For BMRB entry 25910: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 108.694 5.056 RESID 2 (G): C 176.605 176.605 172.307 4.298 RESID 2 (G): CA 44.589 44.589 45.488 -0.899 RESID 2 (G): H 8.454 8.454 8.412 0.042 RESID 3 (T): N 118.182 118.182 118.993 -0.811 RESID 3 (T): HA 4.594 4.594 4.426 0.168 RESID 3 (T): C 173.943 173.943 173.355 0.588 RESID 3 (T): CA 62.633 62.633 61.995 0.638 RESID 3 (T): CB 72.413 72.413 69.572 2.841 RESID 3 (T): H 8.076 8.076 8.250 -0.174 RESID 4 (Y): N 128.256 128.256 128.572 -0.316 RESID 4 (Y): HA 5.271 5.271 4.915 0.356 RESID 4 (Y): C 174.213 174.213 175.450 -1.237 RESID 4 (Y): CA 56.625 56.625 57.955 -1.330 RESID 4 (Y): CB 42.657 42.657 40.406 2.251 RESID 4 (Y): H 9.273 9.273 9.035 0.238 RESID 5 (K): N 124.678 124.678 125.379 -0.701 RESID 5 (K): HA 5.169 5.169 4.773 0.396 RESID 5 (K): C 172.616 172.616 174.787 -2.171 RESID 5 (K): CA 54.875 54.875 55.721 -0.846 RESID 5 (K): CB 28.908 28.908 33.348 -4.440 RESID 5 (K): H 9.075 9.075 9.361 -0.286 RESID 6 (L): N 128.375 128.375 127.510 0.865 RESID 6 (L): HA 4.839 4.839 5.001 -0.162 RESID 6 (L): C 174.425 174.425 175.063 -0.638 RESID 6 (L): CA 52.459 52.459 52.949 -0.490 RESID 6 (L): H 8.541 8.541 8.579 -0.038 RESID 7 (I): N 128.123 128.123 127.448 0.675 RESID 7 (I): HA 4.221 4.221 4.615 -0.394 RESID 7 (I): C 174.566 174.566 174.362 0.204 RESID 7 (I): CA 60.226 60.226 59.992 0.234 RESID 7 (I): CB 37.977 37.977 39.641 -1.664 RESID 7 (I): H 9.020 9.020 8.873 0.147 RESID 8 (L): N 127.628 127.628 129.084 -1.456 RESID 8 (L): HA 4.383 4.383 4.243 0.140 RESID 8 (L): C 174.640 174.640 175.292 -0.652 RESID 8 (L): CA 54.428 54.428 54.748 -0.320 RESID 8 (L): CB 42.014 42.014 42.215 -0.201 RESID 8 (L): H 8.640 8.640 8.858 -0.218 RESID 9 (N): N 128.380 128.380 125.631 2.749 RESID 9 (N): HA 5.214 5.214 5.007 0.207 RESID 9 (N): C 175.683 175.683 174.220 1.463 RESID 9 (N): CA 50.778 50.778 51.731 -0.953 RESID 9 (N): CB 37.691 37.691 39.836 -2.145 RESID 9 (N): H 8.830 8.830 8.861 -0.031 RESID 10 (G): N 111.563 111.563 109.899 1.664 RESID 10 (G): C 173.311 173.311 174.080 -0.769 RESID 10 (G): CA 44.735 44.735 43.503 1.232 RESID 10 (G): H 7.831 7.831 7.828 0.003 RESID 11 (K): N 122.942 122.942 120.096 2.846 RESID 11 (K): HA 3.990 3.990 4.250 -0.260 RESID 11 (K): C 178.822 178.822 176.122 2.700 RESID 11 (K): CA 58.885 58.885 57.766 1.119 RESID 11 (K): CB 32.330 32.330 31.779 0.551 RESID 11 (K): H 9.419 9.419 8.482 0.937 RESID 12 (T): N 110.192 110.192 111.705 -1.513 RESID 12 (T): HA 4.312 4.312 4.328 -0.016 RESID 12 (T): C 173.575 173.575 173.540 0.035 RESID 12 (T): CA 61.517 61.517 63.130 -1.613 RESID 12 (T): CB 69.598 69.598 70.191 -0.593 RESID 12 (T): H 8.743 8.743 8.066 0.677 RESID 13 (L): N 127.300 127.300 119.794 7.506 RESID 13 (L): HA 4.401 4.401 4.927 -0.526 RESID 13 (L): C 173.148 173.148 174.340 -1.192 RESID 13 (L): CA 54.953 54.953 53.172 1.781 RESID 13 (L): CB 43.166 43.166 44.349 -1.183 RESID 13 (L): H 7.273 7.273 7.514 -0.241 RESID 14 (K): N 125.544 125.544 118.920 6.624 RESID 14 (K): HA 5.097 5.097 4.904 0.193 RESID 14 (K): C 176.255 176.255 175.159 1.096 RESID 14 (K): CA 53.661 53.661 55.009 -1.348 RESID 14 (K): CB 34.743 34.743 36.507 -1.764 RESID 14 (K): H 8.062 8.062 8.286 -0.224 RESID 15 (G): N 111.144 111.144 107.666 3.478 RESID 15 (G): C 171.151 171.151 171.875 -0.724 RESID 15 (G): CA 45.006 45.006 45.667 -0.661 RESID 15 (G): H 8.349 8.349 8.126 0.223 RESID 16 (E): N 120.581 120.581 122.531 -1.950 RESID 16 (E): HA 5.546 5.546 5.415 0.131 RESID 16 (E): C 175.034 175.034 175.228 -0.194 RESID 16 (E): CA 54.528 54.528 54.897 -0.369 RESID 16 (E): CB 33.817 33.817 32.279 1.538 RESID 16 (E): H 8.346 8.346 8.573 -0.228 RESID 17 (T): N 117.658 117.658 118.460 -0.802 RESID 17 (T): HA 4.622 4.622 4.799 -0.177 RESID 17 (T): C 171.834 171.834 172.871 -1.037 RESID 17 (T): CA 60.610 60.610 60.111 0.499 RESID 17 (T): CB 69.030 69.030 71.376 -2.346 RESID 17 (T): H 8.636 8.636 8.904 -0.268 RESID 18 (T): N 113.707 113.707 113.304 0.403 RESID 18 (T): HA 5.794 5.794 5.445 0.349 RESID 18 (T): C 173.871 173.871 174.003 -0.132 RESID 18 (T): CA 59.750 59.750 60.944 -1.194 RESID 18 (T): CB 73.077 73.077 71.970 1.107 RESID 18 (T): H 7.970 7.970 8.382 -0.412 RESID 19 (T): N 116.670 116.670 119.524 -2.854 RESID 19 (T): HA 4.606 4.606 4.682 -0.076 RESID 19 (T): C 171.009 171.009 172.876 -1.867 RESID 19 (T): CA 62.179 62.179 61.974 0.205 RESID 19 (T): CB 70.463 70.463 71.582 -1.119 RESID 19 (T): H 9.018 9.018 8.838 0.180 RESID 20 (E): N 126.491 126.491 124.702 1.789 RESID 20 (E): HA 5.528 5.528 5.325 0.203 RESID 20 (E): C 176.205 176.205 175.240 0.965 RESID 20 (E): CA 54.574 54.574 54.705 -0.131 RESID 20 (E): CB 30.757 30.757 31.833 -1.076 RESID 20 (E): H 7.922 7.922 8.656 -0.734 RESID 21 (A): N 126.835 126.835 125.344 1.491 RESID 21 (A): HA 4.740 4.740 4.620 0.120 RESID 21 (A): C 177.223 177.223 176.336 0.887 RESID 21 (A): CA 50.945 50.945 51.639 -0.694 RESID 21 (A): CB 23.578 23.578 21.052 2.526 RESID 21 (A): H 9.183 9.183 8.611 0.572 RESID 22 (V): N 117.316 117.316 118.841 -1.525 RESID 22 (V): HA 4.137 4.137 4.041 0.096 RESID 22 (V): C 174.432 174.432 175.278 -0.846 RESID 22 (V): CA 63.321 63.321 63.892 -0.571 RESID 22 (V): CB 32.120 32.120 32.307 -0.188 RESID 22 (V): H 8.519 8.519 8.612 -0.093 RESID 23 (D): N 116.395 116.395 115.755 0.640 RESID 23 (D): HA 4.580 4.580 4.850 -0.270 RESID 23 (D): C 174.391 174.391 175.643 -1.252 RESID 23 (D): CA 52.345 52.345 53.395 -1.050 RESID 23 (D): CB 42.149 42.149 42.871 -0.722 RESID 23 (D): H 7.191 7.191 7.703 -0.512 RESID 24 (A): N 123.019 123.019 124.076 -1.057 RESID 24 (A): HA 3.349 3.349 3.436 -0.087 RESID 24 (A): C 179.001 179.001 178.419 0.582 RESID 24 (A): CA 54.346 54.346 55.200 -0.854 RESID 24 (A): CB 17.327 17.327 18.489 -1.162 RESID 24 (A): H 8.315 8.315 8.742 -0.427 RESID 25 (A): N 122.203 122.203 119.692 2.511 RESID 25 (A): HA 3.891 3.891 4.035 -0.144 RESID 25 (A): C 180.736 180.736 179.285 1.451 RESID 25 (A): CA 54.646 54.646 54.614 0.032 RESID 25 (A): CB 17.623 17.623 17.969 -0.346 RESID 25 (A): H 7.982 7.982 8.340 -0.358 RESID 26 (T): N 118.231 118.231 114.690 3.541 RESID 26 (T): HA 3.973 3.973 4.082 -0.109 RESID 26 (T): C 175.969 175.969 176.156 -0.187 RESID 26 (T): CA 66.690 66.690 66.077 0.613 RESID 26 (T): CB 66.977 66.977 68.636 -1.659 RESID 26 (T): H 8.258 8.258 7.683 0.575 RESID 27 (A): N 125.522 125.522 125.186 0.336 RESID 27 (A): HA 3.008 3.008 3.983 -0.975 RESID 27 (A): C 176.928 176.928 179.043 -2.115 RESID 27 (A): CA 54.544 54.544 55.595 -1.051 RESID 27 (A): CB 17.299 17.299 18.107 -0.808 RESID 27 (A): H 6.992 6.992 7.443 -0.451 RESID 28 (E): N 118.584 118.584 118.436 0.148 RESID 28 (E): HA 2.575 2.575 3.773 -1.198 RESID 28 (E): C 177.127 177.127 178.355 -1.228 RESID 28 (E): CA 59.522 59.522 59.508 0.014 RESID 28 (E): CB 32.612 32.612 29.359 3.253 RESID 28 (E): H 8.284 8.284 8.067 0.217 RESID 29 (K): N 118.504 118.504 119.198 -0.694 RESID 29 (K): HA 3.654 3.654 3.860 -0.206 RESID 29 (K): C 179.844 179.844 179.271 0.573 RESID 29 (K): CA 59.589 59.589 59.161 0.428 RESID 29 (K): CB 32.200 32.200 32.292 -0.092 RESID 29 (K): H 6.861 6.861 7.687 -0.826 RESID 30 (V): N 122.501 122.501 118.645 3.856 RESID 30 (V): HA 3.550 3.550 3.731 -0.181 RESID 30 (V): C 179.643 179.643 178.577 1.066 RESID 30 (V): CA 65.870 65.870 65.901 -0.031 RESID 30 (V): CB 31.729 31.729 31.551 0.178 RESID 30 (V): H 7.203 7.203 7.754 -0.551 RESID 31 (F): N 122.601 122.601 119.128 3.473 RESID 31 (F): C 178.161 178.161 177.604 0.557 RESID 31 (F): CA 55.903 55.903 61.307 -5.404 RESID 31 (F): H 8.398 8.398 8.645 -0.247 RESID 32 (K): N 124.739 124.739 120.847 3.892 RESID 32 (K): HA 4.085 4.085 4.082 0.003 RESID 32 (K): C 179.432 179.432 178.607 0.825 RESID 32 (K): CA 59.714 59.714 60.166 -0.452 RESID 32 (K): CB 31.660 31.660 31.918 -0.258 RESID 32 (K): H 9.078 9.078 8.422 0.656 RESID 33 (Q): N 121.561 121.561 117.770 3.791 RESID 33 (Q): HA 3.986 3.986 4.000 -0.014 RESID 33 (Q): C 176.867 176.867 178.483 -1.616 RESID 33 (Q): CA 58.531 58.531 58.899 -0.368 RESID 33 (Q): CB 27.914 27.914 28.638 -0.724 RESID 33 (Q): H 7.325 7.325 7.794 -0.469 RESID 34 (Y): N 122.729 122.729 120.101 2.628 RESID 34 (Y): HA 4.206 4.206 4.149 0.057 RESID 34 (Y): C 178.875 178.875 177.129 1.746 RESID 34 (Y): CA 61.673 61.673 60.785 0.888 RESID 34 (Y): CB 38.779 38.779 38.221 0.558 RESID 34 (Y): H 8.165 8.165 8.061 0.104 RESID 35 (A): N 124.565 124.565 121.689 2.876 RESID 35 (A): HA 3.754 3.754 3.362 0.392 RESID 35 (A): C 174.251 174.251 179.545 -5.294 RESID 35 (A): CA 56.260 56.260 55.147 1.113 RESID 35 (A): CB 17.622 17.622 18.024 -0.402 RESID 35 (A): H 9.126 9.126 8.784 0.342 RESID 36 (N): N 119.406 119.406 116.076 3.330 RESID 36 (N): HA 4.370 4.370 4.589 -0.219 RESID 36 (N): C 179.225 179.225 177.085 2.140 RESID 36 (N): CA 56.845 56.845 55.324 1.521 RESID 36 (N): CB 38.724 38.724 38.814 -0.090 RESID 36 (N): H 8.156 8.156 8.149 0.007 RESID 37 (D): N 123.289 123.289 119.117 4.172 RESID 37 (D): HA 4.291 4.291 4.441 -0.150 RESID 37 (D): C 176.917 176.917 178.135 -1.218 RESID 37 (D): CA 56.791 56.791 56.426 0.365 RESID 37 (D): CB 41.927 41.927 41.206 0.720 RESID 37 (D): H 8.854 8.854 7.839 1.015 RESID 38 (N): N 117.154 117.154 116.339 0.815 RESID 38 (N): HA 4.528 4.528 4.662 -0.134 RESID 38 (N): C 173.809 173.809 175.971 -2.162 RESID 38 (N): CA 53.604 53.604 53.150 0.454 RESID 38 (N): H 7.302 7.302 7.993 -0.691 RESID 39 (G): N 109.931 109.931 107.277 2.654 RESID 39 (G): C 177.482 177.482 173.343 4.139 RESID 39 (G): CA 46.647 46.647 44.755 1.892 RESID 39 (G): H 7.716 7.716 7.596 0.120 RESID 40 (V): N 122.793 122.793 120.208 2.585 RESID 40 (V): HA 4.099 4.099 4.495 -0.396 RESID 40 (V): C 173.752 173.752 173.827 -0.075 RESID 40 (V): CA 61.738 61.738 60.912 0.826 RESID 40 (V): CB 32.918 32.918 34.366 -1.448 RESID 40 (V): H 8.027 8.027 7.933 0.094 RESID 41 (D): N 129.935 129.935 127.762 2.173 RESID 41 (D): HA 4.825 4.825 4.852 -0.027 RESID 41 (D): C 174.270 174.270 174.591 -0.321 RESID 41 (D): CA 52.473 52.473 53.532 -1.059 RESID 41 (D): CB 42.513 42.513 42.480 0.033 RESID 41 (D): H 8.588 8.588 9.049 -0.461 RESID 42 (G): N 109.126 109.126 109.243 -0.117 RESID 42 (G): C 171.778 171.778 173.083 -1.305 RESID 42 (G): CA 45.243 45.243 44.419 0.824 RESID 42 (G): H 7.672 7.672 7.782 -0.110 RESID 43 (E): N 122.448 122.448 121.849 0.599 RESID 43 (E): HA 4.628 4.628 4.499 0.129 RESID 43 (E): C 176.874 176.874 176.591 0.283 RESID 43 (E): CA 55.350 55.350 54.979 0.371 RESID 43 (E): CB 31.207 31.207 30.506 0.701 RESID 43 (E): H 8.089 8.089 8.377 -0.288 RESID 44 (W): N 130.232 130.232 128.282 1.950 RESID 44 (W): HA 5.313 5.313 5.015 0.298 RESID 44 (W): C 176.867 176.867 176.713 0.154 RESID 44 (W): CA 57.688 57.688 57.436 0.252 RESID 44 (W): CB 30.268 30.268 29.244 1.024 RESID 44 (W): H 9.284 9.284 8.850 0.434 RESID 45 (T): N 116.544 116.544 121.040 -4.496 RESID 45 (T): HA 4.626 4.626 4.785 -0.159 RESID 45 (T): C 172.518 172.518 172.687 -0.169 RESID 45 (T): CA 60.392 60.392 61.478 -1.086 RESID 45 (T): CB 72.517 72.517 70.987 1.530 RESID 45 (T): H 9.192 9.192 9.309 -0.117 RESID 46 (Y): N 122.420 122.420 123.552 -1.132 RESID 46 (Y): HA 4.375 4.375 5.221 -0.846 RESID 46 (Y): C 173.077 173.077 174.144 -1.067 RESID 46 (Y): CA 56.663 56.663 54.503 2.160 RESID 46 (Y): CB 38.701 38.701 39.936 -1.235 RESID 46 (Y): H 8.512 8.512 8.077 0.435 RESID 47 (D): N 130.329 130.329 122.678 7.651 RESID 47 (D): HA 4.520 4.520 4.920 -0.400 RESID 47 (D): C 174.266 174.266 176.008 -1.742 RESID 47 (D): CA 51.864 51.864 53.202 -1.338 RESID 47 (D): CB 42.670 42.670 43.832 -1.162 RESID 47 (D): H 7.613 7.613 8.763 -1.150 RESID 48 (D): N 126.699 126.699 126.416 0.283 RESID 48 (D): HA 4.019 4.019 4.446 -0.427 RESID 48 (D): C 177.981 177.981 177.366 0.615 RESID 48 (D): CA 56.198 56.198 56.660 -0.462 RESID 48 (D): CB 41.614 41.614 40.938 0.676 RESID 48 (D): H 8.422 8.422 8.841 -0.419 RESID 49 (A): N 121.819 121.819 121.006 0.813 RESID 49 (A): HA 4.021 4.021 4.178 -0.157 RESID 49 (A): C 179.522 179.522 179.236 0.286 RESID 49 (A): CA 54.829 54.829 54.539 0.290 RESID 49 (A): CB 18.168 18.168 18.516 -0.348 RESID 49 (A): H 8.202 8.202 8.176 0.026 RESID 50 (T): N 105.089 105.089 111.311 -6.222 RESID 50 (T): HA 4.318 4.318 4.359 -0.041 RESID 50 (T): C 174.943 174.943 174.793 0.150 RESID 50 (T): CA 60.343 60.343 62.327 -1.984 RESID 50 (T): CB 69.532 69.532 69.459 0.073 RESID 50 (T): H 6.890 6.890 8.460 -1.570 RESID 51 (K): N 125.512 125.512 115.229 10.283 RESID 51 (K): HA 4.079 4.079 3.790 0.289 RESID 51 (K): C 174.733 174.733 175.266 -0.533 RESID 51 (K): CA 57.119 57.119 57.518 -0.399 RESID 51 (K): CB 33.975 33.975 29.685 4.290 RESID 51 (K): H 7.764 7.764 7.934 -0.170 RESID 52 (T): N 112.742 112.742 110.371 2.371 RESID 52 (T): HA 5.437 5.437 5.347 0.090 RESID 52 (T): C 174.733 174.733 173.693 1.040 RESID 52 (T): CA 62.078 62.078 60.469 1.609 RESID 52 (T): CB 63.076 63.076 70.722 -7.646 RESID 52 (T): H 7.261 7.261 7.728 -0.467 RESID 53 (F): N 132.937 132.937 123.605 9.332 RESID 53 (F): HA 5.641 5.641 5.407 0.234 RESID 53 (F): C 174.377 174.377 173.944 0.433 RESID 53 (F): CA 56.995 56.995 56.331 0.664 RESID 53 (F): CB 42.679 42.679 42.360 0.319 RESID 53 (F): H 10.363 10.363 9.270 1.093 RESID 54 (T): N 119.069 119.069 123.713 -4.644 RESID 54 (T): HA 5.140 5.140 5.072 0.068 RESID 54 (T): C 172.417 172.417 173.567 -1.150 RESID 54 (T): CA 61.408 61.408 61.511 -0.103 RESID 54 (T): CB 65.839 65.839 70.417 -4.578 RESID 54 (T): H 9.011 9.011 9.217 -0.206 RESID 55 (V): N 125.268 125.268 128.091 -2.823 RESID 55 (V): HA 4.382 4.382 4.151 0.231 RESID 55 (V): CA 57.834 57.834 60.580 -2.746 RESID 55 (V): CB 32.223 32.223 30.333 1.890 RESID 55 (V): H 8.122 8.122 8.701 -0.579 RESID 56 (T): N 125.548 125.548 125.307 0.241 RESID 56 (T): C 173.901 173.901 173.499 0.402 RESID 56 (T): CA 61.272 61.272 62.477 -1.205 RESID 56 (T): H 8.306 8.306 8.449 -0.143 N HA C CA CB H RESID 3 (T): -0.811 0.168 0.588 0.638 2.841 -0.174 RESID 4 (Y): -0.316 0.356 -1.237 -1.330 2.251 0.238 RESID 5 (K): -0.701 0.396 -2.171 -0.846 -4.440 -0.286 RESID 6 (L): 0.865 -0.162 -0.638 -0.490 ----- -0.038 RESID 7 (I): 0.675 -0.394 0.204 0.234 -1.664 0.147 RESID 8 (L): -1.456 0.140 -0.652 -0.320 -0.201 -0.218 RESID 9 (N): 2.749 0.207 1.463 -0.953 -2.145 -0.031 RESID 10 (G): 1.664 ----- -0.769 1.232 ----- 0.003 RESID 11 (K): 2.846 -0.260 2.700 1.119 0.551 0.937 RESID 12 (T): -1.513 -0.016 0.035 -1.613 -0.593 0.677 RESID 13 (L): 7.506 -0.526 -1.192 1.781 -1.183 -0.241 RESID 14 (K): 6.624 0.193 1.096 -1.348 -1.764 -0.224 RESID 15 (G): 3.478 ----- -0.724 -0.661 ----- 0.223 RESID 16 (E): -1.950 0.131 -0.194 -0.369 1.538 -0.228 RESID 17 (T): -0.802 -0.177 -1.037 0.499 -2.346 -0.268 RESID 18 (T): 0.403 0.349 -0.132 -1.194 1.107 -0.412 RESID 19 (T): -2.854 -0.076 -1.867 0.205 -1.119 0.180 RESID 20 (E): 1.789 0.203 0.965 -0.131 -1.076 -0.734 RESID 21 (A): 1.491 0.120 0.887 -0.694 2.526 0.572 RESID 22 (V): -1.525 0.096 -0.846 -0.571 -0.188 -0.093 RESID 23 (D): 0.640 -0.270 -1.252 -1.050 -0.722 -0.512 RESID 24 (A): -1.057 -0.087 0.582 -0.854 -1.162 -0.427 RESID 25 (A): 2.511 -0.144 1.451 0.032 -0.346 -0.358 RESID 26 (T): 3.541 -0.109 -0.187 0.613 -1.659 0.575 RESID 27 (A): 0.336 -0.975 -2.115 -1.051 -0.808 -0.451 RESID 28 (E): 0.148 -1.198 -1.228 0.014 3.253 0.217 RESID 29 (K): -0.694 -0.206 0.573 0.428 -0.092 -0.826 RESID 30 (V): 3.856 -0.181 1.066 -0.031 0.178 -0.551 RESID 31 (F): 3.473 ----- 0.557 -5.404 ----- -0.247 RESID 32 (K): 3.892 0.003 0.825 -0.452 -0.258 0.656 RESID 33 (Q): 3.791 -0.014 -1.616 -0.368 -0.724 -0.469 RESID 34 (Y): 2.628 0.057 1.746 0.888 0.558 0.104 RESID 35 (A): 2.876 0.392 -5.294 1.113 -0.402 0.342 RESID 36 (N): 3.330 -0.219 2.140 1.521 -0.090 0.007 RESID 37 (D): 4.172 -0.150 -1.218 0.365 0.720 1.015 RESID 38 (N): 0.815 -0.134 -2.162 0.454 ----- -0.691 RESID 39 (G): 2.654 ----- 4.139 1.892 ----- 0.120 RESID 40 (V): 2.585 -0.396 -0.075 0.826 -1.448 0.094 RESID 41 (D): 2.173 -0.027 -0.321 -1.059 0.033 -0.461 RESID 42 (G): -0.117 ----- -1.305 0.824 ----- -0.110 RESID 43 (E): 0.599 0.129 0.283 0.371 0.701 -0.288 RESID 44 (W): 1.950 0.298 0.154 0.252 1.024 0.434 RESID 45 (T): -4.496 -0.159 -0.169 -1.086 1.530 -0.117 RESID 46 (Y): -1.132 -0.846 -1.067 2.160 -1.235 0.435 RESID 47 (D): 7.651 -0.400 -1.742 -1.338 -1.162 -1.150 RESID 48 (D): 0.283 -0.427 0.615 -0.462 0.676 -0.419 RESID 49 (A): 0.813 -0.157 0.286 0.290 -0.348 0.026 RESID 50 (T): -6.222 -0.041 0.150 -1.984 0.073 -1.570 RESID 51 (K): 10.283 0.289 -0.533 -0.399 4.290 -0.170 RESID 52 (T): 2.371 0.090 1.040 1.609 -7.646 -0.467 RESID 53 (F): 9.332 0.234 0.433 0.664 0.319 1.093 RESID 54 (T): -4.644 0.068 -1.150 -0.103 -4.578 -0.206 RESID 55 (V): -2.823 0.231 ----- -2.746 1.890 -0.579 RESID 56 (T): 0.241 ----- 0.402 -1.205 ----- -0.143 DATA CS_STAT_INFO N RMS: 3.505 ppm Count: 55 Average Difference: -1.436 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 58 Average Difference: 0.075 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.551 ppm Count: 54 Average Difference: 0.078 +/- 1.563 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 55 Average Difference: 0.200 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 2.042 ppm Count: 46 Average Difference: 0.290 +/- 2.044 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 55 Average Difference: 0.091 +/- 0.500 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 109.676 4.074 RESID 2 (G): C 176.605 176.605 174.133 2.472 RESID 2 (G): CA 44.589 44.589 44.771 -0.182 RESID 2 (G): H 8.454 8.454 8.361 0.093 RESID 3 (T): N 118.182 118.182 118.602 -0.420 RESID 3 (T): HA 4.594 4.594 4.486 0.108 RESID 3 (T): C 173.943 173.943 173.730 0.213 RESID 3 (T): CA 62.633 62.633 62.074 0.559 RESID 3 (T): CB 72.413 72.413 69.472 2.942 RESID 3 (T): H 8.076 8.076 7.971 0.105 RESID 4 (Y): N 128.256 128.256 127.355 0.901 RESID 4 (Y): HA 5.271 5.271 4.653 0.618 RESID 4 (Y): C 174.213 174.213 175.335 -1.122 RESID 4 (Y): CA 56.625 56.625 57.765 -1.140 RESID 4 (Y): CB 42.657 42.657 38.583 4.074 RESID 4 (Y): H 9.273 9.273 9.018 0.255 RESID 5 (K): N 124.678 124.678 125.207 -0.529 RESID 5 (K): HA 5.169 5.169 4.398 0.771 RESID 5 (K): C 172.616 172.616 175.064 -2.448 RESID 5 (K): CA 54.875 54.875 56.707 -1.832 RESID 5 (K): CB 28.908 28.908 33.157 -4.249 RESID 5 (K): H 9.075 9.075 8.467 0.608 RESID 6 (L): N 128.375 128.375 127.068 1.307 RESID 6 (L): HA 4.839 4.839 4.952 -0.113 RESID 6 (L): C 174.425 174.425 174.905 -0.480 RESID 6 (L): CA 52.459 52.459 52.692 -0.233 RESID 6 (L): H 8.541 8.541 8.700 -0.159 RESID 7 (I): N 128.123 128.123 127.853 0.270 RESID 7 (I): HA 4.221 4.221 4.502 -0.281 RESID 7 (I): C 174.566 174.566 174.014 0.552 RESID 7 (I): CA 60.226 60.226 60.056 0.170 RESID 7 (I): CB 37.977 37.977 39.622 -1.645 RESID 7 (I): H 9.020 9.020 8.604 0.416 RESID 8 (L): N 127.628 127.628 129.341 -1.713 RESID 8 (L): HA 4.383 4.383 4.370 0.013 RESID 8 (L): C 174.640 174.640 174.824 -0.184 RESID 8 (L): CA 54.428 54.428 54.183 0.245 RESID 8 (L): CB 42.014 42.014 43.330 -1.316 RESID 8 (L): H 8.640 8.640 8.825 -0.185 RESID 9 (N): N 128.380 128.380 124.622 3.758 RESID 9 (N): HA 5.214 5.214 4.918 0.296 RESID 9 (N): C 175.683 175.683 173.633 2.050 RESID 9 (N): CA 50.778 50.778 52.288 -1.510 RESID 9 (N): CB 37.691 37.691 41.657 -3.966 RESID 9 (N): H 8.830 8.830 8.580 0.250 RESID 10 (G): N 111.563 111.563 112.120 -0.557 RESID 10 (G): C 173.311 173.311 173.368 -0.057 RESID 10 (G): CA 44.735 44.735 44.586 0.149 RESID 10 (G): H 7.831 7.831 7.794 0.037 RESID 11 (K): N 122.942 122.942 119.989 2.953 RESID 11 (K): HA 3.990 3.990 4.228 -0.238 RESID 11 (K): C 178.822 178.822 176.311 2.511 RESID 11 (K): CA 58.885 58.885 58.015 0.870 RESID 11 (K): CB 32.330 32.330 31.566 0.764 RESID 11 (K): H 9.419 9.419 8.446 0.973 RESID 12 (T): N 110.192 110.192 112.876 -2.684 RESID 12 (T): HA 4.312 4.312 4.311 0.001 RESID 12 (T): C 173.575 173.575 173.656 -0.081 RESID 12 (T): CA 61.517 61.517 63.450 -1.933 RESID 12 (T): CB 69.598 69.598 69.790 -0.192 RESID 12 (T): H 8.743 8.743 8.302 0.441 RESID 13 (L): N 127.300 127.300 119.208 8.092 RESID 13 (L): HA 4.401 4.401 4.903 -0.502 RESID 13 (L): C 173.148 173.148 174.471 -1.323 RESID 13 (L): CA 54.953 54.953 53.266 1.687 RESID 13 (L): CB 43.166 43.166 44.193 -1.027 RESID 13 (L): H 7.273 7.273 7.470 -0.197 RESID 14 (K): N 125.544 125.544 118.586 6.958 RESID 14 (K): HA 5.097 5.097 4.879 0.218 RESID 14 (K): C 176.255 176.255 175.718 0.537 RESID 14 (K): CA 53.661 53.661 54.875 -1.214 RESID 14 (K): CB 34.743 34.743 35.848 -1.105 RESID 14 (K): H 8.062 8.062 8.140 -0.078 RESID 15 (G): N 111.144 111.144 107.371 3.773 RESID 15 (G): C 171.151 171.151 172.443 -1.292 RESID 15 (G): CA 45.006 45.006 45.215 -0.209 RESID 15 (G): H 8.349 8.349 8.425 -0.076 RESID 16 (E): N 120.581 120.581 122.512 -1.931 RESID 16 (E): HA 5.546 5.546 5.433 0.113 RESID 16 (E): C 175.034 175.034 175.198 -0.164 RESID 16 (E): CA 54.528 54.528 55.391 -0.863 RESID 16 (E): CB 33.817 33.817 33.431 0.386 RESID 16 (E): H 8.346 8.346 8.430 -0.084 RESID 17 (T): N 117.658 117.658 118.604 -0.946 RESID 17 (T): HA 4.622 4.622 4.778 -0.156 RESID 17 (T): C 171.834 171.834 172.567 -0.733 RESID 17 (T): CA 60.610 60.610 61.166 -0.556 RESID 17 (T): CB 69.030 69.030 71.094 -2.064 RESID 17 (T): H 8.636 8.636 8.815 -0.179 RESID 18 (T): N 113.707 113.707 113.527 0.180 RESID 18 (T): HA 5.794 5.794 5.100 0.694 RESID 18 (T): C 173.871 173.871 173.885 -0.014 RESID 18 (T): CA 59.750 59.750 61.029 -1.279 RESID 18 (T): CB 73.077 73.077 71.589 1.488 RESID 18 (T): H 7.970 7.970 8.455 -0.485 RESID 19 (T): N 116.670 116.670 119.249 -2.579 RESID 19 (T): HA 4.606 4.606 4.684 -0.078 RESID 19 (T): C 171.009 171.009 172.860 -1.851 RESID 19 (T): CA 62.179 62.179 61.694 0.485 RESID 19 (T): CB 70.463 70.463 71.723 -1.260 RESID 19 (T): H 9.018 9.018 8.463 0.555 RESID 20 (E): N 126.491 126.491 124.226 2.265 RESID 20 (E): HA 5.528 5.528 4.938 0.590 RESID 20 (E): C 176.205 176.205 175.559 0.646 RESID 20 (E): CA 54.574 54.574 55.300 -0.726 RESID 20 (E): CB 30.757 30.757 31.401 -0.645 RESID 20 (E): H 7.922 7.922 8.542 -0.620 RESID 21 (A): N 126.835 126.835 126.045 0.790 RESID 21 (A): HA 4.740 4.740 4.713 0.027 RESID 21 (A): C 177.223 177.223 176.240 0.983 RESID 21 (A): CA 50.945 50.945 51.676 -0.731 RESID 21 (A): CB 23.578 23.578 21.681 1.897 RESID 21 (A): H 9.183 9.183 8.377 0.806 RESID 22 (V): N 117.316 117.316 118.527 -1.211 RESID 22 (V): HA 4.137 4.137 4.348 -0.211 RESID 22 (V): C 174.432 174.432 174.723 -0.291 RESID 22 (V): CA 63.321 63.321 62.935 0.386 RESID 22 (V): CB 32.120 32.120 32.660 -0.540 RESID 22 (V): H 8.519 8.519 8.409 0.110 RESID 23 (D): N 116.395 116.395 117.233 -0.838 RESID 23 (D): HA 4.580 4.580 4.891 -0.311 RESID 23 (D): C 174.391 174.391 175.453 -1.062 RESID 23 (D): CA 52.345 52.345 53.553 -1.208 RESID 23 (D): CB 42.149 42.149 43.220 -1.071 RESID 23 (D): H 7.191 7.191 7.790 -0.599 RESID 24 (A): N 123.019 123.019 124.281 -1.262 RESID 24 (A): HA 3.349 3.349 3.511 -0.162 RESID 24 (A): C 179.001 179.001 178.388 0.613 RESID 24 (A): CA 54.346 54.346 55.079 -0.733 RESID 24 (A): CB 17.327 17.327 18.625 -1.298 RESID 24 (A): H 8.315 8.315 8.701 -0.386 RESID 25 (A): N 122.203 122.203 119.708 2.495 RESID 25 (A): HA 3.891 3.891 4.244 -0.353 RESID 25 (A): C 180.736 180.736 179.238 1.498 RESID 25 (A): CA 54.646 54.646 54.544 0.102 RESID 25 (A): CB 17.623 17.623 17.877 -0.254 RESID 25 (A): H 7.982 7.982 8.356 -0.374 RESID 26 (T): N 118.231 118.231 115.699 2.532 RESID 26 (T): HA 3.973 3.973 3.989 -0.016 RESID 26 (T): C 175.969 175.969 176.074 -0.105 RESID 26 (T): CA 66.690 66.690 65.935 0.755 RESID 26 (T): CB 66.977 66.977 68.635 -1.658 RESID 26 (T): H 8.258 8.258 7.481 0.777 RESID 27 (A): N 125.522 125.522 124.374 1.148 RESID 27 (A): HA 3.008 3.008 3.963 -0.955 RESID 27 (A): C 176.928 176.928 178.746 -1.818 RESID 27 (A): CA 54.544 54.544 55.401 -0.857 RESID 27 (A): CB 17.299 17.299 18.039 -0.740 RESID 27 (A): H 6.992 6.992 7.622 -0.630 RESID 28 (E): N 118.584 118.584 118.832 -0.248 RESID 28 (E): HA 2.575 2.575 3.706 -1.131 RESID 28 (E): C 177.127 177.127 178.578 -1.451 RESID 28 (E): CA 59.522 59.522 59.577 -0.055 RESID 28 (E): CB 32.612 32.612 29.340 3.272 RESID 28 (E): H 8.284 8.284 8.409 -0.125 RESID 29 (K): N 118.504 118.504 118.340 0.164 RESID 29 (K): HA 3.654 3.654 3.954 -0.300 RESID 29 (K): C 179.844 179.844 179.322 0.522 RESID 29 (K): CA 59.589 59.589 58.828 0.762 RESID 29 (K): CB 32.200 32.200 32.442 -0.242 RESID 29 (K): H 6.861 6.861 7.402 -0.541 RESID 30 (V): N 122.501 122.501 120.003 2.498 RESID 30 (V): HA 3.550 3.550 3.688 -0.138 RESID 30 (V): C 179.643 179.643 178.382 1.261 RESID 30 (V): CA 65.870 65.870 66.425 -0.555 RESID 30 (V): CB 31.729 31.729 31.793 -0.064 RESID 30 (V): H 7.203 7.203 7.651 -0.448 RESID 31 (F): N 122.601 122.601 118.307 4.294 RESID 31 (F): C 178.161 178.161 177.382 0.779 RESID 31 (F): CA 55.903 55.903 60.596 -4.692 RESID 31 (F): H 8.398 8.398 8.745 -0.347 RESID 32 (K): N 124.739 124.739 121.345 3.394 RESID 32 (K): HA 4.085 4.085 4.078 0.007 RESID 32 (K): C 179.432 179.432 178.437 0.995 RESID 32 (K): CA 59.714 59.714 60.490 -0.776 RESID 32 (K): CB 31.660 31.660 32.038 -0.377 RESID 32 (K): H 9.078 9.078 7.827 1.251 RESID 33 (Q): N 121.561 121.561 117.696 3.865 RESID 33 (Q): HA 3.986 3.986 4.004 -0.018 RESID 33 (Q): C 176.867 176.867 178.244 -1.377 RESID 33 (Q): CA 58.531 58.531 59.152 -0.621 RESID 33 (Q): CB 27.914 27.914 28.576 -0.662 RESID 33 (Q): H 7.325 7.325 7.798 -0.473 RESID 34 (Y): N 122.729 122.729 120.573 2.156 RESID 34 (Y): HA 4.206 4.206 4.193 0.013 RESID 34 (Y): C 178.875 178.875 177.196 1.679 RESID 34 (Y): CA 61.673 61.673 61.047 0.626 RESID 34 (Y): CB 38.779 38.779 38.240 0.539 RESID 34 (Y): H 8.165 8.165 8.276 -0.111 RESID 35 (A): N 124.565 124.565 121.134 3.431 RESID 35 (A): HA 3.754 3.754 3.554 0.200 RESID 35 (A): C 174.251 174.251 179.394 -5.143 RESID 35 (A): CA 56.260 56.260 55.137 1.123 RESID 35 (A): CB 17.622 17.622 18.055 -0.433 RESID 35 (A): H 9.126 9.126 8.555 0.571 RESID 36 (N): N 119.406 119.406 117.773 1.633 RESID 36 (N): HA 4.370 4.370 4.438 -0.068 RESID 36 (N): C 179.225 179.225 178.041 1.184 RESID 36 (N): CA 56.845 56.845 56.082 0.763 RESID 36 (N): CB 38.724 38.724 38.738 -0.014 RESID 36 (N): H 8.156 8.156 8.502 -0.346 RESID 37 (D): N 123.289 123.289 120.568 2.721 RESID 37 (D): HA 4.291 4.291 4.455 -0.164 RESID 37 (D): C 176.917 176.917 178.050 -1.133 RESID 37 (D): CA 56.791 56.791 56.602 0.189 RESID 37 (D): CB 41.927 41.927 40.969 0.958 RESID 37 (D): H 8.854 8.854 8.638 0.216 RESID 38 (N): N 117.154 117.154 116.379 0.775 RESID 38 (N): HA 4.528 4.528 4.669 -0.141 RESID 38 (N): C 173.809 173.809 175.477 -1.668 RESID 38 (N): CA 53.604 53.604 52.544 1.060 RESID 38 (N): H 7.302 7.302 7.949 -0.647 RESID 39 (G): N 109.931 109.931 107.430 2.501 RESID 39 (G): C 177.482 177.482 173.057 4.425 RESID 39 (G): CA 46.647 46.647 45.397 1.250 RESID 39 (G): H 7.716 7.716 7.719 -0.003 RESID 40 (V): N 122.793 122.793 118.788 4.005 RESID 40 (V): HA 4.099 4.099 4.858 -0.759 RESID 40 (V): C 173.752 173.752 173.893 -0.141 RESID 40 (V): CA 61.738 61.738 60.516 1.222 RESID 40 (V): CB 32.918 32.918 34.896 -1.978 RESID 40 (V): H 8.027 8.027 7.867 0.160 RESID 41 (D): N 129.935 129.935 124.612 5.323 RESID 41 (D): HA 4.825 4.825 4.806 0.019 RESID 41 (D): C 174.270 174.270 174.918 -0.648 RESID 41 (D): CA 52.473 52.473 54.144 -1.671 RESID 41 (D): CB 42.513 42.513 43.278 -0.765 RESID 41 (D): H 8.588 8.588 8.356 0.232 RESID 42 (G): N 109.126 109.126 109.581 -0.455 RESID 42 (G): C 171.778 171.778 172.733 -0.955 RESID 42 (G): CA 45.243 45.243 44.069 1.173 RESID 42 (G): H 7.672 7.672 7.877 -0.205 RESID 43 (E): N 122.448 122.448 120.527 1.921 RESID 43 (E): HA 4.628 4.628 4.559 0.069 RESID 43 (E): C 176.874 176.874 176.858 0.016 RESID 43 (E): CA 55.350 55.350 55.551 -0.201 RESID 43 (E): CB 31.207 31.207 30.778 0.429 RESID 43 (E): H 8.089 8.089 8.299 -0.210 RESID 44 (W): N 130.232 130.232 128.059 2.173 RESID 44 (W): HA 5.313 5.313 5.161 0.152 RESID 44 (W): C 176.867 176.867 176.796 0.071 RESID 44 (W): CA 57.688 57.688 56.594 1.094 RESID 44 (W): CB 30.268 30.268 29.533 0.735 RESID 44 (W): H 9.284 9.284 9.048 0.236 RESID 45 (T): N 116.544 116.544 121.846 -5.302 RESID 45 (T): HA 4.626 4.626 4.871 -0.245 RESID 45 (T): C 172.518 172.518 172.932 -0.414 RESID 45 (T): CA 60.392 60.392 61.640 -1.248 RESID 45 (T): CB 72.517 72.517 70.642 1.875 RESID 45 (T): H 9.192 9.192 9.140 0.052 RESID 46 (Y): N 122.420 122.420 125.524 -3.104 RESID 46 (Y): HA 4.375 4.375 4.523 -0.148 RESID 46 (Y): C 173.077 173.077 174.649 -1.572 RESID 46 (Y): CA 56.663 56.663 55.387 1.276 RESID 46 (Y): CB 38.701 38.701 38.654 0.047 RESID 46 (Y): H 8.512 8.512 8.597 -0.085 RESID 47 (D): N 130.329 130.329 123.971 6.358 RESID 47 (D): HA 4.520 4.520 4.688 -0.168 RESID 47 (D): C 174.266 174.266 176.036 -1.770 RESID 47 (D): CA 51.864 51.864 52.742 -0.878 RESID 47 (D): CB 42.670 42.670 41.352 1.318 RESID 47 (D): H 7.613 7.613 8.657 -1.044 RESID 48 (D): N 126.699 126.699 124.440 2.259 RESID 48 (D): HA 4.019 4.019 4.430 -0.411 RESID 48 (D): C 177.981 177.981 177.013 0.968 RESID 48 (D): CA 56.198 56.198 56.611 -0.413 RESID 48 (D): CB 41.614 41.614 40.737 0.877 RESID 48 (D): H 8.422 8.422 8.739 -0.317 RESID 49 (A): N 121.819 121.819 123.191 -1.372 RESID 49 (A): HA 4.021 4.021 4.205 -0.184 RESID 49 (A): C 179.522 179.522 179.551 -0.029 RESID 49 (A): CA 54.829 54.829 54.361 0.468 RESID 49 (A): CB 18.168 18.168 18.909 -0.741 RESID 49 (A): H 8.202 8.202 8.019 0.183 RESID 50 (T): N 105.089 105.089 112.532 -7.443 RESID 50 (T): HA 4.318 4.318 4.253 0.065 RESID 50 (T): C 174.943 174.943 174.799 0.144 RESID 50 (T): CA 60.343 60.343 63.142 -2.799 RESID 50 (T): CB 69.532 69.532 69.487 0.045 RESID 50 (T): H 6.890 6.890 8.239 -1.349 RESID 51 (K): N 125.512 125.512 118.907 6.605 RESID 51 (K): HA 4.079 4.079 4.025 0.054 RESID 51 (K): C 174.733 174.733 174.731 0.002 RESID 51 (K): CA 57.119 57.119 57.370 -0.251 RESID 51 (K): CB 33.975 33.975 31.713 2.262 RESID 51 (K): H 7.764 7.764 8.197 -0.433 RESID 52 (T): N 112.742 112.742 108.993 3.749 RESID 52 (T): HA 5.437 5.437 4.901 0.536 RESID 52 (T): C 174.733 174.733 172.429 2.304 RESID 52 (T): CA 62.078 62.078 60.677 1.401 RESID 52 (T): CB 63.076 63.076 72.127 -9.051 RESID 52 (T): H 7.261 7.261 8.194 -0.933 RESID 53 (F): N 132.937 132.937 123.146 9.791 RESID 53 (F): HA 5.641 5.641 5.316 0.325 RESID 53 (F): C 174.377 174.377 173.897 0.480 RESID 53 (F): CA 56.995 56.995 56.126 0.869 RESID 53 (F): CB 42.679 42.679 41.795 0.884 RESID 53 (F): H 10.363 10.363 9.172 1.191 RESID 54 (T): N 119.069 119.069 123.801 -4.732 RESID 54 (T): HA 5.140 5.140 5.097 0.043 RESID 54 (T): C 172.417 172.417 173.324 -0.907 RESID 54 (T): CA 61.408 61.408 61.118 0.290 RESID 54 (T): CB 65.839 65.839 70.732 -4.893 RESID 54 (T): H 9.011 9.011 8.577 0.434 RESID 55 (V): N 125.268 125.268 127.119 -1.851 RESID 55 (V): HA 4.382 4.382 4.156 0.226 RESID 55 (V): CA 57.834 57.834 60.599 -2.765 RESID 55 (V): CB 32.223 32.223 30.714 1.509 RESID 55 (V): H 8.122 8.122 8.675 -0.553 RESID 56 (T): N 125.548 125.548 125.213 0.335 RESID 56 (T): C 173.901 173.901 173.406 0.495 RESID 56 (T): CA 61.272 61.272 62.483 -1.211 RESID 56 (T): H 8.306 8.306 8.855 -0.549 N HA C CA CB H RESID 3 (T): -0.420 0.108 0.213 0.559 2.942 0.105 RESID 4 (Y): 0.901 0.618 -1.122 -1.140 4.074 0.255 RESID 5 (K): -0.529 0.771 -2.448 -1.832 -4.249 0.608 RESID 6 (L): 1.307 -0.113 -0.480 -0.233 ----- -0.159 RESID 7 (I): 0.270 -0.281 0.552 0.170 -1.645 0.416 RESID 8 (L): -1.713 0.013 -0.184 0.245 -1.316 -0.185 RESID 9 (N): 3.758 0.296 2.050 -1.510 -3.966 0.250 RESID 10 (G): -0.557 ----- -0.057 0.149 ----- 0.037 RESID 11 (K): 2.953 -0.238 2.511 0.870 0.764 0.973 RESID 12 (T): -2.684 0.001 -0.081 -1.933 -0.192 0.441 RESID 13 (L): 8.092 -0.502 -1.323 1.687 -1.027 -0.197 RESID 14 (K): 6.958 0.218 0.537 -1.214 -1.105 -0.078 RESID 15 (G): 3.773 ----- -1.292 -0.209 ----- -0.076 RESID 16 (E): -1.931 0.113 -0.164 -0.863 0.386 -0.084 RESID 17 (T): -0.946 -0.156 -0.733 -0.556 -2.064 -0.179 RESID 18 (T): 0.180 0.694 -0.014 -1.279 1.488 -0.485 RESID 19 (T): -2.579 -0.078 -1.851 0.485 -1.260 0.555 RESID 20 (E): 2.265 0.590 0.646 -0.726 -0.645 -0.620 RESID 21 (A): 0.790 0.027 0.983 -0.731 1.897 0.806 RESID 22 (V): -1.211 -0.211 -0.291 0.386 -0.540 0.110 RESID 23 (D): -0.838 -0.311 -1.062 -1.208 -1.071 -0.599 RESID 24 (A): -1.262 -0.162 0.613 -0.733 -1.298 -0.386 RESID 25 (A): 2.495 -0.353 1.498 0.102 -0.254 -0.374 RESID 26 (T): 2.532 -0.016 -0.105 0.755 -1.658 0.777 RESID 27 (A): 1.148 -0.955 -1.818 -0.857 -0.740 -0.630 RESID 28 (E): -0.248 -1.131 -1.451 -0.055 3.272 -0.125 RESID 29 (K): 0.164 -0.300 0.522 0.762 -0.242 -0.541 RESID 30 (V): 2.498 -0.138 1.261 -0.555 -0.064 -0.448 RESID 31 (F): 4.294 ----- 0.779 -4.692 ----- -0.347 RESID 32 (K): 3.394 0.007 0.995 -0.776 -0.377 1.251 RESID 33 (Q): 3.865 -0.018 -1.377 -0.621 -0.662 -0.473 RESID 34 (Y): 2.156 0.013 1.679 0.626 0.539 -0.111 RESID 35 (A): 3.431 0.200 -5.143 1.123 -0.433 0.571 RESID 36 (N): 1.633 -0.068 1.184 0.763 -0.014 -0.346 RESID 37 (D): 2.721 -0.164 -1.133 0.189 0.958 0.216 RESID 38 (N): 0.775 -0.141 -1.668 1.060 ----- -0.647 RESID 39 (G): 2.501 ----- 4.425 1.250 ----- -0.003 RESID 40 (V): 4.005 -0.759 -0.141 1.222 -1.978 0.160 RESID 41 (D): 5.323 0.019 -0.648 -1.671 -0.765 0.232 RESID 42 (G): -0.455 ----- -0.955 1.173 ----- -0.205 RESID 43 (E): 1.921 0.069 0.016 -0.201 0.429 -0.210 RESID 44 (W): 2.173 0.152 0.071 1.094 0.735 0.236 RESID 45 (T): -5.302 -0.245 -0.414 -1.248 1.875 0.052 RESID 46 (Y): -3.104 -0.148 -1.572 1.276 0.047 -0.085 RESID 47 (D): 6.358 -0.168 -1.770 -0.878 1.318 -1.044 RESID 48 (D): 2.259 -0.411 0.968 -0.413 0.877 -0.317 RESID 49 (A): -1.372 -0.184 -0.029 0.468 -0.741 0.183 RESID 50 (T): -7.443 0.065 0.144 -2.799 0.045 -1.349 RESID 51 (K): 6.605 0.054 0.002 -0.251 2.262 -0.433 RESID 52 (T): 3.749 0.536 2.304 1.401 -9.051 -0.933 RESID 53 (F): 9.791 0.325 0.480 0.869 0.884 1.191 RESID 54 (T): -4.732 0.043 -0.907 0.290 -4.893 0.434 RESID 55 (V): -1.851 0.226 ----- -2.765 1.509 -0.553 RESID 56 (T): 0.335 ----- 0.495 -1.211 ----- -0.549 DATA CS_STAT_INFO N RMS: 3.499 ppm Count: 55 Average Difference: -1.314 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 58 Average Difference: 0.044 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.473 ppm Count: 54 Average Difference: 0.052 +/- 1.486 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 55 Average Difference: 0.261 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 2.205 ppm Count: 46 Average Difference: 0.347 +/- 2.202 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 55 Average Difference: 0.051 +/- 0.526 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 111.743 2.007 RESID 2 (G): C 176.605 176.605 171.920 4.685 RESID 2 (G): CA 44.589 44.589 45.454 -0.865 RESID 2 (G): H 8.454 8.454 8.736 -0.282 RESID 3 (T): N 118.182 118.182 116.726 1.456 RESID 3 (T): HA 4.594 4.594 4.757 -0.163 RESID 3 (T): C 173.943 173.943 173.690 0.253 RESID 3 (T): CA 62.633 62.633 62.532 0.101 RESID 3 (T): CB 72.413 72.413 68.924 3.489 RESID 3 (T): H 8.076 8.076 8.141 -0.065 RESID 4 (Y): N 128.256 128.256 127.220 1.036 RESID 4 (Y): HA 5.271 5.271 4.899 0.372 RESID 4 (Y): C 174.213 174.213 175.725 -1.512 RESID 4 (Y): CA 56.625 56.625 57.698 -1.073 RESID 4 (Y): CB 42.657 42.657 40.623 2.034 RESID 4 (Y): H 9.273 9.273 9.338 -0.065 RESID 5 (K): N 124.678 124.678 123.844 0.834 RESID 5 (K): HA 5.169 5.169 4.680 0.489 RESID 5 (K): C 172.616 172.616 175.091 -2.475 RESID 5 (K): CA 54.875 54.875 55.742 -0.867 RESID 5 (K): CB 28.908 28.908 33.034 -4.126 RESID 5 (K): H 9.075 9.075 9.251 -0.176 RESID 6 (L): N 128.375 128.375 127.462 0.913 RESID 6 (L): HA 4.839 4.839 4.907 -0.068 RESID 6 (L): C 174.425 174.425 174.978 -0.553 RESID 6 (L): CA 52.459 52.459 53.657 -1.198 RESID 6 (L): H 8.541 8.541 8.824 -0.283 RESID 7 (I): N 128.123 128.123 126.890 1.233 RESID 7 (I): HA 4.221 4.221 4.613 -0.392 RESID 7 (I): C 174.566 174.566 174.099 0.467 RESID 7 (I): CA 60.226 60.226 59.909 0.317 RESID 7 (I): CB 37.977 37.977 40.457 -2.480 RESID 7 (I): H 9.020 9.020 9.000 0.020 RESID 8 (L): N 127.628 127.628 128.612 -0.984 RESID 8 (L): HA 4.383 4.383 4.477 -0.094 RESID 8 (L): C 174.640 174.640 175.296 -0.656 RESID 8 (L): CA 54.428 54.428 53.996 0.432 RESID 8 (L): CB 42.014 42.014 42.470 -0.456 RESID 8 (L): H 8.640 8.640 8.994 -0.354 RESID 9 (N): N 128.380 128.380 123.521 4.859 RESID 9 (N): HA 5.214 5.214 4.918 0.296 RESID 9 (N): C 175.683 175.683 174.561 1.122 RESID 9 (N): CA 50.778 50.778 51.889 -1.111 RESID 9 (N): CB 37.691 37.691 40.325 -2.634 RESID 9 (N): H 8.830 8.830 8.925 -0.095 RESID 10 (G): N 111.563 111.563 109.889 1.674 RESID 10 (G): C 173.311 173.311 174.358 -1.047 RESID 10 (G): CA 44.735 44.735 44.334 0.401 RESID 10 (G): H 7.831 7.831 8.131 -0.300 RESID 11 (K): N 122.942 122.942 118.999 3.943 RESID 11 (K): HA 3.990 3.990 4.255 -0.265 RESID 11 (K): C 178.822 178.822 176.874 1.948 RESID 11 (K): CA 58.885 58.885 57.837 1.048 RESID 11 (K): CB 32.330 32.330 32.676 -0.346 RESID 11 (K): H 9.419 9.419 8.645 0.774 RESID 12 (T): N 110.192 110.192 111.831 -1.639 RESID 12 (T): HA 4.312 4.312 4.333 -0.021 RESID 12 (T): C 173.575 173.575 173.608 -0.033 RESID 12 (T): CA 61.517 61.517 62.558 -1.041 RESID 12 (T): CB 69.598 69.598 69.837 -0.239 RESID 12 (T): H 8.743 8.743 8.167 0.576 RESID 13 (L): N 127.300 127.300 119.377 7.923 RESID 13 (L): HA 4.401 4.401 4.928 -0.527 RESID 13 (L): C 173.148 173.148 174.388 -1.240 RESID 13 (L): CA 54.953 54.953 53.127 1.826 RESID 13 (L): CB 43.166 43.166 44.335 -1.169 RESID 13 (L): H 7.273 7.273 7.573 -0.300 RESID 14 (K): N 125.544 125.544 118.882 6.662 RESID 14 (K): HA 5.097 5.097 5.133 -0.036 RESID 14 (K): C 176.255 176.255 175.379 0.876 RESID 14 (K): CA 53.661 53.661 54.870 -1.209 RESID 14 (K): CB 34.743 34.743 36.452 -1.709 RESID 14 (K): H 8.062 8.062 8.272 -0.210 RESID 15 (G): N 111.144 111.144 107.783 3.361 RESID 15 (G): C 171.151 171.151 172.093 -0.942 RESID 15 (G): CA 45.006 45.006 45.483 -0.476 RESID 15 (G): H 8.349 8.349 8.361 -0.012 RESID 16 (E): N 120.581 120.581 121.916 -1.335 RESID 16 (E): HA 5.546 5.546 5.452 0.094 RESID 16 (E): C 175.034 175.034 174.888 0.146 RESID 16 (E): CA 54.528 54.528 55.355 -0.827 RESID 16 (E): CB 33.817 33.817 32.324 1.493 RESID 16 (E): H 8.346 8.346 8.710 -0.364 RESID 17 (T): N 117.658 117.658 117.726 -0.068 RESID 17 (T): HA 4.622 4.622 4.834 -0.212 RESID 17 (T): C 171.834 171.834 172.749 -0.915 RESID 17 (T): CA 60.610 60.610 60.300 0.310 RESID 17 (T): CB 69.030 69.030 71.413 -2.383 RESID 17 (T): H 8.636 8.636 8.842 -0.206 RESID 18 (T): N 113.707 113.707 113.340 0.367 RESID 18 (T): HA 5.794 5.794 5.645 0.149 RESID 18 (T): C 173.871 173.871 174.162 -0.291 RESID 18 (T): CA 59.750 59.750 60.661 -0.911 RESID 18 (T): CB 73.077 73.077 71.947 1.130 RESID 18 (T): H 7.970 7.970 8.384 -0.414 RESID 19 (T): N 116.670 116.670 119.427 -2.757 RESID 19 (T): HA 4.606 4.606 4.733 -0.127 RESID 19 (T): C 171.009 171.009 172.853 -1.844 RESID 19 (T): CA 62.179 62.179 61.781 0.398 RESID 19 (T): CB 70.463 70.463 71.840 -1.377 RESID 19 (T): H 9.018 9.018 8.683 0.335 RESID 20 (E): N 126.491 126.491 124.640 1.851 RESID 20 (E): HA 5.528 5.528 5.411 0.117 RESID 20 (E): C 176.205 176.205 175.410 0.795 RESID 20 (E): CA 54.574 54.574 54.675 -0.101 RESID 20 (E): CB 30.757 30.757 31.429 -0.672 RESID 20 (E): H 7.922 7.922 8.655 -0.733 RESID 21 (A): N 126.835 126.835 126.100 0.735 RESID 21 (A): HA 4.740 4.740 4.652 0.088 RESID 21 (A): C 177.223 177.223 176.495 0.728 RESID 21 (A): CA 50.945 50.945 51.046 -0.101 RESID 21 (A): CB 23.578 23.578 21.560 2.018 RESID 21 (A): H 9.183 9.183 8.807 0.376 RESID 22 (V): N 117.316 117.316 118.722 -1.406 RESID 22 (V): HA 4.137 4.137 3.954 0.183 RESID 22 (V): C 174.432 174.432 174.913 -0.481 RESID 22 (V): CA 63.321 63.321 64.796 -1.476 RESID 22 (V): CB 32.120 32.120 32.248 -0.128 RESID 22 (V): H 8.519 8.519 8.704 -0.185 RESID 23 (D): N 116.395 116.395 114.905 1.490 RESID 23 (D): HA 4.580 4.580 4.975 -0.395 RESID 23 (D): C 174.391 174.391 175.958 -1.567 RESID 23 (D): CA 52.345 52.345 53.232 -0.887 RESID 23 (D): CB 42.149 42.149 42.789 -0.640 RESID 23 (D): H 7.191 7.191 7.763 -0.572 RESID 24 (A): N 123.019 123.019 123.011 0.008 RESID 24 (A): HA 3.349 3.349 3.569 -0.220 RESID 24 (A): C 179.001 179.001 178.341 0.660 RESID 24 (A): CA 54.346 54.346 55.231 -0.885 RESID 24 (A): CB 17.327 17.327 18.573 -1.246 RESID 24 (A): H 8.315 8.315 8.727 -0.412 RESID 25 (A): N 122.203 122.203 120.846 1.357 RESID 25 (A): HA 3.891 3.891 3.920 -0.029 RESID 25 (A): C 180.736 180.736 179.151 1.585 RESID 25 (A): CA 54.646 54.646 54.927 -0.281 RESID 25 (A): CB 17.623 17.623 17.639 -0.016 RESID 25 (A): H 7.982 7.982 8.381 -0.399 RESID 26 (T): N 118.231 118.231 115.120 3.111 RESID 26 (T): HA 3.973 3.973 3.836 0.137 RESID 26 (T): C 175.969 175.969 176.284 -0.315 RESID 26 (T): CA 66.690 66.690 66.116 0.574 RESID 26 (T): CB 66.977 66.977 68.344 -1.367 RESID 26 (T): H 8.258 8.258 7.556 0.702 RESID 27 (A): N 125.522 125.522 123.937 1.585 RESID 27 (A): HA 3.008 3.008 3.483 -0.475 RESID 27 (A): C 176.928 176.928 178.686 -1.758 RESID 27 (A): CA 54.544 54.544 54.761 -0.217 RESID 27 (A): CB 17.299 17.299 17.363 -0.064 RESID 27 (A): H 6.992 6.992 7.382 -0.390 RESID 28 (E): N 118.584 118.584 118.551 0.033 RESID 28 (E): HA 2.575 2.575 3.367 -0.792 RESID 28 (E): C 177.127 177.127 178.699 -1.572 RESID 28 (E): CA 59.522 59.522 59.275 0.247 RESID 28 (E): CB 32.612 32.612 29.292 3.320 RESID 28 (E): H 8.284 8.284 8.181 0.103 RESID 29 (K): N 118.504 118.504 118.086 0.418 RESID 29 (K): HA 3.654 3.654 3.780 -0.126 RESID 29 (K): C 179.844 179.844 179.589 0.255 RESID 29 (K): CA 59.589 59.589 59.074 0.515 RESID 29 (K): CB 32.200 32.200 32.356 -0.156 RESID 29 (K): H 6.861 6.861 7.824 -0.963 RESID 30 (V): N 122.501 122.501 120.267 2.234 RESID 30 (V): HA 3.550 3.550 3.779 -0.229 RESID 30 (V): C 179.643 179.643 178.764 0.879 RESID 30 (V): CA 65.870 65.870 65.722 0.148 RESID 30 (V): CB 31.729 31.729 31.697 0.032 RESID 30 (V): H 7.203 7.203 7.318 -0.115 RESID 31 (F): N 122.601 122.601 117.606 4.995 RESID 31 (F): C 178.161 178.161 177.490 0.671 RESID 31 (F): CA 55.903 55.903 60.039 -4.136 RESID 31 (F): H 8.398 8.398 8.483 -0.085 RESID 32 (K): N 124.739 124.739 119.910 4.829 RESID 32 (K): HA 4.085 4.085 4.039 0.046 RESID 32 (K): C 179.432 179.432 178.754 0.678 RESID 32 (K): CA 59.714 59.714 59.782 -0.068 RESID 32 (K): CB 31.660 31.660 31.909 -0.249 RESID 32 (K): H 9.078 9.078 7.567 1.511 RESID 33 (Q): N 121.561 121.561 118.491 3.070 RESID 33 (Q): HA 3.986 3.986 3.995 -0.009 RESID 33 (Q): C 176.867 176.867 178.571 -1.704 RESID 33 (Q): CA 58.531 58.531 58.927 -0.396 RESID 33 (Q): CB 27.914 27.914 28.632 -0.718 RESID 33 (Q): H 7.325 7.325 7.812 -0.487 RESID 34 (Y): N 122.729 122.729 120.637 2.092 RESID 34 (Y): HA 4.206 4.206 4.135 0.071 RESID 34 (Y): C 178.875 178.875 177.273 1.602 RESID 34 (Y): CA 61.673 61.673 60.215 1.458 RESID 34 (Y): CB 38.779 38.779 38.210 0.569 RESID 34 (Y): H 8.165 8.165 7.692 0.473 RESID 35 (A): N 124.565 124.565 120.897 3.668 RESID 35 (A): HA 3.754 3.754 3.503 0.251 RESID 35 (A): C 174.251 174.251 179.721 -5.470 RESID 35 (A): CA 56.260 56.260 55.188 1.072 RESID 35 (A): CB 17.622 17.622 18.167 -0.545 RESID 35 (A): H 9.126 9.126 8.489 0.637 RESID 36 (N): N 119.406 119.406 116.290 3.116 RESID 36 (N): HA 4.370 4.370 4.603 -0.233 RESID 36 (N): C 179.225 179.225 178.235 0.990 RESID 36 (N): CA 56.845 56.845 55.773 1.072 RESID 36 (N): CB 38.724 38.724 38.759 -0.035 RESID 36 (N): H 8.156 8.156 8.542 -0.386 RESID 37 (D): N 123.289 123.289 120.023 3.266 RESID 37 (D): HA 4.291 4.291 4.527 -0.236 RESID 37 (D): C 176.917 176.917 177.509 -0.592 RESID 37 (D): CA 56.791 56.791 56.185 0.605 RESID 37 (D): CB 41.927 41.927 41.199 0.728 RESID 37 (D): H 8.854 8.854 8.049 0.805 RESID 38 (N): N 117.154 117.154 116.105 1.049 RESID 38 (N): HA 4.528 4.528 4.815 -0.287 RESID 38 (N): C 173.809 173.809 175.379 -1.570 RESID 38 (N): CA 53.604 53.604 51.820 1.784 RESID 38 (N): H 7.302 7.302 7.554 -0.252 RESID 39 (G): N 109.931 109.931 108.216 1.715 RESID 39 (G): C 177.482 177.482 173.621 3.861 RESID 39 (G): CA 46.647 46.647 45.502 1.145 RESID 39 (G): H 7.716 7.716 7.485 0.231 RESID 40 (V): N 122.793 122.793 119.898 2.895 RESID 40 (V): HA 4.099 4.099 4.771 -0.672 RESID 40 (V): C 173.752 173.752 174.216 -0.464 RESID 40 (V): CA 61.738 61.738 60.276 1.462 RESID 40 (V): CB 32.918 32.918 33.099 -0.181 RESID 40 (V): H 8.027 8.027 7.828 0.199 RESID 41 (D): N 129.935 129.935 128.177 1.758 RESID 41 (D): HA 4.825 4.825 4.812 0.013 RESID 41 (D): C 174.270 174.270 174.864 -0.594 RESID 41 (D): CA 52.473 52.473 53.821 -1.348 RESID 41 (D): CB 42.513 42.513 43.178 -0.665 RESID 41 (D): H 8.588 8.588 8.837 -0.249 RESID 42 (G): N 109.126 109.126 110.633 -1.507 RESID 42 (G): C 171.778 171.778 173.455 -1.677 RESID 42 (G): CA 45.243 45.243 43.995 1.248 RESID 42 (G): H 7.672 7.672 7.703 -0.031 RESID 43 (E): N 122.448 122.448 120.943 1.505 RESID 43 (E): HA 4.628 4.628 4.504 0.124 RESID 43 (E): C 176.874 176.874 176.047 0.827 RESID 43 (E): CA 55.350 55.350 55.225 0.125 RESID 43 (E): CB 31.207 31.207 30.676 0.531 RESID 43 (E): H 8.089 8.089 8.065 0.024 RESID 44 (W): N 130.232 130.232 126.632 3.600 RESID 44 (W): HA 5.313 5.313 5.017 0.296 RESID 44 (W): C 176.867 176.867 176.578 0.289 RESID 44 (W): CA 57.688 57.688 56.743 0.945 RESID 44 (W): CB 30.268 30.268 30.170 0.098 RESID 44 (W): H 9.284 9.284 8.779 0.505 RESID 45 (T): N 116.544 116.544 119.415 -2.871 RESID 45 (T): HA 4.626 4.626 4.853 -0.227 RESID 45 (T): C 172.518 172.518 173.003 -0.485 RESID 45 (T): CA 60.392 60.392 61.382 -0.990 RESID 45 (T): CB 72.517 72.517 71.684 0.833 RESID 45 (T): H 9.192 9.192 8.552 0.640 RESID 46 (Y): N 122.420 122.420 121.281 1.139 RESID 46 (Y): HA 4.375 4.375 5.160 -0.785 RESID 46 (Y): C 173.077 173.077 173.986 -0.909 RESID 46 (Y): CA 56.663 56.663 54.825 1.838 RESID 46 (Y): CB 38.701 38.701 40.275 -1.574 RESID 46 (Y): H 8.512 8.512 7.884 0.628 RESID 47 (D): N 130.329 130.329 122.881 7.448 RESID 47 (D): HA 4.520 4.520 4.870 -0.350 RESID 47 (D): C 174.266 174.266 175.704 -1.438 RESID 47 (D): CA 51.864 51.864 53.943 -2.079 RESID 47 (D): CB 42.670 42.670 44.552 -1.882 RESID 47 (D): H 7.613 7.613 8.392 -0.779 RESID 48 (D): N 126.699 126.699 124.425 2.274 RESID 48 (D): HA 4.019 4.019 4.482 -0.463 RESID 48 (D): C 177.981 177.981 176.675 1.306 RESID 48 (D): CA 56.198 56.198 56.026 0.172 RESID 48 (D): CB 41.614 41.614 40.670 0.944 RESID 48 (D): H 8.422 8.422 8.727 -0.305 RESID 49 (A): N 121.819 121.819 122.548 -0.729 RESID 49 (A): HA 4.021 4.021 4.193 -0.172 RESID 49 (A): C 179.522 179.522 178.698 0.824 RESID 49 (A): CA 54.829 54.829 54.364 0.465 RESID 49 (A): CB 18.168 18.168 18.770 -0.602 RESID 49 (A): H 8.202 8.202 8.393 -0.191 RESID 50 (T): N 105.089 105.089 106.875 -1.786 RESID 50 (T): HA 4.318 4.318 4.337 -0.019 RESID 50 (T): C 174.943 174.943 174.661 0.282 RESID 50 (T): CA 60.343 60.343 61.968 -1.625 RESID 50 (T): CB 69.532 69.532 69.371 0.161 RESID 50 (T): H 6.890 6.890 7.958 -1.068 RESID 51 (K): N 125.512 125.512 116.849 8.663 RESID 51 (K): HA 4.079 4.079 3.918 0.161 RESID 51 (K): C 174.733 174.733 175.126 -0.393 RESID 51 (K): CA 57.119 57.119 57.537 -0.418 RESID 51 (K): CB 33.975 33.975 29.792 4.183 RESID 51 (K): H 7.764 7.764 8.098 -0.334 RESID 52 (T): N 112.742 112.742 110.210 2.532 RESID 52 (T): HA 5.437 5.437 5.292 0.145 RESID 52 (T): C 174.733 174.733 173.782 0.951 RESID 52 (T): CA 62.078 62.078 60.890 1.188 RESID 52 (T): CB 63.076 63.076 70.615 -7.539 RESID 52 (T): H 7.261 7.261 7.560 -0.299 RESID 53 (F): N 132.937 132.937 123.247 9.690 RESID 53 (F): HA 5.641 5.641 5.303 0.338 RESID 53 (F): C 174.377 174.377 173.842 0.535 RESID 53 (F): CA 56.995 56.995 56.787 0.208 RESID 53 (F): CB 42.679 42.679 42.266 0.413 RESID 53 (F): H 10.363 10.363 9.104 1.259 RESID 54 (T): N 119.069 119.069 122.969 -3.900 RESID 54 (T): HA 5.140 5.140 5.150 -0.010 RESID 54 (T): C 172.417 172.417 173.398 -0.981 RESID 54 (T): CA 61.408 61.408 61.188 0.220 RESID 54 (T): CB 65.839 65.839 70.935 -5.096 RESID 54 (T): H 9.011 9.011 8.960 0.051 RESID 55 (V): N 125.268 125.268 127.798 -2.530 RESID 55 (V): HA 4.382 4.382 4.429 -0.047 RESID 55 (V): CA 57.834 57.834 60.259 -2.425 RESID 55 (V): CB 32.223 32.223 30.905 1.318 RESID 55 (V): H 8.122 8.122 8.820 -0.698 RESID 56 (T): N 125.548 125.548 125.079 0.469 RESID 56 (T): C 173.901 173.901 173.485 0.416 RESID 56 (T): CA 61.272 61.272 61.697 -0.425 RESID 56 (T): H 8.306 8.306 8.057 0.249 N HA C CA CB H RESID 3 (T): 1.456 -0.163 0.253 0.101 3.489 -0.065 RESID 4 (Y): 1.036 0.372 -1.512 -1.073 2.034 -0.065 RESID 5 (K): 0.834 0.489 -2.475 -0.867 -4.126 -0.176 RESID 6 (L): 0.913 -0.068 -0.553 -1.198 ----- -0.283 RESID 7 (I): 1.233 -0.392 0.467 0.317 -2.480 0.020 RESID 8 (L): -0.984 -0.094 -0.656 0.432 -0.456 -0.354 RESID 9 (N): 4.859 0.296 1.122 -1.111 -2.634 -0.095 RESID 10 (G): 1.674 ----- -1.047 0.401 ----- -0.300 RESID 11 (K): 3.943 -0.265 1.948 1.048 -0.346 0.774 RESID 12 (T): -1.639 -0.021 -0.033 -1.041 -0.239 0.576 RESID 13 (L): 7.923 -0.527 -1.240 1.826 -1.169 -0.300 RESID 14 (K): 6.662 -0.036 0.876 -1.209 -1.709 -0.210 RESID 15 (G): 3.361 ----- -0.942 -0.476 ----- -0.012 RESID 16 (E): -1.335 0.094 0.146 -0.827 1.493 -0.364 RESID 17 (T): -0.068 -0.212 -0.915 0.310 -2.383 -0.206 RESID 18 (T): 0.367 0.149 -0.291 -0.911 1.130 -0.414 RESID 19 (T): -2.757 -0.127 -1.844 0.398 -1.377 0.335 RESID 20 (E): 1.851 0.117 0.795 -0.101 -0.672 -0.733 RESID 21 (A): 0.735 0.088 0.728 -0.101 2.018 0.376 RESID 22 (V): -1.406 0.183 -0.481 -1.476 -0.128 -0.185 RESID 23 (D): 1.490 -0.395 -1.567 -0.887 -0.640 -0.572 RESID 24 (A): 0.008 -0.220 0.660 -0.885 -1.246 -0.412 RESID 25 (A): 1.357 -0.029 1.585 -0.281 -0.016 -0.399 RESID 26 (T): 3.111 0.137 -0.315 0.574 -1.367 0.702 RESID 27 (A): 1.585 -0.475 -1.758 -0.217 -0.064 -0.390 RESID 28 (E): 0.033 -0.792 -1.572 0.247 3.320 0.103 RESID 29 (K): 0.418 -0.126 0.255 0.515 -0.156 -0.963 RESID 30 (V): 2.234 -0.229 0.879 0.148 0.032 -0.115 RESID 31 (F): 4.995 ----- 0.671 -4.136 ----- -0.085 RESID 32 (K): 4.829 0.046 0.678 -0.068 -0.249 1.511 RESID 33 (Q): 3.070 -0.009 -1.704 -0.396 -0.718 -0.487 RESID 34 (Y): 2.092 0.071 1.602 1.458 0.569 0.473 RESID 35 (A): 3.668 0.251 -5.470 1.072 -0.545 0.637 RESID 36 (N): 3.116 -0.233 0.990 1.072 -0.035 -0.386 RESID 37 (D): 3.266 -0.236 -0.592 0.605 0.728 0.805 RESID 38 (N): 1.049 -0.287 -1.570 1.784 ----- -0.252 RESID 39 (G): 1.715 ----- 3.861 1.145 ----- 0.231 RESID 40 (V): 2.895 -0.672 -0.464 1.462 -0.181 0.199 RESID 41 (D): 1.758 0.013 -0.594 -1.348 -0.665 -0.249 RESID 42 (G): -1.507 ----- -1.677 1.248 ----- -0.031 RESID 43 (E): 1.505 0.124 0.827 0.125 0.531 0.024 RESID 44 (W): 3.600 0.296 0.289 0.945 0.098 0.505 RESID 45 (T): -2.871 -0.227 -0.485 -0.990 0.833 0.640 RESID 46 (Y): 1.139 -0.785 -0.909 1.838 -1.574 0.628 RESID 47 (D): 7.448 -0.350 -1.438 -2.079 -1.882 -0.779 RESID 48 (D): 2.274 -0.463 1.306 0.172 0.944 -0.305 RESID 49 (A): -0.729 -0.172 0.824 0.465 -0.602 -0.191 RESID 50 (T): -1.786 -0.019 0.282 -1.625 0.161 -1.068 RESID 51 (K): 8.663 0.161 -0.393 -0.418 4.183 -0.334 RESID 52 (T): 2.532 0.145 0.951 1.188 -7.539 -0.299 RESID 53 (F): 9.690 0.338 0.535 0.208 0.413 1.259 RESID 54 (T): -3.900 -0.010 -0.981 0.220 -5.096 0.051 RESID 55 (V): -2.530 -0.047 ----- -2.425 1.318 -0.698 RESID 56 (T): 0.469 ----- 0.416 -0.425 ----- 0.249 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 55 Average Difference: -1.770 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 58 Average Difference: 0.089 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.525 ppm Count: 54 Average Difference: 0.108 +/- 1.535 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 55 Average Difference: 0.111 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 2.055 ppm Count: 46 Average Difference: 0.370 +/- 2.044 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 55 Average Difference: 0.036 +/- 0.514 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 107.448 6.302 RESID 2 (G): C 176.605 176.605 172.523 4.082 RESID 2 (G): CA 44.589 44.589 44.159 0.430 RESID 2 (G): H 8.454 8.454 8.317 0.137 RESID 3 (T): N 118.182 118.182 117.480 0.702 RESID 3 (T): HA 4.594 4.594 4.645 -0.051 RESID 3 (T): C 173.943 173.943 173.553 0.390 RESID 3 (T): CA 62.633 62.633 61.638 0.995 RESID 3 (T): CB 72.413 72.413 69.840 2.573 RESID 3 (T): H 8.076 8.076 8.097 -0.021 RESID 4 (Y): N 128.256 128.256 127.207 1.049 RESID 4 (Y): HA 5.271 5.271 4.642 0.629 RESID 4 (Y): C 174.213 174.213 174.940 -0.727 RESID 4 (Y): CA 56.625 56.625 57.754 -1.129 RESID 4 (Y): CB 42.657 42.657 38.922 3.735 RESID 4 (Y): H 9.273 9.273 8.487 0.786 RESID 5 (K): N 124.678 124.678 126.165 -1.487 RESID 5 (K): HA 5.169 5.169 4.391 0.778 RESID 5 (K): C 172.616 172.616 174.910 -2.294 RESID 5 (K): CA 54.875 54.875 56.242 -1.367 RESID 5 (K): CB 28.908 28.908 33.317 -4.409 RESID 5 (K): H 9.075 9.075 8.396 0.679 RESID 6 (L): N 128.375 128.375 128.356 0.019 RESID 6 (L): HA 4.839 4.839 4.808 0.032 RESID 6 (L): C 174.425 174.425 175.239 -0.814 RESID 6 (L): CA 52.459 52.459 53.702 -1.242 RESID 6 (L): H 8.541 8.541 8.204 0.337 RESID 7 (I): N 128.123 128.123 127.737 0.386 RESID 7 (I): HA 4.221 4.221 4.582 -0.361 RESID 7 (I): C 174.566 174.566 174.004 0.562 RESID 7 (I): CA 60.226 60.226 60.243 -0.017 RESID 7 (I): CB 37.977 37.977 41.156 -3.179 RESID 7 (I): H 9.020 9.020 8.908 0.112 RESID 8 (L): N 127.628 127.628 128.331 -0.703 RESID 8 (L): HA 4.383 4.383 4.482 -0.099 RESID 8 (L): C 174.640 174.640 174.569 0.071 RESID 8 (L): CA 54.428 54.428 54.060 0.368 RESID 8 (L): CB 42.014 42.014 44.585 -2.571 RESID 8 (L): H 8.640 8.640 8.946 -0.306 RESID 9 (N): N 128.380 128.380 124.692 3.688 RESID 9 (N): HA 5.214 5.214 4.935 0.279 RESID 9 (N): C 175.683 175.683 174.304 1.379 RESID 9 (N): CA 50.778 50.778 52.156 -1.378 RESID 9 (N): CB 37.691 37.691 40.624 -2.933 RESID 9 (N): H 8.830 8.830 8.891 -0.061 RESID 10 (G): N 111.563 111.563 110.197 1.366 RESID 10 (G): C 173.311 173.311 174.237 -0.926 RESID 10 (G): CA 44.735 44.735 43.995 0.740 RESID 10 (G): H 7.831 7.831 8.508 -0.677 RESID 11 (K): N 122.942 122.942 119.018 3.924 RESID 11 (K): HA 3.990 3.990 4.231 -0.241 RESID 11 (K): C 178.822 178.822 177.001 1.821 RESID 11 (K): CA 58.885 58.885 58.245 0.640 RESID 11 (K): CB 32.330 32.330 32.597 -0.267 RESID 11 (K): H 9.419 9.419 8.665 0.754 RESID 12 (T): N 110.192 110.192 111.566 -1.374 RESID 12 (T): HA 4.312 4.312 4.332 -0.020 RESID 12 (T): C 173.575 173.575 173.607 -0.032 RESID 12 (T): CA 61.517 61.517 62.519 -1.002 RESID 12 (T): CB 69.598 69.598 69.850 -0.252 RESID 12 (T): H 8.743 8.743 8.219 0.524 RESID 13 (L): N 127.300 127.300 119.240 8.060 RESID 13 (L): HA 4.401 4.401 4.912 -0.511 RESID 13 (L): C 173.148 173.148 174.307 -1.159 RESID 13 (L): CA 54.953 54.953 53.115 1.838 RESID 13 (L): CB 43.166 43.166 44.620 -1.454 RESID 13 (L): H 7.273 7.273 7.544 -0.271 RESID 14 (K): N 125.544 125.544 119.031 6.513 RESID 14 (K): HA 5.097 5.097 5.083 0.014 RESID 14 (K): C 176.255 176.255 175.258 0.997 RESID 14 (K): CA 53.661 53.661 54.844 -1.183 RESID 14 (K): CB 34.743 34.743 36.537 -1.794 RESID 14 (K): H 8.062 8.062 8.314 -0.252 RESID 15 (G): N 111.144 111.144 107.680 3.464 RESID 15 (G): C 171.151 171.151 171.902 -0.751 RESID 15 (G): CA 45.006 45.006 45.627 -0.621 RESID 15 (G): H 8.349 8.349 8.417 -0.068 RESID 16 (E): N 120.581 120.581 121.611 -1.030 RESID 16 (E): HA 5.546 5.546 5.256 0.290 RESID 16 (E): C 175.034 175.034 175.024 0.010 RESID 16 (E): CA 54.528 54.528 55.305 -0.777 RESID 16 (E): CB 33.817 33.817 32.412 1.405 RESID 16 (E): H 8.346 8.346 8.509 -0.163 RESID 17 (T): N 117.658 117.658 118.276 -0.618 RESID 17 (T): HA 4.622 4.622 4.666 -0.044 RESID 17 (T): C 171.834 171.834 172.502 -0.668 RESID 17 (T): CA 60.610 60.610 60.305 0.305 RESID 17 (T): CB 69.030 69.030 70.751 -1.721 RESID 17 (T): H 8.636 8.636 8.666 -0.030 RESID 18 (T): N 113.707 113.707 114.998 -1.291 RESID 18 (T): HA 5.794 5.794 4.848 0.946 RESID 18 (T): C 173.871 173.871 173.157 0.714 RESID 18 (T): CA 59.750 59.750 62.054 -2.304 RESID 18 (T): CB 73.077 73.077 70.315 2.762 RESID 18 (T): H 7.970 7.970 8.470 -0.500 RESID 19 (T): N 116.670 116.670 122.516 -5.846 RESID 19 (T): HA 4.606 4.606 4.737 -0.132 RESID 19 (T): C 171.009 171.009 172.840 -1.831 RESID 19 (T): CA 62.179 62.179 61.819 0.360 RESID 19 (T): CB 70.463 70.463 71.528 -1.065 RESID 19 (T): H 9.018 9.018 8.472 0.546 RESID 20 (E): N 126.491 126.491 123.564 2.927 RESID 20 (E): HA 5.528 5.528 4.754 0.774 RESID 20 (E): C 176.205 176.205 175.500 0.705 RESID 20 (E): CA 54.574 54.574 55.551 -0.977 RESID 20 (E): CB 30.757 30.757 30.954 -0.197 RESID 20 (E): H 7.922 7.922 8.546 -0.624 RESID 21 (A): N 126.835 126.835 125.216 1.619 RESID 21 (A): HA 4.740 4.740 4.846 -0.106 RESID 21 (A): C 177.223 177.223 175.801 1.422 RESID 21 (A): CA 50.945 50.945 51.223 -0.278 RESID 21 (A): CB 23.578 23.578 22.654 0.924 RESID 21 (A): H 9.183 9.183 9.028 0.155 RESID 22 (V): N 117.316 117.316 119.500 -2.184 RESID 22 (V): HA 4.137 4.137 3.958 0.179 RESID 22 (V): C 174.432 174.432 175.151 -0.719 RESID 22 (V): CA 63.321 63.321 64.260 -0.938 RESID 22 (V): CB 32.120 32.120 32.210 -0.090 RESID 22 (V): H 8.519 8.519 8.803 -0.284 RESID 23 (D): N 116.395 116.395 115.252 1.143 RESID 23 (D): HA 4.580 4.580 4.966 -0.386 RESID 23 (D): C 174.391 174.391 175.972 -1.581 RESID 23 (D): CA 52.345 52.345 53.113 -0.768 RESID 23 (D): CB 42.149 42.149 43.704 -1.555 RESID 23 (D): H 7.191 7.191 7.521 -0.330 RESID 24 (A): N 123.019 123.019 123.123 -0.104 RESID 24 (A): HA 3.349 3.349 3.142 0.207 RESID 24 (A): C 179.001 179.001 178.405 0.596 RESID 24 (A): CA 54.346 54.346 55.182 -0.836 RESID 24 (A): CB 17.327 17.327 18.239 -0.912 RESID 24 (A): H 8.315 8.315 8.406 -0.091 RESID 25 (A): N 122.203 122.203 120.402 1.801 RESID 25 (A): HA 3.891 3.891 4.227 -0.336 RESID 25 (A): C 180.736 180.736 179.569 1.167 RESID 25 (A): CA 54.646 54.646 54.658 -0.012 RESID 25 (A): CB 17.623 17.623 17.910 -0.287 RESID 25 (A): H 7.982 7.982 8.328 -0.346 RESID 26 (T): N 118.231 118.231 115.677 2.554 RESID 26 (T): HA 3.973 3.973 3.924 0.049 RESID 26 (T): C 175.969 175.969 176.313 -0.344 RESID 26 (T): CA 66.690 66.690 66.370 0.320 RESID 26 (T): CB 66.977 66.977 68.737 -1.760 RESID 26 (T): H 8.258 8.258 7.410 0.848 RESID 27 (A): N 125.522 125.522 124.153 1.369 RESID 27 (A): HA 3.008 3.008 3.978 -0.970 RESID 27 (A): C 176.928 176.928 178.809 -1.881 RESID 27 (A): CA 54.544 54.544 55.291 -0.747 RESID 27 (A): CB 17.299 17.299 18.136 -0.837 RESID 27 (A): H 6.992 6.992 7.527 -0.535 RESID 28 (E): N 118.584 118.584 118.719 -0.135 RESID 28 (E): HA 2.575 2.575 3.730 -1.155 RESID 28 (E): C 177.127 177.127 178.389 -1.262 RESID 28 (E): CA 59.522 59.522 59.587 -0.065 RESID 28 (E): CB 32.612 32.612 29.491 3.121 RESID 28 (E): H 8.284 8.284 8.569 -0.285 RESID 29 (K): N 118.504 118.504 119.045 -0.541 RESID 29 (K): HA 3.654 3.654 3.857 -0.203 RESID 29 (K): C 179.844 179.844 179.290 0.554 RESID 29 (K): CA 59.589 59.589 59.184 0.404 RESID 29 (K): CB 32.200 32.200 32.323 -0.123 RESID 29 (K): H 6.861 6.861 7.443 -0.582 RESID 30 (V): N 122.501 122.501 119.168 3.333 RESID 30 (V): HA 3.550 3.550 3.680 -0.130 RESID 30 (V): C 179.643 179.643 178.810 0.833 RESID 30 (V): CA 65.870 65.870 66.148 -0.278 RESID 30 (V): CB 31.729 31.729 31.444 0.285 RESID 30 (V): H 7.203 7.203 7.471 -0.268 RESID 31 (F): N 122.601 122.601 118.251 4.350 RESID 31 (F): C 178.161 178.161 177.358 0.803 RESID 31 (F): CA 55.903 55.903 60.071 -4.168 RESID 31 (F): H 8.398 8.398 8.683 -0.285 RESID 32 (K): N 124.739 124.739 121.323 3.416 RESID 32 (K): HA 4.085 4.085 4.016 0.069 RESID 32 (K): C 179.432 179.432 178.445 0.987 RESID 32 (K): CA 59.714 59.714 60.426 -0.712 RESID 32 (K): CB 31.660 31.660 31.929 -0.269 RESID 32 (K): H 9.078 9.078 7.986 1.092 RESID 33 (Q): N 121.561 121.561 118.084 3.477 RESID 33 (Q): HA 3.986 3.986 4.009 -0.023 RESID 33 (Q): C 176.867 176.867 178.419 -1.552 RESID 33 (Q): CA 58.531 58.531 59.230 -0.699 RESID 33 (Q): CB 27.914 27.914 28.451 -0.537 RESID 33 (Q): H 7.325 7.325 7.750 -0.425 RESID 34 (Y): N 122.729 122.729 120.223 2.506 RESID 34 (Y): HA 4.206 4.206 4.239 -0.033 RESID 34 (Y): C 178.875 178.875 176.862 2.013 RESID 34 (Y): CA 61.673 61.673 60.524 1.149 RESID 34 (Y): CB 38.779 38.779 38.080 0.699 RESID 34 (Y): H 8.165 8.165 7.816 0.349 RESID 35 (A): N 124.565 124.565 121.950 2.615 RESID 35 (A): HA 3.754 3.754 3.399 0.355 RESID 35 (A): C 174.251 174.251 179.439 -5.188 RESID 35 (A): CA 56.260 56.260 55.108 1.152 RESID 35 (A): CB 17.622 17.622 17.990 -0.368 RESID 35 (A): H 9.126 9.126 8.729 0.397 RESID 36 (N): N 119.406 119.406 117.615 1.791 RESID 36 (N): HA 4.370 4.370 4.451 -0.081 RESID 36 (N): C 179.225 179.225 178.118 1.107 RESID 36 (N): CA 56.845 56.845 56.359 0.485 RESID 36 (N): CB 38.724 38.724 38.659 0.065 RESID 36 (N): H 8.156 8.156 8.393 -0.237 RESID 37 (D): N 123.289 123.289 120.744 2.545 RESID 37 (D): HA 4.291 4.291 4.443 -0.152 RESID 37 (D): C 176.917 176.917 178.038 -1.121 RESID 37 (D): CA 56.791 56.791 56.708 0.083 RESID 37 (D): CB 41.927 41.927 41.081 0.846 RESID 37 (D): H 8.854 8.854 8.221 0.633 RESID 38 (N): N 117.154 117.154 116.322 0.832 RESID 38 (N): HA 4.528 4.528 4.692 -0.164 RESID 38 (N): C 173.809 173.809 175.533 -1.724 RESID 38 (N): CA 53.604 53.604 52.336 1.268 RESID 38 (N): H 7.302 7.302 7.979 -0.677 RESID 39 (G): N 109.931 109.931 107.695 2.236 RESID 39 (G): C 177.482 177.482 173.711 3.771 RESID 39 (G): CA 46.647 46.647 45.324 1.323 RESID 39 (G): H 7.716 7.716 7.705 0.011 RESID 40 (V): N 122.793 122.793 118.848 3.945 RESID 40 (V): HA 4.099 4.099 4.899 -0.800 RESID 40 (V): C 173.752 173.752 173.898 -0.146 RESID 40 (V): CA 61.738 61.738 60.542 1.196 RESID 40 (V): CB 32.918 32.918 35.027 -2.109 RESID 40 (V): H 8.027 8.027 7.794 0.233 RESID 41 (D): N 129.935 129.935 125.102 4.833 RESID 41 (D): HA 4.825 4.825 4.816 0.009 RESID 41 (D): C 174.270 174.270 174.874 -0.604 RESID 41 (D): CA 52.473 52.473 54.076 -1.603 RESID 41 (D): CB 42.513 42.513 43.296 -0.783 RESID 41 (D): H 8.588 8.588 8.482 0.106 RESID 42 (G): N 109.126 109.126 109.542 -0.416 RESID 42 (G): C 171.778 171.778 173.282 -1.504 RESID 42 (G): CA 45.243 45.243 44.115 1.128 RESID 42 (G): H 7.672 7.672 7.765 -0.093 RESID 43 (E): N 122.448 122.448 121.046 1.402 RESID 43 (E): HA 4.628 4.628 4.367 0.261 RESID 43 (E): C 176.874 176.874 176.736 0.138 RESID 43 (E): CA 55.350 55.350 55.086 0.264 RESID 43 (E): CB 31.207 31.207 29.949 1.258 RESID 43 (E): H 8.089 8.089 8.104 -0.015 RESID 44 (W): N 130.232 130.232 128.275 1.957 RESID 44 (W): HA 5.313 5.313 4.870 0.443 RESID 44 (W): C 176.867 176.867 176.973 -0.106 RESID 44 (W): CA 57.688 57.688 57.734 -0.046 RESID 44 (W): CB 30.268 30.268 28.575 1.693 RESID 44 (W): H 9.284 9.284 8.664 0.620 RESID 45 (T): N 116.544 116.544 122.335 -5.791 RESID 45 (T): HA 4.626 4.626 4.800 -0.174 RESID 45 (T): C 172.518 172.518 172.940 -0.422 RESID 45 (T): CA 60.392 60.392 61.409 -1.017 RESID 45 (T): CB 72.517 72.517 70.475 2.042 RESID 45 (T): H 9.192 9.192 9.080 0.112 RESID 46 (Y): N 122.420 122.420 125.228 -2.808 RESID 46 (Y): HA 4.375 4.375 4.442 -0.067 RESID 46 (Y): C 173.077 173.077 174.352 -1.275 RESID 46 (Y): CA 56.663 56.663 55.295 1.367 RESID 46 (Y): CB 38.701 38.701 38.782 -0.081 RESID 46 (Y): H 8.512 8.512 8.412 0.100 RESID 47 (D): N 130.329 130.329 123.521 6.808 RESID 47 (D): HA 4.520 4.520 4.868 -0.348 RESID 47 (D): C 174.266 174.266 176.293 -2.027 RESID 47 (D): CA 51.864 51.864 53.256 -1.392 RESID 47 (D): CB 42.670 42.670 42.028 0.642 RESID 47 (D): H 7.613 7.613 8.896 -1.283 RESID 48 (D): N 126.699 126.699 125.085 1.614 RESID 48 (D): HA 4.019 4.019 4.369 -0.350 RESID 48 (D): C 177.981 177.981 177.087 0.894 RESID 48 (D): CA 56.198 56.198 57.054 -0.856 RESID 48 (D): CB 41.614 41.614 40.995 0.619 RESID 48 (D): H 8.422 8.422 8.992 -0.570 RESID 49 (A): N 121.819 121.819 122.268 -0.449 RESID 49 (A): HA 4.021 4.021 4.174 -0.153 RESID 49 (A): C 179.522 179.522 179.067 0.455 RESID 49 (A): CA 54.829 54.829 54.755 0.074 RESID 49 (A): CB 18.168 18.168 18.596 -0.428 RESID 49 (A): H 8.202 8.202 7.993 0.209 RESID 50 (T): N 105.089 105.089 111.987 -6.898 RESID 50 (T): HA 4.318 4.318 4.259 0.059 RESID 50 (T): C 174.943 174.943 174.778 0.165 RESID 50 (T): CA 60.343 60.343 62.548 -2.205 RESID 50 (T): CB 69.532 69.532 69.002 0.530 RESID 50 (T): H 6.890 6.890 8.366 -1.476 RESID 51 (K): N 125.512 125.512 117.365 8.147 RESID 51 (K): HA 4.079 4.079 3.842 0.237 RESID 51 (K): C 174.733 174.733 175.146 -0.413 RESID 51 (K): CA 57.119 57.119 57.450 -0.331 RESID 51 (K): CB 33.975 33.975 29.607 4.368 RESID 51 (K): H 7.764 7.764 7.884 -0.120 RESID 52 (T): N 112.742 112.742 108.865 3.877 RESID 52 (T): HA 5.437 5.437 5.504 -0.067 RESID 52 (T): C 174.733 174.733 172.919 1.814 RESID 52 (T): CA 62.078 62.078 59.956 2.122 RESID 52 (T): CB 63.076 63.076 72.736 -9.660 RESID 52 (T): H 7.261 7.261 8.339 -1.078 RESID 53 (F): N 132.937 132.937 123.145 9.792 RESID 53 (F): HA 5.641 5.641 5.271 0.370 RESID 53 (F): C 174.377 174.377 173.558 0.819 RESID 53 (F): CA 56.995 56.995 56.302 0.693 RESID 53 (F): CB 42.679 42.679 41.926 0.753 RESID 53 (F): H 10.363 10.363 9.163 1.200 RESID 54 (T): N 119.069 119.069 123.623 -4.554 RESID 54 (T): HA 5.140 5.140 5.190 -0.050 RESID 54 (T): C 172.417 172.417 173.370 -0.953 RESID 54 (T): CA 61.408 61.408 61.167 0.241 RESID 54 (T): CB 65.839 65.839 70.856 -5.017 RESID 54 (T): H 9.011 9.011 8.895 0.116 RESID 55 (V): N 125.268 125.268 127.779 -2.511 RESID 55 (V): HA 4.382 4.382 4.099 0.283 RESID 55 (V): CA 57.834 57.834 60.360 -2.526 RESID 55 (V): CB 32.223 32.223 30.227 1.996 RESID 55 (V): H 8.122 8.122 8.372 -0.250 RESID 56 (T): N 125.548 125.548 124.775 0.773 RESID 56 (T): C 173.901 173.901 173.564 0.337 RESID 56 (T): CA 61.272 61.272 62.153 -0.881 RESID 56 (T): H 8.306 8.306 7.985 0.321 N HA C CA CB H RESID 3 (T): 0.702 -0.051 0.390 0.995 2.573 -0.021 RESID 4 (Y): 1.049 0.629 -0.727 -1.129 3.735 0.786 RESID 5 (K): -1.487 0.778 -2.294 -1.367 -4.409 0.679 RESID 6 (L): 0.019 0.032 -0.814 -1.242 ----- 0.337 RESID 7 (I): 0.386 -0.361 0.562 -0.017 -3.179 0.112 RESID 8 (L): -0.703 -0.099 0.071 0.368 -2.571 -0.306 RESID 9 (N): 3.688 0.279 1.379 -1.378 -2.933 -0.061 RESID 10 (G): 1.366 ----- -0.926 0.740 ----- -0.677 RESID 11 (K): 3.924 -0.241 1.821 0.640 -0.267 0.754 RESID 12 (T): -1.374 -0.020 -0.032 -1.002 -0.252 0.524 RESID 13 (L): 8.060 -0.511 -1.159 1.838 -1.454 -0.271 RESID 14 (K): 6.513 0.014 0.997 -1.183 -1.794 -0.252 RESID 15 (G): 3.464 ----- -0.751 -0.621 ----- -0.068 RESID 16 (E): -1.030 0.290 0.010 -0.777 1.405 -0.163 RESID 17 (T): -0.618 -0.044 -0.668 0.305 -1.721 -0.030 RESID 18 (T): -1.291 0.946 0.714 -2.304 2.762 -0.500 RESID 19 (T): -5.846 -0.132 -1.831 0.360 -1.065 0.546 RESID 20 (E): 2.927 0.774 0.705 -0.977 -0.197 -0.624 RESID 21 (A): 1.619 -0.106 1.422 -0.278 0.924 0.155 RESID 22 (V): -2.184 0.179 -0.719 -0.938 -0.090 -0.284 RESID 23 (D): 1.143 -0.386 -1.581 -0.768 -1.555 -0.330 RESID 24 (A): -0.104 0.207 0.596 -0.836 -0.912 -0.091 RESID 25 (A): 1.801 -0.336 1.167 -0.012 -0.287 -0.346 RESID 26 (T): 2.554 0.049 -0.344 0.320 -1.760 0.848 RESID 27 (A): 1.369 -0.970 -1.881 -0.747 -0.837 -0.535 RESID 28 (E): -0.135 -1.155 -1.262 -0.065 3.121 -0.285 RESID 29 (K): -0.541 -0.203 0.554 0.404 -0.123 -0.582 RESID 30 (V): 3.333 -0.130 0.833 -0.278 0.285 -0.268 RESID 31 (F): 4.350 ----- 0.803 -4.168 ----- -0.285 RESID 32 (K): 3.416 0.069 0.987 -0.712 -0.269 1.092 RESID 33 (Q): 3.477 -0.023 -1.552 -0.699 -0.537 -0.425 RESID 34 (Y): 2.506 -0.033 2.013 1.149 0.699 0.349 RESID 35 (A): 2.615 0.355 -5.188 1.152 -0.368 0.397 RESID 36 (N): 1.791 -0.081 1.107 0.485 0.065 -0.237 RESID 37 (D): 2.545 -0.152 -1.121 0.083 0.846 0.633 RESID 38 (N): 0.832 -0.164 -1.724 1.268 ----- -0.677 RESID 39 (G): 2.236 ----- 3.771 1.323 ----- 0.011 RESID 40 (V): 3.945 -0.800 -0.146 1.196 -2.109 0.233 RESID 41 (D): 4.833 0.009 -0.604 -1.603 -0.783 0.106 RESID 42 (G): -0.416 ----- -1.504 1.128 ----- -0.093 RESID 43 (E): 1.402 0.261 0.138 0.264 1.258 -0.015 RESID 44 (W): 1.957 0.443 -0.106 -0.046 1.693 0.620 RESID 45 (T): -5.791 -0.174 -0.422 -1.017 2.042 0.112 RESID 46 (Y): -2.808 -0.067 -1.275 1.367 -0.081 0.100 RESID 47 (D): 6.808 -0.348 -2.027 -1.392 0.642 -1.283 RESID 48 (D): 1.614 -0.350 0.894 -0.856 0.619 -0.570 RESID 49 (A): -0.449 -0.153 0.455 0.074 -0.428 0.209 RESID 50 (T): -6.898 0.059 0.165 -2.205 0.530 -1.476 RESID 51 (K): 8.147 0.237 -0.413 -0.331 4.368 -0.120 RESID 52 (T): 3.877 -0.067 1.814 2.122 -9.660 -1.078 RESID 53 (F): 9.792 0.370 0.819 0.693 0.753 1.200 RESID 54 (T): -4.554 -0.050 -0.953 0.241 -5.017 0.116 RESID 55 (V): -2.511 0.283 ----- -2.526 1.996 -0.250 RESID 56 (T): 0.773 ----- 0.337 -0.881 ----- 0.321 DATA CS_STAT_INFO N RMS: 3.651 ppm Count: 55 Average Difference: -1.425 +/- 3.392 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 58 Average Difference: 0.034 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.490 ppm Count: 54 Average Difference: 0.063 +/- 1.502 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 55 Average Difference: 0.244 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 2.383 ppm Count: 46 Average Difference: 0.312 +/- 2.388 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 55 Average Difference: 0.033 +/- 0.538 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 106.798 6.952 RESID 2 (G): C 176.605 176.605 172.349 4.256 RESID 2 (G): CA 44.589 44.589 44.322 0.267 RESID 2 (G): H 8.454 8.454 8.940 -0.486 RESID 3 (T): N 118.182 118.182 116.494 1.688 RESID 3 (T): HA 4.594 4.594 4.646 -0.053 RESID 3 (T): C 173.943 173.943 172.742 1.201 RESID 3 (T): CA 62.633 62.633 61.890 0.743 RESID 3 (T): CB 72.413 72.413 70.883 1.530 RESID 3 (T): H 8.076 8.076 8.245 -0.169 RESID 4 (Y): N 128.256 128.256 122.971 5.285 RESID 4 (Y): HA 5.271 5.271 4.836 0.435 RESID 4 (Y): C 174.213 174.213 174.551 -0.338 RESID 4 (Y): CA 56.625 56.625 57.696 -1.071 RESID 4 (Y): CB 42.657 42.657 40.419 2.238 RESID 4 (Y): H 9.273 9.273 8.527 0.746 RESID 5 (K): N 124.678 124.678 124.725 -0.047 RESID 5 (K): HA 5.169 5.169 4.440 0.729 RESID 5 (K): C 172.616 172.616 174.862 -2.246 RESID 5 (K): CA 54.875 54.875 56.034 -1.159 RESID 5 (K): CB 28.908 28.908 33.932 -5.024 RESID 5 (K): H 9.075 9.075 8.928 0.147 RESID 6 (L): N 128.375 128.375 126.997 1.378 RESID 6 (L): HA 4.839 4.839 5.041 -0.202 RESID 6 (L): C 174.425 174.425 175.574 -1.149 RESID 6 (L): CA 52.459 52.459 53.971 -1.512 RESID 6 (L): H 8.541 8.541 8.084 0.457 RESID 7 (I): N 128.123 128.123 125.663 2.460 RESID 7 (I): HA 4.221 4.221 4.671 -0.450 RESID 7 (I): C 174.566 174.566 174.259 0.307 RESID 7 (I): CA 60.226 60.226 60.192 0.034 RESID 7 (I): CB 37.977 37.977 40.136 -2.159 RESID 7 (I): H 9.020 9.020 8.802 0.218 RESID 8 (L): N 127.628 127.628 128.932 -1.304 RESID 8 (L): HA 4.383 4.383 4.362 0.021 RESID 8 (L): C 174.640 174.640 175.054 -0.414 RESID 8 (L): CA 54.428 54.428 54.862 -0.434 RESID 8 (L): CB 42.014 42.014 42.574 -0.560 RESID 8 (L): H 8.640 8.640 8.900 -0.260 RESID 9 (N): N 128.380 128.380 124.273 4.107 RESID 9 (N): HA 5.214 5.214 4.928 0.286 RESID 9 (N): C 175.683 175.683 174.250 1.433 RESID 9 (N): CA 50.778 50.778 52.235 -1.457 RESID 9 (N): CB 37.691 37.691 40.563 -2.872 RESID 9 (N): H 8.830 8.830 8.828 0.002 RESID 10 (G): N 111.563 111.563 109.982 1.581 RESID 10 (G): C 173.311 173.311 174.747 -1.436 RESID 10 (G): CA 44.735 44.735 44.054 0.681 RESID 10 (G): H 7.831 7.831 8.212 -0.381 RESID 11 (K): N 122.942 122.942 118.663 4.279 RESID 11 (K): HA 3.990 3.990 4.321 -0.331 RESID 11 (K): C 178.822 178.822 176.641 2.181 RESID 11 (K): CA 58.885 58.885 58.405 0.480 RESID 11 (K): CB 32.330 32.330 32.328 0.002 RESID 11 (K): H 9.419 9.419 8.578 0.841 RESID 12 (T): N 110.192 110.192 111.919 -1.727 RESID 12 (T): HA 4.312 4.312 4.375 -0.063 RESID 12 (T): C 173.575 173.575 173.477 0.098 RESID 12 (T): CA 61.517 61.517 63.110 -1.593 RESID 12 (T): CB 69.598 69.598 70.376 -0.778 RESID 12 (T): H 8.743 8.743 8.187 0.556 RESID 13 (L): N 127.300 127.300 119.808 7.492 RESID 13 (L): HA 4.401 4.401 4.943 -0.542 RESID 13 (L): C 173.148 173.148 174.357 -1.209 RESID 13 (L): CA 54.953 54.953 53.277 1.676 RESID 13 (L): CB 43.166 43.166 44.222 -1.056 RESID 13 (L): H 7.273 7.273 7.529 -0.256 RESID 14 (K): N 125.544 125.544 118.923 6.621 RESID 14 (K): HA 5.097 5.097 5.046 0.051 RESID 14 (K): C 176.255 176.255 175.248 1.007 RESID 14 (K): CA 53.661 53.661 54.960 -1.299 RESID 14 (K): CB 34.743 34.743 36.478 -1.736 RESID 14 (K): H 8.062 8.062 8.313 -0.251 RESID 15 (G): N 111.144 111.144 107.828 3.316 RESID 15 (G): C 171.151 171.151 172.047 -0.896 RESID 15 (G): CA 45.006 45.006 45.487 -0.481 RESID 15 (G): H 8.349 8.349 8.422 -0.073 RESID 16 (E): N 120.581 120.581 122.207 -1.626 RESID 16 (E): HA 5.546 5.546 5.438 0.108 RESID 16 (E): C 175.034 175.034 174.921 0.113 RESID 16 (E): CA 54.528 54.528 54.722 -0.194 RESID 16 (E): CB 33.817 33.817 32.210 1.607 RESID 16 (E): H 8.346 8.346 8.573 -0.227 RESID 17 (T): N 117.658 117.658 118.675 -1.017 RESID 17 (T): HA 4.622 4.622 4.602 0.020 RESID 17 (T): C 171.834 171.834 172.702 -0.868 RESID 17 (T): CA 60.610 60.610 60.150 0.460 RESID 17 (T): CB 69.030 69.030 71.330 -2.300 RESID 17 (T): H 8.636 8.636 8.545 0.091 RESID 18 (T): N 113.707 113.707 115.527 -1.820 RESID 18 (T): HA 5.794 5.794 4.585 1.209 RESID 18 (T): C 173.871 173.871 173.143 0.728 RESID 18 (T): CA 59.750 59.750 61.673 -1.923 RESID 18 (T): CB 73.077 73.077 70.014 3.063 RESID 18 (T): H 7.970 7.970 8.252 -0.282 RESID 19 (T): N 116.670 116.670 122.211 -5.541 RESID 19 (T): HA 4.606 4.606 4.735 -0.129 RESID 19 (T): C 171.009 171.009 172.942 -1.933 RESID 19 (T): CA 62.179 62.179 61.950 0.229 RESID 19 (T): CB 70.463 70.463 71.722 -1.258 RESID 19 (T): H 9.018 9.018 8.378 0.640 RESID 20 (E): N 126.491 126.491 123.533 2.958 RESID 20 (E): HA 5.528 5.528 4.913 0.615 RESID 20 (E): C 176.205 176.205 175.508 0.697 RESID 20 (E): CA 54.574 54.574 55.248 -0.674 RESID 20 (E): CB 30.757 30.757 31.472 -0.715 RESID 20 (E): H 7.922 7.922 8.600 -0.678 RESID 21 (A): N 126.835 126.835 123.538 3.297 RESID 21 (A): HA 4.740 4.740 4.671 0.069 RESID 21 (A): C 177.223 177.223 176.188 1.035 RESID 21 (A): CA 50.945 50.945 51.669 -0.724 RESID 21 (A): CB 23.578 23.578 22.037 1.541 RESID 21 (A): H 9.183 9.183 9.020 0.163 RESID 22 (V): N 117.316 117.316 117.404 -0.088 RESID 22 (V): HA 4.137 4.137 4.063 0.074 RESID 22 (V): C 174.432 174.432 174.654 -0.222 RESID 22 (V): CA 63.321 63.321 64.375 -1.054 RESID 22 (V): CB 32.120 32.120 32.159 -0.039 RESID 22 (V): H 8.519 8.519 8.678 -0.159 RESID 23 (D): N 116.395 116.395 115.898 0.497 RESID 23 (D): HA 4.580 4.580 4.799 -0.219 RESID 23 (D): C 174.391 174.391 175.819 -1.428 RESID 23 (D): CA 52.345 52.345 53.410 -1.065 RESID 23 (D): CB 42.149 42.149 43.626 -1.477 RESID 23 (D): H 7.191 7.191 7.481 -0.290 RESID 24 (A): N 123.019 123.019 124.246 -1.227 RESID 24 (A): HA 3.349 3.349 3.230 0.119 RESID 24 (A): C 179.001 179.001 178.147 0.854 RESID 24 (A): CA 54.346 54.346 54.778 -0.431 RESID 24 (A): CB 17.327 17.327 18.276 -0.949 RESID 24 (A): H 8.315 8.315 8.677 -0.362 RESID 25 (A): N 122.203 122.203 119.477 2.726 RESID 25 (A): HA 3.891 3.891 3.916 -0.025 RESID 25 (A): C 180.736 180.736 179.214 1.522 RESID 25 (A): CA 54.646 54.646 54.618 0.028 RESID 25 (A): CB 17.623 17.623 17.956 -0.333 RESID 25 (A): H 7.982 7.982 8.320 -0.338 RESID 26 (T): N 118.231 118.231 115.389 2.842 RESID 26 (T): HA 3.973 3.973 3.870 0.103 RESID 26 (T): C 175.969 175.969 176.060 -0.091 RESID 26 (T): CA 66.690 66.690 66.219 0.471 RESID 26 (T): CB 66.977 66.977 68.518 -1.541 RESID 26 (T): H 8.258 8.258 7.398 0.860 RESID 27 (A): N 125.522 125.522 124.342 1.180 RESID 27 (A): HA 3.008 3.008 3.156 -0.148 RESID 27 (A): C 176.928 176.928 178.184 -1.256 RESID 27 (A): CA 54.544 54.544 54.977 -0.433 RESID 27 (A): CB 17.299 17.299 17.573 -0.274 RESID 27 (A): H 6.992 6.992 7.374 -0.382 RESID 28 (E): N 118.584 118.584 117.948 0.636 RESID 28 (E): HA 2.575 2.575 3.296 -0.721 RESID 28 (E): C 177.127 177.127 178.391 -1.264 RESID 28 (E): CA 59.522 59.522 59.223 0.299 RESID 28 (E): CB 32.612 32.612 29.300 3.312 RESID 28 (E): H 8.284 8.284 8.195 0.089 RESID 29 (K): N 118.504 118.504 119.216 -0.712 RESID 29 (K): HA 3.654 3.654 3.859 -0.205 RESID 29 (K): C 179.844 179.844 179.241 0.603 RESID 29 (K): CA 59.589 59.589 59.121 0.468 RESID 29 (K): CB 32.200 32.200 32.333 -0.133 RESID 29 (K): H 6.861 6.861 7.366 -0.505 RESID 30 (V): N 122.501 122.501 119.149 3.352 RESID 30 (V): HA 3.550 3.550 3.707 -0.157 RESID 30 (V): C 179.643 179.643 178.747 0.896 RESID 30 (V): CA 65.870 65.870 66.149 -0.279 RESID 30 (V): CB 31.729 31.729 31.378 0.351 RESID 30 (V): H 7.203 7.203 7.814 -0.611 RESID 31 (F): N 122.601 122.601 118.318 4.283 RESID 31 (F): C 178.161 178.161 177.766 0.395 RESID 31 (F): CA 55.903 55.903 58.737 -2.834 RESID 31 (F): H 8.398 8.398 8.494 -0.096 RESID 32 (K): N 124.739 124.739 119.871 4.868 RESID 32 (K): HA 4.085 4.085 3.981 0.104 RESID 32 (K): C 179.432 179.432 178.785 0.647 RESID 32 (K): CA 59.714 59.714 59.838 -0.124 RESID 32 (K): CB 31.660 31.660 31.846 -0.186 RESID 32 (K): H 9.078 9.078 7.830 1.248 RESID 33 (Q): N 121.561 121.561 118.710 2.851 RESID 33 (Q): HA 3.986 3.986 4.022 -0.036 RESID 33 (Q): C 176.867 176.867 178.252 -1.385 RESID 33 (Q): CA 58.531 58.531 58.931 -0.400 RESID 33 (Q): CB 27.914 27.914 28.755 -0.841 RESID 33 (Q): H 7.325 7.325 7.675 -0.350 RESID 34 (Y): N 122.729 122.729 121.001 1.728 RESID 34 (Y): HA 4.206 4.206 4.112 0.094 RESID 34 (Y): C 178.875 178.875 177.343 1.532 RESID 34 (Y): CA 61.673 61.673 61.128 0.545 RESID 34 (Y): CB 38.779 38.779 38.304 0.475 RESID 34 (Y): H 8.165 8.165 7.735 0.430 RESID 35 (A): N 124.565 124.565 120.106 4.459 RESID 35 (A): HA 3.754 3.754 3.632 0.121 RESID 35 (A): C 174.251 174.251 179.604 -5.353 RESID 35 (A): CA 56.260 56.260 55.188 1.073 RESID 35 (A): CB 17.622 17.622 18.200 -0.578 RESID 35 (A): H 9.126 9.126 8.719 0.407 RESID 36 (N): N 119.406 119.406 117.516 1.890 RESID 36 (N): HA 4.370 4.370 4.604 -0.234 RESID 36 (N): C 179.225 179.225 178.065 1.160 RESID 36 (N): CA 56.845 56.845 55.856 0.989 RESID 36 (N): CB 38.724 38.724 38.699 0.025 RESID 36 (N): H 8.156 8.156 8.027 0.129 RESID 37 (D): N 123.289 123.289 119.372 3.917 RESID 37 (D): HA 4.291 4.291 4.481 -0.190 RESID 37 (D): C 176.917 176.917 177.331 -0.414 RESID 37 (D): CA 56.791 56.791 55.976 0.815 RESID 37 (D): CB 41.927 41.927 40.928 0.999 RESID 37 (D): H 8.854 8.854 8.447 0.407 RESID 38 (N): N 117.154 117.154 116.308 0.846 RESID 38 (N): HA 4.528 4.528 4.654 -0.126 RESID 38 (N): C 173.809 173.809 175.309 -1.500 RESID 38 (N): CA 53.604 53.604 52.154 1.450 RESID 38 (N): H 7.302 7.302 7.429 -0.127 RESID 39 (G): N 109.931 109.931 108.256 1.675 RESID 39 (G): C 177.482 177.482 173.298 4.184 RESID 39 (G): CA 46.647 46.647 45.571 1.076 RESID 39 (G): H 7.716 7.716 7.620 0.096 RESID 40 (V): N 122.793 122.793 118.655 4.138 RESID 40 (V): HA 4.099 4.099 4.765 -0.666 RESID 40 (V): C 173.752 173.752 173.729 0.023 RESID 40 (V): CA 61.738 61.738 60.542 1.196 RESID 40 (V): CB 32.918 32.918 34.953 -2.035 RESID 40 (V): H 8.027 8.027 7.743 0.284 RESID 41 (D): N 129.935 129.935 124.565 5.370 RESID 41 (D): HA 4.825 4.825 4.731 0.094 RESID 41 (D): C 174.270 174.270 174.865 -0.595 RESID 41 (D): CA 52.473 52.473 54.165 -1.692 RESID 41 (D): CB 42.513 42.513 42.941 -0.428 RESID 41 (D): H 8.588 8.588 8.416 0.172 RESID 42 (G): N 109.126 109.126 109.405 -0.279 RESID 42 (G): C 171.778 171.778 173.048 -1.270 RESID 42 (G): CA 45.243 45.243 43.490 1.753 RESID 42 (G): H 7.672 7.672 7.664 0.008 RESID 43 (E): N 122.448 122.448 121.515 0.933 RESID 43 (E): HA 4.628 4.628 4.395 0.233 RESID 43 (E): C 176.874 176.874 176.661 0.213 RESID 43 (E): CA 55.350 55.350 55.098 0.252 RESID 43 (E): CB 31.207 31.207 30.379 0.828 RESID 43 (E): H 8.089 8.089 8.364 -0.275 RESID 44 (W): N 130.232 130.232 128.692 1.540 RESID 44 (W): HA 5.313 5.313 5.057 0.256 RESID 44 (W): C 176.867 176.867 176.895 -0.028 RESID 44 (W): CA 57.688 57.688 57.860 -0.172 RESID 44 (W): CB 30.268 30.268 29.137 1.131 RESID 44 (W): H 9.284 9.284 8.630 0.654 RESID 45 (T): N 116.544 116.544 120.930 -4.386 RESID 45 (T): HA 4.626 4.626 4.875 -0.249 RESID 45 (T): C 172.518 172.518 172.568 -0.050 RESID 45 (T): CA 60.392 60.392 61.210 -0.818 RESID 45 (T): CB 72.517 72.517 71.255 1.262 RESID 45 (T): H 9.192 9.192 9.188 0.004 RESID 46 (Y): N 122.420 122.420 121.766 0.654 RESID 46 (Y): HA 4.375 4.375 5.204 -0.829 RESID 46 (Y): C 173.077 173.077 173.545 -0.468 RESID 46 (Y): CA 56.663 56.663 54.583 2.080 RESID 46 (Y): CB 38.701 38.701 40.535 -1.834 RESID 46 (Y): H 8.512 8.512 8.027 0.485 RESID 47 (D): N 130.329 130.329 122.267 8.062 RESID 47 (D): HA 4.520 4.520 4.804 -0.284 RESID 47 (D): C 174.266 174.266 176.335 -2.069 RESID 47 (D): CA 51.864 51.864 53.002 -1.138 RESID 47 (D): CB 42.670 42.670 43.628 -0.958 RESID 47 (D): H 7.613 7.613 8.857 -1.244 RESID 48 (D): N 126.699 126.699 126.551 0.148 RESID 48 (D): HA 4.019 4.019 4.314 -0.295 RESID 48 (D): C 177.981 177.981 176.591 1.390 RESID 48 (D): CA 56.198 56.198 56.705 -0.507 RESID 48 (D): CB 41.614 41.614 41.235 0.379 RESID 48 (D): H 8.422 8.422 8.958 -0.536 RESID 49 (A): N 121.819 121.819 122.762 -0.943 RESID 49 (A): HA 4.021 4.021 4.151 -0.130 RESID 49 (A): C 179.522 179.522 179.974 -0.452 RESID 49 (A): CA 54.829 54.829 54.903 -0.074 RESID 49 (A): CB 18.168 18.168 18.774 -0.606 RESID 49 (A): H 8.202 8.202 7.718 0.484 RESID 50 (T): N 105.089 105.089 112.804 -7.715 RESID 50 (T): HA 4.318 4.318 4.170 0.148 RESID 50 (T): C 174.943 174.943 174.793 0.150 RESID 50 (T): CA 60.343 60.343 63.660 -3.317 RESID 50 (T): CB 69.532 69.532 69.128 0.404 RESID 50 (T): H 6.890 6.890 8.603 -1.713 RESID 51 (K): N 125.512 125.512 117.761 7.751 RESID 51 (K): HA 4.079 4.079 3.842 0.237 RESID 51 (K): C 174.733 174.733 175.058 -0.325 RESID 51 (K): CA 57.119 57.119 57.315 -0.196 RESID 51 (K): CB 33.975 33.975 30.053 3.922 RESID 51 (K): H 7.764 7.764 7.894 -0.130 RESID 52 (T): N 112.742 112.742 109.708 3.034 RESID 52 (T): HA 5.437 5.437 5.547 -0.110 RESID 52 (T): C 174.733 174.733 172.987 1.746 RESID 52 (T): CA 62.078 62.078 60.334 1.744 RESID 52 (T): CB 63.076 63.076 72.521 -9.445 RESID 52 (T): H 7.261 7.261 8.205 -0.944 RESID 53 (F): N 132.937 132.937 123.177 9.760 RESID 53 (F): HA 5.641 5.641 5.469 0.172 RESID 53 (F): C 174.377 174.377 173.825 0.552 RESID 53 (F): CA 56.995 56.995 56.678 0.316 RESID 53 (F): CB 42.679 42.679 42.450 0.229 RESID 53 (F): H 10.363 10.363 9.413 0.950 RESID 54 (T): N 119.069 119.069 123.004 -3.935 RESID 54 (T): HA 5.140 5.140 5.216 -0.076 RESID 54 (T): C 172.417 172.417 173.471 -1.054 RESID 54 (T): CA 61.408 61.408 61.218 0.190 RESID 54 (T): CB 65.839 65.839 70.796 -4.957 RESID 54 (T): H 9.011 9.011 9.256 -0.245 RESID 55 (V): N 125.268 125.268 128.229 -2.961 RESID 55 (V): HA 4.382 4.382 4.154 0.228 RESID 55 (V): CA 57.834 57.834 60.334 -2.500 RESID 55 (V): CB 32.223 32.223 30.015 2.208 RESID 55 (V): H 8.122 8.122 8.804 -0.682 RESID 56 (T): N 125.548 125.548 124.375 1.173 RESID 56 (T): C 173.901 173.901 173.989 -0.088 RESID 56 (T): CA 61.272 61.272 62.027 -0.755 RESID 56 (T): H 8.306 8.306 8.172 0.134 N HA C CA CB H RESID 3 (T): 1.688 -0.053 1.201 0.743 1.530 -0.169 RESID 4 (Y): 5.285 0.435 -0.338 -1.071 2.238 0.746 RESID 5 (K): -0.047 0.729 -2.246 -1.159 -5.024 0.147 RESID 6 (L): 1.378 -0.202 -1.149 -1.512 ----- 0.457 RESID 7 (I): 2.460 -0.450 0.307 0.034 -2.159 0.218 RESID 8 (L): -1.304 0.021 -0.414 -0.434 -0.560 -0.260 RESID 9 (N): 4.107 0.286 1.433 -1.457 -2.872 0.002 RESID 10 (G): 1.581 ----- -1.436 0.681 ----- -0.381 RESID 11 (K): 4.279 -0.331 2.181 0.480 0.002 0.841 RESID 12 (T): -1.727 -0.063 0.098 -1.593 -0.778 0.556 RESID 13 (L): 7.492 -0.542 -1.209 1.676 -1.056 -0.256 RESID 14 (K): 6.621 0.051 1.007 -1.299 -1.736 -0.251 RESID 15 (G): 3.316 ----- -0.896 -0.481 ----- -0.073 RESID 16 (E): -1.626 0.108 0.113 -0.194 1.607 -0.227 RESID 17 (T): -1.017 0.020 -0.868 0.460 -2.300 0.091 RESID 18 (T): -1.820 1.209 0.728 -1.923 3.063 -0.282 RESID 19 (T): -5.541 -0.129 -1.933 0.229 -1.258 0.640 RESID 20 (E): 2.958 0.615 0.697 -0.674 -0.715 -0.678 RESID 21 (A): 3.297 0.069 1.035 -0.724 1.541 0.163 RESID 22 (V): -0.088 0.074 -0.222 -1.054 -0.039 -0.159 RESID 23 (D): 0.497 -0.219 -1.428 -1.065 -1.477 -0.290 RESID 24 (A): -1.227 0.119 0.854 -0.431 -0.949 -0.362 RESID 25 (A): 2.726 -0.025 1.522 0.028 -0.333 -0.338 RESID 26 (T): 2.842 0.103 -0.091 0.471 -1.541 0.860 RESID 27 (A): 1.180 -0.148 -1.256 -0.433 -0.274 -0.382 RESID 28 (E): 0.636 -0.721 -1.264 0.299 3.312 0.089 RESID 29 (K): -0.712 -0.205 0.603 0.468 -0.133 -0.505 RESID 30 (V): 3.352 -0.157 0.896 -0.279 0.351 -0.611 RESID 31 (F): 4.283 ----- 0.395 -2.834 ----- -0.096 RESID 32 (K): 4.868 0.104 0.647 -0.124 -0.186 1.248 RESID 33 (Q): 2.851 -0.036 -1.385 -0.400 -0.841 -0.350 RESID 34 (Y): 1.728 0.094 1.532 0.545 0.475 0.430 RESID 35 (A): 4.459 0.121 -5.353 1.073 -0.578 0.407 RESID 36 (N): 1.890 -0.234 1.160 0.989 0.025 0.129 RESID 37 (D): 3.917 -0.190 -0.414 0.815 0.999 0.407 RESID 38 (N): 0.846 -0.126 -1.500 1.450 ----- -0.127 RESID 39 (G): 1.675 ----- 4.184 1.076 ----- 0.096 RESID 40 (V): 4.138 -0.666 0.023 1.196 -2.035 0.284 RESID 41 (D): 5.370 0.094 -0.595 -1.692 -0.428 0.172 RESID 42 (G): -0.279 ----- -1.270 1.753 ----- 0.008 RESID 43 (E): 0.933 0.233 0.213 0.252 0.828 -0.275 RESID 44 (W): 1.540 0.256 -0.028 -0.172 1.131 0.654 RESID 45 (T): -4.386 -0.249 -0.050 -0.818 1.262 0.004 RESID 46 (Y): 0.654 -0.829 -0.468 2.080 -1.834 0.485 RESID 47 (D): 8.062 -0.284 -2.069 -1.138 -0.958 -1.244 RESID 48 (D): 0.148 -0.295 1.390 -0.507 0.379 -0.536 RESID 49 (A): -0.943 -0.130 -0.452 -0.074 -0.606 0.484 RESID 50 (T): -7.715 0.148 0.150 -3.317 0.404 -1.713 RESID 51 (K): 7.751 0.237 -0.325 -0.196 3.922 -0.130 RESID 52 (T): 3.034 -0.110 1.746 1.744 -9.445 -0.944 RESID 53 (F): 9.760 0.172 0.552 0.316 0.229 0.950 RESID 54 (T): -3.935 -0.076 -1.054 0.190 -4.957 -0.245 RESID 55 (V): -2.961 0.228 ----- -2.500 2.208 -0.682 RESID 56 (T): 1.173 ----- -0.088 -0.755 ----- 0.134 DATA CS_STAT_INFO N RMS: 3.834 ppm Count: 55 Average Difference: -1.753 +/- 3.441 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 58 Average Difference: 0.047 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.506 ppm Count: 54 Average Difference: 0.016 +/- 1.521 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 55 Average Difference: 0.200 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 2.276 ppm Count: 46 Average Difference: 0.425 +/- 2.260 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 55 Average Difference: 0.025 +/- 