For BMRB entry 19436: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 5.382 -0.940 RESID 2 (P): CA 62.895 62.895 62.882 0.013 RESID 2 (P): CB 31.958 31.958 33.523 -1.565 RESID 3 (S): N 117.584 117.584 116.652 0.932 RESID 3 (S): H 8.434 8.434 9.333 -0.899 RESID 4 (P): HA 4.442 4.442 5.225 -0.783 RESID 4 (P): C 176.912 176.912 175.891 1.021 RESID 4 (P): CA 63.325 63.325 62.216 1.109 RESID 4 (P): CB 32.011 32.011 34.539 -2.528 RESID 5 (L): N 121.539 121.539 122.451 -0.912 RESID 5 (L): HA 4.344 4.344 4.710 -0.366 RESID 5 (L): C 177.549 177.549 174.797 2.752 RESID 5 (L): CA 55.395 55.395 54.670 0.725 RESID 5 (L): CB 42.317 42.317 44.166 -1.849 RESID 5 (L): H 8.281 8.281 9.370 -1.089 RESID 6 (S): N 116.435 116.435 117.258 -0.823 RESID 6 (S): HA 4.464 4.464 4.773 -0.309 RESID 6 (S): C 174.630 174.630 172.097 2.533 RESID 6 (S): CA 58.262 58.262 57.264 0.998 RESID 6 (S): CB 63.883 63.883 65.680 -1.797 RESID 6 (S): H 8.250 8.250 8.355 -0.105 RESID 7 (S): N 117.774 117.774 116.579 1.195 RESID 7 (S): HA 4.481 4.481 4.857 -0.376 RESID 7 (S): C 174.630 174.630 172.520 2.110 RESID 7 (S): CA 58.511 58.511 57.763 0.748 RESID 7 (S): CB 63.827 63.827 65.151 -1.324 RESID 7 (S): H 8.392 8.392 9.177 -0.785 RESID 8 (E): N 122.440 122.440 124.784 -2.344 RESID 8 (E): HA 4.332 4.332 4.427 -0.095 RESID 8 (E): C 176.591 176.591 174.148 2.443 RESID 8 (E): CA 56.846 56.846 56.273 0.573 RESID 8 (E): CB 30.125 30.125 30.926 -0.801 RESID 8 (E): H 8.458 8.458 8.393 0.065 RESID 9 (S): N 116.179 116.179 117.564 -1.385 RESID 9 (S): HA 4.449 4.449 4.577 -0.128 RESID 9 (S): C 174.763 174.763 172.139 2.624 RESID 9 (S): CA 58.455 58.455 57.430 1.025 RESID 9 (S): CB 64.002 64.002 64.835 -0.833 RESID 9 (S): H 8.280 8.280 7.992 0.288 RESID 10 (E): N 122.989 122.989 121.833 1.156 RESID 10 (E): HA 4.212 4.212 4.283 -0.071 RESID 10 (E): C 176.344 176.344 176.134 0.210 RESID 10 (E): CA 56.967 56.967 55.912 1.055 RESID 10 (E): CB 30.176 30.176 30.836 -0.660 RESID 10 (E): H 8.488 8.488 8.434 0.054 RESID 29 (A): N 126.204 126.204 122.843 3.361 RESID 29 (A): HA 4.487 4.487 4.832 -0.345 RESID 29 (A): C 176.100 176.100 176.438 -0.338 RESID 29 (A): CA 51.192 51.192 51.879 -0.687 RESID 29 (A): CB 20.176 20.176 20.892 -0.716 RESID 29 (A): H 8.570 8.570 8.328 0.242 RESID 30 (A): N 128.202 128.202 125.502 2.700 RESID 30 (A): HA 4.303 4.303 4.621 -0.318 RESID 30 (A): C 176.096 176.096 176.417 -0.321 RESID 30 (A): CA 51.956 51.956 52.233 -0.277 RESID 30 (A): CB 18.945 18.945 20.138 -1.193 RESID 30 (A): H 8.665 8.665 8.371 0.294 RESID 31 (L): N 120.119 120.119 124.883 -4.764 RESID 31 (L): HA 4.897 4.897 4.545 0.352 RESID 31 (L): C 178.865 178.865 177.380 1.485 RESID 31 (L): CA 52.051 52.051 55.012 -2.961 RESID 31 (L): CB 44.147 44.147 42.998 1.149 RESID 31 (L): H 8.034 8.034 8.523 -0.489 RESID 32 (H): N 122.302 122.302 123.813 -1.511 RESID 32 (H): HA 4.186 4.186 4.415 -0.229 RESID 32 (H): C 177.524 177.524 174.334 3.190 RESID 32 (H): H 8.573 8.573 8.522 0.051 RESID 33 (A): HA 4.411 4.411 4.388 0.023 RESID 33 (A): CA 53.433 53.433 50.272 3.162 RESID 33 (A): CB 20.342 20.342 18.732 1.610 RESID 34 (E): HA 4.684 4.684 4.674 0.010 RESID 34 (E): CA 54.841 54.841 56.156 -1.315 RESID 34 (E): CB 33.102 33.102 30.757 2.345 RESID 35 (G): N 108.193 108.193 108.749 -0.556 RESID 35 (G): H 8.661 8.661 8.684 -0.023 RESID 36 (P): HA 4.278 4.278 4.562 -0.284 RESID 36 (P): C 177.885 177.885 175.899 1.986 RESID 36 (P): CA 64.598 64.598 62.825 1.773 RESID 36 (P): CB 31.945 31.945 32.331 -0.386 RESID 37 (L): N 117.378 117.378 121.010 -3.632 RESID 37 (L): HA 4.256 4.256 4.679 -0.423 RESID 37 (L): C 174.928 174.928 176.366 -1.438 RESID 37 (L): CA 52.682 52.682 55.808 -3.126 RESID 37 (L): CB 40.999 40.999 44.065 -3.066 RESID 37 (L): H 8.557 8.557 8.198 0.359 RESID 38 (A): N 120.501 120.501 126.214 -5.713 RESID 38 (A): HA 3.476 3.476 4.401 -0.925 RESID 38 (A): C 178.760 178.760 177.646 1.114 RESID 38 (A): CA 53.756 53.756 51.830 1.927 RESID 38 (A): CB 17.949 17.949 19.107 -1.158 RESID 38 (A): H 7.202 7.202 8.325 -1.123 RESID 39 (G): N 108.963 108.963 110.321 -1.358 RESID 39 (G): C 173.272 173.272 174.310 -1.038 RESID 39 (G): CA 45.183 45.183 45.562 -0.379 RESID 39 (G): H 8.942 8.942 8.067 0.875 RESID 40 (L): N 120.080 120.080 121.716 -1.636 RESID 40 (L): HA 4.830 4.830 4.702 0.128 RESID 40 (L): C 174.422 174.422 175.354 -0.932 RESID 40 (L): CB 41.282 41.282 43.649 -2.367 RESID 40 (L): H 8.216 8.216 7.600 0.616 RESID 41 (P): HA 4.803 4.803 4.604 0.199 RESID 41 (P): CA 61.528 61.528 62.934 -1.405 RESID 41 (P): CB 31.384 31.384 32.518 -1.134 RESID 42 (V): N 121.846 121.846 119.037 2.809 RESID 42 (V): HA 3.510 3.510 3.624 -0.114 RESID 42 (V): CA 65.888 65.888 63.744 2.144 RESID 42 (V): CB 31.208 31.208 30.420 0.788 RESID 42 (V): H 7.784 7.784 9.034 -1.250 RESID 43 (T): N 109.158 109.158 111.480 -2.322 RESID 43 (T): HA 4.996 4.996 4.119 0.877 RESID 43 (T): CA 59.964 59.964 64.417 -4.453 RESID 43 (T): CB 12.133 12.133 68.845 -56.712 RESID 43 (T): H 8.911 8.911 8.492 0.419 RESID 44 (R): N 120.175 120.175 116.936 3.239 RESID 44 (R): HA 3.936 3.936 4.381 -0.445 RESID 44 (R): CA 60.596 60.596 55.576 5.020 RESID 44 (R): CB 29.617 29.617 30.764 -1.147 RESID 44 (R): H 9.305 9.305 8.107 1.198 RESID 45 (S): N 114.367 114.367 114.927 -0.560 RESID 45 (S): HA 4.118 4.118 4.247 -0.129 RESID 45 (S): CA 62.355 62.355 59.031 3.324 RESID 45 (S): CB 62.355 62.355 62.844 -0.489 RESID 45 (S): H 8.192 8.192 7.664 0.528 RESID 46 (D): N 120.511 120.511 118.667 1.844 RESID 46 (D): HA 4.396 4.396 4.353 0.043 RESID 46 (D): C 177.220 177.220 175.758 1.462 RESID 46 (D): CA 58.113 58.113 55.160 2.953 RESID 46 (D): CB 43.287 43.287 39.898 3.389 RESID 46 (D): H 7.354 7.354 8.035 -0.681 RESID 47 (A): N 120.606 120.606 119.875 0.731 RESID 47 (A): HA 3.736 3.736 4.064 -0.328 RESID 47 (A): C 178.603 178.603 177.463 1.140 RESID 47 (A): CA 54.879 54.879 52.777 2.102 RESID 47 (A): CB 19.739 19.739 17.789 1.950 RESID 47 (A): H 7.838 7.838 8.181 -0.343 RESID 48 (R): N 116.233 116.233 120.269 -4.036 RESID 48 (R): HA 3.796 3.796 4.200 -0.404 RESID 48 (R): C 177.903 177.903 176.453 1.450 RESID 48 (R): CA 61.517 61.517 58.578 2.939 RESID 48 (R): CB 30.351 30.351 30.829 -0.478 RESID 48 (R): H 8.060 8.060 7.938 0.122 RESID 49 (V): N 119.026 119.026 117.001 2.025 RESID 49 (V): HA 3.636 3.636 4.362 -0.726 RESID 49 (V): C 177.817 177.817 173.804 4.013 RESID 49 (V): CA 67.018 67.018 59.326 7.692 RESID 49 (V): CB 31.821 31.821 31.367 0.454 RESID 49 (V): H 7.413 7.413 7.616 -0.203 RESID 50 (L): HA 4.113 4.113 4.388 -0.275 RESID 50 (L): C 180.992 180.992 175.123 5.869 RESID 50 (L): CA 58.382 58.382 53.535 4.847 RESID 50 (L): CB 41.668 41.668 41.531 0.137 RESID 51 (I): HA 3.698 3.698 4.340 -0.642 RESID 51 (I): C 178.708 178.708 174.857 3.851 RESID 51 (I): CA 65.868 65.868 61.130 4.738 RESID 51 (I): CB 38.755 38.755 37.818 0.937 RESID 52 (F): N 123.370 123.370 123.091 0.279 RESID 52 (F): HA 4.174 4.174 4.725 -0.551 RESID 52 (F): C 176.998 176.998 174.674 2.324 RESID 52 (F): CA 62.566 62.566 57.735 4.831 RESID 52 (F): CB 39.295 39.295 41.404 -2.109 RESID 52 (F): H 8.748 8.748 8.616 0.132 RESID 53 (N): N 117.944 117.944 119.387 -1.443 RESID 53 (N): HA 4.478 4.478 4.970 -0.492 RESID 53 (N): C 178.706 178.706 174.961 3.745 RESID 53 (N): CA 56.027 56.027 53.128 2.899 RESID 53 (N): CB 37.883 37.883 39.593 -1.710 RESID 53 (N): H 8.990 8.990 8.742 0.248 RESID 54 (E): N 121.168 121.168 119.033 2.135 RESID 54 (E): HA 4.123 4.123 4.536 -0.413 RESID 54 (E): C 177.753 177.753 174.989 2.764 RESID 54 (E): CA 59.415 59.415 55.632 3.783 RESID 54 (E): CB 30.146 30.146 32.472 -2.326 RESID 54 (E): H 8.177 8.177 7.920 0.257 RESID 55 (W): N 122.549 122.549 121.480 1.069 RESID 55 (W): HA 4.018 4.018 4.693 -0.675 RESID 55 (W): C 176.647 176.647 175.204 1.443 RESID 55 (W): CA 61.743 61.743 58.067 3.676 RESID 55 (W): CB 27.960 27.960 30.613 -2.654 RESID 55 (W): H 8.160 8.160 8.422 -0.262 RESID 56 (E): N 117.397 117.397 120.643 -3.246 RESID 56 (E): HA 2.962 2.962 4.678 -1.716 RESID 56 (E): C 178.417 178.417 173.708 4.709 RESID 56 (E): CA 59.739 59.739 54.703 5.036 RESID 56 (E): CB 29.601 29.601 31.472 -1.871 RESID 56 (E): H 8.558 8.558 8.467 0.091 RESID 57 (E): HA 4.049 4.049 4.496 -0.447 RESID 57 (E): C 179.462 179.462 175.858 3.604 RESID 57 (E): CA 58.264 58.264 56.530 1.734 RESID 57 (E): CB 29.826 29.826 30.378 -0.552 RESID 58 (R): N 120.321 120.321 121.732 -1.411 RESID 58 (R): HA 3.922 3.922 4.096 -0.174 RESID 58 (R): C 178.832 178.832 174.457 4.375 RESID 58 (R): CA 58.846 58.846 55.519 3.327 RESID 58 (R): H 8.420 8.420 8.454 -0.034 RESID 59 (K): N 118.447 118.447 123.211 -4.764 RESID 59 (K): HA 3.681 3.681 4.812 -1.131 RESID 59 (K): C 176.846 176.846 174.695 2.151 RESID 59 (K): CA 57.540 57.540 56.530 1.010 RESID 59 (K): CB 30.572 30.572 34.163 -3.591 RESID 59 (K): H 8.436 8.436 8.345 0.091 RESID 60 (K): N 117.663 117.663 118.405 -0.742 RESID 60 (K): HA 3.817 3.817 4.916 -1.099 RESID 60 (K): C 177.762 177.762 175.238 2.524 RESID 60 (K): CA 59.207 59.207 54.595 4.612 RESID 60 (K): CB 32.269 32.269 34.460 -2.191 RESID 60 (K): H 6.904 6.904 8.376 -1.472 RESID 61 (S): N 110.383 110.383 114.716 -4.333 RESID 61 (S): HA 4.527 4.527 5.100 -0.573 RESID 61 (S): C 174.006 174.006 173.210 0.796 RESID 61 (S): CA 58.671 58.671 57.378 1.293 RESID 61 (S): CB 64.444 64.444 65.259 -0.815 RESID 61 (S): H 7.381 7.381 8.399 -1.018 RESID 62 (E): N 121.734 121.734 124.332 -2.598 RESID 62 (E): HA 3.681 3.681 4.658 -0.977 RESID 62 (E): C 172.751 172.751 174.816 -2.065 RESID 62 (E): CA 52.861 52.861 55.615 -2.754 RESID 62 (E): CB 30.206 30.206 30.614 -0.408 RESID 62 (E): H 7.625 7.625 9.374 -1.749 RESID 63 (P): HA 4.267 4.267 5.143 -0.876 RESID 63 (P): C 176.541 176.541 177.091 -0.550 RESID 63 (P): CA 64.621 64.621 61.047 3.574 RESID 63 (P): CB 31.452 31.452 35.508 -4.056 RESID 64 (W): N 115.298 115.298 120.922 -5.624 RESID 64 (W): HA 4.645 4.645 4.747 -0.102 RESID 64 (W): C 176.530 176.530 176.651 -0.121 RESID 64 (W): CA 56.604 56.604 57.834 -1.230 RESID 64 (W): CB 28.026 28.026 31.395 -3.369 RESID 64 (W): H 6.837 6.837 8.591 -1.754 RESID 65 (L): N 125.040 125.040 126.285 -1.245 RESID 65 (L): HA 4.149 4.149 4.410 -0.261 RESID 65 (L): C 177.528 177.528 175.499 2.029 RESID 65 (L): CA 56.277 56.277 55.508 0.769 RESID 65 (L): CB 43.152 43.152 42.808 0.344 RESID 65 (L): H 7.252 7.252 8.891 -1.639 RESID 66 (R): N 128.225 128.225 116.766 11.459 RESID 66 (R): HA 4.578 4.578 4.479 0.099 RESID 66 (R): C 175.757 175.757 175.776 -0.019 RESID 66 (R): CA 55.105 55.105 54.578 0.527 RESID 66 (R): CB 31.397 31.397 32.425 -1.028 RESID 66 (R): H 8.892 8.892 7.906 0.986 RESID 67 (L): N 127.896 127.896 120.970 6.926 RESID 67 (L): HA 3.560 3.560 4.083 -0.523 RESID 67 (L): C 175.383 175.383 175.905 -0.522 RESID 67 (L): CA 54.595 54.595 54.458 0.137 RESID 67 (L): H 8.328 8.328 8.368 -0.040 RESID 68 (D): HA 4.719 4.719 4.566 0.153 RESID 68 (D): C 174.373 174.373 175.716 -1.343 RESID 68 (D): CA 52.936 52.936 55.743 -2.807 RESID 68 (D): CB 41.363 41.363 40.852 0.511 RESID 69 (M): N 122.596 122.596 116.697 5.899 RESID 69 (M): HA 4.539 4.539 4.623 -0.084 RESID 69 (M): C 174.798 174.798 175.350 -0.552 RESID 69 (M): CA 53.657 53.657 53.741 -0.084 RESID 69 (M): CB 33.356 33.356 31.625 1.731 RESID 69 (M): H 8.777 8.777 7.979 0.798 RESID 70 (S): N 116.028 116.028 114.544 1.484 RESID 70 (S): HA 4.183 4.183 4.334 -0.151 RESID 70 (S): C 173.995 173.995 175.807 -1.812 RESID 70 (S): CA 58.683 58.683 59.404 -0.722 RESID 70 (S): CB 64.826 64.826 62.800 2.026 RESID 70 (S): H 8.179 8.179 7.656 0.523 RESID 71 (D): N 121.658 121.658 125.288 -3.630 RESID 71 (D): HA 3.788 3.788 4.236 -0.448 RESID 71 (D): C 176.757 176.757 175.428 1.329 RESID 71 (D): CA 57.426 57.426 54.058 3.368 RESID 71 (D): H 8.789 8.789 9.086 -0.297 RESID 72 (K): N 116.258 116.258 119.314 -3.056 RESID 72 (K): HA 3.751 3.751 4.844 -1.093 RESID 72 (K): C 178.882 178.882 174.621 4.261 RESID 72 (K): CA 59.891 59.891 53.178 6.713 RESID 72 (K): CB 32.195 32.195 32.921 -0.726 RESID 72 (K): H 7.876 7.876 8.098 -0.222 RESID 73 (A): HA 3.939 3.939 4.810 -0.871 RESID 73 (A): C 181.112 181.112 177.334 3.778 RESID 73 (A): CA 55.118 55.118 51.023 4.095 RESID 73 (A): CB 17.847 17.847 19.858 -2.011 RESID 74 (I): N 119.583 119.583 117.830 1.753 RESID 74 (I): HA 3.477 3.477 4.310 -0.833 RESID 74 (I): C 177.697 177.697 176.431 1.266 RESID 74 (I): CA 66.112 66.112 62.004 4.108 RESID 74 (I): CB 37.678 37.678 38.846 -1.168 RESID 74 (I): H 8.119 8.119 8.203 -0.084 RESID 75 (F): N 117.768 117.768 115.651 2.117 RESID 75 (F): HA 4.431 4.431 4.964 -0.533 RESID 75 (F): C 177.987 177.987 175.417 2.570 RESID 75 (F): CA 56.968 56.968 55.436 1.532 RESID 75 (F): CB 37.281 37.281 42.267 -4.986 RESID 75 (F): H 8.553 8.553 8.018 0.535 RESID 76 (R): N 117.370 117.370 120.808 -3.438 RESID 76 (R): HA 4.059 4.059 4.003 0.056 RESID 76 (R): C 177.520 177.520 178.468 -0.948 RESID 76 (R): CA 58.690 58.690 59.876 -1.186 RESID 76 (R): CB 30.417 30.417 29.907 0.510 RESID 76 (R): H 7.532 7.532 8.825 -1.293 RESID 77 (R): N 117.482 117.482 120.146 -2.664 RESID 77 (R): HA 3.967 3.967 4.056 -0.089 RESID 77 (R): C 176.168 176.168 178.034 -1.866 RESID 77 (R): CA 57.472 57.472 59.114 -1.642 RESID 77 (R): CB 31.746 31.746 29.727 2.019 RESID 77 (R): H 7.222 7.222 7.950 -0.728 RESID 78 (Y): N 116.126 116.126 122.201 -6.075 RESID 78 (Y): HA 5.333 5.333 4.257 1.076 RESID 78 (Y): C 172.361 172.361 178.083 -5.722 RESID 78 (Y): CB 38.546 38.546 38.026 0.520 RESID 78 (Y): H 8.823 8.823 7.827 0.996 RESID 79 (P): HA 4.441 4.441 4.059 0.382 RESID 79 (P): C 178.491 178.491 179.323 -0.832 RESID 79 (P): CA 64.854 64.854 66.257 -1.403 RESID 79 (P): CB 31.694 31.694 31.046 0.648 RESID 80 (H): N 115.604 115.604 117.464 -1.860 RESID 80 (H): HA 4.549 4.549 4.307 0.242 RESID 80 (H): C 176.202 176.202 177.578 -1.376 RESID 80 (H): CA 58.597 58.597 58.923 -0.326 RESID 80 (H): CB 29.685 29.685 29.576 0.109 RESID 80 (H): H 8.274 8.274 8.045 0.229 RESID 81 (L): N 120.646 120.646 121.679 -1.033 RESID 81 (L): HA 4.228 4.228 4.025 0.203 RESID 81 (L): C 175.906 175.906 178.686 -2.780 RESID 81 (L): CA 54.105 54.105 59.711 -5.606 RESID 81 (L): CB 41.759 41.759 41.784 -0.025 RESID 81 (L): H 7.609 7.609 8.347 -0.738 RESID 82 (R): N 125.478 125.478 119.833 5.645 RESID 82 (R): C 180.927 180.927 178.612 2.315 RESID 82 (R): H 7.079 7.079 8.259 -1.180 N HA C CA CB H RESID 3 (S): 0.932 ----- ----- ----- ----- -0.899 RESID 4 (P): ----- -0.783 1.021 1.109 -2.528 ----- RESID 5 (L): -0.912 -0.366 2.752 0.725 -1.849 -1.089 RESID 6 (S): -0.823 -0.309 2.533 0.998 -1.797 -0.105 RESID 7 (S): 1.195 -0.376 2.110 0.748 -1.324 -0.785 RESID 8 (E): -2.344 -0.095 2.443 0.573 -0.801 0.065 RESID 9 (S): -1.385 -0.128 2.624 1.025 -0.833 0.288 RESID 10 (E): 1.156 -0.071 0.210 1.055 -0.660 0.054 RESID 29 (A): 3.361 -0.345 -0.338 -0.687 -0.716 0.242 RESID 30 (A): 2.700 -0.318 -0.321 -0.277 -1.193 0.294 RESID 31 (L): -4.764 0.352 1.485 -2.961 1.149 -0.489 RESID 32 (H): -1.511 -0.229 3.190 ----- ----- 0.051 RESID 33 (A): ----- 0.023 ----- 3.162 1.610 ----- RESID 34 (E): ----- 0.010 ----- -1.315 2.345 ----- RESID 35 (G): -0.556 ----- ----- ----- ----- -0.023 RESID 36 (P): ----- -0.284 1.986 1.773 -0.386 ----- RESID 37 (L): -3.632 -0.423 -1.438 -3.126 -3.066 0.359 RESID 38 (A): -5.713 -0.925 1.114 1.927 -1.158 -1.123 RESID 39 (G): -1.358 ----- -1.038 -0.379 ----- 0.875 RESID 40 (L): -1.636 0.128 -0.932 ----- -2.367 0.616 RESID 41 (P): ----- 0.199 ----- -1.405 -1.134 ----- RESID 42 (V): 2.809 -0.114 ----- 2.144 0.788 -1.250 RESID 43 (T): -2.322 0.877 ----- -4.453 -56.712 0.419 RESID 44 (R): 3.239 -0.445 ----- 5.020 -1.147 1.198 RESID 45 (S): -0.560 -0.129 ----- 3.324 -0.489 0.528 RESID 46 (D): 1.844 0.043 1.462 2.953 3.389 -0.681 RESID 47 (A): 0.731 -0.328 1.140 2.102 1.950 -0.343 RESID 48 (R): -4.036 -0.404 1.450 2.939 -0.478 0.122 RESID 49 (V): 2.025 -0.726 4.013 7.692 0.454 -0.203 RESID 50 (L): ----- -0.275 5.869 4.847 0.137 ----- RESID 51 (I): ----- -0.642 3.851 4.738 0.937 ----- RESID 52 (F): 0.279 -0.551 2.324 4.831 -2.109 0.132 RESID 53 (N): -1.443 -0.492 3.745 2.899 -1.710 0.248 RESID 54 (E): 2.135 -0.413 2.764 3.783 -2.326 0.257 RESID 55 (W): 1.069 -0.675 1.443 3.676 -2.654 -0.262 RESID 56 (E): -3.246 -1.716 4.709 5.036 -1.871 0.091 RESID 57 (E): ----- -0.447 3.604 1.734 -0.552 ----- RESID 58 (R): -1.411 -0.174 4.375 3.327 ----- -0.034 RESID 59 (K): -4.764 -1.131 2.151 1.010 -3.591 0.091 RESID 60 (K): -0.742 -1.099 2.524 4.612 -2.191 -1.472 RESID 61 (S): -4.333 -0.573 0.796 1.293 -0.815 -1.018 RESID 62 (E): -2.598 -0.977 -2.065 -2.754 -0.408 -1.749 RESID 63 (P): ----- -0.876 -0.550 3.574 -4.056 ----- RESID 64 (W): -5.624 -0.102 -0.121 -1.230 -3.369 -1.754 RESID 65 (L): -1.245 -0.261 2.029 0.769 0.344 -1.639 RESID 66 (R): 11.459 0.099 -0.019 0.527 -1.028 0.986 RESID 67 (L): 6.926 -0.523 -0.522 0.137 ----- -0.040 RESID 68 (D): ----- 0.153 -1.343 -2.807 0.511 ----- RESID 69 (M): 5.899 -0.084 -0.552 -0.084 1.731 0.798 RESID 70 (S): 1.484 -0.151 -1.812 -0.722 2.026 0.523 RESID 71 (D): -3.630 -0.448 1.329 3.368 ----- -0.297 RESID 72 (K): -3.056 -1.093 4.261 6.713 -0.726 -0.222 RESID 73 (A): ----- -0.871 3.778 4.095 -2.011 ----- RESID 74 (I): 1.753 -0.833 1.266 4.108 -1.168 -0.084 RESID 75 (F): 2.117 -0.533 2.570 1.532 -4.986 0.535 RESID 76 (R): -3.438 0.056 -0.948 -1.186 0.510 -1.293 RESID 77 (R): -2.664 -0.089 -1.866 -1.642 2.019 -0.728 RESID 78 (Y): -6.075 1.076 -5.722 ----- 0.520 0.996 RESID 79 (P): ----- 0.382 -0.832 -1.403 0.648 ----- RESID 80 (H): -1.860 0.242 -1.376 -0.326 0.109 0.229 RESID 81 (L): -1.033 0.203 -2.780 -5.606 -0.025 -0.738 RESID 82 (R): 5.645 ----- 2.315 ----- ----- -1.180 DATA CS_STAT_INFO N RMS: 3.453 ppm Count: 50 Average Difference: 0.399 +/- 3.464 ppm DATA CS_STAT_INFO HA RMS: 0.571 ppm Count: 62 Average Difference: 0.295 +/- 0.493 ppm DATA CS_STAT_INFO C RMS: 2.494 ppm Count: 53 Average Difference: -1.145 +/- 2.237 ppm DATA CS_STAT_INFO CA RMS: 3.013 ppm Count: 57 Average Difference: -1.290 +/- 2.747 ppm DATA CS_STAT_INFO CB RMS: 7.860 ppm Count: 55 Average Difference: 1.720 +/- 7.740 ppm DATA CS_STAT_INFO HN RMS: 0.768 ppm Count: 50 Average Difference: 0.190 +/- 0.751 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 5.289 -0.847 RESID 2 (P): CA 62.895 62.895 64.001 -1.107 RESID 2 (P): CB 31.958 31.958 34.113 -2.155 RESID 3 (S): N 117.584 117.584 117.670 -0.086 RESID 3 (S): H 8.434 8.434 8.472 -0.038 RESID 4 (P): HA 4.442 4.442 4.479 -0.037 RESID 4 (P): C 176.912 176.912 176.950 -0.038 RESID 4 (P): CA 63.325 63.325 62.765 0.560 RESID 4 (P): CB 32.011 32.011 32.489 -0.478 RESID 5 (L): N 121.539 121.539 118.782 2.757 RESID 5 (L): HA 4.344 4.344 4.458 -0.114 RESID 5 (L): C 177.549 177.549 175.120 2.429 RESID 5 (L): CA 55.395 55.395 54.277 1.118 RESID 5 (L): CB 42.317 42.317 42.530 -0.213 RESID 5 (L): H 8.281 8.281 8.005 0.276 RESID 6 (S): N 116.435 116.435 117.252 -0.817 RESID 6 (S): HA 4.464 4.464 4.707 -0.243 RESID 6 (S): C 174.630 174.630 172.934 1.696 RESID 6 (S): CA 58.262 58.262 58.158 0.104 RESID 6 (S): CB 63.883 63.883 64.360 -0.477 RESID 6 (S): H 8.250 8.250 7.542 0.708 RESID 7 (S): N 117.774 117.774 116.782 0.992 RESID 7 (S): HA 4.481 4.481 4.762 -0.281 RESID 7 (S): C 174.630 174.630 173.018 1.612 RESID 7 (S): CA 58.511 58.511 57.852 0.659 RESID 7 (S): CB 63.827 63.827 65.612 -1.784 RESID 7 (S): H 8.392 8.392 8.043 0.349 RESID 8 (E): N 122.440 122.440 121.140 1.300 RESID 8 (E): HA 4.332 4.332 4.526 -0.194 RESID 8 (E): C 176.591 176.591 174.665 1.926 RESID 8 (E): CA 56.846 56.846 55.811 1.035 RESID 8 (E): CB 30.125 30.125 32.125 -2.000 RESID 8 (E): H 8.458 8.458 9.082 -0.624 RESID 9 (S): N 116.179 116.179 118.598 -2.419 RESID 9 (S): HA 4.449 4.449 4.631 -0.182 RESID 9 (S): C 174.763 174.763 172.247 2.516 RESID 9 (S): CA 58.455 58.455 57.878 0.577 RESID 9 (S): CB 64.002 64.002 64.873 -0.870 RESID 9 (S): H 8.280 8.280 8.239 0.041 RESID 10 (E): N 122.989 122.989 121.570 1.419 RESID 10 (E): HA 4.212 4.212 4.181 0.031 RESID 10 (E): C 176.344 176.344 174.859 1.485 RESID 10 (E): CA 56.967 56.967 55.588 1.379 RESID 10 (E): CB 30.176 30.176 31.659 -1.483 RESID 10 (E): H 8.488 8.488 8.038 0.450 RESID 29 (A): N 126.204 126.204 123.736 2.468 RESID 29 (A): HA 4.487 4.487 4.548 -0.061 RESID 29 (A): C 176.100 176.100 175.751 0.349 RESID 29 (A): CA 51.192 51.192 51.642 -0.450 RESID 29 (A): CB 20.176 20.176 20.388 -0.212 RESID 29 (A): H 8.570 8.570 8.196 0.374 RESID 30 (A): N 128.202 128.202 127.900 0.302 RESID 30 (A): HA 4.303 4.303 5.057 -0.754 RESID 30 (A): C 176.096 176.096 175.727 0.369 RESID 30 (A): CA 51.956 51.956 51.422 0.534 RESID 30 (A): CB 18.945 18.945 21.531 -2.586 RESID 30 (A): H 8.665 8.665 8.358 0.307 RESID 31 (L): N 120.119 120.119 121.992 -1.873 RESID 31 (L): HA 4.897 4.897 4.875 0.022 RESID 31 (L): C 178.865 178.865 176.132 2.733 RESID 31 (L): CA 52.051 52.051 54.936 -2.885 RESID 31 (L): CB 44.147 44.147 43.931 0.216 RESID 31 (L): H 8.034 8.034 8.954 -0.920 RESID 32 (H): N 122.302 122.302 119.704 2.598 RESID 32 (H): HA 4.186 4.186 4.968 -0.782 RESID 32 (H): C 177.524 177.524 172.771 4.753 RESID 32 (H): H 8.573 8.573 7.996 0.577 RESID 33 (A): HA 4.411 4.411 4.507 -0.096 RESID 33 (A): CA 53.433 53.433 51.102 2.331 RESID 33 (A): CB 20.342 20.342 20.898 -0.556 RESID 34 (E): HA 4.684 4.684 4.451 0.233 RESID 34 (E): CA 54.841 54.841 56.512 -1.671 RESID 34 (E): CB 33.102 33.102 29.804 3.298 RESID 35 (G): N 108.193 108.193 112.262 -4.069 RESID 35 (G): H 8.661 8.661 8.408 0.253 RESID 36 (P): HA 4.278 4.278 4.484 -0.206 RESID 36 (P): C 177.885 177.885 176.182 1.703 RESID 36 (P): CA 64.598 64.598 63.346 1.252 RESID 36 (P): CB 31.945 31.945 32.407 -0.462 RESID 37 (L): N 117.378 117.378 123.721 -6.343 RESID 37 (L): HA 4.256 4.256 4.541 -0.285 RESID 37 (L): C 174.928 174.928 176.972 -2.044 RESID 37 (L): CA 52.682 52.682 55.170 -2.488 RESID 37 (L): CB 40.999 40.999 42.321 -1.322 RESID 37 (L): H 8.557 8.557 8.305 0.252 RESID 38 (A): N 120.501 120.501 124.055 -3.554 RESID 38 (A): HA 3.476 3.476 4.481 -1.005 RESID 38 (A): C 178.760 178.760 177.623 1.137 RESID 38 (A): CA 53.756 53.756 52.591 1.165 RESID 38 (A): CB 17.949 17.949 19.755 -1.806 RESID 38 (A): H 7.202 7.202 7.705 -0.503 RESID 39 (G): N 108.963 108.963 111.828 -2.865 RESID 39 (G): C 173.272 173.272 174.427 -1.155 RESID 39 (G): CA 45.183 45.183 45.206 -0.024 RESID 39 (G): H 8.942 8.942 8.417 0.525 RESID 40 (L): N 120.080 120.080 123.441 -3.361 RESID 40 (L): HA 4.830 4.830 4.315 0.515 RESID 40 (L): C 174.422 174.422 176.670 -2.248 RESID 40 (L): CB 41.282 41.282 42.404 -1.122 RESID 40 (L): H 8.216 8.216 7.955 0.261 RESID 41 (P): HA 4.803 4.803 4.538 0.265 RESID 41 (P): CA 61.528 61.528 62.819 -1.291 RESID 41 (P): CB 31.384 31.384 32.219 -0.835 RESID 42 (V): N 121.846 121.846 117.934 3.912 RESID 42 (V): HA 3.510 3.510 3.654 -0.144 RESID 42 (V): CA 65.888 65.888 64.432 1.456 RESID 42 (V): CB 31.208 31.208 30.283 0.925 RESID 42 (V): H 7.784 7.784 8.794 -1.010 RESID 43 (T): N 109.158 109.158 113.864 -4.706 RESID 43 (T): HA 4.996 4.996 4.112 0.884 RESID 43 (T): CA 59.964 59.964 64.479 -4.515 RESID 43 (T): CB 