For BMRB entry 17536: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 120.321 -1.925 RESID 21 (Y): CA 57.147 57.147 58.104 -0.957 RESID 21 (Y): CB 40.823 40.823 39.557 1.266 RESID 21 (Y): H 8.286 8.286 8.021 0.265 RESID 22 (I): N 116.826 116.826 118.856 -2.030 RESID 22 (I): CA 59.199 59.199 59.473 -0.274 RESID 22 (I): CB 41.725 41.725 41.424 0.301 RESID 22 (I): H 9.062 9.062 8.448 0.614 RESID 23 (K): N 125.020 125.020 125.746 -0.726 RESID 23 (K): CA 54.061 54.061 55.660 -1.599 RESID 23 (K): CB 32.594 32.594 32.583 0.012 RESID 23 (K): H 8.626 8.626 8.528 0.098 RESID 24 (L): N 125.519 125.519 129.353 -3.834 RESID 24 (L): CA 52.143 52.143 53.812 -1.669 RESID 24 (L): CB 33.273 33.273 42.812 -9.539 RESID 24 (L): H 9.235 9.235 8.662 0.573 RESID 25 (K): N 120.608 120.608 125.904 -5.296 RESID 25 (K): CA 54.978 54.978 56.416 -1.438 RESID 25 (K): CB 33.058 33.058 32.397 0.661 RESID 25 (K): H 8.769 8.769 8.057 0.712 RESID 26 (V): N 124.031 124.031 126.727 -2.696 RESID 26 (V): CA 61.238 61.238 61.697 -0.459 RESID 26 (V): CB 31.020 31.020 30.480 0.540 RESID 26 (V): H 9.330 9.330 7.840 1.490 RESID 27 (I): N 128.203 128.203 128.507 -0.304 RESID 27 (I): CA 59.748 59.748 60.437 -0.689 RESID 27 (I): CB 39.649 39.649 38.728 0.921 RESID 27 (I): H 8.996 8.996 7.598 1.398 RESID 28 (G): N 113.380 113.380 114.252 -0.872 RESID 28 (G): CA 43.526 43.526 44.242 -0.716 RESID 28 (G): H 8.520 8.520 8.329 0.191 RESID 29 (Q): N 120.798 120.798 118.454 2.344 RESID 29 (Q): CA 57.113 57.113 55.606 1.507 RESID 29 (Q): CB 27.723 27.723 28.055 -0.332 RESID 29 (Q): H 8.683 8.683 8.596 0.087 RESID 30 (D): N 118.553 118.553 118.411 0.142 RESID 30 (D): CA 52.889 52.889 53.814 -0.925 RESID 30 (D): CB 39.011 39.011 40.035 -1.024 RESID 30 (D): H 8.427 8.427 7.800 0.627 RESID 31 (S): N 111.431 111.431 114.474 -3.043 RESID 31 (S): CA 60.317 60.317 59.626 0.691 RESID 31 (S): CB 61.567 61.567 63.176 -1.609 RESID 31 (S): H 7.998 7.998 8.603 -0.605 RESID 32 (S): N 117.290 117.290 117.647 -0.357 RESID 32 (S): CA 58.422 58.422 57.937 0.485 RESID 32 (S): CB 63.318 63.318 63.373 -0.055 RESID 32 (S): H 7.981 7.981 7.885 0.096 RESID 33 (E): N 121.975 121.975 128.938 -6.963 RESID 33 (E): CA 55.679 55.679 54.861 0.818 RESID 33 (E): CB 37.874 37.874 32.392 5.482 RESID 33 (E): H 8.661 8.661 8.115 0.546 RESID 34 (I): N 124.052 124.052 123.519 0.533 RESID 34 (I): H 8.912 8.912 8.198 0.714 RESID 35 (H): N 126.451 126.451 124.789 1.662 RESID 35 (H): CB 33.257 33.257 30.984 2.273 RESID 35 (H): H 9.311 9.311 8.620 0.691 RESID 36 (F): N 121.806 121.806 124.797 -2.991 RESID 36 (F): H 9.521 9.521 8.540 0.981 RESID 37 (K): N 121.707 121.707 124.980 -3.273 RESID 37 (K): CA 55.715 55.715 55.252 0.464 RESID 37 (K): CB 33.375 33.375 34.048 -0.673 RESID 37 (K): H 9.572 9.572 8.523 1.049 RESID 38 (V): N 120.042 120.042 125.034 -4.992 RESID 38 (V): CA 58.634 58.634 60.227 -1.593 RESID 38 (V): CB 34.833 34.833 34.698 0.135 RESID 38 (V): H 9.127 9.127 8.180 0.947 RESID 39 (K): N 123.275 123.275 124.690 -1.415 RESID 39 (K): CA 56.199 56.199 56.061 0.138 RESID 39 (K): CB 31.498 31.498 33.158 -1.661 RESID 39 (K): H 8.112 8.112 8.451 -0.339 RESID 40 (M): N 119.217 119.217 120.631 -1.414 RESID 40 (M): CA 56.982 56.982 57.732 -0.750 RESID 40 (M): CB 30.542 30.542 32.655 -2.113 RESID 40 (M): H 8.436 8.436 8.205 0.231 RESID 41 (T): N 126.854 126.854 110.668 16.186 RESID 41 (T): CA 59.606 59.606 62.735 -3.129 RESID 41 (T): CB 68.156 68.156 69.260 -1.104 RESID 41 (T): H 6.958 6.958 7.916 -0.958 RESID 42 (T): N 122.773 122.773 114.766 8.007 RESID 42 (T): CB 69.362 69.362 70.019 -0.657 RESID 42 (T): H 7.452 7.452 7.682 -0.230 RESID 43 (H): N 124.643 124.643 119.473 5.170 RESID 43 (H): CA 55.718 55.718 56.386 -0.668 RESID 43 (H): CB 29.072 29.072 30.927 -1.855 RESID 43 (H): H 8.544 8.544 8.190 0.354 RESID 44 (L): N 124.399 124.399 121.170 3.229 RESID 44 (L): CA 57.612 57.612 55.806 1.806 RESID 44 (L): CB 39.728 39.728 41.289 -1.561 RESID 44 (L): H 9.406 9.406 8.374 1.032 RESID 45 (K): N 122.482 122.482 120.098 2.384 RESID 45 (K): H 8.871 8.871 8.480 0.391 RESID 46 (K): N 114.179 114.179 118.007 -3.828 RESID 46 (K): H 8.202 8.202 7.640 0.562 RESID 47 (L): N 120.590 120.590 120.969 -0.379 RESID 47 (L): CA 57.776 57.776 58.510 -0.734 RESID 47 (L): CB 41.521 41.521 41.795 -0.274 RESID 47 (L): H 6.773 6.773 7.709 -0.936 RESID 48 (K): N 118.663 118.663 119.099 -0.436 RESID 48 (K): CA 59.258 59.258 59.643 -0.385 RESID 48 (K): CB 31.121 31.121 32.127 -1.006 RESID 48 (K): H 7.643 7.643 7.682 -0.039 RESID 49 (E): N 117.638 117.638 119.426 -1.788 RESID 49 (E): CB 29.110 29.110 29.663 -0.553 RESID 49 (E): H 8.573 8.573 7.729 0.844 RESID 50 (S): N 114.362 114.362 116.287 -1.925 RESID 50 (S): H 7.402 7.402 8.086 -0.684 RESID 51 (Y): N 120.627 120.627 122.560 -1.933 RESID 51 (Y): CA 63.014 63.014 61.206 1.808 RESID 51 (Y): CB 37.763 37.763 38.752 -0.989 RESID 51 (Y): H 8.770 8.770 7.921 0.849 RESID 52 (C): N 117.068 117.068 116.198 0.870 RESID 52 (C): CA 64.636 64.636 62.877 1.760 RESID 52 (C): CB 25.452 25.452 28.112 -2.660 RESID 52 (C): H 8.814 8.814 7.926 0.888 RESID 53 (Q): N 119.373 119.373 119.441 -0.068 RESID 53 (Q): CA 58.386 58.386 58.007 0.379 RESID 53 (Q): CB 27.352 27.352 28.064 -0.712 RESID 53 (Q): H 8.357 8.357 8.059 0.298 RESID 54 (R): N 120.169 120.169 118.428 1.741 RESID 54 (R): CA 57.131 57.131 56.443 0.688 RESID 54 (R): CB 28.037 28.037 30.271 -2.234 RESID 54 (R): H 7.932 7.932 7.761 0.171 RESID 55 (Q): N 114.184 114.184 117.365 -3.181 RESID 55 (Q): CA 55.016 55.016 55.466 -0.450 RESID 55 (Q): CB 28.691 28.691 30.303 -1.612 RESID 55 (Q): H 7.869 7.869 7.330 0.539 RESID 56 (G): N 109.634 109.634 108.995 0.639 RESID 56 (G): CA 46.004 46.004 45.768 0.236 RESID 56 (G): H 7.935 7.935 7.782 0.153 RESID 57 (V): N 112.345 112.345 120.773 -8.428 RESID 57 (V): CA 57.215 57.215 58.919 -1.704 RESID 57 (V): CB 32.205 32.205 35.299 -3.094 RESID 57 (V): H 7.680 7.680 7.530 0.150 RESID 58 (P): CA 61.840 61.840 63.162 -1.322 RESID 58 (P): CB 31.147 31.147 32.576 -1.429 RESID 59 (M): N 124.540 124.540 122.221 2.319 RESID 59 (M): CA 57.840 57.840 58.560 -0.720 RESID 59 (M): CB 31.677 31.677 32.433 -0.756 RESID 59 (M): H 8.991 8.991 8.647 0.344 RESID 60 (N): N 113.019 113.019 114.366 -1.347 RESID 60 (N): CA 53.605 53.605 55.309 -1.704 RESID 60 (N): CB 36.512 36.512 37.775 -1.263 RESID 60 (N): H 8.412 8.412 8.118 0.294 RESID 61 (S): N 113.126 113.126 115.926 -2.800 RESID 61 (S): CA 59.328 59.328 61.034 -1.706 RESID 61 (S): CB 64.220 64.220 63.492 0.728 RESID 61 (S): H 7.938 7.938 8.221 -0.283 RESID 62 (L): N 120.885 120.885 116.266 4.619 RESID 62 (L): CA 53.251 53.251 53.826 -0.575 RESID 62 (L): CB 45.202 45.202 43.371 1.831 RESID 62 (L): H 7.264 7.264 7.346 -0.082 RESID 63 (R): N 120.159 120.159 118.142 2.017 RESID 63 (R): CA 53.970 53.970 55.688 -1.718 RESID 63 (R): CB 32.045 32.045 32.984 -0.940 RESID 63 (R): H 9.050 9.050 7.860 1.190 RESID 64 (F): N 122.440 122.440 122.895 -0.455 RESID 64 (F): CA 55.866 55.866 55.973 -0.107 RESID 64 (F): CB 39.765 39.765 41.509 -1.744 RESID 64 (F): H 8.880 8.880 9.003 -0.123 RESID 65 (L): N 124.383 124.383 118.557 5.826 RESID 65 (L): CA 53.405 53.405 53.724 -0.319 RESID 65 (L): CB 45.205 45.205 45.800 -0.595 RESID 65 (L): H 9.773 9.773 9.080 0.693 RESID 66 (F): N 119.605 119.605 120.050 -0.445 RESID 66 (F): CA 55.779 55.779 56.725 -0.946 RESID 66 (F): CB 40.857 40.857 43.061 -2.204 RESID 66 (F): H 9.020 9.020 9.001 0.019 RESID 67 (E): N 129.259 129.259 123.039 6.220 RESID 67 (E): CA 56.322 56.322 56.919 -0.597 RESID 67 (E): CB 25.900 25.900 28.038 -2.138 RESID 67 (E): H 9.372 9.372 8.818 0.554 RESID 68 (G): N 106.230 106.230 104.175 2.055 RESID 68 (G): CA 44.815 44.815 45.185 -0.370 RESID 68 (G): H 8.852 8.852 8.585 0.267 RESID 69 (Q): N 120.665 120.665 121.281 -0.616 RESID 69 (Q): CA 53.507 53.507 55.163 -1.656 RESID 69 (Q): CB 29.775 29.775 29.654 0.121 RESID 69 (Q): H 8.012 8.012 7.786 0.226 RESID 70 (R): N 124.728 124.728 122.233 2.495 RESID 70 (R): CA 56.836 56.836 57.667 -0.831 RESID 70 (R): CB 29.377 29.377 30.976 -1.599 RESID 70 (R): H 8.798 8.798 8.553 0.245 RESID 71 (I): N 126.508 126.508 121.396 5.112 RESID 71 (I): CA 61.022 61.022 60.543 0.479 RESID 71 (I): CB 37.926 37.926 39.681 -1.755 RESID 71 (I): H 8.963 8.963 7.921 1.042 RESID 72 (A): N 112.644 112.644 130.555 -17.911 RESID 72 (A): CA 50.184 50.184 52.261 -2.077 RESID 72 (A): CB 17.562 17.562 19.555 -1.993 RESID 72 (A): H 10.898 10.898 9.046 1.852 RESID 73 (D): N 120.048 120.048 119.415 0.633 RESID 73 (D): CA 56.541 56.541 55.904 0.637 RESID 73 (D): CB 39.479 39.479 41.163 -1.684 RESID 73 (D): H 8.703 8.703 8.686 0.017 RESID 74 (N): N 109.993 109.993 112.941 -2.948 RESID 74 (N): CA 51.678 51.678 52.728 -1.050 RESID 74 (N): CB 36.682 36.682 38.902 -2.220 RESID 74 (N): H 7.816 7.816 7.928 -0.112 RESID 75 (H): N 119.905 119.905 120.506 -0.601 RESID 75 (H): CA 56.092 56.092 58.383 -2.291 RESID 75 (H): CB 32.717 32.717 30.740 1.977 RESID 75 (H): H 7.130 7.130 7.338 -0.208 RESID 76 (T): N 108.552 108.552 113.783 -5.231 RESID 76 (T): CA 57.324 57.324 61.514 -4.190 RESID 76 (T): CB 69.679 69.679 70.467 -0.788 RESID 76 (T): H 7.230 7.230 8.591 -1.361 RESID 77 (P): CA 65.272 65.272 65.066 0.207 RESID 77 (P): CB 31.616 31.616 31.571 0.045 RESID 78 (K): N 115.253 115.253 117.388 -2.135 RESID 78 (K): CA 58.496 58.496 58.922 -0.426 RESID 78 (K): CB 31.646 31.646 32.148 -0.502 RESID 78 (K): H 8.021 8.021 8.145 -0.124 RESID 79 (E): N 120.837 120.837 116.558 4.279 RESID 79 (E): CA 58.384 58.384 57.347 1.037 RESID 79 (E): CB 29.247 29.247 30.856 -1.609 RESID 79 (E): H 7.992 7.992 8.670 -0.678 RESID 80 (L): N 115.222 115.222 118.832 -3.610 RESID 80 (L): CA 54.040 54.040 55.261 -1.221 RESID 80 (L): CB 41.395 41.395 42.734 -1.339 RESID 80 (L): H 7.507 7.507 7.641 -0.134 RESID 81 (G): N 108.030 108.030 107.451 0.579 RESID 81 (G): CA 45.929 45.929 45.959 -0.030 RESID 81 (G): H 7.656 7.656 7.863 -0.207 RESID 82 (M): N 117.690 117.690 118.897 -1.207 RESID 82 (M): CA 56.371 56.371 56.218 0.153 RESID 82 (M): CB 33.507 33.507 32.317 1.190 RESID 82 (M): H 7.646 7.646 7.745 -0.099 RESID 83 (E): N 121.031 121.031 125.045 -4.014 RESID 83 (E): CA 53.479 53.479 56.439 -2.960 RESID 83 (E): CB 32.756 32.756 30.891 1.865 RESID 83 (E): H 9.316 9.316 8.342 0.974 RESID 84 (E): N 119.223 119.223 118.799 0.424 RESID 84 (E): CA 57.859 57.859 56.605 1.254 RESID 84 (E): CB 28.902 28.902 30.116 -1.214 RESID 84 (E): H 8.303 8.303 8.390 -0.087 RESID 85 (E): N 118.921 118.921 117.621 1.300 RESID 85 (E): CA 59.035 59.035 58.072 0.963 RESID 85 (E): CB 25.627 25.627 29.317 -3.691 RESID 85 (E): H 9.445 9.445 8.749 0.696 RESID 86 (D): N 120.152 120.152 117.699 2.453 RESID 86 (D): CA 55.429 55.429 56.181 -0.752 RESID 86 (D): CB 41.297 41.297 41.696 -0.399 RESID 86 (D): H 8.170 8.170 8.118 0.052 RESID 87 (V): N 117.258 117.258 118.115 -0.857 RESID 87 (V): CA 61.006 61.006 61.310 -0.304 RESID 87 (V): CB 34.159 34.159 35.231 -1.073 RESID 87 (V): H 8.189 8.189 8.279 -0.090 RESID 88 (I): N 127.588 127.588 123.814 3.774 RESID 88 (I): CA 59.208 59.208 59.774 -0.566 RESID 88 (I): CB 40.002 40.002 42.034 -2.032 RESID 88 (I): H 9.308 9.308 8.418 0.890 RESID 89 (E): N 125.759 125.759 125.322 0.437 RESID 89 (E): CA 54.528 54.528 54.756 -0.228 RESID 89 (E): CB 32.319 32.319 32.782 -0.463 RESID 89 (E): H 8.878 8.878 8.307 0.571 RESID 90 (V): N 119.884 119.884 123.333 -3.449 RESID 90 (V): CA 59.268 59.268 60.483 -1.215 RESID 90 (V): CB 33.075 33.075 33.538 -0.464 RESID 90 (V): H 7.842 7.842 7.782 0.060 RESID 91 (Y): N 124.563 124.563 124.107 0.456 RESID 91 (Y): CA 55.741 55.741 56.517 -0.776 RESID 91 (Y): CB 41.643 41.643 41.789 -0.146 RESID 91 (Y): H 8.575 8.575 9.011 -0.436 RESID 92 (Q): N 120.648 120.648 123.020 -2.372 RESID 92 (Q): CA 55.721 55.721 56.369 -0.648 RESID 92 (Q): CB 28.356 28.356 29.134 -0.778 RESID 92 (Q): H 8.745 8.745 8.599 0.146 RESID 93 (E): N 124.997 124.997 127.762 -2.765 RESID 93 (E): CA 55.591 55.591 56.599 -1.008 RESID 93 (E): CB 29.456 29.456 30.779 -1.323 RESID 93 (E): H 8.435 8.435 8.782 -0.347 RESID 94 (Q): N 122.830 122.830 123.158 -0.328 RESID 94 (Q): CA 55.362 55.362 55.021 0.341 RESID 94 (Q): CB 28.609 28.609 30.995 -2.386 RESID 94 (Q): H 8.752 8.752 8.186 0.566 RESID 95 (T): N 116.050 116.050 111.776 4.274 RESID 95 (T): CA 61.600 61.600 60.708 0.892 RESID 95 (T): CB 69.218 69.218 70.234 -1.016 RESID 95 (T): H 8.370 8.370 8.164 0.206 RESID 96 (G): N 111.777 111.777 108.746 3.031 RESID 96 (G): CA 44.719 44.719 44.737 -0.018 RESID 96 (G): H 8.471 8.471 8.375 0.096 N HA C CA CB H RESID 22 (I): -2.030 ----- ----- -0.274 0.301 0.614 RESID 23 (K): -0.726 ----- ----- -1.599 0.012 0.098 RESID 24 (L): -3.834 ----- ----- -1.669 -9.539 0.573 RESID 25 (K): -5.296 ----- ----- -1.438 0.661 0.712 RESID 26 (V): -2.696 ----- ----- -0.459 0.540 1.490 RESID 27 (I): -0.304 ----- ----- -0.689 0.921 1.398 RESID 28 (G): -0.872 ----- ----- -0.716 ----- 0.191 RESID 29 (Q): 2.344 ----- ----- 1.507 -0.332 0.087 RESID 30 (D): 0.142 ----- ----- -0.925 -1.024 0.627 RESID 31 (S): -3.043 ----- ----- 0.691 -1.609 -0.605 RESID 32 (S): -0.357 ----- ----- 0.485 -0.055 0.096 RESID 33 (E): -6.963 ----- ----- 0.818 5.482 0.546 RESID 34 (I): 0.533 ----- ----- ----- ----- 0.714 RESID 35 (H): 1.662 ----- ----- ----- 2.273 0.691 RESID 36 (F): -2.991 ----- ----- ----- ----- 0.981 RESID 37 (K): -3.273 ----- ----- 0.464 -0.673 1.049 RESID 38 (V): -4.992 ----- ----- -1.593 0.135 0.947 RESID 39 (K): -1.415 ----- ----- 0.138 -1.661 -0.339 RESID 40 (M): -1.414 ----- ----- -0.750 -2.113 0.231 RESID 41 (T): 16.186 ----- ----- -3.129 -1.104 -0.958 RESID 42 (T): 8.007 ----- ----- ----- -0.657 -0.230 RESID 43 (H): 5.170 ----- ----- -0.668 -1.855 0.354 RESID 44 (L): 3.229 ----- ----- 1.806 -1.561 1.032 RESID 45 (K): 2.384 ----- ----- ----- ----- 0.391 RESID 46 (K): -3.828 ----- ----- ----- ----- 0.562 RESID 47 (L): -0.379 ----- ----- -0.734 -0.274 -0.936 RESID 48 (K): -0.436 ----- ----- -0.385 -1.006 -0.039 RESID 49 (E): -1.788 ----- ----- ----- -0.553 0.844 RESID 50 (S): -1.925 ----- ----- ----- ----- -0.684 RESID 51 (Y): -1.933 ----- ----- 1.808 -0.989 0.849 RESID 52 (C): 0.870 ----- ----- 1.760 -2.660 0.888 RESID 53 (Q): -0.068 ----- ----- 0.379 -0.712 0.298 RESID 54 (R): 1.741 ----- ----- 0.688 -2.234 0.171 RESID 55 (Q): -3.181 ----- ----- -0.450 -1.612 0.539 RESID 56 (G): 0.639 ----- ----- 0.236 ----- 0.153 RESID 57 (V): -8.428 ----- ----- -1.704 -3.094 0.150 RESID 58 (P): ----- ----- ----- -1.322 -1.429 ----- RESID 59 (M): 2.319 ----- ----- -0.720 -0.756 0.344 RESID 60 (N): -1.347 ----- ----- -1.704 -1.263 0.294 RESID 61 (S): -2.800 ----- ----- -1.706 0.728 -0.283 RESID 62 (L): 4.619 ----- ----- -0.575 1.831 -0.082 RESID 63 (R): 2.017 ----- ----- -1.718 -0.940 1.190 RESID 64 (F): -0.455 ----- ----- -0.107 -1.744 -0.123 RESID 65 (L): 5.826 ----- ----- -0.319 -0.595 0.693 RESID 66 (F): -0.445 ----- ----- -0.946 -2.204 0.019 RESID 67 (E): 6.220 ----- ----- -0.597 -2.138 0.554 RESID 68 (G): 2.055 ----- ----- -0.370 ----- 0.267 RESID 69 (Q): -0.616 ----- ----- -1.656 0.121 0.226 RESID 70 (R): 2.495 ----- ----- -0.831 -1.599 0.245 RESID 71 (I): 5.112 ----- ----- 0.479 -1.755 1.042 RESID 72 (A): -17.911 ----- ----- -2.077 -1.993 1.852 RESID 73 (D): 0.633 ----- ----- 0.637 -1.684 0.017 RESID 74 (N): -2.948 ----- ----- -1.050 -2.220 -0.112 RESID 75 (H): -0.601 ----- ----- -2.291 1.977 -0.208 RESID 76 (T): -5.231 ----- ----- -4.190 -0.788 -1.361 RESID 77 (P): ----- ----- ----- 0.207 0.045 ----- RESID 78 (K): -2.135 ----- ----- -0.426 -0.502 -0.124 RESID 79 (E): 4.279 ----- ----- 1.037 -1.609 -0.678 RESID 80 (L): -3.610 ----- ----- -1.221 -1.339 -0.134 RESID 81 (G): 0.579 ----- ----- -0.030 ----- -0.207 RESID 82 (M): -1.207 ----- ----- 0.153 1.190 -0.099 RESID 83 (E): -4.014 ----- ----- -2.960 1.865 0.974 RESID 84 (E): 0.424 ----- ----- 1.254 -1.214 -0.087 RESID 85 (E): 1.300 ----- ----- 0.963 -3.691 0.696 RESID 86 (D): 2.453 ----- ----- -0.752 -0.399 0.052 RESID 87 (V): -0.857 ----- ----- -0.304 -1.073 -0.090 RESID 88 (I): 3.774 ----- ----- -0.566 -2.032 0.890 RESID 89 (E): 0.437 ----- ----- -0.228 -0.463 0.571 RESID 90 (V): -3.449 ----- ----- -1.215 -0.464 0.060 RESID 91 (Y): 0.456 ----- ----- -0.776 -0.146 -0.436 RESID 92 (Q): -2.372 ----- ----- -0.648 -0.778 0.146 RESID 93 (E): -2.765 ----- ----- -1.008 -1.323 -0.347 RESID 94 (Q): -0.328 ----- ----- 0.341 -2.386 0.566 RESID 95 (T): 4.274 ----- ----- 0.892 -1.016 0.206 RESID 96 (G): 3.031 ----- ----- -0.018 ----- 0.096 DATA CS_STAT_INFO N RMS: 4.178 ppm Count: 74 Average Difference: 0.297 +/- 4.196 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 68 Average Difference: 0.496 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.980 ppm Count: 66 Average Difference: 0.841 +/- 1.807 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 74 Average Difference: -0.275 +/- 0.581 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 119.571 -1.175 RESID 21 (Y): CA 57.147 57.147 57.187 -0.040 RESID 21 (Y): CB 40.823 40.823 39.437 1.386 RESID 21 (Y): H 8.286 8.286 7.776 0.510 RESID 22 (I): N 116.826 116.826 120.165 -3.339 RESID 22 (I): CA 59.199 59.199 59.394 -0.195 RESID 22 (I): CB 41.725 41.725 40.376 1.349 RESID 22 (I): H 9.062 9.062 8.453 0.609 RESID 23 (K): N 125.020 125.020 124.838 0.182 RESID 23 (K): CA 54.061 54.061 56.293 -2.232 RESID 23 (K): CB 32.594 32.594 31.672 0.922 RESID 23 (K): H 8.626 8.626 8.387 0.239 RESID 24 (L): N 125.519 125.519 127.948 -2.429 RESID 24 (L): CA 52.143 52.143 53.671 -1.528 RESID 24 (L): CB 33.273 33.273 42.974 -9.701 RESID 24 (L): H 9.235 9.235 8.138 1.097 RESID 25 (K): N 120.608 120.608 126.328 -5.720 RESID 25 (K): CA 54.978 54.978 56.068 -1.090 RESID 25 (K): CB 33.058 33.058 32.435 0.623 RESID 25 (K): H 8.769 8.769 8.030 0.739 RESID 26 (V): N 124.031 124.031 125.985 -1.954 RESID 26 (V): CA 61.238 61.238 62.126 -0.888 RESID 26 (V): CB 31.020 31.020 30.332 0.688 RESID 26 (V): H 9.330 9.330 7.970 1.360 RESID 27 (I): N 128.203 128.203 128.878 -0.675 RESID 27 (I): CA 59.748 59.748 60.547 -0.799 RESID 27 (I): CB 39.649 39.649 38.605 1.044 RESID 27 (I): H 8.996 8.996 7.901 1.095 RESID 28 (G): N 113.380 113.380 114.251 -0.871 RESID 28 (G): CA 43.526 43.526 44.284 -0.758 RESID 28 (G): H 8.520 8.520 8.386 0.134 RESID 29 (Q): N 120.798 120.798 118.028 2.770 RESID 29 (Q): CA 57.113 57.113 56.043 1.070 RESID 29 (Q): CB 27.723 27.723 28.352 -0.629 RESID 29 (Q): H 8.683 8.683 8.656 0.027 RESID 30 (D): N 118.553 118.553 118.749 -0.196 RESID 30 (D): CA 52.889 52.889 53.686 -0.797 RESID 30 (D): CB 39.011 39.011 39.748 -0.737 RESID 30 (D): H 8.427 8.427 7.892 0.535 RESID 31 (S): N 111.431 111.431 114.470 -3.039 RESID 31 (S): CA 60.317 60.317 59.644 0.673 RESID 31 (S): CB 61.567 61.567 63.183 -1.616 RESID 31 (S): H 7.998 7.998 8.606 -0.608 RESID 32 (S): N 117.290 117.290 117.622 -0.332 RESID 32 (S): CA 58.422 58.422 57.959 0.463 RESID 32 (S): CB 63.318 63.318 63.436 -0.118 RESID 32 (S): H 7.981 7.981 7.880 0.101 RESID 33 (E): N 121.975 121.975 128.604 -6.629 RESID 33 (E): CA 55.679 55.679 54.944 0.735 RESID 33 (E): CB 37.874 37.874 32.227 5.647 RESID 33 (E): H 8.661 8.661 8.347 0.314 RESID 34 (I): N 124.052 124.052 124.242 -0.190 RESID 34 (I): H 8.912 8.912 8.415 0.497 RESID 35 (H): N 126.451 126.451 123.715 2.736 RESID 35 (H): CB 33.257 33.257 30.784 2.474 RESID 35 (H): H 9.311 9.311 8.478 0.833 RESID 36 (F): N 121.806 121.806 125.406 -3.600 RESID 36 (F): H 9.521 9.521 9.062 0.459 RESID 37 (K): N 121.707 121.707 124.994 -3.287 RESID 37 (K): CA 55.715 55.715 55.099 0.616 RESID 37 (K): CB 33.375 33.375 34.171 -0.796 RESID 37 (K): H 9.572 9.572 8.533 1.039 RESID 38 (V): N 120.042 120.042 123.589 -3.547 RESID 38 (V): CA 58.634 58.634 60.297 -1.663 RESID 38 (V): CB 34.833 34.833 33.291 1.542 RESID 38 (V): H 9.127 9.127 8.598 0.529 RESID 39 (K): N 123.275 123.275 126.464 -3.189 RESID 39 (K): CA 56.199 56.199 56.064 0.135 RESID 39 (K): CB 31.498 31.498 32.932 -1.434 RESID 39 (K): H 8.112 8.112 8.780 -0.668 RESID 40 (M): N 119.217 119.217 122.511 -3.294 RESID 40 (M): CA 56.982 56.982 57.098 -0.116 RESID 40 (M): CB 30.542 30.542 32.478 -1.936 RESID 40 (M): H 8.436 8.436 8.294 0.142 RESID 41 (T): N 126.854 126.854 110.077 16.777 RESID 41 (T): CA 59.606 59.606 62.739 -3.133 RESID 41 (T): CB 68.156 68.156 69.379 -1.223 RESID 41 (T): H 6.958 6.958 8.012 -1.054 RESID 42 (T): N 122.773 122.773 115.814 6.959 RESID 42 (T): CB 69.362 69.362 71.305 -1.943 RESID 42 (T): H 7.452 7.452 7.278 0.174 RESID 43 (H): N 124.643 124.643 119.555 5.088 RESID 43 (H): CA 55.718 55.718 55.290 0.428 RESID 43 (H): CB 29.072 29.072 30.722 -1.650 RESID 43 (H): H 8.544 8.544 8.192 0.352 RESID 44 (L): N 124.399 124.399 120.010 4.389 RESID 44 (L): CA 57.612 57.612 55.654 1.958 RESID 44 (L): CB 39.728 39.728 41.437 -1.708 RESID 44 (L): H 9.406 9.406 8.330 1.076 RESID 45 (K): N 122.482 122.482 120.265 2.217 RESID 45 (K): H 8.871 8.871 8.448 0.423 RESID 46 (K): N 114.179 114.179 118.685 -4.506 RESID 46 (K): H 8.202 8.202 7.481 0.721 RESID 47 (L): N 120.590 120.590 120.861 -0.271 RESID 47 (L): CA 