For BMRB entry 25924: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.440 -0.207 RESID 6 (P): C 174.849 174.849 178.151 -3.302 RESID 6 (P): CA 62.494 62.494 62.436 0.058 RESID 6 (P): CB 30.061 30.061 32.453 -2.392 RESID 7 (I): N 118.341 118.341 122.886 -4.545 RESID 7 (I): HA 3.556 3.556 3.747 -0.191 RESID 7 (I): C 177.294 177.294 177.283 0.011 RESID 7 (I): CA 62.546 62.546 63.231 -0.685 RESID 7 (I): CB 34.984 34.984 37.721 -2.737 RESID 7 (I): H 7.420 7.420 8.742 -1.322 RESID 8 (S): N 118.043 118.043 114.302 3.741 RESID 8 (S): HA 4.140 4.140 3.912 0.228 RESID 8 (S): C 174.216 174.216 175.839 -1.623 RESID 8 (S): CA 58.686 58.686 60.831 -2.145 RESID 8 (S): CB 59.913 59.913 62.523 -2.610 RESID 8 (S): H 7.867 7.867 8.114 -0.247 RESID 9 (Q): N 121.528 121.528 121.943 -0.415 RESID 9 (Q): HA 3.894 3.894 4.009 -0.115 RESID 9 (Q): C 175.750 175.750 178.058 -2.308 RESID 9 (Q): CA 56.418 56.418 58.648 -2.230 RESID 9 (Q): CB 26.763 26.763 28.655 -1.892 RESID 9 (Q): H 8.384 8.384 7.547 0.837 RESID 10 (L): N 120.026 120.026 119.886 0.140 RESID 10 (L): HA 3.903 3.903 4.066 -0.163 RESID 10 (L): C 174.336 174.336 179.169 -4.833 RESID 10 (L): CA 55.816 55.816 57.443 -1.627 RESID 10 (L): CB 38.168 38.168 41.667 -3.499 RESID 10 (L): H 8.357 8.357 7.489 0.868 RESID 11 (Q): N 116.550 116.550 116.871 -0.321 RESID 11 (Q): HA 3.591 3.591 3.854 -0.263 RESID 11 (Q): C 175.196 175.196 178.318 -3.122 RESID 11 (Q): CA 57.729 57.729 58.185 -0.456 RESID 11 (Q): CB 20.954 20.954 27.571 -6.617 RESID 11 (Q): H 7.445 7.445 8.184 -0.739 RESID 12 (Q): N 116.948 116.948 119.947 -2.999 RESID 12 (Q): HA 3.940 3.940 4.012 -0.072 RESID 12 (Q): C 176.463 176.463 178.289 -1.826 RESID 12 (Q): CA 56.111 56.111 58.919 -2.808 RESID 12 (Q): CB 25.406 25.406 28.428 -3.022 RESID 12 (Q): H 8.159 8.159 7.763 0.396 RESID 13 (C): N 119.104 119.104 117.328 1.776 RESID 13 (C): HA 4.246 4.246 4.091 0.155 RESID 13 (C): C 174.884 174.884 176.812 -1.928 RESID 13 (C): CA 55.688 55.688 63.316 -7.628 RESID 13 (C): CB 36.819 36.819 27.325 9.494 RESID 13 (C): H 8.255 8.255 7.870 0.385 RESID 14 (C): N 119.738 119.738 119.283 0.455 RESID 14 (C): HA 3.872 3.872 4.048 -0.176 RESID 14 (C): C 174.825 174.825 176.599 -1.774 RESID 14 (C): CA 59.649 59.649 62.622 -2.973 RESID 14 (C): CB 30.799 30.799 27.013 3.786 RESID 14 (C): H 8.472 8.472 7.619 0.853 RESID 15 (L): N 120.206 120.206 119.787 0.419 RESID 15 (L): HA 4.164 4.164 3.758 0.406 RESID 15 (L): C 176.334 176.334 178.299 -1.965 RESID 15 (L): CA 55.008 55.008 58.215 -3.207 RESID 15 (L): CB 39.276 39.276 41.620 -2.344 RESID 15 (L): H 7.875 7.875 8.004 -0.129 RESID 16 (T): N 111.015 111.015 109.760 1.255 RESID 16 (T): HA 4.188 4.188 4.162 0.026 RESID 16 (T): C 172.543 172.543 175.077 -2.534 RESID 16 (T): CA 61.556 61.556 63.979 -2.423 RESID 16 (T): CB 67.074 67.074 69.635 -2.561 RESID 16 (T): H 7.636 7.636 7.399 0.237 RESID 17 (L): N 121.097 121.097 121.235 -0.138 RESID 17 (L): HA 4.366 4.366 3.876 0.490 RESID 17 (L): C 174.215 174.215 175.095 -0.880 RESID 17 (L): CA 52.269 52.269 55.523 -3.254 RESID 17 (L): CB 39.018 39.018 40.715 -1.697 RESID 17 (L): H 7.364 7.364 7.766 -0.402 RESID 18 (R): N 120.709 120.709 123.944 -3.235 RESID 18 (R): HA 4.371 4.371 4.285 0.086 RESID 18 (R): C 173.362 173.362 175.692 -2.330 RESID 18 (R): CA 53.709 53.709 56.660 -2.950 RESID 18 (R): CB 28.038 28.038 29.927 -1.889 RESID 18 (R): H 7.555 7.555 8.415 -0.860 RESID 19 (T): N 118.668 118.668 120.253 -1.585 RESID 19 (T): HA 4.387 4.387 4.499 -0.112 RESID 19 (T): C 171.580 171.580 173.831 -2.251 RESID 19 (T): CA 58.936 58.936 61.637 -2.701 RESID 19 (T): CB 67.672 67.672 71.237 -3.565 RESID 19 (T): H 8.540 8.540 8.138 0.402 RESID 20 (E): N 124.039 124.039 125.877 -1.838 RESID 20 (E): HA 4.075 4.075 4.192 -0.117 RESID 20 (E): C 174.446 174.446 177.529 -3.083 RESID 20 (E): CA 54.949 54.949 57.818 -2.869 RESID 20 (E): CB 26.872 26.872 29.538 -2.666 RESID 20 (E): H 8.586 8.586 8.752 -0.166 RESID 21 (G): N 111.169 111.169 111.291 -0.122 RESID 21 (G): C 171.105 171.105 174.143 -3.038 RESID 21 (G): CA 42.662 42.662 44.830 -2.168 RESID 21 (G): H 8.552 8.552 8.705 -0.153 RESID 22 (K): N 119.376 119.376 122.573 -3.197 RESID 22 (K): HA 4.453 4.453 4.448 0.005 RESID 22 (K): C 173.525 173.525 176.246 -2.721 RESID 22 (K): CA 52.416 52.416 55.864 -3.448 RESID 22 (K): CB 31.336 31.336 33.638 -2.302 RESID 22 (K): H 7.798 7.798 7.689 0.109 RESID 23 (E): N 122.631 122.631 124.463 -1.832 RESID 23 (E): C 172.069 172.069 175.204 -3.135 RESID 23 (E): CA 51.739 51.739 54.572 -2.833 RESID 23 (E): CB 26.486 26.486 29.005 -2.519 RESID 24 (P): HA 4.402 4.402 4.463 -0.061 RESID 24 (P): C 173.547 173.547 175.916 -2.369 RESID 24 (P): CA 60.521 60.521 63.305 -2.784 RESID 24 (P): CB 29.522 29.522 32.321 -2.799 RESID 25 (D): N 121.674 121.674 120.046 1.628 RESID 25 (D): HA 4.657 4.657 4.755 -0.098 RESID 25 (D): C 171.891 171.891 174.937 -3.046 RESID 25 (D): CA 53.718 53.718 53.655 0.063 RESID 25 (D): CB 40.677 40.677 43.644 -2.966 RESID 25 (D): H 8.232 8.232 8.496 -0.264 RESID 26 (I): N 116.402 116.402 122.761 -6.359 RESID 26 (I): C 171.291 171.291 173.830 -2.539 RESID 26 (I): CA 55.315 55.315 58.368 -3.053 RESID 26 (I): CB 37.365 37.365 40.372 -3.007 RESID 26 (I): H 8.108 8.108 8.251 -0.143 RESID 27 (P): HA 4.723 4.723 4.687 0.036 RESID 27 (P): C 172.234 172.234 175.276 -3.042 RESID 27 (P): CA 60.676 60.676 62.353 -1.677 RESID 27 (P): CB 29.510 29.510 32.379 -2.869 RESID 28 (L): N 124.504 124.504 121.934 2.570 RESID 28 (L): HA 4.712 4.712 4.540 0.172 RESID 28 (L): C 172.463 172.463 175.125 -2.662 RESID 28 (L): CA 50.999 50.999 53.999 -3.000 RESID 28 (L): CB 42.433 42.433 45.238 -2.805 RESID 28 (L): H 8.477 8.477 7.655 0.822 RESID 29 (Y): N 123.137 123.137 122.695 0.442 RESID 29 (Y): HA 5.285 5.285 4.770 0.515 RESID 29 (Y): C 173.614 173.614 174.464 -0.850 RESID 29 (Y): CA 54.959 54.959 56.538 -1.579 RESID 29 (Y): CB 37.328 37.328 39.135 -1.807 RESID 29 (Y): H 8.907 8.907 7.973 0.934 RESID 30 (K): N 122.426 122.426 124.689 -2.263 RESID 30 (K): C 172.500 172.500 175.432 -2.932 RESID 30 (K): CA 52.399 52.399 54.952 -2.553 RESID 30 (K): CB 34.086 34.086 36.163 -2.078 RESID 30 (K): H 9.344 9.344 8.588 0.756 RESID 31 (T): HA 4.510 4.510 4.240 0.270 RESID 31 (T): CA 60.787 60.787 63.286 -2.499 RESID 32 (L): N 129.198 129.198 127.723 1.475 RESID 32 (L): HA 4.440 4.440 4.438 0.002 RESID 32 (L): C 174.368 174.368 176.793 -2.425 RESID 32 (L): CA 52.683 52.683 56.317 -3.634 RESID 32 (L): CB 40.207 40.207 43.316 -3.109 RESID 32 (L): H 9.019 9.019 9.198 -0.179 RESID 33 (Q): N 115.992 115.992 113.636 2.356 RESID 33 (Q): C 171.615 171.615 173.729 -2.114 RESID 33 (Q): CA 53.264 53.264 55.224 -1.960 RESID 33 (Q): CB 28.844 28.844 31.910 -3.066 RESID 33 (Q): H 7.689 7.689 7.907 -0.218 RESID 34 (T): N 119.608 119.608 114.834 4.774 RESID 34 (T): HA 4.489 4.489 5.243 -0.754 RESID 34 (T): C 170.622 170.622 173.903 -3.281 RESID 34 (T): CA 59.144 59.144 59.687 -0.543 RESID 34 (T): CB 67.805 67.805 70.491 -2.686 RESID 34 (T): H 8.345 8.345 8.355 -0.010 RESID 35 (V): N 120.795 120.795 116.304 4.491 RESID 35 (V): HA 4.492 4.492 4.470 0.022 RESID 35 (V): C 172.242 172.242 175.343 -3.101 RESID 35 (V): CA 57.697 57.697 59.785 -2.088 RESID 35 (V): CB 32.804 32.804 34.606 -1.802 RESID 35 (V): H 8.134 8.134 8.252 -0.118 RESID 36 (G): N 110.608 110.608 107.515 3.093 RESID 36 (G): C 169.453 169.453 173.611 -4.158 RESID 36 (G): CA 41.094 41.094 45.387 -4.293 RESID 36 (G): H 8.229 8.229 8.710 -0.481 RESID 39 (H): HA 4.631 4.631 4.668 -0.037 RESID 39 (H): C 172.140 172.140 174.364 -2.224 RESID 39 (H): CA 53.584 53.584 55.516 -1.932 RESID 39 (H): CB 27.736 27.736 30.881 -3.145 RESID 40 (A): N 128.155 128.155 124.810 3.345 RESID 40 (A): HA 4.422 4.422 4.483 -0.061 RESID 40 (A): C 171.693 171.693 177.006 -5.313 RESID 40 (A): CA 48.979 48.979 51.931 -2.952 RESID 40 (A): CB 15.335 15.335 19.651 -4.316 RESID 40 (A): H 7.582 7.582 8.400 -0.818 RESID 41 (R): N 122.997 122.997 122.580 0.417 RESID 41 (R): HA 4.467 4.467 4.231 0.236 RESID 41 (R): C 174.236 174.236 176.075 -1.839 RESID 41 (R): CA 52.715 52.715 55.926 -3.211 RESID 41 (R): CB 29.506 29.506 30.980 -1.474 RESID 41 (R): H 8.090 8.090 8.596 -0.506 RESID 42 (T): N 116.202 116.202 113.425 2.777 RESID 42 (T): HA 4.448 4.448 4.944 -0.496 RESID 42 (T): C 171.192 171.192 173.406 -2.214 RESID 42 (T): CA 59.750 59.750 60.087 -0.337 RESID 42 (T): CB 67.917 67.917 71.558 -3.641 RESID 42 (T): H 8.572 8.572 8.080 0.492 RESID 43 (Y): N 127.687 127.687 121.974 5.713 RESID 43 (Y): HA 4.719 4.719 4.777 -0.058 RESID 43 (Y): C 172.160 172.160 175.097 -2.937 RESID 43 (Y): CA 54.921 54.921 57.063 -2.142 RESID 43 (Y): CB 38.220 38.220 41.451 -3.231 RESID 43 (Y): H 9.255 9.255 9.411 -0.156 RESID 44 (T): N 117.178 117.178 120.161 -2.983 RESID 44 (T): HA 5.162 5.162 4.805 0.357 RESID 44 (T): C 171.330 171.330 172.758 -1.428 RESID 44 (T): CA 59.299 59.299 61.830 -2.531 RESID 44 (T): CB 67.619 67.619 70.460 -2.841 RESID 44 (T): H 8.699 8.699 8.961 -0.262 RESID 45 (V): N 128.199 128.199 126.658 1.541 RESID 45 (V): HA 4.177 4.177 4.632 -0.455 RESID 45 (V): C 169.635 169.635 172.742 -3.107 RESID 45 (V): CA 57.558 57.558 59.358 -1.800 RESID 45 (V): CB 32.829 32.829 35.288 -2.459 RESID 45 (V): H 9.331 9.331 8.353 0.978 RESID 46 (A): N 126.929 126.929 129.067 -2.138 RESID 46 (A): HA 5.260 5.260 5.048 0.212 RESID 46 (A): C 171.973 171.973 175.883 -3.910 RESID 46 (A): CA 46.865 46.865 50.890 -4.025 RESID 46 (A): CB 21.198 21.198 21.765 -0.567 RESID 46 (A): H 8.961 8.961 8.522 0.439 RESID 47 (V): N 118.914 118.914 124.948 -6.034 RESID 47 (V): HA 4.961 4.961 4.242 0.719 RESID 47 (V): C 170.285 170.285 174.947 -4.662 RESID 47 (V): CA 55.384 55.384 61.925 -6.541 RESID 47 (V): CB 32.098 32.098 32.955 -0.857 RESID 47 (V): H 8.248 8.248 9.058 -0.810 RESID 48 (Y): N 126.815 126.815 124.691 2.124 RESID 48 (Y): HA 5.217 5.217 5.206 0.011 RESID 48 (Y): C 172.504 172.504 174.312 -1.808 RESID 48 (Y): CA 53.610 53.610 54.969 -1.359 RESID 48 (Y): CB 40.339 40.339 40.786 -0.447 RESID 48 (Y): H 9.274 9.274 7.865 1.409 RESID 49 (F): N 119.234 119.234 123.829 -4.595 RESID 49 (F): HA 4.766 4.766 4.849 -0.083 RESID 49 (F): C 172.390 172.390 175.263 -2.873 RESID 49 (F): CA 54.128 54.128 57.416 -3.288 RESID 49 (F): CB 40.240 40.240 42.978 -2.738 RESID 49 (F): H 9.024 9.024 9.166 -0.142 RESID 50 (K): N 128.064 128.064 127.369 0.695 RESID 50 (K): HA 3.502 3.502 3.608 -0.106 RESID 50 (K): C 173.659 173.659 175.994 -2.335 RESID 50 (K): CA 54.906 54.906 57.222 -2.316 RESID 50 (K): CB 26.726 26.726 31.072 -4.346 RESID 50 (K): H 9.035 9.035 8.664 0.371 RESID 51 (G): N 104.286 104.286 102.940 1.346 RESID 51 (G): C 170.970 170.970 174.110 -3.140 RESID 51 (G): CA 42.553 42.553 44.937 -2.384 RESID 51 (G): H 8.893 8.893 8.555 0.338 RESID 52 (E): N 121.087 121.087 120.330 0.757 RESID 52 (E): HA 4.617 4.617 4.758 -0.141 RESID 52 (E): C 172.477 172.477 175.623 -3.146 RESID 52 (E): CA 51.709 51.709 54.528 -2.819 RESID 52 (E): CB 29.248 29.248 32.797 -3.549 RESID 52 (E): H 7.710 7.710 8.237 -0.527 RESID 53 (R): N 126.720 126.720 123.279 3.441 RESID 53 (R): C 173.977 173.977 176.089 -2.112 RESID 53 (R): CA 54.250 54.250 57.086 -2.836 RESID 53 (R): CB 27.373 27.373 30.135 -2.762 RESID 53 (R): H 8.919 8.919 8.956 -0.037 RESID 54 (I): N 122.215 122.215 122.749 -0.534 RESID 54 (I): HA 4.549 4.549 4.375 0.174 RESID 54 (I): C 172.161 172.161 173.829 -1.668 RESID 54 (I): CA 58.807 58.807 60.798 -1.991 RESID 54 (I): CB 37.207 37.207 40.045 -2.838 RESID 54 (I): H 8.920 8.920 8.765 0.155 RESID 55 (G): N 107.034 107.034 104.056 2.978 RESID 55 (G): C 169.649 169.649 171.323 -1.674 RESID 55 (G): CA 42.712 42.712 45.151 -2.439 RESID 55 (G): H 7.233 7.233 7.606 -0.373 RESID 56 (C): N 121.361 121.361 120.879 0.482 RESID 56 (C): HA 5.264 5.264 5.309 -0.045 RESID 56 (C): C 169.550 169.550 173.718 -4.168 RESID 56 (C): CA 53.638 53.638 57.798 -4.160 RESID 56 (C): CB 40.291 40.291 30.605 9.686 RESID 56 (C): H 9.739 9.739 8.077 1.662 RESID 57 (G): N 113.662 113.662 112.766 0.896 RESID 57 (G): C 168.036 168.036 171.397 -3.361 RESID 57 (G): CA 41.978 41.978 44.511 -2.534 RESID 57 (G): H 9.408 9.408 8.521 0.887 RESID 58 (K): N 117.565 117.565 120.187 -2.622 RESID 58 (K): HA 5.981 5.981 5.454 0.527 RESID 58 (K): C 174.185 174.185 175.290 -1.105 RESID 58 (K): CA 51.418 51.418 54.690 -3.272 RESID 58 (K): CB 34.533 34.533 35.916 -1.383 RESID 58 (K): H 8.427 8.427 8.357 0.070 RESID 59 (G): N 106.060 106.060 109.381 -3.321 RESID 59 (G): C 168.361 168.361 171.995 -3.634 RESID 59 (G): CA 43.281 43.281 45.195 -1.914 RESID 59 (G): H 8.534 8.534 8.223 0.311 RESID 60 (P): HA 5.242 5.242 4.861 0.381 RESID 60 (P): C 172.019 172.019 175.995 -3.976 RESID 60 (P): CA 61.161 61.161 63.367 -2.206 RESID 60 (P): CB 29.185 29.185 32.432 -3.247 RESID 61 (S): N 110.749 110.749 110.351 0.398 RESID 61 (S): C 170.857 170.857 174.751 -3.894 RESID 61 (S): CA 53.387 53.387 56.640 -3.253 RESID 61 (S): CB 63.795 63.795 66.333 -2.538 RESID 61 (S): H 7.289 7.289 7.377 -0.088 RESID 62 (K): HA 3.155 3.155 3.981 -0.826 RESID 62 (K): C 175.308 175.308 178.017 -2.709 RESID 62 (K): CA 57.915 57.915 59.902 -1.987 RESID 62 (K): CB 28.989 28.989 32.043 -3.054 RESID 63 (K): N 118.188 118.188 118.417 -0.229 RESID 63 (K): HA 3.709 3.709 3.952 -0.243 RESID 63 (K): C 175.856 175.856 179.256 -3.400 RESID 63 (K): CA 57.097 57.097 59.809 -2.712 RESID 63 (K): CB 29.746 29.746 32.120 -2.374 RESID 63 (K): H 8.246 8.246 8.298 -0.052 RESID 64 (Q): N 116.733 116.733 118.578 -1.845 RESID 64 (Q): HA 3.927 3.927 4.087 -0.160 RESID 64 (Q): C 176.277 176.277 178.441 -2.164 RESID 64 (Q): CA 56.240 56.240 58.530 -2.290 RESID 64 (Q): CB 26.506 26.506 28.800 -2.294 RESID 64 (Q): H 7.701 7.701 7.628 0.073 RESID 65 (A): N 123.381 123.381 122.853 0.528 RESID 65 (A): HA 3.726 3.726 4.054 -0.328 RESID 65 (A): C 175.750 175.750 179.127 -3.377 RESID 65 (A): CA 53.009 53.009 55.254 -2.245 RESID 65 (A): CB 16.089 16.089 18.423 -2.334 RESID 65 (A): H 7.933 7.933 8.402 -0.469 RESID 66 (K): N 118.715 118.715 119.223 -0.508 RESID 66 (K): HA 3.626 3.626 3.962 -0.336 RESID 66 (K): C 175.275 175.275 178.426 -3.151 RESID 66 (K): CA 57.658 57.658 59.129 -1.471 RESID 66 (K): CB 30.268 30.268 32.106 -1.838 RESID 66 (K): H 8.353 8.353 8.449 -0.096 RESID 67 (M): N 117.211 117.211 120.174 -2.963 RESID 67 (M): HA 3.821 3.821 4.151 -0.330 RESID 67 (M): C 175.660 175.660 178.324 -2.664 RESID 67 (M): CA 56.845 56.845 58.084 -1.239 RESID 67 (M): CB 29.950 29.950 31.908 -1.958 RESID 67 (M): H 8.011 8.011 7.771 0.240 RESID 68 (G): N 105.985 105.985 106.290 -0.305 RESID 68 (G): C 173.545 173.545 175.451 -1.906 RESID 68 (G): CA 44.643 44.643 46.861 -2.218 RESID 68 (G): H 8.094 8.094 8.008 0.086 RESID 69 (A): N 127.579 127.579 124.925 2.654 RESID 69 (A): HA 3.841 3.841 4.070 -0.229 RESID 69 (A): C 175.840 175.840 179.070 -3.230 RESID 69 (A): CA 52.512 52.512 54.985 -2.473 RESID 69 (A): CB 15.069 15.069 18.416 -3.347 RESID 69 (A): H 8.437 8.437 7.950 0.486 RESID 70 (A): N 119.968 119.968 121.233 -1.265 RESID 70 (A): HA 4.003 4.003 3.907 0.096 RESID 70 (A): C 176.847 176.847 179.137 -2.290 RESID 70 (A): CA 52.759 52.759 54.884 -2.125 RESID 70 (A): CB 15.297 15.297 18.312 -3.015 RESID 70 (A): H 8.219 8.219 8.218 0.001 RESID 71 (M): N 115.754 115.754 118.062 -2.308 RESID 71 (M): HA 4.010 4.010 4.033 -0.023 RESID 71 (M): C 175.596 175.596 177.547 -1.951 RESID 71 (M): CA 56.613 56.613 58.871 -2.258 RESID 71 (M): CB 30.407 30.407 32.582 -2.175 RESID 71 (M): H 8.294 8.294 7.981 0.313 RESID 72 (D): N 120.287 120.287 120.270 0.017 RESID 72 (D): HA 4.389 4.389 4.365 0.024 RESID 72 (D): C 175.052 175.052 178.117 -3.065 RESID 72 (D): CA 54.995 54.995 57.123 -2.128 RESID 72 (D): CB 40.461 40.461 40.750 -0.289 RESID 72 (D): H 8.045 8.045 8.199 -0.154 RESID 73 (A): N 119.640 119.640 122.589 -2.949 RESID 73 (A): HA 4.188 4.188 4.254 -0.066 RESID 73 (A): C 177.251 177.251 179.687 -2.436 RESID 73 (A): CA 52.041 52.041 54.840 -2.799 RESID 73 (A): CB 16.473 16.473 18.602 -2.129 RESID 73 (A): H 8.028 8.028 7.563 0.465 RESID 74 (L): N 117.010 117.010 119.563 -2.553 RESID 74 (L): HA 3.992 3.992 3.870 0.122 RESID 74 (L): C 176.643 176.643 179.009 -2.366 RESID 74 (L): CA 55.519 55.519 57.916 -2.397 RESID 74 (L): CB 39.698 39.698 42.085 -2.387 RESID 74 (L): H 8.397 8.397 7.688 0.709 RESID 75 (E): N 117.709 117.709 118.595 -0.886 RESID 75 (E): HA 4.109 4.109 4.066 0.043 RESID 75 (E): C 175.976 175.976 178.660 -2.684 RESID 75 (E): CA 55.916 55.916 58.973 -3.057 RESID 75 (E): CB 27.425 27.425 29.681 -2.256 RESID 75 (E): H 7.812 7.812 8.172 -0.360 RESID 76 (K): N 117.440 117.440 116.173 1.267 RESID 76 (K): HA 4.140 4.140 4.240 -0.100 RESID 76 (K): C 174.882 174.882 176.305 -1.423 RESID 76 (K): CA 55.187 55.187 56.743 -1.556 RESID 76 (K): CB 31.270 31.270 33.269 -1.999 RESID 76 (K): H 7.892 7.892 7.569 0.323 RESID 77 (Y): N 120.225 120.225 118.215 2.010 RESID 77 (Y): HA 4.044 4.044 4.147 -0.103 RESID 77 (Y): C 172.041 172.041 174.021 -1.980 RESID 77 (Y): CA 56.878 56.878 58.842 -1.964 RESID 77 (Y): CB 35.852 35.852 37.831 -1.980 RESID 77 (Y): H 8.149 8.149 7.567 0.582 RESID 78 (N): N 121.088 121.088 123.679 -2.591 RESID 78 (N): HA 4.537 4.537 4.622 -0.085 RESID 78 (N): C 171.116 171.116 174.839 -3.723 RESID 78 (N): CA 49.866 49.866 52.725 -2.859 RESID 78 (N): CB 35.302 35.302 38.836 -3.534 RESID 78 (N): H 7.436 7.436 7.838 -0.402 RESID 79 (F): N 122.211 122.211 118.989 3.222 RESID 79 (F): C 171.220 171.220 173.654 -2.434 RESID 79 (F): CA 54.195 54.195 57.176 -2.981 RESID 79 (F): CB 35.969 35.969 38.116 -2.147 RESID 79 (F): H 7.901 7.901 8.540 -0.639 RESID 80 (P): HA 4.367 4.367 4.479 -0.112 RESID 80 (P): C 173.721 173.721 175.487 -1.766 RESID 80 (P): CA 60.634 60.634 63.544 -2.910 RESID 80 (P): CB 29.356 29.356 32.376 -3.020 RESID 81 (Q): N 120.432 120.432 121.881 -1.449 RESID 81 (Q): HA 4.232 4.232 4.329 -0.097 RESID 81 (Q): C 172.475 172.475 174.364 -1.889 RESID 81 (Q): CA 53.216 53.216 55.434 -2.219 RESID 81 (Q): CB 26.823 26.823 30.158 -3.335 RESID 81 (Q): H 8.347 8.347 8.137 0.210 N HA C CA CB H RESID 7 (I): -4.545 -0.191 0.011 -0.685 -2.737 -1.322 RESID 8 (S): 3.741 0.228 -1.623 -2.145 -2.610 -0.247 RESID 9 (Q): -0.415 -0.115 -2.308 -2.230 -1.892 0.837 RESID 10 (L): 0.140 -0.163 -4.833 -1.627 -3.499 0.868 RESID 11 (Q): -0.321 -0.263 -3.122 -0.456 -6.617 -0.739 RESID 12 (Q): -2.999 -0.072 -1.826 -2.808 -3.022 0.396 RESID 13 (C): 1.776 0.155 -1.928 -7.628 9.494 0.385 RESID 14 (C): 0.455 -0.176 -1.774 -2.973 3.786 0.853 RESID 15 (L): 0.419 0.406 -1.965 -3.207 -2.344 -0.129 RESID 16 (T): 1.255 0.026 -2.534 -2.423 -2.561 0.237 RESID 17 (L): -0.138 0.490 -0.880 -3.254 -1.697 -0.402 RESID 18 (R): -3.235 0.086 -2.330 -2.950 -1.889 -0.860 RESID 19 (T): -1.585 -0.112 -2.251 -2.701 -3.565 0.402 RESID 20 (E): -1.838 -0.117 -3.083 -2.869 -2.666 -0.166 RESID 21 (G): -0.122 ----- -3.038 -2.168 ----- -0.153 RESID 22 (K): -3.197 0.005 -2.721 -3.448 -2.302 0.109 RESID 23 (E): -1.832 ----- -3.135 -2.833 -2.519 ----- RESID 24 (P): ----- -0.061 -2.369 -2.784 -2.799 ----- RESID 25 (D): 1.628 -0.098 -3.046 0.063 -2.966 -0.264 RESID 26 (I): -6.359 ----- -2.539 -3.053 -3.007 -0.143 RESID 27 (P): ----- 0.036 -3.042 -1.677 -2.869 ----- RESID 28 (L): 2.570 0.172 -2.662 -3.000 -2.805 0.822 RESID 29 (Y): 0.442 0.515 -0.850 -1.579 -1.807 0.934 RESID 30 (K): -2.263 ----- -2.932 -2.553 -2.078 0.756 RESID 31 (T): ----- 0.270 ----- -2.499 ----- ----- RESID 32 (L): 1.475 0.002 -2.425 -3.634 -3.109 -0.179 RESID 33 (Q): 2.356 ----- -2.114 -1.960 -3.066 -0.218 RESID 34 (T): 4.774 -0.754 -3.281 -0.543 -2.686 -0.010 RESID 35 (V): 4.491 0.022 -3.101 -2.088 -1.802 -0.118 RESID 36 (G): 3.093 ----- -4.158 -4.293 ----- -0.481 RESID 39 (H): ----- -0.037 -2.224 -1.932 -3.145 ----- RESID 40 (A): 3.345 -0.061 -5.313 -2.952 -4.316 -0.818 RESID 41 (R): 0.417 0.236 -1.839 -3.211 -1.474 -0.506 RESID 42 (T): 2.777 -0.496 -2.214 -0.337 -3.641 0.492 RESID 43 (Y): 5.713 -0.058 -2.937 -2.142 -3.231 -0.156 RESID 44 (T): -2.983 0.357 -1.428 -2.531 -2.841 -0.262 RESID 45 (V): 1.541 -0.455 -3.107 -1.800 -2.459 0.978 RESID 46 (A): -2.138 0.212 -3.910 -4.025 -0.567 0.439 RESID 47 (V): -6.034 0.719 -4.662 -6.541 -0.857 -0.810 RESID 48 (Y): 2.124 0.011 -1.808 -1.359 -0.447 1.409 RESID 49 (F): -4.595 -0.083 -2.873 -3.288 -2.738 -0.142 RESID 50 (K): 0.695 -0.106 -2.335 -2.316 -4.346 0.371 RESID 51 (G): 1.346 ----- -3.140 -2.384 ----- 0.338 RESID 52 (E): 0.757 -0.141 -3.146 -2.819 -3.549 -0.527 RESID 53 (R): 3.441 ----- -2.112 -2.836 -2.762 -0.037 RESID 54 (I): -0.534 0.174 -1.668 -1.991 -2.838 0.155 RESID 55 (G): 2.978 ----- -1.674 -2.439 ----- -0.373 RESID 56 (C): 0.482 -0.045 -4.168 -4.160 9.686 1.662 RESID 57 (G): 0.896 ----- -3.361 -2.534 ----- 0.887 RESID 58 (K): -2.622 0.527 -1.105 -3.272 -1.383 0.070 RESID 59 (G): -3.321 ----- -3.634 -1.914 ----- 0.311 RESID 60 (P): ----- 0.381 -3.976 -2.206 -3.247 ----- RESID 61 (S): 0.398 ----- -3.894 -3.253 -2.538 -0.088 RESID 62 (K): ----- -0.826 -2.709 -1.987 -3.054 ----- RESID 63 (K): -0.229 -0.243 -3.400 -2.712 -2.374 -0.052 RESID 64 (Q): -1.845 -0.160 -2.164 -2.290 -2.294 0.073 RESID 65 (A): 0.528 -0.328 -3.377 -2.245 -2.334 -0.469 RESID 66 (K): -0.508 -0.336 -3.151 -1.471 -1.838 -0.096 RESID 67 (M): -2.963 -0.330 -2.664 -1.239 -1.958 0.240 RESID 68 (G): -0.305 ----- -1.906 -2.218 ----- 0.086 RESID 69 (A): 2.654 -0.229 -3.230 -2.473 -3.347 0.486 RESID 70 (A): -1.265 0.096 -2.290 -2.125 -3.015 0.001 RESID 71 (M): -2.308 -0.023 -1.951 -2.258 -2.175 0.313 RESID 72 (D): 0.017 0.024 -3.065 -2.128 -0.289 -0.154 RESID 73 (A): -2.949 -0.066 -2.436 -2.799 -2.129 0.465 RESID 74 (L): -2.553 0.122 -2.366 -2.397 -2.387 0.709 RESID 75 (E): -0.886 0.043 -2.684 -3.057 -2.256 -0.360 RESID 76 (K): 1.267 -0.100 -1.423 -1.556 -1.999 0.323 RESID 77 (Y): 2.010 -0.103 -1.980 -1.964 -1.980 0.582 RESID 78 (N): -2.591 -0.085 -3.723 -2.859 -3.534 -0.402 RESID 79 (F): 3.222 ----- -2.434 -2.981 -2.147 -0.639 RESID 80 (P): ----- -0.112 -1.766 -2.910 -3.020 ----- RESID 81 (Q): -1.449 -0.097 -1.889 -2.219 -3.335 0.210 DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 66 Average Difference: 0.086 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 68 Average Difference: 0.000 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 2.794 ppm Count: 73 Average Difference: 2.634 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 2.744 ppm Count: 74 Average Difference: 2.488 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 3.205 ppm Count: 66 Average Difference: 2.124 +/- 2.418 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 65 Average Difference: -0.090 +/- 0.559 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.581 -0.348 RESID 6 (P): C 174.849 174.849 177.642 -2.793 RESID 6 (P): CA 62.494 62.494 62.303 0.191 RESID 6 (P): CB 30.061 30.061 32.813 -2.752 RESID 7 (I): N 118.341 118.341 123.737 -5.396 RESID 7 (I): HA 3.556 3.556 3.797 -0.241 RESID 7 (I): C 177.294 177.294 177.496 -0.202 RESID 7 (I): CA 62.546 62.546 63.324 -0.778 RESID 7 (I): CB 34.984 34.984 37.632 -2.648 RESID 7 (I): H 7.420 7.420 8.716 -1.296 RESID 8 (S): N 118.043 118.043 114.737 3.306 RESID 8 (S): HA 4.140 4.140 3.967 0.173 RESID 8 (S): C 174.216 174.216 176.458 -2.242 RESID 8 (S): CA 58.686 58.686 61.608 -2.921 RESID 8 (S): CB 59.913 59.913 62.652 -2.739 RESID 8 (S): H 7.867 7.867 8.370 -0.503 RESID 9 (Q): N 121.528 121.528 119.567 1.961 RESID 9 (Q): HA 3.894 3.894 4.027 -0.133 RESID 9 (Q): C 175.750 175.750 178.350 -2.600 RESID 9 (Q): CA 56.418 56.418 58.325 -1.907 RESID 9 (Q): CB 26.763 26.763 28.428 -1.665 RESID 9 (Q): H 8.384 8.384 7.605 0.779 RESID 10 (L): N 120.026 120.026 119.936 0.090 RESID 10 (L): HA 3.903 3.903 4.142 -0.239 RESID 10 (L): C 174.336 174.336 178.994 -4.658 RESID 10 (L): CA 55.816 55.816 56.498 -0.682 RESID 10 (L): CB 38.168 38.168 42.056 -3.888 RESID 10 (L): H 8.357 8.357 7.833 0.524 RESID 11 (Q): N 116.550 116.550 119.154 -2.604 RESID 11 (Q): HA 3.591 3.591 3.768 -0.177 RESID 11 (Q): C 175.196 175.196 178.069 -2.873 RESID 11 (Q): CA 57.729 57.729 58.869 -1.140 RESID 11 (Q): CB 20.954 20.954 28.495 -7.541 RESID 11 (Q): H 7.445 7.445 8.544 -1.099 RESID 12 (Q): N 116.948 116.948 119.021 -2.073 RESID 12 (Q): HA 3.940 3.940 4.012 -0.072 RESID 12 (Q): C 176.463 176.463 177.957 -1.494 RESID 12 (Q): CA 56.111 56.111 58.914 -2.803 RESID 12 (Q): CB 25.406 25.406 27.918 -2.512 RESID 12 (Q): H 8.159 8.159 7.812 0.347 RESID 13 (C): N 119.104 119.104 118.677 0.427 RESID 13 (C): HA 4.246 4.246 4.172 0.074 RESID 13 (C): C 174.884 174.884 177.086 -2.202 RESID 13 (C): CA 55.688 55.688 62.823 -7.135 RESID 13 (C): CB 36.819 36.819 26.774 10.045 RESID 13 (C): H 8.255 8.255 8.053 0.202 RESID 14 (C): N 119.738 119.738 118.905 0.833 RESID 14 (C): HA 3.872 3.872 4.078 -0.206 RESID 14 (C): C 174.825 174.825 177.196 -2.371 RESID 14 (C): CA 59.649 59.649 62.272 -2.623 RESID 14 (C): CB 30.799 30.799 27.021 3.778 RESID 14 (C): H 8.472 8.472 7.490 0.982 RESID 15 (L): N 120.206 120.206 119.529 0.677 RESID 15 (L): HA 4.164 4.164 4.285 -0.121 RESID 15 (L): C 176.334 176.334 178.543 -2.209 RESID 15 (L): CA 55.008 55.008 57.645 -2.637 RESID 15 (L): CB 39.276 39.276 41.842 -2.566 RESID 15 (L): H 7.875 7.875 7.918 -0.043 RESID 16 (T): N 111.015 111.015 111.717 -0.702 RESID 16 (T): HA 4.188 4.188 4.247 -0.059 RESID 16 (T): C 172.543 172.543 174.366 -1.823 RESID 16 (T): CA 61.556 61.556 62.420 -0.865 RESID 16 (T): CB 67.074 67.074 69.454 -2.380 RESID 16 (T): H 7.636 7.636 7.671 -0.035 RESID 17 (L): N 121.097 121.097 124.763 -3.666 RESID 17 (L): HA 4.366 4.366 4.312 0.054 RESID 17 (L): C 174.215 174.215 175.944 -1.729 RESID 17 (L): CA 52.269 52.269 54.754 -2.485 RESID 17 (L): CB 39.018 39.018 41.482 -2.464 RESID 17 (L): H 7.364 7.364 7.142 0.222 RESID 18 (R): N 120.709 120.709 124.672 -3.963 RESID 18 (R): HA 4.371 4.371 4.436 -0.065 RESID 18 (R): C 173.362 173.362 175.842 -2.480 RESID 18 (R): CA 53.709 53.709 55.685 -1.976 RESID 18 (R): CB 28.038 28.038 30.951 -2.913 RESID 18 (R): H 7.555 7.555 7.667 -0.112 RESID 19 (T): N 118.668 118.668 118.130 0.538 RESID 19 (T): HA 4.387 4.387 4.415 -0.028 RESID 19 (T): C 171.580 171.580 174.237 -2.657 RESID 19 (T): CA 58.936 58.936 62.074 -3.138 RESID 19 (T): CB 67.672 67.672 69.513 -1.841 RESID 19 (T): H 8.540 8.540 8.420 0.120 RESID 20 (E): N 124.039 124.039 128.046 -4.007 RESID 20 (E): HA 4.075 4.075 4.145 -0.070 RESID 20 (E): C 174.446 174.446 177.633 -3.187 RESID 20 (E): CA 54.949 54.949 57.514 -2.565 RESID 20 (E): CB 26.872 26.872 30.147 -3.275 RESID 20 (E): H 8.586 8.586 8.825 -0.239 RESID 21 (G): N 111.169 111.169 111.629 -0.460 RESID 21 (G): C 171.105 171.105 174.066 -2.961 RESID 21 (G): CA 42.662 42.662 45.005 -2.343 RESID 21 (G): H 8.552 8.552 8.627 -0.075 RESID 22 (K): N 119.376 119.376 119.677 -0.301 RESID 22 (K): HA 4.453 4.453 4.497 -0.044 RESID 22 (K): C 173.525 173.525 175.040 -1.515 RESID 22 (K): CA 52.416 52.416 54.586 -2.170 RESID 22 (K): CB 31.336 31.336 35.215 -3.879 RESID 22 (K): H 7.798 7.798 7.580 0.218 RESID 23 (E): N 122.631 122.631 122.443 0.188 RESID 23 (E): C 172.069 172.069 175.955 -3.886 RESID 23 (E): CA 51.739 51.739 54.937 -3.198 RESID 23 (E): CB 26.486 26.486 29.146 -2.660 RESID 24 (P): HA 4.402 4.402 4.465 -0.063 RESID 24 (P): C 173.547 173.547 175.791 -2.244 RESID 24 (P): CA 60.521 60.521 63.265 -2.744 RESID 24 (P): CB 29.522 29.522 32.252 -2.730 RESID 25 (D): N 121.674 121.674 119.302 2.372 RESID 25 (D): HA 4.657 4.657 4.721 -0.064 RESID 25 (D): C 171.891 171.891 174.699 -2.808 RESID 25 (D): CA 53.718 53.718 53.373 0.345 RESID 25 (D): CB 40.677 40.677 42.471 -1.794 RESID 25 (D): H 8.232 8.232 8.232 0.000 RESID 26 (I): N 116.402 116.402 122.522 -6.120 RESID 26 (I): C 171.291 171.291 173.927 -2.636 RESID 26 (I): CA 55.315 55.315 57.762 -2.447 RESID 26 (I): CB 37.365 37.365 39.531 -2.166 RESID 26 (I): H 8.108 8.108 8.268 -0.160 RESID 27 (P): HA 4.723 4.723 4.664 0.059 RESID 27 (P): C 172.234 172.234 175.491 -3.257 RESID 27 (P): CA 60.676 60.676 62.637 -1.961 RESID 27 (P): CB 29.510 29.510 32.453 -2.943 RESID 28 (L): N 124.504 124.504 123.146 1.358 RESID 28 (L): HA 4.712 4.712 4.777 -0.065 RESID 28 (L): C 172.463 172.463 175.390 -2.927 RESID 28 (L): CA 50.999 50.999 53.982 -2.983 RESID 28 (L): CB 42.433 42.433 45.974 -3.541 RESID 