12.133 12.133 69.102 -56.969 RESID 43 (T): H 8.911 8.911 7.880 1.031 RESID 44 (R): N 120.175 120.175 116.354 3.821 RESID 44 (R): HA 3.936 3.936 4.340 -0.404 RESID 44 (R): CA 60.596 60.596 56.028 4.568 RESID 44 (R): CB 29.617 29.617 30.482 -0.865 RESID 44 (R): H 9.305 9.305 8.546 0.759 RESID 45 (S): N 114.367 114.367 117.372 -3.005 RESID 45 (S): HA 4.118 4.118 4.411 -0.293 RESID 45 (S): CA 62.355 62.355 57.382 4.973 RESID 45 (S): CB 62.355 62.355 60.773 1.582 RESID 45 (S): H 8.192 8.192 7.584 0.608 RESID 46 (D): N 120.511 120.511 126.356 -5.845 RESID 46 (D): HA 4.396 4.396 4.489 -0.093 RESID 46 (D): C 177.220 177.220 174.920 2.300 RESID 46 (D): CA 58.113 58.113 54.399 3.714 RESID 46 (D): CB 43.287 43.287 42.179 1.107 RESID 46 (D): H 7.354 7.354 8.627 -1.273 RESID 47 (A): N 120.606 120.606 119.803 0.803 RESID 47 (A): HA 3.736 3.736 4.422 -0.686 RESID 47 (A): C 178.603 178.603 176.187 2.416 RESID 47 (A): CA 54.879 54.879 51.600 3.279 RESID 47 (A): CB 19.739 19.739 21.130 -1.391 RESID 47 (A): H 7.838 7.838 7.419 0.419 RESID 48 (R): N 116.233 116.233 120.024 -3.791 RESID 48 (R): HA 3.796 3.796 4.581 -0.785 RESID 48 (R): C 177.903 177.903 175.401 2.502 RESID 48 (R): CA 61.517 61.517 57.428 4.089 RESID 48 (R): CB 30.351 30.351 32.157 -1.806 RESID 48 (R): H 8.060 8.060 8.310 -0.250 RESID 49 (V): N 119.026 119.026 118.838 0.188 RESID 49 (V): HA 3.636 3.636 4.499 -0.863 RESID 49 (V): C 177.817 177.817 174.313 3.504 RESID 49 (V): CA 67.018 67.018 59.396 7.622 RESID 49 (V): CB 31.821 31.821 31.450 0.371 RESID 49 (V): H 7.413 7.413 7.757 -0.344 RESID 50 (L): HA 4.113 4.113 4.562 -0.449 RESID 50 (L): C 180.992 180.992 174.998 5.994 RESID 50 (L): CA 58.382 58.382 54.107 4.275 RESID 50 (L): CB 41.668 41.668 41.752 -0.084 RESID 51 (I): HA 3.698 3.698 4.351 -0.653 RESID 51 (I): C 178.708 178.708 174.839 3.869 RESID 51 (I): CA 65.868 65.868 61.195 4.673 RESID 51 (I): CB 38.755 38.755 39.129 -0.374 RESID 52 (F): N 123.370 123.370 120.181 3.189 RESID 52 (F): HA 4.174 4.174 4.552 -0.378 RESID 52 (F): C 176.998 176.998 176.590 0.408 RESID 52 (F): CA 62.566 62.566 57.809 4.757 RESID 52 (F): CB 39.295 39.295 39.255 0.040 RESID 52 (F): H 8.748 8.748 8.381 0.367 RESID 53 (N): N 117.944 117.944 119.902 -1.958 RESID 53 (N): HA 4.478 4.478 4.480 -0.002 RESID 53 (N): C 178.706 178.706 176.195 2.511 RESID 53 (N): CA 56.027 56.027 55.726 0.301 RESID 53 (N): CB 37.883 37.883 38.119 -0.236 RESID 53 (N): H 8.990 8.990 8.363 0.627 RESID 54 (E): N 121.168 121.168 118.369 2.799 RESID 54 (E): HA 4.123 4.123 4.358 -0.235 RESID 54 (E): C 177.753 177.753 176.536 1.217 RESID 54 (E): CA 59.415 59.415 56.853 2.562 RESID 54 (E): CB 30.146 30.146 29.343 0.803 RESID 54 (E): H 8.177 8.177 8.380 -0.203 RESID 55 (W): N 122.549 122.549 121.319 1.230 RESID 55 (W): HA 4.018 4.018 4.856 -0.838 RESID 55 (W): C 176.647 176.647 175.585 1.062 RESID 55 (W): CA 61.743 61.743 57.518 4.225 RESID 55 (W): CB 27.960 27.960 28.357 -0.397 RESID 55 (W): H 8.160 8.160 7.431 0.729 RESID 56 (E): N 117.397 117.397 121.172 -3.775 RESID 56 (E): HA 2.962 2.962 4.708 -1.746 RESID 56 (E): C 178.417 178.417 175.148 3.269 RESID 56 (E): CA 59.739 59.739 54.913 4.826 RESID 56 (E): CB 29.601 29.601 30.553 -0.952 RESID 56 (E): H 8.558 8.558 7.855 0.703 RESID 57 (E): HA 4.049 4.049 4.433 -0.384 RESID 57 (E): C 179.462 179.462 176.978 2.484 RESID 57 (E): CA 58.264 58.264 56.561 1.703 RESID 57 (E): CB 29.826 29.826 30.436 -0.610 RESID 58 (R): N 120.321 120.321 119.860 0.461 RESID 58 (R): HA 3.922 3.922 4.120 -0.198 RESID 58 (R): C 178.832 178.832 176.142 2.690 RESID 58 (R): CA 58.846 58.846 56.486 2.360 RESID 58 (R): H 8.420 8.420 8.904 -0.484 RESID 59 (K): N 118.447 118.447 119.124 -0.677 RESID 59 (K): HA 3.681 3.681 5.226 -1.545 RESID 59 (K): C 176.846 176.846 176.107 0.739 RESID 59 (K): CA 57.540 57.540 55.971 1.569 RESID 59 (K): CB 30.572 30.572 34.701 -4.129 RESID 59 (K): H 8.436 8.436 8.775 -0.339 RESID 60 (K): N 117.663 117.663 119.133 -1.470 RESID 60 (K): HA 3.817 3.817 4.996 -1.179 RESID 60 (K): C 177.762 177.762 174.939 2.823 RESID 60 (K): CA 59.207 59.207 55.448 3.759 RESID 60 (K): CB 32.269 32.269 34.757 -2.488 RESID 60 (K): H 6.904 6.904 8.379 -1.475 RESID 61 (S): N 110.383 110.383 114.904 -4.521 RESID 61 (S): HA 4.527 4.527 5.118 -0.591 RESID 61 (S): C 174.006 174.006 172.854 1.152 RESID 61 (S): CA 58.671 58.671 57.404 1.267 RESID 61 (S): CB 64.444 64.444 65.338 -0.894 RESID 61 (S): H 7.381 7.381 8.488 -1.107 RESID 62 (E): N 121.734 121.734 122.405 -0.671 RESID 62 (E): HA 3.681 3.681 4.703 -1.022 RESID 62 (E): C 172.751 172.751 174.590 -1.839 RESID 62 (E): CA 52.861 52.861 55.514 -2.653 RESID 62 (E): CB 30.206 30.206 30.889 -0.683 RESID 62 (E): H 7.625 7.625 9.420 -1.795 RESID 63 (P): HA 4.267 4.267 5.065 -0.798 RESID 63 (P): C 176.541 176.541 176.917 -0.376 RESID 63 (P): CA 64.621 64.621 61.701 2.920 RESID 63 (P): CB 31.452 31.452 35.810 -4.358 RESID 64 (W): N 115.298 115.298 120.906 -5.608 RESID 64 (W): HA 4.645 4.645 4.792 -0.147 RESID 64 (W): C 176.530 176.530 176.414 0.116 RESID 64 (W): CA 56.604 56.604 57.753 -1.149 RESID 64 (W): CB 28.026 28.026 31.579 -3.554 RESID 64 (W): H 6.837 6.837 8.583 -1.746 RESID 65 (L): N 125.040 125.040 125.332 -0.292 RESID 65 (L): HA 4.149 4.149 4.488 -0.339 RESID 65 (L): C 177.528 177.528 175.324 2.204 RESID 65 (L): CA 56.277 56.277 55.092 1.185 RESID 65 (L): CB 43.152 43.152 42.943 0.209 RESID 65 (L): H 7.252 7.252 8.872 -1.620 RESID 66 (R): N 128.225 128.225 117.743 10.482 RESID 66 (R): HA 4.578 4.578 4.504 0.074 RESID 66 (R): C 175.757 175.757 175.835 -0.078 RESID 66 (R): CA 55.105 55.105 54.584 0.521 RESID 66 (R): CB 31.397 31.397 32.483 -1.086 RESID 66 (R): H 8.892 8.892 7.926 0.966 RESID 67 (L): N 127.896 127.896 121.390 6.506 RESID 67 (L): HA 3.560 3.560 4.069 -0.509 RESID 67 (L): C 175.383 175.383 175.945 -0.562 RESID 67 (L): CA 54.595 54.595 54.526 0.069 RESID 67 (L): H 8.328 8.328 8.396 -0.068 RESID 68 (D): HA 4.719 4.719 4.588 0.131 RESID 68 (D): C 174.373 174.373 175.899 -1.526 RESID 68 (D): CA 52.936 52.936 55.646 -2.710 RESID 68 (D): CB 41.363 41.363 40.811 0.552 RESID 69 (M): N 122.596 122.596 116.972 5.624 RESID 69 (M): HA 4.539 4.539 4.614 -0.075 RESID 69 (M): C 174.798 174.798 175.448 -0.650 RESID 69 (M): CA 53.657 53.657 54.096 -0.439 RESID 69 (M): CB 33.356 33.356 32.024 1.332 RESID 69 (M): H 8.777 8.777 7.938 0.839 RESID 70 (S): N 116.028 116.028 114.915 1.113 RESID 70 (S): HA 4.183 4.183 4.446 -0.263 RESID 70 (S): C 173.995 173.995 175.456 -1.461 RESID 70 (S): CA 58.683 58.683 59.328 -0.645 RESID 70 (S): CB 64.826 64.826 62.606 2.220 RESID 70 (S): H 8.179 8.179 7.628 0.551 RESID 71 (D): N 121.658 121.658 125.898 -4.240 RESID 71 (D): HA 3.788 3.788 4.393 -0.605 RESID 71 (D): C 176.757 176.757 175.471 1.286 RESID 71 (D): CA 57.426 57.426 54.080 3.346 RESID 71 (D): H 8.789 8.789 9.034 -0.245 RESID 72 (K): N 116.258 116.258 120.021 -3.763 RESID 72 (K): HA 3.751 3.751 4.884 -1.133 RESID 72 (K): C 178.882 178.882 174.684 4.198 RESID 72 (K): CA 59.891 59.891 53.349 6.543 RESID 72 (K): CB 32.195 32.195 33.725 -1.530 RESID 72 (K): H 7.876 7.876 7.955 -0.079 RESID 73 (A): HA 3.939 3.939 4.619 -0.680 RESID 73 (A): C 181.112 181.112 177.704 3.408 RESID 73 (A): CA 55.118 55.118 51.613 3.505 RESID 73 (A): CB 17.847 17.847 19.586 -1.739 RESID 74 (I): N 119.583 119.583 116.462 3.121 RESID 74 (I): HA 3.477 3.477 4.454 -0.977 RESID 74 (I): C 177.697 177.697 176.407 1.290 RESID 74 (I): CA 66.112 66.112 61.447 4.665 RESID 74 (I): CB 37.678 37.678 39.164 -1.486 RESID 74 (I): H 8.119 8.119 8.522 -0.403 RESID 75 (F): N 117.768 117.768 116.132 1.636 RESID 75 (F): HA 4.431 4.431 4.874 -0.443 RESID 75 (F): C 177.987 177.987 175.401 2.586 RESID 75 (F): CA 56.968 56.968 55.472 1.496 RESID 75 (F): CB 37.281 37.281 42.267 -4.986 RESID 75 (F): H 8.553 8.553 7.980 0.573 RESID 76 (R): N 117.370 117.370 121.522 -4.152 RESID 76 (R): HA 4.059 4.059 4.010 0.049 RESID 76 (R): C 177.520 177.520 178.229 -0.709 RESID 76 (R): CA 58.690 58.690 59.968 -1.278 RESID 76 (R): CB 30.417 30.417 30.016 0.401 RESID 76 (R): H 7.532 7.532 8.891 -1.359 RESID 77 (R): N 117.482 117.482 119.420 -1.938 RESID 77 (R): HA 3.967 3.967 4.011 -0.044 RESID 77 (R): C 176.168 176.168 178.307 -2.139 RESID 77 (R): CA 57.472 57.472 59.397 -1.925 RESID 77 (R): CB 31.746 31.746 29.713 2.033 RESID 77 (R): H 7.222 7.222 8.326 -1.104 RESID 78 (Y): N 116.126 116.126 122.404 -6.278 RESID 78 (Y): HA 5.333 5.333 4.244 1.089 RESID 78 (Y): C 172.361 172.361 178.046 -5.685 RESID 78 (Y): CB 38.546 38.546 37.946 0.600 RESID 78 (Y): H 8.823 8.823 7.834 0.989 RESID 79 (P): HA 4.441 4.441 3.884 0.557 RESID 79 (P): C 178.491 178.491 179.395 -0.904 RESID 79 (P): CA 64.854 64.854 66.170 -1.316 RESID 79 (P): CB 31.694 31.694 31.018 0.676 RESID 80 (H): N 115.604 115.604 117.294 -1.690 RESID 80 (H): HA 4.549 4.549 4.263 0.286 RESID 80 (H): C 176.202 176.202 177.595 -1.393 RESID 80 (H): CA 58.597 58.597 59.465 -0.868 RESID 80 (H): CB 29.685 29.685 29.881 -0.196 RESID 80 (H): H 8.274 8.274 8.209 0.065 RESID 81 (L): N 120.646 120.646 121.708 -1.062 RESID 81 (L): HA 4.228 4.228 3.999 0.229 RESID 81 (L): C 175.906 175.906 178.564 -2.658 RESID 81 (L): CA 54.105 54.105 59.756 -5.651 RESID 81 (L): CB 41.759 41.759 41.957 -0.198 RESID 81 (L): H 7.609 7.609 8.182 -0.573 RESID 82 (R): N 125.478 125.478 119.637 5.841 RESID 82 (R): C 180.927 180.927 178.622 2.305 RESID 82 (R): H 7.079 7.079 8.389 -1.310 N HA C CA CB H RESID 3 (S): -0.086 ----- ----- ----- ----- -0.038 RESID 4 (P): ----- -0.037 -0.038 0.560 -0.478 ----- RESID 5 (L): 2.757 -0.114 2.429 1.118 -0.213 0.276 RESID 6 (S): -0.817 -0.243 1.696 0.104 -0.477 0.708 RESID 7 (S): 0.992 -0.281 1.612 0.659 -1.784 0.349 RESID 8 (E): 1.300 -0.194 1.926 1.035 -2.000 -0.624 RESID 9 (S): -2.419 -0.182 2.516 0.577 -0.870 0.041 RESID 10 (E): 1.419 0.031 1.485 1.379 -1.483 0.450 RESID 29 (A): 2.468 -0.061 0.349 -0.450 -0.212 0.374 RESID 30 (A): 0.302 -0.754 0.369 0.534 -2.586 0.307 RESID 31 (L): -1.873 0.022 2.733 -2.885 0.216 -0.920 RESID 32 (H): 2.598 -0.782 4.753 ----- ----- 0.577 RESID 33 (A): ----- -0.096 ----- 2.331 -0.556 ----- RESID 34 (E): ----- 0.233 ----- -1.671 3.298 ----- RESID 35 (G): -4.069 ----- ----- ----- ----- 0.253 RESID 36 (P): ----- -0.206 1.703 1.252 -0.462 ----- RESID 37 (L): -6.343 -0.285 -2.044 -2.488 -1.322 0.252 RESID 38 (A): -3.554 -1.005 1.137 1.165 -1.806 -0.503 RESID 39 (G): -2.865 ----- -1.155 -0.024 ----- 0.525 RESID 40 (L): -3.361 0.515 -2.248 ----- -1.122 0.261 RESID 41 (P): ----- 0.265 ----- -1.291 -0.835 ----- RESID 42 (V): 3.912 -0.144 ----- 1.456 0.925 -1.010 RESID 43 (T): -4.706 0.884 ----- -4.515 -56.969 1.031 RESID 44 (R): 3.821 -0.404 ----- 4.568 -0.865 0.759 RESID 45 (S): -3.005 -0.293 ----- 4.973 1.582 0.608 RESID 46 (D): -5.845 -0.093 2.300 3.714 1.107 -1.273 RESID 47 (A): 0.803 -0.686 2.416 3.279 -1.391 0.419 RESID 48 (R): -3.791 -0.785 2.502 4.089 -1.806 -0.250 RESID 49 (V): 0.188 -0.863 3.504 7.622 0.371 -0.344 RESID 50 (L): ----- -0.449 5.994 4.275 -0.084 ----- RESID 51 (I): ----- -0.653 3.869 4.673 -0.374 ----- RESID 52 (F): 3.189 -0.378 0.408 4.757 0.040 0.367 RESID 53 (N): -1.958 -0.002 2.511 0.301 -0.236 0.627 RESID 54 (E): 2.799 -0.235 1.217 2.562 0.803 -0.203 RESID 55 (W): 1.230 -0.838 1.062 4.225 -0.397 0.729 RESID 56 (E): -3.775 -1.746 3.269 4.826 -0.952 0.703 RESID 57 (E): ----- -0.384 2.484 1.703 -0.610 ----- RESID 58 (R): 0.461 -0.198 2.690 2.360 ----- -0.484 RESID 59 (K): -0.677 -1.545 0.739 1.569 -4.129 -0.339 RESID 60 (K): -1.470 -1.179 2.823 3.759 -2.488 -1.475 RESID 61 (S): -4.521 -0.591 1.152 1.267 -0.894 -1.107 RESID 62 (E): -0.671 -1.022 -1.839 -2.653 -0.683 -1.795 RESID 63 (P): ----- -0.798 -0.376 2.920 -4.358 ----- RESID 64 (W): -5.608 -0.147 0.116 -1.149 -3.554 -1.746 RESID 65 (L): -0.292 -0.339 2.204 1.185 0.209 -1.620 RESID 66 (R): 10.482 0.074 -0.078 0.521 -1.086 0.966 RESID 67 (L): 6.506 -0.509 -0.562 0.069 ----- -0.068 RESID 68 (D): ----- 0.131 -1.526 -2.710 0.552 ----- RESID 69 (M): 5.624 -0.075 -0.650 -0.439 1.332 0.839 RESID 70 (S): 1.113 -0.263 -1.461 -0.645 2.220 0.551 RESID 71 (D): -4.240 -0.605 1.286 3.346 ----- -0.245 RESID 72 (K): -3.763 -1.133 4.198 6.543 -1.530 -0.079 RESID 73 (A): ----- -0.680 3.408 3.505 -1.739 ----- RESID 74 (I): 3.121 -0.977 1.290 4.665 -1.486 -0.403 RESID 75 (F): 1.636 -0.443 2.586 1.496 -4.986 0.573 RESID 76 (R): -4.152 0.049 -0.709 -1.278 0.401 -1.359 RESID 77 (R): -1.938 -0.044 -2.139 -1.925 2.033 -1.104 RESID 78 (Y): -6.278 1.089 -5.685 ----- 0.600 0.989 RESID 79 (P): ----- 0.557 -0.904 -1.316 0.676 ----- RESID 80 (H): -1.690 0.286 -1.393 -0.868 -0.196 0.065 RESID 81 (L): -1.062 0.229 -2.658 -5.651 -0.198 -0.573 RESID 82 (R): 5.841 ----- 2.305 ----- ----- -1.310 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 50 Average Difference: 0.445 +/- 3.630 ppm DATA CS_STAT_INFO HA RMS: 0.610 ppm Count: 62 Average Difference: 0.303 +/- 0.533 ppm DATA CS_STAT_INFO C RMS: 2.370 ppm Count: 53 Average Difference: -1.011 +/- 2.164 ppm DATA CS_STAT_INFO CA RMS: 2.949 ppm Count: 57 Average Difference: -1.191 +/- 2.721 ppm DATA CS_STAT_INFO CB RMS: 7.863 ppm Count: 55 Average Difference: 1.691 +/- 7.750 ppm DATA CS_STAT_INFO HN RMS: 0.791 ppm Count: 50 Average Difference: 0.105 +/- 0.792 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.804 -0.362 RESID 2 (P): CA 62.895 62.895 62.724 0.171 RESID 2 (P): CB 31.958 31.958 32.780 -0.822 RESID 3 (S): N 117.584 117.584 116.361 1.223 RESID 3 (S): H 8.434 8.434 8.700 -0.266 RESID 4 (P): HA 4.442 4.442 4.484 -0.042 RESID 4 (P): C 176.912 176.912 175.883 1.029 RESID 4 (P): CA 63.325 63.325 63.670 -0.346 RESID 4 (P): CB 32.011 32.011 31.725 0.286 RESID 5 (L): N 121.539 121.539 125.218 -3.679 RESID 5 (L): HA 4.344 4.344 4.454 -0.110 RESID 5 (L): C 177.549 177.549 175.966 1.583 RESID 5 (L): CA 55.395 55.395 53.820 1.575 RESID 5 (L): CB 42.317 42.317 43.140 -0.823 RESID 5 (L): H 8.281 8.281 8.602 -0.321 RESID 6 (S): N 116.435 116.435 117.594 -1.159 RESID 6 (S): HA 4.464 4.464 4.560 -0.096 RESID 6 (S): C 174.630 174.630 174.041 0.589 RESID 6 (S): CA 58.262 58.262 57.709 0.553 RESID 6 (S): CB 63.883 63.883 62.154 1.729 RESID 6 (S): H 8.250 8.250 8.806 -0.556 RESID 7 (S): N 117.774 117.774 119.676 -1.902 RESID 7 (S): HA 4.481 4.481 4.472 0.009 RESID 7 (S): C 174.630 174.630 173.984 0.646 RESID 7 (S): CA 58.511 58.511 59.085 -0.574 RESID 7 (S): CB 63.827 63.827 63.812 0.015 RESID 7 (S): H 8.392 8.392 8.373 0.019 RESID 8 (E): N 122.440 122.440 120.773 1.667 RESID 8 (E): HA 4.332 4.332 4.439 -0.107 RESID 8 (E): C 176.591 176.591 174.784 1.807 RESID 8 (E): CA 56.846 56.846 55.027 1.819 RESID 8 (E): CB 30.125 30.125 30.661 -0.536 RESID 8 (E): H 8.458 8.458 8.356 0.102 RESID 9 (S): N 116.179 116.179 113.912 2.267 RESID 9 (S): HA 4.449 4.449 4.498 -0.049 RESID 9 (S): C 174.763 174.763 173.353 1.410 RESID 9 (S): CA 58.455 58.455 58.245 0.211 RESID 9 (S): CB 64.002 64.002 64.261 -0.259 RESID 9 (S): H 8.280 8.280 9.085 -0.805 RESID 10 (E): N 122.989 122.989 122.356 0.633 RESID 10 (E): HA 4.212 4.212 4.460 -0.248 RESID 10 (E): C 176.344 176.344 175.863 0.481 RESID 10 (E): CA 56.967 56.967 55.992 0.975 RESID 10 (E): CB 30.176 30.176 29.751 0.425 RESID 10 (E): H 8.488 8.488 8.963 -0.475 RESID 29 (A): N 126.204 126.204 123.174 3.030 RESID 29 (A): HA 4.487 4.487 4.651 -0.164 RESID 29 (A): C 176.100 176.100 175.549 0.551 RESID 29 (A): CA 51.192 51.192 51.565 -0.373 RESID 29 (A): CB 20.176 20.176 21.356 -1.180 RESID 29 (A): H 8.570 8.570 8.221 0.349 RESID 30 (A): N 128.202 128.202 127.660 0.542 RESID 30 (A): HA 4.303 4.303 5.016 -0.713 RESID 30 (A): C 176.096 176.096 175.443 0.653 RESID 30 (A): CA 51.956 51.956 51.629 0.327 RESID 30 (A): CB 18.945 18.945 19.838 -0.893 RESID 30 (A): H 8.665 8.665 8.422 0.243 RESID 31 (L): N 120.119 120.119 124.507 -4.388 RESID 31 (L): HA 4.897 4.897 5.060 -0.163 RESID 31 (L): C 178.865 178.865 175.874 2.991 RESID 31 (L): CA 52.051 52.051 55.169 -3.118 RESID 31 (L): CB 44.147 44.147 44.092 0.055 RESID 31 (L): H 8.034 8.034 8.890 -0.856 RESID 32 (H): N 122.302 122.302 120.624 1.678 RESID 32 (H): HA 4.186 4.186 4.265 -0.079 RESID 32 (H): C 177.524 177.524 172.926 4.598 RESID 32 (H): H 8.573 8.573 7.143 1.430 RESID 33 (A): HA 4.411 4.411 4.150 0.261 RESID 33 (A): CA 53.433 53.433 51.852 1.581 RESID 33 (A): CB 20.342 20.342 17.585 2.757 RESID 34 (E): HA 4.684 4.684 4.385 0.299 RESID 34 (E): CA 54.841 54.841 55.858 -1.017 RESID 34 (E): CB 33.102 33.102 30.339 2.763 RESID 35 (G): N 108.193 108.193 107.627 0.566 RESID 35 (G): H 8.661 8.661 8.445 0.216 RESID 36 (P): HA 4.278 4.278 4.698 -0.420 RESID 36 (P): C 177.885 177.885 175.627 2.258 RESID 36 (P): CA 64.598 64.598 62.953 1.645 RESID 36 (P): CB 31.945 31.945 32.841 -0.896 RESID 37 (L): N 117.378 117.378 122.830 -5.452 RESID 37 (L): HA 4.256 4.256 4.812 -0.556 RESID 37 (L): C 174.928 174.928 175.162 -0.234 RESID 37 (L): CA 52.682 52.682 54.601 -1.919 RESID 37 (L): CB 40.999 40.999 44.320 -3.321 RESID 37 (L): H 8.557 8.557 8.880 -0.323 RESID 38 (A): N 120.501 120.501 125.979 -5.478 RESID 38 (A): HA 3.476 3.476 4.895 -1.419 RESID 38 (A): C 178.760 178.760 175.940 2.820 RESID 38 (A): CA 53.756 53.756 51.501 2.255 RESID 38 (A): CB 17.949 17.949 21.271 -3.322 RESID 38 (A): H 7.202 7.202 8.581 -1.379 RESID 39 (G): N 108.963 108.963 109.771 -0.808 RESID 39 (G): C 173.272 173.272 173.523 -0.251 RESID 39 (G): CA 45.183 45.183 45.099 0.084 RESID 39 (G): H 8.942 8.942 8.856 0.086 RESID 40 (L): N 120.080 120.080 121.237 -1.157 RESID 40 (L): HA 4.830 4.830 4.681 0.149 RESID 40 (L): C 174.422 174.422 175.049 -0.627 RESID 40 (L): CB 41.282 41.282 43.639 -2.357 RESID 40 (L): H 8.216 8.216 7.907 0.309 RESID 41 (P): HA 4.803 4.803 4.336 0.467 RESID 41 (P): CA 61.528 61.528 63.096 -1.568 RESID 41 (P): CB 31.384 31.384 32.475 -1.091 RESID 42 (V): N 121.846 121.846 120.698 1.148 RESID 42 (V): HA 3.510 3.510 3.931 -0.421 RESID 42 (V): CA 65.888 65.888 62.767 3.121 RESID 42 (V): CB 31.208 31.208 31.755 -0.547 RESID 42 (V): H 7.784 7.784 8.324 -0.540 RESID 43 (T): N 109.158 109.158 112.440 -3.282 RESID 43 (T): HA 4.996 4.996 4.189 0.807 RESID 43 (T): CA 59.964 59.964 63.387 -3.423 RESID 43 (T): CB 12.133 12.133 69.187 -57.054 RESID 43 (T): H 8.911 8.911 8.289 0.622 RESID 44 (R): N 120.175 120.175 117.781 2.394 RESID 44 (R): HA 3.936 3.936 4.421 -0.485 RESID 44 (R): CA 60.596 60.596 56.021 4.575 RESID 44 (R): CB 29.617 29.617 30.829 -1.212 RESID 44 (R): H 9.305 9.305 8.204 1.101 RESID 45 (S): N 114.367 114.367 118.449 -4.082 RESID 45 (S): HA 4.118 4.118 4.427 -0.309 RESID 45 (S): CA 62.355 62.355 58.537 3.818 RESID 45 (S): CB 62.355 62.355 62.482 -0.127 RESID 45 (S): H 8.192 8.192 8.025 0.167 RESID 46 (D): N 120.511 120.511 128.566 -8.055 RESID 46 (D): HA 4.396 4.396 4.745 -0.349 RESID 46 (D): C 177.220 177.220 175.052 2.168 RESID 46 (D): CA 58.113 58.113 53.974 4.139 RESID 46 (D): CB 43.287 43.287 42.412 0.875 RESID 46 (D): H 7.354 7.354 8.530 -1.176 RESID 47 (A): N 120.606 120.606 127.987 -7.381 RESID 47 (A): HA 3.736 3.736 4.455 -0.719 RESID 47 (A): C 178.603 178.603 177.545 1.058 RESID 47 (A): CA 54.879 54.879 51.899 2.980 RESID 47 (A): CB 19.739 19.739 20.106 -0.367 RESID 47 (A): H 7.838 7.838 8.809 -0.971 RESID 48 (R): N 116.233 116.233 119.062 -2.829 RESID 48 (R): HA 3.796 3.796 4.236 -0.440 RESID 48 (R): C 177.903 177.903 176.339 1.564 RESID 48 (R): CA 61.517 61.517 57.664 3.853 RESID 48 (R): CB 30.351 30.351 30.882 -0.531 RESID 48 (R): H 8.060 8.060 8.167 -0.107 RESID 49 (V): N 119.026 119.026 120.231 -1.205 RESID 49 (V): HA 3.636 3.636 4.460 -0.824 RESID 49 (V): C 177.817 177.817 174.123 3.694 RESID 49 (V): CA 67.018 67.018 58.758 8.260 RESID 49 (V): CB 31.821 31.821 33.107 -1.286 RESID 49 (V): H 7.413 7.413 7.472 -0.059 RESID 50 (L): HA 4.113 4.113 4.658 -0.545 RESID 50 (L): C 180.992 180.992 175.609 5.383 RESID 50 (L): CA 58.382 58.382 53.114 5.268 RESID 50 (L): CB 41.668 41.668 41.599 0.069 RESID 51 (I): HA 3.698 3.698 4.295 -0.597 RESID 51 (I): C 178.708 178.708 175.405 3.303 RESID 51 (I): CA 65.868 65.868 61.521 4.347 RESID 51 (I): CB 38.755 38.755 38.445 0.310 RESID 52 (F): N 123.370 123.370 118.642 4.728 RESID 52 (F): HA 4.174 4.174 4.381 -0.207 RESID 52 (F): C 176.998 176.998 176.035 0.963 RESID 52 (F): CA 62.566 62.566 58.768 3.798 RESID 52 (F): CB 39.295 39.295 39.048 0.247 RESID 52 (F): H 8.748 8.748 8.395 0.353 RESID 53 (N): N 117.944 117.944 116.000 1.944 RESID 53 (N): HA 4.478 4.478 4.839 -0.361 RESID 53 (N): C 178.706 178.706 174.647 4.059 RESID 53 (N): CA 56.027 56.027 52.600 3.427 RESID 53 (N): CB 37.883 37.883 40.064 -2.181 RESID 53 (N): H 8.990 8.990 7.862 1.128 RESID 54 (E): N 121.168 121.168 123.372 -2.204 RESID 54 (E): HA 4.123 4.123 4.220 -0.097 RESID 54 (E): C 177.753 177.753 177.416 0.337 RESID 54 (E): CA 59.415 59.415 57.315 2.100 RESID 54 (E): CB 30.146 30.146 29.473 0.673 RESID 54 (E): H 8.177 8.177 8.772 -0.595 RESID 55 (W): N 122.549 122.549 119.469 3.080 RESID 55 (W): HA 4.018 4.018 4.381 -0.363 RESID 55 (W): C 176.647 176.647 175.525 1.122 RESID 55 (W): CA 61.743 61.743 58.416 3.326 RESID 55 (W): CB 27.960 27.960 28.260 -0.300 RESID 55 (W): H 8.160 8.160 8.023 0.137 RESID 56 (E): N 117.397 117.397 118.483 -1.086 RESID 56 (E): HA 2.962 2.962 4.559 -1.597 RESID 56 (E): C 178.417 178.417 175.159 3.258 RESID 56 (E): CA 59.739 59.739 54.532 5.207 RESID 56 (E): CB 29.601 29.601 30.488 -0.887 RESID 56 (E): H 8.558 8.558 8.216 0.342 RESID 57 (E): HA 4.049 4.049 4.394 -0.345 RESID 57 (E): C 179.462 179.462 176.457 3.005 RESID 57 (E): CA 58.264 58.264 56.705 1.560 RESID 57 (E): CB 29.826 29.826 29.998 -0.172 RESID 58 (R): N 120.321 120.321 120.662 -0.341 RESID 58 (R): HA 3.922 3.922 4.076 -0.154 RESID 58 (R): C 178.832 178.832 175.395 3.437 RESID 58 (R): CA 58.846 58.846 55.695 3.151 RESID 58 (R): H 8.420 8.420 8.243 0.177 RESID 59 (K): N 118.447 118.447 118.838 -0.391 RESID 59 (K): HA 3.681 3.681 4.809 -1.128 RESID 59 (K): C 176.846 176.846 175.187 1.659 RESID 59 (K): CA 57.540 57.540 55.819 1.721 RESID 59 (K): CB 30.572 30.572 34.916 -4.344 RESID 59 (K): H 8.436 8.436 7.814 0.622 RESID 60 (K): N 117.663 117.663 118.453 -0.790 RESID 60 (K): HA 3.817 3.817 4.785 -0.968 RESID 60 (K): C 177.762 177.762 175.653 2.109 RESID 60 (K): CA 59.207 59.207 55.344 3.863 RESID 60 (K): CB 32.269 32.269 33.572 -1.303 RESID 60 (K): H 6.904 6.904 8.276 -1.372 RESID 61 (S): N 110.383 110.383 114.821 -4.438 RESID 61 (S): HA 4.527 4.527 5.051 -0.524 RESID 61 (S): C 174.006 174.006 173.404 0.602 RESID 61 (S): CA 58.671 58.671 57.115 1.556 RESID 61 (S): CB 64.444 64.444 64.824 -0.380 RESID 61 (S): H 7.381 7.381 8.406 -1.025 RESID 62 (E): N 121.734 121.734 124.876 -3.142 RESID 62 (E): HA 3.681 3.681 4.661 -0.980 RESID 62 (E): C 172.751 172.751 174.789 -2.038 RESID 62 (E): CA 52.861 52.861 55.551 -2.691 RESID 62 (E): CB 30.206 30.206 30.655 -0.449 RESID 62 (E): H 7.625 7.625 9.406 -1.781 RESID 63 (P): HA 4.267 4.267 5.121 -0.854 RESID 63 (P): C 176.541 176.541 177.089 -0.548 RESID 63 (P): CA 64.621 64.621 61.032 3.590 RESID 63 (P): CB 31.452 31.452 35.486 -4.034 RESID 64 (W): N 115.298 115.298 