For BMRB entry 19605: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 118.862 -1.982 RESID 2 (S): HA 4.512 4.512 4.713 -0.201 RESID 2 (S): C 173.604 173.604 174.353 -0.749 RESID 2 (S): CA 57.780 57.780 58.087 -0.306 RESID 2 (S): CB 64.797 64.797 63.030 1.767 RESID 2 (S): H 8.343 8.343 8.467 -0.124 RESID 3 (R): N 125.018 125.018 128.343 -3.325 RESID 3 (R): HA 4.388 4.388 4.428 -0.040 RESID 3 (R): C 176.056 176.056 174.835 1.221 RESID 3 (R): CA 55.092 55.092 55.852 -0.760 RESID 3 (R): CB 30.458 30.458 31.696 -1.238 RESID 3 (R): H 8.135 8.135 8.105 0.030 RESID 4 (V): N 130.625 130.625 123.398 7.227 RESID 4 (V): HA 3.629 3.629 4.101 -0.472 RESID 4 (V): CA 60.217 60.217 60.546 -0.329 RESID 4 (V): CB 31.698 31.698 32.087 -0.389 RESID 4 (V): H 8.329 8.329 8.055 0.274 RESID 5 (P): HA 4.167 4.167 4.526 -0.359 RESID 5 (P): C 175.420 175.420 175.877 -0.457 RESID 5 (P): CA 62.283 62.283 62.282 0.001 RESID 5 (P): CB 31.698 31.698 32.456 -0.758 RESID 6 (S): N 117.470 117.470 118.286 -0.816 RESID 6 (S): HA 4.240 4.240 4.450 -0.210 RESID 6 (S): C 176.008 176.008 175.045 0.963 RESID 6 (S): CA 58.251 58.251 57.928 0.323 RESID 6 (S): CB 62.779 62.779 63.110 -0.331 RESID 6 (S): H 8.303 8.303 8.411 -0.108 RESID 7 (V): N 120.063 120.063 119.765 0.298 RESID 7 (V): HA 4.277 4.277 4.341 -0.064 RESID 7 (V): C 173.746 173.746 175.695 -1.949 RESID 7 (V): CA 59.059 59.059 61.109 -2.050 RESID 7 (V): CB 32.029 32.029 32.167 -0.139 RESID 7 (V): H 8.733 8.733 8.620 0.113 RESID 8 (A): N 124.872 124.872 123.432 1.440 RESID 8 (A): HA 3.591 3.591 4.311 -0.721 RESID 8 (A): C 178.648 178.648 178.526 0.122 RESID 8 (A): CA 53.025 53.025 53.294 -0.269 RESID 8 (A): CB 17.314 17.314 18.203 -0.890 RESID 8 (A): H 6.818 6.818 7.774 -0.956 RESID 9 (G): N 112.849 112.849 112.046 0.803 RESID 9 (G): C 174.194 174.194 174.174 0.020 RESID 9 (G): CA 44.924 44.924 45.043 -0.119 RESID 9 (G): H 8.488 8.488 9.024 -0.536 RESID 10 (L): N 122.262 122.262 121.690 0.572 RESID 10 (L): HA 4.357 4.357 4.625 -0.268 RESID 10 (L): C 176.409 176.409 175.728 0.681 RESID 10 (L): CA 53.604 53.604 53.306 0.298 RESID 10 (L): CB 42.775 42.775 43.121 -0.346 RESID 10 (L): H 7.247 7.247 7.775 -0.528 RESID 11 (D): N 118.831 118.831 118.363 0.468 RESID 11 (D): HA 4.743 4.743 4.735 0.008 RESID 11 (D): C 176.857 176.857 178.054 -1.197 RESID 11 (D): CA 52.446 52.446 53.728 -1.282 RESID 11 (D): CB 41.369 41.369 42.742 -1.373 RESID 11 (D): H 7.615 7.615 8.327 -0.712 RESID 12 (V): N 122.055 122.055 122.884 -0.829 RESID 12 (V): HA 3.233 3.233 3.701 -0.468 RESID 12 (V): C 177.022 177.022 177.449 -0.427 RESID 12 (V): CA 67.280 67.280 66.959 0.321 RESID 12 (V): CB 31.119 31.119 31.489 -0.370 RESID 12 (V): H 8.422 8.422 8.047 0.375 RESID 13 (D): N 121.428 121.428 119.472 1.956 RESID 13 (D): HA 4.201 4.201 4.353 -0.152 RESID 13 (D): C 179.002 179.002 177.868 1.134 RESID 13 (D): CA 57.970 57.970 57.434 0.536 RESID 13 (D): CB 39.634 39.634 40.561 -0.927 RESID 13 (D): H 8.085 8.085 8.491 -0.406 RESID 14 (A): N 126.571 126.571 121.200 5.371 RESID 14 (A): HA 4.058 4.058 4.230 -0.172 RESID 14 (A): C 180.675 180.675 179.386 1.289 RESID 14 (A): CA 54.265 54.265 54.592 -0.327 RESID 14 (A): CB 18.472 18.472 18.311 0.161 RESID 14 (A): H 8.043 8.043 7.169 0.874 RESID 15 (A): N 124.633 124.633 121.335 3.298 RESID 15 (A): HA 3.747 3.747 4.028 -0.281 RESID 15 (A): C 178.507 178.507 179.510 -1.003 RESID 15 (A): CA 54.790 54.790 54.822 -0.032 RESID 15 (A): CB 17.976 17.976 18.216 -0.240 RESID 15 (A): H 8.580 8.580 7.996 0.584 RESID 16 (R): N 119.849 119.849 118.559 1.290 RESID 16 (R): HA 3.627 3.627 4.047 -0.420 RESID 16 (R): C 177.918 177.918 178.329 -0.411 RESID 16 (R): CA 60.134 60.134 59.394 0.740 RESID 16 (R): CB 29.714 29.714 30.247 -0.533 RESID 16 (R): H 8.538 8.538 8.345 0.193 RESID 17 (Q): N 119.457 119.457 118.456 1.001 RESID 17 (Q): HA 3.698 3.698 4.068 -0.370 RESID 17 (Q): C 177.352 177.352 178.334 -0.982 RESID 17 (Q): CA 58.233 58.233 59.126 -0.893 RESID 17 (Q): CB 27.813 27.813 28.564 -0.751 RESID 17 (Q): H 7.522 7.522 7.620 -0.098 RESID 18 (R): N 120.878 120.878 120.713 0.165 RESID 18 (R): HA 3.941 3.941 4.091 -0.150 RESID 18 (R): C 179.662 179.662 178.988 0.674 RESID 18 (R): CA 58.344 58.344 58.862 -0.518 RESID 18 (R): CB 29.466 29.466 29.827 -0.361 RESID 18 (R): H 7.977 7.977 7.735 0.242 RESID 19 (L): N 120.628 120.628 120.103 0.525 RESID 19 (L): HA 3.786 3.786 4.056 -0.270 RESID 19 (L): C 178.578 178.578 178.910 -0.332 RESID 19 (L): CA 57.985 57.985 58.793 -0.808 RESID 19 (L): CB 41.865 41.865 41.784 0.081 RESID 19 (L): H 7.829 7.829 7.734 0.095 RESID 20 (K): N 123.180 123.180 119.667 3.513 RESID 20 (K): HA 4.357 4.357 4.197 0.160 RESID 20 (K): C 181.925 181.925 179.563 2.362 RESID 20 (K): CA 59.467 59.467 59.383 0.084 RESID 20 (K): CB 31.946 31.946 32.030 -0.084 RESID 20 (K): H 8.064 8.064 7.703 0.361 RESID 21 (D): N 124.388 124.388 120.136 4.252 RESID 21 (D): HA 4.266 4.266 4.528 -0.262 RESID 21 (D): C 177.281 177.281 176.884 0.397 RESID 21 (D): CA 56.941 56.941 56.517 0.423 RESID 21 (D): CB 40.294 40.294 40.973 -0.679 RESID 21 (D): H 8.756 8.756 7.904 0.852 RESID 22 (A): N 121.900 121.900 119.625 2.275 RESID 22 (A): HA 4.370 4.370 4.540 -0.170 RESID 22 (A): C 176.480 176.480 177.359 -0.879 RESID 22 (A): CA 51.289 51.289 51.933 -0.644 RESID 22 (A): CB 18.802 18.802 19.184 -0.382 RESID 22 (A): H 7.142 7.142 7.583 -0.441 RESID 23 (G): N 108.215 108.215 106.324 1.891 RESID 23 (G): C 174.288 174.288 174.177 0.111 RESID 23 (G): CA 44.676 44.676 45.177 -0.501 RESID 23 (G): H 7.823 7.823 7.561 0.262 RESID 24 (F): N 120.200 120.200 118.839 1.361 RESID 24 (F): HA 4.214 4.214 4.761 -0.547 RESID 24 (F): C 175.608 175.608 174.946 0.662 RESID 24 (F): CA 58.729 58.729 56.738 1.991 RESID 24 (F): CB 38.972 38.972 40.787 -1.815 RESID 24 (F): H 7.576 7.576 8.165 -0.589 RESID 25 (Q): N 121.644 121.644 119.064 2.580 RESID 25 (Q): HA 4.336 4.336 4.636 -0.300 RESID 25 (Q): C 175.019 175.019 174.179 0.840 RESID 25 (Q): CA 54.510 54.510 54.992 -0.482 RESID 25 (Q): CB 31.222 31.222 32.079 -0.857 RESID 25 (Q): H 7.813 7.813 8.689 -0.876 RESID 26 (V): N 124.721 124.721 121.451 3.270 RESID 26 (V): HA 4.824 4.824 4.225 0.599 RESID 26 (V): C 176.574 176.574 174.771 1.803 RESID 26 (V): CA 60.217 60.217 60.739 -0.522 RESID 26 (V): CB 33.186 33.186 33.250 -0.064 RESID 26 (V): H 8.580 8.580 8.407 0.173 RESID 27 (A): N 134.373 134.373 129.786 4.587 RESID 27 (A): HA 4.045 4.045 4.522 -0.477 RESID 27 (A): C 178.342 178.342 176.562 1.780 RESID 27 (A): CA 52.116 52.116 51.694 0.422 RESID 27 (A): CB 18.472 18.472 20.547 -2.075 RESID 27 (A): H 8.379 8.379 7.902 0.477 RESID 28 (D): N 124.562 124.562 119.379 5.183 RESID 28 (D): HA 4.188 4.188 4.587 -0.399 RESID 28 (D): C 176.668 176.668 176.242 0.426 RESID 28 (D): CA 57.596 57.596 55.301 2.295 RESID 28 (D): CB 41.229 41.229 41.326 -0.097 RESID 28 (D): H 8.614 8.614 8.598 0.016 RESID 29 (Q): N 118.753 118.753 119.993 -1.240 RESID 29 (Q): HA 4.486 4.486 4.377 0.109 RESID 29 (Q): C 177.261 177.261 174.742 2.519 RESID 29 (Q): CA 54.265 54.265 55.979 -1.714 RESID 29 (Q): CB 30.100 30.100 29.402 0.698 RESID 29 (Q): H 7.779 7.779 8.071 -0.292 RESID 30 (T): N 116.584 116.584 115.506 1.078 RESID 30 (T): HA 4.422 4.422 4.589 -0.167 RESID 30 (T): C 173.887 173.887 173.354 0.533 RESID 30 (T): CA 60.402 60.402 59.986 0.416 RESID 30 (T): CB 70.054 70.054 71.266 -1.212 RESID 30 (T): H 8.167 8.167 8.251 -0.084 RESID 31 (N): N 120.109 120.109 121.079 -0.970 RESID 31 (N): HA 4.941 4.941 4.966 -0.025 RESID 31 (N): C 173.981 173.981 173.757 0.224 RESID 31 (N): CA 51.206 51.206 52.461 -1.255 RESID 31 (N): CB 41.697 41.697 40.682 1.015 RESID 31 (N): H 8.284 8.284 8.548 -0.264 RESID 32 (S): N 123.634 123.634 119.289 4.345 RESID 32 (S): HA 5.032 5.032 5.164 -0.132 RESID 32 (S): C 174.099 174.099 173.761 0.338 RESID 32 (S): CA 57.596 57.596 57.260 0.336 RESID 32 (S): CB 63.862 63.862 64.960 -1.098 RESID 32 (S): H 8.479 8.479 8.516 -0.037 RESID 33 (V): N 121.104 121.104 119.879 1.225 RESID 33 (V): HA 4.474 4.474 4.495 -0.021 RESID 33 (V): C 174.406 174.406 174.758 -0.352 RESID 33 (V): CA 58.438 58.438 59.776 -1.339 RESID 33 (V): CB 35.170 35.170 35.098 0.072 RESID 33 (V): H 8.730 8.730 8.632 0.098 RESID 34 (N): N 123.720 123.720 124.441 -0.721 RESID 34 (N): HA 4.843 4.843 5.369 -0.526 RESID 34 (N): C 175.443 175.443 174.974 0.469 RESID 34 (N): CA 53.438 53.438 53.178 0.260 RESID 34 (N): CB 37.567 37.567 38.883 -1.317 RESID 34 (N): H 8.282 8.282 8.690 -0.408 RESID 35 (S): N 120.866 120.866 116.386 4.480 RESID 35 (S): HA 4.292 4.292 4.691 -0.399 RESID 35 (S): C 172.214 172.214 173.145 -0.931 RESID 35 (S): CA 58.531 58.531 57.553 0.978 RESID 35 (S): CB 63.114 63.114 64.489 -1.375 RESID 35 (S): H 7.987 7.987 8.309 -0.322 RESID 36 (S): N 119.438 119.438 114.797 4.641 RESID 36 (S): HA 4.266 4.266 4.565 -0.299 RESID 36 (S): C 175.254 175.254 173.205 2.049 RESID 36 (S): CA 58.195 58.195 58.435 -0.240 RESID 36 (S): CB 63.145 63.145 63.410 -0.265 RESID 36 (S): H 7.972 7.972 8.343 -0.371 RESID 37 (A): N 128.628 128.628 123.954 4.674 RESID 37 (A): HA 4.058 4.058 4.474 -0.416 RESID 37 (A): C 177.918 177.918 175.899 2.019 RESID 37 (A): CA 51.713 51.713 50.527 1.186 RESID 37 (A): CB 18.720 18.720 21.524 -2.804 RESID 37 (A): H 8.386 8.386 7.579 0.807 RESID 38 (K): N 125.515 125.515 120.136 5.379 RESID 38 (K): HA 3.812 3.812 4.437 -0.625 RESID 38 (K): C 174.854 174.854 176.144 -1.290 RESID 38 (K): CA 56.567 56.567 55.373 1.194 RESID 38 (K): CB 32.277 32.277 33.678 -1.401 RESID 38 (K): H 8.320 8.320 8.506 -0.186 RESID 39 (Y): N 124.088 124.088 127.322 -3.234 RESID 39 (Y): HA 3.555 3.555 4.340 -0.784 RESID 39 (Y): C 177.328 177.328 176.763 0.565 RESID 39 (Y): CA 59.934 59.934 59.166 0.768 RESID 39 (Y): CB 38.517 38.517 38.697 -0.180 RESID 39 (Y): H 8.248 8.248 8.715 -0.467 RESID 40 (G): N 117.795 117.795 114.353 3.442 RESID 40 (G): C 173.534 173.534 173.161 0.373 RESID 40 (G): CA 45.251 45.251 44.717 0.534 RESID 40 (G): H 8.454 8.454 8.367 0.087 RESID 41 (E): N 124.175 124.175 122.443 1.732 RESID 41 (E): HA 3.954 3.954 4.637 -0.683 RESID 41 (E): C 176.103 176.103 175.701 0.402 RESID 41 (E): CA 56.754 56.754 55.678 1.076 RESID 41 (E): CB 30.871 30.871 31.147 -0.276 RESID 41 (E): H 7.930 7.930 7.602 0.328 RESID 42 (V): N 126.109 126.109 127.628 -1.519 RESID 42 (V): HA 3.967 3.967 4.141 -0.174 RESID 42 (V): C 177.682 177.682 176.019 1.663 RESID 42 (V): CA 63.606 63.606 63.529 0.077 RESID 42 (V): CB 31.119 31.119 30.717 0.402 RESID 42 (V): H 8.409 8.409 8.737 -0.328 RESID 43 (V): N 123.554 123.554 124.243 -0.689 RESID 43 (V): HA 4.305 4.305 4.620 -0.315 RESID 43 (V): C 175.419 175.419 176.140 -0.721 RESID 43 (V): CA 60.217 60.217 61.302 -1.085 RESID 43 (V): CB 32.855 32.855 32.533 0.322 RESID 43 (V): H 8.738 8.738 7.905 0.833 RESID 44 (G): N 110.450 110.450 110.351 0.099 RESID 44 (G): C 171.271 171.271 172.392 -1.121 RESID 44 (G): CA 44.676 44.676 44.848 -0.172 RESID 44 (G): H 7.344 7.344 7.709 -0.365 RESID 45 (T): N 109.623 109.623 116.238 -6.615 RESID 45 (T): HA 4.912 4.912 5.073 -0.161 RESID 45 (T): C 173.039 173.039 174.406 -1.367 RESID 45 (T): CA 58.852 58.852 59.411 -0.559 RESID 45 (T): CB 72.373 72.373 71.951 0.422 RESID 45 (T): H 8.005 8.005 7.950 0.055 RESID 46 (S): N 115.547 115.547 117.826 -2.279 RESID 46 (S): HA 4.396 4.396 4.401 -0.005 RESID 46 (S): CA 54.603 54.603 60.298 -5.695 RESID 46 (S): CB 64.891 64.891 62.059 2.832 RESID 46 (S): H 8.467 8.467 8.473 -0.006 RESID 47 (P): HA 4.724 4.724 4.408 0.316 RESID 47 (P): C 174.783 174.783 175.979 -1.196 RESID 47 (P): CA 63.020 63.020 62.901 0.119 RESID 47 (P): CB 35.087 35.087 32.080 3.007 RESID 48 (S): N 115.136 115.136 115.842 -0.706 RESID 48 (S): HA 3.864 3.864 4.563 -0.699 RESID 48 (S): C 173.086 173.086 174.955 -1.869 RESID 48 (S): CA 56.754 56.754 57.313 -0.559 RESID 48 (S): CB 64.763 64.763 65.314 -0.551 RESID 48 (S): H 8.286 8.286 8.121 0.165 RESID 49 (G): N 112.028 112.028 113.135 -1.107 RESID 49 (G): C 173.604 173.604 173.953 -0.349 RESID 49 (G): CA 44.841 44.841 46.225 -1.384 RESID 49 (G): H 8.727 8.727 8.705 0.022 RESID 50 (Q): N 125.944 125.944 126.118 -0.174 RESID 50 (Q): HA 4.611 4.611 4.493 0.118 RESID 50 (Q): C 175.513 175.513 174.702 0.811 RESID 50 (Q): CA 55.726 55.726 55.334 0.392 RESID 50 (Q): CB 30.287 30.287 29.430 0.857 RESID 50 (Q): H 8.317 8.317 8.313 0.003 RESID 51 (T): N 121.904 121.904 117.551 4.353 RESID 51 (T): HA 4.512 4.512 4.614 -0.102 RESID 51 (T): C 172.968 172.968 173.631 -0.663 RESID 51 (T): CA 59.747 59.747 60.683 -0.936 RESID 51 (T): CB 69.193 69.193 71.052 -1.859 RESID 51 (T): H 8.676 8.676 8.321 0.355 RESID 52 (I): N 125.386 125.386 124.187 1.199 RESID 52 (I): HA 4.245 4.245 4.424 -0.179 RESID 52 (I): CA 58.812 58.812 58.644 0.168 RESID 52 (I): CB 39.078 39.078 38.224 0.854 RESID 52 (I): H 7.932 7.932 8.508 -0.576 RESID 53 (P): HA 3.987 3.987 4.757 -0.770 RESID 53 (P): C 177.611 177.611 177.294 0.317 RESID 53 (P): CA 63.950 63.950 63.419 0.531 RESID 53 (P): CB 32.060 32.060 31.965 0.095 RESID 54 (G): N 112.497 112.497 111.788 0.709 RESID 54 (G): C 174.123 174.123 174.416 -0.293 RESID 54 (G): CA 45.366 45.366 45.127 0.239 RESID 54 (G): H 7.868 7.868 8.848 -0.980 RESID 55 (S): N 116.653 116.653 117.042 -0.389 RESID 55 (S): HA 4.253 4.253 4.830 -0.577 RESID 55 (S): C 172.261 172.261 174.126 -1.865 RESID 55 (S): CA 59.467 59.467 57.441 2.026 RESID 55 (S): CB 64.049 64.049 65.014 -0.965 RESID 55 (S): H 7.412 7.412 8.291 -0.879 RESID 56 (I): N 122.704 122.704 122.964 -0.260 RESID 56 (I): HA 4.129 4.129 4.300 -0.171 RESID 56 (I): C 176.338 176.338 174.816 1.522 RESID 56 (I): CA 61.711 61.711 60.961 0.750 RESID 56 (I): CB 38.611 38.611 38.495 0.116 RESID 56 (I): H 8.139 8.139 8.268 -0.129 RESID 57 (V): N 131.677 131.677 129.104 2.573 RESID 57 (V): HA 4.396 4.396 4.316 0.080 RESID 57 (V): C 174.382 174.382 174.859 -0.477 RESID 57 (V): CA 60.963 60.963 60.943 0.020 RESID 57 (V): CB 34.589 34.589 32.992 1.597 RESID 57 (V): H 8.851 8.851 8.706 0.145 RESID 58 (T): N 125.399 125.399 123.855 1.544 RESID 58 (T): HA 4.551 4.551 4.603 -0.052 RESID 58 (T): C 174.712 174.712 173.282 1.430 RESID 58 (T): CA 61.431 61.431 61.955 -0.524 RESID 58 (T): CB 69.661 69.661 70.384 -0.723 RESID 58 (T): H 8.745 8.745 8.466 0.279 RESID 59 (I): N 132.342 132.342 126.732 5.610 RESID 59 (I): HA 3.578 3.578 4.236 -0.658 RESID 59 (I): C 173.675 173.675 174.937 -1.262 RESID 59 (I): CA 62.927 62.927 60.946 1.981 RESID 59 (I): CB 38.394 38.394 37.998 0.396 RESID 59 (I): H 9.185 9.185 8.808 0.377 RESID 60 (Q): N 127.338 127.338 126.223 1.115 RESID 60 (Q): HA 5.142 5.142 5.270 -0.128 RESID 60 (Q): C 176.008 176.008 175.133 0.875 RESID 60 (Q): CA 52.612 52.612 54.105 -1.493 RESID 60 (Q): CB 28.887 28.887 32.009 -3.122 RESID 60 (Q): H 8.290 8.290 8.831 -0.541 RESID 61 (I): N 120.103 120.103 117.493 2.610 RESID 61 (I): HA 5.045 5.045 5.164 -0.119 RESID 61 (I): C 173.392 173.392 174.380 -0.988 RESID 61 (I): CA 57.572 57.572 58.188 -0.616 RESID 61 (I): CB 41.977 41.977 41.952 0.026 RESID 61 (I): H 8.750 8.750 7.983 0.767 RESID 62 (S): N 116.310 116.310 116.115 0.195 RESID 62 (S): HA 4.438 4.438 5.341 -0.903 RESID 62 (S): C 177.140 177.140 174.849 2.291 RESID 62 (S): CA 57.035 57.035 56.646 0.389 RESID 62 (S): CB 62.830 62.830 64.379 -1.549 RESID 62 (S): H 8.343 8.343 8.162 0.181 RESID 63 (N): N 128.919 128.919 123.479 5.440 RESID 63 (N): HA 4.577 4.577 5.174 -0.597 RESID 63 (N): C 176.645 176.645 174.902 1.743 RESID 63 (N): CA 52.742 52.742 52.376 0.367 RESID 63 (N): CB 39.105 39.105 39.053 0.052 RESID 63 (N): H 8.805 8.805 8.991 -0.186 RESID 64 (G): N 111.519 111.519 109.775 1.744 RESID 64 (G): C 173.227 173.227 174.299 -1.072 RESID 64 (G): CA 46.052 46.052 44.888 1.164 RESID 64 (G): H 8.676 8.676 8.745 -0.069 N HA C CA CB H RESID 3 (R): -3.325 -0.040 1.221 -0.760 -1.238 0.030 RESID 4 (V): 7.227 -0.472 ----- -0.329 -0.389 0.274 RESID 5 (P): ----- -0.359 -0.457 0.001 -0.758 ----- RESID 6 (S): -0.816 -0.210 0.963 0.323 -0.331 -0.108 RESID 7 (V): 0.298 -0.064 -1.949 -2.050 -0.139 0.113 RESID 8 (A): 1.440 -0.721 0.122 -0.269 -0.890 -0.956 RESID 9 (G): 0.803 ----- 0.020 -0.119 ----- -0.536 RESID 10 (L): 0.572 -0.268 0.681 0.298 -0.346 -0.528 RESID 11 (D): 0.468 0.008 -1.197 -1.282 -1.373 -0.712 RESID 12 (V): -0.829 -0.468 -0.427 0.321 -0.370 0.375 RESID 13 (D): 1.956 -0.152 1.134 0.536 -0.927 -0.406 RESID 14 (A): 5.371 -0.172 1.289 -0.327 0.161 0.874 RESID 15 (A): 3.298 -0.281 -1.003 -0.032 -0.240 0.584 RESID 16 (R): 1.290 -0.420 -0.411 0.740 -0.533 0.193 RESID 17 (Q): 1.001 -0.370 -0.982 -0.893 -0.751 -0.098 RESID 18 (R): 0.165 -0.150 0.674 -0.518 -0.361 0.242 RESID 19 (L): 0.525 -0.270 -0.332 -0.808 0.081 0.095 RESID 20 (K): 3.513 0.160 2.362 0.084 -0.084 0.361 RESID 21 (D): 4.252 -0.262 0.397 0.423 -0.679 0.852 RESID 22 (A): 2.275 -0.170 -0.879 -0.644 -0.382 -0.441 RESID 23 (G): 1.891 ----- 0.111 -0.501 ----- 0.262 RESID 24 (F): 1.361 -0.547 0.662 1.991 -1.815 -0.589 RESID 25 (Q): 2.580 -0.300 0.840 -0.482 -0.857 -0.876 RESID 26 (V): 3.270 0.599 1.803 -0.522 -0.064 0.173 RESID 27 (A): 4.587 -0.477 1.780 0.422 -2.075 0.477 RESID 28 (D): 5.183 -0.399 0.426 2.295 -0.097 0.016 RESID 29 (Q): -1.240 0.109 2.519 -1.714 0.698 -0.292 RESID 30 (T): 1.078 -0.167 0.533 0.416 -1.212 -0.084 RESID 31 (N): -0.970 -0.025 0.224 -1.255 1.015 -0.264 RESID 32 (S): 4.345 -0.132 0.338 0.336 -1.098 -0.037 RESID 33 (V): 1.225 -0.021 -0.352 -1.339 0.072 0.098 RESID 34 (N): -0.721 -0.526 0.469 0.260 -1.317 -0.408 RESID 35 (S): 4.480 -0.399 -0.931 0.978 -1.375 -0.322 RESID 36 (S): 4.641 -0.299 2.049 -0.240 -0.265 -0.371 RESID 37 (A): 4.674 -0.416 2.019 1.186 -2.804 0.807 RESID 38 (K): 5.379 -0.625 -1.290 1.194 -1.401 -0.186 RESID 39 (Y): -3.234 -0.784 0.565 0.768 -0.180 -0.467 RESID 40 (G): 3.442 ----- 0.373 0.534 ----- 0.087 RESID 41 (E): 1.732 -0.683 0.402 1.076 -0.276 0.328 RESID 42 (V): -1.519 -0.174 1.663 0.077 0.402 -0.328 RESID 43 (V): -0.689 -0.315 -0.721 -1.085 0.322 0.833 RESID 44 (G): 0.099 ----- -1.121 -0.172 ----- -0.365 RESID 45 (T): -6.615 -0.161 -1.367 -0.559 0.422 0.055 RESID 46 (S): -2.279 -0.005 ----- -5.695 2.832 -0.006 RESID 47 (P): ----- 0.316 -1.196 0.119 3.007 ----- RESID 48 (S): -0.706 -0.699 -1.869 -0.559 -0.551 0.165 RESID 49 (G): -1.107 ----- -0.349 -1.384 ----- 0.022 RESID 50 (Q): -0.174 0.118 0.811 0.392 0.857 0.003 RESID 51 (T): 4.353 -0.102 -0.663 -0.936 -1.859 0.355 RESID 52 (I): 1.199 -0.179 ----- 0.168 0.854 -0.576 RESID 53 (P): ----- -0.770 0.317 0.531 0.095 ----- RESID 54 (G): 0.709 ----- -0.293 0.239 ----- -0.980 RESID 55 (S): -0.389 -0.577 -1.865 2.026 -0.965 -0.879 RESID 56 (I): -0.260 -0.171 1.522 0.750 0.116 -0.129 RESID 57 (V): 2.573 0.080 -0.477 0.020 1.597 0.145 RESID 58 (T): 1.544 -0.052 1.430 -0.524 -0.723 0.279 RESID 59 (I): 5.610 -0.658 -1.262 1.981 0.396 0.377 RESID 60 (Q): 1.115 -0.128 0.875 -1.493 -3.122 -0.541 RESID 61 (I): 2.610 -0.119 -0.988 -0.616 0.026 0.767 RESID 62 (S): 0.195 -0.903 2.291 0.389 -1.549 0.181 RESID 63 (N): 5.440 -0.597 1.743 0.367 0.052 -0.186 RESID 64 (G): 1.744 ----- -1.072 1.164 ----- -0.069 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 60 Average Difference: -1.411 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 70 Average Difference: 0.208 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 60 Average Difference: -0.174 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 63 Average Difference: 0.079 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 56 Average Difference: 0.333 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 60 Average Difference: 0.041 +/- 0.451 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 119.651 -2.771 RESID 2 (S): HA 4.512 4.512 4.558 -0.046 RESID 2 (S): C 173.604 173.604 174.137 -0.533 RESID 2 (S): CA 57.780 57.780 58.381 -0.601 RESID 2 (S): CB 64.797 64.797 62.648 2.149 RESID 2 (S): H 8.343 8.343 8.307 0.036 RESID 3 (R): N 125.018 125.018 124.532 0.486 RESID 3 (R): HA 4.388 4.388 4.412 -0.024 RESID 3 (R): C 176.056 176.056 174.302 1.754 RESID 3 (R): CA 55.092 55.092 56.704 -1.612 RESID 3 (R): CB 30.458 30.458 31.467 -1.009 RESID 3 (R): H 8.135 8.135 8.176 -0.041 RESID 4 (V): N 130.625 130.625 124.858 5.767 RESID 4 (V): HA 3.629 3.629 4.246 -0.617 RESID 4 (V): CA 60.217 60.217 60.617 -0.400 RESID 4 (V): CB 31.698 31.698 32.418 -0.720 RESID 4 (V): H 8.329 8.329 7.975 0.354 RESID 5 (P): HA 4.167 4.167 4.479 -0.312 RESID 5 (P): C 175.420 175.420 175.995 -0.575 RESID 5 (P): CA 62.283 62.283 62.584 -0.301 RESID 5 (P): CB 31.698 31.698 32.288 -0.590 RESID 6 (S): N 117.470 117.470 118.710 -1.240 RESID 6 (S): HA 4.240 4.240 4.375 -0.135 RESID 6 (S): C 176.008 176.008 174.827 1.181 RESID 6 (S): CA 58.251 58.251 57.777 0.474 RESID 6 (S): CB 62.779 62.779 63.537 -0.758 RESID 6 (S): H 8.303 8.303 8.482 -0.179 RESID 7 (V): N 120.063 120.063 121.094 -1.031 RESID 7 (V): HA 4.277 4.277 4.329 -0.052 RESID 7 (V): C 173.746 173.746 175.536 -1.790 RESID 7 (V): CA 59.059 59.059 60.280 -1.221 RESID 7 (V): CB 32.029 32.029 32.115 -0.086 RESID 7 (V): H 8.733 8.733 8.537 0.196 RESID 8 (A): N 124.872 124.872 123.113 1.759 RESID 8 (A): HA 3.591 3.591 4.337 -0.746 RESID 8 (A): C 178.648 178.648 178.721 -0.073 RESID 8 (A): CA 53.025 53.025 53.097 -0.072 RESID 8 (A): CB 17.314 17.314 18.009 -0.696 RESID 8 (A): H 6.818 6.818 7.722 -0.904 RESID 9 (G): N 112.849 112.849 112.185 0.664 RESID 9 (G): C 174.194 174.194 174.337 -0.143 RESID 9 (G): CA 44.924 44.924 45.097 -0.173 RESID 9 (G): H 8.488 8.488 8.924 -0.436 RESID 10 (L): N 122.262 122.262 121.800 0.462 RESID 10 (L): HA 4.357 4.357 4.673 -0.316 RESID 10 (L): C 176.409 176.409 176.157 0.252 RESID 10 (L): CA 53.604 53.604 54.043 -0.439 RESID 10 (L): CB 42.775 42.775 42.834 -0.058 RESID 10 (L): H 7.247 7.247 7.972 -0.725 RESID 11 (D): N 118.831 118.831 118.486 0.345 RESID 11 (D): HA 4.743 4.743 4.790 -0.047 RESID 11 (D): C 176.857 176.857 178.186 -1.329 RESID 11 (D): CA 52.446 52.446 54.086 -1.639 RESID 11 (D): CB 41.369 41.369 43.106 -1.737 RESID 11 (D): H 7.615 7.615 8.262 -0.647 RESID 12 (V): N 122.055 122.055 122.558 -0.503 RESID 12 (V): HA 3.233 3.233 3.534 -0.301 RESID 12 (V): C 177.022 177.022 177.742 -0.720 RESID 12 (V): CA 67.280 67.280 66.787 0.493 RESID 12 (V): CB 31.119 31.119 32.055 -0.936 RESID 12 (V): H 8.422 8.422 8.179 0.243 RESID 13 (D): N 121.428 121.428 119.987 1.441 RESID 13 (D): HA 4.201 4.201 4.237 -0.036 RESID 13 (D): C 179.002 179.002 177.741 1.261 RESID 13 (D): CA 57.970 57.970 57.453 0.517 RESID 13 (D): CB 39.634 39.634 40.095 -0.461 RESID 13 (D): H 8.085 8.085 7.856 0.229 RESID 14 (A): N 126.571 126.571 120.947 5.624 RESID 14 (A): HA 4.058 4.058 4.252 -0.194 RESID 14 (A): C 180.675 180.675 179.069 1.606 RESID 14 (A): CA 54.265 54.265 54.530 -0.265 RESID 14 (A): CB 18.472 18.472 18.443 0.029 RESID 14 (A): H 8.043 8.043 7.791 0.252 RESID 15 (A): N 124.633 124.633 121.285 3.348 RESID 15 (A): HA 3.747 3.747 4.032 -0.285 RESID 15 (A): C 178.507 178.507 179.459 -0.952 RESID 15 (A): CA 54.790 54.790 54.797 -0.007 RESID 15 (A): CB 17.976 17.976 18.142 -0.166 RESID 15 (A): H 8.580 8.580 7.948 0.632 RESID 16 (R): N 119.849 119.849 118.496 1.353 RESID 16 (R): HA 3.627 3.627 4.068 -0.441 RESID 16 (R): C 177.918 177.918 178.357 -0.439 RESID 16 (R): CA 60.134 60.134 59.361 0.773 RESID 16 (R): CB 29.714 29.714 30.331 -0.617 RESID 16 (R): H 8.538 8.538 8.319 0.219 RESID 17 (Q): N 119.457 119.457 118.527 0.930 RESID 17 (Q): HA 3.698 3.698 4.140 -0.442 RESID 17 (Q): C 177.352 177.352 178.568 -1.216 RESID 17 (Q): CA 58.233 58.233 58.469 -0.236 RESID 17 (Q): CB 27.813 27.813 28.348 -0.535 RESID 17 (Q): H 7.522 7.522 7.650 -0.128 RESID 18 (R): N 120.878 120.878 120.670 0.208 RESID 18 (R): HA 3.941 3.941 4.091 -0.150 RESID 18 (R): C 179.662 179.662 179.019 0.643 RESID 18 (R): CA 58.344 58.344 59.504 -1.160 RESID 18 (R): CB 29.466 29.466 30.041 -0.575 RESID 18 (R): H 7.977 7.977 7.724 0.253 RESID 19 (L): N 120.628 120.628 120.127 0.501 RESID 19 (L): HA 3.786 3.786 4.097 -0.311 RESID 19 (L): C 178.578 178.578 179.052 -0.474 RESID 19 (L): CA 57.985 57.985 58.612 -0.627 RESID 19 (L): CB 41.865 41.865 41.861 0.004 RESID 19 (L): H 7.829 7.829 7.748 0.081 RESID 20 (K): N 123.180 123.180 119.715 3.465 RESID 20 (K): HA 4.357 4.357 4.236 0.121 RESID 20 (K): C 181.925 181.925 179.630 2.295 RESID 20 (K): CA 59.467 59.467 58.828 0.639 RESID 20 (K): CB 31.946 31.946 31.902 0.044 RESID 20 (K): H 8.064 8.064 7.745 0.319 RESID 21 (D): N 124.388 124.388 119.836 4.552 RESID 21 (D): HA 4.266 