28 (L): H 8.477 8.477 8.308 0.169 RESID 29 (Y): N 123.137 123.137 121.833 1.304 RESID 29 (Y): HA 5.285 5.285 5.104 0.181 RESID 29 (Y): C 173.614 173.614 175.146 -1.532 RESID 29 (Y): CA 54.959 54.959 56.189 -1.230 RESID 29 (Y): CB 37.328 37.328 39.283 -1.955 RESID 29 (Y): H 8.907 8.907 8.011 0.896 RESID 30 (K): N 122.426 122.426 123.910 -1.484 RESID 30 (K): C 172.500 172.500 175.502 -3.002 RESID 30 (K): CA 52.399 52.399 55.178 -2.779 RESID 30 (K): CB 34.086 34.086 36.925 -2.840 RESID 30 (K): H 9.344 9.344 8.474 0.870 RESID 31 (T): HA 4.510 4.510 4.914 -0.404 RESID 31 (T): CA 60.787 60.787 61.383 -0.596 RESID 32 (L): N 129.198 129.198 126.558 2.640 RESID 32 (L): HA 4.440 4.440 4.619 -0.179 RESID 32 (L): C 174.368 174.368 177.339 -2.971 RESID 32 (L): CA 52.683 52.683 55.276 -2.593 RESID 32 (L): CB 40.207 40.207 42.691 -2.484 RESID 32 (L): H 9.019 9.019 8.736 0.283 RESID 33 (Q): N 115.992 115.992 118.367 -2.375 RESID 33 (Q): C 171.615 171.615 175.264 -3.649 RESID 33 (Q): CA 53.264 53.264 55.345 -2.081 RESID 33 (Q): CB 28.844 28.844 29.910 -1.066 RESID 33 (Q): H 7.689 7.689 8.016 -0.327 RESID 34 (T): N 119.608 119.608 115.806 3.802 RESID 34 (T): HA 4.489 4.489 4.488 0.001 RESID 34 (T): C 170.622 170.622 173.126 -2.504 RESID 34 (T): CA 59.144 59.144 60.215 -1.071 RESID 34 (T): CB 67.805 67.805 70.029 -2.224 RESID 34 (T): H 8.345 8.345 8.349 -0.004 RESID 35 (V): N 120.795 120.795 125.271 -4.476 RESID 35 (V): HA 4.492 4.492 4.380 0.112 RESID 35 (V): C 172.242 172.242 174.267 -2.025 RESID 35 (V): CA 57.697 57.697 60.698 -3.001 RESID 35 (V): CB 32.804 32.804 35.403 -2.599 RESID 35 (V): H 8.134 8.134 8.085 0.049 RESID 36 (G): N 110.608 110.608 109.275 1.333 RESID 36 (G): C 169.453 169.453 173.184 -3.731 RESID 36 (G): CA 41.094 41.094 44.355 -3.260 RESID 36 (G): H 8.229 8.229 8.495 -0.266 RESID 39 (H): HA 4.631 4.631 4.326 0.305 RESID 39 (H): C 172.140 172.140 175.187 -3.047 RESID 39 (H): CA 53.584 53.584 57.486 -3.902 RESID 39 (H): CB 27.736 27.736 29.788 -2.051 RESID 40 (A): N 128.155 128.155 123.985 4.170 RESID 40 (A): HA 4.422 4.422 4.382 0.040 RESID 40 (A): C 171.693 171.693 176.762 -5.069 RESID 40 (A): CA 48.979 48.979 51.982 -3.003 RESID 40 (A): CB 15.335 15.335 19.935 -4.600 RESID 40 (A): H 7.582 7.582 8.239 -0.657 RESID 41 (R): N 122.997 122.997 123.228 -0.231 RESID 41 (R): HA 4.467 4.467 4.495 -0.028 RESID 41 (R): C 174.236 174.236 175.873 -1.637 RESID 41 (R): CA 52.715 52.715 55.662 -2.947 RESID 41 (R): CB 29.506 29.506 30.790 -1.284 RESID 41 (R): H 8.090 8.090 8.621 -0.531 RESID 42 (T): N 116.202 116.202 115.355 0.847 RESID 42 (T): HA 4.448 4.448 5.062 -0.614 RESID 42 (T): C 171.192 171.192 172.801 -1.609 RESID 42 (T): CA 59.750 59.750 59.717 0.034 RESID 42 (T): CB 67.917 67.917 71.881 -3.964 RESID 42 (T): H 8.572 8.572 7.961 0.611 RESID 43 (Y): N 127.687 127.687 120.177 7.510 RESID 43 (Y): HA 4.719 4.719 4.756 -0.037 RESID 43 (Y): C 172.160 172.160 174.711 -2.551 RESID 43 (Y): CA 54.921 54.921 57.224 -2.303 RESID 43 (Y): CB 38.220 38.220 42.977 -4.757 RESID 43 (Y): H 9.255 9.255 8.652 0.603 RESID 44 (T): N 117.178 117.178 118.453 -1.275 RESID 44 (T): HA 5.162 5.162 5.032 0.130 RESID 44 (T): C 171.330 171.330 173.459 -2.129 RESID 44 (T): CA 59.299 59.299 61.715 -2.416 RESID 44 (T): CB 67.619 67.619 70.347 -2.728 RESID 44 (T): H 8.699 8.699 8.481 0.218 RESID 45 (V): N 128.199 128.199 127.096 1.103 RESID 45 (V): HA 4.177 4.177 4.250 -0.073 RESID 45 (V): C 169.635 169.635 173.858 -4.223 RESID 45 (V): CA 57.558 57.558 61.129 -3.571 RESID 45 (V): CB 32.829 32.829 33.436 -0.607 RESID 45 (V): H 9.331 9.331 9.193 0.138 RESID 46 (A): N 126.929 126.929 131.328 -4.399 RESID 46 (A): HA 5.260 5.260 4.781 0.479 RESID 46 (A): C 171.973 171.973 176.260 -4.287 RESID 46 (A): CA 46.865 46.865 50.090 -3.225 RESID 46 (A): CB 21.198 21.198 20.933 0.265 RESID 46 (A): H 8.961 8.961 9.132 -0.171 RESID 47 (V): N 118.914 118.914 125.276 -6.362 RESID 47 (V): HA 4.961 4.961 4.235 0.726 RESID 47 (V): C 170.285 170.285 174.646 -4.361 RESID 47 (V): CA 55.384 55.384 61.788 -6.404 RESID 47 (V): CB 32.098 32.098 31.972 0.126 RESID 47 (V): H 8.248 8.248 8.657 -0.409 RESID 48 (Y): N 126.815 126.815 127.911 -1.096 RESID 48 (Y): HA 5.217 5.217 4.775 0.442 RESID 48 (Y): C 172.504 172.504 175.303 -2.799 RESID 48 (Y): CA 53.610 53.610 57.457 -3.847 RESID 48 (Y): CB 40.339 40.339 40.421 -0.082 RESID 48 (Y): H 9.274 9.274 8.108 1.166 RESID 49 (F): N 119.234 119.234 124.251 -5.017 RESID 49 (F): HA 4.766 4.766 4.819 -0.053 RESID 49 (F): C 172.390 172.390 175.172 -2.782 RESID 49 (F): CA 54.128 54.128 57.803 -3.675 RESID 49 (F): CB 40.240 40.240 42.656 -2.416 RESID 49 (F): H 9.024 9.024 9.376 -0.352 RESID 50 (K): N 128.064 128.064 127.881 0.183 RESID 50 (K): HA 3.502 3.502 3.760 -0.258 RESID 50 (K): C 173.659 173.659 176.329 -2.670 RESID 50 (K): CA 54.906 54.906 56.878 -1.972 RESID 50 (K): CB 26.726 26.726 31.467 -4.741 RESID 50 (K): H 9.035 9.035 9.011 0.024 RESID 51 (G): N 104.286 104.286 102.808 1.478 RESID 51 (G): C 170.970 170.970 174.051 -3.081 RESID 51 (G): CA 42.553 42.553 45.027 -2.474 RESID 51 (G): H 8.893 8.893 8.672 0.221 RESID 52 (E): N 121.087 121.087 119.854 1.233 RESID 52 (E): HA 4.617 4.617 4.687 -0.070 RESID 52 (E): C 172.477 172.477 175.712 -3.235 RESID 52 (E): CA 51.709 51.709 54.714 -3.005 RESID 52 (E): CB 29.248 29.248 33.066 -3.818 RESID 52 (E): H 7.710 7.710 7.882 -0.172 RESID 53 (R): N 126.720 126.720 123.002 3.718 RESID 53 (R): C 173.977 173.977 176.366 -2.389 RESID 53 (R): CA 54.250 54.250 57.834 -3.584 RESID 53 (R): CB 27.373 27.373 30.730 -3.357 RESID 53 (R): H 8.919 8.919 8.885 0.034 RESID 54 (I): N 122.215 122.215 121.571 0.644 RESID 54 (I): HA 4.549 4.549 4.416 0.133 RESID 54 (I): C 172.161 172.161 173.816 -1.655 RESID 54 (I): CA 58.807 58.807 60.257 -1.450 RESID 54 (I): CB 37.207 37.207 40.110 -2.903 RESID 54 (I): H 8.920 8.920 8.259 0.661 RESID 55 (G): N 107.034 107.034 105.508 1.526 RESID 55 (G): C 169.649 169.649 171.366 -1.717 RESID 55 (G): CA 42.712 42.712 45.398 -2.686 RESID 55 (G): H 7.233 7.233 7.444 -0.211 RESID 56 (C): N 121.361 121.361 121.198 0.163 RESID 56 (C): HA 5.264 5.264 5.693 -0.429 RESID 56 (C): C 169.550 169.550 174.229 -4.679 RESID 56 (C): CA 53.638 53.638 57.240 -3.602 RESID 56 (C): CB 40.291 40.291 30.652 9.639 RESID 56 (C): H 9.739 9.739 8.227 1.512 RESID 57 (G): N 113.662 113.662 113.425 0.237 RESID 57 (G): C 168.036 168.036 171.141 -3.105 RESID 57 (G): CA 41.978 41.978 44.919 -2.941 RESID 57 (G): H 9.408 9.408 8.818 0.590 RESID 58 (K): N 117.565 117.565 118.940 -1.375 RESID 58 (K): HA 5.981 5.981 5.508 0.473 RESID 58 (K): C 174.185 174.185 175.510 -1.325 RESID 58 (K): CA 51.418 51.418 54.294 -2.876 RESID 58 (K): CB 34.533 34.533 36.318 -1.784 RESID 58 (K): H 8.427 8.427 8.207 0.220 RESID 59 (G): N 106.060 106.060 107.595 -1.535 RESID 59 (G): C 168.361 168.361 172.250 -3.889 RESID 59 (G): CA 43.281 43.281 45.731 -2.450 RESID 59 (G): H 8.534 8.534 8.093 0.441 RESID 60 (P): HA 5.242 5.242 4.874 0.368 RESID 60 (P): C 172.019 172.019 176.631 -4.612 RESID 60 (P): CA 61.161 61.161 63.731 -2.570 RESID 60 (P): CB 29.185 29.185 32.338 -3.153 RESID 61 (S): N 110.749 110.749 111.204 -0.455 RESID 61 (S): C 170.857 170.857 174.816 -3.959 RESID 61 (S): CA 53.387 53.387 56.605 -3.217 RESID 61 (S): CB 63.795 63.795 65.030 -1.235 RESID 61 (S): H 7.289 7.289 7.257 0.032 RESID 62 (K): HA 3.155 3.155 3.955 -0.800 RESID 62 (K): C 175.308 175.308 178.125 -2.817 RESID 62 (K): CA 57.915 57.915 59.784 -1.869 RESID 62 (K): CB 28.989 28.989 32.420 -3.431 RESID 63 (K): N 118.188 118.188 120.032 -1.844 RESID 63 (K): HA 3.709 3.709 3.937 -0.228 RESID 63 (K): C 175.856 175.856 178.856 -3.000 RESID 63 (K): CA 57.097 57.097 60.025 -2.928 RESID 63 (K): CB 29.746 29.746 32.065 -2.319 RESID 63 (K): H 8.246 8.246 7.676 0.570 RESID 64 (Q): N 116.733 116.733 116.968 -0.235 RESID 64 (Q): HA 3.927 3.927 4.086 -0.159 RESID 64 (Q): C 176.277 176.277 178.344 -2.067 RESID 64 (Q): CA 56.240 56.240 58.763 -2.523 RESID 64 (Q): CB 26.506 26.506 28.164 -1.658 RESID 64 (Q): H 7.701 7.701 8.400 -0.699 RESID 65 (A): N 123.381 123.381 122.762 0.619 RESID 65 (A): HA 3.726 3.726 4.088 -0.362 RESID 65 (A): C 175.750 175.750 179.531 -3.781 RESID 65 (A): CA 53.009 53.009 55.106 -2.097 RESID 65 (A): CB 16.089 16.089 18.273 -2.184 RESID 65 (A): H 7.933 7.933 7.915 0.018 RESID 66 (K): N 118.715 118.715 119.018 -0.303 RESID 66 (K): HA 3.626 3.626 3.859 -0.233 RESID 66 (K): C 175.275 175.275 178.765 -3.490 RESID 66 (K): CA 57.658 57.658 59.536 -1.878 RESID 66 (K): CB 30.268 30.268 32.206 -1.938 RESID 66 (K): H 8.353 8.353 8.391 -0.038 RESID 67 (M): N 117.211 117.211 119.695 -2.484 RESID 67 (M): HA 3.821 3.821 4.056 -0.235 RESID 67 (M): C 175.660 175.660 178.352 -2.692 RESID 67 (M): CA 56.845 56.845 59.090 -2.245 RESID 67 (M): CB 29.950 29.950 32.523 -2.573 RESID 67 (M): H 8.011 8.011 8.058 -0.047 RESID 68 (G): N 105.985 105.985 106.102 -0.117 RESID 68 (G): C 173.545 173.545 175.563 -2.018 RESID 68 (G): CA 44.643 44.643 46.637 -1.994 RESID 68 (G): H 8.094 8.094 7.872 0.222 RESID 69 (A): N 127.579 127.579 125.133 2.446 RESID 69 (A): HA 3.841 3.841 4.161 -0.320 RESID 69 (A): C 175.840 175.840 179.287 -3.447 RESID 69 (A): CA 52.512 52.512 54.835 -2.323 RESID 69 (A): CB 15.069 15.069 18.431 -3.362 RESID 69 (A): H 8.437 8.437 8.474 -0.037 RESID 70 (A): N 119.968 119.968 121.580 -1.612 RESID 70 (A): HA 4.003 4.003 4.275 -0.272 RESID 70 (A): C 176.847 176.847 179.415 -2.568 RESID 70 (A): CA 52.759 52.759 54.644 -1.885 RESID 70 (A): CB 15.297 15.297 18.405 -3.108 RESID 70 (A): H 8.219 8.219 8.524 -0.305 RESID 71 (M): N 115.754 115.754 117.962 -2.208 RESID 71 (M): HA 4.010 4.010 4.034 -0.024 RESID 71 (M): C 175.596 175.596 177.532 -1.936 RESID 71 (M): CA 56.613 56.613 58.837 -2.224 RESID 71 (M): CB 30.407 30.407 32.555 -2.148 RESID 71 (M): H 8.294 8.294 7.877 0.417 RESID 72 (D): N 120.287 120.287 120.084 0.203 RESID 72 (D): HA 4.389 4.389 4.293 0.096 RESID 72 (D): C 175.052 175.052 178.155 -3.103 RESID 72 (D): CA 54.995 54.995 57.363 -2.368 RESID 72 (D): CB 40.461 40.461 40.609 -0.148 RESID 72 (D): H 8.045 8.045 8.133 -0.088 RESID 73 (A): N 119.640 119.640 122.483 -2.843 RESID 73 (A): HA 4.188 4.188 4.317 -0.129 RESID 73 (A): C 177.251 177.251 179.712 -2.461 RESID 73 (A): CA 52.041 52.041 54.788 -2.747 RESID 73 (A): CB 16.473 16.473 18.589 -2.116 RESID 73 (A): H 8.028 8.028 7.555 0.473 RESID 74 (L): N 117.010 117.010 119.510 -2.500 RESID 74 (L): HA 3.992 3.992 3.853 0.139 RESID 74 (L): C 176.643 176.643 178.873 -2.230 RESID 74 (L): CA 55.519 55.519 57.941 -2.422 RESID 74 (L): CB 39.698 39.698 42.060 -2.362 RESID 74 (L): H 8.397 8.397 7.747 0.650 RESID 75 (E): N 117.709 117.709 118.816 -1.107 RESID 75 (E): HA 4.109 4.109 4.083 0.026 RESID 75 (E): C 175.976 175.976 178.371 -2.395 RESID 75 (E): CA 55.916 55.916 58.724 -2.808 RESID 75 (E): CB 27.425 27.425 29.463 -2.038 RESID 75 (E): H 7.812 7.812 8.136 -0.324 RESID 76 (K): N 117.440 117.440 118.062 -0.622 RESID 76 (K): HA 4.140 4.140 4.115 0.025 RESID 76 (K): C 174.882 174.882 176.376 -1.494 RESID 76 (K): CA 55.187 55.187 57.422 -2.236 RESID 76 (K): CB 31.270 31.270 33.277 -2.007 RESID 76 (K): H 7.892 7.892 7.516 0.376 RESID 77 (Y): N 120.225 120.225 116.348 3.877 RESID 77 (Y): HA 4.044 4.044 4.266 -0.222 RESID 77 (Y): C 172.041 172.041 173.729 -1.688 RESID 77 (Y): CA 56.878 56.878 58.593 -1.715 RESID 77 (Y): CB 35.852 35.852 38.602 -2.750 RESID 77 (Y): H 8.149 8.149 7.768 0.381 RESID 78 (N): N 121.088 121.088 121.148 -0.060 RESID 78 (N): HA 4.537 4.537 4.678 -0.141 RESID 78 (N): C 171.116 171.116 174.746 -3.630 RESID 78 (N): CA 49.866 49.866 52.781 -2.915 RESID 78 (N): CB 35.302 35.302 38.613 -3.311 RESID 78 (N): H 7.436 7.436 7.927 -0.491 RESID 79 (F): N 122.211 122.211 123.201 -0.990 RESID 79 (F): C 171.220 171.220 174.202 -2.982 RESID 79 (F): CA 54.195 54.195 57.628 -3.433 RESID 79 (F): CB 35.969 35.969 37.973 -2.004 RESID 79 (F): H 7.901 7.901 8.903 -1.002 RESID 80 (P): HA 4.367 4.367 4.181 0.186 RESID 80 (P): C 173.721 173.721 176.574 -2.853 RESID 80 (P): CA 60.634 60.634 64.098 -3.464 RESID 80 (P): CB 29.356 29.356 32.105 -2.749 RESID 81 (Q): N 120.432 120.432 117.759 2.673 RESID 81 (Q): HA 4.232 4.232 3.762 0.470 RESID 81 (Q): C 172.475 172.475 174.427 -1.952 RESID 81 (Q): CA 53.216 53.216 56.049 -2.833 RESID 81 (Q): CB 26.823 26.823 26.842 -0.019 RESID 81 (Q): H 8.347 8.347 8.163 0.184 N HA C CA CB H RESID 7 (I): -5.396 -0.241 -0.202 -0.778 -2.648 -1.296 RESID 8 (S): 3.306 0.173 -2.242 -2.921 -2.739 -0.503 RESID 9 (Q): 1.961 -0.133 -2.600 -1.907 -1.665 0.779 RESID 10 (L): 0.090 -0.239 -4.658 -0.682 -3.888 0.524 RESID 11 (Q): -2.604 -0.177 -2.873 -1.140 -7.541 -1.099 RESID 12 (Q): -2.073 -0.072 -1.494 -2.803 -2.512 0.347 RESID 13 (C): 0.427 0.074 -2.202 -7.135 10.045 0.202 RESID 14 (C): 0.833 -0.206 -2.371 -2.623 3.778 0.982 RESID 15 (L): 0.677 -0.121 -2.209 -2.637 -2.566 -0.043 RESID 16 (T): -0.702 -0.059 -1.823 -0.865 -2.380 -0.035 RESID 17 (L): -3.666 0.054 -1.729 -2.485 -2.464 0.222 RESID 18 (R): -3.963 -0.065 -2.480 -1.976 -2.913 -0.112 RESID 19 (T): 0.538 -0.028 -2.657 -3.138 -1.841 0.120 RESID 20 (E): -4.007 -0.070 -3.187 -2.565 -3.275 -0.239 RESID 21 (G): -0.460 ----- -2.961 -2.343 ----- -0.075 RESID 22 (K): -0.301 -0.044 -1.515 -2.170 -3.879 0.218 RESID 23 (E): 0.188 ----- -3.886 -3.198 -2.660 ----- RESID 24 (P): ----- -0.063 -2.244 -2.744 -2.730 ----- RESID 25 (D): 2.372 -0.064 -2.808 0.345 -1.794 0.000 RESID 26 (I): -6.120 ----- -2.636 -2.447 -2.166 -0.160 RESID 27 (P): ----- 0.059 -3.257 -1.961 -2.943 ----- RESID 28 (L): 1.358 -0.065 -2.927 -2.983 -3.541 0.169 RESID 29 (Y): 1.304 0.181 -1.532 -1.230 -1.955 0.896 RESID 30 (K): -1.484 ----- -3.002 -2.779 -2.840 0.870 RESID 31 (T): ----- -0.404 ----- -0.596 ----- ----- RESID 32 (L): 2.640 -0.179 -2.971 -2.593 -2.484 0.283 RESID 33 (Q): -2.375 ----- -3.649 -2.081 -1.066 -0.327 RESID 34 (T): 3.802 0.001 -2.504 -1.071 -2.224 -0.004 RESID 35 (V): -4.476 0.112 -2.025 -3.001 -2.599 0.049 RESID 36 (G): 1.333 ----- -3.731 -3.260 ----- -0.266 RESID 39 (H): ----- 0.305 -3.047 -3.902 -2.051 ----- RESID 40 (A): 4.170 0.040 -5.069 -3.003 -4.600 -0.657 RESID 41 (R): -0.231 -0.028 -1.637 -2.947 -1.284 -0.531 RESID 42 (T): 0.847 -0.614 -1.609 0.034 -3.964 0.611 RESID 43 (Y): 7.510 -0.037 -2.551 -2.303 -4.757 0.603 RESID 44 (T): -1.275 0.130 -2.129 -2.416 -2.728 0.218 RESID 45 (V): 1.103 -0.073 -4.223 -3.571 -0.607 0.138 RESID 46 (A): -4.399 0.479 -4.287 -3.225 0.265 -0.171 RESID 47 (V): -6.362 0.726 -4.361 -6.404 0.126 -0.409 RESID 48 (Y): -1.096 0.442 -2.799 -3.847 -0.082 1.166 RESID 49 (F): -5.017 -0.053 -2.782 -3.675 -2.416 -0.352 RESID 50 (K): 0.183 -0.258 -2.670 -1.972 -4.741 0.024 RESID 51 (G): 1.478 ----- -3.081 -2.474 ----- 0.221 RESID 52 (E): 1.233 -0.070 -3.235 -3.005 -3.818 -0.172 RESID 53 (R): 3.718 ----- -2.389 -3.584 -3.357 0.034 RESID 54 (I): 0.644 0.133 -1.655 -1.450 -2.903 0.661 RESID 55 (G): 1.526 ----- -1.717 -2.686 ----- -0.211 RESID 56 (C): 0.163 -0.429 -4.679 -3.602 9.639 1.512 RESID 57 (G): 0.237 ----- -3.105 -2.941 ----- 0.590 RESID 58 (K): -1.375 0.473 -1.325 -2.876 -1.784 0.220 RESID 59 (G): -1.535 ----- -3.889 -2.450 ----- 0.441 RESID 60 (P): ----- 0.368 -4.612 -2.570 -3.153 ----- RESID 61 (S): -0.455 ----- -3.959 -3.217 -1.235 0.032 RESID 62 (K): ----- -0.800 -2.817 -1.869 -3.431 ----- RESID 63 (K): -1.844 -0.228 -3.000 -2.928 -2.319 0.570 RESID 64 (Q): -0.235 -0.159 -2.067 -2.523 -1.658 -0.699 RESID 65 (A): 0.619 -0.362 -3.781 -2.097 -2.184 0.018 RESID 66 (K): -0.303 -0.233 -3.490 -1.878 -1.938 -0.038 RESID 67 (M): -2.484 -0.235 -2.692 -2.245 -2.573 -0.047 RESID 68 (G): -0.117 ----- -2.018 -1.994 ----- 0.222 RESID 69 (A): 2.446 -0.320 -3.447 -2.323 -3.362 -0.037 RESID 70 (A): -1.612 -0.272 -2.568 -1.885 -3.108 -0.305 RESID 71 (M): -2.208 -0.024 -1.936 -2.224 -2.148 0.417 RESID 72 (D): 0.203 0.096 -3.103 -2.368 -0.148 -0.088 RESID 73 (A): -2.843 -0.129 -2.461 -2.747 -2.116 0.473 RESID 74 (L): -2.500 0.139 -2.230 -2.422 -2.362 0.650 RESID 75 (E): -1.107 0.026 -2.395 -2.808 -2.038 -0.324 RESID 76 (K): -0.622 0.025 -1.494 -2.236 -2.007 0.376 RESID 77 (Y): 3.877 -0.222 -1.688 -1.715 -2.750 0.381 RESID 78 (N): -0.060 -0.141 -3.630 -2.915 -3.311 -0.491 RESID 79 (F): -0.990 ----- -2.982 -3.433 -2.004 -1.002 RESID 80 (P): ----- 0.186 -2.853 -3.464 -2.749 ----- RESID 81 (Q): 2.673 0.470 -1.952 -2.833 -0.019 0.184 DATA CS_STAT_INFO N RMS: 2.616 ppm Count: 66 Average Difference: 0.346 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 68 Average Difference: 0.022 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 2.897 ppm Count: 73 Average Difference: 2.748 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 2.745 ppm Count: 74 Average Difference: 2.494 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 3.260 ppm Count: 66 Average Difference: 2.029 +/- 2.571 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 65 Average Difference: -0.088 +/- 0.512 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.323 -0.090 RESID 6 (P): C 174.849 174.849 177.842 -2.993 RESID 6 (P): CA 62.494 62.494 62.944 -0.450 RESID 6 (P): CB 30.061 30.061 32.465 -2.404 RESID 7 (I): N 118.341 118.341 122.760 -4.419 RESID 7 (I): HA 3.556 3.556 3.789 -0.233 RESID 7 (I): C 177.294 177.294 177.446 -0.152 RESID 7 (I): CA 62.546 62.546 62.957 -0.411 RESID 7 (I): CB 34.984 34.984 37.592 -2.607 RESID 7 (I): H 7.420 7.420 8.632 -1.212 RESID 8 (S): N 118.043 118.043 115.416 2.627 RESID 8 (S): HA 4.140 4.140 4.004 0.136 RESID 8 (S): C 174.216 174.216 176.074 -1.858 RESID 8 (S): CA 58.686 58.686 61.019 -2.333 RESID 8 (S): CB 59.913 59.913 62.384 -2.471 RESID 8 (S): H 7.867 7.867 8.262 -0.395 RESID 9 (Q): N 121.528 121.528 122.673 -1.145 RESID 9 (Q): HA 3.894 3.894 4.037 -0.143 RESID 9 (Q): C 175.750 175.750 177.997 -2.247 RESID 9 (Q): CA 56.418 56.418 58.847 -2.429 RESID 9 (Q): CB 26.763 26.763 28.577 -1.814 RESID 9 (Q): H 8.384 8.384 7.534 0.850 RESID 10 (L): N 120.026 120.026 119.927 0.099 RESID 10 (L): HA 3.903 3.903 3.952 -0.049 RESID 10 (L): C 174.336 174.336 178.955 -4.619 RESID 10 (L): CA 55.816 55.816 57.582 -1.766 RESID 10 (L): CB 38.168 38.168 41.616 -3.448 RESID 10 (L): H 8.357 8.357 7.753 0.604 RESID 11 (Q): N 116.550 116.550 119.190 -2.640 RESID 11 (Q): HA 3.591 3.591 3.807 -0.216 RESID 11 (Q): C 175.196 175.196 178.185 -2.989 RESID 11 (Q): CA 57.729 57.729 59.030 -1.301 RESID 11 (Q): CB 20.954 20.954 28.605 -7.651 RESID 11 (Q): H 7.445 7.445 8.080 -0.635 RESID 12 (Q): N 116.948 116.948 119.665 -2.717 RESID 12 (Q): HA 3.940 3.940 4.031 -0.091 RESID 12 (Q): C 176.463 176.463 178.459 -1.996 RESID 12 (Q): CA 56.111 56.111 58.893 -2.782 RESID 12 (Q): CB 25.406 25.406 28.589 -3.183 RESID 12 (Q): H 8.159 8.159 8.419 -0.260 RESID 13 (C): N 119.104 119.104 118.635 0.469 RESID 13 (C): HA 4.246 4.246 4.030 0.216 RESID 13 (C): C 174.884 174.884 177.093 -2.209 RESID 13 (C): CA 55.688 55.688 63.687 -7.999 RESID 13 (C): CB 36.819 36.819 27.459 9.360 RESID 13 (C): H 8.255 8.255 8.001 0.254 RESID 14 (C): N 119.738 119.738 120.280 -0.542 RESID 14 (C): HA 3.872 3.872 3.984 -0.112 RESID 14 (C): C 174.825 174.825 175.830 -1.005 RESID 14 (C): CA 59.649 59.649 63.313 -3.664 RESID 14 (C): CB 30.799 30.799 27.404 3.395 RESID 14 (C): H 8.472 8.472 7.564 0.908 RESID 15 (L): N 120.206 120.206 117.523 2.683 RESID 15 (L): HA 4.164 4.164 4.121 0.043 RESID 15 (L): C 176.334 176.334 178.642 -2.308 RESID 15 (L): CA 55.008 55.008 57.718 -2.710 RESID 15 (L): CB 39.276 39.276 42.030 -2.754 RESID 15 (L): H 7.875 7.875 7.553 0.322 RESID 16 (T): N 111.015 111.015 112.376 -1.361 RESID 16 (T): HA 4.188 4.188 4.148 0.040 RESID 16 (T): C 172.543 172.543 174.925 -2.382 RESID 16 (T): CA 61.556 61.556 64.824 -3.268 RESID 16 (T): CB 67.074 67.074 69.258 -2.184 RESID 16 (T): H 7.636 7.636 7.778 -0.142 RESID 17 (L): N 121.097 121.097 123.453 -2.356 RESID 17 (L): HA 4.366 4.366 4.307 0.059 RESID 17 (L): C 174.215 174.215 175.641 -1.426 RESID 17 (L): CA 52.269 52.269 54.751 -2.482 RESID 17 (L): CB 39.018 39.018 42.955 -3.937 RESID 17 (L): H 7.364 7.364 7.602 -0.238 RESID 18 (R): N 120.709 120.709 124.889 -4.180 RESID 18 (R): HA 4.371 4.371 4.362 0.009 RESID 18 (R): C 173.362 173.362 175.900 -2.538 RESID 18 (R): CA 53.709 53.709 56.254 -2.545 RESID 18 (R): CB 28.038 28.038 30.797 -2.759 RESID 18 (R): H 7.555 7.555 8.309 -0.754 RESID 19 (T): N 118.668 118.668 118.417 0.251 RESID 19 (T): HA 4.387 4.387 4.249 0.138 RESID 19 (T): C 171.580 171.580 174.288 -2.708 RESID 19 (T): CA 58.936 58.936 61.772 -2.836 RESID 19 (T): CB 67.672 67.672 69.782 -2.110 RESID 19 (T): H 8.540 8.540 8.478 0.062 RESID 20 (E): N 124.039 124.039 127.450 -3.411 RESID 20 (E): HA 4.075 4.075 4.141 -0.066 RESID 20 (E): C 174.446 174.446 177.445 -2.999 RESID 20 (E): CA 54.949 54.949 57.525 -2.576 RESID 20 (E): CB 26.872 26.872 29.975 -3.103 RESID 20 (E): H 8.586 8.586 8.827 -0.241 RESID 21 (G): N 111.169 111.169 113.965 -2.796 RESID 21 (G): C 171.105 171.105 174.112 -3.007 RESID 21 (G): CA 42.662 42.662 45.188 -2.526 RESID 21 (G): H 8.552 8.552 8.604 -0.052 RESID 22 (K): N 119.376 119.376 121.190 -1.814 RESID 22 (K): HA 4.453 4.453 4.627 -0.174 RESID 22 (K): C 173.525 173.525 175.294 -1.769 RESID 22 (K): CA 52.416 52.416 54.597 -2.181 RESID 22 (K): CB 31.336 31.336 34.840 -3.504 RESID 22 (K): H 7.798 7.798 7.761 0.037 RESID 23 (E): N 122.631 122.631 122.935 -0.304 RESID 23 (E): C 172.069 172.069 175.344 -3.275 RESID 23 (E): CA 51.739 51.739 55.021 -3.282 RESID 23 (E): CB 26.486 26.486 29.694 -3.208 RESID 24 (P): HA 4.402 4.402 4.407 -0.005 RESID 24 (P): C 173.547 173.547 176.022 -2.475 RESID 24 (P): CA 60.521 60.521 63.184 -2.663 RESID 24 (P): CB 29.522 29.522 32.012 -2.490 RESID 25 (D): N 121.674 121.674 123.741 -2.067 RESID 25 (D): HA 4.657 4.657 4.714 -0.057 RESID 25 (D): C 171.891 171.891 176.045 -4.154 RESID 25 (D): CA 53.718 53.718 54.107 -0.389 RESID 25 (D): CB 40.677 40.677 42.266 -1.589 RESID 25 (D): H 8.232 8.232 8.618 -0.386 RESID 26 (I): N 116.402 116.402 121.433 -5.031 RESID 26 (I): C 171.291 171.291 174.749 -3.458 RESID 26 (I): CA 55.315 55.315 58.405 -3.090 RESID 26 (I): CB 37.365 37.365 39.285 -1.920 RESID 26 (I): H 8.108 8.108 8.150 -0.042 RESID 27 (P): HA 4.723 4.723 4.639 0.084 RESID 27 (P): C 172.234 172.234 176.268 -4.034 RESID 27 (P): CA 60.676 60.676 62.676 -2.000 RESID 27 (P): CB 29.510 29.510 31.982 -2.472 RESID 28 (L): N 124.504 124.504 121.026 3.478 RESID 28 (L): HA 4.712 4.712 4.798 -0.086 RESID 28 (L): C 172.463 172.463 175.597 -3.134 RESID 28 (L): CA 50.999 50.999 54.527 -3.528 RESID 28 (L): CB 42.433 42.433 44.633 -2.200 RESID 28 (L): H 8.477 8.477 7.994 0.483 RESID 29 (Y): N 123.137 123.137 120.690 2.447 RESID 29 (Y): HA 5.285 5.285 4.856 0.429 RESID 29 (Y): C 173.614 173.614 174.919 -1.305 RESID 29 (Y): CA 54.959 54.959 56.866 -1.907 RESID 29 (Y): CB 37.328 37.328 38.783 -1.455 RESID 29 (Y): H 8.907 8.907 7.767 1.140 RESID 30 (K): N 122.426 122.426 125.609 -3.183 RESID 30 (K): C 172.500 172.500 175.636 -3.136 RESID 30 (K): CA 52.399 52.399 55.238 -2.839 RESID 30 (K): CB 34.086 34.086 36.638 -2.552 RESID 30 (K): H 9.344 9.344 8.759 0.585 RESID 31 (T): HA 4.510 4.510 5.056 -0.546 RESID 31 (T): CA 60.787 60.787 61.183 -0.396 RESID 32 (L): N 129.198 129.198 123.746 5.452 RESID 32 (L): HA 4.440 4.440 4.652 -0.212 RESID 32 (L): C 174.368 174.368 177.327 -2.959 RESID 32 (L): CA 52.683 52.683 55.613 -2.930 RESID 32 (L): CB 40.207 40.207 42.675 -2.467 RESID 32 (L): H 9.019 9.019 8.420 0.599 RESID 33 (Q): N 115.992 115.992 119.005 -3.013 RESID 33 (Q): C 171.615 171.615 175.002 -3.387 RESID 33 (Q): CA 53.264 53.264 55.737 -2.473 RESID 33 (Q): CB 28.844 28.844 29.509 -0.665 RESID 33 (Q): H 7.689 7.689 8.145 -0.456 RESID 34 (T): N 119.608 119.608 112.720 6.888 RESID 34 (T): HA 4.489 4.489 4.580 -0.091 RESID 34 (T): C 170.622 170.622 173.613 -2.991 RESID 34 (T): CA 59.144 59.144 60.646 -1.502 RESID 34 (T): CB 67.805 67.805 70.189 -2.384 RESID 34 (T): H 8.345 8.345 8.192 0.153 RESID 35 (V): N 120.795 120.795 118.852 1.943 RESID 35 (V): HA 4.492 4.492 4.710 -0.218 RESID 35 (V): C 172.242 172.242 174.068 -1.826 RESID 35 (V): CA 57.697 57.697 59.107 -1.410 RESID 35 (V): CB 32.804 32.804 35.385 -2.581 RESID 35 (V): H 8.134 8.134 8.248 -0.114 RESID 36 (G): N 110.608 110.608 107.990 2.618 RESID 36 (G): C 169.453 169.453 172.412 -2.959 RESID 36 (G): CA 41.094 41.094 43.961 -2.867 RESID 36 (G): H 8.229 8.229 8.502 -0.273 RESID 39 (H): HA 4.631 4.631 4.477 0.154 RESID 39 (H): C 172.140 172.140 173.703 -1.563 RESID 39 (H): CA 53.584 53.584 56.716 -3.132 RESID 39 (H): CB 27.736 27.736 31.235 -3.499 RESID 40 (A): N 128.155 128.155 124.319 3.836 RESID 40 (A): HA 4.422 4.422 4.404 0.018 RESID 40 (A): C 171.693 171.693 176.964 -5.271 RESID 40 (A): CA 48.979 48.979 51.933 -2.954 RESID 40 (A): CB 15.335 15.335 19.855 -4.521 RESID 40 (A): H 7.582 7.582 8.213 -0.631 RESID 41 (R): N 122.997 122.997 121.643 1.354 RESID 41 (R): HA 4.467 4.467 4.226 0.241 RESID 41 (R): C 174.236 174.236 175.850 -1.614 RESID 41 (R): CA 52.715 52.715 55.577 -2.862 RESID 41 (R): CB 29.506 29.506 30.851 -1.345 RESID 41 (R): H 8.090 8.090 8.527 -0.437 RESID 42 (T): N 116.202 116.202 113.645 2.557 RESID 42 (T): HA 4.448 4.448 5.270 -0.822 RESID 42 (T): C 171.192 171.192 172.842 -1.650 RESID 42 (T): CA 59.750 59.750 59.974 -0.224 RESID 42 (T): CB 67.917 67.917 72.048 -4.131 RESID 42 (T): H 8.572 8.572 8.510 0.062 RESID 43 (Y): N 127.687 127.687 119.963 7.724 RESID 43 (Y): HA 4.719 4.719 4.771 -0.052 RESID 43 (Y): C 172.160 172.160 174.953 -2.793 RESID 43 (Y): CA 54.921 54.921 57.025 -2.104 RESID 43 (Y): CB 38.220 38.220 42.845 -4.625 RESID 43 (Y): H 9.255 9.255 8.932 0.323 RESID 44 (T): N 117.178 117.178 118.588 -1.410 RESID 44 (T): HA 5.162 5.162 5.007 0.155 RESID 44 (T): C 171.330 171.330 172.776 -1.446 RESID 44 (T): CA 59.299 59.299 61.999 -2.700 RESID 44 (T): CB 67.619 67.619 70.484 -2.865 RESID 44 (T): H 8.699 8.699 8.496 0.203 RESID 45 (V): N 128.199 128.199 126.384 1.815 RESID 45 (V): HA 4.177 4.177 4.616 -0.439 RESID 45 (V): C 169.635 169.635 172.947 -3.312 RESID 45 (V): CA 57.558 57.558 59.001 -1.442 RESID 45 (V): CB 32.829 32.829 35.689 -2.860 RESID 45 (V): H 9.331 9.331 9.107 0.224 RESID 46 (A): N 126.929 126.929 129.421 -2.492 RESID 46 (A): HA 5.260 5.260 4.983 0.277 RESID 46 (A): C 171.973 171.973 175.612 -3.639 RESID 46 (A): CA 46.865 46.865 50.719 -3.854 RESID 46 (A): CB 21.198 21.198 21.776 -0.578 RESID 46 (A): H 8.961 8.961 7.844 1.117 RESID 47 (V): N 118.914 118.914 123.621 -4.707 RESID 47 (V): HA 4.961 4.961 4.201 0.760 RESID 47 (V): C 170.285 170.285 175.128 -4.843 RESID 47 (V): CA 55.384 55.384 61.677 -6.293 RESID 47 (V): CB 32.098 32.098 32.673 -0.575 RESID 47 (V): H 8.248 8.248 7.983 0.265 RESID 48 (Y): N 126.815 126.815 126.458 0.357 RESID 48 (Y): HA 5.217 5.217 4.573 0.644 RESID 48 (Y): C 172.504 172.504 175.057 -2.553 RESID 48 (Y): CA 53.610 53.610 57.376 -3.766 RESID 48 (Y): CB 40.339 40.339 40.467 -0.128 RESID 48 (Y): H 9.274 9.274 8.589 0.685 RESID 49 (F): N 119.234 119.234 123.023 -3.789 RESID 49 (F): HA 4.766 4.766 4.822 -0.056 RESID 49 (F): C 172.390 172.390 174.964 -2.574 RESID 49 (F): CA 54.128 54.128 57.566 -3.438 RESID 49 (F): CB 40.240 40.240 42.395 -2.155 RESID 49 (F): H 9.024 9.024 9.277 -0.253 RESID 50 (K): N 128.064 128.064 125.812 2.252 RESID 50 (K): HA 3.502 3.502 3.707 -0.205 RESID 50 (K): C 173.659 173.659 176.330 -2.671 RESID 50 (K): CA 54.906 54.906 57.085 -2.179 RESID 50 (K): CB 26.726 26.726 30.506 -3.780 RESID 50 (K): H 9.035 9.035 8.632 0.403 RESID 51 (G): N 104.286 104.286 102.761 1.525 RESID 51 (G): C 170.970 170.970 173.890 -2.920 RESID 51 (G): CA 42.553 42.553 44.998 -2.445 RESID 51 (G): H 8.893 8.893 8.151 0.742 RESID 52 (E): N 121.087 121.087 120.640 0.447 RESID 52 (E): HA 4.617 4.617 4.787 -0.170 RESID 52 (E): C 172.477 172.477 175.704 -3.227 RESID 52 (E): CA 51.709 51.709 54.662 -2.953 RESID 52 (E): CB 29.248 29.248 32.572 -3.324 RESID 52 (E): H 7.710 7.710 8.327 -0.617 RESID 53 (R): N 126.720 126.720 123.613 3.107 RESID 53 (R): C 173.977 173.977 176.436 -2.459 RESID 53 (R): CA 54.250 54.250 56.971 -2.721 RESID 53 (R): CB 27.373 27.373 30.701 -3.328 RESID 53 (R): H 8.919 8.919 8.875 0.044 RESID 54 (I): N 122.215 122.215 114.569 7.646 RESID 54 (I): HA 