120.903 -5.605 RESID 64 (W): HA 4.645 4.645 4.735 -0.090 RESID 64 (W): C 176.530 176.530 176.650 -0.120 RESID 64 (W): CA 56.604 56.604 57.892 -1.288 RESID 64 (W): CB 28.026 28.026 31.348 -3.322 RESID 64 (W): H 6.837 6.837 8.575 -1.738 RESID 65 (L): N 125.040 125.040 126.502 -1.462 RESID 65 (L): HA 4.149 4.149 4.377 -0.228 RESID 65 (L): C 177.528 177.528 176.116 1.412 RESID 65 (L): CA 56.277 56.277 55.892 0.384 RESID 65 (L): CB 43.152 43.152 42.781 0.371 RESID 65 (L): H 7.252 7.252 8.827 -1.575 RESID 66 (R): N 128.225 128.225 116.573 11.652 RESID 66 (R): HA 4.578 4.578 4.504 0.074 RESID 66 (R): C 175.757 175.757 176.081 -0.324 RESID 66 (R): CA 55.105 55.105 55.023 0.082 RESID 66 (R): CB 31.397 31.397 33.153 -1.756 RESID 66 (R): H 8.892 8.892 7.838 1.054 RESID 67 (L): N 127.896 127.896 121.747 6.149 RESID 67 (L): HA 3.560 3.560 4.099 -0.539 RESID 67 (L): C 175.383 175.383 175.907 -0.524 RESID 67 (L): CA 54.595 54.595 54.583 0.012 RESID 67 (L): H 8.328 8.328 8.283 0.045 RESID 68 (D): HA 4.719 4.719 4.566 0.153 RESID 68 (D): C 174.373 174.373 175.723 -1.350 RESID 68 (D): CA 52.936 52.936 55.751 -2.814 RESID 68 (D): CB 41.363 41.363 40.850 0.513 RESID 69 (M): N 122.596 122.596 116.678 5.918 RESID 69 (M): HA 4.539 4.539 4.621 -0.082 RESID 69 (M): C 174.798 174.798 175.350 -0.552 RESID 69 (M): CA 53.657 53.657 53.767 -0.110 RESID 69 (M): CB 33.356 33.356 31.659 1.697 RESID 69 (M): H 8.777 8.777 7.983 0.794 RESID 70 (S): N 116.028 116.028 114.518 1.510 RESID 70 (S): HA 4.183 4.183 4.336 -0.153 RESID 70 (S): C 173.995 173.995 175.796 -1.801 RESID 70 (S): CA 58.683 58.683 59.406 -0.723 RESID 70 (S): CB 64.826 64.826 62.812 2.014 RESID 70 (S): H 8.179 8.179 7.671 0.508 RESID 71 (D): N 121.658 121.658 123.920 -2.262 RESID 71 (D): HA 3.788 3.788 4.237 -0.449 RESID 71 (D): C 176.757 176.757 175.665 1.092 RESID 71 (D): CA 57.426 57.426 54.062 3.364 RESID 71 (D): H 8.789 8.789 9.023 -0.234 RESID 72 (K): N 116.258 116.258 120.172 -3.914 RESID 72 (K): HA 3.751 3.751 4.853 -1.102 RESID 72 (K): C 178.882 178.882 174.517 4.365 RESID 72 (K): CA 59.891 59.891 52.926 6.965 RESID 72 (K): CB 32.195 32.195 32.831 -0.636 RESID 72 (K): H 7.876 7.876 8.050 -0.174 RESID 73 (A): HA 3.939 3.939 4.783 -0.844 RESID 73 (A): C 181.112 181.112 177.265 3.847 RESID 73 (A): CA 55.118 55.118 51.008 4.110 RESID 73 (A): CB 17.847 17.847 19.857 -2.010 RESID 74 (I): N 119.583 119.583 118.141 1.442 RESID 74 (I): HA 3.477 3.477 4.285 -0.808 RESID 74 (I): C 177.697 177.697 176.463 1.234 RESID 74 (I): CA 66.112 66.112 62.218 3.894 RESID 74 (I): CB 37.678 37.678 38.775 -1.097 RESID 74 (I): H 8.119 8.119 8.180 -0.061 RESID 75 (F): N 117.768 117.768 115.277 2.491 RESID 75 (F): HA 4.431 4.431 4.800 -0.369 RESID 75 (F): C 177.987 177.987 175.888 2.099 RESID 75 (F): CA 56.968 56.968 55.055 1.913 RESID 75 (F): CB 37.281 37.281 42.315 -5.034 RESID 75 (F): H 8.553 8.553 8.158 0.395 RESID 76 (R): N 117.370 117.370 121.907 -4.537 RESID 76 (R): HA 4.059 4.059 4.051 0.008 RESID 76 (R): C 177.520 177.520 177.978 -0.458 RESID 76 (R): CA 58.690 58.690 60.179 -1.489 RESID 76 (R): CB 30.417 30.417 30.136 0.281 RESID 76 (R): H 7.532 7.532 8.778 -1.246 RESID 77 (R): N 117.482 117.482 119.665 -2.183 RESID 77 (R): HA 3.967 3.967 4.004 -0.037 RESID 77 (R): C 176.168 176.168 178.261 -2.093 RESID 77 (R): CA 57.472 57.472 59.495 -2.023 RESID 77 (R): CB 31.746 31.746 29.709 2.037 RESID 77 (R): H 7.222 7.222 8.367 -1.145 RESID 78 (Y): N 116.126 116.126 122.381 -6.255 RESID 78 (Y): HA 5.333 5.333 4.292 1.041 RESID 78 (Y): C 172.361 172.361 177.998 -5.637 RESID 78 (Y): CB 38.546 38.546 38.010 0.537 RESID 78 (Y): H 8.823 8.823 7.755 1.068 RESID 79 (P): HA 4.441 4.441 4.014 0.427 RESID 79 (P): C 178.491 178.491 179.443 -0.952 RESID 79 (P): CA 64.854 64.854 66.138 -1.284 RESID 79 (P): CB 31.694 31.694 31.174 0.520 RESID 80 (H): N 115.604 115.604 117.850 -2.246 RESID 80 (H): HA 4.549 4.549 4.272 0.277 RESID 80 (H): C 176.202 176.202 177.558 -1.356 RESID 80 (H): CA 58.597 58.597 58.601 -0.004 RESID 80 (H): CB 29.685 29.685 29.246 0.439 RESID 80 (H): H 8.274 8.274 8.343 -0.069 RESID 81 (L): N 120.646 120.646 121.654 -1.008 RESID 81 (L): HA 4.228 4.228 3.990 0.238 RESID 81 (L): C 175.906 175.906 178.671 -2.765 RESID 81 (L): CA 54.105 54.105 59.819 -5.714 RESID 81 (L): CB 41.759 41.759 41.863 -0.104 RESID 81 (L): H 7.609 7.609 8.220 -0.611 RESID 82 (R): N 125.478 125.478 119.849 5.629 RESID 82 (R): C 180.927 180.927 178.668 2.259 RESID 82 (R): H 7.079 7.079 8.241 -1.162 N HA C CA CB H RESID 3 (S): 1.223 ----- ----- ----- ----- -0.266 RESID 4 (P): ----- -0.042 1.029 -0.346 0.286 ----- RESID 5 (L): -3.679 -0.110 1.583 1.575 -0.823 -0.321 RESID 6 (S): -1.159 -0.096 0.589 0.553 1.729 -0.556 RESID 7 (S): -1.902 0.009 0.646 -0.574 0.015 0.019 RESID 8 (E): 1.667 -0.107 1.807 1.819 -0.536 0.102 RESID 9 (S): 2.267 -0.049 1.410 0.211 -0.259 -0.805 RESID 10 (E): 0.633 -0.248 0.481 0.975 0.425 -0.475 RESID 29 (A): 3.030 -0.164 0.551 -0.373 -1.180 0.349 RESID 30 (A): 0.542 -0.713 0.653 0.327 -0.893 0.243 RESID 31 (L): -4.388 -0.163 2.991 -3.118 0.055 -0.856 RESID 32 (H): 1.678 -0.079 4.598 ----- ----- 1.430 RESID 33 (A): ----- 0.261 ----- 1.581 2.757 ----- RESID 34 (E): ----- 0.299 ----- -1.017 2.763 ----- RESID 35 (G): 0.566 ----- ----- ----- ----- 0.216 RESID 36 (P): ----- -0.420 2.258 1.645 -0.896 ----- RESID 37 (L): -5.452 -0.556 -0.234 -1.919 -3.321 -0.323 RESID 38 (A): -5.478 -1.419 2.820 2.255 -3.322 -1.379 RESID 39 (G): -0.808 ----- -0.251 0.084 ----- 0.086 RESID 40 (L): -1.157 0.149 -0.627 ----- -2.357 0.309 RESID 41 (P): ----- 0.467 ----- -1.568 -1.091 ----- RESID 42 (V): 1.148 -0.421 ----- 3.121 -0.547 -0.540 RESID 43 (T): -3.282 0.807 ----- -3.423 -57.054 0.622 RESID 44 (R): 2.394 -0.485 ----- 4.575 -1.212 1.101 RESID 45 (S): -4.082 -0.309 ----- 3.818 -0.127 0.167 RESID 46 (D): -8.055 -0.349 2.168 4.139 0.875 -1.176 RESID 47 (A): -7.381 -0.719 1.058 2.980 -0.367 -0.971 RESID 48 (R): -2.829 -0.440 1.564 3.853 -0.531 -0.107 RESID 49 (V): -1.205 -0.824 3.694 8.260 -1.286 -0.059 RESID 50 (L): ----- -0.545 5.383 5.268 0.069 ----- RESID 51 (I): ----- -0.597 3.303 4.347 0.310 ----- RESID 52 (F): 4.728 -0.207 0.963 3.798 0.247 0.353 RESID 53 (N): 1.944 -0.361 4.059 3.427 -2.181 1.128 RESID 54 (E): -2.204 -0.097 0.337 2.100 0.673 -0.595 RESID 55 (W): 3.080 -0.363 1.122 3.326 -0.300 0.137 RESID 56 (E): -1.086 -1.597 3.258 5.207 -0.887 0.342 RESID 57 (E): ----- -0.345 3.005 1.560 -0.172 ----- RESID 58 (R): -0.341 -0.154 3.437 3.151 ----- 0.177 RESID 59 (K): -0.391 -1.128 1.659 1.721 -4.344 0.622 RESID 60 (K): -0.790 -0.968 2.109 3.863 -1.303 -1.372 RESID 61 (S): -4.438 -0.524 0.602 1.556 -0.380 -1.025 RESID 62 (E): -3.142 -0.980 -2.038 -2.691 -0.449 -1.781 RESID 63 (P): ----- -0.854 -0.548 3.590 -4.034 ----- RESID 64 (W): -5.605 -0.090 -0.120 -1.288 -3.322 -1.738 RESID 65 (L): -1.462 -0.228 1.412 0.384 0.371 -1.575 RESID 66 (R): 11.652 0.074 -0.324 0.082 -1.756 1.054 RESID 67 (L): 6.149 -0.539 -0.524 0.012 ----- 0.045 RESID 68 (D): ----- 0.153 -1.350 -2.814 0.513 ----- RESID 69 (M): 5.918 -0.082 -0.552 -0.110 1.697 0.794 RESID 70 (S): 1.510 -0.153 -1.801 -0.723 2.014 0.508 RESID 71 (D): -2.262 -0.449 1.092 3.364 ----- -0.234 RESID 72 (K): -3.914 -1.102 4.365 6.965 -0.636 -0.174 RESID 73 (A): ----- -0.844 3.847 4.110 -2.010 ----- RESID 74 (I): 1.442 -0.808 1.234 3.894 -1.097 -0.061 RESID 75 (F): 2.491 -0.369 2.099 1.913 -5.034 0.395 RESID 76 (R): -4.537 0.008 -0.458 -1.489 0.281 -1.246 RESID 77 (R): -2.183 -0.037 -2.093 -2.023 2.037 -1.145 RESID 78 (Y): -6.255 1.041 -5.637 ----- 0.537 1.068 RESID 79 (P): ----- 0.427 -0.952 -1.284 0.520 ----- RESID 80 (H): -2.246 0.277 -1.356 -0.004 0.439 -0.069 RESID 81 (L): -1.008 0.238 -2.765 -5.714 -0.104 -0.611 RESID 82 (R): 5.629 ----- 2.259 ----- ----- -1.162 DATA CS_STAT_INFO N RMS: 3.828 ppm Count: 50 Average Difference: 0.661 +/- 3.809 ppm DATA CS_STAT_INFO HA RMS: 0.560 ppm Count: 62 Average Difference: 0.270 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 2.294 ppm Count: 53 Average Difference: -1.015 +/- 2.076 ppm DATA CS_STAT_INFO CA RMS: 3.008 ppm Count: 57 Average Difference: -1.318 +/- 2.728 ppm DATA CS_STAT_INFO CB RMS: 7.877 ppm Count: 55 Average Difference: 1.564 +/- 7.791 ppm DATA CS_STAT_INFO HN RMS: 0.808 ppm Count: 50 Average Difference: 0.187 +/- 0.794 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.691 -0.249 RESID 2 (P): CA 62.895 62.895 62.409 0.486 RESID 2 (P): CB 31.958 31.958 32.930 -0.972 RESID 3 (S): N 117.584 117.584 116.404 1.180 RESID 3 (S): H 8.434 8.434 8.358 0.076 RESID 4 (P): HA 4.442 4.442 4.564 -0.122 RESID 4 (P): C 176.912 176.912 175.645 1.267 RESID 4 (P): CA 63.325 63.325 62.635 0.690 RESID 4 (P): CB 32.011 32.011 33.032 -1.021 RESID 5 (L): N 121.539 121.539 123.363 -1.824 RESID 5 (L): HA 4.344 4.344 4.803 -0.459 RESID 5 (L): C 177.549 177.549 176.081 1.468 RESID 5 (L): CA 55.395 55.395 54.334 1.062 RESID 5 (L): CB 42.317 42.317 44.714 -2.397 RESID 5 (L): H 8.281 8.281 8.505 -0.224 RESID 6 (S): N 116.435 116.435 116.684 -0.249 RESID 6 (S): HA 4.464 4.464 4.554 -0.090 RESID 6 (S): C 174.630 174.630 174.054 0.576 RESID 6 (S): CA 58.262 58.262 57.445 0.817 RESID 6 (S): CB 63.883 63.883 65.254 -1.371 RESID 6 (S): H 8.250 8.250 8.682 -0.432 RESID 7 (S): N 117.774 117.774 114.404 3.370 RESID 7 (S): HA 4.481 4.481 4.288 0.193 RESID 7 (S): C 174.630 174.630 173.581 1.049 RESID 7 (S): CA 58.511 58.511 58.210 0.301 RESID 7 (S): CB 63.827 63.827 61.754 2.073 RESID 7 (S): H 8.392 8.392 8.711 -0.319 RESID 8 (E): N 122.440 122.440 116.700 5.740 RESID 8 (E): HA 4.332 4.332 4.192 0.140 RESID 8 (E): C 176.591 176.591 176.552 0.039 RESID 8 (E): CA 56.846 56.846 57.273 -0.427 RESID 8 (E): CB 30.125 30.125 29.765 0.360 RESID 8 (E): H 8.458 8.458 8.405 0.053 RESID 9 (S): N 116.179 116.179 114.453 1.726 RESID 9 (S): HA 4.449 4.449 4.507 -0.058 RESID 9 (S): C 174.763 174.763 173.959 0.804 RESID 9 (S): CA 58.455 58.455 58.790 -0.335 RESID 9 (S): CB 64.002 64.002 63.805 0.197 RESID 9 (S): H 8.280 8.280 8.057 0.223 RESID 10 (E): N 122.989 122.989 120.025 2.964 RESID 10 (E): HA 4.212 4.212 4.723 -0.511 RESID 10 (E): C 176.344 176.344 175.716 0.628 RESID 10 (E): CA 56.967 56.967 55.277 1.690 RESID 10 (E): CB 30.176 30.176 30.990 -0.814 RESID 10 (E): H 8.488 8.488 8.463 0.025 RESID 29 (A): N 126.204 126.204 124.927 1.277 RESID 29 (A): HA 4.487 4.487 4.356 0.131 RESID 29 (A): C 176.100 176.100 176.737 -0.637 RESID 29 (A): CA 51.192 51.192 51.665 -0.473 RESID 29 (A): CB 20.176 20.176 19.888 0.288 RESID 29 (A): H 8.570 8.570 8.255 0.315 RESID 30 (A): N 128.202 128.202 127.628 0.574 RESID 30 (A): HA 4.303 4.303 4.296 0.007 RESID 30 (A): C 176.096 176.096 176.229 -0.133 RESID 30 (A): CA 51.956 51.956 52.040 -0.084 RESID 30 (A): CB 18.945 18.945 19.711 -0.766 RESID 30 (A): H 8.665 8.665 7.939 0.726 RESID 31 (L): N 120.119 120.119 121.810 -1.691 RESID 31 (L): HA 4.897 4.897 4.479 0.418 RESID 31 (L): C 178.865 178.865 177.574 1.291 RESID 31 (L): CA 52.051 52.051 54.639 -2.588 RESID 31 (L): CB 44.147 44.147 44.017 0.130 RESID 31 (L): H 8.034 8.034 8.300 -0.266 RESID 32 (H): N 122.302 122.302 119.674 2.628 RESID 32 (H): HA 4.186 4.186 4.381 -0.195 RESID 32 (H): C 177.524 177.524 173.478 4.046 RESID 32 (H): H 8.573 8.573 8.576 -0.003 RESID 33 (A): HA 4.411 4.411 4.496 -0.085 RESID 33 (A): CA 53.433 53.433 50.659 2.774 RESID 33 (A): CB 20.342 20.342 20.260 0.082 RESID 34 (E): HA 4.684 4.684 4.529 0.155 RESID 34 (E): CA 54.841 54.841 56.138 -1.297 RESID 34 (E): CB 33.102 33.102 30.412 2.690 RESID 35 (G): N 108.193 108.193 111.446 -3.253 RESID 35 (G): H 8.661 8.661 8.294 0.367 RESID 36 (P): HA 4.278 4.278 4.508 -0.230 RESID 36 (P): C 177.885 177.885 175.578 2.307 RESID 36 (P): CA 64.598 64.598 62.865 1.733 RESID 36 (P): CB 31.945 31.945 32.294 -0.349 RESID 37 (L): N 117.378 117.378 120.457 -3.079 RESID 37 (L): HA 4.256 4.256 4.697 -0.441 RESID 37 (L): C 174.928 174.928 176.029 -1.101 RESID 37 (L): CA 52.682 52.682 55.499 -2.817 RESID 37 (L): CB 40.999 40.999 43.517 -2.518 RESID 37 (L): H 8.557 8.557 8.283 0.274 RESID 38 (A): N 120.501 120.501 127.232 -6.731 RESID 38 (A): HA 3.476 3.476 4.531 -1.055 RESID 38 (A): C 178.760 178.760 177.655 1.105 RESID 38 (A): CA 53.756 53.756 52.065 1.691 RESID 38 (A): CB 17.949 17.949 19.310 -1.361 RESID 38 (A): H 7.202 7.202 8.458 -1.256 RESID 39 (G): N 108.963 108.963 109.995 -1.032 RESID 39 (G): C 173.272 173.272 174.259 -0.987 RESID 39 (G): CA 45.183 45.183 46.321 -1.137 RESID 39 (G): H 8.942 8.942 8.118 0.824 RESID 40 (L): N 120.080 120.080 121.599 -1.519 RESID 40 (L): HA 4.830 4.830 4.586 0.244 RESID 40 (L): C 174.422 174.422 175.071 -0.649 RESID 40 (L): CB 41.282 41.282 43.582 -2.300 RESID 40 (L): H 8.216 8.216 7.827 0.389 RESID 41 (P): HA 4.803 4.803 4.556 0.247 RESID 41 (P): CA 61.528 61.528 62.792 -1.264 RESID 41 (P): CB 31.384 31.384 33.687 -2.303 RESID 42 (V): N 121.846 121.846 119.258 2.588 RESID 42 (V): HA 3.510 3.510 3.844 -0.334 RESID 42 (V): CA 65.888 65.888 62.582 3.306 RESID 42 (V): CB 31.208 31.208 31.714 -0.506 RESID 42 (V): H 7.784 7.784 8.595 -0.811 RESID 43 (T): N 109.158 109.158 112.829 -3.671 RESID 43 (T): HA 4.996 4.996 4.276 0.720 RESID 43 (T): CA 59.964 59.964 63.588 -3.624 RESID 43 (T): CB 12.133 12.133 69.099 -56.966 RESID 43 (T): H 8.911 8.911 8.342 0.569 RESID 44 (R): N 120.175 120.175 117.392 2.783 RESID 44 (R): HA 3.936 3.936 4.729 -0.793 RESID 44 (R): CA 60.596 60.596 55.443 5.153 RESID 44 (R): CB 29.617 29.617 31.237 -1.620 RESID 44 (R): H 9.305 9.305 8.123 1.182 RESID 45 (S): N 114.367 114.367 115.319 -0.952 RESID 45 (S): HA 4.118 4.118 4.530 -0.412 RESID 45 (S): CA 62.355 62.355 56.339 6.016 RESID 45 (S): CB 62.355 62.355 63.347 -0.992 RESID 45 (S): H 8.192 8.192 7.437 0.755 RESID 46 (D): N 120.511 120.511 124.644 -4.133 RESID 46 (D): HA 4.396 4.396 4.096 0.300 RESID 46 (D): C 177.220 177.220 174.268 2.952 RESID 46 (D): CA 58.113 58.113 54.845 3.268 RESID 46 (D): CB 43.287 43.287 39.104 4.183 RESID 46 (D): H 7.354 7.354 8.857 -1.503 RESID 47 (A): N 120.606 120.606 119.271 1.335 RESID 47 (A): HA 3.736 3.736 4.438 -0.702 RESID 47 (A): C 178.603 178.603 176.992 1.611 RESID 47 (A): CA 54.879 54.879 51.128 3.751 RESID 47 (A): CB 19.739 19.739 18.657 1.082 RESID 47 (A): H 7.838 7.838 8.162 -0.324 RESID 48 (R): N 116.233 116.233 119.874 -3.641 RESID 48 (R): HA 3.796 3.796 4.856 -1.060 RESID 48 (R): C 177.903 177.903 175.698 2.205 RESID 48 (R): CA 61.517 61.517 55.779 5.738 RESID 48 (R): CB 30.351 30.351 32.578 -2.227 RESID 48 (R): H 8.060 8.060 7.722 0.338 RESID 49 (V): N 119.026 119.026 118.920 0.106 RESID 49 (V): HA 3.636 3.636 4.561 -0.925 RESID 49 (V): C 177.817 177.817 174.818 2.999 RESID 49 (V): CA 67.018 67.018 59.972 7.045 RESID 49 (V): CB 31.821 31.821 31.480 0.341 RESID 49 (V): H 7.413 7.413 8.286 -0.873 RESID 50 (L): HA 4.113 4.113 4.502 -0.389 RESID 50 (L): C 180.992 180.992 175.017 5.975 RESID 50 (L): CA 58.382 58.382 53.725 4.657 RESID 50 (L): CB 41.668 41.668 42.008 -0.340 RESID 51 (I): HA 3.698 3.698 4.241 -0.543 RESID 51 (I): C 178.708 178.708 174.777 3.931 RESID 51 (I): CA 65.868 65.868 61.201 4.667 RESID 51 (I): CB 38.755 38.755 38.544 0.211 RESID 52 (F): N 123.370 123.370 122.205 1.165 RESID 52 (F): HA 4.174 4.174 4.774 -0.600 RESID 52 (F): C 176.998 176.998 175.004 1.994 RESID 52 (F): CA 62.566 62.566 57.641 4.925 RESID 52 (F): CB 39.295 39.295 41.872 -2.577 RESID 52 (F): H 8.748 8.748 8.561 0.187 RESID 53 (N): N 117.944 117.944 119.752 -1.808 RESID 53 (N): HA 4.478 4.478 4.858 -0.380 RESID 53 (N): C 178.706 178.706 174.406 4.300 RESID 53 (N): CA 56.027 56.027 53.242 2.785 RESID 53 (N): CB 37.883 37.883 39.287 -1.404 RESID 53 (N): H 8.990 8.990 8.584 0.406 RESID 54 (E): N 121.168 121.168 118.059 3.109 RESID 54 (E): HA 4.123 4.123 4.013 0.110 RESID 54 (E): C 177.753 177.753 175.108 2.645 RESID 54 (E): CA 59.415 59.415 56.997 2.418 RESID 54 (E): CB 30.146 30.146 28.676 1.470 RESID 54 (E): H 8.177 8.177 8.425 -0.248 RESID 55 (W): N 122.549 122.549 120.717 1.832 RESID 55 (W): HA 4.018 4.018 4.954 -0.936 RESID 55 (W): C 176.647 176.647 175.189 1.458 RESID 55 (W): CA 61.743 61.743 57.365 4.378 RESID 55 (W): CB 27.960 27.960 29.232 -1.272 RESID 55 (W): H 8.160 8.160 7.931 0.229 RESID 56 (E): N 117.397 117.397 122.185 -4.788 RESID 56 (E): HA 2.962 2.962 4.629 -1.667 RESID 56 (E): C 178.417 178.417 174.532 3.885 RESID 56 (E): CA 59.739 59.739 54.663 5.076 RESID 56 (E): CB 29.601 29.601 31.180 -1.579 RESID 56 (E): H 8.558 8.558 8.374 0.183 RESID 57 (E): HA 4.049 4.049 4.516 -0.467 RESID 57 (E): C 179.462 179.462 175.913 3.549 RESID 57 (E): CA 58.264 58.264 56.278 1.986 RESID 57 (E): CB 29.826 29.826 28.267 1.559 RESID 58 (R): N 120.321 120.321 122.506 -2.185 RESID 58 (R): HA 3.922 3.922 4.037 -0.115 RESID 58 (R): C 178.832 178.832 174.484 4.348 RESID 58 (R): CA 58.846 58.846 55.338 3.508 RESID 58 (R): H 8.420 8.420 7.832 0.588 RESID 59 (K): N 118.447 118.447 120.647 -2.200 RESID 59 (K): HA 3.681 3.681 4.563 -0.882 RESID 59 (K): C 176.846 176.846 176.421 0.425 RESID 59 (K): CA 57.540 57.540 55.902 1.638 RESID 59 (K): CB 30.572 30.572 32.879 -2.307 RESID 59 (K): H 8.436 8.436 8.069 0.367 RESID 60 (K): N 117.663 117.663 120.107 -2.444 RESID 60 (K): HA 3.817 3.817 4.445 -0.628 RESID 60 (K): C 177.762 177.762 176.942 0.820 RESID 60 (K): CA 59.207 59.207 56.541 2.666 RESID 60 (K): CB 32.269 32.269 32.327 -0.058 RESID 60 (K): H 6.904 6.904 7.873 -0.969 RESID 61 (S): N 110.383 110.383 116.743 -6.360 RESID 61 (S): HA 4.527 4.527 4.987 -0.460 RESID 61 (S): C 174.006 174.006 172.536 1.470 RESID 61 (S): CA 58.671 58.671 57.255 1.417 RESID 61 (S): CB 64.444 64.444 66.075 -1.631 RESID 61 (S): H 7.381 7.381 8.319 -0.938 RESID 62 (E): N 121.734 121.734 120.982 0.752 RESID 62 (E): HA 3.681 3.681 4.775 -1.094 RESID 62 (E): C 172.751 172.751 174.823 -2.072 RESID 62 (E): CA 52.861 52.861 55.177 -2.316 RESID 62 (E): CB 30.206 30.206 30.845 -0.639 RESID 62 (E): H 7.625 7.625 9.239 -1.614 RESID 63 (P): HA 4.267 4.267 5.010 -0.743 RESID 63 (P): C 176.541 176.541 176.952 -0.411 RESID 63 (P): CA 64.621 64.621 61.252 3.369 RESID 63 (P): CB 31.452 31.452 35.609 -4.157 RESID 64 (W): N 115.298 115.298 120.851 -5.553 RESID 64 (W): HA 4.645 4.645 4.755 -0.110 RESID 64 (W): C 176.530 176.530 176.631 -0.101 RESID 64 (W): CA 56.604 56.604 57.805 -1.201 RESID 64 (W): CB 28.026 28.026 31.438 -3.412 RESID 64 (W): H 6.837 6.837 8.668 -1.831 RESID 65 (L): N 125.040 125.040 125.952 -0.912 RESID 65 (L): HA 4.149 4.149 4.439 -0.290 RESID 65 (L): C 177.528 177.528 175.448 2.080 RESID 65 (L): CA 56.277 56.277 55.338 0.939 RESID 65 (L): CB 43.152 43.152 42.837 0.315 RESID 65 (L): H 7.252 7.252 8.877 -1.625 RESID 66 (R): N 128.225 128.225 117.116 11.109 RESID 66 (R): HA 4.578 4.578 4.486 0.092 RESID 66 (R): C 175.757 175.757 175.784 -0.027 RESID 66 (R): CA 55.105 55.105 54.581 0.524 RESID 66 (R): CB 31.397 31.397 32.443 -1.046 RESID 66 (R): H 8.892 8.892 7.907 0.985 RESID 67 (L): N 127.896 127.896 121.087 6.809 RESID 67 (L): HA 3.560 3.560 4.079 -0.519 RESID 67 (L): C 175.383 175.383 175.929 -0.546 RESID 67 (L): CA 54.595 54.595 54.474 0.121 RESID 67 (L): H 8.328 8.328 8.375 -0.047 RESID 68 (D): HA 4.719 4.719 4.567 0.152 RESID 68 (D): C 174.373 174.373 175.727 -1.354 RESID 68 (D): CA 52.936 52.936 55.739 -2.803 RESID 68 (D): CB 41.363 41.363 40.851 0.512 RESID 69 (M): N 122.596 122.596 116.865 5.731 RESID 69 (M): HA 4.539 4.539 4.635 -0.096 RESID 69 (M): C 174.798 174.798 175.500 -0.702 RESID 69 (M): CA 53.657 53.657 54.017 -0.360 RESID 69 (M): CB 33.356 33.356 31.846 1.510 RESID 69 (M): H 8.777 8.777 7.984 0.793 RESID 70 (S): N 116.028 116.028 114.494 1.534 RESID 70 (S): HA 4.183 4.183 4.334 -0.151 RESID 70 (S): C 173.995 173.995 175.777 -1.782 RESID 70 (S): CA 58.683 58.683 59.388 -0.705 RESID 70 (S): CB 64.826 64.826 62.766 2.060 RESID 70 (S): H 8.179 8.179 7.734 0.445 RESID 71 (D): N 121.658 121.658 125.282 -3.624 RESID 71 (D): HA 3.788 3.788 4.239 -0.451 RESID 71 (D): C 176.757 176.757 175.363 1.394 RESID 71 (D): CA 57.426 57.426 54.027 3.399 RESID 71 (D): H 8.789 8.789 9.082 -0.293 RESID 72 (K): N 116.258 116.258 119.302 -3.044 RESID 72 (K): HA 3.751 3.751 4.859 -1.108 RESID 72 (K): C 178.882 178.882 174.535 4.347 RESID 72 (K): CA 59.891 59.891 53.112 6.779 RESID 72 (K): CB 32.195 32.195 33.238 -1.043 RESID 72 (K): H 7.876 7.876 8.120 -0.244 RESID 73 (A): HA 3.939 3.939 4.791 -0.852 RESID 73 (A): C 181.112 181.112 177.052 4.060 RESID 73 (A): CA 55.118 55.118 50.850 4.268 RESID 73 (A): CB 17.847 17.847 20.004 -2.157 RESID 74 (I): N 119.583 119.583 117.195 2.388 RESID 74 (I): HA 3.477 3.477 4.370 -0.893 RESID 74 (I): C 177.697 177.697 176.436 1.261 RESID 74 (I): CA 66.112 66.112 61.685 4.427 RESID 74 (I): CB 37.678 37.678 39.006 -1.328 RESID 74 (I): H 8.119 8.119 8.106 0.013 RESID 75 (F): N 117.768 117.768 114.532 3.236 RESID 75 (F): HA 4.431 4.431 4.793 -0.362 RESID 75 (F): C 177.987 177.987 176.112 1.875 RESID 75 (F): CA 56.968 56.968 54.903 2.065 RESID 75 (F): CB 37.281 37.281 42.190 -4.909 RESID 75 (F): H 8.553 8.553 8.061 0.492 RESID 76 (R): N 117.370 117.370 121.853 -4.483 RESID 76 (R): HA 4.059 4.059 3.909 0.150 RESID 76 (R): C 177.520 177.520 177.767 -0.247 RESID 76 (R): CA 58.690 58.690 60.781 -2.091 RESID 76 (R): CB 30.417 30.417 30.083 0.334 RESID 76 (R): H 7.532 7.532 8.834 -1.302 RESID 77 (R): N 117.482 117.482 119.481 -1.999 RESID 77 (R): HA 3.967 3.967 4.035 -0.068 RESID 77 (R): C 176.168 176.168 178.254 -2.086 RESID 77 (R): CA 57.472 57.472 59.375 -1.903 RESID 77 (R): CB 31.746 31.746 29.764 1.982 RESID 77 (R): H 7.222 7.222 8.314 -1.092 RESID 78 (Y): N 116.126 116.126 122.498 -6.372 RESID 78 (Y): HA 5.333 5.333 4.246 1.087 RESID 78 (Y): C 172.361 172.361 177.987 -5.626 RESID 78 (Y): CB 38.546 38.546 37.983 0.562 RESID 78 (Y): H 8.823 8.823 7.801 1.022 RESID 79 (P): HA 4.441 4.441 4.031 0.410 RESID 79 (P): C 178.491 178.491 179.346 -0.855 RESID 79 (P): CA 64.854 64.854 66.231 -1.377 RESID 79 (P): CB 31.694 31.694 31.093 0.601 RESID 80 (H): N 115.604 115.604 117.624 -2.020 RESID 80 (H): HA 4.549 4.549 4.224 0.325 RESID 80 (H): C 176.202 176.202 177.542 -1.340 RESID 80 (H): CA 58.597 58.597 59.528 -0.931 RESID 80 (H): CB 29.685 29.685 29.776 -0.091 RESID 80 (H): H 8.274 8.274 8.030 0.244 RESID 81 (L): N 120.646 120.646 122.122 -1.476 RESID 81 (L): HA 4.228 4.228 3.982 0.246 RESID 81 (L): C 175.906 175.906 178.471 -2.565 RESID 81 (L): CA 54.105 54.105 59.895 -5.790 RESID 81 (L): CB 41.759 41.759 41.843 -0.084 RESID 81 (L): H 7.609 7.609 8.297 -0.688 RESID 82 (R): N 125.478 125.478 119.571 5.907 RESID 82 (R): C 180.927 180.927 179.051 1.876 RESID 82 (R): H 7.079 7.079 8.523 -1.444 N HA C CA CB H RESID 3 (S): 1.180 ----- ----- ----- ----- 0.076 RESID 4 (P): ----- -0.122 1.267 0.690 -1.021 ----- RESID 5 (L): -1.824 -0.459 1.468 1.062 -2.397 -0.224 RESID 6 (S): -0.249 -0.090 0.576 0.817 -1.371 -0.432 RESID 7 (S): 3.370 0.193 1.049 0.301 2.073 -0.319 RESID 8 (E): 5.740 0.140 0.039 -0.427 0.360 0.053 RESID 9 (S): 1.726 -0.058 0.804 -0.335 0.197 0.223 RESID 10 (E): 2.964 -0.511 0.628 1.690 -0.814 0.025 RESID 29 (A): 1.277 0.131 -0.637 -0.473 0.288 0.315 RESID 30 (A): 0.574 0.007 -0.133 -0.084 -0.766 0.726 RESID 31 (L): -1.691 0.418 1.291 -2.588 0.130 -0.266 RESID 32 (H): 2.628 -0.195 4.046 ----- ----- -0.003 RESID 33 (A): ----- -0.085 ----- 2.774 0.082 ----- RESID 34 (E): ----- 0.155 ----- -1.297 2.690 ----- RESID 35 (G): -3.253 ----- ----- ----- ----- 0.367 RESID 36 (P): ----- -0.230 2.307 1.733 -0.349 ----- RESID 37 (L): -3.079 -0.441 -1.101 -2.817 -2.518 0.274 RESID 38 (A): -6.731 -1.055 1.105 1.691 -1.361 -1.256 RESID 39 (G): -1.032 ----- -0.987 -1.137 ----- 0.824 RESID 40 (L): -1.519 0.244 -0.649 ----- -2.300 0.389 RESID 41 (P): ----- 0.247 ----- -1.264 -2.303 ----- RESID 42 (V): 2.588 -0.334 ----- 3.306 -0.506 -0.811 RESID 43 (T): -3.671 0.720 ----- -3.624 -56.966 0.569 RESID 44 (R): 2.783 -0.793 ----- 5.153 -1.620 1.182 RESID 45 (S): -0.952 -0.412 ----- 6.016 -0.992 0.755 RESID 46 (D): -4.133 0.300 2.952 3.268 4.183 -1.503 RESID 47 (A): 1.335 -0.702 1.611 3.751 1.082 -0.324 RESID 48 (R): -3.641 -1.060 2.205 5.738 -2.227 0.338 RESID 49 (V): 0.106 -0.925 2.999 7.045 0.341 -0.873 RESID 50 (L): ----- -0.389 5.975 4.657 -0.340 ----- RESID 51 (I): ----- -0.543 3.931 4.667 0.211 ----- RESID 52 (F): 1.165 -0.600 1.994 4.925 -2.577 0.187 RESID 53 (N): -1.808 -0.380 4.300 2.785 -1.404 0.406 RESID 54 (E): 3.109 0.110 2.645 2.418 1.470 -0.248 RESID 55 (W): 1.832 -0.936 1.458 4.378 -1.272 0.229 RESID 56 (E): -4.788 -1.667 3.885 5.076 -1.579 0.183 RESID 57 (E): ----- -0.467 3.549 1.986 1.559 ----- RESID 58 (R): -2.185 -0.115 4.348 3.508 ----- 0.588 RESID 59 (K): -2.200 -0.882 0.425 1.638 -2.307 0.367 RESID 60 (K): -2.444 -0.628 0.820 2.666 -0.058 -0.969 RESID 61 (S): -6.360 -0.460 1.470 1.417 -1.631 -0.938 RESID 62 (E): 0.752 -1.094 -2.072 -2.316 -0.639 -1.614 RESID 63 (P): ----- -0.743 -0.411 3.369 -4.157 ----- RESID 64 (W): -5.553 -0.110 -0.101 -1.201 -3.412 -1.831 RESID 65 (L): -0.912 -0.290 2.080 0.939 0.315 -1.625 RESID 66 (R): 11.109 0.092 -0.027 0.524 -1.046 0.985 RESID 67 (L): 6.809 -0.519 -0.546 0.121 ----- -0.047 RESID 68 (D): ----- 0.152 -1.354 -2.803 0.512 ----- RESID 69 (M): 5.731 -0.096 -0.702 -0.360 1.510 0.793 RESID 70 (S): 1.534 -0.151 -1.782 -0.705 2.060 0.445 RESID 71 (D): -3.624 -0.451 1.394 3.399 ----- -0.293 RESID 72 (K): -3.044 -1.108 4.347 6.779 -1.043 -0.244 RESID 73 (A): ----- -0.852 4.060 4.268 -2.157 ----- RESID 74 (I): 2.388 -0.893 1.261 4.427 -1.328 0.013 RESID 75 (F): 3.236 -0.362 1.875 2.065 -4.909 0.492 RESID 76 (R): -4.483 0.150 -0.247 -2.091 0.334 -1.302 RESID 77 (R): -1.999 -0.068 -2.086 -1.903 1.982 -1.092 RESID 78 (Y): -6.372 1.087 -5.626 ----- 0.562 1.022 RESID 79 (P): ----- 0.410 -0.855 -1.377 0.601 ----- RESID 80 (H): -2.020 0.325 -1.340 -0.931 -0.091 0.244 RESID 81 (L): -1.476 0.246 -2.565 -5.790 -0.084 -0.688 RESID 82 (R): 5.907 ----- 1.876 ----- ----- -1.444 DATA CS_STAT_INFO N RMS: 3.689 ppm Count: 50 Average Difference: 0.224 +/- 3.720 ppm DATA CS_STAT_INFO HA RMS: 0.568 ppm Count: 62 Average Difference: 0.250 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 2.368 ppm Count: 53 Average Difference: -0.997 +/- 2.168 ppm DATA CS_STAT_INFO CA RMS: 3.131 ppm Count: 57 Average Difference: -1.369 +/- 2.841 ppm DATA CS_STAT_INFO CB RMS: 7.878 ppm Count: 55 Average Difference: 1.563 +/- 7.792 ppm DATA CS_STAT_INFO HN RMS: 0.773 ppm Count: 50 Average Difference: 0.125 +/- 0.771 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 5.350 -0.908 RESID 2 (P): CA 62.895 62.895 62.204 0.691 RESID 2 (P): CB 31.958 31.958 33.969 -2.011 RESID 3 (S): N 117.584 117.584 115.577 2.007 RESID 3 (S): H 8.434 8.434 8.518 -0.084 RESID 4 (P): HA 4.442 4.442 4.721 -0.279 RESID 4 (P): C 176.912 176.912 176.945 -0.033 RESID 4 (P): CA 63.325 63.325 62.654 0.671 RESID 4 (P): CB 32.011 32.011 32.479 -0.468 RESID 5 (L): N 121.539 121.539 122.840 -1.301 RESID 5 (L): HA 4.344 4.344 4.696 -0.352 RESID 5 (L): C 177.549 177.549 175.443 2.106 RESID 5 (L): CA 55.395 55.395 54.315 1.081 RESID 5 (L): CB 42.317 42.317 43.788 -1.471 RESID 5 (L): H 8.281 8.281 8.537 -0.256 RESID 6 (S): N 116.435 116.435 117.890 -1.455 RESID 6 (S): HA 4.464 4.464 4.795 -0.331 RESID 6 (S): C 174.630 174.630 172.897 1.733 RESID 6 (S): CA 58.262 58.262 58.850 -0.588 RESID 6 (S): CB 63.883 63.883 63.387 0.496 RESID 6 (S): H 8.250 8.250 8.727 -0.477 RESID 7 (S): N 117.774 117.774 122.570 -4.796 RESID 7 (S): HA 4.481 4.481 4.510 -0.029 RESID 7 (S): C 174.630 174.630 172.547 2.083 RESID 7 (S): CA 58.511 58.511 58.412 0.099 RESID 7 (S): CB 63.827 63.827 65.636 -1.809 RESID 7 (S): H 8.392 8.392 8.876 -0.484 RESID 8 (E): N 122.440 122.440 121.436 1.004 RESID 8 (E): HA 4.332 4.332 4.618 -0.286 RESID 8 (E): C 176.591 176.591 174.577 2.014 RESID 8 (E): CA 56.846 56.846 55.443 1.403 RESID 8 (E): CB 30.125 30.125 32.182 -2.057 RESID 8 (E): H 8.458 8.458 7.835 0.623 RESID 9 (S): N 116.179 116.179 116.668 -0.489 RESID 9 (S): HA 4.449 4.449 4.768 -0.319 RESID 9 (S): C 174.763 174.763 172.624 2.139 RESID 9 (S): CA 58.455 58.455 58.059 0.397 RESID 9 (S): CB 64.002 64.002 65.534 -1.532 RESID 9 (S): H 8.280 8.280 9.118 -0.838 RESID 10 (E): N 122.989 122.989 123.515 -0.526 RESID 10 (E): HA 4.212 4.212 4.495 -0.283 RESID 10 (E): C 176.344 176.344 173.724 2.620 RESID 10 (E): CA 56.967 56.967 56.152 0.815 RESID 10 (E): CB 30.176 30.176 31.263 -1.087 RESID 10 (E): H 8.488 8.488 8.251 0.237 RESID 29 (A): N 126.204 126.204 125.278 0.926 RESID 29 (A): HA 4.487 4.487 4.584 -0.097 RESID 29 (A): C 176.100 176.100 175.675 0.425 RESID 29 (A): CA 51.192 51.192 52.452 -1.260 RESID 29 (A): CB 20.176 20.176 20.881 -0.705 RESID 29 (A): H 8.570 8.570 8.247 0.323 RESID 30 (A): N 128.202 128.202 128.339 -0.137 RESID 30 (A): HA 4.303 4.303 5.019 -0.716 RESID 30 (A): C 176.096 176.096 175.715 0.381 RESID 30 (A): CA 51.956 51.956 51.405 0.551 RESID 30 (A): CB 18.945 18.945 21.409 -2.464 RESID 30 (A): H 8.665 8.665 8.397 0.268 RESID 31 (L): N 120.119 120.119 121.486 -1.367 RESID 31 (L): HA 4.897 4.897 4.987 -0.090 RESID 31 (L): C 178.865 178.865 175.238 3.627 RESID 31 (L): CA 52.051 52.051 54.865 -2.814 RESID 31 (L): CB 44.147 44.147 44.752 -0.605 RESID 31 (L): H 8.034 8.034 8.925 -0.891 RESID 32 (H): N 122.302 122.302 120.863 1.439 RESID 32 (H): HA 4.186 4.186 4.553 -0.367 RESID 32 (H): C 177.524 177.524 172.418 5.106 RESID 32 (H): H 8.573 8.573 7.924 0.649 RESID 33 (A): HA 4.411 4.411 4.754 -0.343 RESID 33 (A): CA 53.433 53.433 50.492 2.941 RESID 33 (A): CB 20.342 20.342 18.938 1.404 RESID 34 (E): HA 4.684 4.684 4.691 -0.007 RESID 34 (E): CA 54.841 54.841 56.064 -1.223 RESID 34 (E): CB 33.102 33.102 30.919 2.183 RESID 35 (G): N 108.193 108.193 108.167 0.026 RESID 35 (G): H 8.661 8.661 8.364 0.297 RESID 36 (P): HA 4.278 4.278 4.688 -0.410 RESID 36 (P): C 177.885 177.885 176.671 1.214 RESID 36 (P): CA 64.598 64.598 62.571 2.027 RESID 36 (P): CB 31.945 31.945 29.980 1.964 RESID 37 (L): N 117.378 117.378 116.019 1.359 RESID 37 (L): HA 4.256 4.256 4.473 -0.217 RESID 37 (L): C 174.928 174.928 177.476 -2.548 RESID 37 (L): CA 52.682 52.682 55.496 -2.814 RESID 37 (L): CB 40.999 40.999 41.863 -0.864 RESID 37 (L): H 8.557 8.557 7.780 0.777 RESID 38 (A): N 120.501 120.501 124.657 -4.156 RESID 38 (A): HA 3.476 3.476 4.273 -0.797 RESID 38 (A): C 178.760 178.760 177.378 1.382 RESID 38 (A): CA 53.756 53.756 52.845 0.911 RESID 38 (A): CB 17.949 17.949 19.516 -1.567 RESID 38 (A): H 7.202 7.202 7.899 -0.697 RESID 39 (G): N 108.963 108.963 112.365 -3.402 RESID 39 (G): C 173.272 173.272 175.526 -2.254 RESID 39 (G): CA 45.183 45.183 44.816 0.367 RESID 39 (G): H 8.942 8.942 8.547 0.395 RESID 40 (L): N 120.080 120.080 124.380 -4.300 RESID 40 (L): HA 4.830 4.830 4.178 0.652 RESID 40 (L): C 174.422 174.422 177.526 -3.104 RESID 40 (L): CB 41.282 41.282 41.637 -0.355 RESID 40 (L): H 8.216 8.216 8.797 -0.581 RESID 41 (P): HA 4.803 4.803 4.227 0.576 RESID 41 (P): CA 61.528 61.528 65.057 -3.529 RESID 41 (P): CB 31.384 31.384 31.726 -0.342 RESID 42 (V): N 121.846 121.846 122.273 -0.427 RESID 42 (V): HA 3.510 3.510 3.793 -0.283 RESID 42 (V): CA 65.888 65.888 64.159 1.729 RESID 42 (V): CB 31.208 31.208 31.326 -0.118 RESID 42 (V): H 7.784 7.784 8.250 -0.466 RESID 43 (T): N 109.158 109.158 111.952 -2.794 RESID 43 (T): HA 4.996 4.996 4.175 0.821 RESID 43 (T): CA 59.964 59.964 64.106 -4.141 RESID 43 (T): CB 12.133 12.133 69.401 -57.268 RESID 43 (T): H 8.911 8.911 7.653 1.258 RESID 44 (R): N 120.175 120.175 115.832 4.343 RESID 44 (R): HA 3.936 3.936 4.428 -0.492 RESID 44 (R): CA 60.596 60.596 55.716 4.880 RESID 44 (R): CB 29.617 29.617 32.066 -2.449 RESID 44 (R): H 9.305 9.305 7.776 1.529 RESID 45 (S): N 114.367 114.367 116.503 -2.136 RESID 45 (S): HA 4.118 4.118 4.523 -0.405 RESID 45 (S): CA 62.355 62.355 57.493 4.862 RESID 45 (S): CB 62.355 62.355 64.878 -2.523 RESID 45 (S): H 8.192 8.192 7.933 0.259 RESID 46 (D): N 120.511 120.511 128.341 -7.830 RESID 46 (D): HA 4.396 4.396 4.289 0.107 RESID 46 (D): C 177.220 177.220 175.692 1.528 RESID 46 (D): CA 58.113 58.113 53.206 4.907 RESID 46 (D): CB 43.287 43.287 40.033 3.253 RESID 46 (D): H 7.354 7.354 8.855 -1.502 RESID 47 (A): N 120.606 120.606 118.753 1.853 RESID 47 (A): HA 3.736 3.736 3.963 -0.227 RESID 47 (A): C 178.603 178.603 177.235 1.368 RESID 47 (A): CA 54.879 54.879 53.131 1.748 RESID 47 (A): CB 19.739 19.739 16.236 3.503 RESID 47 (A): H 7.838 7.838 7.242 0.596 RESID 48 (R): N 116.233 116.233 118.657 -2.424 RESID 48 (R): HA 3.796 3.796 4.653 -0.857 RESID 48 (R): C 177.903 177.903 175.241 2.662 RESID 48 (R): CA 61.517 61.517 56.717 4.800 RESID 48 (R): CB 30.351 30.351 31.405 -1.054 RESID 48 (R): H 8.060 8.060 7.917 0.143 RESID 49 (V): N 119.026 119.026 121.133 -2.107 RESID 49 (V): HA 3.636 3.636 4.465 -0.829 RESID 49 (V): C 177.817 177.817 173.977 3.840 RESID 49 (V): CA 67.018 67.018 60.283 6.735 RESID 49 (V): CB 31.821 31.821 31.857 -0.036 RESID 49 (V): H 7.413 7.413 7.701 -0.288 RESID 50 (L): HA 4.113 4.113 4.619 -0.506 RESID 50 (L): C 180.992 180.992 174.710 6.282 RESID 50 (L): CA 58.382 58.382 53.879 4.503 RESID 50 (L): CB 41.668 41.668 41.797 -0.129 RESID 51 (I): HA 3.698 3.698 4.266 -0.568 RESID 51 (I): C 178.708 178.708 175.032 3.676 RESID 51 (I): CA 65.868 65.868 61.271 4.597 RESID 51 (I): CB 38.755 38.755 39.155 -0.400 RESID 52 (F): N 123.370 123.370 119.080 4.290 RESID 52 (F): HA 4.174 4.174 4.644 -0.470 RESID 52 (F): C 176.998 176.998 176.318 0.680 RESID 52 (F): CA 62.566 62.566 57.734 4.832 RESID 52 (F): CB 39.295 39.295 38.586 0.709 RESID 52 (F): H 8.748 8.748 8.449 0.299 RESID 53 (N): N 117.944 117.944 119.382 -1.438 RESID 53 (N): HA 4.478 4.478 4.636 -0.158 RESID 53 (N): C 178.706 178.706 176.373 2.333 RESID 53 (N): CA 56.027 56.027 54.767 1.260 RESID 53 (N): CB 37.883 37.883 38.651 -0.769 RESID 53 (N): H 8.990 8.990 8.338 0.652 RESID 54 (E): N 121.168 121.168 118.188 2.980 RESID 54 (E): HA 4.123 4.123 3.972 0.151 RESID 54 (E): C 177.753 177.753 176.012 1.741 RESID 54 (E): CA 59.415 59.415 57.420 1.995 RESID 54 (E): CB 30.146 30.146 28.752 1.394 RESID 54 (E): H 8.177 8.177 8.633 -0.456 RESID 55 (W): N 122.549 122.549 120.303 2.246 RESID 55 (W): HA 4.018 4.018 4.239 -0.221 RESID 55 (W): C 176.647 176.647 176.044 0.603 RESID 55 (W): CA 61.743 61.743 58.571 3.172 RESID 55 (W): CB 27.960 27.960 28.323 -0.363 RESID 55 (W): H 8.160 8.160 7.953 0.207 RESID 56 (E): N 117.397 117.397 117.772 -0.375 RESID 56 (E): HA 2.962 2.962 4.549 -1.587 RESID 56 (E): C 178.417 178.417 174.298 4.119 RESID 56 (E): CA 59.739 59.739 54.789 4.950 RESID 56 (E): CB 29.601 29.601 29.853 -0.252 RESID 56 (E): H 8.558 8.558 8.754 -0.196 RESID 57 (E): HA 4.049 4.049 4.507 -0.458 RESID 57 (E): C 179.462 179.462 176.577 2.885 RESID 57 (E): CA 58.264 58.264 56.486 1.778 RESID 57 (E): CB 29.826 29.826 30.292 -0.466 RESID 58 (R): N 120.321 120.321 119.182 1.139 RESID 58 (R): HA 3.922 3.922 4.221 -0.299 RESID 58 (R): C 178.832 178.832 174.492 4.340 RESID 58 (R): CA 58.846 58.846 55.252 3.595 RESID 58 (R): H 8.420 8.420 8.038 0.382 RESID 59 (K): N 118.447 118.447 121.977 -3.530 RESID 59 (K): HA 3.681 3.681 4.627 -0.946 RESID 59 (K): C 176.846 176.846 174.667 2.179 RESID 59 (K): CA 57.540 57.540 56.550 0.991 RESID 59 (K): CB 30.572 30.572 34.051 -3.479 RESID 59 (K): H 8.436 8.436 8.309 0.127 RESID 60 (K): N 117.663 117.663 120.814 -3.151 RESID 60 (K): HA 3.817 3.817 4.800 -0.983 RESID 60 (K): C 177.762 177.762 176.148 1.614 RESID 60 (K): CA 59.207 59.207 55.235 3.972 RESID 60 (K): CB 32.269 32.269 34.976 -2.707 RESID 60 (K): H 6.904 6.904 8.428 -1.524 RESID 61 (S): N 110.383 110.383 116.225 -5.842 RESID 61 (S): HA 4.527 4.527 5.071 -0.544 RESID 61 (S): C 174.006 174.006 172.934 1.072 RESID 61 (S): CA 58.671 58.671 57.153 1.518 RESID 61 (S): CB 64.444 64.444 65.285 -0.841 RESID 61 (S): H 7.381 7.381 8.485 -1.104 RESID 62 (E): N 121.734 121.734 124.429 -2.695 RESID 62 (E): HA 3.681 3.681 4.665 -0.984 RESID 62 (E): C 172.751 172.751 174.826 -2.075 RESID 62 (E): CA 52.861 52.861 55.575 -2.714 RESID 62 (E): CB 30.206 30.206 30.625 -0.419 RESID 62 (E): H 7.625 7.625 9.358 -1.733 RESID 63 (P): HA 4.267 4.267 5.144 -0.877 RESID 63 (P): C 176.541 176.541 177.112 -0.571 RESID 63 (P): CA 64.621 64.621 61.048 3.573 RESID 63 (P): CB 31.452 31.452 35.440 -3.988 RESID 64 (W): N 115.298 115.298 121.002 -5.704 RESID 64 (W): HA 4.645 4.645 4.749 -0.104 RESID 64 (W): C 176.530 176.530 176.635 -0.105 RESID 64 (W): CA 56.604 56.604 57.819 -1.215 RESID 64 (W): CB 28.026 28.026 31.349 -3.322 RESID 64 (W): H 6.837 6.837 8.551 -1.714 RESID 65 (L): N 125.040 125.040 126.470 -1.430 RESID 65 (L): HA 4.149 4.149 4.397 -0.248 RESID 65 (L): C 177.528 177.528 175.530 1.998 RESID 65 (L): CA 56.277 56.277 55.599 0.678 RESID 65 (L): CB 43.152 43.152 42.795 0.357 RESID 65 (L): H 7.252 7.252 8.904 -1.652 RESID 66 (R): N 128.225 128.225 116.612 11.613 RESID 66 (R): HA 4.578 4.578 4.476 0.102 RESID 66 (R): C 175.757 175.757 175.767 -0.010 RESID 66 (R): CA 55.105 55.105 54.580 0.525 RESID 66 (R): CB 31.397 31.397 32.414 -1.017 RESID 66 (R): H 8.892 8.892 7.910 0.982 RESID 67 (L): N 127.896 127.896 120.892 7.004 RESID 67 (L): HA 3.560 3.560 4.086 -0.526 RESID 67 (L): C 175.383 175.383 175.888 -0.505 RESID 67 (L): CA 54.595 54.595 54.435 0.160 RESID 67 (L): H 8.328 8.328 8.361 -0.033 RESID 68 (D): HA 4.719 4.719 4.566 0.153 RESID 68 (D): C 174.373 174.373 175.708 -1.335 RESID 68 (D): CA 52.936 52.936 55.744 -2.808 RESID 68 (D): CB 41.363 41.363 40.853 0.509 RESID 69 (M): N 122.596 122.596 116.694 5.902 RESID 69 (M): HA 4.539 4.539 4.642 -0.103 RESID 69 (M): C 174.798 174.798 175.328 -0.530 RESID 69 (M): CA 53.657 53.657 53.685 -0.028 RESID 69 (M): CB 33.356 33.356 31.618 1.738 RESID 69 (M): H 8.777 8.777 7.976 0.801 RESID 70 (S): N 116.028 116.028 114.583 1.445 RESID 70 (S): HA 4.183 4.183 4.332 -0.149 RESID 70 (S): C 173.995 173.995 175.815 -1.820 RESID 70 (S): CA 58.683 58.683 59.422 -0.739 RESID 70 (S): CB 64.826 64.826 62.803 2.022 RESID 70 (S): H 8.179 8.179 7.662 0.517 RESID 71 (D): N 121.658 121.658 123.946 -2.288 RESID 71 (D): HA 3.788 3.788 4.235 -0.447 RESID 71 (D): C 176.757 176.757 175.701 1.056 RESID 71 (D): CA 57.426 57.426 54.076 3.350 RESID 71 (D): H 8.789 8.789 9.004 -0.215 RESID 72 (K): N 116.258 116.258 120.284 -4.026 RESID 72 (K): HA 3.751 3.751 4.852 -1.101 RESID 72 (K): C 178.882 178.882 174.562 4.320 RESID 72 (K): CA 59.891 59.891 52.959 6.932 RESID 72 (K): CB 32.195 32.195 32.765 -0.570 RESID 72 (K): H 7.876 7.876 8.049 -0.173 RESID 73 (A): HA 3.939 3.939 4.769 -0.830 RESID 73 (A): C 181.112 181.112 177.388 3.724 RESID 73 (A): CA 55.118 55.118 51.076 4.042 RESID 73 (A): CB 17.847 17.847 19.796 -1.949 RESID 74 (I): N 119.583 119.583 118.402 1.181 RESID 74 (I): HA 3.477 3.477 4.261 -0.784 RESID 74 (I): C 177.697 177.697 176.829 0.868 RESID 74 (I): CA 66.112 66.112 62.106 4.006 RESID 74 (I): CB 37.678 37.678 38.653 -0.975 RESID 74 (I): H 8.119 8.119 8.283 -0.164 RESID 75 (F): N 117.768 117.768 116.842 0.926 RESID 75 (F): HA 4.431 4.431 4.831 -0.400 RESID 75 (F): C 177.987 177.987 175.884 2.103 RESID 75 (F): CA 56.968 56.968 55.812 1.156 RESID 75 (F): CB 37.281 37.281 41.762 -4.481 RESID 75 (F): H 8.553 8.553 8.078 0.475 RESID 76 (R): N 117.370 117.370 120.710 -3.340 RESID 76 (R): HA 4.059 4.059 4.001 0.058 RESID 76 (R): C 177.520 177.520 178.478 -0.958 RESID 76 (R): CA 58.690 58.690 59.868 -1.178 RESID 76 (R): CB 30.417 30.417 29.909 0.508 RESID 76 (R): H 7.532 7.532 8.828 -1.296 RESID 77 (R): N 117.482 117.482 120.099 -2.617 RESID 77 (R): HA 3.967 3.967 4.056 -0.089 RESID 77 (R): C 176.168 176.168 178.012 -1.844 RESID 77 (R): CA 57.472 57.472 59.089 -1.617 RESID 77 (R): CB 31.746 31.746 29.727 2.019 RESID 77 (R): H 7.222 7.222 7.894 -0.672 RESID 78 (Y): N 116.126 116.126 122.204 -6.078 RESID 78 (Y): HA 5.333 5.333 4.248 1.085 RESID 78 (Y): C 172.361 172.361 178.054 -5.693 RESID 78 (Y): CB 38.546 38.546 38.032 0.514 RESID 78 (Y): H 8.823 8.823 7.873 0.950 RESID 79 (P): HA 4.441 4.441 3.983 0.458 RESID 79 (P): C 178.491 178.491 179.265 -0.774 RESID 79 (P): CA 64.854 64.854 66.243 -1.389 RESID 79 (P): CB 31.694 31.694 31.091 0.603 RESID 80 (H): N 115.604 115.604 117.557 -1.953 RESID 80 (H): HA 4.549 4.549 4.233 0.316 RESID 80 (H): C 176.202 176.202 177.583 -1.381 RESID 80 (H): CA 58.597 58.597 59.497 -0.900 RESID 80 (H): CB 29.685 29.685 29.805 -0.120 RESID 80 (H): H 8.274 8.274 8.073 0.201 RESID 81 (L): N 120.646 120.646 121.643 -0.997 RESID 81 (L): HA 4.228 4.228 3.992 0.236 RESID 81 (L): C 175.906 175.906 178.511 -2.605 RESID 81 (L): CA 54.105 54.105 59.801 -5.696 RESID 81 (L): CB 41.759 41.759 41.917 -0.158 RESID 81 (L): H 7.609 7.609 8.342 -0.733 RESID 82 (R): N 125.478 125.478 119.793 5.685 RESID 82 (R): C 180.927 180.927 178.636 2.291 RESID 82 (R): H 7.079 7.079 8.233 -1.154 N HA C CA CB H RESID 3 (S): 2.007 ----- ----- ----- ----- -0.084 RESID 4 (P): ----- -0.279 -0.033 0.671 -0.468 ----- RESID 5 (L): -1.301 -0.352 2.106 1.081 -1.471 -0.256 RESID 6 (S): -1.455 -0.331 1.733 -0.588 0.496 -0.477 RESID 7 (S): -4.796 -0.029 2.083 0.099 -1.809 -0.484 RESID 8 (E): 1.004 -0.286 2.014 1.403 -2.057 0.623 RESID 9 (S): -0.489 -0.319 2.139 0.397 -1.532 -0.838 RESID 10 (E): -0.526 -0.283 2.620 0.815 -1.087 0.237 RESID 29 (A): 0.926 -0.097 0.425 -1.260 -0.705 0.323 RESID 30 (A): -0.137 -0.716 0.381 0.551 -2.464 0.268 RESID 31 (L): -1.367 -0.090 3.627 -2.814 -0.605 -0.891 RESID 32 (H): 1.439 -0.367 5.106 ----- ----- 0.649 RESID 33 (A): ----- -0.343 ----- 2.941 1.404 ----- RESID 34 (E): ----- -0.007 ----- -1.223 2.183 ----- RESID 35 (G): 0.026 ----- ----- ----- ----- 0.297 RESID 36 (P): ----- -0.410 1.214 2.027 1.964 ----- RESID 37 (L): 1.359 -0.217 -2.548 -2.814 -0.864 0.777 RESID 38 (A): -4.156 -0.797 1.382 0.911 -1.567 -0.697 RESID 39 (G): -3.402 ----- -2.254 0.367 ----- 0.395 RESID 40 (L): -4.300 0.652 -3.104 ----- -0.355 -0.581 RESID 41 (P): ----- 0.576 ----- -3.529 -0.342 ----- RESID 42 (V): -0.427 -0.283 ----- 1.729 -0.118 -0.466 RESID 43 (T): -2.794 0.821 ----- -4.141 -57.268 1.258 RESID 44 (R): 4.343 -0.492 ----- 4.880 -2.449 1.529 RESID 45 (S): -2.136 -0.405 ----- 4.862 -2.523 0.259 RESID 46 (D): -7.830 0.107 1.528 4.907 3.253 -1.502 RESID 47 (A): 1.853 -0.227 1.368 1.748 3.503 0.596 RESID 48 (R): -2.424 -0.857 2.662 4.800 -1.054 0.143 RESID 49 (V): -2.107 -0.829 3.840 6.735 -0.036 -0.288 RESID 50 (L): ----- -0.506 6.282 4.503 -0.129 ----- RESID 51 (I): ----- -0.568 3.676 4.597 -0.400 ----- RESID 52 (F): 4.290 -0.470 0.680 4.832 0.709 0.299 RESID 53 (N): -1.438 -0.158 2.333 1.260 -0.769 0.652 RESID 54 (E): 2.980 0.151 1.741 1.995 1.394 -0.456 RESID 55 (W): 2.246 -0.221 0.603 3.172 -0.363 0.207 RESID 56 (E): -0.375 -1.587 4.119 4.950 -0.252 -0.196 RESID 57 (E): ----- -0.458 2.885 1.778 -0.466 ----- RESID 58 (R): 1.139 -0.299 4.340 3.595 ----- 0.382 RESID 59 (K): -3.530 -0.946 2.179 0.991 -3.479 0.127 RESID 60 (K): -3.151 -0.983 1.614 3.972 -2.707 -1.524 RESID 61 (S): -5.842 -0.544 1.072 1.518 -0.841 -1.104 RESID 62 (E): -2.695 -0.984 -2.075 -2.714 -0.419 -1.733 RESID 63 (P): ----- -0.877 -0.571 3.573 -3.988 ----- RESID 64 (W): -5.704 -0.104 -0.105 -1.215 -3.322 -1.714 RESID 65 (L): -1.430 -0.248 1.998 0.678 0.357 -1.652 RESID 66 (R): 11.613 0.102 -0.010 0.525 -1.017 0.982 RESID 67 (L): 7.004 -0.526 -0.505 0.160 ----- -0.033 RESID 68 (D): ----- 0.153 -1.335 -2.808 0.509 ----- RESID 69 (M): 5.902 -0.103 -0.530 -0.028 1.738 0.801 RESID 70 (S): 1.445 -0.149 -1.820 -0.739 2.022 0.517 RESID 71 (D): -2.288 -0.447 1.056 3.350 ----- -0.215 RESID 72 (K): -4.026 -1.101 4.320 6.932 -0.570 -0.173 RESID 73 (A): ----- -0.830 3.724 4.042 -1.949 ----- RESID 74 (I): 1.181 -0.784 0.868 4.006 -0.975 -0.164 RESID 75 (F): 0.926 -0.400 2.103 1.156 -4.481 0.475 RESID 76 (R): -3.340 0.058 -0.958 -1.178 0.508 -1.296 RESID 77 (R): -2.617 -0.089 -1.844 -1.617 2.019 -0.672 RESID 78 (Y): -6.078 1.085 -5.693 ----- 0.514 0.950 RESID 79 (P): ----- 0.458 -0.774 -1.389 0.603 ----- RESID 80 (H): -1.953 0.316 -1.381 -0.900 -0.120 0.201 RESID 81 (L): -0.997 0.236 -2.605 -5.696 -0.158 -0.733 RESID 82 (R): 5.685 ----- 2.291 ----- ----- -1.154 DATA CS_STAT_INFO N RMS: 3.643 ppm Count: 50 Average Difference: 0.555 +/- 3.637 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 62 Average Difference: 0.285 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 2.521 ppm Count: 53 Average Difference: -1.018 +/- 2.328 ppm DATA CS_STAT_INFO CA RMS: 3.011 ppm Count: 57 Average Difference: -1.203 +/- 2.785 ppm DATA CS_STAT_INFO CB RMS: 7.913 ppm Count: 55 Average Difference: 1.527 +/- 7.836 ppm DATA CS_STAT_INFO HN RMS: 0.800 ppm Count: 50 Average Difference: 0.129 +/- 0.797 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.874 -0.432 RESID 2 (P): CA 62.895 62.895 62.411 0.484 RESID 2 (P): CB 31.958 31.958 33.211 -1.253 RESID 3 (S): N 117.584 117.584 116.687 0.897 RESID 3 (S): H 8.434 8.434 8.276 0.158 RESID 4 (P): HA 4.442 4.442 5.024 -0.582 RESID 4 (P): C 176.912 176.912 175.911 1.001 RESID 4 (P): CA 63.325 63.325 62.127 1.198 RESID 4 (P): CB 32.011 32.011 32.687 -0.676 RESID 5 (L): N 121.539 121.539 123.512 -1.973 RESID 5 (L): HA 4.344 4.344 4.777 -0.433 RESID 5 (L): C 177.549 177.549 175.314 2.235 RESID 5 (L): CA 55.395 55.395 54.588 0.807 RESID 5 (L): CB 42.317 42.317 44.278 -1.961 RESID 5 (L): H 8.281 8.281 8.851 -0.570 RESID 6 (S): N 116.435 116.435 116.710 -0.275 RESID 6 (S): HA 4.464 4.464 4.657 -0.193 RESID 6 (S): C 174.630 174.630 173.116 1.514 RESID 6 (S): CA 58.262 58.262 57.849 0.413 RESID 6 (S): CB 63.883 63.883 65.942 -2.059 RESID 6 (S): H 8.250 8.250 8.789 -0.539 RESID 7 (S): N 117.774 117.774 115.493 2.281 RESID 7 (S): HA 4.481 4.481 4.508 -0.027 RESID 7 (S): C 174.630 174.630 172.088 2.542 RESID 7 (S): CA 58.511 58.511 57.012 1.499 RESID 7 (S): CB 63.827 63.827 65.208 -1.381 RESID 7 (S): H 8.392 8.392 7.422 0.970 RESID 8 (E): N 122.440 122.440 118.626 3.814 RESID 8 (E): HA 4.332 4.332 4.641 -0.309 RESID 8 (E): C 176.591 176.591 175.442 1.149 RESID 8 (E): CA 56.846 56.846 55.913 0.933 RESID 8 (E): CB 30.125 30.125 31.725 -1.600 RESID 8 (E): H 8.458 8.458 8.712 -0.254 RESID 9 (S): N 116.179 116.179 117.648 -1.469 RESID 9 (S): HA 4.449 