For BMRB entry 17381: ############################################################################ For conformer 1: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.528 -0.102 RESID 2 (P): CA 63.053 62.908 0.145 RESID 2 (P): CB 32.185 32.214 -0.029 RESID 3 (K): N 122.412 122.282 0.130 RESID 3 (K): HA 4.208 4.536 -0.328 RESID 3 (K): CA 56.095 56.339 -0.244 RESID 3 (K): CB 33.225 32.158 1.067 RESID 4 (T): N 117.267 117.072 0.195 RESID 4 (T): HA 4.712 5.233 -0.521 RESID 4 (T): CA 60.400 60.808 -0.408 RESID 4 (T): CB 71.286 70.362 0.924 RESID 5 (I): N 124.469 121.853 2.616 RESID 5 (I): HA 3.759 4.807 -1.048 RESID 5 (I): CA 62.707 59.694 3.013 RESID 5 (I): CB 39.064 39.293 -0.229 RESID 6 (L): N 127.416 121.885 5.531 RESID 6 (L): HA 4.356 4.668 -0.312 RESID 6 (L): CA 55.221 54.261 0.960 RESID 6 (L): CB 42.775 43.024 -0.249 RESID 7 (G): N 105.743 106.437 -0.694 RESID 7 (G): CA 44.877 45.063 -0.186 RESID 8 (I): N 113.109 122.995 -9.886 RESID 8 (I): HA 5.444 5.027 0.417 RESID 8 (I): CA 59.305 59.602 -0.297 RESID 8 (I): CB 42.148 41.465 0.683 RESID 9 (E): N 119.502 124.379 -4.877 RESID 9 (E): HA 4.767 5.179 -0.412 RESID 9 (E): CA 54.474 54.682 -0.208 RESID 9 (E): CB 33.785 33.565 0.220 RESID 10 (V): N 125.392 126.286 -0.894 RESID 10 (V): HA 3.969 4.150 -0.181 RESID 10 (V): CA 65.188 63.199 1.989 RESID 10 (V): CB 31.372 31.985 -0.613 RESID 11 (S): N 125.798 124.216 1.582 RESID 11 (S): HA 4.592 4.826 -0.234 RESID 11 (S): CA 58.350 57.502 0.848 RESID 11 (S): CB 64.580 64.383 0.197 RESID 12 (Q): N 123.552 119.052 4.500 RESID 12 (Q): HA 4.359 4.933 -0.574 RESID 12 (Q): CA 55.787 54.946 0.841 RESID 12 (Q): CB 31.617 30.616 1.001 RESID 13 (E): N 126.494 123.016 3.478 RESID 13 (E): CB 28.890 30.620 -1.730 RESID 14 (P): HA 4.109 3.937 0.172 RESID 14 (P): CA 60.956 62.293 -1.337 RESID 14 (P): CB 32.958 31.824 1.134 RESID 15 (K): N 120.326 121.830 -1.504 RESID 15 (K): HA 3.874 4.351 -0.477 RESID 15 (K): CA 58.765 57.541 1.224 RESID 15 (K): CB 32.411 33.655 -1.244 RESID 16 (K): N 124.935 119.880 5.055 RESID 16 (K): HA 4.849 3.724 1.125 RESID 16 (K): CA 56.392 57.154 -0.762 RESID 16 (K): CB 34.892 30.253 4.639 RESID 17 (D): N 119.940 119.028 0.912 RESID 17 (D): HA 5.212 5.484 -0.272 RESID 17 (D): CA 53.570 52.700 0.870 RESID 17 (D): CB 42.435 44.742 -2.307 RESID 18 (Y): N 121.043 120.489 0.554 RESID 18 (Y): HA 4.618 5.250 -0.632 RESID 18 (Y): CA 58.053 55.575 2.478 RESID 18 (Y): CB 43.339 41.391 1.948 RESID 19 (L): N 124.290 119.225 5.065 RESID 19 (L): HA 5.247 4.534 0.713 RESID 19 (L): CA 52.699 53.623 -0.924 RESID 19 (L): CB 44.091 43.206 0.885 RESID 20 (V): N 119.067 120.810 -1.743 RESID 20 (V): HA 3.641 3.489 0.152 RESID 20 (V): CA 63.874 65.321 -1.447 RESID 20 (V): CB 32.187 31.554 0.633 RESID 21 (G): N 115.330 115.075 0.255 RESID 21 (G): CA 44.467 45.648 -1.181 RESID 22 (D): N 124.099 121.973 2.126 RESID 22 (D): HA 4.609 4.772 -0.163 RESID 22 (D): CA 55.337 54.965 0.372 RESID 22 (D): CB 41.916 42.351 -0.435 RESID 23 (S): N 116.410 113.257 3.153 RESID 23 (S): HA 4.592 3.741 0.851 RESID 23 (S): CA 57.629 59.065 -1.436 RESID 23 (S): CB 63.960 61.800 2.160 RESID 24 (L): N 121.276 113.887 7.389 RESID 24 (L): HA 4.255 3.666 0.589 RESID 24 (L): CA 55.291 56.217 -0.926 RESID 24 (L): CB 42.211 40.562 1.649 RESID 25 (D): N 119.231 121.316 -2.085 RESID 25 (D): HA 4.577 4.524 0.053 RESID 25 (D): CA 53.549 53.130 0.419 RESID 25 (D): CB 38.818 41.618 -2.800 RESID 26 (L): N 121.168 122.633 -1.465 RESID 26 (L): HA 4.350 4.051 0.299 RESID 26 (L): CA 53.656 56.130 -2.474 RESID 26 (L): CB 41.115 41.853 -0.738 RESID 27 (S): N 116.003 121.131 -5.128 RESID 27 (S): HA 3.929 4.784 -0.855 RESID 27 (S): CB 62.930 65.965 -3.035 RESID 28 (E): N 120.215 120.598 -0.383 RESID 28 (E): HA 4.278 4.179 0.099 RESID 28 (E): CA 55.780 58.800 -3.020 RESID 28 (E): CB 30.549 29.628 0.921 RESID 29 (G): N 105.496 107.842 -2.346 RESID 29 (G): CA 44.378 45.969 -1.591 RESID 30 (R): N 126.357 120.934 5.423 RESID 30 (R): HA 5.314 5.338 -0.024 RESID 30 (R): CA 54.363 53.999 0.364 RESID 30 (R): CB 34.338 34.153 0.185 RESID 31 (F): N 119.500 117.162 2.338 RESID 31 (F): HA 5.475 5.874 -0.399 RESID 31 (F): CA 55.395 54.971 0.424 RESID 31 (F): CB 41.670 42.619 -0.949 RESID 32 (A): N 123.554 122.706 0.848 RESID 32 (A): HA 5.001 5.485 -0.484 RESID 32 (A): CA 50.076 50.024 0.052 RESID 32 (A): CB 21.889 22.812 -0.923 RESID 33 (V): N 123.669 118.879 4.790 RESID 33 (V): HA 4.282 5.214 -0.932 RESID 33 (V): CA 61.007 59.386 1.621 RESID 33 (V): CB 33.214 35.194 -1.980 RESID 34 (A): N 129.295 130.056 -0.761 RESID 34 (A): HA 4.900 5.734 -0.834 RESID 34 (A): CA 50.789 50.005 0.784 RESID 34 (A): CB 20.298 21.440 -1.142 RESID 35 (Y): N 120.004 124.806 -4.802 RESID 35 (Y): HA 5.424 4.949 0.475 RESID 35 (Y): CA 57.622 57.431 0.191 RESID 35 (Y): CB 42.266 40.636 1.630 RESID 36 (S): N 115.138 121.146 -6.008 RESID 36 (S): HA 4.191 4.053 0.138 RESID 36 (S): CA 60.453 61.728 -1.275 RESID 36 (S): CB 62.995 62.660 0.335 RESID 37 (N): N 121.102 117.652 3.450 RESID 37 (N): HA 4.873 4.717 0.156 RESID 37 (N): CA 51.967 51.881 0.086 RESID 37 (N): CB 37.153 38.176 -1.023 RESID 38 (D): N 113.921 115.849 -1.928 RESID 38 (D): HA 4.494 4.164 0.330 RESID 38 (D): CA 55.746 55.263 0.483 RESID 38 (D): CB 38.813 38.904 -0.091 RESID 39 (T): N 105.317 112.439 -7.122 RESID 39 (T): HA 4.707 5.141 -0.434 RESID 39 (T): CA 60.356 61.192 -0.836 RESID 39 (T): CB 73.277 73.304 -0.027 RESID 40 (M): N 119.201 124.213 -5.012 RESID 40 (M): HA 5.750 5.334 0.416 RESID 40 (M): CA 53.909 54.780 -0.871 RESID 40 (M): CB 35.892 36.541 -0.649 RESID 41 (E): N 121.387 124.034 -2.647 RESID 41 (E): HA 4.639 5.057 -0.418 RESID 41 (E): CA 54.744 54.657 0.087 RESID 41 (E): CB 34.662 33.286 1.376 RESID 42 (E): N 125.928 121.462 4.466 RESID 42 (E): HA 4.823 5.026 -0.203 RESID 42 (E): CA 55.646 54.538 1.108 RESID 42 (E): CB 31.892 33.596 -1.704 RESID 43 (H): N 121.991 119.372 2.619 RESID 43 (H): HA 4.402 4.799 -0.397 RESID 43 (H): CA 54.297 54.643 -0.346 RESID 43 (H): CB 33.370 33.914 -0.544 RESID 44 (S): N 115.014 117.840 -2.826 RESID 44 (S): HA 5.092 4.900 0.192 RESID 44 (S): CA 57.312 57.326 -0.014 RESID 44 (S): CB 63.984 65.824 -1.840 RESID 45 (F): N 124.570 125.491 -0.921 RESID 45 (F): HA 4.426 4.077 0.349 RESID 45 (F): CA 58.951 58.682 0.269 RESID 45 (F): CB 38.791 37.278 1.513 RESID 46 (T): N 103.526 109.590 -6.064 RESID 46 (T): HA 4.385 4.320 0.065 RESID 46 (T): CA 60.783 61.862 -1.079 RESID 46 (T): CB 68.682 70.792 -2.110 RESID 47 (D): N 123.380 121.977 1.403 RESID 47 (D): HA 4.562 4.926 -0.364 RESID 47 (D): CA 54.888 53.242 1.646 RESID 47 (D): CB 41.133 43.309 -2.176 RESID 48 (E): N 121.226 124.134 -2.908 RESID 48 (E): HA 4.133 4.596 -0.463 RESID 48 (E): CA 57.931 55.996 1.935 RESID 48 (E): CB 29.656 29.939 -0.283 RESID 49 (G): N 112.660 108.732 3.928 RESID 49 (G): CA 44.945 47.321 -2.376 RESID 50 (V): N 121.672 115.398 6.274 RESID 50 (V): HA 4.582 4.316 0.266 RESID 50 (V): CA 62.821 60.150 2.671 RESID 50 (V): CB 32.034 33.574 -1.540 RESID 51 (E): N 127.946 124.971 2.975 RESID 51 (E): HA 4.819 4.777 0.042 RESID 51 (E): CA 54.887 55.529 -0.642 RESID 51 (E): CB 33.371 31.128 2.243 RESID 52 (I): N 126.322 126.675 -0.353 RESID 52 (I): HA 5.297 4.934 0.363 RESID 52 (I): CA 58.578 60.322 -1.744 RESID 52 (I): CB 38.247 39.223 -0.976 RESID 53 (S): N 123.595 121.551 2.044 RESID 53 (S): HA 4.991 5.192 -0.201 RESID 53 (S): CA 56.927 56.649 0.278 RESID 53 (S): CB 66.893 66.667 0.226 RESID 54 (G): N 105.464 114.933 -9.469 RESID 54 (G): CA 45.100 45.287 -0.187 RESID 55 (Y): N 120.601 119.971 0.630 RESID 55 (Y): HA 4.634 4.543 0.091 RESID 55 (Y): CA 57.249 58.025 -0.776 RESID 55 (Y): CB 39.300 39.749 -0.449 RESID 56 (D): N 130.756 122.679 8.077 RESID 56 (D): HA 4.335 4.769 -0.434 RESID 56 (D): CA 51.930 52.523 -0.593 RESID 56 (D): CB 42.104 39.892 2.212 RESID 57 (A): N 127.595 128.263 -0.668 RESID 57 (A): HA 3.607 4.111 -0.504 RESID 57 (A): CA 53.247 55.334 -2.087 RESID 57 (A): CB 18.894 18.558 0.336 RESID 58 (Q): N 110.353 115.216 -4.863 RESID 58 (Q): HA 4.218 4.333 -0.115 RESID 58 (Q): CA 54.232 58.049 -3.817 RESID 58 (Q): CB 28.541 29.413 -0.872 RESID 59 (K): N 123.829 119.560 4.269 RESID 59 (K): HA 4.368 4.897 -0.529 RESID 59 (K): CA 54.732 55.026 -0.294 RESID 59 (K): CB 33.957 34.412 -0.455 RESID 60 (T): N 112.254 115.284 -3.030 RESID 60 (T): HA 4.001 4.999 -0.998 RESID 60 (T): CA 61.257 59.836 1.421 RESID 60 (T): CB 70.454 71.440 -0.986 RESID 61 (G): N 109.109 108.838 0.271 RESID 61 (G): CA 43.658 45.445 -1.787 RESID 62 (R): N 121.246 121.308 -0.062 RESID 62 (R): HA 4.885 4.731 0.154 RESID 62 (R): CA 55.919 55.518 0.401 RESID 62 (R): CB 30.711 30.285 0.426 RESID 63 (Q): N 127.355 125.003 2.352 RESID 63 (Q): HA 4.599 5.069 -0.470 RESID 63 (Q): CA 55.406 54.080 1.326 RESID 63 (Q): CB 31.825 32.300 -0.475 RESID 64 (T): N 120.262 116.127 4.135 RESID 64 (T): HA 4.747 4.776 -0.029 RESID 64 (T): CA 62.257 61.190 1.067 RESID 64 (T): CB 69.384 70.198 -0.814 RESID 65 (L): N 103.173 122.573 -19.400 RESID 65 (L): HA 4.624 5.051 -0.427 RESID 65 (L): CA 52.864 54.044 -1.180 RESID 65 (L): CB 41.356 46.188 -4.832 RESID 66 (T): N 113.554 120.551 -6.997 RESID 66 (T): HA 4.582 5.040 -0.458 RESID 66 (T): CA 61.901 62.007 -0.106 RESID 66 (T): CB 71.071 71.364 -0.293 RESID 67 (L): N 131.077 125.355 5.722 RESID 67 (L): HA 5.493 5.297 0.196 RESID 67 (L): CA 54.817 53.703 1.114 RESID 67 (L): CB 42.984 42.986 -0.002 RESID 68 (H): N 123.965 121.451 2.514 RESID 68 (H): HA 5.185 5.161 0.024 RESID 68 (H): CA 53.601 53.937 -0.336 RESID 68 (H): CB 30.628 31.579 -0.951 RESID 69 (Y): N 122.897 125.908 -3.011 RESID 69 (Y): HA 4.516 5.044 -0.528 RESID 69 (Y): CA 58.797 56.568 2.229 RESID 69 (Y): CB 41.373 41.715 -0.342 RESID 70 (Q): N 125.281 125.096 0.185 RESID 70 (Q): HA 3.530 3.781 -0.251 RESID 70 (Q): CA 56.551 57.862 -1.311 RESID 70 (Q): CB 26.259 28.236 -1.977 RESID 71 (G): N 103.587 112.519 -8.932 RESID 71 (G): CA 45.478 45.443 0.035 RESID 72 (H): N 121.081 118.137 2.944 RESID 72 (H): HA 4.593 4.841 -0.248 RESID 72 (H): CA 55.428 55.545 -0.117 RESID 72 (H): CB 32.707 32.201 0.506 RESID 73 (E): N 118.675 117.962 0.713 RESID 73 (E): HA 5.666 5.180 0.486 RESID 73 (E): CA 54.636 54.534 0.102 RESID 73 (E): CB 33.790 33.772 0.018 RESID 74 (V): N 118.850 120.469 -1.619 RESID 74 (V): HA 4.463 4.607 -0.144 RESID 74 (V): CA 61.108 59.988 1.120 RESID 74 (V): CB 34.148 35.807 -1.659 RESID 75 (S): N 122.027 118.634 3.393 RESID 75 (S): HA 5.780 5.690 0.090 RESID 75 (S): CA 57.732 55.782 1.950 RESID 75 (S): CB 66.037 66.157 -0.120 RESID 76 (F): N 118.193 119.775 -1.582 RESID 76 (F): HA 4.863 5.145 -0.282 RESID 76 (F): CA 56.673 56.566 0.107 RESID 76 (F): CB 40.279 44.388 -4.109 RESID 77 (D): N 120.491 119.097 1.394 RESID 77 (D): HA 5.806 5.697 0.109 RESID 77 (D): CA 53.073 53.175 -0.102 RESID 77 (D): CB 42.741 44.433 -1.692 RESID 78 (V): N 110.657 120.717 -10.060 RESID 78 (V): HA 5.047 5.206 -0.159 RESID 78 (V): CA 59.053 59.540 -0.487 RESID 78 (V): CB 35.283 34.800 0.483 RESID 79 (L): N 122.939 125.744 -2.805 RESID 79 (L): HA 4.949 5.087 -0.138 RESID 79 (L): CA 54.177 53.238 0.939 RESID 79 (L): CB 45.105 45.394 -0.289 RESID 80 (V): N 126.472 123.572 2.900 RESID 80 (V): HA 4.715 4.466 0.249 RESID 80 (V): CA 61.147 60.015 1.132 RESID 80 (V): CB 32.895 33.457 -0.562 RESID 81 (S): N 126.279 124.688 1.591 RESID 81 (S): CA 56.939 55.652 1.287 RESID 81 (S): CB 63.402 64.454 -1.052 RESID 82 (P): HA 4.505 4.378 0.127 RESID 82 (P): CA 62.559 63.375 -0.816 RESID 82 (P): CB 32.346 31.251 1.095 RESID 83 (K): N 120.496 122.613 -2.117 RESID 83 (K): HA 4.201 4.083 0.118 RESID 83 (K): CA 56.594 57.980 -1.386 RESID 83 (K): CB 33.495 31.827 1.668 RESID 84 (A): N 126.301 121.070 5.231 RESID 84 (A): HA 4.242 4.772 -0.530 RESID 84 (A): CA 52.163 51.469 0.694 RESID 84 (A): CB 19.155 22.346 -3.191 RESID 85 (A): N 121.954 120.297 1.657 RESID 85 (A): HA 4.234 4.966 -0.732 RESID 85 (A): CA 52.147 50.954 1.193 RESID 85 (A): CB 19.355 22.780 -3.425 RESID 86 (L): N 124.450 123.034 1.416 RESID 87 (N): HA 4.871 4.567 0.304 RESID 87 (N): CA 53.032 53.826 -0.794 RESID 87 (N): CB 41.153 38.893 2.260 RESID 88 (D): N 123.652 126.108 -2.456 RESID 88 (D): HA 4.509 4.754 -0.245 RESID 88 (D): CA 54.734 54.151 0.583 RESID 88 (D): CB 41.045 39.677 1.368 N HA C CA CB H RESID 2 (P): 9999.999 -0.102 9999.999 0.145 -0.029 9999.999 RESID 3 (K): 9999.999 -0.328 9999.999 -0.244 1.067 9999.999 RESID 4 (T): 9999.999 -0.521 9999.999 -0.408 0.924 9999.999 RESID 5 (I): 9999.999 -1.048 9999.999 3.013 -0.229 9999.999 RESID 6 (L): 9999.999 -0.312 9999.999 0.960 -0.249 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 -0.186 9999.999 9999.999 RESID 8 (I): 9999.999 0.417 9999.999 -0.297 0.683 9999.999 RESID 9 (E): 9999.999 -0.412 9999.999 -0.208 0.220 9999.999 RESID 10 (V): 9999.999 -0.181 9999.999 1.989 -0.613 9999.999 RESID 11 (S): 9999.999 -0.234 9999.999 0.848 0.197 9999.999 RESID 12 (Q): 9999.999 -0.574 9999.999 0.841 1.001 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.730 9999.999 RESID 14 (P): 9999.999 0.172 9999.999 -1.337 1.134 9999.999 RESID 15 (K): 9999.999 -0.477 9999.999 1.224 -1.244 9999.999 RESID 16 (K): 9999.999 1.125 9999.999 -0.762 4.639 9999.999 RESID 17 (D): 9999.999 -0.272 9999.999 0.870 -2.307 9999.999 RESID 18 (Y): 9999.999 -0.632 9999.999 2.478 1.948 9999.999 RESID 19 (L): 9999.999 0.713 9999.999 -0.924 0.885 9999.999 RESID 20 (V): 9999.999 0.152 9999.999 -1.447 0.633 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -1.181 9999.999 9999.999 RESID 22 (D): 9999.999 -0.163 9999.999 0.372 -0.435 9999.999 RESID 23 (S): 9999.999 0.851 9999.999 -1.436 2.160 9999.999 RESID 24 (L): 9999.999 0.589 9999.999 -0.926 1.649 9999.999 RESID 25 (D): 9999.999 0.053 9999.999 0.419 -2.800 9999.999 RESID 26 (L): 9999.999 0.299 9999.999 -2.474 -0.738 9999.999 RESID 27 (S): 9999.999 -0.855 9999.999 9999.999 -3.035 9999.999 RESID 28 (E): 9999.999 0.099 9999.999 -3.020 0.921 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.591 9999.999 9999.999 RESID 30 (R): 9999.999 -0.024 9999.999 0.364 0.185 9999.999 RESID 31 (F): 9999.999 -0.399 9999.999 0.424 -0.949 9999.999 RESID 32 (A): 9999.999 -0.484 9999.999 0.052 -0.923 9999.999 RESID 33 (V): 9999.999 -0.932 9999.999 1.621 -1.980 9999.999 RESID 34 (A): 9999.999 -0.834 9999.999 0.784 -1.142 9999.999 RESID 35 (Y): 9999.999 0.475 9999.999 0.191 1.630 9999.999 RESID 36 (S): 9999.999 0.138 9999.999 -1.275 0.335 9999.999 RESID 37 (N): 9999.999 0.156 9999.999 0.086 -1.023 9999.999 RESID 38 (D): 9999.999 0.330 9999.999 0.483 -0.091 9999.999 RESID 39 (T): 9999.999 -0.434 9999.999 -0.836 -0.027 9999.999 RESID 40 (M): 9999.999 0.416 9999.999 -0.871 -0.649 9999.999 RESID 41 (E): 9999.999 -0.418 9999.999 0.087 1.376 9999.999 RESID 42 (E): 9999.999 -0.203 9999.999 1.108 -1.704 9999.999 RESID 43 (H): 9999.999 -0.397 9999.999 -0.346 -0.544 9999.999 RESID 44 (S): 9999.999 0.192 9999.999 -0.014 -1.840 9999.999 RESID 45 (F): 9999.999 0.349 9999.999 0.269 1.513 9999.999 RESID 46 (T): 9999.999 0.065 9999.999 -1.079 -2.110 9999.999 RESID 47 (D): 9999.999 -0.364 9999.999 1.646 -2.176 9999.999 RESID 48 (E): 9999.999 -0.463 9999.999 1.935 -0.283 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -2.376 9999.999 9999.999 RESID 50 (V): 9999.999 0.266 9999.999 2.671 -1.540 9999.999 RESID 51 (E): 9999.999 0.042 9999.999 -0.642 2.243 9999.999 RESID 52 (I): 9999.999 0.363 9999.999 -1.744 -0.976 9999.999 RESID 53 (S): 9999.999 -0.201 9999.999 0.278 0.226 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.187 9999.999 9999.999 RESID 55 (Y): 9999.999 0.091 9999.999 -0.776 -0.449 9999.999 RESID 56 (D): 9999.999 -0.434 9999.999 -0.593 2.212 9999.999 RESID 57 (A): 9999.999 -0.504 9999.999 -2.087 0.336 9999.999 RESID 58 (Q): 9999.999 -0.115 9999.999 -3.817 -0.872 9999.999 RESID 59 (K): 9999.999 -0.529 9999.999 -0.294 -0.455 9999.999 RESID 60 (T): 9999.999 -0.998 9999.999 1.421 -0.986 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.787 9999.999 9999.999 RESID 62 (R): 9999.999 0.154 9999.999 0.401 0.426 9999.999 RESID 63 (Q): 9999.999 -0.470 9999.999 1.326 -0.475 9999.999 RESID 64 (T): 9999.999 -0.029 9999.999 1.067 -0.814 9999.999 RESID 65 (L): 9999.999 -0.427 9999.999 -1.180 -4.832 9999.999 RESID 66 (T): 9999.999 -0.458 9999.999 -0.106 -0.293 9999.999 RESID 67 (L): 9999.999 0.196 9999.999 1.114 -0.002 9999.999 RESID 68 (H): 9999.999 0.024 9999.999 -0.336 -0.951 9999.999 RESID 69 (Y): 9999.999 -0.528 9999.999 2.229 -0.342 9999.999 RESID 70 (Q): 9999.999 -0.251 9999.999 -1.311 -1.977 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.035 9999.999 9999.999 RESID 72 (H): 9999.999 -0.248 9999.999 -0.117 0.506 9999.999 RESID 73 (E): 9999.999 0.486 9999.999 0.102 0.018 9999.999 RESID 74 (V): 9999.999 -0.144 9999.999 1.120 -1.659 9999.999 RESID 75 (S): 9999.999 0.090 9999.999 1.950 -0.120 9999.999 RESID 76 (F): 9999.999 -0.282 9999.999 0.107 -4.109 9999.999 RESID 77 (D): 9999.999 0.109 9999.999 -0.102 -1.692 9999.999 RESID 78 (V): 9999.999 -0.159 9999.999 -0.487 0.483 9999.999 RESID 79 (L): 9999.999 -0.138 9999.999 0.939 -0.289 9999.999 RESID 80 (V): 9999.999 0.249 9999.999 1.132 -0.562 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.287 -1.052 9999.999 RESID 82 (P): 9999.999 0.127 9999.999 -0.816 1.095 9999.999 RESID 83 (K): 9999.999 0.118 9999.999 -1.386 1.668 9999.999 RESID 84 (A): 9999.999 -0.530 9999.999 0.694 -3.191 9999.999 RESID 85 (A): 9999.999 -0.732 9999.999 1.193 -3.425 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 0.304 9999.999 -0.794 2.260 9999.999 RESID 88 (D): 9999.999 -0.245 9999.999 0.583 1.368 9999.999 RMS(OBS, PRED) for N (n=83): 4.55459 ppm Std.dev. of prediction error for HA: 0.467949 ppm Average of prediction error for HA: 0.149752 (> 3*0.467949/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.49158 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.28245 ppm RMS(OBS, PRED) for CB (n=79): 1.60672 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 2: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.596 -0.170 RESID 2 (P): CA 63.053 62.936 0.117 RESID 2 (P): CB 32.185 32.478 -0.293 RESID 3 (K): N 122.412 122.110 0.302 RESID 3 (K): HA 4.208 4.915 -0.707 RESID 3 (K): CA 56.095 55.304 0.791 RESID 3 (K): CB 33.225 35.792 -2.567 RESID 4 (T): N 117.267 116.340 0.927 RESID 4 (T): HA 4.712 5.197 -0.485 RESID 4 (T): CA 60.400 59.565 0.835 RESID 4 (T): CB 71.286 71.734 -0.448 RESID 5 (I): N 124.469 117.214 7.255 RESID 5 (I): HA 3.759 4.600 -0.841 RESID 5 (I): CA 62.707 58.861 3.846 RESID 5 (I): CB 39.064 40.536 -1.472 RESID 6 (L): N 127.416 121.227 6.189 RESID 6 (L): HA 4.356 4.498 -0.142 RESID 6 (L): CA 55.221 55.608 -0.387 RESID 6 (L): CB 42.775 45.098 -2.323 RESID 7 (G): N 105.743 107.314 -1.571 RESID 7 (G): CA 44.877 44.482 0.395 RESID 8 (I): N 113.109 123.044 -9.935 RESID 8 (I): HA 5.444 4.981 0.463 RESID 8 (I): CA 59.305 59.213 0.092 RESID 8 (I): CB 42.148 41.790 0.358 RESID 9 (E): N 119.502 127.533 -8.031 RESID 9 (E): HA 4.767 4.938 -0.171 RESID 9 (E): CA 54.474 54.396 0.078 RESID 9 (E): CB 33.785 32.771 1.014 RESID 10 (V): N 125.392 126.565 -1.173 RESID 10 (V): HA 3.969 4.338 -0.369 RESID 10 (V): CA 65.188 62.898 2.290 RESID 10 (V): CB 31.372 31.929 -0.557 RESID 11 (S): N 125.798 125.404 0.394 RESID 11 (S): HA 4.592 4.810 -0.218 RESID 11 (S): CA 58.350 57.427 0.923 RESID 11 (S): CB 64.580 64.521 0.059 RESID 12 (Q): N 123.552 119.690 3.862 RESID 12 (Q): HA 4.359 4.583 -0.224 RESID 12 (Q): CA 55.787 55.891 -0.104 RESID 12 (Q): CB 31.617 29.084 2.533 RESID 13 (E): N 126.494 123.583 2.911 RESID 13 (E): CB 28.890 29.901 -1.011 RESID 14 (P): HA 4.109 4.462 -0.353 RESID 14 (P): CA 60.956 62.687 -1.731 RESID 14 (P): CB 32.958 32.119 0.839 RESID 15 (K): N 120.326 121.965 -1.639 RESID 15 (K): HA 3.874 4.434 -0.560 RESID 15 (K): CA 58.765 57.619 1.146 RESID 15 (K): CB 32.411 33.690 -1.279 RESID 16 (K): N 124.935 119.882 5.053 RESID 16 (K): HA 4.849 3.748 1.101 RESID 16 (K): CA 56.392 57.268 -0.876 RESID 16 (K): CB 34.892 29.858 5.034 RESID 17 (D): N 119.940 118.704 1.236 RESID 17 (D): HA 5.212 5.344 -0.132 RESID 17 (D): CA 53.570 52.764 0.806 RESID 17 (D): CB 42.435 44.597 -2.162 RESID 18 (Y): N 121.043 120.530 0.513 RESID 18 (Y): HA 4.618 5.257 -0.639 RESID 18 (Y): CA 58.053 55.640 2.413 RESID 18 (Y): CB 43.339 41.417 1.922 RESID 19 (L): N 124.290 122.384 1.906 RESID 19 (L): HA 5.247 4.526 0.721 RESID 19 (L): CA 52.699 54.688 -1.989 RESID 19 (L): CB 44.091 43.582 0.509 RESID 20 (V): N 119.067 125.771 -6.704 RESID 20 (V): HA 3.641 3.608 0.033 RESID 20 (V): CA 63.874 65.562 -1.688 RESID 20 (V): CB 32.187 31.551 0.636 RESID 21 (G): N 115.330 114.364 0.966 RESID 21 (G): CA 44.467 45.421 -0.954 RESID 22 (D): N 124.099 121.995 2.104 RESID 22 (D): HA 4.609 4.846 -0.237 RESID 22 (D): CA 55.337 52.647 2.690 RESID 22 (D): CB 41.916 40.779 1.137 RESID 23 (S): N 116.410 113.360 3.050 RESID 23 (S): HA 4.592 4.206 0.386 RESID 23 (S): CA 57.629 60.599 -2.970 RESID 23 (S): CB 63.960 61.826 2.134 RESID 24 (L): N 121.276 123.830 -2.554 RESID 24 (L): HA 4.255 3.661 0.594 RESID 24 (L): CA 55.291 55.134 0.157 RESID 24 (L): CB 42.211 42.592 -0.381 RESID 25 (D): N 119.231 121.792 -2.561 RESID 25 (D): HA 4.577 4.853 -0.276 RESID 25 (D): CA 53.549 53.176 0.373 RESID 25 (D): CB 38.818 42.468 -3.650 RESID 26 (L): N 121.168 122.193 -1.025 RESID 26 (L): HA 4.350 4.224 0.126 RESID 26 (L): CA 53.656 55.249 -1.593 RESID 26 (L): CB 41.115 41.856 -0.741 RESID 27 (S): N 116.003 118.608 -2.605 RESID 27 (S): HA 3.929 4.824 -0.895 RESID 27 (S): CB 62.930 64.555 -1.625 RESID 28 (E): N 120.215 119.200 1.015 RESID 28 (E): HA 4.278 4.368 -0.090 RESID 28 (E): CA 55.780 56.624 -0.844 RESID 28 (E): CB 30.549 30.560 -0.011 RESID 29 (G): N 105.496 107.891 -2.395 RESID 29 (G): CA 44.378 46.256 -1.878 RESID 30 (R): N 126.357 121.511 4.846 RESID 30 (R): HA 5.314 4.974 0.340 RESID 30 (R): CA 54.363 54.145 0.218 RESID 30 (R): CB 34.338 33.471 0.867 RESID 31 (F): N 119.500 116.817 2.683 RESID 31 (F): HA 5.475 5.790 -0.315 RESID 31 (F): CA 55.395 54.911 0.484 RESID 31 (F): CB 41.670 42.374 -0.704 RESID 32 (A): N 123.554 122.773 0.781 RESID 32 (A): HA 5.001 5.406 -0.405 RESID 32 (A): CA 50.076 50.365 -0.289 RESID 32 (A): CB 21.889 21.014 0.875 RESID 33 (V): N 123.669 123.448 0.221 RESID 33 (V): HA 4.282 4.978 -0.696 RESID 33 (V): CA 61.007 59.776 1.231 RESID 33 (V): CB 33.214 34.427 -1.213 RESID 34 (A): N 129.295 130.589 -1.294 RESID 34 (A): HA 4.900 5.451 -0.551 RESID 34 (A): CA 50.789 49.984 0.805 RESID 34 (A): CB 20.298 20.750 -0.452 RESID 35 (Y): N 120.004 122.619 -2.615 RESID 35 (Y): HA 5.424 4.860 0.564 RESID 35 (Y): CA 57.622 57.859 -0.237 RESID 35 (Y): CB 42.266 40.749 1.517 RESID 36 (S): N 115.138 117.311 -2.173 RESID 36 (S): HA 4.191 4.409 -0.218 RESID 36 (S): CA 60.453 60.080 0.373 RESID 36 (S): CB 62.995 63.363 -0.368 RESID 37 (N): N 121.102 118.710 2.392 RESID 37 (N): HA 4.873 4.935 -0.062 RESID 37 (N): CA 51.967 52.086 -0.119 RESID 37 (N): CB 37.153 38.398 -1.245 RESID 38 (D): N 113.921 115.972 -2.051 RESID 38 (D): HA 4.494 4.210 0.284 RESID 38 (D): CA 55.746 55.373 0.373 RESID 38 (D): CB 38.813 38.910 -0.097 RESID 39 (T): N 105.317 109.098 -3.781 RESID 39 (T): HA 4.707 5.090 -0.383 RESID 39 (T): CA 60.356 60.355 0.001 RESID 39 (T): CB 73.277 71.496 1.781 RESID 40 (M): N 119.201 122.177 -2.976 RESID 40 (M): HA 5.750 5.782 -0.032 RESID 40 (M): CA 53.909 54.239 -0.330 RESID 40 (M): CB 35.892 37.019 -1.127 RESID 41 (E): N 121.387 120.804 0.583 RESID 41 (E): HA 4.639 5.193 -0.554 RESID 41 (E): CA 54.744 54.864 -0.120 RESID 41 (E): CB 34.662 33.454 1.208 RESID 42 (E): N 125.928 121.065 4.863 RESID 42 (E): HA 4.823 5.195 -0.372 RESID 42 (E): CA 55.646 54.743 0.903 RESID 42 (E): CB 31.892 32.838 -0.946 RESID 43 (H): N 121.991 119.975 2.016 RESID 43 (H): HA 4.402 4.731 -0.329 RESID 43 (H): CA 54.297 54.650 -0.353 RESID 43 (H): CB 33.370 33.925 -0.555 RESID 44 (S): N 115.014 117.781 -2.767 RESID 44 (S): HA 5.092 4.670 0.422 RESID 44 (S): CA 57.312 57.349 -0.037 RESID 44 (S): CB 63.984 65.253 -1.269 RESID 45 (F): N 124.570 125.549 -0.979 RESID 45 (F): HA 4.426 4.021 0.405 RESID 45 (F): CA 58.951 58.706 0.245 RESID 45 (F): CB 38.791 37.304 1.487 RESID 46 (T): N 103.526 115.382 -11.856 RESID 46 (T): HA 4.385 4.268 0.117 RESID 46 (T): CA 60.783 62.693 -1.910 RESID 46 (T): CB 68.682 71.374 -2.692 RESID 47 (D): N 123.380 120.550 2.830 RESID 47 (D): HA 4.562 4.601 -0.039 RESID 47 (D): CA 54.888 54.330 0.558 RESID 47 (D): CB 41.133 41.189 -0.056 RESID 48 (E): N 121.226 118.151 3.075 RESID 48 (E): HA 4.133 4.048 0.085 RESID 48 (E): CA 57.931 57.737 0.194 RESID 48 (E): CB 29.656 27.983 1.673 RESID 49 (G): N 112.660 106.429 6.231 RESID 49 (G): CA 44.945 46.318 -1.373 RESID 50 (V): N 121.672 120.913 0.759 RESID 50 (V): HA 4.582 4.541 0.041 RESID 50 (V): CA 62.821 60.964 1.857 RESID 50 (V): CB 32.034 32.818 -0.784 RESID 51 (E): N 127.946 127.350 0.596 RESID 51 (E): HA 4.819 4.958 -0.139 RESID 51 (E): CA 54.887 55.127 -0.240 RESID 51 (E): CB 33.371 32.057 1.314 RESID 52 (I): N 126.322 126.331 -0.009 RESID 52 (I): HA 5.297 4.921 0.376 RESID 52 (I): CA 58.578 60.222 -1.644 RESID 52 (I): CB 38.247 39.855 -1.608 RESID 53 (S): N 123.595 120.714 2.881 RESID 53 (S): HA 4.991 5.065 -0.074 RESID 53 (S): CA 56.927 56.654 0.273 RESID 53 (S): CB 66.893 66.781 0.112 RESID 54 (G): N 105.464 114.858 -9.394 RESID 54 (G): CA 45.100 45.208 -0.108 RESID 55 (Y): N 120.601 121.849 -1.248 RESID 55 (Y): HA 4.634 4.601 0.033 RESID 55 (Y): CA 57.249 57.684 -0.435 RESID 55 (Y): CB 39.300 39.561 -0.261 RESID 56 (D): N 130.756 126.599 4.157 RESID 56 (D): HA 4.335 4.356 -0.021 RESID 56 (D): CA 51.930 53.728 -1.798 RESID 56 (D): CB 42.104 41.272 0.832 RESID 57 (A): N 127.595 125.837 1.758 RESID 57 (A): HA 3.607 3.776 -0.169 RESID 57 (A): CA 53.247 54.905 -1.658 RESID 57 (A): CB 18.894 18.380 0.514 RESID 58 (Q): N 110.353 115.894 -5.541 RESID 58 (Q): HA 4.218 4.630 -0.412 RESID 58 (Q): CA 54.232 57.248 -3.016 RESID 58 (Q): CB 28.541 31.228 -2.687 RESID 59 (K): N 123.829 118.362 5.467 RESID 59 (K): HA 4.368 4.228 0.140 RESID 59 (K): CA 54.732 56.652 -1.920 RESID 59 (K): CB 33.957 32.981 0.976 RESID 60 (T): N 112.254 114.715 -2.461 RESID 60 (T): HA 4.001 4.519 -0.518 RESID 60 (T): CA 61.257 62.484 -1.227 RESID 60 (T): CB 70.454 69.560 0.894 RESID 61 (G): N 109.109 111.157 -2.048 RESID 61 (G): CA 43.658 46.891 -3.233 RESID 62 (R): N 121.246 118.085 3.161 RESID 62 (R): HA 4.885 4.380 0.505 RESID 62 (R): CA 55.919 57.025 -1.106 RESID 62 (R): CB 30.711 28.788 1.923 RESID 63 (Q): N 127.355 121.766 5.589 RESID 63 (Q): HA 4.599 5.042 -0.443 RESID 63 (Q): CA 55.406 54.542 0.864 RESID 63 (Q): CB 31.825 31.036 0.789 RESID 64 (T): N 120.262 116.558 3.704 RESID 64 (T): HA 4.747 4.676 0.071 RESID 64 (T): CA 62.257 61.669 0.588 RESID 64 (T): CB 69.384 70.029 -0.645 RESID 65 (L): N 103.173 122.382 -19.209 RESID 65 (L): HA 4.624 5.024 -0.400 RESID 65 (L): CA 52.864 54.032 -1.168 RESID 65 (L): CB 41.356 46.153 -4.797 RESID 66 (T): N 113.554 121.470 -7.916 RESID 66 (T): HA 4.582 5.210 -0.628 RESID 66 (T): CA 61.901 61.825 0.076 RESID 66 (T): CB 71.071 71.126 -0.055 RESID 67 (L): N 131.077 124.723 6.354 RESID 67 (L): HA 5.493 5.420 0.073 RESID 67 (L): CA 54.817 53.720 1.097 RESID 67 (L): CB 42.984 43.097 -0.113 RESID 68 (H): N 123.965 119.171 4.794 RESID 68 (H): HA 5.185 5.555 -0.370 RESID 68 (H): CA 53.601 53.660 -0.059 RESID 68 (H): CB 30.628 33.295 -2.667 RESID 69 (Y): N 122.897 124.006 -1.109 RESID 69 (Y): HA 4.516 4.795 -0.279 RESID 69 (Y): CA 58.797 57.445 1.352 RESID 69 (Y): CB 41.373 41.557 -0.184 RESID 70 (Q): N 125.281 126.513 -1.232 RESID 70 (Q): HA 3.530 3.764 -0.234 RESID 70 (Q): CA 56.551 58.036 -1.485 RESID 70 (Q): CB 26.259 27.260 -1.001 RESID 71 (G): N 103.587 108.125 -4.538 RESID 71 (G): CA 45.478 45.443 0.035 RESID 72 (H): N 121.081 119.287 1.794 RESID 72 (H): HA 4.593 4.831 -0.238 RESID 72 (H): CA 55.428 54.566 0.862 RESID 72 (H): CB 32.707 33.587 -0.880 RESID 73 (E): N 118.675 125.535 -6.860 RESID 73 (E): HA 5.666 5.136 0.530 RESID 73 (E): CA 54.636 54.370 0.266 RESID 73 (E): CB 33.790 33.165 0.625 RESID 74 (V): N 118.850 122.970 -4.120 RESID 74 (V): HA 4.463 4.747 -0.284 RESID 74 (V): CA 61.108 60.408 0.700 RESID 74 (V): CB 34.148 35.408 -1.260 RESID 75 (S): N 122.027 121.103 0.924 RESID 75 (S): HA 5.780 5.979 -0.199 RESID 75 (S): CA 57.732 56.219 1.513 RESID 75 (S): CB 66.037 66.032 0.005 RESID 76 (F): N 118.193 120.265 -2.072 RESID 76 (F): HA 4.863 5.101 -0.238 RESID 76 (F): CA 56.673 56.967 -0.294 RESID 76 (F): CB 40.279 44.243 -3.964 RESID 77 (D): N 120.491 118.408 2.083 RESID 77 (D): HA 5.806 5.662 0.144 RESID 77 (D): CA 53.073 52.349 0.724 RESID 77 (D): CB 42.741 44.455 -1.714 RESID 78 (V): N 110.657 120.573 -9.916 RESID 78 (V): HA 5.047 5.176 -0.129 RESID 78 (V): CA 59.053 59.559 -0.506 RESID 78 (V): CB 35.283 34.912 0.371 RESID 79 (L): N 122.939 129.097 -6.158 RESID 79 (L): HA 4.949 4.936 0.013 RESID 79 (L): CA 54.177 54.481 -0.304 RESID 79 (L): CB 45.105 45.848 -0.743 RESID 80 (V): N 126.472 127.858 -1.386 RESID 80 (V): HA 4.715 4.402 0.313 RESID 80 (V): CA 61.147 60.250 0.897 RESID 80 (V): CB 32.895 33.371 -0.476 RESID 81 (S): N 126.279 124.812 1.467 RESID 81 (S): CA 56.939 56.032 0.907 RESID 81 (S): CB 63.402 64.276 -0.874 RESID 82 (P): HA 4.505 4.479 0.026 RESID 82 (P): CA 62.559 64.495 -1.936 RESID 82 (P): CB 32.346 32.144 0.202 RESID 83 (K): N 120.496 115.987 4.509 RESID 83 (K): HA 4.201 4.543 -0.342 RESID 83 (K): CA 56.594 55.369 1.225 RESID 83 (K): CB 33.495 33.662 -0.167 RESID 84 (A): N 126.301 120.537 5.764 RESID 84 (A): HA 4.242 3.921 0.321 RESID 84 (A): CA 52.163 53.061 -0.898 RESID 84 (A): CB 19.155 16.999 2.156 RESID 85 (A): N 121.954 119.489 2.465 RESID 85 (A): HA 4.234 4.701 -0.467 RESID 85 (A): CA 52.147 50.773 1.374 RESID 85 (A): CB 19.355 20.819 -1.464 RESID 86 (L): N 124.450 120.638 3.812 RESID 87 (N): HA 4.871 5.463 -0.592 RESID 87 (N): CA 53.032 52.259 0.773 RESID 87 (N): CB 41.153 40.319 0.834 RESID 88 (D): N 123.652 122.315 1.337 RESID 88 (D): HA 4.509 4.938 -0.429 RESID 88 (D): CA 54.734 53.392 1.342 RESID 88 (D): CB 41.045 43.154 -2.109 N HA C CA CB H RESID 2 (P): 9999.999 -0.170 9999.999 0.117 -0.293 9999.999 RESID 3 (K): 9999.999 -0.707 9999.999 0.791 -2.567 9999.999 RESID 4 (T): 9999.999 -0.485 9999.999 0.835 -0.448 9999.999 RESID 5 (I): 9999.999 -0.841 9999.999 3.846 -1.472 9999.999 RESID 6 (L): 9999.999 -0.142 9999.999 -0.387 -2.323 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.395 9999.999 9999.999 RESID 8 (I): 9999.999 0.463 9999.999 0.092 0.358 9999.999 RESID 9 (E): 9999.999 -0.171 9999.999 0.078 1.014 9999.999 RESID 10 (V): 9999.999 -0.369 9999.999 2.290 -0.557 9999.999 RESID 11 (S): 9999.999 -0.218 9999.999 0.923 0.059 9999.999 RESID 12 (Q): 9999.999 -0.224 9999.999 -0.104 2.533 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.011 9999.999 RESID 14 (P): 9999.999 -0.353 9999.999 -1.731 0.839 9999.999 RESID 15 (K): 9999.999 -0.560 9999.999 1.146 -1.279 9999.999 RESID 16 (K): 9999.999 1.101 9999.999 -0.876 5.034 9999.999 RESID 17 (D): 9999.999 -0.132 9999.999 0.806 -2.162 9999.999 RESID 18 (Y): 9999.999 -0.639 9999.999 2.413 1.922 9999.999 RESID 19 (L): 9999.999 0.721 9999.999 -1.989 0.509 9999.999 RESID 20 (V): 9999.999 0.033 9999.999 -1.688 0.636 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.954 9999.999 9999.999 RESID 22 (D): 9999.999 -0.237 9999.999 2.690 1.137 9999.999 RESID 23 (S): 9999.999 0.386 9999.999 -2.970 2.134 9999.999 RESID 24 (L): 9999.999 0.594 9999.999 0.157 -0.381 9999.999 RESID 25 (D): 9999.999 -0.276 9999.999 0.373 -3.650 9999.999 RESID 26 (L): 9999.999 0.126 9999.999 -1.593 -0.741 9999.999 RESID 27 (S): 9999.999 -0.895 9999.999 9999.999 -1.625 9999.999 RESID 28 (E): 9999.999 -0.090 9999.999 -0.844 -0.011 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.878 9999.999 9999.999 RESID 30 (R): 9999.999 0.340 9999.999 0.218 0.867 9999.999 RESID 31 (F): 9999.999 -0.315 9999.999 0.484 -0.704 9999.999 RESID 32 (A): 9999.999 -0.405 9999.999 -0.289 0.875 9999.999 RESID 33 (V): 9999.999 -0.696 9999.999 1.231 -1.213 9999.999 RESID 34 (A): 9999.999 -0.551 9999.999 0.805 -0.452 9999.999 RESID 35 (Y): 9999.999 0.564 9999.999 -0.237 1.517 9999.999 RESID 36 (S): 9999.999 -0.218 9999.999 0.373 -0.368 9999.999 RESID 37 (N): 9999.999 -0.062 9999.999 -0.119 -1.245 9999.999 RESID 38 (D): 9999.999 0.284 9999.999 0.373 -0.097 9999.999 RESID 39 (T): 9999.999 -0.383 9999.999 0.001 1.781 9999.999 RESID 40 (M): 9999.999 -0.032 9999.999 -0.330 -1.127 9999.999 RESID 41 (E): 9999.999 -0.554 9999.999 -0.120 1.208 9999.999 RESID 42 (E): 9999.999 -0.372 9999.999 0.903 -0.946 9999.999 RESID 43 (H): 9999.999 -0.329 9999.999 -0.353 -0.555 9999.999 RESID 44 (S): 9999.999 0.422 9999.999 -0.037 -1.269 9999.999 RESID 45 (F): 9999.999 0.405 9999.999 0.245 1.487 9999.999 RESID 46 (T): 9999.999 0.117 9999.999 -1.910 -2.692 9999.999 RESID 47 (D): 9999.999 -0.039 9999.999 0.558 -0.056 9999.999 RESID 48 (E): 9999.999 0.085 9999.999 0.194 1.673 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -1.373 9999.999 9999.999 RESID 50 (V): 9999.999 0.041 9999.999 1.857 -0.784 9999.999 RESID 51 (E): 9999.999 -0.139 9999.999 -0.240 1.314 9999.999 RESID 52 (I): 9999.999 0.376 9999.999 -1.644 -1.608 9999.999 RESID 53 (S): 9999.999 -0.074 9999.999 0.273 0.112 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.108 9999.999 9999.999 RESID 55 (Y): 9999.999 0.033 9999.999 -0.435 -0.261 9999.999 RESID 56 (D): 9999.999 -0.021 9999.999 -1.798 0.832 9999.999 RESID 57 (A): 9999.999 -0.169 9999.999 -1.658 0.514 9999.999 RESID 58 (Q): 9999.999 -0.412 9999.999 -3.016 -2.687 9999.999 RESID 59 (K): 9999.999 0.140 9999.999 -1.920 0.976 9999.999 RESID 60 (T): 9999.999 -0.518 9999.999 -1.227 0.894 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -3.233 9999.999 9999.999 RESID 62 (R): 9999.999 0.505 9999.999 -1.106 1.923 9999.999 RESID 63 (Q): 9999.999 -0.443 9999.999 0.864 0.789 9999.999 RESID 64 (T): 9999.999 0.071 9999.999 0.588 -0.645 9999.999 RESID 65 (L): 9999.999 -0.400 9999.999 -1.168 -4.797 9999.999 RESID 66 (T): 9999.999 -0.628 9999.999 0.076 -0.055 9999.999 RESID 67 (L): 9999.999 0.073 9999.999 1.097 -0.113 9999.999 RESID 68 (H): 9999.999 -0.370 9999.999 -0.059 -2.667 9999.999 RESID 69 (Y): 9999.999 -0.279 9999.999 1.352 -0.184 9999.999 RESID 70 (Q): 9999.999 -0.234 9999.999 -1.485 -1.001 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.035 9999.999 9999.999 RESID 72 (H): 9999.999 -0.238 9999.999 0.862 -0.880 9999.999 RESID 73 (E): 9999.999 0.530 9999.999 0.266 0.625 9999.999 RESID 74 (V): 9999.999 -0.284 9999.999 0.700 -1.260 9999.999 RESID 75 (S): 9999.999 -0.199 9999.999 1.513 0.005 9999.999 RESID 76 (F): 9999.999 -0.238 9999.999 -0.294 -3.964 9999.999 RESID 77 (D): 9999.999 0.144 9999.999 0.724 -1.714 9999.999 RESID 78 (V): 9999.999 -0.129 9999.999 -0.506 0.371 9999.999 RESID 79 (L): 9999.999 0.013 9999.999 -0.304 -0.743 9999.999 RESID 80 (V): 9999.999 0.313 9999.999 0.897 -0.476 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 0.907 -0.874 9999.999 RESID 82 (P): 9999.999 0.026 9999.999 -1.936 0.202 9999.999 RESID 83 (K): 9999.999 -0.342 9999.999 1.225 -0.167 9999.999 RESID 84 (A): 9999.999 0.321 9999.999 -0.898 2.156 9999.999 RESID 85 (A): 9999.999 -0.467 9999.999 1.374 -1.464 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.592 9999.999 0.773 0.834 9999.999 RESID 88 (D): 9999.999 -0.429 9999.999 1.342 -2.109 9999.999 RMS(OBS, PRED) for N (n=83): 4.64751 ppm Std.dev. of prediction error for HA: 0.43147 ppm Average of prediction error for HA: 0.142611 (> 3*0.43147/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.454676 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.28645 ppm RMS(OBS, PRED) for CB (n=79): 1.58986 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 3: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.560 -0.134 RESID 2 (P): CA 63.053 62.631 0.422 RESID 2 (P): CB 32.185 32.544 -0.359 RESID 3 (K): N 122.412 121.688 0.724 RESID 3 (K): HA 4.208 4.768 -0.560 RESID 3 (K): CA 56.095 55.221 0.874 RESID 3 (K): CB 33.225 33.724 -0.499 RESID 4 (T): N 117.267 116.346 0.921 RESID 4 (T): HA 4.712 5.339 -0.627 RESID 4 (T): CA 60.400 59.587 0.813 RESID 4 (T): CB 71.286 71.620 -0.334 RESID 5 (I): N 124.469 117.714 6.755 RESID 5 (I): HA 3.759 4.180 -0.421 RESID 5 (I): CA 62.707 59.951 2.756 RESID 5 (I): CB 39.064 39.403 -0.339 RESID 6 (L): N 127.416 123.843 3.573 RESID 6 (L): HA 4.356 4.480 -0.124 RESID 6 (L): CA 55.221 56.095 -0.874 RESID 6 (L): CB 42.775 45.319 -2.544 RESID 7 (G): N 105.743 106.089 -0.346 RESID 7 (G): CA 44.877 44.936 -0.059 RESID 8 (I): N 113.109 121.350 -8.241 RESID 8 (I): HA 5.444 5.000 0.444 RESID 8 (I): CA 59.305 60.004 -0.699 RESID 8 (I): CB 42.148 40.534 1.614 RESID 9 (E): N 119.502 127.926 -8.424 RESID 9 (E): HA 4.767 5.213 -0.446 RESID 9 (E): CA 54.474 54.577 -0.103 RESID 9 (E): CB 33.785 32.851 0.934 RESID 10 (V): N 125.392 126.932 -1.540 RESID 10 (V): HA 3.969 4.282 -0.313 RESID 10 (V): CA 65.188 62.923 2.265 RESID 10 (V): CB 31.372 32.032 -0.660 RESID 11 (S): N 125.798 125.595 0.203 RESID 11 (S): HA 4.592 4.768 -0.176 RESID 11 (S): CA 58.350 57.908 0.442 RESID 11 (S): CB 64.580 65.175 -0.595 RESID 12 (Q): N 123.552 119.373 4.179 RESID 12 (Q): HA 4.359 4.509 -0.150 RESID 12 (Q): CA 55.787 55.933 -0.146 RESID 12 (Q): CB 31.617 29.254 2.363 RESID 13 (E): N 126.494 123.375 3.119 RESID 13 (E): CB 28.890 30.352 -1.462 RESID 14 (P): HA 4.109 3.727 0.382 RESID 14 (P): CA 60.956 62.084 -1.128 RESID 14 (P): CB 32.958 31.515 1.443 RESID 15 (K): N 120.326 121.820 -1.494 RESID 15 (K): HA 3.874 4.338 -0.464 RESID 15 (K): CA 58.765 57.542 1.223 RESID 15 (K): CB 32.411 33.683 -1.272 RESID 16 (K): N 124.935 119.793 5.142 RESID 16 (K): HA 4.849 3.780 1.069 RESID 16 (K): CA 56.392 57.194 -0.802 RESID 16 (K): CB 34.892 30.337 4.555 RESID 17 (D): N 119.940 118.997 0.943 RESID 17 (D): HA 5.212 5.484 -0.272 RESID 17 (D): CA 53.570 52.741 0.829 RESID 17 (D): CB 42.435 44.638 -2.203 RESID 18 (Y): N 121.043 120.192 0.851 RESID 18 (Y): HA 4.618 5.343 -0.725 RESID 18 (Y): CA 58.053 55.434 2.619 RESID 18 (Y): CB 43.339 41.649 1.690 RESID 19 (L): N 124.290 122.945 1.345 RESID 19 (L): HA 5.247 4.550 0.697 RESID 19 (L): CA 52.699 54.388 -1.689 RESID 19 (L): CB 44.091 43.887 0.204 RESID 20 (V): N 119.067 126.665 -7.598 RESID 20 (V): HA 3.641 3.699 -0.058 RESID 20 (V): CA 63.874 65.475 -1.601 RESID 20 (V): CB 32.187 31.419 0.768 RESID 21 (G): N 115.330 115.095 0.235 RESID 21 (G): CA 44.467 45.036 -0.569 RESID 22 (D): N 124.099 118.525 5.574 RESID 22 (D): HA 4.609 4.895 -0.286 RESID 22 (D): CA 55.337 54.816 0.521 RESID 22 (D): CB 41.916 42.320 -0.404 RESID 23 (S): N 116.410 109.173 7.237 RESID 23 (S): HA 4.592 4.438 0.154 RESID 23 (S): CA 57.629 57.331 0.298 RESID 23 (S): CB 63.960 65.207 -1.247 RESID 24 (L): N 121.276 124.445 -3.169 RESID 24 (L): HA 4.255 3.478 0.777 RESID 24 (L): CA 55.291 55.815 -0.524 RESID 24 (L): CB 42.211 42.413 -0.202 RESID 25 (D): N 119.231 125.282 -6.051 RESID 25 (D): HA 4.577 5.142 -0.565 RESID 25 (D): CA 53.549 52.735 0.814 RESID 25 (D): CB 38.818 45.457 -6.639 RESID 26 (L): N 121.168 123.307 -2.139 RESID 26 (L): HA 4.350 4.635 -0.285 RESID 26 (L): CA 53.656 54.854 -1.198 RESID 26 (L): CB 41.115 43.785 -2.670 RESID 27 (S): N 116.003 118.893 -2.890 RESID 27 (S): HA 3.929 4.788 -0.859 RESID 27 (S): CB 62.930 64.780 -1.850 RESID 28 (E): N 120.215 119.456 0.759 RESID 28 (E): HA 4.278 4.305 -0.027 RESID 28 (E): CA 55.780 56.978 -1.198 RESID 28 (E): CB 30.549 30.102 0.447 RESID 29 (G): N 105.496 107.984 -2.488 RESID 29 (G): CA 44.378 46.352 -1.974 RESID 30 (R): N 126.357 120.374 5.983 RESID 30 (R): HA 5.314 5.240 0.074 RESID 30 (R): CA 54.363 53.845 0.518 RESID 30 (R): CB 34.338 33.908 0.430 RESID 31 (F): N 119.500 117.248 2.252 RESID 31 (F): HA 5.475 5.792 -0.317 RESID 31 (F): CA 55.395 54.914 0.481 RESID 31 (F): CB 41.670 42.462 -0.792 RESID 32 (A): N 123.554 122.732 0.822 RESID 32 (A): HA 5.001 5.275 -0.274 RESID 32 (A): CA 50.076 50.055 0.021 RESID 32 (A): CB 21.889 21.114 0.775 RESID 33 (V): N 123.669 122.869 0.800 RESID 33 (V): HA 4.282 4.976 -0.694 RESID 33 (V): CA 61.007 59.689 1.318 RESID 33 (V): CB 33.214 34.335 -1.121 RESID 34 (A): N 129.295 130.309 -1.014 RESID 34 (A): HA 4.900 5.356 -0.456 RESID 34 (A): CA 50.789 49.890 0.899 RESID 34 (A): CB 20.298 20.365 -0.067 RESID 35 (Y): N 120.004 123.143 -3.139 RESID 35 (Y): HA 5.424 4.713 0.711 RESID 35 (Y): CA 57.622 58.483 -0.861 RESID 35 (Y): CB 42.266 39.180 3.086 RESID 36 (S): N 115.138 118.043 -2.905 RESID 36 (S): HA 4.191 4.328 -0.137 RESID 36 (S): CA 60.453 61.053 -0.600 RESID 36 (S): CB 62.995 62.940 0.055 RESID 37 (N): N 121.102 118.308 2.794 RESID 37 (N): HA 4.873 4.880 -0.007 RESID 37 (N): CA 51.967 52.878 -0.911 RESID 37 (N): CB 37.153 38.637 -1.484 RESID 38 (D): N 113.921 116.263 -2.342 RESID 38 (D): HA 4.494 4.216 0.278 RESID 38 (D): CA 55.746 55.348 0.398 RESID 38 (D): CB 38.813 38.900 -0.087 RESID 39 (T): N 105.317 111.402 -6.085 RESID 39 (T): HA 4.707 5.148 -0.441 RESID 39 (T): CA 60.356 60.320 0.036 RESID 39 (T): CB 73.277 72.497 0.780 RESID 40 (M): N 119.201 123.089 -3.888 RESID 40 (M): HA 5.750 5.457 0.293 RESID 40 (M): CA 53.909 54.530 -0.621 RESID 40 (M): CB 35.892 36.498 -0.606 RESID 41 (E): N 121.387 123.837 -2.450 RESID 41 (E): HA 4.639 5.174 -0.535 RESID 41 (E): CA 54.744 54.845 -0.101 RESID 41 (E): CB 34.662 33.320 1.342 RESID 42 (E): N 125.928 124.158 1.770 RESID 42 (E): HA 4.823 4.968 -0.145 RESID 42 (E): CA 55.646 54.521 1.125 RESID 42 (E): CB 31.892 32.835 -0.943 RESID 43 (H): N 121.991 119.230 2.761 RESID 43 (H): HA 4.402 4.825 -0.423 RESID 43 (H): CA 54.297 54.753 -0.456 RESID 43 (H): CB 33.370 33.758 -0.388 RESID 44 (S): N 115.014 118.228 -3.214 RESID 44 (S): HA 5.092 4.886 0.206 RESID 44 (S): CA 57.312 57.207 0.105 RESID 44 (S): CB 63.984 65.148 -1.164 RESID 45 (F): N 124.570 125.051 -0.481 RESID 45 (F): HA 4.426 4.246 0.180 RESID 45 (F): CA 58.951 58.566 0.385 RESID 45 (F): CB 38.791 38.325 0.466 RESID 46 (T): N 103.526 110.948 -7.422 RESID 46 (T): HA 4.385 4.228 0.157 RESID 46 (T): CA 60.783 62.279 -1.496 RESID 46 (T): CB 68.682 69.906 -1.224 RESID 47 (D): N 123.380 121.340 2.040 RESID 47 (D): HA 4.562 4.945 -0.383 RESID 47 (D): CA 54.888 52.676 2.212 RESID 47 (D): CB 41.133 43.339 -2.206 RESID 48 (E): N 121.226 124.810 -3.584 RESID 48 (E): HA 4.133 4.601 -0.468 RESID 48 (E): CA 57.931 56.342 1.589 RESID 48 (E): CB 29.656 29.864 -0.208 RESID 49 (G): N 112.660 109.152 3.508 RESID 49 (G): CA 44.945 46.303 -1.358 RESID 50 (V): N 121.672 115.694 5.978 RESID 50 (V): HA 4.582 4.518 0.064 RESID 50 (V): CA 62.821 59.884 2.937 RESID 50 (V): CB 32.034 34.079 -2.045 RESID 51 (E): N 127.946 124.714 3.232 RESID 51 (E): HA 4.819 5.070 -0.251 RESID 51 (E): CA 54.887 54.888 -0.001 RESID 51 (E): CB 33.371 32.190 1.181 RESID 52 (I): N 126.322 126.113 0.209 RESID 52 (I): HA 5.297 5.178 0.119 RESID 52 (I): CA 58.578 60.081 -1.503 RESID 52 (I): CB 38.247 39.912 -1.665 RESID 53 (S): N 123.595 121.388 2.207 RESID 53 (S): HA 4.991 5.241 -0.250 RESID 53 (S): CA 56.927 56.465 0.462 RESID 53 (S): CB 66.893 66.664 0.229 RESID 54 (G): N 105.464 114.299 -8.835 RESID 54 (G): CA 45.100 45.269 -0.169 RESID 55 (Y): N 120.601 119.985 0.616 RESID 55 (Y): HA 4.634 4.580 0.054 RESID 55 (Y): CA 57.249 58.031 -0.782 RESID 55 (Y): CB 39.300 39.900 -0.600 RESID 56 (D): N 130.756 122.696 8.060 RESID 56 (D): HA 4.335 4.665 -0.330 RESID 56 (D): CA 51.930 52.728 -0.798 RESID 56 (D): CB 42.104 41.037 1.067 RESID 57 (A): N 127.595 128.259 -0.664 RESID 57 (A): HA 3.607 4.045 -0.438 RESID 57 (A): CA 53.247 54.623 -1.376 RESID 57 (A): CB 18.894 18.542 0.352 RESID 58 (Q): N 110.353 117.028 -6.675 RESID 58 (Q): HA 4.218 4.382 -0.164 RESID 58 (Q): CA 54.232 55.565 -1.333 RESID 58 (Q): CB 28.541 29.595 -1.054 RESID 59 (K): N 123.829 118.563 5.266 RESID 59 (K): HA 4.368 4.672 -0.304 RESID 59 (K): CA 54.732 56.312 -1.580 RESID 59 (K): CB 33.957 35.193 -1.236 RESID 60 (T): N 112.254 117.018 -4.764 RESID 60 (T): HA 4.001 4.216 -0.215 RESID 60 (T): CA 61.257 63.931 -2.674 RESID 60 (T): CB 70.454 69.181 1.273 RESID 61 (G): N 109.109 110.660 -1.551 RESID 61 (G): CA 43.658 46.962 -3.304 RESID 62 (R): N 121.246 118.144 3.102 RESID 62 (R): HA 4.885 4.347 0.538 RESID 62 (R): CA 55.919 57.018 -1.099 RESID 62 (R): CB 30.711 28.780 1.931 RESID 63 (Q): N 127.355 121.755 5.600 RESID 63 (Q): HA 4.599 5.003 -0.404 RESID 63 (Q): CA 55.406 54.644 0.762 RESID 63 (Q): CB 31.825 31.001 0.824 RESID 64 (T): N 120.262 116.418 3.844 RESID 64 (T): HA 4.747 4.711 0.036 