For BMRB entry 19327: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 120.912 -3.083 RESID 23 (E): HA 4.713 4.713 4.737 -0.024 RESID 23 (E): C 174.825 174.825 175.337 -0.512 RESID 23 (E): CA 54.363 54.363 54.398 -0.035 RESID 23 (E): CB 32.640 32.640 32.321 0.319 RESID 23 (E): H 7.921 7.921 8.324 -0.403 RESID 24 (I): N 123.913 123.913 123.449 0.464 RESID 24 (I): HA 4.871 4.871 4.459 0.412 RESID 24 (I): C 176.427 176.427 175.949 0.478 RESID 24 (I): CA 60.288 60.288 60.387 -0.099 RESID 24 (I): CB 38.258 38.258 37.242 1.016 RESID 24 (I): H 8.873 8.873 8.735 0.138 RESID 25 (M): N 127.256 127.256 127.791 -0.535 RESID 25 (M): HA 4.761 4.761 4.873 -0.112 RESID 25 (M): C 175.735 175.735 174.767 0.968 RESID 25 (M): CA 54.339 54.339 54.321 0.018 RESID 25 (M): CB 37.347 37.347 37.306 0.041 RESID 25 (M): H 8.727 8.727 8.999 -0.272 RESID 26 (K): N 123.671 123.671 120.736 2.935 RESID 26 (K): HA 4.315 4.315 4.601 -0.286 RESID 26 (K): C 178.259 178.259 177.602 0.657 RESID 26 (K): CA 56.725 56.725 55.825 0.900 RESID 26 (K): CB 32.963 32.963 33.312 -0.349 RESID 26 (K): H 9.189 9.189 8.570 0.619 RESID 27 (K): N 126.369 126.369 121.579 4.790 RESID 27 (K): HA 3.864 3.864 4.079 -0.215 RESID 27 (K): C 177.241 177.241 178.495 -1.254 RESID 27 (K): CA 60.587 60.587 59.408 1.179 RESID 27 (K): CB 32.359 32.359 32.229 0.130 RESID 27 (K): H 8.871 8.871 8.661 0.210 RESID 28 (T): N 107.099 107.099 115.408 -8.309 RESID 28 (T): HA 4.135 4.135 4.078 0.057 RESID 28 (T): CA 64.757 64.757 66.950 -2.193 RESID 28 (T): CB 68.084 68.084 68.278 -0.194 RESID 28 (T): H 8.110 8.110 8.514 -0.404 RESID 29 (D): N 119.543 119.543 121.577 -2.034 RESID 29 (D): HA 4.586 4.586 4.483 0.103 RESID 29 (D): CA 56.656 56.656 57.017 -0.361 RESID 29 (D): CB 40.727 40.727 40.299 0.428 RESID 29 (D): H 6.779 6.779 8.330 -1.551 RESID 30 (F): N 123.437 123.437 121.325 2.112 RESID 30 (F): HA 3.936 3.936 4.104 -0.168 RESID 30 (F): CA 60.862 60.862 60.178 0.684 RESID 30 (F): CB 39.030 39.030 39.290 -0.260 RESID 30 (F): H 8.633 8.633 8.189 0.444 RESID 31 (D): N 117.040 117.040 119.842 -2.802 RESID 31 (D): HA 4.150 4.150 4.121 0.029 RESID 31 (D): CA 57.075 57.075 57.692 -0.617 RESID 31 (D): CB 39.986 39.986 40.697 -0.711 RESID 31 (D): H 8.650 8.650 8.469 0.181 RESID 32 (K): N 114.800 114.800 117.851 -3.051 RESID 32 (K): HA 4.114 4.114 4.013 0.101 RESID 32 (K): CA 58.387 58.387 58.646 -0.259 RESID 32 (K): CB 33.255 33.255 32.632 0.623 RESID 32 (K): H 6.927 6.927 7.713 -0.786 RESID 33 (V): N 109.380 109.380 111.227 -1.847 RESID 33 (V): HA 4.619 4.619 4.423 0.196 RESID 33 (V): CA 60.060 60.060 59.892 0.168 RESID 33 (V): CB 32.434 32.434 31.504 0.930 RESID 33 (V): H 7.404 7.404 7.360 0.044 RESID 34 (A): N 124.530 124.530 126.551 -2.021 RESID 34 (A): HA 3.016 3.016 3.177 -0.161 RESID 34 (A): CA 55.264 55.264 55.335 -0.071 RESID 34 (A): CB 19.394 19.394 18.216 1.178 RESID 34 (A): H 6.714 6.714 7.399 -0.685 RESID 35 (S): N 110.547 110.547 111.103 -0.556 RESID 35 (S): HA 4.324 4.324 4.175 0.149 RESID 35 (S): CA 60.456 60.456 60.643 -0.187 RESID 35 (S): CB 62.536 62.536 62.449 0.087 RESID 35 (S): H 8.121 8.121 8.462 -0.341 RESID 36 (E): N 119.216 119.216 120.238 -1.022 RESID 36 (E): HA 4.273 4.273 4.337 -0.064 RESID 36 (E): CA 55.787 55.787 56.354 -0.567 RESID 36 (E): CB 29.085 29.085 29.666 -0.581 RESID 36 (E): H 8.305 8.305 7.835 0.470 RESID 37 (Y): N 117.179 117.179 117.464 -0.285 RESID 37 (Y): HA 5.150 5.150 5.427 -0.277 RESID 37 (Y): CA 57.956 57.956 57.236 0.720 RESID 37 (Y): CB 44.240 44.240 42.418 1.822 RESID 37 (Y): H 7.922 7.922 7.893 0.029 RESID 38 (T): N 115.546 115.546 115.774 -0.228 RESID 38 (T): HA 4.843 4.843 4.833 0.010 RESID 38 (T): CA 60.454 60.454 60.535 -0.081 RESID 38 (T): CB 71.300 71.300 71.034 0.267 RESID 38 (T): H 9.483 9.483 9.008 0.475 RESID 39 (K): N 130.415 130.415 130.640 -0.225 RESID 39 (K): HA 3.883 3.883 3.754 0.129 RESID 39 (K): CA 57.615 57.615 56.335 1.280 RESID 39 (K): CB 32.590 32.590 31.661 0.929 RESID 39 (K): H 9.290 9.290 8.836 0.454 RESID 40 (I): N 122.004 122.004 122.507 -0.503 RESID 40 (I): HA 4.558 4.558 4.419 0.139 RESID 40 (I): CA 61.052 61.052 60.521 0.531 RESID 40 (I): CB 39.357 39.357 38.527 0.830 RESID 40 (I): H 8.819 8.819 8.423 0.396 RESID 41 (G): N 107.582 107.582 108.356 -0.774 RESID 41 (G): CA 45.206 45.206 45.384 -0.178 RESID 41 (G): H 7.136 7.136 7.204 -0.068 RESID 42 (T): N 115.052 115.052 115.376 -0.324 RESID 42 (T): HA 5.237 5.237 5.033 0.204 RESID 42 (T): CA 60.959 60.959 61.410 -0.451 RESID 42 (T): CB 72.255 72.255 70.748 1.507 RESID 42 (T): H 8.218 8.218 8.206 0.012 RESID 43 (I): N 118.029 118.029 121.750 -3.721 RESID 43 (I): HA 4.787 4.787 4.795 -0.008 RESID 43 (I): CA 59.552 59.552 59.303 0.249 RESID 43 (I): CB 42.701 42.701 40.938 1.764 RESID 43 (I): H 9.129 9.129 8.968 0.161 RESID 44 (S): N 113.484 113.484 117.705 -4.221 RESID 44 (S): HA 5.252 5.252 5.559 -0.307 RESID 44 (S): CA 56.792 56.792 56.727 0.065 RESID 44 (S): CB 66.063 66.063 66.450 -0.387 RESID 44 (S): H 8.335 8.335 8.252 0.083 RESID 45 (T): N 113.454 113.454 115.083 -1.629 RESID 45 (T): HA 4.555 4.555 4.466 0.089 RESID 45 (T): CA 60.871 60.871 61.538 -0.667 RESID 45 (T): CB 70.060 70.060 69.942 0.118 RESID 45 (T): H 8.375 8.375 8.572 -0.197 RESID 46 (T): N 117.848 117.848 116.762 1.086 RESID 46 (T): HA 4.401 4.401 4.061 0.340 RESID 46 (T): CA 62.097 62.097 64.751 -2.654 RESID 46 (T): CB 69.387 69.387 68.999 0.388 RESID 46 (T): H 8.542 8.542 9.004 -0.462 RESID 47 (G): N 111.660 111.660 107.063 4.597 RESID 47 (G): CA 44.883 44.883 44.396 0.487 RESID 47 (G): H 8.325 8.325 7.434 0.891 RESID 48 (E): N 120.153 120.153 119.766 0.387 RESID 48 (E): HA 4.396 4.396 4.244 0.152 RESID 48 (E): CA 55.704 55.704 56.543 -0.839 RESID 48 (E): CB 29.594 29.594 27.489 2.105 RESID 48 (E): H 8.437 8.437 8.372 0.065 RESID 49 (M): N 120.146 120.146 123.576 -3.430 RESID 49 (M): HA 4.696 4.696 4.343 0.353 RESID 49 (M): CA 55.028 55.028 57.471 -2.443 RESID 49 (M): CB 36.079 36.079 33.377 2.702 RESID 49 (M): H 8.390 8.390 8.028 0.362 RESID 50 (S): N 118.105 118.105 111.790 6.315 RESID 50 (S): HA 4.780 4.780 4.934 -0.154 RESID 50 (S): CA 56.822 56.822 55.771 1.051 RESID 50 (S): CB 62.631 62.631 64.289 -1.658 RESID 50 (S): H 9.023 9.023 7.873 1.150 RESID 51 (P): HA 4.241 4.241 4.374 -0.133 RESID 51 (P): CA 66.078 66.078 65.368 0.710 RESID 51 (P): CB 32.007 32.007 31.997 0.010 RESID 52 (L): N 117.624 117.624 118.489 -0.865 RESID 52 (L): HA 4.112 4.112 4.175 -0.063 RESID 52 (L): CA 57.948 57.948 57.682 0.266 RESID 52 (L): CB 41.592 41.592 41.231 0.361 RESID 52 (L): H 8.169 8.169 7.944 0.225 RESID 53 (D): N 120.042 120.042 119.040 1.002 RESID 53 (D): HA 4.422 4.422 4.359 0.063 RESID 53 (D): CA 56.748 56.748 57.514 -0.766 RESID 53 (D): CB 39.840 39.840 40.506 -0.666 RESID 53 (D): H 7.515 7.515 8.613 -1.098 RESID 54 (A): N 123.542 123.542 122.371 1.171 RESID 54 (A): HA 4.210 4.210 3.953 0.257 RESID 54 (A): CA 54.800 54.800 55.150 -0.350 RESID 54 (A): CB 18.442 18.442 18.501 -0.059 RESID 54 (A): H 8.806 8.806 8.064 0.742 RESID 55 (R): N 117.281 117.281 118.745 -1.464 RESID 55 (R): HA 3.742 3.742 3.912 -0.170 RESID 55 (R): CA 60.301 60.301 59.837 0.463 RESID 55 (R): CB 30.267 30.267 29.999 0.268 RESID 55 (R): H 7.869 7.869 7.624 0.245 RESID 56 (E): N 116.048 116.048 117.972 -1.924 RESID 56 (E): HA 4.009 4.009 4.052 -0.043 RESID 56 (E): CA 58.840 58.840 58.732 0.108 RESID 56 (E): CB 28.690 28.690 28.889 -0.199 RESID 56 (E): H 7.638 7.638 7.918 -0.280 RESID 57 (D): N 120.238 120.238 120.681 -0.443 RESID 57 (D): HA 4.384 4.384 4.452 -0.068 RESID 57 (D): CA 57.474 57.474 57.013 0.461 RESID 57 (D): CB 42.532 42.532 40.654 1.878 RESID 57 (D): H 8.126 8.126 8.098 0.028 RESID 58 (L): N 117.410 117.410 119.793 -2.383 RESID 58 (L): HA 3.861 3.861 3.979 -0.118 RESID 58 (L): CA 57.596 57.596 57.746 -0.150 RESID 58 (L): CB 41.614 41.614 41.980 -0.366 RESID 58 (L): H 8.172 8.172 7.966 0.206 RESID 59 (I): N 118.841 118.841 120.287 -1.446 RESID 59 (I): HA 3.303 3.303 3.562 -0.259 RESID 59 (I): CA 65.757 65.757 65.563 0.194 RESID 59 (I): CB 37.563 37.563 37.408 0.155 RESID 59 (I): H 8.028 8.028 8.404 -0.376 RESID 60 (K): N 119.525 119.525 120.521 -0.996 RESID 60 (K): HA 4.094 4.094 3.890 0.204 RESID 60 (K): CA 59.753 59.753 60.190 -0.437 RESID 60 (K): CB 32.135 32.135 32.138 -0.003 RESID 60 (K): H 7.895 7.895 8.130 -0.235 RESID 61 (K): N 119.257 119.257 118.760 0.497 RESID 61 (K): HA 3.987 3.987 3.991 -0.004 RESID 61 (K): CA 59.274 59.274 59.532 -0.258 RESID 61 (K): CB 33.544 33.544 32.323 1.221 RESID 61 (K): H 8.086 8.086 7.831 0.255 RESID 62 (A): N 122.326 122.326 121.613 0.713 RESID 62 (A): HA 3.773 3.773 3.932 -0.159 RESID 62 (A): CA 55.037 55.037 55.460 -0.423 RESID 62 (A): CB 19.102 19.102 18.311 0.791 RESID 62 (A): H 8.489 8.489 8.157 0.332 RESID 63 (D): N 120.381 120.381 118.865 1.516 RESID 63 (D): HA 4.595 4.595 4.378 0.217 RESID 63 (D): CA 57.080 57.080 57.208 -0.128 RESID 63 (D): CB 39.029 39.029 41.154 -2.125 RESID 63 (D): H 8.855 8.855 8.177 0.678 RESID 64 (E): N 121.428 121.428 119.259 2.169 RESID 64 (E): HA 4.077 4.077 4.082 -0.005 RESID 64 (E): CA 58.895 58.895 58.639 0.256 RESID 64 (E): CB 29.124 29.124 29.703 -0.579 RESID 64 (E): H 8.053 8.053 7.848 0.205 RESID 65 (K): N 115.778 115.778 116.260 -0.482 RESID 65 (K): HA 4.320 4.320 4.319 0.001 RESID 65 (K): CA 54.830 54.830 55.861 -1.032 RESID 65 (K): CB 33.019 33.019 32.604 0.415 RESID 65 (K): H 7.186 7.186 7.835 -0.649 RESID 66 (G): N 107.578 107.578 105.856 1.722 RESID 66 (G): CA 45.822 45.822 44.956 0.866 RESID 66 (G): H 7.873 7.873 7.582 0.291 RESID 67 (A): N 119.025 119.025 122.165 -3.140 RESID 67 (A): HA 4.022 4.022 4.257 -0.235 RESID 67 (A): CA 51.699 51.699 51.738 -0.039 RESID 67 (A): CB 21.210 21.210 19.925 1.284 RESID 67 (A): H 7.927 7.927 7.742 0.185 RESID 68 (D): N 116.686 116.686 122.520 -5.834 RESID 68 (D): HA 5.071 5.071 4.755 0.317 RESID 68 (D): CA 56.601 56.601 57.759 -1.158 RESID 68 (D): CB 45.008 45.008 42.239 2.769 RESID 68 (D): H 8.793 8.793 8.413 0.380 RESID 69 (V): N 118.623 118.623 118.198 0.425 RESID 69 (V): HA 5.130 5.130 4.279 0.851 RESID 69 (V): CA 60.430 60.430 61.008 -0.578 RESID 69 (V): CB 37.603 37.603 35.430 2.173 RESID 69 (V): H 8.076 8.076 8.089 -0.013 RESID 70 (V): N 127.358 127.358 126.407 0.951 RESID 70 (V): HA 4.560 4.560 4.260 0.300 RESID 70 (V): CA 59.943 59.943 61.509 -1.566 RESID 70 (V): CB 34.433 34.433 32.424 2.009 RESID 70 (V): H 8.724 8.724 8.984 -0.260 RESID 71 (V): N 126.739 126.739 128.282 -1.543 RESID 71 (V): HA 4.556 4.556 4.552 0.004 RESID 71 (V): CA 60.852 60.852 60.473 0.379 RESID 71 (V): CB 34.062 34.062 31.987 2.075 RESID 71 (V): H 8.891 8.891 8.703 0.188 RESID 72 (L): N 127.581 127.581 129.754 -2.173 RESID 72 (L): HA 4.448 4.448 4.302 0.146 RESID 72 (L): CA 55.720 55.720 54.895 0.825 RESID 72 (L): CB 41.631 41.631 40.194 1.437 RESID 72 (L): H 8.802 8.802 8.565 0.237 RESID 73 (T): N 114.207 114.207 116.137 -1.930 RESID 73 (T): HA 4.420 4.420 4.431 -0.011 RESID 73 (T): CA 61.516 61.516 61.786 -0.270 RESID 73 (T): CB 69.462 69.462 67.429 2.033 RESID 73 (T): H 8.631 8.631 8.313 0.318 RESID 74 (S): N 116.164 116.164 117.127 -0.963 RESID 74 (S): HA 4.542 4.542 4.455 0.087 RESID 74 (S): CA 58.066 58.066 58.643 -0.577 RESID 74 (S): CB 63.962 63.962 64.591 -0.629 RESID 74 (S): H 8.137 8.137 8.081 0.056 RESID 75 (G): N 110.048 110.048 112.563 -2.515 RESID 75 (G): CA 45.284 45.284 44.796 0.488 RESID 75 (G): H 8.574 8.574 7.711 0.863 RESID 76 (Q): N 119.520 119.520 118.978 0.542 RESID 76 (Q): HA 4.499 4.499 4.449 0.050 RESID 76 (Q): CA 55.969 55.969 54.909 1.060 RESID 76 (Q): CB 29.761 29.761 30.733 -0.972 RESID 76 (Q): H 8.393 8.393 8.236 0.157 RESID 77 (T): N 113.213 113.213 112.715 0.498 RESID 77 (T): HA 4.432 4.432 3.923 0.509 RESID 77 (T): CA 61.408 61.408 63.856 -2.448 RESID 77 (T): CB 69.786 69.786 67.915 1.871 RESID 77 (T): H 8.105 8.105 8.812 -0.707 RESID 78 (E): N 120.912 120.912 111.318 9.594 RESID 78 (E): HA 4.248 4.248 3.809 0.439 RESID 78 (E): CA 56.990 56.990 57.798 -0.808 RESID 78 (E): CB 29.789 29.789 28.671 1.119 RESID 78 (E): H 8.454 8.454 8.542 -0.088 RESID 79 (N): N 117.094 117.094 120.024 -2.930 RESID 79 (N): HA 4.605 4.605 4.620 -0.015 RESID 79 (N): CA 53.760 53.760 53.082 0.678 RESID 79 (N): CB 38.731 38.731 37.639 1.092 RESID 79 (N): H 8.329 8.329 7.666 0.663 RESID 80 (K): N 118.942 118.942 118.274 0.668 RESID 80 (K): HA 4.307 4.307 3.883 0.424 RESID 80 (K): CA 56.116 56.116 57.331 -1.215 RESID 80 (K): CB 33.378 33.378 30.382 2.996 RESID 80 (K): H 7.910 7.910 8.145 -0.235 RESID 81 (I): N 119.677 119.677 114.693 4.984 RESID 81 (I): HA 4.306 4.306 4.311 -0.005 RESID 81 (I): CA 60.526 60.526 60.075 0.451 RESID 81 (I): CB 40.050 40.050 39.583 0.467 RESID 81 (I): H 8.341 8.341 7.492 0.849 RESID 82 (H): N 121.812 121.812 124.773 -2.961 RESID 82 (H): HA 4.776 4.776 4.607 0.169 RESID 82 (H): CA 54.684 54.684 57.251 -2.567 RESID 82 (H): CB 28.930 28.930 31.610 -2.680 RESID 82 (H): H 8.472 8.472 8.758 -0.286 RESID 83 (G): N 111.641 111.641 105.973 5.668 RESID 83 (G): CA 45.124 45.124 44.972 0.152 RESID 83 (G): H 8.334 8.334 8.451 -0.117 RESID 84 (T): N 112.460 112.460 112.333 0.127 RESID 84 (T): HA 5.037 5.037 5.171 -0.134 RESID 84 (T): CA 60.301 60.301 59.840 0.461 RESID 84 (T): CB 72.048 72.048 69.966 2.082 RESID 84 (T): H 8.125 8.125 7.632 0.493 RESID 85 (A): N 122.513 122.513 127.075 -4.562 RESID 85 (A): HA 4.959 4.959 5.030 -0.071 RESID 85 (A): CA 51.270 51.270 50.741 0.529 RESID 85 (A): CB 23.843 23.843 22.811 1.032 RESID 85 (A): H 8.841 8.841 8.920 -0.079 RESID 86 (D): N 121.651 121.651 124.624 -2.973 RESID 86 (D): HA 5.198 5.198 5.104 0.094 RESID 86 (D): CA 53.477 53.477 54.465 -0.988 RESID 86 (D): CB 43.329 43.329 42.799 0.530 RESID 86 (D): H 8.506 8.506 8.328 0.178 RESID 87 (I): N 111.376 111.376 117.960 -6.584 RESID 87 (I): HA 5.379 5.379 4.970 0.409 RESID 87 (I): CA 58.189 58.189 59.948 -1.759 RESID 87 (I): CB 41.389 41.389 39.060 2.329 RESID 87 (I): H 7.966 7.966 8.271 -0.305 RESID 88 (Y): N 118.138 118.138 125.691 -7.553 RESID 88 (Y): HA 5.443 5.443 5.499 -0.056 RESID 88 (Y): CA 57.017 57.017 56.228 0.789 RESID 88 (Y): CB 44.174 44.174 42.773 1.401 RESID 88 (Y): H 8.754 8.754 8.945 -0.191 RESID 89 (K): N 123.705 123.705 120.758 2.947 RESID 89 (K): HA 5.177 5.177 5.192 -0.015 RESID 89 (K): CA 54.466 54.466 54.385 0.081 RESID 89 (K): CB 37.138 37.138 36.456 0.681 RESID 89 (K): H 9.595 9.595 8.994 0.601 RESID 90 (K): N 129.328 129.328 123.249 6.079 RESID 90 (K): HA 3.820 3.820 4.056 -0.236 RESID 90 (K): CA 57.666 57.666 55.881 1.785 RESID 90 (K): CB 32.827 32.827 33.679 -0.852 RESID 90 (K): H 10.195 10.195 8.748 1.447 RESID 91 (K): N 126.034 126.034 126.638 -0.604 RESID 91 (K): HA 4.110 4.110 4.144 -0.034 RESID 91 (K): CA 57.325 57.325 56.293 1.032 RESID 91 (K): CB 33.325 33.325 31.698 1.627 RESID 91 (K): H 8.459 8.459 7.884 0.575 RESID 92 (L): N 123.360 123.360 126.136 -2.776 RESID 92 (L): HA 4.285 4.285 4.282 0.003 RESID 92 (L): CA 54.817 54.817 55.493 -0.676 RESID 92 (L): CB 42.315 42.315 42.525 -0.210 RESID 92 (L): H 8.266 8.266 8.229 0.037 RESID 93 (E): N 121.993 121.993 124.118 -2.125 RESID 93 (E): HA 4.224 4.224 4.369 -0.145 RESID 93 (E): CA 55.832 55.832 55.685 0.147 RESID 93 (E): CB 30.425 30.425 30.741 -0.316 RESID 93 (E): H 8.311 8.311 8.592 -0.281 RESID 94 (H): N 119.802 119.802 121.782 -1.980 RESID 94 (H): HA 4.636 4.636 4.819 -0.183 RESID 94 (H): CA 55.059 55.059 55.756 -0.697 RESID 94 (H): CB 29.131 29.131 29.065 0.066 RESID 94 (H): H 8.567 8.567 8.404 0.163 RESID 95 (H): N 119.430 119.430 118.590 0.840 RESID 95 (H): HA 4.637 4.637 4.151 0.486 RESID 95 (H): CA 55.174 55.174 57.657 -2.483 RESID 95 (H): CB 29.082 29.082 28.499 0.583 RESID 95 (H): H 8.600 8.600 8.627 -0.027 N HA C CA CB H RESID 24 (I): 0.464 0.412 0.478 -0.099 1.016 0.138 RESID 25 (M): -0.535 -0.112 0.968 0.018 0.041 -0.272 RESID 26 (K): 2.935 -0.286 0.657 0.900 -0.349 0.619 RESID 27 (K): 4.790 -0.215 -1.254 1.179 0.130 0.210 RESID 28 (T): -8.309 0.057 ----- -2.193 -0.194 -0.404 RESID 29 (D): -2.034 0.103 ----- -0.361 0.428 -1.551 RESID 30 (F): 2.112 -0.168 ----- 0.684 -0.260 0.444 RESID 31 (D): -2.802 0.029 ----- -0.617 -0.711 0.181 RESID 32 (K): -3.051 0.101 ----- -0.259 0.623 -0.786 RESID 33 (V): -1.847 0.196 ----- 0.168 0.930 0.044 RESID 34 (A): -2.021 -0.161 ----- -0.071 1.178 -0.685 RESID 35 (S): -0.556 0.149 ----- -0.187 0.087 -0.341 RESID 36 (E): -1.022 -0.064 ----- -0.567 -0.581 0.470 RESID 37 (Y): -0.285 -0.277 ----- 0.720 1.822 0.029 RESID 38 (T): -0.228 0.010 ----- -0.081 0.267 0.475 RESID 39 (K): -0.225 0.129 ----- 1.280 0.929 0.454 RESID 40 (I): -0.503 0.139 ----- 0.531 0.830 0.396 RESID 41 (G): -0.774 ----- ----- -0.178 ----- -0.068 RESID 42 (T): -0.324 0.204 ----- -0.451 1.507 0.012 RESID 43 (I): -3.721 -0.008 ----- 0.249 1.764 0.161 RESID 44 (S): -4.221 -0.307 ----- 0.065 -0.387 0.083 RESID 45 (T): -1.629 0.089 ----- -0.667 0.118 -0.197 RESID 46 (T): 1.086 0.340 ----- -2.654 0.388 -0.462 RESID 47 (G): 4.597 ----- ----- 0.487 ----- 0.891 RESID 48 (E): 0.387 0.152 ----- -0.839 2.105 0.065 RESID 49 (M): -3.430 0.353 ----- -2.443 2.702 0.362 RESID 50 (S): 6.315 -0.154 ----- 1.051 -1.658 1.150 RESID 51 (P): ----- -0.133 ----- 0.710 0.010 ----- RESID 52 (L): -0.865 -0.063 ----- 0.266 0.361 0.225 RESID 53 (D): 1.002 0.063 ----- -0.766 -0.666 -1.098 RESID 54 (A): 1.171 0.257 ----- -0.350 -0.059 0.742 RESID 55 (R): -1.464 -0.170 ----- 0.463 0.268 0.245 RESID 56 (E): -1.924 -0.043 ----- 0.108 -0.199 -0.280 RESID 57 (D): -0.443 -0.068 ----- 0.461 1.878 0.028 RESID 58 (L): -2.383 -0.118 ----- -0.150 -0.366 0.206 RESID 59 (I): -1.446 -0.259 ----- 0.194 0.155 -0.376 RESID 60 (K): -0.996 0.204 ----- -0.437 -0.003 -0.235 RESID 61 (K): 0.497 -0.004 ----- -0.258 1.221 0.255 RESID 62 (A): 0.713 -0.159 ----- -0.423 0.791 0.332 RESID 63 (D): 1.516 0.217 ----- -0.128 -2.125 0.678 RESID 64 (E): 2.169 -0.005 ----- 0.256 -0.579 0.205 RESID 65 (K): -0.482 0.001 ----- -1.032 0.415 -0.649 RESID 66 (G): 1.722 ----- ----- 0.866 ----- 0.291 RESID 67 (A): -3.140 -0.235 ----- -0.039 1.284 0.185 RESID 68 (D): -5.834 0.317 ----- -1.158 2.769 0.380 RESID 69 (V): 0.425 0.851 ----- -0.578 2.173 -0.013 RESID 70 (V): 0.951 0.300 ----- -1.566 2.009 -0.260 RESID 71 (V): -1.543 0.004 ----- 0.379 2.075 0.188 RESID 72 (L): -2.173 0.146 ----- 0.825 1.437 0.237 RESID 73 (T): -1.930 -0.011 ----- -0.270 2.033 0.318 RESID 74 (S): -0.963 0.087 ----- -0.577 -0.629 0.056 RESID 75 (G): -2.515 ----- ----- 0.488 ----- 0.863 RESID 76 (Q): 0.542 0.050 ----- 1.060 -0.972 0.157 RESID 77 (T): 0.498 0.509 ----- -2.448 1.871 -0.707 RESID 78 (E): 9.594 0.439 ----- -0.808 1.119 -0.088 RESID 79 (N): -2.930 -0.015 ----- 0.678 1.092 0.663 RESID 80 (K): 0.668 0.424 ----- -1.215 2.996 -0.235 RESID 81 (I): 4.984 -0.005 ----- 0.451 0.467 0.849 RESID 82 (H): -2.961 0.169 ----- -2.567 -2.680 -0.286 RESID 83 (G): 5.668 ----- ----- 0.152 ----- -0.117 RESID 84 (T): 0.127 -0.134 ----- 0.461 2.082 0.493 RESID 85 (A): -4.562 -0.071 ----- 0.529 1.032 -0.079 RESID 86 (D): -2.973 0.094 ----- -0.988 0.530 0.178 RESID 87 (I): -6.584 0.409 ----- -1.759 2.329 -0.305 RESID 88 (Y): -7.553 -0.056 ----- 0.789 1.401 -0.191 RESID 89 (K): 2.947 -0.015 ----- 0.081 0.681 0.601 RESID 90 (K): 6.079 -0.236 ----- 1.785 -0.852 1.447 RESID 91 (K): -0.604 -0.034 ----- 1.032 1.627 0.575 RESID 92 (L): -2.776 0.003 ----- -0.676 -0.210 0.037 RESID 93 (E): -2.125 -0.145 ----- 0.147 -0.316 -0.281 RESID 94 (H): -1.980 -0.183 ----- -0.697 0.066 0.163 RESID 95 (H): 0.840 0.486 ----- -2.483 0.583 -0.027 DATA CS_STAT_INFO N RMS: 3.134 ppm Count: 72 Average Difference: 0.541 +/- 3.108 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 78 Average Difference: -0.080 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 5 Average Difference: -0.067 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 73 Average Difference: 0.186 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 68 Average Difference: -0.590 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 72 Average Difference: -0.089 +/- 0.492 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 121.553 -3.724 RESID 23 (E): HA 4.713 4.713 4.686 0.027 RESID 23 (E): C 174.825 174.825 175.582 -0.757 RESID 23 (E): CA 54.363 54.363 54.638 -0.275 RESID 23 (E): CB 32.640 32.640 31.667 0.973 RESID 23 (E): H 7.921 7.921 8.681 -0.760 RESID 24 (I): N 123.913 123.913 123.278 0.635 RESID 24 (I): HA 4.871 4.871 4.445 0.426 RESID 24 (I): C 176.427 176.427 175.735 0.692 RESID 24 (I): CA 60.288 60.288 59.978 0.310 RESID 24 (I): CB 38.258 38.258 37.120 1.138 RESID 24 (I): H 8.873 8.873 8.564 0.309 RESID 25 (M): N 127.256 127.256 127.740 -0.484 RESID 25 (M): HA 4.761 4.761 4.779 -0.018 RESID 25 (M): C 175.735 175.735 175.009 0.726 RESID 25 (M): CA 54.339 54.339 54.200 0.139 RESID 25 (M): CB 37.347 37.347 36.237 1.110 RESID 25 (M): H 8.727 8.727 8.933 -0.206 RESID 26 (K): N 123.671 123.671 122.735 0.936 RESID 26 (K): HA 4.315 4.315 4.318 -0.003 RESID 26 (K): C 178.259 178.259 177.465 0.794 RESID 26 (K): CA 56.725 56.725 56.443 0.282 RESID 26 (K): CB 32.963 32.963 33.176 -0.213 RESID 26 (K): H 9.189 9.189 8.953 0.236 RESID 27 (K): N 126.369 126.369 122.993 3.376 RESID 27 (K): HA 3.864 3.864 3.991 -0.127 RESID 27 (K): C 177.241 177.241 178.523 -1.282 RESID 27 (K): CA 60.587 60.587 59.894 0.693 RESID 27 (K): CB 32.359 32.359 32.158 0.201 RESID 27 (K): H 8.871 8.871 8.129 0.742 RESID 28 (T): N 107.099 107.099 113.698 -6.599 RESID 28 (T): HA 4.135 4.135 4.096 0.039 RESID 28 (T): CA 64.757 64.757 67.152 -2.395 RESID 28 (T): CB 68.084 68.084 68.096 -0.012 RESID 28 (T): H 8.110 8.110 8.473 -0.363 RESID 29 (D): N 119.543 119.543 121.500 -1.957 RESID 29 (D): HA 4.586 4.586 4.418 0.168 RESID 29 (D): CA 56.656 56.656 57.190 -0.534 RESID 29 (D): CB 40.727 40.727 40.487 0.240 RESID 29 (D): H 6.779 6.779 7.811 -1.032 RESID 30 (F): N 123.437 123.437 119.862 3.575 RESID 30 (F): HA 3.936 3.936 4.153 -0.217 RESID 30 (F): CA 60.862 60.862 60.301 0.561 RESID 30 (F): CB 39.030 39.030 39.696 -0.666 RESID 30 (F): H 8.633 8.633 8.220 0.413 RESID 31 (D): N 117.040 117.040 119.839 -2.799 RESID 31 (D): HA 4.150 4.150 4.228 -0.078 RESID 31 (D): CA 57.075 57.075 57.904 -0.829 RESID 31 (D): CB 39.986 39.986 40.524 -0.538 RESID 31 (D): H 8.650 8.650 8.483 0.167 RESID 32 (K): N 114.800 114.800 119.027 -4.227 RESID 32 (K): HA 4.114 4.114 4.044 0.070 RESID 32 (K): CA 58.387 58.387 58.566 -0.179 RESID 32 (K): CB 33.255 33.255 32.533 0.722 RESID 32 (K): H 6.927 6.927 8.147 -1.220 RESID 33 (V): N 109.380 109.380 111.286 -1.906 RESID 33 (V): HA 4.619 4.619 4.443 0.176 RESID 33 (V): CA 60.060 60.060 60.186 -0.126 RESID 33 (V): CB 32.434 32.434 31.840 0.593 RESID 33 (V): H 7.404 7.404 7.321 0.083 RESID 34 (A): N 124.530 124.530 125.547 -1.017 RESID 34 (A): HA 3.016 3.016 3.335 -0.319 RESID 34 (A): CA 55.264 55.264 55.017 0.247 RESID 34 (A): CB 19.394 19.394 18.193 1.201 RESID 34 (A): H 6.714 6.714 7.459 -0.745 RESID 35 (S): N 110.547 110.547 112.061 -1.514 RESID 35 (S): HA 4.324 4.324 4.148 0.176 RESID 35 (S): CA 60.456 60.456 60.821 -0.365 RESID 35 (S): CB 62.536 62.536 62.460 0.076 RESID 35 (S): H 8.121 8.121 8.436 -0.315 RESID 36 (E): N 119.216 119.216 119.308 -0.092 RESID 36 (E): HA 4.273 4.273 4.386 -0.113 RESID 36 (E): CA 55.787 55.787 55.489 0.298 RESID 36 (E): CB 29.085 29.085 29.669 -0.584 RESID 36 (E): H 8.305 8.305 7.826 0.479 RESID 37 (Y): N 117.179 117.179 118.433 -1.254 RESID 37 (Y): HA 5.150 5.150 5.590 -0.440 RESID 37 (Y): CA 57.956 57.956 56.797 1.159 RESID 37 (Y): CB 44.240 44.240 42.825 1.415 RESID 37 (Y): H 7.922 7.922 7.826 0.096 RESID 38 (T): N 115.546 115.546 116.199 -0.653 RESID 38 (T): HA 4.843 4.843 4.840 0.003 RESID 38 (T): CA 60.454 60.454 60.149 0.305 RESID 38 (T): CB 71.300 71.300 70.491 0.809 RESID 38 (T): H 9.483 9.483 9.081 0.402 RESID 39 (K): N 130.415 130.415 130.937 -0.522 RESID 39 (K): HA 3.883 3.883 3.636 0.247 RESID 39 (K): CA 57.615 57.615 56.574 1.041 RESID 39 (K): CB 32.590 32.590 31.741 0.849 RESID 39 (K): H 9.290 9.290 8.803 0.487 RESID 40 (I): N 122.004 122.004 122.335 -0.331 RESID 40 (I): HA 4.558 4.558 4.420 0.138 RESID 40 (I): CA 61.052 61.052 60.490 0.562 RESID 40 (I): CB 39.357 39.357 38.545 0.812 RESID 40 (I): H 8.819 8.819 8.407 0.412 RESID 41 (G): N 107.582 107.582 108.507 -0.925 RESID 41 (G): CA 45.206 45.206 45.348 -0.142 RESID 41 (G): H 7.136 7.136 7.323 -0.187 RESID 42 (T): N 115.052 115.052 115.797 -0.745 RESID 42 (T): HA 5.237 5.237 4.859 0.378 RESID 42 (T): CA 60.959 60.959 61.838 -0.879 RESID 42 (T): CB 72.255 72.255 70.993 1.262 RESID 42 (T): H 8.218 8.218 8.306 -0.088 RESID 43 (I): N 118.029 118.029 120.608 -2.579 RESID 43 (I): HA 4.787 4.787 4.759 0.028 RESID 43 (I): CA 59.552 59.552 58.947 0.605 RESID 43 (I): CB 42.701 42.701 40.699 2.002 RESID 43 (I): H 9.129 9.129 8.908 0.221 RESID 44 (S): N 113.484 113.484 114.800 -1.316 RESID 44 (S): HA 5.252 5.252 4.858 0.394 RESID 44 (S): CA 56.792 56.792 56.959 -0.168 RESID 44 (S): CB 66.063 66.063 66.862 -0.799 RESID 44 (S): H 8.335 8.335 8.016 0.319 RESID 45 (T): N 113.454 113.454 113.436 0.018 RESID 45 (T): HA 4.555 4.555 4.993 -0.438 RESID 45 (T): CA 60.871 60.871 60.625 0.246 RESID 45 (T): CB 70.060 70.060 70.035 0.025 RESID 45 (T): H 8.375 8.375 8.581 -0.206 RESID 46 (T): N 117.848 117.848 121.009 -3.161 RESID 46 (T): HA 4.401 4.401 4.153 0.248 RESID 46 (T): CA 62.097 62.097 63.296 -1.199 RESID 46 (T): CB 69.387 69.387 66.960 2.427 RESID 46 (T): H 8.542 8.542 8.425 0.117 RESID 47 (G): N 111.660 111.660 113.757 -2.097 RESID 47 (G): CA 44.883 44.883 44.150 0.733 RESID 47 (G): H 8.325 8.325 7.347 0.978 RESID 48 (E): N 120.153 120.153 120.931 -0.778 RESID 48 (E): HA 4.396 4.396 4.334 0.062 RESID 48 (E): CA 55.704 55.704 56.489 -0.785 RESID 48 (E): CB 29.594 29.594 28.894 0.700 RESID 48 (E): H 8.437 8.437 8.449 -0.012 RESID 49 (M): N 120.146 120.146 123.458 -3.312 RESID 49 (M): HA 4.696 4.696 4.521 0.175 RESID 49 (M): CA 55.028 55.028 54.724 0.304 RESID 49 (M): CB 36.079 36.079 33.785 2.294 RESID 49 (M): H 8.390 8.390 7.649 0.741 RESID 50 (S): N 118.105 118.105 119.797 -1.692 RESID 50 (S): HA 4.780 4.780 4.398 0.382 RESID 50 (S): CA 56.822 56.822 57.846 -1.024 RESID 50 (S): CB 62.631 62.631 62.912 -0.281 RESID 50 (S): H 9.023 9.023 8.490 0.533 RESID 51 (P): HA 4.241 4.241 4.120 0.121 RESID 51 (P): CA 66.078 66.078 65.734 0.344 RESID 51 (P): CB 32.007 32.007 31.698 0.309 RESID 52 (L): N 117.624 117.624 118.002 -0.378 RESID 52 (L): HA 4.112 4.112 4.159 -0.047 RESID 52 (L): CA 57.948 57.948 57.884 0.064 RESID 52 (L): CB 41.592 41.592 40.632 0.960 RESID 52 (L): H 8.169 8.169 8.161 0.008 RESID 53 (D): N 120.042 120.042 119.761 0.281 RESID 53 (D): HA 4.422 4.422 4.378 0.044 RESID 53 (D): CA 56.748 56.748 57.300 -0.552 RESID 53 (D): CB 39.840 39.840 40.596 -0.756 RESID 53 (D): H 7.515 7.515 7.808 -0.293 RESID 54 (A): N 123.542 123.542 123.303 0.239 RESID 54 (A): HA 4.210 4.210 3.954 0.256 RESID 54 (A): CA 54.800 54.800 55.112 -0.312 RESID 54 (A): CB 18.442 18.442 18.436 0.005 RESID 54 (A): H 8.806 8.806 8.427 0.379 RESID 55 (R): N 117.281 117.281 118.632 -1.351 RESID 55 (R): HA 3.742 3.742 3.944 -0.202 RESID 55 (R): CA 60.301 60.301 59.957 0.344 RESID 55 (R): CB 30.267 30.267 30.251 0.016 RESID 55 (R): H 7.869 7.869 7.944 -0.075 RESID 56 (E): N 116.048 116.048 118.627 -2.579 RESID 56 (E): HA 4.009 4.009 3.990 0.019 RESID 56 (E): CA 58.840 58.840 59.465 -0.625 RESID 56 (E): CB 28.690 28.690 29.295 -0.605 RESID 56 (E): H 7.638 7.638 7.867 -0.229 RESID 57 (D): N 120.238 120.238 121.194 -0.956 RESID 57 (D): HA 4.384 4.384 4.365 0.019 RESID 57 (D): CA 57.474 57.474 57.493 -0.019 RESID 57 (D): CB 42.532 42.532 40.799 1.733 RESID 57 (D): H 8.126 8.126 8.146 -0.020 RESID 58 (L): N 117.410 117.410 119.681 -2.271 RESID 58 (L): HA 3.861 3.861 3.956 -0.095 RESID 58 (L): CA 57.596 57.596 58.053 -0.457 RESID 58 (L): CB 41.614 41.614 41.952 -0.338 RESID 58 (L): H 8.172 8.172 7.951 0.221 RESID 59 (I): N 118.841 118.841 119.640 -0.799 RESID 59 (I): HA 3.303 3.303 3.518 -0.215 RESID 59 (I): CA 65.757 65.757 65.734 0.023 RESID 59 (I): CB 37.563 37.563 37.570 -0.007 RESID 59 (I): H 8.028 8.028 8.287 -0.259 RESID 60 (K): N 119.525 119.525 120.461 -0.936 RESID 60 (K): HA 4.094 4.094 3.867 0.227 RESID 60 (K): CA 59.753 59.753 60.116 -0.363 RESID 60 (K): CB 32.135 32.135 32.328 -0.193 RESID 60 (K): H 7.895 7.895 8.094 -0.199 RESID 61 (K): N 119.257 119.257 117.947 1.310 RESID 61 (K): HA 3.987 3.987 4.402 -0.415 RESID 61 (K): CA 59.274 59.274 59.012 0.262 RESID 61 (K): CB 33.544 33.544 32.502 1.042 RESID 61 (K): H 8.086 8.086 7.996 0.090 RESID 62 (A): N 122.326 122.326 123.087 -0.761 RESID 62 (A): HA 3.773 3.773 3.972 -0.199 RESID 62 (A): CA 55.037 55.037 55.305 -0.268 RESID 62 (A): CB 19.102 19.102 18.267 0.835 RESID 62 (A): H 8.489 8.489 8.065 0.424 RESID 63 (D): N 120.381 120.381 118.827 1.554 RESID 63 (D): HA 4.595 4.595 4.409 0.186 RESID 63 (D): CA 57.080 57.080 57.364 -0.284 RESID 63 (D): CB 39.029 39.029 40.638 -1.609 RESID 63 (D): H 8.855 8.855 8.245 0.610 RESID 64 (E): N 121.428 121.428 119.027 2.401 RESID 64 (E): HA 4.077 4.077 4.108 -0.031 RESID 64 (E): CA 58.895 58.895 58.407 0.488 RESID 64 (E): CB 29.124 29.124 29.669 -0.544 RESID 64 (E): H 8.053 8.053 7.883 0.170 RESID 65 (K): N 115.778 115.778 116.552 -0.774 RESID 65 (K): HA 4.320 4.320 4.379 -0.059 RESID 65 (K): CA 54.830 54.830 55.250 -0.420 RESID 65 (K): CB 33.019 33.019 32.107 0.912 RESID 65 (K): H 7.186 7.186 7.701 -0.515 RESID 66 (G): N 107.578 107.578 108.963 -1.385 RESID 66 (G): CA 45.822 45.822 45.488 0.334 RESID 66 (G): H 7.873 7.873 7.636 0.237 RESID 67 (A): N 119.025 119.025 121.387 -2.362 RESID 67 (A): HA 4.022 4.022 4.602 -0.580 RESID 67 (A): CA 51.699 51.699 50.548 1.151 RESID 67 (A): CB 21.210 21.210 21.888 -0.678 RESID 67 (A): H 7.927 7.927 7.600 0.327 RESID 68 (D): N 116.686 116.686 120.935 -4.249 RESID 68 (D): HA 5.071 5.071 4.855 0.216 RESID 68 (D): CA 56.601 56.601 56.596 0.005 RESID 68 (D): CB 45.008 45.008 43.296 1.712 RESID 68 (D): H 8.793 8.793 8.480 0.313 RESID 69 (V): N 118.623 118.623 118.577 0.046 RESID 69 (V): HA 5.130 5.130 4.622 0.508 RESID 69 (V): CA 60.430 60.430 60.909 -0.479 RESID 69 (V): CB 37.603 37.603 35.474 2.129 RESID 69 (V): H 8.076 8.076 8.117 -0.041 RESID 70 (V): N 127.358 127.358 126.208 1.150 RESID 70 (V): HA 4.560 4.560 4.303 0.257 RESID 70 (V): CA 59.943 59.943 61.143 -1.200 RESID 70 (V): CB 34.433 34.433 33.070 1.363 RESID 70 (V): H 8.724 8.724 8.806 -0.082 RESID 71 (V): N 126.739 126.739 128.407 -1.668 RESID 71 (V): HA 4.556 4.556 4.562 -0.006 RESID 71 (V): CA 60.852 60.852 60.555 0.297 RESID 71 (V): CB 34.062 34.062 31.748 2.314 RESID 71 (V): H 8.891 8.891 8.712 0.179 RESID 72 (L): N 127.581 127.581 130.260 -2.679 RESID 72 (L): HA 4.448 4.448 4.334 0.114 RESID 72 (L): CA 55.720 55.720 55.517 0.203 RESID 72 (L): CB 41.631 41.631 40.533 1.098 RESID 72 (L): H 8.802 8.802 8.629 0.173 RESID 73 (T): N 114.207 114.207 114.705 -0.498 RESID 73 (T): HA 4.420 4.420 4.478 -0.058 RESID 73 (T): CA 61.516 61.516 62.445 -0.929 RESID 73 (T): CB 69.462 69.462 68.978 0.483 RESID 73 (T): H 8.631 8.631 8.258 0.373 RESID 74 (S): N 116.164 116.164 118.268 -2.104 RESID 74 (S): HA 4.542 4.542 4.513 0.029 RESID 74 (S): CA 58.066 58.066 58.026 0.040 RESID 74 (S): CB 63.962 63.962 62.960 1.002 RESID 74 (S): H 8.137 8.137 7.843 0.294 RESID 75 (G): N 110.048 110.048 109.166 0.882 RESID 75 (G): CA 45.284 45.284 45.015 0.269 RESID 75 (G): H 8.574 8.574 7.925 0.649 RESID 76 (Q): N 119.520 119.520 120.160 -0.640 RESID 76 (Q): HA 4.499 4.499 4.251 0.248 RESID 76 (Q): CA 55.969 55.969 57.154 -1.185 RESID 76 (Q): CB 29.761 29.761 29.225 0.536 RESID 76 (Q): H 8.393 8.393 8.099 0.294 RESID 77 (T): N 113.213 113.213 119.867 -6.654 RESID 77 (T): HA 4.432 4.432 4.344 0.088 RESID 77 (T): CA 61.408 61.408 62.969 -1.561 RESID 77 (T): CB 69.786 69.786 69.081 0.705 RESID 77 (T): H 8.105 8.105 8.432 -0.327 RESID 78 (E): N 120.912 120.912 118.621 2.291 RESID 78 (E): HA 4.248 4.248 3.894 0.354 RESID 78 (E): CA 56.990 56.990 58.192 -1.202 RESID 78 (E): CB 29.789 29.789 27.923 1.866 RESID 78 (E): H 8.454 8.454 8.701 -0.247 RESID 79 (N): N 117.094 117.094 117.084 0.010 RESID 79 (N): HA 4.605 4.605 4.566 0.039 RESID 79 (N): CA 53.760 53.760 55.097 -1.337 RESID 79 (N): CB 38.731 38.731 39.228 -0.497 RESID 79 (N): H 8.329 8.329 8.380 -0.051 RESID 80 (K): N 118.942 118.942 119.281 -0.339 RESID 80 (K): HA 4.307 4.307 4.415 -0.108 RESID 80 (K): CA 56.116 56.116 56.216 -0.100 RESID 80 (K): CB 33.378 33.378 33.132 0.246 RESID 80 (K): H 7.910 7.910 7.842 0.068 RESID 81 (I): N 119.677 119.677 120.092 -0.415 RESID 81 (I): HA 4.306 4.306 4.646 -0.340 RESID 81 (I): CA 60.526 60.526 59.824 0.702 RESID 81 (I): CB 40.050 40.050 40.999 -0.949 RESID 81 (I): H 8.341 8.341 7.843 0.498 RESID 82 (H): N 121.812 121.812 125.742 -3.930 RESID 82 (H): HA 4.776 4.776 4.411 0.365 RESID 82 (H): CA 54.684 54.684 57.717 -3.033 RESID 82 (H): CB 28.930 28.930 30.497 -1.567 RESID 82 (H): H 8.472 8.472 8.856 -0.384 RESID 83 (G): N 111.641 111.641 105.772 5.869 RESID 83 (G): CA 45.124 45.124 44.766 0.359 RESID 83 (G): H 8.334 8.334 8.276 0.058 RESID 84 (T): N 112.460 112.460 121.040 -8.580 RESID 84 (T): HA 5.037 5.037 4.867 0.170 RESID 84 (T): CA 60.301 60.301 61.785 -1.484 RESID 84 (T): CB 72.048 72.048 71.951 0.097 RESID 84 (T): H 8.125 8.125 7.803 0.322 RESID 85 (A): N 122.513 122.513 127.015 -4.502 RESID 85 (A): HA 4.959 4.959 5.070 -0.111 RESID 85 (A): CA 51.270 51.270 51.125 0.145 RESID 85 (A): CB 23.843 23.843 22.895 0.948 RESID 85 (A): H 8.841 8.841 8.986 -0.145 RESID 86 (D): N 121.651 121.651 123.192 -1.541 RESID 86 (D): HA 5.198 5.198 4.933 0.265 RESID 86 (D): CA 53.477 53.477 54.551 -1.074 RESID 86 (D): CB 43.329 43.329 42.382 0.947 RESID 86 (D): H 8.506 8.506 8.256 0.250 RESID 87 (I): N 111.376 111.376 117.954 -6.578 RESID 87 (I): HA 5.379 5.379 5.170 0.209 RESID 87 (I): CA 58.189 58.189 60.046 -1.857 RESID 87 (I): CB 41.389 41.389 39.139 2.249 RESID 87 (I): H 7.966 7.966 8.134 -0.168 RESID 88 (Y): N 118.138 118.138 125.748 -7.610 RESID 88 (Y): HA 5.443 5.443 5.428 0.015 RESID 88 (Y): CA 57.017 57.017 56.239 0.778 RESID 88 (Y): CB 44.174 44.174 43.196 0.978 RESID 88 (Y): H 8.754 8.754 9.025 -0.271 RESID 89 (K): N 123.705 123.705 119.816 3.889 RESID 89 (K): HA 5.177 5.177 5.189 -0.012 RESID 89 (K): CA 54.466 54.466 54.446 0.020 RESID 89 (K): CB 37.138 37.138 36.639 0.499 RESID 89 (K): H 9.595 9.595 8.981 0.614 RESID 90 (K): N 129.328 129.328 124.332 4.996 RESID 90 (K): HA 3.820 3.820 4.409 -0.589 RESID 90 (K): CA 57.666 57.666 55.983 1.683 RESID 90 (K): CB 32.827 32.827 33.371 -0.544 RESID 90 (K): H 10.195 10.195 8.700 1.495 RESID 91 (K): N 126.034 126.034 127.425 -1.391 RESID 91 (K): HA 4.110 4.110 4.138 -0.028 RESID 91 (K): CA 57.325 57.325 57.275 0.050 RESID 91 (K): CB 33.325 33.325 32.132 1.193 RESID 91 (K): H 8.459 8.459 8.184 0.275 RESID 92 (L): N 123.360 123.360 122.335 1.025 RESID 92 (L): HA 4.285 4.285 4.091 0.194 RESID 92 (L): CA 54.817 54.817 55.155 -0.338 RESID 92 (L): CB 42.315 42.315 42.107 0.208 RESID 92 (L): H 8.266 8.266 8.517 -0.251 RESID 93 (E): N 121.993 121.993 119.227 2.766 RESID 93 (E): HA 4.224 4.224 4.668 -0.444 RESID 93 (E): CA 55.832 55.832 55.043 0.789 RESID 93 (E): CB 30.425 30.425 31.710 -1.285 RESID 93 (E): H 8.311 8.311 8.433 -0.122 RESID 94 (H): N 119.802 119.802 118.799 1.003 RESID 94 (H): HA 4.636 4.636 4.392 0.244 RESID 94 (H): CA 55.059 55.059 58.465 -3.406 RESID 94 (H): CB 29.131 29.131 29.983 -0.852 RESID 94 (H): H 8.567 8.567 8.995 -0.428 RESID 95 (H): N 119.430 119.430 118.827 0.603 RESID 95 (H): HA 4.637 4.637 4.425 0.212 RESID 95 (H): CA 55.174 55.174 55.694 -0.520 RESID 95 (H): CB 29.082 29.082 28.933 0.149 RESID 95 (H): H 8.600 8.600 8.419 0.181 N HA C CA CB H RESID 24 (I): 0.635 0.426 0.692 0.310 1.138 0.309 RESID 25 (M): -0.484 -0.018 0.726 0.139 1.110 -0.206 RESID 26 (K): 0.936 -0.003 0.794 0.282 -0.213 0.236 RESID 27 (K): 3.376 -0.127 -1.282 0.693 0.201 0.742 RESID 28 (T): -6.599 0.039 ----- -2.395 -0.012 -0.363 RESID 29 (D): -1.957 0.168 ----- -0.534 0.240 -1.032 RESID 30 (F): 3.575 -0.217 ----- 0.561 -0.666 0.413 RESID 31 (D): -2.799 -0.078 ----- -0.829 -0.538 0.167 RESID 32 (K): -4.227 0.070 ----- -0.179 0.722 -1.220 RESID 33 (V): -1.906 0.176 ----- -0.126 0.593 0.083 RESID 34 (A): -1.017 -0.319 ----- 0.247 1.201 -0.745 RESID 35 (S): -1.514 0.176 ----- -0.365 0.076 -0.315 RESID 36 (E): -0.092 -0.113 ----- 0.298 -0.584 0.479 RESID 37 (Y): -1.254 -0.440 ----- 1.159 1.415 0.096 RESID 38 (T): -0.653 0.003 ----- 0.305 0.809 0.402 RESID 39 (K): -0.522 0.247 ----- 1.041 0.849 0.487 RESID 40 (I): -0.331 0.138 ----- 0.562 0.812 0.412 RESID 41 (G): -0.925 ----- ----- -0.142 ----- -0.187 RESID 42 (T): -0.745 0.378 ----- -0.879 1.262 -0.088 RESID 43 (I): -2.579 0.028 ----- 0.605 2.002 0.221 RESID 44 (S): -1.316 0.394 ----- -0.168 -0.799 0.319 RESID 45 (T): 0.018 -0.438 ----- 0.246 0.025 -0.206 RESID 46 (T): -3.161 0.248 ----- -1.199 2.427 0.117 RESID 47 (G): -2.097 ----- ----- 0.733 ----- 0.978 RESID 48 (E): -0.778 0.062 ----- -0.785 0.700 -0.012 RESID 49 (M): -3.312 0.175 ----- 0.304 2.294 0.741 RESID 50 (S): -1.692 0.382 ----- -1.024 -0.281 0.533 RESID 51 (P): ----- 0.121 ----- 0.344 0.309 ----- RESID 52 (L): -0.378 -0.047 ----- 0.064 0.960 0.008 RESID 53 (D): 0.281 0.044 ----- -0.552 -0.756 -0.293 RESID 54 (A): 0.239 0.256 ----- -0.312 0.005 0.379 RESID 55 (R): -1.351 -0.202 ----- 0.344 0.016 -0.075 RESID 56 (E): -2.579 0.019 ----- -0.625 -0.605 -0.229 RESID 57 (D): -0.956 0.019 ----- -0.019 1.733 -0.020 RESID 58 (L): -2.271 -0.095 ----- -0.457 -0.338 0.221 RESID 59 (I): -0.799 -0.215 ----- 0.023 -0.007 -0.259 RESID 60 (K): -0.936 0.227 ----- -0.363 -0.193 -0.199 RESID 61 (K): 1.310 -0.415 ----- 0.262 1.042 0.090 RESID 62 (A): -0.761 -0.199 ----- -0.268 0.835 0.424 RESID 63 (D): 1.554 0.186 ----- -0.284 -1.609 0.610 RESID 64 (E): 2.401 -0.031 ----- 0.488 -0.544 0.170 RESID 65 (K): -0.774 -0.059 ----- -0.420 0.912 -0.515 RESID 66 (G): -1.385 ----- ----- 0.334 ----- 0.237 RESID 67 (A): -2.362 -0.580 ----- 1.151 -0.678 0.327 RESID 68 (D): -4.249 0.216 ----- 0.005 1.712 0.313 RESID 69 (V): 0.046 0.508 ----- -0.479 2.129 -0.041 RESID 70 (V): 1.150 0.257 ----- -1.200 1.363 -0.082 RESID 71 (V): -1.668 -0.006 ----- 0.297 2.314 0.179 RESID 72 (L): -2.679 0.114 ----- 0.203 1.098 0.173 RESID 73 (T): -0.498 -0.058 ----- -0.929 0.483 0.373 RESID 74 (S): -2.104 0.029 ----- 0.040 1.002 0.294 RESID 75 (G): 0.882 ----- ----- 0.269 ----- 0.649 RESID 76 (Q): -0.640 0.248 ----- -1.185 0.536 0.294 RESID 77 (T): -6.654 0.088 ----- -1.561 0.705 -0.327 RESID 78 (E): 2.291 0.354 ----- -1.202 1.866 -0.247 RESID 79 (N): 0.010 0.039 ----- -1.337 -0.497 -0.051 RESID 80 (K): -0.339 -0.108 ----- -0.100 0.246 0.068 RESID 81 (I): -0.415 -0.340 ----- 0.702 -0.949 0.498 RESID 82 (H): -3.930 0.365 ----- -3.033 -1.567 -0.384 RESID 83 (G): 5.869 ----- ----- 0.359 ----- 0.058 RESID 84 (T): -8.580 0.170 ----- -1.484 0.097 0.322 RESID 85 (A): -4.502 -0.111 ----- 0.145 0.948 -0.145 RESID 86 (D): -1.541 0.265 ----- -1.074 0.947 0.250 RESID 87 (I): -6.578 0.209 ----- -1.857 2.249 -0.168 RESID 88 (Y): -7.610 0.015 ----- 0.778 0.978 -0.271 RESID 89 (K): 3.889 -0.012 ----- 0.020 0.499 0.614 RESID 90 (K): 4.996 -0.589 ----- 1.683 -0.544 1.495 RESID 91 (K): -1.391 -0.028 ----- 0.050 1.193 0.275 RESID 92 (L): 1.025 0.194 ----- -0.338 0.208 -0.251 RESID 93 (E): 2.766 -0.444 ----- 0.789 -1.285 -0.122 RESID 94 (H): 1.003 0.244 ----- -3.406 -0.852 -0.428 RESID 95 (H): 0.603 0.212 ----- -0.520 0.149 0.181 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 72 Average Difference: 1.011 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 78 Average Difference: -0.067 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 5 Average Difference: -0.035 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 73 Average Difference: 0.220 +/- 0.900 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 68 Average Difference: -0.469 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 72 Average Difference: -0.083 +/- 0.435 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 122.424 -4.595 RESID 23 (E): HA 4.713 4.713 4.727 -0.014 RESID 23 (E): C 174.825 174.825 175.818 -0.993 RESID 23 (E): CA 54.363 54.363 54.109 0.254 RESID 23 (E): CB 32.640 32.640 31.826 0.814 RESID 23 (E): H 7.921 7.921 8.491 -0.570 RESID 24 (I): N 123.913 123.913 125.351 -1.438 RESID 24 (I): HA 4.871 4.871 4.299 0.572 RESID 24 (I): C 176.427 176.427 176.161 0.266 RESID 24 (I): CA 60.288 60.288 61.058 -0.770 RESID 24 (I): CB 38.258 38.258 37.063 1.195 RESID 24 (I): H 8.873 8.873 8.791 0.082 RESID 25 (M): N 127.256 127.256 128.139 -0.883 RESID 25 (M): HA 4.761 4.761 4.742 0.019 RESID 25 (M): C 175.735 175.735 175.215 0.520 RESID 25 (M): CA 54.339 54.339 53.794 0.545 RESID 25 (M): CB 37.347 37.347 37.122 0.225 RESID 25 (M): H 8.727 8.727 8.839 -0.112 RESID 26 (K): N 123.671 123.671 122.369 1.302 RESID 26 (K): HA 4.315 4.315 4.283 0.032 RESID 26 (K): C 178.259 178.259 177.828 0.431 RESID 26 (K): CA 56.725 56.725 55.934 0.791 RESID 26 (K): CB 32.963 32.963 32.880 0.083 RESID 26 (K): H 9.189 9.189 8.602 0.587 RESID 27 (K): N 126.369 126.369 125.654 0.715 RESID 27 (K): HA 3.864 3.864 3.998 -0.134 RESID 27 (K): C 177.241 177.241 178.332 -1.091 RESID 27 (K): CA 60.587 60.587 59.689 0.898 RESID 27 (K): CB 32.359 32.359 32.153 0.206 RESID 27 (K): H 8.871 8.871 8.216 0.655 RESID 28 (T): N 107.099 107.099 113.865 -6.766 RESID 28 (T): HA 4.135 4.135 4.053 0.082 RESID 28 (T): CA 64.757 64.757 67.111 -2.354 RESID 28 (T): CB 68.084 68.084 68.200 -0.116 RESID 28 (T): H 8.110 8.110 8.360 -0.250 RESID 29 (D): N 119.543 119.543 121.226 -1.683 RESID 29 (D): HA 4.586 4.586 4.479 0.107 RESID 29 (D): CA 56.656 56.656 56.623 0.033 RESID 29 (D): CB 40.727 40.727 40.933 -0.206 RESID 29 (D): H 6.779 6.779 7.673 -0.894 RESID 30 (F): N 123.437 123.437 120.242 3.195 RESID 30 (F): HA 3.936 3.936 4.073 -0.137 RESID 30 (F): CA 60.862 60.862 60.930 -0.068 RESID 30 (F): CB 39.030 39.030 39.175 -0.145 RESID 30 (F): H 8.633 8.633 8.315 0.318 RESID 31 (D): N 117.040 117.040 119.496 -2.456 RESID 31 (D): HA 4.150 4.150 4.191 -0.041 RESID 31 (D): CA 57.075 57.075 57.882 -0.807 RESID 31 (D): CB 39.986 39.986 40.631 -0.645 RESID 31 (D): H 8.650 8.650 8.382 0.268 RESID 32 (K): N 114.800 114.800 117.577 -2.777 RESID 32 (K): HA 4.114 4.114 4.033 0.081 RESID 32 (K): CA 58.387 58.387 58.867 -0.480 RESID 32 (K): CB 33.255 33.255 32.331 0.924 RESID 32 (K): H 6.927 6.927 8.160 -1.233 RESID 33 (V): N 109.380 109.380 111.365 -1.985 RESID 33 (V): HA 4.619 4.619 4.415 0.204 RESID 33 (V): CA 60.060 60.060 60.156 -0.096 RESID 33 (V): CB 32.434 32.434 31.627 0.807 RESID 33 (V): H 7.404 7.404 7.385 0.019 RESID 34 (A): N 124.530 124.530 125.651 -1.121 RESID 34 (A): HA 3.016 3.016 3.301 -0.285 RESID 34 (A): CA 55.264 55.264 55.022 0.242 RESID 34 (A): CB 19.394 19.394 18.192 1.202 RESID 34 (A): H 6.714 6.714 7.467 -0.753 RESID 35 (S): N 110.547 110.547 111.972 -1.425 RESID 35 (S): HA 4.324 4.324 4.176 0.148 RESID 35 (S): CA 60.456 60.456 60.561 -0.105 RESID 35 (S): CB 62.536 62.536 62.389 0.147 RESID 35 (S): H 8.121 8.121 8.402 -0.281 RESID 36 (E): N 119.216 119.216 119.690 -0.474 RESID 36 (E): HA 4.273 4.273 4.228 0.045 RESID 36 (E): CA 55.787 55.787 56.178 -0.392 RESID 36 (E): CB 29.085 29.085 29.511 -0.426 RESID 36 (E): H 8.305 8.305 7.809 0.496 RESID 37 (Y): N 117.179 117.179 117.328 -0.149 RESID 37 (Y): HA 5.150 5.150 5.653 -0.503 RESID 37 (Y): CA 57.956 57.956 56.674 1.282 RESID 37 (Y): CB 44.240 44.240 42.647 1.593 RESID 37 (Y): H 7.922 7.922 7.684 0.238 RESID 38 (T): N 115.546 115.546 116.220 -0.674 RESID 38 (T): HA 4.843 4.843 4.876 -0.033 RESID 38 (T): CA 60.454 60.454 59.886 0.567 RESID 38 (T): CB 71.300 71.300 70.685 0.615 RESID 38 (T): H 9.483 9.483 8.909 0.574 RESID 39 (K): N 130.415 130.415 130.125 0.290 RESID 39 (K): HA 3.883 3.883 3.651 0.232 RESID 39 (K): CA 57.615 57.615 56.605 1.010 RESID 39 (K): CB 32.590 32.590 31.976 0.614 RESID 39 (K): H 9.290 9.290 8.727 0.563 RESID 40 (I): N 122.004 122.004 122.336 -0.332 RESID 40 (I): HA 4.558 4.558 4.439 0.119 RESID 40 (I): CA 61.052 61.052 60.334 0.718 RESID 40 (I): CB 39.357 39.357 38.525 0.832 RESID 40 (I): H 8.819 8.819 8.408 0.411 RESID 41 (G): N 107.582 107.582 108.428 -0.846 RESID 41 (G): CA 45.206 45.206 45.523 -0.317 RESID 41 (G): H 7.136 7.136 7.238 -0.102 RESID 42 (T): N 115.052 115.052 115.569 -0.517 RESID 42 (T): HA 5.237 5.237 4.970 0.267 RESID 42 (T): CA 60.959 60.959 61.703 -0.744 RESID 42 (T): CB 72.255 72.255 70.619 1.636 RESID 42 (T): H 8.218 8.218 8.236 -0.018 RESID 43 (I): N 118.029 118.029 121.294 -3.265 RESID 43 (I): HA 4.787 4.787 4.713 0.074 RESID 43 (I): CA 59.552 59.552 58.721 0.831 RESID 43 (I): CB 42.701 42.701 41.110 1.591 RESID 43 (I): H 9.129 9.129 8.978 0.151 RESID 44 (S): N 113.484 113.484 115.792 -2.308 RESID 44 (S): HA 5.252 5.252 5.212 0.040 RESID 44 (S): CA 56.792 56.792 55.702 1.090 RESID 44 (S): CB 66.063 66.063 65.329 0.735 RESID 44 (S): H 8.335 8.335 8.200 0.135 RESID 45 (T): N 113.454 113.454 122.894 -9.440 RESID 45 (T): HA 4.555 4.555 4.653 -0.098 RESID 45 (T): CA 60.871 60.871 63.236 -2.365 RESID 45 (T): CB 70.060 70.060 69.610 0.450 RESID 45 (T): H 8.375 8.375 8.166 0.209 RESID 46 (T): N 117.848 117.848 123.349 -5.501 RESID 46 (T): HA 4.401 4.401 4.067 0.334 RESID 46 (T): CA 62.097 62.097 63.347 -1.250 RESID 46 (T): CB 69.387 69.387 68.254 1.133 RESID 46 (T): H 8.542 8.542 8.678 -0.136 RESID 47 (G): N 111.660 111.660 114.463 -2.803 RESID 47 (G): CA 44.883 44.883 44.330 0.553 RESID 47 (G): H 8.325 8.325 7.674 0.651 RESID 48 (E): N 120.153 120.153 120.605 -0.452 RESID 48 (E): HA 4.396 4.396 4.647 -0.251 RESID 48 (E): CA 55.704 55.704 56.126 -0.422 RESID 48 (E): CB 29.594 29.594 29.531 0.063 RESID 48 (E): H 8.437 8.437 8.514 -0.077 RESID 49 (M): N 120.146 120.146 123.259 -3.113 RESID 49 (M): HA 4.696 4.696 4.669 0.027 RESID 49 (M): CA 55.028 55.028 54.161 0.867 RESID 49 (M): CB 36.079 36.079 34.949 1.130 RESID 49 (M): H 8.390 8.390 8.039 0.351 RESID 50 (S): N 118.105 118.105 116.069 2.036 RESID 50 (S): HA 4.780 4.780 4.507 0.273 RESID 50 (S): CA 56.822 56.822 57.766 -0.944 RESID 50 (S): CB 62.631 62.631 62.551 0.080 RESID 50 (S): H 9.023 9.023 8.455 0.568 RESID 51 (P): HA 4.241 4.241 4.119 0.122 RESID 51 (P): CA 66.078 66.078 66.063 0.015 RESID 51 (P): CB 32.007 32.007 31.662 0.345 RESID 52 (L): N 117.624 117.624 116.582 1.042 RESID 52 (L): HA 4.112 4.112 4.123 -0.011 RESID 52 (L): CA 57.948 57.948 58.176 -0.228 RESID 52 (L): CB 41.592 41.592 40.308 1.284 RESID 52 (L): H 8.169 8.169 8.207 -0.038 RESID 53 (D): N 120.042 120.042 119.713 0.329 RESID 53 (D): HA 4.422 4.422 4.311 0.111 RESID 53 (D): CA 56.748 56.748 57.624 -0.876 RESID 53 (D): CB 39.840 39.840 40.179 -0.339 RESID 53 (D): H 7.515 7.515 8.500 -0.985 RESID 54 (A): N 123.542 123.542 123.045 0.497 RESID 54 (A): HA 4.210 4.210 3.939 0.271 RESID 54 (A): CA 54.800 54.800 55.165 -0.365 RESID 54 (A): CB 18.442 18.442 18.575 -0.133 RESID 54 (A): H 8.806 8.806 8.360 0.446 RESID 55 (R): N 117.281 117.281 118.130 -0.849 RESID 55 (R): HA 3.742 3.742 3.904 -0.162 RESID 55 (R): CA 60.301 60.301 59.977 0.324 RESID 55 (R): CB 30.267 30.267 29.985 0.282 RESID 55 (R): H 7.869 7.869 7.852 0.017 RESID 56 (E): N 116.048 116.048 118.713 -2.665 RESID 56 (E): HA 4.009 4.009 4.001 0.008 RESID 56 (E): CA 58.840 58.840 59.247 -0.407 RESID 56 (E): CB 28.690 28.690 28.992 -0.302 RESID 56 (E): H 7.638 7.638 8.294 -0.656 RESID 57 (D): N 120.238 120.238 120.697 -0.459 RESID 57 (D): HA 4.384 4.384 4.434 -0.050 RESID 57 (D): CA 57.474 57.474 57.234 0.240 RESID 57 (D): CB 42.532 42.532 40.898 1.635 RESID 57 (D): H 8.126 8.126 7.697 0.429 RESID 58 (L): N 117.410 117.410 119.684 -2.274 RESID 58 (L): HA 3.861 3.861 3.940 -0.079 RESID 58 (L): CA 57.596 57.596 58.121 -0.525 RESID 58 (L): CB 41.614 41.614 41.939 -0.325 RESID 58 (L): H 8.172 8.172 7.803 0.369 RESID 59 (I): N 118.841 118.841 119.287 -0.446 RESID 59 (I): HA 3.303 3.303 3.513 -0.210 RESID 59 (I): CA 65.757 65.757 65.753 0.004 RESID 59 (I): CB 37.563 37.563 37.563 -0.000 RESID 59 (I): H 8.028 8.028 8.452 -0.424 RESID 60 (K): N 119.525 119.525 120.383 -0.858 RESID 60 (K): HA 4.094 4.094 3.823 0.271 RESID 60 (K): CA 59.753 59.753 60.178 -0.425 RESID 60 (K): CB 32.135 32.135 32.318 -0.183 RESID 60 (K): H 7.895 7.895 8.055 -0.160 RESID 61 (K): N 119.257 119.257 118.498 0.759 RESID 61 (K): HA 3.987 3.987 4.055 -0.068 RESID 61 (K): CA 59.274 59.274 59.149 0.125 RESID 61 (K): CB 33.544 33.544 32.445 1.099 RESID 61 (K): H 8.086 8.086 7.945 0.141 RESID 62 (A): N 122.326 122.326 122.279 0.047 RESID 62 (A): HA 3.773 3.773 4.038 -0.265 RESID 62 (A): CA 55.037 55.037 55.103 -0.066 RESID 62 (A): CB 19.102 19.102 18.180 0.922 RESID 62 (A): H 8.489 8.489 8.051 0.438 RESID 63 (D): N 120.381 120.381 118.579 1.802 RESID 63 (D): HA 4.595 4.595 4.417 0.178 RESID 63 (D): CA 57.080 57.080 57.125 -0.045 RESID 63 (D): CB 39.029 39.029 41.167 -2.139 RESID 63 (D): H 8.855 8.855 8.193 0.662 RESID 64 (E): N 121.428 121.428 118.660 2.768 RESID 64 (E): HA 4.077 4.077 4.113 -0.036 RESID 64 (E): CA 58.895 58.895 58.252 0.643 RESID 64 (E): CB 29.124 29.124 29.408 -0.284 RESID 64 (E): H 8.053 8.053 7.910 0.143 RESID 65 (K): N 115.778 115.778 115.883 -0.105 RESID 65 (K): HA 4.320 4.320 4.323 -0.003 RESID 65 (K): CA 54.830 54.830 55.802 -0.972 RESID 65 (K): CB 33.019 33.019 32.772 0.247 RESID 65 (K): H 7.186 7.186 7.810 -0.624 RESID 66 (G): N 107.578 107.578 106.192 1.386 RESID 66 (G): CA 45.822 45.822 44.982 0.840 RESID 66 (G): H 7.873 7.873 7.738 0.135 RESID 67 (A): N 119.025 119.025 122.886 -3.861 RESID 67 (A): HA 4.022 4.022 4.182 -0.160 RESID 67 (A): CA 51.699 51.699 52.332 -0.633 RESID 67 (A): CB 21.210 21.210 19.537 1.673 RESID 67 (A): H 7.927 7.927 7.788 0.139 RESID 68 (D): N 116.686 116.686 122.724 -6.038 RESID 68 (D): HA 5.071 5.071 4.756 0.315 RESID 68 (D): CA 56.601 56.601 57.660 -1.059 RESID 68 (D): CB 45.008 45.008 42.368 2.640 RESID 68 (D): H 8.793 8.793 8.518 0.275 RESID 69 (V): N 118.623 118.623 