For BMRB entry 19821: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.251 4.163 RESID 4 (L): HA 4.352 4.352 4.144 0.208 RESID 4 (L): CA 54.670 54.670 56.868 -2.198 RESID 4 (L): H 7.844 7.844 8.165 -0.321 RESID 5 (S): N 120.078 120.078 111.790 8.288 RESID 5 (S): HA 4.279 4.279 4.256 0.023 RESID 5 (S): CA 57.119 57.119 58.837 -1.718 RESID 5 (S): H 8.615 8.615 8.022 0.593 RESID 6 (L): N 124.468 124.468 119.178 5.290 RESID 6 (L): HA 3.923 3.923 4.661 -0.738 RESID 6 (L): CA 58.493 58.493 53.575 4.918 RESID 6 (L): H 8.719 8.719 7.372 1.347 RESID 7 (T): N 115.018 115.018 114.536 0.482 RESID 7 (T): HA 3.344 3.344 4.399 -1.055 RESID 7 (T): CA 68.469 68.469 61.325 7.144 RESID 7 (T): H 7.986 7.986 8.836 -0.850 RESID 8 (Q): N 120.628 120.628 120.569 0.059 RESID 8 (Q): HA 3.729 3.729 4.168 -0.439 RESID 8 (Q): CA 59.628 59.628 59.339 0.289 RESID 8 (Q): H 7.398 7.398 8.887 -1.489 RESID 9 (L): N 121.103 121.103 121.312 -0.209 RESID 9 (L): HA 3.959 3.959 4.003 -0.044 RESID 9 (L): CA 58.553 58.553 59.789 -1.236 RESID 9 (L): H 8.324 8.324 8.207 0.117 RESID 10 (I): N 119.788 119.788 122.233 -2.445 RESID 10 (I): HA 3.226 3.226 3.885 -0.659 RESID 10 (I): CA 66.319 66.319 64.772 1.548 RESID 10 (I): H 8.149 8.149 7.921 0.228 RESID 11 (L): N 119.842 119.842 120.660 -0.818 RESID 11 (L): HA 3.692 3.692 4.191 -0.499 RESID 11 (L): CA 58.911 58.911 58.219 0.692 RESID 11 (L): H 7.847 7.847 8.543 -0.696 RESID 12 (I): N 123.069 123.069 119.338 3.731 RESID 12 (I): HA 3.519 3.519 3.571 -0.052 RESID 12 (I): CA 65.243 65.243 65.485 -0.242 RESID 12 (I): H 8.323 8.323 7.781 0.542 RESID 13 (R): N 124.216 124.216 119.485 4.731 RESID 13 (R): HA 3.619 3.619 3.922 -0.303 RESID 13 (R): CA 57.717 57.717 59.449 -1.732 RESID 13 (R): H 7.796 7.796 7.877 -0.081 RESID 14 (L): N 118.657 118.657 118.895 -0.238 RESID 14 (L): HA 4.371 4.371 3.857 0.514 RESID 14 (L): CA 56.641 56.641 58.683 -2.042 RESID 14 (L): H 8.450 8.450 8.447 0.003 RESID 15 (S): N 116.873 116.873 115.785 1.088 RESID 15 (S): HA 3.949 3.949 3.899 0.050 RESID 15 (S): CA 61.540 61.540 60.407 1.133 RESID 15 (S): H 7.864 7.864 7.989 -0.125 RESID 16 (N): N 118.994 118.994 116.284 2.710 RESID 16 (N): HA 4.491 4.491 5.020 -0.529 RESID 16 (N): CA 55.626 55.626 54.753 0.873 RESID 16 (N): H 7.804 7.804 8.371 -0.567 RESID 17 (R): N 117.557 117.557 119.972 -2.415 RESID 17 (R): HA 4.297 4.297 4.060 0.237 RESID 17 (R): CA 54.610 54.610 58.857 -4.247 RESID 17 (R): H 8.343 8.343 8.086 0.257 RESID 18 (G): N 110.623 110.623 108.260 2.363 RESID 18 (G): CA 44.455 44.455 47.084 -2.630 RESID 18 (G): H 7.303 7.303 7.638 -0.335 RESID 19 (C): N 117.667 117.667 117.945 -0.278 RESID 19 (C): HA 4.902 4.902 4.734 0.168 RESID 19 (C): CA 58.254 58.254 57.279 0.975 RESID 19 (C): H 7.950 7.950 7.848 0.102 RESID 20 (Q): N 121.882 121.882 122.664 -0.782 RESID 20 (Q): HA 5.104 5.104 4.074 1.030 RESID 20 (Q): CA 53.714 53.714 57.853 -4.139 RESID 20 (Q): H 8.615 8.615 8.787 -0.172 RESID 21 (T): N 116.183 116.183 113.986 2.197 RESID 21 (T): HA 4.847 4.847 5.564 -0.717 RESID 21 (T): CA 60.763 60.763 60.044 0.719 RESID 21 (T): H 9.557 9.557 7.692 1.865 RESID 22 (L): N 123.325 123.325 128.246 -4.921 RESID 22 (L): HA 3.777 3.777 5.144 -1.367 RESID 22 (L): CA 59.270 59.270 52.553 6.717 RESID 22 (L): H 9.257 9.257 8.896 0.361 RESID 23 (E): N 120.097 120.097 117.852 2.245 RESID 23 (E): HA 3.923 3.923 4.566 -0.643 RESID 23 (E): CA 61.241 61.241 54.809 6.432 RESID 23 (E): H 9.030 9.030 9.347 -0.317 RESID 24 (E): N 122.438 122.438 121.941 0.497 RESID 24 (E): HA 3.912 3.912 4.049 -0.137 RESID 24 (E): CA 59.270 59.270 59.970 -0.700 RESID 24 (E): H 7.734 7.734 9.077 -1.343 RESID 25 (L): N 123.263 123.263 119.265 3.998 RESID 25 (L): HA 4.132 4.132 4.185 -0.053 RESID 25 (L): CA 58.314 58.314 58.000 0.314 RESID 25 (L): H 8.350 8.350 8.363 -0.013 RESID 26 (E): N 129.504 129.504 120.407 9.097 RESID 26 (E): HA 3.601 3.601 4.118 -0.517 RESID 26 (E): CA 60.942 60.942 59.190 1.752 RESID 26 (E): H 9.362 9.362 7.962 1.400 RESID 27 (E): N 121.392 121.392 118.499 2.893 RESID 27 (E): HA 3.857 3.857 4.082 -0.225 RESID 27 (E): CA 59.389 59.389 59.510 -0.121 RESID 27 (E): H 7.741 7.741 8.614 -0.873 RESID 28 (F): N 117.204 117.204 120.966 -3.762 RESID 28 (F): HA 4.297 4.297 4.168 0.129 RESID 28 (F): CA 60.823 60.823 61.271 -0.448 RESID 28 (F): H 7.392 7.392 8.375 -0.983 RESID 29 (T): N 107.601 107.601 112.676 -5.075 RESID 29 (T): HA 3.472 3.472 4.050 -0.578 RESID 29 (T): CA 63.989 63.989 64.277 -0.288 RESID 29 (T): H 8.220 8.220 7.835 0.386 RESID 30 (Q): N 116.862 116.862 118.056 -1.194 RESID 30 (Q): HA 3.729 3.729 4.144 -0.415 RESID 30 (Q): CA 57.478 57.478 58.629 -1.151 RESID 30 (Q): H 7.974 7.974 7.991 -0.017 RESID 31 (A): N 122.778 122.778 118.574 4.204 RESID 31 (A): HA 4.213 4.213 4.030 0.183 RESID 31 (A): CA 51.265 51.265 53.391 -2.126 RESID 31 (A): H 7.384 7.384 8.031 -0.647 RESID 32 (K): N 121.107 121.107 117.209 3.898 RESID 32 (K): HA 4.059 4.059 3.957 0.102 RESID 32 (K): CA 56.283 56.283 57.553 -1.270 RESID 32 (K): H 8.194 8.194 8.044 0.150 RESID 33 (R): N 126.754 126.754 119.070 7.684 RESID 33 (R): HA 4.269 4.269 4.508 -0.239 RESID 33 (R): CA 61.002 61.002 55.257 5.745 RESID 33 (R): H 8.690 8.690 7.747 0.943 RESID 34 (E): N 117.537 117.537 119.399 -1.862 RESID 34 (E): HA 3.857 3.857 4.279 -0.422 RESID 34 (E): CA 60.619 60.619 56.766 3.853 RESID 34 (E): H 9.236 9.236 8.539 0.697 RESID 35 (V): N 121.054 121.054 123.402 -2.348 RESID 35 (V): HA 3.674 3.674 3.708 -0.034 RESID 35 (V): CA 65.064 65.064 66.964 -1.900 RESID 35 (V): H 6.681 6.681 8.845 -2.164 RESID 36 (L): N 126.417 126.417 120.804 5.613 RESID 36 (L): HA 3.619 3.619 4.099 -0.480 RESID 36 (L): CA 58.792 58.792 57.797 0.995 RESID 36 (L): H 8.140 8.140 8.585 -0.445 RESID 37 (L): N 120.272 120.272 120.983 -0.711 RESID 37 (L): HA 3.766 3.766 3.914 -0.148 RESID 37 (L): CA 58.911 58.911 58.227 0.684 RESID 37 (L): H 8.492 8.492 7.965 0.527 RESID 38 (V): N 122.614 122.614 118.328 4.286 RESID 38 (V): HA 3.601 3.601 3.744 -0.143 RESID 38 (V): CA 66.916 66.916 65.225 1.691 RESID 38 (V): H 7.508 7.508 7.887 -0.379 RESID 39 (T): N 120.141 120.141 112.944 7.197 RESID 39 (T): HA 3.678 3.678 3.873 -0.195 RESID 39 (T): CA 67.812 67.812 65.168 2.644 RESID 39 (T): H 7.626 7.626 8.011 -0.385 RESID 40 (L): N 123.404 123.404 121.510 1.894 RESID 40 (L): HA 3.629 3.629 3.743 -0.114 RESID 40 (L): CA 58.433 58.433 59.699 -1.266 RESID 40 (L): H 8.644 8.644 7.984 0.660 RESID 41 (T): N 119.278 119.278 116.397 2.881 RESID 41 (T): HA 3.839 3.839 4.032 -0.193 RESID 41 (T): CA 67.573 67.573 67.485 0.088 RESID 41 (T): H 8.169 8.169 7.517 0.652 RESID 42 (R): N 124.625 124.625 120.531 4.094 RESID 42 (R): HA 4.004 4.004 3.857 0.147 RESID 42 (R): CA 59.867 59.867 59.213 0.654 RESID 42 (R): H 7.748 7.748 8.382 -0.634 RESID 43 (L): N 120.115 120.115 122.359 -2.244 RESID 43 (L): HA 3.894 3.894 4.121 -0.227 RESID 43 (L): CA 58.135 58.135 60.314 -2.179 RESID 43 (L): H 7.963 7.963 8.457 -0.494 RESID 44 (H): N 123.297 123.297 120.459 2.838 RESID 44 (H): HA 4.407 4.407 4.313 0.094 RESID 44 (H): CA 59.688 59.688 59.429 0.259 RESID 44 (H): H 8.454 8.454 7.916 0.538 RESID 45 (Q): N 124.648 124.648 117.605 7.043 RESID 45 (Q): HA 3.821 3.821 4.026 -0.205 RESID 45 (Q): CA 59.270 59.270 58.380 0.890 RESID 45 (Q): H 8.626 8.626 8.278 0.348 RESID 46 (R): N 117.047 117.047 121.245 -4.198 RESID 46 (R): HA 4.169 4.169 4.208 -0.039 RESID 46 (R): CA 56.641 56.641 59.461 -2.820 RESID 46 (R): H 7.628 7.628 8.251 -0.623 RESID 47 (G): N 109.401 109.401 108.127 1.274 RESID 47 (G): CA 46.128 46.128 47.573 -1.445 RESID 47 (G): H 7.763 7.763 8.433 -0.670 RESID 48 (V): N 118.932 118.932 115.817 3.115 RESID 48 (V): HA 3.801 3.801 4.083 -0.282 RESID 48 (V): CA 64.168 64.168 61.989 2.179 RESID 48 (V): H 7.787 7.787 7.336 0.451 RESID 49 (I): N 110.494 110.494 119.266 -8.772 RESID 49 (I): HA 5.214 5.214 3.452 1.762 RESID 49 (I): CA 58.075 58.075 61.719 -3.644 RESID 49 (I): H 6.766 6.766 7.407 -0.641 RESID 50 (Y): N 120.330 120.330 119.875 0.455 RESID 50 (Y): HA 4.884 4.884 4.534 0.350 RESID 50 (Y): CA 55.805 55.805 59.593 -3.788 RESID 50 (Y): H 9.025 9.025 8.328 0.697 RESID 51 (R): N 120.608 120.608 117.820 2.788 RESID 51 (R): HA 4.957 4.957 5.090 -0.133 RESID 51 (R): CA 53.834 53.834 54.843 -1.009 RESID 51 (R): H 8.511 8.511 7.172 1.339 RESID 52 (K): N 121.992 121.992 126.675 -4.683 RESID 52 (K): HA 4.371 4.371 4.964 -0.593 RESID 52 (K): CA 55.626 55.626 54.864 0.762 RESID 52 (K): H 8.324 8.324 9.557 -1.233 RESID 53 (W): N 121.803 121.803 120.022 1.781 RESID 53 (W): HA 4.996 4.996 5.436 -0.440 RESID 53 (W): CA 56.462 56.462 55.066 1.397 RESID 53 (W): H 8.457 8.457 8.737 -0.280 RESID 54 (R): N 127.059 127.059 122.791 4.268 RESID 54 (R): HA 4.462 4.462 4.583 -0.121 RESID 54 (R): CA 55.088 55.088 55.076 0.012 RESID 54 (R): H 9.555 9.555 8.251 1.304 RESID 55 (H): N 127.930 127.930 121.696 6.234 RESID 55 (H): HA 5.089 5.089 4.946 0.143 RESID 55 (H): CA 55.984 55.984 56.112 -0.128 RESID 55 (H): H 9.019 9.019 8.701 0.318 RESID 56 (F): N 125.912 125.912 123.293 2.619 RESID 56 (F): HA 4.627 4.627 5.121 -0.494 RESID 56 (F): CA 58.195 58.195 56.742 1.453 RESID 56 (F): H 8.707 8.707 9.100 -0.393 RESID 57 (S): N 124.434 124.434 124.001 0.433 RESID 57 (S): HA 3.727 3.727 4.559 -0.832 RESID 57 (S): CA 58.433 58.433 60.045 -1.612 RESID 57 (S): H 8.829 8.829 8.925 -0.096 RESID 58 (G): N 108.465 108.465 115.959 -7.494 RESID 58 (G): CA 45.769 45.769 45.403 0.367 RESID 58 (G): H 8.456 8.456 8.647 -0.191 RESID 59 (R): N 122.424 122.424 127.004 -4.580 RESID 59 (R): HA 4.381 4.381 3.751 0.630 RESID 59 (R): CA 54.849 54.849 56.342 -1.493 RESID 59 (R): H 7.803 7.803 8.877 -1.074 RESID 60 (K): N 121.613 121.613 116.887 4.726 RESID 60 (K): HA 5.041 5.041 4.059 0.982 RESID 60 (K): CA 55.122 55.122 56.038 -0.915 RESID 60 (K): H 7.912 7.912 7.997 -0.085 RESID 61 (Y): N 122.435 122.435 120.060 2.375 RESID 61 (Y): HA 4.902 4.902 4.607 0.295 RESID 61 (Y): CA 56.522 56.522 56.458 0.064 RESID 61 (Y): H 8.883 8.883 7.622 1.261 RESID 62 (R): N 127.580 127.580 123.524 4.056 RESID 62 (R): HA 3.766 3.766 4.753 -0.988 RESID 62 (R): CA 56.402 56.402 56.051 0.351 RESID 62 (R): H 9.197 9.197 8.410 0.787 RESID 63 (E): N 124.048 124.048 123.809 0.239 RESID 63 (E): HA 4.426 4.426 4.626 -0.200 RESID 63 (E): CA 53.834 53.834 54.929 -1.095 RESID 63 (E): H 8.525 8.525 9.314 -0.789 RESID 64 (Y): N 121.860 121.860 123.616 -1.756 RESID 64 (Y): HA 4.536 4.536 4.428 0.108 RESID 64 (Y): CA 57.358 57.358 56.978 0.380 RESID 64 (Y): H 8.578 8.578 8.696 -0.118 RESID 65 (C): N 119.180 119.180 122.876 -3.696 RESID 65 (C): HA 4.756 4.756 4.809 -0.053 RESID 65 (C): CA 53.177 53.177 56.877 -3.700 RESID 65 (C): H 8.313 8.313 8.340 -0.027 RESID 66 (L): N 125.298 125.298 119.834 5.464 RESID 66 (L): HA 4.151 4.151 5.322 -1.171 RESID 66 (L): CA 55.805 55.805 53.149 2.656 RESID 66 (L): H 8.917 8.917 8.885 0.032 RESID 67 (K): N 126.834 126.834 121.470 5.364 RESID 67 (K): HA 4.169 4.169 5.294 -1.125 RESID 67 (K): CA 57.478 57.478 54.297 3.180 RESID 67 (K): H 7.966 7.966 9.306 -1.340 RESID 68 (H): N 122.718 122.718 122.189 0.529 RESID 68 (H): HA 4.583 4.583 4.787 -0.204 RESID 68 (H): CA 55.566 55.566 55.819 -0.253 RESID 68 (H): H 8.648 8.648 8.284 0.364 RESID 69 (R): N 125.371 125.371 122.090 3.281 RESID 69 (R): HA 4.093 4.093 4.086 0.007 RESID 69 (R): CA 56.940 56.940 57.533 -0.593 RESID 69 (R): H 8.334 8.334 8.905 -0.571 RESID 70 (D): N 123.332 123.332 119.336 3.996 RESID 70 (D): HA 4.427 4.427 4.679 -0.252 RESID 70 (D): CA 54.908 54.908 52.587 2.321 RESID 70 (D): H 8.400 8.400 8.304 0.096 RESID 71 (E): N 123.365 123.365 125.586 -2.221 RESID 71 (E): HA 4.077 4.077 3.540 0.537 RESID 71 (E): CA 57.484 57.484 56.840 0.644 RESID 71 (E): H 8.300 8.300 8.453 -0.153 RESID 72 (L): N 123.444 123.444 126.014 -2.570 RESID 72 (L): HA 4.114 4.114 3.870 0.244 RESID 72 (L): CA 55.865 55.865 58.704 -2.839 RESID 72 (L): H 8.038 8.038 8.267 -0.229 RESID 73 (A): N 125.204 125.204 121.888 3.316 RESID 73 (A): HA 4.041 4.041 3.982 0.059 RESID 73 (A): CA 53.475 53.475 55.019 -1.544 RESID 73 (A): H 7.890 7.890 8.308 -0.418 RESID 74 (D): N 120.369 120.369 117.883 2.486 RESID 74 (D): HA 4.407 4.407 4.325 0.082 RESID 74 (D): CA 54.790 54.790 56.086 -1.296 RESID 74 (D): H 7.980 7.980 7.862 0.118 RESID 75 (L): N 123.629 123.629 121.342 2.287 RESID 75 (L): HA 3.978 3.978 4.361 -0.383 RESID 75 (L): CA 56.343 56.343 58.160 -1.817 RESID 75 (L): H 7.902 7.902 8.121 -0.219 RESID 76 (E): N 120.501 120.501 118.661 1.840 RESID 76 (E): HA 3.949 3.949 4.256 -0.307 RESID 76 (E): CA 57.239 57.239 59.227 -1.988 RESID 76 (E): H 7.994 7.994 7.875 0.119 RESID 77 (H): N 119.010 119.010 117.486 1.524 RESID 77 (H): HA 4.399 4.399 4.389 0.010 RESID 77 (H): CA 56.044 56.044 58.326 -2.282 RESID 77 (H): H 7.959 7.959 7.761 0.198 N HA C CA CB H RESID 5 (S): 8.288 0.023 ----- -1.718 ----- 0.593 RESID 6 (L): 5.290 -0.738 ----- 4.918 ----- 1.347 RESID 7 (T): 0.482 -1.055 ----- 7.144 ----- -0.850 RESID 8 (Q): 0.059 -0.439 ----- 0.289 ----- -1.489 RESID 9 (L): -0.209 -0.044 ----- -1.236 ----- 0.117 RESID 10 (I): -2.445 -0.659 ----- 1.548 ----- 0.228 RESID 11 (L): -0.818 -0.499 ----- 0.692 ----- -0.696 RESID 12 (I): 3.731 -0.052 ----- -0.242 ----- 0.542 RESID 13 (R): 4.731 -0.303 ----- -1.732 ----- -0.081 RESID 14 (L): -0.238 0.514 ----- -2.042 ----- 0.003 RESID 15 (S): 1.088 0.050 ----- 1.133 ----- -0.125 RESID 16 (N): 2.710 -0.529 ----- 0.873 ----- -0.567 RESID 17 (R): -2.415 0.237 ----- -4.247 ----- 0.257 RESID 18 (G): 2.363 ----- ----- -2.630 ----- -0.335 RESID 19 (C): -0.278 0.168 ----- 0.975 ----- 0.102 RESID 20 (Q): -0.782 1.030 ----- -4.139 ----- -0.172 RESID 21 (T): 2.197 -0.717 ----- 0.719 ----- 1.865 RESID 22 (L): -4.921 -1.367 ----- 6.717 ----- 0.361 RESID 23 (E): 2.245 -0.643 ----- 6.432 ----- -0.317 RESID 24 (E): 0.497 -0.137 ----- -0.700 ----- -1.343 RESID 25 (L): 3.998 -0.053 ----- 0.314 ----- -0.013 RESID 26 (E): 9.097 -0.517 ----- 1.752 ----- 1.400 RESID 27 (E): 2.893 -0.225 ----- -0.121 ----- -0.873 RESID 28 (F): -3.762 0.129 ----- -0.448 ----- -0.983 RESID 29 (T): -5.075 -0.578 ----- -0.288 ----- 0.386 RESID 30 (Q): -1.194 -0.415 ----- -1.151 ----- -0.017 RESID 31 (A): 4.204 0.183 ----- -2.126 ----- -0.647 RESID 32 (K): 3.898 0.102 ----- -1.270 ----- 0.150 RESID 33 (R): 7.684 -0.239 ----- 5.745 ----- 0.943 RESID 34 (E): -1.862 -0.422 ----- 3.853 ----- 0.697 RESID 35 (V): -2.348 -0.034 ----- -1.900 ----- -2.164 RESID 36 (L): 5.613 -0.480 ----- 0.995 ----- -0.445 RESID 37 (L): -0.711 -0.148 ----- 0.684 ----- 0.527 RESID 38 (V): 4.286 -0.143 ----- 1.691 ----- -0.379 RESID 39 (T): 7.197 -0.195 ----- 2.644 ----- -0.385 RESID 40 (L): 1.894 -0.114 ----- -1.266 ----- 0.660 RESID 41 (T): 2.881 -0.193 ----- 0.088 ----- 0.652 RESID 42 (R): 4.094 0.147 ----- 0.654 ----- -0.634 RESID 43 (L): -2.244 -0.227 ----- -2.179 ----- -0.494 RESID 44 (H): 2.838 0.094 ----- 0.259 ----- 0.538 RESID 45 (Q): 7.043 -0.205 ----- 0.890 ----- 0.348 RESID 46 (R): -4.198 -0.039 ----- -2.820 ----- -0.623 RESID 47 (G): 1.274 ----- ----- -1.445 ----- -0.670 RESID 48 (V): 3.115 -0.282 ----- 2.179 ----- 0.451 RESID 49 (I): -8.772 1.762 ----- -3.644 ----- -0.641 RESID 50 (Y): 0.455 0.350 ----- -3.788 ----- 0.697 RESID 51 (R): 2.788 -0.133 ----- -1.009 ----- 1.339 RESID 52 (K): -4.683 -0.593 ----- 0.762 ----- -1.233 RESID 53 (W): 1.781 -0.440 ----- 1.397 ----- -0.280 RESID 54 (R): 4.268 -0.121 ----- 0.012 ----- 1.304 RESID 55 (H): 6.234 0.143 ----- -0.128 ----- 0.318 RESID 56 (F): 2.619 -0.494 ----- 1.453 ----- -0.393 RESID 57 (S): 0.433 -0.832 ----- -1.612 ----- -0.096 RESID 58 (G): -7.494 ----- ----- 0.367 ----- -0.191 RESID 59 (R): -4.580 0.630 ----- -1.493 ----- -1.074 RESID 60 (K): 4.726 0.982 ----- -0.915 ----- -0.085 RESID 61 (Y): 2.375 0.295 ----- 0.064 ----- 1.261 RESID 62 (R): 4.056 -0.988 ----- 0.351 ----- 0.787 RESID 63 (E): 0.239 -0.200 ----- -1.095 ----- -0.789 RESID 64 (Y): -1.756 0.108 ----- 0.380 ----- -0.118 RESID 65 (C): -3.696 -0.053 ----- -3.700 ----- -0.027 RESID 66 (L): 5.464 -1.171 ----- 2.656 ----- 0.032 RESID 67 (K): 5.364 -1.125 ----- 3.180 ----- -1.340 RESID 68 (H): 0.529 -0.204 ----- -0.253 ----- 0.364 RESID 69 (R): 3.281 0.007 ----- -0.593 ----- -0.571 RESID 70 (D): 3.996 -0.252 ----- 2.321 ----- 0.096 RESID 71 (E): -2.221 0.537 ----- 0.644 ----- -0.153 RESID 72 (L): -2.570 0.244 ----- -2.839 ----- -0.229 RESID 73 (A): 3.316 0.059 ----- -1.544 ----- -0.418 RESID 74 (D): 2.486 0.082 ----- -1.296 ----- 0.118 RESID 75 (L): 2.287 -0.383 ----- -1.817 ----- -0.219 RESID 76 (E): 1.840 -0.307 ----- -1.988 ----- 0.119 RESID 77 (H): 1.524 0.010 ----- -2.282 ----- 0.198 DATA CS_STAT_INFO N RMS: 3.894 ppm Count: 74 Average Difference: -1.360 +/- 3.673 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 77 Average Difference: 0.147 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.398 ppm Count: 74 Average Difference: -0.012 +/- 2.415 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 74 Average Difference: 0.050 +/- 0.730 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.106 3.308 RESID 4 (L): HA 4.352 4.352 4.146 0.206 RESID 4 (L): CA 54.670 54.670 57.208 -2.538 RESID 4 (L): H 7.844 7.844 8.318 -0.474 RESID 5 (S): N 120.078 120.078 112.296 7.782 RESID 5 (S): HA 4.279 4.279 4.407 -0.128 RESID 5 (S): CA 57.119 57.119 59.271 -2.152 RESID 5 (S): H 8.615 8.615 8.034 0.581 RESID 6 (L): N 124.468 124.468 118.516 5.952 RESID 6 (L): HA 3.923 3.923 4.135 -0.212 RESID 6 (L): CA 58.493 58.493 56.011 2.482 RESID 6 (L): H 8.719 8.719 7.601 1.118 RESID 7 (T): N 115.018 115.018 112.870 2.148 RESID 7 (T): HA 3.344 3.344 4.266 -0.922 RESID 7 (T): CA 68.469 68.469 61.422 7.047 RESID 7 (T): H 7.986 7.986 7.807 0.179 RESID 8 (Q): N 120.628 120.628 127.653 -7.025 RESID 8 (Q): HA 3.729 3.729 4.117 -0.388 RESID 8 (Q): CA 59.628 59.628 58.898 0.730 RESID 8 (Q): H 7.398 7.398 8.978 -1.580 RESID 9 (L): N 121.103 121.103 119.179 1.924 RESID 9 (L): HA 3.959 3.959 3.985 -0.026 RESID 9 (L): CA 58.553 58.553 58.359 0.194 RESID 9 (L): H 8.324 8.324 7.876 0.448 RESID 10 (I): N 119.788 119.788 121.125 -1.337 RESID 10 (I): HA 3.226 3.226 3.942 -0.716 RESID 10 (I): CA 66.319 66.319 63.752 2.567 RESID 10 (I): H 8.149 8.149 7.809 0.340 RESID 11 (L): N 119.842 119.842 122.253 -2.411 RESID 11 (L): HA 3.692 3.692 4.176 -0.484 RESID 11 (L): CA 58.911 58.911 57.773 1.138 RESID 11 (L): H 7.847 7.847 8.191 -0.344 RESID 12 (I): N 123.069 123.069 119.176 3.893 RESID 12 (I): HA 3.519 3.519 3.535 -0.016 RESID 12 (I): CA 65.243 65.243 65.903 -0.660 RESID 12 (I): H 8.323 8.323 7.989 0.334 RESID 13 (R): N 124.216 124.216 118.626 5.590 RESID 13 (R): HA 3.619 3.619 3.926 -0.307 RESID 13 (R): CA 57.717 57.717 58.492 -0.776 RESID 13 (R): H 7.796 7.796 7.507 0.289 RESID 14 (L): N 118.657 118.657 120.033 -1.376 RESID 14 (L): HA 4.371 4.371 3.812 0.559 RESID 14 (L): CA 56.641 56.641 58.931 -2.290 RESID 14 (L): H 8.450 8.450 7.919 0.531 RESID 15 (S): N 116.873 116.873 115.283 1.590 RESID 15 (S): HA 3.949 3.949 3.817 0.132 RESID 15 (S): CA 61.540 61.540 60.106 1.434 RESID 15 (S): H 7.864 7.864 7.407 0.457 RESID 16 (N): N 118.994 118.994 116.684 2.310 RESID 16 (N): HA 4.491 4.491 4.979 -0.488 RESID 16 (N): CA 55.626 55.626 54.977 0.649 RESID 16 (N): H 7.804 7.804 8.092 -0.288 RESID 17 (R): N 117.557 117.557 119.992 -2.435 RESID 17 (R): HA 4.297 4.297 4.044 0.253 RESID 17 (R): CA 54.610 54.610 58.891 -4.281 RESID 17 (R): H 8.343 8.343 8.106 0.237 RESID 18 (G): N 110.623 110.623 108.383 2.240 RESID 18 (G): CA 44.455 44.455 47.126 -2.671 RESID 18 (G): H 7.303 7.303 7.492 -0.189 RESID 19 (C): N 117.667 117.667 117.915 -0.248 RESID 19 (C): HA 4.902 4.902 4.742 0.160 RESID 19 (C): CA 58.254 58.254 57.325 0.929 RESID 19 (C): H 7.950 7.950 8.022 -0.072 RESID 20 (Q): N 121.882 121.882 123.527 -1.645 RESID 20 (Q): HA 5.104 5.104 4.098 1.006 RESID 20 (Q): CA 53.714 53.714 57.846 -4.132 RESID 20 (Q): H 8.615 8.615 8.783 -0.168 RESID 21 (T): N 116.183 116.183 114.248 1.935 RESID 21 (T): HA 4.847 4.847 5.208 -0.361 RESID 21 (T): CA 60.763 60.763 59.757 1.006 RESID 21 (T): H 9.557 9.557 7.839 1.718 RESID 22 (L): N 123.325 123.325 128.797 -5.472 RESID 22 (L): HA 3.777 3.777 5.171 -1.394 RESID 22 (L): CA 59.270 59.270 52.279 6.991 RESID 22 (L): H 9.257 9.257 9.133 0.124 RESID 23 (E): N 120.097 120.097 117.893 2.204 RESID 23 (E): HA 3.923 3.923 4.486 -0.563 RESID 23 (E): CA 61.241 61.241 55.028 6.213 RESID 23 (E): H 9.030 9.030 9.288 -0.258 RESID 24 (E): N 122.438 122.438 122.720 -0.282 RESID 24 (E): HA 3.912 3.912 3.968 -0.056 RESID 24 (E): CA 59.270 59.270 60.298 -1.028 RESID 24 (E): H 7.734 7.734 8.932 -1.198 RESID 25 (L): N 123.263 123.263 118.876 4.387 RESID 25 (L): HA 4.132 4.132 3.979 0.153 RESID 25 (L): CA 58.314 58.314 58.085 0.229 RESID 25 (L): H 8.350 8.350 8.346 0.004 RESID 26 (E): N 129.504 129.504 120.318 9.186 RESID 26 (E): HA 3.601 3.601 4.097 -0.496 RESID 26 (E): CA 60.942 60.942 59.241 1.701 RESID 26 (E): H 9.362 9.362 7.881 1.481 RESID 27 (E): N 121.392 121.392 118.599 2.793 RESID 27 (E): HA 3.857 3.857 4.073 -0.216 RESID 27 (E): CA 59.389 59.389 59.309 0.080 RESID 27 (E): H 7.741 7.741 8.436 -0.695 RESID 28 (F): N 117.204 117.204 120.819 -3.615 RESID 28 (F): HA 4.297 4.297 4.173 0.124 RESID 28 (F): CA 60.823 60.823 61.149 -0.326 RESID 28 (F): H 7.392 7.392 8.353 -0.961 RESID 29 (T): N 107.601 107.601 113.403 -5.802 RESID 29 (T): HA 3.472 3.472 4.080 -0.608 RESID 29 (T): CA 63.989 63.989 64.489 -0.500 RESID 29 (T): H 8.220 8.220 7.913 0.307 RESID 30 (Q): N 116.862 116.862 120.400 -3.538 RESID 30 (Q): HA 3.729 3.729 4.109 -0.380 RESID 30 (Q): CA 57.478 57.478 58.525 -1.046 RESID 30 (Q): H 7.974 7.974 7.987 -0.013 RESID 31 (A): N 122.778 122.778 117.510 5.268 RESID 31 (A): HA 4.213 4.213 4.076 0.137 RESID 31 (A): CA 51.265 51.265 53.217 -1.952 RESID 31 (A): H 7.384 7.384 7.896 -0.512 RESID 32 (K): N 121.107 121.107 118.334 2.773 RESID 32 (K): HA 4.059 4.059 3.947 0.112 RESID 32 (K): CA 56.283 56.283 57.543 -1.260 RESID 32 (K): H 8.194 8.194 7.997 0.197 RESID 33 (R): N 126.754 126.754 118.778 7.976 RESID 33 (R): HA 4.269 4.269 4.491 -0.222 RESID 33 (R): CA 61.002 61.002 55.315 5.687 RESID 33 (R): H 8.690 8.690 7.695 0.995 RESID 34 (E): N 117.537 117.537 121.921 -4.384 RESID 34 (E): HA 3.857 3.857 4.156 -0.299 RESID 34 (E): CA 60.619 60.619 57.065 3.554 RESID 34 (E): H 9.236 9.236 8.683 0.553 RESID 35 (V): N 121.054 121.054 126.658 -5.604 RESID 35 (V): HA 3.674 3.674 3.602 0.072 RESID 35 (V): CA 65.064 65.064 66.755 -1.691 RESID 35 (V): H 6.681 6.681 8.944 -2.263 RESID 36 (L): N 126.417 126.417 120.169 6.248 RESID 36 (L): HA 3.619 3.619 4.111 -0.492 RESID 36 (L): CA 58.792 58.792 57.909 0.883 RESID 36 (L): H 8.140 8.140 8.495 -0.355 RESID 37 (L): N 120.272 120.272 120.387 -0.115 RESID 37 (L): HA 3.766 3.766 3.929 -0.163 RESID 37 (L): CA 58.911 58.911 57.843 1.067 RESID 37 (L): H 8.492 8.492 7.896 0.596 RESID 38 (V): N 122.614 122.614 120.915 1.699 RESID 38 (V): HA 3.601 3.601 3.835 -0.234 RESID 38 (V): CA 66.916 66.916 65.421 1.495 RESID 38 (V): H 7.508 7.508 8.473 -0.965 RESID 39 (T): N 120.141 120.141 111.717 8.424 RESID 39 (T): HA 3.678 3.678 3.793 -0.115 RESID 39 (T): CA 67.812 67.812 65.332 2.480 RESID 39 (T): H 7.626 7.626 8.125 -0.499 RESID 40 (L): N 123.404 123.404 120.958 2.446 RESID 40 (L): HA 3.629 3.629 3.791 -0.162 RESID 40 (L): CA 58.433 58.433 59.614 -1.181 RESID 40 (L): H 8.644 8.644 7.866 0.778 RESID 41 (T): N 119.278 119.278 114.229 5.049 RESID 41 (T): HA 3.839 3.839 4.064 -0.225 RESID 41 (T): CA 67.573 67.573 65.819 1.754 RESID 41 (T): H 8.169 8.169 8.072 0.097 RESID 42 (R): N 124.625 124.625 121.957 2.668 RESID 42 (R): HA 4.004 4.004 3.926 0.078 RESID 42 (R): CA 59.867 59.867 59.309 0.558 RESID 42 (R): H 7.748 7.748 8.251 -0.503 RESID 43 (L): N 120.115 120.115 122.450 -2.335 RESID 43 (L): HA 3.894 3.894 4.147 -0.253 RESID 43 (L): CA 58.135 58.135 60.367 -2.232 RESID 43 (L): H 7.963 7.963 8.324 -0.361 RESID 44 (H): N 123.297 123.297 120.562 2.735 RESID 44 (H): HA 4.407 4.407 4.295 0.112 RESID 44 (H): CA 59.688 59.688 59.793 -0.105 RESID 44 (H): H 8.454 8.454 8.077 0.377 RESID 45 (Q): N 124.648 124.648 117.930 6.718 RESID 45 (Q): HA 3.821 3.821 4.014 -0.193 RESID 45 (Q): CA 59.270 59.270 58.820 0.450 RESID 45 (Q): H 8.626 8.626 7.994 0.632 RESID 46 (R): N 117.047 117.047 120.746 -3.699 RESID 46 (R): HA 4.169 4.169 4.429 -0.260 RESID 46 (R): CA 56.641 56.641 59.454 -2.813 RESID 46 (R): H 7.628 7.628 8.323 -0.695 RESID 47 (G): N 109.401 109.401 106.470 2.931 RESID 47 (G): CA 46.128 46.128 46.977 -0.850 RESID 47 (G): H 7.763 7.763 8.300 -0.537 RESID 48 (V): N 118.932 118.932 119.076 -0.144 RESID 48 (V): HA 3.801 3.801 3.941 -0.140 RESID 48 (V): CA 64.168 64.168 63.301 0.867 RESID 48 (V): H 7.787 7.787 7.863 -0.076 RESID 49 (I): N 110.494 110.494 116.876 -6.382 RESID 49 (I): HA 5.214 5.214 3.905 1.309 RESID 49 (I): CA 58.075 58.075 61.105 -3.030 RESID 49 (I): H 6.766 6.766 7.781 -1.015 RESID 50 (Y): N 120.330 120.330 118.583 1.747 RESID 50 (Y): HA 4.884 4.884 4.708 0.176 RESID 50 (Y): CA 55.805 55.805 59.072 -3.267 RESID 50 (Y): H 9.025 9.025 8.287 0.738 RESID 51 (R): N 120.608 120.608 113.196 7.412 RESID 51 (R): HA 4.957 4.957 5.154 -0.197 RESID 51 (R): CA 53.834 53.834 53.696 0.138 RESID 51 (R): H 8.511 8.511 7.479 1.032 RESID 52 (K): N 121.992 121.992 122.049 -0.057 RESID 52 (K): HA 4.371 4.371 5.093 -0.722 RESID 52 (K): CA 55.626 55.626 55.077 0.549 RESID 52 (K): H 8.324 8.324 9.098 -0.774 RESID 53 (W): N 121.803 121.803 125.644 -3.841 RESID 53 (W): HA 4.996 4.996 5.368 -0.372 RESID 53 (W): CA 56.462 56.462 54.581 1.881 RESID 53 (W): H 8.457 8.457 7.877 0.580 RESID 54 (R): N 127.059 127.059 120.150 6.909 RESID 54 (R): HA 4.462 4.462 4.504 -0.042 RESID 54 (R): CA 55.088 55.088 54.425 0.663 RESID 54 (R): H 9.555 9.555 8.017 1.538 RESID 55 (H): N 127.930 127.930 118.647 9.283 RESID 55 (H): HA 5.089 5.089 5.102 -0.013 RESID 55 (H): CA 55.984 55.984 55.470 0.514 RESID 55 (H): H 9.019 9.019 8.554 0.465 RESID 56 (F): N 125.912 125.912 123.014 2.898 RESID 56 (F): HA 4.627 4.627 5.052 -0.425 RESID 56 (F): CA 58.195 58.195 56.874 1.321 RESID 56 (F): H 8.707 8.707 9.108 -0.401 RESID 57 (S): N 124.434 124.434 123.824 0.610 RESID 57 (S): HA 3.727 3.727 4.533 -0.806 RESID 57 (S): CA 58.433 58.433 59.938 -1.505 RESID 57 (S): H 8.829 8.829 8.885 -0.056 RESID 58 (G): N 108.465 108.465 116.699 -8.234 RESID 58 (G): CA 45.769 45.769 45.299 0.470 RESID 58 (G): H 8.456 8.456 8.549 -0.093 RESID 59 (R): N 122.424 122.424 127.521 -5.097 RESID 59 (R): HA 4.381 4.381 3.782 0.599 RESID 59 (R): CA 54.849 54.849 57.106 -2.257 RESID 59 (R): H 7.803 7.803 8.915 -1.112 RESID 60 (K): N 121.613 121.613 117.164 4.449 RESID 60 (K): HA 5.041 5.041 3.999 1.042 RESID 60 (K): CA 55.122 55.122 56.095 -0.973 RESID 60 (K): H 7.912 7.912 8.036 -0.124 RESID 61 (Y): N 122.435 122.435 120.500 1.935 RESID 61 (Y): HA 4.902 4.902 4.671 0.231 RESID 61 (Y): CA 56.522 56.522 55.674 0.848 RESID 61 (Y): H 8.883 8.883 7.676 1.207 RESID 62 (R): N 127.580 127.580 124.096 3.484 RESID 62 (R): HA 3.766 3.766 4.773 -1.007 RESID 62 (R): CA 56.402 56.402 56.037 0.365 RESID 62 (R): H 9.197 9.197 8.397 0.800 RESID 63 (E): N 124.048 124.048 123.896 0.152 RESID 63 (E): HA 4.426 4.426 4.659 -0.233 RESID 63 (E): CA 53.834 53.834 54.972 -1.138 RESID 63 (E): H 8.525 8.525 9.313 -0.788 RESID 64 (Y): N 121.860 121.860 123.218 -1.358 RESID 64 (Y): HA 4.536 4.536 4.595 -0.059 RESID 64 (Y): CA 57.358 57.358 57.040 0.318 RESID 64 (Y): H 8.578 8.578 8.711 -0.133 RESID 65 (C): N 119.180 119.180 123.510 -4.330 RESID 65 (C): HA 4.756 4.756 4.720 0.036 RESID 65 (C): CA 53.177 53.177 57.645 -4.468 RESID 65 (C): H 8.313 8.313 8.431 -0.118 RESID 66 (L): N 125.298 125.298 121.115 4.183 RESID 66 (L): HA 4.151 4.151 4.821 -0.670 RESID 66 (L): CA 55.805 55.805 53.564 2.241 RESID 66 (L): H 8.917 8.917 9.014 -0.097 RESID 67 (K): N 126.834 126.834 123.598 3.236 RESID 67 (K): HA 4.169 4.169 5.359 -1.190 RESID 67 (K): CA 57.478 57.478 52.980 4.498 RESID 67 (K): H 7.966 7.966 9.278 -1.312 RESID 68 (H): N 122.718 122.718 126.594 -3.876 RESID 68 (H): HA 4.583 4.583 4.433 0.150 RESID 68 (H): CA 55.566 55.566 57.579 -2.013 RESID 68 (H): H 8.648 8.648 8.726 -0.078 RESID 69 (R): N 125.371 125.371 127.102 -1.731 RESID 69 (R): HA 4.093 4.093 4.298 -0.205 RESID 69 (R): CA 56.940 56.940 56.986 -0.046 RESID 69 (R): H 8.334 8.334 8.518 -0.184 RESID 70 (D): N 123.332 123.332 120.123 3.209 RESID 70 (D): HA 4.427 4.427 4.858 -0.431 RESID 70 (D): CA 54.908 54.908 53.461 1.447 RESID 70 (D): H 8.400 8.400 8.275 0.125 RESID 71 (E): N 123.365 123.365 121.774 1.591 RESID 71 (E): HA 4.077 4.077 4.519 -0.442 RESID 71 (E): CA 57.484 57.484 56.799 0.685 RESID 71 (E): H 8.300 8.300 8.930 -0.630 RESID 72 (L): N 123.444 123.444 121.219 2.225 RESID 72 (L): HA 4.114 4.114 4.065 0.049 RESID 72 (L): CA 55.865 55.865 58.606 -2.741 RESID 72 (L): H 8.038 8.038 8.553 -0.515 RESID 73 (A): N 125.204 125.204 121.013 4.191 RESID 73 (A): HA 4.041 4.041 4.128 -0.087 RESID 73 (A): CA 53.475 53.475 54.041 -0.567 RESID 73 (A): H 7.890 7.890 8.191 -0.301 RESID 74 (D): N 120.369 120.369 120.599 -0.230 RESID 74 (D): HA 4.407 4.407 4.223 0.184 RESID 74 (D): CA 54.790 54.790 57.159 -2.369 RESID 74 (D): H 7.980 7.980 8.148 -0.168 RESID 75 (L): N 123.629 123.629 118.760 4.869 RESID 75 (L): HA 3.978 3.978 3.726 0.252 RESID 75 (L): CA 56.343 56.343 57.699 -1.356 RESID 75 (L): H 7.902 7.902 8.214 -0.312 RESID 76 (E): N 120.501 120.501 118.559 1.942 RESID 76 (E): HA 3.949 3.949 4.076 -0.127 RESID 76 (E): CA 57.239 57.239 58.961 -1.722 RESID 76 (E): H 7.994 7.994 7.469 0.525 RESID 77 (H): N 119.010 119.010 118.647 0.363 RESID 77 (H): HA 4.399 4.399 4.314 0.085 RESID 77 (H): CA 56.044 56.044 58.823 -2.779 RESID 77 (H): H 7.959 7.959 8.065 -0.106 N HA C CA CB H RESID 5 (S): 7.782 -0.128 ----- -2.152 ----- 0.581 RESID 6 (L): 5.952 -0.212 ----- 2.482 ----- 1.118 RESID 7 (T): 2.148 -0.922 ----- 7.047 ----- 0.179 RESID 8 (Q): -7.025 -0.388 ----- 0.730 ----- -1.580 RESID 9 (L): 1.924 -0.026 ----- 0.194 ----- 0.448 RESID 10 (I): -1.337 -0.716 ----- 2.567 ----- 0.340 RESID 11 (L): -2.411 -0.484 ----- 1.138 ----- -0.344 RESID 12 (I): 3.893 -0.016 ----- -0.660 ----- 0.334 RESID 13 (R): 5.590 -0.307 ----- -0.776 ----- 0.289 RESID 14 (L): -1.376 0.559 ----- -2.290 ----- 0.531 RESID 15 (S): 1.590 0.132 ----- 1.434 ----- 0.457 RESID 16 (N): 2.310 -0.488 ----- 0.649 ----- -0.288 RESID 17 (R): -2.435 0.253 ----- -4.281 ----- 0.237 RESID 18 (G): 2.240 ----- ----- -2.671 ----- -0.189 RESID 19 (C): -0.248 0.160 ----- 0.929 ----- -0.072 RESID 20 (Q): -1.645 1.006 ----- -4.132 ----- -0.168 RESID 21 (T): 1.935 -0.361 ----- 1.006 ----- 1.718 RESID 22 (L): -5.472 -1.394 ----- 6.991 ----- 0.124 RESID 23 (E): 2.204 -0.563 ----- 6.213 ----- -0.258 RESID 24 (E): -0.282 -0.056 ----- -1.028 ----- -1.198 RESID 25 (L): 4.387 0.153 ----- 0.229 ----- 0.004 RESID 26 (E): 9.186 -0.496 ----- 1.701 ----- 1.481 RESID 27 (E): 2.793 -0.216 ----- 0.080 ----- -0.695 RESID 28 (F): -3.615 0.124 ----- -0.326 ----- -0.961 RESID 29 (T): -5.802 -0.608 ----- -0.500 ----- 0.307 RESID 30 (Q): -3.538 -0.380 ----- -1.046 ----- -0.013 RESID 31 (A): 5.268 0.137 ----- -1.952 ----- -0.512 RESID 32 (K): 2.773 0.112 ----- -1.260 ----- 0.197 RESID 33 (R): 7.976 -0.222 ----- 5.687 ----- 0.995 RESID 34 (E): -4.384 -0.299 ----- 3.554 ----- 0.553 RESID 35 (V): -5.604 0.072 ----- -1.691 ----- -2.263 RESID 36 (L): 6.248 -0.492 ----- 0.883 ----- -0.355 RESID 37 (L): -0.115 -0.163 ----- 1.067 ----- 0.596 RESID 38 (V): 1.699 -0.234 ----- 1.495 ----- -0.965 RESID 39 (T): 8.424 -0.115 ----- 2.480 ----- -0.499 RESID 40 (L): 2.446 -0.162 ----- -1.181 ----- 0.778 RESID 41 (T): 5.049 -0.225 ----- 1.754 ----- 0.097 RESID 42 (R): 2.668 0.078 ----- 0.558 ----- -0.503 RESID 43 (L): -2.335 -0.253 ----- -2.232 ----- -0.361 RESID 44 (H): 2.735 0.112 ----- -0.105 ----- 0.377 RESID 45 (Q): 6.718 -0.193 ----- 0.450 ----- 0.632 RESID 46 (R): -3.699 -0.260 ----- -2.813 ----- -0.695 RESID 47 (G): 2.931 ----- ----- -0.850 ----- -0.537 RESID 48 (V): -0.144 -0.140 ----- 0.867 ----- -0.076 RESID 49 (I): -6.382 1.309 ----- -3.030 ----- -1.015 RESID 50 (Y): 1.747 0.176 ----- -3.267 ----- 0.738 RESID 51 (R): 7.412 -0.197 ----- 0.138 ----- 1.032 RESID 52 (K): -0.057 -0.722 ----- 0.549 ----- -0.774 RESID 53 (W): -3.841 -0.372 ----- 1.881 ----- 0.580 RESID 54 (R): 6.909 -0.042 ----- 0.663 ----- 1.538 RESID 55 (H): 9.283 -0.013 ----- 0.514 ----- 0.465 RESID 56 (F): 2.898 -0.425 ----- 1.321 ----- -0.401 RESID 57 (S): 0.610 -0.806 ----- -1.505 ----- -0.056 RESID 58 (G): -8.234 ----- ----- 0.470 ----- -0.093 RESID 59 (R): -5.097 0.599 ----- -2.257 ----- -1.112 RESID 60 (K): 4.449 1.042 ----- -0.973 ----- -0.124 RESID 61 (Y): 1.935 0.231 ----- 0.848 ----- 1.207 RESID 62 (R): 3.484 -1.007 ----- 0.365 ----- 0.800 RESID 63 (E): 0.152 -0.233 ----- -1.138 ----- -0.788 RESID 64 (Y): -1.358 -0.059 ----- 0.318 ----- -0.133 RESID 65 (C): -4.330 0.036 ----- -4.468 ----- -0.118 RESID 66 (L): 4.183 -0.670 ----- 2.241 ----- -0.097 RESID 67 (K): 3.236 -1.190 ----- 4.498 ----- -1.312 RESID 68 (H): -3.876 0.150 ----- -2.013 ----- -0.078 RESID 69 (R): -1.731 -0.205 ----- -0.046 ----- -0.184 RESID 70 (D): 3.209 -0.431 ----- 1.447 ----- 0.125 RESID 71 (E): 1.591 -0.442 ----- 0.685 ----- -0.630 RESID 72 (L): 2.225 0.049 ----- -2.741 ----- -0.515 RESID 73 (A): 4.191 -0.087 ----- -0.567 ----- -0.301 RESID 74 (D): -0.230 0.184 ----- -2.369 ----- -0.168 RESID 75 (L): 4.869 0.252 ----- -1.356 ----- -0.312 RESID 76 (E): 1.942 -0.127 ----- -1.722 ----- 0.525 RESID 77 (H): 0.363 0.085 ----- -2.779 ----- -0.106 DATA CS_STAT_INFO N RMS: 4.268 ppm Count: 74 Average Difference: -1.220 +/- 4.118 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 77 Average Difference: 0.141 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.380 ppm Count: 74 Average Difference: -0.046 +/- 2.396 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 74 Average Difference: 0.026 +/- 0.719 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.094 3.320 RESID 4 (L): HA 4.352 4.352 4.164 0.188 RESID 4 (L): CA 54.670 54.670 56.879 -2.209 RESID 4 (L): H 7.844 7.844 8.198 -0.354 RESID 5 (S): N 120.078 120.078 111.766 8.312 RESID 5 (S): HA 4.279 4.279 4.280 -0.001 RESID 5 (S): CA 57.119 57.119 58.665 -1.546 RESID 5 (S): H 8.615 8.615 8.057 0.558 RESID 6 (L): N 124.468 124.468 119.214 5.254 RESID 6 (L): HA 3.923 3.923 4.574 -0.651 RESID 6 (L): CA 58.493 58.493 53.646 4.847 RESID 6 (L): H 8.719 8.719 7.392 1.327 RESID 7 (T): N 115.018 115.018 114.440 0.578 RESID 7 (T): HA 3.344 3.344 4.402 -1.058 RESID 7 (T): CA 68.469 68.469 61.342 7.127 RESID 7 (T): H 7.986 7.986 8.871 -0.885 RESID 8 (Q): N 120.628 120.628 120.696 -0.068 RESID 8 (Q): HA 3.729 3.729 4.176 -0.447 RESID 8 (Q): CA 59.628 59.628 59.226 0.402 RESID 8 (Q): H 7.398 7.398 8.900 -1.502 RESID 9 (L): N 121.103 121.103 121.354 -0.251 RESID 9 (L): HA 3.959 3.959 3.966 -0.007 RESID 9 (L): CA 58.553 58.553 59.875 -1.322 RESID 9 (L): H 8.324 8.324 8.216 0.108 RESID 10 (I): N 119.788 119.788 122.230 -2.442 RESID 10 (I): HA 3.226 3.226 3.864 -0.638 RESID 10 (I): CA 66.319 66.319 64.806 1.513 RESID 10 (I): H 8.149 8.149 7.816 0.333 RESID 11 (L): N 119.842 119.842 120.493 -0.651 RESID 11 (L): HA 3.692 3.692 4.195 -0.503 RESID 11 (L): CA 58.911 58.911 58.098 0.813 RESID 11 (L): H 7.847 7.847 8.478 -0.631 RESID 12 (I): N 123.069 123.069 119.656 3.413 RESID 12 (I): HA 3.519 3.519 3.551 -0.032 RESID 12 (I): CA 65.243 65.243 65.584 -0.341 RESID 12 (I): H 8.323 8.323 7.904 0.419 RESID 13 (R): N 124.216 124.216 119.020 5.196 RESID 13 (R): HA 3.619 3.619 3.930 -0.311 RESID 13 (R): CA 57.717 57.717 59.189 -1.472 RESID 13 (R): H 7.796 7.796 7.823 -0.027 RESID 14 (L): N 118.657 118.657 119.832 -1.175 RESID 14 (L): HA 4.371 4.371 3.814 0.557 RESID 14 (L): CA 56.641 56.641 58.696 -2.055 RESID 14 (L): H 8.450 8.450 8.264 0.186 RESID 15 (S): N 116.873 116.873 115.598 1.275 RESID 15 (S): HA 3.949 3.949 3.780 0.169 RESID 15 (S): CA 61.540 61.540 60.164 1.376 RESID 15 (S): H 7.864 7.864 7.885 -0.021 RESID 16 (N): N 118.994 118.994 116.606 2.388 RESID 16 (N): HA 4.491 4.491 4.805 -0.314 RESID 16 (N): CA 55.626 55.626 55.392 0.234 RESID 16 (N): H 7.804 7.804 8.364 -0.560 RESID 17 (R): N 117.557 117.557 118.395 -0.838 RESID 17 (R): HA 4.297 4.297 4.045 0.252 RESID 17 (R): CA 54.610 54.610 58.312 -3.702 RESID 17 (R): H 8.343 8.343 7.478 0.865 RESID 18 (G): N 110.623 110.623 107.946 2.677 RESID 18 (G): CA 44.455 44.455 47.147 -2.692 RESID 18 (G): H 7.303 7.303 7.697 -0.394 RESID 19 (C): N 117.667 117.667 117.841 -0.174 RESID 19 (C): HA 4.902 4.902 4.732 0.170 RESID 19 (C): CA 58.254 58.254 57.265 0.989 RESID 19 (C): H 7.950 7.950 8.053 -0.103 RESID 20 (Q): N 121.882 121.882 121.855 0.027 RESID 20 (Q): HA 5.104 5.104 4.100 1.004 RESID 20 (Q): CA 53.714 53.714 57.476 -3.762 RESID 20 (Q): H 8.615 8.615 8.685 -0.070 RESID 21 (T): N 116.183 116.183 113.505 2.678 RESID 21 (T): HA 4.847 4.847 5.120 -0.273 RESID 21 (T): CA 60.763 60.763 60.334 0.429 RESID 21 (T): H 9.557 9.557 7.609 1.948 RESID 22 (L): N 123.325 123.325 125.012 -1.687 RESID 22 (L): HA 3.777 3.777 5.269 -1.492 RESID 22 (L): CA 59.270 59.270 52.702 6.568 RESID 22 (L): H 9.257 9.257 8.913 0.344 RESID 23 (E): N 120.097 120.097 117.982 2.115 RESID 23 (E): HA 3.923 3.923 4.600 -0.677 RESID 23 (E): CA 61.241 61.241 54.425 6.816 RESID 23 (E): H 9.030 9.030 9.358 -0.328 RESID 24 (E): N 122.438 122.438 121.783 0.655 RESID 24 (E): HA 3.912 3.912 4.051 -0.139 RESID 24 (E): CA 59.270 59.270 60.148 -0.878 RESID 24 (E): H 7.734 7.734 9.180 -1.446 RESID 25 (L): N 123.263 123.263 118.504 4.759 RESID 25 (L): HA 4.132 4.132 3.977 0.155 RESID 25 (L): CA 58.314 58.314 58.087 0.227 RESID 25 (L): H 8.350 8.350 8.360 -0.010 RESID 26 (E): N 129.504 129.504 119.966 9.538 RESID 26 (E): HA 3.601 3.601 4.278 -0.677 RESID 26 (E): CA 60.942 60.942 58.945 1.997 RESID 26 (E): H 9.362 9.362 7.793 1.569 RESID 27 (E): N 121.392 121.392 118.588 2.804 RESID 27 (E): HA 3.857 3.857 4.120 -0.263 RESID 27 (E): CA 59.389 59.389 59.312 0.077 RESID 27 (E): H 7.741 7.741 8.518 -0.777 RESID 28 (F): N 117.204 117.204 120.825 -3.621 RESID 28 (F): HA 4.297 4.297 4.187 0.110 RESID 28 (F): CA 60.823 60.823 61.107 -0.284 RESID 28 (F): H 7.392 7.392 8.244 -0.852 RESID 29 (T): N 107.601 107.601 113.113 -5.512 RESID 29 (T): HA 3.472 3.472 4.061 -0.589 RESID 29 (T): CA 63.989 63.989 64.553 -0.564 RESID 29 (T): H 8.220 8.220 7.621 0.599 RESID 30 (Q): N 116.862 116.862 118.254 -1.392 RESID 30 (Q): HA 3.729 3.729 4.215 -0.486 RESID 30 (Q): CA 57.478 57.478 58.684 -1.206 RESID 30 (Q): H 7.974 7.974 7.600 0.374 RESID 31 (A): N 122.778 122.778 118.982 3.796 RESID 31 (A): HA 4.213 4.213 4.018 0.195 RESID 31 (A): CA 51.265 51.265 53.338 -2.073 RESID 31 (A): H 7.384 7.384 8.050 -0.666 RESID 32 (K): N 121.107 121.107 117.300 3.807 RESID 32 (K): HA 4.059 4.059 3.971 0.088 RESID 32 (K): CA 56.283 56.283 57.528 -1.245 RESID 32 (K): H 8.194 8.194 8.129 0.065 RESID 33 (R): N 126.754 126.754 119.175 7.579 RESID 33 (R): HA 4.269 4.269 4.550 -0.281 RESID 33 (R): CA 61.002 61.002 54.925 6.077 RESID 33 (R): H 8.690 8.690 7.729 0.961 RESID 34 (E): N 117.537 117.537 119.639 -2.102 RESID 34 (E): HA 3.857 3.857 4.175 -0.318 RESID 34 (E): CA 60.619 60.619 57.015 3.604 RESID 34 (E): H 9.236 9.236 8.479 0.757 RESID 35 (V): N 121.054 121.054 125.192 -4.138 RESID 35 (V): HA 3.674 3.674 3.695 -0.021 RESID 35 (V): CA 65.064 65.064 66.672 -1.608 RESID 35 (V): H 6.681 6.681 8.923 -2.242 RESID 36 (L): N 126.417 126.417 121.439 4.978 RESID 36 (L): HA 3.619 3.619 4.119 -0.500 RESID 36 (L): CA 58.792 58.792 57.914 0.878 RESID 36 (L): H 8.140 8.140 8.393 -0.253 RESID 37 (L): N 120.272 120.272 120.360 -0.088 RESID 37 (L): HA 3.766 3.766 3.899 -0.133 RESID 37 (L): CA 58.911 58.911 58.107 0.804 RESID 37 (L): H 8.492 8.492 8.004 0.488 RESID 38 (V): N 122.614 122.614 118.310 4.304 RESID 38 (V): HA 3.601 3.601 3.753 -0.152 RESID 38 (V): CA 66.916 66.916 65.217 1.699 RESID 38 (V): H 7.508 7.508 8.183 -0.675 RESID 39 (T): N 120.141 120.141 113.862 6.279 RESID 39 (T): HA 3.678 3.678 3.955 -0.277 RESID 39 (T): CA 67.812 67.812 65.229 2.583 RESID 39 (T): H 7.626 7.626 8.139 -0.513 RESID 40 (L): N 123.404 123.404 120.340 3.064 RESID 40 (L): HA 3.629 3.629 3.701 -0.072 RESID 40 (L): CA 58.433 58.433 59.669 -1.236 RESID 40 (L): H 8.644 8.644 8.141 0.503 RESID 41 (T): N 119.278 119.278 116.698 2.580 RESID 41 (T): HA 3.839 3.839 3.989 -0.150 RESID 41 (T): CA 67.573 67.573 67.584 -0.011 RESID 41 (T): H 8.169 8.169 7.643 0.526 RESID 42 (R): N 124.625 124.625 120.501 4.124 RESID 42 (R): HA 4.004 4.004 3.758 0.246 RESID 42 (R): CA 59.867 59.867 59.206 0.661 RESID 42 (R): H 7.748 7.748 8.268 -0.520 RESID 43 (L): N 120.115 120.115 122.283 -2.168 RESID 43 (L): HA 3.894 3.894 4.093 -0.199 RESID 43 (L): CA 58.135 58.135 60.389 -2.254 RESID 43 (L): H 7.963 7.963 8.237 -0.274 RESID 44 (H): N 123.297 123.297 120.526 2.771 RESID 44 (H): HA 4.407 4.407 4.292 0.115 RESID 44 (H): CA 59.688 59.688 59.571 0.117 RESID 44 (H): H 8.454 8.454 7.997 0.457 RESID 45 (Q): N 124.648 124.648 118.217 6.431 RESID 45 (Q): HA 3.821 3.821 3.937 -0.116 RESID 45 (Q): CA 59.270 59.270 58.938 0.332 RESID 45 (Q): H 8.626 8.626 8.320 0.306 RESID 46 (R): N 117.047 117.047 120.462 -3.415 RESID 46 (R): HA 4.169 4.169 4.278 -0.109 RESID 46 (R): CA 56.641 56.641 59.073 -2.432 RESID 46 (R): H 7.628 7.628 8.344 -0.716 RESID 47 (G): N 109.401 109.401 106.839 2.562 RESID 47 (G): CA 46.128 46.128 47.289 -1.161 RESID 47 (G): H 7.763 7.763 8.029 -0.266 RESID 48 (V): N 118.932 118.932 117.210 1.722 RESID 48 (V): HA 3.801 3.801 4.003 -0.202 RESID 48 (V): CA 64.168 64.168 63.225 0.943 RESID 48 (V): H 7.787 7.787 7.558 0.229 RESID 49 (I): N 110.494 110.494 116.749 -6.255 RESID 49 (I): HA 5.214 5.214 3.705 1.509 RESID 49 (I): CA 58.075 58.075 61.216 -3.141 RESID 49 (I): H 6.766 6.766 7.199 -0.433 RESID 50 (Y): N 120.330 120.330 118.943 1.387 RESID 50 (Y): HA 4.884 4.884 4.398 0.486 RESID 50 (Y): CA 55.805 55.805 60.173 -4.368 RESID 50 (Y): H 9.025 9.025 8.267 0.758 RESID 51 (R): N 120.608 120.608 111.605 9.003 RESID 51 (R): HA 4.957 4.957 4.654 0.303 RESID 51 (R): CA 53.834 53.834 53.743 0.091 RESID 51 (R): H 8.511 8.511 7.165 1.346 RESID 52 (K): N 121.992 121.992 119.776 2.216 RESID 52 (K): HA 4.371 4.371 5.004 -0.633 RESID 52 (K): CA 55.626 55.626 54.775 0.851 RESID 52 (K): H 8.324 8.324 9.153 -0.829 RESID 