For BMRB entry 25158: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 113.917 2.783 RESID 2 (T): HA 4.313 4.313 4.421 -0.108 RESID 2 (T): C 173.968 173.968 173.291 0.677 RESID 2 (T): CA 62.326 62.326 61.608 0.718 RESID 2 (T): CB 70.154 70.154 69.933 0.221 RESID 2 (T): H 8.657 8.657 8.077 0.580 RESID 3 (K): N 125.500 125.500 123.878 1.622 RESID 3 (K): HA 4.065 4.065 4.126 -0.061 RESID 3 (K): C 174.926 174.926 175.215 -0.289 RESID 3 (K): CA 56.839 56.839 56.613 0.226 RESID 3 (K): CB 32.777 32.777 31.355 1.422 RESID 3 (K): H 8.318 8.318 8.428 -0.110 RESID 4 (L): N 127.473 127.473 125.101 2.372 RESID 4 (L): HA 4.483 4.483 4.307 0.176 RESID 4 (L): C 174.734 174.734 175.907 -1.173 RESID 4 (L): CA 53.259 53.259 53.798 -0.539 RESID 4 (L): CB 40.929 40.929 44.324 -3.395 RESID 4 (L): H 7.726 7.726 7.968 -0.242 RESID 5 (Y): N 123.074 123.074 125.037 -1.963 RESID 5 (Y): HA 3.623 3.623 4.438 -0.815 RESID 5 (Y): C 175.406 175.406 176.648 -1.242 RESID 5 (Y): CA 61.812 61.812 58.870 2.942 RESID 5 (Y): CB 39.110 39.110 36.235 2.875 RESID 5 (Y): H 7.816 7.816 8.771 -0.955 RESID 6 (G): N 108.614 108.614 113.929 -5.315 RESID 6 (G): C 172.585 172.585 173.548 -0.963 RESID 6 (G): CA 45.387 45.387 44.739 0.648 RESID 6 (G): H 8.915 8.915 8.128 0.787 RESID 7 (D): N 118.023 118.023 124.203 -6.180 RESID 7 (D): HA 4.984 4.984 4.941 0.043 RESID 7 (D): C 177.806 177.806 177.665 0.141 RESID 7 (D): CA 52.192 52.192 53.426 -1.234 RESID 7 (D): CB 39.150 39.150 40.371 -1.222 RESID 7 (D): H 7.976 7.976 7.951 0.025 RESID 8 (V): N 120.293 120.293 121.178 -0.885 RESID 8 (V): HA 3.983 3.983 4.127 -0.144 RESID 8 (V): C 175.717 175.717 176.785 -1.068 RESID 8 (V): CA 63.446 63.446 63.169 0.277 RESID 8 (V): CB 31.271 31.271 31.688 -0.417 RESID 8 (V): H 8.156 8.156 8.264 -0.108 RESID 9 (N): N 115.226 115.226 117.545 -2.319 RESID 9 (N): HA 4.989 4.989 4.575 0.414 RESID 9 (N): C 174.626 174.626 175.349 -0.723 RESID 9 (N): CA 50.950 50.950 53.422 -2.473 RESID 9 (N): CB 37.701 37.701 38.436 -0.735 RESID 9 (N): H 8.008 8.008 8.066 -0.058 RESID 10 (D): N 115.600 115.600 117.417 -1.817 RESID 10 (D): HA 4.436 4.436 4.475 -0.039 RESID 10 (D): C 175.125 175.125 175.359 -0.234 RESID 10 (D): CA 56.235 56.235 55.470 0.765 RESID 10 (D): CB 40.200 40.200 39.721 0.479 RESID 10 (D): H 7.374 7.374 8.263 -0.889 RESID 11 (D): N 118.402 118.402 117.231 1.171 RESID 11 (D): HA 4.817 4.817 4.668 0.149 RESID 11 (D): C 178.299 178.299 176.930 1.369 RESID 11 (D): CA 52.821 52.821 53.109 -0.288 RESID 11 (D): CB 41.114 41.114 41.594 -0.480 RESID 11 (D): H 8.801 8.801 8.592 0.209 RESID 12 (G): N 112.353 112.353 109.416 2.937 RESID 12 (G): C 173.284 173.284 173.977 -0.693 RESID 12 (G): CA 45.624 45.624 45.289 0.335 RESID 12 (G): H 10.293 10.293 8.722 1.571 RESID 13 (K): N 118.118 118.118 119.001 -0.883 RESID 13 (K): HA 4.659 4.659 4.498 0.161 RESID 13 (K): C 175.595 175.595 174.640 0.955 RESID 13 (K): CA 53.758 53.758 55.592 -1.834 RESID 13 (K): CB 36.339 36.339 36.248 0.091 RESID 13 (K): H 7.848 7.848 8.828 -0.980 RESID 14 (V): N 126.591 126.591 123.601 2.990 RESID 14 (V): HA 4.755 4.755 4.073 0.682 RESID 14 (V): C 175.052 175.052 174.940 0.112 RESID 14 (V): CA 62.070 62.070 62.658 -0.588 RESID 14 (V): CB 31.455 31.455 31.312 0.143 RESID 14 (V): H 9.109 9.109 8.505 0.604 RESID 15 (N): N 126.287 126.287 126.010 0.277 RESID 15 (N): HA 4.815 4.815 4.945 -0.130 RESID 15 (N): C 176.340 176.340 176.031 0.309 RESID 15 (N): CA 52.275 52.275 51.454 0.821 RESID 15 (N): CB 39.220 39.220 41.648 -2.429 RESID 15 (N): H 10.071 10.071 9.156 0.915 RESID 16 (S): N 113.168 113.168 115.796 -2.628 RESID 16 (S): HA 4.047 4.047 4.250 -0.203 RESID 16 (S): C 176.197 176.197 175.589 0.608 RESID 16 (S): CA 62.681 62.681 61.205 1.476 RESID 16 (S): CB 62.681 62.681 63.088 -0.407 RESID 16 (S): H 8.825 8.825 8.861 -0.036 RESID 17 (T): N 119.391 119.391 116.434 2.957 RESID 17 (T): HA 3.983 3.983 4.052 -0.069 RESID 17 (T): C 177.149 177.149 176.314 0.835 RESID 17 (T): CA 66.791 66.791 66.319 0.472 RESID 17 (T): CB 67.757 67.757 68.356 -0.599 RESID 17 (T): H 7.946 7.946 8.273 -0.327 RESID 18 (D): N 120.318 120.318 121.592 -1.274 RESID 18 (D): HA 4.370 4.370 4.457 -0.087 RESID 18 (D): C 177.168 177.168 177.676 -0.508 RESID 18 (D): CA 58.914 58.914 57.639 1.274 RESID 18 (D): CB 42.162 42.162 40.275 1.887 RESID 18 (D): H 7.995 7.995 7.868 0.127 RESID 19 (A): N 120.191 120.191 123.229 -3.038 RESID 19 (A): HA 4.048 4.048 4.060 -0.012 RESID 19 (A): C 179.549 179.549 178.922 0.627 RESID 19 (A): CA 55.413 55.413 55.278 0.135 RESID 19 (A): CB 17.313 17.313 18.654 -1.341 RESID 19 (A): H 7.085 7.085 7.475 -0.390 RESID 20 (V): N 120.613 120.613 118.638 1.975 RESID 20 (V): HA 3.611 3.611 3.642 -0.031 RESID 20 (V): C 178.153 178.153 177.538 0.615 RESID 20 (V): CA 66.767 66.767 65.326 1.441 RESID 20 (V): CB 31.868 31.868 31.712 0.156 RESID 20 (V): H 7.835 7.835 7.478 0.357 RESID 21 (A): N 121.767 121.767 122.440 -0.673 RESID 21 (A): HA 4.062 4.062 4.069 -0.007 RESID 21 (A): C 179.298 179.298 179.470 -0.172 RESID 21 (A): CA 55.244 55.244 55.255 -0.011 RESID 21 (A): CB 17.789 17.789 18.227 -0.438 RESID 21 (A): H 7.804 7.804 7.923 -0.119 RESID 22 (L): N 117.555 117.555 119.689 -2.134 RESID 22 (L): HA 4.146 4.146 4.056 0.089 RESID 22 (L): C 177.914 177.914 178.461 -0.547 RESID 22 (L): CA 57.693 57.693 57.396 0.297 RESID 22 (L): CB 41.515 41.515 41.748 -0.233 RESID 22 (L): H 8.619 8.619 7.841 0.778 RESID 23 (K): N 120.335 120.335 118.627 1.708 RESID 23 (K): HA 3.919 3.919 3.977 -0.058 RESID 23 (K): C 177.731 177.731 178.864 -1.133 RESID 23 (K): CA 60.337 60.337 59.798 0.539 RESID 23 (K): CB 32.098 32.098 32.202 -0.104 RESID 23 (K): H 8.230 8.230 7.847 0.383 RESID 24 (R): N 116.831 116.831 118.243 -1.412 RESID 24 (R): HA 3.959 3.959 4.063 -0.104 RESID 24 (R): C 178.616 178.616 178.471 0.145 RESID 24 (R): CA 59.957 59.957 59.028 0.929 RESID 24 (R): CB 29.563 29.563 30.012 -0.449 RESID 24 (R): H 7.927 7.927 7.462 0.465 RESID 25 (Y): N 120.960 120.960 121.508 -0.548 RESID 25 (Y): HA 4.210 4.210 4.249 -0.039 RESID 25 (Y): C 179.465 179.465 178.529 0.936 RESID 25 (Y): CA 61.845 61.845 61.667 0.178 RESID 25 (Y): CB 39.065 39.065 38.446 0.619 RESID 25 (Y): H 8.321 8.321 7.602 0.719 RESID 26 (V): N 120.405 120.405 120.168 0.237 RESID 26 (V): HA 3.774 3.774 3.698 0.076 RESID 26 (V): C 177.826 177.826 177.315 0.511 RESID 26 (V): CA 65.440 65.440 66.582 -1.142 RESID 26 (V): CB 31.557 31.557 31.323 0.234 RESID 26 (V): H 8.803 8.803 8.469 0.334 RESID 27 (L): N 119.247 119.247 117.166 2.081 RESID 27 (L): HA 4.276 4.276 4.153 0.123 RESID 27 (L): C 176.753 176.753 176.383 0.370 RESID 27 (L): CA 55.675 55.675 54.999 0.676 RESID 27 (L): CB 41.593 41.593 41.892 -0.299 RESID 27 (L): H 7.898 7.898 7.342 0.556 RESID 28 (R): N 116.082 116.082 117.168 -1.086 RESID 28 (R): HA 4.114 4.114 3.829 0.285 RESID 28 (R): C 176.521 176.521 176.209 0.312 RESID 28 (R): CA 56.154 56.154 57.009 -0.855 RESID 28 (R): CB 27.471 27.471 26.907 0.564 RESID 28 (R): H 7.993 7.993 7.896 0.097 RESID 29 (S): N 113.579 113.579 115.097 -1.518 RESID 29 (S): HA 4.305 4.305 4.397 -0.092 RESID 29 (S): C 175.368 175.368 175.354 0.014 RESID 29 (S): CA 59.699 59.699 59.297 0.402 RESID 29 (S): CB 63.908 63.908 63.927 -0.019 RESID 29 (S): H 8.094 8.094 7.903 0.191 RESID 30 (G): N 109.920 109.920 109.197 0.723 RESID 30 (G): C 174.115 174.115 173.741 0.374 RESID 30 (G): CA 45.771 45.771 44.656 1.115 RESID 30 (G): H 8.577 8.577 8.330 0.247 RESID 31 (I): N 119.084 119.084 120.458 -1.374 RESID 31 (I): HA 4.358 4.358 4.356 0.002 RESID 31 (I): C 174.392 174.392 175.095 -0.703 RESID 31 (I): CA 60.246 60.246 60.388 -0.142 RESID 31 (I): CB 39.579 39.579 39.374 0.204 RESID 31 (I): H 7.387 7.387 7.778 -0.391 RESID 32 (S): N 120.582 120.582 124.464 -3.882 RESID 32 (S): HA 4.845 4.845 4.707 0.138 RESID 32 (S): C 173.891 173.891 174.232 -0.341 RESID 32 (S): CA 57.603 57.603 57.993 -0.390 RESID 32 (S): CB 63.849 63.849 63.043 0.806 RESID 32 (S): H 8.339 8.339 8.575 -0.236 RESID 33 (I): N 116.629 116.629 120.872 -4.243 RESID 33 (I): HA 4.633 4.633 4.582 0.051 RESID 33 (I): C 174.195 174.195 174.306 -0.111 RESID 33 (I): CA 59.112 59.112 59.389 -0.277 RESID 33 (I): CB 42.582 42.582 40.388 2.194 RESID 33 (I): H 7.873 7.873 7.854 0.019 RESID 34 (N): N 118.342 118.342 120.548 -2.206 RESID 34 (N): HA 4.736 4.736 4.885 -0.149 RESID 34 (N): C 176.217 176.217 176.217 0.000 RESID 34 (N): CA 52.186 52.186 52.560 -0.374 RESID 34 (N): CB 36.499 36.499 38.228 -1.729 RESID 34 (N): H 8.839 8.839 8.277 0.562 RESID 35 (T): N 116.120 116.120 116.166 -0.046 RESID 35 (T): HA 3.559 3.559 3.761 -0.202 RESID 35 (T): C 177.347 177.347 175.898 1.449 RESID 35 (T): CA 64.686 64.686 66.524 -1.838 RESID 35 (T): CB 67.758 67.758 68.790 -1.032 RESID 35 (T): H 7.939 7.939 7.762 0.177 RESID 36 (D): N 123.528 123.528 120.687 2.841 RESID 36 (D): HA 4.420 4.420 4.451 -0.031 RESID 36 (D): C 177.752 177.752 177.459 0.293 RESID 36 (D): CA 57.074 57.074 57.230 -0.156 RESID 36 (D): CB 39.898 39.898 40.712 -0.814 RESID 36 (D): H 7.980 7.980 8.753 -0.773 RESID 37 (N): N 115.690 115.690 116.798 -1.108 RESID 37 (N): HA 4.266 4.266 4.601 -0.335 RESID 37 (N): C 175.589 175.589 176.981 -1.392 RESID 37 (N): CA 52.560 52.560 54.834 -2.274 RESID 37 (N): CB 37.963 37.963 38.906 -0.942 RESID 37 (N): H 7.251 7.251 7.656 -0.405 RESID 38 (A): N 119.560 119.560 122.675 -3.115 RESID 38 (A): HA 4.080 4.080 4.031 0.049 RESID 38 (A): C 173.638 173.638 177.435 -3.797 RESID 38 (A): CA 52.220 52.220 54.100 -1.880 RESID 38 (A): CB 22.871 22.871 18.774 4.097 RESID 38 (A): H 7.142 7.142 7.935 -0.793 RESID 39 (D): N 115.003 115.003 119.201 -4.198 RESID 39 (D): HA 4.940 4.940 4.654 0.286 RESID 39 (D): C 177.163 177.163 176.950 0.213 RESID 39 (D): CA 52.171 52.171 54.955 -2.784 RESID 39 (D): CB 38.946 38.946 39.930 -0.984 RESID 39 (D): H 7.096 7.096 7.804 -0.708 RESID 40 (L): N 123.245 123.245 125.373 -2.128 RESID 40 (L): HA 4.071 4.071 4.102 -0.031 RESID 40 (L): C 175.865 175.865 177.620 -1.755 RESID 40 (L): CA 56.593 56.593 56.365 0.228 RESID 40 (L): CB 41.929 41.929 42.440 -0.511 RESID 40 (L): H 8.572 8.572 8.038 0.534 RESID 41 (N): N 112.723 112.723 114.253 -1.530 RESID 41 (N): HA 4.999 4.999 4.884 0.115 RESID 41 (N): C 173.846 173.846 175.414 -1.568 RESID 41 (N): CA 51.233 51.233 52.072 -0.839 RESID 41 (N): CB 37.395 37.395 39.385 -1.990 RESID 41 (N): H 8.004 8.004 7.953 0.051 RESID 42 (E): N 115.798 115.798 115.233 0.565 RESID 42 (E): HA 3.952 3.952 4.224 -0.272 RESID 42 (E): C 175.172 175.172 175.438 -0.266 RESID 42 (E): CA 57.351 57.351 57.434 -0.083 RESID 42 (E): CB 28.221 28.221 26.955 1.266 RESID 42 (E): H 7.642 7.642 8.585 -0.943 RESID 43 (D): N 117.453 117.453 117.107 0.346 RESID 43 (D): HA 4.839 4.839 4.504 0.335 RESID 43 (D): C 178.129 178.129 177.386 0.743 RESID 43 (D): CA 52.638 52.638 53.764 -1.126 RESID 43 (D): CB 41.214 41.214 40.976 0.238 RESID 43 (D): H 8.473 8.473 8.839 -0.366 RESID 44 (G): N 112.490 112.490 107.537 4.953 RESID 44 (G): C 173.717 173.717 173.635 0.082 RESID 44 (G): CA 45.317 45.317 44.829 0.488 RESID 44 (G): H 10.139 10.139 8.630 1.509 RESID 45 (R): N 118.154 118.154 118.291 -0.137 RESID 45 (R): HA 4.788 4.788 4.743 0.045 RESID 45 (R): C 175.602 175.602 174.051 1.551 RESID 45 (R): CA 53.832 53.832 54.131 -0.299 RESID 45 (R): CB 33.664 33.664 32.867 0.798 RESID 45 (R): H 7.994 7.994 8.701 -0.707 RESID 46 (V): N 126.392 126.392 123.093 3.299 RESID 46 (V): HA 4.790 4.790 4.538 0.252 RESID 46 (V): C 174.644 174.644 175.506 -0.862 RESID 46 (V): CA 61.729 61.729 62.422 -0.693 RESID 46 (V): CB 31.666 31.666 30.256 1.410 RESID 46 (V): H 9.115 9.115 8.631 0.484 RESID 47 (N): N 126.737 126.737 125.124 1.613 RESID 47 (N): HA 4.875 4.875 5.041 -0.166 RESID 47 (N): C 176.467 176.467 176.325 0.142 RESID 47 (N): CA 52.040 52.040 51.098 0.942 RESID 47 (N): CB 39.187 39.187 40.183 -0.996 RESID 47 (N): H 10.077 10.077 8.996 1.081 RESID 48 (S): N 113.409 113.409 116.216 -2.807 RESID 48 (S): HA 4.086 4.086 4.199 -0.113 RESID 48 (S): C 176.671 176.671 176.146 0.525 RESID 48 (S): CA 62.375 62.375 62.395 -0.021 RESID 48 (S): CB 62.375 62.375 62.325 0.050 RESID 48 (S): H 8.936 8.936 8.727 0.209 RESID 49 (T): N 121.885 121.885 119.461 2.424 RESID 49 (T): HA 4.112 4.112 3.981 0.131 RESID 49 (T): C 177.320 177.320 176.470 0.850 RESID 49 (T): CA 66.713 66.713 66.736 -0.023 RESID 49 (T): CB 67.787 67.787 68.347 -0.560 RESID 49 (T): H 8.124 8.124 8.208 -0.084 RESID 50 (D): N 120.401 120.401 121.996 -1.595 RESID 50 (D): HA 4.370 4.370 4.355 0.015 RESID 50 (D): C 177.033 177.033 178.363 -1.330 RESID 50 (D): CA 58.820 58.820 57.541 1.279 RESID 50 (D): CB 41.708 41.708 40.416 1.292 RESID 50 (D): H 7.560 7.560 7.884 -0.324 RESID 51 (L): N 118.174 118.174 121.737 -3.563 RESID 51 (L): HA 4.188 4.188 4.026 0.162 RESID 51 (L): C 177.441 177.441 178.739 -1.298 RESID 51 (L): CA 58.137 58.137 58.076 0.061 RESID 51 (L): CB 41.847 41.847 41.184 0.664 RESID 51 (L): H 7.134 7.134 7.529 -0.395 RESID 52 (G): N 105.596 105.596 106.924 -1.328 RESID 52 (G): C 176.764 176.764 176.278 0.486 RESID 52 (G): CA 47.642 47.642 47.390 0.252 RESID 52 (G): H 8.034 8.034 8.138 -0.104 RESID 53 (I): N 122.043 122.043 122.983 -0.940 RESID 53 (I): HA 3.449 3.449 3.630 -0.181 RESID 53 (I): C 177.112 177.112 177.653 -0.541 RESID 53 (I): CA 65.388 65.388 65.025 0.364 RESID 53 (I): CB 38.258 38.258 37.872 0.386 RESID 53 (I): H 7.611 7.611 7.801 -0.190 RESID 54 (L): N 120.787 120.787 121.388 -0.601 RESID 54 (L): HA 3.941 3.941 3.912 0.029 RESID 54 (L): C 175.340 175.340 178.576 -3.236 RESID 54 (L): CA 58.195 58.195 58.616 -0.421 RESID 54 (L): CB 41.221 41.221 41.935 -0.714 RESID 54 (L): H 8.323 8.323 8.351 -0.028 RESID 55 (K): N 116.833 116.833 119.085 -2.252 RESID 55 (K): HA 3.884 3.884 3.993 -0.109 RESID 55 (K): C 179.067 179.067 179.192 -0.125 RESID 55 (K): CA 60.651 60.651 59.713 0.938 RESID 55 (K): CB 32.009 32.009 32.319 -0.310 RESID 55 (K): H 8.356 8.356 8.076 0.280 RESID 56 (R): N 117.092 117.092 119.008 -1.916 RESID 56 (R): HA 3.916 3.916 3.991 -0.075 RESID 56 (R): C 178.223 178.223 178.391 -0.168 RESID 56 (R): CA 60.351 60.351 59.571 0.780 RESID 56 (R): CB 30.780 30.780 30.254 0.526 RESID 56 (R): H 7.543 7.543 8.293 -0.750 RESID 57 (Y): N 122.187 122.187 121.298 0.889 RESID 57 (Y): HA 4.392 4.392 4.505 -0.113 RESID 57 (Y): C 180.009 180.009 178.550 1.459 RESID 57 (Y): CA 61.579 61.579 61.270 0.308 RESID 57 (Y): CB 38.836 38.836 38.505 0.331 RESID 57 (Y): H 8.592 8.592 8.214 0.378 RESID 58 (I): N 122.825 122.825 116.297 6.528 RESID 58 (I): HA 3.680 3.680 3.840 -0.160 RESID 58 (I): C 178.186 178.186 176.176 2.010 RESID 58 (I): CA 64.768 64.768 63.089 1.679 RESID 58 (I): CB 37.720 37.720 38.109 -0.389 RESID 58 (I): H 8.779 8.779 7.448 1.331 RESID 59 (L): N 118.552 118.552 118.704 -0.152 RESID 59 (L): HA 4.223 4.223 4.324 -0.101 RESID 59 (L): C 175.937 175.937 175.950 -0.013 RESID 59 (L): CA 55.512 55.512 54.057 1.455 RESID 59 (L): CB 42.426 42.426 41.639 0.787 RESID 59 (L): H 7.539 7.539 7.465 0.074 RESID 60 (K): N 113.650 113.650 117.576 -3.926 RESID 60 (K): HA 3.995 3.995 3.824 0.171 RESID 60 (K): C 176.535 176.535 176.036 0.499 RESID 60 (K): CA 57.291 57.291 57.651 -0.360 RESID 60 (K): CB 28.271 28.271 29.605 -1.334 RESID 60 (K): H 7.815 7.815 7.480 0.335 RESID 61 (E): N 117.535 117.535 115.895 1.640 RESID 61 (E): HA 4.144 4.144 4.351 -0.207 RESID 61 (E): C 176.992 176.992 176.321 0.671 RESID 61 (E): CA 57.689 57.689 57.442 0.247 RESID 61 (E): CB 30.692 30.692 31.502 -0.810 RESID 61 (E): H 8.438 8.438 8.178 0.260 RESID 62 (I): N 112.102 112.102 115.011 -2.909 RESID 62 (I): HA 4.383 4.383 4.482 -0.099 RESID 62 (I): C 175.425 175.425 174.443 0.982 RESID 62 (I): CA 59.926 59.926 60.306 -0.380 RESID 62 (I): CB 41.748 41.748 40.771 0.977 RESID 62 (I): H 6.867 6.867 7.342 -0.475 RESID 63 (D): N 119.719 119.719 124.749 -5.030 RESID 63 (D): HA 4.674 4.674 4.824 -0.150 RESID 63 (D): C 176.202 176.202 176.537 -0.335 RESID 63 (D): CA 54.818 54.818 55.082 -0.264 RESID 63 (D): CB 42.217 42.217 42.589 -0.372 RESID 63 (D): H 8.561 8.561 8.785 -0.224 RESID 64 (T): N 113.289 113.289 118.698 -5.409 RESID 64 (T): HA 4.712 4.712 4.289 0.423 RESID 64 (T): C 170.854 170.854 173.262 -2.408 RESID 64 (T): CA 61.269 61.269 63.005 -1.736 RESID 64 (T): CB 71.993 71.993 68.874 3.119 RESID 64 (T): H 7.410 7.410 7.918 -0.508 RESID 65 (L): N 121.012 121.012 127.436 -6.424 RESID 65 (L): HA 4.229 4.229 4.803 -0.574 RESID 65 (L): C 174.763 174.763 175.153 -0.390 RESID 65 (L): CA 51.635 51.635 52.159 -0.524 RESID 65 (L): CB 44.520 44.520 44.138 0.382 RESID 65 (L): H 7.877 7.877 8.382 -0.505 RESID 66 (P): HA 3.992 3.992 4.509 -0.517 RESID 66 (P): C 174.419 174.419 174.849 -0.430 RESID 66 (P): CA 62.310 62.310 62.394 -0.084 RESID 66 (P): CB 35.226 35.226 32.104 3.122 RESID 67 (Y): N 122.616 122.616 120.585 2.031 RESID 67 (Y): HA 4.656 4.656 4.478 0.178 RESID 67 (Y): C 174.446 174.446 175.650 -1.204 RESID 67 (Y): CA 58.011 58.011 58.318 -0.306 RESID 67 (Y): CB 41.081 41.081 40.361 0.720 RESID 67 (Y): H 8.662 8.662 8.244 0.418 RESID 68 (K): N 126.223 126.223 126.566 -0.343 RESID 68 (K): HA 4.268 4.268 4.164 0.104 RESID 68 (K): C 174.748 174.748 174.721 0.027 RESID 68 (K): CA 55.603 55.603 54.882 0.721 RESID 68 (K): CB 32.770 32.770 31.814 0.956 RESID 68 (K): H 8.112 8.112 7.634 0.478 N HA C CA CB H RESID 3 (K): 1.622 -0.061 -0.289 0.226 1.422 -0.110 RESID 4 (L): 2.372 0.176 -1.173 -0.539 -3.395 -0.242 RESID 5 (Y): -1.963 -0.815 -1.242 2.942 2.875 -0.955 RESID 6 (G): -5.315 ----- -0.963 0.648 ----- 0.787 RESID 7 (D): -6.180 0.043 0.141 -1.234 -1.222 0.025 RESID 8 (V): -0.885 -0.144 -1.068 0.277 -0.417 -0.108 RESID 9 (N): -2.319 0.414 -0.723 -2.473 -0.735 -0.058 RESID 10 (D): -1.817 -0.039 -0.234 0.765 0.479 -0.889 RESID 11 (D): 1.171 0.149 1.369 -0.288 -0.480 0.209 RESID 12 (G): 2.937 ----- -0.693 0.335 ----- 1.571 RESID 13 (K): -0.883 0.161 0.955 -1.834 0.091 -0.980 RESID 14 (V): 2.990 0.682 0.112 -0.588 0.143 0.604 RESID 15 (N): 0.277 -0.130 0.309 0.821 -2.429 0.915 RESID 16 (S): -2.628 -0.203 0.608 1.476 -0.407 -0.036 RESID 17 (T): 2.957 -0.069 0.835 0.472 -0.599 -0.327 RESID 18 (D): -1.274 -0.087 -0.508 1.274 1.887 0.127 RESID 19 (A): -3.038 -0.012 0.627 0.135 -1.341 -0.390 RESID 20 (V): 1.975 -0.031 0.615 1.441 0.156 0.357 RESID 21 (A): -0.673 -0.007 -0.172 -0.011 -0.438 -0.119 RESID 22 (L): -2.134 0.089 -0.547 0.297 -0.233 0.778 RESID 23 (K): 1.708 -0.058 -1.133 0.539 -0.104 0.383 RESID 24 (R): -1.412 -0.104 0.145 0.929 -0.449 0.465 RESID 25 (Y): -0.548 -0.039 0.936 0.178 0.619 0.719 RESID 26 (V): 0.237 0.076 0.511 -1.142 0.234 0.334 RESID 27 (L): 2.081 0.123 0.370 0.676 -0.299 0.556 RESID 28 (R): -1.086 0.285 0.312 -0.855 0.564 0.097 RESID 29 (S): -1.518 -0.092 0.014 0.402 -0.019 0.191 RESID 30 (G): 0.723 ----- 0.374 1.115 ----- 0.247 RESID 31 (I): -1.374 0.002 -0.703 -0.142 0.204 -0.391 RESID 32 (S): -3.882 0.138 -0.341 -0.390 0.806 -0.236 RESID 33 (I): -4.243 0.051 -0.111 -0.277 2.194 0.019 RESID 34 (N): -2.206 -0.149 0.000 -0.374 -1.729 0.562 RESID 35 (T): -0.046 -0.202 1.449 -1.838 -1.032 0.177 RESID 36 (D): 2.841 -0.031 0.293 -0.156 -0.814 -0.773 RESID 37 (N): -1.108 -0.335 -1.392 -2.274 -0.942 -0.405 RESID 38 (A): -3.115 0.049 -3.797 -1.880 4.097 -0.793 RESID 39 (D): -4.198 0.286 0.213 -2.784 -0.984 -0.708 RESID 40 (L): -2.128 -0.031 -1.755 0.228 -0.511 0.534 RESID 41 (N): -1.530 0.115 -1.568 -0.839 -1.990 0.051 RESID 42 (E): 0.565 -0.272 -0.266 -0.083 1.266 -0.943 RESID 43 (D): 0.346 0.335 0.743 -1.126 0.238 -0.366 RESID 44 (G): 4.953 ----- 0.082 0.488 ----- 1.509 RESID 45 (R): -0.137 0.045 1.551 -0.299 0.798 -0.707 RESID 46 (V): 3.299 0.252 -0.862 -0.693 1.410 0.484 RESID 47 (N): 1.613 -0.166 0.142 0.942 -0.996 1.081 RESID 48 (S): -2.807 -0.113 0.525 -0.021 0.050 0.209 RESID 49 (T): 2.424 0.131 0.850 -0.023 -0.560 -0.084 RESID 50 (D): -1.595 0.015 -1.330 1.279 1.292 -0.324 RESID 51 (L): -3.563 0.162 -1.298 0.061 0.664 -0.395 RESID 52 (G): -1.328 ----- 0.486 0.252 ----- -0.104 RESID 53 (I): -0.940 -0.181 -0.541 0.364 0.386 -0.190 RESID 54 (L): -0.601 0.029 -3.236 -0.421 -0.714 -0.028 RESID 55 (K): -2.252 -0.109 -0.125 0.938 -0.310 0.280 RESID 56 (R): -1.916 -0.075 -0.168 0.780 0.526 -0.750 RESID 57 (Y): 0.889 -0.113 1.459 0.308 0.331 0.378 RESID 58 (I): 6.528 -0.160 2.010 1.679 -0.389 1.331 RESID 59 (L): -0.152 -0.101 -0.013 1.455 0.787 0.074 RESID 60 (K): -3.926 0.171 0.499 -0.360 -1.334 0.335 RESID 61 (E): 1.640 -0.207 0.671 0.247 -0.810 0.260 RESID 62 (I): -2.909 -0.099 0.982 -0.380 0.977 -0.475 RESID 63 (D): -5.030 -0.150 -0.335 -0.264 -0.372 -0.224 RESID 64 (T): -5.409 0.423 -2.408 -1.736 3.119 -0.508 RESID 65 (L): -6.424 -0.574 -0.390 -0.524 0.382 -0.505 RESID 66 (P): ----- -0.517 -0.430 -0.084 3.122 ----- RESID 67 (Y): 2.031 0.178 -1.204 -0.306 0.720 0.418 RESID 68 (K): -0.343 0.104 0.027 0.721 0.956 0.478 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 66 Average Difference: 0.695 +/- 2.676 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 72 Average Difference: -0.018 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 67 Average Difference: 0.151 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 67 Average Difference: 0.012 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 62 Average Difference: -0.112 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 66 Average Difference: -0.061 +/- 0.580 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.847 0.853 RESID 2 (T): HA 4.313 4.313 4.360 -0.047 RESID 2 (T): C 173.968 173.968 174.934 -0.966 RESID 2 (T): CA 62.326 62.326 60.825 1.501 RESID 2 (T): CB 70.154 70.154 70.029 0.124 RESID 2 (T): H 8.657 8.657 8.270 0.387 RESID 3 (K): N 125.500 125.500 124.620 0.880 RESID 3 (K): HA 4.065 4.065 4.264 -0.199 RESID 3 (K): C 174.926 174.926 175.427 -0.501 RESID 3 (K): CA 56.839 56.839 56.593 0.246 RESID 3 (K): CB 32.777 32.777 31.126 1.651 RESID 3 (K): H 8.318 8.318 8.387 -0.069 RESID 4 (L): N 127.473 127.473 126.313 1.160 RESID 4 (L): HA 4.483 4.483 4.495 -0.012 RESID 4 (L): C 174.734 174.734 175.077 -0.343 RESID 4 (L): CA 53.259 53.259 53.587 -0.329 RESID 4 (L): CB 40.929 40.929 43.924 -2.995 RESID 4 (L): H 7.726 7.726 8.064 -0.338 RESID 5 (Y): N 123.074 123.074 124.385 -1.311 RESID 5 (Y): HA 3.623 3.623 4.114 -0.491 RESID 5 (Y): C 175.406 175.406 177.325 -1.919 RESID 5 (Y): CA 61.812 61.812 59.511 2.301 RESID 5 (Y): CB 39.110 39.110 37.448 1.662 RESID 5 (Y): H 7.816 7.816 8.710 -0.894 RESID 6 (G): N 108.614 108.614 114.122 -5.508 RESID 6 (G): C 172.585 172.585 172.776 -0.191 RESID 6 (G): CA 45.387 45.387 44.934 0.453 RESID 6 (G): H 8.915 8.915 8.428 0.487 RESID 7 (D): N 118.023 118.023 120.082 -2.059 RESID 7 (D): HA 4.984 4.984 5.311 -0.327 RESID 7 (D): C 177.806 177.806 177.050 0.756 RESID 7 (D): CA 52.192 52.192 52.125 0.067 RESID 7 (D): CB 39.150 39.150 41.249 -2.099 RESID 7 (D): H 7.976 7.976 7.604 0.372 RESID 8 (V): N 120.293 120.293 118.715 1.578 RESID 8 (V): HA 3.983 3.983 4.330 -0.347 RESID 8 (V): C 175.717 175.717 176.819 -1.102 RESID 8 (V): CA 63.446 63.446 63.682 -0.236 RESID 8 (V): CB 31.271 31.271 31.937 -0.666 RESID 8 (V): H 8.156 8.156 8.587 -0.431 RESID 9 (N): N 115.226 115.226 116.094 -0.868 RESID 9 (N): HA 4.989 4.989 4.576 0.413 RESID 9 (N): C 174.626 174.626 175.232 -0.606 RESID 9 (N): CA 50.950 50.950 53.413 -2.463 RESID 9 (N): CB 37.701 37.701 38.285 -0.584 RESID 9 (N): H 8.008 8.008 8.151 -0.143 RESID 10 (D): N 115.600 115.600 117.803 -2.203 RESID 10 (D): HA 4.436 4.436 4.489 -0.053 RESID 10 (D): C 175.125 175.125 175.199 -0.074 RESID 10 (D): CA 56.235 56.235 55.396 0.839 RESID 10 (D): CB 40.200 40.200 38.708 1.492 RESID 10 (D): H 7.374 7.374 8.351 -0.977 RESID 11 (D): N 118.402 118.402 117.140 1.262 RESID 11 (D): HA 4.817 4.817 4.636 0.181 RESID 11 (D): C 178.299 178.299 177.320 0.979 RESID 11 (D): CA 52.821 52.821 53.272 -0.451 RESID 11 (D): CB 41.114 41.114 42.109 -0.995 RESID 11 (D): H 8.801 8.801 8.807 -0.006 RESID 12 (G): N 112.353 112.353 107.938 4.415 RESID 12 (G): C 173.284 173.284 173.782 -0.498 RESID 12 (G): CA 45.624 45.624 45.293 0.331 RESID 12 (G): H 10.293 10.293 9.030 1.263 RESID 13 (K): N 118.118 118.118 119.122 -1.004 RESID 13 (K): HA 4.659 4.659 4.499 0.160 RESID 13 (K): C 175.595 175.595 174.825 0.770 RESID 13 (K): CA 53.758 53.758 55.342 -1.584 RESID 13 (K): CB 36.339 36.339 35.567 0.772 RESID 13 (K): H 7.848 7.848 8.367 -0.519 RESID 14 (V): N 126.591 126.591 124.390 2.201 RESID 14 (V): HA 4.755 4.755 4.451 0.304 RESID 14 (V): C 175.052 175.052 175.347 -0.295 RESID 14 (V): CA 62.070 62.070 62.376 -0.305 RESID 14 (V): CB 31.455 31.455 30.532 0.923 RESID 14 (V): H 9.109 9.109 8.563 0.546 RESID 15 (N): N 126.287 126.287 126.653 -0.366 RESID 15 (N): HA 4.815 4.815 4.939 -0.124 RESID 15 (N): C 176.340 176.340 176.614 -0.274 RESID 15 (N): CA 52.275 52.275 51.538 0.737 RESID 15 (N): CB 39.220 39.220 41.898 -2.678 RESID 15 (N): H 10.071 10.071 9.464 0.607 RESID 16 (S): N 113.168 113.168 116.523 -3.355 RESID 16 (S): HA 4.047 4.047 4.244 -0.197 RESID 16 (S): C 176.197 176.197 176.307 -0.110 RESID 16 (S): CA 62.681 62.681 61.914 0.767 RESID 16 (S): CB 62.681 62.681 63.133 -0.452 RESID 16 (S): H 8.825 8.825 8.877 -0.052 RESID 17 (T): N 119.391 119.391 117.883 1.508 RESID 17 (T): HA 3.983 3.983 4.054 -0.071 RESID 17 (T): C 177.149 177.149 176.277 0.872 RESID 17 (T): CA 66.791 66.791 66.144 0.646 RESID 17 (T): CB 67.757 67.757 68.348 -0.591 RESID 17 (T): H 7.946 7.946 8.274 -0.328 RESID 18 (D): N 120.318 120.318 121.269 -0.951 RESID 18 (D): HA 4.370 4.370 4.342 0.028 RESID 18 (D): C 177.168 177.168 178.065 -0.897 RESID 18 (D): CA 58.914 58.914 57.614 1.300 RESID 18 (D): CB 42.162 42.162 40.521 1.641 RESID 18 (D): H 7.995 7.995 7.934 0.061 RESID 19 (A): N 120.191 120.191 123.347 -3.156 RESID 19 (A): HA 4.048 4.048 4.080 -0.032 RESID 19 (A): C 179.549 179.549 179.231 0.318 RESID 19 (A): CA 55.413 55.413 55.222 0.191 RESID 19 (A): CB 17.313 17.313 18.425 -1.113 RESID 19 (A): H 7.085 7.085 7.529 -0.444 RESID 20 (V): N 120.613 120.613 118.668 1.945 RESID 20 (V): HA 3.611 3.611 3.797 -0.186 RESID 20 (V): C 178.153 178.153 177.518 0.635 RESID 20 (V): CA 66.767 66.767 65.001 1.766 RESID 20 (V): CB 31.868 31.868 31.275 0.593 RESID 20 (V): H 7.835 7.835 7.543 0.292 RESID 21 (A): N 121.767 121.767 122.962 -1.195 RESID 21 (A): HA 4.062 4.062 4.113 -0.051 RESID 21 (A): C 179.298 179.298 179.639 -0.341 RESID 21 (A): CA 55.244 55.244 55.212 0.032 RESID 21 (A): CB 17.789 17.789 18.283 -0.494 RESID 21 (A): H 7.804 7.804 8.181 -0.377 RESID 22 (L): N 117.555 117.555 119.991 -2.436 RESID 22 (L): HA 4.146 4.146 4.064 0.082 RESID 22 (L): C 177.914 177.914 178.338 -0.424 RESID 22 (L): CA 57.693 57.693 57.670 0.023 RESID 22 (L): CB 41.515 41.515 41.716 -0.201 RESID 22 (L): H 8.619 8.619 8.039 0.580 RESID 23 (K): N 120.335 120.335 119.263 1.072 RESID 23 (K): HA 3.919 3.919 3.931 -0.012 RESID 23 (K): C 177.731 177.731 178.959 -1.228 RESID 23 (K): CA 60.337 60.337 59.844 0.493 RESID 23 (K): CB 32.098 32.098 32.200 -0.102 RESID 23 (K): H 8.230 8.230 7.698 0.532 RESID 24 (R): N 116.831 116.831 117.814 -0.983 RESID 24 (R): HA 3.959 3.959 3.998 -0.039 RESID 24 (R): C 178.616 178.616 178.582 0.034 RESID 24 (R): CA 59.957 59.957 59.418 0.539 RESID 24 (R): CB 29.563 29.563 30.175 -0.612 RESID 24 (R): H 7.927 7.927 7.731 0.196 RESID 25 (Y): N 120.960 120.960 120.896 0.064 RESID 25 (Y): HA 4.210 4.210 4.310 -0.100 RESID 25 (Y): C 179.465 179.465 178.518 0.947 RESID 25 (Y): CA 61.845 61.845 61.296 0.549 RESID 25 (Y): CB 39.065 39.065 38.494 0.571 RESID 25 (Y): H 8.321 8.321 7.643 0.678 RESID 26 (V): N 120.405 120.405 119.104 1.301 RESID 26 (V): HA 3.774 3.774 3.751 0.023 RESID 26 (V): C 177.826 177.826 177.209 0.617 RESID 26 (V): CA 65.440 65.440 66.238 -0.798 RESID 26 (V): CB 31.557 31.557 31.748 -0.191 RESID 26 (V): H 8.803 8.803 8.237 0.566 RESID 27 (L): N 119.247 119.247 117.412 1.835 RESID 27 (L): HA 4.276 4.276 4.290 -0.014 RESID 27 (L): C 176.753 176.753 176.257 0.496 RESID 27 (L): CA 55.675 55.675 54.719 0.956 RESID 27 (L): CB 41.593 41.593 42.319 -0.726 RESID 27 (L): H 7.898 7.898 7.563 0.335 RESID 28 (R): N 116.082 116.082 117.746 -1.664 RESID 28 (R): HA 4.114 4.114 3.907 0.207 RESID 28 (R): C 176.521 176.521 175.868 0.653 RESID 28 (R): CA 56.154 56.154 56.907 -0.753 RESID 28 (R): CB 27.471 27.471 27.042 0.429 RESID 28 (R): H 7.993 7.993 7.625 0.368 RESID 29 (S): N 113.579 113.579 114.973 -1.394 RESID 29 (S): HA 4.305 4.305 4.540 -0.235 RESID 29 (S): C 175.368 175.368 174.705 0.663 RESID 29 (S): CA 59.699 59.699 57.384 2.315 RESID 29 (S): CB 63.908 63.908 63.347 0.561 RESID 29 (S): H 8.094 8.094 7.758 0.336 RESID 30 (G): N 109.920 109.920 108.812 1.108 RESID 30 (G): C 174.115 174.115 174.162 -0.047 RESID 30 (G): CA 45.771 45.771 45.503 0.268 RESID 30 (G): H 8.577 8.577 8.160 0.417 RESID 31 (I): N 119.084 119.084 119.035 0.049 RESID 31 (I): HA 4.358 4.358 4.361 -0.003 RESID 31 (I): C 174.392 174.392 174.855 -0.463 RESID 31 (I): CA 60.246 60.246 60.326 -0.080 RESID 31 (I): CB 39.579 39.579 39.772 -0.193 RESID 31 (I): H 7.387 7.387 7.772 -0.385 RESID 32 (S): N 120.582 120.582 124.094 -3.512 RESID 32 (S): HA 4.845 4.845 4.892 -0.047 RESID 32 (S): C 173.891 173.891 173.915 -0.024 RESID 32 (S): CA 57.603 57.603 57.717 -0.114 RESID 32 (S): CB 63.849 63.849 63.769 0.080 RESID 32 (S): H 8.339 8.339 8.570 -0.231 RESID 33 (I): N 116.629 116.629 120.886 -4.257 RESID 33 (I): HA 4.633 4.633 4.466 0.167 RESID 33 (I): C 174.195 174.195 173.682 0.513 RESID 33 (I): CA 59.112 59.112 59.410 -0.298 RESID 33 (I): CB 42.582 42.582 40.317 2.265 RESID 33 (I): H 7.873 7.873 8.075 -0.202 RESID 34 (N): N 118.342 118.342 119.491 -1.149 RESID 34 (N): HA 4.736 4.736 4.866 -0.130 RESID 34 (N): C 176.217 176.217 175.826 0.391 RESID 34 (N): CA 52.186 52.186 52.249 -0.063 RESID 34 (N): CB 36.499 36.499 38.712 -2.213 RESID 34 (N): H 8.839 8.839 8.142 0.697 RESID 35 (T): N 116.120 116.120 118.316 -2.196 RESID 35 (T): HA 3.559 3.559 3.960 -0.401 RESID 35 (T): C 177.347 177.347 176.382 0.965 RESID 35 (T): CA 64.686 64.686 65.206 -0.520 RESID 35 (T): CB 67.758 67.758 68.933 -1.175 RESID 35 (T): H 7.939 7.939 8.443 -0.504 RESID 36 (D): N 123.528 123.528 120.931 2.597 RESID 36 (D): HA 4.420 4.420 4.380 0.040 RESID 36 (D): C 177.752 177.752 177.053 0.699 RESID 36 (D): CA 57.074 57.074 56.963 0.111 RESID 36 (D): CB 39.898 39.898 40.798 -0.900 RESID 36 (D): H 7.980 7.980 8.083 -0.103 RESID 37 (N): N 115.690 115.690 116.965 -1.275 RESID 37 (N): HA 4.266 4.266 4.442 -0.176 RESID 37 (N): C 175.589 175.589 176.900 -1.311 RESID 37 (N): CA 52.560 52.560 54.672 -2.112 RESID 37 (N): CB 37.963 37.963 38.649 -0.686 RESID 37 (N): H 7.251 7.251 7.626 -0.375 RESID 38 (A): N 119.560 119.560 123.201 -3.641 RESID 38 (A): HA 4.080 4.080 4.061 0.019 RESID 38 (A): C 173.638 173.638 178.149 -4.511 RESID 38 (A): CA 52.220 52.220 54.034 -1.814 RESID 38 (A): CB 22.871 22.871 18.762 4.109 RESID 38 (A): H 7.142 7.142 7.643 -0.501 RESID 39 (D): N 115.003 115.003 119.774 -4.771 RESID 39 (D): HA 4.940 4.940 4.762 0.178 RESID 39 (D): C 177.163 177.163 177.061 0.102 RESID 39 (D): CA 52.171 52.171 54.950 -2.779 RESID 39 (D): CB 38.946 38.946 39.963 -1.017 RESID 39 (D): H 7.096 7.096 8.000 -0.904 RESID 40 (L): N 123.245 123.245 124.371 -1.126 RESID 40 (L): HA 4.071 4.071 4.499 -0.428 RESID 40 (L): C 175.865 175.865 177.648 -1.783 RESID 40 (L): CA 56.593 56.593 56.071 0.522 RESID 40 (L): CB 41.929 41.929 42.329 -0.400 RESID 40 (L): H 8.572 8.572 8.021 0.551 RESID 41 (N): N 112.723 112.723 114.140 -1.417 RESID 41 (N): HA 4.999 4.999 5.051 -0.052 RESID 41 (N): C 173.846 173.846 175.314 -1.468 RESID 41 (N): CA 51.233 51.233 52.026 -0.793 RESID 41 (N): CB 37.395 37.395 39.199 -1.804 RESID 41 (N): H 8.004 8.004 7.893 0.111 RESID 42 (E): N 115.798 115.798 116.133 -0.335 RESID 42 (E): HA 3.952 3.952 4.327 -0.375 RESID 42 (E): C 175.172 175.172 175.723 -0.551 RESID 42 (E): CA 57.351 57.351 57.599 -0.248 RESID 42 (E): CB 28.221 28.221 27.119 1.102 RESID 42 (E): H 7.642 7.642 8.594 -0.952 RESID 43 (D): N 117.453 117.453 117.380 0.073 RESID 43 (D): HA 4.839 4.839 4.546 0.293 RESID 43 (D): C 178.129 178.129 177.429 0.700 RESID 43 (D): CA 52.638 52.638 53.730 -1.091 RESID 43 (D): CB 41.214 41.214 40.948 0.266 RESID 43 (D): H 8.473 8.473 8.599 -0.126 RESID 44 (G): N 112.490 112.490 107.498 4.992 RESID 44 (G): C 173.717 173.717 173.627 0.090 RESID 44 (G): CA 45.317 45.317 44.819 0.498 RESID 44 (G): H 10.139 10.139 8.347 1.792 RESID 45 (R): N 118.154 118.154 117.834 0.320 RESID 45 (R): HA 4.788 4.788 4.719 0.069 RESID 45 (R): C 175.602 175.602 173.893 1.709 RESID 45 (R): CA 53.832 53.832 54.312 -0.480 RESID 45 (R): CB 33.664 33.664 32.791 0.873 RESID 45 (R): H 7.994 7.994 8.400 -0.406 RESID 46 (V): N 126.392 126.392 122.399 3.993 RESID 46 (V): HA 4.790 4.790 4.467 0.323 RESID 46 (V): C 174.644 174.644 175.577 -0.933 RESID 46 (V): CA 61.729 61.729 61.911 -0.182 RESID 46 (V): CB 31.666 31.666 30.583 1.083 RESID 46 (V): H 9.115 9.115 8.568 0.547 RESID 47 (N): N 126.737 126.737 126.426 0.311 RESID 47 (N): HA 4.875 4.875 4.887 -0.012 RESID 47 (N): C 176.467 176.467 176.101 0.366 RESID 47 (N): CA 52.040 52.040 51.612 0.428 RESID 47 (N): CB 39.187 39.187 39.409 -0.222 RESID 47 (N): H 10.077 10.077 7.788 2.289 RESID 48 (S): N 113.409 113.409 113.929 -0.520 RESID 48 (S): HA 4.086 4.086 4.195 -0.109 RESID 48 (S): C 176.671 176.671 176.058 0.613 RESID 48 (S): CA 62.375 62.375 61.489 0.886 RESID 48 (S): CB 62.375 62.375 62.990 -0.615 RESID 48 (S): H 8.936 8.936 8.728 0.208 RESID 49 (T): N 121.885 121.885 118.442 3.443 RESID 49 (T): HA 4.112 4.112 3.922 0.190 RESID 49 (T): C 177.320 177.320 176.486 0.834 RESID 49 (T): CA 66.713 66.713 66.463 0.250 RESID 49 (T): CB 67.787 67.787 68.576 -0.789 RESID 49 (T): H 8.124 8.124 7.691 0.433 RESID 50 (D): N 120.401 120.401 122.544 -2.143 RESID 50 (D): HA 4.370 4.370 4.402 -0.032 RESID 50 (D): C 177.033 177.033 178.352 -1.319 RESID 50 (D): CA 58.820 58.820 57.533 1.287 RESID 50 (D): CB 41.708 41.708 40.263 1.445 RESID 50 (D): H 7.560 7.560 7.951 -0.391 RESID 51 (L): N 118.174 118.174 119.735 -1.561 RESID 51 (L): HA 4.188 4.188 4.059 0.129 RESID 51 (L): C 177.441 177.441 178.647 -1.206 RESID 51 (L): CA 58.137 58.137 58.171 -0.034 RESID 51 (L): CB 41.847 41.847 41.822 0.025 RESID 51 (L): H 7.134 7.134 7.661 -0.527 RESID 52 (G): N 105.596 105.596 106.492 -0.896 RESID 52 (G): C 176.764 176.764 175.972 0.792 RESID 52 (G): CA 47.642 47.642 46.782 0.859 RESID 52 (G): H 8.034 8.034 7.383 0.651 RESID 53 (I): N 122.043 122.043 122.997 -0.954 RESID 53 (I): HA 3.449 3.449 3.713 -0.264 RESID 53 (I): C 177.112 177.112 177.570 -0.458 RESID 53 (I): CA 65.388 65.388 64.838 0.550 RESID 53 (I): CB 38.258 38.258 37.853 0.405 RESID 53 (I): H 7.611 7.611 7.776 -0.165 RESID 54 (L): N 120.787 120.787 120.724 0.063 RESID 54 (L): HA 3.941 3.941 4.044 -0.103 RESID 54 (L): C 175.340 175.340 178.806 -3.466 RESID 54 (L): CA 58.195 58.195 58.358 -0.162 RESID 54 (L): CB 41.221 41.221 41.005 0.216 RESID 54 (L): H 8.323 8.323 8.432 -0.109 RESID 55 (K): N 116.833 116.833 119.012 -2.179 RESID 55 (K): HA 3.884 3.884 4.030 -0.146 RESID 55 (K): C 179.067 179.067 179.097 -0.030 RESID 55 (K): CA 60.651 60.651 59.549 1.102 RESID 55 (K): CB 32.009 32.009 32.399 -0.390 RESID 55 (K): H 8.356 8.356 7.581 0.775 RESID 56 (R): N 117.092 117.092 119.396 -2.304 RESID 56 (R): HA 3.916 3.916 3.991 -0.075 RESID 56 (R): C 178.223 178.223 178.513 -0.290 RESID 56 (R): CA 60.351 60.351 59.554 0.797 RESID 56 (R): CB 30.780 30.780 30.186 0.594 RESID 56 (R): H 7.543 7.543 8.117 -0.574 RESID 57 (Y): N 122.187 122.187 121.141 1.046 RESID 57 (Y): HA 4.392 4.392 4.545 -0.153 RESID 57 (Y): C 180.009 180.009 178.678 1.331 RESID 57 (Y): CA 61.579 61.579 60.842 0.737 RESID 57 (Y): CB 38.836 38.836 38.488 0.348 RESID 57 (Y): H 8.592 8.592 8.084 0.508 RESID 58 (I): N 122.825 122.825 118.226 4.599 RESID 58 (I): HA 3.680 3.680 3.753 -0.073 RESID 58 (I): C 178.186 178.186 177.130 1.056 RESID 58 (I): CA 64.768 64.768 64.024 0.744 RESID 58 (I): CB 37.720 37.720 38.200 -0.480 RESID 58 (I): H 8.779 8.779 7.567 1.212 RESID 59 (L): N 118.552 118.552 118.763 -0.211 RESID 59 (L): HA 4.223 4.223 4.291 -0.068 RESID 59 (L): C 175.937 175.937 175.841 0.096 RESID 59 (L): CA 55.512 55.512 54.638 0.874 RESID 59 (L): CB 42.426 42.426 42.151 0.275 RESID 59 (L): H 7.539 7.539 7.650 -0.111 RESID 60 (K): N 113.650 113.650 118.095 -4.445 RESID 60 (K): HA 3.995 3.995 3.830 0.165 RESID 60 (K): C 176.535 176.535 176.370 0.165 RESID 60 (K): CA 57.291 57.291 57.372 -0.081 RESID 60 (K): CB 28.271 28.271 30.315 -2.044 RESID 60 (K): H 7.815 7.815 7.270 0.545 RESID 61 (E): N 117.535 117.535 115.620 1.915 RESID 61 (E): HA 4.144 4.144 4.357 -0.213 RESID 61 (E): C 176.992 176.992 176.621 0.371 RESID 61 (E): CA 57.689 57.689 57.555 0.134 RESID 61 (E): CB 30.692 30.692 31.024 -0.332 RESID 61 (E): H 8.438 8.438 8.281 0.157 RESID 62 (I): N 112.102 112.102 116.548 -4.446 RESID 62 (I): HA 4.383 4.383 4.558 -0.175 RESID 62 (I): C 175.425 175.425 175.068 0.357 RESID 62 (I): CA 59.926 59.926 60.194 -0.268 RESID 62 (I): CB 41.748 41.748 40.041 1.707 RESID 62 (I): H 6.867 6.867 7.342 -0.475 RESID 63 (D): N 119.719 119.719 124.490 -4.771 RESID 63 (D): HA 4.674 4.674 4.880 -0.206 RESID 63 (D): C 176.202 176.202 176.121 0.081 RESID 63 (D): CA 54.818 54.818 54.616 0.202 RESID 63 (D): CB 42.217 42.217 42.395 -0.178 RESID 63 (D): H 8.561 8.561 8.816 -0.255 RESID 64 (T): N 113.289 113.289 118.603 -5.314 RESID 64 (T): HA 4.712 4.712 4.413 0.299 RESID 64 (T): C 170.854 170.854 173.746 -2.892 RESID 64 (T): CA 61.269 61.269 63.181 -1.912 RESID 64 (T): CB 71.993 71.993 69.325 2.668 RESID 64 (T): H 7.410 7.410 8.054 -0.644 RESID 65 (L): N 121.012 121.012 126.798 -5.786 RESID 65 (L): HA 4.229 4.229 4.713 -0.484 RESID 65 (L): C 174.763 174.763 174.831 -0.068 RESID 65 (L): CA 51.635 51.635 52.052 -0.417 RESID 65 (L): CB 44.520 44.520 43.963 0.557 RESID 65 (L): H 7.877 7.877 8.350 -0.473 RESID 66 (P): HA 3.992 3.992 4.338 -0.346 RESID 66 (P): C 174.419 174.419 175.268 -0.849 RESID 66 (P): CA 62.310 62.310 62.214 0.096 RESID 66 (P): CB 35.226 35.226 32.193 3.033 RESID 67 (Y): N 122.616 122.616 121.675 0.941 RESID 67 (Y): HA 4.656 4.656 4.291 0.365 RESID 67 (Y): C 174.446 174.446 175.259 -0.813 RESID 67 (Y): CA 58.011 58.011 59.321 -1.310 RESID 67 (Y): CB 41.081 41.081 39.374 1.707 RESID 67 (Y): H 8.662 8.662 8.197 0.465 RESID 68 (K): N 126.223 126.223 127.143 -0.920 RESID 68 (K): HA 4.268 4.268 4.305 -0.037 RESID 68 (K): C 174.748 174.748 174.790 -0.042 RESID 68 (K): CA 55.603 55.603 55.001 0.602 RESID 68 (K): CB 32.770 32.770 32.770 0.000 RESID 68 (K): H 8.112 8.112 8.107 0.005 N HA C CA CB H RESID 3 (K): 0.880 -0.199 -0.501 0.246 1.651 -0.069 RESID 4 (L): 1.160 -0.012 -0.343 -0.329 -2.995 -0.338 RESID 5 (Y): -1.311 -0.491 -1.919 2.301 1.662 -0.894 RESID 6 (G): -5.508 ----- -0.191 0.453 ----- 0.487 RESID 7 (D): -2.059 -0.327 0.756 0.067 -2.099 0.372 RESID 8 (V): 1.578 -0.347 -1.102 -0.236 -0.666 -0.431 RESID 9 (N): -0.868 0.413 -0.606 -2.463 -0.584 -0.143 RESID 10 (D): -2.203 -0.053 -0.074 0.839 1.492 -0.977 RESID 11 (D): 1.262 0.181 0.979 -0.451 -0.995 -0.006 RESID 12 (G): 4.415 ----- -0.498 0.331 ----- 1.263 RESID 13 (K): -1.004 0.160 0.770 -1.584 0.772 -0.519 RESID 14 (V): 2.201 0.304 -0.295 -0.305 0.923 0.546 RESID 15 (N): -0.366 -0.124 -0.274 0.737 -2.678 0.607 RESID 16 (S): -3.355 -0.197 -0.110 0.767 -0.452 -0.052 RESID 17 (T): 1.508 -0.071 0.872 0.646 -0.591 -0.328 RESID 18 (D): -0.951 0.028 -0.897 1.300 1.641 0.061 RESID 19 (A): -3.156 -0.032 0.318 0.191 -1.113 -0.444 RESID 20 (V): 1.945 -0.186 0.635 1.766 0.593 0.292 RESID 21 (A): -1.195 -0.051 -0.341 0.032 -0.494 -0.377 RESID 22 (L): -2.436 0.082 -0.424 0.023 -0.201 0.580 RESID 23 (K): 1.072 -0.012 -1.228 0.493 -0.102 0.532 RESID 24 (R): -0.983 -0.039 0.034 0.539 -0.612 0.196 RESID 25 (Y): 0.064 -0.100 0.947 0.549 0.571 0.678 RESID 26 (V): 1.301 0.023 0.617 -0.798 -0.191 0.566 RESID 27 (L): 1.835 -0.014 0.496 0.956 -0.726 0.335 RESID 28 (R): -1.664 0.207 0.653 -0.753 0.429 0.368 RESID 29 (S): -1.394 -0.235 0.663 2.315 0.561 0.336 RESID 30 (G): 1.108 ----- -0.047 0.268 ----- 0.417 RESID 31 (I): 0.049 -0.003 -0.463 -0.080 -0.193 -0.385 RESID 32 (S): -3.512 -0.047 -0.024 -0.114 0.080 -0.231 RESID 33 (I): -4.257 0.167 0.513 -0.298 2.265 -0.202 RESID 34 (N): -1.149 -0.130 0.391 -0.063 -2.213 0.697 RESID 35 (T): -2.196 -0.401 0.965 -0.520 -1.175 -0.504 RESID 36 (D): 2.597 0.040 0.699 0.111 -0.900 -0.103 RESID 37 (N): -1.275 -0.176 -1.311 -2.112 -0.686 -0.375 RESID 38 (A): -3.641 0.019 -4.511 -1.814 4.109 -0.501 RESID 39 (D): -4.771 0.178 0.102 -2.779 -1.017 -0.904 RESID 40 (L): -1.126 -0.428 -1.783 0.522 -0.400 0.551 RESID 41 (N): -1.417 -0.052 -1.468 -0.793 -1.804 0.111 RESID 42 (E): -0.335 -0.375 -0.551 -0.248 1.102 -0.952 RESID 43 (D): 0.073 0.293 0.700 -1.091 0.266 -0.126 RESID 44 (G): 4.992 ----- 0.090 0.498 ----- 1.792 RESID 45 (R): 0.320 0.069 1.709 -0.480 0.873 -0.406 RESID 46 (V): 3.993 0.323 -0.933 -0.182 1.083 0.547 RESID 47 (N): 0.311 -0.012 0.366 0.428 -0.222 2.289 RESID 48 (S): -0.520 -0.109 0.613 0.886 -0.615 0.208 RESID 49 (T): 3.443 0.190 0.834 0.250 -0.789 0.433 RESID 50 (D): -2.143 -0.032 -1.319 1.287 1.445 -0.391 RESID 51 (L): -1.561 0.129 -1.206 -0.034 0.025 -0.527 RESID 52 (G): -0.896 ----- 0.792 0.859 ----- 0.651 RESID 53 (I): -0.954 -0.264 -0.458 0.550 0.405 -0.165 RESID 54 (L): 0.063 -0.103 -3.466 -0.162 0.216 -0.109 RESID 55 (K): -2.179 -0.146 -0.030 1.102 -0.390 0.775 RESID 56 (R): -2.304 -0.075 -0.290 0.797 0.594 -0.574 RESID 57 (Y): 1.046 -0.153 1.331 0.737 0.348 0.508 RESID 58 (I): 4.599 -0.073 1.056 0.744 -0.480 1.212 RESID 59 (L): -0.211 -0.068 0.096 0.874 0.275 -0.111 RESID 60 (K): -4.445 0.165 0.165 -0.081 -2.044 0.545 RESID 61 (E): 1.915 -0.213 0.371 0.134 -0.332 0.157 RESID 62 (I): -4.446 -0.175 0.357 -0.268 1.707 -0.475 RESID 63 (D): -4.771 -0.206 0.081 0.202 -0.178 -0.255 RESID 64 (T): -5.314 0.299 -2.892 -1.912 2.668 -0.644 RESID 65 (L): -5.786 -0.484 -0.068 -0.417 0.557 -0.473 RESID 66 (P): ----- -0.346 -0.849 0.096 3.033 ----- RESID 67 (Y): 0.941 0.365 -0.813 -1.310 1.707 0.465 RESID 68 (K): -0.920 -0.037 -0.042 0.602 0.000 0.005 DATA CS_STAT_INFO N RMS: 2.556 ppm Count: 66 Average Difference: 0.652 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 72 Average Difference: 0.016 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 67 Average Difference: 0.199 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 67 Average Difference: -0.079 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 62 Average Difference: -0.085 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 66 Average Difference: -0.091 +/- 0.617 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.802 0.898 RESID 2 (T): HA 4.313 4.313 4.338 -0.025 RESID 2 (T): C 173.968 173.968 174.162 -0.194 RESID 2 (T): CA 62.326 62.326 61.309 1.018 RESID 2 (T): CB 70.154 70.154 69.819 0.335 RESID 2 (T): H 8.657 8.657 8.033 0.624 RESID 3 (K): N 125.500 125.500 124.225 1.275 RESID 3 (K): HA 4.065 4.065 4.321 -0.256 RESID 3 (K): C 174.926 174.926 175.486 -0.560 RESID 3 (K): CA 56.839 56.839 56.828 0.012 RESID 3 (K): CB 32.777 32.777 32.188 0.589 RESID 3 (K): H 8.318 8.318 8.317 0.001 RESID 4 (L): N 127.473 127.473 126.660 0.813 RESID 4 (L): HA 4.483 4.483 4.433 0.050 RESID 4 (L): C 174.734 174.734 175.213 -0.479 RESID 4 (L): CA 53.259 53.259 53.614 -0.355 RESID 4 (L): CB 40.929 40.929 45.032 -4.103 RESID 4 (L): H 7.726 7.726 8.111 -0.385 RESID 5 (Y): N 123.074 123.074 125.269 -2.195 RESID 5 (Y): HA 3.623 3.623 4.165 -0.542 RESID 5 (Y): C 175.406 175.406 177.147 -1.741 RESID 5 (Y): CA 61.812 61.812 58.554 3.258 RESID 5 (Y): CB 39.110 39.110 36.929 2.181 RESID 5 (Y): H 7.816 7.816 8.542 -0.726 RESID 6 (G): N 108.614 108.614 114.041 -5.427 RESID 6 (G): C 172.585 172.585 172.584 0.001 RESID 6 (G): CA 45.387 45.387 45.020 0.367 RESID 6 (G): H 8.915 8.915 8.358 0.557 RESID 7 (D): N 118.023 118.023 118.856 -0.833 RESID 7 (D): HA 4.984 4.984 4.999 -0.015 RESID 7 (D): C 177.806 177.806 176.323 1.483 RESID 7 (D): CA 52.192 52.192 52.226 -0.034 RESID 7 (D): CB 39.150 39.150 41.515 -2.365 RESID 7 (D): H 7.976 7.976 7.649 0.327 RESID 8 (V): N 120.293 120.293 119.026 1.267 RESID 8 (V): HA 3.983 3.983 4.011 -0.028 RESID 8 (V): C 175.717 175.717 176.902 -1.185 RESID 8 (V): CA 63.446 63.446 64.109 -0.663 RESID 8 (V): CB 31.271 31.271 32.132 -0.861 RESID 8 (V): H 8.156 8.156 7.970 0.186 RESID 9 (N): N 115.226 115.226 115.757 -0.531 RESID 9 (N): HA 4.989 4.989 4.548 0.441 RESID 9 (N): C 174.626 174.626 175.370 -0.744 RESID 9 (N): CA 50.950 50.950 53.062 -2.112 RESID 9 (N): CB 37.701 37.701 38.269 -0.568 RESID 9 (N): H 8.008 8.008 7.887 0.121 RESID 10 (D): N 115.600 115.600 118.909 -3.309 RESID 10 (D): HA 4.436 4.436 4.580 -0.144 RESID 10 (D): C 175.125 175.125 175.583 -0.458 RESID 10 (D): CA 56.235 56.235 55.078 1.157 RESID 10 (D): CB 40.200 40.200 39.490 0.710 RESID 10 (D): H 7.374 7.374 8.030 -0.656 RESID 11 (D): N 118.402 118.402 118.168 0.234 RESID 11 (D): HA 4.817 4.817 4.690 0.127 RESID 11 (D): C 178.299 178.299 177.378 0.921 RESID 11 (D): CA 52.821 52.821 53.963 -1.142 RESID 11 (D): CB 41.114 41.114 41.850 -0.736 RESID 11 (D): H 8.801 8.801 8.984 -0.183 RESID 12 (G): N 112.353 112.353 108.500 3.853 RESID 12 (G): C 173.284 173.284 173.639 -0.355 RESID 12 (G): CA 45.624 45.624 44.945 0.679 RESID 12 (G): H 10.293 10.293 8.414 1.879 RESID 13 (K): N 118.118 118.118 119.304 -1.186 RESID 13 (K): HA 4.659 4.659 4.481 0.178 RESID 13 (K): C 175.595 175.595 174.539 1.056 RESID 13 (K): CA 53.758 53.758 55.363 -1.605 RESID 13 (K): CB 36.339 36.339 35.537 0.802 RESID 13 (K): H 7.848 7.848 8.103 -0.255 RESID 14 (V): N 126.591 126.591 124.604 1.987 RESID 14 (V): HA 4.755 4.755 4.605 0.150 RESID 14 (V): C 175.052 175.052 175.379 -0.327 RESID 14 (V): CA 62.070 62.070 62.250 -0.180 RESID 14 (V): CB 31.455 31.455 31.268 0.187 RESID 14 (V): H 9.109 9.109 8.639 0.470 RESID 15 (N): N 126.287 126.287 126.001 0.286 RESID 15 (N): HA 4.815 4.815 4.966 -0.151 RESID 15 (N): C 176.340 176.340 176.396 -0.056 RESID 15 (N): CA 52.275 52.275 51.360 0.915 RESID 15 (N): CB 39.220 39.220 41.713 -2.493 RESID 15 (N): H 10.071 10.071 9.524 0.547 RESID 16 (S): N 113.168 113.168 116.432 -3.264 RESID 16 (S): HA 4.047 4.047 4.235 -0.188 RESID 16 (S): C 176.197 176.197 176.030 0.167 RESID 16 (S): CA 62.681 62.681 61.649 1.032 RESID 16 (S): CB 62.681 62.681 63.081 -0.400 RESID 16 (S): H 8.825 8.825 8.895 -0.070 RESID 17 (T): N 119.391 119.391 116.906 2.485 RESID 17 (T): HA 3.983 3.983 4.095 -0.112 RESID 17 (T): C 177.149 177.149 176.172 0.977 RESID 17 (T): CA 66.791 66.791 66.334 0.457 RESID 17 (T): CB 67.757 67.757 68.425 -0.668 RESID 17 (T): H 7.946 7.946 8.265 -0.319 RESID 18 (D): N 120.318 120.318 121.197 -0.879 RESID 18 (D): HA 4.370 4.370 4.494 -0.124 RESID 18 (D): C 177.168 177.168 177.728 -0.560 RESID 18 (D): CA 58.914 58.914 57.281 1.633 RESID 18 (D): CB 42.162 42.162 40.333 1.829 RESID 18 (D): H 7.995 7.995 7.912 0.083 RESID 19 (A): N 120.191 120.191 123.259 -3.068 RESID 19 (A): HA 4.048 4.048 4.056 -0.008 RESID 19 (A): C 179.549 179.549 179.244 0.305 RESID 19 (A): CA 55.413 55.413 55.269 0.144 RESID 19 (A): CB 17.313 17.313 18.362 -1.049 RESID 19 (A): H 7.085 7.085 7.519 -0.434 RESID 20 (V): N 120.613 120.613 118.319 2.294 RESID 20 (V): HA 3.611 3.611 3.798 -0.187 RESID 20 (V): C 178.153 178.153 177.385 0.768 RESID 20 (V): CA 66.767 66.767 65.084 1.683 RESID 20 (V): CB 31.868 31.868 31.268 0.600 RESID 20 (V): H 7.835 7.835 7.502 0.333 RESID 21 (A): N 121.767 121.767 123.313 -1.546 RESID 21 (A): HA 4.062 4.062 4.126 -0.064 RESID 21 (A): C 179.298 179.298 179.610 -0.312 RESID 21 (A): CA 55.244 55.244 55.217 0.027 RESID 21 (A): CB 17.789 17.789 18.301 -0.512 RESID 21 (A): H 7.804 7.804 7.664 0.140 RESID 22 (L): N 117.555 117.555 119.575 -2.020 RESID 22 (L): HA 4.146 4.146 4.077 0.069 RESID 22 (L): C 177.914 177.914 178.443 -0.529 RESID 22 (L): CA 57.693 57.693 57.628 0.065 RESID 22 (L): CB 41.515 41.515 41.743 -0.229 RESID 22 (L): H 8.619 8.619 8.320 0.299 RESID 23 (K): N 120.335 120.335 119.509 0.826 RESID 23 (K): HA 3.919 3.919 3.943 -0.024 RESID 23 (K): C 177.731 177.731 179.118 -1.387 RESID 23 (K): CA 60.337 60.337 60.157 0.180 RESID 23 (K): CB 32.098 32.098 32.207 -0.109 RESID 23 (K): H 8.230 8.230 7.820 0.410 RESID 24 (R): N 116.831 116.831 118.598 -1.767 RESID 24 (R): HA 3.959 3.959 3.994 -0.035 RESID 24 (R): C 178.616 178.616 178.581 0.035 RESID 24 (R): CA 59.957 59.957 59.406 0.551 RESID 24 (R): CB 29.563 29.563 30.177 -0.614 RESID 24 (R): H 7.927 7.927 7.689 0.238 RESID 25 (Y): N 120.960 120.960 121.319 -0.359 RESID 25 (Y): HA 4.210 4.210 4.246 -0.036 RESID 25 (Y): C 179.465 179.465 178.305 1.160 RESID 25 (Y): CA 61.845 61.845 61.221 0.624 RESID 25 (Y): CB 39.065 39.065 38.327 0.738 RESID 25 (Y): H 8.321 8.321 7.642 0.679 RESID 26 (V): N 120.405 120.405 117.841 2.564 RESID 26 (V): HA 3.774 3.774 3.694 0.080 RESID 26 (V): C 177.826 177.826 177.010 0.816 RESID 26 (V): CA 65.440 65.440 65.422 0.018 RESID 26 (V): CB 31.557 31.557 31.488 0.069 RESID 26 (V): H 8.803 8.803 7.922 0.881 RESID 27 (L): N 119.247 119.247 117.906 1.341 RESID 27 (L): HA 4.276 4.276 4.373 -0.097 RESID 27 (L): C 176.753 176.753 175.962 0.791 RESID 27 (L): CA 55.675 55.675 54.043 1.632 RESID 27 (L): CB 41.593 41.593 41.817 -0.224 RESID 27 (L): H 7.898 7.898 7.364 0.534 RESID 28 (R): N 116.082 116.082 117.306 -1.224 RESID 28 (R): HA 4.114 4.114 3.829 0.285 RESID 28 (R): C 176.521 176.521 176.257 0.264 RESID 28 (R): CA 56.154 56.154 57.046 -0.892 RESID 28 (R): CB 27.471 27.471 27.059 0.412 RESID 28 (R): H 7.993 7.993 7.747 0.246 RESID 29 (S): N 113.579 113.579 116.035 -2.456 RESID 29 (S): HA 4.305 4.305 4.369 -0.064 RESID 29 (S): C 175.368 175.368 175.736 -0.368 RESID 29 (S): CA 59.699 59.699 60.041 -0.342 RESID 29 (S): CB 63.908 63.908 64.001 -0.094 RESID 29 (S): H 8.094 8.094 8.299 -0.205 RESID 30 (G): N 109.920 109.920 110.013 -0.093 RESID 30 (G): C 174.115 174.115 173.692 0.423 RESID 30 (G): CA 45.771 45.771 44.610 1.161 RESID 30 (G): H 8.577 8.577 8.420 0.157 RESID 31 (I): N 119.084 119.084 119.794 -0.710 RESID 31 (I): HA 4.358 4.358 4.377 -0.019 RESID 31 (I): C 174.392 174.392 174.768 -0.376 RESID 31 (I): CA 60.246 60.246 60.302 -0.056 RESID 31 (I): CB 39.579 39.579 39.599 -0.020 RESID 31 (I): H 7.387 7.387 7.903 -0.516 RESID 32 (S): N 120.582 120.582 124.045 -3.463 RESID 32 (S): HA 4.845 4.845 4.591 0.254 RESID 32 (S): C 173.891 173.891 173.651 0.240 RESID 32 (S): CA 57.603 57.603 59.034 -1.431 RESID 32 (S): CB 63.849 63.849 63.855 -0.006 RESID 32 (S): H 8.339 8.339 8.630 -0.291 RESID 33 (I): N 116.629 116.629 117.463 -0.834 RESID 33 (I): HA 4.633 4.633 4.407 0.226 RESID 33 (I): C 174.195 174.195 173.860 0.335 RESID 33 (I): CA 59.112 59.112 59.257 -0.145 RESID 33 (I): CB 42.582 42.582 41.187 1.395 RESID 33 (I): H 7.873 7.873 7.597 0.276 RESID 34 (N): N 118.342 118.342 120.137 -1.795 RESID 34 (N): HA 4.736 4.736 5.018 -0.282 RESID 34 (N): C 176.217 176.217 176.152 0.065 RESID 34 (N): CA 52.186 52.186 51.945 0.241 RESID 34 (N): CB 36.499 36.499 39.002 -2.503 RESID 34 (N): H 8.839 8.839 8.224 0.615 RESID 35 (T): N 116.120 116.120 117.668 -1.548 RESID 35 (T): HA 3.559 3.559 4.093 -0.534 RESID 35 (T): C 177.347 177.347 176.348 0.999 RESID 35 (T): CA 64.686 64.686 65.668 -0.982 RESID 35 (T): CB 67.758 67.758 68.969 -1.210 RESID 35 (T): H 7.939 7.939 8.480 -0.541 RESID 36 (D): N 123.528 123.528 121.650 1.878 RESID 36 (D): HA 4.420 4.420 4.340 0.080 RESID 36 (D): C 177.752 177.752 177.781 -0.029 RESID 36 (D): CA 57.074 57.074 57.689 -0.615 RESID 36 (D): CB 39.898 39.898 40.711 -0.813 RESID 36 (D): H 7.980 7.980 8.415 -0.435 RESID 37 (N): N 115.690 115.690 116.659 -0.969 RESID 37 (N): HA 4.266 4.266 4.521 -0.255 RESID 37 (N): C 175.589 175.589 177.080 -1.491 RESID 37 (N): CA 52.560 52.560 54.891 -2.331 RESID 37 (N): CB 37.963 37.963 37.859 0.104 RESID 37 (N): H 7.251 7.251 8.329 -1.078 RESID 38 (A): N 119.560 119.560 122.731 -3.171 RESID 38 (A): HA 4.080 4.080 4.062 0.018 RESID 38 (A): C 173.638 173.638 177.324 -3.686 RESID 38 (A): CA 52.220 52.220 53.977 -1.757 RESID 38 (A): CB 22.871 22.871 18.783 4.088 RESID 38 (A): H 7.142 7.142 8.158 -1.016 RESID 39 (D): N 115.003 115.003 119.794 -4.791 RESID 39 (D): HA 4.940 4.940 4.724 0.216 RESID 39 (D): C 177.163 177.163 176.837 0.326 RESID 39 (D): CA 52.171 52.171 54.491 -2.320 RESID 39 (D): CB 38.946 38.946 40.100 -1.155 RESID 39 (D): H 7.096 7.096 7.883 -0.787 RESID 40 (L): N 123.245 123.245 124.259 -1.014 RESID 40 (L): HA 4.071 4.071 4.242 -0.171 RESID 40 (L): C 175.865 175.865 177.830 -1.965 RESID 40 (L): CA 56.593 56.593 56.221 0.371 RESID 40 (L): CB 41.929 41.929 41.951 -0.022 RESID 40 (L): H 8.572 8.572 7.875 0.697 RESID 41 (N): N 112.723 112.723 114.253 -1.530 RESID 41 (N): HA 4.999 4.999 4.945 0.054 RESID 41 (N): C 173.846 173.846 175.346 -1.500 RESID 41 (N): CA 51.233 51.233 52.018 -0.785 RESID 41 (N): CB 37.395 37.395 39.325 -1.930 RESID 41 (N): H 8.004 8.004 7.911 0.093 RESID 42 (E): N 115.798 115.798 115.046 0.752 RESID 42 (E): HA 3.952 3.952 4.304 -0.352 RESID 42 (E): C 175.172 175.172 175.827 -0.655 RESID 42 (E): CA 57.351 57.351 57.557 -0.206 RESID 42 (E): CB 28.221 28.221 27.281 0.940 RESID 42 (E): H 7.642 7.642 8.481 -0.839 RESID 43 (D): N 117.453 