4.449 4.712 -0.263 RESID 9 (S): C 174.763 174.763 173.082 1.681 RESID 9 (S): CA 58.455 58.455 58.205 0.250 RESID 9 (S): CB 64.002 64.002 64.709 -0.707 RESID 9 (S): H 8.280 8.280 8.823 -0.543 RESID 10 (E): N 122.989 122.989 124.514 -1.525 RESID 10 (E): HA 4.212 4.212 4.319 -0.107 RESID 10 (E): C 176.344 176.344 174.731 1.613 RESID 10 (E): CA 56.967 56.967 55.611 1.356 RESID 10 (E): CB 30.176 30.176 31.953 -1.777 RESID 10 (E): H 8.488 8.488 8.210 0.278 RESID 29 (A): N 126.204 126.204 123.758 2.446 RESID 29 (A): HA 4.487 4.487 4.486 0.001 RESID 29 (A): C 176.100 176.100 175.904 0.196 RESID 29 (A): CA 51.192 51.192 51.965 -0.773 RESID 29 (A): CB 20.176 20.176 20.690 -0.514 RESID 29 (A): H 8.570 8.570 8.046 0.524 RESID 30 (A): N 128.202 128.202 128.074 0.128 RESID 30 (A): HA 4.303 4.303 5.073 -0.770 RESID 30 (A): C 176.096 176.096 175.798 0.298 RESID 30 (A): CA 51.956 51.956 51.438 0.518 RESID 30 (A): CB 18.945 18.945 21.566 -2.621 RESID 30 (A): H 8.665 8.665 8.391 0.274 RESID 31 (L): N 120.119 120.119 122.151 -2.032 RESID 31 (L): HA 4.897 4.897 4.979 -0.082 RESID 31 (L): C 178.865 178.865 175.496 3.369 RESID 31 (L): CA 52.051 52.051 55.750 -3.699 RESID 31 (L): CB 44.147 44.147 44.315 -0.168 RESID 31 (L): H 8.034 8.034 9.168 -1.134 RESID 32 (H): N 122.302 122.302 121.708 0.594 RESID 32 (H): HA 4.186 4.186 3.915 0.271 RESID 32 (H): C 177.524 177.524 172.337 5.187 RESID 32 (H): H 8.573 8.573 7.310 1.263 RESID 33 (A): HA 4.411 4.411 4.714 -0.303 RESID 33 (A): CA 53.433 53.433 51.151 2.282 RESID 33 (A): CB 20.342 20.342 20.195 0.147 RESID 34 (E): HA 4.684 4.684 4.693 -0.009 RESID 34 (E): CA 54.841 54.841 56.333 -1.492 RESID 34 (E): CB 33.102 33.102 30.736 2.366 RESID 35 (G): N 108.193 108.193 109.352 -1.159 RESID 35 (G): H 8.661 8.661 8.244 0.417 RESID 36 (P): HA 4.278 4.278 4.509 -0.231 RESID 36 (P): C 177.885 177.885 175.769 2.116 RESID 36 (P): CA 64.598 64.598 63.338 1.260 RESID 36 (P): CB 31.945 31.945 32.289 -0.344 RESID 37 (L): N 117.378 117.378 122.828 -5.450 RESID 37 (L): HA 4.256 4.256 4.696 -0.440 RESID 37 (L): C 174.928 174.928 176.889 -1.961 RESID 37 (L): CA 52.682 52.682 53.961 -1.279 RESID 37 (L): CB 40.999 40.999 44.295 -3.296 RESID 37 (L): H 8.557 8.557 8.131 0.426 RESID 38 (A): N 120.501 120.501 123.870 -3.369 RESID 38 (A): HA 3.476 3.476 4.476 -1.000 RESID 38 (A): C 178.760 178.760 176.794 1.966 RESID 38 (A): CA 53.756 53.756 51.624 2.132 RESID 38 (A): CB 17.949 17.949 19.852 -1.903 RESID 38 (A): H 7.202 7.202 8.352 -1.150 RESID 39 (G): N 108.963 108.963 107.889 1.074 RESID 39 (G): C 173.272 173.272 174.773 -1.501 RESID 39 (G): CA 45.183 45.183 45.399 -0.216 RESID 39 (G): H 8.942 8.942 8.395 0.547 RESID 40 (L): N 120.080 120.080 122.455 -2.375 RESID 40 (L): HA 4.830 4.830 4.731 0.099 RESID 40 (L): C 174.422 174.422 176.548 -2.126 RESID 40 (L): CB 41.282 41.282 42.485 -1.203 RESID 40 (L): H 8.216 8.216 8.439 -0.223 RESID 41 (P): HA 4.803 4.803 4.458 0.345 RESID 41 (P): CA 61.528 61.528 64.309 -2.781 RESID 41 (P): CB 31.384 31.384 32.018 -0.634 RESID 42 (V): N 121.846 121.846 118.273 3.573 RESID 42 (V): HA 3.510 3.510 3.973 -0.463 RESID 42 (V): CA 65.888 65.888 63.979 1.909 RESID 42 (V): CB 31.208 31.208 29.786 1.422 RESID 42 (V): H 7.784 7.784 8.609 -0.825 RESID 43 (T): N 109.158 109.158 113.147 -3.989 RESID 43 (T): HA 4.996 4.996 4.317 0.679 RESID 43 (T): CA 59.964 59.964 64.678 -4.714 RESID 43 (T): CB 12.133 12.133 69.321 -57.188 RESID 43 (T): H 8.911 8.911 8.113 0.798 RESID 44 (R): N 120.175 120.175 115.845 4.330 RESID 44 (R): HA 3.936 3.936 4.477 -0.541 RESID 44 (R): CA 60.596 60.596 55.962 4.634 RESID 44 (R): CB 29.617 29.617 30.722 -1.105 RESID 44 (R): H 9.305 9.305 8.416 0.889 RESID 45 (S): N 114.367 114.367 116.505 -2.138 RESID 45 (S): HA 4.118 4.118 4.578 -0.460 RESID 45 (S): CA 62.355 62.355 57.653 4.702 RESID 45 (S): CB 62.355 62.355 65.580 -3.225 RESID 45 (S): H 8.192 8.192 7.489 0.703 RESID 46 (D): N 120.511 120.511 124.595 -4.084 RESID 46 (D): HA 4.396 4.396 4.278 0.118 RESID 46 (D): C 177.220 177.220 176.361 0.859 RESID 46 (D): CA 58.113 58.113 54.855 3.258 RESID 46 (D): CB 43.287 43.287 40.747 2.540 RESID 46 (D): H 7.354 7.354 8.964 -1.610 RESID 47 (A): N 120.606 120.606 122.808 -2.202 RESID 47 (A): HA 3.736 3.736 4.073 -0.337 RESID 47 (A): C 178.603 178.603 178.589 0.014 RESID 47 (A): CA 54.879 54.879 54.816 0.063 RESID 47 (A): CB 19.739 19.739 19.283 0.456 RESID 47 (A): H 7.838 7.838 8.271 -0.433 RESID 48 (R): N 116.233 116.233 119.325 -3.092 RESID 48 (R): HA 3.796 3.796 4.507 -0.711 RESID 48 (R): C 177.903 177.903 174.686 3.217 RESID 48 (R): CA 61.517 61.517 56.310 5.207 RESID 48 (R): CB 30.351 30.351 30.616 -0.265 RESID 48 (R): H 8.060 8.060 7.927 0.133 RESID 49 (V): N 119.026 119.026 118.613 0.413 RESID 49 (V): HA 3.636 3.636 4.503 -0.867 RESID 49 (V): C 177.817 177.817 174.510 3.307 RESID 49 (V): CA 67.018 67.018 59.959 7.059 RESID 49 (V): CB 31.821 31.821 31.527 0.294 RESID 49 (V): H 7.413 7.413 8.113 -0.700 RESID 50 (L): HA 4.113 4.113 4.883 -0.770 RESID 50 (L): C 180.992 180.992 174.657 6.335 RESID 50 (L): CA 58.382 58.382 53.804 4.577 RESID 50 (L): CB 41.668 41.668 42.200 -0.533 RESID 51 (I): HA 3.698 3.698 4.355 -0.657 RESID 51 (I): C 178.708 178.708 174.519 4.189 RESID 51 (I): CA 65.868 65.868 61.038 4.830 RESID 51 (I): CB 38.755 38.755 39.083 -0.328 RESID 52 (F): N 123.370 123.370 119.236 4.134 RESID 52 (F): HA 4.174 4.174 4.734 -0.560 RESID 52 (F): C 176.998 176.998 174.301 2.697 RESID 52 (F): CA 62.566 62.566 57.365 5.201 RESID 52 (F): CB 39.295 39.295 40.663 -1.368 RESID 52 (F): H 8.748 8.748 8.336 0.412 RESID 53 (N): N 117.944 117.944 119.260 -1.316 RESID 53 (N): HA 4.478 4.478 4.907 -0.429 RESID 53 (N): C 178.706 178.706 174.171 4.535 RESID 53 (N): CA 56.027 56.027 52.840 3.188 RESID 53 (N): CB 37.883 37.883 40.644 -2.761 RESID 53 (N): H 8.990 8.990 8.564 0.426 RESID 54 (E): N 121.168 121.168 120.041 1.127 RESID 54 (E): HA 4.123 4.123 4.592 -0.469 RESID 54 (E): C 177.753 177.753 175.529 2.224 RESID 54 (E): CA 59.415 59.415 55.594 3.821 RESID 54 (E): CB 30.146 30.146 31.421 -1.275 RESID 54 (E): H 8.177 8.177 8.430 -0.253 RESID 55 (W): N 122.549 122.549 123.640 -1.091 RESID 55 (W): HA 4.018 4.018 4.428 -0.410 RESID 55 (W): C 176.647 176.647 175.172 1.475 RESID 55 (W): CA 61.743 61.743 58.742 3.001 RESID 55 (W): CB 27.960 27.960 27.685 0.275 RESID 55 (W): H 8.160 8.160 8.673 -0.513 RESID 56 (E): N 117.397 117.397 118.155 -0.758 RESID 56 (E): HA 2.962 2.962 4.546 -1.584 RESID 56 (E): C 178.417 178.417 174.393 4.024 RESID 56 (E): CA 59.739 59.739 53.801 5.938 RESID 56 (E): CB 29.601 29.601 29.374 0.227 RESID 56 (E): H 8.558 8.558 8.422 0.136 RESID 57 (E): HA 4.049 4.049 4.342 -0.293 RESID 57 (E): C 179.462 179.462 177.210 2.252 RESID 57 (E): CA 58.264 58.264 56.309 1.955 RESID 57 (E): CB 29.826 29.826 30.072 -0.246 RESID 58 (R): N 120.321 120.321 120.192 0.129 RESID 58 (R): HA 3.922 3.922 4.060 -0.138 RESID 58 (R): C 178.832 178.832 175.736 3.096 RESID 58 (R): CA 58.846 58.846 56.134 2.712 RESID 58 (R): H 8.420 8.420 8.502 -0.082 RESID 59 (K): N 118.447 118.447 119.666 -1.219 RESID 59 (K): HA 3.681 3.681 4.250 -0.569 RESID 59 (K): C 176.846 176.846 175.775 1.071 RESID 59 (K): CA 57.540 57.540 56.890 0.650 RESID 59 (K): CB 30.572 30.572 32.429 -1.857 RESID 59 (K): H 8.436 8.436 8.118 0.318 RESID 60 (K): N 117.663 117.663 122.568 -4.905 RESID 60 (K): HA 3.817 3.817 4.657 -0.840 RESID 60 (K): C 177.762 177.762 175.666 2.096 RESID 60 (K): CA 59.207 59.207 55.354 3.853 RESID 60 (K): CB 32.269 32.269 35.840 -3.571 RESID 60 (K): H 6.904 6.904 8.475 -1.571 RESID 61 (S): N 110.383 110.383 115.740 -5.357 RESID 61 (S): HA 4.527 4.527 5.090 -0.563 RESID 61 (S): C 174.006 174.006 173.116 0.890 RESID 61 (S): CA 58.671 58.671 57.082 1.589 RESID 61 (S): CB 64.444 64.444 64.929 -0.485 RESID 61 (S): H 7.381 7.381 8.420 -1.039 RESID 62 (E): N 121.734 121.734 124.810 -3.076 RESID 62 (E): HA 3.681 3.681 4.628 -0.947 RESID 62 (E): C 172.751 172.751 174.786 -2.035 RESID 62 (E): CA 52.861 52.861 55.636 -2.775 RESID 62 (E): CB 30.206 30.206 30.643 -0.437 RESID 62 (E): H 7.625 7.625 9.322 -1.698 RESID 63 (P): HA 4.267 4.267 5.129 -0.862 RESID 63 (P): C 176.541 176.541 177.051 -0.510 RESID 63 (P): CA 64.621 64.621 61.073 3.548 RESID 63 (P): CB 31.452 31.452 35.544 -4.092 RESID 64 (W): N 115.298 115.298 120.859 -5.561 RESID 64 (W): HA 4.645 4.645 4.772 -0.127 RESID 64 (W): C 176.530 176.530 176.602 -0.072 RESID 64 (W): CA 56.604 56.604 57.727 -1.123 RESID 64 (W): CB 28.026 28.026 31.529 -3.503 RESID 64 (W): H 6.837 6.837 8.572 -1.735 RESID 65 (L): N 125.040 125.040 125.859 -0.819 RESID 65 (L): HA 4.149 4.149 4.434 -0.285 RESID 65 (L): C 177.528 177.528 175.438 2.090 RESID 65 (L): CA 56.277 56.277 55.371 0.906 RESID 65 (L): CB 43.152 43.152 42.855 0.297 RESID 65 (L): H 7.252 7.252 8.878 -1.626 RESID 66 (R): N 128.225 128.225 117.039 11.186 RESID 66 (R): HA 4.578 4.578 4.486 0.092 RESID 66 (R): C 175.757 175.757 175.803 -0.046 RESID 66 (R): CA 55.105 55.105 54.572 0.533 RESID 66 (R): CB 31.397 31.397 32.450 -1.052 RESID 66 (R): H 8.892 8.892 7.901 0.991 RESID 67 (L): N 127.896 127.896 121.141 6.755 RESID 67 (L): HA 3.560 3.560 4.077 -0.517 RESID 67 (L): C 175.383 175.383 175.933 -0.550 RESID 67 (L): CA 54.595 54.595 54.511 0.084 RESID 67 (L): H 8.328 8.328 8.383 -0.055 RESID 68 (D): HA 4.719 4.719 4.595 0.124 RESID 68 (D): C 174.373 174.373 175.922 -1.549 RESID 68 (D): CA 52.936 52.936 55.666 -2.731 RESID 68 (D): CB 41.363 41.363 40.808 0.555 RESID 69 (M): N 122.596 122.596 116.808 5.788 RESID 69 (M): HA 4.539 4.539 4.640 -0.101 RESID 69 (M): C 174.798 174.798 175.529 -0.731 RESID 69 (M): CA 53.657 53.657 54.053 -0.396 RESID 69 (M): CB 33.356 33.356 31.859 1.497 RESID 69 (M): H 8.777 8.777 7.966 0.811 RESID 70 (S): N 116.028 116.028 114.881 1.147 RESID 70 (S): HA 4.183 4.183 4.409 -0.226 RESID 70 (S): C 173.995 173.995 175.619 -1.624 RESID 70 (S): CA 58.683 58.683 59.419 -0.736 RESID 70 (S): CB 64.826 64.826 62.906 1.921 RESID 70 (S): H 8.179 8.179 7.648 0.531 RESID 71 (D): N 121.658 121.658 124.860 -3.202 RESID 71 (D): HA 3.788 3.788 4.336 -0.548 RESID 71 (D): C 176.757 176.757 176.014 0.743 RESID 71 (D): CA 57.426 57.426 54.083 3.343 RESID 71 (D): H 8.789 8.789 8.954 -0.165 RESID 72 (K): N 116.258 116.258 120.275 -4.017 RESID 72 (K): HA 3.751 3.751 4.856 -1.105 RESID 72 (K): C 178.882 178.882 174.551 4.331 RESID 72 (K): CA 59.891 59.891 52.961 6.930 RESID 72 (K): CB 32.195 32.195 32.895 -0.700 RESID 72 (K): H 7.876 7.876 8.070 -0.194 RESID 73 (A): HA 3.939 3.939 4.809 -0.870 RESID 73 (A): C 181.112 181.112 177.249 3.863 RESID 73 (A): CA 55.118 55.118 51.141 3.978 RESID 73 (A): CB 17.847 17.847 19.880 -2.033 RESID 74 (I): N 119.583 119.583 117.288 2.295 RESID 74 (I): HA 3.477 3.477 4.407 -0.930 RESID 74 (I): C 177.697 177.697 176.363 1.334 RESID 74 (I): CA 66.112 66.112 61.744 4.368 RESID 74 (I): CB 37.678 37.678 39.019 -1.341 RESID 74 (I): H 8.119 8.119 8.139 -0.020 RESID 75 (F): N 117.768 117.768 114.542 3.226 RESID 75 (F): HA 4.431 4.431 4.806 -0.375 RESID 75 (F): C 177.987 177.987 176.032 1.955 RESID 75 (F): CA 56.968 56.968 54.941 2.027 RESID 75 (F): CB 37.281 37.281 42.222 -4.941 RESID 75 (F): H 8.553 8.553 8.146 0.407 RESID 76 (R): N 117.370 117.370 122.031 -4.661 RESID 76 (R): HA 4.059 4.059 4.067 -0.008 RESID 76 (R): C 177.520 177.520 177.956 -0.436 RESID 76 (R): CA 58.690 58.690 60.120 -1.431 RESID 76 (R): CB 30.417 30.417 30.137 0.279 RESID 76 (R): H 7.532 7.532 8.789 -1.257 RESID 77 (R): N 117.482 117.482 119.881 -2.399 RESID 77 (R): HA 3.967 3.967 4.011 -0.044 RESID 77 (R): C 176.168 176.168 178.214 -2.046 RESID 77 (R): CA 57.472 57.472 59.495 -2.023 RESID 77 (R): CB 31.746 31.746 29.744 2.002 RESID 77 (R): H 7.222 7.222 8.339 -1.117 RESID 78 (Y): N 116.126 116.126 122.488 -6.362 RESID 78 (Y): HA 5.333 5.333 4.271 1.062 RESID 78 (Y): C 172.361 172.361 178.021 -5.660 RESID 78 (Y): CB 38.546 38.546 38.001 0.545 RESID 78 (Y): H 8.823 8.823 7.761 1.062 RESID 79 (P): HA 4.441 4.441 3.992 0.449 RESID 79 (P): C 178.491 178.491 179.310 -0.819 RESID 79 (P): CA 64.854 64.854 66.152 -1.298 RESID 79 (P): CB 31.694 31.694 31.058 0.636 RESID 80 (H): N 115.604 115.604 117.467 -1.863 RESID 80 (H): HA 4.549 4.549 4.243 0.306 RESID 80 (H): C 176.202 176.202 177.555 -1.353 RESID 80 (H): CA 58.597 58.597 59.495 -0.897 RESID 80 (H): CB 29.685 29.685 29.866 -0.181 RESID 80 (H): H 8.274 8.274 8.152 0.122 RESID 81 (L): N 120.646 120.646 121.776 -1.130 RESID 81 (L): HA 4.228 4.228 3.986 0.242 RESID 81 (L): C 175.906 175.906 178.456 -2.550 RESID 81 (L): CA 54.105 54.105 59.785 -5.680 RESID 81 (L): CB 41.759 41.759 41.898 -0.139 RESID 81 (L): H 7.609 7.609 8.326 -0.717 RESID 82 (R): N 125.478 125.478 119.681 5.797 RESID 82 (R): C 180.927 180.927 178.653 2.274 RESID 82 (R): H 7.079 7.079 8.211 -1.132 N HA C CA CB H RESID 3 (S): 0.897 ----- ----- ----- ----- 0.158 RESID 4 (P): ----- -0.582 1.001 1.198 -0.676 ----- RESID 5 (L): -1.973 -0.433 2.235 0.807 -1.961 -0.570 RESID 6 (S): -0.275 -0.193 1.514 0.413 -2.059 -0.539 RESID 7 (S): 2.281 -0.027 2.542 1.499 -1.381 0.970 RESID 8 (E): 3.814 -0.309 1.149 0.933 -1.600 -0.254 RESID 9 (S): -1.469 -0.263 1.681 0.250 -0.707 -0.543 RESID 10 (E): -1.525 -0.107 1.613 1.356 -1.777 0.278 RESID 29 (A): 2.446 0.001 0.196 -0.773 -0.514 0.524 RESID 30 (A): 0.128 -0.770 0.298 0.518 -2.621 0.274 RESID 31 (L): -2.032 -0.082 3.369 -3.699 -0.168 -1.134 RESID 32 (H): 0.594 0.271 5.187 ----- ----- 1.263 RESID 33 (A): ----- -0.303 ----- 2.282 0.147 ----- RESID 34 (E): ----- -0.009 ----- -1.492 2.366 ----- RESID 35 (G): -1.159 ----- ----- ----- ----- 0.417 RESID 36 (P): ----- -0.231 2.116 1.260 -0.344 ----- RESID 37 (L): -5.450 -0.440 -1.961 -1.279 -3.296 0.426 RESID 38 (A): -3.369 -1.000 1.966 2.132 -1.903 -1.150 RESID 39 (G): 1.074 ----- -1.501 -0.216 ----- 0.547 RESID 40 (L): -2.375 0.099 -2.126 ----- -1.203 -0.223 RESID 41 (P): ----- 0.345 ----- -2.781 -0.634 ----- RESID 42 (V): 3.573 -0.463 ----- 1.909 1.422 -0.825 RESID 43 (T): -3.989 0.679 ----- -4.714 -57.188 0.798 RESID 44 (R): 4.330 -0.541 ----- 4.634 -1.105 0.889 RESID 45 (S): -2.138 -0.460 ----- 4.702 -3.225 0.703 RESID 46 (D): -4.084 0.118 0.859 3.258 2.540 -1.610 RESID 47 (A): -2.202 -0.337 0.014 0.063 0.456 -0.433 RESID 48 (R): -3.092 -0.711 3.217 5.207 -0.265 0.133 RESID 49 (V): 0.413 -0.867 3.307 7.059 0.294 -0.700 RESID 50 (L): ----- -0.770 6.335 4.577 -0.533 ----- RESID 51 (I): ----- -0.657 4.189 4.830 -0.328 ----- RESID 52 (F): 4.134 -0.560 2.697 5.201 -1.368 0.412 RESID 53 (N): -1.316 -0.429 4.535 3.188 -2.761 0.426 RESID 54 (E): 1.127 -0.469 2.224 3.821 -1.275 -0.253 RESID 55 (W): -1.091 -0.410 1.475 3.001 0.275 -0.513 RESID 56 (E): -0.758 -1.584 4.024 5.938 0.227 0.136 RESID 57 (E): ----- -0.293 2.252 1.955 -0.246 ----- RESID 58 (R): 0.129 -0.138 3.096 2.712 ----- -0.082 RESID 59 (K): -1.219 -0.569 1.071 0.650 -1.857 0.318 RESID 60 (K): -4.905 -0.840 2.096 3.853 -3.571 -1.571 RESID 61 (S): -5.357 -0.563 0.890 1.589 -0.485 -1.039 RESID 62 (E): -3.076 -0.947 -2.035 -2.775 -0.437 -1.698 RESID 63 (P): ----- -0.862 -0.510 3.548 -4.092 ----- RESID 64 (W): -5.561 -0.127 -0.072 -1.123 -3.503 -1.735 RESID 65 (L): -0.819 -0.285 2.090 0.906 0.297 -1.626 RESID 66 (R): 11.186 0.092 -0.046 0.533 -1.052 0.991 RESID 67 (L): 6.755 -0.517 -0.550 0.084 ----- -0.055 RESID 68 (D): ----- 0.124 -1.549 -2.731 0.555 ----- RESID 69 (M): 5.788 -0.101 -0.731 -0.396 1.497 0.811 RESID 70 (S): 1.147 -0.226 -1.624 -0.736 1.921 0.531 RESID 71 (D): -3.202 -0.548 0.743 3.343 ----- -0.165 RESID 72 (K): -4.017 -1.105 4.331 6.930 -0.700 -0.194 RESID 73 (A): ----- -0.870 3.863 3.978 -2.033 ----- RESID 74 (I): 2.295 -0.930 1.334 4.368 -1.341 -0.020 RESID 75 (F): 3.226 -0.375 1.955 2.027 -4.941 0.407 RESID 76 (R): -4.661 -0.008 -0.436 -1.431 0.279 -1.257 RESID 77 (R): -2.399 -0.044 -2.046 -2.023 2.002 -1.117 RESID 78 (Y): -6.362 1.062 -5.660 ----- 0.545 1.062 RESID 79 (P): ----- 0.449 -0.819 -1.298 0.636 ----- RESID 80 (H): -1.863 0.306 -1.353 -0.897 -0.181 0.122 RESID 81 (L): -1.130 0.242 -2.550 -5.680 -0.139 -0.717 RESID 82 (R): 5.797 ----- 2.274 ----- ----- -1.132 DATA CS_STAT_INFO N RMS: 3.586 ppm Count: 50 Average Difference: 0.435 +/- 3.596 ppm DATA CS_STAT_INFO HA RMS: 0.554 ppm Count: 62 Average Difference: 0.299 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 2.517 ppm Count: 53 Average Difference: -1.098 +/- 2.287 ppm DATA CS_STAT_INFO CA RMS: 3.082 ppm Count: 57 Average Difference: -1.280 +/- 2.828 ppm DATA CS_STAT_INFO CB RMS: 7.907 ppm Count: 55 Average Difference: 1.805 +/- 7.769 ppm DATA CS_STAT_INFO HN RMS: 0.824 ppm Count: 50 Average Difference: 0.171 +/- 0.815 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.833 -0.391 RESID 2 (P): CA 62.895 62.895 62.454 0.441 RESID 2 (P): CB 31.958 31.958 33.191 -1.233 RESID 3 (S): N 117.584 117.584 116.585 0.999 RESID 3 (S): H 8.434 8.434 8.887 -0.453 RESID 4 (P): HA 4.442 4.442 5.181 -0.739 RESID 4 (P): C 176.912 176.912 176.258 0.654 RESID 4 (P): CA 63.325 63.325 62.476 0.849 RESID 4 (P): CB 32.011 32.011 33.445 -1.434 RESID 5 (L): N 121.539 121.539 121.018 0.521 RESID 5 (L): HA 4.344 4.344 4.944 -0.600 RESID 5 (L): C 177.549 177.549 174.848 2.701 RESID 5 (L): CA 55.395 55.395 54.239 1.156 RESID 5 (L): CB 42.317 42.317 43.943 -1.626 RESID 5 (L): H 8.281 8.281 8.558 -0.277 RESID 6 (S): N 116.435 116.435 117.486 -1.051 RESID 6 (S): HA 4.464 4.464 4.690 -0.226 RESID 6 (S): C 174.630 174.630 172.755 1.875 RESID 6 (S): CA 58.262 58.262 57.591 0.671 RESID 6 (S): CB 63.883 63.883 65.671 -1.788 RESID 6 (S): H 8.250 8.250 9.480 -1.230 RESID 7 (S): N 117.774 117.774 118.354 -0.580 RESID 7 (S): HA 4.481 4.481 4.664 -0.183 RESID 7 (S): C 174.630 174.630 172.109 2.521 RESID 7 (S): CA 58.511 58.511 57.308 1.203 RESID 7 (S): CB 63.827 63.827 66.446 -2.619 RESID 7 (S): H 8.392 8.392 8.162 0.230 RESID 8 (E): N 122.440 122.440 121.481 0.959 RESID 8 (E): HA 4.332 4.332 4.467 -0.135 RESID 8 (E): C 176.591 176.591 174.843 1.748 RESID 8 (E): CA 56.846 56.846 56.068 0.778 RESID 8 (E): CB 30.125 30.125 32.959 -2.834 RESID 8 (E): H 8.458 8.458 9.401 -0.943 RESID 9 (S): N 116.179 116.179 115.929 0.250 RESID 9 (S): HA 4.449 4.449 4.787 -0.338 RESID 9 (S): C 174.763 174.763 172.159 2.604 RESID 9 (S): CA 58.455 58.455 57.228 1.227 RESID 9 (S): CB 64.002 64.002 65.402 -1.400 RESID 9 (S): H 8.280 8.280 7.720 0.560 RESID 10 (E): N 122.989 122.989 119.386 3.603 RESID 10 (E): HA 4.212 4.212 4.974 -0.762 RESID 10 (E): C 176.344 176.344 176.012 0.332 RESID 10 (E): CA 56.967 56.967 56.279 0.688 RESID 10 (E): CB 30.176 30.176 32.410 -2.234 RESID 10 (E): H 8.488 8.488 9.536 -1.048 RESID 29 (A): N 126.204 126.204 125.742 0.462 RESID 29 (A): HA 4.487 4.487 4.636 -0.149 RESID 29 (A): C 176.100 176.100 176.629 -0.529 RESID 29 (A): CA 51.192 51.192 52.137 -0.945 RESID 29 (A): CB 20.176 20.176 21.039 -0.863 RESID 29 (A): H 8.570 8.570 8.387 0.183 RESID 30 (A): N 128.202 128.202 128.207 -0.005 RESID 30 (A): HA 4.303 4.303 4.699 -0.396 RESID 30 (A): C 176.096 176.096 176.207 -0.111 RESID 30 (A): CA 51.956 51.956 52.139 -0.182 RESID 30 (A): CB 18.945 18.945 20.094 -1.149 RESID 30 (A): H 8.665 8.665 8.319 0.346 RESID 31 (L): N 120.119 120.119 123.470 -3.351 RESID 31 (L): HA 4.897 4.897 4.636 0.261 RESID 31 (L): C 178.865 178.865 175.241 3.624 RESID 31 (L): CA 52.051 52.051 55.280 -3.229 RESID 31 (L): CB 44.147 44.147 43.363 0.784 RESID 31 (L): H 8.034 8.034 8.323 -0.289 RESID 32 (H): N 122.302 122.302 120.370 1.932 RESID 32 (H): HA 4.186 4.186 4.814 -0.628 RESID 32 (H): C 177.524 177.524 172.093 5.431 RESID 32 (H): H 8.573 8.573 7.970 0.603 RESID 33 (A): HA 4.411 4.411 4.758 -0.347 RESID 33 (A): CA 53.433 53.433 51.082 2.351 RESID 33 (A): CB 20.342 20.342 18.995 1.347 RESID 34 (E): HA 4.684 4.684 4.779 -0.095 RESID 34 (E): CA 54.841 54.841 56.717 -1.876 RESID 34 (E): CB 33.102 33.102 30.633 2.469 RESID 35 (G): N 108.193 108.193 109.498 -1.305 RESID 35 (G): H 8.661 8.661 8.403 0.258 RESID 36 (P): HA 4.278 4.278 4.641 -0.363 RESID 36 (P): C 177.885 177.885 175.644 2.241 RESID 36 (P): CA 64.598 64.598 62.937 1.661 RESID 36 (P): CB 31.945 31.945 32.304 -0.359 RESID 37 (L): N 117.378 117.378 121.486 -4.108 RESID 37 (L): HA 4.256 4.256 4.740 -0.484 RESID 37 (L): C 174.928 174.928 175.724 -0.796 RESID 37 (L): CA 52.682 52.682 55.435 -2.753 RESID 37 (L): CB 40.999 40.999 44.101 -3.102 RESID 37 (L): H 8.557 8.557 8.183 0.374 RESID 38 (A): N 120.501 120.501 126.030 -5.529 RESID 38 (A): HA 3.476 3.476 4.729 -1.253 RESID 38 (A): C 178.760 178.760 176.730 2.030 RESID 38 (A): CA 53.756 53.756 51.950 1.806 RESID 38 (A): CB 17.949 17.949 19.572 -1.623 RESID 38 (A): H 7.202 7.202 8.317 -1.115 RESID 39 (G): N 108.963 108.963 111.883 -2.920 RESID 39 (G): C 173.272 173.272 173.997 -0.725 RESID 39 (G): CA 45.183 45.183 45.094 0.089 RESID 39 (G): H 8.942 8.942 8.515 0.427 RESID 40 (L): N 120.080 120.080 124.125 -4.045 RESID 40 (L): HA 4.830 4.830 4.494 0.336 RESID 40 (L): C 174.422 174.422 176.000 -1.578 RESID 40 (L): CB 41.282 41.282 42.942 -1.660 RESID 40 (L): H 8.216 8.216 7.871 0.345 RESID 41 (P): HA 4.803 4.803 4.532 0.271 RESID 41 (P): CA 61.528 61.528 63.098 -1.570 RESID 41 (P): CB 31.384 31.384 32.645 -1.261 RESID 42 (V): N 121.846 121.846 119.046 2.800 RESID 42 (V): HA 3.510 3.510 3.879 -0.369 RESID 42 (V): CA 65.888 65.888 63.307 2.581 RESID 42 (V): CB 31.208 31.208 31.209 -0.001 RESID 42 (V): H 7.784 7.784 8.174 -0.390 RESID 43 (T): N 109.158 109.158 113.225 -4.067 RESID 43 (T): HA 4.996 4.996 4.206 0.790 RESID 43 (T): CA 59.964 59.964 63.454 -3.490 RESID 43 (T): CB 12.133 12.133 69.152 -57.019 RESID 43 (T): H 8.911 8.911 8.356 0.555 RESID 44 (R): N 120.175 120.175 118.018 2.157 RESID 44 (R): HA 3.936 3.936 4.436 -0.500 RESID 44 (R): CA 60.596 60.596 56.124 4.471 RESID 44 (R): CB 29.617 29.617 30.492 -0.875 RESID 44 (R): H 9.305 9.305 8.516 0.789 RESID 45 (S): N 114.367 114.367 117.587 -3.220 RESID 45 (S): HA 4.118 4.118 4.540 -0.422 RESID 45 (S): CA 62.355 62.355 58.549 3.806 RESID 45 (S): CB 62.355 62.355 61.069 1.286 RESID 45 (S): H 8.192 8.192 7.803 0.389 RESID 46 (D): N 120.511 120.511 122.981 -2.470 RESID 46 (D): HA 4.396 4.396 4.464 -0.068 RESID 46 (D): C 177.220 177.220 176.126 1.094 RESID 46 (D): CA 58.113 58.113 54.681 3.432 RESID 46 (D): CB 43.287 43.287 42.077 1.210 RESID 46 (D): H 7.354 7.354 7.846 -0.492 RESID 47 (A): N 120.606 120.606 121.379 -0.773 RESID 47 (A): HA 3.736 3.736 4.346 -0.610 RESID 47 (A): C 178.603 178.603 177.086 1.517 RESID 47 (A): CA 54.879 54.879 52.230 2.649 RESID 47 (A): CB 19.739 19.739 19.543 0.196 RESID 47 (A): H 7.838 7.838 7.863 -0.025 RESID 48 (R): N 116.233 116.233 123.364 -7.131 RESID 48 (R): HA 3.796 3.796 4.594 -0.798 RESID 48 (R): C 177.903 177.903 175.116 2.787 RESID 48 (R): CA 61.517 61.517 56.375 5.142 RESID 48 (R): CB 30.351 30.351 31.068 -0.717 RESID 48 (R): H 8.060 8.060 8.399 -0.339 RESID 49 (V): N 119.026 119.026 118.183 0.843 RESID 49 (V): HA 3.636 3.636 4.516 -0.880 RESID 49 (V): C 177.817 177.817 174.175 3.642 RESID 49 (V): CA 67.018 67.018 59.763 7.255 RESID 49 (V): CB 31.821 31.821 