RESID 64 (T): CA 62.257 61.311 0.946 RESID 64 (T): CB 69.384 70.182 -0.798 RESID 65 (L): N 103.173 122.584 -19.411 RESID 65 (L): HA 4.624 5.036 -0.412 RESID 65 (L): CA 52.864 53.929 -1.065 RESID 65 (L): CB 41.356 46.169 -4.813 RESID 66 (T): N 113.554 120.814 -7.260 RESID 66 (T): HA 4.582 4.984 -0.402 RESID 66 (T): CA 61.901 61.877 0.024 RESID 66 (T): CB 71.071 71.126 -0.055 RESID 67 (L): N 131.077 124.773 6.304 RESID 67 (L): HA 5.493 5.210 0.283 RESID 67 (L): CA 54.817 53.414 1.403 RESID 67 (L): CB 42.984 42.903 0.081 RESID 68 (H): N 123.965 120.575 3.390 RESID 68 (H): HA 5.185 5.127 0.058 RESID 68 (H): CA 53.601 53.962 -0.361 RESID 68 (H): CB 30.628 31.663 -1.035 RESID 69 (Y): N 122.897 125.907 -3.010 RESID 69 (Y): HA 4.516 5.080 -0.564 RESID 69 (Y): CA 58.797 56.418 2.379 RESID 69 (Y): CB 41.373 41.540 -0.167 RESID 70 (Q): N 125.281 124.979 0.302 RESID 70 (Q): HA 3.530 3.719 -0.189 RESID 70 (Q): CA 56.551 57.773 -1.222 RESID 70 (Q): CB 26.259 28.124 -1.865 RESID 71 (G): N 103.587 112.466 -8.879 RESID 71 (G): CA 45.478 45.396 0.082 RESID 72 (H): N 121.081 117.993 3.088 RESID 72 (H): HA 4.593 4.862 -0.269 RESID 72 (H): CA 55.428 55.775 -0.347 RESID 72 (H): CB 32.707 31.862 0.845 RESID 73 (E): N 118.675 118.080 0.595 RESID 73 (E): HA 5.666 5.131 0.535 RESID 73 (E): CA 54.636 54.287 0.349 RESID 73 (E): CB 33.790 33.999 -0.209 RESID 74 (V): N 118.850 120.498 -1.648 RESID 74 (V): HA 4.463 4.571 -0.108 RESID 74 (V): CA 61.108 59.906 1.202 RESID 74 (V): CB 34.148 35.940 -1.792 RESID 75 (S): N 122.027 118.966 3.061 RESID 75 (S): HA 5.780 5.641 0.139 RESID 75 (S): CA 57.732 56.181 1.551 RESID 75 (S): CB 66.037 65.125 0.912 RESID 76 (F): N 118.193 121.336 -3.143 RESID 76 (F): HA 4.863 5.160 -0.297 RESID 76 (F): CA 56.673 56.541 0.132 RESID 76 (F): CB 40.279 44.546 -4.267 RESID 77 (D): N 120.491 118.907 1.584 RESID 77 (D): HA 5.806 5.601 0.205 RESID 77 (D): CA 53.073 52.246 0.827 RESID 77 (D): CB 42.741 44.435 -1.694 RESID 78 (V): N 110.657 120.535 -9.878 RESID 78 (V): HA 5.047 5.145 -0.098 RESID 78 (V): CA 59.053 59.654 -0.601 RESID 78 (V): CB 35.283 34.793 0.490 RESID 79 (L): N 122.939 128.577 -5.638 RESID 79 (L): HA 4.949 4.878 0.071 RESID 79 (L): CA 54.177 54.617 -0.440 RESID 79 (L): CB 45.105 45.865 -0.760 RESID 80 (V): N 126.472 126.462 0.010 RESID 80 (V): HA 4.715 4.367 0.348 RESID 80 (V): CA 61.147 59.969 1.178 RESID 80 (V): CB 32.895 33.353 -0.458 RESID 81 (S): N 126.279 119.780 6.499 RESID 81 (S): CA 56.939 55.167 1.772 RESID 81 (S): CB 63.402 64.395 -0.993 RESID 82 (P): HA 4.505 4.412 0.093 RESID 82 (P): CA 62.559 64.607 -2.048 RESID 82 (P): CB 32.346 32.167 0.179 RESID 83 (K): N 120.496 115.431 5.065 RESID 83 (K): HA 4.201 4.717 -0.516 RESID 83 (K): CA 56.594 55.717 0.877 RESID 83 (K): CB 33.495 36.109 -2.614 RESID 84 (A): N 126.301 125.013 1.288 RESID 84 (A): HA 4.242 4.744 -0.502 RESID 84 (A): CA 52.163 51.208 0.955 RESID 84 (A): CB 19.155 23.032 -3.877 RESID 85 (A): N 121.954 122.138 -0.184 RESID 85 (A): HA 4.234 4.459 -0.225 RESID 85 (A): CA 52.147 52.004 0.143 RESID 85 (A): CB 19.355 19.227 0.128 RESID 86 (L): N 124.450 124.679 -0.229 RESID 87 (N): HA 4.871 5.105 -0.234 RESID 87 (N): CA 53.032 52.224 0.808 RESID 87 (N): CB 41.153 40.321 0.832 RESID 88 (D): N 123.652 122.735 0.917 RESID 88 (D): HA 4.509 4.874 -0.365 RESID 88 (D): CA 54.734 54.034 0.700 RESID 88 (D): CB 41.045 42.152 -1.107 N HA C CA CB H RESID 2 (P): 9999.999 -0.134 9999.999 0.422 -0.359 9999.999 RESID 3 (K): 9999.999 -0.560 9999.999 0.874 -0.499 9999.999 RESID 4 (T): 9999.999 -0.627 9999.999 0.813 -0.334 9999.999 RESID 5 (I): 9999.999 -0.421 9999.999 2.756 -0.339 9999.999 RESID 6 (L): 9999.999 -0.124 9999.999 -0.874 -2.544 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 -0.059 9999.999 9999.999 RESID 8 (I): 9999.999 0.444 9999.999 -0.699 1.614 9999.999 RESID 9 (E): 9999.999 -0.446 9999.999 -0.103 0.934 9999.999 RESID 10 (V): 9999.999 -0.313 9999.999 2.265 -0.660 9999.999 RESID 11 (S): 9999.999 -0.176 9999.999 0.442 -0.595 9999.999 RESID 12 (Q): 9999.999 -0.150 9999.999 -0.146 2.363 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.462 9999.999 RESID 14 (P): 9999.999 0.382 9999.999 -1.128 1.443 9999.999 RESID 15 (K): 9999.999 -0.464 9999.999 1.223 -1.272 9999.999 RESID 16 (K): 9999.999 1.069 9999.999 -0.802 4.555 9999.999 RESID 17 (D): 9999.999 -0.272 9999.999 0.829 -2.203 9999.999 RESID 18 (Y): 9999.999 -0.725 9999.999 2.619 1.690 9999.999 RESID 19 (L): 9999.999 0.697 9999.999 -1.689 0.204 9999.999 RESID 20 (V): 9999.999 -0.058 9999.999 -1.601 0.768 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.569 9999.999 9999.999 RESID 22 (D): 9999.999 -0.286 9999.999 0.521 -0.404 9999.999 RESID 23 (S): 9999.999 0.154 9999.999 0.298 -1.247 9999.999 RESID 24 (L): 9999.999 0.777 9999.999 -0.524 -0.202 9999.999 RESID 25 (D): 9999.999 -0.565 9999.999 0.814 -6.639 9999.999 RESID 26 (L): 9999.999 -0.285 9999.999 -1.198 -2.670 9999.999 RESID 27 (S): 9999.999 -0.859 9999.999 9999.999 -1.850 9999.999 RESID 28 (E): 9999.999 -0.027 9999.999 -1.198 0.447 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.974 9999.999 9999.999 RESID 30 (R): 9999.999 0.074 9999.999 0.518 0.430 9999.999 RESID 31 (F): 9999.999 -0.317 9999.999 0.481 -0.792 9999.999 RESID 32 (A): 9999.999 -0.274 9999.999 0.021 0.775 9999.999 RESID 33 (V): 9999.999 -0.694 9999.999 1.318 -1.121 9999.999 RESID 34 (A): 9999.999 -0.456 9999.999 0.899 -0.067 9999.999 RESID 35 (Y): 9999.999 0.711 9999.999 -0.861 3.086 9999.999 RESID 36 (S): 9999.999 -0.137 9999.999 -0.600 0.055 9999.999 RESID 37 (N): 9999.999 -0.007 9999.999 -0.911 -1.484 9999.999 RESID 38 (D): 9999.999 0.278 9999.999 0.398 -0.087 9999.999 RESID 39 (T): 9999.999 -0.441 9999.999 0.036 0.780 9999.999 RESID 40 (M): 9999.999 0.293 9999.999 -0.621 -0.606 9999.999 RESID 41 (E): 9999.999 -0.535 9999.999 -0.101 1.342 9999.999 RESID 42 (E): 9999.999 -0.145 9999.999 1.125 -0.943 9999.999 RESID 43 (H): 9999.999 -0.423 9999.999 -0.456 -0.388 9999.999 RESID 44 (S): 9999.999 0.206 9999.999 0.105 -1.164 9999.999 RESID 45 (F): 9999.999 0.180 9999.999 0.385 0.466 9999.999 RESID 46 (T): 9999.999 0.157 9999.999 -1.496 -1.224 9999.999 RESID 47 (D): 9999.999 -0.383 9999.999 2.212 -2.206 9999.999 RESID 48 (E): 9999.999 -0.468 9999.999 1.589 -0.208 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -1.358 9999.999 9999.999 RESID 50 (V): 9999.999 0.064 9999.999 2.937 -2.045 9999.999 RESID 51 (E): 9999.999 -0.251 9999.999 -0.001 1.181 9999.999 RESID 52 (I): 9999.999 0.119 9999.999 -1.503 -1.665 9999.999 RESID 53 (S): 9999.999 -0.250 9999.999 0.462 0.229 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.169 9999.999 9999.999 RESID 55 (Y): 9999.999 0.054 9999.999 -0.782 -0.600 9999.999 RESID 56 (D): 9999.999 -0.330 9999.999 -0.798 1.067 9999.999 RESID 57 (A): 9999.999 -0.438 9999.999 -1.376 0.352 9999.999 RESID 58 (Q): 9999.999 -0.164 9999.999 -1.333 -1.054 9999.999 RESID 59 (K): 9999.999 -0.304 9999.999 -1.580 -1.236 9999.999 RESID 60 (T): 9999.999 -0.215 9999.999 -2.674 1.273 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -3.304 9999.999 9999.999 RESID 62 (R): 9999.999 0.538 9999.999 -1.099 1.931 9999.999 RESID 63 (Q): 9999.999 -0.404 9999.999 0.762 0.824 9999.999 RESID 64 (T): 9999.999 0.036 9999.999 0.946 -0.798 9999.999 RESID 65 (L): 9999.999 -0.412 9999.999 -1.065 -4.813 9999.999 RESID 66 (T): 9999.999 -0.402 9999.999 0.024 -0.055 9999.999 RESID 67 (L): 9999.999 0.283 9999.999 1.403 0.081 9999.999 RESID 68 (H): 9999.999 0.058 9999.999 -0.361 -1.035 9999.999 RESID 69 (Y): 9999.999 -0.564 9999.999 2.379 -0.167 9999.999 RESID 70 (Q): 9999.999 -0.189 9999.999 -1.222 -1.865 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.082 9999.999 9999.999 RESID 72 (H): 9999.999 -0.269 9999.999 -0.347 0.845 9999.999 RESID 73 (E): 9999.999 0.535 9999.999 0.349 -0.209 9999.999 RESID 74 (V): 9999.999 -0.108 9999.999 1.202 -1.792 9999.999 RESID 75 (S): 9999.999 0.139 9999.999 1.551 0.912 9999.999 RESID 76 (F): 9999.999 -0.297 9999.999 0.132 -4.267 9999.999 RESID 77 (D): 9999.999 0.205 9999.999 0.827 -1.694 9999.999 RESID 78 (V): 9999.999 -0.098 9999.999 -0.601 0.490 9999.999 RESID 79 (L): 9999.999 0.071 9999.999 -0.440 -0.760 9999.999 RESID 80 (V): 9999.999 0.348 9999.999 1.178 -0.458 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.772 -0.993 9999.999 RESID 82 (P): 9999.999 0.093 9999.999 -2.048 0.179 9999.999 RESID 83 (K): 9999.999 -0.516 9999.999 0.877 -2.614 9999.999 RESID 84 (A): 9999.999 -0.502 9999.999 0.955 -3.877 9999.999 RESID 85 (A): 9999.999 -0.225 9999.999 0.143 0.128 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.234 9999.999 0.808 0.832 9999.999 RESID 88 (D): 9999.999 -0.365 9999.999 0.700 -1.107 9999.999 RMS(OBS, PRED) for N (n=83): 4.75972 ppm Std.dev. of prediction error for HA: 0.42856 ppm Average of prediction error for HA: 0.147385 (> 3*0.42856/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.453462 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.23135 ppm RMS(OBS, PRED) for CB (n=79): 1.73002 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 4: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.644 -0.218 RESID 2 (P): CA 63.053 62.670 0.383 RESID 2 (P): CB 32.185 32.071 0.114 RESID 3 (K): N 122.412 122.283 0.129 RESID 3 (K): HA 4.208 4.363 -0.155 RESID 3 (K): CA 56.095 55.974 0.121 RESID 3 (K): CB 33.225 33.394 -0.169 RESID 4 (T): N 117.267 115.162 2.105 RESID 4 (T): HA 4.712 4.074 0.638 RESID 4 (T): CA 60.400 59.556 0.844 RESID 4 (T): CB 71.286 70.860 0.426 RESID 5 (I): N 124.469 124.305 0.164 RESID 5 (I): HA 3.759 4.294 -0.535 RESID 5 (I): CA 62.707 60.904 1.803 RESID 5 (I): CB 39.064 39.058 0.006 RESID 6 (L): N 127.416 121.190 6.226 RESID 6 (L): HA 4.356 3.709 0.647 RESID 6 (L): CA 55.221 56.271 -1.050 RESID 6 (L): CB 42.775 39.636 3.139 RESID 7 (G): N 105.743 106.684 -0.941 RESID 7 (G): CA 44.877 44.716 0.161 RESID 8 (I): N 113.109 125.307 -12.198 RESID 8 (I): HA 5.444 5.216 0.228 RESID 8 (I): CA 59.305 59.335 -0.030 RESID 8 (I): CB 42.148 41.114 1.034 RESID 9 (E): N 119.502 128.074 -8.572 RESID 9 (E): HA 4.767 5.071 -0.304 RESID 9 (E): CA 54.474 54.632 -0.158 RESID 9 (E): CB 33.785 32.682 1.103 RESID 10 (V): N 125.392 126.207 -0.815 RESID 10 (V): HA 3.969 4.408 -0.439 RESID 10 (V): CA 65.188 62.796 2.392 RESID 10 (V): CB 31.372 32.085 -0.713 RESID 11 (S): N 125.798 125.277 0.521 RESID 11 (S): HA 4.592 4.862 -0.270 RESID 11 (S): CA 58.350 57.854 0.496 RESID 11 (S): CB 64.580 64.421 0.159 RESID 12 (Q): N 123.552 120.504 3.048 RESID 12 (Q): HA 4.359 4.500 -0.141 RESID 12 (Q): CA 55.787 55.913 -0.126 RESID 12 (Q): CB 31.617 29.174 2.443 RESID 13 (E): N 126.494 123.413 3.081 RESID 13 (E): CB 28.890 30.639 -1.749 RESID 14 (P): HA 4.109 4.105 0.004 RESID 14 (P): CA 60.956 62.304 -1.348 RESID 14 (P): CB 32.958 31.603 1.355 RESID 15 (K): N 120.326 121.790 -1.464 RESID 15 (K): HA 3.874 4.278 -0.404 RESID 15 (K): CA 58.765 57.564 1.201 RESID 15 (K): CB 32.411 33.822 -1.411 RESID 16 (K): N 124.935 119.595 5.340 RESID 16 (K): HA 4.849 3.717 1.132 RESID 16 (K): CA 56.392 57.054 -0.662 RESID 16 (K): CB 34.892 29.958 4.934 RESID 17 (D): N 119.940 118.691 1.249 RESID 17 (D): HA 5.212 4.970 0.242 RESID 17 (D): CA 53.570 52.474 1.096 RESID 17 (D): CB 42.435 44.026 -1.591 RESID 18 (Y): N 121.043 124.102 -3.059 RESID 18 (Y): HA 4.618 5.106 -0.488 RESID 18 (Y): CA 58.053 56.789 1.264 RESID 18 (Y): CB 43.339 42.422 0.917 RESID 19 (L): N 124.290 124.081 0.209 RESID 19 (L): HA 5.247 4.883 0.364 RESID 19 (L): CA 52.699 53.844 -1.145 RESID 19 (L): CB 44.091 44.459 -0.368 RESID 20 (V): N 119.067 126.946 -7.879 RESID 20 (V): HA 3.641 3.549 0.092 RESID 20 (V): CA 63.874 65.423 -1.549 RESID 20 (V): CB 32.187 31.588 0.599 RESID 21 (G): N 115.330 115.522 -0.192 RESID 21 (G): CA 44.467 45.387 -0.920 RESID 22 (D): N 124.099 121.143 2.956 RESID 22 (D): HA 4.609 4.915 -0.306 RESID 22 (D): CA 55.337 55.513 -0.176 RESID 22 (D): CB 41.916 43.407 -1.491 RESID 23 (S): N 116.410 112.845 3.565 RESID 23 (S): HA 4.592 4.557 0.035 RESID 23 (S): CA 57.629 60.001 -2.372 RESID 23 (S): CB 63.960 61.981 1.979 RESID 24 (L): N 121.276 121.056 0.220 RESID 24 (L): HA 4.255 3.138 1.117 RESID 24 (L): CA 55.291 55.581 -0.290 RESID 24 (L): CB 42.211 41.008 1.203 RESID 25 (D): N 119.231 124.291 -5.060 RESID 25 (D): HA 4.577 4.961 -0.384 RESID 25 (D): CA 53.549 53.473 0.076 RESID 25 (D): CB 38.818 41.863 -3.045 RESID 26 (L): N 121.168 123.398 -2.230 RESID 26 (L): HA 4.350 4.532 -0.182 RESID 26 (L): CA 53.656 54.258 -0.602 RESID 26 (L): CB 41.115 42.123 -1.008 RESID 27 (S): N 116.003 122.681 -6.678 RESID 27 (S): HA 3.929 5.073 -1.144 RESID 27 (S): CB 62.930 64.531 -1.601 RESID 28 (E): N 120.215 120.046 0.169 RESID 28 (E): HA 4.278 4.336 -0.058 RESID 28 (E): CA 55.780 56.729 -0.949 RESID 28 (E): CB 30.549 30.172 0.377 RESID 29 (G): N 105.496 107.907 -2.411 RESID 29 (G): CA 44.378 46.392 -2.014 RESID 30 (R): N 126.357 121.602 4.755 RESID 30 (R): HA 5.314 5.154 0.160 RESID 30 (R): CA 54.363 54.312 0.051 RESID 30 (R): CB 34.338 33.532 0.806 RESID 31 (F): N 119.500 116.851 2.649 RESID 31 (F): HA 5.475 5.835 -0.360 RESID 31 (F): CA 55.395 54.961 0.434 RESID 31 (F): CB 41.670 42.521 -0.851 RESID 32 (A): N 123.554 122.857 0.697 RESID 32 (A): HA 5.001 5.356 -0.355 RESID 32 (A): CA 50.076 50.344 -0.268 RESID 32 (A): CB 21.889 21.040 0.849 RESID 33 (V): N 123.669 123.343 0.326 RESID 33 (V): HA 4.282 5.070 -0.788 RESID 33 (V): CA 61.007 59.937 1.070 RESID 33 (V): CB 33.214 34.439 -1.225 RESID 34 (A): N 129.295 131.185 -1.890 RESID 34 (A): HA 4.900 5.605 -0.705 RESID 34 (A): CA 50.789 49.966 0.823 RESID 34 (A): CB 20.298 22.058 -1.760 RESID 35 (Y): N 120.004 119.984 0.020 RESID 35 (Y): HA 5.424 5.010 0.414 RESID 35 (Y): CA 57.622 56.327 1.295 RESID 35 (Y): CB 42.266 41.800 0.466 RESID 36 (S): N 115.138 117.418 -2.280 RESID 36 (S): HA 4.191 4.394 -0.203 RESID 36 (S): CA 60.453 60.003 0.450 RESID 36 (S): CB 62.995 63.138 -0.143 RESID 37 (N): N 121.102 119.077 2.025 RESID 37 (N): HA 4.873 4.951 -0.078 RESID 37 (N): CA 51.967 52.108 -0.141 RESID 37 (N): CB 37.153 38.447 -1.294 RESID 38 (D): N 113.921 115.936 -2.015 RESID 38 (D): HA 4.494 4.215 0.279 RESID 38 (D): CA 55.746 55.369 0.377 RESID 38 (D): CB 38.813 39.061 -0.248 RESID 39 (T): N 105.317 108.155 -2.838 RESID 39 (T): HA 4.707 5.076 -0.369 RESID 39 (T): CA 60.356 60.590 -0.234 RESID 39 (T): CB 73.277 71.379 1.898 RESID 40 (M): N 119.201 122.160 -2.959 RESID 40 (M): HA 5.750 5.656 0.094 RESID 40 (M): CA 53.909 53.892 0.017 RESID 40 (M): CB 35.892 36.958 -1.066 RESID 41 (E): N 121.387 120.122 1.265 RESID 41 (E): HA 4.639 5.146 -0.507 RESID 41 (E): CA 54.744 54.727 0.017 RESID 41 (E): CB 34.662 33.114 1.548 RESID 42 (E): N 125.928 120.975 4.953 RESID 42 (E): HA 4.823 5.081 -0.258 RESID 42 (E): CA 55.646 54.669 0.977 RESID 42 (E): CB 31.892 32.612 -0.720 RESID 43 (H): N 121.991 120.340 1.651 RESID 43 (H): HA 4.402 4.696 -0.294 RESID 43 (H): CA 54.297 54.606 -0.309 RESID 43 (H): CB 33.370 33.889 -0.519 RESID 44 (S): N 115.014 116.887 -1.873 RESID 44 (S): HA 5.092 5.036 0.056 RESID 44 (S): CA 57.312 56.270 1.042 RESID 44 (S): CB 63.984 65.474 -1.490 RESID 45 (F): N 124.570 122.644 1.926 RESID 45 (F): HA 4.426 4.087 0.339 RESID 45 (F): CA 58.951 58.753 0.198 RESID 45 (F): CB 38.791 37.234 1.557 RESID 46 (T): N 103.526 114.938 -11.412 RESID 46 (T): HA 4.385 4.310 0.075 RESID 46 (T): CA 60.783 62.723 -1.940 RESID 46 (T): CB 68.682 71.484 -2.802 RESID 47 (D): N 123.380 120.261 3.119 RESID 47 (D): HA 4.562 4.673 -0.111 RESID 47 (D): CA 54.888 53.788 1.100 RESID 47 (D): CB 41.133 41.350 -0.217 RESID 48 (E): N 121.226 116.553 4.673 RESID 48 (E): HA 4.133 4.053 0.080 RESID 48 (E): CA 57.931 57.822 0.109 RESID 48 (E): CB 29.656 26.919 2.737 RESID 49 (G): N 112.660 106.667 5.993 RESID 49 (G): CA 44.945 46.586 -1.641 RESID 50 (V): N 121.672 115.913 5.759 RESID 50 (V): HA 4.582 4.256 0.326 RESID 50 (V): CA 62.821 60.706 2.115 RESID 50 (V): CB 32.034 33.119 -1.085 RESID 51 (E): N 127.946 125.957 1.989 RESID 51 (E): HA 4.819 4.806 0.013 RESID 51 (E): CA 54.887 55.636 -0.749 RESID 51 (E): CB 33.371 31.131 2.240 RESID 52 (I): N 126.322 126.765 -0.443 RESID 52 (I): HA 5.297 5.040 0.257 RESID 52 (I): CA 58.578 60.456 -1.878 RESID 52 (I): CB 38.247 38.828 -0.581 RESID 53 (S): N 123.595 122.087 1.508 RESID 53 (S): HA 4.991 5.132 -0.141 RESID 53 (S): CA 56.927 56.488 0.439 RESID 53 (S): CB 66.893 66.567 0.326 RESID 54 (G): N 105.464 114.667 -9.203 RESID 54 (G): CA 45.100 45.229 -0.129 RESID 55 (Y): N 120.601 119.919 0.682 RESID 55 (Y): HA 4.634 4.591 0.043 RESID 55 (Y): CA 57.249 58.039 -0.790 RESID 55 (Y): CB 39.300 39.806 -0.506 RESID 56 (D): N 130.756 122.427 8.329 RESID 56 (D): HA 4.335 4.868 -0.533 RESID 56 (D): CA 51.930 54.013 -2.083 RESID 56 (D): CB 42.104 42.350 -0.246 RESID 57 (A): N 127.595 127.048 0.547 RESID 57 (A): HA 3.607 4.630 -1.023 RESID 57 (A): CA 53.247 51.827 1.420 RESID 57 (A): CB 18.894 19.554 -0.660 RESID 58 (Q): N 110.353 119.215 -8.862 RESID 58 (Q): HA 4.218 4.570 -0.352 RESID 58 (Q): CA 54.232 55.590 -1.358 RESID 58 (Q): CB 28.541 29.587 -1.046 RESID 59 (K): N 123.829 120.090 3.739 RESID 59 (K): HA 4.368 4.478 -0.110 RESID 59 (K): CA 54.732 57.271 -2.539 RESID 59 (K): CB 33.957 34.380 -0.423 RESID 60 (T): N 112.254 113.329 -1.075 RESID 60 (T): HA 4.001 4.471 -0.470 RESID 60 (T): CA 61.257 62.131 -0.874 RESID 60 (T): CB 70.454 68.211 2.243 RESID 61 (G): N 109.109 111.099 -1.990 RESID 61 (G): CA 43.658 45.351 -1.693 RESID 62 (R): N 121.246 121.112 0.134 RESID 62 (R): HA 4.885 4.675 0.210 RESID 62 (R): CA 55.919 55.594 0.325 RESID 62 (R): CB 30.711 30.332 0.379 RESID 63 (Q): N 127.355 121.251 6.104 RESID 63 (Q): HA 4.599 5.007 -0.408 RESID 63 (Q): CA 55.406 54.146 1.260 RESID 63 (Q): CB 31.825 31.841 -0.016 RESID 64 (T): N 120.262 113.747 6.515 RESID 64 (T): HA 4.747 4.813 -0.066 RESID 64 (T): CA 62.257 61.196 1.061 RESID 64 (T): CB 69.384 70.263 -0.879 RESID 65 (L): N 103.173 122.374 -19.201 RESID 65 (L): HA 4.624 4.946 -0.322 RESID 65 (L): CA 52.864 53.935 -1.071 RESID 65 (L): CB 41.356 46.170 -4.814 RESID 66 (T): N 113.554 121.118 -7.564 RESID 66 (T): HA 4.582 5.086 -0.504 RESID 66 (T): CA 61.901 62.027 -0.126 RESID 66 (T): CB 71.071 71.250 -0.179 RESID 67 (L): N 131.077 125.382 5.695 RESID 67 (L): HA 5.493 5.208 0.285 RESID 67 (L): CA 54.817 53.899 0.918 RESID 67 (L): CB 42.984 42.815 0.169 RESID 68 (H): N 123.965 123.630 0.335 RESID 68 (H): HA 5.185 5.189 -0.004 RESID 68 (H): CA 53.601 54.052 -0.451 RESID 68 (H): CB 30.628 30.980 -0.352 RESID 69 (Y): N 122.897 125.646 -2.749 RESID 69 (Y): HA 4.516 5.039 -0.523 RESID 69 (Y): CA 58.797 56.561 2.236 RESID 69 (Y): CB 41.373 41.699 -0.326 RESID 70 (Q): N 125.281 125.106 0.175 RESID 70 (Q): HA 3.530 3.773 -0.243 RESID 70 (Q): CA 56.551 57.847 -1.296 RESID 70 (Q): CB 26.259 28.199 -1.940 RESID 71 (G): N 103.587 112.485 -8.898 RESID 71 (G): CA 45.478 45.379 0.099 RESID 72 (H): N 121.081 118.339 2.742 RESID 72 (H): HA 4.593 4.842 -0.249 RESID 72 (H): CA 55.428 55.294 0.134 RESID 72 (H): CB 32.707 31.747 0.960 RESID 73 (E): N 118.675 118.201 0.474 RESID 73 (E): HA 5.666 5.197 0.469 RESID 73 (E): CA 54.636 54.718 -0.082 RESID 73 (E): CB 33.790 33.221 0.569 RESID 74 (V): N 118.850 121.241 -2.391 RESID 74 (V): HA 4.463 4.665 -0.202 RESID 74 (V): CA 61.108 59.845 1.263 RESID 74 (V): CB 34.148 35.780 -1.632 RESID 75 (S): N 122.027 118.673 3.354 RESID 75 (S): HA 5.780 5.619 0.161 RESID 75 (S): CA 57.732 56.027 1.705 RESID 75 (S): CB 66.037 65.752 0.285 RESID 76 (F): N 118.193 119.955 -1.762 RESID 76 (F): HA 4.863 5.110 -0.247 RESID 76 (F): CA 56.673 56.580 0.093 RESID 76 (F): CB 40.279 44.403 -4.124 RESID 77 (D): N 120.491 119.594 0.897 RESID 77 (D): HA 5.806 5.679 0.127 RESID 77 (D): CA 53.073 52.804 0.269 RESID 77 (D): CB 42.741 44.135 -1.394 RESID 78 (V): N 110.657 120.029 -9.372 RESID 78 (V): HA 5.047 4.907 0.140 RESID 78 (V): CA 59.053 59.391 -0.338 RESID 78 (V): CB 35.283 34.687 0.596 RESID 79 (L): N 122.939 125.261 -2.322 RESID 79 (L): HA 4.949 5.083 -0.134 RESID 79 (L): CA 54.177 53.010 1.167 RESID 79 (L): CB 45.105 45.255 -0.150 RESID 80 (V): N 126.472 123.445 3.027 RESID 80 (V): HA 4.715 4.755 -0.040 RESID 80 (V): CA 61.147 60.229 0.918 RESID 80 (V): CB 32.895 33.830 -0.935 RESID 81 (S): N 126.279 125.364 0.915 RESID 81 (S): CA 56.939 55.994 0.945 RESID 81 (S): CB 63.402 64.691 -1.289 RESID 82 (P): HA 4.505 4.579 -0.074 RESID 82 (P): CA 62.559 62.194 0.365 RESID 82 (P): CB 32.346 32.962 -0.616 RESID 83 (K): N 120.496 121.023 -0.527 RESID 83 (K): HA 4.201 4.377 -0.176 RESID 83 (K): CA 56.594 56.913 -0.319 RESID 83 (K): CB 33.495 33.160 0.335 RESID 84 (A): N 126.301 124.459 1.842 RESID 84 (A): HA 4.242 4.757 -0.515 RESID 84 (A): CA 52.163 51.315 0.848 RESID 84 (A): CB 19.155 22.272 -3.117 RESID 85 (A): N 121.954 120.969 0.985 RESID 85 (A): HA 4.234 4.837 -0.603 RESID 85 (A): CA 52.147 51.090 1.057 RESID 85 (A): CB 19.355 20.860 -1.505 RESID 86 (L): N 124.450 119.551 4.899 RESID 87 (N): HA 4.871 5.403 -0.532 RESID 87 (N): CA 53.032 51.119 1.913 RESID 87 (N): CB 41.153 42.523 -1.370 RESID 88 (D): N 123.652 121.910 1.742 RESID 88 (D): HA 4.509 4.861 -0.352 RESID 88 (D): CA 54.734 53.300 1.434 RESID 88 (D): CB 41.045 42.671 -1.626 N HA C CA CB H RESID 2 (P): 9999.999 -0.218 9999.999 0.383 0.114 9999.999 RESID 3 (K): 9999.999 -0.155 9999.999 0.121 -0.169 9999.999 RESID 4 (T): 9999.999 0.638 9999.999 0.844 0.426 9999.999 RESID 5 (I): 9999.999 -0.535 9999.999 1.803 0.006 9999.999 RESID 6 (L): 9999.999 0.647 9999.999 -1.050 3.139 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.161 9999.999 9999.999 RESID 8 (I): 9999.999 0.228 9999.999 -0.030 1.034 9999.999 RESID 9 (E): 9999.999 -0.304 9999.999 -0.158 1.103 9999.999 RESID 10 (V): 9999.999 -0.439 9999.999 2.392 -0.713 9999.999 RESID 11 (S): 9999.999 -0.270 9999.999 0.496 0.159 9999.999 RESID 12 (Q): 9999.999 -0.141 9999.999 -0.126 2.443 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.749 9999.999 RESID 14 (P): 9999.999 0.004 9999.999 -1.348 1.355 9999.999 RESID 15 (K): 9999.999 -0.404 9999.999 1.201 -1.411 9999.999 RESID 16 (K): 9999.999 1.132 9999.999 -0.662 4.934 9999.999 RESID 17 (D): 9999.999 0.242 9999.999 1.096 -1.591 9999.999 RESID 18 (Y): 9999.999 -0.488 9999.999 1.264 0.917 9999.999 RESID 19 (L): 9999.999 0.364 9999.999 -1.145 -0.368 9999.999 RESID 20 (V): 9999.999 0.092 9999.999 -1.549 0.599 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.920 9999.999 9999.999 RESID 22 (D): 9999.999 -0.306 9999.999 -0.176 -1.491 9999.999 RESID 23 (S): 9999.999 0.035 9999.999 -2.372 1.979 9999.999 RESID 24 (L): 9999.999 1.117 9999.999 -0.290 1.203 9999.999 RESID 25 (D): 9999.999 -0.384 9999.999 0.076 -3.045 9999.999 RESID 26 (L): 9999.999 -0.182 9999.999 -0.602 -1.008 9999.999 RESID 27 (S): 9999.999 -1.144 9999.999 9999.999 -1.601 9999.999 RESID 28 (E): 9999.999 -0.058 9999.999 -0.949 0.377 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -2.014 9999.999 9999.999 RESID 30 (R): 9999.999 0.160 9999.999 0.051 0.806 9999.999 RESID 31 (F): 9999.999 -0.360 9999.999 0.434 -0.851 9999.999 RESID 32 (A): 9999.999 -0.355 9999.999 -0.268 0.849 9999.999 RESID 33 (V): 9999.999 -0.788 9999.999 1.070 -1.225 9999.999 RESID 34 (A): 9999.999 -0.705 9999.999 0.823 -1.760 9999.999 RESID 35 (Y): 9999.999 0.414 9999.999 1.295 0.466 9999.999 RESID 36 (S): 9999.999 -0.203 9999.999 0.450 -0.143 9999.999 RESID 37 (N): 9999.999 -0.078 9999.999 -0.141 -1.294 9999.999 RESID 38 (D): 9999.999 0.279 9999.999 0.377 -0.248 9999.999 RESID 39 (T): 9999.999 -0.369 9999.999 -0.234 1.898 9999.999 RESID 40 (M): 9999.999 0.094 9999.999 0.017 -1.066 9999.999 RESID 41 (E): 9999.999 -0.507 9999.999 0.017 1.548 9999.999 RESID 42 (E): 9999.999 -0.258 9999.999 0.977 -0.720 9999.999 RESID 43 (H): 9999.999 -0.294 9999.999 -0.309 -0.519 9999.999 RESID 44 (S): 9999.999 0.056 9999.999 1.042 -1.490 9999.999 RESID 45 (F): 9999.999 0.339 9999.999 0.198 1.557 9999.999 RESID 46 (T): 9999.999 0.075 9999.999 -1.940 -2.802 9999.999 RESID 47 (D): 9999.999 -0.111 9999.999 1.100 -0.217 9999.999 RESID 48 (E): 9999.999 0.080 9999.999 0.109 2.737 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -1.641 9999.999 9999.999 RESID 50 (V): 9999.999 0.326 9999.999 2.115 -1.085 9999.999 RESID 51 (E): 9999.999 0.013 9999.999 -0.749 2.240 9999.999 RESID 52 (I): 9999.999 0.257 9999.999 -1.878 -0.581 9999.999 RESID 53 (S): 9999.999 -0.141 9999.999 0.439 0.326 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.129 9999.999 9999.999 RESID 55 (Y): 9999.999 0.043 9999.999 -0.790 -0.506 9999.999 RESID 56 (D): 9999.999 -0.533 9999.999 -2.083 -0.246 9999.999 RESID 57 (A): 9999.999 -1.023 9999.999 1.420 -0.660 9999.999 RESID 58 (Q): 9999.999 -0.352 9999.999 -1.358 -1.046 9999.999 RESID 59 (K): 9999.999 -0.110 9999.999 -2.539 -0.423 9999.999 RESID 60 (T): 9999.999 -0.470 9999.999 -0.874 2.243 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.693 9999.999 9999.999 RESID 62 (R): 9999.999 0.210 9999.999 0.325 0.379 9999.999 RESID 63 (Q): 9999.999 -0.408 9999.999 1.260 -0.016 9999.999 RESID 64 (T): 9999.999 -0.066 9999.999 1.061 -0.879 9999.999 RESID 65 (L): 9999.999 -0.322 9999.999 -1.071 -4.814 9999.999 RESID 66 (T): 9999.999 -0.504 9999.999 -0.126 -0.179 9999.999 RESID 67 (L): 9999.999 0.285 9999.999 0.918 0.169 9999.999 RESID 68 (H): 9999.999 -0.004 9999.999 -0.451 -0.352 9999.999 RESID 69 (Y): 9999.999 -0.523 9999.999 2.236 -0.326 9999.999 RESID 70 (Q): 9999.999 -0.243 9999.999 -1.296 -1.940 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.099 9999.999 9999.999 RESID 72 (H): 9999.999 -0.249 9999.999 0.134 0.960 9999.999 RESID 73 (E): 9999.999 0.469 9999.999 -0.082 0.569 9999.999 RESID 74 (V): 9999.999 -0.202 9999.999 1.263 -1.632 9999.999 RESID 75 (S): 9999.999 0.161 9999.999 1.705 0.285 9999.999 RESID 76 (F): 9999.999 -0.247 9999.999 0.093 -4.124 9999.999 RESID 77 (D): 9999.999 0.127 9999.999 0.269 -1.394 9999.999 RESID 78 (V): 9999.999 0.140 9999.999 -0.338 0.596 9999.999 RESID 79 (L): 9999.999 -0.134 9999.999 1.167 -0.150 9999.999 RESID 80 (V): 9999.999 -0.040 9999.999 0.918 -0.935 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 0.945 -1.289 9999.999 RESID 82 (P): 9999.999 -0.074 9999.999 0.365 -0.616 9999.999 RESID 83 (K): 9999.999 -0.176 9999.999 -0.319 0.335 9999.999 RESID 84 (A): 9999.999 -0.515 9999.999 0.848 -3.117 9999.999 RESID 85 (A): 9999.999 -0.603 9999.999 1.057 -1.505 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.532 9999.999 1.913 -1.370 9999.999 RESID 88 (D): 9999.999 -0.352 9999.999 1.434 -1.626 9999.999 RMS(OBS, PRED) for N (n=83): 4.77622 ppm RMS(OBS, PRED) for HA (n=91): 0.476267 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.11085 ppm RMS(OBS, PRED) for CB (n=79): 1.58462 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 5: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.664 -0.238 RESID 2 (P): CA 63.053 62.575 0.478 RESID 2 (P): CB 32.185 32.521 -0.336 RESID 3 (K): N 122.412 117.064 5.348 RESID 3 (K): HA 4.208 5.108 -0.900 RESID 3 (K): CA 56.095 54.505 1.590 RESID 3 (K): CB 33.225 35.821 -2.596 RESID 4 (T): N 117.267 112.154 5.113 RESID 4 (T): HA 4.712 4.851 -0.139 RESID 4 (T): CA 60.400 60.160 0.240 RESID 4 (T): CB 71.286 71.665 -0.379 RESID 5 (I): N 124.469 120.497 3.972 RESID 5 (I): HA 3.759 4.205 -0.446 RESID 5 (I): CA 62.707 62.437 0.270 RESID 5 (I): CB 39.064 36.931 2.133 RESID 6 (L): N 127.416 129.797 -2.381 RESID 6 (L): HA 4.356 4.551 -0.195 RESID 6 (L): CA 55.221 55.817 -0.596 RESID 6 (L): CB 42.775 45.219 -2.444 RESID 7 (G): N 105.743 105.607 0.136 RESID 7 (G): CA 44.877 45.555 -0.678 RESID 8 (I): N 113.109 118.964 -5.855 RESID 8 (I): HA 5.444 4.960 0.484 RESID 8 (I): CA 59.305 59.280 0.025 RESID 8 (I): CB 42.148 42.055 0.093 RESID 9 (E): N 119.502 127.416 -7.914 RESID 9 (E): HA 4.767 4.986 -0.219 RESID 9 (E): CA 54.474 54.465 0.009 RESID 9 (E): CB 33.785 32.928 0.857 RESID 10 (V): N 125.392 125.805 -0.413 RESID 10 (V): HA 3.969 4.293 -0.324 RESID 10 (V): CA 65.188 62.988 2.200 RESID 10 (V): CB 31.372 31.917 -0.545 RESID 11 (S): N 125.798 125.711 0.087 RESID 11 (S): HA 4.592 4.804 -0.212 RESID 11 (S): CA 58.350 57.517 0.833 RESID 11 (S): CB 64.580 64.447 0.133 RESID 12 (Q): N 123.552 119.338 4.214 RESID 12 (Q): HA 4.359 4.549 -0.190 RESID 12 (Q): CA 55.787 55.455 0.332 RESID 12 (Q): CB 31.617 29.652 1.965 RESID 13 (E): N 126.494 123.258 3.236 RESID 13 (E): CB 28.890 30.534 -1.644 RESID 14 (P): HA 4.109 4.025 0.084 RESID 14 (P): CA 60.956 62.334 -1.378 RESID 14 (P): CB 32.958 31.936 1.022 RESID 15 (K): N 120.326 120.209 0.117 RESID 15 (K): HA 3.874 4.366 -0.492 RESID 15 (K): CA 58.765 56.987 1.778 RESID 15 (K): CB 32.411 34.156 -1.745 RESID 16 (K): N 124.935 116.369 8.566 RESID 16 (K): HA 4.849 3.713 1.136 RESID 16 (K): CA 56.392 57.014 -0.622 RESID 16 (K): CB 34.892 29.542 5.350 RESID 17 (D): N 119.940 117.073 2.867 RESID 17 (D): HA 5.212 4.909 0.303 RESID 17 (D): CA 53.570 53.162 0.408 RESID 17 (D): CB 42.435 41.700 0.735 RESID 18 (Y): N 121.043 122.039 -0.996 RESID 18 (Y): HA 4.618 5.033 -0.415 RESID 18 (Y): CA 58.053 56.884 1.169 RESID 18 (Y): CB 43.339 43.113 0.226 RESID 19 (L): N 124.290 124.418 -0.128 RESID 19 (L): HA 5.247 4.875 0.372 RESID 19 (L): CA 52.699 54.161 -1.462 RESID 19 (L): CB 44.091 44.011 0.080 RESID 20 (V): N 119.067 123.465 -4.398 RESID 20 (V): HA 3.641 3.891 -0.250 RESID 20 (V): CA 63.874 63.115 0.759 RESID 20 (V): CB 32.187 31.501 0.686 RESID 21 (G): N 115.330 114.235 1.095 RESID 21 (G): CA 44.467 46.115 -1.648 RESID 22 (D): N 124.099 120.319 3.780 RESID 22 (D): HA 4.609 4.840 -0.231 RESID 22 (D): CA 55.337 53.057 2.280 RESID 22 (D): CB 41.916 41.879 0.037 RESID 23 (S): N 116.410 114.635 1.775 RESID 23 (S): HA 4.592 4.488 0.104 RESID 23 (S): CA 57.629 58.387 -0.758 RESID 23 (S): CB 63.960 63.133 0.827 RESID 24 (L): N 121.276 118.851 2.425 RESID 24 (L): HA 4.255 4.142 0.113 RESID 24 (L): CA 55.291 52.170 3.121 RESID 24 (L): CB 42.211 43.065 -0.854 RESID 25 (D): N 119.231 118.679 0.552 RESID 25 (D): HA 4.577 4.656 -0.079 RESID 25 (D): CA 53.549 53.314 0.235 RESID 25 (D): CB 38.818 40.624 -1.806 RESID 26 (L): N 121.168 125.988 -4.820 RESID 26 (L): HA 4.350 4.408 -0.058 RESID 26 (L): CA 53.656 56.064 -2.408 RESID 26 (L): CB 41.115 42.373 -1.258 RESID 27 (S): N 116.003 121.683 -5.680 RESID 27 (S): HA 3.929 4.878 -0.949 RESID 27 (S): CB 62.930 65.020 -2.090 RESID 28 (E): N 120.215 120.523 -0.308 RESID 28 (E): HA 4.278 4.332 -0.054 RESID 28 (E): CA 55.780 56.643 -0.863 RESID 28 (E): CB 30.549 30.325 0.224 RESID 29 (G): N 105.496 107.814 -2.318 RESID 29 (G): CA 44.378 46.494 -2.116 RESID 30 (R): N 126.357 120.708 5.649 RESID 30 (R): HA 5.314 4.750 0.564 RESID 30 (R): CA 54.363 54.109 0.254 RESID 30 (R): CB 34.338 33.402 0.936 RESID 31 (F): N 119.500 116.749 2.751 RESID 31 (F): HA 5.475 5.757 -0.282 RESID 31 (F): CA 55.395 54.854 0.541 RESID 31 (F): CB 41.670 42.468 -0.798 RESID 32 (A): N 123.554 122.841 0.713 RESID 32 (A): HA 5.001 5.507 -0.506 RESID 32 (A): CA 50.076 50.313 -0.237 RESID 32 (A): CB 21.889 21.007 0.882 RESID 33 (V): N 123.669 123.152 0.517 RESID 33 (V): HA 4.282 4.891 -0.609 RESID 33 (V): CA 61.007 59.704 1.303 RESID 33 (V): CB 33.214 34.251 -1.037 RESID 34 (A): N 129.295 130.766 -1.471 RESID 34 (A): HA 4.900 5.213 -0.313 RESID 34 (A): CA 50.789 49.828 0.961 RESID 34 (A): CB 20.298 20.438 -0.140 RESID 35 (Y): N 120.004 123.603 -3.599 RESID 35 (Y): HA 5.424 4.729 0.695 RESID 35 (Y): CA 57.622 58.349 -0.727 RESID 35 (Y): CB 42.266 39.584 2.682 RESID 36 (S): N 115.138 117.645 -2.507 RESID 36 (S): HA 4.191 4.282 -0.091 RESID 36 (S): CA 60.453 61.328 -0.875 RESID 36 (S): CB 62.995 62.968 0.027 RESID 37 (N): N 121.102 118.467 2.635 RESID 37 (N): HA 4.873 4.941 -0.068 RESID 37 (N): CA 51.967 52.098 -0.131 RESID 37 (N): CB 37.153 38.416 -1.263 RESID 38 (D): N 113.921 116.006 -2.085 RESID 38 (D): HA 4.494 4.200 0.294 RESID 38 (D): CA 55.746 55.371 0.375 RESID 38 (D): CB 38.813 38.941 -0.128 RESID 39 (T): N 105.317 108.987 -3.670 RESID 39 (T): HA 4.707 5.132 -0.425 RESID 39 (T): CA 60.356 60.339 0.017 RESID 39 (T): CB 73.277 72.600 0.677 RESID 40 (M): N 119.201 122.098 -2.897 RESID 40 (M): HA 5.750 5.423 0.327 RESID 40 (M): CA 53.909 54.090 -0.181 RESID 40 (M): CB 35.892 36.374 -0.482 RESID 41 (E): N 121.387 123.528 -2.141 RESID 41 (E): HA 4.639 5.036 -0.397 RESID 41 (E): CA 54.744 54.734 0.010 RESID 41 (E): CB 34.662 33.472 1.190 RESID 42 (E): N 125.928 123.826 2.102 RESID 42 (E): HA 4.823 5.190 -0.367 RESID 42 (E): CA 55.646 54.729 0.917 RESID 42 (E): CB 31.892 32.726 -0.834 RESID 43 (H): N 121.991 120.005 1.986 RESID 43 (H): HA 4.402 4.810 -0.408 RESID 43 (H): CA 54.297 54.688 -0.391 RESID 43 (H): CB 33.370 34.112 -0.742 RESID 44 (S): N 115.014 117.976 -2.962 RESID 44 (S): HA 5.092 4.619 0.473 RESID 44 (S): CA 57.312 57.134 0.178 RESID 44 (S): CB 63.984 65.439 -1.455 RESID 45 (F): N 124.570 125.507 -0.937 RESID 45 (F): HA 4.426 4.027 0.399 RESID 45 (F): CA 58.951 58.618 0.333 RESID 45 (F): CB 38.791 37.254 1.537 RESID 46 (T): N 103.526 113.550 -10.024 RESID 46 (T): HA 4.385 4.348 0.037 RESID 46 (T): CA 60.783 62.808 -2.025 RESID 46 (T): CB 68.682 71.453 -2.771 RESID 47 (D): N 123.380 119.697 3.683 RESID 47 (D): HA 4.562 4.721 -0.159 RESID 47 (D): CA 54.888 53.249 1.639 RESID 47 (D): CB 41.133 40.799 0.334 RESID 48 (E): N 121.226 117.670 3.556 RESID 48 (E): HA 4.133 4.077 0.056 RESID 48 (E): CA 57.931 57.777 0.154 RESID 48 (E): CB 29.656 28.031 1.625 RESID 49 (G): N 112.660 106.690 5.970 RESID 49 (G): CA 44.945 45.831 -0.886 RESID 50 (V): N 121.672 121.158 0.514 RESID 50 (V): HA 4.582 4.996 -0.414 RESID 50 (V): CA 62.821 61.278 1.543 RESID 50 (V): CB 32.034 33.075 -1.041 RESID 51 (E): N 127.946 127.462 0.484 RESID 51 (E): HA 4.819 5.140 -0.321 RESID 51 (E): CA 54.887 54.944 -0.057 RESID 51 (E): CB 33.371 32.421 0.950 RESID 52 (I): N 126.322 125.977 0.345 RESID 52 (I): HA 5.297 4.969 0.328 RESID 52 (I): CA 58.578 60.197 -1.619 RESID 52 (I): CB 38.247 39.838 -1.591 RESID 53 (S): N 123.595 122.009 1.586 RESID 53 (S): HA 4.991 5.138 -0.147 RESID 53 (S): CA 56.927 56.640 0.287 RESID 53 (S): CB 66.893 66.565 0.328 RESID 54 (G): N 105.464 114.497 -9.033 RESID 54 (G): CA 45.100 45.702 -0.602 RESID 55 (Y): N 120.601 118.013 2.588 RESID 55 (Y): HA 4.634 5.002 -0.368 RESID 55 (Y): CA 57.249 55.686 1.563 RESID 55 (Y): CB 39.300 41.365 -2.065 RESID 56 (D): N 130.756 122.039 8.717 RESID 56 (D): HA 4.335 4.468 -0.133 RESID 56 (D): CA 51.930 53.819 -1.889 RESID 56 (D): CB 42.104 41.709 0.395 RESID 57 (A): N 127.595 124.977 2.618 RESID 57 (A): HA 3.607 3.939 -0.332 RESID 57 (A): CA 53.247 54.967 -1.720 RESID 57 (A): CB 18.894 18.919 -0.025 RESID 58 (Q): N 110.353 117.534 -7.181 RESID 58 (Q): HA 4.218 4.106 0.112 RESID 58 (Q): CA 54.232 58.558 -4.326 RESID 58 (Q): CB 28.541 28.699 -0.158 RESID 59 (K): N 123.829 117.403 6.426 RESID 59 (K): HA 4.368 4.802 -0.434 RESID 59 (K): CA 54.732 54.374 0.358 RESID 59 (K): CB 33.957 35.833 -1.876 RESID 60 (T): N 112.254 111.608 0.646 RESID 60 (T): HA 4.001 4.515 -0.514 RESID 60 (T): CA 61.257 62.456 -1.199 RESID 60 (T): CB 70.454 69.759 0.695 RESID 61 (G): N 109.109 111.383 -2.274 RESID 61 (G): CA 43.658 46.738 -3.080 RESID 62 (R): N 121.246 118.128 3.118 RESID 62 (R): HA 4.885 4.169 0.716 RESID 62 (R): CA 55.919 56.940 -1.021 RESID 62 (R): CB 30.711 28.762 1.949 RESID 63 (Q): N 127.355 122.062 5.293 RESID 63 (Q): HA 4.599 4.759 -0.160 RESID 63 (Q): CA 55.406 55.338 0.068 RESID 63 (Q): CB 31.825 30.384 1.441 RESID 64 (T): N 120.262 121.502 -1.240 RESID 64 (T): HA 4.747 4.948 -0.201 RESID 64 (T): CA 62.257 62.471 -0.214 RESID 64 (T): CB 69.384 69.537 -0.153 RESID 65 (L): N 103.173 123.597 -20.424 RESID 65 (L): HA 4.624 5.436 -0.812 RESID 65 (L): CA 52.864 53.199 -0.335 RESID 65 (L): CB 41.356 46.571 -5.215 RESID 66 (T): N 113.554 113.074 0.480 RESID 66 (T): HA 4.582 5.179 -0.597 RESID 66 (T): CA 61.901 61.649 0.252 RESID 66 (T): CB 71.071 72.413 -1.342 RESID 67 (L): N 131.077 124.873 6.204 RESID 67 (L): HA 5.493 5.512 -0.019 RESID 67 (L): CA 54.817 53.484 1.333 RESID 67 (L): CB 42.984 43.877 -0.893 RESID 68 (H): N 123.965 119.609 4.356 RESID 68 (H): HA 5.185 5.637 -0.452 RESID 68 (H): CA 53.601 53.792 -0.191 RESID 68 (H): CB 30.628 33.490 -2.862 RESID 69 (Y): N 122.897 124.011 -1.114 RESID 69 (Y): HA 4.516 4.790 -0.274 RESID 69 (Y): CA 58.797 57.413 1.384 RESID 69 (Y): CB 41.373 41.404 -0.031 RESID 70 (Q): N 125.281 126.378 -1.097 RESID 70 (Q): HA 3.530 3.715 -0.185 RESID 70 (Q): CA 56.551 57.931 -1.380 RESID 70 (Q): CB 26.259 27.045 -0.786 RESID 71 (G): N 103.587 108.070 -4.483 RESID 71 (G): CA 45.478 45.424 0.054 RESID 72 (H): N 121.081 119.408 1.673 RESID 72 (H): HA 4.593 4.785 -0.192 RESID 72 (H): CA 55.428 54.480 0.948 RESID 72 (H): CB 32.707 33.407 -0.700 RESID 73 (E): N 118.675 123.352 -4.677 RESID 73 (E): HA 5.666 4.790 0.876 RESID 73 (E): CA 54.636 54.023 0.613 RESID 73 (E): CB 33.790 32.761 1.029 RESID 74 (V): N 118.850 122.782 -3.932 RESID 74 (V): HA 4.463 4.424 0.039 RESID 74 (V): CA 61.108 60.195 0.913 RESID 74 (V): CB 34.148 35.777 -1.629 RESID 75 (S): N 122.027 122.185 -0.158 RESID 75 (S): HA 5.780 4.902 0.878 RESID 75 (S): CA 57.732 57.497 0.235 RESID 75 (S): CB 66.037 64.156 1.881 RESID 76 (F): N 118.193 123.934 -5.741 RESID 76 (F): HA 4.863 5.142 -0.279 RESID 76 (F): CA 56.673 56.611 0.062 RESID 76 (F): CB 40.279 44.505 -4.226 RESID 77 (D): N 120.491 118.797 1.694 RESID 77 (D): HA 5.806 5.830 -0.024 RESID 77 (D): CA 53.073 53.086 -0.013 RESID 77 (D): CB 42.741 44.549 -1.808 RESID 78 (V): N 110.657 120.244 -9.587 RESID 78 (V): HA 5.047 4.971 0.076 RESID 78 (V): CA 59.053 59.429 -0.376 RESID 78 (V): CB 35.283 34.932 0.351 RESID 79 (L): N 122.939 127.940 -5.001 RESID 79 (L): HA 4.949 5.122 -0.173 RESID 79 (L): CA 54.177 53.587 0.590 RESID 79 (L): CB 45.105 45.084 0.021 RESID 80 (V): N 126.472 126.481 -0.009 RESID 80 (V): HA 4.715 5.093 -0.378 RESID 80 (V): CA 61.147 60.521 0.626 RESID 80 (V): CB 32.895 34.458 -1.563 RESID 81 (S): N 126.279 120.218 6.061 RESID 81 (S): CA 56.939 55.486 1.453 RESID 81 (S): CB 63.402 65.511 -2.109 RESID 82 (P): HA 4.505 4.602 -0.097 RESID 82 (P): CA 62.559 62.208 0.351 RESID 82 (P): CB 32.346 32.798 -0.452 RESID 83 (K): N 120.496 121.677 -1.181 RESID 83 (K): HA 4.201 4.459 -0.258 RESID 83 (K): CA 56.594 56.933 -0.339 RESID 83 (K): CB 33.495 33.181 0.314 RESID 84 (A): N 126.301 122.680 3.621 RESID 84 (A): HA 4.242 4.595 -0.353 RESID 84 (A): CA 52.163 51.573 0.590 RESID 84 (A): CB 19.155 22.338 -3.183 RESID 85 (A): N 121.954 121.270 0.684 RESID 85 (A): HA 4.234 4.010 0.224 RESID 85 (A): CA 52.147 54.334 -2.187 RESID 85 (A): CB 19.355 17.951 1.404 RESID 86 (L): N 124.450 122.184 2.266 RESID 87 (N): HA 4.871 5.433 -0.562 RESID 87 (N): CA 53.032 51.886 1.146 RESID 87 (N): CB 41.153 42.243 -1.090 RESID 88 (D): N 123.652 125.551 -1.899 RESID 88 (D): HA 4.509 4.984 -0.475 RESID 88 (D): CA 54.734 52.494 2.240 RESID 88 (D): CB 41.045 41.852 -0.807 N HA C CA CB H RESID 2 (P): 9999.999 -0.238 9999.999 0.478 -0.336 9999.999 RESID 3 (K): 9999.999 -0.900 9999.999 1.590 -2.596 9999.999 RESID 4 (T): 9999.999 -0.139 9999.999 0.240 -0.379 9999.999 RESID 5 (I): 9999.999 -0.446 9999.999 0.270 2.133 9999.999 RESID 6 (L): 9999.999 -0.195 9999.999 -0.596 -2.444 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 -0.678 9999.999 9999.999 RESID 8 (I): 9999.999 0.484 9999.999 0.025 0.093 9999.999 RESID 9 (E): 9999.999 -0.219 9999.999 0.009 0.857 9999.999 RESID 10 (V): 9999.999 -0.324 9999.999 2.200 -0.545 9999.999 RESID 11 (S): 9999.999 -0.212 9999.999 0.833 0.133 9999.999 RESID 12 (Q): 9999.999 -0.190 9999.999 0.332 1.965 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.644 9999.999 RESID 14 (P): 9999.999 0.084 9999.999 -1.378 1.022 9999.999 RESID 15 (K): 9999.999 -0.492 9999.999 1.778 -1.745 9999.999 RESID 16 (K): 9999.999 1.136 9999.999 -0.622 5.350 9999.999 RESID 17 (D): 9999.999 0.303 9999.999 0.408 0.735 9999.999 RESID 18 (Y): 9999.999 -0.415 9999.999 1.169 0.226 9999.999 RESID 19 (L): 9999.999 0.372 9999.999 -1.462 0.080 9999.999 RESID 20 (V): 9999.999 -0.250 9999.999 0.759 0.686 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -1.648 9999.999 9999.999 RESID 22 (D): 9999.999 -0.231 9999.999 2.280 0.037 9999.999 RESID 23 (S): 9999.999 0.104 9999.999 -0.758 0.827 9999.999 RESID 24 (L): 9999.999 0.113 9999.999 3.121 -0.854 9999.999 RESID 25 (D): 9999.999 -0.079 9999.999 0.235 -1.806 9999.999 RESID 26 (L): 9999.999 -0.058 9999.999 -2.408 -1.258 9999.999 RESID 27 (S): 9999.999 -0.949 9999.999 9999.999 -2.090 9999.999 RESID 28 (E): 9999.999 -0.054 9999.999 -0.863 0.224 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -2.116 9999.999 9999.999 RESID 30 (R): 9999.999 0.564 9999.999 0.254 0.936 9999.999 RESID 31 (F): 9999.999 -0.282 9999.999 0.541 -0.798 9999.999 RESID 32 (A): 9999.999 -0.506 9999.999 -0.237 0.882 9999.999 RESID 33 (V): 9999.999 -0.609 9999.999 1.303 -1.037 9999.999 RESID 34 (A): 9999.999 -0.313 9999.999 0.961 -0.140 9999.999 RESID 35 (Y): 9999.999 0.695 9999.999 -0.727 2.682 9999.999 RESID 36 (S): 9999.999 -0.091 9999.999 -0.875 0.027 9999.999 RESID 37 (N): 9999.999 -0.068 9999.999 -0.131 -1.263 9999.999 RESID 38 (D): 9999.999 0.294 9999.999 0.375 -0.128 9999.999 RESID 39 (T): 9999.999 -0.425 9999.999 0.017 0.677 9999.999 RESID 40 (M): 9999.999 0.327 9999.999 -0.181 -0.482 9999.999 RESID 41 (E): 9999.999 -0.397 9999.999 0.010 1.190 9999.999 RESID 42 (E): 9999.999 -0.367 9999.999 0.917 -0.834 9999.999 RESID 43 (H): 9999.999 -0.408 9999.999 -0.391 -0.742 9999.999 RESID 44 (S): 9999.999 0.473 9999.999 0.178 -1.455 9999.999 RESID 45 (F): 9999.999 0.399 9999.999 0.333 1.537 9999.999 RESID 46 (T): 9999.999 0.037 9999.999 -2.025 -2.771 9999.999 RESID 47 (D): 9999.999 -0.159 9999.999 1.639 0.334 9999.999 RESID 48 (E): 9999.999 0.056 9999.999 0.154 1.625 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -0.886 9999.999 9999.999 RESID 50 (V): 9999.999 -0.414 9999.999 1.543 -1.041 9999.999 RESID 51 (E): 9999.999 -0.321 9999.999 -0.057 0.950 9999.999 RESID 52 (I): 9999.999 0.328 9999.999 -1.619 -1.591 9999.999 RESID 53 (S): 9999.999 -0.147 9999.999 0.287 0.328 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.602 9999.999 9999.999 RESID 55 (Y): 9999.999 -0.368 9999.999 1.563 -2.065 9999.999 RESID 56 (D): 9999.999 -0.133 9999.999 -1.889 0.395 9999.999 RESID 57 (A): 9999.999 -0.332 9999.999 -1.720 -0.025 9999.999 RESID 58 (Q): 9999.999 0.112 9999.999 -4.326 -0.158 9999.999 RESID 59 (K): 9999.999 -0.434 9999.999 0.358 -1.876 9999.999 RESID 60 (T): 9999.999 -0.514 9999.999 -1.199 0.695 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -3.080 9999.999 9999.999 RESID 62 (R): 9999.999 0.716 9999.999 -1.021 1.949 9999.999 RESID 63 (Q): 9999.999 -0.160 9999.999 0.068 1.441 9999.999 RESID 64 (T): 9999.999 -0.201 9999.999 -0.214 -0.153 9999.999 RESID 65 (L): 9999.999 -0.812 9999.999 -0.335 -5.215 9999.999 RESID 66 (T): 9999.999 -0.597 9999.999 0.252 -1.342 9999.999 RESID 67 (L): 9999.999 -0.019 9999.999 1.333 -0.893 9999.999 RESID 68 (H): 9999.999 -0.452 9999.999 -0.191 -2.862 9999.999 RESID 69 (Y): 9999.999 -0.274 9999.999 1.384 -0.031 9999.999 RESID 70 (Q): 9999.999 -0.185 9999.999 -1.380 -0.786 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.054 9999.999 9999.999 RESID 72 (H): 9999.999 -0.192 9999.999 0.948 -0.700 9999.999 RESID 73 (E): 9999.999 0.876 9999.999 0.613 1.029 9999.999 RESID 74 (V): 9999.999 0.039 9999.999 0.913 -1.629 9999.999 RESID 75 (S): 9999.999 0.878 9999.999 0.235 1.881 9999.999 RESID 76 (F): 9999.999 -0.279 9999.999 0.062 -4.226 9999.999 RESID 77 (D): 9999.999 -0.024 9999.999 -0.013 -1.808 9999.999 RESID 78 (V): 9999.999 0.076 9999.999 -0.376 0.351 9999.999 RESID 79 (L): 9999.999 -0.173 9999.999 0.590 0.021 9999.999 RESID 80 (V): 9999.999 -0.378 9999.999 0.626 -1.563 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.453 -2.109 9999.999 RESID 82 (P): 9999.999 -0.097 9999.999 0.351 -0.452 9999.999 RESID 83 (K): 9999.999 -0.258 9999.999 -0.339 0.314 9999.999 RESID 84 (A): 9999.999 -0.353 9999.999 0.590 -3.183 9999.999 RESID 85 (A): 9999.999 0.224 9999.999 -2.187 1.404 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.562 9999.999 1.146 -1.090 9999.999 RESID 88 (D): 9999.999 -0.475 9999.999 2.240 -0.807 9999.999 RMS(OBS, PRED) for N (n=83): 4.59551 ppm RMS(OBS, PRED) for HA (n=91): 0.463259 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.24937 ppm RMS(OBS, PRED) for CB (n=79): 1.63208 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 6: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.604 -0.178 RESID 2 (P): CA 63.053 62.940 0.113 RESID 2 (P): CB 32.185 32.417 -0.232 RESID 3 (K): N 122.412 117.325 5.087 RESID 3 (K): HA 4.208 5.005 -0.797 RESID 3 (K): CA 56.095 54.649 1.446 RESID 3 (K): CB 33.225 35.065 -1.840 RESID 4 (T): N 117.267 112.849 4.418 RESID 4 (T): HA 4.712 5.220 -0.508 RESID 4 (T): CA 60.400 59.650 0.750 RESID 4 (T): CB 71.286 71.454 -0.168 RESID 5 (I): N 124.469 118.075 6.394 RESID 5 (I): HA 3.759 4.189 -0.430 RESID 5 (I): CA 62.707 59.991 2.716 RESID 5 (I): CB 39.064 38.853 0.211 RESID 6 (L): N 127.416 123.399 4.017 RESID 6 (L): HA 4.356 4.512 -0.156 RESID 6 (L): CA 55.221 55.792 -0.571 RESID 6 (L): CB 42.775 45.339 -2.564 RESID 7 (G): N 105.743 106.194 -0.451 RESID 7 (G): CA 44.877 44.611 0.266 RESID 8 (I): N 113.109 120.472 -7.363 RESID 8 (I): HA 5.444 5.112 0.332 RESID 8 (I): CA 59.305 59.089 0.216 RESID 8 (I): CB 42.148 42.227 -0.079 RESID 9 (E): N 119.502 128.758 -9.256 RESID 9 (E): HA 4.767 5.161 -0.394 RESID 9 (E): CA 54.474 54.617 -0.143 RESID 9 (E): CB 33.785 33.070 0.715 RESID 10 (V): N 125.392 127.084 -1.692 RESID 10 (V): HA 3.969 4.211 -0.242 RESID 10 (V): CA 65.188 62.759 2.429 RESID 10 (V): CB 31.372 32.021 -0.649 RESID 11 (S): N 125.798 125.401 0.397 RESID 11 (S): HA 4.592 4.777 -0.185 RESID 11 (S): CA 58.350 57.655 0.695 RESID 11 (S): CB 64.580 64.378 0.202 RESID 12 (Q): N 123.552 120.090 3.462 RESID 12 (Q): HA 4.359 4.376 -0.017 RESID 12 (Q): CA 55.787 55.870 -0.083 RESID 12 (Q): CB 31.617 29.177 2.440 RESID 13 (E): N 126.494 123.067 3.427 RESID 13 (E): CB 28.890 30.421 -1.531 RESID 14 (P): HA 4.109 4.064 0.045 RESID 14 (P): CA 60.956 62.387 -1.431 RESID 14 (P): CB 32.958 31.795 1.163 RESID 15 (K): N 120.326 121.816 -1.490 RESID 15 (K): HA 3.874 4.347 -0.473 RESID 15 (K): CA 58.765 57.555 1.210 RESID 15 (K): CB 32.411 33.685 -1.274 RESID 16 (K): N 124.935 119.905 5.030 RESID 16 (K): HA 4.849 3.797 1.052 RESID 16 (K): CA 56.392 57.167 -0.775 RESID 16 (K): CB 34.892 30.544 4.348 RESID 17 (D): N 119.940 117.168 2.772 RESID 17 (D): HA 5.212 5.375 -0.163 RESID 17 (D): CA 53.570 52.452 1.118 RESID 17 (D): CB 42.435 43.377 -0.942 RESID 18 (Y): N 121.043 124.762 -3.719 RESID 18 (Y): HA 4.618 5.333 -0.715 RESID 18 (Y): CA 58.053 56.118 1.935 RESID 18 (Y): CB 43.339 41.862 1.477 RESID 19 (L): N 124.290 127.536 -3.246 RESID 19 (L): HA 5.247 4.573 0.674 RESID 19 (L): CA 52.699 53.426 -0.727 RESID 19 (L): CB 44.091 41.916 2.175 RESID 20 (V): N 119.067 124.338 -5.271 RESID 20 (V): HA 3.641 3.996 -0.355 RESID 20 (V): CA 63.874 63.303 0.571 RESID 20 (V): CB 32.187 31.382 0.805 RESID 21 (G): N 115.330 114.305 1.025 RESID 21 (G): CA 44.467 46.800 -2.333 RESID 22 (D): N 124.099 118.154 5.945 RESID 22 (D): HA 4.609 4.878 -0.269 RESID 22 (D): CA 55.337 54.790 0.547 RESID 22 (D): CB 41.916 43.123 -1.207 RESID 23 (S): N 116.410 109.205 7.205 RESID 23 (S): HA 4.592 4.899 -0.307 RESID 23 (S): CA 57.629 57.697 -0.068 RESID 23 (S): CB 63.960 65.520 -1.560 RESID 24 (L): N 121.276 121.251 0.025 RESID 24 (L): HA 4.255 4.722 -0.467 RESID 24 (L): CA 55.291 54.527 0.764 RESID 24 (L): CB 42.211 43.066 -0.855 RESID 25 (D): N 119.231 125.424 -6.193 RESID 25 (D): HA 4.577 4.716 -0.139 RESID 25 (D): CA 53.549 52.566 0.983 RESID 25 (D): CB 38.818 40.476 -1.658 RESID 26 (L): N 121.168 125.828 -4.660 RESID 26 (L): HA 4.350 4.226 0.124 RESID 26 (L): CA 53.656 53.624 0.032 RESID 26 (L): CB 41.115 40.156 0.959 RESID 27 (S): N 116.003 120.297 -4.294 RESID 27 (S): HA 3.929 4.702 -0.773 RESID 27 (S): CB 62.930 63.957 -1.027 RESID 28 (E): N 120.215 119.064 1.151 RESID 28 (E): HA 4.278 4.355 -0.077 RESID 28 (E): CA 55.780 56.630 -0.850 RESID 28 (E): CB 30.549 30.338 0.211 RESID 29 (G): N 105.496 107.915 -2.419 RESID 29 (G): CA 44.378 45.874 -1.496 RESID 30 (R): N 126.357 121.146 5.211 RESID 30 (R): HA 5.314 5.295 0.019 RESID 30 (R): CA 54.363 53.842 0.521 RESID 30 (R): CB 34.338 34.053 0.285 RESID 31 (F): N 119.500 116.904 2.596 RESID 31 (F): HA 5.475 5.648 -0.173 RESID 31 (F): CA 55.395 54.817 0.578 RESID 31 (F): CB 41.670 42.354 -0.684 RESID 32 (A): N 123.554 122.656 0.898 RESID 32 (A): HA 5.001 5.185 -0.184 RESID 32 (A): CA 50.076 50.129 -0.053 RESID 32 (A): CB 21.889 20.973 0.916 RESID 33 (V): N 123.669 123.010 0.659 RESID 33 (V): HA 4.282 4.918 -0.636 RESID 33 (V): CA 61.007 59.637 1.370 RESID 33 (V): CB 33.214 34.288 -1.074 RESID 34 (A): N 129.295 129.788 -0.493 RESID 34 (A): HA 4.900 5.329 -0.429 RESID 34 (A): CA 50.789 49.881 0.908 RESID 34 (A): CB 20.298 20.445 -0.147 RESID 35 (Y): N 120.004 123.102 -3.098 RESID 35 (Y): HA 5.424 4.805 0.619 RESID 35 (Y): CA 57.622 58.472 -0.850 RESID 35 (Y): CB 42.266 39.165 3.101 RESID 36 (S): N 115.138 117.915 -2.777 RESID 36 (S): HA 4.191 4.331 -0.140 RESID 36 (S): CA 60.453 61.031 -0.578 RESID 36 (S): CB 62.995 63.040 -0.045 RESID 37 (N): N 121.102 117.572 3.530 RESID 37 (N): HA 4.873 4.881 -0.008 RESID 37 (N): CA 51.967 52.878 -0.911 RESID 37 (N): CB 37.153 38.646 -1.493 RESID 38 (D): N 113.921 116.254 -2.333 RESID 38 (D): HA 4.494 4.208 0.286 RESID 38 (D): CA 55.746 55.377 0.369 RESID 38 (D): CB 38.813 38.897 -0.084 RESID 39 (T): N 105.317 110.895 -5.578 RESID 39 (T): HA 4.707 5.138 -0.431 RESID 39 (T): CA 60.356 60.216 0.140 RESID 39 (T): CB 73.277 72.344 0.933 RESID 40 (M): N 119.201 122.795 -3.594 RESID 40 (M): HA 5.750 5.460 0.290 RESID 40 (M): CA 53.909 54.540 -0.631 RESID 40 (M): CB 35.892 36.844 -0.952 RESID 41 (E): N 121.387 122.954 -1.567 RESID 41 (E): HA 4.639 5.083 -0.444 RESID 41 (E): CA 54.744 54.711 0.033 RESID 41 (E): CB 34.662 33.329 1.333 RESID 42 (E): N 125.928 123.605 2.323 RESID 42 (E): HA 4.823 4.961 -0.138 RESID 42 (E): CA 55.646 54.452 1.194 RESID 42 (E): CB 31.892 32.804 -0.912 RESID 43 (H): N 121.991 119.225 2.766 RESID 43 (H): HA 4.402 4.813 -0.411 RESID 43 (H): CA 54.297 54.713 -0.416 RESID 43 (H): CB 33.370 34.030 -0.660 RESID 44 (S): N 115.014 116.588 -1.574 RESID 44 (S): HA 5.092 5.102 -0.010 RESID 44 (S): CA 57.312 56.352 0.960 RESID 44 (S): CB 63.984 65.957 -1.973 RESID 45 (F): N 124.570 121.537 3.033 RESID 45 (F): HA 4.426 4.235 0.191 RESID 45 (F): CA 58.951 58.640 0.311 RESID 45 (F): CB 38.791 38.179 0.612 RESID 46 (T): N 103.526 110.306 -6.780 RESID 46 (T): HA 4.385 4.364 0.021 RESID 46 (T): CA 60.783 62.392 -1.609 RESID 46 (T): CB 68.682 69.875 -1.193 RESID 47 (D): N 123.380 120.893 2.487 RESID 47 (D): HA 4.562 4.534 0.028 RESID 47 (D): CA 54.888 54.185 0.703 RESID 47 (D): CB 41.133 41.897 -0.764 RESID 48 (E): N 121.226 124.325 -3.099 RESID 48 (E): HA 4.133 4.647 -0.514 RESID 48 (E): CA 57.931 56.298 1.633 RESID 48 (E): CB 29.656 29.994 -0.338 RESID 49 (G): N 112.660 109.088 3.572 RESID 49 (G): CA 44.945 46.438 -1.493 RESID 50 (V): N 121.672 120.329 1.343 RESID 50 (V): HA 4.582 4.473 0.109 RESID 50 (V): CA 62.821 60.713 2.108 RESID 50 (V): CB 32.034 34.069 -2.035 RESID 51 (E): N 127.946 127.157 0.789 RESID 51 (E): HA 4.819 5.121 -0.302 RESID 51 (E): CA 54.887 54.812 0.075 RESID 51 (E): CB 33.371 32.466 0.905 RESID 52 (I): N 126.322 126.483 -0.161 RESID 52 (I): HA 5.297 5.190 0.107 RESID 52 (I): CA 58.578 60.448 -1.870 RESID 52 (I): CB 38.247 39.013 -0.766 RESID 53 (S): N 123.595 121.543 2.052 RESID 53 (S): HA 4.991 5.291 -0.300 RESID 53 (S): CA 56.927 56.273 0.654 RESID 53 (S): CB 66.893 66.628 0.265 RESID 54 (G): N 105.464 114.408 -8.944 RESID 54 (G): CA 45.100 45.322 -0.222 RESID 55 (Y): N 120.601 119.974 0.627 RESID 55 (Y): HA 4.634 4.552 0.082 RESID 55 (Y): CA 57.249 58.003 -0.754 RESID 55 (Y): CB 39.300 39.799 -0.499 RESID 56 (D): N 130.756 122.512 8.244 RESID 56 (D): HA 4.335 4.833 -0.498 RESID 56 (D): CA 51.930 53.236 -1.306 RESID 56 (D): CB 42.104 42.689 -0.585 RESID 57 (A): N 127.595 125.585 2.010 RESID 57 (A): HA 3.607 4.314 -0.707 RESID 57 (A): CA 53.247 52.345 0.902 RESID 57 (A): CB 18.894 19.194 -0.300 RESID 58 (Q): N 110.353 116.554 -6.201 RESID 58 (Q): HA 4.218 4.487 -0.269 RESID 58 (Q): CA 54.232 57.181 -2.949 RESID 58 (Q): CB 28.541 30.941 -2.400 RESID 59 (K): N 123.829 119.697 4.132 RESID 59 (K): HA 4.368 3.942 0.426 RESID 59 (K): CA 54.732 59.200 -4.468 RESID 59 (K): CB 33.957 32.198 1.759 RESID 60 (T): N 112.254 113.298 -1.044 RESID 60 (T): HA 4.001 4.233 -0.232 RESID 60 (T): CA 61.257 62.043 -0.786 RESID 60 (T): CB 70.454 68.658 1.796 RESID 61 (G): N 109.109 110.446 -1.337 RESID 61 (G): CA 43.658 45.601 -1.943 RESID 62 (R): N 121.246 121.042 0.204 RESID 62 (R): HA 4.885 4.663 0.222 RESID 62 (R): CA 55.919 55.000 0.919 RESID 62 (R): CB 30.711 30.593 0.118 RESID 63 (Q): N 127.355 121.299 6.056 RESID 63 (Q): HA 4.599 5.050 -0.451 RESID 63 (Q): CA 55.406 54.035 1.371 RESID 63 (Q): CB 31.825 32.240 -0.415 RESID 64 (T): N 120.262 121.060 -0.798 RESID 64 (T): HA 4.747 4.705 0.042 RESID 64 (T): CA 62.257 62.205 0.052 RESID 64 (T): CB 69.384 70.291 -0.907 RESID 65 (L): N 103.173 124.498 -21.325 RESID 65 (L): HA 4.624 5.067 -0.443 RESID 65 (L): CA 52.864 53.919 -1.055 RESID 65 (L): CB 41.356 46.154 -4.798 RESID 66 (T): N 113.554 120.925 -7.371 RESID 66 (T): HA 4.582 5.003 -0.421 RESID 66 (T): CA 61.901 61.920 -0.019 RESID 66 (T): CB 71.071 71.173 -0.102 RESID 67 (L): N 131.077 125.264 5.813 RESID 67 (L): HA 5.493 5.135 0.358 RESID 67 (L): CA 54.817 53.720 1.097 RESID 67 (L): CB 42.984 42.711 0.273 RESID 68 (H): N 123.965 123.308 0.657 RESID 68 (H): HA 5.185 5.024 0.161 RESID 68 (H): CA 53.601 53.897 -0.296 RESID 68 (H): CB 30.628 30.671 -0.043 RESID 69 (Y): N 122.897 121.606 1.291 RESID 69 (Y): HA 4.516 5.409 -0.893 RESID 69 (Y): CA 58.797 55.070 3.727 RESID 69 (Y): CB 41.373 41.295 0.078 RESID 70 (Q): N 125.281 121.604 3.677 RESID 70 (Q): HA 3.530 3.837 -0.307 RESID 70 (Q): CA 56.551 58.113 -1.562 RESID 70 (Q): CB 26.259 28.407 -2.148 RESID 71 (G): N 103.587 112.829 -9.242 RESID 71 (G): CA 45.478 45.512 -0.034 RESID 72 (H): N 121.081 118.655 2.426 RESID 72 (H): HA 4.593 4.725 -0.132 RESID 72 (H): CA 55.428 54.813 0.615 RESID 72 (H): CB 32.707 31.212 1.495 RESID 73 (E): N 118.675 117.651 1.024 RESID 73 (E): HA 5.666 4.799 0.867 RESID 73 (E): CA 54.636 54.648 -0.012 RESID 73 (E): CB 33.790 33.526 0.264 RESID 74 (V): N 118.850 121.951 -3.101 RESID 74 (V): HA 4.463 4.913 -0.450 RESID 74 (V): CA 61.108 60.129 0.979 RESID 74 (V): CB 34.148 35.917 -1.769 RESID 75 (S): N 122.027 118.767 3.260 RESID 75 (S): HA 5.780 5.793 -0.013 RESID 75 (S): CA 57.732 55.821 1.911 RESID 75 (S): CB 66.037 65.951 0.086 RESID 76 (F): N 118.193 120.024 -1.831 RESID 76 (F): HA 4.863 5.119 -0.256 RESID 76 (F): CA 56.673 56.593 0.080 RESID 76 (F): CB 40.279 44.429 -4.150 RESID 77 (D): N 120.491 120.125 0.366 RESID 77 (D): HA 5.806 5.608 0.198 RESID 77 (D): CA 53.073 52.704 0.369 RESID 77 (D): CB 42.741 44.726 -1.985 RESID 78 (V): N 110.657 120.768 -10.111 RESID 78 (V): HA 5.047 5.344 -0.297 RESID 78 (V): CA 59.053 59.636 -0.583 RESID 78 (V): CB 35.283 34.673 0.610 RESID 79 (L): N 122.939 128.537 -5.598 RESID 79 (L): HA 4.949 5.232 -0.283 RESID 79 (L): CA 54.177 53.251 0.926 RESID 79 (L): CB 45.105 45.526 -0.421 RESID 80 (V): N 126.472 127.086 -0.614 RESID 80 (V): HA 4.715 5.120 -0.405 RESID 80 (V): CA 61.147 60.369 0.778 RESID 80 (V): CB 32.895 33.951 -1.056 RESID 81 (S): N 126.279 121.831 4.448 RESID 81 (S): CA 56.939 55.260 1.679 RESID 81 (S): CB 63.402 64.842 -1.440 RESID 82 (P): HA 4.505 4.547 -0.042 RESID 82 (P): CA 62.559 62.975 -0.416 RESID 82 (P): CB 32.346 32.300 0.046 RESID 83 (K): N 120.496 118.771 1.725 RESID 83 (K): HA 4.201 4.289 -0.088 RESID 83 (K): CA 56.594 56.158 0.436 RESID 83 (K): CB 33.495 32.820 0.675 RESID 84 (A): N 126.301 123.196 3.105 RESID 84 (A): HA 4.242 4.724 -0.482 RESID 84 (A): CA 52.163 51.251 0.912 RESID 84 (A): CB 19.155 19.105 0.050 RESID 85 (A): N 121.954 120.951 1.003 RESID 85 (A): HA 4.234 4.659 -0.425 RESID 85 (A): CA 52.147 50.508 1.639 RESID 85 (A): CB 19.355 21.457 -2.102 RESID 86 (L): N 124.450 111.907 12.543 RESID 87 (N): HA 4.871 5.570 -0.699 RESID 87 (N): CA 53.032 51.838 1.194 RESID 87 (N): CB 41.153 41.215 -0.062 RESID 88 (D): N 123.652 119.470 4.182 RESID 88 (D): HA 4.509 5.001 -0.492 RESID 88 (D): CA 54.734 53.139 1.595 RESID 88 (D): CB 41.045 43.628 -2.583 N HA C CA CB H RESID 2 (P): 9999.999 -0.178 9999.999 0.113 -0.232 9999.999 RESID 3 (K): 9999.999 -0.797 9999.999 1.446 -1.840 9999.999 RESID 4 (T): 9999.999 -0.508 9999.999 0.750 -0.168 9999.999 RESID 5 (I): 9999.999 -0.430 9999.999 2.716 0.211 9999.999 RESID 6 (L): 9999.999 -0.156 9999.999 -0.571 -2.564 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.266 9999.999 9999.999 RESID 8 (I): 9999.999 0.332 9999.999 0.216 -0.079 9999.999 RESID 9 (E): 9999.999 -0.394 9999.999 -0.143 0.715 9999.999 RESID 10 (V): 9999.999 -0.242 9999.999 2.429 -0.649 9999.999 RESID 11 (S): 9999.999 -0.185 9999.999 0.695 0.202 9999.999 RESID 12 (Q): 9999.999 -0.017 9999.999 -0.083 2.440 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.531 9999.999 RESID 14 (P): 9999.999 0.045 9999.999 -1.431 1.163 9999.999 RESID 15 (K): 9999.999 -0.473 9999.999 1.210 -1.274 9999.999 RESID 16 (K): 9999.999 1.052 9999.999 -0.775 4.348 9999.999 RESID 17 (D): 9999.999 -0.163 9999.999 1.118 -0.942 9999.999 RESID 18 (Y): 9999.999 -0.715 9999.999 1.935 1.477 9999.999 RESID 19 (L): 9999.999 0.674 9999.999 -0.727 2.175 9999.999 RESID 20 (V): 9999.999 -0.355 9999.999 0.571 0.805 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -2.333 9999.999 9999.999 RESID 22 (D): 9999.999 -0.269 9999.999 0.547 -1.207 9999.999 RESID 23 (S): 9999.999 -0.307 9999.999 -0.068 -1.560 9999.999 RESID 24 (L): 9999.999 -0.467 9999.999 0.764 -0.855 9999.999 RESID 25 (D): 9999.999 -0.139 9999.999 0.983 -1.658 9999.999 RESID 26 (L): 9999.999 0.124 9999.999 0.032 0.959 9999.999 RESID 27 (S): 9999.999 -0.773 9999.999 9999.999 -1.027 9999.999 RESID 28 (E): 9999.999 -0.077 9999.999 -0.850 0.211 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.496 9999.999 9999.999 RESID 30 (R): 9999.999 0.019 9999.999 0.521 0.285 9999.999 RESID 31 (F): 9999.999 -0.173 9999.999 0.578 -0.684 9999.999 RESID 32 (A): 9999.999 -0.184 9999.999 -0.053 0.916 9999.999 RESID 33 (V): 9999.999 -0.636 9999.999 1.370 -1.074 9999.999 RESID 34 (A): 9999.999 -0.429 9999.999 0.908 -0.147 9999.999 RESID 35 (Y): 9999.999 0.619 9999.999 -0.850 3.101 9999.999 RESID 36 (S): 9999.999 -0.140 9999.999 -0.578 -0.045 9999.999 RESID 37 (N): 9999.999 -0.008 9999.999 -0.911 -1.493 9999.999 RESID 38 (D): 9999.999 0.286 9999.999 0.369 -0.084 9999.999 RESID 39 (T): 9999.999 -0.431 9999.999 0.140 0.933 9999.999 RESID 40 (M): 9999.999 0.290 9999.999 -0.631 -0.952 9999.999 RESID 41 (E): 9999.999 -0.444 9999.999 0.033 1.333 9999.999 RESID 42 (E): 9999.999 -0.138 9999.999 1.194 -0.912 9999.999 RESID 43 (H): 9999.999 -0.411 9999.999 -0.416 -0.660 9999.999 RESID 44 (S): 9999.999 -0.010 9999.999 0.960 -1.973 9999.999 RESID 45 (F): 9999.999 0.191 9999.999 0.311 0.612 9999.999 RESID 46 (T): 9999.999 0.021 9999.999 -1.609 -1.193 9999.999 RESID 47 (D): 9999.999 0.028 9999.999 0.703 -0.764 9999.999 RESID 48 (E): 9999.999 -0.514 9999.999 1.633 -0.338 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -1.493 9999.999 9999.999 RESID 50 (V): 9999.999 0.109 9999.999 2.108 -2.035 9999.999 RESID 51 (E): 9999.999 -0.302 9999.999 0.075 0.905 9999.999 RESID 52 (I): 9999.999 0.107 9999.999 -1.870 -0.766 9999.999 RESID 53 (S): 9999.999 -0.300 9999.999 0.654 0.265 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.222 9999.999 9999.999 RESID 55 (Y): 9999.999 0.082 9999.999 -0.754 -0.499 9999.999 RESID 56 (D): 9999.999 -0.498 9999.999 -1.306 -0.585 9999.999 RESID 57 (A): 9999.999 -0.707 9999.999 0.902 -0.300 9999.999 RESID 58 (Q): 9999.999 -0.269 9999.999 -2.949 -2.400 9999.999 RESID 59 (K): 9999.999 0.426 9999.999 -4.468 1.759 9999.999 RESID 60 (T): 9999.999 -0.232 9999.999 -0.786 1.796 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.943 9999.999 9999.999 RESID 62 (R): 9999.999 0.222 9999.999 0.919 0.118 9999.999 RESID 63 (Q): 9999.999 -0.451 9999.999 1.371 -0.415 9999.999 RESID 64 (T): 9999.999 0.042 9999.999 0.052 -0.907 9999.999 RESID 65 (L): 9999.999 -0.443 9999.999 -1.055 -4.798 9999.999 RESID 66 (T): 9999.999 -0.421 9999.999 -0.019 -0.102 9999.999 RESID 67 (L): 9999.999 0.358 9999.999 1.097 0.273 9999.999 RESID 68 (H): 9999.999 0.161 9999.999 -0.296 -0.043 9999.999 RESID 69 (Y): 9999.999 -0.893 9999.999 3.727 0.078 9999.999 RESID 70 (Q): 9999.999 -0.307 9999.999 -1.562 -2.148 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 -0.034 9999.999 9999.999 RESID 72 (H): 9999.999 -0.132 9999.999 0.615 1.495 9999.999 RESID 73 (E): 9999.999 0.867 9999.999 -0.012 0.264 9999.999 RESID 74 (V): 9999.999 -0.450 9999.999 0.979 -1.769 9999.999 RESID 75 (S): 9999.999 -0.013 9999.999 1.911 0.086 9999.999 RESID 76 (F): 9999.999 -0.256 9999.999 0.080 -4.150 9999.999 RESID 77 (D): 9999.999 0.198 9999.999 0.369 -1.985 9999.999 RESID 78 (V): 9999.999 -0.297 9999.999 -0.583 0.610 9999.999 RESID 79 (L): 9999.999 -0.283 9999.999 0.926 -0.421 9999.999 RESID 80 (V): 9999.999 -0.405 9999.999 0.778 -1.056 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.679 -1.440 9999.999 RESID 82 (P): 9999.999 -0.042 9999.999 -0.416 0.046 9999.999 RESID 83 (K): 9999.999 -0.088 9999.999 0.436 0.675 9999.999 RESID 84 (A): 9999.999 -0.482 9999.999 0.912 0.050 9999.999 RESID 85 (A): 9999.999 -0.425 9999.999 1.639 -2.102 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.699 9999.999 1.194 -0.062 9999.999 RESID 88 (D): 9999.999 -0.492 9999.999 1.595 -2.583 9999.999 RMS(OBS, PRED) for N (n=83): 4.96141 ppm Std.dev. of prediction error for HA: 0.422451 ppm Average of prediction error for HA: 0.191595 (> 3*0.422451/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.464307 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.28519 ppm RMS(OBS, PRED) for CB (n=79): 1.49238 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 7: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.497 -0.071 RESID 2 (P): CA 63.053 62.786 0.267 RESID 2 (P): CB 32.185 32.465 -0.280 RESID 3 (K): N 122.412 122.025 0.387 RESID 3 (K): HA 4.208 4.713 -0.505 RESID 3 (K): CA 56.095 55.503 0.592 RESID 3 (K): CB 33.225 33.270 -0.045 RESID 4 (T): N 117.267 117.723 -0.456 RESID 4 (T): HA 4.712 5.273 -0.561 RESID 4 (T): CA 60.400 59.361 1.039 RESID 4 (T): CB 71.286 71.507 -0.221 RESID 5 (I): N 124.469 124.207 0.262 RESID 5 (I): HA 3.759 4.296 -0.537 RESID 5 (I): CA 62.707 61.323 1.384 RESID 5 (I): CB 39.064 39.170 -0.106 RESID 6 (L): N 127.416 121.705 5.711 RESID 6 (L): HA 4.356 3.849 0.507 RESID 6 (L): CA 55.221 56.287 -1.066 RESID 6 (L): CB 42.775 39.774 3.001 RESID 7 (G): N 105.743 106.846 -1.103 RESID 7 (G): CA 44.877 44.724 0.153 RESID 8 (I): N 113.109 124.673 -11.564 RESID 8 (I): HA 5.444 5.159 0.285 RESID 8 (I): CA 59.305 59.036 0.269 RESID 8 (I): CB 42.148 42.131 0.017 RESID 9 (E): N 119.502 128.313 -8.811 RESID 9 (E): HA 4.767 5.076 -0.309 RESID 9 (E): CA 54.474 54.337 0.137 RESID 9 (E): CB 33.785 32.780 1.005 RESID 10 (V): N 125.392 126.528 -1.136 RESID 10 (V): HA 3.969 4.115 -0.146 RESID 10 (V): CA 65.188 62.898 2.290 RESID 10 (V): CB 31.372 31.507 -0.135 RESID 11 (S): N 125.798 125.513 0.285 RESID 11 (S): HA 4.592 4.732 -0.140 RESID 11 (S): CA 58.350 57.012 1.338 RESID 11 (S): CB 64.580 63.991 0.589 RESID 12 (Q): N 123.552 119.482 4.070 RESID 12 (Q): HA 4.359 4.450 -0.091 RESID 12 (Q): CA 55.787 55.834 -0.047 RESID 12 (Q): CB 31.617 29.102 2.515 RESID 13 (E): N 126.494 123.331 3.163 RESID 13 (E): CB 28.890 30.570 -1.680 RESID 14 (P): HA 4.109 4.764 -0.655 RESID 14 (P): CA 60.956 62.645 -1.689 RESID 14 (P): CB 32.958 31.758 1.200 RESID 15 (K): N 120.326 121.829 -1.503 RESID 15 (K): HA 3.874 4.376 -0.502 RESID 15 (K): CA 58.765 57.662 1.103 RESID 15 (K): CB 32.411 33.899 -1.488 RESID 16 (K): N 124.935 119.512 5.423 RESID 16 (K): HA 4.849 3.753 1.096 RESID 16 (K): CA 56.392 57.241 -0.849 RESID 16 (K): CB 34.892 29.749 5.143 RESID 17 (D): N 119.940 118.860 1.080 RESID 17 (D): HA 5.212 5.421 -0.209 RESID 17 (D): CA 53.570 53.099 0.471 RESID 17 (D): CB 42.435 44.199 -1.764 RESID 18 (Y): N 121.043 124.429 -3.386 RESID 18 (Y): HA 4.618 5.022 -0.404 RESID 18 (Y): CA 58.053 57.063 0.990 RESID 18 (Y): CB 43.339 43.438 -0.099 RESID 19 (L): N 124.290 124.253 0.037 RESID 19 (L): HA 5.247 4.731 0.516 RESID 19 (L): CA 52.699 54.788 -2.089 RESID 19 (L): CB 44.091 43.356 0.735 RESID 20 (V): N 119.067 126.619 -7.552 RESID 20 (V): HA 3.641 3.550 0.091 RESID 20 (V): CA 63.874 65.339 -1.465 RESID 20 (V): CB 32.187 31.518 0.669 RESID 21 (G): N 115.330 114.768 0.562 RESID 21 (G): CA 44.467 45.550 -1.083 RESID 22 (D): N 124.099 119.231 4.868 RESID 22 (D): HA 4.609 4.887 -0.278 RESID 22 (D): CA 55.337 55.253 0.084 RESID 22 (D): CB 41.916 41.434 0.482 RESID 23 (S): N 116.410 109.053 7.357 RESID 23 (S): HA 4.592 4.838 -0.246 RESID 23 (S): CA 57.629 57.837 -0.208 RESID 23 (S): CB 63.960 64.917 -0.957 RESID 24 (L): N 121.276 122.469 -1.193 RESID 24 (L): HA 4.255 3.976 0.279 RESID 24 (L): CA 55.291 56.880 -1.589 RESID 24 (L): CB 42.211 40.535 1.676 RESID 25 (D): N 119.231 119.070 0.161 RESID 25 (D): HA 4.577 5.443 -0.866 RESID 25 (D): CA 53.549 52.957 0.592 RESID 25 (D): CB 38.818 43.209 -4.391 RESID 26 (L): N 121.168 124.353 -3.185 RESID 26 (L): HA 4.350 4.460 -0.110 RESID 26 (L): CA 53.656 54.833 -1.177 RESID 26 (L): CB 41.115 43.787 -2.672 RESID 27 (S): N 116.003 119.674 -3.671 RESID 27 (S): HA 3.929 4.957 -1.028 RESID 27 (S): CB 62.930 64.540 -1.610 RESID 28 (E): N 120.215 120.349 -0.134 RESID 28 (E): HA 4.278 4.149 0.129 RESID 28 (E): CA 55.780 58.887 -3.107 RESID 28 (E): CB 30.549 29.560 0.989 RESID 29 (G): N 105.496 107.907 -2.411 RESID 29 (G): CA 44.378 46.887 -2.509 RESID 30 (R): N 126.357 120.576 5.781 RESID 30 (R): HA 5.314 4.976 0.338 RESID 30 (R): CA 54.363 54.169 0.194 RESID 30 (R): CB 34.338 33.408 0.930 RESID 31 (F): N 119.500 116.792 2.708 RESID 31 (F): HA 5.475 5.689 -0.214 RESID 31 (F): CA 55.395 54.821 0.574 RESID 31 (F): CB 41.670 42.261 -0.591 RESID 32 (A): N 123.554 122.736 0.818 RESID 32 (A): HA 5.001 5.239 -0.238 RESID 32 (A): CA 50.076 50.207 -0.131 RESID 32 (A): CB 21.889 20.863 1.026 RESID 33 (V): N 123.669 123.452 0.217 RESID 33 (V): HA 4.282 4.843 -0.561 RESID 33 (V): CA 61.007 59.690 1.317 RESID 33 (V): CB 33.214 34.090 -0.876 RESID 34 (A): N 129.295 131.113 -1.818 RESID 34 (A): HA 4.900 5.171 -0.271 RESID 34 (A): CA 50.789 49.739 1.050 RESID 34 (A): CB 20.298 21.639 -1.341 RESID 35 (Y): N 120.004 119.956 0.048 RESID 35 (Y): HA 5.424 5.051 0.373 RESID 35 (Y): CA 57.622 56.336 1.286 RESID 35 (Y): CB 42.266 41.652 0.614 RESID 36 (S): N 115.138 117.860 -2.722 RESID 36 (S): HA 4.191 4.431 -0.240 RESID 36 (S): CA 60.453 60.082 0.371 RESID 36 (S): CB 62.995 63.234 -0.239 RESID 37 (N): N 121.102 118.881 2.221 RESID 37 (N): HA 4.873 4.945 -0.072 RESID 37 (N): CA 51.967 52.099 -0.132 RESID 37 (N): CB 37.153 38.406 -1.253 RESID 38 (D): N 113.921 119.420 -5.499 RESID 38 (D): HA 4.494 4.312 0.182 RESID 38 (D): CA 55.746 54.907 0.839 RESID 38 (D): CB 38.813 39.407 -0.594 RESID 39 (T): N 105.317 108.750 -3.433 RESID 39 (T): HA 4.707 5.163 -0.456 RESID 39 (T): CA 60.356 60.698 -0.342 RESID 39 (T): CB 73.277 71.555 1.722 RESID 40 (M): N 119.201 122.112 -2.911 RESID 40 (M): HA 5.750 5.329 0.421 RESID 40 (M): CA 53.909 53.944 -0.035 RESID 40 (M): CB 35.892 37.065 -1.173 RESID 41 (E): N 121.387 122.549 -1.162 RESID 41 (E): HA 4.639 5.137 -0.498 RESID 41 (E): CA 54.744 54.724 0.020 RESID 41 (E): CB 34.662 33.649 1.013 RESID 42 (E): N 125.928 123.877 2.051 RESID 42 (E): HA 4.823 5.049 -0.226 RESID 42 (E): CA 55.646 54.932 0.714 RESID 42 (E): CB 31.892 31.910 -0.018 RESID 43 (H): N 121.991 120.358 1.633 RESID 43 (H): HA 4.402 4.732 -0.330 RESID 43 (H): CA 54.297 54.648 -0.351 RESID 43 (H): CB 33.370 33.612 -0.242 RESID 44 (S): N 115.014 116.035 -1.021 RESID 44 (S): HA 5.092 4.849 0.243 RESID 44 (S): CA 57.312 56.466 0.846 RESID 44 (S): CB 63.984 65.197 -1.213 RESID 45 (F): N 124.570 122.656 1.914 RESID 45 (F): HA 4.426 4.159 0.267 RESID 45 (F): CA 58.951 58.752 0.199 RESID 45 (F): CB 38.791 37.271 1.520 RESID 46 (T): N 103.526 109.529 -6.003 RESID 46 (T): HA 4.385 4.305 0.080 RESID 46 (T): CA 60.783 61.961 -1.178 RESID 46 (T): CB 68.682 70.558 -1.876 RESID 47 (D): N 123.380 120.997 2.383 RESID 47 (D): HA 4.562 4.705 -0.143 RESID 47 (D): CA 54.888 54.035 0.853 RESID 47 (D): CB 41.133 40.967 0.166 RESID 48 (E): N 121.226 115.870 5.356 RESID 48 (E): HA 4.133 4.118 0.015 RESID 48 (E): CA 57.931 57.811 0.120 RESID 48 (E): CB 29.656 26.769 2.887 RESID 49 (G): N 112.660 107.577 5.083 RESID 49 (G): CA 44.945 47.637 -2.692 RESID 50 (V): N 121.672 115.627 6.045 RESID 50 (V): HA 4.582 4.758 -0.176 RESID 50 (V): CA 62.821 59.800 3.021 RESID 50 (V): CB 32.034 33.942 -1.908 RESID 51 (E): N 127.946 122.975 4.971 RESID 51 (E): HA 4.819 4.962 -0.143 RESID 51 (E): CA 54.887 55.678 -0.791 RESID 51 (E): CB 33.371 31.222 2.149 RESID 52 (I): N 126.322 126.593 -0.271 RESID 52 (I): HA 5.297 4.935 0.362 RESID 52 (I): CA 58.578 60.359 -1.781 RESID 52 (I): CB 38.247 39.742 -1.495 RESID 53 (S): N 123.595 120.771 2.824 RESID 53 (S): HA 4.991 4.966 0.025 RESID 53 (S): CA 56.927 56.930 -0.003 RESID 53 (S): CB 66.893 66.624 0.269 RESID 54 (G): N 105.464 114.690 -9.226 RESID 54 (G): CA 45.100 45.213 -0.113 RESID 55 (Y): N 120.601 119.953 0.648 RESID 55 (Y): HA 4.634 4.525 0.109 RESID 55 (Y): CA 57.249 58.069 -0.820 RESID 55 (Y): CB 39.300 39.482 -0.182 RESID 56 (D): N 130.756 122.082 8.674 RESID 56 (D): HA 4.335 4.899 -0.564 RESID 56 (D): CA 51.930 54.132 -2.202 RESID 56 (D): CB 42.104 41.187 0.917 RESID 57 (A): N 127.595 128.380 -0.785 RESID 57 (A): HA 3.607 4.206 -0.599 RESID 57 (A): CA 53.247 53.569 -0.322 RESID 57 (A): CB 18.894 18.559 0.335 RESID 58 (Q): N 110.353 119.551 -9.198 RESID 58 (Q): HA 4.218 3.902 0.316 RESID 58 (Q): CA 54.232 57.042 -2.810 RESID 58 (Q): CB 28.541 26.233 2.308 RESID 59 (K): N 123.829 118.023 5.806 RESID 59 (K): HA 4.368 4.480 -0.112 RESID 59 (K): CA 54.732 56.333 -1.601 RESID 59 (K): CB 33.957 33.140 0.817 RESID 60 (T): N 112.254 116.158 -3.904 RESID 60 (T): HA 4.001 4.933 -0.932 RESID 60 (T): CA 61.257 60.263 0.994 RESID 60 (T): CB 70.454 70.831 -0.377 RESID 61 (G): N 109.109 108.986 0.123 RESID 61 (G): CA 43.658 45.461 -1.803 RESID 62 (R): N 121.246 121.268 -0.022 RESID 62 (R): HA 4.885 4.662 0.223 RESID 62 (R): CA 55.919 55.517 0.402 RESID 62 (R): CB 30.711 30.393 0.318 RESID 63 (Q): N 127.355 124.217 3.138 RESID 63 (Q): HA 4.599 5.131 -0.532 RESID 63 (Q): CA 55.406 54.084 1.322 RESID 63 (Q): CB 31.825 32.305 -0.480 RESID 64 (T): N 120.262 115.930 4.332 RESID 64 (T): HA 4.747 4.704 0.043 RESID 64 (T): CA 62.257 61.474 0.783 RESID 64 (T): CB 69.384 69.948 -0.564 RESID 65 (L): N 103.173 124.287 -21.114 RESID 65 (L): HA 4.624 5.202 -0.578 RESID 65 (L): CA 52.864 53.651 -0.787 RESID 65 (L): CB 41.356 46.056 -4.700 RESID 66 (T): N 113.554 121.327 -7.773 RESID 66 (T): HA 4.582 4.703 -0.121 RESID 66 (T): CA 61.901 61.790 0.111 RESID 66 (T): CB 71.071 71.250 -0.179 RESID 67 (L): N 131.077 125.114 5.963 RESID 67 (L): HA 5.493 5.260 0.233 RESID 67 (L): CA 54.817 53.484 1.333 RESID 67 (L): CB 42.984 42.840 0.144 RESID 68 (H): N 123.965 121.217 2.748 RESID 68 (H): HA 5.185 5.203 -0.018 RESID 68 (H): CA 53.601 53.937 -0.336 RESID 68 (H): CB 30.628 31.315 -0.687 RESID 69 (Y): N 122.897 125.882 -2.985 RESID 69 (Y): HA 4.516 5.147 -0.631 RESID 69 (Y): CA 58.797 56.331 2.466 RESID 69 (Y): CB 41.373 41.773 -0.400 RESID 70 (Q): N 125.281 124.353 0.928 RESID 70 (Q): HA 3.530 3.795 -0.265 RESID 70 (Q): CA 56.551 57.865 -1.314 RESID 70 (Q): CB 26.259 28.183 -1.924 RESID 71 (G): N 103.587 113.088 -9.501 RESID 71 (G): CA 45.478 45.765 -0.287 RESID 72 (H): N 121.081 118.228 2.853 RESID 72 (H): HA 4.593 4.791 -0.198 RESID 72 (H): CA 55.428 56.124 -0.696 RESID 72 (H): CB 32.707 32.506 0.201 RESID 73 (E): N 118.675 123.618 -4.943 RESID 73 (E): HA 5.666 4.804 0.862 RESID 73 (E): CA 54.636 55.867 -1.231 RESID 73 (E): CB 33.790 33.842 -0.052 RESID 74 (V): N 118.850 126.304 -7.454 RESID 74 (V): HA 4.463 4.825 -0.362 RESID 74 (V): CA 61.108 59.824 1.284 RESID 74 (V): CB 34.148 35.794 -1.646 RESID 75 (S): N 122.027 122.064 -0.037 RESID 75 (S): HA 5.780 5.086 0.694 RESID 75 (S): CA 57.732 56.699 1.033 RESID 75 (S): CB 66.037 65.385 0.652 RESID 76 (F): N 118.193 120.885 -2.692 RESID 76 (F): HA 4.863 5.248 -0.385 RESID 76 (F): CA 56.673 55.678 0.995 RESID 76 (F): CB 40.279 41.193 -0.914 RESID 77 (D): N 120.491 119.918 0.573 RESID 77 (D): HA 5.806 5.496 0.310 RESID 77 (D): CA 53.073 53.187 -0.114 RESID 77 (D): CB 42.741 43.310 -0.569 RESID 78 (V): N 110.657 120.399 -9.742 RESID 78 (V): HA 5.047 5.093 -0.046 RESID 78 (V): CA 59.053 59.544 -0.491 RESID 78 (V): CB 35.283 34.759 0.524 RESID 79 (L): N 122.939 129.220 -6.281 RESID 79 (L): HA 4.949 4.949 0.000 RESID 79 (L): CA 54.177 54.811 -0.634 RESID 79 (L): CB 45.105 45.880 -0.775 RESID 80 (V): N 126.472 126.312 0.160 RESID 80 (V): HA 4.715 5.162 -0.447 RESID 80 (V): CA 61.147 59.459 1.688 RESID 80 (V): CB 32.895 34.567 -1.672 RESID 81 (S): N 126.279 124.410 1.869 RESID 81 (S): CA 56.939 55.753 1.186 RESID 81 (S): CB 63.402 65.469 -2.067 RESID 82 (P): HA 4.505 4.377 0.128 RESID 82 (P): CA 62.559 63.679 -1.120 RESID 82 (P): CB 32.346 31.670 0.676 RESID 83 (K): N 120.496 116.511 3.985 RESID 83 (K): HA 4.201 3.774 0.427 RESID 83 (K): CA 56.594 57.765 -1.171 RESID 83 (K): CB 33.495 29.083 4.412 RESID 84 (A): N 126.301 121.129 5.172 RESID 84 (A): HA 4.242 4.208 0.034 RESID 84 (A): CA 52.163 52.879 -0.716 RESID 84 (A): CB 19.155 19.296 -0.141 RESID 85 (A): N 121.954 125.733 -3.779 RESID 85 (A): HA 4.234 4.287 -0.053 RESID 85 (A): CA 52.147 52.113 0.034 RESID 85 (A): CB 19.355 19.732 -0.377 RESID 86 (L): N 124.450 119.359 5.091 RESID 87 (N): HA 4.871 5.433 -0.562 RESID 87 (N): CA 53.032 51.813 1.219 RESID 87 (N): CB 41.153 42.309 -1.156 RESID 88 (D): N 123.652 125.198 -1.546 RESID 88 (D): HA 4.509 4.934 -0.425 RESID 88 (D): CA 54.734 52.310 2.424 RESID 88 (D): CB 41.045 41.780 -0.735 N HA C CA CB H RESID 2 (P): 9999.999 -0.071 9999.999 0.267 -0.280 9999.999 RESID 3 (K): 9999.999 -0.505 9999.999 0.592 -0.045 9999.999 RESID 4 (T): 9999.999 -0.561 9999.999 1.039 -0.221 9999.999 RESID 5 (I): 9999.999 -0.537 9999.999 1.384 -0.106 9999.999 RESID 6 (L): 9999.999 0.507 9999.999 -1.066 3.001 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.153 9999.999 9999.999 RESID 8 (I): 9999.999 0.285 9999.999 0.269 0.017 9999.999 RESID 9 (E): 9999.999 -0.309 9999.999 0.137 1.005 9999.999 RESID 10 (V): 9999.999 -0.146 9999.999 2.290 -0.135 9999.999 RESID 11 (S): 9999.999 -0.140 9999.999 1.338 0.589 9999.999 RESID 12 (Q): 9999.999 -0.091 9999.999 -0.047 2.515 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.680 9999.999 RESID 14 (P): 9999.999 -0.655 9999.999 -1.689 1.200 9999.999 RESID 15 (K): 9999.999 -0.502 9999.999 1.103 -1.488 9999.999 RESID 16 (K): 9999.999 1.096 9999.999 -0.849 5.143 9999.999 RESID 17 (D): 9999.999 -0.209 9999.999 0.471 -1.764 9999.999 RESID 18 (Y): 9999.999 -0.404 9999.999 0.990 -0.099 9999.999 RESID 19 (L): 9999.999 0.516 9999.999 -2.089 0.735 9999.999 RESID 20 (V): 9999.999 0.091 9999.999 -1.465 0.669 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -1.083 9999.999 9999.999 RESID 22 (D): 9999.999 -0.278 9999.999 0.084 0.482 9999.999 RESID 23 (S): 9999.999 -0.246 9999.999 -0.208 -0.957 9999.999 RESID 24 (L): 9999.999 0.279 9999.999 -1.589 1.676 9999.999 RESID 25 (D): 9999.999 -0.866 9999.999 0.592 -4.391 9999.999 RESID 26 (L): 9999.999 -0.110 9999.999 -1.177 -2.672 9999.999 RESID 27 (S): 9999.999 -1.028 9999.999 9999.999 -1.610 9999.999 RESID 28 (E): 9999.999 0.129 9999.999 -3.107 0.989 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -2.509 9999.999 9999.999 RESID 30 (R): 9999.999 0.338 9999.999 0.194 0.930 9999.999 RESID 31 (F): 9999.999 -0.214 9999.999 0.574 -0.591 9999.999 RESID 32 (A): 9999.999 -0.238 9999.999 -0.131 1.026 9999.999 RESID 33 (V): 9999.999 -0.561 9999.999 1.317 -0.876 9999.999 RESID 34 (A): 9999.999 -0.271 9999.999 1.050 -1.341 9999.999 RESID 35 (Y): 9999.999 0.373 9999.999 1.286 0.614 9999.999 RESID 36 (S): 9999.999 -0.240 9999.999 0.371 -0.239 9999.999 RESID 37 (N): 9999.999 -0.072 9999.999 -0.132 -1.253 9999.999 RESID 38 (D): 9999.999 0.182 9999.999 0.839 -0.594 9999.999 RESID 39 (T): 9999.999 -0.456 9999.999 -0.342 1.722 9999.999 RESID 40 (M): 9999.999 0.421 9999.999 -0.035 -1.173 9999.999 RESID 41 (E): 9999.999 -0.498 9999.999 0.020 1.013 9999.999 RESID 42 (E): 9999.999 -0.226 9999.999 0.714 -0.018 9999.999 RESID 43 (H): 9999.999 -0.330 9999.999 -0.351 -0.242 9999.999 RESID 44 (S): 9999.999 0.243 9999.999 0.846 -1.213 9999.999 RESID 45 (F): 9999.999 0.267 9999.999 0.199 1.520 9999.999 RESID 46 (T): 9999.999 0.080 9999.999 -1.178 -1.876 9999.999 RESID 47 (D): 9999.999 -0.143 9999.999 0.853 0.166 9999.999 RESID 48 (E): 9999.999 0.015 9999.999 0.120 2.887 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -2.692 9999.999 9999.999 RESID 50 (V): 9999.999 -0.176 9999.999 3.021 -1.908 9999.999 RESID 51 (E): 9999.999 -0.143 9999.999 -0.791 2.149 9999.999 RESID 52 (I): 9999.999 0.362 9999.999 -1.781 -1.495 9999.999 RESID 53 (S): 9999.999 0.025 9999.999 -0.003 0.269 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.113 9999.999 9999.999 RESID 55 (Y): 9999.999 0.109 9999.999 -0.820 -0.182 9999.999 RESID 56 (D): 9999.999 -0.564 9999.999 -2.202 0.917 9999.999 RESID 57 (A): 9999.999 -0.599 9999.999 -0.322 0.335 9999.999 RESID 58 (Q): 9999.999 0.316 9999.999 -2.810 2.308 9999.999 RESID 59 (K): 9999.999 -0.112 9999.999 -1.601 0.817 9999.999 RESID 60 (T): 9999.999 -0.932 9999.999 0.994 -0.377 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.803 9999.999 9999.999 RESID 62 (R): 9999.999 0.223 9999.999 0.402 0.318 9999.999 RESID 63 (Q): 9999.999 -0.532 9999.999 1.322 -0.480 9999.999 RESID 64 (T): 9999.999 0.043 9999.999 0.783 -0.564 9999.999 RESID 65 (L): 9999.999 -0.578 9999.999 -0.787 -4.700 9999.999 RESID 66 (T): 9999.999 -0.121 9999.999 0.111 -0.179 9999.999 RESID 67 (L): 9999.999 0.233 9999.999 1.333 0.144 9999.999 RESID 68 (H): 9999.999 -0.018 9999.999 -0.336 -0.687 9999.999 RESID 69 (Y): 9999.999 -0.631 9999.999 2.466 -0.400 9999.999 RESID 70 (Q): 9999.999 -0.265 9999.999 -1.314 -1.924 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 -0.287 9999.999 9999.999 RESID 72 (H): 9999.999 -0.198 9999.999 -0.696 0.201 9999.999 RESID 73 (E): 9999.999 0.862 9999.999 -1.231 -0.052 9999.999 RESID 74 (V): 9999.999 -0.362 9999.999 1.284 -1.646 9999.999 RESID 75 (S): 9999.999 0.694 9999.999 1.033 0.652 9999.999 RESID 76 (F): 9999.999 -0.385 9999.999 0.995 -0.914 9999.999 RESID 77 (D): 9999.999 0.310 9999.999 -0.114 -0.569 9999.999 RESID 78 (V): 9999.999 -0.046 9999.999 -0.491 0.524 9999.999 RESID 79 (L): 9999.999 0.000 9999.999 -0.634 -0.775 9999.999 RESID 80 (V): 9999.999 -0.447 9999.999 1.688 -1.672 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.186 -2.067 9999.999 RESID 82 (P): 9999.999 0.128 9999.999 -1.120 0.676 9999.999 RESID 83 (K): 9999.999 0.427 9999.999 -1.171 4.412 9999.999 RESID 84 (A): 9999.999 0.034 9999.999 -0.716 -0.141 9999.999 RESID 85 (A): 9999.999 -0.053 9999.999 0.034 -0.377 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.562 9999.999 1.219 -1.156 9999.999 RESID 88 (D): 9999.999 -0.425 9999.999 2.424 -0.735 9999.999 RMS(OBS, PRED) for N (n=83): 5.01434 ppm RMS(OBS, PRED) for HA (n=91): 0.470014 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.24946 ppm RMS(OBS, PRED) for CB (n=79): 1.58184 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 8: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.525 -0.099 RESID 2 (P): CA 63.053 62.815 0.238 RESID 2 (P): CB 32.185 32.456 -0.271 RESID 3 (K): N 122.412 121.389 1.023 RESID 3 (K): HA 4.208 4.892 -0.684 RESID 3 (K): CA 56.095 54.851 1.244 RESID 3 (K): CB 33.225 33.172 0.053 RESID 4 (T): N 117.267 117.274 -0.007 RESID 4 (T): HA 4.712 5.188 -0.476 RESID 4 (T): CA 60.400 60.643 -0.243 RESID 4 (T): CB 71.286 70.460 0.826 RESID 5 (I): N 124.469 122.356 2.113 RESID 5 (I): HA 3.759 5.057 -1.298 RESID 5 (I): CA 62.707 59.362 3.345 RESID 5 (I): CB 39.064 39.813 -0.749 RESID 6 (L): N 127.416 120.916 6.500 RESID 6 (L): HA 4.356 4.827 -0.471 RESID 6 (L): CA 55.221 54.171 1.050 RESID 6 (L): CB 42.775 43.225 -0.450 RESID 7 (G): N 105.743 108.153 -2.410 RESID 7 (G): CA 44.877 44.662 0.215 RESID 8 (I): N 113.109 123.046 -9.937 RESID 8 (I): HA 5.444 4.956 0.488 RESID 8 (I): CA 59.305 59.572 -0.267 RESID 8 (I): CB 42.148 41.260 0.888 RESID 9 (E): N 119.502 126.055 -6.553 RESID 9 (E): HA 4.767 5.022 -0.255 RESID 9 (E): CA 54.474 54.746 -0.272 RESID 9 (E): CB 33.785 33.621 0.164 RESID 10 (V): N 125.392 126.598 -1.206 RESID 10 (V): HA 3.969 4.129 -0.160 RESID 10 (V): CA 65.188 62.975 2.213 RESID 10 (V): CB 31.372 31.561 -0.189 RESID 11 (S): N 125.798 125.333 0.465 RESID 11 (S): HA 4.592 4.814 -0.222 RESID 11 (S): CA 58.350 57.720 0.630 RESID 11 (S): CB 64.580 64.566 0.014 RESID 12 (Q): N 123.552 120.001 3.551 RESID 12 (Q): HA 4.359 4.372 -0.013 RESID 12 (Q): CA 55.787 55.882 -0.095 RESID 12 (Q): CB 31.617 29.189 2.428 RESID 13 (E): N 126.494 123.007 3.487 RESID 13 (E): CB 28.890 30.438 -1.548 RESID 14 (P): HA 4.109 4.225 -0.116 RESID 14 (P): CA 60.956 62.353 -1.397 RESID 14 (P): CB 32.958 31.604 1.354 RESID 15 (K): N 120.326 121.730 -1.404 RESID 15 (K): HA 3.874 4.328 -0.454 RESID 15 (K): CA 58.765 57.598 1.167 RESID 15 (K): CB 32.411 33.845 -1.434 RESID 16 (K): N 124.935 119.560 5.375 RESID 16 (K): HA 4.849 3.671 1.178 RESID 16 (K): CA 56.392 57.003 -0.611 RESID 16 (K): CB 34.892 29.999 4.893 RESID 17 (D): N 119.940 118.789 1.151 RESID 17 (D): HA 5.212 4.896 0.316 RESID 17 (D): CA 53.570 52.510 1.060 RESID 17 (D): CB 42.435 42.898 -0.463 RESID 18 (Y): N 121.043 126.370 -5.327 RESID 18 (Y): HA 4.618 5.012 -0.394 RESID 18 (Y): CA 58.053 56.505 1.548 RESID 18 (Y): CB 43.339 41.763 1.576 RESID 19 (L): N 124.290 124.864 -0.574 RESID 19 (L): HA 5.247 4.541 0.706 RESID 19 (L): CA 52.699 54.247 -1.548 RESID 19 (L): CB 44.091 42.901 1.190 RESID 20 (V): N 119.067 123.518 -4.451 RESID 20 (V): HA 3.641 3.887 -0.246 RESID 20 (V): CA 63.874 63.219 0.655 RESID 20 (V): CB 32.187 31.367 0.820 RESID 21 (G): N 115.330 114.262 1.068 RESID 21 (G): CA 44.467 46.659 -2.192 RESID 22 (D): N 124.099 120.336 3.763 RESID 22 (D): HA 4.609 4.865 -0.256 RESID 22 (D): CA 55.337 52.958 2.379 RESID 22 (D): CB 41.916 41.688 0.228 RESID 23 (S): N 116.410 114.144 2.266 RESID 23 (S): HA 4.592 4.349 0.243 RESID 23 (S): CA 57.629 60.226 -2.597 RESID 23 (S): CB 63.960 62.334 1.626 RESID 24 (L): N 121.276 124.472 -3.196 RESID 24 (L): HA 4.255 3.032 1.223 RESID 24 (L): CA 55.291 54.275 1.016 RESID 24 (L): CB 42.211 42.184 0.027 RESID 25 (D): N 119.231 120.381 -1.150 RESID 25 (D): HA 4.577 4.621 -0.044 RESID 25 (D): CA 53.549 53.229 0.320 RESID 25 (D): CB 38.818 41.617 -2.799 RESID 26 (L): N 121.168 123.620 -2.452 RESID 26 (L): HA 4.350 4.240 0.110 RESID 26 (L): CA 53.656 56.290 -2.634 RESID 26 (L): CB 41.115 41.946 -0.831 RESID 27 (S): N 116.003 121.365 -5.362 RESID 27 (S): HA 3.929 4.753 -0.824 RESID 27 (S): CB 62.930 65.713 -2.783 RESID 28 (E): N 120.215 120.192 0.023 RESID 28 (E): HA 4.278 4.144 0.134 RESID 28 (E): CA 55.780 58.811 -3.031 RESID 28 (E): CB 30.549 29.643 0.906 RESID 29 (G): N 105.496 107.872 -2.376 RESID 29 (G): CA 44.378 45.965 -1.587 RESID 30 (R): N 126.357 120.804 5.553 RESID 30 (R): HA 5.314 5.170 0.144 RESID 30 (R): CA 54.363 53.793 0.570 RESID 30 (R): CB 34.338 34.073 0.265 RESID 31 (F): N 119.500 117.159 2.341 RESID 31 (F): HA 5.475 5.760 -0.285 RESID 31 (F): CA 55.395 54.890 0.505 RESID 31 (F): CB 41.670 42.527 -0.857 RESID 32 (A): N 123.554 122.781 0.773 RESID 32 (A): HA 5.001 5.551 -0.550 RESID 32 (A): CA 50.076 50.115 -0.039 RESID 32 (A): CB 21.889 22.834 -0.945 RESID 33 (V): N 123.669 118.826 4.843 RESID 33 (V): HA 4.282 5.223 -0.941 RESID 33 (V): CA 61.007 59.327 1.680 RESID 33 (V): CB 33.214 35.244 -2.030 RESID 34 (A): N 129.295 130.044 -0.749 RESID 34 (A): HA 4.900 5.717 -0.817 RESID 34 (A): CA 50.789 50.068 0.721 RESID 34 (A): CB 20.298 21.348 -1.050 RESID 35 (Y): N 120.004 124.876 -4.872 RESID 35 (Y): HA 5.424 4.951 0.473 RESID 35 (Y): CA 57.622 57.277 0.345 RESID 35 (Y): CB 42.266 40.654 1.612 RESID 36 (S): N 115.138 122.172 -7.034 RESID 36 (S): HA 4.191 4.158 0.033 RESID 36 (S): CA 60.453 61.014 -0.561 RESID 36 (S): CB 62.995 62.581 0.414 RESID 37 (N): N 121.102 118.563 2.539 RESID 37 (N): HA 4.873 4.710 0.163 RESID 37 (N): CA 51.967 51.867 0.100 RESID 37 (N): CB 37.153 38.143 -0.990 RESID 38 (D): N 113.921 115.997 -2.076 RESID 38 (D): HA 4.494 4.164 0.330 RESID 38 (D): CA 55.746 55.237 0.509 RESID 38 (D): CB 38.813 39.032 -0.219 RESID 39 (T): N 105.317 112.136 -6.819 RESID 39 (T): HA 4.707 5.106 -0.399 RESID 39 (T): CA 60.356 61.017 -0.661 RESID 39 (T): CB 73.277 73.417 -0.140 RESID 40 (M): N 119.201 123.139 -3.938 RESID 40 (M): HA 5.750 5.446 0.304 RESID 40 (M): CA 53.909 54.489 -0.580 RESID 40 (M): CB 35.892 36.603 -0.711 RESID 41 (E): N 121.387 122.886 -1.499 RESID 41 (E): HA 4.639 5.110 -0.471 RESID 41 (E): CA 54.744 54.759 -0.015 RESID 41 (E): CB 34.662 33.290 1.372 RESID 42 (E): N 125.928 123.508 2.420 RESID 42 (E): HA 4.823 5.065 -0.242 RESID 42 (E): CA 55.646 54.497 1.149 RESID 42 (E): CB 31.892 32.814 -0.922 RESID 43 (H): N 121.991 119.208 2.783 RESID 43 (H): HA 4.402 4.776 -0.374 RESID 43 (H): CA 54.297 54.660 -0.363 RESID 43 (H): CB 33.370 33.965 -0.595 RESID 44 (S): N 115.014 116.522 -1.508 RESID 44 (S): HA 5.092 5.005 0.087 RESID 44 (S): CA 57.312 56.324 0.988 RESID 44 (S): CB 63.984 65.765 -1.781 RESID 45 (F): N 124.570 121.498 3.072 RESID 45 (F): HA 4.426 4.205 0.221 RESID 45 (F): CA 58.951 58.566 0.385 RESID 45 (F): CB 38.791 38.227 0.564 RESID 46 (T): N 103.526 110.979 -7.453 RESID 46 (T): HA 4.385 4.279 0.106 RESID 46 (T): CA 60.783 63.098 -2.315 RESID 46 (T): CB 68.682 70.953 -2.271 RESID 47 (D): N 123.380 120.025 3.355 RESID 47 (D): HA 4.562 4.954 -0.392 RESID 47 (D): CA 54.888 53.024 1.864 RESID 47 (D): CB 41.133 43.336 -2.203 RESID 48 (E): N 121.226 124.644 -3.418 RESID 48 (E): HA 4.133 4.611 -0.478 RESID 48 (E): CA 57.931 56.355 1.576 RESID 48 (E): CB 29.656 29.891 -0.235 RESID 49 (G): N 112.660 108.887 3.773 RESID 49 (G): CA 44.945 47.033 -2.088 RESID 50 (V): N 121.672 120.070 1.602 RESID 50 (V): HA 4.582 4.306 0.276 RESID 50 (V): CA 62.821 60.659 2.162 RESID 50 (V): CB 32.034 33.715 -1.681 RESID 51 (E): N 127.946 127.159 0.787 RESID 51 (E): HA 4.819 4.962 -0.143 RESID 51 (E): CA 54.887 55.147 -0.260 RESID 51 (E): CB 33.371 32.017 1.354 RESID 52 (I): N 126.322 125.836 0.486 RESID 52 (I): HA 5.297 5.027 0.270 RESID 52 (I): CA 58.578 60.275 -1.697 RESID 52 (I): CB 38.247 40.134 -1.887 RESID 53 (S): N 123.595 121.148 2.447 RESID 53 (S): HA 4.991 5.178 -0.187 RESID 53 (S): CA 56.927 56.942 -0.015 RESID 53 (S): CB 66.893 66.749 0.144 RESID 54 (G): N 105.464 114.855 -9.391 RESID 54 (G): CA 45.100 45.326 -0.226 RESID 55 (Y): N 120.601 119.945 0.656 RESID 55 (Y): HA 4.634 4.611 0.023 RESID 55 (Y): CA 57.249 58.060 -0.811 RESID 55 (Y): CB 39.300 39.943 -0.643 RESID 56 (D): N 130.756 122.612 8.144 RESID 56 (D): HA 4.335 4.852 -0.517 RESID 56 (D): CA 51.930 53.032 -1.102 RESID 56 (D): CB 42.104 41.660 0.444 RESID 57 (A): N 127.595 128.380 -0.785 RESID 57 (A): HA 3.607 4.192 -0.585 RESID 57 (A): CA 53.247 55.250 -2.003 RESID 57 (A): CB 18.894 18.651 0.243 RESID 58 (Q): N 110.353 116.578 -6.225 RESID 58 (Q): HA 4.218 4.417 -0.199 RESID 58 (Q): CA 54.232 55.097 -0.865 RESID 58 (Q): CB 28.541 27.452 1.089 RESID 59 (K): N 123.829 125.328 -1.499 RESID 59 (K): HA 4.368 4.476 -0.108 RESID 59 (K): CA 54.732 57.633 -2.901 RESID 59 (K): CB 33.957 33.975 -0.018 RESID 60 (T): N 112.254 112.810 -0.556 RESID 60 (T): HA 4.001 4.379 -0.378 RESID 60 (T): CA 61.257 62.247 -0.990 RESID 60 (T): CB 70.454 68.865 1.589 RESID 61 (G): N 109.109 110.221 -1.112 RESID 61 (G): CA 43.658 45.512 -1.854 RESID 62 (R): N 121.246 121.339 -0.093 RESID 62 (R): HA 4.885 4.598 0.287 RESID 62 (R): CA 55.919 55.602 0.317 RESID 62 (R): CB 30.711 30.365 0.346 RESID 63 (Q): N 127.355 123.389 3.966 RESID 63 (Q): HA 4.599 5.081 -0.482 RESID 63 (Q): CA 55.406 54.058 1.348 RESID 63 (Q): CB 31.825 32.366 -0.541 RESID 64 (T): N 120.262 116.063 4.199 RESID 64 (T): HA 4.747 4.760 -0.013 RESID 64 (T): CA 62.257 61.263 0.994 RESID 64 (T): CB 69.384 70.307 -0.923 RESID 65 (L): N 103.173 122.786 -19.613 RESID 65 (L): HA 4.624 4.993 -0.369 RESID 65 (L): CA 52.864 53.978 -1.114 RESID 65 (L): CB 41.356 46.135 -4.779 RESID 66 (T): N 113.554 120.879 -7.325 RESID 66 (T): HA 4.582 5.321 -0.739 RESID 66 (T): CA 61.901 61.967 -0.066 RESID 66 (T): CB 71.071 71.155 -0.084 RESID 67 (L): N 131.077 124.936 6.141 RESID 67 (L): HA 5.493 5.362 0.131 RESID 67 (L): CA 54.817 53.626 1.191 RESID 67 (L): CB 42.984 43.103 -0.119 RESID 68 (H): N 123.965 119.564 4.401 RESID 68 (H): HA 5.185 5.728 -0.543 RESID 68 (H): CA 53.601 53.312 0.289 RESID 68 (H): CB 30.628 32.718 -2.090 RESID 69 (Y): N 122.897 123.741 -0.844 RESID 69 (Y): HA 4.516 4.784 -0.268 RESID 69 (Y): CA 58.797 57.421 1.376 RESID 69 (Y): CB 41.373 41.450 -0.077 RESID 70 (Q): N 125.281 127.588 -2.307 RESID 70 (Q): HA 3.530 3.855 -0.325 RESID 70 (Q): CA 56.551 56.663 -0.112 RESID 70 (Q): CB 26.259 26.533 -0.274 RESID 71 (G): N 103.587 105.916 -2.329 RESID 71 (G): CA 45.478 45.175 0.303 RESID 72 (H): N 121.081 121.080 0.001 RESID 72 (H): HA 4.593 4.366 0.227 RESID 72 (H): CA 55.428 56.840 -1.412 RESID 72 (H): CB 32.707 30.231 2.476 RESID 73 (E): N 118.675 124.595 -5.920 RESID 73 (E): HA 5.666 5.037 0.629 RESID 73 (E): CA 54.636 54.456 0.180 RESID 73 (E): CB 33.790 32.298 1.492 RESID 74 (V): N 118.850 123.832 -4.982 RESID 74 (V): HA 4.463 4.823 -0.360 RESID 74 (V): CA 61.108 60.900 0.208 RESID 74 (V): CB 34.148 35.334 -1.186 RESID 75 (S): N 122.027 123.335 -1.308 RESID 75 (S): HA 5.780 5.710 0.070 RESID 75 (S): CA 57.732 57.685 0.047 RESID 75 (S): CB 66.037 65.018 1.019 RESID 76 (F): N 118.193 121.619 -3.426 RESID 76 (F): HA 4.863 5.119 -0.256 RESID 76 (F): CA 56.673 56.592 0.081 RESID 76 (F): CB 40.279 44.372 -4.093 RESID 77 (D): N 120.491 119.608 0.883 RESID 77 (D): HA 5.806 5.699 0.107 RESID 77 (D): CA 53.073 52.772 0.301 RESID 77 (D): CB 42.741 44.185 -1.444 RESID 78 (V): N 110.657 120.126 -9.469 RESID 78 (V): HA 5.047 4.903 0.144 RESID 78 (V): CA 59.053 59.465 -0.412 RESID 78 (V): CB 35.283 34.494 0.789 RESID 79 (L): N 122.939 128.744 -5.805 RESID 79 (L): HA 4.949 5.159 -0.210 RESID 79 (L): CA 54.177 53.206 0.971 RESID 79 (L): CB 45.105 45.216 -0.111 RESID 80 (V): N 126.472 126.534 -0.062 RESID 80 (V): HA 4.715 4.764 -0.049 RESID 80 (V): CA 61.147 60.047 1.100 RESID 80 (V): CB 32.895 33.823 -0.928 RESID 81 (S): N 126.279 122.855 3.424 RESID 81 (S): CA 56.939 55.348 1.591 RESID 81 (S): CB 63.402 65.828 -2.426 RESID 82 (P): HA 4.505 4.456 0.049 RESID 82 (P): CA 62.559 64.658 -2.099 RESID 82 (P): CB 32.346 32.115 0.231 RESID 83 (K): N 120.496 115.894 4.602 RESID 83 (K): HA 4.201 4.700 -0.499 RESID 83 (K): CA 56.594 55.815 0.779 RESID 83 (K): CB 33.495 36.304 -2.809 RESID 84 (A): N 126.301 122.528 3.773 RESID 84 (A): HA 4.242 4.626 -0.384 RESID 84 (A): CA 52.163 51.609 0.554 RESID 84 (A): CB 19.155 22.028 -2.873 RESID 85 (A): N 121.954 121.052 0.902 RESID 85 (A): HA 4.234 3.958 0.276 RESID 85 (A): CA 52.147 54.281 -2.134 RESID 85 (A): CB 19.355 17.838 1.517 RESID 86 (L): N 124.450 115.859 8.591 RESID 87 (N): HA 4.871 5.537 -0.666 RESID 87 (N): CA 53.032 51.574 1.458 RESID 87 (N): CB 41.153 39.955 1.198 RESID 88 (D): N 123.652 121.858 1.794 RESID 88 (D): HA 4.509 5.071 -0.562 RESID 88 (D): CA 54.734 51.963 2.771 RESID 88 (D): CB 41.045 42.480 -1.435 N HA C CA CB H RESID 2 (P): 9999.999 -0.099 9999.999 0.238 -0.271 9999.999 RESID 3 (K): 9999.999 -0.684 9999.999 1.244 0.053 9999.999 RESID 4 (T): 9999.999 -0.476 9999.999 -0.243 0.826 9999.999 RESID 5 (I): 9999.999 -1.298 9999.999 3.345 -0.749 9999.999 RESID 6 (L): 9999.999 -0.471 9999.999 1.050 -0.450 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.215 9999.999 9999.999 RESID 8 (I): 9999.999 0.488 9999.999 -0.267 0.888 9999.999 RESID 9 (E): 9999.999 -0.255 9999.999 -0.272 0.164 9999.999 RESID 10 (V): 9999.999 -0.160 9999.999 2.213 -0.189 9999.999 RESID 11 (S): 9999.999 -0.222 9999.999 0.630 0.014 9999.999 RESID 12 (Q): 9999.999 -0.013 9999.999 -0.095 2.428 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.548 9999.999 RESID 14 (P): 9999.999 -0.116 9999.999 -1.397 1.354 9999.999 RESID 15 (K): 9999.999 -0.454 9999.999 1.167 -1.434 9999.999 RESID 16 (K): 9999.999 1.178 9999.999 -0.611 4.893 9999.999 RESID 17 (D): 9999.999 0.316 9999.999 1.060 -0.463 9999.999 RESID 18 (Y): 9999.999 -0.394 9999.999 1.548 1.576 9999.999 RESID 19 (L): 9999.999 0.706 9999.999 -1.548 1.190 9999.999 RESID 20 (V): 9999.999 -0.246 9999.999 0.655 0.820 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -2.192 9999.999 9999.999 RESID 22 (D): 9999.999 -0.256 9999.999 2.379 0.228 9999.999 RESID 23 (S): 9999.999 0.243 9999.999 -2.597 1.626 9999.999 RESID 24 (L): 9999.999 1.223 9999.999 1.016 0.027 9999.999 RESID 25 (D): 9999.999 -0.044 9999.999 0.320 -2.799 9999.999 RESID 26 (L): 9999.999 0.110 9999.999 -2.634 -0.831 9999.999 RESID 27 (S): 9999.999 -0.824 9999.999 9999.999 -2.783 9999.999 RESID 28 (E): 9999.999 0.134 9999.999 -3.031 0.906 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.587 9999.999 9999.999 RESID 30 (R): 9999.999 0.144 9999.999 0.570 0.265 9999.999 RESID 31 (F): 9999.999 -0.285 9999.999 0.505 -0.857 9999.999 RESID 32 (A): 9999.999 -0.550 9999.999 -0.039 -0.945 9999.999 RESID 33 (V): 9999.999 -0.941 9999.999 1.680 -2.030 9999.999 RESID 34 (A): 9999.999 -0.817 9999.999 0.721 -1.050 9999.999 RESID 35 (Y): 9999.999 0.473 9999.999 0.345 1.612 9999.999 RESID 36 (S): 9999.999 0.033 9999.999 -0.561 0.414 9999.999 RESID 37 (N): 9999.999 0.163 9999.999 0.100 -0.990 9999.999 RESID 38 (D): 9999.999 0.330 9999.999 0.509 -0.219 9999.999 RESID 39 (T): 9999.999 -0.399 9999.999 -0.661 -0.140 9999.999 RESID 40 (M): 9999.999 0.304 9999.999 -0.580 -0.711 9999.999 RESID 41 (E): 9999.999 -0.471 9999.999 -0.015 1.372 9999.999 RESID 42 (E): 9999.999 -0.242 9999.999 1.149 -0.922 9999.999 RESID 43 (H): 9999.999 -0.374 9999.999 -0.363 -0.595 9999.999 RESID 44 (S): 9999.999 0.087 9999.999 0.988 -1.781 9999.999 RESID 45 (F): 9999.999 0.221 9999.999 0.385 0.564 9999.999 RESID 46 (T): 9999.999 0.106 9999.999 -2.315 -2.271 9999.999 RESID 47 (D): 9999.999 -0.392 9999.999 1.864 -2.203 9999.999 RESID 48 (E): 9999.999 -0.478 9999.999 1.576 -0.235 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -2.088 9999.999 9999.999 RESID 50 (V): 9999.999 0.276 9999.999 2.162 -1.681 9999.999 RESID 51 (E): 9999.999 -0.143 9999.999 -0.260 1.354 9999.999 RESID 52 (I): 9999.999 0.270 9999.999 -1.697 -1.887 9999.999 RESID 53 (S): 9999.999 -0.187 9999.999 -0.015 0.144 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.226 9999.999 9999.999 RESID 55 (Y): 9999.999 0.023 9999.999 -0.811 -0.643 9999.999 RESID 56 (D): 9999.999 -0.517 9999.999 -1.102 0.444 9999.999 RESID 57 (A): 9999.999 -0.585 9999.999 -2.003 0.243 9999.999 RESID 58 (Q): 9999.999 -0.199 9999.999 -0.865 1.089 9999.999 RESID 59 (K): 9999.999 -0.108 9999.999 -2.901 -0.018 9999.999 RESID 60 (T): 9999.999 -0.378 9999.999 -0.990 1.589 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.854 9999.999 9999.999 RESID 62 (R): 9999.999 0.287 9999.999 0.317 0.346 9999.999 RESID 63 (Q): 9999.999 -0.482 9999.999 1.348 -0.541 9999.999 RESID 64 (T): 9999.999 -0.013 9999.999 0.994 -0.923 9999.999 RESID 65 (L): 9999.999 -0.369 9999.999 -1.114 -4.779 9999.999 RESID 66 (T): 9999.999 -0.739 9999.999 -0.066 -0.084 9999.999 RESID 67 (L): 9999.999 0.131 9999.999 1.191 -0.119 9999.999 RESID 68 (H): 9999.999 -0.543 9999.999 0.289 -2.090 9999.999 RESID 69 (Y): 9999.999 -0.268 9999.999 1.376 -0.077 9999.999 RESID 70 (Q): 9999.999 -0.325 9999.999 -0.112 -0.274 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.303 9999.999 9999.999 RESID 72 (H): 9999.999 0.227 9999.999 -1.412 2.476 9999.999 RESID 73 (E): 9999.999 0.629 9999.999 0.180 1.492 9999.999 RESID 74 (V): 9999.999 -0.360 9999.999 0.208 -1.186 9999.999 RESID 75 (S): 9999.999 0.070 9999.999 0.047 1.019 9999.999 RESID 76 (F): 9999.999 -0.256 9999.999 0.081 -4.093 9999.999 RESID 77 (D): 9999.999 0.107 9999.999 0.301 -1.444 9999.999 RESID 78 (V): 9999.999 0.144 9999.999 -0.412 0.789 9999.999 RESID 79 (L): 9999.999 -0.210 9999.999 0.971 -0.111 9999.999 RESID 80 (V): 9999.999 -0.049 9999.999 1.100 -0.928 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.591 -2.426 9999.999 RESID 82 (P): 9999.999 0.049 9999.999 -2.099 0.231 9999.999 RESID 83 (K): 9999.999 -0.499 9999.999 0.779 -2.809 9999.999 RESID 84 (A): 9999.999 -0.384 9999.999 0.554 -2.873 9999.999 RESID 85 (A): 9999.999 0.276 9999.999 -2.134 1.517 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.666 9999.999 1.458 1.198 9999.999 RESID 88 (D): 9999.999 -0.562 9999.999 2.771 -1.435 9999.999 RMS(OBS, PRED) for N (n=83): 4.64883 ppm Std.dev. of prediction error for HA: 0.475843 ppm Average of prediction error for HA: 0.159157 (> 3*0.475843/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.502035 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.35157 ppm RMS(OBS, PRED) for CB (n=79): 1.56553 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 9: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.564 -0.138 RESID 2 (P): CA 63.053 62.883 0.170 RESID 2 (P): CB 32.185 32.390 -0.205 RESID 3 (K): N 122.412 121.668 0.744 RESID 3 (K): HA 4.208 4.415 -0.207 RESID 3 (K): CA 56.095 55.040 1.055 RESID 3 (K): CB 33.225 32.951 0.274 RESID 4 (T): N 117.267 117.477 -0.210 RESID 4 (T): HA 4.712 5.218 -0.506 RESID 4 (T): CA 60.400 60.852 -0.452 RESID 4 (T): CB 71.286 70.196 1.090 RESID 5 (I): N 124.469 122.227 2.242 RESID 5 (I): HA 3.759 4.791 -1.032 RESID 5 (I): CA 62.707 59.922 2.785 RESID 5 (I): CB 39.064 39.382 -0.318 RESID 6 (L): N 127.416 123.189 4.227 RESID 6 (L): HA 4.356 4.653 -0.297 RESID 6 (L): CA 55.221 54.202 1.019 RESID 6 (L): CB 42.775 43.275 -0.500 RESID 7 (G): N 105.743 107.023 -1.280 RESID 7 (G): CA 44.877 45.086 -0.209 RESID 8 (I): N 113.109 122.868 -9.759 RESID 8 (I): HA 5.444 5.168 0.276 RESID 8 (I): CA 59.305 58.957 0.348 RESID 8 (I): CB 42.148 42.634 -0.486 RESID 9 (E): N 119.502 127.734 -8.232 RESID 9 (E): HA 4.767 5.123 -0.356 RESID 9 (E): CA 54.474 54.549 -0.075 RESID 9 (E): CB 33.785 33.167 0.618 RESID 10 (V): N 125.392 126.289 -0.897 RESID 10 (V): HA 3.969 2.525 1.444 RESID 10 (V): CA 65.188 62.513 2.675 RESID 10 (V): CB 31.372 31.678 -0.306 RESID 11 (S): N 125.798 124.021 1.777 RESID 11 (S): HA 4.592 4.536 0.056 RESID 11 (S): CA 58.350 57.503 0.847 RESID 11 (S): CB 64.580 64.616 -0.036 RESID 12 (Q): N 123.552 119.763 3.789 RESID 12 (Q): HA 4.359 4.379 -0.020 RESID 12 (Q): CA 55.787 55.829 -0.042 RESID 12 (Q): CB 31.617 29.149 2.468 RESID 13 (E): N 126.494 123.084 3.410 RESID 13 (E): CB 28.890 30.147 -1.257 RESID 14 (P): HA 4.109 4.355 -0.246 RESID 14 (P): CA 60.956 62.451 -1.495 RESID 14 (P): CB 32.958 31.806 1.152 RESID 15 (K): N 120.326 120.805 -0.479 RESID 15 (K): HA 3.874 4.443 -0.569 RESID 15 (K): CA 58.765 57.083 1.682 RESID 15 (K): CB 32.411 34.132 -1.721 RESID 16 (K): N 124.935 116.209 8.726 RESID 16 (K): HA 4.849 3.751 1.098 RESID 16 (K): CA 56.392 57.212 -0.820 RESID 16 (K): CB 34.892 29.701 5.191 RESID 17 (D): N 119.940 117.981 1.959 RESID 17 (D): HA 5.212 5.439 -0.227 RESID 17 (D): CA 53.570 52.877 0.693 RESID 17 (D): CB 42.435 43.676 -1.241 RESID 18 (Y): N 121.043 121.418 -0.375 RESID 18 (Y): HA 4.618 5.676 -1.058 RESID 18 (Y): CA 58.053 55.133 2.920 RESID 18 (Y): CB 43.339 41.827 1.512 RESID 19 (L): N 124.290 119.461 4.829 RESID 19 (L): HA 5.247 4.501 0.746 RESID 19 (L): CA 52.699 54.176 -1.477 RESID 19 (L): CB 44.091 42.926 1.165 RESID 20 (V): N 119.067 121.233 -2.166 RESID 20 (V): HA 3.641 3.684 -0.043 RESID 20 (V): CA 63.874 64.910 -1.036 RESID 20 (V): CB 32.187 31.522 0.665 RESID 21 (G): N 115.330 114.903 0.427 RESID 21 (G): CA 44.467 45.014 -0.547 RESID 22 (D): N 124.099 120.927 3.172 RESID 22 (D): HA 4.609 4.999 -0.390 RESID 22 (D): CA 55.337 55.610 -0.273 RESID 22 (D): CB 41.916 42.644 -0.728 RESID 23 (S): N 116.410 109.096 7.314 RESID 23 (S): HA 4.592 4.521 0.071 RESID 23 (S): CA 57.629 57.421 0.208 RESID 23 (S): CB 63.960 65.093 -1.133 RESID 24 (L): N 121.276 121.001 0.275 RESID 24 (L): HA 4.255 3.934 0.321 RESID 24 (L): CA 55.291 55.496 -0.205 RESID 24 (L): CB 42.211 42.324 -0.113 RESID 25 (D): N 119.231 122.617 -3.386 RESID 25 (D): HA 4.577 4.981 -0.404 RESID 25 (D): CA 53.549 53.235 0.314 RESID 25 (D): CB 38.818 42.170 -3.352 RESID 26 (L): N 121.168 122.640 -1.472 RESID 26 (L): HA 4.350 4.357 -0.007 RESID 26 (L): CA 53.656 55.306 -1.650 RESID 26 (L): CB 41.115 41.924 -0.809 RESID 27 (S): N 116.003 123.013 -7.010 RESID 27 (S): HA 3.929 4.924 -0.995 RESID 27 (S): CB 62.930 64.644 -1.714 RESID 28 (E): N 120.215 120.175 0.040 RESID 28 (E): HA 4.278 4.395 -0.117 RESID 28 (E): CA 55.780 56.655 -0.875 RESID 28 (E): CB 30.549 30.123 0.426 RESID 29 (G): N 105.496 107.946 -2.450 RESID 29 (G): CA 44.378 46.312 -1.934 RESID 30 (R): N 126.357 121.187 5.170 RESID 30 (R): HA 5.314 5.229 0.085 RESID 30 (R): CA 54.363 54.267 0.096 RESID 30 (R): CB 34.338 33.573 0.765 RESID 31 (F): N 119.500 118.859 0.641 RESID 31 (F): HA 5.475 5.176 0.299 RESID 31 (F): CA 55.395 56.510 -1.115 RESID 31 (F): CB 41.670 42.568 -0.898 RESID 32 (A): N 123.554 124.772 -1.218 RESID 32 (A): HA 5.001 5.157 -0.156 RESID 32 (A): CA 50.076 50.291 -0.215 RESID 32 (A): CB 21.889 20.922 0.967 RESID 33 (V): N 123.669 124.242 -0.573 RESID 33 (V): HA 4.282 4.965 -0.683 RESID 33 (V): CA 61.007 59.754 1.253 RESID 33 (V): CB 33.214 34.356 -1.142 RESID 34 (A): N 129.295 130.292 -0.997 RESID 34 (A): HA 4.900 5.741 -0.841 RESID 34 (A): CA 50.789 50.001 0.788 RESID 34 (A): CB 20.298 21.427 -1.129 RESID 35 (Y): N 120.004 124.791 -4.787 RESID 35 (Y): HA 5.424 4.946 0.478 RESID 35 (Y): CA 57.622 57.438 0.184 RESID 35 (Y): CB 42.266 40.705 1.561 RESID 36 (S): N 115.138 120.277 -5.139 RESID 36 (S): HA 4.191 4.075 0.116 RESID 36 (S): CA 60.453 60.789 -0.336 RESID 36 (S): CB 62.995 62.400 0.595 RESID 37 (N): N 121.102 117.312 3.790 RESID 37 (N): HA 4.873 4.722 0.151 RESID 37 (N): CA 51.967 51.893 0.074 RESID 37 (N): CB 37.153 38.188 -1.035 RESID 38 (D): N 113.921 115.847 -1.926 RESID 38 (D): HA 4.494 4.167 0.327 RESID 38 (D): CA 55.746 55.276 0.470 RESID 38 (D): CB 38.813 38.873 -0.060 RESID 39 (T): N 105.317 112.089 -6.772 RESID 39 (T): HA 4.707 5.168 -0.461 RESID 39 (T): CA 60.356 60.397 -0.041 RESID 39 (T): CB 73.277 72.702 0.575 RESID 40 (M): N 119.201 122.904 -3.703 RESID 40 (M): HA 5.750 5.505 0.245 RESID 40 (M): CA 53.909 54.346 -0.437 RESID 40 (M): CB 35.892 36.905 -1.013 RESID 41 (E): N 121.387 122.367 -0.980 RESID 41 (E): HA 4.639 5.038 -0.399 RESID 41 (E): CA 54.744 55.087 -0.343 RESID 41 (E): CB 34.662 33.476 1.186 RESID 42 (E): N 125.928 121.639 4.289 RESID 42 (E): HA 4.823 5.429 -0.606 RESID 42 (E): CA 55.646 54.784 0.862 RESID 42 (E): CB 31.892 33.827 -1.935 RESID 43 (H): N 121.991 119.541 2.450 RESID 43 (H): HA 4.402 4.914 -0.512 RESID 43 (H): CA 54.297 55.048 -0.751 RESID 43 (H): CB 33.370 33.227 0.143 RESID 44 (S): N 115.014 116.144 -1.130 RESID 44 (S): HA 5.092 4.636 0.456 RESID 44 (S): CA 57.312 57.503 -0.191 RESID 44 (S): CB 63.984 64.161 -0.177 RESID 45 (F): N 124.570 122.078 2.492 RESID 45 (F): HA 4.426 4.131 0.295 RESID 45 (F): CA 58.951 62.207 -3.256 RESID 45 (F): CB 38.791 39.562 -0.771 RESID 46 (T): N 103.526 114.810 -11.284 RESID 46 (T): HA 4.385 3.672 0.713 RESID 46 (T): CA 60.783 66.744 -5.961 RESID 46 (T): CB 68.682 68.773 -0.091 RESID 47 (D): N 123.380 121.011 2.369 RESID 47 (D): HA 4.562 4.535 0.027 RESID 47 (D): CA 54.888 53.268 1.620 RESID 47 (D): CB 41.133 42.036 -0.903 RESID 48 (E): N 121.226 120.904 0.322 RESID 48 (E): HA 4.133 4.474 -0.341 RESID 48 (E): CA 57.931 55.348 2.583 RESID 48 (E): CB 29.656 28.136 1.520 RESID 49 (G): N 112.660 111.087 1.573 RESID 49 (G): CA 44.945 46.242 -1.297 RESID 50 (V): N 121.672 115.057 6.615 RESID 50 (V): HA 4.582 4.755 -0.173 RESID 50 (V): CA 62.821 59.981 2.840 RESID 50 (V): CB 32.034 34.181 -2.147 RESID 51 (E): N 127.946 123.277 4.669 RESID 51 (E): HA 4.819 5.170 -0.351 RESID 51 (E): CA 54.887 54.712 0.175 RESID 51 (E): CB 33.371 33.130 0.241 RESID 52 (I): N 126.322 124.197 2.125 RESID 52 (I): HA 5.297 4.852 0.445 RESID 52 (I): CA 58.578 60.113 -1.535 RESID 52 (I): CB 38.247 39.809 -1.562 RESID 53 (S): N 123.595 121.299 2.296 RESID 53 (S): HA 4.991 5.076 -0.085 RESID 53 (S): CA 56.927 56.595 0.332 RESID 53 (S): CB 66.893 66.616 0.277 RESID 54 (G): N 105.464 114.520 -9.056 RESID 54 (G): CA 45.100 45.278 -0.178 RESID 55 (Y): N 120.601 119.615 0.986 RESID 55 (Y): HA 4.634 4.794 -0.160 RESID 55 (Y): CA 57.249 56.706 0.543 RESID 55 (Y): CB 39.300 40.837 -1.537 RESID 56 (D): N 130.756 122.889 7.867 RESID 56 (D): HA 4.335 4.504 -0.169 RESID 56 (D): CA 51.930 54.170 -2.240 RESID 56 (D): CB 42.104 40.960 1.144 RESID 57 (A): N 127.595 126.453 1.142 RESID 57 (A): HA 3.607 3.772 -0.165 RESID 57 (A): CA 53.247 55.199 -1.952 RESID 57 (A): CB 18.894 18.728 0.166 RESID 58 (Q): N 110.353 118.011 -7.658 RESID 58 (Q): HA 4.218 4.004 0.214 RESID 58 (Q): CA 54.232 59.350 -5.118 RESID 58 (Q): CB 28.541 28.800 -0.259 RESID 59 (K): N 123.829 118.434 5.395 RESID 59 (K): HA 4.368 4.391 -0.023 RESID 59 (K): CA 54.732 56.423 -1.691 RESID 59 (K): CB 33.957 33.450 0.507 RESID 60 (T): N 112.254 115.570 -3.316 RESID 60 (T): HA 4.001 4.919 -0.918 RESID 60 (T): CA 61.257 60.506 0.751 RESID 60 (T): CB 70.454 71.391 -0.937 RESID 61 (G): N 109.109 108.224 0.885 RESID 61 (G): CA 43.658 45.492 -1.834 RESID 62 (R): N 121.246 120.799 0.447 RESID 62 (R): HA 4.885 4.855 0.030 RESID 62 (R): CA 55.919 55.538 0.381 RESID 62 (R): CB 30.711 30.291 0.420 RESID 63 (Q): N 127.355 123.755 3.600 RESID 63 (Q): HA 4.599 4.979 -0.380 RESID 63 (Q): CA 55.406 54.578 0.828 RESID 63 (Q): CB 31.825 31.271 0.554 RESID 64 (T): N 120.262 118.248 2.014 RESID 64 (T): HA 4.747 4.917 -0.170 RESID 64 (T): CA 62.257 62.377 -0.120 RESID 64 (T): CB 69.384 69.434 -0.050 RESID 65 (L): N 103.173 123.203 -20.030 RESID 65 (L): HA 4.624 5.403 -0.779 RESID 65 (L): CA 52.864 53.191 -0.327 RESID 65 (L): CB 41.356 46.470 -5.114 RESID 66 (T): N 113.554 113.664 -0.110 RESID 66 (T): HA 4.582 5.225 -0.643 RESID 66 (T): CA 61.901 61.649 0.252 RESID 66 (T): CB 71.071 72.355 -1.284 RESID 67 (L): N 131.077 125.719 5.358 RESID 67 (L): HA 5.493 5.243 0.250 RESID 67 (L): CA 54.817 53.545 1.272 RESID 67 (L): CB 42.984 42.985 -0.001 RESID 68 (H): N 123.965 121.068 2.897 RESID 68 (H): HA 5.185 5.197 -0.012 RESID 68 (H): CA 53.601 53.962 -0.361 RESID 68 (H): CB 30.628 30.728 -0.100 RESID 69 (Y): N 122.897 121.347 1.550 RESID 69 (Y): HA 4.516 5.525 -1.009 RESID 69 (Y): CA 58.797 55.083 3.714 RESID 69 (Y): CB 41.373 41.578 -0.205 RESID 70 (Q): N 125.281 121.637 3.644 RESID 70 (Q): HA 3.530 3.831 -0.301 RESID 70 (Q): CA 56.551 58.117 -1.566 RESID 70 (Q): CB 26.259 28.431 -2.172 RESID 71 (G): N 103.587 112.717 -9.130 RESID 71 (G): CA 45.478 45.394 0.084 RESID 72 (H): N 121.081 117.132 3.949 RESID 72 (H): HA 4.593 4.525 0.068 RESID 72 (H): CA 55.428 54.637 0.791 RESID 72 (H): CB 32.707 31.033 1.674 RESID 73 (E): N 118.675 117.530 1.145 RESID 73 (E): HA 5.666 5.155 0.511 RESID 73 (E): CA 54.636 54.390 0.246 RESID 73 (E): CB 33.790 33.652 0.138 RESID 74 (V): N 118.850 121.593 -2.743 RESID 74 (V): HA 4.463 4.917 -0.454 RESID 74 (V): CA 61.108 60.971 0.137 RESID 74 (V): CB 34.148 35.594 -1.446 RESID 75 (S): N 122.027 121.423 0.604 RESID 75 (S): HA 5.780 5.345 0.435 RESID 75 (S): CA 57.732 57.148 0.584 RESID 75 (S): CB 66.037 65.005 1.032 RESID 76 (F): N 118.193 120.211 -2.018 RESID 76 (F): HA 4.863 5.021 -0.158 RESID 76 (F): CA 56.673 57.014 -0.341 RESID 76 (F): CB 40.279 43.228 -2.949 RESID 77 (D): N 120.491 119.622 0.869 RESID 77 (D): HA 5.806 5.942 -0.136 RESID 77 (D): CA 53.073 52.790 0.283 RESID 77 (D): CB 42.741 44.130 -1.389 RESID 78 (V): N 110.657 120.089 -9.432 RESID 78 (V): HA 5.047 5.112 -0.065 RESID 78 (V): CA 59.053 59.479 -0.426 RESID 78 (V): CB 35.283 34.945 0.338 RESID 79 (L): N 122.939 125.364 -2.425 RESID 79 (L): HA 4.949 5.203 -0.254 RESID 79 (L): CA 54.177 53.287 0.890 RESID 79 (L): CB 45.105 45.235 -0.130 RESID 80 (V): N 126.472 122.886 3.586 RESID 80 (V): HA 4.715 4.621 0.094 RESID 80 (V): CA 61.147 59.768 1.379 RESID 80 (V): CB 32.895 33.668 -0.773 RESID 81 (S): N 126.279 125.642 0.637 RESID 81 (S): CA 56.939 55.883 1.056 RESID 81 (S): CB 63.402 64.900 -1.498 RESID 82 (P): HA 4.505 4.444 0.061 RESID 82 (P): CA 62.559 62.679 -0.120 RESID 82 (P): CB 32.346 32.188 0.158 RESID 83 (K): N 120.496 118.858 1.638 RESID 83 (K): HA 4.201 4.164 0.037 RESID 83 (K): CA 56.594 56.321 0.273 RESID 83 (K): CB 33.495 32.930 0.565 RESID 84 (A): N 126.301 122.182 4.119 RESID 84 (A): HA 4.242 4.807 -0.565 RESID 84 (A): CA 52.163 51.532 0.631 RESID 84 (A): CB 19.155 23.397 -4.242 RESID 85 (A): N 121.954 121.380 0.574 RESID 85 (A): HA 4.234 5.451 -1.217 RESID 85 (A): CA 52.147 50.520 1.627 RESID 85 (A): CB 19.355 23.751 -4.396 RESID 86 (L): N 124.450 119.496 4.954 RESID 87 (N): HA 4.871 5.568 -0.697 RESID 87 (N): CA 53.032 51.278 1.754 RESID 87 (N): CB 41.153 42.146 -0.993 RESID 88 (D): N 123.652 120.108 3.544 RESID 88 (D): HA 4.509 5.279 -0.770 RESID 88 (D): CA 54.734 52.312 2.422 RESID 88 (D): CB 41.045 44.808 -3.763 N HA C CA CB H RESID 2 (P): 9999.999 -0.138 9999.999 0.170 -0.205 9999.999 RESID 3 (K): 9999.999 -0.207 9999.999 1.055 0.274 9999.999 RESID 4 (T): 9999.999 -0.506 9999.999 -0.452 1.090 9999.999 RESID 5 (I): 9999.999 -1.032 9999.999 2.785 -0.318 9999.999 RESID 6 (L): 9999.999 -0.297 9999.999 1.019 -0.500 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 -0.209 9999.999 9999.999 RESID 8 (I): 9999.999 0.276 9999.999 0.348 -0.486 9999.999 RESID 9 (E): 9999.999 -0.356 9999.999 -0.075 0.618 9999.999 RESID 10 (V): 9999.999 1.444 9999.999 2.675 -0.306 9999.999 RESID 11 (S): 9999.999 0.056 9999.999 0.847 -0.036 9999.999 RESID 12 (Q): 9999.999 -0.020 9999.999 -0.042 2.468 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.257 9999.999 RESID 14 (P): 9999.999 -0.246 9999.999 -1.495 1.152 9999.999 RESID 15 (K): 9999.999 -0.569 9999.999 1.682 -1.721 9999.999 RESID 16 (K): 9999.999 1.098 9999.999 -0.820 5.191 9999.999 RESID 17 (D): 9999.999 -0.227 9999.999 0.693 -1.241 9999.999 RESID 18 (Y): 9999.999 -1.058 9999.999 2.920 1.512 9999.999 RESID 19 (L): 9999.999 0.746 9999.999 -1.477 1.165 9999.999 RESID 20 (V): 9999.999 -0.043 9999.999 -1.036 0.665 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.547 9999.999 9999.999 RESID 22 (D): 9999.999 -0.390 9999.999 -0.273 -0.728 9999.999 RESID 23 (S): 9999.999 0.071 9999.999 0.208 -1.133 9999.999 RESID 24 (L): 9999.999 0.321 9999.999 -0.205 -0.113 9999.999 RESID 25 (D): 9999.999 -0.404 9999.999 0.314 -3.352 9999.999 RESID 26 (L): 9999.999 -0.007 9999.999 -1.650 -0.809 9999.999 RESID 27 (S): 9999.999 -0.995 9999.999 9999.999 -1.714 9999.999 RESID 28 (E): 9999.999 -0.117 9999.999 -0.875 0.426 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.934 9999.999 9999.999 RESID 30 (R): 9999.999 0.085 9999.999 0.096 0.765 9999.999 RESID 31 (F): 9999.999 0.299 9999.999 -1.115 -0.898 9999.999 RESID 32 (A): 9999.999 -0.156 9999.999 -0.215 0.967 9999.999 RESID 33 (V): 9999.999 -0.683 9999.999 1.253 -1.142 9999.999 RESID 34 (A): 9999.999 -0.841 9999.999 0.788 -1.129 9999.999 RESID 35 (Y): 9999.999 0.478 9999.999 0.184 1.561 9999.999 RESID 36 (S): 9999.999 0.116 9999.999 -0.336 0.595 9999.999 RESID 37 (N): 9999.999 0.151 9999.999 0.074 -1.035 9999.999 RESID 38 (D): 9999.999 0.327 9999.999 0.470 -0.060 9999.999 RESID 39 (T): 9999.999 -0.461 9999.999 -0.041 0.575 9999.999 RESID 40 (M): 9999.999 0.245 9999.999 -0.437 -1.013 9999.999 RESID 41 (E): 9999.999 -0.399 9999.999 -0.343 1.186 9999.999 RESID 42 (E): 9999.999 -0.606 9999.999 0.862 -1.935 9999.999 RESID 43 (H): 9999.999 -0.512 9999.999 -0.751 0.143 9999.999 RESID 44 (S): 9999.999 0.456 9999.999 -0.191 -0.177 9999.999 RESID 45 (F): 9999.999 0.295 9999.999 -3.256 -0.771 9999.999 RESID 46 (T): 9999.999 0.713 9999.999 -5.961 -0.091 9999.999 RESID 47 (D): 9999.999 0.027 9999.999 1.620 -0.903 9999.999 RESID 48 (E): 9999.999 -0.341 9999.999 2.583 1.520 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -1.297 9999.999 9999.999 RESID 50 (V): 9999.999 -0.173 9999.999 2.840 -2.147 9999.999 RESID 51 (E): 9999.999 -0.351 9999.999 0.175 0.241 9999.999 RESID 52 (I): 9999.999 0.445 9999.999 -1.535 -1.562 9999.999 RESID 53 (S): 9999.999 -0.085 9999.999 0.332 0.277 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.178 9999.999 9999.999 RESID 55 (Y): 9999.999 -0.160 9999.999 0.543 -1.537 9999.999 RESID 56 (D): 9999.999 -0.169 9999.999 -2.240 1.144 9999.999 RESID 57 (A): 9999.999 -0.165 9999.999 -1.952 0.166 9999.999 RESID 58 (Q): 9999.999 0.214 9999.999 -5.118 -0.259 9999.999 RESID 59 (K): 9999.999 -0.023 9999.999 -1.691 0.507 9999.999 RESID 60 (T): 9999.999 -0.918 9999.999 0.751 -0.937 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.834 9999.999 9999.999 RESID 62 (R): 9999.999 0.030 9999.999 0.381 0.420 9999.999 RESID 63 (Q): 9999.999 -0.380 9999.999 0.828 0.554 9999.999 RESID 64 (T): 9999.999 -0.170 9999.999 -0.120 -0.050 9999.999 RESID 65 (L): 9999.999 -0.779 9999.999 -0.327 -5.114 9999.999 RESID 66 (T): 9999.999 -0.643 9999.999 0.252 -1.284 9999.999 RESID 67 (L): 9999.999 0.250 9999.999 1.272 -0.001 9999.999 RESID 68 (H): 9999.999 -0.012 9999.999 -0.361 -0.100 9999.999 RESID 69 (Y): 9999.999 -1.009 9999.999 3.714 -0.205 9999.999 RESID 70 (Q): 9999.999 -0.301 9999.999 -1.566 -2.172 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.084 9999.999 9999.999 RESID 72 (H): 9999.999 0.068 9999.999 0.791 1.674 9999.999 RESID 73 (E): 9999.999 0.511 9999.999 0.246 0.138 9999.999 RESID 74 (V): 9999.999 -0.454 9999.999 0.137 -1.446 9999.999 RESID 75 (S): 9999.999 0.435 9999.999 0.584 1.032 9999.999 RESID 76 (F): 9999.999 -0.158 9999.999 -0.341 -2.949 9999.999 RESID 77 (D): 9999.999 -0.136 9999.999 0.283 -1.389 9999.999 RESID 78 (V): 9999.999 -0.065 9999.999 -0.426 0.338 9999.999 RESID 79 (L): 9999.999 -0.254 9999.999 0.890 -0.130 9999.999 RESID 80 (V): 9999.999 0.094 9999.999 1.379 -0.773 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.056 -1.498 9999.999 RESID 82 (P): 9999.999 0.061 9999.999 -0.120 0.158 9999.999 RESID 83 (K): 9999.999 0.037 9999.999 0.273 0.565 9999.999 RESID 84 (A): 9999.999 -0.565 9999.999 0.631 -4.242 9999.999 RESID 85 (A): 9999.999 -1.217 9999.999 1.627 -4.396 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.697 9999.999 1.754 -0.993 9999.999 RESID 88 (D): 9999.999 -0.770 9999.999 2.422 -3.763 9999.999 RMS(OBS, PRED) for N (n=83): 4.75593 ppm Std.dev. of prediction error for HA: 0.512136 ppm Average of prediction error for HA: 0.172583 (> 3*0.512136/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.540739 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.53524 ppm RMS(OBS, PRED) for CB (n=79): 1.60255 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 10: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.591 -0.165 RESID 2 (P): CA 63.053 62.800 0.253 RESID 2 (P): CB 32.185 32.570 -0.385 RESID 3 (K): N 122.412 121.440 0.972 RESID 3 (K): HA 4.208 4.879 -0.671 RESID 3 (K): CA 56.095 54.779 1.316 RESID 3 (K): CB 33.225 33.281 -0.056 RESID 4 (T): N 117.267 117.313 -0.046 RESID 4 (T): HA 4.712 5.235 -0.523 RESID 4 (T): CA 60.400 60.914 -0.514 RESID 4 (T): CB 71.286 70.242 1.044 RESID 5 (I): N 124.469 122.419 2.050 RESID 5 (I): HA 3.759 4.779 -1.020 RESID 5 (I): CA 62.707 60.073 2.634 RESID 5 (I): CB 39.064 39.288 -0.224 RESID 6 (L): N 127.416 122.392 5.024 RESID 6 (L): HA 4.356 4.647 -0.291 RESID 6 (L): CA 55.221 54.258 0.963 RESID 6 (L): CB 42.775 43.309 -0.534 RESID 7 (G): N 105.743 107.258 -1.515 RESID 7 (G): CA 44.877 44.973 -0.096 RESID 8 (I): N 113.109 122.729 -9.620 RESID 8 (I): HA 5.444 5.128 0.316 RESID 8 (I): CA 59.305 58.932 0.373 RESID 8 (I): CB 42.148 42.001 0.147 RESID 9 (E): N 119.502 128.672 -9.170 RESID 9 (E): HA 4.767 5.146 -0.379 RESID 9 (E): CA 54.474 54.731 -0.257 RESID 9 (E): CB 33.785 33.248 0.537 RESID 10 (V): N 125.392 126.883 -1.491 RESID 10 (V): HA 3.969 4.062 -0.093 RESID 10 (V): CA 65.188 63.008 2.180 RESID 10 (V): CB 31.372 32.052 -0.680 RESID 11 (S): N 125.798 124.117 1.681 RESID 11 (S): HA 4.592 4.748 -0.156 RESID 11 (S): CA 58.350 57.312 1.038 RESID 11 (S): CB 64.580 63.871 0.709 RESID 12 (Q): N 123.552 118.754 4.798 RESID 12 (Q): HA 4.359 4.480 -0.121 RESID 12 (Q): CA 55.787 55.634 0.153 RESID 12 (Q): CB 31.617 29.159 2.458 RESID 13 (E): N 126.494 124.589 1.905 RESID 13 (E): CB 28.890 30.876 -1.986 RESID 14 (P): HA 4.109 4.695 -0.586 RESID 14 (P): CA 60.956 62.647 -1.691 RESID 14 (P): CB 32.958 31.859 1.099 RESID 15 (K): N 120.326 121.893 -1.567 RESID 15 (K): HA 3.874 4.357 -0.483 RESID 15 (K): CA 58.765 57.517 1.248 RESID 15 (K): CB 32.411 33.935 -1.524 RESID 16 (K): N 124.935 117.926 7.009 RESID 16 (K): HA 4.849 3.937 0.912 RESID 16 (K): CA 56.392 56.958 -0.566 RESID 16 (K): CB 34.892 30.178 4.714 RESID 17 (D): N 119.940 118.798 1.142 RESID 17 (D): HA 5.212 4.825 0.387 RESID 17 (D): CA 53.570 52.609 0.961 RESID 17 (D): CB 42.435 43.604 -1.169 RESID 18 (Y): N 121.043 122.336 -1.293 RESID 18 (Y): HA 4.618 5.049 -0.431 RESID 18 (Y): CA 58.053 56.811 1.242 RESID 18 (Y): CB 43.339 42.552 0.787 RESID 19 (L): N 124.290 124.947 -0.657 RESID 19 (L): HA 5.247 4.692 0.555 RESID 19 (L): CA 52.699 54.543 -1.844 RESID 19 (L): CB 44.091 43.745 0.346 RESID 20 (V): N 119.067 124.379 -5.312 RESID 20 (V): HA 3.641 3.920 -0.279 RESID 20 (V): CA 63.874 63.298 0.576 RESID 20 (V): CB 32.187 31.351 0.836 RESID 21 (G): N 115.330 114.648 0.682 RESID 21 (G): CA 44.467 45.530 -1.063 RESID 22 (D): N 124.099 120.522 3.577 RESID 22 (D): HA 4.609 4.754 -0.145 RESID 22 (D): CA 55.337 53.412 1.925 RESID 22 (D): CB 41.916 40.655 1.261 RESID 23 (S): N 116.410 120.097 -3.687 RESID 23 (S): HA 4.592 4.575 0.017 RESID 23 (S): CA 57.629 58.738 -1.109 RESID 23 (S): CB 63.960 64.535 -0.575 RESID 24 (L): N 121.276 118.964 2.312 RESID 24 (L): HA 4.255 3.372 0.883 RESID 24 (L): CA 55.291 54.922 0.369 RESID 24 (L): CB 42.211 40.541 1.670 RESID 25 (D): N 119.231 125.268 -6.037 RESID 25 (D): HA 4.577 4.542 0.035 RESID 25 (D): CA 53.549 53.147 0.402 RESID 25 (D): CB 38.818 41.596 -2.778 RESID 26 (L): N 121.168 123.634 -2.466 RESID 26 (L): HA 4.350 4.592 -0.242 RESID 26 (L): CA 53.656 55.301 -1.645 RESID 26 (L): CB 41.115 42.475 -1.360 RESID 27 (S): N 116.003 118.369 -2.366 RESID 27 (S): HA 3.929 4.916 -0.987 RESID 27 (S): CB 62.930 64.317 -1.387 RESID 28 (E): N 120.215 119.404 0.811 RESID 28 (E): HA 4.278 4.384 -0.106 RESID 28 (E): CA 55.780 56.643 -0.863 RESID 28 (E): CB 30.549 30.374 0.175 RESID 29 (G): N 105.496 107.634 -2.138 RESID 29 (G): CA 44.378 45.814 -1.436 RESID 30 (R): N 126.357 121.653 4.704 RESID 30 (R): HA 5.314 5.160 0.154 RESID 30 (R): CA 54.363 53.991 0.372 RESID 30 (R): CB 34.338 33.675 0.663 RESID 31 (F): N 119.500 116.618 2.882 RESID 31 (F): HA 5.475 5.648 -0.173 RESID 31 (F): CA 55.395 54.810 0.585 RESID 31 (F): CB 41.670 42.281 -0.611 RESID 32 (A): N 123.554 122.628 0.926 RESID 32 (A): HA 5.001 5.279 -0.278 RESID 32 (A): CA 50.076 50.236 -0.160 RESID 32 (A): CB 21.889 20.928 0.961 RESID 33 (V): N 123.669 123.180 0.489 RESID 33 (V): HA 4.282 5.077 -0.795 RESID 33 (V): CA 61.007 59.848 1.159 RESID 33 (V): CB 33.214 34.402 -1.188 RESID 34 (A): N 129.295 130.198 -0.903 RESID 34 (A): HA 4.900 5.733 -0.833 RESID 34 (A): CA 50.789 50.047 0.742 RESID 34 (A): CB 20.298 21.440 -1.142 RESID 35 (Y): N 120.004 124.731 -4.727 RESID 35 (Y): HA 5.424 4.947 0.477 RESID 35 (Y): CA 57.622 57.428 0.194 RESID 35 (Y): CB 42.266 40.708 1.558 RESID 36 (S): N 115.138 122.090 -6.952 RESID 36 (S): HA 4.191 4.135 0.056 RESID 36 (S): CA 60.453 60.873 -0.420 RESID 36 (S): CB 62.995 62.562 0.433 RESID 37 (N): N 121.102 118.640 2.462 RESID 37 (N): HA 4.873 4.713 0.160 RESID 37 (N): CA 51.967 51.878 0.089 RESID 37 (N): CB 37.153 38.166 -1.013 RESID 38 (D): N 113.921 116.169 -2.248 RESID 38 (D): HA 4.494 4.139 0.355 RESID 38 (D): CA 55.746 55.233 0.513 RESID 38 (D): CB 38.813 39.026 -0.213 RESID 39 (T): N 105.317 111.872 -6.555 RESID 39 (T): HA 4.707 5.152 -0.445 RESID 39 (T): CA 60.356 60.299 0.057 RESID 39 (T): CB 73.277 72.402 0.875 RESID 40 (M): N 119.201 122.721 -3.520 RESID 40 (M): HA 5.750 5.496 0.254 RESID 40 (M): CA 53.909 54.573 -0.664 RESID 40 (M): CB 35.892 36.714 -0.822 RESID 41 (E): N 121.387 122.557 -1.170 RESID 41 (E): HA 4.639 4.920 -0.281 RESID 41 (E): CA 54.744 55.025 -0.281 RESID 41 (E): CB 34.662 32.788 1.874 RESID 42 (E): N 125.928 123.330 2.598 RESID 42 (E): HA 4.823 5.102 -0.279 RESID 42 (E): CA 55.646 54.573 1.073 RESID 42 (E): CB 31.892 33.582 -1.690 RESID 43 (H): N 121.991 119.369 2.622 RESID 43 (H): HA 4.402 4.757 -0.355 RESID 43 (H): CA 54.297 54.687 -0.390 RESID 43 (H): CB 33.370 33.919 -0.549 RESID 44 (S): N 115.014 116.638 -1.624 RESID 44 (S): HA 5.092 5.034 0.058 RESID 44 (S): CA 57.312 56.510 0.802 RESID 44 (S): CB 63.984 65.178 -1.194 RESID 45 (F): N 124.570 122.810 1.760 RESID 45 (F): HA 4.426 4.064 0.362 RESID 45 (F): CA 58.951 58.805 0.146 RESID 45 (F): CB 38.791 37.408 1.383 RESID 46 (T): N 103.526 116.848 -13.322 RESID 46 (T): HA 4.385 4.225 0.160 RESID 46 (T): CA 60.783 62.676 -1.893 RESID 46 (T): CB 68.682 71.229 -2.547 RESID 47 (D): N 123.380 119.760 3.620 RESID 47 (D): HA 4.562 4.646 -0.084 RESID 47 (D): CA 54.888 53.538 1.350 RESID 47 (D): CB 41.133 40.958 0.175 RESID 48 (E): N 121.226 116.386 4.840 RESID 48 (E): HA 4.133 3.965 0.168 RESID 48 (E): CA 57.931 57.728 0.203 RESID 48 (E): CB 29.656 26.945 2.711 RESID 49 (G): N 112.660 106.231 6.429 RESID 49 (G): CA 44.945 45.683 -0.738 RESID 50 (V): N 121.672 120.418 1.254 RESID 50 (V): HA 4.582 4.622 -0.040 RESID 50 (V): CA 62.821 61.947 0.874 RESID 50 (V): CB 32.034 33.095 -1.061 RESID 51 (E): N 127.946 126.746 1.200 RESID 51 (E): HA 4.819 5.129 -0.310 RESID 51 (E): CA 54.887 55.001 -0.114 RESID 51 (E): CB 33.371 32.237 1.134 RESID 52 (I): N 126.322 126.363 -0.041 RESID 52 (I): HA 5.297 5.054 0.243 RESID 52 (I): CA 58.578 60.197 -1.619 RESID 52 (I): CB 38.247 40.012 -1.765 RESID 53 (S): N 123.595 121.414 2.181 RESID 53 (S): HA 4.991 5.153 -0.162 RESID 53 (S): CA 56.927 57.075 -0.148 RESID 53 (S): CB 66.893 66.681 0.212 RESID 54 (G): N 105.464 114.708 -9.244 RESID 54 (G): CA 45.100 45.208 -0.108 RESID 55 (Y): N 120.601 119.840 0.761 RESID 55 (Y): HA 4.634 4.516 0.118 RESID 55 (Y): CA 57.249 58.021 -0.772 RESID 55 (Y): CB 39.300 39.741 -0.441 RESID 56 (D): N 130.756 122.482 8.274 RESID 56 (D): HA 4.335 4.588 -0.253 RESID 56 (D): CA 51.930 52.839 -0.909 RESID 56 (D): CB 42.104 39.898 2.206 RESID 57 (A): N 127.595 127.705 -0.110 RESID 57 (A): HA 3.607 4.165 -0.558 RESID 57 (A): CA 53.247 54.564 -1.317 RESID 57 (A): CB 18.894 18.460 0.434 RESID 58 (Q): N 110.353 114.731 -4.378 RESID 58 (Q): HA 4.218 4.413 -0.195 RESID 58 (Q): CA 54.232 56.461 -2.229 RESID 58 (Q): CB 28.541 29.455 -0.914 RESID 59 (K): N 123.829 118.041 5.788 RESID 59 (K): HA 4.368 4.665 -0.297 RESID 59 (K): CA 54.732 55.556 -0.824 RESID 59 (K): CB 33.957 36.294 -2.337 RESID 60 (T): N 112.254 115.201 -2.947 RESID 60 (T): HA 4.001 4.920 -0.919 RESID 60 (T): CA 61.257 60.092 1.165 RESID 60 (T): CB 70.454 70.982 -0.528 RESID 61 (G): N 109.109 108.822 0.287 RESID 61 (G): CA 43.658 45.458 -1.800 RESID 62 (R): N 121.246 121.068 0.178 RESID 62 (R): HA 4.885 4.692 0.193 RESID 62 (R): CA 55.919 55.499 0.420 RESID 62 (R): CB 30.711 30.339 0.372 RESID 63 (Q): N 127.355 123.080 4.275 RESID 63 (Q): HA 4.599 4.937 -0.338 RESID 63 (Q): CA 55.406 54.288 1.118 RESID 63 (Q): CB 31.825 31.408 0.417 RESID 64 (T): N 120.262 116.575 3.687 RESID 64 (T): HA 4.747 4.777 -0.030 RESID 64 (T): CA 62.257 62.711 -0.454 RESID 64 (T): CB 69.384 69.887 -0.503 RESID 65 (L): N 103.173 125.404 -22.231 RESID 65 (L): HA 4.624 5.088 -0.464 RESID 65 (L): CA 52.864 53.715 -0.851 RESID 65 (L): CB 41.356 45.400 -4.044 RESID 66 (T): N 113.554 120.527 -6.973 RESID 66 (T): HA 4.582 4.848 -0.266 RESID 66 (T): CA 61.901 61.628 0.273 RESID 66 (T): CB 71.071 70.996 0.075 RESID 67 (L): N 131.077 125.839 5.238 RESID 67 (L): HA 5.493 5.467 0.026 RESID 67 (L): CA 54.817 53.898 0.919 RESID 67 (L): CB 42.984 43.330 -0.346 RESID 68 (H): N 123.965 121.198 2.767 RESID 68 (H): HA 5.185 5.546 -0.361 RESID 68 (H): CA 53.601 53.817 -0.216 RESID 68 (H): CB 30.628 33.470 -2.842 RESID 69 (Y): N 122.897 119.921 2.976 RESID 69 (Y): HA 4.516 4.959 -0.443 RESID 69 (Y): CA 58.797 55.623 3.174 RESID 69 (Y): CB 41.373 40.659 0.714 RESID 70 (Q): N 125.281 119.263 6.018 RESID 70 (Q): HA 3.530 3.902 -0.372 RESID 70 (Q): CA 56.551 58.095 -1.544 RESID 70 (Q): CB 26.259 27.429 -1.170 RESID 71 (G): N 103.587 108.299 -4.712 RESID 71 (G): CA 45.478 45.208 0.270 RESID 72 (H): N 121.081 118.644 2.437 RESID 72 (H): HA 4.593 4.754 -0.161 RESID 72 (H): CA 55.428 55.139 0.289 RESID 72 (H): CB 32.707 32.886 -0.179 RESID 73 (E): N 118.675 118.355 0.320 RESID 73 (E): HA 5.666 5.363 0.303 RESID 73 (E): CA 54.636 55.137 -0.501 RESID 73 (E): CB 33.790 33.463 0.327 RESID 74 (V): N 118.850 120.962 -2.112 RESID 74 (V): HA 4.463 4.879 -0.416 RESID 74 (V): CA 61.108 60.900 0.208 RESID 74 (V): CB 34.148 35.972 -1.824 RESID 75 (S): N 122.027 120.828 1.199 RESID 75 (S): HA 5.780 5.499 0.281 RESID 75 (S): CA 57.732 56.950 0.782 RESID 75 (S): CB 66.037 65.367 0.670 RESID 76 (F): N 118.193 117.958 0.235 RESID 76 (F): HA 4.863 5.104 -0.241 RESID 76 (F): CA 56.673 56.677 -0.004 RESID 76 (F): CB 40.279 41.235 -0.956 RESID 77 (D): N 120.491 120.193 0.298 RESID 77 (D): HA 5.806 5.700 0.106 RESID 77 (D): CA 53.073 53.239 -0.166 RESID 77 (D): CB 42.741 43.240 -0.499 RESID 78 (V): N 110.657 120.427 -9.770 RESID 78 (V): HA 5.047 5.003 0.044 RESID 78 (V): CA 59.053 59.455 -0.402 RESID 78 (V): CB 35.283 34.627 0.656 RESID 79 (L): N 122.939 125.448 -2.509 RESID 79 (L): HA 4.949 5.065 -0.116 RESID 79 (L): CA 54.177 53.012 1.165 RESID 79 (L): CB 45.105 45.191 -0.086 RESID 80 (V): N 126.472 123.318 3.154 RESID 80 (V): HA 4.715 4.920 -0.205 RESID 80 (V): CA 61.147 60.053 1.094 RESID 80 (V): CB 32.895 33.855 -0.960 RESID 81 (S): N 126.279 124.715 1.564 RESID 81 (S): CA 56.939 56.087 0.852 RESID 81 (S): CB 63.402 65.625 -2.223 RESID 82 (P): HA 4.505 4.443 0.062 RESID 82 (P): CA 62.559 64.048 -1.489 RESID 82 (P): CB 32.346 32.160 0.186 RESID 83 (K): N 120.496 115.910 4.586 RESID 83 (K): HA 4.201 4.657 -0.456 RESID 83 (K): CA 56.594 55.390 1.204 RESID 83 (K): CB 33.495 36.068 -2.573 RESID 84 (A): N 126.301 121.652 4.649 RESID 84 (A): HA 4.242 4.815 -0.573 RESID 84 (A): CA 52.163 51.339 0.824 RESID 84 (A): CB 19.155 22.975 -3.820 RESID 85 (A): N 121.954 122.642 -0.688 RESID 85 (A): HA 4.234 4.947 -0.713 RESID 85 (A): CA 52.147 51.082 1.065 RESID 85 (A): CB 19.355 20.796 -1.441 RESID 86 (L): N 124.450 120.087 4.363 RESID 87 (N): HA 4.871 5.813 -0.942 RESID 87 (N): CA 53.032 51.265 1.767 RESID 87 (N): CB 41.153 41.885 -0.732 RESID 88 (D): N 123.652 117.902 5.750 RESID 88 (D): HA 4.509 5.113 -0.604 RESID 88 (D): CA 54.734 53.675 1.059 RESID 88 (D): CB 41.045 43.710 -2.665 N HA C CA CB H RESID 2 (P): 9999.999 -0.165 9999.999 0.253 -0.385 9999.999 RESID 3 (K): 9999.999 -0.671 9999.999 1.316 -0.056 9999.999 RESID 4 (T): 9999.999 -0.523 9999.999 -0.514 1.044 9999.999 RESID 5 (I): 9999.999 -1.020 9999.999 2.634 -0.224 9999.999 RESID 6 (L): 9999.999 -0.291 9999.999 0.963 -0.534 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 -0.096 9999.999 9999.999 RESID 8 (I): 9999.999 0.316 9999.999 0.373 0.147 9999.999 RESID 9 (E): 9999.999 -0.379 9999.999 -0.257 0.537 9999.999 RESID 10 (V): 9999.999 -0.093 9999.999 2.180 -0.680 9999.999 RESID 11 (S): 9999.999 -0.156 9999.999 1.038 0.709 9999.999 RESID 12 (Q): 9999.999 -0.121 9999.999 0.153 2.458 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.986 9999.999 RESID 14 (P): 9999.999 -0.586 9999.999 -1.691 1.099 9999.999 RESID 15 (K): 9999.999 -0.483 9999.999 1.248 -1.524 9999.999 RESID 16 (K): 9999.999 0.912 9999.999 -0.566 4.714 9999.999 RESID 17 (D): 9999.999 0.387 9999.999 0.961 -1.169 9999.999 RESID 18 (Y): 9999.999 -0.431 9999.999 1.242 0.787 9999.999 RESID 19 (L): 9999.999 0.555 9999.999 -1.844 0.346 9999.999 RESID 20 (V): 9999.999 -0.279 9999.999 0.576 0.836 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -1.063 9999.999 9999.999 RESID 22 (D): 9999.999 -0.145 9999.999 1.925 1.261 9999.999 RESID 23 (S): 9999.999 0.017 9999.999 -1.109 -0.575 9999.999 RESID 24 (L): 9999.999 0.883 9999.999 0.369 1.670 9999.999 RESID 25 (D): 9999.999 0.035 9999.999 0.402 -2.778 9999.999 RESID 26 (L): 9999.999 -0.242 9999.999 -1.645 -1.360 9999.999 RESID 27 (S): 9999.999 -0.987 9999.999 9999.999 -1.387 9999.999 RESID 28 (E): 9999.999 -0.106 9999.999 -0.863 0.175 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.436 9999.999 9999.999 RESID 30 (R): 9999.999 0.154 9999.999 0.372 0.663 9999.999 RESID 31 (F): 9999.999 -0.173 9999.999 0.585 -0.611 9999.999 RESID 32 (A): 9999.999 -0.278 9999.999 -0.160 0.961 9999.999 RESID 33 (V): 9999.999 -0.795 9999.999 1.159 -1.188 9999.999 RESID 34 (A): 9999.999 -0.833 9999.999 0.742 -1.142 9999.999 RESID 35 (Y): 9999.999 0.477 9999.999 0.194 1.558 9999.999 RESID 36 (S): 9999.999 0.056 9999.999 -0.420 0.433 9999.999 RESID 37 (N): 9999.999 0.160 9999.999 0.089 -1.013 9999.999 RESID 38 (D): 9999.999 0.355 9999.999 0.513 -0.213 9999.999 RESID 39 (T): 9999.999 -0.445 9999.999 0.057 0.875 9999.999 RESID 40 (M): 9999.999 0.254 9999.999 -0.664 -0.822 9999.999 RESID 41 (E): 9999.999 -0.281 9999.999 -0.281 1.874 9999.999 RESID 42 (E): 9999.999 -0.279 9999.999 1.073 -1.690 9999.999 RESID 43 (H): 9999.999 -0.355 9999.999 -0.390 -0.549 9999.999 RESID 44 (S): 9999.999 0.058 9999.999 0.802 -1.194 9999.999 RESID 45 (F): 9999.999 0.362 9999.999 0.146 1.383 9999.999 RESID 46 (T): 9999.999 0.160 9999.999 -1.893 -2.547 9999.999 RESID 47 (D): 9999.999 -0.084 9999.999 1.350 0.175 9999.999 RESID 48 (E): 9999.999 0.168 9999.999 0.203 2.711 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -0.738 9999.999 9999.999 RESID 50 (V): 9999.999 -0.040 9999.999 0.874 -1.061 9999.999 RESID 51 (E): 9999.999 -0.310 9999.999 -0.114 1.134 9999.999 RESID 52 (I): 9999.999 0.243 9999.999 -1.619 -1.765 9999.999 RESID 53 (S): 9999.999 -0.162 9999.999 -0.148 0.212 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.108 9999.999 9999.999 RESID 55 (Y): 9999.999 0.118 9999.999 -0.772 -0.441 9999.999 RESID 56 (D): 9999.999 -0.253 9999.999 -0.909 2.206 9999.999 RESID 57 (A): 9999.999 -0.558 9999.999 -1.317 0.434 9999.999 RESID 58 (Q): 9999.999 -0.195 9999.999 -2.229 -0.914 9999.999 RESID 59 (K): 9999.999 -0.297 9999.999 -0.824 -2.337 9999.999 RESID 60 (T): 9999.999 -0.919 9999.999 1.165 -0.528 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.800 9999.999 9999.999 RESID 62 (R): 9999.999 0.193 9999.999 0.420 0.372 9999.999 RESID 63 (Q): 9999.999 -0.338 9999.999 1.118 0.417 9999.999 RESID 64 (T): 9999.999 -0.030 9999.999 -0.454 -0.503 9999.999 RESID 65 (L): 9999.999 -0.464 9999.999 -0.851 -4.044 9999.999 RESID 66 (T): 9999.999 -0.266 9999.999 0.273 0.075 9999.999 RESID 67 (L): 9999.999 0.026 9999.999 0.919 -0.346 9999.999 RESID 68 (H): 9999.999 -0.361 9999.999 -0.216 -2.842 9999.999 RESID 69 (Y): 9999.999 -0.443 9999.999 3.174 0.714 9999.999 RESID 70 (Q): 9999.999 -0.372 9999.999 -1.544 -1.170 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.270 9999.999 9999.999 RESID 72 (H): 9999.999 -0.161 9999.999 0.289 -0.179 9999.999 RESID 73 (E): 9999.999 0.303 9999.999 -0.501 0.327 9999.999 RESID 74 (V): 9999.999 -0.416 9999.999 0.208 -1.824 9999.999 RESID 75 (S): 9999.999 0.281 9999.999 0.782 0.670 9999.999 RESID 76 (F): 9999.999 -0.241 9999.999 -0.004 -0.956 9999.999 RESID 77 (D): 9999.999 0.106 9999.999 -0.166 -0.499 9999.999 RESID 78 (V): 9999.999 0.044 9999.999 -0.402 0.656 9999.999 RESID 79 (L): 9999.999 -0.116 9999.999 1.165 -0.086 9999.999 RESID 80 (V): 9999.999 -0.205 9999.999 1.094 -0.960 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 0.852 -2.223 9999.999 RESID 82 (P): 9999.999 0.062 9999.999 -1.489 0.186 9999.999 RESID 83 (K): 9999.999 -0.456 9999.999 1.204 -2.573 9999.999 RESID 84 (A): 9999.999 -0.573 9999.999 0.824 -3.820 9999.999 RESID 85 (A): 9999.999 -0.713 9999.999 1.065 -1.441 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.942 9999.999 1.767 -0.732 9999.999 RESID 88 (D): 9999.999 -0.604 9999.999 1.059 -2.665 9999.999 RMS(OBS, PRED) for N (n=83): 4.91091 ppm Std.dev. of prediction error for HA: 0.433405 ppm Average of prediction error for HA: 0.195216 (> 3*0.433405/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.475786 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.08128 ppm RMS(OBS, PRED) for CB (n=79): 1.50991 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 11: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.566 -0.140 RESID 2 (P): CA 63.053 62.507 