118.493 0.130 RESID 69 (V): HA 5.130 5.130 4.440 0.690 RESID 69 (V): CA 60.430 60.430 61.164 -0.734 RESID 69 (V): CB 37.603 37.603 34.544 3.059 RESID 69 (V): H 8.076 8.076 7.967 0.109 RESID 70 (V): N 127.358 127.358 127.641 -0.283 RESID 70 (V): HA 4.560 4.560 4.111 0.449 RESID 70 (V): CA 59.943 59.943 61.741 -1.798 RESID 70 (V): CB 34.433 34.433 31.946 2.487 RESID 70 (V): H 8.724 8.724 8.762 -0.038 RESID 71 (V): N 126.739 126.739 128.288 -1.549 RESID 71 (V): HA 4.556 4.556 4.338 0.218 RESID 71 (V): CA 60.852 60.852 60.186 0.666 RESID 71 (V): CB 34.062 34.062 31.077 2.985 RESID 71 (V): H 8.891 8.891 8.561 0.330 RESID 72 (L): N 127.581 127.581 129.742 -2.161 RESID 72 (L): HA 4.448 4.448 4.273 0.175 RESID 72 (L): CA 55.720 55.720 55.357 0.363 RESID 72 (L): CB 41.631 41.631 39.770 1.861 RESID 72 (L): H 8.802 8.802 8.488 0.314 RESID 73 (T): N 114.207 114.207 116.631 -2.424 RESID 73 (T): HA 4.420 4.420 4.224 0.196 RESID 73 (T): CA 61.516 61.516 63.255 -1.739 RESID 73 (T): CB 69.462 69.462 69.134 0.328 RESID 73 (T): H 8.631 8.631 8.246 0.385 RESID 74 (S): N 116.164 116.164 118.341 -2.177 RESID 74 (S): HA 4.542 4.542 4.604 -0.062 RESID 74 (S): CA 58.066 58.066 56.702 1.364 RESID 74 (S): CB 63.962 63.962 64.881 -0.919 RESID 74 (S): H 8.137 8.137 7.848 0.289 RESID 75 (G): N 110.048 110.048 107.214 2.834 RESID 75 (G): CA 45.284 45.284 45.950 -0.666 RESID 75 (G): H 8.574 8.574 8.528 0.046 RESID 76 (Q): N 119.520 119.520 116.568 2.952 RESID 76 (Q): HA 4.499 4.499 3.932 0.567 RESID 76 (Q): CA 55.969 55.969 56.278 -0.309 RESID 76 (Q): CB 29.761 29.761 27.626 2.135 RESID 76 (Q): H 8.393 8.393 8.188 0.205 RESID 77 (T): N 113.213 113.213 113.314 -0.101 RESID 77 (T): HA 4.432 4.432 4.239 0.193 RESID 77 (T): CA 61.408 61.408 62.638 -1.230 RESID 77 (T): CB 69.786 69.786 68.376 1.410 RESID 77 (T): H 8.105 8.105 8.167 -0.062 RESID 78 (E): N 120.912 120.912 115.226 5.686 RESID 78 (E): HA 4.248 4.248 3.810 0.438 RESID 78 (E): CA 56.990 56.990 58.445 -1.455 RESID 78 (E): CB 29.789 29.789 28.069 1.720 RESID 78 (E): H 8.454 8.454 8.468 -0.014 RESID 79 (N): N 117.094 117.094 119.715 -2.621 RESID 79 (N): HA 4.605 4.605 4.655 -0.050 RESID 79 (N): CA 53.760 53.760 53.083 0.677 RESID 79 (N): CB 38.731 38.731 37.998 0.733 RESID 79 (N): H 8.329 8.329 8.031 0.298 RESID 80 (K): N 118.942 118.942 118.322 0.620 RESID 80 (K): HA 4.307 4.307 3.948 0.359 RESID 80 (K): CA 56.116 56.116 56.872 -0.756 RESID 80 (K): CB 33.378 33.378 29.674 3.704 RESID 80 (K): H 7.910 7.910 8.218 -0.308 RESID 81 (I): N 119.677 119.677 116.300 3.377 RESID 81 (I): HA 4.306 4.306 4.452 -0.146 RESID 81 (I): CA 60.526 60.526 59.744 0.782 RESID 81 (I): CB 40.050 40.050 38.651 1.399 RESID 81 (I): H 8.341 8.341 8.033 0.308 RESID 82 (H): N 121.812 121.812 124.340 -2.528 RESID 82 (H): HA 4.776 4.776 4.461 0.315 RESID 82 (H): CA 54.684 54.684 55.787 -1.103 RESID 82 (H): CB 28.930 28.930 30.015 -1.085 RESID 82 (H): H 8.472 8.472 8.776 -0.304 RESID 83 (G): N 111.641 111.641 108.257 3.384 RESID 83 (G): CA 45.124 45.124 44.847 0.277 RESID 83 (G): H 8.334 8.334 8.005 0.329 RESID 84 (T): N 112.460 112.460 121.097 -8.637 RESID 84 (T): HA 5.037 5.037 5.013 0.024 RESID 84 (T): CA 60.301 60.301 61.403 -1.102 RESID 84 (T): CB 72.048 72.048 71.637 0.411 RESID 84 (T): H 8.125 8.125 8.220 -0.095 RESID 85 (A): N 122.513 122.513 128.138 -5.625 RESID 85 (A): HA 4.959 4.959 5.196 -0.237 RESID 85 (A): CA 51.270 51.270 50.797 0.473 RESID 85 (A): CB 23.843 23.843 22.712 1.131 RESID 85 (A): H 8.841 8.841 8.979 -0.138 RESID 86 (D): N 121.651 121.651 125.071 -3.420 RESID 86 (D): HA 5.198 5.198 4.936 0.262 RESID 86 (D): CA 53.477 53.477 54.096 -0.619 RESID 86 (D): CB 43.329 43.329 42.130 1.199 RESID 86 (D): H 8.506 8.506 8.261 0.245 RESID 87 (I): N 111.376 111.376 118.422 -7.046 RESID 87 (I): HA 5.379 5.379 5.054 0.325 RESID 87 (I): CA 58.189 58.189 59.969 -1.780 RESID 87 (I): CB 41.389 41.389 39.426 1.963 RESID 87 (I): H 7.966 7.966 8.222 -0.256 RESID 88 (Y): N 118.138 118.138 125.233 -7.095 RESID 88 (Y): HA 5.443 5.443 5.282 0.161 RESID 88 (Y): CA 57.017 57.017 56.731 0.286 RESID 88 (Y): CB 44.174 44.174 43.377 0.797 RESID 88 (Y): H 8.754 8.754 9.062 -0.308 RESID 89 (K): N 123.705 123.705 121.704 2.001 RESID 89 (K): HA 5.177 5.177 5.088 0.089 RESID 89 (K): CA 54.466 54.466 54.108 0.358 RESID 89 (K): CB 37.138 37.138 35.393 1.745 RESID 89 (K): H 9.595 9.595 8.866 0.729 RESID 90 (K): N 129.328 129.328 128.266 1.062 RESID 90 (K): HA 3.820 3.820 4.508 -0.688 RESID 90 (K): CA 57.666 57.666 56.157 1.509 RESID 90 (K): CB 32.827 32.827 32.804 0.023 RESID 90 (K): H 10.195 10.195 8.962 1.233 RESID 91 (K): N 126.034 126.034 127.824 -1.790 RESID 91 (K): HA 4.110 4.110 4.192 -0.082 RESID 91 (K): CA 57.325 57.325 56.823 0.502 RESID 91 (K): CB 33.325 33.325 31.735 1.590 RESID 91 (K): H 8.459 8.459 8.050 0.409 RESID 92 (L): N 123.360 123.360 122.718 0.642 RESID 92 (L): HA 4.285 4.285 4.074 0.211 RESID 92 (L): CA 54.817 54.817 55.388 -0.571 RESID 92 (L): CB 42.315 42.315 40.380 1.935 RESID 92 (L): H 8.266 8.266 8.701 -0.435 RESID 93 (E): N 121.993 121.993 123.257 -1.264 RESID 93 (E): HA 4.224 4.224 4.096 0.128 RESID 93 (E): CA 55.832 55.832 58.328 -2.496 RESID 93 (E): CB 30.425 30.425 30.004 0.421 RESID 93 (E): H 8.311 8.311 9.044 -0.733 RESID 94 (H): N 119.802 119.802 117.391 2.411 RESID 94 (H): HA 4.636 4.636 4.581 0.055 RESID 94 (H): CA 55.059 55.059 56.197 -1.138 RESID 94 (H): CB 29.131 29.131 31.092 -1.961 RESID 94 (H): H 8.567 8.567 7.925 0.642 RESID 95 (H): N 119.430 119.430 118.478 0.952 RESID 95 (H): HA 4.637 4.637 4.605 0.032 RESID 95 (H): CA 55.174 55.174 56.459 -1.285 RESID 95 (H): CB 29.082 29.082 30.709 -1.627 RESID 95 (H): H 8.600 8.600 8.351 0.249 N HA C CA CB H RESID 24 (I): -1.438 0.572 0.266 -0.770 1.195 0.082 RESID 25 (M): -0.883 0.019 0.520 0.545 0.225 -0.112 RESID 26 (K): 1.302 0.032 0.431 0.791 0.083 0.587 RESID 27 (K): 0.715 -0.134 -1.091 0.898 0.206 0.655 RESID 28 (T): -6.766 0.082 ----- -2.354 -0.116 -0.250 RESID 29 (D): -1.683 0.107 ----- 0.033 -0.206 -0.894 RESID 30 (F): 3.195 -0.137 ----- -0.068 -0.145 0.318 RESID 31 (D): -2.456 -0.041 ----- -0.807 -0.645 0.268 RESID 32 (K): -2.777 0.081 ----- -0.480 0.924 -1.233 RESID 33 (V): -1.985 0.204 ----- -0.096 0.807 0.019 RESID 34 (A): -1.121 -0.285 ----- 0.242 1.202 -0.753 RESID 35 (S): -1.425 0.148 ----- -0.105 0.147 -0.281 RESID 36 (E): -0.474 0.045 ----- -0.392 -0.426 0.496 RESID 37 (Y): -0.149 -0.503 ----- 1.282 1.593 0.238 RESID 38 (T): -0.674 -0.033 ----- 0.567 0.615 0.574 RESID 39 (K): 0.290 0.232 ----- 1.010 0.614 0.563 RESID 40 (I): -0.332 0.119 ----- 0.718 0.832 0.411 RESID 41 (G): -0.846 ----- ----- -0.317 ----- -0.102 RESID 42 (T): -0.517 0.267 ----- -0.744 1.636 -0.018 RESID 43 (I): -3.265 0.074 ----- 0.831 1.591 0.151 RESID 44 (S): -2.308 0.040 ----- 1.090 0.735 0.135 RESID 45 (T): -9.440 -0.098 ----- -2.365 0.450 0.209 RESID 46 (T): -5.501 0.334 ----- -1.250 1.133 -0.136 RESID 47 (G): -2.803 ----- ----- 0.553 ----- 0.651 RESID 48 (E): -0.452 -0.251 ----- -0.422 0.063 -0.077 RESID 49 (M): -3.113 0.027 ----- 0.867 1.130 0.351 RESID 50 (S): 2.036 0.273 ----- -0.944 0.080 0.568 RESID 51 (P): ----- 0.122 ----- 0.015 0.345 ----- RESID 52 (L): 1.042 -0.011 ----- -0.228 1.284 -0.038 RESID 53 (D): 0.329 0.111 ----- -0.876 -0.339 -0.985 RESID 54 (A): 0.497 0.271 ----- -0.365 -0.133 0.446 RESID 55 (R): -0.849 -0.162 ----- 0.324 0.282 0.017 RESID 56 (E): -2.665 0.008 ----- -0.407 -0.302 -0.656 RESID 57 (D): -0.459 -0.050 ----- 0.240 1.635 0.429 RESID 58 (L): -2.274 -0.079 ----- -0.525 -0.325 0.369 RESID 59 (I): -0.446 -0.210 ----- 0.004 -0.000 -0.424 RESID 60 (K): -0.858 0.271 ----- -0.425 -0.183 -0.160 RESID 61 (K): 0.759 -0.068 ----- 0.125 1.099 0.141 RESID 62 (A): 0.047 -0.265 ----- -0.066 0.922 0.438 RESID 63 (D): 1.802 0.178 ----- -0.045 -2.139 0.662 RESID 64 (E): 2.768 -0.036 ----- 0.643 -0.284 0.143 RESID 65 (K): -0.105 -0.003 ----- -0.972 0.247 -0.624 RESID 66 (G): 1.386 ----- ----- 0.840 ----- 0.135 RESID 67 (A): -3.861 -0.160 ----- -0.633 1.673 0.139 RESID 68 (D): -6.038 0.315 ----- -1.059 2.640 0.275 RESID 69 (V): 0.130 0.690 ----- -0.734 3.059 0.109 RESID 70 (V): -0.283 0.449 ----- -1.798 2.487 -0.038 RESID 71 (V): -1.549 0.218 ----- 0.666 2.985 0.330 RESID 72 (L): -2.161 0.175 ----- 0.363 1.861 0.314 RESID 73 (T): -2.424 0.196 ----- -1.739 0.328 0.385 RESID 74 (S): -2.177 -0.062 ----- 1.364 -0.919 0.289 RESID 75 (G): 2.834 ----- ----- -0.666 ----- 0.046 RESID 76 (Q): 2.952 0.567 ----- -0.309 2.135 0.205 RESID 77 (T): -0.101 0.193 ----- -1.230 1.410 -0.062 RESID 78 (E): 5.686 0.438 ----- -1.455 1.720 -0.014 RESID 79 (N): -2.621 -0.050 ----- 0.677 0.733 0.298 RESID 80 (K): 0.620 0.359 ----- -0.756 3.704 -0.308 RESID 81 (I): 3.377 -0.146 ----- 0.782 1.399 0.308 RESID 82 (H): -2.528 0.315 ----- -1.103 -1.085 -0.304 RESID 83 (G): 3.384 ----- ----- 0.277 ----- 0.329 RESID 84 (T): -8.637 0.024 ----- -1.102 0.411 -0.095 RESID 85 (A): -5.625 -0.237 ----- 0.473 1.131 -0.138 RESID 86 (D): -3.420 0.262 ----- -0.619 1.199 0.245 RESID 87 (I): -7.046 0.325 ----- -1.780 1.963 -0.256 RESID 88 (Y): -7.095 0.161 ----- 0.286 0.797 -0.308 RESID 89 (K): 2.001 0.089 ----- 0.358 1.745 0.729 RESID 90 (K): 1.062 -0.688 ----- 1.509 0.023 1.233 RESID 91 (K): -1.790 -0.082 ----- 0.502 1.590 0.409 RESID 92 (L): 0.642 0.211 ----- -0.571 1.935 -0.435 RESID 93 (E): -1.264 0.128 ----- -2.496 0.421 -0.733 RESID 94 (H): 2.411 0.055 ----- -1.138 -1.961 0.642 RESID 95 (H): 0.952 0.032 ----- -1.285 -1.627 0.249 DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 72 Average Difference: 1.098 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 78 Average Difference: -0.103 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.735 ppm Count: 5 Average Difference: 0.173 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 73 Average Difference: 0.224 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 68 Average Difference: -0.712 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 72 Average Difference: -0.078 +/- 0.443 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 123.806 -5.977 RESID 23 (E): HA 4.713 4.713 4.606 0.107 RESID 23 (E): C 174.825 174.825 175.733 -0.908 RESID 23 (E): CA 54.363 54.363 54.290 0.073 RESID 23 (E): CB 32.640 32.640 30.775 1.865 RESID 23 (E): H 7.921 7.921 8.474 -0.553 RESID 24 (I): N 123.913 123.913 126.206 -2.293 RESID 24 (I): HA 4.871 4.871 4.177 0.694 RESID 24 (I): C 176.427 176.427 175.982 0.445 RESID 24 (I): CA 60.288 60.288 60.666 -0.378 RESID 24 (I): CB 38.258 38.258 36.552 1.706 RESID 24 (I): H 8.873 8.873 8.749 0.124 RESID 25 (M): N 127.256 127.256 128.278 -1.022 RESID 25 (M): HA 4.761 4.761 4.717 0.044 RESID 25 (M): C 175.735 175.735 175.081 0.654 RESID 25 (M): CA 54.339 54.339 54.368 -0.029 RESID 25 (M): CB 37.347 37.347 36.232 1.115 RESID 25 (M): H 8.727 8.727 8.779 -0.052 RESID 26 (K): N 123.671 123.671 123.327 0.344 RESID 26 (K): HA 4.315 4.315 4.361 -0.046 RESID 26 (K): C 178.259 178.259 177.461 0.798 RESID 26 (K): CA 56.725 56.725 56.665 0.060 RESID 26 (K): CB 32.963 32.963 33.171 -0.208 RESID 26 (K): H 9.189 9.189 8.762 0.427 RESID 27 (K): N 126.369 126.369 122.148 4.221 RESID 27 (K): HA 3.864 3.864 4.041 -0.177 RESID 27 (K): C 177.241 177.241 178.625 -1.384 RESID 27 (K): CA 60.587 60.587 59.612 0.975 RESID 27 (K): CB 32.359 32.359 32.098 0.261 RESID 27 (K): H 8.871 8.871 8.291 0.580 RESID 28 (T): N 107.099 107.099 113.340 -6.241 RESID 28 (T): HA 4.135 4.135 4.157 -0.022 RESID 28 (T): CA 64.757 64.757 66.948 -2.191 RESID 28 (T): CB 68.084 68.084 68.234 -0.150 RESID 28 (T): H 8.110 8.110 8.578 -0.468 RESID 29 (D): N 119.543 119.543 120.675 -1.132 RESID 29 (D): HA 4.586 4.586 4.478 0.108 RESID 29 (D): CA 56.656 56.656 57.009 -0.353 RESID 29 (D): CB 40.727 40.727 40.565 0.162 RESID 29 (D): H 6.779 6.779 7.691 -0.912 RESID 30 (F): N 123.437 123.437 121.687 1.750 RESID 30 (F): HA 3.936 3.936 4.162 -0.226 RESID 30 (F): CA 60.862 60.862 60.326 0.536 RESID 30 (F): CB 39.030 39.030 39.270 -0.240 RESID 30 (F): H 8.633 8.633 8.116 0.517 RESID 31 (D): N 117.040 117.040 118.940 -1.900 RESID 31 (D): HA 4.150 4.150 4.125 0.025 RESID 31 (D): CA 57.075 57.075 57.554 -0.479 RESID 31 (D): CB 39.986 39.986 39.937 0.049 RESID 31 (D): H 8.650 8.650 8.375 0.275 RESID 32 (K): N 114.800 114.800 119.067 -4.267 RESID 32 (K): HA 4.114 4.114 4.051 0.063 RESID 32 (K): CA 58.387 58.387 58.484 -0.097 RESID 32 (K): CB 33.255 33.255 32.298 0.957 RESID 32 (K): H 6.927 6.927 7.772 -0.845 RESID 33 (V): N 109.380 109.380 111.908 -2.528 RESID 33 (V): HA 4.619 4.619 4.412 0.207 RESID 33 (V): CA 60.060 60.060 60.141 -0.081 RESID 33 (V): CB 32.434 32.434 31.236 1.198 RESID 33 (V): H 7.404 7.404 7.444 -0.040 RESID 34 (A): N 124.530 124.530 126.154 -1.624 RESID 34 (A): HA 3.016 3.016 2.843 0.173 RESID 34 (A): CA 55.264 55.264 55.042 0.222 RESID 34 (A): CB 19.394 19.394 18.000 1.394 RESID 34 (A): H 6.714 6.714 7.593 -0.879 RESID 35 (S): N 110.547 110.547 111.725 -1.178 RESID 35 (S): HA 4.324 4.324 4.177 0.147 RESID 35 (S): CA 60.456 60.456 61.109 -0.653 RESID 35 (S): CB 62.536 62.536 62.588 -0.052 RESID 35 (S): H 8.121 8.121 8.487 -0.366 RESID 36 (E): N 119.216 119.216 117.997 1.219 RESID 36 (E): HA 4.273 4.273 4.292 -0.019 RESID 36 (E): CA 55.787 55.787 55.295 0.492 RESID 36 (E): CB 29.085 29.085 29.635 -0.550 RESID 36 (E): H 8.305 8.305 7.640 0.665 RESID 37 (Y): N 117.179 117.179 117.987 -0.808 RESID 37 (Y): HA 5.150 5.150 5.609 -0.459 RESID 37 (Y): CA 57.956 57.956 56.854 1.102 RESID 37 (Y): CB 44.240 44.240 42.459 1.781 RESID 37 (Y): H 7.922 7.922 7.832 0.090 RESID 38 (T): N 115.546 115.546 118.045 -2.499 RESID 38 (T): HA 4.843 4.843 4.838 0.005 RESID 38 (T): CA 60.454 60.454 59.961 0.493 RESID 38 (T): CB 71.300 71.300 70.540 0.760 RESID 38 (T): H 9.483 9.483 9.196 0.287 RESID 39 (K): N 130.415 130.415 130.453 -0.038 RESID 39 (K): HA 3.883 3.883 3.301 0.582 RESID 39 (K): CA 57.615 57.615 56.564 1.051 RESID 39 (K): CB 32.590 32.590 31.779 0.812 RESID 39 (K): H 9.290 9.290 8.784 0.506 RESID 40 (I): N 122.004 122.004 122.297 -0.293 RESID 40 (I): HA 4.558 4.558 4.401 0.157 RESID 40 (I): CA 61.052 61.052 60.529 0.523 RESID 40 (I): CB 39.357 39.357 38.637 0.720 RESID 40 (I): H 8.819 8.819 8.314 0.505 RESID 41 (G): N 107.582 107.582 108.414 -0.832 RESID 41 (G): CA 45.206 45.206 45.373 -0.167 RESID 41 (G): H 7.136 7.136 7.318 -0.182 RESID 42 (T): N 115.052 115.052 115.621 -0.569 RESID 42 (T): HA 5.237 5.237 4.726 0.511 RESID 42 (T): CA 60.959 60.959 61.836 -0.877 RESID 42 (T): CB 72.255 72.255 71.109 1.147 RESID 42 (T): H 8.218 8.218 8.295 -0.077 RESID 43 (I): N 118.029 118.029 121.631 -3.602 RESID 43 (I): HA 4.787 4.787 4.892 -0.105 RESID 43 (I): CA 59.552 59.552 59.328 0.224 RESID 43 (I): CB 42.701 42.701 40.707 1.994 RESID 43 (I): H 9.129 9.129 8.901 0.228 RESID 44 (S): N 113.484 113.484 114.919 -1.435 RESID 44 (S): HA 5.252 5.252 4.835 0.417 RESID 44 (S): CA 56.792 56.792 57.081 -0.290 RESID 44 (S): CB 66.063 66.063 66.394 -0.331 RESID 44 (S): H 8.335 8.335 8.289 0.046 RESID 45 (T): N 113.454 113.454 113.724 -0.270 RESID 45 (T): HA 4.555 4.555 4.927 -0.372 RESID 45 (T): CA 60.871 60.871 60.955 -0.084 RESID 45 (T): CB 70.060 70.060 69.807 0.253 RESID 45 (T): H 8.375 8.375 8.055 0.320 RESID 46 (T): N 117.848 117.848 116.153 1.695 RESID 46 (T): HA 4.401 4.401 4.227 0.174 RESID 46 (T): CA 62.097 62.097 63.960 -1.863 RESID 46 (T): CB 69.387 69.387 69.037 0.350 RESID 46 (T): H 8.542 8.542 8.573 -0.031 RESID 47 (G): N 111.660 111.660 109.171 2.489 RESID 47 (G): CA 44.883 44.883 45.038 -0.155 RESID 47 (G): H 8.325 8.325 7.372 0.953 RESID 48 (E): N 120.153 120.153 121.297 -1.144 RESID 48 (E): HA 4.396 4.396 4.508 -0.112 RESID 48 (E): CA 55.704 55.704 56.132 -0.428 RESID 48 (E): CB 29.594 29.594 29.066 0.528 RESID 48 (E): H 8.437 8.437 8.528 -0.091 RESID 49 (M): N 120.146 120.146 121.269 -1.123 RESID 49 (M): HA 4.696 4.696 4.637 0.059 RESID 49 (M): CA 55.028 55.028 54.333 0.695 RESID 49 (M): CB 36.079 36.079 35.002 1.077 RESID 49 (M): H 8.390 8.390 7.600 0.790 RESID 50 (S): N 118.105 118.105 118.007 0.098 RESID 50 (S): HA 4.780 4.780 4.416 0.364 RESID 50 (S): CA 56.822 56.822 57.347 -0.525 RESID 50 (S): CB 62.631 62.631 63.100 -0.469 RESID 50 (S): H 9.023 9.023 8.480 0.543 RESID 51 (P): HA 4.241 4.241 4.300 -0.059 RESID 51 (P): CA 66.078 66.078 65.769 0.309 RESID 51 (P): CB 32.007 32.007 31.861 0.146 RESID 52 (L): N 117.624 117.624 117.721 -0.097 RESID 52 (L): HA 4.112 4.112 3.969 0.143 RESID 52 (L): CA 57.948 57.948 58.116 -0.168 RESID 52 (L): CB 41.592 41.592 41.633 -0.042 RESID 52 (L): H 8.169 8.169 7.985 0.184 RESID 53 (D): N 120.042 120.042 118.810 1.232 RESID 53 (D): HA 4.422 4.422 4.297 0.125 RESID 53 (D): CA 56.748 56.748 57.508 -0.760 RESID 53 (D): CB 39.840 39.840 40.617 -0.777 RESID 53 (D): H 7.515 7.515 7.883 -0.368 RESID 54 (A): N 123.542 123.542 122.390 1.152 RESID 54 (A): HA 4.210 4.210 4.036 0.174 RESID 54 (A): CA 54.800 54.800 54.861 -0.062 RESID 54 (A): CB 18.442 18.442 18.582 -0.140 RESID 54 (A): H 8.806 8.806 8.125 0.681 RESID 55 (R): N 117.281 117.281 118.634 -1.353 RESID 55 (R): HA 3.742 3.742 3.866 -0.124 RESID 55 (R): CA 60.301 60.301 60.141 0.160 RESID 55 (R): CB 30.267 30.267 30.097 0.170 RESID 55 (R): H 7.869 7.869 8.138 -0.269 RESID 56 (E): N 116.048 116.048 118.043 -1.995 RESID 56 (E): HA 4.009 4.009 4.000 0.009 RESID 56 (E): CA 58.840 58.840 58.859 -0.019 RESID 56 (E): CB 28.690 28.690 28.824 -0.134 RESID 56 (E): H 7.638 7.638 8.140 -0.502 RESID 57 (D): N 120.238 120.238 120.820 -0.582 RESID 57 (D): HA 4.384 4.384 4.428 -0.044 RESID 57 (D): CA 57.474 57.474 57.129 0.345 RESID 57 (D): CB 42.532 42.532 40.869 1.663 RESID 57 (D): H 8.126 8.126 7.694 0.432 RESID 58 (L): N 117.410 117.410 119.162 -1.752 RESID 58 (L): HA 3.861 3.861 4.037 -0.176 RESID 58 (L): CA 57.596 57.596 57.641 -0.045 RESID 58 (L): CB 41.614 41.614 41.924 -0.310 RESID 58 (L): H 8.172 8.172 7.917 0.255 RESID 59 (I): N 118.841 118.841 120.646 -1.805 RESID 59 (I): HA 3.303 3.303 3.510 -0.207 RESID 59 (I): CA 65.757 65.757 65.846 -0.089 RESID 59 (I): CB 37.563 37.563 37.599 -0.036 RESID 59 (I): H 8.028 8.028 8.421 -0.393 RESID 60 (K): N 119.525 119.525 120.364 -0.839 RESID 60 (K): HA 4.094 4.094 3.900 0.194 RESID 60 (K): CA 59.753 59.753 60.110 -0.357 RESID 60 (K): CB 32.135 32.135 32.267 -0.132 RESID 60 (K): H 7.895 7.895 8.051 -0.156 RESID 61 (K): N 119.257 119.257 118.736 0.521 RESID 61 (K): HA 3.987 3.987 4.003 -0.016 RESID 61 (K): CA 59.274 59.274 59.320 -0.046 RESID 61 (K): CB 33.544 33.544 32.400 1.144 RESID 61 (K): H 8.086 8.086 7.925 0.161 RESID 62 (A): N 122.326 122.326 121.467 0.859 RESID 62 (A): HA 3.773 3.773 3.973 -0.200 RESID 62 (A): CA 55.037 55.037 55.198 -0.161 RESID 62 (A): CB 19.102 19.102 18.462 0.640 RESID 62 (A): H 8.489 8.489 7.986 0.503 RESID 63 (D): N 120.381 120.381 118.831 1.550 RESID 63 (D): HA 4.595 4.595 4.340 0.255 RESID 63 (D): CA 57.080 57.080 57.148 -0.068 RESID 63 (D): CB 39.029 39.029 41.178 -2.149 RESID 63 (D): H 8.855 8.855 8.290 0.565 RESID 64 (E): N 121.428 121.428 119.337 2.091 RESID 64 (E): HA 4.077 4.077 4.079 -0.002 RESID 64 (E): CA 58.895 58.895 58.621 0.274 RESID 64 (E): CB 29.124 29.124 29.626 -0.502 RESID 64 (E): H 8.053 8.053 7.822 0.231 RESID 65 (K): N 115.778 115.778 115.335 0.443 RESID 65 (K): HA 4.320 4.320 4.327 -0.007 RESID 65 (K): CA 54.830 54.830 55.382 -0.552 RESID 65 (K): CB 33.019 33.019 32.279 0.740 RESID 65 (K): H 7.186 7.186 7.753 -0.567 RESID 66 (G): N 107.578 107.578 107.048 0.530 RESID 66 (G): CA 45.822 45.822 45.514 0.308 RESID 66 (G): H 7.873 7.873 7.634 0.239 RESID 67 (A): N 119.025 119.025 122.654 -3.629 RESID 67 (A): HA 4.022 4.022 4.131 -0.109 RESID 67 (A): CA 51.699 51.699 52.540 -0.841 RESID 67 (A): CB 21.210 21.210 19.404 1.806 RESID 67 (A): H 7.927 7.927 7.752 0.175 RESID 68 (D): N 116.686 116.686 124.116 -7.430 RESID 68 (D): HA 5.071 5.071 4.591 0.480 RESID 68 (D): CA 56.601 56.601 58.408 -1.807 RESID 68 (D): CB 45.008 45.008 41.819 3.189 RESID 68 (D): H 8.793 8.793 8.506 0.287 RESID 69 (V): N 118.623 118.623 117.524 1.099 RESID 69 (V): HA 5.130 5.130 4.468 0.662 RESID 69 (V): CA 60.430 60.430 60.953 -0.523 RESID 69 (V): CB 37.603 37.603 35.061 2.542 RESID 69 (V): H 8.076 8.076 7.918 0.158 RESID 70 (V): N 127.358 127.358 126.521 0.837 RESID 70 (V): HA 4.560 4.560 4.271 0.289 RESID 70 (V): CA 59.943 59.943 61.351 -1.408 RESID 70 (V): CB 34.433 34.433 32.266 2.167 RESID 70 (V): H 8.724 8.724 8.848 -0.124 RESID 71 (V): N 126.739 126.739 128.662 -1.923 RESID 71 (V): HA 4.556 4.556 4.491 0.065 RESID 71 (V): CA 60.852 60.852 60.652 0.200 RESID 71 (V): CB 34.062 34.062 31.590 2.473 RESID 71 (V): H 8.891 8.891 8.607 0.284 RESID 72 (L): N 127.581 127.581 130.685 -3.104 RESID 72 (L): HA 4.448 4.448 4.385 0.063 RESID 72 (L): CA 55.720 55.720 54.958 0.762 RESID 72 (L): CB 41.631 41.631 40.070 1.561 RESID 72 (L): H 8.802 8.802 8.541 0.261 RESID 73 (T): N 114.207 114.207 115.593 -1.386 RESID 73 (T): HA 4.420 4.420 4.302 0.118 RESID 73 (T): CA 61.516 61.516 62.873 -1.357 RESID 73 (T): CB 69.462 69.462 69.584 -0.122 RESID 73 (T): H 8.631 8.631 8.361 0.270 RESID 74 (S): N 116.164 116.164 114.164 2.000 RESID 74 (S): HA 4.542 4.542 4.544 -0.002 RESID 74 (S): CA 58.066 58.066 57.304 0.762 RESID 74 (S): CB 63.962 63.962 64.222 -0.260 RESID 74 (S): H 8.137 8.137 7.577 0.560 RESID 75 (G): N 110.048 110.048 109.064 0.984 RESID 75 (G): CA 45.284 45.284 46.429 -1.145 RESID 75 (G): H 8.574 8.574 8.509 0.065 RESID 76 (Q): N 119.520 119.520 120.555 -1.035 RESID 76 (Q): HA 4.499 4.499 4.066 0.433 RESID 76 (Q): CA 55.969 55.969 58.094 -2.126 RESID 76 (Q): CB 29.761 29.761 27.787 1.974 RESID 76 (Q): H 8.393 8.393 8.500 -0.107 RESID 77 (T): N 113.213 113.213 113.009 0.204 RESID 77 (T): HA 4.432 4.432 4.200 0.232 RESID 77 (T): CA 61.408 61.408 63.178 -1.770 RESID 77 (T): CB 69.786 69.786 68.589 1.197 RESID 77 (T): H 8.105 8.105 7.781 0.324 RESID 78 (E): N 120.912 120.912 119.740 1.172 RESID 78 (E): HA 4.248 4.248 3.757 0.491 RESID 78 (E): CA 56.990 56.990 59.035 -2.045 RESID 78 (E): CB 29.789 29.789 28.131 1.658 RESID 78 (E): H 8.454 8.454 7.832 0.622 RESID 79 (N): N 117.094 117.094 121.804 -4.710 RESID 79 (N): HA 4.605 4.605 4.460 0.145 RESID 79 (N): CA 53.760 53.760 54.250 -0.490 RESID 79 (N): CB 38.731 38.731 38.010 0.721 RESID 79 (N): H 8.329 8.329 8.106 0.223 RESID 80 (K): N 118.942 118.942 116.860 2.082 RESID 80 (K): HA 4.307 4.307 3.922 0.385 RESID 80 (K): CA 56.116 56.116 56.894 -0.777 RESID 80 (K): CB 33.378 33.378 29.863 3.515 RESID 80 (K): H 7.910 7.910 8.214 -0.304 RESID 81 (I): N 119.677 119.677 116.187 3.490 RESID 81 (I): HA 4.306 4.306 4.020 0.286 RESID 81 (I): CA 60.526 60.526 60.664 -0.138 RESID 81 (I): CB 40.050 40.050 38.249 1.800 RESID 81 (I): H 8.341 8.341 7.486 0.855 RESID 82 (H): N 121.812 121.812 123.567 -1.755 RESID 82 (H): HA 4.776 4.776 4.404 0.372 RESID 82 (H): CA 54.684 54.684 56.789 -2.105 RESID 82 (H): CB 28.930 28.930 29.887 -0.957 RESID 82 (H): H 8.472 8.472 8.713 -0.241 RESID 83 (G): N 111.641 111.641 109.278 2.363 RESID 83 (G): CA 45.124 45.124 44.714 0.410 RESID 83 (G): H 8.334 8.334 7.219 1.115 RESID 84 (T): N 112.460 112.460 118.681 -6.221 RESID 84 (T): HA 5.037 5.037 4.846 0.191 RESID 84 (T): CA 60.301 60.301 61.849 -1.548 RESID 84 (T): CB 72.048 72.048 71.989 0.059 RESID 84 (T): H 8.125 8.125 7.946 0.179 RESID 85 (A): N 122.513 122.513 126.129 -3.616 RESID 85 (A): HA 4.959 4.959 5.168 -0.209 RESID 85 (A): CA 51.270 51.270 50.758 0.512 RESID 85 (A): CB 23.843 23.843 22.684 1.159 RESID 85 (A): H 8.841 8.841 8.934 -0.093 RESID 86 (D): N 121.651 121.651 124.731 -3.080 RESID 86 (D): HA 5.198 5.198 4.975 0.223 RESID 86 (D): CA 53.477 53.477 54.360 -0.883 RESID 86 (D): CB 43.329 43.329 42.526 0.803 RESID 86 (D): H 8.506 8.506 8.261 0.245 RESID 87 (I): N 111.376 111.376 118.390 -7.014 RESID 87 (I): HA 5.379 5.379 5.047 0.332 RESID 87 (I): CA 58.189 58.189 60.297 -2.108 RESID 87 (I): CB 41.389 41.389 39.018 2.371 RESID 87 (I): H 7.966 7.966 8.170 -0.204 RESID 88 (Y): N 118.138 118.138 125.966 -7.828 RESID 88 (Y): HA 5.443 5.443 5.530 -0.087 RESID 88 (Y): CA 57.017 57.017 56.235 0.782 RESID 88 (Y): CB 44.174 44.174 42.968 1.206 RESID 88 (Y): H 8.754 8.754 8.946 -0.192 RESID 89 (K): N 123.705 123.705 120.413 3.292 RESID 89 (K): HA 5.177 5.177 5.150 0.027 RESID 89 (K): CA 54.466 54.466 53.538 0.928 RESID 89 (K): CB 37.138 37.138 35.491 1.647 RESID 89 (K): H 9.595 9.595 8.870 0.725 RESID 90 (K): N 129.328 129.328 124.908 4.420 RESID 90 (K): HA 3.820 3.820 4.311 -0.491 RESID 90 (K): CA 57.666 57.666 56.669 0.997 RESID 90 (K): CB 32.827 32.827 32.988 -0.161 RESID 90 (K): H 10.195 10.195 8.820 1.375 RESID 91 (K): N 126.034 126.034 128.480 -2.446 RESID 91 (K): HA 4.110 4.110 4.261 -0.151 RESID 91 (K): CA 57.325 57.325 56.362 0.963 RESID 91 (K): CB 33.325 33.325 32.192 1.133 RESID 91 (K): H 8.459 8.459 8.120 0.339 RESID 92 (L): N 123.360 123.360 125.888 -2.528 RESID 92 (L): HA 4.285 4.285 4.375 -0.090 RESID 92 (L): CA 54.817 54.817 54.022 0.795 RESID 92 (L): CB 42.315 42.315 42.567 -0.252 RESID 92 (L): H 8.266 8.266 8.216 0.050 RESID 93 (E): N 121.993 121.993 124.950 -2.957 RESID 93 (E): HA 4.224 4.224 4.227 -0.003 RESID 93 (E): CA 55.832 55.832 57.031 -1.199 RESID 93 (E): CB 30.425 30.425 30.023 0.402 RESID 93 (E): H 8.311 8.311 8.561 -0.250 RESID 94 (H): N 119.802 119.802 119.645 0.157 RESID 94 (H): HA 4.636 4.636 4.608 0.028 RESID 94 (H): CA 55.059 55.059 56.205 -1.146 RESID 94 (H): CB 29.131 29.131 30.770 -1.639 RESID 94 (H): H 8.567 8.567 8.630 -0.063 RESID 95 (H): N 119.430 119.430 122.360 -2.930 RESID 95 (H): HA 4.637 4.637 4.824 -0.187 RESID 95 (H): CA 55.174 55.174 54.438 0.736 RESID 95 (H): CB 29.082 29.082 27.959 1.123 RESID 95 (H): H 8.600 8.600 8.663 -0.063 N HA C CA CB H RESID 24 (I): -2.293 0.694 0.445 -0.378 1.706 0.124 RESID 25 (M): -1.022 0.044 0.654 -0.029 1.115 -0.052 RESID 26 (K): 0.344 -0.046 0.798 0.060 -0.208 0.427 RESID 27 (K): 4.221 -0.177 -1.384 0.975 0.261 0.580 RESID 28 (T): -6.241 -0.022 ----- -2.191 -0.150 -0.468 RESID 29 (D): -1.132 0.108 ----- -0.353 0.162 -0.912 RESID 30 (F): 1.750 -0.226 ----- 0.536 -0.240 0.517 RESID 31 (D): -1.900 0.025 ----- -0.479 0.049 0.275 RESID 32 (K): -4.267 0.063 ----- -0.097 0.957 -0.845 RESID 33 (V): -2.528 0.207 ----- -0.081 1.198 -0.040 RESID 34 (A): -1.624 0.173 ----- 0.222 1.394 -0.879 RESID 35 (S): -1.178 0.147 ----- -0.653 -0.052 -0.366 RESID 36 (E): 1.219 -0.019 ----- 0.492 -0.550 0.665 RESID 37 (Y): -0.808 -0.459 ----- 1.102 1.781 0.090 RESID 38 (T): -2.499 0.005 ----- 0.493 0.760 0.287 RESID 39 (K): -0.038 0.582 ----- 1.051 0.812 0.506 RESID 40 (I): -0.293 0.157 ----- 0.523 0.720 0.505 RESID 41 (G): -0.832 ----- ----- -0.167 ----- -0.182 RESID 42 (T): -0.569 0.511 ----- -0.877 1.147 -0.077 RESID 43 (I): -3.602 -0.105 ----- 0.224 1.994 0.228 RESID 44 (S): -1.435 0.417 ----- -0.290 -0.331 0.046 RESID 45 (T): -0.270 -0.372 ----- -0.084 0.253 0.320 RESID 46 (T): 1.695 0.174 ----- -1.863 0.350 -0.031 RESID 47 (G): 2.489 ----- ----- -0.155 ----- 0.953 RESID 48 (E): -1.144 -0.112 ----- -0.428 0.528 -0.091 RESID 49 (M): -1.123 0.059 ----- 0.695 1.077 0.790 RESID 50 (S): 0.098 0.364 ----- -0.525 -0.469 0.543 RESID 51 (P): ----- -0.059 ----- 0.309 0.146 ----- RESID 52 (L): -0.097 0.143 ----- -0.168 -0.042 0.184 RESID 53 (D): 1.232 0.125 ----- -0.760 -0.777 -0.368 RESID 54 (A): 1.152 0.174 ----- -0.062 -0.140 0.681 RESID 55 (R): -1.353 -0.124 ----- 0.160 0.170 -0.269 RESID 56 (E): -1.995 0.009 ----- -0.019 -0.134 -0.502 RESID 57 (D): -0.582 -0.044 ----- 0.345 1.663 0.432 RESID 58 (L): -1.752 -0.176 ----- -0.045 -0.310 0.255 RESID 59 (I): -1.805 -0.207 ----- -0.089 -0.036 -0.393 RESID 60 (K): -0.839 0.194 ----- -0.357 -0.132 -0.156 RESID 61 (K): 0.521 -0.016 ----- -0.046 1.144 0.161 RESID 62 (A): 0.859 -0.200 ----- -0.161 0.640 0.503 RESID 63 (D): 1.550 0.255 ----- -0.068 -2.149 0.565 RESID 64 (E): 2.091 -0.002 ----- 0.274 -0.502 0.231 RESID 65 (K): 0.443 -0.007 ----- -0.552 0.740 -0.567 RESID 66 (G): 0.530 ----- ----- 0.308 ----- 0.239 RESID 67 (A): -3.629 -0.109 ----- -0.841 1.806 0.175 RESID 68 (D): -7.430 0.480 ----- -1.807 3.189 0.287 RESID 69 (V): 1.099 0.662 ----- -0.523 2.542 0.158 RESID 70 (V): 0.837 0.289 ----- -1.408 2.167 -0.124 RESID 71 (V): -1.923 0.065 ----- 0.200 2.473 0.284 RESID 72 (L): -3.104 0.063 ----- 0.762 1.561 0.261 RESID 73 (T): -1.386 0.118 ----- -1.357 -0.122 0.270 RESID 74 (S): 2.000 -0.002 ----- 0.762 -0.260 0.560 RESID 75 (G): 0.984 ----- ----- -1.145 ----- 0.065 RESID 76 (Q): -1.035 0.433 ----- -2.126 1.974 -0.107 RESID 77 (T): 0.204 0.232 ----- -1.770 1.197 0.324 RESID 78 (E): 1.172 0.491 ----- -2.045 1.658 0.622 RESID 79 (N): -4.710 0.145 ----- -0.490 0.721 0.223 RESID 80 (K): 2.082 0.385 ----- -0.777 3.515 -0.304 RESID 81 (I): 3.490 0.286 ----- -0.138 1.800 0.855 RESID 82 (H): -1.755 0.372 ----- -2.105 -0.957 -0.241 RESID 83 (G): 2.363 ----- ----- 0.410 ----- 1.115 RESID 84 (T): -6.221 0.191 ----- -1.548 0.059 0.179 RESID 85 (A): -3.616 -0.209 ----- 0.512 1.159 -0.093 RESID 86 (D): -3.080 0.223 ----- -0.883 0.803 0.245 RESID 87 (I): -7.014 0.332 ----- -2.108 2.371 -0.204 RESID 88 (Y): -7.828 -0.087 ----- 0.782 1.206 -0.192 RESID 89 (K): 3.292 0.027 ----- 0.928 1.647 0.725 RESID 90 (K): 4.420 -0.491 ----- 0.997 -0.161 1.375 RESID 91 (K): -2.446 -0.151 ----- 0.963 1.133 0.339 RESID 92 (L): -2.528 -0.090 ----- 0.795 -0.252 0.050 RESID 93 (E): -2.957 -0.003 ----- -1.199 0.402 -0.250 RESID 94 (H): 0.157 0.028 ----- -1.146 -1.639 -0.063 RESID 95 (H): -2.930 -0.187 ----- 0.736 1.123 -0.063 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 72 Average Difference: 0.979 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 78 Average Difference: -0.108 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 5 Average Difference: 0.079 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 73 Average Difference: 0.256 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 68 Average Difference: -0.699 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 72 Average Difference: -0.137 +/- 0.447 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 122.807 -4.978 RESID 23 (E): HA 4.713 4.713 4.662 0.051 RESID 23 (E): C 174.825 174.825 175.514 -0.689 RESID 23 (E): CA 54.363 54.363 54.565 -0.202 RESID 23 (E): CB 32.640 32.640 31.804 0.836 RESID 23 (E): H 7.921 7.921 8.195 -0.274 RESID 24 (I): N 123.913 123.913 123.003 0.910 RESID 24 (I): HA 4.871 4.871 4.954 -0.083 RESID 24 (I): C 176.427 176.427 176.561 -0.134 RESID 24 (I): CA 60.288 60.288 60.085 0.203 RESID 24 (I): CB 38.258 38.258 37.776 0.482 RESID 24 (I): H 8.873 8.873 8.653 0.220 RESID 25 (M): N 127.256 127.256 127.467 -0.211 RESID 25 (M): HA 4.761 4.761 4.870 -0.109 RESID 25 (M): C 175.735 175.735 174.118 1.617 RESID 25 (M): CA 54.339 54.339 54.281 0.058 RESID 25 (M): CB 37.347 37.347 36.897 0.450 RESID 25 (M): H 8.727 8.727 8.841 -0.114 RESID 26 (K): N 123.671 123.671 118.519 5.152 RESID 26 (K): HA 4.315 4.315 4.681 -0.366 RESID 26 (K): C 178.259 178.259 177.398 0.861 RESID 26 (K): CA 56.725 56.725 55.018 1.707 RESID 26 (K): CB 32.963 32.963 34.261 -1.298 RESID 26 (K): H 9.189 9.189 8.413 0.776 RESID 27 (K): N 126.369 126.369 122.257 4.112 RESID 27 (K): HA 3.864 3.864 3.991 -0.127 RESID 27 (K): C 177.241 177.241 178.407 -1.166 RESID 27 (K): CA 60.587 60.587 60.350 0.237 RESID 27 (K): CB 32.359 32.359 32.247 0.112 RESID 27 (K): H 8.871 8.871 9.038 -0.167 RESID 28 (T): N 107.099 107.099 114.199 -7.100 RESID 28 (T): HA 4.135 4.135 4.084 0.051 RESID 28 (T): CA 64.757 64.757 67.396 -2.639 RESID 28 (T): CB 68.084 68.084 68.011 0.073 RESID 28 (T): H 8.110 8.110 8.317 -0.207 RESID 29 (D): N 119.543 119.543 121.240 -1.697 RESID 29 (D): HA 4.586 4.586 4.425 0.161 RESID 29 (D): CA 56.656 56.656 57.136 -0.480 RESID 29 (D): CB 40.727 40.727 40.315 0.412 RESID 29 (D): H 6.779 6.779 8.443 -1.664 RESID 30 (F): N 123.437 123.437 119.167 4.270 RESID 30 (F): HA 3.936 3.936 4.225 -0.289 RESID 30 (F): CA 60.862 60.862 60.147 0.715 RESID 30 (F): CB 39.030 39.030 39.983 -0.953 RESID 30 (F): H 8.633 8.633 8.099 0.534 RESID 31 (D): N 117.040 117.040 120.378 -3.338 RESID 31 (D): HA 4.150 4.150 4.243 -0.093 RESID 31 (D): CA 57.075 57.075 57.622 -0.547 RESID 31 (D): CB 39.986 39.986 40.772 -0.786 RESID 31 (D): H 8.650 8.650 8.376 0.274 RESID 32 (K): N 114.800 114.800 119.152 -4.352 RESID 32 (K): HA 4.114 4.114 4.036 0.078 RESID 32 (K): CA 58.387 58.387 58.619 -0.232 RESID 32 (K): CB 33.255 33.255 32.702 0.553 RESID 32 (K): H 6.927 6.927 7.559 -0.632 RESID 33 (V): N 109.380 109.380 111.227 -1.847 RESID 33 (V): HA 4.619 4.619 4.505 0.114 RESID 33 (V): CA 60.060 60.060 60.499 -0.439 RESID 33 (V): CB 32.434 32.434 31.975 0.459 RESID 33 (V): H 7.404 7.404 7.431 -0.027 RESID 34 (A): N 124.530 124.530 125.392 -0.862 RESID 34 (A): HA 3.016 3.016 3.286 -0.270 RESID 34 (A): CA 55.264 55.264 55.096 0.168 RESID 34 (A): CB 19.394 19.394 18.358 1.036 RESID 34 (A): H 6.714 6.714 7.542 -0.828 RESID 35 (S): N 110.547 110.547 112.012 -1.465 RESID 35 (S): HA 4.324 4.324 4.079 0.245 RESID 35 (S): CA 60.456 60.456 60.893 -0.437 RESID 35 (S): CB 62.536 62.536 62.222 0.314 RESID 35 (S): H 8.121 8.121 8.419 -0.298 RESID 36 (E): N 119.216 119.216 118.317 0.899 RESID 36 (E): HA 4.273 4.273 4.177 0.096 RESID 36 (E): CA 55.787 55.787 56.393 -0.606 RESID 36 (E): CB 29.085 29.085 29.747 -0.662 RESID 36 (E): H 8.305 8.305 7.683 0.622 RESID 37 (Y): N 117.179 117.179 116.976 0.203 RESID 37 (Y): HA 5.150 5.150 5.297 -0.147 RESID 37 (Y): CA 57.956 57.956 57.118 0.838 RESID 37 (Y): CB 44.240 44.240 42.005 2.235 RESID 37 (Y): H 7.922 7.922 7.724 0.198 RESID 38 (T): N 115.546 115.546 117.250 -1.704 RESID 38 (T): HA 4.843 4.843 4.841 0.002 RESID 38 (T): CA 60.454 60.454 60.380 0.074 RESID 38 (T): CB 71.300 71.300 71.276 0.024 RESID 38 (T): H 9.483 9.483 9.311 0.172 RESID 39 (K): N 130.415 130.415 130.359 0.056 RESID 39 (K): HA 3.883 3.883 4.328 -0.445 RESID 39 (K): CA 57.615 57.615 56.434 1.181 RESID 39 (K): CB 32.590 32.590 32.430 0.160 RESID 39 (K): H 9.290 9.290 8.966 0.324 RESID 40 (I): N 122.004 122.004 122.519 -0.515 RESID 40 (I): HA 4.558 4.558 4.460 0.098 RESID 40 (I): CA 61.052 61.052 60.640 0.412 RESID 40 (I): CB 39.357 39.357 38.642 0.715 RESID 40 (I): H 8.819 8.819 8.462 0.357 RESID 41 (G): N 107.582 107.582 108.374 -0.792 RESID 41 (G): CA 45.206 45.206 45.427 -0.221 RESID 41 (G): H 7.136 7.136 7.260 -0.124 RESID 42 (T): N 115.052 115.052 115.548 -0.496 RESID 42 (T): HA 5.237 5.237 4.909 0.328 RESID 42 (T): CA 60.959 60.959 61.643 -0.684 RESID 42 (T): CB 72.255 72.255 70.460 1.795 RESID 42 (T): H 8.218 8.218 8.212 0.006 RESID 43 (I): N 118.029 118.029 122.912 -4.883 RESID 43 (I): HA 4.787 4.787 4.907 -0.120 RESID 43 (I): CA 59.552 59.552 58.934 0.618 RESID 43 (I): CB 42.701 42.701 41.327 1.375 RESID 43 (I): H 9.129 9.129 8.898 0.231 RESID 44 (S): N 113.484 113.484 115.349 -1.865 RESID 44 (S): HA 5.252 5.252 4.987 0.265 RESID 44 (S): CA 56.792 56.792 56.800 -0.008 RESID 44 (S): CB 66.063 66.063 66.350 -0.287 RESID 44 (S): H 8.335 8.335 8.222 0.113 RESID 45 (T): N 113.454 113.454 113.909 -0.455 RESID 45 (T): HA 4.555 4.555 4.584 -0.029 RESID 45 (T): CA 60.871 60.871 61.690 -0.819 RESID 45 (T): CB 70.060 70.060 69.844 0.216 RESID 45 (T): H 8.375 8.375 8.645 -0.270 RESID 46 (T): N 117.848 117.848 115.544 2.304 RESID 46 (T): HA 4.401 4.401 4.102 0.299 RESID 46 (T): CA 62.097 62.097 62.905 -0.808 RESID 46 (T): CB 69.387 69.387 67.740 1.647 RESID 46 (T): H 8.542 8.542 8.532 0.010 RESID 47 (G): N 111.660 111.660 114.081 -2.421 RESID 47 (G): CA 44.883 44.883 44.147 0.736 RESID 47 (G): H 8.325 8.325 7.653 0.672 RESID 48 (E): N 120.153 120.153 120.745 -0.592 RESID 48 (E): HA 4.396 4.396 4.498 -0.102 RESID 48 (E): CA 55.704 55.704 56.336 -0.632 RESID 48 (E): CB 29.594 29.594 29.912 -0.318 RESID 48 (E): H 8.437 8.437 8.365 0.072 RESID 49 (M): N 120.146 120.146 124.259 -4.113 RESID 49 (M): HA 4.696 4.696 4.680 0.016 RESID 49 (M): CA 55.028 55.028 53.792 1.236 RESID 49 (M): CB 36.079 36.079 35.958 0.121 RESID 49 (M): H 8.390 8.390 7.773 0.617 RESID 50 (S): N 118.105 118.105 117.330 0.775 RESID 50 (S): HA 4.780 4.780 4.468 0.312 RESID 50 (S): CA 56.822 56.822 57.593 -0.771 RESID 50 (S): CB 62.631 62.631 62.826 -0.195 RESID 50 (S): H 9.023 9.023 8.494 0.529 RESID 51 (P): HA 4.241 4.241 4.197 0.044 RESID 51 (P): CA 66.078 66.078 65.445 0.633 RESID 51 (P): CB 32.007 32.007 31.901 0.106 RESID 52 (L): N 117.624 117.624 117.390 0.234 RESID 52 (L): HA 4.112 4.112 4.058 0.054 RESID 52 (L): CA 57.948 57.948 57.486 0.462 RESID 52 (L): CB 41.592 41.592 40.566 1.026 RESID 52 (L): H 8.169 8.169 8.163 0.006 RESID 53 (D): N 120.042 120.042 119.750 0.292 RESID 53 (D): HA 4.422 4.422 4.377 0.045 RESID 53 (D): CA 56.748 56.748 57.298 -0.550 RESID 53 (D): CB 39.840 39.840 40.748 -0.908 RESID 53 (D): H 7.515 7.515 8.506 -0.991 RESID 54 (A): N 123.542 123.542 122.503 1.039 RESID 54 (A): HA 4.210 4.210 3.978 0.232 RESID 54 (A): CA 54.800 54.800 55.018 -0.218 RESID 54 (A): CB 18.442 18.442 18.526 -0.084 RESID 54 (A): H 8.806 8.806 8.114 0.692 RESID 55 (R): N 117.281 117.281 119.009 -1.728 RESID 55 (R): HA 3.742 3.742 3.928 -0.186 RESID 55 (R): CA 60.301 60.301 59.969 0.332 RESID 55 (R): CB 30.267 30.267 30.059 0.208 RESID 55 (R): H 7.869 7.869 7.998 -0.129 RESID 56 (E): N 116.048 116.048 118.114 -2.066 RESID 56 (E): HA 4.009 4.009 4.056 -0.047 RESID 56 (E): CA 58.840 58.840 58.623 0.217 RESID 56 (E): CB 28.690 28.690 28.874 -0.184 RESID 56 (E): H 7.638 7.638 7.883 -0.245 RESID 57 (D): N 120.238 120.238 121.136 -0.898 RESID 57 (D): HA 4.384 4.384 4.406 -0.022 RESID 57 (D): CA 57.474 57.474 57.400 0.074 RESID 57 (D): CB 42.532 42.532 40.922 1.610 RESID 57 (D): H 8.126 8.126 7.817 0.309 RESID 58 (L): N 117.410 117.410 119.379 -1.969 RESID 58 (L): HA 3.861 3.861 3.936 -0.075 RESID 58 (L): CA 57.596 57.596 57.842 -0.246 RESID 58 (L): CB 41.614 41.614 41.917 -0.303 RESID 58 (L): H 8.172 8.172 7.831 0.341 RESID 59 (I): N 118.841 118.841 119.824 -0.983 RESID 59 (I): HA 3.303 3.303 3.499 -0.196 RESID 59 (I): CA 65.757 65.757 65.875 -0.118 RESID 59 (I): CB 37.563 37.563 37.517 0.046 RESID 59 (I): H 8.028 8.028 8.650 -0.622 RESID 60 (K): N 119.525 119.525 119.940 -0.415 RESID 60 (K): HA 4.094 4.094 3.915 0.179 RESID 60 (K): CA 59.753 59.753 59.969 -0.216 RESID 60 (K): CB 32.135 32.135 32.256 -0.121 RESID 60 (K): H 7.895 7.895 7.989 -0.094 RESID 61 (K): N 119.257 119.257 118.542 0.715 RESID 61 (K): HA 3.987 3.987 4.023 -0.036 RESID 61 (K): CA 59.274 59.274 59.530 -0.256 RESID 61 (K): CB 33.544 33.544 32.379 1.165 RESID 61 (K): H 8.086 8.086 7.979 0.107 RESID 62 (A): N 122.326 122.326 121.703 0.623 RESID 62 (A): HA 3.773 3.773 4.043 -0.270 RESID 62 (A): CA 55.037 55.037 55.069 -0.032 RESID 62 (A): CB 19.102 19.102 18.207 0.895 RESID 62 (A): H 8.489 8.489 8.073 0.416 RESID 63 (D): N 120.381 120.381 118.830 1.551 RESID 63 (D): HA 4.595 4.595 4.433 0.162 RESID 63 (D): CA 57.080 57.080 57.427 -0.347 RESID 63 (D): CB 39.029 39.029 41.238 -2.209 RESID 63 (D): H 8.855 8.855 8.249 0.606 RESID 64 (E): N 121.428 121.428 119.043 2.385 RESID 64 (E): HA 4.077 4.077 4.116 -0.039 RESID 64 (E): CA 58.895 58.895 58.518 0.377 RESID 64 (E): CB 29.124 29.124 29.672 -0.548 RESID 64 (E): H 8.053 8.053 7.901 0.152 RESID 65 (K): N 115.778 115.778 116.234 -0.456 RESID 65 (K): HA 4.320 4.320 4.281 0.039 RESID 65 (K): CA 54.830 54.830 56.352 -1.522 RESID 65 (K): CB 33.019 33.019 33.014 0.005 RESID 65 (K): H 7.186 7.186 7.786 -0.600 RESID 66 (G): N 107.578 107.578 107.701 -0.123 RESID 66 (G): CA 45.822 45.822 44.892 0.929 RESID 66 (G): H 7.873 7.873 7.486 0.387 RESID 67 (A): N 119.025 119.025 122.153 -3.128 RESID 67 (A): HA 4.022 4.022 4.660 -0.638 RESID 67 (A): CA 51.699 51.699 50.456 1.243 RESID 67 (A): CB 21.210 21.210 21.711 -0.501 RESID 67 (A): H 7.927 7.927 7.651 0.276 RESID 68 (D): N 116.686 116.686 121.450 -4.764 RESID 68 (D): HA 5.071 5.071 5.043 0.028 RESID 68 (D): CA 56.601 56.601 57.053 -0.452 RESID 68 (D): CB 45.008 45.008 43.211 1.797 RESID 68 (D): H 8.793 8.793 8.544 0.249 RESID 69 (V): N 118.623 118.623 118.377 0.246 RESID 69 (V): HA 5.130 5.130 4.581 0.549 RESID 69 (V): CA 60.430 60.430 61.346 -0.916 RESID 69 (V): CB 37.603 37.603 34.534 3.069 RESID 69 (V): H 8.076 8.076 8.103 -0.027 RESID 70 (V): N 127.358 127.358 127.329 0.029 RESID 70 (V): HA 4.560 4.560 4.512 0.048 RESID 70 (V): CA 59.943 59.943 61.325 -1.382 RESID 70 (V): CB 34.433 34.433 32.580 1.853 RESID 70 (V): H 8.724 8.724 8.903 -0.179 RESID 71 (V): N 126.739 126.739 128.312 -1.573 RESID 71 (V): HA 4.556 4.556 4.533 0.023 RESID 71 (V): CA 60.852 60.852 60.693 0.159 RESID 71 (V): CB 34.062 34.062 32.723 1.339 RESID 71 (V): H 8.891 8.891 8.981 -0.090 RESID 72 (L): N 127.581 127.581 129.520 -1.939 RESID 72 (L): HA 4.448 4.448 4.467 -0.019 RESID 72 (L): CA 55.720 55.720 55.475 0.245 RESID 72 (L): CB 41.631 41.631 40.438 1.194 RESID 72 (L): H 8.802 8.802 8.561 0.241 RESID 73 (T): N 114.207 114.207 119.931 -5.724 RESID 73 (T): HA 4.420 4.420 4.358 0.062 RESID 73 (T): CA 61.516 61.516 62.965 -1.449 RESID 73 (T): CB 69.462 69.462 68.561 0.901 RESID 73 (T): H 8.631 8.631 8.468 0.163 RESID 74 (S): N 116.164 116.164 115.478 0.686 RESID 74 (S): HA 4.542 4.542 4.334 0.208 RESID 74 (S): CA 58.066 58.066 60.042 -1.976 RESID 74 (S): CB 63.962 63.962 63.493 0.469 RESID 74 (S): H 8.137 8.137 7.780 0.357 RESID 75 (G): N 110.048 110.048 110.941 -0.893 RESID 75 (G): CA 45.284 45.284 45.118 0.166 RESID 75 (G): H 8.574 8.574 7.698 0.876 RESID 76 (Q): N 119.520 119.520 118.903 0.617 RESID 76 (Q): HA 4.499 4.499 4.044 0.455 RESID 76 (Q): CA 55.969 55.969 56.187 -0.218 RESID 76 (Q): CB 29.761 29.761 28.430 1.331 RESID 76 (Q): H 8.393 8.393 7.903 0.490 RESID 77 (T): N 113.213 113.213 119.106 -5.893 RESID 77 (T): HA 4.432 4.432 4.488 -0.056 RESID 77 (T): CA 61.408 61.408 62.462 -1.054 RESID 77 (T): CB 69.786 69.786 69.367 0.419 RESID 77 (T): H 8.105 8.105 8.328 -0.223 RESID 78 (E): N 120.912 120.912 119.896 1.016 RESID 78 (E): HA 4.248 4.248 3.792 0.456 RESID 78 (E): CA 56.990 56.990 59.525 -2.535 RESID 78 (E): CB 29.789 29.789 28.032 1.757 RESID 78 (E): H 8.454 8.454 8.666 -0.212 RESID 79 (N): N 117.094 117.094 119.383 -2.289 RESID 79 (N): HA 4.605 4.605 4.605 0.000 RESID 79 (N): CA 53.760 53.760 54.860 -1.100 RESID 79 (N): CB 38.731 38.731 39.183 -0.452 RESID 79 (N): H 8.329 8.329 7.877 0.452 RESID 80 (K): N 118.942 118.942 118.334 0.608 RESID 80 (K): HA 4.307 4.307 4.521 -0.213 RESID 80 (K): CA 56.116 56.116 55.624 0.492 RESID 80 (K): CB 33.378 33.378 32.386 0.992 RESID 80 (K): H 7.910 7.910 7.822 0.088 RESID 81 (I): N 119.677 119.677 116.142 3.535 RESID 81 (I): HA 4.306 4.306 4.556 -0.250 RESID 81 (I): CA 60.526 60.526 59.481 1.045 RESID 81 (I): CB 40.050 40.050 40.384 -0.334 RESID 81 (I): H 8.341 8.341 7.729 0.612 RESID 82 (H): N 121.812 121.812 121.220 0.592 RESID 82 (H): HA 4.776 4.776 4.761 0.015 RESID 82 (H): CA 54.684 54.684 56.014 -1.331 RESID 82 (H): CB 28.930 28.930 31.535 -2.605 RESID 82 (H): H 8.472 8.472 8.848 -0.376 RESID 83 (G): N 111.641 111.641 107.787 3.854 RESID 83 (G): CA 45.124 45.124 44.826 0.298 RESID 83 (G): H 8.334 8.334 8.122 0.212 RESID 84 (T): N 112.460 112.460 118.752 -6.292 RESID 84 (T): HA 5.037 5.037 5.074 -0.037 RESID 84 (T): CA 60.301 60.301 61.450 -1.149 RESID 84 (T): CB 72.048 72.048 71.993 0.055 RESID 84 (T): H 8.125 8.125 8.107 0.018 RESID 85 (A): N 122.513 122.513 125.417 -2.904 RESID 85 (A): HA 4.959 4.959 5.009 -0.050 RESID 85 (A): CA 51.270 51.270 51.270 0.000 RESID 85 (A): CB 23.843 23.843 22.666 1.177 RESID 85 (A): H 8.841 8.841 9.070 -0.229 RESID 86 (D): N 121.651 121.651 124.317 -2.666 RESID 86 (D): HA 5.198 5.198 4.904 0.294 RESID 86 (D): CA 53.477 53.477 54.361 -0.883 RESID 86 (D): CB 43.329 43.329 42.134 1.195 RESID 86 (D): H 8.506 8.506 8.382 0.124 RESID 87 (I): N 111.376 111.376 117.160 -5.784 RESID 87 (I): HA 5.379 5.379 5.078 0.301 RESID 87 (I): CA 58.189 58.189 59.566 -1.377 RESID 87 (I): CB 41.389 41.389 39.607 1.782 RESID 87 (I): H 7.966 7.966 8.202 -0.236 RESID 88 (Y): N 118.138 118.138 124.243 -6.105 RESID 88 (Y): HA 5.443 5.443 5.415 0.028 RESID 88 (Y): CA 57.017 57.017 56.315 0.702 RESID 88 (Y): CB 44.174 44.174 42.661 1.513 RESID 88 (Y): H 8.754 8.754 8.972 -0.218 RESID 89 (K): N 123.705 123.705 120.851 2.854 RESID 89 (K): HA 5.177 5.177 5.186 -0.009 RESID 89 (K): CA 54.466 54.466 53.910 0.556 RESID 89 (K): CB 37.138 37.138 35.834 1.304 RESID 89 (K): H 9.595 9.595 9.090 0.505 RESID 90 (K): N 129.328 129.328 125.766 3.562 RESID 90 (K): HA 3.820 3.820 4.148 -0.328 RESID 90 (K): CA 57.666 57.666 56.697 0.969 RESID 90 (K): CB 32.827 32.827 33.112 -0.285 RESID 90 (K): H 10.195 10.195 8.891 1.304 RESID 91 (K): N 126.034 126.034 126.375 -0.341 RESID 91 (K): HA 4.110 4.110 4.234 -0.124 RESID 91 (K): CA 57.325 57.325 56.909 0.416 RESID 91 (K): CB 33.325 33.325 32.818 0.507 RESID 91 (K): H 8.459 8.459 7.944 0.515 RESID 92 (L): N 123.360 123.360 122.683 0.677 RESID 92 (L): HA 4.285 4.285 4.150 0.135 RESID 92 (L): CA 54.817 54.817 54.445 0.372 RESID 92 (L): CB 42.315 42.315 43.086 -0.771 RESID 92 (L): H 8.266 8.266 8.359 -0.093 RESID 93 (E): N 121.993 121.993 126.844 -4.851 RESID 93 (E): HA 4.224 4.224 3.975 0.249 RESID 93 (E): CA 55.832 55.832 56.462 -0.630 RESID 93 (E): CB 30.425 30.425 29.131 1.294 RESID 93 (E): H 8.311 8.311 8.592 -0.281 RESID 94 (H): N 119.802 119.802 126.042 -6.240 RESID 94 (H): HA 4.636 4.636 4.795 -0.159 RESID 94 (H): CA 55.059 55.059 55.372 -0.313 RESID 94 (H): CB 29.131 29.131 29.195 -0.064 RESID 94 (H): H 8.567 8.567 7.900 0.667 RESID 95 (H): N 119.430 119.430 118.317 1.113 RESID 95 (H): HA 4.637 4.637 4.318 0.319 RESID 95 (H): CA 55.174 55.174 56.343 -1.169 RESID 95 (H): CB 29.082 29.082 29.415 -0.333 RESID 95 (H): H 8.600 8.600 8.016 0.584 N HA C CA CB H RESID 24 (I): 0.910 -0.083 -0.134 0.203 0.482 0.220 RESID 25 (M): -0.211 -0.109 1.617 0.058 0.450 -0.114 RESID 26 (K): 5.152 -0.366 0.861 1.707 -1.298 0.776 RESID 27 (K): 4.112 -0.127 -1.166 0.237 0.112 -0.167 RESID 28 (T): -7.100 0.051 ----- -2.639 0.073 -0.207 RESID 29 (D): -1.697 0.161 ----- -0.480 0.412 -1.664 RESID 30 (F): 4.270 -0.289 ----- 0.715 -0.953 0.534 RESID 31 (D): -3.338 -0.093 ----- -0.547 -0.786 0.274 RESID 32 (K): -4.352 0.078 ----- -0.232 0.553 -0.632 RESID 33 (V): -1.847 0.114 ----- -0.439 0.459 -0.027 RESID 34 (A): -0.862 -0.270 ----- 0.168 1.036 -0.828 RESID 35 (S): -1.465 0.245 ----- -0.437 0.314 -0.298 RESID 36 (E): 0.899 0.096 ----- -0.606 -0.662 0.622 RESID 37 (Y): 0.203 -0.147 ----- 0.838 2.235 0.198 RESID 38 (T): -1.704 0.002 ----- 0.074 0.024 0.172 RESID 39 (K): 0.056 -0.445 ----- 1.181 0.160 0.324 RESID 40 (I): -0.515 0.098 ----- 0.412 0.715 0.357 RESID 41 (G): -0.792 ----- ----- -0.221 ----- -0.124 RESID 42 (T): -0.496 0.328 ----- -0.684 1.795 0.006 RESID 43 (I): -4.883 -0.120 ----- 0.618 1.375 0.231 RESID 44 (S): -1.865 0.265 ----- -0.008 -0.287 0.113 RESID 45 (T): -0.455 -0.029 ----- -0.819 0.216 -0.270 RESID 46 (T): 2.304 0.299 ----- -0.808 1.647 0.010 RESID 47 (G): -2.421 ----- ----- 0.736 ----- 0.672 RESID 48 (E): -0.592 -0.102 ----- -0.632 -0.318 0.072 RESID 49 (M): -4.113 0.016 ----- 1.236 0.121 0.617 RESID 50 (S): 0.775 0.312 ----- -0.771 -0.195 0.529 RESID 51 (P): ----- 0.044 ----- 0.633 0.106 ----- RESID 52 (L): 0.234 0.054 ----- 0.462 1.026 0.006 RESID 53 (D): 0.292 0.045 ----- -0.550 -0.908 -0.991 RESID 54 (A): 1.039 0.232 ----- -0.218 -0.084 0.692 RESID 55 (R): -1.728 -0.186 ----- 0.332 0.208 -0.129 RESID 56 (E): -2.066 -0.047 ----- 0.217 -0.184 -0.245 RESID 57 (D): -0.898 -0.022 ----- 0.074 1.610 0.309 RESID 58 (L): -1.969 -0.075 ----- -0.246 -0.303 0.341 RESID 59 (I): -0.983 -0.196 ----- -0.118 0.046 -0.622 RESID 60 (K): -0.415 0.179 ----- -0.216 -0.121 -0.094 RESID 61 (K): 0.715 -0.036 ----- -0.256 1.165 0.107 RESID 62 (A): 0.623 -0.270 ----- -0.032 0.895 0.416 RESID 63 (D): 1.551 0.162 ----- -0.347 -2.209 0.606 RESID 64 (E): 2.385 -0.039 ----- 0.377 -0.548 0.152 RESID 65 (K): -0.456 0.039 ----- -1.522 0.005 -0.600 RESID 66 (G): -0.123 ----- ----- 0.929 ----- 0.387 RESID 67 (A): -3.128 -0.638 ----- 1.243 -0.501 0.276 RESID 68 (D): -4.764 0.028 ----- -0.452 1.797 0.249 RESID 69 (V): 0.246 0.549 ----- -0.916 3.069 -0.027 RESID 70 (V): 0.029 0.048 ----- -1.382 1.853 -0.179 RESID 71 (V): -1.573 0.023 ----- 0.159 1.339 -0.090 RESID 72 (L): -1.939 -0.019 ----- 0.245 1.194 0.241 RESID 73 (T): -5.724 0.062 ----- -1.449 0.901 0.163 RESID 74 (S): 0.686 0.208 ----- -1.976 0.469 0.357 RESID 75 (G): -0.893 ----- ----- 0.166 ----- 0.876 RESID 76 (Q): 0.617 0.455 ----- -0.218 1.331 0.490 RESID 77 (T): -5.893 -0.056 ----- -1.054 0.419 -0.223 RESID 78 (E): 1.016 0.456 ----- -2.535 1.757 -0.212 RESID 79 (N): -2.289 0.000 ----- -1.100 -0.452 0.452 RESID 80 (K): 0.608 -0.213 ----- 0.492 0.992 0.088 RESID 81 (I): 3.535 -0.250 ----- 1.045 -0.334 0.612 RESID 82 (H): 0.592 0.015 ----- -1.331 -2.605 -0.376 RESID 83 (G): 3.854 ----- ----- 0.298 ----- 0.212 RESID 84 (T): -6.292 -0.037 ----- -1.149 0.055 0.018 RESID 85 (A): -2.904 -0.050 ----- 0.000 1.177 -0.229 RESID 86 (D): -2.666 0.294 ----- -0.883 1.195 0.124 RESID 87 (I): -5.784 0.301 ----- -1.377 1.782 -0.236 RESID 88 (Y): -6.105 0.028 ----- 0.702 1.513 -0.218 RESID 89 (K): 2.854 -0.009 ----- 0.556 1.304 0.505 RESID 90 (K): 3.562 -0.328 ----- 0.969 -0.285 1.304 RESID 91 (K): -0.341 -0.124 ----- 0.416 0.507 0.515 RESID 92 (L): 0.677 0.135 ----- 0.372 -0.771 -0.093 RESID 93 (E): -4.851 0.249 ----- -0.630 1.294 -0.281 RESID 94 (H): -6.240 -0.159 ----- -0.313 -0.064 0.667 RESID 95 (H): 1.113 0.319 ----- -1.169 -0.333 0.584 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 72 Average Difference: 0.956 +/- 2.782 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 78 Average Difference: -0.054 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 5 Average Difference: -0.098 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 73 Average Difference: 0.179 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 68 Average Difference: -0.409 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 72 Average Difference: -0.098 +/- 