0.541 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 111.900 1.850 RESID 2 (G): C 176.605 176.605 172.858 3.747 RESID 2 (G): CA 44.589 44.589 44.631 -0.042 RESID 2 (G): H 8.454 8.454 8.551 -0.097 RESID 3 (T): N 118.182 118.182 118.016 0.166 RESID 3 (T): HA 4.594 4.594 4.504 0.090 RESID 3 (T): C 173.943 173.943 173.147 0.796 RESID 3 (T): CA 62.633 62.633 61.904 0.729 RESID 3 (T): CB 72.413 72.413 70.477 1.936 RESID 3 (T): H 8.076 8.076 8.287 -0.211 RESID 4 (Y): N 128.256 128.256 122.841 5.415 RESID 4 (Y): HA 5.271 5.271 4.819 0.452 RESID 4 (Y): C 174.213 174.213 174.852 -0.639 RESID 4 (Y): CA 56.625 56.625 57.287 -0.662 RESID 4 (Y): CB 42.657 42.657 40.276 2.381 RESID 4 (Y): H 9.273 9.273 8.847 0.426 RESID 5 (K): N 124.678 124.678 125.190 -0.512 RESID 5 (K): HA 5.169 5.169 4.622 0.547 RESID 5 (K): C 172.616 172.616 174.497 -1.881 RESID 5 (K): CA 54.875 54.875 56.344 -1.469 RESID 5 (K): CB 28.908 28.908 34.050 -5.142 RESID 5 (K): H 9.075 9.075 9.138 -0.063 RESID 6 (L): N 128.375 128.375 127.031 1.344 RESID 6 (L): HA 4.839 4.839 4.962 -0.123 RESID 6 (L): C 174.425 174.425 174.815 -0.390 RESID 6 (L): CA 52.459 52.459 53.154 -0.695 RESID 6 (L): H 8.541 8.541 8.672 -0.131 RESID 7 (I): N 128.123 128.123 126.792 1.331 RESID 7 (I): HA 4.221 4.221 4.579 -0.358 RESID 7 (I): C 174.566 174.566 174.103 0.463 RESID 7 (I): CA 60.226 60.226 59.933 0.293 RESID 7 (I): CB 37.977 37.977 39.224 -1.247 RESID 7 (I): H 9.020 9.020 9.207 -0.187 RESID 8 (L): N 127.628 127.628 129.231 -1.603 RESID 8 (L): HA 4.383 4.383 4.249 0.134 RESID 8 (L): C 174.640 174.640 174.656 -0.016 RESID 8 (L): CA 54.428 54.428 54.626 -0.198 RESID 8 (L): CB 42.014 42.014 42.757 -0.743 RESID 8 (L): H 8.640 8.640 8.798 -0.158 RESID 9 (N): N 128.380 128.380 125.811 2.569 RESID 9 (N): HA 5.214 5.214 5.023 0.191 RESID 9 (N): C 175.683 175.683 174.334 1.349 RESID 9 (N): CA 50.778 50.778 52.041 -1.263 RESID 9 (N): CB 37.691 37.691 40.389 -2.698 RESID 9 (N): H 8.830 8.830 8.572 0.258 RESID 10 (G): N 111.563 111.563 110.143 1.420 RESID 10 (G): C 173.311 173.311 174.371 -1.060 RESID 10 (G): CA 44.735 44.735 44.002 0.733 RESID 10 (G): H 7.831 7.831 8.212 -0.381 RESID 11 (K): N 122.942 122.942 119.598 3.344 RESID 11 (K): HA 3.990 3.990 4.231 -0.241 RESID 11 (K): C 178.822 178.822 177.042 1.780 RESID 11 (K): CA 58.885 58.885 58.132 0.753 RESID 11 (K): CB 32.330 32.330 32.900 -0.570 RESID 11 (K): H 9.419 9.419 8.758 0.661 RESID 12 (T): N 110.192 110.192 112.284 -2.092 RESID 12 (T): HA 4.312 4.312 4.396 -0.084 RESID 12 (T): C 173.575 173.575 173.739 -0.164 RESID 12 (T): CA 61.517 61.517 63.118 -1.601 RESID 12 (T): CB 69.598 69.598 70.733 -1.135 RESID 12 (T): H 8.743 8.743 8.325 0.418 RESID 13 (L): N 127.300 127.300 120.183 7.117 RESID 13 (L): HA 4.401 4.401 4.935 -0.534 RESID 13 (L): C 173.148 173.148 174.331 -1.183 RESID 13 (L): CA 54.953 54.953 53.478 1.475 RESID 13 (L): CB 43.166 43.166 43.971 -0.805 RESID 13 (L): H 7.273 7.273 7.622 -0.349 RESID 14 (K): N 125.544 125.544 119.030 6.514 RESID 14 (K): HA 5.097 5.097 5.060 0.037 RESID 14 (K): C 176.255 176.255 175.303 0.952 RESID 14 (K): CA 53.661 53.661 54.803 -1.143 RESID 14 (K): CB 34.743 34.743 36.459 -1.716 RESID 14 (K): H 8.062 8.062 8.299 -0.237 RESID 15 (G): N 111.144 111.144 107.698 3.446 RESID 15 (G): C 171.151 171.151 172.092 -0.941 RESID 15 (G): CA 45.006 45.006 45.552 -0.546 RESID 15 (G): H 8.349 8.349 8.495 -0.146 RESID 16 (E): N 120.581 120.581 121.773 -1.192 RESID 16 (E): HA 5.546 5.546 5.518 0.028 RESID 16 (E): C 175.034 175.034 175.092 -0.058 RESID 16 (E): CA 54.528 54.528 55.083 -0.555 RESID 16 (E): CB 33.817 33.817 32.301 1.516 RESID 16 (E): H 8.346 8.346 8.692 -0.346 RESID 17 (T): N 117.658 117.658 118.579 -0.921 RESID 17 (T): HA 4.622 4.622 4.749 -0.127 RESID 17 (T): C 171.834 171.834 172.731 -0.897 RESID 17 (T): CA 60.610 60.610 60.397 0.213 RESID 17 (T): CB 69.030 69.030 71.714 -2.684 RESID 17 (T): H 8.636 8.636 9.025 -0.389 RESID 18 (T): N 113.707 113.707 115.619 -1.912 RESID 18 (T): HA 5.794 5.794 5.042 0.752 RESID 18 (T): C 173.871 173.871 173.111 0.760 RESID 18 (T): CA 59.750 59.750 62.087 -2.337 RESID 18 (T): CB 73.077 73.077 70.093 2.984 RESID 18 (T): H 7.970 7.970 8.455 -0.485 RESID 19 (T): N 116.670 116.670 123.016 -6.346 RESID 19 (T): HA 4.606 4.606 4.795 -0.189 RESID 19 (T): C 171.009 171.009 172.737 -1.728 RESID 19 (T): CA 62.179 62.179 61.739 0.440 RESID 19 (T): CB 70.463 70.463 71.466 -1.003 RESID 19 (T): H 9.018 9.018 8.663 0.355 RESID 20 (E): N 126.491 126.491 124.223 2.268 RESID 20 (E): HA 5.528 5.528 4.845 0.683 RESID 20 (E): C 176.205 176.205 175.409 0.796 RESID 20 (E): CA 54.574 54.574 55.665 -1.091 RESID 20 (E): CB 30.757 30.757 30.900 -0.143 RESID 20 (E): H 7.922 7.922 8.591 -0.669 RESID 21 (A): N 126.835 126.835 125.555 1.280 RESID 21 (A): HA 4.740 4.740 4.618 0.122 RESID 21 (A): C 177.223 177.223 176.363 0.860 RESID 21 (A): CA 50.945 50.945 51.404 -0.459 RESID 21 (A): CB 23.578 23.578 21.938 1.640 RESID 21 (A): H 9.183 9.183 8.711 0.472 RESID 22 (V): N 117.316 117.316 119.766 -2.450 RESID 22 (V): HA 4.137 4.137 3.953 0.184 RESID 22 (V): C 174.432 174.432 175.100 -0.668 RESID 22 (V): CA 63.321 63.321 64.296 -0.975 RESID 22 (V): CB 32.120 32.120 32.239 -0.119 RESID 22 (V): H 8.519 8.519 8.660 -0.141 RESID 23 (D): N 116.395 116.395 116.032 0.363 RESID 23 (D): HA 4.580 4.580 4.879 -0.299 RESID 23 (D): C 174.391 174.391 175.667 -1.276 RESID 23 (D): CA 52.345 52.345 53.290 -0.945 RESID 23 (D): CB 42.149 42.149 42.754 -0.605 RESID 23 (D): H 7.191 7.191 7.693 -0.502 RESID 24 (A): N 123.019 123.019 123.742 -0.723 RESID 24 (A): HA 3.349 3.349 3.332 0.017 RESID 24 (A): C 179.001 179.001 178.319 0.682 RESID 24 (A): CA 54.346 54.346 54.901 -0.555 RESID 24 (A): CB 17.327 17.327 18.235 -0.908 RESID 24 (A): H 8.315 8.315 8.507 -0.192 RESID 25 (A): N 122.203 122.203 120.973 1.230 RESID 25 (A): HA 3.891 3.891 3.973 -0.082 RESID 25 (A): C 180.736 180.736 179.509 1.227 RESID 25 (A): CA 54.646 54.646 55.133 -0.487 RESID 25 (A): CB 17.623 17.623 17.698 -0.075 RESID 25 (A): H 7.982 7.982 8.391 -0.409 RESID 26 (T): N 118.231 118.231 115.345 2.886 RESID 26 (T): HA 3.973 3.973 3.897 0.076 RESID 26 (T): C 175.969 175.969 176.360 -0.391 RESID 26 (T): CA 66.690 66.690 66.139 0.551 RESID 26 (T): CB 66.977 66.977 68.440 -1.463 RESID 26 (T): H 8.258 8.258 7.402 0.856 RESID 27 (A): N 125.522 125.522 124.273 1.249 RESID 27 (A): HA 3.008 3.008 3.548 -0.540 RESID 27 (A): C 176.928 176.928 178.629 -1.701 RESID 27 (A): CA 54.544 54.544 55.270 -0.726 RESID 27 (A): CB 17.299 17.299 17.658 -0.359 RESID 27 (A): H 6.992 6.992 7.887 -0.895 RESID 28 (E): N 118.584 118.584 118.496 0.088 RESID 28 (E): HA 2.575 2.575 3.500 -0.925 RESID 28 (E): C 177.127 177.127 178.440 -1.313 RESID 28 (E): CA 59.522 59.522 59.367 0.155 RESID 28 (E): CB 32.612 32.612 29.411 3.201 RESID 28 (E): H 8.284 8.284 8.294 -0.010 RESID 29 (K): N 118.504 118.504 119.056 -0.552 RESID 29 (K): HA 3.654 3.654 3.859 -0.205 RESID 29 (K): C 179.844 179.844 179.339 0.505 RESID 29 (K): CA 59.589 59.589 59.059 0.531 RESID 29 (K): CB 32.200 32.200 32.354 -0.154 RESID 29 (K): H 6.861 6.861 7.630 -0.769 RESID 30 (V): N 122.501 122.501 119.646 2.855 RESID 30 (V): HA 3.550 3.550 3.657 -0.107 RESID 30 (V): C 179.643 179.643 178.651 0.992 RESID 30 (V): CA 65.870 65.870 65.937 -0.067 RESID 30 (V): CB 31.729 31.729 31.234 0.495 RESID 30 (V): H 7.203 7.203 7.948 -0.745 RESID 31 (F): N 122.601 122.601 118.519 4.082 RESID 31 (F): C 178.161 178.161 177.637 0.524 RESID 31 (F): CA 55.903 55.903 60.092 -4.189 RESID 31 (F): H 8.398 8.398 8.482 -0.084 RESID 32 (K): N 124.739 124.739 120.258 4.481 RESID 32 (K): HA 4.085 4.085 3.823 0.262 RESID 32 (K): C 179.432 179.432 178.561 0.871 RESID 32 (K): CA 59.714 59.714 59.905 -0.191 RESID 32 (K): CB 31.660 31.660 31.911 -0.251 RESID 32 (K): H 9.078 9.078 8.082 0.996 RESID 33 (Q): N 121.561 121.561 118.258 3.303 RESID 33 (Q): HA 3.986 3.986 4.029 -0.043 RESID 33 (Q): C 176.867 176.867 178.275 -1.408 RESID 33 (Q): CA 58.531 58.531 58.948 -0.417 RESID 33 (Q): CB 27.914 27.914 28.683 -0.769 RESID 33 (Q): H 7.325 7.325 7.788 -0.463 RESID 34 (Y): N 122.729 122.729 120.630 2.099 RESID 34 (Y): HA 4.206 4.206 4.161 0.045 RESID 34 (Y): C 178.875 178.875 177.143 1.732 RESID 34 (Y): CA 61.673 61.673 60.132 1.541 RESID 34 (Y): CB 38.779 38.779 38.055 0.724 RESID 34 (Y): H 8.165 8.165 8.279 -0.114 RESID 35 (A): N 124.565 124.565 121.461 3.104 RESID 35 (A): HA 3.754 3.754 3.670 0.084 RESID 35 (A): C 174.251 174.251 179.630 -5.379 RESID 35 (A): CA 56.260 56.260 55.062 1.198 RESID 35 (A): CB 17.622 17.622 18.297 -0.675 RESID 35 (A): H 9.126 9.126 8.080 1.046 RESID 36 (N): N 119.406 119.406 116.772 2.634 RESID 36 (N): HA 4.370 4.370 4.498 -0.128 RESID 36 (N): C 179.225 179.225 177.197 2.028 RESID 36 (N): CA 56.845 56.845 55.374 1.471 RESID 36 (N): CB 38.724 38.724 38.760 -0.036 RESID 36 (N): H 8.156 8.156 8.168 -0.012 RESID 37 (D): N 123.289 123.289 118.715 4.574 RESID 37 (D): HA 4.291 4.291 4.507 -0.216 RESID 37 (D): C 176.917 176.917 177.868 -0.951 RESID 37 (D): CA 56.791 56.791 56.166 0.625 RESID 37 (D): CB 41.927 41.927 41.320 0.607 RESID 37 (D): H 8.854 8.854 8.467 0.387 RESID 38 (N): N 117.154 117.154 115.937 1.217 RESID 38 (N): HA 4.528 4.528 4.802 -0.274 RESID 38 (N): C 173.809 173.809 175.660 -1.851 RESID 38 (N): CA 53.604 53.604 52.506 1.098 RESID 38 (N): H 7.302 7.302 7.640 -0.338 RESID 39 (G): N 109.931 109.931 107.853 2.078 RESID 39 (G): C 177.482 177.482 173.376 4.106 RESID 39 (G): CA 46.647 46.647 45.012 1.635 RESID 39 (G): H 7.716 7.716 7.826 -0.110 RESID 40 (V): N 122.793 122.793 120.191 2.602 RESID 40 (V): HA 4.099 4.099 4.481 -0.382 RESID 40 (V): C 173.752 173.752 173.798 -0.046 RESID 40 (V): CA 61.738 61.738 61.261 0.477 RESID 40 (V): CB 32.918 32.918 34.580 -1.662 RESID 40 (V): H 8.027 8.027 7.887 0.140 RESID 41 (D): N 129.935 129.935 125.282 4.653 RESID 41 (D): HA 4.825 4.825 4.742 0.083 RESID 41 (D): C 174.270 174.270 174.659 -0.389 RESID 41 (D): CA 52.473 52.473 54.155 -1.682 RESID 41 (D): CB 42.513 42.513 43.010 -0.497 RESID 41 (D): H 8.588 8.588 8.928 -0.340 RESID 42 (G): N 109.126 109.126 109.075 0.051 RESID 42 (G): C 171.778 171.778 172.934 -1.156 RESID 42 (G): CA 45.243 45.243 43.377 1.866 RESID 42 (G): H 7.672 7.672 7.705 -0.033 RESID 43 (E): N 122.448 122.448 120.582 1.866 RESID 43 (E): HA 4.628 4.628 4.381 0.247 RESID 43 (E): C 176.874 176.874 176.318 0.556 RESID 43 (E): CA 55.350 55.350 56.324 -0.974 RESID 43 (E): CB 31.207 31.207 30.873 0.334 RESID 43 (E): H 8.089 8.089 8.128 -0.039 RESID 44 (W): N 130.232 130.232 127.336 2.896 RESID 44 (W): HA 5.313 5.313 5.564 -0.251 RESID 44 (W): C 176.867 176.867 176.753 0.114 RESID 44 (W): CA 57.688 57.688 56.355 1.333 RESID 44 (W): CB 30.268 30.268 30.757 -0.489 RESID 44 (W): H 9.284 9.284 8.856 0.428 RESID 45 (T): N 116.544 116.544 118.700 -2.156 RESID 45 (T): HA 4.626 4.626 4.831 -0.205 RESID 45 (T): C 172.518 172.518 172.319 0.199 RESID 45 (T): CA 60.392 60.392 61.280 -0.888 RESID 45 (T): CB 72.517 72.517 72.243 0.274 RESID 45 (T): H 9.192 9.192 9.242 -0.050 RESID 46 (Y): N 122.420 122.420 121.009 1.411 RESID 46 (Y): HA 4.375 4.375 5.085 -0.710 RESID 46 (Y): C 173.077 173.077 174.118 -1.041 RESID 46 (Y): CA 56.663 56.663 55.184 1.479 RESID 46 (Y): CB 38.701 38.701 40.852 -2.151 RESID 46 (Y): H 8.512 8.512 8.043 0.469 RESID 47 (D): N 130.329 130.329 123.098 7.231 RESID 47 (D): HA 4.520 4.520 4.815 -0.295 RESID 47 (D): C 174.266 174.266 176.114 -1.848 RESID 47 (D): CA 51.864 51.864 52.956 -1.092 RESID 47 (D): CB 42.670 42.670 42.677 -0.007 RESID 47 (D): H 7.613 7.613 9.003 -1.390 RESID 48 (D): N 126.699 126.699 126.612 0.087 RESID 48 (D): HA 4.019 4.019 4.297 -0.278 RESID 48 (D): C 177.981 177.981 176.842 1.139 RESID 48 (D): CA 56.198 56.198 56.938 -0.739 RESID 48 (D): CB 41.614 41.614 41.359 0.255 RESID 48 (D): H 8.422 8.422 8.918 -0.496 RESID 49 (A): N 121.819 121.819 122.273 -0.454 RESID 49 (A): HA 4.021 4.021 4.112 -0.091 RESID 49 (A): C 179.522 179.522 179.828 -0.306 RESID 49 (A): CA 54.829 54.829 54.704 0.125 RESID 49 (A): CB 18.168 18.168 18.411 -0.243 RESID 49 (A): H 8.202 8.202 7.825 0.377 RESID 50 (T): N 105.089 105.089 111.531 -6.442 RESID 50 (T): HA 4.318 4.318 4.223 0.095 RESID 50 (T): C 174.943 174.943 174.824 0.119 RESID 50 (T): CA 60.343 60.343 62.999 -2.656 RESID 50 (T): CB 69.532 69.532 69.104 0.428 RESID 50 (T): H 6.890 6.890 8.631 -1.741 RESID 51 (K): N 125.512 125.512 117.131 8.381 RESID 51 (K): HA 4.079 4.079 3.906 0.173 RESID 51 (K): C 174.733 174.733 174.840 -0.107 RESID 51 (K): CA 57.119 57.119 57.319 -0.200 RESID 51 (K): CB 33.975 33.975 30.349 3.626 RESID 51 (K): H 7.764 7.764 7.953 -0.189 RESID 52 (T): N 112.742 112.742 109.726 3.016 RESID 52 (T): HA 5.437 5.437 5.569 -0.132 RESID 52 (T): C 174.733 174.733 173.334 1.399 RESID 52 (T): CA 62.078 62.078 59.904 2.174 RESID 52 (T): CB 63.076 63.076 71.850 -8.774 RESID 52 (T): H 7.261 7.261 8.181 -0.920 RESID 53 (F): N 132.937 132.937 122.683 10.254 RESID 53 (F): HA 5.641 5.641 5.568 0.073 RESID 53 (F): C 174.377 174.377 173.873 0.504 RESID 53 (F): CA 56.995 56.995 56.418 0.577 RESID 53 (F): CB 42.679 42.679 43.710 -1.031 RESID 53 (F): H 10.363 10.363 9.157 1.206 RESID 54 (T): N 119.069 119.069 122.855 -3.786 RESID 54 (T): HA 5.140 5.140 5.261 -0.121 RESID 54 (T): C 172.417 172.417 173.380 -0.963 RESID 54 (T): CA 61.408 61.408 61.126 0.282 RESID 54 (T): CB 65.839 65.839 71.403 -5.564 RESID 54 (T): H 9.011 9.011 9.521 -0.510 RESID 55 (V): N 125.268 125.268 126.650 -1.382 RESID 55 (V): HA 4.382 4.382 4.421 -0.039 RESID 55 (V): CA 57.834 57.834 60.434 -2.600 RESID 55 (V): CB 32.223 32.223 31.186 1.037 RESID 55 (V): H 8.122 8.122 8.403 -0.281 RESID 56 (T): N 125.548 125.548 124.703 0.845 RESID 56 (T): C 173.901 173.901 174.020 -0.119 RESID 56 (T): CA 61.272 61.272 61.609 -0.337 RESID 56 (T): H 8.306 8.306 8.945 -0.639 N HA C CA CB H RESID 3 (T): 0.166 0.090 0.796 0.729 1.936 -0.211 RESID 4 (Y): 5.415 0.452 -0.639 -0.662 2.381 0.426 RESID 5 (K): -0.512 0.547 -1.881 -1.469 -5.142 -0.063 RESID 6 (L): 1.344 -0.123 -0.390 -0.695 ----- -0.131 RESID 7 (I): 1.331 -0.358 0.463 0.293 -1.247 -0.187 RESID 8 (L): -1.603 0.134 -0.016 -0.198 -0.743 -0.158 RESID 9 (N): 2.569 0.191 1.349 -1.263 -2.698 0.258 RESID 10 (G): 1.420 ----- -1.060 0.733 ----- -0.381 RESID 11 (K): 3.344 -0.241 1.780 0.753 -0.570 0.661 RESID 12 (T): -2.092 -0.084 -0.164 -1.601 -1.135 0.418 RESID 13 (L): 7.117 -0.534 -1.183 1.475 -0.805 -0.349 RESID 14 (K): 6.514 0.037 0.952 -1.143 -1.716 -0.237 RESID 15 (G): 3.446 ----- -0.941 -0.546 ----- -0.146 RESID 16 (E): -1.192 0.028 -0.058 -0.555 1.516 -0.346 RESID 17 (T): -0.921 -0.127 -0.897 0.213 -2.684 -0.389 RESID 18 (T): -1.912 0.752 0.760 -2.337 2.984 -0.485 RESID 19 (T): -6.346 -0.189 -1.728 0.440 -1.003 0.355 RESID 20 (E): 2.268 0.683 0.796 -1.091 -0.143 -0.669 RESID 21 (A): 1.280 0.122 0.860 -0.459 1.640 0.472 RESID 22 (V): -2.450 0.184 -0.668 -0.975 -0.119 -0.141 RESID 23 (D): 0.363 -0.299 -1.276 -0.945 -0.605 -0.502 RESID 24 (A): -0.723 0.017 0.682 -0.555 -0.908 -0.192 RESID 25 (A): 1.230 -0.082 1.227 -0.487 -0.075 -0.409 RESID 26 (T): 2.886 0.076 -0.391 0.551 -1.463 0.856 RESID 27 (A): 1.249 -0.540 -1.701 -0.726 -0.359 -0.895 RESID 28 (E): 0.088 -0.925 -1.313 0.155 3.201 -0.010 RESID 29 (K): -0.552 -0.205 0.505 0.531 -0.154 -0.769 RESID 30 (V): 2.855 -0.107 0.992 -0.067 0.495 -0.745 RESID 31 (F): 4.082 ----- 0.524 -4.189 ----- -0.084 RESID 32 (K): 4.481 0.262 0.871 -0.191 -0.251 0.996 RESID 33 (Q): 3.303 -0.043 -1.408 -0.417 -0.769 -0.463 RESID 34 (Y): 2.099 0.045 1.732 1.541 0.724 -0.114 RESID 35 (A): 3.104 0.084 -5.379 1.198 -0.675 1.046 RESID 36 (N): 2.634 -0.128 2.028 1.471 -0.036 -0.012 RESID 37 (D): 4.574 -0.216 -0.951 0.625 0.607 0.387 RESID 38 (N): 1.217 -0.274 -1.851 1.098 ----- -0.338 RESID 39 (G): 2.078 ----- 4.106 1.635 ----- -0.110 RESID 40 (V): 2.602 -0.382 -0.046 0.477 -1.662 0.140 RESID 41 (D): 4.653 0.083 -0.389 -1.682 -0.497 -0.340 RESID 42 (G): 0.051 ----- -1.156 1.866 ----- -0.033 RESID 43 (E): 1.866 0.247 0.556 -0.974 0.334 -0.039 RESID 44 (W): 2.896 -0.251 0.114 1.333 -0.489 0.428 RESID 45 (T): -2.156 -0.205 0.199 -0.888 0.274 -0.050 RESID 46 (Y): 1.411 -0.710 -1.041 1.479 -2.151 0.469 RESID 47 (D): 7.231 -0.295 -1.848 -1.092 -0.007 -1.390 RESID 48 (D): 0.087 -0.278 1.139 -0.739 0.255 -0.496 RESID 49 (A): -0.454 -0.091 -0.306 0.125 -0.243 0.377 RESID 50 (T): -6.442 0.095 0.119 -2.656 0.428 -1.741 RESID 51 (K): 8.381 0.173 -0.107 -0.200 3.626 -0.189 RESID 52 (T): 3.016 -0.132 1.399 2.174 -8.774 -0.920 RESID 53 (F): 10.254 0.073 0.504 0.577 -1.031 1.206 RESID 54 (T): -3.786 -0.121 -0.963 0.282 -5.564 -0.510 RESID 55 (V): -1.382 -0.039 ----- -2.600 1.037 -0.281 RESID 56 (T): 0.845 ----- -0.119 -0.337 ----- -0.639 DATA CS_STAT_INFO N RMS: 3.530 ppm Count: 55 Average Difference: -1.547 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 58 Average Difference: 0.075 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.461 ppm Count: 54 Average Difference: 0.031 +/- 1.475 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 55 Average Difference: 0.182 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 2.188 ppm Count: 46 Average Difference: 0.484 +/- 2.157 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 55 Average Difference: 0.123 +/- 0.553 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 112.141 1.609 RESID 2 (G): C 176.605 176.605 171.684 4.921 RESID 2 (G): CA 44.589 44.589 45.606 -1.017 RESID 2 (G): H 8.454 8.454 8.669 -0.215 RESID 3 (T): N 118.182 118.182 117.114 1.068 RESID 3 (T): HA 4.594 4.594 4.635 -0.041 RESID 3 (T): C 173.943 173.943 173.515 0.428 RESID 3 (T): CA 62.633 62.633 61.980 0.653 RESID 3 (T): CB 72.413 72.413 69.604 2.809 RESID 3 (T): H 8.076 8.076 8.158 -0.082 RESID 4 (Y): N 128.256 128.256 126.895 1.361 RESID 4 (Y): HA 5.271 5.271 4.962 0.309 RESID 4 (Y): C 174.213 174.213 175.768 -1.555 RESID 4 (Y): CA 56.625 56.625 57.439 -0.814 RESID 4 (Y): CB 42.657 42.657 41.562 1.095 RESID 4 (Y): H 9.273 9.273 8.653 0.620 RESID 5 (K): N 124.678 124.678 120.972 3.706 RESID 5 (K): HA 5.169 5.169 4.860 0.309 RESID 5 (K): C 172.616 172.616 174.690 -2.074 RESID 5 (K): CA 54.875 54.875 55.313 -0.438 RESID 5 (K): CB 28.908 28.908 34.537 -5.629 RESID 5 (K): H 9.075 9.075 8.755 0.320 RESID 6 (L): N 128.375 128.375 127.600 0.775 RESID 6 (L): HA 4.839 4.839 4.699 0.140 RESID 6 (L): C 174.425 174.425 174.758 -0.333 RESID 6 (L): CA 52.459 52.459 53.486 -1.027 RESID 6 (L): H 8.541 8.541 8.840 -0.299 RESID 7 (I): N 128.123 128.123 128.554 -0.431 RESID 7 (I): HA 4.221 4.221 4.275 -0.054 RESID 7 (I): C 174.566 174.566 174.143 0.423 RESID 7 (I): CA 60.226 60.226 59.921 0.305 RESID 7 (I): CB 37.977 37.977 38.193 -0.216 RESID 7 (I): H 9.020 9.020 8.989 0.031 RESID 8 (L): N 127.628 127.628 129.651 -2.023 RESID 8 (L): HA 4.383 4.383 4.212 0.171 RESID 8 (L): C 174.640 174.640 174.496 0.144 RESID 8 (L): CA 54.428 54.428 54.838 -0.410 RESID 8 (L): CB 42.014 42.014 42.869 -0.855 RESID 8 (L): H 8.640 8.640 8.898 -0.258 RESID 9 (N): N 128.380 128.380 125.654 2.726 RESID 9 (N): HA 5.214 5.214 4.906 0.308 RESID 9 (N): C 175.683 175.683 174.438 1.245 RESID 9 (N): CA 50.778 50.778 51.407 -0.629 RESID 9 (N): CB 37.691 37.691 39.690 -1.998 RESID 9 (N): H 8.830 8.830 8.680 0.150 RESID 10 (G): N 111.563 111.563 109.419 2.144 RESID 10 (G): C 173.311 173.311 174.264 -0.953 RESID 10 (G): CA 44.735 44.735 43.989 0.746 RESID 10 (G): H 7.831 7.831 8.115 -0.284 RESID 11 (K): N 122.942 122.942 119.496 3.446 RESID 11 (K): HA 3.990 3.990 4.249 -0.259 RESID 11 (K): C 178.822 178.822 176.737 2.085 RESID 11 (K): CA 58.885 58.885 58.388 0.497 RESID 11 (K): CB 32.330 32.330 32.605 -0.275 RESID 11 (K): H 9.419 9.419 8.641 0.778 RESID 12 (T): N 110.192 110.192 111.365 -1.173 RESID 12 (T): HA 4.312 4.312 4.279 0.033 RESID 12 (T): C 173.575 173.575 173.583 -0.008 RESID 12 (T): CA 61.517 61.517 63.058 -1.541 RESID 12 (T): CB 69.598 69.598 69.718 -0.120 RESID 12 (T): H 8.743 8.743 8.201 0.542 RESID 13 (L): N 127.300 127.300 118.931 8.369 RESID 13 (L): HA 4.401 4.401 4.907 -0.506 RESID 13 (L): C 173.148 173.148 174.242 -1.094 RESID 13 (L): CA 54.953 54.953 53.177 1.776 RESID 13 (L): CB 43.166 43.166 44.679 -1.513 RESID 13 (L): H 7.273 7.273 7.417 -0.144 RESID 14 (K): N 125.544 125.544 118.682 6.862 RESID 14 (K): HA 5.097 5.097 5.022 0.075 RESID 14 (K): C 176.255 176.255 175.227 1.028 RESID 14 (K): CA 53.661 53.661 54.944 -1.283 RESID 14 (K): CB 34.743 34.743 36.569 -1.826 RESID 14 (K): H 8.062 8.062 8.280 -0.218 RESID 15 (G): N 111.144 111.144 107.680 3.464 RESID 15 (G): C 171.151 171.151 171.769 -0.618 RESID 15 (G): CA 45.006 45.006 45.801 -0.795 RESID 15 (G): H 8.349 8.349 8.337 0.012 RESID 16 (E): N 120.581 120.581 121.789 -1.208 RESID 16 (E): HA 5.546 5.546 5.472 0.074 RESID 16 (E): C 175.034 175.034 175.251 -0.217 RESID 16 (E): CA 54.528 54.528 55.230 -0.702 RESID 16 (E): CB 33.817 33.817 32.240 1.577 RESID 16 (E): H 8.346 8.346 8.585 -0.239 RESID 17 (T): N 117.658 117.658 117.132 0.526 RESID 17 (T): HA 4.622 4.622 4.858 -0.236 RESID 17 (T): C 171.834 171.834 172.760 -0.926 RESID 17 (T): CA 60.610 60.610 59.860 0.750 RESID 17 (T): CB 69.030 69.030 71.030 -2.000 RESID 17 (T): H 8.636 8.636 8.337 0.299 RESID 18 (T): N 113.707 113.707 114.062 -0.355 RESID 18 (T): HA 5.794 5.794 5.324 0.470 RESID 18 (T): C 173.871 173.871 173.895 -0.024 RESID 18 (T): CA 59.750 59.750 60.829 -1.079 RESID 18 (T): CB 73.077 73.077 71.189 1.888 RESID 18 (T): H 7.970 7.970 8.533 -0.563 RESID 19 (T): N 116.670 116.670 119.441 -2.771 RESID 19 (T): HA 4.606 4.606 4.693 -0.087 RESID 19 (T): C 171.009 171.009 172.934 -1.925 RESID 19 (T): CA 62.179 62.179 61.618 0.561 RESID 19 (T): CB 70.463 70.463 71.262 -0.799 RESID 19 (T): H 9.018 9.018 8.519 0.499 RESID 20 (E): N 126.491 126.491 124.363 2.128 RESID 20 (E): HA 5.528 5.528 5.179 0.349 RESID 20 (E): C 176.205 176.205 175.275 0.930 RESID 20 (E): CA 54.574 54.574 55.273 -0.699 RESID 20 (E): CB 30.757 30.757 31.578 -0.821 RESID 20 (E): H 7.922 7.922 8.553 -0.630 RESID 21 (A): N 126.835 126.835 123.624 3.211 RESID 21 (A): HA 4.740 4.740 4.663 0.077 RESID 21 (A): C 177.223 177.223 176.335 0.888 RESID 21 (A): CA 50.945 50.945 51.633 -0.688 RESID 21 (A): CB 23.578 23.578 21.890 1.688 RESID 21 (A): H 9.183 9.183 8.850 0.333 RESID 22 (V): N 117.316 117.316 118.643 -1.327 RESID 22 (V): HA 4.137 4.137 3.962 0.175 RESID 22 (V): C 174.432 174.432 175.012 -0.580 RESID 22 (V): CA 63.321 63.321 64.830 -1.509 RESID 22 (V): CB 32.120 32.120 32.273 -0.153 RESID 22 (V): H 8.519 8.519 8.676 -0.157 RESID 23 (D): N 116.395 116.395 114.375 2.020 RESID 23 (D): HA 4.580 4.580 4.979 -0.399 RESID 23 (D): C 174.391 174.391 176.020 -1.629 RESID 23 (D): CA 52.345 52.345 53.331 -0.986 RESID 23 (D): CB 42.149 42.149 42.956 -0.807 RESID 23 (D): H 7.191 7.191 7.798 -0.607 RESID 24 (A): N 123.019 123.019 123.433 -0.414 RESID 24 (A): HA 3.349 3.349 3.418 -0.069 RESID 24 (A): C 179.001 179.001 178.427 0.574 RESID 24 (A): CA 54.346 54.346 55.669 -1.323 RESID 24 (A): CB 17.327 17.327 18.227 -0.900 RESID 24 (A): H 8.315 8.315 8.569 -0.254 RESID 25 (A): N 122.203 122.203 120.099 2.104 RESID 25 (A): HA 3.891 3.891 3.997 -0.106 RESID 25 (A): C 180.736 180.736 179.720 1.016 RESID 25 (A): CA 54.646 54.646 54.963 -0.317 RESID 25 (A): CB 17.623 17.623 18.006 -0.383 RESID 25 (A): H 7.982 7.982 8.445 -0.463 RESID 26 (T): N 118.231 118.231 115.922 2.309 RESID 26 (T): HA 3.973 3.973 3.911 0.062 RESID 26 (T): C 175.969 175.969 176.102 -0.133 RESID 26 (T): CA 66.690 66.690 66.716 -0.026 RESID 26 (T): CB 66.977 66.977 68.392 -1.415 RESID 26 (T): H 8.258 8.258 7.568 0.690 RESID 27 (A): N 125.522 125.522 124.692 0.830 RESID 27 (A): HA 3.008 3.008 3.882 -0.874 RESID 27 (A): C 176.928 176.928 178.716 -1.788 RESID 27 (A): CA 54.544 54.544 55.450 -0.906 RESID 27 (A): CB 17.299 17.299 17.900 -0.601 RESID 27 (A): H 6.992 6.992 7.558 -0.566 RESID 28 (E): N 118.584 118.584 118.373 0.211 RESID 28 (E): HA 2.575 2.575 3.602 -1.027 RESID 28 (E): C 177.127 177.127 178.533 -1.406 RESID 28 (E): CA 59.522 59.522 59.303 0.219 RESID 28 (E): CB 32.612 32.612 29.288 3.324 RESID 28 (E): H 8.284 8.284 8.364 -0.080 RESID 29 (K): N 118.504 118.504 118.814 -0.310 RESID 29 (K): HA 3.654 3.654 3.864 -0.210 RESID 29 (K): C 179.844 179.844 179.211 0.633 RESID 29 (K): CA 59.589 59.589 58.894 0.695 RESID 29 (K): CB 32.200 32.200 32.498 -0.298 RESID 29 (K): H 6.861 6.861 7.419 -0.558 RESID 30 (V): N 122.501 122.501 119.734 2.767 RESID 30 (V): HA 3.550 3.550 3.560 -0.010 RESID 30 (V): C 179.643 179.643 178.519 1.124 RESID 30 (V): CA 65.870 65.870 66.326 -0.456 RESID 30 (V): CB 31.729 31.729 31.798 -0.069 RESID 30 (V): H 7.203 7.203 8.043 -0.840 RESID 31 (F): N 122.601 122.601 117.762 4.839 RESID 31 (F): C 178.161 178.161 177.530 0.631 RESID 31 (F): CA 55.903 55.903 60.918 -5.015 RESID 31 (F): H 8.398 8.398 8.681 -0.283 RESID 32 (K): N 124.739 124.739 120.159 4.580 RESID 32 (K): HA 4.085 4.085 4.000 0.085 RESID 32 (K): C 179.432 179.432 178.515 0.917 RESID 32 (K): CA 59.714 59.714 60.078 -0.364 RESID 32 (K): CB 31.660 31.660 31.957 -0.297 RESID 32 (K): H 9.078 9.078 7.666 1.412 RESID 33 (Q): N 121.561 121.561 117.962 3.599 RESID 33 (Q): HA 3.986 3.986 3.995 -0.009 RESID 33 (Q): C 176.867 176.867 178.362 -1.495 RESID 33 (Q): CA 58.531 58.531 58.937 -0.406 RESID 33 (Q): CB 27.914 27.914 28.638 -0.724 RESID 33 (Q): H 7.325 7.325 7.783 -0.458 RESID 34 (Y): N 122.729 122.729 120.377 2.352 RESID 34 (Y): HA 4.206 4.206 4.232 -0.026 RESID 34 (Y): C 178.875 178.875 177.129 1.746 RESID 34 (Y): CA 61.673 61.673 60.456 1.217 RESID 34 (Y): CB 38.779 38.779 38.294 0.485 RESID 34 (Y): H 8.165 8.165 8.154 0.011 RESID 35 (A): N 124.565 124.565 121.017 3.548 RESID 35 (A): HA 3.754 3.754 3.535 0.219 RESID 35 (A): C 174.251 174.251 179.618 -5.367 RESID 35 (A): CA 56.260 56.260 54.980 1.280 RESID 35 (A): CB 17.622 17.622 18.288 -0.666 RESID 35 (A): H 9.126 9.126 8.667 0.459 RESID 36 (N): N 119.406 119.406 117.303 2.103 RESID 36 (N): HA 4.370 4.370 4.511 -0.141 RESID 36 (N): C 179.225 179.225 178.039 1.186 RESID 36 (N): CA 56.845 56.845 55.316 1.529 RESID 36 (N): CB 38.724 38.724 38.718 0.006 RESID 36 (N): H 8.156 8.156 8.175 -0.019 RESID 37 (D): N 123.289 123.289 119.440 3.849 RESID 37 (D): HA 4.291 4.291 4.549 -0.258 RESID 37 (D): C 176.917 176.917 177.061 -0.144 RESID 37 (D): CA 56.791 56.791 55.713 1.078 RESID 37 (D): CB 41.927 41.927 41.010 0.917 RESID 37 (D): H 8.854 8.854 8.256 0.598 RESID 38 (N): N 117.154 117.154 116.108 1.046 RESID 38 (N): HA 4.528 4.528 4.809 -0.281 RESID 38 (N): C 173.809 173.809 175.348 -1.539 RESID 38 (N): CA 53.604 53.604 51.673 1.931 RESID 38 (N): H 7.302 7.302 7.389 -0.087 RESID 39 (G): N 109.931 109.931 108.309 1.622 RESID 39 (G): C 177.482 177.482 174.052 3.430 RESID 39 (G): CA 46.647 46.647 45.453 1.194 RESID 39 (G): H 7.716 7.716 7.737 -0.021 RESID 40 (V): N 122.793 122.793 119.315 3.478 RESID 40 (V): HA 4.099 4.099 4.581 -0.482 RESID 40 (V): C 173.752 173.752 173.885 -0.133 RESID 40 (V): CA 61.738 61.738 60.505 1.232 RESID 40 (V): CB 32.918 32.918 34.950 -2.032 RESID 40 (V): H 8.027 8.027 7.889 0.138 RESID 41 (D): N 129.935 129.935 125.836 4.099 RESID 41 (D): HA 4.825 4.825 4.814 0.011 RESID 41 (D): C 174.270 174.270 174.696 -0.426 RESID 41 (D): CA 52.473 52.473 53.750 -1.277 RESID 41 (D): CB 42.513 42.513 43.404 -0.891 RESID 41 (D): H 8.588 8.588 8.650 -0.062 RESID 42 (G): N 109.126 109.126 109.270 -0.144 RESID 42 (G): C 171.778 171.778 173.054 -1.276 RESID 42 (G): CA 45.243 45.243 43.694 1.549 RESID 42 (G): H 7.672 7.672 7.783 -0.111 RESID 43 (E): N 122.448 122.448 121.116 1.332 RESID 43 (E): HA 4.628 4.628 4.399 0.229 RESID 43 (E): C 176.874 176.874 176.671 0.203 RESID 43 (E): CA 55.350 55.350 55.515 -0.165 RESID 43 (E): CB 31.207 31.207 30.504 0.703 RESID 43 (E): H 8.089 8.089 8.234 -0.145 RESID 44 (W): N 130.232 130.232 128.433 1.799 RESID 44 (W): HA 5.313 5.313 5.121 0.192 RESID 44 (W): C 176.867 176.867 176.891 -0.024 RESID 44 (W): CA 57.688 57.688 57.133 0.555 RESID 44 (W): CB 30.268 30.268 28.783 1.485 RESID 44 (W): H 9.284 9.284 8.891 0.393 RESID 45 (T): N 116.544 116.544 119.712 -3.168 RESID 45 (T): HA 4.626 4.626 4.923 -0.297 RESID 45 (T): C 172.518 172.518 173.060 -0.542 RESID 45 (T): CA 60.392 60.392 61.346 -0.954 RESID 45 (T): CB 72.517 72.517 71.529 0.988 RESID 45 (T): H 9.192 9.192 9.097 0.095 RESID 46 (Y): N 122.420 122.420 122.818 -0.398 RESID 46 (Y): HA 4.375 4.375 5.175 -0.800 RESID 46 (Y): C 173.077 173.077 173.812 -0.735 RESID 46 (Y): CA 56.663 56.663 54.609 2.054 RESID 46 (Y): CB 38.701 38.701 39.982 -1.281 RESID 46 (Y): H 8.512 8.512 8.342 0.170 RESID 47 (D): N 130.329 130.329 123.523 6.806 RESID 47 (D): HA 4.520 4.520 4.793 -0.273 RESID 47 (D): C 174.266 174.266 176.051 -1.785 RESID 47 (D): CA 51.864 51.864 52.818 -0.954 RESID 47 (D): CB 42.670 42.670 42.735 -0.065 RESID 47 (D): H 7.613 7.613 8.394 -0.781 RESID 48 (D): N 126.699 126.699 125.919 0.780 RESID 48 (D): HA 4.019 4.019 4.483 -0.464 RESID 48 (D): C 177.981 177.981 176.989 0.992 RESID 48 (D): CA 56.198 56.198 56.715 -0.517 RESID 48 (D): CB 41.614 41.614 40.794 0.820 RESID 48 (D): H 8.422 8.422 8.852 -0.430 RESID 49 (A): N 121.819 121.819 121.169 0.650 RESID 49 (A): HA 4.021 4.021 4.229 -0.208 RESID 49 (A): C 179.522 179.522 179.146 0.376 RESID 49 (A): CA 54.829 54.829 54.279 0.550 RESID 49 (A): CB 18.168 18.168 18.605 -0.437 RESID 49 (A): H 8.202 8.202 8.098 0.104 RESID 50 (T): N 105.089 105.089 110.760 -5.671 RESID 50 (T): HA 4.318 4.318 4.484 -0.166 RESID 50 (T): C 174.943 174.943 174.436 0.507 RESID 50 (T): CA 60.343 60.343 62.459 -2.115 RESID 50 (T): CB 69.532 69.532 69.940 -0.408 RESID 50 (T): H 6.890 6.890 8.396 -1.506 RESID 51 (K): N 125.512 125.512 118.553 6.959 RESID 51 (K): HA 4.079 4.079 3.931 0.148 RESID 51 (K): C 174.733 174.733 175.002 -0.269 RESID 51 (K): CA 57.119 57.119 57.645 -0.526 RESID 51 (K): CB 33.975 33.975 30.657 3.318 RESID 51 (K): H 7.764 7.764 8.070 -0.306 RESID 52 (T): N 112.742 112.742 109.721 3.021 RESID 52 (T): HA 5.437 5.437 5.183 0.254 RESID 52 (T): C 174.733 174.733 173.615 1.118 RESID 52 (T): CA 62.078 62.078 60.760 1.318 RESID 52 (T): CB 63.076 63.076 70.773 -7.697 RESID 52 (T): H 7.261 7.261 7.600 -0.339 RESID 53 (F): N 132.937 132.937 123.776 9.161 RESID 53 (F): HA 5.641 5.641 5.262 0.379 RESID 53 (F): C 174.377 174.377 173.911 0.466 RESID 53 (F): CA 56.995 56.995 56.155 0.840 RESID 53 (F): CB 42.679 42.679 42.009 0.670 RESID 53 (F): H 10.363 10.363 9.305 1.058 RESID 54 (T): N 119.069 119.069 123.830 -4.761 RESID 54 (T): HA 5.140 5.140 5.027 0.113 RESID 54 (T): C 172.417 172.417 173.493 -1.076 RESID 54 (T): CA 61.408 61.408 61.803 -0.395 RESID 54 (T): CB 65.839 65.839 70.222 -4.383 RESID 54 (T): H 9.011 9.011 9.162 -0.151 RESID 55 (V): N 125.268 125.268 127.902 -2.634 RESID 55 (V): HA 4.382 4.382 4.275 0.107 RESID 55 (V): CA 57.834 57.834 60.457 -2.623 RESID 55 (V): CB 32.223 32.223 30.672 1.551 RESID 55 (V): H 8.122 8.122 8.570 -0.448 RESID 56 (T): N 125.548 125.548 124.639 0.909 RESID 56 (T): C 173.901 173.901 173.908 -0.007 RESID 56 (T): CA 61.272 61.272 61.883 -0.611 RESID 56 (T): H 8.306 8.306 8.220 0.086 N HA C CA CB H RESID 3 (T): 1.068 -0.041 0.428 0.653 2.809 -0.082 RESID 4 (Y): 1.361 0.309 -1.555 -0.814 1.095 0.620 RESID 5 (K): 3.706 0.309 -2.074 -0.438 -5.629 0.320 RESID 6 (L): 0.775 0.140 -0.333 -1.027 ----- -0.299 RESID 7 (I): -0.431 -0.054 0.423 0.305 -0.216 0.031 RESID 8 (L): -2.023 0.171 0.144 -0.410 -0.855 -0.258 RESID 9 (N): 2.726 0.308 1.245 -0.629 -1.998 0.150 RESID 10 (G): 2.144 ----- -0.953 0.746 ----- -0.284 RESID 11 (K): 3.446 -0.259 2.085 0.497 -0.275 0.778 RESID 12 (T): -1.173 0.033 -0.008 -1.541 -0.120 0.542 RESID 13 (L): 8.369 -0.506 -1.094 1.776 -1.513 -0.144 RESID 14 (K): 6.862 0.075 1.028 -1.283 -1.826 -0.218 RESID 15 (G): 3.464 ----- -0.618 -0.795 ----- 0.012 RESID 16 (E): -1.208 0.074 -0.217 -0.702 1.577 -0.239 RESID 17 (T): 0.526 -0.236 -0.926 0.750 -2.000 0.299 RESID 18 (T): -0.355 0.470 -0.024 -1.079 1.888 -0.563 RESID 19 (T): -2.771 -0.087 -1.925 0.561 -0.799 0.499 RESID 20 (E): 2.128 0.349 0.930 -0.699 -0.821 -0.630 RESID 21 (A): 3.211 0.077 0.888 -0.688 1.688 0.333 RESID 22 (V): -1.327 0.175 -0.580 -1.509 -0.153 -0.157 RESID 23 (D): 2.020 -0.399 -1.629 -0.986 -0.807 -0.607 RESID 24 (A): -0.414 -0.069 0.574 -1.323 -0.900 -0.254 RESID 25 (A): 2.104 -0.106 1.016 -0.317 -0.383 -0.463 RESID 26 (T): 2.309 0.062 -0.133 -0.026 -1.415 0.690 RESID 27 (A): 0.830 -0.874 -1.788 -0.906 -0.601 -0.566 RESID 28 (E): 0.211 -1.027 -1.406 0.219 3.324 -0.080 RESID 29 (K): -0.310 -0.210 0.633 0.695 -0.298 -0.558 RESID 30 (V): 2.767 -0.010 1.124 -0.456 -0.069 -0.840 RESID 31 (F): 4.839 ----- 0.631 -5.015 ----- -0.283 RESID 32 (K): 4.580 0.085 0.917 -0.364 -0.297 1.412 RESID 33 (Q): 3.599 -0.009 -1.495 -0.406 -0.724 -0.458 RESID 34 (Y): 2.352 -0.026 1.746 1.217 0.485 0.011 RESID 35 (A): 3.548 0.219 -5.367 1.280 -0.666 0.459 RESID 36 (N): 2.103 -0.141 1.186 1.529 0.006 -0.019 RESID 37 (D): 3.849 -0.258 -0.144 1.078 0.917 0.598 RESID 38 (N): 1.046 -0.281 -1.539 1.931 ----- -0.087 RESID 39 (G): 1.622 ----- 3.430 1.194 ----- -0.021 RESID 40 (V): 3.478 -0.482 -0.133 1.232 -2.032 0.138 RESID 41 (D): 4.099 0.011 -0.426 -1.277 -0.891 -0.062 RESID 42 (G): -0.144 ----- -1.276 1.549 ----- -0.111 RESID 43 (E): 1.332 0.229 0.203 -0.165 0.703 -0.145 RESID 44 (W): 1.799 0.192 -0.024 0.555 1.485 0.393 RESID 45 (T): -3.168 -0.297 -0.542 -0.954 0.988 0.095 RESID 46 (Y): -0.398 -0.800 -0.735 2.054 -1.281 0.170 RESID 47 (D): 6.806 -0.273 -1.785 -0.954 -0.065 -0.781 RESID 48 (D): 0.780 -0.464 0.992 -0.517 0.820 -0.430 RESID 49 (A): 0.650 -0.208 0.376 0.550 -0.437 0.104 RESID 50 (T): -5.671 -0.166 0.507 -2.115 -0.408 -1.506 RESID 51 (K): 6.959 0.148 -0.269 -0.526 3.318 -0.306 RESID 52 (T): 3.021 0.254 1.118 1.318 -7.697 -0.339 RESID 53 (F): 9.161 0.379 0.466 0.840 0.670 1.058 RESID 54 (T): -4.761 0.113 -1.076 -0.395 -4.383 -0.151 RESID 55 (V): -2.634 0.107 ----- -2.623 1.551 -0.448 RESID 56 (T): 0.909 ----- -0.007 -0.611 ----- 0.086 DATA CS_STAT_INFO N RMS: 3.361 ppm Count: 55 Average Difference: -1.661 +/- 2.948 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 58 Average Difference: 0.070 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.486 ppm Count: 54 Average Difference: 0.057 +/- 1.499 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 55 Average Difference: 0.183 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 2.013 ppm Count: 46 Average Difference: 0.353 +/- 2.003 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 55 Average Difference: 0.051 +/- 0.492 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 111.571 2.179 RESID 2 (G): C 176.605 176.605 171.884 4.721 RESID 2 (G): CA 44.589 44.589 45.521 -0.932 RESID 2 (G): H 8.454 8.454 8.764 -0.310 RESID 3 (T): N 118.182 118.182 116.682 1.500 RESID 3 (T): HA 4.594 4.594 4.543 0.051 RESID 3 (T): C 173.943 173.943 173.677 0.266 RESID 3 (T): CA 62.633 62.633 62.613 0.020 RESID 3 (T): CB 72.413 72.413 69.097 3.316 RESID 3 (T): H 8.076 8.076 8.178 -0.102 RESID 4 (Y): N 128.256 128.256 127.200 1.056 RESID 4 (Y): HA 5.271 5.271 4.734 0.537 RESID 4 (Y): C 174.213 174.213 175.214 -1.001 RESID 4 (Y): CA 56.625 56.625 57.690 -1.065 RESID 4 (Y): CB 42.657 42.657 40.704 1.953 RESID 4 (Y): H 9.273 9.273 9.181 0.092 RESID 5 (K): N 124.678 124.678 122.729 1.949 RESID 5 (K): HA 5.169 5.169 5.040 0.129 RESID 5 (K): C 172.616 172.616 174.426 -1.810 RESID 5 (K): CA 54.875 54.875 55.025 -0.150 RESID 5 (K): CB 28.908 28.908 34.241 -5.333 RESID 5 (K): H 9.075 9.075 8.765 0.310 RESID 6 (L): N 128.375 128.375 127.147 1.228 RESID 6 (L): HA 4.839 4.839 4.944 -0.105 RESID 6 (L): C 174.425 174.425 174.889 -0.464 RESID 6 (L): CA 52.459 52.459 53.018 -0.559 RESID 6 (L): H 8.541 8.541 8.381 0.160 RESID 7 (I): N 128.123 128.123 128.196 -0.073 RESID 7 (I): HA 4.221 4.221 4.701 -0.480 RESID 7 (I): C 174.566 174.566 174.451 0.115 RESID 7 (I): CA 60.226 60.226 59.622 0.604 RESID 7 (I): CB 37.977 37.977 40.274 -2.297 RESID 7 (I): H 9.020 9.020 9.164 -0.144 RESID 8 (L): N 127.628 127.628 126.675 0.953 RESID 8 (L): HA 4.383 4.383 4.405 -0.022 RESID 8 (L): C 174.640 174.640 175.138 -0.498 RESID 8 (L): CA 54.428 54.428 54.154 0.274 RESID 8 (L): CB 42.014 42.014 42.968 -0.954 RESID 8 (L): H 8.640 8.640 8.737 -0.097 RESID 9 (N): N 128.380 128.380 123.124 5.256 RESID 9 (N): HA 5.214 5.214 4.882 0.332 RESID 9 (N): C 175.683 175.683 174.141 1.542 RESID 9 (N): CA 50.778 50.778 52.424 -1.646 RESID 9 (N): CB 37.691 37.691 40.536 -2.845 RESID 9 (N): H 8.830 8.830 8.455 0.375 RESID 10 (G): N 111.563 111.563 110.461 1.102 RESID 10 (G): C 173.311 173.311 174.322 -1.011 RESID 10 (G): CA 44.735 44.735 43.650 1.085 RESID 10 (G): H 7.831 7.831 8.101 -0.270 RESID 11 (K): N 122.942 122.942 120.662 2.280 RESID 11 (K): HA 3.990 3.990 4.158 -0.168 RESID 11 (K): C 178.822 178.822 176.094 2.728 RESID 11 (K): CA 58.885 58.885 58.044 0.841 RESID 11 (K): CB 32.330 32.330 32.200 0.130 RESID 11 (K): H 9.419 9.419 8.612 0.807 RESID 12 (T): N 110.192 110.192 112.177 -1.985 RESID 12 (T): HA 4.312 4.312 4.316 -0.004 RESID 12 (T): C 173.575 173.575 173.244 0.331 RESID 12 (T): CA 61.517 61.517 62.596 -1.079 RESID 12 (T): CB 69.598 69.598 69.580 0.018 RESID 12 (T): H 8.743 8.743 7.993 0.750 RESID 13 (L): N 127.300 127.300 118.796 8.504 RESID 13 (L): HA 4.401 4.401 4.938 -0.537 RESID 13 (L): C 173.148 173.148 174.368 -1.220 RESID 13 (L): CA 54.953 54.953 53.085 1.868 RESID 13 (L): CB 43.166 43.166 44.733 -1.567 RESID 13 (L): H 7.273 7.273 7.610 -0.337 RESID 14 (K): N 125.544 125.544 118.870 6.674 RESID 14 (K): HA 5.097 5.097 5.175 -0.078 RESID 14 (K): C 176.255 176.255 175.723 0.532 RESID 14 (K): CA 53.661 53.661 54.684 -1.024 RESID 14 (K): CB 34.743 34.743 36.102 -1.359 RESID 14 (K): H 8.062 8.062 8.196 -0.134 RESID 15 (G): N 111.144 111.144 107.194 3.950 RESID 15 (G): C 171.151 171.151 172.285 -1.134 RESID 15 (G): CA 45.006 45.006 45.391 -0.384 RESID 15 (G): H 8.349 8.349 8.064 0.285 RESID 16 (E): N 120.581 120.581 121.892 -1.311 RESID 16 (E): HA 5.546 5.546 5.077 0.469 RESID 16 (E): C 175.034 175.034 175.157 -0.123 RESID 16 (E): CA 54.528 54.528 55.551 -1.023 RESID 16 (E): CB 33.817 33.817 33.107 0.710 RESID 16 (E): H 8.346 8.346 8.547 -0.201 RESID 17 (T): N 117.658 117.658 117.764 -0.106 RESID 17 (T): HA 4.622 4.622 4.877 -0.255 RESID 17 (T): C 171.834 171.834 172.993 -1.159 RESID 17 (T): CA 60.610 60.610 60.431 0.179 RESID 17 (T): CB 69.030 69.030 70.977 -1.947 RESID 17 (T): H 8.636 8.636 8.953 -0.317 RESID 18 (T): N 113.707 113.707 113.955 -0.248 RESID 18 (T): HA 5.794 5.794 5.543 0.251 RESID 18 (T): C 173.871 173.871 173.844 0.027 RESID 18 (T): CA 59.750 59.750 60.674 -0.924 RESID 18 (T): CB 73.077 73.077 71.573 1.504 RESID 18 (T): H 7.970 7.970 8.501 -0.531 RESID 19 (T): N 116.670 116.670 119.529 -2.859 RESID 19 (T): HA 4.606 4.606 4.760 -0.154 RESID 19 (T): C 171.009 171.009 172.784 -1.775 RESID 19 (T): CA 62.179 62.179 61.754 0.425 RESID 19 (T): CB 70.463 70.463 71.475 -1.012 RESID 19 (T): H 9.018 9.018 9.014 0.004 RESID 20 (E): N 126.491 126.491 124.167 2.324 RESID 20 (E): HA 5.528 5.528 5.444 0.084 RESID 20 (E): C 176.205 176.205 175.556 0.649 RESID 20 (E): CA 54.574 54.574 55.057 -0.483 RESID 20 (E): CB 30.757 30.757 31.432 -0.675 RESID 20 (E): H 7.922 7.922 8.590 -0.668 RESID 21 (A): N 126.835 126.835 126.378 0.457 RESID 21 (A): HA 4.740 4.740 4.689 0.051 RESID 21 (A): C 177.223 177.223 176.105 1.118 RESID 21 (A): CA 50.945 50.945 51.690 -0.745 RESID 21 (A): CB 23.578 23.578 22.011 1.567 RESID 21 (A): H 9.183 9.183 8.839 0.344 RESID 22 (V): N 117.316 117.316 118.604 -1.288 RESID 22 (V): HA 4.137 4.137 4.133 0.004 RESID 22 (V): C 174.432 174.432 174.752 -0.320 RESID 22 (V): CA 63.321 63.321 63.976 -0.655 RESID 22 (V): CB 32.120 32.120 32.265 -0.145 RESID 22 (V): H 8.519 8.519 8.409 0.110 RESID 23 (D): N 116.395 116.395 117.032 -0.637 RESID 23 (D): HA 4.580 4.580 4.876 -0.296 RESID 23 (D): C 174.391 174.391 175.481 -1.090 RESID 23 (D): CA 52.345 52.345 53.485 -1.140 RESID 23 (D): CB 42.149 42.149 43.051 -0.902 RESID 23 (D): H 7.191 7.191 7.716 -0.525 RESID 24 (A): N 123.019 123.019 125.908 -2.889 RESID 24 (A): HA 3.349 3.349 3.421 -0.072 RESID 24 (A): C 179.001 179.001 178.226 0.775 RESID 24 (A): CA 54.346 54.346 55.068 -0.722 RESID 24 (A): CB 17.327 17.327 18.850 -1.523 RESID 24 (A): H 8.315 8.315 8.755 -0.440 RESID 25 (A): N 122.203 122.203 120.075 2.128 RESID 25 (A): HA 3.891 3.891 3.960 -0.069 RESID 25 (A): C 180.736 180.736 179.495 1.241 RESID 25 (A): CA 54.646 54.646 55.186 -0.540 RESID 25 (A): CB 17.623 17.623 17.930 -0.308 RESID 25 (A): H 7.982 7.982 8.423 -0.441 RESID 26 (T): N 118.231 118.231 114.748 3.483 RESID 26 (T): HA 3.973 3.973 3.931 0.042 RESID 26 (T): C 175.969 175.969 176.241 -0.272 RESID 26 (T): CA 66.690 66.690 66.050 0.640 RESID 26 (T): CB 66.977 66.977 68.439 -1.462 RESID 26 (T): H 8.258 8.258 7.607 0.651 RESID 27 (A): N 125.522 125.522 124.467 1.055 RESID 27 (A): HA 3.008 3.008 3.723 -0.715 RESID 27 (A): C 176.928 176.928 178.620 -1.692 RESID 27 (A): CA 54.544 54.544 54.922 -0.378 RESID 27 (A): CB 17.299 17.299 17.725 -0.426 RESID 27 (A): H 6.992 6.992 7.184 -0.192 RESID 28 (E): N 118.584 118.584 119.023 -0.439 RESID 28 (E): HA 2.575 2.575 3.969 -1.394 RESID 28 (E): C 177.127 177.127 178.809 -1.682 RESID 28 (E): CA 59.522 59.522 59.738 -0.216 RESID 28 (E): CB 32.612 32.612 29.580 3.032 RESID 28 (E): H 8.284 8.284 8.291 -0.007 RESID 29 (K): N 118.504 118.504 117.648 0.856 RESID 29 (K): HA 3.654 3.654 3.910 -0.256 RESID 29 (K): C 179.844 179.844 179.349 0.495 RESID 29 (K): CA 59.589 59.589 59.095 0.494 RESID 29 (K): CB 32.200 32.200 32.311 -0.111 RESID 29 (K): H 6.861 6.861 8.028 -1.167 RESID 30 (V): N 122.501 122.501 119.308 3.193 RESID 30 (V): HA 3.550 3.550 3.653 -0.103 RESID 30 (V): C 179.643 179.643 178.402 1.241 RESID 30 (V): CA 65.870 65.870 65.391 0.479 RESID 30 (V): CB 31.729 31.729 31.904 -0.175 RESID 30 (V): H 7.203 7.203 7.238 -0.035 RESID 31 (F): N 122.601 122.601 118.386 4.215 RESID 31 (F): C 178.161 178.161 177.611 0.550 RESID 31 (F): CA 55.903 55.903 60.820 -4.917 RESID 31 (F): H 8.398 8.398 7.726 0.672 RESID 32 (K): N 124.739 124.739 120.288 4.451 RESID 32 (K): HA 4.085 4.085 3.820 0.265 RESID 32 (K): C 179.432 179.432 178.666 0.766 RESID 32 (K): CA 59.714 59.714 60.231 -0.517 RESID 32 (K): CB 31.660 31.660 31.875 -0.214 RESID 32 (K): H 9.078 9.078 8.413 0.665 RESID 33 (Q): N 121.561 121.561 117.942 3.619 RESID 33 (Q): HA 3.986 3.986 4.007 -0.021 RESID 33 (Q): C 176.867 176.867 178.238 -1.371 RESID 33 (Q): CA 58.531 58.531 59.076 -0.545 RESID 33 (Q): CB 27.914 27.914 28.655 -0.741 RESID 33 (Q): H 7.325 7.325 7.662 -0.337 RESID 34 (Y): N 122.729 122.729 120.536 2.193 RESID 34 (Y): HA 4.206 4.206 4.129 0.077 RESID 34 (Y): C 178.875 178.875 177.236 1.639 RESID 34 (Y): CA 61.673 61.673 60.831 0.842 RESID 34 (Y): CB 38.779 38.779 38.010 0.769 RESID 34 (Y): H 8.165 8.165 7.980 0.185 RESID 35 (A): N 124.565 124.565 120.488 4.077 RESID 35 (A): HA 3.754 3.754 3.463 0.291 RESID 35 (A): C 174.251 174.251 179.472 -5.221 RESID 35 (A): CA 56.260 56.260 55.198 1.062 RESID 35 (A): CB 17.622 17.622 18.058 -0.436 RESID 35 (A): H 9.126 9.126 