53 (W): N 121.803 121.803 121.990 -0.187 RESID 53 (W): HA 4.996 4.996 4.757 0.239 RESID 53 (W): CA 56.462 56.462 56.518 -0.056 RESID 53 (W): H 8.457 8.457 8.538 -0.081 RESID 54 (R): N 127.059 127.059 123.854 3.205 RESID 54 (R): HA 4.462 4.462 4.634 -0.172 RESID 54 (R): CA 55.088 55.088 54.806 0.283 RESID 54 (R): H 9.555 9.555 8.494 1.061 RESID 55 (H): N 127.930 127.930 124.358 3.572 RESID 55 (H): HA 5.089 5.089 5.203 -0.114 RESID 55 (H): CA 55.984 55.984 55.176 0.808 RESID 55 (H): H 9.019 9.019 8.980 0.039 RESID 56 (F): N 125.912 125.912 125.467 0.445 RESID 56 (F): HA 4.627 4.627 4.917 -0.290 RESID 56 (F): CA 58.195 58.195 56.590 1.605 RESID 56 (F): H 8.707 8.707 8.838 -0.131 RESID 57 (S): N 124.434 124.434 124.157 0.277 RESID 57 (S): HA 3.727 3.727 4.515 -0.788 RESID 57 (S): CA 58.433 58.433 59.841 -1.408 RESID 57 (S): H 8.829 8.829 8.963 -0.134 RESID 58 (G): N 108.465 108.465 115.993 -7.528 RESID 58 (G): CA 45.769 45.769 45.392 0.377 RESID 58 (G): H 8.456 8.456 8.505 -0.049 RESID 59 (R): N 122.424 122.424 127.030 -4.606 RESID 59 (R): HA 4.381 4.381 3.745 0.636 RESID 59 (R): CA 54.849 54.849 56.324 -1.475 RESID 59 (R): H 7.803 7.803 8.820 -1.017 RESID 60 (K): N 121.613 121.613 117.054 4.559 RESID 60 (K): HA 5.041 5.041 3.973 1.068 RESID 60 (K): CA 55.122 55.122 56.077 -0.955 RESID 60 (K): H 7.912 7.912 7.954 -0.042 RESID 61 (Y): N 122.435 122.435 120.388 2.047 RESID 61 (Y): HA 4.902 4.902 4.619 0.283 RESID 61 (Y): CA 56.522 56.522 55.674 0.848 RESID 61 (Y): H 8.883 8.883 7.608 1.275 RESID 62 (R): N 127.580 127.580 124.995 2.585 RESID 62 (R): HA 3.766 3.766 4.650 -0.884 RESID 62 (R): CA 56.402 56.402 55.952 0.450 RESID 62 (R): H 9.197 9.197 8.436 0.761 RESID 63 (E): N 124.048 124.048 124.303 -0.255 RESID 63 (E): HA 4.426 4.426 4.495 -0.069 RESID 63 (E): CA 53.834 53.834 55.140 -1.306 RESID 63 (E): H 8.525 8.525 9.178 -0.653 RESID 64 (Y): N 121.860 121.860 124.223 -2.363 RESID 64 (Y): HA 4.536 4.536 4.485 0.051 RESID 64 (Y): CA 57.358 57.358 57.327 0.032 RESID 64 (Y): H 8.578 8.578 8.876 -0.298 RESID 65 (C): N 119.180 119.180 122.118 -2.938 RESID 65 (C): HA 4.756 4.756 4.706 0.050 RESID 65 (C): CA 53.177 53.177 57.096 -3.919 RESID 65 (C): H 8.313 8.313 8.413 -0.100 RESID 66 (L): N 125.298 125.298 119.322 5.976 RESID 66 (L): HA 4.151 4.151 5.295 -1.144 RESID 66 (L): CA 55.805 55.805 53.323 2.482 RESID 66 (L): H 8.917 8.917 8.805 0.112 RESID 67 (K): N 126.834 126.834 117.997 8.837 RESID 67 (K): HA 4.169 4.169 5.018 -0.849 RESID 67 (K): CA 57.478 57.478 53.637 3.841 RESID 67 (K): H 7.966 7.966 9.269 -1.303 RESID 68 (H): N 122.718 122.718 119.554 3.164 RESID 68 (H): HA 4.583 4.583 5.110 -0.527 RESID 68 (H): CA 55.566 55.566 55.067 0.499 RESID 68 (H): H 8.648 8.648 8.681 -0.033 RESID 69 (R): N 125.371 125.371 122.234 3.137 RESID 69 (R): HA 4.093 4.093 4.111 -0.018 RESID 69 (R): CA 56.940 56.940 57.253 -0.313 RESID 69 (R): H 8.334 8.334 8.779 -0.445 RESID 70 (D): N 123.332 123.332 119.255 4.077 RESID 70 (D): HA 4.427 4.427 4.787 -0.360 RESID 70 (D): CA 54.908 54.908 53.331 1.577 RESID 70 (D): H 8.400 8.400 8.254 0.146 RESID 71 (E): N 123.365 123.365 124.754 -1.389 RESID 71 (E): HA 4.077 4.077 4.001 0.076 RESID 71 (E): CA 57.484 57.484 60.827 -3.343 RESID 71 (E): H 8.300 8.300 8.632 -0.332 RESID 72 (L): N 123.444 123.444 119.250 4.194 RESID 72 (L): HA 4.114 4.114 4.090 0.024 RESID 72 (L): CA 55.865 55.865 58.333 -2.468 RESID 72 (L): H 8.038 8.038 8.477 -0.439 RESID 73 (A): N 125.204 125.204 122.738 2.466 RESID 73 (A): HA 4.041 4.041 4.018 0.023 RESID 73 (A): CA 53.475 53.475 54.641 -1.165 RESID 73 (A): H 7.890 7.890 8.143 -0.253 RESID 74 (D): N 120.369 120.369 120.191 0.178 RESID 74 (D): HA 4.407 4.407 4.307 0.100 RESID 74 (D): CA 54.790 54.790 57.203 -2.413 RESID 74 (D): H 7.980 7.980 8.535 -0.555 RESID 75 (L): N 123.629 123.629 119.731 3.898 RESID 75 (L): HA 3.978 3.978 3.920 0.058 RESID 75 (L): CA 56.343 56.343 57.544 -1.201 RESID 75 (L): H 7.902 7.902 8.322 -0.420 RESID 76 (E): N 120.501 120.501 119.012 1.489 RESID 76 (E): HA 3.949 3.949 4.087 -0.138 RESID 76 (E): CA 57.239 57.239 58.923 -1.684 RESID 76 (E): H 7.994 7.994 7.722 0.272 RESID 77 (H): N 119.010 119.010 117.297 1.713 RESID 77 (H): HA 4.399 4.399 4.342 0.057 RESID 77 (H): CA 56.044 56.044 58.323 -2.279 RESID 77 (H): H 7.959 7.959 8.021 -0.062 N HA C CA CB H RESID 5 (S): 8.312 -0.001 ----- -1.546 ----- 0.558 RESID 6 (L): 5.254 -0.651 ----- 4.847 ----- 1.327 RESID 7 (T): 0.578 -1.058 ----- 7.127 ----- -0.885 RESID 8 (Q): -0.068 -0.447 ----- 0.402 ----- -1.502 RESID 9 (L): -0.251 -0.007 ----- -1.322 ----- 0.108 RESID 10 (I): -2.442 -0.638 ----- 1.513 ----- 0.333 RESID 11 (L): -0.651 -0.503 ----- 0.813 ----- -0.631 RESID 12 (I): 3.413 -0.032 ----- -0.341 ----- 0.419 RESID 13 (R): 5.196 -0.311 ----- -1.472 ----- -0.027 RESID 14 (L): -1.175 0.557 ----- -2.055 ----- 0.186 RESID 15 (S): 1.275 0.169 ----- 1.376 ----- -0.021 RESID 16 (N): 2.388 -0.314 ----- 0.234 ----- -0.560 RESID 17 (R): -0.838 0.252 ----- -3.702 ----- 0.865 RESID 18 (G): 2.677 ----- ----- -2.692 ----- -0.394 RESID 19 (C): -0.174 0.170 ----- 0.989 ----- -0.103 RESID 20 (Q): 0.027 1.004 ----- -3.762 ----- -0.070 RESID 21 (T): 2.678 -0.273 ----- 0.429 ----- 1.948 RESID 22 (L): -1.687 -1.492 ----- 6.568 ----- 0.344 RESID 23 (E): 2.115 -0.677 ----- 6.816 ----- -0.328 RESID 24 (E): 0.655 -0.139 ----- -0.878 ----- -1.446 RESID 25 (L): 4.759 0.155 ----- 0.227 ----- -0.010 RESID 26 (E): 9.538 -0.677 ----- 1.997 ----- 1.569 RESID 27 (E): 2.804 -0.263 ----- 0.077 ----- -0.777 RESID 28 (F): -3.621 0.110 ----- -0.284 ----- -0.852 RESID 29 (T): -5.512 -0.589 ----- -0.564 ----- 0.599 RESID 30 (Q): -1.392 -0.486 ----- -1.206 ----- 0.374 RESID 31 (A): 3.796 0.195 ----- -2.073 ----- -0.666 RESID 32 (K): 3.807 0.088 ----- -1.245 ----- 0.065 RESID 33 (R): 7.579 -0.281 ----- 6.077 ----- 0.961 RESID 34 (E): -2.102 -0.318 ----- 3.604 ----- 0.757 RESID 35 (V): -4.138 -0.021 ----- -1.608 ----- -2.242 RESID 36 (L): 4.978 -0.500 ----- 0.878 ----- -0.253 RESID 37 (L): -0.088 -0.133 ----- 0.804 ----- 0.488 RESID 38 (V): 4.304 -0.152 ----- 1.699 ----- -0.675 RESID 39 (T): 6.279 -0.277 ----- 2.583 ----- -0.513 RESID 40 (L): 3.064 -0.072 ----- -1.236 ----- 0.503 RESID 41 (T): 2.580 -0.150 ----- -0.011 ----- 0.526 RESID 42 (R): 4.124 0.246 ----- 0.661 ----- -0.520 RESID 43 (L): -2.168 -0.199 ----- -2.254 ----- -0.274 RESID 44 (H): 2.771 0.115 ----- 0.117 ----- 0.457 RESID 45 (Q): 6.431 -0.116 ----- 0.332 ----- 0.306 RESID 46 (R): -3.415 -0.109 ----- -2.432 ----- -0.716 RESID 47 (G): 2.562 ----- ----- -1.161 ----- -0.266 RESID 48 (V): 1.722 -0.202 ----- 0.943 ----- 0.229 RESID 49 (I): -6.255 1.509 ----- -3.141 ----- -0.433 RESID 50 (Y): 1.387 0.486 ----- -4.368 ----- 0.758 RESID 51 (R): 9.003 0.303 ----- 0.091 ----- 1.346 RESID 52 (K): 2.216 -0.633 ----- 0.851 ----- -0.829 RESID 53 (W): -0.187 0.239 ----- -0.056 ----- -0.081 RESID 54 (R): 3.205 -0.172 ----- 0.283 ----- 1.061 RESID 55 (H): 3.572 -0.114 ----- 0.808 ----- 0.039 RESID 56 (F): 0.445 -0.290 ----- 1.605 ----- -0.131 RESID 57 (S): 0.277 -0.788 ----- -1.408 ----- -0.134 RESID 58 (G): -7.528 ----- ----- 0.377 ----- -0.049 RESID 59 (R): -4.606 0.636 ----- -1.475 ----- -1.017 RESID 60 (K): 4.559 1.068 ----- -0.955 ----- -0.042 RESID 61 (Y): 2.047 0.283 ----- 0.848 ----- 1.275 RESID 62 (R): 2.585 -0.884 ----- 0.450 ----- 0.761 RESID 63 (E): -0.255 -0.069 ----- -1.306 ----- -0.653 RESID 64 (Y): -2.363 0.051 ----- 0.032 ----- -0.298 RESID 65 (C): -2.938 0.050 ----- -3.919 ----- -0.100 RESID 66 (L): 5.976 -1.144 ----- 2.482 ----- 0.112 RESID 67 (K): 8.837 -0.849 ----- 3.841 ----- -1.303 RESID 68 (H): 3.164 -0.527 ----- 0.499 ----- -0.033 RESID 69 (R): 3.137 -0.018 ----- -0.313 ----- -0.445 RESID 70 (D): 4.077 -0.360 ----- 1.577 ----- 0.146 RESID 71 (E): -1.389 0.076 ----- -3.343 ----- -0.332 RESID 72 (L): 4.194 0.024 ----- -2.468 ----- -0.439 RESID 73 (A): 2.466 0.023 ----- -1.165 ----- -0.253 RESID 74 (D): 0.178 0.100 ----- -2.413 ----- -0.555 RESID 75 (L): 3.898 0.058 ----- -1.201 ----- -0.420 RESID 76 (E): 1.489 -0.138 ----- -1.684 ----- 0.272 RESID 77 (H): 1.713 0.057 ----- -2.279 ----- -0.062 DATA CS_STAT_INFO N RMS: 3.891 ppm Count: 74 Average Difference: -1.651 +/- 3.548 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 77 Average Difference: 0.118 +/- 0.479 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.399 ppm Count: 74 Average Difference: 0.009 +/- 2.415 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 74 Average Difference: 0.041 +/- 0.725 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.113 3.301 RESID 4 (L): HA 4.352 4.352 4.152 0.200 RESID 4 (L): CA 54.670 54.670 56.878 -2.208 RESID 4 (L): H 7.844 7.844 8.185 -0.341 RESID 5 (S): N 120.078 120.078 111.735 8.343 RESID 5 (S): HA 4.279 4.279 4.275 0.004 RESID 5 (S): CA 57.119 57.119 58.605 -1.486 RESID 5 (S): H 8.615 8.615 8.049 0.566 RESID 6 (L): N 124.468 124.468 119.437 5.031 RESID 6 (L): HA 3.923 3.923 4.572 -0.649 RESID 6 (L): CA 58.493 58.493 53.693 4.800 RESID 6 (L): H 8.719 8.719 7.374 1.345 RESID 7 (T): N 115.018 115.018 114.495 0.523 RESID 7 (T): HA 3.344 3.344 4.367 -1.023 RESID 7 (T): CA 68.469 68.469 61.393 7.076 RESID 7 (T): H 7.986 7.986 8.897 -0.911 RESID 8 (Q): N 120.628 120.628 120.566 0.062 RESID 8 (Q): HA 3.729 3.729 4.194 -0.465 RESID 8 (Q): CA 59.628 59.628 59.245 0.383 RESID 8 (Q): H 7.398 7.398 8.906 -1.508 RESID 9 (L): N 121.103 121.103 121.064 0.039 RESID 9 (L): HA 3.959 3.959 3.989 -0.030 RESID 9 (L): CA 58.553 58.553 59.907 -1.354 RESID 9 (L): H 8.324 8.324 8.162 0.162 RESID 10 (I): N 119.788 119.788 122.144 -2.356 RESID 10 (I): HA 3.226 3.226 3.877 -0.651 RESID 10 (I): CA 66.319 66.319 64.776 1.543 RESID 10 (I): H 8.149 8.149 7.834 0.315 RESID 11 (L): N 119.842 119.842 120.476 -0.634 RESID 11 (L): HA 3.692 3.692 4.164 -0.472 RESID 11 (L): CA 58.911 58.911 58.127 0.784 RESID 11 (L): H 7.847 7.847 8.491 -0.644 RESID 12 (I): N 123.069 123.069 119.374 3.695 RESID 12 (I): HA 3.519 3.519 3.566 -0.047 RESID 12 (I): CA 65.243 65.243 65.435 -0.192 RESID 12 (I): H 8.323 8.323 7.740 0.583 RESID 13 (R): N 124.216 124.216 119.500 4.716 RESID 13 (R): HA 3.619 3.619 3.888 -0.269 RESID 13 (R): CA 57.717 57.717 59.371 -1.654 RESID 13 (R): H 7.796 7.796 7.888 -0.092 RESID 14 (L): N 118.657 118.657 118.682 -0.025 RESID 14 (L): HA 4.371 4.371 3.833 0.538 RESID 14 (L): CA 56.641 56.641 58.632 -1.991 RESID 14 (L): H 8.450 8.450 8.286 0.164 RESID 15 (S): N 116.873 116.873 115.714 1.159 RESID 15 (S): HA 3.949 3.949 3.903 0.046 RESID 15 (S): CA 61.540 61.540 60.496 1.044 RESID 15 (S): H 7.864 7.864 7.908 -0.044 RESID 16 (N): N 118.994 118.994 114.123 4.871 RESID 16 (N): HA 4.491 4.491 4.842 -0.351 RESID 16 (N): CA 55.626 55.626 54.203 1.423 RESID 16 (N): H 7.804 7.804 8.125 -0.321 RESID 17 (R): N 117.557 117.557 119.338 -1.781 RESID 17 (R): HA 4.297 4.297 4.100 0.197 RESID 17 (R): CA 54.610 54.610 57.868 -3.258 RESID 17 (R): H 8.343 8.343 7.635 0.708 RESID 18 (G): N 110.623 110.623 106.931 3.692 RESID 18 (G): CA 44.455 44.455 45.747 -1.292 RESID 18 (G): H 7.303 7.303 7.688 -0.385 RESID 19 (C): N 117.667 117.667 117.835 -0.168 RESID 19 (C): HA 4.902 4.902 4.662 0.240 RESID 19 (C): CA 58.254 58.254 57.218 1.036 RESID 19 (C): H 7.950 7.950 7.635 0.315 RESID 20 (Q): N 121.882 121.882 121.169 0.713 RESID 20 (Q): HA 5.104 5.104 3.991 1.113 RESID 20 (Q): CA 53.714 53.714 57.609 -3.895 RESID 20 (Q): H 8.615 8.615 8.716 -0.101 RESID 21 (T): N 116.183 116.183 109.933 6.250 RESID 21 (T): HA 4.847 4.847 4.917 -0.070 RESID 21 (T): CA 60.763 60.763 60.549 0.214 RESID 21 (T): H 9.557 9.557 7.469 2.088 RESID 22 (L): N 123.325 123.325 121.002 2.323 RESID 22 (L): HA 3.777 3.777 5.011 -1.234 RESID 22 (L): CA 59.270 59.270 53.545 5.725 RESID 22 (L): H 9.257 9.257 8.965 0.292 RESID 23 (E): N 120.097 120.097 118.674 1.423 RESID 23 (E): HA 3.923 3.923 4.599 -0.676 RESID 23 (E): CA 61.241 61.241 55.089 6.152 RESID 23 (E): H 9.030 9.030 9.446 -0.416 RESID 24 (E): N 122.438 122.438 122.631 -0.193 RESID 24 (E): HA 3.912 3.912 3.995 -0.083 RESID 24 (E): CA 59.270 59.270 59.987 -0.717 RESID 24 (E): H 7.734 7.734 9.379 -1.645 RESID 25 (L): N 123.263 123.263 119.128 4.135 RESID 25 (L): HA 4.132 4.132 4.022 0.110 RESID 25 (L): CA 58.314 58.314 58.015 0.299 RESID 25 (L): H 8.350 8.350 8.374 -0.024 RESID 26 (E): N 129.504 129.504 120.377 9.127 RESID 26 (E): HA 3.601 3.601 4.098 -0.497 RESID 26 (E): CA 60.942 60.942 59.163 1.779 RESID 26 (E): H 9.362 9.362 7.959 1.403 RESID 27 (E): N 121.392 121.392 118.475 2.917 RESID 27 (E): HA 3.857 3.857 4.078 -0.221 RESID 27 (E): CA 59.389 59.389 59.510 -0.121 RESID 27 (E): H 7.741 7.741 8.552 -0.811 RESID 28 (F): N 117.204 117.204 120.980 -3.776 RESID 28 (F): HA 4.297 4.297 4.146 0.151 RESID 28 (F): CA 60.823 60.823 61.297 -0.474 RESID 28 (F): H 7.392 7.392 8.192 -0.800 RESID 29 (T): N 107.601 107.601 112.595 -4.994 RESID 29 (T): HA 3.472 3.472 4.040 -0.568 RESID 29 (T): CA 63.989 63.989 64.300 -0.311 RESID 29 (T): H 8.220 8.220 7.781 0.439 RESID 30 (Q): N 116.862 116.862 118.191 -1.329 RESID 30 (Q): HA 3.729 3.729 4.139 -0.410 RESID 30 (Q): CA 57.478 57.478 58.572 -1.094 RESID 30 (Q): H 7.974 7.974 8.113 -0.139 RESID 31 (A): N 122.778 122.778 118.807 3.971 RESID 31 (A): HA 4.213 4.213 3.940 0.273 RESID 31 (A): CA 51.265 51.265 53.127 -1.862 RESID 31 (A): H 7.384 7.384 8.023 -0.639 RESID 32 (K): N 121.107 121.107 118.178 2.929 RESID 32 (K): HA 4.059 4.059 3.924 0.135 RESID 32 (K): CA 56.283 56.283 57.569 -1.286 RESID 32 (K): H 8.194 8.194 7.946 0.248 RESID 33 (R): N 126.754 126.754 117.519 9.235 RESID 33 (R): HA 4.269 4.269 4.573 -0.304 RESID 33 (R): CA 61.002 61.002 54.687 6.316 RESID 33 (R): H 8.690 8.690 7.468 1.222 RESID 34 (E): N 117.537 117.537 120.667 -3.130 RESID 34 (E): HA 3.857 3.857 4.169 -0.312 RESID 34 (E): CA 60.619 60.619 56.707 3.912 RESID 34 (E): H 9.236 9.236 8.578 0.658 RESID 35 (V): N 121.054 121.054 127.287 -6.233 RESID 35 (V): HA 3.674 3.674 3.695 -0.021 RESID 35 (V): CA 65.064 65.064 66.559 -1.495 RESID 35 (V): H 6.681 6.681 8.911 -2.230 RESID 36 (L): N 126.417 126.417 119.913 6.504 RESID 36 (L): HA 3.619 3.619 4.075 -0.456 RESID 36 (L): CA 58.792 58.792 57.902 0.890 RESID 36 (L): H 8.140 8.140 8.681 -0.541 RESID 37 (L): N 120.272 120.272 121.169 -0.897 RESID 37 (L): HA 3.766 3.766 3.902 -0.136 RESID 37 (L): CA 58.911 58.911 58.266 0.645 RESID 37 (L): H 8.492 8.492 8.003 0.489 RESID 38 (V): N 122.614 122.614 118.861 3.753 RESID 38 (V): HA 3.601 3.601 3.678 -0.077 RESID 38 (V): CA 66.916 66.916 65.359 1.557 RESID 38 (V): H 7.508 7.508 7.819 -0.311 RESID 39 (T): N 120.141 120.141 113.477 6.664 RESID 39 (T): HA 3.678 3.678 3.921 -0.243 RESID 39 (T): CA 67.812 67.812 65.233 2.579 RESID 39 (T): H 7.626 7.626 7.928 -0.302 RESID 40 (L): N 123.404 123.404 120.336 3.068 RESID 40 (L): HA 3.629 3.629 3.715 -0.086 RESID 40 (L): CA 58.433 58.433 59.632 -1.198 RESID 40 (L): H 8.644 8.644 8.041 0.603 RESID 41 (T): N 119.278 119.278 116.892 2.386 RESID 41 (T): HA 3.839 3.839 4.013 -0.174 RESID 41 (T): CA 67.573 67.573 67.643 -0.070 RESID 41 (T): H 8.169 8.169 8.076 0.093 RESID 42 (R): N 124.625 124.625 120.558 4.067 RESID 42 (R): HA 4.004 4.004 3.857 0.147 RESID 42 (R): CA 59.867 59.867 59.286 0.581 RESID 42 (R): H 7.748 7.748 8.208 -0.460 RESID 43 (L): N 120.115 120.115 122.391 -2.276 RESID 43 (L): HA 3.894 3.894 4.111 -0.217 RESID 43 (L): CA 58.135 58.135 60.310 -2.175 RESID 43 (L): H 7.963 7.963 8.307 -0.344 RESID 44 (H): N 123.297 123.297 120.239 3.058 RESID 44 (H): HA 4.407 4.407 4.357 0.050 RESID 44 (H): CA 59.688 59.688 59.414 0.274 RESID 44 (H): H 8.454 8.454 8.176 0.278 RESID 45 (Q): N 124.648 124.648 117.817 6.831 RESID 45 (Q): HA 3.821 3.821 4.056 -0.235 RESID 45 (Q): CA 59.270 59.270 58.495 0.775 RESID 45 (Q): H 8.626 8.626 8.386 0.240 RESID 46 (R): N 117.047 117.047 121.057 -4.010 RESID 46 (R): HA 4.169 4.169 4.413 -0.244 RESID 46 (R): CA 56.641 56.641 59.528 -2.887 RESID 46 (R): H 7.628 7.628 8.311 -0.683 RESID 47 (G): N 109.401 109.401 108.503 0.898 RESID 47 (G): CA 46.128 46.128 47.736 -1.608 RESID 47 (G): H 7.763 7.763 8.153 -0.390 RESID 48 (V): N 118.932 118.932 116.148 2.784 RESID 48 (V): HA 3.801 3.801 4.214 -0.413 RESID 48 (V): CA 64.168 64.168 61.408 2.760 RESID 48 (V): H 7.787 7.787 7.410 0.377 RESID 49 (I): N 110.494 110.494 119.417 -8.923 RESID 49 (I): HA 5.214 5.214 3.757 1.457 RESID 49 (I): CA 58.075 58.075 62.121 -4.046 RESID 49 (I): H 6.766 6.766 7.761 -0.995 RESID 50 (Y): N 120.330 120.330 118.004 2.326 RESID 50 (Y): HA 4.884 4.884 4.553 0.331 RESID 50 (Y): CA 55.805 55.805 59.593 -3.788 RESID 50 (Y): H 9.025 9.025 8.267 0.758 RESID 51 (R): N 120.608 120.608 116.254 4.354 RESID 51 (R): HA 4.957 4.957 4.942 0.015 RESID 51 (R): CA 53.834 53.834 54.502 -0.668 RESID 51 (R): H 8.511 8.511 7.420 1.091 RESID 52 (K): N 121.992 121.992 124.196 -2.204 RESID 52 (K): HA 4.371 4.371 5.147 -0.776 RESID 52 (K): CA 55.626 55.626 53.583 2.043 RESID 52 (K): H 8.324 8.324 9.064 -0.740 RESID 53 (W): N 121.803 121.803 120.590 1.213 RESID 53 (W): HA 4.996 4.996 5.315 -0.319 RESID 53 (W): CA 56.462 56.462 55.395 1.067 RESID 53 (W): H 8.457 8.457 8.292 0.165 RESID 54 (R): N 127.059 127.059 118.869 8.190 RESID 54 (R): HA 4.462 4.462 4.630 -0.168 RESID 54 (R): CA 55.088 55.088 54.418 0.670 RESID 54 (R): H 9.555 9.555 8.569 0.986 RESID 55 (H): N 127.930 127.930 118.901 9.029 RESID 55 (H): HA 5.089 5.089 5.546 -0.457 RESID 55 (H): CA 55.984 55.984 54.948 1.036 RESID 55 (H): H 9.019 9.019 8.703 0.316 RESID 56 (F): N 125.912 125.912 120.511 5.401 RESID 56 (F): HA 4.627 4.627 4.904 -0.277 RESID 56 (F): CA 58.195 58.195 55.284 2.911 RESID 56 (F): H 8.707 8.707 8.936 -0.229 RESID 57 (S): N 124.434 124.434 118.081 6.353 RESID 57 (S): HA 3.727 3.727 5.146 -1.419 RESID 57 (S): CA 58.433 58.433 57.910 0.523 RESID 57 (S): H 8.829 8.829 8.499 0.330 RESID 58 (G): N 108.465 108.465 113.264 -4.799 RESID 58 (G): CA 45.769 45.769 44.322 1.446 RESID 58 (G): H 8.456 8.456 9.334 -0.878 RESID 59 (R): N 122.424 122.424 124.971 -2.547 RESID 59 (R): HA 4.381 4.381 4.021 0.360 RESID 59 (R): CA 54.849 54.849 56.714 -1.865 RESID 59 (R): H 7.803 7.803 9.462 -1.659 RESID 60 (K): N 121.613 121.613 116.341 5.272 RESID 60 (K): HA 5.041 5.041 3.992 1.049 RESID 60 (K): CA 55.122 55.122 56.279 -1.157 RESID 60 (K): H 7.912 7.912 8.389 -0.477 RESID 61 (Y): N 122.435 122.435 121.025 1.410 RESID 61 (Y): HA 4.902 4.902 4.743 0.159 RESID 61 (Y): CA 56.522 56.522 56.656 -0.134 RESID 61 (Y): H 8.883 8.883 7.867 1.016 RESID 62 (R): N 127.580 127.580 125.672 1.908 RESID 62 (R): HA 3.766 3.766 4.356 -0.590 RESID 62 (R): CA 56.402 56.402 56.494 -0.092 RESID 62 (R): H 9.197 9.197 8.661 0.536 RESID 63 (E): N 124.048 124.048 125.825 -1.777 RESID 63 (E): HA 4.426 4.426 4.568 -0.142 RESID 63 (E): CA 53.834 53.834 54.964 -1.130 RESID 63 (E): H 8.525 8.525 9.419 -0.894 RESID 64 (Y): N 121.860 121.860 122.595 -0.735 RESID 64 (Y): HA 4.536 4.536 5.035 -0.499 RESID 64 (Y): CA 57.358 57.358 56.675 0.683 RESID 64 (Y): H 8.578 8.578 8.844 -0.266 RESID 65 (C): N 119.180 119.180 124.044 -4.864 RESID 65 (C): HA 4.756 4.756 4.648 0.108 RESID 65 (C): CA 53.177 53.177 57.519 -4.341 RESID 65 (C): H 8.313 8.313 8.520 -0.207 RESID 66 (L): N 125.298 125.298 121.260 4.038 RESID 66 (L): HA 4.151 4.151 4.984 -0.833 RESID 66 (L): CA 55.805 55.805 53.294 2.510 RESID 66 (L): H 8.917 8.917 8.914 0.003 RESID 67 (K): N 126.834 126.834 120.793 6.041 RESID 67 (K): HA 4.169 4.169 4.533 -0.364 RESID 67 (K): CA 57.478 57.478 53.498 3.980 RESID 67 (K): H 7.966 7.966 8.827 -0.861 RESID 68 (H): N 122.718 122.718 126.223 -3.505 RESID 68 (H): HA 4.583 4.583 4.744 -0.161 RESID 68 (H): CA 55.566 55.566 56.205 -0.639 RESID 68 (H): H 8.648 8.648 8.842 -0.194 RESID 69 (R): N 125.371 125.371 128.905 -3.534 RESID 69 (R): HA 4.093 4.093 4.490 -0.397 RESID 69 (R): CA 56.940 56.940 57.211 -0.271 RESID 69 (R): H 8.334 8.334 8.599 -0.265 RESID 70 (D): N 123.332 123.332 124.618 -1.286 RESID 70 (D): HA 4.427 4.427 4.708 -0.281 RESID 70 (D): CA 54.908 54.908 53.973 0.935 RESID 70 (D): H 8.400 8.400 8.514 -0.114 RESID 71 (E): N 123.365 123.365 123.797 -0.432 RESID 71 (E): HA 4.077 4.077 4.105 -0.028 RESID 71 (E): CA 57.484 57.484 56.897 0.587 RESID 71 (E): H 8.300 8.300 8.245 0.055 RESID 72 (L): N 123.444 123.444 127.754 -4.310 RESID 72 (L): HA 4.114 4.114 4.116 -0.002 RESID 72 (L): CA 55.865 55.865 58.185 -2.320 RESID 72 (L): H 8.038 8.038 8.739 -0.701 RESID 73 (A): N 125.204 125.204 122.256 2.948 RESID 73 (A): HA 4.041 4.041 4.099 -0.058 RESID 73 (A): CA 53.475 53.475 55.019 -1.544 RESID 73 (A): H 7.890 7.890 8.348 -0.458 RESID 74 (D): N 120.369 120.369 118.771 1.598 RESID 74 (D): HA 4.407 4.407 4.427 -0.020 RESID 74 (D): CA 54.790 54.790 56.121 -1.331 RESID 74 (D): H 7.980 7.980 7.960 0.020 RESID 75 (L): N 123.629 123.629 121.284 2.345 RESID 75 (L): HA 3.978 3.978 4.332 -0.354 RESID 75 (L): CA 56.343 56.343 58.050 -1.706 RESID 75 (L): H 7.902 7.902 8.582 -0.680 RESID 76 (E): N 120.501 120.501 119.231 1.270 RESID 76 (E): HA 3.949 3.949 4.240 -0.291 RESID 76 (E): CA 57.239 57.239 59.172 -1.933 RESID 76 (E): H 7.994 7.994 7.972 0.022 RESID 77 (H): N 119.010 119.010 118.645 0.365 RESID 77 (H): HA 4.399 4.399 4.346 0.053 RESID 77 (H): CA 56.044 56.044 58.676 -2.632 RESID 77 (H): H 7.959 7.959 7.729 0.230 N HA C CA CB H RESID 5 (S): 8.343 0.004 ----- -1.486 ----- 0.566 RESID 6 (L): 5.031 -0.649 ----- 4.800 ----- 1.345 RESID 7 (T): 0.523 -1.023 ----- 7.076 ----- -0.911 RESID 8 (Q): 0.062 -0.465 ----- 0.383 ----- -1.508 RESID 9 (L): 0.039 -0.030 ----- -1.354 ----- 0.162 RESID 10 (I): -2.356 -0.651 ----- 1.543 ----- 0.315 RESID 11 (L): -0.634 -0.472 ----- 0.784 ----- -0.644 RESID 12 (I): 3.695 -0.047 ----- -0.192 ----- 0.583 RESID 13 (R): 4.716 -0.269 ----- -1.654 ----- -0.092 RESID 14 (L): -0.025 0.538 ----- -1.991 ----- 0.164 RESID 15 (S): 1.159 0.046 ----- 1.044 ----- -0.044 RESID 16 (N): 4.871 -0.351 ----- 1.423 ----- -0.321 RESID 17 (R): -1.781 0.197 ----- -3.258 ----- 0.708 RESID 18 (G): 3.692 ----- ----- -1.292 ----- -0.385 RESID 19 (C): -0.168 0.240 ----- 1.036 ----- 0.315 RESID 20 (Q): 0.713 1.113 ----- -3.895 ----- -0.101 RESID 21 (T): 6.250 -0.070 ----- 0.214 ----- 2.088 RESID 22 (L): 2.323 -1.234 ----- 5.725 ----- 0.292 RESID 23 (E): 1.423 -0.676 ----- 6.152 ----- -0.416 RESID 24 (E): -0.193 -0.083 ----- -0.717 ----- -1.645 RESID 25 (L): 4.135 0.110 ----- 0.299 ----- -0.024 RESID 26 (E): 9.127 -0.497 ----- 1.779 ----- 1.403 RESID 27 (E): 2.917 -0.221 ----- -0.121 ----- -0.811 RESID 28 (F): -3.776 0.151 ----- -0.474 ----- -0.800 RESID 29 (T): -4.994 -0.568 ----- -0.311 ----- 0.439 RESID 30 (Q): -1.329 -0.410 ----- -1.094 ----- -0.139 RESID 31 (A): 3.971 0.273 ----- -1.862 ----- -0.639 RESID 32 (K): 2.929 0.135 ----- -1.286 ----- 0.248 RESID 33 (R): 9.235 -0.304 ----- 6.316 ----- 1.222 RESID 34 (E): -3.130 -0.312 ----- 3.912 ----- 0.658 RESID 35 (V): -6.233 -0.021 ----- -1.495 ----- -2.230 RESID 36 (L): 6.504 -0.456 ----- 0.890 ----- -0.541 RESID 37 (L): -0.897 -0.136 ----- 0.645 ----- 0.489 RESID 38 (V): 3.753 -0.077 ----- 1.557 ----- -0.311 RESID 39 (T): 6.664 -0.243 ----- 2.579 ----- -0.302 RESID 40 (L): 3.068 -0.086 ----- -1.198 ----- 0.603 RESID 41 (T): 2.386 -0.174 ----- -0.070 ----- 0.093 RESID 42 (R): 4.067 0.147 ----- 0.581 ----- -0.460 RESID 43 (L): -2.276 -0.217 ----- -2.175 ----- -0.344 RESID 44 (H): 3.058 0.050 ----- 0.274 ----- 0.278 RESID 45 (Q): 6.831 -0.235 ----- 0.775 ----- 0.240 RESID 46 (R): -4.010 -0.244 ----- -2.887 ----- -0.683 RESID 47 (G): 0.898 ----- ----- -1.608 ----- -0.390 RESID 48 (V): 2.784 -0.413 ----- 2.760 ----- 0.377 RESID 49 (I): -8.923 1.457 ----- -4.046 ----- -0.995 RESID 50 (Y): 2.326 0.331 ----- -3.788 ----- 0.758 RESID 51 (R): 4.354 0.015 ----- -0.668 ----- 1.091 RESID 52 (K): -2.204 -0.776 ----- 2.043 ----- -0.740 RESID 53 (W): 1.213 -0.319 ----- 1.067 ----- 0.165 RESID 54 (R): 8.190 -0.168 ----- 0.670 ----- 0.986 RESID 55 (H): 9.029 -0.457 ----- 1.036 ----- 0.316 RESID 56 (F): 5.401 -0.277 ----- 2.911 ----- -0.229 RESID 57 (S): 6.353 -1.419 ----- 0.523 ----- 0.330 RESID 58 (G): -4.799 ----- ----- 1.446 ----- -0.878 RESID 59 (R): -2.547 0.360 ----- -1.865 ----- -1.659 RESID 60 (K): 5.272 1.049 ----- -1.157 ----- -0.477 RESID 61 (Y): 1.410 0.159 ----- -0.134 ----- 1.016 RESID 62 (R): 1.908 -0.590 ----- -0.092 ----- 0.536 RESID 63 (E): -1.777 -0.142 ----- -1.130 ----- -0.894 RESID 64 (Y): -0.735 -0.499 ----- 0.683 ----- -0.266 RESID 65 (C): -4.864 0.108 ----- -4.341 ----- -0.207 RESID 66 (L): 4.038 -0.833 ----- 2.510 ----- 0.003 RESID 67 (K): 6.041 -0.364 ----- 3.980 ----- -0.861 RESID 68 (H): -3.505 -0.161 ----- -0.639 ----- -0.194 RESID 69 (R): -3.534 -0.397 ----- -0.271 ----- -0.265 RESID 70 (D): -1.286 -0.281 ----- 0.935 ----- -0.114 RESID 71 (E): -0.432 -0.028 ----- 0.587 ----- 0.055 RESID 72 (L): -4.310 -0.002 ----- -2.320 ----- -0.701 RESID 73 (A): 2.948 -0.058 ----- -1.544 ----- -0.458 RESID 74 (D): 1.598 -0.020 ----- -1.331 ----- 0.020 RESID 75 (L): 2.345 -0.354 ----- -1.706 ----- -0.680 RESID 76 (E): 1.270 -0.291 ----- -1.933 ----- 0.022 RESID 77 (H): 0.365 0.053 ----- -2.632 ----- 0.230 DATA CS_STAT_INFO N RMS: 4.190 ppm Count: 74 Average Difference: -1.511 +/- 3.935 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 77 Average Difference: 0.154 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.380 ppm Count: 74 Average Difference: -0.118 +/- 2.394 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 74 Average Difference: 0.075 +/- 0.739 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.866 3.548 RESID 4 (L): HA 4.352 4.352 4.139 0.213 RESID 4 (L): CA 54.670 54.670 56.861 -2.191 RESID 4 (L): H 7.844 7.844 8.186 -0.342 RESID 5 (S): N 120.078 120.078 111.855 8.223 RESID 5 (S): HA 4.279 4.279 4.247 0.032 RESID 5 (S): CA 57.119 57.119 58.736 -1.617 RESID 5 (S): H 8.615 8.615 8.009 0.606 RESID 6 (L): N 124.468 124.468 119.506 4.962 RESID 6 (L): HA 3.923 3.923 4.510 -0.587 RESID 6 (L): CA 58.493 58.493 53.956 4.537 RESID 6 (L): H 8.719 8.719 7.426 1.293 RESID 7 (T): N 115.018 115.018 114.131 0.887 RESID 7 (T): HA 3.344 3.344 4.332 -0.988 RESID 7 (T): CA 68.469 68.469 61.569 6.900 RESID 7 (T): H 7.986 7.986 8.806 -0.820 RESID 8 (Q): N 120.628 120.628 121.442 -0.814 RESID 8 (Q): HA 3.729 3.729 4.146 -0.417 RESID 8 (Q): CA 59.628 59.628 59.478 0.150 RESID 8 (Q): H 7.398 7.398 8.882 -1.484 RESID 9 (L): N 121.103 121.103 121.127 -0.024 RESID 9 (L): HA 3.959 3.959 3.886 0.073 RESID 9 (L): CA 58.553 58.553 60.151 -1.598 RESID 9 (L): H 8.324 8.324 8.077 0.247 RESID 10 (I): N 119.788 119.788 122.038 -2.250 RESID 10 (I): HA 3.226 3.226 3.890 -0.664 RESID 10 (I): CA 66.319 66.319 64.745 1.574 RESID 10 (I): H 8.149 8.149 7.728 0.421 RESID 11 (L): N 119.842 119.842 120.787 -0.945 RESID 11 (L): HA 3.692 3.692 4.143 -0.451 RESID 11 (L): CA 58.911 58.911 58.178 0.733 RESID 11 (L): H 7.847 7.847 8.442 -0.595 RESID 12 (I): N 123.069 123.069 119.292 3.777 RESID 12 (I): HA 3.519 3.519 3.621 -0.102 RESID 12 (I): CA 65.243 65.243 65.572 -0.329 RESID 12 (I): H 8.323 8.323 8.110 0.213 RESID 13 (R): N 124.216 124.216 120.128 4.088 RESID 13 (R): HA 3.619 3.619 3.929 -0.310 RESID 13 (R): CA 57.717 57.717 59.613 -1.896 RESID 13 (R): H 7.796 7.796 7.966 -0.170 RESID 14 (L): N 118.657 118.657 119.177 -0.520 RESID 14 (L): HA 4.371 4.371 3.886 0.485 RESID 14 (L): CA 56.641 56.641 58.476 -1.835 RESID 14 (L): H 8.450 8.450 8.297 0.153 RESID 15 (S): N 116.873 116.873 115.353 1.520 RESID 15 (S): HA 3.949 3.949 4.022 -0.073 RESID 15 (S): CA 61.540 61.540 60.495 1.045 RESID 15 (S): H 7.864 7.864 7.866 -0.002 RESID 16 (N): N 118.994 118.994 115.159 3.835 RESID 16 (N): HA 4.491 4.491 4.677 -0.186 RESID 16 (N): CA 55.626 55.626 54.338 1.288 RESID 16 (N): H 7.804 7.804 8.117 -0.313 RESID 17 (R): N 117.557 117.557 119.443 -1.886 RESID 17 (R): HA 4.297 4.297 4.287 0.010 RESID 17 (R): CA 54.610 54.610 58.684 -4.074 RESID 17 (R): H 8.343 8.343 8.316 0.027 RESID 18 (G): N 110.623 110.623 109.878 0.745 RESID 18 (G): CA 44.455 44.455 46.114 -1.659 RESID 18 (G): H 7.303 7.303 7.912 -0.609 RESID 19 (C): N 117.667 117.667 115.403 2.264 RESID 19 (C): HA 4.902 4.902 4.613 0.289 RESID 19 (C): CA 58.254 58.254 58.856 -0.602 RESID 19 (C): H 7.950 7.950 7.614 0.336 RESID 20 (Q): N 121.882 121.882 118.595 3.287 RESID 20 (Q): HA 5.104 5.104 4.195 0.909 RESID 20 (Q): CA 53.714 53.714 56.307 -2.593 RESID 20 (Q): H 8.615 8.615 8.514 0.101 RESID 21 (T): N 116.183 116.183 115.988 0.195 RESID 21 (T): HA 4.847 4.847 5.437 -0.590 RESID 21 (T): CA 60.763 60.763 60.955 -0.192 RESID 21 (T): H 9.557 9.557 7.494 2.063 RESID 22 (L): N 123.325 123.325 126.298 -2.973 RESID 22 (L): HA 3.777 3.777 4.765 -0.988 RESID 22 (L): CA 59.270 59.270 52.556 6.714 RESID 22 (L): H 9.257 9.257 9.042 0.215 RESID 23 (E): N 120.097 120.097 117.432 2.665 RESID 23 (E): HA 3.923 3.923 4.671 -0.748 RESID 23 (E): CA 61.241 61.241 55.571 5.670 RESID 23 (E): H 9.030 9.030 8.469 0.561 RESID 24 (E): N 122.438 122.438 122.628 -0.190 RESID 24 (E): HA 3.912 3.912 4.093 -0.181 RESID 24 (E): CA 59.270 59.270 60.175 -0.905 RESID 24 (E): H 7.734 7.734 8.805 -1.071 RESID 25 (L): N 123.263 123.263 118.967 4.296 RESID 25 (L): HA 4.132 4.132 4.170 -0.038 RESID 25 (L): CA 58.314 58.314 57.800 0.513 RESID 25 (L): H 8.350 8.350 8.448 -0.098 RESID 26 (E): N 129.504 129.504 121.084 8.420 RESID 26 (E): HA 3.601 3.601 4.176 -0.575 RESID 26 (E): CA 60.942 60.942 58.837 2.105 RESID 26 (E): H 9.362 9.362 7.987 1.375 RESID 27 (E): N 121.392 121.392 118.529 2.863 RESID 27 (E): HA 3.857 3.857 4.070 -0.213 RESID 27 (E): CA 59.389 59.389 59.641 -0.252 RESID 27 (E): H 7.741 7.741 8.571 -0.830 RESID 28 (F): N 117.204 117.204 120.866 -3.662 RESID 28 (F): HA 4.297 4.297 4.140 0.157 RESID 28 (F): CA 60.823 60.823 61.313 -0.490 RESID 28 (F): H 7.392 7.392 8.367 -0.975 RESID 29 (T): N 107.601 107.601 112.953 -5.352 RESID 29 (T): HA 3.472 3.472 4.089 -0.617 RESID 29 (T): CA 63.989 63.989 64.365 -0.376 RESID 29 (T): H 8.220 8.220 7.926 0.294 RESID 30 (Q): N 116.862 116.862 119.646 -2.784 RESID 30 (Q): HA 3.729 3.729 4.069 -0.340 RESID 30 (Q): CA 57.478 57.478 59.072 -1.594 RESID 30 (Q): H 7.974 7.974 8.113 -0.139 RESID 31 (A): N 122.778 122.778 118.144 4.634 RESID 31 (A): HA 4.213 4.213 3.897 0.316 RESID 31 (A): CA 51.265 51.265 53.728 -2.463 RESID 31 (A): H 7.384 7.384 7.978 -0.594 RESID 32 (K): N 121.107 121.107 117.031 4.076 RESID 32 (K): HA 4.059 4.059 3.901 0.158 RESID 32 (K): CA 56.283 56.283 57.251 -0.968 RESID 32 (K): H 8.194 8.194 7.823 0.371 RESID 33 (R): N 126.754 126.754 118.721 8.033 RESID 33 (R): HA 4.269 4.269 4.424 -0.155 RESID 33 (R): CA 61.002 61.002 55.773 5.229 RESID 33 (R): H 8.690 8.690 7.675 1.015 RESID 34 (E): N 117.537 117.537 121.787 -4.250 RESID 34 (E): HA 3.857 3.857 4.172 -0.315 RESID 34 (E): CA 60.619 60.619 56.782 3.837 RESID 34 (E): H 9.236 9.236 8.703 0.533 RESID 35 (V): N 121.054 121.054 125.498 -4.444 RESID 35 (V): HA 3.674 3.674 3.693 -0.019 RESID 35 (V): CA 65.064 65.064 66.617 -1.553 RESID 35 (V): H 6.681 6.681 8.808 -2.127 RESID 36 (L): N 126.417 126.417 121.212 5.205 RESID 36 (L): HA 3.619 3.619 4.109 -0.490 RESID 36 (L): CA 58.792 58.792 57.947 0.845 RESID 36 (L): H 8.140 8.140 8.482 -0.342 RESID 37 (L): N 120.272 120.272 119.791 0.481 RESID 37 (L): HA 3.766 3.766 3.912 -0.146 RESID 37 (L): CA 58.911 58.911 58.199 0.712 RESID 37 (L): H 8.492 8.492 8.003 0.489 RESID 38 (V): N 122.614 122.614 120.065 2.549 RESID 38 (V): HA 3.601 3.601 3.762 -0.161 RESID 38 (V): CA 66.916 66.916 65.834 1.082 RESID 38 (V): H 7.508 7.508 8.323 -0.815 RESID 39 (T): N 120.141 120.141 111.996 8.145 RESID 39 (T): HA 3.678 3.678 3.850 -0.172 RESID 39 (T): CA 67.812 67.812 65.285 2.527 RESID 39 (T): H 7.626 7.626 7.843 -0.217 RESID 40 (L): N 123.404 123.404 121.523 1.881 RESID 40 (L): HA 3.629 3.629 3.792 -0.163 RESID 40 (L): CA 58.433 58.433 59.695 -1.262 RESID 40 (L): H 8.644 8.644 8.254 0.390 RESID 41 (T): N 119.278 119.278 116.802 2.476 RESID 41 (T): HA 3.839 3.839 4.025 -0.186 RESID 41 (T): CA 67.573 67.573 67.617 -0.044 RESID 41 (T): H 8.169 8.169 8.097 0.072 RESID 42 (R): N 124.625 124.625 120.594 4.031 RESID 42 (R): HA 4.004 4.004 3.864 0.140 RESID 42 (R): CA 59.867 59.867 59.218 0.649 RESID 42 (R): H 7.748 7.748 8.443 -0.695 RESID 43 (L): N 120.115 120.115 122.179 -2.064 RESID 43 (L): HA 3.894 3.894 4.109 -0.215 RESID 43 (L): CA 58.135 58.135 60.212 -2.077 RESID 43 (L): H 7.963 7.963 8.192 -0.229 RESID 44 (H): N 123.297 123.297 120.580 2.717 RESID 44 (H): HA 4.407 4.407 4.324 0.083 RESID 44 (H): CA 59.688 59.688 59.569 0.119 RESID 44 (H): H 8.454 8.454 8.137 0.317 RESID 45 (Q): N 124.648 124.648 117.466 7.182 RESID 45 (Q): HA 3.821 3.821 4.032 -0.211 RESID 45 (Q): CA 59.270 59.270 58.212 1.058 RESID 45 (Q): H 8.626 8.626 8.430 0.196 RESID 46 (R): N 117.047 117.047 121.030 -3.983 RESID 46 (R): HA 4.169 4.169 4.194 -0.025 RESID 46 (R): CA 56.641 56.641 59.325 -2.684 RESID 46 (R): H 7.628 7.628 8.078 -0.450 RESID 47 (G): N 109.401 109.401 107.222 2.179 RESID 47 (G): CA 46.128 46.128 47.329 -1.201 RESID 47 (G): H 7.763 7.763 8.156 -0.393 RESID 48 (V): N 118.932 118.932 116.503 2.429 RESID 48 (V): HA 3.801 3.801 3.982 -0.181 RESID 48 (V): CA 64.168 64.168 62.742 1.426 RESID 48 (V): H 7.787 7.787 7.713 0.074 RESID 49 (I): N 110.494 110.494 118.539 -8.045 RESID 49 (I): HA 5.214 5.214 3.535 1.679 RESID 49 (I): CA 58.075 58.075 61.491 -3.416 RESID 49 (I): H 6.766 6.766 7.327 -0.561 RESID 50 (Y): N 120.330 120.330 120.111 0.219 RESID 50 (Y): HA 4.884 4.884 4.664 0.220 RESID 50 (Y): CA 55.805 55.805 59.728 -3.923 RESID 50 (Y): H 9.025 9.025 8.294 0.731 RESID 51 (R): N 120.608 120.608 117.972 2.636 RESID 51 (R): HA 4.957 4.957 4.958 -0.001 RESID 51 (R): CA 53.834 53.834 52.874 0.960 RESID 51 (R): H 8.511 8.511 7.556 0.955 RESID 52 (K): N 121.992 121.992 127.319 -5.327 RESID 52 (K): HA 4.371 4.371 5.093 -0.722 RESID 52 (K): CA 55.626 55.626 54.533 1.093 RESID 52 (K): H 8.324 8.324 9.402 -1.078 RESID 53 (W): N 121.803 121.803 121.074 0.729 RESID 53 (W): HA 4.996 4.996 5.464 -0.468 RESID 53 (W): CA 56.462 56.462 55.162 1.300 RESID 53 (W): H 8.457 8.457 8.686 -0.229 RESID 54 (R): N 127.059 127.059 120.336 6.723 RESID 54 (R): HA 4.462 4.462 4.677 -0.215 RESID 54 (R): CA 55.088 55.088 55.235 -0.147 RESID 54 (R): H 9.555 9.555 8.695 0.860 RESID 55 (H): N 127.930 127.930 118.985 8.945 RESID 55 (H): HA 5.089 5.089 5.146 -0.057 RESID 55 (H): CA 55.984 55.984 54.605 1.379 RESID 55 (H): H 9.019 9.019 8.566 0.453 RESID 56 (F): N 125.912 125.912 123.833 2.079 RESID 56 (F): HA 4.627 4.627 4.908 -0.281 RESID 56 (F): CA 58.195 58.195 56.937 1.258 RESID 56 (F): H 8.707 8.707 8.726 -0.019 RESID 57 (S): N 124.434 124.434 120.089 4.345 RESID 57 (S): HA 3.727 3.727 5.759 -2.032 RESID 57 (S): CA 58.433 58.433 57.155 1.278 RESID 57 (S): H 8.829 8.829 8.686 0.143 RESID 58 (G): N 108.465 108.465 113.483 -5.018 RESID 58 (G): CA 45.769 45.769 45.279 0.490 RESID 58 (G): H 8.456 8.456 8.856 -0.400 RESID 59 (R): N 122.424 122.424 126.330 -3.906 RESID 59 (R): HA 4.381 4.381 3.687 0.694 RESID 59 (R): CA 54.849 54.849 56.283 -1.435 RESID 59 (R): H 7.803 7.803 8.868 -1.065 RESID 60 (K): N 121.613 121.613 116.642 4.971 RESID 60 (K): HA 5.041 5.041 4.002 1.039 RESID 60 (K): CA 55.122 55.122 56.346 -1.224 RESID 60 (K): H 7.912 7.912 8.305 -0.393 RESID 61 (Y): N 122.435 122.435 121.002 1.433 RESID 61 (Y): HA 4.902 4.902 4.683 0.219 RESID 61 (Y): CA 56.522 56.522 56.994 -0.472 RESID 61 (Y): H 8.883 8.883 7.939 0.944 RESID 62 (R): N 127.580 127.580 122.720 4.860 RESID 62 (R): HA 3.766 3.766 5.000 -1.234 RESID 62 (R): CA 56.402 56.402 55.748 0.653 RESID 62 (R): H 9.197 9.197 8.490 0.707 RESID 63 (E): N 124.048 124.048 124.584 -0.536 RESID 63 (E): HA 4.426 4.426 4.420 0.006 RESID 63 (E): CA 53.834 53.834 54.685 -0.851 RESID 63 (E): H 8.525 8.525 9.459 -0.934 RESID 64 (Y): N 121.860 121.860 126.327 -4.467 RESID 64 (Y): HA 4.536 4.536 4.020 0.516 RESID 64 (Y): CA 57.358 57.358 57.673 -0.315 RESID 64 (Y): H 8.578 8.578 8.874 -0.296 RESID 65 (C): N 119.180 119.180 124.686 -5.506 RESID 65 (C): HA 4.756 4.756 5.183 -0.427 RESID 65 (C): CA 53.177 53.177 57.506 -4.329 RESID 65 (C): H 8.313 8.313 8.350 -0.037 RESID 66 (L): N 125.298 125.298 121.033 4.265 RESID 66 (L): HA 4.151 4.151 5.342 -1.191 RESID 66 (L): CA 55.805 55.805 53.255 2.550 RESID 66 (L): H 8.917 8.917 9.246 -0.329 RESID 67 (K): N 126.834 126.834 121.238 5.596 RESID 67 (K): HA 4.169 4.169 5.199 -1.030 RESID 67 (K): CA 57.478 57.478 53.332 4.146 RESID 67 (K): H 7.966 7.966 9.367 -1.401 RESID 68 (H): N 122.718 122.718 125.379 -2.661 RESID 68 (H): HA 4.583 4.583 4.830 -0.247 RESID 68 (H): CA 55.566 55.566 56.802 -1.236 RESID 68 (H): H 8.648 8.648 8.518 0.130 RESID 69 (R): N 125.371 125.371 126.007 -0.636 RESID 69 (R): HA 4.093 4.093 4.074 0.019 RESID 69 (R): CA 56.940 56.940 58.896 -1.956 RESID 69 (R): H 8.334 8.334 8.481 -0.147 RESID 70 (D): N 123.332 123.332 119.408 3.924 RESID 70 (D): HA 4.427 4.427 4.510 -0.083 RESID 70 (D): CA 54.908 54.908 54.560 0.348 RESID 70 (D): H 8.400 8.400 8.269 0.131 RESID 71 (E): N 123.365 123.365 126.472 -3.107 RESID 71 (E): HA 4.077 4.077 3.950 0.127 RESID 71 (E): CA 57.484 57.484 57.304 0.180 RESID 71 (E): H 8.300 8.300 8.123 0.177 RESID 72 (L): N 123.444 123.444 127.754 -4.310 RESID 72 (L): HA 4.114 4.114 3.982 0.132 RESID 72 (L): CA 55.865 55.865 58.538 -2.674 RESID 72 (L): H 8.038 8.038 8.683 -0.645 RESID 73 (A): N 125.204 125.204 122.971 2.233 RESID 73 (A): HA 4.041 4.041 3.974 0.067 RESID 73 (A): CA 53.475 53.475 55.127 -1.652 RESID 73 (A): H 7.890 7.890 8.329 -0.439 RESID 74 (D): N 120.369 120.369 117.916 2.453 RESID 74 (D): HA 4.407 4.407 4.316 0.091 RESID 74 (D): CA 54.790 54.790 56.083 -1.293 RESID 74 (D): H 7.980 7.980 7.978 0.002 RESID 75 (L): N 123.629 123.629 121.071 2.558 RESID 75 (L): HA 3.978 3.978 3.968 0.010 RESID 75 (L): CA 56.343 56.343 57.610 -1.267 RESID 75 (L): H 7.902 7.902 8.243 -0.341 RESID 76 (E): N 120.501 120.501 118.697 1.804 RESID 76 (E): HA 3.949 3.949 4.054 -0.105 RESID 76 (E): CA 57.239 57.239 58.910 -1.671 RESID 76 (E): H 7.994 7.994 7.877 0.117 RESID 77 (H): N 119.010 119.010 117.841 1.169 RESID 77 (H): HA 4.399 4.399 4.313 0.086 RESID 77 (H): CA 56.044 56.044 58.501 -2.457 RESID 77 (H): H 7.959 7.959 7.683 0.276 N HA C CA CB H RESID 5 (S): 8.223 0.032 ----- -1.617 ----- 0.606 RESID 6 (L): 4.962 -0.587 ----- 4.537 ----- 1.293 RESID 7 (T): 0.887 -0.988 ----- 6.900 ----- -0.820 RESID 8 (Q): -0.814 -0.417 ----- 0.150 ----- -1.484 RESID 9 (L): -0.024 0.073 ----- -1.598 ----- 0.247 RESID 10 (I): -2.250 -0.664 ----- 1.574 ----- 0.421 RESID 11 (L): -0.945 -0.451 ----- 0.733 ----- -0.595 RESID 12 (I): 3.777 -0.102 ----- -0.329 ----- 0.213 RESID 13 (R): 4.088 -0.310 ----- -1.896 ----- -0.170 RESID 14 (L): -0.520 0.485 ----- -1.835 ----- 0.153 RESID 15 (S): 1.520 -0.073 ----- 1.045 ----- -0.002 RESID 16 (N): 3.835 -0.186 ----- 1.288 ----- -0.313 RESID 17 (R): -1.886 0.010 ----- -4.074 ----- 0.027 RESID 18 (G): 0.745 ----- ----- -1.659 ----- -0.609 RESID 19 (C): 2.264 0.289 ----- -0.602 ----- 0.336 RESID 20 (Q): 3.287 0.909 ----- -2.593 ----- 0.101 RESID 21 (T): 0.195 -0.590 ----- -0.192 ----- 2.063 RESID 22 (L): -2.973 -0.988 ----- 6.714 ----- 0.215 RESID 23 (E): 2.665 -0.748 ----- 5.670 ----- 0.561 RESID 24 (E): -0.190 -0.181 ----- -0.905 ----- -1.071 RESID 25 (L): 4.296 -0.038 ----- 0.513 ----- -0.098 RESID 26 (E): 8.420 -0.575 ----- 2.105 ----- 1.375 RESID 27 (E): 2.863 -0.213 ----- -0.252 ----- -0.830 RESID 28 (F): -3.662 0.157 ----- -0.490 ----- -0.975 RESID 29 (T): -5.352 -0.617 ----- -0.376 ----- 0.294 RESID 30 (Q): -2.784 -0.340 ----- -1.594 ----- -0.139 RESID 31 (A): 4.634 0.316 ----- -2.463 ----- -0.594 RESID 32 (K): 4.076 0.158 ----- -0.968 ----- 0.371 RESID 33 (R): 8.033 -0.155 ----- 5.229 ----- 1.015 RESID 34 (E): -4.250 -0.315 ----- 3.837 ----- 0.533 RESID 35 (V): -4.444 -0.019 ----- -1.553 ----- -2.127 RESID 36 (L): 5.205 -0.490 ----- 0.845 ----- -0.342 RESID 37 (L): 0.481 -0.146 ----- 0.712 ----- 0.489 RESID 38 (V): 2.549 -0.161 ----- 1.082 ----- -0.815 RESID 39 (T): 8.145 -0.172 ----- 2.527 ----- -0.217 RESID 40 (L): 1.881 -0.163 ----- -1.262 ----- 0.390 RESID 41 (T): 2.476 -0.186 ----- -0.044 ----- 0.072 RESID 42 (R): 4.031 0.140 ----- 0.649 ----- -0.695 RESID 43 (L): -2.064 -0.215 ----- -2.077 ----- -0.229 RESID 44 (H): 2.717 0.083 ----- 0.119 ----- 0.317 RESID 45 (Q): 7.182 -0.211 ----- 1.058 ----- 0.196 RESID 46 (R): -3.983 -0.025 ----- -2.684 ----- -0.450 RESID 47 (G): 2.179 ----- ----- -1.201 ----- -0.393 RESID 48 (V): 2.429 -0.181 ----- 1.426 ----- 0.074 RESID 49 (I): -8.045 1.679 ----- -3.416 ----- -0.561 RESID 50 (Y): 0.219 0.220 ----- -3.923 ----- 0.731 RESID 51 (R): 2.636 -0.001 ----- 0.960 ----- 0.955 RESID 52 (K): -5.327 -0.722 ----- 1.093 ----- -1.078 RESID 53 (W): 0.729 -0.468 ----- 1.300 ----- -0.229 RESID 54 (R): 6.723 -0.215 ----- -0.147 ----- 0.860 RESID 55 (H): 8.945 -0.057 ----- 1.379 ----- 0.453 RESID 56 (F): 2.079 -0.281 ----- 1.258 ----- -0.019 RESID 57 (S): 4.345 -2.032 ----- 1.278 ----- 0.143 RESID 58 (G): -5.018 ----- ----- 0.490 ----- -0.400 RESID 59 (R): -3.906 0.694 ----- -1.435 ----- -1.065 RESID 60 (K): 4.971 1.039 ----- -1.224 ----- -0.393 RESID 61 (Y): 1.433 0.219 ----- -0.472 ----- 0.944 RESID 62 (R): 4.860 -1.234 ----- 0.653 ----- 0.707 RESID 63 (E): -0.536 0.006 ----- -0.851 ----- -0.934 RESID 64 (Y): -4.467 0.516 ----- -0.315 ----- -0.296 RESID 65 (C): -5.506 -0.427 ----- -4.329 ----- -0.037 RESID 66 (L): 4.265 -1.191 ----- 2.550 ----- -0.329 RESID 67 (K): 5.596 -1.030 ----- 4.146 ----- -1.401 RESID 68 (H): -2.661 -0.247 ----- -1.236 ----- 0.130 RESID 69 (R): -0.636 0.019 ----- -1.956 ----- -0.147 RESID 70 (D): 3.924 -0.083 ----- 0.348 ----- 0.131 RESID 71 (E): -3.107 0.127 ----- 0.180 ----- 0.177 RESID 72 (L): -4.310 0.132 ----- -2.674 ----- -0.645 RESID 73 (A): 2.233 0.067 ----- -1.652 ----- -0.439 RESID 74 (D): 2.453 0.091 ----- -1.293 ----- 0.002 RESID 75 (L): 2.558 0.010 ----- -1.267 ----- -0.341 RESID 76 (E): 1.804 -0.105 ----- -1.671 ----- 0.117 RESID 77 (H): 1.169 0.086 ----- -2.457 ----- 0.276 DATA CS_STAT_INFO N RMS: 4.049 ppm Count: 74 Average Difference: -1.255 +/- 3.876 ppm DATA CS_STAT_INFO HA RMS: 0.537 ppm Count: 77 Average Difference: 0.155 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.304 ppm Count: 74 Average Difference: 0.006 +/- 2.320 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 