57.776 57.776 58.334 -0.558 RESID 47 (L): CB 41.521 41.521 41.869 -0.348 RESID 47 (L): H 6.773 6.773 7.794 -1.021 RESID 48 (K): N 118.663 118.663 119.137 -0.474 RESID 48 (K): CA 59.258 59.258 59.646 -0.388 RESID 48 (K): CB 31.121 31.121 32.178 -1.057 RESID 48 (K): H 7.643 7.643 7.549 0.094 RESID 49 (E): N 117.638 117.638 119.515 -1.877 RESID 49 (E): CB 29.110 29.110 29.741 -0.631 RESID 49 (E): H 8.573 8.573 8.132 0.441 RESID 50 (S): N 114.362 114.362 116.106 -1.744 RESID 50 (S): H 7.402 7.402 8.301 -0.899 RESID 51 (Y): N 120.627 120.627 122.875 -2.248 RESID 51 (Y): CA 63.014 63.014 61.453 1.561 RESID 51 (Y): CB 37.763 37.763 38.771 -1.008 RESID 51 (Y): H 8.770 8.770 8.034 0.736 RESID 52 (C): N 117.068 117.068 116.185 0.883 RESID 52 (C): CA 64.636 64.636 62.807 1.829 RESID 52 (C): CB 25.452 25.452 28.280 -2.828 RESID 52 (C): H 8.814 8.814 7.907 0.907 RESID 53 (Q): N 119.373 119.373 119.447 -0.074 RESID 53 (Q): CA 58.386 58.386 58.015 0.371 RESID 53 (Q): CB 27.352 27.352 28.057 -0.705 RESID 53 (Q): H 8.357 8.357 8.108 0.249 RESID 54 (R): N 120.169 120.169 118.354 1.815 RESID 54 (R): CA 57.131 57.131 56.722 0.409 RESID 54 (R): CB 28.037 28.037 30.292 -2.255 RESID 54 (R): H 7.932 7.932 7.820 0.112 RESID 55 (Q): N 114.184 114.184 116.647 -2.463 RESID 55 (Q): CA 55.016 55.016 55.238 -0.222 RESID 55 (Q): CB 28.691 28.691 29.778 -1.087 RESID 55 (Q): H 7.869 7.869 7.244 0.625 RESID 56 (G): N 109.634 109.634 108.879 0.755 RESID 56 (G): CA 46.004 46.004 45.792 0.212 RESID 56 (G): H 7.935 7.935 7.797 0.138 RESID 57 (V): N 112.345 112.345 120.772 -8.427 RESID 57 (V): CA 57.215 57.215 58.922 -1.707 RESID 57 (V): CB 32.205 32.205 35.349 -3.143 RESID 57 (V): H 7.680 7.680 7.615 0.065 RESID 58 (P): CA 61.840 61.840 63.173 -1.333 RESID 58 (P): CB 31.147 31.147 32.582 -1.435 RESID 59 (M): N 124.540 124.540 122.112 2.428 RESID 59 (M): CA 57.840 57.840 58.274 -0.434 RESID 59 (M): CB 31.677 31.677 32.436 -0.759 RESID 59 (M): H 8.991 8.991 8.648 0.343 RESID 60 (N): N 113.019 113.019 114.449 -1.430 RESID 60 (N): CA 53.605 53.605 54.957 -1.352 RESID 60 (N): CB 36.512 36.512 37.842 -1.330 RESID 60 (N): H 8.412 8.412 8.078 0.334 RESID 61 (S): N 113.126 113.126 115.949 -2.823 RESID 61 (S): CA 59.328 59.328 61.021 -1.693 RESID 61 (S): CB 64.220 64.220 63.529 0.691 RESID 61 (S): H 7.938 7.938 8.223 -0.285 RESID 62 (L): N 120.885 120.885 116.265 4.620 RESID 62 (L): CA 53.251 53.251 53.825 -0.574 RESID 62 (L): CB 45.202 45.202 43.366 1.836 RESID 62 (L): H 7.264 7.264 7.348 -0.084 RESID 63 (R): N 120.159 120.159 118.140 2.019 RESID 63 (R): CA 53.970 53.970 55.682 -1.712 RESID 63 (R): CB 32.045 32.045 32.978 -0.933 RESID 63 (R): H 9.050 9.050 7.855 1.195 RESID 64 (F): N 122.440 122.440 122.891 -0.451 RESID 64 (F): CA 55.866 55.866 55.960 -0.094 RESID 64 (F): CB 39.765 39.765 41.483 -1.718 RESID 64 (F): H 8.880 8.880 8.991 -0.111 RESID 65 (L): N 124.383 124.383 118.549 5.834 RESID 65 (L): CA 53.405 53.405 53.718 -0.313 RESID 65 (L): CB 45.205 45.205 45.801 -0.596 RESID 65 (L): H 9.773 9.773 9.073 0.700 RESID 66 (F): N 119.605 119.605 120.044 -0.439 RESID 66 (F): CA 55.779 55.779 56.709 -0.930 RESID 66 (F): CB 40.857 40.857 43.055 -2.198 RESID 66 (F): H 9.020 9.020 8.995 0.025 RESID 67 (E): N 129.259 129.259 123.025 6.234 RESID 67 (E): CA 56.322 56.322 56.915 -0.593 RESID 67 (E): CB 25.900 25.900 28.030 -2.130 RESID 67 (E): H 9.372 9.372 8.815 0.557 RESID 68 (G): N 106.230 106.230 104.170 2.060 RESID 68 (G): CA 44.815 44.815 45.183 -0.368 RESID 68 (G): H 8.852 8.852 8.583 0.269 RESID 69 (Q): N 120.665 120.665 121.271 -0.606 RESID 69 (Q): CA 53.507 53.507 55.151 -1.643 RESID 69 (Q): CB 29.775 29.775 29.651 0.124 RESID 69 (Q): H 8.012 8.012 7.780 0.232 RESID 70 (R): N 124.728 124.728 122.227 2.501 RESID 70 (R): CA 56.836 56.836 57.659 -0.823 RESID 70 (R): CB 29.377 29.377 30.965 -1.588 RESID 70 (R): H 8.798 8.798 8.545 0.253 RESID 71 (I): N 126.508 126.508 121.390 5.118 RESID 71 (I): CA 61.022 61.022 60.525 0.497 RESID 71 (I): CB 37.926 37.926 39.658 -1.732 RESID 71 (I): H 8.963 8.963 7.908 1.055 RESID 72 (A): N 112.644 112.644 130.527 -17.883 RESID 72 (A): CA 50.184 50.184 52.226 -2.042 RESID 72 (A): CB 17.562 17.562 19.504 -1.942 RESID 72 (A): H 10.898 10.898 9.017 1.881 RESID 73 (D): N 120.048 120.048 119.344 0.704 RESID 73 (D): CA 56.541 56.541 55.859 0.682 RESID 73 (D): CB 39.479 39.479 41.151 -1.672 RESID 73 (D): H 8.703 8.703 8.661 0.042 RESID 74 (N): N 109.993 109.993 112.879 -2.886 RESID 74 (N): CA 51.678 51.678 52.537 -0.859 RESID 74 (N): CB 36.682 36.682 38.798 -2.116 RESID 74 (N): H 7.816 7.816 7.834 -0.018 RESID 75 (H): N 119.905 119.905 120.269 -0.364 RESID 75 (H): CA 56.092 56.092 58.361 -2.269 RESID 75 (H): CB 32.717 32.717 30.666 2.051 RESID 75 (H): H 7.130 7.130 7.225 -0.095 RESID 76 (T): N 108.552 108.552 114.082 -5.530 RESID 76 (T): CA 57.324 57.324 61.703 -4.379 RESID 76 (T): CB 69.679 69.679 70.775 -1.096 RESID 76 (T): H 7.230 7.230 8.569 -1.339 RESID 77 (P): CA 65.272 65.272 65.228 0.044 RESID 77 (P): CB 31.616 31.616 31.694 -0.078 RESID 78 (K): N 115.253 115.253 116.526 -1.273 RESID 78 (K): CA 58.496 58.496 58.949 -0.453 RESID 78 (K): CB 31.646 31.646 31.904 -0.258 RESID 78 (K): H 8.021 8.021 8.345 -0.324 RESID 79 (E): N 120.837 120.837 116.578 4.259 RESID 79 (E): CA 58.384 58.384 57.345 1.039 RESID 79 (E): CB 29.247 29.247 30.837 -1.590 RESID 79 (E): H 7.992 7.992 8.676 -0.684 RESID 80 (L): N 115.222 115.222 118.826 -3.604 RESID 80 (L): CA 54.040 54.040 55.251 -1.211 RESID 80 (L): CB 41.395 41.395 42.725 -1.331 RESID 80 (L): H 7.507 7.507 7.636 -0.129 RESID 81 (G): N 108.030 108.030 107.461 0.569 RESID 81 (G): CA 45.929 45.929 45.963 -0.034 RESID 81 (G): H 7.656 7.656 7.865 -0.209 RESID 82 (M): N 117.690 117.690 118.897 -1.207 RESID 82 (M): CA 56.371 56.371 56.210 0.161 RESID 82 (M): CB 33.507 33.507 32.311 1.196 RESID 82 (M): H 7.646 7.646 7.744 -0.098 RESID 83 (E): N 121.031 121.031 125.057 -4.026 RESID 83 (E): CA 53.479 53.479 56.659 -3.180 RESID 83 (E): CB 32.756 32.756 30.786 1.970 RESID 83 (E): H 9.316 9.316 8.306 1.010 RESID 84 (E): N 119.223 119.223 118.620 0.603 RESID 84 (E): CA 57.859 57.859 56.292 1.567 RESID 84 (E): CB 28.902 28.902 29.977 -1.075 RESID 84 (E): H 8.303 8.303 8.430 -0.127 RESID 85 (E): N 118.921 118.921 117.962 0.959 RESID 85 (E): CA 59.035 59.035 57.981 1.054 RESID 85 (E): CB 25.627 25.627 29.169 -3.542 RESID 85 (E): H 9.445 9.445 8.463 0.982 RESID 86 (D): N 120.152 120.152 117.163 2.989 RESID 86 (D): CA 55.429 55.429 55.872 -0.443 RESID 86 (D): CB 41.297 41.297 41.857 -0.560 RESID 86 (D): H 8.170 8.170 8.039 0.131 RESID 87 (V): N 117.258 117.258 117.872 -0.614 RESID 87 (V): CA 61.006 61.006 61.016 -0.010 RESID 87 (V): CB 34.159 34.159 35.469 -1.310 RESID 87 (V): H 8.189 8.189 8.321 -0.132 RESID 88 (I): N 127.588 127.588 123.776 3.812 RESID 88 (I): CA 59.208 59.208 59.772 -0.564 RESID 88 (I): CB 40.002 40.002 41.987 -1.985 RESID 88 (I): H 9.308 9.308 8.185 1.123 RESID 89 (E): N 125.759 125.759 125.572 0.187 RESID 89 (E): CA 54.528 54.528 54.497 0.031 RESID 89 (E): CB 32.319 32.319 32.844 -0.525 RESID 89 (E): H 8.878 8.878 8.342 0.536 RESID 90 (V): N 119.884 119.884 123.137 -3.253 RESID 90 (V): CA 59.268 59.268 60.408 -1.140 RESID 90 (V): CB 33.075 33.075 33.648 -0.573 RESID 90 (V): H 7.842 7.842 7.773 0.069 RESID 91 (Y): N 124.563 124.563 125.038 -0.475 RESID 91 (Y): CA 55.741 55.741 56.557 -0.816 RESID 91 (Y): CB 41.643 41.643 41.598 0.045 RESID 91 (Y): H 8.575 8.575 9.019 -0.444 RESID 92 (Q): N 120.648 120.648 123.026 -2.378 RESID 92 (Q): CA 55.721 55.721 56.368 -0.647 RESID 92 (Q): CB 28.356 28.356 29.133 -0.777 RESID 92 (Q): H 8.745 8.745 8.600 0.145 RESID 93 (E): N 124.997 124.997 127.767 -2.770 RESID 93 (E): CA 55.591 55.591 56.598 -1.007 RESID 93 (E): CB 29.456 29.456 30.778 -1.322 RESID 93 (E): H 8.435 8.435 8.782 -0.347 RESID 94 (Q): N 122.830 122.830 123.162 -0.332 RESID 94 (Q): CA 55.362 55.362 55.021 0.341 RESID 94 (Q): CB 28.609 28.609 30.995 -2.386 RESID 94 (Q): H 8.752 8.752 8.186 0.566 RESID 95 (T): N 116.050 116.050 111.771 4.279 RESID 95 (T): CA 61.600 61.600 60.709 0.891 RESID 95 (T): CB 69.218 69.218 70.233 -1.015 RESID 95 (T): H 8.370 8.370 8.163 0.207 RESID 96 (G): N 111.777 111.777 108.748 3.029 RESID 96 (G): CA 44.719 44.719 44.738 -0.019 RESID 96 (G): H 8.471 8.471 8.374 0.097 N HA C CA CB H RESID 22 (I): -3.339 ----- ----- -0.195 1.349 0.609 RESID 23 (K): 0.182 ----- ----- -2.232 0.922 0.239 RESID 24 (L): -2.429 ----- ----- -1.528 -9.701 1.097 RESID 25 (K): -5.720 ----- ----- -1.090 0.623 0.739 RESID 26 (V): -1.954 ----- ----- -0.888 0.688 1.360 RESID 27 (I): -0.675 ----- ----- -0.799 1.044 1.095 RESID 28 (G): -0.871 ----- ----- -0.758 ----- 0.134 RESID 29 (Q): 2.770 ----- ----- 1.070 -0.629 0.027 RESID 30 (D): -0.196 ----- ----- -0.797 -0.737 0.535 RESID 31 (S): -3.039 ----- ----- 0.673 -1.616 -0.608 RESID 32 (S): -0.332 ----- ----- 0.463 -0.118 0.101 RESID 33 (E): -6.629 ----- ----- 0.735 5.647 0.314 RESID 34 (I): -0.190 ----- ----- ----- ----- 0.497 RESID 35 (H): 2.736 ----- ----- ----- 2.474 0.833 RESID 36 (F): -3.600 ----- ----- ----- ----- 0.459 RESID 37 (K): -3.287 ----- ----- 0.616 -0.796 1.039 RESID 38 (V): -3.547 ----- ----- -1.663 1.542 0.529 RESID 39 (K): -3.189 ----- ----- 0.135 -1.434 -0.668 RESID 40 (M): -3.294 ----- ----- -0.116 -1.936 0.142 RESID 41 (T): 16.777 ----- ----- -3.133 -1.223 -1.054 RESID 42 (T): 6.959 ----- ----- ----- -1.943 0.174 RESID 43 (H): 5.088 ----- ----- 0.428 -1.650 0.352 RESID 44 (L): 4.389 ----- ----- 1.958 -1.708 1.076 RESID 45 (K): 2.217 ----- ----- ----- ----- 0.423 RESID 46 (K): -4.506 ----- ----- ----- ----- 0.721 RESID 47 (L): -0.271 ----- ----- -0.558 -0.348 -1.021 RESID 48 (K): -0.474 ----- ----- -0.388 -1.057 0.094 RESID 49 (E): -1.877 ----- ----- ----- -0.631 0.441 RESID 50 (S): -1.744 ----- ----- ----- ----- -0.899 RESID 51 (Y): -2.248 ----- ----- 1.561 -1.008 0.736 RESID 52 (C): 0.883 ----- ----- 1.829 -2.828 0.907 RESID 53 (Q): -0.074 ----- ----- 0.371 -0.705 0.249 RESID 54 (R): 1.815 ----- ----- 0.409 -2.255 0.112 RESID 55 (Q): -2.463 ----- ----- -0.222 -1.087 0.625 RESID 56 (G): 0.755 ----- ----- 0.212 ----- 0.138 RESID 57 (V): -8.427 ----- ----- -1.707 -3.143 0.065 RESID 58 (P): ----- ----- ----- -1.333 -1.435 ----- RESID 59 (M): 2.428 ----- ----- -0.434 -0.759 0.343 RESID 60 (N): -1.430 ----- ----- -1.352 -1.330 0.334 RESID 61 (S): -2.823 ----- ----- -1.693 0.691 -0.285 RESID 62 (L): 4.620 ----- ----- -0.574 1.836 -0.084 RESID 63 (R): 2.019 ----- ----- -1.712 -0.933 1.195 RESID 64 (F): -0.451 ----- ----- -0.094 -1.718 -0.111 RESID 65 (L): 5.834 ----- ----- -0.313 -0.596 0.700 RESID 66 (F): -0.439 ----- ----- -0.930 -2.198 0.025 RESID 67 (E): 6.234 ----- ----- -0.593 -2.130 0.557 RESID 68 (G): 2.060 ----- ----- -0.368 ----- 0.269 RESID 69 (Q): -0.606 ----- ----- -1.643 0.124 0.232 RESID 70 (R): 2.501 ----- ----- -0.823 -1.588 0.253 RESID 71 (I): 5.118 ----- ----- 0.497 -1.732 1.055 RESID 72 (A): -17.883 ----- ----- -2.042 -1.942 1.881 RESID 73 (D): 0.704 ----- ----- 0.682 -1.672 0.042 RESID 74 (N): -2.886 ----- ----- -0.859 -2.116 -0.018 RESID 75 (H): -0.364 ----- ----- -2.269 2.051 -0.095 RESID 76 (T): -5.530 ----- ----- -4.379 -1.096 -1.339 RESID 77 (P): ----- ----- ----- 0.044 -0.078 ----- RESID 78 (K): -1.273 ----- ----- -0.453 -0.258 -0.324 RESID 79 (E): 4.259 ----- ----- 1.039 -1.590 -0.684 RESID 80 (L): -3.604 ----- ----- -1.211 -1.331 -0.129 RESID 81 (G): 0.569 ----- ----- -0.034 ----- -0.209 RESID 82 (M): -1.207 ----- ----- 0.161 1.196 -0.098 RESID 83 (E): -4.026 ----- ----- -3.180 1.970 1.010 RESID 84 (E): 0.603 ----- ----- 1.567 -1.075 -0.127 RESID 85 (E): 0.959 ----- ----- 1.054 -3.542 0.982 RESID 86 (D): 2.989 ----- ----- -0.443 -0.560 0.131 RESID 87 (V): -0.614 ----- ----- -0.010 -1.310 -0.132 RESID 88 (I): 3.812 ----- ----- -0.564 -1.985 1.123 RESID 89 (E): 0.187 ----- ----- 0.031 -0.525 0.536 RESID 90 (V): -3.253 ----- ----- -1.140 -0.573 0.069 RESID 91 (Y): -0.475 ----- ----- -0.816 0.045 -0.444 RESID 92 (Q): -2.378 ----- ----- -0.647 -0.777 0.145 RESID 93 (E): -2.770 ----- ----- -1.007 -1.322 -0.347 RESID 94 (Q): -0.332 ----- ----- 0.341 -2.386 0.566 RESID 95 (T): 4.279 ----- ----- 0.891 -1.015 0.207 RESID 96 (G): 3.029 ----- ----- -0.019 ----- 0.097 DATA CS_STAT_INFO N RMS: 4.215 ppm Count: 74 Average Difference: 0.285 +/- 4.234 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 68 Average Difference: 0.445 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 2.030 ppm Count: 66 Average Difference: 0.796 +/- 1.882 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 74 Average Difference: -0.263 +/- 0.589 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 119.675 -1.279 RESID 21 (Y): CA 57.147 57.147 57.358 -0.211 RESID 21 (Y): CB 40.823 40.823 40.482 0.341 RESID 21 (Y): H 8.286 8.286 8.016 0.270 RESID 22 (I): N 116.826 116.826 119.008 -2.182 RESID 22 (I): CA 59.199 59.199 59.439 -0.240 RESID 22 (I): CB 41.725 41.725 40.900 0.825 RESID 22 (I): H 9.062 9.062 8.766 0.296 RESID 23 (K): N 125.020 125.020 125.817 -0.797 RESID 23 (K): CA 54.061 54.061 55.733 -1.672 RESID 23 (K): CB 32.594 32.594 32.597 -0.003 RESID 23 (K): H 8.626 8.626 8.475 0.151 RESID 24 (L): N 125.519 125.519 128.923 -3.404 RESID 24 (L): CA 52.143 52.143 53.755 -1.612 RESID 24 (L): CB 33.273 33.273 43.570 -10.297 RESID 24 (L): H 9.235 9.235 8.755 0.480 RESID 25 (K): N 120.608 120.608 125.530 -4.922 RESID 25 (K): CA 54.978 54.978 56.353 -1.375 RESID 25 (K): CB 33.058 33.058 32.715 0.343 RESID 25 (K): H 8.769 8.769 8.165 0.604 RESID 26 (V): N 124.031 124.031 127.081 -3.050 RESID 26 (V): CA 61.238 61.238 61.904 -0.666 RESID 26 (V): CB 31.020 31.020 30.852 0.168 RESID 26 (V): H 9.330 9.330 8.473 0.857 RESID 27 (I): N 128.203 128.203 128.641 -0.438 RESID 27 (I): CA 59.748 59.748 60.452 -0.704 RESID 27 (I): CB 39.649 39.649 38.805 0.844 RESID 27 (I): H 8.996 8.996 7.739 1.257 RESID 28 (G): N 113.380 113.380 114.245 -0.865 RESID 28 (G): CA 43.526 43.526 44.187 -0.661 RESID 28 (G): H 8.520 8.520 8.304 0.216 RESID 29 (Q): N 120.798 120.798 118.410 2.388 RESID 29 (Q): CA 57.113 57.113 55.643 1.470 RESID 29 (Q): CB 27.723 27.723 28.049 -0.326 RESID 29 (Q): H 8.683 8.683 8.564 0.119 RESID 30 (D): N 118.553 118.553 118.395 0.158 RESID 30 (D): CA 52.889 52.889 53.817 -0.928 RESID 30 (D): CB 39.011 39.011 40.040 -1.029 RESID 30 (D): H 8.427 8.427 7.793 0.634 RESID 31 (S): N 111.431 111.431 114.488 -3.057 RESID 31 (S): CA 60.317 60.317 59.630 0.687 RESID 31 (S): CB 61.567 61.567 63.183 -1.616 RESID 31 (S): H 7.998 7.998 8.596 -0.598 RESID 32 (S): N 117.290 117.290 117.597 -0.307 RESID 32 (S): CA 58.422 58.422 57.957 0.465 RESID 32 (S): CB 63.318 63.318 63.474 -0.156 RESID 32 (S): H 7.981 7.981 7.869 0.112 RESID 33 (E): N 121.975 121.975 128.986 -7.011 RESID 33 (E): CA 55.679 55.679 54.938 0.741 RESID 33 (E): CB 37.874 37.874 32.265 5.609 RESID 33 (E): H 8.661 8.661 8.255 0.406 RESID 34 (I): N 124.052 124.052 124.020 0.032 RESID 34 (I): H 8.912 8.912 8.484 0.428 RESID 35 (H): N 126.451 126.451 124.780 1.671 RESID 35 (H): CB 33.257 33.257 31.396 1.861 RESID 35 (H): H 9.311 9.311 8.571 0.740 RESID 36 (F): N 121.806 121.806 123.988 -2.182 RESID 36 (F): H 9.521 9.521 8.677 0.844 RESID 37 (K): N 121.707 121.707 127.685 -5.978 RESID 37 (K): CA 55.715 55.715 55.894 -0.179 RESID 37 (K): CB 33.375 33.375 33.172 0.203 RESID 37 (K): H 9.572 9.572 8.531 1.041 RESID 38 (V): N 120.042 120.042 126.064 -6.022 RESID 38 (V): CA 58.634 58.634 61.229 -2.595 RESID 38 (V): CB 34.833 34.833 34.373 0.460 RESID 38 (V): H 9.127 9.127 8.375 0.752 RESID 39 (K): N 123.275 123.275 125.839 -2.564 RESID 39 (K): CA 56.199 56.199 55.871 0.328 RESID 39 (K): CB 31.498 31.498 33.127 -1.629 RESID 39 (K): H 8.112 8.112 8.483 -0.371 RESID 40 (M): N 119.217 119.217 121.551 -2.334 RESID 40 (M): CA 56.982 56.982 57.835 -0.853 RESID 40 (M): CB 30.542 30.542 32.631 -2.089 RESID 40 (M): H 8.436 8.436 8.190 0.246 RESID 41 (T): N 126.854 126.854 109.629 17.225 RESID 41 (T): CA 59.606 59.606 62.914 -3.308 RESID 41 (T): CB 68.156 68.156 69.199 -1.043 RESID 41 (T): H 6.958 6.958 8.009 -1.051 RESID 42 (T): N 122.773 122.773 116.428 6.345 RESID 42 (T): CB 69.362 69.362 70.521 -1.159 RESID 42 (T): H 7.452 7.452 7.184 0.268 RESID 43 (H): N 124.643 124.643 119.197 5.446 RESID 43 (H): CA 55.718 55.718 56.322 -0.604 RESID 43 (H): CB 29.072 29.072 30.888 -1.816 RESID 43 (H): H 8.544 8.544 8.186 0.358 RESID 44 (L): N 124.399 124.399 120.685 3.714 RESID 44 (L): CA 57.612 57.612 56.518 1.094 RESID 44 (L): CB 39.728 39.728 41.399 -1.671 RESID 44 (L): H 9.406 9.406 8.366 1.040 RESID 45 (K): N 122.482 122.482 119.314 3.168 RESID 45 (K): H 8.871 8.871 8.428 0.443 RESID 46 (K): N 114.179 114.179 119.134 -4.955 RESID 46 (K): H 8.202 8.202 7.536 0.666 RESID 47 (L): N 120.590 120.590 120.209 0.381 RESID 47 (L): CA 57.776 57.776 58.028 -0.251 RESID 47 (L): CB 41.521 41.521 41.522 -0.001 RESID 47 (L): H 6.773 6.773 7.555 -0.782 RESID 48 (K): N 118.663 118.663 119.364 -0.701 RESID 48 (K): CA 59.258 59.258 59.657 -0.399 RESID 48 (K): CB 31.121 31.121 32.097 -0.976 RESID 48 (K): H 7.643 7.643 7.411 0.232 RESID 49 (E): N 117.638 117.638 119.154 -1.516 RESID 49 (E): CB 29.110 29.110 29.733 -0.623 RESID 49 (E): H 8.573 8.573 8.298 0.275 RESID 50 (S): N 114.362 114.362 116.309 -1.947 RESID 50 (S): H 7.402 7.402 8.117 -0.715 RESID 51 (Y): N 120.627 120.627 123.078 -2.451 RESID 51 (Y): CA 63.014 63.014 61.201 1.813 RESID 51 (Y): CB 37.763 37.763 38.826 -1.063 RESID 51 (Y): H 8.770 8.770 8.133 0.637 RESID 52 (C): N 117.068 117.068 117.178 -0.110 RESID 52 (C): CA 64.636 64.636 63.642 0.994 RESID 52 (C): CB 25.452 25.452 27.518 -2.066 RESID 52 (C): H 8.814 8.814 8.060 0.754 RESID 53 (Q): N 119.373 119.373 119.344 0.029 RESID 53 (Q): CA 58.386 58.386 58.036 0.350 RESID 53 (Q): CB 27.352 27.352 28.026 -0.674 RESID 53 (Q): H 8.357 8.357 7.933 0.424 RESID 54 (R): N 120.169 120.169 118.126 2.043 RESID 54 (R): CA 57.131 57.131 56.859 0.272 RESID 54 (R): CB 28.037 28.037 30.476 -2.439 RESID 54 (R): H 7.932 7.932 7.743 0.189 RESID 55 (Q): N 114.184 114.184 116.793 -2.609 RESID 55 (Q): CA 55.016 55.016 54.986 0.030 RESID 55 (Q): CB 28.691 28.691 29.735 -1.044 RESID 55 (Q): H 7.869 7.869 7.491 0.378 RESID 56 (G): N 109.634 109.634 108.873 0.761 RESID 56 (G): CA 46.004 46.004 45.698 0.306 RESID 56 (G): H 7.935 7.935 7.785 0.150 RESID 57 (V): N 112.345 112.345 120.716 -8.371 RESID 57 (V): CA 57.215 57.215 58.902 -1.687 RESID 57 (V): CB 32.205 32.205 35.318 -3.113 RESID 57 (V): H 7.680 7.680 7.593 0.087 RESID 58 (P): CA 61.840 61.840 63.169 -1.329 RESID 58 (P): CB 31.147 31.147 32.568 -1.421 RESID 59 (M): N 124.540 124.540 122.250 2.290 RESID 59 (M): CA 57.840 57.840 58.582 -0.742 RESID 59 (M): CB 31.677 31.677 32.428 -0.751 RESID 59 (M): H 8.991 8.991 8.645 0.346 RESID 60 (N): N 113.019 113.019 114.453 -1.434 RESID 60 (N): CA 53.605 53.605 55.293 -1.688 RESID 60 (N): CB 36.512 36.512 37.763 -1.251 RESID 60 (N): H 8.412 8.412 8.127 0.285 RESID 61 (S): N 113.126 113.126 115.936 -2.810 RESID 61 (S): CA 59.328 59.328 61.028 -1.700 RESID 61 (S): CB 64.220 64.220 63.506 0.714 RESID 61 (S): H 7.938 7.938 8.219 -0.281 RESID 62 (L): N 120.885 120.885 116.262 4.623 RESID 62 (L): CA 53.251 53.251 53.824 -0.573 RESID 62 (L): CB 45.202 45.202 43.380 1.822 RESID 62 (L): H 7.264 7.264 7.345 -0.081 RESID 63 (R): N 120.159 120.159 118.154 2.005 RESID 63 (R): CA 53.970 53.970 55.689 -1.719 RESID 63 (R): CB 32.045 32.045 32.993 -0.948 RESID 63 (R): H 9.050 9.050 7.868 1.182 RESID 64 (F): N 122.440 122.440 122.900 -0.460 RESID 64 (F): CA 55.866 55.866 55.985 -0.119 RESID 64 (F): CB 39.765 39.765 41.520 -1.755 RESID 64 (F): H 8.880 8.880 9.006 -0.126 RESID 65 (L): N 124.383 124.383 118.575 5.808 RESID 65 (L): CA 53.405 53.405 53.736 -0.331 RESID 65 (L): CB 45.205 45.205 45.813 -0.608 RESID 65 (L): H 9.773 9.773 9.099 0.674 RESID 66 (F): N 119.605 119.605 120.061 -0.456 RESID 66 (F): CA 55.779 55.779 56.723 -0.944 RESID 66 (F): CB 40.857 40.857 43.070 -2.213 RESID 66 (F): H 9.020 9.020 9.008 0.012 RESID 67 (E): N 129.259 129.259 123.031 6.228 RESID 67 (E): CA 56.322 56.322 56.925 -0.603 RESID 67 (E): CB 25.900 25.900 28.041 -2.141 RESID 67 (E): H 9.372 9.372 8.825 0.547 RESID 68 (G): N 106.230 106.230 104.181 2.049 RESID 68 (G): CA 44.815 44.815 45.187 -0.372 RESID 68 (G): H 8.852 8.852 8.592 0.260 RESID 69 (Q): N 120.665 120.665 121.293 -0.628 RESID 69 (Q): CA 53.507 53.507 55.167 -1.660 RESID 69 (Q): CB 29.775 29.775 29.655 0.120 RESID 69 (Q): H 8.012 8.012 7.790 0.222 RESID 70 (R): N 124.728 124.728 122.243 2.485 RESID 70 (R): CA 56.836 56.836 57.666 -0.830 RESID 70 (R): CB 29.377 29.377 30.976 -1.599 RESID 70 (R): H 8.798 8.798 8.554 0.244 RESID 71 (I): N 126.508 126.508 121.406 5.102 RESID 71 (I): CA 61.022 61.022 60.538 0.484 RESID 71 (I): CB 37.926 37.926 39.673 -1.747 RESID 71 (I): H 8.963 8.963 7.920 1.043 RESID 72 (A): N 112.644 112.644 130.545 -17.901 RESID 72 (A): CA 50.184 50.184 52.252 -2.068 RESID 72 (A): CB 17.562 17.562 19.542 -1.980 RESID 72 (A): H 10.898 