8.507 0.619 RESID 36 (N): N 119.406 119.406 117.552 1.854 RESID 36 (N): HA 4.370 4.370 4.644 -0.274 RESID 36 (N): C 179.225 179.225 178.342 0.883 RESID 36 (N): CA 56.845 56.845 55.932 0.913 RESID 36 (N): CB 38.724 38.724 38.766 -0.042 RESID 36 (N): H 8.156 8.156 8.241 -0.085 RESID 37 (D): N 123.289 123.289 120.410 2.879 RESID 37 (D): HA 4.291 4.291 4.445 -0.154 RESID 37 (D): C 176.917 176.917 177.864 -0.947 RESID 37 (D): CA 56.791 56.791 56.540 0.251 RESID 37 (D): CB 41.927 41.927 41.046 0.881 RESID 37 (D): H 8.854 8.854 8.691 0.163 RESID 38 (N): N 117.154 117.154 116.321 0.833 RESID 38 (N): HA 4.528 4.528 4.662 -0.134 RESID 38 (N): C 173.809 173.809 175.679 -1.870 RESID 38 (N): CA 53.604 53.604 52.647 0.957 RESID 38 (N): H 7.302 7.302 8.011 -0.709 RESID 39 (G): N 109.931 109.931 107.405 2.526 RESID 39 (G): C 177.482 177.482 173.252 4.230 RESID 39 (G): CA 46.647 46.647 45.406 1.241 RESID 39 (G): H 7.716 7.716 7.630 0.086 RESID 40 (V): N 122.793 122.793 118.584 4.209 RESID 40 (V): HA 4.099 4.099 4.408 -0.309 RESID 40 (V): C 173.752 173.752 173.811 -0.059 RESID 40 (V): CA 61.738 61.738 60.352 1.386 RESID 40 (V): CB 32.918 32.918 34.086 -1.168 RESID 40 (V): H 8.027 8.027 7.997 0.030 RESID 41 (D): N 129.935 129.935 123.179 6.756 RESID 41 (D): HA 4.825 4.825 4.951 -0.126 RESID 41 (D): C 174.270 174.270 174.741 -0.471 RESID 41 (D): CA 52.473 52.473 53.221 -0.748 RESID 41 (D): CB 42.513 42.513 44.685 -2.172 RESID 41 (D): H 8.588 8.588 8.421 0.167 RESID 42 (G): N 109.126 109.126 107.834 1.292 RESID 42 (G): C 171.778 171.778 172.800 -1.022 RESID 42 (G): CA 45.243 45.243 45.120 0.123 RESID 42 (G): H 7.672 7.672 8.139 -0.467 RESID 43 (E): N 122.448 122.448 120.943 1.505 RESID 43 (E): HA 4.628 4.628 4.692 -0.064 RESID 43 (E): C 176.874 176.874 176.058 0.816 RESID 43 (E): CA 55.350 55.350 55.173 0.176 RESID 43 (E): CB 31.207 31.207 31.342 -0.135 RESID 43 (E): H 8.089 8.089 8.309 -0.220 RESID 44 (W): N 130.232 130.232 125.416 4.816 RESID 44 (W): HA 5.313 5.313 5.037 0.276 RESID 44 (W): C 176.867 176.867 175.854 1.013 RESID 44 (W): CA 57.688 57.688 56.367 1.321 RESID 44 (W): CB 30.268 30.268 29.732 0.536 RESID 44 (W): H 9.284 9.284 8.642 0.642 RESID 45 (T): N 116.544 116.544 121.086 -4.542 RESID 45 (T): HA 4.626 4.626 4.678 -0.052 RESID 45 (T): C 172.518 172.518 172.449 0.069 RESID 45 (T): CA 60.392 60.392 61.381 -0.989 RESID 45 (T): CB 72.517 72.517 70.688 1.829 RESID 45 (T): H 9.192 9.192 8.320 0.872 RESID 46 (Y): N 122.420 122.420 123.596 -1.176 RESID 46 (Y): HA 4.375 4.375 4.255 0.120 RESID 46 (Y): C 173.077 173.077 174.060 -0.983 RESID 46 (Y): CA 56.663 56.663 54.870 1.793 RESID 46 (Y): CB 38.701 38.701 39.893 -1.192 RESID 46 (Y): H 8.512 8.512 8.209 0.303 RESID 47 (D): N 130.329 130.329 124.558 5.771 RESID 47 (D): HA 4.520 4.520 4.658 -0.138 RESID 47 (D): C 174.266 174.266 175.615 -1.349 RESID 47 (D): CA 51.864 51.864 53.857 -1.993 RESID 47 (D): CB 42.670 42.670 42.694 -0.024 RESID 47 (D): H 7.613 7.613 8.330 -0.717 RESID 48 (D): N 126.699 126.699 124.810 1.889 RESID 48 (D): HA 4.019 4.019 4.474 -0.455 RESID 48 (D): C 177.981 177.981 176.855 1.126 RESID 48 (D): CA 56.198 56.198 56.860 -0.662 RESID 48 (D): CB 41.614 41.614 41.182 0.432 RESID 48 (D): H 8.422 8.422 8.815 -0.393 RESID 49 (A): N 121.819 121.819 123.252 -1.433 RESID 49 (A): HA 4.021 4.021 4.124 -0.103 RESID 49 (A): C 179.522 179.522 178.714 0.808 RESID 49 (A): CA 54.829 54.829 54.652 0.177 RESID 49 (A): CB 18.168 18.168 18.078 0.090 RESID 49 (A): H 8.202 8.202 8.413 -0.211 RESID 50 (T): N 105.089 105.089 111.975 -6.886 RESID 50 (T): HA 4.318 4.318 4.247 0.071 RESID 50 (T): C 174.943 174.943 174.894 0.049 RESID 50 (T): CA 60.343 60.343 62.334 -1.991 RESID 50 (T): CB 69.532 69.532 68.792 0.740 RESID 50 (T): H 6.890 6.890 7.965 -1.075 RESID 51 (K): N 125.512 125.512 119.268 6.244 RESID 51 (K): HA 4.079 4.079 4.030 0.049 RESID 51 (K): C 174.733 174.733 174.789 -0.056 RESID 51 (K): CA 57.119 57.119 56.985 0.134 RESID 51 (K): CB 33.975 33.975 31.005 2.970 RESID 51 (K): H 7.764 7.764 7.889 -0.125 RESID 52 (T): N 112.742 112.742 108.642 4.100 RESID 52 (T): HA 5.437 5.437 4.830 0.607 RESID 52 (T): C 174.733 174.733 172.405 2.328 RESID 52 (T): CA 62.078 62.078 60.406 1.672 RESID 52 (T): CB 63.076 63.076 72.088 -9.012 RESID 52 (T): H 7.261 7.261 7.927 -0.666 RESID 53 (F): N 132.937 132.937 123.176 9.761 RESID 53 (F): HA 5.641 5.641 4.992 0.649 RESID 53 (F): C 174.377 174.377 173.389 0.988 RESID 53 (F): CA 56.995 56.995 57.065 -0.070 RESID 53 (F): CB 42.679 42.679 42.408 0.271 RESID 53 (F): H 10.363 10.363 8.414 1.949 RESID 54 (T): N 119.069 119.069 123.550 -4.481 RESID 54 (T): HA 5.140 5.140 5.041 0.099 RESID 54 (T): C 172.417 172.417 173.745 -1.328 RESID 54 (T): CA 61.408 61.408 61.110 0.298 RESID 54 (T): CB 65.839 65.839 71.149 -5.310 RESID 54 (T): H 9.011 9.011 8.428 0.583 RESID 55 (V): N 125.268 125.268 128.673 -3.405 RESID 55 (V): HA 4.382 4.382 3.902 0.480 RESID 55 (V): CA 57.834 57.834 61.377 -3.543 RESID 55 (V): CB 32.223 32.223 30.397 1.826 RESID 55 (V): H 8.122 8.122 8.763 -0.641 RESID 56 (T): N 125.548 125.548 123.593 1.955 RESID 56 (T): C 173.901 173.901 173.403 0.498 RESID 56 (T): CA 61.272 61.272 61.205 0.068 RESID 56 (T): H 8.306 8.306 7.894 0.412 N HA C CA CB H RESID 3 (T): 1.500 0.051 0.266 0.020 3.316 -0.102 RESID 4 (Y): 1.056 0.537 -1.001 -1.065 1.953 0.092 RESID 5 (K): 1.949 0.129 -1.810 -0.150 -5.333 0.310 RESID 6 (L): 1.228 -0.105 -0.464 -0.559 ----- 0.160 RESID 7 (I): -0.073 -0.480 0.115 0.604 -2.297 -0.144 RESID 8 (L): 0.953 -0.022 -0.498 0.274 -0.954 -0.097 RESID 9 (N): 5.256 0.332 1.542 -1.646 -2.845 0.375 RESID 10 (G): 1.102 ----- -1.011 1.085 ----- -0.270 RESID 11 (K): 2.280 -0.168 2.728 0.841 0.130 0.807 RESID 12 (T): -1.985 -0.004 0.331 -1.079 0.018 0.750 RESID 13 (L): 8.504 -0.537 -1.220 1.868 -1.567 -0.337 RESID 14 (K): 6.674 -0.078 0.532 -1.024 -1.359 -0.134 RESID 15 (G): 3.950 ----- -1.134 -0.384 ----- 0.285 RESID 16 (E): -1.311 0.469 -0.123 -1.023 0.710 -0.201 RESID 17 (T): -0.106 -0.255 -1.159 0.179 -1.947 -0.317 RESID 18 (T): -0.248 0.251 0.027 -0.924 1.504 -0.531 RESID 19 (T): -2.859 -0.154 -1.775 0.425 -1.012 0.004 RESID 20 (E): 2.324 0.084 0.649 -0.483 -0.675 -0.668 RESID 21 (A): 0.457 0.051 1.118 -0.745 1.567 0.344 RESID 22 (V): -1.288 0.004 -0.320 -0.655 -0.145 0.110 RESID 23 (D): -0.637 -0.296 -1.090 -1.140 -0.902 -0.525 RESID 24 (A): -2.889 -0.072 0.775 -0.722 -1.523 -0.440 RESID 25 (A): 2.128 -0.069 1.241 -0.540 -0.308 -0.441 RESID 26 (T): 3.483 0.042 -0.272 0.640 -1.462 0.651 RESID 27 (A): 1.055 -0.715 -1.692 -0.378 -0.426 -0.192 RESID 28 (E): -0.439 -1.394 -1.682 -0.216 3.032 -0.007 RESID 29 (K): 0.856 -0.256 0.495 0.494 -0.111 -1.167 RESID 30 (V): 3.193 -0.103 1.241 0.479 -0.175 -0.035 RESID 31 (F): 4.215 ----- 0.550 -4.917 ----- 0.672 RESID 32 (K): 4.451 0.265 0.766 -0.517 -0.214 0.665 RESID 33 (Q): 3.619 -0.021 -1.371 -0.545 -0.741 -0.337 RESID 34 (Y): 2.193 0.077 1.639 0.842 0.769 0.185 RESID 35 (A): 4.077 0.291 -5.221 1.062 -0.436 0.619 RESID 36 (N): 1.854 -0.274 0.883 0.913 -0.042 -0.085 RESID 37 (D): 2.879 -0.154 -0.947 0.251 0.881 0.163 RESID 38 (N): 0.833 -0.134 -1.870 0.957 ----- -0.709 RESID 39 (G): 2.526 ----- 4.230 1.241 ----- 0.086 RESID 40 (V): 4.209 -0.309 -0.059 1.386 -1.168 0.030 RESID 41 (D): 6.756 -0.126 -0.471 -0.748 -2.172 0.167 RESID 42 (G): 1.292 ----- -1.022 0.123 ----- -0.467 RESID 43 (E): 1.505 -0.064 0.816 0.176 -0.135 -0.220 RESID 44 (W): 4.816 0.276 1.013 1.321 0.536 0.642 RESID 45 (T): -4.542 -0.052 0.069 -0.989 1.829 0.872 RESID 46 (Y): -1.176 0.120 -0.983 1.793 -1.192 0.303 RESID 47 (D): 5.771 -0.138 -1.349 -1.993 -0.024 -0.717 RESID 48 (D): 1.889 -0.455 1.126 -0.662 0.432 -0.393 RESID 49 (A): -1.433 -0.103 0.808 0.177 0.090 -0.211 RESID 50 (T): -6.886 0.071 0.049 -1.991 0.740 -1.075 RESID 51 (K): 6.244 0.049 -0.056 0.134 2.970 -0.125 RESID 52 (T): 4.100 0.607 2.328 1.672 -9.012 -0.666 RESID 53 (F): 9.761 0.649 0.988 -0.070 0.271 1.949 RESID 54 (T): -4.481 0.099 -1.328 0.298 -5.310 0.583 RESID 55 (V): -3.405 0.480 ----- -3.543 1.826 -0.641 RESID 56 (T): 1.955 ----- 0.498 0.068 ----- 0.412 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 55 Average Difference: -1.660 +/- 3.233 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 58 Average Difference: 0.032 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.552 ppm Count: 54 Average Difference: -0.030 +/- 1.567 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 55 Average Difference: 0.188 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 2.201 ppm Count: 46 Average Difference: 0.455 +/- 2.177 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 55 Average Difference: 0.006 +/- 0.544 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 110.405 3.345 RESID 2 (G): C 176.605 176.605 173.615 2.990 RESID 2 (G): CA 44.589 44.589 45.397 -0.807 RESID 2 (G): H 8.454 8.454 8.641 -0.187 RESID 3 (T): N 118.182 118.182 121.290 -3.108 RESID 3 (T): HA 4.594 4.594 4.526 0.068 RESID 3 (T): C 173.943 173.943 173.657 0.286 RESID 3 (T): CA 62.633 62.633 62.585 0.048 RESID 3 (T): CB 72.413 72.413 69.471 2.942 RESID 3 (T): H 8.076 8.076 7.993 0.083 RESID 4 (Y): N 128.256 128.256 127.970 0.286 RESID 4 (Y): HA 5.271 5.271 4.630 0.641 RESID 4 (Y): C 174.213 174.213 175.245 -1.032 RESID 4 (Y): CA 56.625 56.625 57.951 -1.326 RESID 4 (Y): CB 42.657 42.657 39.182 3.474 RESID 4 (Y): H 9.273 9.273 8.735 0.538 RESID 5 (K): N 124.678 124.678 125.369 -0.691 RESID 5 (K): HA 5.169 5.169 4.549 0.620 RESID 5 (K): C 172.616 172.616 175.149 -2.533 RESID 5 (K): CA 54.875 54.875 56.665 -1.790 RESID 5 (K): CB 28.908 28.908 33.169 -4.261 RESID 5 (K): H 9.075 9.075 8.550 0.525 RESID 6 (L): N 128.375 128.375 127.206 1.169 RESID 6 (L): HA 4.839 4.839 4.974 -0.135 RESID 6 (L): C 174.425 174.425 175.008 -0.583 RESID 6 (L): CA 52.459 52.459 53.133 -0.674 RESID 6 (L): H 8.541 8.541 8.679 -0.138 RESID 7 (I): N 128.123 128.123 128.406 -0.283 RESID 7 (I): HA 4.221 4.221 4.471 -0.250 RESID 7 (I): C 174.566 174.566 173.912 0.654 RESID 7 (I): CA 60.226 60.226 60.251 -0.024 RESID 7 (I): CB 37.977 37.977 39.227 -1.250 RESID 7 (I): H 9.020 9.020 8.673 0.347 RESID 8 (L): N 127.628 127.628 129.404 -1.776 RESID 8 (L): HA 4.383 4.383 4.403 -0.020 RESID 8 (L): C 174.640 174.640 174.449 0.191 RESID 8 (L): CA 54.428 54.428 54.094 0.334 RESID 8 (L): CB 42.014 42.014 43.620 -1.605 RESID 8 (L): H 8.640 8.640 8.963 -0.323 RESID 9 (N): N 128.380 128.380 125.462 2.918 RESID 9 (N): HA 5.214 5.214 4.925 0.289 RESID 9 (N): C 175.683 175.683 174.427 1.256 RESID 9 (N): CA 50.778 50.778 51.895 -1.117 RESID 9 (N): CB 37.691 37.691 40.547 -2.856 RESID 9 (N): H 8.830 8.830 8.921 -0.091 RESID 10 (G): N 111.563 111.563 110.589 0.974 RESID 10 (G): C 173.311 173.311 174.209 -0.898 RESID 10 (G): CA 44.735 44.735 44.224 0.512 RESID 10 (G): H 7.831 7.831 8.218 -0.387 RESID 11 (K): N 122.942 122.942 118.391 4.551 RESID 11 (K): HA 3.990 3.990 4.366 -0.376 RESID 11 (K): C 178.822 178.822 176.932 1.890 RESID 11 (K): CA 58.885 58.885 57.757 1.128 RESID 11 (K): CB 32.330 32.330 32.672 -0.342 RESID 11 (K): H 9.419 9.419 8.632 0.787 RESID 12 (T): N 110.192 110.192 112.242 -2.050 RESID 12 (T): HA 4.312 4.312 4.353 -0.041 RESID 12 (T): C 173.575 173.575 173.425 0.150 RESID 12 (T): CA 61.517 61.517 62.661 -1.144 RESID 12 (T): CB 69.598 69.598 69.700 -0.102 RESID 12 (T): H 8.743 8.743 8.125 0.618 RESID 13 (L): N 127.300 127.300 119.024 8.276 RESID 13 (L): HA 4.401 4.401 4.918 -0.517 RESID 13 (L): C 173.148 173.148 174.381 -1.233 RESID 13 (L): CA 54.953 54.953 53.167 1.786 RESID 13 (L): CB 43.166 43.166 44.391 -1.225 RESID 13 (L): H 7.273 7.273 7.627 -0.354 RESID 14 (K): N 125.544 125.544 118.717 6.827 RESID 14 (K): HA 5.097 5.097 5.143 -0.046 RESID 14 (K): C 176.255 176.255 175.657 0.598 RESID 14 (K): CA 53.661 53.661 54.729 -1.068 RESID 14 (K): CB 34.743 34.743 36.239 -1.496 RESID 14 (K): H 8.062 8.062 8.158 -0.096 RESID 15 (G): N 111.144 111.144 107.200 3.944 RESID 15 (G): C 171.151 171.151 172.003 -0.852 RESID 15 (G): CA 45.006 45.006 45.237 -0.231 RESID 15 (G): H 8.349 8.349 8.588 -0.239 RESID 16 (E): N 120.581 120.581 122.545 -1.964 RESID 16 (E): HA 5.546 5.546 5.427 0.119 RESID 16 (E): C 175.034 175.034 175.197 -0.163 RESID 16 (E): CA 54.528 54.528 54.935 -0.407 RESID 16 (E): CB 33.817 33.817 32.803 1.014 RESID 16 (E): H 8.346 8.346 8.624 -0.278 RESID 17 (T): N 117.658 117.658 118.338 -0.680 RESID 17 (T): HA 4.622 4.622 4.774 -0.152 RESID 17 (T): C 171.834 171.834 172.744 -0.910 RESID 17 (T): CA 60.610 60.610 60.489 0.121 RESID 17 (T): CB 69.030 69.030 71.133 -2.103 RESID 17 (T): H 8.636 8.636 8.763 -0.127 RESID 18 (T): N 113.707 113.707 112.548 1.159 RESID 18 (T): HA 5.794 5.794 5.257 0.537 RESID 18 (T): C 173.871 173.871 173.896 -0.025 RESID 18 (T): CA 59.750 59.750 61.445 -1.695 RESID 18 (T): CB 73.077 73.077 71.659 1.418 RESID 18 (T): H 7.970 7.970 8.487 -0.517 RESID 19 (T): N 116.670 116.670 119.041 -2.371 RESID 19 (T): HA 4.606 4.606 4.761 -0.155 RESID 19 (T): C 171.009 171.009 172.727 -1.718 RESID 19 (T): CA 62.179 62.179 61.592 0.587 RESID 19 (T): CB 70.463 70.463 70.975 -0.512 RESID 19 (T): H 9.018 9.018 8.521 0.497 RESID 20 (E): N 126.491 126.491 124.286 2.205 RESID 20 (E): HA 5.528 5.528 5.294 0.234 RESID 20 (E): C 176.205 176.205 175.243 0.962 RESID 20 (E): CA 54.574 54.574 54.939 -0.365 RESID 20 (E): CB 30.757 30.757 31.636 -0.879 RESID 20 (E): H 7.922 7.922 8.570 -0.648 RESID 21 (A): N 126.835 126.835 125.307 1.528 RESID 21 (A): HA 4.740 4.740 4.583 0.157 RESID 21 (A): C 177.223 177.223 176.339 0.884 RESID 21 (A): CA 50.945 50.945 51.548 -0.603 RESID 21 (A): CB 23.578 23.578 20.811 2.767 RESID 21 (A): H 9.183 9.183 8.287 0.896 RESID 22 (V): N 117.316 117.316 118.593 -1.277 RESID 22 (V): HA 4.137 4.137 3.950 0.187 RESID 22 (V): C 174.432 174.432 175.109 -0.677 RESID 22 (V): CA 63.321 63.321 64.634 -1.313 RESID 22 (V): CB 32.120 32.120 32.260 -0.140 RESID 22 (V): H 8.519 8.519 8.501 0.018 RESID 23 (D): N 116.395 116.395 114.691 1.704 RESID 23 (D): HA 4.580 4.580 4.987 -0.407 RESID 23 (D): C 174.391 174.391 175.693 -1.302 RESID 23 (D): CA 52.345 52.345 53.426 -1.081 RESID 23 (D): CB 42.149 42.149 42.664 -0.515 RESID 23 (D): H 7.191 7.191 7.811 -0.620 RESID 24 (A): N 123.019 123.019 123.042 -0.023 RESID 24 (A): HA 3.349 3.349 3.250 0.099 RESID 24 (A): C 179.001 179.001 178.448 0.553 RESID 24 (A): CA 54.346 54.346 55.217 -0.871 RESID 24 (A): CB 17.327 17.327 18.308 -0.981 RESID 24 (A): H 8.315 8.315 8.641 -0.326 RESID 25 (A): N 122.203 122.203 120.529 1.674 RESID 25 (A): HA 3.891 3.891 3.966 -0.075 RESID 25 (A): C 180.736 180.736 179.673 1.063 RESID 25 (A): CA 54.646 54.646 55.013 -0.367 RESID 25 (A): CB 17.623 17.623 17.709 -0.086 RESID 25 (A): H 7.982 7.982 8.303 -0.321 RESID 26 (T): N 118.231 118.231 114.564 3.667 RESID 26 (T): HA 3.973 3.973 4.006 -0.033 RESID 26 (T): C 175.969 175.969 176.298 -0.329 RESID 26 (T): CA 66.690 66.690 66.229 0.461 RESID 26 (T): CB 66.977 66.977 68.541 -1.564 RESID 26 (T): H 8.258 8.258 7.811 0.447 RESID 27 (A): N 125.522 125.522 124.602 0.920 RESID 27 (A): HA 3.008 3.008 4.138 -1.130 RESID 27 (A): C 176.928 176.928 179.316 -2.388 RESID 27 (A): CA 54.544 54.544 55.131 -0.587 RESID 27 (A): CB 17.299 17.299 18.097 -0.798 RESID 27 (A): H 6.992 6.992 7.372 -0.380 RESID 28 (E): N 118.584 118.584 118.892 -0.308 RESID 28 (E): HA 2.575 2.575 3.680 -1.105 RESID 28 (E): C 177.127 177.127 178.845 -1.718 RESID 28 (E): CA 59.522 59.522 59.509 0.013 RESID 28 (E): CB 32.612 32.612 29.549 3.063 RESID 28 (E): H 8.284 8.284 8.574 -0.290 RESID 29 (K): N 118.504 118.504 118.179 0.325 RESID 29 (K): HA 3.654 3.654 3.872 -0.218 RESID 29 (K): C 179.844 179.844 179.732 0.112 RESID 29 (K): CA 59.589 59.589 58.989 0.600 RESID 29 (K): CB 32.200 32.200 32.503 -0.303 RESID 29 (K): H 6.861 6.861 8.039 -1.178 RESID 30 (V): N 122.501 122.501 120.897 1.604 RESID 30 (V): HA 3.550 3.550 3.610 -0.060 RESID 30 (V): C 179.643 179.643 178.368 1.275 RESID 30 (V): CA 65.870 65.870 66.071 -0.201 RESID 30 (V): CB 31.729 31.729 31.800 -0.071 RESID 30 (V): H 7.203 7.203 7.744 -0.541 RESID 31 (F): N 122.601 122.601 117.023 5.578 RESID 31 (F): C 178.161 178.161 177.161 1.000 RESID 31 (F): CA 55.903 55.903 59.165 -3.262 RESID 31 (F): H 8.398 8.398 8.615 -0.217 RESID 32 (K): N 124.739 124.739 120.910 3.829 RESID 32 (K): HA 4.085 4.085 3.981 0.104 RESID 32 (K): C 179.432 179.432 178.515 0.917 RESID 32 (K): CA 59.714 59.714 60.209 -0.495 RESID 32 (K): CB 31.660 31.660 31.956 -0.296 RESID 32 (K): H 9.078 9.078 7.751 1.327 RESID 33 (Q): N 121.561 121.561 118.069 3.492 RESID 33 (Q): HA 3.986 3.986 4.003 -0.017 RESID 33 (Q): C 176.867 176.867 178.372 -1.505 RESID 33 (Q): CA 58.531 58.531 58.971 -0.440 RESID 33 (Q): CB 27.914 27.914 28.649 -0.735 RESID 33 (Q): H 7.325 7.325 7.736 -0.411 RESID 34 (Y): N 122.729 122.729 120.507 2.222 RESID 34 (Y): HA 4.206 4.206 4.180 0.026 RESID 34 (Y): C 178.875 178.875 177.208 1.667 RESID 34 (Y): CA 61.673 61.673 60.847 0.826 RESID 34 (Y): CB 38.779 38.779 38.206 0.573 RESID 34 (Y): H 8.165 8.165 8.118 0.047 RESID 35 (A): N 124.565 124.565 120.947 3.618 RESID 35 (A): HA 3.754 3.754 3.422 0.332 RESID 35 (A): C 174.251 174.251 179.629 -5.378 RESID 35 (A): CA 56.260 56.260 55.076 1.184 RESID 35 (A): CB 17.622 17.622 18.178 -0.556 RESID 35 (A): H 9.126 9.126 8.800 0.326 RESID 36 (N): N 119.406 119.406 116.119 3.287 RESID 36 (N): HA 4.370 4.370 4.583 -0.213 RESID 36 (N): C 179.225 179.225 177.109 2.116 RESID 36 (N): CA 56.845 56.845 55.398 1.448 RESID 36 (N): CB 38.724 38.724 38.830 -0.106 RESID 36 (N): H 8.156 8.156 8.470 -0.314 RESID 37 (D): N 123.289 123.289 118.714 4.575 RESID 37 (D): HA 4.291 4.291 4.480 -0.189 RESID 37 (D): C 176.917 176.917 177.792 -0.875 RESID 37 (D): CA 56.791 56.791 55.927 0.864 RESID 37 (D): CB 41.927 41.927 41.185 0.742 RESID 37 (D): H 8.854 8.854 8.161 0.693 RESID 38 (N): N 117.154 117.154 116.336 0.818 RESID 38 (N): HA 4.528 4.528 4.740 -0.212 RESID 38 (N): C 173.809 173.809 175.415 -1.606 RESID 38 (N): CA 53.604 53.604 51.824 1.780 RESID 38 (N): H 7.302 7.302 7.579 -0.277 RESID 39 (G): N 109.931 109.931 108.096 1.835 RESID 39 (G): C 177.482 177.482 173.475 4.007 RESID 39 (G): CA 46.647 46.647 45.589 1.058 RESID 39 (G): H 7.716 7.716 7.541 0.175 RESID 40 (V): N 122.793 122.793 119.383 3.410 RESID 40 (V): HA 4.099 4.099 4.717 -0.618 RESID 40 (V): C 173.752 173.752 174.332 -0.580 RESID 40 (V): CA 61.738 61.738 60.855 0.883 RESID 40 (V): CB 32.918 32.918 34.122 -1.204 RESID 40 (V): H 8.027 8.027 7.765 0.262 RESID 41 (D): N 129.935 129.935 127.859 2.076 RESID 41 (D): HA 4.825 4.825 4.887 -0.062 RESID 41 (D): C 174.270 174.270 175.188 -0.918 RESID 41 (D): CA 52.473 52.473 53.766 -1.293 RESID 41 (D): CB 42.513 42.513 42.934 -0.421 RESID 41 (D): H 8.588 8.588 8.349 0.239 RESID 42 (G): N 109.126 109.126 110.249 -1.123 RESID 42 (G): C 171.778 171.778 173.341 -1.563 RESID 42 (G): CA 45.243 45.243 43.852 1.391 RESID 42 (G): H 7.672 7.672 7.882 -0.210 RESID 43 (E): N 122.448 122.448 121.554 0.894 RESID 43 (E): HA 4.628 4.628 4.529 0.099 RESID 43 (E): C 176.874 176.874 176.386 0.488 RESID 43 (E): CA 55.350 55.350 55.330 0.020 RESID 43 (E): CB 31.207 31.207 30.610 0.598 RESID 43 (E): H 8.089 8.089 8.272 -0.183 RESID 44 (W): N 130.232 130.232 128.201 2.031 RESID 44 (W): HA 5.313 5.313 5.175 0.138 RESID 44 (W): C 176.867 176.867 176.583 0.284 RESID 44 (W): CA 57.688 57.688 56.670 1.018 RESID 44 (W): CB 30.268 30.268 29.476 0.792 RESID 44 (W): H 9.284 9.284 8.961 0.323 RESID 45 (T): N 116.544 116.544 121.203 -4.659 RESID 45 (T): HA 4.626 4.626 4.815 -0.189 RESID 45 (T): C 172.518 172.518 173.439 -0.921 RESID 45 (T): CA 60.392 60.392 61.506 -1.114 RESID 45 (T): CB 72.517 72.517 70.702 1.815 RESID 45 (T): H 9.192 9.192 8.952 0.240 RESID 46 (Y): N 122.420 122.420 124.862 -2.442 RESID 46 (Y): HA 4.375 4.375 4.687 -0.312 RESID 46 (Y): C 173.077 173.077 174.609 -1.532 RESID 46 (Y): CA 56.663 56.663 55.218 1.445 RESID 46 (Y): CB 38.701 38.701 38.786 -0.085 RESID 46 (Y): H 8.512 8.512 8.256 0.256 RESID 47 (D): N 130.329 130.329 123.553 6.776 RESID 47 (D): HA 4.520 4.520 4.857 -0.337 RESID 47 (D): C 174.266 174.266 175.784 -1.518 RESID 47 (D): CA 51.864 51.864 52.857 -0.993 RESID 47 (D): CB 42.670 42.670 42.454 0.216 RESID 47 (D): H 7.613 7.613 8.688 -1.075 RESID 48 (D): N 126.699 126.699 126.757 -0.058 RESID 48 (D): HA 4.019 4.019 4.498 -0.479 RESID 48 (D): C 177.981 177.981 176.739 1.242 RESID 48 (D): CA 56.198 56.198 56.472 -0.274 RESID 48 (D): CB 41.614 41.614 41.085 0.529 RESID 48 (D): H 8.422 8.422 8.813 -0.391 RESID 49 (A): N 121.819 121.819 121.540 0.279 RESID 49 (A): HA 4.021 4.021 4.230 -0.209 RESID 49 (A): C 179.522 179.522 179.237 0.285 RESID 49 (A): CA 54.829 54.829 54.387 0.442 RESID 49 (A): CB 18.168 18.168 18.515 -0.347 RESID 49 (A): H 8.202 8.202 7.767 0.435 RESID 50 (T): N 105.089 105.089 112.014 -6.925 RESID 50 (T): HA 4.318 4.318 4.290 0.028 RESID 50 (T): C 174.943 174.943 174.614 0.329 RESID 50 (T): CA 60.343 60.343 63.535 -3.192 RESID 50 (T): CB 69.532 69.532 69.509 0.023 RESID 50 (T): H 6.890 6.890 8.486 -1.596 RESID 51 (K): N 125.512 125.512 119.845 5.667 RESID 51 (K): HA 4.079 4.079 3.925 0.154 RESID 51 (K): C 174.733 174.733 174.809 -0.076 RESID 51 (K): CA 57.119 57.119 57.309 -0.191 RESID 51 (K): CB 33.975 33.975 30.689 3.286 RESID 51 (K): H 7.764 7.764 7.918 -0.154 RESID 52 (T): N 112.742 112.742 110.201 2.541 RESID 52 (T): HA 5.437 5.437 4.920 0.517 RESID 52 (T): C 174.733 174.733 172.673 2.060 RESID 52 (T): CA 62.078 62.078 60.616 1.462 RESID 52 (T): CB 63.076 63.076 72.403 -9.328 RESID 52 (T): H 7.261 7.261 8.193 -0.931 RESID 53 (F): N 132.937 132.937 123.069 9.868 RESID 53 (F): HA 5.641 5.641 5.285 0.356 RESID 53 (F): C 174.377 174.377 173.692 0.685 RESID 53 (F): CA 56.995 56.995 56.349 0.646 RESID 53 (F): CB 42.679 42.679 42.185 0.494 RESID 53 (F): H 10.363 10.363 8.997 1.366 RESID 54 (T): N 119.069 119.069 123.395 -4.326 RESID 54 (T): HA 5.140 5.140 5.085 0.055 RESID 54 (T): C 172.417 172.417 173.344 -0.927 RESID 54 (T): CA 61.408 61.408 61.372 0.036 RESID 54 (T): CB 65.839 65.839 70.522 -4.683 RESID 54 (T): H 9.011 9.011 8.573 0.438 RESID 55 (V): N 125.268 125.268 127.580 -2.312 RESID 55 (V): HA 4.382 4.382 4.249 0.133 RESID 55 (V): CA 57.834 57.834 60.401 -2.567 RESID 55 (V): CB 32.223 32.223 30.409 1.814 RESID 55 (V): H 8.122 8.122 8.865 -0.743 RESID 56 (T): N 125.548 125.548 124.811 0.737 RESID 56 (T): C 173.901 173.901 173.603 0.298 RESID 56 (T): CA 61.272 61.272 61.874 -0.602 RESID 56 (T): H 8.306 8.306 8.635 -0.329 N HA C CA CB H RESID 3 (T): -3.108 0.068 0.286 0.048 2.942 0.083 RESID 4 (Y): 0.286 0.641 -1.032 -1.326 3.474 0.538 RESID 5 (K): -0.691 0.620 -2.533 -1.790 -4.261 0.525 RESID 6 (L): 1.169 -0.135 -0.583 -0.674 ----- -0.138 RESID 7 (I): -0.283 -0.250 0.654 -0.024 -1.250 0.347 RESID 8 (L): -1.776 -0.020 0.191 0.334 -1.605 -0.323 RESID 9 (N): 2.918 0.289 1.256 -1.117 -2.856 -0.091 RESID 10 (G): 0.974 ----- -0.898 0.512 ----- -0.387 RESID 11 (K): 4.551 -0.376 1.890 1.128 -0.342 0.787 RESID 12 (T): -2.050 -0.041 0.150 -1.144 -0.102 0.618 RESID 13 (L): 8.276 -0.517 -1.233 1.786 -1.225 -0.354 RESID 14 (K): 6.827 -0.046 0.598 -1.068 -1.496 -0.096 RESID 15 (G): 3.944 ----- -0.852 -0.231 ----- -0.239 RESID 16 (E): -1.964 0.119 -0.163 -0.407 1.014 -0.278 RESID 17 (T): -0.680 -0.152 -0.910 0.121 -2.103 -0.127 RESID 18 (T): 1.159 0.537 -0.025 -1.695 1.418 -0.517 RESID 19 (T): -2.371 -0.155 -1.718 0.587 -0.512 0.497 RESID 20 (E): 2.205 0.234 0.962 -0.365 -0.879 -0.648 RESID 21 (A): 1.528 0.157 0.884 -0.603 2.767 0.896 RESID 22 (V): -1.277 0.187 -0.677 -1.313 -0.140 0.018 RESID 23 (D): 1.704 -0.407 -1.302 -1.081 -0.515 -0.620 RESID 24 (A): -0.023 0.099 0.553 -0.871 -0.981 -0.326 RESID 25 (A): 1.674 -0.075 1.063 -0.367 -0.086 -0.321 RESID 26 (T): 3.667 -0.033 -0.329 0.461 -1.564 0.447 RESID 27 (A): 0.920 -1.130 -2.388 -0.587 -0.798 -0.380 RESID 28 (E): -0.308 -1.105 -1.718 0.013 3.063 -0.290 RESID 29 (K): 0.325 -0.218 0.112 0.600 -0.303 -1.178 RESID 30 (V): 1.604 -0.060 1.275 -0.201 -0.071 -0.541 RESID 31 (F): 5.578 ----- 1.000 -3.262 ----- -0.217 RESID 32 (K): 3.829 0.104 0.917 -0.495 -0.296 1.327 RESID 33 (Q): 3.492 -0.017 -1.505 -0.440 -0.735 -0.411 RESID 34 (Y): 2.222 0.026 1.667 0.826 0.573 0.047 RESID 35 (A): 3.618 0.332 -5.378 1.184 -0.556 0.326 RESID 36 (N): 3.287 -0.213 2.116 1.448 -0.106 -0.314 RESID 37 (D): 4.575 -0.189 -0.875 0.864 0.742 0.693 RESID 38 (N): 0.818 -0.212 -1.606 1.780 ----- -0.277 RESID 39 (G): 1.835 ----- 4.007 1.058 ----- 0.175 RESID 40 (V): 3.410 -0.618 -0.580 0.883 -1.204 0.262 RESID 41 (D): 2.076 -0.062 -0.918 -1.293 -0.421 0.239 RESID 42 (G): -1.123 ----- -1.563 1.391 ----- -0.210 RESID 43 (E): 0.894 0.099 0.488 0.020 0.598 -0.183 RESID 44 (W): 2.031 0.138 0.284 1.018 0.792 0.323 RESID 45 (T): -4.659 -0.189 -0.921 -1.114 1.815 0.240 RESID 46 (Y): -2.442 -0.312 -1.532 1.445 -0.085 0.256 RESID 47 (D): 6.776 -0.337 -1.518 -0.993 0.216 -1.075 RESID 48 (D): -0.058 -0.479 1.242 -0.274 0.529 -0.391 RESID 49 (A): 0.279 -0.209 0.285 0.442 -0.347 0.435 RESID 50 (T): -6.925 0.028 0.329 -3.192 0.023 -1.596 RESID 51 (K): 5.667 0.154 -0.076 -0.191 3.286 -0.154 RESID 52 (T): 2.541 0.517 2.060 1.462 -9.328 -0.931 RESID 53 (F): 9.868 0.356 0.685 0.646 0.494 1.366 RESID 54 (T): -4.326 0.055 -0.927 0.036 -4.683 0.438 RESID 55 (V): -2.312 0.133 ----- -2.567 1.814 -0.743 RESID 56 (T): 0.737 ----- 0.298 -0.602 ----- -0.329 DATA CS_STAT_INFO N RMS: 3.438 ppm Count: 55 Average Difference: -1.350 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 58 Average Difference: 0.050 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.503 ppm Count: 54 Average Difference: 0.102 +/- 1.513 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 55 Average Difference: 0.182 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 2.169 ppm Count: 46 Average Difference: 0.289 +/- 2.174 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 55 Average Difference: 0.054 +/- 0.568 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 107.632 6.118 RESID 2 (G): C 176.605 176.605 172.161 4.444 RESID 2 (G): CA 44.589 44.589 45.000 -0.411 RESID 2 (G): H 8.454 8.454 8.770 -0.316 RESID 3 (T): N 118.182 118.182 117.560 0.622 RESID 3 (T): HA 4.594 4.594 4.534 0.060 RESID 3 (T): C 173.943 173.943 173.878 0.065 RESID 3 (T): CA 62.633 62.633 61.983 0.650 RESID 3 (T): CB 72.413 72.413 69.271 3.142 RESID 3 (T): H 8.076 8.076 8.251 -0.175 RESID 4 (Y): N 128.256 128.256 127.957 0.299 RESID 4 (Y): HA 5.271 5.271 4.674 0.597 RESID 4 (Y): C 174.213 174.213 175.091 -0.878 RESID 4 (Y): CA 56.625 56.625 57.782 -1.157 RESID 4 (Y): CB 42.657 42.657 38.426 4.231 RESID 4 (Y): H 9.273 9.273 8.786 0.487 RESID 5 (K): N 124.678 124.678 126.753 -2.075 RESID 5 (K): HA 5.169 5.169 4.616 0.553 RESID 5 (K): C 172.616 172.616 174.880 -2.264 RESID 5 (K): CA 54.875 54.875 55.988 -1.113 RESID 5 (K): CB 28.908 28.908 33.050 -4.142 RESID 5 (K): H 9.075 9.075 8.176 0.899 RESID 6 (L): N 128.375 128.375 127.823 0.552 RESID 6 (L): HA 4.839 4.839 4.942 -0.103 RESID 6 (L): C 174.425 174.425 175.477 -1.052 RESID 6 (L): CA 52.459 52.459 53.800 -1.341 RESID 6 (L): H 8.541 8.541 8.385 0.156 RESID 7 (I): N 128.123 128.123 126.267 1.856 RESID 7 (I): HA 4.221 4.221 4.677 -0.456 RESID 7 (I): C 174.566 174.566 174.273 0.293 RESID 7 (I): CA 60.226 60.226 60.002 0.224 RESID 7 (I): CB 37.977 37.977 40.705 -2.728 RESID 7 (I): H 9.020 9.020 9.259 -0.239 RESID 8 (L): N 127.628 127.628 128.581 -0.953 RESID 8 (L): HA 4.383 4.383 4.343 0.040 RESID 8 (L): C 174.640 174.640 174.981 -0.341 RESID 8 (L): CA 54.428 54.428 54.145 0.283 RESID 8 (L): CB 42.014 42.014 42.319 -0.305 RESID 8 (L): H 8.640 8.640 8.890 -0.250 RESID 9 (N): N 128.380 128.380 123.682 4.698 RESID 9 (N): HA 5.214 5.214 4.896 0.318 RESID 9 (N): C 175.683 175.683 174.463 1.220 RESID 9 (N): CA 50.778 50.778 51.950 -1.171 RESID 9 (N): CB 37.691 37.691 40.270 -2.579 RESID 9 (N): H 8.830 8.830 8.763 0.067 RESID 10 (G): N 111.563 111.563 109.754 1.809 RESID 10 (G): C 173.311 173.311 174.218 -0.907 RESID 10 (G): CA 44.735 44.735 44.160 0.575 RESID 10 (G): H 7.831 7.831 8.093 -0.262 RESID 11 (K): N 122.942 122.942 118.699 4.243 RESID 11 (K): HA 3.990 3.990 4.339 -0.349 RESID 11 (K): C 178.822 178.822 176.794 2.028 RESID 11 (K): CA 58.885 58.885 57.735 1.150 RESID 11 (K): CB 32.330 32.330 32.675 -0.345 RESID 11 (K): H 9.419 9.419 8.630 0.789 RESID 12 (T): N 110.192 110.192 112.125 -1.933 RESID 12 (T): HA 4.312 4.312 4.339 -0.027 RESID 12 (T): C 173.575 173.575 173.414 0.161 RESID 12 (T): CA 61.517 61.517 62.677 -1.160 RESID 12 (T): CB 69.598 69.598 69.722 -0.125 RESID 12 (T): H 8.743 8.743 8.128 0.615 RESID 13 (L): N 127.300 127.300 118.817 8.483 RESID 13 (L): HA 4.401 4.401 4.927 -0.526 RESID 13 (L): C 173.148 173.148 174.385 -1.237 RESID 13 (L): CA 54.953 54.953 53.142 1.811 RESID 13 (L): CB 43.166 43.166 44.324 -1.158 RESID 13 (L): H 7.273 7.273 7.638 -0.365 RESID 14 (K): N 125.544 125.544 118.731 6.813 RESID 14 (K): HA 5.097 5.097 5.107 -0.010 RESID 14 (K): C 176.255 176.255 175.246 1.009 RESID 14 (K): CA 53.661 53.661 54.921 -1.260 RESID 14 (K): CB 34.743 34.743 36.546 -1.803 RESID 14 (K): H 8.062 8.062 8.270 -0.208 RESID 15 (G): N 111.144 111.144 107.665 3.479 RESID 15 (G): C 171.151 171.151 171.788 -0.637 RESID 15 (G): CA 45.006 45.006 45.787 -0.781 RESID 15 (G): H 8.349 8.349 8.205 0.144 RESID 16 (E): N 120.581 120.581 122.105 -1.524 RESID 16 (E): HA 5.546 5.546 5.377 0.169 RESID 16 (E): C 175.034 175.034 175.197 -0.163 RESID 16 (E): CA 54.528 54.528 55.281 -0.753 RESID 16 (E): CB 33.817 33.817 32.212 1.605 RESID 16 (E): H 8.346 8.346 8.556 -0.210 RESID 17 (T): N 117.658 117.658 118.179 -0.521 RESID 17 (T): HA 4.622 4.622 4.671 -0.049 RESID 17 (T): C 171.834 171.834 172.554 -0.720 RESID 17 (T): CA 60.610 60.610 59.972 0.638 RESID 17 (T): CB 69.030 69.030 71.142 -2.112 RESID 17 (T): H 8.636 8.636 8.879 -0.243 RESID 18 (T): N 113.707 113.707 115.928 -2.221 RESID 18 (T): HA 5.794 5.794 4.872 0.922 RESID 18 (T): C 173.871 173.871 173.140 0.731 RESID 18 (T): CA 59.750 59.750 61.880 -2.130 RESID 18 (T): CB 73.077 73.077 70.093 2.984 RESID 18 (T): H 7.970 7.970 8.451 -0.481 RESID 19 (T): N 116.670 116.670 122.761 -6.091 RESID 19 (T): HA 4.606 4.606 4.765 -0.159 RESID 19 (T): C 171.009 171.009 172.673 -1.664 RESID 19 (T): CA 62.179 62.179 61.864 0.315 RESID 19 (T): CB 70.463 70.463 71.408 -0.945 RESID 19 (T): H 9.018 9.018 8.411 0.607 RESID 20 (E): N 126.491 126.491 125.131 1.360 RESID 20 (E): HA 5.528 5.528 5.114 0.414 RESID 20 (E): C 176.205 176.205 175.209 0.996 RESID 20 (E): CA 54.574 54.574 55.561 -0.987 RESID 20 (E): CB 30.757 30.757 30.991 -0.234 RESID 20 (E): H 7.922 7.922 8.617 -0.695 RESID 21 (A): N 126.835 126.835 126.729 0.106 RESID 21 (A): HA 4.740 4.740 4.744 -0.004 RESID 21 (A): C 177.223 177.223 175.635 1.588 RESID 21 (A): CA 50.945 50.945 51.077 -0.132 RESID 21 (A): CB 23.578 23.578 21.902 1.676 RESID 21 (A): H 9.183 9.183 9.116 0.067 RESID 22 (V): N 117.316 117.316 118.170 -0.854 RESID 22 (V): HA 4.137 4.137 4.127 0.010 RESID 22 (V): C 174.432 174.432 175.416 -0.984 RESID 22 (V): CA 63.321 63.321 64.555 -1.234 RESID 22 (V): CB 32.120 32.120 32.398 -0.278 RESID 22 (V): H 8.519 8.519 8.580 -0.061 RESID 23 (D): N 116.395 116.395 116.605 -0.210 RESID 23 (D): HA 4.580 4.580 4.957 -0.377 RESID 23 (D): C 174.391 174.391 175.303 -0.912 RESID 23 (D): CA 52.345 52.345 53.167 -0.822 RESID 23 (D): CB 42.149 42.149 44.146 -1.997 RESID 23 (D): H 7.191 7.191 7.439 -0.248 RESID 24 (A): N 123.019 123.019 123.268 -0.249 RESID 24 (A): HA 3.349 3.349 2.944 0.405 RESID 24 (A): C 179.001 179.001 178.363 0.638 RESID 24 (A): CA 54.346 54.346 55.109 -0.763 RESID 24 (A): CB 17.327 17.327 18.689 -1.362 RESID 24 (A): H 8.315 8.315 8.579 -0.264 RESID 25 (A): N 122.203 122.203 119.834 2.369 RESID 25 (A): HA 3.891 3.891 4.268 -0.377 RESID 25 (A): C 180.736 180.736 179.463 1.273 RESID 25 (A): CA 54.646 54.646 54.495 0.152 RESID 25 (A): CB 17.623 17.623 17.883 -0.260 RESID 25 (A): H 7.982 7.982 8.346 -0.364 RESID 26 (T): N 118.231 118.231 115.718 2.513 RESID 26 (T): HA 3.973 3.973 3.929 0.044 RESID 26 (T): C 175.969 175.969 176.202 -0.233 RESID 26 (T): CA 66.690 66.690 66.353 0.337 RESID 26 (T): CB 66.977 66.977 68.567 -1.590 RESID 26 (T): H 8.258 8.258 7.492 0.766 RESID 27 (A): N 125.522 125.522 124.429 1.093 RESID 27 (A): HA 3.008 3.008 3.934 -0.926 RESID 27 (A): C 176.928 176.928 179.041 -2.113 RESID 27 (A): CA 54.544 54.544 55.600 -1.056 RESID 27 (A): CB 17.299 17.299 18.100 -0.801 RESID 27 (A): H 6.992 6.992 7.438 -0.446 RESID 28 (E): N 118.584 118.584 118.326 0.258 RESID 28 (E): HA 2.575 2.575 3.547 -0.972 RESID 28 (E): C 177.127 177.127 178.488 -1.361 RESID 28 (E): CA 59.522 59.522 59.400 0.122 RESID 28 (E): CB 32.612 32.612 29.447 3.165 RESID 28 (E): H 8.284 8.284 8.456 -0.172 RESID 29 (K): N 118.504 118.504 118.192 0.312 RESID 29 (K): HA 3.654 3.654 3.871 -0.217 RESID 29 (K): C 179.844 179.844 179.302 0.542 RESID 29 (K): CA 59.589 59.589 58.805 0.784 RESID 29 (K): CB 32.200 32.200 32.423 -0.223 RESID 29 (K): H 6.861 6.861 7.539 -0.678 RESID 30 (V): N 122.501 122.501 119.716 2.785 RESID 30 (V): HA 3.550 3.550 3.686 -0.136 RESID 30 (V): C 179.643 179.643 178.241 1.402 RESID 30 (V): CA 65.870 65.870 66.250 -0.380 RESID 30 (V): CB 31.729 31.729 31.849 -0.120 RESID 30 (V): H 7.203 7.203 8.074 -0.871 RESID 31 (F): N 122.601 122.601 118.210 4.391 RESID 31 (F): C 178.161 178.161 177.332 0.829 RESID 31 (F): CA 55.903 55.903 60.217 -4.314 RESID 31 (F): H 8.398 8.398 8.419 -0.021 RESID 32 (K): N 124.739 124.739 121.300 3.439 RESID 32 (K): HA 4.085 4.085 4.000 0.085 RESID 32 (K): C 179.432 179.432 178.359 1.073 RESID 32 (K): CA 59.714 59.714 60.362 -0.648 RESID 32 (K): CB 31.660 31.660 31.951 -0.291 RESID 32 (K): H 9.078 9.078 7.705 1.373 RESID 33 (Q): N 121.561 121.561 117.623 3.938 RESID 33 (Q): HA 3.986 3.986 3.989 -0.003 RESID 33 (Q): C 176.867 176.867 178.523 -1.656 RESID 33 (Q): CA 58.531 58.531 59.025 -0.494 RESID 33 (Q): CB 27.914 27.914 28.522 -0.608 RESID 33 (Q): H 7.325 7.325 7.783 -0.458 RESID 34 (Y): N 122.729 122.729 120.084 2.645 RESID 34 (Y): HA 4.206 4.206 4.243 -0.037 RESID 34 (Y): C 178.875 178.875 176.570 2.305 RESID 34 (Y): CA 61.673 61.673 60.399 1.274 RESID 34 (Y): CB 38.779 38.779 38.189 0.590 RESID 34 (Y): H 8.165 8.165 7.806 0.359 RESID 35 (A): N 124.565 124.565 121.832 2.733 RESID 35 (A): HA 3.754 3.754 3.512 0.242 RESID 35 (A): C 174.251 174.251 179.591 -5.340 RESID 35 (A): CA 56.260 56.260 54.846 1.414 RESID 35 (A): CB 17.622 17.622 18.173 -0.551 RESID 35 (A): H 9.126 9.126 7.985 1.141 RESID 36 (N): N 119.406 119.406 117.521 1.885 RESID 36 (N): HA 4.370 4.370 4.608 -0.238 RESID 36 (N): C 179.225 179.225 178.002 1.223 RESID 36 (N): CA 56.845 56.845 55.357 1.488 RESID 36 (N): CB 38.724 38.724 38.584 0.140 RESID 36 (N): H 8.156 8.156 8.106 0.050 RESID 37 (D): N 123.289 123.289 119.506 3.783 RESID 37 (D): HA 4.291 4.291 4.543 -0.252 RESID 37 (D): C 176.917 176.917 177.283 -0.366 RESID 37 (D): CA 56.791 56.791 55.967 0.824 RESID 37 (D): CB 41.927 41.927 41.073 0.854 RESID 37 (D): H 8.854 8.854 8.201 0.653 RESID 38 (N): N 117.154 117.154 116.168 0.986 RESID 38 (N): HA 4.528 4.528 4.845 -0.317 RESID 38 (N): C 173.809 173.809 175.363 -1.554 RESID 38 (N): CA 53.604 53.604 51.624 1.980 RESID 38 (N): H 7.302 7.302 7.467 -0.165 RESID 39 (G): N 109.931 109.931 108.348 1.583 RESID 39 (G): C 177.482 177.482 173.408 4.074 RESID 39 (G): CA 46.647 46.647 45.552 1.095 RESID 39 (G): H 7.716 7.716 7.815 -0.099 RESID 40 (V): N 122.793 122.793 119.078 3.715 RESID 40 (V): HA 4.099 4.099 4.724 -0.625 RESID 40 (V): C 173.752 173.752 174.070 -0.318 RESID 40 (V): CA 61.738 61.738 60.321 1.417 RESID 40 (V): CB 32.918 32.918 34.690 -1.772 RESID 40 (V): H 8.027 8.027 7.847 0.180 RESID 41 (D): N 129.935 129.935 126.044 3.891 RESID 41 (D): HA 4.825 4.825 4.783 0.042 RESID 41 (D): C 174.270 174.270 174.752 -0.482 RESID 41 (D): CA 52.473 52.473 53.963 -1.490 RESID 41 (D): CB 42.513 42.513 43.245 -0.732 RESID 41 (D): H 8.588 8.588 8.524 0.064 RESID 42 (G): N 109.126 109.126 109.469 -0.343 RESID 42 (G): C 171.778 171.778 173.218 -1.440 RESID 42 (G): CA 45.243 45.243 43.822 1.421 RESID 42 (G): H 7.672 7.672 7.833 -0.161 RESID 43 (E): N 122.448 122.448 121.515 0.933 RESID 43 (E): HA 4.628 4.628 4.428 0.200 RESID 43 (E): C 176.874 176.874 176.731 0.143 RESID 43 (E): CA 55.350 55.350 55.397 -0.047 RESID 43 (E): CB 31.207 31.207 30.364 0.843 RESID 43 (E): H 8.089 8.089 8.366 -0.277 RESID 44 (W): N 130.232 130.232 128.549 1.683 RESID 44 (W): HA 5.313 5.313 4.959 0.354 RESID 44 (W): C 176.867 176.867 176.942 -0.075 RESID 44 (W): CA 57.688 57.688 57.692 -0.004 RESID 44 (W): CB 30.268 30.268 29.562 0.706 RESID 44 (W): H 9.284 9.284 8.842 0.442 RESID 45 (T): N 116.544 116.544 120.313 -3.769 RESID 45 (T): HA 4.626 4.626 4.814 -0.188 RESID 45 (T): C 172.518 172.518 172.556 -0.038 RESID 45 (T): CA 60.392 60.392 61.490 -1.098 RESID 45 (T): CB 72.517 72.517 71.180 1.337 RESID 45 (T): H 9.192 9.192 9.124 0.068 RESID 46 (Y): N 122.420 122.420 122.320 0.100 RESID 46 (Y): HA 4.375 4.375 5.132 -0.757 RESID 46 (Y): C 173.077 173.077 174.556 -1.479 RESID 46 (Y): CA 56.663 56.663 55.219 1.444 RESID 46 (Y): CB 38.701 38.701 40.644 -1.943 RESID 46 (Y): H 8.512 8.512 7.987 0.525 RESID 47 (D): N 130.329 130.329 123.065 7.264 RESID 47 (D): HA 4.520 4.520 4.803 -0.283 RESID 47 (D): C 174.266 174.266 176.029 -1.763 RESID 47 (D): CA 51.864 51.864 52.416 -0.552 RESID 47 (D): CB 42.670 42.670 42.542 0.128 RESID 47 (D): H 7.613 7.613 8.729 -1.116 RESID 48 (D): N 126.699 126.699 125.670 1.029 RESID 48 (D): HA 4.019 4.019 4.391 -0.372 RESID 48 (D): C 177.981 177.981 176.108 1.873 RESID 48 (D): CA 56.198 56.198 55.894 0.304 RESID 48 (D): CB 41.614 41.614 40.569 1.045 RESID 48 (D): H 8.422 8.422 8.843 -0.421 RESID 49 (A): N 121.819 121.819 122.427 -0.608 RESID 49 (A): HA 4.021 4.021 4.233 -0.212 RESID 49 (A): C 179.522 179.522 179.426 0.096 RESID 49 (A): CA 54.829 54.829 54.019 0.810 RESID 49 (A): CB 18.168 18.168 19.213 -1.045 RESID 49 (A): H 8.202 8.202 7.843 0.359 RESID 50 (T): N 105.089 105.089 112.333 -7.244 RESID 50 (T): HA 4.318 4.318 4.230 0.088 RESID 50 (T): C 174.943 174.943 174.063 0.880 RESID 50 (T): CA 60.343 60.343 62.779 -2.436 RESID 50 (T): CB 69.532 69.532 69.183 0.348 RESID 50 (T): H 6.890 6.890 8.367 -1.477 RESID 51 (K): N 125.512 125.512 117.170 8.342 RESID 51 (K): HA 4.079 4.079 3.880 0.199 RESID 51 (K): C 174.733 174.733 175.050 -0.317 RESID 51 (K): CA 57.119 57.119 57.042 0.077 RESID 51 (K): CB 33.975 33.975 29.744 4.231 RESID 51 (K): H 7.764 7.764 7.681 0.083 RESID 52 (T): N 112.742 112.742 109.599 3.143 RESID 52 (T): HA 5.437 5.437 5.396 0.041 RESID 52 (T): C 174.733 174.733 172.951 1.782 RESID 52 (T): CA 62.078 62.078 60.114 1.964 RESID 52 (T): CB 63.076 63.076 72.366 -9.290 RESID 52 (T): H 7.261 7.261 8.073 -0.812 RESID 53 (F): N 132.937 132.937 122.933 10.004 RESID 53 (F): HA 5.641 5.641 5.521 0.120 RESID 53 (F): C 174.377 174.377 173.711 0.666 RESID 53 (F): CA 56.995 56.995 56.090 0.905 RESID 53 (F): CB 42.679 42.679 43.178 -0.499 RESID 53 (F): H 10.363 10.363 9.239 1.124 RESID 54 (T): N 119.069 119.069 123.419 -4.350 RESID 54 (T): HA 5.140 5.140 5.061 0.079 RESID 54 (T): C 172.417 172.417 173.295 -0.878 RESID 54 (T): CA 61.408 61.408 61.318 0.090 RESID 54 (T): CB 65.839 65.839 71.372 -5.533 RESID 54 (T): H 9.011 9.011 9.476 -0.465 RESID 55 (V): N 125.268 125.268 128.010 -2.742 RESID 55 (V): HA 4.382 4.382 4.256 0.126 RESID 55 (V): CA 57.834 57.834 60.574 -2.740 RESID 55 (V): CB 32.223 32.223 30.735 1.488 RESID 55 (V): H 8.122 8.122 8.716 -0.594 RESID 56 (T): N 125.548 125.548 124.849 0.699 RESID 56 (T): C 173.901 173.901 173.728 0.173 RESID 56 (T): CA 61.272 61.272 62.443 -1.171 RESID 56 (T): H 8.306 8.306 8.324 -0.018 N HA C CA CB H RESID 3 (T): 0.622 0.060 0.065 0.650 3.142 -0.175 RESID 4 (Y): 0.299 0.597 -0.878 -1.157 4.231 0.487 RESID 5 (K): -2.075 0.553 -2.264 -1.113 -4.142 0.899 RESID 6 (L): 0.552 -0.103 -1.052 -1.341 ----- 0.156 RESID 7 (I): 1.856 -0.456 0.293 0.224 -2.728 -0.239 RESID 8 (L): -0.953 0.040 -0.341 0.283 -0.305 -0.250 RESID 9 (N): 4.698 0.318 1.220 -1.171 -2.579 0.067 RESID 10 (G): 1.809 ----- -0.907 0.575 ----- -0.262 RESID 11 (K): 4.243 -0.349 2.028 1.150 -0.345 0.789 RESID 12 (T): -1.933 -0.027 0.161 -1.160 -0.125 0.615 RESID 13 (L): 8.483 -0.526 -1.237 1.811 -1.158 -0.365 RESID 14 (K): 6.813 -0.010 1.009 -1.260 -1.803 -0.208 RESID 15 (G): 3.479 ----- -0.637 -0.781 ----- 0.144 RESID 16 (E): -1.524 0.169 -0.163 -0.753 1.605 -0.210 RESID 17 (T): -0.521 -0.049 -0.720 0.638 -2.112 -0.243 RESID 18 (T): -2.221 0.922 0.731 -2.130 2.984 -0.481 RESID 19 (T): -6.091 -0.159 -1.664 0.315 -0.945 0.607 RESID 20 (E): 1.360 0.414 0.996 -0.987 -0.234 -0.695 RESID 21 (A): 0.106 -0.004 1.588 -0.132 1.676 0.067 RESID 22 (V): -0.854 0.010 -0.984 -1.234 -0.278 -0.061 RESID 23 (D): -0.210 -0.377 -0.912 -0.822 -1.997 -0.248 RESID 24 (A): -0.249 0.405 0.638 -0.763 -1.362 -0.264 RESID 25 (A): 2.369 -0.377 1.273 0.152 -0.260 -0.364 RESID 26 (T): 2.513 0.044 -0.233 0.337 -1.590 0.766 RESID 27 (A): 1.093 -0.926 -2.113 -1.056 -0.801 -0.446 RESID 28 (E): 0.258 -0.972 -1.361 0.122 3.165 -0.172 RESID 29 (K): 0.312 -0.217 0.542 0.784 -0.223 -0.678 RESID 30 (V): 2.785 -0.136 1.402 -0.380 -0.120 -0.871 RESID 31 (F): 4.391 ----- 0.829 -4.314 ----- -0.021 RESID 32 (K): 3.439 0.085 1.073 -0.648 -0.291 1.373 RESID 33 (Q): 3.938 -0.003 -1.656 -0.494 -0.608 -0.458 RESID 34 (Y): 2.645 -0.037 2.305 1.274 0.590 0.359 RESID 35 (A): 2.733 0.242 -5.340 1.414 -0.551 1.141 RESID 36 (N): 1.885 -0.238 1.223 1.488 0.140 0.050 RESID 37 (D): 3.783 -0.252 -0.366 0.824 0.854 0.653 RESID 38 (N): 0.986 -0.317 -1.554 1.980 ----- -0.165 RESID 39 (G): 1.583 ----- 4.074 1.095 ----- -0.099 RESID 40 (V): 3.715 -0.625 -0.318 1.417 -1.772 0.180 RESID 41 (D): 3.891 0.042 -0.482 -1.490 -0.732 0.064 RESID 42 (G): -0.343 ----- -1.440 1.421 ----- -0.161 RESID 43 (E): 0.933 0.200 0.143 -0.047 0.843 -0.277 RESID 44 (W): 1.683 0.354 -0.075 -0.004 0.706 0.442 RESID 45 (T): -3.769 -0.188 -0.038 -1.098 1.337 0.068 RESID 46 (Y): 0.100 -0.757 -1.479 1.444 -1.943 0.525 RESID 47 (D): 7.264 -0.283 -1.763 -0.552 0.128 -1.116 RESID 48 (D): 1.029 -0.372 1.873 0.304 1.045 -0.421 RESID 49 (A): -0.608 -0.212 0.096 0.810 -1.045 0.359 RESID 50 (T): -7.244 0.088 0.880 -2.436 0.348 -1.477 RESID 51 (K): 8.342 0.199 -0.317 0.077 4.231 0.083 RESID 52 (T): 3.143 0.041 1.782 1.964 -9.290 -0.812 RESID 53 (F): 10.004 0.120 0.666 0.905 -0.499 1.124 RESID 54 (T): -4.350 0.079 -0.878 0.090 -5.533 -0.465 RESID 55 (V): -2.742 0.126 ----- -2.740 1.488 -0.594 RESID 56 (T): 0.699 ----- 0.173 -1.171 ----- -0.018 DATA CS_STAT_INFO N RMS: 3.656 ppm Count: 55 Average Difference: -1.459 +/- 3.384 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 58 Average Difference: 0.068 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.562 ppm Count: 54 Average Difference: -0.006 +/- 1.577 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 55 Average Difference: 0.147 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 2.353 ppm Count: 46 Average Difference: 0.366 +/- 2.350 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 55 