4.549 4.549 4.643 -0.094 RESID 54 (I): C 172.161 172.161 174.926 -2.765 RESID 54 (I): CA 58.807 58.807 60.471 -1.663 RESID 54 (I): CB 37.207 37.207 39.405 -2.198 RESID 54 (I): H 8.920 8.920 8.172 0.748 RESID 55 (G): N 107.034 107.034 107.276 -0.242 RESID 55 (G): C 169.649 169.649 171.727 -2.078 RESID 55 (G): CA 42.712 42.712 45.473 -2.761 RESID 55 (G): H 7.233 7.233 7.520 -0.287 RESID 56 (C): N 121.361 121.361 117.774 3.587 RESID 56 (C): HA 5.264 5.264 5.506 -0.242 RESID 56 (C): C 169.550 169.550 174.217 -4.667 RESID 56 (C): CA 53.638 53.638 56.557 -2.919 RESID 56 (C): CB 40.291 40.291 31.822 8.469 RESID 56 (C): H 9.739 9.739 8.287 1.452 RESID 57 (G): N 113.662 113.662 110.055 3.607 RESID 57 (G): C 168.036 168.036 171.666 -3.630 RESID 57 (G): CA 41.978 41.978 44.929 -2.951 RESID 57 (G): H 9.408 9.408 8.982 0.425 RESID 58 (K): N 117.565 117.565 119.114 -1.549 RESID 58 (K): HA 5.981 5.981 5.430 0.551 RESID 58 (K): C 174.185 174.185 175.530 -1.345 RESID 58 (K): CA 51.418 51.418 54.061 -2.643 RESID 58 (K): CB 34.533 34.533 35.949 -1.416 RESID 58 (K): H 8.427 8.427 8.149 0.278 RESID 59 (G): N 106.060 106.060 107.380 -1.320 RESID 59 (G): C 168.361 168.361 172.241 -3.880 RESID 59 (G): CA 43.281 43.281 45.792 -2.511 RESID 59 (G): H 8.534 8.534 8.015 0.519 RESID 60 (P): HA 5.242 5.242 4.727 0.515 RESID 60 (P): C 172.019 172.019 176.241 -4.222 RESID 60 (P): CA 61.161 61.161 63.644 -2.483 RESID 60 (P): CB 29.185 29.185 32.429 -3.244 RESID 61 (S): N 110.749 110.749 109.649 1.100 RESID 61 (S): C 170.857 170.857 174.336 -3.479 RESID 61 (S): CA 53.387 53.387 56.904 -3.517 RESID 61 (S): CB 63.795 63.795 66.514 -2.719 RESID 61 (S): H 7.289 7.289 7.731 -0.442 RESID 62 (K): HA 3.155 3.155 3.993 -0.838 RESID 62 (K): C 175.308 175.308 178.563 -3.255 RESID 62 (K): CA 57.915 57.915 60.161 -2.246 RESID 62 (K): CB 28.989 28.989 32.334 -3.345 RESID 63 (K): N 118.188 118.188 119.526 -1.338 RESID 63 (K): HA 3.709 3.709 4.019 -0.310 RESID 63 (K): C 175.856 175.856 178.905 -3.049 RESID 63 (K): CA 57.097 57.097 59.330 -2.233 RESID 63 (K): CB 29.746 29.746 32.141 -2.394 RESID 63 (K): H 8.246 8.246 8.260 -0.014 RESID 64 (Q): N 116.733 116.733 117.226 -0.493 RESID 64 (Q): HA 3.927 3.927 4.077 -0.150 RESID 64 (Q): C 176.277 176.277 178.800 -2.523 RESID 64 (Q): CA 56.240 56.240 58.493 -2.253 RESID 64 (Q): CB 26.506 26.506 28.101 -1.595 RESID 64 (Q): H 7.701 7.701 8.409 -0.708 RESID 65 (A): N 123.381 123.381 123.279 0.102 RESID 65 (A): HA 3.726 3.726 4.065 -0.339 RESID 65 (A): C 175.750 175.750 178.949 -3.199 RESID 65 (A): CA 53.009 53.009 54.978 -1.969 RESID 65 (A): CB 16.089 16.089 18.144 -2.055 RESID 65 (A): H 7.933 7.933 8.092 -0.159 RESID 66 (K): N 118.715 118.715 117.686 1.029 RESID 66 (K): HA 3.626 3.626 3.933 -0.307 RESID 66 (K): C 175.275 175.275 178.947 -3.672 RESID 66 (K): CA 57.658 57.658 59.389 -1.731 RESID 66 (K): CB 30.268 30.268 32.114 -1.846 RESID 66 (K): H 8.353 8.353 7.679 0.674 RESID 67 (M): N 117.211 117.211 118.290 -1.079 RESID 67 (M): HA 3.821 3.821 4.107 -0.286 RESID 67 (M): C 175.660 175.660 178.507 -2.847 RESID 67 (M): CA 56.845 56.845 59.187 -2.342 RESID 67 (M): CB 29.950 29.950 32.175 -2.225 RESID 67 (M): H 8.011 8.011 7.787 0.224 RESID 68 (G): N 105.985 105.985 106.945 -0.960 RESID 68 (G): C 173.545 173.545 175.429 -1.884 RESID 68 (G): CA 44.643 44.643 46.623 -1.980 RESID 68 (G): H 8.094 8.094 7.807 0.287 RESID 69 (A): N 127.579 127.579 124.632 2.947 RESID 69 (A): HA 3.841 3.841 3.991 -0.150 RESID 69 (A): C 175.840 175.840 179.252 -3.412 RESID 69 (A): CA 52.512 52.512 54.873 -2.361 RESID 69 (A): CB 15.069 15.069 18.446 -3.377 RESID 69 (A): H 8.437 8.437 7.960 0.477 RESID 70 (A): N 119.968 119.968 120.899 -0.931 RESID 70 (A): HA 4.003 4.003 4.083 -0.080 RESID 70 (A): C 176.847 176.847 179.353 -2.506 RESID 70 (A): CA 52.759 52.759 54.975 -2.216 RESID 70 (A): CB 15.297 15.297 18.206 -2.909 RESID 70 (A): H 8.219 8.219 8.580 -0.361 RESID 71 (M): N 115.754 115.754 118.364 -2.610 RESID 71 (M): HA 4.010 4.010 3.987 0.023 RESID 71 (M): C 175.596 175.596 177.635 -2.039 RESID 71 (M): CA 56.613 56.613 58.907 -2.294 RESID 71 (M): CB 30.407 30.407 32.529 -2.122 RESID 71 (M): H 8.294 8.294 7.914 0.380 RESID 72 (D): N 120.287 120.287 120.087 0.200 RESID 72 (D): HA 4.389 4.389 4.448 -0.059 RESID 72 (D): C 175.052 175.052 178.024 -2.972 RESID 72 (D): CA 54.995 54.995 57.905 -2.910 RESID 72 (D): CB 40.461 40.461 40.982 -0.521 RESID 72 (D): H 8.045 8.045 8.101 -0.056 RESID 73 (A): N 119.640 119.640 122.491 -2.851 RESID 73 (A): HA 4.188 4.188 4.232 -0.044 RESID 73 (A): C 177.251 177.251 179.648 -2.397 RESID 73 (A): CA 52.041 52.041 54.880 -2.839 RESID 73 (A): CB 16.473 16.473 18.617 -2.144 RESID 73 (A): H 8.028 8.028 7.554 0.474 RESID 74 (L): N 117.010 117.010 118.166 -1.156 RESID 74 (L): HA 3.992 3.992 3.778 0.214 RESID 74 (L): C 176.643 176.643 179.291 -2.648 RESID 74 (L): CA 55.519 55.519 57.776 -2.257 RESID 74 (L): CB 39.698 39.698 40.856 -1.158 RESID 74 (L): H 8.397 8.397 7.695 0.702 RESID 75 (E): N 117.709 117.709 118.330 -0.621 RESID 75 (E): HA 4.109 4.109 3.730 0.379 RESID 75 (E): C 175.976 175.976 178.163 -2.187 RESID 75 (E): CA 55.916 55.916 58.745 -2.829 RESID 75 (E): CB 27.425 27.425 29.485 -2.060 RESID 75 (E): H 7.812 7.812 8.164 -0.352 RESID 76 (K): N 117.440 117.440 114.430 3.010 RESID 76 (K): HA 4.140 4.140 4.277 -0.137 RESID 76 (K): C 174.882 174.882 176.368 -1.486 RESID 76 (K): CA 55.187 55.187 56.330 -1.143 RESID 76 (K): CB 31.270 31.270 32.992 -1.722 RESID 76 (K): H 7.892 7.892 7.605 0.287 RESID 77 (Y): N 120.225 120.225 116.813 3.412 RESID 77 (Y): HA 4.044 4.044 4.256 -0.212 RESID 77 (Y): C 172.041 172.041 174.460 -2.419 RESID 77 (Y): CA 56.878 56.878 58.168 -1.290 RESID 77 (Y): CB 35.852 35.852 36.718 -0.866 RESID 77 (Y): H 8.149 8.149 7.103 1.046 RESID 78 (N): N 121.088 121.088 120.003 1.085 RESID 78 (N): HA 4.537 4.537 4.739 -0.202 RESID 78 (N): C 171.116 171.116 175.470 -4.354 RESID 78 (N): CA 49.866 49.866 52.785 -2.919 RESID 78 (N): CB 35.302 35.302 38.837 -3.535 RESID 78 (N): H 7.436 7.436 8.270 -0.834 RESID 79 (F): N 122.211 122.211 118.947 3.264 RESID 79 (F): C 171.220 171.220 173.682 -2.462 RESID 79 (F): CA 54.195 54.195 57.281 -3.086 RESID 79 (F): CB 35.969 35.969 38.010 -2.041 RESID 79 (F): H 7.901 7.901 8.584 -0.683 RESID 80 (P): HA 4.367 4.367 4.435 -0.068 RESID 80 (P): C 173.721 173.721 175.463 -1.742 RESID 80 (P): CA 60.634 60.634 63.377 -2.743 RESID 80 (P): CB 29.356 29.356 32.353 -2.998 RESID 81 (Q): N 120.432 120.432 119.105 1.327 RESID 81 (Q): HA 4.232 4.232 4.839 -0.607 RESID 81 (Q): C 172.475 172.475 174.060 -1.585 RESID 81 (Q): CA 53.216 53.216 54.729 -1.513 RESID 81 (Q): CB 26.823 26.823 31.292 -4.469 RESID 81 (Q): H 8.347 8.347 8.450 -0.103 N HA C CA CB H RESID 7 (I): -4.419 -0.233 -0.152 -0.411 -2.607 -1.212 RESID 8 (S): 2.627 0.136 -1.858 -2.333 -2.471 -0.395 RESID 9 (Q): -1.145 -0.143 -2.247 -2.429 -1.814 0.850 RESID 10 (L): 0.099 -0.049 -4.619 -1.766 -3.448 0.604 RESID 11 (Q): -2.640 -0.216 -2.989 -1.301 -7.651 -0.635 RESID 12 (Q): -2.717 -0.091 -1.996 -2.782 -3.183 -0.260 RESID 13 (C): 0.469 0.216 -2.209 -7.999 9.360 0.254 RESID 14 (C): -0.542 -0.112 -1.005 -3.664 3.395 0.908 RESID 15 (L): 2.683 0.043 -2.308 -2.710 -2.754 0.322 RESID 16 (T): -1.361 0.040 -2.382 -3.268 -2.184 -0.142 RESID 17 (L): -2.356 0.059 -1.426 -2.482 -3.937 -0.238 RESID 18 (R): -4.180 0.009 -2.538 -2.545 -2.759 -0.754 RESID 19 (T): 0.251 0.138 -2.708 -2.836 -2.110 0.062 RESID 20 (E): -3.411 -0.066 -2.999 -2.576 -3.103 -0.241 RESID 21 (G): -2.796 ----- -3.007 -2.526 ----- -0.052 RESID 22 (K): -1.814 -0.174 -1.769 -2.181 -3.504 0.037 RESID 23 (E): -0.304 ----- -3.275 -3.282 -3.208 ----- RESID 24 (P): ----- -0.005 -2.475 -2.663 -2.490 ----- RESID 25 (D): -2.067 -0.057 -4.154 -0.389 -1.589 -0.386 RESID 26 (I): -5.031 ----- -3.458 -3.090 -1.920 -0.042 RESID 27 (P): ----- 0.084 -4.034 -2.000 -2.472 ----- RESID 28 (L): 3.478 -0.086 -3.134 -3.528 -2.200 0.483 RESID 29 (Y): 2.447 0.429 -1.305 -1.907 -1.455 1.140 RESID 30 (K): -3.183 ----- -3.136 -2.839 -2.552 0.585 RESID 31 (T): ----- -0.546 ----- -0.396 ----- ----- RESID 32 (L): 5.452 -0.212 -2.959 -2.930 -2.467 0.599 RESID 33 (Q): -3.013 ----- -3.387 -2.473 -0.665 -0.456 RESID 34 (T): 6.888 -0.091 -2.991 -1.502 -2.384 0.153 RESID 35 (V): 1.943 -0.218 -1.826 -1.410 -2.581 -0.114 RESID 36 (G): 2.618 ----- -2.959 -2.867 ----- -0.273 RESID 39 (H): ----- 0.154 -1.563 -3.132 -3.499 ----- RESID 40 (A): 3.836 0.018 -5.271 -2.954 -4.521 -0.631 RESID 41 (R): 1.354 0.241 -1.614 -2.862 -1.345 -0.437 RESID 42 (T): 2.557 -0.822 -1.650 -0.224 -4.131 0.062 RESID 43 (Y): 7.724 -0.052 -2.793 -2.104 -4.625 0.323 RESID 44 (T): -1.410 0.155 -1.446 -2.700 -2.865 0.203 RESID 45 (V): 1.815 -0.439 -3.312 -1.442 -2.860 0.224 RESID 46 (A): -2.492 0.277 -3.639 -3.854 -0.578 1.117 RESID 47 (V): -4.707 0.760 -4.843 -6.293 -0.575 0.265 RESID 48 (Y): 0.357 0.644 -2.553 -3.766 -0.128 0.685 RESID 49 (F): -3.789 -0.056 -2.574 -3.438 -2.155 -0.253 RESID 50 (K): 2.252 -0.205 -2.671 -2.179 -3.780 0.403 RESID 51 (G): 1.525 ----- -2.920 -2.445 ----- 0.742 RESID 52 (E): 0.447 -0.170 -3.227 -2.953 -3.324 -0.617 RESID 53 (R): 3.107 ----- -2.459 -2.721 -3.328 0.044 RESID 54 (I): 7.646 -0.094 -2.765 -1.663 -2.198 0.748 RESID 55 (G): -0.242 ----- -2.078 -2.761 ----- -0.287 RESID 56 (C): 3.587 -0.242 -4.667 -2.919 8.469 1.452 RESID 57 (G): 3.607 ----- -3.630 -2.951 ----- 0.425 RESID 58 (K): -1.549 0.551 -1.345 -2.643 -1.416 0.278 RESID 59 (G): -1.320 ----- -3.880 -2.511 ----- 0.519 RESID 60 (P): ----- 0.515 -4.222 -2.483 -3.244 ----- RESID 61 (S): 1.100 ----- -3.479 -3.517 -2.719 -0.442 RESID 62 (K): ----- -0.838 -3.255 -2.246 -3.345 ----- RESID 63 (K): -1.338 -0.310 -3.049 -2.233 -2.394 -0.014 RESID 64 (Q): -0.493 -0.150 -2.523 -2.253 -1.595 -0.708 RESID 65 (A): 0.102 -0.339 -3.199 -1.969 -2.055 -0.159 RESID 66 (K): 1.029 -0.307 -3.672 -1.731 -1.846 0.674 RESID 67 (M): -1.079 -0.286 -2.847 -2.342 -2.225 0.224 RESID 68 (G): -0.960 ----- -1.884 -1.980 ----- 0.287 RESID 69 (A): 2.947 -0.150 -3.412 -2.361 -3.377 0.477 RESID 70 (A): -0.931 -0.080 -2.506 -2.216 -2.909 -0.361 RESID 71 (M): -2.610 0.023 -2.039 -2.294 -2.122 0.380 RESID 72 (D): 0.200 -0.059 -2.972 -2.910 -0.521 -0.056 RESID 73 (A): -2.851 -0.044 -2.397 -2.839 -2.144 0.474 RESID 74 (L): -1.156 0.214 -2.648 -2.257 -1.158 0.702 RESID 75 (E): -0.621 0.379 -2.187 -2.829 -2.060 -0.352 RESID 76 (K): 3.010 -0.137 -1.486 -1.143 -1.722 0.287 RESID 77 (Y): 3.412 -0.212 -2.419 -1.290 -0.866 1.046 RESID 78 (N): 1.085 -0.202 -4.354 -2.919 -3.535 -0.834 RESID 79 (F): 3.264 ----- -2.462 -3.086 -2.041 -0.683 RESID 80 (P): ----- -0.068 -1.742 -2.743 -2.998 ----- RESID 81 (Q): 1.327 -0.607 -1.585 -1.513 -4.469 -0.103 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 66 Average Difference: -0.268 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 68 Average Difference: 0.026 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.894 ppm Count: 73 Average Difference: 2.733 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 2.741 ppm Count: 74 Average Difference: 2.503 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 3.182 ppm Count: 66 Average Difference: 2.111 +/- 2.399 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 65 Average Difference: -0.106 +/- 0.543 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.509 -0.276 RESID 6 (P): C 174.849 174.849 178.079 -3.230 RESID 6 (P): CA 62.494 62.494 62.025 0.469 RESID 6 (P): CB 30.061 30.061 32.667 -2.606 RESID 7 (I): N 118.341 118.341 120.607 -2.266 RESID 7 (I): HA 3.556 3.556 3.835 -0.279 RESID 7 (I): C 177.294 177.294 177.318 -0.024 RESID 7 (I): CA 62.546 62.546 62.387 0.159 RESID 7 (I): CB 34.984 34.984 37.819 -2.835 RESID 7 (I): H 7.420 7.420 8.332 -0.912 RESID 8 (S): N 118.043 118.043 115.239 2.804 RESID 8 (S): HA 4.140 4.140 3.997 0.143 RESID 8 (S): C 174.216 174.216 176.180 -1.964 RESID 8 (S): CA 58.686 58.686 61.072 -2.386 RESID 8 (S): CB 59.913 59.913 62.429 -2.516 RESID 8 (S): H 7.867 7.867 8.320 -0.453 RESID 9 (Q): N 121.528 121.528 122.030 -0.502 RESID 9 (Q): HA 3.894 3.894 3.997 -0.103 RESID 9 (Q): C 175.750 175.750 177.983 -2.233 RESID 9 (Q): CA 56.418 56.418 59.047 -2.629 RESID 9 (Q): CB 26.763 26.763 28.557 -1.794 RESID 9 (Q): H 8.384 8.384 7.651 0.733 RESID 10 (L): N 120.026 120.026 119.856 0.170 RESID 10 (L): HA 3.903 3.903 3.871 0.032 RESID 10 (L): C 174.336 174.336 179.199 -4.863 RESID 10 (L): CA 55.816 55.816 57.527 -1.711 RESID 10 (L): CB 38.168 38.168 41.556 -3.388 RESID 10 (L): H 8.357 8.357 7.840 0.517 RESID 11 (Q): N 116.550 116.550 119.056 -2.506 RESID 11 (Q): HA 3.591 3.591 3.881 -0.290 RESID 11 (Q): C 175.196 175.196 178.267 -3.071 RESID 11 (Q): CA 57.729 57.729 59.032 -1.303 RESID 11 (Q): CB 20.954 20.954 28.209 -7.255 RESID 11 (Q): H 7.445 7.445 7.901 -0.456 RESID 12 (Q): N 116.948 116.948 119.638 -2.690 RESID 12 (Q): HA 3.940 3.940 3.964 -0.024 RESID 12 (Q): C 176.463 176.463 178.524 -2.061 RESID 12 (Q): CA 56.111 56.111 59.130 -3.019 RESID 12 (Q): CB 25.406 25.406 28.748 -3.342 RESID 12 (Q): H 8.159 8.159 8.473 -0.314 RESID 13 (C): N 119.104 119.104 119.140 -0.036 RESID 13 (C): HA 4.246 4.246 4.013 0.233 RESID 13 (C): C 174.884 174.884 176.696 -1.812 RESID 13 (C): CA 55.688 55.688 62.606 -6.918 RESID 13 (C): CB 36.819 36.819 27.783 9.036 RESID 13 (C): H 8.255 8.255 8.605 -0.350 RESID 14 (C): N 119.738 119.738 119.311 0.427 RESID 14 (C): HA 3.872 3.872 3.982 -0.110 RESID 14 (C): C 174.825 174.825 176.730 -1.905 RESID 14 (C): CA 59.649 59.649 63.461 -3.812 RESID 14 (C): CB 30.799 30.799 27.312 3.487 RESID 14 (C): H 8.472 8.472 8.485 -0.013 RESID 15 (L): N 120.206 120.206 120.204 0.002 RESID 15 (L): HA 4.164 4.164 4.053 0.112 RESID 15 (L): C 176.334 176.334 178.406 -2.072 RESID 15 (L): CA 55.008 55.008 58.076 -3.068 RESID 15 (L): CB 39.276 39.276 42.221 -2.945 RESID 15 (L): H 7.875 7.875 8.142 -0.267 RESID 16 (T): N 111.015 111.015 112.674 -1.659 RESID 16 (T): HA 4.188 4.188 4.284 -0.096 RESID 16 (T): C 172.543 172.543 174.762 -2.219 RESID 16 (T): CA 61.556 61.556 64.779 -3.223 RESID 16 (T): CB 67.074 67.074 69.877 -2.803 RESID 16 (T): H 7.636 7.636 7.821 -0.185 RESID 17 (L): N 121.097 121.097 121.195 -0.098 RESID 17 (L): HA 4.366 4.366 3.836 0.530 RESID 17 (L): C 174.215 174.215 175.118 -0.903 RESID 17 (L): CA 52.269 52.269 55.608 -3.339 RESID 17 (L): CB 39.018 39.018 41.385 -2.367 RESID 17 (L): H 7.364 7.364 7.887 -0.523 RESID 18 (R): N 120.709 120.709 123.881 -3.172 RESID 18 (R): HA 4.371 4.371 4.295 0.076 RESID 18 (R): C 173.362 173.362 176.088 -2.726 RESID 18 (R): CA 53.709 53.709 56.256 -2.547 RESID 18 (R): CB 28.038 28.038 29.576 -1.538 RESID 18 (R): H 7.555 7.555 8.476 -0.921 RESID 19 (T): N 118.668 118.668 119.707 -1.039 RESID 19 (T): HA 4.387 4.387 4.549 -0.162 RESID 19 (T): C 171.580 171.580 173.422 -1.842 RESID 19 (T): CA 58.936 58.936 61.527 -2.591 RESID 19 (T): CB 67.672 67.672 71.660 -3.988 RESID 19 (T): H 8.540 8.540 8.391 0.149 RESID 20 (E): N 124.039 124.039 126.439 -2.400 RESID 20 (E): HA 4.075 4.075 4.079 -0.004 RESID 20 (E): C 174.446 174.446 177.024 -2.578 RESID 20 (E): CA 54.949 54.949 57.154 -2.205 RESID 20 (E): CB 26.872 26.872 29.537 -2.665 RESID 20 (E): H 8.586 8.586 8.850 -0.264 RESID 21 (G): N 111.169 111.169 111.732 -0.563 RESID 21 (G): C 171.105 171.105 173.884 -2.779 RESID 21 (G): CA 42.662 42.662 44.942 -2.280 RESID 21 (G): H 8.552 8.552 8.759 -0.207 RESID 22 (K): N 119.376 119.376 121.625 -2.249 RESID 22 (K): HA 4.453 4.453 4.558 -0.105 RESID 22 (K): C 173.525 173.525 175.597 -2.072 RESID 22 (K): CA 52.416 52.416 55.293 -2.877 RESID 22 (K): CB 31.336 31.336 34.342 -3.006 RESID 22 (K): H 7.798 7.798 7.608 0.190 RESID 23 (E): N 122.631 122.631 124.493 -1.862 RESID 23 (E): C 172.069 172.069 175.176 -3.107 RESID 23 (E): CA 51.739 51.739 54.916 -3.176 RESID 23 (E): CB 26.486 26.486 29.324 -2.838 RESID 24 (P): HA 4.402 4.402 4.289 0.113 RESID 24 (P): C 173.547 173.547 176.597 -3.050 RESID 24 (P): CA 60.521 60.521 63.338 -2.817 RESID 24 (P): CB 29.522 29.522 31.977 -2.455 RESID 25 (D): N 121.674 121.674 123.819 -2.145 RESID 25 (D): HA 4.657 4.657 4.631 0.026 RESID 25 (D): C 171.891 171.891 175.770 -3.879 RESID 25 (D): CA 53.718 53.718 53.525 0.193 RESID 25 (D): CB 40.677 40.677 41.912 -1.235 RESID 25 (D): H 8.232 8.232 8.570 -0.338 RESID 26 (I): N 116.402 116.402 115.262 1.140 RESID 26 (I): C 171.291 171.291 173.853 -2.562 RESID 26 (I): CA 55.315 55.315 58.725 -3.410 RESID 26 (I): CB 37.365 37.365 37.092 0.273 RESID 26 (I): H 8.108 8.108 7.970 0.138 RESID 27 (P): HA 4.723 4.723 4.475 0.248 RESID 27 (P): C 172.234 172.234 176.055 -3.821 RESID 27 (P): CA 60.676 60.676 63.001 -2.325 RESID 27 (P): CB 29.510 29.510 32.373 -2.863 RESID 28 (L): N 124.504 124.504 126.899 -2.395 RESID 28 (L): HA 4.712 4.712 4.771 -0.059 RESID 28 (L): C 172.463 172.463 174.782 -2.319 RESID 28 (L): CA 50.999 50.999 54.958 -3.959 RESID 28 (L): CB 42.433 42.433 44.428 -1.995 RESID 28 (L): H 8.477 8.477 8.150 0.327 RESID 29 (Y): N 123.137 123.137 121.734 1.403 RESID 29 (Y): HA 5.285 5.285 4.984 0.301 RESID 29 (Y): C 173.614 173.614 174.499 -0.885 RESID 29 (Y): CA 54.959 54.959 56.266 -1.307 RESID 29 (Y): CB 37.328 37.328 39.207 -1.879 RESID 29 (Y): H 8.907 8.907 8.077 0.830 RESID 30 (K): N 122.426 122.426 126.499 -4.073 RESID 30 (K): C 172.500 172.500 175.119 -2.619 RESID 30 (K): CA 52.399 52.399 55.296 -2.897 RESID 30 (K): CB 34.086 34.086 34.953 -0.867 RESID 30 (K): H 9.344 9.344 8.457 0.887 RESID 31 (T): HA 4.510 4.510 4.473 0.037 RESID 31 (T): CA 60.787 60.787 62.625 -1.838 RESID 32 (L): N 129.198 129.198 123.051 6.147 RESID 32 (L): HA 4.440 4.440 4.583 -0.143 RESID 32 (L): C 174.368 174.368 177.383 -3.015 RESID 32 (L): CA 52.683 52.683 56.160 -3.477 RESID 32 (L): CB 40.207 40.207 42.954 -2.747 RESID 32 (L): H 9.019 9.019 8.982 0.037 RESID 33 (Q): N 115.992 115.992 116.672 -0.680 RESID 33 (Q): C 171.615 171.615 174.179 -2.564 RESID 33 (Q): CA 53.264 53.264 55.454 -2.190 RESID 33 (Q): CB 28.844 28.844 32.148 -3.304 RESID 33 (Q): H 7.689 7.689 7.921 -0.232 RESID 34 (T): N 119.608 119.608 119.409 0.199 RESID 34 (T): HA 4.489 4.489 4.921 -0.432 RESID 34 (T): C 170.622 170.622 173.558 -2.936 RESID 34 (T): CA 59.144 59.144 61.230 -2.086 RESID 34 (T): CB 67.805 67.805 69.759 -1.954 RESID 34 (T): H 8.345 8.345 8.268 0.077 RESID 35 (V): N 120.795 120.795 121.844 -1.049 RESID 35 (V): HA 4.492 4.492 4.677 -0.185 RESID 35 (V): C 172.242 172.242 174.136 -1.894 RESID 35 (V): CA 57.697 57.697 58.976 -1.279 RESID 35 (V): CB 32.804 32.804 35.358 -2.554 RESID 35 (V): H 8.134 8.134 8.785 -0.651 RESID 36 (G): N 110.608 110.608 109.205 1.403 RESID 36 (G): C 169.453 169.453 172.366 -2.913 RESID 36 (G): CA 41.094 41.094 43.762 -2.668 RESID 36 (G): H 8.229 8.229 8.553 -0.324 RESID 39 (H): HA 4.631 4.631 4.648 -0.017 RESID 39 (H): C 172.140 172.140 174.094 -1.954 RESID 39 (H): CA 53.584 53.584 55.109 -1.525 RESID 39 (H): CB 27.736 27.736 30.883 -3.147 RESID 40 (A): N 128.155 128.155 123.749 4.406 RESID 40 (A): HA 4.422 4.422 4.562 -0.140 RESID 40 (A): C 171.693 171.693 177.296 -5.603 RESID 40 (A): CA 48.979 48.979 51.580 -2.601 RESID 40 (A): CB 15.335 15.335 19.875 -4.540 RESID 40 (A): H 7.582 7.582 8.312 -0.730 RESID 41 (R): N 122.997 122.997 121.147 1.850 RESID 41 (R): HA 4.467 4.467 4.512 -0.045 RESID 41 (R): C 174.236 174.236 175.778 -1.542 RESID 41 (R): CA 52.715 52.715 55.969 -3.254 RESID 41 (R): CB 29.506 29.506 30.805 -1.299 RESID 41 (R): H 8.090 8.090 8.442 -0.352 RESID 42 (T): N 116.202 116.202 118.591 -2.389 RESID 42 (T): HA 4.448 4.448 5.033 -0.585 RESID 42 (T): C 171.192 171.192 173.049 -1.857 RESID 42 (T): CA 59.750 59.750 61.605 -1.855 RESID 42 (T): CB 67.917 67.917 71.371 -3.454 RESID 42 (T): H 8.572 8.572 8.853 -0.281 RESID 43 (Y): N 127.687 127.687 125.945 1.742 RESID 43 (Y): HA 4.719 4.719 4.611 0.108 RESID 43 (Y): C 172.160 172.160 174.894 -2.734 RESID 43 (Y): CA 54.921 54.921 57.550 -2.629 RESID 43 (Y): CB 38.220 38.220 40.528 -2.308 RESID 43 (Y): H 9.255 9.255 9.312 -0.057 RESID 44 (T): N 117.178 117.178 118.837 -1.659 RESID 44 (T): HA 5.162 5.162 4.980 0.182 RESID 44 (T): C 171.330 171.330 172.552 -1.222 RESID 44 (T): CA 59.299 59.299 61.849 -2.550 RESID 44 (T): CB 67.619 67.619 70.845 -3.226 RESID 44 (T): H 8.699 8.699 8.683 0.016 RESID 45 (V): N 128.199 128.199 125.759 2.440 RESID 45 (V): HA 4.177 4.177 4.546 -0.369 RESID 45 (V): C 169.635 169.635 172.593 -2.958 RESID 45 (V): CA 57.558 57.558 59.719 -2.161 RESID 45 (V): CB 32.829 32.829 35.111 -2.282 RESID 45 (V): H 9.331 9.331 8.741 0.590 RESID 46 (A): N 126.929 126.929 129.715 -2.786 RESID 46 (A): HA 5.260 5.260 4.918 0.342 RESID 46 (A): C 171.973 171.973 175.554 -3.581 RESID 46 (A): CA 46.865 46.865 50.825 -3.959 RESID 46 (A): CB 21.198 21.198 21.598 -0.400 RESID 46 (A): H 8.961 8.961 8.319 0.642 RESID 47 (V): N 118.914 118.914 123.655 -4.741 RESID 47 (V): HA 4.961 4.961 4.139 0.822 RESID 47 (V): C 170.285 170.285 174.811 -4.526 RESID 47 (V): CA 55.384 55.384 61.758 -6.375 RESID 47 (V): CB 32.098 32.098 33.358 -1.260 RESID 47 (V): H 8.248 8.248 8.459 -0.211 RESID 48 (Y): N 126.815 126.815 125.469 1.346 RESID 48 (Y): HA 5.217 5.217 4.888 0.329 RESID 48 (Y): C 172.504 172.504 175.194 -2.690 RESID 48 (Y): CA 53.610 53.610 56.751 -3.141 RESID 48 (Y): CB 40.339 40.339 39.474 0.865 RESID 48 (Y): H 9.274 9.274 8.558 0.716 RESID 49 (F): N 119.234 119.234 125.346 -6.112 RESID 49 (F): HA 4.766 4.766 4.838 -0.072 RESID 49 (F): C 172.390 172.390 175.872 -3.482 RESID 49 (F): CA 54.128 54.128 56.854 -2.726 RESID 49 (F): CB 40.240 40.240 40.863 -0.623 RESID 49 (F): H 9.024 9.024 9.553 -0.529 RESID 50 (K): N 128.064 128.064 127.358 0.706 RESID 50 (K): HA 3.502 3.502 3.715 -0.213 RESID 50 (K): C 173.659 173.659 176.147 -2.488 RESID 50 (K): CA 54.906 54.906 56.521 -1.615 RESID 50 (K): CB 26.726 26.726 29.954 -3.228 RESID 50 (K): H 9.035 9.035 9.017 0.018 RESID 51 (G): N 104.286 104.286 103.982 0.304 RESID 51 (G): C 170.970 170.970 173.904 -2.934 RESID 51 (G): CA 42.553 42.553 45.182 -2.629 RESID 51 (G): H 8.893 8.893 8.539 0.354 RESID 52 (E): N 121.087 121.087 119.557 1.530 RESID 52 (E): HA 4.617 4.617 4.670 -0.053 RESID 52 (E): C 172.477 172.477 174.850 -2.373 RESID 52 (E): CA 51.709 51.709 54.312 -2.603 RESID 52 (E): CB 29.248 29.248 33.018 -3.770 RESID 52 (E): H 7.710 7.710 7.912 -0.202 RESID 53 (R): N 126.720 126.720 127.599 -0.879 RESID 53 (R): C 173.977 173.977 175.976 -1.999 RESID 53 (R): CA 54.250 54.250 57.718 -3.468 RESID 53 (R): CB 27.373 27.373 30.381 -3.008 RESID 53 (R): H 8.919 8.919 8.967 -0.048 RESID 54 (I): N 122.215 122.215 125.946 -3.731 RESID 54 (I): HA 4.549 4.549 4.361 0.188 RESID 54 (I): C 172.161 172.161 173.682 -1.521 RESID 54 (I): CA 58.807 58.807 60.493 -1.686 RESID 54 (I): CB 37.207 37.207 40.473 -3.266 RESID 54 (I): H 8.920 8.920 8.156 0.764 RESID 55 (G): N 107.034 107.034 104.330 2.704 RESID 55 (G): C 169.649 169.649 171.461 -1.812 RESID 55 (G): CA 42.712 42.712 45.373 -2.661 RESID 55 (G): H 7.233 7.233 7.385 -0.152 RESID 56 (C): N 121.361 121.361 117.450 3.911 RESID 56 (C): HA 5.264 5.264 5.406 -0.142 RESID 56 (C): C 169.550 169.550 173.565 -4.015 RESID 56 (C): CA 53.638 53.638 56.221 -2.583 RESID 56 (C): CB 40.291 40.291 31.620 8.671 RESID 56 (C): H 9.739 9.739 8.422 1.317 RESID 57 (G): N 113.662 113.662 108.613 5.049 RESID 57 (G): C 168.036 168.036 171.395 -3.359 RESID 57 (G): CA 41.978 41.978 45.144 -3.166 RESID 57 (G): H 9.408 9.408 8.897 0.511 RESID 58 (K): N 117.565 117.565 118.604 -1.039 RESID 58 (K): HA 5.981 5.981 5.538 0.443 RESID 58 (K): C 174.185 174.185 174.859 -0.674 RESID 58 (K): CA 51.418 51.418 54.374 -2.956 RESID 58 (K): CB 34.533 34.533 36.292 -1.759 RESID 58 (K): H 8.427 8.427 8.310 0.117 RESID 59 (G): N 106.060 106.060 107.253 -1.193 RESID 59 (G): C 168.361 168.361 172.178 -3.817 RESID 59 (G): CA 43.281 43.281 45.515 -2.234 RESID 59 (G): H 8.534 8.534 8.246 0.288 RESID 60 (P): HA 5.242 5.242 4.918 0.324 RESID 60 (P): C 172.019 172.019 176.175 -4.156 RESID 60 (P): CA 61.161 61.161 63.367 -2.206 RESID 60 (P): CB 29.185 29.185 32.303 -3.118 RESID 61 (S): N 110.749 110.749 111.337 -0.588 RESID 61 (S): C 170.857 170.857 174.633 -3.776 RESID 61 (S): CA 53.387 53.387 56.725 -3.338 RESID 61 (S): CB 63.795 63.795 65.799 -2.004 RESID 61 (S): H 7.289 7.289 7.408 -0.119 RESID 62 (K): HA 3.155 3.155 3.943 -0.788 RESID 62 (K): C 175.308 175.308 178.376 -3.068 RESID 62 (K): CA 57.915 57.915 59.844 -1.929 RESID 62 (K): CB 28.989 28.989 32.371 -3.382 RESID 63 (K): N 118.188 118.188 119.099 -0.911 RESID 63 (K): HA 3.709 3.709 3.919 -0.210 RESID 63 (K): C 175.856 175.856 178.880 -3.024 RESID 63 (K): CA 57.097 57.097 59.754 -2.657 RESID 63 (K): CB 29.746 29.746 32.129 -2.383 RESID 63 (K): H 8.246 8.246 7.615 0.631 RESID 64 (Q): N 116.733 116.733 118.977 -2.244 RESID 64 (Q): HA 3.927 3.927 4.095 -0.168 RESID 64 (Q): C 176.277 176.277 177.978 -1.701 RESID 64 (Q): CA 56.240 56.240 58.663 -2.423 RESID 64 (Q): CB 26.506 26.506 28.480 -1.974 RESID 64 (Q): H 7.701 7.701 7.710 -0.009 RESID 65 (A): N 123.381 123.381 122.432 0.949 RESID 65 (A): HA 3.726 3.726 4.018 -0.292 RESID 65 (A): C 175.750 175.750 179.583 -3.833 RESID 65 (A): CA 53.009 53.009 55.331 -2.322 RESID 65 (A): CB 16.089 16.089 18.311 -2.222 RESID 65 (A): H 7.933 7.933 7.716 0.217 RESID 66 (K): N 118.715 118.715 118.972 -0.257 RESID 66 (K): HA 3.626 3.626 3.942 -0.316 RESID 66 (K): C 175.275 175.275 178.794 -3.519 RESID 66 (K): CA 57.658 57.658 59.392 -1.734 RESID 66 (K): CB 30.268 30.268 32.288 -2.021 RESID 66 (K): H 8.353 8.353 8.205 0.148 RESID 67 (M): N 117.211 117.211 119.543 -2.332 RESID 67 (M): HA 3.821 3.821 4.132 -0.311 RESID 67 (M): C 175.660 175.660 178.316 -2.656 RESID 67 (M): CA 56.845 56.845 58.006 -1.161 RESID 67 (M): CB 29.950 29.950 32.129 -2.179 RESID 67 (M): H 8.011 8.011 7.814 0.197 RESID 68 (G): N 105.985 105.985 106.206 -0.221 RESID 68 (G): C 173.545 173.545 175.612 -2.067 RESID 68 (G): CA 44.643 44.643 46.686 -2.043 RESID 68 (G): H 8.094 8.094 8.063 0.031 RESID 69 (A): N 127.579 127.579 125.151 2.428 RESID 69 (A): HA 3.841 3.841 4.128 -0.287 RESID 69 (A): C 175.840 175.840 179.260 -3.420 RESID 69 (A): CA 52.512 52.512 55.009 -2.497 RESID 69 (A): CB 15.069 15.069 18.393 -3.324 RESID 69 (A): H 8.437 8.437 8.392 0.045 RESID 70 (A): N 119.968 119.968 121.084 -1.116 RESID 70 (A): HA 4.003 4.003 3.928 0.075 RESID 70 (A): C 176.847 176.847 179.133 -2.286 RESID 70 (A): CA 52.759 52.759 54.947 -2.188 RESID 70 (A): CB 15.297 15.297 18.378 -3.081 RESID 70 (A): H 8.219 8.219 8.152 0.067 RESID 71 (M): N 115.754 115.754 118.153 -2.399 RESID 71 (M): HA 4.010 4.010 4.027 -0.017 RESID 71 (M): C 175.596 175.596 177.535 -1.939 RESID 71 (M): CA 56.613 56.613 58.827 -2.214 RESID 71 (M): CB 30.407 30.407 32.550 -2.143 RESID 71 (M): H 8.294 8.294 8.089 0.205 RESID 72 (D): N 120.287 120.287 120.457 -0.170 RESID 72 (D): HA 4.389 4.389 4.301 0.088 RESID 72 (D): C 175.052 175.052 178.146 -3.094 RESID 72 (D): CA 54.995 54.995 57.661 -2.666 RESID 72 (D): CB 40.461 40.461 40.969 -0.508 RESID 72 (D): H 8.045 8.045 8.394 -0.349 RESID 73 (A): N 119.640 119.640 122.827 -3.187 RESID 73 (A): HA 4.188 4.188 4.230 -0.042 RESID 73 (A): C 177.251 177.251 179.747 -2.496 RESID 73 (A): CA 52.041 52.041 54.787 -2.746 RESID 73 (A): CB 16.473 16.473 18.519 -2.046 RESID 73 (A): H 8.028 8.028 7.586 0.442 RESID 74 (L): N 117.010 117.010 119.649 -2.639 RESID 74 (L): HA 3.992 3.992 3.766 0.226 RESID 74 (L): C 176.643 176.643 178.434 -1.791 RESID 74 (L): CA 55.519 55.519 57.974 -2.455 RESID 74 (L): CB 39.698 39.698 41.558 -1.860 RESID 74 (L): H 8.397 8.397 7.931 0.466 RESID 75 (E): N 117.709 117.709 117.680 0.029 RESID 75 (E): HA 4.109 4.109 4.119 -0.010 RESID 75 (E): C 175.976 175.976 178.330 -2.354 RESID 75 (E): CA 55.916 55.916 58.666 -2.750 RESID 75 (E): CB 27.425 27.425 29.875 -2.450 RESID 75 (E): H 7.812 7.812 8.122 -0.310 RESID 76 (K): N 117.440 117.440 117.886 -0.446 RESID 76 (K): HA 4.140 4.140 4.181 -0.041 RESID 76 (K): C 174.882 174.882 176.333 -1.451 RESID 76 (K): CA 55.187 55.187 56.560 -1.373 RESID 76 (K): CB 31.270 31.270 33.231 -1.961 RESID 76 (K): H 7.892 7.892 7.532 0.360 RESID 77 (Y): N 120.225 120.225 117.157 3.068 RESID 77 (Y): HA 4.044 4.044 4.094 -0.050 RESID 77 (Y): C 172.041 172.041 174.051 -2.010 RESID 77 (Y): CA 56.878 56.878 58.509 -1.631 RESID 77 (Y): CB 35.852 35.852 38.566 -2.714 RESID 77 (Y): H 8.149 8.149 8.094 0.055 RESID 78 (N): N 121.088 121.088 121.367 -0.279 RESID 78 (N): HA 4.537 4.537 4.839 -0.302 RESID 78 (N): C 171.116 171.116 174.145 -3.029 RESID 78 (N): CA 49.866 49.866 53.411 -3.545 RESID 78 (N): CB 35.302 35.302 38.933 -3.631 RESID 78 (N): H 7.436 7.436 8.302 -0.866 RESID 79 (F): N 122.211 122.211 121.606 0.605 RESID 79 (F): C 171.220 171.220 174.214 -2.994 RESID 79 (F): CA 54.195 54.195 56.662 -2.467 RESID 79 (F): CB 35.969 35.969 39.539 -3.570 RESID 79 (F): H 7.901 7.901 8.451 -0.550 RESID 80 (P): HA 4.367 4.367 4.339 0.028 RESID 80 (P): C 173.721 173.721 176.728 -3.007 RESID 80 (P): CA 60.634 60.634 64.663 -4.029 RESID 80 (P): CB 29.356 29.356 31.967 -2.611 RESID 81 (Q): N 120.432 120.432 116.319 4.113 RESID 81 (Q): HA 4.232 4.232 4.195 0.037 RESID 81 (Q): C 172.475 172.475 175.475 -3.000 RESID 81 (Q): CA 53.216 53.216 57.309 -4.093 RESID 81 (Q): CB 26.823 26.823 26.615 0.208 RESID 81 (Q): H 8.347 8.347 8.684 -0.337 N HA C CA CB H RESID 7 (I): -2.266 -0.279 -0.024 0.159 -2.835 -0.912 RESID 8 (S): 2.804 0.143 -1.964 -2.386 -2.516 -0.453 RESID 9 (Q): -0.502 -0.103 -2.233 -2.629 -1.794 0.733 RESID 10 (L): 0.170 0.032 -4.863 -1.711 -3.388 0.517 RESID 11 (Q): -2.506 -0.290 -3.071 -1.303 -7.255 -0.456 RESID 12 (Q): -2.690 -0.024 -2.061 -3.019 -3.342 -0.314 RESID 13 (C): -0.036 0.233 -1.812 -6.918 9.036 -0.350 RESID 14 (C): 0.427 -0.110 -1.905 -3.812 3.487 -0.013 RESID 15 (L): 0.002 0.112 -2.072 -3.068 -2.945 -0.267 RESID 16 (T): -1.659 -0.096 -2.219 -3.223 -2.803 -0.185 RESID 17 (L): -0.098 0.530 -0.903 -3.339 -2.367 -0.523 RESID 18 (R): -3.172 0.076 -2.726 -2.547 -1.538 -0.921 RESID 19 (T): -1.039 -0.162 -1.842 -2.591 -3.988 0.149 RESID 20 (E): -2.400 -0.004 -2.578 -2.205 -2.665 -0.264 RESID 21 (G): -0.563 ----- -2.779 -2.280 ----- -0.207 RESID 22 (K): -2.249 -0.105 -2.072 -2.877 -3.006 0.190 RESID 23 (E): -1.862 ----- -3.107 -3.176 -2.838 ----- RESID 24 (P): ----- 0.113 -3.050 -2.817 -2.455 ----- RESID 25 (D): -2.145 0.026 -3.879 0.193 -1.235 -0.338 RESID 26 (I): 1.140 ----- -2.562 -3.410 0.273 0.138 RESID 27 (P): ----- 0.248 -3.821 -2.325 -2.863 ----- RESID 28 (L): -2.395 -0.059 -2.319 -3.959 -1.995 0.327 RESID 29 (Y): 1.403 0.301 -0.885 -1.307 -1.879 0.830 RESID 30 (K): -4.073 ----- -2.619 -2.897 -0.867 0.887 RESID 31 (T): ----- 0.037 ----- -1.838 ----- ----- RESID 32 (L): 6.147 -0.143 -3.015 -3.477 -2.747 0.037 RESID 33 (Q): -0.680 ----- -2.564 -2.190 -3.304 -0.232 RESID 34 (T): 0.199 -0.432 -2.936 -2.086 -1.954 0.077 RESID 35 (V): -1.049 -0.185 -1.894 -1.279 -2.554 -0.651 RESID 36 (G): 1.403 ----- -2.913 -2.668 ----- -0.324 RESID 39 (H): ----- -0.017 -1.954 -1.525 -3.147 ----- RESID 40 (A): 4.406 -0.140 -5.603 -2.601 -4.540 -0.730 RESID 41 (R): 1.850 -0.045 -1.542 -3.254 -1.299 -0.352 RESID 42 (T): -2.389 -0.585 -1.857 -1.855 -3.454 -0.281 RESID 43 (Y): 1.742 0.108 -2.734 -2.629 -2.308 -0.057 RESID 44 (T): -1.659 0.182 -1.222 -2.550 -3.226 0.016 RESID 45 (V): 2.440 -0.369 -2.958 -2.161 -2.282 0.590 RESID 46 (A): -2.786 0.342 -3.581 -3.959 -0.400 0.642 RESID 47 (V): -4.741 0.822 -4.526 -6.375 -1.260 -0.211 RESID 48 (Y): 1.346 0.329 -2.690 -3.141 0.865 0.716 RESID 49 (F): -6.112 -0.072 -3.482 -2.726 -0.623 -0.529 RESID 50 (K): 0.706 -0.213 -2.488 -1.615 -3.228 0.018 RESID 51 (G): 0.304 ----- -2.934 -2.629 ----- 0.354 RESID 52 (E): 1.530 -0.053 -2.373 -2.603 -3.770 -0.202 RESID 53 (R): -0.879 ----- -1.999 -3.468 -3.008 -0.048 RESID 54 (I): -3.731 0.188 -1.521 -1.686 -3.266 0.764 RESID 55 (G): 2.704 ----- -1.812 -2.661 ----- -0.152 RESID 56 (C): 3.911 -0.142 -4.015 -2.583 8.671 1.317 RESID 57 (G): 5.049 ----- -3.359 -3.166 ----- 0.511 RESID 58 (K): -1.039 0.443 -0.674 -2.956 -1.759 0.117 RESID 59 (G): -1.193 ----- -3.817 -2.234 ----- 0.288 RESID 60 (P): ----- 0.324 -4.156 -2.206 -3.118 ----- RESID 61 (S): -0.588 ----- -3.776 -3.338 -2.004 -0.119 RESID 62 (K): ----- -0.788 -3.068 -1.929 -3.382 ----- RESID 63 (K): -0.911 -0.210 -3.024 -2.657 -2.383 0.631 RESID 64 (Q): -2.244 -0.168 -1.701 -2.423 -1.974 -0.009 RESID 65 (A): 0.949 -0.292 -3.833 -2.322 -2.222 0.217 RESID 66 (K): -0.257 -0.316 -3.519 -1.734 -2.021 0.148 RESID 67 (M): -2.332 -0.311 -2.656 -1.161 -2.179 0.197 RESID 68 (G): -0.221 ----- -2.067 -2.043 ----- 0.031 RESID 69 (A): 2.428 -0.287 -3.420 -2.497 -3.324 0.045 RESID 70 (A): -1.116 0.075 -2.286 -2.188 -3.081 0.067 RESID 71 (M): -2.399 -0.017 -1.939 -2.214 -2.143 0.205 RESID 72 (D): -0.170 0.088 -3.094 -2.666 -0.508 -0.349 RESID 73 (A): -3.187 -0.042 -2.496 -2.746 -2.046 0.442 RESID 74 (L): -2.639 0.226 -1.791 -2.455 -1.860 0.466 RESID 75 (E): 0.029 -0.010 -2.354 -2.750 -2.450 -0.310 RESID 76 (K): -0.446 -0.041 -1.451 -1.373 -1.961 0.360 RESID 77 (Y): 3.068 -0.050 -2.010 -1.631 -2.714 0.055 RESID 78 (N): -0.279 -0.302 -3.029 -3.545 -3.631 -0.866 RESID 79 (F): 0.605 ----- -2.994 -2.467 -3.570 -0.550 RESID 80 (P): ----- 0.028 -3.007 -4.029 -2.611 ----- RESID 81 (Q): 4.113 0.037 -3.000 -4.093 0.208 -0.337 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 66 Average Difference: 0.331 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 68 Average Difference: 0.007 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 2.795 ppm Count: 73 Average Difference: 2.626 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 2.790 ppm Count: 74 Average Difference: 2.559 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 3.097 ppm Count: 66 Average Difference: 1.999 +/- 2.384 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 65 Average Difference: -0.009 +/- 0.462 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.495 -0.262 RESID 6 (P): C 174.849 174.849 177.841 -2.992 RESID 6 (P): CA 62.494 62.494 62.236 0.258 RESID 6 (P): CB 30.061 30.061 32.638 -2.577 RESID 7 (I): N 118.341 118.341 120.438 -2.097 RESID 7 (I): HA 3.556 3.556 3.782 -0.226 RESID 7 (I): C 177.294 177.294 177.348 -0.054 RESID 7 (I): CA 62.546 62.546 62.589 -0.043 RESID 7 (I): CB 34.984 34.984 37.314 -2.330 RESID 7 (I): H 7.420 7.420 8.747 -1.327 RESID 8 (S): N 118.043 118.043 115.179 2.864 RESID 8 (S): HA 4.140 4.140 4.001 0.139 RESID 8 (S): C 174.216 174.216 176.202 -1.986 RESID 8 (S): CA 58.686 58.686 61.161 -2.475 RESID 8 (S): CB 59.913 59.913 62.338 -2.425 RESID 8 (S): H 7.867 7.867 8.343 -0.476 RESID 9 (Q): N 121.528 121.528 121.839 -0.311 RESID 9 (Q): HA 3.894 3.894 4.004 -0.110 RESID 9 (Q): C 175.750 175.750 177.943 -2.193 RESID 9 (Q): CA 56.418 56.418 58.801 -2.383 RESID 9 (Q): CB 26.763 26.763 28.731 -1.968 RESID 9 (Q): H 8.384 8.384 7.656 0.728 RESID 10 (L): N 120.026 120.026 119.799 0.227 RESID 10 (L): HA 3.903 3.903 4.070 -0.167 RESID 10 (L): C 174.336 174.336 178.928 -4.592 RESID 10 (L): CA 55.816 55.816 57.499 -1.683 RESID 10 (L): CB 38.168 38.168 41.562 -3.394 RESID 10 (L): H 8.357 8.357 7.619 0.738 RESID 11 (Q): N 116.550 116.550 116.588 -0.038 RESID 11 (Q): HA 3.591 3.591 3.816 -0.225 RESID 11 (Q): C 175.196 175.196 178.443 -3.247 RESID 11 (Q): CA 57.729 57.729 58.374 -0.645 RESID 11 (Q): CB 20.954 20.954 27.603 -6.649 RESID 11 (Q): H 7.445 7.445 8.174 -0.729 RESID 12 (Q): N 116.948 116.948 119.825 -2.877 RESID 12 (Q): HA 3.940 3.940 4.044 -0.104 RESID 12 (Q): C 176.463 176.463 178.314 -1.851 RESID 12 (Q): CA 56.111 56.111 59.027 -2.916 RESID 12 (Q): CB 25.406 25.406 28.189 -2.783 RESID 12 (Q): H 8.159 8.159 7.842 0.317 RESID 13 (C): N 119.104 119.104 118.154 0.950 RESID 13 (C): HA 4.246 4.246 4.223 0.023 RESID 13 (C): C 174.884 174.884 177.451 -2.567 RESID 13 (C): CA 55.688 55.688 63.289 -7.601 RESID 13 (C): CB 36.819 36.819 26.858 9.961 RESID 13 (C): H 8.255 8.255 7.893 0.362 RESID 14 (C): N 119.738 119.738 119.718 0.020 RESID 14 (C): HA 3.872 3.872 3.957 -0.085 RESID 14 (C): C 174.825 174.825 176.603 -1.778 RESID 14 (C): CA 59.649 59.649 63.057 -3.408 RESID 14 (C): CB 30.799 30.799 27.588 3.211 RESID 14 (C): H 8.472 8.472 7.398 1.074 RESID 15 (L): N 120.206 120.206 119.271 0.935 RESID 15 (L): HA 4.164 4.164 3.764 0.400 RESID 15 (L): C 176.334 176.334 178.238 -1.904 RESID 15 (L): CA 55.008 55.008 57.718 -2.710 RESID 15 (L): CB 39.276 39.276 42.106 -2.830 RESID 15 (L): H 7.875 7.875 8.291 -0.416 RESID 16 (T): N 111.015 111.015 107.869 3.146 RESID 16 (T): HA 4.188 4.188 4.103 0.085 RESID 16 (T): C 172.543 172.543 175.510 -2.967 RESID 16 (T): CA 61.556 61.556 62.977 -1.421 RESID 16 (T): CB 67.074 67.074 69.993 -2.919 RESID 16 (T): H 7.636 7.636 7.415 0.221 RESID 17 (L): N 121.097 121.097 122.688 -1.591 RESID 17 (L): HA 4.366 4.366 3.958 0.408 RESID 17 (L): C 174.215 174.215 175.693 -1.478 RESID 17 (L): CA 52.269 52.269 55.222 -2.953 RESID 17 (L): CB 39.018 39.018 41.298 -2.280 RESID 17 (L): H 7.364 7.364 7.675 -0.311 RESID 18 (R): N 120.709 120.709 122.965 -2.256 RESID 18 (R): HA 4.371 4.371 4.313 0.058 RESID 18 (R): C 173.362 173.362 175.727 -2.365 RESID 18 (R): CA 53.709 53.709 57.011 -3.303 RESID 18 (R): CB 28.038 28.038 30.634 -2.595 RESID 18 (R): H 7.555 7.555 8.264 -0.709 RESID 19 (T): N 118.668 118.668 120.436 -1.768 RESID 19 (T): HA 4.387 4.387 4.545 -0.158 RESID 19 (T): C 171.580 171.580 173.467 -1.887 RESID 19 (T): CA 58.936 58.936 61.753 -2.817 RESID 19 (T): CB 67.672 67.672 71.176 -3.504 RESID 19 (T): H 8.540 8.540 8.452 0.088 RESID 20 (E): N 124.039 124.039 126.345 -2.306 RESID 20 (E): HA 4.075 4.075 4.093 -0.018 RESID 20 (E): C 174.446 174.446 177.598 -3.152 RESID 20 (E): CA 54.949 54.949 57.610 -2.661 RESID 20 (E): CB 26.872 26.872 29.887 -3.015 RESID 20 (E): H 8.586 8.586 8.869 -0.283 RESID 21 (G): N 111.169 111.169 112.246 -1.077 RESID 21 (G): C 171.105 171.105 173.720 -2.615 RESID 21 (G): CA 42.662 42.662 45.011 -2.349 RESID 21 (G): H 8.552 8.552 8.751 -0.199 RESID 22 (K): N 119.376 119.376 121.382 -2.006 RESID 22 (K): HA 4.453 4.453 4.554 -0.101 RESID 22 (K): C 173.525 173.525 174.749 -1.224 RESID 22 (K): CA 52.416 52.416 55.482 -3.066 RESID 22 (K): CB 31.336 31.336 34.708 -3.372 RESID 22 (K): H 7.798 7.798 7.633 0.165 RESID 23 (E): N 122.631 122.631 126.493 -3.862 RESID 23 (E): C 172.069 172.069 175.322 -3.253 RESID 23 (E): CA 51.739 51.739 54.188 -2.449 RESID 23 (E): CB 26.486 26.486 30.110 -3.624 RESID 24 (P): HA 4.402 4.402 4.545 -0.143 RESID 24 (P): C 173.547 173.547 176.099 -2.552 RESID 24 (P): CA 60.521 60.521 62.718 -2.197 RESID 24 (P): CB 29.522 29.522 32.502 -2.980 RESID 25 (D): N 121.674 121.674 121.865 -0.191 RESID 25 (D): HA 4.657 4.657 4.685 -0.028 RESID 25 (D): C 171.891 171.891 175.782 -3.891 RESID 25 (D): CA 53.718 53.718 53.874 -0.156 RESID 25 (D): CB 40.677 40.677 41.878 -1.201 RESID 25 (D): H 8.232 8.232 8.361 -0.129 RESID 26 (I): N 116.402 116.402 121.536 -5.134 RESID 26 (I): C 171.291 171.291 174.319 -3.028 RESID 26 (I): CA 55.315 55.315 57.145 -1.830 RESID 26 (I): CB 37.365 37.365 37.546 -0.181 RESID 26 (I): H 8.108 8.108 8.231 -0.123 RESID 27 (P): HA 4.723 4.723 4.198 0.525 RESID 27 (P): C 172.234 172.234 175.617 -3.383 RESID 27 (P): CA 60.676 60.676 62.030 -1.354 RESID 27 (P): CB 29.510 29.510 32.159 -2.649 RESID 28 (L): N 124.504 124.504 123.988 0.516 RESID 28 (L): HA 4.712 4.712 4.653 0.059 RESID 28 (L): C 172.463 172.463 175.133 -2.670 RESID 28 (L): CA 50.999 50.999 54.383 -3.384 RESID 28 (L): CB 42.433 42.433 46.050 -3.617 RESID 28 (L): H 8.477 8.477 7.773 0.704 RESID 29 (Y): N 123.137 123.137 121.148 1.989 RESID 29 (Y): HA 5.285 5.285 4.748 0.537 RESID 29 (Y): C 173.614 173.614 174.975 -1.361 RESID 29 (Y): CA 54.959 54.959 56.080 -1.121 RESID 29 (Y): CB 37.328 37.328 39.060 -1.732 RESID 29 (Y): H 8.907 8.907 8.223 0.684 RESID 30 (K): N 122.426 122.426 125.445 -3.019 RESID 30 (K): C 172.500 172.500 175.502 -3.002 RESID 30 (K): CA 52.399 52.399 55.106 -2.707 RESID 30 (K): CB 34.086 34.086 35.178 -1.092 RESID 30 (K): H 9.344 9.344 8.979 0.365 RESID 31 (T): HA 4.510 4.510 4.943 -0.433 RESID 31 (T): CA 60.787 60.787 62.954 -2.167 RESID 32 (L): N 129.198 129.198 122.787 6.411 RESID 32 (L): HA 4.440 4.440 4.713 -0.273 RESID 32 (L): C 174.368 174.368 176.638 -2.270 RESID 32 (L): CA 52.683 52.683 56.049 -3.366 RESID 32 (L): CB 40.207 40.207 43.359 -3.152 RESID 32 (L): H 9.019 9.019 8.508 0.511 RESID 33 (Q): N 115.992 115.992 113.714 2.278 RESID 33 (Q): C 171.615 171.615 173.797 -2.182 RESID 33 (Q): CA 53.264 53.264 54.635 -1.371 RESID 33 (Q): CB 28.844 28.844 30.995 -2.151 RESID 33 (Q): H 7.689 7.689 8.176 -0.487 RESID 34 (T): N 119.608 119.608 113.546 6.062 RESID 34 (T): HA 4.489 4.489 4.948 -0.459 RESID 34 (T): C 170.622 170.622 173.758 -3.136 RESID 34 (T): CA 59.144 59.144 60.857 -1.713 RESID 34 (T): CB 67.805 67.805 69.983 -2.178 RESID 34 (T): H 8.345 8.345 8.421 -0.076 RESID 35 (V): N 120.795 120.795 123.414 -2.619 RESID 35 (V): HA 4.492 4.492 4.420 0.072 RESID 35 (V): C 172.242 172.242 174.415 -2.173 RESID 35 (V): CA 57.697 57.697 60.827 -3.130 RESID 35 (V): CB 32.804 32.804 34.892 -2.088 RESID 35 (V): H 8.134 8.134 8.436 -0.302 RESID 36 (G): N 110.608 110.608 112.110 -1.502 RESID 36 (G): C 169.453 169.453 173.567 -4.114 RESID 36 (G): CA 41.094 41.094 45.089 -3.995 RESID 36 (G): H 8.229 8.229 8.624 -0.395 RESID 39 (H): HA 4.631 4.631 4.197 0.434 RESID 39 (H): C 172.140 172.140 174.509 -2.369 RESID 39 (H): CA 53.584 53.584 57.714 -4.130 RESID 39 (H): CB 27.736 27.736 29.410 -1.673 RESID 40 (A): N 128.155 128.155 126.986 1.169 RESID 40 (A): HA 4.422 4.422 4.382 0.040 RESID 40 (A): C 171.693 171.693 177.440 -5.747 RESID 40 (A): CA 48.979 48.979 52.012 -3.033 RESID 40 (A): CB 15.335 15.335 19.788 -4.453 RESID 40 (A): H 7.582 7.582 8.311 -0.729 RESID 41 (R): N 122.997 122.997 121.701 1.296 RESID 41 (R): HA 4.467 4.467 4.801 -0.334 RESID 41 (R): C 174.236 174.236 176.496 -2.260 RESID 41 (R): CA 52.715 52.715 55.707 -2.992 RESID 41 (R): CB 29.506 29.506 31.513 -2.007 RESID 41 (R): H 8.090 8.090 8.324 -0.234 RESID 42 (T): N 116.202 116.202 111.582 4.620 RESID 42 (T): HA 4.448 4.448 5.155 -0.707 RESID 42 (T): C 171.192 171.192 173.389 -2.197 RESID 42 (T): CA 59.750 59.750 59.947 -0.197 RESID 42 (T): CB 67.917 67.917 71.721 -3.804 RESID 42 (T): H 8.572 8.572 8.250 0.322 RESID 43 (Y): N 127.687 127.687 121.641 6.046 RESID 43 (Y): HA 4.719 4.719 4.777 -0.058 RESID 43 (Y): C 172.160 172.160 175.699 -3.539 RESID 43 (Y): CA 54.921 54.921 57.183 -2.262 RESID 43 (Y): CB 38.220 38.220 41.022 -2.802 RESID 43 (Y): H 9.255 9.255 8.898 0.357 RESID 44 (T): N 117.178 117.178 114.418 2.760 RESID 44 (T): HA 5.162 5.162 4.628 0.534 RESID 44 (T): C 171.330 171.330 173.823 -2.493 RESID 44 (T): CA 59.299 59.299 61.299 -2.000 RESID 44 (T): CB 67.619 67.619 69.841 -2.221 RESID 44 (T): H 8.699 8.699 8.525 0.174 RESID 45 (V): N 128.199 128.199 125.604 2.595 RESID 45 (V): HA 4.177 4.177 4.463 -0.286 RESID 45 (V): C 169.635 169.635 173.762 -4.127 RESID 45 (V): CA 57.558 57.558 61.555 -3.997 RESID 45 (V): CB 32.829 32.829 35.521 -2.692 RESID 45 (V): H 9.331 9.331 8.302 1.029 RESID 46 (A): N 126.929 126.929 129.495 -2.566 RESID 46 (A): HA 5.260 5.260 5.092 0.168 RESID 46 (A): C 171.973 171.973 175.869 -3.896 RESID 46 (A): CA 46.865 46.865 50.984 -4.119 RESID 46 (A): CB 21.198 21.198 21.632 -0.434 RESID 46 (A): H 8.961 8.961 8.238 0.723 RESID 47 (V): N 118.914 118.914 125.413 -6.499 RESID 47 (V): HA 4.961 4.961 4.385 0.576 RESID 47 (V): C 170.285 170.285 175.231 -4.946 RESID 47 (V): CA 55.384 55.384 61.922 -6.538 RESID 47 (V): CB 32.098 32.098 33.327 -1.229 RESID 47 (V): H 8.248 8.248 8.656 -0.408 RESID 48 (Y): N 126.815 126.815 124.357 2.458 RESID 48 (Y): HA 5.217 5.217 5.271 -0.054 RESID 48 (Y): C 172.504 172.504 173.632 -1.128 RESID 48 (Y): CA 53.610 53.610 55.023 -1.413 RESID 48 (Y): CB 40.339 40.339 41.551 -1.212 RESID 48 (Y): H 9.274 9.274 8.072 1.202 RESID 49 (F): N 119.234 119.234 122.484 -3.250 RESID 49 (F): HA 4.766 4.766 4.779 -0.013 RESID 49 (F): C 172.390 172.390 175.349 -2.959 RESID 49 (F): CA 54.128 54.128 57.629 -3.501 RESID 49 (F): CB 40.240 40.240 42.764 -2.524 RESID 49 (F): H 9.024 9.024 9.297 -0.273 RESID 50 (K): N 128.064 128.064 126.767 1.297 RESID 50 (K): HA 3.502 3.502 3.738 -0.236 RESID 50 (K): C 173.659 173.659 176.078 -2.419 RESID 50 (K): CA 54.906 54.906 56.894 -1.988 RESID 50 (K): CB 26.726 26.726 31.200 -4.473 RESID 50 (K): H 9.035 9.035 8.706 0.329 RESID 51 (G): N 104.286 104.286 102.749 1.537 RESID 51 (G): C 170.970 170.970 173.236 -2.266 RESID 51 (G): CA 42.553 42.553 44.930 -2.377 RESID 51 (G): H 8.893 8.893 8.287 0.606 RESID 52 (E): N 121.087 121.087 119.436 1.651 RESID 52 (E): HA 4.617 4.617 4.625 -0.008 RESID 52 (E): C 172.477 172.477 175.598 -3.121 RESID 52 (E): CA 51.709 51.709 54.639 -2.930 RESID 52 (E): CB 29.248 29.248 33.078 -3.830 RESID 52 (E): H 7.710 7.710 7.694 0.016 RESID 53 (R): N 126.720 126.720 124.094 2.626 RESID 53 (R): C 173.977 173.977 176.320 -2.343 RESID 53 (R): CA 54.250 54.250 57.295 -3.046 RESID 53 (R): CB 27.373 27.373 30.239 -2.866 RESID 53 (R): H 8.919 8.919 8.941 -0.022 RESID 54 (I): N 122.215 122.215 124.050 -1.835 RESID 54 (I): HA 4.549 4.549 4.307 0.242 RESID 54 (I): C 172.161 172.161 174.150 -1.989 RESID 54 (I): CA 58.807 58.807 60.664 -1.857 RESID 54 (I): CB 37.207 37.207 39.607 -2.400 RESID 54 (I): H 8.920 8.920 8.586 0.334 RESID 55 (G): N 107.034 107.034 103.851 3.183 RESID 55 (G): C 169.649 169.649 171.305 -1.656 RESID 55 (G): CA 42.712 42.712 45.319 -2.607 RESID 55 (G): H 7.233 7.233 7.535 -0.302 RESID 56 (C): N 121.361 121.361 121.090 0.271 RESID 56 (C): HA 5.264 5.264 5.365 -0.101 RESID 56 (C): C 169.550 169.550 173.050 -3.500 RESID 56 (C): CA 53.638 53.638 57.461 -3.823 RESID 56 (C): CB 40.291 40.291 29.912 10.379 RESID 56 (C): H 9.739 9.739 8.267 1.472 RESID 57 (G): N 113.662 113.662 112.369 1.293 RESID 57 (G): C 168.036 168.036 171.227 -3.191 RESID 57 (G): CA 41.978 41.978 44.804 -2.826 RESID 57 (G): H 9.408 9.408 8.826 0.582 RESID 58 (K): N 117.565 117.565 118.153 -0.588 RESID 58 (K): HA 5.981 5.981 5.410 0.571 RESID 58 (K): C 174.185 174.185 174.930 -0.745 RESID 58 (K): CA 51.418 51.418 54.292 -2.874 RESID 58 (K): CB 34.533 34.533 36.213 -1.680 RESID 58 (K): H 8.427 8.427 8.199 0.228 RESID 59 (G): N 106.060 106.060 106.913 -0.853 RESID 59 (G): C 168.361 168.361 172.137 -3.776 RESID 59 (G): CA 43.281 43.281 45.538 -2.257 RESID 59 (G): H 8.534 8.534 7.782 0.752 RESID 60 (P): HA 5.242 5.242 4.797 0.445 RESID 60 (P): C 172.019 172.019 176.825 -4.806 RESID 60 (P): CA 61.161 61.161 63.965 -2.804 RESID 60 (P): CB 29.185 29.185 32.530 -3.345 RESID 61 (S): N 110.749 110.749 112.772 -2.023 RESID 61 (S): C 170.857 170.857 175.312 -4.455 RESID 61 (S): CA 53.387 53.387 56.485 -3.098 RESID 61 (S): CB 63.795 63.795 65.704 -1.909 RESID 61 (S): H 7.289 7.289 7.892 -0.603 RESID 62 (K): HA 3.155 3.155 3.944 -0.789 RESID 62 (K): C 175.308 175.308 178.268 -2.960 RESID 62 (K): CA 57.915 57.915 60.559 -2.644 RESID 62 (K): CB 28.989 28.989 32.054 -3.065 RESID 63 (K): N 118.188 118.188 118.748 -0.560 RESID 63 (K): HA 3.709 3.709 3.960 -0.251 RESID 63 (K): C 175.856 175.856 178.813 -2.957 RESID 63 (K): CA 57.097 57.097 59.056 -1.959 RESID 63 (K): CB 29.746 29.746 31.913 -2.167 RESID 63 (K): H 8.246 8.246 8.214 0.032 RESID 64 (Q): N 116.733 116.733 119.674 -2.941 RESID 64 (Q): HA 3.927 3.927 4.110 -0.183 RESID 64 (Q): C 176.277 176.277 177.934 -1.657 RESID 64 (Q): CA 56.240 56.240 58.169 -1.929 RESID 64 (Q): CB 26.506 26.506 27.914 -1.408 RESID 64 (Q): H 7.701 7.701 8.145 -0.444 RESID 65 (A): N 123.381 123.381 122.528 0.853 RESID 65 (A): HA 3.726 3.726 3.952 -0.226 RESID 65 (A): C 175.750 175.750 179.046 -3.296 RESID 65 (A): CA 53.009 53.009 55.424 -2.415 RESID 65 (A): CB 16.089 16.089 18.416 -2.328 RESID 65 (A): H 7.933 7.933 7.836 0.097 RESID 66 (K): N 118.715 118.715 118.980 -0.265 RESID 66 (K): HA 3.626 3.626 3.912 -0.286 RESID 66 (K): C 175.275 175.275 178.292 -3.017 RESID 66 (K): CA 57.658 57.658 59.206 -1.548 RESID 66 (K): CB 30.268 30.268 31.981 -1.713 RESID 66 (K): H 8.353 8.353 7.947 0.406 RESID 67 (M): N 117.211 117.211 119.825 -2.614 RESID 67 (M): HA 3.821 3.821 4.162 -0.341 RESID 67 (M): C 175.660 175.660 178.322 -2.662 RESID 67 (M): CA 56.845 56.845 57.913 -1.068 RESID 67 (M): CB 29.950 29.950 31.903 -1.953 RESID 67 (M): H 8.011 8.011 7.784 0.227 RESID 68 (G): N 105.985 105.985 106.421 -0.436 RESID 68 (G): C 173.545 173.545 175.432 -1.887 RESID 68 (G): CA 44.643 44.643 46.969 -2.326 RESID 68 (G): H 8.094 8.094 8.071 0.023 RESID 69 (A): N 127.579 127.579 124.778 2.801 RESID 69 (A): HA 3.841 3.841 4.126 -0.285 RESID 69 (A): C 175.840 175.840 179.182 -3.342 RESID 69 (A): CA 52.512 52.512 54.882 -2.370 RESID 69 (A): CB 15.069 15.069 18.362 -3.293 RESID 69 (A): H 8.437 8.437 7.895 0.542 RESID 70 (A): N 119.968 119.968 121.493 -1.525 RESID 70 (A): HA 4.003 4.003 3.904 0.099 RESID 70 (A): C 176.847 176.847 179.101 -2.254 RESID 70 (A): CA 52.759 52.759 54.935 -2.176 RESID 70 (A): CB 15.297 15.297 18.298 -3.001 RESID 70 (A): H 8.219 8.219 7.995 0.224 RESID 71 (M): N 115.754 115.754 118.125 -2.371 RESID 71 (M): HA 4.010 4.010 4.023 -0.013 RESID 71 (M): C 175.596 175.596 177.496 -1.900 RESID 71 (M): CA 56.613 56.613 58.945 -2.332 RESID 71 (M): CB 30.407 30.407 32.581 -2.174 RESID 71 (M): H 8.294 8.294 8.023 0.271 RESID 72 (D): N 120.287 120.287 120.373 -0.086 RESID 72 (D): HA 4.389 4.389 4.335 0.054 RESID 72 (D): C 175.052 175.052 178.073 -3.021 RESID 72 (D): CA 54.995 54.995 57.231 -2.236 RESID 72 (D): CB 40.461 40.461 40.732 -0.271 RESID 72 (D): H 8.045 8.045 8.138 -0.093 RESID 73 (A): N 119.640 119.640 122.960 -3.320 RESID 73 (A): HA 4.188 4.188 4.217 -0.029 RESID 73 (A): C 177.251 177.251 179.812 -2.561 RESID 73 (A): CA 52.041 52.041 54.895 -2.854 RESID 73 (A): CB 16.473 16.473 18.535 -2.062 RESID 73 (A): H 8.028 8.028 7.678 0.350 RESID 74 (L): N 117.010 117.010 119.727 -2.717 RESID 74 (L): HA 3.992 3.992 3.929 0.063 RESID 74 (L): C 176.643 176.643 178.755 -2.112 RESID 74 (L): CA 55.519 55.519 57.916 -2.397 RESID 74 (L): CB 39.698 39.698 42.036 -2.338 RESID 74 (L): H 8.397 8.397 7.883 0.514 RESID 75 (E): N 117.709 117.709 119.208 -1.499 RESID 75 (E): HA 4.109 4.109 4.077 0.032 RESID 75 (E): C 175.976 175.976 178.333 -2.357 RESID 75 (E): CA 55.916 55.916 58.829 -2.913 RESID 75 (E): CB 27.425 27.425 29.997 -2.572 RESID 75 (E): H 7.812 7.812 8.295 -0.483 RESID 76 (K): N 117.440 117.440 116.038 1.402 RESID 76 (K): HA 4.140 4.140 4.186 -0.046 RESID 76 (K): C 174.882 174.882 176.622 -1.740 RESID 76 (K): CA 55.187 55.187 56.648 -1.461 RESID 76 (K): CB 31.270 31.270 33.259 -1.989 RESID 76 (K): H 7.892 7.892 7.808 0.084 RESID 77 (Y): N 120.225 120.225 119.401 0.824 RESID 77 (Y): HA 4.044 4.044 3.967 0.077 RESID 77 (Y): C 172.041 172.041 173.834 -1.793 RESID 77 (Y): CA 56.878 56.878 58.249 -1.371 RESID 77 (Y): CB 35.852 35.852 36.709 -0.857 RESID 77 (Y): H 8.149 8.149 8.057 0.092 RESID 78 (N): N 121.088 121.088 121.073 0.015 RESID 78 (N): HA 4.537 4.537 4.661 -0.124 RESID 78 (N): C 171.116 171.116 174.786 -3.670 RESID 78 (N): CA 49.866 49.866 52.809 -2.943 RESID 78 (N): CB 35.302 35.302 38.743 -3.441 RESID 78 (N): H 7.436 7.436 7.967 -0.531 RESID 79 (F): N 122.211 122.211 125.071 -2.860 RESID 79 (F): C 171.220 171.220 175.386 -4.166 RESID 79 (F): CA 54.195 54.195 56.217 -2.022 RESID 79 (F): CB 35.969 35.969 38.808 -2.839 RESID 79 (F): H 7.901 7.901 8.517 -0.616 RESID 80 (P): HA 4.367 4.367 4.459 -0.092 RESID 80 (P): C 173.721 173.721 176.074 -2.353 RESID 80 (P): CA 60.634 60.634 64.057 -3.423 RESID 80 (P): CB 29.356 29.356 31.919 -2.563 RESID 81 (Q): N 120.432 120.432 115.209 5.223 RESID 81 (Q): HA 4.232 4.232 4.514 -0.282 RESID 81 (Q): C 172.475 172.475 174.002 -1.527 RESID 81 (Q): CA 53.216 53.216 54.618 -1.402 RESID 81 (Q): CB 26.823 26.823 30.113 -3.290 RESID 81 (Q): H 8.347 8.347 7.806 0.541 N HA C CA CB H RESID 7 (I): -2.097 -0.226 -0.054 -0.043 -2.330 -1.327 RESID 8 (S): 2.864 0.139 -1.986 -2.475 -2.425 -0.476 RESID 9 (Q): -0.311 -0.110 -2.193 -2.383 -1.968 0.728 RESID 10 (L): 0.227 -0.167 -4.592 -1.683 -3.394 0.738 RESID 11 (Q): -0.038 -0.225 -3.247 -0.645 -6.649 -0.729 RESID 12 (Q): -2.877 -0.104 -1.851 -2.916 -2.783 0.317 RESID 13 (C): 0.950 0.023 -2.567 -7.601 9.961 0.362 RESID 14 (C): 0.020 -0.085 -1.778 -3.408 3.211 1.074 RESID 15 (L): 0.935 0.400 -1.904 -2.710 -2.830 -0.416 RESID 16 (T): 3.146 0.085 -2.967 -1.421 -2.919 0.221 RESID 17 (L): -1.591 0.408 -1.478 -2.953 -2.280 -0.311 RESID 18 (R): -2.256 0.058 -2.365 -3.303 -2.595 -0.709 RESID 19 (T): -1.768 -0.158 -1.887 -2.817 -3.504 0.088 RESID 20 (E): -2.306 -0.018 -3.152 -2.661 -3.015 -0.283 RESID 21 (G): -1.077 ----- -2.615 -2.349 ----- -0.199 RESID 22 (K): -2.006 -0.101 -1.224 -3.066 -3.372 0.165 RESID 23 (E): -3.862 ----- -3.253 -2.449 -3.624 ----- RESID 24 (P): ----- -0.143 -2.552 -2.197 -2.980 ----- RESID 25 (D): -0.191 -0.028 -3.891 -0.156 -1.201 -0.129 RESID 26 (I): -5.134 ----- -3.028 -1.830 -0.181 -0.123 RESID 27 (P): ----- 0.525 -3.383 -1.354 -2.649 ----- RESID 28 (L): 0.516 0.059 -2.670 -3.384 -3.617 0.704 RESID 29 (Y): 1.989 0.537 -1.361 -1.121 -1.732 0.684 RESID 30 (K): -3.019 ----- -3.002 -2.707 -1.092 0.365 RESID 31 (T): ----- -0.433 ----- -2.167 ----- ----- RESID 32 (L): 6.411 -0.273 -2.270 -3.366 -3.152 0.511 RESID 33 (Q): 2.278 ----- -2.182 -1.371 -2.151 -0.487 RESID 34 (T): 6.062 -0.459 -3.136 -1.713 -2.178 -0.076 RESID 35 (V): -2.619 0.072 -2.173 -3.130 -2.088 -0.302 RESID 36 (G): -1.502 ----- -4.114 -3.995 ----- -0.395 RESID 39 (H): ----- 0.434 -2.369 -4.130 -1.673 ----- RESID 40 (A): 1.169 0.040 -5.747 -3.033 -4.453 -0.729 RESID 41 (R): 1.296 -0.334 -2.260 -2.992 -2.007 -0.234 RESID 42 (T): 4.620 -0.707 -2.197 -0.197 -3.804 0.322 RESID 43 (Y): 6.046 -0.058 -3.539 -2.262 -2.802 0.357 RESID 44 (T): 2.760 0.534 -2.493 -2.000 -2.221 0.174 RESID 45 (V): 2.595 -0.286 -4.127 -3.997 -2.692 1.029 RESID 46 (A): -2.566 0.168 -3.896 -4.119 -0.434 0.723 RESID 47 (V): -6.499 0.576 -4.946 -6.538 -1.229 -0.408 RESID 48 (Y): 2.458 -0.054 -1.128 -1.413 -1.212 1.202 RESID 49 (F): -3.250 -0.013 -2.959 -3.501 -2.524 -0.273 RESID 50 (K): 1.297 -0.236 -2.419 -1.988 -4.473 0.329 RESID 51 (G): 1.537 ----- -2.266 -2.377 ----- 0.606 RESID 52 (E): 1.651 -0.008 -3.121 -2.930 -3.830 0.016 RESID 53 (R): 2.626 ----- -2.343 -3.046 -2.866 -0.022 RESID 54 (I): -1.835 0.242 -1.989 -1.857 -2.400 0.334 RESID 55 (G): 3.183 ----- -1.656 -2.607 ----- -0.302 RESID 56 (C): 0.271 -0.101 -3.500 -3.823 10.379 1.472 RESID 57 (G): 1.293 ----- -3.191 -2.826 ----- 0.582 RESID 58 (K): -0.588 0.571 -0.745 -2.874 -1.680 0.228 RESID 59 (G): -0.853 ----- -3.776 -2.257 ----- 0.752 RESID 60 (P): ----- 0.445 -4.806 -2.804 -3.345 ----- RESID 61 (S): -2.023 ----- -4.455 -3.098 -1.909 -0.603 RESID 62 (K): ----- -0.789 -2.960 -2.644 -3.065 ----- RESID 63 (K): -0.560 -0.251 -2.957 -1.959 -2.167 0.032 RESID 64 (Q): -2.941 -0.183 -1.657 -1.929 -1.408 -0.444 RESID 65 (A): 0.853 -0.226 -3.296 -2.415 -2.328 0.097 RESID 66 (K): -0.265 -0.286 -3.017 -1.548 -1.713 0.406 RESID 67 (M): -2.614 -0.341 -2.662 -1.068 -1.953 0.227 RESID 68 (G): -0.436 ----- -1.887 -2.326 ----- 0.023 RESID 69 (A): 2.801 -0.285 -3.342 -2.370 -3.293 0.542 RESID 70 (A): -1.525 0.099 -2.254 -2.176 -3.001 0.224 RESID 71 (M): -2.371 -0.013 -1.900 -2.332 -2.174 0.271 RESID 72 (D): -0.086 0.054 -3.021 -2.236 -0.271 -0.093 RESID 73 (A): -3.320 -0.029 -2.561 -2.854 -2.062 0.350 RESID 74 (L): -2.717 0.063 -2.112 -2.397 -2.338 0.514 RESID 75 (E): -1.499 0.032 -2.357 -2.913 -2.572 -0.483 RESID 76 (K): 1.402 -0.046 -1.740 -1.461 -1.989 0.084 RESID 77 (Y): 0.824 0.077 -1.793 -1.371 -0.857 0.092 RESID 78 (N): 0.015 -0.124 -3.670 -2.943 -3.441 -0.531 RESID 79 (F): -2.860 ----- -4.166 -2.022 -2.839 -0.616 RESID 80 (P): ----- -0.092 -2.353 -3.423 -2.563 ----- RESID 81 (Q): 5.223 -0.282 -1.527 -1.402 -3.290 0.541 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 66 Average Difference: 0.032 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 68 Average Difference: 0.010 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 2.879 ppm Count: 73 Average Difference: 2.699 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 2.758 ppm Count: 74 Average Difference: 2.481 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 3.218 ppm Count: 66 Average Difference: 2.040 +/- 2.508 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 65 Average Difference: -0.104 +/- 0.528 