4.266 4.524 -0.258 RESID 21 (D): C 177.281 177.281 176.962 0.319 RESID 21 (D): CA 56.941 56.941 56.660 0.281 RESID 21 (D): CB 40.294 40.294 41.120 -0.826 RESID 21 (D): H 8.756 8.756 7.902 0.854 RESID 22 (A): N 121.900 121.900 119.024 2.876 RESID 22 (A): HA 4.370 4.370 4.624 -0.254 RESID 22 (A): C 176.480 176.480 177.363 -0.883 RESID 22 (A): CA 51.289 51.289 51.429 -0.140 RESID 22 (A): CB 18.802 18.802 19.169 -0.367 RESID 22 (A): H 7.142 7.142 7.491 -0.349 RESID 23 (G): N 108.215 108.215 105.919 2.296 RESID 23 (G): C 174.288 174.288 174.515 -0.227 RESID 23 (G): CA 44.676 44.676 45.209 -0.533 RESID 23 (G): H 7.823 7.823 7.529 0.294 RESID 24 (F): N 120.200 120.200 118.776 1.424 RESID 24 (F): HA 4.214 4.214 4.732 -0.518 RESID 24 (F): C 175.608 175.608 174.922 0.686 RESID 24 (F): CA 58.729 58.729 56.553 2.176 RESID 24 (F): CB 38.972 38.972 40.769 -1.797 RESID 24 (F): H 7.576 7.576 8.088 -0.512 RESID 25 (Q): N 121.644 121.644 119.020 2.624 RESID 25 (Q): HA 4.336 4.336 4.651 -0.315 RESID 25 (Q): C 175.019 175.019 174.713 0.306 RESID 25 (Q): CA 54.510 54.510 55.233 -0.724 RESID 25 (Q): CB 31.222 31.222 32.046 -0.824 RESID 25 (Q): H 7.813 7.813 8.726 -0.913 RESID 26 (V): N 124.721 124.721 122.000 2.721 RESID 26 (V): HA 4.824 4.824 4.287 0.537 RESID 26 (V): C 176.574 176.574 175.693 0.881 RESID 26 (V): CA 60.217 60.217 60.505 -0.289 RESID 26 (V): CB 33.186 33.186 31.364 1.821 RESID 26 (V): H 8.580 8.580 8.499 0.081 RESID 27 (A): N 134.373 134.373 130.865 3.508 RESID 27 (A): HA 4.045 4.045 4.242 -0.197 RESID 27 (A): C 178.342 178.342 176.833 1.509 RESID 27 (A): CA 52.116 52.116 53.100 -0.984 RESID 27 (A): CB 18.472 18.472 19.756 -1.284 RESID 27 (A): H 8.379 8.379 7.654 0.725 RESID 28 (D): N 124.562 124.562 119.773 4.789 RESID 28 (D): HA 4.188 4.188 4.547 -0.359 RESID 28 (D): C 176.668 176.668 176.173 0.495 RESID 28 (D): CA 57.596 57.596 55.644 1.952 RESID 28 (D): CB 41.229 41.229 41.311 -0.082 RESID 28 (D): H 8.614 8.614 8.707 -0.093 RESID 29 (Q): N 118.753 118.753 119.390 -0.637 RESID 29 (Q): HA 4.486 4.486 4.419 0.067 RESID 29 (Q): C 177.261 177.261 174.810 2.451 RESID 29 (Q): CA 54.265 54.265 56.371 -2.106 RESID 29 (Q): CB 30.100 30.100 29.204 0.896 RESID 29 (Q): H 7.779 7.779 8.183 -0.404 RESID 30 (T): N 116.584 116.584 115.349 1.235 RESID 30 (T): HA 4.422 4.422 4.567 -0.145 RESID 30 (T): C 173.887 173.887 173.267 0.620 RESID 30 (T): CA 60.402 60.402 60.216 0.186 RESID 30 (T): CB 70.054 70.054 71.112 -1.058 RESID 30 (T): H 8.167 8.167 8.263 -0.096 RESID 31 (N): N 120.109 120.109 121.131 -1.022 RESID 31 (N): HA 4.941 4.941 4.985 -0.044 RESID 31 (N): C 173.981 173.981 173.696 0.285 RESID 31 (N): CA 51.206 51.206 52.407 -1.201 RESID 31 (N): CB 41.697 41.697 40.949 0.748 RESID 31 (N): H 8.284 8.284 8.482 -0.198 RESID 32 (S): N 123.634 123.634 119.211 4.423 RESID 32 (S): HA 5.032 5.032 5.192 -0.160 RESID 32 (S): C 174.099 174.099 173.902 0.197 RESID 32 (S): CA 57.596 57.596 57.105 0.491 RESID 32 (S): CB 63.862 63.862 64.931 -1.069 RESID 32 (S): H 8.479 8.479 8.480 -0.001 RESID 33 (V): N 121.104 121.104 119.184 1.920 RESID 33 (V): HA 4.474 4.474 4.585 -0.111 RESID 33 (V): C 174.406 174.406 174.562 -0.156 RESID 33 (V): CA 58.438 58.438 60.093 -1.655 RESID 33 (V): CB 35.170 35.170 35.322 -0.152 RESID 33 (V): H 8.730 8.730 8.605 0.125 RESID 34 (N): N 123.720 123.720 123.585 0.135 RESID 34 (N): HA 4.843 4.843 5.533 -0.690 RESID 34 (N): C 175.443 175.443 175.012 0.431 RESID 34 (N): CA 53.438 53.438 54.015 -0.577 RESID 34 (N): CB 37.567 37.567 39.343 -1.776 RESID 34 (N): H 8.282 8.282 8.682 -0.400 RESID 35 (S): N 120.866 120.866 116.308 4.558 RESID 35 (S): HA 4.292 4.292 4.641 -0.349 RESID 35 (S): C 172.214 172.214 173.334 -1.120 RESID 35 (S): CA 58.531 58.531 57.654 0.876 RESID 35 (S): CB 63.114 63.114 64.660 -1.546 RESID 35 (S): H 7.987 7.987 8.323 -0.336 RESID 36 (S): N 119.438 119.438 116.480 2.958 RESID 36 (S): HA 4.266 4.266 4.451 -0.185 RESID 36 (S): C 175.254 175.254 173.193 2.061 RESID 36 (S): CA 58.195 58.195 58.219 -0.024 RESID 36 (S): CB 63.145 63.145 62.828 0.317 RESID 36 (S): H 7.972 7.972 8.535 -0.563 RESID 37 (A): N 128.628 128.628 123.425 5.203 RESID 37 (A): HA 4.058 4.058 4.643 -0.585 RESID 37 (A): C 177.918 177.918 175.697 2.221 RESID 37 (A): CA 51.713 51.713 50.695 1.018 RESID 37 (A): CB 18.720 18.720 21.237 -2.517 RESID 37 (A): H 8.386 8.386 7.716 0.670 RESID 38 (K): N 125.515 125.515 120.040 5.475 RESID 38 (K): HA 3.812 3.812 4.430 -0.618 RESID 38 (K): C 174.854 174.854 176.092 -1.238 RESID 38 (K): CA 56.567 56.567 55.245 1.322 RESID 38 (K): CB 32.277 32.277 33.182 -0.905 RESID 38 (K): H 8.320 8.320 8.485 -0.165 RESID 39 (Y): N 124.088 124.088 126.270 -2.182 RESID 39 (Y): HA 3.555 3.555 4.269 -0.714 RESID 39 (Y): C 177.328 177.328 176.904 0.424 RESID 39 (Y): CA 59.934 59.934 59.112 0.822 RESID 39 (Y): CB 38.517 38.517 38.688 -0.171 RESID 39 (Y): H 8.248 8.248 8.697 -0.449 RESID 40 (G): N 117.795 117.795 114.106 3.689 RESID 40 (G): C 173.534 173.534 173.662 -0.128 RESID 40 (G): CA 45.251 45.251 44.763 0.488 RESID 40 (G): H 8.454 8.454 8.286 0.168 RESID 41 (E): N 124.175 124.175 122.360 1.815 RESID 41 (E): HA 3.954 3.954 4.657 -0.703 RESID 41 (E): C 176.103 176.103 176.161 -0.058 RESID 41 (E): CA 56.754 56.754 55.718 1.036 RESID 41 (E): CB 30.871 30.871 30.247 0.624 RESID 41 (E): H 7.930 7.930 7.585 0.345 RESID 42 (V): N 126.109 126.109 125.667 0.442 RESID 42 (V): HA 3.967 3.967 4.089 -0.122 RESID 42 (V): C 177.682 177.682 176.083 1.599 RESID 42 (V): CA 63.606 63.606 63.683 -0.077 RESID 42 (V): CB 31.119 31.119 31.071 0.048 RESID 42 (V): H 8.409 8.409 8.184 0.225 RESID 43 (V): N 123.554 123.554 123.324 0.230 RESID 43 (V): HA 4.305 4.305 4.571 -0.266 RESID 43 (V): C 175.419 175.419 176.008 -0.589 RESID 43 (V): CA 60.217 60.217 61.624 -1.407 RESID 43 (V): CB 32.855 32.855 33.098 -0.243 RESID 43 (V): H 8.738 8.738 7.864 0.874 RESID 44 (G): N 110.450 110.450 110.139 0.311 RESID 44 (G): C 171.271 171.271 172.359 -1.088 RESID 44 (G): CA 44.676 44.676 44.723 -0.047 RESID 44 (G): H 7.344 7.344 7.707 -0.363 RESID 45 (T): N 109.623 109.623 116.201 -6.578 RESID 45 (T): HA 4.912 4.912 5.217 -0.305 RESID 45 (T): C 173.039 173.039 174.382 -1.343 RESID 45 (T): CA 58.852 58.852 59.485 -0.633 RESID 45 (T): CB 72.373 72.373 72.036 0.337 RESID 45 (T): H 8.005 8.005 7.969 0.036 RESID 46 (S): N 115.547 115.547 117.978 -2.431 RESID 46 (S): HA 4.396 4.396 4.489 -0.093 RESID 46 (S): CA 54.603 54.603 60.149 -5.546 RESID 46 (S): CB 64.891 64.891 62.009 2.882 RESID 46 (S): H 8.467 8.467 8.454 0.013 RESID 47 (P): HA 4.724 4.724 4.382 0.342 RESID 47 (P): C 174.783 174.783 175.740 -0.957 RESID 47 (P): CA 63.020 63.020 63.001 0.019 RESID 47 (P): CB 35.087 35.087 32.080 3.007 RESID 48 (S): N 115.136 115.136 114.814 0.322 RESID 48 (S): HA 3.864 3.864 4.590 -0.726 RESID 48 (S): C 173.086 173.086 174.935 -1.849 RESID 48 (S): CA 56.754 56.754 57.429 -0.675 RESID 48 (S): CB 64.763 64.763 65.279 -0.516 RESID 48 (S): H 8.286 8.286 8.028 0.258 RESID 49 (G): N 112.028 112.028 112.494 -0.466 RESID 49 (G): C 173.604 173.604 173.768 -0.164 RESID 49 (G): CA 44.841 44.841 46.479 -1.638 RESID 49 (G): H 8.727 8.727 8.560 0.167 RESID 50 (Q): N 125.944 125.944 126.386 -0.442 RESID 50 (Q): HA 4.611 4.611 4.506 0.105 RESID 50 (Q): C 175.513 175.513 174.537 0.976 RESID 50 (Q): CA 55.726 55.726 55.324 0.403 RESID 50 (Q): CB 30.287 30.287 29.309 0.978 RESID 50 (Q): H 8.317 8.317 8.322 -0.005 RESID 51 (T): N 121.904 121.904 119.857 2.047 RESID 51 (T): HA 4.512 4.512 4.641 -0.129 RESID 51 (T): C 172.968 172.968 173.776 -0.808 RESID 51 (T): CA 59.747 59.747 60.686 -0.939 RESID 51 (T): CB 69.193 69.193 71.288 -2.095 RESID 51 (T): H 8.676 8.676 8.265 0.411 RESID 52 (I): N 125.386 125.386 124.264 1.122 RESID 52 (I): HA 4.245 4.245 4.412 -0.167 RESID 52 (I): CA 58.812 58.812 58.578 0.234 RESID 52 (I): CB 39.078 39.078 38.169 0.909 RESID 52 (I): H 7.932 7.932 8.499 -0.567 RESID 53 (P): HA 3.987 3.987 4.741 -0.754 RESID 53 (P): C 177.611 177.611 177.319 0.292 RESID 53 (P): CA 63.950 63.950 63.425 0.525 RESID 53 (P): CB 32.060 32.060 32.046 0.014 RESID 54 (G): N 112.497 112.497 112.074 0.423 RESID 54 (G): C 174.123 174.123 174.432 -0.309 RESID 54 (G): CA 45.366 45.366 45.086 0.280 RESID 54 (G): H 7.868 7.868 8.877 -1.009 RESID 55 (S): N 116.653 116.653 116.670 -0.017 RESID 55 (S): HA 4.253 4.253 4.790 -0.537 RESID 55 (S): C 172.261 172.261 173.741 -1.480 RESID 55 (S): CA 59.467 59.467 57.371 2.096 RESID 55 (S): CB 64.049 64.049 64.910 -0.861 RESID 55 (S): H 7.412 7.412 8.165 -0.753 RESID 56 (I): N 122.704 122.704 122.414 0.290 RESID 56 (I): HA 4.129 4.129 4.224 -0.095 RESID 56 (I): C 176.338 176.338 175.181 1.157 RESID 56 (I): CA 61.711 61.711 61.021 0.690 RESID 56 (I): CB 38.611 38.611 38.018 0.593 RESID 56 (I): H 8.139 8.139 8.202 -0.063 RESID 57 (V): N 131.677 131.677 130.264 1.413 RESID 57 (V): HA 4.396 4.396 4.271 0.125 RESID 57 (V): C 174.382 174.382 174.679 -0.297 RESID 57 (V): CA 60.963 60.963 60.988 -0.025 RESID 57 (V): CB 34.589 34.589 33.065 1.524 RESID 57 (V): H 8.851 8.851 8.615 0.236 RESID 58 (T): N 125.399 125.399 123.534 1.865 RESID 58 (T): HA 4.551 4.551 4.617 -0.066 RESID 58 (T): C 174.712 174.712 173.554 1.158 RESID 58 (T): CA 61.431 61.431 61.330 0.101 RESID 58 (T): CB 69.661 69.661 70.299 -0.638 RESID 58 (T): H 8.745 8.745 8.497 0.248 RESID 59 (I): N 132.342 132.342 126.560 5.782 RESID 59 (I): HA 3.578 3.578 4.218 -0.640 RESID 59 (I): C 173.675 173.675 175.016 -1.341 RESID 59 (I): CA 62.927 62.927 61.127 1.800 RESID 59 (I): CB 38.394 38.394 38.111 0.283 RESID 59 (I): H 9.185 9.185 8.789 0.396 RESID 60 (Q): N 127.338 127.338 126.180 1.158 RESID 60 (Q): HA 5.142 5.142 5.287 -0.145 RESID 60 (Q): C 176.008 176.008 175.133 0.875 RESID 60 (Q): CA 52.612 52.612 54.091 -1.479 RESID 60 (Q): CB 28.887 28.887 32.042 -3.155 RESID 60 (Q): H 8.290 8.290 8.826 -0.536 RESID 61 (I): N 120.103 120.103 117.598 2.505 RESID 61 (I): HA 5.045 5.045 5.167 -0.122 RESID 61 (I): C 173.392 173.392 174.378 -0.986 RESID 61 (I): CA 57.572 57.572 58.151 -0.579 RESID 61 (I): CB 41.977 41.977 41.945 0.032 RESID 61 (I): H 8.750 8.750 7.983 0.767 RESID 62 (S): N 116.310 116.310 116.075 0.235 RESID 62 (S): HA 4.438 4.438 5.346 -0.908 RESID 62 (S): C 177.140 177.140 174.889 2.251 RESID 62 (S): CA 57.035 57.035 56.577 0.458 RESID 62 (S): CB 62.830 62.830 64.398 -1.568 RESID 62 (S): H 8.343 8.343 8.169 0.174 RESID 63 (N): N 128.919 128.919 122.980 5.939 RESID 63 (N): HA 4.577 4.577 5.118 -0.541 RESID 63 (N): C 176.645 176.645 174.876 1.769 RESID 63 (N): CA 52.742 52.742 52.385 0.357 RESID 63 (N): CB 39.105 39.105 39.011 0.094 RESID 63 (N): H 8.805 8.805 9.139 -0.334 RESID 64 (G): N 111.519 111.519 110.631 0.888 RESID 64 (G): C 173.227 173.227 174.246 -1.019 RESID 64 (G): CA 46.052 46.052 44.141 1.911 RESID 64 (G): H 8.676 8.676 8.777 -0.101 N HA C CA CB H RESID 3 (R): 0.486 -0.024 1.754 -1.612 -1.009 -0.041 RESID 4 (V): 5.767 -0.617 ----- -0.400 -0.720 0.354 RESID 5 (P): ----- -0.312 -0.575 -0.301 -0.590 ----- RESID 6 (S): -1.240 -0.135 1.181 0.474 -0.758 -0.179 RESID 7 (V): -1.031 -0.052 -1.790 -1.221 -0.086 0.196 RESID 8 (A): 1.759 -0.746 -0.073 -0.072 -0.696 -0.904 RESID 9 (G): 0.664 ----- -0.143 -0.173 ----- -0.436 RESID 10 (L): 0.462 -0.316 0.252 -0.439 -0.058 -0.725 RESID 11 (D): 0.345 -0.047 -1.329 -1.639 -1.737 -0.647 RESID 12 (V): -0.503 -0.301 -0.720 0.493 -0.936 0.243 RESID 13 (D): 1.441 -0.036 1.261 0.517 -0.461 0.229 RESID 14 (A): 5.624 -0.194 1.606 -0.265 0.029 0.252 RESID 15 (A): 3.348 -0.285 -0.952 -0.007 -0.166 0.632 RESID 16 (R): 1.353 -0.441 -0.439 0.773 -0.617 0.219 RESID 17 (Q): 0.930 -0.442 -1.216 -0.236 -0.535 -0.128 RESID 18 (R): 0.208 -0.150 0.643 -1.160 -0.575 0.253 RESID 19 (L): 0.501 -0.311 -0.474 -0.627 0.004 0.081 RESID 20 (K): 3.465 0.121 2.295 0.639 0.044 0.319 RESID 21 (D): 4.552 -0.258 0.319 0.281 -0.826 0.854 RESID 22 (A): 2.876 -0.254 -0.883 -0.140 -0.367 -0.349 RESID 23 (G): 2.296 ----- -0.227 -0.533 ----- 0.294 RESID 24 (F): 1.424 -0.518 0.686 2.176 -1.797 -0.512 RESID 25 (Q): 2.624 -0.315 0.306 -0.724 -0.824 -0.913 RESID 26 (V): 2.721 0.537 0.881 -0.289 1.821 0.081 RESID 27 (A): 3.508 -0.197 1.509 -0.984 -1.284 0.725 RESID 28 (D): 4.789 -0.359 0.495 1.952 -0.082 -0.093 RESID 29 (Q): -0.637 0.067 2.451 -2.106 0.896 -0.404 RESID 30 (T): 1.235 -0.145 0.620 0.186 -1.058 -0.096 RESID 31 (N): -1.022 -0.044 0.285 -1.201 0.748 -0.198 RESID 32 (S): 4.423 -0.160 0.197 0.491 -1.069 -0.001 RESID 33 (V): 1.920 -0.111 -0.156 -1.655 -0.152 0.125 RESID 34 (N): 0.135 -0.690 0.431 -0.577 -1.776 -0.400 RESID 35 (S): 4.558 -0.349 -1.120 0.876 -1.546 -0.336 RESID 36 (S): 2.958 -0.185 2.061 -0.024 0.317 -0.563 RESID 37 (A): 5.203 -0.585 2.221 1.018 -2.517 0.670 RESID 38 (K): 5.475 -0.618 -1.238 1.322 -0.905 -0.165 RESID 39 (Y): -2.182 -0.714 0.424 0.822 -0.171 -0.449 RESID 40 (G): 3.689 ----- -0.128 0.488 ----- 0.168 RESID 41 (E): 1.815 -0.703 -0.058 1.036 0.624 0.345 RESID 42 (V): 0.442 -0.122 1.599 -0.077 0.048 0.225 RESID 43 (V): 0.230 -0.266 -0.589 -1.407 -0.243 0.874 RESID 44 (G): 0.311 ----- -1.088 -0.047 ----- -0.363 RESID 45 (T): -6.578 -0.305 -1.343 -0.633 0.337 0.036 RESID 46 (S): -2.431 -0.093 ----- -5.546 2.882 0.013 RESID 47 (P): ----- 0.342 -0.957 0.019 3.007 ----- RESID 48 (S): 0.322 -0.726 -1.849 -0.675 -0.516 0.258 RESID 49 (G): -0.466 ----- -0.164 -1.638 ----- 0.167 RESID 50 (Q): -0.442 0.105 0.976 0.403 0.978 -0.005 RESID 51 (T): 2.047 -0.129 -0.808 -0.939 -2.095 0.411 RESID 52 (I): 1.122 -0.167 ----- 0.234 0.909 -0.567 RESID 53 (P): ----- -0.754 0.292 0.525 0.014 ----- RESID 54 (G): 0.423 ----- -0.309 0.280 ----- -1.009 RESID 55 (S): -0.017 -0.537 -1.480 2.096 -0.861 -0.753 RESID 56 (I): 0.290 -0.095 1.157 0.690 0.593 -0.063 RESID 57 (V): 1.413 0.125 -0.297 -0.025 1.524 0.236 RESID 58 (T): 1.865 -0.066 1.158 0.101 -0.638 0.248 RESID 59 (I): 5.782 -0.640 -1.341 1.800 0.283 0.396 RESID 60 (Q): 1.158 -0.145 0.875 -1.479 -3.155 -0.536 RESID 61 (I): 2.505 -0.122 -0.986 -0.579 0.032 0.767 RESID 62 (S): 0.235 -0.908 2.251 0.458 -1.568 0.174 RESID 63 (N): 5.939 -0.541 1.769 0.357 0.094 -0.334 RESID 64 (G): 0.888 ----- -1.019 1.911 ----- -0.101 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 60 Average Difference: -1.470 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 70 Average Difference: 0.203 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 60 Average Difference: -0.128 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 63 Average Difference: 0.121 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 56 Average Difference: 0.269 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 60 Average Difference: 0.023 +/- 0.443 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 113.503 3.377 RESID 2 (S): HA 4.512 4.512 4.731 -0.219 RESID 2 (S): C 173.604 173.604 173.568 0.036 RESID 2 (S): CA 57.780 57.780 58.555 -0.775 RESID 2 (S): CB 64.797 64.797 64.621 0.176 RESID 2 (S): H 8.343 8.343 8.402 -0.059 RESID 3 (R): N 125.018 125.018 123.555 1.463 RESID 3 (R): HA 4.388 4.388 4.417 -0.029 RESID 3 (R): C 176.056 176.056 174.606 1.450 RESID 3 (R): CA 55.092 55.092 56.567 -1.475 RESID 3 (R): CB 30.458 30.458 31.905 -1.447 RESID 3 (R): H 8.135 8.135 8.611 -0.476 RESID 4 (V): N 130.625 130.625 123.829 6.796 RESID 4 (V): HA 3.629 3.629 3.967 -0.338 RESID 4 (V): CA 60.217 60.217 60.237 -0.020 RESID 4 (V): CB 31.698 31.698 32.233 -0.535 RESID 4 (V): H 8.329 8.329 8.011 0.318 RESID 5 (P): HA 4.167 4.167 4.430 -0.263 RESID 5 (P): C 175.420 175.420 176.165 -0.745 RESID 5 (P): CA 62.283 62.283 62.342 -0.059 RESID 5 (P): CB 31.698 31.698 32.439 -0.741 RESID 6 (S): N 117.470 117.470 116.977 0.493 RESID 6 (S): HA 4.240 4.240 4.431 -0.191 RESID 6 (S): C 176.008 176.008 175.109 0.899 RESID 6 (S): CA 58.251 58.251 58.358 -0.107 RESID 6 (S): CB 62.779 62.779 63.521 -0.742 RESID 6 (S): H 8.303 8.303 8.352 -0.049 RESID 7 (V): N 120.063 120.063 120.704 -0.641 RESID 7 (V): HA 4.277 4.277 4.375 -0.097 RESID 7 (V): C 173.746 173.746 175.610 -1.864 RESID 7 (V): CA 59.059 59.059 61.130 -2.071 RESID 7 (V): CB 32.029 32.029 32.544 -0.515 RESID 7 (V): H 8.733 8.733 8.242 0.491 RESID 8 (A): N 124.872 124.872 123.424 1.448 RESID 8 (A): HA 3.591 3.591 4.296 -0.705 RESID 8 (A): C 178.648 178.648 178.597 0.051 RESID 8 (A): CA 53.025 53.025 53.112 -0.087 RESID 8 (A): CB 17.314 17.314 18.034 -0.720 RESID 8 (A): H 6.818 6.818 7.733 -0.915 RESID 9 (G): N 112.849 112.849 112.106 0.743 RESID 9 (G): C 174.194 174.194 174.216 -0.022 RESID 9 (G): CA 44.924 44.924 45.005 -0.082 RESID 9 (G): H 8.488 8.488 9.020 -0.532 RESID 10 (L): N 122.262 122.262 121.535 0.727 RESID 10 (L): HA 4.357 4.357 4.503 -0.146 RESID 10 (L): C 176.409 176.409 176.044 0.365 RESID 10 (L): CA 53.604 53.604 54.317 -0.713 RESID 10 (L): CB 42.775 42.775 42.818 -0.043 RESID 10 (L): H 7.247 7.247 7.673 -0.426 RESID 11 (D): N 118.831 118.831 117.593 1.238 RESID 11 (D): HA 4.743 4.743 4.781 -0.038 RESID 11 (D): C 176.857 176.857 178.179 -1.322 RESID 11 (D): CA 52.446 52.446 54.567 -2.121 RESID 11 (D): CB 41.369 41.369 42.437 -1.068 RESID 11 (D): H 7.615 7.615 8.289 -0.674 RESID 12 (V): N 122.055 122.055 121.480 0.575 RESID 12 (V): HA 3.233 3.233 3.627 -0.394 RESID 12 (V): C 177.022 177.022 177.479 -0.457 RESID 12 (V): CA 67.280 67.280 67.664 -0.384 RESID 12 (V): CB 31.119 31.119 32.031 -0.911 RESID 12 (V): H 8.422 8.422 8.035 0.387 RESID 13 (D): N 121.428 121.428 119.714 1.714 RESID 13 (D): HA 4.201 4.201 4.175 0.026 RESID 13 (D): C 179.002 179.002 177.541 1.461 RESID 13 (D): CA 57.970 57.970 57.670 0.300 RESID 13 (D): CB 39.634 39.634 40.360 -0.726 RESID 13 (D): H 8.085 8.085 8.639 -0.554 RESID 14 (A): N 126.571 126.571 120.914 5.657 RESID 14 (A): HA 4.058 4.058 4.252 -0.194 RESID 14 (A): C 180.675 180.675 179.010 1.665 RESID 14 (A): CA 54.265 54.265 54.504 -0.239 RESID 14 (A): CB 18.472 18.472 18.442 0.030 RESID 14 (A): H 8.043 8.043 7.743 0.300 RESID 15 (A): N 124.633 124.633 121.364 3.269 RESID 15 (A): HA 3.747 3.747 4.008 -0.261 RESID 15 (A): C 178.507 178.507 179.502 -0.995 RESID 15 (A): CA 54.790 54.790 54.816 -0.026 RESID 15 (A): CB 17.976 17.976 18.213 -0.237 RESID 15 (A): H 8.580 8.580 7.980 0.600 RESID 16 (R): N 119.849 119.849 118.359 1.490 RESID 16 (R): HA 3.627 3.627 4.049 -0.422 RESID 16 (R): C 177.918 177.918 178.538 -0.620 RESID 16 (R): CA 60.134 60.134 59.351 0.783 RESID 16 (R): CB 29.714 29.714 30.327 -0.613 RESID 16 (R): H 8.538 8.538 8.273 0.265 RESID 17 (Q): N 119.457 119.457 118.539 0.918 RESID 17 (Q): HA 3.698 3.698 4.121 -0.423 RESID 17 (Q): C 177.352 177.352 178.666 -1.314 RESID 17 (Q): CA 58.233 58.233 58.694 -0.460 RESID 17 (Q): CB 27.813 27.813 28.364 -0.551 RESID 17 (Q): H 7.522 7.522 7.658 -0.136 RESID 18 (R): N 120.878 120.878 120.831 0.047 RESID 18 (R): HA 3.941 3.941 4.023 -0.082 RESID 18 (R): C 179.662 179.662 178.798 0.864 RESID 18 (R): CA 58.344 58.344 59.545 -1.201 RESID 18 (R): CB 29.466 29.466 30.004 -0.538 RESID 18 (R): H 7.977 7.977 7.614 0.363 RESID 19 (L): N 120.628 120.628 119.959 0.669 RESID 19 (L): HA 3.786 3.786 3.750 0.036 RESID 19 (L): C 178.578 178.578 178.797 -0.219 RESID 19 (L): CA 57.985 57.985 58.575 -0.590 RESID 19 (L): CB 41.865 41.865 41.759 0.106 RESID 19 (L): H 7.829 7.829 7.659 0.170 RESID 20 (K): N 123.180 123.180 119.590 3.590 RESID 20 (K): HA 4.357 4.357 4.218 0.139 RESID 20 (K): C 181.925 181.925 179.574 2.351 RESID 20 (K): CA 59.467 59.467 59.376 0.091 RESID 20 (K): CB 31.946 31.946 32.053 -0.107 RESID 20 (K): H 8.064 8.064 7.625 0.439 RESID 21 (D): N 124.388 124.388 119.644 4.744 RESID 21 (D): HA 4.266 4.266 4.532 -0.266 RESID 21 (D): C 177.281 177.281 176.906 0.375 RESID 21 (D): CA 56.941 56.941 56.535 0.406 RESID 21 (D): CB 40.294 40.294 40.941 -0.648 RESID 21 (D): H 8.756 8.756 7.820 0.936 RESID 22 (A): N 121.900 121.900 119.911 1.989 RESID 22 (A): HA 4.370 4.370 4.562 -0.192 RESID 22 (A): C 176.480 176.480 177.669 -1.189 RESID 22 (A): CA 51.289 51.289 52.109 -0.820 RESID 22 (A): CB 18.802 18.802 19.467 -0.665 RESID 22 (A): H 7.142 7.142 7.552 -0.410 RESID 23 (G): N 108.215 108.215 106.532 1.683 RESID 23 (G): C 174.288 174.288 174.338 -0.050 RESID 23 (G): CA 44.676 44.676 45.367 -0.692 RESID 23 (G): H 7.823 7.823 7.688 0.135 RESID 24 (F): N 120.200 120.200 118.816 1.384 RESID 24 (F): HA 4.214 4.214 4.776 -0.562 RESID 24 (F): C 175.608 175.608 174.893 0.715 RESID 24 (F): CA 58.729 58.729 56.542 2.187 RESID 24 (F): CB 38.972 38.972 40.839 -1.867 RESID 24 (F): H 7.576 7.576 8.384 -0.808 RESID 25 (Q): N 121.644 121.644 119.159 2.485 RESID 25 (Q): HA 4.336 4.336 4.655 -0.319 RESID 25 (Q): C 175.019 175.019 174.414 0.605 RESID 25 (Q): CA 54.510 54.510 54.996 -0.486 RESID 25 (Q): CB 31.222 31.222 32.273 -1.051 RESID 25 (Q): H 7.813 7.813 8.694 -0.881 RESID 26 (V): N 124.721 124.721 121.303 3.418 RESID 26 (V): HA 4.824 4.824 4.254 0.570 RESID 26 (V): C 176.574 176.574 175.447 1.127 RESID 26 (V): CA 60.217 60.217 61.197 -0.980 RESID 26 (V): CB 33.186 33.186 33.395 -0.209 RESID 26 (V): H 8.580 8.580 8.398 0.182 RESID 27 (A): N 134.373 134.373 130.628 3.745 RESID 27 (A): HA 4.045 4.045 4.609 -0.564 RESID 27 (A): C 178.342 178.342 176.824 1.518 RESID 27 (A): CA 52.116 52.116 51.848 0.268 RESID 27 (A): CB 18.472 18.472 20.568 -2.096 RESID 27 (A): H 8.379 8.379 8.088 0.291 RESID 28 (D): N 124.562 124.562 118.475 6.087 RESID 28 (D): HA 4.188 4.188 4.462 -0.274 RESID 28 (D): C 176.668 176.668 176.310 0.358 RESID 28 (D): CA 57.596 57.596 54.949 2.647 RESID 28 (D): CB 41.229 41.229 40.846 0.383 RESID 28 (D): H 8.614 8.614 8.554 0.060 RESID 29 (Q): N 118.753 118.753 120.513 -1.760 RESID 29 (Q): HA 4.486 4.486 4.321 0.165 RESID 29 (Q): C 177.261 177.261 174.846 2.415 RESID 29 (Q): CA 54.265 54.265 56.127 -1.862 RESID 29 (Q): CB 30.100 30.100 29.223 0.877 RESID 29 (Q): H 7.779 7.779 7.884 -0.105 RESID 30 (T): N 116.584 116.584 117.886 -1.302 RESID 30 (T): HA 4.422 4.422 4.581 -0.159 RESID 30 (T): C 173.887 173.887 173.503 0.384 RESID 30 (T): CA 60.402 60.402 60.685 -0.283 RESID 30 (T): CB 70.054 70.054 70.962 -0.908 RESID 30 (T): H 8.167 8.167 8.283 -0.116 RESID 31 (N): N 120.109 120.109 124.095 -3.986 RESID 31 (N): HA 4.941 4.941 4.983 -0.042 RESID 31 (N): C 173.981 173.981 173.517 0.464 RESID 31 (N): CA 51.206 51.206 52.672 -1.466 RESID 31 (N): CB 41.697 41.697 40.795 0.902 RESID 31 (N): H 8.284 8.284 8.567 -0.283 RESID 32 (S): N 123.634 123.634 118.567 5.067 RESID 32 (S): HA 5.032 5.032 5.098 -0.066 RESID 32 (S): C 174.099 174.099 173.787 0.312 RESID 32 (S): CA 57.596 57.596 57.118 0.478 RESID 32 (S): CB 63.862 63.862 64.785 -0.923 RESID 32 (S): H 8.479 8.479 8.491 -0.012 RESID 33 (V): N 121.104 121.104 121.440 -0.336 RESID 33 (V): HA 4.474 4.474 4.586 -0.112 RESID 33 (V): C 174.406 174.406 174.321 0.085 RESID 33 (V): CA 58.438 58.438 59.896 -1.458 RESID 33 (V): CB 35.170 35.170 35.777 -0.607 RESID 33 (V): H 8.730 8.730 8.631 0.099 RESID 34 (N): N 123.720 123.720 122.747 0.973 RESID 34 (N): HA 4.843 4.843 5.622 -0.779 RESID 34 (N): C 175.443 175.443 175.028 0.415 RESID 34 (N): CA 53.438 53.438 54.022 -0.584 RESID 34 (N): CB 37.567 37.567 39.389 -1.822 RESID 34 (N): H 8.282 8.282 8.672 -0.390 RESID 35 (S): N 120.866 120.866 116.233 4.633 RESID 35 (S): HA 4.292 4.292 4.670 -0.378 RESID 35 (S): C 172.214 172.214 173.391 -1.177 RESID 35 (S): CA 58.531 58.531 58.040 0.491 RESID 35 (S): CB 63.114 63.114 64.544 -1.430 RESID 35 (S): H 7.987 7.987 8.284 -0.297 RESID 36 (S): N 119.438 119.438 116.398 3.040 RESID 36 (S): HA 4.266 4.266 4.564 -0.298 RESID 36 (S): C 175.254 175.254 172.987 2.267 RESID 36 (S): CA 58.195 58.195 58.463 -0.268 RESID 36 (S): CB 63.145 63.145 62.860 0.285 RESID 36 (S): H 7.972 7.972 8.510 -0.538 RESID 37 (A): N 128.628 128.628 123.351 5.277 RESID 37 (A): HA 4.058 4.058 4.468 -0.410 RESID 37 (A): C 177.918 177.918 175.312 2.606 RESID 37 (A): CA 51.713 51.713 50.650 1.063 RESID 37 (A): CB 18.720 18.720 21.282 -2.562 RESID 37 (A): H 8.386 8.386 7.626 0.760 RESID 38 (K): N 125.515 125.515 120.299 5.216 RESID 38 (K): HA 3.812 3.812 4.455 -0.643 RESID 38 (K): C 174.854 174.854 176.222 -1.368 RESID 38 (K): CA 56.567 56.567 55.589 0.978 RESID 38 (K): CB 32.277 32.277 33.276 -0.999 RESID 38 (K): H 8.320 8.320 8.625 -0.305 RESID 39 (Y): N 124.088 124.088 127.508 -3.420 RESID 39 (Y): HA 3.555 3.555 4.250 -0.695 RESID 39 (Y): C 177.328 177.328 177.000 0.328 RESID 39 (Y): CA 59.934 59.934 58.738 1.196 RESID 39 (Y): CB 38.517 38.517 38.660 -0.143 RESID 39 (Y): H 8.248 8.248 8.842 -0.594 RESID 