Average Difference: 0.029 +/- 0.559 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 112.127 1.623 RESID 2 (G): C 176.605 176.605 171.815 4.790 RESID 2 (G): CA 44.589 44.589 45.552 -0.963 RESID 2 (G): H 8.454 8.454 8.444 0.010 RESID 3 (T): N 118.182 118.182 117.258 0.924 RESID 3 (T): HA 4.594 4.594 4.485 0.109 RESID 3 (T): C 173.943 173.943 173.546 0.397 RESID 3 (T): CA 62.633 62.633 62.293 0.340 RESID 3 (T): CB 72.413 72.413 69.085 3.328 RESID 3 (T): H 8.076 8.076 8.155 -0.079 RESID 4 (Y): N 128.256 128.256 127.929 0.327 RESID 4 (Y): HA 5.271 5.271 4.704 0.567 RESID 4 (Y): C 174.213 174.213 175.160 -0.947 RESID 4 (Y): CA 56.625 56.625 57.456 -0.831 RESID 4 (Y): CB 42.657 42.657 39.017 3.640 RESID 4 (Y): H 9.273 9.273 8.333 0.940 RESID 5 (K): N 124.678 124.678 126.096 -1.418 RESID 5 (K): HA 5.169 5.169 4.456 0.713 RESID 5 (K): C 172.616 172.616 174.729 -2.113 RESID 5 (K): CA 54.875 54.875 56.461 -1.585 RESID 5 (K): CB 28.908 28.908 33.556 -4.647 RESID 5 (K): H 9.075 9.075 8.413 0.662 RESID 6 (L): N 128.375 128.375 127.974 0.401 RESID 6 (L): HA 4.839 4.839 5.321 -0.482 RESID 6 (L): C 174.425 174.425 175.154 -0.729 RESID 6 (L): CA 52.459 52.459 52.992 -0.533 RESID 6 (L): H 8.541 8.541 8.250 0.291 RESID 7 (I): N 128.123 128.123 126.974 1.149 RESID 7 (I): HA 4.221 4.221 4.568 -0.347 RESID 7 (I): C 174.566 174.566 173.986 0.580 RESID 7 (I): CA 60.226 60.226 60.236 -0.010 RESID 7 (I): CB 37.977 37.977 40.702 -2.725 RESID 7 (I): H 9.020 9.020 8.975 0.045 RESID 8 (L): N 127.628 127.628 128.425 -0.797 RESID 8 (L): HA 4.383 4.383 4.418 -0.035 RESID 8 (L): C 174.640 174.640 174.842 -0.202 RESID 8 (L): CA 54.428 54.428 54.173 0.255 RESID 8 (L): CB 42.014 42.014 43.408 -1.395 RESID 8 (L): H 8.640 8.640 8.944 -0.304 RESID 9 (N): N 128.380 128.380 124.668 3.712 RESID 9 (N): HA 5.214 5.214 4.906 0.308 RESID 9 (N): C 175.683 175.683 174.422 1.261 RESID 9 (N): CA 50.778 50.778 51.873 -1.095 RESID 9 (N): CB 37.691 37.691 40.168 -2.477 RESID 9 (N): H 8.830 8.830 8.899 -0.069 RESID 10 (G): N 111.563 111.563 110.047 1.516 RESID 10 (G): C 173.311 173.311 174.242 -0.931 RESID 10 (G): CA 44.735 44.735 44.190 0.545 RESID 10 (G): H 7.831 7.831 8.139 -0.308 RESID 11 (K): N 122.942 122.942 120.184 2.758 RESID 11 (K): HA 3.990 3.990 4.331 -0.341 RESID 11 (K): C 178.822 178.822 176.581 2.241 RESID 11 (K): CA 58.885 58.885 57.630 1.254 RESID 11 (K): CB 32.330 32.330 32.279 0.051 RESID 11 (K): H 9.419 9.419 8.613 0.806 RESID 12 (T): N 110.192 110.192 112.208 -2.016 RESID 12 (T): HA 4.312 4.312 4.319 -0.007 RESID 12 (T): C 173.575 173.575 173.475 0.100 RESID 12 (T): CA 61.517 61.517 63.364 -1.847 RESID 12 (T): CB 69.598 69.598 69.870 -0.272 RESID 12 (T): H 8.743 8.743 8.193 0.550 RESID 13 (L): N 127.300 127.300 118.873 8.427 RESID 13 (L): HA 4.401 4.401 4.922 -0.521 RESID 13 (L): C 173.148 173.148 174.272 -1.124 RESID 13 (L): CA 54.953 54.953 53.198 1.755 RESID 13 (L): CB 43.166 43.166 44.447 -1.282 RESID 13 (L): H 7.273 7.273 7.479 -0.206 RESID 14 (K): N 125.544 125.544 118.445 7.099 RESID 14 (K): HA 5.097 5.097 5.078 0.019 RESID 14 (K): C 176.255 176.255 175.677 0.578 RESID 14 (K): CA 53.661 53.661 54.777 -1.116 RESID 14 (K): CB 34.743 34.743 36.172 -1.429 RESID 14 (K): H 8.062 8.062 8.161 -0.099 RESID 15 (G): N 111.144 111.144 107.180 3.964 RESID 15 (G): C 171.151 171.151 172.037 -0.886 RESID 15 (G): CA 45.006 45.006 45.258 -0.252 RESID 15 (G): H 8.349 8.349 8.365 -0.016 RESID 16 (E): N 120.581 120.581 121.688 -1.107 RESID 16 (E): HA 5.546 5.546 5.372 0.174 RESID 16 (E): C 175.034 175.034 175.257 -0.223 RESID 16 (E): CA 54.528 54.528 55.276 -0.749 RESID 16 (E): CB 33.817 33.817 33.145 0.672 RESID 16 (E): H 8.346 8.346 8.462 -0.116 RESID 17 (T): N 117.658 117.658 118.036 -0.378 RESID 17 (T): HA 4.622 4.622 4.718 -0.096 RESID 17 (T): C 171.834 171.834 172.800 -0.966 RESID 17 (T): CA 60.610 60.610 60.827 -0.217 RESID 17 (T): CB 69.030 69.030 71.369 -2.339 RESID 17 (T): H 8.636 8.636 8.768 -0.132 RESID 18 (T): N 113.707 113.707 115.065 -1.358 RESID 18 (T): HA 5.794 5.794 4.754 1.040 RESID 18 (T): C 173.871 173.871 173.178 0.693 RESID 18 (T): CA 59.750 59.750 61.490 -1.740 RESID 18 (T): CB 73.077 73.077 69.788 3.289 RESID 18 (T): H 7.970 7.970 8.525 -0.555 RESID 19 (T): N 116.670 116.670 122.261 -5.591 RESID 19 (T): HA 4.606 4.606 4.688 -0.082 RESID 19 (T): C 171.009 171.009 172.556 -1.547 RESID 19 (T): CA 62.179 62.179 61.721 0.458 RESID 19 (T): CB 70.463 70.463 71.301 -0.838 RESID 19 (T): H 9.018 9.018 8.498 0.520 RESID 20 (E): N 126.491 126.491 124.569 1.922 RESID 20 (E): HA 5.528 5.528 4.924 0.604 RESID 20 (E): C 176.205 176.205 175.292 0.913 RESID 20 (E): CA 54.574 54.574 55.121 -0.547 RESID 20 (E): CB 30.757 30.757 31.049 -0.292 RESID 20 (E): H 7.922 7.922 8.507 -0.585 RESID 21 (A): N 126.835 126.835 126.045 0.790 RESID 21 (A): HA 4.740 4.740 4.636 0.104 RESID 21 (A): C 177.223 177.223 176.447 0.776 RESID 21 (A): CA 50.945 50.945 51.227 -0.282 RESID 21 (A): CB 23.578 23.578 21.240 2.338 RESID 21 (A): H 9.183 9.183 8.396 0.787 RESID 22 (V): N 117.316 117.316 118.589 -1.273 RESID 22 (V): HA 4.137 4.137 3.948 0.189 RESID 22 (V): C 174.432 174.432 174.756 -0.324 RESID 22 (V): CA 63.321 63.321 64.629 -1.308 RESID 22 (V): CB 32.120 32.120 32.256 -0.136 RESID 22 (V): H 8.519 8.519 8.330 0.189 RESID 23 (D): N 116.395 116.395 113.928 2.467 RESID 23 (D): HA 4.580 4.580 4.799 -0.219 RESID 23 (D): C 174.391 174.391 175.451 -1.060 RESID 23 (D): CA 52.345 52.345 53.480 -1.135 RESID 23 (D): CB 42.149 42.149 42.682 -0.533 RESID 23 (D): H 7.191 7.191 7.713 -0.522 RESID 24 (A): N 123.019 123.019 124.132 -1.113 RESID 24 (A): HA 3.349 3.349 3.851 -0.502 RESID 24 (A): C 179.001 179.001 178.450 0.551 RESID 24 (A): CA 54.346 54.346 55.589 -1.243 RESID 24 (A): CB 17.327 17.327 18.780 -1.453 RESID 24 (A): H 8.315 8.315 8.942 -0.627 RESID 25 (A): N 122.203 122.203 119.997 2.206 RESID 25 (A): HA 3.891 3.891 4.141 -0.250 RESID 25 (A): C 180.736 180.736 179.504 1.232 RESID 25 (A): CA 54.646 54.646 54.953 -0.307 RESID 25 (A): CB 17.623 17.623 17.923 -0.300 RESID 25 (A): H 7.982 7.982 8.573 -0.591 RESID 26 (T): N 118.231 118.231 115.611 2.620 RESID 26 (T): HA 3.973 3.973 3.901 0.072 RESID 26 (T): C 175.969 175.969 176.416 -0.447 RESID 26 (T): CA 66.690 66.690 66.162 0.528 RESID 26 (T): CB 66.977 66.977 68.457 -1.480 RESID 26 (T): H 8.258 8.258 7.548 0.710 RESID 27 (A): N 125.522 125.522 123.975 1.547 RESID 27 (A): HA 3.008 3.008 3.937 -0.929 RESID 27 (A): C 176.928 176.928 179.243 -2.315 RESID 27 (A): CA 54.544 54.544 55.410 -0.867 RESID 27 (A): CB 17.299 17.299 17.881 -0.583 RESID 27 (A): H 6.992 6.992 7.864 -0.872 RESID 28 (E): N 118.584 118.584 118.511 0.073 RESID 28 (E): HA 2.575 2.575 3.900 -1.325 RESID 28 (E): C 177.127 177.127 178.499 -1.372 RESID 28 (E): CA 59.522 59.522 59.408 0.114 RESID 28 (E): CB 32.612 32.612 29.374 3.238 RESID 28 (E): H 8.284 8.284 8.249 0.035 RESID 29 (K): N 118.504 118.504 119.166 -0.662 RESID 29 (K): HA 3.654 3.654 3.864 -0.210 RESID 29 (K): C 179.844 179.844 179.195 0.649 RESID 29 (K): CA 59.589 59.589 59.118 0.471 RESID 29 (K): CB 32.200 32.200 32.364 -0.164 RESID 29 (K): H 6.861 6.861 7.906 -1.045 RESID 30 (V): N 122.501 122.501 118.597 3.904 RESID 30 (V): HA 3.550 3.550 3.743 -0.193 RESID 30 (V): C 179.643 179.643 178.550 1.093 RESID 30 (V): CA 65.870 65.870 65.977 -0.107 RESID 30 (V): CB 31.729 31.729 31.566 0.163 RESID 30 (V): H 7.203 7.203 8.090 -0.887 RESID 31 (F): N 122.601 122.601 119.059 3.542 RESID 31 (F): C 178.161 178.161 177.512 0.649 RESID 31 (F): CA 55.903 55.903 60.186 -4.283 RESID 31 (F): H 8.398 8.398 8.620 -0.222 RESID 32 (K): N 124.739 124.739 120.784 3.955 RESID 32 (K): HA 4.085 4.085 4.233 -0.148 RESID 32 (K): C 179.432 179.432 178.760 0.672 RESID 32 (K): CA 59.714 59.714 59.663 0.051 RESID 32 (K): CB 31.660 31.660 31.912 -0.252 RESID 32 (K): H 9.078 9.078 8.076 1.002 RESID 33 (Q): N 121.561 121.561 118.747 2.814 RESID 33 (Q): HA 3.986 3.986 4.041 -0.055 RESID 33 (Q): C 176.867 176.867 178.185 -1.318 RESID 33 (Q): CA 58.531 58.531 59.094 -0.563 RESID 33 (Q): CB 27.914 27.914 28.713 -0.799 RESID 33 (Q): H 7.325 7.325 7.982 -0.657 RESID 34 (Y): N 122.729 122.729 120.921 1.808 RESID 34 (Y): HA 4.206 4.206 4.205 0.001 RESID 34 (Y): C 178.875 178.875 177.221 1.654 RESID 34 (Y): CA 61.673 61.673 60.635 1.038 RESID 34 (Y): CB 38.779 38.779 38.143 0.636 RESID 34 (Y): H 8.165 8.165 8.236 -0.071 RESID 35 (A): N 124.565 124.565 120.215 4.350 RESID 35 (A): HA 3.754 3.754 3.505 0.249 RESID 35 (A): C 174.251 174.251 179.601 -5.350 RESID 35 (A): CA 56.260 56.260 54.980 1.280 RESID 35 (A): CB 17.622 17.622 18.132 -0.510 RESID 35 (A): H 9.126 9.126 8.530 0.596 RESID 36 (N): N 119.406 119.406 117.251 2.155 RESID 36 (N): HA 4.370 4.370 4.484 -0.114 RESID 36 (N): C 179.225 179.225 178.016 1.209 RESID 36 (N): CA 56.845 56.845 56.150 0.695 RESID 36 (N): CB 38.724 38.724 38.661 0.063 RESID 36 (N): H 8.156 8.156 8.146 0.010 RESID 37 (D): N 123.289 123.289 119.237 4.052 RESID 37 (D): HA 4.291 4.291 4.619 -0.328 RESID 37 (D): C 176.917 176.917 177.126 -0.209 RESID 37 (D): CA 56.791 56.791 55.718 1.073 RESID 37 (D): CB 41.927 41.927 41.090 0.837 RESID 37 (D): H 8.854 8.854 8.493 0.361 RESID 38 (N): N 117.154 117.154 116.496 0.658 RESID 38 (N): HA 4.528 4.528 4.819 -0.291 RESID 38 (N): C 173.809 173.809 175.161 -1.352 RESID 38 (N): CA 53.604 53.604 52.178 1.426 RESID 38 (N): H 7.302 7.302 7.501 -0.199 RESID 39 (G): N 109.931 109.931 108.489 1.442 RESID 39 (G): C 177.482 177.482 173.116 4.366 RESID 39 (G): CA 46.647 46.647 45.513 1.134 RESID 39 (G): H 7.716 7.716 7.545 0.171 RESID 40 (V): N 122.793 122.793 118.932 3.861 RESID 40 (V): HA 4.099 4.099 4.845 -0.746 RESID 40 (V): C 173.752 173.752 173.819 -0.067 RESID 40 (V): CA 61.738 61.738 59.866 1.872 RESID 40 (V): CB 32.918 32.918 34.587 -1.669 RESID 40 (V): H 8.027 8.027 7.734 0.293 RESID 41 (D): N 129.935 129.935 124.401 5.534 RESID 41 (D): HA 4.825 4.825 4.796 0.029 RESID 41 (D): C 174.270 174.270 174.732 -0.462 RESID 41 (D): CA 52.473 52.473 54.059 -1.586 RESID 41 (D): CB 42.513 42.513 43.366 -0.853 RESID 41 (D): H 8.588 8.588 8.416 0.172 RESID 42 (G): N 109.126 109.126 109.380 -0.254 RESID 42 (G): C 171.778 171.778 173.335 -1.557 RESID 42 (G): CA 45.243 45.243 43.978 1.265 RESID 42 (G): H 7.672 7.672 7.786 -0.114 RESID 43 (E): N 122.448 122.448 121.127 1.321 RESID 43 (E): HA 4.628 4.628 4.352 0.276 RESID 43 (E): C 176.874 176.874 176.736 0.138 RESID 43 (E): CA 55.350 55.350 55.075 0.275 RESID 43 (E): CB 31.207 31.207 29.898 1.309 RESID 43 (E): H 8.089 8.089 8.150 -0.061 RESID 44 (W): N 130.232 130.232 128.644 1.588 RESID 44 (W): HA 5.313 5.313 4.883 0.430 RESID 44 (W): C 176.867 176.867 176.806 0.061 RESID 44 (W): CA 57.688 57.688 57.518 0.170 RESID 44 (W): CB 30.268 30.268 28.889 1.379 RESID 44 (W): H 9.284 9.284 8.779 0.505 RESID 45 (T): N 116.544 116.544 119.991 -3.447 RESID 45 (T): HA 4.626 4.626 4.693 -0.067 RESID 45 (T): C 172.518 172.518 172.211 0.307 RESID 45 (T): CA 60.392 60.392 61.099 -0.707 RESID 45 (T): CB 72.517 72.517 71.158 1.359 RESID 45 (T): H 9.192 9.192 8.570 0.622 RESID 46 (Y): N 122.420 122.420 120.140 2.280 RESID 46 (Y): HA 4.375 4.375 4.998 -0.623 RESID 46 (Y): C 173.077 173.077 173.840 -0.763 RESID 46 (Y): CA 56.663 56.663 55.069 1.594 RESID 46 (Y): CB 38.701 38.701 41.253 -2.552 RESID 46 (Y): H 8.512 8.512 7.880 0.632 RESID 47 (D): N 130.329 130.329 122.844 7.485 RESID 47 (D): HA 4.520 4.520 4.695 -0.175 RESID 47 (D): C 174.266 174.266 175.964 -1.698 RESID 47 (D): CA 51.864 51.864 52.379 -0.515 RESID 47 (D): CB 42.670 42.670 43.166 -0.496 RESID 47 (D): H 7.613 7.613 8.754 -1.141 RESID 48 (D): N 126.699 126.699 126.186 0.513 RESID 48 (D): HA 4.019 4.019 4.595 -0.576 RESID 48 (D): C 177.981 177.981 177.123 0.858 RESID 48 (D): CA 56.198 56.198 56.315 -0.117 RESID 48 (D): CB 41.614 41.614 40.946 0.668 RESID 48 (D): H 8.422 8.422 8.744 -0.322 RESID 49 (A): N 121.819 121.819 122.682 -0.863 RESID 49 (A): HA 4.021 4.021 4.353 -0.332 RESID 49 (A): C 179.522 179.522 179.397 0.125 RESID 49 (A): CA 54.829 54.829 54.797 0.032 RESID 49 (A): CB 18.168 18.168 18.628 -0.460 RESID 49 (A): H 8.202 8.202 8.463 -0.261 RESID 50 (T): N 105.089 105.089 113.453 -8.364 RESID 50 (T): HA 4.318 4.318 4.255 0.063 RESID 50 (T): C 174.943 174.943 174.387 0.556 RESID 50 (T): CA 60.343 60.343 62.999 -2.656 RESID 50 (T): CB 69.532 69.532 69.369 0.163 RESID 50 (T): H 6.890 6.890 8.451 -1.561 RESID 51 (K): N 125.512 125.512 115.956 9.556 RESID 51 (K): HA 4.079 4.079 4.085 -0.006 RESID 51 (K): C 174.733 174.733 175.148 -0.415 RESID 51 (K): CA 57.119 57.119 57.233 -0.114 RESID 51 (K): CB 33.975 33.975 29.578 4.397 RESID 51 (K): H 7.764 7.764 7.935 -0.171 RESID 52 (T): N 112.742 112.742 109.366 3.376 RESID 52 (T): HA 5.437 5.437 5.447 -0.010 RESID 52 (T): C 174.733 174.733 173.083 1.650 RESID 52 (T): CA 62.078 62.078 60.247 1.831 RESID 52 (T): CB 63.076 63.076 72.471 -9.395 RESID 52 (T): H 7.261 7.261 8.176 -0.915 RESID 53 (F): N 132.937 132.937 122.642 10.295 RESID 53 (F): HA 5.641 5.641 5.369 0.272 RESID 53 (F): C 174.377 174.377 174.143 0.234 RESID 53 (F): CA 56.995 56.995 56.959 0.036 RESID 53 (F): CB 42.679 42.679 42.958 -0.279 RESID 53 (F): H 10.363 10.363 9.393 0.970 RESID 54 (T): N 119.069 119.069 122.735 -3.666 RESID 54 (T): HA 5.140 5.140 5.105 0.035 RESID 54 (T): C 172.417 172.417 173.562 -1.145 RESID 54 (T): CA 61.408 61.408 61.084 0.324 RESID 54 (T): CB 65.839 65.839 70.797 -4.958 RESID 54 (T): H 9.011 9.011 8.962 0.049 RESID 55 (V): N 125.268 125.268 127.597 -2.329 RESID 55 (V): HA 4.382 4.382 3.867 0.515 RESID 55 (V): CA 57.834 57.834 60.968 -3.134 RESID 55 (V): CB 32.223 32.223 30.153 2.070 RESID 55 (V): H 8.122 8.122 8.683 -0.561 RESID 56 (T): N 125.548 125.548 124.847 0.701 RESID 56 (T): C 173.901 173.901 173.617 0.284 RESID 56 (T): CA 61.272 61.272 62.388 -1.116 RESID 56 (T): H 8.306 8.306 7.955 0.351 N HA C CA CB H RESID 3 (T): 0.924 0.109 0.397 0.340 3.328 -0.079 RESID 4 (Y): 0.327 0.567 -0.947 -0.831 3.640 0.940 RESID 5 (K): -1.418 0.713 -2.113 -1.585 -4.647 0.662 RESID 6 (L): 0.401 -0.482 -0.729 -0.533 ----- 0.291 RESID 7 (I): 1.149 -0.347 0.580 -0.010 -2.725 0.045 RESID 8 (L): -0.797 -0.035 -0.202 0.255 -1.395 -0.304 RESID 9 (N): 3.712 0.308 1.261 -1.095 -2.477 -0.069 RESID 10 (G): 1.516 ----- -0.931 0.545 ----- -0.308 RESID 11 (K): 2.758 -0.341 2.241 1.254 0.051 0.806 RESID 12 (T): -2.016 -0.007 0.100 -1.847 -0.272 0.550 RESID 13 (L): 8.427 -0.521 -1.124 1.755 -1.282 -0.206 RESID 14 (K): 7.099 0.019 0.578 -1.116 -1.429 -0.099 RESID 15 (G): 3.964 ----- -0.886 -0.252 ----- -0.016 RESID 16 (E): -1.107 0.174 -0.223 -0.749 0.672 -0.116 RESID 17 (T): -0.378 -0.096 -0.966 -0.217 -2.339 -0.132 RESID 18 (T): -1.358 1.040 0.693 -1.740 3.289 -0.555 RESID 19 (T): -5.591 -0.082 -1.547 0.458 -0.838 0.520 RESID 20 (E): 1.922 0.604 0.913 -0.547 -0.292 -0.585 RESID 21 (A): 0.790 0.104 0.776 -0.282 2.338 0.787 RESID 22 (V): -1.273 0.189 -0.324 -1.308 -0.136 0.189 RESID 23 (D): 2.467 -0.219 -1.060 -1.135 -0.533 -0.522 RESID 24 (A): -1.113 -0.502 0.551 -1.243 -1.453 -0.627 RESID 25 (A): 2.206 -0.250 1.232 -0.307 -0.300 -0.591 RESID 26 (T): 2.620 0.072 -0.447 0.528 -1.480 0.710 RESID 27 (A): 1.547 -0.929 -2.315 -0.867 -0.583 -0.872 RESID 28 (E): 0.073 -1.325 -1.372 0.114 3.238 0.035 RESID 29 (K): -0.662 -0.210 0.649 0.471 -0.164 -1.045 RESID 30 (V): 3.904 -0.193 1.093 -0.107 0.163 -0.887 RESID 31 (F): 3.542 ----- 0.649 -4.283 ----- -0.222 RESID 32 (K): 3.955 -0.148 0.672 0.051 -0.252 1.002 RESID 33 (Q): 2.814 -0.055 -1.318 -0.563 -0.799 -0.657 RESID 34 (Y): 1.808 0.001 1.654 1.038 0.636 -0.071 RESID 35 (A): 4.350 0.249 -5.350 1.280 -0.510 0.596 RESID 36 (N): 2.155 -0.114 1.209 0.695 0.063 0.010 RESID 37 (D): 4.052 -0.328 -0.209 1.073 0.837 0.361 RESID 38 (N): 0.658 -0.291 -1.352 1.426 ----- -0.199 RESID 39 (G): 1.442 ----- 4.366 1.134 ----- 0.171 RESID 40 (V): 3.861 -0.746 -0.067 1.872 -1.669 0.293 RESID 41 (D): 5.534 0.029 -0.462 -1.586 -0.853 0.172 RESID 42 (G): -0.254 ----- -1.557 1.265 ----- -0.114 RESID 43 (E): 1.321 0.276 0.138 0.275 1.309 -0.061 RESID 44 (W): 1.588 0.430 0.061 0.170 1.379 0.505 RESID 45 (T): -3.447 -0.067 0.307 -0.707 1.359 0.622 RESID 46 (Y): 2.280 -0.623 -0.763 1.594 -2.552 0.632 RESID 47 (D): 7.485 -0.175 -1.698 -0.515 -0.496 -1.141 RESID 48 (D): 0.513 -0.576 0.858 -0.117 0.668 -0.322 RESID 49 (A): -0.863 -0.332 0.125 0.032 -0.460 -0.261 RESID 50 (T): -8.364 0.063 0.556 -2.656 0.163 -1.561 RESID 51 (K): 9.556 -0.006 -0.415 -0.114 4.397 -0.171 RESID 52 (T): 3.376 -0.010 1.650 1.831 -9.395 -0.915 RESID 53 (F): 10.295 0.272 0.234 0.036 -0.279 0.970 RESID 54 (T): -3.666 0.035 -1.145 0.324 -4.958 0.049 RESID 55 (V): -2.329 0.515 ----- -3.134 2.070 -0.561 RESID 56 (T): 0.701 ----- 0.284 -1.116 ----- 0.351 DATA CS_STAT_INFO N RMS: 3.703 ppm Count: 55 Average Difference: -1.529 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 58 Average Difference: 0.066 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.519 ppm Count: 54 Average Difference: 0.017 +/- 1.533 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 55 Average Difference: 0.213 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 2.372 ppm Count: 46 Average Difference: 0.325 +/- 2.375 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 55 Average Difference: 0.036 +/- 0.572 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 109.755 3.995 RESID 2 (G): C 176.605 176.605 172.615 3.990 RESID 2 (G): CA 44.589 44.589 44.974 -0.385 RESID 2 (G): H 8.454 8.454 8.763 -0.309 RESID 3 (T): N 118.182 118.182 116.075 2.107 RESID 3 (T): HA 4.594 4.594 4.841 -0.247 RESID 3 (T): C 173.943 173.943 173.185 0.758 RESID 3 (T): CA 62.633 62.633 62.214 0.419 RESID 3 (T): CB 72.413 72.413 69.909 2.504 RESID 3 (T): H 8.076 8.076 7.905 0.171 RESID 4 (Y): N 128.256 128.256 126.569 1.687 RESID 4 (Y): HA 5.271 5.271 4.891 0.380 RESID 4 (Y): C 174.213 174.213 175.571 -1.358 RESID 4 (Y): CA 56.625 56.625 57.584 -0.959 RESID 4 (Y): CB 42.657 42.657 40.045 2.612 RESID 4 (Y): H 9.273 9.273 8.276 0.997 RESID 5 (K): N 124.678 124.678 124.909 -0.231 RESID 5 (K): HA 5.169 5.169 4.733 0.436 RESID 5 (K): C 172.616 172.616 175.148 -2.532 RESID 5 (K): CA 54.875 54.875 55.824 -0.949 RESID 5 (K): CB 28.908 28.908 32.822 -3.913 RESID 5 (K): H 9.075 9.075 9.164 -0.089 RESID 6 (L): N 128.375 128.375 127.700 0.675 RESID 6 (L): HA 4.839 4.839 4.992 -0.152 RESID 6 (L): C 174.425 174.425 175.156 -0.731 RESID 6 (L): CA 52.459 52.459 53.494 -1.035 RESID 6 (L): H 8.541 8.541 7.984 0.557 RESID 7 (I): N 128.123 128.123 128.588 -0.465 RESID 7 (I): HA 4.221 4.221 4.630 -0.409 RESID 7 (I): C 174.566 174.566 174.217 0.349 RESID 7 (I): CA 60.226 60.226 59.555 0.671 RESID 7 (I): CB 37.977 37.977 39.867 -1.890 RESID 7 (I): H 9.020 9.020 9.173 -0.153 RESID 8 (L): N 127.628 127.628 129.023 -1.395 RESID 8 (L): HA 4.383 4.383 4.199 0.184 RESID 8 (L): C 174.640 174.640 175.146 -0.506 RESID 8 (L): CA 54.428 54.428 54.425 0.003 RESID 8 (L): CB 42.014 42.014 41.756 0.258 RESID 8 (L): H 8.640 8.640 8.637 0.003 RESID 9 (N): N 128.380 128.380 125.113 3.267 RESID 9 (N): HA 5.214 5.214 4.995 0.219 RESID 9 (N): C 175.683 175.683 174.363 1.320 RESID 9 (N): CA 50.778 50.778 51.903 -1.125 RESID 9 (N): CB 37.691 37.691 40.131 -2.440 RESID 9 (N): H 8.830 8.830 8.607 0.223 RESID 10 (G): N 111.563 111.563 110.083 1.480 RESID 10 (G): C 173.311 173.311 173.892 -0.581 RESID 10 (G): CA 44.735 44.735 44.056 0.679 RESID 10 (G): H 7.831 7.831 8.032 -0.201 RESID 11 (K): N 122.942 122.942 120.513 2.429 RESID 11 (K): HA 3.990 3.990 4.188 -0.198 RESID 11 (K): C 178.822 178.822 176.725 2.097 RESID 11 (K): CA 58.885 58.885 57.946 0.939 RESID 11 (K): CB 32.330 32.330 32.603 -0.273 RESID 11 (K): H 9.419 9.419 8.725 0.694 RESID 12 (T): N 110.192 110.192 112.639 -2.447 RESID 12 (T): HA 4.312 4.312 4.327 -0.015 RESID 12 (T): C 173.575 173.575 173.641 -0.066 RESID 12 (T): CA 61.517 61.517 63.106 -1.589 RESID 12 (T): CB 69.598 69.598 70.255 -0.657 RESID 12 (T): H 8.743 8.743 8.354 0.389 RESID 13 (L): N 127.300 127.300 117.619 9.681 RESID 13 (L): HA 4.401 4.401 4.816 -0.415 RESID 13 (L): C 173.148 173.148 174.092 -0.944 RESID 13 (L): CA 54.953 54.953 53.738 1.215 RESID 13 (L): CB 43.166 43.166 43.729 -0.563 RESID 13 (L): H 7.273 7.273 7.649 -0.376 RESID 14 (K): N 125.544 125.544 118.948 6.596 RESID 14 (K): HA 5.097 5.097 5.031 0.066 RESID 14 (K): C 176.255 176.255 175.224 1.031 RESID 14 (K): CA 53.661 53.661 54.885 -1.224 RESID 14 (K): CB 34.743 34.743 36.626 -1.883 RESID 14 (K): H 8.062 8.062 8.285 -0.223 RESID 15 (G): N 111.144 111.144 107.682 3.462 RESID 15 (G): C 171.151 171.151 171.848 -0.697 RESID 15 (G): CA 45.006 45.006 45.550 -0.544 RESID 15 (G): H 8.349 8.349 8.289 0.060 RESID 16 (E): N 120.581 120.581 121.673 -1.092 RESID 16 (E): HA 5.546 5.546 5.160 0.386 RESID 16 (E): C 175.034 175.034 175.092 -0.058 RESID 16 (E): CA 54.528 54.528 55.220 -0.692 RESID 16 (E): CB 33.817 33.817 32.199 1.618 RESID 16 (E): H 8.346 8.346 8.534 -0.188 RESID 17 (T): N 117.658 117.658 118.032 -0.374 RESID 17 (T): HA 4.622 4.622 4.819 -0.197 RESID 17 (T): C 171.834 171.834 173.011 -1.177 RESID 17 (T): CA 60.610 60.610 59.978 0.632 RESID 17 (T): CB 69.030 69.030 71.163 -2.133 RESID 17 (T): H 8.636 8.636 8.928 -0.292 RESID 18 (T): N 113.707 113.707 112.207 1.500 RESID 18 (T): HA 5.794 5.794 4.973 0.821 RESID 18 (T): C 173.871 173.871 173.947 -0.076 RESID 18 (T): CA 59.750 59.750 61.263 -1.513 RESID 18 (T): CB 73.077 73.077 71.544 1.533 RESID 18 (T): H 7.970 7.970 8.412 -0.442 RESID 19 (T): N 116.670 116.670 120.550 -3.880 RESID 19 (T): HA 4.606 4.606 4.680 -0.074 RESID 19 (T): C 171.009 171.009 172.768 -1.759 RESID 19 (T): CA 62.179 62.179 61.822 0.357 RESID 19 (T): CB 70.463 70.463 70.842 -0.379 RESID 19 (T): H 9.018 9.018 8.383 0.635 RESID 20 (E): N 126.491 126.491 125.065 1.426 RESID 20 (E): HA 5.528 5.528 4.987 0.541 RESID 20 (E): C 176.205 176.205 174.830 1.375 RESID 20 (E): CA 54.574 54.574 55.167 -0.593 RESID 20 (E): CB 30.757 30.757 30.906 -0.149 RESID 20 (E): H 7.922 7.922 8.529 -0.607 RESID 21 (A): N 126.835 126.835 125.754 1.081 RESID 21 (A): HA 4.740 4.740 4.606 0.134 RESID 21 (A): C 177.223 177.223 176.175 1.048 RESID 21 (A): CA 50.945 50.945 51.718 -0.773 RESID 21 (A): CB 23.578 23.578 21.823 1.754 RESID 21 (A): H 9.183 9.183 8.547 0.636 RESID 22 (V): N 117.316 117.316 118.114 -0.798 RESID 22 (V): HA 4.137 4.137 4.139 -0.002 RESID 22 (V): C 174.432 174.432 175.043 -0.611 RESID 22 (V): CA 63.321 63.321 63.166 0.154 RESID 22 (V): CB 32.120 32.120 32.326 -0.206 RESID 22 (V): H 8.519 8.519 8.670 -0.151 RESID 23 (D): N 116.395 116.395 116.819 -0.424 RESID 23 (D): HA 4.580 4.580 4.921 -0.341 RESID 23 (D): C 174.391 174.391 175.743 -1.352 RESID 23 (D): CA 52.345 52.345 53.301 -0.956 RESID 23 (D): CB 42.149 42.149 43.215 -1.066 RESID 23 (D): H 7.191 7.191 7.822 -0.631 RESID 24 (A): N 123.019 123.019 124.998 -1.979 RESID 24 (A): HA 3.349 3.349 3.379 -0.030 RESID 24 (A): C 179.001 179.001 178.644 0.357 RESID 24 (A): CA 54.346 54.346 55.163 -0.817 RESID 24 (A): CB 17.327 17.327 18.520 -1.193 RESID 24 (A): H 8.315 8.315 8.713 -0.398 RESID 25 (A): N 122.203 122.203 120.271 1.932 RESID 25 (A): HA 3.891 3.891 4.032 -0.141 RESID 25 (A): C 180.736 180.736 179.124 1.612 RESID 25 (A): CA 54.646 54.646 55.327 -0.681 RESID 25 (A): CB 17.623 17.623 17.433 0.190 RESID 25 (A): H 7.982 7.982 8.405 -0.423 RESID 26 (T): N 118.231 118.231 115.673 2.558 RESID 26 (T): HA 3.973 3.973 3.913 0.060 RESID 26 (T): C 175.969 175.969 176.480 -0.511 RESID 26 (T): CA 66.690 66.690 66.178 0.512 RESID 26 (T): CB 66.977 66.977 68.322 -1.345 RESID 26 (T): H 8.258 8.258 8.124 0.134 RESID 27 (A): N 125.522 125.522 123.812 1.710 RESID 27 (A): HA 3.008 3.008 3.831 -0.823 RESID 27 (A): C 176.928 176.928 178.945 -2.017 RESID 27 (A): CA 54.544 54.544 55.543 -0.999 RESID 27 (A): CB 17.299 17.299 18.015 -0.716 RESID 27 (A): H 6.992 6.992 7.982 -0.990 RESID 28 (E): N 118.584 118.584 118.780 -0.196 RESID 28 (E): HA 2.575 2.575 3.843 -1.268 RESID 28 (E): C 177.127 177.127 178.845 -1.718 RESID 28 (E): CA 59.522 59.522 59.599 -0.077 RESID 28 (E): CB 32.612 32.612 29.538 3.074 RESID 28 (E): H 8.284 8.284 8.302 -0.018 RESID 29 (K): N 118.504 118.504 118.633 -0.129 RESID 29 (K): HA 3.654 3.654 3.866 -0.212 RESID 29 (K): C 179.844 179.844 179.357 0.487 RESID 29 (K): CA 59.589 59.589 59.137 0.452 RESID 29 (K): CB 32.200 32.200 32.439 -0.239 RESID 29 (K): H 6.861 6.861 8.073 -1.212 RESID 30 (V): N 122.501 122.501 118.961 3.540 RESID 30 (V): HA 3.550 3.550 3.681 -0.131 RESID 30 (V): C 179.643 179.643 178.392 1.251 RESID 30 (V): CA 65.870 65.870 66.002 -0.133 RESID 30 (V): CB 31.729 31.729 31.878 -0.149 RESID 30 (V): H 7.203 7.203 7.871 -0.668 RESID 31 (F): N 122.601 122.601 118.574 4.027 RESID 31 (F): C 178.161 178.161 177.505 0.656 RESID 31 (F): CA 55.903 55.903 59.484 -3.581 RESID 31 (F): H 8.398 8.398 8.668 -0.270 RESID 32 (K): N 124.739 124.739 121.149 3.590 RESID 32 (K): HA 4.085 4.085 4.116 -0.031 RESID 32 (K): C 179.432 179.432 178.714 0.718 RESID 32 (K): CA 59.714 59.714 60.172 -0.459 RESID 32 (K): CB 31.660 31.660 31.939 -0.279 RESID 32 (K): H 9.078 9.078 7.970 1.108 RESID 33 (Q): N 121.561 121.561 118.194 3.367 RESID 33 (Q): HA 3.986 3.986 4.029 -0.043 RESID 33 (Q): C 176.867 176.867 178.240 -1.373 RESID 33 (Q): CA 58.531 58.531 59.053 -0.522 RESID 33 (Q): CB 27.914 27.914 28.658 -0.744 RESID 33 (Q): H 7.325 7.325 7.930 -0.605 RESID 34 (Y): N 122.729 122.729 120.399 2.330 RESID 34 (Y): HA 4.206 4.206 4.192 0.014 RESID 34 (Y): C 178.875 178.875 177.165 1.710 RESID 34 (Y): CA 61.673 61.673 60.782 0.891 RESID 34 (Y): CB 38.779 38.779 37.991 0.788 RESID 34 (Y): H 8.165 8.165 8.313 -0.148 RESID 35 (A): N 124.565 124.565 121.272 3.293 RESID 35 (A): HA 3.754 3.754 3.394 0.360 RESID 35 (A): C 174.251 174.251 179.559 -5.308 RESID 35 (A): CA 56.260 56.260 55.005 1.255 RESID 35 (A): CB 17.622 17.622 18.087 -0.465 RESID 35 (A): H 9.126 9.126 8.557 0.569 RESID 36 (N): N 119.406 119.406 116.529 2.877 RESID 36 (N): HA 4.370 4.370 4.537 -0.167 RESID 36 (N): C 179.225 179.225 178.261 0.964 RESID 36 (N): CA 56.845 56.845 55.404 1.440 RESID 36 (N): CB 38.724 38.724 38.730 -0.007 RESID 36 (N): H 8.156 8.156 8.277 -0.121 RESID 37 (D): N 123.289 123.289 120.784 2.505 RESID 37 (D): HA 4.291 4.291 4.485 -0.194 RESID 37 (D): C 176.917 176.917 177.747 -0.830 RESID 37 (D): CA 56.791 56.791 56.469 0.322 RESID 37 (D): CB 41.927 41.927 41.098 0.829 RESID 37 (D): H 8.854 8.854 8.637 0.217 RESID 38 (N): N 117.154 117.154 115.827 1.327 RESID 38 (N): HA 4.528 4.528 4.799 -0.271 RESID 38 (N): C 173.809 173.809 175.530 -1.721 RESID 38 (N): CA 53.604 53.604 52.105 1.499 RESID 38 (N): H 7.302 7.302 7.650 -0.348 RESID 39 (G): N 109.931 109.931 108.024 1.907 RESID 39 (G): C 177.482 177.482 174.016 3.466 RESID 39 (G): CA 46.647 46.647 45.399 1.248 RESID 39 (G): H 7.716 7.716 7.655 0.061 RESID 40 (V): N 122.793 122.793 119.946 2.847 RESID 40 (V): HA 4.099 4.099 4.123 -0.024 RESID 40 (V): C 173.752 173.752 174.573 -0.821 RESID 40 (V): CA 61.738 61.738 61.486 0.252 RESID 40 (V): CB 32.918 32.918 33.070 -0.152 RESID 40 (V): H 8.027 8.027 7.891 0.136 RESID 41 (D): N 129.935 129.935 129.429 0.506 RESID 41 (D): HA 4.825 4.825 4.878 -0.053 RESID 41 (D): C 174.270 174.270 175.068 -0.798 RESID 41 (D): CA 52.473 52.473 53.647 -1.173 RESID 41 (D): CB 42.513 42.513 42.639 -0.126 RESID 41 (D): H 8.588 8.588 8.223 0.365 RESID 42 (G): N 109.126 109.126 109.183 -0.057 RESID 42 (G): C 171.778 171.778 173.198 -1.420 RESID 42 (G): CA 45.243 45.243 44.019 1.224 RESID 42 (G): H 7.672 7.672 7.851 -0.179 RESID 43 (E): N 122.448 122.448 121.016 1.432 RESID 43 (E): HA 4.628 4.628 4.525 0.103 RESID 43 (E): C 176.874 176.874 176.035 0.839 RESID 43 (E): CA 55.350 55.350 54.975 0.375 RESID 43 (E): CB 31.207 31.207 30.310 0.897 RESID 43 (E): H 8.089 8.089 8.097 -0.008 RESID 44 (W): N 130.232 130.232 126.869 3.363 RESID 44 (W): HA 5.313 5.313 5.069 0.244 RESID 44 (W): C 176.867 176.867 176.836 0.031 RESID 44 (W): CA 57.688 57.688 56.922 0.766 RESID 44 (W): CB 30.268 30.268 30.340 -0.072 RESID 44 (W): H 9.284 9.284 9.006 0.278 RESID 45 (T): N 116.544 116.544 118.028 -1.484 RESID 45 (T): HA 4.626 4.626 4.328 0.298 RESID 45 (T): C 172.518 172.518 171.968 0.550 RESID 45 (T): CA 60.392 60.392 61.021 -0.629 RESID 45 (T): CB 72.517 72.517 71.382 1.135 RESID 45 (T): H 9.192 9.192 8.556 0.636 RESID 46 (Y): N 122.420 122.420 120.149 2.271 RESID 46 (Y): HA 4.375 4.375 4.752 -0.377 RESID 46 (Y): C 173.077 173.077 174.611 -1.534 RESID 46 (Y): CA 56.663 56.663 54.878 1.785 RESID 46 (Y): CB 38.701 38.701 40.499 -1.798 RESID 46 (Y): H 8.512 8.512 7.284 1.228 RESID 47 (D): N 130.329 130.329 123.722 6.607 RESID 47 (D): HA 4.520 4.520 4.976 -0.456 RESID 47 (D): C 174.266 174.266 175.831 -1.565 RESID 47 (D): CA 51.864 51.864 54.180 -2.316 RESID 47 (D): CB 42.670 42.670 42.940 -0.270 RESID 47 (D): H 7.613 7.613 8.540 -0.927 RESID 48 (D): N 126.699 126.699 123.016 3.683 RESID 48 (D): HA 4.019 4.019 4.556 -0.537 RESID 48 (D): C 177.981 177.981 176.631 1.350 RESID 48 (D): CA 56.198 56.198 56.548 -0.350 RESID 48 (D): CB 41.614 41.614 40.764 0.850 RESID 48 (D): H 8.422 8.422 8.794 -0.372 RESID 49 (A): N 121.819 121.819 123.537 -1.718 RESID 49 (A): HA 4.021 4.021 4.145 -0.124 RESID 49 (A): C 179.522 179.522 178.880 0.642 RESID 49 (A): CA 54.829 54.829 54.432 0.397 RESID 49 (A): CB 18.168 18.168 19.133 -0.965 RESID 49 (A): H 8.202 8.202 8.595 -0.393 RESID 50 (T): N 105.089 105.089 106.653 -1.564 RESID 50 (T): HA 4.318 4.318 4.461 -0.143 RESID 50 (T): C 174.943 174.943 174.527 0.416 RESID 50 (T): CA 60.343 60.343 61.472 -1.129 RESID 50 (T): CB 69.532 69.532 70.436 -0.905 RESID 50 (T): H 6.890 6.890 7.579 -0.689 RESID 51 (K): N 125.512 125.512 119.302 6.210 RESID 51 (K): HA 4.079 4.079 3.968 0.111 RESID 51 (K): C 174.733 174.733 175.862 -1.129 RESID 51 (K): CA 57.119 57.119 57.679 -0.560 RESID 51 (K): CB 33.975 33.975 29.762 4.213 RESID 51 (K): H 7.764 7.764 8.196 -0.432 RESID 52 (T): N 112.742 112.742 110.702 2.040 RESID 52 (T): HA 5.437 5.437 4.728 0.709 RESID 52 (T): C 174.733 174.733 173.557 1.176 RESID 52 (T): CA 62.078 62.078 61.957 0.121 RESID 52 (T): CB 63.076 63.076 70.153 -7.077 RESID 52 (T): H 7.261 7.261 7.655 -0.394 RESID 53 (F): N 132.937 132.937 124.401 8.536 RESID 53 (F): HA 5.641 5.641 5.354 0.287 RESID 53 (F): C 174.377 174.377 173.580 0.797 RESID 53 (F): CA 56.995 56.995 56.773 0.222 RESID 53 (F): CB 42.679 42.679 42.556 0.123 RESID 53 (F): H 10.363 10.363 8.840 1.523 RESID 54 (T): N 119.069 119.069 123.678 -4.609 RESID 54 (T): HA 5.140 5.140 5.211 -0.071 RESID 54 (T): C 172.417 172.417 173.420 -1.003 RESID 54 (T): CA 61.408 61.408 61.093 0.315 RESID 54 (T): CB 65.839 65.839 71.312 -5.473 RESID 54 (T): H 9.011 9.011 8.683 0.328 RESID 55 (V): N 125.268 125.268 127.607 -2.339 RESID 55 (V): HA 4.382 4.382 4.153 0.229 RESID 55 (V): CA 57.834 57.834 60.816 -2.982 RESID 55 (V): CB 32.223 32.223 30.106 2.117 RESID 55 (V): H 8.122 8.122 8.428 -0.306 RESID 56 (T): N 125.548 125.548 124.831 0.717 RESID 56 (T): C 173.901 173.901 173.576 0.325 RESID 56 (T): CA 61.272 61.272 62.675 -1.403 RESID 56 (T): H 8.306 8.306 8.751 -0.445 N HA C CA CB H RESID 3 (T): 2.107 -0.247 0.758 0.419 2.504 0.171 RESID 4 (Y): 1.687 0.380 -1.358 -0.959 2.612 0.997 RESID 5 (K): -0.231 0.436 -2.532 -0.949 -3.913 -0.089 RESID 6 (L): 0.675 -0.152 -0.731 -1.035 ----- 0.557 RESID 7 (I): -0.465 -0.409 0.349 0.671 -1.890 -0.153 RESID 8 (L): -1.395 0.184 -0.506 0.003 0.258 0.003 RESID 9 (N): 3.267 0.219 1.320 -1.125 -2.440 0.223 RESID 10 (G): 1.480 ----- -0.581 0.679 ----- -0.201 RESID 11 (K): 2.429 -0.198 2.097 0.939 -0.273 0.694 RESID 12 (T): -2.447 -0.015 -0.066 -1.589 -0.657 0.389 RESID 13 (L): 9.681 -0.415 -0.944 1.215 -0.563 -0.376 RESID 14 (K): 6.596 0.066 1.031 -1.224 -1.883 -0.223 RESID 15 (G): 3.462 ----- -0.697 -0.544 ----- 0.060 RESID 16 (E): -1.092 0.386 -0.058 -0.692 1.618 -0.188 RESID 17 (T): -0.374 -0.197 -1.177 0.632 -2.133 -0.292 RESID 18 (T): 1.500 0.821 -0.076 -1.513 1.533 -0.442 RESID 19 (T): -3.880 -0.074 -1.759 0.357 -0.379 0.635 RESID 20 (E): 1.426 0.541 1.375 -0.593 -0.149 -0.607 RESID 21 (A): 1.081 0.134 1.048 -0.773 1.754 0.636 RESID 22 (V): -0.798 -0.002 -0.611 0.154 -0.206 -0.151 RESID 23 (D): -0.424 -0.341 -1.352 -0.956 -1.066 -0.631 RESID 24 (A): -1.979 -0.030 0.357 -0.817 -1.193 -0.398 RESID 25 (A): 1.932 -0.141 1.612 -0.681 0.190 -0.423 RESID 26 (T): 2.558 0.060 -0.511 0.512 -1.345 0.134 RESID 27 (A): 1.710 -0.823 -2.017 -0.999 -0.716 -0.990 RESID 28 (E): -0.196 -1.268 -1.718 -0.077 3.074 -0.018 RESID 29 (K): -0.129 -0.212 0.487 0.452 -0.239 -1.212 RESID 30 (V): 3.540 -0.131 1.251 -0.133 -0.149 -0.668 RESID 31 (F): 4.027 ----- 0.656 -3.581 ----- -0.270 RESID 32 (K): 3.590 -0.031 0.718 -0.459 -0.279 1.108 RESID 33 (Q): 3.367 -0.043 -1.373 -0.522 -0.744 -0.605 RESID 34 (Y): 2.330 0.014 1.710 0.891 0.788 -0.148 RESID 35 (A): 3.293 0.360 -5.308 1.255 -0.465 0.569 RESID 36 (N): 2.877 -0.167 0.964 1.440 -0.007 -0.121 RESID 37 (D): 2.505 -0.194 -0.830 0.322 0.829 0.217 RESID 38 (N): 1.327 -0.271 -1.721 1.499 ----- -0.348 RESID 39 (G): 1.907 ----- 3.466 1.248 ----- 0.061 RESID 40 (V): 2.847 -0.024 -0.821 0.252 -0.152 0.136 RESID 41 (D): 0.506 -0.053 -0.798 -1.173 -0.126 0.365 RESID 42 (G): -0.057 ----- -1.420 1.224 ----- -0.179 RESID 43 (E): 1.432 0.103 0.839 0.375 0.897 -0.008 RESID 44 (W): 3.363 0.244 0.031 0.766 -0.072 0.278 RESID 45 (T): -1.484 0.298 0.550 -0.629 1.135 0.636 RESID 46 (Y): 2.271 -0.377 -1.534 1.785 -1.798 1.228 RESID 47 (D): 6.607 -0.456 -1.565 -2.316 -0.270 -0.927 RESID 48 (D): 3.683 -0.537 1.350 -0.350 0.850 -0.372 RESID 49 (A): -1.718 -0.124 0.642 0.397 -0.965 -0.393 RESID 50 (T): -1.564 -0.143 0.416 -1.129 -0.905 -0.689 RESID 51 (K): 6.210 0.111 -1.129 -0.560 4.213 -0.432 RESID 52 (T): 2.040 0.709 1.176 0.121 -7.077 -0.394 RESID 53 (F): 8.536 0.287 0.797 0.222 0.123 1.523 RESID 54 (T): -4.609 -0.071 -1.003 0.315 -5.473 0.328 RESID 55 (V): -2.339 0.229 ----- -2.982 2.117 -0.306 RESID 56 (T): 0.717 ----- 0.325 -1.403 ----- -0.445 DATA CS_STAT_INFO N RMS: 3.201 ppm Count: 55 Average Difference: -1.589 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 58 Average Difference: 0.053 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.506 ppm Count: 54 Average Difference: 0.090 +/- 1.518 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 55 Average Difference: 0.218 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.989 ppm Count: 46 Average Difference: 0.283 +/- 1.990 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 55 Average Difference: 0.037 +/- 0.553 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 112.034 1.716 RESID 2 (G): C 176.605 176.605 172.091 4.514 RESID 2 (G): CA 44.589 44.589 45.603 -1.014 RESID 2 (G): H 8.454 8.454 8.487 -0.033 RESID 3 (T): N 118.182 118.182 116.981 1.201 RESID 3 (T): HA 4.594 4.594 4.846 -0.252 RESID 3 (T): C 173.943 173.943 173.685 0.258 RESID 3 (T): CA 62.633 62.633 62.613 0.020 RESID 3 (T): CB 72.413 72.413 68.901 3.512 RESID 3 (T): H 8.076 8.076 8.146 -0.070 RESID 4 (Y): N 128.256 128.256 128.188 0.068 RESID 4 (Y): HA 5.271 5.271 4.774 0.497 RESID 4 (Y): C 174.213 174.213 175.645 -1.432 RESID 4 (Y): CA 56.625 56.625 57.960 -1.335 RESID 4 (Y): CB 42.657 42.657 39.695 2.962 RESID 4 (Y): H 9.273 9.273 8.521 0.752 RESID 5 (K): N 124.678 124.678 125.794 -1.116 RESID 5 (K): HA 5.169 5.169 4.574 0.595 RESID 5 (K): C 172.616 172.616 175.443 -2.827 RESID 5 (K): CA 54.875 54.875 56.265 -1.390 RESID 5 (K): CB 28.908 28.908 32.482 -3.574 RESID 5 (K): H 9.075 9.075 9.080 -0.005 RESID 6 (L): N 128.375 128.375 128.296 0.079 RESID 6 (L): HA 4.839 4.839 4.875 -0.036 RESID 6 (L): C 174.425 174.425 175.088 -0.663 RESID 6 (L): CA 52.459 52.459 53.716 -1.257 RESID 6 (L): H 8.541 8.541 8.457 0.084 RESID 7 (I): N 128.123 128.123 128.813 -0.690 RESID 7 (I): HA 4.221 4.221 4.552 -0.331 RESID 7 (I): C 174.566 174.566 174.061 0.505 RESID 7 (I): CA 60.226 60.226 59.919 0.307 RESID 7 (I): CB 37.977 37.977 40.366 -2.389 RESID 7 (I): H 9.020 9.020 9.061 -0.041 RESID 8 (L): N 127.628 127.628 129.090 -1.462 RESID 8 (L): HA 4.383 4.383 4.365 0.018 RESID 8 (L): C 174.640 174.640 174.851 -0.211 RESID 8 (L): CA 54.428 54.428 54.139 0.289 RESID 8 (L): CB 42.014 42.014 43.325 -1.311 RESID 8 (L): H 8.640 8.640 8.946 -0.306 RESID 9 (N): N 128.380 128.380 125.587 2.793 RESID 9 (N): HA 5.214 5.214 5.027 0.187 RESID 9 (N): C 175.683 175.683 174.395 1.288 RESID 9 (N): CA 50.778 50.778 51.696 -0.918 RESID 9 (N): CB 37.691 37.691 39.887 -2.196 RESID 9 (N): H 8.830 8.830 8.844 -0.014 RESID 10 (G): N 111.563 111.563 109.530 2.033 RESID 10 (G): C 173.311 173.311 174.383 -1.072 RESID 10 (G): CA 44.735 44.735 43.738 0.997 RESID 10 (G): H 7.831 7.831 8.008 -0.177 RESID 11 (K): N 122.942 122.942 119.343 3.599 RESID 11 (K): HA 3.990 3.990 4.175 -0.185 RESID 11 (K): C 178.822 178.822 176.985 1.837 RESID 11 (K): CA 58.885 58.885 58.307 0.578 RESID 11 (K): CB 32.330 32.330 32.455 -0.125 RESID 11 (K): H 9.419 9.419 8.656 0.763 RESID 12 (T): N 110.192 110.192 111.734 -1.542 RESID 12 (T): HA 4.312 4.312 4.316 -0.004 RESID 12 (T): C 173.575 173.575 173.554 0.021 RESID 12 (T): CA 61.517 61.517 62.592 -1.075 RESID 12 (T): CB 69.598 69.598 69.797 -0.199 RESID 12 (T): H 8.743 8.743 8.195 0.548 RESID 13 (L): N 127.300 127.300 118.962 8.338 RESID 13 (L): HA 4.401 4.401 4.915 -0.514 RESID 13 (L): C 173.148 173.148 174.365 -1.217 RESID 13 (L): CA 54.953 54.953 53.055 1.898 RESID 13 (L): CB 43.166 43.166 44.494 -1.328 RESID 13 (L): H 7.273 7.273 7.541 -0.268 RESID 14 (K): N 125.544 125.544 118.794 6.750 RESID 14 (K): HA 5.097 5.097 4.913 0.184 RESID 14 (K): C 176.255 176.255 175.185 1.070 RESID 14 (K): CA 53.661 53.661 54.932 -1.271 RESID 14 (K): CB 34.743 34.743 36.459 -1.716 RESID 14 (K): H 8.062 8.062 8.277 -0.215 RESID 15 (G): N 111.144 111.144 107.442 3.702 RESID 15 (G): C 171.151 171.151 172.005 -0.854 RESID 15 (G): CA 45.006 45.006 45.184 -0.178 RESID 15 (G): H 8.349 8.349 8.201 0.148 RESID 16 (E): N 120.581 120.581 121.898 -1.317 RESID 16 (E): HA 5.546 5.546 5.425 0.121 RESID 16 (E): C 175.034 175.034 174.817 0.217 RESID 16 (E): CA 54.528 54.528 54.995 -0.467 RESID 16 (E): CB 33.817 33.817 32.398 1.419 RESID 16 (E): H 8.346 8.346 8.410 -0.064 RESID 17 (T): N 117.658 117.658 117.774 -0.116 RESID 17 (T): HA 4.622 4.622 4.785 -0.163 RESID 17 (T): C 171.834 171.834 172.732 -0.898 RESID 17 (T): CA 60.610 60.610 60.019 0.591 RESID 17 (T): CB 69.030 69.030 71.177 -2.147 RESID 17 (T): H 8.636 8.636 8.876 -0.240 RESID 18 (T): N 113.707 113.707 112.176 1.531 RESID 18 (T): HA 5.794 5.794 5.198 0.596 RESID 18 (T): C 173.871 173.871 173.886 -0.015 RESID 18 (T): CA 59.750 59.750 61.235 -1.485 RESID 18 (T): CB 73.077 73.077 71.663 1.414 RESID 18 (T): H 7.970 7.970 8.465 -0.495 RESID 19 (T): N 116.670 116.670 119.316 -2.646 RESID 19 (T): HA 4.606 4.606 4.717 -0.111 RESID 19 (T): C 171.009 171.009 172.647 -1.638 RESID 19 (T): CA 62.179 62.179 61.725 0.454 RESID 19 (T): CB 70.463 70.463 71.263 -0.800 RESID 19 (T): H 9.018 9.018 8.450 0.568 RESID 20 (E): N 126.491 126.491 124.449 2.042 RESID 20 (E): HA 5.528 5.528 5.014 0.514 RESID 20 (E): C 176.205 176.205 175.470 0.735 RESID 20 (E): CA 54.574 54.574 55.025 -0.451 RESID 20 (E): CB 30.757 30.757 31.063 -0.306 RESID 20 (E): H 7.922 7.922 8.550 -0.628 RESID 21 (A): N 126.835 126.835 125.479 1.356 RESID 21 (A): HA 4.740 4.740 4.627 0.113 RESID 21 (A): C 177.223 177.223 176.535 0.688 RESID 21 (A): CA 50.945 50.945 51.281 -0.336 RESID 21 (A): CB 23.578 23.578 21.231 2.347 RESID 21 (A): H 9.183 9.183 8.449 0.734 RESID 22 (V): N 117.316 117.316 119.013 -1.697 RESID 22 (V): HA 4.137 4.137 3.877 0.260 RESID 22 (V): C 174.432 174.432 174.430 0.002 RESID 22 (V): CA 63.321 63.321 64.518 -1.197 RESID 22 (V): CB 32.120 32.120 32.029 0.090 RESID 22 (V): H 8.519 8.519 8.544 -0.025 RESID 23 (D): N 116.395 116.395 114.029 2.366 RESID 23 (D): HA 4.580 4.580 4.768 -0.188 RESID 23 (D): C 174.391 174.391 175.724 -1.333 RESID 23 (D): CA 52.345 52.345 53.493 -1.148 RESID 23 (D): CB 42.149 42.149 42.970 -0.821 RESID 23 (D): H 7.191 7.191 7.496 -0.305 RESID 24 (A): N 123.019 123.019 123.878 -0.859 RESID 24 (A): HA 3.349 3.349 3.693 -0.344 RESID 24 (A): C 179.001 179.001 178.516 0.485 RESID 24 (A): CA 54.346 54.346 55.343 -0.997 RESID 24 (A): CB 17.327 17.327 18.587 -1.260 RESID 24 (A): H 8.315 8.315 8.820 -0.505 RESID 25 (A): N 122.203 122.203 120.162 2.041 RESID 25 (A): HA 3.891 3.891 3.984 -0.093 RESID 25 (A): C 180.736 180.736 179.384 1.352 RESID 25 (A): CA 54.646 54.646 54.749 -0.103 RESID 25 (A): CB 17.623 17.623 17.905 -0.282 RESID 25 (A): H 7.982 7.982 8.327 -0.345 RESID 26 (T): N 118.231 118.231 115.132 3.099 RESID 26 (T): HA 3.973 3.973 4.023 -0.050 RESID 26 (T): C 175.969 175.969 176.291 -0.322 RESID 26 (T): CA 66.690 66.690 65.966 0.724 RESID 26 (T): CB 66.977 66.977 68.717 -1.740 RESID 26 (T): H 8.258 8.258 7.588 0.670 RESID 27 (A): N 125.522 125.522 124.735 0.787 RESID 27 (A): HA 3.008 3.008 3.860 -0.852 RESID 27 (A): C 176.928 176.928 178.904 -1.976 RESID 27 (A): CA 54.544 54.544 55.725 -1.181 RESID 27 (A): CB 17.299 17.299 18.167 -0.868 RESID 27 (A): H 6.992 6.992 7.776 -0.784 RESID 28 (E): N 118.584 118.584 118.172 0.412 RESID 28 (E): HA 2.575 2.575 3.686 -1.111 RESID 28 (E): C 177.127 177.127 178.934 -1.807 RESID 28 (E): CA 59.522 59.522 59.480 0.042 RESID 28 (E): CB 32.612 32.612 29.442 3.171 RESID 28 (E): H 8.284 8.284 8.492 -0.208 RESID 29 (K): N 118.504 118.504 118.106 0.398 RESID 29 (K): HA 3.654 3.654 3.944 -0.290 RESID 29 (K): C 179.844 179.844 179.344 0.500 RESID 29 (K): CA 59.589 59.589 58.587 1.002 RESID 29 (K): CB 32.200 32.200 32.593 -0.392 RESID 29 (K): H 6.861 6.861 7.365 -0.504 RESID 30 (V): N 122.501 122.501 120.703 1.798 RESID 30 (V): HA 3.550 3.550 3.656 -0.106 RESID 30 (V): C 179.643 179.643 178.310 1.333 RESID 30 (V): CA 65.870 65.870 66.392 -0.522 RESID 30 (V): CB 31.729 31.729 31.915 -0.186 RESID 30 (V): H 7.203 7.203 8.305 -1.102 RESID 31 (F): N 122.601 122.601 118.030 4.571 RESID 31 (F): C 178.161 178.161 177.326 0.835 RESID 31 (F): CA 55.903 55.903 59.327 -3.424 RESID 31 (F): H 8.398 8.398 8.338 0.060 RESID 32 (K): N 124.739 124.739 121.434 3.305 RESID 32 (K): HA 4.085 4.085 3.974 0.111 RESID 32 (K): C 179.432 179.432 178.497 0.935 RESID 32 (K): CA 59.714 59.714 60.565 -0.851 RESID 32 (K): CB 31.660 31.660 31.969 -0.309 RESID 32 (K): H 9.078 9.078 7.784 1.294 RESID 33 (Q): N 121.561 121.561 117.222 4.339 RESID 33 (Q): HA 3.986 3.986 4.008 -0.022 RESID 33 (Q): C 176.867 176.867 178.558 -1.691 RESID 33 (Q): CA 58.531 58.531 58.858 -0.327 RESID 33 (Q): CB 27.914 27.914 28.628 -0.714 RESID 33 (Q): H 7.325 7.325 7.737 -0.412 RESID 34 (Y): N 122.729 122.729 119.969 2.760 RESID 34 (Y): HA 4.206 4.206 4.180 0.026 RESID 34 (Y): C 178.875 178.875 177.065 1.810 RESID 34 (Y): CA 61.673 61.673 60.681 0.992 RESID 34 (Y): CB 38.779 38.779 38.237 0.542 RESID 34 (Y): H 8.165 8.165 8.198 -0.033 RESID 35 (A): N 124.565 124.565 121.987 2.578 RESID 35 (A): HA 3.754 3.754 3.324 0.430 RESID 35 (A): C 174.251 174.251 179.494 -5.243 RESID 35 (A): CA 56.260 56.260 55.075 1.185 RESID 35 (A): CB 17.622 17.622 18.022 -0.400 RESID 35 (A): H 9.126 9.126 8.792 0.334 