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.486 -0.253 RESID 6 (P): C 174.849 174.849 178.162 -3.313 RESID 6 (P): CA 62.494 62.494 62.092 0.402 RESID 6 (P): CB 30.061 30.061 32.845 -2.784 RESID 7 (I): N 118.341 118.341 119.962 -1.621 RESID 7 (I): HA 3.556 3.556 3.762 -0.206 RESID 7 (I): C 177.294 177.294 177.695 -0.401 RESID 7 (I): CA 62.546 62.546 62.719 -0.173 RESID 7 (I): CB 34.984 34.984 37.436 -2.452 RESID 7 (I): H 7.420 7.420 8.603 -1.183 RESID 8 (S): N 118.043 118.043 115.456 2.587 RESID 8 (S): HA 4.140 4.140 3.970 0.170 RESID 8 (S): C 174.216 174.216 176.428 -2.212 RESID 8 (S): CA 58.686 58.686 61.122 -2.436 RESID 8 (S): CB 59.913 59.913 62.349 -2.436 RESID 8 (S): H 7.867 7.867 8.416 -0.549 RESID 9 (Q): N 121.528 121.528 121.976 -0.448 RESID 9 (Q): HA 3.894 3.894 4.023 -0.129 RESID 9 (Q): C 175.750 175.750 178.051 -2.301 RESID 9 (Q): CA 56.418 56.418 58.904 -2.486 RESID 9 (Q): CB 26.763 26.763 28.632 -1.869 RESID 9 (Q): H 8.384 8.384 7.520 0.864 RESID 10 (L): N 120.026 120.026 120.010 0.016 RESID 10 (L): HA 3.903 3.903 4.075 -0.172 RESID 10 (L): C 174.336 174.336 179.080 -4.744 RESID 10 (L): CA 55.816 55.816 57.624 -1.808 RESID 10 (L): CB 38.168 38.168 40.849 -2.681 RESID 10 (L): H 8.357 8.357 7.465 0.892 RESID 11 (Q): N 116.550 116.550 118.456 -1.906 RESID 11 (Q): HA 3.591 3.591 3.889 -0.298 RESID 11 (Q): C 175.196 175.196 178.490 -3.294 RESID 11 (Q): CA 57.729 57.729 58.732 -1.003 RESID 11 (Q): CB 20.954 20.954 28.333 -7.379 RESID 11 (Q): H 7.445 7.445 8.460 -1.015 RESID 12 (Q): N 116.948 116.948 118.661 -1.713 RESID 12 (Q): HA 3.940 3.940 4.027 -0.087 RESID 12 (Q): C 176.463 176.463 178.589 -2.126 RESID 12 (Q): CA 56.111 56.111 58.977 -2.866 RESID 12 (Q): CB 25.406 25.406 28.282 -2.876 RESID 12 (Q): H 8.159 8.159 8.297 -0.138 RESID 13 (C): N 119.104 119.104 118.200 0.904 RESID 13 (C): HA 4.246 4.246 4.179 0.067 RESID 13 (C): C 174.884 174.884 177.182 -2.298 RESID 13 (C): CA 55.688 55.688 63.532 -7.845 RESID 13 (C): CB 36.819 36.819 27.253 9.566 RESID 13 (C): H 8.255 8.255 7.849 0.406 RESID 14 (C): N 119.738 119.738 119.312 0.426 RESID 14 (C): HA 3.872 3.872 4.039 -0.167 RESID 14 (C): C 174.825 174.825 176.952 -2.127 RESID 14 (C): CA 59.649 59.649 62.725 -3.076 RESID 14 (C): CB 30.799 30.799 26.657 4.142 RESID 14 (C): H 8.472 8.472 7.530 0.942 RESID 15 (L): N 120.206 120.206 119.270 0.936 RESID 15 (L): HA 4.164 4.164 4.039 0.125 RESID 15 (L): C 176.334 176.334 178.453 -2.119 RESID 15 (L): CA 55.008 55.008 57.917 -2.909 RESID 15 (L): CB 39.276 39.276 41.938 -2.662 RESID 15 (L): H 7.875 7.875 7.676 0.199 RESID 16 (T): N 111.015 111.015 108.092 2.923 RESID 16 (T): HA 4.188 4.188 4.185 0.003 RESID 16 (T): C 172.543 172.543 174.510 -1.967 RESID 16 (T): CA 61.556 61.556 62.160 -0.604 RESID 16 (T): CB 67.074 67.074 69.479 -2.405 RESID 16 (T): H 7.636 7.636 7.534 0.102 RESID 17 (L): N 121.097 121.097 123.365 -2.268 RESID 17 (L): HA 4.366 4.366 4.304 0.062 RESID 17 (L): C 174.215 174.215 176.085 -1.870 RESID 17 (L): CA 52.269 52.269 55.016 -2.747 RESID 17 (L): CB 39.018 39.018 42.848 -3.830 RESID 17 (L): H 7.364 7.364 7.095 0.269 RESID 18 (R): N 120.709 120.709 126.520 -5.811 RESID 18 (R): HA 4.371 4.371 4.358 0.013 RESID 18 (R): C 173.362 173.362 175.672 -2.310 RESID 18 (R): CA 53.709 53.709 56.552 -2.843 RESID 18 (R): CB 28.038 28.038 31.151 -3.113 RESID 18 (R): H 7.555 7.555 8.458 -0.903 RESID 19 (T): N 118.668 118.668 120.016 -1.348 RESID 19 (T): HA 4.387 4.387 4.509 -0.122 RESID 19 (T): C 171.580 171.580 174.375 -2.795 RESID 19 (T): CA 58.936 58.936 62.017 -3.081 RESID 19 (T): CB 67.672 67.672 69.157 -1.485 RESID 19 (T): H 8.540 8.540 8.458 0.082 RESID 20 (E): N 124.039 124.039 127.941 -3.902 RESID 20 (E): HA 4.075 4.075 4.182 -0.107 RESID 20 (E): C 174.446 174.446 177.187 -2.741 RESID 20 (E): CA 54.949 54.949 57.605 -2.656 RESID 20 (E): CB 26.872 26.872 29.477 -2.605 RESID 20 (E): H 8.586 8.586 8.823 -0.237 RESID 21 (G): N 111.169 111.169 111.634 -0.465 RESID 21 (G): C 171.105 171.105 174.007 -2.902 RESID 21 (G): CA 42.662 42.662 44.874 -2.212 RESID 21 (G): H 8.552 8.552 8.823 -0.271 RESID 22 (K): N 119.376 119.376 119.780 -0.404 RESID 22 (K): HA 4.453 4.453 4.505 -0.052 RESID 22 (K): C 173.525 173.525 174.575 -1.050 RESID 22 (K): CA 52.416 52.416 54.697 -2.281 RESID 22 (K): CB 31.336 31.336 36.244 -4.908 RESID 22 (K): H 7.798 7.798 7.665 0.133 RESID 23 (E): N 122.631 122.631 121.182 1.449 RESID 23 (E): C 172.069 172.069 175.104 -3.035 RESID 23 (E): CA 51.739 51.739 54.915 -3.176 RESID 23 (E): CB 26.486 26.486 29.478 -2.992 RESID 24 (P): HA 4.402 4.402 4.496 -0.094 RESID 24 (P): C 173.547 173.547 175.940 -2.393 RESID 24 (P): CA 60.521 60.521 63.082 -2.561 RESID 24 (P): CB 29.522 29.522 32.171 -2.649 RESID 25 (D): N 121.674 121.674 123.335 -1.661 RESID 25 (D): HA 4.657 4.657 4.746 -0.089 RESID 25 (D): C 171.891 171.891 175.825 -3.934 RESID 25 (D): CA 53.718 53.718 53.735 -0.017 RESID 25 (D): CB 40.677 40.677 42.323 -1.646 RESID 25 (D): H 8.232 8.232 8.408 -0.176 RESID 26 (I): N 116.402 116.402 121.492 -5.090 RESID 26 (I): C 171.291 171.291 174.224 -2.933 RESID 26 (I): CA 55.315 55.315 57.230 -1.915 RESID 26 (I): CB 37.365 37.365 37.101 0.264 RESID 26 (I): H 8.108 8.108 8.296 -0.188 RESID 27 (P): HA 4.723 4.723 4.461 0.262 RESID 27 (P): C 172.234 172.234 175.751 -3.517 RESID 27 (P): CA 60.676 60.676 62.233 -1.557 RESID 27 (P): CB 29.510 29.510 32.475 -2.965 RESID 28 (L): N 124.504 124.504 124.322 0.182 RESID 28 (L): HA 4.712 4.712 4.573 0.139 RESID 28 (L): C 172.463 172.463 175.114 -2.651 RESID 28 (L): CA 50.999 50.999 54.473 -3.474 RESID 28 (L): CB 42.433 42.433 45.231 -2.798 RESID 28 (L): H 8.477 8.477 7.831 0.646 RESID 29 (Y): N 123.137 123.137 123.357 -0.220 RESID 29 (Y): HA 5.285 5.285 4.751 0.534 RESID 29 (Y): C 173.614 173.614 174.816 -1.202 RESID 29 (Y): CA 54.959 54.959 56.680 -1.721 RESID 29 (Y): CB 37.328 37.328 39.443 -2.115 RESID 29 (Y): H 8.907 8.907 8.043 0.864 RESID 30 (K): N 122.426 122.426 125.522 -3.096 RESID 30 (K): C 172.500 172.500 175.604 -3.104 RESID 30 (K): CA 52.399 52.399 55.366 -2.967 RESID 30 (K): CB 34.086 34.086 35.721 -1.635 RESID 30 (K): H 9.344 9.344 8.610 0.734 RESID 31 (T): HA 4.510 4.510 4.535 -0.025 RESID 31 (T): CA 60.787 60.787 63.076 -2.289 RESID 32 (L): N 129.198 129.198 127.624 1.574 RESID 32 (L): HA 4.440 4.440 4.455 -0.015 RESID 32 (L): C 174.368 174.368 176.671 -2.303 RESID 32 (L): CA 52.683 52.683 56.057 -3.374 RESID 32 (L): CB 40.207 40.207 42.941 -2.734 RESID 32 (L): H 9.019 9.019 9.024 -0.005 RESID 33 (Q): N 115.992 115.992 113.260 2.732 RESID 33 (Q): C 171.615 171.615 174.015 -2.400 RESID 33 (Q): CA 53.264 53.264 54.444 -1.180 RESID 33 (Q): CB 28.844 28.844 30.998 -2.154 RESID 33 (Q): H 7.689 7.689 7.803 -0.114 RESID 34 (T): N 119.608 119.608 115.669 3.939 RESID 34 (T): HA 4.489 4.489 5.047 -0.558 RESID 34 (T): C 170.622 170.622 174.474 -3.852 RESID 34 (T): CA 59.144 59.144 60.927 -1.783 RESID 34 (T): CB 67.805 67.805 69.444 -1.639 RESID 34 (T): H 8.345 8.345 8.327 0.018 RESID 35 (V): N 120.795 120.795 124.351 -3.556 RESID 35 (V): HA 4.492 4.492 4.309 0.183 RESID 35 (V): C 172.242 172.242 175.054 -2.812 RESID 35 (V): CA 57.697 57.697 60.940 -3.243 RESID 35 (V): CB 32.804 32.804 34.863 -2.059 RESID 35 (V): H 8.134 8.134 8.744 -0.610 RESID 36 (G): N 110.608 110.608 110.592 0.016 RESID 36 (G): C 169.453 169.453 173.748 -4.295 RESID 36 (G): CA 41.094 41.094 44.747 -3.653 RESID 36 (G): H 8.229 8.229 8.812 -0.583 RESID 39 (H): HA 4.631 4.631 4.706 -0.075 RESID 39 (H): C 172.140 172.140 174.127 -1.987 RESID 39 (H): CA 53.584 53.584 54.971 -1.387 RESID 39 (H): CB 27.736 27.736 30.007 -2.271 RESID 40 (A): N 128.155 128.155 123.570 4.585 RESID 40 (A): HA 4.422 4.422 4.299 0.123 RESID 40 (A): C 171.693 171.693 177.342 -5.649 RESID 40 (A): CA 48.979 48.979 51.721 -2.742 RESID 40 (A): CB 15.335 15.335 19.816 -4.481 RESID 40 (A): H 7.582 7.582 8.322 -0.740 RESID 41 (R): N 122.997 122.997 121.380 1.617 RESID 41 (R): HA 4.467 4.467 4.171 0.296 RESID 41 (R): C 174.236 174.236 176.133 -1.897 RESID 41 (R): CA 52.715 52.715 55.324 -2.609 RESID 41 (R): CB 29.506 29.506 30.154 -0.648 RESID 41 (R): H 8.090 8.090 8.276 -0.186 RESID 42 (T): N 116.202 116.202 114.263 1.939 RESID 42 (T): HA 4.448 4.448 4.958 -0.510 RESID 42 (T): C 171.192 171.192 173.180 -1.988 RESID 42 (T): CA 59.750 59.750 59.914 -0.165 RESID 42 (T): CB 67.917 67.917 71.757 -3.840 RESID 42 (T): H 8.572 8.572 8.060 0.512 RESID 43 (Y): N 127.687 127.687 121.849 5.838 RESID 43 (Y): HA 4.719 4.719 4.796 -0.077 RESID 43 (Y): C 172.160 172.160 175.677 -3.517 RESID 43 (Y): CA 54.921 54.921 57.044 -2.123 RESID 43 (Y): CB 38.220 38.220 41.449 -3.229 RESID 43 (Y): H 9.255 9.255 9.296 -0.041 RESID 44 (T): N 117.178 117.178 119.955 -2.777 RESID 44 (T): HA 5.162 5.162 4.786 0.376 RESID 44 (T): C 171.330 171.330 173.334 -2.004 RESID 44 (T): CA 59.299 59.299 62.284 -2.985 RESID 44 (T): CB 67.619 67.619 69.480 -1.861 RESID 44 (T): H 8.699 8.699 8.552 0.147 RESID 45 (V): N 128.199 128.199 127.083 1.116 RESID 45 (V): HA 4.177 4.177 4.363 -0.186 RESID 45 (V): C 169.635 169.635 173.618 -3.983 RESID 45 (V): CA 57.558 57.558 60.887 -3.329 RESID 45 (V): CB 32.829 32.829 34.003 -1.174 RESID 45 (V): H 9.331 9.331 8.978 0.353 RESID 46 (A): N 126.929 126.929 130.366 -3.437 RESID 46 (A): HA 5.260 5.260 5.133 0.127 RESID 46 (A): C 171.973 171.973 176.204 -4.231 RESID 46 (A): CA 46.865 46.865 50.621 -3.756 RESID 46 (A): CB 21.198 21.198 21.697 -0.499 RESID 46 (A): H 8.961 8.961 8.676 0.285 RESID 47 (V): N 118.914 118.914 124.928 -6.014 RESID 47 (V): HA 4.961 4.961 4.214 0.747 RESID 47 (V): C 170.285 170.285 174.914 -4.629 RESID 47 (V): CA 55.384 55.384 61.831 -6.447 RESID 47 (V): CB 32.098 32.098 33.101 -1.003 RESID 47 (V): H 8.248 8.248 8.086 0.162 RESID 48 (Y): N 126.815 126.815 124.106 2.709 RESID 48 (Y): HA 5.217 5.217 4.940 0.277 RESID 48 (Y): C 172.504 172.504 173.602 -1.098 RESID 48 (Y): CA 53.610 53.610 55.015 -1.405 RESID 48 (Y): CB 40.339 40.339 40.228 0.111 RESID 48 (Y): H 9.274 9.274 7.927 1.347 RESID 49 (F): N 119.234 119.234 122.197 -2.963 RESID 49 (F): HA 4.766 4.766 4.829 -0.063 RESID 49 (F): C 172.390 172.390 175.124 -2.734 RESID 49 (F): CA 54.128 54.128 57.351 -3.223 RESID 49 (F): CB 40.240 40.240 42.811 -2.571 RESID 49 (F): H 9.024 9.024 9.115 -0.091 RESID 50 (K): N 128.064 128.064 124.769 3.295 RESID 50 (K): HA 3.502 3.502 3.790 -0.288 RESID 50 (K): C 173.659 173.659 176.332 -2.673 RESID 50 (K): CA 54.906 54.906 57.128 -2.222 RESID 50 (K): CB 26.726 26.726 31.090 -4.364 RESID 50 (K): H 9.035 9.035 8.649 0.386 RESID 51 (G): N 104.286 104.286 102.976 1.310 RESID 51 (G): C 170.970 170.970 173.687 -2.717 RESID 51 (G): CA 42.553 42.553 44.988 -2.435 RESID 51 (G): H 8.893 8.893 8.196 0.697 RESID 52 (E): N 121.087 121.087 120.005 1.082 RESID 52 (E): HA 4.617 4.617 4.584 0.033 RESID 52 (E): C 172.477 172.477 175.728 -3.251 RESID 52 (E): CA 51.709 51.709 54.707 -2.998 RESID 52 (E): CB 29.248 29.248 32.780 -3.532 RESID 52 (E): H 7.710 7.710 8.269 -0.559 RESID 53 (R): N 126.720 126.720 124.642 2.078 RESID 53 (R): C 173.977 173.977 176.815 -2.838 RESID 53 (R): CA 54.250 54.250 57.660 -3.410 RESID 53 (R): CB 27.373 27.373 30.585 -3.212 RESID 53 (R): H 8.919 8.919 8.919 -0.000 RESID 54 (I): N 122.215 122.215 117.695 4.520 RESID 54 (I): HA 4.549 4.549 4.413 0.136 RESID 54 (I): C 172.161 172.161 174.292 -2.131 RESID 54 (I): CA 58.807 58.807 60.440 -1.633 RESID 54 (I): CB 37.207 37.207 38.893 -1.686 RESID 54 (I): H 8.920 8.920 8.386 0.534 RESID 55 (G): N 107.034 107.034 106.139 0.895 RESID 55 (G): C 169.649 169.649 171.419 -1.770 RESID 55 (G): CA 42.712 42.712 45.296 -2.584 RESID 55 (G): H 7.233 7.233 7.457 -0.224 RESID 56 (C): N 121.361 121.361 120.654 0.707 RESID 56 (C): HA 5.264 5.264 5.378 -0.114 RESID 56 (C): C 169.550 169.550 174.303 -4.753 RESID 56 (C): CA 53.638 53.638 57.695 -4.057 RESID 56 (C): CB 40.291 40.291 30.278 10.013 RESID 56 (C): H 9.739 9.739 8.169 1.570 RESID 57 (G): N 113.662 113.662 114.852 -1.190 RESID 57 (G): C 168.036 168.036 171.158 -3.122 RESID 57 (G): CA 41.978 41.978 44.865 -2.887 RESID 57 (G): H 9.408 9.408 9.072 0.336 RESID 58 (K): N 117.565 117.565 119.012 -1.447 RESID 58 (K): HA 5.981 5.981 5.481 0.500 RESID 58 (K): C 174.185 174.185 175.446 -1.261 RESID 58 (K): CA 51.418 51.418 54.441 -3.023 RESID 58 (K): CB 34.533 34.533 36.295 -1.762 RESID 58 (K): H 8.427 8.427 8.186 0.241 RESID 59 (G): N 106.060 106.060 106.934 -0.874 RESID 59 (G): C 168.361 168.361 172.254 -3.893 RESID 59 (G): CA 43.281 43.281 45.681 -2.400 RESID 59 (G): H 8.534 8.534 8.116 0.418 RESID 60 (P): HA 5.242 5.242 4.791 0.451 RESID 60 (P): C 172.019 172.019 176.144 -4.125 RESID 60 (P): CA 61.161 61.161 63.532 -2.371 RESID 60 (P): CB 29.185 29.185 32.310 -3.125 RESID 61 (S): N 110.749 110.749 111.689 -0.940 RESID 61 (S): C 170.857 170.857 174.298 -3.441 RESID 61 (S): CA 53.387 53.387 57.029 -3.643 RESID 61 (S): CB 63.795 63.795 66.805 -3.010 RESID 61 (S): H 7.289 7.289 7.486 -0.197 RESID 62 (K): HA 3.155 3.155 3.956 -0.801 RESID 62 (K): C 175.308 175.308 178.401 -3.093 RESID 62 (K): CA 57.915 57.915 60.206 -2.291 RESID 62 (K): CB 28.989 28.989 32.320 -3.331 RESID 63 (K): N 118.188 118.188 120.009 -1.821 RESID 63 (K): HA 3.709 3.709 3.941 -0.232 RESID 63 (K): C 175.856 175.856 178.709 -2.853 RESID 63 (K): CA 57.097 57.097 59.382 -2.284 RESID 63 (K): CB 29.746 29.746 32.079 -2.333 RESID 63 (K): H 8.246 8.246 8.227 0.019 RESID 64 (Q): N 116.733 116.733 117.910 -1.177 RESID 64 (Q): HA 3.927 3.927 4.068 -0.141 RESID 64 (Q): C 176.277 176.277 177.914 -1.637 RESID 64 (Q): CA 56.240 56.240 58.910 -2.670 RESID 64 (Q): CB 26.506 26.506 28.453 -1.947 RESID 64 (Q): H 7.701 7.701 8.417 -0.716 RESID 65 (A): N 123.381 123.381 121.940 1.441 RESID 65 (A): HA 3.726 3.726 4.027 -0.301 RESID 65 (A): C 175.750 175.750 179.115 -3.365 RESID 65 (A): CA 53.009 53.009 55.104 -2.095 RESID 65 (A): CB 16.089 16.089 18.404 -2.315 RESID 65 (A): H 7.933 7.933 8.014 -0.081 RESID 66 (K): N 118.715 118.715 118.992 -0.277 RESID 66 (K): HA 3.626 3.626 3.900 -0.274 RESID 66 (K): C 175.275 175.275 178.641 -3.366 RESID 66 (K): CA 57.658 57.658 59.269 -1.611 RESID 66 (K): CB 30.268 30.268 31.879 -1.611 RESID 66 (K): H 8.353 8.353 8.230 0.123 RESID 67 (M): N 117.211 117.211 118.822 -1.611 RESID 67 (M): HA 3.821 3.821 4.046 -0.225 RESID 67 (M): C 175.660 175.660 178.763 -3.103 RESID 67 (M): CA 56.845 56.845 58.995 -2.150 RESID 67 (M): CB 29.950 29.950 32.314 -2.364 RESID 67 (M): H 8.011 8.011 7.730 0.281 RESID 68 (G): N 105.985 105.985 106.567 -0.582 RESID 68 (G): C 173.545 173.545 175.461 -1.916 RESID 68 (G): CA 44.643 44.643 46.772 -2.129 RESID 68 (G): H 8.094 8.094 7.902 0.192 RESID 69 (A): N 127.579 127.579 124.943 2.636 RESID 69 (A): HA 3.841 3.841 4.073 -0.232 RESID 69 (A): C 175.840 175.840 179.211 -3.371 RESID 69 (A): CA 52.512 52.512 54.761 -2.249 RESID 69 (A): CB 15.069 15.069 18.431 -3.362 RESID 69 (A): H 8.437 8.437 8.248 0.189 RESID 70 (A): N 119.968 119.968 121.288 -1.320 RESID 70 (A): HA 4.003 4.003 3.951 0.052 RESID 70 (A): C 176.847 176.847 179.386 -2.539 RESID 70 (A): CA 52.759 52.759 55.043 -2.284 RESID 70 (A): CB 15.297 15.297 18.192 -2.896 RESID 70 (A): H 8.219 8.219 8.524 -0.305 RESID 71 (M): N 115.754 115.754 117.903 -2.149 RESID 71 (M): HA 4.010 4.010 3.971 0.039 RESID 71 (M): C 175.596 175.596 177.492 -1.896 RESID 71 (M): CA 56.613 56.613 59.217 -2.604 RESID 71 (M): CB 30.407 30.407 32.481 -2.074 RESID 71 (M): H 8.294 8.294 7.887 0.407 RESID 72 (D): N 120.287 120.287 120.371 -0.084 RESID 72 (D): HA 4.389 4.389 4.299 0.090 RESID 72 (D): C 175.052 175.052 177.992 -2.940 RESID 72 (D): CA 54.995 54.995 57.148 -2.153 RESID 72 (D): CB 40.461 40.461 40.697 -0.235 RESID 72 (D): H 8.045 8.045 8.071 -0.026 RESID 73 (A): N 119.640 119.640 122.433 -2.793 RESID 73 (A): HA 4.188 4.188 4.163 0.025 RESID 73 (A): C 177.251 177.251 179.771 -2.520 RESID 73 (A): CA 52.041 52.041 54.794 -2.753 RESID 73 (A): CB 16.473 16.473 18.570 -2.097 RESID 73 (A): H 8.028 8.028 7.632 0.396 RESID 74 (L): N 117.010 117.010 119.581 -2.571 RESID 74 (L): HA 3.992 3.992 3.742 0.250 RESID 74 (L): C 176.643 176.643 178.320 -1.677 RESID 74 (L): CA 55.519 55.519 57.636 -2.117 RESID 74 (L): CB 39.698 39.698 41.706 -2.008 RESID 74 (L): H 8.397 8.397 7.809 0.588 RESID 75 (E): N 117.709 117.709 117.148 0.561 RESID 75 (E): HA 4.109 4.109 3.847 0.262 RESID 75 (E): C 175.976 175.976 177.593 -1.617 RESID 75 (E): CA 55.916 55.916 58.497 -2.581 RESID 75 (E): CB 27.425 27.425 29.905 -2.480 RESID 75 (E): H 7.812 7.812 8.126 -0.314 RESID 76 (K): N 117.440 117.440 114.780 2.660 RESID 76 (K): HA 4.140 4.140 4.282 -0.142 RESID 76 (K): C 174.882 174.882 176.998 -2.116 RESID 76 (K): CA 55.187 55.187 56.257 -1.070 RESID 76 (K): CB 31.270 31.270 32.992 -1.722 RESID 76 (K): H 7.892 7.892 7.788 0.104 RESID 77 (Y): N 120.225 120.225 115.342 4.883 RESID 77 (Y): HA 4.044 4.044 4.215 -0.171 RESID 77 (Y): C 172.041 172.041 174.708 -2.667 RESID 77 (Y): CA 56.878 56.878 58.797 -1.919 RESID 77 (Y): CB 35.852 35.852 35.223 0.629 RESID 77 (Y): H 8.149 8.149 7.618 0.531 RESID 78 (N): N 121.088 121.088 117.572 3.516 RESID 78 (N): HA 4.537 4.537 4.783 -0.246 RESID 78 (N): C 171.116 171.116 174.426 -3.310 RESID 78 (N): CA 49.866 49.866 53.977 -4.111 RESID 78 (N): CB 35.302 35.302 38.262 -2.960 RESID 78 (N): H 7.436 7.436 7.656 -0.220 RESID 79 (F): N 122.211 122.211 122.206 0.005 RESID 79 (F): C 171.220 171.220 173.890 -2.670 RESID 79 (F): CA 54.195 54.195 59.872 -5.677 RESID 79 (F): CB 35.969 35.969 39.205 -3.236 RESID 79 (F): H 7.901 7.901 8.372 -0.471 RESID 80 (P): HA 4.367 4.367 4.525 -0.158 RESID 80 (P): C 173.721 173.721 176.030 -2.309 RESID 80 (P): CA 60.634 60.634 63.744 -3.110 RESID 80 (P): CB 29.356 29.356 32.222 -2.866 RESID 81 (Q): N 120.432 120.432 116.616 3.816 RESID 81 (Q): HA 4.232 4.232 4.506 -0.274 RESID 81 (Q): C 172.475 172.475 174.518 -2.043 RESID 81 (Q): CA 53.216 53.216 56.014 -2.797 RESID 81 (Q): CB 26.823 26.823 28.739 -1.916 RESID 81 (Q): H 8.347 8.347 8.388 -0.041 N HA C CA CB H RESID 7 (I): -1.621 -0.206 -0.401 -0.173 -2.452 -1.183 RESID 8 (S): 2.587 0.170 -2.212 -2.436 -2.436 -0.549 RESID 9 (Q): -0.448 -0.129 -2.301 -2.486 -1.869 0.864 RESID 10 (L): 0.016 -0.172 -4.744 -1.808 -2.681 0.892 RESID 11 (Q): -1.906 -0.298 -3.294 -1.003 -7.379 -1.015 RESID 12 (Q): -1.713 -0.087 -2.126 -2.866 -2.876 -0.138 RESID 13 (C): 0.904 0.067 -2.298 -7.845 9.566 0.406 RESID 14 (C): 0.426 -0.167 -2.127 -3.076 4.142 0.942 RESID 15 (L): 0.936 0.125 -2.119 -2.909 -2.662 0.199 RESID 16 (T): 2.923 0.003 -1.967 -0.604 -2.405 0.102 RESID 17 (L): -2.268 0.062 -1.870 -2.747 -3.830 0.269 RESID 18 (R): -5.811 0.013 -2.310 -2.843 -3.113 -0.903 RESID 19 (T): -1.348 -0.122 -2.795 -3.081 -1.485 0.082 RESID 20 (E): -3.902 -0.107 -2.741 -2.656 -2.605 -0.237 RESID 21 (G): -0.465 ----- -2.902 -2.212 ----- -0.271 RESID 22 (K): -0.404 -0.052 -1.050 -2.281 -4.908 0.133 RESID 23 (E): 1.449 ----- -3.035 -3.176 -2.992 ----- RESID 24 (P): ----- -0.094 -2.393 -2.561 -2.649 ----- RESID 25 (D): -1.661 -0.089 -3.934 -0.017 -1.646 -0.176 RESID 26 (I): -5.090 ----- -2.933 -1.915 0.264 -0.188 RESID 27 (P): ----- 0.262 -3.517 -1.557 -2.965 ----- RESID 28 (L): 0.182 0.139 -2.651 -3.474 -2.798 0.646 RESID 29 (Y): -0.220 0.534 -1.202 -1.721 -2.115 0.864 RESID 30 (K): -3.096 ----- -3.104 -2.967 -1.635 0.734 RESID 31 (T): ----- -0.025 ----- -2.289 ----- ----- RESID 32 (L): 1.574 -0.015 -2.303 -3.374 -2.734 -0.005 RESID 33 (Q): 2.732 ----- -2.400 -1.180 -2.154 -0.114 RESID 34 (T): 3.939 -0.558 -3.852 -1.783 -1.639 0.018 RESID 35 (V): -3.556 0.183 -2.812 -3.243 -2.059 -0.610 RESID 36 (G): 0.016 ----- -4.295 -3.653 ----- -0.583 RESID 39 (H): ----- -0.075 -1.987 -1.387 -2.271 ----- RESID 40 (A): 4.585 0.123 -5.649 -2.742 -4.481 -0.740 RESID 41 (R): 1.617 0.296 -1.897 -2.609 -0.648 -0.186 RESID 42 (T): 1.939 -0.510 -1.988 -0.165 -3.840 0.512 RESID 43 (Y): 5.838 -0.077 -3.517 -2.123 -3.229 -0.041 RESID 44 (T): -2.777 0.376 -2.004 -2.985 -1.861 0.147 RESID 45 (V): 1.116 -0.186 -3.983 -3.329 -1.174 0.353 RESID 46 (A): -3.437 0.127 -4.231 -3.756 -0.499 0.285 RESID 47 (V): -6.014 0.747 -4.629 -6.447 -1.003 0.162 RESID 48 (Y): 2.709 0.277 -1.098 -1.405 0.111 1.347 RESID 49 (F): -2.963 -0.063 -2.734 -3.223 -2.571 -0.091 RESID 50 (K): 3.295 -0.288 -2.673 -2.222 -4.364 0.386 RESID 51 (G): 1.310 ----- -2.717 -2.435 ----- 0.697 RESID 52 (E): 1.082 0.033 -3.251 -2.998 -3.532 -0.559 RESID 53 (R): 2.078 ----- -2.838 -3.410 -3.212 -0.000 RESID 54 (I): 4.520 0.136 -2.131 -1.633 -1.686 0.534 RESID 55 (G): 0.895 ----- -1.770 -2.584 ----- -0.224 RESID 56 (C): 0.707 -0.114 -4.753 -4.057 10.013 1.570 RESID 57 (G): -1.190 ----- -3.122 -2.887 ----- 0.336 RESID 58 (K): -1.447 0.500 -1.261 -3.023 -1.762 0.241 RESID 59 (G): -0.874 ----- -3.893 -2.400 ----- 0.418 RESID 60 (P): ----- 0.451 -4.125 -2.371 -3.125 ----- RESID 61 (S): -0.940 ----- -3.441 -3.643 -3.010 -0.197 RESID 62 (K): ----- -0.801 -3.093 -2.291 -3.331 ----- RESID 63 (K): -1.821 -0.232 -2.853 -2.284 -2.333 0.019 RESID 64 (Q): -1.177 -0.141 -1.637 -2.670 -1.947 -0.716 RESID 65 (A): 1.441 -0.301 -3.365 -2.095 -2.315 -0.081 RESID 66 (K): -0.277 -0.274 -3.366 -1.611 -1.611 0.123 RESID 67 (M): -1.611 -0.225 -3.103 -2.150 -2.364 0.281 RESID 68 (G): -0.582 ----- -1.916 -2.129 ----- 0.192 RESID 69 (A): 2.636 -0.232 -3.371 -2.249 -3.362 0.189 RESID 70 (A): -1.320 0.052 -2.539 -2.284 -2.896 -0.305 RESID 71 (M): -2.149 0.039 -1.896 -2.604 -2.074 0.407 RESID 72 (D): -0.084 0.090 -2.940 -2.153 -0.235 -0.026 RESID 73 (A): -2.793 0.025 -2.520 -2.753 -2.097 0.396 RESID 74 (L): -2.571 0.250 -1.677 -2.117 -2.008 0.588 RESID 75 (E): 0.561 0.262 -1.617 -2.581 -2.480 -0.314 RESID 76 (K): 2.660 -0.142 -2.116 -1.070 -1.722 0.104 RESID 77 (Y): 4.883 -0.171 -2.667 -1.919 0.629 0.531 RESID 78 (N): 3.516 -0.246 -3.310 -4.111 -2.960 -0.220 RESID 79 (F): 0.005 ----- -2.670 -5.677 -3.236 -0.471 RESID 80 (P): ----- -0.158 -2.309 -3.110 -2.866 ----- RESID 81 (Q): 3.816 -0.274 -2.043 -2.797 -1.916 -0.041 DATA CS_STAT_INFO N RMS: 2.572 ppm Count: 66 Average Difference: -0.021 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 68 Average Difference: 0.002 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 2.897 ppm Count: 73 Average Difference: 2.736 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 2.829 ppm Count: 74 Average Difference: 2.541 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 3.189 ppm Count: 66 Average Difference: 1.942 +/- 2.548 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 65 Average Difference: -0.089 +/- 0.524 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.379 -0.146 RESID 6 (P): C 174.849 174.849 178.006 -3.157 RESID 6 (P): CA 62.494 62.494 63.141 -0.647 RESID 6 (P): CB 30.061 30.061 32.311 -2.250 RESID 7 (I): N 118.341 118.341 122.415 -4.074 RESID 7 (I): HA 3.556 3.556 3.792 -0.236 RESID 7 (I): C 177.294 177.294 177.794 -0.500 RESID 7 (I): CA 62.546 62.546 63.504 -0.958 RESID 7 (I): CB 34.984 34.984 37.589 -2.605 RESID 7 (I): H 7.420 7.420 8.675 -1.255 RESID 8 (S): N 118.043 118.043 115.206 2.837 RESID 8 (S): HA 4.140 4.140 3.910 0.230 RESID 8 (S): C 174.216 174.216 176.160 -1.944 RESID 8 (S): CA 58.686 58.686 61.541 -2.854 RESID 8 (S): CB 59.913 59.913 62.512 -2.599 RESID 8 (S): H 7.867 7.867 8.261 -0.394 RESID 9 (Q): N 121.528 121.528 121.671 -0.143 RESID 9 (Q): HA 3.894 3.894 4.031 -0.137 RESID 9 (Q): C 175.750 175.750 178.096 -2.346 RESID 9 (Q): CA 56.418 56.418 58.861 -2.443 RESID 9 (Q): CB 26.763 26.763 28.535 -1.772 RESID 9 (Q): H 8.384 8.384 7.705 0.679 RESID 10 (L): N 120.026 120.026 121.030 -1.004 RESID 10 (L): HA 3.903 3.903 4.106 -0.203 RESID 10 (L): C 174.336 174.336 178.951 -4.615 RESID 10 (L): CA 55.816 55.816 57.704 -1.888 RESID 10 (L): CB 38.168 38.168 41.020 -2.852 RESID 10 (L): H 8.357 8.357 7.773 0.584 RESID 11 (Q): N 116.550 116.550 118.676 -2.126 RESID 11 (Q): HA 3.591 3.591 3.978 -0.387 RESID 11 (Q): C 175.196 175.196 178.620 -3.424 RESID 11 (Q): CA 57.729 57.729 58.929 -1.200 RESID 11 (Q): CB 20.954 20.954 28.358 -7.404 RESID 11 (Q): H 7.445 7.445 8.289 -0.844 RESID 12 (Q): N 116.948 116.948 119.146 -2.198 RESID 12 (Q): HA 3.940 3.940 4.048 -0.108 RESID 12 (Q): C 176.463 176.463 178.967 -2.504 RESID 12 (Q): CA 56.111 56.111 58.892 -2.781 RESID 12 (Q): CB 25.406 25.406 28.494 -3.087 RESID 12 (Q): H 8.159 8.159 8.622 -0.463 RESID 13 (C): N 119.104 119.104 119.444 -0.340 RESID 13 (C): HA 4.246 4.246 4.140 0.106 RESID 13 (C): C 174.884 174.884 177.314 -2.430 RESID 13 (C): CA 55.688 55.688 63.386 -7.698 RESID 13 (C): CB 36.819 36.819 27.249 9.570 RESID 13 (C): H 8.255 8.255 7.969 0.286 RESID 14 (C): N 119.738 119.738 119.217 0.521 RESID 14 (C): HA 3.872 3.872 4.131 -0.259 RESID 14 (C): C 174.825 174.825 176.552 -1.727 RESID 14 (C): CA 59.649 59.649 64.128 -4.479 RESID 14 (C): CB 30.799 30.799 27.236 3.563 RESID 14 (C): H 8.472 8.472 7.914 0.558 RESID 15 (L): N 120.206 120.206 119.029 1.177 RESID 15 (L): HA 4.164 4.164 3.937 0.227 RESID 15 (L): C 176.334 176.334 177.462 -1.128 RESID 15 (L): CA 55.008 55.008 57.400 -2.392 RESID 15 (L): CB 39.276 39.276 41.272 -1.996 RESID 15 (L): H 7.875 7.875 7.582 0.293 RESID 16 (T): N 111.015 111.015 108.951 2.064 RESID 16 (T): HA 4.188 4.188 4.221 -0.033 RESID 16 (T): C 172.543 172.543 175.994 -3.451 RESID 16 (T): CA 61.556 61.556 62.860 -1.304 RESID 16 (T): CB 67.074 67.074 69.326 -2.252 RESID 16 (T): H 7.636 7.636 7.669 -0.033 RESID 17 (L): N 121.097 121.097 126.106 -5.009 RESID 17 (L): HA 4.366 4.366 4.276 0.090 RESID 17 (L): C 174.215 174.215 174.650 -0.435 RESID 17 (L): CA 52.269 52.269 54.231 -1.962 RESID 17 (L): CB 39.018 39.018 40.690 -1.672 RESID 17 (L): H 7.364 7.364 7.985 -0.621 RESID 18 (R): N 120.709 120.709 120.917 -0.208 RESID 18 (R): HA 4.371 4.371 4.300 0.071 RESID 18 (R): C 173.362 173.362 175.918 -2.556 RESID 18 (R): CA 53.709 53.709 56.296 -2.587 RESID 18 (R): CB 28.038 28.038 29.832 -1.794 RESID 18 (R): H 7.555 7.555 7.876 -0.321 RESID 19 (T): N 118.668 118.668 121.900 -3.232 RESID 19 (T): HA 4.387 4.387 4.542 -0.155 RESID 19 (T): C 171.580 171.580 172.953 -1.373 RESID 19 (T): CA 58.936 58.936 61.335 -2.399 RESID 19 (T): CB 67.672 67.672 71.452 -3.780 RESID 19 (T): H 8.540 8.540 8.363 0.177 RESID 20 (E): N 124.039 124.039 127.172 -3.133 RESID 20 (E): HA 4.075 4.075 4.144 -0.069 RESID 20 (E): C 174.446 174.446 177.334 -2.888 RESID 20 (E): CA 54.949 54.949 58.048 -3.099 RESID 20 (E): CB 26.872 26.872 29.862 -2.990 RESID 20 (E): H 8.586 8.586 8.836 -0.250 RESID 21 (G): N 111.169 111.169 112.578 -1.409 RESID 21 (G): C 171.105 171.105 174.351 -3.246 RESID 21 (G): CA 42.662 42.662 44.786 -2.124 RESID 21 (G): H 8.552 8.552 8.780 -0.228 RESID 22 (K): N 119.376 119.376 121.471 -2.095 RESID 22 (K): HA 4.453 4.453 4.444 0.009 RESID 22 (K): C 173.525 173.525 176.650 -3.125 RESID 22 (K): CA 52.416 52.416 56.006 -3.590 RESID 22 (K): CB 31.336 31.336 33.675 -2.340 RESID 22 (K): H 7.798 7.798 7.713 0.085 RESID 23 (E): N 122.631 122.631 123.215 -0.584 RESID 23 (E): C 172.069 172.069 175.562 -3.493 RESID 23 (E): CA 51.739 51.739 55.331 -3.592 RESID 23 (E): CB 26.486 26.486 29.315 -2.829 RESID 24 (P): HA 4.402 4.402 4.305 0.097 RESID 24 (P): C 173.547 173.547 176.152 -2.605 RESID 24 (P): CA 60.521 60.521 62.934 -2.413 RESID 24 (P): CB 29.522 29.522 32.289 -2.767 RESID 25 (D): N 121.674 121.674 116.983 4.691 RESID 25 (D): HA 4.657 4.657 4.371 0.286 RESID 25 (D): C 171.891 171.891 175.182 -3.291 RESID 25 (D): CA 53.718 53.718 55.263 -1.545 RESID 25 (D): CB 40.677 40.677 40.687 -0.010 RESID 25 (D): H 8.232 8.232 8.629 -0.397 RESID 26 (I): N 116.402 116.402 115.172 1.230 RESID 26 (I): C 171.291 171.291 173.287 -1.996 RESID 26 (I): CA 55.315 55.315 57.529 -2.214 RESID 26 (I): CB 37.365 37.365 39.261 -1.896 RESID 26 (I): H 8.108 8.108 8.109 -0.001 RESID 27 (P): HA 4.723 4.723 3.631 1.092 RESID 27 (P): C 172.234 172.234 175.129 -2.895 RESID 27 (P): CA 60.676 60.676 62.123 -1.447 RESID 27 (P): CB 29.510 29.510 31.913 -2.403 RESID 28 (L): N 124.504 124.504 122.877 1.627 RESID 28 (L): HA 4.712 4.712 4.614 0.098 RESID 28 (L): C 172.463 172.463 175.020 -2.557 RESID 28 (L): CA 50.999 50.999 53.490 -2.491 RESID 28 (L): CB 42.433 42.433 46.246 -3.813 RESID 28 (L): H 8.477 8.477 7.356 1.121 RESID 29 (Y): N 