0.462 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 119.544 -1.715 RESID 23 (E): HA 4.713 4.713 4.681 0.032 RESID 23 (E): C 174.825 174.825 174.907 -0.082 RESID 23 (E): CA 54.363 54.363 54.373 -0.010 RESID 23 (E): CB 32.640 32.640 32.665 -0.025 RESID 23 (E): H 7.921 7.921 8.524 -0.603 RESID 24 (I): N 123.913 123.913 122.633 1.280 RESID 24 (I): HA 4.871 4.871 4.502 0.369 RESID 24 (I): C 176.427 176.427 176.010 0.417 RESID 24 (I): CA 60.288 60.288 60.576 -0.288 RESID 24 (I): CB 38.258 38.258 37.968 0.290 RESID 24 (I): H 8.873 8.873 8.735 0.138 RESID 25 (M): N 127.256 127.256 126.649 0.607 RESID 25 (M): HA 4.761 4.761 4.805 -0.044 RESID 25 (M): C 175.735 175.735 174.162 1.573 RESID 25 (M): CA 54.339 54.339 54.075 0.264 RESID 25 (M): CB 37.347 37.347 36.781 0.566 RESID 25 (M): H 8.727 8.727 8.860 -0.133 RESID 26 (K): N 123.671 123.671 120.409 3.262 RESID 26 (K): HA 4.315 4.315 4.554 -0.239 RESID 26 (K): C 178.259 178.259 177.315 0.944 RESID 26 (K): CA 56.725 56.725 55.421 1.304 RESID 26 (K): CB 32.963 32.963 33.966 -1.003 RESID 26 (K): H 9.189 9.189 8.556 0.633 RESID 27 (K): N 126.369 126.369 124.235 2.134 RESID 27 (K): HA 3.864 3.864 3.978 -0.114 RESID 27 (K): C 177.241 177.241 178.462 -1.221 RESID 27 (K): CA 60.587 60.587 59.433 1.154 RESID 27 (K): CB 32.359 32.359 32.030 0.329 RESID 27 (K): H 8.871 8.871 8.782 0.089 RESID 28 (T): N 107.099 107.099 111.722 -4.623 RESID 28 (T): HA 4.135 4.135 4.082 0.053 RESID 28 (T): CA 64.757 64.757 66.148 -1.391 RESID 28 (T): CB 68.084 68.084 68.657 -0.573 RESID 28 (T): H 8.110 8.110 8.332 -0.222 RESID 29 (D): N 119.543 119.543 120.382 -0.839 RESID 29 (D): HA 4.586 4.586 4.445 0.141 RESID 29 (D): CA 56.656 56.656 56.813 -0.158 RESID 29 (D): CB 40.727 40.727 40.849 -0.122 RESID 29 (D): H 6.779 6.779 7.709 -0.930 RESID 30 (F): N 123.437 123.437 120.499 2.938 RESID 30 (F): HA 3.936 3.936 4.069 -0.133 RESID 30 (F): CA 60.862 60.862 60.835 0.027 RESID 30 (F): CB 39.030 39.030 39.285 -0.255 RESID 30 (F): H 8.633 8.633 8.322 0.311 RESID 31 (D): N 117.040 117.040 119.548 -2.508 RESID 31 (D): HA 4.150 4.150 4.235 -0.085 RESID 31 (D): CA 57.075 57.075 57.642 -0.567 RESID 31 (D): CB 39.986 39.986 40.574 -0.588 RESID 31 (D): H 8.650 8.650 8.475 0.175 RESID 32 (K): N 114.800 114.800 118.166 -3.366 RESID 32 (K): HA 4.114 4.114 4.063 0.051 RESID 32 (K): CA 58.387 58.387 58.625 -0.238 RESID 32 (K): CB 33.255 33.255 32.589 0.666 RESID 32 (K): H 6.927 6.927 7.744 -0.817 RESID 33 (V): N 109.380 109.380 111.105 -1.725 RESID 33 (V): HA 4.619 4.619 4.437 0.182 RESID 33 (V): CA 60.060 60.060 60.535 -0.474 RESID 33 (V): CB 32.434 32.434 31.868 0.566 RESID 33 (V): H 7.404 7.404 7.456 -0.052 RESID 34 (A): N 124.530 124.530 125.255 -0.725 RESID 34 (A): HA 3.016 3.016 3.540 -0.524 RESID 34 (A): CA 55.264 55.264 54.970 0.294 RESID 34 (A): CB 19.394 19.394 18.221 1.173 RESID 34 (A): H 6.714 6.714 7.627 -0.913 RESID 35 (S): N 110.547 110.547 112.839 -2.292 RESID 35 (S): HA 4.324 4.324 4.147 0.177 RESID 35 (S): CA 60.456 60.456 61.438 -0.982 RESID 35 (S): CB 62.536 62.536 62.545 -0.009 RESID 35 (S): H 8.121 8.121 8.394 -0.273 RESID 36 (E): N 119.216 119.216 118.160 1.056 RESID 36 (E): HA 4.273 4.273 4.184 0.089 RESID 36 (E): CA 55.787 55.787 55.698 0.089 RESID 36 (E): CB 29.085 29.085 29.492 -0.408 RESID 36 (E): H 8.305 8.305 7.706 0.599 RESID 37 (Y): N 117.179 117.179 117.281 -0.102 RESID 37 (Y): HA 5.150 5.150 5.546 -0.396 RESID 37 (Y): CA 57.956 57.956 56.892 1.064 RESID 37 (Y): CB 44.240 44.240 42.578 1.662 RESID 37 (Y): H 7.922 7.922 7.668 0.254 RESID 38 (T): N 115.546 115.546 117.454 -1.908 RESID 38 (T): HA 4.843 4.843 4.803 0.040 RESID 38 (T): CA 60.454 60.454 60.530 -0.076 RESID 38 (T): CB 71.300 71.300 71.094 0.206 RESID 38 (T): H 9.483 9.483 9.341 0.142 RESID 39 (K): N 130.415 130.415 130.506 -0.091 RESID 39 (K): HA 3.883 3.883 3.676 0.207 RESID 39 (K): CA 57.615 57.615 56.373 1.242 RESID 39 (K): CB 32.590 32.590 31.828 0.762 RESID 39 (K): H 9.290 9.290 8.770 0.520 RESID 40 (I): N 122.004 122.004 122.605 -0.601 RESID 40 (I): HA 4.558 4.558 4.403 0.155 RESID 40 (I): CA 61.052 61.052 60.659 0.393 RESID 40 (I): CB 39.357 39.357 38.686 0.671 RESID 40 (I): H 8.819 8.819 8.360 0.459 RESID 41 (G): N 107.582 107.582 108.200 -0.618 RESID 41 (G): CA 45.206 45.206 45.488 -0.282 RESID 41 (G): H 7.136 7.136 7.349 -0.213 RESID 42 (T): N 115.052 115.052 115.179 -0.127 RESID 42 (T): HA 5.237 5.237 4.957 0.280 RESID 42 (T): CA 60.959 60.959 61.645 -0.686 RESID 42 (T): CB 72.255 72.255 70.672 1.583 RESID 42 (T): H 8.218 8.218 8.215 0.003 RESID 43 (I): N 118.029 118.029 122.256 -4.227 RESID 43 (I): HA 4.787 4.787 4.865 -0.078 RESID 43 (I): CA 59.552 59.552 59.099 0.453 RESID 43 (I): CB 42.701 42.701 41.206 1.495 RESID 43 (I): H 9.129 9.129 8.924 0.205 RESID 44 (S): N 113.484 113.484 115.230 -1.746 RESID 44 (S): HA 5.252 5.252 5.332 -0.080 RESID 44 (S): CA 56.792 56.792 57.020 -0.228 RESID 44 (S): CB 66.063 66.063 65.482 0.581 RESID 44 (S): H 8.335 8.335 8.271 0.064 RESID 45 (T): N 113.454 113.454 114.793 -1.339 RESID 45 (T): HA 4.555 4.555 4.606 -0.051 RESID 45 (T): CA 60.871 60.871 60.902 -0.031 RESID 45 (T): CB 70.060 70.060 69.797 0.263 RESID 45 (T): H 8.375 8.375 8.182 0.193 RESID 46 (T): N 117.848 117.848 119.330 -1.482 RESID 46 (T): HA 4.401 4.401 4.364 0.037 RESID 46 (T): CA 62.097 62.097 62.741 -0.644 RESID 46 (T): CB 69.387 69.387 68.283 1.104 RESID 46 (T): H 8.542 8.542 8.476 0.066 RESID 47 (G): N 111.660 111.660 115.432 -3.772 RESID 47 (G): CA 44.883 44.883 44.379 0.504 RESID 47 (G): H 8.325 8.325 8.102 0.223 RESID 48 (E): N 120.153 120.153 120.899 -0.746 RESID 48 (E): HA 4.396 4.396 4.471 -0.075 RESID 48 (E): CA 55.704 55.704 55.692 0.012 RESID 48 (E): CB 29.594 29.594 30.720 -1.126 RESID 48 (E): H 8.437 8.437 8.389 0.048 RESID 49 (M): N 120.146 120.146 122.039 -1.893 RESID 49 (M): HA 4.696 4.696 4.859 -0.163 RESID 49 (M): CA 55.028 55.028 53.120 1.908 RESID 49 (M): CB 36.079 36.079 33.046 3.033 RESID 49 (M): H 8.390 8.390 8.367 0.023 RESID 50 (S): N 118.105 118.105 116.829 1.276 RESID 50 (S): HA 4.780 4.780 4.976 -0.196 RESID 50 (S): CA 56.822 56.822 56.441 0.381 RESID 50 (S): CB 62.631 62.631 62.524 0.107 RESID 50 (S): H 9.023 9.023 8.407 0.616 RESID 51 (P): HA 4.241 4.241 4.258 -0.017 RESID 51 (P): CA 66.078 66.078 64.995 1.083 RESID 51 (P): CB 32.007 32.007 31.962 0.045 RESID 52 (L): N 117.624 117.624 119.275 -1.651 RESID 52 (L): HA 4.112 4.112 4.132 -0.020 RESID 52 (L): CA 57.948 57.948 57.879 0.069 RESID 52 (L): CB 41.592 41.592 40.818 0.774 RESID 52 (L): H 8.169 8.169 7.852 0.317 RESID 53 (D): N 120.042 120.042 119.974 0.068 RESID 53 (D): HA 4.422 4.422 4.531 -0.109 RESID 53 (D): CA 56.748 56.748 57.307 -0.559 RESID 53 (D): CB 39.840 39.840 40.951 -1.111 RESID 53 (D): H 7.515 7.515 7.731 -0.216 RESID 54 (A): N 123.542 123.542 122.848 0.694 RESID 54 (A): HA 4.210 4.210 3.979 0.231 RESID 54 (A): CA 54.800 54.800 55.105 -0.305 RESID 54 (A): CB 18.442 18.442 18.434 0.008 RESID 54 (A): H 8.806 8.806 8.082 0.724 RESID 55 (R): N 117.281 117.281 118.633 -1.352 RESID 55 (R): HA 3.742 3.742 3.889 -0.147 RESID 55 (R): CA 60.301 60.301 60.138 0.163 RESID 55 (R): CB 30.267 30.267 30.166 0.101 RESID 55 (R): H 7.869 7.869 8.014 -0.145 RESID 56 (E): N 116.048 116.048 118.647 -2.599 RESID 56 (E): HA 4.009 4.009 3.981 0.028 RESID 56 (E): CA 58.840 58.840 59.326 -0.486 RESID 56 (E): CB 28.690 28.690 29.302 -0.612 RESID 56 (E): H 7.638 7.638 7.997 -0.359 RESID 57 (D): N 120.238 120.238 120.718 -0.480 RESID 57 (D): HA 4.384 4.384 4.441 -0.057 RESID 57 (D): CA 57.474 57.474 57.312 0.162 RESID 57 (D): CB 42.532 42.532 40.911 1.621 RESID 57 (D): H 8.126 8.126 8.000 0.126 RESID 58 (L): N 117.410 117.410 119.521 -2.111 RESID 58 (L): HA 3.861 3.861 3.968 -0.107 RESID 58 (L): CA 57.596 57.596 57.761 -0.165 RESID 58 (L): CB 41.614 41.614 41.920 -0.306 RESID 58 (L): H 8.172 8.172 7.935 0.237 RESID 59 (I): N 118.841 118.841 120.395 -1.554 RESID 59 (I): HA 3.303 3.303 3.512 -0.209 RESID 59 (I): CA 65.757 65.757 65.954 -0.196 RESID 59 (I): CB 37.563 37.563 37.530 0.033 RESID 59 (I): H 8.028 8.028 8.598 -0.570 RESID 60 (K): N 119.525 119.525 120.341 -0.816 RESID 60 (K): HA 4.094 4.094 3.880 0.214 RESID 60 (K): CA 59.753 59.753 60.140 -0.387 RESID 60 (K): CB 32.135 32.135 32.344 -0.209 RESID 60 (K): H 7.895 7.895 7.951 -0.056 RESID 61 (K): N 119.257 119.257 118.593 0.664 RESID 61 (K): HA 3.987 3.987 4.258 -0.271 RESID 61 (K): CA 59.274 59.274 58.994 0.280 RESID 61 (K): CB 33.544 33.544 31.900 1.644 RESID 61 (K): H 8.086 8.086 8.092 -0.006 RESID 62 (A): N 122.326 122.326 121.736 0.590 RESID 62 (A): HA 3.773 3.773 3.996 -0.223 RESID 62 (A): CA 55.037 55.037 55.184 -0.147 RESID 62 (A): CB 19.102 19.102 18.174 0.928 RESID 62 (A): H 8.489 8.489 7.922 0.567 RESID 63 (D): N 120.381 120.381 118.673 1.708 RESID 63 (D): HA 4.595 4.595 4.548 0.047 RESID 63 (D): CA 57.080 57.080 57.095 -0.015 RESID 63 (D): CB 39.029 39.029 41.143 -2.114 RESID 63 (D): H 8.855 8.855 8.199 0.656 RESID 64 (E): N 121.428 121.428 119.293 2.135 RESID 64 (E): HA 4.077 4.077 4.057 0.020 RESID 64 (E): CA 58.895 58.895 58.597 0.298 RESID 64 (E): CB 29.124 29.124 29.789 -0.665 RESID 64 (E): H 8.053 8.053 7.983 0.070 RESID 65 (K): N 115.778 115.778 116.484 -0.706 RESID 65 (K): HA 4.320 4.320 4.309 0.011 RESID 65 (K): CA 54.830 54.830 56.230 -1.400 RESID 65 (K): CB 33.019 33.019 32.352 0.666 RESID 65 (K): H 7.186 7.186 7.894 -0.708 RESID 66 (G): N 107.578 107.578 104.833 2.745 RESID 66 (G): CA 45.822 45.822 44.900 0.922 RESID 66 (G): H 7.873 7.873 7.346 0.527 RESID 67 (A): N 119.025 119.025 123.006 -3.981 RESID 67 (A): HA 4.022 4.022 4.216 -0.194 RESID 67 (A): CA 51.699 51.699 52.370 -0.671 RESID 67 (A): CB 21.210 21.210 19.533 1.677 RESID 67 (A): H 7.927 7.927 7.801 0.126 RESID 68 (D): N 116.686 116.686 122.687 -6.001 RESID 68 (D): HA 5.071 5.071 4.730 0.341 RESID 68 (D): CA 56.601 56.601 57.591 -0.990 RESID 68 (D): CB 45.008 45.008 42.288 2.720 RESID 68 (D): H 8.793 8.793 8.475 0.318 RESID 69 (V): N 118.623 118.623 118.112 0.511 RESID 69 (V): HA 5.130 5.130 4.457 0.673 RESID 69 (V): CA 60.430 60.430 61.108 -0.678 RESID 69 (V): CB 37.603 37.603 35.454 2.149 RESID 69 (V): H 8.076 8.076 8.074 0.002 RESID 70 (V): N 127.358 127.358 125.359 1.999 RESID 70 (V): HA 4.560 4.560 4.256 0.304 RESID 70 (V): CA 59.943 59.943 61.086 -1.143 RESID 70 (V): CB 34.433 34.433 32.819 1.614 RESID 70 (V): H 8.724 8.724 8.936 -0.212 RESID 71 (V): N 126.739 126.739 128.225 -1.486 RESID 71 (V): HA 4.556 4.556 4.212 0.344 RESID 71 (V): CA 60.852 60.852 60.845 0.007 RESID 71 (V): CB 34.062 34.062 30.319 3.743 RESID 71 (V): H 8.891 8.891 8.584 0.307 RESID 72 (L): N 127.581 127.581 129.238 -1.657 RESID 72 (L): HA 4.448 4.448 4.139 0.309 RESID 72 (L): CA 55.720 55.720 56.253 -0.533 RESID 72 (L): CB 41.631 41.631 41.348 0.283 RESID 72 (L): H 8.802 8.802 8.424 0.378 RESID 73 (T): N 114.207 114.207 115.873 -1.666 RESID 73 (T): HA 4.420 4.420 4.422 -0.002 RESID 73 (T): CA 61.516 61.516 62.817 -1.301 RESID 73 (T): CB 69.462 69.462 70.204 -0.742 RESID 73 (T): H 8.631 8.631 8.282 0.349 RESID 74 (S): N 116.164 116.164 117.640 -1.476 RESID 74 (S): HA 4.542 4.542 4.478 0.064 RESID 74 (S): CA 58.066 58.066 57.059 1.007 RESID 74 (S): CB 63.962 63.962 63.056 0.907 RESID 74 (S): H 8.137 8.137 7.905 0.232 RESID 75 (G): N 110.048 110.048 109.784 0.264 RESID 75 (G): CA 45.284 45.284 45.248 0.036 RESID 75 (G): H 8.574 8.574 7.831 0.743 RESID 76 (Q): N 119.520 119.520 117.584 1.936 RESID 76 (Q): HA 4.499 4.499 4.341 0.158 RESID 76 (Q): CA 55.969 55.969 55.970 -0.001 RESID 76 (Q): CB 29.761 29.761 29.732 0.029 RESID 76 (Q): H 8.393 8.393 7.802 0.591 RESID 77 (T): N 113.213 113.213 113.705 -0.492 RESID 77 (T): HA 4.432 4.432 4.072 0.360 RESID 77 (T): CA 61.408 61.408 63.467 -2.059 RESID 77 (T): CB 69.786 69.786 68.925 0.861 RESID 77 (T): H 8.105 8.105 7.823 0.282 RESID 78 (E): N 120.912 120.912 122.406 -1.494 RESID 78 (E): HA 4.248 4.248 3.972 0.276 RESID 78 (E): CA 56.990 56.990 57.133 -0.143 RESID 78 (E): CB 29.789 29.789 28.922 0.866 RESID 78 (E): H 8.454 8.454 8.468 -0.014 RESID 79 (N): N 117.094 117.094 119.846 -2.752 RESID 79 (N): HA 4.605 4.605 4.697 -0.092 RESID 79 (N): CA 53.760 53.760 54.204 -0.444 RESID 79 (N): CB 38.731 38.731 39.864 -1.133 RESID 79 (N): H 8.329 8.329 8.723 -0.394 RESID 80 (K): N 118.942 118.942 121.607 -2.665 RESID 80 (K): HA 4.307 4.307 4.615 -0.308 RESID 80 (K): CA 56.116 56.116 56.143 -0.027 RESID 80 (K): CB 33.378 33.378 32.672 0.706 RESID 80 (K): H 7.910 7.910 8.146 -0.236 RESID 81 (I): N 119.677 119.677 119.227 0.450 RESID 81 (I): HA 4.306 4.306 4.534 -0.228 RESID 81 (I): CA 60.526 60.526 59.548 0.978 RESID 81 (I): CB 40.050 40.050 41.109 -1.060 RESID 81 (I): H 8.341 8.341 8.641 -0.300 RESID 82 (H): N 121.812 121.812 115.164 6.648 RESID 82 (H): HA 4.776 4.776 4.707 0.069 RESID 82 (H): CA 54.684 54.684 55.407 -0.723 RESID 82 (H): CB 28.930 28.930 30.810 -1.880 RESID 82 (H): H 8.472 8.472 8.205 0.267 RESID 83 (G): N 111.641 111.641 110.715 0.926 RESID 83 (G): CA 45.124 45.124 45.948 -0.824 RESID 83 (G): H 8.334 8.334 8.384 -0.050 RESID 84 (T): N 112.460 112.460 117.080 -4.620 RESID 84 (T): HA 5.037 5.037 4.883 0.154 RESID 84 (T): CA 60.301 60.301 62.106 -1.805 RESID 84 (T): CB 72.048 72.048 70.717 1.331 RESID 84 (T): H 8.125 8.125 7.607 0.518 RESID 85 (A): N 122.513 122.513 127.418 -4.905 RESID 85 (A): HA 4.959 4.959 5.027 -0.068 RESID 85 (A): CA 51.270 51.270 50.825 0.445 RESID 85 (A): CB 23.843 23.843 22.878 0.965 RESID 85 (A): H 8.841 8.841 8.914 -0.073 RESID 86 (D): N 121.651 121.651 123.939 -2.288 RESID 86 (D): HA 5.198 5.198 4.932 0.266 RESID 86 (D): CA 53.477 53.477 54.748 -1.271 RESID 86 (D): CB 43.329 43.329 42.238 1.091 RESID 86 (D): H 8.506 8.506 8.252 0.254 RESID 87 (I): N 111.376 111.376 118.283 -6.907 RESID 87 (I): HA 5.379 5.379 5.068 0.311 RESID 87 (I): CA 58.189 58.189 59.744 -1.555 RESID 87 (I): CB 41.389 41.389 40.024 1.365 RESID 87 (I): H 7.966 7.966 8.364 -0.398 RESID 88 (Y): N 118.138 118.138 125.591 -7.453 RESID 88 (Y): HA 5.443 5.443 5.357 0.086 RESID 88 (Y): CA 57.017 57.017 56.369 0.648 RESID 88 (Y): CB 44.174 44.174 43.066 1.108 RESID 88 (Y): H 8.754 8.754 9.030 -0.276 RESID 89 (K): N 123.705 123.705 120.276 3.429 RESID 89 (K): HA 5.177 5.177 5.171 0.006 RESID 89 (K): CA 54.466 54.466 54.407 0.059 RESID 89 (K): CB 37.138 37.138 36.355 0.783 RESID 89 (K): H 9.595 9.595 9.021 0.574 RESID 90 (K): N 129.328 129.328 123.735 5.593 RESID 90 (K): HA 3.820 3.820 4.480 -0.660 RESID 90 (K): CA 57.666 57.666 56.254 1.412 RESID 90 (K): CB 32.827 32.827 33.633 -0.806 RESID 90 (K): H 10.195 10.195 8.635 1.560 RESID 91 (K): N 126.034 126.034 125.123 0.911 RESID 91 (K): HA 4.110 4.110 4.337 -0.227 RESID 91 (K): CA 57.325 57.325 55.248 2.077 RESID 91 (K): CB 33.325 33.325 33.680 -0.355 RESID 91 (K): H 8.459 8.459 8.278 0.181 RESID 92 (L): N 123.360 123.360 125.358 -1.998 RESID 92 (L): HA 4.285 4.285 4.318 -0.033 RESID 92 (L): CA 54.817 54.817 55.092 -0.275 RESID 92 (L): CB 42.315 42.315 41.972 0.343 RESID 92 (L): H 8.266 8.266 8.531 -0.265 RESID 93 (E): N 121.993 121.993 127.636 -5.643 RESID 93 (E): HA 4.224 4.224 4.522 -0.298 RESID 93 (E): CA 55.832 55.832 55.612 0.220 RESID 93 (E): CB 30.425 30.425 30.442 -0.017 RESID 93 (E): H 8.311 8.311 8.563 -0.252 RESID 94 (H): N 119.802 119.802 127.030 -7.228 RESID 94 (H): HA 4.636 4.636 4.704 -0.068 RESID 94 (H): CA 55.059 55.059 56.897 -1.837 RESID 94 (H): CB 29.131 29.131 28.948 0.183 RESID 94 (H): H 8.567 8.567 8.822 -0.255 RESID 95 (H): N 119.430 119.430 125.231 -5.801 RESID 95 (H): HA 4.637 4.637 4.570 0.067 RESID 95 (H): CA 55.174 55.174 56.488 -1.314 RESID 95 (H): CB 29.082 29.082 31.272 -2.190 RESID 95 (H): H 8.600 8.600 8.099 0.501 N HA C CA CB H RESID 24 (I): 1.280 0.369 0.417 -0.288 0.290 0.138 RESID 25 (M): 0.607 -0.044 1.573 0.264 0.566 -0.133 RESID 26 (K): 3.262 -0.239 0.944 1.304 -1.003 0.633 RESID 27 (K): 2.134 -0.114 -1.221 1.154 0.329 0.089 RESID 28 (T): -4.623 0.053 ----- -1.391 -0.573 -0.222 RESID 29 (D): -0.839 0.141 ----- -0.158 -0.122 -0.930 RESID 30 (F): 2.938 -0.133 ----- 0.027 -0.255 0.311 RESID 31 (D): -2.508 -0.085 ----- -0.567 -0.588 0.175 RESID 32 (K): -3.366 0.051 ----- -0.238 0.666 -0.817 RESID 33 (V): -1.725 0.182 ----- -0.474 0.566 -0.052 RESID 34 (A): -0.725 -0.524 ----- 0.294 1.173 -0.913 RESID 35 (S): -2.292 0.177 ----- -0.982 -0.009 -0.273 RESID 36 (E): 1.056 0.089 ----- 0.089 -0.408 0.599 RESID 37 (Y): -0.102 -0.396 ----- 1.064 1.662 0.254 RESID 38 (T): -1.908 0.040 ----- -0.076 0.206 0.142 RESID 39 (K): -0.091 0.207 ----- 1.242 0.762 0.520 RESID 40 (I): -0.601 0.155 ----- 0.393 0.671 0.459 RESID 41 (G): -0.618 ----- ----- -0.282 ----- -0.213 RESID 42 (T): -0.127 0.280 ----- -0.686 1.583 0.003 RESID 43 (I): -4.227 -0.078 ----- 0.453 1.495 0.205 RESID 44 (S): -1.746 -0.080 ----- -0.228 0.581 0.064 RESID 45 (T): -1.339 -0.051 ----- -0.031 0.263 0.193 RESID 46 (T): -1.482 0.037 ----- -0.644 1.104 0.066 RESID 47 (G): -3.772 ----- ----- 0.504 ----- 0.223 RESID 48 (E): -0.746 -0.075 ----- 0.012 -1.126 0.048 RESID 49 (M): -1.893 -0.163 ----- 1.908 3.033 0.023 RESID 50 (S): 1.276 -0.196 ----- 0.381 0.107 0.616 RESID 51 (P): ----- -0.017 ----- 1.083 0.045 ----- RESID 52 (L): -1.651 -0.020 ----- 0.069 0.774 0.317 RESID 53 (D): 0.068 -0.109 ----- -0.559 -1.111 -0.216 RESID 54 (A): 0.694 0.231 ----- -0.305 0.008 0.724 RESID 55 (R): -1.352 -0.147 ----- 0.163 0.101 -0.145 RESID 56 (E): -2.599 0.028 ----- -0.486 -0.612 -0.359 RESID 57 (D): -0.480 -0.057 ----- 0.162 1.621 0.126 RESID 58 (L): -2.111 -0.107 ----- -0.165 -0.306 0.237 RESID 59 (I): -1.554 -0.209 ----- -0.196 0.033 -0.570 RESID 60 (K): -0.816 0.214 ----- -0.387 -0.209 -0.056 RESID 61 (K): 0.664 -0.271 ----- 0.280 1.644 -0.006 RESID 62 (A): 0.590 -0.223 ----- -0.147 0.928 0.567 RESID 63 (D): 1.708 0.047 ----- -0.015 -2.114 0.656 RESID 64 (E): 2.135 0.020 ----- 0.298 -0.665 0.070 RESID 65 (K): -0.706 0.011 ----- -1.400 0.666 -0.708 RESID 66 (G): 2.745 ----- ----- 0.922 ----- 0.527 RESID 67 (A): -3.981 -0.194 ----- -0.671 1.677 0.126 RESID 68 (D): -6.001 0.341 ----- -0.990 2.720 0.318 RESID 69 (V): 0.511 0.673 ----- -0.678 2.149 0.002 RESID 70 (V): 1.999 0.304 ----- -1.143 1.614 -0.212 RESID 71 (V): -1.486 0.344 ----- 0.007 3.743 0.307 RESID 72 (L): -1.657 0.309 ----- -0.533 0.283 0.378 RESID 73 (T): -1.666 -0.002 ----- -1.301 -0.742 0.349 RESID 74 (S): -1.476 0.064 ----- 1.007 0.907 0.232 RESID 75 (G): 0.264 ----- ----- 0.036 ----- 0.743 RESID 76 (Q): 1.936 0.158 ----- -0.001 0.029 0.591 RESID 77 (T): -0.492 0.360 ----- -2.059 0.861 0.282 RESID 78 (E): -1.494 0.276 ----- -0.143 0.866 -0.014 RESID 79 (N): -2.752 -0.092 ----- -0.444 -1.133 -0.394 RESID 80 (K): -2.665 -0.308 ----- -0.027 0.706 -0.236 RESID 81 (I): 0.450 -0.228 ----- 0.978 -1.060 -0.300 RESID 82 (H): 6.648 0.069 ----- -0.723 -1.880 0.267 RESID 83 (G): 0.926 ----- ----- -0.824 ----- -0.050 RESID 84 (T): -4.620 0.154 ----- -1.805 1.331 0.518 RESID 85 (A): -4.905 -0.068 ----- 0.445 0.965 -0.073 RESID 86 (D): -2.288 0.266 ----- -1.271 1.091 0.254 RESID 87 (I): -6.907 0.311 ----- -1.555 1.365 -0.398 RESID 88 (Y): -7.453 0.086 ----- 0.648 1.108 -0.276 RESID 89 (K): 3.429 0.006 ----- 0.059 0.783 0.574 RESID 90 (K): 5.593 -0.660 ----- 1.412 -0.806 1.560 RESID 91 (K): 0.911 -0.227 ----- 2.077 -0.355 0.181 RESID 92 (L): -1.998 -0.033 ----- -0.275 0.343 -0.265 RESID 93 (E): -5.643 -0.298 ----- 0.220 -0.017 -0.252 RESID 94 (H): -7.228 -0.068 ----- -1.837 0.183 -0.255 RESID 95 (H): -5.801 0.067 ----- -1.314 -2.190 0.501 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 72 Average Difference: 1.033 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 78 Average Difference: -0.039 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 5 Average Difference: -0.326 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 73 Average Difference: 0.115 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 68 Average Difference: -0.387 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 72 Average Difference: -0.087 +/- 0.426 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 121.925 -4.096 RESID 23 (E): HA 4.713 4.713 4.698 0.015 RESID 23 (E): C 174.825 174.825 175.342 -0.517 RESID 23 (E): CA 54.363 54.363 54.413 -0.050 RESID 23 (E): CB 32.640 32.640 32.043 0.597 RESID 23 (E): H 7.921 7.921 8.489 -0.568 RESID 24 (I): N 123.913 123.913 122.577 1.336 RESID 24 (I): HA 4.871 4.871 4.762 0.109 RESID 24 (I): C 176.427 176.427 175.502 0.925 RESID 24 (I): CA 60.288 60.288 59.832 0.456 RESID 24 (I): CB 38.258 38.258 38.419 -0.161 RESID 24 (I): H 8.873 8.873 8.557 0.316 RESID 25 (M): N 127.256 127.256 125.466 1.790 RESID 25 (M): HA 4.761 4.761 4.819 -0.058 RESID 25 (M): C 175.735 175.735 174.984 0.751 RESID 25 (M): CA 54.339 54.339 53.945 0.394 RESID 25 (M): CB 37.347 37.347 37.359 -0.012 RESID 25 (M): H 8.727 8.727 8.740 -0.013 RESID 26 (K): N 123.671 123.671 121.881 1.790 RESID 26 (K): HA 4.315 4.315 4.283 0.032 RESID 26 (K): C 178.259 178.259 177.625 0.634 RESID 26 (K): CA 56.725 56.725 56.829 -0.104 RESID 26 (K): CB 32.963 32.963 34.057 -1.094 RESID 26 (K): H 9.189 9.189 8.476 0.713 RESID 27 (K): N 126.369 126.369 123.786 2.583 RESID 27 (K): HA 3.864 3.864 3.978 -0.114 RESID 27 (K): C 177.241 177.241 178.702 -1.461 RESID 27 (K): CA 60.587 60.587 59.827 0.760 RESID 27 (K): CB 32.359 32.359 32.207 0.152 RESID 27 (K): H 8.871 8.871 8.335 0.536 RESID 28 (T): N 107.099 107.099 113.316 -6.217 RESID 28 (T): HA 4.135 4.135 4.104 0.031 RESID 28 (T): CA 64.757 64.757 66.211 -1.454 RESID 28 (T): CB 68.084 68.084 68.513 -0.429 RESID 28 (T): H 8.110 8.110 8.533 -0.423 RESID 29 (D): N 119.543 119.543 121.441 -1.898 RESID 29 (D): HA 4.586 4.586 4.419 0.167 RESID 29 (D): CA 56.656 56.656 57.499 -0.843 RESID 29 (D): CB 40.727 40.727 40.571 0.156 RESID 29 (D): H 6.779 6.779 8.155 -1.376 RESID 30 (F): N 123.437 123.437 119.611 3.826 RESID 30 (F): HA 3.936 3.936 4.238 -0.302 RESID 30 (F): CA 60.862 60.862 60.407 0.455 RESID 30 (F): CB 39.030 39.030 39.855 -0.825 RESID 30 (F): H 8.633 8.633 7.976 0.657 RESID 31 (D): N 117.040 117.040 119.863 -2.823 RESID 31 (D): HA 4.150 4.150 4.207 -0.057 RESID 31 (D): CA 57.075 57.075 57.489 -0.413 RESID 31 (D): CB 39.986 39.986 40.095 -0.109 RESID 31 (D): H 8.650 8.650 8.456 0.194 RESID 32 (K): N 114.800 114.800 118.089 -3.289 RESID 32 (K): HA 4.114 4.114 4.040 0.074 RESID 32 (K): CA 58.387 58.387 58.677 -0.290 RESID 32 (K): CB 33.255 33.255 32.675 0.580 RESID 32 (K): H 6.927 6.927 7.644 -0.717 RESID 33 (V): N 109.380 109.380 110.720 -1.340 RESID 33 (V): HA 4.619 4.619 4.450 0.169 RESID 33 (V): CA 60.060 60.060 59.899 0.161 RESID 33 (V): CB 32.434 32.434 31.650 0.784 RESID 33 (V): H 7.404 7.404 7.431 -0.027 RESID 34 (A): N 124.530 124.530 125.637 -1.107 RESID 34 (A): HA 3.016 3.016 3.310 -0.294 RESID 34 (A): CA 55.264 55.264 55.100 0.164 RESID 34 (A): CB 19.394 19.394 18.233 1.161 RESID 34 (A): H 6.714 6.714 7.480 -0.766 RESID 35 (S): N 110.547 110.547 110.708 -0.161 RESID 35 (S): HA 4.324 4.324 4.230 0.094 RESID 35 (S): CA 60.456 60.456 60.375 0.081 RESID 35 (S): CB 62.536 62.536 62.618 -0.082 RESID 35 (S): H 8.121 8.121 8.481 -0.360 RESID 36 (E): N 119.216 119.216 118.652 0.564 RESID 36 (E): HA 4.273 4.273 4.303 -0.030 RESID 36 (E): CA 55.787 55.787 56.301 -0.514 RESID 36 (E): CB 29.085 29.085 29.998 -0.913 RESID 36 (E): H 8.305 8.305 7.664 0.641 RESID 37 (Y): N 117.179 117.179 117.785 -0.606 RESID 37 (Y): HA 5.150 5.150 5.388 -0.238 RESID 37 (Y): CA 57.956 57.956 57.154 0.802 RESID 37 (Y): CB 44.240 44.240 42.135 2.105 RESID 37 (Y): H 7.922 7.922 7.784 0.138 RESID 38 (T): N 115.546 115.546 115.940 -0.394 RESID 38 (T): HA 4.843 4.843 4.835 0.008 RESID 38 (T): CA 60.454 60.454 60.446 0.008 RESID 38 (T): CB 71.300 71.300 71.096 0.205 RESID 38 (T): H 9.483 9.483 9.119 0.364 RESID 39 (K): N 130.415 130.415 129.546 0.869 RESID 39 (K): HA 3.883 3.883 3.626 0.257 RESID 39 (K): CA 57.615 57.615 56.153 1.462 RESID 39 (K): CB 32.590 32.590 31.767 0.823 RESID 39 (K): H 9.290 9.290 8.651 0.639 RESID 40 (I): N 122.004 122.004 122.626 -0.622 RESID 40 (I): HA 4.558 4.558 4.394 0.164 RESID 40 (I): CA 61.052 61.052 60.503 0.549 RESID 40 (I): CB 39.357 39.357 39.031 0.327 RESID 40 (I): H 8.819 8.819 8.412 0.407 RESID 41 (G): N 107.582 107.582 108.060 -0.478 RESID 41 (G): CA 45.206 45.206 45.560 -0.354 RESID 41 (G): H 7.136 7.136 7.385 -0.249 RESID 42 (T): N 115.052 115.052 115.172 -0.120 RESID 42 (T): HA 5.237 5.237 4.932 0.305 RESID 42 (T): CA 60.959 60.959 61.584 -0.625 RESID 42 (T): CB 72.255 72.255 70.669 1.586 RESID 42 (T): H 8.218 8.218 8.212 0.006 RESID 43 (I): N 118.029 118.029 122.357 -4.328 RESID 43 (I): HA 4.787 4.787 4.889 -0.102 RESID 43 (I): CA 59.552 59.552 59.059 0.493 RESID 43 (I): CB 42.701 42.701 40.905 1.796 RESID 43 (I): H 9.129 9.129 8.880 0.249 RESID 44 (S): N 113.484 113.484 115.220 -1.736 RESID 44 (S): HA 5.252 5.252 5.276 -0.024 RESID 44 (S): CA 56.792 56.792 56.759 0.033 RESID 44 (S): CB 66.063 66.063 65.305 0.759 RESID 44 (S): H 8.335 8.335 8.332 0.003 RESID 45 (T): N 113.454 113.454 116.285 -2.831 RESID 45 (T): HA 4.555 4.555 4.677 -0.122 RESID 45 (T): CA 60.871 60.871 61.349 -0.478 RESID 45 (T): CB 70.060 70.060 70.191 -0.131 RESID 45 (T): H 8.375 8.375 8.146 0.229 RESID 46 (T): N 117.848 117.848 114.458 3.390 RESID 46 (T): HA 4.401 4.401 4.061 0.340 RESID 46 (T): CA 62.097 62.097 64.715 -2.618 RESID 46 (T): CB 69.387 69.387 68.950 0.437 RESID 46 (T): H 8.542 8.542 8.466 0.076 RESID 47 (G): N 111.660 111.660 107.152 4.508 RESID 47 (G): CA 44.883 44.883 44.532 0.351 RESID 47 (G): H 8.325 8.325 7.607 0.718 RESID 48 (E): N 120.153 120.153 119.785 0.368 RESID 48 (E): HA 4.396 4.396 4.227 0.169 RESID 48 (E): CA 55.704 55.704 57.063 -1.359 RESID 48 (E): CB 29.594 29.594 29.423 0.171 RESID 48 (E): H 8.437 8.437 8.436 0.001 RESID 49 (M): N 120.146 120.146 123.886 -3.740 RESID 49 (M): HA 4.696 4.696 4.647 0.049 RESID 49 (M): CA 55.028 55.028 53.706 1.322 RESID 49 (M): CB 36.079 36.079 36.885 -0.806 RESID 49 (M): H 8.390 8.390 8.273 0.117 RESID 50 (S): N 118.105 118.105 117.363 0.742 RESID 50 (S): HA 4.780 4.780 4.719 0.061 RESID 50 (S): CA 56.822 56.822 57.332 -0.510 RESID 50 (S): CB 62.631 62.631 62.652 -0.021 RESID 50 (S): H 9.023 9.023 8.644 0.379 RESID 51 (P): HA 4.241 4.241 4.155 0.086 RESID 51 (P): CA 66.078 66.078 65.870 0.208 RESID 51 (P): CB 32.007 32.007 31.711 0.296 RESID 52 (L): N 117.624 117.624 117.820 -0.196 RESID 52 (L): HA 4.112 4.112 4.128 -0.016 RESID 52 (L): CA 57.948 57.948 57.499 0.449 RESID 52 (L): CB 41.592 41.592 40.805 0.787 RESID 52 (L): H 8.169 8.169 8.183 -0.014 RESID 53 (D): N 120.042 120.042 119.219 0.823 RESID 53 (D): HA 4.422 4.422 4.438 -0.016 RESID 53 (D): CA 56.748 56.748 57.565 -0.817 RESID 53 (D): CB 39.840 39.840 40.801 -0.961 RESID 53 (D): H 7.515 7.515 8.016 -0.501 RESID 54 (A): N 123.542 123.542 122.260 1.282 RESID 54 (A): HA 4.210 4.210 4.031 0.179 RESID 54 (A): CA 54.800 54.800 54.843 -0.043 RESID 54 (A): CB 18.442 18.442 18.588 -0.146 RESID 54 (A): H 8.806 8.806 8.109 0.697 RESID 55 (R): N 117.281 117.281 118.528 -1.247 RESID 55 (R): HA 3.742 3.742 3.940 -0.198 RESID 55 (R): CA 60.301 60.301 59.952 0.349 RESID 55 (R): CB 30.267 30.267 30.134 0.133 RESID 55 (R): H 7.869 7.869 8.075 -0.206 RESID 56 (E): N 116.048 116.048 119.211 -3.163 RESID 56 (E): HA 4.009 4.009 3.949 0.060 RESID 56 (E): CA 58.840 58.840 59.689 -0.849 RESID 56 (E): CB 28.690 28.690 29.321 -0.631 RESID 56 (E): H 7.638 7.638 8.143 -0.505 RESID 57 (D): N 120.238 120.238 120.903 -0.665 RESID 57 (D): HA 4.384 4.384 4.370 0.014 RESID 57 (D): CA 57.474 57.474 57.414 0.060 RESID 57 (D): CB 42.532 42.532 40.861 1.671 RESID 57 (D): H 8.126 8.126 7.602 0.524 RESID 58 (L): N 117.410 117.410 119.462 -2.052 RESID 58 (L): HA 3.861 3.861 4.018 -0.157 RESID 58 (L): CA 57.596 57.596 57.736 -0.140 RESID 58 (L): CB 41.614 41.614 41.947 -0.333 RESID 58 (L): H 8.172 8.172 7.857 0.315 RESID 59 (I): N 118.841 118.841 120.273 -1.432 RESID 59 (I): HA 3.303 3.303 3.507 -0.204 RESID 59 (I): CA 65.757 65.757 65.873 -0.116 RESID 59 (I): CB 37.563 37.563 37.609 -0.046 RESID 59 (I): H 8.028 8.028 8.392 -0.364 RESID 60 (K): N 119.525 119.525 120.031 -0.506 RESID 60 (K): HA 4.094 4.094 3.897 0.197 RESID 60 (K): CA 59.753 59.753 60.114 -0.361 RESID 60 (K): CB 32.135 32.135 32.302 -0.167 RESID 60 (K): H 7.895 7.895 7.984 -0.089 RESID 61 (K): N 119.257 119.257 118.507 0.750 RESID 61 (K): HA 3.987 3.987 4.060 -0.073 RESID 61 (K): CA 59.274 59.274 59.492 -0.218 RESID 61 (K): CB 33.544 33.544 32.410 1.134 RESID 61 (K): H 8.086 8.086 7.915 0.171 RESID 62 (A): N 122.326 122.326 121.631 0.695 RESID 62 (A): HA 3.773 3.773 4.088 -0.315 RESID 62 (A): CA 55.037 55.037 54.922 0.115 RESID 62 (A): CB 19.102 19.102 18.245 0.857 RESID 62 (A): H 8.489 8.489 7.995 0.494 RESID 63 (D): N 120.381 120.381 119.230 1.151 RESID 63 (D): HA 4.595 4.595 4.362 0.233 RESID 63 (D): CA 57.080 57.080 57.279 -0.199 RESID 63 (D): CB 39.029 39.029 41.147 -2.118 RESID 63 (D): H 8.855 8.855 8.228 0.627 RESID 64 (E): N 121.428 121.428 118.532 2.896 RESID 64 (E): HA 4.077 4.077 4.113 -0.036 RESID 64 (E): CA 58.895 58.895 58.125 0.770 RESID 64 (E): CB 29.124 29.124 29.768 -0.644 RESID 64 (E): H 8.053 8.053 7.921 0.132 RESID 65 (K): N 115.778 115.778 116.842 -1.064 RESID 65 (K): HA 4.320 4.320 4.274 0.046 RESID 65 (K): CA 54.830 54.830 56.556 -1.726 RESID 65 (K): CB 33.019 33.019 32.664 0.355 RESID 65 (K): H 7.186 7.186 7.801 -0.615 RESID 66 (G): N 107.578 107.578 106.683 0.895 RESID 66 (G): CA 45.822 45.822 45.140 0.682 RESID 66 (G): H 7.873 7.873 7.635 0.238 RESID 67 (A): N 119.025 119.025 123.301 -4.276 RESID 67 (A): HA 4.022 4.022 4.152 -0.130 RESID 67 (A): CA 51.699 51.699 52.042 -0.343 RESID 67 (A): CB 21.210 21.210 19.823 1.387 RESID 67 (A): H 7.927 7.927 7.658 0.269 RESID 68 (D): N 116.686 116.686 124.648 -7.962 RESID 68 (D): HA 5.071 5.071 4.597 0.474 RESID 68 (D): CA 56.601 56.601 58.416 -1.815 RESID 68 (D): CB 45.008 45.008 41.881 3.127 RESID 68 (D): H 8.793 8.793 8.270 0.523 RESID 69 (V): N 118.623 118.623 116.967 1.656 RESID 69 (V): HA 5.130 5.130 4.270 0.860 RESID 69 (V): CA 60.430 60.430 61.088 -0.658 RESID 69 (V): CB 37.603 37.603 34.858 2.745 RESID 69 (V): H 8.076 8.076 7.911 0.165 RESID 70 (V): N 127.358 127.358 126.935 0.423 RESID 70 (V): HA 4.560 4.560 4.211 0.349 RESID 70 (V): CA 59.943 59.943 61.436 -1.493 RESID 70 (V): CB 34.433 34.433 32.449 1.984 RESID 70 (V): H 8.724 8.724 8.878 -0.154 RESID 71 (V): N 126.739 126.739 127.782 -1.043 RESID 71 (V): HA 4.556 4.556 4.672 -0.116 RESID 71 (V): CA 60.852 60.852 60.123 0.729 RESID 71 (V): CB 34.062 34.062 32.117 1.945 RESID 71 (V): H 8.891 8.891 8.502 0.389 RESID 72 (L): N 127.581 127.581 129.949 -2.368 RESID 72 (L): HA 4.448 4.448 4.318 0.130 RESID 72 (L): CA 55.720 55.720 55.332 0.388 RESID 72 (L): CB 41.631 41.631 40.164 1.467 RESID 72 (L): H 8.802 8.802 8.638 0.164 RESID 73 (T): N 114.207 114.207 120.708 -6.501 RESID 73 (T): HA 4.420 4.420 4.194 0.226 RESID 73 (T): CA 61.516 61.516 63.767 -2.251 RESID 73 (T): CB 69.462 69.462 69.177 0.285 RESID 73 (T): H 8.631 8.631 8.220 0.411 RESID 74 (S): N 116.164 116.164 117.184 -1.020 RESID 74 (S): HA 4.542 4.542 4.611 -0.069 RESID 74 (S): CA 58.066 58.066 58.659 -0.593 RESID 74 (S): CB 63.962 63.962 64.083 -0.121 RESID 74 (S): H 8.137 8.137 7.612 0.525 RESID 75 (G): N 110.048 110.048 108.488 1.560 RESID 75 (G): CA 45.284 45.284 44.610 0.674 RESID 75 (G): H 8.574 8.574 8.648 -0.074 RESID 76 (Q): N 119.520 119.520 123.757 -4.237 RESID 76 (Q): HA 4.499 4.499 4.126 0.373 RESID 76 (Q): CA 55.969 55.969 57.370 -1.401 RESID 76 (Q): CB 29.761 29.761 28.067 1.694 RESID 76 (Q): H 8.393 8.393 8.606 -0.213 RESID 77 (T): N 113.213 113.213 113.618 -0.405 RESID 77 (T): HA 4.432 4.432 4.115 0.317 RESID 77 (T): CA 61.408 61.408 63.147 -1.739 RESID 77 (T): CB 69.786 69.786 68.541 1.245 RESID 77 (T): H 8.105 8.105 7.837 0.268 RESID 78 (E): N 120.912 120.912 118.681 2.231 RESID 78 (E): HA 4.248 4.248 3.825 0.423 RESID 78 (E): CA 56.990 56.990 59.162 -2.172 RESID 78 (E): CB 29.789 29.789 27.920 1.869 RESID 78 (E): H 8.454 8.454 8.022 0.432 RESID 79 (N): N 117.094 117.094 118.606 -1.512 RESID 79 (N): HA 4.605 4.605 4.511 0.094 RESID 79 (N): CA 53.760 53.760 55.212 -1.452 RESID 79 (N): CB 38.731 38.731 39.073 -0.342 RESID 79 (N): H 8.329 8.329 8.097 0.232 RESID 80 (K): N 118.942 118.942 118.472 0.470 RESID 80 (K): HA 4.307 4.307 4.454 -0.147 RESID 80 (K): CA 56.116 56.116 55.847 0.269 RESID 80 (K): CB 33.378 33.378 32.734 0.644 RESID 80 (K): H 7.910 7.910 7.873 0.037 RESID 81 (I): N 119.677 119.677 123.334 -3.657 RESID 81 (I): HA 4.306 4.306 4.535 -0.229 RESID 81 (I): CA 60.526 60.526 60.193 0.333 RESID 81 (I): CB 40.050 40.050 40.491 -0.441 RESID 81 (I): H 8.341 8.341 8.271 0.070 RESID 82 (H): N 121.812 121.812 127.480 -5.668 RESID 82 (H): HA 4.776 4.776 4.606 0.170 RESID 82 (H): CA 54.684 54.684 56.209 -1.525 RESID 82 (H): CB 28.930 28.930 30.989 -2.059 RESID 82 (H): H 8.472 8.472 8.768 -0.296 RESID 83 (G): N 111.641 111.641 107.232 4.409 RESID 83 (G): CA 45.124 45.124 45.558 -0.434 RESID 83 (G): H 8.334 8.334 8.379 -0.045 RESID 84 (T): N 112.460 112.460 117.707 -5.247 RESID 84 (T): HA 5.037 5.037 4.873 0.164 RESID 84 (T): CA 60.301 60.301 62.321 -2.020 RESID 84 (T): CB 72.048 72.048 70.473 1.575 RESID 84 (T): H 8.125 8.125 7.781 0.344 RESID 85 (A): N 122.513 122.513 127.997 -5.484 RESID 85 (A): HA 4.959 4.959 5.065 -0.106 RESID 85 (A): CA 51.270 51.270 50.882 0.388 RESID 85 (A): CB 23.843 23.843 22.613 1.230 RESID 85 (A): H 8.841 8.841 9.046 -0.205 RESID 86 (D): N 121.651 121.651 125.075 -3.424 RESID 86 (D): HA 5.198 5.198 4.878 0.320 RESID 86 (D): CA 53.477 53.477 55.336 -1.859 RESID 86 (D): CB 43.329 43.329 42.411 0.918 RESID 86 (D): H 8.506 8.506 8.298 0.208 RESID 87 (I): N 111.376 111.376 118.224 -6.848 RESID 87 (I): HA 5.379 5.379 4.879 0.500 RESID 87 (I): CA 58.189 58.189 60.017 -1.828 RESID 87 (I): CB 41.389 41.389 39.191 2.198 RESID 87 (I): H 7.966 7.966 8.322 -0.356 RESID 88 (Y): N 118.138 118.138 125.818 -7.680 RESID 88 (Y): HA 5.443 5.443 5.516 -0.073 RESID 88 (Y): CA 57.017 57.017 56.147 0.870 RESID 88 (Y): CB 44.174 44.174 42.871 1.303 RESID 88 (Y): H 8.754 8.754 9.011 -0.257 RESID 89 (K): N 123.705 123.705 120.198 3.507 RESID 89 (K): HA 5.177 5.177 5.105 0.072 RESID 89 (K): CA 54.466 54.466 54.476 -0.010 RESID 89 (K): CB 37.138 37.138 36.359 0.779 RESID 89 (K): H 9.595 9.595 8.916 0.679 RESID 90 (K): N 129.328 129.328 123.458 5.870 RESID 90 (K): HA 3.820 3.820 4.558 -0.738 RESID 90 (K): CA 57.666 57.666 56.288 1.378 RESID 90 (K): CB 32.827 32.827 33.877 -1.050 RESID 90 (K): H 10.195 10.195 8.667 1.528 RESID 91 (K): N 126.034 126.034 124.161 1.873 RESID 91 (K): HA 4.110 4.110 4.146 -0.036 RESID 91 (K): CA 57.325 57.325 56.565 0.760 RESID 91 (K): CB 33.325 33.325 32.818 0.507 RESID 91 (K): H 8.459 8.459 8.214 0.245 RESID 92 (L): N 123.360 123.360 122.538 0.822 RESID 92 (L): HA 4.285 4.285 4.272 0.013 RESID 92 (L): CA 54.817 54.817 55.315 -0.498 RESID 92 (L): CB 42.315 42.315 41.373 0.942 RESID 92 (L): H 8.266 8.266 8.117 0.149 RESID 93 (E): N 121.993 121.993 120.273 1.720 RESID 93 (E): HA 4.224 4.224 4.118 0.106 RESID 93 (E): CA 55.832 55.832 57.083 -1.251 RESID 93 (E): CB 30.425 30.425 30.160 0.265 RESID 93 (E): H 8.311 8.311 8.440 -0.129 RESID 94 (H): N 119.802 119.802 116.194 3.608 RESID 94 (H): HA 4.636 4.636 4.804 -0.168 RESID 94 (H): CA 55.059 55.059 55.008 0.051 RESID 94 (H): CB 29.131 29.131 30.977 -1.846 RESID 94 (H): H 8.567 8.567 8.340 0.227 RESID 95 (H): N 119.430 119.430 124.032 -4.602 RESID 95 (H): HA 4.637 4.637 4.258 0.379 RESID 95 (H): CA 55.174 55.174 56.658 -1.484 RESID 95 (H): CB 29.082 29.082 28.201 0.881 RESID 95 (H): H 8.600 8.600 8.767 -0.167 N HA C CA CB H RESID 24 (I): 1.336 0.109 0.925 0.456 -0.161 0.316 RESID 25 (M): 1.790 -0.058 0.751 0.394 -0.012 -0.013 RESID 26 (K): 1.790 0.032 0.634 -0.104 -1.094 0.713 RESID 27 (K): 2.583 -0.114 -1.461 0.760 0.152 0.536 RESID 28 (T): -6.217 0.031 ----- -1.454 -0.429 -0.423 RESID 29 (D): -1.898 0.167 ----- -0.843 0.156 -1.376 RESID 30 (F): 3.826 -0.302 ----- 0.455 -0.825 0.657 RESID 31 (D): -2.823 -0.057 ----- -0.413 -0.109 0.194 RESID 32 (K): -3.289 0.074 ----- -0.290 0.580 -0.717 RESID 33 (V): -1.340 0.169 ----- 0.161 0.784 -0.027 RESID 34 (A): -1.107 -0.294 ----- 0.164 1.161 -0.766 RESID 35 (S): -0.161 0.094 ----- 0.081 -0.082 -0.360 RESID 36 (E): 0.564 -0.030 ----- -0.514 -0.913 0.641 RESID 37 (Y): -0.606 -0.238 ----- 0.802 2.105 0.138 RESID 38 (T): -0.394 0.008 ----- 0.008 0.205 0.364 RESID 39 (K): 0.869 0.257 ----- 1.462 0.823 0.639 RESID 40 (I): -0.622 0.164 ----- 0.549 0.327 0.407 RESID 41 (G): -0.478 ----- ----- -0.354 ----- -0.249 RESID 42 (T): -0.120 0.305 ----- -0.625 1.586 0.006 RESID 43 (I): -4.328 -0.102 ----- 0.493 1.796 0.249 RESID 44 (S): -1.736 -0.024 ----- 0.033 0.759 0.003 RESID 45 (T): -2.831 -0.122 ----- -0.478 -0.131 0.229 RESID 46 (T): 3.390 0.340 ----- -2.618 0.437 0.076 RESID 47 (G): 4.508 ----- ----- 0.351 ----- 0.718 RESID 48 (E): 0.368 0.169 ----- -1.359 0.171 0.001 RESID 49 (M): -3.740 0.049 ----- 1.322 -0.806 0.117 RESID 50 (S): 0.742 0.061 ----- -0.510 -0.021 0.379 RESID 51 (P): ----- 0.086 ----- 0.208 0.296 ----- RESID 52 (L): -0.196 -0.016 ----- 0.449 0.787 -0.014 RESID 53 (D): 0.823 -0.016 ----- -0.817 -0.961 -0.501 RESID 54 (A): 1.282 0.179 ----- -0.043 -0.146 0.697 RESID 55 (R): -1.247 -0.198 ----- 0.349 0.133 -0.206 RESID 56 (E): -3.163 0.060 ----- -0.849 -0.631 -0.505 RESID 57 (D): -0.665 0.014 ----- 0.060 1.671 0.524 RESID 58 (L): -2.052 -0.157 ----- -0.140 -0.333 0.315 RESID 59 (I): -1.432 -0.204 ----- -0.116 -0.046 -0.364 RESID 60 (K): -0.506 0.197 ----- -0.361 -0.167 -0.089 RESID 61 (K): 0.750 -0.073 ----- -0.218 1.134 0.171 RESID 62 (A): 0.695 -0.315 ----- 0.115 0.857 0.494 RESID 63 (D): 1.151 0.233 ----- -0.199 -2.118 0.627 RESID 64 (E): 2.896 -0.036 ----- 0.770 -0.644 0.132 RESID 65 (K): -1.064 0.046 ----- -1.726 0.355 -0.615 RESID 66 (G): 0.895 ----- ----- 0.682 ----- 0.238 RESID 67 (A): -4.276 -0.130 ----- -0.343 1.387 0.269 RESID 68 (D): -7.962 0.474 ----- -1.815 3.127 0.523 RESID 69 (V): 1.656 0.860 ----- -0.658 2.745 0.165 RESID 70 (V): 0.423 0.349 ----- -1.493 1.984 -0.154 RESID 71 (V): -1.043 -0.116 ----- 0.729 1.945 0.389 RESID 72 (L): -2.368 0.130 ----- 0.388 1.467 0.164 RESID 73 (T): -6.501 0.226 ----- -2.251 0.285 0.411 RESID 74 (S): -1.020 -0.069 ----- -0.593 -0.121 0.525 RESID 75 (G): 1.560 ----- ----- 0.674 ----- -0.074 RESID 76 (Q): -4.237 0.373 ----- -1.401 1.694 -0.213 RESID 77 (T): -0.405 0.317 ----- -1.739 1.245 0.268 RESID 78 (E): 2.231 0.423 ----- -2.172 1.869 0.432 RESID 79 (N): -1.512 0.094 ----- -1.452 -0.342 0.232 RESID 80 (K): 0.470 -0.147 ----- 0.269 0.644 0.037 RESID 81 (I): -3.657 -0.229 ----- 0.333 -0.441 0.070 RESID 82 (H): -5.668 0.170 ----- -1.525 -2.059 -0.296 RESID 83 (G): 4.409 ----- ----- -0.434 ----- -0.045 RESID 84 (T): -5.247 0.164 ----- -2.020 1.575 0.344 RESID 85 (A): -5.484 -0.106 ----- 0.388 1.230 -0.205 RESID 86 (D): -3.424 0.320 ----- -1.859 0.918 0.208 RESID 87 (I): -6.848 0.500 ----- -1.828 2.198 -0.356 RESID 88 (Y): -7.680 -0.073 ----- 0.870 1.303 -0.257 RESID 89 (K): 3.507 0.072 ----- -0.010 0.779 0.679 RESID 90 (K): 5.870 -0.738 ----- 1.378 -1.050 1.528 RESID 91 (K): 1.873 -0.036 ----- 0.760 0.507 0.245 RESID 92 (L): 0.822 0.013 ----- -0.498 0.942 0.149 RESID 93 (E): 1.720 0.106 ----- -1.251 0.265 -0.129 RESID 94 (H): 3.608 -0.168 ----- 0.051 -1.846 0.227 RESID 95 (H): -4.602 0.379 ----- -1.484 0.881 -0.167 DATA CS_STAT_INFO N RMS: 3.147 ppm Count: 72 Average Difference: 0.828 +/- 3.058 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 78 Average Difference: -0.065 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 5 Average Difference: -0.066 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 73 Average Difference: 0.314 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 68 Average Difference: -0.447 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 72 Average Difference: -0.108 +/- 0.439 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 119.598 -1.769 RESID 23 (E): HA 4.713 4.713 4.722 -0.009 RESID 23 (E): C 174.825 174.825 175.362 -0.537 RESID 23 (E): CA 54.363 54.363 54.508 -0.145 RESID 23 (E): CB 32.640 32.640 32.342 0.298 RESID 23 (E): H 7.921 7.921 8.383 -0.462 RESID 24 (I): N 123.913 123.913 124.651 -0.738 RESID 24 (I): HA 4.871 4.871 4.501 0.370 RESID 24 (I): C 176.427 176.427 175.986 0.441 RESID 24 (I): CA 60.288 60.288 60.250 0.038 RESID 24 (I): CB 38.258 38.258 36.773 1.485 RESID 24 (I): H 8.873 8.873 8.772 0.101 RESID 25 (M): N 127.256 127.256 127.609 -0.353 RESID 25 (M): HA 4.761 4.761 4.851 -0.090 RESID 25 (M): C 175.735 175.735 174.767 0.968 RESID 25 (M): CA 54.339 54.339 54.213 0.126 RESID 25 (M): CB 37.347 37.347 37.136 0.211 RESID 25 (M): H 8.727 8.727 8.771 -0.044 RESID 26 (K): N 123.671 123.671 121.581 2.090 RESID 26 (K): HA 4.315 4.315 4.616 -0.301 RESID 26 (K): C 178.259 178.259 177.729 0.530 RESID 26 (K): CA 56.725 56.725 56.014 0.710 RESID 26 (K): CB 32.963 32.963 33.405 -0.442 RESID 26 (K): H 9.189 9.189 8.688 0.501 RESID 27 (K): N 126.369 126.369 121.874 4.495 RESID 27 (K): HA 3.864 3.864 4.096 -0.232 RESID 27 (K): C 177.241 177.241 178.740 -1.499 RESID 27 (K): CA 60.587 60.587 59.216 1.371 RESID 27 (K): CB 32.359 32.359 32.097 0.262 RESID 27 (K): H 8.871 8.871 8.216 0.655 RESID 28 (T): N 107.099 107.099 114.503 -7.404 RESID 28 (T): HA 4.135 4.135 4.073 0.062 RESID 28 (T): CA 64.757 64.757 66.346 -1.589 RESID 28 (T): CB 68.084 68.084 68.567 -0.483 RESID 28 (T): H 8.110 8.110 8.534 -0.424 RESID 29 (D): N 119.543 119.543 121.846 -2.303 RESID 29 (D): HA 4.586 4.586 4.491 0.095 RESID 29 (D): CA 56.656 56.656 57.084 -0.428 RESID 29 (D): CB 40.727 40.727 40.647 0.080 RESID 29 (D): H 6.779 6.779 7.676 -0.897 RESID 30 (F): N 123.437 123.437 120.104 3.333 RESID 30 (F): HA 3.936 3.936 4.142 -0.206 RESID 30 (F): CA 60.862 60.862 60.086 0.776 RESID 30 (F): CB 39.030 39.030 39.700 -0.670 RESID 30 (F): H 8.633 8.633 8.230 0.403 RESID 31 (D): N 117.040 117.040 119.776 -2.736 RESID 31 (D): HA 4.150 4.150 4.129 0.021 RESID 31 (D): CA 57.075 57.075 57.826 -0.751 RESID 31 (D): CB 39.986 39.986 40.477 -0.491 RESID 31 (D): H 8.650 8.650 8.434 0.216 RESID 32 (K): N 114.800 114.800 119.088 -4.288 RESID 32 (K): HA 4.114 4.114 4.046 0.068 RESID 32 (K): CA 58.387 58.387 58.470 -0.083 RESID 32 (K): CB 33.255 33.255 32.567 0.688 RESID 32 (K): H 6.927 6.927 7.952 -1.025 RESID 33 (V): N 109.380 109.380 112.176 -2.796 RESID 33 (V): HA 4.619 4.619 4.449 0.170 RESID 33 (V): CA 60.060 60.060 60.204 -0.144 RESID 33 (V): CB 32.434 32.434 31.469 0.965 RESID 33 (V): H 7.404 7.404 7.424 -0.020 RESID 34 (A): N 124.530 124.530 126.069 -1.539 RESID 34 (A): HA 3.016 3.016 2.971 0.045 RESID 34 (A): CA 55.264 55.264 54.988 0.276 RESID 34 (A): CB 19.394 19.394 18.139 1.255 RESID 34 (A): H 6.714 6.714 7.434 -0.720 RESID 35 (S): N 110.547 110.547 111.641 -1.094 RESID 35 (S): HA 4.324 4.324 4.207 0.117 RESID 35 (S): CA 60.456 60.456 60.797 -0.341 RESID 35 (S): CB 62.536 62.536 62.597 -0.061 RESID 35 (S): H 8.121 8.121 8.428 -0.307 RESID 36 (E): N 119.216 119.216 118.178 1.038 RESID 36 (E): HA 4.273 4.273 4.338 -0.065 RESID 36 (E): CA 55.787 55.787 55.006 0.781 RESID 36 (E): CB 29.085 29.085 29.704 -0.619 RESID 36 (E): H 8.305 8.305 7.742 0.563 RESID 37 (Y): N 117.179 117.179 118.676 -1.497 RESID 37 (Y): HA 5.150 5.150 5.638 -0.488 RESID 37 (Y): CA 57.956 57.956 56.684 1.272 RESID 37 (Y): CB 44.240 44.240 42.446 1.794 RESID 37 (Y): H 7.922 7.922 7.788 0.134 RESID 38 (T): N 115.546 115.546 115.547 -0.001 RESID 38 (T): HA 4.843 4.843 4.946 -0.103 RESID 38 (T): CA 60.454 60.454 60.618 -0.164 RESID 38 (T): CB 71.300 71.300 71.024 0.276 RESID 38 (T): H 9.483 9.483 9.261 0.222 RESID 39 (K): N 130.415 130.415 128.606 1.809 RESID 39 (K): HA 3.883 3.883 3.849 0.034 RESID 39 (K): CA 57.615 57.615 56.303 1.312 RESID 39 (K): CB 32.590 32.590 32.396 0.194 RESID 39 (K): H 9.290 9.290 8.826 0.464 RESID 40 (I): N 122.004 122.004 121.253 0.751 RESID 40 (I): HA 4.558 4.558 4.568 -0.010 RESID 40 (I): CA 61.052 61.052 60.528 0.524 RESID 40 (I): CB 39.357 39.357 38.675 0.682 RESID 40 (I): H 8.819 8.819 8.470 0.349 RESID 41 (G): N 107.582 107.582 108.589 -1.007 RESID 41 (G): CA 45.206 45.206 45.545 -0.339 RESID 41 (G): H 7.136 7.136 7.238 -0.102 RESID 42 (T): N 115.052 115.052 115.305 -0.253 RESID 42 (T): HA 5.237 5.237 4.778 0.459 RESID 42 (T): CA 60.959 60.959 61.584 -0.625 RESID 42 (T): CB 72.255 72.255 70.620 1.635 RESID 42 (T): H 8.218 8.218 8.223 -0.005 RESID 43 (I): N 118.029 118.029 122.153 -4.124 RESID 43 (I): HA 4.787 4.787 4.843 -0.056 RESID 43 (I): CA 59.552 59.552 59.081 0.470 RESID 43 (I): CB 42.701 42.701 40.971 1.730 RESID 43 (I): H 9.129 9.129 8.920 0.209 RESID 44 (S): N 113.484 113.484 116.745 -3.261 RESID 44 (S): HA 5.252 5.252 5.305 -0.053 RESID 44 (S): CA 56.792 56.792 56.979 -0.187 RESID 44 (S): CB 66.063 66.063 65.147 0.916 RESID 44 (S): H 8.335 8.335 8.307 0.028 RESID 45 (T): N 113.454 113.454 118.158 -4.704 RESID 45 (T): HA 4.555 4.555 4.641 -0.086 RESID 45 (T): CA 60.871 60.871 61.058 -0.187 RESID 45 (T): CB 70.060 70.060 70.472 -0.412 RESID 45 (T): H 8.375 8.375 8.627 -0.252 RESID 46 (T): N 117.848 117.848 120.352 -2.504 RESID 46 (T): HA 4.401 4.401 4.205 0.196 RESID 46 (T): CA 62.097 62.097 64.207 -2.110 RESID 46 (T): CB 69.387 69.387 67.496 1.891 RESID 46 (T): H 8.542 8.542 8.732 -0.190 RESID 47 (G): N 111.660 111.660 116.242 -4.582 RESID 47 (G): CA 44.883 44.883 45.847 -0.964 RESID 47 (G): H 8.325 8.325 7.852 0.473 RESID 48 (E): N 120.153 120.153 122.855 -2.702 RESID 48 (E): HA 4.396 4.396 4.321 0.075 RESID 48 (E): CA 55.704 55.704 56.482 -0.778 RESID 48 (E): CB 29.594 29.594 30.787 -1.193 RESID 48 (E): H 8.437 8.437 8.677 -0.240 RESID 49 (M): N 120.146 120.146 117.147 2.999 RESID 49 (M): HA 4.696 4.696 3.994 0.702 RESID 49 (M): CA 55.028 55.028 57.971 -2.943 RESID 49 (M): CB 36.079 36.079 31.192 4.887 RESID 49 (M): H 8.390 8.390 8.304 0.086 RESID 50 (S): N 118.105 118.105 114.658 3.447 RESID 50 (S): HA 4.780 4.780 4.989 -0.209 RESID 50 (S): CA 56.822 56.822 55.686 1.136 RESID 50 (S): CB 62.631 62.631 64.722 -2.091 RESID 50 (S): H 9.023 9.023 7.814 1.209 RESID 51 (P): HA 4.241 4.241 4.158 0.083 RESID 51 (P): CA 66.078 66.078 65.691 0.388 RESID 51 (P): CB 32.007 32.007 31.796 0.211 RESID 52 (L): N 117.624 117.624 117.670 -0.046 RESID 52 (L): HA 4.112 4.112 4.211 -0.099 RESID 52 (L): CA 57.948 57.948 57.762 0.186 RESID 52 (L): CB 41.592 41.592 40.610 0.982 RESID 52 (L): H 8.169 8.169 7.988 0.181 RESID 53 (D): N 120.042 120.042 119.893 0.149 RESID 53 (D): HA 4.422 4.422 4.473 -0.051 RESID 53 (D): CA 56.748 56.748 57.426 -0.678 RESID 53 (D): CB 39.840 39.840 40.821 -0.981 RESID 53 (D): H 7.515 7.515 8.477 -0.962 RESID 54 (A): N 123.542 123.542 122.237 1.305 RESID 54 (A): HA 4.210 4.210 3.916 0.294 RESID 54 (A): CA 54.800 54.800 55.274 -0.474 RESID 54 (A): CB 18.442 18.442 18.498 -0.056 RESID 54 (A): H 8.806 8.806 8.143 0.663 RESID 55 (R): N 117.281 117.281 118.095 -0.814 RESID 55 (R): HA 3.742 3.742 3.851 -0.109 RESID 55 (R): CA 60.301 60.301 60.109 0.192 RESID 55 (R): CB 30.267 30.267 30.153 0.114 RESID 55 (R): H 7.869 7.869 7.671 0.198 RESID 56 (E): N 116.048 116.048 118.415 -2.367 RESID 56 (E): HA 4.009 4.009 3.987 0.022 RESID 56 (E): CA 58.840 58.840 59.520 -0.680 RESID 56 (E): CB 28.690 28.690 29.317 -0.627 RESID 56 (E): H 7.638 7.638 8.032 -0.394 RESID 57 (D): N 120.238 120.238 120.978 -0.740 RESID 57 (D): HA 4.384 4.384 4.469 -0.085 RESID 57 (D): CA 57.474 57.474 56.851 0.623 RESID 57 (D): CB 42.532 42.532 40.798 1.734 RESID 57 (D): H 8.126 8.126 7.968 0.158 RESID 58 (L): N 117.410 117.410 120.087 -2.677 RESID 58 (L): HA 3.861 3.861 3.862 -0.001 RESID 58 (L): CA 57.596 57.596 58.320 -0.724 RESID 58 (L): CB 41.614 41.614 41.925 -0.311 RESID 58 (L): H 8.172 8.172 8.123 0.049 RESID 59 (I): N 118.841 118.841 118.731 0.110 RESID 59 (I): HA 3.303 3.303 3.550 -0.247 RESID 59 (I): CA 65.757 65.757 65.501 0.256 RESID 59 (I): CB 37.563 37.563 37.488 0.075 RESID 59 (I): H 8.028 8.028 8.331 -0.303 RESID 60 (K): N 119.525 119.525 120.556 -1.031 RESID 60 (K): HA 4.094 4.094 3.925 0.169 RESID 60 (K): CA 59.753 59.753 60.093 -0.340 RESID 60 (K): CB 32.135 32.135 32.239 -0.104 RESID 60 (K): H 7.895 7.895 7.975 -0.080 RESID 61 (K): N 119.257 119.257 118.596 0.661 RESID 61 (K): HA 3.987 3.987 4.032 -0.045 RESID 61 (K): CA 59.274 59.274 59.450 -0.176 RESID 61 (K): CB 33.544 33.544 32.354 1.190 RESID 61 (K): H 8.086 8.086 7.961 0.125 RESID 62 (A): N 122.326 122.326 122.115 0.211 RESID 62 (A): HA 3.773 3.773 4.035 -0.262 RESID 62 (A): CA 55.037 55.037 55.157 -0.120 RESID 62 (A): CB 19.102 19.102 18.242 0.860 RESID 62 (A): H 8.489 8.489 8.134 0.355 RESID 63 (D): N 120.381 120.381 118.558 1.823 RESID 63 (D): HA 4.595 4.595 4.523 0.072 RESID 63 (D): CA 57.080 57.080 57.125 -0.045 RESID 63 (D): CB 39.029 39.029 41.253 -2.224 RESID 63 (D): H 8.855 8.855 8.252 0.603 RESID 64 (E): N 121.428 121.428 119.494 1.934 RESID 64 (E): HA 4.077 4.077 4.079 -0.002 RESID 64 (E): CA 58.895 58.895 58.688 0.207 RESID 64 (E): CB 29.124 29.124 29.702 -0.578 RESID 64 (E): H 8.053 8.053 7.880 0.173 RESID 65 (K): N 115.778 115.778 115.986 -0.208 RESID 65 (K): HA 4.320 4.320 4.250 0.070 RESID 65 (K): CA 54.830 54.830 56.234 -1.404 RESID 65 (K): CB 33.019 33.019 32.689 0.330 RESID 65 (K): H 7.186 7.186 7.765 -0.579 RESID 66 (G): N 107.578 107.578 106.312 1.266 RESID 66 (G): CA 45.822 45.822 45.130 0.692 RESID 66 (G): H 7.873 7.873 7.707 0.166 RESID 67 (A): N 119.025 119.025 123.486 -4.461 RESID 67 (A): HA 4.022 4.022 4.157 -0.135 RESID 67 (A): CA 51.699 51.699 52.737 -1.038 RESID 67 (A): CB 21.210 21.210 19.220 1.990 RESID 67 (A): H 7.927 7.927 7.712 0.215 RESID 68 (D): N 116.686 116.686 124.421 -7.735 RESID 68 (D): HA 5.071 5.071 4.710 0.361 RESID 68 (D): CA 56.601 56.601 57.746 -1.145 RESID 68 (D): CB 45.008 45.008 42.067 2.941 RESID 68 (D): H 8.793 8.793 8.550 0.243 RESID 69 (V): N 118.623 118.623 