117.453 116.754 0.699 RESID 43 (D): HA 4.839 4.839 4.519 0.320 RESID 43 (D): C 178.129 178.129 177.483 0.646 RESID 43 (D): CA 52.638 52.638 54.284 -1.646 RESID 43 (D): CB 41.214 41.214 41.244 -0.030 RESID 43 (D): H 8.473 8.473 8.504 -0.031 RESID 44 (G): N 112.490 112.490 109.372 3.118 RESID 44 (G): C 173.717 173.717 173.463 0.254 RESID 44 (G): CA 45.317 45.317 44.964 0.353 RESID 44 (G): H 10.139 10.139 8.683 1.456 RESID 45 (R): N 118.154 118.154 118.168 -0.014 RESID 45 (R): HA 4.788 4.788 4.684 0.104 RESID 45 (R): C 175.602 175.602 174.602 1.000 RESID 45 (R): CA 53.832 53.832 54.123 -0.291 RESID 45 (R): CB 33.664 33.664 33.034 0.630 RESID 45 (R): H 7.994 7.994 8.384 -0.390 RESID 46 (V): N 126.392 126.392 122.619 3.773 RESID 46 (V): HA 4.790 4.790 4.544 0.246 RESID 46 (V): C 174.644 174.644 175.373 -0.729 RESID 46 (V): CA 61.729 61.729 62.426 -0.697 RESID 46 (V): CB 31.666 31.666 31.097 0.569 RESID 46 (V): H 9.115 9.115 8.595 0.520 RESID 47 (N): N 126.737 126.737 126.685 0.052 RESID 47 (N): HA 4.875 4.875 4.950 -0.075 RESID 47 (N): C 176.467 176.467 175.806 0.661 RESID 47 (N): CA 52.040 52.040 51.598 0.442 RESID 47 (N): CB 39.187 39.187 39.442 -0.255 RESID 47 (N): H 10.077 10.077 8.928 1.149 RESID 48 (S): N 113.409 113.409 114.053 -0.644 RESID 48 (S): HA 4.086 4.086 4.203 -0.117 RESID 48 (S): C 176.671 176.671 176.039 0.632 RESID 48 (S): CA 62.375 62.375 61.592 0.783 RESID 48 (S): CB 62.375 62.375 62.725 -0.350 RESID 48 (S): H 8.936 8.936 8.774 0.162 RESID 49 (T): N 121.885 121.885 117.551 4.334 RESID 49 (T): HA 4.112 4.112 3.973 0.139 RESID 49 (T): C 177.320 177.320 176.365 0.955 RESID 49 (T): CA 66.713 66.713 66.487 0.226 RESID 49 (T): CB 67.787 67.787 68.179 -0.392 RESID 49 (T): H 8.124 8.124 7.757 0.367 RESID 50 (D): N 120.401 120.401 122.458 -2.057 RESID 50 (D): HA 4.370 4.370 4.369 0.001 RESID 50 (D): C 177.033 177.033 178.435 -1.402 RESID 50 (D): CA 58.820 58.820 57.615 1.205 RESID 50 (D): CB 41.708 41.708 40.287 1.421 RESID 50 (D): H 7.560 7.560 7.763 -0.203 RESID 51 (L): N 118.174 118.174 119.989 -1.815 RESID 51 (L): HA 4.188 4.188 4.049 0.139 RESID 51 (L): C 177.441 177.441 178.701 -1.260 RESID 51 (L): CA 58.137 58.137 57.948 0.189 RESID 51 (L): CB 41.847 41.847 41.824 0.023 RESID 51 (L): H 7.134 7.134 7.614 -0.480 RESID 52 (G): N 105.596 105.596 106.855 -1.259 RESID 52 (G): C 176.764 176.764 175.844 0.920 RESID 52 (G): CA 47.642 47.642 46.754 0.888 RESID 52 (G): H 8.034 8.034 7.412 0.622 RESID 53 (I): N 122.043 122.043 123.310 -1.267 RESID 53 (I): HA 3.449 3.449 3.490 -0.041 RESID 53 (I): C 177.112 177.112 177.476 -0.364 RESID 53 (I): CA 65.388 65.388 64.957 0.431 RESID 53 (I): CB 38.258 38.258 37.790 0.468 RESID 53 (I): H 7.611 7.611 8.052 -0.441 RESID 54 (L): N 120.787 120.787 120.609 0.178 RESID 54 (L): HA 3.941 3.941 3.958 -0.017 RESID 54 (L): C 175.340 175.340 178.367 -3.027 RESID 54 (L): CA 58.195 58.195 58.728 -0.533 RESID 54 (L): CB 41.221 41.221 41.640 -0.419 RESID 54 (L): H 8.323 8.323 8.398 -0.075 RESID 55 (K): N 116.833 116.833 118.734 -1.901 RESID 55 (K): HA 3.884 3.884 3.946 -0.062 RESID 55 (K): C 179.067 179.067 179.275 -0.208 RESID 55 (K): CA 60.651 60.651 59.978 0.673 RESID 55 (K): CB 32.009 32.009 32.220 -0.211 RESID 55 (K): H 8.356 8.356 7.522 0.834 RESID 56 (R): N 117.092 117.092 119.525 -2.433 RESID 56 (R): HA 3.916 3.916 3.990 -0.074 RESID 56 (R): C 178.223 178.223 178.473 -0.250 RESID 56 (R): CA 60.351 60.351 59.622 0.729 RESID 56 (R): CB 30.780 30.780 30.275 0.505 RESID 56 (R): H 7.543 7.543 8.198 -0.655 RESID 57 (Y): N 122.187 122.187 121.605 0.582 RESID 57 (Y): HA 4.392 4.392 4.589 -0.197 RESID 57 (Y): C 180.009 180.009 178.713 1.296 RESID 57 (Y): CA 61.579 61.579 61.161 0.418 RESID 57 (Y): CB 38.836 38.836 38.661 0.175 RESID 57 (Y): H 8.592 8.592 8.364 0.228 RESID 58 (I): N 122.825 122.825 117.056 5.769 RESID 58 (I): HA 3.680 3.680 3.836 -0.156 RESID 58 (I): C 178.186 178.186 176.412 1.774 RESID 58 (I): CA 64.768 64.768 63.768 1.000 RESID 58 (I): CB 37.720 37.720 38.147 -0.427 RESID 58 (I): H 8.779 8.779 7.922 0.857 RESID 59 (L): N 118.552 118.552 117.965 0.587 RESID 59 (L): HA 4.223 4.223 4.322 -0.099 RESID 59 (L): C 175.937 175.937 176.151 -0.214 RESID 59 (L): CA 55.512 55.512 54.203 1.309 RESID 59 (L): CB 42.426 42.426 41.594 0.832 RESID 59 (L): H 7.539 7.539 7.554 -0.015 RESID 60 (K): N 113.650 113.650 115.998 -2.348 RESID 60 (K): HA 3.995 3.995 3.846 0.149 RESID 60 (K): C 176.535 176.535 175.956 0.579 RESID 60 (K): CA 57.291 57.291 57.528 -0.237 RESID 60 (K): CB 28.271 28.271 29.114 -0.843 RESID 60 (K): H 7.815 7.815 7.448 0.367 RESID 61 (E): N 117.535 117.535 116.215 1.320 RESID 61 (E): HA 4.144 4.144 4.367 -0.223 RESID 61 (E): C 176.992 176.992 176.442 0.550 RESID 61 (E): CA 57.689 57.689 57.627 0.062 RESID 61 (E): CB 30.692 30.692 31.363 -0.672 RESID 61 (E): H 8.438 8.438 8.208 0.230 RESID 62 (I): N 112.102 112.102 116.277 -4.175 RESID 62 (I): HA 4.383 4.383 4.551 -0.168 RESID 62 (I): C 175.425 175.425 174.908 0.517 RESID 62 (I): CA 59.926 59.926 60.121 -0.195 RESID 62 (I): CB 41.748 41.748 40.419 1.329 RESID 62 (I): H 6.867 6.867 7.362 -0.495 RESID 63 (D): N 119.719 119.719 123.209 -3.490 RESID 63 (D): HA 4.674 4.674 4.831 -0.157 RESID 63 (D): C 176.202 176.202 176.418 -0.216 RESID 63 (D): CA 54.818 54.818 54.966 -0.148 RESID 63 (D): CB 42.217 42.217 42.018 0.199 RESID 63 (D): H 8.561 8.561 8.765 -0.204 RESID 64 (T): N 113.289 113.289 116.203 -2.914 RESID 64 (T): HA 4.712 4.712 4.362 0.350 RESID 64 (T): C 170.854 170.854 173.552 -2.698 RESID 64 (T): CA 61.269 61.269 62.942 -1.673 RESID 64 (T): CB 71.993 71.993 68.409 3.584 RESID 64 (T): H 7.410 7.410 7.927 -0.517 RESID 65 (L): N 121.012 121.012 127.833 -6.821 RESID 65 (L): HA 4.229 4.229 4.727 -0.498 RESID 65 (L): C 174.763 174.763 175.022 -0.259 RESID 65 (L): CA 51.635 51.635 51.979 -0.344 RESID 65 (L): CB 44.520 44.520 43.956 0.564 RESID 65 (L): H 7.877 7.877 8.333 -0.456 RESID 66 (P): HA 3.992 3.992 4.035 -0.043 RESID 66 (P): C 174.419 174.419 175.038 -0.619 RESID 66 (P): CA 62.310 62.310 62.150 0.160 RESID 66 (P): CB 35.226 35.226 32.506 2.720 RESID 67 (Y): N 122.616 122.616 121.446 1.170 RESID 67 (Y): HA 4.656 4.656 4.336 0.320 RESID 67 (Y): C 174.446 174.446 174.660 -0.214 RESID 67 (Y): CA 58.011 58.011 58.467 -0.456 RESID 67 (Y): CB 41.081 41.081 38.670 2.411 RESID 67 (Y): H 8.662 8.662 8.105 0.557 RESID 68 (K): N 126.223 126.223 130.184 -3.961 RESID 68 (K): HA 4.268 4.268 4.326 -0.058 RESID 68 (K): C 174.748 174.748 175.131 -0.383 RESID 68 (K): CA 55.603 55.603 54.448 1.155 RESID 68 (K): CB 32.770 32.770 33.034 -0.264 RESID 68 (K): H 8.112 8.112 8.175 -0.063 N HA C CA CB H RESID 3 (K): 1.275 -0.256 -0.560 0.012 0.589 0.001 RESID 4 (L): 0.813 0.050 -0.479 -0.355 -4.103 -0.385 RESID 5 (Y): -2.195 -0.542 -1.741 3.258 2.181 -0.726 RESID 6 (G): -5.427 ----- 0.001 0.367 ----- 0.557 RESID 7 (D): -0.833 -0.015 1.483 -0.034 -2.365 0.327 RESID 8 (V): 1.267 -0.028 -1.185 -0.663 -0.861 0.186 RESID 9 (N): -0.531 0.441 -0.744 -2.112 -0.568 0.121 RESID 10 (D): -3.309 -0.144 -0.458 1.157 0.710 -0.656 RESID 11 (D): 0.234 0.127 0.921 -1.142 -0.736 -0.183 RESID 12 (G): 3.853 ----- -0.355 0.679 ----- 1.879 RESID 13 (K): -1.186 0.178 1.056 -1.605 0.802 -0.255 RESID 14 (V): 1.987 0.150 -0.327 -0.180 0.187 0.470 RESID 15 (N): 0.286 -0.151 -0.056 0.915 -2.493 0.547 RESID 16 (S): -3.264 -0.188 0.167 1.032 -0.400 -0.070 RESID 17 (T): 2.485 -0.112 0.977 0.457 -0.668 -0.319 RESID 18 (D): -0.879 -0.124 -0.560 1.633 1.829 0.083 RESID 19 (A): -3.068 -0.008 0.305 0.144 -1.049 -0.434 RESID 20 (V): 2.294 -0.187 0.768 1.683 0.600 0.333 RESID 21 (A): -1.546 -0.064 -0.312 0.027 -0.512 0.140 RESID 22 (L): -2.020 0.069 -0.529 0.065 -0.229 0.299 RESID 23 (K): 0.826 -0.024 -1.387 0.180 -0.109 0.410 RESID 24 (R): -1.767 -0.035 0.035 0.551 -0.614 0.238 RESID 25 (Y): -0.359 -0.036 1.160 0.624 0.738 0.679 RESID 26 (V): 2.564 0.080 0.816 0.018 0.069 0.881 RESID 27 (L): 1.341 -0.097 0.791 1.632 -0.224 0.534 RESID 28 (R): -1.224 0.285 0.264 -0.892 0.412 0.246 RESID 29 (S): -2.456 -0.064 -0.368 -0.342 -0.094 -0.205 RESID 30 (G): -0.093 ----- 0.423 1.161 ----- 0.157 RESID 31 (I): -0.710 -0.019 -0.376 -0.056 -0.020 -0.516 RESID 32 (S): -3.463 0.254 0.240 -1.431 -0.006 -0.291 RESID 33 (I): -0.834 0.226 0.335 -0.145 1.395 0.276 RESID 34 (N): -1.795 -0.282 0.065 0.241 -2.503 0.615 RESID 35 (T): -1.548 -0.534 0.999 -0.982 -1.210 -0.541 RESID 36 (D): 1.878 0.080 -0.029 -0.615 -0.813 -0.435 RESID 37 (N): -0.969 -0.255 -1.491 -2.331 0.104 -1.078 RESID 38 (A): -3.171 0.018 -3.686 -1.757 4.088 -1.016 RESID 39 (D): -4.791 0.216 0.326 -2.320 -1.155 -0.787 RESID 40 (L): -1.014 -0.171 -1.965 0.371 -0.022 0.697 RESID 41 (N): -1.530 0.054 -1.500 -0.785 -1.930 0.093 RESID 42 (E): 0.752 -0.352 -0.655 -0.206 0.940 -0.839 RESID 43 (D): 0.699 0.320 0.646 -1.646 -0.030 -0.031 RESID 44 (G): 3.118 ----- 0.254 0.353 ----- 1.456 RESID 45 (R): -0.014 0.104 1.000 -0.291 0.630 -0.390 RESID 46 (V): 3.773 0.246 -0.729 -0.697 0.569 0.520 RESID 47 (N): 0.052 -0.075 0.661 0.442 -0.255 1.149 RESID 48 (S): -0.644 -0.117 0.632 0.783 -0.350 0.162 RESID 49 (T): 4.334 0.139 0.955 0.226 -0.392 0.367 RESID 50 (D): -2.057 0.001 -1.402 1.205 1.421 -0.203 RESID 51 (L): -1.815 0.139 -1.260 0.189 0.023 -0.480 RESID 52 (G): -1.259 ----- 0.920 0.888 ----- 0.622 RESID 53 (I): -1.267 -0.041 -0.364 0.431 0.468 -0.441 RESID 54 (L): 0.178 -0.017 -3.027 -0.533 -0.419 -0.075 RESID 55 (K): -1.901 -0.062 -0.208 0.673 -0.211 0.834 RESID 56 (R): -2.433 -0.074 -0.250 0.729 0.505 -0.655 RESID 57 (Y): 0.582 -0.197 1.296 0.418 0.175 0.228 RESID 58 (I): 5.769 -0.156 1.774 1.000 -0.427 0.857 RESID 59 (L): 0.587 -0.099 -0.214 1.309 0.832 -0.015 RESID 60 (K): -2.348 0.149 0.579 -0.237 -0.843 0.367 RESID 61 (E): 1.320 -0.223 0.550 0.062 -0.672 0.230 RESID 62 (I): -4.175 -0.168 0.517 -0.195 1.329 -0.495 RESID 63 (D): -3.490 -0.157 -0.216 -0.148 0.199 -0.204 RESID 64 (T): -2.914 0.350 -2.698 -1.673 3.584 -0.517 RESID 65 (L): -6.821 -0.498 -0.259 -0.344 0.564 -0.456 RESID 66 (P): ----- -0.043 -0.619 0.160 2.720 ----- RESID 67 (Y): 1.170 0.320 -0.214 -0.456 2.411 0.557 RESID 68 (K): -3.961 -0.058 -0.383 1.155 -0.264 -0.063 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 66 Average Difference: 0.617 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 72 Average Difference: -0.005 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 67 Average Difference: 0.148 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 67 Average Difference: -0.046 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 62 Average Difference: -0.062 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 66 Average Difference: -0.075 +/- 0.575 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 116.666 0.034 RESID 2 (T): HA 4.313 4.313 4.503 -0.190 RESID 2 (T): C 173.968 173.968 174.171 -0.203 RESID 2 (T): CA 62.326 62.326 61.561 0.765 RESID 2 (T): CB 70.154 70.154 70.030 0.124 RESID 2 (T): H 8.657 8.657 8.393 0.265 RESID 3 (K): N 125.500 125.500 126.837 -1.337 RESID 3 (K): HA 4.065 4.065 4.259 -0.194 RESID 3 (K): C 174.926 174.926 175.446 -0.520 RESID 3 (K): CA 56.839 56.839 56.635 0.204 RESID 3 (K): CB 32.777 32.777 31.813 0.964 RESID 3 (K): H 8.318 8.318 8.499 -0.181 RESID 4 (L): N 127.473 127.473 125.955 1.518 RESID 4 (L): HA 4.483 4.483 4.367 0.116 RESID 4 (L): C 174.734 174.734 175.498 -0.764 RESID 4 (L): CA 53.259 53.259 53.376 -0.117 RESID 4 (L): CB 40.929 40.929 44.676 -3.747 RESID 4 (L): H 7.726 7.726 7.988 -0.262 RESID 5 (Y): N 123.074 123.074 124.962 -1.888 RESID 5 (Y): HA 3.623 3.623 4.355 -0.732 RESID 5 (Y): C 175.406 175.406 176.713 -1.307 RESID 5 (Y): CA 61.812 61.812 58.995 2.817 RESID 5 (Y): CB 39.110 39.110 36.256 2.854 RESID 5 (Y): H 7.816 7.816 8.613 -0.797 RESID 6 (G): N 108.614 108.614 113.896 -5.282 RESID 6 (G): C 172.585 172.585 173.722 -1.137 RESID 6 (G): CA 45.387 45.387 44.659 0.728 RESID 6 (G): H 8.915 8.915 8.281 0.634 RESID 7 (D): N 118.023 118.023 123.746 -5.723 RESID 7 (D): HA 4.984 4.984 4.736 0.248 RESID 7 (D): C 177.806 177.806 177.210 0.596 RESID 7 (D): CA 52.192 52.192 53.163 -0.971 RESID 7 (D): CB 39.150 39.150 40.054 -0.904 RESID 7 (D): H 7.976 7.976 8.144 -0.168 RESID 8 (V): N 120.293 120.293 120.124 0.169 RESID 8 (V): HA 3.983 3.983 4.174 -0.191 RESID 8 (V): C 175.717 175.717 176.600 -0.883 RESID 8 (V): CA 63.446 63.446 63.263 0.183 RESID 8 (V): CB 31.271 31.271 31.768 -0.497 RESID 8 (V): H 8.156 8.156 7.842 0.314 RESID 9 (N): N 115.226 115.226 116.026 -0.800 RESID 9 (N): HA 4.989 4.989 4.619 0.370 RESID 9 (N): C 174.626 174.626 174.998 -0.372 RESID 9 (N): CA 50.950 50.950 52.896 -1.946 RESID 9 (N): CB 37.701 37.701 38.618 -0.917 RESID 9 (N): H 8.008 8.008 7.846 0.162 RESID 10 (D): N 115.600 115.600 117.168 -1.568 RESID 10 (D): HA 4.436 4.436 4.528 -0.092 RESID 10 (D): C 175.125 175.125 175.993 -0.868 RESID 10 (D): CA 56.235 56.235 55.416 0.820 RESID 10 (D): CB 40.200 40.200 38.489 1.711 RESID 10 (D): H 7.374 7.374 8.524 -1.150 RESID 11 (D): N 118.402 118.402 117.325 1.077 RESID 11 (D): HA 4.817 4.817 4.616 0.201 RESID 11 (D): C 178.299 178.299 176.907 1.392 RESID 11 (D): CA 52.821 52.821 52.916 -0.095 RESID 11 (D): CB 41.114 41.114 41.422 -0.308 RESID 11 (D): H 8.801 8.801 9.003 -0.202 RESID 12 (G): N 112.353 112.353 107.204 5.149 RESID 12 (G): C 173.284 173.284 173.742 -0.458 RESID 12 (G): CA 45.624 45.624 45.217 0.407 RESID 12 (G): H 10.293 10.293 8.519 1.774 RESID 13 (K): N 118.118 118.118 117.771 0.347 RESID 13 (K): HA 4.659 4.659 4.551 0.108 RESID 13 (K): C 175.595 175.595 174.602 0.993 RESID 13 (K): CA 53.758 53.758 54.587 -0.829 RESID 13 (K): CB 36.339 36.339 35.455 0.884 RESID 13 (K): H 7.848 7.848 8.868 -1.020 RESID 14 (V): N 126.591 126.591 122.059 4.532 RESID 14 (V): HA 4.755 4.755 4.691 0.064 RESID 14 (V): C 175.052 175.052 174.902 0.150 RESID 14 (V): CA 62.070 62.070 61.434 0.635 RESID 14 (V): CB 31.455 31.455 31.652 -0.197 RESID 14 (V): H 9.109 9.109 8.614 0.495 RESID 15 (N): N 126.287 126.287 125.713 0.574 RESID 15 (N): HA 4.815 4.815 5.087 -0.272 RESID 15 (N): C 176.340 176.340 175.817 0.523 RESID 15 (N): CA 52.275 52.275 51.676 0.599 RESID 15 (N): CB 39.220 39.220 40.325 -1.105 RESID 15 (N): H 10.071 10.071 9.130 0.941 RESID 16 (S): N 113.168 113.168 114.986 -1.818 RESID 16 (S): HA 4.047 4.047 4.332 -0.285 RESID 16 (S): C 176.197 176.197 176.114 0.083 RESID 16 (S): CA 62.681 62.681 61.350 1.331 RESID 16 (S): CB 62.681 62.681 63.039 -0.358 RESID 16 (S): H 8.825 8.825 8.594 0.231 RESID 17 (T): N 119.391 119.391 117.891 1.500 RESID 17 (T): HA 3.983 3.983 4.040 -0.057 RESID 17 (T): C 177.149 177.149 176.450 0.699 RESID 17 (T): CA 66.791 66.791 66.397 0.394 RESID 17 (T): CB 67.757 67.757 68.347 -0.589 RESID 17 (T): H 7.946 7.946 8.282 -0.336 RESID 18 (D): N 120.318 120.318 120.655 -0.337 RESID 18 (D): HA 4.370 4.370 4.406 -0.036 RESID 18 (D): C 177.168 177.168 177.764 -0.596 RESID 18 (D): CA 58.914 58.914 57.128 1.786 RESID 18 (D): CB 42.162 42.162 40.223 1.939 RESID 18 (D): H 7.995 7.995 7.755 0.240 RESID 19 (A): N 120.191 120.191 123.419 -3.228 RESID 19 (A): HA 4.048 4.048 4.104 -0.056 RESID 19 (A): C 179.549 179.549 179.032 0.517 RESID 19 (A): CA 55.413 55.413 55.158 0.255 RESID 19 (A): CB 17.313 17.313 18.619 -1.306 RESID 19 (A): H 7.085 7.085 7.560 -0.475 RESID 20 (V): N 120.613 120.613 118.704 1.909 RESID 20 (V): HA 3.611 3.611 3.626 -0.015 RESID 20 (V): C 178.153 178.153 177.448 0.705 RESID 20 (V): CA 66.767 66.767 65.677 1.090 RESID 20 (V): CB 31.868 31.868 31.744 0.124 RESID 20 (V): H 7.835 7.835 7.618 0.217 RESID 21 (A): N 121.767 121.767 121.907 -0.140 RESID 21 (A): HA 4.062 4.062 4.126 -0.064 RESID 21 (A): C 179.298 179.298 179.373 -0.075 RESID 21 (A): CA 55.244 55.244 55.122 0.122 RESID 21 (A): CB 17.789 17.789 18.320 -0.530 RESID 21 (A): H 7.804 7.804 7.739 0.065 RESID 22 (L): N 117.555 117.555 119.696 -2.141 RESID 22 (L): HA 4.146 4.146 4.077 0.069 RESID 22 (L): C 177.914 177.914 178.397 -0.483 RESID 22 (L): CA 57.693 57.693 57.433 0.260 RESID 22 (L): CB 41.515 41.515 41.746 -0.231 RESID 22 (L): H 8.619 8.619 7.733 0.886 RESID 23 (K): N 120.335 120.335 119.066 1.269 RESID 23 (K): HA 3.919 3.919 3.934 -0.015 RESID 23 (K): C 177.731 177.731 178.945 -1.214 RESID 23 (K): CA 60.337 60.337 59.982 0.355 RESID 23 (K): CB 32.098 32.098 32.337 -0.239 RESID 23 (K): H 8.230 8.230 8.025 0.205 RESID 24 (R): N 116.831 116.831 118.833 -2.002 RESID 24 (R): HA 3.959 3.959 4.026 -0.067 RESID 24 (R): C 178.616 178.616 178.528 0.088 RESID 24 (R): CA 59.957 59.957 59.459 0.498 RESID 24 (R): CB 29.563 29.563 30.162 -0.599 RESID 24 (R): H 7.927 7.927 7.564 0.363 RESID 25 (Y): N 120.960 120.960 121.752 -0.792 RESID 25 (Y): HA 4.210 4.210 4.234 -0.024 RESID 25 (Y): C 179.465 179.465 178.514 0.951 RESID 25 (Y): CA 61.845 61.845 61.216 0.629 RESID 25 (Y): CB 39.065 39.065 38.356 0.709 RESID 25 (Y): H 8.321 8.321 7.660 0.661 RESID 26 (V): N 120.405 120.405 117.233 3.172 RESID 26 (V): HA 3.774 3.774 3.939 -0.165 RESID 26 (V): C 177.826 177.826 176.912 0.914 RESID 26 (V): CA 65.440 65.440 64.892 0.548 RESID 26 (V): CB 31.557 31.557 31.962 -0.405 RESID 26 (V): H 8.803 8.803 7.992 0.811 RESID 27 (L): N 119.247 119.247 118.814 0.433 RESID 27 (L): HA 4.276 4.276 4.444 -0.168 RESID 27 (L): C 176.753 176.753 175.999 0.754 RESID 27 (L): CA 55.675 55.675 54.016 1.659 RESID 27 (L): CB 41.593 41.593 41.665 -0.072 RESID 27 (L): H 7.898 7.898 7.464 0.434 RESID 28 (R): N 116.082 116.082 117.181 -1.099 RESID 28 (R): HA 4.114 4.114 3.801 0.313 RESID 28 (R): C 176.521 176.521 176.006 0.515 RESID 28 (R): CA 56.154 56.154 57.181 -1.027 RESID 28 (R): CB 27.471 27.471 27.969 -0.498 RESID 28 (R): H 7.993 7.993 7.646 0.347 RESID 29 (S): N 113.579 113.579 114.987 -1.408 RESID 29 (S): HA 4.305 4.305 4.335 -0.030 RESID 29 (S): C 175.368 175.368 175.594 -0.226 RESID 29 (S): CA 59.699 59.699 60.130 -0.430 RESID 29 (S): CB 63.908 63.908 63.907 0.001 RESID 29 (S): H 8.094 8.094 8.159 -0.065 RESID 30 (G): N 109.920 109.920 109.700 0.220 RESID 30 (G): C 174.115 174.115 173.839 0.276 RESID 30 (G): CA 45.771 45.771 44.754 1.017 RESID 30 (G): H 8.577 8.577 8.292 0.285 RESID 31 (I): N 119.084 119.084 120.190 -1.106 RESID 31 (I): HA 4.358 4.358 4.320 0.038 RESID 31 (I): C 174.392 174.392 175.061 -0.669 RESID 31 (I): CA 60.246 60.246 60.274 -0.028 RESID 31 (I): CB 39.579 39.579 39.441 0.138 RESID 31 (I): H 7.387 7.387 7.562 -0.175 RESID 32 (S): N 120.582 120.582 124.293 -3.711 RESID 32 (S): HA 4.845 4.845 4.648 0.197 RESID 32 (S): C 173.891 173.891 174.280 -0.389 RESID 32 (S): CA 57.603 57.603 58.669 -1.066 RESID 32 (S): CB 63.849 63.849 63.238 0.611 RESID 32 (S): H 8.339 8.339 8.589 -0.250 RESID 33 (I): N 116.629 116.629 120.163 -3.534 RESID 33 (I): HA 4.633 4.633 4.572 0.061 RESID 33 (I): C 174.195 174.195 174.003 0.192 RESID 33 (I): CA 59.112 59.112 59.313 -0.201 RESID 33 (I): CB 42.582 42.582 40.687 1.895 RESID 33 (I): H 7.873 7.873 7.926 -0.053 RESID 34 (N): N 118.342 118.342 120.771 -2.429 RESID 34 (N): HA 4.736 4.736 4.855 -0.119 RESID 34 (N): C 176.217 176.217 176.238 -0.021 RESID 34 (N): CA 52.186 52.186 52.883 -0.697 RESID 34 (N): CB 36.499 36.499 38.909 -2.410 RESID 34 (N): H 8.839 8.839 8.301 0.538 RESID 35 (T): N 116.120 116.120 118.623 -2.503 RESID 35 (T): HA 3.559 3.559 3.942 -0.383 RESID 35 (T): C 177.347 177.347 176.059 1.288 RESID 35 (T): CA 64.686 64.686 65.807 -1.121 RESID 35 (T): CB 67.758 67.758 68.697 -0.938 RESID 35 (T): H 7.939 7.939 8.171 -0.232 RESID 36 (D): N 123.528 123.528 122.084 1.444 RESID 36 (D): HA 4.420 4.420 4.412 0.008 RESID 36 (D): C 177.752 177.752 177.522 0.230 RESID 36 (D): CA 57.074 57.074 57.296 -0.222 RESID 36 (D): CB 39.898 39.898 40.596 -0.698 RESID 36 (D): H 7.980 7.980 8.828 -0.848 RESID 37 (N): N 115.690 115.690 116.550 -0.860 RESID 37 (N): HA 4.266 4.266 4.534 -0.268 RESID 37 (N): C 175.589 175.589 176.983 -1.394 RESID 37 (N): CA 52.560 52.560 55.153 -2.593 RESID 37 (N): CB 37.963 37.963 38.083 -0.120 RESID 37 (N): H 7.251 7.251 8.285 -1.034 RESID 38 (A): N 119.560 119.560 122.983 -3.423 RESID 38 (A): HA 4.080 4.080 4.026 0.054 RESID 38 (A): C 173.638 173.638 177.304 -3.666 RESID 38 (A): CA 52.220 52.220 54.034 -1.814 RESID 38 (A): CB 22.871 22.871 18.721 4.150 RESID 38 (A): H 7.142 7.142 8.305 -1.163 RESID 39 (D): N 115.003 115.003 119.123 -4.120 RESID 39 (D): HA 4.940 4.940 4.661 0.279 RESID 39 (D): C 177.163 177.163 176.586 0.577 RESID 39 (D): CA 52.171 52.171 54.664 -2.493 RESID 39 (D): CB 38.946 38.946 40.483 -1.538 RESID 39 (D): H 7.096 7.096 7.863 -0.767 RESID 40 (L): N 123.245 123.245 124.653 -1.408 RESID 40 (L): HA 4.071 4.071 4.238 -0.167 RESID 40 (L): C 175.865 175.865 177.964 -2.099 RESID 40 (L): CA 56.593 56.593 56.057 0.535 RESID 40 (L): CB 41.929 41.929 42.162 -0.233 RESID 40 (L): H 8.572 8.572 8.067 0.505 RESID 41 (N): N 112.723 112.723 114.231 -1.508 RESID 41 (N): HA 4.999 4.999 4.933 0.066 RESID 41 (N): C 173.846 173.846 175.447 -1.601 RESID 41 (N): CA 51.233 51.233 52.716 -1.483 RESID 41 (N): CB 37.395 37.395 39.066 -1.671 RESID 41 (N): H 8.004 8.004 8.194 -0.190 RESID 42 (E): N 115.798 115.798 116.776 -0.978 RESID 42 (E): HA 3.952 3.952 4.262 -0.310 RESID 42 (E): C 175.172 175.172 175.921 -0.749 RESID 42 (E): CA 57.351 57.351 57.588 -0.237 RESID 42 (E): CB 28.221 28.221 27.048 1.173 RESID 42 (E): H 7.642 7.642 8.635 -0.993 RESID 43 (D): N 117.453 117.453 118.082 -0.629 RESID 43 (D): HA 4.839 4.839 4.557 0.282 RESID 43 (D): C 178.129 178.129 177.749 0.380 RESID 43 (D): CA 52.638 52.638 54.228 -1.590 RESID 43 (D): CB 41.214 41.214 41.194 0.020 RESID 43 (D): H 8.473 8.473 8.971 -0.498 RESID 44 (G): N 112.490 112.490 107.214 5.276 RESID 44 (G): C 173.717 173.717 173.665 0.052 RESID 44 (G): CA 45.317 45.317 44.897 0.420 RESID 44 (G): H 10.139 10.139 8.325 1.814 RESID 45 (R): N 118.154 118.154 116.575 1.579 RESID 45 (R): HA 4.788 4.788 4.626 0.162 RESID 45 (R): C 175.602 175.602 173.689 1.913 RESID 45 (R): CA 53.832 53.832 54.525 -0.693 RESID 45 (R): CB 33.664 33.664 32.334 1.330 RESID 45 (R): H 7.994 7.994 8.504 -0.510 RESID 46 (V): N 126.392 126.392 122.428 3.964 RESID 46 (V): HA 4.790 4.790 4.325 0.465 RESID 46 (V): C 174.644 174.644 175.389 -0.745 RESID 46 (V): CA 61.729 61.729 61.731 -0.002 RESID 46 (V): CB 31.666 31.666 29.642 2.024 RESID 46 (V): H 9.115 9.115 8.502 0.613 RESID 47 (N): N 126.737 126.737 127.297 -0.560 RESID 47 (N): HA 4.875 4.875 4.956 -0.081 RESID 47 (N): C 176.467 176.467 175.986 0.481 RESID 47 (N): CA 52.040 52.040 51.686 0.354 RESID 47 (N): CB 39.187 39.187 39.483 -0.296 RESID 47 (N): H 10.077 10.077 9.187 0.890 RESID 48 (S): N 113.409 113.409 114.236 -0.827 RESID 48 (S): HA 4.086 4.086 4.220 -0.134 RESID 48 (S): C 176.671 176.671 176.205 0.466 RESID 48 (S): CA 62.375 62.375 61.635 0.740 RESID 48 (S): CB 62.375 62.375 62.659 -0.284 RESID 48 (S): H 8.936 8.936 8.810 0.126 RESID 49 (T): N 121.885 121.885 118.469 3.416 RESID 49 (T): HA 4.112 4.112 3.899 0.213 RESID 49 (T): C 177.320 177.320 176.489 0.831 RESID 49 (T): CA 66.713 66.713 66.673 0.040 RESID 49 (T): CB 67.787 67.787 68.325 -0.538 RESID 49 (T): H 8.124 8.124 7.610 0.514 RESID 50 (D): N 120.401 120.401 122.146 -1.745 RESID 50 (D): HA 4.370 4.370 4.287 0.083 RESID 50 (D): C 177.033 177.033 178.479 -1.446 RESID 50 (D): CA 58.820 58.820 57.514 1.306 RESID 50 (D): CB 41.708 41.708 40.333 1.375 RESID 50 (D): H 7.560 7.560 7.959 -0.399 RESID 51 (L): N 118.174 118.174 121.337 -3.163 RESID 51 (L): HA 4.188 4.188 3.961 0.227 RESID 51 (L): C 177.441 177.441 178.615 -1.174 RESID 51 (L): CA 58.137 58.137 58.030 0.107 RESID 51 (L): CB 41.847 41.847 41.898 -0.050 RESID 51 (L): H 7.134 7.134 7.613 -0.479 RESID 52 (G): N 105.596 105.596 106.294 -0.698 RESID 52 (G): C 176.764 176.764 175.947 0.817 RESID 52 (G): CA 47.642 47.642 47.142 0.500 RESID 52 (G): H 8.034 8.034 8.097 -0.063 RESID 53 (I): N 122.043 122.043 122.504 -0.461 RESID 53 (I): HA 3.449 3.449 3.729 -0.280 RESID 53 (I): C 177.112 177.112 177.390 -0.278 RESID 53 (I): CA 65.388 65.388 64.381 1.007 RESID 53 (I): CB 38.258 38.258 37.942 0.316 RESID 53 (I): H 7.611 7.611 7.462 0.149 RESID 54 (L): N 120.787 120.787 121.805 -1.018 RESID 54 (L): HA 3.941 3.941 3.938 0.003 RESID 54 (L): C 175.340 175.340 178.525 -3.185 RESID 54 (L): CA 58.195 58.195 58.640 -0.445 RESID 54 (L): CB 41.221 41.221 41.836 -0.615 RESID 54 (L): H 8.323 8.323 8.111 0.212 RESID 55 (K): N 116.833 116.833 118.860 -2.027 RESID 55 (K): HA 3.884 3.884 3.950 -0.066 RESID 55 (K): C 179.067 179.067 179.051 0.016 RESID 55 (K): CA 60.651 60.651 60.123 0.528 RESID 55 (K): CB 32.009 32.009 32.361 -0.352 RESID 55 (K): H 8.356 8.356 7.735 0.621 RESID 56 (R): N 117.092 117.092 118.829 -1.737 RESID 56 (R): HA 3.916 3.916 3.991 -0.075 RESID 56 (R): C 178.223 178.223 178.647 -0.424 RESID 56 (R): CA 60.351 60.351 59.426 0.925 RESID 56 (R): CB 30.780 30.780 30.129 0.651 RESID 56 (R): H 7.543 7.543 7.562 -0.019 RESID 57 (Y): N 122.187 122.187 121.808 0.379 RESID 57 (Y): HA 4.392 4.392 4.540 -0.148 RESID 57 (Y): C 180.009 180.009 178.658 1.351 RESID 57 (Y): CA 61.579 61.579 60.993 0.586 RESID 57 (Y): CB 38.836 38.836 38.514 0.322 RESID 57 (Y): H 8.592 8.592 8.038 0.554 RESID 58 (I): N 122.825 122.825 117.077 5.748 RESID 58 (I): HA 3.680 3.680 3.796 -0.116 RESID 58 (I): C 178.186 178.186 176.481 1.705 RESID 58 (I): CA 64.768 64.768 63.885 0.883 RESID 58 (I): CB 37.720 37.720 38.095 -0.375 RESID 58 (I): H 8.779 8.779 7.694 1.085 RESID 59 (L): N 118.552 118.552 118.219 0.333 RESID 59 (L): HA 4.223 4.223 4.344 -0.121 RESID 59 (L): C 175.937 175.937 176.039 -0.102 RESID 59 (L): CA 55.512 55.512 54.202 1.310 RESID 59 (L): CB 42.426 42.426 41.619 0.807 RESID 59 (L): H 7.539 7.539 7.652 -0.113 RESID 60 (K): N 113.650 113.650 118.023 -4.373 RESID 60 (K): HA 3.995 3.995 3.802 0.193 RESID 60 (K): C 176.535 176.535 176.241 0.294 RESID 60 (K): CA 57.291 57.291 57.556 -0.265 RESID 60 (K): CB 28.271 28.271 30.290 -2.019 RESID 60 (K): H 7.815 7.815 7.397 0.418 RESID 61 (E): N 117.535 117.535 115.882 1.653 RESID 61 (E): HA 4.144 4.144 4.342 -0.198 RESID 61 (E): C 176.992 176.992 176.762 0.230 RESID 61 (E): CA 57.689 57.689 57.750 -0.061 RESID 61 (E): CB 30.692 30.692 31.096 -0.404 RESID 61 (E): H 8.438 8.438 8.404 0.034 RESID 62 (I): N 112.102 112.102 116.304 -4.202 RESID 62 (I): HA 4.383 4.383 4.448 -0.065 RESID 62 (I): C 175.425 175.425 175.280 0.145 RESID 62 (I): CA 59.926 59.926 60.512 -0.586 RESID 62 (I): CB 41.748 41.748 40.103 1.645 RESID 62 (I): H 6.867 6.867 7.440 -0.573 RESID 63 (D): N 119.719 119.719 124.693 -4.974 RESID 63 (D): HA 4.674 4.674 4.921 -0.247 RESID 63 (D): C 176.202 176.202 176.184 0.018 RESID 63 (D): CA 54.818 54.818 55.042 -0.224 RESID 63 (D): CB 42.217 42.217 42.950 -0.733 RESID 63 (D): H 8.561 8.561 8.846 -0.285 RESID 64 (T): N 113.289 113.289 118.449 -5.160 RESID 64 (T): HA 4.712 4.712 4.397 0.315 RESID 64 (T): C 170.854 170.854 173.473 -2.619 RESID 64 (T): CA 61.269 61.269 63.179 -1.910 RESID 64 (T): CB 71.993 71.993 69.432 2.561 RESID 64 (T): H 7.410 7.410 8.035 -0.625 RESID 65 (L): N 121.012 121.012 126.854 -5.842 RESID 65 (L): HA 4.229 4.229 4.678 -0.449 RESID 65 (L): C 174.763 174.763 174.924 -0.161 RESID 65 (L): CA 51.635 51.635 52.181 -0.546 RESID 65 (L): CB 44.520 44.520 44.145 0.375 RESID 65 (L): H 7.877 7.877 8.388 -0.511 RESID 66 (P): HA 3.992 3.992 4.155 -0.163 RESID 66 (P): C 174.419 174.419 174.977 -0.558 RESID 66 (P): CA 62.310 62.310 62.230 0.080 RESID 66 (P): CB 35.226 35.226 32.273 2.953 RESID 67 (Y): N 122.616 122.616 120.124 2.492 RESID 67 (Y): HA 4.656 4.656 4.348 0.308 RESID 67 (Y): C 174.446 174.446 176.010 -1.564 RESID 67 (Y): CA 58.011 58.011 58.940 -0.929 RESID 67 (Y): CB 41.081 41.081 39.704 1.377 RESID 67 (Y): H 8.662 8.662 8.059 0.603 RESID 68 (K): N 126.223 126.223 129.055 -2.832 RESID 68 (K): HA 4.268 4.268 4.214 0.054 RESID 68 (K): C 174.748 174.748 175.112 -0.364 RESID 68 (K): CA 55.603 55.603 54.786 0.817 RESID 68 (K): CB 32.770 32.770 31.521 1.249 RESID 68 (K): H 8.112 8.112 7.905 0.207 N HA C CA CB H RESID 3 (K): -1.337 -0.194 -0.520 0.204 0.964 -0.181 RESID 4 (L): 1.518 0.116 -0.764 -0.117 -3.747 -0.262 RESID 5 (Y): -1.888 -0.732 -1.307 2.817 2.854 -0.797 RESID 6 (G): -5.282 ----- -1.137 0.728 ----- 0.634 RESID 7 (D): -5.723 0.248 0.596 -0.971 -0.904 -0.168 RESID 8 (V): 0.169 -0.191 -0.883 0.183 -0.497 0.314 RESID 9 (N): -0.800 0.370 -0.372 -1.946 -0.917 0.162 RESID 10 (D): -1.568 -0.092 -0.868 0.820 1.711 -1.150 RESID 11 (D): 1.077 0.201 1.392 -0.095 -0.308 -0.202 RESID 12 (G): 5.149 ----- -0.458 0.407 ----- 1.774 RESID 13 (K): 0.347 0.108 0.993 -0.829 0.884 -1.020 RESID 14 (V): 4.532 0.064 0.150 0.635 -0.197 0.495 RESID 15 (N): 0.574 -0.272 0.523 0.599 -1.105 0.941 RESID 16 (S): -1.818 -0.285 0.083 1.331 -0.358 0.231 RESID 17 (T): 1.500 -0.057 0.699 0.394 -0.589 -0.336 RESID 18 (D): -0.337 -0.036 -0.596 1.786 1.939 0.240 RESID 19 (A): -3.228 -0.056 0.517 0.255 -1.306 -0.475 RESID 20 (V): 1.909 -0.015 0.705 1.090 0.124 0.217 RESID 21 (A): -0.140 -0.064 -0.075 0.122 -0.530 0.065 RESID 22 (L): -2.141 0.069 -0.483 0.260 -0.231 0.886 RESID 23 (K): 1.269 -0.015 -1.214 0.355 -0.239 0.205 RESID 24 (R): -2.002 -0.067 0.088 0.498 -0.599 0.363 RESID 25 (Y): -0.792 -0.024 0.951 0.629 0.709 0.661 RESID 26 (V): 3.172 -0.165 0.914 0.548 -0.405 0.811 RESID 27 (L): 0.433 -0.168 0.754 1.659 -0.072 0.434 RESID 28 (R): -1.099 0.313 0.515 -1.027 -0.498 0.347 RESID 29 (S): -1.408 -0.030 -0.226 -0.430 0.001 -0.065 RESID 30 (G): 0.220 ----- 0.276 1.017 ----- 0.285 RESID 31 (I): -1.106 0.038 -0.669 -0.028 0.138 -0.175 RESID 32 (S): -3.711 0.197 -0.389 -1.066 0.611 -0.250 RESID 33 (I): -3.534 0.061 0.192 -0.201 1.895 -0.053 RESID 34 (N): -2.429 -0.119 -0.021 -0.697 -2.410 0.538 RESID 35 (T): -2.503 -0.383 1.288 -1.121 -0.938 -0.232 RESID 36 (D): 1.444 0.008 0.230 -0.222 -0.698 -0.848 RESID 37 (N): -0.860 -0.268 -1.394 -2.593 -0.120 -1.034 RESID 38 (A): -3.423 0.054 -3.666 -1.814 4.150 -1.163 RESID 39 (D): -4.120 0.279 0.577 -2.493 -1.538 -0.767 RESID 40 (L): -1.408 -0.167 -2.099 0.535 -0.233 0.505 RESID 41 (N): -1.508 0.066 -1.601 -1.483 -1.671 -0.190 RESID 42 (E): -0.978 -0.310 -0.749 -0.237 1.173 -0.993 RESID 43 (D): -0.629 0.282 0.380 -1.590 0.020 -0.498 RESID 44 (G): 5.276 ----- 0.052 0.420 ----- 1.814 RESID 45 (R): 1.579 0.162 1.913 -0.693 1.330 -0.510 RESID 46 (V): 3.964 0.465 -0.745 -0.002 2.024 0.613 RESID 47 (N): -0.560 -0.081 0.481 0.354 -0.296 0.890 RESID 48 (S): -0.827 -0.134 0.466 0.740 -0.284 0.126 RESID 49 (T): 3.416 0.213 0.831 0.040 -0.538 0.514 RESID 50 (D): -1.745 0.083 -1.446 1.306 1.375 -0.399 RESID 51 (L): -3.163 0.227 -1.174 0.107 -0.050 -0.479 RESID 52 (G): -0.698 ----- 0.817 0.500 ----- -0.063 RESID 53 (I): -0.461 -0.280 -0.278 1.007 0.316 0.149 RESID 54 (L): -1.018 0.003 -3.185 -0.445 -0.615 0.212 RESID 55 (K): -2.027 -0.066 0.016 0.528 -0.352 0.621 RESID 56 (R): -1.737 -0.075 -0.424 0.925 0.651 -0.019 RESID 57 (Y): 0.379 -0.148 1.351 0.586 0.322 0.554 RESID 58 (I): 5.748 -0.116 1.705 0.883 -0.375 1.085 RESID 59 (L): 0.333 -0.121 -0.102 1.310 0.807 -0.113 RESID 60 (K): -4.373 0.193 0.294 -0.265 -2.019 0.418 RESID 61 (E): 1.653 -0.198 0.230 -0.061 -0.404 0.034 RESID 62 (I): -4.202 -0.065 0.145 -0.586 1.645 -0.573 RESID 63 (D): -4.974 -0.247 0.018 -0.224 -0.733 -0.285 RESID 64 (T): -5.160 0.315 -2.619 -1.910 2.561 -0.625 RESID 65 (L): -5.842 -0.449 -0.161 -0.546 0.375 -0.511 RESID 66 (P): ----- -0.163 -0.558 0.080 2.953 ----- RESID 67 (Y): 2.492 0.308 -1.564 -0.929 1.377 0.603 RESID 68 (K): -2.832 0.054 -0.364 0.817 1.249 0.207 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 66 Average Difference: 0.715 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 72 Average Difference: -0.009 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 67 Average Difference: 0.182 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 67 Average Difference: -0.039 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 62 Average Difference: -0.137 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 66 Average Difference: -0.057 +/- 0.626 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 116.278 0.422 RESID 2 (T): HA 4.313 4.313 4.207 0.106 RESID 2 (T): C 173.968 173.968 174.570 -0.602 RESID 2 (T): CA 62.326 62.326 61.571 0.755 RESID 2 (T): CB 70.154 70.154 70.163 -0.009 RESID 2 (T): H 8.657 8.657 8.073 0.584 RESID 3 (K): N 125.500 125.500 123.657 1.843 RESID 3 (K): HA 4.065 4.065 4.282 -0.217 RESID 3 (K): C 174.926 174.926 175.391 -0.465 RESID 3 (K): CA 56.839 56.839 56.615 0.224 RESID 3 (K): CB 32.777 32.777 31.744 1.033 RESID 3 (K): H 8.318 8.318 8.324 -0.006 RESID 4 (L): N 127.473 127.473 125.678 1.795 RESID 4 (L): HA 4.483 4.483 4.438 0.045 RESID 4 (L): C 174.734 174.734 174.790 -0.056 RESID 4 (L): CA 53.259 53.259 53.309 -0.050 RESID 4 (L): CB 40.929 40.929 44.974 -4.045 RESID 4 (L): H 7.726 7.726 7.951 -0.225 RESID 5 (Y): N 123.074 123.074 124.511 -1.437 RESID 5 (Y): HA 3.623 3.623 4.434 -0.811 RESID 5 (Y): C 175.406 175.406 176.370 -0.964 RESID 5 (Y): CA 61.812 61.812 58.655 3.157 RESID 5 (Y): CB 39.110 39.110 36.889 2.221 RESID 5 (Y): H 7.816 7.816 8.492 -0.676 RESID 6 (G): N 108.614 108.614 114.107 -5.493 RESID 6 (G): C 172.585 172.585 172.573 0.012 RESID 6 (G): CA 45.387 45.387 45.064 0.323 RESID 6 (G): H 8.915 8.915 8.470 0.445 RESID 7 (D): N 118.023 118.023 119.908 -1.885 RESID 7 (D): HA 4.984 4.984 5.402 -0.418 RESID 7 (D): C 177.806 177.806 177.059 0.747 RESID 7 (D): CA 52.192 52.192 52.018 0.174 RESID 7 (D): CB 39.150 39.150 41.561 -2.411 RESID 7 (D): H 7.976 7.976 7.573 0.403 RESID 8 (V): N 120.293 120.293 118.979 1.314 RESID 8 (V): HA 3.983 3.983 4.240 -0.257 RESID 8 (V): C 175.717 175.717 176.826 -1.109 RESID 8 (V): CA 63.446 63.446 63.522 -0.076 RESID 8 (V): CB 31.271 31.271 32.145 -0.874 RESID 8 (V): H 8.156 8.156 8.331 -0.175 RESID 9 (N): N 115.226 115.226 115.725 -0.499 RESID 9 (N): HA 4.989 4.989 4.586 0.403 RESID 9 (N): C 174.626 174.626 175.066 -0.440 RESID 9 (N): CA 50.950 50.950 53.213 -2.263 RESID 9 (N): CB 37.701 37.701 38.243 -0.542 RESID 9 (N): H 8.008 8.008 8.130 -0.122 RESID 10 (D): N 115.600 115.600 117.308 -1.708 RESID 10 (D): HA 4.436 4.436 4.508 -0.072 RESID 10 (D): C 175.125 175.125 175.067 0.058 RESID 10 (D): CA 56.235 56.235 55.430 0.805 RESID 10 (D): CB 40.200 40.200 38.762 1.438 RESID 10 (D): H 7.374 7.374 8.092 -0.718 RESID 11 (D): N 118.402 118.402 115.886 2.516 RESID 11 (D): HA 4.817 4.817 4.632 0.185 RESID 11 (D): C 178.299 178.299 177.025 1.274 RESID 11 (D): CA 52.821 52.821 53.123 -0.302 RESID 11 (D): CB 41.114 41.114 42.126 -1.012 RESID 11 (D): H 8.801 8.801 8.935 -0.134 RESID 12 (G): N 112.353 112.353 107.316 5.037 RESID 12 (G): C 173.284 173.284 173.838 -0.554 RESID 12 (G): CA 45.624 45.624 45.213 0.411 RESID 12 (G): H 10.293 10.293 8.440 1.853 RESID 13 (K): N 118.118 118.118 119.013 -0.895 RESID 13 (K): HA 4.659 4.659 4.539 0.120 RESID 13 (K): C 175.595 175.595 174.775 0.820 RESID 13 (K): CA 53.758 53.758 55.217 -1.459 RESID 13 (K): CB 36.339 36.339 35.761 0.578 RESID 13 (K): H 7.848 7.848 8.704 -0.856 RESID 14 (V): N 126.591 126.591 123.335 3.256 RESID 14 (V): HA 4.755 4.755 4.547 0.208 RESID 14 (V): C 175.052 175.052 174.979 0.073 RESID 14 (V): CA 62.070 62.070 61.570 0.500 RESID 14 (V): CB 31.455 31.455 30.607 0.848 RESID 14 (V): H 9.109 9.109 8.532 0.577 RESID 15 (N): N 126.287 126.287 125.802 0.485 RESID 15 (N): HA 4.815 4.815 4.927 -0.112 RESID 15 (N): C 176.340 176.340 176.507 -0.167 RESID 15 (N): CA 52.275 52.275 51.605 0.670 RESID 15 (N): CB 39.220 39.220 41.687 -2.467 RESID 15 (N): H 10.071 10.071 8.648 1.423 RESID 16 (S): N 113.168 113.168 116.420 -3.252 RESID 16 (S): HA 4.047 4.047 4.326 -0.279 RESID 16 (S): C 176.197 176.197 175.974 0.223 RESID 16 (S): CA 62.681 62.681 61.461 1.220 RESID 16 (S): CB 62.681 62.681 63.383 -0.702 RESID 16 (S): H 8.825 8.825 8.908 -0.083 RESID 17 (T): N 119.391 119.391 117.612 1.779 RESID 17 (T): HA 3.983 3.983 4.024 -0.041 RESID 17 (T): C 177.149 177.149 176.296 0.853 RESID 17 (T): CA 66.791 66.791 66.677 0.114 RESID 17 (T): CB 67.757 67.757 68.476 -0.719 RESID 17 (T): H 7.946 7.946 8.381 -0.435 RESID 18 (D): N 120.318 120.318 121.556 -1.238 RESID 18 (D): HA 4.370 4.370 4.475 -0.105 RESID 18 (D): C 177.168 177.168 177.569 -0.401 RESID 18 (D): CA 58.914 58.914 57.646 1.268 RESID 18 (D): CB 42.162 42.162 40.457 1.705 RESID 18 (D): H 7.995 7.995 7.793 0.202 RESID 19 (A): N 120.191 120.191 123.088 -2.897 RESID 19 (A): HA 4.048 4.048 4.080 -0.032 RESID 19 (A): C 179.549 179.549 179.008 0.541 RESID 19 (A): CA 55.413 55.413 55.161 0.252 RESID 19 (A): CB 17.313 17.313 18.652 -1.339 RESID 19 (A): H 7.085 7.085 7.467 -0.382 RESID 20 (V): N 120.613 120.613 119.179 1.434 RESID 20 (V): HA 3.611 3.611 3.703 -0.092 RESID 20 (V): C 178.153 178.153 177.516 0.637 RESID 20 (V): CA 66.767 66.767 65.355 1.412 RESID 20 (V): CB 31.868 31.868 31.180 0.688 RESID 20 (V): H 7.835 7.835 7.595 0.240 RESID 21 (A): N 121.767 121.767 122.147 -0.380 RESID 21 (A): HA 4.062 4.062 4.102 -0.040 RESID 21 (A): C 179.298 179.298 179.730 -0.432 RESID 21 (A): CA 55.244 55.244 55.211 0.033 RESID 21 (A): CB 17.789 17.789 18.257 -0.468 RESID 21 (A): H 7.804 7.804 7.778 0.026 RESID 22 (L): N 117.555 117.555 119.721 -2.166 RESID 22 (L): HA 4.146 4.146 4.104 0.042 RESID 22 (L): C 177.914 177.914 178.251 -0.337 RESID 22 (L): CA 57.693 57.693 57.209 0.484 RESID 22 (L): CB 41.515 41.515 41.672 -0.157 RESID 22 (L): H 8.619 8.619 7.578 1.041 RESID 23 (K): N 120.335 120.335 119.780 0.555 RESID 23 (K): HA 3.919 3.919 3.919 -0.000 RESID 23 (K): C 177.731 177.731 179.024 -1.293 RESID 23 (K): CA 60.337 60.337 59.901 0.436 RESID 23 (K): CB 32.098 32.098 32.305 -0.207 RESID 23 (K): H 8.230 8.230 8.111 0.119 RESID 24 (R): N 116.831 116.831 117.706 -0.875 RESID 24 (R): HA 3.959 3.959 3.983 -0.024 RESID 24 (R): C 178.616 178.616 178.707 -0.091 RESID 24 (R): CA 59.957 59.957 59.234 0.723 RESID 24 (R): CB 29.563 29.563 30.055 -0.492 RESID 24 (R): H 7.927 7.927 7.715 0.212 RESID 25 (Y): N 120.960 120.960 121.052 -0.092 RESID 25 (Y): HA 4.210 4.210 4.191 0.019 RESID 25 (Y): C 179.465 179.465 177.968 1.497 RESID 25 (Y): CA 61.845 61.845 61.495 0.350 RESID 25 (Y): CB 39.065 39.065 38.352 0.713 RESID 25 (Y): H 8.321 8.321 7.551 0.770 RESID 26 (V): N 120.405 120.405 118.490 1.915 RESID 26 (V): HA 3.774 3.774 3.927 -0.153 RESID 26 (V): C 177.826 177.826 177.360 0.466 RESID 26 (V): CA 65.440 65.440 65.371 0.069 RESID 26 (V): CB 31.557 31.557 31.430 0.127 RESID 26 (V): H 8.803 8.803 8.096 0.707 RESID 27 (L): N 119.247 119.247 118.114 1.133 RESID 27 (L): HA 4.276 4.276 4.355 -0.079 RESID 27 (L): C 176.753 176.753 176.389 0.364 RESID 27 (L): CA 55.675 55.675 54.817 0.858 RESID 27 (L): CB 41.593 41.593 42.147 -0.554 RESID 27 (L): H 7.898 7.898 7.227 0.671 RESID 28 (R): N 116.082 116.082 117.360 -1.278 RESID 28 (R): HA 4.114 4.114 3.863 0.251 RESID 28 (R): C 176.521 176.521 176.128 0.393 RESID 28 (R): CA 56.154 56.154 56.759 -0.605 RESID 28 (R): CB 27.471 27.471 27.219 0.252 RESID 28 (R): H 7.993 7.993 7.920 0.073 RESID 29 (S): N 113.579 113.579 115.240 -1.661 RESID 29 (S): HA 4.305 4.305 4.334 -0.029 RESID 29 (S): C 175.368 175.368 175.147 0.221 RESID 29 (S): CA 59.699 59.699 60.324 -0.625 RESID 29 (S): CB 63.908 63.908 63.836 0.072 RESID 29 (S): H 8.094 8.094 7.813 0.281 RESID 30 (G): N 109.920 109.920 108.207 1.713 RESID 30 (G): C 174.115 174.115 174.041 0.074 RESID 30 (G): CA 45.771 45.771 44.744 1.027 RESID 30 (G): H 8.577 8.577 8.337 0.240 RESID 31 (I): N 119.084 119.084 119.578 -0.494 RESID 31 (I): HA 4.358 4.358 4.286 0.072 RESID 31 (I): C 174.392 174.392 175.381 -0.989 RESID 31 (I): CA 60.246 60.246 60.559 -0.314 RESID 31 (I): CB 39.579 39.579 39.228 0.351 RESID 31 (I): H 7.387 7.387 7.564 -0.177 RESID 32 (S): N 120.582 120.582 122.836 -2.254 RESID 32 (S): HA 4.845 4.845 4.844 0.001 RESID 32 (S): C 173.891 173.891 174.082 -0.191 RESID 32 (S): CA 57.603 57.603 58.279 -0.676 RESID 32 (S): CB 63.849 63.849 63.076 0.773 RESID 32 (S): H 8.339 8.339 8.513 -0.174 RESID 33 (I): N 116.629 116.629 120.640 -4.011 RESID 33 (I): HA 4.633 4.633 4.627 0.006 RESID 33 (I): C 174.195 174.195 174.207 -0.012 RESID 33 (I): CA 59.112 59.112 58.943 0.169 RESID 33 (I): CB 42.582 42.582 40.486 2.096 RESID 33 (I): H 7.873 7.873 8.105 -0.232 RESID 34 (N): N 118.342 118.342 119.545 -1.203 RESID 34 (N): HA 4.736 4.736 4.885 -0.149 RESID 34 (N): C 176.217 176.217 176.101 0.116 RESID 34 (N): CA 52.186 52.186 52.031 0.155 RESID 34 (N): CB 36.499 36.499 38.471 -1.972 RESID 34 (N): H 8.839 8.839 8.234 0.605 RESID 35 (T): N 116.120 116.120 118.307 -2.187 RESID 35 (T): HA 3.559 3.559 3.997 -0.438 RESID 35 (T): C 177.347 177.347 176.211 1.136 RESID 35 (T): CA 64.686 64.686 65.751 -1.065 RESID 35 (T): CB 67.758 67.758 68.764 -1.006 RESID 35 (T): H 7.939 7.939 8.501 -0.562 RESID 36 (D): N 123.528 123.528 121.901 1.627 RESID 36 (D): HA 4.420 4.420 4.410 0.010 RESID 36 (D): C 177.752 177.752 177.233 0.519 RESID 36 (D): CA 57.074 57.074 56.929 0.145 RESID 36 (D): CB 39.898 39.898 40.821 -0.923 RESID 36 (D): H 7.980 7.980 8.027 -0.047 RESID 37 (N): N 115.690 115.690 116.087 -0.397 RESID 37 (N): HA 4.266 4.266 4.498 -0.232 RESID 37 (N): C 175.589 175.589 176.950 -1.361 RESID 37 (N): CA 52.560 52.560 54.887 -2.327 RESID 37 (N): CB 37.963 37.963 38.579 -0.616 RESID 37 (N): H 7.251 7.251 7.757 -0.506 RESID 38 (A): N 119.560 119.560 122.604 -3.044 RESID 38 (A): HA 4.080 4.080 4.014 0.066 RESID 38 (A): C 173.638 173.638 177.378 -3.740 RESID 38 (A): CA 52.220 52.220 54.026 -1.806 RESID 38 (A): CB 22.871 22.871 18.709 4.162 RESID 38 (A): H 7.142 7.142 7.945 -0.803 RESID 39 (D): N 115.003 115.003 119.442 -4.439 RESID 39 (D): HA 4.940 4.940 4.500 0.440 RESID 39 (D): C 177.163 177.163 176.497 0.666 RESID 39 (D): CA 52.171 52.171 54.648 -2.477 RESID 39 (D): CB 38.946 38.946 39.906 -0.959 RESID 39 (D): H 7.096 7.096 7.852 -0.756 RESID 40 (L): N 123.245 123.245 124.150 -0.905 RESID 40 (L): HA 4.071 4.071 4.329 -0.258 RESID 40 (L): C 175.865 175.865 177.765 -1.900 RESID 40 (L): CA 56.593 56.593 56.099 0.494 RESID 40 (L): CB 41.929 41.929 42.085 -0.156 RESID 40 (L): H 8.572 8.572 7.877 0.695 RESID 41 (N): N 112.723 112.723 113.474 -0.751 RESID 41 (N): HA 4.999 4.999 4.915 0.084 RESID 41 (N): C 173.846 173.846 175.448 -1.602 RESID 41 (N): CA 51.233 51.233 52.099 -0.866 RESID 41 (N): CB 37.395 37.395 39.023 -1.629 RESID 41 (N): H 8.004 8.004 7.917 0.087 RESID 42 (E): N 115.798 115.798 116.419 -0.621 RESID 42 (E): HA 3.952 3.952 4.334 -0.382 RESID 42 (E): C 175.172 175.172 175.889 -0.717 RESID 42 (E): CA 57.351 57.351 57.724 -0.373 RESID 42 (E): CB 28.221 28.221 26.989 1.232 RESID 42 (E): H 7.642 7.642 8.394 -0.752 RESID 43 (D): N 117.453 117.453 118.202 -0.749 RESID 43 (D): HA 4.839 4.839 4.571 0.268 RESID 43 (D): C 178.129 178.129 177.786 0.343 RESID 43 (D): CA 52.638 52.638 54.188 -1.550 RESID 43 (D): CB 41.214 41.214 41.167 0.047 RESID 43 (D): H 8.473 8.473 8.687 -0.214 RESID 44 (G): N 112.490 112.490 107.744 4.746 RESID 44 (G): C 173.717 173.717 173.760 -0.043 RESID 44 (G): CA 45.317 45.317 44.900 0.417 RESID 44 (G): H 10.139 10.139 8.147 1.992 RESID 45 (R): N 118.154 118.154 117.198 0.956 RESID 45 (R): HA 4.788 4.788 4.583 0.205 RESID 45 (R): C 175.602 175.602 174.052 1.550 RESID 45 (R): CA 53.832 53.832 55.242 -1.411 RESID 45 (R): CB 33.664 33.664 32.781 0.883 RESID 45 (R): H 7.994 7.994 9.018 -1.024 RESID 46 (V): N 126.392 126.392 122.811 3.581 RESID 46 (V): HA 4.790 4.790 4.502 0.288 RESID 46 (V): C 174.644 174.644 175.436 -0.792 RESID 46 (V): CA 61.729 61.729 62.427 -0.698 RESID 46 (V): CB 31.666 31.666 30.843 0.823 RESID 46 (V): H 9.115 9.115 8.444 0.671 RESID 47 (N): N 126.737 126.737 126.246 0.491 RESID 47 (N): HA 4.875 4.875 5.040 -0.165 RESID 47 (N): C 176.467 176.467 175.872 0.595 RESID 47 (N): CA 52.040 52.040 51.145 0.895 RESID 47 (N): CB 39.187 39.187 39.769 -0.582 RESID 47 (N): H 10.077 10.077 9.128 0.949 RESID 48 (S): N 113.409 113.409 114.849 -1.440 RESID 48 (S): HA 4.086 4.086 4.149 -0.063 RESID 48 (S): C 176.671 176.671 176.101 0.570 RESID 48 (S): CA 62.375 62.375 61.637 0.738 RESID 48 (S): CB 62.375 62.375 62.949 -0.574 RESID 48 (S): H 8.936 8.936 8.726 0.210 RESID 49 (T): N 121.885 121.885 117.848 4.037 RESID 49 (T): HA 4.112 4.112 3.907 0.205 RESID 49 (T): C 177.320 177.320 176.335 0.985 RESID 49 (T): CA 66.713 66.713 66.470 0.243 RESID 49 (T): CB 67.787 67.787 68.082 -0.295 RESID 49 (T): H 8.124 8.124 8.080 0.044 RESID 50 (D): N 120.401 120.401 121.673 -1.272 RESID 50 (D): HA 4.370 4.370 4.287 0.083 RESID 50 (D): C 177.033 177.033 178.235 -1.202 RESID 50 (D): CA 58.820 58.820 57.329 1.491 RESID 50 (D): CB 41.708 41.708 40.309 1.399 RESID 50 (D): H 7.560 7.560 8.041 -0.481 RESID 51 (L): N 118.174 118.174 120.588 -2.414 RESID 51 (L): HA 4.188 4.188 4.054 0.134 RESID 51 (L): C 177.441 177.441 178.311 -0.870 RESID 51 (L): CA 58.137 58.137 57.794 0.343 RESID 51 (L): CB 41.847 41.847 41.648 0.199 RESID 51 (L): H 7.134 7.134 7.587 -0.453 RESID 52 (G): N 105.596 105.596 106.953 -1.357 RESID 52 (G): C 176.764 176.764 175.865 0.899 RESID 52 (G): CA 47.642 47.642 46.997 0.645 RESID 52 (G): H 8.034 8.034 7.729 0.305 RESID 53 (I): N 122.043 122.043 122.719 -0.676 RESID 53 (I): HA 3.449 3.449 3.682 -0.233 RESID 53 (I): C 177.112 177.112 177.668 -0.556 RESID 53 (I): CA 65.388 65.388 64.578 0.810 RESID 53 (I): CB 38.258 38.258 37.853 0.405 RESID 53 (I): H 7.611 7.611 7.762 -0.151 RESID 54 (L): N 120.787 120.787 121.520 -0.733 RESID 54 (L): HA 3.941 3.941 3.961 -0.020 RESID 54 (L): C 175.340 175.340 178.429 -3.089 RESID 54 (L): CA 58.195 58.195 58.564 -0.369 RESID 54 (L): CB 41.221 41.221 41.999 -0.778 RESID 54 (L): H 8.323 8.323 7.923 0.400 RESID 55 (K): N 116.833 116.833 119.007 -2.174 RESID 55 (K): HA 3.884 3.884 3.943 -0.059 RESID 55 (K): C 179.067 179.067 179.284 -0.217 RESID 55 (K): CA 60.651 60.651 59.964 0.687 RESID 55 (K): CB 32.009 32.009 32.245 -0.236 RESID 55 (K): H 8.356 8.356 7.539 0.817 RESID 56 (R): N 117.092 117.092 118.543 -1.451 RESID 56 (R): HA 3.916 3.916 4.294 -0.378 RESID 56 (R): C 178.223 178.223 178.573 -0.350 RESID 56 (R): CA 60.351 60.351 59.231 1.120 RESID 56 (R): CB 30.780 30.780 30.207 0.573 RESID 56 (R): H 7.543 7.543 7.938 -0.395 RESID 57 (Y): N 122.187 122.187 121.124 1.063 RESID 57 (Y): HA 4.392 4.392 4.637 -0.245 RESID 57 (Y): C 180.009 180.009 178.451 1.558 RESID 57 (Y): CA 61.579 61.579 60.973 0.606 RESID 57 (Y): CB 38.836 38.836 38.600 0.236 RESID 57 (Y): H 8.592 8.592 7.645 0.947 RESID 58 (I): N 122.825 122.825 117.989 4.836 RESID 58 (I): HA 3.680 3.680 3.846 -0.167 RESID 58 (I): C 178.186 178.186 176.833 1.353 RESID 58 (I): CA 64.768 64.768 63.770 0.998 RESID 58 (I): CB 37.720 37.720 38.430 -0.710 RESID 58 (I): H 8.779 8.779 7.643 1.136 RESID 59 (L): N 118.552 118.552 118.663 -0.111 RESID 59 (L): HA 4.223 4.223 4.400 -0.177 RESID 59 (L): C 175.937 175.937 175.647 0.290 RESID 59 (L): CA 55.512 55.512 54.109 1.403 RESID 59 (L): CB 42.426 42.426 41.615 0.811 RESID 59 (L): H 7.539 7.539 7.583 -0.044 RESID 60 (K): N 113.650 113.650 117.818 -4.168 RESID 60 (K): HA 3.995 3.995 3.800 0.195 RESID 60 (K): C 176.535 176.535 176.383 0.152 RESID 60 (K): CA 57.291 57.291 57.592 -0.301 RESID 60 (K): CB 28.271 28.271 30.561 -2.290 RESID 60 (K): H 7.815 7.815 7.685 0.130 RESID 61 (E): N 117.535 117.535 116.026 1.509 RESID 61 (E): HA 4.144 4.144 4.258 -0.114 RESID 61 (E): C 176.992 176.992 176.646 0.346 RESID 61 (E): CA 57.689 57.689 58.050 -0.361 RESID 61 (E): CB 30.692 30.692 30.895 -0.204 RESID 61 (E): H 8.438 8.438 8.306 0.132 RESID 62 (I): N 112.102 112.102 114.502 -2.400 RESID 62 (I): HA 4.383 4.383 4.528 -0.145 RESID 62 (I): C 175.425 175.425 174.303 1.122 RESID 62 (I): CA 59.926 59.926 60.275 -0.349 RESID 62 (I): CB 41.748 41.748 40.561 1.187 RESID 62 (I): H 6.867 6.867 7.466 -0.599 RESID 63 (D): N 119.719 119.719 123.759 -4.040 RESID 63 (D): HA 4.674 4.674 4.930 -0.256 RESID 63 (D): C 176.202 176.202 175.722 0.480 RESID 63 (D): CA 54.818 54.818 53.422 1.396 RESID 63 (D): CB 42.217 42.217 41.495 0.722 RESID 63 (D): H 8.561 8.561 8.865 -0.304 RESID 64 (T): N 113.289 113.289 116.771 -3.482 RESID 64 (T): HA 4.712 4.712 4.629 0.083 RESID 64 (T): C 170.854 170.854 173.025 -2.171 RESID 64 (T): CA 61.269 61.269 61.799 -0.530 RESID 64 (T): CB 71.993 71.993 69.014 2.979 RESID 64 (T): H 7.410 7.410 7.752 -0.342 RESID 65 (L): N 121.012 121.012 127.189 -6.177 RESID 65 (L): HA 4.229 4.229 4.709 -0.480 RESID 65 (L): C 174.763 174.763 174.854 -0.091 RESID 65 (L): CA 51.635 51.635 51.752 -0.117 RESID 65 (L): CB 44.520 44.520 44.458 0.062 RESID 65 (L): H 7.877 7.877 8.411 -0.534 RESID 66 (P): HA 3.992 3.992 4.143 -0.151 RESID 66 (P): C 174.419 174.419 174.866 -0.447 RESID 66 (P): CA 62.310 62.310 62.035 0.275 RESID 66 (P): CB 35.226 35.226 32.193 3.033 RESID 67 (Y): N 122.616 122.616 120.300 2.316 RESID 67 (Y): HA 4.656 4.656 4.303 0.353 RESID 67 (Y): C 174.446 174.446 175.678 -1.232 RESID 67 (Y): CA 58.011 58.011 59.431 -1.420 RESID 67 (Y): CB 41.081 41.081 39.410 1.671 RESID 67 (Y): H 8.662 8.662 8.361 0.301 RESID 68 (K): N 126.223 126.223 127.548 -1.325 RESID 68 (K): HA 4.268 4.268 4.351 -0.083 RESID 68 (K): C 174.748 174.748 174.745 0.003 RESID 68 (K): CA 55.603 55.603 55.135 0.468 RESID 68 (K): CB 32.770 32.770 31.924 0.846 RESID 68 (K): H 8.112 8.112 8.088 0.024 N HA C CA CB H RESID 3 (K): 1.843 -0.217 -0.465 0.224 1.033 -0.006 RESID 4 (L): 1.795 0.045 -0.056 -0.050 -4.045 -0.225 RESID 5 (Y): -1.437 -0.811 -0.964 3.157 2.221 -0.676 RESID 6 (G): -5.493 ----- 0.012 0.323 ----- 0.445 RESID 7 (D): -1.885 -0.418 0.747 0.174 -2.411 0.403 RESID 8 (V): 1.314 -0.257 -1.109 -0.076 -0.874 -0.175 RESID 9 (N): -0.499 0.403 -0.440 -2.263 -0.542 -0.122 RESID 10 (D): -1.708 -0.072 0.058 0.805 1.438 -0.718 RESID 11 (D): 2.516 0.185 1.274 -0.302 -1.012 -0.134 RESID 12 (G): 5.037 ----- -0.554 0.411 ----- 1.853 RESID 13 (K): -0.895 0.120 0.820 -1.459 0.578 -0.856 RESID 14 (V): 3.256 0.208 0.073 0.500 0.848 0.577 RESID 15 (N): 0.485 -0.112 -0.167 0.670 -2.467 1.423 RESID 16 (S): -3.252 -0.279 0.223 1.220 -0.702 -0.083 RESID 17 (T): 1.779 -0.041 0.853 0.114 -0.719 -0.435 RESID 18 (D): -1.238 -0.105 -0.401 1.268 1.705 0.202 RESID 19 (A): -2.897 -0.032 0.541 0.252 -1.339 -0.382 RESID 20 (V): 1.434 -0.092 0.637 1.412 0.688 0.240 RESID 21 (A): -0.380 -0.040 -0.432 0.033 -0.468 0.026 RESID 22 (L): -2.166 0.042 -0.337 0.484 -0.157 1.041 RESID 23 (K): 0.555 -0.000 -1.293 0.436 -0.207 0.119 RESID 24 (R): -0.875 -0.024 -0.091 0.723 -0.492 0.212 RESID 25 (Y): -0.092 0.019 1.497 0.350 0.713 0.770 RESID 26 (V): 1.915 -0.153 0.466 0.069 0.127 0.707 RESID 27 (L): 1.133 -0.079 0.364 0.858 -0.554 0.671 RESID 28 (R): -1.278 0.251 0.393 -0.605 0.252 0.073 RESID 29 (S): -1.661 -0.029 0.221 -0.625 0.072 0.281 RESID 30 (G): 1.713 ----- 0.074 1.027 ----- 0.240 RESID 31 (I): -0.494 0.072 -0.989 -0.314 0.351 -0.177 RESID 32 (S): -2.254 0.001 -0.191 -0.676 0.773 -0.174 RESID 33 (I): -4.011 0.006 -0.012 0.169 2.096 -0.232 RESID 34 (N): -1.203 -0.149 0.116 0.155 -1.972 0.605 RESID 35 (T): -2.187 -0.438 1.136 -1.065 -1.006 -0.562 RESID 36 (D): 1.627 0.010 0.519 0.145 -0.923 -0.047 RESID 37 (N): -0.397 -0.232 -1.361 -2.327 -0.616 -0.506 RESID 38 (A): -3.044 0.066 -3.740 -1.806 4.162 -0.803 RESID 39 (D): -4.439 0.440 0.666 -2.477 -0.959 -0.756 RESID 40 (L): -0.905 -0.258 -1.900 0.494 -0.156 0.695 RESID 41 (N): -0.751 0.084 -1.602 -0.866 -1.629 0.087 RESID 42 (E): -0.621 -0.382 -0.717 -0.373 1.232 -0.752 RESID 43 (D): -0.749 0.268 0.343 -1.550 0.047 -0.214 RESID 44 (G): 4.746 ----- -0.043 0.417 ----- 1.992 RESID 45 (R): 0.956 0.205 1.550 -1.411 0.883 -1.024 RESID 46 (V): 3.581 0.288 -0.792 -0.698 0.823 0.671 RESID 47 (N): 0.491 -0.165 0.595 0.895 -0.582 0.949 RESID 48 (S): -1.440 -0.063 0.570 0.738 -0.574 0.210 RESID 49 (T): 4.037 0.205 0.985 0.243 -0.295 0.044 RESID 50 (D): -1.272 0.083 -1.202 1.491 1.399 -0.481 RESID 51 (L): -2.414 0.134 -0.870 0.343 0.199 -0.453 RESID 52 (G): -1.357 ----- 0.899 0.645 ----- 0.305 RESID 53 (I): -0.676 -0.233 -0.556 0.810 0.405 -0.151 RESID 54 (L): -0.733 -0.020 -3.089 -0.369 -0.778 0.400 RESID 55 (K): -2.174 -0.059 -0.217 0.687 -0.236 0.817 RESID 56 (R): -1.451 -0.378 -0.350 1.120 0.573 -0.395 RESID 57 (Y): 1.063 -0.245 1.558 0.606 0.236 0.947 RESID 58 (I): 4.836 -0.167 1.353 0.998 -0.710 1.136 RESID 59 (L): -0.111 -0.177 0.290 1.403 0.811 -0.044 RESID 60 (K): -4.168 0.195 0.152 -0.301 -2.290 0.130 RESID 61 (E): 1.509 -0.114 0.346 -0.361 -0.204 0.132 RESID 62 (I): -2.400 -0.145 1.122 -0.349 1.187 -0.599 RESID 63 (D): -4.040 -0.256 0.480 1.396 0.722 -0.304 RESID 64 (T): -3.482 0.083 -2.171 -0.530 2.979 -0.342 RESID 65 (L): -6.177 -0.480 -0.091 -0.117 0.062 -0.534 RESID 66 (P): ----- -0.151 -0.447 0.275 3.033 ----- RESID 67 (Y): 2.316 0.353 -1.232 -1.420 1.671 0.301 RESID 68 (K): -1.325 -0.083 0.003 0.468 0.846 0.024 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 66 Average Difference: 0.450 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 72 Average Difference: 0.011 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 67 Average Difference: 0.113 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 67 Average Difference: -0.095 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 62 Average Difference: -0.084 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 66 Average Difference: -0.105 +/- 