0.546 RESID 2 (P): CB 32.185 32.570 -0.385 RESID 3 (K): N 122.412 121.357 1.055 RESID 3 (K): HA 4.208 4.878 -0.670 RESID 3 (K): CA 56.095 54.959 1.136 RESID 3 (K): CB 33.225 32.895 0.330 RESID 4 (T): N 117.267 117.726 -0.459 RESID 4 (T): HA 4.712 5.206 -0.494 RESID 4 (T): CA 60.400 60.903 -0.503 RESID 4 (T): CB 71.286 70.254 1.032 RESID 5 (I): N 124.469 121.996 2.473 RESID 5 (I): HA 3.759 4.507 -0.748 RESID 5 (I): CA 62.707 60.636 2.071 RESID 5 (I): CB 39.064 39.203 -0.139 RESID 6 (L): N 127.416 123.591 3.825 RESID 6 (L): HA 4.356 4.666 -0.310 RESID 6 (L): CA 55.221 54.144 1.077 RESID 6 (L): CB 42.775 44.188 -1.413 RESID 7 (G): N 105.743 106.936 -1.193 RESID 7 (G): CA 44.877 45.257 -0.380 RESID 8 (I): N 113.109 122.615 -9.506 RESID 8 (I): HA 5.444 5.066 0.378 RESID 8 (I): CA 59.305 58.980 0.325 RESID 8 (I): CB 42.148 42.018 0.130 RESID 9 (E): N 119.502 128.137 -8.635 RESID 9 (E): HA 4.767 5.107 -0.340 RESID 9 (E): CA 54.474 54.442 0.032 RESID 9 (E): CB 33.785 33.024 0.761 RESID 10 (V): N 125.392 126.675 -1.283 RESID 10 (V): HA 3.969 4.112 -0.143 RESID 10 (V): CA 65.188 63.289 1.899 RESID 10 (V): CB 31.372 31.799 -0.427 RESID 11 (S): N 125.798 125.096 0.702 RESID 11 (S): HA 4.592 4.789 -0.197 RESID 11 (S): CA 58.350 57.199 1.151 RESID 11 (S): CB 64.580 64.241 0.339 RESID 12 (Q): N 123.552 121.143 2.409 RESID 12 (Q): HA 4.359 4.657 -0.298 RESID 12 (Q): CA 55.787 56.250 -0.463 RESID 12 (Q): CB 31.617 29.747 1.870 RESID 13 (E): N 126.494 123.773 2.721 RESID 13 (E): CB 28.890 30.435 -1.545 RESID 14 (P): HA 4.109 4.198 -0.089 RESID 14 (P): CA 60.956 62.362 -1.406 RESID 14 (P): CB 32.958 31.821 1.137 RESID 15 (K): N 120.326 121.809 -1.483 RESID 15 (K): HA 3.874 4.308 -0.434 RESID 15 (K): CA 58.765 57.501 1.264 RESID 15 (K): CB 32.411 33.635 -1.224 RESID 16 (K): N 124.935 119.663 5.272 RESID 16 (K): HA 4.849 3.588 1.261 RESID 16 (K): CA 56.392 56.959 -0.567 RESID 16 (K): CB 34.892 29.823 5.069 RESID 17 (D): N 119.940 118.208 1.732 RESID 17 (D): HA 5.212 4.805 0.407 RESID 17 (D): CA 53.570 52.712 0.858 RESID 17 (D): CB 42.435 42.655 -0.220 RESID 18 (Y): N 121.043 122.962 -1.919 RESID 18 (Y): HA 4.618 5.105 -0.487 RESID 18 (Y): CA 58.053 56.823 1.230 RESID 18 (Y): CB 43.339 42.356 0.983 RESID 19 (L): N 124.290 124.334 -0.044 RESID 19 (L): HA 5.247 4.649 0.598 RESID 19 (L): CA 52.699 54.295 -1.596 RESID 19 (L): CB 44.091 44.104 -0.013 RESID 20 (V): N 119.067 126.466 -7.399 RESID 20 (V): HA 3.641 3.565 0.076 RESID 20 (V): CA 63.874 65.439 -1.565 RESID 20 (V): CB 32.187 31.547 0.640 RESID 21 (G): N 115.330 115.339 -0.009 RESID 21 (G): CA 44.467 45.372 -0.905 RESID 22 (D): N 124.099 121.136 2.963 RESID 22 (D): HA 4.609 4.917 -0.308 RESID 22 (D): CA 55.337 55.686 -0.349 RESID 22 (D): CB 41.916 43.004 -1.088 RESID 23 (S): N 116.410 112.775 3.635 RESID 23 (S): HA 4.592 4.600 -0.008 RESID 23 (S): CA 57.629 59.487 -1.858 RESID 23 (S): CB 63.960 61.942 2.018 RESID 24 (L): N 121.276 120.426 0.850 RESID 24 (L): HA 4.255 3.340 0.915 RESID 24 (L): CA 55.291 55.045 0.246 RESID 24 (L): CB 42.211 40.850 1.361 RESID 25 (D): N 119.231 125.470 -6.239 RESID 25 (D): HA 4.577 4.858 -0.281 RESID 25 (D): CA 53.549 53.487 0.062 RESID 25 (D): CB 38.818 41.021 -2.203 RESID 26 (L): N 121.168 123.516 -2.348 RESID 26 (L): HA 4.350 4.677 -0.327 RESID 26 (L): CA 53.656 54.250 -0.594 RESID 26 (L): CB 41.115 43.289 -2.174 RESID 27 (S): N 116.003 122.871 -6.868 RESID 27 (S): HA 3.929 4.881 -0.952 RESID 27 (S): CB 62.930 64.880 -1.950 RESID 28 (E): N 120.215 120.928 -0.713 RESID 28 (E): HA 4.278 4.359 -0.081 RESID 28 (E): CA 55.780 56.612 -0.832 RESID 28 (E): CB 30.549 30.306 0.243 RESID 29 (G): N 105.496 107.806 -2.310 RESID 29 (G): CA 44.378 46.384 -2.006 RESID 30 (R): N 126.357 120.902 5.455 RESID 30 (R): HA 5.314 5.001 0.313 RESID 30 (R): CA 54.363 54.053 0.310 RESID 30 (R): CB 34.338 33.434 0.904 RESID 31 (F): N 119.500 116.820 2.680 RESID 31 (F): HA 5.475 5.793 -0.318 RESID 31 (F): CA 55.395 54.883 0.512 RESID 31 (F): CB 41.670 42.349 -0.679 RESID 32 (A): N 123.554 122.731 0.823 RESID 32 (A): HA 5.001 5.197 -0.196 RESID 32 (A): CA 50.076 50.439 -0.363 RESID 32 (A): CB 21.889 20.999 0.890 RESID 33 (V): N 123.669 124.208 -0.539 RESID 33 (V): HA 4.282 5.027 -0.745 RESID 33 (V): CA 61.007 59.821 1.186 RESID 33 (V): CB 33.214 34.548 -1.334 RESID 34 (A): N 129.295 130.270 -0.975 RESID 34 (A): HA 4.900 5.739 -0.839 RESID 34 (A): CA 50.789 50.006 0.783 RESID 34 (A): CB 20.298 21.484 -1.186 RESID 35 (Y): N 120.004 124.851 -4.847 RESID 35 (Y): HA 5.424 4.936 0.488 RESID 35 (Y): CA 57.622 57.337 0.285 RESID 35 (Y): CB 42.266 40.559 1.707 RESID 36 (S): N 115.138 122.259 -7.121 RESID 36 (S): HA 4.191 4.127 0.064 RESID 36 (S): CA 60.453 60.891 -0.438 RESID 36 (S): CB 62.995 62.540 0.455 RESID 37 (N): N 121.102 118.581 2.521 RESID 37 (N): HA 4.873 4.713 0.160 RESID 37 (N): CA 51.967 51.873 0.094 RESID 37 (N): CB 37.153 38.155 -1.002 RESID 38 (D): N 113.921 119.297 -5.376 RESID 38 (D): HA 4.494 4.274 0.220 RESID 38 (D): CA 55.746 54.881 0.865 RESID 38 (D): CB 38.813 39.344 -0.531 RESID 39 (T): N 105.317 113.762 -8.445 RESID 39 (T): HA 4.707 5.130 -0.423 RESID 39 (T): CA 60.356 60.997 -0.641 RESID 39 (T): CB 73.277 73.412 -0.135 RESID 40 (M): N 119.201 123.142 -3.941 RESID 40 (M): HA 5.750 5.482 0.268 RESID 40 (M): CA 53.909 54.384 -0.475 RESID 40 (M): CB 35.892 36.869 -0.977 RESID 41 (E): N 121.387 122.348 -0.961 RESID 41 (E): HA 4.639 5.008 -0.369 RESID 41 (E): CA 54.744 54.983 -0.239 RESID 41 (E): CB 34.662 33.181 1.481 RESID 42 (E): N 125.928 121.593 4.335 RESID 42 (E): HA 4.823 5.362 -0.539 RESID 42 (E): CA 55.646 54.668 0.978 RESID 42 (E): CB 31.892 33.632 -1.740 RESID 43 (H): N 121.991 119.275 2.716 RESID 43 (H): HA 4.402 4.757 -0.355 RESID 43 (H): CA 54.297 54.572 -0.275 RESID 43 (H): CB 33.370 32.814 0.556 RESID 44 (S): N 115.014 117.303 -2.289 RESID 44 (S): HA 5.092 4.444 0.648 RESID 44 (S): CA 57.312 57.634 -0.322 RESID 44 (S): CB 63.984 64.100 -0.116 RESID 45 (F): N 124.570 127.522 -2.952 RESID 45 (F): HA 4.426 4.060 0.366 RESID 45 (F): CA 58.951 62.134 -3.183 RESID 45 (F): CB 38.791 39.531 -0.740 RESID 46 (T): N 103.526 111.845 -8.319 RESID 46 (T): HA 4.385 4.168 0.217 RESID 46 (T): CA 60.783 65.515 -4.732 RESID 46 (T): CB 68.682 68.431 0.251 RESID 47 (D): N 123.380 121.781 1.599 RESID 47 (D): HA 4.562 4.471 0.091 RESID 47 (D): CA 54.888 54.361 0.527 RESID 47 (D): CB 41.133 41.488 -0.355 RESID 48 (E): N 121.226 124.141 -2.915 RESID 48 (E): HA 4.133 4.318 -0.185 RESID 48 (E): CA 57.931 55.761 2.170 RESID 48 (E): CB 29.656 27.844 1.812 RESID 49 (G): N 112.660 111.388 1.272 RESID 49 (G): CA 44.945 45.647 -0.702 RESID 50 (V): N 121.672 115.783 5.889 RESID 50 (V): HA 4.582 4.633 -0.051 RESID 50 (V): CA 62.821 60.400 2.421 RESID 50 (V): CB 32.034 34.134 -2.100 RESID 51 (E): N 127.946 125.703 2.243 RESID 51 (E): HA 4.819 5.027 -0.208 RESID 51 (E): CA 54.887 54.861 0.026 RESID 51 (E): CB 33.371 32.855 0.516 RESID 52 (I): N 126.322 124.653 1.669 RESID 52 (I): HA 5.297 4.950 0.347 RESID 52 (I): CA 58.578 60.195 -1.617 RESID 52 (I): CB 38.247 39.974 -1.727 RESID 53 (S): N 123.595 121.238 2.357 RESID 53 (S): HA 4.991 5.106 -0.115 RESID 53 (S): CA 56.927 56.704 0.223 RESID 53 (S): CB 66.893 66.615 0.278 RESID 54 (G): N 105.464 114.518 -9.054 RESID 54 (G): CA 45.100 45.375 -0.275 RESID 55 (Y): N 120.601 120.384 0.217 RESID 55 (Y): HA 4.634 4.672 -0.038 RESID 55 (Y): CA 57.249 57.162 0.087 RESID 55 (Y): CB 39.300 39.915 -0.615 RESID 56 (D): N 130.756 123.213 7.543 RESID 56 (D): HA 4.335 4.496 -0.161 RESID 56 (D): CA 51.930 53.359 -1.429 RESID 56 (D): CB 42.104 40.749 1.355 RESID 57 (A): N 127.595 128.136 -0.541 RESID 57 (A): HA 3.607 4.036 -0.429 RESID 57 (A): CA 53.247 53.696 -0.449 RESID 57 (A): CB 18.894 18.548 0.346 RESID 58 (Q): N 110.353 114.328 -3.975 RESID 58 (Q): HA 4.218 4.421 -0.203 RESID 58 (Q): CA 54.232 55.424 -1.192 RESID 58 (Q): CB 28.541 29.343 -0.802 RESID 59 (K): N 123.829 117.905 5.924 RESID 59 (K): HA 4.368 4.702 -0.334 RESID 59 (K): CA 54.732 55.759 -1.027 RESID 59 (K): CB 33.957 35.616 -1.659 RESID 60 (T): N 112.254 112.916 -0.662 RESID 60 (T): HA 4.001 4.514 -0.513 RESID 60 (T): CA 61.257 62.607 -1.350 RESID 60 (T): CB 70.454 69.708 0.746 RESID 61 (G): N 109.109 111.373 -2.264 RESID 61 (G): CA 43.658 46.504 -2.846 RESID 62 (R): N 121.246 118.253 2.993 RESID 62 (R): HA 4.885 4.327 0.558 RESID 62 (R): CA 55.919 56.979 -1.060 RESID 62 (R): CB 30.711 28.712 1.999 RESID 63 (Q): N 127.355 117.605 9.750 RESID 63 (Q): HA 4.599 4.989 -0.390 RESID 63 (Q): CA 55.406 54.318 1.088 RESID 63 (Q): CB 31.825 31.729 0.096 RESID 64 (T): N 120.262 118.123 2.139 RESID 64 (T): HA 4.747 4.987 -0.240 RESID 64 (T): CA 62.257 62.286 -0.029 RESID 64 (T): CB 69.384 70.748 -1.364 RESID 65 (L): N 103.173 120.711 -17.538 RESID 65 (L): HA 4.624 5.005 -0.381 RESID 65 (L): CA 52.864 53.705 -0.841 RESID 65 (L): CB 41.356 45.528 -4.172 RESID 66 (T): N 113.554 109.027 4.527 RESID 66 (T): HA 4.582 5.474 -0.892 RESID 66 (T): CA 61.901 60.449 1.452 RESID 66 (T): CB 71.071 71.784 -0.713 RESID 67 (L): N 131.077 123.206 7.871 RESID 67 (L): HA 5.493 5.398 0.095 RESID 67 (L): CA 54.817 53.867 0.950 RESID 67 (L): CB 42.984 43.332 -0.348 RESID 68 (H): N 123.965 123.857 0.108 RESID 68 (H): HA 5.185 5.667 -0.482 RESID 68 (H): CA 53.601 54.751 -1.150 RESID 68 (H): CB 30.628 33.206 -2.578 RESID 69 (Y): N 122.897 127.824 -4.927 RESID 69 (Y): HA 4.516 4.650 -0.134 RESID 69 (Y): CA 58.797 57.236 1.561 RESID 69 (Y): CB 41.373 41.516 -0.143 RESID 70 (Q): N 125.281 126.856 -1.575 RESID 70 (Q): HA 3.530 3.760 -0.230 RESID 70 (Q): CA 56.551 56.593 -0.042 RESID 70 (Q): CB 26.259 26.729 -0.470 RESID 71 (G): N 103.587 104.540 -0.953 RESID 71 (G): CA 45.478 45.123 0.355 RESID 72 (H): N 121.081 120.460 0.621 RESID 72 (H): HA 4.593 4.447 0.146 RESID 72 (H): CA 55.428 56.769 -1.341 RESID 72 (H): CB 32.707 30.760 1.947 RESID 73 (E): N 118.675 124.697 -6.022 RESID 73 (E): HA 5.666 5.173 0.493 RESID 73 (E): CA 54.636 55.741 -1.105 RESID 73 (E): CB 33.790 33.667 0.123 RESID 74 (V): N 118.850 126.516 -7.666 RESID 74 (V): HA 4.463 4.794 -0.331 RESID 74 (V): CA 61.108 60.483 0.625 RESID 74 (V): CB 34.148 35.519 -1.371 RESID 75 (S): N 122.027 122.392 -0.365 RESID 75 (S): HA 5.780 5.004 0.776 RESID 75 (S): CA 57.732 57.698 0.034 RESID 75 (S): CB 66.037 64.072 1.965 RESID 76 (F): N 118.193 123.885 -5.692 RESID 76 (F): HA 4.863 5.131 -0.268 RESID 76 (F): CA 56.673 56.553 0.120 RESID 76 (F): CB 40.279 44.297 -4.018 RESID 77 (D): N 120.491 118.981 1.510 RESID 77 (D): HA 5.806 5.542 0.264 RESID 77 (D): CA 53.073 52.381 0.692 RESID 77 (D): CB 42.741 44.888 -2.147 RESID 78 (V): N 110.657 120.340 -9.683 RESID 78 (V): HA 5.047 4.909 0.138 RESID 78 (V): CA 59.053 59.402 -0.349 RESID 78 (V): CB 35.283 34.663 0.620 RESID 79 (L): N 122.939 128.501 -5.562 RESID 79 (L): HA 4.949 4.870 0.079 RESID 79 (L): CA 54.177 54.425 -0.248 RESID 79 (L): CB 45.105 45.989 -0.884 RESID 80 (V): N 126.472 126.551 -0.079 RESID 80 (V): HA 4.715 4.717 -0.002 RESID 80 (V): CA 61.147 60.236 0.911 RESID 80 (V): CB 32.895 33.727 -0.832 RESID 81 (S): N 126.279 124.996 1.283 RESID 81 (S): CA 56.939 55.737 1.202 RESID 81 (S): CB 63.402 64.589 -1.187 RESID 82 (P): HA 4.505 4.563 -0.058 RESID 82 (P): CA 62.559 62.177 0.382 RESID 82 (P): CB 32.346 32.897 -0.551 RESID 83 (K): N 120.496 121.590 -1.094 RESID 83 (K): HA 4.201 4.473 -0.272 RESID 83 (K): CA 56.594 56.846 -0.252 RESID 83 (K): CB 33.495 33.127 0.368 RESID 84 (A): N 126.301 123.731 2.570 RESID 84 (A): HA 4.242 4.756 -0.514 RESID 84 (A): CA 52.163 51.325 0.838 RESID 84 (A): CB 19.155 22.831 -3.676 RESID 85 (A): N 121.954 120.936 1.018 RESID 85 (A): HA 4.234 5.190 -0.956 RESID 85 (A): CA 52.147 50.562 1.585 RESID 85 (A): CB 19.355 22.052 -2.697 RESID 86 (L): N 124.450 118.567 5.883 RESID 87 (N): HA 4.871 5.661 -0.790 RESID 87 (N): CA 53.032 51.590 1.442 RESID 87 (N): CB 41.153 42.121 -0.968 RESID 88 (D): N 123.652 119.986 3.666 RESID 88 (D): HA 4.509 5.000 -0.491 RESID 88 (D): CA 54.734 53.121 1.613 RESID 88 (D): CB 41.045 42.675 -1.630 N HA C CA CB H RESID 2 (P): 9999.999 -0.140 9999.999 0.546 -0.385 9999.999 RESID 3 (K): 9999.999 -0.670 9999.999 1.136 0.330 9999.999 RESID 4 (T): 9999.999 -0.494 9999.999 -0.503 1.032 9999.999 RESID 5 (I): 9999.999 -0.748 9999.999 2.071 -0.139 9999.999 RESID 6 (L): 9999.999 -0.310 9999.999 1.077 -1.413 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 -0.380 9999.999 9999.999 RESID 8 (I): 9999.999 0.378 9999.999 0.325 0.130 9999.999 RESID 9 (E): 9999.999 -0.340 9999.999 0.032 0.761 9999.999 RESID 10 (V): 9999.999 -0.143 9999.999 1.899 -0.427 9999.999 RESID 11 (S): 9999.999 -0.197 9999.999 1.151 0.339 9999.999 RESID 12 (Q): 9999.999 -0.298 9999.999 -0.463 1.870 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.545 9999.999 RESID 14 (P): 9999.999 -0.089 9999.999 -1.406 1.137 9999.999 RESID 15 (K): 9999.999 -0.434 9999.999 1.264 -1.224 9999.999 RESID 16 (K): 9999.999 1.261 9999.999 -0.567 5.069 9999.999 RESID 17 (D): 9999.999 0.407 9999.999 0.858 -0.220 9999.999 RESID 18 (Y): 9999.999 -0.487 9999.999 1.230 0.983 9999.999 RESID 19 (L): 9999.999 0.598 9999.999 -1.596 -0.013 9999.999 RESID 20 (V): 9999.999 0.076 9999.999 -1.565 0.640 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.905 9999.999 9999.999 RESID 22 (D): 9999.999 -0.308 9999.999 -0.349 -1.088 9999.999 RESID 23 (S): 9999.999 -0.008 9999.999 -1.858 2.018 9999.999 RESID 24 (L): 9999.999 0.915 9999.999 0.246 1.361 9999.999 RESID 25 (D): 9999.999 -0.281 9999.999 0.062 -2.203 9999.999 RESID 26 (L): 9999.999 -0.327 9999.999 -0.594 -2.174 9999.999 RESID 27 (S): 9999.999 -0.952 9999.999 9999.999 -1.950 9999.999 RESID 28 (E): 9999.999 -0.081 9999.999 -0.832 0.243 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -2.006 9999.999 9999.999 RESID 30 (R): 9999.999 0.313 9999.999 0.310 0.904 9999.999 RESID 31 (F): 9999.999 -0.318 9999.999 0.512 -0.679 9999.999 RESID 32 (A): 9999.999 -0.196 9999.999 -0.363 0.890 9999.999 RESID 33 (V): 9999.999 -0.745 9999.999 1.186 -1.334 9999.999 RESID 34 (A): 9999.999 -0.839 9999.999 0.783 -1.186 9999.999 RESID 35 (Y): 9999.999 0.488 9999.999 0.285 1.707 9999.999 RESID 36 (S): 9999.999 0.064 9999.999 -0.438 0.455 9999.999 RESID 37 (N): 9999.999 0.160 9999.999 0.094 -1.002 9999.999 RESID 38 (D): 9999.999 0.220 9999.999 0.865 -0.531 9999.999 RESID 39 (T): 9999.999 -0.423 9999.999 -0.641 -0.135 9999.999 RESID 40 (M): 9999.999 0.268 9999.999 -0.475 -0.977 9999.999 RESID 41 (E): 9999.999 -0.369 9999.999 -0.239 1.481 9999.999 RESID 42 (E): 9999.999 -0.539 9999.999 0.978 -1.740 9999.999 RESID 43 (H): 9999.999 -0.355 9999.999 -0.275 0.556 9999.999 RESID 44 (S): 9999.999 0.648 9999.999 -0.322 -0.116 9999.999 RESID 45 (F): 9999.999 0.366 9999.999 -3.183 -0.740 9999.999 RESID 46 (T): 9999.999 0.217 9999.999 -4.732 0.251 9999.999 RESID 47 (D): 9999.999 0.091 9999.999 0.527 -0.355 9999.999 RESID 48 (E): 9999.999 -0.185 9999.999 2.170 1.812 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -0.702 9999.999 9999.999 RESID 50 (V): 9999.999 -0.051 9999.999 2.421 -2.100 9999.999 RESID 51 (E): 9999.999 -0.208 9999.999 0.026 0.516 9999.999 RESID 52 (I): 9999.999 0.347 9999.999 -1.617 -1.727 9999.999 RESID 53 (S): 9999.999 -0.115 9999.999 0.223 0.278 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.275 9999.999 9999.999 RESID 55 (Y): 9999.999 -0.038 9999.999 0.087 -0.615 9999.999 RESID 56 (D): 9999.999 -0.161 9999.999 -1.429 1.355 9999.999 RESID 57 (A): 9999.999 -0.429 9999.999 -0.449 0.346 9999.999 RESID 58 (Q): 9999.999 -0.203 9999.999 -1.192 -0.802 9999.999 RESID 59 (K): 9999.999 -0.334 9999.999 -1.027 -1.659 9999.999 RESID 60 (T): 9999.999 -0.513 9999.999 -1.350 0.746 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -2.846 9999.999 9999.999 RESID 62 (R): 9999.999 0.558 9999.999 -1.060 1.999 9999.999 RESID 63 (Q): 9999.999 -0.390 9999.999 1.088 0.096 9999.999 RESID 64 (T): 9999.999 -0.240 9999.999 -0.029 -1.364 9999.999 RESID 65 (L): 9999.999 -0.381 9999.999 -0.841 -4.172 9999.999 RESID 66 (T): 9999.999 -0.892 9999.999 1.452 -0.713 9999.999 RESID 67 (L): 9999.999 0.095 9999.999 0.950 -0.348 9999.999 RESID 68 (H): 9999.999 -0.482 9999.999 -1.150 -2.578 9999.999 RESID 69 (Y): 9999.999 -0.134 9999.999 1.561 -0.143 9999.999 RESID 70 (Q): 9999.999 -0.230 9999.999 -0.042 -0.470 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.355 9999.999 9999.999 RESID 72 (H): 9999.999 0.146 9999.999 -1.341 1.947 9999.999 RESID 73 (E): 9999.999 0.493 9999.999 -1.105 0.123 9999.999 RESID 74 (V): 9999.999 -0.331 9999.999 0.625 -1.371 9999.999 RESID 75 (S): 9999.999 0.776 9999.999 0.034 1.965 9999.999 RESID 76 (F): 9999.999 -0.268 9999.999 0.120 -4.018 9999.999 RESID 77 (D): 9999.999 0.264 9999.999 0.692 -2.147 9999.999 RESID 78 (V): 9999.999 0.138 9999.999 -0.349 0.620 9999.999 RESID 79 (L): 9999.999 0.079 9999.999 -0.248 -0.884 9999.999 RESID 80 (V): 9999.999 -0.002 9999.999 0.911 -0.832 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.202 -1.187 9999.999 RESID 82 (P): 9999.999 -0.058 9999.999 0.382 -0.551 9999.999 RESID 83 (K): 9999.999 -0.272 9999.999 -0.252 0.368 9999.999 RESID 84 (A): 9999.999 -0.514 9999.999 0.838 -3.676 9999.999 RESID 85 (A): 9999.999 -0.956 9999.999 1.585 -2.697 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.790 9999.999 1.442 -0.968 9999.999 RESID 88 (D): 9999.999 -0.491 9999.999 1.613 -1.630 9999.999 RMS(OBS, PRED) for N (n=83): 4.75873 ppm Std.dev. of prediction error for HA: 0.470227 ppm Average of prediction error for HA: 0.149007 (> 3*0.470227/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.493521 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.22406 ppm RMS(OBS, PRED) for CB (n=79): 1.53577 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 12: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.581 -0.155 RESID 2 (P): CA 63.053 62.783 0.270 RESID 2 (P): CB 32.185 32.503 -0.318 RESID 3 (K): N 122.412 121.457 0.955 RESID 3 (K): HA 4.208 4.867 -0.659 RESID 3 (K): CA 56.095 54.772 1.323 RESID 3 (K): CB 33.225 33.315 -0.090 RESID 4 (T): N 117.267 117.124 0.143 RESID 4 (T): HA 4.712 5.322 -0.610 RESID 4 (T): CA 60.400 60.813 -0.413 RESID 4 (T): CB 71.286 70.989 0.297 RESID 5 (I): N 124.469 122.035 2.434 RESID 5 (I): HA 3.759 4.531 -0.772 RESID 5 (I): CA 62.707 61.044 1.663 RESID 5 (I): CB 39.064 39.253 -0.189 RESID 6 (L): N 127.416 120.975 6.441 RESID 6 (L): HA 4.356 4.810 -0.454 RESID 6 (L): CA 55.221 54.630 0.591 RESID 6 (L): CB 42.775 43.785 -1.010 RESID 7 (G): N 105.743 107.772 -2.029 RESID 7 (G): CA 44.877 44.200 0.677 RESID 8 (I): N 113.109 124.159 -11.050 RESID 8 (I): HA 5.444 5.040 0.404 RESID 8 (I): CA 59.305 59.496 -0.191 RESID 8 (I): CB 42.148 41.162 0.986 RESID 9 (E): N 119.502 124.545 -5.043 RESID 9 (E): HA 4.767 4.951 -0.184 RESID 9 (E): CA 54.474 54.310 0.164 RESID 9 (E): CB 33.785 32.807 0.978 RESID 10 (V): N 125.392 125.339 0.053 RESID 10 (V): HA 3.969 2.296 1.673 RESID 10 (V): CA 65.188 62.537 2.651 RESID 10 (V): CB 31.372 31.612 -0.240 RESID 11 (S): N 125.798 124.794 1.004 RESID 11 (S): HA 4.592 4.646 -0.054 RESID 11 (S): CA 58.350 57.548 0.802 RESID 11 (S): CB 64.580 64.590 -0.010 RESID 12 (Q): N 123.552 119.212 4.340 RESID 12 (Q): HA 4.359 4.576 -0.217 RESID 12 (Q): CA 55.787 56.062 -0.275 RESID 12 (Q): CB 31.617 29.406 2.211 RESID 13 (E): N 126.494 123.389 3.105 RESID 13 (E): CB 28.890 30.556 -1.666 RESID 14 (P): HA 4.109 4.686 -0.577 RESID 14 (P): CA 60.956 62.711 -1.755 RESID 14 (P): CB 32.958 32.011 0.947 RESID 15 (K): N 120.326 121.807 -1.481 RESID 15 (K): HA 3.874 4.286 -0.412 RESID 15 (K): CA 58.765 57.482 1.283 RESID 15 (K): CB 32.411 33.643 -1.232 RESID 16 (K): N 124.935 119.521 5.414 RESID 16 (K): HA 4.849 3.543 1.306 RESID 16 (K): CA 56.392 56.923 -0.531 RESID 16 (K): CB 34.892 29.822 5.070 RESID 17 (D): N 119.940 117.249 2.691 RESID 17 (D): HA 5.212 4.766 0.446 RESID 17 (D): CA 53.570 52.384 1.186 RESID 17 (D): CB 42.435 43.572 -1.137 RESID 18 (Y): N 121.043 119.199 1.844 RESID 18 (Y): HA 4.618 5.410 -0.792 RESID 18 (Y): CA 58.053 55.456 2.597 RESID 18 (Y): CB 43.339 41.703 1.636 RESID 19 (L): N 124.290 120.601 3.689 RESID 19 (L): HA 5.247 4.690 0.557 RESID 19 (L): CA 52.699 53.893 -1.194 RESID 19 (L): CB 44.091 43.203 0.888 RESID 20 (V): N 119.067 118.775 0.292 RESID 20 (V): HA 3.641 3.904 -0.263 RESID 20 (V): CA 63.874 63.584 0.290 RESID 20 (V): CB 32.187 31.324 0.863 RESID 21 (G): N 115.330 114.803 0.527 RESID 21 (G): CA 44.467 45.487 -1.020 RESID 22 (D): N 124.099 121.869 2.230 RESID 22 (D): HA 4.609 4.834 -0.225 RESID 22 (D): CA 55.337 54.770 0.567 RESID 22 (D): CB 41.916 42.850 -0.934 RESID 23 (S): N 116.410 113.115 3.295 RESID 23 (S): HA 4.592 4.060 0.532 RESID 23 (S): CA 57.629 59.367 -1.738 RESID 23 (S): CB 63.960 61.827 2.133 RESID 24 (L): N 121.276 114.507 6.769 RESID 24 (L): HA 4.255 3.958 0.297 RESID 24 (L): CA 55.291 56.575 -1.284 RESID 24 (L): CB 42.211 40.962 1.249 RESID 25 (D): N 119.231 121.907 -2.676 RESID 25 (D): HA 4.577 4.850 -0.273 RESID 25 (D): CA 53.549 53.321 0.228 RESID 25 (D): CB 38.818 41.170 -2.352 RESID 26 (L): N 121.168 123.266 -2.098 RESID 26 (L): HA 4.350 4.486 -0.136 RESID 26 (L): CA 53.656 54.747 -1.091 RESID 26 (L): CB 41.115 42.379 -1.264 RESID 27 (S): N 116.003 118.275 -2.272 RESID 27 (S): HA 3.929 4.891 -0.962 RESID 27 (S): CB 62.930 64.631 -1.701 RESID 28 (E): N 120.215 119.196 1.019 RESID 28 (E): HA 4.278 4.400 -0.122 RESID 28 (E): CA 55.780 56.506 -0.726 RESID 28 (E): CB 30.549 30.425 0.124 RESID 29 (G): N 105.496 107.974 -2.478 RESID 29 (G): CA 44.378 45.835 -1.457 RESID 30 (R): N 126.357 121.319 5.038 RESID 30 (R): HA 5.314 5.294 0.020 RESID 30 (R): CA 54.363 54.033 0.330 RESID 30 (R): CB 34.338 34.098 0.240 RESID 31 (F): N 119.500 117.857 1.643 RESID 31 (F): HA 5.475 5.286 0.189 RESID 31 (F): CA 55.395 56.438 -1.043 RESID 31 (F): CB 41.670 42.755 -1.085 RESID 32 (A): N 123.554 123.997 -0.443 RESID 32 (A): HA 5.001 5.494 -0.493 RESID 32 (A): CA 50.076 49.904 0.172 RESID 32 (A): CB 21.889 22.693 -0.804 RESID 33 (V): N 123.669 114.849 8.820 RESID 33 (V): HA 4.282 4.908 -0.626 RESID 33 (V): CA 61.007 59.737 1.270 RESID 33 (V): CB 33.214 34.664 -1.450 RESID 34 (A): N 129.295 127.322 1.973 RESID 34 (A): HA 4.900 5.336 -0.436 RESID 34 (A): CA 50.789 50.134 0.655 RESID 34 (A): CB 20.298 20.323 -0.025 RESID 35 (Y): N 120.004 126.571 -6.567 RESID 35 (Y): HA 5.424 4.700 0.724 RESID 35 (Y): CA 57.622 58.881 -1.259 RESID 35 (Y): CB 42.266 39.558 2.708 RESID 36 (S): N 115.138 121.816 -6.678 RESID 36 (S): HA 4.191 4.142 0.049 RESID 36 (S): CA 60.453 60.759 -0.306 RESID 36 (S): CB 62.995 62.680 0.315 RESID 37 (N): N 121.102 118.094 3.008 RESID 37 (N): HA 4.873 4.740 0.133 RESID 37 (N): CA 51.967 51.925 0.042 RESID 37 (N): CB 37.153 38.236 -1.083 RESID 38 (D): N 113.921 115.883 -1.962 RESID 38 (D): HA 4.494 4.167 0.327 RESID 38 (D): CA 55.746 55.280 0.466 RESID 38 (D): CB 38.813 38.922 -0.109 RESID 39 (T): N 105.317 112.324 -7.007 RESID 39 (T): HA 4.707 5.085 -0.378 RESID 39 (T): CA 60.356 60.919 -0.563 RESID 39 (T): CB 73.277 73.373 -0.096 RESID 40 (M): N 119.201 123.104 -3.903 RESID 40 (M): HA 5.750 5.474 0.276 RESID 40 (M): CA 53.909 54.452 -0.543 RESID 40 (M): CB 35.892 36.795 -0.903 RESID 41 (E): N 121.387 123.090 -1.703 RESID 41 (E): HA 4.639 5.187 -0.548 RESID 41 (E): CA 54.744 54.778 -0.034 RESID 41 (E): CB 34.662 33.367 1.295 RESID 42 (E): N 125.928 123.410 2.518 RESID 42 (E): HA 4.823 5.148 -0.325 RESID 42 (E): CA 55.646 54.637 1.009 RESID 42 (E): CB 31.892 33.699 -1.807 RESID 43 (H): N 121.991 116.806 5.185 RESID 43 (H): HA 4.402 5.315 -0.913 RESID 43 (H): CA 54.297 54.744 -0.447 RESID 43 (H): CB 33.370 32.696 0.674 RESID 44 (S): N 115.014 115.043 -0.029 RESID 44 (S): HA 5.092 5.175 -0.083 RESID 44 (S): CA 57.312 56.275 1.037 RESID 44 (S): CB 63.984 66.253 -2.269 RESID 45 (F): N 124.570 121.520 3.050 RESID 45 (F): HA 4.426 4.224 0.202 RESID 45 (F): CA 58.951 58.657 0.294 RESID 45 (F): CB 38.791 37.820 0.971 RESID 46 (T): N 103.526 112.996 -9.470 RESID 46 (T): HA 4.385 4.407 -0.022 RESID 46 (T): CA 60.783 61.459 -0.676 RESID 46 (T): CB 68.682 70.698 -2.016 RESID 47 (D): N 123.380 121.828 1.552 RESID 47 (D): HA 4.562 4.972 -0.410 RESID 47 (D): CA 54.888 52.541 2.347 RESID 47 (D): CB 41.133 43.523 -2.390 RESID 48 (E): N 121.226 123.153 -1.927 RESID 48 (E): HA 4.133 4.573 -0.440 RESID 48 (E): CA 57.931 56.375 1.556 RESID 48 (E): CB 29.656 30.005 -0.349 RESID 49 (G): N 112.660 108.745 3.915 RESID 49 (G): CA 44.945 45.399 -0.454 RESID 50 (V): N 121.672 118.417 3.255 RESID 50 (V): HA 4.582 4.105 0.477 RESID 50 (V): CA 62.821 60.887 1.934 RESID 50 (V): CB 32.034 32.993 -0.959 RESID 51 (E): N 127.946 125.007 2.939 RESID 51 (E): HA 4.819 5.241 -0.422 RESID 51 (E): CA 54.887 54.959 -0.072 RESID 51 (E): CB 33.371 32.460 0.911 RESID 52 (I): N 126.322 125.159 1.163 RESID 52 (I): HA 5.297 4.982 0.315 RESID 52 (I): CA 58.578 60.182 -1.604 RESID 52 (I): CB 38.247 40.142 -1.895 RESID 53 (S): N 123.595 122.158 1.437 RESID 53 (S): HA 4.991 5.160 -0.169 RESID 53 (S): CA 56.927 56.334 0.593 RESID 53 (S): CB 66.893 65.604 1.289 RESID 54 (G): N 105.464 114.892 -9.428 RESID 54 (G): CA 45.100 45.434 -0.334 RESID 55 (Y): N 120.601 121.899 -1.298 RESID 55 (Y): HA 4.634 4.712 -0.078 RESID 55 (Y): CA 57.249 57.057 0.192 RESID 55 (Y): CB 39.300 39.421 -0.121 RESID 56 (D): N 130.756 125.694 5.062 RESID 56 (D): HA 4.335 4.627 -0.292 RESID 56 (D): CA 51.930 53.689 -1.759 RESID 56 (D): CB 42.104 41.341 0.763 RESID 57 (A): N 127.595 127.438 0.157 RESID 57 (A): HA 3.607 3.602 0.005 RESID 57 (A): CA 53.247 53.297 -0.050 RESID 57 (A): CB 18.894 18.415 0.479 RESID 58 (Q): N 110.353 121.590 -11.237 RESID 58 (Q): HA 4.218 4.138 0.080 RESID 58 (Q): CA 54.232 58.277 -4.045 RESID 58 (Q): CB 28.541 28.214 0.327 RESID 59 (K): N 123.829 119.774 4.055 RESID 59 (K): HA 4.368 4.284 0.084 RESID 59 (K): CA 54.732 56.669 -1.937 RESID 59 (K): CB 33.957 31.721 2.236 RESID 60 (T): N 112.254 115.834 -3.580 RESID 60 (T): HA 4.001 4.981 -0.980 RESID 60 (T): CA 61.257 60.056 1.201 RESID 60 (T): CB 70.454 72.021 -1.567 RESID 61 (G): N 109.109 108.508 0.601 RESID 61 (G): CA 43.658 45.503 -1.845 RESID 62 (R): N 121.246 121.213 0.033 RESID 62 (R): HA 4.885 4.857 0.028 RESID 62 (R): CA 55.919 55.619 0.300 RESID 62 (R): CB 30.711 30.295 0.416 RESID 63 (Q): N 127.355 123.214 4.141 RESID 63 (Q): HA 4.599 5.036 -0.437 RESID 63 (Q): CA 55.406 54.252 1.154 RESID 63 (Q): CB 31.825 31.955 -0.130 RESID 64 (T): N 120.262 122.301 -2.039 RESID 64 (T): HA 4.747 4.705 0.042 RESID 64 (T): CA 62.257 63.070 -0.813 RESID 64 (T): CB 69.384 69.455 -0.071 RESID 65 (L): N 103.173 127.264 -24.091 RESID 65 (L): HA 4.624 5.329 -0.705 RESID 65 (L): CA 52.864 53.758 -0.894 RESID 65 (L): CB 41.356 45.810 -4.454 RESID 66 (T): N 113.554 118.296 -4.742 RESID 66 (T): HA 4.582 4.566 0.016 RESID 66 (T): CA 61.901 61.771 0.130 RESID 66 (T): CB 71.071 71.185 -0.114 RESID 67 (L): N 131.077 125.000 6.077 RESID 67 (L): HA 5.493 4.751 0.742 RESID 67 (L): CA 54.817 53.259 1.558 RESID 67 (L): CB 42.984 42.415 0.569 RESID 68 (H): N 123.965 120.756 3.209 RESID 68 (H): HA 5.185 4.939 0.246 RESID 68 (H): CA 53.601 53.837 -0.236 RESID 68 (H): CB 30.628 31.121 -0.493 RESID 69 (Y): N 122.897 123.410 -0.513 RESID 69 (Y): HA 4.516 4.757 -0.241 RESID 69 (Y): CA 58.797 56.620 2.177 RESID 69 (Y): CB 41.373 41.050 0.323 RESID 70 (Q): N 125.281 123.509 1.772 RESID 70 (Q): HA 3.530 3.953 -0.423 RESID 70 (Q): CA 56.551 58.223 -1.672 RESID 70 (Q): CB 26.259 28.476 -2.217 RESID 71 (G): N 103.587 112.964 -9.377 RESID 71 (G): CA 45.478 45.643 -0.165 RESID 72 (H): N 121.081 119.167 1.914 RESID 72 (H): HA 4.593 4.973 -0.380 RESID 72 (H): CA 55.428 54.988 0.440 RESID 72 (H): CB 32.707 32.017 0.690 RESID 73 (E): N 118.675 118.087 0.588 RESID 73 (E): HA 5.666 4.855 0.811 RESID 73 (E): CA 54.636 54.748 -0.112 RESID 73 (E): CB 33.790 33.462 0.328 RESID 74 (V): N 118.850 120.345 -1.495 RESID 74 (V): HA 4.463 4.511 -0.048 RESID 74 (V): CA 61.108 60.373 0.735 RESID 74 (V): CB 34.148 35.755 -1.607 RESID 75 (S): N 122.027 122.492 -0.465 RESID 75 (S): HA 5.780 5.082 0.698 RESID 75 (S): CA 57.732 55.964 1.768 RESID 75 (S): CB 66.037 65.507 0.530 RESID 76 (F): N 118.193 120.528 -2.335 RESID 76 (F): HA 4.863 5.233 -0.370 RESID 76 (F): CA 56.673 55.779 0.894 RESID 76 (F): CB 40.279 40.848 -0.569 RESID 77 (D): N 120.491 119.424 1.067 RESID 77 (D): HA 5.806 5.476 0.330 RESID 77 (D): CA 53.073 52.947 0.126 RESID 77 (D): CB 42.741 42.745 -0.004 RESID 78 (V): N 110.657 117.593 -6.936 RESID 78 (V): HA 5.047 4.866 0.181 RESID 78 (V): CA 59.053 59.579 -0.526 RESID 78 (V): CB 35.283 34.416 0.867 RESID 79 (L): N 122.939 124.258 -1.319 RESID 79 (L): HA 4.949 5.091 -0.142 RESID 79 (L): CA 54.177 53.241 0.936 RESID 79 (L): CB 45.105 45.706 -0.601 RESID 80 (V): N 126.472 123.120 3.352 RESID 80 (V): HA 4.715 4.891 -0.176 RESID 80 (V): CA 61.147 60.334 0.813 RESID 80 (V): CB 32.895 34.054 -1.159 RESID 81 (S): N 126.279 125.624 0.655 RESID 81 (S): CA 56.939 56.973 -0.034 RESID 81 (S): CB 63.402 63.620 -0.218 RESID 82 (P): HA 4.505 4.426 0.079 RESID 82 (P): CA 62.559 63.951 -1.392 RESID 82 (P): CB 32.346 32.096 0.250 RESID 83 (K): N 120.496 116.450 4.046 RESID 83 (K): HA 4.201 4.670 -0.469 RESID 83 (K): CA 56.594 55.649 0.945 RESID 83 (K): CB 33.495 35.493 -1.998 RESID 84 (A): N 126.301 121.978 4.323 RESID 84 (A): HA 4.242 4.842 -0.600 RESID 84 (A): CA 52.163 51.428 0.735 RESID 84 (A): CB 19.155 22.922 -3.767 RESID 85 (A): N 121.954 120.847 1.107 RESID 85 (A): HA 4.234 5.093 -0.859 RESID 85 (A): CA 52.147 50.672 1.475 RESID 85 (A): CB 19.355 23.508 -4.153 RESID 86 (L): N 124.450 121.832 2.618 RESID 87 (N): HA 4.871 5.242 -0.371 RESID 87 (N): CA 53.032 52.310 0.722 RESID 87 (N): CB 41.153 42.169 -1.016 RESID 88 (D): N 123.652 123.572 0.080 RESID 88 (D): HA 4.509 4.873 -0.364 RESID 88 (D): CA 54.734 53.400 1.334 RESID 88 (D): CB 41.045 41.649 -0.604 N HA C CA CB H RESID 2 (P): 9999.999 -0.155 9999.999 0.270 -0.318 9999.999 RESID 3 (K): 9999.999 -0.659 9999.999 1.323 -0.090 9999.999 RESID 4 (T): 9999.999 -0.610 9999.999 -0.413 0.297 9999.999 RESID 5 (I): 9999.999 -0.772 9999.999 1.663 -0.189 9999.999 RESID 6 (L): 9999.999 -0.454 9999.999 0.591 -1.010 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.677 9999.999 9999.999 RESID 8 (I): 9999.999 0.404 9999.999 -0.191 0.986 9999.999 RESID 9 (E): 9999.999 -0.184 9999.999 0.164 0.978 9999.999 RESID 10 (V): 9999.999 1.673 9999.999 2.651 -0.240 9999.999 RESID 11 (S): 9999.999 -0.054 9999.999 0.802 -0.010 9999.999 RESID 12 (Q): 9999.999 -0.217 9999.999 -0.275 2.211 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.666 9999.999 RESID 14 (P): 9999.999 -0.577 9999.999 -1.755 0.947 9999.999 RESID 15 (K): 9999.999 -0.412 9999.999 1.283 -1.232 9999.999 RESID 16 (K): 9999.999 1.306 9999.999 -0.531 5.070 9999.999 RESID 17 (D): 9999.999 0.446 9999.999 1.186 -1.137 9999.999 RESID 18 (Y): 9999.999 -0.792 9999.999 2.597 1.636 9999.999 RESID 19 (L): 9999.999 0.557 9999.999 -1.194 0.888 9999.999 RESID 20 (V): 9999.999 -0.263 9999.999 0.290 0.863 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -1.020 9999.999 9999.999 RESID 22 (D): 9999.999 -0.225 9999.999 0.567 -0.934 9999.999 RESID 23 (S): 9999.999 0.532 9999.999 -1.738 2.133 9999.999 RESID 24 (L): 9999.999 0.297 9999.999 -1.284 1.249 9999.999 RESID 25 (D): 9999.999 -0.273 9999.999 0.228 -2.352 9999.999 RESID 26 (L): 9999.999 -0.136 9999.999 -1.091 -1.264 9999.999 RESID 27 (S): 9999.999 -0.962 9999.999 9999.999 -1.701 9999.999 RESID 28 (E): 9999.999 -0.122 9999.999 -0.726 0.124 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.457 9999.999 9999.999 RESID 30 (R): 9999.999 0.020 9999.999 0.330 0.240 9999.999 RESID 31 (F): 9999.999 0.189 9999.999 -1.043 -1.085 9999.999 RESID 32 (A): 9999.999 -0.493 9999.999 0.172 -0.804 9999.999 RESID 33 (V): 9999.999 -0.626 9999.999 1.270 -1.450 9999.999 RESID 34 (A): 9999.999 -0.436 9999.999 0.655 -0.025 9999.999 RESID 35 (Y): 9999.999 0.724 9999.999 -1.259 2.708 9999.999 RESID 36 (S): 9999.999 0.049 9999.999 -0.306 0.315 9999.999 RESID 37 (N): 9999.999 0.133 9999.999 0.042 -1.083 9999.999 RESID 38 (D): 9999.999 0.327 9999.999 0.466 -0.109 9999.999 RESID 39 (T): 9999.999 -0.378 9999.999 -0.563 -0.096 9999.999 RESID 40 (M): 9999.999 0.276 9999.999 -0.543 -0.903 9999.999 RESID 41 (E): 9999.999 -0.548 9999.999 -0.034 1.295 9999.999 RESID 42 (E): 9999.999 -0.325 9999.999 1.009 -1.807 9999.999 RESID 43 (H): 9999.999 -0.913 9999.999 -0.447 0.674 9999.999 RESID 44 (S): 9999.999 -0.083 9999.999 1.037 -2.269 9999.999 RESID 45 (F): 9999.999 0.202 9999.999 0.294 0.971 9999.999 RESID 46 (T): 9999.999 -0.022 9999.999 -0.676 -2.016 9999.999 RESID 47 (D): 9999.999 -0.410 9999.999 2.347 -2.390 9999.999 RESID 48 (E): 9999.999 -0.440 9999.999 1.556 -0.349 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -0.454 9999.999 9999.999 RESID 50 (V): 9999.999 0.477 9999.999 1.934 -0.959 9999.999 RESID 51 (E): 9999.999 -0.422 9999.999 -0.072 0.911 9999.999 RESID 52 (I): 9999.999 0.315 9999.999 -1.604 -1.895 9999.999 RESID 53 (S): 9999.999 -0.169 9999.999 0.593 1.289 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.334 9999.999 9999.999 RESID 55 (Y): 9999.999 -0.078 9999.999 0.192 -0.121 9999.999 RESID 56 (D): 9999.999 -0.292 9999.999 -1.759 0.763 9999.999 RESID 57 (A): 9999.999 0.005 9999.999 -0.050 0.479 9999.999 RESID 58 (Q): 9999.999 0.080 9999.999 -4.045 0.327 9999.999 RESID 59 (K): 9999.999 0.084 9999.999 -1.937 2.236 9999.999 RESID 60 (T): 9999.999 -0.980 9999.999 1.201 -1.567 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.845 9999.999 9999.999 RESID 62 (R): 9999.999 0.028 9999.999 0.300 0.416 9999.999 RESID 63 (Q): 9999.999 -0.437 9999.999 1.154 -0.130 9999.999 RESID 64 (T): 9999.999 0.042 9999.999 -0.813 -0.071 9999.999 RESID 65 (L): 9999.999 -0.705 9999.999 -0.894 -4.454 9999.999 RESID 66 (T): 9999.999 0.016 9999.999 0.130 -0.114 9999.999 RESID 67 (L): 9999.999 0.742 9999.999 1.558 0.569 9999.999 RESID 68 (H): 9999.999 0.246 9999.999 -0.236 -0.493 9999.999 RESID 69 (Y): 9999.999 -0.241 9999.999 2.177 0.323 9999.999 RESID 70 (Q): 9999.999 -0.423 9999.999 -1.672 -2.217 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 -0.165 9999.999 9999.999 RESID 72 (H): 9999.999 -0.380 9999.999 0.440 0.690 9999.999 RESID 73 (E): 9999.999 0.811 9999.999 -0.112 0.328 9999.999 RESID 74 (V): 9999.999 -0.048 9999.999 0.735 -1.607 9999.999 RESID 75 (S): 9999.999 0.698 9999.999 1.768 0.530 9999.999 RESID 76 (F): 9999.999 -0.370 9999.999 0.894 -0.569 9999.999 RESID 77 (D): 9999.999 0.330 9999.999 0.126 -0.004 9999.999 RESID 78 (V): 9999.999 0.181 9999.999 -0.526 0.867 9999.999 RESID 79 (L): 9999.999 -0.142 9999.999 0.936 -0.601 9999.999 RESID 80 (V): 9999.999 -0.176 9999.999 0.813 -1.159 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 -0.034 -0.218 9999.999 RESID 82 (P): 9999.999 0.079 9999.999 -1.392 0.250 9999.999 RESID 83 (K): 9999.999 -0.469 9999.999 0.945 -1.998 9999.999 RESID 84 (A): 9999.999 -0.600 9999.999 0.735 -3.767 9999.999 RESID 85 (A): 9999.999 -0.859 9999.999 1.475 -4.153 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.371 9999.999 0.722 -1.016 9999.999 RESID 88 (D): 9999.999 -0.364 9999.999 1.334 -0.604 9999.999 RMS(OBS, PRED) for N (n=83): 4.91119 ppm RMS(OBS, PRED) for HA (n=91): 0.547238 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.18672 ppm RMS(OBS, PRED) for CB (n=79): 1.52133 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 13: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.565 -0.139 RESID 2 (P): CA 63.053 62.595 0.458 RESID 2 (P): CB 32.185 32.309 -0.124 RESID 3 (K): N 122.412 117.773 4.639 RESID 3 (K): HA 4.208 4.941 -0.733 RESID 3 (K): CA 56.095 54.709 1.386 RESID 3 (K): CB 33.225 35.072 -1.847 RESID 4 (T): N 117.267 112.083 5.184 RESID 4 (T): HA 4.712 5.217 -0.505 RESID 4 (T): CA 60.400 59.710 0.690 RESID 4 (T): CB 71.286 71.445 -0.159 RESID 5 (I): N 124.469 118.348 6.121 RESID 5 (I): HA 3.759 4.195 -0.436 RESID 5 (I): CA 62.707 60.280 2.427 RESID 5 (I): CB 39.064 39.368 -0.304 RESID 6 (L): N 127.416 124.411 3.005 RESID 6 (L): HA 4.356 4.513 -0.157 RESID 6 (L): CA 55.221 55.785 -0.564 RESID 6 (L): CB 42.775 45.357 -2.582 RESID 7 (G): N 105.743 106.820 -1.077 RESID 7 (G): CA 44.877 44.426 0.451 RESID 8 (I): N 113.109 119.456 -6.347 RESID 8 (I): HA 5.444 4.903 0.541 RESID 8 (I): CA 59.305 58.947 0.358 RESID 8 (I): CB 42.148 42.218 -0.070 RESID 9 (E): N 119.502 126.957 -7.455 RESID 9 (E): HA 4.767 4.687 0.080 RESID 9 (E): CA 54.474 54.737 -0.263 RESID 9 (E): CB 33.785 33.706 0.079 RESID 10 (V): N 125.392 126.264 -0.872 RESID 10 (V): HA 3.969 2.426 1.543 RESID 10 (V): CA 65.188 62.313 2.875 RESID 10 (V): CB 31.372 31.757 -0.385 RESID 11 (S): N 125.798 124.642 1.156 RESID 11 (S): HA 4.592 4.584 0.008 RESID 11 (S): CA 58.350 57.281 1.069 RESID 11 (S): CB 64.580 64.217 0.363 RESID 12 (Q): N 123.552 119.604 3.948 RESID 12 (Q): HA 4.359 4.396 -0.037 RESID 12 (Q): CA 55.787 55.851 -0.064 RESID 12 (Q): CB 31.617 29.124 2.493 RESID 13 (E): N 126.494 123.915 2.579 RESID 13 (E): CB 28.890 29.883 -0.993 RESID 14 (P): HA 4.109 4.744 -0.635 RESID 14 (P): CA 60.956 62.619 -1.663 RESID 14 (P): CB 32.958 31.747 1.211 RESID 15 (K): N 120.326 122.070 -1.744 RESID 15 (K): HA 3.874 4.370 -0.496 RESID 15 (K): CA 58.765 57.403 1.362 RESID 15 (K): CB 32.411 34.021 -1.610 RESID 16 (K): N 124.935 118.266 6.669 RESID 16 (K): HA 4.849 3.959 0.890 RESID 16 (K): CA 56.392 56.936 -0.544 RESID 16 (K): CB 34.892 30.145 4.747 RESID 17 (D): N 119.940 118.908 1.032 RESID 17 (D): HA 5.212 4.839 0.373 RESID 17 (D): CA 53.570 52.627 0.943 RESID 17 (D): CB 42.435 43.787 -1.352 RESID 18 (Y): N 121.043 122.517 -1.474 RESID 18 (Y): HA 4.618 5.045 -0.427 RESID 18 (Y): CA 58.053 56.776 1.277 RESID 18 (Y): CB 43.339 42.596 0.743 RESID 19 (L): N 124.290 123.992 0.298 RESID 19 (L): HA 5.247 4.888 0.359 RESID 19 (L): CA 52.699 54.072 -1.373 RESID 19 (L): CB 44.091 44.041 0.050 RESID 20 (V): N 119.067 126.441 -7.374 RESID 20 (V): HA 3.641 3.544 0.097 RESID 20 (V): CA 63.874 65.418 -1.544 RESID 20 (V): CB 32.187 31.548 0.639 RESID 21 (G): N 115.330 115.410 -0.080 RESID 21 (G): CA 44.467 45.293 -0.826 RESID 22 (D): N 124.099 119.512 4.587 RESID 22 (D): HA 4.609 4.803 -0.194 RESID 22 (D): CA 55.337 55.428 -0.091 RESID 22 (D): CB 41.916 42.688 -0.772 RESID 23 (S): N 116.410 113.260 3.150 RESID 23 (S): HA 4.592 4.613 -0.021 RESID 23 (S): CA 57.629 60.318 -2.689 RESID 23 (S): CB 63.960 62.008 1.952 RESID 24 (L): N 121.276 120.479 0.797 RESID 24 (L): HA 4.255 3.328 0.927 RESID 24 (L): CA 55.291 55.025 0.266 RESID 24 (L): CB 42.211 40.852 1.359 RESID 25 (D): N 119.231 125.743 -6.512 RESID 25 (D): HA 4.577 4.225 0.352 RESID 25 (D): CA 53.549 53.256 0.293 RESID 25 (D): CB 38.818 41.675 -2.857 RESID 26 (L): N 121.168 123.766 -2.598 RESID 26 (L): HA 4.350 4.466 -0.116 RESID 26 (L): CA 53.656 54.302 -0.646 RESID 26 (L): CB 41.115 41.624 -0.509 RESID 27 (S): N 116.003 118.603 -2.600 RESID 27 (S): HA 3.929 4.897 -0.968 RESID 27 (S): CB 62.930 64.549 -1.619 RESID 28 (E): N 120.215 119.255 0.960 RESID 28 (E): HA 4.278 4.302 -0.024 RESID 28 (E): CA 55.780 57.977 -2.197 RESID 28 (E): CB 30.549 30.289 0.260 RESID 29 (G): N 105.496 107.895 -2.399 RESID 29 (G): CA 44.378 45.981 -1.603 RESID 30 (R): N 126.357 121.680 4.677 RESID 30 (R): HA 5.314 5.250 0.064 RESID 30 (R): CA 54.363 54.501 -0.138 RESID 30 (R): CB 34.338 33.608 0.730 RESID 31 (F): N 119.500 118.487 1.013 RESID 31 (F): HA 5.475 5.136 0.339 RESID 31 (F): CA 55.395 56.521 -1.126 RESID 31 (F): CB 41.670 42.821 -1.151 RESID 32 (A): N 123.554 124.197 -0.643 RESID 32 (A): HA 5.001 5.157 -0.156 RESID 32 (A): CA 50.076 50.093 -0.017 RESID 32 (A): CB 21.889 20.738 1.151 RESID 33 (V): N 123.669 123.044 0.625 RESID 33 (V): HA 4.282 4.808 -0.526 RESID 33 (V): CA 61.007 59.571 1.436 RESID 33 (V): CB 33.214 34.247 -1.033 RESID 34 (A): N 129.295 129.679 -0.384 RESID 34 (A): HA 4.900 5.196 -0.296 RESID 34 (A): CA 50.789 49.847 0.942 RESID 34 (A): CB 20.298 20.410 -0.112 RESID 35 (Y): N 120.004 123.098 -3.094 RESID 35 (Y): HA 5.424 4.703 0.721 RESID 35 (Y): CA 57.622 58.459 -0.837 RESID 35 (Y): CB 42.266 39.181 3.085 RESID 36 (S): N 115.138 118.005 -2.867 RESID 36 (S): HA 4.191 4.324 -0.133 RESID 36 (S): CA 60.453 60.979 -0.526 RESID 36 (S): CB 62.995 63.005 -0.010 RESID 37 (N): N 121.102 119.363 1.739 RESID 37 (N): HA 4.873 4.929 -0.056 RESID 37 (N): CA 51.967 52.177 -0.210 RESID 37 (N): CB 37.153 38.393 -1.240 RESID 38 (D): N 113.921 115.993 -2.072 RESID 38 (D): HA 4.494 4.204 0.290 RESID 38 (D): CA 55.746 55.380 0.366 RESID 38 (D): CB 38.813 38.894 -0.081 RESID 39 (T): N 105.317 109.094 -3.777 RESID 39 (T): HA 4.707 5.159 -0.452 RESID 39 (T): CA 60.356 60.393 -0.037 RESID 39 (T): CB 73.277 72.067 1.210 RESID 40 (M): N 119.201 121.888 -2.687 RESID 40 (M): HA 5.750 5.447 0.303 RESID 40 (M): CA 53.909 54.376 -0.467 RESID 40 (M): CB 35.892 37.057 -1.165 RESID 41 (E): N 121.387 122.440 -1.053 RESID 41 (E): HA 4.639 5.099 -0.460 RESID 41 (E): CA 54.744 54.804 -0.060 RESID 41 (E): CB 34.662 33.323 1.339 RESID 42 (E): N 125.928 123.567 2.361 RESID 42 (E): HA 4.823 5.084 -0.261 RESID 42 (E): CA 55.646 54.537 1.109 RESID 42 (E): CB 31.892 32.854 -0.962 RESID 43 (H): N 121.991 119.411 2.580 RESID 43 (H): HA 4.402 4.914 -0.512 RESID 43 (H): CA 54.297 54.806 -0.509 RESID 43 (H): CB 33.370 34.115 -0.745 RESID 44 (S): N 115.014 116.417 -1.403 RESID 44 (S): HA 5.092 5.165 -0.073 RESID 44 (S): CA 57.312 56.243 1.069 RESID 44 (S): CB 63.984 66.043 -2.059 RESID 45 (F): N 124.570 123.217 1.353 RESID 45 (F): HA 4.426 4.087 0.339 RESID 45 (F): CA 58.951 58.786 0.165 RESID 45 (F): CB 38.791 37.269 1.522 RESID 46 (T): N 103.526 115.014 -11.488 RESID 46 (T): HA 4.385 4.359 0.026 RESID 46 (T): CA 60.783 62.837 -2.054 RESID 46 (T): CB 68.682 71.447 -2.765 RESID 47 (D): N 123.380 121.585 1.795 RESID 47 (D): HA 4.562 4.847 -0.285 RESID 47 (D): CA 54.888 53.460 1.428 RESID 47 (D): CB 41.133 42.447 -1.314 RESID 48 (E): N 121.226 125.028 -3.802 RESID 48 (E): HA 4.133 4.554 -0.421 RESID 48 (E): CA 57.931 56.357 1.574 RESID 48 (E): CB 29.656 29.896 -0.240 RESID 49 (G): N 112.660 109.122 3.538 RESID 49 (G): CA 44.945 47.052 -2.107 RESID 50 (V): N 121.672 120.570 1.102 RESID 50 (V): HA 4.582 4.625 -0.043 RESID 50 (V): CA 62.821 60.988 1.833 RESID 50 (V): CB 32.034 32.729 -0.695 RESID 51 (E): N 127.946 127.239 0.707 RESID 51 (E): HA 4.819 4.959 -0.140 RESID 51 (E): CA 54.887 54.945 -0.058 RESID 51 (E): CB 33.371 32.032 1.339 RESID 52 (I): N 126.322 126.412 -0.090 RESID 52 (I): HA 5.297 5.109 0.188 RESID 52 (I): CA 58.578 60.211 -1.633 RESID 52 (I): CB 38.247 40.086 -1.839 RESID 53 (S): N 123.595 121.256 2.339 RESID 53 (S): HA 4.991 5.091 -0.100 RESID 53 (S): CA 56.927 56.696 0.231 RESID 53 (S): CB 66.893 66.719 0.174 RESID 54 (G): N 105.464 114.601 -9.137 RESID 54 (G): CA 45.100 45.169 -0.069 RESID 55 (Y): N 120.601 119.809 0.792 RESID 55 (Y): HA 4.634 4.562 0.072 RESID 55 (Y): CA 57.249 58.020 -0.771 RESID 55 (Y): CB 39.300 39.816 -0.516 RESID 56 (D): N 130.756 123.115 7.641 RESID 56 (D): HA 4.335 4.842 -0.507 RESID 56 (D): CA 51.930 53.457 -1.527 RESID 56 (D): CB 42.104 41.195 0.909 RESID 57 (A): N 127.595 128.855 -1.260 RESID 57 (A): HA 3.607 4.167 -0.560 RESID 57 (A): CA 53.247 55.831 -2.584 RESID 57 (A): CB 18.894 18.568 0.326 RESID 58 (Q): N 110.353 117.311 -6.958 RESID 58 (Q): HA 4.218 3.984 0.234 RESID 58 (Q): CA 54.232 59.043 -4.811 RESID 58 (Q): CB 28.541 28.750 -0.209 RESID 59 (K): N 123.829 119.354 4.475 RESID 59 (K): HA 4.368 3.972 0.396 RESID 59 (K): CA 54.732 59.351 -4.619 RESID 59 (K): CB 33.957 32.290 1.667 RESID 60 (T): N 112.254 111.585 0.669 RESID 60 (T): HA 4.001 4.060 -0.059 RESID 60 (T): CA 61.257 63.000 -1.743 RESID 60 (T): CB 70.454 66.175 4.279 RESID 61 (G): N 109.109 109.884 -0.775 RESID 61 (G): CA 43.658 45.393 -1.735 RESID 62 (R): N 121.246 124.198 -2.952 RESID 62 (R): HA 4.885 3.949 0.936 RESID 62 (R): CA 55.919 57.180 -1.261 RESID 62 (R): CB 30.711 28.890 1.821 RESID 63 (Q): N 127.355 117.977 9.378 RESID 63 (Q): HA 4.599 4.855 -0.256 RESID 63 (Q): CA 55.406 54.330 1.076 RESID 63 (Q): CB 31.825 30.651 1.174 RESID 64 (T): N 120.262 116.048 4.214 RESID 64 (T): HA 4.747 4.813 -0.066 RESID 64 (T): CA 62.257 62.148 0.109 RESID 64 (T): CB 69.384 69.991 -0.607 RESID 65 (L): N 103.173 124.403 -21.230 RESID 65 (L): HA 4.624 4.712 -0.088 RESID 65 (L): CA 52.864 53.511 -0.647 RESID 65 (L): CB 41.356 45.465 -4.109 RESID 66 (T): N 113.554 120.955 -7.401 RESID 66 (T): HA 4.582 4.863 -0.281 RESID 66 (T): CA 61.901 61.621 