123.137 123.137 122.348 0.789 RESID 29 (Y): HA 5.285 5.285 4.719 0.566 RESID 29 (Y): C 173.614 173.614 175.044 -1.430 RESID 29 (Y): CA 54.959 54.959 56.968 -2.009 RESID 29 (Y): CB 37.328 37.328 38.353 -1.025 RESID 29 (Y): H 8.907 8.907 8.011 0.896 RESID 30 (K): N 122.426 122.426 123.556 -1.130 RESID 30 (K): C 172.500 172.500 174.967 -2.467 RESID 30 (K): CA 52.399 52.399 54.618 -2.219 RESID 30 (K): CB 34.086 34.086 35.015 -0.929 RESID 30 (K): H 9.344 9.344 8.383 0.961 RESID 31 (T): HA 4.510 4.510 5.098 -0.588 RESID 31 (T): CA 60.787 60.787 61.797 -1.010 RESID 32 (L): N 129.198 129.198 126.019 3.179 RESID 32 (L): HA 4.440 4.440 4.517 -0.077 RESID 32 (L): C 174.368 174.368 176.688 -2.320 RESID 32 (L): CA 52.683 52.683 56.004 -3.321 RESID 32 (L): CB 40.207 40.207 43.255 -3.048 RESID 32 (L): H 9.019 9.019 8.803 0.216 RESID 33 (Q): N 115.992 115.992 115.959 0.033 RESID 33 (Q): C 171.615 171.615 174.230 -2.615 RESID 33 (Q): CA 53.264 53.264 55.139 -1.875 RESID 33 (Q): CB 28.844 28.844 32.045 -3.201 RESID 33 (Q): H 7.689 7.689 7.944 -0.255 RESID 34 (T): N 119.608 119.608 115.506 4.102 RESID 34 (T): HA 4.489 4.489 4.782 -0.293 RESID 34 (T): C 170.622 170.622 173.819 -3.197 RESID 34 (T): CA 59.144 59.144 60.489 -1.345 RESID 34 (T): CB 67.805 67.805 69.994 -2.189 RESID 34 (T): H 8.345 8.345 8.379 -0.034 RESID 35 (V): N 120.795 120.795 120.992 -0.197 RESID 35 (V): HA 4.492 4.492 4.406 0.086 RESID 35 (V): C 172.242 172.242 174.489 -2.247 RESID 35 (V): CA 57.697 57.697 60.656 -2.959 RESID 35 (V): CB 32.804 32.804 36.103 -3.299 RESID 35 (V): H 8.134 8.134 8.775 -0.641 RESID 36 (G): N 110.608 110.608 110.210 0.398 RESID 36 (G): C 169.453 169.453 173.271 -3.818 RESID 36 (G): CA 41.094 41.094 43.649 -2.555 RESID 36 (G): H 8.229 8.229 8.537 -0.308 RESID 39 (H): HA 4.631 4.631 4.394 0.237 RESID 39 (H): C 172.140 172.140 175.738 -3.598 RESID 39 (H): CA 53.584 53.584 58.105 -4.521 RESID 39 (H): CB 27.736 27.736 30.120 -2.384 RESID 40 (A): N 128.155 128.155 122.099 6.056 RESID 40 (A): HA 4.422 4.422 4.532 -0.110 RESID 40 (A): C 171.693 171.693 176.541 -4.848 RESID 40 (A): CA 48.979 48.979 51.516 -2.537 RESID 40 (A): CB 15.335 15.335 20.416 -5.081 RESID 40 (A): H 7.582 7.582 7.810 -0.228 RESID 41 (R): N 122.997 122.997 120.177 2.820 RESID 41 (R): HA 4.467 4.467 4.396 0.071 RESID 41 (R): C 174.236 174.236 176.457 -2.221 RESID 41 (R): CA 52.715 52.715 56.177 -3.462 RESID 41 (R): CB 29.506 29.506 31.249 -1.743 RESID 41 (R): H 8.090 8.090 8.538 -0.448 RESID 42 (T): N 116.202 116.202 111.921 4.281 RESID 42 (T): HA 4.448 4.448 5.074 -0.626 RESID 42 (T): C 171.192 171.192 173.043 -1.851 RESID 42 (T): CA 59.750 59.750 60.225 -0.475 RESID 42 (T): CB 67.917 67.917 71.776 -3.859 RESID 42 (T): H 8.572 8.572 8.751 -0.179 RESID 43 (Y): N 127.687 127.687 120.712 6.975 RESID 43 (Y): HA 4.719 4.719 4.959 -0.240 RESID 43 (Y): C 172.160 172.160 174.880 -2.720 RESID 43 (Y): CA 54.921 54.921 56.796 -1.875 RESID 43 (Y): CB 38.220 38.220 42.414 -4.194 RESID 43 (Y): H 9.255 9.255 9.082 0.173 RESID 44 (T): N 117.178 117.178 117.313 -0.135 RESID 44 (T): HA 5.162 5.162 5.124 0.038 RESID 44 (T): C 171.330 171.330 173.299 -1.969 RESID 44 (T): CA 59.299 59.299 60.237 -0.938 RESID 44 (T): CB 67.619 67.619 70.118 -2.499 RESID 44 (T): H 8.699 8.699 8.308 0.391 RESID 45 (V): N 128.199 128.199 121.368 6.831 RESID 45 (V): HA 4.177 4.177 5.324 -1.147 RESID 45 (V): C 169.635 169.635 173.275 -3.640 RESID 45 (V): CA 57.558 57.558 59.021 -1.463 RESID 45 (V): CB 32.829 32.829 35.674 -2.845 RESID 45 (V): H 9.331 9.331 9.042 0.289 RESID 46 (A): N 126.929 126.929 124.471 2.458 RESID 46 (A): HA 5.260 5.260 5.118 0.142 RESID 46 (A): C 171.973 171.973 176.070 -4.097 RESID 46 (A): CA 46.865 46.865 51.209 -4.344 RESID 46 (A): CB 21.198 21.198 22.091 -0.893 RESID 46 (A): H 8.961 8.961 8.130 0.831 RESID 47 (V): N 118.914 118.914 124.588 -5.674 RESID 47 (V): HA 4.961 4.961 4.250 0.711 RESID 47 (V): C 170.285 170.285 175.118 -4.833 RESID 47 (V): CA 55.384 55.384 61.944 -6.560 RESID 47 (V): CB 32.098 32.098 33.137 -1.039 RESID 47 (V): H 8.248 8.248 8.341 -0.093 RESID 48 (Y): N 126.815 126.815 124.109 2.706 RESID 48 (Y): HA 5.217 5.217 5.068 0.149 RESID 48 (Y): C 172.504 172.504 173.450 -0.946 RESID 48 (Y): CA 53.610 53.610 55.092 -1.482 RESID 48 (Y): CB 40.339 40.339 39.019 1.320 RESID 48 (Y): H 9.274 9.274 8.072 1.202 RESID 49 (F): N 119.234 119.234 125.203 -5.969 RESID 49 (F): HA 4.766 4.766 4.698 0.068 RESID 49 (F): C 172.390 172.390 175.521 -3.131 RESID 49 (F): CA 54.128 54.128 56.679 -2.551 RESID 49 (F): CB 40.240 40.240 42.275 -2.034 RESID 49 (F): H 9.024 9.024 9.129 -0.105 RESID 50 (K): N 128.064 128.064 123.590 4.474 RESID 50 (K): HA 3.502 3.502 3.951 -0.449 RESID 50 (K): C 173.659 173.659 176.021 -2.362 RESID 50 (K): CA 54.906 54.906 57.401 -2.495 RESID 50 (K): CB 26.726 26.726 29.979 -3.253 RESID 50 (K): H 9.035 9.035 8.969 0.066 RESID 51 (G): N 104.286 104.286 104.670 -0.384 RESID 51 (G): C 170.970 170.970 173.818 -2.848 RESID 51 (G): CA 42.553 42.553 44.984 -2.431 RESID 51 (G): H 8.893 8.893 8.452 0.441 RESID 52 (E): N 121.087 121.087 120.195 0.892 RESID 52 (E): HA 4.617 4.617 4.651 -0.034 RESID 52 (E): C 172.477 172.477 175.237 -2.760 RESID 52 (E): CA 51.709 51.709 54.620 -2.911 RESID 52 (E): CB 29.248 29.248 32.642 -3.394 RESID 52 (E): H 7.710 7.710 8.555 -0.845 RESID 53 (R): N 126.720 126.720 128.073 -1.353 RESID 53 (R): C 173.977 173.977 176.570 -2.593 RESID 53 (R): CA 54.250 54.250 56.958 -2.708 RESID 53 (R): CB 27.373 27.373 30.472 -3.099 RESID 53 (R): H 8.919 8.919 9.003 -0.084 RESID 54 (I): N 122.215 122.215 119.430 2.785 RESID 54 (I): HA 4.549 4.549 4.597 -0.048 RESID 54 (I): C 172.161 172.161 173.968 -1.807 RESID 54 (I): CA 58.807 58.807 60.094 -1.287 RESID 54 (I): CB 37.207 37.207 38.953 -1.746 RESID 54 (I): H 8.920 8.920 8.183 0.737 RESID 55 (G): N 107.034 107.034 108.484 -1.450 RESID 55 (G): C 169.649 169.649 172.385 -2.736 RESID 55 (G): CA 42.712 42.712 45.656 -2.944 RESID 55 (G): H 7.233 7.233 7.722 -0.489 RESID 56 (C): N 121.361 121.361 119.830 1.531 RESID 56 (C): HA 5.264 5.264 5.602 -0.338 RESID 56 (C): C 169.550 169.550 173.979 -4.429 RESID 56 (C): CA 53.638 53.638 56.711 -3.073 RESID 56 (C): CB 40.291 40.291 30.884 9.407 RESID 56 (C): H 9.739 9.739 8.478 1.261 RESID 57 (G): N 113.662 113.662 110.560 3.102 RESID 57 (G): C 168.036 168.036 171.442 -3.406 RESID 57 (G): CA 41.978 41.978 45.379 -3.401 RESID 57 (G): H 9.408 9.408 8.824 0.584 RESID 58 (K): N 117.565 117.565 118.128 -0.563 RESID 58 (K): HA 5.981 5.981 5.420 0.561 RESID 58 (K): C 174.185 174.185 175.197 -1.012 RESID 58 (K): CA 51.418 51.418 54.821 -3.402 RESID 58 (K): CB 34.533 34.533 36.402 -1.869 RESID 58 (K): H 8.427 8.427 8.377 0.050 RESID 59 (G): N 106.060 106.060 107.382 -1.322 RESID 59 (G): C 168.361 168.361 172.315 -3.954 RESID 59 (G): CA 43.281 43.281 45.743 -2.462 RESID 59 (G): H 8.534 8.534 8.148 0.386 RESID 60 (P): HA 5.242 5.242 4.806 0.436 RESID 60 (P): C 172.019 172.019 176.392 -4.373 RESID 60 (P): CA 61.161 61.161 63.636 -2.475 RESID 60 (P): CB 29.185 29.185 32.361 -3.176 RESID 61 (S): N 110.749 110.749 112.639 -1.890 RESID 61 (S): C 170.857 170.857 174.226 -3.369 RESID 61 (S): CA 53.387 53.387 57.037 -3.650 RESID 61 (S): CB 63.795 63.795 66.384 -2.589 RESID 61 (S): H 7.289 7.289 7.483 -0.194 RESID 62 (K): HA 3.155 3.155 4.023 -0.868 RESID 62 (K): C 175.308 175.308 178.087 -2.779 RESID 62 (K): CA 57.915 57.915 59.106 -1.191 RESID 62 (K): CB 28.989 28.989 32.304 -3.315 RESID 63 (K): N 118.188 118.188 120.356 -2.168 RESID 63 (K): HA 3.709 3.709 3.942 -0.233 RESID 63 (K): C 175.856 175.856 178.630 -2.774 RESID 63 (K): CA 57.097 57.097 59.682 -2.585 RESID 63 (K): CB 29.746 29.746 31.806 -2.060 RESID 63 (K): H 8.246 8.246 8.265 -0.019 RESID 64 (Q): N 116.733 116.733 118.487 -1.754 RESID 64 (Q): HA 3.927 3.927 4.122 -0.195 RESID 64 (Q): C 176.277 176.277 178.179 -1.902 RESID 64 (Q): CA 56.240 56.240 58.652 -2.412 RESID 64 (Q): CB 26.506 26.506 28.343 -1.837 RESID 64 (Q): H 7.701 7.701 7.800 -0.099 RESID 65 (A): N 123.381 123.381 121.876 1.505 RESID 65 (A): HA 3.726 3.726 4.099 -0.373 RESID 65 (A): C 175.750 175.750 179.547 -3.797 RESID 65 (A): CA 53.009 53.009 54.937 -1.928 RESID 65 (A): CB 16.089 16.089 18.394 -2.305 RESID 65 (A): H 7.933 7.933 7.835 0.098 RESID 66 (K): N 118.715 118.715 120.236 -1.521 RESID 66 (K): HA 3.626 3.626 3.945 -0.319 RESID 66 (K): C 175.275 175.275 178.978 -3.703 RESID 66 (K): CA 57.658 57.658 59.806 -2.148 RESID 66 (K): CB 30.268 30.268 32.413 -2.145 RESID 66 (K): H 8.353 8.353 8.206 0.147 RESID 67 (M): N 117.211 117.211 117.233 -0.022 RESID 67 (M): HA 3.821 3.821 4.171 -0.350 RESID 67 (M): C 175.660 175.660 178.675 -3.015 RESID 67 (M): CA 56.845 56.845 58.587 -1.742 RESID 67 (M): CB 29.950 29.950 31.698 -1.748 RESID 67 (M): H 8.011 8.011 7.908 0.103 RESID 68 (G): N 105.985 105.985 107.754 -1.769 RESID 68 (G): C 173.545 173.545 175.610 -2.065 RESID 68 (G): CA 44.643 44.643 46.382 -1.739 RESID 68 (G): H 8.094 8.094 7.849 0.245 RESID 69 (A): N 127.579 127.579 125.122 2.457 RESID 69 (A): HA 3.841 3.841 4.095 -0.254 RESID 69 (A): C 175.840 175.840 179.361 -3.521 RESID 69 (A): CA 52.512 52.512 54.754 -2.242 RESID 69 (A): CB 15.069 15.069 18.588 -3.519 RESID 69 (A): H 8.437 8.437 8.593 -0.156 RESID 70 (A): N 119.968 119.968 121.076 -1.108 RESID 70 (A): HA 4.003 4.003 4.048 -0.045 RESID 70 (A): C 176.847 176.847 179.345 -2.498 RESID 70 (A): CA 52.759 52.759 55.087 -2.328 RESID 70 (A): CB 15.297 15.297 18.209 -2.912 RESID 70 (A): H 8.219 8.219 8.773 -0.554 RESID 71 (M): N 115.754 115.754 118.448 -2.694 RESID 71 (M): HA 4.010 4.010 4.034 -0.024 RESID 71 (M): C 175.596 175.596 177.618 -2.022 RESID 71 (M): CA 56.613 56.613 59.404 -2.791 RESID 71 (M): CB 30.407 30.407 32.407 -2.000 RESID 71 (M): H 8.294 8.294 7.966 0.328 RESID 72 (D): N 120.287 120.287 120.093 0.194 RESID 72 (D): HA 4.389 4.389 4.349 0.040 RESID 72 (D): C 175.052 175.052 178.250 -3.198 RESID 72 (D): CA 54.995 54.995 57.389 -2.394 RESID 72 (D): CB 40.461 40.461 40.695 -0.234 RESID 72 (D): H 8.045 8.045 7.854 0.191 RESID 73 (A): N 119.640 119.640 122.998 -3.358 RESID 73 (A): HA 4.188 4.188 4.372 -0.184 RESID 73 (A): C 177.251 177.251 179.937 -2.686 RESID 73 (A): CA 52.041 52.041 54.968 -2.927 RESID 73 (A): CB 16.473 16.473 18.731 -2.258 RESID 73 (A): H 8.028 8.028 7.725 0.303 RESID 74 (L): N 117.010 117.010 121.010 -4.000 RESID 74 (L): HA 3.992 3.992 4.136 -0.144 RESID 74 (L): C 176.643 176.643 178.904 -2.261 RESID 74 (L): CA 55.519 55.519 57.708 -2.188 RESID 74 (L): CB 39.698 39.698 41.862 -2.164 RESID 74 (L): H 8.397 8.397 8.521 -0.124 RESID 75 (E): N 117.709 117.709 118.329 -0.620 RESID 75 (E): HA 4.109 4.109 4.104 0.005 RESID 75 (E): C 175.976 175.976 178.660 -2.684 RESID 75 (E): CA 55.916 55.916 58.364 -2.448 RESID 75 (E): CB 27.425 27.425 29.776 -2.351 RESID 75 (E): H 7.812 7.812 8.305 -0.493 RESID 76 (K): N 117.440 117.440 118.544 -1.104 RESID 76 (K): HA 4.140 4.140 4.128 0.012 RESID 76 (K): C 174.882 174.882 176.830 -1.948 RESID 76 (K): CA 55.187 55.187 58.236 -3.050 RESID 76 (K): CB 31.270 31.270 33.789 -2.519 RESID 76 (K): H 7.892 7.892 7.920 -0.028 RESID 77 (Y): N 120.225 120.225 117.884 2.341 RESID 77 (Y): HA 4.044 4.044 4.508 -0.464 RESID 77 (Y): C 172.041 172.041 173.030 -0.989 RESID 77 (Y): CA 56.878 56.878 57.424 -0.546 RESID 77 (Y): CB 35.852 35.852 40.401 -4.550 RESID 77 (Y): H 8.149 8.149 8.024 0.125 RESID 78 (N): N 121.088 121.088 124.072 -2.984 RESID 78 (N): HA 4.537 4.537 4.587 -0.050 RESID 78 (N): C 171.116 171.116 173.542 -2.426 RESID 78 (N): CA 49.866 49.866 51.912 -2.046 RESID 78 (N): CB 35.302 35.302 38.301 -2.999 RESID 78 (N): H 7.436 7.436 7.865 -0.429 RESID 79 (F): N 122.211 122.211 123.001 -0.790 RESID 79 (F): C 171.220 171.220 174.443 -3.223 RESID 79 (F): CA 54.195 54.195 59.919 -5.724 RESID 79 (F): CB 35.969 35.969 37.850 -1.881 RESID 79 (F): H 7.901 7.901 8.459 -0.558 RESID 80 (P): HA 4.367 4.367 4.475 -0.108 RESID 80 (P): C 173.721 173.721 175.941 -2.220 RESID 80 (P): CA 60.634 60.634 63.110 -2.476 RESID 80 (P): CB 29.356 29.356 32.236 -2.880 RESID 81 (Q): N 120.432 120.432 120.698 -0.266 RESID 81 (Q): HA 4.232 4.232 4.170 0.062 RESID 81 (Q): C 172.475 172.475 176.477 -4.002 RESID 81 (Q): CA 53.216 53.216 57.669 -4.453 RESID 81 (Q): CB 26.823 26.823 28.543 -1.720 RESID 81 (Q): H 8.347 8.347 8.620 -0.273 N HA C CA CB H RESID 7 (I): -4.074 -0.236 -0.500 -0.958 -2.605 -1.255 RESID 8 (S): 2.837 0.230 -1.944 -2.854 -2.599 -0.394 RESID 9 (Q): -0.143 -0.137 -2.346 -2.443 -1.772 0.679 RESID 10 (L): -1.004 -0.203 -4.615 -1.888 -2.852 0.584 RESID 11 (Q): -2.126 -0.387 -3.424 -1.200 -7.404 -0.844 RESID 12 (Q): -2.198 -0.108 -2.504 -2.781 -3.087 -0.463 RESID 13 (C): -0.340 0.106 -2.430 -7.698 9.570 0.286 RESID 14 (C): 0.521 -0.259 -1.727 -4.479 3.563 0.558 RESID 15 (L): 1.177 0.227 -1.128 -2.392 -1.996 0.293 RESID 16 (T): 2.064 -0.033 -3.451 -1.304 -2.252 -0.033 RESID 17 (L): -5.009 0.090 -0.435 -1.962 -1.672 -0.621 RESID 18 (R): -0.208 0.071 -2.556 -2.587 -1.794 -0.321 RESID 19 (T): -3.232 -0.155 -1.373 -2.399 -3.780 0.177 RESID 20 (E): -3.133 -0.069 -2.888 -3.099 -2.990 -0.250 RESID 21 (G): -1.409 ----- -3.246 -2.124 ----- -0.228 RESID 22 (K): -2.095 0.009 -3.125 -3.590 -2.340 0.085 RESID 23 (E): -0.584 ----- -3.493 -3.592 -2.829 ----- RESID 24 (P): ----- 0.097 -2.605 -2.413 -2.767 ----- RESID 25 (D): 4.691 0.286 -3.291 -1.545 -0.010 -0.397 RESID 26 (I): 1.230 ----- -1.996 -2.214 -1.896 -0.001 RESID 27 (P): ----- 1.092 -2.895 -1.447 -2.403 ----- RESID 28 (L): 1.627 0.098 -2.557 -2.491 -3.813 1.121 RESID 29 (Y): 0.789 0.566 -1.430 -2.009 -1.025 0.896 RESID 30 (K): -1.130 ----- -2.467 -2.219 -0.929 0.961 RESID 31 (T): ----- -0.588 ----- -1.010 ----- ----- RESID 32 (L): 3.179 -0.077 -2.320 -3.321 -3.048 0.216 RESID 33 (Q): 0.033 ----- -2.615 -1.875 -3.201 -0.255 RESID 34 (T): 4.102 -0.293 -3.197 -1.345 -2.189 -0.034 RESID 35 (V): -0.197 0.086 -2.247 -2.959 -3.299 -0.641 RESID 36 (G): 0.398 ----- -3.818 -2.555 ----- -0.308 RESID 39 (H): ----- 0.237 -3.598 -4.521 -2.384 ----- RESID 40 (A): 6.056 -0.110 -4.848 -2.537 -5.081 -0.228 RESID 41 (R): 2.820 0.071 -2.221 -3.462 -1.743 -0.448 RESID 42 (T): 4.281 -0.626 -1.851 -0.475 -3.859 -0.179 RESID 43 (Y): 6.975 -0.240 -2.720 -1.875 -4.194 0.173 RESID 44 (T): -0.135 0.038 -1.969 -0.938 -2.499 0.391 RESID 45 (V): 6.831 -1.147 -3.640 -1.463 -2.845 0.289 RESID 46 (A): 2.458 0.142 -4.097 -4.344 -0.893 0.831 RESID 47 (V): -5.674 0.711 -4.833 -6.560 -1.039 -0.093 RESID 48 (Y): 2.706 0.149 -0.946 -1.482 1.320 1.202 RESID 49 (F): -5.969 0.068 -3.131 -2.551 -2.034 -0.105 RESID 50 (K): 4.474 -0.449 -2.362 -2.495 -3.253 0.066 RESID 51 (G): -0.384 ----- -2.848 -2.431 ----- 0.441 RESID 52 (E): 0.892 -0.034 -2.760 -2.911 -3.394 -0.845 RESID 53 (R): -1.353 ----- -2.593 -2.708 -3.099 -0.084 RESID 54 (I): 2.785 -0.048 -1.807 -1.287 -1.746 0.737 RESID 55 (G): -1.450 ----- -2.736 -2.944 ----- -0.489 RESID 56 (C): 1.531 -0.338 -4.429 -3.073 9.407 1.261 RESID 57 (G): 3.102 ----- -3.406 -3.401 ----- 0.584 RESID 58 (K): -0.563 0.561 -1.012 -3.402 -1.869 0.050 RESID 59 (G): -1.322 ----- -3.954 -2.462 ----- 0.386 RESID 60 (P): ----- 0.436 -4.373 -2.475 -3.176 ----- RESID 61 (S): -1.890 ----- -3.369 -3.650 -2.589 -0.194 RESID 62 (K): ----- -0.868 -2.779 -1.191 -3.315 ----- RESID 63 (K): -2.168 -0.233 -2.774 -2.585 -2.060 -0.019 RESID 64 (Q): -1.754 -0.195 -1.902 -2.412 -1.837 -0.099 RESID 65 (A): 1.505 -0.373 -3.797 -1.928 -2.305 0.098 RESID 66 (K): -1.521 -0.319 -3.703 -2.148 -2.145 0.147 RESID 67 (M): -0.022 -0.350 -3.015 -1.742 -1.748 0.103 RESID 68 (G): -1.769 ----- -2.065 -1.739 ----- 0.245 RESID 69 (A): 2.457 -0.254 -3.521 -2.242 -3.519 -0.156 RESID 70 (A): -1.108 -0.045 -2.498 -2.328 -2.912 -0.554 RESID 71 (M): -2.694 -0.024 -2.022 -2.791 -2.000 0.328 RESID 72 (D): 0.194 0.040 -3.198 -2.394 -0.234 0.191 RESID 73 (A): -3.358 -0.184 -2.686 -2.927 -2.258 0.303 RESID 74 (L): -4.000 -0.144 -2.261 -2.188 -2.164 -0.124 RESID 75 (E): -0.620 0.005 -2.684 -2.448 -2.351 -0.493 RESID 76 (K): -1.104 0.012 -1.948 -3.050 -2.519 -0.028 RESID 77 (Y): 2.341 -0.464 -0.989 -0.546 -4.550 0.125 RESID 78 (N): -2.984 -0.050 -2.426 -2.046 -2.999 -0.429 RESID 79 (F): -0.790 ----- -3.223 -5.724 -1.881 -0.558 RESID 80 (P): ----- -0.108 -2.220 -2.476 -2.880 ----- RESID 81 (Q): -0.266 0.062 -4.002 -4.453 -1.720 -0.273 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 66 Average Difference: -0.065 +/- 2.806 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 68 Average Difference: 0.041 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 2.889 ppm Count: 73 Average Difference: 2.726 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 2.826 ppm Count: 74 Average Difference: 2.543 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 3.196 ppm Count: 66 Average Difference: 2.031 +/- 2.487 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 65 Average Difference: -0.036 +/- 0.505 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.444 -0.211 RESID 6 (P): C 174.849 174.849 178.172 -3.323 RESID 6 (P): CA 62.494 62.494 62.562 -0.068 RESID 6 (P): CB 30.061 30.061 32.426 -2.365 RESID 7 (I): N 118.341 118.341 122.267 -3.926 RESID 7 (I): HA 3.556 3.556 3.751 -0.195 RESID 7 (I): C 177.294 177.294 177.534 -0.240 RESID 7 (I): CA 62.546 62.546 63.051 -0.505 RESID 7 (I): CB 34.984 34.984 37.683 -2.699 RESID 7 (I): H 7.420 7.420 8.725 -1.305 RESID 8 (S): N 118.043 118.043 115.296 2.747 RESID 8 (S): HA 4.140 4.140 3.929 0.211 RESID 8 (S): C 174.216 174.216 176.447 -2.231 RESID 8 (S): CA 58.686 58.686 62.068 -3.382 RESID 8 (S): CB 59.913 59.913 62.600 -2.687 RESID 8 (S): H 7.867 7.867 8.174 -0.307 RESID 9 (Q): N 121.528 121.528 121.874 -0.346 RESID 9 (Q): HA 3.894 3.894 4.082 -0.188 RESID 9 (Q): C 175.750 175.750 178.109 -2.359 RESID 9 (Q): CA 56.418 56.418 58.615 -2.197 RESID 9 (Q): CB 26.763 26.763 28.228 -1.465 RESID 9 (Q): H 8.384 8.384 7.538 0.846 RESID 10 (L): N 120.026 120.026 119.910 0.116 RESID 10 (L): HA 3.903 3.903 3.943 -0.040 RESID 10 (L): C 174.336 174.336 179.049 -4.713 RESID 10 (L): CA 55.816 55.816 57.849 -2.033 RESID 10 (L): CB 38.168 38.168 41.607 -3.439 RESID 10 (L): H 8.357 8.357 8.043 0.314 RESID 11 (Q): N 116.550 116.550 118.314 -1.764 RESID 11 (Q): HA 3.591 3.591 3.781 -0.190 RESID 11 (Q): C 175.196 175.196 177.835 -2.639 RESID 11 (Q): CA 57.729 57.729 58.649 -0.920 RESID 11 (Q): CB 20.954 20.954 28.211 -7.257 RESID 11 (Q): H 7.445 7.445 8.668 -1.223 RESID 12 (Q): N 116.948 116.948 120.417 -3.469 RESID 12 (Q): HA 3.940 3.940 4.050 -0.110 RESID 12 (Q): C 176.463 176.463 178.440 -1.977 RESID 12 (Q): CA 56.111 56.111 59.114 -3.003 RESID 12 (Q): CB 25.406 25.406 28.517 -3.111 RESID 12 (Q): H 8.159 8.159 8.298 -0.139 RESID 13 (C): N 119.104 119.104 118.179 0.925 RESID 13 (C): HA 4.246 4.246 4.137 0.109 RESID 13 (C): C 174.884 174.884 177.713 -2.829 RESID 13 (C): CA 55.688 55.688 63.786 -8.098 RESID 13 (C): CB 36.819 36.819 27.418 9.401 RESID 13 (C): H 8.255 8.255 7.852 0.403 RESID 14 (C): N 119.738 119.738 119.505 0.233 RESID 14 (C): HA 3.872 3.872 4.089 -0.217 RESID 14 (C): C 174.825 174.825 175.977 -1.152 RESID 14 (C): CA 59.649 59.649 62.193 -2.544 RESID 14 (C): CB 30.799 30.799 26.621 4.178 RESID 14 (C): H 8.472 8.472 7.619 0.853 RESID 15 (L): N 120.206 120.206 117.991 2.215 RESID 15 (L): HA 4.164 4.164 3.944 0.220 RESID 15 (L): C 176.334 176.334 178.516 -2.182 RESID 15 (L): CA 55.008 55.008 57.470 -2.462 RESID 15 (L): CB 39.276 39.276 42.544 -3.268 RESID 15 (L): H 7.875 7.875 8.013 -0.138 RESID 16 (T): N 111.015 111.015 109.496 1.519 RESID 16 (T): HA 4.188 4.188 4.296 -0.108 RESID 16 (T): C 172.543 172.543 175.149 -2.606 RESID 16 (T): CA 61.556 61.556 63.419 -1.863 RESID 16 (T): CB 67.074 67.074 69.793 -2.719 RESID 16 (T): H 7.636 7.636 7.733 -0.097 RESID 17 (L): N 121.097 121.097 121.065 0.032 RESID 17 (L): HA 4.366 4.366 3.923 0.443 RESID 17 (L): C 174.215 174.215 175.074 -0.859 RESID 17 (L): CA 52.269 52.269 55.030 -2.761 RESID 17 (L): CB 39.018 39.018 41.469 -2.451 RESID 17 (L): H 7.364 7.364 7.401 -0.037 RESID 18 (R): N 120.709 120.709 122.711 -2.002 RESID 18 (R): HA 4.371 4.371 4.264 0.107 RESID 18 (R): C 173.362 173.362 175.535 -2.173 RESID 18 (R): CA 53.709 53.709 56.871 -3.162 RESID 18 (R): CB 28.038 28.038 29.994 -1.956 RESID 18 (R): H 7.555 7.555 8.371 -0.816 RESID 19 (T): N 118.668 118.668 120.024 -1.356 RESID 19 (T): HA 4.387 4.387 4.544 -0.157 RESID 19 (T): C 171.580 171.580 173.616 -2.036 RESID 19 (T): CA 58.936 58.936 61.666 -2.730 RESID 19 (T): CB 67.672 67.672 71.359 -3.687 RESID 19 (T): H 8.540 8.540 8.117 0.423 RESID 20 (E): N 124.039 124.039 126.342 -2.303 RESID 20 (E): HA 4.075 4.075 4.177 -0.102 RESID 20 (E): C 174.446 174.446 177.451 -3.005 RESID 20 (E): CA 54.949 54.949 58.207 -3.258 RESID 20 (E): CB 26.872 26.872 29.797 -2.925 RESID 20 (E): H 8.586 8.586 8.737 -0.151 RESID 21 (G): N 111.169 111.169 111.212 -0.043 RESID 21 (G): C 171.105 171.105 173.854 -2.749 RESID 21 (G): CA 42.662 42.662 44.999 -2.337 RESID 21 (G): H 8.552 8.552 8.809 -0.257 RESID 22 (K): N 119.376 119.376 121.449 -2.073 RESID 22 (K): HA 4.453 4.453 4.576 -0.123 RESID 22 (K): C 173.525 173.525 174.836 -1.311 RESID 22 (K): CA 52.416 52.416 55.694 -3.278 RESID 22 (K): CB 31.336 31.336 34.518 -3.182 RESID 22 (K): H 7.798 7.798 7.661 0.137 RESID 23 (E): N 122.631 122.631 126.163 -3.532 RESID 23 (E): C 172.069 172.069 175.382 -3.313 RESID 23 (E): CA 51.739 51.739 54.783 -3.044 RESID 23 (E): CB 26.486 26.486 29.282 -2.796 RESID 24 (P): HA 4.402 4.402 4.529 -0.127 RESID 24 (P): C 173.547 173.547 176.206 -2.659 RESID 24 (P): CA 60.521 60.521 62.626 -2.105 RESID 24 (P): CB 29.522 29.522 32.569 -3.046 RESID 25 (D): N 121.674 121.674 121.452 0.222 RESID 25 (D): HA 4.657 4.657 4.569 0.088 RESID 25 (D): C 171.891 171.891 175.890 -3.999 RESID 25 (D): CA 53.718 53.718 53.308 0.410 RESID 25 (D): CB 40.677 40.677 41.442 -0.765 RESID 25 (D): H 8.232 8.232 8.118 0.114 RESID 26 (I): N 116.402 116.402 112.980 3.422 RESID 26 (I): C 171.291 171.291 174.022 -2.731 RESID 26 (I): CA 55.315 55.315 58.573 -3.258 RESID 26 (I): CB 37.365 37.365 38.348 -0.983 RESID 26 (I): H 8.108 8.108 8.079 0.029 RESID 27 (P): HA 4.723 4.723 4.528 0.195 RESID 27 (P): C 172.234 172.234 175.718 -3.484 RESID 27 (P): CA 60.676 60.676 62.557 -1.881 RESID 27 (P): CB 29.510 29.510 32.934 -3.424 RESID 28 (L): N 124.504 124.504 117.663 6.841 RESID 28 (L): HA 4.712 4.712 4.357 0.355 RESID 28 (L): C 172.463 172.463 174.830 -2.367 RESID 28 (L): CA 50.999 50.999 54.208 -3.209 RESID 28 (L): CB 42.433 42.433 44.494 -2.061 RESID 28 (L): H 8.477 8.477 8.069 0.408 RESID 29 (Y): N 123.137 123.137 118.887 4.250 RESID 29 (Y): HA 5.285 5.285 4.972 0.313 RESID 29 (Y): C 173.614 173.614 175.303 -1.689 RESID 29 (Y): CA 54.959 54.959 56.981 -2.022 RESID 29 (Y): CB 37.328 37.328 39.527 -2.199 RESID 29 (Y): H 8.907 8.907 8.150 0.757 RESID 30 (K): N 122.426 122.426 125.410 -2.984 RESID 30 (K): C 172.500 172.500 175.701 -3.201 RESID 30 (K): CA 52.399 52.399 55.666 -3.267 RESID 30 (K): CB 34.086 34.086 35.621 -1.535 RESID 30 (K): H 9.344 9.344 8.603 0.741 RESID 31 (T): HA 4.510 4.510 4.351 0.159 RESID 31 (T): CA 60.787 60.787 62.777 -1.990 RESID 32 (L): N 129.198 129.198 125.702 3.496 RESID 32 (L): HA 4.440 4.440 4.460 -0.020 RESID 32 (L): C 174.368 174.368 176.959 -2.591 RESID 32 (L): CA 52.683 52.683 56.183 -3.500 RESID 32 (L): CB 40.207 40.207 42.809 -2.603 RESID 32 (L): H 9.019 9.019 8.958 0.061 RESID 33 (Q): N 115.992 115.992 114.558 1.434 RESID 33 (Q): C 171.615 171.615 173.663 -2.048 RESID 33 (Q): CA 53.264 53.264 54.953 -1.689 RESID 33 (Q): CB 28.844 28.844 33.441 -4.597 RESID 33 (Q): H 7.689 7.689 7.622 0.067 RESID 34 (T): N 119.608 119.608 117.914 1.694 RESID 34 (T): HA 4.489 4.489 4.642 -0.153 RESID 34 (T): C 170.622 170.622 173.833 -3.211 RESID 34 (T): CA 59.144 59.144 61.497 -2.353 RESID 34 (T): CB 67.805 67.805 69.351 -1.546 RESID 34 (T): H 8.345 8.345 8.348 -0.003 RESID 35 (V): N 120.795 120.795 126.572 -5.777 RESID 35 (V): HA 4.492 4.492 4.283 0.209 RESID 35 (V): C 172.242 172.242 174.811 -2.569 RESID 35 (V): CA 57.697 57.697 61.217 -3.520 RESID 35 (V): CB 32.804 32.804 34.166 -1.363 RESID 35 (V): H 8.134 8.134 8.478 -0.344 RESID 36 (G): N 110.608 110.608 112.857 -2.249 RESID 36 (G): C 169.453 169.453 173.189 -3.736 RESID 36 (G): CA 41.094 41.094 43.902 -2.808 RESID 36 (G): H 8.229 8.229 8.543 -0.314 RESID 39 (H): HA 4.631 4.631 4.306 0.325 RESID 39 (H): C 172.140 172.140 175.019 -2.879 RESID 39 (H): CA 53.584 53.584 57.326 -3.742 RESID 39 (H): CB 27.736 27.736 29.285 -1.548 RESID 40 (A): N 128.155 128.155 122.869 5.286 RESID 40 (A): HA 4.422 4.422 4.441 -0.019 RESID 40 (A): C 171.693 171.693 176.548 -4.855 RESID 40 (A): CA 48.979 48.979 51.471 -2.492 RESID 40 (A): CB 15.335 15.335 19.853 -4.518 RESID 40 (A): H 7.582 7.582 6.741 0.841 RESID 41 (R): N 122.997 122.997 121.577 1.420 RESID 41 (R): HA 4.467 4.467 4.390 0.077 RESID 41 (R): C 174.236 174.236 176.351 -2.115 RESID 41 (R): CA 52.715 52.715 55.314 -2.599 RESID 41 (R): CB 29.506 29.506 31.222 -1.716 RESID 41 (R): H 8.090 8.090 8.559 -0.469 RESID 42 (T): N 116.202 116.202 112.686 3.516 RESID 42 (T): HA 4.448 4.448 5.036 -0.588 RESID 42 (T): C 171.192 171.192 173.119 -1.927 RESID 42 (T): CA 59.750 59.750 60.279 -0.529 RESID 42 (T): CB 67.917 67.917 71.776 -3.859 RESID 42 (T): H 8.572 8.572 8.512 0.060 RESID 43 (Y): N 127.687 127.687 121.415 6.272 RESID 43 (Y): HA 4.719 4.719 4.851 -0.132 RESID 43 (Y): C 172.160 172.160 175.494 -3.334 RESID 43 (Y): CA 54.921 54.921 56.715 -1.794 RESID 43 (Y): CB 38.220 38.220 42.176 -3.956 RESID 43 (Y): H 9.255 9.255 9.404 -0.149 RESID 44 (T): N 117.178 117.178 118.842 -1.664 RESID 44 (T): HA 5.162 5.162 4.968 0.194 RESID 44 (T): C 171.330 171.330 172.652 -1.322 RESID 44 (T): CA 59.299 59.299 61.810 -2.511 RESID 44 (T): CB 67.619 67.619 70.557 -2.938 RESID 44 (T): H 8.699 8.699 8.550 0.149 RESID 45 (V): N 128.199 128.199 125.664 2.535 RESID 45 (V): HA 4.177 4.177 4.544 -0.367 RESID 45 (V): C 169.635 169.635 172.553 -2.918 RESID 45 (V): CA 57.558 57.558 59.643 -2.085 RESID 45 (V): CB 32.829 32.829 35.356 -2.527 RESID 45 (V): H 9.331 9.331 8.374 0.957 RESID 46 (A): N 126.929 126.929 127.527 -0.598 RESID 46 (A): HA 5.260 5.260 5.037 0.223 RESID 46 (A): C 171.973 171.973 175.660 -3.687 RESID 46 (A): CA 46.865 46.865 50.390 -3.525 RESID 46 (A): CB 21.198 21.198 21.969 -0.771 RESID 46 (A): H 8.961 8.961 8.466 0.495 RESID 47 (V): N 118.914 118.914 122.969 -4.055 RESID 47 (V): HA 4.961 4.961 4.182 0.779 RESID 47 (V): C 170.285 170.285 174.821 -4.536 RESID 47 (V): CA 55.384 55.384 62.281 -6.897 RESID 47 (V): CB 32.098 32.098 33.063 -0.965 RESID 47 (V): H 8.248 8.248 8.341 -0.093 RESID 48 (Y): N 126.815 126.815 127.063 -0.248 RESID 48 (Y): HA 5.217 5.217 4.638 0.579 RESID 48 (Y): C 172.504 172.504 173.897 -1.393 RESID 48 (Y): CA 53.610 53.610 57.980 -4.370 RESID 48 (Y): CB 40.339 40.339 40.488 -0.149 RESID 48 (Y): H 9.274 9.274 8.761 0.513 RESID 49 (F): N 119.234 119.234 121.734 -2.500 RESID 49 (F): HA 4.766 4.766 4.949 -0.183 RESID 49 (F): C 172.390 172.390 175.431 -3.041 RESID 49 (F): CA 54.128 54.128 57.468 -3.340 RESID 49 (F): CB 40.240 40.240 43.121 -2.881 RESID 49 (F): H 9.024 9.024 8.748 0.276 RESID 50 (K): N 128.064 128.064 126.872 1.192 RESID 50 (K): HA 3.502 3.502 3.592 -0.090 RESID 50 (K): C 173.659 173.659 176.301 -2.642 RESID 50 (K): CA 54.906 54.906 56.639 -1.733 RESID 50 (K): CB 26.726 26.726 31.036 -4.310 RESID 50 (K): H 9.035 9.035 8.582 0.453 RESID 51 (G): N 104.286 104.286 102.057 2.229 RESID 51 (G): C 170.970 170.970 173.845 -2.875 RESID 51 (G): CA 42.553 42.553 44.872 -2.319 RESID 51 (G): H 8.893 8.893 7.987 0.906 RESID 52 (E): N 121.087 121.087 120.543 0.544 RESID 52 (E): HA 4.617 4.617 4.703 -0.086 RESID 52 (E): C 172.477 172.477 175.617 -3.140 RESID 52 (E): CA 51.709 51.709 54.294 -2.585 RESID 52 (E): CB 29.248 29.248 32.325 -3.078 RESID 52 (E): H 7.710 7.710 8.278 -0.568 RESID 53 (R): N 126.720 126.720 126.385 0.335 RESID 53 (R): C 173.977 173.977 176.835 -2.858 RESID 53 (R): CA 54.250 54.250 57.463 -3.213 RESID 53 (R): CB 27.373 27.373 30.517 -3.144 RESID 53 (R): H 8.919 8.919 8.886 0.033 RESID 54 (I): N 122.215 122.215 116.347 5.868 RESID 54 (I): HA 4.549 4.549 4.574 -0.025 RESID 54 (I): C 172.161 172.161 174.755 -2.594 RESID 54 (I): CA 58.807 58.807 60.410 -1.603 RESID 54 (I): CB 37.207 37.207 39.472 -2.265 RESID 54 (I): H 8.920 8.920 8.189 0.731 RESID 55 (G): N 107.034 107.034 106.743 0.291 RESID 55 (G): C 169.649 169.649 172.000 -2.351 RESID 55 (G): CA 42.712 42.712 45.603 -2.892 RESID 55 (G): H 7.233 7.233 7.438 -0.205 RESID 56 (C): N 121.361 121.361 120.856 0.505 RESID 56 (C): HA 5.264 5.264 5.280 -0.016 RESID 56 (C): C 169.550 169.550 174.526 -4.976 RESID 56 (C): CA 53.638 53.638 58.008 -4.370 RESID 56 (C): CB 40.291 40.291 31.479 8.812 RESID 56 (C): H 9.739 9.739 8.702 1.037 RESID 57 (G): N 113.662 113.662 111.673 1.989 RESID 57 (G): C 168.036 168.036 171.395 -3.359 RESID 57 (G): CA 41.978 41.978 45.593 -3.615 RESID 57 (G): H 9.408 9.408 8.752 0.656 RESID 58 (K): N 117.565 117.565 117.769 -0.204 RESID 58 (K): HA 5.981 5.981 5.481 0.500 RESID 58 (K): C 174.185 174.185 175.806 -1.621 RESID 58 (K): CA 51.418 51.418 54.269 -2.851 RESID 58 (K): CB 34.533 34.533 35.560 -1.027 RESID 58 (K): H 8.427 8.427 8.366 0.061 RESID 59 (G): N 106.060 106.060 107.497 -1.437 RESID 59 (G): C 168.361 168.361 172.316 -3.955 RESID 59 (G): CA 43.281 43.281 45.977 -2.696 RESID 59 (G): H 8.534 8.534 8.085 0.449 RESID 60 (P): HA 5.242 5.242 4.577 0.665 RESID 60 (P): C 172.019 172.019 176.173 -4.154 RESID 60 (P): CA 61.161 61.161 64.524 -3.363 RESID 60 (P): CB 29.185 29.185 32.163 -2.978 RESID 61 (S): N 110.749 110.749 107.953 2.796 RESID 61 (S): C 170.857 170.857 174.466 -3.609 RESID 61 (S): CA 53.387 53.387 56.811 -3.424 RESID 61 (S): CB 63.795 63.795 65.842 -2.047 RESID 61 (S): H 7.289 7.289 7.406 -0.117 RESID 62 (K): HA 3.155 3.155 4.021 -0.866 RESID 62 (K): C 175.308 175.308 177.960 -2.652 RESID 62 (K): CA 57.915 57.915 59.035 -1.120 RESID 62 (K): CB 28.989 28.989 31.957 -2.968 RESID 63 (K): N 118.188 118.188 120.605 -2.417 RESID 63 (K): HA 3.709 3.709 3.940 -0.231 RESID 63 (K): C 175.856 175.856 178.678 -2.822 RESID 63 (K): CA 57.097 57.097 59.173 -2.076 RESID 63 (K): CB 29.746 29.746 31.626 -1.880 RESID 63 (K): H 8.246 8.246 8.098 0.148 RESID 64 (Q): N 116.733 116.733 118.052 -1.319 RESID 64 (Q): HA 3.927 3.927 4.061 -0.134 RESID 64 (Q): C 176.277 176.277 178.035 -1.758 RESID 64 (Q): CA 56.240 56.240 58.861 -2.621 RESID 64 (Q): CB 26.506 26.506 28.537 -2.031 RESID 64 (Q): H 7.701 7.701 7.730 -0.029 RESID 65 (A): N 123.381 123.381 122.387 0.994 RESID 65 (A): HA 3.726 3.726 4.004 -0.278 RESID 65 (A): C 175.750 175.750 179.504 -3.754 RESID 65 (A): CA 53.009 53.009 55.188 -2.179 RESID 65 (A): CB 16.089 16.089 18.333 -2.244 RESID 65 (A): H 7.933 7.933 7.727 0.206 RESID 66 (K): N 118.715 118.715 119.130 -0.415 RESID 66 (K): HA 3.626 3.626 3.880 -0.254 RESID 66 (K): C 175.275 175.275 178.694 -3.419 RESID 66 (K): CA 57.658 57.658 59.594 -1.936 RESID 66 (K): CB 30.268 30.268 32.216 -1.948 RESID 66 (K): H 8.353 8.353 8.402 -0.049 RESID 67 (M): N 117.211 117.211 120.166 -2.955 RESID 67 (M): HA 3.821 3.821 4.053 -0.232 RESID 67 (M): C 175.660 175.660 178.224 -2.564 RESID 67 (M): CA 56.845 56.845 59.258 -2.413 RESID 67 (M): CB 29.950 29.950 32.493 -2.543 RESID 67 (M): H 8.011 8.011 7.807 0.204 RESID 68 (G): N 105.985 105.985 106.236 -0.251 RESID 68 (G): C 173.545 173.545 175.543 -1.998 RESID 68 (G): CA 44.643 44.643 46.739 -2.096 RESID 68 (G): H 8.094 8.094 7.967 0.127 RESID 69 (A): N 127.579 127.579 125.463 2.116 RESID 69 (A): HA 3.841 3.841 4.071 -0.230 RESID 69 (A): C 175.840 175.840 179.334 -3.494 RESID 69 (A): CA 52.512 52.512 54.774 -2.262 RESID 69 (A): CB 15.069 15.069 18.471 -3.402 RESID 69 (A): H 8.437 8.437 8.516 -0.079 RESID 70 (A): N 119.968 119.968 120.992 -1.024 RESID 70 (A): HA 4.003 4.003 3.954 0.049 RESID 70 (A): C 176.847 176.847 179.397 -2.550 RESID 70 (A): CA 52.759 52.759 54.967 -2.208 RESID 70 (A): CB 15.297 15.297 18.188 -2.891 RESID 70 (A): H 8.219 8.219 8.501 -0.282 RESID 71 (M): N 115.754 115.754 117.971 -2.217 RESID 71 (M): HA 4.010 4.010 4.016 -0.006 RESID 71 (M): C 175.596 175.596 177.648 -2.052 RESID 71 (M): CA 56.613 56.613 58.958 -2.345 RESID 71 (M): CB 30.407 30.407 32.565 -2.158 RESID 71 (M): H 8.294 8.294 8.038 0.256 RESID 72 (D): N 120.287 120.287 119.933 0.354 RESID 72 (D): HA 4.389 4.389 4.297 0.092 RESID 72 (D): C 175.052 175.052 178.505 -3.453 RESID 72 (D): CA 54.995 54.995 57.473 -2.478 RESID 72 (D): CB 40.461 40.461 40.186 0.275 RESID 72 (D): H 8.045 8.045 8.265 -0.220 RESID 73 (A): N 119.640 119.640 122.722 -3.082 RESID 73 (A): HA 4.188 4.188 4.177 0.011 RESID 73 (A): C 177.251 177.251 179.578 -2.327 RESID 73 (A): CA 52.041 52.041 54.775 -2.734 RESID 73 (A): CB 16.473 16.473 18.761 -2.288 RESID 73 (A): H 8.028 8.028 7.570 0.458 RESID 74 (L): N 117.010 117.010 119.212 -2.202 RESID 74 (L): HA 3.992 3.992 3.877 0.115 RESID 74 (L): C 176.643 176.643 178.830 -2.187 RESID 74 (L): CA 55.519 55.519 57.797 -2.279 RESID 74 (L): CB 39.698 39.698 41.790 -2.092 RESID 74 (L): H 8.397 8.397 7.787 0.610 RESID 75 (E): N 117.709 117.709 117.924 -0.215 RESID 75 (E): HA 4.109 4.109 4.127 -0.018 RESID 75 (E): C 175.976 175.976 178.623 -2.647 RESID 75 (E): CA 55.916 55.916 58.678 -2.762 RESID 75 (E): CB 27.425 27.425 29.551 -2.126 RESID 75 (E): H 7.812 7.812 8.184 -0.372 RESID 76 (K): N 117.440 117.440 116.631 0.809 RESID 76 (K): HA 4.140 4.140 4.204 -0.064 RESID 76 (K): C 174.882 174.882 176.677 -1.795 RESID 76 (K): CA 55.187 55.187 56.672 -1.485 RESID 76 (K): CB 31.270 31.270 33.309 -2.039 RESID 76 (K): H 7.892 7.892 7.597 0.295 RESID 77 (Y): N 120.225 120.225 118.997 1.228 RESID 77 (Y): HA 4.044 4.044 4.129 -0.085 RESID 77 (Y): C 172.041 172.041 173.937 -1.896 RESID 77 (Y): CA 56.878 56.878 58.357 -1.479 RESID 77 (Y): CB 35.852 35.852 37.271 -1.419 RESID 77 (Y): H 8.149 8.149 7.914 0.235 RESID 78 (N): N 121.088 121.088 122.678 -1.590 RESID 78 (N): HA 4.537 4.537 4.646 -0.109 RESID 78 (N): C 171.116 171.116 175.593 -4.477 RESID 78 (N): CA 49.866 49.866 52.381 -2.515 RESID 78 (N): CB 35.302 35.302 38.996 -3.694 RESID 78 (N): H 7.436 7.436 7.992 -0.556 RESID 79 (F): N 122.211 122.211 117.807 4.404 RESID 79 (F): C 171.220 171.220 174.686 -3.466 RESID 79 (F): CA 54.195 54.195 57.539 -3.344 RESID 79 (F): CB 35.969 35.969 38.639 -2.670 RESID 79 (F): H 7.901 7.901 8.712 -0.811 RESID 80 (P): HA 4.367 4.367 4.595 -0.228 RESID 80 (P): C 173.721 173.721 177.456 -3.735 RESID 80 (P): CA 60.634 60.634 63.320 -2.686 RESID 80 (P): CB 29.356 29.356 30.148 -0.792 RESID 81 (Q): N 120.432 120.432 116.549 3.883 RESID 81 (Q): HA 4.232 4.232 3.625 0.607 RESID 81 (Q): C 172.475 172.475 175.460 -2.985 RESID 81 (Q): CA 53.216 53.216 57.467 -4.251 RESID 81 (Q): CB 26.823 26.823 28.250 -1.427 RESID 81 (Q): H 8.347 8.347 8.467 -0.120 N HA C CA CB H RESID 7 (I): -3.926 -0.195 -0.240 -0.505 -2.699 -1.305 RESID 8 (S): 2.747 0.211 -2.231 -3.382 -2.687 -0.307 RESID 9 (Q): -0.346 -0.188 -2.359 -2.197 -1.465 0.846 RESID 10 (L): 0.116 -0.040 -4.713 -2.033 -3.439 0.314 RESID 11 (Q): -1.764 -0.190 -2.639 -0.920 -7.257 -1.223 RESID 12 (Q): -3.469 -0.110 -1.977 -3.003 -3.111 -0.139 RESID 13 (C): 0.925 0.109 -2.829 -8.098 9.401 0.403 RESID 14 (C): 0.233 -0.217 -1.152 -2.544 4.178 0.853 RESID 15 (L): 2.215 0.220 -2.182 -2.462 -3.268 -0.138 RESID 16 (T): 1.519 -0.108 -2.606 -1.863 -2.719 -0.097 RESID 17 (L): 0.032 0.443 -0.859 -2.761 -2.451 -0.037 RESID 18 (R): -2.002 0.107 -2.173 -3.162 -1.956 -0.816 RESID 19 (T): -1.356 -0.157 -2.036 -2.730 -3.687 0.423 RESID 20 (E): -2.303 -0.102 -3.005 -3.258 -2.925 -0.151 RESID 21 (G): -0.043 ----- -2.749 -2.337 ----- -0.257 RESID 22 (K): -2.073 -0.123 -1.311 -3.278 -3.182 0.137 RESID 23 (E): -3.532 ----- -3.313 -3.044 -2.796 ----- RESID 24 (P): ----- -0.127 -2.659 -2.105 -3.046 ----- RESID 25 (D): 0.222 0.088 -3.999 0.410 -0.765 0.114 RESID 26 (I): 3.422 ----- -2.731 -3.258 -0.983 0.029 RESID 27 (P): ----- 0.195 -3.484 -1.881 -3.424 ----- RESID 28 (L): 6.841 0.355 -2.367 -3.209 -2.061 0.408 RESID 29 (Y): 4.250 0.313 -1.689 -2.022 -2.199 0.757 RESID 30 (K): -2.984 ----- -3.201 -3.267 -1.535 0.741 RESID 31 (T): ----- 0.159 ----- -1.990 ----- ----- RESID 32 (L): 3.496 -0.020 -2.591 -3.500 -2.603 0.061 RESID 33 (Q): 1.434 ----- -2.048 -1.689 -4.597 0.067 RESID 34 (T): 1.694 -0.153 -3.211 -2.353 -1.546 -0.003 RESID 35 (V): -5.777 0.209 -2.569 -3.520 -1.363 -0.344 RESID 36 (G): -2.249 ----- -3.736 -2.808 ----- -0.314 RESID 39 (H): ----- 0.325 -2.879 -3.742 -1.548 ----- RESID 40 (A): 5.286 -0.019 -4.855 -2.492 -4.518 0.841 RESID 41 (R): 1.420 0.077 -2.115 -2.599 -1.716 -0.469 RESID 42 (T): 3.516 -0.588 -1.927 -0.529 -3.859 0.060 RESID 43 (Y): 6.272 -0.132 -3.334 -1.794 -3.956 -0.149 RESID 44 (T): -1.664 0.194 -1.322 -2.511 -2.938 0.149 RESID 45 (V): 2.535 -0.367 -2.918 -2.085 -2.527 0.957 RESID 46 (A): -0.598 0.223 -3.687 -3.525 -0.771 0.495 RESID 47 (V): -4.055 0.779 -4.536 -6.897 -0.965 -0.093 RESID 48 (Y): -0.248 0.579 -1.393 -4.370 -0.149 0.513 RESID 49 (F): -2.500 -0.183 -3.041 -3.340 -2.881 0.276 RESID 50 (K): 1.192 -0.090 -2.642 -1.733 -4.310 0.453 RESID 51 (G): 2.229 ----- -2.875 -2.319 ----- 0.906 RESID 52 (E): 0.544 -0.086 -3.140 -2.585 -3.078 -0.568 RESID 53 (R): 0.335 ----- -2.858 -3.213 -3.144 0.033 RESID 54 (I): 5.868 -0.025 -2.594 -1.603 -2.265 0.731 RESID 55 (G): 0.291 ----- -2.351 -2.892 ----- -0.205 RESID 56 (C): 0.505 -0.016 -4.976 -4.370 8.812 1.037 RESID 57 (G): 1.989 ----- -3.359 -3.615 ----- 0.656 RESID 58 (K): -0.204 0.500 -1.621 -2.851 -1.027 0.061 RESID 59 (G): -1.437 ----- -3.955 -2.696 ----- 0.449 RESID 60 (P): ----- 0.665 -4.154 -3.363 -2.978 ----- RESID 61 (S): 2.796 ----- -3.609 -3.424 -2.047 -0.117 RESID 62 (K): ----- -0.866 -2.652 -1.120 -2.968 ----- RESID 63 (K): -2.417 -0.231 -2.822 -2.076 -1.880 0.148 RESID 64 (Q): -1.319 -0.134 -1.758 -2.621 -2.031 -0.029 RESID 65 (A): 0.994 -0.278 -3.754 -2.179 -2.244 0.206 RESID 66 (K): -0.415 -0.254 -3.419 -1.936 -1.948 -0.049 RESID 67 (M): -2.955 -0.232 -2.564 -2.413 -2.543 0.204 RESID 68 (G): -0.251 ----- -1.998 -2.096 ----- 0.127 RESID 69 (A): 2.116 -0.230 -3.494 -2.262 -3.402 -0.079 RESID 70 (A): -1.024 0.049 -2.550 -2.208 -2.891 -0.282 RESID 71 (M): -2.217 -0.006 -2.052 -2.345 -2.158 0.256 RESID 72 (D): 0.354 0.092 -3.453 -2.478 0.275 -0.220 RESID 73 (A): -3.082 0.011 -2.327 -2.734 -2.288 0.458 RESID 74 (L): -2.202 0.115 -2.187 -2.279 -2.092 0.610 RESID 75 (E): -0.215 -0.018 -2.647 -2.762 -2.126 -0.372 RESID 76 (K): 0.809 -0.064 -1.795 -1.485 -2.039 0.295 RESID 77 (Y): 1.228 -0.085 -1.896 -1.479 -1.419 0.235 RESID 78 (N): -1.590 -0.109 -4.477 -2.515 -3.694 -0.556 RESID 79 (F): 4.404 ----- -3.466 -3.344 -2.670 -0.811 RESID 80 (P): ----- -0.228 -3.735 -2.686 -0.792 ----- RESID 81 (Q): 3.883 0.607 -2.985 -4.251 -1.427 -0.120 DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 66 Average Difference: -0.265 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 68 Average Difference: -0.030 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 2.921 ppm Count: 73 Average Difference: 2.769 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 2.896 ppm Count: 74 Average Difference: 2.630 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 3.144 ppm Count: 66 Average Difference: 2.011 +/- 2.435 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 65 Average Difference: -0.093 +/- 0.488 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.553 -0.320 RESID 6 (P): C 174.849 174.849 178.033 -3.184 RESID 6 (P): CA 62.494 62.494 61.859 0.635 RESID 6 (P): CB 30.061 30.061 32.921 -2.860 RESID 7 (I): N 118.341 118.341 117.059 1.282 RESID 7 (I): HA 3.556 3.556 3.869 -0.313 RESID 7 (I): C 177.294 177.294 177.463 -0.169 RESID 7 (I): CA 62.546 62.546 62.481 0.065 RESID 7 (I): CB 34.984 34.984 37.129 -2.145 RESID 7 (I): H 7.420 7.420 8.616 -1.196 RESID 8 (S): N 118.043 118.043 116.643 1.400 RESID 8 (S): HA 4.140 4.140 4.167 -0.027 RESID 8 (S): C 174.216 174.216 176.903 -2.687 RESID 8 (S): CA 58.686 58.686 61.270 -2.584 RESID 8 (S): CB 59.913 59.913 62.078 -2.165 RESID 8 (S): H 7.867 7.867 8.354 -0.487 RESID 9 (Q): N 121.528 121.528 122.248 -0.720 RESID 9 (Q): HA 3.894 3.894 4.055 -0.161 RESID 9 (Q): C 175.750 175.750 178.260 -2.510 RESID 9 (Q): CA 56.418 56.418 59.099 -2.681 RESID 9 (Q): CB 26.763 26.763 28.504 -1.741 RESID 9 (Q): H 8.384 8.384 7.728 0.656 RESID 10 (L): N 120.026 120.026 119.517 0.509 RESID 10 (L): HA 3.903 3.903 3.950 -0.047 RESID 10 (L): C 174.336 174.336 178.923 -4.587 RESID 10 (L): CA 55.816 55.816 57.386 -1.570 RESID 10 (L): CB 38.168 38.168 41.462 -3.294 RESID 10 (L): H 8.357 8.357 7.534 0.823 RESID 11 (Q): N 116.550 116.550 119.232 -2.682 RESID 11 (Q): HA 3.591 3.591 3.756 -0.165 RESID 11 (Q): C 175.196 175.196 178.377 -3.181 RESID 11 (Q): CA 57.729 57.729 59.639 -1.910 RESID 11 (Q): CB 20.954 20.954 28.660 -7.706 RESID 11 (Q): H 7.445 7.445 8.639 -1.194 RESID 12 (Q): N 116.948 116.948 118.494 -1.546 RESID 12 (Q): HA 3.940 3.940 4.033 -0.093 RESID 12 (Q): C 176.463 176.463 178.364 -1.901 RESID 12 (Q): CA 56.111 56.111 58.733 -2.622 RESID 12 (Q): CB 25.406 25.406 28.196 -2.790 RESID 12 (Q): H 8.159 8.159 8.087 0.072 RESID 13 (C): N 119.104 119.104 120.403 -1.299 RESID 13 (C): HA 4.246 4.246 4.128 0.118 RESID 13 (C): C 174.884 174.884 177.332 -2.448 RESID 13 (C): CA 55.688 55.688 62.563 -6.875 RESID 13 (C): CB 36.819 36.819 27.603 9.216 RESID 13 (C): H 8.255 8.255 7.901 0.354 RESID 14 (C): N 119.738 119.738 119.677 0.061 RESID 14 (C): HA 3.872 3.872 3.932 -0.060 RESID 14 (C): C 174.825 174.825 176.457 -1.632 RESID 14 (C): CA 59.649 59.649 63.979 -4.330 RESID 14 (C): CB 30.799 30.799 27.819 2.980 RESID 14 (C): H 8.472 8.472 8.588 -0.116 RESID 15 (L): N 120.206 120.206 119.741 0.465 RESID 15 (L): HA 4.164 4.164 4.006 0.158 RESID 15 (L): C 176.334 176.334 178.594 -2.260 RESID 15 (L): CA 55.008 55.008 58.369 -3.361 RESID 15 (L): CB 39.276 39.276 41.907 -2.631 RESID 15 (L): H 7.875 7.875 8.206 -0.331 RESID 16 (T): N 111.015 111.015 109.362 1.653 RESID 16 (T): HA 4.188 4.188 4.095 0.093 RESID 16 (T): C 172.543 172.543 175.168 -2.625 RESID 16 (T): CA 61.556 61.556 63.124 -1.568 RESID 16 (T): CB 67.074 67.074 70.207 -3.133 RESID 16 (T): H 7.636 7.636 7.853 -0.217 RESID 17 (L): N 121.097 121.097 122.281 -1.184 RESID 17 (L): HA 4.366 4.366 3.762 0.604 RESID 17 (L): C 174.215 174.215 175.216 -1.001 RESID 17 (L): CA 52.269 52.269 55.557 -3.288 RESID 17 (L): CB 39.018 39.018 40.369 -1.351 RESID 17 (L): H 7.364 7.364 8.124 -0.760 RESID 18 (R): N 120.709 120.709 121.114 -0.405 RESID 18 (R): HA 4.371 4.371 4.260 0.111 RESID 18 (R): C 173.362 173.362 175.996 -2.634 RESID 18 (R): CA 53.709 53.709 57.422 -3.713 RESID 18 (R): CB 28.038 28.038 30.891 -2.853 RESID 18 (R): H 7.555 7.555 8.151 -0.596 RESID 19 (T): N 118.668 118.668 120.297 -1.629 RESID 19 (T): HA 4.387 4.387 4.566 -0.179 RESID 19 (T): C 171.580 171.580 173.254 -1.674 RESID 19 (T): CA 58.936 58.936 61.576 -2.640 RESID 19 (T): CB 67.672 67.672 71.625 -3.953 RESID 19 (T): H 8.540 8.540 8.466 0.074 RESID 20 (E): N 124.039 124.039 126.548 -2.509 RESID 20 (E): HA 4.075 4.075 4.143 -0.068 RESID 20 (E): C 174.446 174.446 177.118 -2.672 RESID 20 (E): CA 54.949 54.949 57.639 -2.690 RESID 20 (E): CB 26.872 26.872 30.027 -3.155 RESID 20 (E): H 8.586 8.586 8.924 -0.338 RESID 21 (G): N 111.169 111.169 114.226 -3.057 RESID 21 (G): C 171.105 171.105 174.135 -3.030 RESID 21 (G): CA 42.662 42.662 44.956 -2.294 RESID 21 (G): H 8.552 8.552 8.796 -0.244 RESID 22 (K): N 119.376 119.376 122.183 -2.807 RESID 22 (K): HA 4.453 4.453 4.730 -0.277 RESID 22 (K): C 173.525 173.525 175.056 -1.531 RESID 22 (K): CA 52.416 52.416 54.909 -2.493 RESID 22 (K): CB 31.336 31.336 34.358 -3.022 RESID 22 (K): H 7.798 7.798 7.787 0.011 RESID 23 (E): N 122.631 122.631 124.172 -1.541 RESID 23 (E): C 172.069 172.069 175.214 -3.145 RESID 23 (E): CA 51.739 51.739 54.658 -2.919 RESID 23 (E): CB 26.486 26.486 29.048 -2.562 RESID 24 (P): HA 4.402 4.402 4.504 -0.102 RESID 24 (P): C 173.547 173.547 176.255 -2.708 RESID 24 (P): CA 60.521 60.521 63.090 -2.569 RESID 24 (P): CB 29.522 29.522 32.715 -3.193 RESID 25 (D): N 121.674 121.674 123.092 -1.418 RESID 25 (D): HA 4.657 4.657 4.574 0.083 RESID 25 (D): C 171.891 171.891 176.003 -4.112 RESID 25 (D): CA 53.718 53.718 53.298 0.420 RESID 25 (D): CB 40.677 40.677 41.102 -0.425 RESID 25 (D): H 8.232 8.232 8.774 -0.542 RESID 26 (I): N 116.402 116.402 119.332 -2.930 RESID 26 (I): C 171.291 171.291 174.053 -2.762 RESID 26 (I): CA 55.315 55.315 58.769 -3.454 RESID 26 (I): CB 37.365 37.365 38.808 -1.443 RESID 26 (I): H 8.108 8.108 8.109 -0.001 RESID 27 (P): HA 4.723 4.723 4.351 0.372 RESID 27 (P): C 172.234 172.234 175.556 -3.322 RESID 27 (P): CA 60.676 60.676 62.519 -1.843 RESID 27 (P): CB 29.510 29.510 32.340 -2.830 RESID 28 (L): N 124.504 124.504 120.185 4.319 RESID 28 (L): HA 4.712 4.712 4.746 -0.034 RESID 28 (L): C 172.463 172.463 175.345 -2.882 RESID 28 (L): CA 50.999 50.999 53.177 -2.178 RESID 28 (L): CB 42.433 42.433 44.499 -2.066 RESID 28 (L): H 8.477 8.477 7.582 0.895 RESID 29 (Y): N 123.137 123.137 119.015 4.122 RESID 29 (Y): HA 5.285 5.285 4.922 0.363 RESID 29 (Y): C 173.614 173.614 175.150 -1.536 RESID 29 (Y): CA 54.959 54.959 56.860 -1.901 RESID 29 (Y): CB 37.328 37.328 39.074 -1.746 RESID 29 (Y): H 8.907 8.907 7.790 1.117 RESID 30 (K): N 122.426 122.426 123.618 -1.192 RESID 30 (K): C 172.500 172.500 175.608 -3.108 RESID 30 (K): CA 52.399 52.399 55.092 -2.693 RESID 30 (K): CB 34.086 34.086 34.840 -0.754 RESID 30 (K): H 9.344 9.344 8.478 0.866 RESID 31 (T): HA 4.510 4.510 4.388 0.122 RESID 31 (T): CA 60.787 60.787 62.220 -1.433 RESID 32 (L): N 129.198 129.198 128.191 1.007 RESID 32 (L): HA 4.440 4.440 4.432 0.008 RESID 32 (L): C 174.368 174.368 176.703 -2.335 RESID 32 (L): CA 52.683 52.683 56.265 -3.582 RESID 32 (L): CB 40.207 40.207 43.306 -3.099 RESID 32 (L): H 9.019 9.019 8.864 0.155 RESID 33 (Q): N 115.992 115.992 115.479 0.513 RESID 33 (Q): C 171.615 171.615 174.006 -2.391 RESID 33 (Q): CA 53.264 53.264 55.042 -1.778 RESID 33 (Q): CB 28.844 28.844 32.221 -3.377 RESID 33 (Q): H 7.689 7.689 7.854 -0.165 RESID 34 (T): N 119.608 119.608 115.664 3.944 RESID 34 (T): HA 4.489 4.489 4.678 -0.189 RESID 34 (T): C 170.622 170.622 173.961 -3.339 RESID 34 (T): CA 59.144 59.144 60.524 -1.380 RESID 34 (T): CB 67.805 67.805 69.850 -2.045 RESID 34 (T): H 8.345 8.345 8.329 0.016 RESID 35 (V): N 120.795 120.795 119.312 1.483 RESID 35 (V): HA 4.492 4.492 4.623 -0.131 RESID 35 (V): C 172.242 172.242 174.223 -1.981 RESID 35 (V): CA 57.697 57.697 59.712 -2.015 RESID 35 (V): CB 32.804 32.804 35.235 -2.431 RESID 35 (V): H 8.134 8.134 8.377 -0.243 RESID 36 (G): N 110.608 110.608 109.115 1.493 RESID 36 (G): C 169.453 169.453 173.180 -3.727 RESID 36 (G): CA 41.094 41.094 44.557 -3.463 RESID 36 (G): H 8.229 8.229 8.466 -0.237 RESID 39 (H): HA 4.631 4.631 4.303 0.328 RESID 39 (H): C 172.140 172.140 175.143 -3.003 RESID 39 (H): CA 53.584 53.584 58.312 -4.728 RESID 39 (H): CB 27.736 27.736 29.995 -2.259 RESID 40 (A): N 128.155 128.155 119.929 8.226 RESID 40 (A): HA 4.422 4.422 4.305 0.117 RESID 40 (A): C 171.693 171.693 177.054 -5.361 RESID 40 (A): CA 48.979 48.979 51.765 -2.786 RESID 40 (A): CB 15.335 15.335 19.816 -4.481 RESID 40 (A): H 7.582 7.582 7.780 -0.198 RESID 41 (R): N 122.997 122.997 120.332 2.665 RESID 41 (R): HA 4.467 4.467 4.248 0.219 RESID 41 (R): C 174.236 174.236 176.198 -1.962 RESID 41 (R): CA 52.715 52.715 55.634 -2.919 RESID 41 (R): CB 29.506 29.506 30.701 -1.195 RESID 41 (R): H 8.090 8.090 8.434 -0.344 RESID 42 (T): N 116.202 116.202 113.439 2.763 RESID 42 (T): HA 4.448 4.448 4.873 -0.425 RESID 42 (T): C 171.192 171.192 172.666 -1.474 RESID 42 (T): CA 59.750 59.750 60.335 -0.585 RESID 42 (T): CB 67.917 67.917 71.753 -3.836 RESID 42 (T): H 8.572 8.572 8.469 0.103 RESID 43 (Y): N 127.687 127.687 120.749 6.938 RESID 43 (Y): HA 4.719 4.719 4.701 0.018 RESID 43 (Y): C 172.160 172.160 175.397 -3.237 RESID 43 (Y): CA 54.921 54.921 57.085 -2.164 RESID 43 (Y): CB 38.220 38.220 41.602 -3.382 RESID 43 (Y): H 9.255 9.255 9.104 0.151 RESID 44 (T): N 117.178 117.178 118.465 -1.287 RESID 44 (T): HA 5.162 5.162 4.735 0.427 RESID 44 (T): C 171.330 171.330 173.328 -1.998 RESID 44 (T): CA 59.299 59.299 61.898 -2.599 RESID 44 (T): CB 67.619 67.619 69.525 -1.906 RESID 44 (T): H 8.699 8.699 8.721 -0.022 RESID 45 (V): N 128.199 128.199 121.000 7.199 RESID 45 (V): HA 4.177 4.177 4.869 -0.692 RESID 45 (V): C 169.635 169.635 173.215 -3.580 RESID 45 (V): CA 57.558 57.558 59.135 -1.577 RESID 45 (V): CB 32.829 32.829 35.781 -2.952 RESID 45 (V): H 9.331 9.331 8.389 0.942 RESID 46 (A): N 126.929 126.929 124.957 1.972 RESID 46 (A): HA 5.260 5.260 5.110 0.150 RESID 46 (A): C 171.973 171.973 175.753 -3.780 RESID 46 (A): CA 46.865 46.865 51.329 -4.464 RESID 46 (A): CB 21.198 21.198 21.441 -0.243 RESID 46 (A): H 8.961 8.961 8.575 0.386 RESID 47 (V): N 118.914 118.914 119.422 -0.508 RESID 47 (V): HA 4.961 4.961 4.587 0.374 RESID 47 (V): C 170.285 170.285 174.817 -4.532 RESID 47 (V): CA 55.384 55.384 61.115 -5.731 RESID 47 (V): CB 32.098 32.098 33.280 -1.182 RESID 47 (V): H 8.248 8.248 7.940 0.308 RESID 48 (Y): N 126.815 126.815 119.583 7.232 RESID 48 (Y): HA 5.217 5.217 5.444 -0.227 RESID 48 (Y): C 172.504 172.504 173.421 -0.917 RESID 48 (Y): CA 53.610 53.610 55.165 -1.555 RESID 48 (Y): CB 40.339 40.339 41.934 -1.595 RESID 48 (Y): H 9.274 9.274 7.805 1.469 RESID 49 (F): N 119.234 119.234 121.998 -2.764 RESID 49 (F): HA 4.766 4.766 4.802 -0.036 RESID 49 (F): C 172.390 172.390 175.369 -2.979 RESID 49 (F): CA 54.128 54.128 57.586 -3.458 RESID 49 (F): CB 40.240 40.240 42.566 -2.326 RESID 49 (F): H 9.024 9.024 9.230 -0.206 RESID 50 (K): N 128.064 128.064 127.715 0.349 RESID 50 (K): HA 3.502 3.502 3.781 -0.279 RESID 50 (K): C 173.659 173.659 176.072 -2.413 RESID 50 (K): CA 54.906 54.906 56.565 -1.659 RESID 50 (K): CB 26.726 26.726 31.391 -4.665 RESID 50 (K): H 9.035 9.035 9.001 0.034 RESID 51 (G): N 104.286 104.286 103.298 0.988 RESID 51 (G): C 170.970 170.970 173.571 -2.601 RESID 51 (G): CA 42.553 42.553 45.062 -2.509 RESID 51 (G): H 8.893 8.893 8.696 0.197 RESID 52 (E): N 121.087 121.087 119.779 1.308 RESID 52 (E): HA 4.617 4.617 4.608 0.009 RESID 52 (E): C 172.477 172.477 175.262 -2.785 RESID 52 (E): CA 51.709 51.709 54.409 -2.700 RESID 52 (E): CB 29.248 29.248 32.500 -3.252 RESID 52 (E): H 7.710 7.710 7.546 0.164 RESID 53 (R): N 126.720 126.720 125.493 1.227 RESID 53 (R): C 173.977 173.977 176.201 -2.224 RESID 53 (R): CA 54.250 54.250 58.118 -3.868 RESID 53 (R): CB 27.373 27.373 30.416 -3.043 RESID 53 (R): H 8.919 8.919 8.986 -0.067 RESID 54 (I): N 122.215 122.215 123.397 -1.182 RESID 54 (I): HA 4.549 4.549 4.353 0.196 RESID 54 (I): C 172.161 172.161 173.976 -1.815 RESID 54 (I): CA 58.807 58.807 60.453 -1.645 RESID 54 (I): CB 37.207 37.207 39.900 -2.693 RESID 54 (I): H 8.920 8.920 8.615 0.305 RESID 55 (G): N 107.034 107.034 105.309 1.725 RESID 55 (G): C 169.649 169.649 171.616 -1.967 RESID 55 (G): CA 42.712 42.712 45.261 -2.549 RESID 55 (G): H 7.233 7.233 7.676 -0.443 RESID 56 (C): N 121.361 121.361 121.304 0.057 RESID 56 (C): HA 5.264 5.264 5.235 0.029 RESID 56 (C): C 169.550 169.550 174.022 -4.472 RESID 56 (C): CA 53.638 53.638 57.862 -4.224 RESID 56 (C): CB 40.291 40.291 29.739 10.552 RESID 56 (C): H 9.739 9.739 8.280 1.459 RESID 57 (G): N 113.662 113.662 115.441 -1.779 RESID 57 (G): C 168.036 168.036 171.192 -3.156 RESID 57 (G): CA 41.978 41.978 45.491 -3.513 RESID 57 (G): H 9.408 9.408 8.770 0.638 RESID 58 (K): N 117.565 117.565 118.192 -0.627 RESID 58 (K): HA 5.981 5.981 5.368 0.613 RESID 58 (K): C 174.185 174.185 175.189 -1.004 RESID 58 (K): CA 51.418 51.418 54.813 -3.395 RESID 58 (K): CB 34.533 34.533 36.317 -1.784 RESID 58 (K): H 8.427 8.427 8.327 0.100 RESID 59 (G): N 106.060 106.060 107.649 -1.589 RESID 59 (G): C 168.361 168.361 172.177 -3.816 RESID 59 (G): CA 43.281 43.281 45.961 -2.679 RESID 59 (G): H 8.534 8.534 8.111 0.423 RESID 60 (P): HA 5.242 5.242 4.568 0.674 RESID 60 (P): C 172.019 172.019 176.851 -4.832 RESID 60 (P): CA 61.161 61.161 64.478 -3.317 RESID 60 (P): CB 29.185 29.185 32.344 -3.159 RESID 61 (S): N 110.749 110.749 107.496 3.253 RESID 61 (S): C 170.857 170.857 174.300 -3.443 RESID 61 (S): CA 53.387 53.387 56.440 -3.053 RESID 61 (S): CB 63.795 63.795 64.880 -1.085 RESID 61 (S): H 7.289 7.289 7.303 -0.014 RESID 62 (K): HA 3.155 3.155 3.987 -0.832 RESID 62 (K): C 175.308 175.308 178.011 -2.703 RESID 62 (K): CA 57.915 57.915 59.922 -2.007 RESID 62 (K): CB 28.989 28.989 32.474 -3.485 RESID 63 (K): N 118.188 118.188 117.872 0.316 RESID 63 (K): HA 3.709 3.709 3.870 -0.161 RESID 63 (K): C 175.856 175.856 178.727 -2.871 RESID 63 (K): CA 57.097 57.097 59.402 -2.305 RESID 63 (K): CB 29.746 29.746 31.596 -1.850 RESID 63 (K): H 8.246 8.246 7.644 0.602 RESID 64 (Q): N 116.733 116.733 120.260 -3.527 RESID 64 (Q): HA 3.927 3.927 4.164 -0.237 RESID 64 (Q): C 176.277 176.277 178.478 -2.201 RESID 64 (Q): CA 56.240 56.240 58.000 -1.760 RESID 64 (Q): CB 26.506 26.506 28.022 -1.516 RESID 64 (Q): H 7.701 7.701 7.551 0.150 RESID 65 (A): N 123.381 123.381 121.977 1.404 RESID 65 (A): HA 3.726 3.726 4.139 -0.413 RESID 65 (A): C 175.750 175.750 178.565 -2.815 RESID 65 (A): CA 53.009 53.009 54.321 -1.312 RESID 65 (A): CB 16.089 16.089 18.388 -2.299 RESID 65 (A): H 7.933 7.933 8.412 -0.479 RESID 66 (K): N 118.715 118.715 118.949 -0.234 RESID 66 (K): HA 3.626 3.626 3.923 -0.297 RESID 66 (K): C 175.275 175.275 178.571 -3.296 RESID 66 (K): CA 57.658 57.658 59.364 -1.706 RESID 66 (K): CB 30.268 30.268 31.719 -1.451 RESID 66 (K): H 8.353 8.353 8.375 -0.022 RESID 67 (M): N 117.211 117.211 119.057 -1.846 RESID 67 (M): HA 3.821 3.821 4.173 -0.352 RESID 67 (M): C 175.660 175.660 178.566 -2.906 RESID 67 (M): CA 56.845 56.845 59.052 -2.207 RESID 67 (M): CB 29.950 29.950 32.379 -2.429 RESID 67 (M): H 8.011 8.011 7.627 0.384 RESID 68 (G): N 105.985 105.985 106.805 -0.820 RESID 68 (G): C 173.545 173.545 175.606 -2.061 RESID 68 (G): CA 44.643 44.643 46.723 -2.080 RESID 68 (G): H 8.094 8.094 7.922 0.172 RESID 69 (A): N 127.579 127.579 125.295 2.284 RESID 69 (A): HA 3.841 3.841 4.203 -0.362 RESID 69 (A): C 175.840 175.840 179.454 -3.614 RESID 69 (A): CA 52.512 52.512 54.692 -2.180 RESID 69 (A): CB 15.069 15.069 18.513 -3.444 RESID 69 (A): H 8.437 8.437 8.432 0.005 RESID 70 (A): N 119.968 119.968 121.427 -1.459 RESID 70 (A): HA 4.003 4.003 3.939 0.064 RESID 70 (A): C 176.847 176.847 179.094 -2.247 RESID 70 (A): CA 52.759 52.759 54.966 -2.207 RESID 70 (A): CB 15.297 15.297 18.413 -3.116 RESID 70 (A): H 8.219 8.219 8.337 -0.118 RESID 71 (M): N 115.754 115.754 118.086 -2.332 RESID 71 (M): HA 4.010 4.010 4.043 -0.033 RESID 71 (M): C 175.596 175.596 177.701 -2.105 RESID 71 (M): CA 56.613 56.613 58.892 -2.280 RESID 71 (M): CB 30.407 30.407 32.594 -2.187 RESID 71 (M): H 8.294 8.294 8.183 0.111 RESID 72 (D): N 120.287 120.287 119.988 0.299 RESID 72 (D): HA 4.389 4.389 4.518 -0.129 RESID 72 (D): C 175.052 175.052 177.962 -2.910 RESID 72 (D): CA 54.995 54.995 57.694 -2.699 RESID 72 (D): CB 40.461 40.461 40.888 -0.427 RESID 72 (D): H 8.045 8.045 8.155 -0.110 RESID 73 (A): N 119.640 119.640 123.157 -3.517 RESID 73 (A): HA 4.188 4.188 4.189 -0.001 RESID 73 (A): C 177.251 177.251 179.735 -2.484 RESID 73 (A): CA 52.041 52.041 55.073 -3.032 RESID 73 (A): CB 16.473 16.473 18.509 -2.036 RESID 73 (A): H 8.028 8.028 7.615 0.413 RESID 74 (L): N 117.010 117.010 118.619 -1.609 RESID 74 (L): HA 3.992 3.992 4.012 -0.020 RESID 74 (L): C 176.643 176.643 179.440 -2.797 RESID 74 (L): CA 55.519 55.519 57.782 -2.264 RESID 74 (L): CB 39.698 39.698 40.908 -1.210 RESID 74 (L): H 8.397 8.397 7.869 0.528 RESID 75 (E): N 117.709 117.709 118.916 -1.207 RESID 75 (E): HA 4.109 4.109 4.103 0.006 RESID 75 (E): C 175.976 175.976 178.255 -2.279 RESID 75 (E): CA 55.916 55.916 58.749 -2.833 RESID 75 (E): CB 27.425 27.425 29.999 -2.574 RESID 75 (E): H 7.812 7.812 8.130 -0.318 RESID 76 (K): N 117.440 117.440 116.506 0.934 RESID 76 (K): HA 4.140 4.140 4.237 -0.097 RESID 76 (K): C 174.882 174.882 177.130 -2.248 RESID 76 (K): CA 55.187 55.187 56.336 -1.149 RESID 76 (K): CB 31.270 31.270 33.251 -1.981 RESID 76 (K): H 7.892 7.892 8.054 -0.162 RESID 77 (Y): N 120.225 120.225 119.293 0.932 RESID 77 (Y): HA 4.044 4.044 4.007 0.037 RESID 77 (Y): C 172.041 172.041 173.877 -1.836 RESID 77 (Y): CA 56.878 56.878 