RESID 36 (N): N 119.406 119.406 116.429 2.977 RESID 36 (N): HA 4.370 4.370 4.564 -0.194 RESID 36 (N): C 179.225 179.225 176.851 2.374 RESID 36 (N): CA 56.845 56.845 55.503 1.342 RESID 36 (N): CB 38.724 38.724 38.697 0.027 RESID 36 (N): H 8.156 8.156 8.069 0.087 RESID 37 (D): N 123.289 123.289 119.195 4.094 RESID 37 (D): HA 4.291 4.291 4.393 -0.102 RESID 37 (D): C 176.917 176.917 177.839 -0.922 RESID 37 (D): CA 56.791 56.791 56.449 0.342 RESID 37 (D): CB 41.927 41.927 41.056 0.871 RESID 37 (D): H 8.854 8.854 7.844 1.010 RESID 38 (N): N 117.154 117.154 116.721 0.433 RESID 38 (N): HA 4.528 4.528 4.635 -0.107 RESID 38 (N): C 173.809 173.809 175.344 -1.535 RESID 38 (N): CA 53.604 53.604 53.287 0.317 RESID 38 (N): H 7.302 7.302 8.020 -0.718 RESID 39 (G): N 109.931 109.931 105.855 4.076 RESID 39 (G): C 177.482 177.482 172.982 4.500 RESID 39 (G): CA 46.647 46.647 44.983 1.664 RESID 39 (G): H 7.716 7.716 7.379 0.337 RESID 40 (V): N 122.793 122.793 119.829 2.964 RESID 40 (V): HA 4.099 4.099 4.900 -0.801 RESID 40 (V): C 173.752 173.752 174.328 -0.576 RESID 40 (V): CA 61.738 61.738 60.992 0.745 RESID 40 (V): CB 32.918 32.918 33.756 -0.838 RESID 40 (V): H 8.027 8.027 7.789 0.238 RESID 41 (D): N 129.935 129.935 128.580 1.355 RESID 41 (D): HA 4.825 4.825 4.884 -0.059 RESID 41 (D): C 174.270 174.270 175.354 -1.084 RESID 41 (D): CA 52.473 52.473 53.753 -1.280 RESID 41 (D): CB 42.513 42.513 43.007 -0.494 RESID 41 (D): H 8.588 8.588 8.740 -0.152 RESID 42 (G): N 109.126 109.126 110.661 -1.535 RESID 42 (G): C 171.778 171.778 173.466 -1.688 RESID 42 (G): CA 45.243 45.243 44.272 0.971 RESID 42 (G): H 7.672 7.672 7.790 -0.118 RESID 43 (E): N 122.448 122.448 121.612 0.836 RESID 43 (E): HA 4.628 4.628 4.586 0.042 RESID 43 (E): C 176.874 176.874 176.308 0.566 RESID 43 (E): CA 55.350 55.350 54.812 0.538 RESID 43 (E): CB 31.207 31.207 30.156 1.051 RESID 43 (E): H 8.089 8.089 8.285 -0.196 RESID 44 (W): N 130.232 130.232 127.051 3.181 RESID 44 (W): HA 5.313 5.313 5.293 0.020 RESID 44 (W): C 176.867 176.867 177.273 -0.406 RESID 44 (W): CA 57.688 57.688 56.992 0.696 RESID 44 (W): CB 30.268 30.268 30.238 0.030 RESID 44 (W): H 9.284 9.284 8.723 0.561 RESID 45 (T): N 116.544 116.544 119.559 -3.015 RESID 45 (T): HA 4.626 4.626 4.810 -0.184 RESID 45 (T): C 172.518 172.518 172.626 -0.108 RESID 45 (T): CA 60.392 60.392 61.887 -1.495 RESID 45 (T): CB 72.517 72.517 71.082 1.435 RESID 45 (T): H 9.192 9.192 9.542 -0.350 RESID 46 (Y): N 122.420 122.420 124.019 -1.599 RESID 46 (Y): HA 4.375 4.375 5.186 -0.810 RESID 46 (Y): C 173.077 173.077 174.227 -1.150 RESID 46 (Y): CA 56.663 56.663 54.769 1.894 RESID 46 (Y): CB 38.701 38.701 39.581 -0.880 RESID 46 (Y): H 8.512 8.512 8.221 0.291 RESID 47 (D): N 130.329 130.329 124.099 6.230 RESID 47 (D): HA 4.520 4.520 4.836 -0.316 RESID 47 (D): C 174.266 174.266 175.826 -1.560 RESID 47 (D): CA 51.864 51.864 53.444 -1.580 RESID 47 (D): CB 42.670 42.670 42.637 0.033 RESID 47 (D): H 7.613 7.613 8.873 -1.260 RESID 48 (D): N 126.699 126.699 126.022 0.677 RESID 48 (D): HA 4.019 4.019 4.417 -0.398 RESID 48 (D): C 177.981 177.981 176.530 1.451 RESID 48 (D): CA 56.198 56.198 56.727 -0.529 RESID 48 (D): CB 41.614 41.614 40.830 0.784 RESID 48 (D): H 8.422 8.422 8.936 -0.514 RESID 49 (A): N 121.819 121.819 122.627 -0.808 RESID 49 (A): HA 4.021 4.021 4.211 -0.190 RESID 49 (A): C 179.522 179.522 179.439 0.083 RESID 49 (A): CA 54.829 54.829 53.948 0.881 RESID 49 (A): CB 18.168 18.168 19.097 -0.929 RESID 49 (A): H 8.202 8.202 8.085 0.117 RESID 50 (T): N 105.089 105.089 108.662 -3.573 RESID 50 (T): HA 4.318 4.318 4.239 0.078 RESID 50 (T): C 174.943 174.943 175.012 -0.069 RESID 50 (T): CA 60.343 60.343 63.064 -2.721 RESID 50 (T): CB 69.532 69.532 69.515 0.017 RESID 50 (T): H 6.890 6.890 8.580 -1.690 RESID 51 (K): N 125.512 125.512 118.013 7.499 RESID 51 (K): HA 4.079 4.079 3.830 0.249 RESID 51 (K): C 174.733 174.733 174.865 -0.132 RESID 51 (K): CA 57.119 57.119 57.023 0.096 RESID 51 (K): CB 33.975 33.975 29.857 4.119 RESID 51 (K): H 7.764 7.764 8.337 -0.573 RESID 52 (T): N 112.742 112.742 109.554 3.188 RESID 52 (T): HA 5.437 5.437 5.445 -0.008 RESID 52 (T): C 174.733 174.733 173.194 1.539 RESID 52 (T): CA 62.078 62.078 60.233 1.845 RESID 52 (T): CB 63.076 63.076 72.128 -9.052 RESID 52 (T): H 7.261 7.261 8.065 -0.804 RESID 53 (F): N 132.937 132.937 123.557 9.380 RESID 53 (F): HA 5.641 5.641 5.345 0.296 RESID 53 (F): C 174.377 174.377 173.994 0.383 RESID 53 (F): CA 56.995 56.995 56.002 0.994 RESID 53 (F): CB 42.679 42.679 42.060 0.619 RESID 53 (F): H 10.363 10.363 9.434 0.929 RESID 54 (T): N 119.069 119.069 123.813 -4.744 RESID 54 (T): HA 5.140 5.140 4.941 0.199 RESID 54 (T): C 172.417 172.417 173.528 -1.111 RESID 54 (T): CA 61.408 61.408 61.968 -0.560 RESID 54 (T): CB 65.839 65.839 70.134 -4.295 RESID 54 (T): H 9.011 9.011 9.398 -0.387 RESID 55 (V): N 125.268 125.268 127.557 -2.289 RESID 55 (V): HA 4.382 4.382 4.135 0.247 RESID 55 (V): CA 57.834 57.834 60.777 -2.943 RESID 55 (V): CB 32.223 32.223 30.590 1.633 RESID 55 (V): H 8.122 8.122 8.527 -0.405 RESID 56 (T): N 125.548 125.548 125.267 0.281 RESID 56 (T): C 173.901 173.901 173.444 0.457 RESID 56 (T): CA 61.272 61.272 62.039 -0.768 RESID 56 (T): H 8.306 8.306 8.749 -0.443 N HA C CA CB H RESID 3 (T): 1.201 -0.252 0.258 0.020 3.512 -0.070 RESID 4 (Y): 0.068 0.497 -1.432 -1.335 2.962 0.752 RESID 5 (K): -1.116 0.595 -2.827 -1.390 -3.574 -0.005 RESID 6 (L): 0.079 -0.036 -0.663 -1.257 ----- 0.084 RESID 7 (I): -0.690 -0.331 0.505 0.307 -2.389 -0.041 RESID 8 (L): -1.462 0.018 -0.211 0.289 -1.311 -0.306 RESID 9 (N): 2.793 0.187 1.288 -0.918 -2.196 -0.014 RESID 10 (G): 2.033 ----- -1.072 0.997 ----- -0.177 RESID 11 (K): 3.599 -0.185 1.837 0.578 -0.125 0.763 RESID 12 (T): -1.542 -0.004 0.021 -1.075 -0.199 0.548 RESID 13 (L): 8.338 -0.514 -1.217 1.898 -1.328 -0.268 RESID 14 (K): 6.750 0.184 1.070 -1.271 -1.716 -0.215 RESID 15 (G): 3.702 ----- -0.854 -0.178 ----- 0.148 RESID 16 (E): -1.317 0.121 0.217 -0.467 1.419 -0.064 RESID 17 (T): -0.116 -0.163 -0.898 0.591 -2.147 -0.240 RESID 18 (T): 1.531 0.596 -0.015 -1.485 1.414 -0.495 RESID 19 (T): -2.646 -0.111 -1.638 0.454 -0.800 0.568 RESID 20 (E): 2.042 0.514 0.735 -0.451 -0.306 -0.628 RESID 21 (A): 1.356 0.113 0.688 -0.336 2.347 0.734 RESID 22 (V): -1.697 0.260 0.002 -1.197 0.090 -0.025 RESID 23 (D): 2.366 -0.188 -1.333 -1.148 -0.821 -0.305 RESID 24 (A): -0.859 -0.344 0.485 -0.997 -1.260 -0.505 RESID 25 (A): 2.041 -0.093 1.352 -0.103 -0.282 -0.345 RESID 26 (T): 3.099 -0.050 -0.322 0.724 -1.740 0.670 RESID 27 (A): 0.787 -0.852 -1.976 -1.181 -0.868 -0.784 RESID 28 (E): 0.412 -1.111 -1.807 0.042 3.171 -0.208 RESID 29 (K): 0.398 -0.290 0.500 1.002 -0.392 -0.504 RESID 30 (V): 1.798 -0.106 1.333 -0.522 -0.186 -1.102 RESID 31 (F): 4.571 ----- 0.835 -3.424 ----- 0.060 RESID 32 (K): 3.305 0.111 0.935 -0.851 -0.309 1.294 RESID 33 (Q): 4.339 -0.022 -1.691 -0.327 -0.714 -0.412 RESID 34 (Y): 2.760 0.026 1.810 0.992 0.542 -0.033 RESID 35 (A): 2.578 0.430 -5.243 1.185 -0.400 0.334 RESID 36 (N): 2.977 -0.194 2.374 1.342 0.027 0.087 RESID 37 (D): 4.094 -0.102 -0.922 0.342 0.871 1.010 RESID 38 (N): 0.433 -0.107 -1.535 0.317 ----- -0.718 RESID 39 (G): 4.076 ----- 4.500 1.664 ----- 0.337 RESID 40 (V): 2.964 -0.801 -0.576 0.745 -0.838 0.238 RESID 41 (D): 1.355 -0.059 -1.084 -1.280 -0.494 -0.152 RESID 42 (G): -1.535 ----- -1.688 0.971 ----- -0.118 RESID 43 (E): 0.836 0.042 0.566 0.538 1.051 -0.196 RESID 44 (W): 3.181 0.020 -0.406 0.696 0.030 0.561 RESID 45 (T): -3.015 -0.184 -0.108 -1.495 1.435 -0.350 RESID 46 (Y): -1.599 -0.810 -1.150 1.894 -0.880 0.291 RESID 47 (D): 6.230 -0.316 -1.560 -1.580 0.033 -1.260 RESID 48 (D): 0.677 -0.398 1.451 -0.529 0.784 -0.514 RESID 49 (A): -0.808 -0.190 0.083 0.881 -0.929 0.117 RESID 50 (T): -3.573 0.078 -0.069 -2.721 0.017 -1.690 RESID 51 (K): 7.499 0.249 -0.132 0.096 4.119 -0.573 RESID 52 (T): 3.188 -0.008 1.539 1.845 -9.052 -0.804 RESID 53 (F): 9.380 0.296 0.383 0.994 0.619 0.929 RESID 54 (T): -4.744 0.199 -1.111 -0.560 -4.295 -0.387 RESID 55 (V): -2.289 0.247 ----- -2.943 1.633 -0.405 RESID 56 (T): 0.281 ----- 0.457 -0.768 ----- -0.443 DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 55 Average Difference: -1.488 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 58 Average Difference: 0.067 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.595 ppm Count: 54 Average Difference: 0.070 +/- 1.609 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 55 Average Difference: 0.207 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 2.140 ppm Count: 46 Average Difference: 0.293 +/- 2.143 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 55 Average Difference: 0.088 +/- 0.565 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 111.527 2.223 RESID 2 (G): C 176.605 176.605 173.459 3.146 RESID 2 (G): CA 44.589 44.589 44.624 -0.035 RESID 2 (G): H 8.454 8.454 8.813 -0.359 RESID 3 (T): N 118.182 118.182 122.695 -4.513 RESID 3 (T): HA 4.594 4.594 4.517 0.077 RESID 3 (T): C 173.943 173.943 173.587 0.356 RESID 3 (T): CA 62.633 62.633 62.381 0.252 RESID 3 (T): CB 72.413 72.413 68.922 3.491 RESID 3 (T): H 8.076 8.076 8.459 -0.383 RESID 4 (Y): N 128.256 128.256 127.713 0.543 RESID 4 (Y): HA 5.271 5.271 4.873 0.398 RESID 4 (Y): C 174.213 174.213 175.159 -0.946 RESID 4 (Y): CA 56.625 56.625 58.081 -1.456 RESID 4 (Y): CB 42.657 42.657 40.548 2.109 RESID 4 (Y): H 9.273 9.273 8.947 0.326 RESID 5 (K): N 124.678 124.678 125.873 -1.195 RESID 5 (K): HA 5.169 5.169 4.676 0.493 RESID 5 (K): C 172.616 172.616 174.838 -2.222 RESID 5 (K): CA 54.875 54.875 55.509 -0.634 RESID 5 (K): CB 28.908 28.908 33.689 -4.781 RESID 5 (K): H 9.075 9.075 9.083 -0.008 RESID 6 (L): N 128.375 128.375 128.505 -0.130 RESID 6 (L): HA 4.839 4.839 4.899 -0.060 RESID 6 (L): C 174.425 174.425 175.159 -0.734 RESID 6 (L): CA 52.459 52.459 53.527 -1.068 RESID 6 (L): H 8.541 8.541 8.646 -0.105 RESID 7 (I): N 128.123 128.123 125.565 2.558 RESID 7 (I): HA 4.221 4.221 4.593 -0.372 RESID 7 (I): C 174.566 174.566 174.133 0.433 RESID 7 (I): CA 60.226 60.226 60.215 0.012 RESID 7 (I): CB 37.977 37.977 41.140 -3.163 RESID 7 (I): H 9.020 9.020 8.463 0.557 RESID 8 (L): N 127.628 127.628 128.171 -0.543 RESID 8 (L): HA 4.383 4.383 4.444 -0.061 RESID 8 (L): C 174.640 174.640 175.054 -0.414 RESID 8 (L): CA 54.428 54.428 54.381 0.047 RESID 8 (L): CB 42.014 42.014 43.011 -0.997 RESID 8 (L): H 8.640 8.640 8.961 -0.321 RESID 9 (N): N 128.380 128.380 124.887 3.493 RESID 9 (N): HA 5.214 5.214 5.056 0.158 RESID 9 (N): C 175.683 175.683 174.480 1.203 RESID 9 (N): CA 50.778 50.778 52.095 -1.317 RESID 9 (N): CB 37.691 37.691 40.524 -2.833 RESID 9 (N): H 8.830 8.830 8.862 -0.032 RESID 10 (G): N 111.563 111.563 109.690 1.873 RESID 10 (G): C 173.311 173.311 174.255 -0.944 RESID 10 (G): CA 44.735 44.735 44.096 0.639 RESID 10 (G): H 7.831 7.831 8.082 -0.251 RESID 11 (K): N 122.942 122.942 118.503 4.439 RESID 11 (K): HA 3.990 3.990 4.365 -0.375 RESID 11 (K): C 178.822 178.822 177.121 1.701 RESID 11 (K): CA 58.885 58.885 57.705 1.180 RESID 11 (K): CB 32.330 32.330 32.430 -0.100 RESID 11 (K): H 9.419 9.419 8.613 0.806 RESID 12 (T): N 110.192 110.192 113.481 -3.289 RESID 12 (T): HA 4.312 4.312 4.285 0.027 RESID 12 (T): C 173.575 173.575 173.677 -0.102 RESID 12 (T): CA 61.517 61.517 63.680 -2.163 RESID 12 (T): CB 69.598 69.598 69.627 -0.029 RESID 12 (T): H 8.743 8.743 8.398 0.345 RESID 13 (L): N 127.300 127.300 118.568 8.732 RESID 13 (L): HA 4.401 4.401 4.906 -0.505 RESID 13 (L): C 173.148 173.148 174.388 -1.240 RESID 13 (L): CA 54.953 54.953 53.219 1.734 RESID 13 (L): CB 43.166 43.166 44.461 -1.295 RESID 13 (L): H 7.273 7.273 7.447 -0.174 RESID 14 (K): N 125.544 125.544 119.038 6.506 RESID 14 (K): HA 5.097 5.097 4.999 0.098 RESID 14 (K): C 176.255 176.255 175.258 0.997 RESID 14 (K): CA 53.661 53.661 54.925 -1.264 RESID 14 (K): CB 34.743 34.743 36.442 -1.699 RESID 14 (K): H 8.062 8.062 8.291 -0.229 RESID 15 (G): N 111.144 111.144 107.849 3.295 RESID 15 (G): C 171.151 171.151 172.163 -1.012 RESID 15 (G): CA 45.006 45.006 45.263 -0.257 RESID 15 (G): H 8.349 8.349 8.571 -0.222 RESID 16 (E): N 120.581 120.581 121.077 -0.496 RESID 16 (E): HA 5.546 5.546 5.228 0.318 RESID 16 (E): C 175.034 175.034 174.749 0.285 RESID 16 (E): CA 54.528 54.528 55.472 -0.944 RESID 16 (E): CB 33.817 33.817 32.148 1.669 RESID 16 (E): H 8.346 8.346 8.715 -0.369 RESID 17 (T): N 117.658 117.658 117.433 0.225 RESID 17 (T): HA 4.622 4.622 4.789 -0.167 RESID 17 (T): C 171.834 171.834 172.807 -0.973 RESID 17 (T): CA 60.610 60.610 59.916 0.694 RESID 17 (T): CB 69.030 69.030 71.124 -2.094 RESID 17 (T): H 8.636 8.636 8.684 -0.048 RESID 18 (T): N 113.707 113.707 112.410 1.297 RESID 18 (T): HA 5.794 5.794 5.419 0.375 RESID 18 (T): C 173.871 173.871 173.883 -0.012 RESID 18 (T): CA 59.750 59.750 61.093 -1.343 RESID 18 (T): CB 73.077 73.077 72.050 1.027 RESID 18 (T): H 7.970 7.970 8.326 -0.356 RESID 19 (T): N 116.670 116.670 120.315 -3.645 RESID 19 (T): HA 4.606 4.606 4.763 -0.157 RESID 19 (T): C 171.009 171.009 172.983 -1.974 RESID 19 (T): CA 62.179 62.179 61.415 0.764 RESID 19 (T): CB 70.463 70.463 71.955 -1.492 RESID 19 (T): H 9.018 9.018 9.007 0.011 RESID 20 (E): N 126.491 126.491 124.902 1.589 RESID 20 (E): HA 5.528 5.528 5.261 0.267 RESID 20 (E): C 176.205 176.205 175.000 1.205 RESID 20 (E): CA 54.574 54.574 55.102 -0.528 RESID 20 (E): CB 30.757 30.757 31.261 -0.504 RESID 20 (E): H 7.922 7.922 8.602 -0.680 RESID 21 (A): N 126.835 126.835 126.721 0.114 RESID 21 (A): HA 4.740 4.740 4.678 0.062 RESID 21 (A): C 177.223 177.223 175.729 1.494 RESID 21 (A): CA 50.945 50.945 51.462 -0.518 RESID 21 (A): CB 23.578 23.578 22.186 1.392 RESID 21 (A): H 9.183 9.183 9.183 -0.000 RESID 22 (V): N 117.316 117.316 118.423 -1.107 RESID 22 (V): HA 4.137 4.137 4.030 0.107 RESID 22 (V): C 174.432 174.432 175.017 -0.585 RESID 22 (V): CA 63.321 63.321 64.421 -1.100 RESID 22 (V): CB 32.120 32.120 32.220 -0.100 RESID 22 (V): H 8.519 8.519 8.619 -0.100 RESID 23 (D): N 116.395 116.395 115.641 0.754 RESID 23 (D): HA 4.580 4.580 5.017 -0.437 RESID 23 (D): C 174.391 174.391 175.745 -1.354 RESID 23 (D): CA 52.345 52.345 53.376 -1.031 RESID 23 (D): CB 42.149 42.149 43.785 -1.636 RESID 23 (D): H 7.191 7.191 7.624 -0.433 RESID 24 (A): N 123.019 123.019 122.847 0.172 RESID 24 (A): HA 3.349 3.349 3.455 -0.106 RESID 24 (A): C 179.001 179.001 178.355 0.646 RESID 24 (A): CA 54.346 54.346 54.910 -0.564 RESID 24 (A): CB 17.327 17.327 18.645 -1.318 RESID 24 (A): H 8.315 8.315 8.602 -0.287 RESID 25 (A): N 122.203 122.203 120.858 1.345 RESID 25 (A): HA 3.891 3.891 3.972 -0.081 RESID 25 (A): C 180.736 180.736 179.576 1.160 RESID 25 (A): CA 54.646 54.646 54.966 -0.320 RESID 25 (A): CB 17.623 17.623 17.778 -0.155 RESID 25 (A): H 7.982 7.982 8.302 -0.320 RESID 26 (T): N 118.231 118.231 114.839 3.392 RESID 26 (T): HA 3.973 3.973 3.904 0.069 RESID 26 (T): C 175.969 175.969 176.120 -0.151 RESID 26 (T): CA 66.690 66.690 65.941 0.749 RESID 26 (T): CB 66.977 66.977 68.462 -1.484 RESID 26 (T): H 8.258 8.258 7.469 0.789 RESID 27 (A): N 125.522 125.522 124.528 0.994 RESID 27 (A): HA 3.008 3.008 3.250 -0.242 RESID 27 (A): C 176.928 176.928 178.251 -1.323 RESID 27 (A): CA 54.544 54.544 54.959 -0.415 RESID 27 (A): CB 17.299 17.299 17.421 -0.122 RESID 27 (A): H 6.992 6.992 7.257 -0.265 RESID 28 (E): N 118.584 118.584 118.447 0.137 RESID 28 (E): HA 2.575 2.575 3.522 -0.947 RESID 28 (E): C 177.127 177.127 178.412 -1.285 RESID 28 (E): CA 59.522 59.522 59.497 0.025 RESID 28 (E): CB 32.612 32.612 29.472 3.140 RESID 28 (E): H 8.284 8.284 8.336 -0.052 RESID 29 (K): N 118.504 118.504 118.875 -0.371 RESID 29 (K): HA 3.654 3.654 3.836 -0.182 RESID 29 (K): C 179.844 179.844 179.193 0.651 RESID 29 (K): CA 59.589 59.589 59.134 0.455 RESID 29 (K): CB 32.200 32.200 32.377 -0.177 RESID 29 (K): H 6.861 6.861 7.325 -0.464 RESID 30 (V): N 122.501 122.501 119.075 3.426 RESID 30 (V): HA 3.550 3.550 3.596 -0.046 RESID 30 (V): C 179.643 179.643 178.671 0.972 RESID 30 (V): CA 65.870 65.870 66.185 -0.315 RESID 30 (V): CB 31.729 31.729 31.796 -0.067 RESID 30 (V): H 7.203 7.203 7.647 -0.444 RESID 31 (F): N 122.601 122.601 118.540 4.061 RESID 31 (F): C 178.161 178.161 177.811 0.350 RESID 31 (F): CA 55.903 55.903 59.206 -3.303 RESID 31 (F): H 8.398 8.398 8.566 -0.168 RESID 32 (K): N 124.739 124.739 119.918 4.821 RESID 32 (K): HA 4.085 4.085 3.742 0.343 RESID 32 (K): C 179.432 179.432 178.962 0.470 RESID 32 (K): CA 59.714 59.714 59.945 -0.231 RESID 32 (K): CB 31.660 31.660 31.924 -0.264 RESID 32 (K): H 9.078 9.078 7.917 1.161 RESID 33 (Q): N 121.561 121.561 118.060 3.501 RESID 33 (Q): HA 3.986 3.986 4.069 -0.083 RESID 33 (Q): C 176.867 176.867 178.352 -1.485 RESID 33 (Q): CA 58.531 58.531 58.810 -0.279 RESID 33 (Q): CB 27.914 27.914 28.826 -0.912 RESID 33 (Q): H 7.325 7.325 7.884 -0.559 RESID 34 (Y): N 122.729 122.729 121.174 1.555 RESID 34 (Y): HA 4.206 4.206 4.153 0.053 RESID 34 (Y): C 178.875 178.875 177.395 1.480 RESID 34 (Y): CA 61.673 61.673 60.866 0.807 RESID 34 (Y): CB 38.779 38.779 38.333 0.446 RESID 34 (Y): H 8.165 8.165 7.798 0.367 RESID 35 (A): N 124.565 124.565 120.064 4.501 RESID 35 (A): HA 3.754 3.754 3.707 0.047 RESID 35 (A): C 174.251 174.251 179.653 -5.402 RESID 35 (A): CA 56.260 56.260 55.092 1.168 RESID 35 (A): CB 17.622 17.622 18.245 -0.623 RESID 35 (A): H 9.126 9.126 8.593 0.533 RESID 36 (N): N 119.406 119.406 117.518 1.888 RESID 36 (N): HA 4.370 4.370 4.602 -0.232 RESID 36 (N): C 179.225 179.225 178.027 1.198 RESID 36 (N): CA 56.845 56.845 56.096 0.749 RESID 36 (N): CB 38.724 38.724 38.669 0.055 RESID 36 (N): H 8.156 8.156 7.978 0.178 RESID 37 (D): N 123.289 123.289 119.982 3.307 RESID 37 (D): HA 4.291 4.291 4.519 -0.228 RESID 37 (D): C 176.917 176.917 177.336 -0.419 RESID 37 (D): CA 56.791 56.791 56.071 0.721 RESID 37 (D): CB 41.927 41.927 40.994 0.933 RESID 37 (D): H 8.854 8.854 8.192 0.662 RESID 38 (N): N 117.154 117.154 116.158 0.996 RESID 38 (N): HA 4.528 4.528 4.674 -0.146 RESID 38 (N): C 173.809 173.809 175.288 -1.479 RESID 38 (N): CA 53.604 53.604 52.322 1.282 RESID 38 (N): H 7.302 7.302 7.461 -0.159 RESID 39 (G): N 109.931 109.931 108.319 1.612 RESID 39 (G): C 177.482 177.482 173.576 3.906 RESID 39 (G): CA 46.647 46.647 45.387 1.260 RESID 39 (G): H 7.716 7.716 7.674 0.042 RESID 40 (V): N 122.793 122.793 120.234 2.559 RESID 40 (V): HA 4.099 4.099 4.161 -0.062 RESID 40 (V): C 173.752 173.752 173.441 0.311 RESID 40 (V): CA 61.738 61.738 61.306 0.432 RESID 40 (V): CB 32.918 32.918 33.837 -0.919 RESID 40 (V): H 8.027 8.027 7.816 0.211 RESID 41 (D): N 129.935 129.935 126.929 3.006 RESID 41 (D): HA 4.825 4.825 4.797 0.028 RESID 41 (D): C 174.270 174.270 174.451 -0.181 RESID 41 (D): CA 52.473 52.473 53.699 -1.226 RESID 41 (D): CB 42.513 42.513 43.957 -1.444 RESID 41 (D): H 8.588 8.588 8.558 0.030 RESID 42 (G): N 109.126 109.126 109.739 -0.613 RESID 42 (G): C 171.778 171.778 172.898 -1.120 RESID 42 (G): CA 45.243 45.243 44.091 1.152 RESID 42 (G): H 7.672 7.672 7.727 -0.055 RESID 43 (E): N 122.448 122.448 120.725 1.723 RESID 43 (E): HA 4.628 4.628 4.394 0.234 RESID 43 (E): C 176.874 176.874 176.509 0.365 RESID 43 (E): CA 55.350 55.350 55.339 0.011 RESID 43 (E): CB 31.207 31.207 30.253 0.954 RESID 43 (E): H 8.089 8.089 8.115 -0.026 RESID 44 (W): N 130.232 130.232 127.951 2.281 RESID 44 (W): HA 5.313 5.313 5.123 0.190 RESID 44 (W): C 176.867 176.867 176.640 0.227 RESID 44 (W): CA 57.688 57.688 56.973 0.715 RESID 44 (W): CB 30.268 30.268 29.239 1.029 RESID 44 (W): H 9.284 9.284 8.759 0.525 RESID 45 (T): N 116.544 116.544 119.906 -3.362 RESID 45 (T): HA 4.626 4.626 4.786 -0.160 RESID 45 (T): C 172.518 172.518 172.959 -0.441 RESID 45 (T): CA 60.392 60.392 61.419 -1.027 RESID 45 (T): CB 72.517 72.517 71.054 1.463 RESID 45 (T): H 9.192 9.192 8.769 0.423 RESID 46 (Y): N 122.420 122.420 121.618 0.802 RESID 46 (Y): HA 4.375 4.375 4.996 -0.621 RESID 46 (Y): C 173.077 173.077 174.036 -0.959 RESID 46 (Y): CA 56.663 56.663 54.463 2.200 RESID 46 (Y): CB 38.701 38.701 40.222 -1.521 RESID 46 (Y): H 8.512 8.512 7.962 0.550 RESID 47 (D): N 130.329 130.329 121.605 8.724 RESID 47 (D): HA 4.520 4.520 4.792 -0.272 RESID 47 (D): C 174.266 174.266 174.974 -0.708 RESID 47 (D): CA 51.864 51.864 52.603 -0.740 RESID 47 (D): CB 42.670 42.670 43.509 -0.839 RESID 47 (D): H 7.613 7.613 8.425 -0.812 RESID 48 (D): N 126.699 126.699 123.771 2.928 RESID 48 (D): HA 4.019 4.019 4.469 -0.450 RESID 48 (D): C 177.981 177.981 177.277 0.704 RESID 48 (D): CA 56.198 56.198 55.917 0.281 RESID 48 (D): CB 41.614 41.614 40.907 0.707 RESID 48 (D): H 8.422 8.422 8.625 -0.203 RESID 49 (A): N 121.819 121.819 121.610 0.209 RESID 49 (A): HA 4.021 4.021 4.147 -0.126 RESID 49 (A): C 179.522 179.522 179.010 0.512 RESID 49 (A): CA 54.829 54.829 54.682 0.147 RESID 49 (A): CB 18.168 18.168 18.720 -0.552 RESID 49 (A): H 8.202 8.202 7.839 0.363 RESID 50 (T): N 105.089 105.089 109.587 -4.498 RESID 50 (T): HA 4.318 4.318 4.378 -0.060 RESID 50 (T): C 174.943 174.943 174.449 0.494 RESID 50 (T): CA 60.343 60.343 61.777 -1.434 RESID 50 (T): CB 69.532 69.532 69.408 0.124 RESID 50 (T): H 6.890 6.890 8.227 -1.337 RESID 51 (K): N 125.512 125.512 116.244 9.268 RESID 51 (K): HA 4.079 4.079 3.819 0.260 RESID 51 (K): C 174.733 174.733 175.582 -0.849 RESID 51 (K): CA 57.119 57.119 57.768 -0.649 RESID 51 (K): CB 33.975 33.975 29.748 4.227 RESID 51 (K): H 7.764 7.764 7.733 0.031 RESID 52 (T): N 112.742 112.742 111.105 1.637 RESID 52 (T): HA 5.437 5.437 5.203 0.234 RESID 52 (T): C 174.733 174.733 173.880 0.853 RESID 52 (T): CA 62.078 62.078 61.215 0.863 RESID 52 (T): CB 63.076 63.076 69.728 -6.652 RESID 52 (T): H 7.261 7.261 7.556 -0.295 RESID 53 (F): N 132.937 132.937 127.282 5.655 RESID 53 (F): HA 5.641 5.641 5.420 0.221 RESID 53 (F): C 174.377 174.377 173.888 0.489 RESID 53 (F): CA 56.995 56.995 55.617 1.378 RESID 53 (F): CB 42.679 42.679 42.036 0.643 RESID 53 (F): H 10.363 10.363 9.421 0.942 RESID 54 (T): N 119.069 119.069 123.820 -4.751 RESID 54 (T): HA 5.140 5.140 5.145 -0.005 RESID 54 (T): C 172.417 172.417 173.479 -1.062 RESID 54 (T): CA 61.408 61.408 61.174 0.234 RESID 54 (T): CB 65.839 65.839 70.616 -4.777 RESID 54 (T): H 9.011 9.011 8.934 0.077 RESID 55 (V): N 125.268 125.268 127.696 -2.428 RESID 55 (V): HA 4.382 4.382 4.055 0.327 RESID 55 (V): CA 57.834 57.834 60.569 -2.735 RESID 55 (V): CB 32.223 32.223 30.202 2.021 RESID 55 (V): H 8.122 8.122 8.671 -0.549 RESID 56 (T): N 125.548 125.548 124.302 1.246 RESID 56 (T): C 173.901 173.901 173.601 0.300 RESID 56 (T): CA 61.272 61.272 61.418 -0.146 RESID 56 (T): H 8.306 8.306 8.728 -0.422 N HA C CA CB H RESID 3 (T): -4.513 0.077 0.356 0.252 3.491 -0.383 RESID 4 (Y): 0.543 0.398 -0.946 -1.456 2.109 0.326 RESID 5 (K): -1.195 0.493 -2.222 -0.634 -4.781 -0.008 RESID 6 (L): -0.130 -0.060 -0.734 -1.068 ----- -0.105 RESID 7 (I): 2.558 -0.372 0.433 0.012 -3.163 0.557 RESID 8 (L): -0.543 -0.061 -0.414 0.047 -0.997 -0.321 RESID 9 (N): 3.493 0.158 1.203 -1.317 -2.833 -0.032 RESID 10 (G): 1.873 ----- -0.944 0.639 ----- -0.251 RESID 11 (K): 4.439 -0.375 1.701 1.180 -0.100 0.806 RESID 12 (T): -3.289 0.027 -0.102 -2.163 -0.029 0.345 RESID 13 (L): 8.732 -0.505 -1.240 1.734 -1.295 -0.174 RESID 14 (K): 6.506 0.098 0.997 -1.264 -1.699 -0.229 RESID 15 (G): 3.295 ----- -1.012 -0.257 ----- -0.222 RESID 16 (E): -0.496 0.318 0.285 -0.944 1.669 -0.369 RESID 17 (T): 0.225 -0.167 -0.973 0.694 -2.094 -0.048 RESID 18 (T): 1.297 0.375 -0.012 -1.343 1.027 -0.356 RESID 19 (T): -3.645 -0.157 -1.974 0.764 -1.492 0.011 RESID 20 (E): 1.589 0.267 1.205 -0.528 -0.504 -0.680 RESID 21 (A): 0.114 0.062 1.494 -0.518 1.392 -0.000 RESID 22 (V): -1.107 0.107 -0.585 -1.100 -0.100 -0.100 RESID 23 (D): 0.754 -0.437 -1.354 -1.031 -1.636 -0.433 RESID 24 (A): 0.172 -0.106 0.646 -0.564 -1.318 -0.287 RESID 25 (A): 1.345 -0.081 1.160 -0.320 -0.155 -0.320 RESID 26 (T): 3.392 0.069 -0.151 0.749 -1.484 0.789 RESID 27 (A): 0.994 -0.242 -1.323 -0.415 -0.122 -0.265 RESID 28 (E): 0.137 -0.947 -1.285 0.025 3.140 -0.052 RESID 29 (K): -0.371 -0.182 0.651 0.455 -0.177 -0.464 RESID 30 (V): 3.426 -0.046 0.972 -0.315 -0.067 -0.444 RESID 31 (F): 4.061 ----- 0.350 -3.303 ----- -0.168 RESID 32 (K): 4.821 0.343 0.470 -0.231 -0.264 1.161 RESID 33 (Q): 3.501 -0.083 -1.485 -0.279 -0.912 -0.559 RESID 34 (Y): 1.555 0.053 1.480 0.807 0.446 0.367 RESID 35 (A): 4.501 0.047 -5.402 1.168 -0.623 0.533 RESID 36 (N): 1.888 -0.232 1.198 0.749 0.055 0.178 RESID 37 (D): 3.307 -0.228 -0.419 0.721 0.933 0.662 RESID 38 (N): 0.996 -0.146 -1.479 1.282 ----- -0.159 RESID 39 (G): 1.612 ----- 3.906 1.260 ----- 0.042 RESID 40 (V): 2.559 -0.062 0.311 0.432 -0.919 0.211 RESID 41 (D): 3.006 0.028 -0.181 -1.226 -1.444 0.030 RESID 42 (G): -0.613 ----- -1.120 1.152 ----- -0.055 RESID 43 (E): 1.723 0.234 0.365 0.011 0.954 -0.026 RESID 44 (W): 2.281 0.190 0.227 0.715 1.029 0.525 RESID 45 (T): -3.362 -0.160 -0.441 -1.027 1.463 0.423 RESID 46 (Y): 0.802 -0.621 -0.959 2.200 -1.521 0.550 RESID 47 (D): 8.724 -0.272 -0.708 -0.740 -0.839 -0.812 RESID 48 (D): 2.928 -0.450 0.704 0.281 0.707 -0.203 RESID 49 (A): 0.209 -0.126 0.512 0.147 -0.552 0.363 RESID 50 (T): -4.498 -0.060 0.494 -1.434 0.124 -1.337 RESID 51 (K): 9.268 0.260 -0.849 -0.649 4.227 0.031 RESID 52 (T): 1.637 0.234 0.853 0.863 -6.652 -0.295 RESID 53 (F): 5.655 0.221 0.489 1.378 0.643 0.942 RESID 54 (T): -4.751 -0.005 -1.062 0.234 -4.777 0.077 RESID 55 (V): -2.428 0.327 ----- -2.735 2.021 -0.549 RESID 56 (T): 1.246 ----- 0.300 -0.146 ----- -0.422 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 55 Average Difference: -1.499 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 58 Average Difference: 0.044 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.381 ppm Count: 54 Average Difference: 0.064 +/- 1.392 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 55 Average Difference: 0.129 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 2.059 ppm Count: 46 Average Difference: 0.372 +/- 2.047 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 55 Average Difference: 0.028 +/- 0.460 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 108.708 5.042 RESID 2 (G): C 176.605 176.605 173.134 3.471 RESID 2 (G): CA 44.589 44.589 44.971 -0.382 RESID 2 (G): H 8.454 8.454 8.444 0.010 RESID 3 (T): N 118.182 118.182 118.746 -0.564 RESID 3 (T): HA 4.594 4.594 4.483 0.111 RESID 3 (T): C 173.943 173.943 173.643 0.300 RESID 3 (T): CA 62.633 62.633 62.459 0.174 RESID 3 (T): CB 72.413 72.413 69.626 2.787 RESID 3 (T): H 8.076 8.076 8.075 0.001 RESID 4 (Y): N 128.256 128.256 128.725 -0.469 RESID 4 (Y): HA 5.271 5.271 4.783 0.488 RESID 4 (Y): C 174.213 174.213 175.650 -1.437 RESID 4 (Y): CA 56.625 56.625 57.818 -1.193 RESID 4 (Y): CB 42.657 42.657 39.068 3.589 RESID 4 (Y): H 9.273 9.273 8.444 0.829 RESID 5 (K): N 124.678 124.678 125.402 -0.724 RESID 5 (K): HA 5.169 5.169 4.657 0.512 RESID 5 (K): C 172.616 172.616 175.254 -2.638 RESID 5 (K): CA 54.875 54.875 56.161 -1.286 RESID 5 (K): CB 28.908 28.908 32.944 -4.036 RESID 5 (K): H 9.075 9.075 8.557 0.518 RESID 6 (L): N 128.375 128.375 127.391 0.984 RESID 6 (L): HA 4.839 4.839 4.903 -0.064 RESID 6 (L): C 174.425 174.425 175.211 -0.786 RESID 6 (L): CA 52.459 52.459 53.198 -0.739 RESID 6 (L): H 8.541 8.541 8.652 -0.111 RESID 7 (I): N 128.123 128.123 127.798 0.325 RESID 7 (I): HA 4.221 4.221 4.549 -0.328 RESID 7 (I): C 174.566 174.566 174.237 0.329 RESID 7 (I): CA 60.226 60.226 59.856 0.370 RESID 7 (I): CB 37.977 37.977 39.544 -1.567 RESID 7 (I): H 9.020 9.020 8.778 0.242 RESID 8 (L): N 127.628 127.628 129.427 -1.799 RESID 8 (L): HA 4.383 4.383 4.205 0.178 RESID 8 (L): C 174.640 174.640 175.202 -0.562 RESID 8 (L): CA 54.428 54.428 54.698 -0.270 RESID 8 (L): CB 42.014 42.014 42.245 -0.231 RESID 8 (L): H 8.640 8.640 8.461 0.179 RESID 9 (N): N 128.380 128.380 125.472 2.908 RESID 9 (N): HA 5.214 5.214 5.010 0.204 RESID 9 (N): C 175.683 175.683 174.631 1.052 RESID 9 (N): CA 50.778 50.778 51.697 -0.919 RESID 9 (N): CB 37.691 37.691 39.888 -2.197 RESID 9 (N): H 8.830 8.830 8.855 -0.025 RESID 10 (G): N 111.563 111.563 109.285 2.278 RESID 10 (G): C 173.311 173.311 174.225 -0.914 RESID 10 (G): CA 44.735 44.735 43.772 0.963 RESID 10 (G): H 7.831 7.831 7.743 0.088 RESID 11 (K): N 122.942 122.942 118.410 4.532 RESID 11 (K): HA 3.990 3.990 4.273 -0.283 RESID 11 (K): C 178.822 178.822 176.395 2.427 RESID 11 (K): CA 58.885 58.885 57.371 1.514 RESID 11 (K): CB 32.330 32.330 32.334 -0.004 RESID 11 (K): H 9.419 9.419 8.322 1.097 RESID 12 (T): N 110.192 110.192 113.928 -3.736 RESID 12 (T): HA 4.312 4.312 4.395 -0.083 RESID 12 (T): C 173.575 173.575 174.006 -0.431 RESID 12 (T): CA 61.517 61.517 62.184 -0.666 RESID 12 (T): CB 69.598 69.598 69.919 -0.321 RESID 12 (T): H 8.743 8.743 7.971 0.772 RESID 13 (L): N 127.300 127.300 120.086 7.214 RESID 13 (L): HA 4.401 4.401 4.938 -0.537 RESID 13 (L): C 173.148 173.148 174.333 -1.185 RESID 13 (L): CA 54.953 54.953 53.540 1.413 RESID 13 (L): CB 43.166 43.166 45.105 -1.939 RESID 13 (L): H 7.273 7.273 7.644 -0.371 RESID 14 (K): N 125.544 125.544 118.290 7.254 RESID 14 (K): HA 5.097 5.097 4.920 0.177 RESID 14 (K): C 176.255 176.255 175.551 0.704 RESID 14 (K): CA 53.661 53.661 54.909 -1.248 RESID 14 (K): CB 34.743 34.743 36.227 -1.484 RESID 14 (K): H 8.062 8.062 8.148 -0.086 RESID 15 (G): N 111.144 111.144 107.119 4.025 RESID 15 (G): C 171.151 171.151 172.355 -1.204 RESID 15 (G): CA 45.006 45.006 45.196 -0.190 RESID 15 (G): H 8.349 8.349 8.438 -0.089 RESID 16 (E): N 120.581 120.581 121.490 -0.909 RESID 16 (E): HA 5.546 5.546 5.416 0.130 RESID 16 (E): C 175.034 175.034 174.880 0.154 RESID 16 (E): CA 54.528 54.528 55.333 -0.805 RESID 16 (E): CB 33.817 33.817 32.515 1.302 RESID 16 (E): H 8.346 8.346 8.476 -0.130 RESID 17 (T): N 117.658 117.658 118.038 -0.380 RESID 17 (T): HA 4.622 4.622 4.828 -0.206 RESID 17 (T): C 171.834 171.834 172.606 -0.772 RESID 17 (T): CA 60.610 60.610 60.590 0.020 RESID 17 (T): CB 69.030 69.030 71.013 -1.982 RESID 17 (T): H 8.636 8.636 8.808 -0.172 RESID 18 (T): N 113.707 113.707 112.777 0.930 RESID 18 (T): HA 5.794 5.794 5.297 0.497 RESID 18 (T): C 173.871 173.871 173.780 0.091 RESID 18 (T): CA 59.750 59.750 61.002 -1.252 RESID 18 (T): CB 73.077 73.077 71.803 1.274 RESID 18 (T): H 7.970 7.970 8.423 -0.453 RESID 19 (T): N 116.670 116.670 118.809 -2.139 RESID 19 (T): HA 4.606 4.606 4.771 -0.165 RESID 19 (T): C 171.009 171.009 172.904 -1.895 RESID 19 (T): CA 62.179 62.179 61.695 0.484 RESID 19 (T): CB 70.463 70.463 71.820 -1.357 RESID 19 (T): H 9.018 9.018 8.661 0.357 RESID 20 (E): N 126.491 126.491 124.587 1.904 RESID 20 (E): HA 5.528 5.528 5.179 0.349 RESID 20 (E): C 176.205 176.205 175.245 0.960 RESID 20 (E): CA 54.574 54.574 55.015 -0.441 RESID 20 (E): CB 30.757 30.757 31.276 -0.520 RESID 20 (E): H 7.922 7.922 8.588 -0.666 RESID 21 (A): N 126.835 126.835 125.065 1.770 RESID 21 (A): HA 4.740 4.740 4.651 0.089 RESID 21 (A): C 177.223 177.223 175.514 1.709 RESID 21 (A): CA 50.945 50.945 51.277 -0.332 RESID 21 (A): CB 23.578 23.578 21.300 2.278 RESID 21 (A): H 9.183 9.183 8.261 0.922 RESID 22 (V): N 117.316 117.316 118.637 -1.321 RESID 22 (V): HA 4.137 4.137 4.118 0.019 RESID 22 (V): C 174.432 174.432 175.265 -0.833 RESID 22 (V): CA 63.321 63.321 63.116 0.205 RESID 22 (V): CB 32.120 32.120 32.491 -0.371 RESID 22 (V): H 8.519 8.519 8.551 -0.032 RESID 23 (D): N 116.395 116.395 116.378 0.017 RESID 23 (D): HA 4.580 4.580 4.884 -0.304 RESID 23 (D): C 174.391 174.391 175.831 -1.440 RESID 23 (D): CA 52.345 52.345 53.376 -1.031 RESID 23 (D): CB 42.149 42.149 42.614 -0.465 RESID 23 (D): H 7.191 7.191 7.746 -0.555 RESID 24 (A): N 123.019 123.019 123.108 -0.089 RESID 24 (A): HA 3.349 3.349 3.533 -0.184 RESID 24 (A): C 179.001 179.001 178.539 0.462 RESID 24 (A): CA 54.346 54.346 55.153 -0.806 RESID 24 (A): CB 17.327 17.327 18.117 -0.790 RESID 24 (A): H 8.315 8.315 8.629 -0.314 RESID 25 (A): N 122.203 122.203 120.954 1.249 RESID 25 (A): HA 3.891 3.891 4.023 -0.132 RESID 25 (A): C 180.736 180.736 179.674 1.062 RESID 25 (A): CA 54.646 54.646 55.284 -0.638 RESID 25 (A): CB 17.623 17.623 17.734 -0.111 RESID 25 (A): H 7.982 7.982 8.471 -0.489 RESID 26 (T): N 118.231 118.231 115.324 2.907 RESID 26 (T): HA 3.973 3.973 3.965 0.008 RESID 26 (T): C 175.969 175.969 176.521 -0.552 RESID 26 (T): CA 66.690 66.690 66.247 0.443 RESID 26 (T): CB 66.977 66.977 68.525 -1.548 RESID 26 (T): H 8.258 8.258 7.481 0.776 RESID 27 (A): N 125.522 125.522 124.084 1.438 RESID 27 (A): HA 3.008 3.008 4.016 -1.008 RESID 27 (A): C 176.928 176.928 179.234 -2.306 RESID 27 (A): CA 54.544 54.544 55.561 -1.017 RESID 27 (A): CB 17.299 17.299 17.931 -0.632 RESID 27 (A): H 6.992 6.992 7.987 -0.995 RESID 28 (E): N 118.584 118.584 118.425 0.159 RESID 28 (E): HA 2.575 2.575 3.689 -1.114 RESID 28 (E): C 177.127 177.127 178.924 -1.797 RESID 28 (E): CA 59.522 59.522 59.490 0.032 RESID 28 (E): CB 32.612 32.612 29.468 3.144 RESID 28 (E): H 8.284 8.284 8.384 -0.100 RESID 29 (K): N 118.504 118.504 118.226 0.278 RESID 29 (K): HA 3.654 3.654 3.904 -0.250 RESID 29 (K): C 179.844 179.844 179.652 0.192 RESID 29 (K): CA 59.589 59.589 58.931 0.658 RESID 29 (K): CB 32.200 32.200 32.509 -0.309 RESID 29 (K): H 6.861 6.861 7.559 -0.698 RESID 30 (V): N 122.501 122.501 120.543 1.958 RESID 30 (V): HA 3.550 3.550 3.654 -0.104 RESID 30 (V): C 179.643 179.643 178.071 1.572 RESID 30 (V): CA 65.870 65.870 66.203 -0.333 RESID 30 (V): CB 31.729 31.729 31.873 -0.144 RESID 30 (V): H 7.203 7.203 8.247 -1.044 RESID 31 (F): N 122.601 122.601 117.283 5.318 RESID 31 (F): C 178.161 178.161 177.389 0.772 RESID 31 (F): CA 55.903 55.903 60.830 -4.927 RESID 31 (F): H 8.398 8.398 8.770 -0.372 RESID 32 (K): N 124.739 124.739 120.455 4.284 RESID 32 (K): HA 4.085 4.085 3.969 0.116 RESID 32 (K): C 179.432 179.432 178.480 0.952 RESID 32 (K): CA 59.714 59.714 59.998 -0.284 RESID 32 (K): CB 31.660 31.660 31.956 -0.296 RESID 32 (K): H 9.078 9.078 7.587 1.491 RESID 33 (Q): N 121.561 121.561 118.366 3.195 RESID 33 (Q): HA 3.986 3.986 3.997 -0.011 RESID 33 (Q): C 176.867 176.867 178.239 -1.372 RESID 33 (Q): CA 58.531 58.531 59.117 -0.587 RESID 33 (Q): CB 27.914 27.914 28.605 -0.692 RESID 33 (Q): H 7.325 7.325 7.900 -0.575 RESID 34 (Y): N 122.729 122.729 120.281 2.448 RESID 34 (Y): HA 4.206 4.206 4.220 -0.014 RESID 34 (Y): C 178.875 178.875 177.130 1.745 RESID 34 (Y): CA 61.673 61.673 60.830 0.843 RESID 34 (Y): CB 38.779 38.779 38.107 0.672 RESID 34 (Y): H 8.165 8.165 8.375 -0.210 RESID 35 (A): N 124.565 124.565 121.124 3.441 RESID 35 (A): HA 3.754 3.754 3.519 0.235 RESID 35 (A): C 174.251 174.251 179.443 -5.192 RESID 35 (A): CA 56.260 56.260 55.159 1.101 RESID 35 (A): CB 17.622 17.622 18.128 -0.506 RESID 35 (A): H 9.126 9.126 8.424 0.702 RESID 36 (N): N 119.406 119.406 117.673 1.733 RESID 36 (N): HA 4.370 4.370 4.443 -0.073 RESID 36 (N): C 179.225 179.225 178.131 1.094 RESID 36 (N): CA 56.845 56.845 56.007 0.838 RESID 36 (N): CB 38.724 38.724 38.635 0.090 RESID 36 (N): H 8.156 8.156 8.466 -0.310 RESID 37 (D): N 123.289 123.289 119.921 3.368 RESID 37 (D): HA 4.291 4.291 4.458 -0.167 RESID 37 (D): C 176.917 176.917 178.010 -1.093 RESID 37 (D): CA 56.791 56.791 56.591 0.200 RESID 37 (D): CB 41.927 41.927 41.039 0.888 RESID 37 (D): H 8.854 8.854 8.542 0.312 RESID 38 (N): N 117.154 117.154 116.106 1.048 RESID 38 (N): HA 4.528 4.528 4.728 -0.200 RESID 38 (N): C 173.809 173.809 175.390 -1.581 RESID 38 (N): CA 53.604 53.604 52.451 1.153 RESID 38 (N): H 7.302 7.302 7.892 -0.590 RESID 39 (G): N 109.931 109.931 107.850 2.081 RESID 39 (G): C 177.482 177.482 173.713 3.769 RESID 39 (G): CA 46.647 46.647 45.695 0.952 RESID 39 (G): H 7.716 7.716 7.606 0.110 RESID 40 (V): N 122.793 122.793 118.692 4.101 RESID 40 (V): HA 4.099 4.099 4.397 -0.298 RESID 40 (V): C 173.752 173.752 173.851 -0.099 RESID 40 (V): CA 61.738 61.738 60.905 0.833 RESID 40 (V): CB 32.918 32.918 34.490 -1.572 RESID 40 (V): H 8.027 8.027 7.896 0.131 RESID 41 (D): N 129.935 129.935 121.246 8.689 RESID 41 (D): HA 4.825 4.825 4.947 -0.122 RESID 41 (D): C 174.270 174.270 174.901 -0.631 RESID 41 (D): CA 52.473 52.473 52.789 -0.316 RESID 41 (D): CB 42.513 42.513 44.197 -1.684 RESID 41 (D): H 8.588 8.588 8.334 0.254 RESID 42 (G): N 109.126 109.126 107.022 2.104 RESID 42 (G): C 171.778 171.778 172.804 -1.026 RESID 42 (G): CA 45.243 45.243 45.479 -0.236 RESID 42 (G): H 7.672 7.672 8.238 -0.566 RESID 43 (E): N 122.448 122.448 122.162 0.286 RESID 43 (E): HA 4.628 4.628 4.747 -0.119 RESID 43 (E): C 176.874 176.874 176.513 0.361 RESID 43 (E): CA 55.350 55.350 54.357 0.993 RESID 43 (E): CB 31.207 31.207 30.983 0.224 RESID 43 (E): H 8.089 8.089 8.574 -0.485 RESID 44 (W): N 130.232 130.232 128.097 2.135 RESID 44 (W): HA 5.313 5.313 5.075 0.238 RESID 44 (W): C 176.867 176.867 176.753 0.114 RESID 44 (W): CA 57.688 57.688 56.989 0.699 RESID 44 (W): CB 30.268 30.268 28.760 1.508 RESID 44 (W): H 9.284 9.284 9.010 0.274 RESID 45 (T): N 116.544 116.544 119.049 -2.505 RESID 45 (T): HA 4.626 4.626 4.823 -0.197 RESID 45 (T): C 172.518 172.518 173.267 -0.749 RESID 45 (T): CA 60.392 60.392 61.312 -0.920 RESID 45 (T): CB 72.517 72.517 71.595 0.922 RESID 45 (T): H 9.192 9.192 8.568 0.624 RESID 46 (Y): N 122.420 122.420 122.228 0.192 RESID 46 (Y): HA 4.375 4.375 5.082 -0.707 RESID 46 (Y): C 173.077 173.077 174.327 -1.250 RESID 46 (Y): CA 56.663 56.663 54.644 2.019 RESID 46 (Y): CB 38.701 38.701 39.657 -0.956 RESID 46 (Y): H 8.512 8.512 8.020 0.492 RESID 47 (D): N 130.329 130.329 123.075 7.254 RESID 47 (D): HA 4.520 4.520 4.849 -0.330 RESID 47 (D): C 174.266 174.266 175.958 -1.692 RESID 47 (D): CA 51.864 51.864 52.152 -0.288 RESID 47 (D): CB 42.670 42.670 42.649 0.021 RESID 47 (D): H 7.613 7.613 8.801 -1.188 RESID 48 (D): N 126.699 126.699 126.781 -0.082 RESID 48 (D): HA 4.019 4.019 4.461 -0.442 RESID 48 (D): C 177.981 177.981 176.892 1.089 RESID 48 (D): CA 56.198 56.198 56.242 -0.044 RESID 48 (D): CB 41.614 41.614 41.078 0.536 RESID 48 (D): H 8.422 8.422 8.709 -0.287 RESID 49 (A): N 121.819 121.819 122.725 -0.906 RESID 49 (A): HA 4.021 4.021 4.145 -0.124 RESID 49 (A): C 179.522 179.522 179.567 -0.045 RESID 49 (A): CA 54.829 54.829 54.443 0.386 RESID 49 (A): CB 18.168 18.168 18.755 -0.587 RESID 49 (A): H 8.202 8.202 8.204 -0.002 RESID 50 (T): N 105.089 105.089 111.680 -6.591 RESID 50 (T): HA 4.318 4.318 4.279 0.039 RESID 50 (T): C 174.943 174.943 174.435 0.508 RESID 50 (T): CA 60.343 60.343 63.564 -3.221 RESID 50 (T): CB 69.532 69.532 69.555 -0.023 RESID 50 (T): H 6.890 6.890 8.252 -1.361 RESID 51 (K): N 125.512 125.512 116.788 8.724 RESID 51 (K): HA 4.079 4.079 3.955 0.124 RESID 51 (K): C 174.733 174.733 174.898 -0.165 RESID 51 (K): CA 57.119 57.119 57.107 0.012 RESID 51 (K): CB 33.975 33.975 29.689 4.286 RESID 51 (K): H 7.764 7.764 8.099 -0.335 RESID 52 (T): N 112.742 112.742 109.912 2.830 RESID 52 (T): HA 5.437 5.437 5.417 0.020 RESID 52 (T): C 174.733 174.733 173.188 1.545 RESID 52 (T): CA 62.078 62.078 60.058 2.020 RESID 52 (T): CB 63.076 63.076 71.976 -8.900 RESID 52 (T): H 7.261 7.261 8.092 -0.831 RESID 53 (F): N 132.937 132.937 123.391 9.546 RESID 53 (F): HA 5.641 5.641 5.329 0.312 RESID 53 (F): C 174.377 174.377 173.801 0.576 RESID 53 (F): CA 56.995 56.995 56.362 0.633 RESID 53 (F): CB 42.679 42.679 42.030 0.649 RESID 53 (F): H 10.363 10.363 9.280 1.083 RESID 54 (T): N 119.069 119.069 123.549 -4.480 RESID 54 (T): HA 5.140 5.140 5.082 0.058 RESID 54 (T): C 172.417 172.417 173.210 -0.793 RESID 54 (T): CA 61.408 61.408 61.199 0.209 RESID 54 (T): CB 65.839 65.839 70.702 -4.863 RESID 54 (T): H 9.011 9.011 8.748 0.263 RESID 55 (V): N 125.268 125.268 127.594 -2.326 RESID 55 (V): HA 4.382 4.382 4.185 0.197 RESID 55 (V): CA 57.834 57.834 60.564 -2.730 RESID 55 (V): CB 32.223 32.223 30.106 2.117 RESID 55 (V): H 8.122 8.122 8.657 -0.535 RESID 56 (T): N 125.548 125.548 124.440 1.108 RESID 56 (T): C 173.901 173.901 173.242 0.659 RESID 56 (T): CA 61.272 61.272 61.186 0.086 RESID 56 (T): H 8.306 8.306 7.980 0.326 N HA C CA CB H RESID 3 (T): -0.564 0.111 0.300 0.174 2.787 0.001 RESID 4 (Y): -0.469 0.488 -1.437 -1.193 3.589 0.829 RESID 5 (K): -0.724 0.512 -2.638 -1.286 -4.036 0.518 RESID 6 (L): 0.984 -0.064 -0.786 -0.739 ----- -0.111 RESID 7 (I): 0.325 -0.328 0.329 0.370 -1.567 0.242 RESID 8 (L): -1.799 0.178 -0.562 -0.270 -0.231 0.179 RESID 9 (N): 2.908 0.204 1.052 -0.919 -2.197 -0.025 RESID 10 (G): 2.278 ----- -0.914 0.963 ----- 0.088 RESID 11 (K): 4.532 -0.283 2.427 1.514 -0.004 1.097 RESID 12 (T): -3.736 -0.083 -0.431 -0.666 -0.321 0.772 RESID 13 (L): 7.214 -0.537 -1.185 1.413 -1.939 -0.371 RESID 14 (K): 7.254 0.177 0.704 -1.248 -1.484 -0.086 RESID 15 (G): 4.025 ----- -1.204 -0.190 ----- -0.089 RESID 16 (E): -0.909 0.130 0.154 -0.805 1.302 -0.130 RESID 17 (T): -0.380 -0.206 -0.772 0.020 -1.982 -0.172 RESID 18 (T): 0.930 0.497 0.091 -1.252 1.274 -0.453 RESID 19 (T): -2.139 -0.165 -1.895 0.484 -1.357 0.357 RESID 20 (E): 1.904 0.349 0.960 -0.441 -0.520 -0.666 RESID 21 (A): 1.770 0.089 1.709 -0.332 2.278 0.922 RESID 22 (V): -1.321 0.019 -0.833 0.205 -0.371 -0.032 RESID 23 (D): 0.017 -0.304 -1.440 -1.031 -0.465 -0.555 RESID 24 (A): -0.089 -0.184 0.462 -0.806 -0.790 -0.314 RESID 25 (A): 1.249 -0.132 1.062 -0.638 -0.111 -0.489 RESID 26 (T): 2.907 0.008 -0.552 0.443 -1.548 0.776 RESID 27 (A): 1.438 -1.008 -2.306 -1.017 -0.632 -0.995 RESID 28 (E): 0.159 -1.114 -1.797 0.032 3.144 -0.100 RESID 29 (K): 0.278 -0.250 0.192 0.658 -0.309 -0.698 RESID 30 (V): 1.958 -0.104 1.572 -0.333 -0.144 -1.044 RESID 31 (F): 5.318 ----- 0.772 -4.927 ----- -0.372 RESID 32 (K): 4.284 0.116 0.952 -0.284 -0.296 1.491 RESID 33 (Q): 3.195 -0.011 -1.372 -0.587 -0.692 -0.575 RESID 34 (Y): 2.448 -0.014 1.745 0.843 0.672 -0.210 RESID 35 (A): 3.441 0.235 -5.192 1.101 -0.506 0.702 RESID 36 (N): 1.733 -0.073 1.094 0.838 0.090 -0.310 RESID 37 (D): 3.368 -0.167 -1.093 0.200 0.888 0.312 RESID 38 (N): 1.048 -0.200 -1.581 1.153 ----- -0.590 RESID 39 (G): 2.081 ----- 3.769 0.952 ----- 0.110 RESID 40 (V): 4.101 -0.298 -0.099 0.833 -1.572 0.131 RESID 41 (D): 8.689 -0.122 -0.631 -0.316 -1.684 0.254 RESID 42 (G): 2.104 ----- -1.026 -0.236 ----- -0.566 RESID 43 (E): 0.286 -0.119 0.361 0.993 0.224 -0.485 RESID 44 (W): 2.135 0.238 0.114 0.699 1.508 0.274 RESID 45 (T): -2.505 -0.197 -0.749 -0.920 0.922 0.624 RESID 46 (Y): 0.192 -0.707 -1.250 2.019 -0.956 0.492 RESID 47 (D): 7.254 -0.330 -1.692 -0.288 0.021 -1.188 RESID 48 (D): -0.082 -0.442 1.089 -0.044 0.536 -0.287 RESID 49 (A): -0.906 -0.124 -0.045 0.386 -0.587 -0.002 RESID 50 (T): -6.591 0.039 0.508 -3.221 -0.023 -1.361 RESID 51 (K): 8.724 0.124 -0.165 0.012 4.286 -0.335 RESID 52 (T): 2.830 0.020 1.545 2.020 -8.900 -0.831 RESID 53 (F): 9.546 0.312 0.576 0.633 0.649 1.083 RESID 54 (T): -4.480 0.058 -0.793 0.209 -4.863 0.263 RESID 55 (V): -2.326 0.197 ----- -2.730 2.117 -0.535 RESID 56 (T): 1.108 ----- 0.659 0.086 ----- 0.326 DATA CS_STAT_INFO N RMS: 3.647 ppm Count: 55 Average Difference: -1.673 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 58 Average Difference: 0.054 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.500 ppm Count: 54 Average Difference: 0.125 +/- 1.508 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 55 Average Difference: 0.143 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 2.171 ppm Count: 46 Average Difference: 0.300 +/- 2.174 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 55 Average Difference: 