0.624 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 116.253 0.447 RESID 2 (T): HA 4.313 4.313 4.469 -0.156 RESID 2 (T): C 173.968 173.968 174.613 -0.645 RESID 2 (T): CA 62.326 62.326 60.987 1.339 RESID 2 (T): CB 70.154 70.154 69.955 0.199 RESID 2 (T): H 8.657 8.657 8.343 0.314 RESID 3 (K): N 125.500 125.500 125.410 0.090 RESID 3 (K): HA 4.065 4.065 4.220 -0.155 RESID 3 (K): C 174.926 174.926 175.702 -0.776 RESID 3 (K): CA 56.839 56.839 56.789 0.050 RESID 3 (K): CB 32.777 32.777 31.910 0.867 RESID 3 (K): H 8.318 8.318 8.372 -0.054 RESID 4 (L): N 127.473 127.473 125.093 2.380 RESID 4 (L): HA 4.483 4.483 4.463 0.020 RESID 4 (L): C 174.734 174.734 174.917 -0.183 RESID 4 (L): CA 53.259 53.259 53.397 -0.138 RESID 4 (L): CB 40.929 40.929 46.443 -5.514 RESID 4 (L): H 7.726 7.726 7.837 -0.111 RESID 5 (Y): N 123.074 123.074 120.906 2.168 RESID 5 (Y): HA 3.623 3.623 4.543 -0.920 RESID 5 (Y): C 175.406 175.406 177.024 -1.618 RESID 5 (Y): CA 61.812 61.812 58.557 3.255 RESID 5 (Y): CB 39.110 39.110 37.837 1.272 RESID 5 (Y): H 7.816 7.816 8.397 -0.581 RESID 6 (G): N 108.614 108.614 114.060 -5.446 RESID 6 (G): C 172.585 172.585 173.540 -0.955 RESID 6 (G): CA 45.387 45.387 45.074 0.313 RESID 6 (G): H 8.915 8.915 8.512 0.403 RESID 7 (D): N 118.023 118.023 123.036 -5.013 RESID 7 (D): HA 4.984 4.984 4.699 0.285 RESID 7 (D): C 177.806 177.806 177.710 0.096 RESID 7 (D): CA 52.192 52.192 53.754 -1.562 RESID 7 (D): CB 39.150 39.150 39.422 -0.272 RESID 7 (D): H 7.976 7.976 8.032 -0.056 RESID 8 (V): N 120.293 120.293 119.410 0.883 RESID 8 (V): HA 3.983 3.983 4.203 -0.220 RESID 8 (V): C 175.717 175.717 176.980 -1.263 RESID 8 (V): CA 63.446 63.446 63.841 -0.395 RESID 8 (V): CB 31.271 31.271 32.097 -0.826 RESID 8 (V): H 8.156 8.156 8.397 -0.241 RESID 9 (N): N 115.226 115.226 115.831 -0.605 RESID 9 (N): HA 4.989 4.989 4.591 0.398 RESID 9 (N): C 174.626 174.626 175.253 -0.627 RESID 9 (N): CA 50.950 50.950 52.944 -1.994 RESID 9 (N): CB 37.701 37.701 38.216 -0.515 RESID 9 (N): H 8.008 8.008 8.169 -0.161 RESID 10 (D): N 115.600 115.600 118.649 -3.049 RESID 10 (D): HA 4.436 4.436 4.530 -0.094 RESID 10 (D): C 175.125 175.125 175.179 -0.054 RESID 10 (D): CA 56.235 56.235 55.423 0.812 RESID 10 (D): CB 40.200 40.200 39.658 0.542 RESID 10 (D): H 7.374 7.374 8.069 -0.695 RESID 11 (D): N 118.402 118.402 116.012 2.390 RESID 11 (D): HA 4.817 4.817 4.649 0.168 RESID 11 (D): C 178.299 178.299 176.806 1.493 RESID 11 (D): CA 52.821 52.821 53.124 -0.303 RESID 11 (D): CB 41.114 41.114 42.141 -1.026 RESID 11 (D): H 8.801 8.801 9.022 -0.221 RESID 12 (G): N 112.353 112.353 107.699 4.654 RESID 12 (G): C 173.284 173.284 173.886 -0.602 RESID 12 (G): CA 45.624 45.624 45.306 0.318 RESID 12 (G): H 10.293 10.293 8.365 1.928 RESID 13 (K): N 118.118 118.118 119.523 -1.405 RESID 13 (K): HA 4.659 4.659 4.511 0.148 RESID 13 (K): C 175.595 175.595 174.706 0.889 RESID 13 (K): CA 53.758 53.758 55.597 -1.839 RESID 13 (K): CB 36.339 36.339 34.940 1.399 RESID 13 (K): H 7.848 7.848 8.277 -0.429 RESID 14 (V): N 126.591 126.591 126.208 0.383 RESID 14 (V): HA 4.755 4.755 4.457 0.298 RESID 14 (V): C 175.052 175.052 175.667 -0.615 RESID 14 (V): CA 62.070 62.070 60.915 1.155 RESID 14 (V): CB 31.455 31.455 30.498 0.957 RESID 14 (V): H 9.109 9.109 8.605 0.504 RESID 15 (N): N 126.287 126.287 126.741 -0.454 RESID 15 (N): HA 4.815 4.815 4.918 -0.103 RESID 15 (N): C 176.340 176.340 176.190 0.150 RESID 15 (N): CA 52.275 52.275 51.579 0.696 RESID 15 (N): CB 39.220 39.220 40.104 -0.884 RESID 15 (N): H 10.071 10.071 9.156 0.915 RESID 16 (S): N 113.168 113.168 115.363 -2.195 RESID 16 (S): HA 4.047 4.047 4.241 -0.194 RESID 16 (S): C 176.197 176.197 175.914 0.283 RESID 16 (S): CA 62.681 62.681 61.641 1.040 RESID 16 (S): CB 62.681 62.681 62.876 -0.195 RESID 16 (S): H 8.825 8.825 8.836 -0.011 RESID 17 (T): N 119.391 119.391 116.246 3.145 RESID 17 (T): HA 3.983 3.983 4.098 -0.115 RESID 17 (T): C 177.149 177.149 176.345 0.804 RESID 17 (T): CA 66.791 66.791 65.830 0.961 RESID 17 (T): CB 67.757 67.757 68.088 -0.331 RESID 17 (T): H 7.946 7.946 8.245 -0.299 RESID 18 (D): N 120.318 120.318 121.142 -0.824 RESID 18 (D): HA 4.370 4.370 4.346 0.024 RESID 18 (D): C 177.168 177.168 177.974 -0.806 RESID 18 (D): CA 58.914 58.914 57.596 1.318 RESID 18 (D): CB 42.162 42.162 40.606 1.556 RESID 18 (D): H 7.995 7.995 7.983 0.012 RESID 19 (A): N 120.191 120.191 123.245 -3.054 RESID 19 (A): HA 4.048 4.048 4.113 -0.065 RESID 19 (A): C 179.549 179.549 179.014 0.535 RESID 19 (A): CA 55.413 55.413 55.099 0.314 RESID 19 (A): CB 17.313 17.313 18.608 -1.296 RESID 19 (A): H 7.085 7.085 7.305 -0.220 RESID 20 (V): N 120.613 120.613 118.975 1.638 RESID 20 (V): HA 3.611 3.611 3.613 -0.002 RESID 20 (V): C 178.153 178.153 177.346 0.807 RESID 20 (V): CA 66.767 66.767 65.694 1.073 RESID 20 (V): CB 31.868 31.868 31.739 0.129 RESID 20 (V): H 7.835 7.835 7.567 0.268 RESID 21 (A): N 121.767 121.767 122.162 -0.395 RESID 21 (A): HA 4.062 4.062 4.072 -0.011 RESID 21 (A): C 179.298 179.298 179.439 -0.141 RESID 21 (A): CA 55.244 55.244 55.317 -0.073 RESID 21 (A): CB 17.789 17.789 18.198 -0.409 RESID 21 (A): H 7.804 7.804 7.976 -0.172 RESID 22 (L): N 117.555 117.555 119.406 -1.851 RESID 22 (L): HA 4.146 4.146 4.097 0.049 RESID 22 (L): C 177.914 177.914 178.318 -0.404 RESID 22 (L): CA 57.693 57.693 57.472 0.221 RESID 22 (L): CB 41.515 41.515 41.696 -0.181 RESID 22 (L): H 8.619 8.619 7.585 1.034 RESID 23 (K): N 120.335 120.335 120.061 0.274 RESID 23 (K): HA 3.919 3.919 4.032 -0.113 RESID 23 (K): C 177.731 177.731 179.043 -1.312 RESID 23 (K): CA 60.337 60.337 59.457 0.880 RESID 23 (K): CB 32.098 32.098 32.189 -0.091 RESID 23 (K): H 8.230 8.230 7.847 0.383 RESID 24 (R): N 116.831 116.831 118.230 -1.399 RESID 24 (R): HA 3.959 3.959 4.045 -0.086 RESID 24 (R): C 178.616 178.616 178.882 -0.266 RESID 24 (R): CA 59.957 59.957 59.580 0.377 RESID 24 (R): CB 29.563 29.563 29.798 -0.235 RESID 24 (R): H 7.927 7.927 7.965 -0.038 RESID 25 (Y): N 120.960 120.960 121.254 -0.294 RESID 25 (Y): HA 4.210 4.210 4.188 0.022 RESID 25 (Y): C 179.465 179.465 178.525 0.940 RESID 25 (Y): CA 61.845 61.845 61.487 0.358 RESID 25 (Y): CB 39.065 39.065 38.466 0.599 RESID 25 (Y): H 8.321 8.321 7.811 0.510 RESID 26 (V): N 120.405 120.405 117.206 3.199 RESID 26 (V): HA 3.774 3.774 3.773 0.001 RESID 26 (V): C 177.826 177.826 177.178 0.648 RESID 26 (V): CA 65.440 65.440 65.159 0.281 RESID 26 (V): CB 31.557 31.557 31.237 0.320 RESID 26 (V): H 8.803 8.803 7.920 0.883 RESID 27 (L): N 119.247 119.247 117.657 1.590 RESID 27 (L): HA 4.276 4.276 4.343 -0.067 RESID 27 (L): C 176.753 176.753 176.055 0.698 RESID 27 (L): CA 55.675 55.675 54.316 1.359 RESID 27 (L): CB 41.593 41.593 42.228 -0.635 RESID 27 (L): H 7.898 7.898 7.703 0.195 RESID 28 (R): N 116.082 116.082 117.792 -1.710 RESID 28 (R): HA 4.114 4.114 3.863 0.251 RESID 28 (R): C 176.521 176.521 175.919 0.602 RESID 28 (R): CA 56.154 56.154 57.009 -0.855 RESID 28 (R): CB 27.471 27.471 26.884 0.587 RESID 28 (R): H 7.993 7.993 7.698 0.295 RESID 29 (S): N 113.579 113.579 114.892 -1.313 RESID 29 (S): HA 4.305 4.305 4.405 -0.100 RESID 29 (S): C 175.368 175.368 175.459 -0.091 RESID 29 (S): CA 59.699 59.699 60.343 -0.644 RESID 29 (S): CB 63.908 63.908 64.058 -0.150 RESID 29 (S): H 8.094 8.094 8.480 -0.386 RESID 30 (G): N 109.920 109.920 109.125 0.795 RESID 30 (G): C 174.115 174.115 173.541 0.574 RESID 30 (G): CA 45.771 45.771 44.837 0.934 RESID 30 (G): H 8.577 8.577 8.367 0.210 RESID 31 (I): N 119.084 119.084 119.696 -0.612 RESID 31 (I): HA 4.358 4.358 4.386 -0.028 RESID 31 (I): C 174.392 174.392 174.818 -0.426 RESID 31 (I): CA 60.246 60.246 60.011 0.234 RESID 31 (I): CB 39.579 39.579 40.118 -0.539 RESID 31 (I): H 7.387 7.387 7.839 -0.452 RESID 32 (S): N 120.582 120.582 124.113 -3.531 RESID 32 (S): HA 4.845 4.845 4.656 0.189 RESID 32 (S): C 173.891 173.891 174.099 -0.208 RESID 32 (S): CA 57.603 57.603 58.417 -0.814 RESID 32 (S): CB 63.849 63.849 63.595 0.254 RESID 32 (S): H 8.339 8.339 8.622 -0.283 RESID 33 (I): N 116.629 116.629 119.458 -2.829 RESID 33 (I): HA 4.633 4.633 4.435 0.198 RESID 33 (I): C 174.195 174.195 173.812 0.383 RESID 33 (I): CA 59.112 59.112 59.298 -0.186 RESID 33 (I): CB 42.582 42.582 40.569 2.013 RESID 33 (I): H 7.873 7.873 7.750 0.123 RESID 34 (N): N 118.342 118.342 120.320 -1.978 RESID 34 (N): HA 4.736 4.736 4.811 -0.075 RESID 34 (N): C 176.217 176.217 176.174 0.043 RESID 34 (N): CA 52.186 52.186 53.113 -0.927 RESID 34 (N): CB 36.499 36.499 38.868 -2.369 RESID 34 (N): H 8.839 8.839 8.232 0.607 RESID 35 (T): N 116.120 116.120 117.392 -1.272 RESID 35 (T): HA 3.559 3.559 3.968 -0.409 RESID 35 (T): C 177.347 177.347 175.772 1.575 RESID 35 (T): CA 64.686 64.686 65.618 -0.933 RESID 35 (T): CB 67.758 67.758 68.959 -1.201 RESID 35 (T): H 7.939 7.939 8.218 -0.279 RESID 36 (D): N 123.528 123.528 122.513 1.015 RESID 36 (D): HA 4.420 4.420 4.373 0.047 RESID 36 (D): C 177.752 177.752 177.185 0.567 RESID 36 (D): CA 57.074 57.074 57.295 -0.221 RESID 36 (D): CB 39.898 39.898 40.500 -0.602 RESID 36 (D): H 7.980 7.980 8.811 -0.831 RESID 37 (N): N 115.690 115.690 116.532 -0.842 RESID 37 (N): HA 4.266 4.266 4.609 -0.343 RESID 37 (N): C 175.589 175.589 177.159 -1.570 RESID 37 (N): CA 52.560 52.560 55.000 -2.440 RESID 37 (N): CB 37.963 37.963 38.372 -0.409 RESID 37 (N): H 7.251 7.251 8.255 -1.004 RESID 38 (A): N 119.560 119.560 122.884 -3.324 RESID 38 (A): HA 4.080 4.080 4.049 0.031 RESID 38 (A): C 173.638 173.638 177.374 -3.736 RESID 38 (A): CA 52.220 52.220 53.961 -1.741 RESID 38 (A): CB 22.871 22.871 18.741 4.130 RESID 38 (A): H 7.142 7.142 7.761 -0.619 RESID 39 (D): N 115.003 115.003 119.482 -4.479 RESID 39 (D): HA 4.940 4.940 4.516 0.424 RESID 39 (D): C 177.163 177.163 176.591 0.572 RESID 39 (D): CA 52.171 52.171 54.946 -2.775 RESID 39 (D): CB 38.946 38.946 39.746 -0.800 RESID 39 (D): H 7.096 7.096 7.983 -0.887 RESID 40 (L): N 123.245 123.245 124.211 -0.966 RESID 40 (L): HA 4.071 4.071 4.425 -0.354 RESID 40 (L): C 175.865 175.865 177.562 -1.697 RESID 40 (L): CA 56.593 56.593 55.972 0.621 RESID 40 (L): CB 41.929 41.929 42.255 -0.326 RESID 40 (L): H 8.572 8.572 8.014 0.558 RESID 41 (N): N 112.723 112.723 114.115 -1.392 RESID 41 (N): HA 4.999 4.999 5.019 -0.020 RESID 41 (N): C 173.846 173.846 175.212 -1.366 RESID 41 (N): CA 51.233 51.233 51.911 -0.678 RESID 41 (N): CB 37.395 37.395 39.198 -1.803 RESID 41 (N): H 8.004 8.004 7.853 0.151 RESID 42 (E): N 115.798 115.798 115.666 0.132 RESID 42 (E): HA 3.952 3.952 4.277 -0.325 RESID 42 (E): C 175.172 175.172 175.719 -0.547 RESID 42 (E): CA 57.351 57.351 57.437 -0.086 RESID 42 (E): CB 28.221 28.221 26.953 1.268 RESID 42 (E): H 7.642 7.642 8.594 -0.952 RESID 43 (D): N 117.453 117.453 116.933 0.520 RESID 43 (D): HA 4.839 4.839 4.518 0.321 RESID 43 (D): C 178.129 178.129 177.321 0.808 RESID 43 (D): CA 52.638 52.638 53.718 -1.079 RESID 43 (D): CB 41.214 41.214 40.881 0.333 RESID 43 (D): H 8.473 8.473 8.644 -0.171 RESID 44 (G): N 112.490 112.490 107.584 4.906 RESID 44 (G): C 173.717 173.717 173.686 0.031 RESID 44 (G): CA 45.317 45.317 45.029 0.288 RESID 44 (G): H 10.139 10.139 8.478 1.661 RESID 45 (R): N 118.154 118.154 116.635 1.519 RESID 45 (R): HA 4.788 4.788 4.702 0.086 RESID 45 (R): C 175.602 175.602 173.908 1.694 RESID 45 (R): CA 53.832 53.832 54.707 -0.875 RESID 45 (R): CB 33.664 33.664 32.440 1.224 RESID 45 (R): H 7.994 7.994 8.791 -0.797 RESID 46 (V): N 126.392 126.392 123.536 2.856 RESID 46 (V): HA 4.790 4.790 4.653 0.137 RESID 46 (V): C 174.644 174.644 175.414 -0.770 RESID 46 (V): CA 61.729 61.729 62.289 -0.560 RESID 46 (V): CB 31.666 31.666 31.010 0.656 RESID 46 (V): H 9.115 9.115 8.630 0.485 RESID 47 (N): N 126.737 126.737 126.831 -0.094 RESID 47 (N): HA 4.875 4.875 4.996 -0.121 RESID 47 (N): C 176.467 176.467 175.921 0.546 RESID 47 (N): CA 52.040 52.040 51.256 0.784 RESID 47 (N): CB 39.187 39.187 38.953 0.234 RESID 47 (N): H 10.077 10.077 9.145 0.932 RESID 48 (S): N 113.409 113.409 114.871 -1.462 RESID 48 (S): HA 4.086 4.086 4.232 -0.146 RESID 48 (S): C 176.671 176.671 176.190 0.481 RESID 48 (S): CA 62.375 62.375 61.779 0.596 RESID 48 (S): CB 62.375 62.375 62.952 -0.577 RESID 48 (S): H 8.936 8.936 8.813 0.123 RESID 49 (T): N 121.885 121.885 118.164 3.721 RESID 49 (T): HA 4.112 4.112 3.939 0.173 RESID 49 (T): C 177.320 177.320 176.467 0.853 RESID 49 (T): CA 66.713 66.713 67.024 -0.311 RESID 49 (T): CB 67.787 67.787 68.306 -0.519 RESID 49 (T): H 8.124 8.124 8.169 -0.045 RESID 50 (D): N 120.401 120.401 121.884 -1.483 RESID 50 (D): HA 4.370 4.370 4.372 -0.002 RESID 50 (D): C 177.033 177.033 178.260 -1.227 RESID 50 (D): CA 58.820 58.820 57.429 1.391 RESID 50 (D): CB 41.708 41.708 40.383 1.325 RESID 50 (D): H 7.560 7.560 7.950 -0.390 RESID 51 (L): N 118.174 118.174 120.988 -2.814 RESID 51 (L): HA 4.188 4.188 4.042 0.146 RESID 51 (L): C 177.441 177.441 178.540 -1.099 RESID 51 (L): CA 58.137 58.137 57.934 0.203 RESID 51 (L): CB 41.847 41.847 41.758 0.089 RESID 51 (L): H 7.134 7.134 7.572 -0.438 RESID 52 (G): N 105.596 105.596 106.833 -1.237 RESID 52 (G): C 176.764 176.764 175.840 0.924 RESID 52 (G): CA 47.642 47.642 47.032 0.610 RESID 52 (G): H 8.034 8.034 7.893 0.141 RESID 53 (I): N 122.043 122.043 122.491 -0.448 RESID 53 (I): HA 3.449 3.449 3.701 -0.252 RESID 53 (I): C 177.112 177.112 177.592 -0.480 RESID 53 (I): CA 65.388 65.388 64.408 0.980 RESID 53 (I): CB 38.258 38.258 37.955 0.303 RESID 53 (I): H 7.611 7.611 7.656 -0.045 RESID 54 (L): N 120.787 120.787 121.489 -0.702 RESID 54 (L): HA 3.941 3.941 4.021 -0.080 RESID 54 (L): C 175.340 175.340 178.324 -2.984 RESID 54 (L): CA 58.195 58.195 59.059 -0.864 RESID 54 (L): CB 41.221 41.221 41.899 -0.678 RESID 54 (L): H 8.323 8.323 8.198 0.125 RESID 55 (K): N 116.833 116.833 119.168 -2.335 RESID 55 (K): HA 3.884 3.884 3.938 -0.054 RESID 55 (K): C 179.067 179.067 179.153 -0.086 RESID 55 (K): CA 60.651 60.651 60.065 0.586 RESID 55 (K): CB 32.009 32.009 32.276 -0.267 RESID 55 (K): H 8.356 8.356 7.700 0.656 RESID 56 (R): N 117.092 117.092 118.878 -1.786 RESID 56 (R): HA 3.916 3.916 3.981 -0.065 RESID 56 (R): C 178.223 178.223 178.495 -0.272 RESID 56 (R): CA 60.351 60.351 59.528 0.823 RESID 56 (R): CB 30.780 30.780 30.279 0.501 RESID 56 (R): H 7.543 7.543 7.700 -0.157 RESID 57 (Y): N 122.187 122.187 121.587 0.600 RESID 57 (Y): HA 4.392 4.392 4.495 -0.103 RESID 57 (Y): C 180.009 180.009 178.702 1.307 RESID 57 (Y): CA 61.579 61.579 61.026 0.553 RESID 57 (Y): CB 38.836 38.836 38.432 0.404 RESID 57 (Y): H 8.592 8.592 7.927 0.665 RESID 58 (I): N 122.825 122.825 117.976 4.849 RESID 58 (I): HA 3.680 3.680 3.698 -0.018 RESID 58 (I): C 178.186 178.186 177.132 1.054 RESID 58 (I): CA 64.768 64.768 64.369 0.399 RESID 58 (I): CB 37.720 37.720 38.152 -0.432 RESID 58 (I): H 8.779 8.779 8.291 0.488 RESID 59 (L): N 118.552 118.552 118.334 0.218 RESID 59 (L): HA 4.223 4.223 4.331 -0.108 RESID 59 (L): C 175.937 175.937 175.954 -0.017 RESID 59 (L): CA 55.512 55.512 54.339 1.173 RESID 59 (L): CB 42.426 42.426 41.723 0.703 RESID 59 (L): H 7.539 7.539 7.516 0.023 RESID 60 (K): N 113.650 113.650 116.753 -3.103 RESID 60 (K): HA 3.995 3.995 3.826 0.169 RESID 60 (K): C 176.535 176.535 176.169 0.366 RESID 60 (K): CA 57.291 57.291 57.789 -0.499 RESID 60 (K): CB 28.271 28.271 29.857 -1.586 RESID 60 (K): H 7.815 7.815 7.469 0.346 RESID 61 (E): N 117.535 117.535 116.235 1.300 RESID 61 (E): HA 4.144 4.144 4.314 -0.170 RESID 61 (E): C 176.992 176.992 176.644 0.348 RESID 61 (E): CA 57.689 57.689 57.835 -0.146 RESID 61 (E): CB 30.692 30.692 30.923 -0.231 RESID 61 (E): H 8.438 8.438 8.048 0.390 RESID 62 (I): N 112.102 112.102 115.940 -3.838 RESID 62 (I): HA 4.383 4.383 4.501 -0.118 RESID 62 (I): C 175.425 175.425 174.742 0.683 RESID 62 (I): CA 59.926 59.926 60.306 -0.380 RESID 62 (I): CB 41.748 41.748 39.796 1.952 RESID 62 (I): H 6.867 6.867 7.287 -0.420 RESID 63 (D): N 119.719 119.719 124.752 -5.033 RESID 63 (D): HA 4.674 4.674 4.941 -0.267 RESID 63 (D): C 176.202 176.202 175.911 0.291 RESID 63 (D): CA 54.818 54.818 53.319 1.499 RESID 63 (D): CB 42.217 42.217 41.279 0.938 RESID 63 (D): H 8.561 8.561 8.895 -0.334 RESID 64 (T): N 113.289 113.289 117.039 -3.750 RESID 64 (T): HA 4.712 4.712 4.551 0.161 RESID 64 (T): C 170.854 170.854 172.976 -2.122 RESID 64 (T): CA 61.269 61.269 62.150 -0.881 RESID 64 (T): CB 71.993 71.993 69.104 2.889 RESID 64 (T): H 7.410 7.410 7.724 -0.314 RESID 65 (L): N 121.012 121.012 127.530 -6.518 RESID 65 (L): HA 4.229 4.229 4.687 -0.458 RESID 65 (L): C 174.763 174.763 174.763 0.000 RESID 65 (L): CA 51.635 51.635 51.666 -0.032 RESID 65 (L): CB 44.520 44.520 44.500 0.020 RESID 65 (L): H 7.877 7.877 8.376 -0.499 RESID 66 (P): HA 3.992 3.992 4.145 -0.153 RESID 66 (P): C 174.419 174.419 175.132 -0.713 RESID 66 (P): CA 62.310 62.310 62.010 0.300 RESID 66 (P): CB 35.226 35.226 32.386 2.840 RESID 67 (Y): N 122.616 122.616 122.545 0.071 RESID 67 (Y): HA 4.656 4.656 4.242 0.414 RESID 67 (Y): C 174.446 174.446 174.905 -0.459 RESID 67 (Y): CA 58.011 58.011 57.971 0.040 RESID 67 (Y): CB 41.081 41.081 38.093 2.988 RESID 67 (Y): H 8.662 8.662 8.122 0.540 RESID 68 (K): N 126.223 126.223 129.422 -3.199 RESID 68 (K): HA 4.268 4.268 4.280 -0.012 RESID 68 (K): C 174.748 174.748 175.501 -0.753 RESID 68 (K): CA 55.603 55.603 54.459 1.145 RESID 68 (K): CB 32.770 32.770 31.945 0.825 RESID 68 (K): H 8.112 8.112 8.159 -0.047 N HA C CA CB H RESID 3 (K): 0.090 -0.155 -0.776 0.050 0.867 -0.054 RESID 4 (L): 2.380 0.020 -0.183 -0.138 -5.514 -0.111 RESID 5 (Y): 2.168 -0.920 -1.618 3.255 1.272 -0.581 RESID 6 (G): -5.446 ----- -0.955 0.313 ----- 0.403 RESID 7 (D): -5.013 0.285 0.096 -1.562 -0.272 -0.056 RESID 8 (V): 0.883 -0.220 -1.263 -0.395 -0.826 -0.241 RESID 9 (N): -0.605 0.398 -0.627 -1.994 -0.515 -0.161 RESID 10 (D): -3.049 -0.094 -0.054 0.812 0.542 -0.695 RESID 11 (D): 2.390 0.168 1.493 -0.303 -1.026 -0.221 RESID 12 (G): 4.654 ----- -0.602 0.318 ----- 1.928 RESID 13 (K): -1.405 0.148 0.889 -1.839 1.399 -0.429 RESID 14 (V): 0.383 0.298 -0.615 1.155 0.957 0.504 RESID 15 (N): -0.454 -0.103 0.150 0.696 -0.884 0.915 RESID 16 (S): -2.195 -0.194 0.283 1.040 -0.195 -0.011 RESID 17 (T): 3.145 -0.115 0.804 0.961 -0.331 -0.299 RESID 18 (D): -0.824 0.024 -0.806 1.318 1.556 0.012 RESID 19 (A): -3.054 -0.065 0.535 0.314 -1.296 -0.220 RESID 20 (V): 1.638 -0.002 0.807 1.073 0.129 0.268 RESID 21 (A): -0.395 -0.011 -0.141 -0.073 -0.409 -0.172 RESID 22 (L): -1.851 0.049 -0.404 0.221 -0.181 1.034 RESID 23 (K): 0.274 -0.113 -1.312 0.880 -0.091 0.383 RESID 24 (R): -1.399 -0.086 -0.266 0.377 -0.235 -0.038 RESID 25 (Y): -0.294 0.022 0.940 0.358 0.599 0.510 RESID 26 (V): 3.199 0.001 0.648 0.281 0.320 0.883 RESID 27 (L): 1.590 -0.067 0.698 1.359 -0.635 0.195 RESID 28 (R): -1.710 0.251 0.602 -0.855 0.587 0.295 RESID 29 (S): -1.313 -0.100 -0.091 -0.644 -0.150 -0.386 RESID 30 (G): 0.795 ----- 0.574 0.934 ----- 0.210 RESID 31 (I): -0.612 -0.028 -0.426 0.234 -0.539 -0.452 RESID 32 (S): -3.531 0.189 -0.208 -0.814 0.254 -0.283 RESID 33 (I): -2.829 0.198 0.383 -0.186 2.013 0.123 RESID 34 (N): -1.978 -0.075 0.043 -0.927 -2.369 0.607 RESID 35 (T): -1.272 -0.409 1.575 -0.933 -1.201 -0.279 RESID 36 (D): 1.015 0.047 0.567 -0.221 -0.602 -0.831 RESID 37 (N): -0.842 -0.343 -1.570 -2.440 -0.409 -1.004 RESID 38 (A): -3.324 0.031 -3.736 -1.741 4.130 -0.619 RESID 39 (D): -4.479 0.424 0.572 -2.775 -0.800 -0.887 RESID 40 (L): -0.966 -0.354 -1.697 0.621 -0.326 0.558 RESID 41 (N): -1.392 -0.020 -1.366 -0.678 -1.803 0.151 RESID 42 (E): 0.132 -0.325 -0.547 -0.086 1.268 -0.952 RESID 43 (D): 0.520 0.321 0.808 -1.079 0.333 -0.171 RESID 44 (G): 4.906 ----- 0.031 0.288 ----- 1.661 RESID 45 (R): 1.519 0.086 1.694 -0.875 1.224 -0.797 RESID 46 (V): 2.856 0.137 -0.770 -0.560 0.656 0.485 RESID 47 (N): -0.094 -0.121 0.546 0.784 0.234 0.932 RESID 48 (S): -1.462 -0.146 0.481 0.596 -0.577 0.123 RESID 49 (T): 3.721 0.173 0.853 -0.311 -0.519 -0.045 RESID 50 (D): -1.483 -0.002 -1.227 1.391 1.325 -0.390 RESID 51 (L): -2.814 0.146 -1.099 0.203 0.089 -0.438 RESID 52 (G): -1.237 ----- 0.924 0.610 ----- 0.141 RESID 53 (I): -0.448 -0.252 -0.480 0.980 0.303 -0.045 RESID 54 (L): -0.702 -0.080 -2.984 -0.864 -0.678 0.125 RESID 55 (K): -2.335 -0.054 -0.086 0.586 -0.267 0.656 RESID 56 (R): -1.786 -0.065 -0.272 0.823 0.501 -0.157 RESID 57 (Y): 0.600 -0.103 1.307 0.553 0.404 0.665 RESID 58 (I): 4.849 -0.018 1.054 0.399 -0.432 0.488 RESID 59 (L): 0.218 -0.108 -0.017 1.173 0.703 0.023 RESID 60 (K): -3.103 0.169 0.366 -0.499 -1.586 0.346 RESID 61 (E): 1.300 -0.170 0.348 -0.146 -0.231 0.390 RESID 62 (I): -3.838 -0.118 0.683 -0.380 1.952 -0.420 RESID 63 (D): -5.033 -0.267 0.291 1.499 0.938 -0.334 RESID 64 (T): -3.750 0.161 -2.122 -0.881 2.889 -0.314 RESID 65 (L): -6.518 -0.458 0.000 -0.032 0.020 -0.499 RESID 66 (P): ----- -0.153 -0.713 0.300 2.840 ----- RESID 67 (Y): 0.071 0.414 -0.459 0.040 2.988 0.540 RESID 68 (K): -3.199 -0.012 -0.753 1.145 0.825 -0.047 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 66 Average Difference: 0.641 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 72 Average Difference: -0.001 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 67 Average Difference: 0.147 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 67 Average Difference: -0.075 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 62 Average Difference: -0.152 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 66 Average Difference: -0.049 +/- 0.568 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.646 1.054 RESID 2 (T): HA 4.313 4.313 4.514 -0.201 RESID 2 (T): C 173.968 173.968 174.592 -0.624 RESID 2 (T): CA 62.326 62.326 60.583 1.743 RESID 2 (T): CB 70.154 70.154 70.533 -0.379 RESID 2 (T): H 8.657 8.657 8.385 0.272 RESID 3 (K): N 125.500 125.500 123.786 1.714 RESID 3 (K): HA 4.065 4.065 4.307 -0.242 RESID 3 (K): C 174.926 174.926 175.457 -0.531 RESID 3 (K): CA 56.839 56.839 56.459 0.380 RESID 3 (K): CB 32.777 32.777 31.404 1.373 RESID 3 (K): H 8.318 8.318 8.346 -0.028 RESID 4 (L): N 127.473 127.473 124.085 3.388 RESID 4 (L): HA 4.483 4.483 4.398 0.085 RESID 4 (L): C 174.734 174.734 175.632 -0.898 RESID 4 (L): CA 53.259 53.259 53.342 -0.083 RESID 4 (L): CB 40.929 40.929 44.428 -3.499 RESID 4 (L): H 7.726 7.726 8.049 -0.323 RESID 5 (Y): N 123.074 123.074 125.196 -2.122 RESID 5 (Y): HA 3.623 3.623 4.395 -0.772 RESID 5 (Y): C 175.406 175.406 176.700 -1.294 RESID 5 (Y): CA 61.812 61.812 59.510 2.302 RESID 5 (Y): CB 39.110 39.110 36.674 2.436 RESID 5 (Y): H 7.816 7.816 8.688 -0.872 RESID 6 (G): N 108.614 108.614 114.546 -5.932 RESID 6 (G): C 172.585 172.585 173.807 -1.222 RESID 6 (G): CA 45.387 45.387 44.626 0.761 RESID 6 (G): H 8.915 8.915 8.746 0.169 RESID 7 (D): N 118.023 118.023 124.265 -6.242 RESID 7 (D): HA 4.984 4.984 4.798 0.186 RESID 7 (D): C 177.806 177.806 177.348 0.458 RESID 7 (D): CA 52.192 52.192 53.486 -1.294 RESID 7 (D): CB 39.150 39.150 39.715 -0.565 RESID 7 (D): H 7.976 7.976 7.855 0.121 RESID 8 (V): N 120.293 120.293 118.887 1.406 RESID 8 (V): HA 3.983 3.983 4.184 -0.201 RESID 8 (V): C 175.717 175.717 176.657 -0.940 RESID 8 (V): CA 63.446 63.446 63.642 -0.196 RESID 8 (V): CB 31.271 31.271 31.903 -0.632 RESID 8 (V): H 8.156 8.156 7.987 0.169 RESID 9 (N): N 115.226 115.226 116.903 -1.677 RESID 9 (N): HA 4.989 4.989 4.563 0.426 RESID 9 (N): C 174.626 174.626 174.636 -0.010 RESID 9 (N): CA 50.950 50.950 52.561 -1.611 RESID 9 (N): CB 37.701 37.701 37.984 -0.283 RESID 9 (N): H 8.008 8.008 8.497 -0.489 RESID 10 (D): N 115.600 115.600 114.980 0.620 RESID 10 (D): HA 4.436 4.436 4.511 -0.075 RESID 10 (D): C 175.125 175.125 175.373 -0.248 RESID 10 (D): CA 56.235 56.235 55.057 1.178 RESID 10 (D): CB 40.200 40.200 38.316 1.885 RESID 10 (D): H 7.374 7.374 8.135 -0.761 RESID 11 (D): N 118.402 118.402 117.478 0.924 RESID 11 (D): HA 4.817 4.817 4.598 0.219 RESID 11 (D): C 178.299 178.299 177.395 0.904 RESID 11 (D): CA 52.821 52.821 53.492 -0.672 RESID 11 (D): CB 41.114 41.114 41.507 -0.393 RESID 11 (D): H 8.801 8.801 8.818 -0.017 RESID 12 (G): N 112.353 112.353 107.778 4.575 RESID 12 (G): C 173.284 173.284 173.901 -0.617 RESID 12 (G): CA 45.624 45.624 45.280 0.344 RESID 12 (G): H 10.293 10.293 8.439 1.854 RESID 13 (K): N 118.118 118.118 119.461 -1.343 RESID 13 (K): HA 4.659 4.659 4.469 0.190 RESID 13 (K): C 175.595 175.595 174.765 0.830 RESID 13 (K): CA 53.758 53.758 55.167 -1.409 RESID 13 (K): CB 36.339 36.339 35.736 0.603 RESID 13 (K): H 7.848 7.848 8.819 -0.971 RESID 14 (V): N 126.591 126.591 125.179 1.412 RESID 14 (V): HA 4.755 4.755 4.171 0.584 RESID 14 (V): C 175.052 175.052 175.258 -0.206 RESID 14 (V): CA 62.070 62.070 62.487 -0.417 RESID 14 (V): CB 31.455 31.455 30.344 1.111 RESID 14 (V): H 9.109 9.109 8.607 0.502 RESID 15 (N): N 126.287 126.287 126.274 0.013 RESID 15 (N): HA 4.815 4.815 4.958 -0.143 RESID 15 (N): C 176.340 176.340 176.727 -0.387 RESID 15 (N): CA 52.275 52.275 51.839 0.436 RESID 15 (N): CB 39.220 39.220 41.925 -2.705 RESID 15 (N): H 10.071 10.071 9.193 0.878 RESID 16 (S): N 113.168 113.168 117.119 -3.951 RESID 16 (S): HA 4.047 4.047 4.322 -0.275 RESID 16 (S): C 176.197 176.197 176.030 0.167 RESID 16 (S): CA 62.681 62.681 61.876 0.805 RESID 16 (S): CB 62.681 62.681 62.600 0.081 RESID 16 (S): H 8.825 8.825 8.834 -0.009 RESID 17 (T): N 119.391 119.391 117.586 1.805 RESID 17 (T): HA 3.983 3.983 4.093 -0.110 RESID 17 (T): C 177.149 177.149 176.756 0.393 RESID 17 (T): CA 66.791 66.791 66.599 0.192 RESID 17 (T): CB 67.757 67.757 68.181 -0.424 RESID 17 (T): H 7.946 7.946 8.336 -0.390 RESID 18 (D): N 120.318 120.318 121.217 -0.899 RESID 18 (D): HA 4.370 4.370 4.456 -0.086 RESID 18 (D): C 177.168 177.168 177.827 -0.659 RESID 18 (D): CA 58.914 58.914 57.595 1.319 RESID 18 (D): CB 42.162 42.162 40.564 1.598 RESID 18 (D): H 7.995 7.995 7.829 0.166 RESID 19 (A): N 120.191 120.191 122.923 -2.732 RESID 19 (A): HA 4.048 4.048 4.174 -0.126 RESID 19 (A): C 179.549 179.549 179.758 -0.209 RESID 19 (A): CA 55.413 55.413 54.973 0.440 RESID 19 (A): CB 17.313 17.313 18.322 -1.008 RESID 19 (A): H 7.085 7.085 7.267 -0.182 RESID 20 (V): N 120.613 120.613 118.967 1.646 RESID 20 (V): HA 3.611 3.611 3.650 -0.039 RESID 20 (V): C 178.153 178.153 177.333 0.820 RESID 20 (V): CA 66.767 66.767 65.467 1.300 RESID 20 (V): CB 31.868 31.868 31.628 0.240 RESID 20 (V): H 7.835 7.835 7.579 0.256 RESID 21 (A): N 121.767 121.767 122.078 -0.311 RESID 21 (A): HA 4.062 4.062 4.067 -0.005 RESID 21 (A): C 179.298 179.298 179.672 -0.374 RESID 21 (A): CA 55.244 55.244 55.207 0.037 RESID 21 (A): CB 17.789 17.789 18.171 -0.382 RESID 21 (A): H 7.804 7.804 7.899 -0.095 RESID 22 (L): N 117.555 117.555 119.585 -2.030 RESID 22 (L): HA 4.146 4.146 4.094 0.052 RESID 22 (L): C 177.914 177.914 178.591 -0.677 RESID 22 (L): CA 57.693 57.693 57.508 0.185 RESID 22 (L): CB 41.515 41.515 41.651 -0.136 RESID 22 (L): H 8.619 8.619 7.718 0.901 RESID 23 (K): N 120.335 120.335 119.300 1.035 RESID 23 (K): HA 3.919 3.919 4.008 -0.089 RESID 23 (K): C 177.731 177.731 179.353 -1.622 RESID 23 (K): CA 60.337 60.337 59.263 1.074 RESID 23 (K): CB 32.098 32.098 32.083 0.015 RESID 23 (K): H 8.230 8.230 7.599 0.631 RESID 24 (R): N 116.831 116.831 117.778 -0.947 RESID 24 (R): HA 3.959 3.959 4.075 -0.116 RESID 24 (R): C 178.616 178.616 179.126 -0.510 RESID 24 (R): CA 59.957 59.957 59.067 0.890 RESID 24 (R): CB 29.563 29.563 30.113 -0.550 RESID 24 (R): H 7.927 7.927 7.696 0.231 RESID 25 (Y): N 120.960 120.960 121.909 -0.949 RESID 25 (Y): HA 4.210 4.210 4.235 -0.025 RESID 25 (Y): C 179.465 179.465 178.176 1.289 RESID 25 (Y): CA 61.845 61.845 61.367 0.478 RESID 25 (Y): CB 39.065 39.065 38.486 0.579 RESID 25 (Y): H 8.321 8.321 7.595 0.726 RESID 26 (V): N 120.405 120.405 119.021 1.384 RESID 26 (V): HA 3.774 3.774 3.665 0.109 RESID 26 (V): C 177.826 177.826 177.479 0.347 RESID 26 (V): CA 65.440 65.440 65.566 -0.126 RESID 26 (V): CB 31.557 31.557 31.670 -0.113 RESID 26 (V): H 8.803 8.803 7.883 0.919 RESID 27 (L): N 119.247 119.247 118.201 1.046 RESID 27 (L): HA 4.276 4.276 4.179 0.097 RESID 27 (L): C 176.753 176.753 176.441 0.312 RESID 27 (L): CA 55.675 55.675 55.315 0.360 RESID 27 (L): CB 41.593 41.593 42.428 -0.836 RESID 27 (L): H 7.898 7.898 7.438 0.460 RESID 28 (R): N 116.082 116.082 118.318 -2.236 RESID 28 (R): HA 4.114 4.114 3.886 0.228 RESID 28 (R): C 176.521 176.521 175.937 0.584 RESID 28 (R): CA 56.154 56.154 56.907 -0.753 RESID 28 (R): CB 27.471 27.471 27.412 0.059 RESID 28 (R): H 7.993 7.993 7.684 0.309 RESID 29 (S): N 113.579 113.579 114.408 -0.829 RESID 29 (S): HA 4.305 4.305 4.521 -0.216 RESID 29 (S): C 175.368 175.368 175.112 0.256 RESID 29 (S): CA 59.699 59.699 57.967 1.732 RESID 29 (S): CB 63.908 63.908 63.640 0.268 RESID 29 (S): H 8.094 8.094 7.879 0.215 RESID 30 (G): N 109.920 109.920 110.427 -0.507 RESID 30 (G): C 174.115 174.115 174.031 0.084 RESID 30 (G): CA 45.771 45.771 45.657 0.114 RESID 30 (G): H 8.577 8.577 8.326 0.251 RESID 31 (I): N 119.084 119.084 119.865 -0.781 RESID 31 (I): HA 4.358 4.358 4.168 0.191 RESID 31 (I): C 174.392 174.392 175.134 -0.742 RESID 31 (I): CA 60.246 60.246 61.144 -0.898 RESID 31 (I): CB 39.579 39.579 39.041 0.538 RESID 31 (I): H 7.387 7.387 7.680 -0.293 RESID 32 (S): N 120.582 120.582 124.284 -3.702 RESID 32 (S): HA 4.845 4.845 4.800 0.045 RESID 32 (S): C 173.891 173.891 174.182 -0.291 RESID 32 (S): CA 57.603 57.603 58.234 -0.631 RESID 32 (S): CB 63.849 63.849 63.203 0.646 RESID 32 (S): H 8.339 8.339 8.644 -0.305 RESID 33 (I): N 116.629 116.629 120.856 -4.227 RESID 33 (I): HA 4.633 4.633 4.550 0.083 RESID 33 (I): C 174.195 174.195 173.962 0.233 RESID 33 (I): CA 59.112 59.112 59.145 -0.034 RESID 33 (I): CB 42.582 42.582 40.266 2.316 RESID 33 (I): H 7.873 7.873 7.924 -0.051 RESID 34 (N): N 118.342 118.342 119.828 -1.486 RESID 34 (N): HA 4.736 4.736 4.922 -0.186 RESID 34 (N): C 176.217 176.217 175.779 0.438 RESID 34 (N): CA 52.186 52.186 52.655 -0.469 RESID 34 (N): CB 36.499 36.499 38.641 -2.142 RESID 34 (N): H 8.839 8.839 8.230 0.609 RESID 35 (T): N 116.120 116.120 116.119 0.001 RESID 35 (T): HA 3.559 3.559 3.985 -0.426 RESID 35 (T): C 177.347 177.347 176.057 1.290 RESID 35 (T): CA 64.686 64.686 65.895 -1.209 RESID 35 (T): CB 67.758 67.758 69.083 -1.325 RESID 35 (T): H 7.939 7.939 8.194 -0.255 RESID 36 (D): N 123.528 123.528 122.028 1.500 RESID 36 (D): HA 4.420 4.420 4.375 0.045 RESID 36 (D): C 177.752 177.752 177.444 0.308 RESID 36 (D): CA 57.074 57.074 57.939 -0.865 RESID 36 (D): CB 39.898 39.898 40.735 -0.837 RESID 36 (D): H 7.980 7.980 8.856 -0.876 RESID 37 (N): N 115.690 115.690 116.170 -0.480 RESID 37 (N): HA 4.266 4.266 4.494 -0.228 RESID 37 (N): C 175.589 175.589 176.883 -1.294 RESID 37 (N): CA 52.560 52.560 55.022 -2.462 RESID 37 (N): CB 37.963 37.963 38.204 -0.241 RESID 37 (N): H 7.251 7.251 8.325 -1.074 RESID 38 (A): N 119.560 119.560 122.536 -2.976 RESID 38 (A): HA 4.080 4.080 4.024 0.056 RESID 38 (A): C 173.638 173.638 177.307 -3.669 RESID 38 (A): CA 52.220 52.220 53.900 -1.680 RESID 38 (A): CB 22.871 22.871 18.681 4.189 RESID 38 (A): H 7.142 7.142 7.779 -0.637 RESID 39 (D): N 115.003 115.003 119.527 -4.524 RESID 39 (D): HA 4.940 4.940 4.526 0.414 RESID 39 (D): C 177.163 177.163 176.531 0.632 RESID 39 (D): CA 52.171 52.171 54.646 -2.475 RESID 39 (D): CB 38.946 38.946 40.282 -1.336 RESID 39 (D): H 7.096 7.096 7.870 -0.774 RESID 40 (L): N 123.245 123.245 124.606 -1.361 RESID 40 (L): HA 4.071 4.071 4.318 -0.247 RESID 40 (L): C 175.865 175.865 177.417 -1.552 RESID 40 (L): CA 56.593 56.593 56.198 0.395 RESID 40 (L): CB 41.929 41.929 42.353 -0.424 RESID 40 (L): H 8.572 8.572 8.043 0.529 RESID 41 (N): N 112.723 112.723 114.104 -1.381 RESID 41 (N): HA 4.999 4.999 5.068 -0.069 RESID 41 (N): C 173.846 173.846 175.285 -1.439 RESID 41 (N): CA 51.233 51.233 52.575 -1.341 RESID 41 (N): CB 37.395 37.395 39.250 -1.855 RESID 41 (N): H 8.004 8.004 7.991 0.013 RESID 42 (E): N 115.798 115.798 115.661 0.137 RESID 42 (E): HA 3.952 3.952 4.294 -0.342 RESID 42 (E): C 175.172 175.172 175.522 -0.350 RESID 42 (E): CA 57.351 57.351 57.601 -0.250 RESID 42 (E): CB 28.221 28.221 27.185 1.036 RESID 42 (E): H 7.642 7.642 8.643 -1.001 RESID 43 (D): N 117.453 117.453 118.550 -1.097 RESID 43 (D): HA 4.839 4.839 4.552 0.287 RESID 43 (D): C 178.129 178.129 177.783 0.346 RESID 43 (D): CA 52.638 52.638 54.138 -1.500 RESID 43 (D): CB 41.214 41.214 41.128 0.086 RESID 43 (D): H 8.473 8.473 8.783 -0.310 RESID 44 (G): N 112.490 112.490 107.662 4.828 RESID 44 (G): C 173.717 173.717 173.707 0.010 RESID 44 (G): CA 45.317 45.317 44.886 0.431 RESID 44 (G): H 10.139 10.139 8.351 1.788 RESID 45 (R): N 118.154 118.154 117.236 0.918 RESID 45 (R): HA 4.788 4.788 4.620 0.168 RESID 45 (R): C 175.602 175.602 174.156 1.446 RESID 45 (R): CA 53.832 53.832 55.151 -1.319 RESID 45 (R): CB 33.664 33.664 32.916 0.748 RESID 45 (R): H 7.994 7.994 9.085 -1.091 RESID 46 (V): N 126.392 126.392 123.258 3.134 RESID 46 (V): HA 4.790 4.790 4.607 0.183 RESID 46 (V): C 174.644 174.644 175.480 -0.836 RESID 46 (V): CA 61.729 61.729 61.995 -0.266 RESID 46 (V): CB 31.666 31.666 30.986 0.680 RESID 46 (V): H 9.115 9.115 8.528 0.587 RESID 47 (N): N 126.737 126.737 126.303 0.434 RESID 47 (N): HA 4.875 4.875 4.958 -0.083 RESID 47 (N): C 176.467 176.467 175.449 1.018 RESID 47 (N): CA 52.040 52.040 51.285 0.755 RESID 47 (N): CB 39.187 39.187 39.466 -0.279 RESID 47 (N): H 10.077 10.077 8.589 1.488 RESID 48 (S): N 113.409 113.409 113.763 -0.354 RESID 48 (S): HA 4.086 4.086 4.213 -0.127 RESID 48 (S): C 176.671 176.671 175.852 0.819 RESID 48 (S): CA 62.375 62.375 61.328 1.047 RESID 48 (S): CB 62.375 62.375 63.039 -0.664 RESID 48 (S): H 8.936 8.936 8.743 0.193 RESID 49 (T): N 121.885 121.885 117.818 4.067 RESID 49 (T): HA 4.112 4.112 3.949 0.163 RESID 49 (T): C 177.320 177.320 176.651 0.669 RESID 49 (T): CA 66.713 66.713 66.130 0.583 RESID 49 (T): CB 67.787 67.787 68.113 -0.326 RESID 49 (T): H 8.124 8.124 8.053 0.071 RESID 50 (D): N 120.401 120.401 122.180 -1.779 RESID 50 (D): HA 4.370 4.370 4.385 -0.015 RESID 50 (D): C 177.033 177.033 178.360 -1.327 RESID 50 (D): CA 58.820 58.820 57.165 1.655 RESID 50 (D): CB 41.708 41.708 40.012 1.696 RESID 50 (D): H 7.560 7.560 8.136 -0.576 RESID 51 (L): N 118.174 118.174 120.977 -2.803 RESID 51 (L): HA 4.188 4.188 4.096 0.092 RESID 51 (L): C 177.441 177.441 178.873 -1.432 RESID 51 (L): CA 58.137 58.137 57.846 0.291 RESID 51 (L): CB 41.847 41.847 41.126 0.721 RESID 51 (L): H 7.134 7.134 7.562 -0.428 RESID 52 (G): N 105.596 105.596 107.032 -1.436 RESID 52 (G): C 176.764 176.764 176.209 0.555 RESID 52 (G): CA 47.642 47.642 46.937 0.705 RESID 52 (G): H 8.034 8.034 7.792 0.242 RESID 53 (I): N 122.043 122.043 122.999 -0.956 RESID 53 (I): HA 3.449 3.449 3.666 -0.217 RESID 53 (I): C 177.112 177.112 177.428 -0.316 RESID 53 (I): CA 65.388 65.388 64.603 0.785 RESID 53 (I): CB 38.258 38.258 37.861 0.397 RESID 53 (I): H 7.611 7.611 7.696 -0.085 RESID 54 (L): N 120.787 120.787 121.281 -0.494 RESID 54 (L): HA 3.941 3.941 3.892 0.049 RESID 54 (L): C 175.340 175.340 178.661 -3.321 RESID 54 (L): CA 58.195 58.195 58.511 -0.316 RESID 54 (L): CB 41.221 41.221 41.875 -0.654 RESID 54 (L): H 8.323 8.323 8.423 -0.100 RESID 55 (K): N 116.833 116.833 118.412 -1.579 RESID 55 (K): HA 3.884 3.884 3.989 -0.105 RESID 55 (K): C 179.067 179.067 179.182 -0.115 RESID 55 (K): CA 60.651 60.651 59.686 0.965 RESID 55 (K): CB 32.009 32.009 32.150 -0.141 RESID 55 (K): H 8.356 8.356 7.559 0.797 RESID 56 (R): N 117.092 117.092 119.925 -2.833 RESID 56 (R): HA 3.916 3.916 3.983 -0.067 RESID 56 (R): C 178.223 178.223 178.436 -0.213 RESID 56 (R): CA 60.351 60.351 59.632 0.719 RESID 56 (R): CB 30.780 30.780 30.248 0.531 RESID 56 (R): H 7.543 7.543 7.584 -0.041 RESID 57 (Y): N 122.187 122.187 120.940 1.247 RESID 57 (Y): HA 4.392 4.392 4.560 -0.168 RESID 57 (Y): C 180.009 180.009 178.546 1.463 RESID 57 (Y): CA 61.579 61.579 61.130 0.449 RESID 57 (Y): CB 38.836 38.836 38.619 0.217 RESID 57 (Y): H 8.592 8.592 7.948 0.644 RESID 58 (I): N 122.825 122.825 117.858 4.967 RESID 58 (I): HA 3.680 3.680 3.861 -0.181 RESID 58 (I): C 178.186 178.186 176.914 1.272 RESID 58 (I): CA 64.768 64.768 63.869 0.899 RESID 58 (I): CB 37.720 37.720 38.289 -0.569 RESID 58 (I): H 8.779 8.779 7.664 1.115 RESID 59 (L): N 118.552 118.552 118.987 -0.435 RESID 59 (L): HA 4.223 4.223 4.372 -0.149 RESID 59 (L): C 175.937 175.937 175.689 0.248 RESID 59 (L): CA 55.512 55.512 54.167 1.345 RESID 59 (L): CB 42.426 42.426 41.852 0.574 RESID 59 (L): H 7.539 7.539 7.558 -0.019 RESID 60 (K): N 113.650 113.650 118.482 -4.832 RESID 60 (K): HA 3.995 3.995 3.753 0.242 RESID 60 (K): C 176.535 176.535 176.280 0.255 RESID 60 (K): CA 57.291 57.291 57.576 -0.285 RESID 60 (K): CB 28.271 28.271 30.602 -2.331 RESID 60 (K): H 7.815 7.815 7.366 0.449 RESID 61 (E): N 117.535 117.535 115.364 2.171 RESID 61 (E): HA 4.144 4.144 4.306 -0.162 RESID 61 (E): C 176.992 176.992 176.647 0.345 RESID 61 (E): CA 57.689 57.689 57.839 -0.150 RESID 61 (E): CB 30.692 30.692 31.074 -0.382 RESID 61 (E): H 8.438 8.438 8.034 0.404 RESID 62 (I): N 112.102 112.102 115.715 -3.613 RESID 62 (I): HA 4.383 4.383 4.488 -0.105 RESID 62 (I): C 175.425 175.425 174.689 0.736 RESID 62 (I): CA 59.926 59.926 60.051 -0.125 RESID 62 (I): CB 41.748 41.748 40.276 1.472 RESID 62 (I): H 6.867 6.867 7.296 -0.429 RESID 63 (D): N 119.719 119.719 124.883 -5.164 RESID 63 (D): HA 4.674 4.674 4.849 -0.175 RESID 63 (D): C 176.202 176.202 176.247 -0.045 RESID 63 (D): CA 54.818 54.818 55.347 -0.529 RESID 63 (D): CB 42.217 42.217 42.356 -0.139 RESID 63 (D): H 8.561 8.561 8.807 -0.246 RESID 64 (T): N 113.289 113.289 118.023 -4.734 RESID 64 (T): HA 4.712 4.712 4.368 0.344 RESID 64 (T): C 170.854 170.854 173.523 -2.669 RESID 64 (T): CA 61.269 61.269 63.708 -2.439 RESID 64 (T): CB 71.993 71.993 68.851 3.142 RESID 64 (T): H 7.410 7.410 8.053 -0.643 RESID 65 (L): N 121.012 121.012 127.359 -6.347 RESID 65 (L): HA 4.229 4.229 4.723 -0.494 RESID 65 (L): C 174.763 174.763 175.012 -0.249 RESID 65 (L): CA 51.635 51.635 52.032 -0.397 RESID 65 (L): CB 44.520 44.520 44.084 0.437 RESID 65 (L): H 7.877 7.877 8.323 -0.446 RESID 66 (P): HA 3.992 3.992 4.389 -0.397 RESID 66 (P): C 174.419 174.419 174.876 -0.457 RESID 66 (P): CA 62.310 62.310 62.180 0.130 RESID 66 (P): CB 35.226 35.226 31.926 3.300 RESID 67 (Y): N 122.616 122.616 121.125 1.491 RESID 67 (Y): HA 4.656 4.656 4.382 0.274 RESID 67 (Y): C 174.446 174.446 174.962 -0.516 RESID 67 (Y): CA 58.011 58.011 58.526 -0.515 RESID 67 (Y): CB 41.081 41.081 39.374 1.707 RESID 67 (Y): H 8.662 8.662 8.153 0.509 RESID 68 (K): N 126.223 126.223 124.817 1.406 RESID 68 (K): HA 4.268 4.268 4.196 0.072 RESID 68 (K): C 174.748 174.748 174.125 0.623 RESID 68 (K): CA 55.603 55.603 55.161 0.442 RESID 68 (K): CB 32.770 32.770 32.748 0.022 RESID 68 (K): H 8.112 8.112 8.093 0.019 N HA C CA CB H RESID 3 (K): 1.714 -0.242 -0.531 0.380 1.373 -0.028 RESID 4 (L): 3.388 0.085 -0.898 -0.083 -3.499 -0.323 RESID 5 (Y): -2.122 -0.772 -1.294 2.302 2.436 -0.872 RESID 6 (G): -5.932 ----- -1.222 0.761 ----- 0.169 RESID 7 (D): -6.242 0.186 0.458 -1.294 -0.565 0.121 RESID 8 (V): 1.406 -0.201 -0.940 -0.196 -0.632 0.169 RESID 9 (N): -1.677 0.426 -0.010 -1.611 -0.283 -0.489 RESID 10 (D): 0.620 -0.075 -0.248 1.178 1.885 -0.761 RESID 11 (D): 0.924 0.219 0.904 -0.672 -0.393 -0.017 RESID 12 (G): 4.575 ----- -0.617 0.344 ----- 1.854 RESID 13 (K): -1.343 0.190 0.830 -1.409 0.603 -0.971 RESID 14 (V): 1.412 0.584 -0.206 -0.417 1.111 0.502 RESID 15 (N): 0.013 -0.143 -0.387 0.436 -2.705 0.878 RESID 16 (S): -3.951 -0.275 0.167 0.805 0.081 -0.009 RESID 17 (T): 1.805 -0.110 0.393 0.192 -0.424 -0.390 RESID 18 (D): -0.899 -0.086 -0.659 1.319 1.598 0.166 RESID 19 (A): -2.732 -0.126 -0.209 0.440 -1.008 -0.182 RESID 20 (V): 1.646 -0.039 0.820 1.300 0.240 0.256 RESID 21 (A): -0.311 -0.005 -0.374 0.037 -0.382 -0.095 RESID 22 (L): -2.030 0.052 -0.677 0.185 -0.136 0.901 RESID 23 (K): 1.035 -0.089 -1.622 1.074 0.015 0.631 RESID 24 (R): -0.947 -0.116 -0.510 0.890 -0.550 0.231 RESID 25 (Y): -0.949 -0.025 1.289 0.478 0.579 0.726 RESID 26 (V): 1.384 0.109 0.347 -0.126 -0.113 0.919 RESID 27 (L): 1.046 0.097 0.312 0.360 -0.836 0.460 RESID 28 (R): -2.236 0.228 0.584 -0.753 0.059 0.309 RESID 29 (S): -0.829 -0.216 0.256 1.732 0.268 0.215 RESID 30 (G): -0.507 ----- 0.084 0.114 ----- 0.251 RESID 31 (I): -0.781 0.191 -0.742 -0.898 0.538 -0.293 RESID 32 (S): -3.702 0.045 -0.291 -0.631 0.646 -0.305 RESID 33 (I): -4.227 0.083 0.233 -0.034 2.316 -0.051 RESID 34 (N): -1.486 -0.186 0.438 -0.469 -2.142 0.609 RESID 35 (T): 0.001 -0.426 1.290 -1.209 -1.325 -0.255 RESID 36 (D): 1.500 0.045 0.308 -0.865 -0.837 -0.876 RESID 37 (N): -0.480 -0.228 -1.294 -2.462 -0.241 -1.074 RESID 38 (A): -2.976 0.056 -3.669 -1.680 4.189 -0.637 RESID 39 (D): -4.524 0.414 0.632 -2.475 -1.336 -0.774 RESID 40 (L): -1.361 -0.247 -1.552 0.395 -0.424 0.529 RESID 41 (N): -1.381 -0.069 -1.439 -1.341 -1.855 0.013 RESID 42 (E): 0.137 -0.342 -0.350 -0.250 1.036 -1.001 RESID 43 (D): -1.097 0.287 0.346 -1.500 0.086 -0.310 RESID 44 (G): 4.828 ----- 0.010 0.431 ----- 1.788 RESID 45 (R): 0.918 0.168 1.446 -1.319 0.748 -1.091 RESID 46 (V): 3.134 0.183 -0.836 -0.266 0.680 0.587 RESID 47 (N): 0.434 -0.083 1.018 0.755 -0.279 1.488 RESID 48 (S): -0.354 -0.127 0.819 1.047 -0.664 0.193 RESID 49 (T): 4.067 0.163 0.669 0.583 -0.326 0.071 RESID 50 (D): -1.779 -0.015 -1.327 1.655 1.696 -0.576 RESID 51 (L): -2.803 0.092 -1.432 0.291 0.721 -0.428 RESID 52 (G): -1.436 ----- 0.555 0.705 ----- 0.242 RESID 53 (I): -0.956 -0.217 -0.316 0.785 0.397 -0.085 RESID 54 (L): -0.494 0.049 -3.321 -0.316 -0.654 -0.100 RESID 55 (K): -1.579 -0.105 -0.115 0.965 -0.141 0.797 RESID 56 (R): -2.833 -0.067 -0.213 0.719 0.531 -0.041 RESID 57 (Y): 1.247 -0.168 1.463 0.449 0.217 0.644 RESID 58 (I): 4.967 -0.181 1.272 0.899 -0.569 1.115 RESID 59 (L): -0.435 -0.149 0.248 1.345 0.574 -0.019 RESID 60 (K): -4.832 0.242 0.255 -0.285 -2.331 0.449 RESID 61 (E): 2.171 -0.162 0.345 -0.150 -0.382 0.404 RESID 62 (I): -3.613 -0.105 0.736 -0.125 1.472 -0.429 RESID 63 (D): -5.164 -0.175 -0.045 -0.529 -0.139 -0.246 RESID 64 (T): -4.734 0.344 -2.669 -2.439 3.142 -0.643 RESID 65 (L): -6.347 -0.494 -0.249 -0.397 0.437 -0.446 RESID 66 (P): ----- -0.397 -0.457 0.130 3.300 ----- RESID 67 (Y): 1.491 0.274 -0.516 -0.515 1.707 0.509 RESID 68 (K): 1.406 0.072 0.623 0.442 0.022 0.019 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 66 Average Difference: 0.663 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 72 Average Difference: -0.004 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 67 Average Difference: 0.190 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 67 Average Difference: -0.014 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 62 Average Difference: -0.148 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 66 Average Difference: -0.071 +/- 0.639 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 114.195 2.505 RESID 2 (T): HA 4.313 4.313 4.565 -0.252 RESID 2 (T): C 173.968 173.968 173.101 0.867 RESID 2 (T): CA 62.326 62.326 61.422 0.904 RESID 2 (T): CB 70.154 70.154 70.970 -0.816 RESID 2 (T): H 8.657 8.657 8.580 0.077 RESID 3 (K): N 125.500 125.500 124.353 1.147 RESID 3 (K): HA 4.065 4.065 4.171 -0.106 RESID 3 (K): C 174.926 174.926 175.487 -0.561 RESID 3 (K): CA 56.839 56.839 56.490 0.349 RESID 3 (K): CB 32.777 32.777 31.415 1.362 RESID 3 (K): H 8.318 8.318 8.432 -0.115 RESID 4 (L): N 127.473 127.473 125.503 1.970 RESID 4 (L): HA 4.483 4.483 4.471 0.012 RESID 4 (L): C 174.734 174.734 175.717 -0.983 RESID 4 (L): CA 53.259 53.259 53.774 -0.515 RESID 4 (L): CB 40.929 40.929 44.852 -3.923 RESID 4 (L): H 7.726 7.726 7.946 -0.220 RESID 5 (Y): N 123.074 123.074 125.898 -2.824 RESID 5 (Y): HA 3.623 3.623 4.184 -0.561 RESID 5 (Y): C 175.406 175.406 176.466 -1.060 RESID 5 (Y): CA 61.812 61.812 59.858 1.954 RESID 5 (Y): CB 39.110 39.110 36.614 2.496 RESID 5 (Y): H 7.816 7.816 8.917 -1.101 RESID 6 (G): N 108.614 108.614 114.299 -5.685 RESID 6 (G): C 172.585 172.585 174.031 -1.446 RESID 6 (G): CA 45.387 45.387 44.667 0.720 RESID 6 (G): H 8.915 8.915 8.384 0.531 RESID 7 (D): N 118.023 118.023 124.366 -6.343 RESID 7 (D): HA 4.984 4.984 4.741 0.243 RESID 7 (D): C 177.806 177.806 177.761 0.045 RESID 7 (D): CA 52.192 52.192 53.938 -1.746 RESID 7 (D): CB 39.150 39.150 39.769 -0.619 RESID 7 (D): H 7.976 7.976 7.869 0.107 RESID 8 (V): N 120.293 120.293 119.139 1.154 RESID 8 (V): HA 3.983 3.983 4.155 -0.172 RESID 8 (V): C 175.717 175.717 176.834 -1.117 RESID 8 (V): CA 63.446 63.446 64.133 -0.688 RESID 8 (V): CB 31.271 31.271 31.563 -0.292 RESID 8 (V): H 8.156 8.156 8.618 -0.462 RESID 9 (N): N 115.226 115.226 116.073 -0.847 RESID 9 (N): HA 4.989 4.989 4.560 0.429 RESID 9 (N): C 174.626 174.626 175.198 -0.572 RESID 9 (N): CA 50.950 50.950 53.163 -2.213 RESID 9 (N): CB 37.701 37.701 38.271 -0.570 RESID 9 (N): H 8.008 8.008 8.073 -0.065 RESID 10 (D): N 115.600 115.600 118.884 -3.284 RESID 10 (D): HA 4.436 4.436 4.540 -0.104 RESID 10 (D): C 175.125 175.125 175.499 -0.374 RESID 10 (D): CA 56.235 56.235 55.121 1.114 RESID 10 (D): CB 40.200 40.200 39.498 0.702 RESID 10 (D): H 7.374 7.374 8.069 -0.695 RESID 11 (D): N 118.402 118.402 115.923 2.479 RESID 11 (D): HA 4.817 4.817 4.651 0.166 RESID 11 (D): C 178.299 178.299 177.324 0.975 RESID 11 (D): CA 52.821 52.821 53.648 -0.827 RESID 11 (D): CB 41.114 41.114 42.117 -1.003 RESID 11 (D): H 8.801 8.801 8.877 -0.076 RESID 12 (G): N 112.353 112.353 107.701 4.652 RESID 12 (G): C 173.284 173.284 173.822 -0.538 RESID 12 (G): CA 45.624 45.624 45.223 0.401 RESID 12 (G): H 10.293 10.293 8.634 1.659 RESID 13 (K): N 118.118 118.118 118.677 -0.559 RESID 13 (K): HA 4.659 4.659 4.580 0.079 RESID 13 (K): C 175.595 175.595 174.276 1.319 RESID 13 (K): CA 53.758 53.758 55.040 -1.282 RESID 13 (K): CB 36.339 36.339 35.495 0.844 RESID 13 (K): H 7.848 7.848 8.152 -0.304 RESID 14 (V): N 126.591 126.591 122.048 4.543 RESID 14 (V): HA 4.755 4.755 4.316 0.439 RESID 14 (V): C 175.052 175.052 175.264 -0.212 RESID 14 (V): CA 62.070 62.070 61.372 0.698 RESID 14 (V): CB 31.455 31.455 30.376 1.079 RESID 14 (V): H 9.109 9.109 8.432 0.677 RESID 15 (N): N 126.287 126.287 126.396 -0.109 RESID 15 (N): HA 4.815 4.815 4.910 -0.095 RESID 15 (N): C 176.340 176.340 176.347 -0.007 RESID 15 (N): CA 52.275 52.275 51.676 0.599 RESID 15 (N): CB 39.220 39.220 41.929 -2.709 RESID 15 (N): H 10.071 10.071 9.191 0.880 RESID 16 (S): N 113.168 113.168 115.992 -2.824 RESID 16 (S): HA 4.047 4.047 4.195 -0.148 RESID 16 (S): C 176.197 176.197 175.848 0.349 RESID 16 (S): CA 62.681 62.681 60.748 1.933 RESID 16 (S): CB 62.681 62.681 63.175 -0.494 RESID 16 (S): H 8.825 8.825 8.809 0.016 RESID 17 (T): N 119.391 119.391 117.425 1.966 RESID 17 (T): HA 3.983 3.983 4.040 -0.057 RESID 17 (T): C 177.149 177.149 176.214 0.935 RESID 17 (T): CA 66.791 66.791 66.519 0.272 RESID 17 (T): CB 67.757 67.757 68.446 -0.689 RESID 17 (T): H 7.946 7.946 8.258 -0.312 RESID 18 (D): N 120.318 120.318 121.737 -1.419 RESID 18 (D): HA 4.370 4.370 4.467 -0.097 RESID 18 (D): C 177.168 177.168 177.744 -0.576 RESID 18 (D): CA 58.914 58.914 57.750 1.164 RESID 18 (D): CB 42.162 42.162 40.278 1.884 RESID 18 (D): H 7.995 7.995 7.957 0.038 RESID 19 (A): N 120.191 120.191 122.948 -2.757 RESID 19 (A): HA 4.048 4.048 4.052 -0.004 RESID 19 (A): C 179.549 179.549 179.062 0.487 RESID 19 (A): CA 55.413 55.413 55.283 0.130 RESID 19 (A): CB 17.313 17.313 18.647 -1.334 RESID 19 (A): H 7.085 7.085 7.545 -0.460 RESID 20 (V): N 120.613 120.613 118.356 2.257 RESID 20 (V): HA 3.611 3.611 3.714 -0.103 RESID 20 (V): C 178.153 178.153 177.317 0.836 RESID 20 (V): CA 66.767 66.767 65.263 1.504 RESID 20 (V): CB 31.868 31.868 31.747 0.121 RESID 20 (V): H 7.835 7.835 7.492 0.343 RESID 21 (A): N 121.767 121.767 122.770 -1.003 RESID 21 (A): HA 4.062 4.062 4.055 0.007 RESID 21 (A): C 179.298 179.298 179.275 0.023 RESID 21 (A): CA 55.244 55.244 55.203 0.041 RESID 21 (A): CB 17.789 17.789 18.505 -0.716 RESID 21 (A): H 7.804 7.804 7.943 -0.139 RESID 22 (L): N 117.555 117.555 119.119 -1.564 RESID 22 (L): HA 4.146 4.146 4.125 0.021 RESID 22 (L): C 177.914 177.914 178.597 -0.683 RESID 22 (L): CA 57.693 57.693 57.602 0.091 RESID 22 (L): CB 41.515 41.515 41.881 -0.366 RESID 22 (L): H 8.619 8.619 8.149 0.470 RESID 23 (K): N 120.335 120.335 119.531 0.804 RESID 23 (K): HA 3.919 3.919 4.020 -0.101 RESID 23 (K): C 177.731 177.731 179.350 -1.619 RESID 23 (K): CA 60.337 60.337 59.574 0.763 RESID 23 (K): CB 32.098 32.098 32.062 0.036 RESID 23 (K): H 8.230 8.230 7.829 0.401 RESID 24 (R): N 116.831 116.831 118.496 -1.665 RESID 24 (R): HA 3.959 3.959 4.038 -0.079 RESID 24 (R): C 178.616 178.616 178.532 0.084 RESID 24 (R): CA 59.957 59.957 59.337 0.620 RESID 24 (R): CB 29.563 29.563 30.162 -0.599 RESID 24 (R): H 7.927 7.927 7.797 0.130 RESID 25 (Y): N 120.960 120.960 121.154 -0.194 RESID 25 (Y): HA 4.210 4.210 4.218 -0.008 RESID 25 (Y): C 179.465 179.465 178.432 1.033 RESID 25 (Y): CA 61.845 61.845 61.606 0.239 RESID 25 (Y): CB 39.065 39.065 38.508 0.557 RESID 25 (Y): H 8.321 8.321 7.558 0.763 RESID 26 (V): N 120.405 120.405 119.245 1.160 RESID 26 (V): HA 3.774 3.774 3.701 0.073 RESID 26 (V): C 177.826 177.826 177.610 0.216 RESID 26 (V): CA 65.440 65.440 66.022 -0.582 RESID 26 (V): CB 31.557 31.557 31.650 -0.093 RESID 26 (V): H 8.803 8.803 8.039 0.764 RESID 27 (L): N 119.247 119.247 117.799 1.448 RESID 27 (L): HA 4.276 4.276 4.226 0.050 RESID 27 (L): C 176.753 176.753 176.396 0.357 RESID 27 (L): CA 55.675 55.675 55.266 0.409 RESID 27 (L): CB 41.593 41.593 42.581 -0.988 RESID 27 (L): H 7.898 7.898 7.506 0.392 RESID 28 (R): N 116.082 116.082 117.252 -1.170 RESID 28 (R): HA 4.114 4.114 3.933 0.181 RESID 28 (R): C 176.521 176.521 175.810 0.711 RESID 28 (R): CA 56.154 56.154 56.898 -0.744 RESID 28 (R): CB 27.471 27.471 27.041 0.430 RESID 28 (R): H 7.993 7.993 8.066 -0.073 RESID 29 (S): N 113.579 113.579 114.190 -0.611 RESID 29 (S): HA 4.305 4.305 4.544 -0.239 RESID 29 (S): C 175.368 175.368 175.070 0.298 RESID 29 (S): CA 59.699 59.699 57.499 2.200 RESID 29 (S): CB 63.908 63.908 63.332 0.576 RESID 29 (S): H 8.094 8.094 7.788 0.306 RESID 30 (G): N 109.920 109.920 110.083 -0.163 RESID 30 (G): C 174.115 174.115 174.199 -0.084 RESID 30 (G): CA 45.771 45.771 45.616 0.155 RESID 30 (G): H 8.577 8.577 8.300 0.277 RESID 31 (I): N 119.084 119.084 118.654 0.430 RESID 31 (I): HA 4.358 4.358 4.320 0.038 RESID 31 (I): C 174.392 174.392 174.957 -0.565 RESID 31 (I): CA 60.246 60.246 60.544 -0.298 RESID 31 (I): CB 39.579 39.579 39.991 -0.412 RESID 31 (I): H 7.387 7.387 7.612 -0.225 RESID 32 (S): N 120.582 120.582 122.237 -1.655 RESID 32 (S): HA 4.845 4.845 4.938 -0.093 RESID 32 (S): C 173.891 173.891 173.992 -0.101 RESID 32 (S): CA 57.603 57.603 57.576 0.027 RESID 32 (S): CB 63.849 63.849 63.907 -0.058 RESID 32 (S): H 8.339 8.339 8.462 -0.123 RESID 33 (I): N 116.629 116.629 120.059 -3.430 RESID 33 (I): HA 4.633 4.633 4.461 0.172 RESID 33 (I): C 174.195 174.195 173.754 0.441 RESID 33 (I): CA 59.112 59.112 59.734 -0.622 RESID 33 (I): CB 42.582 42.582 40.217 2.365 RESID 33 (I): H 7.873 7.873 8.101 -0.228 RESID 34 (N): N 118.342 118.342 120.527 -2.185 RESID 34 (N): HA 4.736 4.736 4.915 -0.179 RESID 34 (N): C 176.217 176.217 175.851 0.366 RESID 34 (N): CA 52.186 52.186 52.569 -0.383 RESID 34 (N): CB 36.499 36.499 38.703 -2.204 RESID 34 (N): H 8.839 8.839 8.260 0.579 RESID 35 (T): N 116.120 116.120 117.462 -1.342 RESID 35 (T): HA 3.559 3.559 3.997 -0.438 RESID 35 (T): C 177.347 177.347 175.973 1.374 RESID 35 (T): CA 64.686 64.686 65.194 -0.508 RESID 35 (T): CB 67.758 67.758 68.705 -0.947 RESID 35 (T): H 7.939 7.939 8.281 -0.342 RESID 36 (D): N 123.528 123.528 122.217 1.311 RESID 36 (D): HA 4.420 4.420 4.371 0.049 RESID 36 (D): C 177.752 177.752 177.235 0.517 RESID 36 (D): CA 57.074 57.074 56.850 0.224 RESID 36 (D): CB 39.898 39.898 40.173 -0.276 RESID 36 (D): H 7.980 7.980 8.881 -0.901 RESID 37 (N): N 115.690 115.690 116.283 -0.593 RESID 37 (N): HA 4.266 4.266 4.574 -0.308 RESID 37 (N): C 175.589 175.589 176.768 -1.179 RESID 37 (N): CA 52.560 52.560 54.578 -2.018 RESID 37 (N): CB 37.963 37.963 38.439 -0.476 RESID 37 (N): H 7.251 7.251 8.358 -1.107 RESID 38 (A): N 119.560 119.560 123.983 -4.423 RESID 38 (A): HA 4.080 4.080 4.010 0.070 RESID 38 (A): C 173.638 173.638 177.369 -3.731 RESID 38 (A): CA 52.220 52.220 54.061 -1.841 RESID 38 (A): CB 22.871 22.871 18.717 4.154 RESID 38 (A): H 7.142 7.142 7.778 -0.636 RESID 39 (D): N 115.003 115.003 119.472 -4.469 RESID 39 (D): HA 4.940 4.940 4.650 0.290 RESID 39 (D): C 177.163 177.163 177.035 0.128 RESID 39 (D): CA 52.171 52.171 54.923 -2.752 RESID 39 (D): CB 38.946 38.946 39.904 -0.958 RESID 39 (D): H 7.096 7.096 7.802 -0.706 RESID 40 (L): N 123.245 123.245 124.123 -0.878 RESID 40 (L): HA 4.071 4.071 4.368 -0.297 RESID 40 (L): C 175.865 175.865 177.932 -2.067 RESID 40 (L): CA 56.593 56.593 56.093 0.500 RESID 40 (L): CB 41.929 41.929 42.060 -0.131 RESID 40 (L): H 8.572 8.572 8.084 0.488 RESID 41 (N): N 112.723 112.723 114.297 -1.574 RESID 41 (N): HA 4.999 4.999 4.906 0.093 RESID 41 (N): C 173.846 173.846 175.506 -1.660 RESID 41 (N): CA 51.233 51.233 52.250 -1.017 RESID 41 (N): CB 37.395 37.395 39.227 -1.832 RESID 41 (N): H 8.004 8.004 7.922 0.082 RESID 42 (E): N 115.798 115.798 115.671 0.127 RESID 42 (E): HA 3.952 3.952 4.280 -0.328 RESID 42 (E): C 175.172 175.172 175.656 -0.484 RESID 42 (E): CA 57.351 57.351 57.492 -0.141 RESID 42 (E): CB 28.221 28.221 26.956 1.265 RESID 42 (E): H 7.642 7.642 8.650 -1.008 RESID 43 (D): N 117.453 117.453 