10.898 9.038 1.860 RESID 73 (D): N 120.048 120.048 119.333 0.715 RESID 73 (D): CA 56.541 56.541 56.024 0.517 RESID 73 (D): CB 39.479 39.479 41.157 -1.678 RESID 73 (D): H 8.703 8.703 8.694 0.009 RESID 74 (N): N 109.993 109.993 113.369 -3.376 RESID 74 (N): CA 51.678 51.678 52.613 -0.935 RESID 74 (N): CB 36.682 36.682 38.846 -2.164 RESID 74 (N): H 7.816 7.816 7.923 -0.107 RESID 75 (H): N 119.905 119.905 120.464 -0.559 RESID 75 (H): CA 56.092 56.092 58.340 -2.248 RESID 75 (H): CB 32.717 32.717 30.724 1.992 RESID 75 (H): H 7.130 7.130 7.339 -0.209 RESID 76 (T): N 108.552 108.552 114.046 -5.494 RESID 76 (T): CA 57.324 57.324 61.568 -4.244 RESID 76 (T): CB 69.679 69.679 70.539 -0.860 RESID 76 (T): H 7.230 7.230 8.604 -1.374 RESID 77 (P): CA 65.272 65.272 65.216 0.057 RESID 77 (P): CB 31.616 31.616 31.675 -0.059 RESID 78 (K): N 115.253 115.253 116.691 -1.438 RESID 78 (K): CA 58.496 58.496 58.859 -0.363 RESID 78 (K): CB 31.646 31.646 31.839 -0.193 RESID 78 (K): H 8.021 8.021 8.292 -0.271 RESID 79 (E): N 120.837 120.837 116.565 4.272 RESID 79 (E): CA 58.384 58.384 57.346 1.038 RESID 79 (E): CB 29.247 29.247 30.853 -1.606 RESID 79 (E): H 7.992 7.992 8.674 -0.682 RESID 80 (L): N 115.222 115.222 118.828 -3.606 RESID 80 (L): CA 54.040 54.040 55.260 -1.220 RESID 80 (L): CB 41.395 41.395 42.735 -1.340 RESID 80 (L): H 7.507 7.507 7.639 -0.132 RESID 81 (G): N 108.030 108.030 107.454 0.576 RESID 81 (G): CA 45.929 45.929 45.960 -0.031 RESID 81 (G): H 7.656 7.656 7.861 -0.205 RESID 82 (M): N 117.690 117.690 118.894 -1.204 RESID 82 (M): CA 56.371 56.371 56.214 0.157 RESID 82 (M): CB 33.507 33.507 32.315 1.192 RESID 82 (M): H 7.646 7.646 7.743 -0.097 RESID 83 (E): N 121.031 121.031 125.078 -4.047 RESID 83 (E): CA 53.479 53.479 56.353 -2.874 RESID 83 (E): CB 32.756 32.756 30.899 1.857 RESID 83 (E): H 9.316 9.316 8.350 0.967 RESID 84 (E): N 119.223 119.223 119.136 0.087 RESID 84 (E): CA 57.859 57.859 56.472 1.387 RESID 84 (E): CB 28.902 28.902 30.073 -1.171 RESID 84 (E): H 8.303 8.303 8.334 -0.031 RESID 85 (E): N 118.921 118.921 116.885 2.036 RESID 85 (E): CA 59.035 59.035 57.915 1.120 RESID 85 (E): CB 25.627 25.627 28.961 -3.334 RESID 85 (E): H 9.445 9.445 8.791 0.654 RESID 86 (D): N 120.152 120.152 117.635 2.517 RESID 86 (D): CA 55.429 55.429 56.206 -0.777 RESID 86 (D): CB 41.297 41.297 41.681 -0.384 RESID 86 (D): H 8.170 8.170 8.100 0.070 RESID 87 (V): N 117.258 117.258 118.267 -1.009 RESID 87 (V): CA 61.006 61.006 61.372 -0.366 RESID 87 (V): CB 34.159 34.159 35.204 -1.045 RESID 87 (V): H 8.189 8.189 8.267 -0.078 RESID 88 (I): N 127.588 127.588 123.811 3.777 RESID 88 (I): CA 59.208 59.208 59.792 -0.584 RESID 88 (I): CB 40.002 40.002 42.119 -2.117 RESID 88 (I): H 9.308 9.308 8.647 0.661 RESID 89 (E): N 125.759 125.759 125.488 0.271 RESID 89 (E): CA 54.528 54.528 54.795 -0.267 RESID 89 (E): CB 32.319 32.319 32.781 -0.462 RESID 89 (E): H 8.878 8.878 8.344 0.534 RESID 90 (V): N 119.884 119.884 123.388 -3.504 RESID 90 (V): CA 59.268 59.268 60.493 -1.225 RESID 90 (V): CB 33.075 33.075 33.583 -0.508 RESID 90 (V): H 7.842 7.842 7.699 0.143 RESID 91 (Y): N 124.563 124.563 124.120 0.443 RESID 91 (Y): CA 55.741 55.741 56.524 -0.783 RESID 91 (Y): CB 41.643 41.643 41.794 -0.151 RESID 91 (Y): H 8.575 8.575 9.019 -0.444 RESID 92 (Q): N 120.648 120.648 123.021 -2.373 RESID 92 (Q): CA 55.721 55.721 56.372 -0.651 RESID 92 (Q): CB 28.356 28.356 29.137 -0.781 RESID 92 (Q): H 8.745 8.745 8.605 0.140 RESID 93 (E): N 124.997 124.997 127.774 -2.777 RESID 93 (E): CA 55.591 55.591 56.600 -1.009 RESID 93 (E): CB 29.456 29.456 30.780 -1.324 RESID 93 (E): H 8.435 8.435 8.786 -0.351 RESID 94 (Q): N 122.830 122.830 123.164 -0.334 RESID 94 (Q): CA 55.362 55.362 55.023 0.339 RESID 94 (Q): CB 28.609 28.609 30.995 -2.386 RESID 94 (Q): H 8.752 8.752 8.188 0.564 RESID 95 (T): N 116.050 116.050 111.774 4.276 RESID 95 (T): CA 61.600 61.600 60.709 0.891 RESID 95 (T): CB 69.218 69.218 70.234 -1.016 RESID 95 (T): H 8.370 8.370 8.164 0.206 RESID 96 (G): N 111.777 111.777 108.748 3.029 RESID 96 (G): CA 44.719 44.719 44.738 -0.019 RESID 96 (G): H 8.471 8.471 8.375 0.096 N HA C CA CB H RESID 22 (I): -2.182 ----- ----- -0.240 0.825 0.296 RESID 23 (K): -0.797 ----- ----- -1.672 -0.003 0.151 RESID 24 (L): -3.404 ----- ----- -1.612 -10.297 0.480 RESID 25 (K): -4.922 ----- ----- -1.375 0.343 0.604 RESID 26 (V): -3.050 ----- ----- -0.666 0.168 0.857 RESID 27 (I): -0.438 ----- ----- -0.704 0.844 1.257 RESID 28 (G): -0.865 ----- ----- -0.661 ----- 0.216 RESID 29 (Q): 2.388 ----- ----- 1.470 -0.326 0.119 RESID 30 (D): 0.158 ----- ----- -0.928 -1.029 0.634 RESID 31 (S): -3.057 ----- ----- 0.687 -1.616 -0.598 RESID 32 (S): -0.307 ----- ----- 0.465 -0.156 0.112 RESID 33 (E): -7.011 ----- ----- 0.741 5.609 0.406 RESID 34 (I): 0.032 ----- ----- ----- ----- 0.428 RESID 35 (H): 1.671 ----- ----- ----- 1.861 0.740 RESID 36 (F): -2.182 ----- ----- ----- ----- 0.844 RESID 37 (K): -5.978 ----- ----- -0.179 0.203 1.041 RESID 38 (V): -6.022 ----- ----- -2.595 0.460 0.752 RESID 39 (K): -2.564 ----- ----- 0.328 -1.629 -0.371 RESID 40 (M): -2.334 ----- ----- -0.853 -2.089 0.246 RESID 41 (T): 17.225 ----- ----- -3.308 -1.043 -1.051 RESID 42 (T): 6.345 ----- ----- ----- -1.159 0.268 RESID 43 (H): 5.446 ----- ----- -0.604 -1.816 0.358 RESID 44 (L): 3.714 ----- ----- 1.094 -1.671 1.040 RESID 45 (K): 3.168 ----- ----- ----- ----- 0.443 RESID 46 (K): -4.955 ----- ----- ----- ----- 0.666 RESID 47 (L): 0.381 ----- ----- -0.251 -0.001 -0.782 RESID 48 (K): -0.701 ----- ----- -0.399 -0.976 0.232 RESID 49 (E): -1.516 ----- ----- ----- -0.623 0.275 RESID 50 (S): -1.947 ----- ----- ----- ----- -0.715 RESID 51 (Y): -2.451 ----- ----- 1.813 -1.063 0.637 RESID 52 (C): -0.110 ----- ----- 0.994 -2.066 0.754 RESID 53 (Q): 0.029 ----- ----- 0.350 -0.674 0.424 RESID 54 (R): 2.043 ----- ----- 0.272 -2.439 0.189 RESID 55 (Q): -2.609 ----- ----- 0.030 -1.044 0.378 RESID 56 (G): 0.761 ----- ----- 0.306 ----- 0.150 RESID 57 (V): -8.371 ----- ----- -1.687 -3.113 0.087 RESID 58 (P): ----- ----- ----- -1.329 -1.421 ----- RESID 59 (M): 2.290 ----- ----- -0.742 -0.751 0.346 RESID 60 (N): -1.434 ----- ----- -1.688 -1.251 0.285 RESID 61 (S): -2.810 ----- ----- -1.700 0.714 -0.281 RESID 62 (L): 4.623 ----- ----- -0.573 1.822 -0.081 RESID 63 (R): 2.005 ----- ----- -1.719 -0.948 1.182 RESID 64 (F): -0.460 ----- ----- -0.119 -1.755 -0.126 RESID 65 (L): 5.808 ----- ----- -0.331 -0.608 0.674 RESID 66 (F): -0.456 ----- ----- -0.944 -2.213 0.012 RESID 67 (E): 6.228 ----- ----- -0.603 -2.141 0.547 RESID 68 (G): 2.049 ----- ----- -0.372 ----- 0.260 RESID 69 (Q): -0.628 ----- ----- -1.660 0.120 0.222 RESID 70 (R): 2.485 ----- ----- -0.830 -1.599 0.244 RESID 71 (I): 5.102 ----- ----- 0.484 -1.747 1.043 RESID 72 (A): -17.901 ----- ----- -2.068 -1.980 1.860 RESID 73 (D): 0.715 ----- ----- 0.517 -1.678 0.009 RESID 74 (N): -3.376 ----- ----- -0.935 -2.164 -0.107 RESID 75 (H): -0.559 ----- ----- -2.248 1.992 -0.209 RESID 76 (T): -5.494 ----- ----- -4.244 -0.860 -1.374 RESID 77 (P): ----- ----- ----- 0.057 -0.059 ----- RESID 78 (K): -1.438 ----- ----- -0.363 -0.193 -0.271 RESID 79 (E): 4.272 ----- ----- 1.038 -1.606 -0.682 RESID 80 (L): -3.606 ----- ----- -1.220 -1.340 -0.132 RESID 81 (G): 0.576 ----- ----- -0.031 ----- -0.205 RESID 82 (M): -1.204 ----- ----- 0.157 1.192 -0.097 RESID 83 (E): -4.047 ----- ----- -2.874 1.857 0.967 RESID 84 (E): 0.087 ----- ----- 1.387 -1.171 -0.031 RESID 85 (E): 2.036 ----- ----- 1.120 -3.334 0.654 RESID 86 (D): 2.517 ----- ----- -0.777 -0.384 0.070 RESID 87 (V): -1.009 ----- ----- -0.366 -1.045 -0.078 RESID 88 (I): 3.777 ----- ----- -0.584 -2.117 0.661 RESID 89 (E): 0.271 ----- ----- -0.267 -0.462 0.534 RESID 90 (V): -3.504 ----- ----- -1.225 -0.508 0.143 RESID 91 (Y): 0.443 ----- ----- -0.783 -0.151 -0.444 RESID 92 (Q): -2.373 ----- ----- -0.651 -0.781 0.140 RESID 93 (E): -2.777 ----- ----- -1.009 -1.324 -0.351 RESID 94 (Q): -0.334 ----- ----- 0.339 -2.386 0.564 RESID 95 (T): 4.276 ----- ----- 0.891 -1.016 0.206 RESID 96 (G): 3.029 ----- ----- -0.019 ----- 0.096 DATA CS_STAT_INFO N RMS: 4.291 ppm Count: 74 Average Difference: 0.358 +/- 4.305 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 68 Average Difference: 0.525 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 2.010 ppm Count: 66 Average Difference: 0.841 +/- 1.840 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 74 Average Difference: -0.244 +/- 0.538 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 120.317 -1.921 RESID 21 (Y): CA 57.147 57.147 58.004 -0.857 RESID 21 (Y): CB 40.823 40.823 39.443 1.380 RESID 21 (Y): H 8.286 8.286 8.086 0.200 RESID 22 (I): N 116.826 116.826 119.247 -2.421 RESID 22 (I): CA 59.199 59.199 59.714 -0.514 RESID 22 (I): CB 41.725 41.725 40.780 0.945 RESID 22 (I): H 9.062 9.062 8.489 0.573 RESID 23 (K): N 125.020 125.020 125.933 -0.913 RESID 23 (K): CA 54.061 54.061 55.828 -1.767 RESID 23 (K): CB 32.594 32.594 32.622 -0.028 RESID 23 (K): H 8.626 8.626 8.529 0.097 RESID 24 (L): N 125.519 125.519 129.081 -3.562 RESID 24 (L): CA 52.143 52.143 53.776 -1.633 RESID 24 (L): CB 33.273 33.273 43.589 -10.316 RESID 24 (L): H 9.235 9.235 9.063 0.172 RESID 25 (K): N 120.608 120.608 126.016 -5.408 RESID 25 (K): CA 54.978 54.978 56.465 -1.487 RESID 25 (K): CB 33.058 33.058 32.651 0.407 RESID 25 (K): H 8.769 8.769 8.235 0.534 RESID 26 (V): N 124.031 124.031 127.128 -3.097 RESID 26 (V): CA 61.238 61.238 60.699 0.539 RESID 26 (V): CB 31.020 31.020 30.879 0.141 RESID 26 (V): H 9.330 9.330 7.972 1.358 RESID 27 (I): N 128.203 128.203 128.356 -0.153 RESID 27 (I): CA 59.748 59.748 60.383 -0.635 RESID 27 (I): CB 39.649 39.649 38.891 0.758 RESID 27 (I): H 8.996 8.996 8.003 0.993 RESID 28 (G): N 113.380 113.380 114.183 -0.803 RESID 28 (G): CA 43.526 43.526 44.242 -0.716 RESID 28 (G): H 8.520 8.520 8.321 0.199 RESID 29 (Q): N 120.798 120.798 118.492 2.306 RESID 29 (Q): CA 57.113 57.113 55.641 1.472 RESID 29 (Q): CB 27.723 27.723 28.084 -0.361 RESID 29 (Q): H 8.683 8.683 8.604 0.079 RESID 30 (D): N 118.553 118.553 118.412 0.141 RESID 30 (D): CA 52.889 52.889 53.830 -0.941 RESID 30 (D): CB 39.011 39.011 40.055 -1.044 RESID 30 (D): H 8.427 8.427 7.810 0.617 RESID 31 (S): N 111.431 111.431 114.501 -3.070 RESID 31 (S): CA 60.317 60.317 59.633 0.684 RESID 31 (S): CB 61.567 61.567 63.182 -1.615 RESID 31 (S): H 7.998 7.998 8.609 -0.611 RESID 32 (S): N 117.290 117.290 117.647 -0.357 RESID 32 (S): CA 58.422 58.422 57.952 0.470 RESID 32 (S): CB 63.318 63.318 63.345 -0.027 RESID 32 (S): H 7.981 7.981 7.891 0.090 RESID 33 (E): N 121.975 121.975 128.932 -6.957 RESID 33 (E): CA 55.679 55.679 54.849 0.830 RESID 33 (E): CB 37.874 37.874 32.421 5.453 RESID 33 (E): H 8.661 8.661 8.122 0.539 RESID 34 (I): N 124.052 124.052 123.531 0.521 RESID 34 (I): H 8.912 8.912 8.253 0.659 RESID 35 (H): N 126.451 126.451 125.625 0.826 RESID 35 (H): CB 33.257 33.257 30.546 2.711 RESID 35 (H): H 9.311 9.311 8.678 0.633 RESID 36 (F): N 121.806 121.806 126.637 -4.831 RESID 36 (F): H 9.521 9.521 9.030 0.491 RESID 37 (K): N 121.707 121.707 126.498 -4.791 RESID 37 (K): CA 55.715 55.715 55.236 0.479 RESID 37 (K): CB 33.375 33.375 33.820 -0.445 RESID 37 (K): H 9.572 9.572 8.628 0.944 RESID 38 (V): N 120.042 120.042 125.289 -5.247 RESID 38 (V): CA 58.634 58.634 60.279 -1.645 RESID 38 (V): CB 34.833 34.833 34.235 0.598 RESID 38 (V): H 9.127 9.127 8.114 1.013 RESID 39 (K): N 123.275 123.275 125.080 -1.805 RESID 39 (K): CA 56.199 56.199 56.398 -0.199 RESID 39 (K): CB 31.498 31.498 33.047 -1.549 RESID 39 (K): H 8.112 8.112 8.241 -0.129 RESID 40 (M): N 119.217 119.217 119.351 -0.134 RESID 40 (M): CA 56.982 56.982 57.688 -0.706 RESID 40 (M): CB 30.542 30.542 32.723 -2.181 RESID 40 (M): H 8.436 8.436 8.485 -0.049 RESID 41 (T): N 126.854 126.854 110.897 15.957 RESID 41 (T): CA 59.606 59.606 62.859 -3.253 RESID 41 (T): CB 68.156 68.156 69.273 -1.117 RESID 41 (T): H 6.958 6.958 7.914 -0.956 RESID 42 (T): N 122.773 122.773 115.338 7.435 RESID 42 (T): CB 69.362 69.362 69.686 -0.324 RESID 42 (T): H 7.452 7.452 7.713 -0.261 RESID 43 (H): N 124.643 124.643 119.802 4.841 RESID 43 (H): CA 55.718 55.718 56.113 -0.395 RESID 43 (H): CB 29.072 29.072 31.129 -2.057 RESID 43 (H): H 8.544 8.544 8.074 0.470 RESID 44 (L): N 124.399 124.399 120.746 3.653 RESID 44 (L): CA 57.612 57.612 56.219 1.393 RESID 44 (L): CB 39.728 39.728 41.414 -1.686 RESID 44 (L): H 9.406 9.406 8.359 1.047 RESID 45 (K): N 122.482 122.482 119.894 2.588 RESID 45 (K): H 8.871 8.871 8.460 0.411 RESID 46 (K): N 114.179 114.179 118.770 -4.591 RESID 46 (K): H 8.202 8.202 7.593 0.609 RESID 47 (L): N 120.590 120.590 120.550 0.040 RESID 47 (L): CA 57.776 57.776 58.313 -0.537 RESID 47 (L): CB 41.521 41.521 41.889 -0.368 RESID 47 (L): H 6.773 6.773 7.581 -0.808 RESID 48 (K): N 118.663 118.663 119.387 -0.724 RESID 48 (K): CA 59.258 59.258 59.603 -0.345 RESID 48 (K): CB 31.121 31.121 32.124 -1.004 RESID 48 (K): H 7.643 7.643 7.638 0.006 RESID 49 (E): N 117.638 117.638 119.617 -1.979 RESID 49 (E): CB 29.110 29.110 29.623 -0.513 RESID 49 (E): H 8.573 8.573 8.111 0.462 RESID 50 (S): N 114.362 114.362 115.411 -1.049 RESID 50 (S): H 7.402 7.402 8.036 -0.634 RESID 51 (Y): N 120.627 120.627 122.951 -2.324 RESID 51 (Y): CA 63.014 63.014 61.519 1.495 RESID 51 (Y): CB 37.763 37.763 38.671 -0.908 RESID 51 (Y): H 8.770 8.770 8.070 0.700 RESID 52 (C): N 117.068 117.068 116.764 0.304 RESID 52 (C): CA 64.636 64.636 63.019 1.617 RESID 52 (C): CB 25.452 25.452 27.618 -2.166 RESID 52 (C): H 8.814 8.814 7.995 0.819 RESID 53 (Q): N 119.373 119.373 119.546 -0.173 RESID 53 (Q): CA 58.386 58.386 58.042 0.344 RESID 53 (Q): CB 27.352 27.352 28.026 -0.674 RESID 53 (Q): H 8.357 8.357 7.994 0.363 RESID 54 (R): N 120.169 120.169 118.172 1.997 RESID 54 (R): CA 57.131 57.131 56.695 0.436 RESID 54 (R): CB 28.037 28.037 30.384 -2.347 RESID 54 (R): H 7.932 7.932 7.744 0.188 RESID 55 (Q): N 114.184 114.184 116.918 -2.734 RESID 55 (Q): CA 55.016 55.016 55.323 -0.307 RESID 55 (Q): CB 28.691 28.691 30.198 -1.507 RESID 55 (Q): H 7.869 7.869 7.543 0.326 RESID 56 (G): N 109.634 109.634 108.820 0.814 RESID 56 (G): CA 46.004 46.004 45.761 0.243 RESID 56 (G): H 7.935 7.935 7.779 0.156 RESID 57 (V): N 112.345 112.345 120.798 -8.453 RESID 57 (V): CA 57.215 57.215 58.898 -1.683 RESID 57 (V): CB 32.205 32.205 35.341 -3.136 RESID 57 (V): H 7.680 7.680 7.578 0.102 RESID 58 (P): CA 61.840 61.840 63.156 -1.316 RESID 58 (P): CB 31.147 31.147 32.585 -1.438 RESID 59 (M): N 124.540 124.540 122.265 2.275 RESID 59 (M): CA 57.840 57.840 58.580 -0.740 RESID 59 (M): CB 31.677 31.677 32.414 -0.737 RESID 59 (M): H 8.991 8.991 8.650 0.341 RESID 60 (N): N 113.019 113.019 114.405 -1.386 RESID 60 (N): CA 53.605 53.605 55.312 -1.707 RESID 60 (N): CB 36.512 36.512 37.759 -1.247 RESID 60 (N): H 8.412 8.412 8.128 0.284 RESID 61 (S): N 113.126 113.126 115.938 -2.812 RESID 61 (S): CA 59.328 59.328 61.028 -1.700 RESID 61 (S): CB 64.220 64.220 63.497 0.723 RESID 61 (S): H 7.938 7.938 8.220 -0.282 RESID 62 (L): N 120.885 120.885 116.254 4.631 RESID 62 (L): CA 53.251 53.251 53.814 -0.563 RESID 62 (L): CB 45.202 45.202 43.370 1.832 RESID 62 (L): H 7.264 7.264 7.341 -0.077 RESID 63 (R): N 120.159 120.159 118.137 2.022 RESID 63 (R): CA 53.970 53.970 55.680 -1.710 RESID 63 (R): CB 32.045 32.045 32.983 -0.938 RESID 63 (R): H 9.050 9.050 7.853 1.197 RESID 64 (F): N 122.440 122.440 122.881 -0.441 RESID 64 (F): CA 55.866 55.866 55.962 -0.096 RESID 64 (F): CB 39.765 39.765 41.492 -1.727 RESID 64 (F): H 8.880 8.880 8.996 -0.116 RESID 65 (L): N 124.383 124.383 118.546 5.837 RESID 65 (L): CA 53.405 53.405 53.723 -0.318 RESID 65 (L): CB 45.205 45.205 45.800 -0.595 RESID 65 (L): H 9.773 9.773 9.076 0.697 RESID 66 (F): N 119.605 119.605 120.049 -0.444 RESID 66 (F): CA 55.779 55.779 56.724 -0.945 RESID 66 (F): CB 40.857 40.857 43.063 -2.206 RESID 66 (F): H 9.020 9.020 9.002 0.018 RESID 67 (E): N 129.259 129.259 123.040 6.219 RESID 67 (E): CA 56.322 56.322 56.921 -0.599 RESID 67 (E): CB 25.900 25.900 28.038 -2.139 RESID 67 (E): H 9.372 9.372 8.820 0.552 RESID 68 (G): N 106.230 106.230 104.174 2.056 RESID 68 (G): CA 44.815 44.815 45.188 -0.373 RESID 68 (G): H 8.852 8.852 8.587 0.265 RESID 69 (Q): N 120.665 120.665 121.275 -0.610 RESID 69 (Q): CA 53.507 53.507 55.157 -1.650 RESID 69 (Q): CB 29.775 29.775 29.656 0.119 RESID 69 (Q): H 8.012 8.012 7.785 0.227 RESID 70 (R): N 124.728 124.728 122.241 2.487 RESID 70 (R): CA 56.836 56.836 57.666 -0.830 RESID 70 (R): CB 29.377 29.377 30.972 -1.595 RESID 70 (R): H 8.798 8.798 8.552 0.246 RESID 71 (I): N 126.508 126.508 121.413 5.095 RESID 71 (I): CA 61.022 61.022 60.539 0.483 RESID 71 (I): CB 37.926 37.926 39.672 -1.746 RESID 71 (I): H 8.963 8.963 7.917 1.046 RESID 72 (A): N 112.644 112.644 130.553 -17.909 RESID 72 (A): CA 50.184 50.184 52.254 -2.070 RESID 72 (A): CB 17.562 17.562 19.547 -1.985 RESID 72 (A): H 10.898 10.898 9.040 1.858 RESID 73 (D): N 120.048 120.048 119.361 0.687 RESID 73 (D): CA 56.541 56.541 55.969 0.572 RESID 73 (D): CB 39.479 39.479 41.164 -1.685 RESID 73 (D): H 8.703 8.703 8.687 0.016 RESID 74 (N): N 109.993 109.993 113.160 -3.167 RESID 74 (N): CA 51.678 51.678 52.641 -0.963 RESID 74 (N): CB 36.682 36.682 38.860 -2.178 RESID 74 (N): H 7.816 7.816 7.922 -0.106 RESID 75 (H): N 119.905 119.905 120.488 -0.583 RESID 75 (H): CA 56.092 56.092 58.364 -2.272 RESID 75 (H): CB 32.717 32.717 30.730 1.987 RESID 75 (H): H 7.130 7.130 7.333 -0.203 RESID 76 (T): N 108.552 108.552 113.931 -5.379 RESID 76 (T): CA 57.324 57.324 61.559 -4.234 RESID 76 (T): CB 69.679 69.679 70.490 -0.811 RESID 76 (T): H 7.230 7.230 8.609 -1.379 RESID 77 (P): CA 65.272 65.272 65.071 0.201 RESID 77 (P): CB 31.616 31.616 31.574 0.042 RESID 78 (K): N 115.253 115.253 117.379 -2.126 RESID 78 (K): CA 58.496 58.496 58.930 -0.434 RESID 78 (K): CB 31.646 31.646 32.161 -0.515 RESID 78 (K): H 8.021 8.021 8.148 -0.127 RESID 79 (E): N 120.837 120.837 116.578 4.259 RESID 79 (E): CA 58.384 58.384 57.355 1.028 RESID 79 (E): CB 29.247 29.247 30.854 -1.607 RESID 79 (E): H 7.992 7.992 8.678 -0.686 RESID 80 (L): N 115.222 115.222 118.830 -3.608 RESID 80 (L): CA 54.040 54.040 55.263 -1.223 RESID 80 (L): CB 41.395 41.395 42.736 -1.341 RESID 80 (L): H 7.507 7.507 7.644 -0.137 RESID 81 (G): N 108.030 108.030 107.453 0.577 RESID 81 (G): CA 45.929 45.929 45.962 -0.033 RESID 81 (G): H 7.656 7.656 7.865 -0.209 RESID 82 (M): N 117.690 117.690 118.899 -1.209 RESID 82 (M): CA 56.371 56.371 56.218 0.153 RESID 82 (M): CB 33.507 33.507 32.319 1.188 RESID 82 (M): H 7.646 7.646 7.746 -0.100 RESID 83 (E): N 121.031 121.031 125.067 -4.036 RESID 83 (E): CA 53.479 53.479 56.247 -2.768 RESID 83 (E): CB 32.756 32.756 30.937 1.819 RESID 83 (E): H 9.316 9.316 8.404 0.912 RESID 84 (E): N 119.223 119.223 119.119 0.104 RESID 84 (E): CA 57.859 57.859 56.481 1.378 RESID 84 (E): CB 28.902 28.902 30.079 -1.177 RESID 84 (E): H 8.303 8.303 8.337 -0.034 RESID 85 (E): N 118.921 118.921 116.857 2.064 RESID 85 (E): CA 59.035 59.035 57.956 1.079 RESID 85 (E): CB 25.627 25.627 28.940 -3.313 RESID 85 (E): H 9.445 9.445 8.803 0.642 RESID 86 (D): N 120.152 120.152 117.714 2.438 RESID 86 (D): CA 55.429 55.429 56.200 -0.771 RESID 86 (D): CB 41.297 41.297 41.703 -0.406 RESID 86 (D): H 8.170 8.170 8.119 0.051 RESID 87 (V): N 117.258 117.258 118.116 -0.858 RESID 87 (V): CA 61.006 61.006 61.322 -0.315 RESID 87 (V): CB 34.159 34.159 35.218 -1.059 RESID 87 (V): H 8.189 8.189 8.288 -0.099 RESID 88 (I): N 127.588 127.588 123.747 3.841 RESID 88 (I): CA 59.208 59.208 59.786 -0.578 RESID 88 (I): CB 40.002 40.002 41.945 -1.943 RESID 88 (I): H 9.308 9.308 8.256 1.052 RESID 89 (E): N 125.759 125.759 125.532 0.227 RESID 89 (E): CA 54.528 54.528 54.897 -0.369 RESID 89 (E): CB 32.319 32.319 32.879 -0.560 RESID 89 (E): H 8.878 8.878 8.325 0.553 RESID 90 (V): N 119.884 119.884 123.413 -3.529 RESID 90 (V): CA 59.268 59.268 60.558 -1.290 RESID 90 (V): CB 33.075 33.075 33.457 -0.382 RESID 90 (V): H 7.842 7.842 8.243 -0.401 RESID 91 (Y): N 124.563 124.563 124.088 0.475 RESID 91 (Y): CA 55.741 55.741 56.530 -0.789 RESID 91 (Y): CB 41.643 41.643 41.755 -0.112 RESID 91 (Y): H 8.575 8.575 9.005 -0.430 RESID 92 (Q): N 120.648 120.648 123.018 -2.370 RESID 92 (Q): CA 55.721 55.721 56.360 -0.639 RESID 92 (Q): CB 28.356 28.356 29.137 -0.781 RESID 92 (Q): H 8.745 8.745 8.596 0.149 RESID 93 (E): N 124.997 124.997 127.747 -2.750 RESID 93 (E): CA 55.591 55.591 56.595 -1.004 RESID 93 (E): CB 29.456 29.456 30.777 -1.321 RESID 93 (E): H 8.435 8.435 8.778 -0.343 RESID 94 (Q): N 122.830 122.830 123.166 -0.336 RESID 94 (Q): CA 55.362 55.362 55.020 0.342 RESID 94 (Q): CB 28.609 28.609 30.993 -2.384 RESID 94 (Q): H 8.752 8.752 8.185 0.567 RESID 95 (T): N 116.050 116.050 111.769 4.281 RESID 95 (T): CA 61.600 61.600 60.709 0.891 RESID 95 (T): CB 69.218 69.218 70.232 -1.014 RESID 95 (T): H 8.370 8.370 8.162 0.208 RESID 96 (G): N 111.777 111.777 108.748 3.029 RESID 96 (G): CA 44.719 44.719 44.739 -0.019 RESID 96 (G): H 8.471 8.471 8.374 0.097 N HA C CA CB H RESID 22 (I): -2.421 ----- ----- -0.514 0.945 0.573 RESID 23 (K): -0.913 ----- ----- -1.767 -0.028 