0.039 +/- 0.599 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 108.941 4.809 RESID 2 (G): C 176.605 176.605 172.999 3.606 RESID 2 (G): CA 44.589 44.589 45.410 -0.821 RESID 2 (G): H 8.454 8.454 8.590 -0.136 RESID 3 (T): N 118.182 118.182 116.499 1.683 RESID 3 (T): HA 4.594 4.594 4.684 -0.090 RESID 3 (T): C 173.943 173.943 173.648 0.295 RESID 3 (T): CA 62.633 62.633 62.125 0.508 RESID 3 (T): CB 72.413 72.413 70.327 2.086 RESID 3 (T): H 8.076 8.076 7.931 0.145 RESID 4 (Y): N 128.256 128.256 126.803 1.453 RESID 4 (Y): HA 5.271 5.271 4.768 0.503 RESID 4 (Y): C 174.213 174.213 176.024 -1.811 RESID 4 (Y): CA 56.625 56.625 57.342 -0.717 RESID 4 (Y): CB 42.657 42.657 40.151 2.506 RESID 4 (Y): H 9.273 9.273 8.953 0.320 RESID 5 (K): N 124.678 124.678 123.493 1.185 RESID 5 (K): HA 5.169 5.169 4.415 0.754 RESID 5 (K): C 172.616 172.616 175.367 -2.751 RESID 5 (K): CA 54.875 54.875 56.089 -1.214 RESID 5 (K): CB 28.908 28.908 32.865 -3.957 RESID 5 (K): H 9.075 9.075 8.752 0.323 RESID 6 (L): N 128.375 128.375 128.696 -0.321 RESID 6 (L): HA 4.839 4.839 4.685 0.154 RESID 6 (L): C 174.425 174.425 174.880 -0.455 RESID 6 (L): CA 52.459 52.459 53.775 -1.316 RESID 6 (L): H 8.541 8.541 8.026 0.515 RESID 7 (I): N 128.123 128.123 127.855 0.268 RESID 7 (I): HA 4.221 4.221 4.661 -0.440 RESID 7 (I): C 174.566 174.566 174.304 0.262 RESID 7 (I): CA 60.226 60.226 59.944 0.282 RESID 7 (I): CB 37.977 37.977 40.453 -2.475 RESID 7 (I): H 9.020 9.020 9.192 -0.172 RESID 8 (L): N 127.628 127.628 128.928 -1.300 RESID 8 (L): HA 4.383 4.383 4.571 -0.188 RESID 8 (L): C 174.640 174.640 175.067 -0.427 RESID 8 (L): CA 54.428 54.428 54.082 0.346 RESID 8 (L): CB 42.014 42.014 42.672 -0.658 RESID 8 (L): H 8.640 8.640 9.070 -0.430 RESID 9 (N): N 128.380 128.380 124.690 3.690 RESID 9 (N): HA 5.214 5.214 5.007 0.207 RESID 9 (N): C 175.683 175.683 174.181 1.502 RESID 9 (N): CA 50.778 50.778 52.064 -1.286 RESID 9 (N): CB 37.691 37.691 40.112 -2.421 RESID 9 (N): H 8.830 8.830 7.984 0.846 RESID 10 (G): N 111.563 111.563 109.222 2.341 RESID 10 (G): C 173.311 173.311 174.762 -1.451 RESID 10 (G): CA 44.735 44.735 43.617 1.118 RESID 10 (G): H 7.831 7.831 7.751 0.080 RESID 11 (K): N 122.942 122.942 120.230 2.712 RESID 11 (K): HA 3.990 3.990 4.184 -0.194 RESID 11 (K): C 178.822 178.822 176.442 2.380 RESID 11 (K): CA 58.885 58.885 57.819 1.066 RESID 11 (K): CB 32.330 32.330 32.245 0.085 RESID 11 (K): H 9.419 9.419 8.816 0.603 RESID 12 (T): N 110.192 110.192 112.249 -2.057 RESID 12 (T): HA 4.312 4.312 4.327 -0.016 RESID 12 (T): C 173.575 173.575 173.381 0.194 RESID 12 (T): CA 61.517 61.517 62.459 -0.943 RESID 12 (T): CB 69.598 69.598 69.505 0.093 RESID 12 (T): H 8.743 8.743 8.090 0.653 RESID 13 (L): N 127.300 127.300 119.308 7.992 RESID 13 (L): HA 4.401 4.401 4.922 -0.521 RESID 13 (L): C 173.148 173.148 174.416 -1.268 RESID 13 (L): CA 54.953 54.953 53.166 1.787 RESID 13 (L): CB 43.166 43.166 44.790 -1.624 RESID 13 (L): H 7.273 7.273 7.574 -0.301 RESID 14 (K): N 125.544 125.544 119.131 6.413 RESID 14 (K): HA 5.097 5.097 4.916 0.181 RESID 14 (K): C 176.255 176.255 175.193 1.062 RESID 14 (K): CA 53.661 53.661 55.075 -1.414 RESID 14 (K): CB 34.743 34.743 36.532 -1.789 RESID 14 (K): H 8.062 8.062 8.307 -0.245 RESID 15 (G): N 111.144 111.144 107.679 3.465 RESID 15 (G): C 171.151 171.151 171.945 -0.794 RESID 15 (G): CA 45.006 45.006 45.337 -0.331 RESID 15 (G): H 8.349 8.349 8.142 0.207 RESID 16 (E): N 120.581 120.581 121.342 -0.761 RESID 16 (E): HA 5.546 5.546 5.476 0.070 RESID 16 (E): C 175.034 175.034 174.849 0.185 RESID 16 (E): CA 54.528 54.528 55.355 -0.827 RESID 16 (E): CB 33.817 33.817 32.320 1.497 RESID 16 (E): H 8.346 8.346 8.523 -0.177 RESID 17 (T): N 117.658 117.658 118.050 -0.392 RESID 17 (T): HA 4.622 4.622 4.819 -0.197 RESID 17 (T): C 171.834 171.834 172.666 -0.832 RESID 17 (T): CA 60.610 60.610 60.833 -0.223 RESID 17 (T): CB 69.030 69.030 70.737 -1.708 RESID 17 (T): H 8.636 8.636 8.398 0.238 RESID 18 (T): N 113.707 113.707 113.519 0.188 RESID 18 (T): HA 5.794 5.794 4.877 0.917 RESID 18 (T): C 173.871 173.871 173.875 -0.004 RESID 18 (T): CA 59.750 59.750 61.228 -1.478 RESID 18 (T): CB 73.077 73.077 71.198 1.879 RESID 18 (T): H 7.970 7.970 8.341 -0.371 RESID 19 (T): N 116.670 116.670 119.629 -2.959 RESID 19 (T): HA 4.606 4.606 4.790 -0.184 RESID 19 (T): C 171.009 171.009 173.271 -2.262 RESID 19 (T): CA 62.179 62.179 61.689 0.490 RESID 19 (T): CB 70.463 70.463 71.471 -1.008 RESID 19 (T): H 9.018 9.018 8.817 0.201 RESID 20 (E): N 126.491 126.491 124.078 2.413 RESID 20 (E): HA 5.528 5.528 4.884 0.644 RESID 20 (E): C 176.205 176.205 175.427 0.778 RESID 20 (E): CA 54.574 54.574 55.260 -0.686 RESID 20 (E): CB 30.757 30.757 31.017 -0.260 RESID 20 (E): H 7.922 7.922 8.423 -0.501 RESID 21 (A): N 126.835 126.835 123.541 3.294 RESID 21 (A): HA 4.740 4.740 4.597 0.143 RESID 21 (A): C 177.223 177.223 175.918 1.305 RESID 21 (A): CA 50.945 50.945 51.375 -0.430 RESID 21 (A): CB 23.578 23.578 21.380 2.198 RESID 21 (A): H 9.183 9.183 8.122 1.061 RESID 22 (V): N 117.316 117.316 119.214 -1.898 RESID 22 (V): HA 4.137 4.137 3.964 0.173 RESID 22 (V): C 174.432 174.432 174.943 -0.511 RESID 22 (V): CA 63.321 63.321 63.926 -0.605 RESID 22 (V): CB 32.120 32.120 32.373 -0.253 RESID 22 (V): H 8.519 8.519 8.483 0.036 RESID 23 (D): N 116.395 116.395 115.065 1.330 RESID 23 (D): HA 4.580 4.580 4.979 -0.399 RESID 23 (D): C 174.391 174.391 175.677 -1.286 RESID 23 (D): CA 52.345 52.345 53.532 -1.187 RESID 23 (D): CB 42.149 42.149 42.784 -0.635 RESID 23 (D): H 7.191 7.191 7.733 -0.542 RESID 24 (A): N 123.019 123.019 123.439 -0.420 RESID 24 (A): HA 3.349 3.349 3.606 -0.257 RESID 24 (A): C 179.001 179.001 178.366 0.635 RESID 24 (A): CA 54.346 54.346 55.260 -0.914 RESID 24 (A): CB 17.327 17.327 18.159 -0.832 RESID 24 (A): H 8.315 8.315 8.286 0.029 RESID 25 (A): N 122.203 122.203 119.983 2.220 RESID 25 (A): HA 3.891 3.891 4.075 -0.184 RESID 25 (A): C 180.736 180.736 179.695 1.041 RESID 25 (A): CA 54.646 54.646 54.994 -0.348 RESID 25 (A): CB 17.623 17.623 17.855 -0.232 RESID 25 (A): H 7.982 7.982 8.314 -0.332 RESID 26 (T): N 118.231 118.231 115.634 2.597 RESID 26 (T): HA 3.973 3.973 3.981 -0.008 RESID 26 (T): C 175.969 175.969 176.373 -0.404 RESID 26 (T): CA 66.690 66.690 66.208 0.482 RESID 26 (T): CB 66.977 66.977 68.653 -1.676 RESID 26 (T): H 8.258 8.258 7.492 0.766 RESID 27 (A): N 125.522 125.522 124.262 1.260 RESID 27 (A): HA 3.008 3.008 3.844 -0.836 RESID 27 (A): C 176.928 176.928 178.865 -1.937 RESID 27 (A): CA 54.544 54.544 55.636 -1.092 RESID 27 (A): CB 17.299 17.299 18.076 -0.777 RESID 27 (A): H 6.992 6.992 7.969 -0.977 RESID 28 (E): N 118.584 118.584 118.500 0.084 RESID 28 (E): HA 2.575 2.575 3.698 -1.123 RESID 28 (E): C 177.127 177.127 179.035 -1.908 RESID 28 (E): CA 59.522 59.522 59.616 -0.094 RESID 28 (E): CB 32.612 32.612 29.612 3.000 RESID 28 (E): H 8.284 8.284 8.500 -0.216 RESID 29 (K): N 118.504 118.504 118.060 0.444 RESID 29 (K): HA 3.654 3.654 3.995 -0.341 RESID 29 (K): C 179.844 179.844 179.273 0.571 RESID 29 (K): CA 59.589 59.589 58.727 0.862 RESID 29 (K): CB 32.200 32.200 32.638 -0.438 RESID 29 (K): H 6.861 6.861 7.553 -0.692 RESID 30 (V): N 122.501 122.501 120.130 2.371 RESID 30 (V): HA 3.550 3.550 3.628 -0.078 RESID 30 (V): C 179.643 179.643 178.278 1.365 RESID 30 (V): CA 65.870 65.870 66.147 -0.277 RESID 30 (V): CB 31.729 31.729 31.872 -0.143 RESID 30 (V): H 7.203 7.203 8.211 -1.008 RESID 31 (F): N 122.601 122.601 117.783 4.818 RESID 31 (F): C 178.161 178.161 177.178 0.983 RESID 31 (F): CA 55.903 55.903 60.666 -4.763 RESID 31 (F): H 8.398 8.398 8.709 -0.311 RESID 32 (K): N 124.739 124.739 120.930 3.809 RESID 32 (K): HA 4.085 4.085 3.525 0.560 RESID 32 (K): C 179.432 179.432 178.440 0.992 RESID 32 (K): CA 59.714 59.714 60.369 -0.655 RESID 32 (K): CB 31.660 31.660 31.868 -0.208 RESID 32 (K): H 9.078 9.078 7.670 1.407 RESID 33 (Q): N 121.561 121.561 117.374 4.187 RESID 33 (Q): HA 3.986 3.986 3.953 0.033 RESID 33 (Q): C 176.867 176.867 178.303 -1.436 RESID 33 (Q): CA 58.531 58.531 58.803 -0.272 RESID 33 (Q): CB 27.914 27.914 28.573 -0.659 RESID 33 (Q): H 7.325 7.325 7.630 -0.305 RESID 34 (Y): N 122.729 122.729 120.573 2.156 RESID 34 (Y): HA 4.206 4.206 4.054 0.152 RESID 34 (Y): C 178.875 178.875 177.247 1.628 RESID 34 (Y): CA 61.673 61.673 61.012 0.661 RESID 34 (Y): CB 38.779 38.779 38.137 0.642 RESID 34 (Y): H 8.165 8.165 8.096 0.069 RESID 35 (A): N 124.565 124.565 120.710 3.855 RESID 35 (A): HA 3.754 3.754 3.410 0.344 RESID 35 (A): C 174.251 174.251 179.431 -5.180 RESID 35 (A): CA 56.260 56.260 55.171 1.089 RESID 35 (A): CB 17.622 17.622 18.067 -0.445 RESID 35 (A): H 9.126 9.126 8.827 0.299 RESID 36 (N): N 119.406 119.406 116.798 2.608 RESID 36 (N): HA 4.370 4.370 4.596 -0.226 RESID 36 (N): C 179.225 179.225 178.229 0.996 RESID 36 (N): CA 56.845 56.845 55.704 1.141 RESID 36 (N): CB 38.724 38.724 38.694 0.030 RESID 36 (N): H 8.156 8.156 8.194 -0.038 RESID 37 (D): N 123.289 123.289 120.393 2.896 RESID 37 (D): HA 4.291 4.291 4.441 -0.150 RESID 37 (D): C 176.917 176.917 177.994 -1.077 RESID 37 (D): CA 56.791 56.791 56.528 0.263 RESID 37 (D): CB 41.927 41.927 41.022 0.905 RESID 37 (D): H 8.854 8.854 8.260 0.594 RESID 38 (N): N 117.154 117.154 116.132 1.022 RESID 38 (N): HA 4.528 4.528 4.613 -0.085 RESID 38 (N): C 173.809 173.809 175.757 -1.948 RESID 38 (N): CA 53.604 53.604 53.294 0.310 RESID 38 (N): H 7.302 7.302 7.881 -0.579 RESID 39 (G): N 109.931 109.931 107.450 2.481 RESID 39 (G): C 177.482 177.482 173.763 3.719 RESID 39 (G): CA 46.647 46.647 45.316 1.331 RESID 39 (G): H 7.716 7.716 7.657 0.059 RESID 40 (V): N 122.793 122.793 120.511 2.282 RESID 40 (V): HA 4.099 4.099 4.281 -0.182 RESID 40 (V): C 173.752 173.752 174.085 -0.333 RESID 40 (V): CA 61.738 61.738 61.316 0.422 RESID 40 (V): CB 32.918 32.918 33.455 -0.537 RESID 40 (V): H 8.027 8.027 7.663 0.364 RESID 41 (D): N 129.935 129.935 125.008 4.927 RESID 41 (D): HA 4.825 4.825 5.077 -0.252 RESID 41 (D): C 174.270 174.270 174.781 -0.511 RESID 41 (D): CA 52.473 52.473 52.535 -0.062 RESID 41 (D): CB 42.513 42.513 44.514 -2.001 RESID 41 (D): H 8.588 8.588 8.352 0.236 RESID 42 (G): N 109.126 109.126 107.401 1.725 RESID 42 (G): C 171.778 171.778 172.550 -0.772 RESID 42 (G): CA 45.243 45.243 45.349 -0.106 RESID 42 (G): H 7.672 7.672 8.212 -0.540 RESID 43 (E): N 122.448 122.448 121.462 0.986 RESID 43 (E): HA 4.628 4.628 4.545 0.083 RESID 43 (E): C 176.874 176.874 176.176 0.698 RESID 43 (E): CA 55.350 55.350 55.823 -0.473 RESID 43 (E): CB 31.207 31.207 30.905 0.302 RESID 43 (E): H 8.089 8.089 8.179 -0.090 RESID 44 (W): N 130.232 130.232 127.089 3.143 RESID 44 (W): HA 5.313 5.313 5.039 0.274 RESID 44 (W): C 176.867 176.867 175.830 1.037 RESID 44 (W): CA 57.688 57.688 56.852 0.836 RESID 44 (W): CB 30.268 30.268 29.724 0.544 RESID 44 (W): H 9.284 9.284 8.857 0.427 RESID 45 (T): N 116.544 116.544 118.773 -2.229 RESID 45 (T): HA 4.626 4.626 4.526 0.100 RESID 45 (T): C 172.518 172.518 172.386 0.132 RESID 45 (T): CA 60.392 60.392 60.910 -0.518 RESID 45 (T): CB 72.517 72.517 71.636 0.881 RESID 45 (T): H 9.192 9.192 8.347 0.845 RESID 46 (Y): N 122.420 122.420 120.559 1.861 RESID 46 (Y): HA 4.375 4.375 4.661 -0.286 RESID 46 (Y): C 173.077 173.077 174.020 -0.943 RESID 46 (Y): CA 56.663 56.663 54.988 1.675 RESID 46 (Y): CB 38.701 38.701 40.488 -1.787 RESID 46 (Y): H 8.512 8.512 7.650 0.862 RESID 47 (D): N 130.329 130.329 123.096 7.233 RESID 47 (D): HA 4.520 4.520 4.778 -0.258 RESID 47 (D): C 174.266 174.266 176.187 -1.921 RESID 47 (D): CA 51.864 51.864 51.956 -0.092 RESID 47 (D): CB 42.670 42.670 42.108 0.562 RESID 47 (D): H 7.613 7.613 8.575 -0.962 RESID 48 (D): N 126.699 126.699 126.803 -0.104 RESID 48 (D): HA 4.019 4.019 4.625 -0.606 RESID 48 (D): C 177.981 177.981 176.469 1.512 RESID 48 (D): CA 56.198 56.198 56.473 -0.275 RESID 48 (D): CB 41.614 41.614 40.549 1.065 RESID 48 (D): H 8.422 8.422 8.977 -0.555 RESID 49 (A): N 121.819 121.819 123.674 -1.855 RESID 49 (A): HA 4.021 4.021 4.225 -0.204 RESID 49 (A): C 179.522 179.522 179.524 -0.002 RESID 49 (A): CA 54.829 54.829 54.397 0.432 RESID 49 (A): CB 18.168 18.168 18.947 -0.779 RESID 49 (A): H 8.202 8.202 8.209 -0.007 RESID 50 (T): N 105.089 105.089 111.466 -6.377 RESID 50 (T): HA 4.318 4.318 4.286 0.032 RESID 50 (T): C 174.943 174.943 174.381 0.562 RESID 50 (T): CA 60.343 60.343 63.455 -3.112 RESID 50 (T): CB 69.532 69.532 69.538 -0.006 RESID 50 (T): H 6.890 6.890 8.478 -1.588 RESID 51 (K): N 125.512 125.512 116.820 8.692 RESID 51 (K): HA 4.079 4.079 4.091 -0.012 RESID 51 (K): C 174.733 174.733 175.089 -0.356 RESID 51 (K): CA 57.119 57.119 57.167 -0.048 RESID 51 (K): CB 33.975 33.975 29.663 4.312 RESID 51 (K): H 7.764 7.764 7.887 -0.123 RESID 52 (T): N 112.742 112.742 109.826 2.916 RESID 52 (T): HA 5.437 5.437 5.337 0.100 RESID 52 (T): C 174.733 174.733 172.963 1.770 RESID 52 (T): CA 62.078 62.078 60.356 1.722 RESID 52 (T): CB 63.076 63.076 72.376 -9.300 RESID 52 (T): H 7.261 7.261 8.334 -1.073 RESID 53 (F): N 132.937 132.937 122.966 9.971 RESID 53 (F): HA 5.641 5.641 5.049 0.592 RESID 53 (F): C 174.377 174.377 173.654 0.723 RESID 53 (F): CA 56.995 56.995 56.956 0.038 RESID 53 (F): CB 42.679 42.679 42.359 0.320 RESID 53 (F): H 10.363 10.363 9.359 1.004 RESID 54 (T): N 119.069 119.069 123.586 -4.517 RESID 54 (T): HA 5.140 5.140 5.109 0.031 RESID 54 (T): C 172.417 172.417 174.176 -1.759 RESID 54 (T): CA 61.408 61.408 61.040 0.368 RESID 54 (T): CB 65.839 65.839 70.593 -4.753 RESID 54 (T): H 9.011 9.011 8.696 0.315 RESID 55 (V): N 125.268 125.268 129.664 -4.396 RESID 55 (V): HA 4.382 4.382 3.567 0.815 RESID 55 (V): CA 57.834 57.834 61.464 -3.630 RESID 55 (V): CB 32.223 32.223 29.746 2.477 RESID 55 (V): H 8.122 8.122 8.741 -0.619 RESID 56 (T): N 125.548 125.548 123.400 2.148 RESID 56 (T): C 173.901 173.901 173.846 0.055 RESID 56 (T): CA 61.272 61.272 61.352 -0.080 RESID 56 (T): H 8.306 8.306 7.897 0.409 N HA C CA CB H RESID 3 (T): 1.683 -0.090 0.295 0.508 2.086 0.145 RESID 4 (Y): 1.453 0.503 -1.811 -0.717 2.506 0.320 RESID 5 (K): 1.185 0.754 -2.751 -1.214 -3.957 0.323 RESID 6 (L): -0.321 0.154 -0.455 -1.316 ----- 0.515 RESID 7 (I): 0.268 -0.440 0.262 0.282 -2.475 -0.172 RESID 8 (L): -1.300 -0.188 -0.427 0.346 -0.658 -0.430 RESID 9 (N): 3.690 0.207 1.502 -1.286 -2.421 0.846 RESID 10 (G): 2.341 ----- -1.451 1.118 ----- 0.080 RESID 11 (K): 2.712 -0.194 2.380 1.066 0.085 0.603 RESID 12 (T): -2.057 -0.016 0.194 -0.943 0.093 0.653 RESID 13 (L): 7.992 -0.521 -1.268 1.787 -1.624 -0.301 RESID 14 (K): 6.413 0.181 1.062 -1.414 -1.789 -0.245 RESID 15 (G): 3.465 ----- -0.794 -0.331 ----- 0.207 RESID 16 (E): -0.761 0.070 0.185 -0.827 1.497 -0.177 RESID 17 (T): -0.392 -0.197 -0.832 -0.223 -1.708 0.238 RESID 18 (T): 0.188 0.917 -0.004 -1.478 1.879 -0.371 RESID 19 (T): -2.959 -0.184 -2.262 0.490 -1.008 0.201 RESID 20 (E): 2.413 0.644 0.778 -0.686 -0.260 -0.501 RESID 21 (A): 3.294 0.143 1.305 -0.430 2.198 1.061 RESID 22 (V): -1.898 0.173 -0.511 -0.605 -0.253 0.036 RESID 23 (D): 1.330 -0.399 -1.286 -1.187 -0.635 -0.542 RESID 24 (A): -0.420 -0.257 0.635 -0.914 -0.832 0.029 RESID 25 (A): 2.220 -0.184 1.041 -0.348 -0.232 -0.332 RESID 26 (T): 2.597 -0.008 -0.404 0.482 -1.676 0.766 RESID 27 (A): 1.260 -0.836 -1.937 -1.092 -0.777 -0.977 RESID 28 (E): 0.084 -1.123 -1.908 -0.094 3.000 -0.216 RESID 29 (K): 0.444 -0.341 0.571 0.862 -0.438 -0.692 RESID 30 (V): 2.371 -0.078 1.365 -0.277 -0.143 -1.008 RESID 31 (F): 4.818 ----- 0.983 -4.763 ----- -0.311 RESID 32 (K): 3.809 0.560 0.992 -0.655 -0.208 1.407 RESID 33 (Q): 4.187 0.033 -1.436 -0.272 -0.659 -0.305 RESID 34 (Y): 2.156 0.152 1.628 0.661 0.642 0.069 RESID 35 (A): 3.855 0.344 -5.180 1.089 -0.445 0.299 RESID 36 (N): 2.608 -0.226 0.996 1.141 0.030 -0.038 RESID 37 (D): 2.896 -0.150 -1.077 0.263 0.905 0.594 RESID 38 (N): 1.022 -0.085 -1.948 0.310 ----- -0.579 RESID 39 (G): 2.481 ----- 3.719 1.331 ----- 0.059 RESID 40 (V): 2.282 -0.182 -0.333 0.422 -0.537 0.364 RESID 41 (D): 4.927 -0.252 -0.511 -0.062 -2.001 0.236 RESID 42 (G): 1.725 ----- -0.772 -0.106 ----- -0.540 RESID 43 (E): 0.986 0.083 0.698 -0.473 0.302 -0.090 RESID 44 (W): 3.143 0.274 1.037 0.836 0.544 0.427 RESID 45 (T): -2.229 0.100 0.132 -0.518 0.881 0.845 RESID 46 (Y): 1.861 -0.286 -0.943 1.675 -1.787 0.862 RESID 47 (D): 7.233 -0.258 -1.921 -0.092 0.562 -0.962 RESID 48 (D): -0.104 -0.606 1.512 -0.275 1.065 -0.555 RESID 49 (A): -1.855 -0.204 -0.002 0.432 -0.779 -0.007 RESID 50 (T): -6.377 0.032 0.562 -3.112 -0.006 -1.588 RESID 51 (K): 8.692 -0.012 -0.356 -0.048 4.312 -0.123 RESID 52 (T): 2.916 0.100 1.770 1.722 -9.300 -1.073 RESID 53 (F): 9.971 0.592 0.723 0.038 0.320 1.004 RESID 54 (T): -4.517 0.031 -1.759 0.368 -4.753 0.315 RESID 55 (V): -4.396 0.815 ----- -3.630 2.477 -0.619 RESID 56 (T): 2.148 ----- 0.055 -0.080 ----- 0.409 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 55 Average Difference: -1.752 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 58 Average Difference: -0.001 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.546 ppm Count: 54 Average Difference: 0.081 +/- 1.558 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 55 Average Difference: 0.237 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 2.185 ppm Count: 46 Average Difference: 0.347 +/- 2.181 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 55 Average Difference: -0.000 +/- 0.597 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 109.062 4.688 RESID 2 (G): C 176.605 176.605 173.566 3.039 RESID 2 (G): CA 44.589 44.589 44.604 -0.015 RESID 2 (G): H 8.454 8.454 8.535 -0.081 RESID 3 (T): N 118.182 118.182 118.438 -0.256 RESID 3 (T): HA 4.594 4.594 4.654 -0.060 RESID 3 (T): C 173.943 173.943 173.846 0.097 RESID 3 (T): CA 62.633 62.633 62.546 0.087 RESID 3 (T): CB 72.413 72.413 69.341 3.072 RESID 3 (T): H 8.076 8.076 8.127 -0.051 RESID 4 (Y): N 128.256 128.256 127.388 0.868 RESID 4 (Y): HA 5.271 5.271 4.610 0.661 RESID 4 (Y): C 174.213 174.213 175.106 -0.893 RESID 4 (Y): CA 56.625 56.625 57.745 -1.120 RESID 4 (Y): CB 42.657 42.657 39.633 3.024 RESID 4 (Y): H 9.273 9.273 9.006 0.267 RESID 5 (K): N 124.678 124.678 124.888 -0.210 RESID 5 (K): HA 5.169 5.169 4.719 0.450 RESID 5 (K): C 172.616 172.616 175.122 -2.506 RESID 5 (K): CA 54.875 54.875 56.116 -1.241 RESID 5 (K): CB 28.908 28.908 33.281 -4.373 RESID 5 (K): H 9.075 9.075 8.505 0.570 RESID 6 (L): N 128.375 128.375 128.072 0.303 RESID 6 (L): HA 4.839 4.839 5.167 -0.328 RESID 6 (L): C 174.425 174.425 175.085 -0.660 RESID 6 (L): CA 52.459 52.459 53.128 -0.669 RESID 6 (L): H 8.541 8.541 8.733 -0.192 RESID 7 (I): N 128.123 128.123 127.875 0.248 RESID 7 (I): HA 4.221 4.221 4.731 -0.510 RESID 7 (I): C 174.566 174.566 174.221 0.345 RESID 7 (I): CA 60.226 60.226 59.770 0.457 RESID 7 (I): CB 37.977 37.977 40.814 -2.837 RESID 7 (I): H 9.020 9.020 8.929 0.091 RESID 8 (L): N 127.628 127.628 127.321 0.307 RESID 8 (L): HA 4.383 4.383 4.436 -0.053 RESID 8 (L): C 174.640 174.640 174.988 -0.348 RESID 8 (L): CA 54.428 54.428 54.143 0.285 RESID 8 (L): CB 42.014 42.014 44.188 -2.174 RESID 8 (L): H 8.640 8.640 8.823 -0.183 RESID 9 (N): N 128.380 128.380 125.282 3.098 RESID 9 (N): HA 5.214 5.214 5.047 0.167 RESID 9 (N): C 175.683 175.683 174.043 1.640 RESID 9 (N): CA 50.778 50.778 52.324 -1.546 RESID 9 (N): CB 37.691 37.691 40.600 -2.909 RESID 9 (N): H 8.830 8.830 8.744 0.086 RESID 10 (G): N 111.563 111.563 109.203 2.360 RESID 10 (G): C 173.311 173.311 174.702 -1.391 RESID 10 (G): CA 44.735 44.735 43.589 1.146 RESID 10 (G): H 7.831 7.831 8.030 -0.199 RESID 11 (K): N 122.942 122.942 121.287 1.655 RESID 11 (K): HA 3.990 3.990 4.071 -0.081 RESID 11 (K): C 178.822 178.822 176.858 1.964 RESID 11 (K): CA 58.885 58.885 58.392 0.493 RESID 11 (K): CB 32.330 32.330 31.941 0.389 RESID 11 (K): H 9.419 9.419 8.811 0.608 RESID 12 (T): N 110.192 110.192 106.790 3.402 RESID 12 (T): HA 4.312 4.312 4.329 -0.017 RESID 12 (T): C 173.575 173.575 173.712 -0.137 RESID 12 (T): CA 61.517 61.517 62.103 -0.586 RESID 12 (T): CB 69.598 69.598 69.957 -0.359 RESID 12 (T): H 8.743 8.743 7.958 0.785 RESID 13 (L): N 127.300 127.300 118.967 8.333 RESID 13 (L): HA 4.401 4.401 4.868 -0.467 RESID 13 (L): C 173.148 173.148 174.364 -1.216 RESID 13 (L): CA 54.953 54.953 53.435 1.518 RESID 13 (L): CB 43.166 43.166 45.072 -1.907 RESID 13 (L): H 7.273 7.273 7.548 -0.275 RESID 14 (K): N 125.544 125.544 119.689 5.855 RESID 14 (K): HA 5.097 5.097 4.962 0.135 RESID 14 (K): C 176.255 176.255 175.203 1.052 RESID 14 (K): CA 53.661 53.661 54.864 -1.202 RESID 14 (K): CB 34.743 34.743 36.515 -1.772 RESID 14 (K): H 8.062 8.062 8.324 -0.262 RESID 15 (G): N 111.144 111.144 107.581 3.563 RESID 15 (G): C 171.151 171.151 172.023 -0.872 RESID 15 (G): CA 45.006 45.006 44.989 0.017 RESID 15 (G): H 8.349 8.349 8.196 0.153 RESID 16 (E): N 120.581 120.581 121.724 -1.143 RESID 16 (E): HA 5.546 5.546 5.336 0.210 RESID 16 (E): C 175.034 175.034 174.891 0.143 RESID 16 (E): CA 54.528 54.528 55.108 -0.580 RESID 16 (E): CB 33.817 33.817 32.141 1.676 RESID 16 (E): H 8.346 8.346 8.443 -0.097 RESID 17 (T): N 117.658 117.658 117.245 0.413 RESID 17 (T): HA 4.622 4.622 4.826 -0.204 RESID 17 (T): C 171.834 171.834 172.660 -0.826 RESID 17 (T): CA 60.610 60.610 59.957 0.653 RESID 17 (T): CB 69.030 69.030 70.972 -1.942 RESID 17 (T): H 8.636 8.636 8.822 -0.186 RESID 18 (T): N 113.707 113.707 114.276 -0.569 RESID 18 (T): HA 5.794 5.794 5.417 0.377 RESID 18 (T): C 173.871 173.871 173.843 0.028 RESID 18 (T): CA 59.750 59.750 61.299 -1.549 RESID 18 (T): CB 73.077 73.077 71.611 1.466 RESID 18 (T): H 7.970 7.970 8.545 -0.575 RESID 19 (T): N 116.670 116.670 119.492 -2.822 RESID 19 (T): HA 4.606 4.606 4.764 -0.158 RESID 19 (T): C 171.009 171.009 172.968 -1.959 RESID 19 (T): CA 62.179 62.179 61.659 0.520 RESID 19 (T): CB 70.463 70.463 70.924 -0.461 RESID 19 (T): H 9.018 9.018 8.463 0.555 RESID 20 (E): N 126.491 126.491 124.653 1.838 RESID 20 (E): HA 5.528 5.528 5.364 0.164 RESID 20 (E): C 176.205 176.205 174.920 1.285 RESID 20 (E): CA 54.574 54.574 54.962 -0.388 RESID 20 (E): CB 30.757 30.757 31.126 -0.369 RESID 20 (E): H 7.922 7.922 8.552 -0.630 RESID 21 (A): N 126.835 126.835 125.366 1.469 RESID 21 (A): HA 4.740 4.740 4.703 0.037 RESID 21 (A): C 177.223 177.223 175.584 1.639 RESID 21 (A): CA 50.945 50.945 51.160 -0.215 RESID 21 (A): CB 23.578 23.578 22.402 1.176 RESID 21 (A): H 9.183 9.183 8.495 0.688 RESID 22 (V): N 117.316 117.316 119.399 -2.083 RESID 22 (V): HA 4.137 4.137 3.941 0.196 RESID 22 (V): C 174.432 174.432 175.219 -0.787 RESID 22 (V): CA 63.321 63.321 64.015 -0.694 RESID 22 (V): CB 32.120 32.120 32.316 -0.196 RESID 22 (V): H 8.519 8.519 8.752 -0.233 RESID 23 (D): N 116.395 116.395 115.391 1.004 RESID 23 (D): HA 4.580 4.580 4.878 -0.297 RESID 23 (D): C 174.391 174.391 175.912 -1.521 RESID 23 (D): CA 52.345 52.345 53.206 -0.861 RESID 23 (D): CB 42.149 42.149 43.022 -0.873 RESID 23 (D): H 7.191 7.191 7.585 -0.394 RESID 24 (A): N 123.019 123.019 123.140 -0.121 RESID 24 (A): HA 3.349 3.349 3.327 0.022 RESID 24 (A): C 179.001 179.001 178.092 0.909 RESID 24 (A): CA 54.346 54.346 54.479 -0.133 RESID 24 (A): CB 17.327 17.327 18.302 -0.975 RESID 24 (A): H 8.315 8.315 8.490 -0.175 RESID 25 (A): N 122.203 122.203 121.064 1.139 RESID 25 (A): HA 3.891 3.891 4.162 -0.271 RESID 25 (A): C 180.736 180.736 179.555 1.181 RESID 25 (A): CA 54.646 54.646 54.809 -0.163 RESID 25 (A): CB 17.623 17.623 17.975 -0.352 RESID 25 (A): H 7.982 7.982 8.290 -0.308 RESID 26 (T): N 118.231 118.231 114.984 3.247 RESID 26 (T): HA 3.973 3.973 3.931 0.042 RESID 26 (T): C 175.969 175.969 176.296 -0.327 RESID 26 (T): CA 66.690 66.690 66.258 0.432 RESID 26 (T): CB 66.977 66.977 68.734 -1.757 RESID 26 (T): H 8.258 8.258 7.487 0.771 RESID 27 (A): N 125.522 125.522 123.974 1.548 RESID 27 (A): HA 3.008 3.008 4.027 -1.019 RESID 27 (A): C 176.928 176.928 179.224 -2.296 RESID 27 (A): CA 54.544 54.544 55.348 -0.804 RESID 27 (A): CB 17.299 17.299 18.000 -0.701 RESID 27 (A): H 6.992 6.992 7.606 -0.614 RESID 28 (E): N 118.584 118.584 118.612 -0.028 RESID 28 (E): HA 2.575 2.575 3.718 -1.143 RESID 28 (E): C 177.127 177.127 178.835 -1.708 RESID 28 (E): CA 59.522 59.522 59.649 -0.127 RESID 28 (E): CB 32.612 32.612 29.594 3.018 RESID 28 (E): H 8.284 8.284 8.711 -0.427 RESID 29 (K): N 118.504 118.504 118.007 0.497 RESID 29 (K): HA 3.654 3.654 3.947 -0.293 RESID 29 (K): C 179.844 179.844 179.338 0.506 RESID 29 (K): CA 59.589 59.589 58.599 0.990 RESID 29 (K): CB 32.200 32.200 32.665 -0.465 RESID 29 (K): H 6.861 6.861 7.414 -0.553 RESID 30 (V): N 122.501 122.501 120.240 2.261 RESID 30 (V): HA 3.550 3.550 3.649 -0.099 RESID 30 (V): C 179.643 179.643 178.416 1.227 RESID 30 (V): CA 65.870 65.870 66.143 -0.273 RESID 30 (V): CB 31.729 31.729 31.903 -0.174 RESID 30 (V): H 7.203 7.203 8.248 -1.045 RESID 31 (F): N 122.601 122.601 117.337 5.264 RESID 31 (F): C 178.161 178.161 177.481 0.680 RESID 31 (F): CA 55.903 55.903 59.241 -3.338 RESID 31 (F): H 8.398 8.398 8.173 0.225 RESID 32 (K): N 124.739 124.739 120.818 3.921 RESID 32 (K): HA 4.085 4.085 3.984 0.101 RESID 32 (K): C 179.432 179.432 178.546 0.886 RESID 32 (K): CA 59.714 59.714 60.660 -0.946 RESID 32 (K): CB 31.660 31.660 32.111 -0.451 RESID 32 (K): H 9.078 9.078 7.853 1.225 RESID 33 (Q): N 121.561 121.561 117.629 3.932 RESID 33 (Q): HA 3.986 3.986 4.002 -0.016 RESID 33 (Q): C 176.867 176.867 178.332 -1.465 RESID 33 (Q): CA 58.531 58.531 59.012 -0.481 RESID 33 (Q): CB 27.914 27.914 28.622 -0.708 RESID 33 (Q): H 7.325 7.325 7.930 -0.605 RESID 34 (Y): N 122.729 122.729 120.214 2.515 RESID 34 (Y): HA 4.206 4.206 4.103 0.103 RESID 34 (Y): C 178.875 178.875 177.186 1.689 RESID 34 (Y): CA 61.673 61.673 60.825 0.848 RESID 34 (Y): CB 38.779 38.779 38.066 0.714 RESID 34 (Y): H 8.165 8.165 8.302 -0.137 RESID 35 (A): N 124.565 124.565 121.030 3.535 RESID 35 (A): HA 3.754 3.754 3.222 0.532 RESID 35 (A): C 174.251 174.251 179.522 -5.271 RESID 35 (A): CA 56.260 56.260 55.025 1.235 RESID 35 (A): CB 17.622 17.622 17.979 -0.357 RESID 35 (A): H 9.126 9.126 8.543 0.583 RESID 36 (N): N 119.406 119.406 115.991 3.415 RESID 36 (N): HA 4.370 4.370 4.564 -0.194 RESID 36 (N): C 179.225 179.225 177.109 2.116 RESID 36 (N): CA 56.845 56.845 55.356 1.489 RESID 36 (N): CB 38.724 38.724 38.861 -0.137 RESID 36 (N): H 8.156 8.156 7.991 0.165 RESID 37 (D): N 123.289 123.289 119.112 4.177 RESID 37 (D): HA 4.291 4.291 4.427 -0.136 RESID 37 (D): C 176.917 176.917 178.090 -1.173 RESID 37 (D): CA 56.791 56.791 56.344 0.447 RESID 37 (D): CB 41.927 41.927 41.157 0.770 RESID 37 (D): H 8.854 8.854 8.312 0.542 RESID 38 (N): N 117.154 117.154 116.161 0.993 RESID 38 (N): HA 4.528 4.528 4.740 -0.212 RESID 38 (N): C 173.809 173.809 175.422 -1.613 RESID 38 (N): CA 53.604 53.604 52.711 0.893 RESID 38 (N): H 7.302 7.302 7.889 -0.587 RESID 39 (G): N 109.931 109.931 106.638 3.293 RESID 39 (G): C 177.482 177.482 172.966 4.516 RESID 39 (G): CA 46.647 46.647 45.035 1.612 RESID 39 (G): H 7.716 7.716 7.381 0.335 RESID 40 (V): N 122.793 122.793 119.254 3.539 RESID 40 (V): HA 4.099 4.099 4.362 -0.263 RESID 40 (V): C 173.752 173.752 174.059 -0.307 RESID 40 (V): CA 61.738 61.738 61.179 0.559 RESID 40 (V): CB 32.918 32.918 33.810 -0.892 RESID 40 (V): H 8.027 8.027 7.716 0.311 RESID 41 (D): N 129.935 129.935 127.679 2.256 RESID 41 (D): HA 4.825 4.825 4.896 -0.071 RESID 41 (D): C 174.270 174.270 175.024 -0.754 RESID 41 (D): CA 52.473 52.473 53.289 -0.816 RESID 41 (D): CB 42.513 42.513 43.982 -1.469 RESID 41 (D): H 8.588 8.588 8.364 0.224 RESID 42 (G): N 109.126 109.126 110.648 -1.522 RESID 42 (G): C 171.778 171.778 172.983 -1.205 RESID 42 (G): CA 45.243 45.243 45.145 0.098 RESID 42 (G): H 7.672 7.672 8.055 -0.383 RESID 43 (E): N 122.448 122.448 122.004 0.444 RESID 43 (E): HA 4.628 4.628 4.553 0.075 RESID 43 (E): C 176.874 176.874 176.515 0.359 RESID 43 (E): CA 55.350 55.350 55.050 0.300 RESID 43 (E): CB 31.207 31.207 30.517 0.690 RESID 43 (E): H 8.089 8.089 8.318 -0.229 RESID 44 (W): N 130.232 130.232 128.355 1.877 RESID 44 (W): HA 5.313 5.313 5.105 0.208 RESID 44 (W): C 176.867 176.867 176.598 0.269 RESID 44 (W): CA 57.688 57.688 56.543 1.145 RESID 44 (W): CB 30.268 30.268 28.938 1.330 RESID 44 (W): H 9.284 9.284 8.929 0.355 RESID 45 (T): N 116.544 116.544 121.823 -5.279 RESID 45 (T): HA 4.626 4.626 4.741 -0.115 RESID 45 (T): C 172.518 172.518 173.141 -0.623 RESID 45 (T): CA 60.392 60.392 61.586 -1.194 RESID 45 (T): CB 72.517 72.517 70.196 2.321 RESID 45 (T): H 9.192 9.192 8.842 0.350 RESID 46 (Y): N 122.420 122.420 123.903 -1.483 RESID 46 (Y): HA 4.375 4.375 5.097 -0.722 RESID 46 (Y): C 173.077 173.077 174.657 -1.580 RESID 46 (Y): CA 56.663 56.663 54.885 1.778 RESID 46 (Y): CB 38.701 38.701 39.410 -0.709 RESID 46 (Y): H 8.512 8.512 8.128 0.384 RESID 47 (D): N 130.329 130.329 122.550 7.779 RESID 47 (D): HA 4.520 4.520 4.861 -0.341 RESID 47 (D): C 174.266 174.266 175.088 -0.822 RESID 47 (D): CA 51.864 51.864 53.031 -1.167 RESID 47 (D): CB 42.670 42.670 43.077 -0.407 RESID 47 (D): H 7.613 7.613 8.804 -1.191 RESID 48 (D): N 126.699 126.699 125.250 1.449 RESID 48 (D): HA 4.019 4.019 4.511 -0.492 RESID 48 (D): C 177.981 177.981 176.602 1.379 RESID 48 (D): CA 56.198 56.198 56.057 0.141 RESID 48 (D): CB 41.614 41.614 40.927 0.687 RESID 48 (D): H 8.422 8.422 8.692 -0.270 RESID 49 (A): N 121.819 121.819 121.877 -0.058 RESID 49 (A): HA 4.021 4.021 4.224 -0.203 RESID 49 (A): C 179.522 179.522 179.250 0.272 RESID 49 (A): CA 54.829 54.829 54.338 0.491 RESID 49 (A): CB 18.168 18.168 18.773 -0.605 RESID 49 (A): H 8.202 8.202 7.749 0.453 RESID 50 (T): N 105.089 105.089 112.525 -7.436 RESID 50 (T): HA 4.318 4.318 4.271 0.047 RESID 50 (T): C 174.943 174.943 174.542 0.401 RESID 50 (T): CA 60.343 60.343 63.463 -3.120 RESID 50 (T): CB 69.532 69.532 69.263 0.270 RESID 50 (T): H 6.890 6.890 8.650 -1.760 RESID 51 (K): N 125.512 125.512 119.665 5.847 RESID 51 (K): HA 4.079 4.079 4.009 0.070 RESID 51 (K): C 174.733 174.733 174.886 -0.153 RESID 51 (K): CA 57.119 57.119 57.264 -0.145 RESID 51 (K): CB 33.975 33.975 30.787 3.188 RESID 51 (K): H 7.764 7.764 7.819 -0.055 RESID 52 (T): N 112.742 112.742 109.730 3.012 RESID 52 (T): HA 5.437 5.437 5.197 0.240 RESID 52 (T): C 174.733 174.733 172.645 2.088 RESID 52 (T): CA 62.078 62.078 60.365 1.713 RESID 52 (T): CB 63.076 63.076 72.406 -9.330 RESID 52 (T): H 7.261 7.261 8.072 -0.811 RESID 53 (F): N 132.937 132.937 123.483 9.454 RESID 53 (F): HA 5.641 5.641 5.436 0.205 RESID 53 (F): C 174.377 174.377 173.603 0.774 RESID 53 (F): CA 56.995 56.995 55.869 1.126 RESID 53 (F): CB 42.679 42.679 41.823 0.856 RESID 53 (F): H 10.363 10.363 9.152 1.211 RESID 54 (T): N 119.069 119.069 124.067 -4.998 RESID 54 (T): HA 5.140 5.140 5.101 0.039 RESID 54 (T): C 172.417 172.417 173.258 -0.841 RESID 54 (T): CA 61.408 61.408 60.909 0.499 RESID 54 (T): CB 65.839 65.839 71.419 -5.580 RESID 54 (T): H 9.011 9.011 8.765 0.246 RESID 55 (V): N 125.268 125.268 127.674 -2.406 RESID 55 (V): HA 4.382 4.382 4.101 0.281 RESID 55 (V): CA 57.834 57.834 60.845 -3.011 RESID 55 (V): CB 32.223 32.223 29.895 2.328 RESID 55 (V): H 8.122 8.122 8.637 -0.515 RESID 56 (T): N 125.548 125.548 124.636 0.912 RESID 56 (T): C 173.901 173.901 173.260 0.641 RESID 56 (T): CA 61.272 61.272 61.679 -0.408 RESID 56 (T): H 8.306 8.306 8.717 -0.411 N HA C CA CB H RESID 3 (T): -0.256 -0.060 0.097 0.087 3.072 -0.051 RESID 4 (Y): 0.868 0.661 -0.893 -1.120 3.024 0.267 RESID 5 (K): -0.210 0.450 -2.506 -1.241 -4.373 0.570 RESID 6 (L): 0.303 -0.328 -0.660 -0.669 ----- -0.192 RESID 7 (I): 0.248 -0.510 0.345 0.457 -2.837 0.091 RESID 8 (L): 0.307 -0.053 -0.348 0.285 -2.174 -0.183 RESID 9 (N): 3.098 0.167 1.640 -1.546 -2.909 0.086 RESID 10 (G): 2.360 ----- -1.391 1.146 ----- -0.199 RESID 11 (K): 1.655 -0.081 1.964 0.493 0.389 0.608 RESID 12 (T): 3.402 -0.017 -0.137 -0.586 -0.359 0.785 RESID 13 (L): 8.333 -0.467 -1.216 1.518 -1.907 -0.275 RESID 14 (K): 5.855 0.135 1.052 -1.202 -1.772 -0.262 RESID 15 (G): 3.563 ----- -0.872 0.017 ----- 0.153 RESID 16 (E): -1.143 0.210 0.143 -0.580 1.676 -0.097 RESID 17 (T): 0.413 -0.204 -0.826 0.653 -1.942 -0.186 RESID 18 (T): -0.569 0.377 0.028 -1.549 1.466 -0.575 RESID 19 (T): -2.822 -0.158 -1.959 0.520 -0.461 0.555 RESID 20 (E): 1.838 0.164 1.285 -0.388 -0.369 -0.630 RESID 21 (A): 1.469 0.037 1.639 -0.215 1.176 0.688 RESID 22 (V): -2.083 0.196 -0.787 -0.694 -0.196 -0.233 RESID 23 (D): 1.004 -0.297 -1.521 -0.861 -0.873 -0.394 RESID 24 (A): -0.121 0.022 0.909 -0.133 -0.975 -0.175 RESID 25 (A): 1.139 -0.271 1.181 -0.163 -0.352 -0.308 RESID 26 (T): 3.247 0.042 -0.327 0.432 -1.757 0.771 RESID 27 (A): 1.548 -1.019 -2.296 -0.804 -0.701 -0.614 RESID 28 (E): -0.028 -1.143 -1.708 -0.127 3.018 -0.427 RESID 29 (K): 0.497 -0.293 0.506 0.990 -0.465 -0.553 RESID 30 (V): 2.261 -0.099 1.227 -0.273 -0.174 -1.045 RESID 31 (F): 5.264 ----- 0.680 -3.338 ----- 0.225 RESID 32 (K): 3.921 0.101 0.886 -0.946 -0.451 1.225 RESID 33 (Q): 3.932 -0.016 -1.465 -0.481 -0.708 -0.605 RESID 34 (Y): 2.515 0.103 1.689 0.848 0.714 -0.137 RESID 35 (A): 3.535 0.532 -5.271 1.235 -0.357 0.583 RESID 36 (N): 3.415 -0.194 2.116 1.489 -0.137 0.165 RESID 37 (D): 4.177 -0.136 -1.173 0.447 0.770 0.542 RESID 38 (N): 0.993 -0.212 -1.613 0.893 ----- -0.587 RESID 39 (G): 3.293 ----- 4.516 1.612 ----- 0.335 RESID 40 (V): 3.539 -0.263 -0.307 0.559 -0.892 0.311 RESID 41 (D): 2.256 -0.071 -0.754 -0.816 -1.469 0.224 RESID 42 (G): -1.522 ----- -1.205 0.098 ----- -0.383 RESID 43 (E): 0.444 0.075 0.359 0.300 0.690 -0.229 RESID 44 (W): 1.877 0.208 0.269 1.145 1.330 0.355 RESID 45 (T): -5.279 -0.115 -0.623 -1.194 2.321 0.350 RESID 46 (Y): -1.483 -0.722 -1.580 1.778 -0.709 0.384 RESID 47 (D): 7.779 -0.341 -0.822 -1.167 -0.407 -1.191 RESID 48 (D): 1.449 -0.492 1.379 0.141 0.687 -0.270 RESID 49 (A): -0.058 -0.203 0.272 0.491 -0.605 0.453 RESID 50 (T): -7.436 0.047 0.401 -3.120 0.270 -1.760 RESID 51 (K): 5.847 0.070 -0.153 -0.145 3.188 -0.055 RESID 52 (T): 3.012 0.240 2.088 1.713 -9.330 -0.811 RESID 53 (F): 9.454 0.205 0.774 1.126 0.856 1.211 RESID 54 (T): -4.998 0.039 -0.841 0.499 -5.580 0.246 RESID 55 (V): -2.406 0.281 ----- -3.011 2.328 -0.515 RESID 56 (T): 0.912 ----- 0.641 -0.408 ----- -0.411 DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 55 Average Difference: -1.551 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 58 Average Difference: 0.067 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.551 ppm Count: 54 Average Difference: 0.039 +/- 1.565 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 55 Average Difference: 0.106 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 2.284 ppm Count: 46 Average Difference: 0.397 +/- 2.274 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 55 Average Difference: 0.041 +/- 0.565 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 109.604 4.146 RESID 2 (G): C 176.605 176.605 173.708 2.897 RESID 2 (G): CA 44.589 44.589 45.502 -0.913 RESID 2 (G): H 8.454 8.454 8.755 -0.301 RESID 3 (T): N 118.182 118.182 121.791 -3.609 RESID 3 (T): HA 4.594 4.594 4.636 -0.042 RESID 3 (T): C 173.943 173.943 173.826 0.117 RESID 3 (T): CA 62.633 62.633 62.573 0.060 RESID 3 (T): CB 72.413 72.413 69.078 3.335 RESID 3 (T): H 8.076 8.076 7.977 0.099 RESID 4 (Y): N 128.256 128.256 127.952 0.304 RESID 4 (Y): HA 5.271 5.271 4.834 0.437 RESID 4 (Y): C 174.213 174.213 175.689 -1.476 RESID 4 (Y): CA 56.625 56.625 57.467 -0.842 RESID 4 (Y): CB 42.657 42.657 38.922 3.735 RESID 4 (Y): H 9.273 9.273 8.538 0.735 RESID 5 (K): N 124.678 124.678 125.372 -0.694 RESID 5 (K): HA 5.169 5.169 4.675 0.494 RESID 5 (K): C 172.616 172.616 175.452 -2.836 RESID 5 (K): CA 54.875 54.875 56.317 -1.442 RESID 5 (K): CB 28.908 28.908 32.827 -3.919 RESID 5 (K): H 9.075 9.075 8.814 0.261 RESID 6 (L): N 128.375 128.375 128.256 0.119 RESID 6 (L): HA 4.839 4.839 5.148 -0.309 RESID 6 (L): C 174.425 174.425 175.000 -0.575 RESID 6 (L): CA 52.459 52.459 53.419 -0.960 RESID 6 (L): H 8.541 8.541 8.835 -0.294 RESID 7 (I): N 128.123 128.123 128.486 -0.363 RESID 7 (I): HA 4.221 4.221 4.650 -0.429 RESID 7 (I): C 174.566 174.566 174.147 0.419 RESID 7 (I): CA 60.226 60.226 59.763 0.463 RESID 7 (I): CB 37.977 37.977 40.168 -2.191 RESID 7 (I): H 9.020 9.020 9.100 -0.080 RESID 8 (L): N 127.628 127.628 129.063 -1.435 RESID 8 (L): HA 4.383 4.383 4.300 0.083 RESID 8 (L): C 174.640 174.640 175.365 -0.725 RESID 8 (L): CA 54.428 54.428 54.442 -0.014 RESID 8 (L): CB 42.014 42.014 42.678 -0.664 RESID 8 (L): H 8.640 8.640 8.905 -0.265 RESID 9 (N): N 128.380 128.380 124.576 3.804 RESID 9 (N): HA 5.214 5.214 4.882 0.332 RESID 9 (N): C 175.683 175.683 173.497 2.186 RESID 9 (N): CA 50.778 50.778 52.531 -1.753 RESID 9 (N): CB 37.691 37.691 40.420 -2.729 RESID 9 (N): H 8.830 8.830 8.960 -0.130 RESID 10 (G): N 111.563 111.563 109.182 2.381 RESID 10 (G): C 173.311 173.311 175.195 -1.884 RESID 10 (G): CA 44.735 44.735 43.332 1.403 RESID 10 (G): H 7.831 7.831 7.571 0.260 RESID 11 (K): N 122.942 122.942 120.107 2.835 RESID 11 (K): HA 3.990 3.990 4.058 -0.068 RESID 11 (K): C 178.822 178.822 176.177 2.645 RESID 11 (K): CA 58.885 58.885 58.512 0.373 RESID 11 (K): CB 32.330 32.330 31.016 1.314 RESID 11 (K): H 9.419 9.419 8.786 0.633 RESID 12 (T): N 110.192 110.192 112.204 -2.012 RESID 12 (T): HA 4.312 4.312 4.308 0.004 RESID 12 (T): C 173.575 173.575 173.694 -0.119 RESID 12 (T): CA 61.517 61.517 62.513 -0.996 RESID 12 (T): CB 69.598 69.598 70.420 -0.822 RESID 12 (T): H 8.743 8.743 7.985 0.758 RESID 13 (L): N 127.300 127.300 119.791 7.509 RESID 13 (L): HA 4.401 4.401 4.959 -0.558 RESID 13 (L): C 173.148 173.148 174.405 -1.257 RESID 13 (L): CA 54.953 54.953 53.385 1.568 RESID 13 (L): CB 43.166 43.166 44.376 -1.210 RESID 13 (L): H 7.273 7.273 7.573 -0.300 RESID 14 (K): N 125.544 125.544 118.535 7.009 RESID 14 (K): HA 5.097 5.097 4.616 0.481 RESID 14 (K): C 176.255 176.255 175.048 1.207 RESID 14 (K): CA 53.661 53.661 55.175 -1.514 RESID 14 (K): CB 34.743 34.743 36.406 -1.663 RESID 14 (K): H 8.062 8.062 8.286 -0.224 RESID 15 (G): N 111.144 111.144 107.695 3.449 RESID 15 (G): C 171.151 171.151 171.869 -0.718 RESID 15 (G): CA 45.006 45.006 45.479 -0.473 RESID 15 (G): H 8.349 8.349 8.066 0.283 RESID 16 (E): N 120.581 120.581 123.324 -2.743 RESID 16 (E): HA 5.546 5.546 5.313 0.233 RESID 16 (E): C 175.034 175.034 175.168 -0.134 RESID 16 (E): CA 54.528 54.528 55.170 -0.642 RESID 16 (E): CB 33.817 33.817 32.141 1.676 RESID 16 (E): H 8.346 8.346 8.586 -0.240 RESID 17 (T): N 117.658 117.658 117.537 0.121 RESID 17 (T): HA 4.622 4.622 4.827 -0.205 RESID 17 (T): C 171.834 171.834 172.707 -0.873 RESID 17 (T): CA 60.610 60.610 59.907 0.703 RESID 17 (T): CB 69.030 69.030 70.965 -1.935 RESID 17 (T): H 8.636 8.636 8.863 -0.227 RESID 18 (T): N 113.707 113.707 114.691 -0.984 RESID 18 (T): HA 5.794 5.794 5.253 0.541 RESID 18 (T): C 173.871 173.871 174.051 -0.180 RESID 18 (T): CA 59.750 59.750 61.019 -1.269 RESID 18 (T): CB 73.077 73.077 71.173 1.904 RESID 18 (T): H 7.970 7.970 8.568 -0.598 RESID 19 (T): N 116.670 116.670 119.626 -2.956 RESID 19 (T): HA 4.606 4.606 4.726 -0.120 RESID 19 (T): C 171.009 171.009 172.925 -1.916 RESID 19 (T): CA 62.179 62.179 61.691 0.488 RESID 19 (T): CB 70.463 70.463 70.701 -0.238 RESID 19 (T): H 9.018 9.018 8.344 0.674 RESID 20 (E): N 126.491 126.491 124.202 2.289 RESID 20 (E): HA 5.528 5.528 5.456 0.072 RESID 20 (E): C 176.205 176.205 174.870 1.335 RESID 20 (E): CA 54.574 54.574 54.817 -0.243 RESID 20 (E): CB 30.757 30.757 31.246 -0.489 RESID 20 (E): H 7.922 7.922 8.455 -0.533 RESID 21 (A): N 126.835 126.835 126.396 0.439 RESID 21 (A): HA 4.740 4.740 4.749 -0.009 RESID 21 (A): C 177.223 177.223 175.486 1.737 RESID 21 (A): CA 50.945 50.945 51.026 -0.081 RESID 21 (A): CB 23.578 23.578 22.001 1.577 RESID 21 (A): H 9.183 9.183 8.489 0.694 RESID 22 (V): N 117.316 117.316 118.107 -0.791 RESID 22 (V): HA 4.137 4.137 4.104 0.033 RESID 22 (V): C 174.432 174.432 175.051 -0.619 RESID 22 (V): CA 63.321 63.321 63.380 -0.059 RESID 22 (V): CB 32.120 32.120 32.490 -0.370 RESID 22 (V): H 8.519 8.519 8.517 0.002 RESID 23 (D): N 116.395 116.395 116.105 0.290 RESID 23 (D): HA 4.580 4.580 4.840 -0.260 RESID 23 (D): C 174.391 174.391 175.359 -0.968 RESID 23 (D): CA 52.345 52.345 53.278 -0.933 RESID 23 (D): CB 42.149 42.149 42.755 -0.606 RESID 23 (D): H 7.191 7.191 7.655 -0.464 RESID 24 (A): N 123.019 123.019 123.191 -0.172 RESID 24 (A): HA 3.349 3.349 3.401 -0.052 RESID 24 (A): C 179.001 179.001 178.332 0.669 RESID 24 (A): CA 54.346 54.346 54.747 -0.401 RESID 24 (A): CB 17.327 17.327 18.211 -0.884 RESID 24 (A): H 8.315 8.315 8.432 -0.117 RESID 25 (A): N 122.203 122.203 121.240 0.963 RESID 25 (A): HA 3.891 3.891 4.172 -0.281 RESID 25 (A): C 180.736 180.736 179.547 1.189 RESID 25 (A): CA 54.646 54.646 55.037 -0.391 RESID 25 (A): CB 17.623 17.623 17.881 -0.258 RESID 25 (A): H 7.982 7.982 8.305 -0.323 RESID 26 (T): N 118.231 118.231 113.983 4.248 RESID 26 (T): HA 3.973 3.973 3.946 0.027 RESID 26 (T): C 175.969 175.969 176.346 -0.377 RESID 26 (T): CA 66.690 66.690 66.117 0.573 RESID 26 (T): CB 66.977 66.977 68.480 -1.503 RESID 26 (T): H 8.258 8.258 7.940 0.318 RESID 27 (A): N 125.522 125.522 124.094 1.428 RESID 27 (A): HA 3.008 3.008 4.109 -1.101 RESID 27 (A): C 176.928 176.928 179.005 -2.077 RESID 27 (A): CA 54.544 54.544 54.889 -0.345 RESID 27 (A): CB 17.299 17.299 17.985 -0.686 RESID 27 (A): H 6.992 6.992 7.480 -0.488 RESID 28 (E): N 118.584 118.584 119.335 -0.751 RESID 28 (E): HA 2.575 2.575 3.815 -1.240 RESID 28 (E): C 177.127 177.127 178.807 -1.680 RESID 28 (E): CA 59.522 59.522 59.718 -0.196 RESID 28 (E): CB 32.612 32.612 29.552 3.059 RESID 28 (E): H 8.284 8.284 8.511 -0.227 RESID 29 (K): N 118.504 118.504 118.155 0.349 RESID 29 (K): HA 3.654 3.654 3.911 -0.257 RESID 29 (K): C 179.844 179.844 179.422 0.422 RESID 29 (K): CA 59.589 59.589 58.991 0.598 RESID 29 (K): CB 32.200 32.200 32.448 -0.248 RESID 29 (K): H 6.861 6.861 7.976 -1.115 RESID 30 (V): N 122.501 122.501 119.994 2.507 RESID 30 (V): HA 3.550 3.550 3.655 -0.105 RESID 30 (V): C 179.643 179.643 178.470 1.173 RESID 30 (V): CA 65.870 65.870 65.861 0.009 RESID 30 (V): CB 31.729 31.729 31.948 -0.219 RESID 30 (V): H 7.203 7.203 7.383 -0.180 RESID 31 (F): N 122.601 122.601 118.144 4.457 RESID 31 (F): C 178.161 178.161 177.476 0.685 RESID 31 (F): CA 55.903 55.903 59.490 -3.587 RESID 31 (F): H 8.398 8.398 8.244 0.154 RESID 32 (K): N 124.739 124.739 121.378 3.361 RESID 32 (K): HA 4.085 4.085 4.030 0.055 RESID 32 (K): C 179.432 179.432 178.480 0.952 RESID 32 (K): CA 59.714 59.714 60.390 -0.676 RESID 32 (K): CB 31.660 31.660 31.983 -0.323 RESID 32 (K): H 9.078 9.078 7.865 1.213 RESID 33 (Q): N 121.561 121.561 117.595 3.966 RESID 33 (Q): HA 3.986 3.986 4.013 -0.027 RESID 33 (Q): C 176.867 176.867 178.464 -1.597 RESID 33 (Q): CA 58.531 58.531 58.944 -0.413 RESID 33 (Q): CB 27.914 27.914 28.662 -0.748 RESID 33 (Q): H 7.325 7.325 7.772 -0.447 RESID 34 (Y): N 122.729 122.729 120.076 2.653 RESID 34 (Y): HA 4.206 4.206 4.222 -0.016 RESID 34 (Y): C 178.875 178.875 177.023 1.852 RESID 34 (Y): CA 61.673 61.673 60.601 1.072 RESID 34 (Y): CB 38.779 38.779 38.095 0.684 RESID 34 (Y): H 8.165 8.165 8.247 -0.082 RESID 35 (A): N 124.565 124.565 121.558 3.007 RESID 35 (A): HA 3.754 3.754 3.416 0.338 RESID 35 (A): C 174.251 174.251 179.510 -5.259 RESID 35 (A): CA 56.260 56.260 55.050 1.210 RESID 35 (A): CB 17.622 17.622 18.060 -0.438 RESID 35 (A): H 9.126 9.126 8.570 0.556 RESID 36 (N): N 