74 Average Difference: 0.063 +/- 0.690 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.008 3.406 RESID 4 (L): HA 4.352 4.352 4.161 0.191 RESID 4 (L): CA 54.670 54.670 56.880 -2.210 RESID 4 (L): H 7.844 7.844 8.202 -0.358 RESID 5 (S): N 120.078 120.078 111.774 8.304 RESID 5 (S): HA 4.279 4.279 4.274 0.005 RESID 5 (S): CA 57.119 57.119 58.635 -1.516 RESID 5 (S): H 8.615 8.615 8.037 0.578 RESID 6 (L): N 124.468 124.468 119.341 5.127 RESID 6 (L): HA 3.923 3.923 4.544 -0.621 RESID 6 (L): CA 58.493 58.493 53.776 4.716 RESID 6 (L): H 8.719 8.719 7.416 1.303 RESID 7 (T): N 115.018 115.018 114.481 0.537 RESID 7 (T): HA 3.344 3.344 4.398 -1.054 RESID 7 (T): CA 68.469 68.469 61.430 7.039 RESID 7 (T): H 7.986 7.986 8.847 -0.861 RESID 8 (Q): N 120.628 120.628 120.605 0.023 RESID 8 (Q): HA 3.729 3.729 4.164 -0.435 RESID 8 (Q): CA 59.628 59.628 59.420 0.208 RESID 8 (Q): H 7.398 7.398 8.923 -1.525 RESID 9 (L): N 121.103 121.103 121.861 -0.758 RESID 9 (L): HA 3.959 3.959 3.910 0.049 RESID 9 (L): CA 58.553 58.553 59.799 -1.246 RESID 9 (L): H 8.324 8.324 8.065 0.259 RESID 10 (I): N 119.788 119.788 121.985 -2.197 RESID 10 (I): HA 3.226 3.226 3.860 -0.634 RESID 10 (I): CA 66.319 66.319 64.812 1.507 RESID 10 (I): H 8.149 8.149 7.859 0.290 RESID 11 (L): N 119.842 119.842 120.328 -0.486 RESID 11 (L): HA 3.692 3.692 4.157 -0.465 RESID 11 (L): CA 58.911 58.911 58.131 0.780 RESID 11 (L): H 7.847 7.847 8.324 -0.477 RESID 12 (I): N 123.069 123.069 119.287 3.782 RESID 12 (I): HA 3.519 3.519 3.580 -0.061 RESID 12 (I): CA 65.243 65.243 65.608 -0.365 RESID 12 (I): H 8.323 8.323 7.870 0.453 RESID 13 (R): N 124.216 124.216 119.110 5.106 RESID 13 (R): HA 3.619 3.619 3.948 -0.329 RESID 13 (R): CA 57.717 57.717 59.165 -1.448 RESID 13 (R): H 7.796 7.796 7.845 -0.049 RESID 14 (L): N 118.657 118.657 120.920 -2.263 RESID 14 (L): HA 4.371 4.371 3.891 0.480 RESID 14 (L): CA 56.641 56.641 58.616 -1.975 RESID 14 (L): H 8.450 8.450 8.425 0.025 RESID 15 (S): N 116.873 116.873 115.035 1.838 RESID 15 (S): HA 3.949 3.949 3.847 0.102 RESID 15 (S): CA 61.540 61.540 60.338 1.202 RESID 15 (S): H 7.864 7.864 7.662 0.202 RESID 16 (N): N 118.994 118.994 115.649 3.345 RESID 16 (N): HA 4.491 4.491 4.526 -0.035 RESID 16 (N): CA 55.626 55.626 55.537 0.089 RESID 16 (N): H 7.804 7.804 8.479 -0.675 RESID 17 (R): N 117.557 117.557 118.314 -0.757 RESID 17 (R): HA 4.297 4.297 4.232 0.065 RESID 17 (R): CA 54.610 54.610 58.580 -3.970 RESID 17 (R): H 8.343 8.343 8.180 0.163 RESID 18 (G): N 110.623 110.623 109.703 0.920 RESID 18 (G): CA 44.455 44.455 47.196 -2.741 RESID 18 (G): H 7.303 7.303 7.521 -0.218 RESID 19 (C): N 117.667 117.667 115.755 1.912 RESID 19 (C): HA 4.902 4.902 4.736 0.166 RESID 19 (C): CA 58.254 58.254 57.762 0.492 RESID 19 (C): H 7.950 7.950 7.945 0.005 RESID 20 (Q): N 121.882 121.882 120.184 1.698 RESID 20 (Q): HA 5.104 5.104 3.989 1.115 RESID 20 (Q): CA 53.714 53.714 56.915 -3.201 RESID 20 (Q): H 8.615 8.615 8.589 0.026 RESID 21 (T): N 116.183 116.183 117.395 -1.212 RESID 21 (T): HA 4.847 4.847 5.372 -0.525 RESID 21 (T): CA 60.763 60.763 60.791 -0.028 RESID 21 (T): H 9.557 9.557 7.877 1.680 RESID 22 (L): N 123.325 123.325 127.898 -4.573 RESID 22 (L): HA 3.777 3.777 5.099 -1.322 RESID 22 (L): CA 59.270 59.270 52.565 6.705 RESID 22 (L): H 9.257 9.257 9.110 0.147 RESID 23 (E): N 120.097 120.097 117.868 2.229 RESID 23 (E): HA 3.923 3.923 4.524 -0.601 RESID 23 (E): CA 61.241 61.241 55.224 6.018 RESID 23 (E): H 9.030 9.030 9.350 -0.320 RESID 24 (E): N 122.438 122.438 121.549 0.889 RESID 24 (E): HA 3.912 3.912 4.010 -0.098 RESID 24 (E): CA 59.270 59.270 60.246 -0.976 RESID 24 (E): H 7.734 7.734 9.349 -1.615 RESID 25 (L): N 123.263 123.263 120.270 2.993 RESID 25 (L): HA 4.132 4.132 3.958 0.174 RESID 25 (L): CA 58.314 58.314 58.399 -0.085 RESID 25 (L): H 8.350 8.350 8.619 -0.269 RESID 26 (E): N 129.504 129.504 119.474 10.030 RESID 26 (E): HA 3.601 3.601 4.119 -0.518 RESID 26 (E): CA 60.942 60.942 59.095 1.847 RESID 26 (E): H 9.362 9.362 7.903 1.459 RESID 27 (E): N 121.392 121.392 118.687 2.705 RESID 27 (E): HA 3.857 3.857 4.016 -0.159 RESID 27 (E): CA 59.389 59.389 59.699 -0.310 RESID 27 (E): H 7.741 7.741 8.557 -0.816 RESID 28 (F): N 117.204 117.204 120.771 -3.567 RESID 28 (F): HA 4.297 4.297 4.339 -0.042 RESID 28 (F): CA 60.823 60.823 61.103 -0.280 RESID 28 (F): H 7.392 7.392 8.327 -0.935 RESID 29 (T): N 107.601 107.601 112.467 -4.866 RESID 29 (T): HA 3.472 3.472 4.079 -0.607 RESID 29 (T): CA 63.989 63.989 64.515 -0.526 RESID 29 (T): H 8.220 8.220 7.900 0.320 RESID 30 (Q): N 116.862 116.862 117.926 -1.064 RESID 30 (Q): HA 3.729 3.729 4.241 -0.512 RESID 30 (Q): CA 57.478 57.478 58.555 -1.077 RESID 30 (Q): H 7.974 7.974 7.874 0.100 RESID 31 (A): N 122.778 122.778 119.504 3.274 RESID 31 (A): HA 4.213 4.213 3.942 0.271 RESID 31 (A): CA 51.265 51.265 54.389 -3.124 RESID 31 (A): H 7.384 7.384 8.313 -0.929 RESID 32 (K): N 121.107 121.107 114.973 6.134 RESID 32 (K): HA 4.059 4.059 3.885 0.174 RESID 32 (K): CA 56.283 56.283 57.676 -1.393 RESID 32 (K): H 8.194 8.194 7.843 0.351 RESID 33 (R): N 126.754 126.754 119.337 7.417 RESID 33 (R): HA 4.269 4.269 4.531 -0.262 RESID 33 (R): CA 61.002 61.002 54.942 6.060 RESID 33 (R): H 8.690 8.690 7.778 0.912 RESID 34 (E): N 117.537 117.537 122.523 -4.986 RESID 34 (E): HA 3.857 3.857 4.342 -0.485 RESID 34 (E): CA 60.619 60.619 56.858 3.761 RESID 34 (E): H 9.236 9.236 8.789 0.447 RESID 35 (V): N 121.054 121.054 125.789 -4.735 RESID 35 (V): HA 3.674 3.674 3.679 -0.005 RESID 35 (V): CA 65.064 65.064 65.851 -0.787 RESID 35 (V): H 6.681 6.681 9.163 -2.482 RESID 36 (L): N 126.417 126.417 120.955 5.462 RESID 36 (L): HA 3.619 3.619 4.094 -0.475 RESID 36 (L): CA 58.792 58.792 57.592 1.200 RESID 36 (L): H 8.140 8.140 8.397 -0.257 RESID 37 (L): N 120.272 120.272 120.846 -0.574 RESID 37 (L): HA 3.766 3.766 3.928 -0.162 RESID 37 (L): CA 58.911 58.911 58.112 0.799 RESID 37 (L): H 8.492 8.492 7.675 0.817 RESID 38 (V): N 122.614 122.614 118.633 3.981 RESID 38 (V): HA 3.601 3.601 3.708 -0.107 RESID 38 (V): CA 66.916 66.916 65.088 1.828 RESID 38 (V): H 7.508 7.508 8.086 -0.578 RESID 39 (T): N 120.141 120.141 113.392 6.749 RESID 39 (T): HA 3.678 3.678 3.965 -0.287 RESID 39 (T): CA 67.812 67.812 65.332 2.480 RESID 39 (T): H 7.626 7.626 8.121 -0.495 RESID 40 (L): N 123.404 123.404 119.127 4.277 RESID 40 (L): HA 3.629 3.629 3.741 -0.112 RESID 40 (L): CA 58.433 58.433 59.189 -0.756 RESID 40 (L): H 8.644 8.644 7.395 1.249 RESID 41 (T): N 119.278 119.278 116.239 3.039 RESID 41 (T): HA 3.839 3.839 4.043 -0.204 RESID 41 (T): CA 67.573 67.573 67.438 0.135 RESID 41 (T): H 8.169 8.169 7.457 0.713 RESID 42 (R): N 124.625 124.625 120.915 3.710 RESID 42 (R): HA 4.004 4.004 3.879 0.125 RESID 42 (R): CA 59.867 59.867 59.463 0.404 RESID 42 (R): H 7.748 7.748 8.712 -0.964 RESID 43 (L): N 120.115 120.115 122.109 -1.994 RESID 43 (L): HA 3.894 3.894 4.148 -0.254 RESID 43 (L): CA 58.135 58.135 60.338 -2.203 RESID 43 (L): H 7.963 7.963 8.459 -0.496 RESID 44 (H): N 123.297 123.297 120.887 2.410 RESID 44 (H): HA 4.407 4.407 4.345 0.062 RESID 44 (H): CA 59.688 59.688 59.568 0.120 RESID 44 (H): H 8.454 8.454 7.955 0.499 RESID 45 (Q): N 124.648 124.648 118.009 6.639 RESID 45 (Q): HA 3.821 3.821 4.027 -0.206 RESID 45 (Q): CA 59.270 59.270 58.714 0.556 RESID 45 (Q): H 8.626 8.626 8.475 0.151 RESID 46 (R): N 117.047 117.047 120.969 -3.922 RESID 46 (R): HA 4.169 4.169 4.456 -0.287 RESID 46 (R): CA 56.641 56.641 59.323 -2.682 RESID 46 (R): H 7.628 7.628 8.274 -0.646 RESID 47 (G): N 109.401 109.401 107.172 2.229 RESID 47 (G): CA 46.128 46.128 47.440 -1.312 RESID 47 (G): H 7.763 7.763 8.311 -0.548 RESID 48 (V): N 118.932 118.932 117.001 1.931 RESID 48 (V): HA 3.801 3.801 3.983 -0.182 RESID 48 (V): CA 64.168 64.168 63.202 0.966 RESID 48 (V): H 7.787 7.787 7.663 0.124 RESID 49 (I): N 110.494 110.494 116.871 -6.377 RESID 49 (I): HA 5.214 5.214 3.840 1.374 RESID 49 (I): CA 58.075 58.075 61.330 -3.255 RESID 49 (I): H 6.766 6.766 7.813 -1.047 RESID 50 (Y): N 120.330 120.330 117.389 2.941 RESID 50 (Y): HA 4.884 4.884 4.495 0.389 RESID 50 (Y): CA 55.805 55.805 59.059 -3.254 RESID 50 (Y): H 9.025 9.025 8.315 0.710 RESID 51 (R): N 120.608 120.608 117.369 3.239 RESID 51 (R): HA 4.957 4.957 4.760 0.197 RESID 51 (R): CA 53.834 53.834 54.834 -1.000 RESID 51 (R): H 8.511 8.511 7.446 1.065 RESID 52 (K): N 121.992 121.992 129.302 -7.310 RESID 52 (K): HA 4.371 4.371 4.883 -0.512 RESID 52 (K): CA 55.626 55.626 54.851 0.775 RESID 52 (K): H 8.324 8.324 9.333 -1.009 RESID 53 (W): N 121.803 121.803 126.051 -4.248 RESID 53 (W): HA 4.996 4.996 5.397 -0.401 RESID 53 (W): CA 56.462 56.462 54.513 1.949 RESID 53 (W): H 8.457 8.457 7.945 0.512 RESID 54 (R): N 127.059 127.059 120.175 6.884 RESID 54 (R): HA 4.462 4.462 4.527 -0.065 RESID 54 (R): CA 55.088 55.088 54.385 0.703 RESID 54 (R): H 9.555 9.555 8.235 1.320 RESID 55 (H): N 127.930 127.930 119.029 8.901 RESID 55 (H): HA 5.089 5.089 5.249 -0.160 RESID 55 (H): CA 55.984 55.984 55.423 0.561 RESID 55 (H): H 9.019 9.019 8.565 0.454 RESID 56 (F): N 125.912 125.912 124.675 1.237 RESID 56 (F): HA 4.627 4.627 5.117 -0.490 RESID 56 (F): CA 58.195 58.195 56.645 1.550 RESID 56 (F): H 8.707 8.707 9.111 -0.404 RESID 57 (S): N 124.434 124.434 123.994 0.440 RESID 57 (S): HA 3.727 3.727 4.849 -1.122 RESID 57 (S): CA 58.433 58.433 58.652 -0.219 RESID 57 (S): H 8.829 8.829 9.021 -0.192 RESID 58 (G): N 108.465 108.465 111.431 -2.966 RESID 58 (G): CA 45.769 45.769 44.354 1.415 RESID 58 (G): H 8.456 8.456 8.518 -0.062 RESID 59 (R): N 122.424 122.424 122.405 0.019 RESID 59 (R): HA 4.381 4.381 4.103 0.278 RESID 59 (R): CA 54.849 54.849 56.809 -1.960 RESID 59 (R): H 7.803 7.803 9.394 -1.591 RESID 60 (K): N 121.613 121.613 116.635 4.978 RESID 60 (K): HA 5.041 5.041 4.051 0.990 RESID 60 (K): CA 55.122 55.122 56.205 -1.083 RESID 60 (K): H 7.912 7.912 8.599 -0.687 RESID 61 (Y): N 122.435 122.435 119.411 3.024 RESID 61 (Y): HA 4.902 4.902 4.549 0.353 RESID 61 (Y): CA 56.522 56.522 55.521 1.001 RESID 61 (Y): H 8.883 8.883 7.432 1.451 RESID 62 (R): N 127.580 127.580 121.525 6.055 RESID 62 (R): HA 3.766 3.766 4.743 -0.977 RESID 62 (R): CA 56.402 56.402 55.875 0.527 RESID 62 (R): H 9.197 9.197 8.258 0.939 RESID 63 (E): N 124.048 124.048 123.320 0.728 RESID 63 (E): HA 4.426 4.426 4.468 -0.042 RESID 63 (E): CA 53.834 53.834 54.787 -0.953 RESID 63 (E): H 8.525 8.525 9.202 -0.677 RESID 64 (Y): N 121.860 121.860 124.194 -2.334 RESID 64 (Y): HA 4.536 4.536 4.247 0.289 RESID 64 (Y): CA 57.358 57.358 56.988 0.370 RESID 64 (Y): H 8.578 8.578 8.562 0.016 RESID 65 (C): N 119.180 119.180 124.447 -5.267 RESID 65 (C): HA 4.756 4.756 4.509 0.247 RESID 65 (C): CA 53.177 53.177 58.459 -5.282 RESID 65 (C): H 8.313 8.313 8.320 -0.007 RESID 66 (L): N 125.298 125.298 121.867 3.431 RESID 66 (L): HA 4.151 4.151 4.812 -0.661 RESID 66 (L): CA 55.805 55.805 53.708 2.097 RESID 66 (L): H 8.917 8.917 9.049 -0.132 RESID 67 (K): N 126.834 126.834 122.776 4.058 RESID 67 (K): HA 4.169 4.169 5.179 -1.010 RESID 67 (K): CA 57.478 57.478 53.151 4.327 RESID 67 (K): H 7.966 7.966 9.332 -1.366 RESID 68 (H): N 122.718 122.718 126.981 -4.263 RESID 68 (H): HA 4.583 4.583 4.412 0.171 RESID 68 (H): CA 55.566 55.566 56.950 -1.384 RESID 68 (H): H 8.648 8.648 8.301 0.347 RESID 69 (R): N 125.371 125.371 128.625 -3.254 RESID 69 (R): HA 4.093 4.093 4.328 -0.235 RESID 69 (R): CA 56.940 56.940 55.924 1.016 RESID 69 (R): H 8.334 8.334 8.404 -0.070 RESID 70 (D): N 123.332 123.332 124.152 -0.820 RESID 70 (D): HA 4.427 4.427 4.864 -0.437 RESID 70 (D): CA 54.908 54.908 53.112 1.796 RESID 70 (D): H 8.400 8.400 8.491 -0.091 RESID 71 (E): N 123.365 123.365 121.188 2.177 RESID 71 (E): HA 4.077 4.077 4.348 -0.271 RESID 71 (E): CA 57.484 57.484 56.434 1.050 RESID 71 (E): H 8.300 8.300 8.816 -0.516 RESID 72 (L): N 123.444 123.444 126.183 -2.739 RESID 72 (L): HA 4.114 4.114 4.016 0.098 RESID 72 (L): CA 55.865 55.865 58.555 -2.690 RESID 72 (L): H 8.038 8.038 8.742 -0.704 RESID 73 (A): N 125.204 125.204 122.133 3.071 RESID 73 (A): HA 4.041 4.041 4.075 -0.034 RESID 73 (A): CA 53.475 53.475 55.007 -1.532 RESID 73 (A): H 7.890 7.890 8.362 -0.472 RESID 74 (D): N 120.369 120.369 119.101 1.268 RESID 74 (D): HA 4.407 4.407 4.319 0.088 RESID 74 (D): CA 54.790 54.790 56.334 -1.544 RESID 74 (D): H 7.980 7.980 8.023 -0.043 RESID 75 (L): N 123.629 123.629 120.634 2.995 RESID 75 (L): HA 3.978 3.978 4.042 -0.064 RESID 75 (L): CA 56.343 56.343 57.762 -1.419 RESID 75 (L): H 7.902 7.902 8.771 -0.869 RESID 76 (E): N 120.501 120.501 118.981 1.520 RESID 76 (E): HA 3.949 3.949 4.202 -0.253 RESID 76 (E): CA 57.239 57.239 59.230 -1.992 RESID 76 (E): H 7.994 7.994 7.785 0.209 RESID 77 (H): N 119.010 119.010 118.036 0.974 RESID 77 (H): HA 4.399 4.399 4.337 0.062 RESID 77 (H): CA 56.044 56.044 58.511 -2.467 RESID 77 (H): H 7.959 7.959 7.862 0.097 N HA C CA CB H RESID 5 (S): 8.304 0.005 ----- -1.516 ----- 0.578 RESID 6 (L): 5.127 -0.621 ----- 4.716 ----- 1.303 RESID 7 (T): 0.537 -1.054 ----- 7.039 ----- -0.861 RESID 8 (Q): 0.023 -0.435 ----- 0.208 ----- -1.525 RESID 9 (L): -0.758 0.049 ----- -1.246 ----- 0.259 RESID 10 (I): -2.197 -0.634 ----- 1.507 ----- 0.290 RESID 11 (L): -0.486 -0.465 ----- 0.780 ----- -0.477 RESID 12 (I): 3.782 -0.061 ----- -0.365 ----- 0.453 RESID 13 (R): 5.106 -0.329 ----- -1.448 ----- -0.049 RESID 14 (L): -2.263 0.480 ----- -1.975 ----- 0.025 RESID 15 (S): 1.838 0.102 ----- 1.202 ----- 0.202 RESID 16 (N): 3.345 -0.035 ----- 0.089 ----- -0.675 RESID 17 (R): -0.757 0.065 ----- -3.970 ----- 0.163 RESID 18 (G): 0.920 ----- ----- -2.741 ----- -0.218 RESID 19 (C): 1.912 0.166 ----- 0.492 ----- 0.005 RESID 20 (Q): 1.698 1.115 ----- -3.201 ----- 0.026 RESID 21 (T): -1.212 -0.525 ----- -0.028 ----- 1.680 RESID 22 (L): -4.573 -1.322 ----- 6.705 ----- 0.147 RESID 23 (E): 2.229 -0.601 ----- 6.018 ----- -0.320 RESID 24 (E): 0.889 -0.098 ----- -0.976 ----- -1.615 RESID 25 (L): 2.993 0.174 ----- -0.085 ----- -0.269 RESID 26 (E): 10.030 -0.518 ----- 1.847 ----- 1.459 RESID 27 (E): 2.705 -0.159 ----- -0.310 ----- -0.816 RESID 28 (F): -3.567 -0.042 ----- -0.280 ----- -0.935 RESID 29 (T): -4.866 -0.607 ----- -0.526 ----- 0.320 RESID 30 (Q): -1.064 -0.512 ----- -1.077 ----- 0.100 RESID 31 (A): 3.274 0.271 ----- -3.124 ----- -0.929 RESID 32 (K): 6.134 0.174 ----- -1.393 ----- 0.351 RESID 33 (R): 7.417 -0.262 ----- 6.060 ----- 0.912 RESID 34 (E): -4.986 -0.485 ----- 3.761 ----- 0.447 RESID 35 (V): -4.735 -0.005 ----- -0.787 ----- -2.482 RESID 36 (L): 5.462 -0.475 ----- 1.200 ----- -0.257 RESID 37 (L): -0.574 -0.162 ----- 0.799 ----- 0.817 RESID 38 (V): 3.981 -0.107 ----- 1.828 ----- -0.578 RESID 39 (T): 6.749 -0.287 ----- 2.480 ----- -0.495 RESID 40 (L): 4.277 -0.112 ----- -0.756 ----- 1.249 RESID 41 (T): 3.039 -0.204 ----- 0.135 ----- 0.713 RESID 42 (R): 3.710 0.125 ----- 0.404 ----- -0.964 RESID 43 (L): -1.994 -0.254 ----- -2.203 ----- -0.496 RESID 44 (H): 2.410 0.062 ----- 0.120 ----- 0.499 RESID 45 (Q): 6.639 -0.206 ----- 0.556 ----- 0.151 RESID 46 (R): -3.922 -0.287 ----- -2.682 ----- -0.646 RESID 47 (G): 2.229 ----- ----- -1.312 ----- -0.548 RESID 48 (V): 1.931 -0.182 ----- 0.966 ----- 0.124 RESID 49 (I): -6.377 1.374 ----- -3.255 ----- -1.047 RESID 50 (Y): 2.941 0.389 ----- -3.254 ----- 0.710 RESID 51 (R): 3.239 0.197 ----- -1.000 ----- 1.065 RESID 52 (K): -7.310 -0.512 ----- 0.775 ----- -1.009 RESID 53 (W): -4.248 -0.401 ----- 1.949 ----- 0.512 RESID 54 (R): 6.884 -0.065 ----- 0.703 ----- 1.320 RESID 55 (H): 8.901 -0.160 ----- 0.561 ----- 0.454 RESID 56 (F): 1.237 -0.490 ----- 1.550 ----- -0.404 RESID 57 (S): 0.440 -1.122 ----- -0.219 ----- -0.192 RESID 58 (G): -2.966 ----- ----- 1.415 ----- -0.062 RESID 59 (R): 0.019 0.278 ----- -1.960 ----- -1.591 RESID 60 (K): 4.978 0.990 ----- -1.083 ----- -0.687 RESID 61 (Y): 3.024 0.353 ----- 1.001 ----- 1.451 RESID 62 (R): 6.055 -0.977 ----- 0.527 ----- 0.939 RESID 63 (E): 0.728 -0.042 ----- -0.953 ----- -0.677 RESID 64 (Y): -2.334 0.289 ----- 0.370 ----- 0.016 RESID 65 (C): -5.267 0.247 ----- -5.282 ----- -0.007 RESID 66 (L): 3.431 -0.661 ----- 2.097 ----- -0.132 RESID 67 (K): 4.058 -1.010 ----- 4.327 ----- -1.366 RESID 68 (H): -4.263 0.171 ----- -1.384 ----- 0.347 RESID 69 (R): -3.254 -0.235 ----- 1.016 ----- -0.070 RESID 70 (D): -0.820 -0.437 ----- 1.796 ----- -0.091 RESID 71 (E): 2.177 -0.271 ----- 1.050 ----- -0.516 RESID 72 (L): -2.739 0.098 ----- -2.690 ----- -0.704 RESID 73 (A): 3.071 -0.034 ----- -1.532 ----- -0.472 RESID 74 (D): 1.268 0.088 ----- -1.544 ----- -0.043 RESID 75 (L): 2.995 -0.064 ----- -1.419 ----- -0.869 RESID 76 (E): 1.520 -0.253 ----- -1.992 ----- 0.209 RESID 77 (H): 0.974 0.062 ----- -2.467 ----- 0.097 DATA CS_STAT_INFO N RMS: 4.011 ppm Count: 74 Average Difference: -1.250 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 77 Average Difference: 0.145 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.394 ppm Count: 74 Average Difference: -0.051 +/- 2.409 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 74 Average Difference: 0.082 +/- 0.789 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.969 3.445 RESID 4 (L): HA 4.352 4.352 4.154 0.198 RESID 4 (L): CA 54.670 54.670 56.849 -2.179 RESID 4 (L): H 7.844 7.844 8.204 -0.360 RESID 5 (S): N 120.078 120.078 111.809 8.269 RESID 5 (S): HA 4.279 4.279 4.247 0.032 RESID 5 (S): CA 57.119 57.119 58.714 -1.595 RESID 5 (S): H 8.615 8.615 8.021 0.594 RESID 6 (L): N 124.468 124.468 119.551 4.917 RESID 6 (L): HA 3.923 3.923 4.481 -0.558 RESID 6 (L): CA 58.493 58.493 53.985 4.508 RESID 6 (L): H 8.719 8.719 7.425 1.294 RESID 7 (T): N 115.018 115.018 114.170 0.848 RESID 7 (T): HA 3.344 3.344 4.335 -0.991 RESID 7 (T): CA 68.469 68.469 61.527 6.942 RESID 7 (T): H 7.986 7.986 8.804 -0.818 RESID 8 (Q): N 120.628 120.628 121.423 -0.795 RESID 8 (Q): HA 3.729 3.729 4.124 -0.395 RESID 8 (Q): CA 59.628 59.628 59.612 0.016 RESID 8 (Q): H 7.398 7.398 8.850 -1.452 RESID 9 (L): N 121.103 121.103 120.737 0.366 RESID 9 (L): HA 3.959 3.959 3.904 0.055 RESID 9 (L): CA 58.553 58.553 60.132 -1.579 RESID 9 (L): H 8.324 8.324 8.125 0.199 RESID 10 (I): N 119.788 119.788 121.948 -2.160 RESID 10 (I): HA 3.226 3.226 3.848 -0.622 RESID 10 (I): CA 66.319 66.319 64.771 1.548 RESID 10 (I): H 8.149 8.149 7.714 0.435 RESID 11 (L): N 119.842 119.842 120.509 -0.667 RESID 11 (L): HA 3.692 3.692 4.162 -0.470 RESID 11 (L): CA 58.911 58.911 58.063 0.848 RESID 11 (L): H 7.847 7.847 8.272 -0.425 RESID 12 (I): N 123.069 123.069 119.787 3.282 RESID 12 (I): HA 3.519 3.519 3.558 -0.039 RESID 12 (I): CA 65.243 65.243 65.681 -0.438 RESID 12 (I): H 8.323 8.323 8.103 0.220 RESID 13 (R): N 124.216 124.216 119.224 4.992 RESID 13 (R): HA 3.619 3.619 3.900 -0.281 RESID 13 (R): CA 57.717 57.717 59.284 -1.567 RESID 13 (R): H 7.796 7.796 7.945 -0.149 RESID 14 (L): N 118.657 118.657 120.317 -1.660 RESID 14 (L): HA 4.371 4.371 3.883 0.488 RESID 14 (L): CA 56.641 56.641 58.593 -1.952 RESID 14 (L): H 8.450 8.450 8.249 0.201 RESID 15 (S): N 116.873 116.873 115.021 1.852 RESID 15 (S): HA 3.949 3.949 3.846 0.103 RESID 15 (S): CA 61.540 61.540 60.275 1.265 RESID 15 (S): H 7.864 7.864 7.713 0.151 RESID 16 (N): N 118.994 118.994 114.111 4.883 RESID 16 (N): HA 4.491 4.491 4.504 -0.013 RESID 16 (N): CA 55.626 55.626 54.892 0.735 RESID 16 (N): H 7.804 7.804 8.106 -0.302 RESID 17 (R): N 117.557 117.557 117.411 0.146 RESID 17 (R): HA 4.297 4.297 4.230 0.067 RESID 17 (R): CA 54.610 54.610 57.804 -3.194 RESID 17 (R): H 8.343 8.343 7.845 0.498 RESID 18 (G): N 110.623 110.623 108.284 2.339 RESID 18 (G): CA 44.455 44.455 46.157 -1.702 RESID 18 (G): H 7.303 7.303 7.774 -0.471 RESID 19 (C): N 117.667 117.667 117.150 0.517 RESID 19 (C): HA 4.902 4.902 4.754 0.148 RESID 19 (C): CA 58.254 58.254 57.388 0.866 RESID 19 (C): H 7.950 7.950 7.259 0.691 RESID 20 (Q): N 121.882 121.882 118.665 3.217 RESID 20 (Q): HA 5.104 5.104 4.259 0.845 RESID 20 (Q): CA 53.714 53.714 56.577 -2.863 RESID 20 (Q): H 8.615 8.615 8.533 0.082 RESID 21 (T): N 116.183 116.183 113.231 2.952 RESID 21 (T): HA 4.847 4.847 4.980 -0.133 RESID 21 (T): CA 60.763 60.763 61.007 -0.244 RESID 21 (T): H 9.557 9.557 7.723 1.834 RESID 22 (L): N 123.325 123.325 126.953 -3.628 RESID 22 (L): HA 3.777 3.777 5.315 -1.538 RESID 22 (L): CA 59.270 59.270 52.398 6.872 RESID 22 (L): H 9.257 9.257 8.630 0.627 RESID 23 (E): N 120.097 120.097 117.952 2.145 RESID 23 (E): HA 3.923 3.923 4.938 -1.015 RESID 23 (E): CA 61.241 61.241 54.505 6.736 RESID 23 (E): H 9.030 9.030 9.349 -0.319 RESID 24 (E): N 122.438 122.438 121.871 0.567 RESID 24 (E): HA 3.912 3.912 4.005 -0.093 RESID 24 (E): CA 59.270 59.270 60.360 -1.090 RESID 24 (E): H 7.734 7.734 9.162 -1.428 RESID 25 (L): N 123.263 123.263 118.889 4.374 RESID 25 (L): HA 4.132 4.132 4.039 0.093 RESID 25 (L): CA 58.314 58.314 58.011 0.303 RESID 25 (L): H 8.350 8.350 8.421 -0.071 RESID 26 (E): N 129.504 129.504 120.229 9.275 RESID 26 (E): HA 3.601 3.601 4.129 -0.528 RESID 26 (E): CA 60.942 60.942 59.163 1.779 RESID 26 (E): H 9.362 9.362 7.999 1.363 RESID 27 (E): N 121.392 121.392 118.241 3.151 RESID 27 (E): HA 3.857 3.857 4.083 -0.226 RESID 27 (E): CA 59.389 59.389 59.316 0.073 RESID 27 (E): H 7.741 7.741 8.494 -0.753 RESID 28 (F): N 117.204 117.204 121.271 -4.067 RESID 28 (F): HA 4.297 4.297 4.197 0.100 RESID 28 (F): CA 60.823 60.823 61.279 -0.456 RESID 28 (F): H 7.392 7.392 8.274 -0.882 RESID 29 (T): N 107.601 107.601 111.701 -4.100 RESID 29 (T): HA 3.472 3.472 4.127 -0.655 RESID 29 (T): CA 63.989 63.989 64.082 -0.093 RESID 29 (T): H 8.220 8.220 7.981 0.239 RESID 30 (Q): N 116.862 116.862 117.968 -1.106 RESID 30 (Q): HA 3.729 3.729 4.202 -0.473 RESID 30 (Q): CA 57.478 57.478 58.062 -0.584 RESID 30 (Q): H 7.974 7.974 7.607 0.367 RESID 31 (A): N 122.778 122.778 117.233 5.545 RESID 31 (A): HA 4.213 4.213 4.003 0.210 RESID 31 (A): CA 51.265 51.265 53.861 -2.596 RESID 31 (A): H 7.384 7.384 8.198 -0.814 RESID 32 (K): N 121.107 121.107 114.364 6.743 RESID 32 (K): HA 4.059 4.059 3.878 0.181 RESID 32 (K): CA 56.283 56.283 57.623 -1.340 RESID 32 (K): H 8.194 8.194 7.854 0.340 RESID 33 (R): N 126.754 126.754 119.927 6.827 RESID 33 (R): HA 4.269 4.269 4.419 -0.150 RESID 33 (R): CA 61.002 61.002 55.634 5.368 RESID 33 (R): H 8.690 8.690 7.703 0.987 RESID 34 (E): N 117.537 117.537 121.791 -4.254 RESID 34 (E): HA 3.857 3.857 4.173 -0.316 RESID 34 (E): CA 60.619 60.619 56.939 3.680 RESID 34 (E): H 9.236 9.236 8.663 0.573 RESID 35 (V): N 121.054 121.054 126.663 -5.609 RESID 35 (V): HA 3.674 3.674 3.622 0.052 RESID 35 (V): CA 65.064 65.064 66.598 -1.534 RESID 35 (V): H 6.681 6.681 8.988 -2.307 RESID 36 (L): N 126.417 126.417 119.306 7.111 RESID 36 (L): HA 3.619 3.619 4.083 -0.464 RESID 36 (L): CA 58.792 58.792 57.741 1.051 RESID 36 (L): H 8.140 8.140 8.404 -0.264 RESID 37 (L): N 120.272 120.272 116.729 3.543 RESID 37 (L): HA 3.766 3.766 4.243 -0.477 RESID 37 (L): CA 58.911 58.911 57.154 1.757 RESID 37 (L): H 8.492 8.492 7.507 0.985 RESID 38 (V): N 122.614 122.614 122.183 0.431 RESID 38 (V): HA 3.601 3.601 3.833 -0.232 RESID 38 (V): CA 66.916 66.916 65.642 1.274 RESID 38 (V): H 7.508 7.508 8.131 -0.623 RESID 39 (T): N 120.141 120.141 112.480 7.661 RESID 39 (T): HA 3.678 3.678 3.978 -0.300 RESID 39 (T): CA 67.812 67.812 65.152 2.660 RESID 39 (T): H 7.626 7.626 8.083 -0.457 RESID 40 (L): N 123.404 123.404 120.089 3.315 RESID 40 (L): HA 3.629 3.629 3.740 -0.111 RESID 40 (L): CA 58.433 58.433 59.548 -1.115 RESID 40 (L): H 8.644 8.644 7.473 1.171 RESID 41 (T): N 119.278 119.278 116.730 2.548 RESID 41 (T): HA 3.839 3.839 3.998 -0.159 RESID 41 (T): CA 67.573 67.573 67.600 -0.027 RESID 41 (T): H 8.169 8.169 7.830 0.339 RESID 42 (R): N 124.625 124.625 120.556 4.069 RESID 42 (R): HA 4.004 4.004 3.852 0.152 RESID 42 (R): CA 59.867 59.867 59.233 0.635 RESID 42 (R): H 7.748 7.748 8.245 -0.497 RESID 43 (L): N 120.115 120.115 122.484 -2.369 RESID 43 (L): HA 3.894 3.894 4.100 -0.206 RESID 43 (L): CA 58.135 58.135 60.370 -2.235 RESID 43 (L): H 7.963 7.963 8.253 -0.290 RESID 44 (H): N 123.297 123.297 120.750 2.547 RESID 44 (H): HA 4.407 4.407 4.312 0.095 RESID 44 (H): CA 59.688 59.688 59.482 0.206 RESID 44 (H): H 8.454 8.454 8.055 0.399 RESID 45 (Q): N 124.648 124.648 118.193 6.455 RESID 45 (Q): HA 3.821 3.821 3.914 -0.093 RESID 45 (Q): CA 59.270 59.270 58.883 0.387 RESID 45 (Q): H 8.626 8.626 8.397 0.229 RESID 46 (R): N 117.047 117.047 120.598 -3.551 RESID 46 (R): HA 4.169 4.169 4.252 -0.083 RESID 46 (R): CA 56.641 56.641 58.979 -2.338 RESID 46 (R): H 7.628 7.628 8.194 -0.566 RESID 47 (G): N 109.401 109.401 106.977 2.424 RESID 47 (G): CA 46.128 46.128 47.316 -1.188 RESID 47 (G): H 7.763 7.763 8.157 -0.394 RESID 48 (V): N 118.932 118.932 116.800 2.132 RESID 48 (V): HA 3.801 3.801 3.978 -0.177 RESID 48 (V): CA 64.168 64.168 63.095 1.073 RESID 48 (V): H 7.787 7.787 7.668 0.119 RESID 49 (I): N 110.494 110.494 117.032 -6.538 RESID 49 (I): HA 5.214 5.214 3.576 1.638 RESID 49 (I): CA 58.075 58.075 61.301 -3.226 RESID 49 (I): H 6.766 6.766 7.489 -0.723 RESID 50 (Y): N 120.330 120.330 118.604 1.726 RESID 50 (Y): HA 4.884 4.884 4.481 0.403 RESID 50 (Y): CA 55.805 55.805 59.889 -4.084 RESID 50 (Y): H 9.025 9.025 8.242 0.783 RESID 51 (R): N 120.608 120.608 112.252 8.356 RESID 51 (R): HA 4.957 4.957 5.473 -0.516 RESID 51 (R): CA 53.834 53.834 53.478 0.356 RESID 51 (R): H 8.511 8.511 7.295 1.216 RESID 52 (K): N 121.992 121.992 120.269 1.723 RESID 52 (K): HA 4.371 4.371 4.954 -0.583 RESID 52 (K): CA 55.626 55.626 54.956 0.670 RESID 52 (K): H 8.324 8.324 9.036 -0.712 RESID 53 (W): N 121.803 121.803 125.258 -3.455 RESID 53 (W): HA 4.996 4.996 5.055 -0.059 RESID 53 (W): CA 56.462 56.462 55.803 0.659 RESID 53 (W): H 8.457 8.457 8.421 0.036 RESID 54 (R): N 127.059 127.059 125.433 1.626 RESID 54 (R): HA 4.462 4.462 4.667 -0.205 RESID 54 (R): CA 55.088 55.088 54.273 0.815 RESID 54 (R): H 9.555 9.555 8.764 0.791 RESID 55 (H): N 127.930 127.930 119.525 8.405 RESID 55 (H): HA 5.089 5.089 5.548 -0.459 RESID 55 (H): CA 55.984 55.984 54.993 0.991 RESID 55 (H): H 9.019 9.019 8.746 0.273 RESID 56 (F): N 125.912 125.912 124.277 1.635 RESID 56 (F): HA 4.627 4.627 5.044 -0.417 RESID 56 (F): CA 58.195 58.195 56.657 1.538 RESID 56 (F): H 8.707 8.707 9.130 -0.423 RESID 57 (S): N 124.434 124.434 122.559 1.875 RESID 57 (S): HA 3.727 3.727 5.519 -1.792 RESID 57 (S): CA 58.433 58.433 57.413 1.020 RESID 57 (S): H 8.829 8.829 8.869 -0.040 RESID 58 (G): N 108.465 108.465 114.092 -5.627 RESID 58 (G): CA 45.769 45.769 45.388 0.381 RESID 58 (G): H 8.456 8.456 9.207 -0.751 RESID 59 (R): N 122.424 122.424 128.188 -5.764 RESID 59 (R): HA 4.381 4.381 3.715 0.666 RESID 59 (R): CA 54.849 54.849 56.325 -1.476 RESID 59 (R): H 7.803 7.803 8.760 -0.957 RESID 60 (K): N 121.613 121.613 115.521 6.092 RESID 60 (K): HA 5.041 5.041 3.953 1.088 RESID 60 (K): CA 55.122 55.122 56.272 -1.150 RESID 60 (K): H 7.912 7.912 8.398 -0.486 RESID 61 (Y): N 122.435 122.435 119.651 2.784 RESID 61 (Y): HA 4.902 4.902 4.677 0.225 RESID 61 (Y): CA 56.522 56.522 56.535 -0.013 RESID 61 (Y): H 8.883 8.883 7.769 1.114 RESID 62 (R): N 127.580 127.580 123.438 4.142 RESID 62 (R): HA 3.766 3.766 4.878 -1.112 RESID 62 (R): CA 56.402 56.402 55.678 0.724 RESID 62 (R): H 9.197 9.197 8.472 0.725 RESID 63 (E): N 124.048 124.048 125.007 -0.959 RESID 63 (E): HA 4.426 4.426 4.441 -0.015 RESID 63 (E): CA 53.834 53.834 55.669 -1.835 RESID 63 (E): H 8.525 8.525 9.511 -0.986 RESID 64 (Y): N 121.860 121.860 123.664 -1.804 RESID 64 (Y): HA 4.536 4.536 4.782 -0.246 RESID 64 (Y): CA 57.358 57.358 57.135 0.223 RESID 64 (Y): H 8.578 8.578 8.858 -0.280 RESID 65 (C): N 119.180 119.180 122.055 -2.875 RESID 65 (C): HA 4.756 4.756 4.738 0.018 RESID 65 (C): CA 53.177 53.177 57.587 -4.410 RESID 65 (C): H 8.313 8.313 8.384 -0.071 RESID 66 (L): N 125.298 125.298 123.837 1.461 RESID 66 (L): HA 4.151 4.151 4.964 -0.813 RESID 66 (L): CA 55.805 55.805 53.632 2.173 RESID 66 (L): H 8.917 8.917 9.089 -0.172 RESID 67 (K): N 126.834 126.834 121.637 5.197 RESID 67 (K): HA 4.169 4.169 4.655 -0.486 RESID 67 (K): CA 57.478 57.478 54.653 2.825 RESID 67 (K): H 7.966 7.966 9.206 -1.240 RESID 68 (H): N 122.718 122.718 122.164 0.554 RESID 68 (H): HA 4.583 4.583 4.844 -0.261 RESID 68 (H): CA 55.566 55.566 55.785 -0.219 RESID 68 (H): H 8.648 8.648 8.937 -0.289 RESID 69 (R): N 125.371 125.371 124.778 0.593 RESID 69 (R): HA 4.093 4.093 4.610 -0.517 RESID 69 (R): CA 56.940 56.940 54.742 2.198 RESID 69 (R): H 8.334 8.334 8.677 -0.343 RESID 70 (D): N 123.332 123.332 123.031 0.301 RESID 70 (D): HA 4.427 4.427 4.442 -0.015 RESID 70 (D): CA 54.908 54.908 54.768 0.140 RESID 70 (D): H 8.400 8.400 7.846 0.554 RESID 71 (E): N 123.365 123.365 127.528 -4.163 RESID 71 (E): HA 4.077 4.077 4.186 -0.109 RESID 71 (E): CA 57.484 57.484 56.105 1.379 RESID 71 (E): H 8.300 8.300 8.321 -0.021 RESID 72 (L): N 123.444 123.444 125.602 -2.158 RESID 72 (L): HA 4.114 4.114 4.025 0.089 RESID 72 (L): CA 55.865 55.865 57.907 -2.042 RESID 72 (L): H 8.038 8.038 8.509 -0.471 RESID 73 (A): N 125.204 125.204 123.629 1.575 RESID 73 (A): HA 4.041 4.041 3.957 0.084 RESID 73 (A): CA 53.475 53.475 55.122 -1.647 RESID 73 (A): H 7.890 7.890 8.223 -0.333 RESID 74 (D): N 120.369 120.369 119.230 1.139 RESID 74 (D): HA 4.407 4.407 4.305 0.102 RESID 74 (D): CA 54.790 54.790 56.460 -1.670 RESID 74 (D): H 7.980 7.980 7.979 0.001 RESID 75 (L): N 123.629 123.629 119.853 3.776 RESID 75 (L): HA 3.978 3.978 3.810 0.168 RESID 75 (L): CA 56.343 56.343 57.653 -1.310 RESID 75 (L): H 7.902 7.902 7.997 -0.095 RESID 76 (E): N 120.501 120.501 118.571 1.930 RESID 76 (E): HA 3.949 3.949 4.121 -0.172 RESID 76 (E): CA 57.239 57.239 58.893 -1.654 RESID 76 (E): H 7.994 7.994 7.742 0.252 RESID 77 (H): N 119.010 119.010 117.981 1.029 RESID 77 (H): HA 4.399 4.399 4.302 0.097 RESID 77 (H): CA 56.044 56.044 58.530 -2.486 RESID 77 (H): H 7.959 7.959 7.889 0.070 N HA C CA CB H RESID 5 (S): 8.269 0.032 ----- -1.595 ----- 0.594 RESID 6 (L): 4.917 -0.558 ----- 4.508 ----- 1.294 RESID 7 (T): 0.848 -0.991 ----- 6.942 ----- -0.818 RESID 8 (Q): -0.795 -0.395 ----- 0.016 ----- -1.452 RESID 9 (L): 0.366 0.055 ----- -1.579 ----- 0.199 RESID 10 (I): -2.160 -0.622 ----- 1.548 ----- 0.435 RESID 11 (L): -0.667 -0.470 ----- 0.848 ----- -0.425 RESID 12 (I): 3.282 -0.039 ----- -0.438 ----- 0.220 RESID 13 (R): 4.992 -0.281 ----- -1.567 ----- -0.149 RESID 14 (L): -1.660 0.488 ----- -1.952 ----- 0.201 RESID 15 (S): 1.852 0.103 ----- 1.265 ----- 0.151 RESID 16 (N): 4.883 -0.013 ----- 0.735 ----- -0.302 RESID 17 (R): 0.146 0.067 ----- -3.194 ----- 0.498 RESID 18 (G): 2.339 ----- ----- -1.702 ----- -0.471 RESID 19 (C): 0.517 0.148 ----- 0.866 ----- 0.691 RESID 20 (Q): 3.217 0.845 ----- -2.863 ----- 0.082 RESID 21 (T): 2.952 -0.133 ----- -0.244 ----- 1.834 RESID 22 (L): -3.628 -1.538 ----- 6.872 ----- 0.627 RESID 23 (E): 2.145 -1.015 ----- 6.736 ----- -0.319 RESID 24 (E): 0.567 -0.093 ----- -1.090 ----- -1.428 RESID 25 (L): 4.374 0.093 ----- 0.303 ----- -0.071 RESID 26 (E): 9.275 -0.528 ----- 1.779 ----- 1.363 RESID 27 (E): 3.151 -0.226 ----- 0.073 ----- -0.753 RESID 28 (F): -4.067 0.100 ----- -0.456 ----- -0.882 RESID 29 (T): -4.100 -0.655 ----- -0.093 ----- 0.239 RESID 30 (Q): -1.106 -0.473 ----- -0.584 ----- 0.367 RESID 31 (A): 5.545 0.210 ----- -2.596 ----- -0.814 RESID 32 (K): 6.743 0.181 ----- -1.340 ----- 0.340 RESID 33 (R): 6.827 -0.150 ----- 5.368 ----- 0.987 RESID 34 (E): -4.254 -0.316 ----- 3.680 ----- 0.573 RESID 35 (V): -5.609 0.052 ----- -1.534 ----- -2.307 RESID 36 (L): 7.111 -0.464 ----- 1.051 ----- -0.264 RESID 37 (L): 3.543 -0.477 ----- 1.757 ----- 0.985 RESID 38 (V): 0.431 -0.232 ----- 1.274 ----- -0.623 RESID 39 (T): 7.661 -0.300 ----- 2.660 ----- -0.457 RESID 40 (L): 3.315 -0.111 ----- -1.115 ----- 1.171 RESID 41 (T): 2.548 -0.159 ----- -0.027 ----- 0.339 RESID 42 (R): 4.069 0.152 ----- 0.635 ----- -0.497 RESID 43 (L): -2.369 -0.206 ----- -2.235 ----- -0.290 RESID 44 (H): 2.547 0.095 ----- 0.206 ----- 0.399 RESID 45 (Q): 6.455 -0.093 ----- 0.387 ----- 0.229 RESID 46 (R): -3.551 -0.083 ----- -2.338 ----- -0.566 RESID 47 (G): 2.424 ----- ----- -1.188 ----- -0.394 RESID 48 (V): 2.132 -0.177 ----- 1.073 ----- 0.119 RESID 49 (I): -6.538 1.638 ----- -3.226 ----- -0.723 RESID 50 (Y): 1.726 0.403 ----- -4.084 ----- 0.783 RESID 51 (R): 8.356 -0.516 ----- 0.356 ----- 1.216 RESID 52 (K): 1.723 -0.583 ----- 0.670 ----- -0.712 RESID 53 (W): -3.455 -0.059 ----- 0.659 ----- 0.036 RESID 54 (R): 1.626 -0.205 ----- 0.815 ----- 0.791 RESID 55 (H): 8.405 -0.459 ----- 0.991 ----- 0.273 RESID 56 (F): 1.635 -0.417 ----- 1.538 ----- -0.423 RESID 57 (S): 1.875 -1.792 ----- 1.020 ----- -0.040 RESID 58 (G): -5.627 ----- ----- 0.381 ----- -0.751 RESID 59 (R): -5.764 0.666 ----- -1.476 ----- -0.957 RESID 60 (K): 6.092 1.088 ----- -1.150 ----- -0.486 RESID 61 (Y): 2.784 0.225 ----- -0.013 ----- 1.114 RESID 62 (R): 4.142 -1.112 ----- 0.724 ----- 0.725 RESID 63 (E): -0.959 -0.015 ----- -1.835 ----- -0.986 RESID 64 (Y): -1.804 -0.246 ----- 0.223 ----- -0.280 RESID 65 (C): -2.875 0.018 ----- -4.410 ----- -0.071 RESID 66 (L): 1.461 -0.813 ----- 2.173 ----- -0.172 RESID 67 (K): 5.197 -0.486 ----- 2.825 ----- -1.240 RESID 68 (H): 0.554 -0.261 ----- -0.219 ----- -0.289 RESID 69 (R): 0.593 -0.517 ----- 2.198 ----- -0.343 RESID 70 (D): 0.301 -0.015 ----- 0.140 ----- 0.554 RESID 71 (E): -4.163 -0.109 ----- 1.379 ----- -0.021 RESID 72 (L): -2.158 0.089 ----- -2.042 ----- -0.471 RESID 73 (A): 1.575 0.084 ----- -1.647 ----- -0.333 RESID 74 (D): 1.139 0.102 ----- -1.670 ----- 0.001 RESID 75 (L): 3.776 0.168 ----- -1.310 ----- -0.095 RESID 76 (E): 1.930 -0.172 ----- -1.654 ----- 0.252 RESID 77 (H): 1.029 0.097 ----- -2.486 ----- 0.070 DATA CS_STAT_INFO N RMS: 4.024 ppm Count: 74 Average Difference: -1.507 +/- 3.757 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 77 Average Difference: 0.153 +/- 0.503 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.298 ppm Count: 74 Average Difference: -0.102 +/- 2.311 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 74 Average Difference: 0.031 +/- 0.725 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.280 3.134 RESID 4 (L): HA 4.352 4.352 4.149 0.203 RESID 4 (L): CA 54.670 54.670 56.925 -2.255 RESID 4 (L): H 7.844 7.844 8.178 -0.334 RESID 5 (S): N 120.078 120.078 111.744 8.334 RESID 5 (S): HA 4.279 4.279 4.268 0.011 RESID 5 (S): CA 57.119 57.119 58.621 -1.502 RESID 5 (S): H 8.615 8.615 8.079 0.536 RESID 6 (L): N 124.468 124.468 119.917 4.551 RESID 6 (L): HA 3.923 3.923 4.597 -0.674 RESID 6 (L): CA 58.493 58.493 53.915 4.578 RESID 6 (L): H 8.719 8.719 7.360 1.359 RESID 7 (T): N 115.018 115.018 114.759 0.259 RESID 7 (T): HA 3.344 3.344 4.360 -1.016 RESID 7 (T): CA 68.469 68.469 61.357 7.112 RESID 7 (T): H 7.986 7.986 8.822 -0.836 RESID 8 (Q): N 120.628 120.628 121.192 -0.564 RESID 8 (Q): HA 3.729 3.729 4.134 -0.405 RESID 8 (Q): CA 59.628 59.628 59.630 -0.002 RESID 8 (Q): H 7.398 7.398 8.861 -1.463 RESID 9 (L): N 121.103 121.103 120.955 0.148 RESID 9 (L): HA 3.959 3.959 3.885 0.074 RESID 9 (L): CA 58.553 58.553 60.100 -1.547 RESID 9 (L): H 8.324 8.324 8.068 0.256 RESID 10 (I): N 119.788 119.788 121.998 -2.210 RESID 10 (I): HA 3.226 3.226 3.883 -0.657 RESID 10 (I): CA 66.319 66.319 64.759 1.560 RESID 10 (I): H 8.149 8.149 7.792 0.357 RESID 11 (L): N 119.842 119.842 120.781 -0.939 RESID 11 (L): HA 3.692 3.692 4.148 -0.456 RESID 11 (L): CA 58.911 58.911 58.203 0.708 RESID 11 (L): H 7.847 7.847 8.420 -0.573 RESID 12 (I): N 123.069 123.069 119.403 3.666 RESID 12 (I): HA 3.519 3.519 3.582 -0.063 RESID 12 (I): CA 65.243 65.243 65.722 -0.479 RESID 12 (I): H 8.323 8.323 8.107 0.216 RESID 13 (R): N 124.216 124.216 118.956 5.260 RESID 13 (R): HA 3.619 3.619 3.986 -0.367 RESID 13 (R): CA 57.717 57.717 59.129 -1.411 RESID 13 (R): H 7.796 7.796 7.903 -0.107 RESID 14 (L): N 118.657 118.657 120.482 -1.825 RESID 14 (L): HA 4.371 4.371 3.916 0.455 RESID 14 (L): CA 56.641 56.641 58.433 -1.792 RESID 14 (L): H 8.450 8.450 8.497 -0.047 RESID 15 (S): N 116.873 116.873 115.268 1.605 RESID 15 (S): HA 3.949 3.949 3.905 0.044 RESID 15 (S): CA 61.540 61.540 60.325 1.215 RESID 15 (S): H 7.864 7.864 7.712 0.152 RESID 16 (N): N 118.994 118.994 115.959 3.035 RESID 16 (N): HA 4.491 4.491 4.432 0.059 RESID 16 (N): CA 55.626 55.626 55.702 -0.076 RESID 16 (N): H 7.804 7.804 8.334 -0.530 RESID 17 (R): N 117.557 117.557 117.429 0.128 RESID 17 (R): HA 4.297 4.297 4.153 0.144 RESID 17 (R): CA 54.610 54.610 58.119 -3.509 RESID 17 (R): H 8.343 8.343 8.228 0.115 RESID 18 (G): N 110.623 110.623 109.919 0.704 RESID 18 (G): CA 44.455 44.455 47.323 -2.868 RESID 18 (G): H 7.303 7.303 7.289 0.014 RESID 19 (C): N 117.667 117.667 115.502 2.165 RESID 19 (C): HA 4.902 4.902 4.762 0.140 RESID 19 (C): CA 58.254 58.254 57.622 0.632 RESID 19 (C): H 7.950 7.950 7.615 0.335 RESID 20 (Q): N 121.882 121.882 120.570 1.312 RESID 20 (Q): HA 5.104 5.104 3.932 1.172 RESID 20 (Q): CA 53.714 53.714 56.736 -3.022 RESID 20 (Q): H 8.615 8.615 8.614 0.001 RESID 21 (T): N 116.183 116.183 116.496 -0.313 RESID 21 (T): HA 4.847 4.847 5.143 -0.296 RESID 21 (T): CA 60.763 60.763 60.452 0.311 RESID 21 (T): H 9.557 9.557 7.959 1.598 RESID 22 (L): N 123.325 123.325 126.329 -3.004 RESID 22 (L): HA 3.777 3.777 4.985 -1.208 RESID 22 (L): CA 59.270 59.270 53.016 6.255 RESID 22 (L): H 9.257 9.257 9.076 0.181 RESID 23 (E): N 120.097 120.097 118.909 1.188 RESID 23 (E): HA 3.923 3.923 4.554 -0.631 RESID 23 (E): CA 61.241 61.241 55.779 5.462 RESID 23 (E): H 9.030 9.030 9.466 -0.436 RESID 24 (E): N 122.438 122.438 122.365 0.073 RESID 24 (E): HA 3.912 3.912 4.146 -0.234 RESID 24 (E): CA 59.270 59.270 60.138 -0.868 RESID 24 (E): H 7.734 7.734 8.970 -1.236 RESID 25 (L): N 123.263 123.263 120.349 2.914 RESID 25 (L): HA 4.132 4.132 3.961 0.171 RESID 25 (L): CA 58.314 58.314 57.950 0.363 RESID 25 (L): H 8.350 8.350 8.546 -0.196 RESID 26 (E): N 129.504 129.504 119.713 9.791 RESID 26 (E): HA 3.601 3.601 4.074 -0.473 RESID 26 (E): CA 60.942 60.942 59.238 1.704 RESID 26 (E): H 9.362 9.362 7.752 1.610 RESID 27 (E): N 121.392 121.392 118.308 3.084 RESID 27 (E): HA 3.857 3.857 4.050 -0.193 RESID 27 (E): CA 59.389 59.389 59.542 -0.153 RESID 27 (E): H 7.741 7.741 8.637 -0.896 RESID 28 (F): N 117.204 117.204 120.929 -3.725 RESID 28 (F): HA 4.297 4.297 4.143 0.154 RESID 28 (F): CA 60.823 60.823 61.323 -0.500 RESID 28 (F): H 7.392 7.392 8.353 -0.961 RESID 29 (T): N 107.601 107.601 112.848 -5.247 RESID 29 (T): HA 3.472 3.472 4.042 -0.570 RESID 29 (T): CA 63.989 63.989 64.402 -0.413 RESID 29 (T): H 8.220 8.220 7.851 0.369 RESID 30 (Q): N 116.862 116.862 118.167 -1.305 RESID 30 (Q): HA 3.729 3.729 4.126 -0.397 RESID 30 (Q): CA 57.478 57.478 58.755 -1.277 RESID 30 (Q): H 7.974 7.974 8.156 -0.182 RESID 31 (A): N 122.778 122.778 118.990 3.788 RESID 31 (A): HA 4.213 4.213 3.955 0.258 RESID 31 (A): CA 51.265 51.265 54.223 -2.958 RESID 31 (A): H 7.384 7.384 7.936 -0.552 RESID 32 (K): N 121.107 121.107 116.937 4.170 RESID 32 (K): HA 4.059 4.059 3.906 0.153 RESID 32 (K): CA 56.283 56.283 57.153 -0.870 RESID 32 (K): H 8.194 8.194 7.996 0.198 RESID 33 (R): N 126.754 126.754 118.762 7.992 RESID 33 (R): HA 4.269 4.269 4.376 -0.107 RESID 33 (R): CA 61.002 61.002 56.070 4.932 RESID 33 (R): H 8.690 8.690 7.662 1.028 RESID 34 (E): N 117.537 117.537 122.502 -4.965 RESID 34 (E): HA 3.857 3.857 4.199 -0.342 RESID 34 (E): CA 60.619 60.619 56.707 3.912 RESID 34 (E): H 9.236 9.236 8.705 0.531 RESID 35 (V): N 121.054 121.054 125.965 -4.911 RESID 35 (V): HA 3.674 3.674 3.739 -0.065 RESID 35 (V): CA 65.064 65.064 66.009 -0.945 RESID 35 (V): H 6.681 6.681 8.732 -2.051 RESID 36 (L): N 126.417 126.417 119.984 6.433 RESID 36 (L): HA 3.619 3.619 4.118 -0.499 RESID 36 (L): CA 58.792 58.792 57.706 1.087 RESID 36 (L): H 8.140 8.140 8.550 -0.410 RESID 37 (L): N 120.272 120.272 114.528 5.744 RESID 37 (L): HA 3.766 3.766 4.487 -0.721 RESID 37 (L): CA 58.911 58.911 56.050 2.861 RESID 37 (L): H 8.492 8.492 7.536 0.956 RESID 38 (V): N 122.614 122.614 122.555 0.059 RESID 38 (V): HA 3.601 3.601 3.832 -0.231 RESID 38 (V): CA 66.916 66.916 65.989 0.927 RESID 38 (V): H 7.508 7.508 8.235 -0.727 RESID 39 (T): N 120.141 120.141 111.778 8.363 RESID 39 (T): HA 3.678 3.678 4.018 -0.340 RESID 39 (T): CA 67.812 67.812 65.108 2.704 RESID 39 (T): H 7.626 7.626 7.425 0.201 RESID 40 (L): N 123.404 123.404 119.589 3.815 RESID 40 (L): HA 3.629 3.629 3.768 -0.139 RESID 40 (L): CA 58.433 58.433 59.534 -1.101 RESID 40 (L): H 8.644 8.644 7.932 0.712 RESID 41 (T): N 119.278 119.278 116.687 2.591 RESID 41 (T): HA 3.839 3.839 4.006 -0.167 RESID 41 (T): CA 67.573 67.573 67.559 0.014 RESID 41 (T): H 8.169 8.169 8.059 0.110 RESID 42 (R): N 124.625 124.625 120.683 3.942 RESID 42 (R): HA 4.004 4.004 3.748 0.256 RESID 42 (R): CA 59.867 59.867 59.209 0.659 RESID 42 (R): H 7.748 7.748 7.958 -0.210 RESID 43 (L): N 120.115 120.115 122.195 -2.080 RESID 43 (L): HA 3.894 3.894 4.096 -0.202 RESID 43 (L): CA 58.135 58.135 60.314 -2.179 RESID 43 (L): H 7.963 7.963 8.318 -0.355 RESID 44 (H): N 123.297 123.297 120.556 2.741 RESID 44 (H): HA 4.407 4.407 4.336 0.071 RESID 44 (H): CA 59.688 59.688 59.651 0.037 RESID 44 (H): H 8.454 8.454 8.144 0.310 RESID 45 (Q): N 124.648 124.648 117.850 6.798 RESID 45 (Q): HA 3.821 3.821 4.006 -0.185 RESID 45 (Q): CA 59.270 59.270 58.655 0.615 RESID 45 (Q): H 8.626 8.626 8.293 0.333 RESID 46 (R): N 117.047 117.047 120.781 -3.734 RESID 46 (R): HA 4.169 4.169 4.597 -0.428 RESID 46 (R): CA 56.641 56.641 59.221 -2.580 RESID 46 (R): H 7.628 7.628 7.959 -0.331 RESID 47 (G): N 109.401 109.401 106.987 2.414 RESID 47 (G): CA 46.128 46.128 47.258 -1.130 RESID 47 (G): H 7.763 7.763 8.266 -0.503 RESID 48 (V): N 118.932 118.932 115.336 3.596 RESID 48 (V): HA 3.801 3.801 4.162 -0.361 RESID 48 (V): CA 64.168 64.168 61.708 2.460 RESID 48 (V): H 7.787 7.787 7.792 -0.005 RESID 49 (I): N 110.494 110.494 118.699 -8.205 RESID 49 (I): HA 5.214 5.214 3.809 1.405 RESID 49 (I): CA 58.075 58.075 61.644 -3.569 RESID 49 (I): H 6.766 6.766 7.394 -0.628 RESID 50 (Y): N 120.330 120.330 120.755 -0.425 RESID 50 (Y): HA 4.884 4.884 4.450 0.434 RESID 50 (Y): CA 55.805 55.805 60.093 -4.287 RESID 50 (Y): H 9.025 9.025 8.366 0.659 RESID 51 (R): N 120.608 120.608 112.596 8.012 RESID 51 (R): HA 4.957 4.957 4.822 0.135 RESID 51 (R): CA 53.834 53.834 53.669 0.165 RESID 51 (R): H 8.511 8.511 7.696 0.815 RESID 52 (K): N 121.992 121.992 123.218 -1.226 RESID 52 (K): HA 4.371 4.371 4.852 -0.481 RESID 52 (K): CA 55.626 55.626 54.432 1.194 RESID 52 (K): H 8.324 8.324 9.066 -0.742 RESID 53 (W): N 121.803 121.803 130.971 -9.168 RESID 53 (W): HA 4.996 4.996 4.351 0.645 RESID 53 (W): CA 56.462 56.462 56.982 -0.520 RESID 53 (W): H 8.457 8.457 8.295 0.162 RESID 54 (R): N 127.059 127.059 127.170 -0.111 RESID 54 (R): HA 4.462 4.462 4.430 0.032 RESID 54 (R): CA 55.088 55.088 54.721 0.367 RESID 54 (R): H 9.555 9.555 8.537 1.018 RESID 55 (H): N 127.930 127.930 124.016 3.914 RESID 55 (H): HA 5.089 5.089 4.677 0.412 RESID 55 (H): CA 55.984 55.984 56.303 -0.319 RESID 55 (H): H 9.019 9.019 8.644 0.375 RESID 56 (F): N 125.912 125.912 121.696 4.216 RESID 56 (F): HA 4.627 4.627 4.762 -0.135 RESID 56 (F): CA 58.195 58.195 55.365 2.830 RESID 56 (F): H 8.707 8.707 9.094 -0.387 RESID 57 (S): N 124.434 124.434 117.488 6.946 RESID 57 (S): HA 3.727 3.727 5.356 -1.629 RESID 57 (S): CA 58.433 58.433 57.151 1.282 RESID 57 (S): H 8.829 8.829 8.397 0.432 RESID 58 (G): N 108.465 108.465 113.587 -5.122 RESID 58 (G): CA 45.769 45.769 44.272 1.497 RESID 58 (G): H 8.456 8.456 9.252 -0.796 RESID 59 (R): N 122.424 122.424 125.068 -2.644 RESID 59 (R): HA 4.381 4.381 4.004 0.377 RESID 59 (R): CA 54.849 54.849 56.820 -1.971 RESID 59 (R): H 7.803 7.803 9.543 -1.740 RESID 60 (K): N 121.613 121.613 115.569 6.044 RESID 60 (K): HA 5.041 5.041 4.008 1.033 RESID 60 (K): CA 55.122 55.122 56.134 -1.012 RESID 60 (K): H 7.912 7.912 8.592 -0.680 RESID 61 (Y): N 122.435 122.435 121.405 1.030 RESID 61 (Y): HA 4.902 4.902 4.729 0.173 RESID 61 (Y): CA 56.522 56.522 57.110 -0.588 RESID 61 (Y): H 8.883 8.883 7.983 0.900 RESID 62 (R): N 127.580 127.580 122.801 4.779 RESID 62 (R): HA 3.766 3.766 5.182 -1.416 RESID 62 (R): CA 56.402 56.402 56.000 0.402 RESID 62 (R): H 9.197 9.197 8.437 0.760 RESID 63 (E): N 124.048 124.048 124.377 -0.329 RESID 63 (E): HA 4.426 4.426 4.653 -0.227 RESID 63 (E): CA 53.834 53.834 55.023 -1.189 RESID 63 (E): H 8.525 8.525 9.517 -0.992 RESID 64 (Y): N 121.860 121.860 122.423 -0.563 RESID 64 (Y): HA 4.536 4.536 4.051 0.485 RESID 64 (Y): CA 57.358 57.358 58.230 -0.872 RESID 64 (Y): H 8.578 8.578 8.993 -0.415 RESID 65 (C): N 119.180 119.180 122.852 -3.672 RESID 65 (C): HA 4.756 4.756 4.773 -0.017 RESID 65 (C): CA 53.177 53.177 57.626 -4.449 RESID 65 (C): H 8.313 8.313 8.328 -0.015 RESID 66 (L): N 125.298 125.298 126.266 -0.968 RESID 66 (L): HA 4.151 4.151 4.960 -0.809 RESID 66 (L): CA 55.805 55.805 53.250 2.555 RESID 66 (L): H 8.917 8.917 9.183 -0.266 RESID 67 (K): N 126.834 126.834 124.142 2.692 RESID 67 (K): HA 4.169 4.169 4.934 -0.765 RESID 67 (K): CA 57.478 57.478 53.895 3.583 RESID 67 (K): H 7.966 7.966 9.223 -1.257 RESID 68 (H): N 122.718 122.718 127.410 -4.692 RESID 68 (H): HA 4.583 4.583 4.902 -0.319 RESID 68 (H): CA 55.566 55.566 57.328 -1.762 RESID 68 (H): H 8.648 8.648 9.212 -0.564 RESID 69 (R): N 125.371 125.371 120.530 4.841 RESID 69 (R): HA 4.093 4.093 4.037 0.056 RESID 69 (R): CA 56.940 56.940 59.620 -2.680 RESID 69 (R): H 8.334 8.334 7.954 0.380 RESID 70 (D): N 123.332 123.332 118.575 4.757 RESID 70 (D): HA 4.427 4.427 4.345 0.082 RESID 70 (D): CA 54.908 54.908 56.721 -1.813 RESID 70 (D): H 8.400 8.400 7.898 0.502 RESID 71 (E): N 123.365 123.365 116.749 6.616 RESID 71 (E): HA 4.077 4.077 4.157 -0.080 RESID 71 (E): CA 57.484 57.484 57.099 0.385 RESID 71 (E): H 8.300 8.300 7.879 0.421 RESID 72 (L): N 123.444 123.444 122.318 1.126 RESID 72 (L): HA 4.114 4.114 4.209 -0.095 RESID 72 (L): CA 55.865 55.865 57.921 -2.056 RESID 72 (L): H 8.038 8.038 8.297 -0.259 RESID 73 (A): N 125.204 125.204 123.389 1.815 RESID 73 (A): HA 4.041 4.041 4.125 -0.084 RESID 73 (A): CA 53.475 53.475 54.495 -1.020 RESID 73 (A): H 7.890 7.890 7.744 0.146 RESID 74 (D): N 120.369 120.369 118.581 1.788 RESID 74 (D): HA 4.407 4.407 4.303 0.104 RESID 74 (D): CA 54.790 54.790 56.481 -1.692 RESID 74 (D): H 7.980 7.980 8.258 -0.278 RESID 75 (L): N 123.629 123.629 120.728 2.901 RESID 75 (L): HA 3.978 3.978 4.010 -0.032 RESID 75 (L): CA 56.343 56.343 57.472 -1.129 RESID 75 (L): H 7.902 7.902 7.674 0.228 RESID 76 (E): N 120.501 120.501 118.350 2.151 RESID 76 (E): HA 3.949 3.949 4.002 -0.053 RESID 76 (E): CA 57.239 57.239 58.979 -1.740 RESID 76 (E): H 7.994 7.994 7.509 0.485 RESID 77 (H): N 119.010 119.010 117.609 1.401 RESID 77 (H): HA 4.399 4.399 4.361 0.038 RESID 77 (H): CA 56.044 56.044 58.164 -2.120 RESID 77 (H): H 7.959 7.959 7.541 0.418 N HA C CA CB H RESID 5 (S): 8.334 0.011 ----- -1.502 ----- 0.536 RESID 6 (L): 4.551 -0.674 ----- 4.578 ----- 1.359 RESID 7 (T): 0.259 -1.016 ----- 7.112 ----- -0.836 RESID 8 (Q): -0.564 -0.405 ----- -0.002 ----- -1.463 RESID 9 (L): 0.148 0.074 ----- -1.547 ----- 0.256 RESID 10 (I): -2.210 -0.657 ----- 1.560 ----- 0.357 RESID 11 (L): -0.939 -0.456 ----- 0.708 ----- -0.573 RESID 12 (I): 3.666 -0.063 ----- -0.479 ----- 0.216 RESID 13 (R): 5.260 -0.367 ----- -1.411 ----- -0.107 RESID 14 (L): -1.825 0.455 ----- -1.792 ----- -0.047 RESID 15 (S): 1.605 0.044 ----- 1.215 ----- 0.152 RESID 16 (N): 3.035 0.059 ----- -0.076 ----- -0.530 RESID 17 (R): 0.128 0.144 ----- -3.509 ----- 0.115 RESID 18 (G): 0.704 ----- ----- -2.868 ----- 0.014 RESID 19 (C): 2.165 0.140 ----- 0.632 ----- 0.335 RESID 20 (Q): 1.312 1.172 ----- -3.022 ----- 0.001 RESID 21 (T): -0.313 -0.296 ----- 0.311 ----- 1.598 RESID 22 (L): -3.004 -1.208 ----- 6.255 ----- 0.181 RESID 23 (E): 1.188 -0.631 ----- 5.462 ----- -0.436 RESID 24 (E): 0.073 -0.234 ----- -0.868 ----- -1.236 RESID 25 (L): 2.914 0.171 ----- 0.363 ----- -0.196 RESID 26 (E): 9.791 -0.473 ----- 1.704 ----- 1.610 RESID 27 (E): 3.084 -0.193 ----- -0.153 ----- -0.896 RESID 28 (F): -3.725 0.154 ----- -0.500 ----- -0.961 RESID 29 (T): -5.247 -0.570 ----- -0.413 ----- 0.369 RESID 30 (Q): -1.305 -0.397 ----- -1.277 ----- -0.182 RESID 31 (A): 3.788 0.258 ----- -2.958 ----- -0.552 RESID 32 (K): 4.170 0.153 ----- -0.870 ----- 0.198 RESID 33 (R): 7.992 -0.107 ----- 4.932 ----- 1.028 RESID 34 (E): -4.965 -0.342 ----- 3.912 ----- 0.531 RESID 35 (V): -4.911 -0.065 ----- -0.945 ----- -2.051 RESID 36 (L): 6.433 -0.499 ----- 1.087 ----- -0.410 RESID 37 (L): 5.744 -0.721 ----- 2.861 ----- 0.956 RESID 38 (V): 0.059 -0.231 ----- 0.927 ----- -0.727 RESID 39 (T): 8.363 -0.340 ----- 2.704 ----- 0.201 RESID 40 (L): 3.815 -0.139 ----- -1.101 ----- 0.712 RESID 41 (T): 2.591 -0.167 ----- 0.014 ----- 0.110 RESID 42 (R): 3.942 0.256 ----- 0.659 ----- -0.210 RESID 43 (L): -2.080 -0.202 ----- -2.179 ----- -0.355 RESID 44 (H): 2.741 0.071 ----- 0.037 ----- 0.310 RESID 45 (Q): 6.798 -0.185 ----- 0.615 ----- 0.333 RESID 46 (R): -3.734 -0.428 ----- -2.580 ----- -0.331 RESID 47 (G): 2.414 ----- ----- -1.130 ----- -0.503 RESID 48 (V): 3.596 -0.361 ----- 2.460 ----- -0.005 RESID 49 (I): -8.205 1.405 ----- -3.569 ----- -0.628 RESID 50 (Y): -0.425 0.434 ----- -4.287 ----- 0.659 RESID 51 (R): 8.012 0.135 ----- 0.165 ----- 0.815 RESID 52 (K): -1.226 -0.481 ----- 1.194 ----- -0.742 RESID 53 (W): -9.168 0.645 ----- -0.520 ----- 0.162 RESID 54 (R): -0.111 0.032 ----- 0.367 ----- 1.018 RESID 55 (H): 3.914 0.412 ----- -0.319 ----- 0.375 RESID 56 (F): 4.216 -0.135 ----- 2.830 ----- -0.387 RESID 57 (S): 6.946 -1.629 ----- 1.282 ----- 0.432 RESID 58 (G): -5.122 ----- ----- 1.497 ----- -0.796 RESID 59 (R): -2.644 0.377 ----- -1.971 ----- -1.740 RESID 60 (K): 6.044 1.033 ----- -1.012 ----- -0.680 RESID 61 (Y): 1.030 0.173 ----- -0.588 ----- 0.900 RESID 62 (R): 4.779 -1.416 ----- 0.402 ----- 0.760 RESID 63 (E): -0.329 -0.227 ----- -1.189 ----- -0.992 RESID 64 (Y): -0.563 0.485 ----- -0.872 ----- -0.415 RESID 65 (C): -3.672 -0.017 ----- -4.449 ----- -0.015 RESID 66 (L): -0.968 -0.809 ----- 2.555 ----- -0.266 RESID 67 (K): 2.692 -0.765 ----- 3.583 ----- -1.257 RESID 68 (H): -4.692 -0.319 ----- -1.762 ----- -0.564 RESID 69 (R): 4.841 0.056 ----- -2.680 ----- 0.380 RESID 70 (D): 4.757 0.082 ----- -1.813 ----- 0.502 RESID 71 (E): 6.616 -0.080 ----- 0.385 ----- 0.421 RESID 72 (L): 1.126 -0.095 ----- -2.056 ----- -0.259 RESID 73 (A): 1.815 -0.084 ----- -1.020 ----- 0.146 RESID 74 (D): 1.788 0.104 ----- -1.692 ----- -0.278 RESID 75 (L): 2.901 -0.032 ----- -1.129 ----- 0.228 RESID 76 (E): 2.151 -0.053 ----- -1.740 ----- 0.485 RESID 77 (H): 1.401 0.038 ----- -2.120 ----- 0.418 DATA CS_STAT_INFO N RMS: 4.195 ppm Count: 74 Average Difference: -1.444 +/- 3.965 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 77 Average Difference: 0.121 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.345 ppm Count: 74 Average Difference: 0.052 +/- 2.360 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 74 Average Difference: 0.038 +/- 0.712 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.851 3.563 RESID 4 (L): HA 4.352 4.352 4.279 0.073 RESID 4 (L): CA 54.670 54.670 56.509 -1.839 RESID 4 (L): H 7.844 7.844 8.065 -0.221 RESID 5 (S): N 120.078 120.078 113.280 6.798 RESID 5 (S): HA 4.279 4.279 4.307 -0.028 RESID 5 (S): CA 57.119 57.119 58.583 -1.464 RESID 5 (S): H 8.615 8.615 8.045 0.570 RESID 6 (L): N 124.468 124.468 119.518 4.950 RESID 6 (L): HA 3.923 3.923 4.462 -0.539 RESID 6 (L): CA 58.493 58.493 53.893 4.600 RESID 6 (L): H 8.719 8.719 7.320 1.399 RESID 7 (T): N 115.018 115.018 114.849 0.169 RESID 7 (T): HA 3.344 3.344 4.330 -0.986 RESID 7 (T): CA 68.469 68.469 61.380 7.089 RESID 7 (T): H 7.986 7.986 8.778 -0.792 RESID 8 (Q): N 120.628 120.628 119.787 0.841 RESID 8 (Q): HA 3.729 3.729 4.174 -0.445 RESID 8 (Q): CA 59.628 59.628 59.012 0.616 RESID 8 (Q): H 7.398 7.398 8.826 -1.428 RESID 9 (L): N 121.103 121.103 118.173 2.930 RESID 9 (L): HA 3.959 3.959 4.083 -0.124 RESID 9 (L): CA 58.553 58.553 58.005 0.548 RESID 9 (L): H 8.324 8.324 7.577 0.747 RESID 10 (I): N 119.788 119.788 122.820 -3.032 RESID 10 (I): HA 3.226 3.226 3.910 -0.684 RESID 10 (I): CA 66.319 66.319 64.672 1.647 RESID 10 (I): H 8.149 8.149 8.245 -0.096 RESID 11 (L): N 119.842 119.842 121.317 -1.475 RESID 11 (L): HA 3.692 3.692 4.026 -0.334 RESID 11 (L): CA 58.911 58.911 57.868 1.043 RESID 11 (L): H 7.847 7.847 8.305 -0.458 RESID 12 (I): N 123.069 123.069 118.919 4.150 RESID 12 (I): HA 3.519 3.519 3.720 -0.201 RESID 12 (I): CA 65.243 65.243 65.364 -0.121 RESID 12 (I): H 8.323 8.323 7.506 0.817 RESID 13 (R): N 124.216 124.216 120.438 3.778 RESID 13 (R): HA 3.619 3.619 4.060 -0.441 RESID 13 (R): CA 57.717 57.717 59.682 -1.965 RESID 13 (R): H 7.796 7.796 7.800 -0.004 RESID 14 (L): N 118.657 118.657 119.268 -0.611 RESID 14 (L): HA 4.371 4.371 3.630 0.741 RESID 14 (L): CA 56.641 56.641 58.866 -2.225 RESID 14 (L): H 8.450 8.450 8.223 0.227 RESID 15 (S): N 116.873 116.873 113.928 2.945 RESID 15 (S): HA 3.949 3.949 4.035 -0.086 RESID 15 (S): CA 61.540 61.540 59.878 1.662 RESID 15 (S): H 7.864 7.864 7.985 -0.121 RESID 16 (N): N 118.994 118.994 118.524 0.470 RESID 16 (N): HA 4.491 4.491 4.689 -0.198 RESID 16 (N): CA 55.626 55.626 55.592 0.034 RESID 16 (N): H 7.804 7.804 8.649 -0.845 RESID 17 (R): N 117.557 117.557 119.527 -1.970 RESID 17 (R): HA 4.297 4.297 4.090 0.207 RESID 17 (R): CA 54.610 54.610 59.245 -4.636 RESID 17 (R): H 8.343 8.343 8.315 0.028 RESID 18 (G): N 110.623 110.623 109.190 1.433 RESID 18 (G): CA 44.455 44.455 47.450 -2.995 RESID 18 (G): H 7.303 7.303 7.840 -0.537 RESID 19 (C): N 117.667 117.667 115.936 1.731 RESID 19 (C): HA 4.902 4.902 4.682 0.220 RESID 19 (C): CA 58.254 58.254 58.546 -0.292 RESID 19 (C): H 7.950 7.950 7.525 0.425 RESID 20 (Q): N 121.882 121.882 120.252 1.630 RESID 20 (Q): HA 5.104 5.104 3.956 1.148 RESID 20 (Q): CA 53.714 53.714 56.827 -3.113 RESID 20 (Q): H 8.615 8.615 8.755 -0.140 RESID 21 (T): N 116.183 116.183 116.662 -0.479 RESID 21 (T): HA 4.847 4.847 4.887 -0.040 RESID 21 (T): CA 60.763 60.763 61.358 -0.595 RESID 21 (T): H 9.557 9.557 7.988 1.569 RESID 22 (L): N 123.325 123.325 123.651 -0.326 RESID 22 (L): HA 3.777 3.777 4.947 -1.170 RESID 22 (L): CA 59.270 59.270 53.157 6.112 RESID 22 (L): H 9.257 9.257 9.053 0.204 RESID 23 (E): N 120.097 120.097 118.617 1.480 RESID 23 (E): HA 3.923 3.923 4.361 -0.438 RESID 23 (E): CA 61.241 61.241 55.273 5.968 RESID 23 (E): H 9.030 9.030 9.412 -0.382 RESID 24 (E): N 122.438 122.438 121.129 1.309 RESID 24 (E): HA 3.912 3.912 4.002 -0.090 RESID 24 (E): CA 59.270 59.270 60.308 -1.038 RESID 24 (E): H 7.734 7.734 8.363 -0.629 RESID 25 (L): N 123.263 123.263 120.102 3.161 RESID 25 (L): HA 4.132 4.132 3.966 0.166 RESID 25 (L): CA 58.314 58.314 57.792 0.522 RESID 25 (L): H 8.350 8.350 8.217 0.133 RESID 26 (E): N 129.504 129.504 119.226 10.278 RESID 26 (E): HA 3.601 3.601 3.867 -0.266 RESID 26 (E): CA 60.942 60.942 58.734 2.208 RESID 26 (E): H 9.362 9.362 7.483 1.879 RESID 27 (E): N 121.392 121.392 118.301 3.091 RESID 27 (E): HA 3.857 3.857 3.725 0.132 RESID 27 (E): CA 59.389 59.389 58.891 0.499 RESID 27 (E): H 7.741 7.741 8.260 -0.519 RESID 28 (F): N 117.204 117.204 120.752 -3.548 RESID 28 (F): HA 4.297 4.297 4.147 0.150 RESID 28 (F): CA 60.823 60.823 60.974 -0.150 RESID 28 (F): H 7.392 7.392 8.254 -0.862 RESID 29 (T): N 107.601 107.601 112.939 -5.338 RESID 29 (T): HA 3.472 3.472 4.081 -0.609 RESID 29 (T): CA 63.989 63.989 64.553 -0.564 RESID 29 (T): H 8.220 8.220 7.751 0.469 RESID 30 (Q): N 116.862 116.862 115.893 0.969 RESID 30 (Q): HA 3.729 3.729 4.177 -0.448 RESID 30 (Q): CA 57.478 57.478 57.154 0.324 RESID 30 (Q): H 7.974 7.974 7.413 0.561 RESID 31 (A): N 122.778 122.778 114.609 8.169 RESID 31 (A): HA 4.213 4.213 4.179 0.034 RESID 31 (A): CA 51.265 51.265 53.074 -1.809 RESID 31 (A): H 7.384 7.384 7.726 -0.342 RESID 32 (K): N 121.107 121.107 117.537 3.570 RESID 32 (K): HA 4.059 4.059 3.965 0.094 RESID 32 (K): CA 56.283 56.283 57.701 -1.418 RESID 32 (K): H 8.194 8.194 8.146 0.048 RESID 33 (R): N 126.754 126.754 118.871 7.883 RESID 33 (R): HA 4.269 4.269 4.519 -0.250 RESID 33 (R): CA 61.002 61.002 55.231 5.771 RESID 33 (R): H 8.690 8.690 7.722 0.968 RESID 34 (E): N 117.537 117.537 121.021 -3.484 RESID 34 (E): HA 3.857 3.857 4.142 -0.285 RESID 34 (E): CA 60.619 60.619 57.142 3.477 RESID 34 (E): H 9.236 9.236 8.676 0.560 RESID 35 (V): N 121.054 121.054 126.332 -5.278 RESID 35 (V): HA 3.674 3.674 3.604 0.070 RESID 35 (V): CA 65.064 65.064 66.624 -1.560 RESID 35 (V): H 6.681 6.681 8.906 -2.225 RESID 36 (L): N 126.417 126.417 120.225 6.192 RESID 36 (L): HA 3.619 3.619 4.108 -0.489 RESID 36 (L): CA 58.792 58.792 57.925 0.867 RESID 36 (L): H 8.140 8.140 8.457 -0.317 RESID 37 (L): N 120.272 120.272 120.322 -0.050 RESID 37 (L): HA 3.766 3.766 3.919 -0.153 RESID 37 (L): CA 58.911 58.911 57.903 1.008 RESID 37 (L): H 8.492 8.492 7.856 0.636 RESID 38 (V): N 122.614 122.614 120.389 2.225 RESID 38 (V): HA 3.601 3.601 3.693 -0.092 RESID 38 (V): CA 66.916 66.916 65.586 1.330 RESID 38 (V): H 7.508 7.508 8.301 -0.793 RESID 39 (T): N 120.141 120.141 112.015 8.126 RESID 39 (T): HA 3.678 3.678 3.790 -0.112 RESID 39 (T): CA 67.812 67.812 65.332 2.480 RESID 39 (T): H 7.626 7.626 8.102 -0.476 RESID 40 (L): N 123.404 123.404 121.362 2.042 RESID 40 (L): HA 3.629 3.629 3.757 -0.128 RESID 40 (L): CA 58.433 58.433 59.638 -1.205 RESID 40 (L): H 8.644 8.644 8.042 0.602 RESID 41 (T): N 119.278 119.278 117.046 2.232 RESID 41 (T): HA 3.839 3.839 3.982 -0.143 RESID 41 (T): CA 67.573 67.573 67.391 0.182 RESID 41 (T): H 8.169 8.169 7.844 0.325 RESID 42 (R): N 124.625 124.625 120.421 4.204 RESID 42 (R): HA 4.004 4.004 3.829 0.175 RESID 42 (R): CA 59.867 59.867 59.066 0.801 RESID 42 (R): H 7.748 7.748 8.486 -0.738 RESID 43 (L): N 120.115 120.115 122.756 -2.641 RESID 43 (L): HA 3.894 3.894 4.076 -0.182 RESID 43 (L): CA 58.135 58.135 60.494 -2.359 RESID 43 (L): H 7.963 7.963 8.410 -0.447 RESID 44 (H): N 123.297 123.297 120.759 2.538 RESID 44 (H): HA 4.407 4.407 4.346 0.061 RESID 44 (H): CA 59.688 59.688 59.402 0.286 RESID 44 (H): H 8.454 8.454 7.857 0.597 RESID 45 (Q): N 124.648 124.648 118.373 6.275 RESID 45 (Q): HA 3.821 3.821 3.929 -0.108 RESID 45 (Q): CA 59.270 59.270 59.048 0.222 RESID 45 (Q): H 8.626 8.626 8.392 0.234 RESID 46 (R): N 117.047 117.047 120.494 -3.447 RESID 46 (R): HA 4.169 4.169 4.423 -0.254 RESID 46 (R): CA 56.641 56.641 59.165 -2.524 RESID 46 (R): H 7.628 7.628 8.322 -0.694 RESID 47 (G): N 109.401 109.401 107.094 2.307 RESID 47 (G): CA 46.128 46.128 47.395 -1.267 RESID 47 (G): H 7.763 7.763 8.319 -0.556 RESID 48 (V): N 118.932 118.932 115.990 2.942 RESID 48 (V): HA 3.801 3.801 4.031 -0.230 RESID 48 (V): CA 64.168 64.168 62.588 1.580 RESID 48 (V): H 7.787 7.787 7.676 0.111 RESID 49 (I): N 110.494 110.494 117.846 -7.352 RESID 49 (I): HA 5.214 5.214 3.969 1.245 RESID 49 (I): CA 58.075 58.075 61.357 -3.282 RESID 49 (I): H 6.766 6.766 7.286 -0.520 RESID 50 (Y): N 120.330 120.330 118.086 2.244 RESID 50 (Y): HA 4.884 4.884 4.541 0.343 RESID 50 (Y): CA 55.805 55.805 59.577 -3.772 RESID 50 (Y): H 9.025 9.025 8.241 0.784 RESID 51 (R): N 120.608 120.608 112.515 8.093 RESID 51 (R): HA 4.957 4.957 5.343 -0.386 RESID 51 (R): CA 53.834 53.834 53.558 0.276 RESID 51 (R): H 8.511 8.511 7.471 1.040 RESID 52 (K): N 121.992 121.992 123.104 -1.112 RESID 52 (K): HA 4.371 4.371 4.995 -0.624 RESID 52 (K): CA 55.626 55.626 54.405 1.221 RESID 52 (K): H 8.324 8.324 9.189 -0.865 RESID 53 (W): N 121.803 121.803 129.537 -7.734 RESID 53 (W): HA 4.996 4.996 4.550 0.446 RESID 53 (W): CA 56.462 56.462 55.980 0.482 RESID 53 (W): H 8.457 8.457 7.801 0.656 RESID 54 (R): N 127.059 127.059 126.224 0.835 RESID 54 (R): HA 4.462 4.462 4.443 0.019 RESID 54 (R): CA 55.088 55.088 54.344 0.744 RESID 54 (R): H 9.555 9.555 8.407 1.148 RESID 55 (H): N 127.930 127.930 117.173 10.757 RESID 55 (H): HA 5.089 5.089 5.184 -0.095 RESID 55 (H): CA 55.984 55.984 54.791 1.193 RESID 55 (H): H 9.019 9.019 8.351 0.668 RESID 56 (F): N 125.912 125.912 121.198 4.714 RESID 56 (F): HA 4.627 4.627 4.799 -0.172 RESID 56 (F): CA 58.195 58.195 56.475 1.720 RESID 56 (F): H 8.707 8.707 8.937 -0.230 RESID 57 (S): N 124.434 124.434 117.427 7.007 RESID 57 (S): HA 3.727 3.727 5.404 -1.677 RESID 57 (S): CA 58.433 58.433 56.810 1.623 RESID 57 (S): H 8.829 8.829 8.433 0.396 RESID 58 (G): N 108.465 108.465 113.721 -5.256 RESID 58 (G): CA 45.769 45.769 44.166 1.603 RESID 58 (G): H 8.456 8.456 8.948 -0.492 RESID 59 (R): N 122.424 122.424 125.406 -2.982 RESID 59 (R): HA 4.381 4.381 3.972 0.409 RESID 59 (R): CA 54.849 54.849 56.717 -1.868 RESID 59 (R): H 7.803 7.803 9.475 -1.672 RESID 60 (K): N 121.613 121.613 115.548 6.065 RESID 60 (K): HA 5.041 5.041 3.980 1.061 RESID 60 (K): CA 55.122 55.122 56.130 -1.008 RESID 60 (K): H 7.912 7.912 8.604 -0.692 RESID 61 (Y): N 122.435 122.435 121.484 0.951 RESID 61 (Y): HA 4.902 4.902 4.730 0.172 RESID 61 (Y): CA 56.522 56.522 57.398 -0.876 RESID 61 (Y): H 8.883 8.883 7.938 0.945 RESID 62 (R): N 127.580 127.580 124.191 3.389 RESID 62 (R): HA 3.766 3.766 5.133 -1.367 RESID 62 (R): CA 56.402 56.402 56.103 0.299 RESID 62 (R): H 9.197 9.197 8.642 0.555 RESID 63 (E): N 124.048 124.048 126.858 -2.810 RESID 63 (E): HA 4.426 4.426 4.611 -0.185 RESID 63 (E): CA 53.834 53.834 54.642 -0.808 RESID 63 (E): H 8.525 8.525 9.486 -0.961 RESID 64 (Y): N 121.860 121.860 127.458 -5.598 RESID 64 (Y): HA 4.536 4.536 3.816 0.720 RESID 64 (Y): CA 57.358 57.358 57.852 -0.494 RESID 64 (Y): H 8.578 8.578 8.602 -0.024 RESID 65 (C): N 119.180 119.180 121.687 -2.507 RESID 65 (C): HA 4.756 4.756 4.510 0.246 RESID 65 (C): CA 53.177 53.177 57.418 -4.241 RESID 65 (C): H 8.313 8.313 8.125 0.188 RESID 66 (L): N 125.298 125.298 124.224 1.074 RESID 66 (L): HA 4.151 4.151 5.085 -0.934 RESID 66 (L): CA 55.805 55.805 53.116 2.689 RESID 66 (L): H 8.917 8.917 8.854 0.063 RESID 67 (K): N 126.834 126.834 121.944 4.890 RESID 67 (K): HA 4.169 4.169 4.735 -0.566 RESID 67 (K): CA 57.478 57.478 54.662 2.816 RESID 67 (K): H 7.966 7.966 9.186 -1.220 RESID 68 (H): N 122.718 122.718 122.921 -0.203 RESID 68 (H): HA 4.583 4.583 4.540 0.043 RESID 68 (H): CA 55.566 55.566 57.151 -1.585 RESID 68 (H): H 8.648 8.648 8.464 0.184 RESID 69 (R): N 125.371 125.371 127.115 -1.744 RESID 69 (R): HA 4.093 4.093 4.355 -0.262 RESID 69 (R): CA 56.940 56.940 56.368 0.572 RESID 69 (R): H 8.334 8.334 8.874 -0.540 RESID 70 (D): N 123.332 123.332 122.958 0.374 RESID 70 (D): HA 4.427 4.427 4.466 -0.039 RESID 70 (D): CA 54.908 54.908 54.945 -0.037 RESID 70 (D): H 8.400 8.400 8.073 0.327 RESID 71 (E): N 123.365 123.365 127.368 -4.003 RESID 71 (E): HA 4.077 4.077 3.966 0.111 RESID 71 (E): CA 57.484 57.484 57.563 -0.079 RESID 71 (E): H 8.300 8.300 8.231 0.069 RESID 72 (L): N 123.444 123.444 127.959 -4.515 RESID 72 (L): HA 4.114 4.114 3.961 0.153 RESID 72 (L): CA 55.865 55.865 58.679 -2.814 RESID 72 (L): H 8.038 8.038 8.694 -0.656 RESID 73 (A): N 125.204 125.204 122.872 2.332 RESID 73 (A): HA 4.041 4.041 3.978 0.063 RESID 73 (A): CA 53.475 53.475 55.182 -1.707 RESID 73 (A): H 7.890 7.890 8.353 -0.463 RESID 74 (D): N 120.369 120.369 117.981 2.388 RESID 74 (D): HA 4.407 4.407 4.336 0.071 RESID 74 (D): CA 54.790 54.790 56.075 -1.285 RESID 74 (D): H 7.980 7.980 7.990 -0.010 RESID 75 (L): N 123.629 123.629 121.260 2.369 RESID 75 (L): HA 3.978 3.978 3.968 0.010 RESID 75 (L): CA 56.343 56.343 57.699 -1.355 RESID 75 (L): H 7.902 7.902 8.463 -0.561 RESID 76 (E): N 120.501 120.501 118.609 1.892 RESID 76 (E): HA 3.949 3.949 4.048 -0.099 RESID 76 (E): CA 57.239 57.239 58.909 -1.670 RESID 76 (E): H 7.994 7.994 7.890 0.104 RESID 77 (H): N 119.010 119.010 117.910 1.100 RESID 77 (H): HA 4.399 4.399 4.322 0.077 RESID 77 (H): CA 56.044 56.044 58.511 -2.467 RESID 77 (H): H 7.959 7.959 7.728 0.231 N HA C CA CB H RESID 5 (S): 6.798 -0.028 ----- -1.464 ----- 0.570 RESID 6 (L): 4.950 -0.539 ----- 4.600 ----- 1.399 RESID 7 (T): 0.169 -0.986 ----- 7.089 ----- -0.792 RESID 8 (Q): 0.841 -0.445 ----- 0.616 ----- -1.428 RESID 9 (L): 2.930 -0.124 ----- 0.548 ----- 0.747 RESID 10 (I): -3.032 -0.684 ----- 1.647 ----- -0.096 RESID 11 (L): -1.475 -0.334 ----- 1.043 ----- -0.458 RESID 12 (I): 4.150 -0.201 ----- -0.121 ----- 0.817 RESID 13 (R): 3.778 -0.441 ----- -1.965 ----- -0.004 RESID 14 (L): -0.611 0.741 ----- -2.225 ----- 0.227 RESID 15 (S): 2.945 -0.086 ----- 1.662 ----- -0.121 RESID 16 (N): 0.470 -0.198 ----- 0.034 ----- -0.845 RESID 17 (R): -1.970 0.207 ----- -4.636 ----- 0.028 RESID 18 (G): 1.433 ----- ----- -2.995 ----- -0.537 RESID 19 (C): 1.731 0.220 ----- -0.292 ----- 0.425 RESID 20 (Q): 1.630 1.148 ----- -3.113 ----- -0.140 RESID 21 (T): -0.479 -0.040 ----- -0.595 ----- 1.569 RESID 22 (L): -0.326 -1.170 ----- 6.112 ----- 0.204 RESID 23 (E): 1.480 -0.438 ----- 5.968 ----- -0.382 RESID 24 (E): 1.309 -0.090 ----- -1.038 ----- -0.629 RESID 25 (L): 3.161 0.166 ----- 0.522 ----- 0.133 RESID 26 (E): 10.278 -0.266 ----- 2.208 ----- 1.879 RESID 27 (E): 3.091 0.132 ----- 0.499 ----- -0.519 RESID 28 (F): -3.548 0.150 ----- -0.150 ----- -0.862 RESID 29 (T): -5.338 -0.609 ----- -0.564 ----- 0.469 RESID 30 (Q): 0.969 -0.448 ----- 0.324 ----- 0.561 RESID 31 (A): 8.169 0.034 ----- -1.809 ----- -0.342 RESID 32 (K): 3.570 0.094 ----- -1.418 ----- 0.048 RESID 33 (R): 7.883 -0.250 ----- 5.771 ----- 0.968 RESID 34 (E): -3.484 -0.285 ----- 3.477 ----- 0.560 RESID 35 (V): -5.278 0.070 ----- -1.560 ----- -2.225 RESID 36 (L): 6.192 -0.489 ----- 0.867 ----- -0.317 RESID 37 (L): -0.050 -0.153 ----- 1.008 ----- 0.636 RESID 38 (V): 2.225 -0.092 ----- 1.330 ----- -0.793 RESID 39 (T): 8.126 -0.112 ----- 2.480 ----- -0.476 RESID 40 (L): 2.042 -0.128 ----- -1.205 ----- 0.602 RESID 41 (T): 2.232 -0.143 ----- 0.182 ----- 0.325 RESID 42 (R): 4.204 0.175 ----- 0.801 ----- -0.738 RESID 43 (L): -2.641 -0.182 ----- -2.359 ----- -0.447 RESID 44 (H): 2.538 0.061 ----- 0.286 ----- 0.597 RESID 45 (Q): 6.275 -0.108 ----- 0.222 ----- 0.234 RESID 46 (R): -3.447 -0.254 ----- -2.524 ----- -0.694 RESID 47 (G): 2.307 ----- ----- -1.267 ----- -0.556 RESID 48 (V): 2.942 -0.230 ----- 1.580 ----- 0.111 RESID 49 (I): -7.352 1.245 ----- -3.282 ----- -0.520 RESID 50 (Y): 2.244 0.343 ----- -3.772 ----- 0.784 RESID 51 (R): 8.093 -0.386 ----- 0.276 ----- 1.040 RESID 52 (K): -1.112 -0.624 ----- 1.221 ----- -0.865 RESID 53 (W): -7.734 0.446 ----- 0.482 ----- 0.656 RESID 54 (R): 0.835 0.019 ----- 0.744 ----- 1.148 RESID 55 (H): 10.757 -0.095 ----- 1.193 ----- 0.668 RESID 56 (F): 4.714 -0.172 ----- 1.720 ----- -0.230 RESID 57 (S): 7.007 -1.677 ----- 1.623 ----- 0.396 RESID 58 (G): -5.256 ----- ----- 1.603 ----- -0.492 RESID 59 (R): -2.982 0.409 ----- -1.868 ----- -1.672 RESID 60 (K): 6.065 1.061 ----- -1.008 ----- -0.692 RESID 61 (Y): 0.951 0.172 ----- -0.876 ----- 0.945 RESID 62 (R): 3.389 -1.367 ----- 0.299 ----- 0.555 RESID 63 (E): -2.810 -0.185 ----- -0.808 ----- -0.961 RESID 64 (Y): -5.598 0.720 ----- -0.494 ----- -0.024 RESID 65 (C): -2.507 0.246 ----- -4.241 ----- 0.188 RESID 66 (L): 1.074 -0.934 ----- 2.689 ----- 0.063 RESID 67 (K): 4.890 -0.566 ----- 2.816 ----- -1.220 RESID 68 (H): -0.203 0.043 ----- -1.585 ----- 0.184 RESID 69 (R): -1.744 -0.262 ----- 0.572 ----- -0.540 RESID 70 (D): 0.374 -0.039 ----- -0.037 ----- 0.327 RESID 71 (E): -4.003 0.111 ----- -0.079 ----- 0.069 RESID 72 (L): -4.515 0.153 ----- -2.814 ----- -0.656 RESID 73 (A): 2.332 0.063 ----- -1.707 ----- -0.463 RESID 74 (D): 2.388 0.071 ----- -1.285 ----- -0.010 RESID 75 (L): 2.369 0.010 ----- -1.355 ----- -0.561 RESID 76 (E): 1.892 -0.099 ----- -1.670 ----- 0.104 RESID 77 (H): 1.100 0.077 ----- -2.467 ----- 0.231 DATA CS_STAT_INFO N RMS: 4.216 ppm Count: 74 Average Difference: -1.316 +/- 4.032 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 77 Average Difference: 0.100 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.316 ppm Count: 74 Average Difference: -0.049 +/- 2.331 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 74 Average Difference: 0.028 +/- 0.737 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.038 3.376 RESID 4 (L): HA 4.352 4.352 4.150 0.202 RESID 4 (L): CA 54.670 54.670 56.903 -2.233 RESID 4 (L): H 7.844 7.844 8.207 -0.363 RESID 5 (S): N 120.078 120.078 111.819 8.259 RESID 5 (S): HA 4.279 4.279 4.265 0.014 RESID 5 (S): CA 57.119 57.119 58.693 -1.574 RESID 5 (S): H 8.615 8.615 8.014 0.601 RESID 6 (L): N 124.468 124.468 119.052 5.416 RESID 6 (L): HA 3.923 3.923 4.450 -0.527 RESID 6 (L): CA 58.493 58.493 54.242 4.251 RESID 6 (L): H 8.719 8.719 7.439 1.280 RESID 7 (T): N 115.018 115.018 114.115 0.903 RESID 7 (T): HA 3.344 3.344 4.299 -0.955 RESID 7 (T): CA 68.469 68.469 61.099 7.370 RESID 7 (T): H 7.986 7.986 8.796 -0.810 RESID 8 (Q): N 120.628 120.628 123.196 -2.568 RESID 8 (Q): HA 3.729 3.729 4.180 -0.451 RESID 8 (Q): CA 59.628 59.628 58.634 0.994 RESID 8 (Q): H 7.398 7.398 8.834 -1.436 RESID 9 (L): N 121.103 121.103 117.260 3.843 RESID 9 (L): HA 3.959 3.959 4.142 -0.183 RESID 9 (L): CA 58.553 58.553 57.983 0.570 RESID 9 (L): H 8.324 8.324 7.908 0.416 RESID 10 (I): N 119.788 119.788 121.957 -2.169 RESID 10 (I): HA 3.226 3.226 4.086 -0.860 RESID 10 (I): CA 66.319 66.319 64.183 2.136 RESID 10 (I): H 8.149 8.149 7.298 0.851 RESID 11 (L): N 119.842 119.842 121.454 -1.612 RESID 11 (L): HA 3.692 3.692 4.198 -0.506 RESID 11 (L): CA 58.911 58.911 58.369 0.542 RESID 11 (L): H 7.847 7.847 8.525 -0.678 RESID 12 (I): N 123.069 123.069 118.741 4.328 RESID 12 (I): HA 3.519 3.519 3.582 -0.063 RESID 12 (I): CA 65.243 65.243 65.329 -0.086 RESID 12 (I): H 8.323 8.323 7.976 0.347 RESID 13 (R): N 124.216 124.216 120.276 3.940 RESID 13 (R): HA 3.619 3.619 3.863 -0.244 RESID 13 (R): CA 57.717 57.717 59.484 -1.767 RESID 13 (R): H 7.796 7.796 7.403 0.393 RESID 14 (L): N 118.657 118.657 119.236 -0.579 RESID 14 (L): HA 4.371 4.371 3.832 0.539 RESID 14 (L): CA 56.641 56.641 58.398 -1.758 RESID 14 (L): H 8.450 8.450 8.159 0.291 RESID 15 (S): N 116.873 116.873 114.999 1.874 RESID 15 (S): HA 3.949 3.949 3.798 0.151 RESID 15 (S): CA 61.540 61.540 60.321 1.219 RESID 15 (S): H 7.864 7.864 7.807 0.057 RESID 16 (N): N 118.994 118.994 115.507 3.487 RESID 16 (N): HA 4.491 4.491 4.586 -0.095 RESID 16 (N): CA 55.626 55.626 54.866 0.760 RESID 16 (N): H 7.804 7.804 8.445 -0.641 RESID 17 (R): N 117.557 117.557 118.132 -0.575 RESID 17 (R): HA 4.297 4.297 4.122 0.175 RESID 17 (R): CA 54.610 54.610 58.579 -3.969 RESID 17 (R): H 8.343 8.343 8.256 0.087 RESID 18 (G): N 110.623 110.623 108.510 2.113 RESID 18 (G): CA 44.455 44.455 46.693 -2.238 RESID 18 (G): H 7.303 7.303 7.349 -0.046 RESID 19 (C): N 117.667 117.667 116.113 1.554 RESID 19 (C): HA 4.902 4.902 4.413 0.489 RESID 19 (C): CA 58.254 58.254 59.096 -0.842 RESID 19 (C): H 7.950 7.950 8.087 -0.137 RESID 20 (Q): N 121.882 121.882 118.086 3.796 RESID 20 (Q): HA 5.104 5.104 4.045 1.059 RESID 20 (Q): CA 53.714 53.714 55.718 -2.004 RESID 20 (Q): H 8.615 8.615 7.861 0.754 RESID 21 (T): N 116.183 116.183 116.156 0.027 RESID 21 (T): HA 4.847 4.847 5.048 -0.201 RESID 21 (T): CA 60.763 60.763 60.496 0.267 RESID 21 (T): H 9.557 9.557 7.946 1.611 RESID 22 (L): N 123.325 123.325 126.429 -3.104 RESID 22 (L): HA 3.777 3.777 5.335 -1.558 RESID 22 (L): CA 59.270 59.270 52.581 6.689 RESID 22 (L): H 9.257 9.257 8.732 0.525 RESID 23 (E): N 120.097 120.097 117.783 2.314 RESID 23 (E): HA 3.923 3.923 4.618 -0.695 RESID 23 (E): CA 61.241 61.241 54.649 6.592 RESID 23 (E): H 9.030 9.030 9.365 -0.335 RESID 24 (E): N 122.438 122.438 121.701 0.737 RESID 24 (E): HA 3.912 3.912 3.989 -0.077 RESID 24 (E): CA 59.270 59.270 60.183 -0.913 RESID 24 (E): H 7.734 7.734 9.221 -1.487 RESID 25 (L): N 123.263 123.263 118.611 4.652 RESID 25 (L): HA 4.132 4.132 4.173 -0.041 RESID 25 (L): CA 58.314 58.314 57.971 0.343 RESID 25 (L): H 8.350 8.350 8.304 0.046 RESID 26 (E): N 129.504 129.504 120.130 9.374 RESID 26 (E): HA 3.601 3.601 4.129 -0.528 RESID 26 (E): CA 60.942 60.942 59.064 1.878 RESID 26 (E): H 9.362 9.362 7.921 1.441 RESID 27 (E): N 121.392 121.392 118.339 3.053 RESID 27 (E): HA 3.857 3.857 4.132 -0.275 RESID 27 (E): CA 59.389 59.389 59.246 0.143 RESID 27 (E): H 7.741 7.741 8.528 -0.787 RESID 28 (F): N 117.204 117.204 121.076 -3.872 RESID 28 (F): HA 4.297 4.297 4.200 0.097 RESID 28 (F): CA 60.823 60.823 61.139 -0.316 RESID 28 (F): H 7.392 7.392 8.392 -1.000 RESID 29 (T): N 107.601 107.601 113.128 -5.527 RESID 29 (T): HA 3.472 3.472 4.064 -0.592 RESID 29 (T): CA 63.989 63.989 64.575 -0.586 RESID 29 (T): H 8.220 8.220 7.767 0.453 RESID 30 (Q): N 116.862 116.862 118.201 -1.339 RESID 30 (Q): HA 3.729 3.729 4.205 -0.476 RESID 30 (Q): CA 57.478 57.478 58.735 -1.257 RESID 30 (Q): H 7.974 7.974 7.600 0.374 RESID 31 (A): N 122.778 122.778 118.807 3.971 RESID 31 (A): HA 4.213 4.213 4.054 0.159 RESID 31 (A): CA 51.265 51.265 53.541 -2.276 RESID 31 (A): H 7.384 7.384 8.041 -0.657 RESID 32 (K): N 121.107 121.107 117.372 3.735 RESID 32 (K): HA 4.059 4.059 3.969 0.090 RESID 32 (K): CA 56.283 56.283 57.525 -1.242 RESID 32 (K): H 8.194 8.194 8.142 0.052 RESID 33 (R): N 126.754 126.754 118.675 8.079 RESID 33 (R): HA 4.269 4.269 4.535 -0.266 RESID 33 (R): CA 61.002 61.002 54.633 6.369 RESID 33 (R): H 8.690 8.690 7.594 1.096 RESID 34 (E): N 117.537 117.537 121.281 -3.744 RESID 34 (E): HA 3.857 3.857 4.217 -0.360 RESID 34 (E): CA 60.619 60.619 56.586 4.033 RESID 34 (E): H 9.236 9.236 8.540 0.696 RESID 35 (V): N 121.054 121.054 125.793 -4.739 RESID 35 (V): HA 3.674 3.674 3.678 -0.004 RESID 35 (V): CA 65.064 65.064 66.847 -1.783 RESID 35 (V): H 6.681 6.681 8.835 -2.154 RESID 36 (L): N 126.417 126.417 121.170 5.247 RESID 36 (L): HA 3.619 3.619 4.082 -0.463 RESID 36 (L): CA 58.792 58.792 57.983 0.809 RESID 36 (L): H 8.140 8.140 8.507 -0.367 RESID 37 (L): N 120.272 120.272 120.268 0.004 RESID 37 (L): HA 3.766 3.766 3.900 -0.134 RESID 37 (L): CA 58.911 58.911 57.987 0.924 RESID 37 (L): H 8.492 8.492 7.993 0.499 RESID 38 (V): N 122.614 122.614 119.444 3.170 RESID 38 (V): HA 3.601 3.601 3.821 -0.220 RESID 38 (V): CA 66.916 66.916 65.176 1.740 RESID 38 (V): H 7.508 7.508 8.274 -0.766 RESID 39 (T): N 120.141 120.141 112.703 7.438 RESID 39 (T): HA 3.678 3.678 3.850 -0.172 RESID 39 (T): CA 67.812 67.812 65.291 2.521 RESID 39 (T): H 7.626 7.626 8.160 -0.534 RESID 40 (L): N 123.404 123.404 120.859 2.545 RESID 40 (L): HA 3.629 3.629 3.806 -0.177 RESID 40 (L): CA 58.433 58.433 59.521 -1.088 RESID 40 (L): H 8.644 8.644 7.774 0.870 RESID 41 (T): N 119.278 119.278 114.259 5.019 RESID 41 (T): HA 3.839 3.839 4.076 -0.237 RESID 41 (T): CA 67.573 67.573 65.719 1.854 RESID 41 (T): H 8.169 8.169 7.906 0.263 RESID 42 (R): N 124.625 124.625 121.568 3.057 RESID 42 (R): HA 4.004 4.004 3.974 0.030 RESID 42 (R): CA 59.867 59.867 59.046 0.821 RESID 42 (R): H 7.748 7.748 8.396 -0.648 RESID 43 (L): N 120.115 120.115 122.374 -2.259 RESID 43 (L): HA 3.894 3.894 4.075 -0.181 RESID 43 (L): CA 58.135 58.135 60.319 -2.183 RESID 43 (L): H 7.963 7.963 8.194 -0.231 RESID 44 (H): N 123.297 123.297 120.569 2.728 RESID 44 (H): HA 4.407 4.407 4.286 0.121 RESID 44 (H): CA 59.688 59.688 59.836 -0.148 RESID 44 (H): H 8.454 8.454 8.039 0.415 RESID 45 (Q): N 124.648 124.648 117.088 7.560 RESID 45 (Q): HA 3.821 3.821 4.066 -0.245 RESID 45 (Q): CA 59.270 59.270 58.315 0.955 RESID 45 (Q): H 8.626 8.626 8.196 0.430 RESID 46 (R): N 117.047 117.047 121.132 -4.085 RESID 46 (R): HA 4.169 4.169 4.496 -0.327 RESID 46 (R): CA 56.641 56.641 59.360 -2.719 RESID 46 (R): H 7.628 7.628 8.213 -0.585 RESID 47 (G): N 109.401 109.401 107.140 2.261 RESID 47 (G): CA 46.128 46.128 47.222 -1.094 RESID 47 (G): H 7.763 7.763 8.321 -0.558 RESID 48 (V): N 118.932 118.932 117.380 1.552 RESID 48 (V): HA 3.801 3.801 4.044 -0.243 RESID 48 (V): CA 64.168 64.168 63.106 1.062 RESID 48 (V): H 7.787 7.787 8.137 -0.350 RESID 49 (I): N 110.494 110.494 117.718 -7.224 RESID 49 (I): HA 5.214 5.214 3.812 1.402 RESID 49 (I): CA 58.075 58.075 61.773 -3.698 RESID 49 (I): H 6.766 6.766 7.399 -0.633 RESID 50 (Y): N 120.330 120.330 119.419 0.911 RESID 50 (Y): HA 4.884 4.884 4.451 0.433 RESID 50 (Y): CA 55.805 55.805 60.005 -4.200 RESID 50 (Y): H 9.025 9.025 8.122 0.903 RESID 51 (R): N 120.608 120.608 113.271 7.337 RESID 51 (R): HA 4.957 4.957 5.372 -0.415 RESID 51 (R): CA 53.834 53.834 53.626 0.208 RESID 51 (R): H 8.511 8.511 7.889 0.622 RESID 52 (K): N 121.992 121.992 121.241 0.751 RESID 52 (K): HA 4.371 4.371 4.992 -0.621 RESID 52 (K): CA 55.626 55.626 55.298 0.328 RESID 52 (K): H 8.324 8.324 9.041 -0.717 RESID 53 (W): N 121.803 121.803 128.055 -6.252 RESID 53 (W): HA 4.996 4.996 4.937 0.059 RESID 53 (W): CA 56.462 56.462 55.786 0.676 RESID 53 (W): H 8.457 8.457 8.088 0.369 RESID 54 (R): N 127.059 127.059 125.768 1.291 RESID 54 (R): HA 4.462 4.462 4.628 -0.166 RESID 54 (R): CA 55.088 55.088 53.963 1.125 RESID 54 (R): H 9.555 9.555 8.667 0.888 RESID 55 (H): N 127.930 127.930 120.117 7.813 RESID 55 (H): HA 5.089 5.089 4.975 0.114 RESID 55 (H): CA 55.984 55.984 54.861 1.123 RESID 55 (H): H 9.019 9.019 8.817 0.202 RESID 56 (F): N 125.912 125.912 124.496 1.416 RESID 56 (F): HA 4.627 4.627 4.602 0.025 RESID 56 (F): CA 58.195 58.195 57.683 0.512 RESID 56 (F): H 8.707 8.707 8.515 0.192 RESID 57 (S): N 124.434 124.434 119.988 4.446 RESID 57 (S): HA 3.727 3.727 5.675 -1.948 RESID 57 (S): CA 58.433 58.433 57.168 1.265 RESID 57 (S): H 8.829 8.829 8.603 0.226 RESID 58 (G): N 108.465 108.465 113.605 -5.140 RESID 58 (G): CA 45.769 45.769 45.360 0.409 RESID 58 (G): H 8.456 8.456 8.917 -0.461 RESID 59 (R): N 122.424 122.424 127.363 -4.939 RESID 59 (R): HA 4.381 4.381 3.702 0.679 RESID 59 (R): CA 54.849 54.849 56.336 -1.487 RESID 59 (R): H 7.803 7.803 8.850 -1.047 RESID 60 (K): N 121.613 121.613 115.707 5.906 RESID 60 (K): HA 5.041 5.041 3.973 1.068 RESID 60 (K): CA 55.122 55.122 56.254 -1.131 RESID 60 (K): H 7.912 7.912 8.451 -0.539 RESID 61 (Y): N 122.435 122.435 121.022 1.413 RESID 61 (Y): HA 4.902 4.902 4.666 0.236 RESID 61 (Y): CA 56.522 56.522 56.933 -0.411 RESID 61 (Y): H 8.883 8.883 7.907 0.976 RESID 62 (R): N 127.580 127.580 122.480 5.100 RESID 62 (R): HA 3.766 3.766 5.093 -1.327 RESID 62 (R): CA 56.402 56.402 55.458 0.945 RESID 62 (R): H 9.197 9.197 8.431 0.766 RESID 63 (E): N 124.048 124.048 124.245 -0.197 RESID 63 (E): HA 4.426 4.426 4.444 -0.018 RESID 63 (E): CA 53.834 53.834 54.742 -0.908 RESID 63 (E): H 8.525 8.525 9.239 -0.714 RESID 64 (Y): N 121.860 121.860 125.622 -3.762 RESID 64 (Y): HA 4.536 4.536 4.261 0.275 RESID 64 (Y): CA 57.358 57.358 58.442 -1.084 RESID 64 (Y): H 8.578 8.578 8.899 -0.321 RESID 65 (C): N 119.180 119.180 121.397 -2.217 RESID 65 (C): HA 4.756 4.756 4.691 0.065 RESID 65 (C): CA 53.177 53.177 57.522 -4.345 RESID 65 (C): H 8.313 8.313 8.256 0.057 RESID 66 (L): N 125.298 125.298 121.637 3.661 RESID 66 (L): HA 4.151 4.151 4.816 -0.665 RESID 66 (L): CA 55.805 55.805 53.723 2.082 RESID 66 (L): H 8.917 8.917 8.955 -0.038 RESID 67 (K): N 126.834 126.834 121.462 5.372 RESID 67 (K): HA 4.169 4.169 5.234 -1.065 RESID 67 (K): CA 57.478 57.478 52.671 4.807 RESID 67 (K): H 7.966 7.966 9.129 -1.163 RESID 68 (H): N 122.718 122.718 119.886 2.832 RESID 68 (H): HA 4.583 4.583 4.563 0.020 RESID 68 (H): CA 55.566 55.566 56.430 -0.864 RESID 68 (H): H 8.648 8.648 8.365 0.283 RESID 69 (R): N 125.371 125.371 125.731 -0.360 RESID 69 (R): HA 4.093 4.093 4.161 -0.068 RESID 69 (R): CA 56.940 56.940 57.247 -0.307 RESID 69 (R): H 8.334 8.334 8.656 -0.322 RESID 70 (D): N 123.332 123.332 121.592 1.740 RESID 70 (D): HA 4.427 4.427 4.460 -0.033 RESID 70 (D): CA 54.908 54.908 54.700 0.208 RESID 70 (D): H 8.400 8.400 8.162 0.238 RESID 71 (E): N 123.365 123.365 126.020 -2.655 RESID 71 (E): HA 4.077 4.077 3.918 0.159 RESID 71 (E): CA 57.484 57.484 57.422 0.062 RESID 71 (E): H 8.300 8.300 8.134 0.166 RESID 72 (L): N 123.444 123.444 127.985 -4.541 RESID 72 (L): HA 4.114 4.114 3.984 0.130 RESID 72 (L): CA 55.865 55.865 58.595 -2.730 RESID 72 (L): H 8.038 8.038 8.696 -0.658 RESID 73 (A): N 125.204 125.204 122.941 2.263 RESID 73 (A): HA 4.041 4.041 4.006 0.035 RESID 73 (A): CA 53.475 53.475 55.204 -1.729 RESID 73 (A): H 7.890 7.890 8.355 -0.465 RESID 74 (D): N 120.369 120.369 117.983 2.386 RESID 74 (D): HA 4.407 4.407 4.404 0.003 RESID 74 (D): CA 54.790 54.790 56.200 -1.410 RESID 74 (D): H 7.980 7.980 8.042 -0.062 RESID 75 (L): N 123.629 123.629 121.035 2.594 RESID 75 (L): HA 3.978 3.978 4.182 -0.204 RESID 75 (L): CA 56.343 56.343 57.874 -1.531 RESID 75 (L): H 7.902 7.902 8.487 -0.585 RESID 76 (E): N 120.501 120.501 119.065 1.436 RESID 76 (E): HA 3.949 3.949 4.281 -0.332 RESID 76 (E): CA 57.239 57.239 59.221 -1.982 RESID 76 (E): H 7.994 7.994 8.147 -0.153 RESID 77 (H): N 119.010 119.010 118.122 0.888 RESID 77 (H): HA 4.399 4.399 4.361 0.038 RESID 77 (H): CA 56.044 56.044 58.606 -2.562 RESID 77 (H): H 7.959 7.959 7.945 0.014 N HA C CA CB H RESID 5 (S): 8.259 0.014 ----- -1.574 ----- 0.601 RESID 6 (L): 5.416 -0.527 ----- 4.251 ----- 1.280 RESID 7 (T): 0.903 -0.955 ----- 7.370 ----- -0.810 RESID 8 (Q): -2.568 -0.451 ----- 0.994 ----- -1.436 RESID 9 (L): 3.843 -0.183 ----- 0.570 ----- 0.416 RESID 10 (I): -2.169 -0.860 ----- 2.136 ----- 0.851 RESID 11 (L): -1.612 -0.506 ----- 0.542 ----- -0.678 RESID 12 (I): 4.328 -0.063 ----- -0.086 ----- 0.347 RESID 13 (R): 3.940 -0.244 ----- -1.767 ----- 0.393 RESID 14 (L): -0.579 0.539 ----- -1.758 ----- 0.291 RESID 15 (S): 1.874 0.151 ----- 1.219 ----- 0.057 RESID 16 (N): 3.487 -0.095 ----- 0.760 ----- -0.641 RESID 17 (R): -0.575 0.175 ----- -3.969 ----- 0.087 RESID 18 (G): 2.113 ----- ----- -2.238 ----- -0.046 RESID 19 (C): 1.554 0.489 ----- -0.842 ----- -0.137 RESID 20 (Q): 3.796 1.059 ----- -2.004 ----- 0.754 RESID 21 (T): 0.027 -0.201 ----- 0.267 ----- 1.611 RESID 22 (L): -3.104 -1.558 ----- 6.689 ----- 0.525 RESID 23 (E): 2.314 -0.695 ----- 6.592 ----- -0.335 RESID 24 (E): 0.737 -0.077 ----- -0.913 ----- -1.487 RESID 25 (L): 4.652 -0.041 ----- 0.343 ----- 0.046 RESID 26 (E): 9.374 -0.528 ----- 1.878 ----- 1.441 RESID 27 (E): 3.053 -0.275 ----- 0.143 ----- -0.787 RESID 28 (F): -3.872 0.097 ----- -0.316 ----- -1.000 RESID 29 (T): -5.527 -0.592 ----- -0.586 ----- 0.453 RESID 30 (Q): -1.339 -0.476 ----- -1.257 ----- 0.374 RESID 31 (A): 3.971 0.159 ----- -2.276 ----- -0.657 RESID 32 (K): 3.735 0.090 ----- -1.242 ----- 0.052 RESID 33 (R): 8.079 -0.266 ----- 6.369 ----- 1.096 RESID 34 (E): -3.744 -0.360 ----- 4.033 ----- 0.696 RESID 35 (V): -4.739 -0.004 ----- -1.783 ----- -2.154 RESID 36 (L): 5.247 -0.463 ----- 0.809 ----- -0.367 RESID 37 (L): 0.004 -0.134 ----- 0.924 ----- 0.499 RESID 38 (V): 3.170 -0.220 ----- 1.740 ----- -0.766 RESID 39 (T): 7.438 -0.172 ----- 2.521 ----- -0.534 RESID 40 (L): 2.545 -0.177 ----- -1.088 ----- 0.870 RESID 41 (T): 5.019 -0.237 ----- 1.854 ----- 0.263 RESID 42 (R): 3.057 0.030 ----- 0.821 ----- -0.648 RESID 43 (L): -2.259 -0.181 ----- -2.183 ----- -0.231 RESID 44 (H): 2.728 0.121 ----- -0.148 ----- 0.415 RESID 45 (Q): 7.560 -0.245 ----- 0.955 ----- 0.430 RESID 46 (R): -4.085 -0.327 ----- -2.719 ----- -0.585 RESID 47 (G): 2.261 ----- ----- -1.094 ----- -0.558 RESID 48 (V): 1.552 -0.243 ----- 1.062 ----- -0.350 RESID 49 (I): -7.224 1.402 ----- -3.698 ----- -0.633 RESID 50 (Y): 0.911 0.433 ----- -4.200 ----- 0.903 RESID 51 (R): 7.337 -0.415 ----- 0.208 ----- 0.622 RESID 52 (K): 0.751 -0.621 ----- 0.328 ----- -0.717 RESID 53 (W): -6.252 0.059 ----- 0.676 ----- 0.369 RESID 54 (R): 1.291 -0.166 ----- 1.125 ----- 0.888 RESID 55 (H): 7.813 0.114 ----- 1.123 ----- 0.202 RESID 56 (F): 1.416 0.025 ----- 0.512 ----- 0.192 RESID 57 (S): 4.446 -1.948 ----- 1.265 ----- 0.226 RESID 58 (G): -5.140 ----- ----- 0.409 ----- -0.461 RESID 59 (R): -4.939 0.679 ----- -1.487 ----- -1.047 RESID 60 (K): 5.906 1.068 ----- -1.131 ----- -0.539 RESID 61 (Y): 1.413 0.236 ----- -0.411 ----- 0.976 RESID 62 (R): 5.100 -1.327 ----- 0.945 ----- 0.766 RESID 63 (E): -0.197 -0.018 ----- -0.908 ----- -0.714 RESID 64 (Y): -3.762 0.275 ----- -1.084 ----- -0.321 RESID 65 (C): -2.217 0.065 ----- -4.345 ----- 0.057 RESID 66 (L): 3.661 -0.665 ----- 2.082 ----- -0.038 RESID 67 (K): 5.372 -1.065 ----- 4.807 ----- -1.163 RESID 68 (H): 2.832 0.020 ----- -0.864 ----- 0.283 RESID 69 (R): -0.360 -0.068 ----- -0.307 ----- -0.322 RESID 70 (D): 1.740 -0.033 ----- 0.208 ----- 0.238 RESID 71 (E): -2.655 0.159 ----- 0.062 ----- 0.166 RESID 72 (L): -4.541 0.130 ----- -2.730 ----- -0.658 RESID 73 (A): 2.263 0.035 ----- -1.729 ----- -0.465 RESID 74 (D): 2.386 0.003 ----- -1.410 ----- -0.062 RESID 75 (L): 2.594 -0.204 ----- -1.531 ----- -0.585 RESID 76 (E): 1.436 -0.332 ----- -1.982 ----- -0.153 RESID 77 (H): 0.888 0.038 ----- -2.562 ----- 0.014 DATA CS_STAT_INFO N RMS: 4.055 ppm Count: 74 Average Difference: -1.426 +/- 3.822 ppm DATA CS_STAT_INFO HA RMS: 0.533 ppm Count: 77 Average Difference: 0.141 +/- 0.517 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.406 ppm Count: 74 Average Difference: -0.083 +/- 2.421 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 74 Average Difference: 0.037 +/- 0.709 