118.385 -0.932 RESID 43 (D): HA 4.839 4.839 4.557 0.282 RESID 43 (D): C 178.129 178.129 177.654 0.475 RESID 43 (D): CA 52.638 52.638 54.309 -1.671 RESID 43 (D): CB 41.214 41.214 41.169 0.045 RESID 43 (D): H 8.473 8.473 8.566 -0.093 RESID 44 (G): N 112.490 112.490 107.271 5.219 RESID 44 (G): C 173.717 173.717 173.768 -0.051 RESID 44 (G): CA 45.317 45.317 44.892 0.425 RESID 44 (G): H 10.139 10.139 8.383 1.756 RESID 45 (R): N 118.154 118.154 117.850 0.304 RESID 45 (R): HA 4.788 4.788 4.693 0.095 RESID 45 (R): C 175.602 175.602 173.829 1.773 RESID 45 (R): CA 53.832 53.832 54.052 -0.220 RESID 45 (R): CB 33.664 33.664 32.643 1.021 RESID 45 (R): H 7.994 7.994 8.508 -0.514 RESID 46 (V): N 126.392 126.392 122.091 4.301 RESID 46 (V): HA 4.790 4.790 4.535 0.255 RESID 46 (V): C 174.644 174.644 175.641 -0.997 RESID 46 (V): CA 61.729 61.729 61.540 0.189 RESID 46 (V): CB 31.666 31.666 29.895 1.771 RESID 46 (V): H 9.115 9.115 8.539 0.576 RESID 47 (N): N 126.737 126.737 127.574 -0.837 RESID 47 (N): HA 4.875 4.875 4.959 -0.084 RESID 47 (N): C 176.467 176.467 175.868 0.599 RESID 47 (N): CA 52.040 52.040 51.659 0.381 RESID 47 (N): CB 39.187 39.187 39.529 -0.342 RESID 47 (N): H 10.077 10.077 9.344 0.733 RESID 48 (S): N 113.409 113.409 114.389 -0.980 RESID 48 (S): HA 4.086 4.086 4.199 -0.113 RESID 48 (S): C 176.671 176.671 176.119 0.552 RESID 48 (S): CA 62.375 62.375 61.441 0.934 RESID 48 (S): CB 62.375 62.375 62.798 -0.423 RESID 48 (S): H 8.936 8.936 8.734 0.202 RESID 49 (T): N 121.885 121.885 118.135 3.750 RESID 49 (T): HA 4.112 4.112 3.863 0.249 RESID 49 (T): C 177.320 177.320 176.506 0.814 RESID 49 (T): CA 66.713 66.713 67.242 -0.529 RESID 49 (T): CB 67.787 67.787 68.469 -0.682 RESID 49 (T): H 8.124 8.124 7.594 0.530 RESID 50 (D): N 120.401 120.401 121.752 -1.351 RESID 50 (D): HA 4.370 4.370 4.257 0.113 RESID 50 (D): C 177.033 177.033 178.083 -1.050 RESID 50 (D): CA 58.820 58.820 57.616 1.204 RESID 50 (D): CB 41.708 41.708 40.504 1.204 RESID 50 (D): H 7.560 7.560 7.771 -0.211 RESID 51 (L): N 118.174 118.174 121.030 -2.856 RESID 51 (L): HA 4.188 4.188 4.042 0.146 RESID 51 (L): C 177.441 177.441 178.828 -1.387 RESID 51 (L): CA 58.137 58.137 57.616 0.521 RESID 51 (L): CB 41.847 41.847 40.989 0.858 RESID 51 (L): H 7.134 7.134 7.610 -0.476 RESID 52 (G): N 105.596 105.596 106.521 -0.925 RESID 52 (G): C 176.764 176.764 176.190 0.574 RESID 52 (G): CA 47.642 47.642 47.094 0.548 RESID 52 (G): H 8.034 8.034 7.908 0.126 RESID 53 (I): N 122.043 122.043 122.407 -0.364 RESID 53 (I): HA 3.449 3.449 3.747 -0.298 RESID 53 (I): C 177.112 177.112 177.504 -0.392 RESID 53 (I): CA 65.388 65.388 64.403 0.986 RESID 53 (I): CB 38.258 38.258 38.038 0.219 RESID 53 (I): H 7.611 7.611 7.488 0.123 RESID 54 (L): N 120.787 120.787 121.911 -1.124 RESID 54 (L): HA 3.941 3.941 4.099 -0.158 RESID 54 (L): C 175.340 175.340 178.200 -2.860 RESID 54 (L): CA 58.195 58.195 58.543 -0.348 RESID 54 (L): CB 41.221 41.221 42.009 -0.788 RESID 54 (L): H 8.323 8.323 8.392 -0.069 RESID 55 (K): N 116.833 116.833 119.795 -2.962 RESID 55 (K): HA 3.884 3.884 3.959 -0.075 RESID 55 (K): C 179.067 179.067 179.097 -0.030 RESID 55 (K): CA 60.651 60.651 60.261 0.390 RESID 55 (K): CB 32.009 32.009 32.319 -0.310 RESID 55 (K): H 8.356 8.356 8.060 0.296 RESID 56 (R): N 117.092 117.092 118.593 -1.501 RESID 56 (R): HA 3.916 3.916 4.307 -0.391 RESID 56 (R): C 178.223 178.223 178.803 -0.580 RESID 56 (R): CA 60.351 60.351 59.295 1.056 RESID 56 (R): CB 30.780 30.780 30.223 0.557 RESID 56 (R): H 7.543 7.543 7.584 -0.041 RESID 57 (Y): N 122.187 122.187 122.171 0.016 RESID 57 (Y): HA 4.392 4.392 4.605 -0.213 RESID 57 (Y): C 180.009 180.009 178.659 1.350 RESID 57 (Y): CA 61.579 61.579 61.016 0.563 RESID 57 (Y): CB 38.836 38.836 38.479 0.357 RESID 57 (Y): H 8.592 8.592 7.833 0.759 RESID 58 (I): N 122.825 122.825 117.659 5.166 RESID 58 (I): HA 3.680 3.680 3.736 -0.056 RESID 58 (I): C 178.186 178.186 177.020 1.166 RESID 58 (I): CA 64.768 64.768 64.045 0.723 RESID 58 (I): CB 37.720 37.720 38.166 -0.446 RESID 58 (I): H 8.779 8.779 8.176 0.603 RESID 59 (L): N 118.552 118.552 118.724 -0.172 RESID 59 (L): HA 4.223 4.223 4.324 -0.101 RESID 59 (L): C 175.937 175.937 175.809 0.128 RESID 59 (L): CA 55.512 55.512 54.430 1.082 RESID 59 (L): CB 42.426 42.426 41.773 0.653 RESID 59 (L): H 7.539 7.539 7.517 0.022 RESID 60 (K): N 113.650 113.650 117.038 -3.388 RESID 60 (K): HA 3.995 3.995 3.829 0.166 RESID 60 (K): C 176.535 176.535 176.028 0.507 RESID 60 (K): CA 57.291 57.291 57.825 -0.534 RESID 60 (K): CB 28.271 28.271 29.841 -1.570 RESID 60 (K): H 7.815 7.815 7.485 0.330 RESID 61 (E): N 117.535 117.535 116.670 0.865 RESID 61 (E): HA 4.144 4.144 4.288 -0.144 RESID 61 (E): C 176.992 176.992 176.517 0.475 RESID 61 (E): CA 57.689 57.689 58.162 -0.473 RESID 61 (E): CB 30.692 30.692 31.226 -0.534 RESID 61 (E): H 8.438 8.438 8.332 0.106 RESID 62 (I): N 112.102 112.102 116.314 -4.212 RESID 62 (I): HA 4.383 4.383 4.524 -0.141 RESID 62 (I): C 175.425 175.425 174.711 0.714 RESID 62 (I): CA 59.926 59.926 60.273 -0.347 RESID 62 (I): CB 41.748 41.748 39.916 1.832 RESID 62 (I): H 6.867 6.867 7.324 -0.457 RESID 63 (D): N 119.719 119.719 123.012 -3.293 RESID 63 (D): HA 4.674 4.674 4.949 -0.275 RESID 63 (D): C 176.202 176.202 176.247 -0.045 RESID 63 (D): CA 54.818 54.818 53.663 1.155 RESID 63 (D): CB 42.217 42.217 41.243 0.974 RESID 63 (D): H 8.561 8.561 8.851 -0.290 RESID 64 (T): N 113.289 113.289 116.796 -3.507 RESID 64 (T): HA 4.712 4.712 4.572 0.140 RESID 64 (T): C 170.854 170.854 173.186 -2.332 RESID 64 (T): CA 61.269 61.269 62.003 -0.734 RESID 64 (T): CB 71.993 71.993 69.332 2.661 RESID 64 (T): H 7.410 7.410 7.653 -0.243 RESID 65 (L): N 121.012 121.012 126.320 -5.308 RESID 65 (L): HA 4.229 4.229 4.669 -0.440 RESID 65 (L): C 174.763 174.763 174.894 -0.131 RESID 65 (L): CA 51.635 51.635 51.981 -0.346 RESID 65 (L): CB 44.520 44.520 43.178 1.342 RESID 65 (L): H 7.877 7.877 8.361 -0.484 RESID 66 (P): HA 3.992 3.992 4.049 -0.057 RESID 66 (P): C 174.419 174.419 174.923 -0.504 RESID 66 (P): CA 62.310 62.310 62.363 -0.053 RESID 66 (P): CB 35.226 35.226 32.313 2.913 RESID 67 (Y): N 122.616 122.616 120.500 2.116 RESID 67 (Y): HA 4.656 4.656 4.318 0.338 RESID 67 (Y): C 174.446 174.446 175.943 -1.497 RESID 67 (Y): CA 58.011 58.011 59.352 -1.341 RESID 67 (Y): CB 41.081 41.081 39.889 1.192 RESID 67 (Y): H 8.662 8.662 8.129 0.533 RESID 68 (K): N 126.223 126.223 123.178 3.045 RESID 68 (K): HA 4.268 4.268 4.309 -0.041 RESID 68 (K): C 174.748 174.748 173.933 0.815 RESID 68 (K): CA 55.603 55.603 55.469 0.134 RESID 68 (K): CB 32.770 32.770 32.802 -0.032 RESID 68 (K): H 8.112 8.112 7.678 0.434 N HA C CA CB H RESID 3 (K): 1.147 -0.106 -0.561 0.349 1.362 -0.115 RESID 4 (L): 1.970 0.012 -0.983 -0.515 -3.923 -0.220 RESID 5 (Y): -2.824 -0.561 -1.060 1.954 2.496 -1.101 RESID 6 (G): -5.685 ----- -1.446 0.720 ----- 0.531 RESID 7 (D): -6.343 0.243 0.045 -1.746 -0.619 0.107 RESID 8 (V): 1.154 -0.172 -1.117 -0.688 -0.292 -0.462 RESID 9 (N): -0.847 0.429 -0.572 -2.213 -0.570 -0.065 RESID 10 (D): -3.284 -0.104 -0.374 1.114 0.702 -0.695 RESID 11 (D): 2.479 0.166 0.975 -0.827 -1.003 -0.076 RESID 12 (G): 4.652 ----- -0.538 0.401 ----- 1.659 RESID 13 (K): -0.559 0.079 1.319 -1.282 0.844 -0.304 RESID 14 (V): 4.543 0.439 -0.212 0.698 1.079 0.677 RESID 15 (N): -0.109 -0.095 -0.007 0.599 -2.709 0.880 RESID 16 (S): -2.824 -0.148 0.349 1.933 -0.494 0.016 RESID 17 (T): 1.966 -0.057 0.935 0.272 -0.689 -0.312 RESID 18 (D): -1.419 -0.097 -0.576 1.164 1.884 0.038 RESID 19 (A): -2.757 -0.004 0.487 0.130 -1.334 -0.460 RESID 20 (V): 2.257 -0.103 0.836 1.504 0.121 0.343 RESID 21 (A): -1.003 0.007 0.023 0.041 -0.716 -0.139 RESID 22 (L): -1.564 0.021 -0.683 0.091 -0.366 0.470 RESID 23 (K): 0.804 -0.101 -1.619 0.763 0.036 0.401 RESID 24 (R): -1.665 -0.079 0.084 0.620 -0.599 0.130 RESID 25 (Y): -0.194 -0.008 1.033 0.239 0.557 0.763 RESID 26 (V): 1.160 0.073 0.216 -0.582 -0.093 0.764 RESID 27 (L): 1.448 0.050 0.357 0.409 -0.988 0.392 RESID 28 (R): -1.170 0.181 0.711 -0.744 0.430 -0.073 RESID 29 (S): -0.611 -0.239 0.298 2.200 0.576 0.306 RESID 30 (G): -0.163 ----- -0.084 0.155 ----- 0.277 RESID 31 (I): 0.430 0.038 -0.565 -0.298 -0.412 -0.225 RESID 32 (S): -1.655 -0.093 -0.101 0.027 -0.058 -0.123 RESID 33 (I): -3.430 0.172 0.441 -0.622 2.365 -0.228 RESID 34 (N): -2.185 -0.179 0.366 -0.383 -2.204 0.579 RESID 35 (T): -1.342 -0.438 1.374 -0.508 -0.947 -0.342 RESID 36 (D): 1.311 0.049 0.517 0.224 -0.276 -0.901 RESID 37 (N): -0.593 -0.308 -1.179 -2.018 -0.476 -1.107 RESID 38 (A): -4.423 0.070 -3.731 -1.841 4.154 -0.636 RESID 39 (D): -4.469 0.290 0.128 -2.752 -0.958 -0.706 RESID 40 (L): -0.878 -0.297 -2.067 0.500 -0.131 0.488 RESID 41 (N): -1.574 0.093 -1.660 -1.017 -1.832 0.082 RESID 42 (E): 0.127 -0.328 -0.484 -0.141 1.265 -1.008 RESID 43 (D): -0.932 0.282 0.475 -1.671 0.045 -0.093 RESID 44 (G): 5.219 ----- -0.051 0.425 ----- 1.756 RESID 45 (R): 0.304 0.095 1.773 -0.220 1.021 -0.514 RESID 46 (V): 4.301 0.255 -0.997 0.189 1.771 0.576 RESID 47 (N): -0.837 -0.084 0.599 0.381 -0.342 0.733 RESID 48 (S): -0.980 -0.113 0.552 0.934 -0.423 0.202 RESID 49 (T): 3.750 0.249 0.814 -0.529 -0.682 0.530 RESID 50 (D): -1.351 0.113 -1.050 1.204 1.204 -0.211 RESID 51 (L): -2.856 0.146 -1.387 0.521 0.858 -0.476 RESID 52 (G): -0.925 ----- 0.574 0.548 ----- 0.126 RESID 53 (I): -0.364 -0.298 -0.392 0.986 0.219 0.123 RESID 54 (L): -1.124 -0.158 -2.860 -0.348 -0.788 -0.069 RESID 55 (K): -2.962 -0.075 -0.030 0.390 -0.310 0.296 RESID 56 (R): -1.501 -0.391 -0.580 1.056 0.557 -0.041 RESID 57 (Y): 0.016 -0.213 1.350 0.563 0.357 0.759 RESID 58 (I): 5.166 -0.056 1.166 0.723 -0.446 0.603 RESID 59 (L): -0.172 -0.101 0.128 1.082 0.653 0.022 RESID 60 (K): -3.388 0.166 0.507 -0.534 -1.570 0.330 RESID 61 (E): 0.865 -0.144 0.475 -0.473 -0.534 0.106 RESID 62 (I): -4.212 -0.141 0.714 -0.347 1.832 -0.457 RESID 63 (D): -3.293 -0.275 -0.045 1.155 0.974 -0.290 RESID 64 (T): -3.507 0.140 -2.332 -0.734 2.661 -0.243 RESID 65 (L): -5.308 -0.440 -0.131 -0.346 1.342 -0.484 RESID 66 (P): ----- -0.057 -0.504 -0.053 2.913 ----- RESID 67 (Y): 2.116 0.338 -1.497 -1.341 1.192 0.533 RESID 68 (K): 3.045 -0.041 0.815 0.134 -0.032 0.434 DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 66 Average Difference: 0.523 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 72 Average Difference: -0.003 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 67 Average Difference: 0.152 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 67 Average Difference: -0.038 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 62 Average Difference: -0.126 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 66 Average Difference: -0.060 +/- 0.559 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.568 1.132 RESID 2 (T): HA 4.313 4.313 4.467 -0.154 RESID 2 (T): C 173.968 173.968 174.161 -0.193 RESID 2 (T): CA 62.326 62.326 61.611 0.715 RESID 2 (T): CB 70.154 70.154 69.710 0.444 RESID 2 (T): H 8.657 8.657 8.406 0.251 RESID 3 (K): N 125.500 125.500 123.668 1.832 RESID 3 (K): HA 4.065 4.065 4.492 -0.427 RESID 3 (K): C 174.926 174.926 175.348 -0.422 RESID 3 (K): CA 56.839 56.839 55.593 1.246 RESID 3 (K): CB 32.777 32.777 31.520 1.257 RESID 3 (K): H 8.318 8.318 8.423 -0.105 RESID 4 (L): N 127.473 127.473 123.743 3.730 RESID 4 (L): HA 4.483 4.483 4.309 0.174 RESID 4 (L): C 174.734 174.734 176.062 -1.328 RESID 4 (L): CA 53.259 53.259 53.414 -0.155 RESID 4 (L): CB 40.929 40.929 45.378 -4.449 RESID 4 (L): H 7.726 7.726 7.575 0.151 RESID 5 (Y): N 123.074 123.074 123.174 -0.100 RESID 5 (Y): HA 3.623 3.623 4.421 -0.798 RESID 5 (Y): C 175.406 175.406 176.910 -1.504 RESID 5 (Y): CA 61.812 61.812 58.392 3.420 RESID 5 (Y): CB 39.110 39.110 36.583 2.527 RESID 5 (Y): H 7.816 7.816 8.330 -0.514 RESID 6 (G): N 108.614 108.614 114.790 -6.176 RESID 6 (G): C 172.585 172.585 173.802 -1.217 RESID 6 (G): CA 45.387 45.387 44.969 0.418 RESID 6 (G): H 8.915 8.915 8.458 0.457 RESID 7 (D): N 118.023 118.023 124.099 -6.076 RESID 7 (D): HA 4.984 4.984 4.729 0.255 RESID 7 (D): C 177.806 177.806 177.607 0.199 RESID 7 (D): CA 52.192 52.192 53.789 -1.597 RESID 7 (D): CB 39.150 39.150 39.733 -0.583 RESID 7 (D): H 7.976 7.976 7.703 0.273 RESID 8 (V): N 120.293 120.293 119.615 0.678 RESID 8 (V): HA 3.983 3.983 4.080 -0.097 RESID 8 (V): C 175.717 175.717 176.816 -1.099 RESID 8 (V): CA 63.446 63.446 63.718 -0.272 RESID 8 (V): CB 31.271 31.271 31.562 -0.291 RESID 8 (V): H 8.156 8.156 8.488 -0.332 RESID 9 (N): N 115.226 115.226 116.497 -1.271 RESID 9 (N): HA 4.989 4.989 4.575 0.414 RESID 9 (N): C 174.626 174.626 174.895 -0.269 RESID 9 (N): CA 50.950 50.950 52.836 -1.886 RESID 9 (N): CB 37.701 37.701 38.399 -0.698 RESID 9 (N): H 8.008 8.008 8.224 -0.216 RESID 10 (D): N 115.600 115.600 116.783 -1.183 RESID 10 (D): HA 4.436 4.436 4.594 -0.158 RESID 10 (D): C 175.125 175.125 174.918 0.207 RESID 10 (D): CA 56.235 56.235 55.468 0.767 RESID 10 (D): CB 40.200 40.200 38.973 1.227 RESID 10 (D): H 7.374 7.374 7.985 -0.611 RESID 11 (D): N 118.402 118.402 115.791 2.611 RESID 11 (D): HA 4.817 4.817 4.628 0.189 RESID 11 (D): C 178.299 178.299 177.256 1.043 RESID 11 (D): CA 52.821 52.821 53.629 -0.808 RESID 11 (D): CB 41.114 41.114 42.137 -1.023 RESID 11 (D): H 8.801 8.801 9.009 -0.208 RESID 12 (G): N 112.353 112.353 107.829 4.524 RESID 12 (G): C 173.284 173.284 173.738 -0.454 RESID 12 (G): CA 45.624 45.624 44.985 0.639 RESID 12 (G): H 10.293 10.293 8.256 2.037 RESID 13 (K): N 118.118 118.118 119.377 -1.259 RESID 13 (K): HA 4.659 4.659 4.545 0.114 RESID 13 (K): C 175.595 175.595 174.417 1.178 RESID 13 (K): CA 53.758 53.758 55.883 -2.125 RESID 13 (K): CB 36.339 36.339 35.146 1.193 RESID 13 (K): H 7.848 7.848 8.212 -0.364 RESID 14 (V): N 126.591 126.591 125.459 1.132 RESID 14 (V): HA 4.755 4.755 4.570 0.185 RESID 14 (V): C 175.052 175.052 175.563 -0.511 RESID 14 (V): CA 62.070 62.070 61.749 0.321 RESID 14 (V): CB 31.455 31.455 30.356 1.099 RESID 14 (V): H 9.109 9.109 8.530 0.579 RESID 15 (N): N 126.287 126.287 125.597 0.690 RESID 15 (N): HA 4.815 4.815 4.988 -0.173 RESID 15 (N): C 176.340 176.340 176.056 0.284 RESID 15 (N): CA 52.275 52.275 51.555 0.720 RESID 15 (N): CB 39.220 39.220 39.998 -0.778 RESID 15 (N): H 10.071 10.071 9.150 0.921 RESID 16 (S): N 113.168 113.168 113.396 -0.228 RESID 16 (S): HA 4.047 4.047 4.209 -0.162 RESID 16 (S): C 176.197 176.197 176.064 0.133 RESID 16 (S): CA 62.681 62.681 61.510 1.171 RESID 16 (S): CB 62.681 62.681 63.012 -0.331 RESID 16 (S): H 8.825 8.825 8.722 0.103 RESID 17 (T): N 119.391 119.391 117.641 1.750 RESID 17 (T): HA 3.983 3.983 4.018 -0.035 RESID 17 (T): C 177.149 177.149 176.023 1.126 RESID 17 (T): CA 66.791 66.791 66.657 0.134 RESID 17 (T): CB 67.757 67.757 68.335 -0.578 RESID 17 (T): H 7.946 7.946 8.113 -0.167 RESID 18 (D): N 120.318 120.318 121.201 -0.883 RESID 18 (D): HA 4.370 4.370 4.512 -0.142 RESID 18 (D): C 177.168 177.168 177.736 -0.568 RESID 18 (D): CA 58.914 58.914 57.386 1.528 RESID 18 (D): CB 42.162 42.162 40.642 1.520 RESID 18 (D): H 7.995 7.995 7.874 0.121 RESID 19 (A): N 120.191 120.191 122.988 -2.797 RESID 19 (A): HA 4.048 4.048 4.133 -0.085 RESID 19 (A): C 179.549 179.549 179.257 0.292 RESID 19 (A): CA 55.413 55.413 55.092 0.321 RESID 19 (A): CB 17.313 17.313 18.571 -1.258 RESID 19 (A): H 7.085 7.085 7.550 -0.465 RESID 20 (V): N 120.613 120.613 118.666 1.947 RESID 20 (V): HA 3.611 3.611 3.814 -0.203 RESID 20 (V): C 178.153 178.153 177.401 0.752 RESID 20 (V): CA 66.767 66.767 64.864 1.903 RESID 20 (V): CB 31.868 31.868 31.296 0.572 RESID 20 (V): H 7.835 7.835 7.604 0.231 RESID 21 (A): N 121.767 121.767 123.200 -1.433 RESID 21 (A): HA 4.062 4.062 4.112 -0.050 RESID 21 (A): C 179.298 179.298 179.598 -0.300 RESID 21 (A): CA 55.244 55.244 55.275 -0.031 RESID 21 (A): CB 17.789 17.789 18.265 -0.476 RESID 21 (A): H 7.804 7.804 7.916 -0.112 RESID 22 (L): N 117.555 117.555 119.061 -1.506 RESID 22 (L): HA 4.146 4.146 4.135 0.011 RESID 22 (L): C 177.914 177.914 178.461 -0.547 RESID 22 (L): CA 57.693 57.693 57.318 0.375 RESID 22 (L): CB 41.515 41.515 41.852 -0.337 RESID 22 (L): H 8.619 8.619 7.814 0.805 RESID 23 (K): N 120.335 120.335 119.530 0.805 RESID 23 (K): HA 3.919 3.919 4.021 -0.102 RESID 23 (K): C 177.731 177.731 179.017 -1.286 RESID 23 (K): CA 60.337 60.337 59.540 0.797 RESID 23 (K): CB 32.098 32.098 32.209 -0.111 RESID 23 (K): H 8.230 8.230 7.542 0.688 RESID 24 (R): N 116.831 116.831 118.744 -1.913 RESID 24 (R): HA 3.959 3.959 4.058 -0.099 RESID 24 (R): C 178.616 178.616 178.586 0.030 RESID 24 (R): CA 59.957 59.957 59.516 0.441 RESID 24 (R): CB 29.563 29.563 30.121 -0.558 RESID 24 (R): H 7.927 7.927 7.724 0.203 RESID 25 (Y): N 120.960 120.960 120.695 0.265 RESID 25 (Y): HA 4.210 4.210 4.292 -0.082 RESID 25 (Y): C 179.465 179.465 178.273 1.192 RESID 25 (Y): CA 61.845 61.845 60.750 1.095 RESID 25 (Y): CB 39.065 39.065 38.411 0.654 RESID 25 (Y): H 8.321 8.321 7.681 0.640 RESID 26 (V): N 120.405 120.405 118.654 1.751 RESID 26 (V): HA 3.774 3.774 3.637 0.137 RESID 26 (V): C 177.826 177.826 177.032 0.794 RESID 26 (V): CA 65.440 65.440 65.820 -0.380 RESID 26 (V): CB 31.557 31.557 31.621 -0.064 RESID 26 (V): H 8.803 8.803 7.836 0.967 RESID 27 (L): N 119.247 119.247 117.777 1.470 RESID 27 (L): HA 4.276 4.276 4.281 -0.005 RESID 27 (L): C 176.753 176.753 176.182 0.571 RESID 27 (L): CA 55.675 55.675 54.222 1.453 RESID 27 (L): CB 41.593 41.593 41.611 -0.019 RESID 27 (L): H 7.898 7.898 7.345 0.553 RESID 28 (R): N 116.082 116.082 117.622 -1.540 RESID 28 (R): HA 4.114 4.114 3.857 0.257 RESID 28 (R): C 176.521 176.521 176.301 0.220 RESID 28 (R): CA 56.154 56.154 57.120 -0.966 RESID 28 (R): CB 27.471 27.471 26.642 0.829 RESID 28 (R): H 7.993 7.993 8.039 -0.046 RESID 29 (S): N 113.579 113.579 115.208 -1.629 RESID 29 (S): HA 4.305 4.305 4.390 -0.085 RESID 29 (S): C 175.368 175.368 175.837 -0.469 RESID 29 (S): CA 59.699 59.699 60.413 -0.714 RESID 29 (S): CB 63.908 63.908 63.812 0.097 RESID 29 (S): H 8.094 8.094 8.060 0.034 RESID 30 (G): N 109.920 109.920 108.935 0.985 RESID 30 (G): C 174.115 174.115 173.867 0.248 RESID 30 (G): CA 45.771 45.771 44.856 0.915 RESID 30 (G): H 8.577 8.577 8.524 0.053 RESID 31 (I): N 119.084 119.084 119.383 -0.299 RESID 31 (I): HA 4.358 4.358 4.337 0.021 RESID 31 (I): C 174.392 174.392 175.031 -0.639 RESID 31 (I): CA 60.246 60.246 60.252 -0.006 RESID 31 (I): CB 39.579 39.579 39.462 0.116 RESID 31 (I): H 7.387 7.387 7.854 -0.467 RESID 32 (S): N 120.582 120.582 122.015 -1.433 RESID 32 (S): HA 4.845 4.845 4.718 0.127 RESID 32 (S): C 173.891 173.891 173.635 0.256 RESID 32 (S): CA 57.603 57.603 57.678 -0.075 RESID 32 (S): CB 63.849 63.849 63.600 0.249 RESID 32 (S): H 8.339 8.339 8.420 -0.081 RESID 33 (I): N 116.629 116.629 120.398 -3.769 RESID 33 (I): HA 4.633 4.633 4.506 0.127 RESID 33 (I): C 174.195 174.195 173.925 0.270 RESID 33 (I): CA 59.112 59.112 59.019 0.093 RESID 33 (I): CB 42.582 42.582 40.372 2.210 RESID 33 (I): H 7.873 7.873 7.880 -0.007 RESID 34 (N): N 118.342 118.342 119.566 -1.224 RESID 34 (N): HA 4.736 4.736 4.968 -0.232 RESID 34 (N): C 176.217 176.217 175.836 0.381 RESID 34 (N): CA 52.186 52.186 52.557 -0.371 RESID 34 (N): CB 36.499 36.499 39.158 -2.659 RESID 34 (N): H 8.839 8.839 8.201 0.638 RESID 35 (T): N 116.120 116.120 117.630 -1.510 RESID 35 (T): HA 3.559 3.559 4.135 -0.576 RESID 35 (T): C 177.347 177.347 176.109 1.238 RESID 35 (T): CA 64.686 64.686 65.843 -1.157 RESID 35 (T): CB 67.758 67.758 69.053 -1.295 RESID 35 (T): H 7.939 7.939 8.444 -0.505 RESID 36 (D): N 123.528 123.528 121.577 1.951 RESID 36 (D): HA 4.420 4.420 4.369 0.051 RESID 36 (D): C 177.752 177.752 178.028 -0.276 RESID 36 (D): CA 57.074 57.074 57.804 -0.730 RESID 36 (D): CB 39.898 39.898 40.596 -0.698 RESID 36 (D): H 7.980 7.980 8.778 -0.798 RESID 37 (N): N 115.690 115.690 117.535 -1.845 RESID 37 (N): HA 4.266 4.266 4.649 -0.383 RESID 37 (N): C 175.589 175.589 177.495 -1.906 RESID 37 (N): CA 52.560 52.560 55.438 -2.878 RESID 37 (N): CB 37.963 37.963 38.030 -0.067 RESID 37 (N): H 7.251 7.251 8.361 -1.110 RESID 38 (A): N 119.560 119.560 122.701 -3.141 RESID 38 (A): HA 4.080 4.080 4.068 0.012 RESID 38 (A): C 173.638 173.638 177.416 -3.778 RESID 38 (A): CA 52.220 52.220 54.080 -1.860 RESID 38 (A): CB 22.871 22.871 18.807 4.064 RESID 38 (A): H 7.142 7.142 8.108 -0.966 RESID 39 (D): N 115.003 115.003 119.758 -4.755 RESID 39 (D): HA 4.940 4.940 4.754 0.186 RESID 39 (D): C 177.163 177.163 177.067 0.096 RESID 39 (D): CA 52.171 52.171 54.912 -2.741 RESID 39 (D): CB 38.946 38.946 39.989 -1.043 RESID 39 (D): H 7.096 7.096 7.935 -0.839 RESID 40 (L): N 123.245 123.245 124.112 -0.867 RESID 40 (L): HA 4.071 4.071 4.247 -0.176 RESID 40 (L): C 175.865 175.865 177.568 -1.703 RESID 40 (L): CA 56.593 56.593 55.937 0.656 RESID 40 (L): CB 41.929 41.929 42.169 -0.240 RESID 40 (L): H 8.572 8.572 7.969 0.603 RESID 41 (N): N 112.723 112.723 113.387 -0.664 RESID 41 (N): HA 4.999 4.999 4.922 0.077 RESID 41 (N): C 173.846 173.846 175.210 -1.364 RESID 41 (N): CA 51.233 51.233 51.984 -0.751 RESID 41 (N): CB 37.395 37.395 38.946 -1.551 RESID 41 (N): H 8.004 8.004 7.818 0.186 RESID 42 (E): N 115.798 115.798 116.042 -0.244 RESID 42 (E): HA 3.952 3.952 4.281 -0.329 RESID 42 (E): C 175.172 175.172 175.798 -0.626 RESID 42 (E): CA 57.351 57.351 57.654 -0.303 RESID 42 (E): CB 28.221 28.221 26.706 1.515 RESID 42 (E): H 7.642 7.642 8.396 -0.754 RESID 43 (D): N 117.453 117.453 117.151 0.302 RESID 43 (D): HA 4.839 4.839 4.520 0.319 RESID 43 (D): C 178.129 178.129 177.435 0.694 RESID 43 (D): CA 52.638 52.638 53.914 -1.276 RESID 43 (D): CB 41.214 41.214 41.131 0.083 RESID 43 (D): H 8.473 8.473 8.560 -0.087 RESID 44 (G): N 112.490 112.490 107.726 4.764 RESID 44 (G): C 173.717 173.717 173.641 0.076 RESID 44 (G): CA 45.317 45.317 45.114 0.203 RESID 44 (G): H 10.139 10.139 8.546 1.593 RESID 45 (R): N 118.154 118.154 117.229 0.925 RESID 45 (R): HA 4.788 4.788 4.539 0.249 RESID 45 (R): C 175.602 175.602 174.168 1.434 RESID 45 (R): CA 53.832 53.832 54.435 -0.603 RESID 45 (R): CB 33.664 33.664 32.690 0.974 RESID 45 (R): H 7.994 7.994 9.008 -1.014 RESID 46 (V): N 126.392 126.392 124.137 2.255 RESID 46 (V): HA 4.790 4.790 4.341 0.449 RESID 46 (V): C 174.644 174.644 175.264 -0.620 RESID 46 (V): CA 61.729 61.729 62.416 -0.687 RESID 46 (V): CB 31.666 31.666 31.620 0.046 RESID 46 (V): H 9.115 9.115 8.651 0.464 RESID 47 (N): N 126.737 126.737 125.946 0.791 RESID 47 (N): HA 4.875 4.875 5.021 -0.146 RESID 47 (N): C 176.467 176.467 176.105 0.362 RESID 47 (N): CA 52.040 52.040 51.847 0.193 RESID 47 (N): CB 39.187 39.187 39.877 -0.690 RESID 47 (N): H 10.077 10.077 7.684 2.393 RESID 48 (S): N 113.409 113.409 114.671 -1.262 RESID 48 (S): HA 4.086 4.086 4.157 -0.071 RESID 48 (S): C 176.671 176.671 176.415 0.256 RESID 48 (S): CA 62.375 62.375 61.990 0.385 RESID 48 (S): CB 62.375 62.375 62.462 -0.087 RESID 48 (S): H 8.936 8.936 8.775 0.161 RESID 49 (T): N 121.885 121.885 118.576 3.309 RESID 49 (T): HA 4.112 4.112 4.000 0.112 RESID 49 (T): C 177.320 177.320 176.303 1.017 RESID 49 (T): CA 66.713 66.713 66.600 0.113 RESID 49 (T): CB 67.787 67.787 68.509 -0.722 RESID 49 (T): H 8.124 8.124 7.772 0.352 RESID 50 (D): N 120.401 120.401 122.486 -2.085 RESID 50 (D): HA 4.370 4.370 4.392 -0.022 RESID 50 (D): C 177.033 177.033 178.319 -1.286 RESID 50 (D): CA 58.820 58.820 57.178 1.642 RESID 50 (D): CB 41.708 41.708 40.133 1.575 RESID 50 (D): H 7.560 7.560 7.720 -0.160 RESID 51 (L): N 118.174 118.174 120.906 -2.732 RESID 51 (L): HA 4.188 4.188 3.974 0.214 RESID 51 (L): C 177.441 177.441 178.402 -0.961 RESID 51 (L): CA 58.137 58.137 58.195 -0.058 RESID 51 (L): CB 41.847 41.847 41.750 0.097 RESID 51 (L): H 7.134 7.134 7.649 -0.515 RESID 52 (G): N 105.596 105.596 106.549 -0.953 RESID 52 (G): C 176.764 176.764 176.006 0.758 RESID 52 (G): CA 47.642 47.642 47.086 0.556 RESID 52 (G): H 8.034 8.034 7.927 0.107 RESID 53 (I): N 122.043 122.043 122.011 0.032 RESID 53 (I): HA 3.449 3.449 3.776 -0.327 RESID 53 (I): C 177.112 177.112 177.430 -0.318 RESID 53 (I): CA 65.388 65.388 64.071 1.317 RESID 53 (I): CB 38.258 38.258 37.887 0.371 RESID 53 (I): H 7.611 7.611 7.557 0.054 RESID 54 (L): N 120.787 120.787 121.848 -1.061 RESID 54 (L): HA 3.941 3.941 4.065 -0.124 RESID 54 (L): C 175.340 175.340 178.651 -3.311 RESID 54 (L): CA 58.195 58.195 58.242 -0.047 RESID 54 (L): CB 41.221 41.221 41.044 0.178 RESID 54 (L): H 8.323 8.323 8.228 0.095 RESID 55 (K): N 116.833 116.833 118.814 -1.981 RESID 55 (K): HA 3.884 3.884 3.958 -0.074 RESID 55 (K): C 179.067 179.067 179.026 0.041 RESID 55 (K): CA 60.651 60.651 60.035 0.616 RESID 55 (K): CB 32.009 32.009 32.277 -0.268 RESID 55 (K): H 8.356 8.356 7.841 0.515 RESID 56 (R): N 117.092 117.092 118.764 -1.672 RESID 56 (R): HA 3.916 3.916 4.007 -0.091 RESID 56 (R): C 178.223 178.223 178.452 -0.229 RESID 56 (R): CA 60.351 60.351 59.683 0.668 RESID 56 (R): CB 30.780 30.780 30.112 0.668 RESID 56 (R): H 7.543 7.543 7.706 -0.163 RESID 57 (Y): N 122.187 122.187 120.349 1.838 RESID 57 (Y): HA 4.392 4.392 4.691 -0.299 RESID 57 (Y): C 180.009 180.009 177.577 2.432 RESID 57 (Y): CA 61.579 61.579 60.403 1.177 RESID 57 (Y): CB 38.836 38.836 38.560 0.275 RESID 57 (Y): H 8.592 8.592 7.403 1.189 RESID 58 (I): N 122.825 122.825 117.158 5.667 RESID 58 (I): HA 3.680 3.680 3.738 -0.058 RESID 58 (I): C 178.186 178.186 177.015 1.171 RESID 58 (I): CA 64.768 64.768 63.551 1.217 RESID 58 (I): CB 37.720 37.720 38.438 -0.718 RESID 58 (I): H 8.779 8.779 7.510 1.269 RESID 59 (L): N 118.552 118.552 118.084 0.468 RESID 59 (L): HA 4.223 4.223 4.391 -0.168 RESID 59 (L): C 175.937 175.937 175.757 0.180 RESID 59 (L): CA 55.512 55.512 54.262 1.250 RESID 59 (L): CB 42.426 42.426 41.287 1.139 RESID 59 (L): H 7.539 7.539 7.936 -0.397 RESID 60 (K): N 113.650 113.650 116.629 -2.979 RESID 60 (K): HA 3.995 3.995 3.862 0.133 RESID 60 (K): C 176.535 176.535 176.237 0.298 RESID 60 (K): CA 57.291 57.291 57.727 -0.436 RESID 60 (K): CB 28.271 28.271 29.803 -1.532 RESID 60 (K): H 7.815 7.815 7.555 0.260 RESID 61 (E): N 117.535 117.535 116.173 1.362 RESID 61 (E): HA 4.144 4.144 4.304 -0.160 RESID 61 (E): C 176.992 176.992 176.519 0.473 RESID 61 (E): CA 57.689 57.689 57.866 -0.177 RESID 61 (E): CB 30.692 30.692 31.091 -0.399 RESID 61 (E): H 8.438 8.438 8.385 0.053 RESID 62 (I): N 112.102 112.102 114.427 -2.325 RESID 62 (I): HA 4.383 4.383 4.484 -0.101 RESID 62 (I): C 175.425 175.425 174.441 0.984 RESID 62 (I): CA 59.926 59.926 60.600 -0.674 RESID 62 (I): CB 41.748 41.748 40.655 1.093 RESID 62 (I): H 6.867 6.867 7.684 -0.817 RESID 63 (D): N 119.719 119.719 124.193 -4.474 RESID 63 (D): HA 4.674 4.674 5.037 -0.363 RESID 63 (D): C 176.202 176.202 175.657 0.545 RESID 63 (D): CA 54.818 54.818 53.676 1.142 RESID 63 (D): CB 42.217 42.217 42.323 -0.106 RESID 63 (D): H 8.561 8.561 8.903 -0.342 RESID 64 (T): N 113.289 113.289 116.941 -3.652 RESID 64 (T): HA 4.712 4.712 4.649 0.063 RESID 64 (T): C 170.854 170.854 173.001 -2.147 RESID 64 (T): CA 61.269 61.269 61.661 -0.392 RESID 64 (T): CB 71.993 71.993 69.124 2.869 RESID 64 (T): H 7.410 7.410 7.763 -0.353 RESID 65 (L): N 121.012 121.012 126.391 -5.379 RESID 65 (L): HA 4.229 4.229 4.715 -0.486 RESID 65 (L): C 174.763 174.763 175.036 -0.273 RESID 65 (L): CA 51.635 51.635 51.926 -0.291 RESID 65 (L): CB 44.520 44.520 43.307 1.213 RESID 65 (L): H 7.877 7.877 8.400 -0.523 RESID 66 (P): HA 3.992 3.992 4.266 -0.274 RESID 66 (P): C 174.419 174.419 174.954 -0.535 RESID 66 (P): CA 62.310 62.310 62.172 0.138 RESID 66 (P): CB 35.226 35.226 32.240 2.986 RESID 67 (Y): N 122.616 122.616 122.197 0.419 RESID 67 (Y): HA 4.656 4.656 4.282 0.374 RESID 67 (Y): C 174.446 174.446 174.852 -0.406 RESID 67 (Y): CA 58.011 58.011 58.745 -0.734 RESID 67 (Y): CB 41.081 41.081 38.411 2.670 RESID 67 (Y): H 8.662 8.662 8.041 0.621 RESID 68 (K): N 126.223 126.223 128.974 -2.751 RESID 68 (K): HA 4.268 4.268 4.284 -0.016 RESID 68 (K): C 174.748 174.748 174.880 -0.132 RESID 68 (K): CA 55.603 55.603 54.951 0.652 RESID 68 (K): CB 32.770 32.770 33.258 -0.488 RESID 68 (K): H 8.112 8.112 8.292 -0.180 N HA C CA CB H RESID 3 (K): 1.832 -0.427 -0.422 1.246 1.257 -0.105 RESID 4 (L): 3.730 0.174 -1.328 -0.155 -4.449 0.151 RESID 5 (Y): -0.100 -0.798 -1.504 3.420 2.527 -0.514 RESID 6 (G): -6.176 ----- -1.217 0.418 ----- 0.457 RESID 7 (D): -6.076 0.255 0.199 -1.597 -0.583 0.273 RESID 8 (V): 0.678 -0.097 -1.099 -0.272 -0.291 -0.332 RESID 9 (N): -1.271 0.414 -0.269 -1.886 -0.698 -0.216 RESID 10 (D): -1.183 -0.158 0.207 0.767 1.227 -0.611 RESID 11 (D): 2.611 0.189 1.043 -0.808 -1.023 -0.208 RESID 12 (G): 4.524 ----- -0.454 0.639 ----- 2.037 RESID 13 (K): -1.259 0.114 1.178 -2.125 1.193 -0.364 RESID 14 (V): 1.132 0.185 -0.511 0.321 1.099 0.579 RESID 15 (N): 0.690 -0.173 0.284 0.720 -0.778 0.921 RESID 16 (S): -0.228 -0.162 0.133 1.171 -0.331 0.103 RESID 17 (T): 1.750 -0.035 1.126 0.134 -0.578 -0.167 RESID 18 (D): -0.883 -0.142 -0.568 1.528 1.520 0.121 RESID 19 (A): -2.797 -0.085 0.292 0.321 -1.258 -0.465 RESID 20 (V): 1.947 -0.203 0.752 1.903 0.572 0.231 RESID 21 (A): -1.433 -0.050 -0.300 -0.031 -0.476 -0.112 RESID 22 (L): -1.506 0.011 -0.547 0.375 -0.337 0.805 RESID 23 (K): 0.805 -0.102 -1.286 0.797 -0.111 0.688 RESID 24 (R): -1.913 -0.099 0.030 0.441 -0.558 0.203 RESID 25 (Y): 0.265 -0.082 1.192 1.095 0.654 0.640 RESID 26 (V): 1.751 0.137 0.794 -0.380 -0.064 0.967 RESID 27 (L): 1.470 -0.005 0.571 1.453 -0.019 0.553 RESID 28 (R): -1.540 0.257 0.220 -0.966 0.829 -0.046 RESID 29 (S): -1.629 -0.085 -0.469 -0.714 0.097 0.034 RESID 30 (G): 0.985 ----- 0.248 0.915 ----- 0.053 RESID 31 (I): -0.299 0.021 -0.639 -0.006 0.116 -0.467 RESID 32 (S): -1.433 0.127 0.256 -0.075 0.249 -0.081 RESID 33 (I): -3.769 0.127 0.270 0.093 2.210 -0.007 RESID 34 (N): -1.224 -0.232 0.381 -0.371 -2.659 0.638 RESID 35 (T): -1.510 -0.576 1.238 -1.157 -1.295 -0.505 RESID 36 (D): 1.951 0.051 -0.276 -0.730 -0.698 -0.798 RESID 37 (N): -1.845 -0.383 -1.906 -2.878 -0.067 -1.110 RESID 38 (A): -3.141 0.012 -3.778 -1.860 4.064 -0.966 RESID 39 (D): -4.755 0.186 0.096 -2.741 -1.043 -0.839 RESID 40 (L): -0.867 -0.176 -1.703 0.656 -0.240 0.603 RESID 41 (N): -0.664 0.077 -1.364 -0.751 -1.551 0.186 RESID 42 (E): -0.244 -0.329 -0.626 -0.303 1.515 -0.754 RESID 43 (D): 0.302 0.319 0.694 -1.276 0.083 -0.087 RESID 44 (G): 4.764 ----- 0.076 0.203 ----- 1.593 RESID 45 (R): 0.925 0.249 1.434 -0.603 0.974 -1.014 RESID 46 (V): 2.255 0.449 -0.620 -0.687 0.046 0.464 RESID 47 (N): 0.791 -0.146 0.362 0.193 -0.690 2.393 RESID 48 (S): -1.262 -0.071 0.256 0.385 -0.087 0.161 RESID 49 (T): 3.309 0.112 1.017 0.113 -0.722 0.352 RESID 50 (D): -2.085 -0.022 -1.286 1.642 1.575 -0.160 RESID 51 (L): -2.732 0.214 -0.961 -0.058 0.097 -0.515 RESID 52 (G): -0.953 ----- 0.758 0.556 ----- 0.107 RESID 53 (I): 0.032 -0.327 -0.318 1.317 0.371 0.054 RESID 54 (L): -1.061 -0.124 -3.311 -0.047 0.178 0.095 RESID 55 (K): -1.981 -0.074 0.041 0.616 -0.268 0.515 RESID 56 (R): -1.672 -0.091 -0.229 0.668 0.668 -0.163 RESID 57 (Y): 1.838 -0.299 2.432 1.177 0.275 1.189 RESID 58 (I): 5.667 -0.058 1.171 1.217 -0.718 1.269 RESID 59 (L): 0.468 -0.168 0.180 1.250 1.139 -0.397 RESID 60 (K): -2.979 0.133 0.298 -0.436 -1.532 0.260 RESID 61 (E): 1.362 -0.160 0.473 -0.177 -0.399 0.053 RESID 62 (I): -2.325 -0.101 0.984 -0.674 1.093 -0.817 RESID 63 (D): -4.474 -0.363 0.545 1.142 -0.106 -0.342 RESID 64 (T): -3.652 0.063 -2.147 -0.392 2.869 -0.353 RESID 65 (L): -5.379 -0.486 -0.273 -0.291 1.213 -0.523 RESID 66 (P): ----- -0.274 -0.535 0.138 2.986 ----- RESID 67 (Y): 0.419 0.374 -0.406 -0.734 2.670 0.621 RESID 68 (K): -2.751 -0.016 -0.132 0.652 -0.488 -0.180 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 66 Average Difference: 0.480 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 72 Average Difference: 0.013 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 67 Average Difference: 0.141 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 67 Average Difference: -0.078 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 62 Average Difference: -0.189 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 66 Average Difference: -0.097 +/- 0.676 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 112.631 4.069 RESID 2 (T): HA 4.313 4.313 4.551 -0.238 RESID 2 (T): C 173.968 173.968 173.173 0.795 RESID 2 (T): CA 62.326 62.326 61.512 0.814 RESID 2 (T): CB 70.154 70.154 70.817 -0.663 RESID 2 (T): H 8.657 8.657 8.457 0.199 RESID 3 (K): N 125.500 125.500 122.754 2.746 RESID 3 (K): HA 4.065 4.065 4.391 -0.326 RESID 3 (K): C 174.926 174.926 175.504 -0.578 RESID 3 (K): CA 56.839 56.839 56.253 0.586 RESID 3 (K): CB 32.777 32.777 31.622 1.155 RESID 3 (K): H 8.318 8.318 8.368 -0.050 RESID 4 (L): N 127.473 127.473 124.927 2.546 RESID 4 (L): HA 4.483 4.483 4.548 -0.065 RESID 4 (L): C 174.734 174.734 175.574 -0.840 RESID 4 (L): CA 53.259 53.259 53.424 -0.165 RESID 4 (L): CB 40.929 40.929 45.436 -4.507 RESID 4 (L): H 7.726 7.726 7.781 -0.055 RESID 5 (Y): N 123.074 123.074 125.221 -2.147 RESID 5 (Y): HA 3.623 3.623 4.382 -0.759 RESID 5 (Y): C 175.406 175.406 176.640 -1.234 RESID 5 (Y): CA 61.812 61.812 60.021 1.791 RESID 5 (Y): CB 39.110 39.110 37.132 1.978 RESID 5 (Y): H 7.816 7.816 8.861 -1.045 RESID 6 (G): N 108.614 108.614 114.347 -5.733 RESID 6 (G): C 172.585 172.585 173.995 -1.410 RESID 6 (G): CA 45.387 45.387 44.606 0.781 RESID 6 (G): H 8.915 8.915 8.703 0.212 RESID 7 (D): N 118.023 118.023 124.154 -6.131 RESID 7 (D): HA 4.984 4.984 4.881 0.103 RESID 7 (D): C 177.806 177.806 177.615 0.191 RESID 7 (D): CA 52.192 52.192 53.630 -1.438 RESID 7 (D): CB 39.150 39.150 40.056 -0.906 RESID 7 (D): H 7.976 7.976 7.744 0.232 RESID 8 (V): N 120.293 120.293 119.217 1.076 RESID 8 (V): HA 3.983 3.983 4.092 -0.109 RESID 8 (V): C 175.717 175.717 176.620 -0.903 RESID 8 (V): CA 63.446 63.446 64.098 -0.652 RESID 8 (V): CB 31.271 31.271 32.403 -1.132 RESID 8 (V): H 8.156 8.156 7.926 0.230 RESID 9 (N): N 115.226 115.226 115.392 -0.166 RESID 9 (N): HA 4.989 4.989 4.589 0.400 RESID 9 (N): C 174.626 174.626 175.005 -0.379 RESID 9 (N): CA 50.950 50.950 52.996 -2.046 RESID 9 (N): CB 37.701 37.701 38.040 -0.339 RESID 9 (N): H 8.008 8.008 8.160 -0.152 RESID 10 (D): N 115.600 115.600 116.926 -1.326 RESID 10 (D): HA 4.436 4.436 4.532 -0.096 RESID 10 (D): C 175.125 175.125 174.891 0.234 RESID 10 (D): CA 56.235 56.235 55.501 0.734 RESID 10 (D): CB 40.200 40.200 39.179 1.021 RESID 10 (D): H 7.374 7.374 8.153 -0.779 RESID 11 (D): N 118.402 118.402 115.087 3.315 RESID 11 (D): HA 4.817 4.817 4.606 0.211 RESID 11 (D): C 178.299 178.299 177.122 1.177 RESID 11 (D): CA 52.821 52.821 53.058 -0.237 RESID 11 (D): CB 41.114 41.114 42.196 -1.082 RESID 11 (D): H 8.801 8.801 8.984 -0.183 RESID 12 (G): N 112.353 112.353 107.715 4.638 RESID 12 (G): C 173.284 173.284 173.513 -0.229 RESID 12 (G): CA 45.624 45.624 45.222 0.402 RESID 12 (G): H 10.293 10.293 8.581 1.712 RESID 13 (K): N 118.118 118.118 117.158 0.960 RESID 13 (K): HA 4.659 4.659 4.558 0.101 RESID 13 (K): C 175.595 175.595 174.528 1.067 RESID 13 (K): CA 53.758 53.758 55.077 -1.319 RESID 13 (K): CB 36.339 36.339 34.943 1.396 RESID 13 (K): H 7.848 7.848 8.022 -0.174 RESID 14 (V): N 126.591 126.591 120.739 5.852 RESID 14 (V): HA 4.755 4.755 4.408 0.347 RESID 14 (V): C 175.052 175.052 175.873 -0.821 RESID 14 (V): CA 62.070 62.070 61.814 0.256 RESID 14 (V): CB 31.455 31.455 31.122 0.333 RESID 14 (V): H 9.109 9.109 8.390 0.719 RESID 15 (N): N 126.287 126.287 124.700 1.587 RESID 15 (N): HA 4.815 4.815 4.865 -0.050 RESID 15 (N): C 176.340 176.340 176.511 -0.171 RESID 15 (N): CA 52.275 52.275 51.901 0.374 RESID 15 (N): CB 39.220 39.220 41.427 -2.207 RESID 15 (N): H 10.071 10.071 7.870 2.201 RESID 16 (S): N 113.168 113.168 116.054 -2.886 RESID 16 (S): HA 4.047 4.047 4.216 -0.169 RESID 16 (S): C 176.197 176.197 175.889 0.308 RESID 16 (S): CA 62.681 62.681 60.789 1.892 RESID 16 (S): CB 62.681 62.681 63.200 -0.520 RESID 16 (S): H 8.825 8.825 8.793 0.032 RESID 17 (T): N 119.391 119.391 117.627 1.764 RESID 17 (T): HA 3.983 3.983 4.021 -0.038 RESID 17 (T): C 177.149 177.149 176.298 0.851 RESID 17 (T): CA 66.791 66.791 66.468 0.324 RESID 17 (T): CB 67.757 67.757 68.352 -0.594 RESID 17 (T): H 7.946 7.946 8.259 -0.313 RESID 18 (D): N 120.318 120.318 121.501 -1.183 RESID 18 (D): HA 4.370 4.370 4.424 -0.054 RESID 18 (D): C 177.168 177.168 177.759 -0.591 RESID 18 (D): CA 58.914 58.914 57.368 1.546 RESID 18 (D): CB 42.162 42.162 40.001 2.162 RESID 18 (D): H 7.995 7.995 7.915 0.080 RESID 19 (A): N 120.191 120.191 122.951 -2.760 RESID 19 (A): HA 4.048 4.048 4.023 0.025 RESID 19 (A): C 179.549 179.549 179.229 0.320 RESID 19 (A): CA 55.413 55.413 55.186 0.227 RESID 19 (A): CB 17.313 17.313 18.492 -1.179 RESID 19 (A): H 7.085 7.085 7.438 -0.353 RESID 20 (V): N 120.613 120.613 118.820 1.793 RESID 20 (V): HA 3.611 3.611 3.677 -0.066 RESID 20 (V): C 178.153 178.153 177.429 0.724 RESID 20 (V): CA 66.767 66.767 65.224 1.543 RESID 20 (V): CB 31.868 31.868 31.557 0.311 RESID 20 (V): H 7.835 7.835 7.461 0.374 RESID 21 (A): N 121.767 121.767 122.227 -0.460 RESID 21 (A): HA 4.062 4.062 4.147 -0.085 RESID 21 (A): C 179.298 179.298 179.565 -0.267 RESID 21 (A): CA 55.244 55.244 55.158 0.086 RESID 21 (A): CB 17.789 17.789 18.305 -0.516 RESID 21 (A): H 7.804 7.804 7.744 0.060 RESID 22 (L): N 117.555 117.555 119.326 -1.771 RESID 22 (L): HA 4.146 4.146 4.109 0.037 RESID 22 (L): C 177.914 177.914 178.559 -0.645 RESID 22 (L): CA 57.693 57.693 57.311 0.382 RESID 22 (L): CB 41.515 41.515 41.787 -0.272 RESID 22 (L): H 8.619 8.619 8.029 0.590 RESID 23 (K): N 120.335 120.335 119.269 1.066 RESID 23 (K): HA 3.919 3.919 3.998 -0.079 RESID 23 (K): C 177.731 177.731 179.308 -1.577 RESID 23 (K): CA 60.337 60.337 59.888 0.449 RESID 23 (K): CB 32.098 32.098 32.187 -0.089 RESID 23 (K): H 8.230 8.230 8.033 0.197 RESID 24 (R): N 116.831 116.831 118.529 -1.698 RESID 24 (R): HA 3.959 3.959 4.057 -0.098 RESID 24 (R): C 178.616 178.616 178.348 0.268 RESID 24 (R): CA 59.957 59.957 59.173 0.784 RESID 24 (R): CB 29.563 29.563 30.034 -0.471 RESID 24 (R): H 7.927 7.927 7.608 0.319 RESID 25 (Y): N 120.960 120.960 121.879 -0.919 RESID 25 (Y): HA 4.210 4.210 4.176 0.034 RESID 25 (Y): C 179.465 179.465 178.429 1.036 RESID 25 (Y): CA 61.845 61.845 61.747 0.098 RESID 25 (Y): CB 39.065 39.065 38.470 0.595 RESID 25 (Y): H 8.321 8.321 7.639 0.682 RESID 26 (V): N 120.405 120.405 117.398 3.007 RESID 26 (V): HA 3.774 3.774 3.845 -0.071 RESID 26 (V): C 177.826 177.826 177.225 0.601 RESID 26 (V): CA 65.440 65.440 65.164 0.276 RESID 26 (V): CB 31.557 31.557 31.909 -0.352 RESID 26 (V): H 8.803 8.803 7.953 0.850 RESID 27 (L): N 119.247 119.247 119.688 -0.441 RESID 27 (L): HA 4.276 4.276 4.443 -0.167 RESID 27 (L): C 176.753 176.753 175.872 0.881 RESID 27 (L): CA 55.675 55.675 53.895 1.780 RESID 27 (L): CB 41.593 41.593 41.678 -0.085 RESID 27 (L): H 7.898 7.898 7.495 0.403 RESID 28 (R): N 116.082 116.082 115.695 0.387 RESID 28 (R): HA 4.114 4.114 3.746 0.368 RESID 28 (R): C 176.521 176.521 175.929 0.592 RESID 28 (R): CA 56.154 56.154 57.259 -1.105 RESID 28 (R): CB 27.471 27.471 27.061 0.411 RESID 28 (R): H 7.993 7.993 7.750 0.243 RESID 29 (S): N 113.579 113.579 115.559 -1.980 RESID 29 (S): HA 4.305 4.305 4.331 -0.026 RESID 29 (S): C 175.368 175.368 175.559 -0.191 RESID 29 (S): CA 59.699 59.699 60.178 -0.479 RESID 29 (S): CB 63.908 63.908 63.983 -0.074 RESID 29 (S): H 8.094 8.094 8.019 0.075 RESID 30 (G): N 109.920 109.920 108.395 1.525 RESID 30 (G): C 174.115 174.115 173.924 0.191 RESID 30 (G): CA 45.771 45.771 44.654 1.117 RESID 30 (G): H 8.577 8.577 8.378 0.199 RESID 31 (I): N 119.084 119.084 119.432 -0.348 RESID 31 (I): HA 4.358 4.358 4.341 0.017 RESID 31 (I): C 174.392 174.392 175.091 -0.699 RESID 31 (I): CA 60.246 60.246 60.127 0.119 RESID 31 (I): CB 39.579 39.579 39.620 -0.041 RESID 31 (I): H 7.387 7.387 7.581 -0.194 RESID 32 (S): N 120.582 120.582 122.562 -1.980 RESID 32 (S): HA 4.845 4.845 4.921 -0.076 RESID 32 (S): C 173.891 173.891 174.212 -0.321 RESID 32 (S): CA 57.603 57.603 57.581 0.022 RESID 32 (S): CB 63.849 63.849 63.433 0.416 RESID 32 (S): H 8.339 8.339 8.520 -0.181 RESID 33 (I): N 116.629 116.629 121.087 -4.458 RESID 33 (I): HA 4.633 4.633 4.615 0.018 RESID 33 (I): C 174.195 174.195 174.049 0.146 RESID 33 (I): CA 59.112 59.112 58.879 0.233 RESID 33 (I): CB 42.582 42.582 40.358 2.224 RESID 33 (I): H 7.873 7.873 8.167 -0.294 RESID 34 (N): N 118.342 118.342 119.141 -0.799 RESID 34 (N): HA 4.736 4.736 4.879 -0.143 RESID 34 (N): C 176.217 176.217 175.839 0.378 RESID 34 (N): CA 52.186 52.186 52.821 -0.635 RESID 34 (N): CB 36.499 36.499 39.265 -2.766 RESID 34 (N): H 8.839 8.839 8.222 0.617 RESID 35 (T): N 116.120 116.120 117.810 -1.690 RESID 35 (T): HA 3.559 3.559 4.046 -0.487 RESID 35 (T): C 177.347 177.347 176.063 1.284 RESID 35 (T): CA 64.686 64.686 65.454 -0.768 RESID 35 (T): CB 67.758 67.758 69.026 -1.268 RESID 35 (T): H 7.939 7.939 8.433 -0.494 RESID 36 (D): N 123.528 123.528 121.991 1.537 RESID 36 (D): HA 4.420 4.420 4.362 0.058 RESID 36 (D): C 177.752 177.752 177.040 0.712 RESID 36 (D): CA 57.074 57.074 57.215 -0.141 RESID 36 (D): CB 39.898 39.898 40.468 -0.570 RESID 36 (D): H 7.980 7.980 8.815 -0.835 RESID 37 (N): N 115.690 115.690 116.569 -0.879 RESID 37 (N): HA 4.266 4.266 4.496 -0.230 RESID 37 (N): C 175.589 175.589 176.949 -1.360 RESID 37 (N): CA 52.560 52.560 54.906 -2.346 RESID 37 (N): CB 37.963 37.963 38.427 -0.464 RESID 37 (N): H 7.251 7.251 8.277 -1.026 RESID 38 (A): N 119.560 119.560 122.429 -2.869 RESID 38 (A): HA 4.080 4.080 4.011 0.069 RESID 38 (A): C 173.638 173.638 177.290 -3.652 RESID 38 (A): CA 52.220 52.220 53.936 -1.716 RESID 38 (A): CB 22.871 22.871 18.683 4.188 RESID 38 (A): H 7.142 7.142 7.863 -0.721 RESID 39 (D): N 115.003 115.003 119.458 -4.455 RESID 39 (D): HA 4.940 4.940 4.764 0.176 RESID 39 (D): C 177.163 177.163 177.111 0.052 RESID 39 (D): CA 52.171 52.171 54.734 -2.563 RESID 39 (D): CB 38.946 38.946 40.006 -1.060 RESID 39 (D): H 7.096 7.096 7.754 -0.658 RESID 40 (L): N 123.245 123.245 124.041 -0.796 RESID 40 (L): HA 4.071 4.071 4.504 -0.433 RESID 40 (L): C 175.865 175.865 177.795 -1.930 RESID 40 (L): CA 56.593 56.593 56.129 0.464 RESID 40 (L): CB 41.929 41.929 42.151 -0.222 RESID 40 (L): H 8.572 8.572 7.940 0.632 RESID 41 (N): N 112.723 112.723 113.704 -0.981 RESID 41 (N): HA 4.999 4.999 5.115 -0.116 RESID 41 (N): C 173.846 173.846 175.459 -1.613 RESID 41 (N): CA 51.233 51.233 51.857 -0.624 RESID 41 (N): CB 37.395 37.395 39.096 -1.701 RESID 41 (N): H 8.004 8.004 7.965 0.039 RESID 42 (E): N 115.798 115.798 115.706 0.092 RESID 42 (E): HA 3.952 3.952 4.291 -0.339 RESID 42 (E): C 175.172 175.172 175.606 -0.434 RESID 42 (E): CA 57.351 57.351 57.744 -0.393 RESID 42 (E): CB 28.221 28.221 27.131 1.090 RESID 42 (E): H 7.642 7.642 8.431 -0.789 RESID 43 (D): N 117.453 117.453 117.024 0.429 RESID 43 (D): HA 4.839 4.839 4.507 0.332 RESID 43 (D): C 178.129 178.129 177.173 0.956 RESID 43 (D): CA 52.638 52.638 53.952 -1.314 RESID 43 (D): CB 41.214 41.214 40.833 0.381 RESID 43 (D): H 8.473 8.473 8.930 -0.457 RESID 44 (G): N 112.490 112.490 107.400 5.090 RESID 44 (G): C 173.717 173.717 173.687 0.030 RESID 44 (G): CA 45.317 45.317 44.833 0.484 RESID 44 (G): H 10.139 10.139 8.526 1.613 RESID 45 (R): N 118.154 118.154 118.498 -0.344 RESID 45 (R): HA 4.788 4.788 4.638 0.150 RESID 45 (R): C 175.602 175.602 174.217 1.385 RESID 45 (R): CA 53.832 53.832 54.571 -0.739 RESID 45 (R): CB 33.664 33.664 33.021 0.643 RESID 45 (R): H 7.994 7.994 8.814 -0.820 RESID 46 (V): N 126.392 126.392 122.250 4.142 RESID 46 (V): HA 4.790 4.790 4.408 0.382 RESID 46 (V): C 174.644 174.644 175.712 -1.068 RESID 46 (V): CA 61.729 61.729 61.627 0.102 RESID 46 (V): CB 31.666 31.666 30.314 1.352 RESID 46 (V): H 9.115 9.115 8.417 0.698 RESID 47 (N): N 126.737 126.737 126.132 0.605 RESID 47 (N): HA 4.875 4.875 4.993 -0.118 RESID 47 (N): C 176.467 176.467 176.022 0.445 RESID 47 (N): CA 52.040 52.040 51.423 0.617 RESID 47 (N): CB 39.187 39.187 39.790 -0.603 RESID 47 (N): H 10.077 10.077 7.729 2.348 RESID 48 (S): N 113.409 113.409 115.036 -1.627 RESID 48 (S): HA 4.086 4.086 4.128 -0.042 RESID 48 (S): C 176.671 176.671 175.958 0.713 RESID 48 (S): CA 62.375 62.375 61.967 0.408 RESID 48 (S): CB 62.375 62.375 63.081 -0.706 RESID 48 (S): H 8.936 8.936 8.670 0.266 RESID 49 (T): N 121.885 121.885 118.038 3.847 RESID 49 (T): HA 4.112 4.112 4.018 0.094 RESID 49 (T): C 177.320 177.320 176.530 0.790 RESID 49 (T): CA 66.713 66.713 65.988 0.725 RESID 49 (T): CB 67.787 67.787 68.069 -0.282 RESID 49 (T): H 8.124 8.124 8.160 -0.036 RESID 50 (D): N 120.401 120.401 122.519 -2.118 RESID 50 (D): HA 4.370 4.370 4.410 -0.040 RESID 50 (D): C 177.033 177.033 178.364 -1.331 RESID 50 (D): CA 58.820 58.820 57.474 1.346 RESID 50 (D): CB 41.708 41.708 40.161 1.547 RESID 50 (D): H 7.560 7.560 7.917 -0.357 RESID 51 (L): N 118.174 118.174 120.821 -2.647 RESID 51 (L): HA 4.188 4.188 3.951 0.237 RESID 51 (L): C 177.441 177.441 178.622 -1.181 RESID 51 (L): CA 58.137 58.137 57.904 0.233 RESID 51 (L): CB 41.847 41.847 41.712 0.135 RESID 51 (L): H 7.134 7.134 7.577 -0.443 RESID 52 (G): N 105.596 105.596 106.732 -1.136 RESID 52 (G): C 176.764 176.764 175.841 0.923 RESID 52 (G): CA 47.642 47.642 46.971 0.671 RESID 52 (G): H 8.034 8.034 7.671 0.363 RESID 53 (I): N 122.043 122.043 123.279 -1.236 RESID 53 (I): HA 3.449 3.449 3.586 -0.137 RESID 53 (I): C 177.112 177.112 177.473 -0.361 RESID 53 (I): CA 65.388 65.388 65.132 0.256 RESID 53 (I): CB 38.258 38.258 37.878 0.380 RESID 53 (I): H 7.611 7.611 7.871 -0.260 RESID 54 (L): N 120.787 120.787 120.042 0.745 RESID 54 (L): HA 3.941 3.941 3.923 0.018 RESID 54 (L): C 175.340 175.340 178.640 -3.300 RESID 54 (L): CA 58.195 58.195 58.242 -0.047 RESID 54 (L): CB 41.221 41.221 41.738 -0.517 RESID 54 (L): H 8.323 8.323 8.343 -0.020 RESID 55 (K): N 116.833 116.833 119.109 -2.276 RESID 55 (K): HA 3.884 3.884 3.991 -0.107 RESID 55 (K): C 179.067 179.067 179.073 -0.006 RESID 55 (K): CA 60.651 60.651 59.621 1.030 RESID 55 (K): CB 32.009 32.009 32.223 -0.214 RESID 55 (K): H 8.356 8.356 7.578 0.778 RESID 56 (R): N 117.092 117.092 119.466 -2.374 RESID 56 (R): HA 3.916 3.916 4.289 -0.373 RESID 56 (R): C 178.223 178.223 178.831 -0.608 RESID 56 (R): CA 60.351 60.351 59.420 0.931 RESID 56 (R): CB 30.780 30.780 30.154 0.626 RESID 56 (R): H 7.543 7.543 7.827 -0.284 RESID 57 (Y): N 122.187 122.187 121.175 1.012 RESID 57 (Y): HA 4.392 4.392 4.500 -0.108 RESID 57 (Y): C 180.009 180.009 178.611 1.398 RESID 57 (Y): CA 61.579 61.579 61.265 0.314 RESID 57 (Y): CB 38.836 38.836 38.442 0.394 RESID 57 (Y): H 8.592 8.592 7.945 0.647 RESID 58 (I): N 122.825 122.825 118.142 4.683 RESID 58 (I): HA 3.680 3.680 3.809 -0.129 RESID 58 (I): C 178.186 178.186 176.937 1.249 RESID 58 (I): CA 64.768 64.768 64.158 0.610 RESID 58 (I): CB 37.720 37.720 38.316 -0.596 RESID 58 (I): H 8.779 8.779 7.564 1.215 RESID 59 (L): N 118.552 118.552 118.650 -0.098 RESID 59 (L): HA 4.223 4.223 4.374 -0.151 RESID 59 (L): C 175.937 175.937 175.467 0.470 RESID 59 (L): CA 55.512 55.512 54.252 1.260 RESID 59 (L): CB 42.426 42.426 41.472 0.954 RESID 59 (L): H 7.539 7.539 7.504 0.035 RESID 60 (K): N 113.650 113.650 116.888 -3.238 RESID 60 (K): HA 3.995 3.995 3.751 0.244 RESID 60 (K): C 176.535 176.535 176.345 0.190 RESID 60 (K): CA 57.291 57.291 57.720 -0.429 RESID 60 (K): CB 28.271 28.271 29.823 -1.552 RESID 60 (K): H 7.815 7.815 7.505 0.310 RESID 61 (E): N 117.535 117.535 116.173 1.362 RESID 61 (E): HA 4.144 4.144 4.186 -0.042 RESID 61 (E): C 176.992 176.992 176.395 0.597 RESID 61 (E): CA 57.689 57.689 58.074 -0.385 RESID 61 (E): CB 30.692 30.692 30.732 -0.040 RESID 61 (E): H 8.438 8.438 8.247 0.191 RESID 62 (I): N 112.102 112.102 114.773 -2.671 RESID 62 (I): HA 4.383 4.383 4.441 -0.058 RESID 62 (I): C 175.425 175.425 174.859 0.566 RESID 62 (I): CA 59.926 59.926 60.116 -0.190 RESID 62 (I): CB 41.748 41.748 40.561 1.187 RESID 62 (I): H 6.867 6.867 7.276 -0.409 RESID 63 (D): N 119.719 119.719 122.297 -2.578 RESID 63 (D): HA 4.674 4.674 4.996 -0.322 RESID 63 (D): C 176.202 176.202 175.933 0.269 RESID 63 (D): CA 54.818 54.818 54.171 0.647 RESID 63 (D): CB 42.217 42.217 42.614 -0.397 RESID 63 (D): H 8.561 8.561 8.832 -0.271 RESID 64 (T): N 113.289 113.289 116.031 -2.742 RESID 64 (T): HA 4.712 4.712 4.584 0.128 RESID 64 (T): C 170.854 170.854 173.007 -2.153 RESID 64 (T): CA 61.269 61.269 61.776 -0.507 RESID 64 (T): CB 71.993 71.993 69.221 2.772 RESID 64 (T): H 7.410 7.410 7.657 -0.247 RESID 65 (L): N 121.012 121.012 127.666 -6.654 RESID 65 (L): HA 4.229 4.229 4.735 -0.506 RESID 65 (L): C 174.763 174.763 174.887 -0.124 RESID 65 (L): CA 51.635 51.635 51.942 -0.307 RESID 65 (L): CB 44.520 44.520 43.361 1.159 RESID 65 (L): H 7.877 7.877 8.406 -0.529 RESID 66 (P): HA 3.992 3.992 4.182 -0.190 RESID 66 (P): C 174.419 174.419 174.946 -0.527 RESID 66 (P): CA 62.310 62.310 62.351 -0.041 RESID 66 (P): CB 35.226 35.226 32.533 2.693 RESID 67 (Y): N 122.616 122.616 120.830 1.786 RESID 67 (Y): HA 4.656 4.656 4.385 0.271 RESID 67 (Y): C 174.446 174.446 176.331 -1.885 RESID 67 (Y): CA 58.011 58.011 58.650 -0.639 RESID 67 (Y): CB 41.081 41.081 39.703 1.379 RESID 67 (Y): H 8.662 8.662 8.423 0.239 RESID 68 (K): N 126.223 126.223 128.049 -1.826 RESID 68 (K): HA 4.268 4.268 4.114 0.154 RESID 68 (K): C 174.748 174.748 175.099 -0.351 RESID 68 (K): CA 55.603 55.603 55.812 -0.209 RESID 68 (K): CB 32.770 32.770 31.509 1.260 RESID 68 (K): H 8.112 8.112 8.127 -0.015 N HA C CA CB H RESID 3 (K): 2.746 -0.326 -0.578 0.586 1.155 -0.050 RESID 4 (L): 2.546 -0.065 -0.840 -0.165 -4.507 -0.055 RESID 5 (Y): -2.147 -0.759 -1.234 1.791 1.978 -1.045 RESID 6 (G): -5.733 ----- -1.410 0.781 ----- 0.212 RESID 7 (D): -6.131 0.103 0.191 -1.438 -0.906 0.232 RESID 8 (V): 1.076 -0.109 -0.903 -0.652 -1.132 0.230 RESID 9 (N): -0.166 0.400 -0.379 -2.046 -0.339 -0.152 RESID 10 (D): -1.326 -0.096 0.234 0.734 1.021 -0.779 RESID 11 (D): 3.315 0.211 1.177 -0.237 -1.082 -0.183 RESID 12 (G): 4.638 ----- -0.229 0.402 ----- 1.712 RESID 13 (K): 0.960 0.101 1.067 -1.319 1.396 -0.174 RESID 14 (V): 5.852 0.347 -0.821 0.256 0.333 0.719 RESID 15 (N): 1.587 -0.050 -0.171 0.374 -2.207 2.201 RESID 16 (S): -2.886 -0.169 0.308 1.892 -0.520 0.032 RESID 17 (T): 1.764 -0.038 0.851 0.324 -0.594 -0.313 RESID 18 (D): -1.183 -0.054 -0.591 1.546 2.162 0.080 RESID 19 (A): -2.760 0.025 0.320 0.227 -1.179 -0.353 RESID 20 (V): 1.793 -0.066 0.724 1.543 0.311 0.374 RESID 21 (A): -0.460 -0.085 -0.267 0.086 -0.516 0.060 RESID 22 (L): -1.771 0.037 -0.645 0.382 -0.272 0.590 RESID 23 (K): 1.066 -0.079 -1.577 0.449 -0.089 0.197 RESID 24 (R): -1.698 -0.098 0.268 0.784 -0.471 0.319 RESID 25 (Y): -0.919 0.034 1.036 0.098 0.595 0.682 RESID 26 (V): 3.007 -0.071 0.601 0.276 -0.352 0.850 RESID 27 (L): -0.441 -0.167 0.881 1.780 -0.085 0.403 RESID 28 (R): 0.387 0.368 0.592 -1.105 0.411 0.243 RESID 29 (S): -1.980 -0.026 -0.191 -0.479 -0.074 0.075 RESID 30 (G): 1.525 ----- 0.191 1.117 ----- 0.199 RESID 31 (I): -0.348 0.017 -0.699 0.119 -0.041 -0.194 RESID 32 (S): -1.980 -0.076 -0.321 0.022 0.416 -0.181 RESID 33 (I): -4.458 0.018 0.146 0.233 2.224 -0.294 RESID 34 (N): -0.799 -0.143 0.378 -0.635 -2.766 0.617 RESID 35 (T): -1.690 -0.487 1.284 -0.768 -1.268 -0.494 RESID 36 (D): 1.537 0.058 0.712 -0.141 -0.570 -0.835 RESID 37 (N): -0.879 -0.230 -1.360 -2.346 -0.464 -1.026 RESID 38 (A): -2.869 0.069 -3.652 -1.716 4.188 -0.721 RESID 39 (D): -4.455 0.176 0.052 -2.563 -1.060 -0.658 RESID 40 (L): -0.796 -0.433 -1.930 0.464 -0.222 0.632 RESID 41 (N): -0.981 -0.116 -1.613 -0.624 -1.701 0.039 RESID 42 (E): 0.092 -0.339 -0.434 -0.393 1.090 -0.789 RESID 43 (D): 0.429 0.332 0.956 -1.314 0.381 -0.457 RESID 44 (G): 5.090 ----- 0.030 0.484 ----- 1.613 RESID 45 (R): -0.344 0.150 1.385 -0.739 0.643 -0.820 RESID 46 (V): 4.142 0.382 -1.068 0.102 1.352 0.698 RESID 47 (N): 0.605 -0.118 0.445 0.617 -0.603 2.348 RESID 48 (S): -1.627 -0.042 0.713 0.408 -0.706 0.266 RESID 49 (T): 3.847 0.094 0.790 0.725 -0.282 -0.036 RESID 50 (D): -2.118 -0.040 -1.331 1.346 1.547 -0.357 RESID 51 (L): -2.647 0.237 -1.181 0.233 0.135 -0.443 RESID 52 (G): -1.136 ----- 0.923 0.671 ----- 0.363 RESID 53 (I): -1.236 -0.137 -0.361 0.256 0.380 -0.260 RESID 54 (L): 0.745 0.018 -3.300 -0.047 -0.517 -0.020 RESID 55 (K): -2.276 -0.107 -0.006 1.030 -0.214 0.778 RESID 56 (R): -2.374 -0.373 -0.608 0.931 0.626 -0.284 RESID 57 (Y): 1.012 -0.108 1.398 0.314 0.394 0.647 RESID 58 (I): 4.683 -0.129 1.249 0.610 -0.596 1.215 RESID 59 (L): -0.098 -0.151 0.470 1.260 0.954 0.035 RESID 60 (K): -3.238 0.244 0.190 -0.429 -1.552 0.310 RESID 61 (E): 1.362 -0.042 0.597 -0.385 -0.040 0.191 RESID 62 (I): -2.671 -0.058 0.566 -0.190 1.187 -0.409 RESID 63 (D): -2.578 -0.322 0.269 0.647 -0.397 -0.271 RESID 64 (T): -2.742 0.128 -2.153 -0.507 2.772 -0.247 RESID 65 (L): -6.654 -0.506 -0.124 -0.307 1.159 -0.529 RESID 66 (P): ----- -0.190 -0.527 -0.041 2.693 ----- RESID 67 (Y): 1.786 0.271 -1.885 -0.639 1.379 0.239 RESID 68 (K): -1.826 0.154 -0.351 -0.209 1.260 -0.015 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 66 Average Difference: 0.315 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 72 Average Difference: 0.005 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 67 Average Difference: 0.163 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 67 Average Difference: -0.079 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 62 Average Difference: -0.099 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 66 Average Difference: -0.108 +/- 0.677 