118.035 0.588 RESID 69 (V): HA 5.130 5.130 4.380 0.750 RESID 69 (V): CA 60.430 60.430 60.895 -0.465 RESID 69 (V): CB 37.603 37.603 35.444 2.159 RESID 69 (V): H 8.076 8.076 7.970 0.106 RESID 70 (V): N 127.358 127.358 125.891 1.467 RESID 70 (V): HA 4.560 4.560 4.436 0.124 RESID 70 (V): CA 59.943 59.943 61.105 -1.161 RESID 70 (V): CB 34.433 34.433 32.930 1.503 RESID 70 (V): H 8.724 8.724 8.966 -0.242 RESID 71 (V): N 126.739 126.739 128.107 -1.368 RESID 71 (V): HA 4.556 4.556 4.602 -0.046 RESID 71 (V): CA 60.852 60.852 60.030 0.822 RESID 71 (V): CB 34.062 34.062 31.141 2.921 RESID 71 (V): H 8.891 8.891 8.707 0.184 RESID 72 (L): N 127.581 127.581 131.217 -3.636 RESID 72 (L): HA 4.448 4.448 4.432 0.016 RESID 72 (L): CA 55.720 55.720 55.240 0.480 RESID 72 (L): CB 41.631 41.631 39.884 1.747 RESID 72 (L): H 8.802 8.802 8.710 0.092 RESID 73 (T): N 114.207 114.207 116.160 -1.953 RESID 73 (T): HA 4.420 4.420 4.131 0.289 RESID 73 (T): CA 61.516 61.516 63.712 -2.196 RESID 73 (T): CB 69.462 69.462 68.899 0.563 RESID 73 (T): H 8.631 8.631 8.200 0.431 RESID 74 (S): N 116.164 116.164 119.087 -2.923 RESID 74 (S): HA 4.542 4.542 4.178 0.364 RESID 74 (S): CA 58.066 58.066 58.289 -0.223 RESID 74 (S): CB 63.962 63.962 62.616 1.346 RESID 74 (S): H 8.137 8.137 7.556 0.581 RESID 75 (G): N 110.048 110.048 109.935 0.113 RESID 75 (G): CA 45.284 45.284 45.652 -0.368 RESID 75 (G): H 8.574 8.574 8.676 -0.102 RESID 76 (Q): N 119.520 119.520 116.941 2.579 RESID 76 (Q): HA 4.499 4.499 4.011 0.488 RESID 76 (Q): CA 55.969 55.969 56.508 -0.538 RESID 76 (Q): CB 29.761 29.761 27.176 2.585 RESID 76 (Q): H 8.393 8.393 8.015 0.378 RESID 77 (T): N 113.213 113.213 114.931 -1.718 RESID 77 (T): HA 4.432 4.432 4.055 0.377 RESID 77 (T): CA 61.408 61.408 63.330 -1.922 RESID 77 (T): CB 69.786 69.786 69.034 0.752 RESID 77 (T): H 8.105 8.105 7.989 0.116 RESID 78 (E): N 120.912 120.912 119.579 1.333 RESID 78 (E): HA 4.248 4.248 4.078 0.170 RESID 78 (E): CA 56.990 56.990 57.085 -0.095 RESID 78 (E): CB 29.789 29.789 28.685 1.104 RESID 78 (E): H 8.454 8.454 8.325 0.129 RESID 79 (N): N 117.094 117.094 118.390 -1.296 RESID 79 (N): HA 4.605 4.605 4.668 -0.063 RESID 79 (N): CA 53.760 53.760 53.964 -0.204 RESID 79 (N): CB 38.731 38.731 39.303 -0.572 RESID 79 (N): H 8.329 8.329 8.671 -0.342 RESID 80 (K): N 118.942 118.942 121.512 -2.570 RESID 80 (K): HA 4.307 4.307 4.539 -0.232 RESID 80 (K): CA 56.116 56.116 56.103 0.013 RESID 80 (K): CB 33.378 33.378 32.708 0.670 RESID 80 (K): H 7.910 7.910 7.868 0.042 RESID 81 (I): N 119.677 119.677 119.981 -0.304 RESID 81 (I): HA 4.306 4.306 4.580 -0.274 RESID 81 (I): CA 60.526 60.526 59.766 0.760 RESID 81 (I): CB 40.050 40.050 41.038 -0.988 RESID 81 (I): H 8.341 8.341 7.845 0.496 RESID 82 (H): N 121.812 121.812 119.469 2.343 RESID 82 (H): HA 4.776 4.776 4.600 0.176 RESID 82 (H): CA 54.684 54.684 56.123 -1.439 RESID 82 (H): CB 28.930 28.930 30.248 -1.319 RESID 82 (H): H 8.472 8.472 8.381 0.091 RESID 83 (G): N 111.641 111.641 108.438 3.203 RESID 83 (G): CA 45.124 45.124 44.794 0.330 RESID 83 (G): H 8.334 8.334 8.067 0.267 RESID 84 (T): N 112.460 112.460 113.242 -0.782 RESID 84 (T): HA 5.037 5.037 5.092 -0.055 RESID 84 (T): CA 60.301 60.301 59.977 0.324 RESID 84 (T): CB 72.048 72.048 71.053 0.995 RESID 84 (T): H 8.125 8.125 7.590 0.535 RESID 85 (A): N 122.513 122.513 126.460 -3.947 RESID 85 (A): HA 4.959 4.959 5.184 -0.225 RESID 85 (A): CA 51.270 51.270 50.891 0.379 RESID 85 (A): CB 23.843 23.843 22.588 1.255 RESID 85 (A): H 8.841 8.841 8.927 -0.086 RESID 86 (D): N 121.651 121.651 125.551 -3.900 RESID 86 (D): HA 5.198 5.198 4.932 0.266 RESID 86 (D): CA 53.477 53.477 54.602 -1.125 RESID 86 (D): CB 43.329 43.329 42.523 0.805 RESID 86 (D): H 8.506 8.506 8.431 0.075 RESID 87 (I): N 111.376 111.376 118.611 -7.235 RESID 87 (I): HA 5.379 5.379 5.163 0.216 RESID 87 (I): CA 58.189 58.189 59.970 -1.781 RESID 87 (I): CB 41.389 41.389 39.165 2.224 RESID 87 (I): H 7.966 7.966 8.320 -0.354 RESID 88 (Y): N 118.138 118.138 126.047 -7.909 RESID 88 (Y): HA 5.443 5.443 5.115 0.328 RESID 88 (Y): CA 57.017 57.017 56.575 0.441 RESID 88 (Y): CB 44.174 44.174 42.911 1.263 RESID 88 (Y): H 8.754 8.754 9.051 -0.297 RESID 89 (K): N 123.705 123.705 120.917 2.788 RESID 89 (K): HA 5.177 5.177 5.192 -0.015 RESID 89 (K): CA 54.466 54.466 53.514 0.952 RESID 89 (K): CB 37.138 37.138 35.329 1.809 RESID 89 (K): H 9.595 9.595 8.942 0.653 RESID 90 (K): N 129.328 129.328 125.135 4.193 RESID 90 (K): HA 3.820 3.820 4.397 -0.577 RESID 90 (K): CA 57.666 57.666 56.648 1.018 RESID 90 (K): CB 32.827 32.827 33.196 -0.369 RESID 90 (K): H 10.195 10.195 8.829 1.366 RESID 91 (K): N 126.034 126.034 128.134 -2.100 RESID 91 (K): HA 4.110 4.110 4.175 -0.065 RESID 91 (K): CA 57.325 57.325 56.330 0.995 RESID 91 (K): CB 33.325 33.325 31.365 1.960 RESID 91 (K): H 8.459 8.459 8.318 0.141 RESID 92 (L): N 123.360 123.360 125.556 -2.196 RESID 92 (L): HA 4.285 4.285 4.381 -0.096 RESID 92 (L): CA 54.817 54.817 54.489 0.328 RESID 92 (L): CB 42.315 42.315 40.620 1.695 RESID 92 (L): H 8.266 8.266 8.278 -0.012 RESID 93 (E): N 121.993 121.993 122.839 -0.846 RESID 93 (E): HA 4.224 4.224 4.426 -0.202 RESID 93 (E): CA 55.832 55.832 56.019 -0.187 RESID 93 (E): CB 30.425 30.425 31.366 -0.941 RESID 93 (E): H 8.311 8.311 8.038 0.273 RESID 94 (H): N 119.802 119.802 122.565 -2.763 RESID 94 (H): HA 4.636 4.636 4.725 -0.089 RESID 94 (H): CA 55.059 55.059 55.959 -0.900 RESID 94 (H): CB 29.131 29.131 30.728 -1.597 RESID 94 (H): H 8.567 8.567 8.518 0.049 RESID 95 (H): N 119.430 119.430 119.989 -0.559 RESID 95 (H): HA 4.637 4.637 4.890 -0.253 RESID 95 (H): CA 55.174 55.174 55.734 -0.560 RESID 95 (H): CB 29.082 29.082 30.530 -1.448 RESID 95 (H): H 8.600 8.600 8.011 0.589 N HA C CA CB H RESID 24 (I): -0.738 0.370 0.441 0.038 1.485 0.101 RESID 25 (M): -0.353 -0.090 0.968 0.126 0.211 -0.044 RESID 26 (K): 2.090 -0.301 0.530 0.710 -0.442 0.501 RESID 27 (K): 4.495 -0.232 -1.499 1.371 0.262 0.655 RESID 28 (T): -7.404 0.062 ----- -1.589 -0.483 -0.424 RESID 29 (D): -2.303 0.095 ----- -0.428 0.080 -0.897 RESID 30 (F): 3.333 -0.206 ----- 0.776 -0.670 0.403 RESID 31 (D): -2.736 0.021 ----- -0.751 -0.491 0.216 RESID 32 (K): -4.288 0.068 ----- -0.083 0.688 -1.025 RESID 33 (V): -2.796 0.170 ----- -0.144 0.965 -0.020 RESID 34 (A): -1.539 0.045 ----- 0.276 1.255 -0.720 RESID 35 (S): -1.094 0.117 ----- -0.341 -0.061 -0.307 RESID 36 (E): 1.038 -0.065 ----- 0.781 -0.619 0.563 RESID 37 (Y): -1.497 -0.488 ----- 1.272 1.794 0.134 RESID 38 (T): -0.001 -0.103 ----- -0.164 0.276 0.222 RESID 39 (K): 1.809 0.034 ----- 1.312 0.194 0.464 RESID 40 (I): 0.751 -0.010 ----- 0.524 0.682 0.349 RESID 41 (G): -1.007 ----- ----- -0.339 ----- -0.102 RESID 42 (T): -0.253 0.459 ----- -0.625 1.635 -0.005 RESID 43 (I): -4.124 -0.056 ----- 0.470 1.730 0.209 RESID 44 (S): -3.261 -0.053 ----- -0.187 0.916 0.028 RESID 45 (T): -4.704 -0.086 ----- -0.187 -0.412 -0.252 RESID 46 (T): -2.504 0.196 ----- -2.110 1.891 -0.190 RESID 47 (G): -4.582 ----- ----- -0.964 ----- 0.473 RESID 48 (E): -2.702 0.075 ----- -0.778 -1.193 -0.240 RESID 49 (M): 2.999 0.702 ----- -2.943 4.887 0.086 RESID 50 (S): 3.447 -0.209 ----- 1.136 -2.091 1.209 RESID 51 (P): ----- 0.083 ----- 0.388 0.211 ----- RESID 52 (L): -0.046 -0.099 ----- 0.186 0.982 0.181 RESID 53 (D): 0.149 -0.051 ----- -0.678 -0.981 -0.962 RESID 54 (A): 1.305 0.294 ----- -0.474 -0.056 0.663 RESID 55 (R): -0.814 -0.109 ----- 0.192 0.114 0.198 RESID 56 (E): -2.367 0.022 ----- -0.680 -0.627 -0.394 RESID 57 (D): -0.740 -0.085 ----- 0.623 1.734 0.158 RESID 58 (L): -2.677 -0.001 ----- -0.724 -0.311 0.049 RESID 59 (I): 0.110 -0.247 ----- 0.256 0.075 -0.303 RESID 60 (K): -1.031 0.169 ----- -0.340 -0.104 -0.080 RESID 61 (K): 0.661 -0.045 ----- -0.176 1.190 0.125 RESID 62 (A): 0.211 -0.262 ----- -0.120 0.860 0.355 RESID 63 (D): 1.823 0.072 ----- -0.045 -2.224 0.603 RESID 64 (E): 1.934 -0.002 ----- 0.207 -0.578 0.173 RESID 65 (K): -0.208 0.070 ----- -1.404 0.330 -0.579 RESID 66 (G): 1.266 ----- ----- 0.692 ----- 0.166 RESID 67 (A): -4.461 -0.135 ----- -1.038 1.990 0.215 RESID 68 (D): -7.735 0.361 ----- -1.145 2.941 0.243 RESID 69 (V): 0.588 0.750 ----- -0.465 2.159 0.106 RESID 70 (V): 1.467 0.124 ----- -1.161 1.503 -0.242 RESID 71 (V): -1.368 -0.046 ----- 0.822 2.921 0.184 RESID 72 (L): -3.636 0.016 ----- 0.480 1.747 0.092 RESID 73 (T): -1.953 0.289 ----- -2.196 0.563 0.431 RESID 74 (S): -2.923 0.364 ----- -0.223 1.346 0.581 RESID 75 (G): 0.113 ----- ----- -0.368 ----- -0.102 RESID 76 (Q): 2.579 0.488 ----- -0.538 2.585 0.378 RESID 77 (T): -1.718 0.377 ----- -1.922 0.752 0.116 RESID 78 (E): 1.333 0.170 ----- -0.095 1.104 0.129 RESID 79 (N): -1.296 -0.063 ----- -0.204 -0.572 -0.342 RESID 80 (K): -2.570 -0.232 ----- 0.013 0.670 0.042 RESID 81 (I): -0.304 -0.274 ----- 0.760 -0.988 0.496 RESID 82 (H): 2.343 0.176 ----- -1.439 -1.319 0.091 RESID 83 (G): 3.203 ----- ----- 0.330 ----- 0.267 RESID 84 (T): -0.782 -0.055 ----- 0.324 0.995 0.535 RESID 85 (A): -3.947 -0.225 ----- 0.379 1.255 -0.086 RESID 86 (D): -3.900 0.266 ----- -1.125 0.805 0.075 RESID 87 (I): -7.235 0.216 ----- -1.781 2.224 -0.354 RESID 88 (Y): -7.909 0.328 ----- 0.441 1.263 -0.297 RESID 89 (K): 2.788 -0.015 ----- 0.952 1.809 0.653 RESID 90 (K): 4.193 -0.577 ----- 1.018 -0.369 1.366 RESID 91 (K): -2.100 -0.065 ----- 0.995 1.960 0.141 RESID 92 (L): -2.196 -0.096 ----- 0.328 1.695 -0.012 RESID 93 (E): -0.846 -0.202 ----- -0.187 -0.941 0.273 RESID 94 (H): -2.763 -0.089 ----- -0.900 -1.597 0.049 RESID 95 (H): -0.559 -0.253 ----- -0.560 -1.448 0.589 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 72 Average Difference: 0.996 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 78 Average Difference: -0.061 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 5 Average Difference: 0.019 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 73 Average Difference: 0.186 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 68 Average Difference: -0.566 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 72 Average Difference: -0.096 +/- 0.427 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 121.231 -3.402 RESID 23 (E): HA 4.713 4.713 4.547 0.166 RESID 23 (E): C 174.825 174.825 174.680 0.145 RESID 23 (E): CA 54.363 54.363 54.070 0.293 RESID 23 (E): CB 32.640 32.640 33.116 -0.476 RESID 23 (E): H 7.921 7.921 8.356 -0.435 RESID 24 (I): N 123.913 123.913 124.909 -0.996 RESID 24 (I): HA 4.871 4.871 4.296 0.575 RESID 24 (I): C 176.427 176.427 175.823 0.604 RESID 24 (I): CA 60.288 60.288 60.915 -0.627 RESID 24 (I): CB 38.258 38.258 36.968 1.290 RESID 24 (I): H 8.873 8.873 8.736 0.137 RESID 25 (M): N 127.256 127.256 127.705 -0.449 RESID 25 (M): HA 4.761 4.761 4.808 -0.047 RESID 25 (M): C 175.735 175.735 174.922 0.813 RESID 25 (M): CA 54.339 54.339 54.155 0.184 RESID 25 (M): CB 37.347 37.347 36.384 0.963 RESID 25 (M): H 8.727 8.727 8.868 -0.141 RESID 26 (K): N 123.671 123.671 122.411 1.260 RESID 26 (K): HA 4.315 4.315 4.273 0.042 RESID 26 (K): C 178.259 178.259 177.317 0.942 RESID 26 (K): CA 56.725 56.725 56.254 0.471 RESID 26 (K): CB 32.963 32.963 33.348 -0.385 RESID 26 (K): H 9.189 9.189 8.702 0.487 RESID 27 (K): N 126.369 126.369 122.836 3.533 RESID 27 (K): HA 3.864 3.864 4.045 -0.181 RESID 27 (K): C 177.241 177.241 178.364 -1.123 RESID 27 (K): CA 60.587 60.587 59.589 0.998 RESID 27 (K): CB 32.359 32.359 32.073 0.286 RESID 27 (K): H 8.871 8.871 8.982 -0.111 RESID 28 (T): N 107.099 107.099 114.270 -7.171 RESID 28 (T): HA 4.135 4.135 4.220 -0.085 RESID 28 (T): CA 64.757 64.757 66.923 -2.166 RESID 28 (T): CB 68.084 68.084 68.386 -0.302 RESID 28 (T): H 8.110 8.110 8.326 -0.216 RESID 29 (D): N 119.543 119.543 120.358 -0.815 RESID 29 (D): HA 4.586 4.586 4.443 0.143 RESID 29 (D): CA 56.656 56.656 56.779 -0.123 RESID 29 (D): CB 40.727 40.727 40.613 0.114 RESID 29 (D): H 6.779 6.779 8.332 -1.553 RESID 30 (F): N 123.437 123.437 120.475 2.962 RESID 30 (F): HA 3.936 3.936 4.123 -0.187 RESID 30 (F): CA 60.862 60.862 60.935 -0.073 RESID 30 (F): CB 39.030 39.030 39.166 -0.137 RESID 30 (F): H 8.633 8.633 8.104 0.529 RESID 31 (D): N 117.040 117.040 119.221 -2.181 RESID 31 (D): HA 4.150 4.150 4.199 -0.049 RESID 31 (D): CA 57.075 57.075 57.786 -0.711 RESID 31 (D): CB 39.986 39.986 40.161 -0.175 RESID 31 (D): H 8.650 8.650 8.512 0.138 RESID 32 (K): N 114.800 114.800 117.414 -2.614 RESID 32 (K): HA 4.114 4.114 4.077 0.037 RESID 32 (K): CA 58.387 58.387 58.363 0.024 RESID 32 (K): CB 33.255 33.255 32.767 0.488 RESID 32 (K): H 6.927 6.927 7.726 -0.799 RESID 33 (V): N 109.380 109.380 110.197 -0.817 RESID 33 (V): HA 4.619 4.619 4.444 0.175 RESID 33 (V): CA 60.060 60.060 60.373 -0.313 RESID 33 (V): CB 32.434 32.434 32.258 0.176 RESID 33 (V): H 7.404 7.404 7.426 -0.022 RESID 34 (A): N 124.530 124.530 125.891 -1.361 RESID 34 (A): HA 3.016 3.016 3.237 -0.221 RESID 34 (A): CA 55.264 55.264 55.135 0.130 RESID 34 (A): CB 19.394 19.394 18.226 1.169 RESID 34 (A): H 6.714 6.714 7.674 -0.960 RESID 35 (S): N 110.547 110.547 112.170 -1.623 RESID 35 (S): HA 4.324 4.324 4.100 0.224 RESID 35 (S): CA 60.456 60.456 61.348 -0.892 RESID 35 (S): CB 62.536 62.536 62.820 -0.284 RESID 35 (S): H 8.121 8.121 8.410 -0.289 RESID 36 (E): N 119.216 119.216 117.759 1.457 RESID 36 (E): HA 4.273 4.273 4.231 0.042 RESID 36 (E): CA 55.787 55.787 55.344 0.442 RESID 36 (E): CB 29.085 29.085 29.468 -0.383 RESID 36 (E): H 8.305 8.305 7.543 0.762 RESID 37 (Y): N 117.179 117.179 117.924 -0.745 RESID 37 (Y): HA 5.150 5.150 5.347 -0.197 RESID 37 (Y): CA 57.956 57.956 56.660 1.296 RESID 37 (Y): CB 44.240 44.240 42.687 1.553 RESID 37 (Y): H 7.922 7.922 7.731 0.191 RESID 38 (T): N 115.546 115.546 115.484 0.062 RESID 38 (T): HA 4.843 4.843 4.831 0.012 RESID 38 (T): CA 60.454 60.454 60.657 -0.203 RESID 38 (T): CB 71.300 71.300 70.766 0.534 RESID 38 (T): H 9.483 9.483 9.278 0.205 RESID 39 (K): N 130.415 130.415 129.371 1.044 RESID 39 (K): HA 3.883 3.883 3.464 0.419 RESID 39 (K): CA 57.615 57.615 55.920 1.694 RESID 39 (K): CB 32.590 32.590 31.254 1.336 RESID 39 (K): H 9.290 9.290 8.928 0.362 RESID 40 (I): N 122.004 122.004 121.485 0.519 RESID 40 (I): HA 4.558 4.558 4.458 0.100 RESID 40 (I): CA 61.052 61.052 60.664 0.388 RESID 40 (I): CB 39.357 39.357 38.738 0.619 RESID 40 (I): H 8.819 8.819 8.257 0.562 RESID 41 (G): N 107.582 107.582 108.295 -0.713 RESID 41 (G): CA 45.206 45.206 45.326 -0.120 RESID 41 (G): H 7.136 7.136 7.305 -0.169 RESID 42 (T): N 115.052 115.052 115.224 -0.172 RESID 42 (T): HA 5.237 5.237 5.141 0.096 RESID 42 (T): CA 60.959 60.959 61.453 -0.494 RESID 42 (T): CB 72.255 72.255 70.627 1.628 RESID 42 (T): H 8.218 8.218 8.203 0.015 RESID 43 (I): N 118.029 118.029 122.268 -4.239 RESID 43 (I): HA 4.787 4.787 4.852 -0.065 RESID 43 (I): CA 59.552 59.552 59.093 0.459 RESID 43 (I): CB 42.701 42.701 40.970 1.731 RESID 43 (I): H 9.129 9.129 8.908 0.221 RESID 44 (S): N 113.484 113.484 114.459 -0.975 RESID 44 (S): HA 5.252 5.252 5.508 -0.256 RESID 44 (S): CA 56.792 56.792 56.757 0.035 RESID 44 (S): CB 66.063 66.063 66.228 -0.165 RESID 44 (S): H 8.335 8.335 8.258 0.077 RESID 45 (T): N 113.454 113.454 114.034 -0.580 RESID 45 (T): HA 4.555 4.555 4.740 -0.185 RESID 45 (T): CA 60.871 60.871 61.077 -0.206 RESID 45 (T): CB 70.060 70.060 69.892 0.168 RESID 45 (T): H 8.375 8.375 8.414 -0.039 RESID 46 (T): N 117.848 117.848 119.224 -1.376 RESID 46 (T): HA 4.401 4.401 4.167 0.234 RESID 46 (T): CA 62.097 62.097 63.015 -0.918 RESID 46 (T): CB 69.387 69.387 67.292 2.095 RESID 46 (T): H 8.542 8.542 8.710 -0.168 RESID 47 (G): N 111.660 111.660 115.363 -3.703 RESID 47 (G): CA 44.883 44.883 44.448 0.435 RESID 47 (G): H 8.325 8.325 7.614 0.711 RESID 48 (E): N 120.153 120.153 121.415 -1.262 RESID 48 (E): HA 4.396 4.396 4.405 -0.009 RESID 48 (E): CA 55.704 55.704 56.673 -0.969 RESID 48 (E): CB 29.594 29.594 29.001 0.593 RESID 48 (E): H 8.437 8.437 8.484 -0.047 RESID 49 (M): N 120.146 120.146 123.772 -3.626 RESID 49 (M): HA 4.696 4.696 4.680 0.016 RESID 49 (M): CA 55.028 55.028 54.519 0.509 RESID 49 (M): CB 36.079 36.079 35.684 0.395 RESID 49 (M): H 8.390 8.390 7.806 0.584 RESID 50 (S): N 118.105 118.105 116.712 1.393 RESID 50 (S): HA 4.780 4.780 4.535 0.245 RESID 50 (S): CA 56.822 56.822 56.616 0.206 RESID 50 (S): CB 62.631 62.631 62.840 -0.209 RESID 50 (S): H 9.023 9.023 8.438 0.585 RESID 51 (P): HA 4.241 4.241 4.158 0.083 RESID 51 (P): CA 66.078 66.078 65.474 0.604 RESID 51 (P): CB 32.007 32.007 31.714 0.293 RESID 52 (L): N 117.624 117.624 119.117 -1.493 RESID 52 (L): HA 4.112 4.112 4.145 -0.033 RESID 52 (L): CA 57.948 57.948 58.188 -0.240 RESID 52 (L): CB 41.592 41.592 41.165 0.427 RESID 52 (L): H 8.169 8.169 8.180 -0.011 RESID 53 (D): N 120.042 120.042 119.850 0.192 RESID 53 (D): HA 4.422 4.422 4.307 0.115 RESID 53 (D): CA 56.748 56.748 57.525 -0.777 RESID 53 (D): CB 39.840 39.840 40.260 -0.420 RESID 53 (D): H 7.515 7.515 7.869 -0.354 RESID 54 (A): N 123.542 123.542 123.303 0.239 RESID 54 (A): HA 4.210 4.210 3.948 0.262 RESID 54 (A): CA 54.800 54.800 55.241 -0.441 RESID 54 (A): CB 18.442 18.442 18.586 -0.144 RESID 54 (A): H 8.806 8.806 8.215 0.591 RESID 55 (R): N 117.281 117.281 118.452 -1.171 RESID 55 (R): HA 3.742 3.742 3.913 -0.171 RESID 55 (R): CA 60.301 60.301 59.796 0.505 RESID 55 (R): CB 30.267 30.267 30.004 0.263 RESID 55 (R): H 7.869 7.869 7.981 -0.112 RESID 56 (E): N 116.048 116.048 118.985 -2.937 RESID 56 (E): HA 4.009 4.009 4.036 -0.027 RESID 56 (E): CA 58.840 58.840 59.476 -0.636 RESID 56 (E): CB 28.690 28.690 29.290 -0.600 RESID 56 (E): H 7.638 7.638 8.012 -0.374 RESID 57 (D): N 120.238 120.238 120.246 -0.008 RESID 57 (D): HA 4.384 4.384 4.410 -0.026 RESID 57 (D): CA 57.474 57.474 57.375 0.099 RESID 57 (D): CB 42.532 42.532 41.029 1.503 RESID 57 (D): H 8.126 8.126 7.750 0.376 RESID 58 (L): N 117.410 117.410 120.150 -2.740 RESID 58 (L): HA 3.861 3.861 3.940 -0.079 RESID 58 (L): CA 57.596 57.596 57.948 -0.352 RESID 58 (L): CB 41.614 41.614 41.921 -0.307 RESID 58 (L): H 8.172 8.172 8.029 0.143 RESID 59 (I): N 118.841 118.841 119.344 -0.503 RESID 59 (I): HA 3.303 3.303 3.497 -0.194 RESID 59 (I): CA 65.757 65.757 65.618 0.139 RESID 59 (I): CB 37.563 37.563 37.489 0.074 RESID 59 (I): H 8.028 8.028 8.250 -0.222 RESID 60 (K): N 119.525 119.525 120.144 -0.619 RESID 60 (K): HA 4.094 4.094 3.807 0.287 RESID 60 (K): CA 59.753 59.753 60.242 -0.490 RESID 60 (K): CB 32.135 32.135 32.331 -0.196 RESID 60 (K): H 7.895 7.895 8.097 -0.202 RESID 61 (K): N 119.257 119.257 118.819 0.438 RESID 61 (K): HA 3.987 3.987 4.220 -0.233 RESID 61 (K): CA 59.274 59.274 59.435 -0.161 RESID 61 (K): CB 33.544 33.544 32.425 1.119 RESID 61 (K): H 8.086 8.086 8.051 0.035 RESID 62 (A): N 122.326 122.326 121.458 0.868 RESID 62 (A): HA 3.773 3.773 4.029 -0.256 RESID 62 (A): CA 55.037 55.037 55.055 -0.018 RESID 62 (A): CB 19.102 19.102 18.182 0.920 RESID 62 (A): H 8.489 8.489 8.029 0.460 RESID 63 (D): N 120.381 120.381 119.080 1.301 RESID 63 (D): HA 4.595 4.595 4.479 0.116 RESID 63 (D): CA 57.080 57.080 57.050 0.030 RESID 63 (D): CB 39.029 39.029 41.189 -2.160 RESID 63 (D): H 8.855 8.855 8.281 0.574 RESID 64 (E): N 121.428 121.428 120.368 1.060 RESID 64 (E): HA 4.077 4.077 4.077 -0.000 RESID 64 (E): CA 58.895 58.895 58.655 0.240 RESID 64 (E): CB 29.124 29.124 29.740 -0.616 RESID 64 (E): H 8.053 8.053 8.071 -0.018 RESID 65 (K): N 115.778 115.778 115.733 0.045 RESID 65 (K): HA 4.320 4.320 4.413 -0.093 RESID 65 (K): CA 54.830 54.830 54.840 -0.010 RESID 65 (K): CB 33.019 33.019 31.991 1.028 RESID 65 (K): H 7.186 7.186 7.726 -0.540 RESID 66 (G): N 107.578 107.578 107.192 0.386 RESID 66 (G): CA 45.822 45.822 45.533 0.289 RESID 66 (G): H 7.873 7.873 7.752 0.121 RESID 67 (A): N 119.025 119.025 122.835 -3.810 RESID 67 (A): HA 4.022 4.022 4.320 -0.298 RESID 67 (A): CA 51.699 51.699 52.091 -0.392 RESID 67 (A): CB 21.210 21.210 19.602 1.608 RESID 67 (A): H 7.927 7.927 7.930 -0.003 RESID 68 (D): N 116.686 116.686 121.856 -5.170 RESID 68 (D): HA 5.071 5.071 4.765 0.306 RESID 68 (D): CA 56.601 56.601 56.286 0.315 RESID 68 (D): CB 45.008 45.008 42.835 2.173 RESID 68 (D): H 8.793 8.793 8.436 0.357 RESID 69 (V): N 118.623 118.623 119.745 -1.122 RESID 69 (V): HA 5.130 5.130 4.152 0.978 RESID 69 (V): CA 60.430 60.430 61.172 -0.742 RESID 69 (V): CB 37.603 37.603 35.433 2.170 RESID 69 (V): H 8.076 8.076 8.111 -0.035 RESID 70 (V): N 127.358 127.358 127.061 0.297 RESID 70 (V): HA 4.560 4.560 4.259 0.301 RESID 70 (V): CA 59.943 59.943 61.433 -1.490 RESID 70 (V): CB 34.433 34.433 32.496 1.937 RESID 70 (V): H 8.724 8.724 8.919 -0.195 RESID 71 (V): N 126.739 126.739 127.759 -1.020 RESID 71 (V): HA 4.556 4.556 4.448 0.108 RESID 71 (V): CA 60.852 60.852 60.828 0.024 RESID 71 (V): CB 34.062 34.062 32.298 1.764 RESID 71 (V): H 8.891 8.891 8.724 0.167 RESID 72 (L): N 127.581 127.581 129.177 -1.596 RESID 72 (L): HA 4.448 4.448 4.229 0.219 RESID 72 (L): CA 55.720 55.720 54.979 0.741 RESID 72 (L): CB 41.631 41.631 39.354 2.277 RESID 72 (L): H 8.802 8.802 8.487 0.315 RESID 73 (T): N 114.207 114.207 116.959 -2.752 RESID 73 (T): HA 4.420 4.420 4.272 0.148 RESID 73 (T): CA 61.516 61.516 62.921 -1.405 RESID 73 (T): CB 69.462 69.462 68.735 0.727 RESID 73 (T): H 8.631 8.631 8.289 0.342 RESID 74 (S): N 116.164 116.164 118.082 -1.918 RESID 74 (S): HA 4.542 4.542 4.254 0.288 RESID 74 (S): CA 58.066 58.066 59.803 -1.737 RESID 74 (S): CB 63.962 63.962 63.541 0.421 RESID 74 (S): H 8.137 8.137 7.764 0.373 RESID 75 (G): N 110.048 110.048 109.941 0.107 RESID 75 (G): CA 45.284 45.284 44.707 0.577 RESID 75 (G): H 8.574 8.574 7.413 1.161 RESID 76 (Q): N 119.520 119.520 123.715 -4.195 RESID 76 (Q): HA 4.499 4.499 4.252 0.247 RESID 76 (Q): CA 55.969 55.969 56.117 -0.148 RESID 76 (Q): CB 29.761 29.761 27.905 1.856 RESID 76 (Q): H 8.393 8.393 8.634 -0.241 RESID 77 (T): N 113.213 113.213 120.777 -7.564 RESID 77 (T): HA 4.432 4.432 4.215 0.217 RESID 77 (T): CA 61.408 61.408 61.927 -0.519 RESID 77 (T): CB 69.786 69.786 69.189 0.597 RESID 77 (T): H 8.105 8.105 8.383 -0.278 RESID 78 (E): N 120.912 120.912 119.915 0.997 RESID 78 (E): HA 4.248 4.248 3.825 0.423 RESID 78 (E): CA 56.990 56.990 58.777 -1.787 RESID 78 (E): CB 29.789 29.789 27.837 1.952 RESID 78 (E): H 8.454 8.454 8.641 -0.187 RESID 79 (N): N 117.094 117.094 119.615 -2.521 RESID 79 (N): HA 4.605 4.605 4.540 0.065 RESID 79 (N): CA 53.760 53.760 54.986 -1.226 RESID 79 (N): CB 38.731 38.731 39.245 -0.514 RESID 79 (N): H 8.329 8.329 8.200 0.129 RESID 80 (K): N 118.942 118.942 120.595 -1.653 RESID 80 (K): HA 4.307 4.307 4.505 -0.198 RESID 80 (K): CA 56.116 56.116 55.780 0.336 RESID 80 (K): CB 33.378 33.378 31.876 1.502 RESID 80 (K): H 7.910 7.910 8.147 -0.237 RESID 81 (I): N 119.677 119.677 120.597 -0.920 RESID 81 (I): HA 4.306 4.306 4.611 -0.305 RESID 81 (I): CA 60.526 60.526 59.863 0.663 RESID 81 (I): CB 40.050 40.050 40.658 -0.608 RESID 81 (I): H 8.341 8.341 8.382 -0.041 RESID 82 (H): N 121.812 121.812 115.112 6.700 RESID 82 (H): HA 4.776 4.776 4.818 -0.042 RESID 82 (H): CA 54.684 54.684 55.691 -1.008 RESID 82 (H): CB 28.930 28.930 31.838 -2.909 RESID 82 (H): H 8.472 8.472 8.406 0.066 RESID 83 (G): N 111.641 111.641 110.493 1.148 RESID 83 (G): CA 45.124 45.124 44.667 0.457 RESID 83 (G): H 8.334 8.334 7.325 1.009 RESID 84 (T): N 112.460 112.460 118.594 -6.134 RESID 84 (T): HA 5.037 5.037 4.865 0.172 RESID 84 (T): CA 60.301 60.301 61.190 -0.889 RESID 84 (T): CB 72.048 72.048 70.320 1.728 RESID 84 (T): H 8.125 8.125 7.876 0.249 RESID 85 (A): N 122.513 122.513 128.372 -5.859 RESID 85 (A): HA 4.959 4.959 5.269 -0.310 RESID 85 (A): CA 51.270 51.270 49.831 1.439 RESID 85 (A): CB 23.843 23.843 22.701 1.142 RESID 85 (A): H 8.841 8.841 8.869 -0.028 RESID 86 (D): N 121.651 121.651 124.652 -3.001 RESID 86 (D): HA 5.198 5.198 4.864 0.334 RESID 86 (D): CA 53.477 53.477 54.246 -0.769 RESID 86 (D): CB 43.329 43.329 42.449 0.880 RESID 86 (D): H 8.506 8.506 8.269 0.237 RESID 87 (I): N 111.376 111.376 120.317 -8.941 RESID 87 (I): HA 5.379 5.379 5.043 0.336 RESID 87 (I): CA 58.189 58.189 59.784 -1.595 RESID 87 (I): CB 41.389 41.389 39.356 2.033 RESID 87 (I): H 7.966 7.966 8.312 -0.346 RESID 88 (Y): N 118.138 118.138 125.350 -7.212 RESID 88 (Y): HA 5.443 5.443 5.549 -0.106 RESID 88 (Y): CA 57.017 57.017 56.441 0.576 RESID 88 (Y): CB 44.174 44.174 43.280 0.894 RESID 88 (Y): H 8.754 8.754 8.967 -0.213 RESID 89 (K): N 123.705 123.705 121.877 1.828 RESID 89 (K): HA 5.177 5.177 5.098 0.079 RESID 89 (K): CA 54.466 54.466 54.260 0.207 RESID 89 (K): CB 37.138 37.138 35.921 1.217 RESID 89 (K): H 9.595 9.595 8.987 0.608 RESID 90 (K): N 129.328 129.328 128.623 0.705 RESID 90 (K): HA 3.820 3.820 4.597 -0.777 RESID 90 (K): CA 57.666 57.666 56.855 0.811 RESID 90 (K): CB 32.827 32.827 33.020 -0.194 RESID 90 (K): H 10.195 10.195 8.774 1.421 RESID 91 (K): N 126.034 126.034 127.917 -1.883 RESID 91 (K): HA 4.110 4.110 4.174 -0.064 RESID 91 (K): CA 57.325 57.325 56.889 0.436 RESID 91 (K): CB 33.325 33.325 31.846 1.479 RESID 91 (K): H 8.459 8.459 8.395 0.064 RESID 92 (L): N 123.360 123.360 127.167 -3.807 RESID 92 (L): HA 4.285 4.285 4.675 -0.390 RESID 92 (L): CA 54.817 54.817 53.724 1.093 RESID 92 (L): CB 42.315 42.315 41.825 0.490 RESID 92 (L): H 8.266 8.266 8.525 -0.259 RESID 93 (E): N 121.993 121.993 124.284 -2.291 RESID 93 (E): HA 4.224 4.224 4.056 0.168 RESID 93 (E): CA 55.832 55.832 58.089 -2.257 RESID 93 (E): CB 30.425 30.425 29.918 0.507 RESID 93 (E): H 8.311 8.311 8.857 -0.546 RESID 94 (H): N 119.802 119.802 119.200 0.602 RESID 94 (H): HA 4.636 4.636 4.831 -0.195 RESID 94 (H): CA 55.059 55.059 55.290 -0.231 RESID 94 (H): CB 29.131 29.131 28.775 0.356 RESID 94 (H): H 8.567 8.567 8.424 0.143 RESID 95 (H): N 119.430 119.430 126.272 -6.842 RESID 95 (H): HA 4.637 4.637 4.748 -0.111 RESID 95 (H): CA 55.174 55.174 55.509 -0.335 RESID 95 (H): CB 29.082 29.082 28.635 0.447 RESID 95 (H): H 8.600 8.600 8.937 -0.337 N HA C CA CB H RESID 24 (I): -0.996 0.575 0.604 -0.627 1.290 0.137 RESID 25 (M): -0.449 -0.047 0.813 0.184 0.963 -0.141 RESID 26 (K): 1.260 0.042 0.942 0.471 -0.385 0.487 RESID 27 (K): 3.533 -0.181 -1.123 0.998 0.286 -0.111 RESID 28 (T): -7.171 -0.085 ----- -2.166 -0.302 -0.216 RESID 29 (D): -0.815 0.143 ----- -0.123 0.114 -1.553 RESID 30 (F): 2.962 -0.187 ----- -0.073 -0.137 0.529 RESID 31 (D): -2.181 -0.049 ----- -0.711 -0.175 0.138 RESID 32 (K): -2.614 0.037 ----- 0.024 0.488 -0.799 RESID 33 (V): -0.817 0.175 ----- -0.313 0.176 -0.022 RESID 34 (A): -1.361 -0.221 ----- 0.130 1.169 -0.960 RESID 35 (S): -1.623 0.224 ----- -0.892 -0.284 -0.289 RESID 36 (E): 1.457 0.042 ----- 0.442 -0.383 0.762 RESID 37 (Y): -0.745 -0.197 ----- 1.296 1.553 0.191 RESID 38 (T): 0.062 0.012 ----- -0.203 0.534 0.205 RESID 39 (K): 1.044 0.419 ----- 1.694 1.336 0.362 RESID 40 (I): 0.519 0.100 ----- 0.388 0.619 0.562 RESID 41 (G): -0.713 ----- ----- -0.120 ----- -0.169 RESID 42 (T): -0.172 0.096 ----- -0.494 1.628 0.015 RESID 43 (I): -4.239 -0.065 ----- 0.459 1.731 0.221 RESID 44 (S): -0.975 -0.256 ----- 0.035 -0.165 0.077 RESID 45 (T): -0.580 -0.185 ----- -0.206 0.168 -0.039 RESID 46 (T): -1.376 0.234 ----- -0.918 2.095 -0.168 RESID 47 (G): -3.703 ----- ----- 0.435 ----- 0.711 RESID 48 (E): -1.262 -0.009 ----- -0.969 0.593 -0.047 RESID 49 (M): -3.626 0.016 ----- 0.509 0.395 0.584 RESID 50 (S): 1.393 0.245 ----- 0.206 -0.209 0.585 RESID 51 (P): ----- 0.083 ----- 0.604 0.293 ----- RESID 52 (L): -1.493 -0.033 ----- -0.240 0.427 -0.011 RESID 53 (D): 0.192 0.115 ----- -0.777 -0.420 -0.354 RESID 54 (A): 0.239 0.262 ----- -0.441 -0.144 0.591 RESID 55 (R): -1.171 -0.171 ----- 0.505 0.263 -0.112 RESID 56 (E): -2.937 -0.027 ----- -0.636 -0.600 -0.374 RESID 57 (D): -0.008 -0.026 ----- 0.099 1.503 0.376 RESID 58 (L): -2.740 -0.079 ----- -0.352 -0.307 0.143 RESID 59 (I): -0.503 -0.194 ----- 0.139 0.074 -0.222 RESID 60 (K): -0.619 0.287 ----- -0.490 -0.196 -0.202 RESID 61 (K): 0.438 -0.233 ----- -0.161 1.119 0.035 RESID 62 (A): 0.868 -0.256 ----- -0.018 0.920 0.460 RESID 63 (D): 1.301 0.116 ----- 0.030 -2.160 0.574 RESID 64 (E): 1.060 -0.000 ----- 0.240 -0.616 -0.018 RESID 65 (K): 0.045 -0.093 ----- -0.010 1.028 -0.540 RESID 66 (G): 0.386 ----- ----- 0.289 ----- 0.121 RESID 67 (A): -3.810 -0.298 ----- -0.392 1.608 -0.003 RESID 68 (D): -5.170 0.306 ----- 0.315 2.173 0.357 RESID 69 (V): -1.122 0.978 ----- -0.742 2.170 -0.035 RESID 70 (V): 0.297 0.301 ----- -1.490 1.937 -0.195 RESID 71 (V): -1.020 0.108 ----- 0.024 1.764 0.167 RESID 72 (L): -1.596 0.219 ----- 0.741 2.277 0.315 RESID 73 (T): -2.752 0.148 ----- -1.405 0.727 0.342 RESID 74 (S): -1.918 0.288 ----- -1.737 0.421 0.373 RESID 75 (G): 0.107 ----- ----- 0.577 ----- 1.161 RESID 76 (Q): -4.195 0.247 ----- -0.148 1.856 -0.241 RESID 77 (T): -7.564 0.217 ----- -0.519 0.597 -0.278 RESID 78 (E): 0.997 0.423 ----- -1.787 1.952 -0.187 RESID 79 (N): -2.521 0.065 ----- -1.226 -0.514 0.129 RESID 80 (K): -1.653 -0.198 ----- 0.336 1.502 -0.237 RESID 81 (I): -0.920 -0.305 ----- 0.663 -0.608 -0.041 RESID 82 (H): 6.700 -0.042 ----- -1.008 -2.909 0.066 RESID 83 (G): 1.148 ----- ----- 0.457 ----- 1.009 RESID 84 (T): -6.134 0.172 ----- -0.889 1.728 0.249 RESID 85 (A): -5.859 -0.310 ----- 1.439 1.142 -0.028 RESID 86 (D): -3.001 0.334 ----- -0.769 0.880 0.237 RESID 87 (I): -8.941 0.336 ----- -1.595 2.033 -0.346 RESID 88 (Y): -7.212 -0.106 ----- 0.576 0.894 -0.213 RESID 89 (K): 1.828 0.079 ----- 0.207 1.217 0.608 RESID 90 (K): 0.705 -0.777 ----- 0.811 -0.194 1.421 RESID 91 (K): -1.883 -0.064 ----- 0.436 1.479 0.064 RESID 92 (L): -3.807 -0.390 ----- 1.093 0.490 -0.259 RESID 93 (E): -2.291 0.168 ----- -2.257 0.507 -0.546 RESID 94 (H): 0.602 -0.195 ----- -0.231 0.356 0.143 RESID 95 (H): -6.842 -0.111 ----- -0.335 0.447 -0.337 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 72 Average Difference: 1.380 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 78 Average Difference: -0.068 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.799 ppm Count: 5 Average Difference: -0.276 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.805 ppm Count: 73 Average Difference: 0.141 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 68 Average Difference: -0.584 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 72 Average Difference: -0.066 +/- 0.460 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 117.276 0.553 RESID 23 (E): HA 4.713 4.713 4.617 0.096 RESID 23 (E): C 174.825 174.825 174.422 0.403 RESID 23 (E): CA 54.363 54.363 54.696 -0.333 RESID 23 (E): CB 32.640 32.640 32.844 -0.204 RESID 23 (E): H 7.921 7.921 8.462 -0.541 RESID 24 (I): N 123.913 123.913 123.116 0.797 RESID 24 (I): HA 4.871 4.871 4.607 0.264 RESID 24 (I): C 176.427 176.427 175.959 0.468 RESID 24 (I): CA 60.288 60.288 60.385 -0.097 RESID 24 (I): CB 38.258 38.258 37.758 0.499 RESID 24 (I): H 8.873 8.873 8.616 0.257 RESID 25 (M): N 127.256 127.256 127.663 -0.407 RESID 25 (M): HA 4.761 4.761 4.832 -0.071 RESID 25 (M): C 175.735 175.735 174.851 0.884 RESID 25 (M): CA 54.339 54.339 54.268 0.071 RESID 25 (M): CB 37.347 37.347 36.711 0.636 RESID 25 (M): H 8.727 8.727 9.021 -0.294 RESID 26 (K): N 123.671 123.671 121.645 2.026 RESID 26 (K): HA 4.315 4.315 4.368 -0.053 RESID 26 (K): C 178.259 178.259 177.372 0.887 RESID 26 (K): CA 56.725 56.725 56.112 0.613 RESID 26 (K): CB 32.963 32.963 33.386 -0.423 RESID 26 (K): H 9.189 9.189 8.692 0.497 RESID 27 (K): N 126.369 126.369 122.998 3.371 RESID 27 (K): HA 3.864 3.864 4.077 -0.213 RESID 27 (K): C 177.241 177.241 178.398 -1.157 RESID 27 (K): CA 60.587 60.587 59.844 0.743 RESID 27 (K): CB 32.359 32.359 32.167 0.192 RESID 27 (K): H 8.871 8.871 9.006 -0.135 RESID 28 (T): N 107.099 107.099 113.953 -6.854 RESID 28 (T): HA 4.135 4.135 4.297 -0.162 RESID 28 (T): CA 64.757 64.757 66.995 -2.238 RESID 28 (T): CB 68.084 68.084 68.274 -0.190 RESID 28 (T): H 8.110 8.110 8.447 -0.337 RESID 29 (D): N 119.543 119.543 120.715 -1.172 RESID 29 (D): HA 4.586 4.586 4.454 0.132 RESID 29 (D): CA 56.656 56.656 57.196 -0.540 RESID 29 (D): CB 40.727 40.727 40.453 0.274 RESID 29 (D): H 6.779 6.779 8.464 -1.685 RESID 30 (F): N 123.437 123.437 121.042 2.395 RESID 30 (F): HA 3.936 3.936 4.153 -0.217 RESID 30 (F): CA 60.862 60.862 60.574 0.288 RESID 30 (F): CB 39.030 39.030 39.362 -0.332 RESID 30 (F): H 8.633 8.633 8.066 0.567 RESID 31 (D): N 117.040 117.040 119.474 -2.434 RESID 31 (D): HA 4.150 4.150 4.044 0.106 RESID 31 (D): CA 57.075 57.075 57.343 -0.268 RESID 31 (D): CB 39.986 39.986 40.077 -0.091 RESID 31 (D): H 8.650 8.650 8.304 0.346 RESID 32 (K): N 114.800 114.800 119.397 -4.597 RESID 32 (K): HA 4.114 4.114 3.984 0.130 RESID 32 (K): CA 58.387 58.387 58.834 -0.447 RESID 32 (K): CB 33.255 33.255 32.654 0.601 RESID 32 (K): H 6.927 6.927 7.567 -0.640 RESID 33 (V): N 109.380 109.380 111.367 -1.987 RESID 33 (V): HA 4.619 4.619 4.380 0.239 RESID 33 (V): CA 60.060 60.060 59.936 0.124 RESID 33 (V): CB 32.434 32.434 31.261 1.173 RESID 33 (V): H 7.404 7.404 7.436 -0.032 RESID 34 (A): N 124.530 124.530 125.790 -1.260 RESID 34 (A): HA 3.016 3.016 2.896 0.120 RESID 34 (A): CA 55.264 55.264 54.895 0.369 RESID 34 (A): CB 19.394 19.394 17.869 1.525 RESID 34 (A): H 6.714 6.714 7.425 -0.711 RESID 35 (S): N 110.547 110.547 112.243 -1.696 RESID 35 (S): HA 4.324 4.324 4.125 0.199 RESID 35 (S): CA 60.456 60.456 61.234 -0.778 RESID 35 (S): CB 62.536 62.536 62.754 -0.218 RESID 35 (S): H 8.121 8.121 8.340 -0.219 RESID 36 (E): N 119.216 119.216 118.462 0.754 RESID 36 (E): HA 4.273 4.273 4.172 0.101 RESID 36 (E): CA 55.787 55.787 55.682 0.105 RESID 36 (E): CB 29.085 29.085 29.560 -0.475 RESID 36 (E): H 8.305 8.305 7.616 0.689 RESID 37 (Y): N 117.179 117.179 117.290 -0.111 RESID 37 (Y): HA 5.150 5.150 5.574 -0.424 RESID 37 (Y): CA 57.956 57.956 56.782 1.174 RESID 37 (Y): CB 44.240 44.240 41.899 2.341 RESID 37 (Y): H 7.922 7.922 7.754 0.168 RESID 38 (T): N 115.546 115.546 118.381 -2.835 RESID 38 (T): HA 4.843 4.843 4.855 -0.012 RESID 38 (T): CA 60.454 60.454 60.236 0.218 RESID 38 (T): CB 71.300 71.300 71.036 0.264 RESID 38 (T): H 9.483 9.483 9.187 0.296 RESID 39 (K): N 130.415 130.415 130.293 0.122 RESID 39 (K): HA 3.883 3.883 4.150 -0.267 RESID 39 (K): CA 57.615 57.615 56.839 0.776 RESID 39 (K): CB 32.590 32.590 32.496 0.094 RESID 39 (K): H 9.290 9.290 9.000 0.290 RESID 40 (I): N 122.004 122.004 122.195 -0.191 RESID 40 (I): HA 4.558 4.558 4.491 0.067 RESID 40 (I): CA 61.052 61.052 60.484 0.568 RESID 40 (I): CB 39.357 39.357 38.816 0.541 RESID 40 (I): H 8.819 8.819 8.464 0.355 RESID 41 (G): N 107.582 107.582 108.534 -0.952 RESID 41 (G): CA 45.206 45.206 45.372 -0.166 RESID 41 (G): H 7.136 7.136 7.342 -0.206 RESID 42 (T): N 115.052 115.052 115.724 -0.672 RESID 42 (T): HA 5.237 5.237 4.877 0.360 RESID 42 (T): CA 60.959 60.959 61.734 -0.776 RESID 42 (T): CB 72.255 72.255 70.778 1.477 RESID 42 (T): H 8.218 8.218 8.207 0.011 RESID 43 (I): N 118.029 118.029 122.408 -4.379 RESID 43 (I): HA 4.787 4.787 4.637 0.150 RESID 43 (I): CA 59.552 59.552 59.496 0.056 RESID 43 (I): CB 42.701 42.701 40.813 1.888 RESID 43 (I): H 9.129 9.129 8.877 0.252 RESID 44 (S): N 113.484 113.484 119.125 -5.641 RESID 44 (S): HA 5.252 5.252 4.915 0.337 RESID 44 (S): CA 56.792 56.792 56.336 0.456 RESID 44 (S): CB 66.063 66.063 65.117 0.946 RESID 44 (S): H 8.335 8.335 8.538 -0.203 RESID 45 (T): N 113.454 113.454 118.188 -4.734 RESID 45 (T): HA 4.555 4.555 4.628 -0.073 RESID 45 (T): CA 60.871 60.871 61.534 -0.663 RESID 45 (T): CB 70.060 70.060 69.954 0.106 RESID 45 (T): H 8.375 8.375 8.242 0.133 RESID 46 (T): N 117.848 117.848 111.107 6.741 RESID 46 (T): HA 4.401 4.401 4.168 0.233 RESID 46 (T): CA 62.097 62.097 63.236 -1.139 RESID 46 (T): CB 69.387 69.387 68.933 0.454 RESID 46 (T): H 8.542 8.542 8.570 -0.028 RESID 47 (G): N 111.660 111.660 109.599 2.061 RESID 47 (G): CA 44.883 44.883 44.691 0.192 RESID 47 (G): H 8.325 8.325 7.364 0.961 RESID 48 (E): N 120.153 120.153 121.185 -1.032 RESID 48 (E): HA 4.396 4.396 4.189 0.207 RESID 48 (E): CA 55.704 55.704 56.676 -0.972 RESID 48 (E): CB 29.594 29.594 27.612 1.982 RESID 48 (E): H 8.437 8.437 8.594 -0.157 RESID 49 (M): N 120.146 120.146 123.358 -3.212 RESID 49 (M): HA 4.696 4.696 4.640 0.056 RESID 49 (M): CA 55.028 55.028 54.637 0.391 RESID 49 (M): CB 36.079 36.079 34.697 1.381 RESID 49 (M): H 8.390 8.390 7.721 0.669 RESID 50 (S): N 118.105 118.105 116.996 1.109 RESID 50 (S): HA 4.780 4.780 4.563 0.217 RESID 50 (S): CA 56.822 56.822 57.442 -0.620 RESID 50 (S): CB 62.631 62.631 63.113 -0.482 RESID 50 (S): H 9.023 9.023 8.685 0.338 RESID 51 (P): HA 4.241 4.241 4.266 -0.025 RESID 51 (P): CA 66.078 66.078 65.489 0.589 RESID 51 (P): CB 32.007 32.007 31.969 0.038 RESID 52 (L): N 117.624 117.624 119.071 -1.447 RESID 52 (L): HA 4.112 4.112 4.097 0.015 RESID 52 (L): CA 57.948 57.948 57.840 0.108 RESID 52 (L): CB 41.592 41.592 40.718 0.874 RESID 52 (L): H 8.169 8.169 8.219 -0.050 RESID 53 (D): N 120.042 120.042 118.652 1.390 RESID 53 (D): HA 4.422 4.422 4.301 0.121 RESID 53 (D): CA 56.748 56.748 57.272 -0.524 RESID 53 (D): CB 39.840 39.840 40.673 -0.833 RESID 53 (D): H 7.515 7.515 8.116 -0.601 RESID 54 (A): N 123.542 123.542 122.950 0.592 RESID 54 (A): HA 4.210 4.210 3.975 0.235 RESID 54 (A): CA 54.800 54.800 54.976 -0.176 RESID 54 (A): CB 18.442 18.442 18.566 -0.124 RESID 54 (A): H 8.806 8.806 8.110 0.696 RESID 55 (R): N 117.281 117.281 119.091 -1.810 RESID 55 (R): HA 3.742 3.742 3.854 -0.112 RESID 55 (R): CA 60.301 60.301 60.123 0.178 RESID 55 (R): CB 30.267 30.267 30.109 0.158 RESID 55 (R): H 7.869 7.869 8.129 -0.260 RESID 56 (E): N 116.048 116.048 117.602 -1.554 RESID 56 (E): HA 4.009 4.009 3.953 0.056 RESID 56 (E): CA 58.840 58.840 59.371 -0.531 RESID 56 (E): CB 28.690 28.690 29.250 -0.560 RESID 56 (E): H 7.638 7.638 8.076 -0.438 RESID 57 (D): N 120.238 120.238 121.013 -0.775 RESID 57 (D): HA 4.384 4.384 4.436 -0.052 RESID 57 (D): CA 57.474 57.474 57.096 0.378 RESID 57 (D): CB 42.532 42.532 40.849 1.683 RESID 57 (D): H 8.126 8.126 7.625 0.501 RESID 58 (L): N 117.410 117.410 119.929 -2.519 RESID 58 (L): HA 3.861 3.861 3.899 -0.038 RESID 58 (L): CA 57.596 57.596 58.075 -0.479 RESID 58 (L): CB 41.614 41.614 41.937 -0.323 RESID 58 (L): H 8.172 8.172 7.907 0.265 RESID 59 (I): N 118.841 118.841 119.135 -0.294 RESID 59 (I): HA 3.303 3.303 3.460 -0.157 RESID 59 (I): CA 65.757 65.757 65.634 0.123 RESID 59 (I): CB 37.563 37.563 37.328 0.235 RESID 59 (I): H 8.028 8.028 8.566 -0.538 RESID 60 (K): N 119.525 119.525 120.438 -0.913 RESID 60 (K): HA 4.094 4.094 3.801 0.293 RESID 60 (K): CA 59.753 59.753 60.076 -0.323 RESID 60 (K): CB 32.135 32.135 32.245 -0.111 RESID 60 (K): H 7.895 7.895 7.993 -0.098 RESID 61 (K): N 119.257 119.257 118.406 0.851 RESID 61 (K): HA 3.987 3.987 4.020 -0.033 RESID 61 (K): CA 59.274 59.274 59.047 0.227 RESID 61 (K): CB 33.544 33.544 32.305 1.239 RESID 61 (K): H 8.086 8.086 7.859 0.227 RESID 62 (A): N 122.326 122.326 122.959 -0.633 RESID 62 (A): HA 3.773 3.773 3.880 -0.107 RESID 62 (A): CA 55.037 55.037 55.441 -0.404 RESID 62 (A): CB 19.102 19.102 18.168 0.934 RESID 62 (A): H 8.489 8.489 8.051 0.438 RESID 63 (D): N 120.381 120.381 118.022 2.359 RESID 63 (D): HA 4.595 4.595 4.363 0.232 RESID 63 (D): CA 57.080 57.080 57.537 -0.457 RESID 63 (D): CB 39.029 39.029 40.695 -1.666 RESID 63 (D): H 8.855 8.855 8.193 0.662 RESID 64 (E): N 121.428 121.428 119.375 2.053 RESID 64 (E): HA 4.077 4.077 4.102 -0.025 RESID 64 (E): CA 58.895 58.895 58.403 0.492 RESID 64 (E): CB 29.124 29.124 29.369 -0.245 RESID 64 (E): H 8.053 8.053 7.852 0.201 RESID 65 (K): N 115.778 115.778 116.240 -0.462 RESID 65 (K): HA 4.320 4.320 4.383 -0.063 RESID 65 (K): CA 54.830 54.830 55.542 -0.712 RESID 65 (K): CB 33.019 33.019 32.280 0.739 RESID 65 (K): H 7.186 7.186 7.917 -0.731 RESID 66 (G): N 107.578 107.578 105.930 1.648 RESID 66 (G): CA 45.822 45.822 45.260 0.562 RESID 66 (G): H 7.873 7.873 7.651 0.222 RESID 67 (A): N 119.025 119.025 123.192 -4.167 RESID 67 (A): HA 4.022 4.022 4.151 -0.129 RESID 67 (A): CA 51.699 51.699 52.718 -1.019 RESID 67 (A): CB 21.210 21.210 19.371 1.839 RESID 67 (A): H 7.927 7.927 7.829 0.098 RESID 68 (D): N 116.686 116.686 121.260 -4.574 RESID 68 (D): HA 5.071 5.071 4.856 0.215 RESID 68 (D): CA 56.601 56.601 56.321 0.280 RESID 68 (D): CB 45.008 45.008 42.800 2.208 RESID 68 (D): H 8.793 8.793 8.400 0.393 RESID 69 (V): N 118.623 118.623 119.166 -0.543 RESID 69 (V): HA 5.130 5.130 4.234 0.896 RESID 69 (V): CA 60.430 60.430 61.325 -0.895 RESID 69 (V): CB 37.603 37.603 34.840 2.763 RESID 69 (V): H 8.076 8.076 8.003 0.073 RESID 70 (V): N 127.358 127.358 127.100 0.258 RESID 70 (V): HA 4.560 4.560 4.498 0.062 RESID 70 (V): CA 59.943 59.943 61.085 -1.142 RESID 70 (V): CB 34.433 34.433 33.108 1.325 RESID 70 (V): H 8.724 8.724 8.871 -0.147 RESID 71 (V): N 126.739 126.739 128.588 -1.849 RESID 71 (V): HA 4.556 4.556 4.574 -0.018 RESID 71 (V): CA 60.852 60.852 60.984 -0.132 RESID 71 (V): CB 34.062 34.062 32.284 1.778 RESID 71 (V): H 8.891 8.891 8.886 0.005 RESID 72 (L): N 127.581 127.581 129.860 -2.279 RESID 72 (L): HA 4.448 4.448 4.261 0.187 RESID 72 (L): CA 55.720 55.720 55.383 0.337 RESID 72 (L): CB 41.631 41.631 40.395 1.236 RESID 72 (L): H 8.802 8.802 8.268 0.534 RESID 73 (T): N 114.207 114.207 118.313 -4.106 RESID 73 (T): HA 4.420 4.420 4.306 0.114 RESID 73 (T): CA 61.516 61.516 63.488 -1.972 RESID 73 (T): CB 69.462 69.462 69.592 -0.130 RESID 73 (T): H 8.631 8.631 8.413 0.218 RESID 74 (S): N 116.164 116.164 114.790 1.374 RESID 74 (S): HA 4.542 4.542 4.566 -0.024 RESID 74 (S): CA 58.066 58.066 58.319 -0.253 RESID 74 (S): CB 63.962 63.962 63.927 0.035 RESID 74 (S): H 8.137 8.137 7.837 0.300 RESID 75 (G): N 110.048 110.048 113.460 -3.412 RESID 75 (G): CA 45.284 45.284 45.931 -0.647 RESID 75 (G): H 8.574 8.574 8.609 -0.035 RESID 76 (Q): N 119.520 119.520 120.743 -1.223 RESID 76 (Q): HA 4.499 4.499 4.302 0.197 RESID 76 (Q): CA 55.969 55.969 56.648 -0.679 RESID 76 (Q): CB 29.761 29.761 27.199 2.562 RESID 76 (Q): H 8.393 8.393 8.163 0.230 RESID 77 (T): N 113.213 113.213 115.122 -1.909 RESID 77 (T): HA 4.432 4.432 4.235 0.197 RESID 77 (T): CA 61.408 61.408 62.485 -1.077 RESID 77 (T): CB 69.786 69.786 69.311 0.475 RESID 77 (T): H 8.105 8.105 8.447 -0.342 RESID 78 (E): N 120.912 120.912 120.589 0.323 RESID 78 (E): HA 4.248 4.248 3.787 0.461 RESID 78 (E): CA 56.990 56.990 59.225 -2.235 RESID 78 (E): CB 29.789 29.789 28.092 1.697 RESID 78 (E): H 8.454 8.454 8.229 0.225 RESID 79 (N): N 117.094 117.094 118.990 -1.896 RESID 79 (N): HA 4.605 4.605 4.540 0.065 RESID 79 (N): CA 53.760 53.760 55.156 -1.396 RESID 79 (N): CB 38.731 38.731 39.029 -0.298 RESID 79 (N): H 8.329 8.329 8.135 0.194 RESID 80 (K): N 118.942 118.942 119.995 -1.053 RESID 80 (K): HA 4.307 4.307 4.475 -0.168 RESID 80 (K): CA 56.116 56.116 55.675 0.441 RESID 80 (K): CB 33.378 33.378 30.722 2.656 RESID 80 (K): H 7.910 7.910 8.533 -0.623 RESID 81 (I): N 119.677 119.677 115.204 4.473 RESID 81 (I): HA 4.306 4.306 4.521 -0.215 RESID 81 (I): CA 60.526 60.526 59.453 1.073 RESID 81 (I): CB 40.050 40.050 40.962 -0.911 RESID 81 (I): H 8.341 8.341 7.549 0.792 RESID 82 (H): N 121.812 121.812 116.356 5.456 RESID 82 (H): HA 4.776 4.776 4.855 -0.079 RESID 82 (H): CA 54.684 54.684 55.235 -0.551 RESID 82 (H): CB 28.930 28.930 31.530 -2.600 RESID 82 (H): H 8.472 8.472 8.286 0.186 RESID 83 (G): N 111.641 111.641 110.308 1.333 RESID 83 (G): CA 45.124 45.124 45.230 -0.106 RESID 83 (G): H 8.334 8.334 7.695 0.639 RESID 84 (T): N 112.460 112.460 120.146 -7.686 RESID 84 (T): HA 5.037 5.037 5.104 -0.067 RESID 84 (T): CA 60.301 60.301 61.880 -1.579 RESID 84 (T): CB 72.048 72.048 72.617 -0.569 RESID 84 (T): H 8.125 8.125 8.322 -0.197 RESID 85 (A): N 122.513 122.513 124.748 -2.235 RESID 85 (A): HA 4.959 4.959 5.127 -0.168 RESID 85 (A): CA 51.270 51.270 51.253 0.017 RESID 85 (A): CB 23.843 23.843 22.601 1.242 RESID 85 (A): H 8.841 8.841 9.036 -0.195 RESID 86 (D): N 121.651 121.651 124.129 -2.478 RESID 86 (D): HA 5.198 5.198 4.972 0.226 RESID 86 (D): CA 53.477 53.477 54.736 -1.259 RESID 86 (D): CB 43.329 43.329 42.433 0.896 RESID 86 (D): H 8.506 8.506 8.270 0.236 RESID 87 (I): N 111.376 111.376 117.501 -6.125 RESID 87 (I): HA 5.379 5.379 5.127 0.252 RESID 87 (I): CA 58.189 58.189 59.576 -1.387 RESID 87 (I): CB 41.389 41.389 39.347 2.042 RESID 87 (I): H 7.966 7.966 8.111 -0.145 RESID 88 (Y): N 118.138 118.138 124.888 -6.750 RESID 88 (Y): HA 5.443 5.443 5.476 -0.033 RESID 88 (Y): CA 57.017 57.017 56.229 0.788 RESID 88 (Y): CB 44.174 44.174 42.678 1.496 RESID 88 (Y): H 8.754 8.754 8.885 -0.131 RESID 89 (K): N 123.705 123.705 120.174 3.531 RESID 89 (K): HA 5.177 5.177 5.114 0.063 RESID 89 (K): CA 54.466 54.466 53.742 0.724 RESID 89 (K): CB 37.138 37.138 35.684 1.454 RESID 89 (K): H 9.595 9.595 9.079 0.516 RESID 90 (K): N 129.328 129.328 125.438 3.890 RESID 90 (K): HA 3.820 3.820 4.605 -0.785 RESID 90 (K): CA 57.666 57.666 56.442 1.224 RESID 90 (K): CB 32.827 32.827 33.180 -0.353 RESID 90 (K): H 10.195 10.195 8.836 1.359 RESID 91 (K): N 126.034 126.034 127.245 -1.211 RESID 91 (K): HA 4.110 4.110 4.178 -0.068 RESID 91 (K): CA 57.325 57.325 57.117 0.208 RESID 91 (K): CB 33.325 33.325 32.779 0.546 RESID 91 (K): H 8.459 8.459 8.193 0.266 RESID 92 (L): N 123.360 123.360 118.859 4.501 RESID 92 (L): HA 4.285 4.285 4.084 0.201 RESID 92 (L): CA 54.817 54.817 55.285 -0.468 RESID 92 (L): CB 42.315 42.315 40.275 2.040 RESID 92 (L): H 8.266 8.266 8.528 -0.262 RESID 93 (E): N 121.993 121.993 119.379 2.614 RESID 93 (E): HA 4.224 4.224 4.077 0.147 RESID 93 (E): CA 55.832 55.832 57.382 -1.550 RESID 93 (E): CB 30.425 30.425 29.944 0.481 RESID 93 (E): H 8.311 8.311 8.024 0.287 RESID 94 (H): N 119.802 119.802 124.818 -5.016 RESID 94 (H): HA 4.636 4.636 4.535 0.101 RESID 94 (H): CA 55.059 55.059 56.540 -1.481 RESID 94 (H): CB 29.131 29.131 31.107 -1.976 RESID 94 (H): H 8.567 8.567 8.344 0.223 RESID 95 (H): N 119.430 119.430 120.496 -1.066 RESID 95 (H): HA 4.637 4.637 4.434 0.203 RESID 95 (H): CA 55.174 55.174 55.140 0.034 RESID 95 (H): CB 29.082 29.082 28.898 0.184 RESID 95 (H): H 8.600 8.600 8.224 0.376 N HA C CA CB H RESID 24 (I): 0.797 0.264 0.468 -0.097 0.499 0.257 RESID 25 (M): -0.407 -0.071 0.884 0.071 0.636 -0.294 RESID 26 (K): 2.026 -0.053 0.887 0.613 -0.423 0.497 RESID 27 (K): 3.371 -0.213 -1.157 0.743 0.192 -0.135 RESID 28 (T): -6.854 -0.162 ----- -2.238 -0.190 -0.337 RESID 29 (D): -1.172 0.132 ----- -0.540 0.274 -1.685 RESID 30 (F): 2.395 -0.217 ----- 0.288 -0.332 0.567 RESID 31 (D): -2.434 0.106 ----- -0.268 -0.091 0.346 RESID 32 (K): -4.597 0.130 ----- -0.447 0.601 -0.640 RESID 33 (V): -1.987 0.239 ----- 0.124 1.173 -0.032 RESID 34 (A): -1.260 0.120 ----- 0.369 1.525 -0.711 RESID 35 (S): -1.696 0.199 ----- -0.778 -0.218 -0.219 RESID 36 (E): 0.754 0.101 ----- 0.105 -0.475 0.689 RESID 37 (Y): -0.111 -0.424 ----- 1.174 2.341 0.168 RESID 38 (T): -2.835 -0.012 ----- 0.218 0.264 0.296 RESID 39 (K): 0.122 -0.267 ----- 0.776 0.094 0.290 RESID 40 (I): -0.191 0.067 ----- 0.568 0.541 0.355 RESID 41 (G): -0.952 ----- ----- -0.166 ----- -0.206 RESID 42 (T): -0.672 0.360 ----- -0.776 1.477 0.011 RESID 43 (I): -4.379 0.150 ----- 0.056 1.888 0.252 RESID 44 (S): -5.641 0.337 ----- 0.456 0.946 -0.203 RESID 45 (T): -4.734 -0.073 ----- -0.663 0.106 0.133 RESID 46 (T): 6.741 0.233 ----- -1.139 0.454 -0.028 RESID 47 (G): 2.061 ----- ----- 0.192 ----- 0.961 RESID 48 (E): -1.032 0.207 ----- -0.972 1.982 -0.157 RESID 49 (M): -3.212 0.056 ----- 0.391 1.381 0.669 RESID 50 (S): 1.109 0.217 ----- -0.620 -0.482 0.338 RESID 51 (P): ----- -0.025 ----- 0.589 0.038 ----- RESID 52 (L): -1.447 0.015 ----- 0.108 0.874 -0.050 RESID 53 (D): 1.390 0.121 ----- -0.524 -0.833 -0.601 RESID 54 (A): 0.592 0.235 ----- -0.176 -0.124 0.696 RESID 55 (R): -1.810 -0.112 ----- 0.178 0.158 -0.260 RESID 56 (E): -1.554 0.056 ----- -0.531 -0.560 -0.438 RESID 57 (D): -0.775 -0.052 ----- 0.378 1.683 0.501 RESID 58 (L): -2.519 -0.038 ----- -0.479 -0.323 0.265 RESID 59 (I): -0.294 -0.157 ----- 0.123 0.235 -0.538 RESID 60 (K): -0.913 0.293 ----- -0.323 -0.111 -0.098 RESID 61 (K): 0.851 -0.033 ----- 0.227 1.239 0.227 RESID 62 (A): -0.633 -0.107 ----- -0.404 0.934 0.438 RESID 63 (D): 2.359 0.232 ----- -0.457 -1.666 0.662 RESID 64 (E): 2.053 -0.025 ----- 0.492 -0.245 0.201 RESID 65 (K): -0.462 -0.063 ----- -0.712 0.739 -0.731 RESID 66 (G): 1.648 ----- ----- 0.562 ----- 0.222 RESID 67 (A): -4.167 -0.129 ----- -1.019 1.839 0.098 RESID 68 (D): -4.574 0.215 ----- 0.280 2.208 0.393 RESID 69 (V): -0.543 0.896 ----- -0.895 2.763 0.073 RESID 70 (V): 0.258 0.062 ----- -1.142 1.325 -0.147 RESID 71 (V): -1.849 -0.018 ----- -0.132 1.778 0.005 RESID 72 (L): -2.279 0.187 ----- 0.337 1.236 0.534 RESID 73 (T): -4.106 0.114 ----- -1.972 -0.130 0.218 RESID 74 (S): 1.374 -0.024 ----- -0.253 0.035 0.300 RESID 75 (G): -3.412 ----- ----- -0.647 ----- -0.035 RESID 76 (Q): -1.223 0.197 ----- -0.679 2.562 0.230 RESID 77 (T): -1.909 0.197 ----- -1.077 0.475 -0.342 RESID 78 (E): 0.323 0.461 ----- -2.235 1.697 0.225 RESID 79 (N): -1.896 0.065 ----- -1.396 -0.298 0.194 RESID 80 (K): -1.053 -0.168 ----- 0.441 2.656 -0.623 RESID 81 (I): 4.473 -0.215 ----- 1.073 -0.911 0.792 RESID 82 (H): 5.456 -0.079 ----- -0.551 -2.600 0.186 RESID 83 (G): 1.333 ----- ----- -0.106 ----- 0.639 RESID 84 (T): -7.686 -0.067 ----- -1.579 -0.569 -0.197 RESID 85 (A): -2.235 -0.168 ----- 0.017 1.242 -0.195 RESID 86 (D): -2.478 0.226 ----- -1.259 0.896 0.236 RESID 87 (I): -6.125 0.252 ----- -1.387 2.042 -0.145 RESID 88 (Y): -6.750 -0.033 ----- 0.788 1.496 -0.131 RESID 89 (K): 3.531 0.063 ----- 0.724 1.454 0.516 RESID 90 (K): 3.890 -0.785 ----- 1.224 -0.353 1.359 RESID 91 (K): -1.211 -0.068 ----- 0.208 0.546 0.266 RESID 92 (L): 4.501 0.201 ----- -0.468 2.040 -0.262 RESID 93 (E): 2.614 0.147 ----- -1.550 0.481 0.287 RESID 94 (H): -5.016 0.101 ----- -1.481 -1.976 0.223 RESID 95 (H): -1.066 0.203 ----- 0.034 0.184 0.376 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 72 Average Difference: 0.800 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 78 Average Difference: -0.079 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 5 Average Difference: -0.297 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.814 ppm Count: 73 Average Difference: 0.254 +/- 0.778 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 68 Average Difference: -0.560 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 