0.097 RESID 24 (L): -3.562 ----- ----- -1.633 -10.316 0.172 RESID 25 (K): -5.408 ----- ----- -1.487 0.407 0.534 RESID 26 (V): -3.097 ----- ----- 0.539 0.141 1.358 RESID 27 (I): -0.153 ----- ----- -0.635 0.758 0.993 RESID 28 (G): -0.803 ----- ----- -0.716 ----- 0.199 RESID 29 (Q): 2.306 ----- ----- 1.472 -0.361 0.079 RESID 30 (D): 0.141 ----- ----- -0.941 -1.044 0.617 RESID 31 (S): -3.070 ----- ----- 0.684 -1.615 -0.611 RESID 32 (S): -0.357 ----- ----- 0.470 -0.027 0.090 RESID 33 (E): -6.957 ----- ----- 0.830 5.453 0.539 RESID 34 (I): 0.521 ----- ----- ----- ----- 0.659 RESID 35 (H): 0.826 ----- ----- ----- 2.711 0.633 RESID 36 (F): -4.831 ----- ----- ----- ----- 0.491 RESID 37 (K): -4.791 ----- ----- 0.479 -0.445 0.944 RESID 38 (V): -5.247 ----- ----- -1.645 0.598 1.013 RESID 39 (K): -1.805 ----- ----- -0.199 -1.549 -0.129 RESID 40 (M): -0.134 ----- ----- -0.706 -2.181 -0.049 RESID 41 (T): 15.957 ----- ----- -3.253 -1.117 -0.956 RESID 42 (T): 7.435 ----- ----- ----- -0.324 -0.261 RESID 43 (H): 4.841 ----- ----- -0.395 -2.057 0.470 RESID 44 (L): 3.653 ----- ----- 1.393 -1.686 1.047 RESID 45 (K): 2.588 ----- ----- ----- ----- 0.411 RESID 46 (K): -4.591 ----- ----- ----- ----- 0.609 RESID 47 (L): 0.040 ----- ----- -0.537 -0.368 -0.808 RESID 48 (K): -0.724 ----- ----- -0.345 -1.004 0.006 RESID 49 (E): -1.979 ----- ----- ----- -0.513 0.462 RESID 50 (S): -1.049 ----- ----- ----- ----- -0.634 RESID 51 (Y): -2.324 ----- ----- 1.495 -0.908 0.700 RESID 52 (C): 0.304 ----- ----- 1.617 -2.166 0.819 RESID 53 (Q): -0.173 ----- ----- 0.344 -0.674 0.363 RESID 54 (R): 1.997 ----- ----- 0.436 -2.347 0.188 RESID 55 (Q): -2.734 ----- ----- -0.307 -1.507 0.326 RESID 56 (G): 0.814 ----- ----- 0.243 ----- 0.156 RESID 57 (V): -8.453 ----- ----- -1.683 -3.136 0.102 RESID 58 (P): ----- ----- ----- -1.316 -1.438 ----- RESID 59 (M): 2.275 ----- ----- -0.740 -0.737 0.341 RESID 60 (N): -1.386 ----- ----- -1.707 -1.247 0.284 RESID 61 (S): -2.812 ----- ----- -1.700 0.723 -0.282 RESID 62 (L): 4.631 ----- ----- -0.563 1.832 -0.077 RESID 63 (R): 2.022 ----- ----- -1.710 -0.938 1.197 RESID 64 (F): -0.441 ----- ----- -0.096 -1.727 -0.116 RESID 65 (L): 5.837 ----- ----- -0.318 -0.595 0.697 RESID 66 (F): -0.444 ----- ----- -0.945 -2.206 0.018 RESID 67 (E): 6.219 ----- ----- -0.599 -2.139 0.552 RESID 68 (G): 2.056 ----- ----- -0.373 ----- 0.265 RESID 69 (Q): -0.610 ----- ----- -1.650 0.119 0.227 RESID 70 (R): 2.487 ----- ----- -0.830 -1.595 0.246 RESID 71 (I): 5.095 ----- ----- 0.483 -1.746 1.046 RESID 72 (A): -17.909 ----- ----- -2.070 -1.985 1.858 RESID 73 (D): 0.687 ----- ----- 0.572 -1.685 0.016 RESID 74 (N): -3.167 ----- ----- -0.963 -2.178 -0.106 RESID 75 (H): -0.583 ----- ----- -2.272 1.987 -0.203 RESID 76 (T): -5.379 ----- ----- -4.234 -0.811 -1.379 RESID 77 (P): ----- ----- ----- 0.201 0.042 ----- RESID 78 (K): -2.126 ----- ----- -0.434 -0.515 -0.127 RESID 79 (E): 4.259 ----- ----- 1.028 -1.607 -0.686 RESID 80 (L): -3.608 ----- ----- -1.223 -1.341 -0.137 RESID 81 (G): 0.577 ----- ----- -0.033 ----- -0.209 RESID 82 (M): -1.209 ----- ----- 0.153 1.188 -0.100 RESID 83 (E): -4.036 ----- ----- -2.768 1.819 0.912 RESID 84 (E): 0.104 ----- ----- 1.378 -1.177 -0.034 RESID 85 (E): 2.064 ----- ----- 1.079 -3.313 0.642 RESID 86 (D): 2.438 ----- ----- -0.771 -0.406 0.051 RESID 87 (V): -0.858 ----- ----- -0.315 -1.059 -0.099 RESID 88 (I): 3.841 ----- ----- -0.578 -1.943 1.052 RESID 89 (E): 0.227 ----- ----- -0.369 -0.560 0.553 RESID 90 (V): -3.529 ----- ----- -1.290 -0.382 -0.401 RESID 91 (Y): 0.475 ----- ----- -0.789 -0.112 -0.430 RESID 92 (Q): -2.370 ----- ----- -0.639 -0.781 0.149 RESID 93 (E): -2.750 ----- ----- -1.004 -1.321 -0.343 RESID 94 (Q): -0.336 ----- ----- 0.342 -2.384 0.567 RESID 95 (T): 4.281 ----- ----- 0.891 -1.014 0.208 RESID 96 (G): 3.029 ----- ----- -0.019 ----- 0.097 DATA CS_STAT_INFO N RMS: 4.219 ppm Count: 74 Average Difference: 0.365 +/- 4.231 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 68 Average Difference: 0.497 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 2.029 ppm Count: 66 Average Difference: 0.821 +/- 1.870 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 74 Average Difference: -0.239 +/- 0.553 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 120.187 -1.791 RESID 21 (Y): CA 57.147 57.147 57.199 -0.052 RESID 21 (Y): CB 40.823 40.823 40.058 0.765 RESID 21 (Y): H 8.286 8.286 7.907 0.379 RESID 22 (I): N 116.826 116.826 119.563 -2.737 RESID 22 (I): CA 59.199 59.199 59.914 -0.715 RESID 22 (I): CB 41.725 41.725 40.432 1.293 RESID 22 (I): H 9.062 9.062 8.926 0.136 RESID 23 (K): N 125.020 125.020 126.308 -1.288 RESID 23 (K): CA 54.061 54.061 55.643 -1.582 RESID 23 (K): CB 32.594 32.594 32.614 -0.019 RESID 23 (K): H 8.626 8.626 8.536 0.090 RESID 24 (L): N 125.519 125.519 129.403 -3.884 RESID 24 (L): CA 52.143 52.143 53.803 -1.660 RESID 24 (L): CB 33.273 33.273 42.697 -9.425 RESID 24 (L): H 9.235 9.235 8.124 1.111 RESID 25 (K): N 120.608 120.608 125.740 -5.132 RESID 25 (K): CA 54.978 54.978 56.483 -1.504 RESID 25 (K): CB 33.058 33.058 32.454 0.604 RESID 25 (K): H 8.769 8.769 8.145 0.624 RESID 26 (V): N 124.031 124.031 126.804 -2.773 RESID 26 (V): CA 61.238 61.238 61.688 -0.450 RESID 26 (V): CB 31.020 31.020 30.325 0.695 RESID 26 (V): H 9.330 9.330 7.900 1.430 RESID 27 (I): N 128.203 128.203 128.064 0.139 RESID 27 (I): CA 59.748 59.748 60.325 -0.577 RESID 27 (I): CB 39.649 39.649 38.962 0.687 RESID 27 (I): H 8.996 8.996 7.799 1.197 RESID 28 (G): N 113.380 113.380 114.921 -1.541 RESID 28 (G): CA 43.526 43.526 44.764 -1.238 RESID 28 (G): H 8.520 8.520 8.406 0.114 RESID 29 (Q): N 120.798 120.798 119.238 1.560 RESID 29 (Q): CA 57.113 57.113 56.191 0.922 RESID 29 (Q): CB 27.723 27.723 28.451 -0.728 RESID 29 (Q): H 8.683 8.683 8.383 0.300 RESID 30 (D): N 118.553 118.553 118.687 -0.134 RESID 30 (D): CA 52.889 52.889 53.682 -0.793 RESID 30 (D): CB 39.011 39.011 39.714 -0.703 RESID 30 (D): H 8.427 8.427 7.855 0.572 RESID 31 (S): N 111.431 111.431 114.443 -3.012 RESID 31 (S): CA 60.317 60.317 59.629 0.688 RESID 31 (S): CB 61.567 61.567 63.177 -1.610 RESID 31 (S): H 7.998 7.998 8.597 -0.599 RESID 32 (S): N 117.290 117.290 117.557 -0.267 RESID 32 (S): CA 58.422 58.422 58.002 0.420 RESID 32 (S): CB 63.318 63.318 63.410 -0.092 RESID 32 (S): H 7.981 7.981 7.874 0.107 RESID 33 (E): N 121.975 121.975 128.301 -6.326 RESID 33 (E): CA 55.679 55.679 54.638 1.041 RESID 33 (E): CB 37.874 37.874 32.618 5.256 RESID 33 (E): H 8.661 8.661 8.290 0.371 RESID 34 (I): N 124.052 124.052 123.180 0.872 RESID 34 (I): H 8.912 8.912 8.382 0.530 RESID 35 (H): N 126.451 126.451 123.216 3.235 RESID 35 (H): CB 33.257 33.257 30.864 2.393 RESID 35 (H): H 9.311 9.311 8.463 0.848 RESID 36 (F): N 121.806 121.806 124.944 -3.138 RESID 36 (F): H 9.521 9.521 8.580 0.941 RESID 37 (K): N 121.707 121.707 125.629 -3.922 RESID 37 (K): CA 55.715 55.715 55.373 0.342 RESID 37 (K): CB 33.375 33.375 33.852 -0.477 RESID 37 (K): H 9.572 9.572 8.542 1.030 RESID 38 (V): N 120.042 120.042 124.369 -4.327 RESID 38 (V): CA 58.634 58.634 59.802 -1.168 RESID 38 (V): CB 34.833 34.833 34.712 0.121 RESID 38 (V): H 9.127 9.127 8.173 0.954 RESID 39 (K): N 123.275 123.275 121.694 1.581 RESID 39 (K): CA 56.199 56.199 55.523 0.676 RESID 39 (K): CB 31.498 31.498 33.546 -2.048 RESID 39 (K): H 8.112 8.112 8.002 0.110 RESID 40 (M): N 119.217 119.217 116.440 2.777 RESID 40 (M): CA 56.982 56.982 57.277 -0.295 RESID 40 (M): CB 30.542 30.542 33.279 -2.737 RESID 40 (M): H 8.436 8.436 8.638 -0.202 RESID 41 (T): N 126.854 126.854 111.342 15.512 RESID 41 (T): CA 59.606 59.606 61.518 -1.912 RESID 41 (T): CB 68.156 68.156 68.775 -0.619 RESID 41 (T): H 6.958 6.958 7.960 -1.002 RESID 42 (T): N 122.773 122.773 115.227 7.546 RESID 42 (T): CB 69.362 69.362 70.896 -1.534 RESID 42 (T): H 7.452 7.452 7.226 0.226 RESID 43 (H): N 124.643 124.643 121.490 3.153 RESID 43 (H): CA 55.718 55.718 56.618 -0.900 RESID 43 (H): CB 29.072 29.072 30.688 -1.616 RESID 43 (H): H 8.544 8.544 8.613 -0.069 RESID 44 (L): N 124.399 124.399 121.706 2.693 RESID 44 (L): CA 57.612 57.612 56.196 1.416 RESID 44 (L): CB 39.728 39.728 41.639 -1.911 RESID 44 (L): H 9.406 9.406 8.348 1.058 RESID 45 (K): N 122.482 122.482 120.194 2.288 RESID 45 (K): H 8.871 8.871 8.555 0.316 RESID 46 (K): N 114.179 114.179 118.119 -3.940 RESID 46 (K): H 8.202 8.202 7.630 0.572 RESID 47 (L): N 120.590 120.590 121.192 -0.602 RESID 47 (L): CA 57.776 57.776 58.389 -0.613 RESID 47 (L): CB 41.521 41.521 41.933 -0.412 RESID 47 (L): H 6.773 6.773 7.620 -0.847 RESID 48 (K): N 118.663 118.663 119.246 -0.583 RESID 48 (K): CA 59.258 59.258 59.590 -0.332 RESID 48 (K): CB 31.121 31.121 32.125 -1.004 RESID 48 (K): H 7.643 7.643 7.806 -0.163 RESID 49 (E): N 117.638 117.638 119.170 -1.532 RESID 49 (E): CB 29.110 29.110 29.672 -0.562 RESID 49 (E): H 8.573 8.573 7.983 0.590 RESID 50 (S): N 114.362 114.362 116.330 -1.968 RESID 50 (S): H 7.402 7.402 8.130 -0.728 RESID 51 (Y): N 120.627 120.627 122.530 -1.903 RESID 51 (Y): CA 63.014 63.014 61.338 1.676 RESID 51 (Y): CB 37.763 37.763 38.927 -1.164 RESID 51 (Y): H 8.770 8.770 7.926 0.844 RESID 52 (C): N 117.068 117.068 116.001 1.067 RESID 52 (C): CA 64.636 64.636 62.727 1.909 RESID 52 (C): CB 25.452 25.452 28.241 -2.789 RESID 52 (C): H 8.814 8.814 7.926 0.888 RESID 53 (Q): N 119.373 119.373 119.447 -0.074 RESID 53 (Q): CA 58.386 58.386 58.015 0.371 RESID 53 (Q): CB 27.352 27.352 28.037 -0.685 RESID 53 (Q): H 8.357 8.357 7.958 0.399 RESID 54 (R): N 120.169 120.169 118.409 1.760 RESID 54 (R): CA 57.131 57.131 56.471 0.660 RESID 54 (R): CB 28.037 28.037 30.230 -2.193 RESID 54 (R): H 7.932 7.932 7.776 0.156 RESID 55 (Q): N 114.184 114.184 116.780 -2.596 RESID 55 (Q): CA 55.016 55.016 55.034 -0.018 RESID 55 (Q): CB 28.691 28.691 29.659 -0.968 RESID 55 (Q): H 7.869 7.869 7.211 0.658 RESID 56 (G): N 109.634 109.634 108.852 0.782 RESID 56 (G): CA 46.004 46.004 45.794 0.210 RESID 56 (G): H 7.935 7.935 7.771 0.164 RESID 57 (V): N 112.345 112.345 120.809 -8.464 RESID 57 (V): CA 57.215 57.215 58.916 -1.701 RESID 57 (V): CB 32.205 32.205 35.378 -3.173 RESID 57 (V): H 7.680 7.680 7.635 0.045 RESID 58 (P): CA 61.840 61.840 63.155 -1.315 RESID 58 (P): CB 31.147 31.147 32.593 -1.446 RESID 59 (M): N 124.540 124.540 122.325 2.215 RESID 59 (M): CA 57.840 57.840 58.614 -0.774 RESID 59 (M): CB 31.677 31.677 32.414 -0.737 RESID 59 (M): H 8.991 8.991 8.659 0.332 RESID 60 (N): N 113.019 113.019 114.490 -1.471 RESID 60 (N): CA 53.605 53.605 55.324 -1.719 RESID 60 (N): CB 36.512 36.512 37.742 -1.230 RESID 60 (N): H 8.412 8.412 8.151 0.261 RESID 61 (S): N 113.126 113.126 115.964 -2.838 RESID 61 (S): CA 59.328 59.328 61.032 -1.704 RESID 61 (S): CB 64.220 64.220 63.510 0.710 RESID 61 (S): H 7.938 7.938 8.226 -0.288 RESID 62 (L): N 120.885 120.885 116.268 4.617 RESID 62 (L): CA 53.251 53.251 53.826 -0.575 RESID 62 (L): CB 45.202 45.202 43.383 1.819 RESID 62 (L): H 7.264 7.264 7.350 -0.086 RESID 63 (R): N 120.159 120.159 118.145 2.014 RESID 63 (R): CA 53.970 53.970 55.687 -1.717 RESID 63 (R): CB 32.045 32.045 32.989 -0.944 RESID 63 (R): H 9.050 9.050 7.863 1.187 RESID 64 (F): N 122.440 122.440 122.893 -0.453 RESID 64 (F): CA 55.866 55.866 55.970 -0.104 RESID 64 (F): CB 39.765 39.765 41.497 -1.732 RESID 64 (F): H 8.880 8.880 9.001 -0.121 RESID 65 (L): N 124.383 124.383 118.562 5.821 RESID 65 (L): CA 53.405 53.405 53.720 -0.315 RESID 65 (L): CB 45.205 45.205 45.797 -0.592 RESID 65 (L): H 9.773 9.773 9.074 0.699 RESID 66 (F): N 119.605 119.605 120.048 -0.443 RESID 66 (F): CA 55.779 55.779 56.708 -0.929 RESID 66 (F): CB 40.857 40.857 43.055 -2.198 RESID 66 (F): H 9.020 9.020 8.997 0.023 RESID 67 (E): N 129.259 129.259 123.021 6.238 RESID 67 (E): CA 56.322 56.322 56.916 -0.594 RESID 67 (E): CB 25.900 25.900 28.038 -2.138 RESID 67 (E): H 9.372 9.372 8.813 0.559 RESID 68 (G): N 106.230 106.230 104.170 2.060 RESID 68 (G): CA 44.815 44.815 45.181 -0.366 RESID 68 (G): H 8.852 8.852 8.582 0.270 RESID 69 (Q): N 120.665 120.665 121.280 -0.615 RESID 69 (Q): CA 53.507 53.507 55.161 -1.654 RESID 69 (Q): CB 29.775 29.775 29.652 0.123 RESID 69 (Q): H 8.012 8.012 7.784 0.228 RESID 70 (R): N 124.728 124.728 122.238 2.490 RESID 70 (R): CA 56.836 56.836 57.667 -0.831 RESID 70 (R): CB 29.377 29.377 30.974 -1.597 RESID 70 (R): H 8.798 8.798 8.552 0.246 RESID 71 (I): N 126.508 126.508 121.398 5.110 RESID 71 (I): CA 61.022 61.022 60.539 0.482 RESID 71 (I): CB 37.926 37.926 39.675 -1.749 RESID 71 (I): H 8.963 8.963 7.919 1.044 RESID 72 (A): N 112.644 112.644 130.557 -17.913 RESID 72 (A): CA 50.184 50.184 52.263 -2.079 RESID 72 (A): CB 17.562 17.562 19.555 -1.993 RESID 72 (A): H 10.898 10.898 9.044 1.854 RESID 73 (D): N 120.048 120.048 119.406 0.642 RESID 73 (D): CA 56.541 56.541 55.910 0.631 RESID 73 (D): CB 39.479 39.479 41.169 -1.690 RESID 73 (D): H 8.703 8.703 8.693 0.010 RESID 74 (N): N 109.993 109.993 113.098 -3.105 RESID 74 (N): CA 51.678 51.678 52.772 -1.094 RESID 74 (N): CB 36.682 36.682 38.929 -2.247 RESID 74 (N): H 7.816 7.816 7.935 -0.119 RESID 75 (H): N 119.905 119.905 120.450 -0.545 RESID 75 (H): CA 56.092 56.092 58.325 -2.233 RESID 75 (H): CB 32.717 32.717 30.739 1.978 RESID 75 (H): H 7.130 7.130 7.358 -0.228 RESID 76 (T): N 108.552 108.552 113.783 -5.231 RESID 76 (T): CA 57.324 57.324 61.506 -4.182 RESID 76 (T): CB 69.679 69.679 70.281 -0.602 RESID 76 (T): H 7.230 7.230 8.574 -1.344 RESID 77 (P): CA 65.272 65.272 65.052 0.220 RESID 77 (P): CB 31.616 31.616 31.571 0.045 RESID 78 (K): N 115.253 115.253 117.401 -2.148 RESID 78 (K): CA 58.496 58.496 58.895 -0.399 RESID 78 (K): CB 31.646 31.646 32.131 -0.485 RESID 78 (K): H 8.021 8.021 8.160 -0.139 RESID 79 (E): N 120.837 120.837 116.555 4.282 RESID 79 (E): CA 58.384 58.384 57.340 1.044 RESID 79 (E): CB 29.247 29.247 30.841 -1.594 RESID 79 (E): H 7.992 7.992 8.656 -0.664 RESID 80 (L): N 115.222 115.222 118.816 -3.594 RESID 80 (L): CA 54.040 54.040 55.256 -1.216 RESID 80 (L): CB 41.395 41.395 42.728 -1.333 RESID 80 (L): H 7.507 7.507 7.629 -0.122 RESID 81 (G): N 108.030 108.030 107.443 0.587 RESID 81 (G): CA 45.929 45.929 45.954 -0.025 RESID 81 (G): H 7.656 7.656 7.855 -0.199 RESID 82 (M): N 117.690 117.690 118.898 -1.208 RESID 82 (M): CA 56.371 56.371 56.201 0.170 RESID 82 (M): CB 33.507 33.507 32.307 1.200 RESID 82 (M): H 7.646 7.646 7.736 -0.090 RESID 83 (E): N 121.031 121.031 125.087 -4.056 RESID 83 (E): CA 53.479 53.479 56.653 -3.174 RESID 83 (E): CB 32.756 32.756 30.785 1.971 RESID 83 (E): H 9.316 9.316 8.310 1.006 RESID 84 (E): N 119.223 119.223 118.835 0.388 RESID 84 (E): CA 57.859 57.859 56.594 1.264 RESID 84 (E): CB 28.902 28.902 30.120 -1.218 RESID 84 (E): H 8.303 8.303 8.389 -0.086 RESID 85 (E): N 118.921 118.921 117.969 0.952 RESID 85 (E): CA 59.035 59.035 57.877 1.158 RESID 85 (E): CB 25.627 25.627 29.194 -3.567 RESID 85 (E): H 9.445 9.445 8.847 0.598 RESID 86 (D): N 120.152 120.152 117.642 2.510 RESID 86 (D): CA 55.429 55.429 56.185 -0.756 RESID 86 (D): CB 41.297 41.297 41.714 -0.417 RESID 86 (D): H 8.170 8.170 8.098 0.072 RESID 87 (V): N 117.258 117.258 117.965 -0.707 RESID 87 (V): CA 61.006 61.006 61.246 -0.240 RESID 87 (V): CB 34.159 34.159 35.326 -1.167 RESID 87 (V): H 8.189 8.189 8.306 -0.117 RESID 88 (I): N 127.588 127.588 123.802 3.786 RESID 88 (I): CA 59.208 59.208 59.727 -0.519 RESID 88 (I): CB 40.002 40.002 42.059 -2.057 RESID 88 (I): H 9.308 9.308 8.755 0.553 RESID 89 (E): N 125.759 125.759 125.472 0.287 RESID 89 (E): CA 54.528 54.528 54.485 0.043 RESID 89 (E): CB 32.319 32.319 32.773 -0.454 RESID 89 (E): H 8.878 8.878 8.317 0.561 RESID 90 (V): N 119.884 119.884 123.299 -3.415 RESID 90 (V): CA 59.268 59.268 60.429 -1.161 RESID 90 (V): CB 33.075 33.075 33.626 -0.551 RESID 90 (V): H 7.842 7.842 7.663 0.179 RESID 91 (Y): N 124.563 124.563 125.058 -0.495 RESID 91 (Y): CA 55.741 55.741 56.555 -0.814 RESID 91 (Y): CB 41.643 41.643 41.609 0.034 RESID 91 (Y): H 8.575 8.575 9.022 -0.447 RESID 92 (Q): N 120.648 120.648 123.013 -2.365 RESID 92 (Q): CA 55.721 55.721 56.375 -0.654 RESID 92 (Q): CB 28.356 28.356 29.133 -0.777 RESID 92 (Q): H 8.745 8.745 8.602 0.143 RESID 93 (E): N 124.997 124.997 127.779 -2.782 RESID 93 (E): CA 55.591 55.591 56.600 -1.009 RESID 93 (E): CB 29.456 29.456 30.779 -1.323 RESID 93 (E): H 8.435 8.435 8.786 -0.351 RESID 94 (Q): N 122.830 122.830 123.171 -0.341 RESID 94 (Q): CA 55.362 55.362 55.023 0.340 RESID 94 (Q): CB 28.609 28.609 30.996 -2.387 RESID 94 (Q): H 8.752 8.752 8.188 0.564 RESID 95 (T): N 116.050 116.050 111.773 4.277 RESID 95 (T): CA 61.600 61.600 60.712 0.888 RESID 95 (T): CB 69.218 69.218 70.234 -1.016 RESID 95 (T): H 8.370 8.370 8.164 0.206 RESID 96 (G): N 111.777 111.777 108.752 3.025 RESID 96 (G): CA 44.719 44.719 44.740 -0.021 RESID 96 (G): H 8.471 8.471 8.375 0.096 N HA C CA CB H RESID 22 (I): -2.737 ----- ----- -0.715 1.293 0.136 RESID 23 (K): -1.288 ----- ----- -1.582 -0.019 0.090 RESID 24 (L): -3.884 ----- ----- -1.660 -9.425 1.111 RESID 25 (K): -5.132 ----- ----- -1.504 0.604 0.624 RESID 26 (V): -2.773 ----- ----- -0.450 0.695 1.430 RESID 27 (I): 0.139 ----- ----- -0.577 0.687 1.197 RESID 28 (G): -1.541 ----- ----- -1.238 ----- 0.114 RESID 29 (Q): 1.560 ----- ----- 0.922 -0.728 0.300 RESID 30 (D): -0.134 ----- ----- -0.793 -0.703 0.572 RESID 31 (S): -3.012 ----- ----- 0.688 -1.610 -0.599 RESID 32 (S): -0.267 ----- ----- 0.420 -0.092 0.107 RESID 33 (E): -6.326 ----- ----- 1.041 5.256 0.371 RESID 34 (I): 0.872 ----- ----- ----- ----- 0.530 RESID 35 (H): 3.235 ----- ----- ----- 2.393 0.848 RESID 36 (F): -3.138 ----- ----- ----- ----- 0.941 RESID 37 (K): -3.922 ----- ----- 0.342 -0.477 1.030 RESID 38 (V): -4.327 ----- ----- -1.168 0.121 0.954 RESID 39 (K): 1.581 ----- ----- 0.676 -2.048 0.110 RESID 40 (M): 2.777 ----- ----- -0.295 -2.737 -0.202 RESID 41 (T): 15.512 ----- ----- -1.912 -0.619 -1.002 RESID 42 (T): 7.546 ----- ----- ----- -1.534 0.226 RESID 43 (H): 3.153 ----- ----- -0.900 -1.616 -0.069 RESID 44 (L): 2.693 ----- ----- 1.416 -1.911 1.058 RESID 45 (K): 2.288 ----- ----- ----- ----- 0.316 RESID 46 (K): -3.940 ----- ----- ----- ----- 0.572 RESID 47 (L): -0.602 ----- ----- -0.613 -0.412 -0.847 RESID 48 (K): -0.583 ----- ----- -0.332 -1.004 -0.163 RESID 49 (E): -1.532 ----- ----- ----- -0.562 0.590 RESID 50 (S): -1.968 ----- ----- ----- ----- -0.728 RESID 51 (Y): -1.903 ----- ----- 1.676 -1.164 0.844 RESID 52 (C): 1.067 ----- ----- 1.909 -2.789 0.888 RESID 53 (Q): -0.074 ----- ----- 0.371 -0.685 0.399 RESID 54 (R): 1.760 ----- ----- 0.660 -2.193 0.156 RESID 55 (Q): -2.596 ----- ----- -0.018 -0.968 0.658 RESID 56 (G): 0.782 ----- ----- 0.210 ----- 0.164 RESID 57 (V): -8.464 ----- ----- -1.701 -3.173 0.045 RESID 58 (P): ----- ----- ----- -1.315 -1.446 ----- RESID 59 (M): 2.215 ----- ----- -0.774 -0.737 0.332 RESID 60 (N): -1.471 ----- ----- -1.719 -1.230 0.261 RESID 61 (S): -2.838 ----- ----- -1.704 0.710 -0.288 RESID 62 (L): 4.617 ----- ----- -0.575 1.819 -0.086 RESID 63 (R): 2.014 ----- ----- -1.717 -0.944 1.187 RESID 64 (F): -0.453 ----- ----- -0.104 -1.732 -0.121 RESID 65 (L): 5.821 ----- ----- -0.315 -0.592 0.699 RESID 66 (F): -0.443 ----- ----- -0.929 -2.198 0.023 RESID 67 (E): 6.238 ----- ----- -0.594 -2.138 0.559 RESID 68 (G): 2.060 ----- ----- -0.366 ----- 0.270 RESID 69 (Q): -0.615 ----- ----- -1.654 0.123 0.228 RESID 70 (R): 2.490 ----- ----- -0.831 -1.597 0.246 RESID 71 (I): 5.110 ----- ----- 0.482 -1.749 1.044 RESID 72 (A): -17.913 ----- ----- -2.079 -1.993 1.854 RESID 73 (D): 0.642 ----- ----- 0.631 -1.690 0.010 RESID 74 (N): -3.105 ----- ----- -1.094 -2.247 -0.119 RESID 75 (H): -0.545 ----- ----- -2.233 1.978 -0.228 RESID 76 (T): -5.231 ----- ----- -4.182 -0.602 -1.344 RESID 77 (P): ----- ----- ----- 0.220 0.045 ----- RESID 78 (K): -2.148 ----- ----- -0.399 -0.485 -0.139 RESID 79 (E): 4.282 ----- ----- 1.044 -1.594 -0.664 RESID 80 (L): -3.594 ----- ----- -1.216 -1.333 -0.122 RESID 81 (G): 0.587 ----- ----- -0.025 ----- -0.199 RESID 82 (M): -1.208 ----- ----- 0.170 1.200 -0.090 RESID 83 (E): -4.056 ----- ----- -3.174 1.971 1.006 RESID 84 (E): 0.388 ----- ----- 1.264 -1.218 -0.086 RESID 85 (E): 0.952 ----- ----- 1.158 -3.567 0.598 RESID 86 (D): 2.510 ----- ----- -0.756 -0.417 0.072 RESID 87 (V): -0.707 ----- ----- -0.240 -1.167 -0.117 RESID 88 (I): 3.786 ----- ----- -0.519 -2.057 0.553 RESID 89 (E): 0.287 ----- ----- 0.043 -0.454 0.561 RESID 90 (V): -3.415 ----- ----- -1.161 -0.551 0.179 RESID 91 (Y): -0.495 ----- ----- -0.814 0.034 -0.447 RESID 92 (Q): -2.365 ----- ----- -0.654 -0.777 0.143 RESID 93 (E): -2.782 ----- ----- -1.009 -1.323 -0.351 RESID 94 (Q): -0.341 ----- ----- 0.340 -2.387 0.564 RESID 95 (T): 4.277 ----- ----- 0.888 -1.016 0.206 RESID 96 (G): 3.025 ----- ----- -0.021 ----- 0.096 DATA CS_STAT_INFO N RMS: 4.108 ppm Count: 74 Average Difference: 0.262 +/- 4.127 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 68 Average Difference: 0.457 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.985 ppm Count: 66 Average Difference: 0.849 +/- 1.808 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 74 Average Difference: -0.263 