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.456 2.958 RESID 4 (L): HA 4.352 4.352 4.199 0.153 RESID 4 (L): CA 54.670 54.670 57.122 -2.452 RESID 4 (L): H 7.844 7.844 8.366 -0.522 RESID 5 (S): N 120.078 120.078 112.328 7.750 RESID 5 (S): HA 4.279 4.279 4.352 -0.073 RESID 5 (S): CA 57.119 57.119 59.343 -2.224 RESID 5 (S): H 8.615 8.615 8.060 0.555 RESID 6 (L): N 124.468 124.468 118.328 6.140 RESID 6 (L): HA 3.923 3.923 4.200 -0.277 RESID 6 (L): CA 58.493 58.493 55.686 2.807 RESID 6 (L): H 8.719 8.719 7.473 1.246 RESID 7 (T): N 115.018 115.018 113.123 1.895 RESID 7 (T): HA 3.344 3.344 4.246 -0.902 RESID 7 (T): CA 68.469 68.469 61.563 6.906 RESID 7 (T): H 7.986 7.986 7.848 0.138 RESID 8 (Q): N 120.628 120.628 127.679 -7.051 RESID 8 (Q): HA 3.729 3.729 4.086 -0.357 RESID 8 (Q): CA 59.628 59.628 58.980 0.648 RESID 8 (Q): H 7.398 7.398 8.977 -1.579 RESID 9 (L): N 121.103 121.103 121.417 -0.314 RESID 9 (L): HA 3.959 3.959 3.940 0.019 RESID 9 (L): CA 58.553 58.553 59.523 -0.970 RESID 9 (L): H 8.324 8.324 7.958 0.366 RESID 10 (I): N 119.788 119.788 120.815 -1.027 RESID 10 (I): HA 3.226 3.226 4.023 -0.797 RESID 10 (I): CA 66.319 66.319 63.398 2.921 RESID 10 (I): H 8.149 8.149 7.690 0.459 RESID 11 (L): N 119.842 119.842 122.327 -2.485 RESID 11 (L): HA 3.692 3.692 4.066 -0.374 RESID 11 (L): CA 58.911 58.911 57.762 1.149 RESID 11 (L): H 7.847 7.847 8.258 -0.411 RESID 12 (I): N 123.069 123.069 119.184 3.885 RESID 12 (I): HA 3.519 3.519 3.572 -0.053 RESID 12 (I): CA 65.243 65.243 65.622 -0.379 RESID 12 (I): H 8.323 8.323 7.866 0.457 RESID 13 (R): N 124.216 124.216 119.279 4.937 RESID 13 (R): HA 3.619 3.619 3.934 -0.315 RESID 13 (R): CA 57.717 57.717 59.123 -1.406 RESID 13 (R): H 7.796 7.796 7.341 0.455 RESID 14 (L): N 118.657 118.657 120.182 -1.525 RESID 14 (L): HA 4.371 4.371 3.753 0.618 RESID 14 (L): CA 56.641 56.641 59.074 -2.433 RESID 14 (L): H 8.450 8.450 8.243 0.207 RESID 15 (S): N 116.873 116.873 114.208 2.665 RESID 15 (S): HA 3.949 3.949 4.168 -0.219 RESID 15 (S): CA 61.540 61.540 60.504 1.036 RESID 15 (S): H 7.864 7.864 7.866 -0.002 RESID 16 (N): N 118.994 118.994 116.827 2.167 RESID 16 (N): HA 4.491 4.491 4.586 -0.095 RESID 16 (N): CA 55.626 55.626 55.235 0.391 RESID 16 (N): H 7.804 7.804 8.510 -0.706 RESID 17 (R): N 117.557 117.557 119.527 -1.970 RESID 17 (R): HA 4.297 4.297 4.032 0.265 RESID 17 (R): CA 54.610 54.610 59.017 -4.407 RESID 17 (R): H 8.343 8.343 8.259 0.084 RESID 18 (G): N 110.623 110.623 108.837 1.786 RESID 18 (G): CA 44.455 44.455 47.315 -2.860 RESID 18 (G): H 7.303 7.303 7.837 -0.534 RESID 19 (C): N 117.667 117.667 115.937 1.730 RESID 19 (C): HA 4.902 4.902 4.649 0.253 RESID 19 (C): CA 58.254 58.254 59.304 -1.050 RESID 19 (C): H 7.950 7.950 8.075 -0.125 RESID 20 (Q): N 121.882 121.882 119.819 2.063 RESID 20 (Q): HA 5.104 5.104 4.005 1.099 RESID 20 (Q): CA 53.714 53.714 56.393 -2.679 RESID 20 (Q): H 8.615 8.615 8.358 0.257 RESID 21 (T): N 116.183 116.183 117.212 -1.029 RESID 21 (T): HA 4.847 4.847 5.160 -0.313 RESID 21 (T): CA 60.763 60.763 60.824 -0.061 RESID 21 (T): H 9.557 9.557 7.897 1.660 RESID 22 (L): N 123.325 123.325 125.889 -2.564 RESID 22 (L): HA 3.777 3.777 4.927 -1.150 RESID 22 (L): CA 59.270 59.270 53.113 6.157 RESID 22 (L): H 9.257 9.257 8.992 0.265 RESID 23 (E): N 120.097 120.097 118.687 1.410 RESID 23 (E): HA 3.923 3.923 4.621 -0.698 RESID 23 (E): CA 61.241 61.241 55.758 5.483 RESID 23 (E): H 9.030 9.030 9.335 -0.305 RESID 24 (E): N 122.438 122.438 122.621 -0.183 RESID 24 (E): HA 3.912 3.912 4.037 -0.125 RESID 24 (E): CA 59.270 59.270 60.056 -0.785 RESID 24 (E): H 7.734 7.734 8.849 -1.115 RESID 25 (L): N 123.263 123.263 119.627 3.636 RESID 25 (L): HA 4.132 4.132 3.900 0.232 RESID 25 (L): CA 58.314 58.314 57.972 0.342 RESID 25 (L): H 8.350 8.350 8.450 -0.100 RESID 26 (E): N 129.504 129.504 120.160 9.344 RESID 26 (E): HA 3.601 3.601 3.608 -0.007 RESID 26 (E): CA 60.942 60.942 58.800 2.142 RESID 26 (E): H 9.362 9.362 7.558 1.804 RESID 27 (E): N 121.392 121.392 118.259 3.133 RESID 27 (E): HA 3.857 3.857 3.925 -0.068 RESID 27 (E): CA 59.389 59.389 59.289 0.100 RESID 27 (E): H 7.741 7.741 8.426 -0.685 RESID 28 (F): N 117.204 117.204 120.505 -3.301 RESID 28 (F): HA 4.297 4.297 4.123 0.174 RESID 28 (F): CA 60.823 60.823 61.013 -0.190 RESID 28 (F): H 7.392 7.392 8.248 -0.856 RESID 29 (T): N 107.601 107.601 113.233 -5.632 RESID 29 (T): HA 3.472 3.472 4.058 -0.586 RESID 29 (T): CA 63.989 63.989 64.462 -0.473 RESID 29 (T): H 8.220 8.220 7.555 0.665 RESID 30 (Q): N 116.862 116.862 117.369 -0.507 RESID 30 (Q): HA 3.729 3.729 4.237 -0.508 RESID 30 (Q): CA 57.478 57.478 57.056 0.422 RESID 30 (Q): H 7.974 7.974 7.932 0.042 RESID 31 (A): N 122.778 122.778 115.569 7.209 RESID 31 (A): HA 4.213 4.213 4.235 -0.022 RESID 31 (A): CA 51.265 51.265 52.397 -1.132 RESID 31 (A): H 7.384 7.384 7.737 -0.353 RESID 32 (K): N 121.107 121.107 118.809 2.298 RESID 32 (K): HA 4.059 4.059 3.913 0.146 RESID 32 (K): CA 56.283 56.283 57.624 -1.341 RESID 32 (K): H 8.194 8.194 8.000 0.194 RESID 33 (R): N 126.754 126.754 118.077 8.677 RESID 33 (R): HA 4.269 4.269 4.624 -0.355 RESID 33 (R): CA 61.002 61.002 54.706 6.296 RESID 33 (R): H 8.690 8.690 7.431 1.259 RESID 34 (E): N 117.537 117.537 120.789 -3.252 RESID 34 (E): HA 3.857 3.857 4.211 -0.354 RESID 34 (E): CA 60.619 60.619 56.903 3.716 RESID 34 (E): H 9.236 9.236 8.508 0.728 RESID 35 (V): N 121.054 121.054 126.790 -5.736 RESID 35 (V): HA 3.674 3.674 3.614 0.060 RESID 35 (V): CA 65.064 65.064 66.677 -1.613 RESID 35 (V): H 6.681 6.681 8.903 -2.222 RESID 36 (L): N 126.417 126.417 120.300 6.117 RESID 36 (L): HA 3.619 3.619 4.106 -0.487 RESID 36 (L): CA 58.792 58.792 57.914 0.878 RESID 36 (L): H 8.140 8.140 8.477 -0.337 RESID 37 (L): N 120.272 120.272 120.264 0.008 RESID 37 (L): HA 3.766 3.766 3.887 -0.121 RESID 37 (L): CA 58.911 58.911 58.023 0.888 RESID 37 (L): H 8.492 8.492 8.003 0.489 RESID 38 (V): N 122.614 122.614 118.950 3.664 RESID 38 (V): HA 3.601 3.601 3.800 -0.199 RESID 38 (V): CA 66.916 66.916 65.103 1.813 RESID 38 (V): H 7.508 7.508 7.981 -0.473 RESID 39 (T): N 120.141 120.141 112.833 7.308 RESID 39 (T): HA 3.678 3.678 3.900 -0.222 RESID 39 (T): CA 67.812 67.812 65.135 2.677 RESID 39 (T): H 7.626 7.626 8.316 -0.690 RESID 40 (L): N 123.404 123.404 121.130 2.274 RESID 40 (L): HA 3.629 3.629 3.799 -0.170 RESID 40 (L): CA 58.433 58.433 59.569 -1.136 RESID 40 (L): H 8.644 8.644 7.915 0.729 RESID 41 (T): N 119.278 119.278 114.134 5.144 RESID 41 (T): HA 3.839 3.839 4.088 -0.249 RESID 41 (T): CA 67.573 67.573 65.650 1.923 RESID 41 (T): H 8.169 8.169 7.775 0.394 RESID 42 (R): N 124.625 124.625 121.526 3.099 RESID 42 (R): HA 4.004 4.004 3.772 0.232 RESID 42 (R): CA 59.867 59.867 59.029 0.838 RESID 42 (R): H 7.748 7.748 8.139 -0.391 RESID 43 (L): N 120.115 120.115 122.363 -2.248 RESID 43 (L): HA 3.894 3.894 4.237 -0.343 RESID 43 (L): CA 58.135 58.135 60.052 -1.917 RESID 43 (L): H 7.963 7.963 8.116 -0.153 RESID 44 (H): N 123.297 123.297 120.375 2.922 RESID 44 (H): HA 4.407 4.407 4.310 0.097 RESID 44 (H): CA 59.688 59.688 59.400 0.288 RESID 44 (H): H 8.454 8.454 7.894 0.560 RESID 45 (Q): N 124.648 124.648 118.352 6.296 RESID 45 (Q): HA 3.821 3.821 3.956 -0.135 RESID 45 (Q): CA 59.270 59.270 58.629 0.641 RESID 45 (Q): H 8.626 8.626 7.810 0.816 RESID 46 (R): N 117.047 117.047 120.232 -3.185 RESID 46 (R): HA 4.169 4.169 4.254 -0.085 RESID 46 (R): CA 56.641 56.641 58.642 -2.001 RESID 46 (R): H 7.628 7.628 7.830 -0.202 RESID 47 (G): N 109.401 109.401 107.236 2.165 RESID 47 (G): CA 46.128 46.128 47.665 -1.537 RESID 47 (G): H 7.763 7.763 8.104 -0.341 RESID 48 (V): N 118.932 118.932 114.830 4.102 RESID 48 (V): HA 3.801 3.801 4.237 -0.436 RESID 48 (V): CA 64.168 64.168 61.637 2.531 RESID 48 (V): H 7.787 7.787 7.491 0.296 RESID 49 (I): N 110.494 110.494 119.562 -9.068 RESID 49 (I): HA 5.214 5.214 4.037 1.177 RESID 49 (I): CA 58.075 58.075 62.010 -3.935 RESID 49 (I): H 6.766 6.766 7.716 -0.950 RESID 50 (Y): N 120.330 120.330 119.846 0.484 RESID 50 (Y): HA 4.884 4.884 4.632 0.252 RESID 50 (Y): CA 55.805 55.805 59.700 -3.895 RESID 50 (Y): H 9.025 9.025 8.591 0.434 RESID 51 (R): N 120.608 120.608 112.192 8.416 RESID 51 (R): HA 4.957 4.957 5.387 -0.430 RESID 51 (R): CA 53.834 53.834 53.396 0.438 RESID 51 (R): H 8.511 8.511 7.376 1.135 RESID 52 (K): N 121.992 121.992 120.446 1.546 RESID 52 (K): HA 4.371 4.371 4.993 -0.622 RESID 52 (K): CA 55.626 55.626 54.321 1.305 RESID 52 (K): H 8.324 8.324 8.606 -0.282 RESID 53 (W): N 121.803 121.803 124.043 -2.240 RESID 53 (W): HA 4.996 4.996 5.338 -0.342 RESID 53 (W): CA 56.462 56.462 55.470 0.992 RESID 53 (W): H 8.457 8.457 8.640 -0.183 RESID 54 (R): N 127.059 127.059 123.085 3.974 RESID 54 (R): HA 4.462 4.462 4.600 -0.138 RESID 54 (R): CA 55.088 55.088 54.244 0.844 RESID 54 (R): H 9.555 9.555 8.631 0.924 RESID 55 (H): N 127.930 127.930 119.628 8.302 RESID 55 (H): HA 5.089 5.089 5.035 0.054 RESID 55 (H): CA 55.984 55.984 55.709 0.275 RESID 55 (H): H 9.019 9.019 8.648 0.371 RESID 56 (F): N 125.912 125.912 125.012 0.900 RESID 56 (F): HA 4.627 4.627 5.020 -0.393 RESID 56 (F): CA 58.195 58.195 56.686 1.509 RESID 56 (F): H 8.707 8.707 9.013 -0.306 RESID 57 (S): N 124.434 124.434 124.461 -0.027 RESID 57 (S): HA 3.727 3.727 4.532 -0.805 RESID 57 (S): CA 58.433 58.433 59.956 -1.523 RESID 57 (S): H 8.829 8.829 8.981 -0.152 RESID 58 (G): N 108.465 108.465 116.639 -8.174 RESID 58 (G): CA 45.769 45.769 45.380 0.389 RESID 58 (G): H 8.456 8.456 8.597 -0.141 RESID 59 (R): N 122.424 122.424 127.448 -5.024 RESID 59 (R): HA 4.381 4.381 3.783 0.598 RESID 59 (R): CA 54.849 54.849 57.143 -2.294 RESID 59 (R): H 7.803 7.803 8.903 -1.100 RESID 60 (K): N 121.613 121.613 117.018 4.595 RESID 60 (K): HA 5.041 5.041 3.972 1.069 RESID 60 (K): CA 55.122 55.122 56.053 -0.931 RESID 60 (K): H 7.912 7.912 8.040 -0.128 RESID 61 (Y): N 122.435 122.435 120.603 1.832 RESID 61 (Y): HA 4.902 4.902 4.617 0.285 RESID 61 (Y): CA 56.522 56.522 55.746 0.776 RESID 61 (Y): H 8.883 8.883 7.705 1.178 RESID 62 (R): N 127.580 127.580 123.954 3.626 RESID 62 (R): HA 3.766 3.766 4.743 -0.977 RESID 62 (R): CA 56.402 56.402 55.885 0.517 RESID 62 (R): H 9.197 9.197 8.346 0.851 RESID 63 (E): N 124.048 124.048 123.124 0.924 RESID 63 (E): HA 4.426 4.426 4.708 -0.282 RESID 63 (E): CA 53.834 53.834 54.862 -1.028 RESID 63 (E): H 8.525 8.525 9.285 -0.760 RESID 64 (Y): N 121.860 121.860 121.877 -0.017 RESID 64 (Y): HA 4.536 4.536 3.986 0.550 RESID 64 (Y): CA 57.358 57.358 58.601 -1.243 RESID 64 (Y): H 8.578 8.578 8.986 -0.408 RESID 65 (C): N 119.180 119.180 123.446 -4.266 RESID 65 (C): HA 4.756 4.756 4.906 -0.150 RESID 65 (C): CA 53.177 53.177 57.522 -4.345 RESID 65 (C): H 8.313 8.313 8.310 0.003 RESID 66 (L): N 125.298 125.298 126.386 -1.088 RESID 66 (L): HA 4.151 4.151 4.956 -0.805 RESID 66 (L): CA 55.805 55.805 53.430 2.375 RESID 66 (L): H 8.917 8.917 9.145 -0.228 RESID 67 (K): N 126.834 126.834 122.289 4.545 RESID 67 (K): HA 4.169 4.169 4.830 -0.661 RESID 67 (K): CA 57.478 57.478 53.317 4.161 RESID 67 (K): H 7.966 7.966 8.729 -0.763 RESID 68 (H): N 122.718 122.718 127.468 -4.750 RESID 68 (H): HA 4.583 4.583 4.555 0.028 RESID 68 (H): CA 55.566 55.566 56.234 -0.668 RESID 68 (H): H 8.648 8.648 8.355 0.293 RESID 69 (R): N 125.371 125.371 124.725 0.646 RESID 69 (R): HA 4.093 4.093 4.589 -0.496 RESID 69 (R): CA 56.940 56.940 54.883 2.057 RESID 69 (R): H 8.334 8.334 7.926 0.408 RESID 70 (D): N 123.332 123.332 125.158 -1.826 RESID 70 (D): HA 4.427 4.427 4.688 -0.261 RESID 70 (D): CA 54.908 54.908 55.506 -0.598 RESID 70 (D): H 8.400 8.400 8.851 -0.451 RESID 71 (E): N 123.365 123.365 127.428 -4.063 RESID 71 (E): HA 4.077 4.077 4.040 0.037 RESID 71 (E): CA 57.484 57.484 57.059 0.426 RESID 71 (E): H 8.300 8.300 8.508 -0.208 RESID 72 (L): N 123.444 123.444 127.687 -4.243 RESID 72 (L): HA 4.114 4.114 3.974 0.140 RESID 72 (L): CA 55.865 55.865 58.207 -2.342 RESID 72 (L): H 8.038 8.038 8.479 -0.441 RESID 73 (A): N 125.204 125.204 122.904 2.300 RESID 73 (A): HA 4.041 4.041 3.968 0.073 RESID 73 (A): CA 53.475 53.475 55.012 -1.537 RESID 73 (A): H 7.890 7.890 8.266 -0.376 RESID 74 (D): N 120.369 120.369 117.982 2.387 RESID 74 (D): HA 4.407 4.407 4.282 0.125 RESID 74 (D): CA 54.790 54.790 56.163 -1.373 RESID 74 (D): H 7.980 7.980 7.916 0.064 RESID 75 (L): N 123.629 123.629 120.641 2.988 RESID 75 (L): HA 3.978 3.978 4.160 -0.182 RESID 75 (L): CA 56.343 56.343 57.525 -1.182 RESID 75 (L): H 7.902 7.902 7.908 -0.006 RESID 76 (E): N 120.501 120.501 118.725 1.776 RESID 76 (E): HA 3.949 3.949 4.049 -0.100 RESID 76 (E): CA 57.239 57.239 58.919 -1.680 RESID 76 (E): H 7.994 7.994 7.846 0.148 RESID 77 (H): N 119.010 119.010 117.859 1.151 RESID 77 (H): HA 4.399 4.399 4.324 0.075 RESID 77 (H): CA 56.044 56.044 58.433 -2.389 RESID 77 (H): H 7.959 7.959 7.796 0.163 N HA C CA CB H RESID 5 (S): 7.750 -0.073 ----- -2.224 ----- 0.555 RESID 6 (L): 6.140 -0.277 ----- 2.807 ----- 1.246 RESID 7 (T): 1.895 -0.902 ----- 6.906 ----- 0.138 RESID 8 (Q): -7.051 -0.357 ----- 0.648 ----- -1.579 RESID 9 (L): -0.314 0.019 ----- -0.970 ----- 0.366 RESID 10 (I): -1.027 -0.797 ----- 2.921 ----- 0.459 RESID 11 (L): -2.485 -0.374 ----- 1.149 ----- -0.411 RESID 12 (I): 3.885 -0.053 ----- -0.379 ----- 0.457 RESID 13 (R): 4.937 -0.315 ----- -1.406 ----- 0.455 RESID 14 (L): -1.525 0.618 ----- -2.433 ----- 0.207 RESID 15 (S): 2.665 -0.219 ----- 1.036 ----- -0.002 RESID 16 (N): 2.167 -0.095 ----- 0.391 ----- -0.706 RESID 17 (R): -1.970 0.265 ----- -4.407 ----- 0.084 RESID 18 (G): 1.786 ----- ----- -2.860 ----- -0.534 RESID 19 (C): 1.730 0.253 ----- -1.050 ----- -0.125 RESID 20 (Q): 2.063 1.099 ----- -2.679 ----- 0.257 RESID 21 (T): -1.029 -0.313 ----- -0.061 ----- 1.660 RESID 22 (L): -2.564 -1.150 ----- 6.157 ----- 0.265 RESID 23 (E): 1.410 -0.698 ----- 5.483 ----- -0.305 RESID 24 (E): -0.183 -0.125 ----- -0.785 ----- -1.115 RESID 25 (L): 3.636 0.232 ----- 0.342 ----- -0.100 RESID 26 (E): 9.344 -0.007 ----- 2.142 ----- 1.804 RESID 27 (E): 3.133 -0.068 ----- 0.100 ----- -0.685 RESID 28 (F): -3.301 0.174 ----- -0.190 ----- -0.856 RESID 29 (T): -5.632 -0.586 ----- -0.473 ----- 0.665 RESID 30 (Q): -0.507 -0.508 ----- 0.422 ----- 0.042 RESID 31 (A): 7.209 -0.022 ----- -1.132 ----- -0.353 RESID 32 (K): 2.298 0.146 ----- -1.341 ----- 0.194 RESID 33 (R): 8.677 -0.355 ----- 6.296 ----- 1.259 RESID 34 (E): -3.252 -0.354 ----- 3.716 ----- 0.728 RESID 35 (V): -5.736 0.060 ----- -1.613 ----- -2.222 RESID 36 (L): 6.117 -0.487 ----- 0.878 ----- -0.337 RESID 37 (L): 0.008 -0.121 ----- 0.888 ----- 0.489 RESID 38 (V): 3.664 -0.199 ----- 1.813 ----- -0.473 RESID 39 (T): 7.308 -0.222 ----- 2.677 ----- -0.690 RESID 40 (L): 2.274 -0.170 ----- -1.136 ----- 0.729 RESID 41 (T): 5.144 -0.249 ----- 1.923 ----- 0.394 RESID 42 (R): 3.099 0.232 ----- 0.838 ----- -0.391 RESID 43 (L): -2.248 -0.343 ----- -1.917 ----- -0.153 RESID 44 (H): 2.922 0.097 ----- 0.288 ----- 0.560 RESID 45 (Q): 6.296 -0.135 ----- 0.641 ----- 0.816 RESID 46 (R): -3.185 -0.085 ----- -2.001 ----- -0.202 RESID 47 (G): 2.165 ----- ----- -1.537 ----- -0.341 RESID 48 (V): 4.102 -0.436 ----- 2.531 ----- 0.296 RESID 49 (I): -9.068 1.177 ----- -3.935 ----- -0.950 RESID 50 (Y): 0.484 0.252 ----- -3.895 ----- 0.434 RESID 51 (R): 8.416 -0.430 ----- 0.438 ----- 1.135 RESID 52 (K): 1.546 -0.622 ----- 1.305 ----- -0.282 RESID 53 (W): -2.240 -0.342 ----- 0.992 ----- -0.183 RESID 54 (R): 3.974 -0.138 ----- 0.844 ----- 0.924 RESID 55 (H): 8.302 0.054 ----- 0.275 ----- 0.371 RESID 56 (F): 0.900 -0.393 ----- 1.509 ----- -0.306 RESID 57 (S): -0.027 -0.805 ----- -1.523 ----- -0.152 RESID 58 (G): -8.174 ----- ----- 0.389 ----- -0.141 RESID 59 (R): -5.024 0.598 ----- -2.294 ----- -1.100 RESID 60 (K): 4.595 1.069 ----- -0.931 ----- -0.128 RESID 61 (Y): 1.832 0.285 ----- 0.776 ----- 1.178 RESID 62 (R): 3.626 -0.977 ----- 0.517 ----- 0.851 RESID 63 (E): 0.924 -0.282 ----- -1.028 ----- -0.760 RESID 64 (Y): -0.017 0.550 ----- -1.243 ----- -0.408 RESID 65 (C): -4.266 -0.150 ----- -4.345 ----- 0.003 RESID 66 (L): -1.088 -0.805 ----- 2.375 ----- -0.228 RESID 67 (K): 4.545 -0.661 ----- 4.161 ----- -0.763 RESID 68 (H): -4.750 0.028 ----- -0.668 ----- 0.293 RESID 69 (R): 0.646 -0.496 ----- 2.057 ----- 0.408 RESID 70 (D): -1.826 -0.261 ----- -0.598 ----- -0.451 RESID 71 (E): -4.063 0.037 ----- 0.426 ----- -0.208 RESID 72 (L): -4.243 0.140 ----- -2.342 ----- -0.441 RESID 73 (A): 2.300 0.073 ----- -1.537 ----- -0.376 RESID 74 (D): 2.387 0.125 ----- -1.373 ----- 0.064 RESID 75 (L): 2.988 -0.182 ----- -1.182 ----- -0.006 RESID 76 (E): 1.776 -0.100 ----- -1.680 ----- 0.148 RESID 77 (H): 1.151 0.075 ----- -2.389 ----- 0.163 DATA CS_STAT_INFO N RMS: 4.202 ppm Count: 74 Average Difference: -1.086 +/- 4.086 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 77 Average Difference: 0.125 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.342 ppm Count: 74 Average Difference: -0.068 +/- 2.357 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 74 Average Difference: -0.015 +/- 0.694 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.953 3.461 RESID 4 (L): HA 4.352 4.352 4.223 0.129 RESID 4 (L): CA 54.670 54.670 56.467 -1.797 RESID 4 (L): H 7.844 7.844 8.194 -0.350 RESID 5 (S): N 120.078 120.078 112.276 7.802 RESID 5 (S): HA 4.279 4.279 4.272 0.007 RESID 5 (S): CA 57.119 57.119 58.359 -1.240 RESID 5 (S): H 8.615 8.615 7.989 0.626 RESID 6 (L): N 124.468 124.468 120.571 3.897 RESID 6 (L): HA 3.923 3.923 4.505 -0.582 RESID 6 (L): CA 58.493 58.493 54.384 4.109 RESID 6 (L): H 8.719 8.719 7.271 1.448 RESID 7 (T): N 115.018 115.018 115.482 -0.464 RESID 7 (T): HA 3.344 3.344 4.357 -1.013 RESID 7 (T): CA 68.469 68.469 61.267 7.202 RESID 7 (T): H 7.986 7.986 8.893 -0.907 RESID 8 (Q): N 120.628 120.628 120.512 0.116 RESID 8 (Q): HA 3.729 3.729 4.168 -0.439 RESID 8 (Q): CA 59.628 59.628 59.480 0.148 RESID 8 (Q): H 7.398 7.398 8.882 -1.484 RESID 9 (L): N 121.103 121.103 120.767 0.336 RESID 9 (L): HA 3.959 3.959 3.995 -0.036 RESID 9 (L): CA 58.553 58.553 59.844 -1.291 RESID 9 (L): H 8.324 8.324 8.185 0.139 RESID 10 (I): N 119.788 119.788 122.212 -2.424 RESID 10 (I): HA 3.226 3.226 3.894 -0.668 RESID 10 (I): CA 66.319 66.319 64.748 1.571 RESID 10 (I): H 8.149 8.149 7.864 0.285 RESID 11 (L): N 119.842 119.842 120.660 -0.818 RESID 11 (L): HA 3.692 3.692 4.135 -0.443 RESID 11 (L): CA 58.911 58.911 58.223 0.688 RESID 11 (L): H 7.847 7.847 8.537 -0.690 RESID 12 (I): N 123.069 123.069 119.280 3.789 RESID 12 (I): HA 3.519 3.519 3.602 -0.083 RESID 12 (I): CA 65.243 65.243 65.509 -0.266 RESID 12 (I): H 8.323 8.323 7.647 0.676 RESID 13 (R): N 124.216 124.216 119.416 4.800 RESID 13 (R): HA 3.619 3.619 3.930 -0.311 RESID 13 (R): CA 57.717 57.717 59.422 -1.705 RESID 13 (R): H 7.796 7.796 7.862 -0.066 RESID 14 (L): N 118.657 118.657 119.313 -0.656 RESID 14 (L): HA 4.371 4.371 3.860 0.511 RESID 14 (L): CA 56.641 56.641 58.827 -2.186 RESID 14 (L): H 8.450 8.450 8.420 0.030 RESID 15 (S): N 116.873 116.873 115.755 1.118 RESID 15 (S): HA 3.949 3.949 3.948 0.001 RESID 15 (S): CA 61.540 61.540 60.602 0.938 RESID 15 (S): H 7.864 7.864 7.997 -0.133 RESID 16 (N): N 118.994 118.994 116.083 2.911 RESID 16 (N): HA 4.491 4.491 4.459 0.032 RESID 16 (N): CA 55.626 55.626 55.525 0.101 RESID 16 (N): H 7.804 7.804 8.507 -0.703 RESID 17 (R): N 117.557 117.557 119.712 -2.155 RESID 17 (R): HA 4.297 4.297 4.030 0.267 RESID 17 (R): CA 54.610 54.610 58.814 -4.204 RESID 17 (R): H 8.343 8.343 8.173 0.170 RESID 18 (G): N 110.623 110.623 108.820 1.803 RESID 18 (G): CA 44.455 44.455 47.370 -2.915 RESID 18 (G): H 7.303 7.303 7.833 -0.530 RESID 19 (C): N 117.667 117.667 115.511 2.156 RESID 19 (C): HA 4.902 4.902 4.622 0.280 RESID 19 (C): CA 58.254 58.254 57.637 0.617 RESID 19 (C): H 7.950 7.950 7.848 0.102 RESID 20 (Q): N 121.882 121.882 120.434 1.448 RESID 20 (Q): HA 5.104 5.104 3.888 1.216 RESID 20 (Q): CA 53.714 53.714 56.708 -2.994 RESID 20 (Q): H 8.615 8.615 8.567 0.048 RESID 21 (T): N 116.183 116.183 117.330 -1.147 RESID 21 (T): HA 4.847 4.847 5.272 -0.425 RESID 21 (T): CA 60.763 60.763 60.127 0.636 RESID 21 (T): H 9.557 9.557 7.948 1.609 RESID 22 (L): N 123.325 123.325 126.788 -3.463 RESID 22 (L): HA 3.777 3.777 4.929 -1.152 RESID 22 (L): CA 59.270 59.270 52.587 6.683 RESID 22 (L): H 9.257 9.257 9.057 0.200 RESID 23 (E): N 120.097 120.097 123.388 -3.291 RESID 23 (E): HA 3.923 3.923 4.643 -0.720 RESID 23 (E): CA 61.241 61.241 57.867 3.374 RESID 23 (E): H 9.030 9.030 9.272 -0.242 RESID 24 (E): N 122.438 122.438 127.385 -4.947 RESID 24 (E): HA 3.912 3.912 3.928 -0.016 RESID 24 (E): CA 59.270 59.270 60.782 -1.512 RESID 24 (E): H 7.734 7.734 9.175 -1.441 RESID 25 (L): N 123.263 123.263 117.848 5.415 RESID 25 (L): HA 4.132 4.132 4.008 0.124 RESID 25 (L): CA 58.314 58.314 58.065 0.249 RESID 25 (L): H 8.350 8.350 8.714 -0.364 RESID 26 (E): N 129.504 129.504 120.477 9.027 RESID 26 (E): HA 3.601 3.601 4.128 -0.527 RESID 26 (E): CA 60.942 60.942 59.101 1.841 RESID 26 (E): H 9.362 9.362 8.010 1.352 RESID 27 (E): N 121.392 121.392 118.905 2.487 RESID 27 (E): HA 3.857 3.857 4.027 -0.170 RESID 27 (E): CA 59.389 59.389 59.765 -0.376 RESID 27 (E): H 7.741 7.741 8.773 -1.032 RESID 28 (F): N 117.204 117.204 120.654 -3.450 RESID 28 (F): HA 4.297 4.297 4.157 0.140 RESID 28 (F): CA 60.823 60.823 61.196 -0.373 RESID 28 (F): H 7.392 7.392 8.344 -0.952 RESID 29 (T): N 107.601 107.601 113.347 -5.746 RESID 29 (T): HA 3.472 3.472 4.089 -0.617 RESID 29 (T): CA 63.989 63.989 64.438 -0.449 RESID 29 (T): H 8.220 8.220 7.807 0.413 RESID 30 (Q): N 116.862 116.862 120.584 -3.722 RESID 30 (Q): HA 3.729 3.729 4.119 -0.390 RESID 30 (Q): CA 57.478 57.478 58.485 -1.007 RESID 30 (Q): H 7.974 7.974 8.225 -0.251 RESID 31 (A): N 122.778 122.778 116.754 6.024 RESID 31 (A): HA 4.213 4.213 4.019 0.194 RESID 31 (A): CA 51.265 51.265 52.819 -1.554 RESID 31 (A): H 7.384 7.384 7.807 -0.423 RESID 32 (K): N 121.107 121.107 117.570 3.537 RESID 32 (K): HA 4.059 4.059 3.910 0.149 RESID 32 (K): CA 56.283 56.283 57.302 -1.019 RESID 32 (K): H 8.194 8.194 7.869 0.325 RESID 33 (R): N 126.754 126.754 117.957 8.797 RESID 33 (R): HA 4.269 4.269 4.595 -0.326 RESID 33 (R): CA 61.002 61.002 54.539 6.463 RESID 33 (R): H 8.690 8.690 7.443 1.247 RESID 34 (E): N 117.537 117.537 120.964 -3.427 RESID 34 (E): HA 3.857 3.857 4.191 -0.334 RESID 34 (E): CA 60.619 60.619 56.921 3.698 RESID 34 (E): H 9.236 9.236 8.504 0.732 RESID 35 (V): N 121.054 121.054 126.961 -5.907 RESID 35 (V): HA 3.674 3.674 3.623 0.051 RESID 35 (V): CA 65.064 65.064 66.685 -1.621 RESID 35 (V): H 6.681 6.681 8.903 -2.222 RESID 36 (L): N 126.417 126.417 120.292 6.125 RESID 36 (L): HA 3.619 3.619 4.104 -0.485 RESID 36 (L): CA 58.792 58.792 57.902 0.890 RESID 36 (L): H 8.140 8.140 8.473 -0.333 RESID 37 (L): N 120.272 120.272 120.247 0.025 RESID 37 (L): HA 3.766 3.766 3.897 -0.131 RESID 37 (L): CA 58.911 58.911 58.035 0.876 RESID 37 (L): H 8.492 8.492 8.001 0.491 RESID 38 (V): N 122.614 122.614 118.744 3.870 RESID 38 (V): HA 3.601 3.601 3.711 -0.110 RESID 38 (V): CA 66.916 66.916 65.424 1.492 RESID 38 (V): H 7.508 7.508 7.945 -0.437 RESID 39 (T): N 120.141 120.141 112.866 7.275 RESID 39 (T): HA 3.678 3.678 3.906 -0.228 RESID 39 (T): CA 67.812 67.812 65.090 2.722 RESID 39 (T): H 7.626 7.626 8.316 -0.690 RESID 40 (L): N 123.404 123.404 121.732 1.672 RESID 40 (L): HA 3.629 3.629 3.779 -0.150 RESID 40 (L): CA 58.433 58.433 59.712 -1.280 RESID 40 (L): H 8.644 8.644 8.023 0.621 RESID 41 (T): N 119.278 119.278 116.777 2.501 RESID 41 (T): HA 3.839 3.839 4.031 -0.192 RESID 41 (T): CA 67.573 67.573 67.611 -0.038 RESID 41 (T): H 8.169 8.169 7.718 0.451 RESID 42 (R): N 124.625 124.625 120.456 4.169 RESID 42 (R): HA 4.004 4.004 3.898 0.106 RESID 42 (R): CA 59.867 59.867 59.268 0.599 RESID 42 (R): H 7.748 7.748 8.362 -0.614 RESID 43 (L): N 120.115 120.115 122.472 -2.357 RESID 43 (L): HA 3.894 3.894 4.134 -0.240 RESID 43 (L): CA 58.135 58.135 60.377 -2.242 RESID 43 (L): H 7.963 7.963 8.379 -0.416 RESID 44 (H): N 123.297 123.297 120.867 2.430 RESID 44 (H): HA 4.407 4.407 4.339 0.068 RESID 44 (H): CA 59.688 59.688 59.556 0.133 RESID 44 (H): H 8.454 8.454 8.042 0.412 RESID 45 (Q): N 124.648 124.648 118.046 6.602 RESID 45 (Q): HA 3.821 3.821 3.968 -0.147 RESID 45 (Q): CA 59.270 59.270 58.779 0.491 RESID 45 (Q): H 8.626 8.626 8.290 0.336 RESID 46 (R): N 117.047 117.047 120.711 -3.664 RESID 46 (R): HA 4.169 4.169 4.215 -0.046 RESID 46 (R): CA 56.641 56.641 59.189 -2.548 RESID 46 (R): H 7.628 7.628 8.188 -0.560 RESID 47 (G): N 109.401 109.401 107.146 2.255 RESID 47 (G): CA 46.128 46.128 47.432 -1.304 RESID 47 (G): H 7.763 7.763 8.328 -0.565 RESID 48 (V): N 118.932 118.932 116.581 2.351 RESID 48 (V): HA 3.801 3.801 3.928 -0.127 RESID 48 (V): CA 64.168 64.168 63.008 1.160 RESID 48 (V): H 7.787 7.787 7.671 0.116 RESID 49 (I): N 110.494 110.494 117.820 -7.326 RESID 49 (I): HA 5.214 5.214 3.626 1.588 RESID 49 (I): CA 58.075 58.075 61.249 -3.174 RESID 49 (I): H 6.766 6.766 7.624 -0.858 RESID 50 (Y): N 120.330 120.330 120.450 -0.120 RESID 50 (Y): HA 4.884 4.884 4.405 0.479 RESID 50 (Y): CA 55.805 55.805 60.389 -4.584 RESID 50 (Y): H 9.025 9.025 8.310 0.715 RESID 51 (R): N 120.608 120.608 116.961 3.647 RESID 51 (R): HA 4.957 4.957 4.637 0.320 RESID 51 (R): CA 53.834 53.834 55.216 -1.382 RESID 51 (R): H 8.511 8.511 7.171 1.340 RESID 52 (K): N 121.992 121.992 126.261 -4.269 RESID 52 (K): HA 4.371 4.371 4.972 -0.601 RESID 52 (K): CA 55.626 55.626 54.568 1.058 RESID 52 (K): H 8.324 8.324 9.107 -0.783 RESID 53 (W): N 121.803 121.803 119.528 2.275 RESID 53 (W): HA 4.996 4.996 5.636 -0.640 RESID 53 (W): CA 56.462 56.462 54.885 1.577 RESID 53 (W): H 8.457 8.457 8.562 -0.105 RESID 54 (R): N 127.059 127.059 120.296 6.763 RESID 54 (R): HA 4.462 4.462 4.604 -0.142 RESID 54 (R): CA 55.088 55.088 54.220 0.868 RESID 54 (R): H 9.555 9.555 8.685 0.870 RESID 55 (H): N 127.930 127.930 119.854 8.076 RESID 55 (H): HA 5.089 5.089 5.249 -0.160 RESID 55 (H): CA 55.984 55.984 54.935 1.048 RESID 55 (H): H 9.019 9.019 8.774 0.245 RESID 56 (F): N 125.912 125.912 123.984 1.928 RESID 56 (F): HA 4.627 4.627 4.862 -0.235 RESID 56 (F): CA 58.195 58.195 56.849 1.347 RESID 56 (F): H 8.707 8.707 8.770 -0.063 RESID 57 (S): N 124.434 124.434 121.628 2.806 RESID 57 (S): HA 3.727 3.727 5.292 -1.565 RESID 57 (S): CA 58.433 58.433 56.796 1.637 RESID 57 (S): H 8.829 8.829 8.943 -0.114 RESID 58 (G): N 108.465 108.465 114.020 -5.555 RESID 58 (G): CA 45.769 45.769 44.115 1.654 RESID 58 (G): H 8.456 8.456 8.437 0.019 RESID 59 (R): N 122.424 122.424 128.398 -5.974 RESID 59 (R): HA 4.381 4.381 3.735 0.646 RESID 59 (R): CA 54.849 54.849 57.003 -2.154 RESID 59 (R): H 7.803 7.803 9.101 -1.298 RESID 60 (K): N 121.613 121.613 117.099 4.514 RESID 60 (K): HA 5.041 5.041 3.921 1.120 RESID 60 (K): CA 55.122 55.122 56.583 -1.461 RESID 60 (K): H 7.912 7.912 8.496 -0.584 RESID 61 (Y): N 122.435 122.435 120.199 2.236 RESID 61 (Y): HA 4.902 4.902 4.718 0.184 RESID 61 (Y): CA 56.522 56.522 56.501 0.021 RESID 61 (Y): H 8.883 8.883 7.951 0.932 RESID 62 (R): N 127.580 127.580 122.540 5.040 RESID 62 (R): HA 3.766 3.766 5.036 -1.270 RESID 62 (R): CA 56.402 56.402 55.682 0.720 RESID 62 (R): H 9.197 9.197 8.369 0.828 RESID 63 (E): N 124.048 124.048 123.909 0.139 RESID 63 (E): HA 4.426 4.426 4.529 -0.103 RESID 63 (E): CA 53.834 53.834 54.970 -1.136 RESID 63 (E): H 8.525 8.525 9.314 -0.789 RESID 64 (Y): N 121.860 121.860 122.522 -0.662 RESID 64 (Y): HA 4.536 4.536 4.875 -0.339 RESID 64 (Y): CA 57.358 57.358 56.848 0.510 RESID 64 (Y): H 8.578 8.578 8.938 -0.360 RESID 65 (C): N 119.180 119.180 124.295 -5.115 RESID 65 (C): HA 4.756 4.756 4.892 -0.136 RESID 65 (C): CA 53.177 53.177 58.203 -5.026 RESID 65 (C): H 8.313 8.313 8.319 -0.006 RESID 66 (L): N 125.298 125.298 126.161 -0.863 RESID 66 (L): HA 4.151 4.151 5.076 -0.925 RESID 66 (L): CA 55.805 55.805 53.941 1.865 RESID 66 (L): H 8.917 8.917 9.167 -0.250 RESID 67 (K): N 126.834 126.834 120.477 6.357 RESID 67 (K): HA 4.169 4.169 5.042 -0.873 RESID 67 (K): CA 57.478 57.478 53.143 4.335 RESID 67 (K): H 7.966 7.966 9.158 -1.192 RESID 68 (H): N 122.718 122.718 122.284 0.434 RESID 68 (H): HA 4.583 4.583 4.880 -0.297 RESID 68 (H): CA 55.566 55.566 57.151 -1.585 RESID 68 (H): H 8.648 8.648 8.568 0.080 RESID 69 (R): N 125.371 125.371 118.472 6.899 RESID 69 (R): HA 4.093 4.093 4.092 0.001 RESID 69 (R): CA 56.940 56.940 58.398 -1.458 RESID 69 (R): H 8.334 8.334 7.482 0.852 RESID 70 (D): N 123.332 123.332 116.826 6.506 RESID 70 (D): HA 4.427 4.427 4.402 0.025 RESID 70 (D): CA 54.908 54.908 54.249 0.659 RESID 70 (D): H 8.400 8.400 7.658 0.742 RESID 71 (E): N 123.365 123.365 120.662 2.703 RESID 71 (E): HA 4.077 4.077 4.174 -0.097 RESID 71 (E): CA 57.484 57.484 56.747 0.737 RESID 71 (E): H 8.300 8.300 7.794 0.506 RESID 72 (L): N 123.444 123.444 126.836 -3.392 RESID 72 (L): HA 4.114 4.114 4.064 0.050 RESID 72 (L): CA 55.865 55.865 58.465 -2.600 RESID 72 (L): H 8.038 8.038 8.771 -0.733 RESID 73 (A): N 125.204 125.204 121.999 3.205 RESID 73 (A): HA 4.041 4.041 4.080 -0.039 RESID 73 (A): CA 53.475 53.475 55.055 -1.580 RESID 73 (A): H 7.890 7.890 8.428 -0.538 RESID 74 (D): N 120.369 120.369 118.911 1.458 RESID 74 (D): HA 4.407 4.407 4.510 -0.103 RESID 74 (D): CA 54.790 54.790 56.700 -1.910 RESID 74 (D): H 7.980 7.980 8.113 -0.133 RESID 75 (L): N 123.629 123.629 121.318 2.311 RESID 75 (L): HA 3.978 3.978 4.176 -0.198 RESID 75 (L): CA 56.343 56.343 57.827 -1.484 RESID 75 (L): H 7.902 7.902 8.622 -0.720 RESID 76 (E): N 120.501 120.501 119.326 1.175 RESID 76 (E): HA 3.949 3.949 4.229 -0.280 RESID 76 (E): CA 57.239 57.239 59.176 -1.937 RESID 76 (E): H 7.994 7.994 7.943 0.051 RESID 77 (H): N 119.010 119.010 118.384 0.626 RESID 77 (H): HA 4.399 4.399 4.370 0.029 RESID 77 (H): CA 56.044 56.044 58.456 -2.412 RESID 77 (H): H 7.959 7.959 7.849 0.110 N HA C CA CB H RESID 5 (S): 7.802 0.007 ----- -1.240 ----- 0.626 RESID 6 (L): 3.897 -0.582 ----- 4.109 ----- 1.448 RESID 7 (T): -0.464 -1.013 ----- 7.202 ----- -0.907 RESID 8 (Q): 0.116 -0.439 ----- 0.148 ----- -1.484 RESID 9 (L): 0.336 -0.036 ----- -1.291 ----- 0.139 RESID 10 (I): -2.424 -0.668 ----- 1.571 ----- 0.285 RESID 11 (L): -0.818 -0.443 ----- 0.688 ----- -0.690 RESID 12 (I): 3.789 -0.083 ----- -0.266 ----- 0.676 RESID 13 (R): 4.800 -0.311 ----- -1.705 ----- -0.066 RESID 14 (L): -0.656 0.511 ----- -2.186 ----- 0.030 RESID 15 (S): 1.118 0.001 ----- 0.938 ----- -0.133 RESID 16 (N): 2.911 0.032 ----- 0.101 ----- -0.703 RESID 17 (R): -2.155 0.267 ----- -4.204 ----- 0.170 RESID 18 (G): 1.803 ----- ----- -2.915 ----- -0.530 RESID 19 (C): 2.156 0.280 ----- 0.617 ----- 0.102 RESID 20 (Q): 1.448 1.216 ----- -2.994 ----- 0.048 RESID 21 (T): -1.147 -0.425 ----- 0.636 ----- 1.609 RESID 22 (L): -3.463 -1.152 ----- 6.683 ----- 0.200 RESID 23 (E): -3.291 -0.720 ----- 3.374 ----- -0.242 RESID 24 (E): -4.947 -0.016 ----- -1.512 ----- -1.441 RESID 25 (L): 5.415 0.124 ----- 0.249 ----- -0.364 RESID 26 (E): 9.027 -0.527 ----- 1.841 ----- 1.352 RESID 27 (E): 2.487 -0.170 ----- -0.376 ----- -1.032 RESID 28 (F): -3.450 0.140 ----- -0.373 ----- -0.952 RESID 29 (T): -5.746 -0.617 ----- -0.449 ----- 0.413 RESID 30 (Q): -3.722 -0.390 ----- -1.007 ----- -0.251 RESID 31 (A): 6.024 0.194 ----- -1.554 ----- -0.423 RESID 32 (K): 3.537 0.149 ----- -1.019 ----- 0.325 RESID 33 (R): 8.797 -0.326 ----- 6.463 ----- 1.247 RESID 34 (E): -3.427 -0.334 ----- 3.698 ----- 0.732 RESID 35 (V): -5.907 0.051 ----- -1.621 ----- -2.222 RESID 36 (L): 6.125 -0.485 ----- 0.890 ----- -0.333 RESID 37 (L): 0.025 -0.131 ----- 0.876 ----- 0.491 RESID 38 (V): 3.870 -0.110 ----- 1.492 ----- -0.437 RESID 39 (T): 7.275 -0.228 ----- 2.722 ----- -0.690 RESID 40 (L): 1.672 -0.150 ----- -1.280 ----- 0.621 RESID 41 (T): 2.501 -0.192 ----- -0.038 ----- 0.451 RESID 42 (R): 4.169 0.106 ----- 0.599 ----- -0.614 RESID 43 (L): -2.357 -0.240 ----- -2.242 ----- -0.416 RESID 44 (H): 2.430 0.068 ----- 0.133 ----- 0.412 RESID 45 (Q): 6.602 -0.147 ----- 0.491 ----- 0.336 RESID 46 (R): -3.664 -0.046 ----- -2.548 ----- -0.560 RESID 47 (G): 2.255 ----- ----- -1.304 ----- -0.565 RESID 48 (V): 2.351 -0.127 ----- 1.160 ----- 0.116 RESID 49 (I): -7.326 1.588 ----- -3.174 ----- -0.858 RESID 50 (Y): -0.120 0.479 ----- -4.584 ----- 0.715 RESID 51 (R): 3.647 0.320 ----- -1.382 ----- 1.340 RESID 52 (K): -4.269 -0.601 ----- 1.058 ----- -0.783 RESID 53 (W): 2.275 -0.640 ----- 1.577 ----- -0.105 RESID 54 (R): 6.763 -0.142 ----- 0.868 ----- 0.870 RESID 55 (H): 8.076 -0.160 ----- 1.048 ----- 0.245 RESID 56 (F): 1.928 -0.235 ----- 1.347 ----- -0.063 RESID 57 (S): 2.806 -1.565 ----- 1.637 ----- -0.114 RESID 58 (G): -5.555 ----- ----- 1.654 ----- 0.019 RESID 59 (R): -5.974 0.646 ----- -2.154 ----- -1.298 RESID 60 (K): 4.514 1.120 ----- -1.461 ----- -0.584 RESID 61 (Y): 2.236 0.184 ----- 0.021 ----- 0.932 RESID 62 (R): 5.040 -1.270 ----- 0.720 ----- 0.828 RESID 63 (E): 0.139 -0.103 ----- -1.136 ----- -0.789 RESID 64 (Y): -0.662 -0.339 ----- 0.510 ----- -0.360 RESID 65 (C): -5.115 -0.136 ----- -5.026 ----- -0.006 RESID 66 (L): -0.863 -0.925 ----- 1.865 ----- -0.250 RESID 67 (K): 6.357 -0.873 ----- 4.335 ----- -1.192 RESID 68 (H): 0.434 -0.297 ----- -1.585 ----- 0.080 RESID 69 (R): 6.899 0.001 ----- -1.458 ----- 0.852 RESID 70 (D): 6.506 0.025 ----- 0.659 ----- 0.742 RESID 71 (E): 2.703 -0.097 ----- 0.737 ----- 0.506 RESID 72 (L): -3.392 0.050 ----- -2.600 ----- -0.733 RESID 73 (A): 3.205 -0.039 ----- -1.580 ----- -0.538 RESID 74 (D): 1.458 -0.103 ----- -1.910 ----- -0.133 RESID 75 (L): 2.311 -0.198 ----- -1.484 ----- -0.720 RESID 76 (E): 1.175 -0.280 ----- -1.937 ----- 0.051 RESID 77 (H): 0.626 0.029 ----- -2.412 ----- 0.110 DATA CS_STAT_INFO N RMS: 4.178 ppm Count: 74 Average Difference: -1.302 +/- 3.997 ppm DATA CS_STAT_INFO HA RMS: 0.512 ppm Count: 77 Average Difference: 0.139 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.348 ppm Count: 74 Average Difference: 0.042 +/- 2.363 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 74 Average Difference: 0.065 +/- 0.738 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.240 3.174 RESID 4 (L): HA 4.352 4.352 4.149 0.203 RESID 4 (L): CA 54.670 54.670 56.907 -2.237 RESID 4 (L): H 7.844 7.844 8.175 -0.331 RESID 5 (S): N 120.078 120.078 111.722 8.356 RESID 5 (S): HA 4.279 4.279 4.268 0.011 RESID 5 (S): CA 57.119 57.119 58.642 -1.524 RESID 5 (S): H 8.615 8.615 8.090 0.525 RESID 6 (L): N 124.468 124.468 119.454 5.014 RESID 6 (L): HA 3.923 3.923 4.581 -0.658 RESID 6 (L): CA 58.493 58.493 53.728 4.764 RESID 6 (L): H 8.719 8.719 7.337 1.382 RESID 7 (T): N 115.018 115.018 114.628 0.390 RESID 7 (T): HA 3.344 3.344 4.329 -0.985 RESID 7 (T): CA 68.469 68.469 61.515 6.954 RESID 7 (T): H 7.986 7.986 8.910 -0.924 RESID 8 (Q): N 120.628 120.628 121.250 -0.622 RESID 8 (Q): HA 3.729 3.729 4.181 -0.452 RESID 8 (Q): CA 59.628 59.628 59.008 0.620 RESID 8 (Q): H 7.398 7.398 8.970 -1.571 RESID 9 (L): N 121.103 121.103 121.585 -0.482 RESID 9 (L): HA 3.959 3.959 3.972 -0.013 RESID 9 (L): CA 58.553 58.553 59.565 -1.012 RESID 9 (L): H 8.324 8.324 8.069 0.255 RESID 10 (I): N 119.788 119.788 122.209 -2.421 RESID 10 (I): HA 3.226 3.226 3.892 -0.666 RESID 10 (I): CA 66.319 66.319 64.782 1.537 RESID 10 (I): H 8.149 8.149 7.930 0.219 RESID 11 (L): N 119.842 119.842 120.597 -0.755 RESID 11 (L): HA 3.692 3.692 4.145 -0.453 RESID 11 (L): CA 58.911 58.911 58.065 0.846 RESID 11 (L): H 7.847 7.847 8.307 -0.460 RESID 12 (I): N 123.069 123.069 119.809 3.260 RESID 12 (I): HA 3.519 3.519 3.576 -0.057 RESID 12 (I): CA 65.243 65.243 65.594 -0.351 RESID 12 (I): H 8.323 8.323 7.903 0.420 RESID 13 (R): N 124.216 124.216 119.330 4.886 RESID 13 (R): HA 3.619 3.619 3.908 -0.289 RESID 13 (R): CA 57.717 57.717 59.362 -1.645 RESID 13 (R): H 7.796 7.796 7.961 -0.165 RESID 14 (L): N 118.657 118.657 120.252 -1.595 RESID 14 (L): HA 4.371 4.371 3.839 0.532 RESID 14 (L): CA 56.641 56.641 58.830 -2.189 RESID 14 (L): H 8.450 8.450 8.216 0.234 RESID 15 (S): N 116.873 116.873 115.316 1.557 RESID 15 (S): HA 3.949 3.949 3.901 0.048 RESID 15 (S): CA 61.540 61.540 60.601 0.939 RESID 15 (S): H 7.864 7.864 7.988 -0.124 RESID 16 (N): N 118.994 118.994 116.293 2.701 RESID 16 (N): HA 4.491 4.491 4.705 -0.214 RESID 16 (N): CA 55.626 55.626 55.391 0.235 RESID 16 (N): H 7.804 7.804 8.316 -0.512 RESID 17 (R): N 117.557 117.557 118.546 -0.989 RESID 17 (R): HA 4.297 4.297 4.083 0.214 RESID 17 (R): CA 54.610 54.610 58.650 -4.040 RESID 17 (R): H 8.343 8.343 7.803 0.540 RESID 18 (G): N 110.623 110.623 107.035 3.588 RESID 18 (G): CA 44.455 44.455 46.538 -2.083 RESID 18 (G): H 7.303 7.303 7.678 -0.375 RESID 19 (C): N 117.667 117.667 117.672 -0.005 RESID 19 (C): HA 4.902 4.902 4.711 0.191 RESID 19 (C): CA 58.254 58.254 57.366 0.888 RESID 19 (C): H 7.950 7.950 7.878 0.072 RESID 20 (Q): N 121.882 121.882 120.861 1.021 RESID 20 (Q): HA 5.104 5.104 4.051 1.053 RESID 20 (Q): CA 53.714 53.714 57.412 -3.698 RESID 20 (Q): H 8.615 8.615 8.741 -0.126 RESID 21 (T): N 116.183 116.183 108.837 7.346 RESID 21 (T): HA 4.847 4.847 5.267 -0.420 RESID 21 (T): CA 60.763 60.763 59.544 1.218 RESID 21 (T): H 9.557 9.557 7.564 1.993 RESID 22 (L): N 123.325 123.325 121.481 1.844 RESID 22 (L): HA 3.777 3.777 5.393 -1.616 RESID 22 (L): CA 59.270 59.270 52.696 6.574 RESID 22 (L): H 9.257 9.257 8.862 0.395 RESID 23 (E): N 120.097 120.097 117.063 3.034 RESID 23 (E): HA 3.923 3.923 4.785 -0.862 RESID 23 (E): CA 61.241 61.241 53.982 7.259 RESID 23 (E): H 9.030 9.030 9.271 -0.241 RESID 24 (E): N 122.438 122.438 121.087 1.351 RESID 24 (E): HA 3.912 3.912 4.003 -0.091 RESID 24 (E): CA 59.270 59.270 60.497 -1.227 RESID 24 (E): H 7.734 7.734 9.264 -1.530 RESID 25 (L): N 123.263 123.263 120.872 2.391 RESID 25 (L): HA 4.132 4.132 4.181 -0.049 RESID 25 (L): CA 58.314 58.314 57.957 0.357 RESID 25 (L): H 8.350 8.350 8.304 0.046 RESID 26 (E): N 129.504 129.504 119.562 9.942 RESID 26 (E): HA 3.601 3.601 4.116 -0.515 RESID 26 (E): CA 60.942 60.942 59.244 1.698 RESID 26 (E): H 9.362 9.362 8.056 1.306 RESID 27 (E): N 121.392 121.392 118.486 2.906 RESID 27 (E): HA 3.857 3.857 4.121 -0.264 RESID 27 (E): CA 59.389 59.389 59.460 -0.071 RESID 27 (E): H 7.741 7.741 8.562 -0.821 RESID 28 (F): N 117.204 117.204 120.990 -3.786 RESID 28 (F): HA 4.297 4.297 4.267 0.030 RESID 28 (F): CA 60.823 60.823 61.339 -0.516 RESID 28 (F): H 7.392 7.392 8.250 -0.858 RESID 29 (T): N 107.601 107.601 112.484 -4.883 RESID 29 (T): HA 3.472 3.472 4.072 -0.600 RESID 29 (T): CA 63.989 63.989 64.228 -0.239 RESID 29 (T): H 8.220 8.220 7.739 0.481 RESID 30 (Q): N 116.862 116.862 118.399 -1.537 RESID 30 (Q): HA 3.729 3.729 4.134 -0.405 RESID 30 (Q): CA 57.478 57.478 58.502 -1.024 RESID 30 (Q): H 7.974 7.974 7.968 0.006 RESID 31 (A): N 122.778 122.778 118.385 4.393 RESID 31 (A): HA 4.213 4.213 3.965 0.248 RESID 31 (A): CA 51.265 51.265 52.768 -1.503 RESID 31 (A): H 7.384 7.384 8.118 -0.734 RESID 32 (K): N 121.107 121.107 117.770 3.337 RESID 32 (K): HA 4.059 4.059 3.927 0.132 RESID 32 (K): CA 56.283 56.283 57.530 -1.247 RESID 32 (K): H 8.194 8.194 7.786 0.408 RESID 33 (R): N 126.754 126.754 117.482 9.272 RESID 33 (R): HA 4.269 4.269 4.585 -0.316 RESID 33 (R): CA 61.002 61.002 54.938 6.064 RESID 33 (R): H 8.690 8.690 7.576 1.114 RESID 34 (E): N 117.537 117.537 120.540 -3.003 RESID 34 (E): HA 3.857 3.857 4.195 -0.338 RESID 34 (E): CA 60.619 60.619 56.366 4.253 RESID 34 (E): H 9.236 9.236 8.555 0.681 RESID 35 (V): N 121.054 121.054 126.284 -5.230 RESID 35 (V): HA 3.674 3.674 3.758 -0.084 RESID 35 (V): CA 65.064 65.064 65.334 -0.270 RESID 35 (V): H 6.681 6.681 8.862 -2.181 RESID 36 (L): N 126.417 126.417 121.379 5.038 RESID 36 (L): HA 3.619 3.619 4.083 -0.464 RESID 36 (L): CA 58.792 58.792 58.058 0.734 RESID 36 (L): H 8.140 8.140 8.594 -0.454 RESID 37 (L): N 120.272 120.272 120.703 -0.431 RESID 37 (L): HA 3.766 3.766 3.905 -0.139 RESID 37 (L): CA 58.911 58.911 58.151 0.760 RESID 37 (L): H 8.492 8.492 7.451 1.041 RESID 38 (V): N 122.614 122.614 119.165 3.449 RESID 38 (V): HA 3.601 3.601 3.770 -0.169 RESID 38 (V): CA 66.916 66.916 65.282 1.634 RESID 38 (V): H 7.508 7.508 7.830 -0.322 RESID 39 (T): N 120.141 120.141 113.386 6.755 RESID 39 (T): HA 3.678 3.678 3.689 -0.011 RESID 39 (T): CA 67.812 67.812 65.335 2.477 RESID 39 (T): H 7.626 7.626 8.144 -0.518 RESID 40 (L): N 123.404 123.404 119.379 4.025 RESID 40 (L): HA 3.629 3.629 3.749 -0.120 RESID 40 (L): CA 58.433 58.433 59.506 -1.073 RESID 40 (L): H 8.644 8.644 7.802 0.842 RESID 41 (T): N 119.278 119.278 114.050 5.228 RESID 41 (T): HA 3.839 3.839 4.140 -0.301 RESID 41 (T): CA 67.573 67.573 65.725 1.849 RESID 41 (T): H 8.169 8.169 7.714 0.455 RESID 42 (R): N 124.625 124.625 121.861 2.764 RESID 42 (R): HA 4.004 4.004 3.959 0.045 RESID 42 (R): CA 59.867 59.867 59.193 0.674 RESID 42 (R): H 7.748 7.748 8.334 -0.586 RESID 43 (L): N 120.115 120.115 122.439 -2.324 RESID 43 (L): HA 3.894 3.894 4.202 -0.308 RESID 43 (L): CA 58.135 58.135 60.289 -2.154 RESID 43 (L): H 7.963 7.963 8.455 -0.492 RESID 44 (H): N 123.297 123.297 120.578 2.719 RESID 44 (H): HA 4.407 4.407 4.288 0.119 RESID 44 (H): CA 59.688 59.688 59.694 -0.006 RESID 44 (H): H 8.454 8.454 7.990 0.464 RESID 45 (Q): N 124.648 124.648 117.286 7.362 RESID 45 (Q): HA 3.821 3.821 4.040 -0.219 RESID 45 (Q): CA 59.270 59.270 58.491 0.779 RESID 45 (Q): H 8.626 8.626 8.141 0.485 RESID 46 (R): N 117.047 117.047 121.313 -4.266 RESID 46 (R): HA 4.169 4.169 4.409 -0.240 RESID 46 (R): CA 56.641 56.641 59.572 -2.930 RESID 46 (R): H 7.628 7.628 8.358 -0.730 RESID 47 (G): N 109.401 109.401 108.036 1.365 RESID 47 (G): CA 46.128 46.128 47.464 -1.336 RESID 47 (G): H 7.763 7.763 8.425 -0.662 RESID 48 (V): N 118.932 118.932 116.882 2.050 RESID 48 (V): HA 3.801 3.801 4.138 -0.337 RESID 48 (V): CA 64.168 64.168 62.315 1.853 RESID 48 (V): H 7.787 7.787 7.523 0.264 RESID 49 (I): N 110.494 110.494 118.342 -7.848 RESID 49 (I): HA 5.214 5.214 3.835 1.379 RESID 49 (I): CA 58.075 58.075 61.959 -3.884 RESID 49 (I): H 6.766 6.766 7.652 -0.886 RESID 50 (Y): N 120.330 120.330 117.981 2.349 RESID 50 (Y): HA 4.884 4.884 4.627 0.257 RESID 50 (Y): CA 55.805 55.805 59.158 -3.353 RESID 50 (Y): H 9.025 9.025 8.272 0.753 RESID 51 (R): N 120.608 120.608 116.137 4.471 RESID 51 (R): HA 4.957 4.957 5.331 -0.374 RESID 51 (R): CA 53.834 53.834 54.032 -0.198 RESID 51 (R): H 8.511 8.511 7.509 1.002 RESID 52 (K): N 121.992 121.992 122.686 -0.694 RESID 52 (K): HA 4.371 4.371 5.066 -0.695 RESID 52 (K): CA 55.626 55.626 53.587 2.039 RESID 52 (K): H 8.324 8.324 9.025 -0.701 RESID 53 (W): N 121.803 121.803 121.882 -0.079 RESID 