72 Average Difference: -0.086 +/- 0.461 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 122.257 -4.428 RESID 23 (E): HA 4.713 4.713 4.658 0.055 RESID 23 (E): C 174.825 174.825 175.851 -1.026 RESID 23 (E): CA 54.363 54.363 54.620 -0.257 RESID 23 (E): CB 32.640 32.640 31.186 1.454 RESID 23 (E): H 7.921 7.921 8.396 -0.475 RESID 24 (I): N 123.913 123.913 124.500 -0.587 RESID 24 (I): HA 4.871 4.871 4.221 0.650 RESID 24 (I): C 176.427 176.427 176.109 0.318 RESID 24 (I): CA 60.288 60.288 60.937 -0.649 RESID 24 (I): CB 38.258 38.258 37.456 0.802 RESID 24 (I): H 8.873 8.873 8.717 0.156 RESID 25 (M): N 127.256 127.256 127.471 -0.215 RESID 25 (M): HA 4.761 4.761 4.803 -0.042 RESID 25 (M): C 175.735 175.735 174.962 0.773 RESID 25 (M): CA 54.339 54.339 54.090 0.249 RESID 25 (M): CB 37.347 37.347 37.326 0.021 RESID 25 (M): H 8.727 8.727 8.838 -0.111 RESID 26 (K): N 123.671 123.671 121.830 1.841 RESID 26 (K): HA 4.315 4.315 4.293 0.022 RESID 26 (K): C 178.259 178.259 177.866 0.393 RESID 26 (K): CA 56.725 56.725 56.956 -0.231 RESID 26 (K): CB 32.963 32.963 32.989 -0.026 RESID 26 (K): H 9.189 9.189 8.609 0.580 RESID 27 (K): N 126.369 126.369 122.043 4.326 RESID 27 (K): HA 3.864 3.864 3.985 -0.121 RESID 27 (K): C 177.241 177.241 178.562 -1.321 RESID 27 (K): CA 60.587 60.587 59.710 0.877 RESID 27 (K): CB 32.359 32.359 32.120 0.239 RESID 27 (K): H 8.871 8.871 8.238 0.633 RESID 28 (T): N 107.099 107.099 111.533 -4.434 RESID 28 (T): HA 4.135 4.135 4.046 0.089 RESID 28 (T): CA 64.757 64.757 66.134 -1.377 RESID 28 (T): CB 68.084 68.084 67.709 0.375 RESID 28 (T): H 8.110 8.110 8.403 -0.293 RESID 29 (D): N 119.543 119.543 121.571 -2.028 RESID 29 (D): HA 4.586 4.586 4.384 0.202 RESID 29 (D): CA 56.656 56.656 56.712 -0.056 RESID 29 (D): CB 40.727 40.727 40.637 0.090 RESID 29 (D): H 6.779 6.779 8.014 -1.235 RESID 30 (F): N 123.437 123.437 120.378 3.059 RESID 30 (F): HA 3.936 3.936 4.125 -0.189 RESID 30 (F): CA 60.862 60.862 60.298 0.564 RESID 30 (F): CB 39.030 39.030 39.638 -0.608 RESID 30 (F): H 8.633 8.633 8.160 0.473 RESID 31 (D): N 117.040 117.040 119.543 -2.503 RESID 31 (D): HA 4.150 4.150 4.093 0.057 RESID 31 (D): CA 57.075 57.075 57.798 -0.723 RESID 31 (D): CB 39.986 39.986 40.440 -0.454 RESID 31 (D): H 8.650 8.650 8.342 0.308 RESID 32 (K): N 114.800 114.800 119.263 -4.463 RESID 32 (K): HA 4.114 4.114 3.999 0.115 RESID 32 (K): CA 58.387 58.387 58.548 -0.161 RESID 32 (K): CB 33.255 33.255 32.520 0.735 RESID 32 (K): H 6.927 6.927 8.062 -1.135 RESID 33 (V): N 109.380 109.380 110.222 -0.842 RESID 33 (V): HA 4.619 4.619 4.452 0.167 RESID 33 (V): CA 60.060 60.060 60.534 -0.474 RESID 33 (V): CB 32.434 32.434 31.813 0.621 RESID 33 (V): H 7.404 7.404 7.433 -0.029 RESID 34 (A): N 124.530 124.530 125.355 -0.825 RESID 34 (A): HA 3.016 3.016 3.310 -0.294 RESID 34 (A): CA 55.264 55.264 55.080 0.184 RESID 34 (A): CB 19.394 19.394 18.094 1.300 RESID 34 (A): H 6.714 6.714 7.611 -0.897 RESID 35 (S): N 110.547 110.547 113.079 -2.532 RESID 35 (S): HA 4.324 4.324 4.135 0.189 RESID 35 (S): CA 60.456 60.456 61.423 -0.967 RESID 35 (S): CB 62.536 62.536 63.056 -0.520 RESID 35 (S): H 8.121 8.121 8.397 -0.276 RESID 36 (E): N 119.216 119.216 117.197 2.019 RESID 36 (E): HA 4.273 4.273 4.459 -0.186 RESID 36 (E): CA 55.787 55.787 54.862 0.925 RESID 36 (E): CB 29.085 29.085 29.229 -0.144 RESID 36 (E): H 8.305 8.305 7.896 0.409 RESID 37 (Y): N 117.179 117.179 118.598 -1.419 RESID 37 (Y): HA 5.150 5.150 5.384 -0.234 RESID 37 (Y): CA 57.956 57.956 57.433 0.523 RESID 37 (Y): CB 44.240 44.240 42.194 2.046 RESID 37 (Y): H 7.922 7.922 7.950 -0.028 RESID 38 (T): N 115.546 115.546 118.862 -3.316 RESID 38 (T): HA 4.843 4.843 4.754 0.089 RESID 38 (T): CA 60.454 60.454 60.192 0.262 RESID 38 (T): CB 71.300 71.300 70.740 0.560 RESID 38 (T): H 9.483 9.483 9.296 0.187 RESID 39 (K): N 130.415 130.415 129.881 0.534 RESID 39 (K): HA 3.883 3.883 3.448 0.435 RESID 39 (K): CA 57.615 57.615 56.428 1.187 RESID 39 (K): CB 32.590 32.590 32.155 0.435 RESID 39 (K): H 9.290 9.290 8.716 0.574 RESID 40 (I): N 122.004 122.004 121.938 0.066 RESID 40 (I): HA 4.558 4.558 4.461 0.097 RESID 40 (I): CA 61.052 61.052 60.327 0.725 RESID 40 (I): CB 39.357 39.357 38.794 0.563 RESID 40 (I): H 8.819 8.819 8.349 0.470 RESID 41 (G): N 107.582 107.582 107.616 -0.034 RESID 41 (G): CA 45.206 45.206 45.136 0.070 RESID 41 (G): H 7.136 7.136 7.308 -0.172 RESID 42 (T): N 115.052 115.052 115.933 -0.881 RESID 42 (T): HA 5.237 5.237 4.850 0.387 RESID 42 (T): CA 60.959 60.959 61.691 -0.732 RESID 42 (T): CB 72.255 72.255 70.820 1.435 RESID 42 (T): H 8.218 8.218 8.228 -0.010 RESID 43 (I): N 118.029 118.029 123.302 -5.273 RESID 43 (I): HA 4.787 4.787 4.705 0.082 RESID 43 (I): CA 59.552 59.552 59.393 0.159 RESID 43 (I): CB 42.701 42.701 40.796 1.905 RESID 43 (I): H 9.129 9.129 8.838 0.291 RESID 44 (S): N 113.484 113.484 119.620 -6.136 RESID 44 (S): HA 5.252 5.252 5.138 0.114 RESID 44 (S): CA 56.792 56.792 57.637 -0.845 RESID 44 (S): CB 66.063 66.063 64.794 1.268 RESID 44 (S): H 8.335 8.335 8.559 -0.224 RESID 45 (T): N 113.454 113.454 113.277 0.177 RESID 45 (T): HA 4.555 4.555 4.989 -0.434 RESID 45 (T): CA 60.871 60.871 61.044 -0.173 RESID 45 (T): CB 70.060 70.060 69.845 0.215 RESID 45 (T): H 8.375 8.375 8.479 -0.104 RESID 46 (T): N 117.848 117.848 114.953 2.895 RESID 46 (T): HA 4.401 4.401 4.252 0.149 RESID 46 (T): CA 62.097 62.097 63.869 -1.772 RESID 46 (T): CB 69.387 69.387 68.898 0.489 RESID 46 (T): H 8.542 8.542 8.539 0.003 RESID 47 (G): N 111.660 111.660 108.824 2.836 RESID 47 (G): CA 44.883 44.883 45.163 -0.280 RESID 47 (G): H 8.325 8.325 7.280 1.045 RESID 48 (E): N 120.153 120.153 121.631 -1.478 RESID 48 (E): HA 4.396 4.396 4.351 0.045 RESID 48 (E): CA 55.704 55.704 56.228 -0.525 RESID 48 (E): CB 29.594 29.594 28.207 1.387 RESID 48 (E): H 8.437 8.437 8.482 -0.045 RESID 49 (M): N 120.146 120.146 121.805 -1.659 RESID 49 (M): HA 4.696 4.696 4.667 0.029 RESID 49 (M): CA 55.028 55.028 54.625 0.403 RESID 49 (M): CB 36.079 36.079 34.188 1.891 RESID 49 (M): H 8.390 8.390 7.642 0.748 RESID 50 (S): N 118.105 118.105 118.071 0.034 RESID 50 (S): HA 4.780 4.780 4.565 0.215 RESID 50 (S): CA 56.822 56.822 56.691 0.131 RESID 50 (S): CB 62.631 62.631 62.725 -0.094 RESID 50 (S): H 9.023 9.023 8.653 0.370 RESID 51 (P): HA 4.241 4.241 4.194 0.047 RESID 51 (P): CA 66.078 66.078 65.416 0.662 RESID 51 (P): CB 32.007 32.007 31.840 0.167 RESID 52 (L): N 117.624 117.624 117.867 -0.243 RESID 52 (L): HA 4.112 4.112 4.206 -0.094 RESID 52 (L): CA 57.948 57.948 57.217 0.731 RESID 52 (L): CB 41.592 41.592 40.783 0.808 RESID 52 (L): H 8.169 8.169 7.966 0.203 RESID 53 (D): N 120.042 120.042 120.230 -0.188 RESID 53 (D): HA 4.422 4.422 4.353 0.069 RESID 53 (D): CA 56.748 56.748 57.281 -0.533 RESID 53 (D): CB 39.840 39.840 40.869 -1.029 RESID 53 (D): H 7.515 7.515 7.752 -0.237 RESID 54 (A): N 123.542 123.542 122.714 0.828 RESID 54 (A): HA 4.210 4.210 4.090 0.120 RESID 54 (A): CA 54.800 54.800 54.811 -0.011 RESID 54 (A): CB 18.442 18.442 18.579 -0.137 RESID 54 (A): H 8.806 8.806 8.265 0.541 RESID 55 (R): N 117.281 117.281 118.859 -1.578 RESID 55 (R): HA 3.742 3.742 3.916 -0.174 RESID 55 (R): CA 60.301 60.301 60.119 0.182 RESID 55 (R): CB 30.267 30.267 30.305 -0.038 RESID 55 (R): H 7.869 7.869 7.889 -0.020 RESID 56 (E): N 116.048 116.048 117.686 -1.638 RESID 56 (E): HA 4.009 4.009 4.049 -0.040 RESID 56 (E): CA 58.840 58.840 59.084 -0.244 RESID 56 (E): CB 28.690 28.690 29.297 -0.607 RESID 56 (E): H 7.638 7.638 8.240 -0.602 RESID 57 (D): N 120.238 120.238 121.910 -1.672 RESID 57 (D): HA 4.384 4.384 4.366 0.018 RESID 57 (D): CA 57.474 57.474 57.328 0.146 RESID 57 (D): CB 42.532 42.532 40.737 1.795 RESID 57 (D): H 8.126 8.126 7.758 0.368 RESID 58 (L): N 117.410 117.410 119.261 -1.851 RESID 58 (L): HA 3.861 3.861 4.021 -0.160 RESID 58 (L): CA 57.596 57.596 57.718 -0.122 RESID 58 (L): CB 41.614 41.614 41.932 -0.318 RESID 58 (L): H 8.172 8.172 7.898 0.274 RESID 59 (I): N 118.841 118.841 120.230 -1.389 RESID 59 (I): HA 3.303 3.303 3.589 -0.286 RESID 59 (I): CA 65.757 65.757 65.404 0.353 RESID 59 (I): CB 37.563 37.563 37.642 -0.079 RESID 59 (I): H 8.028 8.028 8.333 -0.305 RESID 60 (K): N 119.525 119.525 120.201 -0.676 RESID 60 (K): HA 4.094 4.094 3.905 0.189 RESID 60 (K): CA 59.753 59.753 59.341 0.412 RESID 60 (K): CB 32.135 32.135 32.017 0.118 RESID 60 (K): H 7.895 7.895 7.938 -0.043 RESID 61 (K): N 119.257 119.257 118.851 0.406 RESID 61 (K): HA 3.987 3.987 4.106 -0.119 RESID 61 (K): CA 59.274 59.274 59.630 -0.356 RESID 61 (K): CB 33.544 33.544 32.486 1.058 RESID 61 (K): H 8.086 8.086 7.937 0.149 RESID 62 (A): N 122.326 122.326 121.550 0.776 RESID 62 (A): HA 3.773 3.773 4.067 -0.294 RESID 62 (A): CA 55.037 55.037 54.850 0.187 RESID 62 (A): CB 19.102 19.102 18.135 0.967 RESID 62 (A): H 8.489 8.489 7.991 0.498 RESID 63 (D): N 120.381 120.381 119.646 0.735 RESID 63 (D): HA 4.595 4.595 4.412 0.183 RESID 63 (D): CA 57.080 57.080 57.144 -0.064 RESID 63 (D): CB 39.029 39.029 41.083 -2.054 RESID 63 (D): H 8.855 8.855 8.305 0.550 RESID 64 (E): N 121.428 121.428 119.843 1.585 RESID 64 (E): HA 4.077 4.077 4.090 -0.013 RESID 64 (E): CA 58.895 58.895 58.529 0.366 RESID 64 (E): CB 29.124 29.124 29.680 -0.556 RESID 64 (E): H 8.053 8.053 7.978 0.075 RESID 65 (K): N 115.778 115.778 116.392 -0.614 RESID 65 (K): HA 4.320 4.320 4.323 -0.003 RESID 65 (K): CA 54.830 54.830 55.767 -0.937 RESID 65 (K): CB 33.019 33.019 32.324 0.695 RESID 65 (K): H 7.186 7.186 7.857 -0.671 RESID 66 (G): N 107.578 107.578 106.787 0.791 RESID 66 (G): CA 45.822 45.822 45.153 0.669 RESID 66 (G): H 7.873 7.873 7.726 0.147 RESID 67 (A): N 119.025 119.025 122.496 -3.471 RESID 67 (A): HA 4.022 4.022 4.246 -0.224 RESID 67 (A): CA 51.699 51.699 52.120 -0.421 RESID 67 (A): CB 21.210 21.210 19.689 1.521 RESID 67 (A): H 7.927 7.927 7.803 0.124 RESID 68 (D): N 116.686 116.686 122.716 -6.030 RESID 68 (D): HA 5.071 5.071 4.683 0.388 RESID 68 (D): CA 56.601 56.601 58.076 -1.475 RESID 68 (D): CB 45.008 45.008 42.130 2.878 RESID 68 (D): H 8.793 8.793 8.391 0.402 RESID 69 (V): N 118.623 118.623 117.744 0.879 RESID 69 (V): HA 5.130 5.130 4.764 0.366 RESID 69 (V): CA 60.430 60.430 60.879 -0.449 RESID 69 (V): CB 37.603 37.603 35.886 1.717 RESID 69 (V): H 8.076 8.076 8.163 -0.087 RESID 70 (V): N 127.358 127.358 125.484 1.874 RESID 70 (V): HA 4.560 4.560 4.172 0.388 RESID 70 (V): CA 59.943 59.943 61.538 -1.595 RESID 70 (V): CB 34.433 34.433 32.356 2.077 RESID 70 (V): H 8.724 8.724 8.912 -0.188 RESID 71 (V): N 126.739 126.739 128.332 -1.593 RESID 71 (V): HA 4.556 4.556 4.245 0.311 RESID 71 (V): CA 60.852 60.852 60.336 0.517 RESID 71 (V): CB 34.062 34.062 30.362 3.700 RESID 71 (V): H 8.891 8.891 8.637 0.254 RESID 72 (L): N 127.581 127.581 129.958 -2.377 RESID 72 (L): HA 4.448 4.448 4.310 0.138 RESID 72 (L): CA 55.720 55.720 55.479 0.241 RESID 72 (L): CB 41.631 41.631 39.962 1.669 RESID 72 (L): H 8.802 8.802 8.582 0.220 RESID 73 (T): N 114.207 114.207 118.209 -4.002 RESID 73 (T): HA 4.420 4.420 4.347 0.073 RESID 73 (T): CA 61.516 61.516 63.657 -2.141 RESID 73 (T): CB 69.462 69.462 69.427 0.035 RESID 73 (T): H 8.631 8.631 8.383 0.248 RESID 74 (S): N 116.164 116.164 116.076 0.088 RESID 74 (S): HA 4.542 4.542 4.587 -0.045 RESID 74 (S): CA 58.066 58.066 58.062 0.004 RESID 74 (S): CB 63.962 63.962 64.488 -0.526 RESID 74 (S): H 8.137 8.137 8.125 0.012 RESID 75 (G): N 110.048 110.048 107.364 2.684 RESID 75 (G): CA 45.284 45.284 45.092 0.193 RESID 75 (G): H 8.574 8.574 8.051 0.523 RESID 76 (Q): N 119.520 119.520 118.694 0.826 RESID 76 (Q): HA 4.499 4.499 4.295 0.204 RESID 76 (Q): CA 55.969 55.969 56.517 -0.548 RESID 76 (Q): CB 29.761 29.761 28.854 0.907 RESID 76 (Q): H 8.393 8.393 8.063 0.330 RESID 77 (T): N 113.213 113.213 111.836 1.377 RESID 77 (T): HA 4.432 4.432 4.257 0.175 RESID 77 (T): CA 61.408 61.408 62.397 -0.989 RESID 77 (T): CB 69.786 69.786 69.829 -0.043 RESID 77 (T): H 8.105 8.105 7.897 0.208 RESID 78 (E): N 120.912 120.912 118.091 2.821 RESID 78 (E): HA 4.248 4.248 4.181 0.067 RESID 78 (E): CA 56.990 56.990 57.256 -0.266 RESID 78 (E): CB 29.789 29.789 29.918 -0.129 RESID 78 (E): H 8.454 8.454 8.405 0.049 RESID 79 (N): N 117.094 117.094 119.171 -2.077 RESID 79 (N): HA 4.605 4.605 4.512 0.093 RESID 79 (N): CA 53.760 53.760 55.051 -1.291 RESID 79 (N): CB 38.731 38.731 38.633 0.098 RESID 79 (N): H 8.329 8.329 8.463 -0.134 RESID 80 (K): N 118.942 118.942 120.231 -1.289 RESID 80 (K): HA 4.307 4.307 4.451 -0.144 RESID 80 (K): CA 56.116 56.116 55.999 0.117 RESID 80 (K): CB 33.378 33.378 32.404 0.974 RESID 80 (K): H 7.910 7.910 8.270 -0.360 RESID 81 (I): N 119.677 119.677 121.810 -2.133 RESID 81 (I): HA 4.306 4.306 4.513 -0.207 RESID 81 (I): CA 60.526 60.526 60.048 0.478 RESID 81 (I): CB 40.050 40.050 40.645 -0.595 RESID 81 (I): H 8.341 8.341 8.427 -0.086 RESID 82 (H): N 121.812 121.812 122.497 -0.685 RESID 82 (H): HA 4.776 4.776 4.555 0.221 RESID 82 (H): CA 54.684 54.684 55.918 -1.234 RESID 82 (H): CB 28.930 28.930 30.248 -1.318 RESID 82 (H): H 8.472 8.472 8.668 -0.196 RESID 83 (G): N 111.641 111.641 110.382 1.259 RESID 83 (G): CA 45.124 45.124 45.188 -0.064 RESID 83 (G): H 8.334 8.334 8.014 0.320 RESID 84 (T): N 112.460 112.460 114.069 -1.609 RESID 84 (T): HA 5.037 5.037 5.222 -0.185 RESID 84 (T): CA 60.301 60.301 59.901 0.400 RESID 84 (T): CB 72.048 72.048 72.215 -0.167 RESID 84 (T): H 8.125 8.125 7.116 1.009 RESID 85 (A): N 122.513 122.513 123.970 -1.457 RESID 85 (A): HA 4.959 4.959 4.945 0.014 RESID 85 (A): CA 51.270 51.270 51.252 0.018 RESID 85 (A): CB 23.843 23.843 22.659 1.184 RESID 85 (A): H 8.841 8.841 8.969 -0.128 RESID 86 (D): N 121.651 121.651 125.177 -3.526 RESID 86 (D): HA 5.198 5.198 4.995 0.203 RESID 86 (D): CA 53.477 53.477 54.500 -1.023 RESID 86 (D): CB 43.329 43.329 42.021 1.308 RESID 86 (D): H 8.506 8.506 8.264 0.242 RESID 87 (I): N 111.376 111.376 118.571 -7.195 RESID 87 (I): HA 5.379 5.379 4.755 0.624 RESID 87 (I): CA 58.189 58.189 60.579 -2.390 RESID 87 (I): CB 41.389 41.389 38.796 2.593 RESID 87 (I): H 7.966 7.966 8.179 -0.213 RESID 88 (Y): N 118.138 118.138 126.609 -8.471 RESID 88 (Y): HA 5.443 5.443 5.414 0.029 RESID 88 (Y): CA 57.017 57.017 56.568 0.449 RESID 88 (Y): CB 44.174 44.174 43.169 1.005 RESID 88 (Y): H 8.754 8.754 8.995 -0.241 RESID 89 (K): N 123.705 123.705 120.313 3.392 RESID 89 (K): HA 5.177 5.177 5.157 0.020 RESID 89 (K): CA 54.466 54.466 54.358 0.109 RESID 89 (K): CB 37.138 37.138 36.225 0.913 RESID 89 (K): H 9.595 9.595 9.069 0.526 RESID 90 (K): N 129.328 129.328 123.721 5.607 RESID 90 (K): HA 3.820 3.820 3.740 0.080 RESID 90 (K): CA 57.666 57.666 55.526 2.140 RESID 90 (K): CB 32.827 32.827 32.640 0.187 RESID 90 (K): H 10.195 10.195 8.535 1.660 RESID 91 (K): N 126.034 126.034 127.115 -1.081 RESID 91 (K): HA 4.110 4.110 3.928 0.182 RESID 91 (K): CA 57.325 57.325 56.942 0.383 RESID 91 (K): CB 33.325 33.325 31.664 1.661 RESID 91 (K): H 8.459 8.459 7.990 0.469 RESID 92 (L): N 123.360 123.360 126.068 -2.708 RESID 92 (L): HA 4.285 4.285 4.222 0.063 RESID 92 (L): CA 54.817 54.817 54.712 0.105 RESID 92 (L): CB 42.315 42.315 43.024 -0.709 RESID 92 (L): H 8.266 8.266 8.149 0.117 RESID 93 (E): N 121.993 121.993 125.637 -3.644 RESID 93 (E): HA 4.224 4.224 3.906 0.318 RESID 93 (E): CA 55.832 55.832 58.551 -2.719 RESID 93 (E): CB 30.425 30.425 30.035 0.390 RESID 93 (E): H 8.311 8.311 8.885 -0.574 RESID 94 (H): N 119.802 119.802 113.045 6.757 RESID 94 (H): HA 4.636 4.636 4.789 -0.153 RESID 94 (H): CA 55.059 55.059 56.450 -1.391 RESID 94 (H): CB 29.131 29.131 32.038 -2.907 RESID 94 (H): H 8.567 8.567 8.257 0.310 RESID 95 (H): N 119.430 119.430 120.442 -1.012 RESID 95 (H): HA 4.637 4.637 4.678 -0.041 RESID 95 (H): CA 55.174 55.174 55.351 -0.177 RESID 95 (H): CB 29.082 29.082 29.790 -0.708 RESID 95 (H): H 8.600 8.600 8.512 0.088 N HA C CA CB H RESID 24 (I): -0.587 0.650 0.318 -0.649 0.802 0.156 RESID 25 (M): -0.215 -0.042 0.773 0.249 0.021 -0.111 RESID 26 (K): 1.841 0.022 0.393 -0.231 -0.026 0.580 RESID 27 (K): 4.326 -0.121 -1.321 0.877 0.239 0.633 RESID 28 (T): -4.434 0.089 ----- -1.377 0.375 -0.293 RESID 29 (D): -2.028 0.202 ----- -0.056 0.090 -1.235 RESID 30 (F): 3.059 -0.189 ----- 0.564 -0.608 0.473 RESID 31 (D): -2.503 0.057 ----- -0.723 -0.454 0.308 RESID 32 (K): -4.463 0.115 ----- -0.161 0.735 -1.135 RESID 33 (V): -0.842 0.167 ----- -0.474 0.621 -0.029 RESID 34 (A): -0.825 -0.294 ----- 0.184 1.300 -0.897 RESID 35 (S): -2.532 0.189 ----- -0.967 -0.520 -0.276 RESID 36 (E): 2.019 -0.186 ----- 0.925 -0.144 0.409 RESID 37 (Y): -1.419 -0.234 ----- 0.523 2.046 -0.028 RESID 38 (T): -3.316 0.089 ----- 0.262 0.560 0.187 RESID 39 (K): 0.534 0.435 ----- 1.187 0.435 0.574 RESID 40 (I): 0.066 0.097 ----- 0.725 0.563 0.470 RESID 41 (G): -0.034 ----- ----- 0.070 ----- -0.172 RESID 42 (T): -0.881 0.387 ----- -0.732 1.435 -0.010 RESID 43 (I): -5.273 0.082 ----- 0.159 1.905 0.291 RESID 44 (S): -6.136 0.114 ----- -0.845 1.268 -0.224 RESID 45 (T): 0.177 -0.434 ----- -0.173 0.215 -0.104 RESID 46 (T): 2.895 0.149 ----- -1.772 0.489 0.003 RESID 47 (G): 2.836 ----- ----- -0.280 ----- 1.045 RESID 48 (E): -1.478 0.045 ----- -0.525 1.387 -0.045 RESID 49 (M): -1.659 0.029 ----- 0.403 1.891 0.748 RESID 50 (S): 0.034 0.215 ----- 0.131 -0.094 0.370 RESID 51 (P): ----- 0.047 ----- 0.662 0.167 ----- RESID 52 (L): -0.243 -0.094 ----- 0.731 0.808 0.203 RESID 53 (D): -0.188 0.069 ----- -0.533 -1.029 -0.237 RESID 54 (A): 0.828 0.120 ----- -0.011 -0.137 0.541 RESID 55 (R): -1.578 -0.174 ----- 0.182 -0.038 -0.020 RESID 56 (E): -1.638 -0.040 ----- -0.244 -0.607 -0.602 RESID 57 (D): -1.672 0.018 ----- 0.146 1.795 0.368 RESID 58 (L): -1.851 -0.160 ----- -0.122 -0.318 0.274 RESID 59 (I): -1.389 -0.286 ----- 0.353 -0.079 -0.305 RESID 60 (K): -0.676 0.189 ----- 0.412 0.118 -0.043 RESID 61 (K): 0.406 -0.119 ----- -0.356 1.058 0.149 RESID 62 (A): 0.776 -0.294 ----- 0.187 0.967 0.498 RESID 63 (D): 0.735 0.183 ----- -0.064 -2.054 0.550 RESID 64 (E): 1.585 -0.013 ----- 0.366 -0.556 0.075 RESID 65 (K): -0.614 -0.003 ----- -0.937 0.695 -0.671 RESID 66 (G): 0.791 ----- ----- 0.669 ----- 0.147 RESID 67 (A): -3.471 -0.224 ----- -0.421 1.521 0.124 RESID 68 (D): -6.030 0.388 ----- -1.475 2.878 0.402 RESID 69 (V): 0.879 0.366 ----- -0.449 1.717 -0.087 RESID 70 (V): 1.874 0.388 ----- -1.595 2.077 -0.188 RESID 71 (V): -1.593 0.311 ----- 0.517 3.700 0.254 RESID 72 (L): -2.377 0.138 ----- 0.241 1.669 0.220 RESID 73 (T): -4.002 0.073 ----- -2.141 0.035 0.248 RESID 74 (S): 0.088 -0.045 ----- 0.004 -0.526 0.012 RESID 75 (G): 2.684 ----- ----- 0.193 ----- 0.523 RESID 76 (Q): 0.826 0.204 ----- -0.548 0.907 0.330 RESID 77 (T): 1.377 0.175 ----- -0.989 -0.043 0.208 RESID 78 (E): 2.821 0.067 ----- -0.266 -0.129 0.049 RESID 79 (N): -2.077 0.093 ----- -1.291 0.098 -0.134 RESID 80 (K): -1.289 -0.144 ----- 0.117 0.974 -0.360 RESID 81 (I): -2.133 -0.207 ----- 0.478 -0.595 -0.086 RESID 82 (H): -0.685 0.221 ----- -1.234 -1.318 -0.196 RESID 83 (G): 1.259 ----- ----- -0.064 ----- 0.320 RESID 84 (T): -1.609 -0.185 ----- 0.400 -0.167 1.009 RESID 85 (A): -1.457 0.014 ----- 0.018 1.184 -0.128 RESID 86 (D): -3.526 0.203 ----- -1.023 1.308 0.242 RESID 87 (I): -7.195 0.624 ----- -2.390 2.593 -0.213 RESID 88 (Y): -8.471 0.029 ----- 0.449 1.005 -0.241 RESID 89 (K): 3.392 0.020 ----- 0.109 0.913 0.526 RESID 90 (K): 5.607 0.080 ----- 2.140 0.187 1.660 RESID 91 (K): -1.081 0.182 ----- 0.383 1.661 0.469 RESID 92 (L): -2.708 0.063 ----- 0.105 -0.709 0.117 RESID 93 (E): -3.644 0.318 ----- -2.719 0.390 -0.574 RESID 94 (H): 6.757 -0.153 ----- -1.391 -2.907 0.310 RESID 95 (H): -1.012 -0.041 ----- -0.177 -0.708 0.088 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 72 Average Difference: 0.789 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 78 Average Difference: -0.074 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 5 Average Difference: 0.173 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 73 Average Difference: 0.199 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 68 Average Difference: -0.507 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 72 Average Difference: -0.098 +/- 0.463 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 118.903 -1.074 RESID 23 (E): HA 4.713 4.713 4.642 0.071 RESID 23 (E): C 174.825 174.825 175.009 -0.184 RESID 23 (E): CA 54.363 54.363 54.670 -0.307 RESID 23 (E): CB 32.640 32.640 32.624 0.016 RESID 23 (E): H 7.921 7.921 8.576 -0.655 RESID 24 (I): N 123.913 123.913 124.045 -0.132 RESID 24 (I): HA 4.871 4.871 4.604 0.267 RESID 24 (I): C 176.427 176.427 176.176 0.251 RESID 24 (I): CA 60.288 60.288 61.102 -0.814 RESID 24 (I): CB 38.258 38.258 37.758 0.500 RESID 24 (I): H 8.873 8.873 8.840 0.033 RESID 25 (M): N 127.256 127.256 127.343 -0.087 RESID 25 (M): HA 4.761 4.761 4.793 -0.032 RESID 25 (M): C 175.735 175.735 174.829 0.906 RESID 25 (M): CA 54.339 54.339 53.951 0.388 RESID 25 (M): CB 37.347 37.347 36.746 0.601 RESID 25 (M): H 8.727 8.727 8.947 -0.220 RESID 26 (K): N 123.671 123.671 120.399 3.272 RESID 26 (K): HA 4.315 4.315 4.451 -0.136 RESID 26 (K): C 178.259 178.259 178.137 0.122 RESID 26 (K): CA 56.725 56.725 55.708 1.017 RESID 26 (K): CB 32.963 32.963 33.108 -0.145 RESID 26 (K): H 9.189 9.189 8.738 0.451 RESID 27 (K): N 126.369 126.369 122.572 3.797 RESID 27 (K): HA 3.864 3.864 4.181 -0.317 RESID 27 (K): C 177.241 177.241 178.583 -1.342 RESID 27 (K): CA 60.587 60.587 59.200 1.387 RESID 27 (K): CB 32.359 32.359 32.287 0.072 RESID 27 (K): H 8.871 8.871 8.808 0.063 RESID 28 (T): N 107.099 107.099 115.921 -8.822 RESID 28 (T): HA 4.135 4.135 4.063 0.072 RESID 28 (T): CA 64.757 64.757 67.742 -2.985 RESID 28 (T): CB 68.084 68.084 68.195 -0.111 RESID 28 (T): H 8.110 8.110 8.395 -0.285 RESID 29 (D): N 119.543 119.543 120.742 -1.199 RESID 29 (D): HA 4.586 4.586 4.446 0.140 RESID 29 (D): CA 56.656 56.656 57.205 -0.549 RESID 29 (D): CB 40.727 40.727 40.453 0.274 RESID 29 (D): H 6.779 6.779 8.461 -1.682 RESID 30 (F): N 123.437 123.437 120.924 2.513 RESID 30 (F): HA 3.936 3.936 4.170 -0.234 RESID 30 (F): CA 60.862 60.862 60.449 0.413 RESID 30 (F): CB 39.030 39.030 39.117 -0.087 RESID 30 (F): H 8.633 8.633 8.169 0.464 RESID 31 (D): N 117.040 117.040 119.538 -2.498 RESID 31 (D): HA 4.150 4.150 3.859 0.291 RESID 31 (D): CA 57.075 57.075 57.180 -0.105 RESID 31 (D): CB 39.986 39.986 40.751 -0.765 RESID 31 (D): H 8.650 8.650 8.184 0.466 RESID 32 (K): N 114.800 114.800 117.807 -3.007 RESID 32 (K): HA 4.114 4.114 3.990 0.124 RESID 32 (K): CA 58.387 58.387 58.824 -0.437 RESID 32 (K): CB 33.255 33.255 32.718 0.537 RESID 32 (K): H 6.927 6.927 7.659 -0.732 RESID 33 (V): N 109.380 109.380 110.122 -0.742 RESID 33 (V): HA 4.619 4.619 4.458 0.161 RESID 33 (V): CA 60.060 60.060 60.048 0.012 RESID 33 (V): CB 32.434 32.434 32.039 0.395 RESID 33 (V): H 7.404 7.404 7.427 -0.023 RESID 34 (A): N 124.530 124.530 125.873 -1.343 RESID 34 (A): HA 3.016 3.016 3.253 -0.237 RESID 34 (A): CA 55.264 55.264 55.011 0.253 RESID 34 (A): CB 19.394 19.394 18.097 1.297 RESID 34 (A): H 6.714 6.714 7.566 -0.852 RESID 35 (S): N 110.547 110.547 111.312 -0.765 RESID 35 (S): HA 4.324 4.324 4.113 0.211 RESID 35 (S): CA 60.456 60.456 61.055 -0.599 RESID 35 (S): CB 62.536 62.536 62.700 -0.164 RESID 35 (S): H 8.121 8.121 8.348 -0.227 RESID 36 (E): N 119.216 119.216 117.783 1.433 RESID 36 (E): HA 4.273 4.273 4.177 0.096 RESID 36 (E): CA 55.787 55.787 56.464 -0.677 RESID 36 (E): CB 29.085 29.085 29.935 -0.850 RESID 36 (E): H 8.305 8.305 7.526 0.779 RESID 37 (Y): N 117.179 117.179 117.526 -0.347 RESID 37 (Y): HA 5.150 5.150 5.388 -0.238 RESID 37 (Y): CA 57.956 57.956 56.522 1.434 RESID 37 (Y): CB 44.240 44.240 42.935 1.305 RESID 37 (Y): H 7.922 7.922 7.707 0.215 RESID 38 (T): N 115.546 115.546 113.206 2.340 RESID 38 (T): HA 4.843 4.843 4.987 -0.144 RESID 38 (T): CA 60.454 60.454 60.883 -0.429 RESID 38 (T): CB 71.300 71.300 71.027 0.273 RESID 38 (T): H 9.483 9.483 9.065 0.418 RESID 39 (K): N 130.415 130.415 128.488 1.927 RESID 39 (K): HA 3.883 3.883 3.885 -0.002 RESID 39 (K): CA 57.615 57.615 56.749 0.866 RESID 39 (K): CB 32.590 32.590 32.252 0.338 RESID 39 (K): H 9.290 9.290 8.933 0.357 RESID 40 (I): N 122.004 122.004 122.388 -0.384 RESID 40 (I): HA 4.558 4.558 4.426 0.132 RESID 40 (I): CA 61.052 61.052 60.359 0.693 RESID 40 (I): CB 39.357 39.357 37.996 1.361 RESID 40 (I): H 8.819 8.819 8.319 0.500 RESID 41 (G): N 107.582 107.582 107.201 0.381 RESID 41 (G): CA 45.206 45.206 44.928 0.278 RESID 41 (G): H 7.136 7.136 7.299 -0.163 RESID 42 (T): N 115.052 115.052 113.060 1.992 RESID 42 (T): HA 5.237 5.237 5.104 0.133 RESID 42 (T): CA 60.959 60.959 60.343 0.616 RESID 42 (T): CB 72.255 72.255 70.678 1.577 RESID 42 (T): H 8.218 8.218 8.192 0.026 RESID 43 (I): N 118.029 118.029 120.406 -2.377 RESID 43 (I): HA 4.787 4.787 4.843 -0.056 RESID 43 (I): CA 59.552 59.552 59.144 0.408 RESID 43 (I): CB 42.701 42.701 40.678 2.023 RESID 43 (I): H 9.129 9.129 8.725 0.404 RESID 44 (S): N 113.484 113.484 114.889 -1.405 RESID 44 (S): HA 5.252 5.252 5.294 -0.042 RESID 44 (S): CA 56.792 56.792 56.614 0.178 RESID 44 (S): CB 66.063 66.063 65.350 0.713 RESID 44 (S): H 8.335 8.335 8.262 0.073 RESID 45 (T): N 113.454 113.454 116.479 -3.025 RESID 45 (T): HA 4.555 4.555 4.655 -0.100 RESID 45 (T): CA 60.871 60.871 61.877 -1.006 RESID 45 (T): CB 70.060 70.060 69.820 0.240 RESID 45 (T): H 8.375 8.375 8.362 0.013 RESID 46 (T): N 117.848 117.848 115.833 2.015 RESID 46 (T): HA 4.401 4.401 4.049 0.352 RESID 46 (T): CA 62.097 62.097 64.827 -2.730 RESID 46 (T): CB 69.387 69.387 68.945 0.442 RESID 46 (T): H 8.542 8.542 8.796 -0.254 RESID 47 (G): N 111.660 111.660 108.794 2.866 RESID 47 (G): CA 44.883 44.883 44.930 -0.047 RESID 47 (G): H 8.325 8.325 7.693 0.632 RESID 48 (E): N 120.153 120.153 120.661 -0.508 RESID 48 (E): HA 4.396 4.396 4.389 0.007 RESID 48 (E): CA 55.704 55.704 56.595 -0.891 RESID 48 (E): CB 29.594 29.594 27.425 2.169 RESID 48 (E): H 8.437 8.437 8.492 -0.055 RESID 49 (M): N 120.146 120.146 123.731 -3.585 RESID 49 (M): HA 4.696 4.696 4.408 0.288 RESID 49 (M): CA 55.028 55.028 56.871 -1.843 RESID 49 (M): CB 36.079 36.079 33.345 2.734 RESID 49 (M): H 8.390 8.390 8.186 0.204 RESID 50 (S): N 118.105 118.105 112.450 5.655 RESID 50 (S): HA 4.780 4.780 4.960 -0.180 RESID 50 (S): CA 56.822 56.822 54.309 2.514 RESID 50 (S): CB 62.631 62.631 65.128 -2.497 RESID 50 (S): H 9.023 9.023 7.756 1.267 RESID 51 (P): HA 4.241 4.241 4.247 -0.006 RESID 51 (P): CA 66.078 66.078 65.399 0.679 RESID 51 (P): CB 32.007 32.007 32.045 -0.038 RESID 52 (L): N 117.624 117.624 117.181 0.443 RESID 52 (L): HA 4.112 4.112 4.104 0.008 RESID 52 (L): CA 57.948 57.948 57.609 0.339 RESID 52 (L): CB 41.592 41.592 41.766 -0.174 RESID 52 (L): H 8.169 8.169 8.260 -0.091 RESID 53 (D): N 120.042 120.042 118.961 1.081 RESID 53 (D): HA 4.422 4.422 4.289 0.133 RESID 53 (D): CA 56.748 56.748 57.365 -0.617 RESID 53 (D): CB 39.840 39.840 40.818 -0.978 RESID 53 (D): H 7.515 7.515 8.098 -0.583 RESID 54 (A): N 123.542 123.542 122.424 1.118 RESID 54 (A): HA 4.210 4.210 3.984 0.226 RESID 54 (A): CA 54.800 54.800 55.062 -0.262 RESID 54 (A): CB 18.442 18.442 18.487 -0.045 RESID 54 (A): H 8.806 8.806 8.095 0.711 RESID 55 (R): N 117.281 117.281 118.890 -1.609 RESID 55 (R): HA 3.742 3.742 3.911 -0.169 RESID 55 (R): CA 60.301 60.301 60.096 0.205 RESID 55 (R): CB 30.267 30.267 30.111 0.156 RESID 55 (R): H 7.869 7.869 7.722 0.147 RESID 56 (E): N 116.048 116.048 117.936 -1.888 RESID 56 (E): HA 4.009 4.009 4.112 -0.103 RESID 56 (E): CA 58.840 58.840 58.735 0.105 RESID 56 (E): CB 28.690 28.690 29.274 -0.584 RESID 56 (E): H 7.638 7.638 7.746 -0.108 RESID 57 (D): N 120.238 120.238 121.766 -1.528 RESID 57 (D): HA 4.384 4.384 4.434 -0.050 RESID 57 (D): CA 57.474 57.474 57.067 0.407 RESID 57 (D): CB 42.532 42.532 40.798 1.734 RESID 57 (D): H 8.126 8.126 8.112 0.014 RESID 58 (L): N 117.410 117.410 120.029 -2.619 RESID 58 (L): HA 3.861 3.861 3.893 -0.032 RESID 58 (L): CA 57.596 57.596 58.088 -0.492 RESID 58 (L): CB 41.614 41.614 42.008 -0.394 RESID 58 (L): H 8.172 8.172 7.905 0.267 RESID 59 (I): N 118.841 118.841 119.479 -0.638 RESID 59 (I): HA 3.303 3.303 3.536 -0.233 RESID 59 (I): CA 65.757 65.757 65.422 0.335 RESID 59 (I): CB 37.563 37.563 37.593 -0.029 RESID 59 (I): H 8.028 8.028 8.373 -0.345 RESID 60 (K): N 119.525 119.525 119.915 -0.390 RESID 60 (K): HA 4.094 4.094 4.026 0.068 RESID 60 (K): CA 59.753 59.753 58.914 0.839 RESID 60 (K): CB 32.135 32.135 31.913 0.222 RESID 60 (K): H 7.895 7.895 7.820 0.075 RESID 61 (K): N 119.257 119.257 119.423 -0.166 RESID 61 (K): HA 3.987 3.987 3.948 0.039 RESID 61 (K): CA 59.274 59.274 59.463 -0.189 RESID 61 (K): CB 33.544 33.544 32.302 1.242 RESID 61 (K): H 8.086 8.086 7.983 0.103 RESID 62 (A): N 122.326 122.326 121.205 1.121 RESID 62 (A): HA 3.773 3.773 3.917 -0.144 RESID 62 (A): CA 55.037 55.037 55.257 -0.220 RESID 62 (A): CB 19.102 19.102 18.203 0.899 RESID 62 (A): H 8.489 8.489 8.041 0.448 RESID 63 (D): N 120.381 120.381 119.053 1.328 RESID 63 (D): HA 4.595 4.595 4.414 0.181 RESID 63 (D): CA 57.080 57.080 57.303 -0.223 RESID 63 (D): CB 39.029 39.029 40.946 -1.917 RESID 63 (D): H 8.855 8.855 8.107 0.748 RESID 64 (E): N 121.428 121.428 120.023 1.405 RESID 64 (E): HA 4.077 4.077 4.135 -0.058 RESID 64 (E): CA 58.895 58.895 58.151 0.744 RESID 64 (E): CB 29.124 29.124 29.226 -0.102 RESID 64 (E): H 8.053 8.053 7.989 0.064 RESID 65 (K): N 115.778 115.778 117.705 -1.927 RESID 65 (K): HA 4.320 4.320 4.266 0.054 RESID 65 (K): CA 54.830 54.830 55.858 -1.028 RESID 65 (K): CB 33.019 33.019 32.872 0.147 RESID 65 (K): H 7.186 7.186 7.865 -0.679 RESID 66 (G): N 107.578 107.578 105.592 1.986 RESID 66 (G): CA 45.822 45.822 45.006 0.816 RESID 66 (G): H 7.873 7.873 7.587 0.286 RESID 67 (A): N 119.025 119.025 122.558 -3.533 RESID 67 (A): HA 4.022 4.022 4.210 -0.188 RESID 67 (A): CA 51.699 51.699 51.779 -0.080 RESID 67 (A): CB 21.210 21.210 20.058 1.152 RESID 67 (A): H 7.927 7.927 7.743 0.184 RESID 68 (D): N 116.686 116.686 122.059 -5.373 RESID 68 (D): HA 5.071 5.071 4.885 0.186 RESID 68 (D): CA 56.601 56.601 56.189 0.412 RESID 68 (D): CB 45.008 45.008 43.233 1.774 RESID 68 (D): H 8.793 8.793 8.375 0.418 RESID 69 (V): N 118.623 118.623 120.293 -1.670 RESID 69 (V): HA 5.130 5.130 4.571 0.559 RESID 69 (V): CA 60.430 60.430 61.088 -0.658 RESID 69 (V): CB 37.603 37.603 35.446 2.157 RESID 69 (V): H 8.076 8.076 8.176 -0.100 RESID 70 (V): N 127.358 127.358 128.359 -1.001 RESID 70 (V): HA 4.560 4.560 4.206 0.354 RESID 70 (V): CA 59.943 59.943 61.596 -1.653 RESID 70 (V): CB 34.433 34.433 32.058 2.375 RESID 70 (V): H 8.724 8.724 9.028 -0.304 RESID 71 (V): N 126.739 126.739 129.011 -2.272 RESID 71 (V): HA 4.556 4.556 4.474 0.082 RESID 71 (V): CA 60.852 60.852 61.573 -0.721 RESID 71 (V): CB 34.062 34.062 31.811 2.251 RESID 71 (V): H 8.891 8.891 8.907 -0.016 RESID 72 (L): N 127.581 127.581 129.669 -2.088 RESID 72 (L): HA 4.448 4.448 4.511 -0.063 RESID 72 (L): CA 55.720 55.720 54.474 1.246 RESID 72 (L): CB 41.631 41.631 39.476 2.155 RESID 72 (L): H 8.802 8.802 8.490 0.312 RESID 73 (T): N 114.207 114.207 115.273 -1.066 RESID 73 (T): HA 4.420 4.420 4.133 0.287 RESID 73 (T): CA 61.516 61.516 63.764 -2.248 RESID 73 (T): CB 69.462 69.462 69.168 0.294 RESID 73 (T): H 8.631 8.631 7.979 0.652 RESID 74 (S): N 116.164 116.164 118.472 -2.308 RESID 74 (S): HA 4.542 4.542 4.522 0.020 RESID 74 (S): CA 58.066 58.066 59.041 -0.975 RESID 74 (S): CB 63.962 63.962 63.879 0.083 RESID 74 (S): H 8.137 8.137 8.143 -0.006 RESID 75 (G): N 110.048 110.048 110.230 -0.182 RESID 75 (G): CA 45.284 45.284 44.671 0.613 RESID 75 (G): H 8.574 8.574 8.568 0.006 RESID 76 (Q): N 119.520 119.520 126.868 -7.348 RESID 76 (Q): HA 4.499 4.499 4.143 0.356 RESID 76 (Q): CA 55.969 55.969 56.652 -0.683 RESID 76 (Q): CB 29.761 29.761 27.925 1.836 RESID 76 (Q): H 8.393 8.393 8.302 0.091 RESID 77 (T): N 113.213 113.213 120.582 -7.369 RESID 77 (T): HA 4.432 4.432 4.459 -0.027 RESID 77 (T): CA 61.408 61.408 62.023 -0.615 RESID 77 (T): CB 69.786 69.786 69.737 0.049 RESID 77 (T): H 8.105 8.105 8.242 -0.137 RESID 78 (E): N 120.912 120.912 118.136 2.776 RESID 78 (E): HA 4.248 4.248 4.036 0.212 RESID 78 (E): CA 56.990 56.990 57.444 -0.454 RESID 78 (E): CB 29.789 29.789 27.524 2.265 RESID 78 (E): H 8.454 8.454 8.614 -0.160 RESID 79 (N): N 117.094 117.094 119.530 -2.436 RESID 79 (N): HA 4.605 4.605 4.704 -0.099 RESID 79 (N): CA 53.760 53.760 52.675 1.085 RESID 79 (N): CB 38.731 38.731 37.445 1.286 RESID 79 (N): H 8.329 8.329 8.229 0.100 RESID 80 (K): N 118.942 118.942 116.661 2.281 RESID 80 (K): HA 4.307 4.307 3.767 0.540 RESID 80 (K): CA 56.116 56.116 57.198 -1.082 RESID 80 (K): CB 33.378 33.378 30.262 3.116 RESID 80 (K): H 7.910 7.910 8.122 -0.212 RESID 81 (I): N 119.677 119.677 113.942 5.735 RESID 81 (I): HA 4.306 4.306 4.018 0.288 RESID 81 (I): CA 60.526 60.526 60.944 -0.418 RESID 81 (I): CB 40.050 40.050 38.503 1.547 RESID 81 (I): H 8.341 8.341 7.507 0.834 RESID 82 (H): N 121.812 121.812 120.298 1.514 RESID 82 (H): HA 4.776 4.776 4.873 -0.097 RESID 82 (H): CA 54.684 54.684 55.589 -0.905 RESID 82 (H): CB 28.930 28.930 30.852 -1.922 RESID 82 (H): H 8.472 8.472 8.807 -0.335 RESID 83 (G): N 111.641 111.641 108.462 3.179 RESID 83 (G): CA 45.124 45.124 45.587 -0.463 RESID 83 (G): H 8.334 8.334 8.444 -0.110 RESID 84 (T): N 112.460 112.460 111.343 1.117 RESID 84 (T): HA 5.037 5.037 5.144 -0.107 RESID 84 (T): CA 60.301 60.301 59.980 0.321 RESID 84 (T): CB 72.048 72.048 70.872 1.176 RESID 84 (T): H 8.125 8.125 7.505 0.620 RESID 85 (A): N 122.513 122.513 125.354 -2.841 RESID 85 (A): HA 4.959 4.959 4.900 0.059 RESID 85 (A): CA 51.270 51.270 50.908 0.362 RESID 85 (A): CB 23.843 23.843 22.829 1.014 RESID 85 (A): H 8.841 8.841 8.731 0.110 RESID 86 (D): N 121.651 121.651 123.672 -2.021 RESID 86 (D): HA 5.198 5.198 4.871 0.327 RESID 86 (D): CA 53.477 53.477 54.621 -1.144 RESID 86 (D): CB 43.329 43.329 41.955 1.375 RESID 86 (D): H 8.506 8.506 8.258 0.248 RESID 87 (I): N 111.376 111.376 118.092 -6.716 RESID 87 (I): HA 5.379 5.379 5.122 0.257 RESID 87 (I): CA 58.189 58.189 59.573 -1.384 RESID 87 (I): CB 41.389 41.389 39.792 1.597 RESID 87 (I): H 7.966 7.966 8.278 -0.312 RESID 88 (Y): N 118.138 118.138 125.514 -7.376 RESID 88 (Y): HA 5.443 5.443 5.114 0.329 RESID 88 (Y): CA 57.017 57.017 56.478 0.539 RESID 88 (Y): CB 44.174 44.174 42.710 1.464 RESID 88 (Y): H 8.754 8.754 9.009 -0.255 RESID 89 (K): N 123.705 123.705 121.941 1.764 RESID 89 (K): HA 5.177 5.177 5.005 0.172 RESID 89 (K): CA 54.466 54.466 54.252 0.214 RESID 89 (K): CB 37.138 37.138 35.704 1.434 RESID 89 (K): H 9.595 9.595 8.905 0.690 RESID 90 (K): N 129.328 129.328 128.618 0.710 RESID 90 (K): HA 3.820 3.820 4.622 -0.802 RESID 90 (K): CA 57.666 57.666 57.733 -0.066 RESID 90 (K): CB 32.827 32.827 33.104 -0.277 RESID 90 (K): H 10.195 10.195 8.880 1.315 RESID 91 (K): N 126.034 126.034 125.505 0.529 RESID 91 (K): HA 4.110 4.110 4.177 -0.067 RESID 91 (K): CA 57.325 57.325 58.361 -1.036 RESID 91 (K): CB 33.325 33.325 32.717 0.608 RESID 91 (K): H 8.459 8.459 8.444 0.015 RESID 92 (L): N 123.360 123.360 119.494 3.866 RESID 92 (L): HA 4.285 4.285 4.484 -0.199 RESID 92 (L): CA 54.817 54.817 53.631 1.186 RESID 92 (L): CB 42.315 42.315 43.154 -0.839 RESID 92 (L): H 8.266 8.266 7.711 0.555 RESID 93 (E): N 121.993 121.993 117.625 4.368 RESID 93 (E): HA 4.224 4.224 4.487 -0.263 RESID 93 (E): CA 55.832 55.832 55.794 0.038 RESID 93 (E): CB 30.425 30.425 30.657 -0.232 RESID 93 (E): H 8.311 8.311 8.364 -0.053 RESID 94 (H): N 119.802 119.802 120.297 -0.495 RESID 94 (H): HA 4.636 4.636 4.792 -0.156 RESID 94 (H): CA 55.059 55.059 55.826 -0.767 RESID 94 (H): CB 29.131 29.131 29.284 -0.152 RESID 94 (H): H 8.567 8.567 8.777 -0.210 RESID 95 (H): N 119.430 119.430 122.393 -2.963 RESID 95 (H): HA 4.637 4.637 4.636 0.001 RESID 95 (H): CA 55.174 55.174 55.525 -0.351 RESID 95 (H): CB 29.082 29.082 30.669 -1.587 RESID 95 (H): H 8.600 8.600 8.739 -0.139 N HA C CA CB H RESID 24 (I): -0.132 0.267 0.251 -0.814 0.500 0.033 RESID 25 (M): -0.087 -0.032 0.906 0.388 0.601 -0.220 RESID 26 (K): 3.272 -0.136 0.122 1.017 -0.145 0.451 RESID 27 (K): 3.797 -0.317 -1.342 1.387 0.072 0.063 RESID 28 (T): -8.822 0.072 ----- -2.985 -0.111 -0.285 RESID 29 (D): -1.199 0.140 ----- -0.549 0.274 -1.682 RESID 30 (F): 2.513 -0.234 ----- 0.413 -0.087 0.464 RESID 31 (D): -2.498 0.291 ----- -0.105 -0.765 0.466 RESID 32 (K): -3.007 0.124 ----- -0.437 0.537 -0.732 RESID 33 (V): -0.742 0.161 ----- 0.012 0.395 -0.023 RESID 34 (A): -1.343 -0.237 ----- 0.253 1.297 -0.852 RESID 35 (S): -0.765 0.211 ----- -0.599 -0.164 -0.227 RESID 36 (E): 1.433 0.096 ----- -0.677 -0.850 0.779 RESID 37 (Y): -0.347 -0.238 ----- 1.434 1.305 0.215 RESID 38 (T): 2.340 -0.144 ----- -0.429 0.273 0.418 RESID 39 (K): 1.927 -0.002 ----- 0.866 0.338 0.357 RESID 40 (I): -0.384 0.132 ----- 0.693 1.361 0.500 RESID 41 (G): 0.381 ----- ----- 0.278 ----- -0.163 RESID 42 (T): 1.992 0.133 ----- 0.616 1.577 0.026 RESID 43 (I): -2.377 -0.056 ----- 0.408 2.023 0.404 RESID 44 (S): -1.405 -0.042 ----- 0.178 0.713 0.073 RESID 45 (T): -3.025 -0.100 ----- -1.006 0.240 0.013 RESID 46 (T): 2.015 0.352 ----- -2.730 0.442 -0.254 RESID 47 (G): 2.866 ----- ----- -0.047 ----- 0.632 RESID 48 (E): -0.508 0.007 ----- -0.891 2.169 -0.055 RESID 49 (M): -3.585 0.288 ----- -1.843 2.734 0.204 RESID 50 (S): 5.655 -0.180 ----- 2.514 -2.497 1.267 RESID 51 (P): ----- -0.006 ----- 0.679 -0.038 ----- RESID 52 (L): 0.443 0.008 ----- 0.339 -0.174 -0.091 RESID 53 (D): 1.081 0.133 ----- -0.617 -0.978 -0.583 RESID 54 (A): 1.118 0.226 ----- -0.262 -0.045 0.711 RESID 55 (R): -1.609 -0.169 ----- 0.205 0.156 0.147 RESID 56 (E): -1.888 -0.103 ----- 0.105 -0.584 -0.108 RESID 57 (D): -1.528 -0.050 ----- 0.407 1.734 0.014 RESID 58 (L): -2.619 -0.032 ----- -0.492 -0.394 0.267 RESID 59 (I): -0.638 -0.233 ----- 0.335 -0.029 -0.345 RESID 60 (K): -0.390 0.068 ----- 0.839 0.222 0.075 RESID 61 (K): -0.166 0.039 ----- -0.189 1.242 0.103 RESID 62 (A): 1.121 -0.144 ----- -0.220 0.899 0.448 RESID 63 (D): 1.328 0.181 ----- -0.223 -1.917 0.748 RESID 64 (E): 1.405 -0.058 ----- 0.744 -0.102 0.064 RESID 65 (K): -1.927 0.054 ----- -1.028 0.147 -0.679 RESID 66 (G): 1.986 ----- ----- 0.816 ----- 0.286 RESID 67 (A): -3.533 -0.188 ----- -0.080 1.152 0.184 RESID 68 (D): -5.373 0.186 ----- 0.412 1.774 0.418 RESID 69 (V): -1.670 0.559 ----- -0.658 2.157 -0.100 RESID 70 (V): -1.001 0.354 ----- -1.653 2.375 -0.304 RESID 71 (V): -2.272 0.082 ----- -0.721 2.251 -0.016 RESID 72 (L): -2.088 -0.063 ----- 1.246 2.155 0.312 RESID 73 (T): -1.066 0.287 ----- -2.248 0.294 0.652 RESID 74 (S): -2.308 0.020 ----- -0.975 0.083 -0.006 RESID 75 (G): -0.182 ----- ----- 0.613 ----- 0.006 RESID 76 (Q): -7.348 0.356 ----- -0.683 1.836 0.091 RESID 77 (T): -7.369 -0.027 ----- -0.615 0.049 -0.137 RESID 78 (E): 2.776 0.212 ----- -0.454 2.265 -0.160 RESID 79 (N): -2.436 -0.099 ----- 1.085 1.286 0.100 RESID 80 (K): 2.281 0.540 ----- -1.082 3.116 -0.212 RESID 81 (I): 5.735 0.288 ----- -0.418 1.547 0.834 RESID 82 (H): 1.514 -0.097 ----- -0.905 -1.922 -0.335 RESID 83 (G): 3.179 ----- ----- -0.463 ----- -0.110 RESID 84 (T): 1.117 -0.107 ----- 0.321 1.176 0.620 RESID 85 (A): -2.841 0.059 ----- 0.362 1.014 0.110 RESID 86 (D): -2.021 0.327 ----- -1.144 1.375 0.248 RESID 87 (I): -6.716 0.257 ----- -1.384 1.597 -0.312 RESID 88 (Y): -7.376 0.329 ----- 0.539 1.464 -0.255 RESID 89 (K): 1.764 0.172 ----- 0.214 1.434 0.690 RESID 90 (K): 0.710 -0.802 ----- -0.066 -0.277 1.315 RESID 91 (K): 0.529 -0.067 ----- -1.036 0.608 0.015 RESID 92 (L): 3.866 -0.199 ----- 1.186 -0.839 0.555 RESID 93 (E): 4.368 -0.263 ----- 0.038 -0.232 -0.053 RESID 94 (H): -0.495 -0.156 ----- -0.767 -0.152 -0.210 RESID 95 (H): -2.963 0.001 ----- -0.351 -1.587 -0.139 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 72 Average Difference: 0.508 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 78 Average Difference: -0.058 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.739 ppm Count: 5 Average Difference: 0.049 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 73 Average Difference: 0.154 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 68 Average Difference: -0.564 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 72 Average Difference: -0.084 +/- 0.470 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 122.995 -5.166 RESID 23 (E): HA 4.713 4.713 4.644 0.069 RESID 23 (E): C 174.825 174.825 175.795 -0.970 RESID 23 (E): CA 54.363 54.363 53.840 0.523 RESID 23 (E): CB 32.640 32.640 30.321 2.319 RESID 23 (E): H 7.921 7.921 8.362 -0.441 RESID 24 (I): N 123.913 123.913 126.550 -2.637 RESID 24 (I): HA 4.871 4.871 4.278 0.593 RESID 24 (I): C 176.427 176.427 176.063 0.364 RESID 24 (I): CA 60.288 60.288 60.756 -0.468 RESID 24 (I): CB 38.258 38.258 36.558 1.700 RESID 24 (I): H 8.873 8.873 8.734 0.139 RESID 25 (M): N 127.256 127.256 128.332 -1.076 RESID 25 (M): HA 4.761 4.761 4.700 0.061 RESID 25 (M): C 175.735 175.735 175.112 0.623 RESID 25 (M): CA 54.339 54.339 54.180 0.159 RESID 25 (M): CB 37.347 37.347 36.574 0.773 RESID 25 (M): H 8.727 8.727 8.701 0.026 RESID 26 (K): N 123.671 123.671 123.045 0.626 RESID 26 (K): HA 4.315 4.315 4.205 0.110 RESID 26 (K): C 178.259 178.259 177.722 0.537 RESID 26 (K): CA 56.725 56.725 56.391 0.334 RESID 26 (K): CB 32.963 32.963 33.320 -0.357 RESID 26 (K): H 9.189 9.189 8.844 0.345 RESID 27 (K): N 126.369 126.369 124.578 1.791 RESID 27 (K): HA 3.864 3.864 4.031 -0.167 RESID 27 (K): C 177.241 177.241 178.630 -1.389 RESID 27 (K): CA 60.587 60.587 59.544 1.043 RESID 27 (K): CB 32.359 32.359 32.082 0.277 RESID 27 (K): H 8.871 8.871 8.235 0.636 RESID 28 (T): N 107.099 107.099 111.726 -4.627 RESID 28 (T): HA 4.135 4.135 4.023 0.112 RESID 28 (T): CA 64.757 64.757 66.271 -1.514 RESID 28 (T): CB 68.084 68.084 67.933 0.151 RESID 28 (T): H 8.110 8.110 8.233 -0.123 RESID 29 (D): N 119.543 119.543 121.890 -2.347 RESID 29 (D): HA 4.586 4.586 4.394 0.192 RESID 29 (D): CA 56.656 56.656 56.878 -0.222 RESID 29 (D): CB 40.727 40.727 40.763 -0.036 RESID 29 (D): H 6.779 6.779 7.649 -0.870 RESID 30 (F): N 123.437 123.437 120.336 3.101 RESID 30 (F): HA 3.936 3.936 4.149 -0.213 RESID 30 (F): CA 60.862 60.862 60.977 -0.115 RESID 30 (F): CB 39.030 39.030 39.026 0.004 RESID 30 (F): H 8.633 8.633 8.469 0.164 RESID 31 (D): N 117.040 117.040 119.784 -2.744 RESID 31 (D): HA 4.150 4.150 4.132 0.018 RESID 31 (D): CA 57.075 57.075 57.780 -0.705 RESID 31 (D): CB 39.986 39.986 40.645 -0.659 RESID 31 (D): H 8.650 8.650 8.260 0.390 RESID 32 (K): N 114.800 114.800 118.650 -3.850 RESID 32 (K): HA 4.114 4.114 4.028 0.086 RESID 32 (K): CA 58.387 58.387 58.614 -0.227 RESID 32 (K): CB 33.255 33.255 32.604 0.651 RESID 32 (K): H 6.927 6.927 8.028 -1.101 RESID 33 (V): N 109.380 109.380 111.027 -1.647 RESID 33 (V): HA 4.619 4.619 4.434 0.185 RESID 33 (V): CA 60.060 60.060 60.048 0.012 RESID 33 (V): CB 32.434 32.434 31.596 0.838 RESID 33 (V): H 7.404 7.404 7.338 0.066 RESID 34 (A): N 124.530 124.530 126.057 -1.527 RESID 34 (A): HA 3.016 3.016 3.117 -0.101 RESID 34 (A): CA 55.264 55.264 55.057 0.207 RESID 34 (A): CB 19.394 19.394 18.226 1.168 RESID 34 (A): H 6.714 6.714 7.535 -0.821 RESID 35 (S): N 110.547 110.547 110.569 -0.022 RESID 35 (S): HA 4.324 4.324 4.196 0.128 RESID 35 (S): CA 60.456 60.456 59.811 0.645 RESID 35 (S): CB 62.536 62.536 62.349 0.187 RESID 35 (S): H 8.121 8.121 8.348 -0.227 RESID 36 (E): N 119.216 119.216 119.532 -0.316 RESID 36 (E): HA 4.273 4.273 4.283 -0.010 RESID 36 (E): CA 55.787 55.787 55.923 -0.136 RESID 36 (E): CB 29.085 29.085 29.942 -0.857 RESID 36 (E): H 8.305 8.305 7.670 0.635 RESID 37 (Y): N 117.179 117.179 117.527 -0.348 RESID 37 (Y): HA 5.150 5.150 5.575 -0.425 RESID 37 (Y): CA 57.956 57.956 56.885 1.071 RESID 37 (Y): CB 44.240 44.240 42.328 1.911 RESID 37 (Y): H 7.922 7.922 7.662 0.260 RESID 38 (T): N 115.546 115.546 116.251 -0.705 RESID 38 (T): HA 4.843 4.843 4.832 0.011 RESID 38 (T): CA 60.454 60.454 60.303 0.151 RESID 38 (T): CB 71.300 71.300 71.088 0.212 RESID 38 (T): H 9.483 9.483 9.096 0.387 RESID 39 (K): N 130.415 130.415 130.184 0.231 RESID 39 (K): HA 3.883 3.883 3.562 0.321 RESID 39 (K): CA 57.615 57.615 56.314 1.301 RESID 39 (K): CB 32.590 32.590 31.958 0.632 RESID 39 (K): H 9.290 9.290 8.690 0.600 RESID 40 (I): N 122.004 122.004 122.685 -0.681 RESID 40 (I): HA 4.558 4.558 4.428 0.130 RESID 40 (I): CA 61.052 61.052 60.490 0.562 RESID 40 (I): CB 39.357 39.357 38.828 0.529 RESID 40 (I): H 8.819 8.819 8.408 0.411 RESID 41 (G): N 107.582 107.582 108.251 -0.669 RESID 41 (G): CA 45.206 45.206 45.605 -0.399 RESID 41 (G): H 7.136 7.136 7.314 -0.178 RESID 42 (T): N 115.052 115.052 115.205 -0.153 RESID 42 (T): HA 5.237 5.237 4.763 0.474 RESID 42 (T): CA 60.959 60.959 61.740 -0.781 RESID 42 (T): CB 72.255 72.255 70.894 1.361 RESID 42 (T): H 8.218 8.218 8.232 -0.014 RESID 43 (I): N 118.029 118.029 121.959 -3.930 RESID 43 (I): HA 4.787 4.787 4.818 -0.031 RESID 43 (I): CA 59.552 59.552 59.106 0.446 RESID 43 (I): CB 42.701 42.701 41.249 1.452 RESID 43 (I): H 9.129 9.129 8.958 0.171 RESID 44 (S): N 113.484 113.484 117.053 -3.569 RESID 44 (S): HA 5.252 5.252 5.234 0.018 RESID 44 (S): CA 56.792 56.792 57.058 -0.266 RESID 44 (S): CB 66.063 66.063 65.297 0.766 RESID 44 (S): H 8.335 8.335 8.271 0.064 RESID 45 (T): N 113.454 113.454 118.071 -4.617 RESID 45 (T): HA 4.555 4.555 4.625 -0.070 RESID 45 (T): CA 60.871 60.871 61.149 -0.278 RESID 45 (T): CB 70.060 70.060 70.058 0.001 RESID 45 (T): H 8.375 8.375 8.336 0.039 RESID 46 (T): N 117.848 117.848 116.514 1.334 RESID 46 (T): HA 4.401 4.401 4.166 0.235 RESID 46 (T): CA 62.097 62.097 65.115 -3.018 RESID 46 (T): CB 69.387 69.387 69.147 0.240 RESID 46 (T): H 8.542 8.542 8.599 -0.057 RESID 47 (G): N 111.660 111.660 107.718 3.942 RESID 47 (G): CA 44.883 44.883 44.943 -0.060 RESID 47 (G): H 8.325 8.325 7.562 0.763 RESID 48 (E): N 120.153 120.153 122.834 -2.681 RESID 48 (E): HA 4.396 4.396 3.923 0.473 RESID 48 (E): CA 55.704 55.704 57.251 -1.547 RESID 48 (E): CB 29.594 29.594 29.486 0.108 RESID 48 (E): H 8.437 8.437 8.412 0.025 RESID 49 (M): N 120.146 120.146 123.485 -3.339 RESID 49 (M): HA 4.696 4.696 4.769 -0.073 RESID 49 (M): CA 55.028 55.028 53.522 1.506 RESID 49 (M): CB 36.079 36.079 37.656 -1.577 RESID 49 (M): H 8.390 8.390 8.313 0.077 RESID 50 (S): N 118.105 118.105 116.525 1.580 RESID 50 (S): HA 4.780 4.780 4.547 0.233 RESID 50 (S): CA 56.822 56.822 56.795 0.027 RESID 50 (S): CB 62.631 62.631 62.809 -0.178 RESID 50 (S): H 9.023 9.023 8.466 0.557 RESID 51 (P): HA 4.241 4.241 4.156 0.085 RESID 51 (P): CA 66.078 66.078 65.145 0.933 RESID 51 (P): CB 32.007 32.007 31.605 0.403 RESID 52 (L): N 117.624 117.624 117.564 0.060 RESID 52 (L): HA 4.112 4.112 4.016 0.096 RESID 52 (L): CA 57.948 57.948 57.808 0.140 RESID 52 (L): CB 41.592 41.592 41.176 0.416 RESID 52 (L): H 8.169 8.169 8.030 0.139 RESID 53 (D): N 120.042 120.042 119.119 0.923 RESID 53 (D): HA 4.422 4.422 4.439 -0.017 RESID 53 (D): CA 56.748 56.748 57.620 -0.872 RESID 53 (D): CB 39.840 39.840 40.438 -0.598 RESID 53 (D): H 7.515 7.515 7.950 -0.435 RESID 54 (A): N 123.542 123.542 123.674 -0.132 RESID 54 (A): HA 4.210 4.210 4.068 0.142 RESID 54 (A): CA 54.800 54.800 54.857 -0.057 RESID 54 (A): CB 18.442 18.442 18.542 -0.100 RESID 54 (A): H 8.806 8.806 8.011 0.795 RESID 55 (R): N 117.281 117.281 118.541 -1.260 RESID 55 (R): HA 3.742 3.742 3.941 -0.199 RESID 55 (R): CA 60.301 60.301 59.761 0.540 RESID 55 (R): CB 30.267 30.267 30.029 0.238 RESID 55 (R): H 7.869 7.869 7.995 -0.126 RESID 56 (E): N 116.048 116.048 118.549 -2.501 RESID 56 (E): HA 4.009 4.009 4.007 0.002 RESID 56 (E): CA 58.840 58.840 59.119 -0.279 RESID 56 (E): CB 28.690 28.690 28.943 -0.253 RESID 56 (E): H 7.638 7.638 7.684 -0.046 RESID 57 (D): N 120.238 120.238 120.665 -0.427 RESID 57 (D): HA 4.384 4.384 4.457 -0.073 RESID 57 (D): CA 57.474 57.474 56.870 0.604 RESID 57 (D): CB 42.532 42.532 40.812 1.720 RESID 57 (D): H 8.126 8.126 7.800 0.326 RESID 58 (L): N 117.410 117.410 119.601 -2.191 RESID 58 (L): HA 3.861 3.861 3.944 -0.083 RESID 58 (L): CA 57.596 57.596 57.797 -0.201 RESID 58 (L): CB 41.614 41.614 41.924 -0.310 RESID 58 (L): H 8.172 8.172 7.840 0.332 RESID 59 (I): N 118.841 118.841 120.038 -1.197 RESID 59 (I): HA 3.303 3.303 3.551 -0.248 RESID 59 (I): CA 65.757 65.757 65.564 0.193 RESID 59 (I): CB 37.563 37.563 37.644 -0.081 RESID 59 (I): H 8.028 8.028 8.356 -0.328 RESID 60 (K): N 119.525 119.525 120.649 -1.124 RESID 60 (K): HA 4.094 4.094 3.864 0.230 RESID 60 (K): CA 59.753 59.753 60.108 -0.355 RESID 60 (K): CB 32.135 32.135 32.259 -0.124 RESID 60 (K): H 7.895 7.895 8.105 -0.210 RESID 61 (K): N 119.257 119.257 118.756 0.501 RESID 61 (K): HA 3.987 3.987 4.006 -0.019 RESID 61 (K): CA 59.274 59.274 59.285 -0.011 RESID 61 (K): CB 33.544 33.544 32.380 1.164 RESID 61 (K): H 8.086 8.086 8.003 0.083 RESID 62 (A): N 122.326 122.326 120.924 1.402 RESID 62 (A): HA 3.773 3.773 4.024 -0.251 RESID 62 (A): CA 55.037 55.037 54.708 0.329 RESID 62 (A): CB 19.102 19.102 18.401 0.702 RESID 62 (A): H 8.489 8.489 8.065 0.424 RESID 63 (D): N 120.381 120.381 118.937 1.444 RESID 63 (D): HA 4.595 4.595 4.375 0.220 RESID 63 (D): CA 57.080 57.080 57.083 -0.003 RESID 63 (D): CB 39.029 39.029 40.920 -1.891 RESID 63 (D): H 8.855 8.855 8.083 0.772 RESID 64 (E): N 121.428 121.428 120.507 0.921 RESID 64 (E): HA 4.077 4.077 4.066 0.011 RESID 64 (E): CA 58.895 58.895 58.848 0.047 RESID 64 (E): CB 29.124 29.124 29.473 -0.349 RESID 64 (E): H 8.053 8.053 8.097 -0.044 RESID 65 (K): N 115.778 115.778 115.511 0.267 RESID 65 (K): HA 4.320 4.320 4.372 -0.052 RESID 65 (K): CA 54.830 54.830 55.274 -0.444 RESID 65 (K): CB 33.019 33.019 32.681 0.338 RESID 65 (K): H 7.186 7.186 7.761 -0.575 RESID 66 (G): N 107.578 107.578 107.707 -0.129 RESID 66 (G): CA 45.822 45.822 45.579 0.243 RESID 66 (G): H 7.873 7.873 7.626 0.247 RESID 67 (A): N 119.025 119.025 121.497 -2.472 RESID 67 (A): HA 4.022 4.022 4.145 -0.123 RESID 67 (A): CA 51.699 51.699 52.306 -0.607 RESID 67 (A): CB 21.210 21.210 20.052 1.157 RESID 67 (A): H 7.927 7.927 7.564 0.363 RESID 68 (D): N 116.686 116.686 123.814 -7.128 RESID 68 (D): HA 5.071 5.071 4.618 0.453 RESID 68 (D): CA 56.601 56.601 57.866 -1.265 RESID 68 (D): CB 45.008 45.008 42.027 2.981 RESID 68 (D): H 8.793 8.793 8.438 