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 119.018 -0.622 RESID 21 (Y): CA 57.147 57.147 56.942 0.205 RESID 21 (Y): CB 40.823 40.823 41.255 -0.432 RESID 21 (Y): H 8.286 8.286 7.697 0.589 RESID 22 (I): N 116.826 116.826 119.276 -2.450 RESID 22 (I): CA 59.199 59.199 59.743 -0.544 RESID 22 (I): CB 41.725 41.725 41.076 0.649 RESID 22 (I): H 9.062 9.062 8.193 0.869 RESID 23 (K): N 125.020 125.020 126.556 -1.536 RESID 23 (K): CA 54.061 54.061 55.806 -1.745 RESID 23 (K): CB 32.594 32.594 32.159 0.435 RESID 23 (K): H 8.626 8.626 8.528 0.098 RESID 24 (L): N 125.519 125.519 127.938 -2.419 RESID 24 (L): CA 52.143 52.143 53.517 -1.373 RESID 24 (L): CB 33.273 33.273 43.118 -9.845 RESID 24 (L): H 9.235 9.235 8.447 0.788 RESID 25 (K): N 120.608 120.608 126.051 -5.443 RESID 25 (K): CA 54.978 54.978 56.584 -1.606 RESID 25 (K): CB 33.058 33.058 32.518 0.540 RESID 25 (K): H 8.769 8.769 8.322 0.447 RESID 26 (V): N 124.031 124.031 126.835 -2.804 RESID 26 (V): CA 61.238 61.238 61.596 -0.358 RESID 26 (V): CB 31.020 31.020 30.519 0.501 RESID 26 (V): H 9.330 9.330 8.034 1.296 RESID 27 (I): N 128.203 128.203 128.571 -0.368 RESID 27 (I): CA 59.748 59.748 60.462 -0.714 RESID 27 (I): CB 39.649 39.649 38.736 0.913 RESID 27 (I): H 8.996 8.996 7.818 1.178 RESID 28 (G): N 113.380 113.380 114.338 -0.958 RESID 28 (G): CA 43.526 43.526 44.220 -0.694 RESID 28 (G): H 8.520 8.520 8.338 0.182 RESID 29 (Q): N 120.798 120.798 118.423 2.375 RESID 29 (Q): CA 57.113 57.113 55.603 1.510 RESID 29 (Q): CB 27.723 27.723 28.028 -0.305 RESID 29 (Q): H 8.683 8.683 8.572 0.111 RESID 30 (D): N 118.553 118.553 118.391 0.162 RESID 30 (D): CA 52.889 52.889 53.805 -0.916 RESID 30 (D): CB 39.011 39.011 40.023 -1.012 RESID 30 (D): H 8.427 8.427 7.792 0.635 RESID 31 (S): N 111.431 111.431 114.467 -3.036 RESID 31 (S): CA 60.317 60.317 59.629 0.688 RESID 31 (S): CB 61.567 61.567 63.181 -1.615 RESID 31 (S): H 7.998 7.998 8.599 -0.601 RESID 32 (S): N 117.290 117.290 117.628 -0.338 RESID 32 (S): CA 58.422 58.422 57.947 0.475 RESID 32 (S): CB 63.318 63.318 63.419 -0.101 RESID 32 (S): H 7.981 7.981 7.872 0.109 RESID 33 (E): N 121.975 121.975 129.080 -7.105 RESID 33 (E): CA 55.679 55.679 54.932 0.747 RESID 33 (E): CB 37.874 37.874 32.293 5.581 RESID 33 (E): H 8.661 8.661 8.198 0.463 RESID 34 (I): N 124.052 124.052 124.034 0.018 RESID 34 (I): H 8.912 8.912 8.294 0.618 RESID 35 (H): N 126.451 126.451 125.431 1.020 RESID 35 (H): CB 33.257 33.257 30.642 2.615 RESID 35 (H): H 9.311 9.311 8.666 0.645 RESID 36 (F): N 121.806 121.806 125.888 -4.082 RESID 36 (F): H 9.521 9.521 8.702 0.819 RESID 37 (K): N 121.707 121.707 125.152 -3.445 RESID 37 (K): CA 55.715 55.715 55.181 0.534 RESID 37 (K): CB 33.375 33.375 34.331 -0.956 RESID 37 (K): H 9.572 9.572 8.527 1.045 RESID 38 (V): N 120.042 120.042 124.750 -4.708 RESID 38 (V): CA 58.634 58.634 60.883 -2.249 RESID 38 (V): CB 34.833 34.833 34.580 0.253 RESID 38 (V): H 9.127 9.127 8.172 0.955 RESID 39 (K): N 123.275 123.275 125.248 -1.973 RESID 39 (K): CA 56.199 56.199 56.498 -0.299 RESID 39 (K): CB 31.498 31.498 33.058 -1.560 RESID 39 (K): H 8.112 8.112 8.620 -0.508 RESID 40 (M): N 119.217 119.217 121.305 -2.088 RESID 40 (M): CA 56.982 56.982 56.531 0.452 RESID 40 (M): CB 30.542 30.542 31.807 -1.265 RESID 40 (M): H 8.436 8.436 8.390 0.046 RESID 41 (T): N 126.854 126.854 109.741 17.113 RESID 41 (T): CA 59.606 59.606 61.422 -1.816 RESID 41 (T): CB 68.156 68.156 69.171 -1.015 RESID 41 (T): H 6.958 6.958 7.884 -0.926 RESID 42 (T): N 122.773 122.773 118.514 4.259 RESID 42 (T): CB 69.362 69.362 71.580 -2.218 RESID 42 (T): H 7.452 7.452 7.296 0.155 RESID 43 (H): N 124.643 124.643 119.387 5.256 RESID 43 (H): CA 55.718 55.718 56.226 -0.508 RESID 43 (H): CB 29.072 29.072 30.838 -1.766 RESID 43 (H): H 8.544 8.544 8.506 0.038 RESID 44 (L): N 124.399 124.399 120.592 3.807 RESID 44 (L): CA 57.612 57.612 56.309 1.303 RESID 44 (L): CB 39.728 39.728 41.605 -1.877 RESID 44 (L): H 9.406 9.406 8.238 1.168 RESID 45 (K): N 122.482 122.482 119.902 2.580 RESID 45 (K): H 8.871 8.871 8.522 0.349 RESID 46 (K): N 114.179 114.179 118.413 -4.234 RESID 46 (K): H 8.202 8.202 7.625 0.577 RESID 47 (L): N 120.590 120.590 121.209 -0.619 RESID 47 (L): CA 57.776 57.776 58.477 -0.701 RESID 47 (L): CB 41.521 41.521 41.937 -0.416 RESID 47 (L): H 6.773 6.773 7.616 -0.843 RESID 48 (K): N 118.663 118.663 119.179 -0.516 RESID 48 (K): CA 59.258 59.258 59.569 -0.311 RESID 48 (K): CB 31.121 31.121 32.117 -0.996 RESID 48 (K): H 7.643 7.643 7.713 -0.070 RESID 49 (E): N 117.638 117.638 119.392 -1.754 RESID 49 (E): CB 29.110 29.110 29.699 -0.589 RESID 49 (E): H 8.573 8.573 7.877 0.696 RESID 50 (S): N 114.362 114.362 116.638 -2.276 RESID 50 (S): H 7.402 7.402 8.305 -0.903 RESID 51 (Y): N 120.627 120.627 122.585 -1.958 RESID 51 (Y): CA 63.014 63.014 61.379 1.635 RESID 51 (Y): CB 37.763 37.763 38.951 -1.188 RESID 51 (Y): H 8.770 8.770 8.014 0.756 RESID 52 (C): N 117.068 117.068 116.238 0.830 RESID 52 (C): CA 64.636 64.636 63.022 1.615 RESID 52 (C): CB 25.452 25.452 28.404 -2.952 RESID 52 (C): H 8.814 8.814 7.908 0.906 RESID 53 (Q): N 119.373 119.373 119.501 -0.128 RESID 53 (Q): CA 58.386 58.386 58.044 0.342 RESID 53 (Q): CB 27.352 27.352 28.043 -0.691 RESID 53 (Q): H 8.357 8.357 8.132 0.225 RESID 54 (R): N 120.169 120.169 118.477 1.692 RESID 54 (R): CA 57.131 57.131 56.376 0.755 RESID 54 (R): CB 28.037 28.037 30.246 -2.209 RESID 54 (R): H 7.932 7.932 7.802 0.130 RESID 55 (Q): N 114.184 114.184 116.849 -2.665 RESID 55 (Q): CA 55.016 55.016 55.163 -0.146 RESID 55 (Q): CB 28.691 28.691 29.694 -1.003 RESID 55 (Q): H 7.869 7.869 7.233 0.636 RESID 56 (G): N 109.634 109.634 108.816 0.818 RESID 56 (G): CA 46.004 46.004 45.773 0.231 RESID 56 (G): H 7.935 7.935 7.782 0.153 RESID 57 (V): N 112.345 112.345 120.802 -8.457 RESID 57 (V): CA 57.215 57.215 58.926 -1.711 RESID 57 (V): CB 32.205 32.205 35.389 -3.184 RESID 57 (V): H 7.680 7.680 7.681 -0.001 RESID 58 (P): CA 61.840 61.840 63.158 -1.318 RESID 58 (P): CB 31.147 31.147 32.592 -1.445 RESID 59 (M): N 124.540 124.540 122.316 2.224 RESID 59 (M): CA 57.840 57.840 58.535 -0.695 RESID 59 (M): CB 31.677 31.677 32.381 -0.704 RESID 59 (M): H 8.991 8.991 8.656 0.335 RESID 60 (N): N 113.019 113.019 114.511 -1.492 RESID 60 (N): CA 53.605 53.605 55.251 -1.646 RESID 60 (N): CB 36.512 36.512 37.794 -1.282 RESID 60 (N): H 8.412 8.412 8.122 0.290 RESID 61 (S): N 113.126 113.126 115.953 -2.827 RESID 61 (S): CA 59.328 59.328 61.031 -1.703 RESID 61 (S): CB 64.220 64.220 63.515 0.705 RESID 61 (S): H 7.938 7.938 8.225 -0.287 RESID 62 (L): N 120.885 120.885 116.261 4.624 RESID 62 (L): CA 53.251 53.251 53.822 -0.571 RESID 62 (L): CB 45.202 45.202 43.374 1.828 RESID 62 (L): H 7.264 7.264 7.349 -0.085 RESID 63 (R): N 120.159 120.159 118.142 2.017 RESID 63 (R): CA 53.970 53.970 55.681 -1.711 RESID 63 (R): CB 32.045 32.045 32.985 -0.940 RESID 63 (R): H 9.050 9.050 7.853 1.197 RESID 64 (F): N 122.440 122.440 122.887 -0.447 RESID 64 (F): CA 55.866 55.866 55.965 -0.099 RESID 64 (F): CB 39.765 39.765 41.495 -1.730 RESID 64 (F): H 8.880 8.880 8.996 -0.116 RESID 65 (L): N 124.383 124.383 118.553 5.830 RESID 65 (L): CA 53.405 53.405 53.720 -0.315 RESID 65 (L): CB 45.205 45.205 45.799 -0.594 RESID 65 (L): H 9.773 9.773 9.072 0.701 RESID 66 (F): N 119.605 119.605 120.043 -0.438 RESID 66 (F): CA 55.779 55.779 56.720 -0.941 RESID 66 (F): CB 40.857 40.857 43.059 -2.202 RESID 66 (F): H 9.020 9.020 8.999 0.021 RESID 67 (E): N 129.259 129.259 123.034 6.225 RESID 67 (E): CA 56.322 56.322 56.919 -0.597 RESID 67 (E): CB 25.900 25.900 28.036 -2.136 RESID 67 (E): H 9.372 9.372 8.817 0.555 RESID 68 (G): N 106.230 106.230 104.173 2.057 RESID 68 (G): CA 44.815 44.815 45.184 -0.369 RESID 68 (G): H 8.852 8.852 8.585 0.267 RESID 69 (Q): N 120.665 120.665 121.281 -0.616 RESID 69 (Q): CA 53.507 53.507 55.157 -1.650 RESID 69 (Q): CB 29.775 29.775 29.655 0.120 RESID 69 (Q): H 8.012 8.012 7.785 0.227 RESID 70 (R): N 124.728 124.728 122.233 2.495 RESID 70 (R): CA 56.836 56.836 57.666 -0.830 RESID 70 (R): CB 29.377 29.377 30.973 -1.596 RESID 70 (R): H 8.798 8.798 8.552 0.246 RESID 71 (I): N 126.508 126.508 121.403 5.105 RESID 71 (I): CA 61.022 61.022 60.541 0.480 RESID 71 (I): CB 37.926 37.926 39.676 -1.750 RESID 71 (I): H 8.963 8.963 7.919 1.044 RESID 72 (A): N 112.644 112.644 130.556 -17.912 RESID 72 (A): CA 50.184 50.184 52.264 -2.079 RESID 72 (A): CB 17.562 17.562 19.550 -1.988 RESID 72 (A): H 10.898 10.898 9.045 1.853 RESID 73 (D): N 120.048 120.048 119.088 0.960 RESID 73 (D): CA 56.541 56.541 56.083 0.459 RESID 73 (D): CB 39.479 39.479 41.171 -1.692 RESID 73 (D): H 8.703 8.703 8.778 -0.075 RESID 74 (N): N 109.993 109.993 114.380 -4.387 RESID 74 (N): CA 51.678 51.678 52.780 -1.102 RESID 74 (N): CB 36.682 36.682 38.757 -2.075 RESID 74 (N): H 7.816 7.816 7.921 -0.105 RESID 75 (H): N 119.905 119.905 120.409 -0.504 RESID 75 (H): CA 56.092 56.092 58.362 -2.270 RESID 75 (H): CB 32.717 32.717 30.752 1.965 RESID 75 (H): H 7.130 7.130 7.386 -0.256 RESID 76 (T): N 108.552 108.552 114.149 -5.597 RESID 76 (T): CA 57.324 57.324 61.697 -4.373 RESID 76 (T): CB 69.679 69.679 70.692 -1.013 RESID 76 (T): H 7.230 7.230 8.597 -1.367 RESID 77 (P): CA 65.272 65.272 65.207 0.065 RESID 77 (P): CB 31.616 31.616 31.677 -0.061 RESID 78 (K): N 115.253 115.253 117.343 -2.090 RESID 78 (K): CA 58.496 58.496 58.843 -0.347 RESID 78 (K): CB 31.646 31.646 32.051 -0.405 RESID 78 (K): H 8.021 8.021 8.220 -0.199 RESID 79 (E): N 120.837 120.837 116.577 4.260 RESID 79 (E): CA 58.384 58.384 57.350 1.034 RESID 79 (E): CB 29.247 29.247 30.853 -1.606 RESID 79 (E): H 7.992 7.992 8.673 -0.681 RESID 80 (L): N 115.222 115.222 118.830 -3.608 RESID 80 (L): CA 54.040 54.040 55.262 -1.222 RESID 80 (L): CB 41.395 41.395 42.734 -1.339 RESID 80 (L): H 7.507 7.507 7.641 -0.134 RESID 81 (G): N 108.030 108.030 107.452 0.578 RESID 81 (G): CA 45.929 45.929 45.957 -0.028 RESID 81 (G): H 7.656 7.656 7.859 -0.203 RESID 82 (M): N 117.690 117.690 118.896 -1.206 RESID 82 (M): CA 56.371 56.371 56.202 0.169 RESID 82 (M): CB 33.507 33.507 32.309 1.198 RESID 82 (M): H 7.646 7.646 7.741 -0.095 RESID 83 (E): N 121.031 121.031 125.086 -4.055 RESID 83 (E): CA 53.479 53.479 56.160 -2.681 RESID 83 (E): CB 32.756 32.756 30.921 1.835 RESID 83 (E): H 9.316 9.316 8.341 0.975 RESID 84 (E): N 119.223 119.223 118.876 0.347 RESID 84 (E): CA 57.859 57.859 56.584 1.275 RESID 84 (E): CB 28.902 28.902 30.104 -1.202 RESID 84 (E): H 8.303 8.303 8.389 -0.086 RESID 85 (E): N 118.921 118.921 118.013 0.908 RESID 85 (E): CA 59.035 59.035 57.785 1.250 RESID 85 (E): CB 25.627 25.627 29.120 -3.493 RESID 85 (E): H 9.445 9.445 8.718 0.727 RESID 86 (D): N 120.152 120.152 117.777 2.375 RESID 86 (D): CA 55.429 55.429 56.172 -0.743 RESID 86 (D): CB 41.297 41.297 41.685 -0.388 RESID 86 (D): H 8.170 8.170 8.107 0.063 RESID 87 (V): N 117.258 117.258 117.871 -0.613 RESID 87 (V): CA 61.006 61.006 61.192 -0.186 RESID 87 (V): CB 34.159 34.159 35.412 -1.253 RESID 87 (V): H 8.189 8.189 8.352 -0.163 RESID 88 (I): N 127.588 127.588 123.793 3.795 RESID 88 (I): CA 59.208 59.208 59.751 -0.543 RESID 88 (I): CB 40.002 40.002 42.065 -2.063 RESID 88 (I): H 9.308 9.308 8.793 0.515 RESID 89 (E): N 125.759 125.759 125.455 0.304 RESID 89 (E): CA 54.528 54.528 54.596 -0.068 RESID 89 (E): CB 32.319 32.319 32.781 -0.462 RESID 89 (E): H 8.878 8.878 8.319 0.559 RESID 90 (V): N 119.884 119.884 123.306 -3.422 RESID 90 (V): CA 59.268 59.268 60.443 -1.175 RESID 90 (V): CB 33.075 33.075 33.538 -0.463 RESID 90 (V): H 7.842 7.842 7.673 0.169 RESID 91 (Y): N 124.563 124.563 124.166 0.397 RESID 91 (Y): CA 55.741 55.741 56.524 -0.783 RESID 91 (Y): CB 41.643 41.643 41.799 -0.156 RESID 91 (Y): H 8.575 8.575 9.015 -0.440 RESID 92 (Q): N 120.648 120.648 123.013 -2.365 RESID 92 (Q): CA 55.721 55.721 56.370 -0.649 RESID 92 (Q): CB 28.356 28.356 29.135 -0.779 RESID 92 (Q): H 8.745 8.745 8.598 0.147 RESID 93 (E): N 124.997 124.997 127.760 -2.763 RESID 93 (E): CA 55.591 55.591 56.592 -1.001 RESID 93 (E): CB 29.456 29.456 30.782 -1.326 RESID 93 (E): H 8.435 8.435 8.784 -0.349 RESID 94 (Q): N 122.830 122.830 123.165 -0.335 RESID 94 (Q): CA 55.362 55.362 55.022 0.341 RESID 94 (Q): CB 28.609 28.609 30.994 -2.385 RESID 94 (Q): H 8.752 8.752 8.187 0.565 RESID 95 (T): N 116.050 116.050 111.769 4.281 RESID 95 (T): CA 61.600 61.600 60.711 0.889 RESID 95 (T): CB 69.218 69.218 70.233 -1.015 RESID 95 (T): H 8.370 8.370 8.164 0.206 RESID 96 (G): N 111.777 111.777 108.755 3.022 RESID 96 (G): CA 44.719 44.719 44.740 -0.021 RESID 96 (G): H 8.471 8.471 8.375 0.096 N HA C CA CB H RESID 22 (I): -2.450 ----- ----- -0.544 0.649 0.869 RESID 23 (K): -1.536 ----- ----- -1.745 0.435 0.098 RESID 24 (L): -2.419 ----- ----- -1.373 -9.845 0.788 RESID 25 (K): -5.443 ----- ----- -1.606 0.540 0.447 RESID 26 (V): -2.804 ----- ----- -0.358 0.501 1.296 RESID 27 (I): -0.368 ----- ----- -0.714 0.913 1.178 RESID 28 (G): -0.958 ----- ----- -0.694 ----- 0.182 RESID 29 (Q): 2.375 ----- ----- 1.510 -0.305 0.111 RESID 30 (D): 0.162 ----- ----- -0.916 -1.012 0.635 RESID 31 (S): -3.036 ----- ----- 0.688 -1.615 -0.601 RESID 32 (S): -0.338 ----- ----- 0.475 -0.101 0.109 RESID 33 (E): -7.105 ----- ----- 0.747 5.581 0.463 RESID 34 (I): 0.018 ----- ----- ----- ----- 0.618 RESID 35 (H): 1.020 ----- ----- ----- 2.615 0.645 RESID 36 (F): -4.082 ----- ----- ----- ----- 0.819 RESID 37 (K): -3.445 ----- ----- 0.534 -0.956 1.045 RESID 38 (V): -4.708 ----- ----- -2.249 0.253 0.955 RESID 39 (K): -1.973 ----- ----- -0.299 -1.560 -0.508 RESID 40 (M): -2.088 ----- ----- 0.452 -1.265 0.046 RESID 41 (T): 17.113 ----- ----- -1.816 -1.015 -0.926 RESID 42 (T): 4.259 ----- ----- ----- -2.218 0.155 RESID 43 (H): 5.256 ----- ----- -0.508 -1.766 0.038 RESID 44 (L): 3.807 ----- ----- 1.303 -1.877 1.168 RESID 45 (K): 2.580 ----- ----- ----- ----- 0.349 RESID 46 (K): -4.234 ----- ----- ----- ----- 0.577 RESID 47 (L): -0.619 ----- ----- -0.701 -0.416 -0.843 RESID 48 (K): -0.516 ----- ----- -0.311 -0.996 -0.070 RESID 49 (E): -1.754 ----- ----- ----- -0.589 0.696 RESID 50 (S): -2.276 ----- ----- ----- ----- -0.903 RESID 51 (Y): -1.958 ----- ----- 1.635 -1.188 0.756 RESID 52 (C): 0.830 ----- ----- 1.615 -2.952 0.906 RESID 53 (Q): -0.128 ----- ----- 0.342 -0.691 0.225 RESID 54 (R): 1.692 ----- ----- 0.755 -2.209 0.130 RESID 55 (Q): -2.665 ----- ----- -0.146 -1.003 0.636 RESID 56 (G): 0.818 ----- ----- 0.231 ----- 0.153 RESID 57 (V): -8.457 ----- ----- -1.711 -3.184 -0.001 RESID 58 (P): ----- ----- ----- -1.318 -1.445 ----- RESID 59 (M): 2.224 ----- ----- -0.695 -0.704 0.335 RESID 60 (N): -1.492 ----- ----- -1.646 -1.282 0.290 RESID 61 (S): -2.827 ----- ----- -1.703 0.705 -0.287 RESID 62 (L): 4.624 ----- ----- -0.571 1.828 -0.085 RESID 63 (R): 2.017 ----- ----- -1.711 -0.940 1.197 RESID 64 (F): -0.447 ----- ----- -0.099 -1.730 -0.116 RESID 65 (L): 5.830 ----- ----- -0.315 -0.594 0.701 RESID 66 (F): -0.438 ----- ----- -0.941 -2.202 0.021 RESID 67 (E): 6.225 ----- ----- -0.597 -2.136 0.555 RESID 68 (G): 2.057 ----- ----- -0.369 ----- 0.267 RESID 69 (Q): -0.616 ----- ----- -1.650 0.120 0.227 RESID 70 (R): 2.495 ----- ----- -0.830 -1.596 0.246 RESID 71 (I): 5.105 ----- ----- 0.480 -1.750 1.044 RESID 72 (A): -17.912 ----- ----- -2.079 -1.988 1.853 RESID 73 (D): 0.960 ----- ----- 0.459 -1.692 -0.075 RESID 74 (N): -4.387 ----- ----- -1.102 -2.075 -0.105 RESID 75 (H): -0.504 ----- ----- -2.270 1.965 -0.256 RESID 76 (T): -5.597 ----- ----- -4.373 -1.013 -1.367 RESID 77 (P): ----- ----- ----- 0.065 -0.061 ----- RESID 78 (K): -2.090 ----- ----- -0.347 -0.405 -0.199 RESID 79 (E): 4.260 ----- ----- 1.034 -1.606 -0.681 RESID 80 (L): -3.608 ----- ----- -1.222 -1.339 -0.134 RESID 81 (G): 0.578 ----- ----- -0.028 ----- -0.203 RESID 82 (M): -1.206 ----- ----- 0.169 1.198 -0.095 RESID 83 (E): -4.055 ----- ----- -2.681 1.835 0.975 RESID 84 (E): 0.347 ----- ----- 1.275 -1.202 -0.086 RESID 85 (E): 0.908 ----- ----- 1.250 -3.493 0.727 RESID 86 (D): 2.375 ----- ----- -0.743 -0.388 0.063 RESID 87 (V): -0.613 ----- ----- -0.186 -1.253 -0.163 RESID 88 (I): 3.795 ----- ----- -0.543 -2.063 0.515 RESID 89 (E): 0.304 ----- ----- -0.068 -0.462 0.559 RESID 90 (V): -3.422 ----- ----- -1.175 -0.463 0.169 RESID 91 (Y): 0.397 ----- ----- -0.783 -0.156 -0.440 RESID 92 (Q): -2.365 ----- ----- -0.649 -0.779 0.147 RESID 93 (E): -2.763 ----- ----- -1.001 -1.326 -0.349 RESID 94 (Q): -0.335 ----- ----- 0.341 -2.385 0.565 RESID 95 (T): 4.281 ----- ----- 0.889 -1.015 0.206 RESID 96 (G): 3.022 ----- ----- -0.021 ----- 0.096 DATA CS_STAT_INFO N RMS: 4.196 ppm Count: 74 Average Difference: 0.391 +/- 4.207 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 68 Average Difference: 0.455 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 2.017 ppm Count: 66 Average Difference: 0.873 +/- 1.832 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 74 Average Difference: -0.256 +/- 0.575 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 120.636 -2.240 RESID 21 (Y): CA 57.147 57.147 57.602 -0.455 RESID 21 (Y): CB 40.823 40.823 38.780 2.043 RESID 21 (Y): H 8.286 8.286 8.095 0.191 RESID 22 (I): N 116.826 116.826 120.534 -3.708 RESID 22 (I): CA 59.199 59.199 59.792 -0.593 RESID 22 (I): CB 41.725 41.725 40.694 1.031 RESID 22 (I): H 9.062 9.062 8.163 0.899 RESID 23 (K): N 125.020 125.020 126.832 -1.812 RESID 23 (K): CA 54.061 54.061 55.291 -1.230 RESID 23 (K): CB 32.594 32.594 32.268 0.326 RESID 23 (K): H 8.626 8.626 8.518 0.108 RESID 24 (L): N 125.519 125.519 128.191 -2.672 RESID 24 (L): CA 52.143 52.143 53.740 -1.597 RESID 24 (L): CB 33.273 33.273 42.346 -9.073 RESID 24 (L): H 9.235 9.235 8.245 0.990 RESID 25 (K): N 120.608 120.608 126.024 -5.416 RESID 25 (K): CA 54.978 54.978 56.732 -1.754 RESID 25 (K): CB 33.058 33.058 32.290 0.768 RESID 25 (K): H 8.769 8.769 8.142 0.627 RESID 26 (V): N 124.031 124.031 126.712 -2.681 RESID 26 (V): CA 61.238 61.238 61.161 0.077 RESID 26 (V): CB 31.020 31.020 30.846 0.174 RESID 26 (V): H 9.330 9.330 7.885 1.445 RESID 27 (I): N 128.203 128.203 128.713 -0.510 RESID 27 (I): CA 59.748 59.748 60.482 -0.734 RESID 27 (I): CB 39.649 39.649 38.593 1.056 RESID 27 (I): H 8.996 8.996 7.623 1.373 RESID 28 (G): N 113.380 113.380 114.095 -0.715 RESID 28 (G): CA 43.526 43.526 44.173 -0.647 RESID 28 (G): H 8.520 8.520 8.259 0.261 RESID 29 (Q): N 120.798 120.798 118.409 2.389 RESID 29 (Q): CA 57.113 57.113 55.642 1.471 RESID 29 (Q): CB 27.723 27.723 28.064 -0.341 RESID 29 (Q): H 8.683 8.683 8.584 0.099 RESID 30 (D): N 118.553 118.553 118.420 0.133 RESID 30 (D): CA 52.889 52.889 53.817 -0.928 RESID 30 (D): CB 39.011 39.011 40.059 -1.048 RESID 30 (D): H 8.427 8.427 7.800 0.627 RESID 31 (S): N 111.431 111.431 114.499 -3.068 RESID 31 (S): CA 60.317 60.317 59.644 0.673 RESID 31 (S): CB 61.567 61.567 63.181 -1.615 RESID 31 (S): H 7.998 7.998 8.607 -0.609 RESID 32 (S): N 117.290 117.290 117.648 -0.358 RESID 32 (S): CA 58.422 58.422 57.979 0.443 RESID 32 (S): CB 63.318 63.318 63.384 -0.066 RESID 32 (S): H 7.981 7.981 7.859 0.122 RESID 33 (E): N 121.975 121.975 129.683 -7.708 RESID 33 (E): CA 55.679 55.679 55.111 0.568 RESID 33 (E): CB 37.874 37.874 31.781 6.093 RESID 33 (E): H 8.661 8.661 8.234 0.427 RESID 34 (I): N 124.052 124.052 126.364 -2.312 RESID 34 (I): H 8.912 8.912 8.332 0.580 RESID 35 (H): N 126.451 126.451 125.358 1.093 RESID 35 (H): CB 33.257 33.257 31.144 2.113 RESID 35 (H): H 9.311 9.311 8.632 0.679 RESID 36 (F): N 121.806 121.806 123.062 -1.256 RESID 36 (F): H 9.521 9.521 8.388 1.133 RESID 37 (K): N 121.707 121.707 123.044 -1.337 RESID 37 (K): CA 55.715 55.715 55.196 0.519 RESID 37 (K): CB 33.375 33.375 34.406 -1.031 RESID 37 (K): H 9.572 9.572 8.415 1.157 RESID 38 (V): N 120.042 120.042 124.272 -4.230 RESID 38 (V): CA 58.634 58.634 59.832 -1.198 RESID 38 (V): CB 34.833 34.833 35.267 -0.434 RESID 38 (V): H 9.127 9.127 8.184 0.943 RESID 39 (K): N 123.275 123.275 124.804 -1.529 RESID 39 (K): CA 56.199 56.199 55.541 0.659 RESID 39 (K): CB 31.498 31.498 32.827 -1.329 RESID 39 (K): H 8.112 8.112 8.790 -0.678 RESID 40 (M): N 119.217 119.217 121.523 -2.306 RESID 40 (M): CA 56.982 56.982 57.311 -0.329 RESID 40 (M): CB 30.542 30.542 32.450 -1.907 RESID 40 (M): H 8.436 8.436 8.747 -0.311 RESID 41 (T): N 126.854 126.854 113.828 13.026 RESID 41 (T): CA 59.606 59.606 62.824 -3.218 RESID 41 (T): CB 68.156 68.156 69.200 -1.044 RESID 41 (T): H 6.958 6.958 8.043 -1.085 RESID 42 (T): N 122.773 122.773 115.603 7.170 RESID 42 (T): CB 69.362 69.362 69.945 -0.583 RESID 42 (T): H 7.452 7.452 7.504 -0.052 RESID 43 (H): N 124.643 124.643 119.443 5.200 RESID 43 (H): CA 55.718 55.718 56.122 -0.404 RESID 43 (H): CB 29.072 29.072 30.671 -1.599 RESID 43 (H): H 8.544 8.544 8.036 0.508 RESID 44 (L): N 124.399 124.399 121.361 3.038 RESID 44 (L): CA 57.612 57.612 55.782 1.830 RESID 44 (L): CB 39.728 39.728 41.312 -1.584 RESID 44 (L): H 9.406 9.406 8.304 1.102 RESID 45 (K): N 122.482 122.482 120.094 2.388 RESID 45 (K): H 8.871 8.871 8.455 0.416 RESID 46 (K): N 114.179 114.179 118.475 -4.296 RESID 46 (K): H 8.202 8.202 7.545 0.657 RESID 47 (L): N 120.590 120.590 121.784 -1.194 RESID 47 (L): CA 57.776 57.776 58.133 -0.357 RESID 