53 (W): HA 4.996 4.996 5.005 -0.009 RESID 53 (W): CA 56.462 56.462 55.852 0.610 RESID 53 (W): H 8.457 8.457 8.440 0.017 RESID 54 (R): N 127.059 127.059 124.297 2.762 RESID 54 (R): HA 4.462 4.462 4.700 -0.238 RESID 54 (R): CA 55.088 55.088 54.898 0.191 RESID 54 (R): H 9.555 9.555 8.421 1.134 RESID 55 (H): N 127.930 127.930 123.780 4.150 RESID 55 (H): HA 5.089 5.089 5.312 -0.223 RESID 55 (H): CA 55.984 55.984 55.310 0.674 RESID 55 (H): H 9.019 9.019 8.965 0.054 RESID 56 (F): N 125.912 125.912 125.234 0.678 RESID 56 (F): HA 4.627 4.627 5.068 -0.441 RESID 56 (F): CA 58.195 58.195 56.842 1.353 RESID 56 (F): H 8.707 8.707 8.911 -0.204 RESID 57 (S): N 124.434 124.434 123.789 0.645 RESID 57 (S): HA 3.727 3.727 5.175 -1.448 RESID 57 (S): CA 58.433 58.433 57.534 0.899 RESID 57 (S): H 8.829 8.829 9.019 -0.190 RESID 58 (G): N 108.465 108.465 110.694 -2.229 RESID 58 (G): CA 45.769 45.769 44.357 1.412 RESID 58 (G): H 8.456 8.456 8.396 0.060 RESID 59 (R): N 122.424 122.424 121.299 1.125 RESID 59 (R): HA 4.381 4.381 4.008 0.373 RESID 59 (R): CA 54.849 54.849 56.765 -1.916 RESID 59 (R): H 7.803 7.803 9.106 -1.303 RESID 60 (K): N 121.613 121.613 117.631 3.982 RESID 60 (K): HA 5.041 5.041 3.852 1.189 RESID 60 (K): CA 55.122 55.122 56.316 -1.194 RESID 60 (K): H 7.912 7.912 8.541 -0.629 RESID 61 (Y): N 122.435 122.435 119.796 2.639 RESID 61 (Y): HA 4.902 4.902 4.589 0.313 RESID 61 (Y): CA 56.522 56.522 55.691 0.831 RESID 61 (Y): H 8.883 8.883 7.338 1.545 RESID 62 (R): N 127.580 127.580 125.854 1.726 RESID 62 (R): HA 3.766 3.766 4.642 -0.876 RESID 62 (R): CA 56.402 56.402 55.987 0.415 RESID 62 (R): H 9.197 9.197 8.638 0.559 RESID 63 (E): N 124.048 124.048 125.972 -1.924 RESID 63 (E): HA 4.426 4.426 4.449 -0.023 RESID 63 (E): CA 53.834 53.834 54.934 -1.100 RESID 63 (E): H 8.525 8.525 9.278 -0.753 RESID 64 (Y): N 121.860 121.860 125.508 -3.648 RESID 64 (Y): HA 4.536 4.536 4.133 0.403 RESID 64 (Y): CA 57.358 57.358 57.656 -0.297 RESID 64 (Y): H 8.578 8.578 9.018 -0.440 RESID 65 (C): N 119.180 119.180 125.344 -6.164 RESID 65 (C): HA 4.756 4.756 4.660 0.096 RESID 65 (C): CA 53.177 53.177 57.564 -4.387 RESID 65 (C): H 8.313 8.313 8.331 -0.018 RESID 66 (L): N 125.298 125.298 124.596 0.702 RESID 66 (L): HA 4.151 4.151 4.569 -0.418 RESID 66 (L): CA 55.805 55.805 54.537 1.268 RESID 66 (L): H 8.917 8.917 8.991 -0.074 RESID 67 (K): N 126.834 126.834 122.522 4.312 RESID 67 (K): HA 4.169 4.169 4.688 -0.519 RESID 67 (K): CA 57.478 57.478 54.177 3.301 RESID 67 (K): H 7.966 7.966 8.843 -0.877 RESID 68 (H): N 122.718 122.718 122.696 0.022 RESID 68 (H): HA 4.583 4.583 4.622 -0.039 RESID 68 (H): CA 55.566 55.566 57.282 -1.716 RESID 68 (H): H 8.648 8.648 8.383 0.265 RESID 69 (R): N 125.371 125.371 126.174 -0.803 RESID 69 (R): HA 4.093 4.093 4.488 -0.395 RESID 69 (R): CA 56.940 56.940 57.547 -0.607 RESID 69 (R): H 8.334 8.334 8.937 -0.603 RESID 70 (D): N 123.332 123.332 120.417 2.915 RESID 70 (D): HA 4.427 4.427 4.993 -0.566 RESID 70 (D): CA 54.908 54.908 52.812 2.096 RESID 70 (D): H 8.400 8.400 7.931 0.469 RESID 71 (E): N 123.365 123.365 124.999 -1.634 RESID 71 (E): HA 4.077 4.077 4.117 -0.040 RESID 71 (E): CA 57.484 57.484 59.629 -2.145 RESID 71 (E): H 8.300 8.300 8.971 -0.671 RESID 72 (L): N 123.444 123.444 120.588 2.856 RESID 72 (L): HA 4.114 4.114 4.140 -0.026 RESID 72 (L): CA 55.865 55.865 58.306 -2.441 RESID 72 (L): H 8.038 8.038 8.414 -0.376 RESID 73 (A): N 125.204 125.204 122.365 2.839 RESID 73 (A): HA 4.041 4.041 4.056 -0.015 RESID 73 (A): CA 53.475 53.475 54.361 -0.886 RESID 73 (A): H 7.890 7.890 8.128 -0.238 RESID 74 (D): N 120.369 120.369 120.126 0.243 RESID 74 (D): HA 4.407 4.407 4.354 0.053 RESID 74 (D): CA 54.790 54.790 56.842 -2.052 RESID 74 (D): H 7.980 7.980 8.102 -0.122 RESID 75 (L): N 123.629 123.629 119.972 3.657 RESID 75 (L): HA 3.978 3.978 3.827 0.151 RESID 75 (L): CA 56.343 56.343 57.653 -1.310 RESID 75 (L): H 7.902 7.902 8.110 -0.208 RESID 76 (E): N 120.501 120.501 118.426 2.075 RESID 76 (E): HA 3.949 3.949 4.062 -0.113 RESID 76 (E): CA 57.239 57.239 58.919 -1.680 RESID 76 (E): H 7.994 7.994 7.671 0.323 RESID 77 (H): N 119.010 119.010 117.966 1.044 RESID 77 (H): HA 4.399 4.399 4.325 0.074 RESID 77 (H): CA 56.044 56.044 58.443 -2.399 RESID 77 (H): H 7.959 7.959 7.743 0.216 N HA C CA CB H RESID 5 (S): 8.356 0.011 ----- -1.524 ----- 0.525 RESID 6 (L): 5.014 -0.658 ----- 4.764 ----- 1.382 RESID 7 (T): 0.390 -0.985 ----- 6.954 ----- -0.924 RESID 8 (Q): -0.622 -0.452 ----- 0.620 ----- -1.571 RESID 9 (L): -0.482 -0.013 ----- -1.012 ----- 0.255 RESID 10 (I): -2.421 -0.666 ----- 1.537 ----- 0.219 RESID 11 (L): -0.755 -0.453 ----- 0.846 ----- -0.460 RESID 12 (I): 3.260 -0.057 ----- -0.351 ----- 0.420 RESID 13 (R): 4.886 -0.289 ----- -1.645 ----- -0.165 RESID 14 (L): -1.595 0.532 ----- -2.189 ----- 0.234 RESID 15 (S): 1.557 0.048 ----- 0.939 ----- -0.124 RESID 16 (N): 2.701 -0.214 ----- 0.235 ----- -0.512 RESID 17 (R): -0.989 0.214 ----- -4.040 ----- 0.540 RESID 18 (G): 3.588 ----- ----- -2.083 ----- -0.375 RESID 19 (C): -0.005 0.191 ----- 0.888 ----- 0.072 RESID 20 (Q): 1.021 1.053 ----- -3.698 ----- -0.126 RESID 21 (T): 7.346 -0.420 ----- 1.218 ----- 1.993 RESID 22 (L): 1.844 -1.616 ----- 6.574 ----- 0.395 RESID 23 (E): 3.034 -0.862 ----- 7.259 ----- -0.241 RESID 24 (E): 1.351 -0.091 ----- -1.227 ----- -1.530 RESID 25 (L): 2.391 -0.049 ----- 0.357 ----- 0.046 RESID 26 (E): 9.942 -0.515 ----- 1.698 ----- 1.306 RESID 27 (E): 2.906 -0.264 ----- -0.071 ----- -0.821 RESID 28 (F): -3.786 0.030 ----- -0.516 ----- -0.858 RESID 29 (T): -4.883 -0.600 ----- -0.239 ----- 0.481 RESID 30 (Q): -1.537 -0.405 ----- -1.024 ----- 0.006 RESID 31 (A): 4.393 0.248 ----- -1.503 ----- -0.734 RESID 32 (K): 3.337 0.132 ----- -1.247 ----- 0.408 RESID 33 (R): 9.272 -0.316 ----- 6.064 ----- 1.114 RESID 34 (E): -3.003 -0.338 ----- 4.253 ----- 0.681 RESID 35 (V): -5.230 -0.084 ----- -0.270 ----- -2.181 RESID 36 (L): 5.038 -0.464 ----- 0.734 ----- -0.454 RESID 37 (L): -0.431 -0.139 ----- 0.760 ----- 1.041 RESID 38 (V): 3.449 -0.169 ----- 1.634 ----- -0.322 RESID 39 (T): 6.755 -0.011 ----- 2.477 ----- -0.518 RESID 40 (L): 4.025 -0.120 ----- -1.073 ----- 0.842 RESID 41 (T): 5.228 -0.301 ----- 1.849 ----- 0.455 RESID 42 (R): 2.764 0.045 ----- 0.674 ----- -0.586 RESID 43 (L): -2.324 -0.308 ----- -2.154 ----- -0.492 RESID 44 (H): 2.719 0.119 ----- -0.006 ----- 0.464 RESID 45 (Q): 7.362 -0.219 ----- 0.779 ----- 0.485 RESID 46 (R): -4.266 -0.240 ----- -2.930 ----- -0.730 RESID 47 (G): 1.365 ----- ----- -1.336 ----- -0.662 RESID 48 (V): 2.050 -0.337 ----- 1.853 ----- 0.264 RESID 49 (I): -7.848 1.379 ----- -3.884 ----- -0.886 RESID 50 (Y): 2.349 0.257 ----- -3.353 ----- 0.753 RESID 51 (R): 4.471 -0.374 ----- -0.198 ----- 1.002 RESID 52 (K): -0.694 -0.695 ----- 2.039 ----- -0.701 RESID 53 (W): -0.079 -0.009 ----- 0.610 ----- 0.017 RESID 54 (R): 2.762 -0.238 ----- 0.191 ----- 1.134 RESID 55 (H): 4.150 -0.223 ----- 0.674 ----- 0.054 RESID 56 (F): 0.678 -0.441 ----- 1.353 ----- -0.204 RESID 57 (S): 0.645 -1.448 ----- 0.899 ----- -0.190 RESID 58 (G): -2.229 ----- ----- 1.412 ----- 0.060 RESID 59 (R): 1.125 0.373 ----- -1.916 ----- -1.303 RESID 60 (K): 3.982 1.189 ----- -1.194 ----- -0.629 RESID 61 (Y): 2.639 0.313 ----- 0.831 ----- 1.545 RESID 62 (R): 1.726 -0.876 ----- 0.415 ----- 0.559 RESID 63 (E): -1.924 -0.023 ----- -1.100 ----- -0.753 RESID 64 (Y): -3.648 0.403 ----- -0.297 ----- -0.440 RESID 65 (C): -6.164 0.096 ----- -4.387 ----- -0.018 RESID 66 (L): 0.702 -0.418 ----- 1.268 ----- -0.074 RESID 67 (K): 4.312 -0.519 ----- 3.301 ----- -0.877 RESID 68 (H): 0.022 -0.039 ----- -1.716 ----- 0.265 RESID 69 (R): -0.803 -0.395 ----- -0.607 ----- -0.603 RESID 70 (D): 2.915 -0.566 ----- 2.096 ----- 0.469 RESID 71 (E): -1.634 -0.040 ----- -2.145 ----- -0.671 RESID 72 (L): 2.856 -0.026 ----- -2.441 ----- -0.376 RESID 73 (A): 2.839 -0.015 ----- -0.886 ----- -0.238 RESID 74 (D): 0.243 0.053 ----- -2.052 ----- -0.122 RESID 75 (L): 3.657 0.151 ----- -1.310 ----- -0.208 RESID 76 (E): 2.075 -0.113 ----- -1.680 ----- 0.323 RESID 77 (H): 1.044 0.074 ----- -2.399 ----- 0.216 DATA CS_STAT_INFO N RMS: 3.750 ppm Count: 74 Average Difference: -1.464 +/- 3.475 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 77 Average Difference: 0.153 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.414 ppm Count: 74 Average Difference: -0.083 +/- 2.429 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 74 Average Difference: 0.040 +/- 0.745 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.952 3.462 RESID 4 (L): HA 4.352 4.352 4.146 0.206 RESID 4 (L): CA 54.670 54.670 56.878 -2.208 RESID 4 (L): H 7.844 7.844 8.195 -0.351 RESID 5 (S): N 120.078 120.078 111.795 8.283 RESID 5 (S): HA 4.279 4.279 4.254 0.025 RESID 5 (S): CA 57.119 57.119 58.758 -1.639 RESID 5 (S): H 8.615 8.615 8.019 0.596 RESID 6 (L): N 124.468 124.468 119.123 5.345 RESID 6 (L): HA 3.923 3.923 4.500 -0.577 RESID 6 (L): CA 58.493 58.493 53.792 4.701 RESID 6 (L): H 8.719 8.719 7.424 1.295 RESID 7 (T): N 115.018 115.018 114.235 0.783 RESID 7 (T): HA 3.344 3.344 4.369 -1.025 RESID 7 (T): CA 68.469 68.469 61.529 6.940 RESID 7 (T): H 7.986 7.986 8.813 -0.827 RESID 8 (Q): N 120.628 120.628 120.706 -0.078 RESID 8 (Q): HA 3.729 3.729 4.159 -0.430 RESID 8 (Q): CA 59.628 59.628 59.335 0.293 RESID 8 (Q): H 7.398 7.398 8.927 -1.529 RESID 9 (L): N 121.103 121.103 121.078 0.025 RESID 9 (L): HA 3.959 3.959 3.972 -0.013 RESID 9 (L): CA 58.553 58.553 59.847 -1.294 RESID 9 (L): H 8.324 8.324 8.232 0.092 RESID 10 (I): N 119.788 119.788 122.050 -2.262 RESID 10 (I): HA 3.226 3.226 3.864 -0.638 RESID 10 (I): CA 66.319 66.319 64.771 1.548 RESID 10 (I): H 8.149 8.149 7.838 0.311 RESID 11 (L): N 119.842 119.842 120.309 -0.467 RESID 11 (L): HA 3.692 3.692 4.216 -0.524 RESID 11 (L): CA 58.911 58.911 58.009 0.902 RESID 11 (L): H 7.847 7.847 8.284 -0.437 RESID 12 (I): N 123.069 123.069 119.492 3.577 RESID 12 (I): HA 3.519 3.519 3.536 -0.017 RESID 12 (I): CA 65.243 65.243 65.591 -0.348 RESID 12 (I): H 8.323 8.323 8.134 0.189 RESID 13 (R): N 124.216 124.216 119.570 4.646 RESID 13 (R): HA 3.619 3.619 3.924 -0.305 RESID 13 (R): CA 57.717 57.717 59.253 -1.536 RESID 13 (R): H 7.796 7.796 7.975 -0.179 RESID 14 (L): N 118.657 118.657 120.517 -1.860 RESID 14 (L): HA 4.371 4.371 3.856 0.515 RESID 14 (L): CA 56.641 56.641 58.475 -1.834 RESID 14 (L): H 8.450 8.450 8.078 0.372 RESID 15 (S): N 116.873 116.873 113.510 3.363 RESID 15 (S): HA 3.949 3.949 3.981 -0.032 RESID 15 (S): CA 61.540 61.540 59.580 1.960 RESID 15 (S): H 7.864 7.864 7.525 0.339 RESID 16 (N): N 118.994 118.994 116.615 2.379 RESID 16 (N): HA 4.491 4.491 5.042 -0.551 RESID 16 (N): CA 55.626 55.626 55.028 0.598 RESID 16 (N): H 7.804 7.804 8.314 -0.510 RESID 17 (R): N 117.557 117.557 117.896 -0.339 RESID 17 (R): HA 4.297 4.297 4.142 0.155 RESID 17 (R): CA 54.610 54.610 58.338 -3.728 RESID 17 (R): H 8.343 8.343 8.106 0.237 RESID 18 (G): N 110.623 110.623 108.976 1.647 RESID 18 (G): CA 44.455 44.455 46.898 -2.443 RESID 18 (G): H 7.303 7.303 7.455 -0.152 RESID 19 (C): N 117.667 117.667 117.853 -0.186 RESID 19 (C): HA 4.902 4.902 4.771 0.131 RESID 19 (C): CA 58.254 58.254 57.167 1.087 RESID 19 (C): H 7.950 7.950 8.162 -0.212 RESID 20 (Q): N 121.882 121.882 122.645 -0.763 RESID 20 (Q): HA 5.104 5.104 3.991 1.113 RESID 20 (Q): CA 53.714 53.714 57.798 -4.084 RESID 20 (Q): H 8.615 8.615 8.780 -0.165 RESID 21 (T): N 116.183 116.183 113.842 2.341 RESID 21 (T): HA 4.847 4.847 5.099 -0.252 RESID 21 (T): CA 60.763 60.763 60.417 0.346 RESID 21 (T): H 9.557 9.557 7.651 1.906 RESID 22 (L): N 123.325 123.325 127.458 -4.133 RESID 22 (L): HA 3.777 3.777 4.985 -1.208 RESID 22 (L): CA 59.270 59.270 52.781 6.489 RESID 22 (L): H 9.257 9.257 9.097 0.160 RESID 23 (E): N 120.097 120.097 118.115 1.982 RESID 23 (E): HA 3.923 3.923 4.705 -0.782 RESID 23 (E): CA 61.241 61.241 54.890 6.351 RESID 23 (E): H 9.030 9.030 9.351 -0.321 RESID 24 (E): N 122.438 122.438 121.640 0.798 RESID 24 (E): HA 3.912 3.912 4.162 -0.250 RESID 24 (E): CA 59.270 59.270 59.243 0.027 RESID 24 (E): H 7.734 7.734 8.937 -1.203 RESID 25 (L): N 123.263 123.263 120.875 2.388 RESID 25 (L): HA 4.132 4.132 4.204 -0.072 RESID 25 (L): CA 58.314 58.314 57.948 0.366 RESID 25 (L): H 8.350 8.350 7.810 0.540 RESID 26 (E): N 129.504 129.504 120.055 9.449 RESID 26 (E): HA 3.601 3.601 4.075 -0.474 RESID 26 (E): CA 60.942 60.942 59.332 1.610 RESID 26 (E): H 9.362 9.362 7.871 1.491 RESID 27 (E): N 121.392 121.392 118.127 3.265 RESID 27 (E): HA 3.857 3.857 4.090 -0.233 RESID 27 (E): CA 59.389 59.389 59.328 0.061 RESID 27 (E): H 7.741 7.741 7.890 -0.149 RESID 28 (F): N 117.204 117.204 121.097 -3.893 RESID 28 (F): HA 4.297 4.297 4.143 0.154 RESID 28 (F): CA 60.823 60.823 61.413 -0.590 RESID 28 (F): H 7.392 7.392 8.458 -1.066 RESID 29 (T): N 107.601 107.601 112.632 -5.031 RESID 29 (T): HA 3.472 3.472 4.112 -0.640 RESID 29 (T): CA 63.989 63.989 64.307 -0.318 RESID 29 (T): H 8.220 8.220 7.647 0.573 RESID 30 (Q): N 116.862 116.862 119.431 -2.569 RESID 30 (Q): HA 3.729 3.729 4.118 -0.389 RESID 30 (Q): CA 57.478 57.478 58.905 -1.427 RESID 30 (Q): H 7.974 7.974 8.065 -0.091 RESID 31 (A): N 122.778 122.778 118.389 4.389 RESID 31 (A): HA 4.213 4.213 4.033 0.180 RESID 31 (A): CA 51.265 51.265 52.892 -1.627 RESID 31 (A): H 7.384 7.384 8.024 -0.640 RESID 32 (K): N 121.107 121.107 117.625 3.482 RESID 32 (K): HA 4.059 4.059 3.923 0.136 RESID 32 (K): CA 56.283 56.283 57.555 -1.272 RESID 32 (K): H 8.194 8.194 7.697 0.497 RESID 33 (R): N 126.754 126.754 118.012 8.742 RESID 33 (R): HA 4.269 4.269 4.598 -0.329 RESID 33 (R): CA 61.002 61.002 54.567 6.435 RESID 33 (R): H 8.690 8.690 7.606 1.084 RESID 34 (E): N 117.537 117.537 121.435 -3.898 RESID 34 (E): HA 3.857 3.857 4.287 -0.430 RESID 34 (E): CA 60.619 60.619 56.531 4.088 RESID 34 (E): H 9.236 9.236 8.518 0.718 RESID 35 (V): N 121.054 121.054 123.348 -2.294 RESID 35 (V): HA 3.674 3.674 3.719 -0.045 RESID 35 (V): CA 65.064 65.064 66.893 -1.829 RESID 35 (V): H 6.681 6.681 8.838 -2.157 RESID 36 (L): N 126.417 126.417 120.888 5.529 RESID 36 (L): HA 3.619 3.619 4.103 -0.484 RESID 36 (L): CA 58.792 58.792 57.772 1.020 RESID 36 (L): H 8.140 8.140 8.602 -0.462 RESID 37 (L): N 120.272 120.272 121.100 -0.828 RESID 37 (L): HA 3.766 3.766 3.914 -0.148 RESID 37 (L): CA 58.911 58.911 58.286 0.625 RESID 37 (L): H 8.492 8.492 7.986 0.506 RESID 38 (V): N 122.614 122.614 118.549 4.065 RESID 38 (V): HA 3.601 3.601 3.740 -0.139 RESID 38 (V): CA 66.916 66.916 65.195 1.721 RESID 38 (V): H 7.508 7.508 7.796 -0.288 RESID 39 (T): N 120.141 120.141 113.157 6.984 RESID 39 (T): HA 3.678 3.678 3.816 -0.138 RESID 39 (T): CA 67.812 67.812 65.306 2.506 RESID 39 (T): H 7.626 7.626 8.098 -0.472 RESID 40 (L): N 123.404 123.404 121.238 2.166 RESID 40 (L): HA 3.629 3.629 3.753 -0.124 RESID 40 (L): CA 58.433 58.433 59.655 -1.222 RESID 40 (L): H 8.644 8.644 8.047 0.597 RESID 41 (T): N 119.278 119.278 116.448 2.830 RESID 41 (T): HA 3.839 3.839 4.033 -0.194 RESID 41 (T): CA 67.573 67.573 67.540 0.033 RESID 41 (T): H 8.169 8.169 7.552 0.617 RESID 42 (R): N 124.625 124.625 120.661 3.964 RESID 42 (R): HA 4.004 4.004 3.882 0.122 RESID 42 (R): CA 59.867 59.867 59.304 0.563 RESID 42 (R): H 7.748 7.748 8.474 -0.726 RESID 43 (L): N 120.115 120.115 122.319 -2.204 RESID 43 (L): HA 3.894 3.894 4.157 -0.263 RESID 43 (L): CA 58.135 58.135 60.353 -2.218 RESID 43 (L): H 7.963 7.963 8.423 -0.460 RESID 44 (H): N 123.297 123.297 120.913 2.384 RESID 44 (H): HA 4.407 4.407 4.332 0.075 RESID 44 (H): CA 59.688 59.688 59.654 0.034 RESID 44 (H): H 8.454 8.454 7.964 0.490 RESID 45 (Q): N 124.648 124.648 118.191 6.457 RESID 45 (Q): HA 3.821 3.821 3.987 -0.166 RESID 45 (Q): CA 59.270 59.270 58.952 0.318 RESID 45 (Q): H 8.626 8.626 8.455 0.171 RESID 46 (R): N 117.047 117.047 120.700 -3.653 RESID 46 (R): HA 4.169 4.169 4.441 -0.272 RESID 46 (R): CA 56.641 56.641 59.426 -2.785 RESID 46 (R): H 7.628 7.628 8.296 -0.668 RESID 47 (G): N 109.401 109.401 106.977 2.424 RESID 47 (G): CA 46.128 46.128 47.370 -1.242 RESID 47 (G): H 7.763 7.763 8.329 -0.566 RESID 48 (V): N 118.932 118.932 117.188 1.744 RESID 48 (V): HA 3.801 3.801 3.985 -0.184 RESID 48 (V): CA 64.168 64.168 63.301 0.867 RESID 48 (V): H 7.787 7.787 7.906 -0.119 RESID 49 (I): N 110.494 110.494 117.211 -6.717 RESID 49 (I): HA 5.214 5.214 3.805 1.409 RESID 49 (I): CA 58.075 58.075 61.399 -3.324 RESID 49 (I): H 6.766 6.766 7.873 -1.107 RESID 50 (Y): N 120.330 120.330 120.750 -0.420 RESID 50 (Y): HA 4.884 4.884 4.899 -0.015 RESID 50 (Y): CA 55.805 55.805 60.501 -4.696 RESID 50 (Y): H 9.025 9.025 8.546 0.479 RESID 51 (R): N 120.608 120.608 112.705 7.903 RESID 51 (R): HA 4.957 4.957 5.287 -0.330 RESID 51 (R): CA 53.834 53.834 53.428 0.406 RESID 51 (R): H 8.511 8.511 7.483 1.028 RESID 52 (K): N 121.992 121.992 116.950 5.042 RESID 52 (K): HA 4.371 4.371 5.376 -1.005 RESID 52 (K): CA 55.626 55.626 54.074 1.552 RESID 52 (K): H 8.324 8.324 9.067 -0.743 RESID 53 (W): N 121.803 121.803 120.534 1.269 RESID 53 (W): HA 4.996 4.996 5.417 -0.421 RESID 53 (W): CA 56.462 56.462 55.182 1.280 RESID 53 (W): H 8.457 8.457 8.608 -0.151 RESID 54 (R): N 127.059 127.059 118.601 8.458 RESID 54 (R): HA 4.462 4.462 4.553 -0.091 RESID 54 (R): CA 55.088 55.088 54.663 0.425 RESID 54 (R): H 9.555 9.555 8.169 1.386 RESID 55 (H): N 127.930 127.930 119.897 8.033 RESID 55 (H): HA 5.089 5.089 4.936 0.153 RESID 55 (H): CA 55.984 55.984 55.674 0.310 RESID 55 (H): H 9.019 9.019 8.727 0.292 RESID 56 (F): N 125.912 125.912 125.381 0.531 RESID 56 (F): HA 4.627 4.627 4.988 -0.361 RESID 56 (F): CA 58.195 58.195 56.657 1.538 RESID 56 (F): H 8.707 8.707 8.810 -0.103 RESID 57 (S): N 124.434 124.434 123.652 0.782 RESID 57 (S): HA 3.727 3.727 4.561 -0.834 RESID 57 (S): CA 58.433 58.433 59.934 -1.501 RESID 57 (S): H 8.829 8.829 8.939 -0.110 RESID 58 (G): N 108.465 108.465 116.642 -8.177 RESID 58 (G): CA 45.769 45.769 45.309 0.460 RESID 58 (G): H 8.456 8.456 8.697 -0.241 RESID 59 (R): N 122.424 122.424 127.272 -4.848 RESID 59 (R): HA 4.381 4.381 3.752 0.629 RESID 59 (R): CA 54.849 54.849 57.046 -2.197 RESID 59 (R): H 7.803 7.803 8.868 -1.065 RESID 60 (K): N 121.613 121.613 117.241 4.372 RESID 60 (K): HA 5.041 5.041 4.023 1.018 RESID 60 (K): CA 55.122 55.122 56.049 -0.927 RESID 60 (K): H 7.912 7.912 8.072 -0.160 RESID 61 (Y): N 122.435 122.435 120.516 1.919 RESID 61 (Y): HA 4.902 4.902 4.743 0.159 RESID 61 (Y): CA 56.522 56.522 56.563 -0.041 RESID 61 (Y): H 8.883 8.883 7.616 1.267 RESID 62 (R): N 127.580 127.580 123.729 3.851 RESID 62 (R): HA 3.766 3.766 4.951 -1.185 RESID 62 (R): CA 56.402 56.402 56.077 0.325 RESID 62 (R): H 9.197 9.197 8.625 0.572 RESID 63 (E): N 124.048 124.048 125.213 -1.165 RESID 63 (E): HA 4.426 4.426 4.598 -0.172 RESID 63 (E): CA 53.834 53.834 54.774 -0.940 RESID 63 (E): H 8.525 8.525 9.322 -0.797 RESID 64 (Y): N 121.860 121.860 127.622 -5.762 RESID 64 (Y): HA 4.536 4.536 4.247 0.289 RESID 64 (Y): CA 57.358 57.358 57.015 0.343 RESID 64 (Y): H 8.578 8.578 7.840 0.738 RESID 65 (C): N 119.180 119.180 123.392 -4.212 RESID 65 (C): HA 4.756 4.756 4.644 0.112 RESID 65 (C): CA 53.177 53.177 57.559 -4.382 RESID 65 (C): H 8.313 8.313 8.093 0.220 RESID 66 (L): N 125.298 125.298 119.992 5.306 RESID 66 (L): HA 4.151 4.151 5.052 -0.901 RESID 66 (L): CA 55.805 55.805 53.257 2.548 RESID 66 (L): H 8.917 8.917 8.571 0.346 RESID 67 (K): N 126.834 126.834 122.039 4.795 RESID 67 (K): HA 4.169 4.169 5.221 -1.052 RESID 67 (K): CA 57.478 57.478 53.418 4.060 RESID 67 (K): H 7.966 7.966 8.851 -0.885 RESID 68 (H): N 122.718 122.718 125.176 -2.458 RESID 68 (H): HA 4.583 4.583 4.522 0.061 RESID 68 (H): CA 55.566 55.566 56.824 -1.258 RESID 68 (H): H 8.648 8.648 8.512 0.136 RESID 69 (R): N 125.371 125.371 122.891 2.480 RESID 69 (R): HA 4.093 4.093 4.280 -0.187 RESID 69 (R): CA 56.940 56.940 57.182 -0.242 RESID 69 (R): H 8.334 8.334 8.628 -0.294 RESID 70 (D): N 123.332 123.332 119.677 3.655 RESID 70 (D): HA 4.427 4.427 4.906 -0.479 RESID 70 (D): CA 54.908 54.908 52.498 2.409 RESID 70 (D): H 8.400 8.400 8.212 0.188 RESID 71 (E): N 123.365 123.365 123.195 0.170 RESID 71 (E): HA 4.077 4.077 3.985 0.092 RESID 71 (E): CA 57.484 57.484 60.813 -3.329 RESID 71 (E): H 8.300 8.300 8.560 -0.260 RESID 72 (L): N 123.444 123.444 119.161 4.283 RESID 72 (L): HA 4.114 4.114 4.066 0.048 RESID 72 (L): CA 55.865 55.865 58.210 -2.345 RESID 72 (L): H 8.038 8.038 8.491 -0.453 RESID 73 (A): N 125.204 125.204 122.852 2.352 RESID 73 (A): HA 4.041 4.041 4.241 -0.200 RESID 73 (A): CA 53.475 53.475 54.110 -0.635 RESID 73 (A): H 7.890 7.890 8.037 -0.147 RESID 74 (D): N 120.369 120.369 121.233 -0.864 RESID 74 (D): HA 4.407 4.407 4.192 0.215 RESID 74 (D): CA 54.790 54.790 57.355 -2.565 RESID 74 (D): H 7.980 7.980 8.541 -0.561 RESID 75 (L): N 123.629 123.629 118.849 4.780 RESID 75 (L): HA 3.978 3.978 3.817 0.161 RESID 75 (L): CA 56.343 56.343 57.474 -1.131 RESID 75 (L): H 7.902 7.902 8.103 -0.201 RESID 76 (E): N 120.501 120.501 118.867 1.634 RESID 76 (E): HA 3.949 3.949 4.106 -0.157 RESID 76 (E): CA 57.239 57.239 59.101 -1.862 RESID 76 (E): H 7.994 7.994 7.532 0.462 RESID 77 (H): N 119.010 119.010 118.023 0.987 RESID 77 (H): HA 4.399 4.399 4.364 0.035 RESID 77 (H): CA 56.044 56.044 58.322 -2.278 RESID 77 (H): H 7.959 7.959 8.040 -0.081 N HA C CA CB H RESID 5 (S): 8.283 0.025 ----- -1.639 ----- 0.596 RESID 6 (L): 5.345 -0.577 ----- 4.701 ----- 1.295 RESID 7 (T): 0.783 -1.025 ----- 6.940 ----- -0.827 RESID 8 (Q): -0.078 -0.430 ----- 0.293 ----- -1.529 RESID 9 (L): 0.025 -0.013 ----- -1.294 ----- 0.092 RESID 10 (I): -2.262 -0.638 ----- 1.548 ----- 0.311 RESID 11 (L): -0.467 -0.524 ----- 0.902 ----- -0.437 RESID 12 (I): 3.577 -0.017 ----- -0.348 ----- 0.189 RESID 13 (R): 4.646 -0.305 ----- -1.536 ----- -0.179 RESID 14 (L): -1.860 0.515 ----- -1.834 ----- 0.372 RESID 15 (S): 3.363 -0.032 ----- 1.960 ----- 0.339 RESID 16 (N): 2.379 -0.551 ----- 0.598 ----- -0.510 RESID 17 (R): -0.339 0.155 ----- -3.728 ----- 0.237 RESID 18 (G): 1.647 ----- ----- -2.443 ----- -0.152 RESID 19 (C): -0.186 0.131 ----- 1.087 ----- -0.212 RESID 20 (Q): -0.763 1.113 ----- -4.084 ----- -0.165 RESID 21 (T): 2.341 -0.252 ----- 0.346 ----- 1.906 RESID 22 (L): -4.133 -1.208 ----- 6.489 ----- 0.160 RESID 23 (E): 1.982 -0.782 ----- 6.351 ----- -0.321 RESID 24 (E): 0.798 -0.250 ----- 0.027 ----- -1.203 RESID 25 (L): 2.388 -0.072 ----- 0.366 ----- 0.540 RESID 26 (E): 9.449 -0.474 ----- 1.610 ----- 1.491 RESID 27 (E): 3.265 -0.233 ----- 0.061 ----- -0.149 RESID 28 (F): -3.893 0.154 ----- -0.590 ----- -1.066 RESID 29 (T): -5.031 -0.640 ----- -0.318 ----- 0.573 RESID 30 (Q): -2.569 -0.389 ----- -1.427 ----- -0.091 RESID 31 (A): 4.389 0.180 ----- -1.627 ----- -0.640 RESID 32 (K): 3.482 0.136 ----- -1.272 ----- 0.497 RESID 33 (R): 8.742 -0.329 ----- 6.435 ----- 1.084 RESID 34 (E): -3.898 -0.430 ----- 4.088 ----- 0.718 RESID 35 (V): -2.294 -0.045 ----- -1.829 ----- -2.157 RESID 36 (L): 5.529 -0.484 ----- 1.020 ----- -0.462 RESID 37 (L): -0.828 -0.148 ----- 0.625 ----- 0.506 RESID 38 (V): 4.065 -0.139 ----- 1.721 ----- -0.288 RESID 39 (T): 6.984 -0.138 ----- 2.506 ----- -0.472 RESID 40 (L): 2.166 -0.124 ----- -1.222 ----- 0.597 RESID 41 (T): 2.830 -0.194 ----- 0.033 ----- 0.617 RESID 42 (R): 3.964 0.122 ----- 0.563 ----- -0.726 RESID 43 (L): -2.204 -0.263 ----- -2.218 ----- -0.460 RESID 44 (H): 2.384 0.075 ----- 0.034 ----- 0.490 RESID 45 (Q): 6.457 -0.166 ----- 0.318 ----- 0.171 RESID 46 (R): -3.653 -0.272 ----- -2.785 ----- -0.668 RESID 47 (G): 2.424 ----- ----- -1.242 ----- -0.566 RESID 48 (V): 1.744 -0.184 ----- 0.867 ----- -0.119 RESID 49 (I): -6.717 1.409 ----- -3.324 ----- -1.107 RESID 50 (Y): -0.420 -0.015 ----- -4.696 ----- 0.479 RESID 51 (R): 7.903 -0.330 ----- 0.406 ----- 1.028 RESID 52 (K): 5.042 -1.005 ----- 1.552 ----- -0.743 RESID 53 (W): 1.269 -0.421 ----- 1.280 ----- -0.151 RESID 54 (R): 8.458 -0.091 ----- 0.425 ----- 1.386 RESID 55 (H): 8.033 0.153 ----- 0.310 ----- 0.292 RESID 56 (F): 0.531 -0.361 ----- 1.538 ----- -0.103 RESID 57 (S): 0.782 -0.834 ----- -1.501 ----- -0.110 RESID 58 (G): -8.177 ----- ----- 0.460 ----- -0.241 RESID 59 (R): -4.848 0.629 ----- -2.197 ----- -1.065 RESID 60 (K): 4.372 1.018 ----- -0.927 ----- -0.160 RESID 61 (Y): 1.919 0.159 ----- -0.041 ----- 1.267 RESID 62 (R): 3.851 -1.185 ----- 0.325 ----- 0.572 RESID 63 (E): -1.165 -0.172 ----- -0.940 ----- -0.797 RESID 64 (Y): -5.762 0.289 ----- 0.343 ----- 0.738 RESID 65 (C): -4.212 0.112 ----- -4.382 ----- 0.220 RESID 66 (L): 5.306 -0.901 ----- 2.548 ----- 0.346 RESID 67 (K): 4.795 -1.052 ----- 4.060 ----- -0.885 RESID 68 (H): -2.458 0.061 ----- -1.258 ----- 0.136 RESID 69 (R): 2.480 -0.187 ----- -0.242 ----- -0.294 RESID 70 (D): 3.655 -0.479 ----- 2.409 ----- 0.188 RESID 71 (E): 0.170 0.092 ----- -3.329 ----- -0.260 RESID 72 (L): 4.283 0.048 ----- -2.345 ----- -0.453 RESID 73 (A): 2.352 -0.200 ----- -0.635 ----- -0.147 RESID 74 (D): -0.864 0.215 ----- -2.565 ----- -0.561 RESID 75 (L): 4.780 0.161 ----- -1.131 ----- -0.201 RESID 76 (E): 1.634 -0.157 ----- -1.862 ----- 0.462 RESID 77 (H): 0.987 0.035 ----- -2.278 ----- -0.081 DATA CS_STAT_INFO N RMS: 4.128 ppm Count: 74 Average Difference: -1.519 +/- 3.864 ppm DATA CS_STAT_INFO HA RMS: 0.489 ppm Count: 77 Average Difference: 0.157 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.449 ppm Count: 74 Average Difference: 0.002 +/- 2.466 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 74 Average Difference: 0.016 +/- 0.713 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.353 4.061 RESID 4 (L): HA 4.352 4.352 4.266 0.086 RESID 4 (L): CA 54.670 54.670 56.374 -1.704 RESID 4 (L): H 7.844 7.844 8.026 -0.182 RESID 5 (S): N 120.078 120.078 113.371 6.707 RESID 5 (S): HA 4.279 4.279 4.304 -0.025 RESID 5 (S): CA 57.119 57.119 58.676 -1.557 RESID 5 (S): H 8.615 8.615 8.042 0.573 RESID 6 (L): N 124.468 124.468 119.274 5.194 RESID 6 (L): HA 3.923 3.923 4.289 -0.366 RESID 6 (L): CA 58.493 58.493 53.968 4.525 RESID 6 (L): H 8.719 8.719 7.427 1.292 RESID 7 (T): N 115.018 115.018 115.189 -0.171 RESID 7 (T): HA 3.344 3.344 4.287 -0.943 RESID 7 (T): CA 68.469 68.469 61.772 6.697 RESID 7 (T): H 7.986 7.986 8.882 -0.896 RESID 8 (Q): N 120.628 120.628 120.669 -0.041 RESID 8 (Q): HA 3.729 3.729 4.105 -0.376 RESID 8 (Q): CA 59.628 59.628 59.205 0.423 RESID 8 (Q): H 7.398 7.398 8.846 -1.448 RESID 9 (L): N 121.103 121.103 122.279 -1.176 RESID 9 (L): HA 3.959 3.959 3.952 0.007 RESID 9 (L): CA 58.553 58.553 59.832 -1.279 RESID 9 (L): H 8.324 8.324 8.111 0.213 RESID 10 (I): N 119.788 119.788 121.990 -2.202 RESID 10 (I): HA 3.226 3.226 3.864 -0.638 RESID 10 (I): CA 66.319 66.319 64.429 1.890 RESID 10 (I): H 8.149 8.149 7.788 0.361 RESID 11 (L): N 119.842 119.842 121.577 -1.735 RESID 11 (L): HA 3.692 3.692 4.157 -0.465 RESID 11 (L): CA 58.911 58.911 57.843 1.068 RESID 11 (L): H 7.847 7.847 8.278 -0.431 RESID 12 (I): N 123.069 123.069 119.637 3.432 RESID 12 (I): HA 3.519 3.519 3.584 -0.065 RESID 12 (I): CA 65.243 65.243 65.698 -0.455 RESID 12 (I): H 8.323 8.323 7.877 0.446 RESID 13 (R): N 124.216 124.216 119.296 4.920 RESID 13 (R): HA 3.619 3.619 3.944 -0.325 RESID 13 (R): CA 57.717 57.717 59.243 -1.526 RESID 13 (R): H 7.796 7.796 7.697 0.099 RESID 14 (L): N 118.657 118.657 120.058 -1.401 RESID 14 (L): HA 4.371 4.371 4.043 0.328 RESID 14 (L): CA 56.641 56.641 56.615 0.026 RESID 14 (L): H 8.450 8.450 8.330 0.120 RESID 15 (S): N 116.873 116.873 115.689 1.184 RESID 15 (S): HA 3.949 3.949 4.047 -0.098 RESID 15 (S): CA 61.540 61.540 60.455 1.085 RESID 15 (S): H 7.864 7.864 7.852 0.012 RESID 16 (N): N 118.994 118.994 117.045 1.949 RESID 16 (N): HA 4.491 4.491 4.585 -0.094 RESID 16 (N): CA 55.626 55.626 55.824 -0.198 RESID 16 (N): H 7.804 7.804 8.214 -0.410 RESID 17 (R): N 117.557 117.557 119.058 -1.501 RESID 17 (R): HA 4.297 4.297 4.070 0.227 RESID 17 (R): CA 54.610 54.610 58.679 -4.069 RESID 17 (R): H 8.343 8.343 7.702 0.641 RESID 18 (G): N 110.623 110.623 108.557 2.066 RESID 18 (G): CA 44.455 44.455 47.109 -2.654 RESID 18 (G): H 7.303 7.303 7.781 -0.478 RESID 19 (C): N 117.667 117.667 117.645 0.022 RESID 19 (C): HA 4.902 4.902 4.731 0.171 RESID 19 (C): CA 58.254 58.254 57.308 0.946 RESID 19 (C): H 7.950 7.950 8.051 -0.101 RESID 20 (Q): N 121.882 121.882 122.810 -0.928 RESID 20 (Q): HA 5.104 5.104 4.009 1.095 RESID 20 (Q): CA 53.714 53.714 57.720 -4.006 RESID 20 (Q): H 8.615 8.615 8.738 -0.123 RESID 21 (T): N 116.183 116.183 113.616 2.567 RESID 21 (T): HA 4.847 4.847 5.372 -0.525 RESID 21 (T): CA 60.763 60.763 59.995 0.768 RESID 21 (T): H 9.557 9.557 7.674 1.883 RESID 22 (L): N 123.325 123.325 126.310 -2.985 RESID 22 (L): HA 3.777 3.777 4.913 -1.136 RESID 22 (L): CA 59.270 59.270 52.987 6.282 RESID 22 (L): H 9.257 9.257 9.089 0.168 RESID 23 (E): N 120.097 120.097 124.069 -3.972 RESID 23 (E): HA 3.923 3.923 4.575 -0.652 RESID 23 (E): CA 61.241 61.241 57.999 3.242 RESID 23 (E): H 9.030 9.030 9.357 -0.327 RESID 24 (E): N 122.438 122.438 127.436 -4.998 RESID 24 (E): HA 3.912 3.912 3.989 -0.077 RESID 24 (E): CA 59.270 59.270 60.644 -1.374 RESID 24 (E): H 7.734 7.734 9.118 -1.384 RESID 25 (L): N 123.263 123.263 118.378 4.885 RESID 25 (L): HA 4.132 4.132 4.016 0.116 RESID 25 (L): CA 58.314 58.314 57.928 0.385 RESID 25 (L): H 8.350 8.350 8.711 -0.361 RESID 26 (E): N 129.504 129.504 120.489 9.015 RESID 26 (E): HA 3.601 3.601 4.064 -0.463 RESID 26 (E): CA 60.942 60.942 59.087 1.855 RESID 26 (E): H 9.362 9.362 7.700 1.662 RESID 27 (E): N 121.392 121.392 120.573 0.819 RESID 27 (E): HA 3.857 3.857 4.102 -0.245 RESID 27 (E): CA 59.389 59.389 59.816 -0.427 RESID 27 (E): H 7.741 7.741 8.586 -0.845 RESID 28 (F): N 117.204 117.204 120.028 -2.824 RESID 28 (F): HA 4.297 4.297 4.116 0.181 RESID 28 (F): CA 60.823 60.823 61.264 -0.441 RESID 28 (F): H 7.392 7.392 8.307 -0.915 RESID 29 (T): N 107.601 107.601 113.254 -5.653 RESID 29 (T): HA 3.472 3.472 4.097 -0.625 RESID 29 (T): CA 63.989 63.989 64.396 -0.407 RESID 29 (T): H 8.220 8.220 7.791 0.429 RESID 30 (Q): N 116.862 116.862 119.989 -3.127 RESID 30 (Q): HA 3.729 3.729 4.088 -0.359 RESID 30 (Q): CA 57.478 57.478 58.616 -1.138 RESID 30 (Q): H 7.974 7.974 8.085 -0.111 RESID 31 (A): N 122.778 122.778 116.911 5.867 RESID 31 (A): HA 4.213 4.213 3.981 0.232 RESID 31 (A): CA 51.265 51.265 52.854 -1.589 RESID 31 (A): H 7.384 7.384 8.039 -0.655 RESID 32 (K): N 121.107 121.107 117.783 3.324 RESID 32 (K): HA 4.059 4.059 3.939 0.120 RESID 32 (K): CA 56.283 56.283 57.309 -1.026 RESID 32 (K): H 8.194 8.194 7.887 0.307 RESID 33 (R): N 126.754 126.754 118.018 8.736 RESID 33 (R): HA 4.269 4.269 4.582 -0.313 RESID 33 (R): CA 61.002 61.002 54.538 6.464 RESID 33 (R): H 8.690 8.690 7.594 1.096 RESID 34 (E): N 117.537 117.537 120.718 -3.181 RESID 34 (E): HA 3.857 3.857 4.159 -0.302 RESID 34 (E): CA 60.619 60.619 56.743 3.876 RESID 34 (E): H 9.236 9.236 8.571 0.665 RESID 35 (V): N 121.054 121.054 127.348 -6.294 RESID 35 (V): HA 3.674 3.674 3.669 0.005 RESID 35 (V): CA 65.064 65.064 66.709 -1.645 RESID 35 (V): H 6.681 6.681 8.941 -2.260 RESID 36 (L): N 126.417 126.417 118.912 7.505 RESID 36 (L): HA 3.619 3.619 4.055 -0.436 RESID 36 (L): CA 58.792 58.792 57.996 0.796 RESID 36 (L): H 8.140 8.140 8.655 -0.515 RESID 37 (L): N 120.272 120.272 120.979 -0.707 RESID 37 (L): HA 3.766 3.766 3.927 -0.161 RESID 37 (L): CA 58.911 58.911 58.282 0.629 RESID 37 (L): H 8.492 8.492 7.347 1.145 RESID 38 (V): N 122.614 122.614 118.525 4.089 RESID 38 (V): HA 3.601 3.601 3.725 -0.124 RESID 38 (V): CA 66.916 66.916 65.347 1.569 RESID 38 (V): H 7.508 7.508 7.763 -0.255 RESID 39 (T): N 120.141 120.141 112.570 7.571 RESID 39 (T): HA 3.678 3.678 3.891 -0.213 RESID 39 (T): CA 67.812 67.812 65.042 2.770 RESID 39 (T): H 7.626 7.626 7.992 -0.366 RESID 40 (L): N 123.404 123.404 121.661 1.743 RESID 40 (L): HA 3.629 3.629 3.730 -0.101 RESID 40 (L): CA 58.433 58.433 59.723 -1.290 RESID 40 (L): H 8.644 8.644 7.763 0.881 RESID 41 (T): N 119.278 119.278 116.148 3.130 RESID 41 (T): HA 3.839 3.839 4.029 -0.190 RESID 41 (T): CA 67.573 67.573 67.505 0.068 RESID 41 (T): H 8.169 8.169 7.458 0.711 RESID 42 (R): N 124.625 124.625 120.512 4.113 RESID 42 (R): HA 4.004 4.004 3.829 0.175 RESID 42 (R): CA 59.867 59.867 59.224 0.643 RESID 42 (R): H 7.748 7.748 8.059 -0.311 RESID 43 (L): N 120.115 120.115 122.516 -2.401 RESID 43 (L): HA 3.894 3.894 4.116 -0.222 RESID 43 (L): CA 58.135 58.135 59.943 -1.808 RESID 43 (L): H 7.963 7.963 8.458 -0.495 RESID 44 (H): N 123.297 123.297 120.662 2.635 RESID 44 (H): HA 4.407 4.407 4.315 0.092 RESID 44 (H): CA 59.688 59.688 59.610 0.078 RESID 44 (H): H 8.454 8.454 7.849 0.605 RESID 45 (Q): N 124.648 124.648 118.655 5.993 RESID 45 (Q): HA 3.821 3.821 3.972 -0.151 RESID 45 (Q): CA 59.270 59.270 59.091 0.179 RESID 45 (Q): H 8.626 8.626 8.550 0.076 RESID 46 (R): N 117.047 117.047 120.173 -3.126 RESID 46 (R): HA 4.169 4.169 4.409 -0.240 RESID 46 (R): CA 56.641 56.641 59.071 -2.430 RESID 46 (R): H 7.628 7.628 8.368 -0.740 RESID 47 (G): N 109.401 109.401 107.654 1.747 RESID 47 (G): CA 46.128 46.128 47.347 -1.219 RESID 47 (G): H 7.763 7.763 8.235 -0.472 RESID 48 (V): N 118.932 118.932 115.876 3.056 RESID 48 (V): HA 3.801 3.801 4.102 -0.301 RESID 48 (V): CA 64.168 64.168 61.969 2.199 RESID 48 (V): H 7.787 7.787 7.645 0.142 RESID 49 (I): N 110.494 110.494 118.378 -7.884 RESID 49 (I): HA 5.214 5.214 3.858 1.356 RESID 49 (I): CA 58.075 58.075 61.520 -3.445 RESID 49 (I): H 6.766 6.766 7.991 -1.225 RESID 50 (Y): N 120.330 120.330 120.343 -0.013 RESID 50 (Y): HA 4.884 4.884 4.446 0.438 RESID 50 (Y): CA 55.805 55.805 61.306 -5.501 RESID 50 (Y): H 9.025 9.025 8.508 0.517 RESID 51 (R): N 120.608 120.608 111.816 8.792 RESID 51 (R): HA 4.957 4.957 5.186 -0.229 RESID 51 (R): CA 53.834 53.834 53.435 0.398 RESID 51 (R): H 8.511 8.511 7.413 1.098 RESID 52 (K): N 121.992 121.992 122.993 -1.001 RESID 52 (K): HA 4.371 4.371 5.023 -0.652 RESID 52 (K): CA 55.626 55.626 54.624 1.002 RESID 52 (K): H 8.324 8.324 9.165 -0.841 RESID 53 (W): N 121.803 121.803 126.105 -4.302 RESID 53 (W): HA 4.996 4.996 5.097 -0.101 RESID 53 (W): CA 56.462 56.462 54.532 1.930 RESID 53 (W): H 8.457 8.457 7.713 0.744 RESID 54 (R): N 127.059 127.059 119.293 7.766 RESID 54 (R): HA 4.462 4.462 4.588 -0.126 RESID 54 (R): CA 55.088 55.088 54.246 0.842 RESID 54 (R): H 9.555 9.555 8.144 1.411 RESID 55 (H): N 127.930 127.930 119.863 8.067 RESID 55 (H): HA 5.089 5.089 5.113 -0.024 RESID 55 (H): CA 55.984 55.984 55.211 0.773 RESID 55 (H): H 9.019 9.019 8.809 0.210 RESID 56 (F): N 125.912 125.912 125.144 0.768 RESID 56 (F): HA 4.627 4.627 4.924 -0.297 RESID 56 (F): CA 58.195 58.195 56.871 1.324 RESID 56 (F): H 8.707 8.707 8.764 -0.057 RESID 57 (S): N 124.434 124.434 122.789 1.645 RESID 57 (S): HA 3.727 3.727 5.119 -1.392 RESID 57 (S): CA 58.433 58.433 58.753 -0.320 RESID 57 (S): H 8.829 8.829 8.853 -0.024 RESID 58 (G): N 108.465 108.465 115.722 -7.257 RESID 58 (G): CA 45.769 45.769 45.462 0.308 RESID 58 (G): H 8.456 8.456 8.830 -0.374 RESID 59 (R): N 122.424 122.424 127.034 -4.610 RESID 59 (R): HA 4.381 4.381 3.730 0.651 RESID 59 (R): CA 54.849 54.849 56.308 -1.459 RESID 59 (R): H 7.803 7.803 8.823 -1.020 RESID 60 (K): N 121.613 121.613 116.842 4.771 RESID 60 (K): HA 5.041 5.041 4.025 1.016 RESID 60 (K): CA 55.122 55.122 56.124 -1.002 RESID 60 (K): H 7.912 7.912 7.977 -0.065 RESID 61 (Y): N 122.435 122.435 120.580 1.855 RESID 61 (Y): HA 4.902 4.902 4.650 0.252 RESID 61 (Y): CA 56.522 56.522 56.402 0.120 RESID 61 (Y): H 8.883 8.883 7.768 1.115 RESID 62 (R): N 127.580 127.580 121.996 5.584 RESID 62 (R): HA 3.766 3.766 5.035 -1.269 RESID 62 (R): CA 56.402 56.402 55.584 0.819 RESID 62 (R): H 9.197 9.197 8.387 0.810 RESID 63 (E): N 124.048 124.048 122.892 1.156 RESID 63 (E): HA 4.426 4.426 4.564 -0.138 RESID 63 (E): CA 53.834 53.834 55.322 -1.488 RESID 63 (E): H 8.525 8.525 9.279 -0.754 RESID 64 (Y): N 121.860 121.860 124.305 -2.445 RESID 64 (Y): HA 4.536 4.536 4.325 0.211 RESID 64 (Y): CA 57.358 57.358 58.439 -1.081 RESID 64 (Y): H 8.578 8.578 9.037 -0.459 RESID 65 (C): N 119.180 119.180 121.912 -2.732 RESID 65 (C): HA 4.756 4.756 5.071 -0.315 RESID 65 (C): CA 53.177 53.177 57.533 -4.356 RESID 65 (C): H 8.313 8.313 8.371 -0.058 RESID 66 (L): N 125.298 125.298 122.089 3.209 RESID 66 (L): HA 4.151 4.151 5.029 -0.878 RESID 66 (L): CA 55.805 55.805 53.118 2.687 RESID 66 (L): H 8.917 8.917 9.103 -0.186 RESID 67 (K): N 126.834 126.834 123.467 3.367 RESID 67 (K): HA 4.169 4.169 5.173 -1.004 RESID 67 (K): CA 57.478 57.478 53.215 4.263 RESID 67 (K): H 7.966 7.966 9.280 -1.314 RESID 68 (H): N 122.718 122.718 127.198 -4.480 RESID 68 (H): HA 4.583 4.583 4.412 0.171 RESID 68 (H): CA 55.566 55.566 57.711 -2.145 RESID 68 (H): H 8.648 8.648 8.891 -0.243 RESID 69 (R): N 125.371 125.371 126.240 -0.869 RESID 69 (R): HA 4.093 4.093 4.360 -0.267 RESID 69 (R): CA 56.940 56.940 56.757 0.183 RESID 69 (R): H 8.334 8.334 8.665 -0.331 RESID 70 (D): N 123.332 123.332 120.939 2.393 RESID 70 (D): HA 4.427 4.427 4.927 -0.500 RESID 70 (D): CA 54.908 54.908 53.106 1.802 RESID 70 (D): H 8.400 8.400 8.351 0.049 RESID 71 (E): N 123.365 123.365 125.324 -1.959 RESID 71 (E): HA 4.077 4.077 3.989 0.088 RESID 71 (E): CA 57.484 57.484 60.584 -3.100 RESID 71 (E): H 8.300 8.300 8.761 -0.461 RESID 72 (L): N 123.444 123.444 118.833 4.611 RESID 72 (L): HA 4.114 4.114 4.097 0.017 RESID 72 (L): CA 55.865 55.865 58.103 -2.238 RESID 72 (L): H 8.038 8.038 8.456 -0.418 RESID 73 (A): N 125.204 125.204 122.125 3.079 RESID 73 (A): HA 4.041 4.041 4.039 0.002 RESID 73 (A): CA 53.475 53.475 54.322 -0.847 RESID 73 (A): H 7.890 7.890 8.210 -0.320 RESID 74 (D): N 120.369 120.369 120.465 -0.096 RESID 74 (D): HA 4.407 4.407 4.331 0.076 RESID 74 (D): CA 54.790 54.790 57.075 -2.285 RESID 74 (D): H 7.980 7.980 7.969 0.011 RESID 75 (L): N 123.629 123.629 119.374 4.255 RESID 75 (L): HA 3.978 3.978 3.855 0.123 RESID 75 (L): CA 56.343 56.343 57.504 -1.161 RESID 75 (L): H 7.902 7.902 8.171 -0.269 RESID 76 (E): N 120.501 120.501 118.770 1.731 RESID 76 (E): HA 3.949 3.949 4.078 -0.129 RESID 76 (E): CA 57.239 57.239 59.078 -1.839 RESID 76 (E): H 7.994 7.994 7.826 0.168 RESID 77 (H): N 119.010 119.010 117.983 1.027 RESID 77 (H): HA 4.399 4.399 4.307 0.092 RESID 77 (H): CA 56.044 56.044 58.537 -2.493 RESID 77 (H): H 7.959 7.959 7.800 0.159 N HA C CA CB H RESID 5 (S): 6.707 -0.025 ----- -1.557 ----- 0.573 RESID 6 (L): 5.194 -0.366 ----- 4.525 ----- 1.292 RESID 7 (T): -0.171 -0.943 ----- 6.697 ----- -0.896 RESID 8 (Q): -0.041 -0.376 ----- 0.423 ----- -1.448 RESID 9 (L): -1.176 0.007 ----- -1.279 ----- 0.213 RESID 10 (I): -2.202 -0.638 ----- 1.890 ----- 0.361 RESID 11 (L): -1.735 -0.465 ----- 1.068 ----- -0.431 RESID 12 (I): 3.432 -0.065 ----- -0.455 ----- 0.446 RESID 13 (R): 4.920 -0.325 ----- -1.526 ----- 0.099 RESID 14 (L): -1.401 0.328 ----- 0.026 ----- 0.120 RESID 15 (S): 1.184 -0.098 ----- 1.085 ----- 0.012 RESID 16 (N): 1.949 -0.094 ----- -0.198 ----- -0.410 RESID 17 (R): -1.501 0.227 ----- -4.069 ----- 0.641 RESID 18 (G): 2.066 ----- ----- -2.654 ----- -0.478 RESID 19 (C): 0.022 0.171 ----- 0.946 ----- -0.101 RESID 20 (Q): -0.928 1.095 ----- -4.006 ----- -0.123 RESID 21 (T): 2.567 -0.525 ----- 0.768 ----- 1.883 RESID 22 (L): -2.985 -1.136 ----- 6.282 ----- 0.168 RESID 23 (E): -3.972 -0.652 ----- 3.242 ----- -0.327 RESID 24 (E): -4.998 -0.077 ----- -1.374 ----- -1.384 RESID 25 (L): 4.885 0.116 ----- 0.385 ----- -0.361 RESID 26 (E): 9.015 -0.463 ----- 1.855 ----- 1.662 RESID 27 (E): 0.819 -0.245 ----- -0.427 ----- -0.845 RESID 28 (F): -2.824 0.181 ----- -0.441 ----- -0.915 RESID 29 (T): -5.653 -0.625 ----- -0.407 ----- 0.429 RESID 30 (Q): -3.127 -0.359 ----- -1.138 ----- -0.111 RESID 31 (A): 5.867 0.232 ----- -1.589 ----- -0.655 RESID 32 (K): 3.324 0.120 ----- -1.026 ----- 0.307 RESID 33 (R): 8.736 -0.313 ----- 6.464 ----- 1.096 RESID 34 (E): -3.181 -0.302 ----- 3.876 ----- 0.665 RESID 35 (V): -6.294 0.005 ----- -1.645 ----- -2.260 RESID 36 (L): 7.505 -0.436 ----- 0.796 ----- -0.515 RESID 37 (L): -0.707 -0.161 ----- 0.629 ----- 1.145 RESID 38 (V): 4.089 -0.124 ----- 1.569 ----- -0.255 RESID 39 (T): 7.571 -0.213 ----- 2.770 ----- -0.366 RESID 40 (L): 1.743 -0.101 ----- -1.290 ----- 0.881 RESID 41 (T): 3.130 -0.190 ----- 0.068 ----- 0.711 RESID 42 (R): 4.113 0.175 ----- 0.643 ----- -0.311 RESID 43 (L): -2.401 -0.222 ----- -1.808 ----- -0.495 RESID 44 (H): 2.635 0.092 ----- 0.078 ----- 0.605 RESID 45 (Q): 5.993 -0.151 ----- 0.179 ----- 0.076 RESID 46 (R): -3.126 -0.240 ----- -2.430 ----- -0.740 RESID 47 (G): 1.747 ----- ----- -1.219 ----- -0.472 RESID 48 (V): 3.056 -0.301 ----- 2.199 ----- 0.142 RESID 49 (I): -7.884 1.356 ----- -3.445 ----- -1.225 RESID 50 (Y): -0.013 0.438 ----- -5.501 ----- 0.517 RESID 51 (R): 8.792 -0.229 ----- 0.398 ----- 1.098 RESID 52 (K): -1.001 -0.652 ----- 1.002 ----- -0.841 RESID 53 (W): -4.302 -0.101 ----- 1.930 ----- 0.744 RESID 54 (R): 7.766 -0.126 ----- 0.842 ----- 1.411 RESID 55 (H): 8.067 -0.024 ----- 0.773 ----- 0.210 RESID 56 (F): 0.768 -0.297 ----- 1.324 ----- -0.057 RESID 57 (S): 1.645 -1.392 ----- -0.320 ----- -0.024 RESID 58 (G): -7.257 ----- ----- 0.308 ----- -0.374 RESID 59 (R): -4.610 0.651 ----- -1.459 ----- -1.020 RESID 60 (K): 4.771 1.016 ----- -1.002 ----- -0.065 RESID 61 (Y): 1.855 0.252 ----- 0.120 ----- 1.115 RESID 62 (R): 5.584 -1.269 ----- 0.819 ----- 0.810 RESID 63 (E): 1.156 -0.138 ----- -1.488 ----- -0.754 RESID 64 (Y): -2.445 0.211 ----- -1.081 ----- -0.459 RESID 65 (C): -2.732 -0.315 ----- -4.356 ----- -0.058 RESID 66 (L): 3.209 -0.878 ----- 2.687 ----- -0.186 RESID 67 (K): 3.367 -1.004 ----- 4.263 ----- -1.314 RESID 68 (H): -4.480 0.171 ----- -2.145 ----- -0.243 RESID 69 (R): -0.869 -0.267 ----- 0.183 ----- -0.331 RESID 70 (D): 2.393 -0.500 ----- 1.802 ----- 0.049 RESID 71 (E): -1.959 0.088 ----- -3.100 ----- -0.461 RESID 72 (L): 4.611 0.017 ----- -2.238 ----- -0.418 RESID 73 (A): 3.079 0.002 ----- -0.847 ----- -0.320 RESID 74 (D): -0.096 0.076 ----- -2.285 ----- 0.011 RESID 75 (L): 4.255 0.123 ----- -1.161 ----- -0.269 RESID 76 (E): 1.731 -0.129 ----- -1.839 ----- 0.168 RESID 77 (H): 1.027 0.092 ----- -2.493 ----- 0.159 DATA CS_STAT_INFO N RMS: 4.194 ppm Count: 74 Average Difference: -1.140 +/- 4.064 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 77 Average Difference: 0.140 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.361 ppm Count: 74 Average Difference: 0.028 +/- 2.377 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 74 Average Difference: 0.036 +/- 0.750 