58.738 -1.860 RESID 77 (Y): CB 35.852 35.852 36.214 -0.362 RESID 77 (Y): H 8.149 8.149 8.277 -0.128 RESID 78 (N): N 121.088 121.088 118.139 2.949 RESID 78 (N): HA 4.537 4.537 4.671 -0.134 RESID 78 (N): C 171.116 171.116 175.321 -4.205 RESID 78 (N): CA 49.866 49.866 52.986 -3.120 RESID 78 (N): CB 35.302 35.302 39.028 -3.726 RESID 78 (N): H 7.436 7.436 8.115 -0.679 RESID 79 (F): N 122.211 122.211 123.711 -1.500 RESID 79 (F): C 171.220 171.220 175.845 -4.625 RESID 79 (F): CA 54.195 54.195 56.217 -2.022 RESID 79 (F): CB 35.969 35.969 38.791 -2.822 RESID 79 (F): H 7.901 7.901 8.532 -0.631 RESID 80 (P): HA 4.367 4.367 4.477 -0.110 RESID 80 (P): C 173.721 173.721 176.780 -3.059 RESID 80 (P): CA 60.634 60.634 63.837 -3.203 RESID 80 (P): CB 29.356 29.356 32.360 -3.004 RESID 81 (Q): N 120.432 120.432 118.276 2.156 RESID 81 (Q): HA 4.232 4.232 4.369 -0.137 RESID 81 (Q): C 172.475 172.475 175.056 -2.581 RESID 81 (Q): CA 53.216 53.216 56.011 -2.796 RESID 81 (Q): CB 26.823 26.823 29.447 -2.624 RESID 81 (Q): H 8.347 8.347 8.142 0.205 N HA C CA CB H RESID 7 (I): 1.282 -0.313 -0.169 0.065 -2.145 -1.196 RESID 8 (S): 1.400 -0.027 -2.687 -2.584 -2.165 -0.487 RESID 9 (Q): -0.720 -0.161 -2.510 -2.681 -1.741 0.656 RESID 10 (L): 0.509 -0.047 -4.587 -1.570 -3.294 0.823 RESID 11 (Q): -2.682 -0.165 -3.181 -1.910 -7.706 -1.194 RESID 12 (Q): -1.546 -0.093 -1.901 -2.622 -2.790 0.072 RESID 13 (C): -1.299 0.118 -2.448 -6.875 9.216 0.354 RESID 14 (C): 0.061 -0.060 -1.632 -4.330 2.980 -0.116 RESID 15 (L): 0.465 0.158 -2.260 -3.361 -2.631 -0.331 RESID 16 (T): 1.653 0.093 -2.625 -1.568 -3.133 -0.217 RESID 17 (L): -1.184 0.604 -1.001 -3.288 -1.351 -0.760 RESID 18 (R): -0.405 0.111 -2.634 -3.713 -2.853 -0.596 RESID 19 (T): -1.629 -0.179 -1.674 -2.640 -3.953 0.074 RESID 20 (E): -2.509 -0.068 -2.672 -2.690 -3.155 -0.338 RESID 21 (G): -3.057 ----- -3.030 -2.294 ----- -0.244 RESID 22 (K): -2.807 -0.277 -1.531 -2.493 -3.022 0.011 RESID 23 (E): -1.541 ----- -3.145 -2.919 -2.562 ----- RESID 24 (P): ----- -0.102 -2.708 -2.569 -3.193 ----- RESID 25 (D): -1.418 0.083 -4.112 0.420 -0.425 -0.542 RESID 26 (I): -2.930 ----- -2.762 -3.454 -1.443 -0.001 RESID 27 (P): ----- 0.372 -3.322 -1.843 -2.830 ----- RESID 28 (L): 4.319 -0.034 -2.882 -2.178 -2.066 0.895 RESID 29 (Y): 4.122 0.363 -1.536 -1.901 -1.746 1.117 RESID 30 (K): -1.192 ----- -3.108 -2.693 -0.754 0.866 RESID 31 (T): ----- 0.122 ----- -1.433 ----- ----- RESID 32 (L): 1.007 0.008 -2.335 -3.582 -3.099 0.155 RESID 33 (Q): 0.513 ----- -2.391 -1.778 -3.377 -0.165 RESID 34 (T): 3.944 -0.189 -3.339 -1.380 -2.045 0.016 RESID 35 (V): 1.483 -0.131 -1.981 -2.015 -2.431 -0.243 RESID 36 (G): 1.493 ----- -3.727 -3.463 ----- -0.237 RESID 39 (H): ----- 0.328 -3.003 -4.728 -2.259 ----- RESID 40 (A): 8.226 0.117 -5.361 -2.786 -4.481 -0.198 RESID 41 (R): 2.665 0.219 -1.962 -2.919 -1.195 -0.344 RESID 42 (T): 2.763 -0.425 -1.474 -0.585 -3.836 0.103 RESID 43 (Y): 6.938 0.018 -3.237 -2.164 -3.382 0.151 RESID 44 (T): -1.287 0.427 -1.998 -2.599 -1.906 -0.022 RESID 45 (V): 7.199 -0.692 -3.580 -1.577 -2.952 0.942 RESID 46 (A): 1.972 0.150 -3.780 -4.464 -0.243 0.386 RESID 47 (V): -0.508 0.374 -4.532 -5.731 -1.182 0.308 RESID 48 (Y): 7.232 -0.227 -0.917 -1.555 -1.595 1.469 RESID 49 (F): -2.764 -0.036 -2.979 -3.458 -2.326 -0.206 RESID 50 (K): 0.349 -0.279 -2.413 -1.659 -4.665 0.034 RESID 51 (G): 0.988 ----- -2.601 -2.509 ----- 0.197 RESID 52 (E): 1.308 0.009 -2.785 -2.700 -3.252 0.164 RESID 53 (R): 1.227 ----- -2.224 -3.868 -3.043 -0.067 RESID 54 (I): -1.182 0.196 -1.815 -1.645 -2.693 0.305 RESID 55 (G): 1.725 ----- -1.967 -2.549 ----- -0.443 RESID 56 (C): 0.057 0.029 -4.472 -4.224 10.552 1.459 RESID 57 (G): -1.779 ----- -3.156 -3.513 ----- 0.638 RESID 58 (K): -0.627 0.613 -1.004 -3.395 -1.784 0.100 RESID 59 (G): -1.589 ----- -3.816 -2.679 ----- 0.423 RESID 60 (P): ----- 0.674 -4.832 -3.317 -3.159 ----- RESID 61 (S): 3.253 ----- -3.443 -3.053 -1.085 -0.014 RESID 62 (K): ----- -0.832 -2.703 -2.007 -3.485 ----- RESID 63 (K): 0.316 -0.161 -2.871 -2.305 -1.850 0.602 RESID 64 (Q): -3.527 -0.237 -2.201 -1.760 -1.516 0.150 RESID 65 (A): 1.404 -0.413 -2.815 -1.312 -2.299 -0.479 RESID 66 (K): -0.234 -0.297 -3.296 -1.706 -1.451 -0.022 RESID 67 (M): -1.846 -0.352 -2.906 -2.207 -2.429 0.384 RESID 68 (G): -0.820 ----- -2.061 -2.080 ----- 0.172 RESID 69 (A): 2.284 -0.362 -3.614 -2.180 -3.444 0.005 RESID 70 (A): -1.459 0.064 -2.247 -2.207 -3.116 -0.118 RESID 71 (M): -2.332 -0.033 -2.105 -2.280 -2.187 0.111 RESID 72 (D): 0.299 -0.129 -2.910 -2.699 -0.427 -0.110 RESID 73 (A): -3.517 -0.001 -2.484 -3.032 -2.036 0.413 RESID 74 (L): -1.609 -0.020 -2.797 -2.264 -1.210 0.528 RESID 75 (E): -1.207 0.006 -2.279 -2.833 -2.574 -0.318 RESID 76 (K): 0.934 -0.097 -2.248 -1.149 -1.981 -0.162 RESID 77 (Y): 0.932 0.037 -1.836 -1.860 -0.362 -0.128 RESID 78 (N): 2.949 -0.134 -4.205 -3.120 -3.726 -0.679 RESID 79 (F): -1.500 ----- -4.625 -2.022 -2.822 -0.631 RESID 80 (P): ----- -0.110 -3.059 -3.203 -3.004 ----- RESID 81 (Q): 2.156 -0.137 -2.581 -2.796 -2.624 0.205 DATA CS_STAT_INFO N RMS: 2.630 ppm Count: 66 Average Difference: -0.405 +/- 2.618 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 68 Average Difference: 0.009 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 2.905 ppm Count: 73 Average Difference: 2.743 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 2.792 ppm Count: 74 Average Difference: 2.532 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 3.211 ppm Count: 66 Average Difference: 2.024 +/- 2.512 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 65 Average Difference: -0.057 +/- 0.524 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (P): HA 4.233 4.233 4.421 -0.188 RESID 6 (P): C 174.849 174.849 178.197 -3.348 RESID 6 (P): CA 62.494 62.494 62.038 0.456 RESID 6 (P): CB 30.061 30.061 32.708 -2.647 RESID 7 (I): N 118.341 118.341 119.560 -1.219 RESID 7 (I): HA 3.556 3.556 3.815 -0.259 RESID 7 (I): C 177.294 177.294 177.833 -0.539 RESID 7 (I): CA 62.546 62.546 62.689 -0.143 RESID 7 (I): CB 34.984 34.984 36.987 -2.003 RESID 7 (I): H 7.420 7.420 8.539 -1.119 RESID 8 (S): N 118.043 118.043 115.547 2.496 RESID 8 (S): HA 4.140 4.140 4.137 0.003 RESID 8 (S): C 174.216 174.216 176.377 -2.161 RESID 8 (S): CA 58.686 58.686 61.268 -2.582 RESID 8 (S): CB 59.913 59.913 62.529 -2.616 RESID 8 (S): H 7.867 7.867 8.457 -0.590 RESID 9 (Q): N 121.528 121.528 121.503 0.025 RESID 9 (Q): HA 3.894 3.894 4.090 -0.196 RESID 9 (Q): C 175.750 175.750 178.035 -2.285 RESID 9 (Q): CA 56.418 56.418 58.665 -2.247 RESID 9 (Q): CB 26.763 26.763 28.225 -1.462 RESID 9 (Q): H 8.384 8.384 7.657 0.727 RESID 10 (L): N 120.026 120.026 120.768 -0.742 RESID 10 (L): HA 3.903 3.903 4.001 -0.098 RESID 10 (L): C 174.336 174.336 178.729 -4.393 RESID 10 (L): CA 55.816 55.816 57.965 -2.149 RESID 10 (L): CB 38.168 38.168 41.065 -2.897 RESID 10 (L): H 8.357 8.357 7.936 0.421 RESID 11 (Q): N 116.550 116.550 118.375 -1.825 RESID 11 (Q): HA 3.591 3.591 3.788 -0.197 RESID 11 (Q): C 175.196 175.196 178.162 -2.966 RESID 11 (Q): CA 57.729 57.729 59.318 -1.589 RESID 11 (Q): CB 20.954 20.954 28.530 -7.576 RESID 11 (Q): H 7.445 7.445 7.775 -0.330 RESID 12 (Q): N 116.948 116.948 120.204 -3.256 RESID 12 (Q): HA 3.940 3.940 3.991 -0.051 RESID 12 (Q): C 176.463 176.463 178.071 -1.608 RESID 12 (Q): CA 56.111 56.111 59.290 -3.179 RESID 12 (Q): CB 25.406 25.406 28.655 -3.249 RESID 12 (Q): H 8.159 8.159 8.711 -0.552 RESID 13 (C): N 119.104 119.104 119.007 0.097 RESID 13 (C): HA 4.246 4.246 4.030 0.216 RESID 13 (C): C 174.884 174.884 177.047 -2.163 RESID 13 (C): CA 55.688 55.688 63.659 -7.971 RESID 13 (C): CB 36.819 36.819 27.744 9.075 RESID 13 (C): H 8.255 8.255 8.109 0.146 RESID 14 (C): N 119.738 119.738 117.410 2.328 RESID 14 (C): HA 3.872 3.872 4.092 -0.220 RESID 14 (C): C 174.825 174.825 176.319 -1.494 RESID 14 (C): CA 59.649 59.649 64.073 -4.424 RESID 14 (C): CB 30.799 30.799 27.494 3.305 RESID 14 (C): H 8.472 8.472 7.703 0.769 RESID 15 (L): N 120.206 120.206 118.541 1.665 RESID 15 (L): HA 4.164 4.164 4.251 -0.087 RESID 15 (L): C 176.334 176.334 178.593 -2.259 RESID 15 (L): CA 55.008 55.008 57.591 -2.583 RESID 15 (L): CB 39.276 39.276 42.053 -2.777 RESID 15 (L): H 7.875 7.875 7.803 0.072 RESID 16 (T): N 111.015 111.015 112.314 -1.299 RESID 16 (T): HA 4.188 4.188 4.230 -0.042 RESID 16 (T): C 172.543 172.543 174.871 -2.328 RESID 16 (T): CA 61.556 61.556 64.230 -2.674 RESID 16 (T): CB 67.074 67.074 69.291 -2.217 RESID 16 (T): H 7.636 7.636 7.818 -0.182 RESID 17 (L): N 121.097 121.097 124.337 -3.240 RESID 17 (L): HA 4.366 4.366 4.260 0.106 RESID 17 (L): C 174.215 174.215 176.103 -1.888 RESID 17 (L): CA 52.269 52.269 54.690 -2.421 RESID 17 (L): CB 39.018 39.018 42.412 -3.394 RESID 17 (L): H 7.364 7.364 7.509 -0.145 RESID 18 (R): N 120.709 120.709 127.128 -6.419 RESID 18 (R): HA 4.371 4.371 4.332 0.039 RESID 18 (R): C 173.362 173.362 175.795 -2.433 RESID 18 (R): CA 53.709 53.709 56.897 -3.188 RESID 18 (R): CB 28.038 28.038 30.513 -2.475 RESID 18 (R): H 7.555 7.555 8.497 -0.942 RESID 19 (T): N 118.668 118.668 120.173 -1.505 RESID 19 (T): HA 4.387 4.387 4.527 -0.140 RESID 19 (T): C 171.580 171.580 174.747 -3.167 RESID 19 (T): CA 58.936 58.936 61.883 -2.947 RESID 19 (T): CB 67.672 67.672 69.711 -2.039 RESID 19 (T): H 8.540 8.540 8.464 0.076 RESID 20 (E): N 124.039 124.039 127.716 -3.677 RESID 20 (E): HA 4.075 4.075 4.212 -0.137 RESID 20 (E): C 174.446 174.446 177.400 -2.954 RESID 20 (E): CA 54.949 54.949 57.567 -2.618 RESID 20 (E): CB 26.872 26.872 29.801 -2.929 RESID 20 (E): H 8.586 8.586 8.913 -0.327 RESID 21 (G): N 111.169 111.169 112.545 -1.376 RESID 21 (G): C 171.105 171.105 174.232 -3.127 RESID 21 (G): CA 42.662 42.662 45.161 -2.499 RESID 21 (G): H 8.552 8.552 8.771 -0.219 RESID 22 (K): N 119.376 119.376 121.376 -2.000 RESID 22 (K): HA 4.453 4.453 4.646 -0.193 RESID 22 (K): C 173.525 173.525 174.884 -1.359 RESID 22 (K): CA 52.416 52.416 54.833 -2.417 RESID 22 (K): CB 31.336 31.336 35.271 -3.935 RESID 22 (K): H 7.798 7.798 7.598 0.200 RESID 23 (E): N 122.631 122.631 122.987 -0.356 RESID 23 (E): C 172.069 172.069 175.292 -3.223 RESID 23 (E): CA 51.739 51.739 54.766 -3.027 RESID 23 (E): CB 26.486 26.486 28.999 -2.513 RESID 24 (P): HA 4.402 4.402 4.229 0.173 RESID 24 (P): C 173.547 173.547 175.835 -2.288 RESID 24 (P): CA 60.521 60.521 63.769 -3.248 RESID 24 (P): CB 29.522 29.522 31.937 -2.415 RESID 25 (D): N 121.674 121.674 118.412 3.262 RESID 25 (D): HA 4.657 4.657 4.981 -0.324 RESID 25 (D): C 171.891 171.891 174.767 -2.876 RESID 25 (D): CA 53.718 53.718 53.628 0.090 RESID 25 (D): CB 40.677 40.677 44.764 -4.087 RESID 25 (D): H 8.232 8.232 8.519 -0.287 RESID 26 (I): N 116.402 116.402 116.708 -0.306 RESID 26 (I): C 171.291 171.291 174.003 -2.712 RESID 26 (I): CA 55.315 55.315 57.687 -2.372 RESID 26 (I): CB 37.365 37.365 39.259 -1.894 RESID 26 (I): H 8.108 8.108 8.078 0.030 RESID 27 (P): HA 4.723 4.723 4.467 0.256 RESID 27 (P): C 172.234 172.234 175.989 -3.755 RESID 27 (P): CA 60.676 60.676 62.590 -1.915 RESID 27 (P): CB 29.510 29.510 32.134 -2.624 RESID 28 (L): N 124.504 124.504 118.693 5.811 RESID 28 (L): HA 4.712 4.712 4.661 0.051 RESID 28 (L): C 172.463 172.463 175.730 -3.267 RESID 28 (L): CA 50.999 50.999 54.421 -3.422 RESID 28 (L): CB 42.433 42.433 43.511 -1.078 RESID 28 (L): H 8.477 8.477 7.929 0.548 RESID 29 (Y): N 123.137 123.137 125.198 -2.061 RESID 29 (Y): HA 5.285 5.285 4.641 0.644 RESID 29 (Y): C 173.614 173.614 175.519 -1.905 RESID 29 (Y): CA 54.959 54.959 57.779 -2.820 RESID 29 (Y): CB 37.328 37.328 38.616 -1.288 RESID 29 (Y): H 8.907 8.907 8.351 0.556 RESID 30 (K): N 122.426 122.426 124.612 -2.186 RESID 30 (K): C 172.500 172.500 175.691 -3.191 RESID 30 (K): CA 52.399 52.399 54.476 -2.077 RESID 30 (K): CB 34.086 34.086 35.228 -1.142 RESID 30 (K): H 9.344 9.344 8.557 0.787 RESID 31 (T): HA 4.510 4.510 4.859 -0.349 RESID 31 (T): CA 60.787 60.787 61.194 -0.407 RESID 32 (L): N 129.198 129.198 122.400 6.798 RESID 32 (L): HA 4.440 4.440 4.955 -0.515 RESID 32 (L): C 174.368 174.368 175.820 -1.452 RESID 32 (L): CA 52.683 52.683 54.865 -2.182 RESID 32 (L): CB 40.207 40.207 42.837 -2.630 RESID 32 (L): H 9.019 9.019 8.950 0.069 RESID 33 (Q): N 115.992 115.992 119.668 -3.676 RESID 33 (Q): C 171.615 171.615 173.618 -2.003 RESID 33 (Q): CA 53.264 53.264 55.912 -2.648 RESID 33 (Q): CB 28.844 28.844 32.871 -4.027 RESID 33 (Q): H 7.689 7.689 7.840 -0.151 RESID 34 (T): N 119.608 119.608 117.088 2.520 RESID 34 (T): HA 4.489 4.489 5.179 -0.690 RESID 34 (T): C 170.622 170.622 173.359 -2.737 RESID 34 (T): CA 59.144 59.144 60.220 -1.076 RESID 34 (T): CB 67.805 67.805 70.346 -2.541 RESID 34 (T): H 8.345 8.345 8.331 0.014 RESID 35 (V): N 120.795 120.795 125.317 -4.522 RESID 35 (V): HA 4.492 4.492 4.366 0.126 RESID 35 (V): C 172.242 172.242 175.204 -2.962 RESID 35 (V): CA 57.697 57.697 60.519 -2.821 RESID 35 (V): CB 32.804 32.804 35.111 -2.307 RESID 35 (V): H 8.134 8.134 8.797 -0.663 RESID 36 (G): N 110.608 110.608 109.686 0.922 RESID 36 (G): C 169.453 169.453 172.802 -3.349 RESID 36 (G): CA 41.094 41.094 44.270 -3.175 RESID 36 (G): H 8.229 8.229 8.531 -0.302 RESID 39 (H): HA 4.631 4.631 4.540 0.091 RESID 39 (H): C 172.140 172.140 175.195 -3.055 RESID 39 (H): CA 53.584 53.584 56.119 -2.535 RESID 39 (H): CB 27.736 27.736 30.493 -2.757 RESID 40 (A): N 128.155 128.155 123.408 4.747 RESID 40 (A): HA 4.422 4.422 4.358 0.064 RESID 40 (A): C 171.693 171.693 176.166 -4.473 RESID 40 (A): CA 48.979 48.979 51.762 -2.783 RESID 40 (A): CB 15.335 15.335 18.662 -3.326 RESID 40 (A): H 7.582 7.582 8.492 -0.910 RESID 41 (R): N 122.997 122.997 126.785 -3.788 RESID 41 (R): HA 4.467 4.467 4.699 -0.232 RESID 41 (R): C 174.236 174.236 175.764 -1.528 RESID 41 (R): CA 52.715 52.715 56.095 -3.380 RESID 41 (R): CB 29.506 29.506 31.131 -1.625 RESID 41 (R): H 8.090 8.090 8.575 -0.485 RESID 42 (T): N 116.202 116.202 117.440 -1.238 RESID 42 (T): HA 4.448 4.448 4.996 -0.548 RESID 42 (T): C 171.192 171.192 172.841 -1.649 RESID 42 (T): CA 59.750 59.750 59.893 -0.143 RESID 42 (T): CB 67.917 67.917 71.730 -3.813 RESID 42 (T): H 8.572 8.572 8.697 -0.125 RESID 43 (Y): N 127.687 127.687 121.543 6.144 RESID 43 (Y): HA 4.719 4.719 4.925 -0.206 RESID 43 (Y): C 172.160 172.160 176.247 -4.087 RESID 43 (Y): CA 54.921 54.921 56.704 -1.783 RESID 43 (Y): CB 38.220 38.220 41.612 -3.393 RESID 43 (Y): H 9.255 9.255 9.486 -0.232 RESID 44 (T): N 117.178 117.178 114.080 3.098 RESID 44 (T): HA 5.162 5.162 5.089 0.073 RESID 44 (T): C 171.330 171.330 173.187 -1.857 RESID 44 (T): CA 59.299 59.299 60.778 -1.479 RESID 44 (T): CB 67.619 67.619 70.778 -3.159 RESID 44 (T): H 8.699 8.699 8.619 0.080 RESID 45 (V): N 128.199 128.199 123.082 5.117 RESID 45 (V): HA 4.177 4.177 4.558 -0.381 RESID 45 (V): C 169.635 169.635 172.969 -3.334 RESID 45 (V): CA 57.558 57.558 59.578 -2.020 RESID 45 (V): CB 32.829 32.829 35.626 -2.797 RESID 45 (V): H 9.331 9.331 8.401 0.930 RESID 46 (A): N 126.929 126.929 130.467 -3.538 RESID 46 (A): HA 5.260 5.260 5.103 0.157 RESID 46 (A): C 171.973 171.973 175.697 -3.724 RESID 46 (A): CA 46.865 46.865 50.337 -3.472 RESID 46 (A): CB 21.198 21.198 21.098 0.100 RESID 46 (A): H 8.961 8.961 8.348 0.613 RESID 47 (V): N 118.914 118.914 124.457 -5.543 RESID 47 (V): HA 4.961 4.961 4.079 0.882 RESID 47 (V): C 170.285 170.285 175.098 -4.813 RESID 47 (V): CA 55.384 55.384 61.679 -6.295 RESID 47 (V): CB 32.098 32.098 33.251 -1.153 RESID 47 (V): H 8.248 8.248 8.186 0.062 RESID 48 (Y): N 126.815 126.815 125.013 1.802 RESID 48 (Y): HA 5.217 5.217 4.722 0.495 RESID 48 (Y): C 172.504 172.504 175.047 -2.543 RESID 48 (Y): CA 53.610 53.610 57.132 -3.522 RESID 48 (Y): CB 40.339 40.339 41.617 -1.278 RESID 48 (Y): H 9.274 9.274 8.408 0.866 RESID 49 (F): N 119.234 119.234 121.989 -2.755 RESID 49 (F): HA 4.766 4.766 4.922 -0.156 RESID 49 (F): C 172.390 172.390 175.063 -2.673 RESID 49 (F): CA 54.128 54.128 57.004 -2.876 RESID 49 (F): CB 40.240 40.240 42.605 -2.365 RESID 49 (F): H 9.024 9.024 9.177 -0.153 RESID 50 (K): N 128.064 128.064 125.829 2.235 RESID 50 (K): HA 3.502 3.502 3.783 -0.281 RESID 50 (K): C 173.659 173.659 176.011 -2.352 RESID 50 (K): CA 54.906 54.906 57.102 -2.196 RESID 50 (K): CB 26.726 26.726 29.896 -3.170 RESID 50 (K): H 9.035 9.035 8.733 0.302 RESID 51 (G): N 104.286 104.286 103.035 1.251 RESID 51 (G): C 170.970 170.970 173.813 -2.843 RESID 51 (G): CA 42.553 42.553 44.840 -2.287 RESID 51 (G): H 8.893 8.893 8.344 0.549 RESID 52 (E): N 121.087 121.087 119.811 1.276 RESID 52 (E): HA 4.617 4.617 4.584 0.033 RESID 52 (E): C 172.477 172.477 175.659 -3.182 RESID 52 (E): CA 51.709 51.709 54.604 -2.895 RESID 52 (E): CB 29.248 29.248 32.589 -3.341 RESID 52 (E): H 7.710 7.710 8.537 -0.827 RESID 53 (R): N 126.720 126.720 124.507 2.213 RESID 53 (R): C 173.977 173.977 177.027 -3.050 RESID 53 (R): CA 54.250 54.250 57.060 -2.810 RESID 53 (R): CB 27.373 27.373 30.416 -3.043 RESID 53 (R): H 8.919 8.919 8.702 0.217 RESID 54 (I): N 122.215 122.215 115.833 6.382 RESID 54 (I): HA 4.549 4.549 4.657 -0.108 RESID 54 (I): C 172.161 172.161 174.410 -2.249 RESID 54 (I): CA 58.807 58.807 60.163 -1.356 RESID 54 (I): CB 37.207 37.207 39.398 -2.191 RESID 54 (I): H 8.920 8.920 8.077 0.843 RESID 55 (G): N 107.034 107.034 107.682 -0.648 RESID 55 (G): C 169.649 169.649 171.893 -2.244 RESID 55 (G): CA 42.712 42.712 45.661 -2.950 RESID 55 (G): H 7.233 7.233 7.567 -0.334 RESID 56 (C): N 121.361 121.361 123.962 -2.601 RESID 56 (C): HA 5.264 5.264 5.473 -0.209 RESID 56 (C): C 169.550 169.550 173.899 -4.349 RESID 56 (C): CA 53.638 53.638 57.782 -4.144 RESID 56 (C): CB 40.291 40.291 29.219 11.072 RESID 56 (C): H 9.739 9.739 8.310 1.429 RESID 57 (G): N 113.662 113.662 115.366 -1.704 RESID 57 (G): C 168.036 168.036 171.157 -3.121 RESID 57 (G): CA 41.978 41.978 45.432 -3.454 RESID 57 (G): H 9.408 9.408 8.591 0.817 RESID 58 (K): N 117.565 117.565 117.936 -0.371 RESID 58 (K): HA 5.981 5.981 5.559 0.422 RESID 58 (K): C 174.185 174.185 175.304 -1.119 RESID 58 (K): CA 51.418 51.418 54.588 -3.170 RESID 58 (K): CB 34.533 34.533 36.295 -1.762 RESID 58 (K): H 8.427 8.427 8.357 0.070 RESID 59 (G): N 106.060 106.060 107.741 -1.681 RESID 59 (G): C 168.361 168.361 172.536 -4.175 RESID 59 (G): CA 43.281 43.281 45.722 -2.441 RESID 59 (G): H 8.534 8.534 8.168 0.366 RESID 60 (P): HA 5.242 5.242 4.876 0.366 RESID 60 (P): C 172.019 172.019 176.126 -4.107 RESID 60 (P): CA 61.161 61.161 63.730 -2.569 RESID 60 (P): CB 29.185 29.185 32.362 -3.177 RESID 61 (S): N 110.749 110.749 110.716 0.033 RESID 61 (S): C 170.857 170.857 174.255 -3.398 RESID 61 (S): CA 53.387 53.387 57.066 -3.679 RESID 61 (S): CB 63.795 63.795 66.988 -3.193 RESID 61 (S): H 7.289 7.289 7.454 -0.165 RESID 62 (K): HA 3.155 3.155 4.134 -0.979 RESID 62 (K): C 175.308 175.308 177.810 -2.502 RESID 62 (K): CA 57.915 57.915 58.714 -0.799 RESID 62 (K): CB 28.989 28.989 32.392 -3.403 RESID 63 (K): N 118.188 118.188 120.181 -1.993 RESID 63 (K): HA 3.709 3.709 3.813 -0.104 RESID 63 (K): C 175.856 175.856 179.252 -3.396 RESID 63 (K): CA 57.097 57.097 59.272 -2.175 RESID 63 (K): CB 29.746 29.746 31.958 -2.212 RESID 63 (K): H 8.246 8.246 8.271 -0.025 RESID 64 (Q): N 116.733 116.733 118.644 -1.911 RESID 64 (Q): HA 3.927 3.927 4.048 -0.121 RESID 64 (Q): C 176.277 176.277 177.812 -1.535 RESID 64 (Q): CA 56.240 56.240 58.761 -2.521 RESID 64 (Q): CB 26.506 26.506 28.364 -1.858 RESID 64 (Q): H 7.701 7.701 8.346 -0.645 RESID 65 (A): N 123.381 123.381 121.984 1.397 RESID 65 (A): HA 3.726 3.726 4.017 -0.291 RESID 65 (A): C 175.750 175.750 178.693 -2.943 RESID 65 (A): CA 53.009 53.009 54.791 -1.782 RESID 65 (A): CB 16.089 16.089 18.270 -2.181 RESID 65 (A): H 7.933 7.933 7.735 0.198 RESID 66 (K): N 118.715 118.715 118.878 -0.163 RESID 66 (K): HA 3.626 3.626 3.941 -0.315 RESID 66 (K): C 175.275 175.275 178.655 -3.380 RESID 66 (K): CA 57.658 57.658 59.328 -1.670 RESID 66 (K): CB 30.268 30.268 31.594 -1.326 RESID 66 (K): H 8.353 8.353 7.649 0.704 RESID 67 (M): N 117.211 117.211 119.459 -2.248 RESID 67 (M): HA 3.821 3.821 4.108 -0.287 RESID 67 (M): C 175.660 175.660 178.416 -2.756 RESID 67 (M): CA 56.845 56.845 59.203 -2.358 RESID 67 (M): CB 29.950 29.950 32.452 -2.502 RESID 67 (M): H 8.011 8.011 7.689 0.322 RESID 68 (G): N 105.985 105.985 106.226 -0.241 RESID 68 (G): C 173.545 173.545 175.521 -1.976 RESID 68 (G): CA 44.643 44.643 46.563 -1.920 RESID 68 (G): H 8.094 8.094 7.750 0.344 RESID 69 (A): N 127.579 127.579 125.741 1.838 RESID 69 (A): HA 3.841 3.841 4.240 -0.399 RESID 69 (A): C 175.840 175.840 179.332 -3.492 RESID 69 (A): CA 52.512 52.512 54.886 -2.374 RESID 69 (A): CB 15.069 15.069 18.455 -3.386 RESID 69 (A): H 8.437 8.437 8.628 -0.191 RESID 70 (A): N 119.968 119.968 122.130 -2.162 RESID 70 (A): HA 4.003 4.003 4.359 -0.356 RESID 70 (A): C 176.847 176.847 179.523 -2.676 RESID 70 (A): CA 52.759 52.759 54.820 -2.061 RESID 70 (A): CB 15.297 15.297 18.524 -3.227 RESID 70 (A): H 8.219 8.219 8.306 -0.087 RESID 71 (M): N 115.754 115.754 118.239 -2.485 RESID 71 (M): HA 4.010 4.010 4.038 -0.028 RESID 71 (M): C 175.596 175.596 177.832 -2.236 RESID 71 (M): CA 56.613 56.613 59.063 -2.450 RESID 71 (M): CB 30.407 30.407 32.605 -2.199 RESID 71 (M): H 8.294 8.294 7.783 0.511 RESID 72 (D): N 120.287 120.287 120.353 -0.066 RESID 72 (D): HA 4.389 4.389 4.364 0.025 RESID 72 (D): C 175.052 175.052 178.259 -3.207 RESID 72 (D): CA 54.995 54.995 57.230 -2.235 RESID 72 (D): CB 40.461 40.461 40.828 -0.367 RESID 72 (D): H 8.045 8.045 8.492 -0.447 RESID 73 (A): N 119.640 119.640 122.211 -2.571 RESID 73 (A): HA 4.188 4.188 4.161 0.027 RESID 73 (A): C 177.251 177.251 180.054 -2.803 RESID 73 (A): CA 52.041 52.041 55.059 -3.018 RESID 73 (A): CB 16.473 16.473 18.606 -2.133 RESID 73 (A): H 8.028 8.028 8.212 -0.184 RESID 74 (L): N 117.010 117.010 120.711 -3.701 RESID 74 (L): HA 3.992 3.992 4.248 -0.256 RESID 74 (L): C 176.643 176.643 178.974 -2.331 RESID 74 (L): CA 55.519 55.519 57.746 -2.227 RESID 74 (L): CB 39.698 39.698 42.049 -2.351 RESID 74 (L): H 8.397 8.397 8.349 0.048 RESID 75 (E): N 117.709 117.709 118.662 -0.953 RESID 75 (E): HA 4.109 4.109 4.083 0.026 RESID 75 (E): C 175.976 175.976 178.522 -2.546 RESID 75 (E): CA 55.916 55.916 58.983 -3.067 RESID 75 (E): CB 27.425 27.425 29.986 -2.562 RESID 75 (E): H 7.812 7.812 8.340 -0.528 RESID 76 (K): N 117.440 117.440 116.593 0.847 RESID 76 (K): HA 4.140 4.140 4.209 -0.069 RESID 76 (K): C 174.882 174.882 176.891 -2.009 RESID 76 (K): CA 55.187 55.187 57.598 -2.411 RESID 76 (K): CB 31.270 31.270 33.606 -2.336 RESID 76 (K): H 7.892 7.892 7.997 -0.105 RESID 77 (Y): N 120.225 120.225 120.731 -0.506 RESID 77 (Y): HA 4.044 4.044 4.710 -0.666 RESID 77 (Y): C 172.041 172.041 173.107 -1.066 RESID 77 (Y): CA 56.878 56.878 57.287 -0.409 RESID 77 (Y): CB 35.852 35.852 40.091 -4.239 RESID 77 (Y): H 8.149 8.149 8.018 0.131 RESID 78 (N): N 121.088 121.088 123.145 -2.057 RESID 78 (N): HA 4.537 4.537 4.647 -0.110 RESID 78 (N): C 171.116 171.116 173.987 -2.871 RESID 78 (N): CA 49.866 49.866 52.040 -2.174 RESID 78 (N): CB 35.302 35.302 39.412 -4.110 RESID 78 (N): H 7.436 7.436 8.195 -0.759 RESID 79 (F): N 122.211 122.211 120.211 2.000 RESID 79 (F): C 171.220 171.220 173.176 -1.956 RESID 79 (F): CA 54.195 54.195 55.226 -1.031 RESID 79 (F): CB 35.969 35.969 39.468 -3.499 RESID 79 (F): H 7.901 7.901 8.284 -0.383 RESID 80 (P): HA 4.367 4.367 4.439 -0.072 RESID 80 (P): C 173.721 173.721 175.714 -1.993 RESID 80 (P): CA 60.634 60.634 62.335 -1.701 RESID 80 (P): CB 29.356 29.356 32.588 -3.232 RESID 81 (Q): N 120.432 120.432 120.183 0.249 RESID 81 (Q): HA 4.232 4.232 4.180 0.052 RESID 81 (Q): C 172.475 172.475 175.688 -3.213 RESID 81 (Q): CA 53.216 53.216 56.123 -2.907 RESID 81 (Q): CB 26.823 26.823 28.893 -2.070 RESID 81 (Q): H 8.347 8.347 8.343 0.004 N HA C CA CB H RESID 7 (I): -1.219 -0.259 -0.539 -0.143 -2.003 -1.119 RESID 8 (S): 2.496 0.003 -2.161 -2.582 -2.616 -0.590 RESID 9 (Q): 0.025 -0.196 -2.285 -2.247 -1.462 0.727 RESID 10 (L): -0.742 -0.098 -4.393 -2.149 -2.897 0.421 RESID 11 (Q): -1.825 -0.197 -2.966 -1.589 -7.576 -0.330 RESID 12 (Q): -3.256 -0.051 -1.608 -3.179 -3.249 -0.552 RESID 13 (C): 0.097 0.216 -2.163 -7.971 9.075 0.146 RESID 14 (C): 2.328 -0.220 -1.494 -4.424 3.305 0.769 RESID 15 (L): 1.665 -0.087 -2.259 -2.583 -2.777 0.072 RESID 16 (T): -1.299 -0.042 -2.328 -2.674 -2.217 -0.182 RESID 17 (L): -3.240 0.106 -1.888 -2.421 -3.394 -0.145 RESID 18 (R): -6.419 0.039 -2.433 -3.188 -2.475 -0.942 RESID 19 (T): -1.505 -0.140 -3.167 -2.947 -2.039 0.076 RESID 20 (E): -3.677 -0.137 -2.954 -2.618 -2.929 -0.327 RESID 21 (G): -1.376 ----- -3.127 -2.499 ----- -0.219 RESID 22 (K): -2.000 -0.193 -1.359 -2.417 -3.935 0.200 RESID 23 (E): -0.356 ----- -3.223 -3.027 -2.513 ----- RESID 24 (P): ----- 0.173 -2.288 -3.248 -2.415 ----- RESID 25 (D): 3.262 -0.324 -2.876 0.090 -4.087 -0.287 RESID 26 (I): -0.306 ----- -2.712 -2.372 -1.894 0.030 RESID 27 (P): ----- 0.256 -3.755 -1.915 -2.624 ----- RESID 28 (L): 5.811 0.051 -3.267 -3.422 -1.078 0.548 RESID 29 (Y): -2.061 0.644 -1.905 -2.820 -1.288 0.556 RESID 30 (K): -2.186 ----- -3.191 -2.077 -1.142 0.787 RESID 31 (T): ----- -0.349 ----- -0.407 ----- ----- RESID 32 (L): 6.798 -0.515 -1.452 -2.182 -2.630 0.069 RESID 33 (Q): -3.676 ----- -2.003 -2.648 -4.027 -0.151 RESID 34 (T): 2.520 -0.690 -2.737 -1.076 -2.541 0.014 RESID 35 (V): -4.522 0.126 -2.962 -2.821 -2.307 -0.663 RESID 36 (G): 0.922 ----- -3.349 -3.175 ----- -0.302 RESID 39 (H): ----- 0.091 -3.055 -2.535 -2.757 ----- RESID 40 (A): 4.747 0.064 -4.473 -2.783 -3.326 -0.910 RESID 41 (R): -3.788 -0.232 -1.528 -3.380 -1.625 -0.485 RESID 42 (T): -1.238 -0.548 -1.649 -0.143 -3.813 -0.125 RESID 43 (Y): 6.144 -0.206 -4.087 -1.783 -3.393 -0.232 RESID 44 (T): 3.098 0.073 -1.857 -1.479 -3.159 0.080 RESID 45 (V): 5.117 -0.381 -3.334 -2.020 -2.797 0.930 RESID 46 (A): -3.538 0.157 -3.724 -3.472 0.100 0.613 RESID 47 (V): -5.543 0.882 -4.813 -6.295 -1.153 0.062 RESID 48 (Y): 1.802 0.495 -2.543 -3.522 -1.278 0.866 RESID 49 (F): -2.755 -0.156 -2.673 -2.876 -2.365 -0.153 RESID 50 (K): 2.235 -0.281 -2.352 -2.196 -3.170 0.302 RESID 51 (G): 1.251 ----- -2.843 -2.287 ----- 0.549 RESID 52 (E): 1.276 0.033 -3.182 -2.895 -3.341 -0.827 RESID 53 (R): 2.213 ----- -3.050 -2.810 -3.043 0.217 RESID 54 (I): 6.382 -0.108 -2.249 -1.356 -2.191 0.843 RESID 55 (G): -0.648 ----- -2.244 -2.950 ----- -0.334 RESID 56 (C): -2.601 -0.209 -4.349 -4.144 11.072 1.429 RESID 57 (G): -1.704 ----- -3.121 -3.454 ----- 0.817 RESID 58 (K): -0.371 0.422 -1.119 -3.170 -1.762 0.070 RESID 59 (G): -1.681 ----- -4.175 -2.441 ----- 0.366 RESID 60 (P): ----- 0.366 -4.107 -2.569 -3.177 ----- RESID 61 (S): 0.033 ----- -3.398 -3.679 -3.193 -0.165 RESID 62 (K): ----- -0.979 -2.502 -0.799 -3.403 ----- RESID 63 (K): -1.993 -0.104 -3.396 -2.175 -2.212 -0.025 RESID 64 (Q): -1.911 -0.121 -1.535 -2.521 -1.858 -0.645 RESID 65 (A): 1.397 -0.291 -2.943 -1.782 -2.181 0.198 RESID 66 (K): -0.163 -0.315 -3.380 -1.670 -1.326 0.704 RESID 67 (M): -2.248 -0.287 -2.756 -2.358 -2.502 0.322 RESID 68 (G): -0.241 ----- -1.976 -1.920 ----- 0.344 RESID 69 (A): 1.838 -0.399 -3.492 -2.374 -3.386 -0.191 RESID 70 (A): -2.162 -0.356 -2.676 -2.061 -3.227 -0.087 RESID 71 (M): -2.485 -0.028 -2.236 -2.450 -2.199 0.511 RESID 72 (D): -0.066 0.025 -3.207 -2.235 -0.367 -0.447 RESID 73 (A): -2.571 0.027 -2.803 -3.018 -2.133 -0.184 RESID 74 (L): -3.701 -0.256 -2.331 -2.227 -2.351 0.048 RESID 75 (E): -0.953 0.026 -2.546 -3.067 -2.562 -0.528 RESID 76 (K): 0.847 -0.069 -2.009 -2.411 -2.336 -0.105 RESID 77 (Y): -0.506 -0.666 -1.066 -0.409 -4.239 0.131 RESID 78 (N): -2.057 -0.110 -2.871 -2.174 -4.110 -0.759 RESID 79 (F): 2.000 ----- -1.956 -1.031 -3.499 -0.383 RESID 80 (P): ----- -0.072 -1.993 -1.701 -3.232 ----- RESID 81 (Q): 0.249 0.052 -3.213 -2.907 -2.070 0.004 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 66 Average Difference: 0.273 +/- 2.866 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 68 Average Difference: 0.071 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 2.832 ppm Count: 73 Average Difference: 2.699 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 2.746 ppm Count: 74 Average Difference: 2.457 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 3.314 ppm Count: 66 Average Difference: 2.151 +/- 2.541 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 65 Average Difference: -0.022 +/- 0.516 ppm