47 (L): CB 41.521 41.521 42.006 -0.485 RESID 47 (L): H 6.773 6.773 7.849 -1.076 RESID 48 (K): N 118.663 118.663 119.126 -0.463 RESID 48 (K): CA 59.258 59.258 59.620 -0.361 RESID 48 (K): CB 31.121 31.121 32.202 -1.081 RESID 48 (K): H 7.643 7.643 7.644 -0.001 RESID 49 (E): N 117.638 117.638 119.341 -1.703 RESID 49 (E): CB 29.110 29.110 29.886 -0.776 RESID 49 (E): H 8.573 8.573 7.922 0.651 RESID 50 (S): N 114.362 114.362 115.851 -1.489 RESID 50 (S): H 7.402 7.402 8.062 -0.660 RESID 51 (Y): N 120.627 120.627 123.787 -3.160 RESID 51 (Y): CA 63.014 63.014 61.044 1.970 RESID 51 (Y): CB 37.763 37.763 38.698 -0.935 RESID 51 (Y): H 8.770 8.770 7.978 0.792 RESID 52 (C): N 117.068 117.068 117.654 -0.586 RESID 52 (C): CA 64.636 64.636 63.483 1.153 RESID 52 (C): CB 25.452 25.452 27.314 -1.862 RESID 52 (C): H 8.814 8.814 7.925 0.889 RESID 53 (Q): N 119.373 119.373 119.616 -0.243 RESID 53 (Q): CA 58.386 58.386 58.144 0.242 RESID 53 (Q): CB 27.352 27.352 27.947 -0.595 RESID 53 (Q): H 8.357 8.357 7.983 0.374 RESID 54 (R): N 120.169 120.169 118.597 1.572 RESID 54 (R): CA 57.131 57.131 57.517 -0.386 RESID 54 (R): CB 28.037 28.037 30.401 -2.364 RESID 54 (R): H 7.932 7.932 7.667 0.265 RESID 55 (Q): N 114.184 114.184 117.168 -2.984 RESID 55 (Q): CA 55.016 55.016 54.902 0.114 RESID 55 (Q): CB 28.691 28.691 29.388 -0.697 RESID 55 (Q): H 7.869 7.869 7.676 0.193 RESID 56 (G): N 109.634 109.634 108.308 1.326 RESID 56 (G): CA 46.004 46.004 45.595 0.409 RESID 56 (G): H 7.935 7.935 7.713 0.222 RESID 57 (V): N 112.345 112.345 120.727 -8.382 RESID 57 (V): CA 57.215 57.215 58.876 -1.661 RESID 57 (V): CB 32.205 32.205 35.344 -3.139 RESID 57 (V): H 7.680 7.680 7.683 -0.003 RESID 58 (P): CA 61.840 61.840 63.159 -1.319 RESID 58 (P): CB 31.147 31.147 32.570 -1.423 RESID 59 (M): N 124.540 124.540 122.316 2.224 RESID 59 (M): CA 57.840 57.840 58.657 -0.817 RESID 59 (M): CB 31.677 31.677 32.423 -0.746 RESID 59 (M): H 8.991 8.991 8.649 0.342 RESID 60 (N): N 113.019 113.019 114.396 -1.377 RESID 60 (N): CA 53.605 53.605 55.373 -1.768 RESID 60 (N): CB 36.512 36.512 37.694 -1.182 RESID 60 (N): H 8.412 8.412 8.161 0.251 RESID 61 (S): N 113.126 113.126 115.939 -2.813 RESID 61 (S): CA 59.328 59.328 61.022 -1.694 RESID 61 (S): CB 64.220 64.220 63.495 0.725 RESID 61 (S): H 7.938 7.938 8.217 -0.279 RESID 62 (L): N 120.885 120.885 116.256 4.629 RESID 62 (L): CA 53.251 53.251 53.821 -0.570 RESID 62 (L): CB 45.202 45.202 43.369 1.833 RESID 62 (L): H 7.264 7.264 7.339 -0.075 RESID 63 (R): N 120.159 120.159 118.159 2.000 RESID 63 (R): CA 53.970 53.970 55.706 -1.736 RESID 63 (R): CB 32.045 32.045 32.995 -0.951 RESID 63 (R): H 9.050 9.050 7.877 1.173 RESID 64 (F): N 122.440 122.440 122.930 -0.490 RESID 64 (F): CA 55.866 55.866 56.009 -0.143 RESID 64 (F): CB 39.765 39.765 41.559 -1.794 RESID 64 (F): H 8.880 8.880 9.031 -0.151 RESID 65 (L): N 124.383 124.383 118.575 5.808 RESID 65 (L): CA 53.405 53.405 53.742 -0.337 RESID 65 (L): CB 45.205 45.205 45.813 -0.608 RESID 65 (L): H 9.773 9.773 9.106 0.667 RESID 66 (F): N 119.605 119.605 120.070 -0.465 RESID 66 (F): CA 55.779 55.779 56.724 -0.945 RESID 66 (F): CB 40.857 40.857 43.074 -2.217 RESID 66 (F): H 9.020 9.020 9.011 0.009 RESID 67 (E): N 129.259 129.259 123.037 6.222 RESID 67 (E): CA 56.322 56.322 56.921 -0.599 RESID 67 (E): CB 25.900 25.900 28.037 -2.137 RESID 67 (E): H 9.372 9.372 8.818 0.554 RESID 68 (G): N 106.230 106.230 104.175 2.055 RESID 68 (G): CA 44.815 44.815 45.187 -0.372 RESID 68 (G): H 8.852 8.852 8.588 0.264 RESID 69 (Q): N 120.665 120.665 121.285 -0.620 RESID 69 (Q): CA 53.507 53.507 55.164 -1.657 RESID 69 (Q): CB 29.775 29.775 29.659 0.116 RESID 69 (Q): H 8.012 8.012 7.789 0.223 RESID 70 (R): N 124.728 124.728 122.244 2.484 RESID 70 (R): CA 56.836 56.836 57.678 -0.842 RESID 70 (R): CB 29.377 29.377 30.981 -1.604 RESID 70 (R): H 8.798 8.798 8.558 0.240 RESID 71 (I): N 126.508 126.508 121.418 5.090 RESID 71 (I): CA 61.022 61.022 60.557 0.465 RESID 71 (I): CB 37.926 37.926 39.702 -1.776 RESID 71 (I): H 8.963 8.963 7.935 1.028 RESID 72 (A): N 112.644 112.644 130.562 -17.918 RESID 72 (A): CA 50.184 50.184 52.263 -2.079 RESID 72 (A): CB 17.562 17.562 19.545 -1.983 RESID 72 (A): H 10.898 10.898 9.052 1.846 RESID 73 (D): N 120.048 120.048 119.363 0.685 RESID 73 (D): CA 56.541 56.541 55.912 0.629 RESID 73 (D): CB 39.479 39.479 41.159 -1.680 RESID 73 (D): H 8.703 8.703 8.688 0.015 RESID 74 (N): N 109.993 109.993 112.864 -2.871 RESID 74 (N): CA 51.678 51.678 52.651 -0.973 RESID 74 (N): CB 36.682 36.682 38.776 -2.094 RESID 74 (N): H 7.816 7.816 7.917 -0.101 RESID 75 (H): N 119.905 119.905 120.522 -0.617 RESID 75 (H): CA 56.092 56.092 58.372 -2.280 RESID 75 (H): CB 32.717 32.717 30.741 1.976 RESID 75 (H): H 7.130 7.130 7.315 -0.185 RESID 76 (T): N 108.552 108.552 113.848 -5.296 RESID 76 (T): CA 57.324 57.324 61.593 -4.269 RESID 76 (T): CB 69.679 69.679 70.555 -0.876 RESID 76 (T): H 7.230 7.230 8.606 -1.376 RESID 77 (P): CA 65.272 65.272 65.234 0.038 RESID 77 (P): CB 31.616 31.616 31.702 -0.086 RESID 78 (K): N 115.253 115.253 116.841 -1.588 RESID 78 (K): CA 58.496 58.496 58.867 -0.372 RESID 78 (K): CB 31.646 31.646 31.840 -0.194 RESID 78 (K): H 8.021 8.021 8.312 -0.291 RESID 79 (E): N 120.837 120.837 116.581 4.256 RESID 79 (E): CA 58.384 58.384 57.359 1.025 RESID 79 (E): CB 29.247 29.247 30.865 -1.618 RESID 79 (E): H 7.992 7.992 8.693 -0.701 RESID 80 (L): N 115.222 115.222 118.838 -3.616 RESID 80 (L): CA 54.040 54.040 55.272 -1.232 RESID 80 (L): CB 41.395 41.395 42.746 -1.351 RESID 80 (L): H 7.507 7.507 7.656 -0.149 RESID 81 (G): N 108.030 108.030 107.452 0.578 RESID 81 (G): CA 45.929 45.929 45.966 -0.037 RESID 81 (G): H 7.656 7.656 7.871 -0.215 RESID 82 (M): N 117.690 117.690 118.898 -1.208 RESID 82 (M): CA 56.371 56.371 56.225 0.145 RESID 82 (M): CB 33.507 33.507 32.324 1.183 RESID 82 (M): H 7.646 7.646 7.753 -0.107 RESID 83 (E): N 121.031 121.031 125.051 -4.020 RESID 83 (E): CA 53.479 53.479 56.703 -3.224 RESID 83 (E): CB 32.756 32.756 30.854 1.902 RESID 83 (E): H 9.316 9.316 8.228 1.088 RESID 84 (E): N 119.223 119.223 118.729 0.494 RESID 84 (E): CA 57.859 57.859 56.607 1.252 RESID 84 (E): CB 28.902 28.902 30.095 -1.193 RESID 84 (E): H 8.303 8.303 8.378 -0.075 RESID 85 (E): N 118.921 118.921 117.613 1.308 RESID 85 (E): CA 59.035 59.035 57.854 1.181 RESID 85 (E): CB 25.627 25.627 29.046 -3.419 RESID 85 (E): H 9.445 9.445 8.810 0.635 RESID 86 (D): N 120.152 120.152 117.762 2.390 RESID 86 (D): CA 55.429 55.429 56.168 -0.739 RESID 86 (D): CB 41.297 41.297 41.676 -0.379 RESID 86 (D): H 8.170 8.170 8.088 0.082 RESID 87 (V): N 117.258 117.258 117.968 -0.710 RESID 87 (V): CA 61.006 61.006 61.238 -0.232 RESID 87 (V): CB 34.159 34.159 35.243 -1.084 RESID 87 (V): H 8.189 8.189 8.276 -0.087 RESID 88 (I): N 127.588 127.588 123.798 3.790 RESID 88 (I): CA 59.208 59.208 59.763 -0.555 RESID 88 (I): CB 40.002 40.002 42.035 -2.033 RESID 88 (I): H 9.308 9.308 8.470 0.838 RESID 89 (E): N 125.759 125.759 125.241 0.518 RESID 89 (E): CA 54.528 54.528 54.814 -0.286 RESID 89 (E): CB 32.319 32.319 32.771 -0.452 RESID 89 (E): H 8.878 8.878 8.302 0.576 RESID 90 (V): N 119.884 119.884 123.408 -3.524 RESID 90 (V): CA 59.268 59.268 60.551 -1.283 RESID 90 (V): CB 33.075 33.075 33.551 -0.476 RESID 90 (V): H 7.842 7.842 7.970 -0.128 RESID 91 (Y): N 124.563 124.563 124.060 0.503 RESID 91 (Y): CA 55.741 55.741 56.506 -0.765 RESID 91 (Y): CB 41.643 41.643 41.780 -0.137 RESID 91 (Y): H 8.575 8.575 9.012 -0.437 RESID 92 (Q): N 120.648 120.648 123.012 -2.364 RESID 92 (Q): CA 55.721 55.721 56.364 -0.642 RESID 92 (Q): CB 28.356 28.356 29.135 -0.779 RESID 92 (Q): H 8.745 8.745 8.600 0.145 RESID 93 (E): N 124.997 124.997 127.759 -2.762 RESID 93 (E): CA 55.591 55.591 56.601 -1.010 RESID 93 (E): CB 29.456 29.456 30.779 -1.323 RESID 93 (E): H 8.435 8.435 8.782 -0.347 RESID 94 (Q): N 122.830 122.830 123.164 -0.334 RESID 94 (Q): CA 55.362 55.362 55.022 0.340 RESID 94 (Q): CB 28.609 28.609 30.995 -2.386 RESID 94 (Q): H 8.752 8.752 8.188 0.564 RESID 95 (T): N 116.050 116.050 111.774 4.276 RESID 95 (T): CA 61.600 61.600 60.709 0.891 RESID 95 (T): CB 69.218 69.218 70.234 -1.016 RESID 95 (T): H 8.370 8.370 8.164 0.206 RESID 96 (G): N 111.777 111.777 108.747 3.030 RESID 96 (G): CA 44.719 44.719 44.738 -0.019 RESID 96 (G): H 8.471 8.471 8.375 0.096 N HA C CA CB H RESID 22 (I): -3.708 ----- ----- -0.593 1.031 0.899 RESID 23 (K): -1.812 ----- ----- -1.230 0.326 0.108 RESID 24 (L): -2.672 ----- ----- -1.597 -9.073 0.990 RESID 25 (K): -5.416 ----- ----- -1.754 0.768 0.627 RESID 26 (V): -2.681 ----- ----- 0.077 0.174 1.445 RESID 27 (I): -0.510 ----- ----- -0.734 1.056 1.373 RESID 28 (G): -0.715 ----- ----- -0.647 ----- 0.261 RESID 29 (Q): 2.389 ----- ----- 1.471 -0.341 0.099 RESID 30 (D): 0.133 ----- ----- -0.928 -1.048 0.627 RESID 31 (S): -3.068 ----- ----- 0.673 -1.615 -0.609 RESID 32 (S): -0.358 ----- ----- 0.443 -0.066 0.122 RESID 33 (E): -7.708 ----- ----- 0.568 6.093 0.427 RESID 34 (I): -2.312 ----- ----- ----- ----- 0.580 RESID 35 (H): 1.093 ----- ----- ----- 2.113 0.679 RESID 36 (F): -1.256 ----- ----- ----- ----- 1.133 RESID 37 (K): -1.337 ----- ----- 0.519 -1.031 1.157 RESID 38 (V): -4.230 ----- ----- -1.198 -0.434 0.943 RESID 39 (K): -1.529 ----- ----- 0.659 -1.329 -0.678 RESID 40 (M): -2.306 ----- ----- -0.329 -1.907 -0.311 RESID 41 (T): 13.026 ----- ----- -3.218 -1.044 -1.085 RESID 42 (T): 7.170 ----- ----- ----- -0.583 -0.052 RESID 43 (H): 5.200 ----- ----- -0.404 -1.599 0.508 RESID 44 (L): 3.038 ----- ----- 1.830 -1.584 1.102 RESID 45 (K): 2.388 ----- ----- ----- ----- 0.416 RESID 46 (K): -4.296 ----- ----- ----- ----- 0.657 RESID 47 (L): -1.194 ----- ----- -0.357 -0.485 -1.076 RESID 48 (K): -0.463 ----- ----- -0.361 -1.081 -0.001 RESID 49 (E): -1.703 ----- ----- ----- -0.776 0.651 RESID 50 (S): -1.489 ----- ----- ----- ----- -0.660 RESID 51 (Y): -3.160 ----- ----- 1.970 -0.935 0.792 RESID 52 (C): -0.586 ----- ----- 1.153 -1.862 0.889 RESID 53 (Q): -0.243 ----- ----- 0.242 -0.595 0.374 RESID 54 (R): 1.572 ----- ----- -0.386 -2.364 0.265 RESID 55 (Q): -2.984 ----- ----- 0.114 -0.697 0.193 RESID 56 (G): 1.326 ----- ----- 0.409 ----- 0.222 RESID 57 (V): -8.382 ----- ----- -1.661 -3.139 -0.003 RESID 58 (P): ----- ----- ----- -1.319 -1.423 ----- RESID 59 (M): 2.224 ----- ----- -0.817 -0.746 0.342 RESID 60 (N): -1.377 ----- ----- -1.768 -1.182 0.251 RESID 61 (S): -2.813 ----- ----- -1.694 0.725 -0.279 RESID 62 (L): 4.629 ----- ----- -0.570 1.833 -0.075 RESID 63 (R): 2.000 ----- ----- -1.736 -0.951 1.173 RESID 64 (F): -0.490 ----- ----- -0.143 -1.794 -0.151 RESID 65 (L): 5.808 ----- ----- -0.337 -0.608 0.667 RESID 66 (F): -0.465 ----- ----- -0.945 -2.217 0.009 RESID 67 (E): 6.222 ----- ----- -0.599 -2.137 0.554 RESID 68 (G): 2.055 ----- ----- -0.372 ----- 0.264 RESID 69 (Q): -0.620 ----- ----- -1.657 0.116 0.223 RESID 70 (R): 2.484 ----- ----- -0.842 -1.604 0.240 RESID 71 (I): 5.090 ----- ----- 0.465 -1.776 1.028 RESID 72 (A): -17.918 ----- ----- -2.079 -1.983 1.846 RESID 73 (D): 0.685 ----- ----- 0.629 -1.680 0.015 RESID 74 (N): -2.871 ----- ----- -0.973 -2.094 -0.101 RESID 75 (H): -0.617 ----- ----- -2.280 1.976 -0.185 RESID 76 (T): -5.296 ----- ----- -4.269 -0.876 -1.376 RESID 77 (P): ----- ----- ----- 0.038 -0.086 ----- RESID 78 (K): -1.588 ----- ----- -0.372 -0.194 -0.291 RESID 79 (E): 4.256 ----- ----- 1.025 -1.618 -0.701 RESID 80 (L): -3.616 ----- ----- -1.232 -1.351 -0.149 RESID 81 (G): 0.578 ----- ----- -0.037 ----- -0.215 RESID 82 (M): -1.208 ----- ----- 0.145 1.183 -0.107 RESID 83 (E): -4.020 ----- ----- -3.224 1.902 1.088 RESID 84 (E): 0.494 ----- ----- 1.252 -1.193 -0.075 RESID 85 (E): 1.308 ----- ----- 1.181 -3.419 0.635 RESID 86 (D): 2.390 ----- ----- -0.739 -0.379 0.082 RESID 87 (V): -0.710 ----- ----- -0.232 -1.084 -0.087 RESID 88 (I): 3.790 ----- ----- -0.555 -2.033 0.838 RESID 89 (E): 0.518 ----- ----- -0.286 -0.452 0.576 RESID 90 (V): -3.524 ----- ----- -1.283 -0.476 -0.128 RESID 91 (Y): 0.503 ----- ----- -0.765 -0.137 -0.437 RESID 92 (Q): -2.364 ----- ----- -0.642 -0.779 0.145 RESID 93 (E): -2.762 ----- ----- -1.010 -1.323 -0.347 RESID 94 (Q): -0.334 ----- ----- 0.340 -2.386 0.564 RESID 95 (T): 4.276 ----- ----- 0.891 -1.016 0.206 RESID 96 (G): 3.030 ----- ----- -0.019 ----- 0.096 DATA CS_STAT_INFO N RMS: 4.018 ppm Count: 74 Average Difference: 0.423 +/- 4.023 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 68 Average Difference: 0.479 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.952 ppm Count: 66 Average Difference: 0.776 +/- 1.805 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 74 Average Difference: -0.262 +/- 0.608 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 120.118 -1.722 RESID 21 (Y): CA 57.147 57.147 57.030 0.117 RESID 21 (Y): CB 40.823 40.823 40.720 0.103 RESID 21 (Y): H 8.286 8.286 7.955 0.331 RESID 22 (I): N 116.826 116.826 117.961 -1.135 RESID 22 (I): CA 59.199 59.199 59.150 0.049 RESID 22 (I): CB 41.725 41.725 40.956 0.768 RESID 22 (I): H 9.062 9.062 8.562 0.500 RESID 23 (K): N 125.020 125.020 124.885 0.135 RESID 23 (K): CA 54.061 54.061 55.227 -1.166 RESID 23 (K): CB 32.594 32.594 32.631 -0.037 RESID 23 (K): H 8.626 8.626 8.480 0.146 RESID 24 (L): N 125.519 125.519 127.529 -2.010 RESID 24 (L): CA 52.143 52.143 53.601 -1.458 RESID 24 (L): CB 33.273 33.273 43.212 -9.939 RESID 24 (L): H 9.235 9.235 8.533 0.702 RESID 25 (K): N 120.608 120.608 126.229 -5.621 RESID 25 (K): CA 54.978 54.978 56.443 -1.465 RESID 25 (K): CB 33.058 33.058 32.250 0.808 RESID 25 (K): H 8.769 8.769 8.489 0.280 RESID 26 (V): N 124.031 124.031 126.669 -2.638 RESID 26 (V): CA 61.238 61.238 62.304 -1.066 RESID 26 (V): CB 31.020 31.020 30.252 0.768 RESID 26 (V): H 9.330 9.330 8.023 1.307 RESID 27 (I): N 128.203 128.203 128.708 -0.505 RESID 27 (I): CA 59.748 59.748 60.505 -0.757 RESID 27 (I): CB 39.649 39.649 38.665 0.984 RESID 27 (I): H 8.996 8.996 8.459 0.537 RESID 28 (G): N 113.380 113.380 114.282 -0.902 RESID 28 (G): CA 43.526 43.526 44.205 -0.679 RESID 28 (G): H 8.520 8.520 8.345 0.175 RESID 29 (Q): N 120.798 120.798 118.383 2.415 RESID 29 (Q): CA 57.113 57.113 55.556 1.557 RESID 29 (Q): CB 27.723 27.723 28.001 -0.278 RESID 29 (Q): H 8.683 8.683 8.585 0.098 RESID 30 (D): N 118.553 118.553 118.401 0.152 RESID 30 (D): CA 52.889 52.889 53.795 -0.906 RESID 30 (D): CB 39.011 39.011 40.024 -1.013 RESID 30 (D): H 8.427 8.427 7.788 0.639 RESID 31 (S): N 111.431 111.431 114.459 -3.028 RESID 31 (S): CA 60.317 60.317 59.638 0.679 RESID 31 (S): CB 61.567 61.567 63.181 -1.614 RESID 31 (S): H 7.998 7.998 8.600 -0.602 RESID 32 (S): N 117.290 117.290 117.583 -0.293 RESID 32 (S): CA 58.422 58.422 57.958 0.464 RESID 32 (S): CB 63.318 63.318 63.485 -0.167 RESID 32 (S): H 7.981 7.981 7.875 0.106 RESID 33 (E): N 121.975 121.975 128.533 -6.558 RESID 33 (E): CA 55.679 55.679 54.847 0.832 RESID 33 (E): CB 37.874 37.874 32.254 5.620 RESID 33 (E): H 8.661 8.661 8.364 0.297 RESID 34 (I): N 124.052 124.052 123.880 0.172 RESID 34 (I): H 8.912 8.912 8.366 0.546 RESID 35 (H): N 126.451 126.451 123.975 2.476 RESID 35 (H): CB 33.257 33.257 30.894 2.363 RESID 35 (H): H 9.311 9.311 8.499 0.812 RESID 36 (F): N 121.806 121.806 125.305 -3.499 RESID 36 (F): H 9.521 9.521 8.674 0.847 RESID 37 (K): N 121.707 121.707 126.399 -4.692 RESID 37 (K): CA 55.715 55.715 55.244 0.471 RESID 37 (K): CB 33.375 33.375 33.675 -0.300 RESID 37 (K): H 9.572 9.572 8.616 0.956 RESID 38 (V): N 120.042 120.042 124.807 -4.765 RESID 38 (V): CA 58.634 58.634 60.207 -1.573 RESID 38 (V): CB 34.833 34.833 34.245 0.588 RESID 38 (V): H 9.127 9.127 8.006 1.121 RESID 39 (K): N 123.275 123.275 124.561 -1.286 RESID 39 (K): CA 56.199 56.199 55.949 0.250 RESID 39 (K): CB 31.498 31.498 33.223 -1.725 RESID 39 (K): H 8.112 8.112 8.507 -0.395 RESID 40 (M): N 119.217 119.217 121.324 -2.107 RESID 40 (M): CA 56.982 56.982 57.295 -0.314 RESID 40 (M): CB 30.542 30.542 32.250 -1.708 RESID 40 (M): H 8.436 8.436 8.509 -0.073 RESID 41 (T): N 126.854 126.854 109.734 17.120 RESID 41 (T): CA 59.606 59.606 61.273 -1.667 RESID 41 (T): CB 68.156 68.156 69.283 -1.127 RESID 41 (T): H 6.958 6.958 7.873 -0.915 RESID 42 (T): N 122.773 122.773 117.836 4.937 RESID 42 (T): CB 69.362 69.362 71.320 -1.958 RESID 42 (T): H 7.452 7.452 7.290 0.162 RESID 43 (H): N 124.643 124.643 118.953 5.690 RESID 43 (H): CA 55.718 55.718 55.946 -0.228 RESID 43 (H): CB 29.072 29.072 30.794 -1.722 RESID 43 (H): H 8.544 8.544 8.334 0.210 RESID 44 (L): N 124.399 124.399 120.667 3.732 RESID 44 (L): CA 57.612 57.612 56.215 1.397 RESID 44 (L): CB 39.728 39.728 41.361 -1.633 RESID 44 (L): H 9.406 9.406 8.463 0.943 RESID 45 (K): N 122.482 122.482 120.073 2.409 RESID 45 (K): H 8.871 8.871 8.462 0.409 RESID 46 (K): N 114.179 114.179 118.554 -4.375 RESID 46 (K): H 8.202 8.202 7.564 0.638 RESID 47 (L): N 120.590 120.590 121.009 -0.419 RESID 47 (L): CA 57.776 57.776 58.351 -0.575 RESID 47 (L): CB 41.521 41.521 41.937 -0.416 RESID 47 (L): H 6.773 6.773 7.659 -0.886 RESID 48 (K): N 118.663 118.663 119.223 -0.560 RESID 48 (K): CA 59.258 59.258 59.625 -0.367 RESID 48 (K): CB 31.121 31.121 32.147 -1.026 RESID 48 (K): H 7.643 7.643 7.669 -0.026 RESID 49 (E): N 117.638 117.638 119.655 -2.017 RESID 49 (E): CB 29.110 29.110 29.723 -0.613 RESID 49 (E): H 8.573 8.573 7.999 0.574 RESID 50 (S): N 114.362 114.362 116.562 -2.200 RESID 50 (S): H 7.402 7.402 8.178 -0.776 RESID 51 (Y): N 120.627 120.627 122.586 -1.959 RESID 51 (Y): CA 63.014 63.014 61.269 1.745 RESID 51 (Y): CB 37.763 37.763 38.880 -1.117 RESID 51 (Y): H 8.770 8.770 8.054 0.716 RESID 52 (C): N 117.068 117.068 116.161 0.907 RESID 52 (C): CA 64.636 64.636 62.874 1.762 RESID 52 (C): CB 25.452 25.452 28.228 -2.776 RESID 52 (C): H 8.814 8.814 7.932 0.882 RESID 53 (Q): N 119.373 119.373 119.408 -0.035 RESID 53 (Q): CA 58.386 58.386 58.021 0.365 RESID 53 (Q): CB 27.352 27.352 28.047 -0.695 RESID 53 (Q): H 8.357 8.357 8.031 0.326 RESID 54 (R): N 120.169 120.169 118.521 1.648 RESID 54 (R): CA 57.131 57.131 56.256 0.875 RESID 54 (R): CB 28.037 28.037 30.221 -2.184 RESID 54 (R): H 7.932 7.932 7.805 0.127 RESID 55 (Q): N 114.184 114.184 116.893 -2.709 RESID 55 (Q): CA 55.016 55.016 55.125 -0.109 RESID 55 (Q): CB 28.691 28.691 29.669 -0.978 RESID 55 (Q): H 7.869 7.869 7.219 0.650 RESID 56 (G): N 109.634 109.634 108.948 0.686 RESID 56 (G): CA 46.004 46.004 45.775 0.229 RESID 56 (G): H 7.935 7.935 7.784 0.151 RESID 57 (V): N 112.345 112.345 120.762 -8.417 RESID 57 (V): CA 57.215 57.215 58.901 -1.686 RESID 57 (V): CB 32.205 32.205 35.337 -3.132 RESID 57 (V): H 7.680 7.680 7.620 0.060 RESID 58 (P): CA 61.840 61.840 63.164 -1.324 RESID 58 (P): CB 31.147 31.147 32.578 -1.431 RESID 59 (M): N 124.540 124.540 122.243 2.297 RESID 59 (M): CA 57.840 57.840 58.535 -0.695 RESID 59 (M): CB 31.677 31.677 32.409 -0.732 RESID 59 (M): H 8.991 8.991 8.647 0.344 RESID 60 (N): N 113.019 113.019 114.432 -1.413 RESID 60 (N): CA 53.605 53.605 55.265 -1.660 RESID 60 (N): CB 36.512 36.512 37.804 -1.292 RESID 60 (N): H 8.412 8.412 8.108 0.304 RESID 61 (S): N 113.126 113.126 115.937 -2.811 RESID 61 (S): CA 59.328 59.328 61.034 -1.706 RESID 61 (S): CB 64.220 64.220 63.496 0.724 RESID 61 (S): H 7.938 7.938 8.220 -0.282 RESID 62 (L): N 120.885 120.885 116.264 4.621 RESID 62 (L): CA 53.251 53.251 53.825 -0.574 RESID 62 (L): CB 45.202 45.202 43.379 1.823 RESID 62 (L): H 7.264 7.264 7.345 -0.081 RESID 63 (R): N 120.159 120.159 118.145 2.014 RESID 63 (R): CA 53.970 53.970 55.695 -1.725 RESID 63 (R): CB 32.045 32.045 32.984 -0.939 RESID 63 (R): H 9.050 9.050 7.867 1.183 RESID 64 (F): N 122.440 122.440 122.905 -0.465 RESID 64 (F): CA 55.866 55.866 55.978 -0.112 RESID 64 (F): CB 39.765 39.765 41.508 -1.743 RESID 64 (F): H 8.880 8.880 9.006 -0.126 RESID 65 (L): N 124.383 124.383 118.552 5.831 RESID 65 (L): CA 53.405 53.405 53.725 -0.320 RESID 65 (L): CB 45.205 45.205 45.808 -0.603 RESID 65 (L): H 9.773 9.773 9.080 0.693 RESID 66 (F): N 119.605 119.605 120.052 -0.447 RESID 66 (F): CA 55.779 55.779 56.715 -0.937 RESID 66 (F): CB 40.857 40.857 43.061 -2.204 RESID 66 (F): H 9.020 9.020 9.001 0.020 RESID 67 (E): N 129.259 129.259 123.025 6.234 RESID 67 (E): CA 56.322 56.322 56.918 -0.596 RESID 67 (E): CB 25.900 25.900 28.037 -2.137 RESID 67 (E): H 9.372 9.372 8.817 0.555 RESID 68 (G): N 106.230 106.230 104.174 2.056 RESID 68 (G): CA 44.815 44.815 45.185 -0.370 RESID 68 (G): H 8.852 8.852 8.585 0.267 RESID 69 (Q): N 120.665 120.665 121.282 -0.617 RESID 69 (Q): CA 53.507 53.507 55.159 -1.652 RESID 69 (Q): CB 29.775 29.775 29.655 0.119 RESID 69 (Q): H 8.012 8.012 7.785 0.227 RESID 70 (R): N 124.728 124.728 122.237 2.491 RESID 70 (R): CA 56.836 56.836 57.669 -0.833 RESID 70 (R): CB 29.377 29.377 30.974 -1.597 RESID 70 (R): H 8.798 8.798 8.553 0.245 RESID 71 (I): N 126.508 126.508 121.404 5.104 RESID 71 (I): CA 61.022 61.022 60.540 0.482 RESID 71 (I): CB 37.926 37.926 39.682 -1.756 RESID 71 (I): H 8.963 8.963 7.920 1.043 RESID 72 (A): N 112.644 112.644 130.548 -17.904 RESID 72 (A): CA 50.184 50.184 52.253 -2.069 RESID 72 (A): CB 17.562 17.562 19.545 -1.983 RESID 72 (A): H 10.898 10.898 9.041 1.857 RESID 