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.087 3.327 RESID 4 (L): HA 4.352 4.352 4.155 0.197 RESID 4 (L): CA 54.670 54.670 56.876 -2.206 RESID 4 (L): H 7.844 7.844 8.181 -0.337 RESID 5 (S): N 120.078 120.078 111.850 8.228 RESID 5 (S): HA 4.279 4.279 4.258 0.021 RESID 5 (S): CA 57.119 57.119 58.784 -1.665 RESID 5 (S): H 8.615 8.615 8.051 0.564 RESID 6 (L): N 124.468 124.468 119.412 5.056 RESID 6 (L): HA 3.923 3.923 4.514 -0.591 RESID 6 (L): CA 58.493 58.493 53.811 4.682 RESID 6 (L): H 8.719 8.719 7.383 1.336 RESID 7 (T): N 115.018 115.018 115.707 -0.689 RESID 7 (T): HA 3.344 3.344 4.326 -0.982 RESID 7 (T): CA 68.469 68.469 61.566 6.903 RESID 7 (T): H 7.986 7.986 8.890 -0.904 RESID 8 (Q): N 120.628 120.628 119.041 1.587 RESID 8 (Q): HA 3.729 3.729 4.126 -0.397 RESID 8 (Q): CA 59.628 59.628 58.923 0.705 RESID 8 (Q): H 7.398 7.398 8.740 -1.342 RESID 9 (L): N 121.103 121.103 117.634 3.469 RESID 9 (L): HA 3.959 3.959 4.080 -0.121 RESID 9 (L): CA 58.553 58.553 58.237 0.316 RESID 9 (L): H 8.324 8.324 7.554 0.770 RESID 10 (I): N 119.788 119.788 122.607 -2.819 RESID 10 (I): HA 3.226 3.226 3.895 -0.669 RESID 10 (I): CA 66.319 66.319 64.646 1.673 RESID 10 (I): H 8.149 8.149 7.969 0.180 RESID 11 (L): N 119.842 119.842 120.449 -0.607 RESID 11 (L): HA 3.692 3.692 4.170 -0.478 RESID 11 (L): CA 58.911 58.911 58.010 0.901 RESID 11 (L): H 7.847 7.847 8.313 -0.466 RESID 12 (I): N 123.069 123.069 119.553 3.516 RESID 12 (I): HA 3.519 3.519 3.530 -0.011 RESID 12 (I): CA 65.243 65.243 65.582 -0.339 RESID 12 (I): H 8.323 8.323 7.785 0.538 RESID 13 (R): N 124.216 124.216 118.870 5.346 RESID 13 (R): HA 3.619 3.619 3.894 -0.275 RESID 13 (R): CA 57.717 57.717 59.397 -1.680 RESID 13 (R): H 7.796 7.796 8.086 -0.290 RESID 14 (L): N 118.657 118.657 118.892 -0.235 RESID 14 (L): HA 4.371 4.371 3.857 0.514 RESID 14 (L): CA 56.641 56.641 58.755 -2.114 RESID 14 (L): H 8.450 8.450 8.156 0.294 RESID 15 (S): N 116.873 116.873 115.751 1.122 RESID 15 (S): HA 3.949 3.949 3.947 0.002 RESID 15 (S): CA 61.540 61.540 60.582 0.958 RESID 15 (S): H 7.864 7.864 7.830 0.034 RESID 16 (N): N 118.994 118.994 116.347 2.647 RESID 16 (N): HA 4.491 4.491 4.422 0.069 RESID 16 (N): CA 55.626 55.626 55.607 0.019 RESID 16 (N): H 7.804 7.804 8.396 -0.592 RESID 17 (R): N 117.557 117.557 119.782 -2.225 RESID 17 (R): HA 4.297 4.297 4.055 0.242 RESID 17 (R): CA 54.610 54.610 59.172 -4.562 RESID 17 (R): H 8.343 8.343 8.115 0.228 RESID 18 (G): N 110.623 110.623 108.974 1.649 RESID 18 (G): CA 44.455 44.455 47.405 -2.950 RESID 18 (G): H 7.303 7.303 7.996 -0.693 RESID 19 (C): N 117.667 117.667 115.172 2.495 RESID 19 (C): HA 4.902 4.902 4.717 0.185 RESID 19 (C): CA 58.254 58.254 57.602 0.652 RESID 19 (C): H 7.950 7.950 7.775 0.175 RESID 20 (Q): N 121.882 121.882 120.359 1.523 RESID 20 (Q): HA 5.104 5.104 3.906 1.198 RESID 20 (Q): CA 53.714 53.714 56.482 -2.768 RESID 20 (Q): H 8.615 8.615 8.365 0.250 RESID 21 (T): N 116.183 116.183 116.365 -0.182 RESID 21 (T): HA 4.847 4.847 4.925 -0.078 RESID 21 (T): CA 60.763 60.763 60.487 0.276 RESID 21 (T): H 9.557 9.557 7.825 1.732 RESID 22 (L): N 123.325 123.325 126.423 -3.098 RESID 22 (L): HA 3.777 3.777 4.866 -1.089 RESID 22 (L): CA 59.270 59.270 52.277 6.993 RESID 22 (L): H 9.257 9.257 8.507 0.750 RESID 23 (E): N 120.097 120.097 118.441 1.656 RESID 23 (E): HA 3.923 3.923 4.751 -0.828 RESID 23 (E): CA 61.241 61.241 55.574 5.667 RESID 23 (E): H 9.030 9.030 9.306 -0.276 RESID 24 (E): N 122.438 122.438 123.035 -0.597 RESID 24 (E): HA 3.912 3.912 4.018 -0.106 RESID 24 (E): CA 59.270 59.270 60.287 -1.017 RESID 24 (E): H 7.734 7.734 8.663 -0.929 RESID 25 (L): N 123.263 123.263 119.295 3.968 RESID 25 (L): HA 4.132 4.132 3.996 0.136 RESID 25 (L): CA 58.314 58.314 58.107 0.207 RESID 25 (L): H 8.350 8.350 8.485 -0.135 RESID 26 (E): N 129.504 129.504 120.394 9.110 RESID 26 (E): HA 3.601 3.601 4.079 -0.478 RESID 26 (E): CA 60.942 60.942 59.331 1.611 RESID 26 (E): H 9.362 9.362 7.896 1.466 RESID 27 (E): N 121.392 121.392 118.497 2.895 RESID 27 (E): HA 3.857 3.857 3.998 -0.141 RESID 27 (E): CA 59.389 59.389 59.722 -0.333 RESID 27 (E): H 7.741 7.741 8.392 -0.651 RESID 28 (F): N 117.204 117.204 120.488 -3.284 RESID 28 (F): HA 4.297 4.297 4.168 0.129 RESID 28 (F): CA 60.823 60.823 61.246 -0.423 RESID 28 (F): H 7.392 7.392 8.077 -0.685 RESID 29 (T): N 107.601 107.601 112.804 -5.203 RESID 29 (T): HA 3.472 3.472 4.084 -0.612 RESID 29 (T): CA 63.989 63.989 64.223 -0.234 RESID 29 (T): H 8.220 8.220 7.967 0.253 RESID 30 (Q): N 116.862 116.862 118.724 -1.862 RESID 30 (Q): HA 3.729 3.729 4.098 -0.369 RESID 30 (Q): CA 57.478 57.478 58.682 -1.204 RESID 30 (Q): H 7.974 7.974 8.318 -0.344 RESID 31 (A): N 122.778 122.778 117.379 5.399 RESID 31 (A): HA 4.213 4.213 4.008 0.205 RESID 31 (A): CA 51.265 51.265 52.880 -1.615 RESID 31 (A): H 7.384 7.384 7.772 -0.388 RESID 32 (K): N 121.107 121.107 118.163 2.944 RESID 32 (K): HA 4.059 4.059 3.886 0.173 RESID 32 (K): CA 56.283 56.283 57.480 -1.197 RESID 32 (K): H 8.194 8.194 7.672 0.522 RESID 33 (R): N 126.754 126.754 118.522 8.232 RESID 33 (R): HA 4.269 4.269 4.637 -0.368 RESID 33 (R): CA 61.002 61.002 54.285 6.717 RESID 33 (R): H 8.690 8.690 7.817 0.873 RESID 34 (E): N 117.537 117.537 120.104 -2.567 RESID 34 (E): HA 3.857 3.857 4.225 -0.368 RESID 34 (E): CA 60.619 60.619 56.825 3.794 RESID 34 (E): H 9.236 9.236 8.453 0.783 RESID 35 (V): N 121.054 121.054 126.125 -5.071 RESID 35 (V): HA 3.674 3.674 3.660 0.014 RESID 35 (V): CA 65.064 65.064 66.843 -1.779 RESID 35 (V): H 6.681 6.681 8.865 -2.184 RESID 36 (L): N 126.417 126.417 120.222 6.195 RESID 36 (L): HA 3.619 3.619 4.101 -0.482 RESID 36 (L): CA 58.792 58.792 57.778 1.014 RESID 36 (L): H 8.140 8.140 8.612 -0.472 RESID 37 (L): N 120.272 120.272 120.966 -0.694 RESID 37 (L): HA 3.766 3.766 3.930 -0.164 RESID 37 (L): CA 58.911 58.911 58.154 0.757 RESID 37 (L): H 8.492 8.492 7.870 0.622 RESID 38 (V): N 122.614 122.614 120.672 1.942 RESID 38 (V): HA 3.601 3.601 3.840 -0.238 RESID 38 (V): CA 66.916 66.916 65.380 1.536 RESID 38 (V): H 7.508 7.508 8.320 -0.812 RESID 39 (T): N 120.141 120.141 111.780 8.361 RESID 39 (T): HA 3.678 3.678 3.827 -0.149 RESID 39 (T): CA 67.812 67.812 65.176 2.636 RESID 39 (T): H 7.626 7.626 7.966 -0.340 RESID 40 (L): N 123.404 123.404 121.216 2.188 RESID 40 (L): HA 3.629 3.629 3.786 -0.157 RESID 40 (L): CA 58.433 58.433 59.659 -1.226 RESID 40 (L): H 8.644 8.644 8.119 0.525 RESID 41 (T): N 119.278 119.278 114.218 5.060 RESID 41 (T): HA 3.839 3.839 4.053 -0.214 RESID 41 (T): CA 67.573 67.573 65.798 1.775 RESID 41 (T): H 8.169 8.169 7.715 0.454 RESID 42 (R): N 124.625 124.625 121.392 3.233 RESID 42 (R): HA 4.004 4.004 3.938 0.066 RESID 42 (R): CA 59.867 59.867 59.069 0.798 RESID 42 (R): H 7.748 7.748 8.428 -0.680 RESID 43 (L): N 120.115 120.115 122.575 -2.460 RESID 43 (L): HA 3.894 3.894 4.113 -0.219 RESID 43 (L): CA 58.135 58.135 60.418 -2.283 RESID 43 (L): H 7.963 7.963 8.324 -0.361 RESID 44 (H): N 123.297 123.297 120.670 2.627 RESID 44 (H): HA 4.407 4.407 4.338 0.069 RESID 44 (H): CA 59.688 59.688 59.594 0.094 RESID 44 (H): H 8.454 8.454 8.020 0.434 RESID 45 (Q): N 124.648 124.648 117.879 6.769 RESID 45 (Q): HA 3.821 3.821 3.957 -0.136 RESID 45 (Q): CA 59.270 59.270 58.834 0.436 RESID 45 (Q): H 8.626 8.626 7.871 0.755 RESID 46 (R): N 117.047 117.047 120.502 -3.455 RESID 46 (R): HA 4.169 4.169 4.351 -0.182 RESID 46 (R): CA 56.641 56.641 59.145 -2.505 RESID 46 (R): H 7.628 7.628 8.156 -0.528 RESID 47 (G): N 109.401 109.401 107.219 2.182 RESID 47 (G): CA 46.128 46.128 47.425 -1.297 RESID 47 (G): H 7.763 7.763 8.413 -0.650 RESID 48 (V): N 118.932 118.932 115.734 3.198 RESID 48 (V): HA 3.801 3.801 4.024 -0.223 RESID 48 (V): CA 64.168 64.168 62.724 1.444 RESID 48 (V): H 7.787 7.787 7.592 0.195 RESID 49 (I): N 110.494 110.494 117.486 -6.992 RESID 49 (I): HA 5.214 5.214 3.820 1.394 RESID 49 (I): CA 58.075 58.075 61.592 -3.517 RESID 49 (I): H 6.766 6.766 7.528 -0.762 RESID 50 (Y): N 120.330 120.330 120.185 0.145 RESID 50 (Y): HA 4.884 4.884 3.370 1.514 RESID 50 (Y): CA 55.805 55.805 59.912 -4.107 RESID 50 (Y): H 9.025 9.025 8.183 0.842 RESID 51 (R): N 120.608 120.608 112.482 8.126 RESID 51 (R): HA 4.957 4.957 5.180 -0.223 RESID 51 (R): CA 53.834 53.834 53.433 0.401 RESID 51 (R): H 8.511 8.511 7.359 1.152 RESID 52 (K): N 121.992 121.992 117.242 4.750 RESID 52 (K): HA 4.371 4.371 5.040 -0.669 RESID 52 (K): CA 55.626 55.626 54.317 1.309 RESID 52 (K): H 8.324 8.324 8.983 -0.659 RESID 53 (W): N 121.803 121.803 119.806 1.997 RESID 53 (W): HA 4.996 4.996 5.276 -0.280 RESID 53 (W): CA 56.462 56.462 55.097 1.365 RESID 53 (W): H 8.457 8.457 8.237 0.220 RESID 54 (R): N 127.059 127.059 121.180 5.879 RESID 54 (R): HA 4.462 4.462 4.650 -0.188 RESID 54 (R): CA 55.088 55.088 54.311 0.777 RESID 54 (R): H 9.555 9.555 8.536 1.019 RESID 55 (H): N 127.930 127.930 121.554 6.376 RESID 55 (H): HA 5.089 5.089 5.222 -0.133 RESID 55 (H): CA 55.984 55.984 55.215 0.769 RESID 55 (H): H 9.019 9.019 8.928 0.091 RESID 56 (F): N 125.912 125.912 125.953 -0.041 RESID 56 (F): HA 4.627 4.627 4.726 -0.099 RESID 56 (F): CA 58.195 58.195 57.435 0.760 RESID 56 (F): H 8.707 8.707 8.760 -0.053 RESID 57 (S): N 124.434 124.434 125.207 -0.773 RESID 57 (S): HA 3.727 3.727 4.673 -0.946 RESID 57 (S): CA 58.433 58.433 58.588 -0.155 RESID 57 (S): H 8.829 8.829 9.137 -0.308 RESID 58 (G): N 108.465 108.465 115.600 -7.135 RESID 58 (G): CA 45.769 45.769 44.128 1.641 RESID 58 (G): H 8.456 8.456 8.971 -0.515 RESID 59 (R): N 122.424 122.424 127.738 -5.314 RESID 59 (R): HA 4.381 4.381 3.664 0.717 RESID 59 (R): CA 54.849 54.849 56.938 -2.088 RESID 59 (R): H 7.803 7.803 8.946 -1.143 RESID 60 (K): N 121.613 121.613 117.405 4.208 RESID 60 (K): HA 5.041 5.041 3.487 1.554 RESID 60 (K): CA 55.122 55.122 56.112 -0.990 RESID 60 (K): H 7.912 7.912 8.268 -0.356 RESID 61 (Y): N 122.435 122.435 119.904 2.531 RESID 61 (Y): HA 4.902 4.902 4.613 0.289 RESID 61 (Y): CA 56.522 56.522 55.695 0.827 RESID 61 (Y): H 8.883 8.883 7.464 1.419 RESID 62 (R): N 127.580 127.580 125.259 2.321 RESID 62 (R): HA 3.766 3.766 4.734 -0.968 RESID 62 (R): CA 56.402 56.402 55.854 0.548 RESID 62 (R): H 9.197 9.197 8.565 0.632 RESID 63 (E): N 124.048 124.048 124.659 -0.611 RESID 63 (E): HA 4.426 4.426 4.344 0.082 RESID 63 (E): CA 53.834 53.834 55.999 -2.166 RESID 63 (E): H 8.525 8.525 9.126 -0.601 RESID 64 (Y): N 121.860 121.860 125.011 -3.151 RESID 64 (Y): HA 4.536 4.536 4.624 -0.088 RESID 64 (Y): CA 57.358 57.358 57.575 -0.217 RESID 64 (Y): H 8.578 8.578 8.960 -0.382 RESID 65 (C): N 119.180 119.180 124.840 -5.660 RESID 65 (C): HA 4.756 4.756 5.259 -0.503 RESID 65 (C): CA 53.177 53.177 57.408 -4.231 RESID 65 (C): H 8.313 8.313 8.430 -0.117 RESID 66 (L): N 125.298 125.298 121.583 3.715 RESID 66 (L): HA 4.151 4.151 5.173 -1.022 RESID 66 (L): CA 55.805 55.805 53.161 2.644 RESID 66 (L): H 8.917 8.917 9.070 -0.153 RESID 67 (K): N 126.834 126.834 119.522 7.312 RESID 67 (K): HA 4.169 4.169 4.482 -0.313 RESID 67 (K): CA 57.478 57.478 53.802 3.676 RESID 67 (K): H 7.966 7.966 8.586 -0.620 RESID 68 (H): N 122.718 122.718 122.491 0.227 RESID 68 (H): HA 4.583 4.583 4.634 -0.051 RESID 68 (H): CA 55.566 55.566 57.051 -1.485 RESID 68 (H): H 8.648 8.648 9.011 -0.363 RESID 69 (R): N 125.371 125.371 124.063 1.308 RESID 69 (R): HA 4.093 4.093 4.486 -0.393 RESID 69 (R): CA 56.940 56.940 56.997 -0.057 RESID 69 (R): H 8.334 8.334 8.703 -0.369 RESID 70 (D): N 123.332 123.332 122.262 1.070 RESID 70 (D): HA 4.427 4.427 4.622 -0.195 RESID 70 (D): CA 54.908 54.908 53.745 1.163 RESID 70 (D): H 8.400 8.400 7.748 0.652 RESID 71 (E): N 123.365 123.365 125.397 -2.032 RESID 71 (E): HA 4.077 4.077 4.000 0.077 RESID 71 (E): CA 57.484 57.484 60.771 -3.287 RESID 71 (E): H 8.300 8.300 8.299 0.001 RESID 72 (L): N 123.444 123.444 119.193 4.251 RESID 72 (L): HA 4.114 4.114 4.081 0.033 RESID 72 (L): CA 55.865 55.865 58.205 -2.340 RESID 72 (L): H 8.038 8.038 8.413 -0.375 RESID 73 (A): N 125.204 125.204 122.410 2.794 RESID 73 (A): HA 4.041 4.041 4.141 -0.100 RESID 73 (A): CA 53.475 53.475 54.444 -0.969 RESID 73 (A): H 7.890 7.890 8.111 -0.221 RESID 74 (D): N 120.369 120.369 119.721 0.648 RESID 74 (D): HA 4.407 4.407 4.182 0.225 RESID 74 (D): CA 54.790 54.790 57.397 -2.607 RESID 74 (D): H 7.980 7.980 8.547 -0.567 RESID 75 (L): N 123.629 123.629 119.551 4.078 RESID 75 (L): HA 3.978 3.978 3.748 0.230 RESID 75 (L): CA 56.343 56.343 57.707 -1.364 RESID 75 (L): H 7.902 7.902 8.283 -0.381 RESID 76 (E): N 120.501 120.501 118.828 1.673 RESID 76 (E): HA 3.949 3.949 4.092 -0.143 RESID 76 (E): CA 57.239 57.239 58.974 -1.734 RESID 76 (E): H 7.994 7.994 7.768 0.226 RESID 77 (H): N 119.010 119.010 117.952 1.058 RESID 77 (H): HA 4.399 4.399 4.309 0.090 RESID 77 (H): CA 56.044 56.044 58.509 -2.465 RESID 77 (H): H 7.959 7.959 8.119 -0.160 N HA C CA CB H RESID 5 (S): 8.228 0.021 ----- -1.665 ----- 0.564 RESID 6 (L): 5.056 -0.591 ----- 4.682 ----- 1.336 RESID 7 (T): -0.689 -0.982 ----- 6.903 ----- -0.904 RESID 8 (Q): 1.587 -0.397 ----- 0.705 ----- -1.342 RESID 9 (L): 3.469 -0.121 ----- 0.316 ----- 0.770 RESID 10 (I): -2.819 -0.669 ----- 1.673 ----- 0.180 RESID 11 (L): -0.607 -0.478 ----- 0.901 ----- -0.466 RESID 12 (I): 3.516 -0.011 ----- -0.339 ----- 0.538 RESID 13 (R): 5.346 -0.275 ----- -1.680 ----- -0.290 RESID 14 (L): -0.235 0.514 ----- -2.114 ----- 0.294 RESID 15 (S): 1.122 0.002 ----- 0.958 ----- 0.034 RESID 16 (N): 2.647 0.069 ----- 0.019 ----- -0.592 RESID 17 (R): -2.225 0.242 ----- -4.562 ----- 0.228 RESID 18 (G): 1.649 ----- ----- -2.950 ----- -0.693 RESID 19 (C): 2.495 0.185 ----- 0.652 ----- 0.175 RESID 20 (Q): 1.523 1.198 ----- -2.768 ----- 0.250 RESID 21 (T): -0.182 -0.078 ----- 0.276 ----- 1.732 RESID 22 (L): -3.098 -1.089 ----- 6.993 ----- 0.750 RESID 23 (E): 1.656 -0.828 ----- 5.667 ----- -0.276 RESID 24 (E): -0.597 -0.106 ----- -1.017 ----- -0.929 RESID 25 (L): 3.968 0.136 ----- 0.207 ----- -0.135 RESID 26 (E): 9.110 -0.478 ----- 1.611 ----- 1.466 RESID 27 (E): 2.895 -0.141 ----- -0.333 ----- -0.651 RESID 28 (F): -3.284 0.129 ----- -0.423 ----- -0.685 RESID 29 (T): -5.203 -0.612 ----- -0.234 ----- 0.253 RESID 30 (Q): -1.862 -0.369 ----- -1.204 ----- -0.344 RESID 31 (A): 5.399 0.205 ----- -1.615 ----- -0.388 RESID 32 (K): 2.944 0.173 ----- -1.197 ----- 0.522 RESID 33 (R): 8.232 -0.368 ----- 6.717 ----- 0.873 RESID 34 (E): -2.567 -0.368 ----- 3.794 ----- 0.783 RESID 35 (V): -5.071 0.014 ----- -1.779 ----- -2.184 RESID 36 (L): 6.195 -0.482 ----- 1.014 ----- -0.472 RESID 37 (L): -0.694 -0.164 ----- 0.757 ----- 0.622 RESID 38 (V): 1.942 -0.238 ----- 1.536 ----- -0.812 RESID 39 (T): 8.361 -0.149 ----- 2.636 ----- -0.340 RESID 40 (L): 2.188 -0.157 ----- -1.226 ----- 0.525 RESID 41 (T): 5.060 -0.214 ----- 1.775 ----- 0.454 RESID 42 (R): 3.233 0.066 ----- 0.798 ----- -0.680 RESID 43 (L): -2.460 -0.219 ----- -2.283 ----- -0.361 RESID 44 (H): 2.627 0.069 ----- 0.094 ----- 0.434 RESID 45 (Q): 6.769 -0.136 ----- 0.436 ----- 0.755 RESID 46 (R): -3.455 -0.182 ----- -2.505 ----- -0.528 RESID 47 (G): 2.182 ----- ----- -1.297 ----- -0.650 RESID 48 (V): 3.198 -0.223 ----- 1.444 ----- 0.195 RESID 49 (I): -6.992 1.394 ----- -3.517 ----- -0.762 RESID 50 (Y): 0.145 1.514 ----- -4.107 ----- 0.842 RESID 51 (R): 8.126 -0.223 ----- 0.401 ----- 1.152 RESID 52 (K): 4.750 -0.669 ----- 1.309 ----- -0.659 RESID 53 (W): 1.997 -0.280 ----- 1.365 ----- 0.220 RESID 54 (R): 5.879 -0.188 ----- 0.777 ----- 1.019 RESID 55 (H): 6.376 -0.133 ----- 0.769 ----- 0.091 RESID 56 (F): -0.041 -0.099 ----- 0.760 ----- -0.053 RESID 57 (S): -0.773 -0.946 ----- -0.155 ----- -0.308 RESID 58 (G): -7.135 ----- ----- 1.641 ----- -0.515 RESID 59 (R): -5.314 0.717 ----- -2.088 ----- -1.143 RESID 60 (K): 4.208 1.554 ----- -0.990 ----- -0.356 RESID 61 (Y): 2.531 0.289 ----- 0.827 ----- 1.419 RESID 62 (R): 2.321 -0.968 ----- 0.548 ----- 0.632 RESID 63 (E): -0.611 0.082 ----- -2.166 ----- -0.601 RESID 64 (Y): -3.151 -0.088 ----- -0.217 ----- -0.382 RESID 65 (C): -5.660 -0.503 ----- -4.231 ----- -0.117 RESID 66 (L): 3.715 -1.022 ----- 2.644 ----- -0.153 RESID 67 (K): 7.312 -0.313 ----- 3.676 ----- -0.620 RESID 68 (H): 0.227 -0.051 ----- -1.485 ----- -0.363 RESID 69 (R): 1.308 -0.393 ----- -0.057 ----- -0.369 RESID 70 (D): 1.070 -0.195 ----- 1.163 ----- 0.652 RESID 71 (E): -2.032 0.077 ----- -3.287 ----- 0.001 RESID 72 (L): 4.251 0.033 ----- -2.340 ----- -0.375 RESID 73 (A): 2.794 -0.100 ----- -0.969 ----- -0.221 RESID 74 (D): 0.648 0.225 ----- -2.607 ----- -0.567 RESID 75 (L): 4.078 0.230 ----- -1.364 ----- -0.381 RESID 76 (E): 1.673 -0.143 ----- -1.734 ----- 0.226 RESID 77 (H): 1.058 0.090 ----- -2.465 ----- -0.160 DATA CS_STAT_INFO N RMS: 4.062 ppm Count: 74 Average Difference: -1.536 +/- 3.786 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 77 Average Difference: 0.096 +/- 0.505 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.432 ppm Count: 74 Average Difference: -0.017 +/- 2.449 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 74 Average Difference: 0.029 +/- 0.703 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.488 2.926 RESID 4 (L): HA 4.352 4.352 4.172 0.180 RESID 4 (L): CA 54.670 54.670 57.110 -2.440 RESID 4 (L): H 7.844 7.844 8.389 -0.545 RESID 5 (S): N 120.078 120.078 112.022 8.056 RESID 5 (S): HA 4.279 4.279 4.269 0.010 RESID 5 (S): CA 57.119 57.119 59.575 -2.455 RESID 5 (S): H 8.615 8.615 8.085 0.530 RESID 6 (L): N 124.468 124.468 118.039 6.429 RESID 6 (L): HA 3.923 3.923 4.276 -0.353 RESID 6 (L): CA 58.493 58.493 55.408 3.085 RESID 6 (L): H 8.719 8.719 7.423 1.296 RESID 7 (T): N 115.018 115.018 113.491 1.527 RESID 7 (T): HA 3.344 3.344 4.309 -0.965 RESID 7 (T): CA 68.469 68.469 61.304 7.165 RESID 7 (T): H 7.986 7.986 7.884 0.102 RESID 8 (Q): N 120.628 120.628 128.390 -7.762 RESID 8 (Q): HA 3.729 3.729 4.126 -0.397 RESID 8 (Q): CA 59.628 59.628 58.992 0.636 RESID 8 (Q): H 7.398 7.398 8.803 -1.405 RESID 9 (L): N 121.103 121.103 120.927 0.176 RESID 9 (L): HA 3.959 3.959 3.915 0.044 RESID 9 (L): CA 58.553 58.553 59.775 -1.222 RESID 9 (L): H 8.324 8.324 8.223 0.101 RESID 10 (I): N 119.788 119.788 121.873 -2.085 RESID 10 (I): HA 3.226 3.226 3.973 -0.747 RESID 10 (I): CA 66.319 66.319 64.017 2.302 RESID 10 (I): H 8.149 8.149 7.804 0.345 RESID 11 (L): N 119.842 119.842 120.466 -0.624 RESID 11 (L): HA 3.692 3.692 4.143 -0.451 RESID 11 (L): CA 58.911 58.911 58.124 0.787 RESID 11 (L): H 7.847 7.847 8.002 -0.155 RESID 12 (I): N 123.069 123.069 119.539 3.530 RESID 12 (I): HA 3.519 3.519 3.552 -0.033 RESID 12 (I): CA 65.243 65.243 65.747 -0.504 RESID 12 (I): H 8.323 8.323 8.249 0.074 RESID 13 (R): N 124.216 124.216 117.953 6.263 RESID 13 (R): HA 3.619 3.619 4.013 -0.394 RESID 13 (R): CA 57.717 57.717 58.123 -0.406 RESID 13 (R): H 7.796 7.796 7.386 0.410 RESID 14 (L): N 118.657 118.657 119.827 -1.170 RESID 14 (L): HA 4.371 4.371 3.843 0.528 RESID 14 (L): CA 56.641 56.641 58.480 -1.839 RESID 14 (L): H 8.450 8.450 8.279 0.171 RESID 15 (S): N 116.873 116.873 115.151 1.722 RESID 15 (S): HA 3.949 3.949 3.855 0.094 RESID 15 (S): CA 61.540 61.540 60.002 1.538 RESID 15 (S): H 7.864 7.864 7.916 -0.052 RESID 16 (N): N 118.994 118.994 115.229 3.765 RESID 16 (N): HA 4.491 4.491 4.963 -0.472 RESID 16 (N): CA 55.626 55.626 53.429 2.197 RESID 16 (N): H 7.804 7.804 7.988 -0.184 RESID 17 (R): N 117.557 117.557 120.335 -2.778 RESID 17 (R): HA 4.297 4.297 4.088 0.209 RESID 17 (R): CA 54.610 54.610 58.688 -4.078 RESID 17 (R): H 8.343 8.343 7.578 0.765 RESID 18 (G): N 110.623 110.623 106.847 3.776 RESID 18 (G): CA 44.455 44.455 46.089 -1.634 RESID 18 (G): H 7.303 7.303 7.890 -0.587 RESID 19 (C): N 117.667 117.667 117.940 -0.273 RESID 19 (C): HA 4.902 4.902 4.338 0.564 RESID 19 (C): CA 58.254 58.254 57.805 0.449 RESID 19 (C): H 7.950 7.950 7.587 0.363 RESID 20 (Q): N 121.882 121.882 119.080 2.802 RESID 20 (Q): HA 5.104 5.104 4.486 0.618 RESID 20 (Q): CA 53.714 53.714 55.933 -2.219 RESID 20 (Q): H 8.615 8.615 9.511 -0.896 RESID 21 (T): N 116.183 116.183 113.404 2.779 RESID 21 (T): HA 4.847 4.847 5.150 -0.303 RESID 21 (T): CA 60.763 60.763 61.204 -0.441 RESID 21 (T): H 9.557 9.557 7.771 1.786 RESID 22 (L): N 123.325 123.325 127.335 -4.010 RESID 22 (L): HA 3.777 3.777 5.211 -1.434 RESID 22 (L): CA 59.270 59.270 52.713 6.557 RESID 22 (L): H 9.257 9.257 8.922 0.335 RESID 23 (E): N 120.097 120.097 118.166 1.931 RESID 23 (E): HA 3.923 3.923 4.673 -0.750 RESID 23 (E): CA 61.241 61.241 54.871 6.370 RESID 23 (E): H 9.030 9.030 9.446 -0.416 RESID 24 (E): N 122.438 122.438 121.790 0.648 RESID 24 (E): HA 3.912 3.912 4.108 -0.196 RESID 24 (E): CA 59.270 59.270 60.096 -0.827 RESID 24 (E): H 7.734 7.734 9.199 -1.465 RESID 25 (L): N 123.263 123.263 119.302 3.961 RESID 25 (L): HA 4.132 4.132 4.256 -0.124 RESID 25 (L): CA 58.314 58.314 57.996 0.318 RESID 25 (L): H 8.350 8.350 8.393 -0.043 RESID 26 (E): N 129.504 129.504 120.578 8.926 RESID 26 (E): HA 3.601 3.601 4.135 -0.534 RESID 26 (E): CA 60.942 60.942 59.369 1.573 RESID 26 (E): H 9.362 9.362 8.160 1.202 RESID 27 (E): N 121.392 121.392 118.249 3.143 RESID 27 (E): HA 3.857 3.857 4.089 -0.232 RESID 27 (E): CA 59.389 59.389 59.441 -0.052 RESID 27 (E): H 7.741 7.741 8.510 -0.769 RESID 28 (F): N 117.204 117.204 121.023 -3.819 RESID 28 (F): HA 4.297 4.297 4.164 0.133 RESID 28 (F): CA 60.823 60.823 61.318 -0.495 RESID 28 (F): H 7.392 7.392 8.355 -0.963 RESID 29 (T): N 107.601 107.601 113.230 -5.629 RESID 29 (T): HA 3.472 3.472 4.089 -0.617 RESID 29 (T): CA 63.989 63.989 64.462 -0.473 RESID 29 (T): H 8.220 8.220 7.768 0.452 RESID 30 (Q): N 116.862 116.862 120.572 -3.710 RESID 30 (Q): HA 3.729 3.729 4.094 -0.365 RESID 30 (Q): CA 57.478 57.478 58.553 -1.075 RESID 30 (Q): H 7.974 7.974 8.206 -0.232 RESID 31 (A): N 122.778 122.778 117.399 5.379 RESID 31 (A): HA 4.213 4.213 4.052 0.161 RESID 31 (A): CA 51.265 51.265 52.831 -1.566 RESID 31 (A): H 7.384 7.384 7.912 -0.528 RESID 32 (K): N 121.107 121.107 117.884 3.223 RESID 32 (K): HA 4.059 4.059 3.898 0.161 RESID 32 (K): CA 56.283 56.283 57.339 -1.056 RESID 32 (K): H 8.194 8.194 7.896 0.298 RESID 33 (R): N 126.754 126.754 117.825 8.929 RESID 33 (R): HA 4.269 4.269 4.655 -0.386 RESID 33 (R): CA 61.002 61.002 54.525 6.477 RESID 33 (R): H 8.690 8.690 7.492 1.198 RESID 34 (E): N 117.537 117.537 120.819 -3.282 RESID 34 (E): HA 3.857 3.857 4.235 -0.378 RESID 34 (E): CA 60.619 60.619 56.850 3.769 RESID 34 (E): H 9.236 9.236 8.543 0.693 RESID 35 (V): N 121.054 121.054 126.785 -5.731 RESID 35 (V): HA 3.674 3.674 3.656 0.018 RESID 35 (V): CA 65.064 65.064 66.590 -1.526 RESID 35 (V): H 6.681 6.681 8.920 -2.239 RESID 36 (L): N 126.417 126.417 120.298 6.119 RESID 36 (L): HA 3.619 3.619 4.136 -0.517 RESID 36 (L): CA 58.792 58.792 57.904 0.888 RESID 36 (L): H 8.140 8.140 8.498 -0.358 RESID 37 (L): N 120.272 120.272 120.413 -0.141 RESID 37 (L): HA 3.766 3.766 3.938 -0.172 RESID 37 (L): CA 58.911 58.911 57.967 0.944 RESID 37 (L): H 8.492 8.492 7.927 0.565 RESID 38 (V): N 122.614 122.614 119.904 2.710 RESID 38 (V): HA 3.601 3.601 3.766 -0.165 RESID 38 (V): CA 66.916 66.916 65.596 1.321 RESID 38 (V): H 7.508 7.508 7.933 -0.425 RESID 39 (T): N 120.141 120.141 113.074 7.067 RESID 39 (T): HA 3.678 3.678 3.907 -0.229 RESID 39 (T): CA 67.812 67.812 65.266 2.546 RESID 39 (T): H 7.626 7.626 8.273 -0.647 RESID 40 (L): N 123.404 123.404 120.090 3.314 RESID 40 (L): HA 3.629 3.629 3.720 -0.091 RESID 40 (L): CA 58.433 58.433 59.621 -1.188 RESID 40 (L): H 8.644 8.644 8.062 0.582 RESID 41 (T): N 119.278 119.278 116.756 2.522 RESID 41 (T): HA 3.839 3.839 4.013 -0.174 RESID 41 (T): CA 67.573 67.573 67.598 -0.025 RESID 41 (T): H 8.169 8.169 7.809 0.360 RESID 42 (R): N 124.625 124.625 120.642 3.983 RESID 42 (R): HA 4.004 4.004 3.822 0.182 RESID 42 (R): CA 59.867 59.867 59.249 0.618 RESID 42 (R): H 7.748 7.748 8.306 -0.558 RESID 43 (L): N 120.115 120.115 122.455 -2.340 RESID 43 (L): HA 3.894 3.894 4.140 -0.246 RESID 43 (L): CA 58.135 58.135 60.361 -2.226 RESID 43 (L): H 7.963 7.963 8.361 -0.398 RESID 44 (H): N 123.297 123.297 120.784 2.513 RESID 44 (H): HA 4.407 4.407 4.352 0.055 RESID 44 (H): CA 59.688 59.688 59.581 0.107 RESID 44 (H): H 8.454 8.454 8.079 0.375 RESID 45 (Q): N 124.648 124.648 118.155 6.493 RESID 45 (Q): HA 3.821 3.821 3.990 -0.169 RESID 45 (Q): CA 59.270 59.270 58.819 0.451 RESID 45 (Q): H 8.626 8.626 8.304 0.322 RESID 46 (R): N 117.047 117.047 120.893 -3.846 RESID 46 (R): HA 4.169 4.169 4.573 -0.404 RESID 46 (R): CA 56.641 56.641 59.498 -2.857 RESID 46 (R): H 7.628 7.628 8.252 -0.624 RESID 47 (G): N 109.401 109.401 107.097 2.304 RESID 47 (G): CA 46.128 46.128 47.449 -1.321 RESID 47 (G): H 7.763 7.763 8.228 -0.465 RESID 48 (V): N 118.932 118.932 117.045 1.887 RESID 48 (V): HA 3.801 3.801 3.992 -0.191 RESID 48 (V): CA 64.168 64.168 63.256 0.912 RESID 48 (V): H 7.787 7.787 7.947 -0.160 RESID 49 (I): N 110.494 110.494 117.046 -6.552 RESID 49 (I): HA 5.214 5.214 3.933 1.281 RESID 49 (I): CA 58.075 58.075 61.566 -3.491 RESID 49 (I): H 6.766 6.766 7.893 -1.127 RESID 50 (Y): N 120.330 120.330 118.909 1.421 RESID 50 (Y): HA 4.884 4.884 4.387 0.497 RESID 50 (Y): CA 55.805 55.805 60.004 -4.199 RESID 50 (Y): H 9.025 9.025 8.317 0.708 RESID 51 (R): N 120.608 120.608 111.893 8.715 RESID 51 (R): HA 4.957 4.957 4.647 0.310 RESID 51 (R): CA 53.834 53.834 53.990 -0.157 RESID 51 (R): H 8.511 8.511 7.328 1.183 RESID 52 (K): N 121.992 121.992 121.402 0.590 RESID 52 (K): HA 4.371 4.371 4.877 -0.506 RESID 52 (K): CA 55.626 55.626 53.068 2.558 RESID 52 (K): H 8.324 8.324 9.015 -0.691 RESID 53 (W): N 121.803 121.803 126.885 -5.082 RESID 53 (W): HA 4.996 4.996 4.596 0.400 RESID 53 (W): CA 56.462 56.462 57.136 -0.674 RESID 53 (W): H 8.457 8.457 8.618 -0.161 RESID 54 (R): N 127.059 127.059 128.064 -1.005 RESID 54 (R): HA 4.462 4.462 4.614 -0.152 RESID 54 (R): CA 55.088 55.088 54.877 0.211 RESID 54 (R): H 9.555 9.555 8.493 1.062 RESID 55 (H): N 127.930 127.930 121.288 6.642 RESID 55 (H): HA 5.089 5.089 5.249 -0.160 RESID 55 (H): CA 55.984 55.984 55.641 0.343 RESID 55 (H): H 9.019 9.019 8.828 0.191 RESID 56 (F): N 125.912 125.912 122.134 3.778 RESID 56 (F): HA 4.627 4.627 5.069 -0.442 RESID 56 (F): CA 58.195 58.195 57.390 0.805 RESID 56 (F): H 8.707 8.707 9.113 -0.406 RESID 57 (S): N 124.434 124.434 123.662 0.772 RESID 57 (S): HA 3.727 3.727 5.232 -1.505 RESID 57 (S): CA 58.433 58.433 58.158 0.275 RESID 57 (S): H 8.829 8.829 8.910 -0.081 RESID 58 (G): N 108.465 108.465 111.210 -2.745 RESID 58 (G): CA 45.769 45.769 44.425 1.343 RESID 58 (G): H 8.456 8.456 8.439 0.017 RESID 59 (R): N 122.424 122.424 122.115 0.309 RESID 59 (R): HA 4.381 4.381 4.090 0.291 RESID 59 (R): CA 54.849 54.849 56.782 -1.933 RESID 59 (R): H 7.803 7.803 9.356 -1.553 RESID 60 (K): N 121.613 121.613 116.832 4.781 RESID 60 (K): HA 5.041 5.041 4.053 0.988 RESID 60 (K): CA 55.122 55.122 56.242 -1.120 RESID 60 (K): H 7.912 7.912 8.543 -0.631 RESID 61 (Y): N 122.435 122.435 118.997 3.438 RESID 61 (Y): HA 4.902 4.902 4.622 0.280 RESID 61 (Y): CA 56.522 56.522 55.706 0.816 RESID 61 (Y): H 8.883 8.883 7.356 1.527 RESID 62 (R): N 127.580 127.580 122.976 4.604 RESID 62 (R): HA 3.766 3.766 4.420 -0.654 RESID 62 (R): CA 56.402 56.402 55.831 0.571 RESID 62 (R): H 9.197 9.197 8.338 0.859 RESID 63 (E): N 124.048 124.048 125.280 -1.232 RESID 63 (E): HA 4.426 4.426 4.473 -0.047 RESID 63 (E): CA 53.834 53.834 54.828 -0.994 RESID 63 (E): H 8.525 8.525 9.163 -0.638 RESID 64 (Y): N 121.860 121.860 122.311 -0.451 RESID 64 (Y): HA 4.536 4.536 4.413 0.123 RESID 64 (Y): CA 57.358 57.358 57.575 -0.217 RESID 64 (Y): H 8.578 8.578 8.903 -0.325 RESID 65 (C): N 119.180 119.180 123.795 -4.615 RESID 65 (C): HA 4.756 4.756 4.753 0.003 RESID 65 (C): CA 53.177 53.177 57.541 -4.364 RESID 65 (C): H 8.313 8.313 8.496 -0.183 RESID 66 (L): N 125.298 125.298 121.293 4.005 RESID 66 (L): HA 4.151 4.151 5.034 -0.883 RESID 66 (L): CA 55.805 55.805 53.590 2.215 RESID 66 (L): H 8.917 8.917 9.024 -0.107 RESID 67 (K): N 126.834 126.834 118.823 8.011 RESID 67 (K): HA 4.169 4.169 5.346 -1.177 RESID 67 (K): CA 57.478 57.478 52.185 5.293 RESID 67 (K): H 7.966 7.966 9.198 -1.232 RESID 68 (H): N 122.718 122.718 118.816 3.902 RESID 68 (H): HA 4.583 4.583 4.300 0.283 RESID 68 (H): CA 55.566 55.566 57.183 -1.617 RESID 68 (H): H 8.648 8.648 8.275 0.373 RESID 69 (R): N 125.371 125.371 118.965 6.406 RESID 69 (R): HA 4.093 4.093 2.756 1.337 RESID 69 (R): CA 56.940 56.940 57.062 -0.122 RESID 69 (R): H 8.334 8.334 7.572 0.762 RESID 70 (D): N 123.332 123.332 119.635 3.697 RESID 70 (D): HA 4.427 4.427 4.515 -0.088 RESID 70 (D): CA 54.908 54.908 54.530 0.378 RESID 70 (D): H 8.400 8.400 7.837 0.563 RESID 71 (E): N 123.365 123.365 121.291 2.074 RESID 71 (E): HA 4.077 4.077 4.098 -0.021 RESID 71 (E): CA 57.484 57.484 57.631 -0.147 RESID 71 (E): H 8.300 8.300 8.722 -0.422 RESID 72 (L): N 123.444 123.444 127.537 -4.093 RESID 72 (L): HA 4.114 4.114 4.043 0.071 RESID 72 (L): CA 55.865 55.865 58.683 -2.818 RESID 72 (L): H 8.038 8.038 8.801 -0.763 RESID 73 (A): N 125.204 125.204 122.148 3.056 RESID 73 (A): HA 4.041 4.041 4.046 -0.005 RESID 73 (A): CA 53.475 53.475 54.876 -1.401 RESID 73 (A): H 7.890 7.890 8.352 -0.462 RESID 74 (D): N 120.369 120.369 120.104 0.265 RESID 74 (D): HA 4.407 4.407 4.387 0.020 RESID 74 (D): CA 54.790 54.790 56.633 -1.843 RESID 74 (D): H 7.980 7.980 7.946 0.034 RESID 75 (L): N 123.629 123.629 119.702 3.927 RESID 75 (L): HA 3.978 3.978 4.015 -0.037 RESID 75 (L): CA 56.343 56.343 57.943 -1.600 RESID 75 (L): H 7.902 7.902 8.687 -0.785 RESID 76 (E): N 120.501 120.501 118.613 1.888 RESID 76 (E): HA 3.949 3.949 4.155 -0.206 RESID 76 (E): CA 57.239 57.239 59.022 -1.783 RESID 76 (E): H 7.994 7.994 8.003 -0.009 RESID 77 (H): N 119.010 119.010 117.500 1.510 RESID 77 (H): HA 4.399 4.399 4.352 0.047 RESID 77 (H): CA 56.044 56.044 58.313 -2.269 RESID 77 (H): H 7.959 7.959 7.883 0.076 N HA C CA CB H RESID 5 (S): 8.056 0.010 ----- -2.455 ----- 0.530 RESID 6 (L): 6.429 -0.353 ----- 3.085 ----- 1.296 RESID 7 (T): 1.527 -0.965 ----- 7.165 ----- 0.102 RESID 8 (Q): -7.762 -0.397 ----- 0.636 ----- -1.405 RESID 9 (L): 0.176 0.044 ----- -1.222 ----- 0.101 RESID 10 (I): -2.085 -0.747 ----- 2.302 ----- 0.345 RESID 11 (L): -0.624 -0.451 ----- 0.787 ----- -0.155 RESID 12 (I): 3.530 -0.033 ----- -0.504 ----- 0.074 RESID 13 (R): 6.263 -0.394 ----- -0.406 ----- 0.410 RESID 14 (L): -1.170 0.528 ----- -1.839 ----- 0.171 RESID 15 (S): 1.722 0.094 ----- 1.538 ----- -0.052 RESID 16 (N): 3.765 -0.472 ----- 2.197 ----- -0.184 RESID 17 (R): -2.778 0.209 ----- -4.078 ----- 0.765 RESID 18 (G): 3.776 ----- ----- -1.634 ----- -0.587 RESID 19 (C): -0.273 0.564 ----- 0.449 ----- 0.363 RESID 20 (Q): 2.802 0.618 ----- -2.219 ----- -0.896 RESID 21 (T): 2.779 -0.303 ----- -0.441 ----- 1.786 RESID 22 (L): -4.010 -1.434 ----- 6.557 ----- 0.335 RESID 23 (E): 1.931 -0.750 ----- 6.370 ----- -0.416 RESID 24 (E): 0.648 -0.196 ----- -0.827 ----- -1.465 RESID 25 (L): 3.961 -0.124 ----- 0.318 ----- -0.043 RESID 26 (E): 8.926 -0.534 ----- 1.573 ----- 1.202 RESID 27 (E): 3.143 -0.232 ----- -0.052 ----- -0.769 RESID 28 (F): -3.819 0.133 ----- -0.495 ----- -0.963 RESID 29 (T): -5.629 -0.617 ----- -0.473 ----- 0.452 RESID 30 (Q): -3.710 -0.365 ----- -1.075 ----- -0.232 RESID 31 (A): 5.379 0.161 ----- -1.566 ----- -0.528 RESID 32 (K): 3.223 0.161 ----- -1.056 ----- 0.298 RESID 33 (R): 8.929 -0.386 ----- 6.477 ----- 1.198 RESID 34 (E): -3.282 -0.378 ----- 3.769 ----- 0.693 RESID 35 (V): -5.731 0.018 ----- -1.526 ----- -2.239 RESID 36 (L): 6.119 -0.517 ----- 0.888 ----- -0.358 RESID 37 (L): -0.141 -0.172 ----- 0.944 ----- 0.565 RESID 38 (V): 2.710 -0.165 ----- 1.321 ----- -0.425 RESID 39 (T): 7.067 -0.229 ----- 2.546 ----- -0.647 RESID 40 (L): 3.314 -0.091 ----- -1.188 ----- 0.582 RESID 41 (T): 2.522 -0.174 ----- -0.025 ----- 0.360 RESID 42 (R): 3.983 0.182 ----- 0.618 ----- -0.558 RESID 43 (L): -2.340 -0.246 ----- -2.226 ----- -0.398 RESID 44 (H): 2.513 0.055 ----- 0.107 ----- 0.375 RESID 45 (Q): 6.493 -0.169 ----- 0.451 ----- 0.322 RESID 46 (R): -3.846 -0.404 ----- -2.857 ----- -0.624 RESID 47 (G): 2.304 ----- ----- -1.321 ----- -0.465 RESID 48 (V): 1.887 -0.191 ----- 0.912 ----- -0.160 RESID 49 (I): -6.552 1.281 ----- -3.491 ----- -1.127 RESID 50 (Y): 1.421 0.497 ----- -4.199 ----- 0.708 RESID 51 (R): 8.715 0.310 ----- -0.157 ----- 1.183 RESID 52 (K): 0.590 -0.506 ----- 2.558 ----- -0.691 RESID 53 (W): -5.082 0.400 ----- -0.674 ----- -0.161 RESID 54 (R): -1.005 -0.152 ----- 0.211 ----- 1.062 RESID 55 (H): 6.642 -0.160 ----- 0.343 ----- 0.191 RESID 56 (F): 3.778 -0.442 ----- 0.805 ----- -0.406 RESID 57 (S): 0.772 -1.505 ----- 0.275 ----- -0.081 RESID 58 (G): -2.745 ----- ----- 1.343 ----- 0.017 RESID 59 (R): 0.309 0.291 ----- -1.933 ----- -1.553 RESID 60 (K): 4.781 0.988 ----- -1.120 ----- -0.631 RESID 61 (Y): 3.438 0.280 ----- 0.816 ----- 1.527 RESID 62 (R): 4.604 -0.654 ----- 0.571 ----- 0.859 RESID 63 (E): -1.232 -0.047 ----- -0.994 ----- -0.638 RESID 64 (Y): -0.451 0.123 ----- -0.217 ----- -0.325 RESID 65 (C): -4.615 0.003 ----- -4.364 ----- -0.183 RESID 66 (L): 4.005 -0.883 ----- 2.215 ----- -0.107 RESID 67 (K): 8.011 -1.177 ----- 5.293 ----- -1.232 RESID 68 (H): 3.902 0.283 ----- -1.617 ----- 0.373 RESID 69 (R): 6.406 1.337 ----- -0.122 ----- 0.762 RESID 70 (D): 3.697 -0.088 ----- 0.378 ----- 0.563 RESID 71 (E): 2.074 -0.021 ----- -0.147 ----- -0.422 RESID 72 (L): -4.093 0.071 ----- -2.818 ----- -0.763 RESID 73 (A): 3.056 -0.005 ----- -1.401 ----- -0.462 RESID 74 (D): 0.265 0.020 ----- -1.843 ----- 0.034 RESID 75 (L): 3.927 -0.037 ----- -1.600 ----- -0.785 RESID 76 (E): 1.888 -0.206 ----- -1.783 ----- -0.009 RESID 77 (H): 1.510 0.047 ----- -2.269 ----- 0.076 DATA CS_STAT_INFO N RMS: 4.254 ppm Count: 74 Average Difference: -1.616 +/- 3.962 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 77 Average Difference: 0.122 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.382 ppm Count: 74 Average Difference: -0.042 +/- 2.398 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 74 Average Difference: 0.054 +/- 0.748 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.529 3.885 RESID 4 (L): HA 4.352 4.352 4.094 0.258 RESID 4 (L): CA 54.670 54.670 56.971 -2.301 RESID 4 (L): H 7.844 7.844 8.450 -0.606 RESID 5 (S): N 120.078 120.078 111.814 8.264 RESID 5 (S): HA 4.279 4.279 4.242 0.037 RESID 5 (S): CA 57.119 57.119 58.908 -1.789 RESID 5 (S): H 8.615 8.615 7.985 0.630 RESID 6 (L): N 124.468 124.468 119.196 5.272 RESID 6 (L): HA 3.923 3.923 4.619 -0.696 RESID 6 (L): CA 58.493 58.493 53.741 4.752 RESID 6 (L): H 8.719 8.719 7.486 1.233 RESID 7 (T): N 115.018 115.018 115.087 -0.069 RESID 7 (T): HA 3.344 3.344 4.351 -1.007 RESID 7 (T): CA 68.469 68.469 61.532 6.937 RESID 7 (T): H 7.986 7.986 8.883 -0.897 RESID 8 (Q): N 120.628 120.628 118.703 1.925 RESID 8 (Q): HA 3.729 3.729 4.136 -0.407 RESID 8 (Q): CA 59.628 59.628 58.774 0.854 RESID 8 (Q): H 7.398 7.398 8.731 -1.333 RESID 9 (L): N 121.103 121.103 118.046 3.057 RESID 9 (L): HA 3.959 3.959 4.098 -0.139 RESID 9 (L): CA 58.553 58.553 58.145 0.408 RESID 9 (L): H 8.324 8.324 7.527 0.797 RESID 10 (I): N 119.788 119.788 122.660 -2.872 RESID 10 (I): HA 3.226 3.226 3.889 -0.663 RESID 10 (I): CA 66.319 66.319 64.844 1.475 RESID 10 (I): H 8.149 8.149 8.069 0.080 RESID 11 (L): N 119.842 119.842 120.183 -0.341 RESID 11 (L): HA 3.692 3.692 4.253 -0.561 RESID 11 (L): CA 58.911 58.911 58.038 0.873 RESID 11 (L): H 7.847 7.847 8.062 -0.215 RESID 12 (I): N 123.069 123.069 119.720 3.349 RESID 12 (I): HA 3.519 3.519 3.649 -0.130 RESID 12 (I): CA 65.243 65.243 65.510 -0.267 RESID 12 (I): H 8.323 8.323 7.535 0.788 RESID 13 (R): N 124.216 124.216 119.171 5.045 RESID 13 (R): HA 3.619 3.619 3.915 -0.296 RESID 13 (R): CA 57.717 57.717 59.266 -1.549 RESID 13 (R): H 7.796 7.796 7.859 -0.063 RESID 14 (L): N 118.657 118.657 120.297 -1.640 RESID 14 (L): HA 4.371 4.371 3.771 0.600 RESID 14 (L): CA 56.641 56.641 58.874 -2.233 RESID 14 (L): H 8.450 8.450 8.206 0.244 RESID 15 (S): N 116.873 116.873 115.196 1.677 RESID 15 (S): HA 3.949 3.949 3.686 0.263 RESID 15 (S): CA 61.540 61.540 60.292 1.248 RESID 15 (S): H 7.864 7.864 7.514 0.350 RESID 16 (N): N 118.994 118.994 115.949 3.045 RESID 16 (N): HA 4.491 4.491 4.457 0.034 RESID 16 (N): CA 55.626 55.626 55.082 0.544 RESID 16 (N): H 7.804 7.804 8.385 -0.581 RESID 17 (R): N 117.557 117.557 119.745 -2.188 RESID 17 (R): HA 4.297 4.297 4.121 0.176 RESID 17 (R): CA 54.610 54.610 59.266 -4.656 RESID 17 (R): H 8.343 8.343 8.100 0.243 RESID 18 (G): N 110.623 110.623 107.966 2.657 RESID 18 (G): CA 44.455 44.455 47.472 -3.018 RESID 18 (G): H 7.303 7.303 7.704 -0.401 RESID 19 (C): N 117.667 117.667 114.839 2.828 RESID 19 (C): HA 4.902 4.902 4.673 0.229 RESID 19 (C): CA 58.254 58.254 58.425 -0.171 RESID 19 (C): H 7.950 7.950 7.871 0.079 RESID 20 (Q): N 121.882 121.882 120.143 1.739 RESID 20 (Q): HA 5.104 5.104 4.028 1.076 RESID 20 (Q): CA 53.714 53.714 56.310 -2.596 RESID 20 (Q): H 8.615 8.615 8.405 0.210 RESID 21 (T): N 116.183 116.183 116.474 -0.291 RESID 21 (T): HA 4.847 4.847 5.120 -0.273 RESID 21 (T): CA 60.763 60.763 60.646 0.117 RESID 21 (T): H 9.557 9.557 7.419 2.138 RESID 22 (L): N 123.325 123.325 126.386 -3.061 RESID 22 (L): HA 3.777 3.777 5.275 -1.498 RESID 22 (L): CA 59.270 59.270 52.579 6.691 RESID 22 (L): H 9.257 9.257 8.719 0.538 RESID 23 (E): N 120.097 120.097 117.989 2.108 RESID 23 (E): HA 3.923 3.923 4.480 -0.557 RESID 23 (E): CA 61.241 61.241 55.175 6.066 RESID 23 (E): H 9.030 9.030 9.312 -0.282 RESID 24 (E): N 122.438 122.438 122.517 -0.079 RESID 24 (E): HA 3.912 3.912 3.977 -0.065 RESID 24 (E): CA 59.270 59.270 60.209 -0.939 RESID 24 (E): H 7.734 7.734 9.280 -1.546 RESID 25 (L): N 123.263 123.263 118.672 4.591 RESID 25 (L): HA 4.132 4.132 4.169 -0.037 RESID 25 (L): CA 58.314 58.314 57.899 0.415 RESID 25 (L): H 8.350 8.350 8.277 0.073 RESID 26 (E): N 129.504 129.504 120.338 9.166 RESID 26 (E): HA 3.601 3.601 4.112 -0.511 RESID 26 (E): CA 60.942 60.942 59.094 1.848 RESID 26 (E): H 9.362 9.362 7.990 1.372 RESID 27 (E): N 121.392 121.392 118.150 3.242 RESID 27 (E): HA 3.857 3.857 4.113 -0.256 RESID 27 (E): CA 59.389 59.389 59.252 0.137 RESID 27 (E): H 7.741 7.741 8.640 -0.899 RESID 28 (F): N 117.204 117.204 120.513 -3.309 RESID 28 (F): HA 4.297 4.297 4.127 0.170 RESID 28 (F): CA 60.823 60.823 61.382 -0.559 RESID 28 (F): H 7.392 7.392 8.280 -0.888 RESID 29 (T): N 107.601 107.601 113.885 -6.284 RESID 29 (T): HA 3.472 3.472 4.052 -0.580 RESID 29 (T): CA 63.989 63.989 64.711 -0.722 RESID 29 (T): H 8.220 8.220 7.706 0.514 RESID 30 (Q): N 116.862 116.862 119.139 -2.277 RESID 30 (Q): HA 3.729 3.729 4.172 -0.443 RESID 30 (Q): CA 57.478 57.478 58.752 -1.274 RESID 30 (Q): H 7.974 7.974 7.829 0.145 RESID 31 (A): N 122.778 122.778 121.836 0.942 RESID 31 (A): HA 4.213 4.213 4.074 0.139 RESID 31 (A): CA 51.265 51.265 55.231 -3.966 RESID 31 (A): H 7.384 7.384 7.965 -0.581 RESID 32 (K): N 121.107 121.107 116.762 4.345 RESID 32 (K): HA 4.059 4.059 3.969 0.090 RESID 32 (K): CA 56.283 56.283 57.012 -0.729 RESID 32 (K): H 8.194 8.194 7.867 0.327 RESID 33 (R): N 126.754 126.754 118.159 8.595 RESID 33 (R): HA 4.269 4.269 4.631 -0.362 RESID 33 (R): CA 61.002 61.002 55.580 5.422 RESID 33 (R): H 8.690 8.690 7.709 0.981 RESID 34 (E): N 117.537 117.537 119.493 -1.956 RESID 34 (E): HA 3.857 3.857 4.286 -0.429 RESID 34 (E): CA 60.619 60.619 56.456 4.163 RESID 34 (E): H 9.236 9.236 8.487 0.749 RESID 35 (V): N 121.054 121.054 123.088 -2.034 RESID 35 (V): HA 3.674 3.674 3.708 -0.034 RESID 35 (V): CA 65.064 65.064 66.440 -1.376 RESID 35 (V): H 6.681 6.681 8.834 -2.153 RESID 36 (L): N 126.417 126.417 121.708 4.709 RESID 36 (L): HA 3.619 3.619 4.121 -0.502 RESID 36 (L): CA 58.792 58.792 57.944 0.848 RESID 36 (L): H 8.140 8.140 8.514 -0.374 RESID 37 (L): N 120.272 120.272 116.627 3.645 RESID 37 (L): HA 3.766 3.766 4.069 -0.303 RESID 37 (L): CA 58.911 58.911 57.553 1.358 RESID 37 (L): H 8.492 8.492 7.943 0.549 RESID 38 (V): N 122.614 122.614 120.329 2.285 RESID 38 (V): HA 3.601 3.601 3.808 -0.207 RESID 38 (V): CA 66.916 66.916 65.121 1.795 RESID 38 (V): H 7.508 7.508 7.799 -0.291 RESID 39 (T): N 120.141 120.141 112.244 7.897 RESID 39 (T): HA 3.678 3.678 3.847 -0.169 RESID 39 (T): CA 67.812 67.812 65.070 2.742 RESID 39 (T): H 7.626 7.626 7.853 -0.227 RESID 40 (L): N 123.404 123.404 120.910 2.494 RESID 40 (L): HA 3.629 3.629 3.779 -0.150 RESID 40 (L): CA 58.433 58.433 59.638 -1.204 RESID 40 (L): H 8.644 8.644 7.953 0.691 RESID 41 (T): N 119.278 119.278 113.857 5.421 RESID 41 (T): HA 3.839 3.839 4.090 -0.251 RESID 41 (T): CA 67.573 67.573 65.605 1.968 RESID 41 (T): H 8.169 8.169 7.696 0.473 RESID 42 (R): N 124.625 124.625 121.756 2.869 RESID 42 (R): HA 4.004 4.004 3.906 0.098 RESID 42 (R): CA 59.867 59.867 59.240 0.627 RESID 42 (R): H 7.748 7.748 8.537 -0.789 RESID 43 (L): N 120.115 120.115 122.311 -2.196 RESID 43 (L): HA 3.894 3.894 4.118 -0.224 RESID 43 (L): CA 58.135 58.135 60.403 -2.268 RESID 43 (L): H 7.963 7.963 8.256 -0.293 RESID 44 (H): N 123.297 123.297 120.423 2.874 RESID 44 (H): HA 4.407 4.407 4.295 0.112 RESID 44 (H): CA 59.688 59.688 59.644 0.044 RESID 44 (H): H 8.454 8.454 7.841 0.613 RESID 45 (Q): N 124.648 124.648 117.851 6.797 RESID 45 (Q): HA 3.821 3.821 3.967 -0.146 RESID 45 (Q): CA 59.270 59.270 58.928 0.342 RESID 45 (Q): H 8.626 8.626 8.309 0.317 RESID 46 (R): N 117.047 117.047 120.609 -3.562 RESID 46 (R): HA 4.169 4.169 4.512 -0.343 RESID 46 (R): CA 56.641 56.641 59.278 -2.637 RESID 46 (R): H 7.628 7.628 8.186 -0.558 RESID 47 (G): N 109.401 109.401 108.187 1.214 RESID 47 (G): CA 46.128 46.128 47.349 -1.221 RESID 47 (G): H 7.763 7.763 8.465 -0.702 RESID 48 (V): N 118.932 118.932 116.551 2.381 RESID 48 (V): HA 3.801 3.801 4.123 -0.322 RESID 48 (V): CA 64.168 64.168 62.295 1.873 RESID 48 (V): H 7.787 7.787 7.672 0.115 RESID 49 (I): N 110.494 110.494 118.566 -8.072 RESID 49 (I): HA 5.214 5.214 3.866 1.348 RESID 49 (I): CA 58.075 58.075 61.967 -3.892 RESID 49 (I): H 6.766 6.766 7.595 -0.829 RESID 50 (Y): N 120.330 120.330 118.584 1.746 RESID 50 (Y): HA 4.884 4.884 4.618 0.266 RESID 50 (Y): CA 55.805 55.805 59.350 -3.545 RESID 50 (Y): H 9.025 9.025 8.301 0.724 RESID 51 (R): N 120.608 120.608 113.159 7.449 RESID 51 (R): HA 4.957 4.957 5.428 -0.471 RESID 51 (R): CA 53.834 53.834 53.322 0.512 RESID 51 (R): H 8.511 8.511 7.529 0.982 RESID 52 (K): N 121.992 121.992 115.982 6.010 RESID 52 (K): HA 4.371 4.371 4.950 -0.579 RESID 52 (K): CA 55.626 55.626 54.319 1.307 RESID 52 (K): H 8.324 8.324 8.765 -0.441 RESID 53 (W): N 121.803 121.803 123.543 -1.740 