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 116.180 0.520 RESID 2 (T): HA 4.313 4.313 4.401 -0.088 RESID 2 (T): C 173.968 173.968 172.505 1.463 RESID 2 (T): CA 62.326 62.326 61.835 0.491 RESID 2 (T): CB 70.154 70.154 69.978 0.176 RESID 2 (T): H 8.657 8.657 8.005 0.652 RESID 3 (K): N 125.500 125.500 126.355 -0.855 RESID 3 (K): HA 4.065 4.065 4.341 -0.276 RESID 3 (K): C 174.926 174.926 175.128 -0.202 RESID 3 (K): CA 56.839 56.839 56.556 0.283 RESID 3 (K): CB 32.777 32.777 31.563 1.214 RESID 3 (K): H 8.318 8.318 8.413 -0.095 RESID 4 (L): N 127.473 127.473 124.954 2.519 RESID 4 (L): HA 4.483 4.483 4.313 0.170 RESID 4 (L): C 174.734 174.734 174.698 0.036 RESID 4 (L): CA 53.259 53.259 52.792 0.467 RESID 4 (L): CB 40.929 40.929 46.520 -5.591 RESID 4 (L): H 7.726 7.726 7.838 -0.112 RESID 5 (Y): N 123.074 123.074 118.437 4.637 RESID 5 (Y): HA 3.623 3.623 4.653 -1.030 RESID 5 (Y): C 175.406 175.406 176.885 -1.479 RESID 5 (Y): CA 61.812 61.812 57.659 4.153 RESID 5 (Y): CB 39.110 39.110 37.609 1.501 RESID 5 (Y): H 7.816 7.816 8.180 -0.364 RESID 6 (G): N 108.614 108.614 114.484 -5.870 RESID 6 (G): C 172.585 172.585 173.779 -1.194 RESID 6 (G): CA 45.387 45.387 44.875 0.512 RESID 6 (G): H 8.915 8.915 8.930 -0.015 RESID 7 (D): N 118.023 118.023 123.176 -5.153 RESID 7 (D): HA 4.984 4.984 4.552 0.432 RESID 7 (D): C 177.806 177.806 177.449 0.357 RESID 7 (D): CA 52.192 52.192 53.419 -1.226 RESID 7 (D): CB 39.150 39.150 39.529 -0.379 RESID 7 (D): H 7.976 7.976 8.123 -0.147 RESID 8 (V): N 120.293 120.293 120.183 0.110 RESID 8 (V): HA 3.983 3.983 3.986 -0.003 RESID 8 (V): C 175.717 175.717 176.956 -1.239 RESID 8 (V): CA 63.446 63.446 64.072 -0.626 RESID 8 (V): CB 31.271 31.271 32.065 -0.794 RESID 8 (V): H 8.156 8.156 8.113 0.043 RESID 9 (N): N 115.226 115.226 115.891 -0.665 RESID 9 (N): HA 4.989 4.989 4.583 0.406 RESID 9 (N): C 174.626 174.626 175.328 -0.702 RESID 9 (N): CA 50.950 50.950 53.075 -2.125 RESID 9 (N): CB 37.701 37.701 38.320 -0.619 RESID 9 (N): H 8.008 8.008 8.026 -0.018 RESID 10 (D): N 115.600 115.600 119.008 -3.408 RESID 10 (D): HA 4.436 4.436 4.562 -0.126 RESID 10 (D): C 175.125 175.125 175.803 -0.678 RESID 10 (D): CA 56.235 56.235 55.195 1.040 RESID 10 (D): CB 40.200 40.200 39.691 0.509 RESID 10 (D): H 7.374 7.374 7.925 -0.551 RESID 11 (D): N 118.402 118.402 116.676 1.726 RESID 11 (D): HA 4.817 4.817 4.666 0.151 RESID 11 (D): C 178.299 178.299 177.100 1.199 RESID 11 (D): CA 52.821 52.821 53.403 -0.582 RESID 11 (D): CB 41.114 41.114 42.099 -0.985 RESID 11 (D): H 8.801 8.801 9.114 -0.313 RESID 12 (G): N 112.353 112.353 108.007 4.346 RESID 12 (G): C 173.284 173.284 173.571 -0.287 RESID 12 (G): CA 45.624 45.624 45.098 0.526 RESID 12 (G): H 10.293 10.293 8.449 1.844 RESID 13 (K): N 118.118 118.118 116.512 1.606 RESID 13 (K): HA 4.659 4.659 4.589 0.070 RESID 13 (K): C 175.595 175.595 174.288 1.307 RESID 13 (K): CA 53.758 53.758 55.352 -1.594 RESID 13 (K): CB 36.339 36.339 35.424 0.915 RESID 13 (K): H 7.848 7.848 8.123 -0.275 RESID 14 (V): N 126.591 126.591 121.034 5.557 RESID 14 (V): HA 4.755 4.755 4.522 0.233 RESID 14 (V): C 175.052 175.052 174.946 0.106 RESID 14 (V): CA 62.070 62.070 61.446 0.624 RESID 14 (V): CB 31.455 31.455 31.856 -0.401 RESID 14 (V): H 9.109 9.109 8.425 0.684 RESID 15 (N): N 126.287 126.287 124.965 1.322 RESID 15 (N): HA 4.815 4.815 4.997 -0.182 RESID 15 (N): C 176.340 176.340 176.417 -0.077 RESID 15 (N): CA 52.275 52.275 51.600 0.675 RESID 15 (N): CB 39.220 39.220 41.892 -2.672 RESID 15 (N): H 10.071 10.071 9.512 0.559 RESID 16 (S): N 113.168 113.168 116.221 -3.053 RESID 16 (S): HA 4.047 4.047 4.202 -0.155 RESID 16 (S): C 176.197 176.197 175.945 0.252 RESID 16 (S): CA 62.681 62.681 61.629 1.052 RESID 16 (S): CB 62.681 62.681 62.535 0.146 RESID 16 (S): H 8.825 8.825 8.786 0.039 RESID 17 (T): N 119.391 119.391 115.121 4.270 RESID 17 (T): HA 3.983 3.983 4.101 -0.118 RESID 17 (T): C 177.149 177.149 176.369 0.780 RESID 17 (T): CA 66.791 66.791 65.785 1.006 RESID 17 (T): CB 67.757 67.757 68.305 -0.548 RESID 17 (T): H 7.946 7.946 8.253 -0.307 RESID 18 (D): N 120.318 120.318 121.153 -0.835 RESID 18 (D): HA 4.370 4.370 4.475 -0.105 RESID 18 (D): C 177.168 177.168 177.884 -0.716 RESID 18 (D): CA 58.914 58.914 57.481 1.433 RESID 18 (D): CB 42.162 42.162 40.620 1.542 RESID 18 (D): H 7.995 7.995 7.953 0.042 RESID 19 (A): N 120.191 120.191 123.707 -3.516 RESID 19 (A): HA 4.048 4.048 4.046 0.002 RESID 19 (A): C 179.549 179.549 179.314 0.235 RESID 19 (A): CA 55.413 55.413 55.308 0.105 RESID 19 (A): CB 17.313 17.313 18.419 -1.106 RESID 19 (A): H 7.085 7.085 7.321 -0.236 RESID 20 (V): N 120.613 120.613 118.145 2.468 RESID 20 (V): HA 3.611 3.611 3.691 -0.080 RESID 20 (V): C 178.153 178.153 177.283 0.870 RESID 20 (V): CA 66.767 66.767 65.225 1.542 RESID 20 (V): CB 31.868 31.868 31.769 0.099 RESID 20 (V): H 7.835 7.835 7.678 0.157 RESID 21 (A): N 121.767 121.767 122.771 -1.004 RESID 21 (A): HA 4.062 4.062 4.053 0.009 RESID 21 (A): C 179.298 179.298 179.572 -0.274 RESID 21 (A): CA 55.244 55.244 55.239 0.005 RESID 21 (A): CB 17.789 17.789 18.216 -0.427 RESID 21 (A): H 7.804 7.804 7.620 0.184 RESID 22 (L): N 117.555 117.555 119.580 -2.025 RESID 22 (L): HA 4.146 4.146 4.045 0.101 RESID 22 (L): C 177.914 177.914 178.474 -0.560 RESID 22 (L): CA 57.693 57.693 57.626 0.067 RESID 22 (L): CB 41.515 41.515 41.654 -0.139 RESID 22 (L): H 8.619 8.619 8.205 0.414 RESID 23 (K): N 120.335 120.335 118.796 1.539 RESID 23 (K): HA 3.919 3.919 3.952 -0.033 RESID 23 (K): C 177.731 177.731 179.149 -1.418 RESID 23 (K): CA 60.337 60.337 59.636 0.701 RESID 23 (K): CB 32.098 32.098 32.173 -0.075 RESID 23 (K): H 8.230 8.230 7.649 0.581 RESID 24 (R): N 116.831 116.831 117.218 -0.387 RESID 24 (R): HA 3.959 3.959 4.097 -0.138 RESID 24 (R): C 178.616 178.616 178.361 0.255 RESID 24 (R): CA 59.957 59.957 59.285 0.672 RESID 24 (R): CB 29.563 29.563 30.061 -0.498 RESID 24 (R): H 7.927 7.927 7.616 0.311 RESID 25 (Y): N 120.960 120.960 121.161 -0.201 RESID 25 (Y): HA 4.210 4.210 4.283 -0.073 RESID 25 (Y): C 179.465 179.465 178.418 1.047 RESID 25 (Y): CA 61.845 61.845 61.419 0.426 RESID 25 (Y): CB 39.065 39.065 38.433 0.632 RESID 25 (Y): H 8.321 8.321 7.553 0.768 RESID 26 (V): N 120.405 120.405 119.729 0.676 RESID 26 (V): HA 3.774 3.774 3.751 0.023 RESID 26 (V): C 177.826 177.826 177.341 0.485 RESID 26 (V): CA 65.440 65.440 65.524 -0.084 RESID 26 (V): CB 31.557 31.557 31.899 -0.342 RESID 26 (V): H 8.803 8.803 7.966 0.837 RESID 27 (L): N 119.247 119.247 118.084 1.163 RESID 27 (L): HA 4.276 4.276 4.298 -0.022 RESID 27 (L): C 176.753 176.753 176.093 0.660 RESID 27 (L): CA 55.675 55.675 54.801 0.874 RESID 27 (L): CB 41.593 41.593 42.219 -0.626 RESID 27 (L): H 7.898 7.898 7.481 0.417 RESID 28 (R): N 116.082 116.082 118.190 -2.108 RESID 28 (R): HA 4.114 4.114 3.867 0.247 RESID 28 (R): C 176.521 176.521 175.980 0.541 RESID 28 (R): CA 56.154 56.154 56.737 -0.583 RESID 28 (R): CB 27.471 27.471 26.963 0.508 RESID 28 (R): H 7.993 7.993 7.515 0.478 RESID 29 (S): N 113.579 113.579 114.174 -0.595 RESID 29 (S): HA 4.305 4.305 4.500 -0.195 RESID 29 (S): C 175.368 175.368 174.311 1.057 RESID 29 (S): CA 59.699 59.699 58.819 0.880 RESID 29 (S): CB 63.908 63.908 63.473 0.435 RESID 29 (S): H 8.094 8.094 8.096 -0.002 RESID 30 (G): N 109.920 109.920 109.568 0.352 RESID 30 (G): C 174.115 174.115 173.856 0.259 RESID 30 (G): CA 45.771 45.771 45.379 0.392 RESID 30 (G): H 8.577 8.577 8.200 0.377 RESID 31 (I): N 119.084 119.084 119.832 -0.748 RESID 31 (I): HA 4.358 4.358 4.316 0.042 RESID 31 (I): C 174.392 174.392 174.924 -0.532 RESID 31 (I): CA 60.246 60.246 60.490 -0.244 RESID 31 (I): CB 39.579 39.579 39.404 0.175 RESID 31 (I): H 7.387 7.387 7.859 -0.472 RESID 32 (S): N 120.582 120.582 124.503 -3.921 RESID 32 (S): HA 4.845 4.845 4.832 0.013 RESID 32 (S): C 173.891 173.891 174.042 -0.151 RESID 32 (S): CA 57.603 57.603 58.564 -0.961 RESID 32 (S): CB 63.849 63.849 63.377 0.472 RESID 32 (S): H 8.339 8.339 8.667 -0.328 RESID 33 (I): N 116.629 116.629 120.488 -3.859 RESID 33 (I): HA 4.633 4.633 4.555 0.078 RESID 33 (I): C 174.195 174.195 174.208 -0.013 RESID 33 (I): CA 59.112 59.112 59.130 -0.018 RESID 33 (I): CB 42.582 42.582 40.671 1.911 RESID 33 (I): H 7.873 7.873 8.105 -0.232 RESID 34 (N): N 118.342 118.342 121.170 -2.828 RESID 34 (N): HA 4.736 4.736 4.942 -0.206 RESID 34 (N): C 176.217 176.217 176.224 -0.007 RESID 34 (N): CA 52.186 52.186 52.377 -0.191 RESID 34 (N): CB 36.499 36.499 37.915 -1.416 RESID 34 (N): H 8.839 8.839 8.357 0.482 RESID 35 (T): N 116.120 116.120 116.721 -0.601 RESID 35 (T): HA 3.559 3.559 3.854 -0.295 RESID 35 (T): C 177.347 177.347 176.159 1.188 RESID 35 (T): CA 64.686 64.686 66.259 -1.573 RESID 35 (T): CB 67.758 67.758 68.913 -1.155 RESID 35 (T): H 7.939 7.939 7.966 -0.027 RESID 36 (D): N 123.528 123.528 121.554 1.974 RESID 36 (D): HA 4.420 4.420 4.413 0.007 RESID 36 (D): C 177.752 177.752 177.516 0.236 RESID 36 (D): CA 57.074 57.074 57.366 -0.292 RESID 36 (D): CB 39.898 39.898 40.702 -0.804 RESID 36 (D): H 7.980 7.980 8.843 -0.863 RESID 37 (N): N 115.690 115.690 116.687 -0.997 RESID 37 (N): HA 4.266 4.266 4.667 -0.401 RESID 37 (N): C 175.589 175.589 177.118 -1.529 RESID 37 (N): CA 52.560 52.560 55.100 -2.540 RESID 37 (N): CB 37.963 37.963 38.427 -0.464 RESID 37 (N): H 7.251 7.251 8.200 -0.949 RESID 38 (A): N 119.560 119.560 123.263 -3.703 RESID 38 (A): HA 4.080 4.080 4.027 0.053 RESID 38 (A): C 173.638 173.638 177.411 -3.773 RESID 38 (A): CA 52.220 52.220 54.031 -1.811 RESID 38 (A): CB 22.871 22.871 18.732 4.139 RESID 38 (A): H 7.142 7.142 8.351 -1.209 RESID 39 (D): N 115.003 115.003 119.673 -4.670 RESID 39 (D): HA 4.940 4.940 4.665 0.275 RESID 39 (D): C 177.163 177.163 177.042 0.121 RESID 39 (D): CA 52.171 52.171 54.828 -2.657 RESID 39 (D): CB 38.946 38.946 39.982 -1.036 RESID 39 (D): H 7.096 7.096 7.723 -0.627 RESID 40 (L): N 123.245 123.245 125.111 -1.866 RESID 40 (L): HA 4.071 4.071 4.246 -0.175 RESID 40 (L): C 175.865 175.865 177.906 -2.041 RESID 40 (L): CA 56.593 56.593 56.613 -0.020 RESID 40 (L): CB 41.929 41.929 42.283 -0.354 RESID 40 (L): H 8.572 8.572 8.167 0.405 RESID 41 (N): N 112.723 112.723 114.777 -2.054 RESID 41 (N): HA 4.999 4.999 4.899 0.100 RESID 41 (N): C 173.846 173.846 175.411 -1.565 RESID 41 (N): CA 51.233 51.233 52.037 -0.804 RESID 41 (N): CB 37.395 37.395 39.381 -1.986 RESID 41 (N): H 8.004 8.004 8.000 0.004 RESID 42 (E): N 115.798 115.798 115.352 0.446 RESID 42 (E): HA 3.952 3.952 4.268 -0.316 RESID 42 (E): C 175.172 175.172 175.537 -0.365 RESID 42 (E): CA 57.351 57.351 57.363 -0.012 RESID 42 (E): CB 28.221 28.221 27.205 1.016 RESID 42 (E): H 7.642 7.642 8.613 -0.971 RESID 43 (D): N 117.453 117.453 118.102 -0.649 RESID 43 (D): HA 4.839 4.839 4.514 0.325 RESID 43 (D): C 178.129 178.129 177.751 0.378 RESID 43 (D): CA 52.638 52.638 54.076 -1.438 RESID 43 (D): CB 41.214 41.214 41.096 0.118 RESID 43 (D): H 8.473 8.473 8.784 -0.311 RESID 44 (G): N 112.490 112.490 107.701 4.789 RESID 44 (G): C 173.717 173.717 173.736 -0.019 RESID 44 (G): CA 45.317 45.317 44.889 0.428 RESID 44 (G): H 10.139 10.139 8.345 1.794 RESID 45 (R): N 118.154 118.154 118.668 -0.514 RESID 45 (R): HA 4.788 4.788 4.693 0.095 RESID 45 (R): C 175.602 175.602 174.440 1.162 RESID 45 (R): CA 53.832 53.832 54.670 -0.838 RESID 45 (R): CB 33.664 33.664 33.128 0.536 RESID 45 (R): H 7.994 7.994 8.641 -0.647 RESID 46 (V): N 126.392 126.392 123.175 3.217 RESID 46 (V): HA 4.790 4.790 4.244 0.546 RESID 46 (V): C 174.644 174.644 175.261 -0.617 RESID 46 (V): CA 61.729 61.729 62.383 -0.654 RESID 46 (V): CB 31.666 31.666 30.552 1.115 RESID 46 (V): H 9.115 9.115 8.535 0.580 RESID 47 (N): N 126.737 126.737 126.588 0.149 RESID 47 (N): HA 4.875 4.875 4.970 -0.095 RESID 47 (N): C 176.467 176.467 175.656 0.811 RESID 47 (N): CA 52.040 52.040 51.264 0.776 RESID 47 (N): CB 39.187 39.187 39.241 -0.054 RESID 47 (N): H 10.077 10.077 8.397 1.680 RESID 48 (S): N 113.409 113.409 114.621 -1.212 RESID 48 (S): HA 4.086 4.086 4.165 -0.079 RESID 48 (S): C 176.671 176.671 176.038 0.633 RESID 48 (S): CA 62.375 62.375 62.027 0.348 RESID 48 (S): CB 62.375 62.375 63.010 -0.635 RESID 48 (S): H 8.936 8.936 8.830 0.106 RESID 49 (T): N 121.885 121.885 118.260 3.625 RESID 49 (T): HA 4.112 4.112 3.943 0.169 RESID 49 (T): C 177.320 177.320 176.537 0.783 RESID 49 (T): CA 66.713 66.713 66.331 0.382 RESID 49 (T): CB 67.787 67.787 68.286 -0.499 RESID 49 (T): H 8.124 8.124 8.168 -0.044 RESID 50 (D): N 120.401 120.401 122.611 -2.210 RESID 50 (D): HA 4.370 4.370 4.330 0.040 RESID 50 (D): C 177.033 177.033 178.413 -1.380 RESID 50 (D): CA 58.820 58.820 58.047 0.773 RESID 50 (D): CB 41.708 41.708 40.371 1.337 RESID 50 (D): H 7.560 7.560 7.922 -0.362 RESID 51 (L): N 118.174 118.174 121.333 -3.159 RESID 51 (L): HA 4.188 4.188 4.023 0.165 RESID 51 (L): C 177.441 177.441 178.583 -1.142 RESID 51 (L): CA 58.137 58.137 57.935 0.202 RESID 51 (L): CB 41.847 41.847 41.314 0.533 RESID 51 (L): H 7.134 7.134 7.451 -0.317 RESID 52 (G): N 105.596 105.596 107.082 -1.486 RESID 52 (G): C 176.764 176.764 176.094 0.670 RESID 52 (G): CA 47.642 47.642 47.287 0.355 RESID 52 (G): H 8.034 8.034 8.161 -0.127 RESID 53 (I): N 122.043 122.043 122.935 -0.892 RESID 53 (I): HA 3.449 3.449 3.531 -0.082 RESID 53 (I): C 177.112 177.112 177.759 -0.647 RESID 53 (I): CA 65.388 65.388 65.034 0.354 RESID 53 (I): CB 38.258 38.258 37.657 0.601 RESID 53 (I): H 7.611 7.611 7.798 -0.187 RESID 54 (L): N 120.787 120.787 120.822 -0.035 RESID 54 (L): HA 3.941 3.941 3.991 -0.050 RESID 54 (L): C 175.340 175.340 178.592 -3.252 RESID 54 (L): CA 58.195 58.195 58.035 0.160 RESID 54 (L): CB 41.221 41.221 41.005 0.215 RESID 54 (L): H 8.323 8.323 7.879 0.444 RESID 55 (K): N 116.833 116.833 119.489 -2.656 RESID 55 (K): HA 3.884 3.884 3.958 -0.074 RESID 55 (K): C 179.067 179.067 179.218 -0.151 RESID 55 (K): CA 60.651 60.651 59.709 0.942 RESID 55 (K): CB 32.009 32.009 32.405 -0.396 RESID 55 (K): H 8.356 8.356 7.855 0.501 RESID 56 (R): N 117.092 117.092 118.305 -1.213 RESID 56 (R): HA 3.916 3.916 3.995 -0.079 RESID 56 (R): C 178.223 178.223 178.536 -0.313 RESID 56 (R): CA 60.351 60.351 59.205 1.146 RESID 56 (R): CB 30.780 30.780 30.186 0.594 RESID 56 (R): H 7.543 7.543 8.342 -0.799 RESID 57 (Y): N 122.187 122.187 121.887 0.300 RESID 57 (Y): HA 4.392 4.392 4.598 -0.206 RESID 57 (Y): C 180.009 180.009 178.430 1.579 RESID 57 (Y): CA 61.579 61.579 60.857 0.722 RESID 57 (Y): CB 38.836 38.836 38.508 0.328 RESID 57 (Y): H 8.592 8.592 8.215 0.377 RESID 58 (I): N 122.825 122.825 116.919 5.906 RESID 58 (I): HA 3.680 3.680 3.789 -0.109 RESID 58 (I): C 178.186 178.186 176.661 1.525 RESID 58 (I): CA 64.768 64.768 63.031 1.737 RESID 58 (I): CB 37.720 37.720 38.232 -0.512 RESID 58 (I): H 8.779 8.779 7.705 1.074 RESID 59 (L): N 118.552 118.552 119.675 -1.123 RESID 59 (L): HA 4.223 4.223 4.361 -0.138 RESID 59 (L): C 175.937 175.937 175.791 0.146 RESID 59 (L): CA 55.512 55.512 53.937 1.575 RESID 59 (L): CB 42.426 42.426 41.408 1.018 RESID 59 (L): H 7.539 7.539 7.482 0.057 RESID 60 (K): N 113.650 113.650 117.832 -4.182 RESID 60 (K): HA 3.995 3.995 3.844 0.151 RESID 60 (K): C 176.535 176.535 176.204 0.331 RESID 60 (K): CA 57.291 57.291 57.832 -0.541 RESID 60 (K): CB 28.271 28.271 30.264 -1.993 RESID 60 (K): H 7.815 7.815 7.653 0.162 RESID 61 (E): N 117.535 117.535 116.209 1.326 RESID 61 (E): HA 4.144 4.144 4.336 -0.192 RESID 61 (E): C 176.992 176.992 176.768 0.224 RESID 61 (E): CA 57.689 57.689 57.526 0.163 RESID 61 (E): CB 30.692 30.692 30.972 -0.280 RESID 61 (E): H 8.438 8.438 7.973 0.465 RESID 62 (I): N 112.102 112.102 115.333 -3.231 RESID 62 (I): HA 4.383 4.383 4.500 -0.117 RESID 62 (I): C 175.425 175.425 174.492 0.933 RESID 62 (I): CA 59.926 59.926 60.556 -0.631 RESID 62 (I): CB 41.748 41.748 40.276 1.472 RESID 62 (I): H 6.867 6.867 7.375 -0.508 RESID 63 (D): N 119.719 119.719 123.440 -3.721 RESID 63 (D): HA 4.674 4.674 4.837 -0.163 RESID 63 (D): C 176.202 176.202 176.065 0.137 RESID 63 (D): CA 54.818 54.818 53.403 1.415 RESID 63 (D): CB 42.217 42.217 41.542 0.675 RESID 63 (D): H 8.561 8.561 8.823 -0.262 RESID 64 (T): N 113.289 113.289 117.151 -3.862 RESID 64 (T): HA 4.712 4.712 4.560 0.152 RESID 64 (T): C 170.854 170.854 172.936 -2.082 RESID 64 (T): CA 61.269 61.269 62.448 -1.179 RESID 64 (T): CB 71.993 71.993 68.930 3.063 RESID 64 (T): H 7.410 7.410 7.767 -0.357 RESID 65 (L): N 121.012 121.012 126.916 -5.904 RESID 65 (L): HA 4.229 4.229 4.739 -0.510 RESID 65 (L): C 174.763 174.763 175.161 -0.398 RESID 65 (L): CA 51.635 51.635 51.800 -0.165 RESID 65 (L): CB 44.520 44.520 43.058 1.462 RESID 65 (L): H 7.877 7.877 8.475 -0.598 RESID 66 (P): HA 3.992 3.992 4.197 -0.205 RESID 66 (P): C 174.419 174.419 175.086 -0.667 RESID 66 (P): CA 62.310 62.310 62.154 0.156 RESID 66 (P): CB 35.226 35.226 32.316 2.910 RESID 67 (Y): N 122.616 122.616 121.087 1.529 RESID 67 (Y): HA 4.656 4.656 4.303 0.353 RESID 67 (Y): C 174.446 174.446 175.937 -1.491 RESID 67 (Y): CA 58.011 58.011 57.919 0.092 RESID 67 (Y): CB 41.081 41.081 38.890 2.191 RESID 67 (Y): H 8.662 8.662 7.971 0.691 RESID 68 (K): N 126.223 126.223 129.407 -3.184 RESID 68 (K): HA 4.268 4.268 4.040 0.228 RESID 68 (K): C 174.748 174.748 175.220 -0.472 RESID 68 (K): CA 55.603 55.603 56.691 -1.087 RESID 68 (K): CB 32.770 32.770 31.480 1.290 RESID 68 (K): H 8.112 8.112 8.457 -0.344 N HA C CA CB H RESID 3 (K): -0.855 -0.276 -0.202 0.283 1.214 -0.095 RESID 4 (L): 2.519 0.170 0.036 0.467 -5.591 -0.112 RESID 5 (Y): 4.637 -1.030 -1.479 4.153 1.501 -0.364 RESID 6 (G): -5.870 ----- -1.194 0.512 ----- -0.015 RESID 7 (D): -5.153 0.432 0.357 -1.226 -0.379 -0.147 RESID 8 (V): 0.110 -0.003 -1.239 -0.626 -0.794 0.043 RESID 9 (N): -0.665 0.406 -0.702 -2.125 -0.619 -0.018 RESID 10 (D): -3.408 -0.126 -0.678 1.040 0.509 -0.551 RESID 11 (D): 1.726 0.151 1.199 -0.582 -0.985 -0.313 RESID 12 (G): 4.346 ----- -0.287 0.526 ----- 1.844 RESID 13 (K): 1.606 0.070 1.307 -1.594 0.915 -0.275 RESID 14 (V): 5.557 0.233 0.106 0.624 -0.401 0.684 RESID 15 (N): 1.322 -0.182 -0.077 0.675 -2.672 0.559 RESID 16 (S): -3.053 -0.155 0.252 1.052 0.146 0.039 RESID 17 (T): 4.270 -0.118 0.780 1.006 -0.548 -0.307 RESID 18 (D): -0.835 -0.105 -0.716 1.433 1.542 0.042 RESID 19 (A): -3.516 0.002 0.235 0.105 -1.106 -0.236 RESID 20 (V): 2.468 -0.080 0.870 1.542 0.099 0.157 RESID 21 (A): -1.004 0.009 -0.274 0.005 -0.427 0.184 RESID 22 (L): -2.025 0.101 -0.560 0.067 -0.139 0.414 RESID 23 (K): 1.539 -0.033 -1.418 0.701 -0.075 0.581 RESID 24 (R): -0.387 -0.138 0.255 0.672 -0.498 0.311 RESID 25 (Y): -0.201 -0.073 1.047 0.426 0.632 0.768 RESID 26 (V): 0.676 0.023 0.485 -0.084 -0.342 0.837 RESID 27 (L): 1.163 -0.022 0.660 0.874 -0.626 0.417 RESID 28 (R): -2.108 0.247 0.541 -0.583 0.508 0.478 RESID 29 (S): -0.595 -0.195 1.057 0.880 0.435 -0.002 RESID 30 (G): 0.352 ----- 0.259 0.392 ----- 0.377 RESID 31 (I): -0.748 0.042 -0.532 -0.244 0.175 -0.472 RESID 32 (S): -3.921 0.013 -0.151 -0.961 0.472 -0.328 RESID 33 (I): -3.859 0.078 -0.013 -0.018 1.911 -0.232 RESID 34 (N): -2.828 -0.206 -0.007 -0.191 -1.416 0.482 RESID 35 (T): -0.601 -0.295 1.188 -1.573 -1.155 -0.027 RESID 36 (D): 1.974 0.007 0.236 -0.292 -0.804 -0.863 RESID 37 (N): -0.997 -0.401 -1.529 -2.540 -0.464 -0.949 RESID 38 (A): -3.703 0.053 -3.773 -1.811 4.139 -1.209 RESID 39 (D): -4.670 0.275 0.121 -2.657 -1.036 -0.627 RESID 40 (L): -1.866 -0.175 -2.041 -0.020 -0.354 0.405 RESID 41 (N): -2.054 0.100 -1.565 -0.804 -1.986 0.004 RESID 42 (E): 0.446 -0.316 -0.365 -0.012 1.016 -0.971 RESID 43 (D): -0.649 0.325 0.378 -1.438 0.118 -0.311 RESID 44 (G): 4.789 ----- -0.019 0.428 ----- 1.794 RESID 45 (R): -0.514 0.095 1.162 -0.838 0.536 -0.647 RESID 46 (V): 3.217 0.546 -0.617 -0.654 1.115 0.580 RESID 47 (N): 0.149 -0.095 0.811 0.776 -0.054 1.680 RESID 48 (S): -1.212 -0.079 0.633 0.348 -0.635 0.106 RESID 49 (T): 3.625 0.169 0.783 0.382 -0.499 -0.044 RESID 50 (D): -2.210 0.040 -1.380 0.773 1.337 -0.362 RESID 51 (L): -3.159 0.165 -1.142 0.202 0.533 -0.317 RESID 52 (G): -1.486 ----- 0.670 0.355 ----- -0.127 RESID 53 (I): -0.892 -0.082 -0.647 0.354 0.601 -0.187 RESID 54 (L): -0.035 -0.050 -3.252 0.160 0.215 0.444 RESID 55 (K): -2.656 -0.074 -0.151 0.942 -0.396 0.501 RESID 56 (R): -1.213 -0.079 -0.313 1.146 0.594 -0.799 RESID 57 (Y): 0.300 -0.206 1.579 0.722 0.328 0.377 RESID 58 (I): 5.906 -0.109 1.525 1.737 -0.512 1.074 RESID 59 (L): -1.123 -0.138 0.146 1.575 1.018 0.057 RESID 60 (K): -4.182 0.151 0.331 -0.541 -1.993 0.162 RESID 61 (E): 1.326 -0.192 0.224 0.163 -0.280 0.465 RESID 62 (I): -3.231 -0.117 0.933 -0.631 1.472 -0.508 RESID 63 (D): -3.721 -0.163 0.137 1.415 0.675 -0.262 RESID 64 (T): -3.862 0.152 -2.082 -1.179 3.063 -0.357 RESID 65 (L): -5.904 -0.510 -0.398 -0.165 1.462 -0.598 RESID 66 (P): ----- -0.205 -0.667 0.156 2.910 ----- RESID 67 (Y): 1.529 0.353 -1.491 0.092 2.191 0.691 RESID 68 (K): -3.184 0.228 -0.472 -1.087 1.290 -0.344 DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 66 Average Difference: 0.577 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 72 Average Difference: -0.011 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 67 Average Difference: 0.144 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 67 Average Difference: -0.077 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 62 Average Difference: -0.130 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 66 Average Difference: -0.064 +/- 0.609 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.932 0.768 RESID 2 (T): HA 4.313 4.313 4.268 0.045 RESID 2 (T): C 173.968 173.968 174.573 -0.605 RESID 2 (T): CA 62.326 62.326 61.873 0.453 RESID 2 (T): CB 70.154 70.154 69.667 0.487 RESID 2 (T): H 8.657 8.657 8.096 0.561 RESID 3 (K): N 125.500 125.500 125.357 0.143 RESID 3 (K): HA 4.065 4.065 4.379 -0.314 RESID 3 (K): C 174.926 174.926 175.377 -0.451 RESID 3 (K): CA 56.839 56.839 56.079 0.760 RESID 3 (K): CB 32.777 32.777 31.723 1.054 RESID 3 (K): H 8.318 8.318 8.380 -0.062 RESID 4 (L): N 127.473 127.473 125.346 2.127 RESID 4 (L): HA 4.483 4.483 4.313 0.170 RESID 4 (L): C 174.734 174.734 175.378 -0.644 RESID 4 (L): CA 53.259 53.259 53.884 -0.625 RESID 4 (L): CB 40.929 40.929 44.786 -3.857 RESID 4 (L): H 7.726 7.726 7.720 0.006 RESID 5 (Y): N 123.074 123.074 124.808 -1.734 RESID 5 (Y): HA 3.623 3.623 4.285 -0.662 RESID 5 (Y): C 175.406 175.406 177.000 -1.594 RESID 5 (Y): CA 61.812 61.812 57.851 3.961 RESID 5 (Y): CB 39.110 39.110 36.974 2.136 RESID 5 (Y): H 7.816 7.816 8.401 -0.585 RESID 6 (G): N 108.614 108.614 114.301 -5.687 RESID 6 (G): C 172.585 172.585 172.873 -0.288 RESID 6 (G): CA 45.387 45.387 44.947 0.440 RESID 6 (G): H 8.915 8.915 8.305 0.610 RESID 7 (D): N 118.023 118.023 120.726 -2.703 RESID 7 (D): HA 4.984 4.984 5.395 -0.411 RESID 7 (D): C 177.806 177.806 176.965 0.841 RESID 7 (D): CA 52.192 52.192 51.729 0.463 RESID 7 (D): CB 39.150 39.150 41.576 -2.426 RESID 7 (D): H 7.976 7.976 7.590 0.386 RESID 8 (V): N 120.293 120.293 119.866 0.427 RESID 8 (V): HA 3.983 3.983 4.095 -0.112 RESID 8 (V): C 175.717 175.717 176.628 -0.911 RESID 8 (V): CA 63.446 63.446 63.765 -0.319 RESID 8 (V): CB 31.271 31.271 31.485 -0.214 RESID 8 (V): H 8.156 8.156 7.839 0.317 RESID 9 (N): N 115.226 115.226 117.091 -1.865 RESID 9 (N): HA 4.989 4.989 4.606 0.383 RESID 9 (N): C 174.626 174.626 175.311 -0.685 RESID 9 (N): CA 50.950 50.950 52.983 -2.033 RESID 9 (N): CB 37.701 37.701 38.380 -0.680 RESID 9 (N): H 8.008 8.008 8.088 -0.080 RESID 10 (D): N 115.600 115.600 117.554 -1.954 RESID 10 (D): HA 4.436 4.436 4.488 -0.052 RESID 10 (D): C 175.125 175.125 175.363 -0.238 RESID 10 (D): CA 56.235 56.235 55.464 0.771 RESID 10 (D): CB 40.200 40.200 39.579 0.621 RESID 10 (D): H 7.374 7.374 8.142 -0.768 RESID 11 (D): N 118.402 118.402 117.411 0.991 RESID 11 (D): HA 4.817 4.817 4.672 0.145 RESID 11 (D): C 178.299 178.299 177.472 0.827 RESID 11 (D): CA 52.821 52.821 53.630 -0.809 RESID 11 (D): CB 41.114 41.114 41.584 -0.470 RESID 11 (D): H 8.801 8.801 8.463 0.338 RESID 12 (G): N 112.353 112.353 107.440 4.913 RESID 12 (G): C 173.284 173.284 173.924 -0.640 RESID 12 (G): CA 45.624 45.624 44.965 0.659 RESID 12 (G): H 10.293 10.293 8.555 1.738 RESID 13 (K): N 118.118 118.118 119.393 -1.275 RESID 13 (K): HA 4.659 4.659 4.497 0.162 RESID 13 (K): C 175.595 175.595 174.936 0.659 RESID 13 (K): CA 53.758 53.758 55.396 -1.638 RESID 13 (K): CB 36.339 36.339 36.138 0.201 RESID 13 (K): H 7.848 7.848 8.886 -1.038 RESID 14 (V): N 126.591 126.591 125.536 1.055 RESID 14 (V): HA 4.755 4.755 4.152 0.603 RESID 14 (V): C 175.052 175.052 175.163 -0.111 RESID 14 (V): CA 62.070 62.070 62.421 -0.351 RESID 14 (V): CB 31.455 31.455 30.959 0.496 RESID 14 (V): H 9.109 9.109 8.543 0.566 RESID 15 (N): N 126.287 126.287 126.470 -0.183 RESID 15 (N): HA 4.815 4.815 4.917 -0.102 RESID 15 (N): C 176.340 176.340 176.226 0.114 RESID 15 (N): CA 52.275 52.275 51.760 0.515 RESID 15 (N): CB 39.220 39.220 41.705 -2.485 RESID 15 (N): H 10.071 10.071 8.273 1.798 RESID 16 (S): N 113.168 113.168 116.192 -3.024 RESID 16 (S): HA 4.047 4.047 4.318 -0.271 RESID 16 (S): C 176.197 176.197 175.974 0.223 RESID 16 (S): CA 62.681 62.681 61.426 1.255 RESID 16 (S): CB 62.681 62.681 62.962 -0.281 RESID 16 (S): H 8.825 8.825 8.824 0.001 RESID 17 (T): N 119.391 119.391 116.684 2.707 RESID 17 (T): HA 3.983 3.983 4.072 -0.089 RESID 17 (T): C 177.149 177.149 176.407 0.742 RESID 17 (T): CA 66.791 66.791 66.358 0.433 RESID 17 (T): CB 67.757 67.757 68.471 -0.714 RESID 17 (T): H 7.946 7.946 8.181 -0.235 RESID 18 (D): N 120.318 120.318 121.552 -1.234 RESID 18 (D): HA 4.370 4.370 4.509 -0.139 RESID 18 (D): C 177.168 177.168 177.562 -0.394 RESID 18 (D): CA 58.914 58.914 57.558 1.356 RESID 18 (D): CB 42.162 42.162 40.196 1.966 RESID 18 (D): H 7.995 7.995 7.849 0.146 RESID 19 (A): N 120.191 120.191 123.159 -2.968 RESID 19 (A): HA 4.048 4.048 4.048 0.000 RESID 19 (A): C 179.549 179.549 179.156 0.393 RESID 19 (A): CA 55.413 55.413 55.181 0.232 RESID 19 (A): CB 17.313 17.313 18.612 -1.299 RESID 19 (A): H 7.085 7.085 7.500 -0.415 RESID 20 (V): N 120.613 120.613 118.802 1.811 RESID 20 (V): HA 3.611 3.611 3.712 -0.101 RESID 20 (V): C 178.153 178.153 177.252 0.901 RESID 20 (V): CA 66.767 66.767 64.966 1.801 RESID 20 (V): CB 31.868 31.868 31.571 0.297 RESID 20 (V): H 7.835 7.835 7.464 0.371 RESID 21 (A): N 121.767 121.767 122.812 -1.045 RESID 21 (A): HA 4.062 4.062 4.093 -0.031 RESID 21 (A): C 179.298 179.298 179.610 -0.312 RESID 21 (A): CA 55.244 55.244 55.351 -0.107 RESID 21 (A): CB 17.789 17.789 18.190 -0.401 RESID 21 (A): H 7.804 7.804 7.793 0.011 RESID 22 (L): N 117.555 117.555 119.379 -1.824 RESID 22 (L): HA 4.146 4.146 4.047 0.099 RESID 22 (L): C 177.914 177.914 178.340 -0.426 RESID 22 (L): CA 57.693 57.693 57.512 0.181 RESID 22 (L): CB 41.515 41.515 41.579 -0.064 RESID 22 (L): H 8.619 8.619 7.995 0.624 RESID 23 (K): N 120.335 120.335 119.589 0.746 RESID 23 (K): HA 3.919 3.919 3.991 -0.072 RESID 23 (K): C 177.731 177.731 179.104 -1.373 RESID 23 (K): CA 60.337 60.337 59.771 0.566 RESID 23 (K): CB 32.098 32.098 32.258 -0.160 RESID 23 (K): H 8.230 8.230 7.690 0.540 RESID 24 (R): N 116.831 116.831 118.078 -1.247 RESID 24 (R): HA 3.959 3.959 4.001 -0.042 RESID 24 (R): C 178.616 178.616 178.443 0.173 RESID 24 (R): CA 59.957 59.957 59.410 0.547 RESID 24 (R): CB 29.563 29.563 30.049 -0.486 RESID 24 (R): H 7.927 7.927 7.993 -0.066 RESID 25 (Y): N 120.960 120.960 121.428 -0.468 RESID 25 (Y): HA 4.210 4.210 4.186 0.024 RESID 25 (Y): C 179.465 179.465 178.393 1.072 RESID 25 (Y): CA 61.845 61.845 61.625 0.220 RESID 25 (Y): CB 39.065 39.065 38.452 0.613 RESID 25 (Y): H 8.321 8.321 7.612 0.709 RESID 26 (V): N 120.405 120.405 118.436 1.969 RESID 26 (V): HA 3.774 3.774 3.759 0.015 RESID 26 (V): C 177.826 177.826 177.579 0.247 RESID 26 (V): CA 65.440 65.440 65.737 -0.297 RESID 26 (V): CB 31.557 31.557 31.283 0.274 RESID 26 (V): H 8.803 8.803 7.827 0.976 RESID 27 (L): N 119.247 119.247 118.113 1.134 RESID 27 (L): HA 4.276 4.276 4.249 0.027 RESID 27 (L): C 176.753 176.753 176.192 0.561 RESID 27 (L): CA 55.675 55.675 54.993 0.682 RESID 27 (L): CB 41.593 41.593 42.379 -0.786 RESID 27 (L): H 7.898 7.898 7.554 0.344 RESID 28 (R): N 116.082 116.082 116.229 -0.147 RESID 28 (R): HA 4.114 4.114 3.853 0.261 RESID 28 (R): C 176.521 176.521 176.028 0.493 RESID 28 (R): CA 56.154 56.154 56.943 -0.789 RESID 28 (R): CB 27.471 27.471 26.755 0.716 RESID 28 (R): H 7.993 7.993 7.905 0.088 RESID 29 (S): N 113.579 113.579 115.671 -2.092 RESID 29 (S): HA 4.305 4.305 4.371 -0.066 RESID 29 (S): C 175.368 175.368 175.455 -0.087 RESID 29 (S): CA 59.699 59.699 60.227 -0.528 RESID 29 (S): CB 63.908 63.908 63.966 -0.058 RESID 29 (S): H 8.094 8.094 8.339 -0.245 RESID 30 (G): N 109.920 109.920 108.883 1.037 RESID 30 (G): C 174.115 174.115 173.739 0.376 RESID 30 (G): CA 45.771 45.771 44.594 1.177 RESID 30 (G): H 8.577 8.577 8.420 0.157 RESID 31 (I): N 119.084 119.084 119.991 -0.907 RESID 31 (I): HA 4.358 4.358 4.336 0.022 RESID 31 (I): C 174.392 174.392 175.127 -0.735 RESID 31 (I): CA 60.246 60.246 60.302 -0.056 RESID 31 (I): CB 39.579 39.579 38.994 0.585 RESID 31 (I): H 7.387 7.387 7.822 -0.435 RESID 32 (S): N 120.582 120.582 124.306 -3.724 RESID 32 (S): HA 4.845 4.845 4.682 0.163 RESID 32 (S): C 173.891 173.891 174.037 -0.146 RESID 32 (S): CA 57.603 57.603 59.039 -1.436 RESID 32 (S): CB 63.849 63.849 63.630 0.219 RESID 32 (S): H 8.339 8.339 8.674 -0.335 RESID 33 (I): N 116.629 116.629 119.647 -3.018 RESID 33 (I): HA 4.633 4.633 4.549 0.084 RESID 33 (I): C 174.195 174.195 174.113 0.082 RESID 33 (I): CA 59.112 59.112 58.855 0.257 RESID 33 (I): CB 42.582 42.582 40.770 1.812 RESID 33 (I): H 7.873 7.873 7.911 -0.038 RESID 34 (N): N 118.342 118.342 119.873 -1.531 RESID 34 (N): HA 4.736 4.736 4.994 -0.258 RESID 34 (N): C 176.217 176.217 176.067 0.150 RESID 34 (N): CA 52.186 52.186 52.418 -0.232 RESID 34 (N): CB 36.499 36.499 39.289 -2.791 RESID 34 (N): H 8.839 8.839 8.144 0.695 RESID 35 (T): N 116.120 116.120 117.467 -1.347 RESID 35 (T): HA 3.559 3.559 4.020 -0.461 RESID 35 (T): C 177.347 177.347 176.208 1.139 RESID 35 (T): CA 64.686 64.686 65.996 -1.310 RESID 35 (T): CB 67.758 67.758 69.029 -1.271 RESID 35 (T): H 7.939 7.939 8.383 -0.444 RESID 36 (D): N 123.528 123.528 122.039 1.489 RESID 36 (D): HA 4.420 4.420 4.338 0.082 RESID 36 (D): C 177.752 177.752 177.732 0.020 RESID 36 (D): CA 57.074 57.074 58.572 -1.498 RESID 36 (D): CB 39.898 39.898 40.736 -0.838 RESID 36 (D): H 7.980 7.980 8.814 -0.834 RESID 37 (N): N 115.690 115.690 116.284 -0.594 RESID 37 (N): HA 4.266 4.266 4.569 -0.303 RESID 37 (N): C 175.589 175.589 177.075 -1.486 RESID 37 (N): CA 52.560 52.560 54.859 -2.300 RESID 37 (N): CB 37.963 37.963 37.909 0.054 RESID 37 (N): H 7.251 7.251 8.322 -1.071 RESID 38 (A): N 119.560 119.560 122.969 -3.409 RESID 38 (A): HA 4.080 4.080 4.031 0.049 RESID 38 (A): C 173.638 173.638 177.350 -3.712 RESID 38 (A): CA 52.220 52.220 54.013 -1.793 RESID 38 (A): CB 22.871 22.871 18.743 4.128 RESID 38 (A): H 7.142 7.142 8.018 -0.876 RESID 39 (D): N 115.003 115.003 119.429 -4.426 RESID 39 (D): HA 4.940 4.940 4.489 0.451 RESID 39 (D): C 177.163 177.163 176.514 0.649 RESID 39 (D): CA 52.171 52.171 54.933 -2.762 RESID 39 (D): CB 38.946 38.946 39.748 -0.802 RESID 39 (D): H 7.096 7.096 7.894 -0.798 RESID 40 (L): N 123.245 123.245 124.545 -1.300 RESID 40 (L): HA 4.071 4.071 4.220 -0.149 RESID 40 (L): C 175.865 175.865 177.579 -1.714 RESID 40 (L): CA 56.593 56.593 56.087 0.506 RESID 40 (L): CB 41.929 41.929 42.356 -0.427 RESID 40 (L): H 8.572 8.572 7.954 0.618 RESID 41 (N): N 112.723 112.723 113.924 -1.201 RESID 41 (N): HA 4.999 4.999 4.967 0.032 RESID 41 (N): C 173.846 173.846 175.466 -1.620 RESID 41 (N): CA 51.233 51.233 52.234 -1.001 RESID 41 (N): CB 37.395 37.395 39.081 -1.686 RESID 41 (N): H 8.004 8.004 7.883 0.121 RESID 42 (E): N 115.798 115.798 114.621 1.177 RESID 42 (E): HA 3.952 3.952 4.260 -0.308 RESID 42 (E): C 175.172 175.172 175.556 -0.384 RESID 42 (E): CA 57.351 57.351 57.596 -0.245 RESID 42 (E): CB 28.221 28.221 27.404 0.817 RESID 42 (E): H 7.642 7.642 8.531 -0.889 RESID 43 (D): N 117.453 117.453 115.684 1.769 RESID 43 (D): HA 4.839 4.839 4.511 0.328 RESID 43 (D): C 178.129 178.129 177.240 0.889 RESID 43 (D): CA 52.638 52.638 53.941 -1.303 RESID 43 (D): CB 41.214 41.214 41.289 -0.075 RESID 43 (D): H 8.473 8.473 8.936 -0.463 RESID 44 (G): N 112.490 112.490 108.903 3.587 RESID 44 (G): C 173.717 173.717 173.708 0.009 RESID 44 (G): CA 45.317 45.317 44.907 0.410 RESID 44 (G): H 10.139 10.139 8.505 1.634 RESID 45 (R): N 118.154 118.154 119.847 -1.693 RESID 45 (R): HA 4.788 4.788 4.715 0.073 RESID 45 (R): C 175.602 175.602 174.646 0.956 RESID 45 (R): CA 53.832 53.832 54.453 -0.620 RESID 45 (R): CB 33.664 33.664 33.052 0.612 RESID 45 (R): H 7.994 7.994 8.808 -0.814 RESID 46 (V): N 126.392 126.392 123.378 3.014 RESID 46 (V): HA 4.790 4.790 4.499 0.291 RESID 46 (V): C 174.644 174.644 175.791 -1.147 RESID 46 (V): CA 61.729 61.729 61.204 0.525 RESID 46 (V): CB 31.666 31.666 29.981 1.685 RESID 46 (V): H 9.115 9.115 8.541 0.574 RESID 47 (N): N 126.737 126.737 126.059 0.678 RESID 47 (N): HA 4.875 4.875 5.106 -0.231 RESID 47 (N): C 176.467 176.467 175.934 0.533 RESID 47 (N): CA 52.040 52.040 51.586 0.454 RESID 47 (N): CB 39.187 39.187 39.752 -0.565 RESID 47 (N): H 10.077 10.077 9.247 0.830 RESID 48 (S): N 113.409 113.409 114.063 -0.654 RESID 48 (S): HA 4.086 4.086 4.105 -0.019 RESID 48 (S): C 176.671 176.671 176.242 0.429 RESID 48 (S): CA 62.375 62.375 61.721 0.654 RESID 48 (S): CB 62.375 62.375 62.922 -0.547 RESID 48 (S): H 8.936 8.936 8.571 0.365 RESID 49 (T): N 121.885 121.885 119.339 2.546 RESID 49 (T): HA 4.112 4.112 3.900 0.212 RESID 49 (T): C 177.320 177.320 176.465 0.855 RESID 49 (T): CA 66.713 66.713 67.031 -0.319 RESID 49 (T): CB 67.787 67.787 68.332 -0.544 RESID 49 (T): H 8.124 8.124 7.998 0.126 RESID 50 (D): N 120.401 120.401 121.412 -1.011 RESID 50 (D): HA 4.370 4.370 4.331 0.039 RESID 50 (D): C 177.033 177.033 178.138 -1.105 RESID 50 (D): CA 58.820 58.820 57.311 1.509 RESID 50 (D): CB 41.708 41.708 40.424 1.284 RESID 50 (D): H 7.560 7.560 8.021 -0.461 RESID 51 (L): N 118.174 118.174 121.022 -2.848 RESID 51 (L): HA 4.188 4.188 4.063 0.125 RESID 51 (L): C 177.441 177.441 178.192 -0.751 RESID 51 (L): CA 58.137 58.137 57.635 0.502 RESID 51 (L): CB 41.847 41.847 41.534 0.313 RESID 51 (L): H 7.134 7.134 7.522 -0.388 RESID 52 (G): N 105.596 105.596 106.459 -0.863 RESID 52 (G): C 176.764 176.764 176.132 0.632 RESID 52 (G): CA 47.642 47.642 47.002 0.639 RESID 52 (G): H 8.034 8.034 7.844 0.190 RESID 53 (I): N 122.043 122.043 122.370 -0.327 RESID 53 (I): HA 3.449 3.449 3.741 -0.292 RESID 53 (I): C 177.112 177.112 177.271 -0.159 RESID 53 (I): CA 65.388 65.388 64.215 1.173 RESID 53 (I): CB 38.258 38.258 37.939 0.319 RESID 53 (I): H 7.611 7.611 7.517 0.094 RESID 54 (L): N 120.787 120.787 121.631 -0.844 RESID 54 (L): HA 3.941 3.941 4.025 -0.084 RESID 54 (L): C 175.340 175.340 177.969 -2.629 RESID 54 (L): CA 58.195 58.195 58.922 -0.727 RESID 54 (L): CB 41.221 41.221 41.991 -0.770 RESID 54 (L): H 8.323 8.323 7.930 0.393 RESID 55 (K): N 116.833 116.833 117.796 -0.963 RESID 55 (K): HA 3.884 3.884 3.929 -0.045 RESID 55 (K): C 179.067 179.067 179.026 0.041 RESID 55 (K): CA 60.651 60.651 59.430 1.221 RESID 55 (K): CB 32.009 32.009 31.698 0.311 RESID 55 (K): H 8.356 8.356 7.640 0.716 RESID 56 (R): N 117.092 117.092 119.522 -2.430 RESID 56 (R): HA 3.916 3.916 3.973 -0.057 RESID 56 (R): C 178.223 178.223 178.482 -0.259 RESID 56 (R): CA 60.351 60.351 59.415 0.936 RESID 56 (R): CB 30.780 30.780 30.116 0.664 RESID 56 (R): H 7.543 7.543 7.696 -0.153 RESID 57 (Y): N 122.187 122.187 120.473 1.714 RESID 57 (Y): HA 4.392 4.392 4.663 -0.271 RESID 57 (Y): C 180.009 180.009 177.877 2.132 RESID 57 (Y): CA 61.579 61.579 60.929 0.650 RESID 57 (Y): CB 38.836 38.836 38.697 0.139 RESID 57 (Y): H 8.592 8.592 7.687 0.905 RESID 58 (I): N 122.825 122.825 117.016 5.809 RESID 58 (I): HA 3.680 3.680 3.900 -0.220 RESID 58 (I): C 178.186 178.186 176.365 1.821 RESID 58 (I): CA 64.768 64.768 63.362 1.406 RESID 58 (I): CB 37.720 37.720 38.335 -0.615 RESID 58 (I): H 8.779 8.779 7.490 1.289 RESID 59 (L): N 118.552 118.552 119.508 -0.956 RESID 59 (L): HA 4.223 4.223 4.387 -0.164 RESID 59 (L): C 175.937 175.937 175.926 0.011 RESID 59 (L): CA 55.512 55.512 53.961 1.551 RESID 59 (L): CB 42.426 42.426 40.902 1.524 RESID 59 (L): H 7.539 7.539 7.891 -0.352 RESID 60 (K): N 113.650 113.650 116.434 -2.784 RESID 60 (K): HA 3.995 3.995 3.866 0.129 RESID 60 (K): C 176.535 176.535 176.089 0.446 RESID 60 (K): CA 57.291 57.291 57.548 -0.257 RESID 60 (K): CB 28.271 28.271 29.521 -1.250 RESID 60 (K): H 7.815 7.815 7.662 0.153 RESID 61 (E): N 117.535 117.535 116.033 1.502 RESID 61 (E): HA 4.144 4.144 4.381 -0.237 RESID 61 (E): C 176.992 176.992 176.474 0.518 RESID 61 (E): CA 57.689 57.689 57.481 0.208 RESID 61 (E): CB 30.692 30.692 31.302 -0.610 RESID 61 (E): H 8.438 8.438 8.532 -0.094 RESID 62 (I): N 112.102 112.102 115.252 -3.150 RESID 62 (I): HA 4.383 4.383 4.556 -0.173 RESID 62 (I): C 175.425 175.425 174.583 0.842 RESID 62 (I): CA 59.926 59.926 60.069 -0.143 RESID 62 (I): CB 41.748 41.748 40.822 0.926 RESID 62 (I): H 6.867 6.867 7.509 -0.642 RESID 63 (D): N 119.719 119.719 123.160 -3.441 RESID 63 (D): HA 4.674 4.674 4.905 -0.231 RESID 63 (D): C 176.202 176.202 176.106 0.096 RESID 63 (D): CA 54.818 54.818 54.436 0.382 RESID 63 (D): CB 42.217 42.217 42.023 0.194 RESID 63 (D): H 8.561 8.561 8.810 -0.249 RESID 64 (T): N 113.289 113.289 117.516 -4.227 RESID 64 (T): HA 4.712 4.712 4.427 0.285 RESID 64 (T): C 170.854 170.854 173.939 -3.085 RESID 64 (T): CA 61.269 61.269 62.894 -1.625 RESID 64 (T): CB 71.993 71.993 69.031 2.962 RESID 64 (T): H 7.410 7.410 7.860 -0.450 RESID 65 (L): N 121.012 121.012 126.979 -5.967 RESID 65 (L): HA 4.229 4.229 4.703 -0.474 RESID 65 (L): C 174.763 174.763 174.905 -0.142 RESID 65 (L): CA 51.635 51.635 52.304 -0.669 RESID 65 (L): CB 44.520 44.520 44.772 -0.252 RESID 65 (L): H 7.877 7.877 8.295 -0.418 RESID 66 (P): HA 3.992 3.992 4.299 -0.307 RESID 66 (P): C 174.419 174.419 174.925 -0.506 RESID 66 (P): CA 62.310 62.310 62.178 0.132 RESID 66 (P): CB 35.226 35.226 32.072 3.154 RESID 67 (Y): N 122.616 122.616 120.884 1.732 RESID 67 (Y): HA 4.656 4.656 4.355 0.301 RESID 67 (Y): C 174.446 174.446 175.114 -0.668 RESID 67 (Y): CA 58.011 58.011 58.915 -0.904 RESID 67 (Y): CB 41.081 41.081 39.945 1.136 RESID 67 (Y): H 8.662 8.662 8.119 0.543 RESID 68 (K): N 126.223 126.223 126.042 0.181 RESID 68 (K): HA 4.268 4.268 4.263 0.005 RESID 68 (K): C 174.748 174.748 175.013 -0.265 RESID 68 (K): CA 55.603 55.603 54.280 1.323 RESID 68 (K): CB 32.770 32.770 31.900 0.870 RESID 68 (K): H 8.112 8.112 7.576 0.536 N HA C CA CB H RESID 3 (K): 0.143 -0.314 -0.451 0.760 1.054 -0.062 RESID 4 (L): 2.127 0.170 -0.644 -0.625 -3.857 0.006 RESID 5 (Y): -1.734 -0.662 -1.594 3.961 2.136 -0.585 RESID 6 (G): -5.687 ----- -0.288 0.440 ----- 0.610 RESID 7 (D): -2.703 -0.411 0.841 0.463 -2.426 0.386 RESID 8 (V): 0.427 -0.112 -0.911 -0.319 -0.214 0.317 RESID 9 (N): -1.865 0.383 -0.685 -2.033 -0.680 -0.080 RESID 10 (D): -1.954 -0.052 -0.238 0.771 0.621 -0.768 RESID 11 (D): 0.991 0.145 0.827 -0.809 -0.470 0.338 RESID 12 (G): 4.913 ----- -0.640 0.659 ----- 1.738 RESID 13 (K): -1.275 0.162 0.659 -1.638 0.201 -1.038 RESID 14 (V): 1.055 0.603 -0.111 -0.351 0.496 0.566 RESID 15 (N): -0.183 -0.102 0.114 0.515 -2.485 1.798 RESID 16 (S): -3.024 -0.271 0.223 1.255 -0.281 0.001 RESID 17 (T): 2.707 -0.089 0.742 0.433 -0.714 -0.235 RESID 18 (D): -1.234 -0.139 -0.394 1.356 1.966 0.146 RESID 19 (A): -2.968 0.000 0.393 0.232 -1.299 -0.415 RESID 20 (V): 1.811 -0.101 0.901 1.801 0.297 0.371 RESID 21 (A): -1.045 -0.031 -0.312 -0.107 -0.401 0.011 RESID 22 (L): -1.824 0.099 -0.426 0.181 -0.064 0.624 RESID 23 (K): 0.746 -0.072 -1.373 0.566 -0.160 0.540 RESID 24 (R): -1.247 -0.042 0.173 0.547 -0.486 -0.066 RESID 25 (Y): -0.468 0.024 1.072 0.220 0.613 0.709 RESID 26 (V): 1.969 0.015 0.247 -0.297 0.274 0.976 RESID 27 (L): 1.134 0.027 0.561 0.682 -0.786 0.344 RESID 28 (R): -0.147 0.261 0.493 -0.789 0.716 0.088 RESID 29 (S): -2.092 -0.066 -0.087 -0.528 -0.058 -0.245 RESID 30 (G): 1.037 ----- 0.376 1.177 ----- 0.157 RESID 31 (I): -0.907 0.022 -0.735 -0.056 0.585 -0.435 RESID 32 (S): -3.724 0.163 -0.146 -1.436 0.219 -0.335 RESID 33 (I): -3.018 0.084 0.082 0.257 1.812 -0.038 RESID 34 (N): -1.531 -0.258 0.150 -0.232 -2.791 0.695 RESID 35 (T): -1.347 -0.461 1.139 -1.310 -1.271 -0.444 RESID 36 (D): 1.489 0.082 0.020 -1.498 -0.838 -0.834 RESID 37 (N): -0.594 -0.303 -1.486 -2.300 0.054 -1.071 RESID 38 (A): -3.409 0.049 -3.712 -1.793 4.128 -0.876 RESID 39 (D): -4.426 0.451 0.649 -2.762 -0.802 -0.798 RESID 40 (L): -1.300 -0.149 -1.714 0.506 -0.427 0.618 RESID 41 (N): -1.201 0.032 -1.620 -1.001 -1.686 0.121 RESID 42 (E): 1.177 -0.308 -0.384 -0.245 0.817 -0.889 RESID 43 (D): 1.769 0.328 0.889 -1.303 -0.075 -0.463 RESID 44 (G): 3.587 ----- 0.009 0.410 ----- 1.634 RESID 45 (R): -1.693 0.073 0.956 -0.620 0.612 -0.814 RESID 46 (V): 3.014 0.291 -1.147 0.525 1.685 0.574 RESID 47 (N): 0.678 -0.231 0.533 0.454 -0.565 0.830 RESID 48 (S): -0.654 -0.019 0.429 0.654 -0.547 0.365 RESID 49 (T): 2.546 0.212 0.855 -0.319 -0.544 0.126 RESID 50 (D): -1.011 0.039 -1.105 1.509 1.284 -0.461 RESID 51 (L): -2.848 0.125 -0.751 0.502 0.313 -0.388 RESID 52 (G): -0.863 ----- 0.632 0.639 ----- 0.190 RESID 53 (I): -0.327 -0.292 -0.159 1.173 0.319 0.094 RESID 54 (L): -0.844 -0.084 -2.629 -0.727 -0.770 0.393 RESID 55 (K): -0.963 -0.045 0.041 1.221 0.311 0.716 RESID 56 (R): -2.430 -0.057 -0.259 0.936 0.664 -0.153 RESID 57 (Y): 1.714 -0.271 2.132 0.650 0.139 0.905 RESID 58 (I): 5.809 -0.220 1.821 1.406 -0.615 1.289 RESID 59 (L): -0.956 -0.164 0.011 1.551 1.524 -0.352 RESID 60 (K): -2.784 0.129 0.446 -0.257 -1.250 0.153 RESID 61 (E): 1.502 -0.237 0.518 0.208 -0.610 -0.094 RESID 62 (I): -3.150 -0.173 0.842 -0.143 0.926 -0.642 RESID 63 (D): -3.441 -0.231 0.096 0.382 0.194 -0.249 RESID 64 (T): -4.227 0.285 -3.085 -1.625 2.962 -0.450 RESID 65 (L): -5.967 -0.474 -0.142 -0.669 -0.252 -0.418 RESID 66 (P): ----- -0.307 -0.506 0.132 3.154 ----- RESID 67 (Y): 1.732 0.301 -0.668 -0.904 1.136 0.543 RESID 68 (K): 0.181 0.005 -0.265 1.323 0.870 0.536 DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 66 Average Difference: 0.576 +/- 2.333 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 72 Average Difference: 0.000 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 67 Average Difference: 0.140 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 67 Average Difference: -0.063 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 62 Average Difference: -0.083 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 66 Average Difference: -0.097 +/- 0.645 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.817 0.883 RESID 2 (T): HA 4.313 4.313 4.598 -0.285 RESID 2 (T): C 173.968 173.968 173.983 -0.015 RESID 2 (T): CA 62.326 62.326 61.249 1.077 RESID 2 (T): CB 70.154 70.154 69.756 0.398 RESID 2 (T): H 8.657 8.657 8.213 0.444 RESID 3 (K): N 125.500 125.500 123.876 1.624 RESID 3 (K): HA 4.065 4.065 4.198 -0.133 RESID 3 (K): C 174.926 174.926 175.533 -0.607 RESID 3 (K): CA 56.839 56.839 57.127 -0.288 RESID 3 (K): CB 32.777 32.777 31.555 1.222 RESID 3 (K): H 8.318 8.318 8.309 0.009 RESID 4 (L): N 127.473 127.473 125.167 2.306 RESID 4 (L): HA 4.483 4.483 4.321 0.162 RESID 4 (L): C 174.734 174.734 174.651 0.083 RESID 4 (L): CA 53.259 53.259 53.476 -0.217 RESID 4 (L): CB 40.929 40.929 46.444 -5.515 RESID 4 (L): H 7.726 7.726 7.766 -0.040 RESID 5 (Y): N 123.074 123.074 118.708 4.366 RESID 5 (Y): HA 3.623 3.623 4.398 -0.775 RESID 5 (Y): C 175.406 175.406 176.820 -1.414 RESID 5 (Y): CA 61.812 61.812 57.788 4.024 RESID 5 (Y): CB 39.110 39.110 37.685 1.425 RESID 5 (Y): H 7.816 7.816 8.216 -0.400 RESID 6 (G): N 108.614 108.614 113.858 -5.244 RESID 6 (G): C 172.585 172.585 173.640 -1.055 RESID 6 (G): CA 45.387 45.387 45.068 0.319 RESID 6 (G): H 8.915 8.915 8.239 0.676 RESID 7 (D): N 118.023 118.023 122.606 -4.583 RESID 7 (D): HA 4.984 4.984 4.742 0.242 RESID 7 (D): C 177.806 177.806 177.555 0.251 RESID 7 (D): CA 52.192 52.192 53.375 -1.183 RESID 7 (D): CB 39.150 39.150 39.968 -0.818 RESID 7 (D): H 7.976 7.976 7.979 -0.003 RESID 8 (V): N 120.293 120.293 120.448 -0.155 RESID 8 (V): HA 3.983 3.983 4.067 -0.084 RESID 8 (V): C 175.717 175.717 176.713 -0.996 RESID 8 (V): CA 63.446 63.446 63.576 -0.130 RESID 8 (V): CB 31.271 31.271 31.922 -0.651 RESID 8 (V): H 8.156 8.156 7.908 0.248 RESID 9 (N): N 115.226 115.226 116.141 -0.915 RESID 9 (N): HA 4.989 4.989 4.592 0.397 RESID 9 (N): C 174.626 174.626 175.296 -0.670 RESID 9 (N): CA 50.950 50.950 53.133 -2.183 RESID 9 (N): CB 37.701 37.701 38.429 -0.728 RESID 9 (N): H 8.008 8.008 8.061 -0.053 RESID 10 (D): N 115.600 115.600 119.069 -3.469 RESID 10 (D): HA 4.436 4.436 4.501 -0.065 RESID 10 (D): C 175.125 175.125 175.385 -0.260 RESID 10 (D): CA 56.235 56.235 55.296 0.939 RESID 10 (D): CB 40.200 40.200 39.676 0.524 RESID 10 (D): H 7.374 7.374 8.192 -0.818 RESID 11 (D): N 118.402 118.402 117.103 1.299 RESID 11 (D): HA 4.817 4.817 4.637 0.180 RESID 11 (D): C 178.299 178.299 177.357 0.942 RESID 11 (D): CA 52.821 52.821 53.582 -0.761 RESID 11 (D): CB 41.114 41.114 41.922 -0.808 RESID 11 (D): H 8.801 8.801 8.766 0.035 RESID 12 (G): N 112.353 112.353 107.918 4.435 RESID 12 (G): C 173.284 173.284 173.756 -0.472 RESID 12 (G): CA 45.624 45.624 44.966 0.658 RESID 12 (G): H 10.293 10.293 8.537 1.756 RESID 13 (K): N 118.118 118.118 119.379 -1.261 RESID 13 (K): HA 4.659 4.659 4.499 0.160 RESID 13 (K): C 175.595 175.595 174.840 0.755 RESID 13 (K): CA 53.758 53.758 55.347 -1.589 RESID 13 (K): CB 36.339 36.339 35.707 0.632 RESID 13 (K): H 7.848 7.848 8.228 -0.380 RESID 14 (V): N 126.591 126.591 125.479 1.112 RESID 14 (V): HA 4.755 4.755 4.431 0.324 RESID 14 (V): C 175.052 175.052 175.468 -0.416 RESID 14 (V): CA 62.070 62.070 62.102 -0.032 RESID 14 (V): CB 31.455 31.455 31.211 0.244 RESID 14 (V): H 9.109 9.109 8.537 0.572 RESID 15 (N): N 126.287 126.287 126.363 -0.076 RESID 15 (N): HA 4.815 4.815 4.929 -0.114 RESID 15 (N): C 176.340 176.340 176.096 0.244 RESID 15 (N): CA 52.275 52.275 51.663 0.613 RESID 15 (N): CB 39.220 39.220 41.553 -2.333 RESID 15 (N): H 10.071 10.071 8.335 1.736 RESID 16 (S): N 113.168 113.168 116.365 -3.197 RESID 16 (S): HA 4.047 4.047 4.293 -0.246 RESID 16 (S): C 176.197 176.197 175.608 0.589 RESID 16 (S): CA 62.681 62.681 60.943 1.738 RESID 16 (S): CB 62.681 62.681 63.129 -0.448 RESID 16 (S): H 8.825 8.825 8.857 -0.032 RESID 17 (T): N 119.391 119.391 116.631 2.760 RESID 17 (T): HA 3.983 3.983 4.048 -0.065 RESID 17 (T): C 177.149 177.149 176.430 0.719 RESID 17 (T): CA 66.791 66.791 65.842 0.949 RESID 17 (T): CB 67.757 67.757 68.050 -0.293 RESID 17 (T): H 7.946 7.946 8.202 -0.256 RESID 18 (D): N 120.318 120.318 121.135 -0.817 RESID 18 (D): HA 4.370 4.370 4.356 0.014 RESID 18 (D): C 177.168 177.168 178.002 -0.834 RESID 18 (D): CA 58.914 58.914 57.287 1.627 RESID 18 (D): CB 42.162 42.162 40.221 1.941 RESID 18 (D): H 7.995 7.995 7.925 0.070 RESID 19 (A): N 120.191 120.191 123.030 -2.839 RESID 19 (A): HA 4.048 4.048 4.073 -0.025 RESID 19 (A): C 179.549 179.549 179.213 0.336 RESID 19 (A): CA 55.413 55.413 55.121 0.292 RESID 19 (A): CB 17.313 17.313 18.567 -1.254 RESID 19 (A): H 7.085 7.085 7.515 -0.430 RESID 20 (V): N 120.613 120.613 119.265 1.348 RESID 20 (V): HA 3.611 3.611 3.644 -0.033 RESID 20 (V): C 178.153 178.153 177.351 0.802 RESID 20 (V): CA 66.767 66.767 65.397 1.370 RESID 20 (V): CB 31.868 31.868 31.623 0.245 RESID 20 (V): H 7.835 7.835 7.487 0.348 RESID 21 (A): N 121.767 121.767 122.063 -0.296 RESID 21 (A): HA 4.062 4.062 4.076 -0.014 RESID 21 (A): C 179.298 179.298 179.548 -0.250 RESID 21 (A): CA 55.244 55.244 55.293 -0.049 RESID 21 (A): CB 17.789 17.789 18.187 -0.398 RESID 21 (A): H 7.804 7.804 8.048 -0.244 RESID 22 (L): N 117.555 117.555 119.236 -1.681 RESID 22 (L): HA 4.146 4.146 4.070 0.076 RESID 22 (L): C 177.914 177.914 178.546 -0.632 RESID 22 (L): CA 57.693 57.693 57.363 0.330 RESID 22 (L): CB 41.515 41.515 41.729 -0.214 RESID 22 (L): H 8.619 8.619 7.649 0.970 RESID 23 (K): N 120.335 120.335 119.626 0.709 RESID 23 (K): HA 3.919 3.919 3.950 -0.031 RESID 23 (K): C 177.731 177.731 179.128 -1.397 RESID 23 (K): CA 60.337 60.337 59.984 0.353 RESID 23 (K): CB 32.098 32.098 32.176 -0.078 RESID 23 (K): H 8.230 8.230 7.727 0.503 RESID 24 (R): N 116.831 116.831 117.867 -1.036 RESID 24 (R): HA 3.959 3.959 4.066 -0.107 RESID 24 (R): C 178.616 178.616 178.658 -0.042 RESID 24 (R): CA 59.957 59.957 59.323 0.634 RESID 24 (R): CB 29.563 29.563 29.806 -0.243 RESID 24 (R): H 7.927 7.927 7.632 0.295 RESID 25 (Y): N 120.960 120.960 121.110 -0.150 RESID 25 (Y): HA 4.210 4.210 4.232 -0.022 RESID 25 (Y): C 179.465 179.465 178.523 0.942 RESID 25 (Y): CA 61.845 61.845 61.513 0.332 RESID 25 (Y): CB 39.065 39.065 38.559 0.506 RESID 25 (Y): H 8.321 8.321 7.595 0.726 RESID 26 (V): N 120.405 120.405 117.609 2.796 RESID 26 (V): HA 3.774 3.774 3.929 -0.155 RESID 26 (V): C 177.826 177.826 176.834 0.992 RESID 26 (V): CA 65.440 65.440 65.396 0.044 RESID 26 (V): CB 31.557 31.557 31.449 0.108 RESID 26 (V): H 8.803 8.803 8.215 0.588 RESID 27 (L): N 119.247 119.247 118.069 1.178 RESID 27 (L): HA 4.276 4.276 4.295 -0.019 RESID 27 (L): C 176.753 176.753 176.607 0.146 RESID 27 (L): CA 55.675 55.675 54.437 1.238 RESID 27 (L): CB 41.593 41.593 41.853 -0.260 RESID 27 (L): H 7.898 7.898 7.767 0.131 RESID 28 (R): N 116.082 116.082 117.242 -1.160 RESID 28 (R): HA 4.114 4.114 3.858 0.256 RESID 28 (R): C 176.521 176.521 176.167 0.354 RESID 28 (R): CA 56.154 56.154 57.052 -0.898 RESID 28 (R): CB 27.471 27.471 27.782 -0.311 RESID 28 (R): H 7.993 7.993 7.419 0.574 RESID 29 (S): N 113.579 113.579 115.082 -1.503 RESID 29 (S): HA 4.305 4.305 4.423 -0.118 RESID 29 (S): C 175.368 175.368 175.483 -0.115 RESID 29 (S): CA 59.699 59.699 59.934 -0.235 RESID 29 (S): CB 63.908 63.908 64.019 -0.111 RESID 29 (S): H 8.094 8.094 8.031 0.063 RESID 30 (G): N 109.920 109.920 109.335 0.585 RESID 30 (G): C 174.115 174.115 173.773 0.342 RESID 30 (G): CA 45.771 45.771 44.670 1.101 RESID 30 (G): H 8.577 8.577 8.271 0.306 RESID 31 (I): N 119.084 119.084 119.063 0.021 RESID 31 (I): HA 4.358 4.358 4.334 0.024 RESID 31 (I): C 174.392 174.392 175.163 -0.771 RESID 31 (I): CA 60.246 60.246 60.444 -0.198 RESID 31 (I): CB 39.579 39.579 39.549 0.030 RESID 31 (I): H 7.387 7.387 7.600 -0.213 RESID 32 (S): N 120.582 120.582 121.552 -0.970 RESID 32 (S): HA 4.845 4.845 4.872 -0.027 RESID 32 (S): C 173.891 173.891 173.917 -0.026 RESID 32 (S): CA 57.603 57.603 57.424 0.179 RESID 32 (S): CB 63.849 63.849 63.451 0.398 RESID 32 (S): H 8.339 8.339 8.421 -0.082 RESID 33 (I): N 116.629 116.629 120.971 -4.342 RESID 33 (I): HA 4.633 4.633 4.542 0.091 RESID 33 (I): C 174.195 174.195 174.106 0.089 RESID 33 (I): CA 59.112 59.112 59.488 -0.376 RESID 33 (I): CB 42.582 42.582 41.013 1.569 RESID 33 (I): H 7.873 7.873 8.130 -0.257 RESID 34 (N): N 118.342 118.342 121.264 -2.922 RESID 34 (N): HA 4.736 4.736 4.783 -0.047 RESID 34 (N): C 176.217 176.217 176.284 -0.067 RESID 34 (N): CA 52.186 52.186 53.195 -1.009 RESID 34 (N): CB 36.499 36.499 38.150 -1.651 RESID 34 (N): H 8.839 8.839 8.437 0.402 RESID 35 (T): N 116.120 116.120 117.228 -1.108 RESID 35 (T): HA 3.559 3.559 3.839 -0.280 RESID 35 (T): C 177.347 177.347 175.854 1.493 RESID 35 (T): CA 64.686 64.686 66.196 -1.510 RESID 35 (T): CB 67.758 67.758 68.788 -1.030 RESID 35 (T): H 7.939 7.939 8.004 -0.065 RESID 36 (D): N 123.528 123.528 121.957 1.571 RESID 36 (D): HA 4.420 4.420 4.354 0.066 RESID 36 (D): C 177.752 177.752 177.420 0.332 RESID 36 (D): CA 57.074 57.074 56.987 0.087 RESID 36 (D): CB 39.898 39.898 40.562 -0.664 RESID 36 (D): H 7.980 7.980 8.828 -0.848 RESID 37 (N): N 115.690 115.690 116.745 -1.055 RESID 37 (N): HA 4.266 4.266 4.611 -0.345 RESID 37 (N): C 175.589 175.589 176.993 -1.404 RESID 37 (N): CA 52.560 52.560 54.913 -2.353 RESID 37 (N): CB 37.963 37.963 38.318 -0.354 RESID 37 (N): H 7.251 7.251 8.173 -0.922 RESID 38 (A): N 119.560 119.560 123.346 -3.786 RESID 38 (A): HA 4.080 4.080 4.020 0.060 RESID 38 (A): C 173.638 173.638 177.379 -3.741 RESID 38 (A): CA 52.220 52.220 53.884 -1.664 RESID 38 (A): CB 22.871 22.871 18.749 4.122 RESID 38 (A): H 7.142 7.142 8.178 -1.036 RESID 39 (D): N 115.003 115.003 119.442 -4.439 RESID 39 (D): HA 4.940 4.940 4.458 0.482 RESID 39 (D): C 177.163 177.163 176.545 0.618 RESID 39 (D): CA 52.171 52.171 54.866 -2.695 RESID 39 (D): CB 38.946 38.946 39.687 -0.741 RESID 39 (D): H 7.096 7.096 7.824 -0.728 RESID 40 (L): N 123.245 123.245 124.353 -1.108 RESID 40 (L): HA 4.071 4.071 4.299 -0.228 RESID 40 (L): C 175.865 175.865 177.532 -1.667 RESID 40 (L): CA 56.593 56.593 55.960 0.633 RESID 40 (L): CB 41.929 41.929 42.224 -0.295 RESID 40 (L): H 8.572 8.572 7.938 0.634 RESID 41 (N): N 112.723 112.723 113.567 -0.844 RESID 41 (N): HA 4.999 4.999 5.072 -0.073 RESID 41 (N): C 173.846 173.846 175.323 -1.477 RESID 41 (N): CA 51.233 51.233 51.810 -0.577 RESID 41 (N): CB 37.395 37.395 38.951 -1.556 RESID 41 (N): H 8.004 8.004 7.854 0.150 RESID 42 (E): N 115.798 115.798 116.444 -0.646 RESID 42 (E): HA 3.952 3.952 4.271 -0.319 RESID 42 (E): C 175.172 175.172 175.772 -0.600 RESID 42 (E): CA 57.351 57.351 57.787 -0.436 RESID 42 (E): CB 28.221 28.221 27.127 1.094 RESID 42 (E): H 7.642 7.642 8.499 -0.857 RESID 43 (D): N 117.453 117.453 116.796 0.657 RESID 43 (D): HA 4.839 4.839 4.541 