73 (D): N 120.048 120.048 119.385 0.663 RESID 73 (D): CA 56.541 56.541 55.941 0.600 RESID 73 (D): CB 39.479 39.479 41.163 -1.684 RESID 73 (D): H 8.703 8.703 8.683 0.020 RESID 74 (N): N 109.993 109.993 112.859 -2.866 RESID 74 (N): CA 51.678 51.678 52.678 -1.000 RESID 74 (N): CB 36.682 36.682 38.847 -2.166 RESID 74 (N): H 7.816 7.816 7.924 -0.108 RESID 75 (H): N 119.905 119.905 120.427 -0.522 RESID 75 (H): CA 56.092 56.092 58.403 -2.311 RESID 75 (H): CB 32.717 32.717 30.731 1.986 RESID 75 (H): H 7.130 7.130 7.341 -0.211 RESID 76 (T): N 108.552 108.552 114.090 -5.538 RESID 76 (T): CA 57.324 57.324 61.582 -4.258 RESID 76 (T): CB 69.679 69.679 70.616 -0.937 RESID 76 (T): H 7.230 7.230 8.626 -1.396 RESID 77 (P): CA 65.272 65.272 65.219 0.053 RESID 77 (P): CB 31.616 31.616 31.682 -0.066 RESID 78 (K): N 115.253 115.253 117.360 -2.107 RESID 78 (K): CA 58.496 58.496 58.853 -0.357 RESID 78 (K): CB 31.646 31.646 32.065 -0.419 RESID 78 (K): H 8.021 8.021 8.235 -0.214 RESID 79 (E): N 120.837 120.837 116.578 4.259 RESID 79 (E): CA 58.384 58.384 57.352 1.032 RESID 79 (E): CB 29.247 29.247 30.860 -1.613 RESID 79 (E): H 7.992 7.992 8.681 -0.689 RESID 80 (L): N 115.222 115.222 118.836 -3.614 RESID 80 (L): CA 54.040 54.040 55.261 -1.221 RESID 80 (L): CB 41.395 41.395 42.735 -1.340 RESID 80 (L): H 7.507 7.507 7.644 -0.137 RESID 81 (G): N 108.030 108.030 107.457 0.573 RESID 81 (G): CA 45.929 45.929 45.960 -0.031 RESID 81 (G): H 7.656 7.656 7.865 -0.209 RESID 82 (M): N 117.690 117.690 118.902 -1.212 RESID 82 (M): CA 56.371 56.371 56.204 0.167 RESID 82 (M): CB 33.507 33.507 32.305 1.202 RESID 82 (M): H 7.646 7.646 7.743 -0.097 RESID 83 (E): N 121.031 121.031 125.113 -4.082 RESID 83 (E): CA 53.479 53.479 56.651 -3.171 RESID 83 (E): CB 32.756 32.756 30.771 1.985 RESID 83 (E): H 9.316 9.316 8.323 0.993 RESID 84 (E): N 119.223 119.223 118.831 0.392 RESID 84 (E): CA 57.859 57.859 56.542 1.317 RESID 84 (E): CB 28.902 28.902 29.965 -1.063 RESID 84 (E): H 8.303 8.303 8.360 -0.057 RESID 85 (E): N 118.921 118.921 117.788 1.133 RESID 85 (E): CA 59.035 59.035 57.914 1.121 RESID 85 (E): CB 25.627 25.627 29.114 -3.487 RESID 85 (E): H 9.445 9.445 8.560 0.885 RESID 86 (D): N 120.152 120.152 116.950 3.202 RESID 86 (D): CA 55.429 55.429 55.871 -0.442 RESID 86 (D): CB 41.297 41.297 41.819 -0.522 RESID 86 (D): H 8.170 8.170 7.969 0.201 RESID 87 (V): N 117.258 117.258 117.907 -0.649 RESID 87 (V): CA 61.006 61.006 61.187 -0.181 RESID 87 (V): CB 34.159 34.159 35.451 -1.292 RESID 87 (V): H 8.189 8.189 8.366 -0.177 RESID 88 (I): N 127.588 127.588 123.766 3.822 RESID 88 (I): CA 59.208 59.208 59.720 -0.512 RESID 88 (I): CB 40.002 40.002 42.135 -2.133 RESID 88 (I): H 9.308 9.308 8.809 0.499 RESID 89 (E): N 125.759 125.759 125.679 0.080 RESID 89 (E): CA 54.528 54.528 54.423 0.105 RESID 89 (E): CB 32.319 32.319 32.803 -0.484 RESID 89 (E): H 8.878 8.878 8.352 0.525 RESID 90 (V): N 119.884 119.884 123.272 -3.388 RESID 90 (V): CA 59.268 59.268 60.428 -1.160 RESID 90 (V): CB 33.075 33.075 33.636 -0.561 RESID 90 (V): H 7.842 7.842 7.684 0.158 RESID 91 (Y): N 124.563 124.563 124.237 0.326 RESID 91 (Y): CA 55.741 55.741 56.539 -0.798 RESID 91 (Y): CB 41.643 41.643 41.814 -0.171 RESID 91 (Y): H 8.575 8.575 9.040 -0.465 RESID 92 (Q): N 120.648 120.648 123.021 -2.373 RESID 92 (Q): CA 55.721 55.721 56.369 -0.648 RESID 92 (Q): CB 28.356 28.356 29.135 -0.779 RESID 92 (Q): H 8.745 8.745 8.603 0.142 RESID 93 (E): N 124.997 124.997 127.766 -2.769 RESID 93 (E): CA 55.591 55.591 56.596 -1.005 RESID 93 (E): CB 29.456 29.456 30.780 -1.325 RESID 93 (E): H 8.435 8.435 8.784 -0.349 RESID 94 (Q): N 122.830 122.830 123.170 -0.340 RESID 94 (Q): CA 55.362 55.362 55.021 0.341 RESID 94 (Q): CB 28.609 28.609 30.996 -2.387 RESID 94 (Q): H 8.752 8.752 8.188 0.564 RESID 95 (T): N 116.050 116.050 111.771 4.279 RESID 95 (T): CA 61.600 61.600 60.711 0.889 RESID 95 (T): CB 69.218 69.218 70.234 -1.016 RESID 95 (T): H 8.370 8.370 8.164 0.206 RESID 96 (G): N 111.777 111.777 108.751 3.026 RESID 96 (G): CA 44.719 44.719 44.740 -0.021 RESID 96 (G): H 8.471 8.471 8.375 0.096 N HA C CA CB H RESID 22 (I): -1.135 ----- ----- 0.049 0.768 0.500 RESID 23 (K): 0.135 ----- ----- -1.166 -0.037 0.146 RESID 24 (L): -2.010 ----- ----- -1.458 -9.939 0.702 RESID 25 (K): -5.621 ----- ----- -1.465 0.808 0.280 RESID 26 (V): -2.638 ----- ----- -1.066 0.768 1.307 RESID 27 (I): -0.505 ----- ----- -0.757 0.984 0.537 RESID 28 (G): -0.902 ----- ----- -0.679 ----- 0.175 RESID 29 (Q): 2.415 ----- ----- 1.557 -0.278 0.098 RESID 30 (D): 0.152 ----- ----- -0.906 -1.013 0.639 RESID 31 (S): -3.028 ----- ----- 0.679 -1.614 -0.602 RESID 32 (S): -0.293 ----- ----- 0.464 -0.167 0.106 RESID 33 (E): -6.558 ----- ----- 0.832 5.620 0.297 RESID 34 (I): 0.172 ----- ----- ----- ----- 0.546 RESID 35 (H): 2.476 ----- ----- ----- 2.363 0.812 RESID 36 (F): -3.499 ----- ----- ----- ----- 0.847 RESID 37 (K): -4.692 ----- ----- 0.471 -0.300 0.956 RESID 38 (V): -4.765 ----- ----- -1.573 0.588 1.121 RESID 39 (K): -1.286 ----- ----- 0.250 -1.725 -0.395 RESID 40 (M): -2.107 ----- ----- -0.314 -1.708 -0.073 RESID 41 (T): 17.120 ----- ----- -1.667 -1.127 -0.915 RESID 42 (T): 4.937 ----- ----- ----- -1.958 0.162 RESID 43 (H): 5.690 ----- ----- -0.228 -1.722 0.210 RESID 44 (L): 3.732 ----- ----- 1.397 -1.633 0.943 RESID 45 (K): 2.409 ----- ----- ----- ----- 0.409 RESID 46 (K): -4.375 ----- ----- ----- ----- 0.638 RESID 47 (L): -0.419 ----- ----- -0.575 -0.416 -0.886 RESID 48 (K): -0.560 ----- ----- -0.367 -1.026 -0.026 RESID 49 (E): -2.017 ----- ----- ----- -0.613 0.574 RESID 50 (S): -2.200 ----- ----- ----- ----- -0.776 RESID 51 (Y): -1.959 ----- ----- 1.745 -1.117 0.716 RESID 52 (C): 0.907 ----- ----- 1.762 -2.776 0.882 RESID 53 (Q): -0.035 ----- ----- 0.365 -0.695 0.326 RESID 54 (R): 1.648 ----- ----- 0.875 -2.184 0.127 RESID 55 (Q): -2.709 ----- ----- -0.109 -0.978 0.650 RESID 56 (G): 0.686 ----- ----- 0.229 ----- 0.151 RESID 57 (V): -8.417 ----- ----- -1.686 -3.132 0.060 RESID 58 (P): ----- ----- ----- -1.324 -1.431 ----- RESID 59 (M): 2.297 ----- ----- -0.695 -0.732 0.344 RESID 60 (N): -1.413 ----- ----- -1.660 -1.292 0.304 RESID 61 (S): -2.811 ----- ----- -1.706 0.724 -0.282 RESID 62 (L): 4.621 ----- ----- -0.574 1.823 -0.081 RESID 63 (R): 2.014 ----- ----- -1.725 -0.939 1.183 RESID 64 (F): -0.465 ----- ----- -0.112 -1.743 -0.126 RESID 65 (L): 5.831 ----- ----- -0.320 -0.603 0.693 RESID 66 (F): -0.447 ----- ----- -0.937 -2.204 0.020 RESID 67 (E): 6.234 ----- ----- -0.596 -2.137 0.555 RESID 68 (G): 2.056 ----- ----- -0.370 ----- 0.267 RESID 69 (Q): -0.617 ----- ----- -1.652 0.119 0.227 RESID 70 (R): 2.491 ----- ----- -0.833 -1.597 0.245 RESID 71 (I): 5.104 ----- ----- 0.482 -1.756 1.043 RESID 72 (A): -17.904 ----- ----- -2.069 -1.983 1.857 RESID 73 (D): 0.663 ----- ----- 0.600 -1.684 0.020 RESID 74 (N): -2.866 ----- ----- -1.000 -2.166 -0.108 RESID 75 (H): -0.522 ----- ----- -2.311 1.986 -0.211 RESID 76 (T): -5.538 ----- ----- -4.258 -0.937 -1.396 RESID 77 (P): ----- ----- ----- 0.053 -0.066 ----- RESID 78 (K): -2.107 ----- ----- -0.357 -0.419 -0.214 RESID 79 (E): 4.259 ----- ----- 1.032 -1.613 -0.689 RESID 80 (L): -3.614 ----- ----- -1.221 -1.340 -0.137 RESID 81 (G): 0.573 ----- ----- -0.031 ----- -0.209 RESID 82 (M): -1.212 ----- ----- 0.167 1.202 -0.097 RESID 83 (E): -4.082 ----- ----- -3.171 1.985 0.993 RESID 84 (E): 0.392 ----- ----- 1.317 -1.063 -0.057 RESID 85 (E): 1.133 ----- ----- 1.121 -3.487 0.885 RESID 86 (D): 3.202 ----- ----- -0.442 -0.522 0.201 RESID 87 (V): -0.649 ----- ----- -0.181 -1.292 -0.177 RESID 88 (I): 3.822 ----- ----- -0.512 -2.133 0.499 RESID 89 (E): 0.080 ----- ----- 0.105 -0.484 0.525 RESID 90 (V): -3.388 ----- ----- -1.160 -0.561 0.158 RESID 91 (Y): 0.326 ----- ----- -0.798 -0.171 -0.465 RESID 92 (Q): -2.373 ----- ----- -0.648 -0.779 0.142 RESID 93 (E): -2.769 ----- ----- -1.005 -1.325 -0.349 RESID 94 (Q): -0.340 ----- ----- 0.341 -2.387 0.564 RESID 95 (T): 4.279 ----- ----- 0.889 -1.016 0.206 RESID 96 (G): 3.026 ----- ----- -0.021 ----- 0.096 DATA CS_STAT_INFO N RMS: 4.197 ppm Count: 74 Average Difference: 0.293 +/- 4.215 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 68 Average Difference: 0.424 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 2.020 ppm Count: 66 Average Difference: 0.851 +/- 1.846 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 74 Average Difference: -0.243 +/- 0.554 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 119.543 -1.147 RESID 21 (Y): CA 57.147 57.147 57.437 -0.290 RESID 21 (Y): CB 40.823 40.823 39.134 1.689 RESID 21 (Y): H 8.286 8.286 8.525 -0.239 RESID 22 (I): N 116.826 116.826 120.621 -3.795 RESID 22 (I): CA 59.199 59.199 59.901 -0.702 RESID 22 (I): CB 41.725 41.725 40.239 1.486 RESID 22 (I): H 9.062 9.062 7.894 1.168 RESID 23 (K): N 125.020 125.020 125.895 -0.875 RESID 23 (K): CA 54.061 54.061 56.079 -2.018 RESID 23 (K): CB 32.594 32.594 32.178 0.416 RESID 23 (K): H 8.626 8.626 8.484 0.142 RESID 24 (L): N 125.519 125.519 128.109 -2.590 RESID 24 (L): CA 52.143 52.143 53.520 -1.377 RESID 24 (L): CB 33.273 33.273 42.951 -9.678 RESID 24 (L): H 9.235 9.235 8.751 0.484 RESID 25 (K): N 120.608 120.608 125.751 -5.143 RESID 25 (K): CA 54.978 54.978 56.577 -1.599 RESID 25 (K): CB 33.058 33.058 32.349 0.709 RESID 25 (K): H 8.769 8.769 8.150 0.619 RESID 26 (V): N 124.031 124.031 126.759 -2.728 RESID 26 (V): CA 61.238 61.238 62.044 -0.806 RESID 26 (V): CB 31.020 31.020 30.180 0.840 RESID 26 (V): H 9.330 9.330 7.941 1.389 RESID 27 (I): N 128.203 128.203 128.678 -0.475 RESID 27 (I): CA 59.748 59.748 60.441 -0.693 RESID 27 (I): CB 39.649 39.649 38.715 0.934 RESID 27 (I): H 8.996 8.996 8.055 0.941 RESID 28 (G): N 113.380 113.380 114.293 -0.913 RESID 28 (G): CA 43.526 43.526 44.183 -0.657 RESID 28 (G): H 8.520 8.520 8.318 0.203 RESID 29 (Q): N 120.798 120.798 117.957 2.841 RESID 29 (Q): CA 57.113 57.113 56.149 0.964 RESID 29 (Q): CB 27.723 27.723 28.399 -0.676 RESID 29 (Q): H 8.683 8.683 8.626 0.057 RESID 30 (D): N 118.553 118.553 118.624 -0.071 RESID 30 (D): CA 52.889 52.889 53.645 -0.756 RESID 30 (D): CB 39.011 39.011 39.690 -0.679 RESID 30 (D): H 8.427 8.427 7.826 0.601 RESID 31 (S): N 111.431 111.431 114.454 -3.023 RESID 31 (S): CA 60.317 60.317 59.630 0.687 RESID 31 (S): CB 61.567 61.567 63.175 -1.608 RESID 31 (S): H 7.998 7.998 8.585 -0.587 RESID 32 (S): N 117.290 117.290 117.550 -0.260 RESID 32 (S): CA 58.422 58.422 57.947 0.475 RESID 32 (S): CB 63.318 63.318 63.475 -0.157 RESID 32 (S): H 7.981 7.981 7.856 0.125 RESID 33 (E): N 121.975 121.975 128.560 -6.585 RESID 33 (E): CA 55.679 55.679 54.828 0.851 RESID 33 (E): CB 37.874 37.874 32.200 5.674 RESID 33 (E): H 8.661 8.661 8.379 0.282 RESID 34 (I): N 124.052 124.052 123.743 0.309 RESID 34 (I): H 8.912 8.912 8.309 0.603 RESID 35 (H): N 126.451 126.451 123.495 2.956 RESID 35 (H): CB 33.257 33.257 30.761 2.496 RESID 35 (H): H 9.311 9.311 8.604 0.707 RESID 36 (F): N 121.806 121.806 126.095 -4.289 RESID 36 (F): H 9.521 9.521 8.543 0.978 RESID 37 (K): N 121.707 121.707 125.908 -4.201 RESID 37 (K): CA 55.715 55.715 55.378 0.337 RESID 37 (K): CB 33.375 33.375 33.867 -0.492 RESID 37 (K): H 9.572 9.572 8.572 1.000 RESID 38 (V): N 120.042 120.042 125.803 -5.761 RESID 38 (V): CA 58.634 58.634 60.813 -2.179 RESID 38 (V): CB 34.833 34.833 33.846 0.987 RESID 38 (V): H 9.127 9.127 8.027 1.100 RESID 39 (K): N 123.275 123.275 126.309 -3.034 RESID 39 (K): CA 56.199 56.199 56.751 -0.552 RESID 39 (K): CB 31.498 31.498 32.799 -1.301 RESID 39 (K): H 8.112 8.112 8.652 -0.540 RESID 40 (M): N 119.217 119.217 123.514 -4.297 RESID 40 (M): CA 56.982 56.982 57.518 -0.536 RESID 40 (M): CB 30.542 30.542 32.370 -1.828 RESID 40 (M): H 8.436 8.436 8.304 0.132 RESID 41 (T): N 126.854 126.854 111.582 15.272 RESID 41 (T): CA 59.606 59.606 62.447 -2.841 RESID 41 (T): CB 68.156 68.156 69.450 -1.294 RESID 41 (T): H 6.958 6.958 7.980 -1.022 RESID 42 (T): N 122.773 122.773 116.562 6.211 RESID 42 (T): CB 69.362 69.362 71.026 -1.664 RESID 42 (T): H 7.452 7.452 7.270 0.182 RESID 43 (H): N 124.643 124.643 119.232 5.411 RESID 43 (H): CA 55.718 55.718 56.532 -0.814 RESID 43 (H): CB 29.072 29.072 30.586 -1.514 RESID 43 (H): H 8.544 8.544 8.307 0.237 RESID 44 (L): N 124.399 124.399 120.591 3.808 RESID 44 (L): CA 57.612 57.612 55.932 1.680 RESID 44 (L): CB 39.728 39.728 41.265 -1.537 RESID 44 (L): H 9.406 9.406 8.341 1.065 RESID 45 (K): N 122.482 122.482 120.109 2.373 RESID 45 (K): H 8.871 8.871 8.452 0.419 RESID 46 (K): N 114.179 114.179 118.829 -4.650 RESID 46 (K): H 8.202 8.202 7.519 0.683 RESID 47 (L): N 120.590 120.590 120.777 -0.187 RESID 47 (L): CA 57.776 57.776 58.457 -0.681 RESID 47 (L): CB 41.521 41.521 41.911 -0.390 RESID 47 (L): H 6.773 6.773 7.807 -1.034 RESID 48 (K): N 118.663 118.663 119.289 -0.626 RESID 48 (K): CA 59.258 59.258 59.779 -0.521 RESID 48 (K): CB 31.121 31.121 32.209 -1.088 RESID 48 (K): H 7.643 7.643 7.586 0.057 RESID 49 (E): N 117.638 117.638 119.286 -1.648 RESID 49 (E): CB 29.110 29.110 29.729 -0.619 RESID 49 (E): H 8.573 8.573 8.001 0.572 RESID 50 (S): N 114.362 114.362 116.555 -2.193 RESID 50 (S): H 7.402 7.402 8.199 -0.797 RESID 51 (Y): N 120.627 120.627 122.852 -2.225 RESID 51 (Y): CA 63.014 63.014 61.270 1.744 RESID 51 (Y): CB 37.763 37.763 38.865 -1.102 RESID 51 (Y): H 8.770 8.770 8.094 0.676 RESID 52 (C): N 117.068 117.068 116.237 0.831 RESID 52 (C): CA 64.636 64.636 62.754 1.882 RESID 52 (C): CB 25.452 25.452 28.002 -2.550 RESID 52 (C): H 8.814 8.814 7.978 0.836 RESID 53 (Q): N 119.373 119.373 119.502 -0.129 RESID 53 (Q): CA 58.386 58.386 58.296 0.090 RESID 53 (Q): CB 27.352 27.352 28.022 -0.670 RESID 53 (Q): H 8.357 8.357 8.095 0.262 RESID 54 (R): N 120.169 120.169 118.782 1.387 RESID 54 (R): CA 57.131 57.131 56.416 0.715 RESID 54 (R): CB 28.037 28.037 30.444 -2.407 RESID 54 (R): H 7.932 7.932 7.896 0.036 RESID 55 (Q): N 114.184 114.184 117.398 -3.214 RESID 55 (Q): CA 55.016 55.016 55.509 -0.493 RESID 55 (Q): CB 28.691 28.691 30.373 -1.683 RESID 55 (Q): H 7.869 7.869 7.337 0.532 RESID 56 (G): N 109.634 109.634 109.102 0.532 RESID 56 (G): CA 46.004 46.004 45.745 0.259 RESID 56 (G): H 7.935 7.935 7.828 0.107 RESID 57 (V): N 112.345 112.345 120.725 -8.380 RESID 57 (V): CA 57.215 57.215 58.906 -1.691 RESID 57 (V): CB 32.205 32.205 35.306 -3.101 RESID 57 (V): H 7.680 7.680 7.567 0.113 RESID 58 (P): CA 61.840 61.840 63.175 -1.335 RESID 58 (P): CB 31.147 31.147 32.570 -1.423 RESID 59 (M): N 124.540 124.540 122.071 2.469 RESID 59 (M): CA 57.840 57.840 58.274 -0.434 RESID 59 (M): CB 31.677 31.677 32.456 -0.779 RESID 59 (M): H 8.991 8.991 8.642 0.349 RESID 60 (N): N 113.019 113.019 114.415 -1.396 RESID 60 (N): CA 53.605 53.605 54.961 -1.356 RESID 60 (N): CB 36.512 36.512 37.840 -1.327 RESID 60 (N): H 8.412 8.412 8.073 0.339 RESID 61 (S): N 113.126 113.126 115.938 -2.812 RESID 61 (S): CA 59.328 59.328 61.021 -1.693 RESID 61 (S): CB 64.220 64.220 63.515 0.705 RESID 61 (S): H 7.938 7.938 8.219 -0.281 RESID 62 (L): N 120.885 120.885 116.261 4.624 RESID 62 (L): CA 53.251 53.251 53.819 -0.568 RESID 62 (L): CB 45.202 45.202 43.371 1.831 RESID 62 (L): H 7.264 7.264 7.345 -0.081 RESID 63 (R): N 120.159 120.159 118.141 2.018 RESID 63 (R): CA 53.970 53.970 55.682 -1.712 RESID 63 (R): CB 32.045 32.045 32.986 -0.941 RESID 63 (R): H 9.050 9.050 7.855 1.195 RESID 64 (F): N 122.440 122.440 122.881 -0.441 RESID 64 (F): CA 55.866 55.866 55.966 -0.100 RESID 64 (F): CB 39.765 39.765 41.510 -1.745 RESID 64 (F): H 8.880 8.880 8.999 -0.119 RESID 65 (L): N 124.383 124.383 118.554 5.829 RESID 65 (L): CA 53.405 53.405 53.727 -0.322 RESID 65 (L): CB 45.205 45.205 45.802 -0.597 RESID 65 (L): H 9.773 9.773 9.079 0.694 RESID 66 (F): N 119.605 119.605 120.058 -0.453 RESID 66 (F): CA 55.779 55.779 56.722 -0.943 RESID 66 (F): CB 40.857 40.857 43.068 -2.211 RESID 66 (F): H 9.020 9.020 9.004 0.016 RESID 67 (E): N 129.259 129.259 123.029 6.230 RESID 67 (E): CA 56.322 56.322 56.922 -0.601 RESID 67 (E): CB 25.900 25.900 28.038 -2.138 RESID 67 (E): H 9.372 9.372 8.821 0.551 RESID 68 (G): N 106.230 106.230 104.175 2.055 RESID 68 (G): CA 44.815 44.815 45.183 -0.368 RESID 68 (G): H 8.852 8.852 8.586 0.266 RESID 69 (Q): N 120.665 120.665 121.288 -0.623 RESID 69 (Q): CA 53.507 53.507 55.159 -1.652 RESID 69 (Q): CB 29.775 29.775 29.658 0.117 RESID 69 (Q): H 8.012 8.012 7.787 0.225 RESID 70 (R): N 124.728 124.728 122.235 2.493 RESID 70 (R): CA 56.836 56.836 57.671 -0.835 RESID 70 (R): CB 29.377 29.377 30.974 -1.597 RESID 70 (R): H 8.798 8.798 8.553 0.245 RESID 71 (I): N 126.508 126.508 121.408 5.100 RESID 71 (I): CA 61.022 61.022 60.543 0.479 RESID 71 (I): CB 37.926 37.926 39.681 -1.755 RESID 71 (I): H 8.963 8.963 7.921 1.042 RESID 72 (A): N 112.644 112.644 130.554 -17.910 RESID 72 (A): CA 50.184 50.184 52.262 -2.078 RESID 72 (A): CB 17.562 17.562 19.549 -1.987 RESID 72 (A): H 10.898 10.898 9.046 1.852 RESID 73 (D): N 120.048 120.048 119.379 0.669 RESID 73 (D): CA 56.541 56.541 55.909 0.632 RESID 73 (D): CB 39.479 39.479 41.157 -1.678 RESID 73 (D): H 8.703 8.703 8.689 0.014 RESID 74 (N): N 109.993 109.993 112.874 -2.881 RESID 74 (N): CA 51.678 51.678 52.720 -1.042 RESID 74 (N): CB 36.682 36.682 38.835 -2.153 RESID 74 (N): H 7.816 7.816 7.931 -0.115 RESID 75 (H): N 119.905 119.905 120.471 -0.566 RESID 75 (H): CA 56.092 56.092 58.392 -2.300 RESID 75 (H): CB 32.717 32.717 30.739 1.978 RESID 75 (H): H 7.130 7.130 7.344 -0.214 RESID 76 (T): N 108.552 108.552 113.955 -5.403 RESID 76 (T): CA 57.324 57.324 61.573 -4.249 RESID 76 (T): CB 69.679 69.679 70.539 -0.860 RESID 76 (T): H 7.230 7.230 8.611 -1.381 RESID 77 (P): CA 65.272 65.272 65.216 0.056 RESID 77 (P): CB 31.616 31.616 31.683 -0.067 RESID 78 (K): N 115.253 115.253 116.653 -1.400 RESID 78 (K): CA 58.496 58.496 58.875 -0.379 RESID 78 (K): CB 31.646 31.646 31.839 -0.193 RESID 78 (K): H 8.021 8.021 8.303 -0.282 RESID 79 (E): N 120.837 120.837 116.575 4.262 RESID 79 (E): CA 58.384 58.384 57.352 1.032 RESID 79 (E): CB 29.247 29.247 30.858 -1.611 RESID 79 (E): H 7.992 7.992 8.679 -0.687 RESID 80 (L): N 115.222 115.222 118.834 -3.612 RESID 80 (L): CA 54.040 54.040 55.266 -1.226 RESID 80 (L): CB 41.395 41.395 42.741 -1.346 RESID 80 (L): H 7.507 7.507 7.645 -0.138 RESID 81 (G): N 108.030 108.030 107.453 0.577 RESID 81 (G): CA 45.929 45.929 45.963 -0.034 RESID 81 (G): H 7.656 7.656 7.866 -0.210 RESID 82 (M): N 117.690 117.690 118.898 -1.208 RESID 82 (M): CA 56.371 56.371 56.220 0.151 RESID 82 (M): CB 33.507 33.507 32.325 1.181 RESID 82 (M): H 7.646 7.646 7.748 -0.102 RESID 83 (E): N 121.031 121.031 125.024 -3.993 RESID 83 (E): CA 53.479 53.479 56.468 -2.989 RESID 83 (E): CB 32.756 32.756 30.887 1.869 RESID 83 (E): H 9.316 9.316 8.291 1.025 RESID 84 (E): N 119.223 119.223 119.104 0.119 RESID 84 (E): CA 57.859 57.859 56.481 1.377 RESID 84 (E): CB 28.902 28.902 30.083 -1.181 RESID 84 (E): H 8.303 8.303 8.336 -0.033 RESID 85 (E): N 118.921 118.921 116.958 1.963 RESID 85 (E): CA 59.035 59.035 57.972 1.063 RESID 85 (E): CB 25.627 25.627 28.961 -3.334 RESID 85 (E): H 9.445 9.445 8.816 0.629 RESID 86 (D): N 120.152 120.152 117.748 2.404 RESID 86 (D): CA 55.429 55.429 56.194 -0.765 RESID 86 (D): CB 41.297 41.297 41.709 -0.411 RESID 86 (D): H 8.170 8.170 8.126 0.044 RESID 87 (V): N 117.258 117.258 117.988 -0.730 RESID 87 (V): CA 61.006 61.006 61.267 -0.260 RESID 87 (V): CB 34.159 34.159 35.324 -1.165 RESID 87 (V): H 8.189 8.189 8.321 -0.132 RESID 88 (I): N 127.588 127.588 123.756 3.832 RESID 88 (I): CA 59.208 59.208 59.763 -0.555 RESID 88 (I): CB 40.002 40.002 42.097 -2.095 RESID 88 (I): H 9.308 9.308 8.640 0.668 RESID 89 (E): N 125.759 125.759 125.686 0.073 RESID 89 (E): CA 54.528 54.528 54.590 -0.062 RESID 89 (E): CB 32.319 32.319 32.758 -0.439 RESID 89 (E): H 8.878 8.878 8.347 0.531 RESID 90 (V): N 119.884 119.884 123.197 -3.313 RESID 90 (V): CA 59.268 59.268 60.375 -1.107 RESID 90 (V): CB 33.075 33.075 33.642 -0.567 RESID 90 (V): H 7.842 7.842 7.760 0.082 RESID 91 (Y): N 124.563 124.563 124.190 0.373 RESID 91 (Y): CA 55.741 55.741 56.516 -0.775 RESID 91 (Y): CB 41.643 41.643 41.839 -0.196 RESID 91 (Y): H 8.575 8.575 9.019 -0.444 RESID 92 (Q): N 120.648 120.648 122.992 -2.344 RESID 92 (Q): CA 55.721 55.721 56.372 -0.651 RESID 92 (Q): CB 28.356 28.356 29.127 -0.771 RESID 92 (Q): H 8.745 8.745 8.596 0.149 RESID 93 (E): N 124.997 124.997 127.776 -2.779 RESID 93 (E): CA 55.591 55.591 56.589 -0.998 RESID 93 (E): CB 29.456 29.456 30.779 -1.323 RESID 93 (E): H 8.435 8.435 8.783 -0.348 RESID 94 (Q): N 122.830 122.830 123.168 -0.338 RESID 94 (Q): CA 55.362 55.362 55.019 0.343 RESID 94 (Q): CB 28.609 28.609 30.993 -2.384 RESID 94 (Q): H 8.752 8.752 8.186 0.566 RESID 95 (T): N 116.050 116.050 111.772 4.278 RESID 95 (T): CA 61.600 61.600 60.707 0.893 RESID 95 (T): CB 69.218 69.218 70.233 -1.015 RESID 95 (T): H 8.370 8.370 8.163 0.207 RESID 96 (G): N 111.777 111.777 108.744 3.033 RESID 96 (G): CA 44.719 44.719 44.737 -0.018 RESID 96 (G): H 8.471 8.471 8.374 0.097 N HA C CA CB H RESID 22 (I): -3.795 ----- ----- -0.702 1.486 1.168 RESID 23 (K): -0.875 ----- ----- -2.018 0.416 0.142 RESID 24 (L): -2.590 ----- ----- -1.377 -9.678 0.484 RESID 25 (K): -5.143 ----- ----- -1.599 0.709 0.619 RESID 26 (V): -2.728 ----- ----- -0.806 0.840 1.389 RESID 27 (I): -0.475 ----- ----- -0.693 0.934 0.941 RESID 28 (G): -0.913 ----- ----- -0.657 ----- 0.203 RESID 29 (Q): 2.841 ----- ----- 0.964 -0.676 0.057 RESID 30 (D): -0.071 ----- ----- -0.756 -0.679 0.601 RESID 31 (S): -3.023 ----- ----- 0.687 -1.608 -0.587 RESID 32 (S): -0.260 ----- ----- 0.475 -0.157 0.125 RESID 33 (E): -6.585 ----- ----- 0.851 5.674 0.282 RESID 34 (I): 0.309 ----- ----- ----- ----- 0.603 RESID 35 (H): 2.956 ----- ----- ----- 2.496 0.707 RESID 36 (F): -4.289 ----- ----- ----- ----- 0.978 RESID 37 (K): -4.201 ----- ----- 0.337 -0.492 1.000 RESID 38 (V): -5.761 ----- ----- -2.179 0.987 1.100 RESID 39 (K): -3.034 ----- ----- -0.552 -1.301 -0.540 RESID 40 (M): -4.297 ----- ----- -0.536 -1.828 0.132 RESID 41 (T): 15.272 ----- ----- -2.841 -1.294 -1.022 RESID 42 (T): 6.211 ----- ----- ----- -1.664 0.182 RESID 43 (H): 5.411 ----- ----- -0.814 -1.514 0.237 RESID 44 (L): 3.808 ----- ----- 1.680 -1.537 1.065 RESID 45 (K): 2.373 ----- ----- ----- ----- 0.419 RESID 46 (K): -4.650 ----- ----- ----- ----- 0.683 RESID 47 (L): -0.187 ----- ----- -0.681 -0.390 -1.034 RESID 48 (K): -0.626 ----- ----- -0.521 -1.088 0.057 RESID 49 (E): -1.648 ----- ----- ----- -0.619 0.572 RESID 50 (S): -2.193 ----- ----- ----- ----- -0.797 RESID 51 (Y): -2.225 ----- ----- 1.744 -1.102 0.676 RESID 52 (C): 0.831 ----- ----- 1.882 -2.550 0.836 RESID 53 (Q): -0.129 ----- ----- 0.090 -0.670 0.262 RESID 54 (R): 1.387 ----- ----- 0.715 -2.407 0.036 RESID 55 (Q): -3.214 ----- ----- -0.493 -1.683 0.532 RESID 56 (G): 0.532 ----- ----- 0.259 ----- 0.107 RESID 57 (V): -8.380 ----- ----- -1.691 -3.101 0.113 RESID 58 (P): ----- ----- ----- -1.335 -1.423 ----- RESID 59 (M): 2.469 ----- ----- -0.434 -0.779 0.349 RESID 60 (N): -1.396 ----- ----- -1.356 -1.327 0.339 RESID 61 (S): -2.812 ----- ----- -1.693 0.705 -0.281 RESID 62 (L): 4.624 ----- ----- -0.568 1.831 -0.081 RESID 63 (R): 2.018 ----- ----- -1.712 -0.941 1.195 RESID 64 (F): -0.441 ----- ----- -0.100 -1.745 -0.119 RESID 65 (L): 5.829 ----- ----- -0.322 -0.597 0.694 RESID 66 (F): -0.453 ----- ----- -0.943 -2.211 0.016 RESID 67 (E): 6.230 ----- ----- -0.601 -2.138 0.551 RESID 68 (G): 2.055 ----- ----- -0.368 ----- 0.266 RESID 69 (Q): -0.623 ----- ----- -1.652 0.117 0.225 RESID 70 (R): 2.493 ----- ----- -0.835 -1.597 0.245 RESID 71 (I): 5.100 ----- ----- 0.479 -1.755 1.042 RESID 72 (A): -17.910 ----- ----- -2.078 -1.987 1.852 RESID 73 (D): 0.669 ----- ----- 0.632 -1.678 0.014 RESID 74 (N): -2.881 ----- ----- -1.042 -2.153 -0.115 RESID 75 (H): -0.566 ----- ----- -2.300 1.978 -0.214 RESID 76 (T): -5.403 ----- ----- -4.249 -0.860 -1.381 RESID 77 (P): ----- ----- ----- 0.056 -0.067 ----- RESID 78 (K): -1.400 ----- ----- -0.379 -0.193 -0.282 RESID 79 (E): 4.262 ----- ----- 1.032 -1.611 -0.687 RESID 80 (L): -3.612 ----- ----- -1.226 -1.346 -0.138 RESID 81 (G): 0.577 ----- ----- -0.034 ----- -0.210 RESID 82 (M): -1.208 ----- ----- 0.151 1.181 -0.102 RESID 83 (E): -3.993 ----- ----- -2.989 1.869 1.025 RESID 84 (E): 0.119 ----- ----- 1.377 -1.181 -0.033 RESID 85 (E): 1.963 ----- ----- 1.063 -3.334 0.629 RESID 86 (D): 2.404 ----- ----- -0.765 -0.411 0.044 RESID 87 (V): -0.730 ----- ----- -0.260 -1.165 -0.132 RESID 88 (I): 3.832 ----- ----- -0.555 -2.095 0.668 RESID 89 (E): 0.073 ----- ----- -0.062 -0.439 0.531 RESID 90 (V): -3.313 ----- ----- -1.107 -0.567 0.082 RESID 91 (Y): 0.373 ----- ----- -0.775 -0.196 -0.444 RESID 92 (Q): -2.344 ----- ----- -0.651 -0.771 0.149 RESID 93 (E): -2.779 ----- ----- -0.998 -1.323 -0.348 RESID 94 (Q): -0.338 ----- ----- 0.343 -2.384 0.566 RESID 95 (T): 4.278 ----- ----- 0.893 -1.015 0.207 RESID 96 (G): 3.033 ----- ----- -0.018 ----- 0.097 DATA CS_STAT_INFO N RMS: 4.194 ppm Count: 74 Average Difference: 0.410 +/- 4.203 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 68 Average Difference: 0.513 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 2.013 ppm Count: 66 Average Difference: 0.794 +/- 1.864 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 74 Average Difference: -0.247 +/- 0.582 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 21 (Y): N 118.396 118.396 120.302 -1.906 RESID 21 (Y): CA 57.147 57.147 57.193 -0.046 RESID 21 (Y): CB 40.823 40.823 40.161 0.662 RESID 21 (Y): H 8.286 8.286 7.912 0.374 RESID 22 (I): N 116.826 116.826 120.375 -3.549 RESID 22 (I): CA 59.199 59.199 59.637 -0.438 RESID 22 (I): CB 41.725 41.725 40.609 1.116 RESID 22 (I): H 9.062 9.062 9.125 -0.063 RESID 23 (K): N 125.020 125.020 124.811 0.209 RESID 23 (K): CA 54.061 54.061 55.007 -0.946 RESID 23 (K): CB 32.594 32.594 33.277 -0.683 RESID 23 (K): H 8.626 8.626 8.397 0.229 RESID 24 (L): N 125.519 125.519 127.452 -1.933 RESID 24 (L): CA 52.143 52.143 54.282 -2.139 RESID 24 (L): CB 33.273 33.273 42.686 -9.413 RESID 24 (L): H 9.235 9.235 8.105 1.130 RESID 25 (K): N 120.608 120.608 126.022 -5.414 RESID 25 (K): CA 54.978 54.978 56.199 -1.221 RESID 25 (K): CB 33.058 33.058 31.937 1.121 RESID 25 (K): H 8.769 8.769 8.537 0.232 RESID 26 (V): N 124.031 124.031 125.686 -1.655 RESID 26 (V): CA 61.238 61.238 61.855 -0.617 RESID 26 (V): CB 31.020 31.020 30.912 0.108 RESID 26 (V): H 9.330 9.330 7.904 1.426 RESID 27 (I): N 128.203 128.203 129.068 -0.865 RESID 27 (I): CA 59.748 59.748 60.513 -0.765 RESID 27 (I): CB 39.649 39.649 38.575 1.074 RESID 27 (I): H 8.996 8.996 8.076 0.920 RESID 28 (G): N 113.380 113.380 114.084 -0.704 RESID 28 (G): CA 43.526 43.526 44.316 -0.790 RESID 28 (G): H 8.520 8.520 8.402 0.118 RESID 29 (Q): N 120.798 120.798 118.028 2.770 RESID 29 (Q): CA 57.113 57.113 55.912 1.201 RESID 29 (Q): CB 27.723 27.723 28.345 -0.622 RESID 29 (Q): H 8.683 8.683 8.689 -0.006 RESID 30 (D): N 118.553 118.553 118.766 -0.213 RESID 30 (D): CA 52.889 52.889 53.673 -0.784 RESID 30 (D): CB 39.011 39.011 39.769 -0.758 RESID 30 (D): H 8.427 8.427 7.906 0.521 RESID 31 (S): N 111.431 111.431 114.484 -3.053 RESID 31 (S): CA 60.317 60.317 59.634 0.683 RESID 31 (S): CB 61.567 61.567 63.172 -1.605 RESID 31 (S): H 7.998 7.998 8.594 -0.596 RESID 32 (S): N 117.290 117.290 117.709 -0.419 RESID 32 (S): CA 58.422 58.422 58.030 0.392 RESID 32 (S): CB 63.318 63.318 63.333 -0.015 RESID 32 (S): H 7.981 7.981 7.851 0.130 RESID 33 (E): N 121.975 121.975 129.563 -7.588 RESID 33 (E): CA 55.679 55.679 54.907 0.772 RESID 33 (E): CB 37.874 37.874 31.936 5.938 RESID 33 (E): H 8.661 8.661 8.118 0.543 RESID 34 (I): N 124.052 124.052 125.198 -1.146 RESID 34 (I): H 8.912 8.912 8.077 0.835 RESID 35 (H): N 126.451 126.451 122.864 3.587 RESID 35 (H): CB 33.257 33.257 30.177 3.080 RESID 35 (H): H 9.311 9.311 8.129 1.182 RESID 36 (F): N 121.806 121.806 124.828 -3.022 RESID 36 (F): H 9.521 9.521 7.895 1.626 RESID 37 (K): N 121.707 121.707 123.122 -1.415 RESID 37 (K): CA 55.715 55.715 55.678 0.037 RESID 37 (K): CB 33.375 33.375 33.141 0.234 RESID 37 (K): H 9.572 9.572 8.638 0.934 RESID 38 (V): N 120.042 120.042 125.761 -5.719 RESID 38 (V): CA 58.634 58.634 60.122 -1.488 RESID 38 (V): CB 34.833 34.833 34.131 0.702 RESID 38 (V): H 9.127 9.127 8.774 0.353 RESID 39 (K): N 123.275 123.275 126.061 -2.786 RESID 39 (K): CA 56.199 56.199 56.530 -0.331 RESID 39 (K): CB 31.498 31.498 32.841 -1.343 RESID 39 (K): H 8.112 8.112 8.606 -0.494 RESID 40 (M): N 119.217 119.217 122.245 -3.028 RESID 40 (M): CA 56.982 56.982 58.069 -1.087 RESID 40 (M): CB 30.542 30.542 32.774 -2.232 RESID 40 (M): H 8.436 8.436 8.165 0.271 RESID 41 (T): N 126.854 126.854 108.745 18.109 RESID 41 (T): CA 59.606 59.606 60.995 -1.389 RESID 41 (T): CB 68.156 68.156 68.725 -0.569 RESID 41 (T): H 6.958 6.958 7.831 -0.873 RESID 42 (T): N 122.773 122.773 119.167 3.606 RESID 42 (T): CB 69.362 69.362 71.027 -1.665 RESID 42 (T): H 7.452 7.452 7.243 0.209 RESID 43 (H): N 124.643 124.643 121.111 3.532 RESID 43 (H): CA 55.718 55.718 55.749 -0.031 RESID 43 (H): CB 29.072 29.072 30.730 -1.657 RESID 43 (H): H 8.544 8.544 8.278 0.266 RESID 44 (L): N 124.399 124.399 120.717 3.682 RESID 44 (L): CA 57.612 57.612 56.013 1.599 RESID 44 (L): CB 39.728 39.728 41.223 -1.495 RESID 44 (L): H 9.406 9.406 8.591 0.815 RESID 45 (K): N 122.482 122.482 120.322 2.160 RESID 45 (K): H 8.871 8.871 8.365 0.506 RESID 46 (K): N 114.179 114.179 118.608 -4.429 RESID 46 (K): H 8.202 8.202 7.526 0.676 RESID 47 (L): N 120.590 120.590 120.523 0.067 RESID 47 (L): CA 57.776 57.776 58.089 -0.313 RESID 47 (L): CB 41.521 41.521 41.878 -0.357 RESID 47 (L): H 6.773 6.773 7.626 -0.853 RESID 48 (K): N 118.663 118.663 119.343 -0.680 RESID 48 (K): CA 59.258 59.258 59.564 -0.306 RESID 48 (K): CB 31.121 31.121 32.052 -0.931 RESID 48 (K): H 7.643 7.643 7.622 0.021 RESID 49 (E): N 117.638 117.638 119.719 -2.081 RESID 49 (E): CB 29.110 29.110 29.542 -0.432 RESID 49 (E): H 8.573 8.573 8.053 0.520 RESID 50 (S): N 114.362 114.362 115.437 -1.075 RESID 50 (S): H 7.402 7.402 7.841 -0.439 RESID 51 (Y): N 120.627 120.627 122.663 -2.036 RESID 51 (Y): CA 63.014 63.014 61.798 1.216 RESID 51 (Y): CB 37.763 37.763 38.857 -1.094 RESID 51 (Y): H 8.770 8.770 7.704 1.066 RESID 52 (C): N 117.068 117.068 117.158 -0.090 RESID 52 (C): CA 64.636 64.636 63.386 1.250 RESID 52 (C): CB 25.452 25.452 27.357 -1.905 RESID 52 (C): H 8.814 8.814 8.180 0.634 RESID 53 (Q): N 119.373 119.373 119.842 -0.469 RESID 53 (Q): CA 58.386 58.386 58.212 0.174 RESID 53 (Q): CB 27.352 27.352 28.038 -0.686 RESID 53 (Q): H 8.357 8.357 8.172 0.185 RESID 54 (R): N 120.169 120.169 118.155 2.014 RESID 54 (R): CA 57.131 57.131 56.773 0.358 RESID 54 (R): CB 28.037 28.037 30.325 -2.288 RESID 54 (R): H 7.932 7.932 7.686 0.246 RESID 55 (Q): N 114.184 114.184 116.742 -2.558 RESID 55 (Q): CA 55.016 55.016 54.808 0.208 RESID 55 (Q): CB 28.691 28.691 29.659 -0.968 RESID 55 (Q): H 7.869 7.869 7.492 0.377 RESID 56 (G): N 109.634 109.634 108.368 1.266 RESID 56 (G): CA 46.004 46.004 45.742 0.262 RESID 56 (G): H 7.935 7.935 7.774 0.161 RESID 57 (V): N 112.345 112.345 120.865 -8.520 RESID 57 (V): CA 57.215 57.215 58.926 -1.711 RESID 57 (V): CB 32.205 32.205 35.431 -3.225 RESID 57 (V): H 7.680 7.680 7.756 -0.076 RESID 58 (P): CA 61.840 61.840 63.132 -1.292 RESID 58 (P): CB 31.147 31.147 32.605 -1.458 RESID 59 (M): N 124.540 124.540 122.430 2.110 RESID 59 (M): CA 57.840 57.840 58.594 -0.754 RESID 59 (M): CB 31.677 31.677 32.343 -0.666 RESID 59 (M): H 8.991 8.991 8.655 0.336 RESID 60 (N): N 113.019 113.019 114.418 -1.399 RESID 60 (N): CA 53.605 53.605 55.366 -1.761 RESID 60 (N): CB 36.512 36.512 37.711 -1.199 RESID 60 (N): H 8.412 8.412 8.157 0.255 RESID 61 (S): N 113.126 113.126 115.946 -2.820 RESID 61 (S): CA 59.328 59.328 61.039 -1.711 RESID 61 (S): CB 64.220 64.220 63.504 0.716 RESID 61 (S): H 7.938 7.938 8.225 -0.287 RESID 62 (L): N 120.885 120.885 116.270 4.615 RESID 62 (L): CA 53.251 53.251 53.833 -0.582 RESID 62 (L): CB 45.202 45.202 43.381 1.821 RESID 62 (L): H 7.264 7.264 7.353 -0.089 RESID 63 (R): N 120.159 120.159 118.149 2.010 RESID 63 (R): CA 53.970 53.970 55.693 -1.723 RESID 63 (R): CB 32.045 32.045 32.994 -0.949 RESID 63 (R): H 9.050 9.050 7.868 1.182 RESID 64 (F): N 122.440 122.440 122.908 -0.468 RESID 64 (F): CA 55.866 55.866 55.995 -0.129 RESID 64 (F): CB 39.765 39.765 41.533 -1.768 RESID 64 (F): H 8.880 8.880 9.014 -0.134 RESID 65 (L): N 124.383 124.383 118.582 5.801 RESID 65 (L): CA 53.405 53.405 53.743 -0.338 RESID 65 (L): CB 45.205 45.205 45.814 -0.609 RESID 65 (L): H 9.773 9.773 9.106 0.667 RESID 66 (F): N 119.605 119.605 120.069 -0.464 RESID 66 (F): CA 55.779 55.779 56.736 -0.957 RESID 66 (F): CB 40.857 40.857 43.081 -2.224 RESID 66 (F): H 9.020 9.020 9.015 0.005 RESID 67 (E): N 129.259 129.259 123.042 6.217 RESID 67 (E): CA 56.322 56.322 56.928 -0.606 RESID 67 (E): CB 25.900 25.900 28.046 -2.146 RESID 67 (E): H 9.372 9.372 8.831 0.541 RESID 68 (G): N 106.230 106.230 104.184 2.046 RESID 68 (G): CA 44.815 44.815 45.191 -0.376 RESID 68 (G): H 8.852 8.852 8.596 0.256 RESID 69 (Q): N 120.665 120.665 121.291 -0.626 RESID 69 (Q): CA 53.507 53.507 55.166 -1.659 RESID 69 (Q): CB 29.775 29.775 29.660 0.115 RESID 69 (Q): H 8.012 8.012 7.793 0.219 RESID 70 (R): N 124.728 124.728 122.243 2.485 RESID 70 (R): CA 56.836 56.836 57.676 -0.840 RESID 70 (R): CB 29.377 29.377 30.979 -1.601 RESID 70 (R): H 8.798 8.798 8.558 0.240 RESID 71 (I): N 126.508 126.508 121.403 5.105 RESID 71 (I): CA 61.022 61.022 60.546 0.476 RESID 71 (I): CB 37.926 37.926 39.694 -1.768 RESID 71 (I): H 8.963 8.963 7.927 1.036 RESID 72 (A): N 112.644 112.644 130.549 -17.905 RESID 72 (A): CA 50.184 50.184 52.250 -2.066 RESID 72 (A): CB 17.562 17.562 19.536 -1.974 RESID 72 (A): H 10.898 10.898 9.041 1.857 RESID 73 (D): N 120.048 120.048 119.342 0.706 RESID 73 (D): CA 56.541 56.541 55.983 0.558 RESID 73 (D): CB 39.479 39.479 41.163 -1.684 RESID 73 (D): H 8.703 8.703 8.676 0.027 RESID 74 (N): N 109.993 109.993 112.962 -2.969 RESID 74 (N): CA 51.678 51.678 52.563 -0.885 RESID 74 (N): CB 36.682 36.682 38.784 -2.102 RESID 74 (N): H 7.816 7.816 7.905 -0.089 RESID 75 (H): N 119.905 119.905 120.528 -0.623 RESID 75 (H): CA 56.092 56.092 58.435 -2.343 RESID 75 (H): CB 32.717 32.717 30.700 2.017 RESID 75 (H): H 7.130 7.130 7.274 -0.144 RESID 76 (T): N 108.552 108.552 113.936 -5.384 RESID 76 (T): CA 57.324 57.324 61.582 -4.258 RESID 76 (T): CB 69.679 69.679 70.518 -0.839 RESID 76 (T): H 7.230 7.230 8.626 -1.396 RESID 77 (P): CA 65.272 65.272 65.093 0.179 RESID 77 (P): CB 31.616 31.616 31.575 0.042 RESID 78 (K): N 115.253 115.253 117.354 -2.101 RESID 78 (K): CA 58.496 58.496 58.941 -0.445 RESID 78 (K): CB 31.646 31.646 32.175 -0.529 RESID 78 (K): H 8.021 8.021 8.150 -0.129 RESID 79 (E): N 120.837 120.837 116.589 4.248 RESID 79 (E): CA 58.384 58.384 57.358 1.026 RESID 79 (E): CB 29.247 29.247 30.861 -1.614 RESID 79 (E): H 7.992 7.992 8.690 -0.698 RESID 80 (L): N 115.222 115.222 118.843 -3.621 RESID 80 (L): CA 54.040 54.040 55.271 -1.231 RESID 80 (L): CB 41.395 41.395 42.746 -1.351 RESID 80 (L): H 7.507 7.507 7.653 -0.146 RESID 81 (G): N 108.030 108.030 107.465 0.565 RESID 81 (G): CA 45.929 45.929 45.968 -0.038 RESID 81 (G): H 7.656 7.656 7.874 -0.218 RESID 82 (M): N 117.690 117.690 118.917 -1.227 RESID 82 (M): CA 56.371 56.371 56.211 0.160 RESID 82 (M): CB 33.507 33.507 32.318 1.190 RESID 82 (M): H 7.646 7.646 7.754 -0.108 RESID 83 (E): N 121.031 121.031 125.181 -4.150 RESID 83 (E): CA 53.479 53.479 56.660 -3.181 RESID 83 (E): CB 32.756 32.756 30.754 2.002 RESID 83 (E): H 9.316 9.316 8.354 0.962 RESID 84 (E): N 119.223 119.223 118.770 0.453 RESID 84 (E): CA 57.859 57.859 56.414 1.445 RESID 84 (E): CB 28.902 28.902 30.037 -1.135 RESID 84 (E): H 8.303 8.303 8.434 -0.131 RESID 85 (E): N 118.921 118.921 117.756 1.165 RESID 85 (E): CA 59.035 59.035 57.823 1.212 RESID 85 (E): CB 25.627 25.627 29.203 -3.576 RESID 85 (E): H 9.445 9.445 8.948 0.497 RESID 86 (D): N 120.152 120.152 118.182 1.970 RESID 86 (D): CA 55.429 55.429 55.933 -0.504 RESID 86 (D): CB 41.297 41.297 41.687 -0.390 RESID 86 (D): H 8.170 8.170 8.227 -0.057 RESID 87 (V): N 117.258 117.258 117.856 -0.598 RESID 87 (V): CA 61.006 61.006 60.964 0.042 RESID 87 (V): CB 34.159 34.159 35.530 -1.371 RESID 87 (V): H 8.189 8.189 8.311 -0.122 RESID 88 (I): N 127.588 127.588 123.657 3.931 RESID 88 (I): CA 59.208 59.208 59.751 -0.543 RESID 88 (I): CB 40.002 40.002 42.037 -2.035 RESID 88 (I): H 9.308 9.308 8.140 1.168 RESID 89 (E): N 125.759 125.759 125.789 -0.030 RESID 89 (E): CA 54.528 54.528 54.498 0.030 RESID 89 (E): CB 32.319 32.319 32.920 -0.601 RESID 89 (E): H 8.878 8.878 8.402 0.476 RESID 90 (V): N 119.884 119.884 123.009 -3.125 RESID 90 (V): CA 59.268 59.268 60.379 -1.111 RESID 90 (V): CB 33.075 33.075 33.718 -0.643 RESID 90 (V): H 7.842 7.842 7.814 0.028 RESID 91 (Y): N 124.563 124.563 125.028 -0.465 RESID 91 (Y): CA 55.741 55.741 56.567 -0.826 RESID 91 (Y): CB 41.643 41.643 41.634 0.009 RESID 91 (Y): H 8.575 8.575 9.038 -0.463 RESID 92 (Q): N 120.648 120.648 123.038 -2.390 RESID 92 (Q): CA 55.721 55.721 56.376 -0.655 RESID 92 (Q): CB 28.356 28.356 29.136 -0.780 RESID 92 (Q): H 8.745 8.745 8.608 0.137 RESID 93 (E): N 124.997 124.997 127.772 -2.775 RESID 93 (E): CA 55.591 55.591 56.600 -1.009 RESID 93 (E): CB 29.456 29.456 30.783 -1.327 RESID 93 (E): H 8.435 8.435 8.789 -0.354 RESID 94 (Q): N 122.830 122.830 123.165 -0.335 RESID 94 (Q): CA 55.362 55.362 55.025 0.337 RESID 94 (Q): CB 28.609 28.609 30.995 -2.386 RESID 94 (Q): H 8.752 8.752 8.190 0.562 RESID 95 (T): N 116.050 116.050 111.776 4.274 RESID 95 (T): CA 61.600 61.600 60.710 0.890 RESID 95 (T): CB 69.218 69.218 70.235 -1.017 RESID 95 (T): H 8.370 8.370 8.165 0.205 RESID 96 (G): N 111.777 111.777 108.746 3.031 RESID 96 (G): CA 44.719 44.719 44.739 -0.020 RESID 96 (G): H 8.471 8.471 8.376 0.095 N HA C CA CB H RESID 22 (I): -3.549 ----- ----- -0.438 1.116 -0.063 RESID 23 (K): 0.209 ----- ----- -0.946 -0.683 0.229 RESID 24 (L): -1.933 ----- ----- -2.139 -9.413 1.130 RESID 25 (K): -5.414 ----- ----- -1.221 1.121 0.232 RESID 26 (V): -1.655 ----- ----- -0.617 0.108 1.426 RESID 27 (I): -0.865 ----- ----- -0.765 1.074 0.920 RESID 28 (G): -0.704 ----- ----- -0.790 ----- 0.118 RESID 29 (Q): 2.770 ----- ----- 1.201 -0.622 -0.006 RESID 30 (D): -0.213 ----- ----- -0.784 -0.758 0.521 RESID 31 (S): -3.053 ----- ----- 0.683 -1.605 -0.596 RESID 32 (S): -0.419 ----- ----- 0.392 -0.015 0.130 RESID 33 (E): -7.588 ----- ----- 0.772 5.938 0.543 RESID 34 (I): -1.146 ----- ----- ----- ----- 0.835 RESID 35 (H): 3.587 ----- ----- ----- 3.080 1.182 RESID 36 (F): -3.022 ----- ----- ----- ----- 1.626 RESID 37 (K): -1.415 ----- ----- 0.037 0.234 0.934 RESID 38 (V): -5.719 ----- ----- -1.488 0.702 0.353 RESID 39 (K): -2.786 ----- ----- -0.331 -1.343 -0.494 RESID 40 (M): -3.028 ----- ----- -1.087 -2.232 0.271 RESID 41 (T): 18.109 ----- ----- -1.389 -0.569 -0.873 RESID 42 (T): 3.606 ----- ----- ----- -1.665 0.209 RESID 43 (H): 3.532 ----- ----- -0.031 -1.657 0.266 RESID 44 (L): 3.682 ----- ----- 1.599 -1.495 0.815 RESID 45 (K): 2.160 ----- ----- ----- ----- 0.506 RESID 46 (K): -4.429 ----- ----- ----- ----- 0.676 RESID 47 (L): 0.067 ----- ----- -0.313 -0.357 -0.853 RESID 48 (K): -0.680 ----- ----- -0.306 -0.931 0.021 RESID 49 (E): -2.081 ----- ----- ----- -0.432 0.520 RESID 50 (S): -1.075 ----- ----- ----- ----- -0.439 RESID 51 (Y): -2.036 ----- ----- 1.216 -1.094 1.066 RESID 52 (C): -0.090 ----- ----- 1.250 -1.905 0.634 RESID 53 (Q): -0.469 ----- ----- 0.174 -0.686 0.185 RESID 54 (R): 2.014 ----- ----- 0.358 -2.288 0.246 RESID 55 (Q): -2.558 ----- ----- 0.208 -0.968 0.377 RESID 56 (G): 1.266 ----- ----- 0.262 ----- 0.161 RESID 57 (V): -8.520 ----- ----- -1.711 -3.225 -0.076 RESID 58 (P): ----- ----- ----- -1.292 -1.458 ----- RESID 59 (M): 2.110 ----- ----- -0.754 -0.666 0.336 RESID 60 (N): -1.399 ----- ----- -1.761 -1.199 0.255 RESID 61 (S): -2.820 ----- ----- -1.711 0.716 -0.287 RESID 62 (L): 4.615 ----- ----- -0.582 1.821 -0.089 RESID 63 (R): 2.010 ----- ----- -1.723 -0.949 1.182 RESID 64 (F): -0.468 ----- ----- -0.129 -1.768 -0.134 RESID 65 (L): 5.801 ----- ----- -0.338 -0.609 0.667 RESID 66 (F): -0.464 ----- ----- -0.957 -2.224 0.005 RESID 67 (E): 6.217 ----- ----- -0.606 -2.146 0.541 RESID 68 (G): 2.046 ----- ----- -0.376 ----- 0.256 RESID 69 (Q): -0.626 ----- ----- -1.659 0.115 0.219 RESID 70 (R): 2.485 ----- ----- -0.840 -1.601 0.240 RESID 71 (I): 5.105 ----- ----- 0.476 -1.768 1.036 RESID 72 (A): -17.905 ----- ----- -2.066 -1.974 1.857 RESID 73 (D): 0.706 ----- ----- 0.558 -1.684 0.027 RESID 74 (N): -2.969 ----- ----- -0.885 -2.102 -0.089 RESID 75 (H): -0.623 ----- ----- -2.343 2.017 -0.144 RESID 76 (T): -5.384 ----- ----- -4.258 -0.839 -1.396 RESID 77 (P): ----- ----- ----- 0.179 0.042 ----- RESID 78 (K): -2.101 ----- ----- -0.445 -0.529 -0.129 RESID 79 (E): 4.248 ----- ----- 1.026 -1.614 -0.698 RESID 80 (L): -3.621 ----- ----- -1.231 -1.351 -0.146 RESID 81 (G): 0.565 ----- ----- -0.038 ----- -0.218 RESID 82 (M): -1.227 ----- ----- 0.160 1.190 -0.108 RESID 83 (E): -4.150 ----- ----- -3.181 2.002 0.962 RESID 84 (E): 0.453 ----- ----- 1.445 -1.135 -0.131 RESID 85 (E): 1.165 ----- ----- 1.212 -3.576 0.497 RESID 86 (D): 1.970 ----- ----- -0.504 -0.390 -0.057 RESID 87 (V): -0.598 ----- ----- 0.042 -1.371 -0.122 RESID 88 (I): 3.931 ----- ----- -0.543 -2.035 1.168 RESID 89 (E): -0.030 ----- ----- 0.030 -0.601 0.476 RESID 90 (V): -3.125 ----- ----- -1.111 -0.643 0.028 RESID 91 (Y): -0.465 ----- ----- -0.826 0.009 -0.463 RESID 92 (Q): -2.390 ----- ----- -0.655 -0.780 0.137 RESID 93 (E): -2.775 ----- ----- -1.009 -1.327 -0.354 RESID 94 (Q): -0.335 ----- ----- 0.337 -2.386 0.562 RESID 95 (T): 4.274 ----- ----- 0.890 -1.017 0.205 RESID 96 (G): 3.031 ----- ----- -0.020 ----- 0.095 DATA CS_STAT_INFO N RMS: 4.231 ppm Count: 74 Average Difference: 0.380 +/- 4.243 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 68 Average Difference: 0.467 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.998 ppm Count: 66 Average Difference: 0.784 +/- 1.852 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 74 Average Difference: -0.261 +/- 0.583 ppm