40 (G): N 117.795 117.795 114.167 3.628 RESID 40 (G): C 173.534 173.534 173.006 0.528 RESID 40 (G): CA 45.251 45.251 44.568 0.683 RESID 40 (G): H 8.454 8.454 8.685 -0.232 RESID 41 (E): N 124.175 124.175 122.197 1.978 RESID 41 (E): HA 3.954 3.954 4.644 -0.690 RESID 41 (E): C 176.103 176.103 175.800 0.303 RESID 41 (E): CA 56.754 56.754 55.808 0.946 RESID 41 (E): CB 30.871 30.871 31.258 -0.386 RESID 41 (E): H 7.930 7.930 7.594 0.336 RESID 42 (V): N 126.109 126.109 127.534 -1.425 RESID 42 (V): HA 3.967 3.967 4.118 -0.151 RESID 42 (V): C 177.682 177.682 175.880 1.802 RESID 42 (V): CA 63.606 63.606 64.004 -0.398 RESID 42 (V): CB 31.119 31.119 31.009 0.111 RESID 42 (V): H 8.409 8.409 8.694 -0.285 RESID 43 (V): N 123.554 123.554 124.314 -0.760 RESID 43 (V): HA 4.305 4.305 4.609 -0.304 RESID 43 (V): C 175.419 175.419 176.155 -0.736 RESID 43 (V): CA 60.217 60.217 61.174 -0.957 RESID 43 (V): CB 32.855 32.855 32.516 0.339 RESID 43 (V): H 8.738 8.738 7.901 0.837 RESID 44 (G): N 110.450 110.450 110.752 -0.302 RESID 44 (G): C 171.271 171.271 172.364 -1.093 RESID 44 (G): CA 44.676 44.676 44.903 -0.227 RESID 44 (G): H 7.344 7.344 7.759 -0.415 RESID 45 (T): N 109.623 109.623 115.779 -6.156 RESID 45 (T): HA 4.912 4.912 5.140 -0.228 RESID 45 (T): C 173.039 173.039 174.214 -1.175 RESID 45 (T): CA 58.852 58.852 59.196 -0.344 RESID 45 (T): CB 72.373 72.373 72.096 0.277 RESID 45 (T): H 8.005 8.005 7.884 0.121 RESID 46 (S): N 115.547 115.547 117.911 -2.364 RESID 46 (S): HA 4.396 4.396 4.427 -0.031 RESID 46 (S): CA 54.603 54.603 60.618 -6.015 RESID 46 (S): CB 64.891 64.891 62.175 2.716 RESID 46 (S): H 8.467 8.467 8.450 0.017 RESID 47 (P): HA 4.724 4.724 4.480 0.244 RESID 47 (P): C 174.783 174.783 175.966 -1.183 RESID 47 (P): CA 63.020 63.020 62.946 0.074 RESID 47 (P): CB 35.087 35.087 32.122 2.965 RESID 48 (S): N 115.136 115.136 116.350 -1.214 RESID 48 (S): HA 3.864 3.864 4.581 -0.717 RESID 48 (S): C 173.086 173.086 175.018 -1.932 RESID 48 (S): CA 56.754 56.754 57.322 -0.568 RESID 48 (S): CB 64.763 64.763 65.290 -0.526 RESID 48 (S): H 8.286 8.286 8.159 0.127 RESID 49 (G): N 112.028 112.028 113.197 -1.169 RESID 49 (G): C 173.604 173.604 173.880 -0.276 RESID 49 (G): CA 44.841 44.841 46.288 -1.447 RESID 49 (G): H 8.727 8.727 8.682 0.045 RESID 50 (Q): N 125.944 125.944 127.236 -1.292 RESID 50 (Q): HA 4.611 4.611 4.479 0.132 RESID 50 (Q): C 175.513 175.513 174.557 0.956 RESID 50 (Q): CA 55.726 55.726 55.504 0.222 RESID 50 (Q): CB 30.287 30.287 29.058 1.229 RESID 50 (Q): H 8.317 8.317 8.331 -0.014 RESID 51 (T): N 121.904 121.904 119.484 2.420 RESID 51 (T): HA 4.512 4.512 4.637 -0.125 RESID 51 (T): C 172.968 172.968 173.500 -0.532 RESID 51 (T): CA 59.747 59.747 61.194 -1.447 RESID 51 (T): CB 69.193 69.193 71.612 -2.418 RESID 51 (T): H 8.676 8.676 8.229 0.447 RESID 52 (I): N 125.386 125.386 125.338 0.048 RESID 52 (I): HA 4.245 4.245 4.509 -0.264 RESID 52 (I): CA 58.812 58.812 57.693 1.119 RESID 52 (I): CB 39.078 39.078 39.983 -0.905 RESID 52 (I): H 7.932 7.932 8.668 -0.736 RESID 53 (P): HA 3.987 3.987 4.378 -0.391 RESID 53 (P): C 177.611 177.611 176.770 0.841 RESID 53 (P): CA 63.950 63.950 63.077 0.873 RESID 53 (P): CB 32.060 32.060 31.433 0.627 RESID 54 (G): N 112.497 112.497 111.583 0.914 RESID 54 (G): C 174.123 174.123 174.364 -0.241 RESID 54 (G): CA 45.366 45.366 45.045 0.321 RESID 54 (G): H 7.868 7.868 8.681 -0.813 RESID 55 (S): N 116.653 116.653 117.082 -0.429 RESID 55 (S): HA 4.253 4.253 4.813 -0.560 RESID 55 (S): C 172.261 172.261 173.840 -1.579 RESID 55 (S): CA 59.467 59.467 57.667 1.800 RESID 55 (S): CB 64.049 64.049 65.100 -1.051 RESID 55 (S): H 7.412 7.412 8.196 -0.784 RESID 56 (I): N 122.704 122.704 122.920 -0.216 RESID 56 (I): HA 4.129 4.129 4.305 -0.176 RESID 56 (I): C 176.338 176.338 174.929 1.409 RESID 56 (I): CA 61.711 61.711 61.105 0.606 RESID 56 (I): CB 38.611 38.611 38.616 -0.005 RESID 56 (I): H 8.139 8.139 8.313 -0.174 RESID 57 (V): N 131.677 131.677 128.459 3.218 RESID 57 (V): HA 4.396 4.396 4.368 0.028 RESID 57 (V): C 174.382 174.382 174.987 -0.605 RESID 57 (V): CA 60.963 60.963 61.873 -0.910 RESID 57 (V): CB 34.589 34.589 32.536 2.053 RESID 57 (V): H 8.851 8.851 8.717 0.134 RESID 58 (T): N 125.399 125.399 123.763 1.636 RESID 58 (T): HA 4.551 4.551 4.623 -0.072 RESID 58 (T): C 174.712 174.712 173.500 1.212 RESID 58 (T): CA 61.431 61.431 61.937 -0.506 RESID 58 (T): CB 69.661 69.661 70.382 -0.721 RESID 58 (T): H 8.745 8.745 8.512 0.233 RESID 59 (I): N 132.342 132.342 127.154 5.188 RESID 59 (I): HA 3.578 3.578 4.255 -0.677 RESID 59 (I): C 173.675 173.675 174.427 -0.752 RESID 59 (I): CA 62.927 62.927 61.046 1.881 RESID 59 (I): CB 38.394 38.394 38.005 0.389 RESID 59 (I): H 9.185 9.185 8.822 0.363 RESID 60 (Q): N 127.338 127.338 125.887 1.451 RESID 60 (Q): HA 5.142 5.142 5.257 -0.115 RESID 60 (Q): C 176.008 176.008 175.134 0.874 RESID 60 (Q): CA 52.612 52.612 53.964 -1.352 RESID 60 (Q): CB 28.887 28.887 31.917 -3.030 RESID 60 (Q): H 8.290 8.290 8.862 -0.572 RESID 61 (I): N 120.103 120.103 117.590 2.513 RESID 61 (I): HA 5.045 5.045 5.154 -0.109 RESID 61 (I): C 173.392 173.392 174.427 -1.035 RESID 61 (I): CA 57.572 57.572 58.160 -0.588 RESID 61 (I): CB 41.977 41.977 41.936 0.041 RESID 61 (I): H 8.750 8.750 7.947 0.803 RESID 62 (S): N 116.310 116.310 115.899 0.411 RESID 62 (S): HA 4.438 4.438 5.403 -0.965 RESID 62 (S): C 177.140 177.140 174.657 2.483 RESID 62 (S): CA 57.035 57.035 56.496 0.539 RESID 62 (S): CB 62.830 62.830 64.389 -1.559 RESID 62 (S): H 8.343 8.343 8.135 0.208 RESID 63 (N): N 128.919 128.919 123.102 5.817 RESID 63 (N): HA 4.577 4.577 5.190 -0.613 RESID 63 (N): C 176.645 176.645 175.470 1.175 RESID 63 (N): CA 52.742 52.742 52.029 0.713 RESID 63 (N): CB 39.105 39.105 38.624 0.481 RESID 63 (N): H 8.805 8.805 8.931 -0.126 RESID 64 (G): N 111.519 111.519 110.700 0.819 RESID 64 (G): C 173.227 173.227 174.189 -0.962 RESID 64 (G): CA 46.052 46.052 45.393 0.659 RESID 64 (G): H 8.676 8.676 8.818 -0.142 N HA C CA CB H RESID 3 (R): 1.463 -0.029 1.450 -1.475 -1.447 -0.476 RESID 4 (V): 6.796 -0.338 ----- -0.020 -0.535 0.318 RESID 5 (P): ----- -0.263 -0.745 -0.059 -0.741 ----- RESID 6 (S): 0.493 -0.191 0.899 -0.107 -0.742 -0.049 RESID 7 (V): -0.641 -0.097 -1.864 -2.071 -0.515 0.491 RESID 8 (A): 1.448 -0.705 0.051 -0.087 -0.720 -0.915 RESID 9 (G): 0.743 ----- -0.022 -0.082 ----- -0.532 RESID 10 (L): 0.727 -0.146 0.365 -0.713 -0.043 -0.426 RESID 11 (D): 1.238 -0.038 -1.322 -2.121 -1.068 -0.674 RESID 12 (V): 0.575 -0.394 -0.457 -0.384 -0.911 0.387 RESID 13 (D): 1.714 0.026 1.461 0.300 -0.726 -0.554 RESID 14 (A): 5.657 -0.194 1.665 -0.239 0.030 0.300 RESID 15 (A): 3.269 -0.261 -0.995 -0.026 -0.237 0.600 RESID 16 (R): 1.490 -0.422 -0.620 0.783 -0.613 0.265 RESID 17 (Q): 0.918 -0.423 -1.314 -0.460 -0.551 -0.136 RESID 18 (R): 0.047 -0.082 0.864 -1.201 -0.538 0.363 RESID 19 (L): 0.669 0.036 -0.219 -0.590 0.106 0.170 RESID 20 (K): 3.590 0.139 2.351 0.091 -0.107 0.439 RESID 21 (D): 4.744 -0.266 0.375 0.406 -0.648 0.936 RESID 22 (A): 1.989 -0.192 -1.189 -0.820 -0.665 -0.410 RESID 23 (G): 1.683 ----- -0.050 -0.692 ----- 0.135 RESID 24 (F): 1.384 -0.562 0.715 2.187 -1.867 -0.808 RESID 25 (Q): 2.485 -0.319 0.605 -0.486 -1.051 -0.881 RESID 26 (V): 3.418 0.570 1.127 -0.980 -0.209 0.182 RESID 27 (A): 3.745 -0.564 1.518 0.268 -2.096 0.291 RESID 28 (D): 6.087 -0.274 0.358 2.647 0.383 0.060 RESID 29 (Q): -1.760 0.165 2.415 -1.862 0.877 -0.105 RESID 30 (T): -1.302 -0.159 0.384 -0.283 -0.908 -0.116 RESID 31 (N): -3.986 -0.042 0.464 -1.466 0.902 -0.283 RESID 32 (S): 5.067 -0.066 0.312 0.478 -0.923 -0.012 RESID 33 (V): -0.336 -0.112 0.085 -1.458 -0.607 0.099 RESID 34 (N): 0.973 -0.779 0.415 -0.584 -1.822 -0.390 RESID 35 (S): 4.633 -0.378 -1.177 0.491 -1.430 -0.297 RESID 36 (S): 3.040 -0.298 2.267 -0.268 0.285 -0.538 RESID 37 (A): 5.277 -0.410 2.606 1.063 -2.562 0.760 RESID 38 (K): 5.216 -0.643 -1.368 0.978 -0.999 -0.305 RESID 39 (Y): -3.420 -0.695 0.328 1.196 -0.143 -0.594 RESID 40 (G): 3.628 ----- 0.528 0.683 ----- -0.232 RESID 41 (E): 1.978 -0.690 0.303 0.946 -0.386 0.336 RESID 42 (V): -1.425 -0.151 1.802 -0.398 0.111 -0.285 RESID 43 (V): -0.760 -0.304 -0.736 -0.957 0.339 0.837 RESID 44 (G): -0.302 ----- -1.093 -0.227 ----- -0.415 RESID 45 (T): -6.156 -0.228 -1.175 -0.344 0.277 0.121 RESID 46 (S): -2.364 -0.031 ----- -6.015 2.716 0.017 RESID 47 (P): ----- 0.244 -1.183 0.074 2.965 ----- RESID 48 (S): -1.214 -0.717 -1.932 -0.568 -0.526 0.127 RESID 49 (G): -1.169 ----- -0.276 -1.447 ----- 0.045 RESID 50 (Q): -1.292 0.132 0.956 0.222 1.229 -0.014 RESID 51 (T): 2.420 -0.125 -0.532 -1.447 -2.418 0.447 RESID 52 (I): 0.048 -0.264 ----- 1.119 -0.905 -0.736 RESID 53 (P): ----- -0.391 0.841 0.873 0.627 ----- RESID 54 (G): 0.914 ----- -0.241 0.321 ----- -0.813 RESID 55 (S): -0.429 -0.560 -1.579 1.800 -1.051 -0.784 RESID 56 (I): -0.216 -0.176 1.409 0.606 -0.005 -0.174 RESID 57 (V): 3.218 0.028 -0.605 -0.910 2.053 0.134 RESID 58 (T): 1.636 -0.072 1.212 -0.506 -0.721 0.233 RESID 59 (I): 5.188 -0.677 -0.752 1.881 0.389 0.363 RESID 60 (Q): 1.451 -0.115 0.874 -1.352 -3.030 -0.572 RESID 61 (I): 2.513 -0.109 -1.035 -0.588 0.041 0.803 RESID 62 (S): 0.411 -0.965 2.483 0.539 -1.559 0.208 RESID 63 (N): 5.817 -0.613 1.175 0.713 0.481 -0.126 RESID 64 (G): 0.819 ----- -0.962 0.659 ----- -0.142 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 60 Average Difference: -1.454 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 70 Average Difference: 0.191 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 60 Average Difference: -0.188 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 63 Average Difference: 0.202 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 56 Average Difference: 0.394 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 60 Average Difference: 0.056 +/- 0.455 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 114.673 2.207 RESID 2 (S): HA 4.512 4.512 4.949 -0.437 RESID 2 (S): C 173.604 173.604 173.160 0.444 RESID 2 (S): CA 57.780 57.780 58.024 -0.244 RESID 2 (S): CB 64.797 64.797 64.514 0.283 RESID 2 (S): H 8.343 8.343 7.890 0.453 RESID 3 (R): N 125.018 125.018 119.485 5.533 RESID 3 (R): HA 4.388 4.388 4.094 0.294 RESID 3 (R): C 176.056 176.056 175.224 0.832 RESID 3 (R): CA 55.092 55.092 56.594 -1.502 RESID 3 (R): CB 30.458 30.458 29.165 1.294 RESID 3 (R): H 8.135 8.135 8.616 -0.481 RESID 4 (V): N 130.625 130.625 122.924 7.701 RESID 4 (V): HA 3.629 3.629 3.852 -0.223 RESID 4 (V): CA 60.217 60.217 60.246 -0.029 RESID 4 (V): CB 31.698 31.698 32.481 -0.783 RESID 4 (V): H 8.329 8.329 7.932 0.397 RESID 5 (P): HA 4.167 4.167 4.449 -0.282 RESID 5 (P): C 175.420 175.420 175.853 -0.433 RESID 5 (P): CA 62.283 62.283 62.364 -0.081 RESID 5 (P): CB 31.698 31.698 32.227 -0.529 RESID 6 (S): N 117.470 117.470 117.368 0.102 RESID 6 (S): HA 4.240 4.240 4.495 -0.255 RESID 6 (S): C 176.008 176.008 174.574 1.434 RESID 6 (S): CA 58.251 58.251 58.064 0.187 RESID 6 (S): CB 62.779 62.779 63.371 -0.592 RESID 6 (S): H 8.303 8.303 8.359 -0.056 RESID 7 (V): N 120.063 120.063 121.227 -1.164 RESID 7 (V): HA 4.277 4.277 4.316 -0.039 RESID 7 (V): C 173.746 173.746 175.698 -1.952 RESID 7 (V): CA 59.059 59.059 60.186 -1.127 RESID 7 (V): CB 32.029 32.029 32.030 -0.001 RESID 7 (V): H 8.733 8.733 8.496 0.237 RESID 8 (A): N 124.872 124.872 123.254 1.618 RESID 8 (A): HA 3.591 3.591 4.329 -0.738 RESID 8 (A): C 178.648 178.648 178.671 -0.023 RESID 8 (A): CA 53.025 53.025 53.218 -0.193 RESID 8 (A): CB 17.314 17.314 18.490 -1.176 RESID 8 (A): H 6.818 6.818 7.604 -0.786 RESID 9 (G): N 112.849 112.849 112.334 0.515 RESID 9 (G): C 174.194 174.194 174.383 -0.189 RESID 9 (G): CA 44.924 44.924 45.017 -0.093 RESID 9 (G): H 8.488 8.488 8.901 -0.413 RESID 10 (L): N 122.262 122.262 121.672 0.590 RESID 10 (L): HA 4.357 4.357 4.615 -0.258 RESID 10 (L): C 176.409 176.409 175.798 0.611 RESID 10 (L): CA 53.604 53.604 53.553 0.051 RESID 10 (L): CB 42.775 42.775 42.868 -0.093 RESID 10 (L): H 7.247 7.247 7.775 -0.528 RESID 11 (D): N 118.831 118.831 118.912 -0.081 RESID 11 (D): HA 4.743 4.743 4.748 -0.005 RESID 11 (D): C 176.857 176.857 178.105 -1.248 RESID 11 (D): CA 52.446 52.446 53.748 -1.302 RESID 11 (D): CB 41.369 41.369 43.005 -1.636 RESID 11 (D): H 7.615 7.615 8.253 -0.638 RESID 12 (V): N 122.055 122.055 122.677 -0.622 RESID 12 (V): HA 3.233 3.233 3.668 -0.435 RESID 12 (V): C 177.022 177.022 177.825 -0.803 RESID 12 (V): CA 67.280 67.280 66.568 0.712 RESID 12 (V): CB 31.119 31.119 31.453 -0.334 RESID 12 (V): H 8.422 8.422 8.032 0.390 RESID 13 (D): N 121.428 121.428 119.395 2.033 RESID 13 (D): HA 4.201 4.201 4.339 -0.138 RESID 13 (D): C 179.002 179.002 178.087 0.915 RESID 13 (D): CA 57.970 57.970 57.569 0.401 RESID 13 (D): CB 39.634 39.634 40.500 -0.866 RESID 13 (D): H 8.085 8.085 8.043 0.042 RESID 14 (A): N 126.571 126.571 121.435 5.136 RESID 14 (A): HA 4.058 4.058 4.137 -0.079 RESID 14 (A): C 180.675 180.675 179.114 1.561 RESID 14 (A): CA 54.265 54.265 54.615 -0.350 RESID 14 (A): CB 18.472 18.472 18.431 0.041 RESID 14 (A): H 8.043 8.043 7.195 0.848 RESID 15 (A): N 124.633 124.633 121.357 3.276 RESID 15 (A): HA 3.747 3.747 4.006 -0.259 RESID 15 (A): C 178.507 178.507 179.460 -0.953 RESID 15 (A): CA 54.790 54.790 54.842 -0.052 RESID 15 (A): CB 17.976 17.976 18.104 -0.128 RESID 15 (A): H 8.580 8.580 8.082 0.498 RESID 16 (R): N 119.849 119.849 118.522 1.327 RESID 16 (R): HA 3.627 3.627 4.048 -0.421 RESID 16 (R): C 177.918 177.918 178.396 -0.478 RESID 16 (R): CA 60.134 60.134 59.504 0.630 RESID 16 (R): CB 29.714 29.714 30.257 -0.543 RESID 16 (R): H 8.538 8.538 8.282 0.256 RESID 17 (Q): N 119.457 119.457 118.478 0.979 RESID 17 (Q): HA 3.698 3.698 4.095 -0.397 RESID 17 (Q): C 177.352 177.352 178.668 -1.316 RESID 17 (Q): CA 58.233 58.233 58.852 -0.619 RESID 17 (Q): CB 27.813 27.813 28.547 -0.735 RESID 17 (Q): H 7.522 7.522 7.602 -0.080 RESID 18 (R): N 120.878 120.878 120.814 0.064 RESID 18 (R): HA 3.941 3.941 4.067 -0.126 RESID 18 (R): C 179.662 179.662 178.866 0.796 RESID 18 (R): CA 58.344 58.344 58.686 -0.342 RESID 18 (R): CB 29.466 29.466 29.721 -0.255 RESID 18 (R): H 7.977 7.977 7.655 0.322 RESID 19 (L): N 120.628 120.628 120.320 0.308 RESID 19 (L): HA 3.786 3.786 3.798 -0.012 RESID 19 (L): C 178.578 178.578 179.031 -0.453 RESID 19 (L): CA 57.985 57.985 58.614 -0.629 RESID 19 (L): CB 41.865 41.865 41.750 0.115 RESID 19 (L): H 7.829 7.829 7.700 0.129 RESID 20 (K): N 123.180 123.180 119.427 3.753 RESID 20 (K): HA 4.357 4.357 4.264 0.093 RESID 20 (K): C 181.925 181.925 179.793 2.132 RESID 20 (K): CA 59.467 59.467 59.513 -0.046 RESID 20 (K): CB 31.946 31.946 32.148 -0.202 RESID 20 (K): H 8.064 8.064 7.692 0.372 RESID 21 (D): N 124.388 124.388 119.871 4.517 RESID 21 (D): HA 4.266 4.266 4.534 -0.268 RESID 21 (D): C 177.281 177.281 176.873 0.408 RESID 21 (D): CA 56.941 56.941 56.611 0.330 RESID 21 (D): CB 40.294 40.294 41.071 -0.777 RESID 21 (D): H 8.756 8.756 7.888 0.868 RESID 22 (A): N 121.900 121.900 119.095 2.805 RESID 22 (A): HA 4.370 4.370 4.757 -0.387 RESID 22 (A): C 176.480 176.480 177.758 -1.278 RESID 22 (A): CA 51.289 51.289 51.713 -0.424 RESID 22 (A): CB 18.802 18.802 19.236 -0.434 RESID 22 (A): H 7.142 7.142 7.506 -0.364 RESID 23 (G): N 108.215 108.215 106.561 1.654 RESID 23 (G): C 174.288 174.288 174.577 -0.289 RESID 23 (G): CA 44.676 44.676 45.365 -0.689 RESID 23 (G): H 7.823 7.823 7.622 0.201 RESID 24 (F): N 120.200 120.200 118.693 1.507 RESID 24 (F): HA 4.214 4.214 4.766 -0.552 RESID 24 (F): C 175.608 175.608 174.585 1.023 RESID 24 (F): CA 58.729 58.729 56.483 2.246 RESID 24 (F): CB 38.972 38.972 40.659 -1.687 RESID 24 (F): H 7.576 7.576 8.288 -0.712 RESID 25 (Q): N 121.644 121.644 119.113 2.531 RESID 25 (Q): HA 4.336 4.336 4.641 -0.305 RESID 25 (Q): C 175.019 175.019 174.470 0.549 RESID 25 (Q): CA 54.510 54.510 55.242 -0.732 RESID 25 (Q): CB 31.222 31.222 31.878 -0.656 RESID 25 (Q): H 7.813 7.813 8.685 -0.872 RESID 26 (V): N 124.721 124.721 122.442 2.279 RESID 26 (V): HA 4.824 4.824 4.231 0.593 RESID 26 (V): C 176.574 176.574 175.245 1.329 RESID 26 (V): CA 60.217 60.217 61.451 -1.234 RESID 26 (V): CB 33.186 33.186 32.464 0.722 RESID 26 (V): H 8.580 8.580 8.472 0.108 RESID 27 (A): N 134.373 134.373 130.570 3.803 RESID 27 (A): HA 4.045 4.045 4.517 -0.472 RESID 27 (A): C 178.342 178.342 178.010 0.332 RESID 27 (A): CA 52.116 52.116 51.697 0.419 RESID 27 (A): CB 18.472 18.472 20.264 -1.792 RESID 27 (A): H 8.379 8.379 8.158 0.221 RESID 28 (D): N 124.562 124.562 118.447 6.115 RESID 28 (D): HA 4.188 4.188 4.373 -0.185 RESID 28 (D): C 176.668 176.668 176.128 0.540 RESID 28 (D): CA 57.596 57.596 55.401 2.195 RESID 28 (D): CB 41.229 41.229 40.812 0.417 RESID 28 (D): H 8.614 8.614 8.668 -0.054 RESID 29 (Q): N 118.753 118.753 120.274 -1.521 RESID 29 (Q): HA 4.486 4.486 4.201 0.285 RESID 29 (Q): C 177.261 177.261 174.983 2.278 RESID 29 (Q): CA 54.265 54.265 56.047 -1.782 RESID 29 (Q): CB 30.100 30.100 28.454 1.646 RESID 29 (Q): H 7.779 7.779 7.849 -0.070 RESID 30 (T): N 116.584 116.584 119.367 -2.783 RESID 30 (T): HA 4.422 4.422 4.842 -0.420 RESID 30 (T): C 173.887 173.887 174.156 -0.269 RESID 30 (T): CA 60.402 60.402 60.160 0.242 RESID 30 (T): CB 70.054 70.054 70.083 -0.029 RESID 30 (T): H 8.167 8.167 7.985 0.182 RESID 31 (N): N 120.109 120.109 124.417 -4.308 RESID 31 (N): HA 4.941 4.941 5.023 -0.082 RESID 31 (N): C 173.981 173.981 173.323 0.658 RESID 31 (N): CA 51.206 51.206 52.723 -1.517 RESID 31 (N): CB 41.697 41.697 41.031 0.666 RESID 31 (N): H 8.284 8.284 8.326 -0.042 RESID 32 (S): N 123.634 123.634 120.458 3.176 RESID 32 (S): HA 5.032 5.032 5.162 -0.130 RESID 32 (S): C 174.099 174.099 173.749 0.350 RESID 32 (S): CA 57.596 57.596 57.119 0.477 RESID 32 (S): CB 63.862 63.862 65.046 -1.184 RESID 32 (S): H 8.479 8.479 8.490 -0.011 RESID 33 (V): N 121.104 121.104 118.616 2.488 RESID 33 (V): HA 4.474 4.474 4.601 -0.127 RESID 33 (V): C 174.406 174.406 174.305 0.101 RESID 33 (V): CA 58.438 58.438 59.633 -1.195 RESID 33 (V): CB 35.170 35.170 35.573 -0.403 RESID 33 (V): H 8.730 8.730 8.506 0.224 RESID 34 (N): N 123.720 123.720 123.068 0.652 RESID 34 (N): HA 4.843 4.843 5.614 -0.771 RESID 34 (N): C 175.443 175.443 175.131 0.312 RESID 34 (N): CA 53.438 53.438 53.079 0.359 RESID 34 (N): CB 37.567 37.567 38.947 -1.380 RESID 34 (N): H 8.282 8.282 8.678 -0.396 RESID 35 (S): N 120.866 120.866 117.168 3.698 RESID 35 (S): HA 4.292 4.292 4.744 -0.452 RESID 35 (S): C 172.214 172.214 173.261 -1.047 RESID 35 (S): CA 58.531 58.531 57.631 0.900 RESID 35 (S): CB 63.114 63.114 64.262 -1.148 RESID 35 (S): H 7.987 7.987 8.301 -0.314 RESID 36 (S): N 119.438 119.438 114.539 4.899 RESID 36 (S): HA 4.266 4.266 4.693 -0.427 RESID 36 (S): C 175.254 175.254 174.481 0.773 RESID 36 (S): CA 58.195 58.195 57.613 0.582 RESID 36 (S): CB 63.145 63.145 62.847 0.298 RESID 36 (S): H 7.972 7.972 8.470 -0.498 RESID 37 (A): N 128.628 128.628 124.820 3.808 RESID 37 (A): HA 4.058 4.058 4.585 -0.527 RESID 37 (A): C 177.918 177.918 175.756 2.162 RESID 37 (A): CA 51.713 51.713 50.779 0.935 RESID 37 (A): CB 18.720 18.720 21.686 -2.966 RESID 37 (A): H 8.386 8.386 7.714 0.672 RESID 38 (K): N 125.515 125.515 119.858 5.657 RESID 38 (K): HA 3.812 3.812 4.447 -0.635 RESID 38 (K): C 174.854 174.854 176.088 -1.234 RESID 38 (K): CA 56.567 56.567 55.379 1.188 RESID 38 (K): CB 32.277 32.277 33.624 -1.347 RESID 38 (K): H 8.320 8.320 8.546 -0.226 RESID 39 (Y): N 124.088 124.088 126.304 -2.216 RESID 39 (Y): HA 3.555 3.555 4.424 -0.869 RESID 39 (Y): C 177.328 177.328 176.919 0.409 RESID 39 (Y): CA 59.934 59.934 59.133 0.800 RESID 39 (Y): CB 38.517 38.517 38.598 -0.081 RESID 39 (Y): H 8.248 8.248 8.673 -0.425 RESID 40 (G): N 117.795 117.795 114.818 2.977 RESID 40 (G): C 173.534 173.534 173.248 0.286 RESID 40 (G): CA 45.251 45.251 44.688 0.562 RESID 40 (G): H 8.454 8.454 8.341 0.113 RESID 41 (E): N 124.175 124.175 122.303 1.872 RESID 41 (E): HA 3.954 3.954 4.595 -0.641 RESID 41 (E): C 176.103 176.103 175.584 0.519 RESID 41 (E): CA 56.754 56.754 56.006 0.748 RESID 41 (E): CB 30.871 30.871 31.062 -0.192 RESID 41 (E): H 7.930 7.930 7.654 0.276 RESID 42 (V): N 126.109 126.109 126.995 -0.886 RESID 42 (V): HA 3.967 3.967 4.241 -0.274 RESID 42 (V): C 177.682 177.682 176.088 1.594 RESID 42 (V): CA 63.606 63.606 62.701 0.905 RESID 42 (V): CB 31.119 31.119 30.641 0.478 RESID 42 (V): H 8.409 8.409 8.609 -0.200 RESID 43 (V): N 123.554 123.554 123.957 -0.403 RESID 43 (V): HA 4.305 4.305 4.595 -0.290 RESID 43 (V): C 175.419 175.419 175.921 -0.502 RESID 43 (V): CA 60.217 60.217 61.694 -1.477 RESID 43 (V): CB 32.855 32.855 32.907 -0.052 RESID 43 (V): H 8.738 8.738 7.851 0.887 RESID 44 (G): N 110.450 110.450 110.278 0.172 RESID 44 (G): C 171.271 171.271 172.393 -1.122 RESID 44 (G): CA 44.676 44.676 44.547 0.129 RESID 44 (G): H 7.344 7.344 7.608 -0.264 RESID 45 (T): N 109.623 109.623 115.726 -6.103 RESID 45 (T): HA 4.912 4.912 5.110 -0.198 RESID 45 (T): C 173.039 173.039 174.083 -1.044 RESID 45 (T): CA 58.852 58.852 59.499 -0.647 RESID 45 (T): CB 72.373 72.373 72.165 0.208 RESID 45 (T): H 8.005 8.005 7.928 0.077 RESID 46 (S): N 115.547 115.547 117.686 -2.139 RESID 46 (S): HA 4.396 4.396 4.489 -0.093 RESID 46 (S): CA 54.603 54.603 60.228 -5.625 RESID 46 (S): CB 64.891 64.891 62.157 2.733 RESID 46 (S): H 8.467 8.467 8.490 -0.023 RESID 47 (P): HA 4.724 4.724 4.453 0.271 RESID 47 (P): C 174.783 174.783 176.020 -1.237 RESID 47 (P): CA 63.020 63.020 62.979 0.041 RESID 47 (P): CB 35.087 35.087 32.118 2.969 RESID 48 (S): N 115.136 115.136 116.410 -1.274 RESID 48 (S): HA 3.864 3.864 4.575 -0.711 RESID 48 (S): C 173.086 173.086 174.936 -1.850 RESID 48 (S): CA 56.754 56.754 57.409 -0.655 RESID 48 (S): CB 64.763 64.763 65.461 -0.698 RESID 48 (S): H 8.286 8.286 8.151 0.135 RESID 49 (G): N 112.028 112.028 113.034 -1.006 RESID 49 (G): C 173.604 173.604 173.770 -0.166 RESID 49 (G): CA 44.841 44.841 46.138 -1.297 RESID 49 (G): H 8.727 8.727 8.664 0.064 RESID 50 (Q): N 125.944 125.944 126.998 -1.054 RESID 50 (Q): HA 4.611 4.611 4.478 0.134 RESID 50 (Q): C 175.513 175.513 174.637 0.876 RESID 50 (Q): CA 55.726 55.726 55.455 0.272 RESID 50 (Q): CB 30.287 30.287 29.099 1.188 RESID 50 (Q): H 8.317 8.317 8.391 -0.074 RESID 51 (T): N 121.904 121.904 119.360 2.544 RESID 51 (T): HA 4.512 4.512 4.666 -0.154 RESID 51 (T): C 172.968 172.968 173.620 -0.652 RESID 51 (T): CA 59.747 59.747 61.052 -1.305 RESID 51 (T): CB 69.193 69.193 71.775 -2.582 RESID 51 (T): H 8.676 8.676 8.207 0.469 RESID 52 (I): N 125.386 125.386 125.083 0.303 RESID 52 (I): HA 4.245 4.245 4.427 -0.182 RESID 52 (I): CA 58.812 58.812 58.878 -0.066 RESID 52 (I): CB 39.078 39.078 38.553 0.525 RESID 52 (I): H 7.932 7.932 8.689 -0.757 RESID 53 (P): HA 3.987 3.987 4.413 -0.426 RESID 53 (P): C 177.611 177.611 177.108 0.503 RESID 53 (P): CA 63.950 63.950 63.176 0.774 RESID 53 (P): CB 32.060 32.060 31.597 0.463 RESID 54 (G): N 112.497 112.497 111.997 0.500 RESID 54 (G): C 174.123 174.123 174.414 -0.291 RESID 54 (G): CA 45.366 45.366 45.028 0.338 RESID 54 (G): H 7.868 7.868 8.768 -0.900 RESID 55 (S): N 116.653 116.653 116.701 -0.048 RESID 55 (S): HA 4.253 4.253 4.779 -0.526 RESID 55 (S): C 172.261 172.261 173.769 -1.508 RESID 55 (S): CA 59.467 59.467 57.399 2.068 RESID 55 (S): CB 64.049 64.049 64.870 -0.820 RESID 55 (S): H 7.412 7.412 8.141 -0.729 RESID 56 (I): N 122.704 122.704 123.182 -0.478 RESID 56 (I): HA 4.129 4.129 4.277 -0.148 RESID 56 (I): C 176.338 176.338 174.703 1.635 RESID 56 (I): CA 61.711 61.711 61.146 0.565 RESID 56 (I): CB 38.611 38.611 38.413 0.198 RESID 56 (I): H 8.139 8.139 8.269 -0.130 RESID 57 (V): N 131.677 131.677 129.115 2.562 RESID 57 (V): HA 4.396 4.396 4.349 0.047 RESID 57 (V): C 174.382 174.382 175.065 -0.683 RESID 57 (V): CA 60.963 60.963 61.187 -0.224 RESID 57 (V): CB 34.589 34.589 32.854 1.735 RESID 57 (V): H 8.851 8.851 8.712 0.139 RESID 58 (T): N 125.399 125.399 123.753 1.646 RESID 58 (T): HA 4.551 4.551 4.627 -0.076 RESID 58 (T): C 174.712 174.712 173.236 1.476 RESID 58 (T): CA 61.431 61.431 61.775 -0.344 RESID 58 (T): CB 69.661 69.661 70.338 -0.677 RESID 58 (T): H 8.745 8.745 8.563 0.182 RESID 59 (I): N 132.342 132.342 126.711 5.631 RESID 59 (I): HA 3.578 3.578 4.332 -0.754 RESID 59 (I): C 173.675 173.675 174.693 -1.018 RESID 59 (I): CA 62.927 62.927 59.296 3.631 RESID 59 (I): CB 38.394 38.394 36.800 1.595 RESID 59 (I): H 9.185 9.185 8.721 0.464 RESID 60 (Q): N 127.338 127.338 125.128 2.210 RESID 60 (Q): HA 5.142 5.142 5.321 -0.179 RESID 60 (Q): C 176.008 176.008 175.540 0.468 RESID 60 (Q): CA 52.612 52.612 53.972 -1.360 RESID 60 (Q): CB 