0.280 RESID 66 (T): CB 71.071 71.003 0.068 RESID 67 (L): N 131.077 124.682 6.395 RESID 67 (L): HA 5.493 5.395 0.098 RESID 67 (L): CA 54.817 53.728 1.089 RESID 67 (L): CB 42.984 43.292 -0.308 RESID 68 (H): N 123.965 119.248 4.717 RESID 68 (H): HA 5.185 5.521 -0.336 RESID 68 (H): CA 53.601 53.762 -0.161 RESID 68 (H): CB 30.628 33.579 -2.951 RESID 69 (Y): N 122.897 123.964 -1.067 RESID 69 (Y): HA 4.516 4.829 -0.313 RESID 69 (Y): CA 58.797 57.453 1.344 RESID 69 (Y): CB 41.373 41.545 -0.172 RESID 70 (Q): N 125.281 126.753 -1.472 RESID 70 (Q): HA 3.530 3.956 -0.426 RESID 70 (Q): CA 56.551 58.301 -1.750 RESID 70 (Q): CB 26.259 27.719 -1.460 RESID 71 (G): N 103.587 108.823 -5.236 RESID 71 (G): CA 45.478 45.597 -0.119 RESID 72 (H): N 121.081 118.489 2.592 RESID 72 (H): HA 4.593 5.119 -0.526 RESID 72 (H): CA 55.428 55.095 0.333 RESID 72 (H): CB 32.707 32.655 0.052 RESID 73 (E): N 118.675 118.967 -0.292 RESID 73 (E): HA 5.666 4.969 0.697 RESID 73 (E): CA 54.636 54.416 0.220 RESID 73 (E): CB 33.790 32.878 0.912 RESID 74 (V): N 118.850 124.168 -5.318 RESID 74 (V): HA 4.463 4.896 -0.433 RESID 74 (V): CA 61.108 60.893 0.215 RESID 74 (V): CB 34.148 34.927 -0.779 RESID 75 (S): N 122.027 122.810 -0.783 RESID 75 (S): HA 5.780 5.159 0.621 RESID 75 (S): CA 57.732 57.599 0.133 RESID 75 (S): CB 66.037 64.467 1.570 RESID 76 (F): N 118.193 120.435 -2.242 RESID 76 (F): HA 4.863 5.299 -0.436 RESID 76 (F): CA 56.673 56.016 0.657 RESID 76 (F): CB 40.279 41.110 -0.831 RESID 77 (D): N 120.491 119.474 1.017 RESID 77 (D): HA 5.806 5.580 0.226 RESID 77 (D): CA 53.073 53.212 -0.139 RESID 77 (D): CB 42.741 44.470 -1.729 RESID 78 (V): N 110.657 120.852 -10.195 RESID 78 (V): HA 5.047 5.048 -0.001 RESID 78 (V): CA 59.053 59.445 -0.392 RESID 78 (V): CB 35.283 34.649 0.634 RESID 79 (L): N 122.939 128.859 -5.920 RESID 79 (L): HA 4.949 5.155 -0.206 RESID 79 (L): CA 54.177 53.498 0.679 RESID 79 (L): CB 45.105 46.140 -1.035 RESID 80 (V): N 126.472 126.814 -0.342 RESID 80 (V): HA 4.715 4.737 -0.022 RESID 80 (V): CA 61.147 60.045 1.102 RESID 80 (V): CB 32.895 33.816 -0.921 RESID 81 (S): N 126.279 124.687 1.592 RESID 81 (S): CA 56.939 55.778 1.161 RESID 81 (S): CB 63.402 65.572 -2.170 RESID 82 (P): HA 4.505 4.563 -0.058 RESID 82 (P): CA 62.559 62.198 0.361 RESID 82 (P): CB 32.346 32.923 -0.577 RESID 83 (K): N 120.496 121.374 -0.878 RESID 83 (K): HA 4.201 4.493 -0.292 RESID 83 (K): CA 56.594 56.853 -0.259 RESID 83 (K): CB 33.495 33.274 0.221 RESID 84 (A): N 126.301 123.913 2.388 RESID 84 (A): HA 4.242 4.635 -0.393 RESID 84 (A): CA 52.163 51.392 0.771 RESID 84 (A): CB 19.155 23.284 -4.129 RESID 85 (A): N 121.954 120.304 1.650 RESID 85 (A): HA 4.234 4.572 -0.338 RESID 85 (A): CA 52.147 51.731 0.416 RESID 85 (A): CB 19.355 19.955 -0.600 RESID 86 (L): N 124.450 117.918 6.532 RESID 87 (N): HA 4.871 5.403 -0.532 RESID 87 (N): CA 53.032 52.597 0.435 RESID 87 (N): CB 41.153 42.490 -1.337 RESID 88 (D): N 123.652 121.567 2.085 RESID 88 (D): HA 4.509 5.175 -0.666 RESID 88 (D): CA 54.734 53.048 1.686 RESID 88 (D): CB 41.045 44.533 -3.488 N HA C CA CB H RESID 2 (P): 9999.999 -0.139 9999.999 0.458 -0.124 9999.999 RESID 3 (K): 9999.999 -0.733 9999.999 1.386 -1.847 9999.999 RESID 4 (T): 9999.999 -0.505 9999.999 0.690 -0.159 9999.999 RESID 5 (I): 9999.999 -0.436 9999.999 2.427 -0.304 9999.999 RESID 6 (L): 9999.999 -0.157 9999.999 -0.564 -2.582 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.451 9999.999 9999.999 RESID 8 (I): 9999.999 0.541 9999.999 0.358 -0.070 9999.999 RESID 9 (E): 9999.999 0.080 9999.999 -0.263 0.079 9999.999 RESID 10 (V): 9999.999 1.543 9999.999 2.875 -0.385 9999.999 RESID 11 (S): 9999.999 0.008 9999.999 1.069 0.363 9999.999 RESID 12 (Q): 9999.999 -0.037 9999.999 -0.064 2.493 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -0.993 9999.999 RESID 14 (P): 9999.999 -0.635 9999.999 -1.663 1.211 9999.999 RESID 15 (K): 9999.999 -0.496 9999.999 1.362 -1.610 9999.999 RESID 16 (K): 9999.999 0.890 9999.999 -0.544 4.747 9999.999 RESID 17 (D): 9999.999 0.373 9999.999 0.943 -1.352 9999.999 RESID 18 (Y): 9999.999 -0.427 9999.999 1.277 0.743 9999.999 RESID 19 (L): 9999.999 0.359 9999.999 -1.373 0.050 9999.999 RESID 20 (V): 9999.999 0.097 9999.999 -1.544 0.639 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.826 9999.999 9999.999 RESID 22 (D): 9999.999 -0.194 9999.999 -0.091 -0.772 9999.999 RESID 23 (S): 9999.999 -0.021 9999.999 -2.689 1.952 9999.999 RESID 24 (L): 9999.999 0.927 9999.999 0.266 1.359 9999.999 RESID 25 (D): 9999.999 0.352 9999.999 0.293 -2.857 9999.999 RESID 26 (L): 9999.999 -0.116 9999.999 -0.646 -0.509 9999.999 RESID 27 (S): 9999.999 -0.968 9999.999 9999.999 -1.619 9999.999 RESID 28 (E): 9999.999 -0.024 9999.999 -2.197 0.260 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.603 9999.999 9999.999 RESID 30 (R): 9999.999 0.064 9999.999 -0.138 0.730 9999.999 RESID 31 (F): 9999.999 0.339 9999.999 -1.126 -1.151 9999.999 RESID 32 (A): 9999.999 -0.156 9999.999 -0.017 1.151 9999.999 RESID 33 (V): 9999.999 -0.526 9999.999 1.436 -1.033 9999.999 RESID 34 (A): 9999.999 -0.296 9999.999 0.942 -0.112 9999.999 RESID 35 (Y): 9999.999 0.721 9999.999 -0.837 3.085 9999.999 RESID 36 (S): 9999.999 -0.133 9999.999 -0.526 -0.010 9999.999 RESID 37 (N): 9999.999 -0.056 9999.999 -0.210 -1.240 9999.999 RESID 38 (D): 9999.999 0.290 9999.999 0.366 -0.081 9999.999 RESID 39 (T): 9999.999 -0.452 9999.999 -0.037 1.210 9999.999 RESID 40 (M): 9999.999 0.303 9999.999 -0.467 -1.165 9999.999 RESID 41 (E): 9999.999 -0.460 9999.999 -0.060 1.339 9999.999 RESID 42 (E): 9999.999 -0.261 9999.999 1.109 -0.962 9999.999 RESID 43 (H): 9999.999 -0.512 9999.999 -0.509 -0.745 9999.999 RESID 44 (S): 9999.999 -0.073 9999.999 1.069 -2.059 9999.999 RESID 45 (F): 9999.999 0.339 9999.999 0.165 1.522 9999.999 RESID 46 (T): 9999.999 0.026 9999.999 -2.054 -2.765 9999.999 RESID 47 (D): 9999.999 -0.285 9999.999 1.428 -1.314 9999.999 RESID 48 (E): 9999.999 -0.421 9999.999 1.574 -0.240 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -2.107 9999.999 9999.999 RESID 50 (V): 9999.999 -0.043 9999.999 1.833 -0.695 9999.999 RESID 51 (E): 9999.999 -0.140 9999.999 -0.058 1.339 9999.999 RESID 52 (I): 9999.999 0.188 9999.999 -1.633 -1.839 9999.999 RESID 53 (S): 9999.999 -0.100 9999.999 0.231 0.174 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.069 9999.999 9999.999 RESID 55 (Y): 9999.999 0.072 9999.999 -0.771 -0.516 9999.999 RESID 56 (D): 9999.999 -0.507 9999.999 -1.527 0.909 9999.999 RESID 57 (A): 9999.999 -0.560 9999.999 -2.584 0.326 9999.999 RESID 58 (Q): 9999.999 0.234 9999.999 -4.811 -0.209 9999.999 RESID 59 (K): 9999.999 0.396 9999.999 -4.619 1.667 9999.999 RESID 60 (T): 9999.999 -0.059 9999.999 -1.743 4.279 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.735 9999.999 9999.999 RESID 62 (R): 9999.999 0.936 9999.999 -1.261 1.821 9999.999 RESID 63 (Q): 9999.999 -0.256 9999.999 1.076 1.174 9999.999 RESID 64 (T): 9999.999 -0.066 9999.999 0.109 -0.607 9999.999 RESID 65 (L): 9999.999 -0.088 9999.999 -0.647 -4.109 9999.999 RESID 66 (T): 9999.999 -0.281 9999.999 0.280 0.068 9999.999 RESID 67 (L): 9999.999 0.098 9999.999 1.089 -0.308 9999.999 RESID 68 (H): 9999.999 -0.336 9999.999 -0.161 -2.951 9999.999 RESID 69 (Y): 9999.999 -0.313 9999.999 1.344 -0.172 9999.999 RESID 70 (Q): 9999.999 -0.426 9999.999 -1.750 -1.460 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 -0.119 9999.999 9999.999 RESID 72 (H): 9999.999 -0.526 9999.999 0.333 0.052 9999.999 RESID 73 (E): 9999.999 0.697 9999.999 0.220 0.912 9999.999 RESID 74 (V): 9999.999 -0.433 9999.999 0.215 -0.779 9999.999 RESID 75 (S): 9999.999 0.621 9999.999 0.133 1.570 9999.999 RESID 76 (F): 9999.999 -0.436 9999.999 0.657 -0.831 9999.999 RESID 77 (D): 9999.999 0.226 9999.999 -0.139 -1.729 9999.999 RESID 78 (V): 9999.999 -0.001 9999.999 -0.392 0.634 9999.999 RESID 79 (L): 9999.999 -0.206 9999.999 0.679 -1.035 9999.999 RESID 80 (V): 9999.999 -0.022 9999.999 1.102 -0.921 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.161 -2.170 9999.999 RESID 82 (P): 9999.999 -0.058 9999.999 0.361 -0.577 9999.999 RESID 83 (K): 9999.999 -0.292 9999.999 -0.259 0.221 9999.999 RESID 84 (A): 9999.999 -0.393 9999.999 0.771 -4.129 9999.999 RESID 85 (A): 9999.999 -0.338 9999.999 0.416 -0.600 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.532 9999.999 0.435 -1.337 9999.999 RESID 88 (D): 9999.999 -0.666 9999.999 1.686 -3.488 9999.999 RMS(OBS, PRED) for N (n=83): 4.73642 ppm RMS(OBS, PRED) for HA (n=91): 0.494072 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.34922 ppm RMS(OBS, PRED) for CB (n=79): 1.63747 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 14: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.567 -0.141 RESID 2 (P): CA 63.053 62.949 0.104 RESID 2 (P): CB 32.185 32.403 -0.218 RESID 3 (K): N 122.412 121.981 0.431 RESID 3 (K): HA 4.208 4.681 -0.473 RESID 3 (K): CA 56.095 55.328 0.767 RESID 3 (K): CB 33.225 32.708 0.517 RESID 4 (T): N 117.267 116.980 0.287 RESID 4 (T): HA 4.712 5.368 -0.656 RESID 4 (T): CA 60.400 60.834 -0.434 RESID 4 (T): CB 71.286 70.854 0.432 RESID 5 (I): N 124.469 122.074 2.395 RESID 5 (I): HA 3.759 4.616 -0.857 RESID 5 (I): CA 62.707 60.629 2.078 RESID 5 (I): CB 39.064 39.368 -0.304 RESID 6 (L): N 127.416 119.956 7.460 RESID 6 (L): HA 4.356 4.852 -0.496 RESID 6 (L): CA 55.221 54.509 0.712 RESID 6 (L): CB 42.775 43.771 -0.996 RESID 7 (G): N 105.743 107.416 -1.673 RESID 7 (G): CA 44.877 44.316 0.561 RESID 8 (I): N 113.109 123.455 -10.346 RESID 8 (I): HA 5.444 5.217 0.227 RESID 8 (I): CA 59.305 59.126 0.179 RESID 8 (I): CB 42.148 42.214 -0.066 RESID 9 (E): N 119.502 127.046 -7.544 RESID 9 (E): HA 4.767 5.142 -0.375 RESID 9 (E): CA 54.474 54.510 -0.036 RESID 9 (E): CB 33.785 33.172 0.613 RESID 10 (V): N 125.392 126.575 -1.183 RESID 10 (V): HA 3.969 4.038 -0.069 RESID 10 (V): CA 65.188 63.217 1.971 RESID 10 (V): CB 31.372 31.625 -0.253 RESID 11 (S): N 125.798 125.865 -0.067 RESID 11 (S): HA 4.592 4.759 -0.167 RESID 11 (S): CA 58.350 57.156 1.194 RESID 11 (S): CB 64.580 64.114 0.466 RESID 12 (Q): N 123.552 119.279 4.273 RESID 12 (Q): HA 4.359 4.531 -0.172 RESID 12 (Q): CA 55.787 55.855 -0.068 RESID 12 (Q): CB 31.617 29.053 2.564 RESID 13 (E): N 126.494 123.080 3.414 RESID 13 (E): CB 28.890 30.391 -1.501 RESID 14 (P): HA 4.109 4.228 -0.119 RESID 14 (P): CA 60.956 62.486 -1.530 RESID 14 (P): CB 32.958 31.987 0.971 RESID 15 (K): N 120.326 121.878 -1.552 RESID 15 (K): HA 3.874 4.398 -0.524 RESID 15 (K): CA 58.765 57.583 1.182 RESID 15 (K): CB 32.411 33.689 -1.278 RESID 16 (K): N 124.935 120.301 4.634 RESID 16 (K): HA 4.849 3.810 1.039 RESID 16 (K): CA 56.392 57.301 -0.909 RESID 16 (K): CB 34.892 30.936 3.956 RESID 17 (D): N 119.940 121.967 -2.027 RESID 17 (D): HA 5.212 5.229 -0.017 RESID 17 (D): CA 53.570 52.905 0.665 RESID 17 (D): CB 42.435 44.373 -1.938 RESID 18 (Y): N 121.043 124.816 -3.773 RESID 18 (Y): HA 4.618 5.168 -0.550 RESID 18 (Y): CA 58.053 56.683 1.370 RESID 18 (Y): CB 43.339 42.397 0.942 RESID 19 (L): N 124.290 121.932 2.358 RESID 19 (L): HA 5.247 4.910 0.337 RESID 19 (L): CA 52.699 53.372 -0.673 RESID 19 (L): CB 44.091 43.355 0.736 RESID 20 (V): N 119.067 124.413 -5.346 RESID 20 (V): HA 3.641 3.970 -0.329 RESID 20 (V): CA 63.874 63.347 0.527 RESID 20 (V): CB 32.187 31.378 0.809 RESID 21 (G): N 115.330 114.279 1.051 RESID 21 (G): CA 44.467 46.766 -2.299 RESID 22 (D): N 124.099 119.111 4.988 RESID 22 (D): HA 4.609 4.989 -0.380 RESID 22 (D): CA 55.337 55.453 -0.116 RESID 22 (D): CB 41.916 42.371 -0.455 RESID 23 (S): N 116.410 109.381 7.029 RESID 23 (S): HA 4.592 4.747 -0.155 RESID 23 (S): CA 57.629 57.488 0.141 RESID 23 (S): CB 63.960 65.203 -1.243 RESID 24 (L): N 121.276 119.845 1.431 RESID 24 (L): HA 4.255 2.797 1.458 RESID 24 (L): CA 55.291 53.777 1.514 RESID 24 (L): CB 42.211 42.764 -0.553 RESID 25 (D): N 119.231 119.069 0.162 RESID 25 (D): HA 4.577 4.885 -0.308 RESID 25 (D): CA 53.549 53.091 0.458 RESID 25 (D): CB 38.818 41.673 -2.855 RESID 26 (L): N 121.168 123.391 -2.223 RESID 26 (L): HA 4.350 4.380 -0.030 RESID 26 (L): CA 53.656 54.626 -0.970 RESID 26 (L): CB 41.115 42.041 -0.926 RESID 27 (S): N 116.003 122.473 -6.470 RESID 27 (S): HA 3.929 5.159 -1.230 RESID 27 (S): CB 62.930 64.604 -1.674 RESID 28 (E): N 120.215 118.493 1.722 RESID 28 (E): HA 4.278 4.357 -0.079 RESID 28 (E): CA 55.780 56.625 -0.845 RESID 28 (E): CB 30.549 30.315 0.234 RESID 29 (G): N 105.496 107.889 -2.393 RESID 29 (G): CA 44.378 45.878 -1.500 RESID 30 (R): N 126.357 120.844 5.513 RESID 30 (R): HA 5.314 5.281 0.033 RESID 30 (R): CA 54.363 53.902 0.461 RESID 30 (R): CB 34.338 33.974 0.364 RESID 31 (F): N 119.500 117.219 2.281 RESID 31 (F): HA 5.475 5.663 -0.188 RESID 31 (F): CA 55.395 54.822 0.573 RESID 31 (F): CB 41.670 42.246 -0.576 RESID 32 (A): N 123.554 122.564 0.990 RESID 32 (A): HA 5.001 5.279 -0.278 RESID 32 (A): CA 50.076 49.947 0.129 RESID 32 (A): CB 21.889 22.659 -0.770 RESID 33 (V): N 123.669 114.690 8.979 RESID 33 (V): HA 4.282 4.937 -0.655 RESID 33 (V): CA 61.007 59.709 1.298 RESID 33 (V): CB 33.214 34.619 -1.405 RESID 34 (A): N 129.295 126.610 2.685 RESID 34 (A): HA 4.900 5.285 -0.385 RESID 34 (A): CA 50.789 50.141 0.648 RESID 34 (A): CB 20.298 20.347 -0.049 RESID 35 (Y): N 120.004 126.562 -6.558 RESID 35 (Y): HA 5.424 4.702 0.722 RESID 35 (Y): CA 57.622 59.103 -1.481 RESID 35 (Y): CB 42.266 39.429 2.837 RESID 36 (S): N 115.138 122.024 -6.886 RESID 36 (S): HA 4.191 4.152 0.039 RESID 36 (S): CA 60.453 60.621 -0.168 RESID 36 (S): CB 62.995 62.739 0.256 RESID 37 (N): N 121.102 118.972 2.130 RESID 37 (N): HA 4.873 4.752 0.121 RESID 37 (N): CA 51.967 51.945 0.022 RESID 37 (N): CB 37.153 38.262 -1.109 RESID 38 (D): N 113.921 119.313 -5.392 RESID 38 (D): HA 4.494 4.271 0.223 RESID 38 (D): CA 55.746 54.886 0.860 RESID 38 (D): CB 38.813 39.353 -0.540 RESID 39 (T): N 105.317 111.623 -6.306 RESID 39 (T): HA 4.707 5.111 -0.404 RESID 39 (T): CA 60.356 60.053 0.303 RESID 39 (T): CB 73.277 72.201 1.076 RESID 40 (M): N 119.201 123.698 -4.497 RESID 40 (M): HA 5.750 5.451 0.299 RESID 40 (M): CA 53.909 54.391 -0.482 RESID 40 (M): CB 35.892 36.317 -0.425 RESID 41 (E): N 121.387 125.655 -4.268 RESID 41 (E): HA 4.639 5.076 -0.437 RESID 41 (E): CA 54.744 54.816 -0.072 RESID 41 (E): CB 34.662 33.154 1.508 RESID 42 (E): N 125.928 123.706 2.222 RESID 42 (E): HA 4.823 4.925 -0.102 RESID 42 (E): CA 55.646 54.443 1.203 RESID 42 (E): CB 31.892 32.795 -0.903 RESID 43 (H): N 121.991 119.221 2.770 RESID 43 (H): HA 4.402 4.748 -0.346 RESID 43 (H): CA 54.297 54.730 -0.433 RESID 43 (H): CB 33.370 33.885 -0.515 RESID 44 (S): N 115.014 116.823 -1.809 RESID 44 (S): HA 5.092 5.147 -0.055 RESID 44 (S): CA 57.312 56.304 1.008 RESID 44 (S): CB 63.984 65.390 -1.406 RESID 45 (F): N 124.570 123.077 1.493 RESID 45 (F): HA 4.426 4.189 0.237 RESID 45 (F): CA 58.951 58.618 0.333 RESID 45 (F): CB 38.791 37.388 1.403 RESID 46 (T): N 103.526 109.769 -6.243 RESID 46 (T): HA 4.385 4.343 0.042 RESID 46 (T): CA 60.783 62.103 -1.320 RESID 46 (T): CB 68.682 69.613 -0.931 RESID 47 (D): N 123.380 122.416 0.964 RESID 47 (D): HA 4.562 4.622 -0.060 RESID 47 (D): CA 54.888 53.884 1.004 RESID 47 (D): CB 41.133 41.359 -0.226 RESID 48 (E): N 121.226 117.431 3.795 RESID 48 (E): HA 4.133 4.110 0.023 RESID 48 (E): CA 57.931 57.856 0.075 RESID 48 (E): CB 29.656 27.975 1.681 RESID 49 (G): N 112.660 107.624 5.036 RESID 49 (G): CA 44.945 47.123 -2.178 RESID 50 (V): N 121.672 115.711 5.961 RESID 50 (V): HA 4.582 4.685 -0.103 RESID 50 (V): CA 62.821 59.526 3.295 RESID 50 (V): CB 32.034 34.246 -2.212 RESID 51 (E): N 127.946 122.518 5.428 RESID 51 (E): HA 4.819 5.102 -0.283 RESID 51 (E): CA 54.887 54.943 -0.056 RESID 51 (E): CB 33.371 32.226 1.145 RESID 52 (I): N 126.322 126.137 0.185 RESID 52 (I): HA 5.297 5.204 0.093 RESID 52 (I): CA 58.578 60.270 -1.692 RESID 52 (I): CB 38.247 39.428 -1.181 RESID 53 (S): N 123.595 121.535 2.060 RESID 53 (S): HA 4.991 5.181 -0.190 RESID 53 (S): CA 56.927 56.517 0.410 RESID 53 (S): CB 66.893 66.593 0.300 RESID 54 (G): N 105.464 114.251 -8.787 RESID 54 (G): CA 45.100 45.271 -0.171 RESID 55 (Y): N 120.601 119.918 0.683 RESID 55 (Y): HA 4.634 4.551 0.083 RESID 55 (Y): CA 57.249 58.107 -0.858 RESID 55 (Y): CB 39.300 39.888 -0.588 RESID 56 (D): N 130.756 122.408 8.348 RESID 56 (D): HA 4.335 4.610 -0.275 RESID 56 (D): CA 51.930 52.716 -0.786 RESID 56 (D): CB 42.104 40.681 1.423 RESID 57 (A): N 127.595 128.084 -0.489 RESID 57 (A): HA 3.607 4.331 -0.724 RESID 57 (A): CA 53.247 55.017 -1.770 RESID 57 (A): CB 18.894 18.478 0.416 RESID 58 (Q): N 110.353 115.959 -5.606 RESID 58 (Q): HA 4.218 4.480 -0.262 RESID 58 (Q): CA 54.232 54.921 -0.689 RESID 58 (Q): CB 28.541 29.589 -1.048 RESID 59 (K): N 123.829 120.328 3.501 RESID 59 (K): HA 4.368 4.486 -0.118 RESID 59 (K): CA 54.732 55.990 -1.258 RESID 59 (K): CB 33.957 35.276 -1.319 RESID 60 (T): N 112.254 116.721 -4.467 RESID 60 (T): HA 4.001 4.219 -0.218 RESID 60 (T): CA 61.257 62.776 -1.519 RESID 60 (T): CB 70.454 69.487 0.967 RESID 61 (G): N 109.109 110.918 -1.809 RESID 61 (G): CA 43.658 46.915 -3.257 RESID 62 (R): N 121.246 118.117 3.129 RESID 62 (R): HA 4.885 4.364 0.521 RESID 62 (R): CA 55.919 56.946 -1.027 RESID 62 (R): CB 30.711 28.786 1.925 RESID 63 (Q): N 127.355 122.835 4.520 RESID 63 (Q): HA 4.599 5.028 -0.429 RESID 63 (Q): CA 55.406 54.403 1.003 RESID 63 (Q): CB 31.825 31.343 0.482 RESID 64 (T): N 120.262 116.126 4.136 RESID 64 (T): HA 4.747 4.737 0.010 RESID 64 (T): CA 62.257 61.204 1.053 RESID 64 (T): CB 69.384 70.196 -0.812 RESID 65 (L): N 103.173 122.580 -19.407 RESID 65 (L): HA 4.624 5.034 -0.410 RESID 65 (L): CA 52.864 53.933 -1.069 RESID 65 (L): CB 41.356 46.154 -4.798 RESID 66 (T): N 113.554 120.765 -7.211 RESID 66 (T): HA 4.582 5.095 -0.513 RESID 66 (T): CA 61.901 62.037 -0.136 RESID 66 (T): CB 71.071 71.398 -0.327 RESID 67 (L): N 131.077 125.422 5.655 RESID 67 (L): HA 5.493 5.245 0.248 RESID 67 (L): CA 54.817 53.944 0.873 RESID 67 (L): CB 42.984 42.842 0.142 RESID 68 (H): N 123.965 123.338 0.627 RESID 68 (H): HA 5.185 5.071 0.114 RESID 68 (H): CA 53.601 54.042 -0.441 RESID 68 (H): CB 30.628 30.719 -0.091 RESID 69 (Y): N 122.897 121.626 1.271 RESID 69 (Y): HA 4.516 5.442 -0.926 RESID 69 (Y): CA 58.797 55.116 3.681 RESID 69 (Y): CB 41.373 41.381 -0.008 RESID 70 (Q): N 125.281 121.611 3.670 RESID 70 (Q): HA 3.530 3.844 -0.314 RESID 70 (Q): CA 56.551 58.116 -1.565 RESID 70 (Q): CB 26.259 28.408 -2.149 RESID 71 (G): N 103.587 112.809 -9.222 RESID 71 (G): CA 45.478 45.459 0.019 RESID 72 (H): N 121.081 118.897 2.184 RESID 72 (H): HA 4.593 4.671 -0.078 RESID 72 (H): CA 55.428 54.623 0.805 RESID 72 (H): CB 32.707 31.333 1.374 RESID 73 (E): N 118.675 117.835 0.840 RESID 73 (E): HA 5.666 4.730 0.936 RESID 73 (E): CA 54.636 54.629 0.007 RESID 73 (E): CB 33.790 33.331 0.459 RESID 74 (V): N 118.850 121.957 -3.107 RESID 74 (V): HA 4.463 4.878 -0.415 RESID 74 (V): CA 61.108 60.049 1.059 RESID 74 (V): CB 34.148 35.909 -1.761 RESID 75 (S): N 122.027 118.776 3.251 RESID 75 (S): HA 5.780 5.773 0.007 RESID 75 (S): CA 57.732 56.272 1.460 RESID 75 (S): CB 66.037 65.960 0.077 RESID 76 (F): N 118.193 120.467 -2.274 RESID 76 (F): HA 4.863 5.088 -0.225 RESID 76 (F): CA 56.673 56.648 0.025 RESID 76 (F): CB 40.279 44.407 -4.128 RESID 77 (D): N 120.491 118.554 1.937 RESID 77 (D): HA 5.806 5.651 0.155 RESID 77 (D): CA 53.073 52.324 0.749 RESID 77 (D): CB 42.741 44.509 -1.768 RESID 78 (V): N 110.657 120.397 -9.740 RESID 78 (V): HA 5.047 5.300 -0.253 RESID 78 (V): CA 59.053 59.561 -0.508 RESID 78 (V): CB 35.283 34.777 0.506 RESID 79 (L): N 122.939 128.179 -5.240 RESID 79 (L): HA 4.949 5.077 -0.128 RESID 79 (L): CA 54.177 53.726 0.451 RESID 79 (L): CB 45.105 45.830 -0.725 RESID 80 (V): N 126.472 126.926 -0.454 RESID 80 (V): HA 4.715 4.893 -0.178 RESID 80 (V): CA 61.147 60.315 0.832 RESID 80 (V): CB 32.895 33.837 -0.942 RESID 81 (S): N 126.279 124.351 1.928 RESID 81 (S): CA 56.939 55.846 1.093 RESID 81 (S): CB 63.402 64.537 -1.135 RESID 82 (P): HA 4.505 4.540 -0.035 RESID 82 (P): CA 62.559 62.682 -0.123 RESID 82 (P): CB 32.346 31.991 0.355 RESID 83 (K): N 120.496 122.011 -1.515 RESID 83 (K): HA 4.201 4.292 -0.091 RESID 83 (K): CA 56.594 57.071 -0.477 RESID 83 (K): CB 33.495 33.637 -0.142 RESID 84 (A): N 126.301 126.425 -0.124 RESID 84 (A): HA 4.242 4.757 -0.515 RESID 84 (A): CA 52.163 51.310 0.853 RESID 84 (A): CB 19.155 22.928 -3.773 RESID 85 (A): N 121.954 122.444 -0.490 RESID 85 (A): HA 4.234 4.510 -0.276 RESID 85 (A): CA 52.147 52.010 0.137 RESID 85 (A): CB 19.355 19.899 -0.544 RESID 86 (L): N 124.450 116.732 7.718 RESID 87 (N): HA 4.871 5.200 -0.329 RESID 87 (N): CA 53.032 52.638 0.394 RESID 87 (N): CB 41.153 42.393 -1.240 RESID 88 (D): N 123.652 124.678 -1.026 RESID 88 (D): HA 4.509 5.282 -0.773 RESID 88 (D): CA 54.734 52.807 1.927 RESID 88 (D): CB 41.045 44.968 -3.923 N HA C CA CB H RESID 2 (P): 9999.999 -0.141 9999.999 0.104 -0.218 9999.999 RESID 3 (K): 9999.999 -0.473 9999.999 0.767 0.517 9999.999 RESID 4 (T): 9999.999 -0.656 9999.999 -0.434 0.432 9999.999 RESID 5 (I): 9999.999 -0.857 9999.999 2.078 -0.304 9999.999 RESID 6 (L): 9999.999 -0.496 9999.999 0.712 -0.996 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.561 9999.999 9999.999 RESID 8 (I): 9999.999 0.227 9999.999 0.179 -0.066 9999.999 RESID 9 (E): 9999.999 -0.375 9999.999 -0.036 0.613 9999.999 RESID 10 (V): 9999.999 -0.069 9999.999 1.971 -0.253 9999.999 RESID 11 (S): 9999.999 -0.167 9999.999 1.194 0.466 9999.999 RESID 12 (Q): 9999.999 -0.172 9999.999 -0.068 2.564 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.501 9999.999 RESID 14 (P): 9999.999 -0.119 9999.999 -1.530 0.971 9999.999 RESID 15 (K): 9999.999 -0.524 9999.999 1.182 -1.278 9999.999 RESID 16 (K): 9999.999 1.039 9999.999 -0.909 3.956 9999.999 RESID 17 (D): 9999.999 -0.017 9999.999 0.665 -1.938 9999.999 RESID 18 (Y): 9999.999 -0.550 9999.999 1.370 0.942 9999.999 RESID 19 (L): 9999.999 0.337 9999.999 -0.673 0.736 9999.999 RESID 20 (V): 9999.999 -0.329 9999.999 0.527 0.809 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -2.299 9999.999 9999.999 RESID 22 (D): 9999.999 -0.380 9999.999 -0.116 -0.455 9999.999 RESID 23 (S): 9999.999 -0.155 9999.999 0.141 -1.243 9999.999 RESID 24 (L): 9999.999 1.458 9999.999 1.514 -0.553 9999.999 RESID 25 (D): 9999.999 -0.308 9999.999 0.458 -2.855 9999.999 RESID 26 (L): 9999.999 -0.030 9999.999 -0.970 -0.926 9999.999 RESID 27 (S): 9999.999 -1.230 9999.999 9999.999 -1.674 9999.999 RESID 28 (E): 9999.999 -0.079 9999.999 -0.845 0.234 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.500 9999.999 9999.999 RESID 30 (R): 9999.999 0.033 9999.999 0.461 0.364 9999.999 RESID 31 (F): 9999.999 -0.188 9999.999 0.573 -0.576 9999.999 RESID 32 (A): 9999.999 -0.278 9999.999 0.129 -0.770 9999.999 RESID 33 (V): 9999.999 -0.655 9999.999 1.298 -1.405 9999.999 RESID 34 (A): 9999.999 -0.385 9999.999 0.648 -0.049 9999.999 RESID 35 (Y): 9999.999 0.722 9999.999 -1.481 2.837 9999.999 RESID 36 (S): 9999.999 0.039 9999.999 -0.168 0.256 9999.999 RESID 37 (N): 9999.999 0.121 9999.999 0.022 -1.109 9999.999 RESID 38 (D): 9999.999 0.223 9999.999 0.860 -0.540 9999.999 RESID 39 (T): 9999.999 -0.404 9999.999 0.303 1.076 9999.999 RESID 40 (M): 9999.999 0.299 9999.999 -0.482 -0.425 9999.999 RESID 41 (E): 9999.999 -0.437 9999.999 -0.072 1.508 9999.999 RESID 42 (E): 9999.999 -0.102 9999.999 1.203 -0.903 9999.999 RESID 43 (H): 9999.999 -0.346 9999.999 -0.433 -0.515 9999.999 RESID 44 (S): 9999.999 -0.055 9999.999 1.008 -1.406 9999.999 RESID 45 (F): 9999.999 0.237 9999.999 0.333 1.403 9999.999 RESID 46 (T): 9999.999 0.042 9999.999 -1.320 -0.931 9999.999 RESID 47 (D): 9999.999 -0.060 9999.999 1.004 -0.226 9999.999 RESID 48 (E): 9999.999 0.023 9999.999 0.075 1.681 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -2.178 9999.999 9999.999 RESID 50 (V): 9999.999 -0.103 9999.999 3.295 -2.212 9999.999 RESID 51 (E): 9999.999 -0.283 9999.999 -0.056 1.145 9999.999 RESID 52 (I): 9999.999 0.093 9999.999 -1.692 -1.181 9999.999 RESID 53 (S): 9999.999 -0.190 9999.999 0.410 0.300 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.171 9999.999 9999.999 RESID 55 (Y): 9999.999 0.083 9999.999 -0.858 -0.588 9999.999 RESID 56 (D): 9999.999 -0.275 9999.999 -0.786 1.423 9999.999 RESID 57 (A): 9999.999 -0.724 9999.999 -1.770 0.416 9999.999 RESID 58 (Q): 9999.999 -0.262 9999.999 -0.689 -1.048 9999.999 RESID 59 (K): 9999.999 -0.118 9999.999 -1.258 -1.319 9999.999 RESID 60 (T): 9999.999 -0.218 9999.999 -1.519 0.967 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -3.257 9999.999 9999.999 RESID 62 (R): 9999.999 0.521 9999.999 -1.027 1.925 9999.999 RESID 63 (Q): 9999.999 -0.429 9999.999 1.003 0.482 9999.999 RESID 64 (T): 9999.999 0.010 9999.999 1.053 -0.812 9999.999 RESID 65 (L): 9999.999 -0.410 9999.999 -1.069 -4.798 9999.999 RESID 66 (T): 9999.999 -0.513 9999.999 -0.136 -0.327 9999.999 RESID 67 (L): 9999.999 0.248 9999.999 0.873 0.142 9999.999 RESID 68 (H): 9999.999 0.114 9999.999 -0.441 -0.091 9999.999 RESID 69 (Y): 9999.999 -0.926 9999.999 3.681 -0.008 9999.999 RESID 70 (Q): 9999.999 -0.314 9999.999 -1.565 -2.149 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.019 9999.999 9999.999 RESID 72 (H): 9999.999 -0.078 9999.999 0.805 1.374 9999.999 RESID 73 (E): 9999.999 0.936 9999.999 0.007 0.459 9999.999 RESID 74 (V): 9999.999 -0.415 9999.999 1.059 -1.761 9999.999 RESID 75 (S): 9999.999 0.007 9999.999 1.460 0.077 9999.999 RESID 76 (F): 9999.999 -0.225 9999.999 0.025 -4.128 9999.999 RESID 77 (D): 9999.999 0.155 9999.999 0.749 -1.768 9999.999 RESID 78 (V): 9999.999 -0.253 9999.999 -0.508 0.506 9999.999 RESID 79 (L): 9999.999 -0.128 9999.999 0.451 -0.725 9999.999 RESID 80 (V): 9999.999 -0.178 9999.999 0.832 -0.942 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.093 -1.135 9999.999 RESID 82 (P): 9999.999 -0.035 9999.999 -0.123 0.355 9999.999 RESID 83 (K): 9999.999 -0.091 9999.999 -0.477 -0.142 9999.999 RESID 84 (A): 9999.999 -0.515 9999.999 0.853 -3.773 9999.999 RESID 85 (A): 9999.999 -0.276 9999.999 0.137 -0.544 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.329 9999.999 0.394 -1.240 9999.999 RESID 88 (D): 9999.999 -0.773 9999.999 1.927 -3.923 9999.999 RMS(OBS, PRED) for N (n=83): 4.95069 ppm Std.dev. of prediction error for HA: 0.452384 ppm Average of prediction error for HA: 0.171585 (> 3*0.452384/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.484169 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.16764 ppm RMS(OBS, PRED) for CB (n=79): 1.52092 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 15: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.551 -0.125 RESID 2 (P): CA 63.053 62.998 0.055 RESID 2 (P): CB 32.185 32.363 -0.178 RESID 3 (K): N 122.412 122.003 0.409 RESID 3 (K): HA 4.208 4.923 -0.715 RESID 3 (K): CA 56.095 54.830 1.265 RESID 3 (K): CB 33.225 33.357 -0.132 RESID 4 (T): N 117.267 117.281 -0.014 RESID 4 (T): HA 4.712 5.242 -0.530 RESID 4 (T): CA 60.400 60.593 -0.193 RESID 4 (T): CB 71.286 70.447 0.839 RESID 5 (I): N 124.469 122.095 2.374 RESID 5 (I): HA 3.759 5.145 -1.386 RESID 5 (I): CA 62.707 59.228 3.479 RESID 5 (I): CB 39.064 39.938 -0.874 RESID 6 (L): N 127.416 121.372 6.044 RESID 6 (L): HA 4.356 4.821 -0.465 RESID 6 (L): CA 55.221 54.207 1.014 RESID 6 (L): CB 42.775 43.420 -0.645 RESID 7 (G): N 105.743 107.899 -2.156 RESID 7 (G): CA 44.877 44.578 0.299 RESID 8 (I): N 113.109 122.131 -9.022 RESID 8 (I): HA 5.444 5.015 0.429 RESID 8 (I): CA 59.305 59.870 -0.565 RESID 8 (I): CB 42.148 42.625 -0.477 RESID 9 (E): N 119.502 126.708 -7.206 RESID 9 (E): HA 4.767 5.335 -0.568 RESID 9 (E): CA 54.474 54.767 -0.293 RESID 9 (E): CB 33.785 33.157 0.628 RESID 10 (V): N 125.392 127.018 -1.626 RESID 10 (V): HA 3.969 4.141 -0.172 RESID 10 (V): CA 65.188 62.965 2.223 RESID 10 (V): CB 31.372 31.502 -0.130 RESID 11 (S): N 125.798 125.148 0.650 RESID 11 (S): HA 4.592 4.750 -0.158 RESID 11 (S): CA 58.350 57.586 0.764 RESID 11 (S): CB 64.580 64.673 -0.093 RESID 12 (Q): N 123.552 119.618 3.934 RESID 12 (Q): HA 4.359 4.440 -0.081 RESID 12 (Q): CA 55.787 55.917 -0.130 RESID 12 (Q): CB 31.617 29.160 2.457 RESID 13 (E): N 126.494 123.124 3.370 RESID 13 (E): CB 28.890 30.474 -1.584 RESID 14 (P): HA 4.109 3.966 0.143 RESID 14 (P): CA 60.956 62.118 -1.162 RESID 14 (P): CB 32.958 31.305 1.653 RESID 15 (K): N 120.326 121.740 -1.414 RESID 15 (K): HA 3.874 4.269 -0.395 RESID 15 (K): CA 58.765 57.555 1.210 RESID 15 (K): CB 32.411 33.832 -1.421 RESID 16 (K): N 124.935 120.282 4.653 RESID 16 (K): HA 4.849 3.776 1.073 RESID 16 (K): CA 56.392 57.244 -0.852 RESID 16 (K): CB 34.892 30.866 4.026 RESID 17 (D): N 119.940 121.329 -1.389 RESID 17 (D): HA 5.212 5.000 0.212 RESID 17 (D): CA 53.570 52.563 1.007 RESID 17 (D): CB 42.435 44.126 -1.691 RESID 18 (Y): N 121.043 123.870 -2.827 RESID 18 (Y): HA 4.618 5.141 -0.523 RESID 18 (Y): CA 58.053 56.769 1.284 RESID 18 (Y): CB 43.339 42.370 0.969 RESID 19 (L): N 124.290 123.734 0.556 RESID 19 (L): HA 5.247 4.920 0.327 RESID 19 (L): CA 52.699 53.714 -1.015 RESID 19 (L): CB 44.091 44.640 -0.549 RESID 20 (V): N 119.067 126.737 -7.670 RESID 20 (V): HA 3.641 3.543 0.098 RESID 20 (V): CA 63.874 65.427 -1.553 RESID 20 (V): CB 32.187 31.549 0.638 RESID 21 (G): N 115.330 115.530 -0.200 RESID 21 (G): CA 44.467 45.269 -0.802 RESID 22 (D): N 124.099 119.582 4.517 RESID 22 (D): HA 4.609 4.795 -0.186 RESID 22 (D): CA 55.337 55.071 0.266 RESID 22 (D): CB 41.916 43.224 -1.308 RESID 23 (S): N 116.410 114.039 2.371 RESID 23 (S): HA 4.592 4.515 0.077 RESID 23 (S): CA 57.629 58.092 -0.463 RESID 23 (S): CB 63.960 61.384 2.576 RESID 24 (L): N 121.276 119.868 1.408 RESID 24 (L): HA 4.255 3.040 1.215 RESID 24 (L): CA 55.291 54.965 0.326 RESID 24 (L): CB 42.211 40.722 1.489 RESID 25 (D): N 119.231 125.566 -6.335 RESID 25 (D): HA 4.577 4.591 -0.014 RESID 25 (D): CA 53.549 53.085 0.464 RESID 25 (D): CB 38.818 42.041 -3.223 RESID 26 (L): N 121.168 123.408 -2.240 RESID 26 (L): HA 4.350 4.380 -0.030 RESID 26 (L): CA 53.656 54.593 -0.937 RESID 26 (L): CB 41.115 41.339 -0.224 RESID 27 (S): N 116.003 118.509 -2.506 RESID 27 (S): HA 3.929 4.780 -0.851 RESID 27 (S): CB 62.930 64.283 -1.353 RESID 28 (E): N 120.215 119.214 1.001 RESID 28 (E): HA 4.278 4.377 -0.099 RESID 28 (E): CA 55.780 56.676 -0.896 RESID 28 (E): CB 30.549 30.395 0.154 RESID 29 (G): N 105.496 107.962 -2.466 RESID 29 (G): CA 44.378 45.923 -1.545 RESID 30 (R): N 126.357 120.887 5.470 RESID 30 (R): HA 5.314 5.092 0.222 RESID 30 (R): CA 54.363 53.973 0.390 RESID 30 (R): CB 34.338 33.972 0.366 RESID 31 (F): N 119.500 117.157 2.343 RESID 31 (F): HA 5.475 5.748 -0.273 RESID 31 (F): CA 55.395 54.840 0.555 RESID 31 (F): CB 41.670 42.387 -0.717 RESID 32 (A): N 123.554 122.750 0.804 RESID 32 (A): HA 5.001 5.525 -0.524 RESID 32 (A): CA 50.076 49.991 0.085 RESID 32 (A): CB 21.889 22.822 -0.933 RESID 33 (V): N 123.669 118.765 4.904 RESID 33 (V): HA 4.282 5.216 -0.934 RESID 33 (V): CA 61.007 59.404 1.603 RESID 33 (V): CB 33.214 35.202 -1.988 RESID 34 (A): N 129.295 130.056 -0.761 RESID 34 (A): HA 4.900 5.704 -0.804 RESID 34 (A): CA 50.789 50.068 0.721 RESID 34 (A): CB 20.298 21.343 -1.045 RESID 35 (Y): N 120.004 124.880 -4.876 RESID 35 (Y): HA 5.424 4.949 0.475 RESID 35 (Y): CA 57.622 57.279 0.343 RESID 35 (Y): CB 42.266 40.645 1.621 RESID 36 (S): N 115.138 122.163 -7.025 RESID 36 (S): HA 4.191 4.133 0.058 RESID 36 (S): CA 60.453 60.885 -0.432 RESID 36 (S): CB 62.995 62.576 0.419 RESID 37 (N): N 121.102 118.577 2.525 RESID 37 (N): HA 4.873 4.707 0.166 RESID 37 (N): CA 51.967 51.863 0.104 RESID 37 (N): CB 37.153 38.133 -0.980 RESID 38 (D): N 113.921 115.837 -1.916 RESID 38 (D): HA 4.494 4.168 0.326 RESID 38 (D): CA 55.746 55.273 0.473 RESID 38 (D): CB 38.813 38.870 -0.057 RESID 39 (T): N 105.317 112.521 -7.204 RESID 39 (T): HA 4.707 5.118 -0.411 RESID 39 (T): CA 60.356 60.956 -0.600 RESID 39 (T): CB 73.277 73.184 0.093 RESID 40 (M): N 119.201 122.878 -3.677 RESID 40 (M): HA 5.750 5.495 0.255 RESID 40 (M): CA 53.909 54.382 -0.473 RESID 40 (M): CB 35.892 36.923 -1.031 RESID 41 (E): N 121.387 123.867 -2.480 RESID 41 (E): HA 4.639 5.046 -0.407 RESID 41 (E): CA 54.744 54.875 -0.131 RESID 41 (E): CB 34.662 32.929 1.733 RESID 42 (E): N 125.928 123.679 2.249 RESID 42 (E): HA 4.823 4.974 -0.151 RESID 42 (E): CA 55.646 54.380 1.266 RESID 42 (E): CB 31.892 32.821 -0.929 RESID 43 (H): N 121.991 119.215 2.776 RESID 43 (H): HA 4.402 4.815 -0.413 RESID 43 (H): CA 54.297 54.739 -0.442 RESID 43 (H): CB 33.370 33.923 -0.553 RESID 44 (S): N 115.014 117.034 -2.020 RESID 44 (S): HA 5.092 4.849 0.243 RESID 44 (S): CA 57.312 56.631 0.681 RESID 44 (S): CB 63.984 65.698 -1.714 RESID 45 (F): N 124.570 127.084 -2.514 RESID 45 (F): HA 4.426 4.048 0.378 RESID 45 (F): CA 58.951 58.793 0.158 RESID 45 (F): CB 38.791 37.459 1.332 RESID 46 (T): N 103.526 117.048 -13.522 RESID 46 (T): HA 4.385 4.243 0.142 RESID 46 (T): CA 60.783 62.402 -1.619 RESID 46 (T): CB 68.682 71.698 -3.016 RESID 47 (D): N 123.380 121.730 1.650 RESID 47 (D): HA 4.562 4.975 -0.413 RESID 47 (D): CA 54.888 53.081 1.807 RESID 47 (D): CB 41.133 43.060 -1.927 RESID 48 (E): N 121.226 126.019 -4.793 RESID 48 (E): HA 4.133 4.698 -0.565 RESID 48 (E): CA 57.931 56.377 1.554 RESID 48 (E): CB 29.656 30.030 -0.374 RESID 49 (G): N 112.660 109.440 3.220 RESID 49 (G): CA 44.945 47.894 -2.949 RESID 50 (V): N 121.672 119.745 1.927 RESID 50 (V): HA 4.582 4.675 -0.093 RESID 50 (V): CA 62.821 59.931 2.890 RESID 50 (V): CB 32.034 34.103 -2.069 RESID 51 (E): N 127.946 126.895 1.051 RESID 51 (E): HA 4.819 5.001 -0.182 RESID 51 (E): CA 54.887 55.133 -0.246 RESID 51 (E): CB 33.371 32.223 1.148 RESID 52 (I): N 126.322 124.494 1.828 RESID 52 (I): HA 5.297 4.967 0.330 RESID 52 (I): CA 58.578 60.100 -1.522 RESID 52 (I): CB 38.247 40.018 -1.771 RESID 53 (S): N 123.595 121.254 2.341 RESID 53 (S): HA 4.991 5.053 -0.062 RESID 53 (S): CA 56.927 56.353 0.574 RESID 53 (S): CB 66.893 66.202 0.691 RESID 54 (G): N 105.464 114.660 -9.196 RESID 54 (G): CA 45.100 45.211 -0.111 RESID 55 (Y): N 120.601 120.099 0.502 RESID 55 (Y): HA 4.634 4.595 0.039 RESID 55 (Y): CA 57.249 58.167 -0.918 RESID 55 (Y): CB 39.300 39.899 -0.599 RESID 56 (D): N 130.756 122.823 7.933 RESID 56 (D): HA 4.335 4.890 -0.555 RESID 56 (D): CA 51.930 53.516 -1.586 RESID 56 (D): CB 42.104 43.240 -1.136 RESID 57 (A): N 127.595 127.449 0.146 RESID 57 (A): HA 3.607 4.531 -0.924 RESID 57 (A): CA 53.247 52.268 0.979 RESID 57 (A): CB 18.894 18.381 0.513 RESID 58 (Q): N 110.353 117.704 -7.351 RESID 58 (Q): HA 4.218 4.534 -0.316 RESID 58 (Q): CA 54.232 57.017 -2.785 RESID 58 (Q): CB 28.541 30.547 -2.006 RESID 59 (K): N 123.829 120.422 3.407 RESID 59 (K): HA 4.368 3.961 0.407 RESID 59 (K): CA 54.732 59.764 -5.032 RESID 59 (K): CB 33.957 32.167 1.790 RESID 60 (T): N 112.254 112.577 -0.323 RESID 60 (T): HA 4.001 4.348 -0.347 RESID 60 (T): CA 61.257 62.115 -0.858 RESID 60 (T): CB 70.454 68.840 1.614 RESID 61 (G): N 109.109 110.098 -0.989 RESID 61 (G): CA 43.658 45.293 -1.635 RESID 62 (R): N 121.246 121.356 -0.110 RESID 62 (R): HA 4.885 4.720 0.165 RESID 62 (R): CA 55.919 55.484 0.435 RESID 62 (R): CB 30.711 30.253 0.458 RESID 63 (Q): N 127.355 123.804 3.551 RESID 63 (Q): HA 4.599 4.962 -0.363 RESID 63 (Q): CA 55.406 54.142 1.264 RESID 63 (Q): CB 31.825 32.068 -0.243 RESID 64 (T): N 120.262 114.073 6.189 RESID 64 (T): HA 4.747 4.615 0.132 RESID 64 (T): CA 62.257 61.622 0.635 RESID 64 (T): CB 69.384 69.807 -0.423 RESID 65 (L): N 103.173 124.398 -21.225 RESID 65 (L): HA 4.624 5.309 -0.685 RESID 65 (L): CA 52.864 53.833 -0.969 RESID 65 (L): CB 41.356 45.886 -4.530 RESID 66 (T): N 113.554 121.446 -7.892 RESID 66 (T): HA 4.582 5.013 -0.431 RESID 66 (T): CA 61.901 61.944 -0.043 RESID 66 (T): CB 71.071 71.186 -0.115 RESID 67 (L): N 131.077 125.372 5.705 RESID 67 (L): HA 5.493 5.163 0.330 RESID 67 (L): CA 54.817 53.777 1.040 RESID 67 (L): CB 42.984 42.701 0.283 RESID 68 (H): N 123.965 122.964 1.001 RESID 68 (H): HA 5.185 5.241 -0.056 RESID 68 (H): CA 53.601 54.121 -0.520 RESID 68 (H): CB 30.628 30.793 -0.165 RESID 69 (Y): N 122.897 125.810 -2.913 RESID 69 (Y): HA 4.516 5.082 -0.566 RESID 69 (Y): CA 58.797 56.349 2.448 RESID 69 (Y): CB 41.373 41.711 -0.338 RESID 70 (Q): N 125.281 123.465 1.816 RESID 70 (Q): HA 3.530 4.018 -0.488 RESID 70 (Q): CA 56.551 56.738 -0.187 RESID 70 (Q): CB 26.259 27.748 -1.489 RESID 71 (G): N 103.587 112.971 -9.384 RESID 71 (G): CA 45.478 45.613 -0.135 RESID 72 (H): N 121.081 117.346 3.735 RESID 72 (H): HA 4.593 4.795 -0.202 RESID 72 (H): CA 55.428 55.184 0.244 RESID 72 (H): CB 32.707 32.169 0.538 RESID 73 (E): N 118.675 119.119 -0.444 RESID 73 (E): HA 5.666 5.413 0.253 RESID 73 (E): CA 54.636 55.090 -0.454 RESID 73 (E): CB 33.790 33.479 0.311 RESID 74 (V): N 118.850 122.503 -3.653 RESID 74 (V): HA 4.463 4.776 -0.313 RESID 74 (V): CA 61.108 59.916 1.192 RESID 74 (V): CB 34.148 35.901 -1.753 RESID 75 (S): N 122.027 122.330 -0.303 RESID 75 (S): HA 5.780 5.504 0.276 RESID 75 (S): CA 57.732 56.797 0.935 RESID 75 (S): CB 66.037 65.433 0.604 RESID 76 (F): N 118.193 122.223 -4.030 RESID 76 (F): HA 4.863 5.051 -0.188 RESID 76 (F): CA 56.673 56.349 0.324 RESID 76 (F): CB 40.279 43.668 -3.389 RESID 77 (D): N 120.491 119.834 0.657 RESID 77 (D): HA 5.806 5.452 0.354 RESID 77 (D): CA 53.073 52.824 0.249 RESID 77 (D): CB 42.741 42.739 0.002 RESID 78 (V): N 110.657 121.226 -10.569 RESID 78 (V): HA 5.047 5.123 -0.076 RESID 78 (V): CA 59.053 59.411 -0.358 RESID 78 (V): CB 35.283 34.656 0.627 RESID 79 (L): N 122.939 125.484 -2.545 RESID 79 (L): HA 4.949 5.068 -0.119 RESID 79 (L): CA 54.177 53.004 1.173 RESID 79 (L): CB 45.105 45.595 -0.490 RESID 80 (V): N 126.472 122.945 3.527 RESID 80 (V): HA 4.715 4.760 -0.045 RESID 80 (V): CA 61.147 60.229 0.918 RESID 80 (V): CB 32.895 33.821 -0.926 RESID 81 (S): N 126.279 121.491 4.788 RESID 81 (S): CA 56.939 55.184 1.755 RESID 81 (S): CB 63.402 64.820 -1.418 RESID 82 (P): HA 4.505 4.578 -0.073 RESID 82 (P): CA 62.559 62.189 0.370 RESID 82 (P): CB 32.346 32.928 -0.582 RESID 83 (K): N 120.496 121.827 -1.331 RESID 83 (K): HA 4.201 4.485 -0.284 RESID 83 (K): CA 56.594 56.254 0.340 RESID 83 (K): CB 33.495 33.137 0.358 RESID 84 (A): N 126.301 127.158 -0.857 RESID 84 (A): HA 4.242 4.755 -0.513 RESID 84 (A): CA 52.163 51.306 0.857 RESID 84 (A): CB 19.155 22.285 -3.130 RESID 85 (A): N 121.954 120.509 1.445 RESID 85 (A): HA 4.234 5.029 -0.795 RESID 85 (A): CA 52.147 50.792 1.355 RESID 85 (A): CB 19.355 21.010 -1.655 RESID 86 (L): N 124.450 118.368 6.082 RESID 87 (N): HA 4.871 5.651 -0.780 RESID 87 (N): CA 53.032 51.241 1.791 RESID 87 (N): CB 41.153 41.698 -0.545 RESID 88 (D): N 123.652 120.700 2.952 RESID 88 (D): HA 4.509 5.387 -0.878 RESID 88 (D): CA 54.734 52.313 2.421 RESID 88 (D): CB 41.045 42.925 -1.880 N HA C CA CB H RESID 2 (P): 9999.999 -0.125 9999.999 0.055 -0.178 9999.999 RESID 3 (K): 9999.999 -0.715 9999.999 1.265 -0.132 9999.999 RESID 4 (T): 9999.999 -0.530 9999.999 -0.193 0.839 9999.999 RESID 5 (I): 9999.999 -1.386 9999.999 3.479 -0.874 9999.999 RESID 6 (L): 9999.999 -0.465 9999.999 1.014 -0.645 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.299 9999.999 9999.999 RESID 8 (I): 9999.999 0.429 9999.999 -0.565 -0.477 9999.999 RESID 9 (E): 9999.999 -0.568 9999.999 -0.293 0.628 9999.999 RESID 10 (V): 9999.999 -0.172 9999.999 2.223 -0.130 9999.999 RESID 11 (S): 9999.999 -0.158 9999.999 0.764 -0.093 9999.999 RESID 12 (Q): 9999.999 -0.081 9999.999 -0.130 2.457 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.584 9999.999 RESID 14 (P): 9999.999 0.143 9999.999 -1.162 1.653 9999.999 RESID 15 (K): 9999.999 -0.395 9999.999 1.210 -1.421 9999.999 RESID 16 (K): 9999.999 1.073 9999.999 -0.852 4.026 9999.999 RESID 17 (D): 9999.999 0.212 9999.999 1.007 -1.691 9999.999 RESID 18 (Y): 9999.999 -0.523 9999.999 1.284 0.969 9999.999 RESID 19 (L): 9999.999 0.327 9999.999 -1.015 -0.549 9999.999 RESID 20 (V): 9999.999 0.098 9999.999 -1.553 0.638 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.802 9999.999 9999.999 RESID 22 (D): 9999.999 -0.186 9999.999 0.266 -1.308 9999.999 RESID 23 (S): 9999.999 0.077 9999.999 -0.463 2.576 9999.999 RESID 24 (L): 9999.999 1.215 9999.999 0.326 1.489 9999.999 RESID 25 (D): 9999.999 -0.014 9999.999 0.464 -3.223 9999.999 RESID 26 (L): 9999.999 -0.030 9999.999 -0.937 -0.224 9999.999 RESID 27 (S): 9999.999 -0.851 9999.999 9999.999 -1.353 9999.999 RESID 28 (E): 9999.999 -0.099 9999.999 -0.896 0.154 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.545 9999.999 9999.999 RESID 30 (R): 9999.999 0.222 9999.999 0.390 0.366 9999.999 RESID 31 (F): 9999.999 -0.273 9999.999 0.555 -0.717 9999.999 RESID 32 (A): 9999.999 -0.524 9999.999 0.085 -0.933 9999.999 RESID 33 (V): 9999.999 -0.934 9999.999 1.603 -1.988 9999.999 RESID 34 (A): 9999.999 -0.804 9999.999 0.721 -1.045 9999.999 RESID 35 (Y): 9999.999 0.475 9999.999 0.343 1.621 9999.999 RESID 36 (S): 9999.999 0.058 9999.999 -0.432 0.419 9999.999 RESID 37 (N): 9999.999 0.166 9999.999 0.104 -0.980 9999.999 RESID 38 (D): 9999.999 0.326 9999.999 0.473 -0.057 9999.999 RESID 39 (T): 9999.999 -0.411 9999.999 -0.600 0.093 9999.999 RESID 40 (M): 9999.999 0.255 9999.999 -0.473 -1.031 9999.999 RESID 41 (E): 9999.999 -0.407 9999.999 -0.131 1.733 9999.999 RESID 42 (E): 9999.999 -0.151 9999.999 1.266 -0.929 9999.999 RESID 43 (H): 9999.999 -0.413 9999.999 -0.442 -0.553 9999.999 RESID 44 (S): 9999.999 0.243 9999.999 0.681 -1.714 9999.999 RESID 45 (F): 9999.999 0.378 9999.999 0.158 1.332 9999.999 RESID 46 (T): 9999.999 0.142 9999.999 -1.619 -3.016 9999.999 RESID 47 (D): 9999.999 -0.413 9999.999 1.807 -1.927 9999.999 RESID 48 (E): 9999.999 -0.565 9999.999 1.554 -0.374 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -2.949 9999.999 9999.999 RESID 50 (V): 9999.999 -0.093 9999.999 2.890 -2.069 9999.999 RESID 51 (E): 9999.999 -0.182 9999.999 -0.246 1.148 9999.999 RESID 52 (I): 9999.999 0.330 9999.999 -1.522 -1.771 9999.999 RESID 53 (S): 9999.999 -0.062 9999.999 0.574 0.691 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.111 9999.999 9999.999 RESID 55 (Y): 9999.999 0.039 9999.999 -0.918 -0.599 9999.999 RESID 56 (D): 9999.999 -0.555 9999.999 -1.586 -1.136 9999.999 RESID 57 (A): 9999.999 -0.924 9999.999 0.979 0.513 9999.999 RESID 58 (Q): 9999.999 -0.316 9999.999 -2.785 -2.006 9999.999 RESID 59 (K): 9999.999 0.407 9999.999 -5.032 1.790 9999.999 RESID 60 (T): 9999.999 -0.347 9999.999 -0.858 1.614 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.635 9999.999 9999.999 RESID 62 (R): 9999.999 0.165 9999.999 0.435 0.458 9999.999 RESID 63 (Q): 9999.999 -0.363 9999.999 1.264 -0.243 9999.999 RESID 64 (T): 9999.999 0.132 9999.999 0.635 -0.423 9999.999 RESID 65 (L): 9999.999 -0.685 9999.999 -0.969 -4.530 9999.999 RESID 66 (T): 9999.999 -0.431 9999.999 -0.043 -0.115 9999.999 RESID 67 (L): 9999.999 0.330 9999.999 1.040 0.283 9999.999 RESID 68 (H): 9999.999 -0.056 9999.999 -0.520 -0.165 9999.999 RESID 69 (Y): 9999.999 -0.566 9999.999 2.448 -0.338 9999.999 RESID 70 (Q): 9999.999 -0.488 9999.999 -0.187 -1.489 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 -0.135 9999.999 9999.999 RESID 72 (H): 9999.999 -0.202 9999.999 0.244 0.538 9999.999 RESID 73 (E): 9999.999 0.253 9999.999 -0.454 0.311 9999.999 RESID 74 (V): 9999.999 -0.313 9999.999 1.192 -1.753 9999.999 RESID 75 (S): 9999.999 0.276 9999.999 0.935 0.604 9999.999 RESID 76 (F): 9999.999 -0.188 9999.999 0.324 -3.389 9999.999 RESID 77 (D): 9999.999 0.354 9999.999 0.249 0.002 9999.999 RESID 78 (V): 9999.999 -0.076 9999.999 -0.358 0.627 9999.999 RESID 79 (L): 9999.999 -0.119 9999.999 1.173 -0.490 9999.999 RESID 80 (V): 9999.999 -0.045 9999.999 0.918 -0.926 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.755 -1.418 9999.999 RESID 82 (P): 9999.999 -0.073 9999.999 0.370 -0.582 9999.999 RESID 83 (K): 9999.999 -0.284 9999.999 0.340 0.358 9999.999 RESID 84 (A): 9999.999 -0.513 9999.999 0.857 -3.130 9999.999 RESID 85 (A): 9999.999 -0.795 9999.999 1.355 -1.655 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.780 9999.999 1.791 -0.545 9999.999 RESID 88 (D): 9999.999 -0.878 9999.999 2.421 -1.880 9999.999 RMS(OBS, PRED) for N (n=83): 4.96367 ppm Std.dev. of prediction error for HA: 0.485753 ppm Average of prediction error for HA: 0.189724 (> 3*0.485753/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.521872 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.3089 ppm RMS(OBS, PRED) for CB (n=79): 1.48802 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 16: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.545 -0.119 RESID 2 (P): CA 63.053 62.933 0.120 RESID 2 (P): CB 32.185 32.550 -0.365 RESID 3 (K): N 122.412 121.577 0.835 RESID 3 (K): HA 4.208 4.864 -0.656 RESID 3 (K): CA 56.095 54.828 1.267 RESID 3 (K): CB 33.225 33.149 0.076 RESID 4 (T): N 117.267 117.241 0.026 RESID 4 (T): HA 4.712 5.209 -0.497 RESID 4 (T): CA 60.400 60.589 -0.189 RESID 4 (T): CB 71.286 70.505 0.781 RESID 5 (I): N 124.469 122.117 2.352 RESID 5 (I): HA 3.759 5.124 -1.365 RESID 5 (I): CA 62.707 59.170 3.537 RESID 5 (I): CB 39.064 39.948 -0.884 RESID 6 (L): N 127.416 122.576 4.840 RESID 6 (L): HA 4.356 4.726 -0.370 RESID 6 (L): CA 55.221 54.208 1.013 RESID 6 (L): CB 42.775 43.130 -0.355 RESID 7 (G): N 105.743 106.018 -0.275 RESID 7 (G): CA 44.877 44.762 0.115 RESID 8 (I): N 113.109 122.998 -9.889 RESID 8 (I): HA 5.444 5.154 0.290 RESID 8 (I): CA 59.305 59.021 0.284 RESID 8 (I): CB 42.148 42.673 -0.525 RESID 9 (E): N 119.502 127.324 -7.822 RESID 9 (E): HA 4.767 5.046 -0.279 RESID 9 (E): CA 54.474 54.784 -0.310 RESID 9 (E): CB 33.785 33.550 0.235 RESID 10 (V): N 125.392 126.826 -1.434 RESID 10 (V): HA 3.969 4.564 -0.595 RESID 10 (V): CA 65.188 63.017 2.171 RESID 10 (V): CB 31.372 31.848 -0.476 RESID 11 (S): N 125.798 125.151 0.647 RESID 11 (S): HA 4.592 4.822 -0.230 RESID 11 (S): CA 58.350 57.650 0.700 RESID 11 (S): CB 64.580 64.503 0.077 RESID 12 (Q): N 123.552 119.786 3.766 RESID 12 (Q): HA 4.359 4.531 -0.172 RESID 12 (Q): CA 55.787 56.035 -0.248 RESID 12 (Q): CB 31.617 29.213 2.404 RESID 13 (E): N 126.494 123.350 3.144 RESID 13 (E): CB 28.890 30.389 -1.499 RESID 14 (P): HA 4.109 3.938 0.171 RESID 14 (P): CA 60.956 62.228 -1.272 RESID 14 (P): CB 32.958 31.343 1.615 RESID 15 (K): N 120.326 121.859 -1.533 RESID 15 (K): HA 3.874 4.330 -0.456 RESID 15 (K): CA 58.765 57.611 1.154 RESID 15 (K): CB 32.411 33.852 -1.441 RESID 16 (K): N 124.935 119.865 5.070 RESID 16 (K): HA 4.849 3.804 1.045 RESID 16 (K): CA 56.392 57.286 -0.894 RESID 16 (K): CB 34.892 29.865 5.027 RESID 17 (D): N 119.940 118.316 1.624 RESID 17 (D): HA 5.212 5.395 -0.183 RESID 17 (D): CA 53.570 53.204 0.366 RESID 17 (D): CB 42.435 43.925 -1.490 RESID 18 (Y): N 121.043 123.951 -2.908 RESID 18 (Y): HA 4.618 4.922 -0.304 RESID 18 (Y): CA 58.053 56.709 1.344 RESID 18 (Y): CB 43.339 42.687 0.652 RESID 19 (L): N 124.290 125.049 -0.759 RESID 19 (L): HA 5.247 4.493 0.754 RESID 19 (L): CA 52.699 54.493 -1.794 RESID 19 (L): CB 44.091 42.179 1.912 RESID 20 (V): N 119.067 122.897 -3.830 RESID 20 (V): HA 3.641 3.920 -0.279 RESID 20 (V): CA 63.874 63.188 0.686 RESID 20 (V): CB 32.187 31.401 0.786 RESID 21 (G): N 115.330 114.369 0.961 RESID 21 (G): CA 44.467 45.921 -1.454 RESID 22 (D): N 124.099 121.004 3.095 RESID 22 (D): HA 4.609 4.943 -0.334 RESID 22 (D): CA 55.337 52.781 2.556 RESID 22 (D): CB 41.916 41.464 0.452 RESID 23 (S): N 116.410 113.747 2.663 RESID 23 (S): HA 4.592 4.437 0.155 RESID 23 (S): CA 57.629 60.705 -3.076 RESID 23 (S): CB 63.960 62.042 1.918 RESID 24 (L): N 121.276 123.790 -2.514 RESID 24 (L): HA 4.255 4.455 -0.200 RESID 24 (L): CA 55.291 54.757 0.534 RESID 24 (L): CB 42.211 42.066 0.145 RESID 25 (D): N 119.231 120.370 -1.139 RESID 25 (D): HA 4.577 4.835 -0.258 RESID 25 (D): CA 53.549 52.761 0.788 RESID 25 (D): CB 38.818 41.224 -2.406 RESID 26 (L): N 121.168 124.883 -3.715 RESID 26 (L): HA 4.350 4.611 -0.261 RESID 26 (L): CA 53.656 54.439 -0.783 RESID 26 (L): CB 41.115 45.013 -3.898 RESID 27 (S): N 116.003 118.538 -2.535 RESID 27 (S): HA 3.929 5.112 -1.183 RESID 27 (S): CB 62.930 64.676 -1.746 RESID 28 (E): N 120.215 119.821 0.394 RESID 28 (E): HA 4.278 4.268 0.010 RESID 28 (E): CA 55.780 58.502 -2.722 RESID 28 (E): CB 30.549 29.914 0.635 RESID 29 (G): N 105.496 107.987 -2.491 RESID 29 (G): CA 44.378 46.890 -2.512 RESID 30 (R): N 126.357 120.689 5.668 RESID 30 (R): HA 5.314 5.327 -0.013 RESID 30 (R): CA 54.363 54.298 0.065 RESID 30 (R): CB 34.338 33.919 0.419 RESID 31 (F): N 119.500 116.962 2.538 RESID 31 (F): HA 5.475 5.894 -0.419 RESID 31 (F): CA 55.395 55.001 0.394 RESID 31 (F): CB 41.670 42.507 -0.837 RESID 32 (A): N 123.554 122.552 1.002 RESID 32 (A): HA 5.001 5.353 -0.352 RESID 32 (A): CA 50.076 49.767 0.309 RESID 32 (A): CB 21.889 22.743 -0.854 RESID 33 (V): N 123.669 118.557 5.112 RESID 33 (V): HA 4.282 5.072 -0.790 RESID 33 (V): CA 61.007 59.225 1.782 RESID 33 (V): CB 33.214 34.970 -1.756 RESID 34 (A): N 129.295 129.995 -0.700 RESID 34 (A): HA 4.900 5.669 -0.769 RESID 34 (A): CA 50.789 49.995 0.794 RESID 34 (A): CB 20.298 21.374 -1.076 RESID 35 (Y): N 120.004 124.928 -4.924 RESID 35 (Y): HA 5.424 4.923 0.501 RESID 35 (Y): CA 57.622 57.256 0.366 RESID 35 (Y): CB 42.266 40.616 1.650 RESID 36 (S): N 115.138 122.149 -7.011 RESID 36 (S): HA 4.191 4.119 0.072 RESID 36 (S): CA 60.453 60.933 -0.480 RESID 36 (S): CB 62.995 62.546 0.449 RESID 37 (N): N 121.102 118.550 2.552 RESID 37 (N): HA 4.873 4.705 0.168 RESID 37 (N): CA 51.967 51.863 0.104 RESID 37 (N): CB 37.153 38.146 -0.993 RESID 38 (D): N 113.921 115.835 -1.914 RESID 38 (D): HA 4.494 4.154 0.340 RESID 38 (D): CA 55.746 55.256 0.490 RESID 38 (D): CB 38.813 38.913 -0.100 RESID 39 (T): N 105.317 112.415 -7.098 RESID 39 (T): HA 4.707 5.076 -0.369 RESID 39 (T): CA 60.356 61.036 -0.680 RESID 39 (T): CB 73.277 73.267 0.010 RESID 40 (M): N 119.201 124.109 -4.908 RESID 40 (M): HA 5.750 5.314 0.436 RESID 40 (M): CA 53.909 54.596 -0.687 RESID 40 (M): CB 35.892 35.766 0.126 RESID 41 (E): N 121.387 125.100 -3.713 RESID 41 (E): HA 4.639 5.010 -0.371 RESID 41 (E): CA 54.744 54.829 -0.085 RESID 41 (E): CB 34.662 33.132 1.530 RESID 42 (E): N 125.928 123.337 2.591 RESID 42 (E): HA 4.823 5.018 -0.195 RESID 42 (E): CA 55.646 54.648 0.998 RESID 42 (E): CB 31.892 32.808 -0.916 RESID 43 (H): N 121.991 119.361 2.630 RESID 43 (H): HA 4.402 4.860 -0.458 RESID 43 (H): CA 54.297 54.759 -0.462 RESID 43 (H): CB 33.370 34.065 -0.695 RESID 44 (S): N 115.014 117.587 -2.573 RESID 44 (S): HA 5.092 5.032 0.060 RESID 44 (S): CA 57.312 56.552 0.760 RESID 44 (S): CB 63.984 65.769 -1.785 RESID 45 (F): N 124.570 127.293 -2.723 RESID 45 (F): HA 4.426 4.076 0.350 RESID 45 (F): CA 58.951 58.817 0.134 RESID 45 (F): CB 38.791 37.413 1.378 RESID 46 (T): N 103.526 116.117 -12.591 RESID 46 (T): HA 4.385 4.285 0.100 RESID 46 (T): CA 60.783 62.685 -1.902 RESID 46 (T): CB 68.682 71.225 -2.543 RESID 47 (D): N 123.380 121.567 1.813 RESID 47 (D): HA 4.562 4.618 -0.056 RESID 47 (D): CA 54.888 54.448 0.440 RESID 47 (D): CB 41.133 42.366 -1.233 RESID 48 (E): N 121.226 124.762 -3.536 RESID 48 (E): HA 4.133 4.591 -0.458 RESID 48 (E): CA 57.931 56.294 1.637 RESID 48 (E): CB 29.656 29.874 -0.218 RESID 49 (G): N 112.660 109.023 3.637 RESID 49 (G): CA 44.945 46.983 -2.038 RESID 50 (V): N 121.672 114.600 7.072 RESID 50 (V): HA 4.582 4.274 0.308 RESID 50 (V): CA 62.821 59.767 3.054 RESID 50 (V): CB 32.034 33.625 -1.591 RESID 51 (E): N 127.946 123.725 4.221 RESID 51 (E): HA 4.819 4.930 -0.111 RESID 51 (E): CA 54.887 55.390 -0.503 RESID 51 (E): CB 33.371 31.230 2.141 RESID 52 (I): N 126.322 126.557 -0.235 RESID 52 (I): HA 5.297 4.933 0.364 RESID 52 (I): CA 58.578 60.400 -1.822 RESID 52 (I): CB 38.247 38.839 -0.592 RESID 53 (S): N 123.595 121.977 1.618 RESID 53 (S): HA 4.991 5.173 -0.182 RESID 53 (S): CA 56.927 56.355 0.572 RESID 53 (S): CB 66.893 66.541 0.352 RESID 54 (G): N 105.464 114.399 -8.935 RESID 54 (G): CA 45.100 45.153 -0.053 RESID 55 (Y): N 120.601 121.742 -1.141 RESID 55 (Y): HA 4.634 4.595 0.039 RESID 55 (Y): CA 57.249 57.673 -0.424 RESID 55 (Y): CB 39.300 39.520 -0.220 RESID 56 (D): N 130.756 126.596 4.160 RESID 56 (D): HA 4.335 4.397 -0.062 RESID 56 (D): CA 51.930 53.806 -1.876 RESID 56 (D): CB 42.104 41.237 0.867 RESID 57 (A): N 127.595 127.192 0.403 RESID 57 (A): HA 3.607 3.996 -0.389 RESID 57 (A): CA 53.247 54.743 -1.496 RESID 57 (A): CB 18.894 18.450 0.444 RESID 58 (Q): N 110.353 115.378 -5.025 RESID 58 (Q): HA 4.218 4.381 -0.163 RESID 58 (Q): CA 54.232 57.319 -3.087 RESID 58 (Q): CB 28.541 29.421 -0.880 RESID 59 (K): N 123.829 117.515 6.314 RESID 59 (K): HA 4.368 4.695 -0.327 RESID 59 (K): CA 54.732 54.458 0.274 RESID 59 (K): CB 33.957 34.709 -0.752 RESID 60 (T): N 112.254 111.573 0.681 RESID 60 (T): HA 4.001 4.417 -0.416 RESID 60 (T): CA 61.257 62.417 -1.160 RESID 60 (T): CB 70.454 70.355 0.099 RESID 61 (G): N 109.109 111.619 -2.510 RESID 61 (G): CA 43.658 46.900 -3.242 RESID 62 (R): N 121.246 118.192 3.054 RESID 62 (R): HA 4.885 4.344 0.541 RESID 62 (R): CA 55.919 57.041 -1.122 RESID 62 (R): CB 30.711 28.741 1.970 RESID 63 (Q): N 127.355 120.560 6.795 RESID 63 (Q): HA 4.599 4.719 -0.120 RESID 63 (Q): CA 55.406 55.055 0.351 RESID 63 (Q): CB 31.825 30.605 1.220 RESID 64 (T): N 120.262 115.939 4.323 RESID 64 (T): HA 4.747 4.342 0.405 RESID 64 (T): CA 62.257 62.169 0.088 RESID 64 (T): CB 69.384 69.744 -0.360 RESID 65 (L): N 103.173 124.164 -20.991 RESID 65 (L): HA 4.624 5.201 -0.577 RESID 65 (L): CA 52.864 53.911 -1.047 RESID 65 (L): CB 41.356 45.900 -4.544 RESID 66 (T): N 113.554 120.915 -7.361 RESID 66 (T): HA 4.582 4.902 -0.320 RESID 66 (T): CA 61.901 61.963 -0.062 RESID 66 (T): CB 71.071 71.388 -0.317 RESID 67 (L): N 131.077 125.722 5.355 RESID 67 (L): HA 5.493 5.474 0.019 RESID 67 (L): CA 54.817 53.651 1.166 RESID 67 (L): CB 42.984 43.837 -0.853 RESID 68 (H): N 123.965 122.191 1.774 RESID 68 (H): HA 5.185 5.100 0.085 RESID 68 (H): CA 53.601 54.582 -0.981 RESID 68 (H): CB 30.628 30.624 0.004 RESID 69 (Y): N 122.897 124.717 -1.820 RESID 69 (Y): HA 4.516 4.588 -0.072 RESID 69 (Y): CA 58.797 58.169 0.628 RESID 69 (Y): CB 41.373 39.453 1.920 RESID 70 (Q): N 125.281 123.343 1.938 RESID 70 (Q): HA 3.530 4.103 -0.573 RESID 70 (Q): CA 56.551 58.333 -1.782 RESID 70 (Q): CB 26.259 28.470 -2.211 RESID 71 (G): N 103.587 106.672 -3.085 RESID 71 (G): CA 45.478 45.776 -0.298 RESID 72 (H): N 121.081 118.502 2.579 RESID 72 (H): HA 4.593 4.858 -0.265 RESID 72 (H): CA 55.428 55.770 -0.342 RESID 72 (H): CB 32.707 31.368 1.339 RESID 73 (E): N 118.675 120.700 -2.025 RESID 73 (E): HA 5.666 4.605 1.061 RESID 73 (E): CA 54.636 55.948 -1.312 RESID 73 (E): CB 33.790 34.035 -0.245 RESID 74 (V): N 118.850 123.295 -4.445 RESID 74 (V): HA 4.463 4.588 -0.125 RESID 74 (V): CA 61.108 59.721 1.387 RESID 74 (V): CB 34.148 35.798 -1.650 RESID 75 (S): N 122.027 118.196 3.831 RESID 75 (S): HA 5.780 5.419 0.361 RESID 75 (S): CA 57.732 56.256 1.476 RESID 75 (S): CB 66.037 65.763 0.274 RESID 76 (F): N 118.193 119.856 -1.663 RESID 76 (F): HA 4.863 5.100 -0.237 RESID 76 (F): CA 56.673 56.536 0.137 RESID 76 (F): CB 40.279 44.243 -3.964 RESID 77 (D): N 120.491 120.583 -0.092 RESID 77 (D): HA 5.806 5.608 0.198 RESID 77 (D): CA 53.073 52.861 0.212 RESID 77 (D): CB 42.741 43.391 -0.650 RESID 78 (V): N 110.657 120.313 -9.656 RESID 78 (V): HA 5.047 5.100 -0.053 RESID 78 (V): CA 59.053 59.543 -0.490 RESID 78 (V): CB 35.283 34.955 0.328 RESID 79 (L): N 122.939 129.240 -6.301 RESID 79 (L): HA 4.949 4.893 0.056 RESID 79 (L): CA 54.177 54.581 -0.404 RESID 79 (L): CB 45.105 45.747 -0.642 RESID 80 (V): N 126.472 126.670 -0.198 RESID 80 (V): HA 4.715 4.881 -0.166 RESID 80 (V): CA 61.147 60.212 0.935 RESID 80 (V): CB 32.895 33.947 -1.052 RESID 81 (S): N 126.279 121.720 4.559 RESID 81 (S): CA 56.939 56.231 0.708 RESID 81 (S): CB 63.402 63.504 -0.102 RESID 82 (P): HA 4.505 4.525 -0.020 RESID 82 (P): CA 62.559 62.686 -0.127 RESID 82 (P): CB 32.346 31.991 0.355 RESID 83 (K): N 120.496 121.839 -1.343 RESID 83 (K): HA 4.201 4.380 -0.179 RESID 83 (K): CA 56.594 56.892 -0.298 RESID 83 (K): CB 33.495 33.407 0.088 RESID 84 (A): N 126.301 124.346 1.955 RESID 84 (A): HA 4.242 4.829 -0.587 RESID 84 (A): CA 52.163 51.466 0.697 RESID 84 (A): CB 19.155 23.216 -4.061 RESID 85 (A): N 121.954 122.283 -0.329 RESID 85 (A): HA 4.234 4.994 -0.760 RESID 85 (A): CA 52.147 50.791 1.356 RESID 85 (A): CB 19.355 21.468 -2.113 RESID 86 (L): N 124.450 115.483 8.967 RESID 87 (N): HA 4.871 5.249 -0.378 RESID 87 (N): CA 53.032 52.413 0.619 RESID 87 (N): CB 41.153 42.701 -1.548 RESID 88 (D): N 123.652 122.489 1.163 RESID 88 (D): HA 4.509 4.913 -0.404 RESID 88 (D): CA 54.734 53.103 1.631 RESID 88 (D): CB 41.045 43.123 -2.078 N HA C CA CB H RESID 2 (P): 9999.999 -0.119 9999.999 0.120 -0.365 9999.999 RESID 3 (K): 9999.999 -0.656 9999.999 1.267 0.076 9999.999 RESID 4 (T): 9999.999 -0.497 9999.999 -0.189 0.781 9999.999 RESID 5 (I): 9999.999 -1.365 9999.999 3.537 -0.884 9999.999 RESID 6 (L): 9999.999 -0.370 9999.999 1.013 -0.355 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.115 9999.999 9999.999 RESID 8 (I): 9999.999 0.290 9999.999 0.284 -0.525 9999.999 RESID 9 (E): 9999.999 -0.279 9999.999 -0.310 0.235 9999.999 RESID 10 (V): 9999.999 -0.595 9999.999 2.171 -0.476 9999.999 RESID 11 (S): 9999.999 -0.230 9999.999 0.700 0.077 9999.999 RESID 12 (Q): 9999.999 -0.172 9999.999 -0.248 2.404 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.499 9999.999 RESID 14 (P): 9999.999 0.171 9999.999 -1.272 1.615 9999.999 RESID 15 (K): 9999.999 -0.456 9999.999 1.154 -1.441 9999.999 RESID 16 (K): 9999.999 1.045 9999.999 -0.894 5.027 9999.999 RESID 17 (D): 9999.999 -0.183 9999.999 0.366 -1.490 9999.999 RESID 18 (Y): 9999.999 -0.304 9999.999 1.344 0.652 9999.999 RESID 19 (L): 9999.999 0.754 9999.999 -1.794 1.912 9999.999 RESID 20 (V): 9999.999 -0.279 9999.999 0.686 0.786 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -1.454 9999.999 9999.999 RESID 22 (D): 9999.999 -0.334 9999.999 2.556 0.452 9999.999 RESID 23 (S): 9999.999 0.155 9999.999 -3.076 1.918 9999.999 RESID 24 (L): 9999.999 -0.200 9999.999 0.534 0.145 9999.999 RESID 25 (D): 9999.999 -0.258 9999.999 0.788 -2.406 9999.999 RESID 26 (L): 9999.999 -0.261 9999.999 -0.783 -3.898 9999.999 RESID 27 (S): 9999.999 -1.183 9999.999 9999.999 -1.746 9999.999 RESID 28 (E): 9999.999 0.010 9999.999 -2.722 0.635 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -2.512 9999.999 9999.999 RESID 30 (R): 9999.999 -0.013 9999.999 0.065 0.419 9999.999 RESID 31 (F): 9999.999 -0.419 9999.999 0.394 -0.837 9999.999 RESID 32 (A): 9999.999 -0.352 9999.999 0.309 -0.854 9999.999 RESID 33 (V): 9999.999 -0.790 9999.999 1.782 -1.756 9999.999 RESID 34 (A): 9999.999 -0.769 9999.999 0.794 -1.076 9999.999 RESID 35 (Y): 9999.999 0.501 9999.999 0.366 1.650 9999.999 RESID 36 (S): 9999.999 0.072 9999.999 -0.480 0.449 9999.999 RESID 37 (N): 9999.999 0.168 9999.999 0.104 -0.993 9999.999 RESID 38 (D): 9999.999 0.340 9999.999 0.490 -0.100 9999.999 RESID 39 (T): 9999.999 -0.369 9999.999 -0.680 0.010 9999.999 RESID 40 (M): 9999.999 0.436 9999.999 -0.687 0.126 9999.999 RESID 41 (E): 9999.999 -0.371 9999.999 -0.085 1.530 9999.999 RESID 42 (E): 9999.999 -0.195 9999.999 0.998 -0.916 9999.999 RESID 43 (H): 9999.999 -0.458 9999.999 -0.462 -0.695 9999.999 RESID 44 (S): 9999.999 0.060 9999.999 0.760 -1.785 9999.999 RESID 45 (F): 9999.999 0.350 9999.999 0.134 1.378 9999.999 RESID 46 (T): 9999.999 0.100 9999.999 -1.902 -2.543 9999.999 RESID 47 (D): 9999.999 -0.056 9999.999 0.440 -1.233 9999.999 RESID 48 (E): 9999.999 -0.458 9999.999 1.637 -0.218 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -2.038 9999.999 9999.999 RESID 50 (V): 9999.999 0.308 9999.999 3.054 -1.591 9999.999 RESID 51 (E): 9999.999 -0.111 9999.999 -0.503 2.141 9999.999 RESID 52 (I): 9999.999 0.364 9999.999 -1.822 -0.592 9999.999 RESID 53 (S): 9999.999 -0.182 9999.999 0.572 0.352 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.053 9999.999 9999.999 RESID 55 (Y): 9999.999 0.039 9999.999 -0.424 -0.220 9999.999 RESID 56 (D): 9999.999 -0.062 9999.999 -1.876 0.867 9999.999 RESID 57 (A): 9999.999 -0.389 9999.999 -1.496 0.444 9999.999 RESID 58 (Q): 9999.999 -0.163 9999.999 -3.087 -0.880 9999.999 RESID 59 (K): 9999.999 -0.327 9999.999 0.274 -0.752 9999.999 RESID 60 (T): 9999.999 -0.416 9999.999 -1.160 0.099 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -3.242 9999.999 9999.999 RESID 62 (R): 9999.999 0.541 9999.999 -1.122 1.970 9999.999 RESID 63 (Q): 9999.999 -0.120 9999.999 0.351 1.220 9999.999 RESID 64 (T): 9999.999 0.405 9999.999 0.088 -0.360 9999.999 RESID 65 (L): 9999.999 -0.577 9999.999 -1.047 -4.544 9999.999 RESID 66 (T): 9999.999 -0.320 9999.999 -0.062 -0.317 9999.999 RESID 67 (L): 9999.999 0.019 9999.999 1.166 -0.853 9999.999 RESID 68 (H): 9999.999 0.085 9999.999 -0.981 0.004 9999.999 RESID 69 (Y): 9999.999 -0.072 9999.999 0.628 1.920 9999.999 RESID 70 (Q): 9999.999 -0.573 9999.999 -1.782 -2.211 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 -0.298 9999.999 9999.999 RESID 72 (H): 9999.999 -0.265 9999.999 -0.342 1.339 9999.999 RESID 73 (E): 9999.999 1.061 9999.999 -1.312 -0.245 9999.999 RESID 74 (V): 9999.999 -0.125 9999.999 1.387 -1.650 9999.999 RESID 75 (S): 9999.999 0.361 9999.999 1.476 0.274 9999.999 RESID 76 (F): 9999.999 -0.237 9999.999 0.137 -3.964 9999.999 RESID 77 (D): 9999.999 0.198 9999.999 0.212 -0.650 9999.999 RESID 78 (V): 9999.999 -0.053 9999.999 -0.490 0.328 9999.999 RESID 79 (L): 9999.999 0.056 9999.999 -0.404 -0.642 9999.999 RESID 80 (V): 9999.999 -0.166 9999.999 0.935 -1.052 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 0.708 -0.102 9999.999 RESID 82 (P): 9999.999 -0.020 9999.999 -0.127 0.355 9999.999 RESID 83 (K): 9999.999 -0.179 9999.999 -0.298 0.088 9999.999 RESID 84 (A): 9999.999 -0.587 9999.999 0.697 -4.061 9999.999 RESID 85 (A): 9999.999 -0.760 9999.999 1.356 -2.113 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.378 9999.999 0.619 -1.548 9999.999 RESID 88 (D): 9999.999 -0.404 9999.999 1.631 -2.078 9999.999 RMS(OBS, PRED) for N (n=83): 4.84176 ppm Std.dev. of prediction error for HA: 0.46418 ppm Average of prediction error for HA: 0.16666 (> 3*0.46418/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.493505 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.31624 ppm RMS(OBS, PRED) for CB (n=79): 1.5922 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 17: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.559 -0.133 RESID 2 (P): CA 63.053 62.958 0.095 RESID 2 (P): CB 32.185 32.710 -0.525 RESID 3 (K): N 122.412 121.569 0.843 RESID 3 (K): HA 4.208 4.968 -0.760 RESID 3 (K): CA 56.095 54.770 1.325 RESID 3 (K): CB 33.225 33.290 -0.065 RESID 4 (T): N 117.267 117.290 -0.023 RESID 4 (T): HA 4.712 5.215 -0.503 RESID 4 (T): CA 60.400 60.764 -0.364 RESID 4 (T): CB 71.286 70.415 0.871 RESID 5 (I): N 124.469 121.385 3.084 RESID 5 (I): HA 3.759 4.548 -0.789 RESID 5 (I): CA 62.707 59.994 2.713 RESID 5 (I): CB 39.064 39.636 -0.572 RESID 6 (L): N 127.416 121.299 6.117 RESID 6 (L): HA 4.356 4.589 -0.233 RESID 6 (L): CA 55.221 55.959 -0.738 RESID 6 (L): CB 42.775 44.971 -2.196 RESID 7 (G): N 105.743 106.478 -0.735 RESID 7 (G): CA 44.877 44.206 0.671 RESID 8 (I): N 113.109 121.373 -8.264 RESID 8 (I): HA 5.444 5.072 0.372 RESID 8 (I): CA 59.305 59.820 -0.515 RESID 8 (I): CB 42.148 42.178 -0.030 RESID 9 (E): N 119.502 122.874 -3.372 RESID 9 (E): HA 4.767 5.072 -0.305 RESID 9 (E): CA 54.474 54.823 -0.349 RESID 9 (E): CB 33.785 33.730 0.055 RESID 10 (V): N 125.392 125.905 -0.513 RESID 10 (V): HA 3.969 3.341 0.628 RESID 10 (V): CA 65.188 62.682 2.506 RESID 10 (V): CB 31.372 31.810 -0.438 RESID 11 (S): N 125.798 123.717 2.081 RESID 11 (S): HA 4.592 4.620 -0.028 RESID 11 (S): CA 58.350 57.585 0.765 RESID 11 (S): CB 64.580 64.322 0.258 RESID 12 (Q): N 123.552 118.802 4.750 RESID 12 (Q): HA 4.359 4.687 -0.328 RESID 12 (Q): CA 55.787 54.928 0.859 RESID 12 (Q): CB 31.617 30.223 1.394 RESID 13 (E): N 126.494 122.986 3.508 RESID 13 (E): CB 28.890 30.484 -1.594 RESID 14 (P): HA 4.109 4.745 -0.636 RESID 14 (P): CA 60.956 62.746 -1.790 RESID 14 (P): CB 32.958 32.136 0.822 RESID 15 (K): N 120.326 121.899 -1.573 RESID 15 (K): HA 3.874 4.362 -0.488 RESID 15 (K): CA 58.765 57.640 1.125 RESID 15 (K): CB 32.411 33.843 -1.432 RESID 16 (K): N 124.935 119.951 4.984 RESID 16 (K): HA 4.849 3.709 1.140 RESID 16 (K): CA 56.392 57.271 -0.879 RESID 16 (K): CB 34.892 29.955 4.937 RESID 17 (D): N 119.940 118.742 1.198 RESID 17 (D): HA 5.212 5.356 -0.144 RESID 17 (D): CA 53.570 52.772 0.798 RESID 17 (D): CB 42.435 44.423 -1.988 RESID 18 (Y): N 121.043 120.706 0.337 RESID 18 (Y): HA 4.618 5.282 -0.664 RESID 18 (Y): CA 58.053 55.454 2.599 RESID 18 (Y): CB 43.339 41.552 1.787 RESID 19 (L): N 124.290 122.354 1.936 RESID 19 (L): HA 5.247 4.546 0.701 RESID 19 (L): CA 52.699 54.276 -1.577 RESID 19 (L): CB 44.091 43.872 0.219 RESID 20 (V): N 119.067 125.051 -5.984 RESID 20 (V): HA 3.641 3.939 -0.298 RESID 20 (V): CA 63.874 63.245 0.629 RESID 20 (V): CB 32.187 31.417 0.770 RESID 21 (G): N 115.330 116.923 -1.593 RESID 21 (G): CA 44.467 45.161 -0.694 RESID 22 (D): N 124.099 119.677 4.422 RESID 22 (D): HA 4.609 4.988 -0.379 RESID 22 (D): CA 55.337 54.315 1.022 RESID 22 (D): CB 41.916 42.048 -0.132 RESID 23 (S): N 116.410 109.278 7.132 RESID 23 (S): HA 4.592 4.718 -0.126 RESID 23 (S): CA 57.629 57.573 0.056 RESID 23 (S): CB 63.960 63.351 0.609 RESID 24 (L): N 121.276 119.865 1.411 RESID 24 (L): HA 4.255 2.940 1.315 RESID 24 (L): CA 55.291 56.266 -0.975 RESID 24 (L): CB 42.211 40.429 1.782 RESID 25 (D): N 119.231 120.152 -0.921 RESID 25 (D): HA 4.577 4.776 -0.199 RESID 25 (D): CA 53.549 53.448 0.101 RESID 25 (D): CB 38.818 40.711 -1.893 RESID 26 (L): N 121.168 124.868 -3.700 RESID 26 (L): HA 4.350 4.492 -0.142 RESID 26 (L): CA 53.656 53.837 -0.181 RESID 26 (L): CB 41.115 42.688 -1.573 RESID 27 (S): N 116.003 118.210 -2.207 RESID 27 (S): HA 3.929 4.883 -0.954 RESID 27 (S): CB 62.930 64.447 -1.517 RESID 28 (E): N 120.215 119.311 0.904 RESID 28 (E): HA 4.278 4.290 -0.012 RESID 28 (E): CA 55.780 56.684 -0.904 RESID 28 (E): CB 30.549 30.044 0.505 RESID 29 (G): N 105.496 107.639 -2.143 RESID 29 (G): CA 44.378 45.692 -1.314 RESID 30 (R): N 126.357 120.902 5.455 RESID 30 (R): HA 5.314 5.217 0.097 RESID 30 (R): CA 54.363 54.043 0.320 RESID 30 (R): CB 34.338 34.091 0.247 RESID 31 (F): N 119.500 118.773 0.727 RESID 31 (F): HA 5.475 4.895 0.580 RESID 31 (F): CA 55.395 56.883 -1.488 RESID 31 (F): CB 41.670 42.377 -0.707 RESID 32 (A): N 123.554 126.163 -2.609 RESID 32 (A): HA 5.001 5.592 -0.591 RESID 32 (A): CA 50.076 50.090 -0.014 RESID 32 (A): CB 21.889 22.836 -0.947 RESID 33 (V): N 123.669 118.740 4.929 RESID 33 (V): HA 4.282 5.103 -0.821 RESID 33 (V): CA 61.007 59.424 1.583 RESID 33 (V): CB 33.214 35.439 -2.225 RESID 34 (A): N 129.295 130.044 -0.749 RESID 34 (A): HA 4.900 5.778 -0.878 RESID 34 (A): CA 50.789 49.960 0.829 RESID 34 (A): CB 20.298 21.508 -1.210 RESID 35 (Y): N 120.004 125.008 -5.004 RESID 35 (Y): HA 5.424 4.918 0.506 RESID 35 (Y): CA 57.622 57.538 0.084 RESID 35 (Y): CB 42.266 40.343 1.923 RESID 36 (S): N 115.138 120.249 -5.111 RESID 36 (S): HA 4.191 4.046 0.145 RESID 36 (S): CA 60.453 60.648 -0.195 RESID 36 (S): CB 62.995 62.442 0.553 RESID 37 (N): N 121.102 117.187 3.915 RESID 37 (N): HA 4.873 4.706 0.167 RESID 37 (N): CA 51.967 51.860 0.107 RESID 37 (N): CB 37.153 38.133 -0.980 RESID 38 (D): N 113.921 115.845 -1.924 RESID 38 (D): HA 4.494 4.170 0.324 RESID 38 (D): CA 55.746 55.277 0.469 RESID 38 (D): CB 38.813 38.892 -0.079 RESID 39 (T): N 105.317 112.376 -7.059 RESID 39 (T): HA 4.707 5.136 -0.429 RESID 39 (T): CA 60.356 61.044 -0.688 RESID 39 (T): CB 73.277 73.372 -0.095 RESID 40 (M): N 119.201 123.120 -3.919 RESID 40 (M): HA 5.750 5.413 0.337 RESID 40 (M): CA 53.909 54.336 -0.427 RESID 40 (M): CB 35.892 37.164 -1.272 RESID 41 (E): N 121.387 121.467 -0.080 RESID 41 (E): HA 4.639 5.090 -0.451 RESID 41 (E): CA 54.744 54.814 -0.070 RESID 41 (E): CB 34.662 33.508 1.154 RESID 42 (E): N 125.928 122.009 3.919 RESID 42 (E): HA 4.823 5.286 -0.463 RESID 42 (E): CA 55.646 54.749 0.897 RESID 42 (E): CB 31.892 33.331 -1.439 RESID 43 (H): N 121.991 119.663 2.328 RESID 43 (H): HA 4.402 4.910 -0.508 RESID 43 (H): CA 54.297 54.773 -0.476 RESID 43 (H): CB 33.370 34.128 -0.758 RESID 44 (S): N 115.014 118.091 -3.077 RESID 44 (S): HA 5.092 4.872 0.220 RESID 44 (S): CA 57.312 57.269 0.043 RESID 44 (S): CB 63.984 65.567 -1.583 RESID 45 (F): N 124.570 125.585 -1.015 RESID 45 (F): HA 4.426 4.078 0.348 RESID 45 (F): CA 58.951 58.751 0.200 RESID 45 (F): CB 38.791 37.475 1.316 RESID 46 (T): N 103.526 117.064 -13.538 RESID 46 (T): HA 4.385 4.304 0.081 RESID 46 (T): CA 60.783 62.579 -1.796 RESID 46 (T): CB 68.682 71.387 -2.705 RESID 47 (D): N 123.380 121.121 2.259 RESID 47 (D): HA 4.562 4.515 0.047 RESID 47 (D): CA 54.888 53.749 1.139 RESID 47 (D): CB 41.133 41.076 0.057 RESID 48 (E): N 121.226 116.762 4.464 RESID 48 (E): HA 4.133 3.952 0.181 RESID 48 (E): CA 57.931 57.739 0.192 RESID 48 (E): CB 29.656 26.880 2.776 RESID 49 (G): N 112.660 106.422 6.238 RESID 49 (G): CA 44.945 45.732 -0.787 RESID 50 (V): N 121.672 120.323 1.349 RESID 50 (V): HA 4.582 4.636 -0.054 RESID 50 (V): CA 62.821 61.719 1.102 RESID 50 (V): CB 32.034 33.264 -1.230 RESID 51 (E): N 127.946 127.190 0.756 RESID 51 (E): HA 4.819 4.997 -0.178 RESID 51 (E): CA 54.887 55.149 -0.262 RESID 51 (E): CB 33.371 31.893 1.478 RESID 52 (I): N 126.322 126.486 -0.164 RESID 52 (I): HA 5.297 4.984 0.313 RESID 52 (I): CA 58.578 60.167 -1.589 RESID 52 (I): CB 38.247 40.085 -1.838 RESID 53 (S): N 123.595 121.073 2.522 RESID 53 (S): HA 4.991 5.236 -0.245 RESID 53 (S): CA 56.927 56.975 -0.048 RESID 53 (S): CB 66.893 66.654 0.239 RESID 54 (G): N 105.464 114.880 -9.416 RESID 54 (G): CA 45.100 45.340 -0.240 RESID 55 (Y): N 120.601 120.202 0.399 RESID 55 (Y): HA 4.634 4.555 0.079 RESID 55 (Y): CA 57.249 58.146 -0.897 RESID 55 (Y): CB 39.300 39.748 -0.448 RESID 56 (D): N 130.756 122.715 8.041 RESID 56 (D): HA 4.335 4.670 -0.335 RESID 56 (D): CA 51.930 52.422 -0.492 RESID 56 (D): CB 42.104 40.401 1.703 RESID 57 (A): N 127.595 128.000 -0.405 RESID 57 (A): HA 3.607 4.088 -0.481 RESID 57 (A): CA 53.247 55.033 -1.786 RESID 57 (A): CB 18.894 18.468 0.426 RESID 58 (Q): N 110.353 116.220 -5.867 RESID 58 (Q): HA 4.218 4.518 -0.300 RESID 58 (Q): CA 54.232 55.746 -1.514 RESID 58 (Q): CB 28.541 29.208 -0.667 RESID 59 (K): N 123.829 119.102 4.727 RESID 59 (K): HA 4.368 4.690 -0.322 RESID 59 (K): CA 54.732 56.074 -1.342 RESID 59 (K): CB 33.957 34.684 -0.727 RESID 60 (T): N 112.254 114.969 -2.715 RESID 60 (T): HA 4.001 4.985 -0.984 RESID 60 (T): CA 61.257 59.908 1.349 RESID 60 (T): CB 70.454 71.090 -0.636 RESID 61 (G): N 109.109 109.265 -0.156 RESID 61 (G): CA 43.658 45.440 -1.782 RESID 62 (R): N 121.246 121.398 -0.152 RESID 62 (R): HA 4.885 4.803 0.082 RESID 62 (R): CA 55.919 55.515 0.404 RESID 62 (R): CB 30.711 30.275 0.436 RESID 63 (Q): N 127.355 124.970 2.385 RESID 63 (Q): HA 4.599 5.019 -0.420 RESID 63 (Q): CA 55.406 54.081 1.325 RESID 63 (Q): CB 31.825 32.325 -0.500 RESID 64 (T): N 120.262 120.727 -0.465 RESID 64 (T): HA 4.747 4.730 0.017 RESID 64 (T): CA 62.257 62.556 -0.299 RESID 64 (T): CB 69.384 69.914 -0.530 RESID 65 (L): N 103.173 123.782 -20.609 RESID 65 (L): HA 4.624 5.002 -0.378 RESID 65 (L): CA 52.864 53.986 -1.122 RESID 65 (L): CB 41.356 46.445 -5.089 RESID 66 (T): N 113.554 120.877 -7.323 RESID 66 (T): HA 4.582 5.048 -0.466 RESID 66 (T): CA 61.901 61.958 -0.057 RESID 66 (T): CB 71.071 71.434 -0.363 RESID 67 (L): N 131.077 125.209 5.868 RESID 67 (L): HA 5.493 5.404 0.089 RESID 67 (L): CA 54.817 53.616 1.201 RESID 67 (L): CB 42.984 43.214 -0.230 RESID 68 (H): N 123.965 120.220 3.745 RESID 68 (H): HA 5.185 5.194 -0.009 RESID 68 (H): CA 53.601 53.971 -0.370 RESID 68 (H): CB 30.628 31.455 -0.827 RESID 69 (Y): N 122.897 125.946 -3.049 RESID 69 (Y): HA 4.516 5.139 -0.623 RESID 69 (Y): CA 58.797 56.389 2.408 RESID 69 (Y): CB 41.373 41.538 -0.165 RESID 70 (Q): N 125.281 125.009 0.272 RESID 70 (Q): HA 3.530 3.735 -0.205 RESID 70 (Q): CA 56.551 57.995 -1.444 RESID 70 (Q): CB 26.259 28.123 -1.864 RESID 71 (G): N 103.587 112.807 -9.220 RESID 71 (G): CA 45.478 45.494 -0.016 RESID 72 (H): N 121.081 118.323 2.758 RESID 72 (H): HA 4.593 4.845 -0.252 RESID 72 (H): CA 55.428 55.565 -0.137 RESID 72 (H): CB 32.707 31.631 1.076 RESID 73 (E): N 118.675 118.394 0.281 RESID 73 (E): HA 5.666 5.147 0.519 RESID 73 (E): CA 54.636 54.663 -0.027 RESID 73 (E): CB 33.790 33.666 0.124 RESID 74 (V): N 118.850 121.076 -2.226 RESID 74 (V): HA 4.463 4.771 -0.308 RESID 74 (V): CA 61.108 59.821 1.287 RESID 74 (V): CB 34.148 35.769 -1.621 RESID 75 (S): N 122.027 120.329 1.698 RESID 75 (S): HA 5.780 5.186 0.594 RESID 75 (S): CA 57.732 55.817 1.915 RESID 75 (S): CB 66.037 64.971 1.066 RESID 76 (F): N 118.193 120.707 -2.514 RESID 76 (F): HA 4.863 5.209 -0.346 RESID 76 (F): CA 56.673 56.077 0.596 RESID 76 (F): CB 40.279 40.980 -0.701 RESID 77 (D): N 120.491 119.101 1.390 RESID 77 (D): HA 5.806 5.668 0.138 RESID 77 (D): CA 53.073 52.558 0.515 RESID 77 (D): CB 42.741 43.757 -1.016 RESID 78 (V): N 110.657 120.610 -9.953 RESID 78 (V): HA 5.047 5.096 -0.049 RESID 78 (V): CA 59.053 59.539 -0.486 RESID 78 (V): CB 35.283 34.924 0.359 RESID 79 (L): N 122.939 128.041 -5.102 RESID 79 (L): HA 4.949 5.052 -0.103 RESID 79 (L): CA 54.177 53.726 0.451 RESID 79 (L): CB 45.105 45.625 -0.520 RESID 80 (V): N 126.472 126.740 -0.268 RESID 80 (V): HA 4.715 4.472 0.243 RESID 80 (V): CA 61.147 59.897 1.250 RESID 80 (V): CB 32.895 33.484 -0.589 RESID 81 (S): N 126.279 124.584 1.695 RESID 81 (S): CA 56.939 56.424 0.515 RESID 81 (S): CB 63.402 63.178 0.224 RESID 82 (P): HA 4.505 4.538 -0.033 RESID 82 (P): CA 62.559 62.301 0.258 RESID 82 (P): CB 32.346 32.368 -0.022 RESID 83 (K): N 120.496 122.026 -1.530 RESID 83 (K): HA 4.201 4.430 -0.229 RESID 83 (K): CA 56.594 56.943 -0.349 RESID 83 (K): CB 33.495 32.944 0.551 RESID 84 (A): N 126.301 124.560 1.741 RESID 84 (A): HA 4.242 4.818 -0.576 RESID 84 (A): CA 52.163 51.588 0.575 RESID 84 (A): CB 19.155 22.911 -3.756 RESID 85 (A): N 121.954 119.699 2.255 RESID 85 (A): HA 4.234 4.939 -0.705 RESID 85 (A): CA 52.147 51.738 0.409 RESID 85 (A): CB 19.355 22.683 -3.328 RESID 86 (L): N 124.450 120.908 3.542 RESID 87 (N): HA 4.871 5.190 -0.319 RESID 87 (N): CA 53.032 52.117 0.915 RESID 87 (N): CB 41.153 40.984 0.169 RESID 88 (D): N 123.652 123.736 -0.084 RESID 88 (D): HA 4.509 4.937 -0.428 RESID 88 (D): CA 54.734 53.478 1.256 RESID 88 (D): CB 41.045 42.414 -1.369 N HA C CA CB H RESID 2 (P): 9999.999 -0.133 9999.999 0.095 -0.525 9999.999 RESID 3 (K): 9999.999 -0.760 9999.999 1.325 -0.065 9999.999 RESID 4 (T): 9999.999 -0.503 9999.999 -0.364 0.871 9999.999 RESID 5 (I): 9999.999 -0.789 9999.999 2.713 -0.572 9999.999 RESID 6 (L): 9999.999 -0.233 9999.999 -0.738 -2.196 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.671 9999.999 9999.999 RESID 8 (I): 9999.999 0.372 9999.999 -0.515 -0.030 9999.999 RESID 9 (E): 9999.999 -0.305 9999.999 -0.349 0.055 9999.999 RESID 10 (V): 9999.999 0.628 9999.999 2.506 -0.438 9999.999 RESID 11 (S): 9999.999 -0.028 9999.999 0.765 0.258 9999.999 RESID 12 (Q): 9999.999 -0.328 9999.999 0.859 1.394 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.594 9999.999 RESID 14 (P): 9999.999 -0.636 9999.999 -1.790 0.822 9999.999 RESID 15 (K): 9999.999 -0.488 9999.999 1.125 -1.432 9999.999 RESID 16 (K): 9999.999 1.140 9999.999 -0.879 4.937 9999.999 RESID 17 (D): 9999.999 -0.144 9999.999 0.798 -1.988 9999.999 RESID 18 (Y): 9999.999 -0.664 9999.999 2.599 1.787 9999.999 RESID 19 (L): 9999.999 0.701 9999.999 -1.577 0.219 9999.999 RESID 20 (V): 9999.999 -0.298 9999.999 0.629 0.770 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.694 9999.999 9999.999 RESID 22 (D): 9999.999 -0.379 9999.999 1.022 -0.132 9999.999 RESID 23 (S): 9999.999 -0.126 9999.999 0.056 0.609 9999.999 RESID 24 (L): 9999.999 1.315 9999.999 -0.975 1.782 9999.999 RESID 25 (D): 9999.999 -0.199 9999.999 0.101 -1.893 9999.999 RESID 26 (L): 9999.999 -0.142 9999.999 -0.181 -1.573 9999.999 RESID 27 (S): 9999.999 -0.954 9999.999 9999.999 -1.517 9999.999 RESID 28 (E): 9999.999 -0.012 9999.999 -0.904 0.505 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.314 9999.999 9999.999 RESID 30 (R): 9999.999 0.097 9999.999 0.320 0.247 9999.999 RESID 31 (F): 9999.999 0.580 9999.999 -1.488 -0.707 9999.999 RESID 32 (A): 9999.999 -0.591 9999.999 -0.014 -0.947 9999.999 RESID 33 (V): 9999.999 -0.821 9999.999 1.583 -2.225 9999.999 RESID 34 (A): 9999.999 -0.878 9999.999 0.829 -1.210 9999.999 RESID 35 (Y): 9999.999 0.506 9999.999 0.084 1.923 9999.999 RESID 36 (S): 9999.999 0.145 9999.999 -0.195 0.553 9999.999 RESID 37 (N): 9999.999 0.167 9999.999 0.107 -0.980 9999.999 RESID 38 (D): 9999.999 0.324 9999.999 0.469 -0.079 9999.999 RESID 39 (T): 9999.999 -0.429 9999.999 -0.688 -0.095 9999.999 RESID 40 (M): 9999.999 0.337 9999.999 -0.427 -1.272 9999.999 RESID 41 (E): 9999.999 -0.451 9999.999 -0.070 1.154 9999.999 RESID 42 (E): 9999.999 -0.463 9999.999 0.897 -1.439 9999.999 RESID 43 (H): 9999.999 -0.508 9999.999 -0.476 -0.758 9999.999 RESID 44 (S): 9999.999 0.220 9999.999 0.043 -1.583 9999.999 RESID 45 (F): 9999.999 0.348 9999.999 0.200 1.316 9999.999 RESID 46 (T): 9999.999 0.081 9999.999 -1.796 -2.705 9999.999 RESID 47 (D): 9999.999 0.047 9999.999 1.139 0.057 9999.999 RESID 48 (E): 9999.999 0.181 9999.999 0.192 2.776 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -0.787 9999.999 9999.999 RESID 50 (V): 9999.999 -0.054 9999.999 1.102 -1.230 9999.999 RESID 51 (E): 9999.999 -0.178 9999.999 -0.262 1.478 9999.999 RESID 52 (I): 9999.999 0.313 9999.999 -1.589 -1.838 9999.999 RESID 53 (S): 9999.999 -0.245 9999.999 -0.048 0.239 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.240 9999.999 9999.999 RESID 55 (Y): 9999.999 0.079 9999.999 -0.897 -0.448 9999.999 RESID 56 (D): 9999.999 -0.335 9999.999 -0.492 1.703 9999.999 RESID 57 (A): 9999.999 -0.481 9999.999 -1.786 0.426 9999.999 RESID 58 (Q): 9999.999 -0.300 9999.999 -1.514 -0.667 9999.999 RESID 59 (K): 9999.999 -0.322 9999.999 -1.342 -0.727 9999.999 RESID 60 (T): 9999.999 -0.984 9999.999 1.349 -0.636 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.782 9999.999 9999.999 RESID 62 (R): 9999.999 0.082 9999.999 0.404 0.436 9999.999 RESID 63 (Q): 9999.999 -0.420 9999.999 1.325 -0.500 9999.999 RESID 64 (T): 9999.999 0.017 9999.999 -0.299 -0.530 9999.999 RESID 65 (L): 9999.999 -0.378 9999.999 -1.122 -5.089 9999.999 RESID 66 (T): 9999.999 -0.466 9999.999 -0.057 -0.363 9999.999 RESID 67 (L): 9999.999 0.089 9999.999 1.201 -0.230 9999.999 RESID 68 (H): 9999.999 -0.009 9999.999 -0.370 -0.827 9999.999 RESID 69 (Y): 9999.999 -0.623 9999.999 2.408 -0.165 9999.999 RESID 70 (Q): 9999.999 -0.205 9999.999 -1.444 -1.864 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 -0.016 9999.999 9999.999 RESID 72 (H): 9999.999 -0.252 9999.999 -0.137 1.076 9999.999 RESID 73 (E): 9999.999 0.519 9999.999 -0.027 0.124 9999.999 RESID 74 (V): 9999.999 -0.308 9999.999 1.287 -1.621 9999.999 RESID 75 (S): 9999.999 0.594 9999.999 1.915 1.066 9999.999 RESID 76 (F): 9999.999 -0.346 9999.999 0.596 -0.701 9999.999 RESID 77 (D): 9999.999 0.138 9999.999 0.515 -1.016 9999.999 RESID 78 (V): 9999.999 -0.049 9999.999 -0.486 0.359 9999.999 RESID 79 (L): 9999.999 -0.103 9999.999 0.451 -0.520 9999.999 RESID 80 (V): 9999.999 0.243 9999.999 1.250 -0.589 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 0.515 0.224 9999.999 RESID 82 (P): 9999.999 -0.033 9999.999 0.258 -0.022 9999.999 RESID 83 (K): 9999.999 -0.229 9999.999 -0.349 0.551 9999.999 RESID 84 (A): 9999.999 -0.576 9999.999 0.575 -3.756 9999.999 RESID 85 (A): 9999.999 -0.705 9999.999 0.409 -3.328 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.319 9999.999 0.915 0.169 9999.999 RESID 88 (D): 9999.999 -0.428 9999.999 1.256 -1.369 9999.999 RMS(OBS, PRED) for N (n=83): 4.73679 ppm Std.dev. of prediction error for HA: 0.482217 ppm Average of prediction error for HA: 0.163773 (> 3*0.482217/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.509562 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.05728 ppm RMS(OBS, PRED) for CB (n=79): 1.48993 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 18: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.484 -0.058 RESID 2 (P): CA 63.053 62.648 0.405 RESID 2 (P): CB 32.185 32.067 0.118 RESID 3 (K): N 122.412 119.025 3.387 RESID 3 (K): HA 4.208 3.655 0.553 RESID 3 (K): CA 56.095 55.491 0.604 RESID 3 (K): CB 33.225 31.819 1.406 RESID 4 (T): N 117.267 119.349 -2.082 RESID 4 (T): HA 4.712 5.225 -0.513 RESID 4 (T): CA 60.400 60.323 0.077 RESID 4 (T): CB 71.286 71.608 -0.322 RESID 5 (I): N 124.469 129.042 -4.573 RESID 5 (I): HA 3.759 4.562 -0.803 RESID 5 (I): CA 62.707 60.140 2.567 RESID 5 (I): CB 39.064 38.734 0.330 RESID 6 (L): N 127.416 119.640 7.776 RESID 6 (L): HA 4.356 3.975 0.381 RESID 6 (L): CA 55.221 56.515 -1.294 RESID 6 (L): CB 42.775 40.194 2.581 RESID 7 (G): N 105.743 107.325 -1.582 RESID 7 (G): CA 44.877 44.696 0.181 RESID 8 (I): N 113.109 125.345 -12.236 RESID 8 (I): HA 5.444 4.916 0.528 RESID 8 (I): CA 59.305 59.416 -0.111 RESID 8 (I): CB 42.148 42.122 0.026 RESID 9 (E): N 119.502 126.687 -7.185 RESID 9 (E): HA 4.767 5.213 -0.446 RESID 9 (E): CA 54.474 54.592 -0.118 RESID 9 (E): CB 33.785 33.078 0.707 RESID 10 (V): N 125.392 126.874 -1.482 RESID 10 (V): HA 3.969 4.066 -0.097 RESID 10 (V): CA 65.188 63.105 2.083 RESID 10 (V): CB 31.372 31.788 -0.416 RESID 11 (S): N 125.798 125.413 0.385 RESID 11 (S): HA 4.592 4.779 -0.187 RESID 11 (S): CA 58.350 57.188 1.162 RESID 11 (S): CB 64.580 64.286 0.294 RESID 12 (Q): N 123.552 119.356 4.196 RESID 12 (Q): HA 4.359 4.784 -0.425 RESID 12 (Q): CA 55.787 54.996 0.791 RESID 12 (Q): CB 31.617 30.359 1.258 RESID 13 (E): N 126.494 123.002 3.492 RESID 13 (E): CB 28.890 30.485 -1.595 RESID 14 (P): HA 4.109 4.721 -0.612 RESID 14 (P): CA 60.956 62.636 -1.680 RESID 14 (P): CB 32.958 32.600 0.358 RESID 15 (K): N 120.326 121.677 -1.351 RESID 15 (K): HA 3.874 4.328 -0.454 RESID 15 (K): CA 58.765 57.601 1.164 RESID 15 (K): CB 32.411 33.680 -1.269 RESID 16 (K): N 124.935 119.833 5.102 RESID 16 (K): HA 4.849 3.685 1.164 RESID 16 (K): CA 56.392 57.012 -0.620 RESID 16 (K): CB 34.892 30.329 4.563 RESID 17 (D): N 119.940 118.723 1.217 RESID 17 (D): HA 5.212 4.817 0.395 RESID 17 (D): CA 53.570 52.460 1.110 RESID 17 (D): CB 42.435 43.667 -1.232 RESID 18 (Y): N 121.043 125.496 -4.453 RESID 18 (Y): HA 4.618 5.103 -0.485 RESID 18 (Y): CA 58.053 56.251 1.802 RESID 18 (Y): CB 43.339 42.062 1.277 RESID 19 (L): N 124.290 124.035 0.255 RESID 19 (L): HA 5.247 4.848 0.399 RESID 19 (L): CA 52.699 53.917 -1.218 RESID 19 (L): CB 44.091 43.248 0.843 RESID 20 (V): N 119.067 123.046 -3.979 RESID 20 (V): HA 3.641 3.535 0.106 RESID 20 (V): CA 63.874 65.476 -1.602 RESID 20 (V): CB 32.187 31.557 0.630 RESID 21 (G): N 115.330 114.739 0.591 RESID 21 (G): CA 44.467 46.068 -1.601 RESID 22 (D): N 124.099 121.601 2.498 RESID 22 (D): HA 4.609 4.662 -0.053 RESID 22 (D): CA 55.337 53.899 1.438 RESID 22 (D): CB 41.916 41.588 0.328 RESID 23 (S): N 116.410 113.327 3.083 RESID 23 (S): HA 4.592 4.427 0.165 RESID 23 (S): CA 57.629 60.057 -2.428 RESID 23 (S): CB 63.960 61.818 2.142 RESID 24 (L): N 121.276 124.047 -2.771 RESID 24 (L): HA 4.255 3.031 1.224 RESID 24 (L): CA 55.291 54.821 0.470 RESID 24 (L): CB 42.211 42.261 -0.050 RESID 25 (D): N 119.231 121.397 -2.166 RESID 25 (D): HA 4.577 4.813 -0.236 RESID 25 (D): CA 53.549 53.535 0.014 RESID 25 (D): CB 38.818 41.718 -2.900 RESID 26 (L): N 121.168 123.596 -2.428 RESID 26 (L): HA 4.350 4.392 -0.042 RESID 26 (L): CA 53.656 55.794 -2.138 RESID 26 (L): CB 41.115 41.748 -0.633 RESID 27 (S): N 116.003 118.416 -2.413 RESID 27 (S): HA 3.929 4.851 -0.922 RESID 27 (S): CB 62.930 64.533 -1.603 RESID 28 (E): N 120.215 119.526 0.689 RESID 28 (E): HA 4.278 4.370 -0.092 RESID 28 (E): CA 55.780 56.473 -0.693 RESID 28 (E): CB 30.549 30.418 0.131 RESID 29 (G): N 105.496 107.773 -2.277 RESID 29 (G): CA 44.378 45.641 -1.263 RESID 30 (R): N 126.357 120.970 5.387 RESID 30 (R): HA 5.314 5.191 0.123 RESID 30 (R): CA 54.363 54.034 0.329 RESID 30 (R): CB 34.338 34.043 0.295 RESID 31 (F): N 119.500 116.913 2.587 RESID 31 (F): HA 5.475 5.718 -0.243 RESID 31 (F): CA 55.395 54.834 0.561 RESID 31 (F): CB 41.670 42.456 -0.786 RESID 32 (A): N 123.554 122.750 0.804 RESID 32 (A): HA 5.001 5.515 -0.514 RESID 32 (A): CA 50.076 50.115 -0.039 RESID 32 (A): CB 21.889 21.142 0.747 RESID 33 (V): N 123.669 123.016 0.653 RESID 33 (V): HA 4.282 5.021 -0.739 RESID 33 (V): CA 61.007 59.831 1.176 RESID 33 (V): CB 33.214 34.386 -1.172 RESID 34 (A): N 129.295 130.960 -1.665 RESID 34 (A): HA 4.900 5.614 -0.714 RESID 34 (A): CA 50.789 49.908 0.881 RESID 34 (A): CB 20.298 22.176 -1.878 RESID 35 (Y): N 120.004 124.138 -4.134 RESID 35 (Y): HA 5.424 5.076 0.348 RESID 35 (Y): CA 57.622 56.701 0.921 RESID 35 (Y): CB 42.266 41.569 0.697 RESID 36 (S): N 115.138 120.501 -5.363 RESID 36 (S): HA 4.191 4.112 0.079 RESID 36 (S): CA 60.453 60.924 -0.471 RESID 36 (S): CB 62.995 62.388 0.607 RESID 37 (N): N 121.102 117.610 3.492 RESID 37 (N): HA 4.873 4.651 0.222 RESID 37 (N): CA 51.967 52.908 -0.941 RESID 37 (N): CB 37.153 38.818 -1.665 RESID 38 (D): N 113.921 116.673 -2.752 RESID 38 (D): HA 4.494 4.214 0.280 RESID 38 (D): CA 55.746 55.483 0.263 RESID 38 (D): CB 38.813 38.921 -0.108 RESID 39 (T): N 105.317 107.395 -2.078 RESID 39 (T): HA 4.707 5.120 -0.413 RESID 39 (T): CA 60.356 60.211 0.145 RESID 39 (T): CB 73.277 72.390 0.887 RESID 40 (M): N 119.201 122.208 -3.007 RESID 40 (M): HA 5.750 5.763 -0.013 RESID 40 (M): CA 53.909 53.822 0.087 RESID 40 (M): CB 35.892 36.026 -0.134 RESID 41 (E): N 121.387 122.277 -0.890 RESID 41 (E): HA 4.639 5.129 -0.490 RESID 41 (E): CA 54.744 54.718 0.026 RESID 41 (E): CB 34.662 33.589 1.073 RESID 42 (E): N 125.928 123.714 2.214 RESID 42 (E): HA 4.823 5.115 -0.292 RESID 42 (E): CA 55.646 54.564 1.082 RESID 42 (E): CB 31.892 32.836 -0.944 RESID 43 (H): N 121.991 119.901 2.090 RESID 43 (H): HA 4.402 4.781 -0.379 RESID 43 (H): CA 54.297 54.672 -0.375 RESID 43 (H): CB 33.370 33.925 -0.555 RESID 44 (S): N 115.014 116.223 -1.209 RESID 44 (S): HA 5.092 5.062 0.030 RESID 44 (S): CA 57.312 56.529 0.783 RESID 44 (S): CB 63.984 65.698 -1.714 RESID 45 (F): N 124.570 121.541 3.029 RESID 45 (F): HA 4.426 4.288 0.138 RESID 45 (F): CA 58.951 58.568 0.383 RESID 45 (F): CB 38.791 38.308 0.483 RESID 46 (T): N 103.526 111.035 -7.509 RESID 46 (T): HA 4.385 4.213 0.172 RESID 46 (T): CA 60.783 63.134 -2.351 RESID 46 (T): CB 68.682 70.571 -1.889 RESID 47 (D): N 123.380 120.333 3.047 RESID 47 (D): HA 4.562 4.870 -0.308 RESID 47 (D): CA 54.888 53.490 1.398 RESID 47 (D): CB 41.133 42.943 -1.810 RESID 48 (E): N 121.226 124.685 -3.459 RESID 48 (E): HA 4.133 4.644 -0.511 RESID 48 (E): CA 57.931 56.035 1.896 RESID 48 (E): CB 29.656 29.849 -0.193 RESID 49 (G): N 112.660 108.871 3.789 RESID 49 (G): CA 44.945 45.952 -1.007 RESID 50 (V): N 121.672 120.729 0.943 RESID 50 (V): HA 4.582 4.515 0.067 RESID 50 (V): CA 62.821 60.900 1.921 RESID 50 (V): CB 32.034 33.168 -1.134 RESID 51 (E): N 127.946 127.412 0.534 RESID 51 (E): HA 4.819 5.111 -0.292 RESID 51 (E): CA 54.887 55.005 -0.118 RESID 51 (E): CB 33.371 32.002 1.369 RESID 52 (I): N 126.322 126.220 0.102 RESID 52 (I): HA 5.297 5.234 0.063 RESID 52 (I): CA 58.578 60.305 -1.727 RESID 52 (I): CB 38.247 40.312 -2.065 RESID 53 (S): N 123.595 121.033 2.562 RESID 53 (S): HA 4.991 5.244 -0.253 RESID 53 (S): CA 56.927 56.732 0.195 RESID 53 (S): CB 66.893 66.791 0.102 RESID 54 (G): N 105.464 114.216 -8.752 RESID 54 (G): CA 45.100 45.195 -0.095 RESID 55 (Y): N 120.601 119.868 0.733 RESID 55 (Y): HA 4.634 4.572 0.062 RESID 55 (Y): CA 57.249 58.051 -0.802 RESID 55 (Y): CB 39.300 39.930 -0.630 RESID 56 (D): N 130.756 123.050 7.706 RESID 56 (D): HA 4.335 4.837 -0.502 RESID 56 (D): CA 51.930 52.487 -0.557 RESID 56 (D): CB 42.104 40.782 1.322 RESID 57 (A): N 127.595 127.968 -0.373 RESID 57 (A): HA 3.607 4.135 -0.528 RESID 57 (A): CA 53.247 55.208 -1.961 RESID 57 (A): CB 18.894 18.664 0.230 RESID 58 (Q): N 110.353 115.475 -5.122 RESID 58 (Q): HA 4.218 4.256 -0.038 RESID 58 (Q): CA 54.232 57.640 -3.408 RESID 58 (Q): CB 28.541 29.271 -0.730 RESID 59 (K): N 123.829 119.189 4.640 RESID 59 (K): HA 4.368 4.729 -0.361 RESID 59 (K): CA 54.732 55.247 -0.515 RESID 59 (K): CB 33.957 34.567 -0.610 RESID 60 (T): N 112.254 115.825 -3.571 RESID 60 (T): HA 4.001 4.940 -0.939 RESID 60 (T): CA 61.257 60.177 1.080 RESID 60 (T): CB 70.454 70.941 -0.487 RESID 61 (G): N 109.109 110.140 -1.031 RESID 61 (G): CA 43.658 45.403 -1.745 RESID 62 (R): N 121.246 120.980 0.266 RESID 62 (R): HA 4.885 4.538 0.347 RESID 62 (R): CA 55.919 55.412 0.507 RESID 62 (R): CB 30.711 30.508 0.203 RESID 63 (Q): N 127.355 120.500 6.855 RESID 63 (Q): HA 4.599 4.987 -0.388 RESID 63 (Q): CA 55.406 54.267 1.139 RESID 63 (Q): CB 31.825 32.049 -0.224 RESID 64 (T): N 120.262 117.096 3.166 RESID 64 (T): HA 4.747 4.690 0.057 RESID 64 (T): CA 62.257 61.847 0.410 RESID 64 (T): CB 69.384 70.287 -0.903 RESID 65 (L): N 103.173 124.770 -21.597 RESID 65 (L): HA 4.624 4.910 -0.286 RESID 65 (L): CA 52.864 53.843 -0.979 RESID 65 (L): CB 41.356 46.094 -4.738 RESID 66 (T): N 113.554 120.898 -7.344 RESID 66 (T): HA 4.582 4.797 -0.215 RESID 66 (T): CA 