RESID 53 (W): HA 4.996 4.996 5.248 -0.252 RESID 53 (W): CA 56.462 56.462 55.752 0.710 RESID 53 (W): H 8.457 8.457 8.254 0.203 RESID 54 (R): N 127.059 127.059 127.243 -0.184 RESID 54 (R): HA 4.462 4.462 4.691 -0.229 RESID 54 (R): CA 55.088 55.088 55.057 0.031 RESID 54 (R): H 9.555 9.555 8.741 0.814 RESID 55 (H): N 127.930 127.930 121.226 6.704 RESID 55 (H): HA 5.089 5.089 4.982 0.107 RESID 55 (H): CA 55.984 55.984 56.431 -0.447 RESID 55 (H): H 9.019 9.019 8.791 0.228 RESID 56 (F): N 125.912 125.912 123.656 2.256 RESID 56 (F): HA 4.627 4.627 5.045 -0.418 RESID 56 (F): CA 58.195 58.195 56.726 1.469 RESID 56 (F): H 8.707 8.707 9.050 -0.343 RESID 57 (S): N 124.434 124.434 123.715 0.719 RESID 57 (S): HA 3.727 3.727 4.543 -0.816 RESID 57 (S): CA 58.433 58.433 59.867 -1.433 RESID 57 (S): H 8.829 8.829 8.885 -0.056 RESID 58 (G): N 108.465 108.465 115.745 -7.280 RESID 58 (G): CA 45.769 45.769 45.386 0.383 RESID 58 (G): H 8.456 8.456 8.388 0.068 RESID 59 (R): N 122.424 122.424 127.122 -4.698 RESID 59 (R): HA 4.381 4.381 3.747 0.634 RESID 59 (R): CA 54.849 54.849 56.364 -1.516 RESID 59 (R): H 7.803 7.803 8.884 -1.081 RESID 60 (K): N 121.613 121.613 116.939 4.674 RESID 60 (K): HA 5.041 5.041 4.047 0.994 RESID 60 (K): CA 55.122 55.122 56.052 -0.930 RESID 60 (K): H 7.912 7.912 7.921 -0.009 RESID 61 (Y): N 122.435 122.435 120.626 1.809 RESID 61 (Y): HA 4.902 4.902 4.666 0.236 RESID 61 (Y): CA 56.522 56.522 55.642 0.880 RESID 61 (Y): H 8.883 8.883 7.724 1.159 RESID 62 (R): N 127.580 127.580 124.312 3.268 RESID 62 (R): HA 3.766 3.766 4.803 -1.037 RESID 62 (R): CA 56.402 56.402 56.105 0.297 RESID 62 (R): H 9.197 9.197 8.407 0.790 RESID 63 (E): N 124.048 124.048 123.280 0.768 RESID 63 (E): HA 4.426 4.426 4.605 -0.179 RESID 63 (E): CA 53.834 53.834 54.806 -0.972 RESID 63 (E): H 8.525 8.525 9.296 -0.771 RESID 64 (Y): N 121.860 121.860 121.700 0.160 RESID 64 (Y): HA 4.536 4.536 4.131 0.405 RESID 64 (Y): CA 57.358 57.358 58.192 -0.834 RESID 64 (Y): H 8.578 8.578 8.683 -0.105 RESID 65 (C): N 119.180 119.180 121.299 -2.119 RESID 65 (C): HA 4.756 4.756 4.703 0.053 RESID 65 (C): CA 53.177 53.177 57.538 -4.362 RESID 65 (C): H 8.313 8.313 8.330 -0.017 RESID 66 (L): N 125.298 125.298 121.490 3.808 RESID 66 (L): HA 4.151 4.151 4.811 -0.660 RESID 66 (L): CA 55.805 55.805 53.830 1.975 RESID 66 (L): H 8.917 8.917 9.050 -0.133 RESID 67 (K): N 126.834 126.834 122.998 3.836 RESID 67 (K): HA 4.169 4.169 5.021 -0.852 RESID 67 (K): CA 57.478 57.478 53.129 4.349 RESID 67 (K): H 7.966 7.966 8.881 -0.915 RESID 68 (H): N 122.718 122.718 125.663 -2.945 RESID 68 (H): HA 4.583 4.583 4.711 -0.128 RESID 68 (H): CA 55.566 55.566 55.975 -0.409 RESID 68 (H): H 8.648 8.648 8.416 0.232 RESID 69 (R): N 125.371 125.371 124.706 0.665 RESID 69 (R): HA 4.093 4.093 4.355 -0.262 RESID 69 (R): CA 56.940 56.940 58.579 -1.639 RESID 69 (R): H 8.334 8.334 8.665 -0.331 RESID 70 (D): N 123.332 123.332 119.413 3.919 RESID 70 (D): HA 4.427 4.427 4.730 -0.303 RESID 70 (D): CA 54.908 54.908 52.363 2.545 RESID 70 (D): H 8.400 8.400 8.037 0.363 RESID 71 (E): N 123.365 123.365 127.767 -4.402 RESID 71 (E): HA 4.077 4.077 3.910 0.167 RESID 71 (E): CA 57.484 57.484 57.569 -0.085 RESID 71 (E): H 8.300 8.300 8.892 -0.592 RESID 72 (L): N 123.444 123.444 127.880 -4.436 RESID 72 (L): HA 4.114 4.114 3.861 0.253 RESID 72 (L): CA 55.865 55.865 58.330 -2.465 RESID 72 (L): H 8.038 8.038 8.446 -0.408 RESID 73 (A): N 125.204 125.204 123.645 1.559 RESID 73 (A): HA 4.041 4.041 3.957 0.084 RESID 73 (A): CA 53.475 53.475 55.390 -1.915 RESID 73 (A): H 7.890 7.890 8.305 -0.415 RESID 74 (D): N 120.369 120.369 117.934 2.435 RESID 74 (D): HA 4.407 4.407 4.361 0.046 RESID 74 (D): CA 54.790 54.790 56.217 -1.427 RESID 74 (D): H 7.980 7.980 8.027 -0.047 RESID 75 (L): N 123.629 123.629 120.416 3.213 RESID 75 (L): HA 3.978 3.978 3.703 0.275 RESID 75 (L): CA 56.343 56.343 57.575 -1.232 RESID 75 (L): H 7.902 7.902 8.150 -0.248 RESID 76 (E): N 120.501 120.501 118.686 1.815 RESID 76 (E): HA 3.949 3.949 4.070 -0.121 RESID 76 (E): CA 57.239 57.239 58.936 -1.697 RESID 76 (E): H 7.994 7.994 7.913 0.081 RESID 77 (H): N 119.010 119.010 117.954 1.056 RESID 77 (H): HA 4.399 4.399 4.310 0.089 RESID 77 (H): CA 56.044 56.044 58.578 -2.534 RESID 77 (H): H 7.959 7.959 7.838 0.121 N HA C CA CB H RESID 5 (S): 8.264 0.037 ----- -1.789 ----- 0.630 RESID 6 (L): 5.272 -0.696 ----- 4.752 ----- 1.233 RESID 7 (T): -0.069 -1.007 ----- 6.937 ----- -0.897 RESID 8 (Q): 1.925 -0.407 ----- 0.854 ----- -1.333 RESID 9 (L): 3.057 -0.139 ----- 0.408 ----- 0.797 RESID 10 (I): -2.872 -0.663 ----- 1.475 ----- 0.080 RESID 11 (L): -0.341 -0.561 ----- 0.873 ----- -0.215 RESID 12 (I): 3.349 -0.130 ----- -0.267 ----- 0.788 RESID 13 (R): 5.045 -0.296 ----- -1.549 ----- -0.063 RESID 14 (L): -1.640 0.600 ----- -2.233 ----- 0.244 RESID 15 (S): 1.677 0.263 ----- 1.248 ----- 0.350 RESID 16 (N): 3.045 0.034 ----- 0.544 ----- -0.581 RESID 17 (R): -2.188 0.176 ----- -4.656 ----- 0.243 RESID 18 (G): 2.657 ----- ----- -3.018 ----- -0.401 RESID 19 (C): 2.828 0.229 ----- -0.171 ----- 0.079 RESID 20 (Q): 1.739 1.076 ----- -2.596 ----- 0.210 RESID 21 (T): -0.291 -0.273 ----- 0.117 ----- 2.138 RESID 22 (L): -3.061 -1.498 ----- 6.691 ----- 0.538 RESID 23 (E): 2.108 -0.557 ----- 6.066 ----- -0.282 RESID 24 (E): -0.079 -0.065 ----- -0.939 ----- -1.546 RESID 25 (L): 4.591 -0.037 ----- 0.415 ----- 0.073 RESID 26 (E): 9.166 -0.511 ----- 1.848 ----- 1.372 RESID 27 (E): 3.242 -0.256 ----- 0.137 ----- -0.899 RESID 28 (F): -3.309 0.170 ----- -0.559 ----- -0.888 RESID 29 (T): -6.284 -0.580 ----- -0.722 ----- 0.514 RESID 30 (Q): -2.277 -0.443 ----- -1.274 ----- 0.145 RESID 31 (A): 0.942 0.139 ----- -3.966 ----- -0.581 RESID 32 (K): 4.345 0.090 ----- -0.729 ----- 0.327 RESID 33 (R): 8.595 -0.362 ----- 5.422 ----- 0.981 RESID 34 (E): -1.956 -0.429 ----- 4.163 ----- 0.749 RESID 35 (V): -2.034 -0.034 ----- -1.376 ----- -2.153 RESID 36 (L): 4.709 -0.502 ----- 0.848 ----- -0.374 RESID 37 (L): 3.645 -0.303 ----- 1.358 ----- 0.549 RESID 38 (V): 2.285 -0.207 ----- 1.795 ----- -0.291 RESID 39 (T): 7.897 -0.169 ----- 2.742 ----- -0.227 RESID 40 (L): 2.494 -0.150 ----- -1.204 ----- 0.691 RESID 41 (T): 5.421 -0.251 ----- 1.968 ----- 0.473 RESID 42 (R): 2.869 0.098 ----- 0.627 ----- -0.789 RESID 43 (L): -2.196 -0.224 ----- -2.268 ----- -0.293 RESID 44 (H): 2.874 0.112 ----- 0.044 ----- 0.613 RESID 45 (Q): 6.797 -0.146 ----- 0.342 ----- 0.317 RESID 46 (R): -3.562 -0.343 ----- -2.637 ----- -0.558 RESID 47 (G): 1.214 ----- ----- -1.221 ----- -0.702 RESID 48 (V): 2.381 -0.322 ----- 1.873 ----- 0.115 RESID 49 (I): -8.072 1.348 ----- -3.892 ----- -0.829 RESID 50 (Y): 1.746 0.266 ----- -3.545 ----- 0.724 RESID 51 (R): 7.449 -0.471 ----- 0.512 ----- 0.982 RESID 52 (K): 6.010 -0.579 ----- 1.307 ----- -0.441 RESID 53 (W): -1.740 -0.252 ----- 0.710 ----- 0.203 RESID 54 (R): -0.184 -0.229 ----- 0.031 ----- 0.814 RESID 55 (H): 6.704 0.107 ----- -0.447 ----- 0.228 RESID 56 (F): 2.256 -0.418 ----- 1.469 ----- -0.343 RESID 57 (S): 0.719 -0.816 ----- -1.433 ----- -0.056 RESID 58 (G): -7.280 ----- ----- 0.383 ----- 0.068 RESID 59 (R): -4.698 0.634 ----- -1.516 ----- -1.081 RESID 60 (K): 4.674 0.994 ----- -0.930 ----- -0.009 RESID 61 (Y): 1.809 0.236 ----- 0.880 ----- 1.159 RESID 62 (R): 3.268 -1.037 ----- 0.297 ----- 0.790 RESID 63 (E): 0.768 -0.179 ----- -0.972 ----- -0.771 RESID 64 (Y): 0.160 0.405 ----- -0.834 ----- -0.105 RESID 65 (C): -2.119 0.053 ----- -4.362 ----- -0.017 RESID 66 (L): 3.808 -0.660 ----- 1.975 ----- -0.133 RESID 67 (K): 3.836 -0.852 ----- 4.349 ----- -0.915 RESID 68 (H): -2.945 -0.128 ----- -0.409 ----- 0.232 RESID 69 (R): 0.665 -0.262 ----- -1.639 ----- -0.331 RESID 70 (D): 3.919 -0.303 ----- 2.545 ----- 0.363 RESID 71 (E): -4.402 0.167 ----- -0.085 ----- -0.592 RESID 72 (L): -4.436 0.253 ----- -2.465 ----- -0.408 RESID 73 (A): 1.559 0.084 ----- -1.915 ----- -0.415 RESID 74 (D): 2.435 0.046 ----- -1.427 ----- -0.047 RESID 75 (L): 3.213 0.275 ----- -1.232 ----- -0.248 RESID 76 (E): 1.815 -0.121 ----- -1.697 ----- 0.081 RESID 77 (H): 1.056 0.089 ----- -2.534 ----- 0.121 DATA CS_STAT_INFO N RMS: 3.968 ppm Count: 74 Average Difference: -1.462 +/- 3.714 ppm DATA CS_STAT_INFO HA RMS: 0.476 ppm Count: 77 Average Difference: 0.131 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.421 ppm Count: 74 Average Difference: -0.016 +/- 2.437 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 74 Average Difference: 0.005 +/- 0.711 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 121.961 3.453 RESID 4 (L): HA 4.352 4.352 4.130 0.222 RESID 4 (L): CA 54.670 54.670 56.892 -2.222 RESID 4 (L): H 7.844 7.844 8.186 -0.342 RESID 5 (S): N 120.078 120.078 111.693 8.385 RESID 5 (S): HA 4.279 4.279 4.254 0.025 RESID 5 (S): CA 57.119 57.119 58.599 -1.480 RESID 5 (S): H 8.615 8.615 7.985 0.630 RESID 6 (L): N 124.468 124.468 119.966 4.502 RESID 6 (L): HA 3.923 3.923 4.615 -0.692 RESID 6 (L): CA 58.493 58.493 53.931 4.562 RESID 6 (L): H 8.719 8.719 7.320 1.399 RESID 7 (T): N 115.018 115.018 115.505 -0.487 RESID 7 (T): HA 3.344 3.344 4.358 -1.014 RESID 7 (T): CA 68.469 68.469 61.199 7.270 RESID 7 (T): H 7.986 7.986 8.857 -0.871 RESID 8 (Q): N 120.628 120.628 119.745 0.883 RESID 8 (Q): HA 3.729 3.729 4.152 -0.423 RESID 8 (Q): CA 59.628 59.628 59.112 0.516 RESID 8 (Q): H 7.398 7.398 8.818 -1.420 RESID 9 (L): N 121.103 121.103 117.762 3.341 RESID 9 (L): HA 3.959 3.959 4.141 -0.182 RESID 9 (L): CA 58.553 58.553 57.810 0.743 RESID 9 (L): H 8.324 8.324 7.595 0.729 RESID 10 (I): N 119.788 119.788 122.788 -3.000 RESID 10 (I): HA 3.226 3.226 3.921 -0.695 RESID 10 (I): CA 66.319 66.319 64.621 1.698 RESID 10 (I): H 8.149 8.149 7.933 0.216 RESID 11 (L): N 119.842 119.842 120.222 -0.380 RESID 11 (L): HA 3.692 3.692 4.192 -0.500 RESID 11 (L): CA 58.911 58.911 58.319 0.592 RESID 11 (L): H 7.847 7.847 8.333 -0.486 RESID 12 (I): N 123.069 123.069 118.726 4.343 RESID 12 (I): HA 3.519 3.519 3.685 -0.166 RESID 12 (I): CA 65.243 65.243 65.464 -0.221 RESID 12 (I): H 8.323 8.323 7.354 0.969 RESID 13 (R): N 124.216 124.216 119.256 4.960 RESID 13 (R): HA 3.619 3.619 3.973 -0.354 RESID 13 (R): CA 57.717 57.717 59.232 -1.515 RESID 13 (R): H 7.796 7.796 8.012 -0.216 RESID 14 (L): N 118.657 118.657 119.833 -1.176 RESID 14 (L): HA 4.371 4.371 3.887 0.484 RESID 14 (L): CA 56.641 56.641 58.611 -1.970 RESID 14 (L): H 8.450 8.450 8.368 0.082 RESID 15 (S): N 116.873 116.873 115.585 1.288 RESID 15 (S): HA 3.949 3.949 3.782 0.167 RESID 15 (S): CA 61.540 61.540 60.276 1.264 RESID 15 (S): H 7.864 7.864 7.564 0.300 RESID 16 (N): N 118.994 118.994 116.995 1.999 RESID 16 (N): HA 4.491 4.491 4.857 -0.366 RESID 16 (N): CA 55.626 55.626 55.406 0.220 RESID 16 (N): H 7.804 7.804 8.399 -0.595 RESID 17 (R): N 117.557 117.557 119.600 -2.043 RESID 17 (R): HA 4.297 4.297 3.947 0.350 RESID 17 (R): CA 54.610 54.610 59.595 -4.985 RESID 17 (R): H 8.343 8.343 7.971 0.372 RESID 18 (G): N 110.623 110.623 109.257 1.366 RESID 18 (G): CA 44.455 44.455 47.117 -2.662 RESID 18 (G): H 7.303 7.303 7.589 -0.286 RESID 19 (C): N 117.667 117.667 117.895 -0.228 RESID 19 (C): HA 4.902 4.902 4.731 0.171 RESID 19 (C): CA 58.254 58.254 57.381 0.873 RESID 19 (C): H 7.950 7.950 8.123 -0.173 RESID 20 (Q): N 121.882 121.882 123.767 -1.885 RESID 20 (Q): HA 5.104 5.104 4.155 0.949 RESID 20 (Q): CA 53.714 53.714 57.671 -3.957 RESID 20 (Q): H 8.615 8.615 8.803 -0.188 RESID 21 (T): N 116.183 116.183 114.237 1.946 RESID 21 (T): HA 4.847 4.847 4.742 0.105 RESID 21 (T): CA 60.763 60.763 61.010 -0.247 RESID 21 (T): H 9.557 9.557 7.840 1.717 RESID 22 (L): N 123.325 123.325 126.356 -3.031 RESID 22 (L): HA 3.777 3.777 4.877 -1.100 RESID 22 (L): CA 59.270 59.270 52.726 6.544 RESID 22 (L): H 9.257 9.257 8.739 0.518 RESID 23 (E): N 120.097 120.097 117.932 2.165 RESID 23 (E): HA 3.923 3.923 4.469 -0.546 RESID 23 (E): CA 61.241 61.241 54.624 6.617 RESID 23 (E): H 9.030 9.030 9.329 -0.299 RESID 24 (E): N 122.438 122.438 122.306 0.132 RESID 24 (E): HA 3.912 3.912 4.053 -0.141 RESID 24 (E): CA 59.270 59.270 60.224 -0.954 RESID 24 (E): H 7.734 7.734 9.204 -1.470 RESID 25 (L): N 123.263 123.263 118.911 4.352 RESID 25 (L): HA 4.132 4.132 4.127 0.005 RESID 25 (L): CA 58.314 58.314 58.035 0.279 RESID 25 (L): H 8.350 8.350 8.285 0.065 RESID 26 (E): N 129.504 129.504 120.345 9.159 RESID 26 (E): HA 3.601 3.601 4.076 -0.475 RESID 26 (E): CA 60.942 60.942 59.208 1.734 RESID 26 (E): H 9.362 9.362 7.726 1.636 RESID 27 (E): N 121.392 121.392 118.274 3.118 RESID 27 (E): HA 3.857 3.857 4.030 -0.173 RESID 27 (E): CA 59.389 59.389 59.496 -0.107 RESID 27 (E): H 7.741 7.741 8.566 -0.825 RESID 28 (F): N 117.204 117.204 120.348 -3.144 RESID 28 (F): HA 4.297 4.297 4.043 0.254 RESID 28 (F): CA 60.823 60.823 61.638 -0.815 RESID 28 (F): H 7.392 7.392 8.394 -1.002 RESID 29 (T): N 107.601 107.601 113.671 -6.070 RESID 29 (T): HA 3.472 3.472 4.040 -0.568 RESID 29 (T): CA 63.989 63.989 64.871 -0.882 RESID 29 (T): H 8.220 8.220 7.858 0.362 RESID 30 (Q): N 116.862 116.862 118.824 -1.962 RESID 30 (Q): HA 3.729 3.729 4.150 -0.421 RESID 30 (Q): CA 57.478 57.478 58.326 -0.848 RESID 30 (Q): H 7.974 7.974 7.863 0.111 RESID 31 (A): N 122.778 122.778 120.639 2.139 RESID 31 (A): HA 4.213 4.213 4.099 0.114 RESID 31 (A): CA 51.265 51.265 55.401 -4.136 RESID 31 (A): H 7.384 7.384 8.136 -0.752 RESID 32 (K): N 121.107 121.107 116.832 4.275 RESID 32 (K): HA 4.059 4.059 3.888 0.171 RESID 32 (K): CA 56.283 56.283 57.284 -1.001 RESID 32 (K): H 8.194 8.194 8.048 0.146 RESID 33 (R): N 126.754 126.754 118.876 7.878 RESID 33 (R): HA 4.269 4.269 4.635 -0.366 RESID 33 (R): CA 61.002 61.002 54.917 6.085 RESID 33 (R): H 8.690 8.690 7.819 0.871 RESID 34 (E): N 117.537 117.537 121.779 -4.242 RESID 34 (E): HA 3.857 3.857 4.179 -0.322 RESID 34 (E): CA 60.619 60.619 56.793 3.826 RESID 34 (E): H 9.236 9.236 8.563 0.673 RESID 35 (V): N 121.054 121.054 125.747 -4.693 RESID 35 (V): HA 3.674 3.674 3.703 -0.029 RESID 35 (V): CA 65.064 65.064 66.287 -1.223 RESID 35 (V): H 6.681 6.681 8.762 -2.081 RESID 36 (L): N 126.417 126.417 121.351 5.066 RESID 36 (L): HA 3.619 3.619 4.115 -0.496 RESID 36 (L): CA 58.792 58.792 57.894 0.898 RESID 36 (L): H 8.140 8.140 8.483 -0.343 RESID 37 (L): N 120.272 120.272 120.585 -0.313 RESID 37 (L): HA 3.766 3.766 3.911 -0.145 RESID 37 (L): CA 58.911 58.911 57.984 0.927 RESID 37 (L): H 8.492 8.492 7.941 0.551 RESID 38 (V): N 122.614 122.614 120.273 2.341 RESID 38 (V): HA 3.601 3.601 3.727 -0.126 RESID 38 (V): CA 66.916 66.916 65.582 1.334 RESID 38 (V): H 7.508 7.508 8.267 -0.759 RESID 39 (T): N 120.141 120.141 112.030 8.111 RESID 39 (T): HA 3.678 3.678 3.783 -0.105 RESID 39 (T): CA 67.812 67.812 65.329 2.483 RESID 39 (T): H 7.626 7.626 7.783 -0.157 RESID 40 (L): N 123.404 123.404 121.479 1.925 RESID 40 (L): HA 3.629 3.629 3.773 -0.144 RESID 40 (L): CA 58.433 58.433 59.714 -1.280 RESID 40 (L): H 8.644 8.644 8.359 0.285 RESID 41 (T): N 119.278 119.278 116.872 2.406 RESID 41 (T): HA 3.839 3.839 4.010 -0.171 RESID 41 (T): CA 67.573 67.573 67.299 0.273 RESID 41 (T): H 8.169 8.169 7.866 0.303 RESID 42 (R): N 124.625 124.625 120.790 3.835 RESID 42 (R): HA 4.004 4.004 3.855 0.149 RESID 42 (R): CA 59.867 59.867 59.321 0.546 RESID 42 (R): H 7.748 7.748 8.351 -0.603 RESID 43 (L): N 120.115 120.115 122.392 -2.277 RESID 43 (L): HA 3.894 3.894 4.155 -0.261 RESID 43 (L): CA 58.135 58.135 60.394 -2.259 RESID 43 (L): H 7.963 7.963 8.313 -0.350 RESID 44 (H): N 123.297 123.297 120.590 2.707 RESID 44 (H): HA 4.407 4.407 4.318 0.089 RESID 44 (H): CA 59.688 59.688 59.698 -0.010 RESID 44 (H): H 8.454 8.454 8.081 0.373 RESID 45 (Q): N 124.648 124.648 118.233 6.415 RESID 45 (Q): HA 3.821 3.821 4.014 -0.193 RESID 45 (Q): CA 59.270 59.270 58.898 0.372 RESID 45 (Q): H 8.626 8.626 8.385 0.241 RESID 46 (R): N 117.047 117.047 120.553 -3.506 RESID 46 (R): HA 4.169 4.169 4.500 -0.331 RESID 46 (R): CA 56.641 56.641 59.037 -2.396 RESID 46 (R): H 7.628 7.628 8.335 -0.707 RESID 47 (G): N 109.401 109.401 106.988 2.413 RESID 47 (G): CA 46.128 46.128 46.948 -0.820 RESID 47 (G): H 7.763 7.763 8.350 -0.587 RESID 48 (V): N 118.932 118.932 119.251 -0.319 RESID 48 (V): HA 3.801 3.801 3.992 -0.191 RESID 48 (V): CA 64.168 64.168 62.497 1.671 RESID 48 (V): H 7.787 7.787 7.883 -0.096 RESID 49 (I): N 110.494 110.494 117.043 -6.549 RESID 49 (I): HA 5.214 5.214 3.857 1.357 RESID 49 (I): CA 58.075 58.075 61.060 -2.985 RESID 49 (I): H 6.766 6.766 7.780 -1.014 RESID 50 (Y): N 120.330 120.330 120.675 -0.345 RESID 50 (Y): HA 4.884 4.884 4.737 0.147 RESID 50 (Y): CA 55.805 55.805 59.653 -3.848 RESID 50 (Y): H 9.025 9.025 8.634 0.391 RESID 51 (R): N 120.608 120.608 113.222 7.386 RESID 51 (R): HA 4.957 4.957 5.441 -0.484 RESID 51 (R): CA 53.834 53.834 53.392 0.442 RESID 51 (R): H 8.511 8.511 7.505 1.006 RESID 52 (K): N 121.992 121.992 118.238 3.754 RESID 52 (K): HA 4.371 4.371 5.012 -0.641 RESID 52 (K): CA 55.626 55.626 53.898 1.728 RESID 52 (K): H 8.324 8.324 8.925 -0.601 RESID 53 (W): N 121.803 121.803 122.976 -1.173 RESID 53 (W): HA 4.996 4.996 4.721 0.275 RESID 53 (W): CA 56.462 56.462 56.268 0.194 RESID 53 (W): H 8.457 8.457 8.522 -0.065 RESID 54 (R): N 127.059 127.059 125.555 1.504 RESID 54 (R): HA 4.462 4.462 4.663 -0.201 RESID 54 (R): CA 55.088 55.088 54.567 0.521 RESID 54 (R): H 9.555 9.555 8.408 1.147 RESID 55 (H): N 127.930 127.930 124.993 2.937 RESID 55 (H): HA 5.089 5.089 4.944 0.145 RESID 55 (H): CA 55.984 55.984 55.946 0.038 RESID 55 (H): H 9.019 9.019 9.125 -0.106 RESID 56 (F): N 125.912 125.912 125.043 0.869 RESID 56 (F): HA 4.627 4.627 4.994 -0.367 RESID 56 (F): CA 58.195 58.195 56.245 1.950 RESID 56 (F): H 8.707 8.707 8.753 -0.046 RESID 57 (S): N 124.434 124.434 123.099 1.335 RESID 57 (S): HA 3.727 3.727 4.375 -0.648 RESID 57 (S): CA 58.433 58.433 59.922 -1.489 RESID 57 (S): H 8.829 8.829 8.879 -0.050 RESID 58 (G): N 108.465 108.465 115.813 -7.348 RESID 58 (G): CA 45.769 45.769 45.378 0.391 RESID 58 (G): H 8.456 8.456 8.351 0.105 RESID 59 (R): N 122.424 122.424 127.122 -4.698 RESID 59 (R): HA 4.381 4.381 3.758 0.623 RESID 59 (R): CA 54.849 54.849 56.396 -1.547 RESID 59 (R): H 7.803 7.803 8.914 -1.111 RESID 60 (K): N 121.613 121.613 116.951 4.662 RESID 60 (K): HA 5.041 5.041 4.055 0.986 RESID 60 (K): CA 55.122 55.122 56.040 -0.918 RESID 60 (K): H 7.912 7.912 7.984 -0.072 RESID 61 (Y): N 122.435 122.435 120.588 1.847 RESID 61 (Y): HA 4.902 4.902 4.624 0.278 RESID 61 (Y): CA 56.522 56.522 55.636 0.886 RESID 61 (Y): H 8.883 8.883 7.696 1.187 RESID 62 (R): N 127.580 127.580 124.612 2.968 RESID 62 (R): HA 3.766 3.766 4.698 -0.932 RESID 62 (R): CA 56.402 56.402 56.131 0.271 RESID 62 (R): H 9.197 9.197 8.406 0.791 RESID 63 (E): N 124.048 124.048 124.340 -0.292 RESID 63 (E): HA 4.426 4.426 4.606 -0.180 RESID 63 (E): CA 53.834 53.834 54.839 -1.005 RESID 63 (E): H 8.525 8.525 9.172 -0.647 RESID 64 (Y): N 121.860 121.860 123.049 -1.189 RESID 64 (Y): HA 4.536 4.536 4.251 0.285 RESID 64 (Y): CA 57.358 57.358 57.197 0.161 RESID 64 (Y): H 8.578 8.578 8.687 -0.109 RESID 65 (C): N 119.180 119.180 117.002 2.178 RESID 65 (C): HA 4.756 4.756 4.712 0.044 RESID 65 (C): CA 53.177 53.177 56.607 -3.430 RESID 65 (C): H 8.313 8.313 8.208 0.105 RESID 66 (L): N 125.298 125.298 121.255 4.043 RESID 66 (L): HA 4.151 4.151 4.555 -0.404 RESID 66 (L): CA 55.805 55.805 54.304 1.501 RESID 66 (L): H 8.917 8.917 8.412 0.505 RESID 67 (K): N 126.834 126.834 122.779 4.055 RESID 67 (K): HA 4.169 4.169 4.717 -0.548 RESID 67 (K): CA 57.478 57.478 54.238 3.240 RESID 67 (K): H 7.966 7.966 8.689 -0.723 RESID 68 (H): N 122.718 122.718 122.726 -0.008 RESID 68 (H): HA 4.583 4.583 4.528 0.055 RESID 68 (H): CA 55.566 55.566 56.904 -1.338 RESID 68 (H): H 8.648 8.648 8.479 0.169 RESID 69 (R): N 125.371 125.371 126.154 -0.783 RESID 69 (R): HA 4.093 4.093 4.283 -0.190 RESID 69 (R): CA 56.940 56.940 58.527 -1.587 RESID 69 (R): H 8.334 8.334 8.491 -0.157 RESID 70 (D): N 123.332 123.332 117.246 6.086 RESID 70 (D): HA 4.427 4.427 4.891 -0.464 RESID 70 (D): CA 54.908 54.908 53.365 1.543 RESID 70 (D): H 8.400 8.400 8.393 0.007 RESID 71 (E): N 123.365 123.365 123.375 -0.010 RESID 71 (E): HA 4.077 4.077 4.178 -0.101 RESID 71 (E): CA 57.484 57.484 59.688 -2.204 RESID 71 (E): H 8.300 8.300 9.033 -0.733 RESID 72 (L): N 123.444 123.444 119.587 3.857 RESID 72 (L): HA 4.114 4.114 4.082 0.032 RESID 72 (L): CA 55.865 55.865 58.247 -2.382 RESID 72 (L): H 8.038 8.038 8.558 -0.520 RESID 73 (A): N 125.204 125.204 122.330 2.874 RESID 73 (A): HA 4.041 4.041 4.050 -0.009 RESID 73 (A): CA 53.475 53.475 54.572 -1.097 RESID 73 (A): H 7.890 7.890 8.200 -0.310 RESID 74 (D): N 120.369 120.369 120.096 0.273 RESID 74 (D): HA 4.407 4.407 4.346 0.061 RESID 74 (D): CA 54.790 54.790 56.722 -1.932 RESID 74 (D): H 7.980 7.980 7.800 0.180 RESID 75 (L): N 123.629 123.629 119.939 3.690 RESID 75 (L): HA 3.978 3.978 3.839 0.139 RESID 75 (L): CA 56.343 56.343 57.737 -1.395 RESID 75 (L): H 7.902 7.902 8.360 -0.458 RESID 76 (E): N 120.501 120.501 118.367 2.134 RESID 76 (E): HA 3.949 3.949 4.062 -0.113 RESID 76 (E): CA 57.239 57.239 58.851 -1.612 RESID 76 (E): H 7.994 7.994 7.495 0.499 RESID 77 (H): N 119.010 119.010 117.955 1.055 RESID 77 (H): HA 4.399 4.399 4.320 0.079 RESID 77 (H): CA 56.044 56.044 58.467 -2.423 RESID 77 (H): H 7.959 7.959 7.667 0.292 N HA C CA CB H RESID 5 (S): 8.385 0.025 ----- -1.480 ----- 0.630 RESID 6 (L): 4.502 -0.692 ----- 4.562 ----- 1.399 RESID 7 (T): -0.487 -1.014 ----- 7.270 ----- -0.871 RESID 8 (Q): 0.883 -0.423 ----- 0.516 ----- -1.420 RESID 9 (L): 3.341 -0.182 ----- 0.743 ----- 0.729 RESID 10 (I): -3.000 -0.695 ----- 1.698 ----- 0.216 RESID 11 (L): -0.380 -0.500 ----- 0.592 ----- -0.486 RESID 12 (I): 4.343 -0.166 ----- -0.221 ----- 0.969 RESID 13 (R): 4.960 -0.354 ----- -1.515 ----- -0.216 RESID 14 (L): -1.176 0.484 ----- -1.970 ----- 0.082 RESID 15 (S): 1.288 0.167 ----- 1.264 ----- 0.300 RESID 16 (N): 1.999 -0.366 ----- 0.220 ----- -0.595 RESID 17 (R): -2.043 0.350 ----- -4.985 ----- 0.372 RESID 18 (G): 1.366 ----- ----- -2.662 ----- -0.286 RESID 19 (C): -0.228 0.171 ----- 0.873 ----- -0.173 RESID 20 (Q): -1.885 0.949 ----- -3.957 ----- -0.188 RESID 21 (T): 1.946 0.105 ----- -0.247 ----- 1.717 RESID 22 (L): -3.031 -1.100 ----- 6.544 ----- 0.518 RESID 23 (E): 2.165 -0.546 ----- 6.617 ----- -0.299 RESID 24 (E): 0.132 -0.141 ----- -0.954 ----- -1.470 RESID 25 (L): 4.352 0.005 ----- 0.279 ----- 0.065 RESID 26 (E): 9.159 -0.475 ----- 1.734 ----- 1.636 RESID 27 (E): 3.118 -0.173 ----- -0.107 ----- -0.825 RESID 28 (F): -3.144 0.254 ----- -0.815 ----- -1.002 RESID 29 (T): -6.070 -0.568 ----- -0.882 ----- 0.362 RESID 30 (Q): -1.962 -0.421 ----- -0.848 ----- 0.111 RESID 31 (A): 2.139 0.114 ----- -4.136 ----- -0.752 RESID 32 (K): 4.275 0.171 ----- -1.001 ----- 0.146 RESID 33 (R): 7.878 -0.366 ----- 6.085 ----- 0.871 RESID 34 (E): -4.242 -0.322 ----- 3.826 ----- 0.673 RESID 35 (V): -4.693 -0.029 ----- -1.223 ----- -2.081 RESID 36 (L): 5.066 -0.496 ----- 0.898 ----- -0.343 RESID 37 (L): -0.313 -0.145 ----- 0.927 ----- 0.551 RESID 38 (V): 2.341 -0.126 ----- 1.334 ----- -0.759 RESID 39 (T): 8.111 -0.105 ----- 2.483 ----- -0.157 RESID 40 (L): 1.925 -0.144 ----- -1.280 ----- 0.285 RESID 41 (T): 2.406 -0.171 ----- 0.273 ----- 0.303 RESID 42 (R): 3.835 0.149 ----- 0.546 ----- -0.603 RESID 43 (L): -2.277 -0.261 ----- -2.259 ----- -0.350 RESID 44 (H): 2.707 0.089 ----- -0.010 ----- 0.373 RESID 45 (Q): 6.415 -0.193 ----- 0.372 ----- 0.241 RESID 46 (R): -3.506 -0.331 ----- -2.396 ----- -0.707 RESID 47 (G): 2.413 ----- ----- -0.820 ----- -0.587 RESID 48 (V): -0.319 -0.191 ----- 1.671 ----- -0.096 RESID 49 (I): -6.549 1.357 ----- -2.985 ----- -1.014 RESID 50 (Y): -0.345 0.147 ----- -3.848 ----- 0.391 RESID 51 (R): 7.386 -0.484 ----- 0.442 ----- 1.006 RESID 52 (K): 3.754 -0.641 ----- 1.728 ----- -0.601 RESID 53 (W): -1.173 0.275 ----- 0.194 ----- -0.065 RESID 54 (R): 1.504 -0.201 ----- 0.521 ----- 1.147 RESID 55 (H): 2.937 0.145 ----- 0.038 ----- -0.106 RESID 56 (F): 0.869 -0.367 ----- 1.950 ----- -0.046 RESID 57 (S): 1.335 -0.648 ----- -1.489 ----- -0.050 RESID 58 (G): -7.348 ----- ----- 0.391 ----- 0.105 RESID 59 (R): -4.698 0.623 ----- -1.547 ----- -1.111 RESID 60 (K): 4.662 0.986 ----- -0.918 ----- -0.072 RESID 61 (Y): 1.847 0.278 ----- 0.886 ----- 1.187 RESID 62 (R): 2.968 -0.932 ----- 0.271 ----- 0.791 RESID 63 (E): -0.292 -0.180 ----- -1.005 ----- -0.647 RESID 64 (Y): -1.189 0.285 ----- 0.161 ----- -0.109 RESID 65 (C): 2.178 0.044 ----- -3.430 ----- 0.105 RESID 66 (L): 4.043 -0.404 ----- 1.501 ----- 0.505 RESID 67 (K): 4.055 -0.548 ----- 3.240 ----- -0.723 RESID 68 (H): -0.008 0.055 ----- -1.338 ----- 0.169 RESID 69 (R): -0.783 -0.190 ----- -1.587 ----- -0.157 RESID 70 (D): 6.086 -0.464 ----- 1.543 ----- 0.007 RESID 71 (E): -0.010 -0.101 ----- -2.204 ----- -0.733 RESID 72 (L): 3.857 0.032 ----- -2.382 ----- -0.520 RESID 73 (A): 2.874 -0.009 ----- -1.097 ----- -0.310 RESID 74 (D): 0.273 0.061 ----- -1.932 ----- 0.180 RESID 75 (L): 3.690 0.139 ----- -1.395 ----- -0.458 RESID 76 (E): 2.134 -0.113 ----- -1.612 ----- 0.499 RESID 77 (H): 1.055 0.079 ----- -2.423 ----- 0.292 DATA CS_STAT_INFO N RMS: 3.746 ppm Count: 74 Average Difference: -1.368 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 77 Average Difference: 0.111 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.402 ppm Count: 74 Average Difference: 0.040 +/- 2.418 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 74 Average Difference: 0.032 +/- 0.707 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (L): N 125.414 125.414 122.718 2.696 RESID 4 (L): HA 4.352 4.352 4.182 0.170 RESID 4 (L): CA 54.670 54.670 57.000 -2.330 RESID 4 (L): H 7.844 7.844 8.408 -0.564 RESID 5 (S): N 120.078 120.078 109.732 10.346 RESID 5 (S): HA 4.279 4.279 4.266 0.013 RESID 5 (S): CA 57.119 57.119 60.036 -2.917 RESID 5 (S): H 8.615 8.615 8.093 0.522 RESID 6 (L): N 124.468 124.468 116.661 7.807 RESID 6 (L): HA 3.923 3.923 4.410 -0.487 RESID 6 (L): CA 58.493 58.493 54.590 3.903 RESID 6 (L): H 8.719 8.719 7.403 1.316 RESID 7 (T): N 115.018 115.018 114.187 0.831 RESID 7 (T): HA 3.344 3.344 4.242 -0.898 RESID 7 (T): CA 68.469 68.469 61.644 6.825 RESID 7 (T): H 7.986 7.986 7.882 0.104 RESID 8 (Q): N 120.628 120.628 127.939 -7.311 RESID 8 (Q): HA 3.729 3.729 4.079 -0.350 RESID 8 (Q): CA 59.628 59.628 58.815 0.813 RESID 8 (Q): H 7.398 7.398 8.924 -1.526 RESID 9 (L): N 121.103 121.103 121.669 -0.566 RESID 9 (L): HA 3.959 3.959 3.936 0.023 RESID 9 (L): CA 58.553 58.553 59.564 -1.011 RESID 9 (L): H 8.324 8.324 8.128 0.196 RESID 10 (I): N 119.788 119.788 121.317 -1.529 RESID 10 (I): HA 3.226 3.226 3.858 -0.632 RESID 10 (I): CA 66.319 66.319 64.127 2.192 RESID 10 (I): H 8.149 8.149 7.772 0.377 RESID 11 (L): N 119.842 119.842 120.605 -0.763 RESID 11 (L): HA 3.692 3.692 4.165 -0.473 RESID 11 (L): CA 58.911 58.911 58.148 0.763 RESID 11 (L): H 7.847 7.847 8.149 -0.302 RESID 12 (I): N 123.069 123.069 119.186 3.883 RESID 12 (I): HA 3.519 3.519 3.612 -0.093 RESID 12 (I): CA 65.243 65.243 65.638 -0.396 RESID 12 (I): H 8.323 8.323 7.990 0.333 RESID 13 (R): N 124.216 124.216 118.775 5.441 RESID 13 (R): HA 3.619 3.619 3.999 -0.380 RESID 13 (R): CA 57.717 57.717 58.902 -1.185 RESID 13 (R): H 7.796 7.796 7.529 0.267 RESID 14 (L): N 118.657 118.657 120.698 -2.041 RESID 14 (L): HA 4.371 4.371 3.748 0.623 RESID 14 (L): CA 56.641 56.641 59.414 -2.773 RESID 14 (L): H 8.450 8.450 8.475 -0.025 RESID 15 (S): N 116.873 116.873 115.126 1.747 RESID 15 (S): HA 3.949 3.949 3.872 0.077 RESID 15 (S): CA 61.540 61.540 61.534 0.006 RESID 15 (S): H 7.864 7.864 7.569 0.295 RESID 16 (N): N 118.994 118.994 115.725 3.269 RESID 16 (N): HA 4.491 4.491 4.501 -0.010 RESID 16 (N): CA 55.626 55.626 55.523 0.103 RESID 16 (N): H 7.804 7.804 8.133 -0.329 RESID 17 (R): N 117.557 117.557 119.820 -2.263 RESID 17 (R): HA 4.297 4.297 4.060 0.237 RESID 17 (R): CA 54.610 54.610 59.097 -4.487 RESID 17 (R): H 8.343 8.343 8.093 0.250 RESID 18 (G): N 110.623 110.623 108.746 1.877 RESID 18 (G): CA 44.455 44.455 47.314 -2.859 RESID 18 (G): H 7.303 7.303 7.671 -0.368 RESID 19 (C): N 117.667 117.667 116.060 1.607 RESID 19 (C): HA 4.902 4.902 4.623 0.279 RESID 19 (C): CA 58.254 58.254 59.216 -0.962 RESID 19 (C): H 7.950 7.950 8.192 -0.242 RESID 20 (Q): N 121.882 121.882 119.988 1.894 RESID 20 (Q): HA 5.104 5.104 3.944 1.160 RESID 20 (Q): CA 53.714 53.714 56.451 -2.737 RESID 20 (Q): H 8.615 8.615 8.494 0.121 RESID 21 (T): N 116.183 116.183 117.331 -1.148 RESID 21 (T): HA 4.847 4.847 5.310 -0.463 RESID 21 (T): CA 60.763 60.763 60.756 0.007 RESID 21 (T): H 9.557 9.557 7.911 1.646 RESID 22 (L): N 123.325 123.325 126.305 -2.980 RESID 22 (L): HA 3.777 3.777 5.198 -1.421 RESID 22 (L): CA 59.270 59.270 52.845 6.425 RESID 22 (L): H 9.257 9.257 8.833 0.424 RESID 23 (E): N 120.097 120.097 118.536 1.561 RESID 23 (E): HA 3.923 3.923 4.784 -0.861 RESID 23 (E): CA 61.241 61.241 55.594 5.647 RESID 23 (E): H 9.030 9.030 9.371 -0.341 RESID 24 (E): N 122.438 122.438 122.733 -0.295 RESID 24 (E): HA 3.912 3.912 4.104 -0.192 RESID 24 (E): CA 59.270 59.270 60.226 -0.956 RESID 24 (E): H 7.734 7.734 8.783 -1.049 RESID 25 (L): N 123.263 123.263 120.070 3.193 RESID 25 (L): HA 4.132 4.132 4.180 -0.048 RESID 25 (L): CA 58.314 58.314 57.938 0.376 RESID 25 (L): H 8.350 8.350 8.535 -0.185 RESID 26 (E): N 129.504 129.504 119.611 9.893 RESID 26 (E): HA 3.601 3.601 4.141 -0.540 RESID 26 (E): CA 60.942 60.942 59.205 1.737 RESID 26 (E): H 9.362 9.362 8.068 1.294 RESID 27 (E): N 121.392 121.392 118.729 2.663 RESID 27 (E): HA 3.857 3.857 4.077 -0.220 RESID 27 (E): CA 59.389 59.389 59.549 -0.160 RESID 27 (E): H 7.741 7.741 8.688 -0.947 RESID 28 (F): N 117.204 117.204 120.980 -3.776 RESID 28 (F): HA 4.297 4.297 4.139 0.158 RESID 28 (F): CA 60.823 60.823 61.335 -0.512 RESID 28 (F): H 7.392 7.392 8.401 -1.009 RESID 29 (T): N 107.601 107.601 113.078 -5.477 RESID 29 (T): HA 3.472 3.472 4.091 -0.619 RESID 29 (T): CA 63.989 63.989 64.479 -0.490 RESID 29 (T): H 8.220 8.220 7.829 0.391 RESID 30 (Q): N 116.862 116.862 120.231 -3.369 RESID 30 (Q): HA 3.729 3.729 4.139 -0.410 RESID 30 (Q): CA 57.478 57.478 58.394 -0.916 RESID 30 (Q): H 7.974 7.974 7.990 -0.016 RESID 31 (A): N 122.778 122.778 116.946 5.832 RESID 31 (A): HA 4.213 4.213 4.137 0.076 RESID 31 (A): CA 51.265 51.265 52.548 -1.283 RESID 31 (A): H 7.384 7.384 7.838 -0.454 RESID 32 (K): N 121.107 121.107 118.639 2.468 RESID 32 (K): HA 4.059 4.059 3.906 0.153 RESID 32 (K): CA 56.283 56.283 57.581 -1.298 RESID 32 (K): H 8.194 8.194 7.943 0.251 RESID 33 (R): N 126.754 126.754 118.230 8.524 RESID 33 (R): HA 4.269 4.269 4.603 -0.334 RESID 33 (R): CA 61.002 61.002 54.883 6.120 RESID 33 (R): H 8.690 8.690 7.498 1.192 RESID 34 (E): N 117.537 117.537 121.123 -3.586 RESID 34 (E): HA 3.857 3.857 4.320 -0.463 RESID 34 (E): CA 60.619 60.619 56.389 4.230 RESID 34 (E): H 9.236 9.236 8.497 0.739 RESID 35 (V): N 121.054 121.054 123.793 -2.739 RESID 35 (V): HA 3.674 3.674 3.749 -0.075 RESID 35 (V): CA 65.064 65.064 66.605 -1.541 RESID 35 (V): H 6.681 6.681 8.887 -2.206 RESID 36 (L): N 126.417 126.417 119.338 7.079 RESID 36 (L): HA 3.619 3.619 4.085 -0.466 RESID 36 (L): CA 58.792 58.792 57.531 1.261 RESID 36 (L): H 8.140 8.140 8.772 -0.632 RESID 37 (L): N 120.272 120.272 120.390 -0.118 RESID 37 (L): HA 3.766 3.766 4.041 -0.275 RESID 37 (L): CA 58.911 58.911 57.861 1.050 RESID 37 (L): H 8.492 8.492 7.421 1.071 RESID 38 (V): N 122.614 122.614 119.166 3.448 RESID 38 (V): HA 3.601 3.601 3.736 -0.135 RESID 38 (V): CA 66.916 66.916 65.499 1.417 RESID 38 (V): H 7.508 7.508 8.054 -0.546 RESID 39 (T): N 120.141 120.141 112.221 7.920 RESID 39 (T): HA 3.678 3.678 3.946 -0.268 RESID 39 (T): CA 67.812 67.812 65.048 2.764 RESID 39 (T): H 7.626 7.626 8.234 -0.608 RESID 40 (L): N 123.404 123.404 120.746 2.658 RESID 40 (L): HA 3.629 3.629 3.827 -0.198 RESID 40 (L): CA 58.433 58.433 59.404 -0.971 RESID 40 (L): H 8.644 8.644 7.398 1.246 RESID 41 (T): N 119.278 119.278 116.550 2.728 RESID 41 (T): HA 3.839 3.839 4.034 -0.195 RESID 41 (T): CA 67.573 67.573 67.535 0.037 RESID 41 (T): H 8.169 8.169 7.501 0.668 RESID 42 (R): N 124.625 124.625 120.621 4.004 RESID 42 (R): HA 4.004 4.004 3.821 0.183 RESID 42 (R): CA 59.867 59.867 59.381 0.486 RESID 42 (R): H 7.748 7.748 8.569 -0.821 RESID 43 (L): N 120.115 120.115 122.123 -2.008 RESID 43 (L): HA 3.894 3.894 4.149 -0.255 RESID 43 (L): CA 58.135 58.135 60.286 -2.151 RESID 43 (L): H 7.963 7.963 8.301 -0.338 RESID 44 (H): N 123.297 123.297 120.957 2.340 RESID 44 (H): HA 4.407 4.407 4.316 0.091 RESID 44 (H): CA 59.688 59.688 59.599 0.089 RESID 44 (H): H 8.454 8.454 7.972 0.482 RESID 45 (Q): N 124.648 124.648 118.339 6.309 RESID 45 (Q): HA 3.821 3.821 3.929 -0.108 RESID 45 (Q): CA 59.270 59.270 59.003 0.267 RESID 45 (Q): H 8.626 8.626 8.586 0.040 RESID 46 (R): N 117.047 117.047 120.668 -3.621 RESID 46 (R): HA 4.169 4.169 4.251 -0.082 RESID 46 (R): CA 56.641 56.641 59.392 -2.751 RESID 46 (R): H 7.628 7.628 8.184 -0.556 RESID 47 (G): N 109.401 109.401 106.829 2.572 RESID 47 (G): CA 46.128 46.128 47.319 -1.191 RESID 47 (G): H 7.763 7.763 8.311 -0.548 RESID 48 (V): N 118.932 118.932 116.931 2.001 RESID 48 (V): HA 3.801 3.801 3.912 -0.111 RESID 48 (V): CA 64.168 64.168 63.084 1.084 RESID 48 (V): H 7.787 7.787 7.780 0.007 RESID 49 (I): N 110.494 110.494 116.925 -6.431 RESID 49 (I): HA 5.214 5.214 3.487 1.727 RESID 49 (I): CA 58.075 58.075 61.334 -3.259 RESID 49 (I): H 6.766 6.766 7.524 -0.758 RESID 50 (Y): N 120.330 120.330 118.396 1.934 RESID 50 (Y): HA 4.884 4.884 4.263 0.621 RESID 50 (Y): CA 55.805 55.805 59.872 -4.067 RESID 50 (Y): H 9.025 9.025 8.078 0.947 RESID 51 (R): N 120.608 120.608 112.124 8.484 RESID 51 (R): HA 4.957 4.957 5.195 -0.238 RESID 51 (R): CA 53.834 53.834 53.502 0.332 RESID 51 (R): H 8.511 8.511 7.122 1.389 RESID 52 (K): N 121.992 121.992 119.051 2.941 RESID 52 (K): HA 4.371 4.371 5.040 -0.669 RESID 52 (K): CA 55.626 55.626 54.685 0.941 RESID 52 (K): H 8.324 8.324 9.014 -0.690 RESID 53 (W): N 121.803 121.803 125.048 -3.245 RESID 53 (W): HA 4.996 4.996 4.926 0.070 RESID 53 (W): CA 56.462 56.462 56.092 0.370 RESID 53 (W): H 8.457 8.457 8.714 -0.257 RESID 54 (R): N 127.059 127.059 126.684 0.375 RESID 54 (R): HA 4.462 4.462 4.503 -0.041 RESID 54 (R): CA 55.088 55.088 54.458 0.630 RESID 54 (R): H 9.555 9.555 8.372 1.183 RESID 55 (H): N 127.930 127.930 124.737 3.193 RESID 55 (H): HA 5.089 5.089 4.780 0.309 RESID 55 (H): CA 55.984 55.984 55.225 0.759 RESID 55 (H): H 9.019 9.019 9.000 0.019 RESID 56 (F): N 125.912 125.912 122.372 3.540 RESID 56 (F): HA 4.627 4.627 4.924 -0.297 RESID 56 (F): CA 58.195 58.195 56.692 1.503 RESID 56 (F): H 8.707 8.707 8.294 0.413 RESID 57 (S): N 124.434 124.434 117.069 7.365 RESID 57 (S): HA 3.727 3.727 5.829 -2.102 RESID 57 (S): CA 58.433 58.433 57.287 1.146 RESID 57 (S): H 8.829 8.829 8.634 0.195 RESID 58 (G): N 108.465 108.465 114.022 -5.557 RESID 58 (G): CA 45.769 45.769 45.183 0.586 RESID 58 (G): H 8.456 8.456 9.036 -0.580 RESID 59 (R): N 122.424 122.424 126.862 -4.438 RESID 59 (R): HA 4.381 4.381 3.725 0.656 RESID 59 (R): CA 54.849 54.849 56.996 -2.147 RESID 59 (R): H 7.803 7.803 8.858 -1.055 RESID 60 (K): N 121.613 121.613 116.469 5.144 RESID 60 (K): HA 5.041 5.041 3.965 1.076 RESID 60 (K): CA 55.122 55.122 56.387 -1.265 RESID 60 (K): H 7.912 7.912 8.354 -0.442 RESID 61 (Y): N 122.435 122.435 120.987 1.448 RESID 61 (Y): HA 4.902 4.902 4.685 0.217 RESID 61 (Y): CA 56.522 56.522 56.944 -0.423 RESID 61 (Y): H 8.883 8.883 7.949 0.934 RESID 62 (R): N 127.580 127.580 122.502 5.078 RESID 62 (R): HA 3.766 3.766 4.952 -1.186 RESID 62 (R): CA 56.402 56.402 55.678 0.724 RESID 62 (R): H 9.197 9.197 8.445 0.752 RESID 63 (E): N 124.048 124.048 124.469 -0.421 RESID 63 (E): HA 4.426 4.426 4.464 -0.038 RESID 63 (E): CA 53.834 53.834 54.949 -1.115 RESID 63 (E): H 8.525 8.525 9.287 -0.762 RESID 64 (Y): N 121.860 121.860 125.579 -3.719 RESID 64 (Y): HA 4.536 4.536 4.674 -0.138 RESID 64 (Y): CA 57.358 57.358 57.722 -0.364 RESID 64 (Y): H 8.578 8.578 9.016 -0.438 RESID 65 (C): N 119.180 119.180 122.538 -3.358 RESID 65 (C): HA 4.756 4.756 5.096 -0.340 RESID 65 (C): CA 53.177 53.177 57.398 -4.221 RESID 65 (C): H 8.313 8.313 8.143 0.170 RESID 66 (L): N 125.298 125.298 121.293 4.005 RESID 66 (L): HA 4.151 4.151 5.179 -1.028 RESID 66 (L): CA 55.805 55.805 53.307 2.498 RESID 66 (L): H 8.917 8.917 9.245 -0.328 RESID 67 (K): N 126.834 126.834 123.062 3.772 RESID 67 (K): HA 4.169 4.169 5.293 -1.124 RESID 67 (K): CA 57.478 57.478 53.565 3.913 RESID 67 (K): H 7.966 7.966 9.181 -1.215 RESID 68 (H): N 122.718 122.718 126.745 -4.027 RESID 68 (H): HA 4.583 4.583 5.075 -0.492 RESID 68 (H): CA 55.566 55.566 55.583 -0.017 RESID 68 (H): H 8.648 8.648 8.557 0.091 RESID 69 (R): N 125.371 125.371 125.523 -0.152 RESID 69 (R): HA 4.093 4.093 4.577 -0.484 RESID 69 (R): CA 56.940 56.940 55.981 0.959 RESID 69 (R): H 8.334 8.334 8.085 0.249 RESID 70 (D): N 123.332 123.332 123.191 0.141 RESID 70 (D): HA 4.427 4.427 4.546 -0.119 RESID 70 (D): CA 54.908 54.908 55.228 -0.320 RESID 70 (D): H 8.400 8.400 7.788 0.612 RESID 71 (E): N 123.365 123.365 126.885 -3.520 RESID 71 (E): HA 4.077 4.077 4.071 0.006 RESID 71 (E): CA 57.484 57.484 57.063 0.421 RESID 71 (E): H 8.300 8.300 8.075 0.225 RESID 72 (L): N 123.444 123.444 128.257 -4.813 RESID 72 (L): HA 4.114 4.114 4.010 0.104 RESID 72 (L): CA 55.865 55.865 58.669 -2.804 RESID 72 (L): H 8.038 8.038 8.707 -0.669 RESID 73 (A): N 125.204 125.204 122.924 2.280 RESID 73 (A): HA 4.041 4.041 4.009 0.032 RESID 73 (A): CA 53.475 53.475 55.156 -1.681 RESID 73 (A): H 7.890 7.890 8.351 -0.461 RESID 74 (D): N 120.369 120.369 117.950 2.419 RESID 74 (D): HA 4.407 4.407 4.351 0.056 RESID 74 (D): CA 54.790 54.790 56.187 -1.397 RESID 74 (D): H 7.980 7.980 8.010 -0.030 RESID 75 (L): N 123.629 123.629 120.762 2.867 RESID 75 (L): HA 3.978 3.978 4.165 -0.187 RESID 75 (L): CA 56.343 56.343 57.993 -1.650 RESID 75 (L): H 7.902 7.902 8.184 -0.282 RESID 76 (E): N 120.501 120.501 118.849 1.652 RESID 76 (E): HA 3.949 3.949 4.317 -0.368 RESID 76 (E): CA 57.239 57.239 59.272 -2.033 RESID 76 (E): H 7.994 7.994 7.965 0.029 RESID 77 (H): N 119.010 119.010 118.133 0.877 RESID 77 (H): HA 4.399 4.399 4.365 0.034 RESID 77 (H): CA 56.044 56.044 58.486 -2.442 RESID 77 (H): H 7.959 7.959 7.860 0.099 N HA C CA CB H RESID 5 (S): 10.346 0.013 ----- -2.917 ----- 0.522 RESID 6 (L): 7.807 -0.487 ----- 3.903 ----- 1.316 RESID 7 (T): 0.831 -0.898 ----- 6.825 ----- 0.104 RESID 8 (Q): -7.311 -0.350 ----- 0.813 ----- -1.526 RESID 9 (L): -0.566 0.023 ----- -1.011 ----- 0.196 RESID 10 (I): -1.529 -0.632 ----- 2.192 ----- 0.377 RESID 11 (L): -0.763 -0.473 ----- 0.763 ----- -0.302 RESID 12 (I): 3.883 -0.093 ----- -0.396 ----- 0.333 RESID 13 (R): 5.441 -0.380 ----- -1.185 ----- 0.267 RESID 14 (L): -2.041 0.623 ----- -2.773 ----- -0.025 RESID 15 (S): 1.747 0.077 ----- 0.006 ----- 0.295 RESID 16 (N): 3.269 -0.010 ----- 0.103 ----- -0.329 RESID 17 (R): -2.263 0.237 ----- -4.487 ----- 0.250 RESID 18 (G): 1.877 ----- ----- -2.859 ----- -0.368 RESID 19 (C): 1.607 0.279 ----- -0.962 ----- -0.242 RESID 20 (Q): 1.894 1.160 ----- -2.737 ----- 0.121 RESID 21 (T): -1.148 -0.463 ----- 0.007 ----- 1.646 RESID 22 (L): -2.980 -1.421 ----- 6.425 ----- 0.424 RESID 23 (E): 1.561 -0.861 ----- 5.647 ----- -0.341 RESID 24 (E): -0.295 -0.192 ----- -0.956 ----- -1.049 RESID 25 (L): 3.193 -0.048 ----- 0.376 ----- -0.185 RESID 26 (E): 9.893 -0.540 ----- 1.737 ----- 1.294 RESID 27 (E): 2.663 -0.220 ----- -0.160 ----- -0.947 RESID 28 (F): -3.776 0.158 ----- -0.512 ----- -1.009 RESID 29 (T): -5.477 -0.619 ----- -0.490 ----- 0.391 RESID 30 (Q): -3.369 -0.410 ----- -0.916 ----- -0.016 RESID 31 (A): 5.832 0.076 ----- -1.283 ----- -0.454 RESID 32 (K): 2.468 0.153 ----- -1.298 ----- 0.251 RESID 33 (R): 8.524 -0.334 ----- 6.120 ----- 1.192 RESID 34 (E): -3.586 -0.463 ----- 4.230 ----- 0.739 RESID 35 (V): -2.739 -0.075 ----- -1.541 ----- -2.206 RESID 36 (L): 7.079 -0.466 ----- 1.261 ----- -0.632 RESID 37 (L): -0.118 -0.275 ----- 1.050 ----- 1.071 RESID 38 (V): 3.448 -0.135 ----- 1.417 ----- -0.546 RESID 39 (T): 7.920 -0.268 ----- 2.764 ----- -0.608 RESID 40 (L): 2.658 -0.198 ----- -0.971 ----- 1.246 RESID 41 (T): 2.728 -0.195 ----- 0.037 ----- 0.668 RESID 42 (R): 4.004 0.183 ----- 0.486 ----- -0.821 RESID 43 (L): -2.008 -0.255 ----- -2.151 ----- -0.338 RESID 44 (H): 2.340 0.091 ----- 0.089 ----- 0.482 RESID 45 (Q): 6.309 -0.108 ----- 0.267 ----- 0.040 RESID 46 (R): -3.621 -0.082 ----- -2.751 ----- -0.556 RESID 47 (G): 2.572 ----- ----- -1.191 ----- -0.548 RESID 48 (V): 2.001 -0.111 ----- 1.084 ----- 0.007 RESID 49 (I): -6.431 1.727 ----- -3.259 ----- -0.758 RESID 50 (Y): 1.934 0.621 ----- -4.067 ----- 0.947 RESID 51 (R): 8.484 -0.238 ----- 0.332 ----- 1.389 RESID 52 (K): 2.941 -0.669 ----- 0.941 ----- -0.690 RESID 53 (W): -3.245 0.070 ----- 0.370 ----- -0.257 RESID 54 (R): 0.375 -0.041 ----- 0.630 ----- 1.183 RESID 55 (H): 3.193 0.309 ----- 0.759 ----- 0.019 RESID 56 (F): 3.540 -0.297 ----- 1.503 ----- 0.413 RESID 57 (S): 7.365 -2.102 ----- 1.146 ----- 0.195 RESID 58 (G): -5.557 ----- ----- 0.586 ----- -0.580 RESID 59 (R): -4.438 0.656 ----- -2.147 ----- -1.055 RESID 60 (K): 5.144 1.076 ----- -1.265 ----- -0.442 RESID 61 (Y): 1.448 0.217 ----- -0.423 ----- 0.934 RESID 62 (R): 5.078 -1.186 ----- 0.724 ----- 0.752 RESID 63 (E): -0.421 -0.038 ----- -1.115 ----- -0.762 RESID 64 (Y): -3.719 -0.138 ----- -0.364 ----- -0.438 RESID 65 (C): -3.358 -0.340 ----- -4.221 ----- 0.170 RESID 66 (L): 4.005 -1.028 ----- 2.498 ----- -0.328 RESID 67 (K): 3.772 -1.124 ----- 3.913 ----- -1.215 RESID 68 (H): -4.027 -0.492 ----- -0.017 ----- 0.091 RESID 69 (R): -0.152 -0.484 ----- 0.959 ----- 0.249 RESID 70 (D): 0.141 -0.119 ----- -0.320 ----- 0.612 RESID 71 (E): -3.520 0.006 ----- 0.421 ----- 0.225 RESID 72 (L): -4.813 0.104 ----- -2.804 ----- -0.669 RESID 73 (A): 2.280 0.032 ----- -1.681 ----- -0.461 RESID 74 (D): 2.419 0.056 ----- -1.397 ----- -0.030 RESID 75 (L): 2.867 -0.187 ----- -1.650 ----- -0.282 RESID 76 (E): 1.652 -0.368 ----- -2.033 ----- 0.029 RESID 77 (H): 0.877 0.034 ----- -2.442 ----- 0.099 DATA CS_STAT_INFO N RMS: 4.197 ppm Count: 74 Average Difference: -1.227 +/- 4.041 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 77 Average Difference: 0.160 +/- 0.542 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.338 ppm Count: 74 Average Difference: 0.036 +/- 2.353 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 74 Average Difference: 0.014 +/- 0.728 ppm