0.355 RESID 69 (V): N 118.623 118.623 116.957 1.666 RESID 69 (V): HA 5.130 5.130 4.594 0.536 RESID 69 (V): CA 60.430 60.430 60.672 -0.242 RESID 69 (V): CB 37.603 37.603 36.234 1.369 RESID 69 (V): H 8.076 8.076 8.137 -0.061 RESID 70 (V): N 127.358 127.358 125.842 1.516 RESID 70 (V): HA 4.560 4.560 4.287 0.273 RESID 70 (V): CA 59.943 59.943 60.283 -0.340 RESID 70 (V): CB 34.433 34.433 32.442 1.991 RESID 70 (V): H 8.724 8.724 8.642 0.082 RESID 71 (V): N 126.739 126.739 128.726 -1.987 RESID 71 (V): HA 4.556 4.556 4.520 0.036 RESID 71 (V): CA 60.852 60.852 60.624 0.228 RESID 71 (V): CB 34.062 34.062 31.347 2.715 RESID 71 (V): H 8.891 8.891 8.573 0.318 RESID 72 (L): N 127.581 127.581 130.118 -2.537 RESID 72 (L): HA 4.448 4.448 4.269 0.179 RESID 72 (L): CA 55.720 55.720 55.465 0.255 RESID 72 (L): CB 41.631 41.631 40.437 1.194 RESID 72 (L): H 8.802 8.802 8.450 0.352 RESID 73 (T): N 114.207 114.207 114.734 -0.527 RESID 73 (T): HA 4.420 4.420 4.335 0.085 RESID 73 (T): CA 61.516 61.516 61.268 0.248 RESID 73 (T): CB 69.462 69.462 69.094 0.368 RESID 73 (T): H 8.631 8.631 8.071 0.560 RESID 74 (S): N 116.164 116.164 118.809 -2.645 RESID 74 (S): HA 4.542 4.542 4.347 0.195 RESID 74 (S): CA 58.066 58.066 58.485 -0.419 RESID 74 (S): CB 63.962 63.962 63.431 0.531 RESID 74 (S): H 8.137 8.137 7.538 0.599 RESID 75 (G): N 110.048 110.048 111.254 -1.206 RESID 75 (G): CA 45.284 45.284 44.859 0.425 RESID 75 (G): H 8.574 8.574 8.549 0.025 RESID 76 (Q): N 119.520 119.520 125.285 -5.765 RESID 76 (Q): HA 4.499 4.499 4.283 0.216 RESID 76 (Q): CA 55.969 55.969 55.862 0.107 RESID 76 (Q): CB 29.761 29.761 28.110 1.651 RESID 76 (Q): H 8.393 8.393 8.503 -0.110 RESID 77 (T): N 113.213 113.213 120.604 -7.391 RESID 77 (T): HA 4.432 4.432 4.357 0.075 RESID 77 (T): CA 61.408 61.408 61.468 -0.060 RESID 77 (T): CB 69.786 69.786 69.239 0.547 RESID 77 (T): H 8.105 8.105 8.301 -0.196 RESID 78 (E): N 120.912 120.912 120.722 0.190 RESID 78 (E): HA 4.248 4.248 3.738 0.510 RESID 78 (E): CA 56.990 56.990 59.327 -2.337 RESID 78 (E): CB 29.789 29.789 27.987 1.802 RESID 78 (E): H 8.454 8.454 8.615 -0.161 RESID 79 (N): N 117.094 117.094 118.136 -1.042 RESID 79 (N): HA 4.605 4.605 4.479 0.126 RESID 79 (N): CA 53.760 53.760 55.449 -1.689 RESID 79 (N): CB 38.731 38.731 39.213 -0.482 RESID 79 (N): H 8.329 8.329 8.045 0.284 RESID 80 (K): N 118.942 118.942 120.132 -1.190 RESID 80 (K): HA 4.307 4.307 4.406 -0.099 RESID 80 (K): CA 56.116 56.116 55.602 0.514 RESID 80 (K): CB 33.378 33.378 31.049 2.329 RESID 80 (K): H 7.910 7.910 8.168 -0.258 RESID 81 (I): N 119.677 119.677 120.334 -0.657 RESID 81 (I): HA 4.306 4.306 4.563 -0.257 RESID 81 (I): CA 60.526 60.526 59.611 0.915 RESID 81 (I): CB 40.050 40.050 41.369 -1.319 RESID 81 (I): H 8.341 8.341 7.671 0.670 RESID 82 (H): N 121.812 121.812 121.798 0.014 RESID 82 (H): HA 4.776 4.776 4.721 0.055 RESID 82 (H): CA 54.684 54.684 55.339 -0.655 RESID 82 (H): CB 28.930 28.930 30.112 -1.182 RESID 82 (H): H 8.472 8.472 8.530 -0.058 RESID 83 (G): N 111.641 111.641 110.668 0.973 RESID 83 (G): CA 45.124 45.124 45.280 -0.156 RESID 83 (G): H 8.334 8.334 8.314 0.020 RESID 84 (T): N 112.460 112.460 117.035 -4.575 RESID 84 (T): HA 5.037 5.037 4.898 0.139 RESID 84 (T): CA 60.301 60.301 61.717 -1.416 RESID 84 (T): CB 72.048 72.048 70.177 1.871 RESID 84 (T): H 8.125 8.125 7.230 0.895 RESID 85 (A): N 122.513 122.513 130.206 -7.693 RESID 85 (A): HA 4.959 4.959 5.157 -0.198 RESID 85 (A): CA 51.270 51.270 50.319 0.951 RESID 85 (A): CB 23.843 23.843 22.766 1.077 RESID 85 (A): H 8.841 8.841 8.959 -0.118 RESID 86 (D): N 121.651 121.651 124.973 -3.322 RESID 86 (D): HA 5.198 5.198 4.918 0.280 RESID 86 (D): CA 53.477 53.477 54.561 -1.084 RESID 86 (D): CB 43.329 43.329 42.172 1.157 RESID 86 (D): H 8.506 8.506 8.206 0.300 RESID 87 (I): N 111.376 111.376 118.572 -7.196 RESID 87 (I): HA 5.379 5.379 4.958 0.421 RESID 87 (I): CA 58.189 58.189 60.187 -1.998 RESID 87 (I): CB 41.389 41.389 39.059 2.330 RESID 87 (I): H 7.966 7.966 8.179 -0.213 RESID 88 (Y): N 118.138 118.138 125.861 -7.723 RESID 88 (Y): HA 5.443 5.443 5.458 -0.015 RESID 88 (Y): CA 57.017 57.017 56.194 0.823 RESID 88 (Y): CB 44.174 44.174 43.194 0.980 RESID 88 (Y): H 8.754 8.754 9.028 -0.274 RESID 89 (K): N 123.705 123.705 119.802 3.903 RESID 89 (K): HA 5.177 5.177 5.063 0.114 RESID 89 (K): CA 54.466 54.466 54.400 0.066 RESID 89 (K): CB 37.138 37.138 36.367 0.771 RESID 89 (K): H 9.595 9.595 8.935 0.660 RESID 90 (K): N 129.328 129.328 124.451 4.877 RESID 90 (K): HA 3.820 3.820 4.532 -0.712 RESID 90 (K): CA 57.666 57.666 55.674 1.992 RESID 90 (K): CB 32.827 32.827 32.681 0.146 RESID 90 (K): H 10.195 10.195 8.789 1.406 RESID 91 (K): N 126.034 126.034 127.922 -1.888 RESID 91 (K): HA 4.110 4.110 4.087 0.023 RESID 91 (K): CA 57.325 57.325 57.830 -0.505 RESID 91 (K): CB 33.325 33.325 32.321 1.004 RESID 91 (K): H 8.459 8.459 8.126 0.333 RESID 92 (L): N 123.360 123.360 119.368 3.992 RESID 92 (L): HA 4.285 4.285 4.034 0.251 RESID 92 (L): CA 54.817 54.817 55.468 -0.651 RESID 92 (L): CB 42.315 42.315 40.429 1.886 RESID 92 (L): H 8.266 8.266 8.563 -0.297 RESID 93 (E): N 121.993 121.993 119.722 2.271 RESID 93 (E): HA 4.224 4.224 4.166 0.058 RESID 93 (E): CA 55.832 55.832 56.891 -1.059 RESID 93 (E): CB 30.425 30.425 30.391 0.034 RESID 93 (E): H 8.311 8.311 7.495 0.816 RESID 94 (H): N 119.802 119.802 126.986 -7.184 RESID 94 (H): HA 4.636 4.636 4.705 -0.069 RESID 94 (H): CA 55.059 55.059 57.139 -2.080 RESID 94 (H): CB 29.131 29.131 30.501 -1.370 RESID 94 (H): H 8.567 8.567 8.971 -0.404 RESID 95 (H): N 119.430 119.430 121.569 -2.139 RESID 95 (H): HA 4.637 4.637 4.094 0.543 RESID 95 (H): CA 55.174 55.174 57.166 -1.992 RESID 95 (H): CB 29.082 29.082 28.521 0.561 RESID 95 (H): H 8.600 8.600 8.698 -0.098 N HA C CA CB H RESID 24 (I): -2.637 0.593 0.364 -0.468 1.700 0.139 RESID 25 (M): -1.076 0.061 0.623 0.159 0.773 0.026 RESID 26 (K): 0.626 0.110 0.537 0.334 -0.357 0.345 RESID 27 (K): 1.791 -0.167 -1.389 1.043 0.277 0.636 RESID 28 (T): -4.627 0.112 ----- -1.514 0.151 -0.123 RESID 29 (D): -2.347 0.192 ----- -0.222 -0.036 -0.870 RESID 30 (F): 3.101 -0.213 ----- -0.115 0.004 0.164 RESID 31 (D): -2.744 0.018 ----- -0.705 -0.659 0.390 RESID 32 (K): -3.850 0.086 ----- -0.227 0.651 -1.101 RESID 33 (V): -1.647 0.185 ----- 0.012 0.838 0.066 RESID 34 (A): -1.527 -0.101 ----- 0.207 1.168 -0.821 RESID 35 (S): -0.022 0.128 ----- 0.645 0.187 -0.227 RESID 36 (E): -0.316 -0.010 ----- -0.136 -0.857 0.635 RESID 37 (Y): -0.348 -0.425 ----- 1.071 1.911 0.260 RESID 38 (T): -0.705 0.011 ----- 0.151 0.212 0.387 RESID 39 (K): 0.231 0.321 ----- 1.301 0.632 0.600 RESID 40 (I): -0.681 0.130 ----- 0.562 0.529 0.411 RESID 41 (G): -0.669 ----- ----- -0.399 ----- -0.178 RESID 42 (T): -0.153 0.474 ----- -0.781 1.361 -0.014 RESID 43 (I): -3.930 -0.031 ----- 0.446 1.452 0.171 RESID 44 (S): -3.569 0.018 ----- -0.266 0.766 0.064 RESID 45 (T): -4.617 -0.070 ----- -0.278 0.001 0.039 RESID 46 (T): 1.334 0.235 ----- -3.018 0.240 -0.057 RESID 47 (G): 3.942 ----- ----- -0.060 ----- 0.763 RESID 48 (E): -2.681 0.473 ----- -1.547 0.108 0.025 RESID 49 (M): -3.339 -0.073 ----- 1.506 -1.577 0.077 RESID 50 (S): 1.580 0.233 ----- 0.027 -0.178 0.557 RESID 51 (P): ----- 0.085 ----- 0.933 0.403 ----- RESID 52 (L): 0.060 0.096 ----- 0.140 0.416 0.139 RESID 53 (D): 0.923 -0.017 ----- -0.872 -0.598 -0.435 RESID 54 (A): -0.132 0.142 ----- -0.057 -0.100 0.795 RESID 55 (R): -1.260 -0.199 ----- 0.540 0.238 -0.126 RESID 56 (E): -2.501 0.002 ----- -0.279 -0.253 -0.046 RESID 57 (D): -0.427 -0.073 ----- 0.604 1.720 0.326 RESID 58 (L): -2.191 -0.083 ----- -0.201 -0.310 0.332 RESID 59 (I): -1.197 -0.248 ----- 0.193 -0.081 -0.328 RESID 60 (K): -1.124 0.230 ----- -0.355 -0.124 -0.210 RESID 61 (K): 0.501 -0.019 ----- -0.011 1.164 0.083 RESID 62 (A): 1.402 -0.251 ----- 0.329 0.702 0.424 RESID 63 (D): 1.444 0.220 ----- -0.003 -1.891 0.772 RESID 64 (E): 0.921 0.011 ----- 0.047 -0.349 -0.044 RESID 65 (K): 0.267 -0.052 ----- -0.444 0.338 -0.575 RESID 66 (G): -0.129 ----- ----- 0.243 ----- 0.247 RESID 67 (A): -2.472 -0.123 ----- -0.607 1.157 0.363 RESID 68 (D): -7.128 0.453 ----- -1.265 2.981 0.355 RESID 69 (V): 1.666 0.536 ----- -0.242 1.369 -0.061 RESID 70 (V): 1.516 0.273 ----- -0.340 1.991 0.082 RESID 71 (V): -1.987 0.036 ----- 0.228 2.715 0.318 RESID 72 (L): -2.537 0.179 ----- 0.255 1.194 0.352 RESID 73 (T): -0.527 0.085 ----- 0.248 0.368 0.560 RESID 74 (S): -2.645 0.195 ----- -0.419 0.531 0.599 RESID 75 (G): -1.206 ----- ----- 0.425 ----- 0.025 RESID 76 (Q): -5.765 0.216 ----- 0.107 1.651 -0.110 RESID 77 (T): -7.391 0.075 ----- -0.060 0.547 -0.196 RESID 78 (E): 0.190 0.510 ----- -2.337 1.802 -0.161 RESID 79 (N): -1.042 0.126 ----- -1.689 -0.482 0.284 RESID 80 (K): -1.190 -0.099 ----- 0.514 2.329 -0.258 RESID 81 (I): -0.657 -0.257 ----- 0.915 -1.319 0.670 RESID 82 (H): 0.014 0.055 ----- -0.655 -1.182 -0.058 RESID 83 (G): 0.973 ----- ----- -0.156 ----- 0.020 RESID 84 (T): -4.575 0.139 ----- -1.416 1.871 0.895 RESID 85 (A): -7.693 -0.198 ----- 0.951 1.077 -0.118 RESID 86 (D): -3.322 0.280 ----- -1.084 1.157 0.300 RESID 87 (I): -7.196 0.421 ----- -1.998 2.330 -0.213 RESID 88 (Y): -7.723 -0.015 ----- 0.823 0.980 -0.274 RESID 89 (K): 3.903 0.114 ----- 0.066 0.771 0.660 RESID 90 (K): 4.877 -0.712 ----- 1.992 0.146 1.406 RESID 91 (K): -1.888 0.023 ----- -0.505 1.004 0.333 RESID 92 (L): 3.992 0.251 ----- -0.651 1.886 -0.297 RESID 93 (E): 2.271 0.058 ----- -1.059 0.034 0.816 RESID 94 (H): -7.184 -0.069 ----- -2.080 -1.370 -0.404 RESID 95 (H): -2.139 0.543 ----- -1.992 0.561 -0.098 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 72 Average Difference: 1.310 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 78 Average Difference: -0.095 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 5 Average Difference: 0.167 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 73 Average Difference: 0.178 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 68 Average Difference: -0.573 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 72 Average Difference: -0.126 +/- 0.433 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 122.243 -4.414 RESID 23 (E): HA 4.713 4.713 4.528 0.185 RESID 23 (E): C 174.825 174.825 176.017 -1.192 RESID 23 (E): CA 54.363 54.363 54.882 -0.519 RESID 23 (E): CB 32.640 32.640 30.816 1.824 RESID 23 (E): H 7.921 7.921 8.342 -0.421 RESID 24 (I): N 123.913 123.913 126.376 -2.463 RESID 24 (I): HA 4.871 4.871 4.209 0.662 RESID 24 (I): C 176.427 176.427 175.898 0.529 RESID 24 (I): CA 60.288 60.288 60.903 -0.615 RESID 24 (I): CB 38.258 38.258 36.630 1.628 RESID 24 (I): H 8.873 8.873 8.773 0.100 RESID 25 (M): N 127.256 127.256 127.895 -0.639 RESID 25 (M): HA 4.761 4.761 4.853 -0.092 RESID 25 (M): C 175.735 175.735 174.726 1.009 RESID 25 (M): CA 54.339 54.339 54.084 0.255 RESID 25 (M): CB 37.347 37.347 36.944 0.404 RESID 25 (M): H 8.727 8.727 8.864 -0.137 RESID 26 (K): N 123.671 123.671 121.432 2.239 RESID 26 (K): HA 4.315 4.315 4.572 -0.257 RESID 26 (K): C 178.259 178.259 177.469 0.790 RESID 26 (K): CA 56.725 56.725 56.012 0.713 RESID 26 (K): CB 32.963 32.963 33.232 -0.269 RESID 26 (K): H 9.189 9.189 8.683 0.506 RESID 27 (K): N 126.369 126.369 121.720 4.649 RESID 27 (K): HA 3.864 3.864 4.045 -0.181 RESID 27 (K): C 177.241 177.241 178.659 -1.418 RESID 27 (K): CA 60.587 60.587 59.520 1.067 RESID 27 (K): CB 32.359 32.359 32.025 0.334 RESID 27 (K): H 8.871 8.871 8.170 0.701 RESID 28 (T): N 107.099 107.099 114.266 -7.167 RESID 28 (T): HA 4.135 4.135 3.997 0.138 RESID 28 (T): CA 64.757 64.757 67.287 -2.530 RESID 28 (T): CB 68.084 68.084 68.192 -0.108 RESID 28 (T): H 8.110 8.110 8.574 -0.464 RESID 29 (D): N 119.543 119.543 121.120 -1.577 RESID 29 (D): HA 4.586 4.586 4.475 0.111 RESID 29 (D): CA 56.656 56.656 57.057 -0.401 RESID 29 (D): CB 40.727 40.727 40.649 0.078 RESID 29 (D): H 6.779 6.779 7.648 -0.869 RESID 30 (F): N 123.437 123.437 121.790 1.647 RESID 30 (F): HA 3.936 3.936 4.086 -0.150 RESID 30 (F): CA 60.862 60.862 60.276 0.586 RESID 30 (F): CB 39.030 39.030 39.266 -0.236 RESID 30 (F): H 8.633 8.633 8.335 0.298 RESID 31 (D): N 117.040 117.040 119.559 -2.519 RESID 31 (D): HA 4.150 4.150 4.109 0.041 RESID 31 (D): CA 57.075 57.075 57.611 -0.536 RESID 31 (D): CB 39.986 39.986 40.713 -0.727 RESID 31 (D): H 8.650 8.650 8.425 0.225 RESID 32 (K): N 114.800 114.800 117.223 -2.423 RESID 32 (K): HA 4.114 4.114 4.041 0.073 RESID 32 (K): CA 58.387 58.387 58.613 -0.226 RESID 32 (K): CB 33.255 33.255 32.577 0.678 RESID 32 (K): H 6.927 6.927 7.653 -0.726 RESID 33 (V): N 109.380 109.380 111.823 -2.443 RESID 33 (V): HA 4.619 4.619 4.445 0.174 RESID 33 (V): CA 60.060 60.060 60.633 -0.573 RESID 33 (V): CB 32.434 32.434 31.561 0.873 RESID 33 (V): H 7.404 7.404 7.480 -0.076 RESID 34 (A): N 124.530 124.530 125.040 -0.510 RESID 34 (A): HA 3.016 3.016 3.350 -0.334 RESID 34 (A): CA 55.264 55.264 54.760 0.505 RESID 34 (A): CB 19.394 19.394 17.748 1.645 RESID 34 (A): H 6.714 6.714 7.475 -0.761 RESID 35 (S): N 110.547 110.547 112.602 -2.055 RESID 35 (S): HA 4.324 4.324 4.174 0.150 RESID 35 (S): CA 60.456 60.456 61.398 -0.942 RESID 35 (S): CB 62.536 62.536 62.754 -0.218 RESID 35 (S): H 8.121 8.121 8.435 -0.314 RESID 36 (E): N 119.216 119.216 117.780 1.436 RESID 36 (E): HA 4.273 4.273 4.425 -0.152 RESID 36 (E): CA 55.787 55.787 54.624 1.163 RESID 36 (E): CB 29.085 29.085 29.317 -0.232 RESID 36 (E): H 8.305 8.305 7.914 0.391 RESID 37 (Y): N 117.179 117.179 118.837 -1.658 RESID 37 (Y): HA 5.150 5.150 5.542 -0.392 RESID 37 (Y): CA 57.956 57.956 56.693 1.263 RESID 37 (Y): CB 44.240 44.240 43.084 1.157 RESID 37 (Y): H 7.922 7.922 7.874 0.048 RESID 38 (T): N 115.546 115.546 115.535 0.011 RESID 38 (T): HA 4.843 4.843 4.763 0.080 RESID 38 (T): CA 60.454 60.454 60.779 -0.325 RESID 38 (T): CB 71.300 71.300 70.885 0.415 RESID 38 (T): H 9.483 9.483 9.258 0.225 RESID 39 (K): N 130.415 130.415 129.475 0.940 RESID 39 (K): HA 3.883 3.883 3.486 0.397 RESID 39 (K): CA 57.615 57.615 56.036 1.579 RESID 39 (K): CB 32.590 32.590 31.286 1.304 RESID 39 (K): H 9.290 9.290 8.801 0.489 RESID 40 (I): N 122.004 122.004 122.051 -0.047 RESID 40 (I): HA 4.558 4.558 4.388 0.170 RESID 40 (I): CA 61.052 61.052 60.550 0.502 RESID 40 (I): CB 39.357 39.357 38.396 0.961 RESID 40 (I): H 8.819 8.819 8.321 0.498 RESID 41 (G): N 107.582 107.582 107.515 0.067 RESID 41 (G): CA 45.206 45.206 45.001 0.205 RESID 41 (G): H 7.136 7.136 7.255 -0.119 RESID 42 (T): N 115.052 115.052 115.723 -0.671 RESID 42 (T): HA 5.237 5.237 4.979 0.258 RESID 42 (T): CA 60.959 60.959 61.362 -0.403 RESID 42 (T): CB 72.255 72.255 71.019 1.236 RESID 42 (T): H 8.218 8.218 8.258 -0.040 RESID 43 (I): N 118.029 118.029 121.104 -3.075 RESID 43 (I): HA 4.787 4.787 4.744 0.043 RESID 43 (I): CA 59.552 59.552 59.075 0.477 RESID 43 (I): CB 42.701 42.701 41.111 1.590 RESID 43 (I): H 9.129 9.129 8.990 0.139 RESID 44 (S): N 113.484 113.484 115.577 -2.093 RESID 44 (S): HA 5.252 5.252 5.202 0.050 RESID 44 (S): CA 56.792 56.792 56.688 0.104 RESID 44 (S): CB 66.063 66.063 66.545 -0.482 RESID 44 (S): H 8.335 8.335 8.122 0.213 RESID 45 (T): N 113.454 113.454 115.524 -2.070 RESID 45 (T): HA 4.555 4.555 4.754 -0.199 RESID 45 (T): CA 60.871 60.871 61.770 -0.899 RESID 45 (T): CB 70.060 70.060 69.453 0.607 RESID 45 (T): H 8.375 8.375 8.235 0.140 RESID 46 (T): N 117.848 117.848 123.367 -5.519 RESID 46 (T): HA 4.401 4.401 4.136 0.265 RESID 46 (T): CA 62.097 62.097 64.655 -2.558 RESID 46 (T): CB 69.387 69.387 68.710 0.677 RESID 46 (T): H 8.542 8.542 8.506 0.036 RESID 47 (G): N 111.660 111.660 116.656 -4.996 RESID 47 (G): CA 44.883 44.883 44.978 -0.095 RESID 47 (G): H 8.325 8.325 8.457 -0.132 RESID 48 (E): N 120.153 120.153 119.215 0.938 RESID 48 (E): HA 4.396 4.396 4.520 -0.124 RESID 48 (E): CA 55.704 55.704 55.702 0.002 RESID 48 (E): CB 29.594 29.594 30.918 -1.324 RESID 48 (E): H 8.437 8.437 8.324 0.113 RESID 49 (M): N 120.146 120.146 121.717 -1.571 RESID 49 (M): HA 4.696 4.696 4.670 0.026 RESID 49 (M): CA 55.028 55.028 53.639 1.389 RESID 49 (M): CB 36.079 36.079 33.645 2.434 RESID 49 (M): H 8.390 8.390 7.979 0.411 RESID 50 (S): N 118.105 118.105 115.562 2.543 RESID 50 (S): HA 4.780 4.780 4.569 0.211 RESID 50 (S): CA 56.822 56.822 57.153 -0.331 RESID 50 (S): CB 62.631 62.631 63.048 -0.417 RESID 50 (S): H 9.023 9.023 8.355 0.668 RESID 51 (P): HA 4.241 4.241 4.141 0.100 RESID 51 (P): CA 66.078 66.078 65.254 0.824 RESID 51 (P): CB 32.007 32.007 31.680 0.327 RESID 52 (L): N 117.624 117.624 116.754 0.870 RESID 52 (L): HA 4.112 4.112 4.024 0.088 RESID 52 (L): CA 57.948 57.948 57.730 0.218 RESID 52 (L): CB 41.592 41.592 41.208 0.384 RESID 52 (L): H 8.169 8.169 8.024 0.145 RESID 53 (D): N 120.042 120.042 118.945 1.097 RESID 53 (D): HA 4.422 4.422 4.411 0.011 RESID 53 (D): CA 56.748 56.748 57.032 -0.284 RESID 53 (D): CB 39.840 39.840 41.169 -1.329 RESID 53 (D): H 7.515 7.515 7.606 -0.091 RESID 54 (A): N 123.542 123.542 122.803 0.739 RESID 54 (A): HA 4.210 4.210 4.057 0.153 RESID 54 (A): CA 54.800 54.800 54.770 0.030 RESID 54 (A): CB 18.442 18.442 18.491 -0.049 RESID 54 (A): H 8.806 8.806 8.052 0.754 RESID 55 (R): N 117.281 117.281 118.289 -1.008 RESID 55 (R): HA 3.742 3.742 3.910 -0.168 RESID 55 (R): CA 60.301 60.301 59.938 0.363 RESID 55 (R): CB 30.267 30.267 29.893 0.374 RESID 55 (R): H 7.869 7.869 8.065 -0.196 RESID 56 (E): N 116.048 116.048 117.993 -1.945 RESID 56 (E): HA 4.009 4.009 4.061 -0.052 RESID 56 (E): CA 58.840 58.840 58.711 0.129 RESID 56 (E): CB 28.690 28.690 28.883 -0.193 RESID 56 (E): H 7.638 7.638 7.730 -0.092 RESID 57 (D): N 120.238 120.238 121.061 -0.823 RESID 57 (D): HA 4.384 4.384 4.458 -0.074 RESID 57 (D): CA 57.474 57.474 56.887 0.587 RESID 57 (D): CB 42.532 42.532 40.804 1.728 RESID 57 (D): H 8.126 8.126 7.609 0.517 RESID 58 (L): N 117.410 117.410 119.656 -2.246 RESID 58 (L): HA 3.861 3.861 3.919 -0.058 RESID 58 (L): CA 57.596 57.596 57.998 -0.402 RESID 58 (L): CB 41.614 41.614 41.868 -0.254 RESID 58 (L): H 8.172 8.172 7.941 0.231 RESID 59 (I): N 118.841 118.841 119.784 -0.943 RESID 59 (I): HA 3.303 3.303 3.558 -0.255 RESID 59 (I): CA 65.757 65.757 65.729 0.028 RESID 59 (I): CB 37.563 37.563 37.576 -0.013 RESID 59 (I): H 8.028 8.028 8.485 -0.457 RESID 60 (K): N 119.525 119.525 120.448 -0.923 RESID 60 (K): HA 4.094 4.094 3.922 0.172 RESID 60 (K): CA 59.753 59.753 60.045 -0.292 RESID 60 (K): CB 32.135 32.135 32.256 -0.121 RESID 60 (K): H 7.895 7.895 8.054 -0.159 RESID 61 (K): N 119.257 119.257 118.536 0.721 RESID 61 (K): HA 3.987 3.987 4.027 -0.040 RESID 61 (K): CA 59.274 59.274 59.446 -0.172 RESID 61 (K): CB 33.544 33.544 32.353 1.191 RESID 61 (K): H 8.086 8.086 8.002 0.084 RESID 62 (A): N 122.326 122.326 121.381 0.945 RESID 62 (A): HA 3.773 3.773 3.963 -0.190 RESID 62 (A): CA 55.037 55.037 55.203 -0.166 RESID 62 (A): CB 19.102 19.102 18.412 0.690 RESID 62 (A): H 8.489 8.489 8.094 0.395 RESID 63 (D): N 120.381 120.381 118.853 1.528 RESID 63 (D): HA 4.595 4.595 4.338 0.257 RESID 63 (D): CA 57.080 57.080 57.384 -0.304 RESID 63 (D): CB 39.029 39.029 41.124 -2.095 RESID 63 (D): H 8.855 8.855 8.205 0.650 RESID 64 (E): N 121.428 121.428 118.819 2.609 RESID 64 (E): HA 4.077 4.077 4.090 -0.013 RESID 64 (E): CA 58.895 58.895 58.581 0.314 RESID 64 (E): CB 29.124 29.124 29.753 -0.629 RESID 64 (E): H 8.053 8.053 7.878 0.175 RESID 65 (K): N 115.778 115.778 115.255 0.523 RESID 65 (K): HA 4.320 4.320 4.365 -0.045 RESID 65 (K): CA 54.830 54.830 55.405 -0.575 RESID 65 (K): CB 33.019 33.019 32.668 0.351 RESID 65 (K): H 7.186 7.186 7.750 -0.565 RESID 66 (G): N 107.578 107.578 107.390 0.188 RESID 66 (G): CA 45.822 45.822 45.394 0.428 RESID 66 (G): H 7.873 7.873 7.675 0.198 RESID 67 (A): N 119.025 119.025 122.785 -3.760 RESID 67 (A): HA 4.022 4.022 4.194 -0.172 RESID 67 (A): CA 51.699 51.699 52.214 -0.515 RESID 67 (A): CB 21.210 21.210 19.380 1.830 RESID 67 (A): H 7.927 7.927 7.961 -0.034 RESID 68 (D): N 116.686 116.686 123.540 -6.854 RESID 68 (D): HA 5.071 5.071 4.629 0.442 RESID 68 (D): CA 56.601 56.601 57.237 -0.636 RESID 68 (D): CB 45.008 45.008 42.334 2.674 RESID 68 (D): H 8.793 8.793 8.400 0.393 RESID 69 (V): N 118.623 118.623 118.496 0.127 RESID 69 (V): HA 5.130 5.130 4.424 0.706 RESID 69 (V): CA 60.430 60.430 61.141 -0.711 RESID 69 (V): CB 37.603 37.603 35.267 2.336 RESID 69 (V): H 8.076 8.076 8.132 -0.056 RESID 70 (V): N 127.358 127.358 127.575 -0.217 RESID 70 (V): HA 4.560 4.560 4.123 0.437 RESID 70 (V): CA 59.943 59.943 61.849 -1.906 RESID 70 (V): CB 34.433 34.433 31.972 2.461 RESID 70 (V): H 8.724 8.724 8.689 0.035 RESID 71 (V): N 126.739 126.739 128.846 -2.107 RESID 71 (V): HA 4.556 4.556 4.497 0.059 RESID 71 (V): CA 60.852 60.852 60.704 0.148 RESID 71 (V): CB 34.062 34.062 31.379 2.683 RESID 71 (V): H 8.891 8.891 8.672 0.219 RESID 72 (L): N 127.581 127.581 129.460 -1.879 RESID 72 (L): HA 4.448 4.448 4.341 0.107 RESID 72 (L): CA 55.720 55.720 55.258 0.462 RESID 72 (L): CB 41.631 41.631 39.842 1.789 RESID 72 (L): H 8.802 8.802 8.755 0.047 RESID 73 (T): N 114.207 114.207 114.855 -0.648 RESID 73 (T): HA 4.420 4.420 4.223 0.197 RESID 73 (T): CA 61.516 61.516 62.358 -0.842 RESID 73 (T): CB 69.462 69.462 68.965 0.497 RESID 73 (T): H 8.631 8.631 8.225 0.406 RESID 74 (S): N 116.164 116.164 118.851 -2.687 RESID 74 (S): HA 4.542 4.542 4.412 0.130 RESID 74 (S): CA 58.066 58.066 59.044 -0.978 RESID 74 (S): CB 63.962 63.962 63.983 -0.021 RESID 74 (S): H 8.137 8.137 7.573 0.564 RESID 75 (G): N 110.048 110.048 111.423 -1.375 RESID 75 (G): CA 45.284 45.284 45.750 -0.466 RESID 75 (G): H 8.574 8.574 8.823 -0.249 RESID 76 (Q): N 119.520 119.520 115.710 3.810 RESID 76 (Q): HA 4.499 4.499 3.959 0.540 RESID 76 (Q): CA 55.969 55.969 56.532 -0.563 RESID 76 (Q): CB 29.761 29.761 27.211 2.550 RESID 76 (Q): H 8.393 8.393 7.679 0.714 RESID 77 (T): N 113.213 113.213 113.916 -0.703 RESID 77 (T): HA 4.432 4.432 4.051 0.381 RESID 77 (T): CA 61.408 61.408 63.724 -2.316 RESID 77 (T): CB 69.786 69.786 68.911 0.875 RESID 77 (T): H 8.105 8.105 7.989 0.116 RESID 78 (E): N 120.912 120.912 118.480 2.432 RESID 78 (E): HA 4.248 4.248 4.012 0.236 RESID 78 (E): CA 56.990 56.990 56.963 0.027 RESID 78 (E): CB 29.789 29.789 29.094 0.695 RESID 78 (E): H 8.454 8.454 8.269 0.185 RESID 79 (N): N 117.094 117.094 119.038 -1.944 RESID 79 (N): HA 4.605 4.605 4.676 -0.071 RESID 79 (N): CA 53.760 53.760 53.662 0.098 RESID 79 (N): CB 38.731 38.731 39.561 -0.830 RESID 79 (N): H 8.329 8.329 8.255 0.074 RESID 80 (K): N 118.942 118.942 121.155 -2.213 RESID 80 (K): HA 4.307 4.307 4.535 -0.228 RESID 80 (K): CA 56.116 56.116 55.903 0.213 RESID 80 (K): CB 33.378 33.378 33.202 0.176 RESID 80 (K): H 7.910 7.910 8.009 -0.099 RESID 81 (I): N 119.677 119.677 120.159 -0.482 RESID 81 (I): HA 4.306 4.306 4.364 -0.058 RESID 81 (I): CA 60.526 60.526 60.207 0.319 RESID 81 (I): CB 40.050 40.050 40.793 -0.743 RESID 81 (I): H 8.341 8.341 8.120 0.221 RESID 82 (H): N 121.812 121.812 120.038 1.774 RESID 82 (H): HA 4.776 4.776 4.709 0.067 RESID 82 (H): CA 54.684 54.684 56.181 -1.497 RESID 82 (H): CB 28.930 28.930 30.870 -1.940 RESID 82 (H): H 8.472 8.472 8.465 0.007 RESID 83 (G): N 111.641 111.641 109.351 2.290 RESID 83 (G): CA 45.124 45.124 45.001 0.123 RESID 83 (G): H 8.334 8.334 8.460 -0.126 RESID 84 (T): N 112.460 112.460 112.350 0.110 RESID 84 (T): HA 5.037 5.037 5.208 -0.171 RESID 84 (T): CA 60.301 60.301 60.116 0.185 RESID 84 (T): CB 72.048 72.048 70.997 1.051 RESID 84 (T): H 8.125 8.125 7.785 0.340 RESID 85 (A): N 122.513 122.513 124.838 -2.325 RESID 85 (A): HA 4.959 4.959 4.896 0.063 RESID 85 (A): CA 51.270 51.270 51.254 0.016 RESID 85 (A): CB 23.843 23.843 22.582 1.261 RESID 85 (A): H 8.841 8.841 8.793 0.048 RESID 86 (D): N 121.651 121.651 125.512 -3.861 RESID 86 (D): HA 5.198 5.198 4.944 0.254 RESID 86 (D): CA 53.477 53.477 55.292 -1.815 RESID 86 (D): CB 43.329 43.329 42.180 1.149 RESID 86 (D): H 8.506 8.506 8.309 0.197 RESID 87 (I): N 111.376 111.376 118.683 -7.307 RESID 87 (I): HA 5.379 5.379 5.056 0.323 RESID 87 (I): CA 58.189 58.189 59.947 -1.758 RESID 87 (I): CB 41.389 41.389 39.196 2.193 RESID 87 (I): H 7.966 7.966 8.172 -0.206 RESID 88 (Y): N 118.138 118.138 125.901 -7.763 RESID 88 (Y): HA 5.443 5.443 5.451 -0.008 RESID 88 (Y): CA 57.017 57.017 56.174 0.843 RESID 88 (Y): CB 44.174 44.174 43.044 1.130 RESID 88 (Y): H 8.754 8.754 8.948 -0.194 RESID 89 (K): N 123.705 123.705 120.515 3.190 RESID 89 (K): HA 5.177 5.177 5.070 0.107 RESID 89 (K): CA 54.466 54.466 54.543 -0.077 RESID 89 (K): CB 37.138 37.138 35.872 1.266 RESID 89 (K): H 9.595 9.595 8.888 0.707 RESID 90 (K): N 129.328 129.328 124.571 4.757 RESID 90 (K): HA 3.820 3.820 4.133 -0.313 RESID 90 (K): CA 57.666 57.666 55.092 2.574 RESID 90 (K): CB 32.827 32.827 32.279 0.548 RESID 90 (K): H 10.195 10.195 8.614 1.581 RESID 91 (K): N 126.034 126.034 126.851 -0.817 RESID 91 (K): HA 4.110 4.110 3.952 0.158 RESID 91 (K): CA 57.325 57.325 57.038 0.287 RESID 91 (K): CB 33.325 33.325 31.462 1.863 RESID 91 (K): H 8.459 8.459 8.013 0.446 RESID 92 (L): N 123.360 123.360 125.014 -1.654 RESID 92 (L): HA 4.285 4.285 4.175 0.110 RESID 92 (L): CA 54.817 54.817 55.753 -0.936 RESID 92 (L): CB 42.315 42.315 42.221 0.094 RESID 92 (L): H 8.266 8.266 8.319 -0.053 RESID 93 (E): N 121.993 121.993 124.222 -2.229 RESID 93 (E): HA 4.224 4.224 4.299 -0.075 RESID 93 (E): CA 55.832 55.832 55.367 0.465 RESID 93 (E): CB 30.425 30.425 32.343 -1.918 RESID 93 (E): H 8.311 8.311 8.287 0.024 RESID 94 (H): N 119.802 119.802 124.673 -4.871 RESID 94 (H): HA 4.636 4.636 4.705 -0.069 RESID 94 (H): CA 55.059 55.059 56.511 -1.452 RESID 94 (H): CB 29.131 29.131 28.221 0.910 RESID 94 (H): H 8.567 8.567 8.630 -0.063 RESID 95 (H): N 119.430 119.430 121.251 -1.821 RESID 95 (H): HA 4.637 4.637 4.515 0.122 RESID 95 (H): CA 55.174 55.174 57.470 -2.296 RESID 95 (H): CB 29.082 29.082 30.930 -1.848 RESID 95 (H): H 8.600 8.600 8.195 0.405 N HA C CA CB H RESID 24 (I): -2.463 0.662 0.529 -0.615 1.628 0.100 RESID 25 (M): -0.639 -0.092 1.009 0.255 0.404 -0.137 RESID 26 (K): 2.239 -0.257 0.790 0.713 -0.269 0.506 RESID 27 (K): 4.649 -0.181 -1.418 1.067 0.334 0.701 RESID 28 (T): -7.167 0.138 ----- -2.530 -0.108 -0.464 RESID 29 (D): -1.577 0.111 ----- -0.401 0.078 -0.869 RESID 30 (F): 1.647 -0.150 ----- 0.586 -0.236 0.298 RESID 31 (D): -2.519 0.041 ----- -0.536 -0.727 0.225 RESID 32 (K): -2.423 0.073 ----- -0.226 0.678 -0.726 RESID 33 (V): -2.443 0.174 ----- -0.573 0.873 -0.076 RESID 34 (A): -0.510 -0.334 ----- 0.505 1.645 -0.761 RESID 35 (S): -2.055 0.150 ----- -0.942 -0.218 -0.314 RESID 36 (E): 1.436 -0.152 ----- 1.163 -0.232 0.391 RESID 37 (Y): -1.658 -0.392 ----- 1.263 1.157 0.048 RESID 38 (T): 0.011 0.080 ----- -0.325 0.415 0.225 RESID 39 (K): 0.940 0.397 ----- 1.579 1.304 0.489 RESID 40 (I): -0.047 0.170 ----- 0.502 0.961 0.498 RESID 41 (G): 0.067 ----- ----- 0.205 ----- -0.119 RESID 42 (T): -0.671 0.258 ----- -0.403 1.236 -0.040 RESID 43 (I): -3.075 0.043 ----- 0.477 1.590 0.139 RESID 44 (S): -2.093 0.050 ----- 0.104 -0.482 0.213 RESID 45 (T): -2.070 -0.199 ----- -0.899 0.607 0.140 RESID 46 (T): -5.519 0.265 ----- -2.558 0.677 0.036 RESID 47 (G): -4.996 ----- ----- -0.095 ----- -0.132 RESID 48 (E): 0.938 -0.124 ----- 0.002 -1.324 0.113 RESID 49 (M): -1.571 0.026 ----- 1.389 2.434 0.411 RESID 50 (S): 2.543 0.211 ----- -0.331 -0.417 0.668 RESID 51 (P): ----- 0.100 ----- 0.824 0.327 ----- RESID 52 (L): 0.870 0.088 ----- 0.218 0.384 0.145 RESID 53 (D): 1.097 0.011 ----- -0.284 -1.329 -0.091 RESID 54 (A): 0.739 0.153 ----- 0.030 -0.049 0.754 RESID 55 (R): -1.008 -0.168 ----- 0.363 0.374 -0.196 RESID 56 (E): -1.945 -0.052 ----- 0.129 -0.193 -0.092 RESID 57 (D): -0.823 -0.074 ----- 0.587 1.728 0.517 RESID 58 (L): -2.246 -0.058 ----- -0.402 -0.254 0.231 RESID 59 (I): -0.943 -0.255 ----- 0.028 -0.013 -0.457 RESID 60 (K): -0.923 0.172 ----- -0.292 -0.121 -0.159 RESID 61 (K): 0.721 -0.040 ----- -0.172 1.191 0.084 RESID 62 (A): 0.945 -0.190 ----- -0.166 0.690 0.395 RESID 63 (D): 1.528 0.257 ----- -0.304 -2.095 0.650 RESID 64 (E): 2.609 -0.013 ----- 0.314 -0.629 0.175 RESID 65 (K): 0.523 -0.045 ----- -0.575 0.351 -0.565 RESID 66 (G): 0.188 ----- ----- 0.428 ----- 0.198 RESID 67 (A): -3.760 -0.172 ----- -0.515 1.830 -0.034 RESID 68 (D): -6.854 0.442 ----- -0.636 2.674 0.393 RESID 69 (V): 0.127 0.706 ----- -0.711 2.336 -0.056 RESID 70 (V): -0.217 0.437 ----- -1.906 2.461 0.035 RESID 71 (V): -2.107 0.059 ----- 0.148 2.683 0.219 RESID 72 (L): -1.879 0.107 ----- 0.462 1.789 0.047 RESID 73 (T): -0.648 0.197 ----- -0.842 0.497 0.406 RESID 74 (S): -2.687 0.130 ----- -0.978 -0.021 0.564 RESID 75 (G): -1.375 ----- ----- -0.466 ----- -0.249 RESID 76 (Q): 3.810 0.540 ----- -0.563 2.550 0.714 RESID 77 (T): -0.703 0.381 ----- -2.316 0.875 0.116 RESID 78 (E): 2.432 0.236 ----- 0.027 0.695 0.185 RESID 79 (N): -1.944 -0.071 ----- 0.098 -0.830 0.074 RESID 80 (K): -2.213 -0.228 ----- 0.213 0.176 -0.099 RESID 81 (I): -0.482 -0.058 ----- 0.319 -0.743 0.221 RESID 82 (H): 1.774 0.067 ----- -1.497 -1.940 0.007 RESID 83 (G): 2.290 ----- ----- 0.123 ----- -0.126 RESID 84 (T): 0.110 -0.171 ----- 0.185 1.051 0.340 RESID 85 (A): -2.325 0.063 ----- 0.016 1.261 0.048 RESID 86 (D): -3.861 0.254 ----- -1.815 1.149 0.197 RESID 87 (I): -7.307 0.323 ----- -1.758 2.193 -0.206 RESID 88 (Y): -7.763 -0.008 ----- 0.843 1.130 -0.194 RESID 89 (K): 3.190 0.107 ----- -0.077 1.266 0.707 RESID 90 (K): 4.757 -0.313 ----- 2.574 0.548 1.581 RESID 91 (K): -0.817 0.158 ----- 0.287 1.863 0.446 RESID 92 (L): -1.654 0.110 ----- -0.936 0.094 -0.053 RESID 93 (E): -2.229 -0.075 ----- 0.465 -1.918 0.024 RESID 94 (H): -4.871 -0.069 ----- -1.452 0.910 -0.063 RESID 95 (H): -1.821 0.122 ----- -2.296 -1.848 0.405 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 72 Average Difference: 0.988 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 78 Average Difference: -0.086 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 5 Average Difference: 0.056 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 73 Average Difference: 0.184 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 68 Average Difference: -0.543 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 72 Average Difference: -0.116 +/- 0.392 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 122.647 -4.818 RESID 23 (E): HA 4.713 4.713 4.712 0.001 RESID 23 (E): C 174.825 174.825 175.436 -0.611 RESID 23 (E): CA 54.363 54.363 54.345 0.018 RESID 23 (E): CB 32.640 32.640 31.900 0.740 RESID 23 (E): H 7.921 7.921 8.399 -0.478 RESID 24 (I): N 123.913 123.913 123.241 0.672 RESID 24 (I): HA 4.871 4.871 4.427 0.444 RESID 24 (I): C 176.427 176.427 175.756 0.671 RESID 24 (I): CA 60.288 60.288 60.009 0.279 RESID 24 (I): CB 38.258 38.258 37.322 0.937 RESID 24 (I): H 8.873 8.873 8.598 0.275 RESID 25 (M): N 127.256 127.256 126.317 0.939 RESID 25 (M): HA 4.761 4.761 4.718 0.043 RESID 25 (M): C 175.735 175.735 174.755 0.980 RESID 25 (M): CA 54.339 54.339 53.979 0.360 RESID 25 (M): CB 37.347 37.347 36.733 0.615 RESID 25 (M): H 8.727 8.727 8.785 -0.058 RESID 26 (K): N 123.671 123.671 121.288 2.383 RESID 26 (K): HA 4.315 4.315 4.340 -0.025 RESID 26 (K): C 178.259 178.259 177.514 0.745 RESID 26 (K): CA 56.725 56.725 56.259 0.466 RESID 26 (K): CB 32.963 32.963 33.541 -0.578 RESID 26 (K): H 9.189 9.189 8.572 0.617 RESID 27 (K): N 126.369 126.369 124.463 1.906 RESID 27 (K): HA 3.864 3.864 3.948 -0.084 RESID 27 (K): C 177.241 177.241 178.429 -1.188 RESID 27 (K): CA 60.587 60.587 60.056 0.531 RESID 27 (K): CB 32.359 32.359 32.073 0.286 RESID 27 (K): H 8.871 8.871 8.795 0.076 RESID 28 (T): N 107.099 107.099 111.370 -4.271 RESID 28 (T): HA 4.135 4.135 4.140 -0.005 RESID 28 (T): CA 64.757 64.757 65.695 -0.938 RESID 28 (T): CB 68.084 68.084 68.284 -0.200 RESID 28 (T): H 8.110 8.110 8.393 -0.283 RESID 29 (D): N 119.543 119.543 121.111 -1.568 RESID 29 (D): HA 4.586 4.586 4.429 0.157 RESID 29 (D): CA 56.656 56.656 57.319 -0.663 RESID 29 (D): CB 40.727 40.727 40.753 -0.026 RESID 29 (D): H 6.779 6.779 7.647 -0.868 RESID 30 (F): N 123.437 123.437 120.600 2.837 RESID 30 (F): HA 3.936 3.936 4.126 -0.190 RESID 30 (F): CA 60.862 60.862 60.214 0.648 RESID 30 (F): CB 39.030 39.030 39.530 -0.500 RESID 30 (F): H 8.633 8.633 8.215 0.418 RESID 31 (D): N 117.040 117.040 119.717 -2.677 RESID 31 (D): HA 4.150 4.150 4.140 0.010 RESID 31 (D): CA 57.075 57.075 57.789 -0.714 RESID 31 (D): CB 39.986 39.986 40.546 -0.560 RESID 31 (D): H 8.650 8.650 8.285 0.365 RESID 32 (K): N 114.800 114.800 116.905 -2.105 RESID 32 (K): HA 4.114 4.114 4.018 0.096 RESID 32 (K): CA 58.387 58.387 58.787 -0.400 RESID 32 (K): CB 33.255 33.255 32.429 0.826 RESID 32 (K): H 6.927 6.927 8.058 -1.131 RESID 33 (V): N 109.380 109.380 111.798 -2.418 RESID 33 (V): HA 4.619 4.619 4.370 0.249 RESID 33 (V): CA 60.060 60.060 60.254 -0.194 RESID 33 (V): CB 32.434 32.434 31.532 0.901 RESID 33 (V): H 7.404 7.404 7.353 0.051 RESID 34 (A): N 124.530 124.530 125.906 -1.376 RESID 34 (A): HA 3.016 3.016 3.084 -0.068 RESID 34 (A): CA 55.264 55.264 55.092 0.172 RESID 34 (A): CB 19.394 19.394 17.973 1.421 RESID 34 (A): H 6.714 6.714 7.385 -0.671 RESID 35 (S): N 110.547 110.547 112.936 -2.389 RESID 35 (S): HA 4.324 4.324 4.161 0.163 RESID 35 (S): CA 60.456 60.456 61.788 -1.332 RESID 35 (S): CB 62.536 62.536 62.799 -0.263 RESID 35 (S): H 8.121 8.121 8.418 -0.297 RESID 36 (E): N 119.216 119.216 119.900 -0.684 RESID 36 (E): HA 4.273 4.273 4.198 0.075 RESID 36 (E): CA 55.787 55.787 56.497 -0.710 RESID 36 (E): CB 29.085 29.085 29.626 -0.541 RESID 36 (E): H 8.305 8.305 7.803 0.502 RESID 37 (Y): N 117.179 117.179 118.260 -1.081 RESID 37 (Y): HA 5.150 5.150 4.996 0.154 RESID 37 (Y): CA 57.956 57.956 57.286 0.670 RESID 37 (Y): CB 44.240 44.240 42.712 1.528 RESID 37 (Y): H 7.922 7.922 7.842 0.080 RESID 38 (T): N 115.546 115.546 117.013 -1.467 RESID 38 (T): HA 4.843 4.843 4.822 0.021 RESID 38 (T): CA 60.454 60.454 61.375 -0.921 RESID 38 (T): CB 71.300 71.300 70.787 0.513 RESID 38 (T): H 9.483 9.483 8.852 0.631 RESID 39 (K): N 130.415 130.415 129.903 0.512 RESID 39 (K): HA 3.883 3.883 3.719 0.164 RESID 39 (K): CA 57.615 57.615 56.780 0.835 RESID 39 (K): CB 32.590 32.590 32.131 0.459 RESID 39 (K): H 9.290 9.290 8.773 0.517 RESID 40 (I): N 122.004 122.004 121.465 0.539 RESID 40 (I): HA 4.558 4.558 4.460 0.098 RESID 40 (I): CA 61.052 61.052 60.043 1.009 RESID 40 (I): CB 39.357 39.357 38.382 0.975 RESID 40 (I): H 8.819 8.819 8.333 0.486 RESID 41 (G): N 107.582 107.582 107.779 -0.197 RESID 41 (G): CA 45.206 45.206 45.019 0.187 RESID 41 (G): H 7.136 7.136 7.258 -0.122 RESID 42 (T): N 115.052 115.052 115.442 -0.390 RESID 42 (T): HA 5.237 5.237 4.953 0.284 RESID 42 (T): CA 60.959 60.959 61.356 -0.397 RESID 42 (T): CB 72.255 72.255 70.459 1.796 RESID 42 (T): H 8.218 8.218 8.198 0.020 RESID 43 (I): N 118.029 118.029 120.938 -2.909 RESID 43 (I): HA 4.787 4.787 4.697 0.090 RESID 43 (I): CA 59.552 59.552 58.889 0.663 RESID 43 (I): CB 42.701 42.701 40.653 2.048 RESID 43 (I): H 9.129 9.129 8.851 0.278 RESID 44 (S): N 113.484 113.484 116.192 -2.708 RESID 44 (S): HA 5.252 5.252 5.039 0.213 RESID 44 (S): CA 56.792 56.792 56.556 0.236 RESID 44 (S): CB 66.063 66.063 65.234 0.829 RESID 44 (S): H 8.335 8.335 8.254 0.081 RESID 45 (T): N 113.454 113.454 116.833 -3.379 RESID 45 (T): HA 4.555 4.555 4.614 -0.059 RESID 45 (T): CA 60.871 60.871 61.823 -0.952 RESID 45 (T): CB 70.060 70.060 69.743 0.317 RESID 45 (T): H 8.375 8.375 8.573 -0.198 RESID 46 (T): N 117.848 117.848 120.734 -2.886 RESID 46 (T): HA 4.401 4.401 4.188 0.213 RESID 46 (T): CA 62.097 62.097 63.520 -1.423 RESID 46 (T): CB 69.387 69.387 67.650 1.737 RESID 46 (T): H 8.542 8.542 8.595 -0.053 RESID 47 (G): N 111.660 111.660 115.542 -3.882 RESID 47 (G): CA 44.883 44.883 44.253 0.630 RESID 47 (G): H 8.325 8.325 7.684 0.641 RESID 48 (E): N 120.153 120.153 120.219 -0.066 RESID 48 (E): HA 4.396 4.396 4.413 -0.017 RESID 48 (E): CA 55.704 55.704 56.205 -0.501 RESID 48 (E): CB 29.594 29.594 30.336 -0.742 RESID 48 (E): H 8.437 8.437 8.278 0.159 RESID 49 (M): N 120.146 120.146 121.576 -1.430 RESID 49 (M): HA 4.696 4.696 4.802 -0.106 RESID 49 (M): CA 55.028 55.028 53.854 1.174 RESID 49 (M): CB 36.079 36.079 35.965 0.113 RESID 49 (M): H 8.390 8.390 7.996 0.394 RESID 50 (S): N 118.105 118.105 116.623 1.482 RESID 50 (S): HA 4.780 4.780 4.567 0.213 RESID 50 (S): CA 56.822 56.822 57.707 -0.885 RESID 50 (S): CB 62.631 62.631 63.235 -0.604 RESID 50 (S): H 9.023 9.023 8.749 0.274 RESID 51 (P): HA 4.241 4.241 4.247 -0.006 RESID 51 (P): CA 66.078 66.078 65.467 0.611 RESID 51 (P): CB 32.007 32.007 31.853 0.154 RESID 52 (L): N 117.624 117.624 117.146 0.478 RESID 52 (L): HA 4.112 4.112 4.139 -0.027 RESID 52 (L): CA 57.948 57.948 57.724 0.224 RESID 52 (L): CB 41.592 41.592 40.575 1.017 RESID 52 (L): H 8.169 8.169 8.035 0.134 RESID 53 (D): N 120.042 120.042 119.635 0.407 RESID 53 (D): HA 4.422 4.422 4.408 0.014 RESID 53 (D): CA 56.748 56.748 57.072 -0.324 RESID 53 (D): CB 39.840 39.840 40.922 -1.081 RESID 53 (D): H 7.515 7.515 7.694 -0.179 RESID 54 (A): N 123.542 123.542 123.084 0.458 RESID 54 (A): HA 4.210 4.210 4.052 0.158 RESID 54 (A): CA 54.800 54.800 54.857 -0.057 RESID 54 (A): CB 18.442 18.442 18.485 -0.043 RESID 54 (A): H 8.806 8.806 8.087 0.719 RESID 55 (R): N 117.281 117.281 118.635 -1.354 RESID 55 (R): HA 3.742 3.742 3.900 -0.158 RESID 55 (R): CA 60.301 60.301 59.855 0.446 RESID 55 (R): CB 30.267 30.267 29.992 0.275 RESID 55 (R): H 7.869 7.869 7.913 -0.044 RESID 56 (E): N 116.048 116.048 118.218 -2.170 RESID 56 (E): HA 4.009 4.009 4.022 -0.013 RESID 56 (E): CA 58.840 58.840 58.750 0.090 RESID 56 (E): CB 28.690 28.690 28.904 -0.214 RESID 56 (E): H 7.638 7.638 7.707 -0.069 RESID 57 (D): N 120.238 120.238 120.729 -0.491 RESID 57 (D): HA 4.384 4.384 4.368 0.016 RESID 57 (D): CA 57.474 57.474 57.348 0.126 RESID 57 (D): CB 42.532 42.532 40.666 1.866 RESID 57 (D): H 8.126 8.126 7.755 0.371 RESID 58 (L): N 117.410 117.410 119.290 -1.880 RESID 58 (L): HA 3.861 3.861 3.994 -0.133 RESID 58 (L): CA 57.596 57.596 57.695 -0.099 RESID 58 (L): CB 41.614 41.614 41.949 -0.335 RESID 58 (L): H 8.172 8.172 7.879 0.293 RESID 59 (I): N 118.841 118.841 120.295 -1.454 RESID 59 (I): HA 3.303 3.303 3.525 -0.222 RESID 59 (I): CA 65.757 65.757 65.704 0.053 RESID 59 (I): CB 37.563 37.563 37.507 0.056 RESID 59 (I): H 8.028 8.028 8.181 -0.152 RESID 60 (K): N 119.525 119.525 120.367 -0.842 RESID 60 (K): HA 4.094 4.094 3.888 0.206 RESID 60 (K): CA 59.753 59.753 59.998 -0.245 RESID 60 (K): CB 32.135 32.135 32.341 -0.206 RESID 60 (K): H 7.895 7.895 8.057 -0.162 RESID 61 (K): N 119.257 119.257 118.446 0.811 RESID 61 (K): HA 3.987 3.987 4.008 -0.021 RESID 61 (K): CA 59.274 59.274 59.554 -0.280 RESID 61 (K): CB 33.544 33.544 32.375 1.169 RESID 61 (K): H 8.086 8.086 7.995 0.091 RESID 62 (A): N 122.326 122.326 120.863 1.463 RESID 62 (A): HA 3.773 3.773 3.975 -0.202 RESID 62 (A): CA 55.037 55.037 55.020 0.016 RESID 62 (A): CB 19.102 19.102 18.307 0.795 RESID 62 (A): H 8.489 8.489 8.039 0.450 RESID 63 (D): N 120.381 120.381 119.641 0.740 RESID 63 (D): HA 4.595 4.595 4.420 0.175 RESID 63 (D): CA 57.080 57.080 56.917 0.163 RESID 63 (D): CB 39.029 39.029 40.935 -1.907 RESID 63 (D): H 8.855 8.855 8.129 0.726 RESID 64 (E): N 121.428 121.428 120.323 1.105 RESID 64 (E): HA 4.077 4.077 4.091 -0.014 RESID 64 (E): CA 58.895 58.895 58.725 0.170 RESID 64 (E): CB 29.124 29.124 29.565 -0.441 RESID 64 (E): H 8.053 8.053 7.988 0.065 RESID 65 (K): N 115.778 115.778 115.223 0.555 RESID 65 (K): HA 4.320 4.320 4.360 -0.040 RESID 65 (K): CA 54.830 54.830 55.612 -0.782 RESID 65 (K): CB 33.019 33.019 32.541 0.478 RESID 65 (K): H 7.186 7.186 7.748 -0.562 RESID 66 (G): N 107.578 107.578 108.409 -0.831 RESID 66 (G): CA 45.822 45.822 45.591 0.231 RESID 66 (G): H 7.873 7.873 7.630 0.243 RESID 67 (A): N 119.025 119.025 121.484 -2.459 RESID 67 (A): HA 4.022 4.022 4.457 -0.435 RESID 67 (A): CA 51.699 51.699 51.096 0.603 RESID 67 (A): CB 21.210 21.210 21.002 0.208 RESID 67 (A): H 7.927 7.927 8.063 -0.136 RESID 68 (D): N 116.686 116.686 121.653 -4.967 RESID 68 (D): HA 5.071 5.071 4.724 0.347 RESID 68 (D): CA 56.601 56.601 57.138 -0.537 RESID 68 (D): CB 45.008 45.008 42.857 2.151 RESID 68 (D): H 8.793 8.793 8.424 0.369 RESID 69 (V): N 118.623 118.623 118.725 -0.102 RESID 69 (V): HA 5.130 5.130 4.518 0.612 RESID 69 (V): CA 60.430 60.430 61.212 -0.782 RESID 69 (V): CB 37.603 37.603 34.961 2.642 RESID 69 (V): H 8.076 8.076 8.076 -0.000 RESID 70 (V): N 127.358 127.358 126.882 0.476 RESID 70 (V): HA 4.560 4.560 4.233 0.327 RESID 70 (V): CA 59.943 59.943 61.480 -1.537 RESID 70 (V): CB 34.433 34.433 32.220 2.213 RESID 70 (V): H 8.724 8.724 8.946 -0.222 RESID 71 (V): N 126.739 126.739 128.209 -1.470 RESID 71 (V): HA 4.556 4.556 4.477 0.079 RESID 71 (V): CA 60.852 60.852 60.098 0.754 RESID 71 (V): CB 34.062 34.062 31.221 2.841 RESID 71 (V): H 8.891 8.891 8.848 0.043 RESID 72 (L): N 127.581 127.581 130.066 -2.485 RESID 72 (L): HA 4.448 4.448 4.162 0.286 RESID 72 (L): CA 55.720 55.720 55.941 -0.221 RESID 72 (L): CB 41.631 41.631 39.699 1.932 RESID 72 (L): H 8.802 8.802 8.476 0.326 RESID 73 (T): N 114.207 114.207 120.791 -6.584 RESID 73 (T): HA 4.420 4.420 4.228 0.192 RESID 73 (T): CA 61.516 61.516 65.206 -3.690 RESID 73 (T): CB 69.462 69.462 69.162 0.300 RESID 73 (T): H 8.631 8.631 8.326 0.305 RESID 74 (S): N 116.164 116.164 115.429 0.735 RESID 74 (S): HA 4.542 4.542 4.382 0.160 RESID 74 (S): CA 58.066 58.066 59.571 -1.505 RESID 74 (S): CB 63.962 63.962 63.690 0.272 RESID 74 (S): H 8.137 8.137 7.907 0.230 RESID 75 (G): N 110.048 110.048 111.009 -0.961 RESID 75 (G): CA 45.284 45.284 45.051 0.233 RESID 75 (G): H 8.574 8.574 8.209 0.365 RESID 76 (Q): N 119.520 119.520 119.400 0.120 RESID 76 (Q): HA 4.499 4.499 4.404 0.095 RESID 76 (Q): CA 55.969 55.969 54.886 1.083 RESID 76 (Q): CB 29.761 29.761 31.352 -1.591 RESID 76 (Q): H 8.393 8.393 8.195 0.198 RESID 77 (T): N 113.213 113.213 112.812 0.401 RESID 77 (T): HA 4.432 4.432 4.117 0.315 RESID 77 (T): CA 61.408 61.408 63.102 -1.694 RESID 77 (T): CB 69.786 69.786 69.228 0.558 RESID 77 (T): H 8.105 8.105 8.438 -0.333 RESID 78 (E): N 120.912 120.912 124.545 -3.633 RESID 78 (E): HA 4.248 4.248 4.092 0.156 RESID 78 (E): CA 56.990 56.990 57.251 -0.261 RESID 78 (E): CB 29.789 29.789 29.058 0.731 RESID 78 (E): H 8.454 8.454 8.733 -0.279 RESID 79 (N): N 117.094 117.094 121.363 -4.269 RESID 79 (N): HA 4.605 4.605 4.717 -0.112 RESID 79 (N): CA 53.760 53.760 52.507 1.253 RESID 79 (N): CB 38.731 38.731 38.760 -0.029 RESID 79 (N): H 8.329 8.329 8.111 0.218 RESID 80 (K): N 118.942 118.942 119.570 -0.628 RESID 80 (K): HA 4.307 4.307 4.001 0.306 RESID 80 (K): CA 56.116 56.116 56.999 -0.883 RESID 80 (K): CB 33.378 33.378 31.408 1.970 RESID 80 (K): H 7.910 7.910 8.058 -0.148 RESID 81 (I): N 119.677 119.677 115.120 4.557 RESID 81 (I): HA 4.306 4.306 4.461 -0.155 RESID 81 (I): CA 60.526 60.526 59.904 0.622 RESID 81 (I): CB 40.050 40.050 39.188 0.862 RESID 81 (I): H 8.341 8.341 7.753 0.588 RESID 82 (H): N 121.812 121.812 123.375 -1.563 RESID 82 (H): HA 4.776 4.776 4.540 0.236 RESID 82 (H): CA 54.684 54.684 57.165 -2.481 RESID 82 (H): CB 28.930 28.930 31.681 -2.752 RESID 82 (H): H 8.472 8.472 8.628 -0.156 RESID 83 (G): N 111.641 111.641 106.660 4.981 RESID 83 (G): CA 45.124 45.124 44.811 0.313 RESID 83 (G): H 8.334 8.334 7.761 0.573 RESID 84 (T): N 112.460 112.460 117.906 -5.446 RESID 84 (T): HA 5.037 5.037 4.826 0.211 RESID 84 (T): CA 60.301 60.301 62.042 -1.741 RESID 84 (T): CB 72.048 72.048 70.409 1.639 RESID 84 (T): H 8.125 8.125 8.002 0.123 RESID 85 (A): N 122.513 122.513 128.087 -5.574 RESID 85 (A): HA 4.959 4.959 5.070 -0.111 RESID 85 (A): CA 51.270 51.270 50.708 0.562 RESID 85 (A): CB 23.843 23.843 22.722 1.121 RESID 85 (A): H 8.841 8.841 9.005 -0.164 RESID 86 (D): N 121.651 121.651 124.372 -2.721 RESID 86 (D): HA 5.198 5.198 4.854 0.344 RESID 86 (D): CA 53.477 53.477 54.651 -1.174 RESID 86 (D): CB 43.329 43.329 42.038 1.292 RESID 86 (D): H 8.506 8.506 8.331 0.175 RESID 87 (I): N 111.376 111.376 117.841 -6.465 RESID 87 (I): HA 5.379 5.379 4.929 0.450 RESID 87 (I): CA 58.189 58.189 59.945 -1.756 RESID 87 (I): CB 41.389 41.389 39.180 2.209 RESID 87 (I): H 7.966 7.966 8.258 -0.292 RESID 88 (Y): N 118.138 118.138 126.153 -8.015 RESID 88 (Y): HA 5.443 5.443 5.020 0.423 RESID 88 (Y): CA 57.017 57.017 56.779 0.238 RESID 88 (Y): CB 44.174 44.174 42.382 1.792 RESID 88 (Y): H 8.754 8.754 8.951 -0.197 RESID 89 (K): N 123.705 123.705 123.451 0.254 RESID 89 (K): HA 5.177 5.177 5.153 0.024 RESID 89 (K): CA 54.466 54.466 53.709 0.756 RESID 89 (K): CB 37.138 37.138 35.259 1.879 RESID 89 (K): H 9.595 9.595 8.854 0.741 RESID 90 (K): N 129.328 129.328 128.190 1.138 RESID 90 (K): HA 3.820 3.820 4.180 -0.360 RESID 90 (K): CA 57.666 57.666 56.735 0.931 RESID 90 (K): CB 32.827 32.827 32.984 -0.158 RESID 90 (K): H 10.195 10.195 8.764 1.431 RESID 91 (K): N 126.034 126.034 125.829 0.205 RESID 91 (K): HA 4.110 4.110 4.135 -0.025 RESID 91 (K): CA 57.325 57.325 56.735 0.590 RESID 91 (K): CB 33.325 33.325 32.959 0.366 RESID 91 (K): H 8.459 8.459 8.195 0.264 RESID 92 (L): N 123.360 123.360 124.312 -0.952 RESID 92 (L): HA 4.285 4.285 4.398 -0.113 RESID 92 (L): CA 54.817 54.817 54.114 0.703 RESID 92 (L): CB 42.315 42.315 41.397 0.918 RESID 92 (L): H 8.266 8.266 8.385 -0.119 RESID 93 (E): N 121.993 121.993 121.431 0.562 RESID 93 (E): HA 4.224 4.224 3.914 0.310 RESID 93 (E): CA 55.832 55.832 56.786 -0.954 RESID 93 (E): CB 30.425 30.425 29.346 1.079 RESID 93 (E): H 8.311 8.311 8.674 -0.363 RESID 94 (H): N 119.802 119.802 124.291 -4.489 RESID 94 (H): HA 4.636 4.636 4.545 0.091 RESID 94 (H): CA 55.059 55.059 56.123 -1.064 RESID 94 (H): CB 29.131 29.131 29.695 -0.564 RESID 94 (H): H 8.567 8.567 8.352 0.215 RESID 95 (H): N 119.430 119.430 124.367 -4.937 RESID 95 (H): HA 4.637 4.637 4.400 0.237 RESID 95 (H): CA 55.174 55.174 56.078 -0.904 RESID 95 (H): CB 29.082 29.082 30.837 -1.755 RESID 95 (H): H 8.600 8.600 8.494 0.106 N HA C CA CB H RESID 24 (I): 0.672 0.444 0.671 0.279 0.937 0.275 RESID 25 (M): 0.939 0.043 0.980 0.360 0.615 -0.058 RESID 26 (K): 2.383 -0.025 0.745 0.466 -0.578 0.617 RESID 27 (K): 1.906 -0.084 -1.188 0.531 0.286 0.076 RESID 28 (T): -4.271 -0.005 ----- -0.938 -0.200 -0.283 RESID 29 (D): -1.568 0.157 ----- -0.663 -0.026 -0.868 RESID 30 (F): 2.837 -0.190 ----- 0.648 -0.500 0.418 RESID 31 (D): -2.677 0.010 ----- -0.714 -0.560 0.365 RESID 32 (K): -2.105 0.096 ----- -0.400 0.826 -1.131 RESID 33 (V): -2.418 0.249 ----- -0.194 0.901 0.051 RESID 34 (A): -1.376 -0.068 ----- 0.172 1.421 -0.671 RESID 35 (S): -2.389 0.163 ----- -1.332 -0.263 -0.297 RESID 36 (E): -0.684 0.075 ----- -0.710 -0.541 0.502 RESID 37 (Y): -1.081 0.154 ----- 0.670 1.528 0.080 RESID 38 (T): -1.467 0.021 ----- -0.921 0.513 0.631 RESID 39 (K): 0.512 0.164 ----- 0.835 0.459 0.517 RESID 40 (I): 0.539 0.098 ----- 1.009 0.975 0.486 RESID 41 (G): -0.197 ----- ----- 0.187 ----- -0.122 RESID 42 (T): -0.390 0.284 ----- -0.397 1.796 0.020 RESID 43 (I): -2.909 0.090 ----- 0.663 2.048 0.278 RESID 44 (S): -2.708 0.213 ----- 0.236 0.829 0.081 RESID 45 (T): -3.379 -0.059 ----- -0.952 0.317 -0.198 RESID 46 (T): -2.886 0.213 ----- -1.423 1.737 -0.053 RESID 47 (G): -3.882 ----- ----- 0.630 ----- 0.641 RESID 48 (E): -0.066 -0.017 ----- -0.501 -0.742 0.159 RESID 49 (M): -1.430 -0.106 ----- 1.174 0.113 0.394 RESID 50 (S): 1.482 0.213 ----- -0.885 -0.604 0.274 RESID 51 (P): ----- -0.006 ----- 0.611 0.154 ----- RESID 52 (L): 0.478 -0.027 ----- 0.224 1.017 0.134 RESID 53 (D): 0.407 0.014 ----- -0.324 -1.081 -0.179 RESID 54 (A): 0.458 0.158 ----- -0.057 -0.043 0.719 RESID 55 (R): -1.354 -0.158 ----- 0.446 0.275 -0.044 RESID 56 (E): -2.170 -0.013 ----- 0.090 -0.214 -0.069 RESID 57 (D): -0.491 0.016 ----- 0.126 1.866 0.371 RESID 58 (L): -1.880 -0.133 ----- -0.099 -0.335 0.293 RESID 59 (I): -1.454 -0.222 ----- 0.053 0.056 -0.152 RESID 60 (K): -0.842 0.206 ----- -0.245 -0.206 -0.162 RESID 61 (K): 0.811 -0.021 ----- -0.280 1.169 0.091 RESID 62 (A): 1.463 -0.202 ----- 0.016 0.795 0.450 RESID 63 (D): 0.740 0.175 ----- 0.163 -1.907 0.726 RESID 64 (E): 1.105 -0.014 ----- 0.170 -0.441 0.065 RESID 65 (K): 0.555 -0.040 ----- -0.782 0.478 -0.562 RESID 66 (G): -0.831 ----- ----- 0.231 ----- 0.243 RESID 67 (A): -2.459 -0.435 ----- 0.603 0.208 -0.136 RESID 68 (D): -4.967 0.347 ----- -0.537 2.151 0.369 RESID 69 (V): -0.102 0.612 ----- -0.782 2.642 -0.000 RESID 70 (V): 0.476 0.327 ----- -1.537 2.213 -0.222 RESID 71 (V): -1.470 0.079 ----- 0.754 2.841 0.043 RESID 72 (L): -2.485 0.286 ----- -0.221 1.932 0.326 RESID 73 (T): -6.584 0.192 ----- -3.690 0.300 0.305 RESID 74 (S): 0.735 0.160 ----- -1.505 0.272 0.230 RESID 75 (G): -0.961 ----- ----- 0.233 ----- 0.365 RESID 76 (Q): 0.120 0.095 ----- 1.083 -1.591 0.198 RESID 77 (T): 0.401 0.315 ----- -1.694 0.558 -0.333 RESID 78 (E): -3.633 0.156 ----- -0.261 0.731 -0.279 RESID 79 (N): -4.269 -0.112 ----- 1.253 -0.029 0.218 RESID 80 (K): -0.628 0.306 ----- -0.883 1.970 -0.148 RESID 81 (I): 4.557 -0.155 ----- 0.622 0.862 0.588 RESID 82 (H): -1.563 0.236 ----- -2.481 -2.752 -0.156 RESID 83 (G): 4.981 ----- ----- 0.313 ----- 0.573 RESID 84 (T): -5.446 0.211 ----- -1.741 1.639 0.123 RESID 85 (A): -5.574 -0.111 ----- 0.562 1.121 -0.164 RESID 86 (D): -2.721 0.344 ----- -1.174 1.292 0.175 RESID 87 (I): -6.465 0.450 ----- -1.756 2.209 -0.292 RESID 88 (Y): -8.015 0.423 ----- 0.238 1.792 -0.197 RESID 89 (K): 0.254 0.024 ----- 0.756 1.879 0.741 RESID 90 (K): 1.138 -0.360 ----- 0.931 -0.158 1.431 RESID 91 (K): 0.205 -0.025 ----- 0.590 0.366 0.264 RESID 92 (L): -0.952 -0.113 ----- 0.703 0.918 -0.119 RESID 93 (E): 0.562 0.310 ----- -0.954 1.079 -0.363 RESID 94 (H): -4.489 0.091 ----- -1.064 -0.564 0.215 RESID 95 (H): -4.937 0.237 ----- -0.904 -1.755 0.106 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 72 Average Difference: 1.232 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 78 Average Difference: -0.115 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 5 Average Difference: -0.119 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 73 Average Difference: 0.197 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 68 Average Difference: -0.526 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 72 Average Difference: -0.104 +/- 0.402 