0.298 RESID 43 (D): C 178.129 178.129 177.415 0.714 RESID 43 (D): CA 52.638 52.638 54.067 -1.429 RESID 43 (D): CB 41.214 41.214 41.212 0.002 RESID 43 (D): H 8.473 8.473 8.637 -0.164 RESID 44 (G): N 112.490 112.490 107.366 5.124 RESID 44 (G): C 173.717 173.717 173.597 0.120 RESID 44 (G): CA 45.317 45.317 45.012 0.305 RESID 44 (G): H 10.139 10.139 8.596 1.543 RESID 45 (R): N 118.154 118.154 116.748 1.406 RESID 45 (R): HA 4.788 4.788 4.662 0.126 RESID 45 (R): C 175.602 175.602 173.853 1.749 RESID 45 (R): CA 53.832 53.832 54.631 -0.799 RESID 45 (R): CB 33.664 33.664 32.520 1.144 RESID 45 (R): H 7.994 7.994 8.769 -0.775 RESID 46 (V): N 126.392 126.392 123.122 3.270 RESID 46 (V): HA 4.790 4.790 4.539 0.251 RESID 46 (V): C 174.644 174.644 175.378 -0.734 RESID 46 (V): CA 61.729 61.729 62.267 -0.538 RESID 46 (V): CB 31.666 31.666 30.959 0.707 RESID 46 (V): H 9.115 9.115 8.546 0.569 RESID 47 (N): N 126.737 126.737 126.396 0.341 RESID 47 (N): HA 4.875 4.875 5.009 -0.134 RESID 47 (N): C 176.467 176.467 175.494 0.973 RESID 47 (N): CA 52.040 52.040 51.307 0.733 RESID 47 (N): CB 39.187 39.187 39.725 -0.538 RESID 47 (N): H 10.077 10.077 9.029 1.048 RESID 48 (S): N 113.409 113.409 114.790 -1.381 RESID 48 (S): HA 4.086 4.086 4.151 -0.065 RESID 48 (S): C 176.671 176.671 176.055 0.616 RESID 48 (S): CA 62.375 62.375 61.327 1.048 RESID 48 (S): CB 62.375 62.375 62.820 -0.445 RESID 48 (S): H 8.936 8.936 8.726 0.210 RESID 49 (T): N 121.885 121.885 118.368 3.517 RESID 49 (T): HA 4.112 4.112 3.920 0.192 RESID 49 (T): C 177.320 177.320 176.642 0.678 RESID 49 (T): CA 66.713 66.713 66.245 0.468 RESID 49 (T): CB 67.787 67.787 68.400 -0.613 RESID 49 (T): H 8.124 8.124 8.131 -0.007 RESID 50 (D): N 120.401 120.401 122.017 -1.616 RESID 50 (D): HA 4.370 4.370 4.337 0.033 RESID 50 (D): C 177.033 177.033 178.239 -1.206 RESID 50 (D): CA 58.820 58.820 57.316 1.504 RESID 50 (D): CB 41.708 41.708 40.278 1.430 RESID 50 (D): H 7.560 7.560 8.093 -0.533 RESID 51 (L): N 118.174 118.174 119.720 -1.546 RESID 51 (L): HA 4.188 4.188 4.066 0.122 RESID 51 (L): C 177.441 177.441 178.522 -1.081 RESID 51 (L): CA 58.137 58.137 58.244 -0.107 RESID 51 (L): CB 41.847 41.847 41.815 0.032 RESID 51 (L): H 7.134 7.134 7.589 -0.455 RESID 52 (G): N 105.596 105.596 106.432 -0.836 RESID 52 (G): C 176.764 176.764 175.950 0.814 RESID 52 (G): CA 47.642 47.642 46.827 0.815 RESID 52 (G): H 8.034 8.034 7.351 0.683 RESID 53 (I): N 122.043 122.043 122.467 -0.424 RESID 53 (I): HA 3.449 3.449 3.561 -0.112 RESID 53 (I): C 177.112 177.112 177.446 -0.334 RESID 53 (I): CA 65.388 65.388 64.916 0.472 RESID 53 (I): CB 38.258 38.258 37.844 0.414 RESID 53 (I): H 7.611 7.611 7.833 -0.223 RESID 54 (L): N 120.787 120.787 120.847 -0.060 RESID 54 (L): HA 3.941 3.941 3.945 -0.004 RESID 54 (L): C 175.340 175.340 178.216 -2.876 RESID 54 (L): CA 58.195 58.195 58.851 -0.656 RESID 54 (L): CB 41.221 41.221 41.856 -0.635 RESID 54 (L): H 8.323 8.323 8.155 0.168 RESID 55 (K): N 116.833 116.833 119.143 -2.310 RESID 55 (K): HA 3.884 3.884 3.919 -0.035 RESID 55 (K): C 179.067 179.067 179.253 -0.186 RESID 55 (K): CA 60.651 60.651 60.035 0.617 RESID 55 (K): CB 32.009 32.009 32.189 -0.180 RESID 55 (K): H 8.356 8.356 7.529 0.827 RESID 56 (R): N 117.092 117.092 118.491 -1.399 RESID 56 (R): HA 3.916 3.916 4.229 -0.313 RESID 56 (R): C 178.223 178.223 178.675 -0.452 RESID 56 (R): CA 60.351 60.351 59.392 0.959 RESID 56 (R): CB 30.780 30.780 29.996 0.784 RESID 56 (R): H 7.543 7.543 7.704 -0.161 RESID 57 (Y): N 122.187 122.187 121.719 0.468 RESID 57 (Y): HA 4.392 4.392 4.565 -0.173 RESID 57 (Y): C 180.009 180.009 178.711 1.298 RESID 57 (Y): CA 61.579 61.579 61.039 0.540 RESID 57 (Y): CB 38.836 38.836 38.712 0.124 RESID 57 (Y): H 8.592 8.592 7.564 1.028 RESID 58 (I): N 122.825 122.825 118.363 4.462 RESID 58 (I): HA 3.680 3.680 3.765 -0.085 RESID 58 (I): C 178.186 178.186 177.166 1.020 RESID 58 (I): CA 64.768 64.768 64.475 0.293 RESID 58 (I): CB 37.720 37.720 38.099 -0.379 RESID 58 (I): H 8.779 8.779 8.225 0.554 RESID 59 (L): N 118.552 118.552 117.731 0.821 RESID 59 (L): HA 4.223 4.223 4.318 -0.095 RESID 59 (L): C 175.937 175.937 176.147 -0.210 RESID 59 (L): CA 55.512 55.512 54.429 1.083 RESID 59 (L): CB 42.426 42.426 41.722 0.704 RESID 59 (L): H 7.539 7.539 7.583 -0.044 RESID 60 (K): N 113.650 113.650 116.814 -3.164 RESID 60 (K): HA 3.995 3.995 3.806 0.189 RESID 60 (K): C 176.535 176.535 176.155 0.380 RESID 60 (K): CA 57.291 57.291 57.602 -0.312 RESID 60 (K): CB 28.271 28.271 30.167 -1.896 RESID 60 (K): H 7.815 7.815 7.563 0.252 RESID 61 (E): N 117.535 117.535 116.548 0.987 RESID 61 (E): HA 4.144 4.144 4.264 -0.120 RESID 61 (E): C 176.992 176.992 176.639 0.353 RESID 61 (E): CA 57.689 57.689 58.017 -0.328 RESID 61 (E): CB 30.692 30.692 31.051 -0.359 RESID 61 (E): H 8.438 8.438 8.086 0.352 RESID 62 (I): N 112.102 112.102 115.074 -2.972 RESID 62 (I): HA 4.383 4.383 4.477 -0.094 RESID 62 (I): C 175.425 175.425 174.377 1.048 RESID 62 (I): CA 59.926 59.926 60.279 -0.353 RESID 62 (I): CB 41.748 41.748 40.606 1.142 RESID 62 (I): H 6.867 6.867 7.378 -0.511 RESID 63 (D): N 119.719 119.719 124.306 -4.587 RESID 63 (D): HA 4.674 4.674 4.740 -0.066 RESID 63 (D): C 176.202 176.202 175.900 0.302 RESID 63 (D): CA 54.818 54.818 54.213 0.605 RESID 63 (D): CB 42.217 42.217 42.222 -0.005 RESID 63 (D): H 8.561 8.561 8.871 -0.310 RESID 64 (T): N 113.289 113.289 117.545 -4.256 RESID 64 (T): HA 4.712 4.712 4.508 0.204 RESID 64 (T): C 170.854 170.854 172.791 -1.937 RESID 64 (T): CA 61.269 61.269 61.892 -0.623 RESID 64 (T): CB 71.993 71.993 69.141 2.851 RESID 64 (T): H 7.410 7.410 7.789 -0.379 RESID 65 (L): N 121.012 121.012 126.770 -5.758 RESID 65 (L): HA 4.229 4.229 4.745 -0.516 RESID 65 (L): C 174.763 174.763 175.050 -0.287 RESID 65 (L): CA 51.635 51.635 51.837 -0.202 RESID 65 (L): CB 44.520 44.520 42.918 1.602 RESID 65 (L): H 7.877 7.877 8.432 -0.555 RESID 66 (P): HA 3.992 3.992 4.310 -0.318 RESID 66 (P): C 174.419 174.419 175.019 -0.600 RESID 66 (P): CA 62.310 62.310 62.534 -0.224 RESID 66 (P): CB 35.226 35.226 32.630 2.595 RESID 67 (Y): N 122.616 122.616 121.080 1.536 RESID 67 (Y): HA 4.656 4.656 4.380 0.276 RESID 67 (Y): C 174.446 174.446 175.561 -1.115 RESID 67 (Y): CA 58.011 58.011 59.221 -1.210 RESID 67 (Y): CB 41.081 41.081 39.910 1.171 RESID 67 (Y): H 8.662 8.662 8.339 0.323 RESID 68 (K): N 126.223 126.223 127.085 -0.862 RESID 68 (K): HA 4.268 4.268 4.269 -0.001 RESID 68 (K): C 174.748 174.748 174.532 0.216 RESID 68 (K): CA 55.603 55.603 55.042 0.561 RESID 68 (K): CB 32.770 32.770 32.988 -0.218 RESID 68 (K): H 8.112 8.112 7.772 0.340 N HA C CA CB H RESID 3 (K): 1.624 -0.133 -0.607 -0.288 1.222 0.009 RESID 4 (L): 2.306 0.162 0.083 -0.217 -5.515 -0.040 RESID 5 (Y): 4.366 -0.775 -1.414 4.024 1.425 -0.400 RESID 6 (G): -5.244 ----- -1.055 0.319 ----- 0.676 RESID 7 (D): -4.583 0.242 0.251 -1.183 -0.818 -0.003 RESID 8 (V): -0.155 -0.084 -0.996 -0.130 -0.651 0.248 RESID 9 (N): -0.915 0.397 -0.670 -2.183 -0.728 -0.053 RESID 10 (D): -3.469 -0.065 -0.260 0.939 0.524 -0.818 RESID 11 (D): 1.299 0.180 0.942 -0.761 -0.808 0.035 RESID 12 (G): 4.435 ----- -0.472 0.658 ----- 1.756 RESID 13 (K): -1.261 0.160 0.755 -1.589 0.632 -0.380 RESID 14 (V): 1.112 0.324 -0.416 -0.032 0.244 0.572 RESID 15 (N): -0.076 -0.114 0.244 0.613 -2.333 1.736 RESID 16 (S): -3.197 -0.246 0.589 1.738 -0.448 -0.032 RESID 17 (T): 2.760 -0.065 0.719 0.949 -0.293 -0.256 RESID 18 (D): -0.817 0.014 -0.834 1.627 1.941 0.070 RESID 19 (A): -2.839 -0.025 0.336 0.292 -1.254 -0.430 RESID 20 (V): 1.348 -0.033 0.802 1.370 0.245 0.348 RESID 21 (A): -0.296 -0.014 -0.250 -0.049 -0.398 -0.244 RESID 22 (L): -1.681 0.076 -0.632 0.330 -0.214 0.970 RESID 23 (K): 0.709 -0.031 -1.397 0.353 -0.078 0.503 RESID 24 (R): -1.036 -0.107 -0.042 0.634 -0.243 0.295 RESID 25 (Y): -0.150 -0.022 0.942 0.332 0.506 0.726 RESID 26 (V): 2.796 -0.155 0.992 0.044 0.108 0.588 RESID 27 (L): 1.178 -0.019 0.146 1.238 -0.260 0.131 RESID 28 (R): -1.160 0.256 0.354 -0.898 -0.311 0.574 RESID 29 (S): -1.503 -0.118 -0.115 -0.235 -0.111 0.063 RESID 30 (G): 0.585 ----- 0.342 1.101 ----- 0.306 RESID 31 (I): 0.021 0.024 -0.771 -0.198 0.030 -0.213 RESID 32 (S): -0.970 -0.027 -0.026 0.179 0.398 -0.082 RESID 33 (I): -4.342 0.091 0.089 -0.376 1.569 -0.257 RESID 34 (N): -2.922 -0.047 -0.067 -1.009 -1.651 0.402 RESID 35 (T): -1.108 -0.280 1.493 -1.510 -1.030 -0.065 RESID 36 (D): 1.571 0.066 0.332 0.087 -0.664 -0.848 RESID 37 (N): -1.055 -0.345 -1.404 -2.353 -0.354 -0.922 RESID 38 (A): -3.786 0.060 -3.741 -1.664 4.122 -1.036 RESID 39 (D): -4.439 0.482 0.618 -2.695 -0.741 -0.728 RESID 40 (L): -1.108 -0.228 -1.667 0.633 -0.295 0.634 RESID 41 (N): -0.844 -0.073 -1.477 -0.577 -1.556 0.150 RESID 42 (E): -0.646 -0.319 -0.600 -0.436 1.094 -0.857 RESID 43 (D): 0.657 0.298 0.714 -1.429 0.002 -0.164 RESID 44 (G): 5.124 ----- 0.120 0.305 ----- 1.543 RESID 45 (R): 1.406 0.126 1.749 -0.799 1.144 -0.775 RESID 46 (V): 3.270 0.251 -0.734 -0.538 0.707 0.569 RESID 47 (N): 0.341 -0.134 0.973 0.733 -0.538 1.048 RESID 48 (S): -1.381 -0.065 0.616 1.048 -0.445 0.210 RESID 49 (T): 3.517 0.192 0.678 0.468 -0.613 -0.007 RESID 50 (D): -1.616 0.033 -1.206 1.504 1.430 -0.533 RESID 51 (L): -1.546 0.122 -1.081 -0.107 0.032 -0.455 RESID 52 (G): -0.836 ----- 0.814 0.815 ----- 0.683 RESID 53 (I): -0.424 -0.112 -0.334 0.472 0.414 -0.223 RESID 54 (L): -0.060 -0.004 -2.876 -0.656 -0.635 0.168 RESID 55 (K): -2.310 -0.035 -0.186 0.617 -0.180 0.827 RESID 56 (R): -1.399 -0.313 -0.452 0.959 0.784 -0.161 RESID 57 (Y): 0.468 -0.173 1.298 0.540 0.124 1.028 RESID 58 (I): 4.462 -0.085 1.020 0.293 -0.379 0.554 RESID 59 (L): 0.821 -0.095 -0.210 1.083 0.704 -0.044 RESID 60 (K): -3.164 0.189 0.380 -0.312 -1.896 0.252 RESID 61 (E): 0.987 -0.120 0.353 -0.328 -0.359 0.352 RESID 62 (I): -2.972 -0.094 1.048 -0.353 1.142 -0.511 RESID 63 (D): -4.587 -0.066 0.302 0.605 -0.005 -0.310 RESID 64 (T): -4.256 0.204 -1.937 -0.623 2.851 -0.379 RESID 65 (L): -5.758 -0.516 -0.287 -0.202 1.602 -0.555 RESID 66 (P): ----- -0.318 -0.600 -0.224 2.595 ----- RESID 67 (Y): 1.536 0.276 -1.115 -1.210 1.171 0.323 RESID 68 (K): -0.862 -0.001 0.216 0.561 -0.218 0.340 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 66 Average Difference: 0.473 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 72 Average Difference: -0.014 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 67 Average Difference: 0.144 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 67 Average Difference: -0.050 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 62 Average Difference: -0.051 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 66 Average Difference: -0.111 +/- 0.605 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 116.141 0.559 RESID 2 (T): HA 4.313 4.313 4.430 -0.117 RESID 2 (T): C 173.968 173.968 173.183 0.785 RESID 2 (T): CA 62.326 62.326 61.856 0.470 RESID 2 (T): CB 70.154 70.154 69.738 0.416 RESID 2 (T): H 8.657 8.657 7.970 0.687 RESID 3 (K): N 125.500 125.500 124.435 1.065 RESID 3 (K): HA 4.065 4.065 4.243 -0.178 RESID 3 (K): C 174.926 174.926 175.386 -0.460 RESID 3 (K): CA 56.839 56.839 56.641 0.198 RESID 3 (K): CB 32.777 32.777 31.878 0.899 RESID 3 (K): H 8.318 8.318 8.309 0.009 RESID 4 (L): N 127.473 127.473 126.126 1.347 RESID 4 (L): HA 4.483 4.483 4.394 0.089 RESID 4 (L): C 174.734 174.734 174.830 -0.096 RESID 4 (L): CA 53.259 53.259 53.579 -0.320 RESID 4 (L): CB 40.929 40.929 45.791 -4.862 RESID 4 (L): H 7.726 7.726 7.910 -0.184 RESID 5 (Y): N 123.074 123.074 124.013 -0.939 RESID 5 (Y): HA 3.623 3.623 4.354 -0.731 RESID 5 (Y): C 175.406 175.406 177.354 -1.948 RESID 5 (Y): CA 61.812 61.812 58.631 3.181 RESID 5 (Y): CB 39.110 39.110 37.337 1.773 RESID 5 (Y): H 7.816 7.816 8.365 -0.549 RESID 6 (G): N 108.614 108.614 114.139 -5.525 RESID 6 (G): C 172.585 172.585 172.835 -0.250 RESID 6 (G): CA 45.387 45.387 45.008 0.379 RESID 6 (G): H 8.915 8.915 8.478 0.437 RESID 7 (D): N 118.023 118.023 119.834 -1.811 RESID 7 (D): HA 4.984 4.984 5.325 -0.341 RESID 7 (D): C 177.806 177.806 177.021 0.785 RESID 7 (D): CA 52.192 52.192 51.947 0.245 RESID 7 (D): CB 39.150 39.150 41.455 -2.305 RESID 7 (D): H 7.976 7.976 7.608 0.368 RESID 8 (V): N 120.293 120.293 120.281 0.012 RESID 8 (V): HA 3.983 3.983 4.137 -0.154 RESID 8 (V): C 175.717 175.717 176.869 -1.152 RESID 8 (V): CA 63.446 63.446 63.209 0.237 RESID 8 (V): CB 31.271 31.271 31.730 -0.459 RESID 8 (V): H 8.156 8.156 8.755 -0.599 RESID 9 (N): N 115.226 115.226 115.883 -0.657 RESID 9 (N): HA 4.989 4.989 4.568 0.421 RESID 9 (N): C 174.626 174.626 175.401 -0.775 RESID 9 (N): CA 50.950 50.950 52.991 -2.041 RESID 9 (N): CB 37.701 37.701 38.285 -0.584 RESID 9 (N): H 8.008 8.008 7.983 0.025 RESID 10 (D): N 115.600 115.600 119.088 -3.488 RESID 10 (D): HA 4.436 4.436 4.582 -0.146 RESID 10 (D): C 175.125 175.125 175.436 -0.311 RESID 10 (D): CA 56.235 56.235 55.347 0.888 RESID 10 (D): CB 40.200 40.200 39.444 0.756 RESID 10 (D): H 7.374 7.374 8.053 -0.679 RESID 11 (D): N 118.402 118.402 115.943 2.459 RESID 11 (D): HA 4.817 4.817 4.638 0.179 RESID 11 (D): C 178.299 178.299 177.158 1.141 RESID 11 (D): CA 52.821 52.821 53.766 -0.945 RESID 11 (D): CB 41.114 41.114 42.457 -1.343 RESID 11 (D): H 8.801 8.801 8.927 -0.126 RESID 12 (G): N 112.353 112.353 108.384 3.969 RESID 12 (G): C 173.284 173.284 173.682 -0.398 RESID 12 (G): CA 45.624 45.624 45.314 0.310 RESID 12 (G): H 10.293 10.293 8.499 1.794 RESID 13 (K): N 118.118 118.118 119.053 -0.935 RESID 13 (K): HA 4.659 4.659 4.474 0.185 RESID 13 (K): C 175.595 175.595 174.576 1.019 RESID 13 (K): CA 53.758 53.758 55.617 -1.859 RESID 13 (K): CB 36.339 36.339 35.483 0.856 RESID 13 (K): H 7.848 7.848 7.840 0.008 RESID 14 (V): N 126.591 126.591 124.227 2.364 RESID 14 (V): HA 4.755 4.755 4.376 0.379 RESID 14 (V): C 175.052 175.052 175.263 -0.211 RESID 14 (V): CA 62.070 62.070 62.210 -0.140 RESID 14 (V): CB 31.455 31.455 31.547 -0.092 RESID 14 (V): H 9.109 9.109 8.563 0.546 RESID 15 (N): N 126.287 126.287 125.986 0.301 RESID 15 (N): HA 4.815 4.815 4.956 -0.141 RESID 15 (N): C 176.340 176.340 176.095 0.245 RESID 15 (N): CA 52.275 52.275 51.494 0.781 RESID 15 (N): CB 39.220 39.220 41.597 -2.377 RESID 15 (N): H 10.071 10.071 8.572 1.499 RESID 16 (S): N 113.168 113.168 115.663 -2.495 RESID 16 (S): HA 4.047 4.047 4.220 -0.173 RESID 16 (S): C 176.197 176.197 176.032 0.165 RESID 16 (S): CA 62.681 62.681 61.353 1.328 RESID 16 (S): CB 62.681 62.681 63.159 -0.478 RESID 16 (S): H 8.825 8.825 8.695 0.130 RESID 17 (T): N 119.391 119.391 115.803 3.588 RESID 17 (T): HA 3.983 3.983 4.081 -0.098 RESID 17 (T): C 177.149 177.149 176.283 0.866 RESID 17 (T): CA 66.791 66.791 65.491 1.300 RESID 17 (T): CB 67.757 67.757 68.704 -0.947 RESID 17 (T): H 7.946 7.946 8.205 -0.259 RESID 18 (D): N 120.318 120.318 120.927 -0.609 RESID 18 (D): HA 4.370 4.370 4.326 0.044 RESID 18 (D): C 177.168 177.168 177.969 -0.801 RESID 18 (D): CA 58.914 58.914 57.673 1.240 RESID 18 (D): CB 42.162 42.162 40.859 1.303 RESID 18 (D): H 7.995 7.995 7.841 0.154 RESID 19 (A): N 120.191 120.191 123.098 -2.907 RESID 19 (A): HA 4.048 4.048 4.187 -0.139 RESID 19 (A): C 179.549 179.549 179.706 -0.157 RESID 19 (A): CA 55.413 55.413 55.054 0.359 RESID 19 (A): CB 17.313 17.313 18.337 -1.024 RESID 19 (A): H 7.085 7.085 7.541 -0.456 RESID 20 (V): N 120.613 120.613 118.836 1.777 RESID 20 (V): HA 3.611 3.611 3.729 -0.118 RESID 20 (V): C 178.153 178.153 177.563 0.590 RESID 20 (V): CA 66.767 66.767 65.147 1.620 RESID 20 (V): CB 31.868 31.868 31.255 0.614 RESID 20 (V): H 7.835 7.835 7.477 0.358 RESID 21 (A): N 121.767 121.767 122.676 -0.909 RESID 21 (A): HA 4.062 4.062 4.093 -0.031 RESID 21 (A): C 179.298 179.298 179.653 -0.355 RESID 21 (A): CA 55.244 55.244 55.236 0.008 RESID 21 (A): CB 17.789 17.789 18.254 -0.465 RESID 21 (A): H 7.804 7.804 7.873 -0.069 RESID 22 (L): N 117.555 117.555 119.301 -1.746 RESID 22 (L): HA 4.146 4.146 4.122 0.024 RESID 22 (L): C 177.914 177.914 178.470 -0.556 RESID 22 (L): CA 57.693 57.693 57.249 0.444 RESID 22 (L): CB 41.515 41.515 41.720 -0.205 RESID 22 (L): H 8.619 8.619 7.653 0.966 RESID 23 (K): N 120.335 120.335 119.416 0.919 RESID 23 (K): HA 3.919 3.919 4.010 -0.091 RESID 23 (K): C 177.731 177.731 179.219 -1.488 RESID 23 (K): CA 60.337 60.337 59.560 0.777 RESID 23 (K): CB 32.098 32.098 32.245 -0.146 RESID 23 (K): H 8.230 8.230 7.612 0.618 RESID 24 (R): N 116.831 116.831 118.619 -1.788 RESID 24 (R): HA 3.959 3.959 4.066 -0.107 RESID 24 (R): C 178.616 178.616 178.698 -0.082 RESID 24 (R): CA 59.957 59.957 59.512 0.445 RESID 24 (R): CB 29.563 29.563 29.971 -0.408 RESID 24 (R): H 7.927 7.927 7.503 0.424 RESID 25 (Y): N 120.960 120.960 121.165 -0.205 RESID 25 (Y): HA 4.210 4.210 4.173 0.037 RESID 25 (Y): C 179.465 179.465 178.386 1.079 RESID 25 (Y): CA 61.845 61.845 61.792 0.053 RESID 25 (Y): CB 39.065 39.065 38.465 0.600 RESID 25 (Y): H 8.321 8.321 7.652 0.669 RESID 26 (V): N 120.405 120.405 117.738 2.667 RESID 26 (V): HA 3.774 3.774 3.893 -0.119 RESID 26 (V): C 177.826 177.826 177.162 0.664 RESID 26 (V): CA 65.440 65.440 65.066 0.374 RESID 26 (V): CB 31.557 31.557 32.033 -0.476 RESID 26 (V): H 8.803 8.803 7.862 0.941 RESID 27 (L): N 119.247 119.247 118.886 0.361 RESID 27 (L): HA 4.276 4.276 4.401 -0.124 RESID 27 (L): C 176.753 176.753 176.085 0.668 RESID 27 (L): CA 55.675 55.675 54.362 1.313 RESID 27 (L): CB 41.593 41.593 41.642 -0.049 RESID 27 (L): H 7.898 7.898 7.190 0.708 RESID 28 (R): N 116.082 116.082 116.841 -0.759 RESID 28 (R): HA 4.114 4.114 3.856 0.258 RESID 28 (R): C 176.521 176.521 175.876 0.645 RESID 28 (R): CA 56.154 56.154 57.138 -0.984 RESID 28 (R): CB 27.471 27.471 27.745 -0.275 RESID 28 (R): H 7.993 7.993 7.699 0.294 RESID 29 (S): N 113.579 113.579 114.494 -0.915 RESID 29 (S): HA 4.305 4.305 4.341 -0.036 RESID 29 (S): C 175.368 175.368 175.453 -0.085 RESID 29 (S): CA 59.699 59.699 60.190 -0.490 RESID 29 (S): CB 63.908 63.908 63.782 0.126 RESID 29 (S): H 8.094 8.094 8.308 -0.214 RESID 30 (G): N 109.920 109.920 108.394 1.526 RESID 30 (G): C 174.115 174.115 174.045 0.070 RESID 30 (G): CA 45.771 45.771 44.882 0.889 RESID 30 (G): H 8.577 8.577 8.321 0.256 RESID 31 (I): N 119.084 119.084 119.290 -0.206 RESID 31 (I): HA 4.358 4.358 4.235 0.123 RESID 31 (I): C 174.392 174.392 175.443 -1.051 RESID 31 (I): CA 60.246 60.246 60.762 -0.516 RESID 31 (I): CB 39.579 39.579 39.224 0.355 RESID 31 (I): H 7.387 7.387 7.475 -0.088 RESID 32 (S): N 120.582 120.582 122.260 -1.678 RESID 32 (S): HA 4.845 4.845 4.815 0.030 RESID 32 (S): C 173.891 173.891 174.068 -0.177 RESID 32 (S): CA 57.603 57.603 57.767 -0.165 RESID 32 (S): CB 63.849 63.849 62.853 0.996 RESID 32 (S): H 8.339 8.339 8.449 -0.110 RESID 33 (I): N 116.629 116.629 121.554 -4.925 RESID 33 (I): HA 4.633 4.633 4.801 -0.168 RESID 33 (I): C 174.195 174.195 174.426 -0.231 RESID 33 (I): CA 59.112 59.112 58.932 0.180 RESID 33 (I): CB 42.582 42.582 40.836 1.746 RESID 33 (I): H 7.873 7.873 8.034 -0.161 RESID 34 (N): N 118.342 118.342 119.768 -1.426 RESID 34 (N): HA 4.736 4.736 5.029 -0.293 RESID 34 (N): C 176.217 176.217 175.815 0.402 RESID 34 (N): CA 52.186 52.186 52.254 -0.068 RESID 34 (N): CB 36.499 36.499 39.134 -2.635 RESID 34 (N): H 8.839 8.839 8.257 0.582 RESID 35 (T): N 116.120 116.120 116.956 -0.836 RESID 35 (T): HA 3.559 3.559 3.958 -0.399 RESID 35 (T): C 177.347 177.347 175.977 1.370 RESID 35 (T): CA 64.686 64.686 66.074 -1.388 RESID 35 (T): CB 67.758 67.758 69.008 -1.250 RESID 35 (T): H 7.939 7.939 8.371 -0.432 RESID 36 (D): N 123.528 123.528 121.266 2.262 RESID 36 (D): HA 4.420 4.420 4.401 0.019 RESID 36 (D): C 177.752 177.752 177.496 0.256 RESID 36 (D): CA 57.074 57.074 57.035 0.039 RESID 36 (D): CB 39.898 39.898 40.465 -0.567 RESID 36 (D): H 7.980 7.980 8.886 -0.906 RESID 37 (N): N 115.690 115.690 116.436 -0.746 RESID 37 (N): HA 4.266 4.266 4.560 -0.294 RESID 37 (N): C 175.589 175.589 176.914 -1.325 RESID 37 (N): CA 52.560 52.560 55.016 -2.456 RESID 37 (N): CB 37.963 37.963 38.458 -0.495 RESID 37 (N): H 7.251 7.251 8.301 -1.050 RESID 38 (A): N 119.560 119.560 123.250 -3.690 RESID 38 (A): HA 4.080 4.080 4.079 0.001 RESID 38 (A): C 173.638 173.638 178.003 -4.365 RESID 38 (A): CA 52.220 52.220 54.035 -1.815 RESID 38 (A): CB 22.871 22.871 18.793 4.078 RESID 38 (A): H 7.142 7.142 8.336 -1.194 RESID 39 (D): N 115.003 115.003 119.790 -4.787 RESID 39 (D): HA 4.940 4.940 4.715 0.225 RESID 39 (D): C 177.163 177.163 177.017 0.146 RESID 39 (D): CA 52.171 52.171 54.898 -2.727 RESID 39 (D): CB 38.946 38.946 39.943 -0.997 RESID 39 (D): H 7.096 7.096 7.832 -0.736 RESID 40 (L): N 123.245 123.245 124.284 -1.039 RESID 40 (L): HA 4.071 4.071 4.242 -0.171 RESID 40 (L): C 175.865 175.865 177.511 -1.646 RESID 40 (L): CA 56.593 56.593 55.964 0.629 RESID 40 (L): CB 41.929 41.929 42.216 -0.287 RESID 40 (L): H 8.572 8.572 7.948 0.624 RESID 41 (N): N 112.723 112.723 113.295 -0.572 RESID 41 (N): HA 4.999 4.999 5.117 -0.118 RESID 41 (N): C 173.846 173.846 175.286 -1.440 RESID 41 (N): CA 51.233 51.233 51.822 -0.589 RESID 41 (N): CB 37.395 37.395 38.987 -1.592 RESID 41 (N): H 8.004 8.004 7.824 0.180 RESID 42 (E): N 115.798 115.798 116.121 -0.323 RESID 42 (E): HA 3.952 3.952 4.279 -0.327 RESID 42 (E): C 175.172 175.172 175.835 -0.663 RESID 42 (E): CA 57.351 57.351 57.728 -0.377 RESID 42 (E): CB 28.221 28.221 26.854 1.367 RESID 42 (E): H 7.642 7.642 8.491 -0.849 RESID 43 (D): N 117.453 117.453 118.207 -0.754 RESID 43 (D): HA 4.839 4.839 4.550 0.289 RESID 43 (D): C 178.129 178.129 177.797 0.332 RESID 43 (D): CA 52.638 52.638 54.153 -1.515 RESID 43 (D): CB 41.214 41.214 41.158 0.056 RESID 43 (D): H 8.473 8.473 8.757 -0.284 RESID 44 (G): N 112.490 112.490 107.864 4.626 RESID 44 (G): C 173.717 173.717 173.688 0.029 RESID 44 (G): CA 45.317 45.317 44.901 0.416 RESID 44 (G): H 10.139 10.139 8.663 1.476 RESID 45 (R): N 118.154 118.154 118.822 -0.668 RESID 45 (R): HA 4.788 4.788 4.609 0.179 RESID 45 (R): C 175.602 175.602 174.410 1.192 RESID 45 (R): CA 53.832 53.832 54.174 -0.342 RESID 45 (R): CB 33.664 33.664 32.943 0.721 RESID 45 (R): H 7.994 7.994 8.814 -0.820 RESID 46 (V): N 126.392 126.392 123.167 3.225 RESID 46 (V): HA 4.790 4.790 4.252 0.538 RESID 46 (V): C 174.644 174.644 175.306 -0.662 RESID 46 (V): CA 61.729 61.729 61.964 -0.235 RESID 46 (V): CB 31.666 31.666 30.424 1.242 RESID 46 (V): H 9.115 9.115 8.546 0.569 RESID 47 (N): N 126.737 126.737 126.024 0.713 RESID 47 (N): HA 4.875 4.875 4.939 -0.064 RESID 47 (N): C 176.467 176.467 175.809 0.658 RESID 47 (N): CA 52.040 52.040 51.650 0.390 RESID 47 (N): CB 39.187 39.187 39.495 -0.308 RESID 47 (N): H 10.077 10.077 7.682 2.395 RESID 48 (S): N 113.409 113.409 114.610 -1.201 RESID 48 (S): HA 4.086 4.086 4.157 -0.071 RESID 48 (S): C 176.671 176.671 176.084 0.587 RESID 48 (S): CA 62.375 62.375 61.833 0.542 RESID 48 (S): CB 62.375 62.375 62.821 -0.445 RESID 48 (S): H 8.936 8.936 8.793 0.143 RESID 49 (T): N 121.885 121.885 118.277 3.608 RESID 49 (T): HA 4.112 4.112 3.951 0.161 RESID 49 (T): C 177.320 177.320 176.447 0.873 RESID 49 (T): CA 66.713 66.713 66.235 0.478 RESID 49 (T): CB 67.787 67.787 68.421 -0.634 RESID 49 (T): H 8.124 8.124 7.631 0.493 RESID 50 (D): N 120.401 120.401 122.359 -1.958 RESID 50 (D): HA 4.370 4.370 4.332 0.038 RESID 50 (D): C 177.033 177.033 178.211 -1.178 RESID 50 (D): CA 58.820 58.820 57.284 1.536 RESID 50 (D): CB 41.708 41.708 40.122 1.586 RESID 50 (D): H 7.560 7.560 7.715 -0.155 RESID 51 (L): N 118.174 118.174 119.755 -1.581 RESID 51 (L): HA 4.188 4.188 4.028 0.160 RESID 51 (L): C 177.441 177.441 178.541 -1.100 RESID 51 (L): CA 58.137 58.137 58.591 -0.454 RESID 51 (L): CB 41.847 41.847 41.842 0.005 RESID 51 (L): H 7.134 7.134 7.662 -0.528 RESID 52 (G): N 105.596 105.596 104.931 0.665 RESID 52 (G): C 176.764 176.764 175.917 0.847 RESID 52 (G): CA 47.642 47.642 46.794 0.848 RESID 52 (G): H 8.034 8.034 7.547 0.487 RESID 53 (I): N 122.043 122.043 122.775 -0.732 RESID 53 (I): HA 3.449 3.449 3.725 -0.276 RESID 53 (I): C 177.112 177.112 177.252 -0.140 RESID 53 (I): CA 65.388 65.388 64.072 1.316 RESID 53 (I): CB 38.258 38.258 38.051 0.207 RESID 53 (I): H 7.611 7.611 7.289 0.322 RESID 54 (L): N 120.787 120.787 121.094 -0.307 RESID 54 (L): HA 3.941 3.941 3.963 -0.022 RESID 54 (L): C 175.340 175.340 178.356 -3.016 RESID 54 (L): CA 58.195 58.195 59.261 -1.067 RESID 54 (L): CB 41.221 41.221 41.957 -0.736 RESID 54 (L): H 8.323 8.323 8.603 -0.280 RESID 55 (K): N 116.833 116.833 118.260 -1.427 RESID 55 (K): HA 3.884 3.884 3.944 -0.060 RESID 55 (K): C 179.067 179.067 179.298 -0.231 RESID 55 (K): CA 60.651 60.651 59.881 0.770 RESID 55 (K): CB 32.009 32.009 32.172 -0.164 RESID 55 (K): H 8.356 8.356 7.747 0.609 RESID 56 (R): N 117.092 117.092 119.064 -1.972 RESID 56 (R): HA 3.916 3.916 4.322 -0.406 RESID 56 (R): C 178.223 178.223 178.872 -0.649 RESID 56 (R): CA 60.351 60.351 59.268 1.083 RESID 56 (R): CB 30.780 30.780 30.207 0.573 RESID 56 (R): H 7.543 7.543 7.637 -0.094 RESID 57 (Y): N 122.187 122.187 121.911 0.276 RESID 57 (Y): HA 4.392 4.392 4.497 -0.105 RESID 57 (Y): C 180.009 180.009 178.624 1.385 RESID 57 (Y): CA 61.579 61.579 61.304 0.275 RESID 57 (Y): CB 38.836 38.836 38.497 0.339 RESID 57 (Y): H 8.592 8.592 8.147 0.445 RESID 58 (I): N 122.825 122.825 116.159 6.666 RESID 58 (I): HA 3.680 3.680 3.875 -0.195 RESID 58 (I): C 178.186 178.186 176.017 2.169 RESID 58 (I): CA 64.768 64.768 63.313 1.455 RESID 58 (I): CB 37.720 37.720 38.190 -0.470 RESID 58 (I): H 8.779 8.779 7.731 1.048 RESID 59 (L): N 118.552 118.552 118.978 -0.426 RESID 59 (L): HA 4.223 4.223 4.337 -0.114 RESID 59 (L): C 175.937 175.937 176.209 -0.272 RESID 59 (L): CA 55.512 55.512 54.032 1.480 RESID 59 (L): CB 42.426 42.426 41.611 0.815 RESID 59 (L): H 7.539 7.539 7.164 0.375 RESID 60 (K): N 113.650 113.650 116.875 -3.225 RESID 60 (K): HA 3.995 3.995 3.801 0.194 RESID 60 (K): C 176.535 176.535 176.194 0.341 RESID 60 (K): CA 57.291 57.291 57.749 -0.458 RESID 60 (K): CB 28.271 28.271 29.976 -1.705 RESID 60 (K): H 7.815 7.815 7.498 0.317 RESID 61 (E): N 117.535 117.535 116.340 1.195 RESID 61 (E): HA 4.144 4.144 4.250 -0.106 RESID 61 (E): C 176.992 176.992 176.458 0.534 RESID 61 (E): CA 57.689 57.689 57.963 -0.274 RESID 61 (E): CB 30.692 30.692 30.869 -0.177 RESID 61 (E): H 8.438 8.438 8.082 0.356 RESID 62 (I): N 112.102 112.102 114.689 -2.587 RESID 62 (I): HA 4.383 4.383 4.543 -0.160 RESID 62 (I): C 175.425 175.425 174.616 0.809 RESID 62 (I): CA 59.926 59.926 60.041 -0.115 RESID 62 (I): CB 41.748 41.748 40.782 0.966 RESID 62 (I): H 6.867 6.867 7.282 -0.415 RESID 63 (D): N 119.719 119.719 123.212 -3.493 RESID 63 (D): HA 4.674 4.674 4.677 -0.003 RESID 63 (D): C 176.202 176.202 176.656 -0.454 RESID 63 (D): CA 54.818 54.818 54.167 0.651 RESID 63 (D): CB 42.217 42.217 41.037 1.180 RESID 63 (D): H 8.561 8.561 8.740 -0.179 RESID 64 (T): N 113.289 113.289 117.386 -4.097 RESID 64 (T): HA 4.712 4.712 4.369 0.343 RESID 64 (T): C 170.854 170.854 173.128 -2.274 RESID 64 (T): CA 61.269 61.269 62.719 -1.450 RESID 64 (T): CB 71.993 71.993 69.003 2.990 RESID 64 (T): H 7.410 7.410 7.795 -0.385 RESID 65 (L): N 121.012 121.012 127.797 -6.785 RESID 65 (L): HA 4.229 4.229 4.698 -0.469 RESID 65 (L): C 174.763 174.763 174.906 -0.143 RESID 65 (L): CA 51.635 51.635 51.398 0.237 RESID 65 (L): CB 44.520 44.520 44.387 0.133 RESID 65 (L): H 7.877 7.877 8.311 -0.434 RESID 66 (P): HA 3.992 3.992 4.136 -0.144 RESID 66 (P): C 174.419 174.419 174.933 -0.514 RESID 66 (P): CA 62.310 62.310 62.100 0.210 RESID 66 (P): CB 35.226 35.226 32.222 3.004 RESID 67 (Y): N 122.616 122.616 120.154 2.462 RESID 67 (Y): HA 4.656 4.656 4.278 0.378 RESID 67 (Y): C 174.446 174.446 175.675 -1.229 RESID 67 (Y): CA 58.011 58.011 59.409 -1.398 RESID 67 (Y): CB 41.081 41.081 39.557 1.524 RESID 67 (Y): H 8.662 8.662 8.182 0.480 RESID 68 (K): N 126.223 126.223 128.817 -2.594 RESID 68 (K): HA 4.268 4.268 4.337 -0.069 RESID 68 (K): C 174.748 174.748 174.546 0.202 RESID 68 (K): CA 55.603 55.603 55.765 -0.162 RESID 68 (K): CB 32.770 32.770 32.468 0.302 RESID 68 (K): H 8.112 8.112 8.105 0.007 N HA C CA CB H RESID 3 (K): 1.065 -0.178 -0.460 0.198 0.899 0.009 RESID 4 (L): 1.347 0.089 -0.096 -0.320 -4.862 -0.184 RESID 5 (Y): -0.939 -0.731 -1.948 3.181 1.773 -0.549 RESID 6 (G): -5.525 ----- -0.250 0.379 ----- 0.437 RESID 7 (D): -1.811 -0.341 0.785 0.245 -2.305 0.368 RESID 8 (V): 0.012 -0.154 -1.152 0.237 -0.459 -0.599 RESID 9 (N): -0.657 0.421 -0.775 -2.041 -0.584 0.025 RESID 10 (D): -3.488 -0.146 -0.311 0.888 0.756 -0.679 RESID 11 (D): 2.459 0.179 1.141 -0.945 -1.343 -0.126 RESID 12 (G): 3.969 ----- -0.398 0.310 ----- 1.794 RESID 13 (K): -0.935 0.185 1.019 -1.859 0.856 0.008 RESID 14 (V): 2.364 0.379 -0.211 -0.140 -0.092 0.546 RESID 15 (N): 0.301 -0.141 0.245 0.781 -2.377 1.499 RESID 16 (S): -2.495 -0.173 0.165 1.328 -0.478 0.130 RESID 17 (T): 3.588 -0.098 0.866 1.300 -0.947 -0.259 RESID 18 (D): -0.609 0.044 -0.801 1.240 1.303 0.154 RESID 19 (A): -2.907 -0.139 -0.157 0.359 -1.024 -0.456 RESID 20 (V): 1.777 -0.118 0.590 1.620 0.614 0.358 RESID 21 (A): -0.909 -0.031 -0.355 0.008 -0.465 -0.069 RESID 22 (L): -1.746 0.024 -0.556 0.444 -0.205 0.966 RESID 23 (K): 0.919 -0.091 -1.488 0.777 -0.146 0.618 RESID 24 (R): -1.788 -0.107 -0.082 0.445 -0.408 0.424 RESID 25 (Y): -0.205 0.037 1.079 0.053 0.600 0.669 RESID 26 (V): 2.667 -0.119 0.664 0.374 -0.476 0.941 RESID 27 (L): 0.361 -0.124 0.668 1.313 -0.049 0.708 RESID 28 (R): -0.759 0.258 0.645 -0.984 -0.275 0.294 RESID 29 (S): -0.915 -0.036 -0.085 -0.490 0.126 -0.214 RESID 30 (G): 1.526 ----- 0.070 0.889 ----- 0.256 RESID 31 (I): -0.206 0.123 -1.051 -0.516 0.355 -0.088 RESID 32 (S): -1.678 0.030 -0.177 -0.165 0.996 -0.110 RESID 33 (I): -4.925 -0.168 -0.231 0.180 1.746 -0.161 RESID 34 (N): -1.426 -0.293 0.402 -0.068 -2.635 0.582 RESID 35 (T): -0.836 -0.399 1.370 -1.388 -1.250 -0.432 RESID 36 (D): 2.262 0.019 0.256 0.039 -0.567 -0.906 RESID 37 (N): -0.746 -0.294 -1.325 -2.456 -0.495 -1.050 RESID 38 (A): -3.690 0.001 -4.365 -1.815 4.078 -1.194 RESID 39 (D): -4.787 0.225 0.146 -2.727 -0.997 -0.736 RESID 40 (L): -1.039 -0.171 -1.646 0.629 -0.287 0.624 RESID 41 (N): -0.572 -0.118 -1.440 -0.589 -1.592 0.180 RESID 42 (E): -0.323 -0.327 -0.663 -0.377 1.367 -0.849 RESID 43 (D): -0.754 0.289 0.332 -1.515 0.056 -0.284 RESID 44 (G): 4.626 ----- 0.029 0.416 ----- 1.476 RESID 45 (R): -0.668 0.179 1.192 -0.342 0.721 -0.820 RESID 46 (V): 3.225 0.538 -0.662 -0.235 1.242 0.569 RESID 47 (N): 0.713 -0.064 0.658 0.390 -0.308 2.395 RESID 48 (S): -1.201 -0.071 0.587 0.542 -0.445 0.143 RESID 49 (T): 3.608 0.161 0.873 0.478 -0.634 0.493 RESID 50 (D): -1.958 0.038 -1.178 1.536 1.586 -0.155 RESID 51 (L): -1.581 0.160 -1.100 -0.454 0.005 -0.528 RESID 52 (G): 0.665 ----- 0.847 0.848 ----- 0.487 RESID 53 (I): -0.732 -0.276 -0.140 1.316 0.207 0.322 RESID 54 (L): -0.307 -0.022 -3.016 -1.067 -0.736 -0.280 RESID 55 (K): -1.427 -0.060 -0.231 0.770 -0.164 0.609 RESID 56 (R): -1.972 -0.406 -0.649 1.083 0.573 -0.094 RESID 57 (Y): 0.276 -0.105 1.385 0.275 0.339 0.445 RESID 58 (I): 6.666 -0.195 2.169 1.455 -0.470 1.048 RESID 59 (L): -0.426 -0.114 -0.272 1.480 0.815 0.375 RESID 60 (K): -3.225 0.194 0.341 -0.458 -1.705 0.317 RESID 61 (E): 1.195 -0.106 0.534 -0.274 -0.177 0.356 RESID 62 (I): -2.587 -0.160 0.809 -0.115 0.966 -0.415 RESID 63 (D): -3.493 -0.003 -0.454 0.651 1.180 -0.179 RESID 64 (T): -4.097 0.343 -2.274 -1.450 2.990 -0.385 RESID 65 (L): -6.785 -0.469 -0.143 0.237 0.133 -0.434 RESID 66 (P): ----- -0.144 -0.514 0.210 3.004 ----- RESID 67 (Y): 2.462 0.378 -1.229 -1.398 1.524 0.480 RESID 68 (K): -2.594 -0.069 0.202 -0.162 0.302 0.007 DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 66 Average Difference: 0.471 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 72 Average Difference: 0.000 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 67 Average Difference: 0.165 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 67 Average Difference: -0.075 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 62 Average Difference: -0.041 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 66 Average Difference: -0.145 +/- 0.665 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.745 0.955 RESID 2 (T): HA 4.313 4.313 4.403 -0.090 RESID 2 (T): C 173.968 173.968 174.802 -0.834 RESID 2 (T): CA 62.326 62.326 61.627 0.699 RESID 2 (T): CB 70.154 70.154 69.802 0.352 RESID 2 (T): H 8.657 8.657 8.332 0.325 RESID 3 (K): N 125.500 125.500 125.971 -0.471 RESID 3 (K): HA 4.065 4.065 4.266 -0.201 RESID 3 (K): C 174.926 174.926 175.419 -0.493 RESID 3 (K): CA 56.839 56.839 56.626 0.214 RESID 3 (K): CB 32.777 32.777 31.938 0.839 RESID 3 (K): H 8.318 8.318 8.408 -0.090 RESID 4 (L): N 127.473 127.473 125.786 1.687 RESID 4 (L): HA 4.483 4.483 4.490 -0.007 RESID 4 (L): C 174.734 174.734 174.974 -0.240 RESID 4 (L): CA 53.259 53.259 53.220 0.039 RESID 4 (L): CB 40.929 40.929 45.582 -4.653 RESID 4 (L): H 7.726 7.726 7.780 -0.054 RESID 5 (Y): N 123.074 123.074 124.040 -0.966 RESID 5 (Y): HA 3.623 3.623 4.352 -0.729 RESID 5 (Y): C 175.406 175.406 176.794 -1.388 RESID 5 (Y): CA 61.812 61.812 59.269 2.543 RESID 5 (Y): CB 39.110 39.110 37.434 1.677 RESID 5 (Y): H 7.816 7.816 8.464 -0.648 RESID 6 (G): N 108.614 108.614 114.590 -5.976 RESID 6 (G): C 172.585 172.585 173.002 -0.417 RESID 6 (G): CA 45.387 45.387 45.197 0.190 RESID 6 (G): H 8.915 8.915 8.540 0.375 RESID 7 (D): N 118.023 118.023 120.442 -2.419 RESID 7 (D): HA 4.984 4.984 5.421 -0.437 RESID 7 (D): C 177.806 177.806 177.183 0.623 RESID 7 (D): CA 52.192 52.192 51.621 0.571 RESID 7 (D): CB 39.150 39.150 41.151 -2.001 RESID 7 (D): H 7.976 7.976 7.653 0.323 RESID 8 (V): N 120.293 120.293 119.265 1.028 RESID 8 (V): HA 3.983 3.983 4.074 -0.091 RESID 8 (V): C 175.717 175.717 176.733 -1.016 RESID 8 (V): CA 63.446 63.446 64.369 -0.923 RESID 8 (V): CB 31.271 31.271 31.570 -0.299 RESID 8 (V): H 8.156 8.156 8.203 -0.047 RESID 9 (N): N 115.226 115.226 116.407 -1.181 RESID 9 (N): HA 4.989 4.989 4.532 0.457 RESID 9 (N): C 174.626 174.626 175.060 -0.434 RESID 9 (N): CA 50.950 50.950 52.998 -2.047 RESID 9 (N): CB 37.701 37.701 38.258 -0.557 RESID 9 (N): H 8.008 8.008 8.076 -0.068 RESID 10 (D): N 115.600 115.600 117.320 -1.720 RESID 10 (D): HA 4.436 4.436 4.586 -0.150 RESID 10 (D): C 175.125 175.125 174.813 0.312 RESID 10 (D): CA 56.235 56.235 55.565 0.671 RESID 10 (D): CB 40.200 40.200 39.473 0.727 RESID 10 (D): H 7.374 7.374 7.969 -0.595 RESID 11 (D): N 118.402 118.402 116.307 2.095 RESID 11 (D): HA 4.817 4.817 4.655 0.162 RESID 11 (D): C 178.299 178.299 177.277 1.022 RESID 11 (D): CA 52.821 52.821 53.481 -0.660 RESID 11 (D): CB 41.114 41.114 41.848 -0.734 RESID 11 (D): H 8.801 8.801 8.905 -0.104 RESID 12 (G): N 112.353 112.353 107.658 4.695 RESID 12 (G): C 173.284 173.284 173.968 -0.684 RESID 12 (G): CA 45.624 45.624 45.054 0.570 RESID 12 (G): H 10.293 10.293 8.208 2.085 RESID 13 (K): N 118.118 118.118 119.699 -1.581 RESID 13 (K): HA 4.659 4.659 4.547 0.112 RESID 13 (K): C 175.595 175.595 174.468 1.127 RESID 13 (K): CA 53.758 53.758 55.711 -1.953 RESID 13 (K): CB 36.339 36.339 35.695 0.644 RESID 13 (K): H 7.848 7.848 8.774 -0.926 RESID 14 (V): N 126.591 126.591 124.372 2.219 RESID 14 (V): HA 4.755 4.755 4.404 0.351 RESID 14 (V): C 175.052 175.052 175.365 -0.313 RESID 14 (V): CA 62.070 62.070 61.732 0.338 RESID 14 (V): CB 31.455 31.455 30.109 1.346 RESID 14 (V): H 9.109 9.109 8.402 0.707 RESID 15 (N): N 126.287 126.287 125.820 0.467 RESID 15 (N): HA 4.815 4.815 4.942 -0.127 RESID 15 (N): C 176.340 176.340 176.810 -0.470 RESID 15 (N): CA 52.275 52.275 51.728 0.547 RESID 15 (N): CB 39.220 39.220 42.002 -2.782 RESID 15 (N): H 10.071 10.071 8.472 1.599 RESID 16 (S): N 113.168 113.168 116.898 -3.730 RESID 16 (S): HA 4.047 4.047 4.311 -0.264 RESID 16 (S): C 176.197 176.197 176.066 0.131 RESID 16 (S): CA 62.681 62.681 61.984 0.697 RESID 16 (S): CB 62.681 62.681 62.518 0.163 RESID 16 (S): H 8.825 8.825 8.839 -0.014 RESID 17 (T): N 119.391 119.391 117.861 1.530 RESID 17 (T): HA 3.983 3.983 4.119 -0.136 RESID 17 (T): C 177.149 177.149 176.892 0.257 RESID 17 (T): CA 66.791 66.791 65.986 0.806 RESID 17 (T): CB 67.757 67.757 68.041 -0.284 RESID 17 (T): H 7.946 7.946 8.267 -0.321 RESID 18 (D): N 120.318 120.318 121.295 -0.977 RESID 18 (D): HA 4.370 4.370 4.492 -0.122 RESID 18 (D): C 177.168 177.168 177.823 -0.655 RESID 18 (D): CA 58.914 58.914 57.764 1.150 RESID 18 (D): CB 42.162 42.162 40.383 1.779 RESID 18 (D): H 7.995 7.995 7.929 0.066 RESID 19 (A): N 120.191 120.191 122.832 -2.641 RESID 19 (A): HA 4.048 4.048 4.068 -0.020 RESID 19 (A): C 179.549 179.549 179.149 0.400 RESID 19 (A): CA 55.413 55.413 55.221 0.192 RESID 19 (A): CB 17.313 17.313 18.540 -1.227 RESID 19 (A): H 7.085 7.085 7.231 -0.146 RESID 20 (V): N 120.613 120.613 118.455 2.158 RESID 20 (V): HA 3.611 3.611 3.740 -0.129 RESID 20 (V): C 178.153 178.153 177.426 0.727 RESID 20 (V): CA 66.767 66.767 65.451 1.317 RESID 20 (V): CB 31.868 31.868 31.272 0.596 RESID 20 (V): H 7.835 7.835 7.743 0.092 RESID 21 (A): N 121.767 121.767 122.597 -0.830 RESID 21 (A): HA 4.062 4.062 4.146 -0.084 RESID 21 (A): C 179.298 179.298 179.625 -0.327 RESID 21 (A): CA 55.244 55.244 55.033 0.211 RESID 21 (A): CB 17.789 17.789 18.315 -0.526 RESID 21 (A): H 7.804 7.804 7.466 0.338 RESID 22 (L): N 117.555 117.555 119.719 -2.164 RESID 22 (L): HA 4.146 4.146 4.161 -0.015 RESID 22 (L): C 177.914 177.914 178.523 -0.609 RESID 22 (L): CA 57.693 57.693 57.534 0.159 RESID 22 (L): CB 41.515 41.515 41.887 -0.372 RESID 22 (L): H 8.619 8.619 7.754 0.865 RESID 23 (K): N 120.335 120.335 119.650 0.685 RESID 23 (K): HA 3.919 3.919 4.062 -0.143 RESID 23 (K): C 177.731 177.731 179.211 -1.480 RESID 23 (K): CA 60.337 60.337 59.177 1.160 RESID 23 (K): CB 32.098 32.098 32.168 -0.070 RESID 23 (K): H 8.230 8.230 7.791 0.439 RESID 24 (R): N 116.831 116.831 118.293 -1.462 RESID 24 (R): HA 3.959 3.959 4.060 -0.101 RESID 24 (R): C 178.616 178.616 178.805 -0.189 RESID 24 (R): CA 59.957 59.957 59.455 0.502 RESID 24 (R): CB 29.563 29.563 29.819 -0.256 RESID 24 (R): H 7.927 7.927 7.579 0.348 RESID 25 (Y): N 120.960 120.960 121.111 -0.151 RESID 25 (Y): HA 4.210 4.210 4.243 -0.033 RESID 25 (Y): C 179.465 179.465 178.355 1.110 RESID 25 (Y): CA 61.845 61.845 60.811 1.034 RESID 25 (Y): CB 39.065 39.065 38.181 0.884 RESID 25 (Y): H 8.321 8.321 7.720 0.601 RESID 26 (V): N 120.405 120.405 116.647 3.758 RESID 26 (V): HA 3.774 3.774 3.694 0.080 RESID 26 (V): C 177.826 177.826 177.166 0.660 RESID 26 (V): CA 65.440 65.440 64.965 0.475 RESID 26 (V): CB 31.557 31.557 31.584 -0.027 RESID 26 (V): H 8.803 8.803 7.678 1.125 RESID 27 (L): N 119.247 119.247 119.248 -0.001 RESID 27 (L): HA 4.276 4.276 4.358 -0.082 RESID 27 (L): C 176.753 176.753 176.357 0.396 RESID 27 (L): CA 55.675 55.675 54.203 1.472 RESID 27 (L): CB 41.593 41.593 41.663 -0.070 RESID 27 (L): H 7.898 7.898 7.462 0.436 RESID 28 (R): N 116.082 116.082 118.083 -2.001 RESID 28 (R): HA 4.114 4.114 3.897 0.217 RESID 28 (R): C 176.521 176.521 176.222 0.299 RESID 28 (R): CA 56.154 56.154 57.165 -1.011 RESID 28 (R): CB 27.471 27.471 27.149 0.322 RESID 28 (R): H 7.993 7.993 7.720 0.273 RESID 29 (S): N 113.579 113.579 113.819 -0.240 RESID 29 (S): HA 4.305 4.305 4.470 -0.165 RESID 29 (S): C 175.368 175.368 175.173 0.195 RESID 29 (S): CA 59.699 59.699 59.423 0.276 RESID 29 (S): CB 63.908 63.908 63.611 0.297 RESID 29 (S): H 8.094 8.094 7.991 0.103 RESID 30 (G): N 109.920 109.920 109.701 0.219 RESID 30 (G): C 174.115 174.115 173.917 0.198 RESID 30 (G): CA 45.771 45.771 45.680 0.091 RESID 30 (G): H 8.577 8.577 8.359 0.218 RESID 31 (I): N 119.084 119.084 119.594 -0.510 RESID 31 (I): HA 4.358 4.358 4.306 0.052 RESID 31 (I): C 174.392 174.392 174.711 -0.319 RESID 31 (I): CA 60.246 60.246 60.573 -0.327 RESID 31 (I): CB 39.579 39.579 39.385 0.194 RESID 31 (I): H 7.387 7.387 7.824 -0.437 RESID 32 (S): N 120.582 120.582 123.719 -3.137 RESID 32 (S): HA 4.845 4.845 4.607 0.238 RESID 32 (S): C 173.891 173.891 174.227 -0.336 RESID 32 (S): CA 57.603 57.603 57.600 0.003 RESID 32 (S): CB 63.849 63.849 63.461 0.388 RESID 32 (S): H 8.339 8.339 8.470 -0.131 RESID 33 (I): N 116.629 116.629 121.489 -4.860 RESID 33 (I): HA 4.633 4.633 4.449 0.184 RESID 33 (I): C 174.195 174.195 174.143 0.052 RESID 33 (I): CA 59.112 59.112 58.684 0.428 RESID 33 (I): CB 42.582 42.582 40.436 2.146 RESID 33 (I): H 7.873 7.873 7.590 0.283 RESID 34 (N): N 118.342 118.342 119.457 -1.115 RESID 34 (N): HA 4.736 4.736 4.799 -0.063 RESID 34 (N): C 176.217 176.217 176.280 -0.063 RESID 34 (N): CA 52.186 52.186 52.709 -0.523 RESID 34 (N): CB 36.499 36.499 39.090 -2.591 RESID 34 (N): H 8.839 8.839 8.150 0.689 RESID 35 (T): N 116.120 116.120 117.345 -1.225 RESID 35 (T): HA 3.559 3.559 4.128 -0.569 RESID 35 (T): C 177.347 177.347 175.976 1.371 RESID 35 (T): CA 64.686 64.686 65.750 -1.064 RESID 35 (T): CB 67.758 67.758 69.054 -1.296 RESID 35 (T): H 7.939 7.939 8.335 -0.396 RESID 36 (D): N 123.528 123.528 122.732 0.796 RESID 36 (D): HA 4.420 4.420 4.408 0.012 RESID 36 (D): C 177.752 177.752 177.173 0.579 RESID 36 (D): CA 57.074 57.074 57.605 -0.531 RESID 36 (D): CB 39.898 39.898 40.659 -0.761 RESID 36 (D): H 7.980 7.980 8.857 -0.877 RESID 37 (N): N 115.690 115.690 115.983 -0.293 RESID 37 (N): HA 4.266 4.266 4.563 -0.297 RESID 37 (N): C 175.589 175.589 176.704 -1.115 RESID 37 (N): CA 52.560 52.560 54.804 -2.244 RESID 37 (N): CB 37.963 37.963 38.319 -0.356 RESID 37 (N): H 7.251 7.251 8.361 -1.109 RESID 38 (A): N 119.560 119.560 122.924 -3.364 RESID 38 (A): HA 4.080 4.080 4.086 -0.006 RESID 38 (A): C 173.638 173.638 177.355 -3.717 RESID 38 (A): CA 52.220 52.220 53.976 -1.756 RESID 38 (A): CB 22.871 22.871 18.820 4.051 RESID 38 (A): H 7.142 7.142 7.864 -0.722 RESID 39 (D): N 115.003 115.003 119.389 -4.386 RESID 39 (D): HA 4.940 4.940 4.524 0.416 RESID 39 (D): C 177.163 177.163 176.875 0.288 RESID 39 (D): CA 52.171 52.171 54.868 -2.697 RESID 39 (D): CB 38.946 38.946 40.037 -1.091 RESID 39 (D): H 7.096 7.096 8.015 -0.919 RESID 40 (L): N 123.245 123.245 124.464 -1.219 RESID 40 (L): HA 4.071 4.071 4.206 -0.135 RESID 40 (L): C 175.865 175.865 177.556 -1.691 RESID 40 (L): CA 56.593 56.593 55.954 0.639 RESID 40 (L): CB 41.929 41.929 42.198 -0.269 RESID 40 (L): H 8.572 8.572 8.077 0.495 RESID 41 (N): N 112.723 112.723 114.167 -1.444 RESID 41 (N): HA 4.999 4.999 4.974 0.025 RESID 41 (N): C 173.846 173.846 175.439 -1.593 RESID 41 (N): CA 51.233 51.233 51.808 -0.575 RESID 41 (N): CB 37.395 37.395 39.285 -1.891 RESID 41 (N): H 8.004 8.004 7.924 0.080 RESID 42 (E): N 115.798 115.798 115.279 0.519 RESID 42 (E): HA 3.952 3.952 4.267 -0.315 RESID 42 (E): C 175.172 175.172 175.475 -0.303 RESID 42 (E): CA 57.351 57.351 57.446 -0.095 RESID 42 (E): CB 28.221 28.221 27.204 1.017 RESID 42 (E): H 7.642 7.642 8.604 -0.962 RESID 43 (D): N 117.453 117.453 116.615 0.838 RESID 43 (D): HA 4.839 4.839 4.522 0.317 RESID 43 (D): C 178.129 178.129 177.343 0.786 RESID 43 (D): CA 52.638 52.638 53.941 -1.302 RESID 43 (D): CB 41.214 41.214 40.984 0.230 RESID 43 (D): H 8.473 8.473 8.909 -0.436 RESID 44 (G): N 112.490 112.490 107.576 4.914 RESID 44 (G): C 173.717 173.717 173.845 -0.128 RESID 44 (G): CA 45.317 45.317 45.156 0.161 RESID 44 (G): H 10.139 10.139 8.380 1.759 RESID 45 (R): N 118.154 118.154 117.183 0.971 RESID 45 (R): HA 4.788 4.788 4.606 0.182 RESID 45 (R): C 175.602 175.602 174.129 1.473 RESID 45 (R): CA 53.832 53.832 55.106 -1.274 RESID 45 (R): CB 33.664 33.664 32.370 1.294 RESID 45 (R): H 7.994 7.994 9.096 -1.102 RESID 46 (V): N 126.392 126.392 124.287 2.105 RESID 46 (V): HA 4.790 4.790 4.573 0.217 RESID 46 (V): C 174.644 174.644 175.253 -0.609 RESID 46 (V): CA 61.729 61.729 62.013 -0.284 RESID 46 (V): CB 31.666 31.666 31.086 0.580 RESID 46 (V): H 9.115 9.115 8.527 0.588 RESID 47 (N): N 126.737 126.737 125.836 0.901 RESID 47 (N): HA 4.875 4.875 5.054 -0.179 RESID 47 (N): C 176.467 176.467 175.869 0.598 RESID 47 (N): CA 52.040 52.040 51.750 0.290 RESID 47 (N): CB 39.187 39.187 40.155 -0.968 RESID 47 (N): H 10.077 10.077 8.550 1.527 RESID 48 (S): N 113.409 113.409 115.044 -1.635 RESID 48 (S): HA 4.086 4.086 4.179 -0.093 RESID 48 (S): C 176.671 176.671 176.343 0.328 RESID 48 (S): CA 62.375 62.375 61.369 1.006 RESID 48 (S): CB 62.375 62.375 62.730 -0.354 RESID 48 (S): H 8.936 8.936 8.731 0.205 RESID 49 (T): N 121.885 121.885 118.032 3.853 RESID 49 (T): HA 4.112 4.112 4.050 0.062 RESID 49 (T): C 177.320 177.320 176.785 0.535 RESID 49 (T): CA 66.713 66.713 65.874 0.839 RESID 49 (T): CB 67.787 67.787 68.179 -0.392 RESID 49 (T): H 8.124 8.124 8.206 -0.082 RESID 50 (D): N 120.401 120.401 121.696 -1.295 RESID 50 (D): HA 4.370 4.370 4.369 0.001 RESID 50 (D): C 177.033 177.033 178.230 -1.197 RESID 50 (D): CA 58.820 58.820 57.499 1.321 RESID 50 (D): CB 41.708 41.708 40.294 1.414 RESID 50 (D): H 7.560 7.560 7.798 -0.238 RESID 51 (L): N 118.174 118.174 119.866 -1.692 RESID 51 (L): HA 4.188 4.188 4.134 0.054 RESID 51 (L): C 177.441 177.441 178.526 -1.085 RESID 51 (L): CA 58.137 58.137 57.754 0.383 RESID 51 (L): CB 41.847 41.847 41.821 0.027 RESID 51 (L): H 7.134 7.134 7.654 -0.520 RESID 52 (G): N 105.596 105.596 106.481 -0.885 RESID 52 (G): C 176.764 176.764 175.989 0.775 RESID 52 (G): CA 47.642 47.642 46.824 0.818 RESID 52 (G): H 8.034 8.034 7.723 0.311 RESID 53 (I): N 122.043 122.043 122.788 -0.745 RESID 53 (I): HA 3.449 3.449 3.647 -0.198 RESID 53 (I): C 177.112 177.112 177.639 -0.527 RESID 53 (I): CA 65.388 65.388 64.440 0.948 RESID 53 (I): CB 38.258 38.258 37.916 0.342 RESID 53 (I): H 7.611 7.611 7.558 0.054 RESID 54 (L): N 120.787 120.787 120.997 -0.210 RESID 54 (L): HA 3.941 3.941 4.031 -0.090 RESID 54 (L): C 175.340 175.340 178.287 -2.947 RESID 54 (L): CA 58.195 58.195 58.991 -0.796 RESID 54 (L): CB 41.221 41.221 42.009 -0.788 RESID 54 (L): H 8.323 8.323 8.206 0.117 RESID 55 (K): N 116.833 116.833 119.082 -2.249 RESID 55 (K): HA 3.884 3.884 3.949 -0.065 RESID 55 (K): C 179.067 179.067 179.324 -0.257 RESID 55 (K): CA 60.651 60.651 59.855 0.796 RESID 55 (K): CB 32.009 32.009 32.330 -0.321 RESID 55 (K): H 8.356 8.356 7.587 0.769 RESID 56 (R): N 117.092 117.092 118.335 -1.243 RESID 56 (R): HA 3.916 3.916 4.040 -0.124 RESID 56 (R): C 178.223 178.223 178.334 -0.111 RESID 56 (R): CA 60.351 60.351 59.238 1.113 RESID 56 (R): CB 30.780 30.780 30.241 0.539 RESID 56 (R): H 7.543 7.543 7.912 -0.369 RESID 57 (Y): N 122.187 122.187 121.914 0.273 RESID 57 (Y): HA 4.392 4.392 4.593 -0.201 RESID 57 (Y): C 180.009 180.009 178.503 1.506 RESID 57 (Y): CA 61.579 61.579 60.963 0.616 RESID 57 (Y): CB 38.836 38.836 38.632 0.204 RESID 57 (Y): H 8.592 8.592 7.728 0.864 RESID 58 (I): N 122.825 122.825 116.772 6.053 RESID 58 (I): HA 3.680 3.680 3.874 -0.194 RESID 58 (I): C 178.186 178.186 176.141 2.045 RESID 58 (I): CA 64.768 64.768 63.201 1.567 RESID 58 (I): CB 37.720 37.720 38.081 -0.361 RESID 58 (I): H 8.779 8.779 7.906 0.873 RESID 59 (L): N 118.552 118.552 119.569 -1.017 RESID 59 (L): HA 4.223 4.223 4.374 -0.151 RESID 59 (L): C 175.937 175.937 176.086 -0.149 RESID 59 (L): CA 55.512 55.512 53.966 1.546 RESID 59 (L): CB 42.426 42.426 40.922 1.504 RESID 59 (L): H 7.539 7.539 7.528 0.011 RESID 60 (K): N 113.650 113.650 115.541 -1.891 RESID 60 (K): HA 3.995 3.995 3.858 0.137 RESID 60 (K): C 176.535 176.535 176.448 0.087 RESID 60 (K): CA 57.291 57.291 57.552 -0.261 RESID 60 (K): CB 28.271 28.271 29.342 -1.071 RESID 60 (K): H 7.815 7.815 7.524 0.291 RESID 61 (E): N 117.535 117.535 116.193 1.342 RESID 61 (E): HA 4.144 4.144 4.310 -0.166 RESID 61 (E): C 176.992 176.992 176.578 0.414 RESID 61 (E): CA 57.689 57.689 57.643 0.046 RESID 61 (E): CB 30.692 30.692 30.949 -0.257 RESID 61 (E): H 8.438 8.438 8.342 0.096 RESID 62 (I): N 112.102 112.102 114.447 -2.345 RESID 62 (I): HA 4.383 4.383 4.502 -0.119 RESID 62 (I): C 175.425 175.425 174.115 1.310 RESID 62 (I): CA 59.926 59.926 60.316 -0.390 RESID 62 (I): CB 41.748 41.748 40.788 0.960 RESID 62 (I): H 6.867 6.867 7.453 -0.586 RESID 63 (D): N 119.719 119.719 123.540 -3.821 RESID 63 (D): HA 4.674 4.674 5.032 -0.358 RESID 63 (D): C 176.202 176.202 175.810 0.392 RESID 63 (D): CA 54.818 54.818 53.887 0.931 RESID 63 (D): CB 42.217 42.217 42.034 0.183 RESID 63 (D): H 8.561 8.561 8.807 -0.246 RESID 64 (T): N 113.289 113.289 116.624 -3.335 RESID 64 (T): HA 4.712 4.712 4.501 0.211 RESID 64 (T): C 170.854 170.854 173.102 -2.248 RESID 64 (T): CA 61.269 61.269 62.125 -0.856 RESID 64 (T): CB 71.993 71.993 68.872 3.121 RESID 64 (T): H 7.410 7.410 7.758 -0.348 RESID 65 (L): N 121.012 121.012 126.522 -5.510 RESID 65 (L): HA 4.229 4.229 4.767 -0.538 RESID 65 (L): C 174.763 174.763 174.982 -0.219 RESID 65 (L): CA 51.635 51.635 52.190 -0.555 RESID 65 (L): CB 44.520 44.520 43.694 0.827 RESID 65 (L): H 7.877 7.877 8.426 -0.549 RESID 66 (P): HA 3.992 3.992 4.099 -0.107 RESID 66 (P): C 174.419 174.419 174.986 -0.567 RESID 66 (P): CA 62.310 62.310 62.282 0.028 RESID 66 (P): CB 35.226 35.226 32.129 3.097 RESID 67 (Y): N 122.616 122.616 123.388 -0.772 RESID 67 (Y): HA 4.656 4.656 4.362 0.294 RESID 67 (Y): C 174.446 174.446 175.580 -1.134 RESID 67 (Y): CA 58.011 58.011 58.145 -0.133 RESID 67 (Y): CB 41.081 41.081 39.877 1.204 RESID 67 (Y): H 8.662 8.662 8.136 0.526 RESID 68 (K): N 126.223 126.223 125.509 0.714 RESID 68 (K): HA 4.268 4.268 4.101 0.167 RESID 68 (K): C 174.748 174.748 174.516 0.232 RESID 68 (K): CA 55.603 55.603 55.311 0.292 RESID 68 (K): CB 32.770 32.770 30.678 2.092 RESID 68 (K): H 8.112 8.112 8.018 0.094 N HA C CA CB H RESID 3 (K): -0.471 -0.201 -0.493 0.214 0.839 -0.090 RESID 4 (L): 1.687 -0.007 -0.240 0.039 -4.653 -0.054 RESID 5 (Y): -0.966 -0.729 -1.388 2.543 1.677 -0.648 RESID 6 (G): -5.976 ----- -0.417 0.190 ----- 0.375 RESID 7 (D): -2.419 -0.437 0.623 0.571 -2.001 0.323 RESID 8 (V): 1.028 -0.091 -1.016 -0.923 -0.299 -0.047 RESID 9 (N): -1.181 0.457 -0.434 -2.047 -0.557 -0.068 RESID 10 (D): -1.720 -0.150 0.312 0.671 0.727 -0.595 RESID 11 (D): 2.095 0.162 1.022 -0.660 -0.734 -0.104 RESID 12 (G): 4.695 ----- -0.684 0.570 ----- 2.085 RESID 13 (K): -1.581 0.112 1.127 -1.953 0.644 -0.926 RESID 14 (V): 2.219 0.351 -0.313 0.338 1.346 0.707 RESID 15 (N): 0.467 -0.127 -0.470 0.547 -2.782 1.599 RESID 16 (S): -3.730 -0.264 0.131 0.697 0.163 -0.014 RESID 17 (T): 1.530 -0.136 0.257 0.806 -0.284 -0.321 RESID 18 (D): -0.977 -0.122 -0.655 1.150 1.779 0.066 RESID 19 (A): -2.641 -0.020 0.400 0.192 -1.227 -0.146 RESID 20 (V): 2.158 -0.129 0.727 1.317 0.596 0.092 RESID 21 (A): -0.830 -0.084 -0.327 0.211 -0.526 0.338 RESID 22 (L): -2.164 -0.015 -0.609 0.159 -0.372 0.865 RESID 23 (K): 0.685 -0.143 -1.480 1.160 -0.070 0.439 RESID 24 (R): -1.462 -0.101 -0.189 0.502 -0.256 0.348 RESID 25 (Y): -0.151 -0.033 1.110 1.034 0.884 0.601 RESID 26 (V): 3.758 0.080 0.660 0.475 -0.027 1.125 RESID 27 (L): -0.001 -0.082 0.396 1.472 -0.070 0.436 RESID 28 (R): -2.001 0.217 0.299 -1.011 0.322 0.273 RESID 29 (S): -0.240 -0.165 0.195 0.276 0.297 0.103 RESID 30 (G): 0.219 ----- 0.198 0.091 ----- 0.218 RESID 31 (I): -0.510 0.052 -0.319 -0.327 0.194 -0.437 RESID 32 (S): -3.137 0.238 -0.336 0.003 0.388 -0.131 RESID 33 (I): -4.860 0.184 0.052 0.428 2.146 0.283 RESID 34 (N): -1.115 -0.063 -0.063 -0.523 -2.591 0.689 RESID 35 (T): -1.225 -0.569 1.371 -1.064 -1.296 -0.396 RESID 36 (D): 0.796 0.012 0.579 -0.531 -0.761 -0.877 RESID 37 (N): -0.293 -0.297 -1.115 -2.244 -0.356 -1.109 RESID 38 (A): -3.364 -0.006 -3.717 -1.756 4.051 -0.722 RESID 39 (D): -4.386 0.416 0.288 -2.697 -1.091 -0.919 RESID 40 (L): -1.219 -0.135 -1.691 0.639 -0.269 0.495 RESID 41 (N): -1.444 0.025 -1.593 -0.575 -1.891 0.080 RESID 42 (E): 0.519 -0.315 -0.303 -0.095 1.017 -0.962 RESID 43 (D): 0.838 0.317 0.786 -1.302 0.230 -0.436 RESID 44 (G): 4.914 ----- -0.128 0.161 ----- 1.759 RESID 45 (R): 0.971 0.182 1.473 -1.274 1.294 -1.102 RESID 46 (V): 2.105 0.217 -0.609 -0.284 0.580 0.588 RESID 47 (N): 0.901 -0.179 0.598 0.290 -0.968 1.527 RESID 48 (S): -1.635 -0.093 0.328 1.006 -0.354 0.205 RESID 49 (T): 3.853 0.062 0.535 0.839 -0.392 -0.082 RESID 50 (D): -1.295 0.001 -1.197 1.321 1.414 -0.238 RESID 51 (L): -1.692 0.054 -1.085 0.383 0.027 -0.520 RESID 52 (G): -0.885 ----- 0.775 0.818 ----- 0.311 RESID 53 (I): -0.745 -0.198 -0.527 0.948 0.342 0.054 RESID 54 (L): -0.210 -0.090 -2.947 -0.796 -0.788 0.117 RESID 55 (K): -2.249 -0.065 -0.257 0.796 -0.321 0.769 RESID 56 (R): -1.243 -0.124 -0.111 1.113 0.539 -0.369 RESID 57 (Y): 0.273 -0.201 1.506 0.616 0.204 0.864 RESID 58 (I): 6.053 -0.194 2.045 1.567 -0.361 0.873 RESID 59 (L): -1.017 -0.151 -0.149 1.546 1.504 0.011 RESID 60 (K): -1.891 0.137 0.087 -0.261 -1.071 0.291 RESID 61 (E): 1.342 -0.166 0.414 0.046 -0.257 0.096 RESID 62 (I): -2.345 -0.119 1.310 -0.390 0.960 -0.586 RESID 63 (D): -3.821 -0.358 0.392 0.931 0.183 -0.246 RESID 64 (T): -3.335 0.211 -2.248 -0.856 3.121 -0.348 RESID 65 (L): -5.510 -0.538 -0.219 -0.555 0.827 -0.549 RESID 66 (P): ----- -0.107 -0.567 0.028 3.097 ----- RESID 67 (Y): -0.772 0.294 -1.134 -0.133 1.204 0.526 RESID 68 (K): 0.714 0.167 0.232 0.292 2.092 0.094 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 66 Average Difference: 0.514 +/- 2.360 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 72 Average Difference: 0.016 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.010 ppm Count: 67 Average Difference: 0.144 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 67 Average Difference: -0.111 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.393 ppm Count: 62 Average Difference: -0.136 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 66 Average Difference: -0.105 +/- 0.663 