28.887 28.887 32.080 -3.193 RESID 60 (Q): H 8.290 8.290 8.862 -0.572 RESID 61 (I): N 120.103 120.103 116.819 3.284 RESID 61 (I): HA 5.045 5.045 5.122 -0.077 RESID 61 (I): C 173.392 173.392 174.446 -1.054 RESID 61 (I): CA 57.572 57.572 58.558 -0.986 RESID 61 (I): CB 41.977 41.977 42.222 -0.245 RESID 61 (I): H 8.750 8.750 8.705 0.045 RESID 62 (S): N 116.310 116.310 116.334 -0.024 RESID 62 (S): HA 4.438 4.438 5.133 -0.695 RESID 62 (S): C 177.140 177.140 174.714 2.426 RESID 62 (S): CA 57.035 57.035 56.711 0.324 RESID 62 (S): CB 62.830 62.830 64.138 -1.308 RESID 62 (S): H 8.343 8.343 8.287 0.056 RESID 63 (N): N 128.919 128.919 122.824 6.095 RESID 63 (N): HA 4.577 4.577 5.093 -0.516 RESID 63 (N): C 176.645 176.645 174.589 2.056 RESID 63 (N): CA 52.742 52.742 52.391 0.351 RESID 63 (N): CB 39.105 39.105 39.644 -0.539 RESID 63 (N): H 8.805 8.805 9.088 -0.283 RESID 64 (G): N 111.519 111.519 110.969 0.550 RESID 64 (G): C 173.227 173.227 174.399 -1.172 RESID 64 (G): CA 46.052 46.052 43.870 2.182 RESID 64 (G): H 8.676 8.676 8.636 0.040 N HA C CA CB H RESID 3 (R): 5.533 0.294 0.832 -1.502 1.294 -0.481 RESID 4 (V): 7.701 -0.223 ----- -0.029 -0.783 0.397 RESID 5 (P): ----- -0.282 -0.433 -0.081 -0.529 ----- RESID 6 (S): 0.102 -0.255 1.434 0.187 -0.592 -0.056 RESID 7 (V): -1.164 -0.039 -1.952 -1.127 -0.001 0.237 RESID 8 (A): 1.618 -0.738 -0.023 -0.193 -1.176 -0.786 RESID 9 (G): 0.515 ----- -0.189 -0.093 ----- -0.413 RESID 10 (L): 0.590 -0.258 0.611 0.051 -0.093 -0.528 RESID 11 (D): -0.081 -0.005 -1.248 -1.302 -1.636 -0.638 RESID 12 (V): -0.622 -0.435 -0.803 0.712 -0.334 0.390 RESID 13 (D): 2.033 -0.138 0.915 0.401 -0.866 0.042 RESID 14 (A): 5.136 -0.079 1.561 -0.350 0.041 0.848 RESID 15 (A): 3.276 -0.259 -0.953 -0.052 -0.128 0.498 RESID 16 (R): 1.327 -0.421 -0.478 0.630 -0.543 0.256 RESID 17 (Q): 0.979 -0.397 -1.316 -0.619 -0.735 -0.080 RESID 18 (R): 0.064 -0.126 0.796 -0.342 -0.255 0.322 RESID 19 (L): 0.308 -0.012 -0.453 -0.629 0.115 0.129 RESID 20 (K): 3.753 0.093 2.132 -0.046 -0.202 0.372 RESID 21 (D): 4.517 -0.268 0.408 0.330 -0.777 0.868 RESID 22 (A): 2.805 -0.387 -1.278 -0.424 -0.434 -0.364 RESID 23 (G): 1.654 ----- -0.289 -0.689 ----- 0.201 RESID 24 (F): 1.507 -0.552 1.023 2.246 -1.687 -0.712 RESID 25 (Q): 2.531 -0.305 0.549 -0.732 -0.656 -0.872 RESID 26 (V): 2.279 0.593 1.329 -1.234 0.722 0.108 RESID 27 (A): 3.803 -0.472 0.332 0.419 -1.792 0.221 RESID 28 (D): 6.115 -0.185 0.540 2.195 0.417 -0.054 RESID 29 (Q): -1.521 0.285 2.278 -1.782 1.646 -0.070 RESID 30 (T): -2.783 -0.420 -0.269 0.242 -0.029 0.182 RESID 31 (N): -4.308 -0.082 0.658 -1.517 0.666 -0.042 RESID 32 (S): 3.176 -0.130 0.350 0.477 -1.184 -0.011 RESID 33 (V): 2.488 -0.127 0.101 -1.195 -0.403 0.224 RESID 34 (N): 0.652 -0.771 0.312 0.359 -1.380 -0.396 RESID 35 (S): 3.698 -0.452 -1.047 0.900 -1.148 -0.314 RESID 36 (S): 4.899 -0.427 0.773 0.582 0.298 -0.498 RESID 37 (A): 3.808 -0.527 2.162 0.935 -2.966 0.672 RESID 38 (K): 5.657 -0.635 -1.234 1.188 -1.347 -0.226 RESID 39 (Y): -2.216 -0.869 0.409 0.800 -0.081 -0.425 RESID 40 (G): 2.977 ----- 0.286 0.562 ----- 0.113 RESID 41 (E): 1.872 -0.641 0.519 0.748 -0.192 0.276 RESID 42 (V): -0.886 -0.274 1.594 0.905 0.478 -0.200 RESID 43 (V): -0.403 -0.290 -0.502 -1.477 -0.052 0.887 RESID 44 (G): 0.172 ----- -1.122 0.129 ----- -0.264 RESID 45 (T): -6.103 -0.198 -1.044 -0.647 0.208 0.077 RESID 46 (S): -2.139 -0.093 ----- -5.625 2.733 -0.023 RESID 47 (P): ----- 0.271 -1.237 0.041 2.969 ----- RESID 48 (S): -1.274 -0.711 -1.850 -0.655 -0.698 0.135 RESID 49 (G): -1.006 ----- -0.166 -1.297 ----- 0.064 RESID 50 (Q): -1.054 0.134 0.876 0.272 1.188 -0.074 RESID 51 (T): 2.544 -0.154 -0.652 -1.305 -2.582 0.469 RESID 52 (I): 0.303 -0.182 ----- -0.066 0.525 -0.757 RESID 53 (P): ----- -0.426 0.503 0.774 0.463 ----- RESID 54 (G): 0.500 ----- -0.291 0.338 ----- -0.900 RESID 55 (S): -0.048 -0.526 -1.508 2.068 -0.820 -0.729 RESID 56 (I): -0.478 -0.148 1.635 0.565 0.198 -0.130 RESID 57 (V): 2.562 0.047 -0.683 -0.224 1.735 0.139 RESID 58 (T): 1.646 -0.076 1.476 -0.344 -0.677 0.182 RESID 59 (I): 5.631 -0.754 -1.018 3.631 1.595 0.464 RESID 60 (Q): 2.210 -0.179 0.468 -1.360 -3.193 -0.572 RESID 61 (I): 3.284 -0.077 -1.054 -0.986 -0.245 0.045 RESID 62 (S): -0.024 -0.695 2.426 0.324 -1.308 0.056 RESID 63 (N): 6.095 -0.516 2.056 0.351 -0.539 -0.283 RESID 64 (G): 0.550 ----- -1.172 2.182 ----- 0.040 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 60 Average Difference: -1.483 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 70 Average Difference: 0.209 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 60 Average Difference: -0.125 +/- 1.112 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 63 Average Difference: 0.042 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 56 Average Difference: 0.259 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 60 Average Difference: 0.026 +/- 0.430 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 115.855 1.025 RESID 2 (S): HA 4.512 4.512 4.584 -0.072 RESID 2 (S): C 173.604 173.604 175.257 -1.653 RESID 2 (S): CA 57.780 57.780 58.401 -0.621 RESID 2 (S): CB 64.797 64.797 63.950 0.846 RESID 2 (S): H 8.343 8.343 7.822 0.521 RESID 3 (R): N 125.018 125.018 120.020 4.998 RESID 3 (R): HA 4.388 4.388 4.067 0.321 RESID 3 (R): C 176.056 176.056 175.036 1.020 RESID 3 (R): CA 55.092 55.092 56.486 -1.394 RESID 3 (R): CB 30.458 30.458 29.238 1.220 RESID 3 (R): H 8.135 8.135 8.576 -0.441 RESID 4 (V): N 130.625 130.625 123.570 7.055 RESID 4 (V): HA 3.629 3.629 4.117 -0.488 RESID 4 (V): CA 60.217 60.217 59.787 0.430 RESID 4 (V): CB 31.698 31.698 31.419 0.279 RESID 4 (V): H 8.329 8.329 8.103 0.226 RESID 5 (P): HA 4.167 4.167 4.509 -0.342 RESID 5 (P): C 175.420 175.420 176.314 -0.894 RESID 5 (P): CA 62.283 62.283 62.437 -0.154 RESID 5 (P): CB 31.698 31.698 32.454 -0.756 RESID 6 (S): N 117.470 117.470 117.499 -0.029 RESID 6 (S): HA 4.240 4.240 4.389 -0.149 RESID 6 (S): C 176.008 176.008 174.736 1.272 RESID 6 (S): CA 58.251 58.251 58.197 0.054 RESID 6 (S): CB 62.779 62.779 63.641 -0.862 RESID 6 (S): H 8.303 8.303 8.553 -0.250 RESID 7 (V): N 120.063 120.063 127.292 -7.229 RESID 7 (V): HA 4.277 4.277 4.215 0.062 RESID 7 (V): C 173.746 173.746 174.918 -1.172 RESID 7 (V): CA 59.059 59.059 61.153 -2.094 RESID 7 (V): CB 32.029 32.029 32.421 -0.392 RESID 7 (V): H 8.733 8.733 8.600 0.133 RESID 8 (A): N 124.872 124.872 122.655 2.217 RESID 8 (A): HA 3.591 3.591 4.328 -0.737 RESID 8 (A): C 178.648 178.648 178.335 0.313 RESID 8 (A): CA 53.025 53.025 53.292 -0.267 RESID 8 (A): CB 17.314 17.314 18.057 -0.743 RESID 8 (A): H 6.818 6.818 7.756 -0.938 RESID 9 (G): N 112.849 112.849 111.908 0.941 RESID 9 (G): C 174.194 174.194 174.139 0.055 RESID 9 (G): CA 44.924 44.924 45.048 -0.124 RESID 9 (G): H 8.488 8.488 8.853 -0.365 RESID 10 (L): N 122.262 122.262 121.822 0.440 RESID 10 (L): HA 4.357 4.357 4.752 -0.395 RESID 10 (L): C 176.409 176.409 175.999 0.410 RESID 10 (L): CA 53.604 53.604 53.680 -0.076 RESID 10 (L): CB 42.775 42.775 43.402 -0.627 RESID 10 (L): H 7.247 7.247 8.013 -0.766 RESID 11 (D): N 118.831 118.831 118.091 0.740 RESID 11 (D): HA 4.743 4.743 4.773 -0.030 RESID 11 (D): C 176.857 176.857 178.132 -1.275 RESID 11 (D): CA 52.446 52.446 54.325 -1.879 RESID 11 (D): CB 41.369 41.369 42.691 -1.321 RESID 11 (D): H 7.615 7.615 8.374 -0.759 RESID 12 (V): N 122.055 122.055 121.565 0.490 RESID 12 (V): HA 3.233 3.233 3.559 -0.326 RESID 12 (V): C 177.022 177.022 177.553 -0.531 RESID 12 (V): CA 67.280 67.280 67.018 0.262 RESID 12 (V): CB 31.119 31.119 31.956 -0.837 RESID 12 (V): H 8.422 8.422 8.044 0.378 RESID 13 (D): N 121.428 121.428 119.590 1.838 RESID 13 (D): HA 4.201 4.201 4.316 -0.115 RESID 13 (D): C 179.002 179.002 177.892 1.110 RESID 13 (D): CA 57.970 57.970 57.903 0.068 RESID 13 (D): CB 39.634 39.634 40.300 -0.666 RESID 13 (D): H 8.085 8.085 8.545 -0.460 RESID 14 (A): N 126.571 126.571 121.300 5.271 RESID 14 (A): HA 4.058 4.058 4.246 -0.188 RESID 14 (A): C 180.675 180.675 179.285 1.390 RESID 14 (A): CA 54.265 54.265 54.594 -0.329 RESID 14 (A): CB 18.472 18.472 18.289 0.183 RESID 14 (A): H 8.043 8.043 7.250 0.793 RESID 15 (A): N 124.633 124.633 121.252 3.381 RESID 15 (A): HA 3.747 3.747 4.019 -0.272 RESID 15 (A): C 178.507 178.507 179.483 -0.976 RESID 15 (A): CA 54.790 54.790 54.836 -0.046 RESID 15 (A): CB 17.976 17.976 18.135 -0.159 RESID 15 (A): H 8.580 8.580 7.839 0.741 RESID 16 (R): N 119.849 119.849 118.675 1.174 RESID 16 (R): HA 3.627 3.627 4.046 -0.419 RESID 16 (R): C 177.918 177.918 178.366 -0.448 RESID 16 (R): CA 60.134 60.134 59.467 0.667 RESID 16 (R): CB 29.714 29.714 30.236 -0.522 RESID 16 (R): H 8.538 8.538 8.320 0.218 RESID 17 (Q): N 119.457 119.457 118.563 0.894 RESID 17 (Q): HA 3.698 3.698 4.101 -0.403 RESID 17 (Q): C 177.352 177.352 178.735 -1.383 RESID 17 (Q): CA 58.233 58.233 58.975 -0.742 RESID 17 (Q): CB 27.813 27.813 28.558 -0.745 RESID 17 (Q): H 7.522 7.522 7.604 -0.082 RESID 18 (R): N 120.878 120.878 119.522 1.356 RESID 18 (R): HA 3.941 3.941 4.097 -0.156 RESID 18 (R): C 179.662 179.662 178.895 0.767 RESID 18 (R): CA 58.344 58.344 59.044 -0.700 RESID 18 (R): CB 29.466 29.466 30.172 -0.707 RESID 18 (R): H 7.977 7.977 7.813 0.164 RESID 19 (L): N 120.628 120.628 120.514 0.114 RESID 19 (L): HA 3.786 3.786 4.121 -0.335 RESID 19 (L): C 178.578 178.578 178.971 -0.393 RESID 19 (L): CA 57.985 57.985 58.856 -0.871 RESID 19 (L): CB 41.865 41.865 41.800 0.065 RESID 19 (L): H 7.829 7.829 7.841 -0.012 RESID 20 (K): N 123.180 123.180 119.628 3.552 RESID 20 (K): HA 4.357 4.357 4.189 0.168 RESID 20 (K): C 181.925 181.925 179.590 2.335 RESID 20 (K): CA 59.467 59.467 59.405 0.062 RESID 20 (K): CB 31.946 31.946 32.055 -0.109 RESID 20 (K): H 8.064 8.064 7.677 0.387 RESID 21 (D): N 124.388 124.388 118.915 5.473 RESID 21 (D): HA 4.266 4.266 4.521 -0.255 RESID 21 (D): C 177.281 177.281 176.771 0.510 RESID 21 (D): CA 56.941 56.941 56.186 0.755 RESID 21 (D): CB 40.294 40.294 40.786 -0.492 RESID 21 (D): H 8.756 8.756 7.868 0.888 RESID 22 (A): N 121.900 121.900 119.311 2.589 RESID 22 (A): HA 4.370 4.370 4.506 -0.136 RESID 22 (A): C 176.480 176.480 176.949 -0.469 RESID 22 (A): CA 51.289 51.289 51.684 -0.395 RESID 22 (A): CB 18.802 18.802 19.922 -1.120 RESID 22 (A): H 7.142 7.142 7.635 -0.493 RESID 23 (G): N 108.215 108.215 105.425 2.790 RESID 23 (G): C 174.288 174.288 174.369 -0.081 RESID 23 (G): CA 44.676 44.676 45.375 -0.699 RESID 23 (G): H 7.823 7.823 7.502 0.321 RESID 24 (F): N 120.200 120.200 118.831 1.369 RESID 24 (F): HA 4.214 4.214 4.736 -0.522 RESID 24 (F): C 175.608 175.608 174.965 0.643 RESID 24 (F): CA 58.729 58.729 56.671 2.058 RESID 24 (F): CB 38.972 38.972 40.700 -1.728 RESID 24 (F): H 7.576 7.576 8.114 -0.538 RESID 25 (Q): N 121.644 121.644 119.071 2.573 RESID 25 (Q): HA 4.336 4.336 4.644 -0.308 RESID 25 (Q): C 175.019 175.019 174.741 0.278 RESID 25 (Q): CA 54.510 54.510 55.251 -0.741 RESID 25 (Q): CB 31.222 31.222 32.104 -0.882 RESID 25 (Q): H 7.813 7.813 8.734 -0.921 RESID 26 (V): N 124.721 124.721 122.037 2.684 RESID 26 (V): HA 4.824 4.824 4.280 0.544 RESID 26 (V): C 176.574 176.574 175.747 0.827 RESID 26 (V): CA 60.217 60.217 60.642 -0.425 RESID 26 (V): CB 33.186 33.186 31.527 1.659 RESID 26 (V): H 8.580 8.580 8.499 0.081 RESID 27 (A): N 134.373 134.373 131.029 3.344 RESID 27 (A): HA 4.045 4.045 4.230 -0.185 RESID 27 (A): C 178.342 178.342 177.077 1.265 RESID 27 (A): CA 52.116 52.116 52.612 -0.496 RESID 27 (A): CB 18.472 18.472 19.730 -1.258 RESID 27 (A): H 8.379 8.379 8.155 0.224 RESID 28 (D): N 124.562 124.562 118.575 5.987 RESID 28 (D): HA 4.188 4.188 4.566 -0.378 RESID 28 (D): C 176.668 176.668 176.684 -0.016 RESID 28 (D): CA 57.596 57.596 55.273 2.323 RESID 28 (D): CB 41.229 41.229 41.296 -0.067 RESID 28 (D): H 8.614 8.614 8.634 -0.020 RESID 29 (Q): N 118.753 118.753 119.796 -1.043 RESID 29 (Q): HA 4.486 4.486 4.340 0.146 RESID 29 (Q): C 177.261 177.261 174.944 2.317 RESID 29 (Q): CA 54.265 54.265 56.473 -2.208 RESID 29 (Q): CB 30.100 30.100 29.293 0.807 RESID 29 (Q): H 7.779 7.779 8.025 -0.246 RESID 30 (T): N 116.584 116.584 116.673 -0.089 RESID 30 (T): HA 4.422 4.422 4.505 -0.083 RESID 30 (T): C 173.887 173.887 173.187 0.700 RESID 30 (T): CA 60.402 60.402 59.907 0.495 RESID 30 (T): CB 70.054 70.054 70.321 -0.267 RESID 30 (T): H 8.167 8.167 8.332 -0.165 RESID 31 (N): N 120.109 120.109 123.594 -3.485 RESID 31 (N): HA 4.941 4.941 4.951 -0.010 RESID 31 (N): C 173.981 173.981 173.718 0.263 RESID 31 (N): CA 51.206 51.206 52.252 -1.046 RESID 31 (N): CB 41.697 41.697 40.280 1.417 RESID 31 (N): H 8.284 8.284 8.514 -0.230 RESID 32 (S): N 123.634 123.634 120.119 3.515 RESID 32 (S): HA 5.032 5.032 5.145 -0.113 RESID 32 (S): C 174.099 174.099 173.858 0.241 RESID 32 (S): CA 57.596 57.596 57.311 0.285 RESID 32 (S): CB 63.862 63.862 65.203 -1.341 RESID 32 (S): H 8.479 8.479 8.534 -0.055 RESID 33 (V): N 121.104 121.104 119.150 1.954 RESID 33 (V): HA 4.474 4.474 4.545 -0.071 RESID 33 (V): C 174.406 174.406 174.475 -0.069 RESID 33 (V): CA 58.438 58.438 59.617 -1.179 RESID 33 (V): CB 35.170 35.170 34.907 0.263 RESID 33 (V): H 8.730 8.730 8.745 -0.015 RESID 34 (N): N 123.720 123.720 123.005 0.715 RESID 34 (N): HA 4.843 4.843 5.628 -0.785 RESID 34 (N): C 175.443 175.443 174.998 0.445 RESID 34 (N): CA 53.438 53.438 53.396 0.042 RESID 34 (N): CB 37.567 37.567 39.073 -1.506 RESID 34 (N): H 8.282 8.282 8.695 -0.413 RESID 35 (S): N 120.866 120.866 116.245 4.621 RESID 35 (S): HA 4.292 4.292 4.638 -0.346 RESID 35 (S): C 172.214 172.214 173.562 -1.348 RESID 35 (S): CA 58.531 58.531 58.190 0.341 RESID 35 (S): CB 63.114 63.114 64.519 -1.405 RESID 35 (S): H 7.987 7.987 8.264 -0.277 RESID 36 (S): N 119.438 119.438 116.850 2.588 RESID 36 (S): HA 4.266 4.266 4.541 -0.275 RESID 36 (S): C 175.254 175.254 173.263 1.991 RESID 36 (S): CA 58.195 58.195 58.438 -0.243 RESID 36 (S): CB 63.145 63.145 62.909 0.236 RESID 36 (S): H 7.972 7.972 8.513 -0.541 RESID 37 (A): N 128.628 128.628 123.090 5.538 RESID 37 (A): HA 4.058 4.058 4.485 -0.427 RESID 37 (A): C 177.918 177.918 175.814 2.104 RESID 37 (A): CA 51.713 51.713 51.054 0.659 RESID 37 (A): CB 18.720 18.720 20.911 -2.191 RESID 37 (A): H 8.386 8.386 7.835 0.551 RESID 38 (K): N 125.515 125.515 119.929 5.586 RESID 38 (K): HA 3.812 3.812 4.439 -0.627 RESID 38 (K): C 174.854 174.854 176.150 -1.296 RESID 38 (K): CA 56.567 56.567 55.062 1.505 RESID 38 (K): CB 32.277 32.277 33.110 -0.833 RESID 38 (K): H 8.320 8.320 8.483 -0.163 RESID 39 (Y): N 124.088 124.088 126.656 -2.568 RESID 39 (Y): HA 3.555 3.555 4.303 -0.748 RESID 39 (Y): C 177.328 177.328 176.992 0.336 RESID 39 (Y): CA 59.934 59.934 59.068 0.866 RESID 39 (Y): CB 38.517 38.517 38.718 -0.201 RESID 39 (Y): H 8.248 8.248 8.685 -0.437 RESID 40 (G): N 117.795 117.795 114.472 3.323 RESID 40 (G): C 173.534 173.534 173.273 0.261 RESID 40 (G): CA 45.251 45.251 44.688 0.563 RESID 40 (G): H 8.454 8.454 8.366 0.088 RESID 41 (E): N 124.175 124.175 122.524 1.651 RESID 41 (E): HA 3.954 3.954 4.740 -0.786 RESID 41 (E): C 176.103 176.103 176.297 -0.194 RESID 41 (E): CA 56.754 56.754 55.560 1.194 RESID 41 (E): CB 30.871 30.871 31.036 -0.165 RESID 41 (E): H 7.930 7.930 7.617 0.313 RESID 42 (V): N 126.109 126.109 126.731 -0.622 RESID 42 (V): HA 3.967 3.967 4.084 -0.117 RESID 42 (V): C 177.682 177.682 176.041 1.641 RESID 42 (V): CA 63.606 63.606 63.968 -0.362 RESID 42 (V): CB 31.119 31.119 30.709 0.409 RESID 42 (V): H 8.409 8.409 8.482 -0.073 RESID 43 (V): N 123.554 123.554 123.621 -0.067 RESID 43 (V): HA 4.305 4.305 4.473 -0.168 RESID 43 (V): C 175.419 175.419 175.700 -0.281 RESID 43 (V): CA 60.217 60.217 61.374 -1.157 RESID 43 (V): CB 32.855 32.855 32.692 0.163 RESID 43 (V): H 8.738 8.738 7.940 0.798 RESID 44 (G): N 110.450 110.450 110.420 0.030 RESID 44 (G): C 171.271 171.271 172.340 -1.069 RESID 44 (G): CA 44.676 44.676 44.908 -0.232 RESID 44 (G): H 7.344 7.344 7.759 -0.415 RESID 45 (T): N 109.623 109.623 115.221 -5.598 RESID 45 (T): HA 4.912 4.912 5.112 -0.200 RESID 45 (T): C 173.039 173.039 174.204 -1.165 RESID 45 (T): CA 58.852 58.852 59.297 -0.445 RESID 45 (T): CB 72.373 72.373 72.120 0.253 RESID 45 (T): H 8.005 8.005 7.845 0.160 RESID 46 (S): N 115.547 115.547 118.563 -3.016 RESID 46 (S): HA 4.396 4.396 4.407 -0.011 RESID 46 (S): CA 54.603 54.603 59.054 -4.451 RESID 46 (S): CB 64.891 64.891 62.378 2.513 RESID 46 (S): H 8.467 8.467 8.395 0.072 RESID 47 (P): HA 4.724 4.724 4.432 0.292 RESID 47 (P): C 174.783 174.783 175.914 -1.131 RESID 47 (P): CA 63.020 63.020 62.960 0.060 RESID 47 (P): CB 35.087 35.087 32.051 3.036 RESID 48 (S): N 115.136 115.136 114.632 0.504 RESID 48 (S): HA 3.864 3.864 4.549 -0.685 RESID 48 (S): C 173.086 173.086 175.370 -2.284 RESID 48 (S): CA 56.754 56.754 57.502 -0.748 RESID 48 (S): CB 64.763 64.763 65.303 -0.540 RESID 48 (S): H 8.286 8.286 8.046 0.240 RESID 49 (G): N 112.028 112.028 113.068 -1.040 RESID 49 (G): C 173.604 173.604 173.753 -0.149 RESID 49 (G): CA 44.841 44.841 46.321 -1.480 RESID 49 (G): H 8.727 8.727 8.568 0.159 RESID 50 (Q): N 125.944 125.944 126.294 -0.350 RESID 50 (Q): HA 4.611 4.611 4.500 0.111 RESID 50 (Q): C 175.513 175.513 174.512 1.001 RESID 50 (Q): CA 55.726 55.726 55.450 0.276 RESID 50 (Q): CB 30.287 30.287 29.336 0.951 RESID 50 (Q): H 8.317 8.317 8.425 -0.108 RESID 51 (T): N 121.904 121.904 119.466 2.438 RESID 51 (T): HA 4.512 4.512 4.635 -0.123 RESID 51 (T): C 172.968 172.968 173.638 -0.670 RESID 51 (T): CA 59.747 59.747 61.337 -1.590 RESID 51 (T): CB 69.193 69.193 71.730 -2.537 RESID 51 (T): H 8.676 8.676 8.255 0.421 RESID 52 (I): N 125.386 125.386 124.285 1.101 RESID 52 (I): HA 4.245 4.245 4.464 -0.219 RESID 52 (I): CA 58.812 58.812 58.486 0.326 RESID 52 (I): CB 39.078 39.078 38.382 0.696 RESID 52 (I): H 7.932 7.932 8.652 -0.720 RESID 53 (P): HA 3.987 3.987 4.743 -0.756 RESID 53 (P): C 177.611 177.611 177.219 0.392 RESID 53 (P): CA 63.950 63.950 63.451 0.499 RESID 53 (P): CB 32.060 32.060 31.957 0.103 RESID 54 (G): N 112.497 112.497 112.043 0.454 RESID 54 (G): C 174.123 174.123 174.450 -0.327 RESID 54 (G): CA 45.366 45.366 45.091 0.275 RESID 54 (G): H 7.868 7.868 8.875 -1.007 RESID 55 (S): N 116.653 116.653 116.486 0.167 RESID 55 (S): HA 4.253 4.253 4.800 -0.547 RESID 55 (S): C 172.261 172.261 173.976 -1.715 RESID 55 (S): CA 59.467 59.467 57.224 2.244 RESID 55 (S): CB 64.049 64.049 64.949 -0.900 RESID 55 (S): H 7.412 7.412 8.233 -0.821 RESID 56 (I): N 122.704 122.704 122.836 -0.132 RESID 56 (I): HA 4.129 4.129 4.273 -0.144 RESID 56 (I): C 176.338 176.338 174.874 1.464 RESID 56 (I): CA 61.711 61.711 61.127 0.584 RESID 56 (I): CB 38.611 38.611 38.145 0.466 RESID 56 (I): H 8.139 8.139 8.261 -0.122 RESID 57 (V): N 131.677 131.677 129.058 2.619 RESID 57 (V): HA 4.396 4.396 4.302 0.094 RESID 57 (V): C 174.382 174.382 174.755 -0.373 RESID 57 (V): CA 60.963 60.963 61.616 -0.653 RESID 57 (V): CB 34.589 34.589 33.415 1.174 RESID 57 (V): H 8.851 8.851 8.627 0.224 RESID 58 (T): N 125.399 125.399 123.518 1.881 RESID 58 (T): HA 4.551 4.551 4.657 -0.106 RESID 58 (T): C 174.712 174.712 173.532 1.180 RESID 58 (T): CA 61.431 61.431 61.235 0.196 RESID 58 (T): CB 69.661 69.661 70.248 -0.586 RESID 58 (T): H 8.745 8.745 8.536 0.209 RESID 59 (I): N 132.342 132.342 127.128 5.214 RESID 59 (I): HA 3.578 3.578 4.188 -0.610 RESID 59 (I): C 173.675 173.675 174.386 -0.711 RESID 59 (I): CA 62.927 62.927 61.041 1.885 RESID 59 (I): CB 38.394 38.394 37.992 0.402 RESID 59 (I): H 9.185 9.185 8.815 0.370 RESID 60 (Q): N 127.338 127.338 125.963 1.375 RESID 60 (Q): HA 5.142 5.142 5.328 -0.186 RESID 60 (Q): C 176.008 176.008 175.222 0.786 RESID 60 (Q): CA 52.612 52.612 53.946 -1.334 RESID 60 (Q): CB 28.887 28.887 31.728 -2.841 RESID 60 (Q): H 8.290 8.290 8.848 -0.558 RESID 61 (I): N 120.103 120.103 118.006 2.097 RESID 61 (I): HA 5.045 5.045 5.209 -0.164 RESID 61 (I): C 173.392 173.392 174.385 -0.993 RESID 61 (I): CA 57.572 57.572 58.028 -0.456 RESID 61 (I): CB 41.977 41.977 41.859 0.118 RESID 61 (I): H 8.750 8.750 7.986 0.764 RESID 62 (S): N 116.310 116.310 115.923 0.387 RESID 62 (S): HA 4.438 4.438 5.357 -0.919 RESID 62 (S): C 177.140 177.140 174.650 2.490 RESID 62 (S): CA 57.035 57.035 55.986 1.049 RESID 62 (S): CB 62.830 62.830 64.299 -1.469 RESID 62 (S): H 8.343 8.343 8.177 0.166 RESID 63 (N): N 128.919 128.919 121.791 7.128 RESID 63 (N): HA 4.577 4.577 5.166 -0.589 RESID 63 (N): C 176.645 176.645 175.270 1.375 RESID 63 (N): CA 52.742 52.742 52.200 0.542 RESID 63 (N): CB 39.105 39.105 39.112 -0.007 RESID 63 (N): H 8.805 8.805 9.112 -0.307 RESID 64 (G): N 111.519 111.519 110.574 0.945 RESID 64 (G): C 173.227 173.227 174.124 -0.897 RESID 64 (G): CA 46.052 46.052 44.154 1.898 RESID 64 (G): H 8.676 8.676 8.719 -0.043 N HA C CA CB H RESID 3 (R): 4.998 0.321 1.020 -1.394 1.220 -0.441 RESID 4 (V): 7.055 -0.488 ----- 0.430 0.279 0.226 RESID 5 (P): ----- -0.342 -0.894 -0.154 -0.756 ----- RESID 6 (S): -0.029 -0.149 1.272 0.054 -0.862 -0.250 RESID 7 (V): -7.229 0.062 -1.172 -2.094 -0.392 0.133 RESID 8 (A): 2.217 -0.737 0.313 -0.267 -0.743 -0.938 RESID 9 (G): 0.941 ----- 0.055 -0.124 ----- -0.365 RESID 10 (L): 0.440 -0.395 0.410 -0.076 -0.627 -0.766 RESID 11 (D): 0.740 -0.030 -1.275 -1.879 -1.321 -0.759 RESID 12 (V): 0.490 -0.326 -0.531 0.262 -0.837 0.378 RESID 13 (D): 1.838 -0.115 1.110 0.068 -0.666 -0.460 RESID 14 (A): 5.271 -0.188 1.390 -0.329 0.183 0.793 RESID 15 (A): 3.381 -0.272 -0.976 -0.046 -0.159 0.741 RESID 16 (R): 1.174 -0.419 -0.448 0.667 -0.522 0.218 RESID 17 (Q): 0.894 -0.403 -1.383 -0.742 -0.745 -0.082 RESID 18 (R): 1.356 -0.156 0.767 -0.700 -0.707 0.164 RESID 19 (L): 0.114 -0.335 -0.393 -0.871 0.065 -0.012 RESID 20 (K): 3.552 0.168 2.335 0.062 -0.109 0.387 RESID 21 (D): 5.473 -0.255 0.510 0.755 -0.492 0.888 RESID 22 (A): 2.589 -0.136 -0.469 -0.395 -1.120 -0.493 RESID 23 (G): 2.790 ----- -0.081 -0.699 ----- 0.321 RESID 24 (F): 1.369 -0.522 0.643 2.058 -1.728 -0.538 RESID 25 (Q): 2.573 -0.308 0.278 -0.741 -0.882 -0.921 RESID 26 (V): 2.684 0.544 0.827 -0.425 1.659 0.081 RESID 27 (A): 3.344 -0.185 1.265 -0.496 -1.258 0.224 RESID 28 (D): 5.987 -0.378 -0.016 2.323 -0.067 -0.020 RESID 29 (Q): -1.043 0.146 2.317 -2.208 0.807 -0.246 RESID 30 (T): -0.089 -0.083 0.700 0.495 -0.267 -0.165 RESID 31 (N): -3.485 -0.010 0.263 -1.046 1.417 -0.230 RESID 32 (S): 3.515 -0.113 0.241 0.285 -1.341 -0.055 RESID 33 (V): 1.954 -0.071 -0.069 -1.179 0.263 -0.015 RESID 34 (N): 0.715 -0.785 0.445 0.042 -1.506 -0.413 RESID 35 (S): 4.621 -0.346 -1.348 0.341 -1.405 -0.277 RESID 36 (S): 2.588 -0.275 1.991 -0.243 0.236 -0.541 RESID 37 (A): 5.538 -0.427 2.104 0.659 -2.191 0.551 RESID 38 (K): 5.586 -0.627 -1.296 1.505 -0.833 -0.163 RESID 39 (Y): -2.568 -0.748 0.336 0.866 -0.201 -0.437 RESID 40 (G): 3.323 ----- 0.261 0.563 ----- 0.088 RESID 41 (E): 1.651 -0.786 -0.194 1.194 -0.165 0.313 RESID 42 (V): -0.622 -0.117 1.641 -0.362 0.409 -0.073 RESID 43 (V): -0.067 -0.168 -0.281 -1.157 0.163 0.798 RESID 44 (G): 0.030 ----- -1.069 -0.232 ----- -0.415 RESID 45 (T): -5.598 -0.200 -1.165 -0.445 0.253 0.160 RESID 46 (S): -3.016 -0.011 ----- -4.451 2.513 0.072 RESID 47 (P): ----- 0.292 -1.131 0.060 3.036 ----- RESID 48 (S): 0.504 -0.685 -2.284 -0.748 -0.540 0.240 RESID 49 (G): -1.040 ----- -0.149 -1.480 ----- 0.159 RESID 50 (Q): -0.350 0.111 1.001 0.276 0.951 -0.108 RESID 51 (T): 2.438 -0.123 -0.670 -1.590 -2.537 0.421 RESID 52 (I): 1.101 -0.219 ----- 0.326 0.696 -0.720 RESID 53 (P): ----- -0.756 0.392 0.499 0.103 ----- RESID 54 (G): 0.454 ----- -0.327 0.275 ----- -1.007 RESID 55 (S): 0.167 -0.547 -1.715 2.244 -0.900 -0.821 RESID 56 (I): -0.132 -0.144 1.464 0.584 0.466 -0.122 RESID 57 (V): 2.619 0.094 -0.373 -0.653 1.174 0.224 RESID 58 (T): 1.881 -0.106 1.180 0.196 -0.586 0.209 RESID 59 (I): 5.214 -0.610 -0.711 1.885 0.402 0.370 RESID 60 (Q): 1.375 -0.186 0.786 -1.334 -2.841 -0.558 RESID 61 (I): 2.097 -0.164 -0.993 -0.456 0.118 0.764 RESID 62 (S): 0.387 -0.919 2.490 1.049 -1.469 0.166 RESID 63 (N): 7.128 -0.589 1.375 0.542 -0.007 -0.307 RESID 64 (G): 0.945 ----- -0.897 1.898 ----- -0.043 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 60 Average Difference: -1.548 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 70 Average Difference: 0.197 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 60 Average Difference: -0.120 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 63 Average Difference: 0.114 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 56 Average Difference: 0.241 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 60 Average Difference: 0.052 +/- 0.462 