61.901 61.821 0.080 RESID 66 (T): CB 71.071 71.317 -0.246 RESID 67 (L): N 131.077 125.250 5.827 RESID 67 (L): HA 5.493 5.370 0.123 RESID 67 (L): CA 54.817 53.549 1.268 RESID 67 (L): CB 42.984 43.243 -0.259 RESID 68 (H): N 123.965 120.123 3.842 RESID 68 (H): HA 5.185 5.127 0.058 RESID 68 (H): CA 53.601 54.067 -0.466 RESID 68 (H): CB 30.628 31.727 -1.099 RESID 69 (Y): N 122.897 121.503 1.394 RESID 69 (Y): HA 4.516 5.479 -0.963 RESID 69 (Y): CA 58.797 55.148 3.649 RESID 69 (Y): CB 41.373 41.558 -0.185 RESID 70 (Q): N 125.281 120.665 4.616 RESID 70 (Q): HA 3.530 4.101 -0.571 RESID 70 (Q): CA 56.551 56.972 -0.421 RESID 70 (Q): CB 26.259 28.147 -1.888 RESID 71 (G): N 103.587 112.986 -9.399 RESID 71 (G): CA 45.478 45.315 0.163 RESID 72 (H): N 121.081 117.480 3.601 RESID 72 (H): HA 4.593 4.639 -0.046 RESID 72 (H): CA 55.428 54.837 0.591 RESID 72 (H): CB 32.707 31.403 1.304 RESID 73 (E): N 118.675 117.682 0.993 RESID 73 (E): HA 5.666 5.118 0.548 RESID 73 (E): CA 54.636 54.648 -0.012 RESID 73 (E): CB 33.790 33.386 0.404 RESID 74 (V): N 118.850 121.351 -2.501 RESID 74 (V): HA 4.463 4.892 -0.429 RESID 74 (V): CA 61.108 60.020 1.088 RESID 74 (V): CB 34.148 35.999 -1.851 RESID 75 (S): N 122.027 120.474 1.553 RESID 75 (S): HA 5.780 5.088 0.692 RESID 75 (S): CA 57.732 55.779 1.953 RESID 75 (S): CB 66.037 65.554 0.483 RESID 76 (F): N 118.193 120.047 -1.854 RESID 76 (F): HA 4.863 5.186 -0.323 RESID 76 (F): CA 56.673 56.139 0.534 RESID 76 (F): CB 40.279 40.966 -0.687 RESID 77 (D): N 120.491 119.115 1.376 RESID 77 (D): HA 5.806 5.616 0.190 RESID 77 (D): CA 53.073 52.344 0.729 RESID 77 (D): CB 42.741 44.119 -1.378 RESID 78 (V): N 110.657 120.025 -9.368 RESID 78 (V): HA 5.047 4.951 0.096 RESID 78 (V): CA 59.053 59.568 -0.515 RESID 78 (V): CB 35.283 34.632 0.651 RESID 79 (L): N 122.939 129.004 -6.065 RESID 79 (L): HA 4.949 5.014 -0.065 RESID 79 (L): CA 54.177 53.650 0.527 RESID 79 (L): CB 45.105 45.792 -0.687 RESID 80 (V): N 126.472 126.778 -0.306 RESID 80 (V): HA 4.715 4.823 -0.108 RESID 80 (V): CA 61.147 60.250 0.897 RESID 80 (V): CB 32.895 33.819 -0.924 RESID 81 (S): N 126.279 124.862 1.417 RESID 81 (S): CA 56.939 55.789 1.150 RESID 81 (S): CB 63.402 65.690 -2.288 RESID 82 (P): HA 4.505 4.454 0.051 RESID 82 (P): CA 62.559 64.880 -2.321 RESID 82 (P): CB 32.346 32.084 0.262 RESID 83 (K): N 120.496 117.827 2.669 RESID 83 (K): HA 4.201 4.917 -0.716 RESID 83 (K): CA 56.594 55.020 1.574 RESID 83 (K): CB 33.495 36.741 -3.246 RESID 84 (A): N 126.301 122.484 3.817 RESID 84 (A): HA 4.242 4.791 -0.549 RESID 84 (A): CA 52.163 51.382 0.781 RESID 84 (A): CB 19.155 23.188 -4.033 RESID 85 (A): N 121.954 119.978 1.976 RESID 85 (A): HA 4.234 5.167 -0.933 RESID 85 (A): CA 52.147 50.911 1.236 RESID 85 (A): CB 19.355 23.986 -4.631 RESID 86 (L): N 124.450 115.118 9.332 RESID 87 (N): HA 4.871 5.072 -0.201 RESID 87 (N): CA 53.032 52.843 0.189 RESID 87 (N): CB 41.153 43.381 -2.228 RESID 88 (D): N 123.652 123.539 0.113 RESID 88 (D): HA 4.509 4.565 -0.056 RESID 88 (D): CA 54.734 54.726 0.008 RESID 88 (D): CB 41.045 40.909 0.136 N HA C CA CB H RESID 2 (P): 9999.999 -0.058 9999.999 0.405 0.118 9999.999 RESID 3 (K): 9999.999 0.553 9999.999 0.604 1.406 9999.999 RESID 4 (T): 9999.999 -0.513 9999.999 0.077 -0.322 9999.999 RESID 5 (I): 9999.999 -0.803 9999.999 2.567 0.330 9999.999 RESID 6 (L): 9999.999 0.381 9999.999 -1.294 2.581 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 0.181 9999.999 9999.999 RESID 8 (I): 9999.999 0.528 9999.999 -0.111 0.026 9999.999 RESID 9 (E): 9999.999 -0.446 9999.999 -0.118 0.707 9999.999 RESID 10 (V): 9999.999 -0.097 9999.999 2.083 -0.416 9999.999 RESID 11 (S): 9999.999 -0.187 9999.999 1.162 0.294 9999.999 RESID 12 (Q): 9999.999 -0.425 9999.999 0.791 1.258 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.595 9999.999 RESID 14 (P): 9999.999 -0.612 9999.999 -1.680 0.358 9999.999 RESID 15 (K): 9999.999 -0.454 9999.999 1.164 -1.269 9999.999 RESID 16 (K): 9999.999 1.164 9999.999 -0.620 4.563 9999.999 RESID 17 (D): 9999.999 0.395 9999.999 1.110 -1.232 9999.999 RESID 18 (Y): 9999.999 -0.485 9999.999 1.802 1.277 9999.999 RESID 19 (L): 9999.999 0.399 9999.999 -1.218 0.843 9999.999 RESID 20 (V): 9999.999 0.106 9999.999 -1.602 0.630 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -1.601 9999.999 9999.999 RESID 22 (D): 9999.999 -0.053 9999.999 1.438 0.328 9999.999 RESID 23 (S): 9999.999 0.165 9999.999 -2.428 2.142 9999.999 RESID 24 (L): 9999.999 1.224 9999.999 0.470 -0.050 9999.999 RESID 25 (D): 9999.999 -0.236 9999.999 0.014 -2.900 9999.999 RESID 26 (L): 9999.999 -0.042 9999.999 -2.138 -0.633 9999.999 RESID 27 (S): 9999.999 -0.922 9999.999 9999.999 -1.603 9999.999 RESID 28 (E): 9999.999 -0.092 9999.999 -0.693 0.131 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -1.263 9999.999 9999.999 RESID 30 (R): 9999.999 0.123 9999.999 0.329 0.295 9999.999 RESID 31 (F): 9999.999 -0.243 9999.999 0.561 -0.786 9999.999 RESID 32 (A): 9999.999 -0.514 9999.999 -0.039 0.747 9999.999 RESID 33 (V): 9999.999 -0.739 9999.999 1.176 -1.172 9999.999 RESID 34 (A): 9999.999 -0.714 9999.999 0.881 -1.878 9999.999 RESID 35 (Y): 9999.999 0.348 9999.999 0.921 0.697 9999.999 RESID 36 (S): 9999.999 0.079 9999.999 -0.471 0.607 9999.999 RESID 37 (N): 9999.999 0.222 9999.999 -0.941 -1.665 9999.999 RESID 38 (D): 9999.999 0.280 9999.999 0.263 -0.108 9999.999 RESID 39 (T): 9999.999 -0.413 9999.999 0.145 0.887 9999.999 RESID 40 (M): 9999.999 -0.013 9999.999 0.087 -0.134 9999.999 RESID 41 (E): 9999.999 -0.490 9999.999 0.026 1.073 9999.999 RESID 42 (E): 9999.999 -0.292 9999.999 1.082 -0.944 9999.999 RESID 43 (H): 9999.999 -0.379 9999.999 -0.375 -0.555 9999.999 RESID 44 (S): 9999.999 0.030 9999.999 0.783 -1.714 9999.999 RESID 45 (F): 9999.999 0.138 9999.999 0.383 0.483 9999.999 RESID 46 (T): 9999.999 0.172 9999.999 -2.351 -1.889 9999.999 RESID 47 (D): 9999.999 -0.308 9999.999 1.398 -1.810 9999.999 RESID 48 (E): 9999.999 -0.511 9999.999 1.896 -0.193 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -1.007 9999.999 9999.999 RESID 50 (V): 9999.999 0.067 9999.999 1.921 -1.134 9999.999 RESID 51 (E): 9999.999 -0.292 9999.999 -0.118 1.369 9999.999 RESID 52 (I): 9999.999 0.063 9999.999 -1.727 -2.065 9999.999 RESID 53 (S): 9999.999 -0.253 9999.999 0.195 0.102 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.095 9999.999 9999.999 RESID 55 (Y): 9999.999 0.062 9999.999 -0.802 -0.630 9999.999 RESID 56 (D): 9999.999 -0.502 9999.999 -0.557 1.322 9999.999 RESID 57 (A): 9999.999 -0.528 9999.999 -1.961 0.230 9999.999 RESID 58 (Q): 9999.999 -0.038 9999.999 -3.408 -0.730 9999.999 RESID 59 (K): 9999.999 -0.361 9999.999 -0.515 -0.610 9999.999 RESID 60 (T): 9999.999 -0.939 9999.999 1.080 -0.487 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -1.745 9999.999 9999.999 RESID 62 (R): 9999.999 0.347 9999.999 0.507 0.203 9999.999 RESID 63 (Q): 9999.999 -0.388 9999.999 1.139 -0.224 9999.999 RESID 64 (T): 9999.999 0.057 9999.999 0.410 -0.903 9999.999 RESID 65 (L): 9999.999 -0.286 9999.999 -0.979 -4.738 9999.999 RESID 66 (T): 9999.999 -0.215 9999.999 0.080 -0.246 9999.999 RESID 67 (L): 9999.999 0.123 9999.999 1.268 -0.259 9999.999 RESID 68 (H): 9999.999 0.058 9999.999 -0.466 -1.099 9999.999 RESID 69 (Y): 9999.999 -0.963 9999.999 3.649 -0.185 9999.999 RESID 70 (Q): 9999.999 -0.571 9999.999 -0.421 -1.888 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.163 9999.999 9999.999 RESID 72 (H): 9999.999 -0.046 9999.999 0.591 1.304 9999.999 RESID 73 (E): 9999.999 0.548 9999.999 -0.012 0.404 9999.999 RESID 74 (V): 9999.999 -0.429 9999.999 1.088 -1.851 9999.999 RESID 75 (S): 9999.999 0.692 9999.999 1.953 0.483 9999.999 RESID 76 (F): 9999.999 -0.323 9999.999 0.534 -0.687 9999.999 RESID 77 (D): 9999.999 0.190 9999.999 0.729 -1.378 9999.999 RESID 78 (V): 9999.999 0.096 9999.999 -0.515 0.651 9999.999 RESID 79 (L): 9999.999 -0.065 9999.999 0.527 -0.687 9999.999 RESID 80 (V): 9999.999 -0.108 9999.999 0.897 -0.924 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.150 -2.288 9999.999 RESID 82 (P): 9999.999 0.051 9999.999 -2.321 0.262 9999.999 RESID 83 (K): 9999.999 -0.716 9999.999 1.574 -3.246 9999.999 RESID 84 (A): 9999.999 -0.549 9999.999 0.781 -4.033 9999.999 RESID 85 (A): 9999.999 -0.933 9999.999 1.236 -4.631 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.201 9999.999 0.189 -2.228 9999.999 RESID 88 (D): 9999.999 -0.056 9999.999 0.008 0.136 9999.999 RMS(OBS, PRED) for N (n=83): 4.79627 ppm Std.dev. of prediction error for HA: 0.478943 ppm Average of prediction error for HA: 0.164252 (> 3*0.478943/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.506621 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.24668 ppm RMS(OBS, PRED) for CB (n=79): 1.54803 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 19: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.555 -0.129 RESID 2 (P): CA 63.053 62.924 0.129 RESID 2 (P): CB 32.185 32.593 -0.408 RESID 3 (K): N 122.412 121.642 0.770 RESID 3 (K): HA 4.208 4.804 -0.596 RESID 3 (K): CA 56.095 54.917 1.178 RESID 3 (K): CB 33.225 32.990 0.235 RESID 4 (T): N 117.267 117.095 0.172 RESID 4 (T): HA 4.712 5.327 -0.615 RESID 4 (T): CA 60.400 60.924 -0.524 RESID 4 (T): CB 71.286 70.549 0.737 RESID 5 (I): N 124.469 122.158 2.311 RESID 5 (I): HA 3.759 4.697 -0.938 RESID 5 (I): CA 62.707 60.265 2.442 RESID 5 (I): CB 39.064 39.381 -0.317 RESID 6 (L): N 127.416 123.280 4.136 RESID 6 (L): HA 4.356 4.619 -0.263 RESID 6 (L): CA 55.221 54.166 1.055 RESID 6 (L): CB 42.775 43.220 -0.445 RESID 7 (G): N 105.743 106.794 -1.051 RESID 7 (G): CA 44.877 44.955 -0.078 RESID 8 (I): N 113.109 124.058 -10.949 RESID 8 (I): HA 5.444 5.069 0.375 RESID 8 (I): CA 59.305 59.482 -0.177 RESID 8 (I): CB 42.148 41.695 0.453 RESID 9 (E): N 119.502 122.934 -3.432 RESID 9 (E): HA 4.767 5.053 -0.286 RESID 9 (E): CA 54.474 54.585 -0.111 RESID 9 (E): CB 33.785 32.916 0.869 RESID 10 (V): N 125.392 125.926 -0.534 RESID 10 (V): HA 3.969 4.330 -0.361 RESID 10 (V): CA 65.188 63.151 2.037 RESID 10 (V): CB 31.372 31.763 -0.391 RESID 11 (S): N 125.798 124.567 1.231 RESID 11 (S): HA 4.592 4.832 -0.240 RESID 11 (S): CA 58.350 57.855 0.495 RESID 11 (S): CB 64.580 64.545 0.035 RESID 12 (Q): N 123.552 120.255 3.297 RESID 12 (Q): HA 4.359 4.519 -0.160 RESID 12 (Q): CA 55.787 55.938 -0.151 RESID 12 (Q): CB 31.617 29.244 2.373 RESID 13 (E): N 126.494 123.376 3.118 RESID 13 (E): CB 28.890 30.649 -1.759 RESID 14 (P): HA 4.109 3.852 0.257 RESID 14 (P): CA 60.956 62.416 -1.460 RESID 14 (P): CB 32.958 32.162 0.796 RESID 15 (K): N 120.326 121.830 -1.504 RESID 15 (K): HA 3.874 4.339 -0.465 RESID 15 (K): CA 58.765 57.588 1.177 RESID 15 (K): CB 32.411 33.644 -1.233 RESID 16 (K): N 124.935 119.500 5.435 RESID 16 (K): HA 4.849 3.742 1.107 RESID 16 (K): CA 56.392 57.215 -0.823 RESID 16 (K): CB 34.892 30.496 4.396 RESID 17 (D): N 119.940 118.875 1.065 RESID 17 (D): HA 5.212 5.367 -0.155 RESID 17 (D): CA 53.570 52.870 0.700 RESID 17 (D): CB 42.435 44.489 -2.054 RESID 18 (Y): N 121.043 120.883 0.160 RESID 18 (Y): HA 4.618 5.308 -0.690 RESID 18 (Y): CA 58.053 55.640 2.413 RESID 18 (Y): CB 43.339 41.610 1.729 RESID 19 (L): N 124.290 122.298 1.992 RESID 19 (L): HA 5.247 4.662 0.585 RESID 19 (L): CA 52.699 54.073 -1.374 RESID 19 (L): CB 44.091 44.051 0.040 RESID 20 (V): N 119.067 122.716 -3.649 RESID 20 (V): HA 3.641 4.093 -0.452 RESID 20 (V): CA 63.874 63.186 0.688 RESID 20 (V): CB 32.187 31.546 0.641 RESID 21 (G): N 115.330 113.906 1.424 RESID 21 (G): CA 44.467 45.177 -0.710 RESID 22 (D): N 124.099 120.299 3.800 RESID 22 (D): HA 4.609 4.724 -0.115 RESID 22 (D): CA 55.337 55.853 -0.516 RESID 22 (D): CB 41.916 40.666 1.250 RESID 23 (S): N 116.410 109.538 6.872 RESID 23 (S): HA 4.592 4.632 -0.040 RESID 23 (S): CA 57.629 57.553 0.076 RESID 23 (S): CB 63.960 66.529 -2.569 RESID 24 (L): N 121.276 120.847 0.429 RESID 24 (L): HA 4.255 3.237 1.018 RESID 24 (L): CA 55.291 54.425 0.866 RESID 24 (L): CB 42.211 42.678 -0.467 RESID 25 (D): N 119.231 120.391 -1.160 RESID 25 (D): HA 4.577 5.141 -0.564 RESID 25 (D): CA 53.549 53.004 0.545 RESID 25 (D): CB 38.818 44.197 -5.379 RESID 26 (L): N 121.168 126.592 -5.424 RESID 26 (L): HA 4.350 4.720 -0.370 RESID 26 (L): CA 53.656 54.241 -0.585 RESID 26 (L): CB 41.115 44.668 -3.553 RESID 27 (S): N 116.003 123.408 -7.405 RESID 27 (S): HA 3.929 4.918 -0.989 RESID 27 (S): CB 62.930 64.805 -1.875 RESID 28 (E): N 120.215 119.093 1.122 RESID 28 (E): HA 4.278 4.323 -0.045 RESID 28 (E): CA 55.780 56.624 -0.844 RESID 28 (E): CB 30.549 30.149 0.400 RESID 29 (G): N 105.496 107.836 -2.340 RESID 29 (G): CA 44.378 46.485 -2.107 RESID 30 (R): N 126.357 120.598 5.759 RESID 30 (R): HA 5.314 5.299 0.015 RESID 30 (R): CA 54.363 54.057 0.306 RESID 30 (R): CB 34.338 34.011 0.327 RESID 31 (F): N 119.500 116.925 2.575 RESID 31 (F): HA 5.475 5.806 -0.331 RESID 31 (F): CA 55.395 54.907 0.488 RESID 31 (F): CB 41.670 42.559 -0.889 RESID 32 (A): N 123.554 122.780 0.774 RESID 32 (A): HA 5.001 5.313 -0.312 RESID 32 (A): CA 50.076 50.172 -0.096 RESID 32 (A): CB 21.889 21.123 0.766 RESID 33 (V): N 123.669 122.589 1.080 RESID 33 (V): HA 4.282 5.107 -0.825 RESID 33 (V): CA 61.007 59.689 1.318 RESID 33 (V): CB 33.214 34.652 -1.438 RESID 34 (A): N 129.295 130.016 -0.721 RESID 34 (A): HA 4.900 5.664 -0.764 RESID 34 (A): CA 50.789 50.083 0.706 RESID 34 (A): CB 20.298 21.914 -1.616 RESID 35 (Y): N 120.004 125.228 -5.224 RESID 35 (Y): HA 5.424 4.986 0.438 RESID 35 (Y): CA 57.622 57.446 0.176 RESID 35 (Y): CB 42.266 40.808 1.458 RESID 36 (S): N 115.138 121.946 -6.808 RESID 36 (S): HA 4.191 4.166 0.025 RESID 36 (S): CA 60.453 60.770 -0.317 RESID 36 (S): CB 62.995 62.698 0.297 RESID 37 (N): N 121.102 118.769 2.333 RESID 37 (N): HA 4.873 4.725 0.148 RESID 37 (N): CA 51.967 51.899 0.068 RESID 37 (N): CB 37.153 38.180 -1.027 RESID 38 (D): N 113.921 115.850 -1.929 RESID 38 (D): HA 4.494 4.173 0.321 RESID 38 (D): CA 55.746 55.338 0.408 RESID 38 (D): CB 38.813 38.903 -0.090 RESID 39 (T): N 105.317 110.599 -5.282 RESID 39 (T): HA 4.707 5.174 -0.467 RESID 39 (T): CA 60.356 60.150 0.206 RESID 39 (T): CB 73.277 72.039 1.238 RESID 40 (M): N 119.201 123.762 -4.561 RESID 40 (M): HA 5.750 5.435 0.315 RESID 40 (M): CA 53.909 54.657 -0.748 RESID 40 (M): CB 35.892 36.804 -0.912 RESID 41 (E): N 121.387 124.310 -2.923 RESID 41 (E): HA 4.639 5.148 -0.509 RESID 41 (E): CA 54.744 54.726 0.018 RESID 41 (E): CB 34.662 33.615 1.047 RESID 42 (E): N 125.928 121.396 4.532 RESID 42 (E): HA 4.823 5.073 -0.250 RESID 42 (E): CA 55.646 54.588 1.058 RESID 42 (E): CB 31.892 33.513 -1.621 RESID 43 (H): N 121.991 119.371 2.620 RESID 43 (H): HA 4.402 4.766 -0.364 RESID 43 (H): CA 54.297 54.668 -0.371 RESID 43 (H): CB 33.370 33.961 -0.591 RESID 44 (S): N 115.014 118.091 -3.077 RESID 44 (S): HA 5.092 4.821 0.271 RESID 44 (S): CA 57.312 57.197 0.115 RESID 44 (S): CB 63.984 65.214 -1.230 RESID 45 (F): N 124.570 125.616 -1.046 RESID 45 (F): HA 4.426 4.087 0.339 RESID 45 (F): CA 58.951 58.770 0.181 RESID 45 (F): CB 38.791 37.354 1.437 RESID 46 (T): N 103.526 118.623 -15.097 RESID 46 (T): HA 4.385 4.203 0.182 RESID 46 (T): CA 60.783 62.667 -1.884 RESID 46 (T): CB 68.682 71.248 -2.566 RESID 47 (D): N 123.380 121.213 2.167 RESID 47 (D): HA 4.562 4.553 0.009 RESID 47 (D): CA 54.888 54.662 0.226 RESID 47 (D): CB 41.133 41.326 -0.193 RESID 48 (E): N 121.226 116.303 4.923 RESID 48 (E): HA 4.133 4.061 0.072 RESID 48 (E): CA 57.931 57.765 0.166 RESID 48 (E): CB 29.656 27.005 2.651 RESID 49 (G): N 112.660 106.562 6.098 RESID 49 (G): CA 44.945 46.050 -1.105 RESID 50 (V): N 121.672 115.715 5.957 RESID 50 (V): HA 4.582 4.472 0.110 RESID 50 (V): CA 62.821 60.337 2.484 RESID 50 (V): CB 32.034 33.992 -1.958 RESID 51 (E): N 127.946 125.632 2.314 RESID 51 (E): HA 4.819 4.851 -0.032 RESID 51 (E): CA 54.887 55.573 -0.686 RESID 51 (E): CB 33.371 31.158 2.213 RESID 52 (I): N 126.322 126.711 -0.389 RESID 52 (I): HA 5.297 4.959 0.338 RESID 52 (I): CA 58.578 60.268 -1.690 RESID 52 (I): CB 38.247 39.172 -0.925 RESID 53 (S): N 123.595 121.330 2.265 RESID 53 (S): HA 4.991 5.174 -0.183 RESID 53 (S): CA 56.927 57.154 -0.227 RESID 53 (S): CB 66.893 66.776 0.117 RESID 54 (G): N 105.464 114.687 -9.223 RESID 54 (G): CA 45.100 45.273 -0.173 RESID 55 (Y): N 120.601 119.564 1.037 RESID 55 (Y): HA 4.634 4.792 -0.158 RESID 55 (Y): CA 57.249 56.093 1.156 RESID 55 (Y): CB 39.300 40.353 -1.053 RESID 56 (D): N 130.756 122.075 8.681 RESID 56 (D): HA 4.335 4.551 -0.216 RESID 56 (D): CA 51.930 54.011 -2.081 RESID 56 (D): CB 42.104 41.206 0.898 RESID 57 (A): N 127.595 127.217 0.378 RESID 57 (A): HA 3.607 3.865 -0.258 RESID 57 (A): CA 53.247 55.032 -1.785 RESID 57 (A): CB 18.894 18.254 0.640 RESID 58 (Q): N 110.353 115.310 -4.957 RESID 58 (Q): HA 4.218 4.371 -0.153 RESID 58 (Q): CA 54.232 57.901 -3.669 RESID 58 (Q): CB 28.541 29.305 -0.764 RESID 59 (K): N 123.829 117.688 6.141 RESID 59 (K): HA 4.368 4.891 -0.523 RESID 59 (K): CA 54.732 54.877 -0.145 RESID 59 (K): CB 33.957 34.856 -0.899 RESID 60 (T): N 112.254 112.744 -0.490 RESID 60 (T): HA 4.001 4.612 -0.611 RESID 60 (T): CA 61.257 62.559 -1.302 RESID 60 (T): CB 70.454 69.864 0.590 RESID 61 (G): N 109.109 110.948 -1.839 RESID 61 (G): CA 43.658 45.983 -2.325 RESID 62 (R): N 121.246 116.159 5.087 RESID 62 (R): HA 4.885 5.063 -0.178 RESID 62 (R): CA 55.919 55.176 0.743 RESID 62 (R): CB 30.711 30.225 0.486 RESID 63 (Q): N 127.355 121.240 6.115 RESID 63 (Q): HA 4.599 4.720 -0.121 RESID 63 (Q): CA 55.406 55.514 -0.108 RESID 63 (Q): CB 31.825 30.128 1.697 RESID 64 (T): N 120.262 116.800 3.462 RESID 64 (T): HA 4.747 5.157 -0.410 RESID 64 (T): CA 62.257 61.134 1.123 RESID 64 (T): CB 69.384 69.492 -0.108 RESID 65 (L): N 103.173 128.118 -24.945 RESID 65 (L): HA 4.624 4.776 -0.152 RESID 65 (L): CA 52.864 54.564 -1.700 RESID 65 (L): CB 41.356 43.054 -1.698 RESID 66 (T): N 113.554 117.841 -4.287 RESID 66 (T): HA 4.582 5.068 -0.486 RESID 66 (T): CA 61.901 62.021 -0.120 RESID 66 (T): CB 71.071 71.298 -0.227 RESID 67 (L): N 131.077 125.008 6.069 RESID 67 (L): HA 5.493 5.341 0.152 RESID 67 (L): CA 54.817 53.763 1.054 RESID 67 (L): CB 42.984 43.031 -0.047 RESID 68 (H): N 123.965 121.459 2.506 RESID 68 (H): HA 5.185 5.228 -0.043 RESID 68 (H): CA 53.601 53.900 -0.299 RESID 68 (H): CB 30.628 31.445 -0.817 RESID 69 (Y): N 122.897 125.903 -3.006 RESID 69 (Y): HA 4.516 5.029 -0.513 RESID 69 (Y): CA 58.797 56.430 2.367 RESID 69 (Y): CB 41.373 41.552 -0.179 RESID 70 (Q): N 125.281 124.991 0.290 RESID 70 (Q): HA 3.530 3.716 -0.186 RESID 70 (Q): CA 56.551 57.766 -1.215 RESID 70 (Q): CB 26.259 28.151 -1.892 RESID 71 (G): N 103.587 112.606 -9.019 RESID 71 (G): CA 45.478 45.330 0.148 RESID 72 (H): N 121.081 118.091 2.990 RESID 72 (H): HA 4.593 4.811 -0.218 RESID 72 (H): CA 55.428 55.414 0.014 RESID 72 (H): CB 32.707 32.243 0.464 RESID 73 (E): N 118.675 118.114 0.561 RESID 73 (E): HA 5.666 5.222 0.444 RESID 73 (E): CA 54.636 54.327 0.309 RESID 73 (E): CB 33.790 33.866 -0.076 RESID 74 (V): N 118.850 120.445 -1.595 RESID 74 (V): HA 4.463 4.570 -0.107 RESID 74 (V): CA 61.108 59.986 1.122 RESID 74 (V): CB 34.148 35.768 -1.620 RESID 75 (S): N 122.027 120.075 1.952 RESID 75 (S): HA 5.780 5.709 0.071 RESID 75 (S): CA 57.732 56.410 1.322 RESID 75 (S): CB 66.037 66.018 0.019 RESID 76 (F): N 118.193 120.739 -2.546 RESID 76 (F): HA 4.863 5.138 -0.275 RESID 76 (F): CA 56.673 56.570 0.103 RESID 76 (F): CB 40.279 44.407 -4.128 RESID 77 (D): N 120.491 120.708 -0.217 RESID 77 (D): HA 5.806 5.830 -0.024 RESID 77 (D): CA 53.073 52.829 0.244 RESID 77 (D): CB 42.741 44.685 -1.944 RESID 78 (V): N 110.657 123.591 -12.934 RESID 78 (V): HA 5.047 5.106 -0.059 RESID 78 (V): CA 59.053 59.642 -0.589 RESID 78 (V): CB 35.283 34.726 0.557 RESID 79 (L): N 122.939 128.398 -5.459 RESID 79 (L): HA 4.949 5.002 -0.053 RESID 79 (L): CA 54.177 53.364 0.813 RESID 79 (L): CB 45.105 45.268 -0.163 RESID 80 (V): N 126.472 126.462 0.010 RESID 80 (V): HA 4.715 4.389 0.326 RESID 80 (V): CA 61.147 59.933 1.214 RESID 80 (V): CB 32.895 33.304 -0.409 RESID 81 (S): N 126.279 124.322 1.957 RESID 81 (S): CA 56.939 56.221 0.718 RESID 81 (S): CB 63.402 64.188 -0.786 RESID 82 (P): HA 4.505 4.409 0.096 RESID 82 (P): CA 62.559 64.984 -2.425 RESID 82 (P): CB 32.346 31.951 0.395 RESID 83 (K): N 120.496 116.657 3.839 RESID 83 (K): HA 4.201 4.522 -0.321 RESID 83 (K): CA 56.594 55.482 1.112 RESID 83 (K): CB 33.495 33.597 -0.102 RESID 84 (A): N 126.301 124.966 1.335 RESID 84 (A): HA 4.242 4.693 -0.451 RESID 84 (A): CA 52.163 50.858 1.305 RESID 84 (A): CB 19.155 19.977 -0.822 RESID 85 (A): N 121.954 125.774 -3.820 RESID 85 (A): HA 4.234 5.167 -0.933 RESID 85 (A): CA 52.147 50.519 1.628 RESID 85 (A): CB 19.355 23.088 -3.733 RESID 86 (L): N 124.450 120.194 4.256 RESID 87 (N): HA 4.871 5.372 -0.501 RESID 87 (N): CA 53.032 51.404 1.628 RESID 87 (N): CB 41.153 41.692 -0.539 RESID 88 (D): N 123.652 121.051 2.601 RESID 88 (D): HA 4.509 4.755 -0.246 RESID 88 (D): CA 54.734 54.059 0.675 RESID 88 (D): CB 41.045 39.705 1.340 N HA C CA CB H RESID 2 (P): 9999.999 -0.129 9999.999 0.129 -0.408 9999.999 RESID 3 (K): 9999.999 -0.596 9999.999 1.178 0.235 9999.999 RESID 4 (T): 9999.999 -0.615 9999.999 -0.524 0.737 9999.999 RESID 5 (I): 9999.999 -0.938 9999.999 2.442 -0.317 9999.999 RESID 6 (L): 9999.999 -0.263 9999.999 1.055 -0.445 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 -0.078 9999.999 9999.999 RESID 8 (I): 9999.999 0.375 9999.999 -0.177 0.453 9999.999 RESID 9 (E): 9999.999 -0.286 9999.999 -0.111 0.869 9999.999 RESID 10 (V): 9999.999 -0.361 9999.999 2.037 -0.391 9999.999 RESID 11 (S): 9999.999 -0.240 9999.999 0.495 0.035 9999.999 RESID 12 (Q): 9999.999 -0.160 9999.999 -0.151 2.373 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.759 9999.999 RESID 14 (P): 9999.999 0.257 9999.999 -1.460 0.796 9999.999 RESID 15 (K): 9999.999 -0.465 9999.999 1.177 -1.233 9999.999 RESID 16 (K): 9999.999 1.107 9999.999 -0.823 4.396 9999.999 RESID 17 (D): 9999.999 -0.155 9999.999 0.700 -2.054 9999.999 RESID 18 (Y): 9999.999 -0.690 9999.999 2.413 1.729 9999.999 RESID 19 (L): 9999.999 0.585 9999.999 -1.374 0.040 9999.999 RESID 20 (V): 9999.999 -0.452 9999.999 0.688 0.641 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -0.710 9999.999 9999.999 RESID 22 (D): 9999.999 -0.115 9999.999 -0.516 1.250 9999.999 RESID 23 (S): 9999.999 -0.040 9999.999 0.076 -2.569 9999.999 RESID 24 (L): 9999.999 1.018 9999.999 0.866 -0.467 9999.999 RESID 25 (D): 9999.999 -0.564 9999.999 0.545 -5.379 9999.999 RESID 26 (L): 9999.999 -0.370 9999.999 -0.585 -3.553 9999.999 RESID 27 (S): 9999.999 -0.989 9999.999 9999.999 -1.875 9999.999 RESID 28 (E): 9999.999 -0.045 9999.999 -0.844 0.400 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -2.107 9999.999 9999.999 RESID 30 (R): 9999.999 0.015 9999.999 0.306 0.327 9999.999 RESID 31 (F): 9999.999 -0.331 9999.999 0.488 -0.889 9999.999 RESID 32 (A): 9999.999 -0.312 9999.999 -0.096 0.766 9999.999 RESID 33 (V): 9999.999 -0.825 9999.999 1.318 -1.438 9999.999 RESID 34 (A): 9999.999 -0.764 9999.999 0.706 -1.616 9999.999 RESID 35 (Y): 9999.999 0.438 9999.999 0.176 1.458 9999.999 RESID 36 (S): 9999.999 0.025 9999.999 -0.317 0.297 9999.999 RESID 37 (N): 9999.999 0.148 9999.999 0.068 -1.027 9999.999 RESID 38 (D): 9999.999 0.321 9999.999 0.408 -0.090 9999.999 RESID 39 (T): 9999.999 -0.467 9999.999 0.206 1.238 9999.999 RESID 40 (M): 9999.999 0.315 9999.999 -0.748 -0.912 9999.999 RESID 41 (E): 9999.999 -0.509 9999.999 0.018 1.047 9999.999 RESID 42 (E): 9999.999 -0.250 9999.999 1.058 -1.621 9999.999 RESID 43 (H): 9999.999 -0.364 9999.999 -0.371 -0.591 9999.999 RESID 44 (S): 9999.999 0.271 9999.999 0.115 -1.230 9999.999 RESID 45 (F): 9999.999 0.339 9999.999 0.181 1.437 9999.999 RESID 46 (T): 9999.999 0.182 9999.999 -1.884 -2.566 9999.999 RESID 47 (D): 9999.999 0.009 9999.999 0.226 -0.193 9999.999 RESID 48 (E): 9999.999 0.072 9999.999 0.166 2.651 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -1.105 9999.999 9999.999 RESID 50 (V): 9999.999 0.110 9999.999 2.484 -1.958 9999.999 RESID 51 (E): 9999.999 -0.032 9999.999 -0.686 2.213 9999.999 RESID 52 (I): 9999.999 0.338 9999.999 -1.690 -0.925 9999.999 RESID 53 (S): 9999.999 -0.183 9999.999 -0.227 0.117 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.173 9999.999 9999.999 RESID 55 (Y): 9999.999 -0.158 9999.999 1.156 -1.053 9999.999 RESID 56 (D): 9999.999 -0.216 9999.999 -2.081 0.898 9999.999 RESID 57 (A): 9999.999 -0.258 9999.999 -1.785 0.640 9999.999 RESID 58 (Q): 9999.999 -0.153 9999.999 -3.669 -0.764 9999.999 RESID 59 (K): 9999.999 -0.523 9999.999 -0.145 -0.899 9999.999 RESID 60 (T): 9999.999 -0.611 9999.999 -1.302 0.590 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -2.325 9999.999 9999.999 RESID 62 (R): 9999.999 -0.178 9999.999 0.743 0.486 9999.999 RESID 63 (Q): 9999.999 -0.121 9999.999 -0.108 1.697 9999.999 RESID 64 (T): 9999.999 -0.410 9999.999 1.123 -0.108 9999.999 RESID 65 (L): 9999.999 -0.152 9999.999 -1.700 -1.698 9999.999 RESID 66 (T): 9999.999 -0.486 9999.999 -0.120 -0.227 9999.999 RESID 67 (L): 9999.999 0.152 9999.999 1.054 -0.047 9999.999 RESID 68 (H): 9999.999 -0.043 9999.999 -0.299 -0.817 9999.999 RESID 69 (Y): 9999.999 -0.513 9999.999 2.367 -0.179 9999.999 RESID 70 (Q): 9999.999 -0.186 9999.999 -1.215 -1.892 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 0.148 9999.999 9999.999 RESID 72 (H): 9999.999 -0.218 9999.999 0.014 0.464 9999.999 RESID 73 (E): 9999.999 0.444 9999.999 0.309 -0.076 9999.999 RESID 74 (V): 9999.999 -0.107 9999.999 1.122 -1.620 9999.999 RESID 75 (S): 9999.999 0.071 9999.999 1.322 0.019 9999.999 RESID 76 (F): 9999.999 -0.275 9999.999 0.103 -4.128 9999.999 RESID 77 (D): 9999.999 -0.024 9999.999 0.244 -1.944 9999.999 RESID 78 (V): 9999.999 -0.059 9999.999 -0.589 0.557 9999.999 RESID 79 (L): 9999.999 -0.053 9999.999 0.813 -0.163 9999.999 RESID 80 (V): 9999.999 0.326 9999.999 1.214 -0.409 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 0.718 -0.786 9999.999 RESID 82 (P): 9999.999 0.096 9999.999 -2.425 0.395 9999.999 RESID 83 (K): 9999.999 -0.321 9999.999 1.112 -0.102 9999.999 RESID 84 (A): 9999.999 -0.451 9999.999 1.305 -0.822 9999.999 RESID 85 (A): 9999.999 -0.933 9999.999 1.628 -3.733 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.501 9999.999 1.628 -0.539 9999.999 RESID 88 (D): 9999.999 -0.246 9999.999 0.675 1.340 9999.999 RMS(OBS, PRED) for N (n=83): 5.29726 ppm Std.dev. of prediction error for HA: 0.439871 ppm Average of prediction error for HA: 0.178972 (> 3*0.439871/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.475261 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.18137 ppm RMS(OBS, PRED) for CB (n=79): 1.57044 ppm RMS(OBS, PRED) for H (n=0): -0 ppm ############################################################################ For conformer 20: Atom Original SPARTA Difference RESID 2 (P): HA 4.426 4.614 -0.188 RESID 2 (P): CA 63.053 62.954 0.099 RESID 2 (P): CB 32.185 32.384 -0.199 RESID 3 (K): N 122.412 121.757 0.655 RESID 3 (K): HA 4.208 4.809 -0.601 RESID 3 (K): CA 56.095 55.600 0.495 RESID 3 (K): CB 33.225 33.912 -0.687 RESID 4 (T): N 117.267 115.735 1.532 RESID 4 (T): HA 4.712 5.222 -0.510 RESID 4 (T): CA 60.400 59.511 0.889 RESID 4 (T): CB 71.286 71.356 -0.070 RESID 5 (I): N 124.469 118.413 6.056 RESID 5 (I): HA 3.759 4.150 -0.391 RESID 5 (I): CA 62.707 58.817 3.890 RESID 5 (I): CB 39.064 39.505 -0.441 RESID 6 (L): N 127.416 123.301 4.115 RESID 6 (L): HA 4.356 4.467 -0.111 RESID 6 (L): CA 55.221 55.461 -0.240 RESID 6 (L): CB 42.775 44.582 -1.807 RESID 7 (G): N 105.743 106.297 -0.554 RESID 7 (G): CA 44.877 45.306 -0.429 RESID 8 (I): N 113.109 119.537 -6.428 RESID 8 (I): HA 5.444 5.010 0.434 RESID 8 (I): CA 59.305 59.087 0.218 RESID 8 (I): CB 42.148 42.368 -0.220 RESID 9 (E): N 119.502 127.326 -7.824 RESID 9 (E): HA 4.767 5.010 -0.243 RESID 9 (E): CA 54.474 54.508 -0.034 RESID 9 (E): CB 33.785 33.011 0.774 RESID 10 (V): N 125.392 125.968 -0.576 RESID 10 (V): HA 3.969 3.345 0.624 RESID 10 (V): CA 65.188 62.409 2.779 RESID 10 (V): CB 31.372 31.566 -0.194 RESID 11 (S): N 125.798 125.454 0.344 RESID 11 (S): HA 4.592 4.595 -0.003 RESID 11 (S): CA 58.350 56.742 1.608 RESID 11 (S): CB 64.580 64.021 0.559 RESID 12 (Q): N 123.552 119.328 4.224 RESID 12 (Q): HA 4.359 4.521 -0.162 RESID 12 (Q): CA 55.787 55.191 0.596 RESID 12 (Q): CB 31.617 29.589 2.028 RESID 13 (E): N 126.494 123.361 3.133 RESID 13 (E): CB 28.890 30.458 -1.568 RESID 14 (P): HA 4.109 4.020 0.089 RESID 14 (P): CA 60.956 62.339 -1.383 RESID 14 (P): CB 32.958 31.458 1.500 RESID 15 (K): N 120.326 123.157 -2.831 RESID 15 (K): HA 3.874 4.471 -0.597 RESID 15 (K): CA 58.765 55.687 3.078 RESID 15 (K): CB 32.411 33.265 -0.854 RESID 16 (K): N 124.935 121.074 3.861 RESID 16 (K): HA 4.849 4.348 0.501 RESID 16 (K): CA 56.392 55.780 0.612 RESID 16 (K): CB 34.892 30.539 4.353 RESID 17 (D): N 119.940 120.376 -0.436 RESID 17 (D): HA 5.212 5.661 -0.449 RESID 17 (D): CA 53.570 52.514 1.056 RESID 17 (D): CB 42.435 43.384 -0.949 RESID 18 (Y): N 121.043 118.498 2.545 RESID 18 (Y): HA 4.618 5.643 -1.025 RESID 18 (Y): CA 58.053 55.193 2.860 RESID 18 (Y): CB 43.339 41.852 1.487 RESID 19 (L): N 124.290 122.850 1.440 RESID 19 (L): HA 5.247 4.475 0.772 RESID 19 (L): CA 52.699 54.204 -1.505 RESID 19 (L): CB 44.091 43.940 0.151 RESID 20 (V): N 119.067 123.888 -4.821 RESID 20 (V): HA 3.641 3.906 -0.265 RESID 20 (V): CA 63.874 63.259 0.615 RESID 20 (V): CB 32.187 31.281 0.906 RESID 21 (G): N 115.330 114.762 0.568 RESID 21 (G): CA 44.467 45.909 -1.442 RESID 22 (D): N 124.099 119.952 4.147 RESID 22 (D): HA 4.609 4.875 -0.266 RESID 22 (D): CA 55.337 53.029 2.308 RESID 22 (D): CB 41.916 41.658 0.258 RESID 23 (S): N 116.410 112.652 3.758 RESID 23 (S): HA 4.592 4.303 0.289 RESID 23 (S): CA 57.629 60.478 -2.849 RESID 23 (S): CB 63.960 62.055 1.905 RESID 24 (L): N 121.276 124.701 -3.425 RESID 24 (L): HA 4.255 4.041 0.214 RESID 24 (L): CA 55.291 54.878 0.413 RESID 24 (L): CB 42.211 42.371 -0.160 RESID 25 (D): N 119.231 124.192 -4.961 RESID 25 (D): HA 4.577 4.704 -0.127 RESID 25 (D): CA 53.549 53.760 -0.211 RESID 25 (D): CB 38.818 44.861 -6.043 RESID 26 (L): N 121.168 120.996 0.172 RESID 26 (L): HA 4.350 5.154 -0.804 RESID 26 (L): CA 53.656 52.854 0.802 RESID 26 (L): CB 41.115 46.020 -4.905 RESID 27 (S): N 116.003 113.194 2.809 RESID 27 (S): HA 3.929 4.921 -0.992 RESID 27 (S): CB 62.930 64.651 -1.721 RESID 28 (E): N 120.215 119.190 1.025 RESID 28 (E): HA 4.278 4.408 -0.130 RESID 28 (E): CA 55.780 56.723 -0.943 RESID 28 (E): CB 30.549 30.546 0.003 RESID 29 (G): N 105.496 108.010 -2.514 RESID 29 (G): CA 44.378 46.847 -2.469 RESID 30 (R): N 126.357 120.134 6.223 RESID 30 (R): HA 5.314 5.266 0.048 RESID 30 (R): CA 54.363 54.188 0.175 RESID 30 (R): CB 34.338 33.845 0.493 RESID 31 (F): N 119.500 117.814 1.686 RESID 31 (F): HA 5.475 5.077 0.398 RESID 31 (F): CA 55.395 56.330 -0.935 RESID 31 (F): CB 41.670 42.135 -0.465 RESID 32 (A): N 123.554 124.705 -1.151 RESID 32 (A): HA 5.001 5.196 -0.195 RESID 32 (A): CA 50.076 50.328 -0.252 RESID 32 (A): CB 21.889 20.916 0.973 RESID 33 (V): N 123.669 123.656 0.013 RESID 33 (V): HA 4.282 4.997 -0.715 RESID 33 (V): CA 61.007 59.671 1.336 RESID 33 (V): CB 33.214 34.583 -1.369 RESID 34 (A): N 129.295 129.736 -0.441 RESID 34 (A): HA 4.900 5.017 -0.117 RESID 34 (A): CA 50.789 50.229 0.560 RESID 34 (A): CB 20.298 20.257 0.041 RESID 35 (Y): N 120.004 122.962 -2.958 RESID 35 (Y): HA 5.424 5.020 0.404 RESID 35 (Y): CA 57.622 57.005 0.617 RESID 35 (Y): CB 42.266 40.682 1.584 RESID 36 (S): N 115.138 120.056 -4.918 RESID 36 (S): HA 4.191 4.797 -0.606 RESID 36 (S): CA 60.453 58.051 2.402 RESID 36 (S): CB 62.995 63.426 -0.431 RESID 37 (N): N 121.102 117.845 3.257 RESID 37 (N): HA 4.873 4.840 0.033 RESID 37 (N): CA 51.967 53.847 -1.880 RESID 37 (N): CB 37.153 39.515 -2.362 RESID 38 (D): N 113.921 119.026 -5.105 RESID 38 (D): HA 4.494 4.933 -0.439 RESID 38 (D): CA 55.746 55.717 0.029 RESID 38 (D): CB 38.813 43.249 -4.436 RESID 39 (T): N 105.317 109.316 -3.999 RESID 39 (T): HA 4.707 4.772 -0.065 RESID 39 (T): CA 60.356 60.651 -0.295 RESID 39 (T): CB 73.277 70.933 2.344 RESID 40 (M): N 119.201 120.781 -1.580 RESID 40 (M): HA 5.750 5.528 0.222 RESID 40 (M): CA 53.909 53.786 0.123 RESID 40 (M): CB 35.892 34.562 1.330 RESID 41 (E): N 121.387 119.208 2.179 RESID 41 (E): HA 4.639 5.174 -0.535 RESID 41 (E): CA 54.744 55.009 -0.265 RESID 41 (E): CB 34.662 33.900 0.762 RESID 42 (E): N 125.928 119.296 6.632 RESID 42 (E): HA 4.823 5.279 -0.456 RESID 42 (E): CA 55.646 54.741 0.905 RESID 42 (E): CB 31.892 33.680 -1.788 RESID 43 (H): N 121.991 119.323 2.668 RESID 43 (H): HA 4.402 4.850 -0.448 RESID 43 (H): CA 54.297 55.078 -0.781 RESID 43 (H): CB 33.370 33.980 -0.610 RESID 44 (S): N 115.014 118.134 -3.120 RESID 44 (S): HA 5.092 4.926 0.166 RESID 44 (S): CA 57.312 57.239 0.073 RESID 44 (S): CB 63.984 65.349 -1.365 RESID 45 (F): N 124.570 125.475 -0.905 RESID 45 (F): HA 4.426 4.096 0.330 RESID 45 (F): CA 58.951 58.736 0.215 RESID 45 (F): CB 38.791 37.237 1.554 RESID 46 (T): N 103.526 109.482 -5.956 RESID 46 (T): HA 4.385 4.277 0.108 RESID 46 (T): CA 60.783 62.050 -1.267 RESID 46 (T): CB 68.682 70.288 -1.606 RESID 47 (D): N 123.380 121.479 1.901 RESID 47 (D): HA 4.562 4.690 -0.128 RESID 47 (D): CA 54.888 53.421 1.467 RESID 47 (D): CB 41.133 40.873 0.260 RESID 48 (E): N 121.226 116.676 4.550 RESID 48 (E): HA 4.133 4.004 0.129 RESID 48 (E): CA 57.931 57.734 0.197 RESID 48 (E): CB 29.656 26.898 2.758 RESID 49 (G): N 112.660 106.243 6.417 RESID 49 (G): CA 44.945 46.018 -1.073 RESID 50 (V): N 121.672 118.708 2.964 RESID 50 (V): HA 4.582 4.669 -0.087 RESID 50 (V): CA 62.821 61.075 1.746 RESID 50 (V): CB 32.034 33.133 -1.099 RESID 51 (E): N 127.946 125.568 2.378 RESID 51 (E): HA 4.819 5.001 -0.182 RESID 51 (E): CA 54.887 54.835 0.052 RESID 51 (E): CB 33.371 32.188 1.183 RESID 52 (I): N 126.322 126.178 0.144 RESID 52 (I): HA 5.297 5.027 0.270 RESID 52 (I): CA 58.578 60.358 -1.780 RESID 52 (I): CB 38.247 38.758 -0.511 RESID 53 (S): N 123.595 121.756 1.839 RESID 53 (S): HA 4.991 5.073 -0.082 RESID 53 (S): CA 56.927 56.608 0.319 RESID 53 (S): CB 66.893 66.434 0.459 RESID 54 (G): N 105.464 114.308 -8.844 RESID 54 (G): CA 45.100 45.910 -0.810 RESID 55 (Y): N 120.601 117.708 2.893 RESID 55 (Y): HA 4.634 5.012 -0.378 RESID 55 (Y): CA 57.249 55.432 1.817 RESID 55 (Y): CB 39.300 41.508 -2.208 RESID 56 (D): N 130.756 121.466 9.290 RESID 56 (D): HA 4.335 4.902 -0.567 RESID 56 (D): CA 51.930 52.747 -0.817 RESID 56 (D): CB 42.104 42.731 -0.627 RESID 57 (A): N 127.595 127.919 -0.324 RESID 57 (A): HA 3.607 4.130 -0.523 RESID 57 (A): CA 53.247 55.684 -2.437 RESID 57 (A): CB 18.894 18.656 0.238 RESID 58 (Q): N 110.353 118.068 -7.715 RESID 58 (Q): HA 4.218 4.083 0.135 RESID 58 (Q): CA 54.232 59.352 -5.120 RESID 58 (Q): CB 28.541 28.522 0.019 RESID 59 (K): N 123.829 119.620 4.209 RESID 59 (K): HA 4.368 3.975 0.393 RESID 59 (K): CA 54.732 59.693 -4.961 RESID 59 (K): CB 33.957 32.405 1.552 RESID 60 (T): N 112.254 113.078 -0.824 RESID 60 (T): HA 4.001 4.432 -0.431 RESID 60 (T): CA 61.257 64.108 -2.851 RESID 60 (T): CB 70.454 68.072 2.382 RESID 61 (G): N 109.109 110.111 -1.002 RESID 61 (G): CA 43.658 46.942 -3.284 RESID 62 (R): N 121.246 118.079 3.167 RESID 62 (R): HA 4.885 4.290 0.595 RESID 62 (R): CA 55.919 57.046 -1.127 RESID 62 (R): CB 30.711 28.720 1.991 RESID 63 (Q): N 127.355 121.073 6.282 RESID 63 (Q): HA 4.599 4.753 -0.154 RESID 63 (Q): CA 55.406 55.511 -0.105 RESID 63 (Q): CB 31.825 30.278 1.547 RESID 64 (T): N 120.262 121.730 -1.468 RESID 64 (T): HA 4.747 4.959 -0.212 RESID 64 (T): CA 62.257 62.517 -0.260 RESID 64 (T): CB 69.384 69.413 -0.029 RESID 65 (L): N 103.173 123.595 -20.422 RESID 65 (L): HA 4.624 5.445 -0.821 RESID 65 (L): CA 52.864 53.210 -0.346 RESID 65 (L): CB 41.356 46.657 -5.301 RESID 66 (T): N 113.554 113.053 0.501 RESID 66 (T): HA 4.582 5.291 -0.709 RESID 66 (T): CA 61.901 61.697 0.204 RESID 66 (T): CB 71.071 72.323 -1.252 RESID 67 (L): N 131.077 125.008 6.069 RESID 67 (L): HA 5.493 5.527 -0.034 RESID 67 (L): CA 54.817 53.445 1.372 RESID 67 (L): CB 42.984 43.841 -0.857 RESID 68 (H): N 123.965 119.599 4.366 RESID 68 (H): HA 5.185 5.531 -0.346 RESID 68 (H): CA 53.601 53.711 -0.110 RESID 68 (H): CB 30.628 32.805 -2.177 RESID 69 (Y): N 122.897 123.850 -0.953 RESID 69 (Y): HA 4.516 5.036 -0.520 RESID 69 (Y): CA 58.797 57.316 1.481 RESID 69 (Y): CB 41.373 41.230 0.143 RESID 70 (Q): N 125.281 126.482 -1.201 RESID 70 (Q): HA 3.530 3.785 -0.255 RESID 70 (Q): CA 56.551 58.112 -1.561 RESID 70 (Q): CB 26.259 27.527 -1.268 RESID 71 (G): N 103.587 107.756 -4.169 RESID 71 (G): CA 45.478 45.492 -0.014 RESID 72 (H): N 121.081 119.439 1.642 RESID 72 (H): HA 4.593 4.950 -0.357 RESID 72 (H): CA 55.428 54.531 0.897 RESID 72 (H): CB 32.707 33.370 -0.663 RESID 73 (E): N 118.675 124.740 -6.065 RESID 73 (E): HA 5.666 5.129 0.537 RESID 73 (E): CA 54.636 54.760 -0.124 RESID 73 (E): CB 33.790 33.417 0.373 RESID 74 (V): N 118.850 122.576 -3.726 RESID 74 (V): HA 4.463 4.735 -0.272 RESID 74 (V): CA 61.108 60.821 0.287 RESID 74 (V): CB 34.148 35.368 -1.220 RESID 75 (S): N 122.027 122.473 -0.446 RESID 75 (S): HA 5.780 5.076 0.704 RESID 75 (S): CA 57.732 57.815 -0.083 RESID 75 (S): CB 66.037 64.127 1.910 RESID 76 (F): N 118.193 124.240 -6.047 RESID 76 (F): HA 4.863 5.097 -0.234 RESID 76 (F): CA 56.673 57.068 -0.395 RESID 76 (F): CB 40.279 44.109 -3.830 RESID 77 (D): N 120.491 118.451 2.040 RESID 77 (D): HA 5.806 5.921 -0.115 RESID 77 (D): CA 53.073 52.430 0.643 RESID 77 (D): CB 42.741 44.483 -1.742 RESID 78 (V): N 110.657 120.532 -9.875 RESID 78 (V): HA 5.047 5.066 -0.019 RESID 78 (V): CA 59.053 59.512 -0.459 RESID 78 (V): CB 35.283 34.875 0.408 RESID 79 (L): N 122.939 128.545 -5.606 RESID 79 (L): HA 4.949 5.016 -0.067 RESID 79 (L): CA 54.177 53.918 0.259 RESID 79 (L): CB 45.105 45.741 -0.636 RESID 80 (V): N 126.472 126.778 -0.306 RESID 80 (V): HA 4.715 4.500 0.215 RESID 80 (V): CA 61.147 60.078 1.069 RESID 80 (V): CB 32.895 33.522 -0.627 RESID 81 (S): N 126.279 120.334 5.945 RESID 81 (S): CA 56.939 55.156 1.783 RESID 81 (S): CB 63.402 64.410 -1.008 RESID 82 (P): HA 4.505 4.400 0.105 RESID 82 (P): CA 62.559 64.507 -1.948 RESID 82 (P): CB 32.346 32.176 0.170 RESID 83 (K): N 120.496 114.874 5.622 RESID 83 (K): HA 4.201 4.767 -0.566 RESID 83 (K): CA 56.594 55.285 1.309 RESID 83 (K): CB 33.495 36.287 -2.792 RESID 84 (A): N 126.301 123.546 2.755 RESID 84 (A): HA 4.242 4.832 -0.590 RESID 84 (A): CA 52.163 51.473 0.690 RESID 84 (A): CB 19.155 22.593 -3.438 RESID 85 (A): N 121.954 120.209 1.745 RESID 85 (A): HA 4.234 5.252 -1.018 RESID 85 (A): CA 52.147 50.676 1.471 RESID 85 (A): CB 19.355 23.805 -4.450 RESID 86 (L): N 124.450 120.317 4.133 RESID 87 (N): HA 4.871 5.795 -0.924 RESID 87 (N): CA 53.032 51.364 1.668 RESID 87 (N): CB 41.153 41.475 -0.322 RESID 88 (D): N 123.652 120.719 2.933 RESID 88 (D): HA 4.509 5.085 -0.576 RESID 88 (D): CA 54.734 52.665 2.069 RESID 88 (D): CB 41.045 44.182 -3.137 N HA C CA CB H RESID 2 (P): 9999.999 -0.188 9999.999 0.099 -0.199 9999.999 RESID 3 (K): 9999.999 -0.601 9999.999 0.495 -0.687 9999.999 RESID 4 (T): 9999.999 -0.510 9999.999 0.889 -0.070 9999.999 RESID 5 (I): 9999.999 -0.391 9999.999 3.890 -0.441 9999.999 RESID 6 (L): 9999.999 -0.111 9999.999 -0.240 -1.807 9999.999 RESID 7 (G): 9999.999 9999.999 9999.999 -0.429 9999.999 9999.999 RESID 8 (I): 9999.999 0.434 9999.999 0.218 -0.220 9999.999 RESID 9 (E): 9999.999 -0.243 9999.999 -0.034 0.774 9999.999 RESID 10 (V): 9999.999 0.624 9999.999 2.779 -0.194 9999.999 RESID 11 (S): 9999.999 -0.003 9999.999 1.608 0.559 9999.999 RESID 12 (Q): 9999.999 -0.162 9999.999 0.596 2.028 9999.999 RESID 13 (E): 9999.999 9999.999 9999.999 9999.999 -1.568 9999.999 RESID 14 (P): 9999.999 0.089 9999.999 -1.383 1.500 9999.999 RESID 15 (K): 9999.999 -0.597 9999.999 3.078 -0.854 9999.999 RESID 16 (K): 9999.999 0.501 9999.999 0.612 4.353 9999.999 RESID 17 (D): 9999.999 -0.449 9999.999 1.056 -0.949 9999.999 RESID 18 (Y): 9999.999 -1.025 9999.999 2.860 1.487 9999.999 RESID 19 (L): 9999.999 0.772 9999.999 -1.505 0.151 9999.999 RESID 20 (V): 9999.999 -0.265 9999.999 0.615 0.906 9999.999 RESID 21 (G): 9999.999 9999.999 9999.999 -1.442 9999.999 9999.999 RESID 22 (D): 9999.999 -0.266 9999.999 2.308 0.258 9999.999 RESID 23 (S): 9999.999 0.289 9999.999 -2.849 1.905 9999.999 RESID 24 (L): 9999.999 0.214 9999.999 0.413 -0.160 9999.999 RESID 25 (D): 9999.999 -0.127 9999.999 -0.211 -6.043 9999.999 RESID 26 (L): 9999.999 -0.804 9999.999 0.802 -4.905 9999.999 RESID 27 (S): 9999.999 -0.992 9999.999 9999.999 -1.721 9999.999 RESID 28 (E): 9999.999 -0.130 9999.999 -0.943 0.003 9999.999 RESID 29 (G): 9999.999 9999.999 9999.999 -2.469 9999.999 9999.999 RESID 30 (R): 9999.999 0.048 9999.999 0.175 0.493 9999.999 RESID 31 (F): 9999.999 0.398 9999.999 -0.935 -0.465 9999.999 RESID 32 (A): 9999.999 -0.195 9999.999 -0.252 0.973 9999.999 RESID 33 (V): 9999.999 -0.715 9999.999 1.336 -1.369 9999.999 RESID 34 (A): 9999.999 -0.117 9999.999 0.560 0.041 9999.999 RESID 35 (Y): 9999.999 0.404 9999.999 0.617 1.584 9999.999 RESID 36 (S): 9999.999 -0.606 9999.999 2.402 -0.431 9999.999 RESID 37 (N): 9999.999 0.033 9999.999 -1.880 -2.362 9999.999 RESID 38 (D): 9999.999 -0.439 9999.999 0.029 -4.436 9999.999 RESID 39 (T): 9999.999 -0.065 9999.999 -0.295 2.344 9999.999 RESID 40 (M): 9999.999 0.222 9999.999 0.123 1.330 9999.999 RESID 41 (E): 9999.999 -0.535 9999.999 -0.265 0.762 9999.999 RESID 42 (E): 9999.999 -0.456 9999.999 0.905 -1.788 9999.999 RESID 43 (H): 9999.999 -0.448 9999.999 -0.781 -0.610 9999.999 RESID 44 (S): 9999.999 0.166 9999.999 0.073 -1.365 9999.999 RESID 45 (F): 9999.999 0.330 9999.999 0.215 1.554 9999.999 RESID 46 (T): 9999.999 0.108 9999.999 -1.267 -1.606 9999.999 RESID 47 (D): 9999.999 -0.128 9999.999 1.467 0.260 9999.999 RESID 48 (E): 9999.999 0.129 9999.999 0.197 2.758 9999.999 RESID 49 (G): 9999.999 9999.999 9999.999 -1.073 9999.999 9999.999 RESID 50 (V): 9999.999 -0.087 9999.999 1.746 -1.099 9999.999 RESID 51 (E): 9999.999 -0.182 9999.999 0.052 1.183 9999.999 RESID 52 (I): 9999.999 0.270 9999.999 -1.780 -0.511 9999.999 RESID 53 (S): 9999.999 -0.082 9999.999 0.319 0.459 9999.999 RESID 54 (G): 9999.999 9999.999 9999.999 -0.810 9999.999 9999.999 RESID 55 (Y): 9999.999 -0.378 9999.999 1.817 -2.208 9999.999 RESID 56 (D): 9999.999 -0.567 9999.999 -0.817 -0.627 9999.999 RESID 57 (A): 9999.999 -0.523 9999.999 -2.437 0.238 9999.999 RESID 58 (Q): 9999.999 0.135 9999.999 -5.120 0.019 9999.999 RESID 59 (K): 9999.999 0.393 9999.999 -4.961 1.552 9999.999 RESID 60 (T): 9999.999 -0.431 9999.999 -2.851 2.382 9999.999 RESID 61 (G): 9999.999 9999.999 9999.999 -3.284 9999.999 9999.999 RESID 62 (R): 9999.999 0.595 9999.999 -1.127 1.991 9999.999 RESID 63 (Q): 9999.999 -0.154 9999.999 -0.105 1.547 9999.999 RESID 64 (T): 9999.999 -0.212 9999.999 -0.260 -0.029 9999.999 RESID 65 (L): 9999.999 -0.821 9999.999 -0.346 -5.301 9999.999 RESID 66 (T): 9999.999 -0.709 9999.999 0.204 -1.252 9999.999 RESID 67 (L): 9999.999 -0.034 9999.999 1.372 -0.857 9999.999 RESID 68 (H): 9999.999 -0.346 9999.999 -0.110 -2.177 9999.999 RESID 69 (Y): 9999.999 -0.520 9999.999 1.481 0.143 9999.999 RESID 70 (Q): 9999.999 -0.255 9999.999 -1.561 -1.268 9999.999 RESID 71 (G): 9999.999 9999.999 9999.999 -0.014 9999.999 9999.999 RESID 72 (H): 9999.999 -0.357 9999.999 0.897 -0.663 9999.999 RESID 73 (E): 9999.999 0.537 9999.999 -0.124 0.373 9999.999 RESID 74 (V): 9999.999 -0.272 9999.999 0.287 -1.220 9999.999 RESID 75 (S): 9999.999 0.704 9999.999 -0.083 1.910 9999.999 RESID 76 (F): 9999.999 -0.234 9999.999 -0.395 -3.830 9999.999 RESID 77 (D): 9999.999 -0.115 9999.999 0.643 -1.742 9999.999 RESID 78 (V): 9999.999 -0.019 9999.999 -0.459 0.408 9999.999 RESID 79 (L): 9999.999 -0.067 9999.999 0.259 -0.636 9999.999 RESID 80 (V): 9999.999 0.215 9999.999 1.069 -0.627 9999.999 RESID 81 (S): 9999.999 9999.999 9999.999 1.783 -1.008 9999.999 RESID 82 (P): 9999.999 0.105 9999.999 -1.948 0.170 9999.999 RESID 83 (K): 9999.999 -0.566 9999.999 1.309 -2.792 9999.999 RESID 84 (A): 9999.999 -0.590 9999.999 0.690 -3.438 9999.999 RESID 85 (A): 9999.999 -1.018 9999.999 1.471 -4.450 9999.999 RESID 86 (L): 9999.999 9999.999 9999.999 9999.999 9999.999 9999.999 RESID 87 (N): 9999.999 -0.924 9999.999 1.668 -0.322 9999.999 RESID 88 (D): 9999.999 -0.576 9999.999 2.069 -3.137 9999.999 RMS(OBS, PRED) for N (n=83): 4.63944 ppm Std.dev. of prediction error for HA: 0.462345 ppm Average of prediction error for HA: 0.185588 (> 3*0.462345/sqrt(n) ) RMS(OBS, PRED) for HA (n=91): 0.498587 ppm RMS(OBS, PRED) for C (n=0): -0 ppm RMS(OBS, PRED) for CA (n=84): 1.58873 ppm RMS(OBS, PRED) for CB (n=79): 1.94887 ppm RMS(OBS, PRED) for H (n=0): -0 ppm