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.698 1.002 RESID 2 (T): HA 4.313 4.313 4.456 -0.143 RESID 2 (T): C 173.968 173.968 174.078 -0.110 RESID 2 (T): CA 62.326 62.326 61.392 0.934 RESID 2 (T): CB 70.154 70.154 70.730 -0.576 RESID 2 (T): H 8.657 8.657 8.419 0.238 RESID 3 (K): N 125.500 125.500 126.905 -1.405 RESID 3 (K): HA 4.065 4.065 4.162 -0.097 RESID 3 (K): C 174.926 174.926 175.502 -0.576 RESID 3 (K): CA 56.839 56.839 56.774 0.065 RESID 3 (K): CB 32.777 32.777 31.259 1.518 RESID 3 (K): H 8.318 8.318 8.433 -0.115 RESID 4 (L): N 127.473 127.473 124.939 2.534 RESID 4 (L): HA 4.483 4.483 4.367 0.116 RESID 4 (L): C 174.734 174.734 175.029 -0.295 RESID 4 (L): CA 53.259 53.259 53.536 -0.277 RESID 4 (L): CB 40.929 40.929 46.181 -5.252 RESID 4 (L): H 7.726 7.726 7.762 -0.036 RESID 5 (Y): N 123.074 123.074 120.681 2.393 RESID 5 (Y): HA 3.623 3.623 4.398 -0.775 RESID 5 (Y): C 175.406 175.406 177.121 -1.715 RESID 5 (Y): CA 61.812 61.812 59.064 2.748 RESID 5 (Y): CB 39.110 39.110 37.648 1.462 RESID 5 (Y): H 7.816 7.816 8.196 -0.380 RESID 6 (G): N 108.614 108.614 115.054 -6.440 RESID 6 (G): C 172.585 172.585 173.858 -1.273 RESID 6 (G): CA 45.387 45.387 44.832 0.555 RESID 6 (G): H 8.915 8.915 9.032 -0.117 RESID 7 (D): N 118.023 118.023 123.278 -5.255 RESID 7 (D): HA 4.984 4.984 4.636 0.348 RESID 7 (D): C 177.806 177.806 177.665 0.141 RESID 7 (D): CA 52.192 52.192 54.045 -1.853 RESID 7 (D): CB 39.150 39.150 39.781 -0.631 RESID 7 (D): H 7.976 7.976 7.655 0.321 RESID 8 (V): N 120.293 120.293 119.779 0.514 RESID 8 (V): HA 3.983 3.983 4.220 -0.237 RESID 8 (V): C 175.717 175.717 176.879 -1.162 RESID 8 (V): CA 63.446 63.446 63.560 -0.114 RESID 8 (V): CB 31.271 31.271 31.978 -0.707 RESID 8 (V): H 8.156 8.156 8.440 -0.284 RESID 9 (N): N 115.226 115.226 116.127 -0.901 RESID 9 (N): HA 4.989 4.989 4.629 0.360 RESID 9 (N): C 174.626 174.626 175.044 -0.418 RESID 9 (N): CA 50.950 50.950 52.679 -1.730 RESID 9 (N): CB 37.701 37.701 38.462 -0.762 RESID 9 (N): H 8.008 8.008 8.160 -0.152 RESID 10 (D): N 115.600 115.600 117.135 -1.535 RESID 10 (D): HA 4.436 4.436 4.585 -0.149 RESID 10 (D): C 175.125 175.125 175.289 -0.164 RESID 10 (D): CA 56.235 56.235 55.322 0.913 RESID 10 (D): CB 40.200 40.200 38.681 1.519 RESID 10 (D): H 7.374 7.374 8.158 -0.784 RESID 11 (D): N 118.402 118.402 115.714 2.688 RESID 11 (D): HA 4.817 4.817 4.661 0.156 RESID 11 (D): C 178.299 178.299 177.183 1.116 RESID 11 (D): CA 52.821 52.821 52.948 -0.127 RESID 11 (D): CB 41.114 41.114 41.566 -0.452 RESID 11 (D): H 8.801 8.801 9.026 -0.225 RESID 12 (G): N 112.353 112.353 108.430 3.923 RESID 12 (G): C 173.284 173.284 173.828 -0.544 RESID 12 (G): CA 45.624 45.624 45.230 0.394 RESID 12 (G): H 10.293 10.293 8.413 1.880 RESID 13 (K): N 118.118 118.118 121.077 -2.959 RESID 13 (K): HA 4.659 4.659 4.684 -0.025 RESID 13 (K): C 175.595 175.595 175.067 0.528 RESID 13 (K): CA 53.758 53.758 54.712 -0.954 RESID 13 (K): CB 36.339 36.339 35.521 0.818 RESID 13 (K): H 7.848 7.848 8.667 -0.819 RESID 14 (V): N 126.591 126.591 125.976 0.615 RESID 14 (V): HA 4.755 4.755 4.353 0.402 RESID 14 (V): C 175.052 175.052 175.504 -0.452 RESID 14 (V): CA 62.070 62.070 62.210 -0.140 RESID 14 (V): CB 31.455 31.455 31.169 0.286 RESID 14 (V): H 9.109 9.109 8.534 0.575 RESID 15 (N): N 126.287 126.287 126.028 0.259 RESID 15 (N): HA 4.815 4.815 5.108 -0.293 RESID 15 (N): C 176.340 176.340 176.191 0.149 RESID 15 (N): CA 52.275 52.275 51.944 0.331 RESID 15 (N): CB 39.220 39.220 40.348 -1.128 RESID 15 (N): H 10.071 10.071 8.597 1.474 RESID 16 (S): N 113.168 113.168 115.596 -2.428 RESID 16 (S): HA 4.047 4.047 4.314 -0.267 RESID 16 (S): C 176.197 176.197 175.920 0.277 RESID 16 (S): CA 62.681 62.681 61.447 1.234 RESID 16 (S): CB 62.681 62.681 63.023 -0.342 RESID 16 (S): H 8.825 8.825 8.743 0.082 RESID 17 (T): N 119.391 119.391 117.453 1.938 RESID 17 (T): HA 3.983 3.983 4.032 -0.049 RESID 17 (T): C 177.149 177.149 176.489 0.660 RESID 17 (T): CA 66.791 66.791 66.470 0.321 RESID 17 (T): CB 67.757 67.757 68.325 -0.568 RESID 17 (T): H 7.946 7.946 8.307 -0.361 RESID 18 (D): N 120.318 120.318 121.032 -0.714 RESID 18 (D): HA 4.370 4.370 4.506 -0.136 RESID 18 (D): C 177.168 177.168 177.569 -0.401 RESID 18 (D): CA 58.914 58.914 57.297 1.617 RESID 18 (D): CB 42.162 42.162 40.788 1.374 RESID 18 (D): H 7.995 7.995 7.664 0.331 RESID 19 (A): N 120.191 120.191 123.311 -3.120 RESID 19 (A): HA 4.048 4.048 4.182 -0.134 RESID 19 (A): C 179.549 179.549 179.403 0.146 RESID 19 (A): CA 55.413 55.413 55.058 0.355 RESID 19 (A): CB 17.313 17.313 18.429 -1.116 RESID 19 (A): H 7.085 7.085 7.483 -0.398 RESID 20 (V): N 120.613 120.613 118.408 2.205 RESID 20 (V): HA 3.611 3.611 3.661 -0.050 RESID 20 (V): C 178.153 178.153 177.292 0.861 RESID 20 (V): CA 66.767 66.767 65.818 0.949 RESID 20 (V): CB 31.868 31.868 31.789 0.079 RESID 20 (V): H 7.835 7.835 7.579 0.256 RESID 21 (A): N 121.767 121.767 122.432 -0.665 RESID 21 (A): HA 4.062 4.062 4.137 -0.075 RESID 21 (A): C 179.298 179.298 179.352 -0.054 RESID 21 (A): CA 55.244 55.244 55.087 0.157 RESID 21 (A): CB 17.789 17.789 18.266 -0.477 RESID 21 (A): H 7.804 7.804 7.482 0.322 RESID 22 (L): N 117.555 117.555 120.124 -2.569 RESID 22 (L): HA 4.146 4.146 4.058 0.088 RESID 22 (L): C 177.914 177.914 178.297 -0.383 RESID 22 (L): CA 57.693 57.693 57.513 0.180 RESID 22 (L): CB 41.515 41.515 41.760 -0.245 RESID 22 (L): H 8.619 8.619 7.872 0.747 RESID 23 (K): N 120.335 120.335 119.618 0.717 RESID 23 (K): HA 3.919 3.919 3.916 0.003 RESID 23 (K): C 177.731 177.731 178.862 -1.131 RESID 23 (K): CA 60.337 60.337 60.044 0.294 RESID 23 (K): CB 32.098 32.098 32.194 -0.096 RESID 23 (K): H 8.230 8.230 8.161 0.069 RESID 24 (R): N 116.831 116.831 117.943 -1.112 RESID 24 (R): HA 3.959 3.959 3.993 -0.034 RESID 24 (R): C 178.616 178.616 178.425 0.191 RESID 24 (R): CA 59.957 59.957 59.504 0.453 RESID 24 (R): CB 29.563 29.563 30.140 -0.577 RESID 24 (R): H 7.927 7.927 7.614 0.313 RESID 25 (Y): N 120.960 120.960 121.384 -0.424 RESID 25 (Y): HA 4.210 4.210 4.244 -0.034 RESID 25 (Y): C 179.465 179.465 178.531 0.934 RESID 25 (Y): CA 61.845 61.845 61.669 0.176 RESID 25 (Y): CB 39.065 39.065 38.659 0.406 RESID 25 (Y): H 8.321 8.321 7.579 0.742 RESID 26 (V): N 120.405 120.405 117.626 2.779 RESID 26 (V): HA 3.774 3.774 3.820 -0.046 RESID 26 (V): C 177.826 177.826 176.851 0.975 RESID 26 (V): CA 65.440 65.440 65.405 0.035 RESID 26 (V): CB 31.557 31.557 31.973 -0.416 RESID 26 (V): H 8.803 8.803 8.526 0.277 RESID 27 (L): N 119.247 119.247 117.677 1.570 RESID 27 (L): HA 4.276 4.276 4.329 -0.053 RESID 27 (L): C 176.753 176.753 176.125 0.628 RESID 27 (L): CA 55.675 55.675 54.337 1.339 RESID 27 (L): CB 41.593 41.593 42.070 -0.477 RESID 27 (L): H 7.898 7.898 7.934 -0.036 RESID 28 (R): N 116.082 116.082 118.082 -2.000 RESID 28 (R): HA 4.114 4.114 3.824 0.290 RESID 28 (R): C 176.521 176.521 176.046 0.475 RESID 28 (R): CA 56.154 56.154 57.181 -1.027 RESID 28 (R): CB 27.471 27.471 27.021 0.450 RESID 28 (R): H 7.993 7.993 7.772 0.221 RESID 29 (S): N 113.579 113.579 115.351 -1.772 RESID 29 (S): HA 4.305 4.305 4.377 -0.072 RESID 29 (S): C 175.368 175.368 175.373 -0.005 RESID 29 (S): CA 59.699 59.699 59.745 -0.046 RESID 29 (S): CB 63.908 63.908 64.155 -0.247 RESID 29 (S): H 8.094 8.094 8.659 -0.565 RESID 30 (G): N 109.920 109.920 109.350 0.570 RESID 30 (G): C 174.115 174.115 173.550 0.565 RESID 30 (G): CA 45.771 45.771 44.766 1.005 RESID 30 (G): H 8.577 8.577 8.224 0.353 RESID 31 (I): N 119.084 119.084 119.871 -0.787 RESID 31 (I): HA 4.358 4.358 4.398 -0.040 RESID 31 (I): C 174.392 174.392 175.020 -0.628 RESID 31 (I): CA 60.246 60.246 60.095 0.151 RESID 31 (I): CB 39.579 39.579 39.889 -0.311 RESID 31 (I): H 7.387 7.387 7.741 -0.354 RESID 32 (S): N 120.582 120.582 122.863 -2.281 RESID 32 (S): HA 4.845 4.845 4.859 -0.014 RESID 32 (S): C 173.891 173.891 174.205 -0.314 RESID 32 (S): CA 57.603 57.603 57.561 0.042 RESID 32 (S): CB 63.849 63.849 63.040 0.809 RESID 32 (S): H 8.339 8.339 8.533 -0.194 RESID 33 (I): N 116.629 116.629 120.871 -4.242 RESID 33 (I): HA 4.633 4.633 4.557 0.076 RESID 33 (I): C 174.195 174.195 173.937 0.258 RESID 33 (I): CA 59.112 59.112 59.046 0.066 RESID 33 (I): CB 42.582 42.582 40.319 2.263 RESID 33 (I): H 7.873 7.873 8.014 -0.141 RESID 34 (N): N 118.342 118.342 119.986 -1.644 RESID 34 (N): HA 4.736 4.736 4.817 -0.081 RESID 34 (N): C 176.217 176.217 175.886 0.331 RESID 34 (N): CA 52.186 52.186 51.953 0.234 RESID 34 (N): CB 36.499 36.499 38.550 -2.051 RESID 34 (N): H 8.839 8.839 8.268 0.571 RESID 35 (T): N 116.120 116.120 119.239 -3.119 RESID 35 (T): HA 3.559 3.559 3.888 -0.329 RESID 35 (T): C 177.347 177.347 176.387 0.960 RESID 35 (T): CA 64.686 64.686 65.209 -0.523 RESID 35 (T): CB 67.758 67.758 68.459 -0.701 RESID 35 (T): H 7.939 7.939 8.298 -0.359 RESID 36 (D): N 123.528 123.528 122.112 1.416 RESID 36 (D): HA 4.420 4.420 4.352 0.068 RESID 36 (D): C 177.752 177.752 178.221 -0.469 RESID 36 (D): CA 57.074 57.074 57.245 -0.171 RESID 36 (D): CB 39.898 39.898 40.660 -0.762 RESID 36 (D): H 7.980 7.980 8.079 -0.099 RESID 37 (N): N 115.690 115.690 117.965 -2.275 RESID 37 (N): HA 4.266 4.266 4.537 -0.271 RESID 37 (N): C 175.589 175.589 177.431 -1.842 RESID 37 (N): CA 52.560 52.560 55.030 -2.470 RESID 37 (N): CB 37.963 37.963 38.264 -0.301 RESID 37 (N): H 7.251 7.251 8.339 -1.088 RESID 38 (A): N 119.560 119.560 122.622 -3.062 RESID 38 (A): HA 4.080 4.080 4.006 0.074 RESID 38 (A): C 173.638 173.638 177.343 -3.705 RESID 38 (A): CA 52.220 52.220 53.970 -1.750 RESID 38 (A): CB 22.871 22.871 18.642 4.229 RESID 38 (A): H 7.142 7.142 7.844 -0.702 RESID 39 (D): N 115.003 115.003 119.436 -4.433 RESID 39 (D): HA 4.940 4.940 4.704 0.236 RESID 39 (D): C 177.163 177.163 177.034 0.129 RESID 39 (D): CA 52.171 52.171 54.891 -2.720 RESID 39 (D): CB 38.946 38.946 39.983 -1.037 RESID 39 (D): H 7.096 7.096 7.775 -0.679 RESID 40 (L): N 123.245 123.245 124.215 -0.970 RESID 40 (L): HA 4.071 4.071 4.340 -0.269 RESID 40 (L): C 175.865 175.865 177.339 -1.474 RESID 40 (L): CA 56.593 56.593 55.742 0.850 RESID 40 (L): CB 41.929 41.929 42.150 -0.221 RESID 40 (L): H 8.572 8.572 7.998 0.574 RESID 41 (N): N 112.723 112.723 113.696 -0.973 RESID 41 (N): HA 4.999 4.999 4.915 0.084 RESID 41 (N): C 173.846 173.846 175.390 -1.544 RESID 41 (N): CA 51.233 51.233 51.739 -0.506 RESID 41 (N): CB 37.395 37.395 39.364 -1.969 RESID 41 (N): H 8.004 8.004 7.863 0.141 RESID 42 (E): N 115.798 115.798 115.587 0.211 RESID 42 (E): HA 3.952 3.952 4.263 -0.311 RESID 42 (E): C 175.172 175.172 175.404 -0.232 RESID 42 (E): CA 57.351 57.351 57.799 -0.448 RESID 42 (E): CB 28.221 28.221 27.689 0.532 RESID 42 (E): H 7.642 7.642 8.547 -0.905 RESID 43 (D): N 117.453 117.453 116.298 1.155 RESID 43 (D): HA 4.839 4.839 4.513 0.326 RESID 43 (D): C 178.129 178.129 177.573 0.556 RESID 43 (D): CA 52.638 52.638 54.376 -1.738 RESID 43 (D): CB 41.214 41.214 41.296 -0.082 RESID 43 (D): H 8.473 8.473 8.543 -0.070 RESID 44 (G): N 112.490 112.490 107.614 4.876 RESID 44 (G): C 173.717 173.717 173.882 -0.165 RESID 44 (G): CA 45.317 45.317 44.975 0.342 RESID 44 (G): H 10.139 10.139 8.534 1.605 RESID 45 (R): N 118.154 118.154 118.392 -0.238 RESID 45 (R): HA 4.788 4.788 4.734 0.054 RESID 45 (R): C 175.602 175.602 173.981 1.621 RESID 45 (R): CA 53.832 53.832 53.877 -0.045 RESID 45 (R): CB 33.664 33.664 32.360 1.304 RESID 45 (R): H 7.994 7.994 8.642 -0.648 RESID 46 (V): N 126.392 126.392 123.562 2.830 RESID 46 (V): HA 4.790 4.790 4.562 0.228 RESID 46 (V): C 174.644 174.644 175.461 -0.817 RESID 46 (V): CA 61.729 61.729 61.984 -0.255 RESID 46 (V): CB 31.666 31.666 30.110 1.556 RESID 46 (V): H 9.115 9.115 8.539 0.576 RESID 47 (N): N 126.737 126.737 124.006 2.731 RESID 47 (N): HA 4.875 4.875 4.977 -0.102 RESID 47 (N): C 176.467 176.467 176.387 0.080 RESID 47 (N): CA 52.040 52.040 51.496 0.544 RESID 47 (N): CB 39.187 39.187 39.971 -0.784 RESID 47 (N): H 10.077 10.077 7.869 2.208 RESID 48 (S): N 113.409 113.409 116.018 -2.609 RESID 48 (S): HA 4.086 4.086 4.184 -0.098 RESID 48 (S): C 176.671 176.671 175.969 0.702 RESID 48 (S): CA 62.375 62.375 62.617 -0.242 RESID 48 (S): CB 62.375 62.375 62.794 -0.419 RESID 48 (S): H 8.936 8.936 8.771 0.165 RESID 49 (T): N 121.885 121.885 118.716 3.169 RESID 49 (T): HA 4.112 4.112 3.912 0.200 RESID 49 (T): C 177.320 177.320 176.496 0.824 RESID 49 (T): CA 66.713 66.713 66.641 0.071 RESID 49 (T): CB 67.787 67.787 68.446 -0.659 RESID 49 (T): H 8.124 8.124 8.150 -0.026 RESID 50 (D): N 120.401 120.401 122.074 -1.673 RESID 50 (D): HA 4.370 4.370 4.379 -0.009 RESID 50 (D): C 177.033 177.033 178.228 -1.195 RESID 50 (D): CA 58.820 58.820 57.247 1.573 RESID 50 (D): CB 41.708 41.708 40.145 1.563 RESID 50 (D): H 7.560 7.560 7.899 -0.339 RESID 51 (L): N 118.174 118.174 120.586 -2.412 RESID 51 (L): HA 4.188 4.188 4.062 0.126 RESID 51 (L): C 177.441 177.441 178.597 -1.156 RESID 51 (L): CA 58.137 58.137 57.962 0.175 RESID 51 (L): CB 41.847 41.847 41.719 0.128 RESID 51 (L): H 7.134 7.134 7.590 -0.456 RESID 52 (G): N 105.596 105.596 106.559 -0.963 RESID 52 (G): C 176.764 176.764 175.959 0.805 RESID 52 (G): CA 47.642 47.642 47.008 0.634 RESID 52 (G): H 8.034 8.034 7.805 0.229 RESID 53 (I): N 122.043 122.043 122.680 -0.637 RESID 53 (I): HA 3.449 3.449 3.725 -0.276 RESID 53 (I): C 177.112 177.112 177.574 -0.462 RESID 53 (I): CA 65.388 65.388 64.466 0.922 RESID 53 (I): CB 38.258 38.258 38.013 0.245 RESID 53 (I): H 7.611 7.611 7.753 -0.142 RESID 54 (L): N 120.787 120.787 120.968 -0.181 RESID 54 (L): HA 3.941 3.941 3.971 -0.030 RESID 54 (L): C 175.340 175.340 178.338 -2.998 RESID 54 (L): CA 58.195 58.195 58.597 -0.402 RESID 54 (L): CB 41.221 41.221 41.831 -0.610 RESID 54 (L): H 8.323 8.323 8.434 -0.111 RESID 55 (K): N 116.833 116.833 119.320 -2.487 RESID 55 (K): HA 3.884 3.884 3.938 -0.054 RESID 55 (K): C 179.067 179.067 179.154 -0.087 RESID 55 (K): CA 60.651 60.651 60.110 0.541 RESID 55 (K): CB 32.009 32.009 32.174 -0.165 RESID 55 (K): H 8.356 8.356 7.621 0.735 RESID 56 (R): N 117.092 117.092 118.901 -1.809 RESID 56 (R): HA 3.916 3.916 4.020 -0.104 RESID 56 (R): C 178.223 178.223 178.577 -0.354 RESID 56 (R): CA 60.351 60.351 59.386 0.965 RESID 56 (R): CB 30.780 30.780 30.126 0.654 RESID 56 (R): H 7.543 7.543 7.617 -0.074 RESID 57 (Y): N 122.187 122.187 121.263 0.924 RESID 57 (Y): HA 4.392 4.392 4.342 0.050 RESID 57 (Y): C 180.009 180.009 178.748 1.261 RESID 57 (Y): CA 61.579 61.579 61.232 0.347 RESID 57 (Y): CB 38.836 38.836 38.510 0.326 RESID 57 (Y): H 8.592 8.592 7.659 0.933 RESID 58 (I): N 122.825 122.825 118.558 4.267 RESID 58 (I): HA 3.680 3.680 3.769 -0.089 RESID 58 (I): C 178.186 178.186 177.372 0.814 RESID 58 (I): CA 64.768 64.768 64.438 0.330 RESID 58 (I): CB 37.720 37.720 38.204 -0.484 RESID 58 (I): H 8.779 8.779 7.980 0.799 RESID 59 (L): N 118.552 118.552 119.852 -1.300 RESID 59 (L): HA 4.223 4.223 4.194 0.029 RESID 59 (L): C 175.937 175.937 176.756 -0.819 RESID 59 (L): CA 55.512 55.512 55.199 0.313 RESID 59 (L): CB 42.426 42.426 42.611 -0.185 RESID 59 (L): H 7.539 7.539 7.805 -0.266 RESID 60 (K): N 113.650 113.650 118.341 -4.691 RESID 60 (K): HA 3.995 3.995 3.824 0.171 RESID 60 (K): C 176.535 176.535 175.858 0.677 RESID 60 (K): CA 57.291 57.291 57.472 -0.181 RESID 60 (K): CB 28.271 28.271 30.002 -1.731 RESID 60 (K): H 7.815 7.815 7.422 0.393 RESID 61 (E): N 117.535 117.535 116.011 1.524 RESID 61 (E): HA 4.144 4.144 4.418 -0.274 RESID 61 (E): C 176.992 176.992 176.892 0.100 RESID 61 (E): CA 57.689 57.689 57.413 0.276 RESID 61 (E): CB 30.692 30.692 31.193 -0.501 RESID 61 (E): H 8.438 8.438 8.288 0.150 RESID 62 (I): N 112.102 112.102 117.441 -5.339 RESID 62 (I): HA 4.383 4.383 4.475 -0.092 RESID 62 (I): C 175.425 175.425 174.971 0.454 RESID 62 (I): CA 59.926 59.926 60.393 -0.467 RESID 62 (I): CB 41.748 41.748 39.624 2.124 RESID 62 (I): H 6.867 6.867 7.308 -0.441 RESID 63 (D): N 119.719 119.719 124.519 -4.800 RESID 63 (D): HA 4.674 4.674 4.816 -0.142 RESID 63 (D): C 176.202 176.202 176.098 0.104 RESID 63 (D): CA 54.818 54.818 54.874 -0.056 RESID 63 (D): CB 42.217 42.217 42.185 0.032 RESID 63 (D): H 8.561 8.561 8.806 -0.245 RESID 64 (T): N 113.289 113.289 117.314 -4.025 RESID 64 (T): HA 4.712 4.712 4.403 0.309 RESID 64 (T): C 170.854 170.854 173.395 -2.541 RESID 64 (T): CA 61.269 61.269 63.283 -2.014 RESID 64 (T): CB 71.993 71.993 68.906 3.087 RESID 64 (T): H 7.410 7.410 8.111 -0.701 RESID 65 (L): N 121.012 121.012 127.437 -6.425 RESID 65 (L): HA 4.229 4.229 4.697 -0.468 RESID 65 (L): C 174.763 174.763 174.795 -0.032 RESID 65 (L): CA 51.635 51.635 52.189 -0.554 RESID 65 (L): CB 44.520 44.520 44.857 -0.337 RESID 65 (L): H 7.877 7.877 8.304 -0.427 RESID 66 (P): HA 3.992 3.992 4.180 -0.188 RESID 66 (P): C 174.419 174.419 175.029 -0.610 RESID 66 (P): CA 62.310 62.310 62.115 0.195 RESID 66 (P): CB 35.226 35.226 32.583 2.643 RESID 67 (Y): N 122.616 122.616 121.577 1.039 RESID 67 (Y): HA 4.656 4.656 4.391 0.265 RESID 67 (Y): C 174.446 174.446 174.613 -0.167 RESID 67 (Y): CA 58.011 58.011 58.034 -0.023 RESID 67 (Y): CB 41.081 41.081 38.485 2.596 RESID 67 (Y): H 8.662 8.662 8.595 0.067 RESID 68 (K): N 126.223 126.223 129.385 -3.162 RESID 68 (K): HA 4.268 4.268 4.291 -0.023 RESID 68 (K): C 174.748 174.748 174.959 -0.211 RESID 68 (K): CA 55.603 55.603 55.167 0.436 RESID 68 (K): CB 32.770 32.770 31.954 0.816 RESID 68 (K): H 8.112 8.112 8.053 0.059 N HA C CA CB H RESID 3 (K): -1.405 -0.097 -0.576 0.065 1.518 -0.115 RESID 4 (L): 2.534 0.116 -0.295 -0.277 -5.252 -0.036 RESID 5 (Y): 2.393 -0.775 -1.715 2.748 1.462 -0.380 RESID 6 (G): -6.440 ----- -1.273 0.555 ----- -0.117 RESID 7 (D): -5.255 0.348 0.141 -1.853 -0.631 0.321 RESID 8 (V): 0.514 -0.237 -1.162 -0.114 -0.707 -0.284 RESID 9 (N): -0.901 0.360 -0.418 -1.730 -0.762 -0.152 RESID 10 (D): -1.535 -0.149 -0.164 0.913 1.519 -0.784 RESID 11 (D): 2.688 0.156 1.116 -0.127 -0.452 -0.225 RESID 12 (G): 3.923 ----- -0.544 0.394 ----- 1.880 RESID 13 (K): -2.959 -0.025 0.528 -0.954 0.818 -0.819 RESID 14 (V): 0.615 0.402 -0.452 -0.140 0.286 0.575 RESID 15 (N): 0.259 -0.293 0.149 0.331 -1.128 1.474 RESID 16 (S): -2.428 -0.267 0.277 1.234 -0.342 0.082 RESID 17 (T): 1.938 -0.049 0.660 0.321 -0.568 -0.361 RESID 18 (D): -0.714 -0.136 -0.401 1.617 1.374 0.331 RESID 19 (A): -3.120 -0.134 0.146 0.355 -1.116 -0.398 RESID 20 (V): 2.205 -0.050 0.861 0.949 0.079 0.256 RESID 21 (A): -0.665 -0.075 -0.054 0.157 -0.477 0.322 RESID 22 (L): -2.569 0.088 -0.383 0.180 -0.245 0.747 RESID 23 (K): 0.717 0.003 -1.131 0.294 -0.096 0.069 RESID 24 (R): -1.112 -0.034 0.191 0.453 -0.577 0.313 RESID 25 (Y): -0.424 -0.034 0.934 0.176 0.406 0.742 RESID 26 (V): 2.779 -0.046 0.975 0.035 -0.416 0.277 RESID 27 (L): 1.570 -0.053 0.628 1.339 -0.477 -0.036 RESID 28 (R): -2.000 0.290 0.475 -1.027 0.450 0.221 RESID 29 (S): -1.772 -0.072 -0.005 -0.046 -0.247 -0.565 RESID 30 (G): 0.570 ----- 0.565 1.005 ----- 0.353 RESID 31 (I): -0.787 -0.040 -0.628 0.151 -0.311 -0.354 RESID 32 (S): -2.281 -0.014 -0.314 0.042 0.809 -0.194 RESID 33 (I): -4.242 0.076 0.258 0.066 2.263 -0.141 RESID 34 (N): -1.644 -0.081 0.331 0.234 -2.051 0.571 RESID 35 (T): -3.119 -0.329 0.960 -0.523 -0.701 -0.359 RESID 36 (D): 1.416 0.068 -0.469 -0.171 -0.762 -0.099 RESID 37 (N): -2.275 -0.271 -1.842 -2.470 -0.301 -1.088 RESID 38 (A): -3.062 0.074 -3.705 -1.750 4.229 -0.702 RESID 39 (D): -4.433 0.236 0.129 -2.720 -1.037 -0.679 RESID 40 (L): -0.970 -0.269 -1.474 0.850 -0.221 0.574 RESID 41 (N): -0.973 0.084 -1.544 -0.506 -1.969 0.141 RESID 42 (E): 0.211 -0.311 -0.232 -0.448 0.532 -0.905 RESID 43 (D): 1.155 0.326 0.556 -1.738 -0.082 -0.070 RESID 44 (G): 4.876 ----- -0.165 0.342 ----- 1.605 RESID 45 (R): -0.238 0.054 1.621 -0.045 1.304 -0.648 RESID 46 (V): 2.830 0.228 -0.817 -0.255 1.556 0.576 RESID 47 (N): 2.731 -0.102 0.080 0.544 -0.784 2.208 RESID 48 (S): -2.609 -0.098 0.702 -0.242 -0.419 0.165 RESID 49 (T): 3.169 0.200 0.824 0.071 -0.659 -0.026 RESID 50 (D): -1.673 -0.009 -1.195 1.573 1.563 -0.339 RESID 51 (L): -2.412 0.126 -1.156 0.175 0.128 -0.456 RESID 52 (G): -0.963 ----- 0.805 0.634 ----- 0.229 RESID 53 (I): -0.637 -0.276 -0.462 0.922 0.245 -0.142 RESID 54 (L): -0.181 -0.030 -2.998 -0.402 -0.610 -0.111 RESID 55 (K): -2.487 -0.054 -0.087 0.541 -0.165 0.735 RESID 56 (R): -1.809 -0.104 -0.354 0.965 0.654 -0.074 RESID 57 (Y): 0.924 0.050 1.261 0.347 0.326 0.933 RESID 58 (I): 4.267 -0.089 0.814 0.330 -0.484 0.799 RESID 59 (L): -1.300 0.029 -0.819 0.313 -0.185 -0.266 RESID 60 (K): -4.691 0.171 0.677 -0.181 -1.731 0.393 RESID 61 (E): 1.524 -0.274 0.100 0.276 -0.501 0.150 RESID 62 (I): -5.339 -0.092 0.454 -0.467 2.124 -0.441 RESID 63 (D): -4.800 -0.142 0.104 -0.056 0.032 -0.245 RESID 64 (T): -4.025 0.309 -2.541 -2.014 3.087 -0.701 RESID 65 (L): -6.425 -0.468 -0.032 -0.554 -0.337 -0.427 RESID 66 (P): ----- -0.188 -0.610 0.195 2.643 ----- RESID 67 (Y): 1.039 0.265 -0.167 -0.023 2.596 0.067 RESID 68 (K): -3.162 -0.023 -0.211 0.436 0.816 0.059 DATA CS_STAT_INFO N RMS: 2.717 ppm Count: 66 Average Difference: 0.788 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 72 Average Difference: -0.007 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 67 Average Difference: 0.197 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 67 Average Difference: -0.033 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 62 Average Difference: -0.088 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 66 Average Difference: -0.071 +/- 0.628 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 114.719 1.981 RESID 2 (T): HA 4.313 4.313 4.312 0.001 RESID 2 (T): C 173.968 173.968 174.281 -0.313 RESID 2 (T): CA 62.326 62.326 60.979 1.347 RESID 2 (T): CB 70.154 70.154 69.906 0.248 RESID 2 (T): H 8.657 8.657 8.132 0.525 RESID 3 (K): N 125.500 125.500 124.524 0.976 RESID 3 (K): HA 4.065 4.065 4.138 -0.073 RESID 3 (K): C 174.926 174.926 175.440 -0.514 RESID 3 (K): CA 56.839 56.839 56.923 -0.084 RESID 3 (K): CB 32.777 32.777 31.763 1.014 RESID 3 (K): H 8.318 8.318 8.314 0.004 RESID 4 (L): N 127.473 127.473 126.112 1.361 RESID 4 (L): HA 4.483 4.483 4.302 0.181 RESID 4 (L): C 174.734 174.734 174.908 -0.174 RESID 4 (L): CA 53.259 53.259 53.584 -0.325 RESID 4 (L): CB 40.929 40.929 46.389 -5.460 RESID 4 (L): H 7.726 7.726 7.922 -0.196 RESID 5 (Y): N 123.074 123.074 120.627 2.447 RESID 5 (Y): HA 3.623 3.623 4.600 -0.977 RESID 5 (Y): C 175.406 175.406 176.877 -1.471 RESID 5 (Y): CA 61.812 61.812 57.683 4.129 RESID 5 (Y): CB 39.110 39.110 37.168 1.942 RESID 5 (Y): H 7.816 7.816 8.342 -0.526 RESID 6 (G): N 108.614 108.614 113.968 -5.354 RESID 6 (G): C 172.585 172.585 173.614 -1.029 RESID 6 (G): CA 45.387 45.387 44.846 0.541 RESID 6 (G): H 8.915 8.915 8.410 0.505 RESID 7 (D): N 118.023 118.023 123.583 -5.560 RESID 7 (D): HA 4.984 4.984 4.754 0.230 RESID 7 (D): C 177.806 177.806 177.883 -0.077 RESID 7 (D): CA 52.192 52.192 53.723 -1.531 RESID 7 (D): CB 39.150 39.150 39.554 -0.404 RESID 7 (D): H 7.976 7.976 7.951 0.025 RESID 8 (V): N 120.293 120.293 119.384 0.909 RESID 8 (V): HA 3.983 3.983 4.001 -0.018 RESID 8 (V): C 175.717 175.717 176.943 -1.226 RESID 8 (V): CA 63.446 63.446 64.307 -0.861 RESID 8 (V): CB 31.271 31.271 31.655 -0.384 RESID 8 (V): H 8.156 8.156 8.422 -0.266 RESID 9 (N): N 115.226 115.226 116.111 -0.885 RESID 9 (N): HA 4.989 4.989 4.558 0.431 RESID 9 (N): C 174.626 174.626 175.196 -0.570 RESID 9 (N): CA 50.950 50.950 52.915 -1.965 RESID 9 (N): CB 37.701 37.701 38.238 -0.537 RESID 9 (N): H 8.008 8.008 7.981 0.027 RESID 10 (D): N 115.600 115.600 118.561 -2.961 RESID 10 (D): HA 4.436 4.436 4.570 -0.134 RESID 10 (D): C 175.125 175.125 175.430 -0.305 RESID 10 (D): CA 56.235 56.235 55.216 1.019 RESID 10 (D): CB 40.200 40.200 39.645 0.555 RESID 10 (D): H 7.374 7.374 8.106 -0.732 RESID 11 (D): N 118.402 118.402 117.965 0.437 RESID 11 (D): HA 4.817 4.817 4.708 0.109 RESID 11 (D): C 178.299 178.299 177.304 0.995 RESID 11 (D): CA 52.821 52.821 53.788 -0.967 RESID 11 (D): CB 41.114 41.114 41.740 -0.626 RESID 11 (D): H 8.801 8.801 8.818 -0.017 RESID 12 (G): N 112.353 112.353 108.160 4.193 RESID 12 (G): C 173.284 173.284 173.687 -0.403 RESID 12 (G): CA 45.624 45.624 45.078 0.546 RESID 12 (G): H 10.293 10.293 8.473 1.820 RESID 13 (K): N 118.118 118.118 117.739 0.379 RESID 13 (K): HA 4.659 4.659 4.501 0.158 RESID 13 (K): C 175.595 175.595 174.745 0.850 RESID 13 (K): CA 53.758 53.758 54.688 -0.930 RESID 13 (K): CB 36.339 36.339 35.411 0.928 RESID 13 (K): H 7.848 7.848 8.819 -0.971 RESID 14 (V): N 126.591 126.591 124.138 2.453 RESID 14 (V): HA 4.755 4.755 4.261 0.494 RESID 14 (V): C 175.052 175.052 175.554 -0.502 RESID 14 (V): CA 62.070 62.070 62.270 -0.200 RESID 14 (V): CB 31.455 31.455 31.073 0.382 RESID 14 (V): H 9.109 9.109 8.638 0.471 RESID 15 (N): N 126.287 126.287 126.551 -0.264 RESID 15 (N): HA 4.815 4.815 4.937 -0.122 RESID 15 (N): C 176.340 176.340 175.732 0.608 RESID 15 (N): CA 52.275 52.275 51.578 0.697 RESID 15 (N): CB 39.220 39.220 40.098 -0.878 RESID 15 (N): H 10.071 10.071 9.411 0.660 RESID 16 (S): N 113.168 113.168 115.337 -2.169 RESID 16 (S): HA 4.047 4.047 4.256 -0.209 RESID 16 (S): C 176.197 176.197 175.700 0.497 RESID 16 (S): CA 62.681 62.681 61.383 1.298 RESID 16 (S): CB 62.681 62.681 62.873 -0.192 RESID 16 (S): H 8.825 8.825 8.775 0.050 RESID 17 (T): N 119.391 119.391 116.779 2.612 RESID 17 (T): HA 3.983 3.983 4.066 -0.083 RESID 17 (T): C 177.149 177.149 176.411 0.738 RESID 17 (T): CA 66.791 66.791 66.132 0.659 RESID 17 (T): CB 67.757 67.757 68.056 -0.299 RESID 17 (T): H 7.946 7.946 8.258 -0.312 RESID 18 (D): N 120.318 120.318 121.404 -1.086 RESID 18 (D): HA 4.370 4.370 4.326 0.044 RESID 18 (D): C 177.168 177.168 177.932 -0.764 RESID 18 (D): CA 58.914 58.914 57.749 1.165 RESID 18 (D): CB 42.162 42.162 40.602 1.560 RESID 18 (D): H 7.995 7.995 7.875 0.120 RESID 19 (A): N 120.191 120.191 123.205 -3.014 RESID 19 (A): HA 4.048 4.048 4.111 -0.063 RESID 19 (A): C 179.549 179.549 179.067 0.482 RESID 19 (A): CA 55.413 55.413 55.117 0.296 RESID 19 (A): CB 17.313 17.313 18.640 -1.327 RESID 19 (A): H 7.085 7.085 7.484 -0.399 RESID 20 (V): N 120.613 120.613 119.405 1.208 RESID 20 (V): HA 3.611 3.611 3.687 -0.076 RESID 20 (V): C 178.153 178.153 177.522 0.631 RESID 20 (V): CA 66.767 66.767 65.169 1.598 RESID 20 (V): CB 31.868 31.868 31.164 0.704 RESID 20 (V): H 7.835 7.835 7.466 0.369 RESID 21 (A): N 121.767 121.767 122.760 -0.993 RESID 21 (A): HA 4.062 4.062 4.050 0.012 RESID 21 (A): C 179.298 179.298 179.623 -0.325 RESID 21 (A): CA 55.244 55.244 55.424 -0.180 RESID 21 (A): CB 17.789 17.789 18.161 -0.372 RESID 21 (A): H 7.804 7.804 8.127 -0.323 RESID 22 (L): N 117.555 117.555 119.263 -1.708 RESID 22 (L): HA 4.146 4.146 4.061 0.085 RESID 22 (L): C 177.914 177.914 178.616 -0.702 RESID 22 (L): CA 57.693 57.693 57.421 0.272 RESID 22 (L): CB 41.515 41.515 41.636 -0.121 RESID 22 (L): H 8.619 8.619 7.605 1.014 RESID 23 (K): N 120.335 120.335 119.637 0.698 RESID 23 (K): HA 3.919 3.919 3.975 -0.056 RESID 23 (K): C 177.731 177.731 179.161 -1.430 RESID 23 (K): CA 60.337 60.337 59.924 0.413 RESID 23 (K): CB 32.098 32.098 32.255 -0.158 RESID 23 (K): H 8.230 8.230 8.011 0.219 RESID 24 (R): N 116.831 116.831 118.190 -1.359 RESID 24 (R): HA 3.959 3.959 4.071 -0.112 RESID 24 (R): C 178.616 178.616 179.341 -0.725 RESID 24 (R): CA 59.957 59.957 59.351 0.606 RESID 24 (R): CB 29.563 29.563 29.971 -0.408 RESID 24 (R): H 7.927 7.927 8.143 -0.216 RESID 25 (Y): N 120.960 120.960 121.916 -0.956 RESID 25 (Y): HA 4.210 4.210 4.209 0.001 RESID 25 (Y): C 179.465 179.465 178.037 1.428 RESID 25 (Y): CA 61.845 61.845 61.643 0.202 RESID 25 (Y): CB 39.065 39.065 38.693 0.372 RESID 25 (Y): H 8.321 8.321 7.699 0.622 RESID 26 (V): N 120.405 120.405 118.215 2.190 RESID 26 (V): HA 3.774 3.774 3.838 -0.064 RESID 26 (V): C 177.826 177.826 177.300 0.526 RESID 26 (V): CA 65.440 65.440 65.172 0.268 RESID 26 (V): CB 31.557 31.557 30.861 0.696 RESID 26 (V): H 8.803 8.803 8.201 0.602 RESID 27 (L): N 119.247 119.247 117.658 1.589 RESID 27 (L): HA 4.276 4.276 4.281 -0.005 RESID 27 (L): C 176.753 176.753 176.385 0.368 RESID 27 (L): CA 55.675 55.675 54.746 0.929 RESID 27 (L): CB 41.593 41.593 42.035 -0.442 RESID 27 (L): H 7.898 7.898 7.783 0.115 RESID 28 (R): N 116.082 116.082 116.645 -0.563 RESID 28 (R): HA 4.114 4.114 3.859 0.255 RESID 28 (R): C 176.521 176.521 176.171 0.350 RESID 28 (R): CA 56.154 56.154 57.029 -0.875 RESID 28 (R): CB 27.471 27.471 26.807 0.664 RESID 28 (R): H 7.993 7.993 8.183 -0.190 RESID 29 (S): N 113.579 113.579 115.396 -1.817 RESID 29 (S): HA 4.305 4.305 4.392 -0.087 RESID 29 (S): C 175.368 175.368 175.597 -0.229 RESID 29 (S): CA 59.699 59.699 60.444 -0.745 RESID 29 (S): CB 63.908 63.908 63.784 0.124 RESID 29 (S): H 8.094 8.094 8.499 -0.405 RESID 30 (G): N 109.920 109.920 108.764 1.156 RESID 30 (G): C 174.115 174.115 173.891 0.224 RESID 30 (G): CA 45.771 45.771 44.720 1.051 RESID 30 (G): H 8.577 8.577 8.324 0.253 RESID 31 (I): N 119.084 119.084 119.012 0.072 RESID 31 (I): HA 4.358 4.358 4.418 -0.060 RESID 31 (I): C 174.392 174.392 174.860 -0.468 RESID 31 (I): CA 60.246 60.246 59.839 0.407 RESID 31 (I): CB 39.579 39.579 39.850 -0.271 RESID 31 (I): H 7.387 7.387 7.673 -0.286 RESID 32 (S): N 120.582 120.582 120.128 0.454 RESID 32 (S): HA 4.845 4.845 4.965 -0.120 RESID 32 (S): C 173.891 173.891 173.920 -0.029 RESID 32 (S): CA 57.603 57.603 57.246 0.357 RESID 32 (S): CB 63.849 63.849 63.747 0.102 RESID 32 (S): H 8.339 8.339 8.455 -0.116 RESID 33 (I): N 116.629 116.629 120.777 -4.148 RESID 33 (I): HA 4.633 4.633 4.587 0.046 RESID 33 (I): C 174.195 174.195 174.031 0.164 RESID 33 (I): CA 59.112 59.112 58.972 0.140 RESID 33 (I): CB 42.582 42.582 40.445 2.137 RESID 33 (I): H 7.873 7.873 8.180 -0.307 RESID 34 (N): N 118.342 118.342 119.945 -1.603 RESID 34 (N): HA 4.736 4.736 4.872 -0.136 RESID 34 (N): C 176.217 176.217 175.879 0.338 RESID 34 (N): CA 52.186 52.186 52.700 -0.514 RESID 34 (N): CB 36.499 36.499 39.516 -3.017 RESID 34 (N): H 8.839 8.839 8.190 0.649 RESID 35 (T): N 116.120 116.120 118.578 -2.458 RESID 35 (T): HA 3.559 3.559 4.013 -0.454 RESID 35 (T): C 177.347 177.347 175.934 1.413 RESID 35 (T): CA 64.686 64.686 65.358 -0.672 RESID 35 (T): CB 67.758 67.758 68.698 -0.940 RESID 35 (T): H 7.939 7.939 8.410 -0.471 RESID 36 (D): N 123.528 123.528 121.856 1.672 RESID 36 (D): HA 4.420 4.420 4.358 0.062 RESID 36 (D): C 177.752 177.752 177.514 0.238 RESID 36 (D): CA 57.074 57.074 57.182 -0.108 RESID 36 (D): CB 39.898 39.898 40.319 -0.422 RESID 36 (D): H 7.980 7.980 8.816 -0.836 RESID 37 (N): N 115.690 115.690 116.475 -0.785 RESID 37 (N): HA 4.266 4.266 4.715 -0.449 RESID 37 (N): C 175.589 175.589 177.180 -1.591 RESID 37 (N): CA 52.560 52.560 54.951 -2.391 RESID 37 (N): CB 37.963 37.963 38.648 -0.685 RESID 37 (N): H 7.251 7.251 8.259 -1.008 RESID 38 (A): N 119.560 119.560 122.548 -2.988 RESID 38 (A): HA 4.080 4.080 4.029 0.051 RESID 38 (A): C 173.638 173.638 177.335 -3.697 RESID 38 (A): CA 52.220 52.220 53.981 -1.761 RESID 38 (A): CB 22.871 22.871 18.736 4.135 RESID 38 (A): H 7.142 7.142 8.035 -0.893 RESID 39 (D): N 115.003 115.003 119.329 -4.326 RESID 39 (D): HA 4.940 4.940 4.683 0.257 RESID 39 (D): C 177.163 177.163 176.989 0.174 RESID 39 (D): CA 52.171 52.171 54.691 -2.520 RESID 39 (D): CB 38.946 38.946 40.045 -1.099 RESID 39 (D): H 7.096 7.096 7.929 -0.833 RESID 40 (L): N 123.245 123.245 124.015 -0.770 RESID 40 (L): HA 4.071 4.071 4.307 -0.236 RESID 40 (L): C 175.865 175.865 177.639 -1.774 RESID 40 (L): CA 56.593 56.593 55.847 0.746 RESID 40 (L): CB 41.929 41.929 42.025 -0.096 RESID 40 (L): H 8.572 8.572 7.919 0.653 RESID 41 (N): N 112.723 112.723 113.334 -0.611 RESID 41 (N): HA 4.999 4.999 4.960 0.039 RESID 41 (N): C 173.846 173.846 175.329 -1.483 RESID 41 (N): CA 51.233 51.233 51.758 -0.525 RESID 41 (N): CB 37.395 37.395 38.975 -1.580 RESID 41 (N): H 8.004 8.004 7.837 0.167 RESID 42 (E): N 115.798 115.798 116.874 -1.076 RESID 42 (E): HA 3.952 3.952 4.271 -0.319 RESID 42 (E): C 175.172 175.172 175.775 -0.603 RESID 42 (E): CA 57.351 57.351 57.793 -0.442 RESID 42 (E): CB 28.221 28.221 27.276 0.945 RESID 42 (E): H 7.642 7.642 8.221 -0.579 RESID 43 (D): N 117.453 117.453 116.923 0.530 RESID 43 (D): HA 4.839 4.839 4.526 0.313 RESID 43 (D): C 178.129 178.129 177.108 1.021 RESID 43 (D): CA 52.638 52.638 53.851 -1.213 RESID 43 (D): CB 41.214 41.214 41.014 0.200 RESID 43 (D): H 8.473 8.473 8.449 0.024 RESID 44 (G): N 112.490 112.490 107.102 5.388 RESID 44 (G): C 173.717 173.717 173.714 0.003 RESID 44 (G): CA 45.317 45.317 44.946 0.371 RESID 44 (G): H 10.139 10.139 8.276 1.863 RESID 45 (R): N 118.154 118.154 117.138 1.016 RESID 45 (R): HA 4.788 4.788 4.589 0.199 RESID 45 (R): C 175.602 175.602 174.089 1.513 RESID 45 (R): CA 53.832 53.832 55.238 -1.406 RESID 45 (R): CB 33.664 33.664 32.717 0.947 RESID 45 (R): H 7.994 7.994 9.030 -1.036 RESID 46 (V): N 126.392 126.392 123.465 2.927 RESID 46 (V): HA 4.790 4.790 4.601 0.189 RESID 46 (V): C 174.644 174.644 175.697 -1.053 RESID 46 (V): CA 61.729 61.729 61.716 0.013 RESID 46 (V): CB 31.666 31.666 30.608 1.058 RESID 46 (V): H 9.115 9.115 8.455 0.660 RESID 47 (N): N 126.737 126.737 125.875 0.862 RESID 47 (N): HA 4.875 4.875 5.028 -0.153 RESID 47 (N): C 176.467 176.467 175.966 0.501 RESID 47 (N): CA 52.040 52.040 51.768 0.272 RESID 47 (N): CB 39.187 39.187 40.060 -0.873 RESID 47 (N): H 10.077 10.077 7.805 2.272 RESID 48 (S): N 113.409 113.409 114.633 -1.224 RESID 48 (S): HA 4.086 4.086 4.148 -0.062 RESID 48 (S): C 176.671 176.671 176.187 0.484 RESID 48 (S): CA 62.375 62.375 61.353 1.022 RESID 48 (S): CB 62.375 62.375 62.915 -0.540 RESID 48 (S): H 8.936 8.936 8.754 0.182 RESID 49 (T): N 121.885 121.885 117.902 3.983 RESID 49 (T): HA 4.112 4.112 3.922 0.190 RESID 49 (T): C 177.320 177.320 176.412 0.908 RESID 49 (T): CA 66.713 66.713 66.477 0.236 RESID 49 (T): CB 67.787 67.787 68.665 -0.877 RESID 49 (T): H 8.124 8.124 7.779 0.345 RESID 50 (D): N 120.401 120.401 122.180 -1.779 RESID 50 (D): HA 4.370 4.370 4.394 -0.024 RESID 50 (D): C 177.033 177.033 178.125 -1.092 RESID 50 (D): CA 58.820 58.820 56.970 1.850 RESID 50 (D): CB 41.708 41.708 40.245 1.463 RESID 50 (D): H 7.560 7.560 7.721 -0.161 RESID 51 (L): N 118.174 118.174 120.626 -2.452 RESID 51 (L): HA 4.188 4.188 4.025 0.163 RESID 51 (L): C 177.441 177.441 178.484 -1.043 RESID 51 (L): CA 58.137 58.137 58.250 -0.113 RESID 51 (L): CB 41.847 41.847 41.759 0.088 RESID 51 (L): H 7.134 7.134 7.657 -0.523 RESID 52 (G): N 105.596 105.596 106.473 -0.877 RESID 52 (G): C 176.764 176.764 175.943 0.821 RESID 52 (G): CA 47.642 47.642 46.957 0.685 RESID 52 (G): H 8.034 8.034 7.833 0.201 RESID 53 (I): N 122.043 122.043 122.539 -0.496 RESID 53 (I): HA 3.449 3.449 3.725 -0.276 RESID 53 (I): C 177.112 177.112 177.513 -0.401 RESID 53 (I): CA 65.388 65.388 64.211 1.177 RESID 53 (I): CB 38.258 38.258 38.033 0.224 RESID 53 (I): H 7.611 7.611 7.634 -0.023 RESID 54 (L): N 120.787 120.787 121.605 -0.818 RESID 54 (L): HA 3.941 3.941 3.934 0.007 RESID 54 (L): C 175.340 175.340 178.538 -3.198 RESID 54 (L): CA 58.195 58.195 59.066 -0.870 RESID 54 (L): CB 41.221 41.221 41.957 -0.736 RESID 54 (L): H 8.323 8.323 8.625 -0.302 RESID 55 (K): N 116.833 116.833 118.963 -2.130 RESID 55 (K): HA 3.884 3.884 3.962 -0.078 RESID 55 (K): C 179.067 179.067 179.163 -0.096 RESID 55 (K): CA 60.651 60.651 59.942 0.709 RESID 55 (K): CB 32.009 32.009 32.249 -0.240 RESID 55 (K): H 8.356 8.356 7.633 0.723 RESID 56 (R): N 117.092 117.092 118.903 -1.811 RESID 56 (R): HA 3.916 3.916 3.994 -0.078 RESID 56 (R): C 178.223 178.223 178.473 -0.250 RESID 56 (R): CA 60.351 60.351 59.345 1.006 RESID 56 (R): CB 30.780 30.780 30.138 0.642 RESID 56 (R): H 7.543 7.543 7.637 -0.094 RESID 57 (Y): N 122.187 122.187 121.460 0.727 RESID 57 (Y): HA 4.392 4.392 4.679 -0.287 RESID 57 (Y): C 180.009 180.009 178.499 1.510 RESID 57 (Y): CA 61.579 61.579 61.019 0.560 RESID 57 (Y): CB 38.836 38.836 38.704 0.132 RESID 57 (Y): H 8.592 8.592 7.755 0.837 RESID 58 (I): N 122.825 122.825 117.132 5.693 RESID 58 (I): HA 3.680 3.680 3.912 -0.232 RESID 58 (I): C 178.186 178.186 176.458 1.728 RESID 58 (I): CA 64.768 64.768 63.119 1.649 RESID 58 (I): CB 37.720 37.720 38.273 -0.553 RESID 58 (I): H 8.779 8.779 7.513 1.266 RESID 59 (L): N 118.552 118.552 119.121 -0.569 RESID 59 (L): HA 4.223 4.223 4.395 -0.172 RESID 59 (L): C 175.937 175.937 176.001 -0.064 RESID 59 (L): CA 55.512 55.512 54.052 1.460 RESID 59 (L): CB 42.426 42.426 41.794 0.632 RESID 59 (L): H 7.539 7.539 7.787 -0.248 RESID 60 (K): N 113.650 113.650 118.436 -4.786 RESID 60 (K): HA 3.995 3.995 3.787 0.208 RESID 60 (K): C 176.535 176.535 176.392 0.143 RESID 60 (K): CA 57.291 57.291 57.578 -0.287 RESID 60 (K): CB 28.271 28.271 30.625 -2.354 RESID 60 (K): H 7.815 7.815 7.479 0.336 RESID 61 (E): N 117.535 117.535 115.389 2.146 RESID 61 (E): HA 4.144 4.144 4.322 -0.178 RESID 61 (E): C 176.992 176.992 176.774 0.218 RESID 61 (E): CA 57.689 57.689 57.766 -0.077 RESID 61 (E): CB 30.692 30.692 31.094 -0.402 RESID 61 (E): H 8.438 8.438 8.368 0.070 RESID 62 (I): N 112.102 112.102 114.901 -2.799 RESID 62 (I): HA 4.383 4.383 4.496 -0.113 RESID 62 (I): C 175.425 175.425 174.236 1.189 RESID 62 (I): CA 59.926 59.926 60.651 -0.725 RESID 62 (I): CB 41.748 41.748 40.455 1.294 RESID 62 (I): H 6.867 6.867 7.507 -0.640 RESID 63 (D): N 119.719 119.719 124.577 -4.858 RESID 63 (D): HA 4.674 4.674 4.871 -0.197 RESID 63 (D): C 176.202 176.202 175.772 0.430 RESID 63 (D): CA 54.818 54.818 53.562 1.256 RESID 63 (D): CB 42.217 42.217 41.583 0.634 RESID 63 (D): H 8.561 8.561 8.843 -0.282 RESID 64 (T): N 113.289 113.289 116.735 -3.446 RESID 64 (T): HA 4.712 4.712 4.647 0.065 RESID 64 (T): C 170.854 170.854 173.150 -2.296 RESID 64 (T): CA 61.269 61.269 61.825 -0.556 RESID 64 (T): CB 71.993 71.993 68.923 3.070 RESID 64 (T): H 7.410 7.410 7.705 -0.295 RESID 65 (L): N 121.012 121.012 126.665 -5.653 RESID 65 (L): HA 4.229 4.229 4.752 -0.523 RESID 65 (L): C 174.763 174.763 175.002 -0.239 RESID 65 (L): CA 51.635 51.635 52.006 -0.371 RESID 65 (L): CB 44.520 44.520 43.486 1.034 RESID 65 (L): H 7.877 7.877 8.411 -0.534 RESID 66 (P): HA 3.992 3.992 4.217 -0.225 RESID 66 (P): C 174.419 174.419 175.093 -0.674 RESID 66 (P): CA 62.310 62.310 62.295 0.015 RESID 66 (P): CB 35.226 35.226 32.626 2.600 RESID 67 (Y): N 122.616 122.616 121.470 1.146 RESID 67 (Y): HA 4.656 4.656 4.290 0.366 RESID 67 (Y): C 174.446 174.446 175.890 -1.444 RESID 67 (Y): CA 58.011 58.011 58.316 -0.305 RESID 67 (Y): CB 41.081 41.081 39.878 1.203 RESID 67 (Y): H 8.662 8.662 8.117 0.545 RESID 68 (K): N 126.223 126.223 126.253 -0.030 RESID 68 (K): HA 4.268 4.268 4.164 0.104 RESID 68 (K): C 174.748 174.748 174.926 -0.178 RESID 68 (K): CA 55.603 55.603 54.541 1.062 RESID 68 (K): CB 32.770 32.770 31.019 1.751 RESID 68 (K): H 8.112 8.112 7.982 0.130 N HA C CA CB H RESID 3 (K): 0.976 -0.073 -0.514 -0.084 1.014 0.004 RESID 4 (L): 1.361 0.181 -0.174 -0.325 -5.460 -0.196 RESID 5 (Y): 2.447 -0.977 -1.471 4.129 1.942 -0.526 RESID 6 (G): -5.354 ----- -1.029 0.541 ----- 0.505 RESID 7 (D): -5.560 0.230 -0.077 -1.531 -0.404 0.025 RESID 8 (V): 0.909 -0.018 -1.226 -0.861 -0.384 -0.266 RESID 9 (N): -0.885 0.431 -0.570 -1.965 -0.537 0.027 RESID 10 (D): -2.961 -0.134 -0.305 1.019 0.555 -0.732 RESID 11 (D): 0.437 0.109 0.995 -0.967 -0.626 -0.017 RESID 12 (G): 4.193 ----- -0.403 0.546 ----- 1.820 RESID 13 (K): 0.379 0.158 0.850 -0.930 0.928 -0.971 RESID 14 (V): 2.453 0.494 -0.502 -0.200 0.382 0.471 RESID 15 (N): -0.264 -0.122 0.608 0.697 -0.878 0.660 RESID 16 (S): -2.169 -0.209 0.497 1.298 -0.192 0.050 RESID 17 (T): 2.612 -0.083 0.738 0.659 -0.299 -0.312 RESID 18 (D): -1.086 0.044 -0.764 1.165 1.560 0.120 RESID 19 (A): -3.014 -0.063 0.482 0.296 -1.327 -0.399 RESID 20 (V): 1.208 -0.076 0.631 1.598 0.704 0.369 RESID 21 (A): -0.993 0.012 -0.325 -0.180 -0.372 -0.323 RESID 22 (L): -1.708 0.085 -0.702 0.272 -0.121 1.014 RESID 23 (K): 0.698 -0.056 -1.430 0.413 -0.158 0.219 RESID 24 (R): -1.359 -0.112 -0.725 0.606 -0.408 -0.216 RESID 25 (Y): -0.956 0.001 1.428 0.202 0.372 0.622 RESID 26 (V): 2.190 -0.064 0.526 0.268 0.696 0.602 RESID 27 (L): 1.589 -0.005 0.368 0.929 -0.442 0.115 RESID 28 (R): -0.563 0.255 0.350 -0.875 0.664 -0.190 RESID 29 (S): -1.817 -0.087 -0.229 -0.745 0.124 -0.405 RESID 30 (G): 1.156 ----- 0.224 1.051 ----- 0.253 RESID 31 (I): 0.072 -0.060 -0.468 0.407 -0.271 -0.286 RESID 32 (S): 0.454 -0.120 -0.029 0.357 0.102 -0.116 RESID 33 (I): -4.148 0.046 0.164 0.140 2.137 -0.307 RESID 34 (N): -1.603 -0.136 0.338 -0.514 -3.017 0.649 RESID 35 (T): -2.458 -0.454 1.413 -0.672 -0.940 -0.471 RESID 36 (D): 1.672 0.062 0.238 -0.108 -0.422 -0.836 RESID 37 (N): -0.785 -0.449 -1.591 -2.391 -0.685 -1.008 RESID 38 (A): -2.988 0.051 -3.697 -1.761 4.135 -0.893 RESID 39 (D): -4.326 0.257 0.174 -2.520 -1.099 -0.833 RESID 40 (L): -0.770 -0.236 -1.774 0.746 -0.096 0.653 RESID 41 (N): -0.611 0.039 -1.483 -0.525 -1.580 0.167 RESID 42 (E): -1.076 -0.319 -0.603 -0.442 0.945 -0.579 RESID 43 (D): 0.530 0.313 1.021 -1.213 0.200 0.024 RESID 44 (G): 5.388 ----- 0.003 0.371 ----- 1.863 RESID 45 (R): 1.016 0.199 1.513 -1.406 0.947 -1.036 RESID 46 (V): 2.927 0.189 -1.053 0.013 1.058 0.660 RESID 47 (N): 0.862 -0.153 0.501 0.272 -0.873 2.272 RESID 48 (S): -1.224 -0.062 0.484 1.022 -0.540 0.182 RESID 49 (T): 3.983 0.190 0.908 0.236 -0.877 0.345 RESID 50 (D): -1.779 -0.024 -1.092 1.850 1.463 -0.161 RESID 51 (L): -2.452 0.163 -1.043 -0.113 0.088 -0.523 RESID 52 (G): -0.877 ----- 0.821 0.685 ----- 0.201 RESID 53 (I): -0.496 -0.276 -0.401 1.177 0.224 -0.023 RESID 54 (L): -0.818 0.007 -3.198 -0.870 -0.736 -0.302 RESID 55 (K): -2.130 -0.078 -0.096 0.709 -0.240 0.723 RESID 56 (R): -1.811 -0.078 -0.250 1.006 0.642 -0.094 RESID 57 (Y): 0.727 -0.287 1.510 0.560 0.132 0.837 RESID 58 (I): 5.693 -0.232 1.728 1.649 -0.553 1.266 RESID 59 (L): -0.569 -0.172 -0.064 1.460 0.632 -0.248 RESID 60 (K): -4.786 0.208 0.143 -0.287 -2.354 0.336 RESID 61 (E): 2.146 -0.178 0.218 -0.077 -0.402 0.070 RESID 62 (I): -2.799 -0.113 1.189 -0.725 1.294 -0.640 RESID 63 (D): -4.858 -0.197 0.430 1.256 0.634 -0.282 RESID 64 (T): -3.446 0.065 -2.296 -0.556 3.070 -0.295 RESID 65 (L): -5.653 -0.523 -0.239 -0.371 1.034 -0.534 RESID 66 (P): ----- -0.225 -0.674 0.015 2.600 ----- RESID 67 (Y): 1.146 0.366 -1.444 -0.305 1.203 0.545 RESID 68 (K): -0.030 0.104 -0.178 1.062 1.751 0.130 DATA CS_STAT_INFO N RMS: 2.527 ppm Count: 66 Average Difference: 0.454 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 72 Average Difference: 0.003 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 67 Average Difference: 0.178 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 67 Average Difference: -0.127 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 62 Average Difference: -0.116 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 66 Average Difference: -0.065 +/- 0.662 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.713 0.987 RESID 2 (T): HA 4.313 4.313 4.264 0.049 RESID 2 (T): C 173.968 173.968 174.305 -0.337 RESID 2 (T): CA 62.326 62.326 61.960 0.366 RESID 2 (T): CB 70.154 70.154 69.591 0.563 RESID 2 (T): H 8.657 8.657 7.970 0.687 RESID 3 (K): N 125.500 125.500 123.865 1.635 RESID 3 (K): HA 4.065 4.065 4.300 -0.235 RESID 3 (K): C 174.926 174.926 175.488 -0.562 RESID 3 (K): CA 56.839 56.839 56.653 0.186 RESID 3 (K): CB 32.777 32.777 31.657 1.119 RESID 3 (K): H 8.318 8.318 8.332 -0.014 RESID 4 (L): N 127.473 127.473 125.761 1.712 RESID 4 (L): HA 4.483 4.483 4.394 0.089 RESID 4 (L): C 174.734 174.734 175.153 -0.419 RESID 4 (L): CA 53.259 53.259 53.415 -0.156 RESID 4 (L): CB 40.929 40.929 44.323 -3.394 RESID 4 (L): H 7.726 7.726 7.984 -0.258 RESID 5 (Y): N 123.074 123.074 124.727 -1.653 RESID 5 (Y): HA 3.623 3.623 4.148 -0.525 RESID 5 (Y): C 175.406 175.406 177.219 -1.813 RESID 5 (Y): CA 61.812 61.812 58.742 3.070 RESID 5 (Y): CB 39.110 39.110 36.806 2.304 RESID 5 (Y): H 7.816 7.816 8.496 -0.680 RESID 6 (G): N 108.614 108.614 113.686 -5.072 RESID 6 (G): C 172.585 172.585 172.845 -0.260 RESID 6 (G): CA 45.387 45.387 44.903 0.484 RESID 6 (G): H 8.915 8.915 8.244 0.671 RESID 7 (D): N 118.023 118.023 119.873 -1.850 RESID 7 (D): HA 4.984 4.984 5.401 -0.417 RESID 7 (D): C 177.806 177.806 176.995 0.811 RESID 7 (D): CA 52.192 52.192 52.043 0.149 RESID 7 (D): CB 39.150 39.150 41.545 -2.395 RESID 7 (D): H 7.976 7.976 7.724 0.252 RESID 8 (V): N 120.293 120.293 119.514 0.779 RESID 8 (V): HA 3.983 3.983 4.173 -0.190 RESID 8 (V): C 175.717 175.717 176.677 -0.960 RESID 8 (V): CA 63.446 63.446 63.067 0.379 RESID 8 (V): CB 31.271 31.271 31.912 -0.641 RESID 8 (V): H 8.156 8.156 8.668 -0.512 RESID 9 (N): N 115.226 115.226 117.523 -2.297 RESID 9 (N): HA 4.989 4.989 4.570 0.419 RESID 9 (N): C 174.626 174.626 174.709 -0.083 RESID 9 (N): CA 50.950 50.950 52.785 -1.835 RESID 9 (N): CB 37.701 37.701 38.199 -0.498 RESID 9 (N): H 8.008 8.008 7.895 0.113 RESID 10 (D): N 115.600 115.600 115.908 -0.308 RESID 10 (D): HA 4.436 4.436 4.501 -0.065 RESID 10 (D): C 175.125 175.125 175.421 -0.296 RESID 10 (D): CA 56.235 56.235 55.019 1.216 RESID 10 (D): CB 40.200 40.200 38.477 1.723 RESID 10 (D): H 7.374 7.374 8.215 -0.841 RESID 11 (D): N 118.402 118.402 116.047 2.355 RESID 11 (D): HA 4.817 4.817 4.571 0.246 RESID 11 (D): C 178.299 178.299 176.822 1.477 RESID 11 (D): CA 52.821 52.821 53.176 -0.355 RESID 11 (D): CB 41.114 41.114 41.789 -0.675 RESID 11 (D): H 8.801 8.801 8.695 0.106 RESID 12 (G): N 112.353 112.353 107.649 4.704 RESID 12 (G): C 173.284 173.284 173.678 -0.394 RESID 12 (G): CA 45.624 45.624 45.138 0.486 RESID 12 (G): H 10.293 10.293 8.485 1.808 RESID 13 (K): N 118.118 118.118 117.486 0.632 RESID 13 (K): HA 4.659 4.659 4.505 0.154 RESID 13 (K): C 175.595 175.595 174.429 1.166 RESID 13 (K): CA 53.758 53.758 54.652 -0.894 RESID 13 (K): CB 36.339 36.339 35.362 0.977 RESID 13 (K): H 7.848 7.848 8.342 -0.494 RESID 14 (V): N 126.591 126.591 121.806 4.785 RESID 14 (V): HA 4.755 4.755 4.528 0.227 RESID 14 (V): C 175.052 175.052 175.344 -0.292 RESID 14 (V): CA 62.070 62.070 62.268 -0.198 RESID 14 (V): CB 31.455 31.455 31.316 0.139 RESID 14 (V): H 9.109 9.109 8.605 0.504 RESID 15 (N): N 126.287 126.287 125.867 0.420 RESID 15 (N): HA 4.815 4.815 4.954 -0.139 RESID 15 (N): C 176.340 176.340 176.263 0.077 RESID 15 (N): CA 52.275 52.275 51.577 0.698 RESID 15 (N): CB 39.220 39.220 41.786 -2.566 RESID 15 (N): H 10.071 10.071 9.330 0.741 RESID 16 (S): N 113.168 113.168 116.191 -3.023 RESID 16 (S): HA 4.047 4.047 4.243 -0.196 RESID 16 (S): C 176.197 176.197 175.890 0.307 RESID 16 (S): CA 62.681 62.681 61.385 1.296 RESID 16 (S): CB 62.681 62.681 62.853 -0.172 RESID 16 (S): H 8.825 8.825 8.761 0.064 RESID 17 (T): N 119.391 119.391 115.621 3.770 RESID 17 (T): HA 3.983 3.983 4.105 -0.122 RESID 17 (T): C 177.149 177.149 176.363 0.786 RESID 17 (T): CA 66.791 66.791 64.640 2.151 RESID 17 (T): CB 67.757 67.757 68.442 -0.685 RESID 17 (T): H 7.946 7.946 8.199 -0.253 RESID 18 (D): N 120.318 120.318 121.103 -0.785 RESID 18 (D): HA 4.370 4.370 4.319 0.051 RESID 18 (D): C 177.168 177.168 178.166 -0.998 RESID 18 (D): CA 58.914 58.914 57.881 1.033 RESID 18 (D): CB 42.162 42.162 40.570 1.592 RESID 18 (D): H 7.995 7.995 7.970 0.025 RESID 19 (A): N 120.191 120.191 123.321 -3.130 RESID 19 (A): HA 4.048 4.048 4.091 -0.043 RESID 19 (A): C 179.549 179.549 179.171 0.378 RESID 19 (A): CA 55.413 55.413 55.165 0.248 RESID 19 (A): CB 17.313 17.313 18.550 -1.237 RESID 19 (A): H 7.085 7.085 7.503 -0.418 RESID 20 (V): N 120.613 120.613 118.822 1.791 RESID 20 (V): HA 3.611 3.611 3.635 -0.024 RESID 20 (V): C 178.153 178.153 177.413 0.740 RESID 20 (V): CA 66.767 66.767 65.483 1.284 RESID 20 (V): CB 31.868 31.868 31.742 0.126 RESID 20 (V): H 7.835 7.835 7.449 0.386 RESID 21 (A): N 121.767 121.767 122.535 -0.768 RESID 21 (A): HA 4.062 4.062 4.053 0.009 RESID 21 (A): C 179.298 179.298 179.527 -0.229 RESID 21 (A): CA 55.244 55.244 55.355 -0.111 RESID 21 (A): CB 17.789 17.789 18.219 -0.430 RESID 21 (A): H 7.804 7.804 8.361 -0.557 RESID 22 (L): N 117.555 117.555 119.127 -1.572 RESID 22 (L): HA 4.146 4.146 4.086 0.060 RESID 22 (L): C 177.914 177.914 178.451 -0.537 RESID 22 (L): CA 57.693 57.693 57.416 0.277 RESID 22 (L): CB 41.515 41.515 41.647 -0.132 RESID 22 (L): H 8.619 8.619 7.892 0.727 RESID 23 (K): N 120.335 120.335 119.618 0.717 RESID 23 (K): HA 3.919 3.919 3.970 -0.051 RESID 23 (K): C 177.731 177.731 179.080 -1.349 RESID 23 (K): CA 60.337 60.337 59.675 0.662 RESID 23 (K): CB 32.098 32.098 32.260 -0.162 RESID 23 (K): H 8.230 8.230 7.714 0.516 RESID 24 (R): N 116.831 116.831 117.998 -1.167 RESID 24 (R): HA 3.959 3.959 4.012 -0.053 RESID 24 (R): C 178.616 178.616 178.575 0.041 RESID 24 (R): CA 59.957 59.957 59.319 0.638 RESID 24 (R): CB 29.563 29.563 29.965 -0.402 RESID 24 (R): H 7.927 7.927 7.815 0.112 RESID 25 (Y): N 120.960 120.960 120.656 0.304 RESID 25 (Y): HA 4.210 4.210 4.276 -0.066 RESID 25 (Y): C 179.465 179.465 178.183 1.282 RESID 25 (Y): CA 61.845 61.845 60.910 0.935 RESID 25 (Y): CB 39.065 39.065 38.246 0.819 RESID 25 (Y): H 8.321 8.321 7.735 0.586 RESID 26 (V): N 120.405 120.405 114.891 5.514 RESID 26 (V): HA 3.774 3.774 3.760 0.014 RESID 26 (V): C 177.826 177.826 176.458 1.368 RESID 26 (V): CA 65.440 65.440 63.655 1.785 RESID 26 (V): CB 31.557 31.557 31.229 0.328 RESID 26 (V): H 8.803 8.803 7.340 1.463 RESID 27 (L): N 119.247 119.247 118.931 0.316 RESID 27 (L): HA 4.276 4.276 4.398 -0.122 RESID 27 (L): C 176.753 176.753 176.384 0.369 RESID 27 (L): CA 55.675 55.675 53.998 1.677 RESID 27 (L): CB 41.593 41.593 41.719 -0.126 RESID 27 (L): H 7.898 7.898 7.287 0.611 RESID 28 (R): N 116.082 116.082 116.433 -0.351 RESID 28 (R): HA 4.114 4.114 3.853 0.261 RESID 28 (R): C 176.521 176.521 176.216 0.305 RESID 28 (R): CA 56.154 56.154 56.931 -0.777 RESID 28 (R): CB 27.471 27.471 27.216 0.255 RESID 28 (R): H 7.993 7.993 7.573 0.420 RESID 29 (S): N 113.579 113.579 114.945 -1.366 RESID 29 (S): HA 4.305 4.305 4.341 -0.036 RESID 29 (S): C 175.368 175.368 175.813 -0.445 RESID 29 (S): CA 59.699 59.699 60.338 -0.639 RESID 29 (S): CB 63.908 63.908 63.832 0.076 RESID 29 (S): H 8.094 8.094 8.304 -0.210 RESID 30 (G): N 109.920 109.920 109.415 0.505 RESID 30 (G): C 174.115 174.115 173.943 0.172 RESID 30 (G): CA 45.771 45.771 44.764 1.007 RESID 30 (G): H 8.577 8.577 8.483 0.094 RESID 31 (I): N 119.084 119.084 121.037 -1.953 RESID 31 (I): HA 4.358 4.358 4.342 0.016 RESID 31 (I): C 174.392 174.392 174.975 -0.583 RESID 31 (I): CA 60.246 60.246 60.301 -0.055 RESID 31 (I): CB 39.579 39.579 38.941 0.638 RESID 31 (I): H 7.387 7.387 7.665 -0.278 RESID 32 (S): N 120.582 120.582 125.214 -4.632 RESID 32 (S): HA 4.845 4.845 4.525 0.320 RESID 32 (S): C 173.891 173.891 174.193 -0.302 RESID 32 (S): CA 57.603 57.603 58.941 -1.338 RESID 32 (S): CB 63.849 63.849 62.803 1.046 RESID 32 (S): H 8.339 8.339 8.674 -0.335 RESID 33 (I): N 116.629 116.629 119.940 -3.311 RESID 33 (I): HA 4.633 4.633 4.486 0.147 RESID 33 (I): C 174.195 174.195 174.468 -0.273 RESID 33 (I): CA 59.112 59.112 58.634 0.478 RESID 33 (I): CB 42.582 42.582 40.500 2.082 RESID 33 (I): H 7.873 7.873 7.588 0.285 RESID 34 (N): N 118.342 118.342 120.182 -1.840 RESID 34 (N): HA 4.736 4.736 4.888 -0.152 RESID 34 (N): C 176.217 176.217 176.579 -0.362 RESID 34 (N): CA 52.186 52.186 52.078 0.108 RESID 34 (N): CB 36.499 36.499 38.271 -1.772 RESID 34 (N): H 8.839 8.839 8.137 0.702 RESID 35 (T): N 116.120 116.120 117.916 -1.796 RESID 35 (T): HA 3.559 3.559 4.028 -0.469 RESID 35 (T): C 177.347 177.347 176.251 1.096 RESID 35 (T): CA 64.686 64.686 66.059 -1.373 RESID 35 (T): CB 67.758 67.758 68.783 -1.025 RESID 35 (T): H 7.939 7.939 8.293 -0.354 RESID 36 (D): N 123.528 123.528 122.570 0.958 RESID 36 (D): HA 4.420 4.420 4.400 0.020 RESID 36 (D): C 177.752 177.752 177.391 0.361 RESID 36 (D): CA 57.074 57.074 57.127 -0.053 RESID 36 (D): CB 39.898 39.898 40.627 -0.729 RESID 36 (D): H 7.980 7.980 8.126 -0.146 RESID 37 (N): N 115.690 115.690 116.312 -0.622 RESID 37 (N): HA 4.266 4.266 4.544 -0.278 RESID 37 (N): C 175.589 175.589 176.901 -1.312 RESID 37 (N): CA 52.560 52.560 55.111 -2.551 RESID 37 (N): CB 37.963 37.963 38.422 -0.459 RESID 37 (N): H 7.251 7.251 8.298 -1.047 RESID 38 (A): N 119.560 119.560 123.006 -3.446 RESID 38 (A): HA 4.080 4.080 4.055 0.025 RESID 38 (A): C 173.638 173.638 177.478 -3.840 RESID 38 (A): CA 52.220 52.220 54.149 -1.929 RESID 38 (A): CB 22.871 22.871 18.845 4.026 RESID 38 (A): H 7.142 7.142 8.195 -1.053 RESID 39 (D): N 115.003 115.003 120.016 -5.013 RESID 39 (D): HA 4.940 4.940 4.745 0.195 RESID 39 (D): C 177.163 177.163 176.970 0.193 RESID 39 (D): CA 52.171 52.171 54.923 -2.752 RESID 39 (D): CB 38.946 38.946 39.993 -1.047 RESID 39 (D): H 7.096 7.096 8.075 -0.979 RESID 40 (L): N 123.245 123.245 123.973 -0.728 RESID 40 (L): HA 4.071 4.071 4.284 -0.213 RESID 40 (L): C 175.865 175.865 177.588 -1.723 RESID 40 (L): CA 56.593 56.593 55.965 0.628 RESID 40 (L): CB 41.929 41.929 42.174 -0.245 RESID 40 (L): H 8.572 8.572 7.955 0.617 RESID 41 (N): N 112.723 112.723 113.963 -1.240 RESID 41 (N): HA 4.999 4.999 5.037 -0.038 RESID 41 (N): C 173.846 173.846 175.310 -1.464 RESID 41 (N): CA 51.233 51.233 52.110 -0.877 RESID 41 (N): CB 37.395 37.395 39.099 -1.704 RESID 41 (N): H 8.004 8.004 7.865 0.139 RESID 42 (E): N 115.798 115.798 116.006 -0.208 RESID 42 (E): HA 3.952 3.952 4.316 -0.364 RESID 42 (E): C 175.172 175.172 175.851 -0.679 RESID 42 (E): CA 57.351 57.351 57.723 -0.372 RESID 42 (E): CB 28.221 28.221 26.886 1.335 RESID 42 (E): H 7.642 7.642 8.582 -0.940 RESID 43 (D): N 117.453 117.453 118.361 -0.908 RESID 43 (D): HA 4.839 4.839 