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 114.734 2.146 RESID 2 (S): HA 4.512 4.512 4.953 -0.441 RESID 2 (S): C 173.604 173.604 173.607 -0.003 RESID 2 (S): CA 57.780 57.780 58.466 -0.686 RESID 2 (S): CB 64.797 64.797 64.073 0.724 RESID 2 (S): H 8.343 8.343 8.096 0.247 RESID 3 (R): N 125.018 125.018 123.274 1.744 RESID 3 (R): HA 4.388 4.388 4.547 -0.159 RESID 3 (R): C 176.056 176.056 174.517 1.539 RESID 3 (R): CA 55.092 55.092 56.002 -0.910 RESID 3 (R): CB 30.458 30.458 32.147 -1.689 RESID 3 (R): H 8.135 8.135 8.623 -0.488 RESID 4 (V): N 130.625 130.625 123.545 7.080 RESID 4 (V): HA 3.629 3.629 4.211 -0.582 RESID 4 (V): CA 60.217 60.217 59.309 0.909 RESID 4 (V): CB 31.698 31.698 32.017 -0.320 RESID 4 (V): H 8.329 8.329 7.977 0.352 RESID 5 (P): HA 4.167 4.167 4.571 -0.404 RESID 5 (P): C 175.420 175.420 176.117 -0.697 RESID 5 (P): CA 62.283 62.283 62.488 -0.205 RESID 5 (P): CB 31.698 31.698 32.199 -0.501 RESID 6 (S): N 117.470 117.470 118.651 -1.181 RESID 6 (S): HA 4.240 4.240 4.479 -0.239 RESID 6 (S): C 176.008 176.008 174.734 1.274 RESID 6 (S): CA 58.251 58.251 57.632 0.619 RESID 6 (S): CB 62.779 62.779 63.319 -0.540 RESID 6 (S): H 8.303 8.303 8.416 -0.113 RESID 7 (V): N 120.063 120.063 119.019 1.044 RESID 7 (V): HA 4.277 4.277 4.308 -0.031 RESID 7 (V): C 173.746 173.746 175.662 -1.916 RESID 7 (V): CA 59.059 59.059 60.945 -1.886 RESID 7 (V): CB 32.029 32.029 32.056 -0.027 RESID 7 (V): H 8.733 8.733 8.703 0.030 RESID 8 (A): N 124.872 124.872 123.368 1.504 RESID 8 (A): HA 3.591 3.591 4.428 -0.837 RESID 8 (A): C 178.648 178.648 178.615 0.033 RESID 8 (A): CA 53.025 53.025 53.187 -0.162 RESID 8 (A): CB 17.314 17.314 18.113 -0.799 RESID 8 (A): H 6.818 6.818 7.755 -0.937 RESID 9 (G): N 112.849 112.849 112.153 0.696 RESID 9 (G): C 174.194 174.194 174.275 -0.081 RESID 9 (G): CA 44.924 44.924 45.120 -0.196 RESID 9 (G): H 8.488 8.488 8.909 -0.421 RESID 10 (L): N 122.262 122.262 121.623 0.639 RESID 10 (L): HA 4.357 4.357 4.600 -0.243 RESID 10 (L): C 176.409 176.409 175.804 0.605 RESID 10 (L): CA 53.604 53.604 53.806 -0.202 RESID 10 (L): CB 42.775 42.775 42.838 -0.063 RESID 10 (L): H 7.247 7.247 7.826 -0.579 RESID 11 (D): N 118.831 118.831 119.033 -0.202 RESID 11 (D): HA 4.743 4.743 4.743 0.000 RESID 11 (D): C 176.857 176.857 178.150 -1.293 RESID 11 (D): CA 52.446 52.446 54.071 -1.625 RESID 11 (D): CB 41.369 41.369 42.827 -1.458 RESID 11 (D): H 7.615 7.615 8.259 -0.644 RESID 12 (V): N 122.055 122.055 123.127 -1.072 RESID 12 (V): HA 3.233 3.233 3.580 -0.347 RESID 12 (V): C 177.022 177.022 177.712 -0.690 RESID 12 (V): CA 67.280 67.280 67.304 -0.024 RESID 12 (V): CB 31.119 31.119 31.748 -0.629 RESID 12 (V): H 8.422 8.422 8.033 0.389 RESID 13 (D): N 121.428 121.428 119.622 1.806 RESID 13 (D): HA 4.201 4.201 4.322 -0.121 RESID 13 (D): C 179.002 179.002 178.045 0.957 RESID 13 (D): CA 57.970 57.970 57.819 0.152 RESID 13 (D): CB 39.634 39.634 40.551 -0.917 RESID 13 (D): H 8.085 8.085 8.169 -0.084 RESID 14 (A): N 126.571 126.571 121.226 5.345 RESID 14 (A): HA 4.058 4.058 4.250 -0.192 RESID 14 (A): C 180.675 180.675 179.298 1.377 RESID 14 (A): CA 54.265 54.265 54.601 -0.336 RESID 14 (A): CB 18.472 18.472 18.303 0.169 RESID 14 (A): H 8.043 8.043 7.219 0.824 RESID 15 (A): N 124.633 124.633 121.273 3.360 RESID 15 (A): HA 3.747 3.747 4.026 -0.279 RESID 15 (A): C 178.507 178.507 179.471 -0.964 RESID 15 (A): CA 54.790 54.790 54.809 -0.018 RESID 15 (A): CB 17.976 17.976 18.149 -0.173 RESID 15 (A): H 8.580 8.580 7.986 0.594 RESID 16 (R): N 119.849 119.849 118.580 1.269 RESID 16 (R): HA 3.627 3.627 4.047 -0.420 RESID 16 (R): C 177.918 177.918 178.398 -0.480 RESID 16 (R): CA 60.134 60.134 59.446 0.688 RESID 16 (R): CB 29.714 29.714 30.277 -0.563 RESID 16 (R): H 8.538 8.538 8.372 0.166 RESID 17 (Q): N 119.457 119.457 118.307 1.150 RESID 17 (Q): HA 3.698 3.698 4.093 -0.395 RESID 17 (Q): C 177.352 177.352 178.440 -1.088 RESID 17 (Q): CA 58.233 58.233 59.194 -0.961 RESID 17 (Q): CB 27.813 27.813 28.552 -0.739 RESID 17 (Q): H 7.522 7.522 7.618 -0.096 RESID 18 (R): N 120.878 120.878 120.844 0.034 RESID 18 (R): HA 3.941 3.941 4.090 -0.149 RESID 18 (R): C 179.662 179.662 178.942 0.720 RESID 18 (R): CA 58.344 58.344 59.190 -0.845 RESID 18 (R): CB 29.466 29.466 29.954 -0.488 RESID 18 (R): H 7.977 7.977 7.734 0.243 RESID 19 (L): N 120.628 120.628 120.241 0.387 RESID 19 (L): HA 3.786 3.786 4.066 -0.280 RESID 19 (L): C 178.578 178.578 179.026 -0.448 RESID 19 (L): CA 57.985 57.985 58.700 -0.715 RESID 19 (L): CB 41.865 41.865 41.809 0.056 RESID 19 (L): H 7.829 7.829 7.748 0.081 RESID 20 (K): N 123.180 123.180 119.543 3.637 RESID 20 (K): HA 4.357 4.357 4.209 0.148 RESID 20 (K): C 181.925 181.925 179.718 2.207 RESID 20 (K): CA 59.467 59.467 59.472 -0.005 RESID 20 (K): CB 31.946 31.946 32.135 -0.189 RESID 20 (K): H 8.064 8.064 7.715 0.349 RESID 21 (D): N 124.388 124.388 119.889 4.499 RESID 21 (D): HA 4.266 4.266 4.519 -0.253 RESID 21 (D): C 177.281 177.281 176.857 0.424 RESID 21 (D): CA 56.941 56.941 56.590 0.351 RESID 21 (D): CB 40.294 40.294 41.051 -0.757 RESID 21 (D): H 8.756 8.756 7.900 0.856 RESID 22 (A): N 121.900 121.900 119.643 2.257 RESID 22 (A): HA 4.370 4.370 4.539 -0.169 RESID 22 (A): C 176.480 176.480 177.335 -0.855 RESID 22 (A): CA 51.289 51.289 51.936 -0.647 RESID 22 (A): CB 18.802 18.802 19.163 -0.361 RESID 22 (A): H 7.142 7.142 7.581 -0.439 RESID 23 (G): N 108.215 108.215 106.317 1.898 RESID 23 (G): C 174.288 174.288 174.188 0.100 RESID 23 (G): CA 44.676 44.676 45.161 -0.485 RESID 23 (G): H 7.823 7.823 7.551 0.272 RESID 24 (F): N 120.200 120.200 118.764 1.436 RESID 24 (F): HA 4.214 4.214 4.709 -0.495 RESID 24 (F): C 175.608 175.608 174.988 0.620 RESID 24 (F): CA 58.729 58.729 56.744 1.985 RESID 24 (F): CB 38.972 38.972 40.747 -1.775 RESID 24 (F): H 7.576 7.576 8.107 -0.531 RESID 25 (Q): N 121.644 121.644 118.712 2.932 RESID 25 (Q): HA 4.336 4.336 4.654 -0.318 RESID 25 (Q): C 175.019 175.019 174.737 0.282 RESID 25 (Q): CA 54.510 54.510 54.984 -0.474 RESID 25 (Q): CB 31.222 31.222 32.031 -0.809 RESID 25 (Q): H 7.813 7.813 8.700 -0.887 RESID 26 (V): N 124.721 124.721 122.742 1.979 RESID 26 (V): HA 4.824 4.824 4.241 0.583 RESID 26 (V): C 176.574 176.574 175.402 1.172 RESID 26 (V): CA 60.217 60.217 61.540 -1.323 RESID 26 (V): CB 33.186 33.186 31.961 1.225 RESID 26 (V): H 8.580 8.580 8.519 0.061 RESID 27 (A): N 134.373 134.373 130.933 3.440 RESID 27 (A): HA 4.045 4.045 4.235 -0.190 RESID 27 (A): C 178.342 178.342 177.001 1.341 RESID 27 (A): CA 52.116 52.116 53.022 -0.905 RESID 27 (A): CB 18.472 18.472 19.807 -1.335 RESID 27 (A): H 8.379 8.379 7.819 0.560 RESID 28 (D): N 124.562 124.562 119.908 4.654 RESID 28 (D): HA 4.188 4.188 4.599 -0.411 RESID 28 (D): C 176.668 176.668 176.330 0.338 RESID 28 (D): CA 57.596 57.596 55.324 2.272 RESID 28 (D): CB 41.229 41.229 41.257 -0.028 RESID 28 (D): H 8.614 8.614 8.594 0.020 RESID 29 (Q): N 118.753 118.753 119.732 -0.979 RESID 29 (Q): HA 4.486 4.486 4.400 0.086 RESID 29 (Q): C 177.261 177.261 174.816 2.445 RESID 29 (Q): CA 54.265 54.265 56.139 -1.874 RESID 29 (Q): CB 30.100 30.100 29.304 0.796 RESID 29 (Q): H 7.779 7.779 8.045 -0.266 RESID 30 (T): N 116.584 116.584 116.882 -0.298 RESID 30 (T): HA 4.422 4.422 4.487 -0.065 RESID 30 (T): C 173.887 173.887 173.309 0.578 RESID 30 (T): CA 60.402 60.402 60.368 0.034 RESID 30 (T): CB 70.054 70.054 70.415 -0.361 RESID 30 (T): H 8.167 8.167 8.367 -0.200 RESID 31 (N): N 120.109 120.109 124.007 -3.898 RESID 31 (N): HA 4.941 4.941 5.005 -0.064 RESID 31 (N): C 173.981 173.981 173.791 0.190 RESID 31 (N): CA 51.206 51.206 52.377 -1.171 RESID 31 (N): CB 41.697 41.697 40.887 0.810 RESID 31 (N): H 8.284 8.284 8.473 -0.189 RESID 32 (S): N 123.634 123.634 120.000 3.634 RESID 32 (S): HA 5.032 5.032 5.298 -0.266 RESID 32 (S): C 174.099 174.099 173.960 0.139 RESID 32 (S): CA 57.596 57.596 57.174 0.422 RESID 32 (S): CB 63.862 63.862 65.049 -1.187 RESID 32 (S): H 8.479 8.479 8.517 -0.038 RESID 33 (V): N 121.104 121.104 119.444 1.660 RESID 33 (V): HA 4.474 4.474 4.552 -0.078 RESID 33 (V): C 174.406 174.406 174.897 -0.491 RESID 33 (V): CA 58.438 58.438 59.840 -1.401 RESID 33 (V): CB 35.170 35.170 35.115 0.055 RESID 33 (V): H 8.730 8.730 8.551 0.179 RESID 34 (N): N 123.720 123.720 123.155 0.565 RESID 34 (N): HA 4.843 4.843 5.529 -0.686 RESID 34 (N): C 175.443 175.443 175.003 0.440 RESID 34 (N): CA 53.438 53.438 53.648 -0.210 RESID 34 (N): CB 37.567 37.567 39.283 -1.716 RESID 34 (N): H 8.282 8.282 8.715 -0.433 RESID 35 (S): N 120.866 120.866 116.058 4.808 RESID 35 (S): HA 4.292 4.292 4.709 -0.417 RESID 35 (S): C 172.214 172.214 173.271 -1.057 RESID 35 (S): CA 58.531 58.531 57.683 0.848 RESID 35 (S): CB 63.114 63.114 64.976 -1.862 RESID 35 (S): H 7.987 7.987 8.704 -0.717 RESID 36 (S): N 119.438 119.438 115.695 3.743 RESID 36 (S): HA 4.266 4.266 4.580 -0.314 RESID 36 (S): C 175.254 175.254 173.796 1.458 RESID 36 (S): CA 58.195 58.195 58.168 0.027 RESID 36 (S): CB 63.145 63.145 63.353 -0.208 RESID 36 (S): H 7.972 7.972 8.464 -0.492 RESID 37 (A): N 128.628 128.628 124.159 4.469 RESID 37 (A): HA 4.058 4.058 4.401 -0.343 RESID 37 (A): C 177.918 177.918 176.352 1.566 RESID 37 (A): CA 51.713 51.713 50.977 0.736 RESID 37 (A): CB 18.720 18.720 20.905 -2.185 RESID 37 (A): H 8.386 8.386 7.430 0.956 RESID 38 (K): N 125.515 125.515 120.029 5.486 RESID 38 (K): HA 3.812 3.812 4.422 -0.610 RESID 38 (K): C 174.854 174.854 176.216 -1.362 RESID 38 (K): CA 56.567 56.567 55.306 1.262 RESID 38 (K): CB 32.277 32.277 33.284 -1.007 RESID 38 (K): H 8.320 8.320 8.516 -0.196 RESID 39 (Y): N 124.088 124.088 127.029 -2.941 RESID 39 (Y): HA 3.555 3.555 4.448 -0.893 RESID 39 (Y): C 177.328 177.328 176.889 0.439 RESID 39 (Y): CA 59.934 59.934 58.959 0.975 RESID 39 (Y): CB 38.517 38.517 38.628 -0.111 RESID 39 (Y): H 8.248 8.248 8.639 -0.391 RESID 40 (G): N 117.795 117.795 114.599 3.196 RESID 40 (G): C 173.534 173.534 173.126 0.408 RESID 40 (G): CA 45.251 45.251 44.727 0.524 RESID 40 (G): H 8.454 8.454 8.465 -0.011 RESID 41 (E): N 124.175 124.175 122.324 1.851 RESID 41 (E): HA 3.954 3.954 4.831 -0.877 RESID 41 (E): C 176.103 176.103 175.679 0.424 RESID 41 (E): CA 56.754 56.754 55.223 1.531 RESID 41 (E): CB 30.871 30.871 31.218 -0.346 RESID 41 (E): H 7.930 7.930 7.731 0.199 RESID 42 (V): N 126.109 126.109 127.192 -1.083 RESID 42 (V): HA 3.967 3.967 4.120 -0.153 RESID 42 (V): C 177.682 177.682 176.267 1.415 RESID 42 (V): CA 63.606 63.606 63.111 0.495 RESID 42 (V): CB 31.119 31.119 30.445 0.674 RESID 42 (V): H 8.409 8.409 8.322 0.087 RESID 43 (V): N 123.554 123.554 122.689 0.865 RESID 43 (V): HA 4.305 4.305 4.619 -0.314 RESID 43 (V): C 175.419 175.419 176.029 -0.610 RESID 43 (V): CA 60.217 60.217 61.608 -1.391 RESID 43 (V): CB 32.855 32.855 32.956 -0.101 RESID 43 (V): H 8.738 8.738 7.802 0.936 RESID 44 (G): N 110.450 110.450 110.494 -0.044 RESID 44 (G): C 171.271 171.271 172.516 -1.245 RESID 44 (G): CA 44.676 44.676 44.779 -0.103 RESID 44 (G): H 7.344 7.344 7.680 -0.336 RESID 45 (T): N 109.623 109.623 115.946 -6.323 RESID 45 (T): HA 4.912 4.912 5.182 -0.270 RESID 45 (T): C 173.039 173.039 174.183 -1.144 RESID 45 (T): CA 58.852 58.852 59.232 -0.380 RESID 45 (T): CB 72.373 72.373 71.555 0.819 RESID 45 (T): H 8.005 8.005 7.982 0.023 RESID 46 (S): N 115.547 115.547 117.359 -1.812 RESID 46 (S): HA 4.396 4.396 4.502 -0.106 RESID 46 (S): CA 54.603 54.603 61.080 -6.477 RESID 46 (S): CB 64.891 64.891 62.012 2.879 RESID 46 (S): H 8.467 8.467 8.400 0.067 RESID 47 (P): HA 4.724 4.724 4.403 0.321 RESID 47 (P): C 174.783 174.783 175.691 -0.908 RESID 47 (P): CA 63.020 63.020 62.933 0.087 RESID 47 (P): CB 35.087 35.087 31.959 3.128 RESID 48 (S): N 115.136 115.136 116.133 -0.997 RESID 48 (S): HA 3.864 3.864 4.566 -0.702 RESID 48 (S): C 173.086 173.086 174.993 -1.907 RESID 48 (S): CA 56.754 56.754 57.170 -0.416 RESID 48 (S): CB 64.763 64.763 65.175 -0.412 RESID 48 (S): H 8.286 8.286 8.127 0.159 RESID 49 (G): N 112.028 112.028 113.146 -1.118 RESID 49 (G): C 173.604 173.604 173.688 -0.084 RESID 49 (G): CA 44.841 44.841 46.513 -1.672 RESID 49 (G): H 8.727 8.727 8.666 0.061 RESID 50 (Q): N 125.944 125.944 125.693 0.251 RESID 50 (Q): HA 4.611 4.611 4.515 0.096 RESID 50 (Q): C 175.513 175.513 174.940 0.573 RESID 50 (Q): CA 55.726 55.726 55.102 0.624 RESID 50 (Q): CB 30.287 30.287 28.821 1.466 RESID 50 (Q): H 8.317 8.317 8.226 0.091 RESID 51 (T): N 121.904 121.904 117.494 4.410 RESID 51 (T): HA 4.512 4.512 4.604 -0.092 RESID 51 (T): C 172.968 172.968 173.792 -0.824 RESID 51 (T): CA 59.747 59.747 60.833 -1.086 RESID 51 (T): CB 69.193 69.193 71.323 -2.130 RESID 51 (T): H 8.676 8.676 8.244 0.432 RESID 52 (I): N 125.386 125.386 126.109 -0.723 RESID 52 (I): HA 4.245 4.245 4.480 -0.235 RESID 52 (I): CA 58.812 58.812 58.748 0.064 RESID 52 (I): CB 39.078 39.078 38.442 0.636 RESID 52 (I): H 7.932 7.932 8.628 -0.696 RESID 53 (P): HA 3.987 3.987 4.735 -0.748 RESID 53 (P): C 177.611 177.611 177.213 0.398 RESID 53 (P): CA 63.950 63.950 63.339 0.611 RESID 53 (P): CB 32.060 32.060 32.085 -0.025 RESID 54 (G): N 112.497 112.497 112.239 0.258 RESID 54 (G): C 174.123 174.123 174.432 -0.309 RESID 54 (G): CA 45.366 45.366 45.088 0.278 RESID 54 (G): H 7.868 7.868 8.903 -1.035 RESID 55 (S): N 116.653 116.653 116.681 -0.028 RESID 55 (S): HA 4.253 4.253 4.779 -0.526 RESID 55 (S): C 172.261 172.261 173.772 -1.511 RESID 55 (S): CA 59.467 59.467 57.333 2.134 RESID 55 (S): CB 64.049 64.049 64.864 -0.815 RESID 55 (S): H 7.412 7.412 8.153 -0.741 RESID 56 (I): N 122.704 122.704 123.127 -0.423 RESID 56 (I): HA 4.129 4.129 4.262 -0.133 RESID 56 (I): C 176.338 176.338 174.614 1.724 RESID 56 (I): CA 61.711 61.711 61.175 0.536 RESID 56 (I): CB 38.611 38.611 38.365 0.246 RESID 56 (I): H 8.139 8.139 8.207 -0.068 RESID 57 (V): N 131.677 131.677 129.444 2.233 RESID 57 (V): HA 4.396 4.396 4.297 0.099 RESID 57 (V): C 174.382 174.382 174.755 -0.373 RESID 57 (V): CA 60.963 60.963 60.780 0.183 RESID 57 (V): CB 34.589 34.589 32.874 1.715 RESID 57 (V): H 8.851 8.851 8.608 0.243 RESID 58 (T): N 125.399 125.399 123.845 1.554 RESID 58 (T): HA 4.551 4.551 4.598 -0.047 RESID 58 (T): C 174.712 174.712 173.564 1.148 RESID 58 (T): CA 61.431 61.431 61.369 0.062 RESID 58 (T): CB 69.661 69.661 70.134 -0.473 RESID 58 (T): H 8.745 8.745 8.518 0.227 RESID 59 (I): N 132.342 132.342 127.246 5.096 RESID 59 (I): HA 3.578 3.578 4.188 -0.610 RESID 59 (I): C 173.675 173.675 174.298 -0.623 RESID 59 (I): CA 62.927 62.927 60.983 1.944 RESID 59 (I): CB 38.394 38.394 38.136 0.258 RESID 59 (I): H 9.185 9.185 8.775 0.410 RESID 60 (Q): N 127.338 127.338 125.266 2.072 RESID 60 (Q): HA 5.142 5.142 5.226 -0.084 RESID 60 (Q): C 176.008 176.008 175.076 0.932 RESID 60 (Q): CA 52.612 52.612 53.914 -1.302 RESID 60 (Q): CB 28.887 28.887 32.134 -3.247 RESID 60 (Q): H 8.290 8.290 8.840 -0.550 RESID 61 (I): N 120.103 120.103 118.419 1.684 RESID 61 (I): HA 5.045 5.045 5.097 -0.052 RESID 61 (I): C 173.392 173.392 174.001 -0.609 RESID 61 (I): CA 57.572 57.572 58.100 -0.528 RESID 61 (I): CB 41.977 41.977 42.320 -0.343 RESID 61 (I): H 8.750 8.750 7.970 0.780 RESID 62 (S): N 116.310 116.310 116.507 -0.197 RESID 62 (S): HA 4.438 4.438 5.247 -0.809 RESID 62 (S): C 177.140 177.140 174.219 2.921 RESID 62 (S): CA 57.035 57.035 56.737 0.298 RESID 62 (S): CB 62.830 62.830 64.379 -1.550 RESID 62 (S): H 8.343 8.343 8.152 0.191 RESID 63 (N): N 128.919 128.919 123.123 5.796 RESID 63 (N): HA 4.577 4.577 5.006 -0.429 RESID 63 (N): C 176.645 176.645 174.112 2.533 RESID 63 (N): CA 52.742 52.742 52.447 0.295 RESID 63 (N): CB 39.105 39.105 40.880 -1.775 RESID 63 (N): H 8.805 8.805 9.074 -0.269 RESID 64 (G): N 111.519 111.519 112.687 -1.168 RESID 64 (G): C 173.227 173.227 174.137 -0.910 RESID 64 (G): CA 46.052 46.052 44.317 1.735 RESID 64 (G): H 8.676 8.676 8.533 0.143 N HA C CA CB H RESID 3 (R): 1.744 -0.159 1.539 -0.910 -1.689 -0.488 RESID 4 (V): 7.080 -0.582 ----- 0.909 -0.320 0.352 RESID 5 (P): ----- -0.404 -0.697 -0.205 -0.501 ----- RESID 6 (S): -1.181 -0.239 1.274 0.619 -0.540 -0.113 RESID 7 (V): 1.044 -0.031 -1.916 -1.886 -0.027 0.030 RESID 8 (A): 1.504 -0.837 0.033 -0.162 -0.799 -0.937 RESID 9 (G): 0.696 ----- -0.081 -0.196 ----- -0.421 RESID 10 (L): 0.639 -0.243 0.605 -0.202 -0.063 -0.579 RESID 11 (D): -0.202 0.000 -1.293 -1.625 -1.458 -0.644 RESID 12 (V): -1.072 -0.347 -0.690 -0.024 -0.629 0.389 RESID 13 (D): 1.806 -0.121 0.957 0.152 -0.917 -0.084 RESID 14 (A): 5.345 -0.192 1.377 -0.336 0.169 0.824 RESID 15 (A): 3.360 -0.279 -0.964 -0.018 -0.173 0.594 RESID 16 (R): 1.269 -0.420 -0.480 0.688 -0.563 0.166 RESID 17 (Q): 1.150 -0.395 -1.088 -0.961 -0.739 -0.096 RESID 18 (R): 0.034 -0.149 0.720 -0.845 -0.488 0.243 RESID 19 (L): 0.387 -0.280 -0.448 -0.715 0.056 0.081 RESID 20 (K): 3.637 0.148 2.207 -0.005 -0.189 0.349 RESID 21 (D): 4.499 -0.253 0.424 0.351 -0.757 0.856 RESID 22 (A): 2.257 -0.169 -0.855 -0.647 -0.361 -0.439 RESID 23 (G): 1.898 ----- 0.100 -0.485 ----- 0.272 RESID 24 (F): 1.436 -0.495 0.620 1.985 -1.775 -0.531 RESID 25 (Q): 2.932 -0.318 0.282 -0.474 -0.809 -0.887 RESID 26 (V): 1.979 0.583 1.172 -1.323 1.225 0.061 RESID 27 (A): 3.440 -0.190 1.341 -0.905 -1.335 0.560 RESID 28 (D): 4.654 -0.411 0.338 2.272 -0.028 0.020 RESID 29 (Q): -0.979 0.086 2.445 -1.874 0.796 -0.266 RESID 30 (T): -0.298 -0.065 0.578 0.034 -0.361 -0.200 RESID 31 (N): -3.898 -0.064 0.190 -1.171 0.810 -0.189 RESID 32 (S): 3.634 -0.266 0.139 0.422 -1.187 -0.038 RESID 33 (V): 1.660 -0.078 -0.491 -1.401 0.055 0.179 RESID 34 (N): 0.565 -0.686 0.440 -0.210 -1.716 -0.433 RESID 35 (S): 4.808 -0.417 -1.057 0.848 -1.862 -0.717 RESID 36 (S): 3.743 -0.314 1.458 0.027 -0.208 -0.492 RESID 37 (A): 4.469 -0.343 1.566 0.736 -2.185 0.956 RESID 38 (K): 5.486 -0.610 -1.362 1.262 -1.007 -0.196 RESID 39 (Y): -2.941 -0.893 0.439 0.975 -0.111 -0.391 RESID 40 (G): 3.196 ----- 0.408 0.524 ----- -0.011 RESID 41 (E): 1.851 -0.877 0.424 1.531 -0.346 0.199 RESID 42 (V): -1.083 -0.153 1.415 0.495 0.674 0.087 RESID 43 (V): 0.865 -0.314 -0.610 -1.391 -0.101 0.936 RESID 44 (G): -0.044 ----- -1.245 -0.103 ----- -0.336 RESID 45 (T): -6.323 -0.270 -1.144 -0.380 0.819 0.023 RESID 46 (S): -1.812 -0.106 ----- -6.477 2.879 0.067 RESID 47 (P): ----- 0.321 -0.908 0.087 3.128 ----- RESID 48 (S): -0.997 -0.702 -1.907 -0.416 -0.412 0.159 RESID 49 (G): -1.118 ----- -0.084 -1.672 ----- 0.061 RESID 50 (Q): 0.251 0.096 0.573 0.624 1.466 0.091 RESID 51 (T): 4.410 -0.092 -0.824 -1.086 -2.130 0.432 RESID 52 (I): -0.723 -0.235 ----- 0.064 0.636 -0.696 RESID 53 (P): ----- -0.748 0.398 0.611 -0.025 ----- RESID 54 (G): 0.258 ----- -0.309 0.278 ----- -1.035 RESID 55 (S): -0.028 -0.526 -1.511 2.134 -0.815 -0.741 RESID 56 (I): -0.423 -0.133 1.724 0.536 0.246 -0.068 RESID 57 (V): 2.233 0.099 -0.373 0.183 1.715 0.243 RESID 58 (T): 1.554 -0.047 1.148 0.062 -0.473 0.227 RESID 59 (I): 5.096 -0.610 -0.623 1.944 0.258 0.410 RESID 60 (Q): 2.072 -0.084 0.932 -1.302 -3.247 -0.550 RESID 61 (I): 1.684 -0.052 -0.609 -0.528 -0.343 0.780 RESID 62 (S): -0.197 -0.809 2.921 0.298 -1.550 0.191 RESID 63 (N): 5.796 -0.429 2.533 0.295 -1.775 -0.269 RESID 64 (G): -1.168 ----- -0.910 1.735 ----- 0.143 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 60 Average Difference: -1.401 +/- 2.499 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 70 Average Difference: 0.216 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 60 Average Difference: -0.171 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 63 Average Difference: 0.126 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 56 Average Difference: 0.328 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 60 Average Difference: 0.027 +/- 0.468 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 115.946 0.934 RESID 2 (S): HA 4.512 4.512 5.013 -0.501 RESID 2 (S): C 173.604 173.604 173.488 0.116 RESID 2 (S): CA 57.780 57.780 57.928 -0.148 RESID 2 (S): CB 64.797 64.797 65.165 -0.368 RESID 2 (S): H 8.343 8.343 8.093 0.250 RESID 3 (R): N 125.018 125.018 120.370 4.648 RESID 3 (R): HA 4.388 4.388 4.120 0.268 RESID 3 (R): C 176.056 176.056 174.917 1.139 RESID 3 (R): CA 55.092 55.092 56.688 -1.596 RESID 3 (R): CB 30.458 30.458 29.333 1.125 RESID 3 (R): H 8.135 8.135 8.471 -0.336 RESID 4 (V): N 130.625 130.625 122.922 7.703 RESID 4 (V): HA 3.629 3.629 4.143 -0.514 RESID 4 (V): CA 60.217 60.217 60.382 -0.165 RESID 4 (V): CB 31.698 31.698 32.239 -0.541 RESID 4 (V): H 8.329 8.329 7.958 0.371 RESID 5 (P): HA 4.167 4.167 4.528 -0.361 RESID 5 (P): C 175.420 175.420 175.968 -0.548 RESID 5 (P): CA 62.283 62.283 62.472 -0.189 RESID 5 (P): CB 31.698 31.698 32.553 -0.855 RESID 6 (S): N 117.470 117.470 116.737 0.733 RESID 6 (S): HA 4.240 4.240 4.463 -0.223 RESID 6 (S): C 176.008 176.008 175.175 0.833 RESID 6 (S): CA 58.251 58.251 57.493 0.758 RESID 6 (S): CB 62.779 62.779 63.143 -0.364 RESID 6 (S): H 8.303 8.303 8.408 -0.105 RESID 7 (V): N 120.063 120.063 122.255 -2.192 RESID 7 (V): HA 4.277 4.277 4.486 -0.209 RESID 7 (V): C 173.746 173.746 175.231 -1.485 RESID 7 (V): CA 59.059 59.059 60.520 -1.461 RESID 7 (V): CB 32.029 32.029 32.350 -0.321 RESID 7 (V): H 8.733 8.733 8.527 0.206 RESID 8 (A): N 124.872 124.872 123.804 1.068 RESID 8 (A): HA 3.591 3.591 4.271 -0.680 RESID 8 (A): C 178.648 178.648 178.087 0.561 RESID 8 (A): CA 53.025 53.025 53.250 -0.225 RESID 8 (A): CB 17.314 17.314 18.624 -1.310 RESID 8 (A): H 6.818 6.818 7.424 -0.606 RESID 9 (G): N 112.849 112.849 112.366 0.483 RESID 9 (G): C 174.194 174.194 174.417 -0.223 RESID 9 (G): CA 44.924 44.924 45.029 -0.105 RESID 9 (G): H 8.488 8.488 8.921 -0.433 RESID 10 (L): N 122.262 122.262 121.844 0.418 RESID 10 (L): HA 4.357 4.357 4.642 -0.285 RESID 10 (L): C 176.409 176.409 175.801 0.608 RESID 10 (L): CA 53.604 53.604 53.357 0.247 RESID 10 (L): CB 42.775 42.775 43.303 -0.528 RESID 10 (L): H 7.247 7.247 7.685 -0.438 RESID 11 (D): N 118.831 118.831 118.051 0.780 RESID 11 (D): HA 4.743 4.743 4.733 0.010 RESID 11 (D): C 176.857 176.857 178.081 -1.224 RESID 11 (D): CA 52.446 52.446 54.398 -1.952 RESID 11 (D): CB 41.369 41.369 42.955 -1.586 RESID 11 (D): H 7.615 7.615 8.371 -0.756 RESID 12 (V): N 122.055 122.055 121.317 0.738 RESID 12 (V): HA 3.233 3.233 3.677 -0.444 RESID 12 (V): C 177.022 177.022 177.600 -0.578 RESID 12 (V): CA 67.280 67.280 66.945 0.335 RESID 12 (V): CB 31.119 31.119 31.687 -0.568 RESID 12 (V): H 8.422 8.422 8.057 0.365 RESID 13 (D): N 121.428 121.428 120.383 1.045 RESID 13 (D): HA 4.201 4.201 4.260 -0.059 RESID 13 (D): C 179.002 179.002 177.897 1.105 RESID 13 (D): CA 57.970 57.970 57.688 0.282 RESID 13 (D): CB 39.634 39.634 39.991 -0.357 RESID 13 (D): H 8.085 8.085 8.016 0.069 RESID 14 (A): N 126.571 126.571 120.995 5.576 RESID 14 (A): HA 4.058 4.058 4.271 -0.213 RESID 14 (A): C 180.675 180.675 179.006 1.669 RESID 14 (A): CA 54.265 54.265 54.436 -0.171 RESID 14 (A): CB 18.472 18.472 18.442 0.030 RESID 14 (A): H 8.043 8.043 7.734 0.309 RESID 15 (A): N 124.633 124.633 121.355 3.278 RESID 15 (A): HA 3.747 3.747 4.034 -0.287 RESID 15 (A): C 178.507 178.507 179.482 -0.975 RESID 15 (A): CA 54.790 54.790 54.850 -0.060 RESID 15 (A): CB 17.976 17.976 18.105 -0.129 RESID 15 (A): H 8.580 8.580 7.867 0.713 RESID 16 (R): N 119.849 119.849 118.521 1.328 RESID 16 (R): HA 3.627 3.627 4.084 -0.457 RESID 16 (R): C 177.918 177.918 178.420 -0.502 RESID 16 (R): CA 60.134 60.134 59.332 0.802 RESID 16 (R): CB 29.714 29.714 30.188 -0.474 RESID 16 (R): H 8.538 8.538 8.313 0.225 RESID 17 (Q): N 119.457 119.457 118.507 0.950 RESID 17 (Q): HA 3.698 3.698 4.101 -0.403 RESID 17 (Q): C 177.352 177.352 178.522 -1.170 RESID 17 (Q): CA 58.233 58.233 59.090 -0.857 RESID 17 (Q): CB 27.813 27.813 28.558 -0.745 RESID 17 (Q): H 7.522 7.522 7.590 -0.068 RESID 18 (R): N 120.878 120.878 120.861 0.017 RESID 18 (R): HA 3.941 3.941 4.099 -0.158 RESID 18 (R): C 179.662 179.662 178.938 0.724 RESID 18 (R): CA 58.344 58.344 58.883 -0.539 RESID 18 (R): CB 29.466 29.466 29.837 -0.371 RESID 18 (R): H 7.977 7.977 7.628 0.349 RESID 19 (L): N 120.628 120.628 120.314 0.314 RESID 19 (L): HA 3.786 3.786 4.062 -0.276 RESID 19 (L): C 178.578 178.578 179.089 -0.511 RESID 19 (L): CA 57.985 57.985 58.698 -0.713 RESID 19 (L): CB 41.865 41.865 41.781 0.084 RESID 19 (L): H 7.829 7.829 7.727 0.102 RESID 20 (K): N 123.180 123.180 119.445 3.735 RESID 20 (K): HA 4.357 4.357 4.227 0.130 RESID 20 (K): C 181.925 181.925 179.742 2.183 RESID 20 (K): CA 59.467 59.467 59.425 0.042 RESID 20 (K): CB 31.946 31.946 32.124 -0.178 RESID 20 (K): H 8.064 8.064 7.692 0.372 RESID 21 (D): N 124.388 124.388 119.875 4.513 RESID 21 (D): HA 4.266 4.266 4.524 -0.258 RESID 21 (D): C 177.281 177.281 176.842 0.439 RESID 21 (D): CA 56.941 56.941 56.580 0.361 RESID 21 (D): CB 40.294 40.294 41.031 -0.737 RESID 21 (D): H 8.756 8.756 7.894 0.862 RESID 22 (A): N 121.900 121.900 118.886 3.014 RESID 22 (A): HA 4.370 4.370 4.658 -0.288 RESID 22 (A): C 176.480 176.480 177.067 -0.587 RESID 22 (A): CA 51.289 51.289 51.530 -0.241 RESID 22 (A): CB 18.802 18.802 19.359 -0.557 RESID 22 (A): H 7.142 7.142 7.574 -0.431 RESID 23 (G): N 108.215 108.215 106.115 2.100 RESID 23 (G): C 174.288 174.288 174.422 -0.134 RESID 23 (G): CA 44.676 44.676 45.216 -0.540 RESID 23 (G): H 7.823 7.823 7.531 0.292 RESID 24 (F): N 120.200 120.200 118.828 1.372 RESID 24 (F): HA 4.214 4.214 4.679 -0.465 RESID 24 (F): C 175.608 175.608 174.744 0.864 RESID 24 (F): CA 58.729 58.729 57.309 1.420 RESID 24 (F): CB 38.972 38.972 40.383 -1.411 RESID 24 (F): H 7.576 7.576 8.125 -0.549 RESID 25 (Q): N 121.644 121.644 119.002 2.642 RESID 25 (Q): HA 4.336 4.336 4.694 -0.358 RESID 25 (Q): C 175.019 175.019 174.582 0.437 RESID 25 (Q): CA 54.510 54.510 55.028 -0.518 RESID 25 (Q): CB 31.222 31.222 31.797 -0.575 RESID 25 (Q): H 7.813 7.813 8.700 -0.887 RESID 26 (V): N 124.721 124.721 121.386 3.335 RESID 26 (V): HA 4.824 4.824 4.190 0.634 RESID 26 (V): C 176.574 176.574 174.856 1.718 RESID 26 (V): CA 60.217 60.217 60.501 -0.284 RESID 26 (V): CB 33.186 33.186 33.131 0.055 RESID 26 (V): H 8.580 8.580 8.400 0.180 RESID 27 (A): N 134.373 134.373 130.299 4.074 RESID 27 (A): HA 4.045 4.045 4.541 -0.496 RESID 27 (A): C 178.342 178.342 176.767 1.575 RESID 27 (A): CA 52.116 52.116 51.827 0.289 RESID 27 (A): CB 18.472 18.472 19.990 -1.518 RESID 27 (A): H 8.379 8.379 8.173 0.206 RESID 28 (D): N 124.562 124.562 119.464 5.098 RESID 28 (D): HA 4.188 4.188 4.610 -0.422 RESID 28 (D): C 176.668 176.668 176.158 0.510 RESID 28 (D): CA 57.596 57.596 55.632 1.964 RESID 28 (D): CB 41.229 41.229 41.315 -0.086 RESID 28 (D): H 8.614 8.614 8.607 0.007 RESID 29 (Q): N 118.753 118.753 119.766 -1.013 RESID 29 (Q): HA 4.486 4.486 4.380 0.106 RESID 29 (Q): C 177.261 177.261 174.659 2.602 RESID 29 (Q): CA 54.265 54.265 55.822 -1.557 RESID 29 (Q): CB 30.100 30.100 29.123 0.977 RESID 29 (Q): H 7.779 7.779 8.056 -0.277 RESID 30 (T): N 116.584 116.584 115.816 0.768 RESID 30 (T): HA 4.422 4.422 4.591 -0.169 RESID 30 (T): C 173.887 173.887 173.458 0.429 RESID 30 (T): CA 60.402 60.402 60.294 0.108 RESID 30 (T): CB 70.054 70.054 71.020 -0.966 RESID 30 (T): H 8.167 8.167 8.326 -0.159 RESID 31 (N): N 120.109 120.109 121.146 -1.037 RESID 31 (N): HA 4.941 4.941 5.008 -0.067 RESID 31 (N): C 173.981 173.981 173.697 0.284 RESID 31 (N): CA 51.206 51.206 52.379 -1.173 RESID 31 (N): CB 41.697 41.697 41.009 0.688 RESID 31 (N): H 8.284 8.284 8.434 -0.150 RESID 32 (S): N 123.634 123.634 119.448 4.186 RESID 32 (S): HA 5.032 5.032 5.175 -0.143 RESID 32 (S): C 174.099 174.099 173.690 0.409 RESID 32 (S): CA 57.596 57.596 57.018 0.578 RESID 32 (S): CB 63.862 63.862 65.141 -1.279 RESID 32 (S): H 8.479 8.479 8.524 -0.045 RESID 33 (V): N 121.104 121.104 119.554 1.550 RESID 33 (V): HA 4.474 4.474 4.489 -0.015 RESID 33 (V): C 174.406 174.406 174.611 -0.205 RESID 33 (V): CA 58.438 58.438 59.086 -0.648 RESID 33 (V): CB 35.170 35.170 34.810 0.360 RESID 33 (V): H 8.730 8.730 8.717 0.013 RESID 34 (N): N 123.720 123.720 123.478 0.242 RESID 34 (N): HA 4.843 4.843 5.486 -0.643 RESID 34 (N): C 175.443 175.443 175.073 0.370 RESID 34 (N): CA 53.438 53.438 53.190 0.248 RESID 34 (N): CB 37.567 37.567 38.924 -1.357 RESID 34 (N): H 8.282 8.282 8.681 -0.399 RESID 35 (S): N 120.866 120.866 116.909 3.957 RESID 35 (S): HA 4.292 4.292 4.671 -0.379 RESID 35 (S): C 172.214 172.214 173.514 -1.300 RESID 35 (S): CA 58.531 58.531 58.125 0.406 RESID 35 (S): CB 63.114 63.114 64.619 -1.505 RESID 35 (S): H 7.987 7.987 8.164 -0.177 RESID 36 (S): N 119.438 119.438 115.600 3.838 RESID 36 (S): HA 4.266 4.266 4.500 -0.234 RESID 36 (S): C 175.254 175.254 173.396 1.858 RESID 36 (S): CA 58.195 58.195 58.282 -0.087 RESID 36 (S): CB 63.145 63.145 62.800 0.345 RESID 36 (S): H 7.972 7.972 8.547 -0.575 RESID 37 (A): N 128.628 128.628 123.151 5.477 RESID 37 (A): HA 4.058 4.058 4.472 -0.414 RESID 37 (A): C 177.918 177.918 175.469 2.449 RESID 37 (A): CA 51.713 51.713 50.645 1.068 RESID 37 (A): CB 18.720 18.720 21.517 -2.797 RESID 37 (A): H 8.386 8.386 7.648 0.738 RESID 38 (K): N 125.515 125.515 120.427 5.088 RESID 38 (K): HA 3.812 3.812 4.461 -0.649 RESID 38 (K): C 174.854 174.854 176.197 -1.343 RESID 38 (K): CA 56.567 56.567 55.669 0.898 RESID 38 (K): CB 32.277 32.277 33.270 -0.993 RESID 38 (K): H 8.320 8.320 8.629 -0.309 RESID 39 (Y): N 124.088 124.088 126.911 -2.823 RESID 39 (Y): HA 3.555 3.555 4.332 -0.777 RESID 39 (Y): C 177.328 177.328 176.907 0.421 RESID 39 (Y): CA 59.934 59.934 58.885 1.050 RESID 39 (Y): CB 38.517 38.517 38.704 -0.187 RESID 39 (Y): H 8.248 8.248 8.714 -0.466 RESID 40 (G): N 117.795 117.795 114.405 3.390 RESID 40 (G): C 173.534 173.534 173.145 0.389 RESID 40 (G): CA 45.251 45.251 44.728 0.523 RESID 40 (G): H 8.454 8.454 8.381 0.073 RESID 41 (E): N 124.175 124.175 121.987 2.188 RESID 41 (E): HA 3.954 3.954 4.639 -0.685 RESID 41 (E): C 176.103 176.103 175.974 0.129 RESID 41 (E): CA 56.754 56.754 55.704 1.050 RESID 41 (E): CB 30.871 30.871 31.274 -0.403 RESID 41 (E): H 7.930 7.930 7.552 0.378 RESID 42 (V): N 126.109 126.109 126.755 -0.646 RESID 42 (V): HA 3.967 3.967 3.909 0.058 RESID 42 (V): C 177.682 177.682 175.757 1.925 RESID 42 (V): CA 63.606 63.606 63.822 -0.215 RESID 42 (V): CB 31.119 31.119 31.217 -0.098 RESID 42 (V): H 8.409 8.409 8.610 -0.201 RESID 43 (V): N 123.554 123.554 123.706 -0.152 RESID 43 (V): HA 4.305 4.305 4.580 -0.275 RESID 43 (V): C 175.419 175.419 175.979 -0.560 RESID 43 (V): CA 60.217 60.217 61.630 -1.413 RESID 43 (V): CB 32.855 32.855 33.102 -0.247 RESID 43 (V): H 8.738 8.738 7.875 0.863 RESID 44 (G): N 110.450 110.450 109.946 0.504 RESID 44 (G): C 171.271 171.271 172.269 -0.998 RESID 44 (G): CA 44.676 44.676 44.728 -0.052 RESID 44 (G): H 7.344 7.344 7.790 -0.446 RESID 45 (T): N 109.623 109.623 115.338 -5.715 RESID 45 (T): HA 4.912 4.912 5.084 -0.172 RESID 45 (T): C 173.039 173.039 174.098 -1.059 RESID 45 (T): CA 58.852 58.852 59.568 -0.716 RESID 45 (T): CB 72.373 72.373 72.147 0.226 RESID 45 (T): H 8.005 8.005 7.870 0.135 RESID 46 (S): N 115.547 115.547 117.782 -2.235 RESID 46 (S): HA 4.396 4.396 4.418 -0.022 RESID 46 (S): CA 54.603 54.603 59.915 -5.312 RESID 46 (S): CB 64.891 64.891 62.279 2.612 RESID 46 (S): H 8.467 8.467 8.445 0.022 RESID 47 (P): HA 4.724 4.724 4.418 0.306 RESID 47 (P): C 174.783 174.783 175.943 -1.160 RESID 47 (P): CA 63.020 63.020 62.959 0.061 RESID 47 (P): CB 35.087 35.087 32.112 2.974 RESID 48 (S): N 115.136 115.136 116.340 -1.204 RESID 48 (S): HA 3.864 3.864 4.582 -0.718 RESID 48 (S): C 173.086 173.086 174.910 -1.824 RESID 48 (S): CA 56.754 56.754 57.088 -0.334 RESID 48 (S): CB 64.763 64.763 65.241 -0.478 RESID 48 (S): H 8.286 8.286 8.107 0.179 RESID 49 (G): N 112.028 112.028 112.921 -0.893 RESID 49 (G): C 173.604 173.604 173.829 -0.225 RESID 49 (G): CA 44.841 44.841 46.319 -1.478 RESID 49 (G): H 8.727 8.727 8.801 -0.074 RESID 50 (Q): N 125.944 125.944 126.156 -0.212 RESID 50 (Q): HA 4.611 4.611 4.480 0.131 RESID 50 (Q): C 175.513 175.513 174.883 0.630 RESID 50 (Q): CA 55.726 55.726 55.217 0.509 RESID 50 (Q): CB 30.287 30.287 28.711 1.576 RESID 50 (Q): H 8.317 8.317 8.255 0.062 RESID 51 (T): N 121.904 121.904 117.939 3.965 RESID 51 (T): HA 4.512 4.512 4.624 -0.112 RESID 51 (T): C 172.968 172.968 173.372 -0.404 RESID 51 (T): CA 59.747 59.747 61.013 -1.266 RESID 51 (T): CB 69.193 69.193 71.541 -2.348 RESID 51 (T): H 8.676 8.676 8.224 0.452 RESID 52 (I): N 125.386 125.386 125.303 0.083 RESID 52 (I): HA 4.245 4.245 4.517 -0.272 RESID 52 (I): CA 58.812 58.812 58.778 0.034 RESID 52 (I): CB 39.078 39.078 38.471 0.607 RESID 52 (I): H 7.932 7.932 8.630 -0.698 RESID 53 (P): HA 3.987 3.987 4.759 -0.772 RESID 53 (P): C 177.611 177.611 177.283 0.328 RESID 53 (P): CA 63.950 63.950 63.413 0.537 RESID 53 (P): CB 32.060 32.060 31.980 0.080 RESID 54 (G): N 112.497 112.497 111.808 0.689 RESID 54 (G): C 174.123 174.123 174.408 -0.285 RESID 54 (G): CA 45.366 45.366 45.127 0.239 RESID 54 (G): H 7.868 7.868 8.831 -0.963 RESID 55 (S): N 116.653 116.653 117.064 -0.411 RESID 55 (S): HA 4.253 4.253 4.832 -0.579 RESID 55 (S): C 172.261 172.261 173.796 -1.535 RESID 55 (S): CA 59.467 59.467 57.692 1.775 RESID 55 (S): CB 64.049 64.049 65.109 -1.060 RESID 55 (S): H 7.412 7.412 8.242 -0.830 RESID 56 (I): N 122.704 122.704 122.919 -0.215 RESID 56 (I): HA 4.129 4.129 4.290 -0.161 RESID 56 (I): C 176.338 176.338 174.889 1.449 RESID 56 (I): CA 61.711 61.711 61.046 0.665 RESID 56 (I): CB 38.611 38.611 38.642 -0.031 RESID 56 (I): H 8.139 8.139 8.309 -0.170 RESID 57 (V): N 131.677 131.677 128.831 2.846 RESID 57 (V): HA 4.396 4.396 4.283 0.113 RESID 57 (V): C 174.382 174.382 174.959 -0.577 RESID 57 (V): CA 60.963 60.963 61.688 -0.725 RESID 57 (V): CB 34.589 34.589 32.468 2.121 RESID 57 (V): H 8.851 8.851 8.664 0.187 RESID 58 (T): N 125.399 125.399 123.647 1.752 RESID 58 (T): HA 4.551 4.551 4.633 -0.082 RESID 58 (T): C 174.712 174.712 173.397 1.315 RESID 58 (T): CA 61.431 61.431 61.977 -0.546 RESID 58 (T): CB 69.661 69.661 70.322 -0.661 RESID 58 (T): H 8.745 8.745 8.506 0.239 RESID 59 (I): N 132.342 132.342 126.650 5.692 RESID 59 (I): HA 3.578 3.578 4.210 -0.632 RESID 59 (I): C 173.675 173.675 174.498 -0.823 RESID 59 (I): CA 62.927 62.927 61.062 1.865 RESID 59 (I): CB 38.394 38.394 38.532 -0.138 RESID 59 (I): H 9.185 9.185 8.812 0.373 RESID 60 (Q): N 127.338 127.338 128.131 -0.793 RESID 60 (Q): HA 5.142 5.142 5.371 -0.229 RESID 60 (Q): C 176.008 176.008 174.526 1.482 RESID 60 (Q): CA 52.612 52.612 54.025 -1.413 RESID 60 (Q): CB 28.887 28.887 32.727 -3.840 RESID 60 (Q): H 8.290 8.290 8.929 -0.639 RESID 61 (I): N 120.103 120.103 120.207 -0.104 RESID 61 (I): HA 5.045 5.045 5.181 -0.136 RESID 61 (I): C 173.392 173.392 174.324 -0.932 RESID 61 (I): CA 57.572 57.572 57.914 -0.342 RESID 61 (I): CB 41.977 41.977 41.979 -0.002 RESID 61 (I): H 8.750 8.750 7.971 0.779 RESID 62 (S): N 116.310 116.310 116.194 0.116 RESID 62 (S): HA 4.438 4.438 5.282 -0.844 RESID 62 (S): C 177.140 177.140 174.953 2.187 RESID 62 (S): CA 57.035 57.035 56.007 1.028 RESID 62 (S): CB 62.830 62.830 64.343 -1.513 RESID 62 (S): H 8.343 8.343 8.098 0.245 RESID 63 (N): N 128.919 128.919 122.390 6.529 RESID 63 (N): HA 4.577 4.577 5.125 -0.548 RESID 63 (N): C 176.645 176.645 175.005 1.640 RESID 63 (N): CA 52.742 52.742 52.520 0.222 RESID 63 (N): CB 39.105 39.105 39.024 0.081 RESID 63 (N): H 8.805 8.805 9.136 -0.331 RESID 64 (G): N 111.519 111.519 110.550 0.969 RESID 64 (G): C 173.227 173.227 174.160 -0.933 RESID 64 (G): CA 46.052 46.052 44.297 1.755 RESID 64 (G): H 8.676 8.676 8.764 -0.088 N HA C CA CB H RESID 3 (R): 4.648 0.268 1.139 -1.596 1.125 -0.336 RESID 4 (V): 7.703 -0.514 ----- -0.165 -0.541 0.371 RESID 5 (P): ----- -0.361 -0.548 -0.189 -0.855 ----- RESID 6 (S): 0.733 -0.223 0.833 0.758 -0.364 -0.105 RESID 7 (V): -2.192 -0.209 -1.485 -1.461 -0.321 0.206 RESID 8 (A): 1.068 -0.680 0.561 -0.225 -1.310 -0.606 RESID 9 (G): 0.483 ----- -0.223 -0.105 ----- -0.433 RESID 10 (L): 0.418 -0.285 0.608 0.247 -0.528 -0.438 RESID 11 (D): 0.780 0.010 -1.224 -1.952 -1.586 -0.756 RESID 12 (V): 0.738 -0.444 -0.578 0.335 -0.568 0.365 RESID 13 (D): 1.045 -0.059 1.105 0.282 -0.357 0.069 RESID 14 (A): 5.576 -0.213 1.669 -0.171 0.030 0.309 RESID 15 (A): 3.278 -0.287 -0.975 -0.060 -0.129 0.713 RESID 16 (R): 1.328 -0.457 -0.502 0.802 -0.474 0.225 RESID 17 (Q): 0.950 -0.403 -1.170 -0.857 -0.745 -0.068 RESID 18 (R): 0.017 -0.158 0.724 -0.539 -0.371 0.349 RESID 19 (L): 0.314 -0.276 -0.511 -0.713 0.084 0.102 RESID 20 (K): 3.735 0.130 2.183 0.042 -0.178 0.372 RESID 21 (D): 4.513 -0.258 0.439 0.361 -0.737 0.862 RESID 22 (A): 3.014 -0.288 -0.587 -0.241 -0.557 -0.431 RESID 23 (G): 2.100 ----- -0.134 -0.540 ----- 0.292 RESID 24 (F): 1.372 -0.465 0.864 1.420 -1.411 -0.549 RESID 25 (Q): 2.642 -0.358 0.437 -0.518 -0.575 -0.887 RESID 26 (V): 3.335 0.634 1.718 -0.284 0.055 0.180 RESID 27 (A): 4.074 -0.496 1.575 0.289 -1.518 0.206 RESID 28 (D): 5.098 -0.422 0.510 1.964 -0.086 0.007 RESID 29 (Q): -1.013 0.106 2.602 -1.557 0.977 -0.277 RESID 30 (T): 0.768 -0.169 0.429 0.108 -0.966 -0.159 RESID 31 (N): -1.037 -0.067 0.284 -1.173 0.688 -0.150 RESID 32 (S): 4.186 -0.143 0.409 0.578 -1.279 -0.045 RESID 33 (V): 1.550 -0.015 -0.205 -0.648 0.360 0.013 RESID 34 (N): 0.242 -0.643 0.370 0.248 -1.357 -0.399 RESID 35 (S): 3.957 -0.379 -1.300 0.406 -1.505 -0.177 RESID 36 (S): 3.838 -0.234 1.858 -0.087 0.345 -0.575 RESID 37 (A): 5.477 -0.414 2.449 1.068 -2.797 0.738 RESID 38 (K): 5.088 -0.649 -1.343 0.898 -0.993 -0.309 RESID 39 (Y): -2.823 -0.777 0.421 1.050 -0.187 -0.466 RESID 40 (G): 3.390 ----- 0.389 0.523 ----- 0.073 RESID 41 (E): 2.188 -0.685 0.129 1.050 -0.403 0.378 RESID 42 (V): -0.646 0.058 1.925 -0.215 -0.098 -0.201 RESID 43 (V): -0.152 -0.275 -0.560 -1.413 -0.247 0.863 RESID 44 (G): 0.504 ----- -0.998 -0.052 ----- -0.446 RESID 45 (T): -5.715 -0.172 -1.059 -0.716 0.226 0.135 RESID 46 (S): -2.235 -0.022 ----- -5.312 2.612 0.022 RESID 47 (P): ----- 0.306 -1.160 0.061 2.974 ----- RESID 48 (S): -1.204 -0.718 -1.824 -0.334 -0.478 0.179 RESID 49 (G): -0.893 ----- -0.225 -1.478 ----- -0.074 RESID 50 (Q): -0.212 0.131 0.630 0.509 1.576 0.062 RESID 51 (T): 3.965 -0.112 -0.404 -1.266 -2.348 0.452 RESID 52 (I): 0.083 -0.272 ----- 0.034 0.607 -0.698 RESID 53 (P): ----- -0.772 0.328 0.537 0.080 ----- RESID 54 (G): 0.689 ----- -0.285 0.239 ----- -0.963 RESID 55 (S): -0.411 -0.579 -1.535 1.775 -1.060 -0.830 RESID 56 (I): -0.215 -0.161 1.449 0.665 -0.031 -0.170 RESID 57 (V): 2.846 0.113 -0.577 -0.725 2.121 0.187 RESID 58 (T): 1.752 -0.082 1.315 -0.546 -0.661 0.239 RESID 59 (I): 5.692 -0.632 -0.823 1.865 -0.138 0.373 RESID 60 (Q): -0.793 -0.229 1.482 -1.413 -3.840 -0.639 RESID 61 (I): -0.104 -0.136 -0.932 -0.342 -0.002 0.779 RESID 62 (S): 0.116 -0.844 2.187 1.028 -1.513 0.245 RESID 63 (N): 6.529 -0.548 1.640 0.222 0.081 -0.331 RESID 64 (G): 0.969 ----- -0.933 1.755 ----- -0.088 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 60 Average Difference: -1.568 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 70 Average Difference: 0.211 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 60 Average Difference: -0.211 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 63 Average Difference: 0.094 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 56 Average Difference: 0.349 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 60 Average Difference: 0.033 +/- 0.438 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 117.945 -1.065 RESID 2 (S): HA 4.512 4.512 4.366 0.146 RESID 2 (S): C 173.604 173.604 174.363 -0.759 RESID 2 (S): CA 57.780 57.780 58.614 -0.834 RESID 2 (S): CB 64.797 64.797 63.618 1.179 RESID 2 (S): H 8.343 8.343 8.433 -0.090 RESID 3 (R): N 125.018 125.018 125.604 -0.586 RESID 3 (R): HA 4.388 4.388 4.406 -0.018 RESID 3 (R): C 176.056 176.056 174.374 1.682 RESID 3 (R): CA 55.092 55.092 56.142 -1.050 RESID 3 (R): CB 30.458 30.458 30.911 -0.453 RESID 3 (R): H 8.135 8.135 8.601 -0.466 RESID 4 (V): N 130.625 130.625 124.268 6.357 RESID 4 (V): HA 3.629 3.629 4.025 -0.396 RESID 4 (V): CA 60.217 60.217 59.456 0.760 RESID 4 (V): CB 31.698 31.698 32.324 -0.626 RESID 4 (V): H 8.329 8.329 8.006 0.323 RESID 5 (P): HA 4.167 4.167 4.485 -0.318 RESID 5 (P): C 175.420 175.420 175.899 -0.479 RESID 5 (P): CA 62.283 62.283 62.324 -0.041 RESID 5 (P): CB 31.698 31.698 32.163 -0.465 RESID 6 (S): N 117.470 117.470 117.077 0.393 RESID 6 (S): HA 4.240 4.240 4.449 -0.209 RESID 6 (S): C 176.008 176.008 174.859 1.149 RESID 6 (S): CA 58.251 58.251 57.926 0.325 RESID 6 (S): CB 62.779 62.779 63.428 -0.649 RESID 6 (S): H 8.303 8.303 8.375 -0.072 RESID 7 (V): N 120.063 120.063 124.949 -4.886 RESID 7 (V): HA 4.277 4.277 4.182 0.095 RESID 7 (V): C 173.746 173.746 175.519 -1.773 RESID 7 (V): CA 59.059 59.059 61.352 -2.292 RESID 7 (V): CB 32.029 32.029 32.322 -0.293 RESID 7 (V): H 8.733 8.733 8.758 -0.025 RESID 8 (A): N 124.872 124.872 123.039 1.833 RESID 8 (A): HA 3.591 3.591 4.360 -0.769 RESID 8 (A): C 178.648 178.648 178.345 0.303 RESID 8 (A): CA 53.025 53.025 53.525 -0.500 RESID 8 (A): CB 17.314 17.314 18.484 -1.170 RESID 8 (A): H 6.818 6.818 7.745 -0.927 RESID 9 (G): N 112.849 112.849 111.976 0.873 RESID 9 (G): C 174.194 174.194 174.270 -0.076 RESID 9 (G): CA 44.924 44.924 45.145 -0.221 RESID 9 (G): H 8.488 8.488 8.969 -0.481 RESID 10 (L): N 122.262 122.262 121.778 0.484 RESID 10 (L): HA 4.357 4.357 4.772 -0.415 RESID 10 (L): C 176.409 176.409 175.897 0.512 RESID 10 (L): CA 53.604 53.604 53.563 0.041 RESID 10 (L): CB 42.775 42.775 43.447 -0.672 RESID 10 (L): H 7.247 7.247 8.046 -0.799 RESID 11 (D): N 118.831 118.831 118.351 0.480 RESID 11 (D): HA 4.743 4.743 4.765 -0.022 RESID 11 (D): C 176.857 176.857 177.941 -1.084 RESID 11 (D): CA 52.446 52.446 54.400 -1.954 RESID 11 (D): CB 41.369 41.369 42.444 -1.075 RESID 11 (D): H 7.615 7.615 8.402 -0.787 RESID 12 (V): N 122.055 122.055 122.199 -0.144 RESID 12 (V): HA 3.233 3.233 3.661 -0.428 RESID 12 (V): C 177.022 177.022 177.647 -0.625 RESID 12 (V): CA 67.280 67.280 66.703 0.577 RESID 12 (V): CB 31.119 31.119 31.696 -0.577 RESID 12 (V): H 8.422 8.422 8.017 0.405 RESID 13 (D): N 121.428 121.428 119.141 2.287 RESID 13 (D): HA 4.201 4.201 4.301 -0.100 RESID 13 (D): C 179.002 179.002 177.813 1.189 RESID 13 (D): CA 57.970 57.970 57.923 0.047 RESID 13 (D): CB 39.634 39.634 40.510 -0.876 RESID 13 (D): H 8.085 8.085 8.648 -0.563 RESID 14 (A): N 126.571 126.571 121.252 5.319 RESID 14 (A): HA 4.058 4.058 4.168 -0.110 RESID 14 (A): C 180.675 180.675 179.022 1.653 RESID 14 (A): CA 54.265 54.265 54.608 -0.343 RESID 14 (A): CB 18.472 18.472 18.539 -0.067 RESID 14 (A): H 8.043 8.043 7.184 0.859 RESID 15 (A): N 124.633 124.633 121.268 3.365 RESID 15 (A): HA 3.747 3.747 3.994 -0.247 RESID 15 (A): C 178.507 178.507 179.511 -1.004 RESID 15 (A): CA 54.790 54.790 54.824 -0.034 RESID 15 (A): CB 17.976 17.976 18.195 -0.219 RESID 15 (A): H 8.580 8.580 7.799 0.781 RESID 16 (R): N 119.849 119.849 118.661 1.188 RESID 16 (R): HA 3.627 3.627 4.037 -0.410 RESID 16 (R): C 177.918 177.918 178.318 -0.400 RESID 16 (R): CA 60.134 60.134 59.402 0.732 RESID 16 (R): CB 29.714 29.714 30.204 -0.490 RESID 16 (R): H 8.538 8.538 8.264 0.274 RESID 17 (Q): N 119.457 119.457 118.545 0.912 RESID 17 (Q): HA 3.698 3.698 4.048 -0.350 RESID 17 (Q): C 177.352 177.352 178.299 -0.947 RESID 17 (Q): CA 58.233 58.233 58.988 -0.755 RESID 17 (Q): CB 27.813 27.813 28.629 -0.816 RESID 17 (Q): H 7.522 7.522 7.599 -0.077 RESID 18 (R): N 120.878 120.878 120.561 0.317 RESID 18 (R): HA 3.941 3.941 4.019 -0.078 RESID 18 (R): C 179.662 179.662 178.923 0.739 RESID 18 (R): CA 58.344 58.344 59.460 -1.116 RESID 18 (R): CB 29.466 29.466 30.016 -0.550 RESID 18 (R): H 7.977 7.977 7.758 0.219 RESID 19 (L): N 120.628 120.628 120.027 0.601 RESID 19 (L): HA 3.786 3.786 3.724 0.062 RESID 19 (L): C 178.578 178.578 178.874 -0.296 RESID 19 (L): CA 57.985 57.985 58.462 -0.478 RESID 19 (L): CB 41.865 41.865 41.756 0.109 RESID 19 (L): H 7.829 7.829 7.684 0.145 RESID 20 (K): N 123.180 123.180 119.613 3.567 RESID 20 (K): HA 4.357 4.357 4.221 0.136 RESID 20 (K): C 181.925 181.925 179.706 2.219 RESID 20 (K): CA 59.467 59.467 59.442 0.025 RESID 20 (K): CB 31.946 31.946 32.115 -0.169 RESID 20 (K): H 8.064 8.064 7.696 0.368 RESID 21 (D): N 124.388 124.388 119.933 4.455 RESID 21 (D): HA 4.266 4.266 4.533 -0.267 RESID 21 (D): C 177.281 177.281 176.899 0.382 RESID 21 (D): CA 56.941 56.941 56.554 0.387 RESID 21 (D): CB 40.294 40.294 40.995 -0.701 RESID 21 (D): H 8.756 8.756 7.885 0.871 RESID 22 (A): N 121.900 121.900 119.674 2.226 RESID 22 (A): HA 4.370 4.370 4.646 -0.276 RESID 22 (A): C 176.480 176.480 177.710 -1.230 RESID 22 (A): CA 51.289 51.289 52.061 -0.772 RESID 22 (A): CB 18.802 18.802 19.131 -0.329 RESID 22 (A): H 7.142 7.142 7.558 -0.416 RESID 23 (G): N 108.215 108.215 106.579 1.636 RESID 23 (G): C 174.288 174.288 174.387 -0.099 RESID 23 (G): CA 44.676 44.676 45.382 -0.706 RESID 23 (G): H 7.823 7.823 7.696 0.127 RESID 24 (F): N 120.200 120.200 118.692 1.508 RESID 24 (F): HA 4.214 4.214 4.709 -0.495 RESID 24 (F): C 175.608 175.608 174.981 0.627 RESID 24 (F): CA 58.729 58.729 56.672 2.058 RESID 24 (F): CB 38.972 38.972 40.601 -1.629 RESID 24 (F): H 7.576 7.576 8.352 -0.776 RESID 25 (Q): N 121.644 121.644 118.653 2.991 RESID 25 (Q): HA 4.336 4.336 4.652 -0.316 RESID 25 (Q): C 175.019 175.019 174.372 0.647 RESID 25 (Q): CA 54.510 54.510 54.653 -0.143 RESID 25 (Q): CB 31.222 31.222 31.612 -0.390 RESID 25 (Q): H 7.813 7.813 8.540 -0.727 RESID 26 (V): N 124.721 124.721 121.040 3.681 RESID 26 (V): HA 4.824 4.824 4.200 0.624 RESID 26 (V): C 176.574 176.574 174.808 1.766 RESID 26 (V): CA 60.217 60.217 60.677 -0.460 RESID 26 (V): CB 33.186 33.186 33.020 0.166 RESID 26 (V): H 8.580 8.580 8.397 0.183 RESID 27 (A): N 134.373 134.373 130.095 4.278 RESID 27 (A): HA 4.045 4.045 4.548 -0.503 RESID 27 (A): C 178.342 178.342 176.472 1.870 RESID 27 (A): CA 52.116 52.116 51.758 0.359 RESID 27 (A): CB 18.472 18.472 20.393 -1.921 RESID 27 (A): H 8.379 8.379 8.248 0.131 RESID 28 (D): N 124.562 124.562 119.070 5.492 RESID 28 (D): HA 4.188 4.188 4.616 -0.428 RESID 28 (D): C 176.668 176.668 176.270 0.398 RESID 28 (D): CA 57.596 57.596 55.465 2.131 RESID 28 (D): CB 41.229 41.229 41.348 -0.119 RESID 28 (D): H 8.614 8.614 8.612 0.002 RESID 29 (Q): N 118.753 118.753 119.494 -0.741 RESID 29 (Q): HA 4.486 4.486 4.364 0.122 RESID 29 (Q): C 177.261 177.261 174.748 2.513 RESID 29 (Q): CA 54.265 54.265 56.307 -2.042 RESID 29 (Q): CB 30.100 30.100 29.334 0.766 RESID 29 (Q): H 7.779 7.779 8.077 -0.298 RESID 30 (T): N 116.584 116.584 115.271 1.313 RESID 30 (T): HA 4.422 4.422 4.578 -0.156 RESID 30 (T): C 173.887 173.887 173.415 0.472 RESID 30 (T): CA 60.402 60.402 60.458 -0.056 RESID 30 (T): CB 70.054 70.054 71.097 -1.043 RESID 30 (T): H 8.167 8.167 8.293 -0.126 RESID 31 (N): N 120.109 120.109 121.238 -1.129 RESID 31 (N): HA 4.941 4.941 4.953 -0.012 RESID 31 (N): C 173.981 173.981 173.752 0.229 RESID 31 (N): CA 51.206 51.206 52.667 -1.461 RESID 31 (N): CB 41.697 41.697 40.929 0.768 RESID 31 (N): H 8.284 8.284 8.485 -0.201 RESID 32 (S): N 123.634 123.634 119.272 4.362 RESID 32 (S): HA 5.032 5.032 5.125 -0.093 RESID 32 (S): C 174.099 174.099 173.762 0.337 RESID 32 (S): CA 57.596 57.596 57.633 -0.037 RESID 32 (S): CB 63.862 63.862 65.179 -1.317 RESID 32 (S): H 8.479 8.479 8.570 -0.091 RESID 33 (V): N 121.104 121.104 121.575 -0.471 RESID 33 (V): HA 4.474 4.474 4.550 -0.076 RESID 33 (V): C 174.406 174.406 174.206 0.200 RESID 33 (V): CA 58.438 58.438 59.810 -1.372 RESID 33 (V): CB 35.170 35.170 35.256 -0.086 RESID 33 (V): H 8.730 8.730 8.654 0.076 RESID 34 (N): N 123.720 123.720 124.477 -0.757 RESID 34 (N): HA 4.843 4.843 5.447 -0.604 RESID 34 (N): C 175.443 175.443 174.958 0.485 RESID 34 (N): CA 53.438 53.438 53.624 -0.186 RESID 34 (N): CB 37.567 37.567 39.334 -1.766 RESID 34 (N): H 8.282 8.282 8.662 -0.380 RESID 35 (S): N 120.866 120.866 116.051 4.815 RESID 35 (S): HA 4.292 4.292 4.662 -0.370 RESID 35 (S): C 172.214 172.214 173.237 -1.023 RESID 35 (S): CA 58.531 58.531 57.567 0.964 RESID 35 (S): CB 63.114 63.114 64.293 -1.179 RESID 35 (S): H 7.987 7.987 8.488 -0.501 RESID 36 (S): N 119.438 119.438 114.665 4.773 RESID 36 (S): HA 4.266 4.266 4.559 -0.293 RESID 36 (S): C 175.254 175.254 173.882 1.372 RESID 36 (S): CA 58.195 58.195 58.671 -0.476 RESID 36 (S): CB 63.145 63.145 63.107 0.038 RESID 36 (S): H 7.972 7.972 8.385 -0.413 RESID 37 (A): N 128.628 128.628 124.785 3.843 RESID 37 (A): HA 4.058 4.058 4.491 -0.433 RESID 37 (A): C 177.918 177.918 175.756 2.162 RESID 37 (A): CA 51.713 51.713 50.724 0.989 RESID 37 (A): CB 18.720 18.720 21.482 -2.762 RESID 37 (A): H 8.386 8.386 7.477 0.909 RESID 38 (K): N 125.515 125.515 119.883 5.632 RESID 38 (K): HA 3.812 3.812 4.392 -0.580 RESID 38 (K): C 174.854 174.854 176.196 -1.342 RESID 38 (K): CA 56.567 56.567 55.158 1.409 RESID 38 (K): CB 32.277 32.277 33.250 -0.973 RESID 38 (K): H 8.320 8.320 8.488 -0.168 RESID 39 (Y): N 124.088 124.088 127.959 -3.871 RESID 39 (Y): HA 3.555 3.555 4.314 -0.759 RESID 39 (Y): C 177.328 177.328 176.739 0.589 RESID 39 (Y): CA 59.934 59.934 58.868 1.065 RESID 39 (Y): CB 38.517 38.517 38.719 -0.202 RESID 39 (Y): H 8.248 8.248 8.762 -0.514 RESID 40 (G): N 117.795 117.795 114.445 3.350 RESID 40 (G): C 173.534 173.534 173.354 0.180 RESID 40 (G): CA 45.251 45.251 44.653 0.598 RESID 40 (G): H 8.454 8.454 8.291 0.163 RESID 41 (E): N 124.175 124.175 122.518 1.657 RESID 41 (E): HA 3.954 3.954 4.628 -0.674 RESID 41 (E): C 176.103 176.103 175.712 0.391 RESID 41 (E): CA 56.754 56.754 55.730 1.024 RESID 41 (E): CB 30.871 30.871 31.065 -0.194 RESID 41 (E): H 7.930 7.930 7.619 0.311 RESID 42 (V): N 126.109 126.109 126.611 -0.502 RESID 42 (V): HA 3.967 3.967 4.097 -0.130 RESID 42 (V): C 177.682 177.682 176.194 1.488 RESID 42 (V): CA 63.606 63.606 63.189 0.417 RESID 42 (V): CB 31.119 31.119 30.498 0.621 RESID 42 (V): H 8.409 8.409 8.762 -0.353 RESID 43 (V): N 123.554 123.554 123.474 0.080 RESID 43 (V): HA 4.305 4.305 4.486 -0.181 RESID 43 (V): C 175.419 175.419 175.798 -0.379 RESID 43 (V): CA 60.217 60.217 61.752 -1.536 RESID 43 (V): CB 32.855 32.855 32.692 0.163 RESID 43 (V): H 8.738 8.738 7.833 0.905 RESID 44 (G): N 110.450 110.450 110.370 0.080 RESID 44 (G): C 171.271 171.271 172.278 -1.007 RESID 44 (G): CA 44.676 44.676 44.817 -0.141 RESID 44 (G): H 7.344 7.344 7.814 -0.470 RESID 45 (T): N 109.623 109.623 116.564 -6.941 RESID 45 (T): HA 4.912 4.912 5.244 -0.332 RESID 45 (T): C 173.039 173.039 174.203 -1.164 RESID 45 (T): CA 58.852 58.852 59.380 -0.528 RESID 45 (T): CB 72.373 72.373 72.022 0.351 RESID 45 (T): H 8.005 8.005 7.968 0.037 RESID 46 (S): N 115.547 115.547 117.257 -1.710 RESID 46 (S): HA 4.396 4.396 4.500 -0.104 RESID 46 (S): CA 54.603 54.603 60.529 -5.926 RESID 46 (S): CB 64.891 64.891 62.147 2.744 RESID 46 (S): H 8.467 8.467 8.421 0.046 RESID 47 (P): HA 4.724 4.724 4.428 0.296 RESID 47 (P): C 174.783 174.783 175.281 -0.498 RESID 47 (P): CA 63.020 63.020 62.990 0.030 RESID 47 (P): CB 35.087 35.087 32.511 2.576 RESID 48 (S): N 115.136 115.136 116.736 -1.600 RESID 48 (S): HA 3.864 3.864 4.606 -0.742 RESID 48 (S): C 173.086 173.086 175.006 -1.920 RESID 48 (S): CA 56.754 56.754 57.003 -0.249 RESID 48 (S): CB 64.763 64.763 64.827 -0.064 RESID 48 (S): H 8.286 8.286 8.258 0.028 RESID 49 (G): N 112.028 112.028 113.471 -1.443 RESID 49 (G): C 173.604 173.604 173.731 -0.127 RESID 49 (G): CA 44.841 44.841 46.569 -1.728 RESID 49 (G): H 8.727 8.727 8.786 -0.059 RESID 50 (Q): N 125.944 125.944 125.477 0.467 RESID 50 (Q): HA 4.611 4.611 4.363 0.248 RESID 50 (Q): C 175.513 175.513 174.680 0.833 RESID 50 (Q): CA 55.726 55.726 55.711 0.015 RESID 50 (Q): CB 30.287 30.287 28.704 1.583 RESID 50 (Q): H 8.317 8.317 8.169 0.148 RESID 51 (T): N 121.904 121.904 117.426 4.478 RESID 51 (T): HA 4.512 4.512 4.614 -0.102 RESID 51 (T): C 172.968 172.968 173.778 -0.810 RESID 51 (T): CA 59.747 59.747 61.248 -1.501 RESID 51 (T): CB 69.193 69.193 71.646 -2.453 RESID 51 (T): H 8.676 8.676 8.278 0.398 RESID 52 (I): N 125.386 125.386 124.504 0.882 RESID 52 (I): HA 4.245 4.245 4.389 -0.144 RESID 52 (I): CA 58.812 58.812 56.941 1.871 RESID 52 (I): CB 39.078 39.078 39.569 -0.491 RESID 52 (I): H 7.932 7.932 8.534 -0.602 RESID 53 (P): HA 3.987 3.987 4.436 -0.449 RESID 53 (P): C 177.611 177.611 176.881 0.730 RESID 53 (P): CA 63.950 63.950 62.996 0.954 RESID 53 (P): CB 32.060 32.060 31.541 0.519 RESID 54 (G): N 112.497 112.497 111.808 0.689 RESID 54 (G): C 174.123 174.123 174.401 -0.278 RESID 54 (G): CA 45.366 45.366 45.022 0.344 RESID 54 (G): H 7.868 7.868 8.717 -0.849 RESID 55 (S): N 116.653 116.653 115.935 0.718 RESID 55 (S): HA 4.253 4.253 4.782 -0.529 RESID 55 (S): C 172.261 172.261 173.639 -1.378 RESID 55 (S): CA 59.467 59.467 57.504 1.963 RESID 55 (S): CB 64.049 64.049 64.953 -0.903 RESID 55 (S): H 7.412 7.412 8.128 -0.716 RESID 56 (I): N 122.704 122.704 122.663 0.041 RESID 56 (I): HA 4.129 4.129 4.343 -0.214 RESID 56 (I): C 176.338 176.338 174.640 1.698 RESID 56 (I): CA 61.711 61.711 60.570 1.141 RESID 56 (I): CB 38.611 38.611 39.184 -0.573 RESID 56 (I): H 8.139 8.139 8.179 -0.040 RESID 57 (V): N 131.677 131.677 129.384 2.293 RESID 57 (V): HA 4.396 4.396 4.404 -0.008 RESID 57 (V): C 174.382 174.382 174.364 0.018 RESID 57 (V): CA 60.963 60.963 60.880 0.083 RESID 57 (V): CB 34.589 34.589 33.071 1.518 RESID 57 (V): H 8.851 8.851 8.560 0.291 RESID 58 (T): N 125.399 125.399 124.759 0.640 RESID 58 (T): HA 4.551 4.551 4.592 -0.041 RESID 58 (T): C 174.712 174.712 173.516 1.196 RESID 58 (T): CA 61.431 61.431 61.928 -0.497 RESID 58 (T): CB 69.661 69.661 70.380 -0.719 RESID 58 (T): H 8.745 8.745 8.434 0.311 RESID 59 (I): N 132.342 132.342 126.636 5.706 RESID 59 (I): HA 3.578 3.578 4.260 -0.682 RESID 59 (I): C 173.675 173.675 174.958 -1.283 RESID 59 (I): CA 62.927 62.927 61.041 1.886 RESID 59 (I): CB 38.394 38.394 38.117 0.277 RESID 59 (I): H 9.185 9.185 8.799 0.386 RESID 60 (Q): N 127.338 127.338 126.555 0.783 RESID 60 (Q): HA 5.142 5.142 5.370 -0.228 RESID 60 (Q): C 176.008 176.008 175.091 0.917 RESID 60 (Q): CA 52.612 52.612 54.078 -1.466 RESID 60 (Q): CB 28.887 28.887 31.931 -3.044 RESID 60 (Q): H 8.290 8.290 8.871 -0.581 RESID 61 (I): N 120.103 120.103 118.233 1.870 RESID 61 (I): HA 5.045 5.045 5.217 -0.172 RESID 61 (I): C 173.392 173.392 174.378 -0.986 RESID 61 (I): CA 57.572 57.572 58.039 -0.467 RESID 61 (I): CB 41.977 41.977 41.883 0.094 RESID 61 (I): H 8.750 8.750 7.997 0.753 RESID 62 (S): N 116.310 116.310 116.149 0.161 RESID 62 (S): HA 4.438 4.438 5.294 -0.856 RESID 62 (S): C 177.140 177.140 174.972 2.168 RESID 62 (S): CA 57.035 57.035 55.999 1.036 RESID 62 (S): CB 62.830 62.830 64.330 -1.500 RESID 62 (S): H 8.343 8.343 8.119 0.224 RESID 63 (N): N 128.919 128.919 122.792 6.127 RESID 63 (N): HA 4.577 4.577 5.136 -0.559 RESID 63 (N): C 176.645 176.645 175.281 1.364 RESID 63 (N): CA 52.742 52.742 52.521 0.221 RESID 63 (N): CB 39.105 39.105 39.037 0.068 RESID 63 (N): H 8.805 8.805 9.106 -0.301 RESID 64 (G): N 111.519 111.519 110.414 1.105 RESID 64 (G): C 173.227 173.227 174.621 -1.394 RESID 64 (G): CA 46.052 46.052 43.895 2.157 RESID 64 (G): H 8.676 8.676 8.862 -0.186 N HA C CA CB H RESID 3 (R): -0.586 -0.018 1.682 -1.050 -0.453 -0.466 RESID 4 (V): 6.357 -0.396 ----- 0.760 -0.626 0.323 RESID 5 (P): ----- -0.318 -0.479 -0.041 -0.465 ----- RESID 6 (S): 0.393 -0.209 1.149 0.325 -0.649 -0.072 RESID 7 (V): -4.886 0.095 -1.773 -2.292 -0.293 -0.025 RESID 8 (A): 1.833 -0.769 0.303 -0.500 -1.170 -0.927 RESID 9 (G): 0.873 ----- -0.076 -0.221 ----- -0.481 RESID 10 (L): 0.484 -0.415 0.512 0.041 -0.672 -0.799 RESID 11 (D): 0.480 -0.022 -1.084 -1.954 -1.075 -0.787 RESID 12 (V): -0.144 -0.428 -0.625 0.577 -0.577 0.405 RESID 13 (D): 2.287 -0.100 1.189 0.047 -0.876 -0.563 RESID 14 (A): 5.319 -0.110 1.653 -0.343 -0.067 0.859 RESID 15 (A): 3.365 -0.247 -1.004 -0.034 -0.219 0.781 RESID 16 (R): 1.188 -0.410 -0.400 0.732 -0.490 0.274 RESID 17 (Q): 0.912 -0.350 -0.947 -0.755 -0.816 -0.077 RESID 18 (R): 0.317 -0.078 0.739 -1.116 -0.550 0.219 RESID 19 (L): 0.601 0.062 -0.296 -0.478 0.109 0.145 RESID 20 (K): 3.567 0.136 2.219 0.025 -0.169 0.368 RESID 21 (D): 4.455 -0.267 0.382 0.387 -0.701 0.871 RESID 22 (A): 2.226 -0.276 -1.230 -0.772 -0.329 -0.416 RESID 23 (G): 1.636 ----- -0.099 -0.706 ----- 0.127 RESID 24 (F): 1.508 -0.495 0.627 2.058 -1.629 -0.776 RESID 25 (Q): 2.991 -0.316 0.647 -0.143 -0.390 -0.727 RESID 26 (V): 3.681 0.624 1.766 -0.460 0.166 0.183 RESID 27 (A): 4.278 -0.503 1.870 0.359 -1.921 0.131 RESID 28 (D): 5.492 -0.428 0.398 2.131 -0.119 0.002 RESID 29 (Q): -0.741 0.122 2.513 -2.042 0.766 -0.298 RESID 30 (T): 1.313 -0.156 0.472 -0.056 -1.043 -0.126 RESID 31 (N): -1.129 -0.012 0.229 -1.461 0.768 -0.201 RESID 32 (S): 4.362 -0.093 0.337 -0.037 -1.317 -0.091 RESID 33 (V): -0.471 -0.076 0.200 -1.372 -0.086 0.076 RESID 34 (N): -0.757 -0.604 0.485 -0.186 -1.766 -0.380 RESID 35 (S): 4.815 -0.370 -1.023 0.964 -1.179 -0.501 RESID 36 (S): 4.773 -0.293 1.372 -0.476 0.038 -0.413 RESID 37 (A): 3.843 -0.433 2.162 0.989 -2.762 0.909 RESID 38 (K): 5.632 -0.580 -1.342 1.409 -0.973 -0.168 RESID 39 (Y): -3.871 -0.759 0.589 1.065 -0.202 -0.514 RESID 40 (G): 3.350 ----- 0.180 0.598 ----- 0.163 RESID 41 (E): 1.657 -0.674 0.391 1.024 -0.194 0.311 RESID 42 (V): -0.502 -0.130 1.488 0.417 0.621 -0.353 RESID 43 (V): 0.080 -0.181 -0.379 -1.536 0.163 0.905 RESID 44 (G): 0.080 ----- -1.007 -0.141 ----- -0.470 RESID 45 (T): -6.941 -0.332 -1.164 -0.528 0.351 0.037 RESID 46 (S): -1.710 -0.104 ----- -5.926 2.744 0.046 RESID 47 (P): ----- 0.296 -0.498 0.030 2.576 ----- RESID 48 (S): -1.600 -0.742 -1.920 -0.249 -0.064 0.028 RESID 49 (G): -1.443 ----- -0.127 -1.728 ----- -0.059 RESID 50 (Q): 0.467 0.248 0.833 0.015 1.583 0.148 RESID 51 (T): 4.478 -0.102 -0.810 -1.501 -2.453 0.398 RESID 52 (I): 0.882 -0.144 ----- 1.871 -0.491 -0.602 RESID 53 (P): ----- -0.449 0.730 0.954 0.519 ----- RESID 54 (G): 0.689 ----- -0.278 0.344 ----- -0.849 RESID 55 (S): 0.718 -0.529 -1.378 1.963 -0.903 -0.716 RESID 56 (I): 0.041 -0.214 1.698 1.141 -0.573 -0.040 RESID 57 (V): 2.293 -0.008 0.018 0.083 1.518 0.291 RESID 58 (T): 0.640 -0.041 1.196 -0.497 -0.719 0.311 RESID 59 (I): 5.706 -0.682 -1.283 1.886 0.277 0.386 RESID 60 (Q): 0.783 -0.228 0.917 -1.466 -3.044 -0.581 RESID 61 (I): 1.870 -0.172 -0.986 -0.467 0.094 0.753 RESID 62 (S): 0.161 -0.856 2.168 1.036 -1.500 0.224 RESID 63 (N): 6.127 -0.559 1.364 0.221 0.068 -0.301 RESID 64 (G): 1.105 ----- -1.394 2.157 ----- -0.186 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 60 Average Difference: -1.404 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 70 Average Difference: 0.195 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.131 ppm Count: 60 Average Difference: -0.202 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 63 Average Difference: 0.091 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 56 Average Difference: 0.357 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 60 Average Difference: 0.056 +/- 0.471 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 116.418 0.462 RESID 2 (S): HA 4.512 4.512 4.529 -0.017 RESID 2 (S): C 173.604 173.604 174.431 -0.827 RESID 2 (S): CA 57.780 57.780 58.504 -0.724 RESID 2 (S): CB 64.797 64.797 63.443 1.354 RESID 2 (S): H 8.343 8.343 8.227 0.116 RESID 3 (R): N 125.018 125.018 124.725 0.293 RESID 3 (R): HA 4.388 4.388 4.489 -0.101 RESID 3 (R): C 176.056 176.056 174.757 1.299 RESID 3 (R): CA 55.092 55.092 55.845 -0.753 RESID 3 (R): CB 30.458 30.458 31.923 -1.465 RESID 3 (R): H 8.135 8.135 8.529 -0.394 RESID 4 (V): N 130.625 130.625 123.539 7.086 RESID 4 (V): HA 3.629 3.629 4.187 -0.558 RESID 4 (V): CA 60.217 60.217 60.433 -0.216 RESID 4 (V): CB 31.698 31.698 32.238 -0.540 RESID 4 (V): H 8.329 8.329 7.931 0.398 RESID 5 (P): HA 4.167 4.167 4.454 -0.287 RESID 5 (P): C 175.420 175.420 176.161 -0.741 RESID 5 (P): CA 62.283 62.283 62.561 -0.278 RESID 5 (P): CB 31.698 31.698 32.400 -0.702 RESID 6 (S): N 117.470 117.470 117.175 0.295 RESID 6 (S): HA 4.240 4.240 4.433 -0.193 RESID 6 (S): C 176.008 176.008 174.551 1.457 RESID 6 (S): CA 58.251 58.251 58.103 0.148 RESID 6 (S): CB 62.779 62.779 63.531 -0.752 RESID 6 (S): H 8.303 8.303 8.490 -0.187 RESID 7 (V): N 120.063 120.063 127.019 -6.956 RESID 7 (V): HA 4.277 4.277 4.226 0.051 RESID 7 (V): C 173.746 173.746 175.108 -1.362 RESID 7 (V): CA 59.059 59.059 61.291 -2.232 RESID 7 (V): CB 32.029 32.029 32.463 -0.434 RESID 7 (V): H 8.733 8.733 8.681 0.052 RESID 8 (A): N 124.872 124.872 122.999 1.873 RESID 8 (A): HA 3.591 3.591 4.325 -0.734 RESID 8 (A): C 178.648 178.648 178.194 0.454 RESID 8 (A): CA 53.025 53.025 53.392 -0.367 RESID 8 (A): CB 17.314 17.314 18.059 -0.746 RESID 8 (A): H 6.818 6.818 7.755 -0.937 RESID 9 (G): N 112.849 112.849 113.265 -0.416 RESID 9 (G): C 174.194 174.194 173.916 0.278 RESID 9 (G): CA 44.924 44.924 44.949 -0.025 RESID 9 (G): H 8.488 8.488 9.060 -0.572 RESID 10 (L): N 122.262 122.262 120.882 1.380 RESID 10 (L): HA 4.357 4.357 4.627 -0.270 RESID 10 (L): C 176.409 176.409 175.874 0.535 RESID 10 (L): CA 53.604 53.604 54.169 -0.565 RESID 10 (L): CB 42.775 42.775 43.082 -0.307 RESID 10 (L): H 7.247 7.247 7.830 -0.583 RESID 11 (D): N 118.831 118.831 118.858 -0.027 RESID 11 (D): HA 4.743 4.743 4.797 -0.054 RESID 11 (D): C 176.857 176.857 178.168 -1.311 RESID 11 (D): CA 52.446 52.446 54.016 -1.570 RESID 11 (D): CB 41.369 41.369 43.044 -1.675 RESID 11 (D): H 7.615 7.615 8.278 -0.663 RESID 12 (V): N 122.055 122.055 122.026 0.029 RESID 12 (V): HA 3.233 3.233 3.613 -0.380 RESID 12 (V): C 177.022 177.022 177.808 -0.786 RESID 12 (V): CA 67.280 67.280 67.047 0.233 RESID 12 (V): CB 31.119 31.119 31.715 -0.596 RESID 12 (V): H 8.422 8.422 8.242 0.180 RESID 13 (D): N 121.428 121.428 119.962 1.466 RESID 13 (D): HA 4.201 4.201 4.319 -0.118 RESID 13 (D): C 179.002 179.002 178.144 0.858 RESID 13 (D): CA 57.970 57.970 57.995 -0.025 RESID 13 (D): CB 39.634 39.634 40.468 -0.834 RESID 13 (D): H 8.085 8.085 7.884 0.201 RESID 14 (A): N 126.571 126.571 121.235 5.336 RESID 14 (A): HA 4.058 4.058 4.243 -0.185 RESID 14 (A): C 180.675 180.675 179.253 1.422 RESID 14 (A): CA 54.265 54.265 54.580 -0.314 RESID 14 (A): CB 18.472 18.472 18.285 0.188 RESID 14 (A): H 8.043 8.043 7.275 0.768 RESID 15 (A): N 124.633 124.633 121.232 3.401 RESID 15 (A): HA 3.747 3.747 4.013 -0.266 RESID 15 (A): C 178.507 178.507 179.482 -0.975 RESID 15 (A): CA 54.790 54.790 54.844 -0.054 RESID 15 (A): CB 17.976 17.976 18.109 -0.133 RESID 15 (A): H 8.580 8.580 7.801 0.779 RESID 16 (R): N 119.849 119.849 118.558 1.291 RESID 16 (R): HA 3.627 3.627 4.064 -0.437 RESID 16 (R): C 177.918 177.918 178.438 -0.520 RESID 16 (R): CA 60.134 60.134 59.422 0.712 RESID 16 (R): CB 29.714 29.714 30.317 -0.603 RESID 16 (R): H 8.538 8.538 8.259 0.279 RESID 17 (Q): N 119.457 119.457 118.385 1.072 RESID 17 (Q): HA 3.698 3.698 4.118 -0.420 RESID 17 (Q): C 177.352 177.352 178.634 -1.282 RESID 17 (Q): CA 58.233 58.233 58.539 -0.306 RESID 17 (Q): CB 27.813 27.813 28.261 -0.448 RESID 17 (Q): H 7.522 7.522 7.600 -0.078 RESID 18 (R): N 120.878 120.878 119.901 0.977 RESID 18 (R): HA 3.941 3.941 4.082 -0.141 RESID 18 (R): C 179.662 179.662 178.866 0.796 RESID 18 (R): CA 58.344 58.344 58.988 -0.644 RESID 18 (R): CB 29.466 29.466 30.061 -0.595 RESID 18 (R): H 7.977 7.977 7.912 0.065 RESID 19 (L): N 120.628 120.628 120.328 0.300 RESID 19 (L): HA 3.786 3.786 4.117 -0.331 RESID 19 (L): C 178.578 178.578 178.993 -0.415 RESID 19 (L): CA 57.985 57.985 58.555 -0.570 RESID 19 (L): CB 41.865 41.865 41.764 0.101 RESID 19 (L): H 7.829 7.829 7.842 -0.013 RESID 20 (K): N 123.180 123.180 119.645 3.535 RESID 20 (K): HA 4.357 4.357 4.191 0.166 RESID 20 (K): C 181.925 181.925 179.567 2.358 RESID 20 (K): CA 59.467 59.467 59.385 0.082 RESID 20 (K): CB 31.946 31.946 32.038 -0.092 RESID 20 (K): H 8.064 8.064 7.748 0.316 RESID 21 (D): N 124.388 124.388 120.145 4.243 RESID 21 (D): HA 4.266 4.266 4.529 -0.263 RESID 21 (D): C 177.281 177.281 176.878 0.403 RESID 21 (D): CA 56.941 56.941 56.545 0.396 RESID 21 (D): CB 40.294 40.294 40.997 -0.703 RESID 21 (D): H 8.756 8.756 7.905 0.851 RESID 22 (A): N 121.900 121.900 119.584 2.316 RESID 22 (A): HA 4.370 4.370 4.555 -0.185 RESID 22 (A): C 176.480 176.480 177.365 -0.885 RESID 22 (A): CA 51.289 51.289 51.953 -0.664 RESID 22 (A): CB 18.802 18.802 19.224 -0.422 RESID 22 (A): H 7.142 7.142 7.596 -0.454 RESID 23 (G): N 108.215 108.215 106.371 1.844 RESID 23 (G): C 174.288 174.288 174.208 0.080 RESID 23 (G): CA 44.676 44.676 45.166 -0.490 RESID 23 (G): H 7.823 7.823 7.562 0.261 RESID 24 (F): N 120.200 120.200 118.861 1.339 RESID 24 (F): HA 4.214 4.214 4.738 -0.524 RESID 24 (F): C 175.608 175.608 174.956 0.652 RESID 24 (F): CA 58.729 58.729 56.848 1.881 RESID 24 (F): CB 38.972 38.972 40.692 -1.720 RESID 24 (F): H 7.576 7.576 8.175 -0.599 RESID 25 (Q): N 121.644 121.644 118.928 2.716 RESID 25 (Q): HA 4.336 4.336 4.640 -0.304 RESID 25 (Q): C 175.019 175.019 174.759 0.260 RESID 25 (Q): CA 54.510 54.510 55.114 -0.604 RESID 25 (Q): CB 31.222 31.222 32.371 -1.149 RESID 25 (Q): H 7.813 7.813 8.702 -0.889 RESID 26 (V): N 124.721 124.721 121.891 2.830 RESID 26 (V): HA 4.824 4.824 4.227 0.597 RESID 26 (V): C 176.574 176.574 175.589 0.985 RESID 26 (V): CA 60.217 60.217 61.683 -1.466 RESID 26 (V): CB 33.186 33.186 32.331 0.855 RESID 26 (V): H 8.580 8.580 8.477 0.103 RESID 27 (A): N 134.373 134.373 130.489 3.884 RESID 27 (A): HA 4.045 4.045 4.223 -0.178 RESID 27 (A): C 178.342 178.342 176.822 1.520 RESID 27 (A): CA 52.116 52.116 52.619 -0.503 RESID 27 (A): CB 18.472 18.472 19.506 -1.034 RESID 27 (A): H 8.379 8.379 8.192 0.187 RESID 28 (D): N 124.562 124.562 118.792 5.770 RESID 28 (D): HA 4.188 4.188 4.561 -0.373 RESID 28 (D): C 176.668 176.668 176.609 0.059 RESID 28 (D): CA 57.596 57.596 55.233 2.363 RESID 28 (D): CB 41.229 41.229 41.337 -0.108 RESID 28 (D): H 8.614 8.614 8.627 -0.013 RESID 29 (Q): N 118.753 118.753 120.002 -1.249 RESID 29 (Q): HA 4.486 4.486 4.319 0.167 RESID 29 (Q): C 177.261 177.261 174.951 2.310 RESID 29 (Q): CA 54.265 54.265 56.378 -2.113 RESID 29 (Q): CB 30.100 30.100 29.142 0.958 RESID 29 (Q): H 7.779 7.779 8.020 -0.241 RESID 30 (T): N 116.584 116.584 116.950 -0.366 RESID 30 (T): HA 4.422 4.422 4.535 -0.113 RESID 30 (T): C 173.887 173.887 173.332 0.555 RESID 30 (T): CA 60.402 60.402 60.484 -0.082 RESID 30 (T): CB 70.054 70.054 70.856 -0.802 RESID 30 (T): H 8.167 8.167 8.268 -0.101 RESID 31 (N): N 120.109 120.109 123.221 -3.112 RESID 31 (N): HA 4.941 4.941 4.984 -0.043 RESID 31 (N): C 173.981 173.981 173.512 0.469 RESID 31 (N): CA 51.206 51.206 52.293 -1.087 RESID 31 (N): CB 41.697 41.697 40.911 0.786 RESID 31 (N): H 8.284 8.284 8.461 -0.177 RESID 32 (S): N 123.634 123.634 118.907 4.727 RESID 32 (S): HA 5.032 5.032 5.216 -0.184 RESID 32 (S): C 174.099 174.099 174.170 -0.071 RESID 32 (S): CA 57.596 57.596 56.790 0.806 RESID 32 (S): CB 63.862 63.862 65.395 -1.534 RESID 32 (S): H 8.479 8.479 8.392 0.087 RESID 33 (V): N 121.104 121.104 119.740 1.364 RESID 33 (V): HA 4.474 4.474 4.622 -0.148 RESID 33 (V): C 174.406 174.406 174.480 -0.074 RESID 33 (V): CA 58.438 58.438 60.200 -1.762 RESID 33 (V): CB 35.170 35.170 35.230 -0.060 RESID 33 (V): H 8.730 8.730 8.526 0.204 RESID 34 (N): N 123.720 123.720 123.643 0.077 RESID 34 (N): HA 4.843 4.843 5.619 -0.776 RESID 34 (N): C 175.443 175.443 174.807 0.636 RESID 34 (N): CA 53.438 53.438 53.460 -0.022 RESID 34 (N): CB 37.567 37.567 39.493 -1.926 RESID 34 (N): H 8.282 8.282 8.741 -0.459 RESID 35 (S): N 120.866 120.866 118.196 2.670 RESID 35 (S): HA 4.292 4.292 4.752 -0.460 RESID 35 (S): C 172.214 172.214 173.368 -1.154 RESID 35 (S): CA 58.531 58.531 57.384 1.147 RESID 35 (S): CB 63.114 63.114 64.757 -1.643 RESID 35 (S): H 7.987 7.987 8.790 -0.803 RESID 36 (S): N 119.438 119.438 115.436 4.002 RESID 36 (S): HA 4.266 4.266 4.601 -0.335 RESID 36 (S): C 175.254 175.254 175.014 0.240 RESID 36 (S): CA 58.195 58.195 57.878 0.317 RESID 36 (S): CB 63.145 63.145 63.058 0.087 RESID 36 (S): H 7.972 7.972 8.506 -0.534 RESID 37 (A): N 128.628 128.628 125.133 3.495 RESID 37 (A): HA 4.058 4.058 4.548 -0.490 RESID 37 (A): C 177.918 177.918 175.554 2.364 RESID 37 (A): CA 51.713 51.713 51.278 0.436 RESID 37 (A): CB 18.720 18.720 20.929 -2.209 RESID 37 (A): H 8.386 8.386 8.025 0.361 RESID 38 (K): N 125.515 125.515 119.751 5.764 RESID 38 (K): HA 3.812 3.812 4.531 -0.719 RESID 38 (K): C 174.854 174.854 176.192 -1.338 RESID 38 (K): CA 56.567 56.567 55.183 1.384 RESID 38 (K): CB 32.277 32.277 33.612 -1.335 RESID 38 (K): H 8.320 8.320 8.500 -0.180 RESID 39 (Y): N 124.088 124.088 127.204 -3.116 RESID 39 (Y): HA 3.555 3.555 4.451 -0.896 RESID 39 (Y): C 177.328 177.328 176.882 0.446 RESID 39 (Y): CA 59.934 59.934 58.907 1.027 RESID 39 (Y): CB 38.517 38.517 38.665 -0.148 RESID 39 (Y): H 8.248 8.248 8.682 -0.434 RESID 40 (G): N 117.795 117.795 114.660 3.135 RESID 40 (G): C 173.534 173.534 173.139 0.395 RESID 40 (G): CA 45.251 45.251 44.719 0.532 RESID 40 (G): H 8.454 8.454 8.440 0.014 RESID 41 (E): N 124.175 124.175 122.150 2.025 RESID 41 (E): HA 3.954 3.954 4.791 -0.837 RESID 41 (E): C 176.103 176.103 176.074 0.029 RESID 41 (E): CA 56.754 56.754 55.270 1.484 RESID 41 (E): CB 30.871 30.871 31.198 -0.327 RESID 41 (E): H 7.930 7.930 7.685 0.245 RESID 42 (V): N 126.109 126.109 127.331 -1.222 RESID 42 (V): HA 3.967 3.967 4.127 -0.160 RESID 42 (V): C 177.682 177.682 176.136 1.546 RESID 42 (V): CA 63.606 63.606 63.804 -0.198 RESID 42 (V): CB 31.119 31.119 30.650 0.469 RESID 42 (V): H 8.409 8.409 8.677 -0.268 RESID 43 (V): N 123.554 123.554 122.145 1.409 RESID 43 (V): HA 4.305 4.305 4.551 -0.246 RESID 43 (V): C 175.419 175.419 175.884 -0.465 RESID 43 (V): CA 60.217 60.217 61.770 -1.553 RESID 43 (V): CB 32.855 32.855 33.014 -0.159 RESID 43 (V): H 8.738 8.738 7.914 0.824 RESID 44 (G): N 110.450 110.450 110.594 -0.144 RESID 44 (G): C 171.271 171.271 172.181 -0.910 RESID 44 (G): CA 44.676 44.676 44.739 -0.063 RESID 44 (G): H 7.344 7.344 7.729 -0.385 RESID 45 (T): N 109.623 109.623 115.591 -5.968 RESID 45 (T): HA 4.912 4.912 5.120 -0.208 RESID 45 (T): C 173.039 173.039 174.152 -1.113 RESID 45 (T): CA 58.852 58.852 59.294 -0.442 RESID 45 (T): CB 72.373 72.373 72.099 0.274 RESID 45 (T): H 8.005 8.005 7.888 0.117 RESID 46 (S): N 115.547 115.547 118.716 -3.169 RESID 46 (S): HA 4.396 4.396 4.440 -0.044 RESID 46 (S): CA 54.603 54.603 59.169 -4.566 RESID 46 (S): CB 64.891 64.891 62.269 2.622 RESID 46 (S): H 8.467 8.467 8.418 0.049 RESID 47 (P): HA 4.724 4.724 4.449 0.275 RESID 47 (P): C 174.783 174.783 175.497 -0.714 RESID 47 (P): CA 63.020 63.020 63.087 -0.067 RESID 47 (P): CB 35.087 35.087 32.453 2.634 RESID 48 (S): N 115.136 115.136 114.714 0.422 RESID 48 (S): HA 3.864 3.864 4.636 -0.772 RESID 48 (S): C 173.086 173.086 175.059 -1.973 RESID 48 (S): CA 56.754 56.754 57.258 -0.504 RESID 48 (S): CB 64.763 64.763 65.309 -0.546 RESID 48 (S): H 8.286 8.286 7.971 0.315 RESID 49 (G): N 112.028 112.028 112.300 -0.272 RESID 49 (G): C 173.604 173.604 173.897 -0.293 RESID 49 (G): CA 44.841 44.841 46.434 -1.593 RESID 49 (G): H 8.727 8.727 8.690 0.037 RESID 50 (Q): N 125.944 125.944 125.700 0.244 RESID 50 (Q): HA 4.611 4.611 4.427 0.184 RESID 50 (Q): C 175.513 175.513 174.324 1.189 RESID 50 (Q): CA 55.726 55.726 55.477 0.249 RESID 50 (Q): CB 30.287 30.287 28.642 1.645 RESID 50 (Q): H 8.317 8.317 8.232 0.085 RESID 51 (T): N 121.904 121.904 117.231 4.673 RESID 51 (T): HA 4.512 4.512 4.632 -0.120 RESID 51 (T): C 172.968 172.968 173.450 -0.482 RESID 51 (T): CA 59.747 59.747 60.647 -0.899 RESID 51 (T): CB 69.193 69.193 71.280 -2.087 RESID 51 (T): H 8.676 8.676 8.249 0.427 RESID 52 (I): N 125.386 125.386 124.011 1.375 RESID 52 (I): HA 4.245 4.245 4.562 -0.317 RESID 52 (I): CA 58.812 58.812 57.315 1.497 RESID 52 (I): CB 39.078 39.078 39.855 -0.777 RESID 52 (I): H 7.932 7.932 8.582 -0.650 RESID 53 (P): HA 3.987 3.987 4.798 -0.811 RESID 53 (P): C 177.611 177.611 176.946 0.665 RESID 53 (P): CA 63.950 63.950 63.417 0.533 RESID 53 (P): CB 32.060 32.060 31.780 0.280 RESID 54 (G): N 112.497 112.497 111.972 0.525 RESID 54 (G): C 174.123 174.123 174.395 -0.272 RESID 54 (G): CA 45.366 45.366 45.072 0.294 RESID 54 (G): H 7.868 7.868 8.851 -0.983 RESID 55 (S): N 116.653 116.653 116.743 -0.090 RESID 55 (S): HA 4.253 4.253 4.810 -0.557 RESID 55 (S): C 172.261 172.261 173.739 -1.478 RESID 55 (S): CA 59.467 59.467 57.394 2.073 RESID 55 (S): CB 64.049 64.049 64.998 -0.949 RESID 55 (S): H 7.412 7.412 8.181 -0.769 RESID 56 (I): N 122.704 122.704 122.531 0.173 RESID 56 (I): HA 4.129 4.129 4.272 -0.143 RESID 56 (I): C 176.338 176.338 175.110 1.228 RESID 56 (I): CA 61.711 61.711 61.004 0.707 RESID 56 (I): CB 38.611 38.611 38.327 0.284 RESID 56 (I): H 8.139 8.139 8.227 -0.088 RESID 57 (V): N 131.677 131.677 129.004 2.673 RESID 57 (V): HA 4.396 4.396 4.326 0.070 RESID 57 (V): C 174.382 174.382 174.956 -0.574 RESID 57 (V): CA 60.963 60.963 61.628 -0.665 RESID 57 (V): CB 34.589 34.589 32.803 1.786 RESID 57 (V): H 8.851 8.851 8.673 0.178 RESID 58 (T): N 125.399 125.399 123.506 1.893 RESID 58 (T): HA 4.551 4.551 4.645 -0.094 RESID 58 (T): C 174.712 174.712 173.276 1.436 RESID 58 (T): CA 61.431 61.431 61.841 -0.410 RESID 58 (T): CB 69.661 69.661 70.515 -0.854 RESID 58 (T): H 8.745 8.745 8.534 0.211 RESID 59 (I): N 132.342 132.342 126.759 5.583 RESID 59 (I): HA 3.578 3.578 4.222 -0.644 RESID 59 (I): C 173.675 173.675 174.887 -1.212 RESID 59 (I): CA 62.927 62.927 61.039 1.888 RESID 59 (I): CB 38.394 38.394 38.245 0.149 RESID 59 (I): H 9.185 9.185 8.810 0.375 RESID 60 (Q): N 127.338 127.338 126.078 1.260 RESID 60 (Q): HA 5.142 5.142 5.252 -0.110 RESID 60 (Q): C 176.008 176.008 175.105 0.903 RESID 60 (Q): CA 52.612 52.612 54.076 -1.464 RESID 60 (Q): CB 