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 121.669 -3.840 RESID 23 (E): HA 4.713 4.713 4.614 0.099 RESID 23 (E): C 174.825 174.825 175.696 -0.871 RESID 23 (E): CA 54.363 54.363 54.761 -0.399 RESID 23 (E): CB 32.640 32.640 30.906 1.734 RESID 23 (E): H 7.921 7.921 8.250 -0.329 RESID 24 (I): N 123.913 123.913 125.380 -1.467 RESID 24 (I): HA 4.871 4.871 4.352 0.519 RESID 24 (I): C 176.427 176.427 176.024 0.403 RESID 24 (I): CA 60.288 60.288 60.304 -0.016 RESID 24 (I): CB 38.258 38.258 36.890 1.368 RESID 24 (I): H 8.873 8.873 8.743 0.130 RESID 25 (M): N 127.256 127.256 126.992 0.264 RESID 25 (M): HA 4.761 4.761 4.811 -0.050 RESID 25 (M): C 175.735 175.735 174.990 0.745 RESID 25 (M): CA 54.339 54.339 54.099 0.240 RESID 25 (M): CB 37.347 37.347 36.870 0.477 RESID 25 (M): H 8.727 8.727 8.799 -0.072 RESID 26 (K): N 123.671 123.671 121.489 2.182 RESID 26 (K): HA 4.315 4.315 4.295 0.020 RESID 26 (K): C 178.259 178.259 177.499 0.760 RESID 26 (K): CA 56.725 56.725 56.143 0.582 RESID 26 (K): CB 32.963 32.963 33.356 -0.393 RESID 26 (K): H 9.189 9.189 8.663 0.526 RESID 27 (K): N 126.369 126.369 121.574 4.795 RESID 27 (K): HA 3.864 3.864 3.986 -0.122 RESID 27 (K): C 177.241 177.241 178.560 -1.319 RESID 27 (K): CA 60.587 60.587 59.890 0.697 RESID 27 (K): CB 32.359 32.359 32.060 0.299 RESID 27 (K): H 8.871 8.871 8.383 0.488 RESID 28 (T): N 107.099 107.099 111.817 -4.718 RESID 28 (T): HA 4.135 4.135 4.140 -0.005 RESID 28 (T): CA 64.757 64.757 65.628 -0.871 RESID 28 (T): CB 68.084 68.084 68.606 -0.522 RESID 28 (T): H 8.110 8.110 8.421 -0.311 RESID 29 (D): N 119.543 119.543 121.624 -2.081 RESID 29 (D): HA 4.586 4.586 4.431 0.155 RESID 29 (D): CA 56.656 56.656 57.662 -1.006 RESID 29 (D): CB 40.727 40.727 40.742 -0.014 RESID 29 (D): H 6.779 6.779 7.691 -0.912 RESID 30 (F): N 123.437 123.437 120.312 3.125 RESID 30 (F): HA 3.936 3.936 4.151 -0.215 RESID 30 (F): CA 60.862 60.862 60.207 0.655 RESID 30 (F): CB 39.030 39.030 39.703 -0.673 RESID 30 (F): H 8.633 8.633 8.202 0.431 RESID 31 (D): N 117.040 117.040 119.595 -2.555 RESID 31 (D): HA 4.150 4.150 4.161 -0.011 RESID 31 (D): CA 57.075 57.075 57.756 -0.681 RESID 31 (D): CB 39.986 39.986 40.491 -0.505 RESID 31 (D): H 8.650 8.650 8.388 0.262 RESID 32 (K): N 114.800 114.800 117.351 -2.551 RESID 32 (K): HA 4.114 4.114 4.057 0.057 RESID 32 (K): CA 58.387 58.387 58.519 -0.132 RESID 32 (K): CB 33.255 33.255 32.516 0.739 RESID 32 (K): H 6.927 6.927 7.850 -0.923 RESID 33 (V): N 109.380 109.380 110.835 -1.455 RESID 33 (V): HA 4.619 4.619 4.424 0.195 RESID 33 (V): CA 60.060 60.060 60.130 -0.070 RESID 33 (V): CB 32.434 32.434 31.555 0.879 RESID 33 (V): H 7.404 7.404 7.458 -0.054 RESID 34 (A): N 124.530 124.530 126.271 -1.741 RESID 34 (A): HA 3.016 3.016 3.189 -0.173 RESID 34 (A): CA 55.264 55.264 55.113 0.151 RESID 34 (A): CB 19.394 19.394 18.282 1.112 RESID 34 (A): H 6.714 6.714 7.511 -0.797 RESID 35 (S): N 110.547 110.547 112.073 -1.526 RESID 35 (S): HA 4.324 4.324 4.287 0.036 RESID 35 (S): CA 60.456 60.456 60.398 0.058 RESID 35 (S): CB 62.536 62.536 62.938 -0.402 RESID 35 (S): H 8.121 8.121 8.423 -0.302 RESID 36 (E): N 119.216 119.216 118.862 0.354 RESID 36 (E): HA 4.273 4.273 4.384 -0.111 RESID 36 (E): CA 55.787 55.787 56.182 -0.396 RESID 36 (E): CB 29.085 29.085 29.968 -0.883 RESID 36 (E): H 8.305 8.305 7.682 0.623 RESID 37 (Y): N 117.179 117.179 118.459 -1.280 RESID 37 (Y): HA 5.150 5.150 5.389 -0.239 RESID 37 (Y): CA 57.956 57.956 57.053 0.903 RESID 37 (Y): CB 44.240 44.240 42.824 1.416 RESID 37 (Y): H 7.922 7.922 7.891 0.031 RESID 38 (T): N 115.546 115.546 115.790 -0.244 RESID 38 (T): HA 4.843 4.843 4.826 0.017 RESID 38 (T): CA 60.454 60.454 60.033 0.421 RESID 38 (T): CB 71.300 71.300 70.639 0.661 RESID 38 (T): H 9.483 9.483 9.117 0.366 RESID 39 (K): N 130.415 130.415 130.492 -0.077 RESID 39 (K): HA 3.883 3.883 3.458 0.425 RESID 39 (K): CA 57.615 57.615 55.962 1.653 RESID 39 (K): CB 32.590 32.590 31.212 1.378 RESID 39 (K): H 9.290 9.290 8.852 0.438 RESID 40 (I): N 122.004 122.004 122.063 -0.059 RESID 40 (I): HA 4.558 4.558 4.366 0.192 RESID 40 (I): CA 61.052 61.052 60.479 0.573 RESID 40 (I): CB 39.357 39.357 38.740 0.617 RESID 40 (I): H 8.819 8.819 8.360 0.460 RESID 41 (G): N 107.582 107.582 108.161 -0.579 RESID 41 (G): CA 45.206 45.206 45.410 -0.204 RESID 41 (G): H 7.136 7.136 7.280 -0.144 RESID 42 (T): N 115.052 115.052 115.230 -0.178 RESID 42 (T): HA 5.237 5.237 4.962 0.275 RESID 42 (T): CA 60.959 60.959 61.602 -0.643 RESID 42 (T): CB 72.255 72.255 70.796 1.459 RESID 42 (T): H 8.218 8.218 8.231 -0.013 RESID 43 (I): N 118.029 118.029 121.896 -3.867 RESID 43 (I): HA 4.787 4.787 4.867 -0.080 RESID 43 (I): CA 59.552 59.552 59.121 0.431 RESID 43 (I): CB 42.701 42.701 41.560 1.141 RESID 43 (I): H 9.129 9.129 8.853 0.276 RESID 44 (S): N 113.484 113.484 115.864 -2.380 RESID 44 (S): HA 5.252 5.252 5.520 -0.268 RESID 44 (S): CA 56.792 56.792 56.775 0.017 RESID 44 (S): CB 66.063 66.063 66.458 -0.395 RESID 44 (S): H 8.335 8.335 8.294 0.041 RESID 45 (T): N 113.454 113.454 112.919 0.535 RESID 45 (T): HA 4.555 4.555 4.784 -0.229 RESID 45 (T): CA 60.871 60.871 61.001 -0.130 RESID 45 (T): CB 70.060 70.060 70.184 -0.124 RESID 45 (T): H 8.375 8.375 8.123 0.252 RESID 46 (T): N 117.848 117.848 112.621 5.227 RESID 46 (T): HA 4.401 4.401 4.036 0.365 RESID 46 (T): CA 62.097 62.097 63.972 -1.875 RESID 46 (T): CB 69.387 69.387 68.956 0.431 RESID 46 (T): H 8.542 8.542 8.605 -0.063 RESID 47 (G): N 111.660 111.660 108.012 3.648 RESID 47 (G): CA 44.883 44.883 44.615 0.268 RESID 47 (G): H 8.325 8.325 7.378 0.947 RESID 48 (E): N 120.153 120.153 122.405 -2.252 RESID 48 (E): HA 4.396 4.396 4.441 -0.045 RESID 48 (E): CA 55.704 55.704 56.688 -0.984 RESID 48 (E): CB 29.594 29.594 29.086 0.508 RESID 48 (E): H 8.437 8.437 8.534 -0.097 RESID 49 (M): N 120.146 120.146 121.993 -1.847 RESID 49 (M): HA 4.696 4.696 4.719 -0.023 RESID 49 (M): CA 55.028 55.028 53.409 1.619 RESID 49 (M): CB 36.079 36.079 34.063 2.015 RESID 49 (M): H 8.390 8.390 7.767 0.623 RESID 50 (S): N 118.105 118.105 116.456 1.649 RESID 50 (S): HA 4.780 4.780 4.611 0.169 RESID 50 (S): CA 56.822 56.822 56.892 -0.070 RESID 50 (S): CB 62.631 62.631 62.165 0.466 RESID 50 (S): H 9.023 9.023 8.721 0.302 RESID 51 (P): HA 4.241 4.241 4.266 -0.025 RESID 51 (P): CA 66.078 66.078 65.647 0.431 RESID 51 (P): CB 32.007 32.007 32.030 -0.023 RESID 52 (L): N 117.624 117.624 118.381 -0.757 RESID 52 (L): HA 4.112 4.112 4.263 -0.151 RESID 52 (L): CA 57.948 57.948 57.839 0.110 RESID 52 (L): CB 41.592 41.592 40.737 0.855 RESID 52 (L): H 8.169 8.169 8.104 0.065 RESID 53 (D): N 120.042 120.042 119.559 0.483 RESID 53 (D): HA 4.422 4.422 4.589 -0.167 RESID 53 (D): CA 56.748 56.748 57.355 -0.607 RESID 53 (D): CB 39.840 39.840 40.836 -0.996 RESID 53 (D): H 7.515 7.515 8.585 -1.070 RESID 54 (A): N 123.542 123.542 122.591 0.951 RESID 54 (A): HA 4.210 4.210 3.910 0.300 RESID 54 (A): CA 54.800 54.800 55.212 -0.412 RESID 54 (A): CB 18.442 18.442 18.590 -0.148 RESID 54 (A): H 8.806 8.806 8.281 0.525 RESID 55 (R): N 117.281 117.281 118.971 -1.690 RESID 55 (R): HA 3.742 3.742 3.882 -0.140 RESID 55 (R): CA 60.301 60.301 59.921 0.380 RESID 55 (R): CB 30.267 30.267 30.081 0.186 RESID 55 (R): H 7.869 7.869 7.779 0.090 RESID 56 (E): N 116.048 116.048 118.616 -2.568 RESID 56 (E): HA 4.009 4.009 3.950 0.059 RESID 56 (E): CA 58.840 58.840 59.623 -0.783 RESID 56 (E): CB 28.690 28.690 29.300 -0.610 RESID 56 (E): H 7.638 7.638 7.893 -0.255 RESID 57 (D): N 120.238 120.238 120.716 -0.478 RESID 57 (D): HA 4.384 4.384 4.420 -0.036 RESID 57 (D): CA 57.474 57.474 57.249 0.225 RESID 57 (D): CB 42.532 42.532 40.868 1.664 RESID 57 (D): H 8.126 8.126 7.705 0.421 RESID 58 (L): N 117.410 117.410 119.354 -1.944 RESID 58 (L): HA 3.861 3.861 3.966 -0.105 RESID 58 (L): CA 57.596 57.596 57.748 -0.152 RESID 58 (L): CB 41.614 41.614 41.920 -0.306 RESID 58 (L): H 8.172 8.172 7.952 0.220 RESID 59 (I): N 118.841 118.841 120.932 -2.091 RESID 59 (I): HA 3.303 3.303 3.715 -0.412 RESID 59 (I): CA 65.757 65.757 65.559 0.198 RESID 59 (I): CB 37.563 37.563 37.760 -0.197 RESID 59 (I): H 8.028 8.028 8.256 -0.228 RESID 60 (K): N 119.525 119.525 120.169 -0.644 RESID 60 (K): HA 4.094 4.094 3.909 0.185 RESID 60 (K): CA 59.753 59.753 60.021 -0.268 RESID 60 (K): CB 32.135 32.135 32.403 -0.268 RESID 60 (K): H 7.895 7.895 8.017 -0.122 RESID 61 (K): N 119.257 119.257 118.788 0.469 RESID 61 (K): HA 3.987 3.987 4.029 -0.042 RESID 61 (K): CA 59.274 59.274 59.279 -0.005 RESID 61 (K): CB 33.544 33.544 32.422 1.122 RESID 61 (K): H 8.086 8.086 7.974 0.112 RESID 62 (A): N 122.326 122.326 121.866 0.460 RESID 62 (A): HA 3.773 3.773 4.100 -0.327 RESID 62 (A): CA 55.037 55.037 54.922 0.115 RESID 62 (A): CB 19.102 19.102 18.206 0.896 RESID 62 (A): H 8.489 8.489 8.036 0.453 RESID 63 (D): N 120.381 120.381 118.783 1.598 RESID 63 (D): HA 4.595 4.595 4.368 0.227 RESID 63 (D): CA 57.080 57.080 57.104 -0.024 RESID 63 (D): CB 39.029 39.029 41.080 -2.051 RESID 63 (D): H 8.855 8.855 8.078 0.777 RESID 64 (E): N 121.428 121.428 119.016 2.412 RESID 64 (E): HA 4.077 4.077 4.089 -0.012 RESID 64 (E): CA 58.895 58.895 58.364 0.531 RESID 64 (E): CB 29.124 29.124 29.349 -0.225 RESID 64 (E): H 8.053 8.053 7.904 0.149 RESID 65 (K): N 115.778 115.778 116.143 -0.365 RESID 65 (K): HA 4.320 4.320 4.283 0.037 RESID 65 (K): CA 54.830 54.830 55.960 -1.130 RESID 65 (K): CB 33.019 33.019 32.282 0.737 RESID 65 (K): H 7.186 7.186 7.814 -0.628 RESID 66 (G): N 107.578 107.578 106.670 0.908 RESID 66 (G): CA 45.822 45.822 45.068 0.754 RESID 66 (G): H 7.873 7.873 7.654 0.219 RESID 67 (A): N 119.025 119.025 122.622 -3.597 RESID 67 (A): HA 4.022 4.022 4.211 -0.189 RESID 67 (A): CA 51.699 51.699 52.258 -0.559 RESID 67 (A): CB 21.210 21.210 19.489 1.721 RESID 67 (A): H 7.927 7.927 7.791 0.136 RESID 68 (D): N 116.686 116.686 123.559 -6.873 RESID 68 (D): HA 5.071 5.071 4.728 0.343 RESID 68 (D): CA 56.601 56.601 57.606 -1.005 RESID 68 (D): CB 45.008 45.008 42.233 2.775 RESID 68 (D): H 8.793 8.793 8.325 0.468 RESID 69 (V): N 118.623 118.623 116.965 1.658 RESID 69 (V): HA 5.130 5.130 4.659 0.471 RESID 69 (V): CA 60.430 60.430 60.724 -0.294 RESID 69 (V): CB 37.603 37.603 36.035 1.568 RESID 69 (V): H 8.076 8.076 8.023 0.053 RESID 70 (V): N 127.358 127.358 124.770 2.588 RESID 70 (V): HA 4.560 4.560 4.365 0.195 RESID 70 (V): CA 59.943 59.943 61.130 -1.187 RESID 70 (V): CB 34.433 34.433 33.520 0.913 RESID 70 (V): H 8.724 8.724 8.871 -0.147 RESID 71 (V): N 126.739 126.739 127.028 -0.289 RESID 71 (V): HA 4.556 4.556 4.778 -0.222 RESID 71 (V): CA 60.852 60.852 60.060 0.792 RESID 71 (V): CB 34.062 34.062 32.571 1.491 RESID 71 (V): H 8.891 8.891 8.620 0.271 RESID 72 (L): N 127.581 127.581 129.091 -1.510 RESID 72 (L): HA 4.448 4.448 4.221 0.227 RESID 72 (L): CA 55.720 55.720 55.478 0.242 RESID 72 (L): CB 41.631 41.631 39.841 1.790 RESID 72 (L): H 8.802 8.802 8.519 0.283 RESID 73 (T): N 114.207 114.207 120.763 -6.556 RESID 73 (T): HA 4.420 4.420 4.214 0.206 RESID 73 (T): CA 61.516 61.516 64.286 -2.770 RESID 73 (T): CB 69.462 69.462 68.949 0.513 RESID 73 (T): H 8.631 8.631 8.288 0.343 RESID 74 (S): N 116.164 116.164 115.591 0.573 RESID 74 (S): HA 4.542 4.542 4.413 0.129 RESID 74 (S): CA 58.066 58.066 58.831 -0.765 RESID 74 (S): CB 63.962 63.962 63.540 0.422 RESID 74 (S): H 8.137 8.137 7.648 0.489 RESID 75 (G): N 110.048 110.048 108.751 1.297 RESID 75 (G): CA 45.284 45.284 45.292 -0.008 RESID 75 (G): H 8.574 8.574 8.086 0.488 RESID 76 (Q): N 119.520 119.520 122.196 -2.676 RESID 76 (Q): HA 4.499 4.499 4.442 0.057 RESID 76 (Q): CA 55.969 55.969 55.883 0.086 RESID 76 (Q): CB 29.761 29.761 30.353 -0.592 RESID 76 (Q): H 8.393 8.393 8.518 -0.125 RESID 77 (T): N 113.213 113.213 118.892 -5.679 RESID 77 (T): HA 4.432 4.432 4.077 0.355 RESID 77 (T): CA 61.408 61.408 64.028 -2.619 RESID 77 (T): CB 69.786 69.786 68.519 1.267 RESID 77 (T): H 8.105 8.105 8.052 0.053 RESID 78 (E): N 120.912 120.912 126.162 -5.250 RESID 78 (E): HA 4.248 4.248 3.968 0.280 RESID 78 (E): CA 56.990 56.990 58.647 -1.657 RESID 78 (E): CB 29.789 29.789 29.314 0.475 RESID 78 (E): H 8.454 8.454 8.577 -0.123 RESID 79 (N): N 117.094 117.094 116.916 0.178 RESID 79 (N): HA 4.605 4.605 4.682 -0.077 RESID 79 (N): CA 53.760 53.760 54.228 -0.468 RESID 79 (N): CB 38.731 38.731 38.370 0.361 RESID 79 (N): H 8.329 8.329 8.257 0.072 RESID 80 (K): N 118.942 118.942 117.352 1.590 RESID 80 (K): HA 4.307 4.307 4.436 -0.129 RESID 80 (K): CA 56.116 56.116 56.145 -0.029 RESID 80 (K): CB 33.378 33.378 34.691 -1.313 RESID 80 (K): H 7.910 7.910 7.833 0.077 RESID 81 (I): N 119.677 119.677 118.046 1.631 RESID 81 (I): HA 4.306 4.306 4.318 -0.012 RESID 81 (I): CA 60.526 60.526 59.913 0.614 RESID 81 (I): CB 40.050 40.050 40.154 -0.104 RESID 81 (I): H 8.341 8.341 7.771 0.570 RESID 82 (H): N 121.812 121.812 121.326 0.486 RESID 82 (H): HA 4.776 4.776 4.836 -0.060 RESID 82 (H): CA 54.684 54.684 54.755 -0.071 RESID 82 (H): CB 28.930 28.930 29.388 -0.458 RESID 82 (H): H 8.472 8.472 8.462 0.010 RESID 83 (G): N 111.641 111.641 109.074 2.567 RESID 83 (G): CA 45.124 45.124 45.296 -0.172 RESID 83 (G): H 8.334 8.334 8.384 -0.050 RESID 84 (T): N 112.460 112.460 116.320 -3.860 RESID 84 (T): HA 5.037 5.037 4.985 0.052 RESID 84 (T): CA 60.301 60.301 62.246 -1.945 RESID 84 (T): CB 72.048 72.048 70.043 2.005 RESID 84 (T): H 8.125 8.125 7.223 0.902 RESID 85 (A): N 122.513 122.513 128.910 -6.397 RESID 85 (A): HA 4.959 4.959 4.908 0.051 RESID 85 (A): CA 51.270 51.270 50.991 0.279 RESID 85 (A): CB 23.843 23.843 22.656 1.187 RESID 85 (A): H 8.841 8.841 9.027 -0.186 RESID 86 (D): N 121.651 121.651 124.501 -2.850 RESID 86 (D): HA 5.198 5.198 4.980 0.218 RESID 86 (D): CA 53.477 53.477 55.116 -1.639 RESID 86 (D): CB 43.329 43.329 42.171 1.158 RESID 86 (D): H 8.506 8.506 8.344 0.162 RESID 87 (I): N 111.376 111.376 118.147 -6.771 RESID 87 (I): HA 5.379 5.379 4.696 0.683 RESID 87 (I): CA 58.189 58.189 60.333 -2.144 RESID 87 (I): CB 41.389 41.389 38.744 2.645 RESID 87 (I): H 7.966 7.966 8.240 -0.274 RESID 88 (Y): N 118.138 118.138 125.715 -7.577 RESID 88 (Y): HA 5.443 5.443 5.571 -0.128 RESID 88 (Y): CA 57.017 57.017 56.231 0.786 RESID 88 (Y): CB 44.174 44.174 42.989 1.185 RESID 88 (Y): H 8.754 8.754 8.996 -0.242 RESID 89 (K): N 123.705 123.705 120.336 3.369 RESID 89 (K): HA 5.177 5.177 5.186 -0.009 RESID 89 (K): CA 54.466 54.466 54.399 0.067 RESID 89 (K): CB 37.138 37.138 36.370 0.768 RESID 89 (K): H 9.595 9.595 8.848 0.747 RESID 90 (K): N 129.328 129.328 122.819 6.509 RESID 90 (K): HA 3.820 3.820 4.191 -0.371 RESID 90 (K): CA 57.666 57.666 56.507 1.159 RESID 90 (K): CB 32.827 32.827 33.471 -0.644 RESID 90 (K): H 10.195 10.195 8.775 1.420 RESID 91 (K): N 126.034 126.034 126.504 -0.470 RESID 91 (K): HA 4.110 4.110 4.160 -0.050 RESID 91 (K): CA 57.325 57.325 57.251 0.074 RESID 91 (K): CB 33.325 33.325 31.053 2.272 RESID 91 (K): H 8.459 8.459 7.988 0.471 RESID 92 (L): N 123.360 123.360 122.527 0.833 RESID 92 (L): HA 4.285 4.285 4.756 -0.471 RESID 92 (L): CA 54.817 54.817 53.632 1.185 RESID 92 (L): CB 42.315 42.315 44.032 -1.717 RESID 92 (L): H 8.266 8.266 7.830 0.436 RESID 93 (E): N 121.993 121.993 119.221 2.772 RESID 93 (E): HA 4.224 4.224 4.716 -0.492 RESID 93 (E): CA 55.832 55.832 55.331 0.501 RESID 93 (E): CB 30.425 30.425 31.359 -0.934 RESID 93 (E): H 8.311 8.311 8.289 0.022 RESID 94 (H): N 119.802 119.802 119.519 0.283 RESID 94 (H): HA 4.636 4.636 4.634 0.002 RESID 94 (H): CA 55.059 55.059 56.284 -1.225 RESID 94 (H): CB 29.131 29.131 30.624 -1.493 RESID 94 (H): H 8.567 8.567 8.604 -0.037 RESID 95 (H): N 119.430 119.430 119.558 -0.128 RESID 95 (H): HA 4.637 4.637 4.372 0.265 RESID 95 (H): CA 55.174 55.174 56.504 -1.330 RESID 95 (H): CB 29.082 29.082 29.653 -0.571 RESID 95 (H): H 8.600 8.600 8.771 -0.171 N HA C CA CB H RESID 24 (I): -1.467 0.519 0.403 -0.016 1.368 0.130 RESID 25 (M): 0.264 -0.050 0.745 0.240 0.477 -0.072 RESID 26 (K): 2.182 0.020 0.760 0.582 -0.393 0.526 RESID 27 (K): 4.795 -0.122 -1.319 0.697 0.299 0.488 RESID 28 (T): -4.718 -0.005 ----- -0.871 -0.522 -0.311 RESID 29 (D): -2.081 0.155 ----- -1.006 -0.014 -0.912 RESID 30 (F): 3.125 -0.215 ----- 0.655 -0.673 0.431 RESID 31 (D): -2.555 -0.011 ----- -0.681 -0.505 0.262 RESID 32 (K): -2.551 0.057 ----- -0.132 0.739 -0.923 RESID 33 (V): -1.455 0.195 ----- -0.070 0.879 -0.054 RESID 34 (A): -1.741 -0.173 ----- 0.151 1.112 -0.797 RESID 35 (S): -1.526 0.036 ----- 0.058 -0.402 -0.302 RESID 36 (E): 0.354 -0.111 ----- -0.396 -0.883 0.623 RESID 37 (Y): -1.280 -0.239 ----- 0.903 1.416 0.031 RESID 38 (T): -0.244 0.017 ----- 0.421 0.661 0.366 RESID 39 (K): -0.077 0.425 ----- 1.653 1.378 0.438 RESID 40 (I): -0.059 0.192 ----- 0.573 0.617 0.460 RESID 41 (G): -0.579 ----- ----- -0.204 ----- -0.144 RESID 42 (T): -0.178 0.275 ----- -0.643 1.459 -0.013 RESID 43 (I): -3.867 -0.080 ----- 0.431 1.141 0.276 RESID 44 (S): -2.380 -0.268 ----- 0.017 -0.395 0.041 RESID 45 (T): 0.535 -0.229 ----- -0.130 -0.124 0.252 RESID 46 (T): 5.227 0.365 ----- -1.875 0.431 -0.063 RESID 47 (G): 3.648 ----- ----- 0.268 ----- 0.947 RESID 48 (E): -2.252 -0.045 ----- -0.984 0.508 -0.097 RESID 49 (M): -1.847 -0.023 ----- 1.619 2.015 0.623 RESID 50 (S): 1.649 0.169 ----- -0.070 0.466 0.302 RESID 51 (P): ----- -0.025 ----- 0.431 -0.023 ----- RESID 52 (L): -0.757 -0.151 ----- 0.110 0.855 0.065 RESID 53 (D): 0.483 -0.167 ----- -0.607 -0.996 -1.070 RESID 54 (A): 0.951 0.300 ----- -0.412 -0.148 0.525 RESID 55 (R): -1.690 -0.140 ----- 0.380 0.186 0.090 RESID 56 (E): -2.568 0.059 ----- -0.783 -0.610 -0.255 RESID 57 (D): -0.478 -0.036 ----- 0.225 1.664 0.421 RESID 58 (L): -1.944 -0.105 ----- -0.152 -0.306 0.220 RESID 59 (I): -2.091 -0.412 ----- 0.198 -0.197 -0.228 RESID 60 (K): -0.644 0.185 ----- -0.268 -0.268 -0.122 RESID 61 (K): 0.469 -0.042 ----- -0.005 1.122 0.112 RESID 62 (A): 0.460 -0.327 ----- 0.115 0.896 0.453 RESID 63 (D): 1.598 0.227 ----- -0.024 -2.051 0.777 RESID 64 (E): 2.412 -0.012 ----- 0.531 -0.225 0.149 RESID 65 (K): -0.365 0.037 ----- -1.130 0.737 -0.628 RESID 66 (G): 0.908 ----- ----- 0.754 ----- 0.219 RESID 67 (A): -3.597 -0.189 ----- -0.559 1.721 0.136 RESID 68 (D): -6.873 0.343 ----- -1.005 2.775 0.468 RESID 69 (V): 1.658 0.471 ----- -0.294 1.568 0.053 RESID 70 (V): 2.588 0.195 ----- -1.187 0.913 -0.147 RESID 71 (V): -0.289 -0.222 ----- 0.792 1.491 0.271 RESID 72 (L): -1.510 0.227 ----- 0.242 1.790 0.283 RESID 73 (T): -6.556 0.206 ----- -2.770 0.513 0.343 RESID 74 (S): 0.573 0.129 ----- -0.765 0.422 0.489 RESID 75 (G): 1.297 ----- ----- -0.008 ----- 0.488 RESID 76 (Q): -2.676 0.057 ----- 0.086 -0.592 -0.125 RESID 77 (T): -5.679 0.355 ----- -2.619 1.267 0.053 RESID 78 (E): -5.250 0.280 ----- -1.657 0.475 -0.123 RESID 79 (N): 0.178 -0.077 ----- -0.468 0.361 0.072 RESID 80 (K): 1.590 -0.129 ----- -0.029 -1.313 0.077 RESID 81 (I): 1.631 -0.012 ----- 0.614 -0.104 0.570 RESID 82 (H): 0.486 -0.060 ----- -0.071 -0.458 0.010 RESID 83 (G): 2.567 ----- ----- -0.172 ----- -0.050 RESID 84 (T): -3.860 0.052 ----- -1.945 2.005 0.902 RESID 85 (A): -6.397 0.051 ----- 0.279 1.187 -0.186 RESID 86 (D): -2.850 0.218 ----- -1.639 1.158 0.162 RESID 87 (I): -6.771 0.683 ----- -2.144 2.645 -0.274 RESID 88 (Y): -7.577 -0.128 ----- 0.786 1.185 -0.242 RESID 89 (K): 3.369 -0.009 ----- 0.067 0.768 0.747 RESID 90 (K): 6.509 -0.371 ----- 1.159 -0.644 1.420 RESID 91 (K): -0.470 -0.050 ----- 0.074 2.272 0.471 RESID 92 (L): 0.833 -0.471 ----- 1.185 -1.717 0.436 RESID 93 (E): 2.772 -0.492 ----- 0.501 -0.934 0.022 RESID 94 (H): 0.283 0.002 ----- -1.225 -1.493 -0.037 RESID 95 (H): -0.128 0.265 ----- -1.330 -0.571 -0.171 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 72 Average Difference: 0.699 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 78 Average Difference: -0.056 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 5 Average Difference: 0.056 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 0.904 ppm Count: 73 Average Difference: 0.191 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 68 Average Difference: -0.443 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 72 Average Difference: -0.125 +/- 0.432 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 122.894 -5.065 RESID 23 (E): HA 4.713 4.713 4.754 -0.041 RESID 23 (E): C 174.825 174.825 175.832 -1.007 RESID 23 (E): CA 54.363 54.363 54.307 0.056 RESID 23 (E): CB 32.640 32.640 31.470 1.170 RESID 23 (E): H 7.921 7.921 8.545 -0.624 RESID 24 (I): N 123.913 123.913 126.081 -2.168 RESID 24 (I): HA 4.871 4.871 4.645 0.226 RESID 24 (I): C 176.427 176.427 176.112 0.315 RESID 24 (I): CA 60.288 60.288 60.924 -0.636 RESID 24 (I): CB 38.258 38.258 37.336 0.922 RESID 24 (I): H 8.873 8.873 8.805 0.068 RESID 25 (M): N 127.256 127.256 127.867 -0.611 RESID 25 (M): HA 4.761 4.761 4.848 -0.087 RESID 25 (M): C 175.735 175.735 173.977 1.758 RESID 25 (M): CA 54.339 54.339 52.799 1.540 RESID 25 (M): CB 37.347 37.347 36.684 0.664 RESID 25 (M): H 8.727 8.727 8.818 -0.090 RESID 26 (K): N 123.671 123.671 121.055 2.616 RESID 26 (K): HA 4.315 4.315 4.533 -0.218 RESID 26 (K): C 178.259 178.259 177.366 0.893 RESID 26 (K): CA 56.725 56.725 54.917 1.808 RESID 26 (K): CB 32.963 32.963 34.743 -1.780 RESID 26 (K): H 9.189 9.189 8.546 0.643 RESID 27 (K): N 126.369 126.369 125.620 0.749 RESID 27 (K): HA 3.864 3.864 3.967 -0.103 RESID 27 (K): C 177.241 177.241 178.463 -1.222 RESID 27 (K): CA 60.587 60.587 59.736 0.851 RESID 27 (K): CB 32.359 32.359 32.252 0.107 RESID 27 (K): H 8.871 8.871 8.437 0.434 RESID 28 (T): N 107.099 107.099 113.521 -6.422 RESID 28 (T): HA 4.135 4.135 4.048 0.087 RESID 28 (T): CA 64.757 64.757 67.112 -2.355 RESID 28 (T): CB 68.084 68.084 68.490 -0.406 RESID 28 (T): H 8.110 8.110 8.416 -0.306 RESID 29 (D): N 119.543 119.543 121.491 -1.948 RESID 29 (D): HA 4.586 4.586 4.393 0.193 RESID 29 (D): CA 56.656 56.656 56.496 0.160 RESID 29 (D): CB 40.727 40.727 39.965 0.762 RESID 29 (D): H 6.779 6.779 7.713 -0.934 RESID 30 (F): N 123.437 123.437 120.602 2.835 RESID 30 (F): HA 3.936 3.936 4.032 -0.096 RESID 30 (F): CA 60.862 60.862 60.967 -0.105 RESID 30 (F): CB 39.030 39.030 39.468 -0.438 RESID 30 (F): H 8.633 8.633 8.077 0.556 RESID 31 (D): N 117.040 117.040 119.358 -2.318 RESID 31 (D): HA 4.150 4.150 4.192 -0.042 RESID 31 (D): CA 57.075 57.075 57.584 -0.509 RESID 31 (D): CB 39.986 39.986 40.661 -0.675 RESID 31 (D): H 8.650 8.650 8.359 0.291 RESID 32 (K): N 114.800 114.800 119.067 -4.267 RESID 32 (K): HA 4.114 4.114 3.998 0.116 RESID 32 (K): CA 58.387 58.387 58.752 -0.365 RESID 32 (K): CB 33.255 33.255 32.560 0.695 RESID 32 (K): H 6.927 6.927 7.825 -0.898 RESID 33 (V): N 109.380 109.380 111.669 -2.289 RESID 33 (V): HA 4.619 4.619 4.361 0.258 RESID 33 (V): CA 60.060 60.060 60.572 -0.512 RESID 33 (V): CB 32.434 32.434 31.452 0.982 RESID 33 (V): H 7.404 7.404 7.357 0.047 RESID 34 (A): N 124.530 124.530 124.812 -0.282 RESID 34 (A): HA 3.016 3.016 3.527 -0.511 RESID 34 (A): CA 55.264 55.264 54.771 0.493 RESID 34 (A): CB 19.394 19.394 17.755 1.639 RESID 34 (A): H 6.714 6.714 7.577 -0.863 RESID 35 (S): N 110.547 110.547 113.285 -2.738 RESID 35 (S): HA 4.324 4.324 4.191 0.133 RESID 35 (S): CA 60.456 60.456 61.444 -0.988 RESID 35 (S): CB 62.536 62.536 62.715 -0.179 RESID 35 (S): H 8.121 8.121 8.427 -0.306 RESID 36 (E): N 119.216 119.216 117.989 1.227 RESID 36 (E): HA 4.273 4.273 4.380 -0.107 RESID 36 (E): CA 55.787 55.787 54.902 0.885 RESID 36 (E): CB 29.085 29.085 29.025 0.060 RESID 36 (E): H 8.305 8.305 7.830 0.475 RESID 37 (Y): N 117.179 117.179 117.825 -0.646 RESID 37 (Y): HA 5.150 5.150 5.370 -0.220 RESID 37 (Y): CA 57.956 57.956 57.126 0.830 RESID 37 (Y): CB 44.240 44.240 42.858 1.382 RESID 37 (Y): H 7.922 7.922 7.776 0.146 RESID 38 (T): N 115.546 115.546 117.321 -1.775 RESID 38 (T): HA 4.843 4.843 4.825 0.018 RESID 38 (T): CA 60.454 60.454 60.519 -0.065 RESID 38 (T): CB 71.300 71.300 70.949 0.351 RESID 38 (T): H 9.483 9.483 9.262 0.221 RESID 39 (K): N 130.415 130.415 130.452 -0.037 RESID 39 (K): HA 3.883 3.883 3.796 0.087 RESID 39 (K): CA 57.615 57.615 56.587 1.028 RESID 39 (K): CB 32.590 32.590 32.267 0.323 RESID 39 (K): H 9.290 9.290 8.804 0.486 RESID 40 (I): N 122.004 122.004 121.839 0.165 RESID 40 (I): HA 4.558 4.558 4.462 0.096 RESID 40 (I): CA 61.052 61.052 60.430 0.622 RESID 40 (I): CB 39.357 39.357 38.752 0.605 RESID 40 (I): H 8.819 8.819 8.436 0.383 RESID 41 (G): N 107.582 107.582 108.516 -0.934 RESID 41 (G): CA 45.206 45.206 45.462 -0.256 RESID 41 (G): H 7.136 7.136 7.263 -0.127 RESID 42 (T): N 115.052 115.052 115.845 -0.793 RESID 42 (T): HA 5.237 5.237 4.984 0.253 RESID 42 (T): CA 60.959 60.959 61.593 -0.634 RESID 42 (T): CB 72.255 72.255 70.248 2.007 RESID 42 (T): H 8.218 8.218 8.216 0.002 RESID 43 (I): N 118.029 118.029 122.260 -4.231 RESID 43 (I): HA 4.787 4.787 4.791 -0.004 RESID 43 (I): CA 59.552 59.552 59.146 0.406 RESID 43 (I): CB 42.701 42.701 40.975 1.726 RESID 43 (I): H 9.129 9.129 8.817 0.312 RESID 44 (S): N 113.484 113.484 116.976 -3.492 RESID 44 (S): HA 5.252 5.252 5.197 0.055 RESID 44 (S): CA 56.792 56.792 56.250 0.542 RESID 44 (S): CB 66.063 66.063 65.850 0.213 RESID 44 (S): H 8.335 8.335 8.320 0.015 RESID 45 (T): N 113.454 113.454 113.808 -0.354 RESID 45 (T): HA 4.555 4.555 4.867 -0.312 RESID 45 (T): CA 60.871 60.871 61.687 -0.816 RESID 45 (T): CB 70.060 70.060 69.648 0.412 RESID 45 (T): H 8.375 8.375 8.239 0.136 RESID 46 (T): N 117.848 117.848 114.817 3.031 RESID 46 (T): HA 4.401 4.401 4.149 0.252 RESID 46 (T): CA 62.097 62.097 64.383 -2.286 RESID 46 (T): CB 69.387 69.387 68.993 0.394 RESID 46 (T): H 8.542 8.542 8.640 -0.098 RESID 47 (G): N 111.660 111.660 107.522 4.138 RESID 47 (G): CA 44.883 44.883 44.792 0.091 RESID 47 (G): H 8.325 8.325 7.423 0.902 RESID 48 (E): N 120.153 120.153 120.880 -0.727 RESID 48 (E): HA 4.396 4.396 4.250 0.146 RESID 48 (E): CA 55.704 55.704 57.026 -1.322 RESID 48 (E): CB 29.594 29.594 28.660 0.934 RESID 48 (E): H 8.437 8.437 8.451 -0.014 RESID 49 (M): N 120.146 120.146 125.014 -4.868 RESID 49 (M): HA 4.696 4.696 4.668 0.028 RESID 49 (M): CA 55.028 55.028 53.852 1.177 RESID 49 (M): CB 36.079 36.079 35.922 0.157 RESID 49 (M): H 8.390 8.390 8.245 0.145 RESID 50 (S): N 118.105 118.105 116.511 1.594 RESID 50 (S): HA 4.780 4.780 4.518 0.262 RESID 50 (S): CA 56.822 56.822 57.258 -0.436 RESID 50 (S): CB 62.631 62.631 62.785 -0.154 RESID 50 (S): H 9.023 9.023 8.409 0.614 RESID 51 (P): HA 4.241 4.241 4.153 0.088 RESID 51 (P): CA 66.078 66.078 65.418 0.660 RESID 51 (P): CB 32.007 32.007 31.638 0.369 RESID 52 (L): N 117.624 117.624 117.314 0.310 RESID 52 (L): HA 4.112 4.112 4.125 -0.013 RESID 52 (L): CA 57.948 57.948 57.744 0.204 RESID 52 (L): CB 41.592 41.592 40.517 1.075 RESID 52 (L): H 8.169 8.169 8.133 0.036 RESID 53 (D): N 120.042 120.042 119.927 0.115 RESID 53 (D): HA 4.422 4.422 4.376 0.046 RESID 53 (D): CA 56.748 56.748 57.716 -0.968 RESID 53 (D): CB 39.840 39.840 40.266 -0.426 RESID 53 (D): H 7.515 7.515 7.910 -0.395 RESID 54 (A): N 123.542 123.542 123.344 0.198 RESID 54 (A): HA 4.210 4.210 3.973 0.237 RESID 54 (A): CA 54.800 54.800 55.141 -0.341 RESID 54 (A): CB 18.442 18.442 18.540 -0.098 RESID 54 (A): H 8.806 8.806 8.078 0.728 RESID 55 (R): N 117.281 117.281 118.784 -1.503 RESID 55 (R): HA 3.742 3.742 3.940 -0.198 RESID 55 (R): CA 60.301 60.301 59.862 0.439 RESID 55 (R): CB 30.267 30.267 30.101 0.166 RESID 55 (R): H 7.869 7.869 8.188 -0.319 RESID 56 (E): N 116.048 116.048 118.122 -2.074 RESID 56 (E): HA 4.009 4.009 4.023 -0.014 RESID 56 (E): CA 58.840 58.840 58.893 -0.053 RESID 56 (E): CB 28.690 28.690 28.901 -0.211 RESID 56 (E): H 7.638 7.638 8.112 -0.474 RESID 57 (D): N 120.238 120.238 121.032 -0.794 RESID 57 (D): HA 4.384 4.384 4.418 -0.034 RESID 57 (D): CA 57.474 57.474 57.277 0.197 RESID 57 (D): CB 42.532 42.532 40.881 1.651 RESID 57 (D): H 8.126 8.126 7.785 0.341 RESID 58 (L): N 117.410 117.410 119.250 -1.840 RESID 58 (L): HA 3.861 3.861 3.951 -0.090 RESID 58 (L): CA 57.596 57.596 58.027 -0.431 RESID 58 (L): CB 41.614 41.614 41.917 -0.303 RESID 58 (L): H 8.172 8.172 7.837 0.335 RESID 59 (I): N 118.841 118.841 119.968 -1.127 RESID 59 (I): HA 3.303 3.303 3.487 -0.184 RESID 59 (I): CA 65.757 65.757 65.880 -0.123 RESID 59 (I): CB 37.563 37.563 37.593 -0.030 RESID 59 (I): H 8.028 8.028 8.594 -0.566 RESID 60 (K): N 119.525 119.525 120.239 -0.714 RESID 60 (K): HA 4.094 4.094 3.912 0.182 RESID 60 (K): CA 59.753 59.753 60.066 -0.313 RESID 60 (K): CB 32.135 32.135 32.314 -0.179 RESID 60 (K): H 7.895 7.895 8.064 -0.169 RESID 61 (K): N 119.257 119.257 117.861 1.396 RESID 61 (K): HA 3.987 3.987 4.169 -0.182 RESID 61 (K): CA 59.274 59.274 59.180 0.094 RESID 61 (K): CB 33.544 33.544 32.470 1.074 RESID 61 (K): H 8.086 8.086 7.993 0.093 RESID 62 (A): N 122.326 122.326 122.751 -0.425 RESID 62 (A): HA 3.773 3.773 4.087 -0.314 RESID 62 (A): CA 55.037 55.037 55.035 0.002 RESID 62 (A): CB 19.102 19.102 18.207 0.895 RESID 62 (A): H 8.489 8.489 8.089 0.400 RESID 63 (D): N 120.381 120.381 119.457 0.924 RESID 63 (D): HA 4.595 4.595 4.327 0.268 RESID 63 (D): CA 57.080 57.080 57.508 -0.428 RESID 63 (D): CB 39.029 39.029 41.091 -2.062 RESID 63 (D): H 8.855 8.855 8.215 0.640 RESID 64 (E): N 121.428 121.428 118.688 2.740 RESID 64 (E): HA 4.077 4.077 4.090 -0.013 RESID 64 (E): CA 58.895 58.895 58.612 0.283 RESID 64 (E): CB 29.124 29.124 29.800 -0.676 RESID 64 (E): H 8.053 8.053 7.854 0.199 RESID 65 (K): N 115.778 115.778 116.484 -0.706 RESID 65 (K): HA 4.320 4.320 4.293 0.027 RESID 65 (K): CA 54.830 54.830 55.546 -0.716 RESID 65 (K): CB 33.019 33.019 32.195 0.824 RESID 65 (K): H 7.186 7.186 7.627 -0.441 RESID 66 (G): N 107.578 107.578 108.525 -0.947 RESID 66 (G): CA 45.822 45.822 45.305 0.517 RESID 66 (G): H 7.873 7.873 7.587 0.286 RESID 67 (A): N 119.025 119.025 122.655 -3.630 RESID 67 (A): HA 4.022 4.022 4.636 -0.614 RESID 67 (A): CA 51.699 51.699 50.529 1.170 RESID 67 (A): CB 21.210 21.210 21.644 -0.434 RESID 67 (A): H 7.927 7.927 7.846 0.081 RESID 68 (D): N 116.686 116.686 123.410 -6.724 RESID 68 (D): HA 5.071 5.071 4.644 0.427 RESID 68 (D): CA 56.601 56.601 57.330 -0.729 RESID 68 (D): CB 45.008 45.008 41.975 3.033 RESID 68 (D): H 8.793 8.793 8.384 0.409 RESID 69 (V): N 118.623 118.623 117.641 0.982 RESID 69 (V): HA 5.130 5.130 4.559 0.571 RESID 69 (V): CA 60.430 60.430 60.251 0.179 RESID 69 (V): CB 37.603 37.603 34.074 3.529 RESID 69 (V): H 8.076 8.076 8.010 0.066 RESID 70 (V): N 127.358 127.358 127.579 -0.221 RESID 70 (V): HA 4.560 4.560 4.220 0.340 RESID 70 (V): CA 59.943 59.943 61.456 -1.514 RESID 70 (V): CB 34.433 34.433 32.228 2.205 RESID 70 (V): H 8.724 8.724 8.837 -0.113 RESID 71 (V): N 126.739 126.739 128.535 -1.796 RESID 71 (V): HA 4.556 4.556 4.556 -0.000 RESID 71 (V): CA 60.852 60.852 60.601 0.251 RESID 71 (V): CB 34.062 34.062 32.124 1.938 RESID 71 (V): H 8.891 8.891 8.709 0.182 RESID 72 (L): N 127.581 127.581 129.256 -1.675 RESID 72 (L): HA 4.448 4.448 4.248 0.200 RESID 72 (L): CA 55.720 55.720 55.546 0.174 RESID 72 (L): CB 41.631 41.631 40.061 1.570 RESID 72 (L): H 8.802 8.802 8.534 0.268 RESID 73 (T): N 114.207 114.207 119.752 -5.545 RESID 73 (T): HA 4.420 4.420 4.257 0.163 RESID 73 (T): CA 61.516 61.516 63.193 -1.677 RESID 73 (T): CB 69.462 69.462 69.267 0.195 RESID 73 (T): H 8.631 8.631 8.242 0.389 RESID 74 (S): N 116.164 116.164 119.745 -3.581 RESID 74 (S): HA 4.542 4.542 4.440 0.102 RESID 74 (S): CA 58.066 58.066 59.125 -1.059 RESID 74 (S): CB 63.962 63.962 62.858 1.104 RESID 74 (S): H 8.137 8.137 7.572 0.565 RESID 75 (G): N 110.048 110.048 113.831 -3.783 RESID 75 (G): CA 45.284 45.284 44.919 0.365 RESID 75 (G): H 8.574 8.574 8.480 0.094 RESID 76 (Q): N 119.520 119.520 123.914 -4.394 RESID 76 (Q): HA 4.499 4.499 4.101 0.398 RESID 76 (Q): CA 55.969 55.969 55.693 0.276 RESID 76 (Q): CB 29.761 29.761 28.452 1.309 RESID 76 (Q): H 8.393 8.393 7.883 0.510 RESID 77 (T): N 113.213 113.213 121.863 -8.650 RESID 77 (T): HA 4.432 4.432 4.318 0.114 RESID 77 (T): CA 61.408 61.408 61.643 -0.235 RESID 77 (T): CB 69.786 69.786 69.247 0.539 RESID 77 (T): H 8.105 8.105 8.349 -0.244 RESID 78 (E): N 120.912 120.912 120.758 0.154 RESID 78 (E): HA 4.248 4.248 3.917 0.331 RESID 78 (E): CA 56.990 56.990 59.035 -2.045 RESID 78 (E): CB 29.789 29.789 27.831 1.958 RESID 78 (E): H 8.454 8.454 8.487 -0.033 RESID 79 (N): N 117.094 117.094 119.318 -2.224 RESID 79 (N): HA 4.605 4.605 4.487 0.118 RESID 79 (N): CA 53.760 53.760 55.235 -1.475 RESID 79 (N): CB 38.731 38.731 39.196 -0.465 RESID 79 (N): H 8.329 8.329 8.039 0.290 RESID 80 (K): N 118.942 118.942 119.417 -0.475 RESID 80 (K): HA 4.307 4.307 4.412 -0.105 RESID 80 (K): CA 56.116 56.116 56.057 0.059 RESID 80 (K): CB 33.378 33.378 32.878 0.500 RESID 80 (K): H 7.910 7.910 7.914 -0.004 RESID 81 (I): N 119.677 119.677 120.770 -1.093 RESID 81 (I): HA 4.306 4.306 4.561 -0.255 RESID 81 (I): CA 60.526 60.526 59.864 0.662 RESID 81 (I): CB 40.050 40.050 40.147 -0.097 RESID 81 (I): H 8.341 8.341 8.175 0.166 RESID 82 (H): N 121.812 121.812 119.817 1.995 RESID 82 (H): HA 4.776 4.776 4.694 0.082 RESID 82 (H): CA 54.684 54.684 57.021 -2.337 RESID 82 (H): CB 28.930 28.930 31.613 -2.683 RESID 82 (H): H 8.472 8.472 9.031 -0.559 RESID 83 (G): N 111.641 111.641 107.965 3.676 RESID 83 (G): CA 45.124 45.124 44.824 0.300 RESID 83 (G): H 8.334 8.334 7.885 0.449 RESID 84 (T): N 112.460 112.460 113.324 -0.864 RESID 84 (T): HA 5.037 5.037 5.353 -0.316 RESID 84 (T): CA 60.301 60.301 59.817 0.484 RESID 84 (T): CB 72.048 72.048 71.026 1.022 RESID 84 (T): H 8.125 8.125 8.108 0.017 RESID 85 (A): N 122.513 122.513 124.670 -2.157 RESID 85 (A): HA 4.959 4.959 4.936 0.023 RESID 85 (A): CA 51.270 51.270 51.156 0.114 RESID 85 (A): CB 23.843 23.843 22.661 1.182 RESID 85 (A): H 8.841 8.841 8.859 -0.018 RESID 86 (D): N 121.651 121.651 125.379 -3.728 RESID 86 (D): HA 5.198 5.198 4.949 0.249 RESID 86 (D): CA 53.477 53.477 54.480 -1.004 RESID 86 (D): CB 43.329 43.329 41.495 1.834 RESID 86 (D): H 8.506 8.506 8.370 0.136 RESID 87 (I): N 111.376 111.376 118.653 -7.277 RESID 87 (I): HA 5.379 5.379 5.221 0.158 RESID 87 (I): CA 58.189 58.189 59.782 -1.593 RESID 87 (I): CB 41.389 41.389 39.685 1.704 RESID 87 (I): H 7.966 7.966 8.483 -0.517 RESID 88 (Y): N 118.138 118.138 125.310 -7.172 RESID 88 (Y): HA 5.443 5.443 5.262 0.181 RESID 88 (Y): CA 57.017 57.017 56.326 0.691 RESID 88 (Y): CB 44.174 44.174 43.069 1.105 RESID 88 (Y): H 8.754 8.754 9.006 -0.252 RESID 89 (K): N 123.705 123.705 121.252 2.453 RESID 89 (K): HA 5.177 5.177 5.006 0.171 RESID 89 (K): CA 54.466 54.466 54.413 0.053 RESID 89 (K): CB 37.138 37.138 34.759 2.379 RESID 89 (K): H 9.595 9.595 8.940 0.655 RESID 90 (K): N 129.328 129.328 127.116 2.212 RESID 90 (K): HA 3.820 3.820 4.164 -0.344 RESID 90 (K): CA 57.666 57.666 56.612 1.054 RESID 90 (K): CB 32.827 32.827 32.832 -0.005 RESID 90 (K): H 10.195 10.195 8.822 1.373 RESID 91 (K): N 126.034 126.034 127.985 -1.951 RESID 91 (K): HA 4.110 4.110 4.116 -0.006 RESID 91 (K): CA 57.325 57.325 56.223 1.102 RESID 91 (K): CB 33.325 33.325 32.415 0.910 RESID 91 (K): H 8.459 8.459 7.973 0.486 RESID 92 (L): N 123.360 123.360 125.728 -2.368 RESID 92 (L): HA 4.285 4.285 4.304 -0.019 RESID 92 (L): CA 54.817 54.817 54.718 0.099 RESID 92 (L): CB 42.315 42.315 42.264 0.051 RESID 92 (L): H 8.266 8.266 8.338 -0.072 RESID 93 (E): N 121.993 121.993 125.848 -3.855 RESID 93 (E): HA 4.224 4.224 4.414 -0.190 RESID 93 (E): CA 55.832 55.832 56.082 -0.250 RESID 93 (E): CB 30.425 30.425 30.530 -0.105 RESID 93 (E): H 8.311 8.311 8.802 -0.491 RESID 94 (H): N 119.802 119.802 115.067 4.735 RESID 94 (H): HA 4.636 4.636 4.859 -0.223 RESID 94 (H): CA 55.059 55.059 55.572 -0.513 RESID 94 (H): CB 29.131 29.131 29.662 -0.531 RESID 94 (H): H 8.567 8.567 8.659 -0.092 RESID 95 (H): N 119.430 119.430 118.542 0.888 RESID 95 (H): HA 4.637 4.637 4.489 0.148 RESID 95 (H): CA 55.174 55.174 55.763 -0.589 RESID 95 (H): CB 29.082 29.082 32.509 -3.427 RESID 95 (H): H 8.600 8.600 8.021 0.579 N HA C CA CB H RESID 24 (I): -2.168 0.226 0.315 -0.636 0.922 0.068 RESID 25 (M): -0.611 -0.087 1.758 1.540 0.664 -0.090 RESID 26 (K): 2.616 -0.218 0.893 1.808 -1.780 0.643 RESID 27 (K): 0.749 -0.103 -1.222 0.851 0.107 0.434 RESID 28 (T): -6.422 0.087 ----- -2.355 -0.406 -0.306 RESID 29 (D): -1.948 0.193 ----- 0.160 0.762 -0.934 RESID 30 (F): 2.835 -0.096 ----- -0.105 -0.438 0.556 RESID 31 (D): -2.318 -0.042 ----- -0.509 -0.675 0.291 RESID 32 (K): -4.267 0.116 ----- -0.365 0.695 -0.898 RESID 33 (V): -2.289 0.258 ----- -0.512 0.982 0.047 RESID 34 (A): -0.282 -0.511 ----- 0.493 1.639 -0.863 RESID 35 (S): -2.738 0.133 ----- -0.988 -0.179 -0.306 RESID 36 (E): 1.227 -0.107 ----- 0.885 0.060 0.475 RESID 37 (Y): -0.646 -0.220 ----- 0.830 1.382 0.146 RESID 38 (T): -1.775 0.018 ----- -0.065 0.351 0.221 RESID 39 (K): -0.037 0.087 ----- 1.028 0.323 0.486 RESID 40 (I): 0.165 0.096 ----- 0.622 0.605 0.383 RESID 41 (G): -0.934 ----- ----- -0.256 ----- -0.127 RESID 42 (T): -0.793 0.253 ----- -0.634 2.007 0.002 RESID 43 (I): -4.231 -0.004 ----- 0.406 1.726 0.312 RESID 44 (S): -3.492 0.055 ----- 0.542 0.213 0.015 RESID 45 (T): -0.354 -0.312 ----- -0.816 0.412 0.136 RESID 46 (T): 3.031 0.252 ----- -2.286 0.394 -0.098 RESID 47 (G): 4.138 ----- ----- 0.091 ----- 0.902 RESID 48 (E): -0.727 0.146 ----- -1.322 0.934 -0.014 RESID 49 (M): -4.868 0.028 ----- 1.177 0.157 0.145 RESID 50 (S): 1.594 0.262 ----- -0.436 -0.154 0.614 RESID 51 (P): ----- 0.088 ----- 0.660 0.369 ----- RESID 52 (L): 0.310 -0.013 ----- 0.204 1.075 0.036 RESID 53 (D): 0.115 0.046 ----- -0.968 -0.426 -0.395 RESID 54 (A): 0.198 0.237 ----- -0.341 -0.098 0.728 RESID 55 (R): -1.503 -0.198 ----- 0.439 0.166 -0.319 RESID 56 (E): -2.074 -0.014 ----- -0.053 -0.211 -0.474 RESID 57 (D): -0.794 -0.034 ----- 0.197 1.651 0.341 RESID 58 (L): -1.840 -0.090 ----- -0.431 -0.303 0.335 RESID 59 (I): -1.127 -0.184 ----- -0.123 -0.030 -0.566 RESID 60 (K): -0.714 0.182 ----- -0.313 -0.179 -0.169 RESID 61 (K): 1.396 -0.182 ----- 0.094 1.074 0.093 RESID 62 (A): -0.425 -0.314 ----- 0.002 0.895 0.400 RESID 63 (D): 0.924 0.268 ----- -0.428 -2.062 0.640 RESID 64 (E): 2.740 -0.013 ----- 0.283 -0.676 0.199 RESID 65 (K): -0.706 0.027 ----- -0.716 0.824 -0.441 RESID 66 (G): -0.947 ----- ----- 0.517 ----- 0.286 RESID 67 (A): -3.630 -0.614 ----- 1.170 -0.434 0.081 RESID 68 (D): -6.724 0.427 ----- -0.729 3.033 0.409 RESID 69 (V): 0.982 0.571 ----- 0.179 3.529 0.066 RESID 70 (V): -0.221 0.340 ----- -1.514 2.205 -0.113 RESID 71 (V): -1.796 -0.000 ----- 0.251 1.938 0.182 RESID 72 (L): -1.675 0.200 ----- 0.174 1.570 0.268 RESID 73 (T): -5.545 0.163 ----- -1.677 0.195 0.389 RESID 74 (S): -3.581 0.102 ----- -1.059 1.104 0.565 RESID 75 (G): -3.783 ----- ----- 0.365 ----- 0.094 RESID 76 (Q): -4.394 0.398 ----- 0.276 1.309 0.510 RESID 77 (T): -8.650 0.114 ----- -0.235 0.539 -0.244 RESID 78 (E): 0.154 0.331 ----- -2.045 1.958 -0.033 RESID 79 (N): -2.224 0.118 ----- -1.475 -0.465 0.290 RESID 80 (K): -0.475 -0.105 ----- 0.059 0.500 -0.004 RESID 81 (I): -1.093 -0.255 ----- 0.662 -0.097 0.166 RESID 82 (H): 1.995 0.082 ----- -2.337 -2.683 -0.559 RESID 83 (G): 3.676 ----- ----- 0.300 ----- 0.449 RESID 84 (T): -0.864 -0.316 ----- 0.484 1.022 0.017 RESID 85 (A): -2.157 0.023 ----- 0.114 1.182 -0.018 RESID 86 (D): -3.728 0.249 ----- -1.004 1.834 0.136 RESID 87 (I): -7.277 0.158 ----- -1.593 1.704 -0.517 RESID 88 (Y): -7.172 0.181 ----- 0.691 1.105 -0.252 RESID 89 (K): 2.453 0.171 ----- 0.053 2.379 0.655 RESID 90 (K): 2.212 -0.344 ----- 1.054 -0.005 1.373 RESID 91 (K): -1.951 -0.006 ----- 1.102 0.910 0.486 RESID 92 (L): -2.368 -0.019 ----- 0.099 0.051 -0.072 RESID 93 (E): -3.855 -0.190 ----- -0.250 -0.105 -0.491 RESID 94 (H): 4.735 -0.223 ----- -0.513 -0.531 -0.092 RESID 95 (H): 0.888 0.148 ----- -0.589 -3.427 0.579 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 72 Average Difference: 1.252 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 78 Average Difference: -0.052 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 5 Average Difference: -0.147 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 73 Average Difference: 0.134 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 68 Average Difference: -0.504 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 72 Average Difference: -0.092 +/- 0.430 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 118.271 -0.442 RESID 23 (E): HA 4.713 4.713 4.590 0.123 RESID 23 (E): C 174.825 174.825 174.857 -0.032 RESID 23 (E): CA 54.363 54.363 54.867 -0.504 RESID 23 (E): CB 32.640 32.640 32.628 0.012 RESID 23 (E): H 7.921 7.921 8.608 -0.687 RESID 24 (I): N 123.913 123.913 124.112 -0.199 RESID 24 (I): HA 4.871 4.871 4.750 0.121 RESID 24 (I): C 176.427 176.427 175.838 0.589 RESID 24 (I): CA 60.288 60.288 60.724 -0.436 RESID 24 (I): CB 38.258 38.258 37.908 0.350 RESID 24 (I): H 8.873 8.873 8.669 0.204 RESID 25 (M): N 127.256 127.256 125.098 2.158 RESID 25 (M): HA 4.761 4.761 4.799 -0.038 RESID 25 (M): C 175.735 175.735 174.575 1.160 RESID 25 (M): CA 54.339 54.339 53.941 0.398 RESID 25 (M): CB 37.347 37.347 37.524 -0.177 RESID 25 (M): H 8.727 8.727 8.756 -0.029 RESID 26 (K): N 123.671 123.671 120.026 3.645 RESID 26 (K): HA 4.315 4.315 4.336 -0.021 RESID 26 (K): C 178.259 178.259 177.709 0.550 RESID 26 (K): CA 56.725 56.725 56.431 0.294 RESID 26 (K): CB 32.963 32.963 33.050 -0.087 RESID 26 (K): H 9.189 9.189 8.501 0.688 RESID 27 (K): N 126.369 126.369 123.417 2.952 RESID 27 (K): HA 3.864 3.864 4.009 -0.145 RESID 27 (K): C 177.241 177.241 178.407 -1.166 RESID 27 (K): CA 60.587 60.587 59.782 0.805 RESID 27 (K): CB 32.359 32.359 32.072 0.287 RESID 27 (K): H 8.871 8.871 8.344 0.527 RESID 28 (T): N 107.099 107.099 113.141 -6.042 RESID 28 (T): HA 4.135 4.135 3.980 0.155 RESID 28 (T): CA 64.757 64.757 67.229 -2.472 RESID 28 (T): CB 68.084 68.084 68.215 -0.131 RESID 28 (T): H 8.110 8.110 8.374 -0.264 RESID 29 (D): N 119.543 119.543 119.976 -0.433 RESID 29 (D): HA 4.586 4.586 4.442 0.144 RESID 29 (D): CA 56.656 56.656 56.660 -0.004 RESID 29 (D): CB 40.727 40.727 40.616 0.111 RESID 29 (D): H 6.779 6.779 8.200 -1.421 RESID 30 (F): N 123.437 123.437 121.149 2.288 RESID 30 (F): HA 3.936 3.936 4.013 -0.077 RESID 30 (F): CA 60.862 60.862 60.640 0.222 RESID 30 (F): CB 39.030 39.030 39.034 -0.004 RESID 30 (F): H 8.633 8.633 8.130 0.503 RESID 31 (D): N 117.040 117.040 118.332 -1.292 RESID 31 (D): HA 4.150 4.150 3.986 0.164 RESID 31 (D): CA 57.075 57.075 56.915 0.160 RESID 31 (D): CB 39.986 39.986 39.806 0.180 RESID 31 (D): H 8.650 8.650 8.356 0.294 RESID 32 (K): N 114.800 114.800 118.082 -3.282 RESID 32 (K): HA 4.114 4.114 3.920 0.194 RESID 32 (K): CA 58.387 58.387 58.719 -0.332 RESID 32 (K): CB 33.255 33.255 32.489 0.766 RESID 32 (K): H 6.927 6.927 7.430 -0.503 RESID 33 (V): N 109.380 109.380 110.747 -1.367 RESID 33 (V): HA 4.619 4.619 4.319 0.300 RESID 33 (V): CA 60.060 60.060 60.912 -0.852 RESID 33 (V): CB 32.434 32.434 31.469 0.965 RESID 33 (V): H 7.404 7.404 7.393 0.011 RESID 34 (A): N 124.530 124.530 124.728 -0.198 RESID 34 (A): HA 3.016 3.016 3.561 -0.545 RESID 34 (A): CA 55.264 55.264 54.587 0.677 RESID 34 (A): CB 19.394 19.394 17.692 1.702 RESID 34 (A): H 6.714 6.714 7.312 -0.598 RESID 35 (S): N 110.547 110.547 113.093 -2.546 RESID 35 (S): HA 4.324 4.324 4.189 0.135 RESID 35 (S): CA 60.456 60.456 60.968 -0.512 RESID 35 (S): CB 62.536 62.536 63.214 -0.678 RESID 35 (S): H 8.121 8.121 8.224 -0.103 RESID 36 (E): N 119.216 119.216 117.748 1.468 RESID 36 (E): HA 4.273 4.273 4.771 -0.498 RESID 36 (E): CA 55.787 55.787 54.773 1.014 RESID 36 (E): CB 29.085 29.085 30.109 -1.024 RESID 36 (E): H 8.305 8.305 7.768 0.537 RESID 37 (Y): N 117.179 117.179 119.419 -2.240 RESID 37 (Y): HA 5.150 5.150 5.285 -0.135 RESID 37 (Y): CA 57.956 57.956 56.940 1.016 RESID 37 (Y): CB 44.240 44.240 42.629 1.611 RESID 37 (Y): H 7.922 7.922 8.014 -0.092 RESID 38 (T): N 115.546 115.546 115.653 -0.107 RESID 38 (T): HA 4.843 4.843 4.814 0.029 RESID 38 (T): CA 60.454 60.454 60.823 -0.369 RESID 38 (T): CB 71.300 71.300 70.460 0.840 RESID 38 (T): H 9.483 9.483 9.159 0.324 RESID 39 (K): N 130.415 130.415 129.951 0.464 RESID 39 (K): HA 3.883 3.883 3.646 0.237 RESID 39 (K): CA 57.615 57.615 56.589 1.026 RESID 39 (K): CB 32.590 32.590 31.813 0.777 RESID 39 (K): H 9.290 9.290 8.953 0.337 RESID 40 (I): N 122.004 122.004 122.079 -0.075 RESID 40 (I): HA 4.558 4.558 4.420 0.138 RESID 40 (I): CA 61.052 61.052 60.570 0.482 RESID 40 (I): CB 39.357 39.357 38.565 0.792 RESID 40 (I): H 8.819 8.819 8.327 0.492 RESID 41 (G): N 107.582 107.582 106.949 0.633 RESID 41 (G): CA 45.206 45.206 45.309 -0.103 RESID 41 (G): H 7.136 7.136 7.358 -0.222 RESID 42 (T): N 115.052 115.052 115.322 -0.270 RESID 42 (T): HA 5.237 5.237 4.910 0.327 RESID 42 (T): CA 60.959 60.959 61.568 -0.609 RESID 42 (T): CB 72.255 72.255 70.520 1.735 RESID 42 (T): H 8.218 8.218 8.233 -0.015 RESID 43 (I): N 118.029 118.029 122.174 -4.145 RESID 43 (I): HA 4.787 4.787 4.869 -0.082 RESID 43 (I): CA 59.552 59.552 59.171 0.381 RESID 43 (I): CB 42.701 42.701 41.025 1.676 RESID 43 (I): H 9.129 9.129 8.876 0.253 RESID 44 (S): N 113.484 113.484 116.525 -3.041 RESID 44 (S): HA 5.252 5.252 5.428 -0.176 RESID 44 (S): CA 56.792 56.792 56.953 -0.161 RESID 44 (S): CB 66.063 66.063 65.302 0.761 RESID 44 (S): H 8.335 8.335 8.325 0.010 RESID 45 (T): N 113.454 113.454 117.932 -4.478 RESID 45 (T): HA 4.555 4.555 4.490 0.065 RESID 45 (T): CA 60.871 60.871 61.766 -0.895 RESID 45 (T): CB 70.060 70.060 69.740 0.320 RESID 45 (T): H 8.375 8.375 8.305 0.070 RESID 46 (T): N 117.848 117.848 121.719 -3.871 RESID 46 (T): HA 4.401 4.401 4.162 0.239 RESID 46 (T): CA 62.097 62.097 63.628 -1.531 RESID 46 (T): CB 69.387 69.387 67.748 1.639 RESID 46 (T): H 8.542 8.542 8.601 -0.059 RESID 47 (G): N 111.660 111.660 115.837 -4.177 RESID 47 (G): CA 44.883 44.883 45.435 -0.552 RESID 47 (G): H 8.325 8.325 8.139 0.186 RESID 48 (E): N 120.153 120.153 122.965 -2.812 RESID 48 (E): HA 4.396 4.396 4.542 -0.146 RESID 48 (E): CA 55.704 55.704 55.732 -0.028 RESID 48 (E): CB 29.594 29.594 30.915 -1.321 RESID 48 (E): H 8.437 8.437 8.281 0.156 RESID 49 (M): N 120.146 120.146 119.757 0.389 RESID 49 (M): HA 4.696 4.696 4.616 0.080 RESID 49 (M): CA 55.028 55.028 54.669 0.360 RESID 49 (M): CB 36.079 36.079 34.589 1.490 RESID 49 (M): H 8.390 8.390 8.191 0.199 RESID 50 (S): N 118.105 118.105 115.472 2.633 RESID 50 (S): HA 4.780 4.780 4.759 0.021 RESID 50 (S): CA 56.822 56.822 56.431 0.391 RESID 50 (S): CB 62.631 62.631 63.109 -0.478 RESID 50 (S): H 9.023 9.023 8.382 0.641 RESID 51 (P): HA 4.241 4.241 4.265 -0.024 RESID 51 (P): CA 66.078 66.078 64.796 1.282 RESID 51 (P): CB 32.007 32.007 31.804 0.203 RESID 52 (L): N 117.624 117.624 119.794 -2.170 RESID 52 (L): HA 4.112 4.112 4.165 -0.053 RESID 52 (L): CA 57.948 57.948 57.960 -0.012 RESID 52 (L): CB 41.592 41.592 40.497 1.095 RESID 52 (L): H 8.169 8.169 8.168 0.001 RESID 53 (D): N 120.042 120.042 119.546 0.496 RESID 53 (D): HA 4.422 4.422 4.487 -0.065 RESID 53 (D): CA 56.748 56.748 57.874 -1.126 RESID 53 (D): CB 39.840 39.840 40.248 -0.408 RESID 53 (D): H 7.515 7.515 7.912 -0.397 RESID 54 (A): N 123.542 123.542 123.388 0.154 RESID 54 (A): HA 4.210 4.210 4.055 0.155 RESID 54 (A): CA 54.800 54.800 54.985 -0.185 RESID 54 (A): CB 18.442 18.442 18.504 -0.062 RESID 54 (A): H 8.806 8.806 8.265 0.541 RESID 55 (R): N 117.281 117.281 118.599 -1.318 RESID 55 (R): HA 3.742 3.742 3.962 -0.220 RESID 55 (R): CA 60.301 60.301 59.880 0.421 RESID 55 (R): CB 30.267 30.267 30.240 0.027 RESID 55 (R): H 7.869 7.869 8.040 -0.171 RESID 56 (E): N 116.048 116.048 119.031 -2.983 RESID 56 (E): HA 4.009 4.009 4.031 -0.022 RESID 56 (E): CA 58.840 58.840 59.257 -0.416 RESID 56 (E): CB 28.690 28.690 29.334 -0.644 RESID 56 (E): H 7.638 7.638 8.178 -0.540 RESID 57 (D): N 120.238 120.238 121.207 -0.969 RESID 57 (D): HA 4.384 4.384 4.430 -0.046 RESID 57 (D): CA 57.474 57.474 57.309 0.165 RESID 57 (D): CB 42.532 42.532 40.873 1.659 RESID 57 (D): H 8.126 8.126 8.014 0.112 RESID 58 (L): N 117.410 117.410 119.456 -2.046 RESID 58 (L): HA 3.861 3.861 3.926 -0.065 RESID 58 (L): CA 57.596 57.596 57.956 -0.360 RESID 58 (L): CB 41.614 41.614 41.946 -0.332 RESID 58 (L): H 8.172 8.172 8.006 0.166 RESID 59 (I): N 118.841 118.841 119.537 -0.696 RESID 59 (I): HA 3.303 3.303 3.484 -0.181 RESID 59 (I): CA 65.757 65.757 65.701 0.056 RESID 59 (I): CB 37.563 37.563 37.623 -0.060 RESID 59 (I): H 8.028 8.028 8.343 -0.315 RESID 60 (K): N 119.525 119.525 119.946 -0.421 RESID 60 (K): HA 4.094 4.094 3.887 0.207 RESID 60 (K): CA 59.753 59.753 59.903 -0.150 RESID 60 (K): CB 32.135 32.135 32.334 -0.199 RESID 60 (K): H 7.895 7.895 8.068 -0.173 RESID 61 (K): N 119.257 119.257 118.592 0.665 RESID 61 (K): HA 3.987 3.987 4.027 -0.040 RESID 61 (K): CA 59.274 59.274 59.297 -0.023 RESID 61 (K): CB 33.544 33.544 32.369 1.175 RESID 61 (K): H 8.086 8.086 8.019 0.067 RESID 62 (A): N 122.326 122.326 121.775 0.551 RESID 62 (A): HA 3.773 3.773 4.076 -0.303 RESID 62 (A): CA 55.037 55.037 55.005 0.032 RESID 62 (A): CB 19.102 19.102 18.145 0.957 RESID 62 (A): H 8.489 8.489 8.081 0.408 RESID 63 (D): N 120.381 120.381 118.814 1.567 RESID 63 (D): HA 4.595 4.595 4.404 0.191 RESID 63 (D): CA 57.080 57.080 57.028 0.052 RESID 63 (D): CB 39.029 39.029 41.164 -2.135 RESID 63 (D): H 8.855 8.855 8.122 0.733 RESID 64 (E): N 121.428 121.428 119.159 2.269 RESID 64 (E): HA 4.077 4.077 4.059 0.018 RESID 64 (E): CA 58.895 58.895 58.551 0.344 RESID 64 (E): CB 29.124 29.124 29.484 -0.360 RESID 64 (E): H 8.053 8.053 7.938 0.115 RESID 65 (K): N 115.778 115.778 115.805 -0.027 RESID 65 (K): HA 4.320 4.320 4.321 -0.001 RESID 65 (K): CA 54.830 54.830 55.662 -0.832 RESID 65 (K): CB 33.019 33.019 32.620 0.399 RESID 65 (K): H 7.186 7.186 7.833 -0.647 RESID 66 (G): N 107.578 107.578 106.276 1.302 RESID 66 (G): CA 45.822 45.822 45.175 0.647 RESID 66 (G): H 7.873 7.873 7.619 0.254 RESID 67 (A): N 119.025 119.025 122.323 -3.298 RESID 67 (A): HA 4.022 4.022 4.330 -0.308 RESID 67 (A): CA 51.699 51.699 51.158 0.541 RESID 67 (A): CB 21.210 21.210 20.187 1.023 RESID 67 (A): H 7.927 7.927 7.759 0.168 RESID 68 (D): N 116.686 116.686 124.011 -7.325 RESID 68 (D): HA 5.071 5.071 4.633 0.438 RESID 68 (D): CA 56.601 56.601 57.751 -1.150 RESID 68 (D): CB 45.008 45.008 41.708 3.300 RESID 68 (D): H 8.793 8.793 8.364 0.429 RESID 69 (V): N 118.623 118.623 117.569 1.054 