4.557 0.282 RESID 43 (D): C 178.129 178.129 177.792 0.337 RESID 43 (D): CA 52.638 52.638 54.163 -1.526 RESID 43 (D): CB 41.214 41.214 41.139 0.075 RESID 43 (D): H 8.473 8.473 8.883 -0.410 RESID 44 (G): N 112.490 112.490 107.545 4.945 RESID 44 (G): C 173.717 173.717 173.811 -0.094 RESID 44 (G): CA 45.317 45.317 44.918 0.399 RESID 44 (G): H 10.139 10.139 8.086 2.053 RESID 45 (R): N 118.154 118.154 117.708 0.446 RESID 45 (R): HA 4.788 4.788 4.626 0.162 RESID 45 (R): C 175.602 175.602 174.130 1.472 RESID 45 (R): CA 53.832 53.832 55.068 -1.236 RESID 45 (R): CB 33.664 33.664 32.568 1.097 RESID 45 (R): H 7.994 7.994 9.137 -1.143 RESID 46 (V): N 126.392 126.392 123.902 2.490 RESID 46 (V): HA 4.790 4.790 4.418 0.372 RESID 46 (V): C 174.644 174.644 175.181 -0.537 RESID 46 (V): CA 61.729 61.729 62.227 -0.498 RESID 46 (V): CB 31.666 31.666 31.019 0.647 RESID 46 (V): H 9.115 9.115 8.532 0.583 RESID 47 (N): N 126.737 126.737 125.512 1.225 RESID 47 (N): HA 4.875 4.875 4.916 -0.041 RESID 47 (N): C 176.467 176.467 175.908 0.559 RESID 47 (N): CA 52.040 52.040 51.621 0.419 RESID 47 (N): CB 39.187 39.187 39.309 -0.121 RESID 47 (N): H 10.077 10.077 7.730 2.347 RESID 48 (S): N 113.409 113.409 114.249 -0.840 RESID 48 (S): HA 4.086 4.086 4.189 -0.103 RESID 48 (S): C 176.671 176.671 176.308 0.363 RESID 48 (S): CA 62.375 62.375 61.667 0.708 RESID 48 (S): CB 62.375 62.375 62.724 -0.349 RESID 48 (S): H 8.936 8.936 8.745 0.191 RESID 49 (T): N 121.885 121.885 119.250 2.635 RESID 49 (T): HA 4.112 4.112 3.953 0.159 RESID 49 (T): C 177.320 177.320 176.506 0.814 RESID 49 (T): CA 66.713 66.713 66.388 0.325 RESID 49 (T): CB 67.787 67.787 68.416 -0.629 RESID 49 (T): H 8.124 8.124 7.887 0.237 RESID 50 (D): N 120.401 120.401 122.270 -1.869 RESID 50 (D): HA 4.370 4.370 4.390 -0.020 RESID 50 (D): C 177.033 177.033 178.352 -1.319 RESID 50 (D): CA 58.820 58.820 57.193 1.627 RESID 50 (D): CB 41.708 41.708 40.157 1.551 RESID 50 (D): H 7.560 7.560 7.916 -0.356 RESID 51 (L): N 118.174 118.174 120.608 -2.434 RESID 51 (L): HA 4.188 4.188 4.071 0.117 RESID 51 (L): C 177.441 177.441 178.429 -0.988 RESID 51 (L): CA 58.137 58.137 57.961 0.176 RESID 51 (L): CB 41.847 41.847 41.651 0.195 RESID 51 (L): H 7.134 7.134 7.680 -0.546 RESID 52 (G): N 105.596 105.596 106.854 -1.258 RESID 52 (G): C 176.764 176.764 176.134 0.630 RESID 52 (G): CA 47.642 47.642 47.030 0.612 RESID 52 (G): H 8.034 8.034 7.814 0.220 RESID 53 (I): N 122.043 122.043 122.723 -0.680 RESID 53 (I): HA 3.449 3.449 3.683 -0.234 RESID 53 (I): C 177.112 177.112 177.555 -0.443 RESID 53 (I): CA 65.388 65.388 64.432 0.956 RESID 53 (I): CB 38.258 38.258 37.932 0.326 RESID 53 (I): H 7.611 7.611 7.704 -0.093 RESID 54 (L): N 120.787 120.787 121.158 -0.371 RESID 54 (L): HA 3.941 3.941 3.984 -0.043 RESID 54 (L): C 175.340 175.340 178.293 -2.953 RESID 54 (L): CA 58.195 58.195 58.654 -0.459 RESID 54 (L): CB 41.221 41.221 41.969 -0.748 RESID 54 (L): H 8.323 8.323 8.338 -0.015 RESID 55 (K): N 116.833 116.833 118.792 -1.959 RESID 55 (K): HA 3.884 3.884 3.956 -0.072 RESID 55 (K): C 179.067 179.067 179.304 -0.237 RESID 55 (K): CA 60.651 60.651 59.636 1.015 RESID 55 (K): CB 32.009 32.009 32.325 -0.316 RESID 55 (K): H 8.356 8.356 7.770 0.586 RESID 56 (R): N 117.092 117.092 118.295 -1.203 RESID 56 (R): HA 3.916 3.916 4.380 -0.464 RESID 56 (R): C 178.223 178.223 178.609 -0.386 RESID 56 (R): CA 60.351 60.351 59.178 1.173 RESID 56 (R): CB 30.780 30.780 30.223 0.557 RESID 56 (R): H 7.543 7.543 7.690 -0.147 RESID 57 (Y): N 122.187 122.187 122.020 0.167 RESID 57 (Y): HA 4.392 4.392 4.694 -0.302 RESID 57 (Y): C 180.009 180.009 178.446 1.563 RESID 57 (Y): CA 61.579 61.579 61.009 0.570 RESID 57 (Y): CB 38.836 38.836 38.623 0.213 RESID 57 (Y): H 8.592 8.592 7.866 0.726 RESID 58 (I): N 122.825 122.825 117.650 5.175 RESID 58 (I): HA 3.680 3.680 3.868 -0.188 RESID 58 (I): C 178.186 178.186 176.575 1.611 RESID 58 (I): CA 64.768 64.768 63.489 1.279 RESID 58 (I): CB 37.720 37.720 38.370 -0.650 RESID 58 (I): H 8.779 8.779 7.923 0.856 RESID 59 (L): N 118.552 118.552 119.026 -0.474 RESID 59 (L): HA 4.223 4.223 4.398 -0.175 RESID 59 (L): C 175.937 175.937 175.673 0.264 RESID 59 (L): CA 55.512 55.512 53.943 1.569 RESID 59 (L): CB 42.426 42.426 41.125 1.301 RESID 59 (L): H 7.539 7.539 7.482 0.057 RESID 60 (K): N 113.650 113.650 116.880 -3.230 RESID 60 (K): HA 3.995 3.995 3.784 0.211 RESID 60 (K): C 176.535 176.535 176.433 0.102 RESID 60 (K): CA 57.291 57.291 57.747 -0.456 RESID 60 (K): CB 28.271 28.271 30.062 -1.792 RESID 60 (K): H 7.815 7.815 7.676 0.139 RESID 61 (E): N 117.535 117.535 116.387 1.148 RESID 61 (E): HA 4.144 4.144 4.252 -0.108 RESID 61 (E): C 176.992 176.992 176.493 0.499 RESID 61 (E): CA 57.689 57.689 57.856 -0.167 RESID 61 (E): CB 30.692 30.692 30.984 -0.292 RESID 61 (E): H 8.438 8.438 8.177 0.261 RESID 62 (I): N 112.102 112.102 113.749 -1.647 RESID 62 (I): HA 4.383 4.383 4.462 -0.079 RESID 62 (I): C 175.425 175.425 174.025 1.400 RESID 62 (I): CA 59.926 59.926 60.621 -0.695 RESID 62 (I): CB 41.748 41.748 40.980 0.768 RESID 62 (I): H 6.867 6.867 7.393 -0.526 RESID 63 (D): N 119.719 119.719 124.082 -4.363 RESID 63 (D): HA 4.674 4.674 5.008 -0.334 RESID 63 (D): C 176.202 176.202 175.971 0.231 RESID 63 (D): CA 54.818 54.818 53.984 0.834 RESID 63 (D): CB 42.217 42.217 41.846 0.371 RESID 63 (D): H 8.561 8.561 8.799 -0.238 RESID 64 (T): N 113.289 113.289 117.131 -3.842 RESID 64 (T): HA 4.712 4.712 4.557 0.155 RESID 64 (T): C 170.854 170.854 173.183 -2.329 RESID 64 (T): CA 61.269 61.269 62.021 -0.752 RESID 64 (T): CB 71.993 71.993 69.214 2.779 RESID 64 (T): H 7.410 7.410 7.702 -0.292 RESID 65 (L): N 121.012 121.012 126.805 -5.793 RESID 65 (L): HA 4.229 4.229 4.782 -0.553 RESID 65 (L): C 174.763 174.763 174.889 -0.126 RESID 65 (L): CA 51.635 51.635 52.064 -0.429 RESID 65 (L): CB 44.520 44.520 43.583 0.937 RESID 65 (L): H 7.877 7.877 8.364 -0.487 RESID 66 (P): HA 3.992 3.992 4.151 -0.159 RESID 66 (P): C 174.419 174.419 175.047 -0.628 RESID 66 (P): CA 62.310 62.310 62.217 0.093 RESID 66 (P): CB 35.226 35.226 32.479 2.747 RESID 67 (Y): N 122.616 122.616 122.501 0.115 RESID 67 (Y): HA 4.656 4.656 4.270 0.386 RESID 67 (Y): C 174.446 174.446 175.094 -0.648 RESID 67 (Y): CA 58.011 58.011 58.821 -0.810 RESID 67 (Y): CB 41.081 41.081 38.975 2.106 RESID 67 (Y): H 8.662 8.662 8.316 0.346 RESID 68 (K): N 126.223 126.223 129.252 -3.029 RESID 68 (K): HA 4.268 4.268 4.249 0.019 RESID 68 (K): C 174.748 174.748 173.957 0.791 RESID 68 (K): CA 55.603 55.603 55.361 0.242 RESID 68 (K): CB 32.770 32.770 32.472 0.298 RESID 68 (K): H 8.112 8.112 8.331 -0.219 N HA C CA CB H RESID 3 (K): 1.635 -0.235 -0.562 0.186 1.119 -0.014 RESID 4 (L): 1.712 0.089 -0.419 -0.156 -3.394 -0.258 RESID 5 (Y): -1.653 -0.525 -1.813 3.070 2.304 -0.680 RESID 6 (G): -5.072 ----- -0.260 0.484 ----- 0.671 RESID 7 (D): -1.850 -0.417 0.811 0.149 -2.395 0.252 RESID 8 (V): 0.779 -0.190 -0.960 0.379 -0.641 -0.512 RESID 9 (N): -2.297 0.419 -0.083 -1.835 -0.498 0.113 RESID 10 (D): -0.308 -0.065 -0.296 1.216 1.723 -0.841 RESID 11 (D): 2.355 0.246 1.477 -0.355 -0.675 0.106 RESID 12 (G): 4.704 ----- -0.394 0.486 ----- 1.808 RESID 13 (K): 0.632 0.154 1.166 -0.894 0.977 -0.494 RESID 14 (V): 4.785 0.227 -0.292 -0.198 0.139 0.504 RESID 15 (N): 0.420 -0.139 0.077 0.698 -2.566 0.741 RESID 16 (S): -3.023 -0.196 0.307 1.296 -0.172 0.064 RESID 17 (T): 3.770 -0.122 0.786 2.151 -0.685 -0.253 RESID 18 (D): -0.785 0.051 -0.998 1.033 1.592 0.025 RESID 19 (A): -3.130 -0.043 0.378 0.248 -1.237 -0.418 RESID 20 (V): 1.791 -0.024 0.740 1.284 0.126 0.386 RESID 21 (A): -0.768 0.009 -0.229 -0.111 -0.430 -0.557 RESID 22 (L): -1.572 0.060 -0.537 0.277 -0.132 0.727 RESID 23 (K): 0.717 -0.051 -1.349 0.662 -0.162 0.516 RESID 24 (R): -1.167 -0.053 0.041 0.638 -0.402 0.112 RESID 25 (Y): 0.304 -0.066 1.282 0.935 0.819 0.586 RESID 26 (V): 5.514 0.014 1.368 1.785 0.328 1.463 RESID 27 (L): 0.316 -0.122 0.369 1.677 -0.126 0.611 RESID 28 (R): -0.351 0.261 0.305 -0.777 0.255 0.420 RESID 29 (S): -1.366 -0.036 -0.445 -0.639 0.076 -0.210 RESID 30 (G): 0.505 ----- 0.172 1.007 ----- 0.094 RESID 31 (I): -1.953 0.016 -0.583 -0.055 0.638 -0.278 RESID 32 (S): -4.632 0.320 -0.302 -1.338 1.046 -0.335 RESID 33 (I): -3.311 0.147 -0.273 0.478 2.082 0.285 RESID 34 (N): -1.840 -0.152 -0.362 0.108 -1.772 0.702 RESID 35 (T): -1.796 -0.469 1.096 -1.373 -1.025 -0.354 RESID 36 (D): 0.958 0.020 0.361 -0.053 -0.729 -0.146 RESID 37 (N): -0.622 -0.278 -1.312 -2.551 -0.459 -1.047 RESID 38 (A): -3.446 0.025 -3.840 -1.929 4.026 -1.053 RESID 39 (D): -5.013 0.195 0.193 -2.752 -1.047 -0.979 RESID 40 (L): -0.728 -0.213 -1.723 0.628 -0.245 0.617 RESID 41 (N): -1.240 -0.038 -1.464 -0.877 -1.704 0.139 RESID 42 (E): -0.208 -0.364 -0.679 -0.372 1.335 -0.940 RESID 43 (D): -0.908 0.282 0.337 -1.526 0.075 -0.410 RESID 44 (G): 4.945 ----- -0.094 0.399 ----- 2.053 RESID 45 (R): 0.446 0.162 1.472 -1.236 1.097 -1.143 RESID 46 (V): 2.490 0.372 -0.537 -0.498 0.647 0.583 RESID 47 (N): 1.225 -0.041 0.559 0.419 -0.121 2.347 RESID 48 (S): -0.840 -0.103 0.363 0.708 -0.349 0.191 RESID 49 (T): 2.635 0.159 0.814 0.325 -0.629 0.237 RESID 50 (D): -1.869 -0.020 -1.319 1.627 1.551 -0.356 RESID 51 (L): -2.434 0.117 -0.988 0.176 0.195 -0.546 RESID 52 (G): -1.258 ----- 0.630 0.612 ----- 0.220 RESID 53 (I): -0.680 -0.234 -0.443 0.956 0.326 -0.093 RESID 54 (L): -0.371 -0.043 -2.953 -0.459 -0.748 -0.015 RESID 55 (K): -1.959 -0.072 -0.237 1.015 -0.316 0.586 RESID 56 (R): -1.203 -0.464 -0.386 1.173 0.557 -0.147 RESID 57 (Y): 0.167 -0.302 1.563 0.570 0.213 0.726 RESID 58 (I): 5.175 -0.188 1.611 1.279 -0.650 0.856 RESID 59 (L): -0.474 -0.175 0.264 1.569 1.301 0.057 RESID 60 (K): -3.230 0.211 0.102 -0.456 -1.792 0.139 RESID 61 (E): 1.148 -0.108 0.499 -0.167 -0.292 0.261 RESID 62 (I): -1.647 -0.079 1.400 -0.695 0.768 -0.526 RESID 63 (D): -4.363 -0.334 0.231 0.834 0.371 -0.238 RESID 64 (T): -3.842 0.155 -2.329 -0.752 2.779 -0.292 RESID 65 (L): -5.793 -0.553 -0.126 -0.429 0.937 -0.487 RESID 66 (P): ----- -0.159 -0.628 0.093 2.747 ----- RESID 67 (Y): 0.115 0.386 -0.648 -0.810 2.106 0.346 RESID 68 (K): -3.029 0.019 0.791 0.242 0.298 -0.219 DATA CS_STAT_INFO N RMS: 2.551 ppm Count: 66 Average Difference: 0.482 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 72 Average Difference: 0.007 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 67 Average Difference: 0.129 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 67 Average Difference: -0.148 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 62 Average Difference: -0.157 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 66 Average Difference: -0.097 +/- 0.688 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 115.311 1.389 RESID 2 (T): HA 4.313 4.313 4.490 -0.177 RESID 2 (T): C 173.968 173.968 172.838 1.130 RESID 2 (T): CA 62.326 62.326 61.750 0.576 RESID 2 (T): CB 70.154 70.154 71.226 -1.072 RESID 2 (T): H 8.657 8.657 8.014 0.643 RESID 3 (K): N 125.500 125.500 126.636 -1.136 RESID 3 (K): HA 4.065 4.065 4.262 -0.197 RESID 3 (K): C 174.926 174.926 175.419 -0.493 RESID 3 (K): CA 56.839 56.839 56.596 0.243 RESID 3 (K): CB 32.777 32.777 31.745 1.032 RESID 3 (K): H 8.318 8.318 8.534 -0.216 RESID 4 (L): N 127.473 127.473 125.036 2.437 RESID 4 (L): HA 4.483 4.483 4.530 -0.047 RESID 4 (L): C 174.734 174.734 175.374 -0.640 RESID 4 (L): CA 53.259 53.259 53.359 -0.100 RESID 4 (L): CB 40.929 40.929 45.443 -4.514 RESID 4 (L): H 7.726 7.726 7.948 -0.222 RESID 5 (Y): N 123.074 123.074 124.716 -1.642 RESID 5 (Y): HA 3.623 3.623 4.387 -0.764 RESID 5 (Y): C 175.406 175.406 176.903 -1.497 RESID 5 (Y): CA 61.812 61.812 59.010 2.802 RESID 5 (Y): CB 39.110 39.110 37.029 2.080 RESID 5 (Y): H 7.816 7.816 8.751 -0.935 RESID 6 (G): N 108.614 108.614 114.953 -6.339 RESID 6 (G): C 172.585 172.585 173.848 -1.263 RESID 6 (G): CA 45.387 45.387 44.782 0.605 RESID 6 (G): H 8.915 8.915 8.557 0.358 RESID 7 (D): N 118.023 118.023 121.758 -3.735 RESID 7 (D): HA 4.984 4.984 5.106 -0.122 RESID 7 (D): C 177.806 177.806 177.078 0.728 RESID 7 (D): CA 52.192 52.192 51.757 0.435 RESID 7 (D): CB 39.150 39.150 39.971 -0.821 RESID 7 (D): H 7.976 7.976 8.064 -0.088 RESID 8 (V): N 120.293 120.293 119.186 1.107 RESID 8 (V): HA 3.983 3.983 4.143 -0.160 RESID 8 (V): C 175.717 175.717 176.852 -1.135 RESID 8 (V): CA 63.446 63.446 63.474 -0.028 RESID 8 (V): CB 31.271 31.271 31.299 -0.028 RESID 8 (V): H 8.156 8.156 7.885 0.271 RESID 9 (N): N 115.226 115.226 115.971 -0.745 RESID 9 (N): HA 4.989 4.989 4.588 0.401 RESID 9 (N): C 174.626 174.626 175.160 -0.534 RESID 9 (N): CA 50.950 50.950 52.871 -1.921 RESID 9 (N): CB 37.701 37.701 38.396 -0.695 RESID 9 (N): H 8.008 8.008 8.258 -0.250 RESID 10 (D): N 115.600 115.600 119.556 -3.956 RESID 10 (D): HA 4.436 4.436 4.552 -0.116 RESID 10 (D): C 175.125 175.125 175.464 -0.339 RESID 10 (D): CA 56.235 56.235 55.190 1.045 RESID 10 (D): CB 40.200 40.200 39.681 0.519 RESID 10 (D): H 7.374 7.374 8.084 -0.710 RESID 11 (D): N 118.402 118.402 118.035 0.367 RESID 11 (D): HA 4.817 4.817 4.799 0.018 RESID 11 (D): C 178.299 178.299 177.314 0.985 RESID 11 (D): CA 52.821 52.821 52.928 -0.107 RESID 11 (D): CB 41.114 41.114 41.465 -0.352 RESID 11 (D): H 8.801 8.801 9.044 -0.243 RESID 12 (G): N 112.353 112.353 107.985 4.368 RESID 12 (G): C 173.284 173.284 173.927 -0.643 RESID 12 (G): CA 45.624 45.624 45.294 0.330 RESID 12 (G): H 10.293 10.293 8.420 1.873 RESID 13 (K): N 118.118 118.118 119.014 -0.896 RESID 13 (K): HA 4.659 4.659 4.511 0.148 RESID 13 (K): C 175.595 175.595 174.695 0.900 RESID 13 (K): CA 53.758 53.758 55.501 -1.742 RESID 13 (K): CB 36.339 36.339 35.410 0.929 RESID 13 (K): H 7.848 7.848 8.382 -0.534 RESID 14 (V): N 126.591 126.591 126.166 0.425 RESID 14 (V): HA 4.755 4.755 4.527 0.228 RESID 14 (V): C 175.052 175.052 175.310 -0.258 RESID 14 (V): CA 62.070 62.070 61.888 0.182 RESID 14 (V): CB 31.455 31.455 31.466 -0.011 RESID 14 (V): H 9.109 9.109 8.619 0.490 RESID 15 (N): N 126.287 126.287 126.254 0.033 RESID 15 (N): HA 4.815 4.815 4.927 -0.112 RESID 15 (N): C 176.340 176.340 176.145 0.195 RESID 15 (N): CA 52.275 52.275 51.271 1.004 RESID 15 (N): CB 39.220 39.220 39.708 -0.487 RESID 15 (N): H 10.071 10.071 9.121 0.950 RESID 16 (S): N 113.168 113.168 114.318 -1.150 RESID 16 (S): HA 4.047 4.047 4.168 -0.121 RESID 16 (S): C 176.197 176.197 175.881 0.316 RESID 16 (S): CA 62.681 62.681 62.389 0.292 RESID 16 (S): CB 62.681 62.681 62.784 -0.103 RESID 16 (S): H 8.825 8.825 8.777 0.048 RESID 17 (T): N 119.391 119.391 117.477 1.914 RESID 17 (T): HA 3.983 3.983 4.031 -0.048 RESID 17 (T): C 177.149 177.149 176.638 0.511 RESID 17 (T): CA 66.791 66.791 66.438 0.353 RESID 17 (T): CB 67.757 67.757 68.079 -0.322 RESID 17 (T): H 7.946 7.946 8.304 -0.358 RESID 18 (D): N 120.318 120.318 121.125 -0.807 RESID 18 (D): HA 4.370 4.370 4.448 -0.078 RESID 18 (D): C 177.168 177.168 177.877 -0.709 RESID 18 (D): CA 58.914 58.914 57.450 1.464 RESID 18 (D): CB 42.162 42.162 40.543 1.619 RESID 18 (D): H 7.995 7.995 8.019 -0.024 RESID 19 (A): N 120.191 120.191 123.265 -3.074 RESID 19 (A): HA 4.048 4.048 4.096 -0.049 RESID 19 (A): C 179.549 179.549 179.232 0.317 RESID 19 (A): CA 55.413 55.413 55.038 0.375 RESID 19 (A): CB 17.313 17.313 18.554 -1.241 RESID 19 (A): H 7.085 7.085 7.418 -0.333 RESID 20 (V): N 120.613 120.613 119.389 1.224 RESID 20 (V): HA 3.611 3.611 3.641 -0.030 RESID 20 (V): C 178.153 178.153 177.450 0.703 RESID 20 (V): CA 66.767 66.767 65.688 1.079 RESID 20 (V): CB 31.868 31.868 31.677 0.191 RESID 20 (V): H 7.835 7.835 7.751 0.084 RESID 21 (A): N 121.767 121.767 121.853 -0.086 RESID 21 (A): HA 4.062 4.062 4.092 -0.030 RESID 21 (A): C 179.298 179.298 179.558 -0.260 RESID 21 (A): CA 55.244 55.244 55.257 -0.013 RESID 21 (A): CB 17.789 17.789 18.227 -0.438 RESID 21 (A): H 7.804 7.804 8.253 -0.449 RESID 22 (L): N 117.555 117.555 119.546 -1.991 RESID 22 (L): HA 4.146 4.146 4.046 0.100 RESID 22 (L): C 177.914 177.914 178.526 -0.612 RESID 22 (L): CA 57.693 57.693 57.558 0.135 RESID 22 (L): CB 41.515 41.515 41.758 -0.243 RESID 22 (L): H 8.619 8.619 7.718 0.900 RESID 23 (K): N 120.335 120.335 119.331 1.004 RESID 23 (K): HA 3.919 3.919 3.966 -0.047 RESID 23 (K): C 177.731 177.731 179.092 -1.361 RESID 23 (K): CA 60.337 60.337 59.789 0.548 RESID 23 (K): CB 32.098 32.098 32.194 -0.096 RESID 23 (K): H 8.230 8.230 7.787 0.443 RESID 24 (R): N 116.831 116.831 118.115 -1.284 RESID 24 (R): HA 3.959 3.959 4.014 -0.055 RESID 24 (R): C 178.616 178.616 178.400 0.216 RESID 24 (R): CA 59.957 59.957 59.226 0.731 RESID 24 (R): CB 29.563 29.563 29.823 -0.260 RESID 24 (R): H 7.927 7.927 7.602 0.325 RESID 25 (Y): N 120.960 120.960 121.476 -0.516 RESID 25 (Y): HA 4.210 4.210 4.248 -0.038 RESID 25 (Y): C 179.465 179.465 178.593 0.872 RESID 25 (Y): CA 61.845 61.845 61.908 -0.063 RESID 25 (Y): CB 39.065 39.065 38.515 0.550 RESID 25 (Y): H 8.321 8.321 7.603 0.718 RESID 26 (V): N 120.405 120.405 119.215 1.190 RESID 26 (V): HA 3.774 3.774 3.826 -0.052 RESID 26 (V): C 177.826 177.826 177.418 0.408 RESID 26 (V): CA 65.440 65.440 65.974 -0.534 RESID 26 (V): CB 31.557 31.557 31.776 -0.219 RESID 26 (V): H 8.803 8.803 8.190 0.613 RESID 27 (L): N 119.247 119.247 117.959 1.288 RESID 27 (L): HA 4.276 4.276 4.374 -0.098 RESID 27 (L): C 176.753 176.753 176.080 0.673 RESID 27 (L): CA 55.675 55.675 54.626 1.049 RESID 27 (L): CB 41.593 41.593 42.044 -0.451 RESID 27 (L): H 7.898 7.898 7.644 0.254 RESID 28 (R): N 116.082 116.082 117.115 -1.033 RESID 28 (R): HA 4.114 4.114 3.795 0.319 RESID 28 (R): C 176.521 176.521 176.069 0.452 RESID 28 (R): CA 56.154 56.154 57.012 -0.858 RESID 28 (R): CB 27.471 27.471 27.782 -0.311 RESID 28 (R): H 7.993 7.993 7.995 -0.002 RESID 29 (S): N 113.579 113.579 114.765 -1.186 RESID 29 (S): HA 4.305 4.305 4.314 -0.009 RESID 29 (S): C 175.368 175.368 175.625 -0.257 RESID 29 (S): CA 59.699 59.699 60.346 -0.647 RESID 29 (S): CB 63.908 63.908 64.010 -0.102 RESID 29 (S): H 8.094 8.094 8.418 -0.324 RESID 30 (G): N 109.920 109.920 109.452 0.468 RESID 30 (G): C 174.115 174.115 173.882 0.233 RESID 30 (G): CA 45.771 45.771 44.597 1.174 RESID 30 (G): H 8.577 8.577 8.293 0.284 RESID 31 (I): N 119.084 119.084 119.814 -0.730 RESID 31 (I): HA 4.358 4.358 4.388 -0.030 RESID 31 (I): C 174.392 174.392 175.005 -0.613 RESID 31 (I): CA 60.246 60.246 60.159 0.087 RESID 31 (I): CB 39.579 39.579 39.737 -0.158 RESID 31 (I): H 7.387 7.387 7.600 -0.213 RESID 32 (S): N 120.582 120.582 121.953 -1.371 RESID 32 (S): HA 4.845 4.845 4.856 -0.011 RESID 32 (S): C 173.891 173.891 174.121 -0.230 RESID 32 (S): CA 57.603 57.603 57.943 -0.340 RESID 32 (S): CB 63.849 63.849 63.632 0.217 RESID 32 (S): H 8.339 8.339 8.518 -0.179 RESID 33 (I): N 116.629 116.629 120.135 -3.506 RESID 33 (I): HA 4.633 4.633 4.578 0.055 RESID 33 (I): C 174.195 174.195 173.980 0.215 RESID 33 (I): CA 59.112 59.112 59.172 -0.060 RESID 33 (I): CB 42.582 42.582 40.515 2.067 RESID 33 (I): H 7.873 7.873 8.110 -0.237 RESID 34 (N): N 118.342 118.342 120.197 -1.855 RESID 34 (N): HA 4.736 4.736 4.896 -0.160 RESID 34 (N): C 176.217 176.217 175.989 0.228 RESID 34 (N): CA 52.186 52.186 52.662 -0.476 RESID 34 (N): CB 36.499 36.499 38.526 -2.027 RESID 34 (N): H 8.839 8.839 8.305 0.534 RESID 35 (T): N 116.120 116.120 116.843 -0.723 RESID 35 (T): HA 3.559 3.559 3.940 -0.381 RESID 35 (T): C 177.347 177.347 175.609 1.738 RESID 35 (T): CA 64.686 64.686 65.691 -1.005 RESID 35 (T): CB 67.758 67.758 69.100 -1.341 RESID 35 (T): H 7.939 7.939 8.231 -0.292 RESID 36 (D): N 123.528 123.528 122.458 1.070 RESID 36 (D): HA 4.420 4.420 4.406 0.014 RESID 36 (D): C 177.752 177.752 177.091 0.661 RESID 36 (D): CA 57.074 57.074 56.934 0.140 RESID 36 (D): CB 39.898 39.898 40.271 -0.373 RESID 36 (D): H 7.980 7.980 8.873 -0.893 RESID 37 (N): N 115.690 115.690 116.476 -0.786 RESID 37 (N): HA 4.266 4.266 4.583 -0.317 RESID 37 (N): C 175.589 175.589 176.752 -1.163 RESID 37 (N): CA 52.560 52.560 54.499 -1.939 RESID 37 (N): CB 37.963 37.963 38.438 -0.475 RESID 37 (N): H 7.251 7.251 8.371 -1.120 RESID 38 (A): N 119.560 119.560 123.679 -4.119 RESID 38 (A): HA 4.080 4.080 4.060 0.020 RESID 38 (A): C 173.638 173.638 178.026 -4.388 RESID 38 (A): CA 52.220 52.220 54.157 -1.937 RESID 38 (A): CB 22.871 22.871 18.724 4.147 RESID 38 (A): H 7.142 7.142 7.867 -0.725 RESID 39 (D): N 115.003 115.003 119.724 -4.721 RESID 39 (D): HA 4.940 4.940 4.722 0.218 RESID 39 (D): C 177.163 177.163 177.079 0.084 RESID 39 (D): CA 52.171 52.171 54.885 -2.714 RESID 39 (D): CB 38.946 38.946 40.001 -1.055 RESID 39 (D): H 7.096 7.096 7.780 -0.684 RESID 40 (L): N 123.245 123.245 124.873 -1.628 RESID 40 (L): HA 4.071 4.071 4.224 -0.153 RESID 40 (L): C 175.865 175.865 177.658 -1.793 RESID 40 (L): CA 56.593 56.593 56.551 0.042 RESID 40 (L): CB 41.929 41.929 42.355 -0.426 RESID 40 (L): H 8.572 8.572 7.930 0.642 RESID 41 (N): N 112.723 112.723 114.125 -1.402 RESID 41 (N): HA 4.999 4.999 4.762 0.237 RESID 41 (N): C 173.846 173.846 175.247 -1.401 RESID 41 (N): CA 51.233 51.233 52.184 -0.951 RESID 41 (N): CB 37.395 37.395 38.729 -1.334 RESID 41 (N): H 8.004 8.004 7.845 0.159 RESID 42 (E): N 115.798 115.798 116.216 -0.418 RESID 42 (E): HA 3.952 3.952 4.298 -0.346 RESID 42 (E): C 175.172 175.172 175.645 -0.473 RESID 42 (E): CA 57.351 57.351 57.720 -0.369 RESID 42 (E): CB 28.221 28.221 27.311 0.910 RESID 42 (E): H 7.642 7.642 8.470 -0.828 RESID 43 (D): N 117.453 117.453 117.015 0.438 RESID 43 (D): HA 4.839 4.839 4.526 0.313 RESID 43 (D): C 178.129 178.129 177.202 0.927 RESID 43 (D): CA 52.638 52.638 53.723 -1.085 RESID 43 (D): CB 41.214 41.214 40.888 0.326 RESID 43 (D): H 8.473 8.473 8.728 -0.255 RESID 44 (G): N 112.490 112.490 107.531 4.959 RESID 44 (G): C 173.717 173.717 173.617 0.100 RESID 44 (G): CA 45.317 45.317 44.808 0.509 RESID 44 (G): H 10.139 10.139 8.865 1.274 RESID 45 (R): N 118.154 118.154 118.336 -0.182 RESID 45 (R): HA 4.788 4.788 4.655 0.133 RESID 45 (R): C 175.602 175.602 174.268 1.334 RESID 45 (R): CA 53.832 53.832 54.546 -0.714 RESID 45 (R): CB 33.664 33.664 33.087 0.577 RESID 45 (R): H 7.994 7.994 8.506 -0.512 RESID 46 (V): N 126.392 126.392 123.180 3.212 RESID 46 (V): HA 4.790 4.790 4.469 0.321 RESID 46 (V): C 174.644 174.644 175.319 -0.675 RESID 46 (V): CA 61.729 61.729 61.977 -0.248 RESID 46 (V): CB 31.666 31.666 31.024 0.642 RESID 46 (V): H 9.115 9.115 8.475 0.640 RESID 47 (N): N 126.737 126.737 125.865 0.872 RESID 47 (N): HA 4.875 4.875 4.934 -0.059 RESID 47 (N): C 176.467 176.467 175.754 0.713 RESID 47 (N): CA 52.040 52.040 51.369 0.671 RESID 47 (N): CB 39.187 39.187 39.410 -0.223 RESID 47 (N): H 10.077 10.077 7.875 2.202 RESID 48 (S): N 113.409 113.409 114.672 -1.263 RESID 48 (S): HA 4.086 4.086 4.147 -0.061 RESID 48 (S): C 176.671 176.671 176.100 0.571 RESID 48 (S): CA 62.375 62.375 61.896 0.479 RESID 48 (S): CB 62.375 62.375 62.845 -0.470 RESID 48 (S): H 8.936 8.936 8.793 0.143 RESID 49 (T): N 121.885 121.885 118.131 3.754 RESID 49 (T): HA 4.112 4.112 3.901 0.211 RESID 49 (T): C 177.320 177.320 176.334 0.986 RESID 49 (T): CA 66.713 66.713 66.588 0.125 RESID 49 (T): CB 67.787 67.787 68.453 -0.666 RESID 49 (T): H 8.124 8.124 7.614 0.510 RESID 50 (D): N 120.401 120.401 122.077 -1.676 RESID 50 (D): HA 4.370 4.370 4.353 0.017 RESID 50 (D): C 177.033 177.033 178.169 -1.136 RESID 50 (D): CA 58.820 58.820 57.187 1.633 RESID 50 (D): CB 41.708 41.708 40.170 1.538 RESID 50 (D): H 7.560 7.560 7.694 -0.134 RESID 51 (L): N 118.174 118.174 120.716 -2.542 RESID 51 (L): HA 4.188 4.188 4.036 0.152 RESID 51 (L): C 177.441 177.441 178.554 -1.113 RESID 51 (L): CA 58.137 58.137 58.203 -0.066 RESID 51 (L): CB 41.847 41.847 41.806 0.041 RESID 51 (L): H 7.134 7.134 7.561 -0.427 RESID 52 (G): N 105.596 105.596 106.251 -0.655 RESID 52 (G): C 176.764 176.764 175.885 0.879 RESID 52 (G): CA 47.642 47.642 47.005 0.637 RESID 52 (G): H 8.034 8.034 7.728 0.306 RESID 53 (I): N 122.043 122.043 122.621 -0.578 RESID 53 (I): HA 3.449 3.449 3.811 -0.362 RESID 53 (I): C 177.112 177.112 177.494 -0.382 RESID 53 (I): CA 65.388 65.388 64.532 0.856 RESID 53 (I): CB 38.258 38.258 37.937 0.321 RESID 53 (I): H 7.611 7.611 7.451 0.160 RESID 54 (L): N 120.787 120.787 121.233 -0.446 RESID 54 (L): HA 3.941 3.941 4.074 -0.133 RESID 54 (L): C 175.340 175.340 178.568 -3.228 RESID 54 (L): CA 58.195 58.195 57.944 0.251 RESID 54 (L): CB 41.221 41.221 41.009 0.212 RESID 54 (L): H 8.323 8.323 8.535 -0.212 RESID 55 (K): N 116.833 116.833 119.358 -2.525 RESID 55 (K): HA 3.884 3.884 4.056 -0.172 RESID 55 (K): C 179.067 179.067 178.954 0.113 RESID 55 (K): CA 60.651 60.651 59.642 1.009 RESID 55 (K): CB 32.009 32.009 32.440 -0.431 RESID 55 (K): H 8.356 8.356 7.570 0.786 RESID 56 (R): N 117.092 117.092 119.612 -2.520 RESID 56 (R): HA 3.916 3.916 4.300 -0.384 RESID 56 (R): C 178.223 178.223 178.827 -0.604 RESID 56 (R): CA 60.351 60.351 59.467 0.884 RESID 56 (R): CB 30.780 30.780 30.187 0.593 RESID 56 (R): H 7.543 7.543 7.756 -0.213 RESID 57 (Y): N 122.187 122.187 121.411 0.776 RESID 57 (Y): HA 4.392 4.392 4.524 -0.132 RESID 57 (Y): C 180.009 180.009 178.559 1.450 RESID 57 (Y): CA 61.579 61.579 60.628 0.951 RESID 57 (Y): CB 38.836 38.836 38.467 0.369 RESID 57 (Y): H 8.592 8.592 8.212 0.380 RESID 58 (I): N 122.825 122.825 117.950 4.875 RESID 58 (I): HA 3.680 3.680 3.666 0.014 RESID 58 (I): C 178.186 178.186 177.107 1.079 RESID 58 (I): CA 64.768 64.768 64.123 0.645 RESID 58 (I): CB 37.720 37.720 38.104 -0.384 RESID 58 (I): H 8.779 8.779 7.600 1.179 RESID 59 (L): N 118.552 118.552 118.060 0.492 RESID 59 (L): HA 4.223 4.223 4.318 -0.095 RESID 59 (L): C 175.937 175.937 175.919 0.018 RESID 59 (L): CA 55.512 55.512 54.500 1.012 RESID 59 (L): CB 42.426 42.426 41.682 0.744 RESID 59 (L): H 7.539 7.539 7.535 0.004 RESID 60 (K): N 113.650 113.650 115.661 -2.011 RESID 60 (K): HA 3.995 3.995 3.867 0.128 RESID 60 (K): C 176.535 176.535 176.217 0.318 RESID 60 (K): CA 57.291 57.291 57.722 -0.431 RESID 60 (K): CB 28.271 28.271 29.318 -1.047 RESID 60 (K): H 7.815 7.815 7.555 0.260 RESID 61 (E): N 117.535 117.535 116.794 0.741 RESID 61 (E): HA 4.144 4.144 4.289 -0.145 RESID 61 (E): C 176.992 176.992 176.525 0.467 RESID 61 (E): CA 57.689 57.689 57.883 -0.194 RESID 61 (E): CB 30.692 30.692 30.997 -0.305 RESID 61 (E): H 8.438 8.438 8.216 0.222 RESID 62 (I): N 112.102 112.102 116.079 -3.977 RESID 62 (I): HA 4.383 4.383 4.561 -0.178 RESID 62 (I): C 175.425 175.425 174.728 0.697 RESID 62 (I): CA 59.926 59.926 60.085 -0.159 RESID 62 (I): CB 41.748 41.748 39.611 2.137 RESID 62 (I): H 6.867 6.867 7.370 -0.503 RESID 63 (D): N 119.719 119.719 123.076 -3.357 RESID 63 (D): HA 4.674 4.674 4.909 -0.235 RESID 63 (D): C 176.202 176.202 175.899 0.303 RESID 63 (D): CA 54.818 54.818 53.003 1.815 RESID 63 (D): CB 42.217 42.217 41.048 1.169 RESID 63 (D): H 8.561 8.561 8.847 -0.286 RESID 64 (T): N 113.289 113.289 116.885 -3.596 RESID 64 (T): HA 4.712 4.712 4.568 0.144 RESID 64 (T): C 170.854 170.854 173.143 -2.289 RESID 64 (T): CA 61.269 61.269 62.020 -0.751 RESID 64 (T): CB 71.993 71.993 69.057 2.936 RESID 64 (T): H 7.410 7.410 7.740 -0.330 RESID 65 (L): N 121.012 121.012 126.864 -5.852 RESID 65 (L): HA 4.229 4.229 4.666 -0.437 RESID 65 (L): C 174.763 174.763 175.038 -0.275 RESID 65 (L): CA 51.635 51.635 51.664 -0.030 RESID 65 (L): CB 44.520 44.520 43.989 0.531 RESID 65 (L): H 7.877 7.877 8.408 -0.531 RESID 66 (P): HA 3.992 3.992 4.030 -0.038 RESID 66 (P): C 174.419 174.419 175.034 -0.615 RESID 66 (P): CA 62.310 62.310 61.968 0.342 RESID 66 (P): CB 35.226 35.226 32.414 2.812 RESID 67 (Y): N 122.616 122.616 121.604 1.012 RESID 67 (Y): HA 4.656 4.656 4.242 0.414 RESID 67 (Y): C 174.446 174.446 175.043 -0.597 RESID 67 (Y): CA 58.011 58.011 58.697 -0.686 RESID 67 (Y): CB 41.081 41.081 38.237 2.844 RESID 67 (Y): H 8.662 8.662 7.987 0.675 RESID 68 (K): N 126.223 126.223 129.020 -2.797 RESID 68 (K): HA 4.268 4.268 4.312 -0.044 RESID 68 (K): C 174.748 174.748 174.701 0.047 RESID 68 (K): CA 55.603 55.603 55.192 0.411 RESID 68 (K): CB 32.770 32.770 31.878 0.892 RESID 68 (K): H 8.112 8.112 8.156 -0.044 N HA C CA CB H RESID 3 (K): -1.136 -0.197 -0.493 0.243 1.032 -0.216 RESID 4 (L): 2.437 -0.047 -0.640 -0.100 -4.514 -0.222 RESID 5 (Y): -1.642 -0.764 -1.497 2.802 2.080 -0.935 RESID 6 (G): -6.339 ----- -1.263 0.605 ----- 0.358 RESID 7 (D): -3.735 -0.122 0.728 0.435 -0.821 -0.088 RESID 8 (V): 1.107 -0.160 -1.135 -0.028 -0.028 0.271 RESID 9 (N): -0.745 0.401 -0.534 -1.921 -0.695 -0.250 RESID 10 (D): -3.956 -0.116 -0.339 1.045 0.519 -0.710 RESID 11 (D): 0.367 0.018 0.985 -0.107 -0.352 -0.243 RESID 12 (G): 4.368 ----- -0.643 0.330 ----- 1.873 RESID 13 (K): -0.896 0.148 0.900 -1.742 0.929 -0.534 RESID 14 (V): 0.425 0.228 -0.258 0.182 -0.011 0.490 RESID 15 (N): 0.033 -0.112 0.195 1.004 -0.487 0.950 RESID 16 (S): -1.150 -0.121 0.316 0.292 -0.103 0.048 RESID 17 (T): 1.914 -0.048 0.511 0.353 -0.322 -0.358 RESID 18 (D): -0.807 -0.078 -0.709 1.464 1.619 -0.024 RESID 19 (A): -3.074 -0.049 0.317 0.375 -1.241 -0.333 RESID 20 (V): 1.224 -0.030 0.703 1.079 0.191 0.084 RESID 21 (A): -0.086 -0.030 -0.260 -0.013 -0.438 -0.449 RESID 22 (L): -1.991 0.100 -0.612 0.135 -0.243 0.900 RESID 23 (K): 1.004 -0.047 -1.361 0.548 -0.096 0.443 RESID 24 (R): -1.284 -0.055 0.216 0.731 -0.260 0.325 RESID 25 (Y): -0.516 -0.038 0.872 -0.063 0.550 0.718 RESID 26 (V): 1.190 -0.052 0.408 -0.534 -0.219 0.613 RESID 27 (L): 1.288 -0.098 0.673 1.049 -0.451 0.254 RESID 28 (R): -1.033 0.319 0.452 -0.858 -0.311 -0.002 RESID 29 (S): -1.186 -0.009 -0.257 -0.647 -0.102 -0.324 RESID 30 (G): 0.468 ----- 0.233 1.174 ----- 0.284 RESID 31 (I): -0.730 -0.030 -0.613 0.087 -0.158 -0.213 RESID 32 (S): -1.371 -0.011 -0.230 -0.340 0.217 -0.179 RESID 33 (I): -3.506 0.055 0.215 -0.060 2.067 -0.237 RESID 34 (N): -1.855 -0.160 0.228 -0.476 -2.027 0.534 RESID 35 (T): -0.723 -0.381 1.738 -1.005 -1.341 -0.292 RESID 36 (D): 1.070 0.014 0.661 0.140 -0.373 -0.893 RESID 37 (N): -0.786 -0.317 -1.163 -1.939 -0.475 -1.120 RESID 38 (A): -4.119 0.020 -4.388 -1.937 4.147 -0.725 RESID 39 (D): -4.721 0.218 0.084 -2.714 -1.055 -0.684 RESID 40 (L): -1.628 -0.153 -1.793 0.042 -0.426 0.642 RESID 41 (N): -1.402 0.237 -1.401 -0.951 -1.334 0.159 RESID 42 (E): -0.418 -0.346 -0.473 -0.369 0.910 -0.828 RESID 43 (D): 0.438 0.313 0.927 -1.085 0.326 -0.255 RESID 44 (G): 4.959 ----- 0.100 0.509 ----- 1.274 RESID 45 (R): -0.182 0.133 1.334 -0.714 0.577 -0.512 RESID 46 (V): 3.212 0.321 -0.675 -0.248 0.642 0.640 RESID 47 (N): 0.872 -0.059 0.713 0.671 -0.223 2.202 RESID 48 (S): -1.263 -0.061 0.571 0.479 -0.470 0.143 RESID 49 (T): 3.754 0.211 0.986 0.125 -0.666 0.510 RESID 50 (D): -1.676 0.017 -1.136 1.633 1.538 -0.134 RESID 51 (L): -2.542 0.152 -1.113 -0.066 0.041 -0.427 RESID 52 (G): -0.655 ----- 0.879 0.637 ----- 0.306 RESID 53 (I): -0.578 -0.362 -0.382 0.856 0.321 0.160 RESID 54 (L): -0.446 -0.133 -3.228 0.251 0.212 -0.212 RESID 55 (K): -2.525 -0.172 0.113 1.009 -0.431 0.786 RESID 56 (R): -2.520 -0.384 -0.604 0.884 0.593 -0.213 RESID 57 (Y): 0.776 -0.132 1.450 0.951 0.369 0.380 RESID 58 (I): 4.875 0.014 1.079 0.645 -0.384 1.179 RESID 59 (L): 0.492 -0.095 0.018 1.012 0.744 0.004 RESID 60 (K): -2.011 0.128 0.318 -0.431 -1.047 0.260 RESID 61 (E): 0.741 -0.145 0.467 -0.194 -0.305 0.222 RESID 62 (I): -3.977 -0.178 0.697 -0.159 2.137 -0.503 RESID 63 (D): -3.357 -0.235 0.303 1.815 1.169 -0.286 RESID 64 (T): -3.596 0.144 -2.289 -0.751 2.936 -0.330 RESID 65 (L): -5.852 -0.437 -0.275 -0.030 0.531 -0.531 RESID 66 (P): ----- -0.038 -0.615 0.342 2.812 ----- RESID 67 (Y): 1.012 0.414 -0.597 -0.686 2.844 0.675 RESID 68 (K): -2.797 -0.044 0.047 0.411 0.892 -0.044 DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 66 Average Difference: 0.688 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 72 Average Difference: 0.009 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 67 Average Difference: 0.140 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 67 Average Difference: -0.101 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.300 ppm Count: 62 Average Difference: -0.169 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 66 Average Difference: -0.076 +/- 0.626 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 116.700 116.700 116.476 0.224 RESID 2 (T): HA 4.313 4.313 4.342 -0.029 RESID 2 (T): C 173.968 173.968 174.953 -0.985 RESID 2 (T): CA 62.326 62.326 61.596 0.730 RESID 2 (T): CB 70.154 70.154 69.881 0.273 RESID 2 (T): H 8.657 8.657 8.294 0.363 RESID 3 (K): N 125.500 125.500 124.110 1.390 RESID 3 (K): HA 4.065 4.065 4.364 -0.299 RESID 3 (K): C 174.926 174.926 175.471 -0.545 RESID 3 (K): CA 56.839 56.839 55.857 0.982 RESID 3 (K): CB 32.777 32.777 31.586 1.191 RESID 3 (K): H 8.318 8.318 8.308 0.010 RESID 4 (L): N 127.473 127.473 125.333 2.140 RESID 4 (L): HA 4.483 4.483 4.405 0.078 RESID 4 (L): C 174.734 174.734 175.417 -0.683 RESID 4 (L): CA 53.259 53.259 53.675 -0.416 RESID 4 (L): CB 40.929 40.929 44.401 -3.472 RESID 4 (L): H 7.726 7.726 7.735 -0.009 RESID 5 (Y): N 123.074 123.074 125.335 -2.261 RESID 5 (Y): HA 3.623 3.623 4.458 -0.835 RESID 5 (Y): C 175.406 175.406 176.763 -1.357 RESID 5 (Y): CA 61.812 61.812 59.132 2.680 RESID 5 (Y): CB 39.110 39.110 36.589 2.521 RESID 5 (Y): H 7.816 7.816 8.681 -0.865 RESID 6 (G): N 108.614 108.614 114.606 -5.992 RESID 6 (G): C 172.585 172.585 174.048 -1.463 RESID 6 (G): CA 45.387 45.387 44.736 0.651 RESID 6 (G): H 8.915 8.915 8.808 0.107 RESID 7 (D): N 118.023 118.023 124.458 -6.435 RESID 7 (D): HA 4.984 4.984 4.784 0.200 RESID 7 (D): C 177.806 177.806 177.569 0.237 RESID 7 (D): CA 52.192 52.192 53.309 -1.117 RESID 7 (D): CB 39.150 39.150 39.601 -0.451 RESID 7 (D): H 7.976 7.976 8.124 -0.148 RESID 8 (V): N 120.293 120.293 119.515 0.778 RESID 8 (V): HA 3.983 3.983 4.142 -0.159 RESID 8 (V): C 175.717 175.717 176.919 -1.202 RESID 8 (V): CA 63.446 63.446 63.569 -0.124 RESID 8 (V): CB 31.271 31.271 31.309 -0.038 RESID 8 (V): H 8.156 8.156 8.465 -0.309 RESID 9 (N): N 115.226 115.226 115.724 -0.498 RESID 9 (N): HA 4.989 4.989 4.603 0.386 RESID 9 (N): C 174.626 174.626 175.222 -0.596 RESID 9 (N): CA 50.950 50.950 52.674 -1.724 RESID 9 (N): CB 37.701 37.701 38.378 -0.677 RESID 9 (N): H 8.008 8.008 8.317 -0.309 RESID 10 (D): N 115.600 115.600 118.574 -2.974 RESID 10 (D): HA 4.436 4.436 4.573 -0.137 RESID 10 (D): C 175.125 175.125 175.523 -0.398 RESID 10 (D): CA 56.235 56.235 55.202 1.033 RESID 10 (D): CB 40.200 40.200 39.508 0.692 RESID 10 (D): H 7.374 7.374 8.076 -0.702 RESID 11 (D): N 118.402 118.402 117.438 0.964 RESID 11 (D): HA 4.817 4.817 4.710 0.107 RESID 11 (D): C 178.299 178.299 177.434 0.865 RESID 11 (D): CA 52.821 52.821 53.803 -0.982 RESID 11 (D): CB 41.114 41.114 41.649 -0.535 RESID 11 (D): H 8.801 8.801 9.110 -0.309 RESID 12 (G): N 112.353 112.353 108.409 3.944 RESID 12 (G): C 173.284 173.284 173.551 -0.267 RESID 12 (G): CA 45.624 45.624 44.883 0.741 RESID 12 (G): H 10.293 10.293 8.554 1.739 RESID 13 (K): N 118.118 118.118 120.980 -2.862 RESID 13 (K): HA 4.659 4.659 4.681 -0.022 RESID 13 (K): C 175.595 175.595 175.021 0.574 RESID 13 (K): CA 53.758 53.758 54.711 -0.953 RESID 13 (K): CB 36.339 36.339 35.449 0.890 RESID 13 (K): H 7.848 7.848 8.780 -0.932 RESID 14 (V): N 126.591 126.591 124.703 1.888 RESID 14 (V): HA 4.755 4.755 4.141 0.614 RESID 14 (V): C 175.052 175.052 175.163 -0.111 RESID 14 (V): CA 62.070 62.070 61.817 0.253 RESID 14 (V): CB 31.455 31.455 30.477 0.978 RESID 14 (V): H 9.109 9.109 8.439 0.670 RESID 15 (N): N 126.287 126.287 125.904 0.383 RESID 15 (N): HA 4.815 4.815 4.948 -0.133 RESID 15 (N): C 176.340 176.340 176.460 -0.120 RESID 15 (N): CA 52.275 52.275 51.535 0.740 RESID 15 (N): CB 39.220 39.220 41.721 -2.501 RESID 15 (N): H 10.071 10.071 8.582 1.489 RESID 16 (S): N 113.168 113.168 116.088 -2.920 RESID 16 (S): HA 4.047 4.047 4.208 -0.161 RESID 16 (S): C 176.197 176.197 175.676 0.521 RESID 16 (S): CA 62.681 62.681 61.891 0.791 RESID 16 (S): CB 62.681 62.681 62.903 -0.222 RESID 16 (S): H 8.825 8.825 8.806 0.019 RESID 17 (T): N 119.391 119.391 115.408 3.983 RESID 17 (T): HA 3.983 3.983 4.052 -0.069 RESID 17 (T): C 177.149 177.149 176.444 0.705 RESID 17 (T): CA 66.791 66.791 65.555 1.236 RESID 17 (T): CB 67.757 67.757 68.435 -0.678 RESID 17 (T): H 7.946 7.946 8.185 -0.239 RESID 18 (D): N 120.318 120.318 121.103 -0.785 RESID 18 (D): HA 4.370 4.370 4.427 -0.057 RESID 18 (D): C 177.168 177.168 177.708 -0.540 RESID 18 (D): CA 58.914 58.914 57.737 1.177 RESID 18 (D): CB 42.162 42.162 40.508 1.653 RESID 18 (D): H 7.995 7.995 7.869 0.126 RESID 19 (A): N 120.191 120.191 122.437 -2.246 RESID 19 (A): HA 4.048 4.048 4.179 -0.131 RESID 19 (A): C 179.549 179.549 179.378 0.171 RESID 19 (A): CA 55.413 55.413 54.976 0.437 RESID 19 (A): CB 17.313 17.313 18.530 -1.217 RESID 19 (A): H 7.085 7.085 7.476 -0.391 RESID 20 (V): N 120.613 120.613 119.009 1.604 RESID 20 (V): HA 3.611 3.611 3.694 -0.083 RESID 20 (V): C 178.153 178.153 177.355 0.798 RESID 20 (V): CA 66.767 66.767 64.946 1.821 RESID 20 (V): CB 31.868 31.868 31.545 0.323 RESID 20 (V): H 7.835 7.835 7.506 0.329 RESID 21 (A): N 121.767 121.767 121.389 0.378 RESID 21 (A): HA 4.062 4.062 4.160 -0.098 RESID 21 (A): C 179.298 179.298 179.499 -0.201 RESID 21 (A): CA 55.244 55.244 55.024 0.220 RESID 21 (A): CB 17.789 17.789 18.274 -0.485 RESID 21 (A): H 7.804 7.804 7.799 0.005 RESID 22 (L): N 117.555 117.555 120.389 -2.834 RESID 22 (L): HA 4.146 4.146 4.093 0.053 RESID 22 (L): C 177.914 177.914 178.254 -0.340 RESID 22 (L): CA 57.693 57.693 57.717 -0.024 RESID 22 (L): CB 41.515 41.515 41.734 -0.219 RESID 22 (L): H 8.619 8.619 7.639 0.980 RESID 23 (K): N 120.335 120.335 119.234 1.101 RESID 23 (K): HA 3.919 3.919 3.937 -0.018 RESID 23 (K): C 177.731 177.731 179.256 -1.525 RESID 23 (K): CA 60.337 60.337 59.704 0.633 RESID 23 (K): CB 32.098 32.098 32.234 -0.136 RESID 23 (K): H 8.230 8.230 7.791 0.439 RESID 24 (R): N 116.831 116.831 118.063 -1.232 RESID 24 (R): HA 3.959 3.959 4.088 -0.129 RESID 24 (R): C 178.616 178.616 178.312 0.304 RESID 24 (R): CA 59.957 59.957 59.594 0.363 RESID 24 (R): CB 29.563 29.563 30.222 -0.659 RESID 24 (R): H 7.927 7.927 7.639 0.288 RESID 25 (Y): N 120.960 120.960 120.999 -0.039 RESID 25 (Y): HA 4.210 4.210 4.299 -0.089 RESID 25 (Y): C 179.465 179.465 178.242 1.223 RESID 25 (Y): CA 61.845 61.845 61.024 0.821 RESID 25 (Y): CB 39.065 39.065 38.075 0.990 RESID 25 (Y): H 8.321 8.321 7.476 0.845 RESID 26 (V): N 120.405 120.405 117.917 2.488 RESID 26 (V): HA 3.774 3.774 3.656 0.118 RESID 26 (V): C 177.826 177.826 176.514 1.312 RESID 26 (V): CA 65.440 65.440 65.749 -0.309 RESID 26 (V): CB 31.557 31.557 31.734 -0.177 RESID 26 (V): H 8.803 8.803 8.196 0.607 RESID 27 (L): N 119.247 119.247 117.152 2.095 RESID 27 (L): HA 4.276 4.276 4.368 -0.092 RESID 27 (L): C 176.753 176.753 176.056 0.697 RESID 27 (L): CA 55.675 55.675 54.181 1.494 RESID 27 (L): CB 41.593 41.593 41.843 -0.250 RESID 27 (L): H 7.898 7.898 7.313 0.585 RESID 28 (R): N 116.082 116.082 117.879 -1.797 RESID 28 (R): HA 4.114 4.114 3.834 0.280 RESID 28 (R): C 176.521 176.521 176.321 0.200 RESID 28 (R): CA 56.154 56.154 57.169 -1.015 RESID 28 (R): CB 27.471 27.471 27.159 0.312 RESID 28 (R): H 7.993 7.993 7.579 0.414 RESID 29 (S): N 113.579 113.579 115.756 -2.177 RESID 29 (S): HA 4.305 4.305 4.307 -0.002 RESID 29 (S): C 175.368 175.368 175.577 -0.209 RESID 29 (S): CA 59.699 59.699 60.410 -0.711 RESID 29 (S): CB 63.908 63.908 63.924 -0.016 RESID 29 (S): H 8.094 8.094 8.479 -0.385 RESID 30 (G): N 109.920 109.920 109.116 0.804 RESID 30 (G): C 174.115 174.115 173.576 0.539 RESID 30 (G): CA 45.771 45.771 44.831 0.940 RESID 30 (G): H 8.577 8.577 8.545 0.032 RESID 31 (I): N 119.084 119.084 119.719 -0.635 RESID 31 (I): HA 4.358 4.358 4.367 -0.009 RESID 31 (I): C 174.392 174.392 174.737 -0.345 RESID 31 (I): CA 60.246 60.246 59.995 0.251 RESID 31 (I): CB 39.579 39.579 39.345 0.234 RESID 31 (I): H 7.387 7.387 7.868 -0.481 RESID 32 (S): N 120.582 120.582 125.199 -4.617 RESID 32 (S): HA 4.845 4.845 4.503 0.342 RESID 32 (S): C 173.891 173.891 174.024 -0.133 RESID 32 (S): CA 57.603 57.603 58.946 -1.343 RESID 32 (S): CB 63.849 63.849 63.298 0.551 RESID 32 (S): H 8.339 8.339 8.626 -0.287 RESID 33 (I): N 116.629 116.629 120.214 -3.585 RESID 33 (I): HA 4.633 4.633 4.400 0.233 RESID 33 (I): C 174.195 174.195 174.204 -0.009 RESID 33 (I): CA 59.112 59.112 58.742 0.370 RESID 33 (I): CB 42.582 42.582 40.767 1.815 RESID 33 (I): H 7.873 7.873 7.532 0.341 RESID 34 (N): N 118.342 118.342 119.508 -1.166 RESID 34 (N): HA 4.736 4.736 4.780 -0.044 RESID 34 (N): C 176.217 176.217 175.929 0.288 RESID 34 (N): CA 52.186 52.186 52.853 -0.667 RESID 34 (N): CB 36.499 36.499 39.503 -3.004 RESID 34 (N): H 8.839 8.839 8.577 0.262 RESID 35 (T): N 116.120 116.120 118.506 -2.386 RESID 35 (T): HA 3.559 3.559 4.137 -0.578 RESID 35 (T): C 177.347 177.347 176.007 1.340 RESID 35 (T): CA 64.686 64.686 65.123 -0.437 RESID 35 (T): CB 67.758 67.758 68.754 -0.996 RESID 35 (T): H 7.939 7.939 8.376 -0.437 RESID 36 (D): N 123.528 123.528 121.866 1.662 RESID 36 (D): HA 4.420 4.420 4.326 0.094 RESID 36 (D): C 177.752 177.752 177.140 0.612 RESID 36 (D): CA 57.074 57.074 58.026 -0.952 RESID 36 (D): CB 39.898 39.898 40.774 -0.876 RESID 36 (D): H 7.980 7.980 8.743 -0.763 RESID 37 (N): N 115.690 115.690 116.435 -0.745 RESID 37 (N): HA 4.266 4.266 4.566 -0.300 RESID 37 (N): C 175.589 175.589 177.372 -1.783 RESID 37 (N): CA 52.560 52.560 54.712 -2.151 RESID 37 (N): CB 37.963 37.963 37.905 0.058 RESID 37 (N): H 7.251 7.251 8.319 -1.068 RESID 38 (A): N 119.560 119.560 123.456 -3.896 RESID 38 (A): HA 4.080 4.080 4.095 -0.015 RESID 38 (A): C 173.638 173.638 178.042 -4.404 RESID 38 (A): CA 52.220 52.220 54.091 -1.871 RESID 38 (A): CB 22.871 22.871 18.770 4.101 RESID 38 (A): H 7.142 7.142 7.670 -0.528 RESID 39 (D): N 115.003 115.003 119.104 -4.101 RESID 39 (D): HA 4.940 4.940 4.638 0.302 RESID 39 (D): C 177.163 177.163 177.094 0.069 RESID 39 (D): CA 52.171 52.171 54.878 -2.707 RESID 39 (D): CB 38.946 38.946 40.176 -1.230 RESID 39 (D): H 7.096 7.096 7.782 -0.686 RESID 40 (L): N 123.245 123.245 125.393 -2.148 RESID 40 (L): HA 4.071 4.071 4.248 -0.177 RESID 40 (L): C 175.865 175.865 177.269 -1.404 RESID 40 (L): CA 56.593 56.593 55.949 0.644 RESID 40 (L): CB 41.929 41.929 42.270 -0.341 RESID 40 (L): H 8.572 8.572 8.604 -0.032 RESID 41 (N): N 112.723 112.723 113.834 -1.111 RESID 41 (N): HA 4.999 4.999 5.029 -0.030 RESID 41 (N): C 173.846 173.846 174.949 -1.103 RESID 41 (N): CA 51.233 51.233 52.071 -0.838 RESID 41 (N): CB 37.395 37.395 39.148 -1.753 RESID 41 (N): H 8.004 8.004 7.876 0.128 RESID 42 (E): N 115.798 115.798 115.264 0.534 RESID 42 (E): HA 3.952 3.952 4.227 -0.275 RESID 42 (E): C 175.172 175.172 175.733 -0.561 RESID 42 (E): CA 57.351 57.351 57.646 -0.295 RESID 42 (E): CB 28.221 28.221 26.882 1.339 RESID 42 (E): H 7.642 7.642 8.235 -0.593 RESID 43 (D): N 117.453 117.453 117.075 0.378 RESID 43 (D): HA 4.839 4.839 4.530 0.309 RESID 43 (D): C 178.129 178.129 177.150 0.979 RESID 43 (D): CA 52.638 52.638 53.807 -1.169 RESID 43 (D): CB 41.214 41.214 40.850 0.364 RESID 43 (D): H 8.473 8.473 9.044 -0.571 RESID 44 (G): N 112.490 112.490 107.379 5.111 RESID 44 (G): C 173.717 173.717 173.782 -0.065 RESID 44 (G): CA 45.317 45.317 45.078 0.239 RESID 44 (G): H 10.139 10.139 8.985 1.154 RESID 45 (R): N 118.154 118.154 117.306 0.848 RESID 45 (R): HA 4.788 4.788 4.616 0.172 RESID 45 (R): C 175.602 175.602 174.029 1.573 RESID 45 (R): CA 53.832 53.832 54.394 -0.562 RESID 45 (R): CB 33.664 33.664 32.574 1.090 RESID 45 (R): H 7.994 7.994 9.149 -1.155 RESID 46 (V): N 126.392 126.392 121.649 4.743 RESID 46 (V): HA 4.790 4.790 4.701 0.089 RESID 46 (V): C 174.644 174.644 175.036 -0.392 RESID 46 (V): CA 61.729 61.729 61.371 0.358 RESID 46 (V): CB 31.666 31.666 31.893 -0.227 RESID 46 (V): H 9.115 9.115 8.672 0.443 RESID 47 (N): N 126.737 126.737 125.929 0.808 RESID 47 (N): HA 4.875 4.875 5.050 -0.175 RESID 47 (N): C 176.467 176.467 175.737 0.730 RESID 47 (N): CA 52.040 52.040 51.858 0.182 RESID 47 (N): CB 39.187 39.187 40.275 -1.088 RESID 47 (N): H 10.077 10.077 8.141 1.936 RESID 48 (S): N 113.409 113.409 115.473 -2.064 RESID 48 (S): HA 4.086 4.086 4.196 -0.110 RESID 48 (S): C 176.671 176.671 176.039 0.632 RESID 48 (S): CA 62.375 62.375 61.193 1.182 RESID 48 (S): CB 62.375 62.375 63.151 -0.776 RESID 48 (S): H 8.936 8.936 8.721 0.215 RESID 49 (T): N 121.885 121.885 117.534 4.351 RESID 49 (T): HA 4.112 4.112 3.990 0.122 RESID 49 (T): C 177.320 177.320 176.570 0.750 RESID 49 (T): CA 66.713 66.713 66.242 0.471 RESID 49 (T): CB 67.787 67.787 67.986 -0.199 RESID 49 (T): H 8.124 8.124 8.218 -0.094 RESID 50 (D): N 120.401 120.401 121.986 -1.585 RESID 50 (D): HA 4.370 4.370 4.322 0.048 RESID 50 (D): C 177.033 177.033 178.141 -1.108 RESID 50 (D): CA 58.820 58.820 57.715 1.105 RESID 50 (D): CB 41.708 41.708 40.459 1.249 RESID 50 (D): H 7.560 7.560 7.649 -0.089 RESID 51 (L): N 118.174 118.174 119.690 -1.516 RESID 51 (L): HA 4.188 4.188 4.074 0.114 RESID 51 (L): C 177.441 177.441 178.501 -1.060 RESID 51 (L): CA 58.137 58.137 58.122 0.015 RESID 51 (L): CB 41.847 41.847 41.823 0.024 RESID 51 (L): H 7.134 7.134 7.669 -0.535 RESID 52 (G): N 105.596 105.596 106.481 -0.885 RESID 52 (G): C 176.764 176.764 175.855 0.909 RESID 52 (G): CA 47.642 47.642 46.732 0.910 RESID 52 (G): H 8.034 8.034 7.532 0.502 RESID 53 (I): N 122.043 122.043 123.099 -1.056 RESID 53 (I): HA 3.449 3.449 3.555 -0.106 RESID 53 (I): C 177.112 177.112 177.723 -0.611 RESID 53 (I): CA 65.388 65.388 64.940 0.448 RESID 53 (I): CB 38.258 38.258 37.848 0.410 RESID 53 (I): H 7.611 7.611 7.755 -0.144 RESID 54 (L): N 120.787 120.787 120.000 0.787 RESID 54 (L): HA 3.941 3.941 3.962 -0.021 RESID 54 (L): C 175.340 175.340 178.638 -3.298 RESID 54 (L): CA 58.195 58.195 58.558 -0.363 RESID 54 (L): CB 41.221 41.221 41.848 -0.627 RESID 54 (L): H 8.323 8.323 8.507 -0.184 RESID 55 (K): N 116.833 116.833 119.353 -2.520 RESID 55 (K): HA 3.884 3.884 3.970 -0.086 RESID 55 (K): C 179.067 179.067 179.296 -0.229 RESID 55 (K): CA 60.651 60.651 59.815 0.836 RESID 55 (K): CB 32.009 32.009 32.180 -0.171 RESID 55 (K): H 8.356 8.356 7.558 0.798 RESID 56 (R): N 117.092 117.092 118.707 -1.615 RESID 56 (R): HA 3.916 3.916 4.334 -0.418 RESID 56 (R): C 178.223 178.223 178.717 -0.494 RESID 56 (R): CA 60.351 60.351 59.275 1.076 RESID 56 (R): CB 30.780 30.780 30.168 0.612 RESID 56 (R): H 7.543 7.543 7.762 -0.219 RESID 57 (Y): N 122.187 122.187 121.776 0.411 RESID 57 (Y): HA 4.392 4.392 4.724 -0.332 RESID 57 (Y): C 180.009 180.009 178.678 1.331 RESID 57 (Y): CA 61.579 61.579 61.032 0.547 RESID 57 (Y): CB 38.836 38.836 38.666 0.170 RESID 57 (Y): H 8.592 8.592 7.663 0.929 RESID 58 (I): N 122.825 122.825 117.749 5.076 RESID 58 (I): HA 3.680 3.680 3.844 -0.164 RESID 58 (I): C 178.186 178.186 176.597 1.589 RESID 58 (I): CA 64.768 64.768 63.652 1.116 RESID 58 (I): CB 37.720 37.720 38.236 -0.516 RESID 58 (I): H 8.779 8.779 7.829 0.950 RESID 59 (L): N 118.552 118.552 118.164 0.388 RESID 59 (L): HA 4.223 4.223 4.380 -0.157 RESID 59 (L): C 175.937 175.937 176.037 -0.100 RESID 59 (L): CA 55.512 55.512 53.950 1.562 RESID 59 (L): CB 42.426 42.426 41.365 1.061 RESID 59 (L): H 7.539 7.539 7.693 -0.154 RESID 60 (K): N 113.650 113.650 117.739 -4.089 RESID 60 (K): HA 3.995 3.995 3.827 0.168 RESID 60 (K): C 176.535 176.535 176.256 0.279 RESID 60 (K): CA 57.291 57.291 57.467 -0.176 RESID 60 (K): CB 28.271 28.271 30.389 -2.118 RESID 60 (K): H 7.815 7.815 7.633 0.182 RESID 61 (E): N 117.535 117.535 115.960 1.575 RESID 61 (E): HA 4.144 4.144 4.310 -0.166 RESID 61 (E): C 176.992 176.992 176.469 0.523 RESID 61 (E): CA 57.689 57.689 57.823 -0.134 RESID 61 (E): CB 30.692 30.692 31.225 -0.533 RESID 61 (E): H 8.438 8.438 8.376 0.062 RESID 62 (I): N 112.102 112.102 114.393 -2.291 RESID 62 (I): HA 4.383 4.383 4.544 -0.161 RESID 62 (I): C 175.425 175.425 174.281 1.144 RESID 62 (I): CA 59.926 59.926 60.296 -0.370 RESID 62 (I): CB 41.748 41.748 40.818 0.930 RESID 62 (I): H 6.867 6.867 7.558 -0.691 RESID 63 (D): N 119.719 119.719 124.456 -4.737 RESID 63 (D): HA 4.674 4.674 4.882 -0.208 RESID 63 (D): C 176.202 176.202 176.495 -0.293 RESID 63 (D): CA 54.818 54.818 54.555 0.263 RESID 63 (D): CB 42.217 42.217 42.089 0.128 RESID 63 (D): H 8.561 8.561 8.821 -0.260 RESID 64 (T): N 113.289 113.289 117.947 -4.658 RESID 64 (T): HA 4.712 4.712 4.334 0.378 RESID 64 (T): C 170.854 170.854 173.288 -2.434 RESID 64 (T): CA 61.269 61.269 63.046 -1.777 RESID 64 (T): CB 71.993 71.993 68.857 3.136 RESID 64 (T): H 7.410 7.410 7.852 -0.442 RESID 65 (L): N 121.012 121.012 127.568 -6.556 RESID 65 (L): HA 4.229 4.229 4.629 -0.400 RESID 65 (L): C 174.763 174.763 174.841 -0.078 RESID 65 (L): CA 51.635 51.635 51.544 0.091 RESID 65 (L): CB 44.520 44.520 44.404 0.117 RESID 65 (L): H 7.877 7.877 8.327 -0.450 RESID 66 (P): HA 3.992 3.992 4.134 -0.142 RESID 66 (P): C 174.419 174.419 175.345 -0.926 RESID 66 (P): CA 62.310 62.310 61.761 0.549 RESID 66 (P): CB 35.226 35.226 32.200 3.026 RESID 67 (Y): N 122.616 122.616 121.934 0.682 RESID 67 (Y): HA 4.656 4.656 4.273 0.383 RESID 67 (Y): C 174.446 174.446 175.598 -1.152 RESID 67 (Y): CA 58.011 58.011 58.338 -0.327 RESID 67 (Y): CB 41.081 41.081 38.559 2.522 RESID 67 (Y): H 8.662 8.662 8.336 0.326 RESID 68 (K): N 126.223 126.223 128.504 -2.281 RESID 68 (K): HA 4.268 4.268 4.105 0.163 RESID 68 (K): C 174.748 174.748 175.488 -0.740 RESID 68 (K): CA 55.603 55.603 55.252 0.352 RESID 68 (K): CB 32.770 32.770 30.457 2.312 RESID 68 (K): H 8.112 8.112 8.235 -0.123 N HA C CA CB H RESID 3 (K): 1.390 -0.299 -0.545 0.982 1.191 0.010 RESID 4 (L): 2.140 0.078 -0.683 -0.416 -3.472 -0.009 RESID 5 (Y): -2.261 -0.835 -1.357 2.680 2.521 -0.865 RESID 6 (G): -5.992 ----- -1.463 0.651 ----- 0.107 RESID 7 (D): -6.435 0.200 0.237 -1.117 -0.451 -0.148 RESID 8 (V): 0.778 -0.159 -1.202 -0.124 -0.038 -0.309 RESID 9 (N): -0.498 0.386 -0.596 -1.724 -0.677 -0.309 RESID 10 (D): -2.974 -0.137 -0.398 1.033 0.692 -0.702 RESID 11 (D): 0.964 0.107 0.865 -0.982 -0.535 -0.309 RESID 12 (G): 3.944 ----- -0.267 0.741 ----- 1.739 RESID 13 (K): -2.862 -0.022 0.574 -0.953 0.890 -0.932 RESID 14 (V): 1.888 0.614 -0.111 0.253 0.978 0.670 RESID 15 (N): 0.383 -0.133 -0.120 0.740 -2.501 1.489 RESID 16 (S): -2.920 -0.161 0.521 0.791 -0.222 0.019 RESID 17 (T): 3.983 -0.069 0.705 1.236 -0.678 -0.239 RESID 18 (D): -0.785 -0.057 -0.540 1.177 1.653 0.126 RESID 19 (A): -2.246 -0.131 0.171 0.437 -1.217 -0.391 RESID 20 (V): 1.604 -0.083 0.798 1.821 0.323 0.329 RESID 21 (A): 0.378 -0.098 -0.201 0.220 -0.485 0.005 RESID 22 (L): -2.834 0.053 -0.340 -0.024 -0.219 0.980 RESID 23 (K): 1.101 -0.018 -1.525 0.633 -0.136 0.439 RESID 24 (R): -1.232 -0.129 0.304 0.363 -0.659 0.288 RESID 25 (Y): -0.039 -0.089 1.223 0.821 0.990 0.845 RESID 26 (V): 2.488 0.118 1.312 -0.309 -0.177 0.607 RESID 27 (L): 2.095 -0.092 0.697 1.494 -0.250 0.585 RESID 28 (R): -1.797 0.280 0.200 -1.015 0.312 0.414 RESID 29 (S): -2.177 -0.002 -0.209 -0.711 -0.016 -0.385 RESID 30 (G): 0.804 ----- 0.539 0.940 ----- 0.032 RESID 31 (I): -0.635 -0.009 -0.345 0.251 0.234 -0.481 RESID 32 (S): -4.617 0.342 -0.133 -1.343 0.551 -0.287 RESID 33 (I): -3.585 0.233 -0.009 0.370 1.815 0.341 RESID 34 (N): -1.166 -0.044 0.288 -0.667 -3.004 0.262 RESID 35 (T): -2.386 -0.578 1.340 -0.437 -0.996 -0.437 RESID 36 (D): 1.662 0.094 0.612 -0.952 -0.876 -0.763 RESID 37 (N): -0.745 -0.300 -1.783 -2.151 0.058 -1.068 RESID 38 (A): -3.896 -0.015 -4.404 -1.871 4.101 -0.528 RESID 39 (D): -4.101 0.302 0.069 -2.707 -1.230 -0.686 RESID 40 (L): -2.148 -0.177 -1.404 0.644 -0.341 -0.032 RESID 41 (N): -1.111 -0.030 -1.103 -0.838 -1.753 0.128 RESID 42 (E): 0.534 -0.275 -0.561 -0.295 1.339 -0.593 RESID 43 (D): 0.378 0.309 0.979 -1.169 0.364 -0.571 RESID 44 (G): 5.111 ----- -0.065 0.239 ----- 1.154 RESID 45 (R): 0.848 0.172 1.573 -0.562 1.090 -1.155 RESID 46 (V): 4.743 0.089 -0.392 0.358 -0.227 0.443 RESID 47 (N): 0.808 -0.175 0.730 0.182 -1.088 1.936 RESID 48 (S): -2.064 -0.110 0.632 1.182 -0.776 0.215 RESID 49 (T): 4.351 0.122 0.750 0.471 -0.199 -0.094 RESID 50 (D): -1.585 0.048 -1.108 1.105 1.249 -0.089 RESID 51 (L): -1.516 0.114 -1.060 0.015 0.024 -0.535 RESID 52 (G): -0.885 ----- 0.909 0.910 ----- 0.502 RESID 53 (I): -1.056 -0.106 -0.611 0.448 0.410 -0.144 RESID 54 (L): 0.787 -0.021 -3.298 -0.363 -0.627 -0.184 RESID 55 (K): -2.520 -0.086 -0.229 0.836 -0.171 0.798 RESID 56 (R): -1.615 -0.418 -0.494 1.076 0.612 -0.219 RESID 57 (Y): 0.411 -0.332 1.331 0.547 0.170 0.929 RESID 58 (I): 5.076 -0.164 1.589 1.116 -0.516 0.950 RESID 59 (L): 0.388 -0.157 -0.100 1.562 1.061 -0.154 RESID 60 (K): -4.089 0.168 0.279 -0.176 -2.118 0.182 RESID 61 (E): 1.575 -0.166 0.523 -0.134 -0.533 0.062 RESID 62 (I): -2.291 -0.161 1.144 -0.370 0.930 -0.691 RESID 63 (D): -4.737 -0.208 -0.293 0.263 0.128 -0.260 RESID 64 (T): -4.658 0.378 -2.434 -1.777 3.136 -0.442 RESID 65 (L): -6.556 -0.400 -0.078 0.091 0.117 -0.450 RESID 66 (P): ----- -0.142 -0.926 0.549 3.026 ----- RESID 67 (Y): 0.682 0.383 -1.152 -0.327 2.522 0.326 RESID 68 (K): -2.281 0.163 -0.740 0.352 2.312 -0.123 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 66 Average Difference: 0.663 +/- 2.708 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 72 Average Difference: 0.001 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 67 Average Difference: 0.185 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 67 Average Difference: -0.101 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 62 Average Difference: -0.143 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 66 Average Difference: -0.041 +/- 0.634 ppm