28.887 28.887 32.080 -3.192 RESID 60 (Q): H 8.290 8.290 8.850 -0.560 RESID 61 (I): N 120.103 120.103 117.345 2.758 RESID 61 (I): HA 5.045 5.045 5.106 -0.061 RESID 61 (I): C 173.392 173.392 174.331 -0.939 RESID 61 (I): CA 57.572 57.572 58.254 -0.682 RESID 61 (I): CB 41.977 41.977 42.005 -0.028 RESID 61 (I): H 8.750 8.750 7.972 0.778 RESID 62 (S): N 116.310 116.310 116.035 0.275 RESID 62 (S): HA 4.438 4.438 5.259 -0.821 RESID 62 (S): C 177.140 177.140 174.233 2.907 RESID 62 (S): CA 57.035 57.035 56.715 0.320 RESID 62 (S): CB 62.830 62.830 64.425 -1.595 RESID 62 (S): H 8.343 8.343 8.214 0.129 RESID 63 (N): N 128.919 128.919 123.077 5.842 RESID 63 (N): HA 4.577 4.577 5.023 -0.446 RESID 63 (N): C 176.645 176.645 174.630 2.015 RESID 63 (N): CA 52.742 52.742 52.377 0.365 RESID 63 (N): CB 39.105 39.105 40.764 -1.659 RESID 63 (N): H 8.805 8.805 9.073 -0.268 RESID 64 (G): N 111.519 111.519 112.199 -0.680 RESID 64 (G): C 173.227 173.227 174.354 -1.127 RESID 64 (G): CA 46.052 46.052 44.287 1.765 RESID 64 (G): H 8.676 8.676 8.619 0.057 N HA C CA CB H RESID 3 (R): 0.293 -0.101 1.299 -0.753 -1.465 -0.394 RESID 4 (V): 7.086 -0.558 ----- -0.216 -0.540 0.398 RESID 5 (P): ----- -0.287 -0.741 -0.278 -0.702 ----- RESID 6 (S): 0.295 -0.193 1.457 0.148 -0.752 -0.187 RESID 7 (V): -6.956 0.051 -1.362 -2.232 -0.434 0.052 RESID 8 (A): 1.873 -0.734 0.454 -0.367 -0.746 -0.937 RESID 9 (G): -0.416 ----- 0.278 -0.025 ----- -0.572 RESID 10 (L): 1.380 -0.270 0.535 -0.565 -0.307 -0.583 RESID 11 (D): -0.027 -0.054 -1.311 -1.570 -1.675 -0.663 RESID 12 (V): 0.029 -0.380 -0.786 0.233 -0.596 0.180 RESID 13 (D): 1.466 -0.118 0.858 -0.025 -0.834 0.201 RESID 14 (A): 5.336 -0.185 1.422 -0.314 0.188 0.768 RESID 15 (A): 3.401 -0.266 -0.975 -0.054 -0.133 0.779 RESID 16 (R): 1.291 -0.437 -0.520 0.712 -0.603 0.279 RESID 17 (Q): 1.072 -0.420 -1.282 -0.306 -0.448 -0.078 RESID 18 (R): 0.977 -0.141 0.796 -0.644 -0.595 0.065 RESID 19 (L): 0.300 -0.331 -0.415 -0.570 0.101 -0.013 RESID 20 (K): 3.535 0.166 2.358 0.082 -0.092 0.316 RESID 21 (D): 4.243 -0.263 0.403 0.396 -0.703 0.851 RESID 22 (A): 2.316 -0.185 -0.885 -0.664 -0.422 -0.454 RESID 23 (G): 1.844 ----- 0.080 -0.490 ----- 0.261 RESID 24 (F): 1.339 -0.524 0.652 1.881 -1.720 -0.599 RESID 25 (Q): 2.716 -0.304 0.260 -0.604 -1.149 -0.889 RESID 26 (V): 2.830 0.597 0.985 -1.466 0.855 0.103 RESID 27 (A): 3.884 -0.178 1.520 -0.503 -1.034 0.187 RESID 28 (D): 5.770 -0.373 0.059 2.363 -0.108 -0.013 RESID 29 (Q): -1.249 0.167 2.310 -2.113 0.958 -0.241 RESID 30 (T): -0.366 -0.113 0.555 -0.082 -0.802 -0.101 RESID 31 (N): -3.112 -0.043 0.469 -1.087 0.786 -0.177 RESID 32 (S): 4.727 -0.184 -0.071 0.806 -1.534 0.087 RESID 33 (V): 1.364 -0.148 -0.074 -1.762 -0.060 0.204 RESID 34 (N): 0.077 -0.776 0.636 -0.022 -1.926 -0.459 RESID 35 (S): 2.670 -0.460 -1.154 1.147 -1.643 -0.803 RESID 36 (S): 4.002 -0.335 0.240 0.317 0.087 -0.534 RESID 37 (A): 3.495 -0.490 2.364 0.436 -2.209 0.361 RESID 38 (K): 5.764 -0.719 -1.338 1.384 -1.335 -0.180 RESID 39 (Y): -3.116 -0.896 0.446 1.027 -0.148 -0.434 RESID 40 (G): 3.135 ----- 0.395 0.532 ----- 0.014 RESID 41 (E): 2.025 -0.837 0.029 1.484 -0.327 0.245 RESID 42 (V): -1.222 -0.160 1.546 -0.198 0.469 -0.268 RESID 43 (V): 1.409 -0.246 -0.465 -1.553 -0.159 0.824 RESID 44 (G): -0.144 ----- -0.910 -0.063 ----- -0.385 RESID 45 (T): -5.968 -0.208 -1.113 -0.442 0.274 0.117 RESID 46 (S): -3.169 -0.044 ----- -4.566 2.622 0.049 RESID 47 (P): ----- 0.275 -0.714 -0.067 2.634 ----- RESID 48 (S): 0.422 -0.772 -1.973 -0.504 -0.546 0.315 RESID 49 (G): -0.272 ----- -0.293 -1.593 ----- 0.037 RESID 50 (Q): 0.244 0.184 1.189 0.249 1.645 0.085 RESID 51 (T): 4.673 -0.120 -0.482 -0.899 -2.087 0.427 RESID 52 (I): 1.375 -0.317 ----- 1.497 -0.777 -0.650 RESID 53 (P): ----- -0.811 0.665 0.533 0.280 ----- RESID 54 (G): 0.525 ----- -0.272 0.294 ----- -0.983 RESID 55 (S): -0.090 -0.557 -1.478 2.073 -0.949 -0.769 RESID 56 (I): 0.173 -0.143 1.228 0.707 0.284 -0.088 RESID 57 (V): 2.673 0.070 -0.574 -0.665 1.786 0.178 RESID 58 (T): 1.893 -0.094 1.436 -0.410 -0.854 0.211 RESID 59 (I): 5.583 -0.644 -1.212 1.888 0.149 0.375 RESID 60 (Q): 1.260 -0.110 0.903 -1.464 -3.192 -0.560 RESID 61 (I): 2.758 -0.061 -0.939 -0.682 -0.028 0.778 RESID 62 (S): 0.275 -0.821 2.907 0.320 -1.595 0.129 RESID 63 (N): 5.842 -0.446 2.015 0.365 -1.659 -0.268 RESID 64 (G): -0.680 ----- -1.127 1.765 ----- 0.057 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 60 Average Difference: -1.389 +/- 2.690 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 70 Average Difference: 0.215 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 60 Average Difference: -0.158 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 63 Average Difference: 0.125 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 56 Average Difference: 0.400 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 60 Average Difference: 0.054 +/- 0.450 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.880 116.880 116.385 0.495 RESID 2 (S): HA 4.512 4.512 4.835 -0.323 RESID 2 (S): C 173.604 173.604 174.561 -0.957 RESID 2 (S): CA 57.780 57.780 57.651 0.129 RESID 2 (S): CB 64.797 64.797 65.653 -0.856 RESID 2 (S): H 8.343 8.343 8.020 0.323 RESID 3 (R): N 125.018 125.018 120.037 4.981 RESID 3 (R): HA 4.388 4.388 4.164 0.224 RESID 3 (R): C 176.056 176.056 174.940 1.116 RESID 3 (R): CA 55.092 55.092 56.464 -1.372 RESID 3 (R): CB 30.458 30.458 29.199 1.259 RESID 3 (R): H 8.135 8.135 8.672 -0.537 RESID 4 (V): N 130.625 130.625 123.986 6.639 RESID 4 (V): HA 3.629 3.629 4.183 -0.554 RESID 4 (V): CA 60.217 60.217 60.537 -0.320 RESID 4 (V): CB 31.698 31.698 32.295 -0.597 RESID 4 (V): H 8.329 8.329 8.013 0.316 RESID 5 (P): HA 4.167 4.167 4.488 -0.321 RESID 5 (P): C 175.420 175.420 176.057 -0.637 RESID 5 (P): CA 62.283 62.283 62.598 -0.315 RESID 5 (P): CB 31.698 31.698 32.290 -0.592 RESID 6 (S): N 117.470 117.470 119.002 -1.532 RESID 6 (S): HA 4.240 4.240 4.491 -0.251 RESID 6 (S): C 176.008 176.008 174.618 1.390 RESID 6 (S): CA 58.251 58.251 58.093 0.158 RESID 6 (S): CB 62.779 62.779 63.597 -0.818 RESID 6 (S): H 8.303 8.303 8.442 -0.139 RESID 7 (V): N 120.063 120.063 119.219 0.844 RESID 7 (V): HA 4.277 4.277 4.322 -0.045 RESID 7 (V): C 173.746 173.746 175.566 -1.820 RESID 7 (V): CA 59.059 59.059 61.133 -2.075 RESID 7 (V): CB 32.029 32.029 32.162 -0.133 RESID 7 (V): H 8.733 8.733 8.621 0.112 RESID 8 (A): N 124.872 124.872 123.282 1.590 RESID 8 (A): HA 3.591 3.591 4.382 -0.791 RESID 8 (A): C 178.648 178.648 178.567 0.081 RESID 8 (A): CA 53.025 53.025 53.175 -0.150 RESID 8 (A): CB 17.314 17.314 18.224 -0.910 RESID 8 (A): H 6.818 6.818 7.748 -0.930 RESID 9 (G): N 112.849 112.849 112.060 0.789 RESID 9 (G): C 174.194 174.194 174.206 -0.012 RESID 9 (G): CA 44.924 44.924 45.122 -0.198 RESID 9 (G): H 8.488 8.488 9.045 -0.557 RESID 10 (L): N 122.262 122.262 121.662 0.600 RESID 10 (L): HA 4.357 4.357 4.616 -0.259 RESID 10 (L): C 176.409 176.409 175.748 0.661 RESID 10 (L): CA 53.604 53.604 53.282 0.322 RESID 10 (L): CB 42.775 42.775 43.209 -0.434 RESID 10 (L): H 7.247 7.247 7.631 -0.384 RESID 11 (D): N 118.831 118.831 117.977 0.854 RESID 11 (D): HA 4.743 4.743 4.693 0.050 RESID 11 (D): C 176.857 176.857 177.856 -0.999 RESID 11 (D): CA 52.446 52.446 54.859 -2.413 RESID 11 (D): CB 41.369 41.369 42.553 -1.184 RESID 11 (D): H 7.615 7.615 8.403 -0.788 RESID 12 (V): N 122.055 122.055 122.847 -0.792 RESID 12 (V): HA 3.233 3.233 3.620 -0.387 RESID 12 (V): C 177.022 177.022 177.566 -0.544 RESID 12 (V): CA 67.280 67.280 67.115 0.165 RESID 12 (V): CB 31.119 31.119 31.836 -0.717 RESID 12 (V): H 8.422 8.422 8.026 0.396 RESID 13 (D): N 121.428 121.428 119.462 1.966 RESID 13 (D): HA 4.201 4.201 4.282 -0.081 RESID 13 (D): C 179.002 179.002 177.929 1.073 RESID 13 (D): CA 57.970 57.970 58.224 -0.254 RESID 13 (D): CB 39.634 39.634 40.551 -0.917 RESID 13 (D): H 8.085 8.085 8.639 -0.554 RESID 14 (A): N 126.571 126.571 121.122 5.449 RESID 14 (A): HA 4.058 4.058 4.255 -0.197 RESID 14 (A): C 180.675 180.675 179.248 1.427 RESID 14 (A): CA 54.265 54.265 54.492 -0.227 RESID 14 (A): CB 18.472 18.472 18.314 0.158 RESID 14 (A): H 8.043 8.043 7.280 0.763 RESID 15 (A): N 124.633 124.633 121.273 3.360 RESID 15 (A): HA 3.747 3.747 4.034 -0.287 RESID 15 (A): C 178.507 178.507 179.468 -0.961 RESID 15 (A): CA 54.790 54.790 54.816 -0.025 RESID 15 (A): CB 17.976 17.976 18.138 -0.162 RESID 15 (A): H 8.580 8.580 7.953 0.627 RESID 16 (R): N 119.849 119.849 118.667 1.182 RESID 16 (R): HA 3.627 3.627 4.059 -0.432 RESID 16 (R): C 177.918 177.918 178.255 -0.337 RESID 16 (R): CA 60.134 60.134 59.445 0.689 RESID 16 (R): CB 29.714 29.714 30.262 -0.548 RESID 16 (R): H 8.538 8.538 8.375 0.163 RESID 17 (Q): N 119.457 119.457 118.643 0.814 RESID 17 (Q): HA 3.698 3.698 4.106 -0.408 RESID 17 (Q): C 177.352 177.352 178.650 -1.298 RESID 17 (Q): CA 58.233 58.233 58.964 -0.730 RESID 17 (Q): CB 27.813 27.813 28.512 -0.699 RESID 17 (Q): H 7.522 7.522 7.611 -0.089 RESID 18 (R): N 120.878 120.878 119.611 1.267 RESID 18 (R): HA 3.941 3.941 4.075 -0.134 RESID 18 (R): C 179.662 179.662 178.958 0.704 RESID 18 (R): CA 58.344 58.344 59.148 -0.804 RESID 18 (R): CB 29.466 29.466 30.125 -0.659 RESID 18 (R): H 7.977 7.977 7.812 0.165 RESID 19 (L): N 120.628 120.628 120.508 0.120 RESID 19 (L): HA 3.786 3.786 4.193 -0.407 RESID 19 (L): C 178.578 178.578 179.104 -0.526 RESID 19 (L): CA 57.985 57.985 58.676 -0.691 RESID 19 (L): CB 41.865 41.865 41.744 0.121 RESID 19 (L): H 7.829 7.829 7.817 0.011 RESID 20 (K): N 123.180 123.180 119.696 3.484 RESID 20 (K): HA 4.357 4.357 4.210 0.147 RESID 20 (K): C 181.925 181.925 179.623 2.302 RESID 20 (K): CA 59.467 59.467 59.378 0.089 RESID 20 (K): CB 31.946 31.946 31.869 0.077 RESID 20 (K): H 8.064 8.064 7.724 0.340 RESID 21 (D): N 124.388 124.388 120.034 4.354 RESID 21 (D): HA 4.266 4.266 4.516 -0.250 RESID 21 (D): C 177.281 177.281 176.833 0.448 RESID 21 (D): CA 56.941 56.941 56.692 0.249 RESID 21 (D): CB 40.294 40.294 41.083 -0.789 RESID 21 (D): H 8.756 8.756 7.887 0.869 RESID 22 (A): N 121.900 121.900 118.933 2.967 RESID 22 (A): HA 4.370 4.370 4.601 -0.231 RESID 22 (A): C 176.480 176.480 176.947 -0.467 RESID 22 (A): CA 51.289 51.289 51.498 -0.209 RESID 22 (A): CB 18.802 18.802 19.075 -0.273 RESID 22 (A): H 7.142 7.142 7.519 -0.377 RESID 23 (G): N 108.215 108.215 106.274 1.941 RESID 23 (G): C 174.288 174.288 174.532 -0.244 RESID 23 (G): CA 44.676 44.676 45.221 -0.545 RESID 23 (G): H 7.823 7.823 7.416 0.407 RESID 24 (F): N 120.200 120.200 119.193 1.007 RESID 24 (F): HA 4.214 4.214 4.744 -0.530 RESID 24 (F): C 175.608 175.608 174.979 0.629 RESID 24 (F): CA 58.729 58.729 57.443 1.286 RESID 24 (F): CB 38.972 38.972 40.436 -1.464 RESID 24 (F): H 7.576 7.576 8.058 -0.482 RESID 25 (Q): N 121.644 121.644 119.218 2.426 RESID 25 (Q): HA 4.336 4.336 4.632 -0.296 RESID 25 (Q): C 175.019 175.019 174.596 0.423 RESID 25 (Q): CA 54.510 54.510 55.207 -0.697 RESID 25 (Q): CB 31.222 31.222 32.233 -1.011 RESID 25 (Q): H 7.813 7.813 8.753 -0.940 RESID 26 (V): N 124.721 124.721 121.752 2.969 RESID 26 (V): HA 4.824 4.824 4.274 0.550 RESID 26 (V): C 176.574 176.574 175.489 1.085 RESID 26 (V): CA 60.217 60.217 60.509 -0.292 RESID 26 (V): CB 33.186 33.186 31.235 1.952 RESID 26 (V): H 8.580 8.580 8.497 0.083 RESID 27 (A): N 134.373 134.373 130.879 3.494 RESID 27 (A): HA 4.045 4.045 4.165 -0.120 RESID 27 (A): C 178.342 178.342 177.226 1.116 RESID 27 (A): CA 52.116 52.116 52.901 -0.785 RESID 27 (A): CB 18.472 18.472 19.758 -1.286 RESID 27 (A): H 8.379 8.379 7.996 0.383 RESID 28 (D): N 124.562 124.562 119.281 5.281 RESID 28 (D): HA 4.188 4.188 4.525 -0.337 RESID 28 (D): C 176.668 176.668 176.641 0.027 RESID 28 (D): CA 57.596 57.596 55.584 2.012 RESID 28 (D): CB 41.229 41.229 41.300 -0.071 RESID 28 (D): H 8.614 8.614 8.654 -0.040 RESID 29 (Q): N 118.753 118.753 120.409 -1.656 RESID 29 (Q): HA 4.486 4.486 4.390 0.096 RESID 29 (Q): C 177.261 177.261 175.107 2.154 RESID 29 (Q): CA 54.265 54.265 55.780 -1.515 RESID 29 (Q): CB 30.100 30.100 28.328 1.772 RESID 29 (Q): H 7.779 7.779 8.119 -0.340 RESID 30 (T): N 116.584 116.584 116.048 0.536 RESID 30 (T): HA 4.422 4.422 4.563 -0.141 RESID 30 (T): C 173.887 173.887 173.775 0.112 RESID 30 (T): CA 60.402 60.402 60.525 -0.123 RESID 30 (T): CB 70.054 70.054 70.445 -0.391 RESID 30 (T): H 8.167 8.167 7.901 0.266 RESID 31 (N): N 120.109 120.109 121.542 -1.433 RESID 31 (N): HA 4.941 4.941 4.960 -0.019 RESID 31 (N): C 173.981 173.981 173.876 0.105 RESID 31 (N): CA 51.206 51.206 52.324 -1.118 RESID 31 (N): CB 41.697 41.697 40.400 1.297 RESID 31 (N): H 8.284 8.284 8.365 -0.081 RESID 32 (S): N 123.634 123.634 119.986 3.648 RESID 32 (S): HA 5.032 5.032 5.215 -0.183 RESID 32 (S): C 174.099 174.099 173.871 0.228 RESID 32 (S): CA 57.596 57.596 57.074 0.522 RESID 32 (S): CB 63.862 63.862 65.276 -1.414 RESID 32 (S): H 8.479 8.479 8.481 -0.002 RESID 33 (V): N 121.104 121.104 117.680 3.424 RESID 33 (V): HA 4.474 4.474 4.601 -0.127 RESID 33 (V): C 174.406 174.406 174.281 0.125 RESID 33 (V): CA 58.438 58.438 59.730 -1.292 RESID 33 (V): CB 35.170 35.170 35.193 -0.023 RESID 33 (V): H 8.730 8.730 8.586 0.144 RESID 34 (N): N 123.720 123.720 122.001 1.719 RESID 34 (N): HA 4.843 4.843 5.475 -0.632 RESID 34 (N): C 175.443 175.443 174.946 0.497 RESID 34 (N): CA 53.438 53.438 53.800 -0.362 RESID 34 (N): CB 37.567 37.567 39.277 -1.710 RESID 34 (N): H 8.282 8.282 8.651 -0.369 RESID 35 (S): N 120.866 120.866 117.017 3.849 RESID 35 (S): HA 4.292 4.292 4.672 -0.380 RESID 35 (S): C 172.214 172.214 173.546 -1.332 RESID 35 (S): CA 58.531 58.531 57.578 0.953 RESID 35 (S): CB 63.114 63.114 64.498 -1.384 RESID 35 (S): H 7.987 7.987 8.247 -0.260 RESID 36 (S): N 119.438 119.438 116.032 3.406 RESID 36 (S): HA 4.266 4.266 4.511 -0.245 RESID 36 (S): C 175.254 175.254 172.840 2.414 RESID 36 (S): CA 58.195 58.195 58.442 -0.247 RESID 36 (S): CB 63.145 63.145 63.127 0.018 RESID 36 (S): H 7.972 7.972 8.525 -0.553 RESID 37 (A): N 128.628 128.628 122.969 5.659 RESID 37 (A): HA 4.058 4.058 4.561 -0.503 RESID 37 (A): C 177.918 177.918 175.816 2.102 RESID 37 (A): CA 51.713 51.713 50.114 1.599 RESID 37 (A): CB 18.720 18.720 21.706 -2.986 RESID 37 (A): H 8.386 8.386 7.471 0.915 RESID 38 (K): N 125.515 125.515 120.297 5.218 RESID 38 (K): HA 3.812 3.812 4.422 -0.610 RESID 38 (K): C 174.854 174.854 176.035 -1.181 RESID 38 (K): CA 56.567 56.567 55.467 1.100 RESID 38 (K): CB 32.277 32.277 33.583 -1.306 RESID 38 (K): H 8.320 8.320 8.510 -0.190 RESID 39 (Y): N 124.088 124.088 127.787 -3.699 RESID 39 (Y): HA 3.555 3.555 4.353 -0.798 RESID 39 (Y): C 177.328 177.328 176.753 0.575 RESID 39 (Y): CA 59.934 59.934 59.047 0.887 RESID 39 (Y): CB 38.517 38.517 38.659 -0.142 RESID 39 (Y): H 8.248 8.248 8.731 -0.483 RESID 40 (G): N 117.795 117.795 114.245 3.550 RESID 40 (G): C 173.534 173.534 173.096 0.438 RESID 40 (G): CA 45.251 45.251 44.715 0.536 RESID 40 (G): H 8.454 8.454 8.398 0.056 RESID 41 (E): N 124.175 124.175 122.352 1.823 RESID 41 (E): HA 3.954 3.954 4.699 -0.745 RESID 41 (E): C 176.103 176.103 175.680 0.423 RESID 41 (E): CA 56.754 56.754 55.318 1.436 RESID 41 (E): CB 30.871 30.871 31.111 -0.240 RESID 41 (E): H 7.930 7.930 7.605 0.325 RESID 42 (V): N 126.109 126.109 127.103 -0.994 RESID 42 (V): HA 3.967 3.967 3.925 0.042 RESID 42 (V): C 177.682 177.682 176.107 1.575 RESID 42 (V): CA 63.606 63.606 63.188 0.417 RESID 42 (V): CB 31.119 31.119 30.388 0.731 RESID 42 (V): H 8.409 8.409 8.371 0.038 RESID 43 (V): N 123.554 123.554 122.747 0.807 RESID 43 (V): HA 4.305 4.305 4.478 -0.173 RESID 43 (V): C 175.419 175.419 175.756 -0.337 RESID 43 (V): CA 60.217 60.217 61.648 -1.431 RESID 43 (V): CB 32.855 32.855 32.590 0.265 RESID 43 (V): H 8.738 8.738 7.810 0.928 RESID 44 (G): N 110.450 110.450 109.981 0.469 RESID 44 (G): C 171.271 171.271 172.126 -0.855 RESID 44 (G): CA 44.676 44.676 44.745 -0.069 RESID 44 (G): H 7.344 7.344 7.853 -0.509 RESID 45 (T): N 109.623 109.623 114.883 -5.260 RESID 45 (T): HA 4.912 4.912 5.166 -0.254 RESID 45 (T): C 173.039 173.039 174.064 -1.025 RESID 45 (T): CA 58.852 58.852 59.861 -1.009 RESID 45 (T): CB 72.373 72.373 71.919 0.453 RESID 45 (T): H 8.005 8.005 7.903 0.102 RESID 46 (S): N 115.547 115.547 116.885 -1.338 RESID 46 (S): HA 4.396 4.396 4.501 -0.105 RESID 46 (S): CA 54.603 54.603 61.170 -6.567 RESID 46 (S): CB 64.891 64.891 61.927 2.964 RESID 46 (S): H 8.467 8.467 8.342 0.125 RESID 47 (P): HA 4.724 4.724 4.391 0.333 RESID 47 (P): C 174.783 174.783 175.708 -0.925 RESID 47 (P): CA 63.020 63.020 62.937 0.083 RESID 47 (P): CB 35.087 35.087 31.975 3.112 RESID 48 (S): N 115.136 115.136 116.445 -1.309 RESID 48 (S): HA 3.864 3.864 4.568 -0.704 RESID 48 (S): C 173.086 173.086 174.944 -1.858 RESID 48 (S): CA 56.754 56.754 57.287 -0.533 RESID 48 (S): CB 64.763 64.763 65.297 -0.534 RESID 48 (S): H 8.286 8.286 8.133 0.153 RESID 49 (G): N 112.028 112.028 112.855 -0.827 RESID 49 (G): C 173.604 173.604 173.836 -0.232 RESID 49 (G): CA 44.841 44.841 46.267 -1.426 RESID 49 (G): H 8.727 8.727 8.743 -0.016 RESID 50 (Q): N 125.944 125.944 126.121 -0.177 RESID 50 (Q): HA 4.611 4.611 4.446 0.165 RESID 50 (Q): C 175.513 175.513 174.693 0.820 RESID 50 (Q): CA 55.726 55.726 55.235 0.491 RESID 50 (Q): CB 30.287 30.287 28.597 1.690 RESID 50 (Q): H 8.317 8.317 8.306 0.011 RESID 51 (T): N 121.904 121.904 118.067 3.837 RESID 51 (T): HA 4.512 4.512 4.598 -0.086 RESID 51 (T): C 172.968 172.968 173.635 -0.667 RESID 51 (T): CA 59.747 59.747 60.964 -1.217 RESID 51 (T): CB 69.193 69.193 71.653 -2.460 RESID 51 (T): H 8.676 8.676 8.176 0.500 RESID 52 (I): N 125.386 125.386 124.510 0.876 RESID 52 (I): HA 4.245 4.245 4.446 -0.201 RESID 52 (I): CA 58.812 58.812 58.935 -0.123 RESID 52 (I): CB 39.078 39.078 38.508 0.570 RESID 52 (I): H 7.932 7.932 8.622 -0.690 RESID 53 (P): HA 3.987 3.987 4.722 -0.735 RESID 53 (P): C 177.611 177.611 177.242 0.369 RESID 53 (P): CA 63.950 63.950 63.478 0.472 RESID 53 (P): CB 32.060 32.060 32.067 -0.007 RESID 54 (G): N 112.497 112.497 111.863 0.634 RESID 54 (G): C 174.123 174.123 174.408 -0.285 RESID 54 (G): CA 45.366 45.366 45.105 0.261 RESID 54 (G): H 7.868 7.868 8.840 -0.972 RESID 55 (S): N 116.653 116.653 116.482 0.171 RESID 55 (S): HA 4.253 4.253 4.846 -0.593 RESID 55 (S): C 172.261 172.261 173.742 -1.481 RESID 55 (S): CA 59.467 59.467 57.405 2.062 RESID 55 (S): CB 64.049 64.049 64.836 -0.787 RESID 55 (S): H 7.412 7.412 8.258 -0.846 RESID 56 (I): N 122.704 122.704 123.649 -0.945 RESID 56 (I): HA 4.129 4.129 4.318 -0.189 RESID 56 (I): C 176.338 176.338 174.953 1.385 RESID 56 (I): CA 61.711 61.711 60.508 1.203 RESID 56 (I): CB 38.611 38.611 37.805 0.806 RESID 56 (I): H 8.139 8.139 8.269 -0.130 RESID 57 (V): N 131.677 131.677 128.407 3.270 RESID 57 (V): HA 4.396 4.396 4.278 0.118 RESID 57 (V): C 174.382 174.382 174.805 -0.423 RESID 57 (V): CA 60.963 60.963 61.291 -0.328 RESID 57 (V): CB 34.589 34.589 32.731 1.857 RESID 57 (V): H 8.851 8.851 8.616 0.235 RESID 58 (T): N 125.399 125.399 123.407 1.992 RESID 58 (T): HA 4.551 4.551 4.616 -0.065 RESID 58 (T): C 174.712 174.712 173.334 1.378 RESID 58 (T): CA 61.431 61.431 61.417 0.014 RESID 58 (T): CB 69.661 69.661 70.251 -0.591 RESID 58 (T): H 8.745 8.745 8.574 0.171 RESID 59 (I): N 132.342 132.342 126.657 5.685 RESID 59 (I): HA 3.578 3.578 4.207 -0.629 RESID 59 (I): C 173.675 173.675 174.494 -0.819 RESID 59 (I): CA 62.927 62.927 60.937 1.990 RESID 59 (I): CB 38.394 38.394 38.564 -0.170 RESID 59 (I): H 9.185 9.185 8.823 0.362 RESID 60 (Q): N 127.338 127.338 128.090 -0.752 RESID 60 (Q): HA 5.142 5.142 5.377 -0.235 RESID 60 (Q): C 176.008 176.008 174.491 1.517 RESID 60 (Q): CA 52.612 52.612 53.970 -1.358 RESID 60 (Q): CB 28.887 28.887 32.719 -3.832 RESID 60 (Q): H 8.290 8.290 8.949 -0.659 RESID 61 (I): N 120.103 120.103 120.220 -0.117 RESID 61 (I): HA 5.045 5.045 5.178 -0.133 RESID 61 (I): C 173.392 173.392 174.364 -0.972 RESID 61 (I): CA 57.572 57.572 57.871 -0.299 RESID 61 (I): CB 41.977 41.977 41.990 -0.013 RESID 61 (I): H 8.750 8.750 7.946 0.804 RESID 62 (S): N 116.310 116.310 116.071 0.239 RESID 62 (S): HA 4.438 4.438 5.195 -0.757 RESID 62 (S): C 177.140 177.140 174.911 2.229 RESID 62 (S): CA 57.035 57.035 56.217 0.818 RESID 62 (S): CB 62.830 62.830 64.378 -1.548 RESID 62 (S): H 8.343 8.343 8.100 0.243 RESID 63 (N): N 128.919 128.919 123.389 5.530 RESID 63 (N): HA 4.577 4.577 5.213 -0.636 RESID 63 (N): C 176.645 176.645 174.562 2.083 RESID 63 (N): CA 52.742 52.742 52.304 0.438 RESID 63 (N): CB 39.105 39.105 39.426 -0.321 RESID 63 (N): H 8.805 8.805 8.874 -0.069 RESID 64 (G): N 111.519 111.519 110.882 0.637 RESID 64 (G): C 173.227 173.227 173.637 -0.410 RESID 64 (G): CA 46.052 46.052 45.009 1.043 RESID 64 (G): H 8.676 8.676 8.452 0.224 N HA C CA CB H RESID 3 (R): 4.981 0.224 1.116 -1.372 1.259 -0.537 RESID 4 (V): 6.639 -0.554 ----- -0.320 -0.597 0.316 RESID 5 (P): ----- -0.321 -0.637 -0.315 -0.592 ----- RESID 6 (S): -1.532 -0.251 1.390 0.158 -0.818 -0.139 RESID 7 (V): 0.844 -0.045 -1.820 -2.075 -0.133 0.112 RESID 8 (A): 1.590 -0.791 0.081 -0.150 -0.910 -0.930 RESID 9 (G): 0.789 ----- -0.012 -0.198 ----- -0.557 RESID 10 (L): 0.600 -0.259 0.661 0.322 -0.434 -0.384 RESID 11 (D): 0.854 0.050 -0.999 -2.413 -1.184 -0.788 RESID 12 (V): -0.792 -0.387 -0.544 0.165 -0.717 0.396 RESID 13 (D): 1.966 -0.081 1.073 -0.254 -0.917 -0.554 RESID 14 (A): 5.449 -0.197 1.427 -0.227 0.158 0.763 RESID 15 (A): 3.360 -0.287 -0.961 -0.025 -0.162 0.627 RESID 16 (R): 1.182 -0.432 -0.337 0.689 -0.548 0.163 RESID 17 (Q): 0.814 -0.408 -1.298 -0.730 -0.699 -0.089 RESID 18 (R): 1.267 -0.134 0.704 -0.804 -0.659 0.165 RESID 19 (L): 0.120 -0.407 -0.526 -0.691 0.121 0.011 RESID 20 (K): 3.484 0.147 2.302 0.089 0.077 0.340 RESID 21 (D): 4.354 -0.250 0.448 0.249 -0.789 0.869 RESID 22 (A): 2.967 -0.231 -0.467 -0.209 -0.273 -0.377 RESID 23 (G): 1.941 ----- -0.244 -0.545 ----- 0.407 RESID 24 (F): 1.007 -0.530 0.629 1.286 -1.464 -0.482 RESID 25 (Q): 2.426 -0.296 0.423 -0.697 -1.011 -0.940 RESID 26 (V): 2.969 0.550 1.085 -0.292 1.952 0.083 RESID 27 (A): 3.494 -0.120 1.116 -0.785 -1.286 0.383 RESID 28 (D): 5.281 -0.337 0.027 2.012 -0.071 -0.040 RESID 29 (Q): -1.656 0.096 2.154 -1.515 1.772 -0.340 RESID 30 (T): 0.536 -0.141 0.112 -0.123 -0.391 0.266 RESID 31 (N): -1.433 -0.019 0.105 -1.118 1.297 -0.081 RESID 32 (S): 3.648 -0.183 0.228 0.522 -1.414 -0.002 RESID 33 (V): 3.424 -0.127 0.125 -1.292 -0.023 0.144 RESID 34 (N): 1.719 -0.632 0.497 -0.362 -1.710 -0.369 RESID 35 (S): 3.849 -0.380 -1.332 0.953 -1.384 -0.260 RESID 36 (S): 3.406 -0.245 2.414 -0.247 0.018 -0.553 RESID 37 (A): 5.659 -0.503 2.102 1.599 -2.986 0.915 RESID 38 (K): 5.218 -0.610 -1.181 1.100 -1.306 -0.190 RESID 39 (Y): -3.699 -0.798 0.575 0.887 -0.142 -0.483 RESID 40 (G): 3.550 ----- 0.438 0.536 ----- 0.056 RESID 41 (E): 1.823 -0.745 0.423 1.436 -0.240 0.325 RESID 42 (V): -0.994 0.042 1.575 0.417 0.731 0.038 RESID 43 (V): 0.807 -0.173 -0.337 -1.431 0.265 0.928 RESID 44 (G): 0.469 ----- -0.855 -0.069 ----- -0.509 RESID 45 (T): -5.260 -0.254 -1.025 -1.009 0.453 0.102 RESID 46 (S): -1.338 -0.105 ----- -6.567 2.964 0.125 RESID 47 (P): ----- 0.333 -0.925 0.083 3.112 ----- RESID 48 (S): -1.309 -0.704 -1.858 -0.533 -0.534 0.153 RESID 49 (G): -0.827 ----- -0.232 -1.426 ----- -0.016 RESID 50 (Q): -0.177 0.165 0.820 0.491 1.690 0.011 RESID 51 (T): 3.837 -0.086 -0.667 -1.217 -2.460 0.500 RESID 52 (I): 0.876 -0.201 ----- -0.123 0.570 -0.690 RESID 53 (P): ----- -0.735 0.369 0.472 -0.007 ----- RESID 54 (G): 0.634 ----- -0.285 0.261 ----- -0.972 RESID 55 (S): 0.171 -0.593 -1.481 2.062 -0.787 -0.846 RESID 56 (I): -0.945 -0.189 1.385 1.203 0.806 -0.130 RESID 57 (V): 3.270 0.118 -0.423 -0.328 1.857 0.235 RESID 58 (T): 1.992 -0.065 1.378 0.014 -0.591 0.171 RESID 59 (I): 5.685 -0.629 -0.819 1.990 -0.170 0.362 RESID 60 (Q): -0.752 -0.235 1.517 -1.358 -3.832 -0.659 RESID 61 (I): -0.117 -0.133 -0.972 -0.299 -0.013 0.804 RESID 62 (S): 0.239 -0.757 2.229 0.818 -1.548 0.243 RESID 63 (N): 5.530 -0.636 2.083 0.438 -0.321 -0.069 RESID 64 (G): 0.637 ----- -0.410 1.043 ----- 0.224 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 60 Average Difference: -1.584 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 70 Average Difference: 0.211 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 60 Average Difference: -0.190 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 63 Average Difference: 0.154 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 56 Average Difference: 0.266 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 60 Average Difference: 0.024 +/- 0.475 ppm