RESID 69 (V): HA 5.130 5.130 4.669 0.461 RESID 69 (V): CA 60.430 60.430 60.312 0.118 RESID 69 (V): CB 37.603 37.603 34.097 3.506 RESID 69 (V): H 8.076 8.076 8.130 -0.054 RESID 70 (V): N 127.358 127.358 127.590 -0.232 RESID 70 (V): HA 4.560 4.560 4.146 0.414 RESID 70 (V): CA 59.943 59.943 61.717 -1.774 RESID 70 (V): CB 34.433 34.433 31.872 2.561 RESID 70 (V): H 8.724 8.724 8.953 -0.229 RESID 71 (V): N 126.739 126.739 128.225 -1.486 RESID 71 (V): HA 4.556 4.556 4.511 0.045 RESID 71 (V): CA 60.852 60.852 60.212 0.640 RESID 71 (V): CB 34.062 34.062 31.551 2.511 RESID 71 (V): H 8.891 8.891 8.608 0.283 RESID 72 (L): N 127.581 127.581 129.683 -2.102 RESID 72 (L): HA 4.448 4.448 4.283 0.165 RESID 72 (L): CA 55.720 55.720 55.519 0.201 RESID 72 (L): CB 41.631 41.631 40.433 1.198 RESID 72 (L): H 8.802 8.802 8.530 0.272 RESID 73 (T): N 114.207 114.207 115.589 -1.382 RESID 73 (T): HA 4.420 4.420 4.373 0.047 RESID 73 (T): CA 61.516 61.516 62.259 -0.743 RESID 73 (T): CB 69.462 69.462 69.409 0.053 RESID 73 (T): H 8.631 8.631 8.223 0.408 RESID 74 (S): N 116.164 116.164 120.295 -4.131 RESID 74 (S): HA 4.542 4.542 4.336 0.206 RESID 74 (S): CA 58.066 58.066 58.792 -0.726 RESID 74 (S): CB 63.962 63.962 62.385 1.577 RESID 74 (S): H 8.137 8.137 7.492 0.645 RESID 75 (G): N 110.048 110.048 112.473 -2.425 RESID 75 (G): CA 45.284 45.284 45.189 0.095 RESID 75 (G): H 8.574 8.574 8.278 0.296 RESID 76 (Q): N 119.520 119.520 123.932 -4.412 RESID 76 (Q): HA 4.499 4.499 4.100 0.399 RESID 76 (Q): CA 55.969 55.969 56.496 -0.527 RESID 76 (Q): CB 29.761 29.761 28.407 1.354 RESID 76 (Q): H 8.393 8.393 8.284 0.109 RESID 77 (T): N 113.213 113.213 122.174 -8.961 RESID 77 (T): HA 4.432 4.432 4.211 0.221 RESID 77 (T): CA 61.408 61.408 62.293 -0.885 RESID 77 (T): CB 69.786 69.786 69.051 0.735 RESID 77 (T): H 8.105 8.105 8.482 -0.377 RESID 78 (E): N 120.912 120.912 121.098 -0.186 RESID 78 (E): HA 4.248 4.248 3.843 0.405 RESID 78 (E): CA 56.990 56.990 59.220 -2.230 RESID 78 (E): CB 29.789 29.789 27.928 1.861 RESID 78 (E): H 8.454 8.454 8.466 -0.012 RESID 79 (N): N 117.094 117.094 119.542 -2.448 RESID 79 (N): HA 4.605 4.605 4.434 0.171 RESID 79 (N): CA 53.760 53.760 55.289 -1.530 RESID 79 (N): CB 38.731 38.731 38.790 -0.059 RESID 79 (N): H 8.329 8.329 8.149 0.180 RESID 80 (K): N 118.942 118.942 119.888 -0.946 RESID 80 (K): HA 4.307 4.307 4.394 -0.087 RESID 80 (K): CA 56.116 56.116 55.931 0.185 RESID 80 (K): CB 33.378 33.378 32.531 0.847 RESID 80 (K): H 7.910 7.910 7.794 0.116 RESID 81 (I): N 119.677 119.677 121.774 -2.097 RESID 81 (I): HA 4.306 4.306 4.478 -0.172 RESID 81 (I): CA 60.526 60.526 59.409 1.117 RESID 81 (I): CB 40.050 40.050 40.819 -0.769 RESID 81 (I): H 8.341 8.341 8.447 -0.106 RESID 82 (H): N 121.812 121.812 121.771 0.041 RESID 82 (H): HA 4.776 4.776 4.671 0.105 RESID 82 (H): CA 54.684 54.684 56.011 -1.327 RESID 82 (H): CB 28.930 28.930 30.206 -1.276 RESID 82 (H): H 8.472 8.472 8.386 0.086 RESID 83 (G): N 111.641 111.641 109.747 1.894 RESID 83 (G): CA 45.124 45.124 45.121 0.003 RESID 83 (G): H 8.334 8.334 7.939 0.395 RESID 84 (T): N 112.460 112.460 114.141 -1.681 RESID 84 (T): HA 5.037 5.037 5.169 -0.132 RESID 84 (T): CA 60.301 60.301 60.165 0.136 RESID 84 (T): CB 72.048 72.048 70.380 1.668 RESID 84 (T): H 8.125 8.125 8.074 0.051 RESID 85 (A): N 122.513 122.513 127.486 -4.973 RESID 85 (A): HA 4.959 4.959 5.168 -0.209 RESID 85 (A): CA 51.270 51.270 50.653 0.617 RESID 85 (A): CB 23.843 23.843 22.564 1.279 RESID 85 (A): H 8.841 8.841 8.914 -0.073 RESID 86 (D): N 121.651 121.651 125.275 -3.624 RESID 86 (D): HA 5.198 5.198 4.984 0.214 RESID 86 (D): CA 53.477 53.477 54.671 -1.194 RESID 86 (D): CB 43.329 43.329 42.746 0.583 RESID 86 (D): H 8.506 8.506 8.373 0.133 RESID 87 (I): N 111.376 111.376 117.853 -6.477 RESID 87 (I): HA 5.379 5.379 5.209 0.170 RESID 87 (I): CA 58.189 58.189 59.709 -1.520 RESID 87 (I): CB 41.389 41.389 39.877 1.512 RESID 87 (I): H 7.966 7.966 8.378 -0.412 RESID 88 (Y): N 118.138 118.138 124.960 -6.822 RESID 88 (Y): HA 5.443 5.443 5.500 -0.057 RESID 88 (Y): CA 57.017 57.017 56.336 0.681 RESID 88 (Y): CB 44.174 44.174 43.021 1.153 RESID 88 (Y): H 8.754 8.754 9.015 -0.261 RESID 89 (K): N 123.705 123.705 121.948 1.757 RESID 89 (K): HA 5.177 5.177 5.142 0.035 RESID 89 (K): CA 54.466 54.466 53.806 0.660 RESID 89 (K): CB 37.138 37.138 36.278 0.860 RESID 89 (K): H 9.595 9.595 8.955 0.640 RESID 90 (K): N 129.328 129.328 127.091 2.237 RESID 90 (K): HA 3.820 3.820 3.699 0.121 RESID 90 (K): CA 57.666 57.666 55.936 1.730 RESID 90 (K): CB 32.827 32.827 33.050 -0.223 RESID 90 (K): H 10.195 10.195 8.626 1.569 RESID 91 (K): N 126.034 126.034 127.783 -1.749 RESID 91 (K): HA 4.110 4.110 4.190 -0.080 RESID 91 (K): CA 57.325 57.325 56.505 0.820 RESID 91 (K): CB 33.325 33.325 31.061 2.264 RESID 91 (K): H 8.459 8.459 8.156 0.303 RESID 92 (L): N 123.360 123.360 120.434 2.926 RESID 92 (L): HA 4.285 4.285 3.925 0.360 RESID 92 (L): CA 54.817 54.817 54.802 0.015 RESID 92 (L): CB 42.315 42.315 41.753 0.562 RESID 92 (L): H 8.266 8.266 7.711 0.555 RESID 93 (E): N 121.993 121.993 121.691 0.302 RESID 93 (E): HA 4.224 4.224 4.456 -0.232 RESID 93 (E): CA 55.832 55.832 55.864 -0.032 RESID 93 (E): CB 30.425 30.425 28.662 1.763 RESID 93 (E): H 8.311 8.311 8.582 -0.271 RESID 94 (H): N 119.802 119.802 122.941 -3.139 RESID 94 (H): HA 4.636 4.636 4.466 0.170 RESID 94 (H): CA 55.059 55.059 55.459 -0.400 RESID 94 (H): CB 29.131 29.131 29.427 -0.296 RESID 94 (H): H 8.567 8.567 7.933 0.634 RESID 95 (H): N 119.430 119.430 126.281 -6.851 RESID 95 (H): HA 4.637 4.637 4.453 0.184 RESID 95 (H): CA 55.174 55.174 56.975 -1.801 RESID 95 (H): CB 29.082 29.082 29.392 -0.310 RESID 95 (H): H 8.600 8.600 8.952 -0.352 N HA C CA CB H RESID 24 (I): -0.199 0.121 0.589 -0.436 0.350 0.204 RESID 25 (M): 2.158 -0.038 1.160 0.398 -0.177 -0.029 RESID 26 (K): 3.645 -0.021 0.550 0.294 -0.087 0.688 RESID 27 (K): 2.952 -0.145 -1.166 0.805 0.287 0.527 RESID 28 (T): -6.042 0.155 ----- -2.472 -0.131 -0.264 RESID 29 (D): -0.433 0.144 ----- -0.004 0.111 -1.421 RESID 30 (F): 2.288 -0.077 ----- 0.222 -0.004 0.503 RESID 31 (D): -1.292 0.164 ----- 0.160 0.180 0.294 RESID 32 (K): -3.282 0.194 ----- -0.332 0.766 -0.503 RESID 33 (V): -1.367 0.300 ----- -0.852 0.965 0.011 RESID 34 (A): -0.198 -0.545 ----- 0.677 1.702 -0.598 RESID 35 (S): -2.546 0.135 ----- -0.512 -0.678 -0.103 RESID 36 (E): 1.468 -0.498 ----- 1.014 -1.024 0.537 RESID 37 (Y): -2.240 -0.135 ----- 1.016 1.611 -0.092 RESID 38 (T): -0.107 0.029 ----- -0.369 0.840 0.324 RESID 39 (K): 0.464 0.237 ----- 1.026 0.777 0.337 RESID 40 (I): -0.075 0.138 ----- 0.482 0.792 0.492 RESID 41 (G): 0.633 ----- ----- -0.103 ----- -0.222 RESID 42 (T): -0.270 0.327 ----- -0.609 1.735 -0.015 RESID 43 (I): -4.145 -0.082 ----- 0.381 1.676 0.253 RESID 44 (S): -3.041 -0.176 ----- -0.161 0.761 0.010 RESID 45 (T): -4.478 0.065 ----- -0.895 0.320 0.070 RESID 46 (T): -3.871 0.239 ----- -1.531 1.639 -0.059 RESID 47 (G): -4.177 ----- ----- -0.552 ----- 0.186 RESID 48 (E): -2.812 -0.146 ----- -0.028 -1.321 0.156 RESID 49 (M): 0.389 0.080 ----- 0.360 1.490 0.199 RESID 50 (S): 2.633 0.021 ----- 0.391 -0.478 0.641 RESID 51 (P): ----- -0.024 ----- 1.282 0.203 ----- RESID 52 (L): -2.170 -0.053 ----- -0.012 1.095 0.001 RESID 53 (D): 0.496 -0.065 ----- -1.126 -0.408 -0.397 RESID 54 (A): 0.154 0.155 ----- -0.185 -0.062 0.541 RESID 55 (R): -1.318 -0.220 ----- 0.421 0.027 -0.171 RESID 56 (E): -2.983 -0.022 ----- -0.416 -0.644 -0.540 RESID 57 (D): -0.969 -0.046 ----- 0.165 1.659 0.112 RESID 58 (L): -2.046 -0.065 ----- -0.360 -0.332 0.166 RESID 59 (I): -0.696 -0.181 ----- 0.056 -0.060 -0.315 RESID 60 (K): -0.421 0.207 ----- -0.150 -0.199 -0.173 RESID 61 (K): 0.665 -0.040 ----- -0.023 1.175 0.067 RESID 62 (A): 0.551 -0.303 ----- 0.032 0.957 0.408 RESID 63 (D): 1.567 0.191 ----- 0.052 -2.135 0.733 RESID 64 (E): 2.269 0.018 ----- 0.344 -0.360 0.115 RESID 65 (K): -0.027 -0.001 ----- -0.832 0.399 -0.647 RESID 66 (G): 1.302 ----- ----- 0.647 ----- 0.254 RESID 67 (A): -3.298 -0.308 ----- 0.541 1.023 0.168 RESID 68 (D): -7.325 0.438 ----- -1.150 3.300 0.429 RESID 69 (V): 1.054 0.461 ----- 0.118 3.506 -0.054 RESID 70 (V): -0.232 0.414 ----- -1.774 2.561 -0.229 RESID 71 (V): -1.486 0.045 ----- 0.640 2.511 0.283 RESID 72 (L): -2.102 0.165 ----- 0.201 1.198 0.272 RESID 73 (T): -1.382 0.047 ----- -0.743 0.053 0.408 RESID 74 (S): -4.131 0.206 ----- -0.726 1.577 0.645 RESID 75 (G): -2.425 ----- ----- 0.095 ----- 0.296 RESID 76 (Q): -4.412 0.399 ----- -0.527 1.354 0.109 RESID 77 (T): -8.961 0.221 ----- -0.885 0.735 -0.377 RESID 78 (E): -0.186 0.405 ----- -2.230 1.861 -0.012 RESID 79 (N): -2.448 0.171 ----- -1.530 -0.059 0.180 RESID 80 (K): -0.946 -0.087 ----- 0.185 0.847 0.116 RESID 81 (I): -2.097 -0.172 ----- 1.117 -0.769 -0.106 RESID 82 (H): 0.041 0.105 ----- -1.327 -1.276 0.086 RESID 83 (G): 1.894 ----- ----- 0.003 ----- 0.395 RESID 84 (T): -1.681 -0.132 ----- 0.136 1.668 0.051 RESID 85 (A): -4.973 -0.209 ----- 0.617 1.279 -0.073 RESID 86 (D): -3.624 0.214 ----- -1.194 0.583 0.133 RESID 87 (I): -6.477 0.170 ----- -1.520 1.512 -0.412 RESID 88 (Y): -6.822 -0.057 ----- 0.681 1.153 -0.261 RESID 89 (K): 1.757 0.035 ----- 0.660 0.860 0.640 RESID 90 (K): 2.237 0.121 ----- 1.730 -0.223 1.569 RESID 91 (K): -1.749 -0.080 ----- 0.820 2.264 0.303 RESID 92 (L): 2.926 0.360 ----- 0.015 0.562 0.555 RESID 93 (E): 0.302 -0.232 ----- -0.032 1.763 -0.271 RESID 94 (H): -3.139 0.170 ----- -0.400 -0.296 0.634 RESID 95 (H): -6.851 0.184 ----- -1.801 -0.310 -0.352 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 72 Average Difference: 1.313 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 78 Average Difference: -0.078 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.819 ppm Count: 5 Average Difference: -0.220 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 73 Average Difference: 0.144 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 68 Average Difference: -0.628 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 72 Average Difference: -0.093 +/- 0.425 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 123.018 -5.189 RESID 23 (E): HA 4.713 4.713 4.635 0.078 RESID 23 (E): C 174.825 174.825 175.630 -0.805 RESID 23 (E): CA 54.363 54.363 53.948 0.415 RESID 23 (E): CB 32.640 32.640 30.645 1.994 RESID 23 (E): H 7.921 7.921 8.368 -0.447 RESID 24 (I): N 123.913 123.913 127.343 -3.430 RESID 24 (I): HA 4.871 4.871 4.736 0.135 RESID 24 (I): C 176.427 176.427 176.077 0.350 RESID 24 (I): CA 60.288 60.288 60.314 -0.026 RESID 24 (I): CB 38.258 38.258 36.565 1.693 RESID 24 (I): H 8.873 8.873 8.836 0.037 RESID 25 (M): N 127.256 127.256 127.064 0.192 RESID 25 (M): HA 4.761 4.761 4.817 -0.056 RESID 25 (M): C 175.735 175.735 174.771 0.964 RESID 25 (M): CA 54.339 54.339 54.177 0.162 RESID 25 (M): CB 37.347 37.347 36.109 1.238 RESID 25 (M): H 8.727 8.727 8.711 0.016 RESID 26 (K): N 123.671 123.671 119.403 4.268 RESID 26 (K): HA 4.315 4.315 4.571 -0.256 RESID 26 (K): C 178.259 178.259 177.762 0.497 RESID 26 (K): CA 56.725 56.725 55.083 1.643 RESID 26 (K): CB 32.963 32.963 34.639 -1.676 RESID 26 (K): H 9.189 9.189 8.491 0.698 RESID 27 (K): N 126.369 126.369 121.575 4.794 RESID 27 (K): HA 3.864 3.864 4.101 -0.237 RESID 27 (K): C 177.241 177.241 178.762 -1.521 RESID 27 (K): CA 60.587 60.587 60.059 0.528 RESID 27 (K): CB 32.359 32.359 32.154 0.205 RESID 27 (K): H 8.871 8.871 8.284 0.587 RESID 28 (T): N 107.099 107.099 113.194 -6.095 RESID 28 (T): HA 4.135 4.135 4.106 0.029 RESID 28 (T): CA 64.757 64.757 66.260 -1.502 RESID 28 (T): CB 68.084 68.084 68.030 0.054 RESID 28 (T): H 8.110 8.110 8.463 -0.353 RESID 29 (D): N 119.543 119.543 120.060 -0.517 RESID 29 (D): HA 4.586 4.586 4.581 0.005 RESID 29 (D): CA 56.656 56.656 56.564 0.092 RESID 29 (D): CB 40.727 40.727 41.116 -0.389 RESID 29 (D): H 6.779 6.779 7.672 -0.893 RESID 30 (F): N 123.437 123.437 122.263 1.174 RESID 30 (F): HA 3.936 3.936 4.171 -0.235 RESID 30 (F): CA 60.862 60.862 60.656 0.206 RESID 30 (F): CB 39.030 39.030 39.223 -0.193 RESID 30 (F): H 8.633 8.633 8.156 0.477 RESID 31 (D): N 117.040 117.040 118.957 -1.917 RESID 31 (D): HA 4.150 4.150 3.964 0.186 RESID 31 (D): CA 57.075 57.075 57.928 -0.853 RESID 31 (D): CB 39.986 39.986 40.319 -0.333 RESID 31 (D): H 8.650 8.650 8.385 0.265 RESID 32 (K): N 114.800 114.800 117.603 -2.803 RESID 32 (K): HA 4.114 4.114 4.025 0.089 RESID 32 (K): CA 58.387 58.387 58.260 0.128 RESID 32 (K): CB 33.255 33.255 32.361 0.894 RESID 32 (K): H 6.927 6.927 8.343 -1.416 RESID 33 (V): N 109.380 109.380 110.187 -0.807 RESID 33 (V): HA 4.619 4.619 4.449 0.170 RESID 33 (V): CA 60.060 60.060 59.927 0.133 RESID 33 (V): CB 32.434 32.434 31.885 0.549 RESID 33 (V): H 7.404 7.404 7.454 -0.050 RESID 34 (A): N 124.530 124.530 125.755 -1.225 RESID 34 (A): HA 3.016 3.016 3.005 0.011 RESID 34 (A): CA 55.264 55.264 54.957 0.307 RESID 34 (A): CB 19.394 19.394 18.040 1.354 RESID 34 (A): H 6.714 6.714 7.462 -0.748 RESID 35 (S): N 110.547 110.547 112.022 -1.475 RESID 35 (S): HA 4.324 4.324 4.065 0.259 RESID 35 (S): CA 60.456 60.456 60.884 -0.428 RESID 35 (S): CB 62.536 62.536 62.740 -0.204 RESID 35 (S): H 8.121 8.121 8.289 -0.168 RESID 36 (E): N 119.216 119.216 118.002 1.214 RESID 36 (E): HA 4.273 4.273 4.079 0.194 RESID 36 (E): CA 55.787 55.787 56.262 -0.475 RESID 36 (E): CB 29.085 29.085 29.647 -0.562 RESID 36 (E): H 8.305 8.305 7.502 0.803 RESID 37 (Y): N 117.179 117.179 117.111 0.068 RESID 37 (Y): HA 5.150 5.150 5.586 -0.436 RESID 37 (Y): CA 57.956 57.956 56.497 1.459 RESID 37 (Y): CB 44.240 44.240 42.149 2.091 RESID 37 (Y): H 7.922 7.922 7.655 0.267 RESID 38 (T): N 115.546 115.546 117.679 -2.133 RESID 38 (T): HA 4.843 4.843 4.870 -0.027 RESID 38 (T): CA 60.454 60.454 60.041 0.413 RESID 38 (T): CB 71.300 71.300 70.665 0.635 RESID 38 (T): H 9.483 9.483 9.179 0.304 RESID 39 (K): N 130.415 130.415 130.948 -0.533 RESID 39 (K): HA 3.883 3.883 4.172 -0.289 RESID 39 (K): CA 57.615 57.615 56.686 0.929 RESID 39 (K): CB 32.590 32.590 32.156 0.434 RESID 39 (K): H 9.290 9.290 9.032 0.258 RESID 40 (I): N 122.004 122.004 122.220 -0.216 RESID 40 (I): HA 4.558 4.558 4.447 0.111 RESID 40 (I): CA 61.052 61.052 60.532 0.520 RESID 40 (I): CB 39.357 39.357 38.383 0.974 RESID 40 (I): H 8.819 8.819 8.372 0.447 RESID 41 (G): N 107.582 107.582 108.424 -0.842 RESID 41 (G): CA 45.206 45.206 45.263 -0.057 RESID 41 (G): H 7.136 7.136 7.215 -0.079 RESID 42 (T): N 115.052 115.052 115.745 -0.693 RESID 42 (T): HA 5.237 5.237 4.523 0.714 RESID 42 (T): CA 60.959 60.959 61.542 -0.583 RESID 42 (T): CB 72.255 72.255 70.823 1.432 RESID 42 (T): H 8.218 8.218 8.202 0.016 RESID 43 (I): N 118.029 118.029 122.448 -4.419 RESID 43 (I): HA 4.787 4.787 4.698 0.089 RESID 43 (I): CA 59.552 59.552 59.224 0.328 RESID 43 (I): CB 42.701 42.701 41.394 1.307 RESID 43 (I): H 9.129 9.129 8.771 0.358 RESID 44 (S): N 113.484 113.484 117.122 -3.638 RESID 44 (S): HA 5.252 5.252 4.911 0.341 RESID 44 (S): CA 56.792 56.792 56.583 0.209 RESID 44 (S): CB 66.063 66.063 66.288 -0.225 RESID 44 (S): H 8.335 8.335 8.373 -0.038 RESID 45 (T): N 113.454 113.454 115.201 -1.747 RESID 45 (T): HA 4.555 4.555 4.649 -0.094 RESID 45 (T): CA 60.871 60.871 61.464 -0.593 RESID 45 (T): CB 70.060 70.060 69.442 0.618 RESID 45 (T): H 8.375 8.375 8.311 0.064 RESID 46 (T): N 117.848 117.848 117.717 0.131 RESID 46 (T): HA 4.401 4.401 4.158 0.243 RESID 46 (T): CA 62.097 62.097 62.027 0.070 RESID 46 (T): CB 69.387 69.387 67.717 1.670 RESID 46 (T): H 8.542 8.542 8.386 0.156 RESID 47 (G): N 111.660 111.660 114.279 -2.619 RESID 47 (G): CA 44.883 44.883 44.218 0.665 RESID 47 (G): H 8.325 8.325 7.816 0.509 RESID 48 (E): N 120.153 120.153 121.936 -1.783 RESID 48 (E): HA 4.396 4.396 4.250 0.146 RESID 48 (E): CA 55.704 55.704 56.674 -0.970 RESID 48 (E): CB 29.594 29.594 29.855 -0.261 RESID 48 (E): H 8.437 8.437 8.485 -0.048 RESID 49 (M): N 120.146 120.146 123.623 -3.477 RESID 49 (M): HA 4.696 4.696 4.640 0.056 RESID 49 (M): CA 55.028 55.028 54.152 0.876 RESID 49 (M): CB 36.079 36.079 36.220 -0.141 RESID 49 (M): H 8.390 8.390 8.141 0.249 RESID 50 (S): N 118.105 118.105 119.024 -0.919 RESID 50 (S): HA 4.780 4.780 4.449 0.331 RESID 50 (S): CA 56.822 56.822 57.372 -0.550 RESID 50 (S): CB 62.631 62.631 63.158 -0.527 RESID 50 (S): H 9.023 9.023 8.519 0.504 RESID 51 (P): HA 4.241 4.241 4.078 0.163 RESID 51 (P): CA 66.078 66.078 66.105 -0.027 RESID 51 (P): CB 32.007 32.007 31.668 0.340 RESID 52 (L): N 117.624 117.624 115.366 2.258 RESID 52 (L): HA 4.112 4.112 4.172 -0.060 RESID 52 (L): CA 57.948 57.948 57.838 0.110 RESID 52 (L): CB 41.592 41.592 40.812 0.780 RESID 52 (L): H 8.169 8.169 7.989 0.180 RESID 53 (D): N 120.042 120.042 119.810 0.232 RESID 53 (D): HA 4.422 4.422 4.596 -0.174 RESID 53 (D): CA 56.748 56.748 56.934 -0.186 RESID 53 (D): CB 39.840 39.840 40.904 -1.065 RESID 53 (D): H 7.515 7.515 7.920 -0.405 RESID 54 (A): N 123.542 123.542 122.685 0.857 RESID 54 (A): HA 4.210 4.210 3.997 0.213 RESID 54 (A): CA 54.800 54.800 54.970 -0.170 RESID 54 (A): CB 18.442 18.442 18.522 -0.080 RESID 54 (A): H 8.806 8.806 8.094 0.712 RESID 55 (R): N 117.281 117.281 118.560 -1.279 RESID 55 (R): HA 3.742 3.742 3.912 -0.170 RESID 55 (R): CA 60.301 60.301 59.893 0.408 RESID 55 (R): CB 30.267 30.267 30.059 0.208 RESID 55 (R): H 7.869 7.869 7.870 -0.001 RESID 56 (E): N 116.048 116.048 118.352 -2.304 RESID 56 (E): HA 4.009 4.009 4.060 -0.051 RESID 56 (E): CA 58.840 58.840 59.190 -0.350 RESID 56 (E): CB 28.690 28.690 29.288 -0.598 RESID 56 (E): H 7.638 7.638 7.689 -0.051 RESID 57 (D): N 120.238 120.238 121.339 -1.101 RESID 57 (D): HA 4.384 4.384 4.463 -0.079 RESID 57 (D): CA 57.474 57.474 57.105 0.369 RESID 57 (D): CB 42.532 42.532 40.873 1.659 RESID 57 (D): H 8.126 8.126 7.648 0.478 RESID 58 (L): N 117.410 117.410 119.868 -2.458 RESID 58 (L): HA 3.861 3.861 3.890 -0.029 RESID 58 (L): CA 57.596 57.596 58.140 -0.544 RESID 58 (L): CB 41.614 41.614 41.877 -0.263 RESID 58 (L): H 8.172 8.172 7.869 0.303 RESID 59 (I): N 118.841 118.841 119.468 -0.627 RESID 59 (I): HA 3.303 3.303 3.456 -0.153 RESID 59 (I): CA 65.757 65.757 65.623 0.135 RESID 59 (I): CB 37.563 37.563 37.506 0.057 RESID 59 (I): H 8.028 8.028 8.250 -0.222 RESID 60 (K): N 119.525 119.525 120.267 -0.742 RESID 60 (K): HA 4.094 4.094 3.839 0.255 RESID 60 (K): CA 59.753 59.753 60.148 -0.395 RESID 60 (K): CB 32.135 32.135 32.303 -0.168 RESID 60 (K): H 7.895 7.895 7.861 0.034 RESID 61 (K): N 119.257 119.257 118.101 1.156 RESID 61 (K): HA 3.987 3.987 4.273 -0.286 RESID 61 (K): CA 59.274 59.274 58.860 0.414 RESID 61 (K): CB 33.544 33.544 32.078 1.466 RESID 61 (K): H 8.086 8.086 7.901 0.185 RESID 62 (A): N 122.326 122.326 121.972 0.354 RESID 62 (A): HA 3.773 3.773 4.058 -0.285 RESID 62 (A): CA 55.037 55.037 54.928 0.109 RESID 62 (A): CB 19.102 19.102 18.277 0.825 RESID 62 (A): H 8.489 8.489 7.962 0.527 RESID 63 (D): N 120.381 120.381 118.795 1.586 RESID 63 (D): HA 4.595 4.595 4.348 0.247 RESID 63 (D): CA 57.080 57.080 57.208 -0.128 RESID 63 (D): CB 39.029 39.029 41.140 -2.111 RESID 63 (D): H 8.855 8.855 8.311 0.544 RESID 64 (E): N 121.428 121.428 119.118 2.310 RESID 64 (E): HA 4.077 4.077 4.056 0.021 RESID 64 (E): CA 58.895 58.895 58.558 0.337 RESID 64 (E): CB 29.124 29.124 29.737 -0.613 RESID 64 (E): H 8.053 8.053 7.905 0.148 RESID 65 (K): N 115.778 115.778 115.868 -0.090 RESID 65 (K): HA 4.320 4.320 4.296 0.024 RESID 65 (K): CA 54.830 54.830 56.477 -1.647 RESID 65 (K): CB 33.019 33.019 32.994 0.025 RESID 65 (K): H 7.186 7.186 7.784 -0.598 RESID 66 (G): N 107.578 107.578 106.164 1.414 RESID 66 (G): CA 45.822 45.822 44.924 0.898 RESID 66 (G): H 7.873 7.873 7.515 0.358 RESID 67 (A): N 119.025 119.025 123.134 -4.109 RESID 67 (A): HA 4.022 4.022 4.140 -0.118 RESID 67 (A): CA 51.699 51.699 52.319 -0.619 RESID 67 (A): CB 21.210 21.210 19.433 1.777 RESID 67 (A): H 7.927 7.927 7.762 0.165 RESID 68 (D): N 116.686 116.686 124.329 -7.643 RESID 68 (D): HA 5.071 5.071 4.529 0.542 RESID 68 (D): CA 56.601 56.601 58.051 -1.450 RESID 68 (D): CB 45.008 45.008 41.905 3.103 RESID 68 (D): H 8.793 8.793 8.394 0.399 RESID 69 (V): N 118.623 118.623 117.408 1.215 RESID 69 (V): HA 5.130 5.130 4.473 0.657 RESID 69 (V): CA 60.430 60.430 60.976 -0.546 RESID 69 (V): CB 37.603 37.603 35.483 2.120 RESID 69 (V): H 8.076 8.076 8.009 0.067 RESID 70 (V): N 127.358 127.358 125.681 1.677 RESID 70 (V): HA 4.560 4.560 4.990 -0.430 RESID 70 (V): CA 59.943 59.943 60.076 -0.133 RESID 70 (V): CB 34.433 34.433 32.796 1.637 RESID 70 (V): H 8.724 8.724 8.580 0.144 RESID 71 (V): N 126.739 126.739 127.573 -0.834 RESID 71 (V): HA 4.556 4.556 4.643 -0.087 RESID 71 (V): CA 60.852 60.852 60.244 0.608 RESID 71 (V): CB 34.062 34.062 33.621 0.441 RESID 71 (V): H 8.891 8.891 8.865 0.026 RESID 72 (L): N 127.581 127.581 129.192 -1.611 RESID 72 (L): HA 4.448 4.448 4.367 0.081 RESID 72 (L): CA 55.720 55.720 55.598 0.122 RESID 72 (L): CB 41.631 41.631 39.833 1.798 RESID 72 (L): H 8.802 8.802 8.748 0.054 RESID 73 (T): N 114.207 114.207 117.832 -3.625 RESID 73 (T): HA 4.420 4.420 4.196 0.224 RESID 73 (T): CA 61.516 61.516 63.721 -2.205 RESID 73 (T): CB 69.462 69.462 69.149 0.313 RESID 73 (T): H 8.631 8.631 8.293 0.338 RESID 74 (S): N 116.164 116.164 118.353 -2.189 RESID 74 (S): HA 4.542 4.542 4.408 0.134 RESID 74 (S): CA 58.066 58.066 59.066 -1.000 RESID 74 (S): CB 63.962 63.962 63.910 0.052 RESID 74 (S): H 8.137 8.137 7.597 0.540 RESID 75 (G): N 110.048 110.048 112.850 -2.802 RESID 75 (G): CA 45.284 45.284 44.572 0.713 RESID 75 (G): H 8.574 8.574 8.501 0.073 RESID 76 (Q): N 119.520 119.520 122.959 -3.439 RESID 76 (Q): HA 4.499 4.499 4.280 0.219 RESID 76 (Q): CA 55.969 55.969 55.757 0.212 RESID 76 (Q): CB 29.761 29.761 27.055 2.706 RESID 76 (Q): H 8.393 8.393 8.762 -0.369 RESID 77 (T): N 113.213 113.213 116.173 -2.960 RESID 77 (T): HA 4.432 4.432 4.301 0.131 RESID 77 (T): CA 61.408 61.408 63.745 -2.337 RESID 77 (T): CB 69.786 69.786 69.255 0.531 RESID 77 (T): H 8.105 8.105 7.939 0.166 RESID 78 (E): N 120.912 120.912 118.773 2.139 RESID 78 (E): HA 4.248 4.248 3.911 0.337 RESID 78 (E): CA 56.990 56.990 58.978 -1.988 RESID 78 (E): CB 29.789 29.789 27.824 1.965 RESID 78 (E): H 8.454 8.454 8.764 -0.310 RESID 79 (N): N 117.094 117.094 118.886 -1.792 RESID 79 (N): HA 4.605 4.605 4.538 0.067 RESID 79 (N): CA 53.760 53.760 55.059 -1.299 RESID 79 (N): CB 38.731 38.731 39.050 -0.320 RESID 79 (N): H 8.329 8.329 8.133 0.196 RESID 80 (K): N 118.942 118.942 120.310 -1.368 RESID 80 (K): HA 4.307 4.307 4.493 -0.186 RESID 80 (K): CA 56.116 56.116 55.899 0.217 RESID 80 (K): CB 33.378 33.378 32.194 1.184 RESID 80 (K): H 7.910 7.910 7.925 -0.015 RESID 81 (I): N 119.677 119.677 122.082 -2.405 RESID 81 (I): HA 4.306 4.306 4.550 -0.244 RESID 81 (I): CA 60.526 60.526 60.037 0.489 RESID 81 (I): CB 40.050 40.050 40.489 -0.439 RESID 81 (I): H 8.341 8.341 8.273 0.068 RESID 82 (H): N 121.812 121.812 120.687 1.125 RESID 82 (H): HA 4.776 4.776 4.583 0.193 RESID 82 (H): CA 54.684 54.684 56.136 -1.452 RESID 82 (H): CB 28.930 28.930 30.528 -1.598 RESID 82 (H): H 8.472 8.472 8.726 -0.254 RESID 83 (G): N 111.641 111.641 108.980 2.661 RESID 83 (G): CA 45.124 45.124 44.597 0.527 RESID 83 (G): H 8.334 8.334 7.382 0.952 RESID 84 (T): N 112.460 112.460 119.033 -6.573 RESID 84 (T): HA 5.037 5.037 4.920 0.117 RESID 84 (T): CA 60.301 60.301 61.955 -1.654 RESID 84 (T): CB 72.048 72.048 71.863 0.185 RESID 84 (T): H 8.125 8.125 8.004 0.121 RESID 85 (A): N 122.513 122.513 126.895 -4.382 RESID 85 (A): HA 4.959 4.959 5.021 -0.062 RESID 85 (A): CA 51.270 51.270 50.800 0.470 RESID 85 (A): CB 23.843 23.843 22.636 1.207 RESID 85 (A): H 8.841 8.841 8.994 -0.153 RESID 86 (D): N 121.651 121.651 122.829 -1.178 RESID 86 (D): HA 5.198 5.198 4.678 0.520 RESID 86 (D): CA 53.477 53.477 54.829 -1.352 RESID 86 (D): CB 43.329 43.329 42.108 1.221 RESID 86 (D): H 8.506 8.506 8.259 0.247 RESID 87 (I): N 111.376 111.376 115.045 -3.669 RESID 87 (I): HA 5.379 5.379 4.818 0.561 RESID 87 (I): CA 58.189 58.189 59.919 -1.730 RESID 87 (I): CB 41.389 41.389 39.514 1.875 RESID 87 (I): H 7.966 7.966 7.861 0.105 RESID 88 (Y): N 118.138 118.138 124.571 -6.433 RESID 88 (Y): HA 5.443 5.443 5.571 -0.128 RESID 88 (Y): CA 57.017 57.017 55.989 1.028 RESID 88 (Y): CB 44.174 44.174 42.741 1.433 RESID 88 (Y): H 8.754 8.754 8.886 -0.132 RESID 89 (K): N 123.705 123.705 120.781 2.924 RESID 89 (K): HA 5.177 5.177 5.057 0.120 RESID 89 (K): CA 54.466 54.466 53.657 0.809 RESID 89 (K): CB 37.138 37.138 35.032 2.106 RESID 89 (K): H 9.595 9.595 8.904 0.691 RESID 90 (K): N 129.328 129.328 125.844 3.484 RESID 90 (K): HA 3.820 3.820 4.616 -0.796 RESID 90 (K): CA 57.666 57.666 56.471 1.195 RESID 90 (K): CB 32.827 32.827 32.809 0.018 RESID 90 (K): H 10.195 10.195 8.843 1.352 RESID 91 (K): N 126.034 126.034 128.476 -2.442 RESID 91 (K): HA 4.110 4.110 4.146 -0.036 RESID 91 (K): CA 57.325 57.325 56.342 0.983 RESID 91 (K): CB 33.325 33.325 31.129 2.196 RESID 91 (K): H 8.459 8.459 8.364 0.095 RESID 92 (L): N 123.360 123.360 123.347 0.013 RESID 92 (L): HA 4.285 4.285 4.450 -0.165 RESID 92 (L): CA 54.817 54.817 53.659 1.158 RESID 92 (L): CB 42.315 42.315 39.451 2.864 RESID 92 (L): H 8.266 8.266 8.220 0.046 RESID 93 (E): N 121.993 121.993 123.666 -1.673 RESID 93 (E): HA 4.224 4.224 4.170 0.054 RESID 93 (E): CA 55.832 55.832 58.061 -2.229 RESID 93 (E): CB 30.425 30.425 30.346 0.079 RESID 93 (E): H 8.311 8.311 8.136 0.175 RESID 94 (H): N 119.802 119.802 116.415 3.387 RESID 94 (H): HA 4.636 4.636 4.696 -0.060 RESID 94 (H): CA 55.059 55.059 56.274 -1.215 RESID 94 (H): CB 29.131 29.131 29.527 -0.396 RESID 94 (H): H 8.567 8.567 8.128 0.439 RESID 95 (H): N 119.430 119.430 123.436 -4.006 RESID 95 (H): HA 4.637 4.637 4.706 -0.069 RESID 95 (H): CA 55.174 55.174 56.568 -1.394 RESID 95 (H): CB 29.082 29.082 31.188 -2.106 RESID 95 (H): H 8.600 8.600 8.219 0.381 N HA C CA CB H RESID 24 (I): -3.430 0.135 0.350 -0.026 1.693 0.037 RESID 25 (M): 0.192 -0.056 0.964 0.162 1.238 0.016 RESID 26 (K): 4.268 -0.256 0.497 1.643 -1.676 0.698 RESID 27 (K): 4.794 -0.237 -1.521 0.528 0.205 0.587 RESID 28 (T): -6.095 0.029 ----- -1.502 0.054 -0.353 RESID 29 (D): -0.517 0.005 ----- 0.092 -0.389 -0.893 RESID 30 (F): 1.174 -0.235 ----- 0.206 -0.193 0.477 RESID 31 (D): -1.917 0.186 ----- -0.853 -0.333 0.265 RESID 32 (K): -2.803 0.089 ----- 0.128 0.894 -1.416 RESID 33 (V): -0.807 0.170 ----- 0.133 0.549 -0.050 RESID 34 (A): -1.225 0.011 ----- 0.307 1.354 -0.748 RESID 35 (S): -1.475 0.259 ----- -0.428 -0.204 -0.168 RESID 36 (E): 1.214 0.194 ----- -0.475 -0.562 0.803 RESID 37 (Y): 0.068 -0.436 ----- 1.459 2.091 0.267 RESID 38 (T): -2.133 -0.027 ----- 0.413 0.635 0.304 RESID 39 (K): -0.533 -0.289 ----- 0.929 0.434 0.258 RESID 40 (I): -0.216 0.111 ----- 0.520 0.974 0.447 RESID 41 (G): -0.842 ----- ----- -0.057 ----- -0.079 RESID 42 (T): -0.693 0.714 ----- -0.583 1.432 0.016 RESID 43 (I): -4.419 0.089 ----- 0.328 1.307 0.358 RESID 44 (S): -3.638 0.341 ----- 0.209 -0.225 -0.038 RESID 45 (T): -1.747 -0.094 ----- -0.593 0.618 0.064 RESID 46 (T): 0.131 0.243 ----- 0.070 1.670 0.156 RESID 47 (G): -2.619 ----- ----- 0.665 ----- 0.509 RESID 48 (E): -1.783 0.146 ----- -0.970 -0.261 -0.048 RESID 49 (M): -3.477 0.056 ----- 0.876 -0.141 0.249 RESID 50 (S): -0.919 0.331 ----- -0.550 -0.527 0.504 RESID 51 (P): ----- 0.163 ----- -0.027 0.340 ----- RESID 52 (L): 2.258 -0.060 ----- 0.110 0.780 0.180 RESID 53 (D): 0.232 -0.174 ----- -0.186 -1.065 -0.405 RESID 54 (A): 0.857 0.213 ----- -0.170 -0.080 0.712 RESID 55 (R): -1.279 -0.170 ----- 0.408 0.208 -0.001 RESID 56 (E): -2.304 -0.051 ----- -0.350 -0.598 -0.051 RESID 57 (D): -1.101 -0.079 ----- 0.369 1.659 0.478 RESID 58 (L): -2.458 -0.029 ----- -0.544 -0.263 0.303 RESID 59 (I): -0.627 -0.153 ----- 0.135 0.057 -0.222 RESID 60 (K): -0.742 0.255 ----- -0.395 -0.168 0.034 RESID 61 (K): 1.156 -0.286 ----- 0.414 1.466 0.185 RESID 62 (A): 0.354 -0.285 ----- 0.109 0.825 0.527 RESID 63 (D): 1.586 0.247 ----- -0.128 -2.111 0.544 RESID 64 (E): 2.310 0.021 ----- 0.337 -0.613 0.148 RESID 65 (K): -0.090 0.024 ----- -1.647 0.025 -0.598 RESID 66 (G): 1.414 ----- ----- 0.898 ----- 0.358 RESID 67 (A): -4.109 -0.118 ----- -0.619 1.777 0.165 RESID 68 (D): -7.643 0.542 ----- -1.450 3.103 0.399 RESID 69 (V): 1.215 0.657 ----- -0.546 2.120 0.067 RESID 70 (V): 1.677 -0.430 ----- -0.133 1.637 0.144 RESID 71 (V): -0.834 -0.087 ----- 0.608 0.441 0.026 RESID 72 (L): -1.611 0.081 ----- 0.122 1.798 0.054 RESID 73 (T): -3.625 0.224 ----- -2.205 0.313 0.338 RESID 74 (S): -2.189 0.134 ----- -1.000 0.052 0.540 RESID 75 (G): -2.802 ----- ----- 0.713 ----- 0.073 RESID 76 (Q): -3.439 0.219 ----- 0.212 2.706 -0.369 RESID 77 (T): -2.960 0.131 ----- -2.337 0.531 0.166 RESID 78 (E): 2.139 0.337 ----- -1.988 1.965 -0.310 RESID 79 (N): -1.792 0.067 ----- -1.299 -0.320 0.196 RESID 80 (K): -1.368 -0.186 ----- 0.217 1.184 -0.015 RESID 81 (I): -2.405 -0.244 ----- 0.489 -0.439 0.068 RESID 82 (H): 1.125 0.193 ----- -1.452 -1.598 -0.254 RESID 83 (G): 2.661 ----- ----- 0.527 ----- 0.952 RESID 84 (T): -6.573 0.117 ----- -1.654 0.185 0.121 RESID 85 (A): -4.382 -0.062 ----- 0.470 1.207 -0.153 RESID 86 (D): -1.178 0.520 ----- -1.352 1.221 0.247 RESID 87 (I): -3.669 0.561 ----- -1.730 1.875 0.105 RESID 88 (Y): -6.433 -0.128 ----- 1.028 1.433 -0.132 RESID 89 (K): 2.924 0.120 ----- 0.809 2.106 0.691 RESID 90 (K): 3.484 -0.796 ----- 1.195 0.018 1.352 RESID 91 (K): -2.442 -0.036 ----- 0.983 2.196 0.095 RESID 92 (L): 0.013 -0.165 ----- 1.158 2.864 0.046 RESID 93 (E): -1.673 0.054 ----- -2.229 0.079 0.175 RESID 94 (H): 3.387 -0.060 ----- -1.215 -0.396 0.439 RESID 95 (H): -4.006 -0.069 ----- -1.394 -2.106 0.381 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 72 Average Difference: 1.105 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 78 Average Difference: -0.067 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 5 Average Difference: 0.103 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 73 Average Difference: 0.160 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 68 Average Difference: -0.574 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 72 Average Difference: -0.133 +/- 0.416 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 23 (E): N 117.829 117.829 119.594 -1.765 RESID 23 (E): HA 4.713 4.713 4.721 -0.008 RESID 23 (E): C 174.825 174.825 175.220 -0.395 RESID 23 (E): CA 54.363 54.363 54.482 -0.119 RESID 23 (E): CB 32.640 32.640 32.494 0.146 RESID 23 (E): H 7.921 7.921 8.448 -0.527 RESID 24 (I): N 123.913 123.913 122.745 1.168 RESID 24 (I): HA 4.871 4.871 4.368 0.503 RESID 24 (I): C 176.427 176.427 175.811 0.616 RESID 24 (I): CA 60.288 60.288 60.530 -0.242 RESID 24 (I): CB 38.258 38.258 37.766 0.492 RESID 24 (I): H 8.873 8.873 8.571 0.302 RESID 25 (M): N 127.256 127.256 127.551 -0.295 RESID 25 (M): HA 4.761 4.761 4.765 -0.004 RESID 25 (M): C 175.735 175.735 174.892 0.843 RESID 25 (M): CA 54.339 54.339 53.390 0.949 RESID 25 (M): CB 37.347 37.347 35.927 1.420 RESID 25 (M): H 8.727 8.727 8.981 -0.254 RESID 26 (K): N 123.671 123.671 124.435 -0.764 RESID 26 (K): HA 4.315 4.315 4.151 0.164 RESID 26 (K): C 178.259 178.259 177.432 0.827 RESID 26 (K): CA 56.725 56.725 56.757 -0.032 RESID 26 (K): CB 32.963 32.963 33.165 -0.202 RESID 26 (K): H 9.189 9.189 8.820 0.369 RESID 27 (K): N 126.369 126.369 123.530 2.839 RESID 27 (K): HA 3.864 3.864 4.035 -0.171 RESID 27 (K): C 177.241 177.241 178.660 -1.419 RESID 27 (K): CA 60.587 60.587 59.549 1.038 RESID 27 (K): CB 32.359 32.359 32.131 0.228 RESID 27 (K): H 8.871 8.871 8.354 0.517 RESID 28 (T): N 107.099 107.099 114.346 -7.247 RESID 28 (T): HA 4.135 4.135 4.027 0.108 RESID 28 (T): CA 64.757 64.757 66.869 -2.112 RESID 28 (T): CB 68.084 68.084 68.326 -0.242 RESID 28 (T): H 8.110 8.110 8.364 -0.254 RESID 29 (D): N 119.543 119.543 121.376 -1.833 RESID 29 (D): HA 4.586 4.586 4.439 0.147 RESID 29 (D): CA 56.656 56.656 56.862 -0.206 RESID 29 (D): CB 40.727 40.727 40.872 -0.145 RESID 29 (D): H 6.779 6.779 7.635 -0.856 RESID 30 (F): N 123.437 123.437 120.108 3.329 RESID 30 (F): HA 3.936 3.936 4.096 -0.160 RESID 30 (F): CA 60.862 60.862 60.579 0.283 RESID 30 (F): CB 39.030 39.030 39.215 -0.185 RESID 30 (F): H 8.633 8.633 8.269 0.364 RESID 31 (D): N 117.040 117.040 119.219 -2.179 RESID 31 (D): HA 4.150 4.150 4.101 0.049 RESID 31 (D): CA 57.075 57.075 57.823 -0.748 RESID 31 (D): CB 39.986 39.986 40.678 -0.692 RESID 31 (D): H 8.650 8.650 8.311 0.339 RESID 32 (K): N 114.800 114.800 119.369 -4.569 RESID 32 (K): HA 4.114 4.114 4.026 0.088 RESID 32 (K): CA 58.387 58.387 58.545 -0.158 RESID 32 (K): CB 33.255 33.255 32.194 1.061 RESID 32 (K): H 6.927 6.927 8.086 -1.159 RESID 33 (V): N 109.380 109.380 112.473 -3.093 RESID 33 (V): HA 4.619 4.619 4.441 0.178 RESID 33 (V): CA 60.060 60.060 60.155 -0.095 RESID 33 (V): CB 32.434 32.434 31.147 1.287 RESID 33 (V): H 7.404 7.404 7.515 -0.111 RESID 34 (A): N 124.530 124.530 126.111 -1.581 RESID 34 (A): HA 3.016 3.016 2.662 0.354 RESID 34 (A): CA 55.264 55.264 54.981 0.283 RESID 34 (A): CB 19.394 19.394 17.771 1.623 RESID 34 (A): H 6.714 6.714 7.458 -0.744 RESID 35 (S): N 110.547 110.547 112.208 -1.661 RESID 35 (S): HA 4.324 4.324 4.188 0.136 RESID 35 (S): CA 60.456 60.456 60.443 0.013 RESID 35 (S): CB 62.536 62.536 62.743 -0.207 RESID 35 (S): H 8.121 8.121 8.384 -0.263 RESID 36 (E): N 119.216 119.216 118.621 0.595 RESID 36 (E): HA 4.273 4.273 4.143 0.130 RESID 36 (E): CA 55.787 55.787 56.035 -0.248 RESID 36 (E): CB 29.085 29.085 29.424 -0.339 RESID 36 (E): H 8.305 8.305 7.623 0.682 RESID 37 (Y): N 117.179 117.179 117.767 -0.588 RESID 37 (Y): HA 5.150 5.150 5.444 -0.294 RESID 37 (Y): CA 57.956 57.956 56.889 1.067 RESID 37 (Y): CB 44.240 44.240 42.467 1.773 RESID 37 (Y): H 7.922 7.922 7.751 0.171 RESID 38 (T): N 115.546 115.546 115.817 -0.271 RESID 38 (T): HA 4.843 4.843 4.782 0.061 RESID 38 (T): CA 60.454 60.454 59.644 0.810 RESID 38 (T): CB 71.300 71.300 70.372 0.928 RESID 38 (T): H 9.483 9.483 9.013 0.470 RESID 39 (K): N 130.415 130.415 130.851 -0.436 RESID 39 (K): HA 3.883 3.883 3.503 0.380 RESID 39 (K): CA 57.615 57.615 56.681 0.934 RESID 39 (K): CB 32.590 32.590 31.788 0.802 RESID 39 (K): H 9.290 9.290 8.894 0.396 RESID 40 (I): N 122.004 122.004 122.263 -0.259 RESID 40 (I): HA 4.558 4.558 4.394 0.164 RESID 40 (I): CA 61.052 61.052 60.426 0.626 RESID 40 (I): CB 39.357 39.357 38.349 1.008 RESID 40 (I): H 8.819 8.819 8.231 0.588 RESID 41 (G): N 107.582 107.582 107.358 0.224 RESID 41 (G): CA 45.206 45.206 44.981 0.225 RESID 41 (G): H 7.136 7.136 7.195 -0.059 RESID 42 (T): N 115.052 115.052 115.569 -0.517 RESID 42 (T): HA 5.237 5.237 4.680 0.557 RESID 42 (T): CA 60.959 60.959 61.343 -0.384 RESID 42 (T): CB 72.255 72.255 70.443 1.812 RESID 42 (T): H 8.218 8.218 8.220 -0.002 RESID 43 (I): N 118.029 118.029 122.903 -4.874 RESID 43 (I): HA 4.787 4.787 4.837 -0.050 RESID 43 (I): CA 59.552 59.552 58.982 0.570 RESID 43 (I): CB 42.701 42.701 40.538 2.163 RESID 43 (I): H 9.129 9.129 8.947 0.182 RESID 44 (S): N 113.484 113.484 115.714 -2.230 RESID 44 (S): HA 5.252 5.252 4.931 0.321 RESID 44 (S): CA 56.792 56.792 56.704 0.088 RESID 44 (S): CB 66.063 66.063 66.075 -0.012 RESID 44 (S): H 8.335 8.335 8.312 0.023 RESID 45 (T): N 113.454 113.454 112.376 1.078 RESID 45 (T): HA 4.555 4.555 4.516 0.039 RESID 45 (T): CA 60.871 60.871 60.651 0.220 RESID 45 (T): CB 70.060 70.060 70.344 -0.284 RESID 45 (T): H 8.375 8.375 7.516 0.859 RESID 46 (T): N 117.848 117.848 120.045 -2.197 RESID 46 (T): HA 4.401 4.401 4.261 0.140 RESID 46 (T): CA 62.097 62.097 62.824 -0.727 RESID 46 (T): CB 69.387 69.387 67.726 1.661 RESID 46 (T): H 8.542 8.542 8.600 -0.058 RESID 47 (G): N 111.660 111.660 115.083 -3.423 RESID 47 (G): CA 44.883 44.883 44.479 0.404 RESID 47 (G): H 8.325 8.325 7.647 0.678 RESID 48 (E): N 120.153 120.153 121.877 -1.724 RESID 48 (E): HA 4.396 4.396 4.703 -0.307 RESID 48 (E): CA 55.704 55.704 56.351 -0.647 RESID 48 (E): CB 29.594 29.594 29.162 0.432 RESID 48 (E): H 8.437 8.437 8.457 -0.020 RESID 49 (M): N 120.146 120.146 123.803 -3.657 RESID 49 (M): HA 4.696 4.696 4.671 0.025 RESID 49 (M): CA 55.028 55.028 54.465 0.563 RESID 49 (M): CB 36.079 36.079 35.635 0.444 RESID 49 (M): H 8.390 8.390 7.902 0.488 RESID 50 (S): N 118.105 118.105 117.691 0.414 RESID 50 (S): HA 4.780 4.780 4.444 0.336 RESID 50 (S): CA 56.822 56.822 57.312 -0.490 RESID 50 (S): CB 62.631 62.631 62.658 -0.027 RESID 50 (S): H 9.023 9.023 8.699 0.324 RESID 51 (P): HA 4.241 4.241 4.173 0.068 RESID 51 (P): CA 66.078 66.078 65.511 0.567 RESID 51 (P): CB 32.007 32.007 31.874 0.133 RESID 52 (L): N 117.624 117.624 117.407 0.217 RESID 52 (L): HA 4.112 4.112 4.068 0.044 RESID 52 (L): CA 57.948 57.948 57.198 0.750 RESID 52 (L): CB 41.592 41.592 40.749 0.843 RESID 52 (L): H 8.169 8.169 8.086 0.083 RESID 53 (D): N 120.042 120.042 120.006 0.036 RESID 53 (D): HA 4.422 4.422 4.551 -0.129 RESID 53 (D): CA 56.748 56.748 57.556 -0.808 RESID 53 (D): CB 39.840 39.840 40.843 -1.003 RESID 53 (D): H 7.515 7.515 8.488 -0.973 RESID 54 (A): N 123.542 123.542 122.309 1.233 RESID 54 (A): HA 4.210 4.210 3.983 0.227 RESID 54 (A): CA 54.800 54.800 55.024 -0.224 RESID 54 (A): CB 18.442 18.442 18.540 -0.098 RESID 54 (A): H 8.806 8.806 8.204 0.602 RESID 55 (R): N 117.281 117.281 118.745 -1.464 RESID 55 (R): HA 3.742 3.742 3.900 -0.158 RESID 55 (R): CA 60.301 60.301 59.933 0.368 RESID 55 (R): CB 30.267 30.267 30.098 0.169 RESID 55 (R): H 7.869 7.869 7.780 0.089 RESID 56 (E): N 116.048 116.048 119.070 -3.022 RESID 56 (E): HA 4.009 4.009 3.995 0.014 RESID 56 (E): CA 58.840 58.840 59.335 -0.495 RESID 56 (E): CB 28.690 28.690 29.345 -0.655 RESID 56 (E): H 7.638 7.638 8.195 -0.557 RESID 57 (D): N 120.238 120.238 120.481 -0.243 RESID 57 (D): HA 4.384 4.384 4.461 -0.077 RESID 57 (D): CA 57.474 57.474 56.958 0.516 RESID 57 (D): CB 42.532 42.532 40.828 1.704 RESID 57 (D): H 8.126 8.126 7.859 0.267 RESID 58 (L): N 117.410 117.410 119.865 -2.455 RESID 58 (L): HA 3.861 3.861 3.944 -0.083 RESID 58 (L): CA 57.596 57.596 57.942 -0.346 RESID 58 (L): CB 41.614 41.614 41.966 -0.352 RESID 58 (L): H 8.172 8.172 7.955 0.217 RESID 59 (I): N 118.841 118.841 119.682 -0.841 RESID 59 (I): HA 3.303 3.303 3.538 -0.235 RESID 59 (I): CA 65.757 65.757 65.615 0.142 RESID 59 (I): CB 37.563 37.563 37.529 0.034 RESID 59 (I): H 8.028 8.028 8.259 -0.231 RESID 60 (K): N 119.525 119.525 120.391 -0.866 RESID 60 (K): HA 4.094 4.094 3.858 0.236 RESID 60 (K): CA 59.753 59.753 60.065 -0.312 RESID 60 (K): CB 32.135 32.135 32.276 -0.141 RESID 60 (K): H 7.895 7.895 8.056 -0.161 RESID 61 (K): N 119.257 119.257 118.746 0.511 RESID 61 (K): HA 3.987 3.987 3.963 0.024 RESID 61 (K): CA 59.274 59.274 59.460 -0.186 RESID 61 (K): CB 33.544 33.544 32.286 1.258 RESID 61 (K): H 8.086 8.086 7.996 0.090 RESID 62 (A): N 122.326 122.326 121.115 1.211 RESID 62 (A): HA 3.773 3.773 3.962 -0.189 RESID 62 (A): CA 55.037 55.037 55.080 -0.043 RESID 62 (A): CB 19.102 19.102 18.372 0.730 RESID 62 (A): H 8.489 8.489 8.098 0.391 RESID 63 (D): N 120.381 120.381 118.826 1.555 RESID 63 (D): HA 4.595 4.595 4.407 0.188 RESID 63 (D): CA 57.080 57.080 57.063 0.017 RESID 63 (D): CB 39.029 39.029 41.075 -2.046 RESID 63 (D): H 8.855 8.855 8.116 0.739 RESID 64 (E): N 121.428 121.428 120.202 1.226 RESID 64 (E): HA 4.077 4.077 4.099 -0.022 RESID 64 (E): CA 58.895 58.895 58.575 0.320 RESID 64 (E): CB 29.124 29.124 29.432 -0.308 RESID 64 (E): H 8.053 8.053 8.059 -0.006 RESID 65 (K): N 115.778 115.778 115.399 0.379 RESID 65 (K): HA 4.320 4.320 4.429 -0.109 RESID 65 (K): CA 54.830 54.830 55.376 -0.546 RESID 65 (K): CB 33.019 33.019 32.774 0.245 RESID 65 (K): H 7.186 7.186 7.796 -0.610 RESID 66 (G): N 107.578 107.578 107.186 0.392 RESID 66 (G): CA 45.822 45.822 45.373 0.449 RESID 66 (G): H 7.873 7.873 7.661 0.212 RESID 67 (A): N 119.025 119.025 122.718 -3.693 RESID 67 (A): HA 4.022 4.022 4.156 -0.134 RESID 67 (A): CA 51.699 51.699 52.107 -0.408 RESID 67 (A): CB 21.210 21.210 19.843 1.367 RESID 67 (A): H 7.927 7.927 7.748 0.179 RESID 68 (D): N 116.686 116.686 121.292 -4.606 RESID 68 (D): HA 5.071 5.071 4.719 0.352 RESID 68 (D): CA 56.601 56.601 56.746 -0.145 RESID 68 (D): CB 45.008 45.008 42.695 2.313 RESID 68 (D): H 8.793 8.793 8.326 0.467 RESID 69 (V): N 118.623 118.623 119.062 -0.439 RESID 69 (V): HA 5.130 5.130 4.440 0.690 RESID 69 (V): CA 60.430 60.430 61.223 -0.793 RESID 69 (V): CB 37.603 37.603 35.520 2.083 RESID 69 (V): H 8.076 8.076 8.122 -0.046 RESID 70 (V): N 127.358 127.358 126.589 0.769 RESID 70 (V): HA 4.560 4.560 4.396 0.164 RESID 70 (V): CA 59.943 59.943 61.330 -1.387 RESID 70 (V): CB 34.433 34.433 33.164 1.269 RESID 70 (V): H 8.724 8.724 8.821 -0.097 RESID 71 (V): N 126.739 126.739 127.897 -1.158 RESID 71 (V): HA 4.556 4.556 4.579 -0.023 RESID 71 (V): CA 60.852 60.852 60.142 0.711 RESID 71 (V): CB 34.062 34.062 31.319 2.743 RESID 71 (V): H 8.891 8.891 8.743 0.148 RESID 72 (L): N 127.581 127.581 130.484 -2.903 RESID 72 (L): HA 4.448 4.448 4.311 0.137 RESID 72 (L): CA 55.720 55.720 55.355 0.365 RESID 72 (L): CB 41.631 41.631 39.969 1.661 RESID 72 (L): H 8.802 8.802 8.599 0.203 RESID 73 (T): N 114.207 114.207 114.427 -0.220 RESID 73 (T): HA 4.420 4.420 4.374 0.046 RESID 73 (T): CA 61.516 61.516 63.194 -1.679 RESID 73 (T): CB 69.462 69.462 68.837 0.625 RESID 73 (T): H 8.631 8.631 8.245 0.386 RESID 74 (S): N 116.164 116.164 118.773 -2.609 RESID 74 (S): HA 4.542 4.542 4.257 0.285 RESID 74 (S): CA 58.066 58.066 60.232 -2.166 RESID 74 (S): CB 63.962 63.962 63.538 0.424 RESID 74 (S): H 8.137 8.137 7.635 0.502 RESID 75 (G): N 110.048 110.048 110.764 -0.716 RESID 75 (G): CA 45.284 45.284 44.824 0.460 RESID 75 (G): H 8.574 8.574 8.385 0.189 RESID 76 (Q): N 119.520 119.520 121.556 -2.036 RESID 76 (Q): HA 4.499 4.499 4.092 0.407 RESID 76 (Q): CA 55.969 55.969 56.193 -0.224 RESID 76 (Q): CB 29.761 29.761 28.465 1.296 RESID 76 (Q): H 8.393 8.393 8.421 -0.028 RESID 77 (T): N 113.213 113.213 119.836 -6.623 RESID 77 (T): HA 4.432 4.432 4.394 0.038 RESID 77 (T): CA 61.408 61.408 61.726 -0.318 RESID 77 (T): CB 69.786 69.786 69.447 0.339 RESID 77 (T): H 8.105 8.105 8.236 -0.131 RESID 78 (E): N 120.912 120.912 119.113 1.799 RESID 78 (E): HA 4.248 4.248 3.816 0.432 RESID 78 (E): CA 56.990 56.990 58.948 -1.958 RESID 78 (E): CB 29.789 29.789 28.187 1.602 RESID 78 (E): H 8.454 8.454 8.535 -0.081 RESID 79 (N): N 117.094 117.094 121.350 -4.256 RESID 79 (N): HA 4.605 4.605 4.544 0.061 RESID 79 (N): CA 53.760 53.760 54.003 -0.243 RESID 79 (N): CB 38.731 38.731 38.406 0.325 RESID 79 (N): H 8.329 8.329 7.959 0.370 RESID 80 (K): N 118.942 118.942 120.614 -1.672 RESID 80 (K): HA 4.307 4.307 3.980 0.327 RESID 80 (K): CA 56.116 56.116 57.303 -1.187 RESID 80 (K): CB 33.378 33.378 29.814 3.564 RESID 80 (K): H 7.910 7.910 8.313 -0.403 RESID 81 (I): N 119.677 119.677 116.171 3.506 RESID 81 (I): HA 4.306 4.306 4.512 -0.206 RESID 81 (I): CA 60.526 60.526 58.756 1.770 RESID 81 (I): CB 40.050 40.050 38.957 1.093 RESID 81 (I): H 8.341 8.341 8.172 0.169 RESID 82 (H): N 121.812 121.812 124.402 -2.590 RESID 82 (H): HA 4.776 4.776 4.458 0.318 RESID 82 (H): CA 54.684 54.684 56.752 -2.068 RESID 82 (H): CB 28.930 28.930 29.876 -0.946 RESID 82 (H): H 8.472 8.472 8.647 -0.175 RESID 83 (G): N 111.641 111.641 108.688 2.953 RESID 83 (G): CA 45.124 45.124 44.789 0.335 RESID 83 (G): H 8.334 8.334 7.838 0.496 RESID 84 (T): N 112.460 112.460 114.964 -2.504 RESID 84 (T): HA 5.037 5.037 5.049 -0.012 RESID 84 (T): CA 60.301 60.301 60.456 -0.155 RESID 84 (T): CB 72.048 72.048 71.203 0.845 RESID 84 (T): H 8.125 8.125 7.878 0.247 RESID 85 (A): N 122.513 122.513 126.139 -3.626 RESID 85 (A): HA 4.959 4.959 5.154 -0.195 RESID 85 (A): CA 51.270 51.270 51.462 -0.192 RESID 85 (A): CB 23.843 23.843 22.924 0.919 RESID 85 (A): H 8.841 8.841 8.923 -0.082 RESID 86 (D): N 121.651 121.651 125.029 -3.378 RESID 86 (D): HA 5.198 5.198 5.058 0.140 RESID 86 (D): CA 53.477 53.477 54.544 -1.067 RESID 86 (D): CB 43.329 43.329 42.691 0.638 RESID 86 (D): H 8.506 8.506 8.329 0.177 RESID 87 (I): N 111.376 111.376 118.085 -6.709 RESID 87 (I): HA 5.379 5.379 5.045 0.334 RESID 87 (I): CA 58.189 58.189 60.122 -1.933 RESID 87 (I): CB 41.389 41.389 38.926 2.462 RESID 87 (I): H 7.966 7.966 8.231 -0.265 RESID 88 (Y): N 118.138 118.138 126.010 -7.872 RESID 88 (Y): HA 5.443 5.443 5.579 -0.136 RESID 88 (Y): CA 57.017 57.017 56.270 0.746 RESID 88 (Y): CB 44.174 44.174 43.089 1.085 RESID 88 (Y): H 8.754 8.754 8.922 -0.168 RESID 89 (K): N 123.705 123.705 120.283 3.422 RESID 89 (K): HA 5.177 5.177 5.148 0.029 RESID 89 (K): CA 54.466 54.466 54.367 0.099 RESID 89 (K): CB 37.138 37.138 36.262 0.876 RESID 89 (K): H 9.595 9.595 8.902 0.693 RESID 90 (K): N 129.328 129.328 124.377 4.951 RESID 90 (K): HA 3.820 3.820 4.195 -0.375 RESID 90 (K): CA 57.666 57.666 56.254 1.413 RESID 90 (K): CB 32.827 32.827 33.133 -0.306 RESID 90 (K): H 10.195 10.195 8.733 1.462 RESID 91 (K): N 126.034 126.034 127.262 -1.228 RESID 91 (K): HA 4.110 4.110 4.130 -0.020 RESID 91 (K): CA 57.325 57.325 56.514 0.811 RESID 91 (K): CB 33.325 33.325 32.522 0.803 RESID 91 (K): H 8.459 8.459 8.119 0.340 RESID 92 (L): N 123.360 123.360 126.469 -3.109 RESID 92 (L): HA 4.285 4.285 4.497 -0.212 RESID 92 (L): CA 54.817 54.817 54.584 0.233 RESID 92 (L): CB 42.315 42.315 42.989 -0.674 RESID 92 (L): H 8.266 8.266 8.516 -0.250 RESID 93 (E): N 121.993 121.993 125.566 -3.573 RESID 93 (E): HA 4.224 4.224 4.374 -0.150 RESID 93 (E): CA 55.832 55.832 55.666 0.166 RESID 93 (E): CB 30.425 30.425 32.050 -1.625 RESID 93 (E): H 8.311 8.311 8.361 -0.050 RESID 94 (H): N 119.802 119.802 122.426 -2.624 RESID 94 (H): HA 4.636 4.636 4.869 -0.233 RESID 94 (H): CA 55.059 55.059 56.170 -1.111 RESID 94 (H): CB 29.131 29.131 30.938 -1.807 RESID 94 (H): H 8.567 8.567 8.698 -0.131 RESID 95 (H): N 119.430 119.430 118.377 1.053 RESID 95 (H): HA 4.637 4.637 4.877 -0.240 RESID 95 (H): CA 55.174 55.174 56.277 -1.103 RESID 95 (H): CB 29.082 29.082 29.925 -0.843 RESID 95 (H): H 8.600 8.600 8.480 0.120 N HA C CA CB H RESID 24 (I): 1.168 0.503 0.616 -0.242 0.492 0.302 RESID 25 (M): -0.295 -0.004 0.843 0.949 1.420 -0.254 RESID 26 (K): -0.764 0.164 0.827 -0.032 -0.202 0.369 RESID 27 (K): 2.839 -0.171 -1.419 1.038 0.228 0.517 RESID 28 (T): -7.247 0.108 ----- -2.112 -0.242 -0.254 RESID 29 (D): -1.833 0.147 ----- -0.206 -0.145 -0.856 RESID 30 (F): 3.329 -0.160 ----- 0.283 -0.185 0.364 RESID 31 (D): -2.179 0.049 ----- -0.748 -0.692 0.339 RESID 32 (K): -4.569 0.088 ----- -0.158 1.061 -1.159 RESID 33 (V): -3.093 0.178 ----- -0.095 1.287 -0.111 RESID 34 (A): -1.581 0.354 ----- 0.283 1.623 -0.744 RESID 35 (S): -1.661 0.136 ----- 0.013 -0.207 -0.263 RESID 36 (E): 0.595 0.130 ----- -0.248 -0.339 0.682 RESID 37 (Y): -0.588 -0.294 ----- 1.067 1.773 0.171 RESID 38 (T): -0.271 0.061 ----- 0.810 0.928 0.470 RESID 39 (K): -0.436 0.380 ----- 0.934 0.802 0.396 RESID 40 (I): -0.259 0.164 ----- 0.626 1.008 0.588 RESID 41 (G): 0.224 ----- ----- 0.225 ----- -0.059 RESID 42 (T): -0.517 0.557 ----- -0.384 1.812 -0.002 RESID 43 (I): -4.874 -0.050 ----- 0.570 2.163 0.182 RESID 44 (S): -2.230 0.321 ----- 0.088 -0.012 0.023 RESID 45 (T): 1.078 0.039 ----- 0.220 -0.284 0.859 RESID 46 (T): -2.197 0.140 ----- -0.727 1.661 -0.058 RESID 47 (G): -3.423 ----- ----- 0.404 ----- 0.678 RESID 48 (E): -1.724 -0.307 ----- -0.647 0.432 -0.020 RESID 49 (M): -3.657 0.025 ----- 0.563 0.444 0.488 RESID 50 (S): 0.414 0.336 ----- -0.490 -0.027 0.324 RESID 51 (P): ----- 0.068 ----- 0.567 0.133 ----- RESID 52 (L): 0.217 0.044 ----- 0.750 0.843 0.083 RESID 53 (D): 0.036 -0.129 ----- -0.808 -1.003 -0.973 RESID 54 (A): 1.233 0.227 ----- -0.224 -0.098 0.602 RESID 55 (R): -1.464 -0.158 ----- 0.368 0.169 0.089 RESID 56 (E): -3.022 0.014 ----- -0.495 -0.655 -0.557 RESID 57 (D): -0.243 -0.077 ----- 0.516 1.704 0.267 RESID 58 (L): -2.455 -0.083 ----- -0.346 -0.352 0.217 RESID 59 (I): -0.841 -0.235 ----- 0.142 0.034 -0.231 RESID 60 (K): -0.866 0.236 ----- -0.312 -0.141 -0.161 RESID 61 (K): 0.511 0.024 ----- -0.186 1.258 0.090 RESID 62 (A): 1.211 -0.189 ----- -0.043 0.730 0.391 RESID 63 (D): 1.555 0.188 ----- 0.017 -2.046 0.739 RESID 64 (E): 1.226 -0.022 ----- 0.320 -0.308 -0.006 RESID 65 (K): 0.379 -0.109 ----- -0.546 0.245 -0.610 RESID 66 (G): 0.392 ----- ----- 0.449 ----- 0.212 RESID 67 (A): -3.693 -0.134 ----- -0.408 1.367 0.179 RESID 68 (D): -4.606 0.352 ----- -0.145 2.313 0.467 RESID 69 (V): -0.439 0.690 ----- -0.793 2.083 -0.046 RESID 70 (V): 0.769 0.164 ----- -1.387 1.269 -0.097 RESID 71 (V): -1.158 -0.023 ----- 0.711 2.743 0.148 RESID 72 (L): -2.903 0.137 ----- 0.365 1.661 0.203 RESID 73 (T): -0.220 0.046 ----- -1.679 0.625 0.386 RESID 74 (S): -2.609 0.285 ----- -2.166 0.424 0.502 RESID 75 (G): -0.716 ----- ----- 0.460 ----- 0.189 RESID 76 (Q): -2.036 0.407 ----- -0.224 1.296 -0.028 RESID 77 (T): -6.623 0.038 ----- -0.318 0.339 -0.131 RESID 78 (E): 1.799 0.432 ----- -1.958 1.602 -0.081 RESID 79 (N): -4.256 0.061 ----- -0.243 0.325 0.370 RESID 80 (K): -1.672 0.327 ----- -1.187 3.564 -0.403 RESID 81 (I): 3.506 -0.206 ----- 1.770 1.093 0.169 RESID 82 (H): -2.590 0.318 ----- -2.068 -0.946 -0.175 RESID 83 (G): 2.953 ----- ----- 0.335 ----- 0.496 RESID 84 (T): -2.504 -0.012 ----- -0.155 0.845 0.247 RESID 85 (A): -3.626 -0.195 ----- -0.192 0.919 -0.082 RESID 86 (D): -3.378 0.140 ----- -1.067 0.638 0.177 RESID 87 (I): -6.709 0.334 ----- -1.933 2.462 -0.265 RESID 88 (Y): -7.872 -0.136 ----- 0.746 1.085 -0.168 RESID 89 (K): 3.422 0.029 ----- 0.099 0.876 0.693 RESID 90 (K): 4.951 -0.375 ----- 1.413 -0.306 1.462 RESID 91 (K): -1.228 -0.020 ----- 0.811 0.803 0.340 RESID 92 (L): -3.109 -0.212 ----- 0.233 -0.674 -0.250 RESID 93 (E): -3.573 -0.150 ----- 0.166 -1.625 -0.050 RESID 94 (H): -2.624 -0.233 ----- -1.111 -1.807 -0.131 RESID 95 (H): 1.053 -0.240 ----- -1.103 -0.843 0.120 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 72 Average Difference: 1.213 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 78 Average Difference: -0.096 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 5 Average Difference: -0.094 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 73 Average Difference: 0.123 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 68 Average Difference: -0.553 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 72 Average Difference: -0.095 +/- 0.434 ppm