119.406 119.406 116.468 2.938 RESID 36 (N): HA 4.370 4.370 4.484 -0.114 RESID 36 (N): C 179.225 179.225 177.072 2.153 RESID 36 (N): CA 56.845 56.845 55.546 1.299 RESID 36 (N): CB 38.724 38.724 38.850 -0.126 RESID 36 (N): H 8.156 8.156 8.134 0.022 RESID 37 (D): N 123.289 123.289 118.445 4.844 RESID 37 (D): HA 4.291 4.291 4.490 -0.199 RESID 37 (D): C 176.917 176.917 177.904 -0.987 RESID 37 (D): CA 56.791 56.791 55.934 0.857 RESID 37 (D): CB 41.927 41.927 41.164 0.763 RESID 37 (D): H 8.854 8.854 8.195 0.659 RESID 38 (N): N 117.154 117.154 116.387 0.767 RESID 38 (N): HA 4.528 4.528 4.799 -0.271 RESID 38 (N): C 173.809 173.809 175.290 -1.481 RESID 38 (N): CA 53.604 53.604 52.409 1.195 RESID 38 (N): H 7.302 7.302 7.790 -0.488 RESID 39 (G): N 109.931 109.931 108.056 1.875 RESID 39 (G): C 177.482 177.482 173.600 3.882 RESID 39 (G): CA 46.647 46.647 45.178 1.469 RESID 39 (G): H 7.716 7.716 7.466 0.250 RESID 40 (V): N 122.793 122.793 119.240 3.553 RESID 40 (V): HA 4.099 4.099 4.282 -0.183 RESID 40 (V): C 173.752 173.752 173.880 -0.128 RESID 40 (V): CA 61.738 61.738 60.849 0.889 RESID 40 (V): CB 32.918 32.918 34.206 -1.288 RESID 40 (V): H 8.027 8.027 7.912 0.115 RESID 41 (D): N 129.935 129.935 123.431 6.504 RESID 41 (D): HA 4.825 4.825 4.935 -0.110 RESID 41 (D): C 174.270 174.270 175.369 -1.099 RESID 41 (D): CA 52.473 52.473 52.495 -0.022 RESID 41 (D): CB 42.513 42.513 44.313 -1.800 RESID 41 (D): H 8.588 8.588 8.288 0.300 RESID 42 (G): N 109.126 109.126 107.866 1.260 RESID 42 (G): C 171.778 171.778 172.996 -1.218 RESID 42 (G): CA 45.243 45.243 45.238 0.005 RESID 42 (G): H 7.672 7.672 8.166 -0.494 RESID 43 (E): N 122.448 122.448 122.150 0.298 RESID 43 (E): HA 4.628 4.628 4.713 -0.085 RESID 43 (E): C 176.874 176.874 176.459 0.415 RESID 43 (E): CA 55.350 55.350 54.348 1.002 RESID 43 (E): CB 31.207 31.207 30.900 0.307 RESID 43 (E): H 8.089 8.089 8.481 -0.392 RESID 44 (W): N 130.232 130.232 127.790 2.442 RESID 44 (W): HA 5.313 5.313 5.095 0.218 RESID 44 (W): C 176.867 176.867 176.855 0.012 RESID 44 (W): CA 57.688 57.688 57.301 0.387 RESID 44 (W): CB 30.268 30.268 29.478 0.790 RESID 44 (W): H 9.284 9.284 8.926 0.358 RESID 45 (T): N 116.544 116.544 121.320 -4.776 RESID 45 (T): HA 4.626 4.626 4.800 -0.174 RESID 45 (T): C 172.518 172.518 172.737 -0.219 RESID 45 (T): CA 60.392 60.392 61.642 -1.250 RESID 45 (T): CB 72.517 72.517 70.821 1.696 RESID 45 (T): H 9.192 9.192 8.967 0.225 RESID 46 (Y): N 122.420 122.420 124.492 -2.072 RESID 46 (Y): HA 4.375 4.375 4.808 -0.433 RESID 46 (Y): C 173.077 173.077 174.476 -1.399 RESID 46 (Y): CA 56.663 56.663 55.041 1.622 RESID 46 (Y): CB 38.701 38.701 38.935 -0.234 RESID 46 (Y): H 8.512 8.512 8.109 0.403 RESID 47 (D): N 130.329 130.329 123.517 6.812 RESID 47 (D): HA 4.520 4.520 4.748 -0.228 RESID 47 (D): C 174.266 174.266 176.126 -1.860 RESID 47 (D): CA 51.864 51.864 52.270 -0.406 RESID 47 (D): CB 42.670 42.670 42.616 0.054 RESID 47 (D): H 7.613 7.613 8.520 -0.907 RESID 48 (D): N 126.699 126.699 125.136 1.563 RESID 48 (D): HA 4.019 4.019 4.520 -0.501 RESID 48 (D): C 177.981 177.981 176.141 1.840 RESID 48 (D): CA 56.198 56.198 55.878 0.320 RESID 48 (D): CB 41.614 41.614 40.753 0.861 RESID 48 (D): H 8.422 8.422 8.767 -0.345 RESID 49 (A): N 121.819 121.819 122.975 -1.156 RESID 49 (A): HA 4.021 4.021 4.343 -0.322 RESID 49 (A): C 179.522 179.522 179.374 0.148 RESID 49 (A): CA 54.829 54.829 53.820 1.009 RESID 49 (A): CB 18.168 18.168 19.797 -1.629 RESID 49 (A): H 8.202 8.202 8.393 -0.191 RESID 50 (T): N 105.089 105.089 112.676 -7.587 RESID 50 (T): HA 4.318 4.318 4.286 0.032 RESID 50 (T): C 174.943 174.943 174.709 0.234 RESID 50 (T): CA 60.343 60.343 63.677 -3.334 RESID 50 (T): CB 69.532 69.532 69.437 0.095 RESID 50 (T): H 6.890 6.890 8.464 -1.575 RESID 51 (K): N 125.512 125.512 117.208 8.304 RESID 51 (K): HA 4.079 4.079 3.962 0.117 RESID 51 (K): C 174.733 174.733 175.055 -0.322 RESID 51 (K): CA 57.119 57.119 57.211 -0.091 RESID 51 (K): CB 33.975 33.975 29.485 4.490 RESID 51 (K): H 7.764 7.764 8.132 -0.368 RESID 52 (T): N 112.742 112.742 108.162 4.580 RESID 52 (T): HA 5.437 5.437 5.353 0.084 RESID 52 (T): C 174.733 174.733 173.029 1.704 RESID 52 (T): CA 62.078 62.078 59.559 2.519 RESID 52 (T): CB 63.076 63.076 72.153 -9.077 RESID 52 (T): H 7.261 7.261 7.613 -0.352 RESID 53 (F): N 132.937 132.937 123.991 8.946 RESID 53 (F): HA 5.641 5.641 5.415 0.226 RESID 53 (F): C 174.377 174.377 173.938 0.439 RESID 53 (F): CA 56.995 56.995 55.333 1.662 RESID 53 (F): CB 42.679 42.679 42.129 0.550 RESID 53 (F): H 10.363 10.363 9.506 0.857 RESID 54 (T): N 119.069 119.069 123.632 -4.563 RESID 54 (T): HA 5.140 5.140 4.990 0.150 RESID 54 (T): C 172.417 172.417 173.671 -1.254 RESID 54 (T): CA 61.408 61.408 61.230 0.178 RESID 54 (T): CB 65.839 65.839 70.077 -4.238 RESID 54 (T): H 9.011 9.011 8.749 0.262 RESID 55 (V): N 125.268 125.268 127.392 -2.124 RESID 55 (V): HA 4.382 4.382 4.226 0.156 RESID 55 (V): CA 57.834 57.834 60.848 -3.014 RESID 55 (V): CB 32.223 32.223 30.252 1.971 RESID 55 (V): H 8.122 8.122 8.763 -0.641 RESID 56 (T): N 125.548 125.548 124.405 1.143 RESID 56 (T): C 173.901 173.901 173.133 0.768 RESID 56 (T): CA 61.272 61.272 61.322 -0.050 RESID 56 (T): H 8.306 8.306 8.075 0.231 N HA C CA CB H RESID 3 (T): -3.609 -0.042 0.117 0.060 3.335 0.099 RESID 4 (Y): 0.304 0.437 -1.476 -0.842 3.735 0.735 RESID 5 (K): -0.694 0.494 -2.836 -1.442 -3.919 0.261 RESID 6 (L): 0.119 -0.309 -0.575 -0.960 ----- -0.294 RESID 7 (I): -0.363 -0.429 0.419 0.463 -2.191 -0.080 RESID 8 (L): -1.435 0.083 -0.725 -0.014 -0.664 -0.265 RESID 9 (N): 3.804 0.332 2.186 -1.753 -2.729 -0.130 RESID 10 (G): 2.381 ----- -1.884 1.403 ----- 0.260 RESID 11 (K): 2.835 -0.068 2.645 0.373 1.314 0.633 RESID 12 (T): -2.012 0.004 -0.119 -0.996 -0.822 0.758 RESID 13 (L): 7.509 -0.558 -1.257 1.568 -1.210 -0.300 RESID 14 (K): 7.009 0.481 1.207 -1.514 -1.663 -0.224 RESID 15 (G): 3.449 ----- -0.718 -0.473 ----- 0.283 RESID 16 (E): -2.743 0.233 -0.134 -0.642 1.676 -0.240 RESID 17 (T): 0.121 -0.205 -0.873 0.703 -1.935 -0.227 RESID 18 (T): -0.984 0.541 -0.180 -1.269 1.904 -0.598 RESID 19 (T): -2.956 -0.120 -1.916 0.488 -0.238 0.674 RESID 20 (E): 2.289 0.072 1.335 -0.243 -0.489 -0.533 RESID 21 (A): 0.439 -0.009 1.737 -0.081 1.577 0.694 RESID 22 (V): -0.791 0.033 -0.619 -0.059 -0.370 0.002 RESID 23 (D): 0.290 -0.260 -0.968 -0.933 -0.606 -0.464 RESID 24 (A): -0.172 -0.052 0.669 -0.401 -0.884 -0.117 RESID 25 (A): 0.963 -0.281 1.189 -0.391 -0.258 -0.323 RESID 26 (T): 4.248 0.027 -0.377 0.573 -1.503 0.318 RESID 27 (A): 1.428 -1.101 -2.077 -0.345 -0.686 -0.488 RESID 28 (E): -0.751 -1.240 -1.680 -0.196 3.059 -0.227 RESID 29 (K): 0.349 -0.257 0.422 0.598 -0.248 -1.115 RESID 30 (V): 2.507 -0.105 1.173 0.009 -0.219 -0.180 RESID 31 (F): 4.457 ----- 0.685 -3.587 ----- 0.154 RESID 32 (K): 3.361 0.055 0.952 -0.676 -0.323 1.213 RESID 33 (Q): 3.966 -0.027 -1.597 -0.413 -0.748 -0.447 RESID 34 (Y): 2.653 -0.016 1.852 1.072 0.684 -0.082 RESID 35 (A): 3.007 0.338 -5.259 1.210 -0.438 0.556 RESID 36 (N): 2.938 -0.114 2.153 1.299 -0.126 0.022 RESID 37 (D): 4.844 -0.199 -0.987 0.857 0.763 0.659 RESID 38 (N): 0.767 -0.271 -1.481 1.195 ----- -0.488 RESID 39 (G): 1.875 ----- 3.882 1.469 ----- 0.250 RESID 40 (V): 3.553 -0.183 -0.128 0.889 -1.288 0.115 RESID 41 (D): 6.504 -0.110 -1.099 -0.022 -1.800 0.300 RESID 42 (G): 1.260 ----- -1.218 0.005 ----- -0.494 RESID 43 (E): 0.298 -0.085 0.415 1.002 0.307 -0.392 RESID 44 (W): 2.442 0.218 0.012 0.387 0.790 0.358 RESID 45 (T): -4.776 -0.174 -0.219 -1.250 1.696 0.225 RESID 46 (Y): -2.072 -0.433 -1.399 1.622 -0.234 0.403 RESID 47 (D): 6.812 -0.228 -1.860 -0.406 0.054 -0.907 RESID 48 (D): 1.563 -0.501 1.840 0.320 0.861 -0.345 RESID 49 (A): -1.156 -0.322 0.148 1.009 -1.629 -0.191 RESID 50 (T): -7.587 0.032 0.234 -3.334 0.095 -1.575 RESID 51 (K): 8.304 0.117 -0.322 -0.091 4.490 -0.368 RESID 52 (T): 4.580 0.084 1.704 2.519 -9.077 -0.352 RESID 53 (F): 8.946 0.226 0.439 1.662 0.550 0.857 RESID 54 (T): -4.563 0.150 -1.254 0.178 -4.238 0.262 RESID 55 (V): -2.124 0.156 ----- -3.014 1.971 -0.641 RESID 56 (T): 1.143 ----- 0.768 -0.050 ----- 0.231 DATA CS_STAT_INFO N RMS: 3.636 ppm Count: 55 Average Difference: -1.430 +/- 3.374 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 58 Average Difference: 0.050 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.581 ppm Count: 54 Average Difference: 0.077 +/- 1.594 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 55 Average Difference: 0.061 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 2.211 ppm Count: 46 Average Difference: 0.254 +/- 2.221 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 55 Average Difference: 0.038 +/- 0.515 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 109.550 4.200 RESID 2 (G): C 176.605 176.605 173.405 3.200 RESID 2 (G): CA 44.589 44.589 45.220 -0.631 RESID 2 (G): H 8.454 8.454 8.538 -0.084 RESID 3 (T): N 118.182 118.182 115.565 2.617 RESID 3 (T): HA 4.594 4.594 4.747 -0.153 RESID 3 (T): C 173.943 173.943 173.496 0.447 RESID 3 (T): CA 62.633 62.633 61.951 0.682 RESID 3 (T): CB 72.413 72.413 70.982 1.431 RESID 3 (T): H 8.076 8.076 7.925 0.151 RESID 4 (Y): N 128.256 128.256 126.630 1.626 RESID 4 (Y): HA 5.271 5.271 4.680 0.591 RESID 4 (Y): C 174.213 174.213 175.663 -1.450 RESID 4 (Y): CA 56.625 56.625 58.047 -1.421 RESID 4 (Y): CB 42.657 42.657 39.388 3.269 RESID 4 (Y): H 9.273 9.273 8.611 0.662 RESID 5 (K): N 124.678 124.678 124.746 -0.068 RESID 5 (K): HA 5.169 5.169 4.430 0.739 RESID 5 (K): C 172.616 172.616 175.454 -2.838 RESID 5 (K): CA 54.875 54.875 56.344 -1.469 RESID 5 (K): CB 28.908 28.908 32.440 -3.531 RESID 5 (K): H 9.075 9.075 9.001 0.074 RESID 6 (L): N 128.375 128.375 128.113 0.262 RESID 6 (L): HA 4.839 4.839 4.807 0.032 RESID 6 (L): C 174.425 174.425 174.936 -0.511 RESID 6 (L): CA 52.459 52.459 53.873 -1.414 RESID 6 (L): H 8.541 8.541 8.149 0.392 RESID 7 (I): N 128.123 128.123 128.103 0.020 RESID 7 (I): HA 4.221 4.221 4.586 -0.365 RESID 7 (I): C 174.566 174.566 174.333 0.233 RESID 7 (I): CA 60.226 60.226 59.731 0.495 RESID 7 (I): CB 37.977 37.977 40.862 -2.885 RESID 7 (I): H 9.020 9.020 9.267 -0.247 RESID 8 (L): N 127.628 127.628 126.544 1.084 RESID 8 (L): HA 4.383 4.383 4.660 -0.277 RESID 8 (L): C 174.640 174.640 175.243 -0.603 RESID 8 (L): CA 54.428 54.428 53.943 0.485 RESID 8 (L): CB 42.014 42.014 44.228 -2.214 RESID 8 (L): H 8.640 8.640 8.773 -0.133 RESID 9 (N): N 128.380 128.380 122.232 6.148 RESID 9 (N): HA 5.214 5.214 4.939 0.275 RESID 9 (N): C 175.683 175.683 174.341 1.342 RESID 9 (N): CA 50.778 50.778 52.373 -1.595 RESID 9 (N): CB 37.691 37.691 40.826 -3.135 RESID 9 (N): H 8.830 8.830 9.053 -0.223 RESID 10 (G): N 111.563 111.563 110.115 1.448 RESID 10 (G): C 173.311 173.311 174.423 -1.112 RESID 10 (G): CA 44.735 44.735 44.247 0.488 RESID 10 (G): H 7.831 7.831 8.521 -0.690 RESID 11 (K): N 122.942 122.942 119.789 3.153 RESID 11 (K): HA 3.990 3.990 4.197 -0.207 RESID 11 (K): C 178.822 178.822 176.839 1.983 RESID 11 (K): CA 58.885 58.885 58.103 0.782 RESID 11 (K): CB 32.330 32.330 32.407 -0.077 RESID 11 (K): H 9.419 9.419 8.571 0.848 RESID 12 (T): N 110.192 110.192 111.374 -1.182 RESID 12 (T): HA 4.312 4.312 4.332 -0.020 RESID 12 (T): C 173.575 173.575 173.534 0.041 RESID 12 (T): CA 61.517 61.517 62.578 -1.062 RESID 12 (T): CB 69.598 69.598 69.975 -0.377 RESID 12 (T): H 8.743 8.743 8.222 0.521 RESID 13 (L): N 127.300 127.300 119.164 8.136 RESID 13 (L): HA 4.401 4.401 4.904 -0.503 RESID 13 (L): C 173.148 173.148 174.364 -1.216 RESID 13 (L): CA 54.953 54.953 53.123 1.830 RESID 13 (L): CB 43.166 43.166 44.752 -1.585 RESID 13 (L): H 7.273 7.273 7.557 -0.284 RESID 14 (K): N 125.544 125.544 119.344 6.200 RESID 14 (K): HA 5.097 5.097 5.138 -0.041 RESID 14 (K): C 176.255 176.255 175.875 0.380 RESID 14 (K): CA 53.661 53.661 54.617 -0.956 RESID 14 (K): CB 34.743 34.743 35.822 -1.079 RESID 14 (K): H 8.062 8.062 8.215 -0.153 RESID 15 (G): N 111.144 111.144 107.036 4.108 RESID 15 (G): C 171.151 171.151 172.358 -1.207 RESID 15 (G): CA 45.006 45.006 45.208 -0.202 RESID 15 (G): H 8.349 8.349 8.545 -0.196 RESID 16 (E): N 120.581 120.581 122.074 -1.493 RESID 16 (E): HA 5.546 5.546 5.000 0.546 RESID 16 (E): C 175.034 175.034 174.724 0.310 RESID 16 (E): CA 54.528 54.528 55.366 -0.838 RESID 16 (E): CB 33.817 33.817 32.908 0.909 RESID 16 (E): H 8.346 8.346 8.537 -0.191 RESID 17 (T): N 117.658 117.658 118.320 -0.662 RESID 17 (T): HA 4.622 4.622 4.711 -0.089 RESID 17 (T): C 171.834 171.834 172.555 -0.721 RESID 17 (T): CA 60.610 60.610 60.338 0.272 RESID 17 (T): CB 69.030 69.030 71.137 -2.107 RESID 17 (T): H 8.636 8.636 8.989 -0.353 RESID 18 (T): N 113.707 113.707 112.610 1.097 RESID 18 (T): HA 5.794 5.794 4.914 0.880 RESID 18 (T): C 173.871 173.871 173.843 0.028 RESID 18 (T): CA 59.750 59.750 61.431 -1.681 RESID 18 (T): CB 73.077 73.077 71.673 1.404 RESID 18 (T): H 7.970 7.970 8.469 -0.499 RESID 19 (T): N 116.670 116.670 119.422 -2.752 RESID 19 (T): HA 4.606 4.606 4.797 -0.191 RESID 19 (T): C 171.009 171.009 172.882 -1.873 RESID 19 (T): CA 62.179 62.179 61.668 0.511 RESID 19 (T): CB 70.463 70.463 71.192 -0.729 RESID 19 (T): H 9.018 9.018 8.849 0.169 RESID 20 (E): N 126.491 126.491 125.102 1.389 RESID 20 (E): HA 5.528 5.528 4.849 0.679 RESID 20 (E): C 176.205 176.205 175.189 1.016 RESID 20 (E): CA 54.574 54.574 55.574 -1.000 RESID 20 (E): CB 30.757 30.757 30.444 0.313 RESID 20 (E): H 7.922 7.922 8.548 -0.626 RESID 21 (A): N 126.835 126.835 128.012 -1.177 RESID 21 (A): HA 4.740 4.740 4.614 0.126 RESID 21 (A): C 177.223 177.223 175.692 1.531 RESID 21 (A): CA 50.945 50.945 51.095 -0.150 RESID 21 (A): CB 23.578 23.578 21.210 2.368 RESID 21 (A): H 9.183 9.183 8.554 0.629 RESID 22 (V): N 117.316 117.316 118.981 -1.665 RESID 22 (V): HA 4.137 4.137 4.047 0.090 RESID 22 (V): C 174.432 174.432 175.345 -0.913 RESID 22 (V): CA 63.321 63.321 64.078 -0.757 RESID 22 (V): CB 32.120 32.120 32.486 -0.366 RESID 22 (V): H 8.519 8.519 8.468 0.051 RESID 23 (D): N 116.395 116.395 115.876 0.519 RESID 23 (D): HA 4.580 4.580 4.992 -0.412 RESID 23 (D): C 174.391 174.391 176.036 -1.645 RESID 23 (D): CA 52.345 52.345 53.287 -0.942 RESID 23 (D): CB 42.149 42.149 42.898 -0.749 RESID 23 (D): H 7.191 7.191 7.818 -0.627 RESID 24 (A): N 123.019 123.019 123.537 -0.518 RESID 24 (A): HA 3.349 3.349 3.304 0.045 RESID 24 (A): C 179.001 179.001 178.449 0.552 RESID 24 (A): CA 54.346 54.346 55.233 -0.887 RESID 24 (A): CB 17.327 17.327 18.573 -1.246 RESID 24 (A): H 8.315 8.315 8.584 -0.269 RESID 25 (A): N 122.203 122.203 119.710 2.493 RESID 25 (A): HA 3.891 3.891 3.975 -0.084 RESID 25 (A): C 180.736 180.736 179.794 0.942 RESID 25 (A): CA 54.646 54.646 55.117 -0.471 RESID 25 (A): CB 17.623 17.623 18.030 -0.408 RESID 25 (A): H 7.982 7.982 8.565 -0.583 RESID 26 (T): N 118.231 118.231 115.774 2.457 RESID 26 (T): HA 3.973 3.973 3.882 0.091 RESID 26 (T): C 175.969 175.969 176.364 -0.395 RESID 26 (T): CA 66.690 66.690 66.505 0.185 RESID 26 (T): CB 66.977 66.977 68.684 -1.707 RESID 26 (T): H 8.258 8.258 7.482 0.776 RESID 27 (A): N 125.522 125.522 123.726 1.796 RESID 27 (A): HA 3.008 3.008 3.984 -0.976 RESID 27 (A): C 176.928 176.928 179.060 -2.132 RESID 27 (A): CA 54.544 54.544 55.336 -0.792 RESID 27 (A): CB 17.299 17.299 17.934 -0.635 RESID 27 (A): H 6.992 6.992 7.623 -0.631 RESID 28 (E): N 118.584 118.584 118.678 -0.094 RESID 28 (E): HA 2.575 2.575 3.826 -1.251 RESID 28 (E): C 177.127 177.127 178.502 -1.375 RESID 28 (E): CA 59.522 59.522 59.525 -0.003 RESID 28 (E): CB 32.612 32.612 29.573 3.039 RESID 28 (E): H 8.284 8.284 8.503 -0.219 RESID 29 (K): N 118.504 118.504 118.702 -0.198 RESID 29 (K): HA 3.654 3.654 3.882 -0.228 RESID 29 (K): C 179.844 179.844 179.144 0.700 RESID 29 (K): CA 59.589 59.589 58.905 0.684 RESID 29 (K): CB 32.200 32.200 32.422 -0.222 RESID 29 (K): H 6.861 6.861 7.855 -0.994 RESID 30 (V): N 122.501 122.501 119.470 3.031 RESID 30 (V): HA 3.550 3.550 3.661 -0.111 RESID 30 (V): C 179.643 179.643 178.317 1.326 RESID 30 (V): CA 65.870 65.870 65.928 -0.058 RESID 30 (V): CB 31.729 31.729 32.045 -0.316 RESID 30 (V): H 7.203 7.203 7.904 -0.701 RESID 31 (F): N 122.601 122.601 118.565 4.036 RESID 31 (F): C 178.161 178.161 177.457 0.704 RESID 31 (F): CA 55.903 55.903 60.532 -4.629 RESID 31 (F): H 8.398 8.398 8.742 -0.344 RESID 32 (K): N 124.739 124.739 120.918 3.821 RESID 32 (K): HA 4.085 4.085 3.997 0.088 RESID 32 (K): C 179.432 179.432 178.495 0.937 RESID 32 (K): CA 59.714 59.714 60.352 -0.638 RESID 32 (K): CB 31.660 31.660 31.834 -0.174 RESID 32 (K): H 9.078 9.078 7.905 1.173 RESID 33 (Q): N 121.561 121.561 118.216 3.345 RESID 33 (Q): HA 3.986 3.986 4.022 -0.036 RESID 33 (Q): C 176.867 176.867 178.313 -1.446 RESID 33 (Q): CA 58.531 58.531 59.212 -0.681 RESID 33 (Q): CB 27.914 27.914 28.646 -0.732 RESID 33 (Q): H 7.325 7.325 7.684 -0.359 RESID 34 (Y): N 122.729 122.729 120.418 2.311 RESID 34 (Y): HA 4.206 4.206 4.224 -0.018 RESID 34 (Y): C 178.875 178.875 177.224 1.651 RESID 34 (Y): CA 61.673 61.673 60.766 0.907 RESID 34 (Y): CB 38.779 38.779 38.183 0.596 RESID 34 (Y): H 8.165 8.165 8.280 -0.115 RESID 35 (A): N 124.565 124.565 121.182 3.383 RESID 35 (A): HA 3.754 3.754 3.561 0.193 RESID 35 (A): C 174.251 174.251 179.660 -5.409 RESID 35 (A): CA 56.260 56.260 55.170 1.090 RESID 35 (A): CB 17.622 17.622 18.235 -0.614 RESID 35 (A): H 9.126 9.126 8.668 0.458 RESID 36 (N): N 119.406 119.406 117.166 2.240 RESID 36 (N): HA 4.370 4.370 4.661 -0.291 RESID 36 (N): C 179.225 179.225 178.234 0.991 RESID 36 (N): CA 56.845 56.845 55.202 1.643 RESID 36 (N): CB 38.724 38.724 38.684 0.041 RESID 36 (N): H 8.156 8.156 8.533 -0.377 RESID 37 (D): N 123.289 123.289 120.617 2.672 RESID 37 (D): HA 4.291 4.291 4.475 -0.184 RESID 37 (D): C 176.917 176.917 177.828 -0.911 RESID 37 (D): CA 56.791 56.791 56.545 0.246 RESID 37 (D): CB 41.927 41.927 41.123 0.804 RESID 37 (D): H 8.854 8.854 8.498 0.356 RESID 38 (N): N 117.154 117.154 116.004 1.150 RESID 38 (N): HA 4.528 4.528 4.785 -0.257 RESID 38 (N): C 173.809 173.809 175.378 -1.569 RESID 38 (N): CA 53.604 53.604 51.901 1.702 RESID 38 (N): H 7.302 7.302 7.714 -0.412 RESID 39 (G): N 109.931 109.931 108.002 1.929 RESID 39 (G): C 177.482 177.482 173.559 3.923 RESID 39 (G): CA 46.647 46.647 45.361 1.286 RESID 39 (G): H 7.716 7.716 7.670 0.046 RESID 40 (V): N 122.793 122.793 119.714 3.079 RESID 40 (V): HA 4.099 4.099 4.828 -0.729 RESID 40 (V): C 173.752 173.752 174.035 -0.283 RESID 40 (V): CA 61.738 61.738 61.014 0.724 RESID 40 (V): CB 32.918 32.918 34.256 -1.338 RESID 40 (V): H 8.027 8.027 7.811 0.216 RESID 41 (D): N 129.935 129.935 127.597 2.338 RESID 41 (D): HA 4.825 4.825 4.887 -0.062 RESID 41 (D): C 174.270 174.270 174.608 -0.338 RESID 41 (D): CA 52.473 52.473 53.754 -1.281 RESID 41 (D): CB 42.513 42.513 42.571 -0.058 RESID 41 (D): H 8.588 8.588 8.966 -0.378 RESID 42 (G): N 109.126 109.126 108.717 0.409 RESID 42 (G): C 171.778 171.778 172.829 -1.051 RESID 42 (G): CA 45.243 45.243 44.458 0.785 RESID 42 (G): H 7.672 7.672 7.827 -0.155 RESID 43 (E): N 122.448 122.448 119.688 2.760 RESID 43 (E): HA 4.628 4.628 4.438 0.190 RESID 43 (E): C 176.874 176.874 176.598 0.276 RESID 43 (E): CA 55.350 55.350 55.819 -0.470 RESID 43 (E): CB 31.207 31.207 30.823 0.384 RESID 43 (E): H 8.089 8.089 8.055 0.034 RESID 44 (W): N 130.232 130.232 126.779 3.453 RESID 44 (W): HA 5.313 5.313 5.044 0.269 RESID 44 (W): C 176.867 176.867 176.427 0.440 RESID 44 (W): CA 57.688 57.688 56.733 0.955 RESID 44 (W): CB 30.268 30.268 29.465 0.803 RESID 44 (W): H 9.284 9.284 8.750 0.534 RESID 45 (T): N 116.544 116.544 120.616 -4.072 RESID 45 (T): HA 4.626 4.626 4.536 0.090 RESID 45 (T): C 172.518 172.518 172.977 -0.459 RESID 45 (T): CA 60.392 60.392 61.295 -0.903 RESID 45 (T): CB 72.517 72.517 70.514 2.003 RESID 45 (T): H 9.192 9.192 8.574 0.618 RESID 46 (Y): N 122.420 122.420 124.975 -2.555 RESID 46 (Y): HA 4.375 4.375 4.396 -0.021 RESID 46 (Y): C 173.077 173.077 174.326 -1.249 RESID 46 (Y): CA 56.663 56.663 55.163 1.500 RESID 46 (Y): CB 38.701 38.701 39.569 -0.868 RESID 46 (Y): H 8.512 8.512 8.239 0.273 RESID 47 (D): N 130.329 130.329 124.023 6.306 RESID 47 (D): HA 4.520 4.520 4.785 -0.265 RESID 47 (D): C 174.266 174.266 176.132 -1.866 RESID 47 (D): CA 51.864 51.864 52.693 -0.829 RESID 47 (D): CB 42.670 42.670 42.030 0.640 RESID 47 (D): H 7.613 7.613 8.744 -1.131 RESID 48 (D): N 126.699 126.699 124.115 2.584 RESID 48 (D): HA 4.019 4.019 4.548 -0.529 RESID 48 (D): C 177.981 177.981 176.412 1.569 RESID 48 (D): CA 56.198 56.198 55.980 0.218 RESID 48 (D): CB 41.614 41.614 40.643 0.971 RESID 48 (D): H 8.422 8.422 8.820 -0.398 RESID 49 (A): N 121.819 121.819 122.997 -1.178 RESID 49 (A): HA 4.021 4.021 4.293 -0.272 RESID 49 (A): C 179.522 179.522 179.355 0.167 RESID 49 (A): CA 54.829 54.829 53.892 0.938 RESID 49 (A): CB 18.168 18.168 19.434 -1.266 RESID 49 (A): H 8.202 8.202 8.137 0.065 RESID 50 (T): N 105.089 105.089 112.817 -7.728 RESID 50 (T): HA 4.318 4.318 4.220 0.098 RESID 50 (T): C 174.943 174.943 174.715 0.228 RESID 50 (T): CA 60.343 60.343 63.738 -3.395 RESID 50 (T): CB 69.532 69.532 69.363 0.169 RESID 50 (T): H 6.890 6.890 8.330 -1.440 RESID 51 (K): N 125.512 125.512 116.086 9.426 RESID 51 (K): HA 4.079 4.079 3.917 0.162 RESID 51 (K): C 174.733 174.733 175.054 -0.321 RESID 51 (K): CA 57.119 57.119 57.109 0.010 RESID 51 (K): CB 33.975 33.975 29.519 4.456 RESID 51 (K): H 7.764 7.764 8.261 -0.497 RESID 52 (T): N 112.742 112.742 108.613 4.129 RESID 52 (T): HA 5.437 5.437 5.361 0.076 RESID 52 (T): C 174.733 174.733 172.949 1.784 RESID 52 (T): CA 62.078 62.078 59.756 2.322 RESID 52 (T): CB 63.076 63.076 72.281 -9.205 RESID 52 (T): H 7.261 7.261 7.830 -0.569 RESID 53 (F): N 132.937 132.937 122.986 9.951 RESID 53 (F): HA 5.641 5.641 5.418 0.223 RESID 53 (F): C 174.377 174.377 173.331 1.046 RESID 53 (F): CA 56.995 56.995 56.392 0.603 RESID 53 (F): CB 42.679 42.679 43.158 -0.479 RESID 53 (F): H 10.363 10.363 9.276 1.087 RESID 54 (T): N 119.069 119.069 123.573 -4.504 RESID 54 (T): HA 5.140 5.140 5.063 0.077 RESID 54 (T): C 172.417 172.417 173.348 -0.931 RESID 54 (T): CA 61.408 61.408 61.093 0.315 RESID 54 (T): CB 65.839 65.839 71.147 -5.308 RESID 54 (T): H 9.011 9.011 9.086 -0.075 RESID 55 (V): N 125.268 125.268 127.632 -2.364 RESID 55 (V): HA 4.382 4.382 4.452 -0.070 RESID 55 (V): CA 57.834 57.834 60.587 -2.753 RESID 55 (V): CB 32.223 32.223 30.349 1.874 RESID 55 (V): H 8.122 8.122 8.692 -0.570 RESID 56 (T): N 125.548 125.548 124.487 1.061 RESID 56 (T): C 173.901 173.901 173.173 0.728 RESID 56 (T): CA 61.272 61.272 61.930 -0.658 RESID 56 (T): H 8.306 8.306 8.066 0.240 N HA C CA CB H RESID 3 (T): 2.617 -0.153 0.447 0.682 1.431 0.151 RESID 4 (Y): 1.626 0.591 -1.450 -1.421 3.269 0.662 RESID 5 (K): -0.068 0.739 -2.838 -1.469 -3.531 0.074 RESID 6 (L): 0.262 0.032 -0.511 -1.414 ----- 0.392 RESID 7 (I): 0.020 -0.365 0.233 0.495 -2.885 -0.247 RESID 8 (L): 1.084 -0.277 -0.603 0.485 -2.214 -0.133 RESID 9 (N): 6.148 0.275 1.342 -1.595 -3.135 -0.223 RESID 10 (G): 1.448 ----- -1.112 0.488 ----- -0.690 RESID 11 (K): 3.153 -0.207 1.983 0.782 -0.077 0.848 RESID 12 (T): -1.182 -0.020 0.041 -1.062 -0.377 0.521 RESID 13 (L): 8.136 -0.503 -1.216 1.830 -1.585 -0.284 RESID 14 (K): 6.200 -0.041 0.380 -0.956 -1.079 -0.153 RESID 15 (G): 4.108 ----- -1.207 -0.202 ----- -0.196 RESID 16 (E): -1.493 0.546 0.310 -0.838 0.909 -0.191 RESID 17 (T): -0.662 -0.089 -0.721 0.272 -2.107 -0.353 RESID 18 (T): 1.097 0.880 0.028 -1.681 1.404 -0.499 RESID 19 (T): -2.752 -0.191 -1.873 0.511 -0.729 0.169 RESID 20 (E): 1.389 0.679 1.016 -1.000 0.313 -0.626 RESID 21 (A): -1.177 0.126 1.531 -0.150 2.368 0.629 RESID 22 (V): -1.665 0.090 -0.913 -0.757 -0.366 0.051 RESID 23 (D): 0.519 -0.412 -1.645 -0.942 -0.749 -0.627 RESID 24 (A): -0.518 0.045 0.552 -0.887 -1.246 -0.269 RESID 25 (A): 2.493 -0.084 0.942 -0.471 -0.408 -0.583 RESID 26 (T): 2.457 0.091 -0.395 0.185 -1.707 0.776 RESID 27 (A): 1.796 -0.976 -2.132 -0.792 -0.635 -0.631 RESID 28 (E): -0.094 -1.251 -1.375 -0.003 3.039 -0.219 RESID 29 (K): -0.198 -0.228 0.700 0.684 -0.222 -0.994 RESID 30 (V): 3.031 -0.111 1.326 -0.058 -0.316 -0.701 RESID 31 (F): 4.036 ----- 0.704 -4.629 ----- -0.344 RESID 32 (K): 3.821 0.088 0.937 -0.638 -0.174 1.173 RESID 33 (Q): 3.345 -0.036 -1.446 -0.681 -0.732 -0.359 RESID 34 (Y): 2.311 -0.018 1.651 0.907 0.596 -0.115 RESID 35 (A): 3.383 0.193 -5.409 1.090 -0.614 0.458 RESID 36 (N): 2.240 -0.291 0.991 1.643 0.041 -0.377 RESID 37 (D): 2.672 -0.184 -0.911 0.246 0.804 0.356 RESID 38 (N): 1.150 -0.257 -1.569 1.702 ----- -0.412 RESID 39 (G): 1.929 ----- 3.923 1.286 ----- 0.046 RESID 40 (V): 3.079 -0.729 -0.283 0.724 -1.338 0.216 RESID 41 (D): 2.338 -0.062 -0.338 -1.281 -0.058 -0.378 RESID 42 (G): 0.409 ----- -1.051 0.785 ----- -0.155 RESID 43 (E): 2.760 0.190 0.276 -0.470 0.384 0.034 RESID 44 (W): 3.453 0.269 0.440 0.955 0.803 0.534 RESID 45 (T): -4.072 0.090 -0.459 -0.903 2.003 0.618 RESID 46 (Y): -2.555 -0.021 -1.249 1.500 -0.868 0.273 RESID 47 (D): 6.306 -0.265 -1.866 -0.829 0.640 -1.131 RESID 48 (D): 2.584 -0.529 1.569 0.218 0.971 -0.398 RESID 49 (A): -1.178 -0.272 0.167 0.938 -1.266 0.065 RESID 50 (T): -7.728 0.098 0.228 -3.395 0.169 -1.440 RESID 51 (K): 9.426 0.162 -0.321 0.010 4.456 -0.497 RESID 52 (T): 4.129 0.076 1.784 2.322 -9.205 -0.569 RESID 53 (F): 9.951 0.223 1.046 0.603 -0.479 1.087 RESID 54 (T): -4.504 0.077 -0.931 0.315 -5.308 -0.075 RESID 55 (V): -2.364 -0.070 ----- -2.753 1.874 -0.570 RESID 56 (T): 1.061 ----- 0.728 -0.658 ----- 0.240 DATA CS_STAT_INFO N RMS: 3.611 ppm Count: 55 Average Difference: -1.636 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 58 Average Difference: 0.040 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.507 ppm Count: 54 Average Difference: 0.099 +/- 1.518 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 55 Average Difference: 0.198 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 2.233 ppm Count: 46 Average Difference: 0.390 +/- 2.223 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 55 Average Difference: 0.094 +/- 0.533 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.750 113.750 109.315 4.435 RESID 2 (G): C 176.605 176.605 172.382 4.223 RESID 2 (G): CA 44.589 44.589 45.230 -0.641 RESID 2 (G): H 8.454 8.454 8.560 -0.106 RESID 3 (T): N 118.182 118.182 114.577 3.605 RESID 3 (T): HA 4.594 4.594 4.839 -0.245 RESID 3 (T): C 173.943 173.943 173.075 0.868 RESID 3 (T): CA 62.633 62.633 61.703 0.930 RESID 3 (T): CB 72.413 72.413 71.987 0.426 RESID 3 (T): H 8.076 8.076 7.875 0.201 RESID 4 (Y): N 128.256 128.256 123.072 5.184 RESID 4 (Y): HA 5.271 5.271 4.868 0.403 RESID 4 (Y): C 174.213 174.213 174.739 -0.526 RESID 4 (Y): CA 56.625 56.625 57.189 -0.564 RESID 4 (Y): CB 42.657 42.657 41.715 0.942 RESID 4 (Y): H 9.273 9.273 9.311 -0.038 RESID 5 (K): N 124.678 124.678 125.033 -0.355 RESID 5 (K): HA 5.169 5.169 4.775 0.394 RESID 5 (K): C 172.616 172.616 175.205 -2.589 RESID 5 (K): CA 54.875 54.875 55.942 -1.067 RESID 5 (K): CB 28.908 28.908 33.315 -4.407 RESID 5 (K): H 9.075 9.075 8.598 0.477 RESID 6 (L): N 128.375 128.375 128.720 -0.345 RESID 6 (L): HA 4.839 4.839 5.027 -0.188 RESID 6 (L): C 174.425 174.425 175.224 -0.799 RESID 6 (L): CA 52.459 52.459 53.211 -0.752 RESID 6 (L): H 8.541 8.541 8.719 -0.178 RESID 7 (I): N 128.123 128.123 128.596 -0.473 RESID 7 (I): HA 4.221 4.221 4.495 -0.274 RESID 7 (I): C 174.566 174.566 174.203 0.363 RESID 7 (I): CA 60.226 60.226 60.283 -0.057 RESID 7 (I): CB 37.977 37.977 39.140 -1.163 RESID 7 (I): H 9.020 9.020 8.643 0.377 RESID 8 (L): N 127.628 127.628 129.419 -1.791 RESID 8 (L): HA 4.383 4.383 4.515 -0.132 RESID 8 (L): C 174.640 174.640 174.336 0.304 RESID 8 (L): CA 54.428 54.428 53.906 0.522 RESID 8 (L): CB 42.014 42.014 44.751 -2.737 RESID 8 (L): H 8.640 8.640 9.052 -0.412 RESID 9 (N): N 128.380 128.380 124.976 3.404 RESID 9 (N): HA 5.214 5.214 4.945 0.269 RESID 9 (N): C 175.683 175.683 173.812 1.871 RESID 9 (N): CA 50.778 50.778 52.317 -1.539 RESID 9 (N): CB 37.691 37.691 41.447 -3.756 RESID 9 (N): H 8.830 8.830 8.692 0.138 RESID 10 (G): N 111.563 111.563 111.836 -0.273 RESID 10 (G): C 173.311 173.311 174.040 -0.729 RESID 10 (G): CA 44.735 44.735 43.666 1.069 RESID 10 (G): H 7.831 7.831 8.489 -0.658 RESID 11 (K): N 122.942 122.942 119.680 3.262 RESID 11 (K): HA 3.990 3.990 4.252 -0.262 RESID 11 (K): C 178.822 178.822 176.564 2.258 RESID 11 (K): CA 58.885 58.885 58.380 0.504 RESID 11 (K): CB 32.330 32.330 32.100 0.230 RESID 11 (K): H 9.419 9.419 8.613 0.806 RESID 12 (T): N 110.192 110.192 111.491 -1.299 RESID 12 (T): HA 4.312 4.312 4.293 0.019 RESID 12 (T): C 173.575 173.575 173.488 0.087 RESID 12 (T): CA 61.517 61.517 63.162 -1.645 RESID 12 (T): CB 69.598 69.598 69.881 -0.283 RESID 12 (T): H 8.743 8.743 8.092 0.651 RESID 13 (L): N 127.300 127.300 118.760 8.540 RESID 13 (L): HA 4.401 4.401 4.762 -0.361 RESID 13 (L): C 173.148 173.148 174.258 -1.110 RESID 13 (L): CA 54.953 54.953 53.148 1.805 RESID 13 (L): CB 43.166 43.166 44.416 -1.250 RESID 13 (L): H 7.273 7.273 7.507 -0.234 RESID 14 (K): N 125.544 125.544 119.406 6.138 RESID 14 (K): HA 5.097 5.097 5.017 0.080 RESID 14 (K): C 176.255 176.255 175.576 0.679 RESID 14 (K): CA 53.661 53.661 55.118 -1.457 RESID 14 (K): CB 34.743 34.743 36.533 -1.790 RESID 14 (K): H 8.062 8.062 8.119 -0.057 RESID 15 (G): N 111.144 111.144 107.643 3.501 RESID 15 (G): C 171.151 171.151 171.704 -0.553 RESID 15 (G): CA 45.006 45.006 45.702 -0.696 RESID 15 (G): H 8.349 8.349 8.357 -0.008 RESID 16 (E): N 120.581 120.581 121.784 -1.203 RESID 16 (E): HA 5.546 5.546 5.484 0.062 RESID 16 (E): C 175.034 175.034 175.241 -0.207 RESID 16 (E): CA 54.528 54.528 55.075 -0.547 RESID 16 (E): CB 33.817 33.817 32.377 1.440 RESID 16 (E): H 8.346 8.346 8.472 -0.126 RESID 17 (T): N 117.658 117.658 117.870 -0.212 RESID 17 (T): HA 4.622 4.622 4.811 -0.189 RESID 17 (T): C 171.834 171.834 172.763 -0.929 RESID 17 (T): CA 60.610 60.610 60.206 0.404 RESID 17 (T): CB 69.030 69.030 70.779 -1.749 RESID 17 (T): H 8.636 8.636 8.663 -0.027 RESID 18 (T): N 113.707 113.707 112.328 1.379 RESID 18 (T): HA 5.794 5.794 5.422 0.372 RESID 18 (T): C 173.871 173.871 173.795 0.076 RESID 18 (T): CA 59.750 59.750 60.681 -0.931 RESID 18 (T): CB 73.077 73.077 71.819 1.258 RESID 18 (T): H 7.970 7.970 8.487 -0.517 RESID 19 (T): N 116.670 116.670 116.985 -0.315 RESID 19 (T): HA 4.606 4.606 4.687 -0.081 RESID 19 (T): C 171.009 171.009 172.496 -1.487 RESID 19 (T): CA 62.179 62.179 61.105 1.073 RESID 19 (T): CB 70.463 70.463 70.074 0.389 RESID 19 (T): H 9.018 9.018 8.588 0.430 RESID 20 (E): N 126.491 126.491 125.830 0.661 RESID 20 (E): HA 5.528 5.528 5.015 0.513 RESID 20 (E): C 176.205 176.205 174.694 1.511 RESID 20 (E): CA 54.574 54.574 54.923 -0.349 RESID 20 (E): CB 30.757 30.757 30.577 0.180 RESID 20 (E): H 7.922 7.922 8.609 -0.687 RESID 21 (A): N 126.835 126.835 127.033 -0.198 RESID 21 (A): HA 4.740 4.740 4.557 0.183 RESID 21 (A): C 177.223 177.223 176.686 0.537 RESID 21 (A): CA 50.945 50.945 51.028 -0.083 RESID 21 (A): CB 23.578 23.578 21.148 2.430 RESID 21 (A): H 9.183 9.183 8.374 0.809 RESID 22 (V): N 117.316 117.316 119.380 -2.064 RESID 22 (V): HA 4.137 4.137 3.988 0.149 RESID 22 (V): C 174.432 174.432 175.143 -0.711 RESID 22 (V): CA 63.321 63.321 64.025 -0.704 RESID 22 (V): CB 32.120 32.120 32.352 -0.232 RESID 22 (V): H 8.519 8.519 8.590 -0.071 RESID 23 (D): N 116.395 116.395 116.440 -0.045 RESID 23 (D): HA 4.580 4.580 4.958 -0.378 RESID 23 (D): C 174.391 174.391 175.934 -1.543 RESID 23 (D): CA 52.345 52.345 53.352 -1.007 RESID 23 (D): CB 42.149 42.149 42.784 -0.635 RESID 23 (D): H 7.191 7.191 7.816 -0.625 RESID 24 (A): N 123.019 123.019 123.450 -0.431 RESID 24 (A): HA 3.349 3.349 3.352 -0.003 RESID 24 (A): C 179.001 179.001 178.493 0.508 RESID 24 (A): CA 54.346 54.346 55.004 -0.658 RESID 24 (A): CB 17.327 17.327 18.518 -1.191 RESID 24 (A): H 8.315 8.315 8.720 -0.405 RESID 25 (A): N 122.203 122.203 120.644 1.559 RESID 25 (A): HA 3.891 3.891 3.965 -0.074 RESID 25 (A): C 180.736 180.736 179.671 1.065 RESID 25 (A): CA 54.646 54.646 55.005 -0.359 RESID 25 (A): CB 17.623 17.623 17.890 -0.267 RESID 25 (A): H 7.982 7.982 8.392 -0.410 RESID 26 (T): N 118.231 118.231 115.619 2.612 RESID 26 (T): HA 3.973 3.973 3.872 0.101 RESID 26 (T): C 175.969 175.969 176.356 -0.387 RESID 26 (T): CA 66.690 66.690 66.486 0.204 RESID 26 (T): CB 66.977 66.977 68.608 -1.631 RESID 26 (T): H 8.258 8.258 7.569 0.689 RESID 27 (A): N 125.522 125.522 124.450 1.072 RESID 27 (A): HA 3.008 3.008 3.944 -0.936 RESID 27 (A): C 176.928 176.928 178.980 -2.052 RESID 27 (A): CA 54.544 54.544 55.275 -0.731 RESID 27 (A): CB 17.299 17.299 17.999 -0.700 RESID 27 (A): H 6.992 6.992 7.557 -0.565 RESID 28 (E): N 118.584 118.584 118.537 0.047 RESID 28 (E): HA 2.575 2.575 3.729 -1.154 RESID 28 (E): C 177.127 177.127 178.734 -1.607 RESID 28 (E): CA 59.522 59.522 59.407 0.115 RESID 28 (E): CB 32.612 32.612 29.372 3.240 RESID 28 (E): H 8.284 8.284 8.239 0.045 RESID 29 (K): N 118.504 118.504 118.865 -0.361 RESID 29 (K): HA 3.654 3.654 3.824 -0.170 RESID 29 (K): C 179.844 179.844 179.409 0.435 RESID 29 (K): CA 59.589 59.589 59.192 0.397 RESID 29 (K): CB 32.200 32.200 32.424 -0.224 RESID 29 (K): H 6.861 6.861 8.032 -1.171 RESID 30 (V): N 122.501 122.501 118.817 3.684 RESID 30 (V): HA 3.550 3.550 3.746 -0.196 RESID 30 (V): C 179.643 179.643 178.479 1.164 RESID 30 (V): CA 65.870 65.870 65.927 -0.057 RESID 30 (V): CB 31.729 31.729 31.563 0.166 RESID 30 (V): H 7.203 7.203 8.104 -0.901 RESID 31 (F): N 122.601 122.601 119.411 3.190 RESID 31 (F): C 178.161 178.161 177.597 0.564 RESID 31 (F): CA 55.903 55.903 60.162 -4.259 RESID 31 (F): H 8.398 8.398 8.554 -0.156 RESID 32 (K): N 124.739 124.739 121.121 3.618 RESID 32 (K): HA 4.085 4.085 4.080 0.005 RESID 32 (K): C 179.432 179.432 178.568 0.864 RESID 32 (K): CA 59.714 59.714 60.429 -0.716 RESID 32 (K): CB 31.660 31.660 31.947 -0.287 RESID 32 (K): H 9.078 9.078 8.082 0.996 RESID 33 (Q): N 121.561 121.561 117.880 3.681 RESID 33 (Q): HA 3.986 3.986 3.997 -0.011 RESID 33 (Q): C 176.867 176.867 178.279 -1.412 RESID 33 (Q): CA 58.531 58.531 59.000 -0.469 RESID 33 (Q): CB 27.914 27.914 28.626 -0.712 RESID 33 (Q): H 7.325 7.325 7.738 -0.413 RESID 34 (Y): N 122.729 122.729 120.397 2.332 RESID 34 (Y): HA 4.206 4.206 4.209 -0.003 RESID 34 (Y): C 178.875 178.875 177.189 1.686 RESID 34 (Y): CA 61.673 61.673 60.809 0.864 RESID 34 (Y): CB 38.779 38.779 38.129 0.650 RESID 34 (Y): H 8.165 8.165 8.254 -0.089 RESID 35 (A): N 124.565 124.565 121.267 3.298 RESID 35 (A): HA 3.754 3.754 3.281 0.473 RESID 35 (A): C 174.251 174.251 179.437 -5.186 RESID 35 (A): CA 56.260 56.260 54.980 1.280 RESID 35 (A): CB 17.622 17.622 17.961 -0.339 RESID 35 (A): H 9.126 9.126 8.813 0.313 RESID 36 (N): N 119.406 119.406 117.338 2.068 RESID 36 (N): HA 4.370 4.370 4.528 -0.158 RESID 36 (N): C 179.225 179.225 177.098 2.127 RESID 36 (N): CA 56.845 56.845 56.197 0.648 RESID 36 (N): CB 38.724 38.724 38.794 -0.070 RESID 36 (N): H 8.156 8.156 8.433 -0.277 RESID 37 (D): N 123.289 123.289 118.977 4.312 RESID 37 (D): HA 4.291 4.291 4.421 -0.130 RESID 37 (D): C 176.917 176.917 178.340 -1.423 RESID 37 (D): CA 56.791 56.791 56.437 0.354 RESID 37 (D): CB 41.927 41.927 41.072 0.855 RESID 37 (D): H 8.854 8.854 8.257 0.597 RESID 38 (N): N 117.154 117.154 116.009 1.145 RESID 38 (N): HA 4.528 4.528 4.642 -0.114 RESID 38 (N): C 173.809 173.809 175.627 -1.818 RESID 38 (N): CA 53.604 53.604 53.030 0.574 RESID 38 (N): H 7.302 7.302 7.905 -0.603 RESID 39 (G): N 109.931 109.931 106.566 3.365 RESID 39 (G): C 177.482 177.482 173.049 4.433 RESID 39 (G): CA 46.647 46.647 44.961 1.686 RESID 39 (G): H 7.716 7.716 7.565 0.151 RESID 40 (V): N 122.793 122.793 119.755 3.038 RESID 40 (V): HA 4.099 4.099 4.917 -0.818 RESID 40 (V): C 173.752 173.752 174.024 -0.272 RESID 40 (V): CA 61.738 61.738 61.038 0.700 RESID 40 (V): CB 32.918 32.918 33.985 -1.067 RESID 40 (V): H 8.027 8.027 7.843 0.184 RESID 41 (D): N 129.935 129.935 127.494 2.441 RESID 41 (D): HA 4.825 4.825 4.828 -0.003 RESID 41 (D): C 174.270 174.270 174.951 -0.681 RESID 41 (D): CA 52.473 52.473 53.718 -1.245 RESID 41 (D): CB 42.513 42.513 43.109 -0.596 RESID 41 (D): H 8.588 8.588 8.786 -0.198 RESID 42 (G): N 109.126 109.126 109.712 -0.586 RESID 42 (G): C 171.778 171.778 173.155 -1.377 RESID 42 (G): CA 45.243 45.243 44.359 0.884 RESID 42 (G): H 7.672 7.672 7.761 -0.089 RESID 43 (E): N 122.448 122.448 122.018 0.430 RESID 43 (E): HA 4.628 4.628 4.337 0.291 RESID 43 (E): C 176.874 176.874 176.283 0.591 RESID 43 (E): CA 55.350 55.350 55.866 -0.516 RESID 43 (E): CB 31.207 31.207 30.048 1.159 RESID 43 (E): H 8.089 8.089 8.247 -0.158 RESID 44 (W): N 130.232 130.232 128.790 1.442 RESID 44 (W): HA 5.313 5.313 5.048 0.265 RESID 44 (W): C 176.867 176.867 176.574 0.293 RESID 44 (W): CA 57.688 57.688 56.797 0.890 RESID 44 (W): CB 30.268 30.268 29.394 0.874 RESID 44 (W): H 9.284 9.284 8.688 0.596 RESID 45 (T): N 116.544 116.544 121.073 -4.529 RESID 45 (T): HA 4.626 4.626 4.852 -0.226 RESID 45 (T): C 172.518 172.518 173.536 -1.018 RESID 45 (T): CA 60.392 60.392 61.145 -0.753 RESID 45 (T): CB 72.517 72.517 70.701 1.816 RESID 45 (T): H 9.192 9.192 9.178 0.014 RESID 46 (Y): N 122.420 122.420 123.861 -1.441 RESID 46 (Y): HA 4.375 4.375 4.439 -0.064 RESID 46 (Y): C 173.077 173.077 174.776 -1.699 RESID 46 (Y): CA 56.663 56.663 55.216 1.447 RESID 46 (Y): CB 38.701 38.701 38.551 0.150 RESID 46 (Y): H 8.512 8.512 8.428 0.084 RESID 47 (D): N 130.329 130.329 123.535 6.794 RESID 47 (D): HA 4.520 4.520 4.846 -0.326 RESID 47 (D): C 174.266 174.266 176.012 -1.746 RESID 47 (D): CA 51.864 51.864 52.472 -0.608 RESID 47 (D): CB 42.670 42.670 42.248 0.421 RESID 47 (D): H 7.613 7.613 8.822 -1.209 RESID 48 (D): N 126.699 126.699 126.573 0.126 RESID 48 (D): HA 4.019 4.019 4.428 -0.409 RESID 48 (D): C 177.981 177.981 177.221 0.760 RESID 48 (D): CA 56.198 56.198 56.576 -0.378 RESID 48 (D): CB 41.614 41.614 40.711 0.903 RESID 48 (D): H 8.422 8.422 8.777 -0.355 RESID 49 (A): N 121.819 121.819 121.763 0.056 RESID 49 (A): HA 4.021 4.021 4.252 -0.231 RESID 49 (A): C 179.522 179.522 178.820 0.702 RESID 49 (A): CA 54.829 54.829 54.587 0.242 RESID 49 (A): CB 18.168 18.168 18.678 -0.510 RESID 49 (A): H 8.202 8.202 7.850 0.352 RESID 50 (T): N 105.089 105.089 111.322 -6.233 RESID 50 (T): HA 4.318 4.318 4.294 0.024 RESID 50 (T): C 174.943 174.943 174.587 0.356 RESID 50 (T): CA 60.343 60.343 62.569 -2.226 RESID 50 (T): CB 69.532 69.532 69.529 0.003 RESID 50 (T): H 6.890 6.890 8.300 -1.410 RESID 51 (K): N 125.512 125.512 118.038 7.474 RESID 51 (K): HA 4.079 4.079 4.003 0.076 RESID 51 (K): C 174.733 174.733 174.833 -0.100 RESID 51 (K): CA 57.119 57.119 57.095 0.024 RESID 51 (K): CB 33.975 33.975 29.932 4.043 RESID 51 (K): H 7.764 7.764 8.114 -0.350 RESID 52 (T): N 112.742 112.742 109.397 3.345 RESID 52 (T): HA 5.437 5.437 5.459 -0.022 RESID 52 (T): C 174.733 174.733 172.823 1.910 RESID 52 (T): CA 62.078 62.078 60.377 1.702 RESID 52 (T): CB 63.076 63.076 72.466 -9.389 RESID 52 (T): H 7.261 7.261 8.211 -0.950 RESID 53 (F): N 132.937 132.937 123.161 9.776 RESID 53 (F): HA 5.641 5.641 5.279 0.362 RESID 53 (F): C 174.377 174.377 173.897 0.480 RESID 53 (F): CA 56.995 56.995 56.322 0.673 RESID 53 (F): CB 42.679 42.679 41.976 0.703 RESID 53 (F): H 10.363 10.363 9.302 1.061 RESID 54 (T): N 119.069 119.069 123.701 -4.632 RESID 54 (T): HA 5.140 5.140 5.226 -0.086 RESID 54 (T): C 172.417 172.417 173.536 -1.119 RESID 54 (T): CA 61.408 61.408 61.297 0.111 RESID 54 (T): CB 65.839 65.839 70.764 -4.925 RESID 54 (T): H 9.011 9.011 8.970 0.041 RESID 55 (V): N 125.268 125.268 127.813 -2.545 RESID 55 (V): HA 4.382 4.382 4.324 0.058 RESID 55 (V): CA 57.834 57.834 60.420 -2.586 RESID 55 (V): CB 32.223 32.223 29.939 2.284 RESID 55 (V): H 8.122 8.122 8.685 -0.563 RESID 56 (T): N 125.548 125.548 124.468 1.080 RESID 56 (T): C 173.901 173.901 173.784 0.117 RESID 56 (T): CA 61.272 61.272 62.102 -0.830 RESID 56 (T): H 8.306 8.306 8.557 -0.251 N HA C CA CB H RESID 3 (T): 3.605 -0.245 0.868 0.930 0.426 0.201 RESID 4 (Y): 5.184 0.403 -0.526 -0.564 0.942 -0.038 RESID 5 (K): -0.355 0.394 -2.589 -1.067 -4.407 0.477 RESID 6 (L): -0.345 -0.188 -0.799 -0.752 ----- -0.178 RESID 7 (I): -0.473 -0.274 0.363 -0.057 -1.163 0.377 RESID 8 (L): -1.791 -0.132 0.304 0.522 -2.737 -0.412 RESID 9 (N): 3.404 0.269 1.871 -1.539 -3.756 0.138 RESID 10 (G): -0.273 ----- -0.729 1.069 ----- -0.658 RESID 11 (K): 3.262 -0.262 2.258 0.504 0.230 0.806 RESID 12 (T): -1.299 0.019 0.087 -1.645 -0.283 0.651 RESID 13 (L): 8.540 -0.361 -1.110 1.805 -1.250 -0.234 RESID 14 (K): 6.138 0.080 0.679 -1.457 -1.790 -0.057 RESID 15 (G): 3.501 ----- -0.553 -0.696 ----- -0.008 RESID 16 (E): -1.203 0.062 -0.207 -0.547 1.440 -0.126 RESID 17 (T): -0.212 -0.189 -0.929 0.404 -1.749 -0.027 RESID 18 (T): 1.379 0.372 0.076 -0.931 1.258 -0.517 RESID 19 (T): -0.315 -0.081 -1.487 1.073 0.389 0.430 RESID 20 (E): 0.661 0.513 1.511 -0.349 0.180 -0.687 RESID 21 (A): -0.198 0.183 0.537 -0.083 2.430 0.809 RESID 22 (V): -2.064 0.149 -0.711 -0.704 -0.232 -0.071 RESID 23 (D): -0.045 -0.378 -1.543 -1.007 -0.635 -0.625 RESID 24 (A): -0.431 -0.003 0.508 -0.658 -1.191 -0.405 RESID 25 (A): 1.559 -0.074 1.065 -0.359 -0.267 -0.410 RESID 26 (T): 2.612 0.101 -0.387 0.204 -1.631 0.689 RESID 27 (A): 1.072 -0.936 -2.052 -0.731 -0.700 -0.565 RESID 28 (E): 0.047 -1.154 -1.607 0.115 3.240 0.045 RESID 29 (K): -0.361 -0.170 0.435 0.397 -0.224 -1.171 RESID 30 (V): 3.684 -0.196 1.164 -0.057 0.166 -0.901 RESID 31 (F): 3.190 ----- 0.564 -4.259 ----- -0.156 RESID 32 (K): 3.618 0.005 0.864 -0.716 -0.287 0.996 RESID 33 (Q): 3.681 -0.011 -1.412 -0.469 -0.712 -0.413 RESID 34 (Y): 2.332 -0.003 1.686 0.864 0.650 -0.089 RESID 35 (A): 3.298 0.473 -5.186 1.280 -0.339 0.313 RESID 36 (N): 2.068 -0.158 2.127 0.648 -0.070 -0.277 RESID 37 (D): 4.312 -0.130 -1.423 0.354 0.855 0.597 RESID 38 (N): 1.145 -0.114 -1.818 0.574 ----- -0.603 RESID 39 (G): 3.365 ----- 4.433 1.686 ----- 0.151 RESID 40 (V): 3.038 -0.818 -0.272 0.700 -1.067 0.184 RESID 41 (D): 2.441 -0.003 -0.681 -1.245 -0.596 -0.198 RESID 42 (G): -0.586 ----- -1.377 0.884 ----- -0.089 RESID 43 (E): 0.430 0.291 0.591 -0.516 1.159 -0.158 RESID 44 (W): 1.442 0.265 0.293 0.890 0.874 0.596 RESID 45 (T): -4.529 -0.226 -1.018 -0.753 1.816 0.014 RESID 46 (Y): -1.441 -0.064 -1.699 1.447 0.150 0.084 RESID 47 (D): 6.794 -0.326 -1.746 -0.608 0.421 -1.209 RESID 48 (D): 0.126 -0.409 0.760 -0.378 0.903 -0.355 RESID 49 (A): 0.056 -0.231 0.702 0.242 -0.510 0.352 RESID 50 (T): -6.233 0.024 0.356 -2.226 0.003 -1.410 RESID 51 (K): 7.474 0.076 -0.100 0.024 4.043 -0.350 RESID 52 (T): 3.345 -0.022 1.910 1.702 -9.389 -0.950 RESID 53 (F): 9.776 0.362 0.480 0.673 0.703 1.061 RESID 54 (T): -4.632 -0.086 -1.119 0.111 -4.925 0.041 RESID 55 (V): -2.545 0.058 ----- -2.586 2.284 -0.563 RESID 56 (T): 1.080 ----- 0.117 -0.830 ----- -0.251 DATA CS_STAT_INFO N RMS: 3.433 ppm Count: 55 Average Difference: -1.505 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 58 Average Difference: 0.076 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.578 ppm Count: 54 Average Difference: 0.042 +/- 1.593 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 55 Average Difference: 0.170 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 2.194 ppm Count: 46 Average Difference: 0.334 +/- 2.192 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 55 Average Difference: 0.095 +/- 0.541 ppm