31.559 0.262 RESID 49 (V): H 7.413 7.413 7.789 -0.376 RESID 50 (L): HA 4.113 4.113 4.585 -0.472 RESID 50 (L): C 180.992 180.992 174.929 6.063 RESID 50 (L): CA 58.382 58.382 54.132 4.250 RESID 50 (L): CB 41.668 41.668 41.766 -0.098 RESID 51 (I): HA 3.698 3.698 4.425 -0.727 RESID 51 (I): C 178.708 178.708 174.781 3.927 RESID 51 (I): CA 65.868 65.868 61.161 4.707 RESID 51 (I): CB 38.755 38.755 39.318 -0.563 RESID 52 (F): N 123.370 123.370 119.302 4.068 RESID 52 (F): HA 4.174 4.174 4.663 -0.489 RESID 52 (F): C 176.998 176.998 175.429 1.569 RESID 52 (F): CA 62.566 62.566 57.866 4.700 RESID 52 (F): CB 39.295 39.295 39.915 -0.620 RESID 52 (F): H 8.748 8.748 8.712 0.036 RESID 53 (N): N 117.944 117.944 118.068 -0.124 RESID 53 (N): HA 4.478 4.478 5.022 -0.544 RESID 53 (N): C 178.706 178.706 174.385 4.321 RESID 53 (N): CA 56.027 56.027 52.419 3.608 RESID 53 (N): CB 37.883 37.883 41.293 -3.410 RESID 53 (N): H 8.990 8.990 8.202 0.788 RESID 54 (E): N 121.168 121.168 121.933 -0.765 RESID 54 (E): HA 4.123 4.123 4.474 -0.351 RESID 54 (E): C 177.753 177.753 175.653 2.100 RESID 54 (E): CA 59.415 59.415 55.659 3.756 RESID 54 (E): CB 30.146 30.146 29.610 0.536 RESID 54 (E): H 8.177 8.177 8.594 -0.417 RESID 55 (W): N 122.549 122.549 121.166 1.383 RESID 55 (W): HA 4.018 4.018 4.519 -0.501 RESID 55 (W): C 176.647 176.647 175.940 0.707 RESID 55 (W): CA 61.743 61.743 58.379 3.365 RESID 55 (W): CB 27.960 27.960 28.333 -0.373 RESID 55 (W): H 8.160 8.160 8.023 0.137 RESID 56 (E): N 117.397 117.397 116.765 0.632 RESID 56 (E): HA 2.962 2.962 4.526 -1.564 RESID 56 (E): C 178.417 178.417 174.415 4.002 RESID 56 (E): CA 59.739 59.739 54.588 5.151 RESID 56 (E): CB 29.601 29.601 29.357 0.244 RESID 56 (E): H 8.558 8.558 8.512 0.046 RESID 57 (E): HA 4.049 4.049 4.475 -0.426 RESID 57 (E): C 179.462 179.462 177.574 1.888 RESID 57 (E): CA 58.264 58.264 56.347 1.917 RESID 57 (E): CB 29.826 29.826 30.109 -0.283 RESID 58 (R): N 120.321 120.321 120.426 -0.105 RESID 58 (R): HA 3.922 3.922 4.002 -0.080 RESID 58 (R): C 178.832 178.832 175.888 2.944 RESID 58 (R): CA 58.846 58.846 56.173 2.673 RESID 58 (R): H 8.420 8.420 8.637 -0.217 RESID 59 (K): N 118.447 118.447 119.064 -0.617 RESID 59 (K): HA 3.681 3.681 4.226 -0.545 RESID 59 (K): C 176.846 176.846 176.042 0.804 RESID 59 (K): CA 57.540 57.540 57.019 0.521 RESID 59 (K): CB 30.572 30.572 32.746 -2.174 RESID 59 (K): H 8.436 8.436 8.131 0.305 RESID 60 (K): N 117.663 117.663 122.382 -4.719 RESID 60 (K): HA 3.817 3.817 4.699 -0.882 RESID 60 (K): C 177.762 177.762 175.866 1.896 RESID 60 (K): CA 59.207 59.207 55.556 3.651 RESID 60 (K): CB 32.269 32.269 35.158 -2.889 RESID 60 (K): H 6.904 6.904 8.426 -1.522 RESID 61 (S): N 110.383 110.383 115.319 -4.936 RESID 61 (S): HA 4.527 4.527 5.139 -0.612 RESID 61 (S): C 174.006 174.006 172.702 1.304 RESID 61 (S): CA 58.671 58.671 57.438 1.233 RESID 61 (S): CB 64.444 64.444 65.565 -1.121 RESID 61 (S): H 7.381 7.381 8.443 -1.062 RESID 62 (E): N 121.734 121.734 122.233 -0.499 RESID 62 (E): HA 3.681 3.681 4.635 -0.954 RESID 62 (E): C 172.751 172.751 174.636 -1.885 RESID 62 (E): CA 52.861 52.861 55.720 -2.859 RESID 62 (E): CB 30.206 30.206 30.689 -0.483 RESID 62 (E): H 7.625 7.625 9.428 -1.803 RESID 63 (P): HA 4.267 4.267 5.129 -0.862 RESID 63 (P): C 176.541 176.541 176.994 -0.453 RESID 63 (P): CA 64.621 64.621 61.507 3.114 RESID 63 (P): CB 31.452 31.452 35.682 -4.230 RESID 64 (W): N 115.298 115.298 121.021 -5.723 RESID 64 (W): HA 4.645 4.645 4.787 -0.142 RESID 64 (W): C 176.530 176.530 176.441 0.089 RESID 64 (W): CA 56.604 56.604 57.696 -1.091 RESID 64 (W): CB 28.026 28.026 31.418 -3.392 RESID 64 (W): H 6.837 6.837 8.477 -1.640 RESID 65 (L): N 125.040 125.040 126.093 -1.053 RESID 65 (L): HA 4.149 4.149 4.455 -0.306 RESID 65 (L): C 177.528 177.528 175.984 1.544 RESID 65 (L): CA 56.277 56.277 55.512 0.765 RESID 65 (L): CB 43.152 43.152 42.963 0.189 RESID 65 (L): H 7.252 7.252 8.880 -1.628 RESID 66 (R): N 128.225 128.225 117.071 11.154 RESID 66 (R): HA 4.578 4.578 4.514 0.064 RESID 66 (R): C 175.757 175.757 175.717 0.040 RESID 66 (R): CA 55.105 55.105 54.717 0.388 RESID 66 (R): CB 31.397 31.397 33.466 -2.069 RESID 66 (R): H 8.892 8.892 7.942 0.950 RESID 67 (L): N 127.896 127.896 121.633 6.263 RESID 67 (L): HA 3.560 3.560 4.092 -0.532 RESID 67 (L): C 175.383 175.383 175.633 -0.250 RESID 67 (L): CA 54.595 54.595 54.587 0.008 RESID 67 (L): H 8.328 8.328 8.336 -0.008 RESID 68 (D): HA 4.719 4.719 4.566 0.153 RESID 68 (D): C 174.373 174.373 175.718 -1.345 RESID 68 (D): CA 52.936 52.936 55.739 -2.803 RESID 68 (D): CB 41.363 41.363 40.850 0.513 RESID 69 (M): N 122.596 122.596 116.727 5.869 RESID 69 (M): HA 4.539 4.539 4.630 -0.091 RESID 69 (M): C 174.798 174.798 175.338 -0.540 RESID 69 (M): CA 53.657 53.657 53.764 -0.107 RESID 69 (M): CB 33.356 33.356 31.686 1.670 RESID 69 (M): H 8.777 8.777 7.985 0.792 RESID 70 (S): N 116.028 116.028 114.541 1.487 RESID 70 (S): HA 4.183 4.183 4.347 -0.164 RESID 70 (S): C 173.995 173.995 175.790 -1.795 RESID 70 (S): CA 58.683 58.683 59.393 -0.710 RESID 70 (S): CB 64.826 64.826 62.776 2.050 RESID 70 (S): H 8.179 8.179 7.670 0.509 RESID 71 (D): N 121.658 121.658 123.935 -2.277 RESID 71 (D): HA 3.788 3.788 4.242 -0.454 RESID 71 (D): C 176.757 176.757 175.612 1.145 RESID 71 (D): CA 57.426 57.426 54.043 3.383 RESID 71 (D): H 8.789 8.789 9.020 -0.231 RESID 72 (K): N 116.258 116.258 120.210 -3.952 RESID 72 (K): HA 3.751 3.751 4.867 -1.116 RESID 72 (K): C 178.882 178.882 174.593 4.289 RESID 72 (K): CA 59.891 59.891 52.914 6.977 RESID 72 (K): CB 32.195 32.195 32.896 -0.701 RESID 72 (K): H 7.876 7.876 8.050 -0.174 RESID 73 (A): HA 3.939 3.939 4.678 -0.739 RESID 73 (A): C 181.112 181.112 177.353 3.759 RESID 73 (A): CA 55.118 55.118 51.261 3.857 RESID 73 (A): CB 17.847 17.847 19.721 -1.874 RESID 74 (I): N 119.583 119.583 116.421 3.162 RESID 74 (I): HA 3.477 3.477 4.434 -0.957 RESID 74 (I): C 177.697 177.697 176.327 1.370 RESID 74 (I): CA 66.112 66.112 61.283 4.829 RESID 74 (I): CB 37.678 37.678 39.265 -1.587 RESID 74 (I): H 8.119 8.119 8.305 -0.185 RESID 75 (F): N 117.768 117.768 116.143 1.625 RESID 75 (F): HA 4.431 4.431 4.949 -0.518 RESID 75 (F): C 177.987 177.987 175.420 2.567 RESID 75 (F): CA 56.968 56.968 55.481 1.487 RESID 75 (F): CB 37.281 37.281 42.245 -4.964 RESID 75 (F): H 8.553 8.553 7.971 0.582 RESID 76 (R): N 117.370 117.370 120.985 -3.615 RESID 76 (R): HA 4.059 4.059 4.064 -0.005 RESID 76 (R): C 177.520 177.520 178.188 -0.668 RESID 76 (R): CA 58.690 58.690 59.781 -1.091 RESID 76 (R): CB 30.417 30.417 29.755 0.662 RESID 76 (R): H 7.532 7.532 8.861 -1.329 RESID 77 (R): N 117.482 117.482 121.163 -3.681 RESID 77 (R): HA 3.967 3.967 4.002 -0.035 RESID 77 (R): C 176.168 176.168 177.741 -1.573 RESID 77 (R): CA 57.472 57.472 59.749 -2.277 RESID 77 (R): CB 31.746 31.746 29.970 1.776 RESID 77 (R): H 7.222 7.222 8.276 -1.054 RESID 78 (Y): N 116.126 116.126 122.517 -6.391 RESID 78 (Y): HA 5.333 5.333 4.256 1.077 RESID 78 (Y): C 172.361 172.361 178.001 -5.640 RESID 78 (Y): CB 38.546 38.546 37.959 0.587 RESID 78 (Y): H 8.823 8.823 7.871 0.952 RESID 79 (P): HA 4.441 4.441 3.997 0.444 RESID 79 (P): C 178.491 178.491 179.327 -0.836 RESID 79 (P): CA 64.854 64.854 66.232 -1.378 RESID 79 (P): CB 31.694 31.694 31.087 0.607 RESID 80 (H): N 115.604 115.604 117.515 -1.911 RESID 80 (H): HA 4.549 4.549 4.221 0.328 RESID 80 (H): C 176.202 176.202 177.538 -1.336 RESID 80 (H): CA 58.597 58.597 59.538 -0.941 RESID 80 (H): CB 29.685 29.685 29.784 -0.099 RESID 80 (H): H 8.274 8.274 8.104 0.170 RESID 81 (L): N 120.646 120.646 121.611 -0.965 RESID 81 (L): HA 4.228 4.228 4.006 0.222 RESID 81 (L): C 175.906 175.906 178.623 -2.717 RESID 81 (L): CA 54.105 54.105 59.710 -5.605 RESID 81 (L): CB 41.759 41.759 41.853 -0.094 RESID 81 (L): H 7.609 7.609 8.216 -0.607 RESID 82 (R): N 125.478 125.478 119.899 5.579 RESID 82 (R): C 180.927 180.927 178.537 2.390 RESID 82 (R): H 7.079 7.079 8.368 -1.289 N HA C CA CB H RESID 3 (S): 0.999 ----- ----- ----- ----- -0.453 RESID 4 (P): ----- -0.739 0.654 0.849 -1.434 ----- RESID 5 (L): 0.521 -0.600 2.701 1.156 -1.626 -0.277 RESID 6 (S): -1.051 -0.226 1.875 0.671 -1.788 -1.230 RESID 7 (S): -0.580 -0.183 2.521 1.203 -2.619 0.230 RESID 8 (E): 0.959 -0.135 1.748 0.778 -2.834 -0.943 RESID 9 (S): 0.250 -0.338 2.604 1.227 -1.400 0.560 RESID 10 (E): 3.603 -0.762 0.332 0.688 -2.234 -1.048 RESID 29 (A): 0.462 -0.149 -0.529 -0.945 -0.863 0.183 RESID 30 (A): -0.005 -0.396 -0.111 -0.182 -1.149 0.346 RESID 31 (L): -3.351 0.261 3.624 -3.229 0.784 -0.289 RESID 32 (H): 1.932 -0.628 5.431 ----- ----- 0.603 RESID 33 (A): ----- -0.347 ----- 2.351 1.347 ----- RESID 34 (E): ----- -0.095 ----- -1.876 2.469 ----- RESID 35 (G): -1.305 ----- ----- ----- ----- 0.258 RESID 36 (P): ----- -0.363 2.241 1.661 -0.359 ----- RESID 37 (L): -4.108 -0.484 -0.796 -2.753 -3.102 0.374 RESID 38 (A): -5.529 -1.253 2.030 1.806 -1.623 -1.115 RESID 39 (G): -2.920 ----- -0.725 0.089 ----- 0.427 RESID 40 (L): -4.045 0.336 -1.578 ----- -1.660 0.345 RESID 41 (P): ----- 0.271 ----- -1.570 -1.261 ----- RESID 42 (V): 2.800 -0.369 ----- 2.581 -0.001 -0.390 RESID 43 (T): -4.067 0.790 ----- -3.490 -57.019 0.555 RESID 44 (R): 2.157 -0.500 ----- 4.471 -0.875 0.789 RESID 45 (S): -3.220 -0.422 ----- 3.806 1.286 0.389 RESID 46 (D): -2.470 -0.068 1.094 3.432 1.210 -0.492 RESID 47 (A): -0.773 -0.610 1.517 2.649 0.196 -0.025 RESID 48 (R): -7.131 -0.798 2.787 5.142 -0.717 -0.339 RESID 49 (V): 0.843 -0.880 3.642 7.255 0.262 -0.376 RESID 50 (L): ----- -0.472 6.063 4.250 -0.098 ----- RESID 51 (I): ----- -0.727 3.927 4.707 -0.563 ----- RESID 52 (F): 4.068 -0.489 1.569 4.700 -0.620 0.036 RESID 53 (N): -0.124 -0.544 4.321 3.608 -3.410 0.788 RESID 54 (E): -0.765 -0.351 2.100 3.756 0.536 -0.417 RESID 55 (W): 1.383 -0.501 0.707 3.365 -0.373 0.137 RESID 56 (E): 0.632 -1.564 4.002 5.151 0.244 0.046 RESID 57 (E): ----- -0.426 1.888 1.917 -0.283 ----- RESID 58 (R): -0.105 -0.080 2.944 2.673 ----- -0.217 RESID 59 (K): -0.617 -0.545 0.804 0.521 -2.174 0.305 RESID 60 (K): -4.719 -0.882 1.896 3.651 -2.889 -1.522 RESID 61 (S): -4.936 -0.612 1.304 1.233 -1.121 -1.062 RESID 62 (E): -0.499 -0.954 -1.885 -2.859 -0.483 -1.803 RESID 63 (P): ----- -0.862 -0.453 3.114 -4.230 ----- RESID 64 (W): -5.723 -0.142 0.089 -1.091 -3.392 -1.640 RESID 65 (L): -1.053 -0.306 1.544 0.765 0.189 -1.628 RESID 66 (R): 11.154 0.064 0.040 0.388 -2.069 0.950 RESID 67 (L): 6.263 -0.532 -0.250 0.008 ----- -0.008 RESID 68 (D): ----- 0.153 -1.345 -2.803 0.513 ----- RESID 69 (M): 5.869 -0.091 -0.540 -0.107 1.670 0.792 RESID 70 (S): 1.487 -0.164 -1.795 -0.710 2.050 0.509 RESID 71 (D): -2.277 -0.454 1.145 3.383 ----- -0.231 RESID 72 (K): -3.952 -1.116 4.289 6.977 -0.701 -0.174 RESID 73 (A): ----- -0.739 3.759 3.857 -1.874 ----- RESID 74 (I): 3.162 -0.957 1.370 4.829 -1.587 -0.185 RESID 75 (F): 1.625 -0.518 2.567 1.487 -4.964 0.582 RESID 76 (R): -3.615 -0.005 -0.668 -1.091 0.662 -1.329 RESID 77 (R): -3.681 -0.035 -1.573 -2.277 1.776 -1.054 RESID 78 (Y): -6.391 1.077 -5.640 ----- 0.587 0.952 RESID 79 (P): ----- 0.444 -0.836 -1.378 0.607 ----- RESID 80 (H): -1.911 0.328 -1.336 -0.941 -0.099 0.170 RESID 81 (L): -0.965 0.222 -2.717 -5.605 -0.094 -0.607 RESID 82 (R): 5.579 ----- 2.390 ----- ----- -1.289 DATA CS_STAT_INFO N RMS: 3.581 ppm Count: 50 Average Difference: 0.523 +/- 3.578 ppm DATA CS_STAT_INFO HA RMS: 0.576 ppm Count: 62 Average Difference: 0.337 +/- 0.471 ppm DATA CS_STAT_INFO C RMS: 2.474 ppm Count: 53 Average Difference: -1.146 +/- 2.213 ppm DATA CS_STAT_INFO CA RMS: 3.011 ppm Count: 57 Average Difference: -1.293 +/- 2.744 ppm DATA CS_STAT_INFO CB RMS: 7.883 ppm Count: 55 Average Difference: 1.790 +/- 7.748 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 50 Average Difference: 0.196 +/- 0.748 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.752 -0.310 RESID 2 (P): CA 62.895 62.895 63.124 -0.229 RESID 2 (P): CB 31.958 31.958 32.241 -0.283 RESID 3 (S): N 117.584 117.584 115.736 1.848 RESID 3 (S): H 8.434 8.434 8.310 0.124 RESID 4 (P): HA 4.442 4.442 4.508 -0.066 RESID 4 (P): C 176.912 176.912 175.404 1.508 RESID 4 (P): CA 63.325 63.325 62.558 0.767 RESID 4 (P): CB 32.011 32.011 32.196 -0.185 RESID 5 (L): N 121.539 121.539 121.091 0.448 RESID 5 (L): HA 4.344 4.344 4.799 -0.455 RESID 5 (L): C 177.549 177.549 174.445 3.104 RESID 5 (L): CA 55.395 55.395 54.094 1.301 RESID 5 (L): CB 42.317 42.317 43.775 -1.458 RESID 5 (L): H 8.281 8.281 8.378 -0.097 RESID 6 (S): N 116.435 116.435 115.518 0.917 RESID 6 (S): HA 4.464 4.464 4.654 -0.190 RESID 6 (S): C 174.630 174.630 173.623 1.007 RESID 6 (S): CA 58.262 58.262 57.773 0.490 RESID 6 (S): CB 63.883 63.883 65.585 -1.702 RESID 6 (S): H 8.250 8.250 8.614 -0.364 RESID 7 (S): N 117.774 117.774 113.859 3.915 RESID 7 (S): HA 4.481 4.481 5.072 -0.591 RESID 7 (S): C 174.630 174.630 172.669 1.961 RESID 7 (S): CA 58.511 58.511 57.256 1.255 RESID 7 (S): CB 63.827 63.827 65.220 -1.393 RESID 7 (S): H 8.392 8.392 8.623 -0.231 RESID 8 (E): N 122.440 122.440 120.161 2.279 RESID 8 (E): HA 4.332 4.332 4.799 -0.467 RESID 8 (E): C 176.591 176.591 175.777 0.814 RESID 8 (E): CA 56.846 56.846 55.811 1.035 RESID 8 (E): CB 30.125 30.125 31.976 -1.851 RESID 8 (E): H 8.458 8.458 9.328 -0.870 RESID 9 (S): N 116.179 116.179 115.552 0.627 RESID 9 (S): HA 4.449 4.449 4.951 -0.502 RESID 9 (S): C 174.763 174.763 173.158 1.605 RESID 9 (S): CA 58.455 58.455 57.445 1.010 RESID 9 (S): CB 64.002 64.002 65.988 -1.986 RESID 9 (S): H 8.280 8.280 9.105 -0.825 RESID 10 (E): N 122.989 122.989 119.108 3.881 RESID 10 (E): HA 4.212 4.212 4.829 -0.617 RESID 10 (E): C 176.344 176.344 175.054 1.290 RESID 10 (E): CA 56.967 56.967 56.249 0.718 RESID 10 (E): CB 30.176 30.176 31.311 -1.135 RESID 10 (E): H 8.488 8.488 8.697 -0.209 RESID 29 (A): N 126.204 126.204 122.294 3.910 RESID 29 (A): HA 4.487 4.487 4.865 -0.378 RESID 29 (A): C 176.100 176.100 176.365 -0.265 RESID 29 (A): CA 51.192 51.192 51.554 -0.362 RESID 29 (A): CB 20.176 20.176 20.459 -0.283 RESID 29 (A): H 8.570 8.570 8.288 0.282 RESID 30 (A): N 128.202 128.202 125.066 3.136 RESID 30 (A): HA 4.303 4.303 4.716 -0.413 RESID 30 (A): C 176.096 176.096 176.515 -0.419 RESID 30 (A): CA 51.956 51.956 51.706 0.251 RESID 30 (A): CB 18.945 18.945 20.184 -1.240 RESID 30 (A): H 8.665 8.665 8.293 0.372 RESID 31 (L): N 120.119 120.119 120.467 -0.348 RESID 31 (L): HA 4.897 4.897 4.558 0.339 RESID 31 (L): C 178.865 178.865 176.054 2.811 RESID 31 (L): CA 52.051 52.051 54.453 -2.402 RESID 31 (L): CB 44.147 44.147 42.340 1.807 RESID 31 (L): H 8.034 8.034 8.006 0.028 RESID 32 (H): N 122.302 122.302 119.627 2.675 RESID 32 (H): HA 4.186 4.186 4.505 -0.319 RESID 32 (H): C 177.524 177.524 173.315 4.209 RESID 32 (H): H 8.573 8.573 8.373 0.200 RESID 33 (A): HA 4.411 4.411 4.639 -0.228 RESID 33 (A): CA 53.433 53.433 51.107 2.326 RESID 33 (A): CB 20.342 20.342 19.632 0.710 RESID 34 (E): HA 4.684 4.684 4.690 -0.006 RESID 34 (E): CA 54.841 54.841 56.128 -1.287 RESID 34 (E): CB 33.102 33.102 30.693 2.409 RESID 35 (G): N 108.193 108.193 107.727 0.466 RESID 35 (G): H 8.661 8.661 8.454 0.207 RESID 36 (P): HA 4.278 4.278 4.726 -0.448 RESID 36 (P): C 177.885 177.885 175.881 2.004 RESID 36 (P): CA 64.598 64.598 62.861 1.737 RESID 36 (P): CB 31.945 31.945 32.684 -0.739 RESID 37 (L): N 117.378 117.378 118.922 -1.544 RESID 37 (L): HA 4.256 4.256 4.898 -0.642 RESID 37 (L): C 174.928 174.928 176.536 -1.608 RESID 37 (L): CA 52.682 52.682 54.613 -1.931 RESID 37 (L): CB 40.999 40.999 44.508 -3.509 RESID 37 (L): H 8.557 8.557 8.723 -0.166 RESID 38 (A): N 120.501 120.501 121.877 -1.376 RESID 38 (A): HA 3.476 3.476 4.636 -1.160 RESID 38 (A): C 178.760 178.760 177.336 1.424 RESID 38 (A): CA 53.756 53.756 51.866 1.890 RESID 38 (A): CB 17.949 17.949 19.833 -1.884 RESID 38 (A): H 7.202 7.202 8.707 -1.505 RESID 39 (G): N 108.963 108.963 109.453 -0.490 RESID 39 (G): C 173.272 173.272 173.412 -0.140 RESID 39 (G): CA 45.183 45.183 44.553 0.630 RESID 39 (G): H 8.942 8.942 8.037 0.905 RESID 40 (L): N 120.080 120.080 124.343 -4.263 RESID 40 (L): HA 4.830 4.830 4.664 0.166 RESID 40 (L): C 174.422 174.422 175.586 -1.164 RESID 40 (L): CB 41.282 41.282 42.542 -1.260 RESID 40 (L): H 8.216 8.216 8.476 -0.260 RESID 41 (P): HA 4.803 4.803 4.578 0.225 RESID 41 (P): CA 61.528 61.528 62.832 -1.304 RESID 41 (P): CB 31.384 31.384 33.513 -2.129 RESID 42 (V): N 121.846 121.846 120.564 1.282 RESID 42 (V): HA 3.510 3.510 3.904 -0.394 RESID 42 (V): CA 65.888 65.888 62.758 3.130 RESID 42 (V): CB 31.208 31.208 31.332 -0.124 RESID 42 (V): H 7.784 7.784 8.379 -0.595 RESID 43 (T): N 109.158 109.158 114.733 -5.575 RESID 43 (T): HA 4.996 4.996 4.290 0.706 RESID 43 (T): CA 59.964 59.964 62.461 -2.497 RESID 43 (T): CB 12.133 12.133 67.291 -55.158 RESID 43 (T): H 8.911 8.911 8.483 0.428 RESID 44 (R): N 120.175 120.175 115.678 4.497 RESID 44 (R): HA 3.936 3.936 3.926 0.010 RESID 44 (R): CA 60.596 60.596 56.888 3.708 RESID 44 (R): CB 29.617 29.617 29.063 0.554 RESID 44 (R): H 9.305 9.305 8.163 1.142 RESID 45 (S): N 114.367 114.367 108.283 6.084 RESID 45 (S): HA 4.118 4.118 4.532 -0.414 RESID 45 (S): CA 62.355 62.355 59.073 3.282 RESID 45 (S): CB 62.355 62.355 62.572 -0.216 RESID 45 (S): H 8.192 8.192 8.179 0.013 RESID 46 (D): N 120.511 120.511 120.266 0.245 RESID 46 (D): HA 4.396 4.396 4.533 -0.137 RESID 46 (D): C 177.220 177.220 177.615 -0.395 RESID 46 (D): CA 58.113 58.113 54.591 3.522 RESID 46 (D): CB 43.287 43.287 39.454 3.833 RESID 46 (D): H 7.354 7.354 8.398 -1.044 RESID 47 (A): N 120.606 120.606 120.743 -0.137 RESID 47 (A): HA 3.736 3.736 3.940 -0.204 RESID 47 (A): C 178.603 178.603 177.582 1.021 RESID 47 (A): CA 54.879 54.879 53.980 0.900 RESID 47 (A): CB 19.739 19.739 17.990 1.749 RESID 47 (A): H 7.838 7.838 7.527 0.311 RESID 48 (R): N 116.233 116.233 116.815 -0.582 RESID 48 (R): HA 3.796 3.796 4.252 -0.456 RESID 48 (R): C 177.903 177.903 176.660 1.243 RESID 48 (R): CA 61.517 61.517 56.943 4.574 RESID 48 (R): CB 30.351 30.351 30.208 0.143 RESID 48 (R): H 8.060 8.060 7.188 0.872 RESID 49 (V): N 119.026 119.026 122.041 -3.015 RESID 49 (V): HA 3.636 3.636 4.525 -0.889 RESID 49 (V): C 177.817 177.817 174.095 3.722 RESID 49 (V): CA 67.018 67.018 59.713 7.305 RESID 49 (V): CB 31.821 31.821 32.518 -0.697 RESID 49 (V): H 7.413 7.413 7.400 0.013 RESID 50 (L): HA 4.113 4.113 4.700 -0.587 RESID 50 (L): C 180.992 180.992 174.393 6.599 RESID 50 (L): CA 58.382 58.382 53.263 5.119 RESID 50 (L): CB 41.668 41.668 41.740 -0.072 RESID 51 (I): HA 3.698 3.698 4.348 -0.650 RESID 51 (I): C 178.708 178.708 175.790 2.918 RESID 51 (I): CA 65.868 65.868 60.922 4.946 RESID 51 (I): CB 38.755 38.755 39.352 -0.597 RESID 52 (F): N 123.370 123.370 120.787 2.583 RESID 52 (F): HA 4.174 4.174 4.504 -0.330 RESID 52 (F): C 176.998 176.998 175.572 1.426 RESID 52 (F): CA 62.566 62.566 58.377 4.189 RESID 52 (F): CB 39.295 39.295 39.170 0.125 RESID 52 (F): H 8.748 8.748 8.536 0.212 RESID 53 (N): N 117.944 117.944 118.777 -0.833 RESID 53 (N): HA 4.478 4.478 4.781 -0.303 RESID 53 (N): C 178.706 178.706 174.341 4.365 RESID 53 (N): CA 56.027 56.027 52.957 3.070 RESID 53 (N): CB 37.883 37.883 38.865 -0.982 RESID 53 (N): H 8.990 8.990 8.297 0.693 RESID 54 (E): N 121.168 121.168 120.249 0.919 RESID 54 (E): HA 4.123 4.123 4.511 -0.388 RESID 54 (E): C 177.753 177.753 175.277 2.476 RESID 54 (E): CA 59.415 59.415 55.948 3.467 RESID 54 (E): CB 30.146 30.146 30.684 -0.538 RESID 54 (E): H 8.177 8.177 7.740 0.437 RESID 55 (W): N 122.549 122.549 124.586 -2.037 RESID 55 (W): HA 4.018 4.018 4.476 -0.458 RESID 55 (W): C 176.647 176.647 176.408 0.239 RESID 55 (W): CA 61.743 61.743 58.255 3.488 RESID 55 (W): CB 27.960 27.960 28.852 -0.892 RESID 55 (W): H 8.160 8.160 8.512 -0.352 RESID 56 (E): N 117.397 117.397 118.810 -1.413 RESID 56 (E): HA 2.962 2.962 4.521 -1.559 RESID 56 (E): C 178.417 178.417 174.113 4.304 RESID 56 (E): CA 59.739 59.739 54.560 5.179 RESID 56 (E): CB 29.601 29.601 30.189 -0.588 RESID 56 (E): H 8.558 8.558 8.400 0.158 RESID 57 (E): HA 4.049 4.049 4.454 -0.405 RESID 57 (E): C 179.462 179.462 176.840 2.622 RESID 57 (E): CA 58.264 58.264 56.386 1.877 RESID 57 (E): CB 29.826 29.826 30.115 -0.289 RESID 58 (R): N 120.321 120.321 123.499 -3.178 RESID 58 (R): HA 3.922 3.922 4.054 -0.132 RESID 58 (R): C 178.832 178.832 174.705 4.127 RESID 58 (R): CA 58.846 58.846 55.508 3.338 RESID 58 (R): H 8.420 8.420 8.377 0.043 RESID 59 (K): N 118.447 118.447 119.451 -1.004 RESID 59 (K): HA 3.681 3.681 4.671 -0.990 RESID 59 (K): C 176.846 176.846 175.195 1.651 RESID 59 (K): CA 57.540 57.540 56.399 1.141 RESID 59 (K): CB 30.572 30.572 32.708 -2.136 RESID 59 (K): H 8.436 8.436 8.280 0.156 RESID 60 (K): N 117.663 117.663 122.269 -4.606 RESID 60 (K): HA 3.817 3.817 4.653 -0.836 RESID 60 (K): C 177.762 177.762 175.553 2.209 RESID 60 (K): CA 59.207 59.207 55.878 3.329 RESID 60 (K): CB 32.269 32.269 35.510 -3.240 RESID 60 (K): H 6.904 6.904 8.070 -1.166 RESID 61 (S): N 110.383 110.383 116.361 -5.978 RESID 61 (S): HA 4.527 4.527 5.174 -0.647 RESID 61 (S): C 174.006 174.006 172.787 1.219 RESID 61 (S): CA 58.671 58.671 57.636 1.035 RESID 61 (S): CB 64.444 64.444 65.434 -0.990 RESID 61 (S): H 7.381 7.381 8.526 -1.145 RESID 62 (E): N 121.734 121.734 123.317 -1.583 RESID 62 (E): HA 3.681 3.681 4.628 -0.947 RESID 62 (E): C 172.751 172.751 174.646 -1.895 RESID 62 (E): CA 52.861 52.861 55.725 -2.864 RESID 62 (E): CB 30.206 30.206 30.728 -0.522 RESID 62 (E): H 7.625 7.625 9.499 -1.874 RESID 63 (P): HA 4.267 4.267 5.141 -0.874 RESID 63 (P): C 176.541 176.541 176.993 -0.452 RESID 63 (P): CA 64.621 64.621 61.579 3.042 RESID 63 (P): CB 31.452 31.452 35.737 -4.285 RESID 64 (W): N 115.298 115.298 120.996 -5.698 RESID 64 (W): HA 4.645 4.645 4.806 -0.161 RESID 64 (W): C 176.530 176.530 176.449 0.081 RESID 64 (W): CA 56.604 56.604 57.652 -1.048 RESID 64 (W): CB 28.026 28.026 31.533 -3.507 RESID 64 (W): H 6.837 6.837 8.560 -1.723 RESID 65 (L): N 125.040 125.040 125.899 -0.859 RESID 65 (L): HA 4.149 4.149 4.461 -0.312 RESID 65 (L): C 177.528 177.528 175.972 1.556 RESID 65 (L): CA 56.277 56.277 55.485 0.792 RESID 65 (L): CB 43.152 43.152 42.980 0.172 RESID 65 (L): H 7.252 7.252 8.874 -1.622 RESID 66 (R): N 128.225 128.225 117.121 11.104 RESID 66 (R): HA 4.578 4.578 4.516 0.062 RESID 66 (R): C 175.757 175.757 175.723 0.034 RESID 66 (R): CA 55.105 55.105 54.713 0.392 RESID 66 (R): CB 31.397 31.397 33.476 -2.079 RESID 66 (R): H 8.892 8.892 7.940 0.952 RESID 67 (L): N 127.896 127.896 121.665 6.231 RESID 67 (L): HA 3.560 3.560 4.091 -0.531 RESID 67 (L): C 175.383 175.383 175.634 -0.251 RESID 67 (L): CA 54.595 54.595 54.605 -0.010 RESID 67 (L): H 8.328 8.328 8.339 -0.011 RESID 68 (D): HA 4.719 4.719 4.592 0.127 RESID 68 (D): C 174.373 174.373 175.892 -1.519 RESID 68 (D): CA 52.936 52.936 55.675 -2.739 RESID 68 (D): CB 41.363 41.363 40.807 0.556 RESID 69 (M): N 122.596 122.596 116.884 5.712 RESID 69 (M): HA 4.539 4.539 4.643 -0.104 RESID 69 (M): C 174.798 174.798 175.478 -0.680 RESID 69 (M): CA 53.657 53.657 53.997 -0.340 RESID 69 (M): CB 33.356 33.356 31.892 1.464 RESID 69 (M): H 8.777 8.777 7.990 0.787 RESID 70 (S): N 116.028 116.028 114.937 1.091 RESID 70 (S): HA 4.183 4.183 4.417 -0.234 RESID 70 (S): C 173.995 173.995 175.615 -1.620 RESID 70 (S): CA 58.683 58.683 59.416 -0.733 RESID 70 (S): CB 64.826 64.826 62.893 1.933 RESID 70 (S): H 8.179 8.179 7.571 0.608 RESID 71 (D): N 121.658 121.658 124.822 -3.164 RESID 71 (D): HA 3.788 3.788 4.347 -0.559 RESID 71 (D): C 176.757 176.757 175.934 0.823 RESID 71 (D): CA 57.426 57.426 54.087 3.339 RESID 71 (D): H 8.789 8.789 8.959 -0.170 RESID 72 (K): N 116.258 116.258 120.022 -3.764 RESID 72 (K): HA 3.751 3.751 4.887 -1.136 RESID 72 (K): C 178.882 178.882 174.544 4.338 RESID 72 (K): CA 59.891 59.891 52.850 7.040 RESID 72 (K): CB 32.195 32.195 33.110 -0.915 RESID 72 (K): H 7.876 7.876 8.052 -0.176 RESID 73 (A): HA 3.939 3.939 4.772 -0.833 RESID 73 (A): C 181.112 181.112 177.378 3.734 RESID 73 (A): CA 55.118 55.118 51.264 3.854 RESID 73 (A): CB 17.847 17.847 19.757 -1.910 RESID 74 (I): N 119.583 119.583 115.773 3.810 RESID 74 (I): HA 3.477 3.477 4.490 -1.013 RESID 74 (I): C 177.697 177.697 176.242 1.455 RESID 74 (I): CA 66.112 66.112 61.098 5.014 RESID 74 (I): CB 37.678 37.678 39.356 -1.678 RESID 74 (I): H 8.119 8.119 8.424 -0.305 RESID 75 (F): N 117.768 117.768 116.510 1.258 RESID 75 (F): HA 4.431 4.431 4.897 -0.466 RESID 75 (F): C 177.987 177.987 175.599 2.388 RESID 75 (F): CA 56.968 56.968 55.463 1.505 RESID 75 (F): CB 37.281 37.281 42.149 -4.868 RESID 75 (F): H 8.553 8.553 7.945 0.608 RESID 76 (R): N 117.370 117.370 121.053 -3.683 RESID 76 (R): HA 4.059 4.059 4.108 -0.049 RESID 76 (R): C 177.520 177.520 178.598 -1.078 RESID 76 (R): CA 58.690 58.690 60.135 -1.445 RESID 76 (R): CB 30.417 30.417 29.844 0.573 RESID 76 (R): H 7.532 7.532 8.856 -1.324 RESID 77 (R): N 117.482 117.482 119.741 -2.259 RESID 77 (R): HA 3.967 3.967 4.116 -0.149 RESID 77 (R): C 176.168 176.168 178.157 -1.989 RESID 77 (R): CA 57.472 57.472 58.869 -1.397 RESID 77 (R): CB 31.746 31.746 29.698 2.048 RESID 77 (R): H 7.222 7.222 8.243 -1.021 RESID 78 (Y): N 116.126 116.126 124.288 -8.162 RESID 78 (Y): HA 5.333 5.333 4.242 1.091 RESID 78 (Y): C 172.361 172.361 178.082 -5.721 RESID 78 (Y): CB 38.546 38.546 37.949 0.597 RESID 78 (Y): H 8.823 8.823 8.050 0.773 RESID 79 (P): HA 4.441 4.441 4.005 0.436 RESID 79 (P): C 178.491 178.491 179.436 -0.945 RESID 79 (P): CA 64.854 64.854 66.171 -1.317 RESID 79 (P): CB 31.694 31.694 31.091 0.603 RESID 80 (H): N 115.604 115.604 117.482 -1.878 RESID 80 (H): HA 4.549 4.549 4.234 0.315 RESID 80 (H): C 176.202 176.202 177.617 -1.415 RESID 80 (H): CA 58.597 58.597 59.596 -0.999 RESID 80 (H): CB 29.685 29.685 29.849 -0.164 RESID 80 (H): H 8.274 8.274 8.187 0.087 RESID 81 (L): N 120.646 120.646 121.599 -0.953 RESID 81 (L): HA 4.228 4.228 4.042 0.186 RESID 81 (L): C 175.906 175.906 178.781 -2.875 RESID 81 (L): CA 54.105 54.105 59.693 -5.588 RESID 81 (L): CB 41.759 41.759 41.931 -0.172 RESID 81 (L): H 7.609 7.609 8.199 -0.590 RESID 82 (R): N 125.478 125.478 119.679 5.799 RESID 82 (R): C 180.927 180.927 178.690 2.237 RESID 82 (R): H 7.079 7.079 8.356 -1.277 N HA C CA CB H RESID 3 (S): 1.848 ----- ----- ----- ----- 0.124 RESID 4 (P): ----- -0.066 1.508 0.767 -0.185 ----- RESID 5 (L): 0.448 -0.455 3.104 1.301 -1.458 -0.097 RESID 6 (S): 0.917 -0.190 1.007 0.490 -1.702 -0.364 RESID 7 (S): 3.915 -0.591 1.961 1.255 -1.393 -0.231 RESID 8 (E): 2.279 -0.467 0.814 1.035 -1.851 -0.870 RESID 9 (S): 0.627 -0.502 1.605 1.010 -1.986 -0.825 RESID 10 (E): 3.881 -0.617 1.290 0.718 -1.135 -0.209 RESID 29 (A): 3.910 -0.378 -0.265 -0.362 -0.283 0.282 RESID 30 (A): 3.136 -0.413 -0.419 0.251 -1.240 0.372 RESID 31 (L): -0.348 0.339 2.811 -2.402 1.807 0.028 RESID 32 (H): 2.675 -0.319 4.209 ----- ----- 0.200 RESID 33 (A): ----- -0.228 ----- 2.326 0.710 ----- RESID 34 (E): ----- -0.006 ----- -1.287 2.409 ----- RESID 35 (G): 0.466 ----- ----- ----- ----- 0.207 RESID 36 (P): ----- -0.448 2.004 1.737 -0.739 ----- RESID 37 (L): -1.544 -0.642 -1.608 -1.931 -3.509 -0.166 RESID 38 (A): -1.376 -1.160 1.424 1.890 -1.884 -1.505 RESID 39 (G): -0.490 ----- -0.140 0.630 ----- 0.905 RESID 40 (L): -4.263 0.166 -1.164 ----- -1.260 -0.260 RESID 41 (P): ----- 0.225 ----- -1.304 -2.129 ----- RESID 42 (V): 1.282 -0.394 ----- 3.130 -0.124 -0.595 RESID 43 (T): -5.575 0.706 ----- -2.497 -55.158 0.428 RESID 44 (R): 4.497 0.010 ----- 3.708 0.554 1.142 RESID 45 (S): 6.084 -0.414 ----- 3.282 -0.216 0.013 RESID 46 (D): 0.245 -0.137 -0.395 3.522 3.833 -1.044 RESID 47 (A): -0.137 -0.204 1.021 0.900 1.749 0.311 RESID 48 (R): -0.582 -0.456 1.243 4.574 0.143 0.872 RESID 49 (V): -3.015 -0.889 3.722 7.305 -0.697 0.013 RESID 50 (L): ----- -0.587 6.599 5.119 -0.072 ----- RESID 51 (I): ----- -0.650 2.918 4.946 -0.597 ----- RESID 52 (F): 2.583 -0.330 1.426 4.189 0.125 0.212 RESID 53 (N): -0.833 -0.303 4.365 3.070 -0.982 0.693 RESID 54 (E): 0.919 -0.388 2.476 3.467 -0.538 0.437 RESID 55 (W): -2.037 -0.458 0.239 3.488 -0.892 -0.352 RESID 56 (E): -1.413 -1.559 4.304 5.179 -0.588 0.158 RESID 57 (E): ----- -0.405 2.622 1.877 -0.289 ----- RESID 58 (R): -3.178 -0.132 4.127 3.338 ----- 0.043 RESID 59 (K): -1.004 -0.990 1.651 1.141 -2.136 0.156 RESID 60 (K): -4.606 -0.836 2.209 3.329 -3.240 -1.166 RESID 61 (S): -5.978 -0.647 1.219 1.035 -0.990 -1.145 RESID 62 (E): -1.583 -0.947 -1.895 -2.864 -0.522 -1.874 RESID 63 (P): ----- -0.874 -0.452 3.042 -4.285 ----- RESID 64 (W): -5.698 -0.161 0.081 -1.048 -3.507 -1.723 RESID 65 (L): -0.859 -0.312 1.556 0.792 0.172 -1.622 RESID 66 (R): 11.104 0.062 0.034 0.392 -2.079 0.952 RESID 67 (L): 6.231 -0.531 -0.251 -0.010 ----- -0.011 RESID 68 (D): ----- 0.127 -1.519 -2.739 0.556 ----- RESID 69 (M): 5.712 -0.104 -0.680 -0.340 1.464 0.787 RESID 70 (S): 1.091 -0.234 -1.620 -0.733 1.933 0.608 RESID 71 (D): -3.164 -0.559 0.823 3.339 ----- -0.170 RESID 72 (K): -3.764 -1.136 4.338 7.040 -0.915 -0.176 RESID 73 (A): ----- -0.833 3.734 3.854 -1.910 ----- RESID 74 (I): 3.810 -1.013 1.455 5.014 -1.678 -0.305 RESID 75 (F): 1.258 -0.466 2.388 1.505 -4.868 0.608 RESID 76 (R): -3.683 -0.049 -1.078 -1.445 0.573 -1.324 RESID 77 (R): -2.259 -0.149 -1.989 -1.397 2.048 -1.021 RESID 78 (Y): -8.162 1.091 -5.721 ----- 0.597 0.773 RESID 79 (P): ----- 0.436 -0.945 -1.317 0.603 ----- RESID 80 (H): -1.878 0.315 -1.415 -0.999 -0.164 0.087 RESID 81 (L): -0.953 0.186 -2.875 -5.588 -0.172 -0.590 RESID 82 (R): 5.799 ----- 2.237 ----- ----- -1.277 DATA CS_STAT_INFO N RMS: 3.669 ppm Count: 50 Average Difference: -0.127 +/- 3.704 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 62 Average Difference: 0.321 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 2.426 ppm Count: 53 Average Difference: -1.021 +/- 2.222 ppm DATA CS_STAT_INFO CA RMS: 2.919 ppm Count: 57 Average Difference: -1.342 +/- 2.615 ppm DATA CS_STAT_INFO CB RMS: 7.636 ppm Count: 55 Average Difference: 1.607 +/- 7.534 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 50 Average Difference: 0.170 +/- 0.756 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.766 -0.324 RESID 2 (P): CA 62.895 62.895 62.875 0.020 RESID 2 (P): CB 31.958 31.958 33.728 -1.770 RESID 3 (S): N 117.584 117.584 117.459 0.125 RESID 3 (S): H 8.434 8.434 8.329 0.105 RESID 4 (P): HA 4.442 4.442 4.424 0.018 RESID 4 (P): C 176.912 176.912 174.956 1.956 RESID 4 (P): CA 63.325 63.325 62.248 1.077 RESID 4 (P): CB 32.011 32.011 33.643 -1.632 RESID 5 (L): N 121.539 121.539 122.088 -0.549 RESID 5 (L): HA 4.344 4.344 4.770 -0.426 RESID 5 (L): C 177.549 177.549 174.976 2.573 RESID 5 (L): CA 55.395 55.395 55.689 -0.294 RESID 5 (L): CB 42.317 42.317 43.728 -1.411 RESID 5 (L): H 8.281 8.281 8.353 -0.072 RESID 6 (S): N 116.435 116.435 118.690 -2.255 RESID 6 (S): HA 4.464 4.464 4.560 -0.096 RESID 6 (S): C 174.630 174.630 173.326 1.304 RESID 6 (S): CA 58.262 58.262 57.965 0.297 RESID 6 (S): CB 63.883 63.883 63.872 0.011 RESID 6 (S): H 8.250 8.250 8.346 -0.096 RESID 7 (S): N 117.774 117.774 115.592 2.182 RESID 7 (S): HA 4.481 4.481 4.474 0.007 RESID 7 (S): C 174.630 174.630 174.226 0.404 RESID 7 (S): CA 58.511 58.511 59.097 -0.586 RESID 7 (S): CB 63.827 63.827 63.632 0.195 RESID 7 (S): H 8.392 8.392 7.532 0.860 RESID 8 (E): N 122.440 122.440 122.822 -0.382 RESID 8 (E): HA 4.332 4.332 4.640 -0.308 RESID 8 (E): C 176.591 176.591 175.226 1.365 RESID 8 (E): CA 56.846 56.846 55.546 1.300 RESID 8 (E): CB 30.125 30.125 31.335 -1.210 RESID 8 (E): H 8.458 8.458 8.754 -0.296 RESID 9 (S): N 116.179 116.179 114.762 1.417 RESID 9 (S): HA 4.449 4.449 4.761 -0.312 RESID 9 (S): C 174.763 174.763 172.498 2.265 RESID 9 (S): CA 58.455 58.455 57.048 1.407 RESID 9 (S): CB 64.002 64.002 64.747 -0.745 RESID 9 (S): H 8.280 8.280 7.654 0.626 RESID 10 (E): N 122.989 122.989 121.010 1.979 RESID 10 (E): HA 4.212 4.212 4.306 -0.094 RESID 10 (E): C 176.344 176.344 176.399 -0.055 RESID 10 (E): CA 56.967 56.967 55.454 1.513 RESID 10 (E): CB 30.176 30.176 30.948 -0.772 RESID 10 (E): H 8.488 8.488 8.335 0.153 RESID 29 (A): N 126.204 126.204 124.112 2.092 RESID 29 (A): HA 4.487 4.487 4.615 -0.128 RESID 29 (A): C 176.100 176.100 175.872 0.228 RESID 29 (A): CA 51.192 51.192 51.630 -0.438 RESID 29 (A): CB 20.176 20.176 21.203 -1.027 RESID 29 (A): H 8.570 8.570 8.261 0.309 RESID 30 (A): N 128.202 128.202 129.751 -1.549 RESID 30 (A): HA 4.303 4.303 4.810 -0.507 RESID 30 (A): C 176.096 176.096 176.048 0.048 RESID 30 (A): CA 51.956 51.956 51.616 0.340 RESID 30 (A): CB 18.945 18.945 19.539 -0.594 RESID 30 (A): H 8.665 8.665 8.223 0.442 RESID 31 (L): N 120.119 120.119 122.036 -1.917 RESID 31 (L): HA 4.897 4.897 4.807 0.090 RESID 31 (L): C 178.865 178.865 175.425 3.440 RESID 31 (L): CA 52.051 52.051 54.048 -1.997 RESID 31 (L): CB 44.147 44.147 43.132 1.015 RESID 31 (L): H 8.034 8.034 7.926 0.108 RESID 32 (H): N 122.302 122.302 118.595 3.707 RESID 32 (H): HA 4.186 4.186 5.222 -1.036 RESID 32 (H): C 177.524 177.524 172.769 4.755 RESID 32 (H): H 8.573 8.573 9.501 -0.928 RESID 33 (A): HA 4.411 4.411 4.977 -0.566 RESID 33 (A): CA 53.433 53.433 51.353 2.080 RESID 33 (A): CB 20.342 20.342 19.027 1.315 RESID 34 (E): HA 4.684 4.684 4.657 0.027 RESID 34 (E): CA 54.841 54.841 56.392 -1.552 RESID 34 (E): CB 33.102 33.102 31.091 2.011 RESID 35 (G): N 108.193 108.193 109.328 -1.135 RESID 35 (G): H 8.661 8.661 8.528 0.133 RESID 36 (P): HA 4.278 4.278 4.737 -0.459 RESID 36 (P): C 177.885 177.885 175.564 2.321 RESID 36 (P): CA 64.598 64.598 62.677 1.921 RESID 36 (P): CB 31.945 31.945 32.742 -0.797 RESID 37 (L): N 117.378 117.378 118.423 -1.045 RESID 37 (L): HA 4.256 4.256 4.804 -0.548 RESID 37 (L): C 174.928 174.928 175.841 -0.913 RESID 37 (L): CA 52.682 52.682 54.200 -1.518 RESID 37 (L): CB 40.999 40.999 44.830 -3.831 RESID 37 (L): H 8.557 8.557 8.458 0.099 RESID 38 (A): N 120.501 120.501 121.651 -1.150 RESID 38 (A): HA 3.476 3.476 4.507 -1.031 RESID 38 (A): C 178.760 178.760 177.089 1.671 RESID 38 (A): CA 53.756 53.756 52.009 1.747 RESID 38 (A): CB 17.949 17.949 19.741 -1.792 RESID 38 (A): H 7.202 7.202 8.549 -1.347 RESID 39 (G): N 108.963 108.963 109.958 -0.995 RESID 39 (G): C 173.272 173.272 173.067 0.205 RESID 39 (G): CA 45.183 45.183 44.758 0.425 RESID 39 (G): H 8.942 8.942 7.841 1.101 RESID 40 (L): N 120.080 120.080 123.297 -3.217 RESID 40 (L): HA 4.830 4.830 4.528 0.302 RESID 40 (L): C 174.422 174.422 175.464 -1.042 RESID 40 (L): CB 41.282 41.282 43.132 -1.850 RESID 40 (L): H 8.216 8.216 8.382 -0.166 RESID 41 (P): HA 4.803 4.803 4.597 0.206 RESID 41 (P): CA 61.528 61.528 62.908 -1.380 RESID 41 (P): CB 31.384 31.384 32.969 -1.585 RESID 42 (V): N 121.846 121.846 121.801 0.045 RESID 42 (V): HA 3.510 3.510 4.133 -0.623 RESID 42 (V): CA 65.888 65.888 63.865 2.023 RESID 42 (V): CB 31.208 31.208 31.607 -0.399 RESID 42 (V): H 7.784 7.784 8.542 -0.758 RESID 43 (T): N 109.158 109.158 112.274 -3.116 RESID 43 (T): HA 4.996 4.996 4.210 0.786 RESID 43 (T): CA 59.964 59.964 63.778 -3.814 RESID 43 (T): CB 12.133 12.133 68.982 -56.849 RESID 43 (T): H 8.911 8.911 7.923 0.988 RESID 44 (R): N 120.175 120.175 117.620 2.555 RESID 44 (R): HA 3.936 3.936 4.472 -0.536 RESID 44 (R): CA 60.596 60.596 55.988 4.608 RESID 44 (R): CB 29.617 29.617 32.248 -2.631 RESID 44 (R): H 9.305 9.305 7.673 1.632 RESID 45 (S): N 114.367 114.367 117.248 -2.881 RESID 45 (S): HA 4.118 4.118 4.666 -0.548 RESID 45 (S): CA 62.355 62.355 57.819 4.536 RESID 45 (S): CB 62.355 62.355 62.097 0.258 RESID 45 (S): H 8.192 8.192 7.815 0.377 RESID 46 (D): N 120.511 120.511 124.718 -4.207 RESID 46 (D): HA 4.396 4.396 4.707 -0.311 RESID 46 (D): C 177.220 177.220 175.079 2.141 RESID 46 (D): CA 58.113 58.113 54.111 4.002 RESID 46 (D): CB 43.287 43.287 42.859 0.428 RESID 46 (D): H 7.354 7.354 8.566 -1.212 RESID 47 (A): N 120.606 120.606 121.492 -0.886 RESID 47 (A): HA 3.736 3.736 4.433 -0.697 RESID 47 (A): C 178.603 178.603 175.645 2.958 RESID 47 (A): CA 54.879 54.879 52.308 2.571 RESID 47 (A): CB 19.739 19.739 20.503 -0.763 RESID 47 (A): H 7.838 7.838 7.665 0.173 RESID 48 (R): N 116.233 116.233 125.373 -9.140 RESID 48 (R): HA 3.796 3.796 4.141 -0.345 RESID 48 (R): C 177.903 177.903 174.110 3.793 RESID 48 (R): CA 61.517 61.517 56.110 5.407 RESID 48 (R): CB 30.351 30.351 30.905 -0.554 RESID 48 (R): H 8.060 8.060 7.858 0.202 RESID 49 (V): N 119.026 119.026 117.248 1.778 RESID 49 (V): HA 3.636 3.636 4.342 -0.706 RESID 49 (V): C 177.817 177.817 174.120 3.697 RESID 49 (V): CA 67.018 67.018 58.969 8.049 RESID 49 (V): CB 31.821 31.821 31.470 0.351 RESID 49 (V): H 7.413 7.413 6.469 0.944 RESID 50 (L): HA 4.113 4.113 4.732 -0.619 RESID 50 (L): C 180.992 180.992 175.061 5.931 RESID 50 (L): CA 58.382 58.382 53.841 4.541 RESID 50 (L): CB 41.668 41.668 41.627 0.041 RESID 51 (I): HA 3.698 3.698 4.411 -0.713 RESID 51 (I): C 178.708 178.708 175.196 3.512 RESID 51 (I): CA 65.868 65.868 61.148 4.721 RESID 51 (I): CB 38.755 38.755 39.344 -0.589 RESID 52 (F): N 123.370 123.370 118.977 4.393 RESID 52 (F): HA 4.174 4.174 4.559 -0.385 RESID 52 (F): C 176.998 176.998 175.546 1.452 RESID 52 (F): CA 62.566 62.566 58.351 4.215 RESID 52 (F): CB 39.295 39.295 39.834 -0.540 RESID 52 (F): H 8.748 8.748 8.568 0.180 RESID 53 (N): N 117.944 117.944 119.029 -1.085 RESID 53 (N): HA 4.478 4.478 4.975 -0.497 RESID 53 (N): C 178.706 178.706 173.882 4.824 RESID 53 (N): CA 56.027 56.027 52.894 3.134 RESID 53 (N): CB 37.883 37.883 39.262 -1.379 RESID 53 (N): H 8.990 8.990 8.006 0.984 RESID 54 (E): N 121.168 121.168 122.720 -1.552 RESID 54 (E): HA 4.123 4.123 4.554 -0.431 RESID 54 (E): C 177.753 177.753 175.318 2.435 RESID 54 (E): CA 59.415 59.415 56.070 3.345 RESID 54 (E): CB 30.146 30.146 30.175 -0.029 RESID 54 (E): H 8.177 8.177 8.355 -0.178 RESID 55 (W): N 122.549 122.549 121.230 1.319 RESID 55 (W): HA 4.018 4.018 4.417 -0.399 RESID 55 (W): C 176.647 176.647 175.724 0.923 RESID 55 (W): CA 61.743 61.743 59.468 2.275 RESID 55 (W): CB 27.960 27.960 28.117 -0.157 RESID 55 (W): H 8.160 8.160 8.518 -0.358 RESID 56 (E): N 117.397 117.397 119.208 -1.811 RESID 56 (E): HA 2.962 2.962 4.679 -1.717 RESID 56 (E): C 178.417 178.417 174.562 3.855 RESID 56 (E): CA 59.739 59.739 55.325 4.413 RESID 56 (E): CB 29.601 29.601 30.588 -0.987 RESID 56 (E): H 8.558 8.558 8.693 -0.135 RESID 57 (E): HA 4.049 4.049 4.638 -0.589 RESID 57 (E): C 179.462 179.462 176.629 2.833 RESID 57 (E): CA 58.264 58.264 56.285 1.979 RESID 57 (E): CB 29.826 29.826 30.397 -0.571 RESID 58 (R): N 120.321 120.321 119.985 0.336 RESID 58 (R): HA 3.922 3.922 4.191 -0.269 RESID 58 (R): C 178.832 178.832 174.505 4.327 RESID 58 (R): CA 58.846 58.846 55.240 3.606 RESID 58 (R): H 8.420 8.420 8.076 0.344 RESID 59 (K): N 118.447 118.447 121.045 -2.598 RESID 59 (K): HA 3.681 3.681 4.594 -0.913 RESID 59 (K): C 176.846 176.846 174.821 2.025 RESID 59 (K): CA 57.540 57.540 56.674 0.866 RESID 59 (K): CB 30.572 30.572 34.148 -3.576 RESID 59 (K): H 8.436 8.436 8.314 0.122 RESID 60 (K): N 117.663 117.663 120.857 -3.194 RESID 60 (K): HA 3.817 3.817 4.708 -0.891 RESID 60 (K): C 177.762 177.762 175.820 1.942 RESID 60 (K): CA 59.207 59.207 56.277 2.930 RESID 60 (K): CB 32.269 32.269 35.888 -3.619 RESID 60 (K): H 6.904 6.904 8.548 -1.644 RESID 61 (S): N 110.383 110.383 116.016 -5.633 RESID 61 (S): HA 4.527 4.527 5.157 -0.630 RESID 61 (S): C 174.006 174.006 172.874 1.132 RESID 61 (S): CA 58.671 58.671 57.513 1.159 RESID 61 (S): CB 64.444 64.444 65.198 -0.754 RESID 61 (S): H 7.381 7.381 8.527 -1.146 RESID 62 (E): N 121.734 121.734 123.633 -1.899 RESID 62 (E): HA 3.681 3.681 4.596 -0.914 RESID 62 (E): C 172.751 172.751 174.653 -1.902 RESID 62 (E): CA 52.861 52.861 55.760 -2.899 RESID 62 (E): CB 30.206 30.206 30.705 -0.499 RESID 62 (E): H 7.625 7.625 9.458 -1.833 RESID 63 (P): HA 4.267 4.267 5.125 -0.858 RESID 63 (P): C 176.541 176.541 177.014 -0.473 RESID 63 (P): CA 64.621 64.621 61.591 3.030 RESID 63 (P): CB 31.452 31.452 35.668 -4.216 RESID 64 (W): N 115.298 115.298 121.002 -5.704 RESID 64 (W): HA 4.645 4.645 4.810 -0.165 RESID 64 (W): C 176.530 176.530 176.397 0.133 RESID 64 (W): CA 56.604 56.604 57.641 -1.037 RESID 64 (W): CB 28.026 28.026 31.660 -3.634 RESID 64 (W): H 6.837 6.837 8.564 -1.727 RESID 65 (L): N 125.040 125.040 125.552 -0.512 RESID 65 (L): HA 4.149 4.149 4.483 -0.334 RESID 65 (L): C 177.528 177.528 175.891 1.637 RESID 65 (L): CA 56.277 56.277 55.341 0.936 RESID 65 (L): CB 43.152 43.152 43.072 0.080 RESID 65 (L): H 7.252 7.252 8.854 -1.602 RESID 66 (R): N 128.225 128.225 117.435 10.790 RESID 66 (R): HA 4.578 4.578 4.519 0.059 RESID 66 (R): C 175.757 175.757 175.759 -0.002 RESID 66 (R): CA 55.105 55.105 54.721 0.384 RESID 66 (R): CB 31.397 31.397 33.458 -2.061 RESID 66 (R): H 8.892 8.892 7.938 0.954 RESID 67 (L): N 127.896 127.896 121.873 6.023 RESID 67 (L): HA 3.560 3.560 4.085 -0.525 RESID 67 (L): C 175.383 175.383 175.647 -0.264 RESID 67 (L): CA 54.595 54.595 54.671 -0.076 RESID 67 (L): H 8.328 8.328 8.352 -0.024 RESID 68 (D): HA 4.719 4.719 4.589 0.130 RESID 68 (D): C 174.373 174.373 175.895 -1.522 RESID 68 (D): CA 52.936 52.936 55.662 -2.726 RESID 68 (D): CB 41.363 41.363 40.812 0.551 RESID 69 (M): N 122.596 122.596 116.904 5.692 RESID 69 (M): HA 4.539 4.539 4.627 -0.088 RESID 69 (M): C 174.798 174.798 175.501 -0.703 RESID 69 (M): CA 53.657 53.657 54.072 -0.415 RESID 69 (M): CB 33.356 33.356 31.969 1.387 RESID 69 (M): H 8.777 8.777 7.951 0.826 RESID 70 (S): N 116.028 116.028 115.023 1.005 RESID 70 (S): HA 4.183 4.183 4.456 -0.273 RESID 70 (S): C 173.995 173.995 175.478 -1.483 RESID 70 (S): CA 58.683 58.683 59.330 -0.647 RESID 70 (S): CB 64.826 64.826 62.636 2.190 RESID 70 (S): H 8.179 8.179 7.591 0.588 RESID 71 (D): N 121.658 121.658 125.972 -4.314 RESID 71 (D): HA 3.788 3.788 4.390 -0.602 RESID 71 (D): C 176.757 176.757 175.603 1.154 RESID 71 (D): CA 57.426 57.426 54.067 3.359 RESID 71 (D): H 8.789 8.789 9.062 -0.273 RESID 72 (K): N 116.258 116.258 120.422 -4.164 RESID 72 (K): HA 3.751 3.751 4.859 -1.108 RESID 72 (K): C 178.882 178.882 174.769 4.113 RESID 72 (K): CA 59.891 59.891 53.543 6.348 RESID 72 (K): CB 32.195 32.195 33.312 -1.117 RESID 72 (K): H 7.876 7.876 7.972 -0.096 RESID 73 (A): HA 3.939 3.939 4.725 -0.786 RESID 73 (A): C 181.112 181.112 177.653 3.459 RESID 73 (A): CA 55.118 55.118 51.390 3.728 RESID 73 (A): CB 17.847 17.847 19.725 -1.878 RESID 74 (I): N 119.583 119.583 116.486 3.097 RESID 74 (I): HA 3.477 3.477 4.479 -1.002 RESID 74 (I): C 177.697 177.697 176.414 1.283 RESID 74 (I): CA 66.112 66.112 61.461 4.651 RESID 74 (I): CB 37.678 37.678 39.167 -1.489 RESID 74 (I): H 8.119 8.119 8.278 -0.159 RESID 75 (F): N 117.768 117.768 115.617 2.151 RESID 75 (F): HA 4.431 4.431 4.783 -0.352 RESID 75 (F): C 177.987 177.987 175.903 2.084 RESID 75 (F): CA 56.968 56.968 55.068 1.900 RESID 75 (F): CB 37.281 37.281 42.404 -5.123 RESID 75 (F): H 8.553 8.553 8.127 0.426 RESID 76 (R): N 117.370 117.370 122.087 -4.717 RESID 76 (R): HA 4.059 4.059 3.980 0.079 RESID 76 (R): C 177.520 177.520 178.150 -0.630 RESID 76 (R): CA 58.690 58.690 60.269 -1.579 RESID 76 (R): CB 30.417 30.417 30.234 0.183 RESID 76 (R): H 7.532 7.532 8.763 -1.231 RESID 77 (R): N 117.482 117.482 118.569 -1.087 RESID 77 (R): HA 3.967 3.967 4.049 -0.082 RESID 77 (R): C 176.168 176.168 178.237 -2.069 RESID 77 (R): CA 57.472 57.472 59.284 -1.812 RESID 77 (R): CB 31.746 31.746 29.672 2.074 RESID 77 (R): H 7.222 7.222 8.272 -1.050 RESID 78 (Y): N 116.126 116.126 122.185 -6.059 RESID 78 (Y): HA 5.333 5.333 4.219 1.114 RESID 78 (Y): C 172.361 172.361 178.067 -5.706 RESID 78 (Y): CB 38.546 38.546 37.984 0.562 RESID 78 (Y): H 8.823 8.823 7.918 0.905 RESID 79 (P): HA 4.441 4.441 3.904 0.537 RESID 79 (P): C 178.491 178.491 179.329 -0.838 RESID 79 (P): CA 64.854 64.854 66.166 -1.312 RESID 79 (P): CB 31.694 31.694 30.966 0.728 RESID 80 (H): N 115.604 115.604 117.412 -1.808 RESID 80 (H): HA 4.549 4.549 4.231 0.318 RESID 80 (H): C 176.202 176.202 177.586 -1.384 RESID 80 (H): CA 58.597 58.597 59.465 -0.868 RESID 80 (H): CB 29.685 29.685 29.831 -0.146 RESID 80 (H): H 8.274 8.274 7.999 0.275 RESID 81 (L): N 120.646 120.646 121.731 -1.085 RESID 81 (L): HA 4.228 4.228 3.994 0.234 RESID 81 (L): C 175.906 175.906 178.551 -2.645 RESID 81 (L): CA 54.105 54.105 59.789 -5.684 RESID 81 (L): CB 41.759 41.759 41.917 -0.158 RESID 81 (L): H 7.609 7.609 8.309 -0.701 RESID 82 (R): N 125.478 125.478 119.777 5.701 RESID 82 (R): C 180.927 180.927 178.614 2.313 RESID 82 (R): H 7.079 7.079 8.363 -1.284 N HA C CA CB H RESID 3 (S): 0.125 ----- ----- ----- ----- 0.105 RESID 4 (P): ----- 0.018 1.956 1.077 -1.632 ----- RESID 5 (L): -0.549 -0.426 2.573 -0.294 -1.411 -0.072 RESID 6 (S): -2.255 -0.096 1.304 0.297 0.011 -0.096 RESID 7 (S): 2.182 0.007 0.404 -0.586 0.195 0.860 RESID 8 (E): -0.382 -0.308 1.365 1.300 -1.210 -0.296 RESID 9 (S): 1.417 -0.312 2.265 1.407 -0.745 0.626 RESID 10 (E): 1.979 -0.094 -0.055 1.513 -0.772 0.153 RESID 29 (A): 2.092 -0.128 0.228 -0.438 -1.027 0.309 RESID 30 (A): -1.549 -0.507 0.048 0.340 -0.594 0.442 RESID 31 (L): -1.917 0.090 3.440 -1.997 1.015 0.108 RESID 32 (H): 3.707 -1.036 4.755 ----- ----- -0.928 RESID 33 (A): ----- -0.566 ----- 2.080 1.315 ----- RESID 34 (E): ----- 0.027 ----- -1.552 2.011 ----- RESID 35 (G): -1.135 ----- ----- ----- ----- 0.133 RESID 36 (P): ----- -0.459 2.321 1.921 -0.797 ----- RESID 37 (L): -1.045 -0.548 -0.913 -1.518 -3.831 0.099 RESID 38 (A): -1.150 -1.031 1.671 1.747 -1.792 -1.347 RESID 39 (G): -0.995 ----- 0.205 0.425 ----- 1.101 RESID 40 (L): -3.217 0.302 -1.042 ----- -1.850 -0.166 RESID 41 (P): ----- 0.206 ----- -1.380 -1.585 ----- RESID 42 (V): 0.045 -0.623 ----- 2.023 -0.399 -0.758 RESID 43 (T): -3.116 0.786 ----- -3.814 -56.849 0.988 RESID 44 (R): 2.555 -0.536 ----- 4.608 -2.631 1.632 RESID 45 (S): -2.881 -0.548 ----- 4.536 0.258 0.377 RESID 46 (D): -4.207 -0.311 2.141 4.002 0.428 -1.212 RESID 47 (A): -0.886 -0.697 2.958 2.571 -0.763 0.173 RESID 48 (R): -9.140 -0.345 3.793 5.407 -0.554 0.202 RESID 49 (V): 1.778 -0.706 3.697 8.049 0.351 0.944 RESID 50 (L): ----- -0.619 5.931 4.541 0.041 ----- RESID 51 (I): ----- -0.713 3.512 4.721 -0.589 ----- RESID 52 (F): 4.393 -0.385 1.452 4.215 -0.540 0.180 RESID 53 (N): -1.085 -0.497 4.824 3.134 -1.379 0.984 RESID 54 (E): -1.552 -0.431 2.435 3.345 -0.029 -0.178 RESID 55 (W): 1.319 -0.399 0.923 2.275 -0.157 -0.358 RESID 56 (E): -1.811 -1.717 3.855 4.413 -0.987 -0.135 RESID 57 (E): ----- -0.589 2.833 1.979 -0.571 ----- RESID 58 (R): 0.336 -0.269 4.327 3.606 ----- 0.344 RESID 59 (K): -2.598 -0.913 2.025 0.866 -3.576 0.122 RESID 60 (K): -3.194 -0.891 1.942 2.930 -3.619 -1.644 RESID 61 (S): -5.633 -0.630 1.132 1.159 -0.754 -1.146 RESID 62 (E): -1.899 -0.914 -1.902 -2.899 -0.499 -1.833 RESID 63 (P): ----- -0.858 -0.473 3.030 -4.216 ----- RESID 64 (W): -5.704 -0.165 0.133 -1.037 -3.634 -1.727 RESID 65 (L): -0.512 -0.334 1.637 0.936 0.080 -1.602 RESID 66 (R): 10.790 0.059 -0.002 0.384 -2.061 0.954 RESID 67 (L): 6.023 -0.525 -0.264 -0.076 ----- -0.024 RESID 68 (D): ----- 0.130 -1.522 -2.726 0.551 ----- RESID 69 (M): 5.692 -0.088 -0.703 -0.415 1.387 0.826 RESID 70 (S): 1.005 -0.273 -1.483 -0.647 2.190 0.588 RESID 71 (D): -4.314 -0.602 1.154 3.359 ----- -0.273 RESID 72 (K): -4.164 -1.108 4.113 6.348 -1.117 -0.096 RESID 73 (A): ----- -0.786 3.459 3.728 -1.878 ----- RESID 74 (I): 3.097 -1.002 1.283 4.651 -1.489 -0.159 RESID 75 (F): 2.151 -0.352 2.084 1.900 -5.123 0.426 RESID 76 (R): -4.717 0.079 -0.630 -1.579 0.183 -1.231 RESID 77 (R): -1.087 -0.082 -2.069 -1.812 2.074 -1.050 RESID 78 (Y): -6.059 1.114 -5.706 ----- 0.562 0.905 RESID 79 (P): ----- 0.537 -0.838 -1.312 0.728 ----- RESID 80 (H): -1.808 0.318 -1.384 -0.868 -0.146 0.275 RESID 81 (L): -1.085 0.234 -2.645 -5.684 -0.158 -0.701 RESID 82 (R): 5.701 ----- 2.313 ----- ----- -1.284 DATA CS_STAT_INFO N RMS: 3.554 ppm Count: 50 Average Difference: 0.505 +/- 3.554 ppm DATA CS_STAT_INFO HA RMS: 0.589 ppm Count: 62 Average Difference: 0.333 +/- 0.490 ppm DATA CS_STAT_INFO C RMS: 2.517 ppm Count: 53 Average Difference: -1.224 +/- 2.221 ppm DATA CS_STAT_INFO CA RMS: 2.961 ppm Count: 57 Average Difference: -1.302 +/- 2.683 ppm DATA CS_STAT_INFO CB RMS: 7.856 ppm Count: 55 Average Difference: 1.806 +/- 7.716 ppm DATA CS_STAT_INFO HN RMS: 0.830 ppm Count: 50 Average Difference: 0.089 +/- 0.833 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.656 -0.214 RESID 2 (P): CA 62.895 62.895 63.174 -0.279 RESID 2 (P): CB 31.958 31.958 32.405 -0.447 RESID 3 (S): N 117.584 117.584 116.633 0.951 RESID 3 (S): H 8.434 8.434 8.997 -0.563 RESID 4 (P): HA 4.442 4.442 4.516 -0.074 RESID 4 (P): C 176.912 176.912 177.321 -0.409 RESID 4 (P): CA 63.325 63.325 63.020 0.305 RESID 4 (P): CB 32.011 32.011 32.607 -0.596 RESID 5 (L): N 121.539 121.539 124.615 -3.076 RESID 5 (L): HA 4.344 4.344 4.717 -0.373 RESID 5 (L): C 177.549 177.549 175.573 1.976 RESID 5 (L): CA 55.395 55.395 54.739 0.657 RESID 5 (L): CB 42.317 42.317 43.325 -1.008 RESID 5 (L): H 8.281 8.281 7.837 0.444 RESID 6 (S): N 116.435 116.435 116.180 0.255 RESID 6 (S): HA 4.464 4.464 4.722 -0.258 RESID 6 (S): C 174.630 174.630 172.298 2.332 RESID 6 (S): CA 58.262 58.262 57.395 0.867 RESID 6 (S): CB 63.883 63.883 64.890 -1.007 RESID 6 (S): H 8.250 8.250 7.697 0.553 RESID 7 (S): N 117.774 117.774 115.871 1.903 RESID 7 (S): HA 4.481 4.481 4.450 0.031 RESID 7 (S): C 174.630 174.630 174.261 0.369 RESID 7 (S): CA 58.511 58.511 57.635 0.876 RESID 7 (S): CB 63.827 63.827 65.558 -1.730 RESID 7 (S): H 8.392 8.392 9.200 -0.808 RESID 8 (E): N 122.440 122.440 122.391 0.049 RESID 8 (E): HA 4.332 4.332 4.415 -0.083 RESID 8 (E): C 176.591 176.591 176.119 0.472 RESID 8 (E): CA 56.846 56.846 56.636 0.210 RESID 8 (E): CB 30.125 30.125 30.436 -0.310 RESID 8 (E): H 8.458 8.458 7.821 0.637 RESID 9 (S): N 116.179 116.179 117.414 -1.235 RESID 9 (S): HA 4.449 4.449 4.635 -0.186 RESID 9 (S): C 174.763 174.763 173.791 0.972 RESID 9 (S): CA 58.455 58.455 58.553 -0.098 RESID 9 (S): CB 64.002 64.002 64.044 -0.042 RESID 9 (S): H 8.280 8.280 7.977 0.303 RESID 10 (E): N 122.989 122.989 123.732 -0.743 RESID 10 (E): HA 4.212 4.212 4.417 -0.205 RESID 10 (E): C 176.344 176.344 174.876 1.468 RESID 10 (E): CA 56.967 56.967 56.235 0.732 RESID 10 (E): CB 30.176 30.176 30.868 -0.692 RESID 10 (E): H 8.488 8.488 8.245 0.243 RESID 29 (A): N 126.204 126.204 122.520 3.684 RESID 29 (A): HA 4.487 4.487 4.727 -0.240 RESID 29 (A): C 176.100 176.100 177.616 -1.516 RESID 29 (A): CA 51.192 51.192 51.781 -0.589 RESID 29 (A): CB 20.176 20.176 20.238 -0.062 RESID 29 (A): H 8.570 8.570 8.380 0.190 RESID 30 (A): N 128.202 128.202 127.122 1.080 RESID 30 (A): HA 4.303 4.303 4.182 0.121 RESID 30 (A): C 176.096 176.096 176.167 -0.071 RESID 30 (A): CA 51.956 51.956 52.867 -0.911 RESID 30 (A): CB 18.945 18.945 17.640 1.305 RESID 30 (A): H 8.665 8.665 7.672 0.993 RESID 31 (L): N 120.119 120.119 122.222 -2.103 RESID 31 (L): HA 4.897 4.897 4.585 0.312 RESID 31 (L): C 178.865 178.865 176.623 2.242 RESID 31 (L): CA 52.051 52.051 54.187 -2.136 RESID 31 (L): CB 44.147 44.147 43.847 0.300 RESID 31 (L): H 8.034 8.034 7.738 0.296 RESID 32 (H): N 122.302 122.302 119.345 2.957 RESID 32 (H): HA 4.186 4.186 5.016 -0.830 RESID 32 (H): C 177.524 177.524 173.264 4.260 RESID 32 (H): H 8.573 8.573 9.258 -0.685 RESID 33 (A): HA 4.411 4.411 4.749 -0.338 RESID 33 (A): CA 53.433 53.433 51.180 2.253 RESID 33 (A): CB 20.342 20.342 20.166 0.176 RESID 34 (E): HA 4.684 4.684 4.454 0.230 RESID 34 (E): CA 54.841 54.841 56.261 -1.420 RESID 34 (E): CB 33.102 33.102 30.468 2.634 RESID 35 (G): N 108.193 108.193 110.276 -2.083 RESID 35 (G): H 8.661 8.661 8.348 0.313 RESID 36 (P): HA 4.278 4.278 4.550 -0.272 RESID 36 (P): C 177.885 177.885 175.698 2.187 RESID 36 (P): CA 64.598 64.598 63.458 1.140 RESID 36 (P): CB 31.945 31.945 32.196 -0.251 RESID 37 (L): N 117.378 117.378 122.821 -5.443 RESID 37 (L): HA 4.256 4.256 4.644 -0.388 RESID 37 (L): C 174.928 174.928 175.156 -0.228 RESID 37 (L): CA 52.682 52.682 54.898 -2.216 RESID 37 (L): CB 40.999 40.999 43.586 -2.587 RESID 37 (L): H 8.557 8.557 8.175 0.382 RESID 38 (A): N 120.501 120.501 127.475 -6.974 RESID 38 (A): HA 3.476 3.476 4.611 -1.135 RESID 38 (A): C 178.760 178.760 175.573 3.187 RESID 38 (A): CA 53.756 53.756 52.363 1.393 RESID 38 (A): CB 17.949 17.949 19.572 -1.623 RESID 38 (A): H 7.202 7.202 8.416 -1.214 RESID 39 (G): N 108.963 108.963 114.845 -5.882 RESID 39 (G): C 173.272 173.272 173.513 -0.241 RESID 39 (G): CA 45.183 45.183 45.775 -0.592 RESID 39 (G): H 8.942 8.942 8.702 0.240 RESID 40 (L): N 120.080 120.080 123.013 -2.933 RESID 40 (L): HA 4.830 4.830 4.468 0.362 RESID 40 (L): C 174.422 174.422 176.348 -1.926 RESID 40 (L): CB 41.282 41.282 42.468 -1.186 RESID 40 (L): H 8.216 8.216 8.509 -0.293 RESID 41 (P): HA 4.803 4.803 4.220 0.583 RESID 41 (P): CA 61.528 61.528 63.694 -2.166 RESID 41 (P): CB 31.384 31.384 31.558 -0.173 RESID 42 (V): N 121.846 121.846 122.836 -0.990 RESID 42 (V): HA 3.510 3.510 3.789 -0.279 RESID 42 (V): CA 65.888 65.888 63.714 2.174 RESID 42 (V): CB 31.208 31.208 30.721 0.486 RESID 42 (V): H 7.784 7.784 8.696 -0.912 RESID 43 (T): N 109.158 109.158 113.545 -4.387 RESID 43 (T): HA 4.996 4.996 4.211 0.785 RESID 43 (T): CA 59.964 59.964 64.133 -4.169 RESID 43 (T): CB 12.133 12.133 69.696 -57.563 RESID 43 (T): H 8.911 8.911 7.801 1.110 RESID 44 (R): N 120.175 120.175 116.498 3.677 RESID 44 (R): HA 3.936 3.936 4.472 -0.536 RESID 44 (R): CA 60.596 60.596 55.949 4.647 RESID 44 (R): CB 29.617 29.617 30.936 -1.319 RESID 44 (R): H 9.305 9.305 8.346 0.959 RESID 45 (S): N 114.367 114.367 117.621 -3.254 RESID 45 (S): HA 4.118 4.118 4.633 -0.515 RESID 45 (S): CA 62.355 62.355 56.719 5.636 RESID 45 (S): CB 62.355 62.355 60.069 2.286 RESID 45 (S): H 8.192 8.192 8.072 0.120 RESID 46 (D): N 120.511 120.511 125.662 -5.151 RESID 46 (D): HA 4.396 4.396 4.813 -0.417 RESID 46 (D): C 177.220 177.220 174.670 2.550 RESID 46 (D): CA 58.113 58.113 54.252 3.861 RESID 46 (D): CB 43.287 43.287 42.566 0.722 RESID 46 (D): H 7.354 7.354 7.884 -0.530 RESID 47 (A): N 120.606 120.606 128.078 -7.472 RESID 47 (A): HA 3.736 3.736 4.526 -0.790 RESID 47 (A): C 178.603 178.603 177.827 0.776 RESID 47 (A): CA 54.879 54.879 52.009 2.870 RESID 47 (A): CB 19.739 19.739 20.571 -0.832 RESID 47 (A): H 7.838 7.838 8.321 -0.483 RESID 48 (R): N 116.233 116.233 118.866 -2.633 RESID 48 (R): HA 3.796 3.796 4.551 -0.755 RESID 48 (R): C 177.903 177.903 176.409 1.494 RESID 48 (R): CA 61.517 61.517 56.813 4.704 RESID 48 (R): CB 30.351 30.351 31.653 -1.302 RESID 48 (R): H 8.060 8.060 8.420 -0.360 RESID 49 (V): N 119.026 119.026 122.112 -3.086 RESID 49 (V): HA 3.636 3.636 4.406 -0.770 RESID 49 (V): C 177.817 177.817 173.932 3.885 RESID 49 (V): CA 67.018 67.018 59.984 7.034 RESID 49 (V): CB 31.821 31.821 32.501 -0.680 RESID 49 (V): H 7.413 7.413 7.816 -0.403 RESID 50 (L): HA 4.113 4.113 4.675 -0.562 RESID 50 (L): C 180.992 180.992 175.043 5.949 RESID 50 (L): CA 58.382 58.382 53.689 4.693 RESID 50 (L): CB 41.668 41.668 41.606 0.062 RESID 51 (I): HA 3.698 3.698 4.476 -0.778 RESID 51 (I): C 178.708 178.708 174.998 3.710 RESID 51 (I): CA 65.868 65.868 61.033 4.835 RESID 51 (I): CB 38.755 38.755 39.303 -0.548 RESID 52 (F): N 123.370 123.370 118.242 5.128 RESID 52 (F): HA 4.174 4.174 4.675 -0.501 RESID 52 (F): C 176.998 176.998 174.677 2.321 RESID 52 (F): CA 62.566 62.566 57.781 4.785 RESID 52 (F): CB 39.295 39.295 39.983 -0.688 RESID 52 (F): H 8.748 8.748 8.549 0.199 RESID 53 (N): N 117.944 117.944 119.352 -1.408 RESID 53 (N): HA 4.478 4.478 4.931 -0.453 RESID 53 (N): C 178.706 178.706 174.283 4.423 RESID 53 (N): CA 56.027 56.027 52.649 3.378 RESID 53 (N): CB 37.883 37.883 39.938 -2.055 RESID 53 (N): H 8.990 8.990 8.077 0.913 RESID 54 (E): N 121.168 121.168 119.908 1.260 RESID 54 (E): HA 4.123 4.123 4.460 -0.337 RESID 54 (E): C 177.753 177.753 175.295 2.458 RESID 54 (E): CA 59.415 59.415 55.856 3.559 RESID 54 (E): CB 30.146 30.146 30.636 -0.490 RESID 54 (E): H 8.177 8.177 8.038 0.139 RESID 55 (W): N 122.549 122.549 121.323 1.226 RESID 55 (W): HA 4.018 4.018 4.375 -0.357 RESID 55 (W): C 176.647 176.647 175.888 0.759 RESID 55 (W): CA 61.743 61.743 59.621 2.122 RESID 55 (W): CB 27.960 27.960 27.664 0.296 RESID 55 (W): H 8.160 8.160 8.610 -0.450 RESID 56 (E): N 117.397 117.397 118.943 -1.546 RESID 56 (E): HA 2.962 2.962 4.466 -1.504 RESID 56 (E): C 178.417 178.417 174.451 3.966 RESID 56 (E): CA 59.739 59.739 54.602 5.138 RESID 56 (E): CB 29.601 29.601 30.231 -0.630 RESID 56 (E): H 8.558 8.558 8.504 0.054 RESID 57 (E): HA 4.049 4.049 4.455 -0.406 RESID 57 (E): C 179.462 179.462 177.733 1.729 RESID 57 (E): CA 58.264 58.264 56.339 1.925 RESID 57 (E): CB 29.826 29.826 30.538 -0.712 RESID 58 (R): N 120.321 120.321 123.352 -3.031 RESID 58 (R): HA 3.922 3.922 3.944 -0.022 RESID 58 (R): C 178.832 178.832 175.728 3.104 RESID 58 (R): CA 58.846 58.846 56.456 2.390 RESID 58 (R): H 8.420 8.420 8.731 -0.311 RESID 59 (K): N 118.447 118.447 119.519 -1.072 RESID 59 (K): HA 3.681 3.681 3.974 -0.293 RESID 59 (K): C 176.846 176.846 176.345 0.501 RESID 59 (K): CA 57.540 57.540 57.037 0.503 RESID 59 (K): CB 30.572 30.572 31.680 -1.108 RESID 59 (K): H 8.436 8.436 7.960 0.476 RESID 60 (K): N 117.663 117.663 119.518 -1.855 RESID 60 (K): HA 3.817 3.817 4.253 -0.436 RESID 60 (K): C 177.762 177.762 176.611 1.151 RESID 60 (K): CA 59.207 59.207 56.923 2.284 RESID 60 (K): CB 32.269 32.269 32.840 -0.571 RESID 60 (K): H 6.904 6.904 7.965 -1.061 RESID 61 (S): N 110.383 110.383 117.191 -6.808 RESID 61 (S): HA 4.527 4.527 4.867 -0.340 RESID 61 (S): C 174.006 174.006 172.361 1.645 RESID 61 (S): CA 58.671 58.671 56.978 1.693 RESID 61 (S): CB 64.444 64.444 66.114 -1.670 RESID 61 (S): H 7.381 7.381 8.052 -0.671 RESID 62 (E): N 121.734 121.734 120.762 0.972 RESID 62 (E): HA 3.681 3.681 4.793 -1.111 RESID 62 (E): C 172.751 172.751 174.836 -2.085 RESID 62 (E): CA 52.861 52.861 55.123 -2.262 RESID 62 (E): CB 30.206 30.206 30.872 -0.666 RESID 62 (E): H 7.625 7.625 9.301 -1.676 RESID 63 (P): HA 4.267 4.267 5.033 -0.766 RESID 63 (P): C 176.541 176.541 177.011 -0.470 RESID 63 (P): CA 64.621 64.621 61.209 3.413 RESID 63 (P): CB 31.452 31.452 35.525 -4.073 RESID 64 (W): N 115.298 115.298 120.905 -5.607 RESID 64 (W): HA 4.645 4.645 4.730 -0.085 RESID 64 (W): C 176.530 176.530 176.654 -0.124 RESID 64 (W): CA 56.604 56.604 57.894 -1.290 RESID 64 (W): CB 28.026 28.026 31.332 -3.306 RESID 64 (W): H 6.837 6.837 8.625 -1.788 RESID 65 (L): N 125.040 125.040 126.156 -1.116 RESID 65 (L): HA 4.149 4.149 4.430 -0.281 RESID 65 (L): C 177.528 177.528 175.464 2.064 RESID 65 (L): CA 56.277 56.277 55.367 0.910 RESID 65 (L): CB 43.152 43.152 42.823 0.329 RESID 65 (L): H 7.252 7.252 8.877 -1.625 RESID 66 (R): N 128.225 128.225 117.073 11.152 RESID 66 (R): HA 4.578 4.578 4.481 0.097 RESID 66 (R): C 175.757 175.757 175.766 -0.009 RESID 66 (R): CA 55.105 55.105 54.587 0.518 RESID 66 (R): CB 31.397 31.397 32.423 -1.026 RESID 66 (R): H 8.892 8.892 7.907 0.985 RESID 67 (L): N 127.896 127.896 121.038 6.858 RESID 67 (L): HA 3.560 3.560 4.080 -0.520 RESID 67 (L): C 175.383 175.383 175.940 -0.557 RESID 67 (L): CA 54.595 54.595 54.442 0.153 RESID 67 (L): H 8.328 8.328 8.367 -0.039 RESID 68 (D): HA 4.719 4.719 4.566 0.153 RESID 68 (D): C 174.373 174.373 175.746 -1.373 RESID 68 (D): CA 52.936 52.936 55.733 -2.797 RESID 68 (D): CB 41.363 41.363 40.851 0.512 RESID 69 (M): N 122.596 122.596 116.735 5.861 RESID 69 (M): HA 4.539 4.539 4.611 -0.072 RESID 69 (M): C 174.798 174.798 175.365 -0.567 RESID 69 (M): CA 53.657 53.657 53.812 -0.155 RESID 69 (M): CB 33.356 33.356 31.647 1.709 RESID 69 (M): H 8.777 8.777 7.977 0.800 RESID 70 (S): N 116.028 116.028 114.492 1.536 RESID 70 (S): HA 4.183 4.183 4.322 -0.139 RESID 70 (S): C 173.995 173.995 175.778 -1.783 RESID 70 (S): CA 58.683 58.683 59.401 -0.718 RESID 70 (S): CB 64.826 64.826 62.770 2.056 RESID 70 (S): H 8.179 8.179 7.632 0.547 RESID 71 (D): N 121.658 121.658 123.909 -2.251 RESID 71 (D): HA 3.788 3.788 4.237 -0.449 RESID 71 (D): C 176.757 176.757 175.621 1.136 RESID 71 (D): CA 57.426 57.426 54.041 3.385 RESID 71 (D): H 8.789 8.789 8.990 -0.201 RESID 72 (K): N 116.258 116.258 120.151 -3.893 RESID 72 (K): HA 3.751 3.751 4.843 -1.092 RESID 72 (K): C 178.882 178.882 174.452 4.430 RESID 72 (K): CA 59.891 59.891 52.884 7.007 RESID 72 (K): CB 32.195 32.195 32.974 -0.779 RESID 72 (K): H 7.876 7.876 8.056 -0.180 RESID 73 (A): HA 3.939 3.939 4.803 -0.864 RESID 73 (A): C 181.112 181.112 177.170 3.942 RESID 73 (A): CA 55.118 55.118 50.858 4.260 RESID 73 (A): CB 17.847 17.847 19.995 -2.148 RESID 74 (I): N 119.583 119.583 118.060 1.523 RESID 74 (I): HA 3.477 3.477 4.291 -0.814 RESID 74 (I): C 177.697 177.697 176.464 1.233 RESID 74 (I): CA 66.112 66.112 62.155 3.957 RESID 74 (I): CB 37.678 37.678 38.787 -1.109 RESID 74 (I): H 8.119 8.119 8.089 0.030 RESID 75 (F): N 117.768 117.768 115.911 1.857 RESID 75 (F): HA 4.431 4.431 4.916 -0.485 RESID 75 (F): C 177.987 177.987 175.755 2.232 RESID 75 (F): CA 56.968 56.968 55.379 1.589 RESID 75 (F): CB 37.281 37.281 42.126 -4.845 RESID 75 (F): H 8.553 8.553 7.989 0.564 RESID 76 (R): N 117.370 117.370 120.416 -3.046 RESID 76 (R): HA 4.059 4.059 3.961 0.098 RESID 76 (R): C 177.520 177.520 178.308 -0.788 RESID 76 (R): CA 58.690 58.690 60.649 -1.959 RESID 76 (R): CB 30.417 30.417 29.823 0.594 RESID 76 (R): H 7.532 7.532 8.787 -1.255 RESID 77 (R): N 117.482 117.482 120.374 -2.892 RESID 77 (R): HA 3.967 3.967 3.992 -0.025 RESID 77 (R): C 176.168 176.168 177.801 -1.633 RESID 77 (R): CA 57.472 57.472 59.799 -2.327 RESID 77 (R): CB 31.746 31.746 29.878 1.869 RESID 77 (R): H 7.222 7.222 8.338 -1.116 RESID 78 (Y): N 116.126 116.126 122.347 -6.221 RESID 78 (Y): HA 5.333 5.333 4.255 1.078 RESID 78 (Y): C 172.361 172.361 177.990 -5.629 RESID 78 (Y): CB 38.546 38.546 38.005 0.541 RESID 78 (Y): H 8.823 8.823 7.762 1.061 RESID 79 (P): HA 4.441 4.441 4.036 0.405 RESID 79 (P): C 178.491 178.491 179.396 -0.905 RESID 79 (P): CA 64.854 64.854 66.218 -1.364 RESID 79 (P): CB 31.694 31.694 31.145 0.549 RESID 80 (H): N 115.604 115.604 117.509 -1.905 RESID 80 (H): HA 4.549 4.549 4.245 0.304 RESID 80 (H): C 176.202 176.202 177.548 -1.346 RESID 80 (H): CA 58.597 58.597 59.482 -0.885 RESID 80 (H): CB 29.685 29.685 29.817 -0.132 RESID 80 (H): H 8.274 8.274 8.087 0.187 RESID 81 (L): N 120.646 120.646 122.258 -1.612 RESID 81 (L): HA 4.228 4.228 3.962 0.266 RESID 81 (L): C 175.906 175.906 178.449 -2.543 RESID 81 (L): CA 54.105 54.105 59.853 -5.748 RESID 81 (L): CB 41.759 41.759 41.834 -0.075 RESID 81 (L): H 7.609 7.609 8.284 -0.675 RESID 82 (R): N 125.478 125.478 119.062 6.416 RESID 82 (R): C 180.927 180.927 178.833 2.094 RESID 82 (R): H 7.079 7.079 8.495 -1.415 N HA C CA CB H RESID 3 (S): 0.951 ----- ----- ----- ----- -0.563 RESID 4 (P): ----- -0.074 -0.409 0.305 -0.596 ----- RESID 5 (L): -3.076 -0.373 1.976 0.657 -1.008 0.444 RESID 6 (S): 0.255 -0.258 2.332 0.867 -1.007 0.553 RESID 7 (S): 1.903 0.031 0.369 0.876 -1.730 -0.808 RESID 8 (E): 0.049 -0.083 0.472 0.210 -0.310 0.637 RESID 9 (S): -1.235 -0.186 0.972 -0.098 -0.042 0.303 RESID 10 (E): -0.743 -0.205 1.468 0.732 -0.692 0.243 RESID 29 (A): 3.684 -0.240 -1.516 -0.589 -0.062 0.190 RESID 30 (A): 1.080 0.121 -0.071 -0.911 1.305 0.993 RESID 31 (L): -2.103 0.312 2.242 -2.136 0.300 0.296 RESID 32 (H): 2.957 -0.830 4.260 ----- ----- -0.685 RESID 33 (A): ----- -0.338 ----- 2.253 0.176 ----- RESID 34 (E): ----- 0.230 ----- -1.420 2.634 ----- RESID 35 (G): -2.083 ----- ----- ----- ----- 0.313 RESID 36 (P): ----- -0.272 2.187 1.140 -0.251 ----- RESID 37 (L): -5.443 -0.388 -0.228 -2.216 -2.587 0.382 RESID 38 (A): -6.974 -1.135 3.187 1.393 -1.623 -1.214 RESID 39 (G): -5.882 ----- -0.241 -0.592 ----- 0.240 RESID 40 (L): -2.933 0.362 -1.926 ----- -1.186 -0.293 RESID 41 (P): ----- 0.583 ----- -2.166 -0.173 ----- RESID 42 (V): -0.990 -0.279 ----- 2.174 0.486 -0.912 RESID 43 (T): -4.387 0.785 ----- -4.169 -57.563 1.110 RESID 44 (R): 3.677 -0.536 ----- 4.647 -1.319 0.959 RESID 45 (S): -3.254 -0.515 ----- 5.636 2.286 0.120 RESID 46 (D): -5.151 -0.417 2.550 3.861 0.722 -0.530 RESID 47 (A): -7.472 -0.790 0.776 2.870 -0.832 -0.483 RESID 48 (R): -2.633 -0.755 1.494 4.704 -1.302 -0.360 RESID 49 (V): -3.086 -0.770 3.885 7.034 -0.680 -0.403 RESID 50 (L): ----- -0.562 5.949 4.693 0.062 ----- RESID 51 (I): ----- -0.778 3.710 4.835 -0.548 ----- RESID 52 (F): 5.128 -0.501 2.321 4.785 -0.688 0.199 RESID 53 (N): -1.408 -0.453 4.423 3.378 -2.055 0.913 RESID 54 (E): 1.260 -0.337 2.458 3.559 -0.490 0.139 RESID 55 (W): 1.226 -0.357 0.759 2.122 0.296 -0.450 RESID 56 (E): -1.546 -1.504 3.966 5.138 -0.630 0.054 RESID 57 (E): ----- -0.406 1.729 1.925 -0.712 ----- RESID 58 (R): -3.031 -0.022 3.104 2.390 ----- -0.311 RESID 59 (K): -1.072 -0.293 0.501 0.503 -1.108 0.476 RESID 60 (K): -1.855 -0.436 1.151 2.284 -0.571 -1.061 RESID 61 (S): -6.808 -0.340 1.645 1.693 -1.670 -0.671 RESID 62 (E): 0.972 -1.111 -2.085 -2.262 -0.666 -1.676 RESID 63 (P): ----- -0.766 -0.470 3.413 -4.073 ----- RESID 64 (W): -5.607 -0.085 -0.124 -1.290 -3.306 -1.788 RESID 65 (L): -1.116 -0.281 2.064 0.910 0.329 -1.625 RESID 66 (R): 11.152 0.097 -0.009 0.518 -1.026 0.985 RESID 67 (L): 6.858 -0.520 -0.557 0.153 ----- -0.039 RESID 68 (D): ----- 0.153 -1.373 -2.797 0.512 ----- RESID 69 (M): 5.861 -0.072 -0.567 -0.155 1.709 0.800 RESID 70 (S): 1.536 -0.139 -1.783 -0.718 2.056 0.547 RESID 71 (D): -2.251 -0.449 1.136 3.385 ----- -0.201 RESID 72 (K): -3.893 -1.092 4.430 7.007 -0.779 -0.180 RESID 73 (A): ----- -0.864 3.942 4.260 -2.148 ----- RESID 74 (I): 1.523 -0.814 1.233 3.957 -1.109 0.030 RESID 75 (F): 1.857 -0.485 2.232 1.589 -4.845 0.564 RESID 76 (R): -3.046 0.098 -0.788 -1.959 0.594 -1.255 RESID 77 (R): -2.892 -0.025 -1.633 -2.327 1.869 -1.116 RESID 78 (Y): -6.221 1.078 -5.629 ----- 0.541 1.061 RESID 79 (P): ----- 0.405 -0.905 -1.364 0.549 ----- RESID 80 (H): -1.905 0.304 -1.346 -0.885 -0.132 0.187 RESID 81 (L): -1.612 0.266 -2.543 -5.748 -0.075 -0.675 RESID 82 (R): 6.416 ----- 2.094 ----- ----- -1.415 DATA CS_STAT_INFO N RMS: 3.945 ppm Count: 50 Average Difference: 0.867 +/- 3.888 ppm DATA CS_STAT_INFO HA RMS: 0.545 ppm Count: 62 Average Difference: 0.265 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 2.383 ppm Count: 53 Average Difference: -0.996 +/- 2.185 ppm DATA CS_STAT_INFO CA RMS: 2.990 ppm Count: 57 Average Difference: -1.189 +/- 2.768 ppm DATA CS_STAT_INFO CB RMS: 7.899 ppm Count: 55 Average Difference: 1.520 +/- 7.822 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 50 Average Difference: 0.120 +/- 0.769 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.721 -0.279 RESID 2 (P): CA 62.895 62.895 62.630 0.265 RESID 2 (P): CB 31.958 31.958 33.182 -1.224 RESID 3 (S): N 117.584 117.584 116.745 0.839 RESID 3 (S): H 8.434 8.434 8.447 -0.013 RESID 4 (P): HA 4.442 4.442 4.389 0.053 RESID 4 (P): C 176.912 176.912 176.946 -0.034 RESID 4 (P): CA 63.325 63.325 63.726 -0.401 RESID 4 (P): CB 32.011 32.011 32.210 -0.199 RESID 5 (L): N 121.539 121.539 126.801 -5.262 RESID 5 (L): HA 4.344 4.344 4.560 -0.216 RESID 5 (L): C 177.549 177.549 177.203 0.346 RESID 5 (L): CA 55.395 55.395 54.941 0.455 RESID 5 (L): CB 42.317 42.317 42.902 -0.585 RESID 5 (L): H 8.281 8.281 8.736 -0.455 RESID 6 (S): N 116.435 116.435 114.625 1.810 RESID 6 (S): HA 4.464 4.464 4.472 -0.008 RESID 6 (S): C 174.630 174.630 175.298 -0.668 RESID 6 (S): CA 58.262 58.262 58.723 -0.461 RESID 6 (S): CB 63.883 63.883 62.157 1.726 RESID 6 (S): H 8.250 8.250 8.173 0.077 RESID 7 (S): N 117.774 117.774 115.420 2.354 RESID 7 (S): HA 4.481 4.481 4.327 0.154 RESID 7 (S): C 174.630 174.630 175.929 -1.299 RESID 7 (S): CA 58.511 58.511 59.306 -0.795 RESID 7 (S): CB 63.827 63.827 62.950 0.877 RESID 7 (S): H 8.392 8.392 7.959 0.433 RESID 8 (E): N 122.440 122.440 121.105 1.335 RESID 8 (E): HA 4.332 4.332 4.317 0.015 RESID 8 (E): C 176.591 176.591 176.096 0.495 RESID 8 (E): CA 56.846 56.846 55.493 1.353 RESID 8 (E): CB 30.125 30.125 27.456 2.669 RESID 8 (E): H 8.458 8.458 7.939 0.519 RESID 9 (S): N 116.179 116.179 117.409 -1.230 RESID 9 (S): HA 4.449 4.449 4.371 0.078 RESID 9 (S): C 174.763 174.763 173.823 0.940 RESID 9 (S): CA 58.455 58.455 59.254 -0.799 RESID 9 (S): CB 64.002 64.002 63.653 0.349 RESID 9 (S): H 8.280 8.280 7.973 0.307 RESID 10 (E): N 122.989 122.989 123.094 -0.105 RESID 10 (E): HA 4.212 4.212 4.215 -0.003 RESID 10 (E): C 176.344 176.344 174.308 2.036 RESID 10 (E): CA 56.967 56.967 55.931 1.036 RESID 10 (E): CB 30.176 30.176 31.584 -1.408 RESID 10 (E): H 8.488 8.488 8.120 0.368 RESID 29 (A): N 126.204 126.204 124.444 1.760 RESID 29 (A): HA 4.487 4.487 4.637 -0.150 RESID 29 (A): C 176.100 176.100 175.819 0.281 RESID 29 (A): CA 51.192 51.192 51.840 -0.647 RESID 29 (A): CB 20.176 20.176 20.980 -0.804 RESID 29 (A): H 8.570 8.570 8.010 0.560 RESID 30 (A): N 128.202 128.202 128.350 -0.148 RESID 30 (A): HA 4.303 4.303 4.647 -0.344 RESID 30 (A): C 176.096 176.096 175.860 0.236 RESID 30 (A): CA 51.956 51.956 51.801 0.155 RESID 30 (A): CB 18.945 18.945 20.002 -1.057 RESID 30 (A): H 8.665 8.665 8.171 0.494 RESID 31 (L): N 120.119 120.119 126.537 -6.418 RESID 31 (L): HA 4.897 4.897 4.564 0.333 RESID 31 (L): C 178.865 178.865 176.022 2.843 RESID 31 (L): CA 52.051 52.051 54.583 -2.532 RESID 31 (L): CB 44.147 44.147 42.521 1.626 RESID 31 (L): H 8.034 8.034 8.622 -0.588 RESID 32 (H): N 122.302 122.302 120.104 2.198 RESID 32 (H): HA 4.186 4.186 4.318 -0.132 RESID 32 (H): C 177.524 177.524 173.457 4.067 RESID 32 (H): H 8.573 8.573 7.661 0.912 RESID 33 (A): HA 4.411 4.411 4.753 -0.342 RESID 33 (A): CA 53.433 53.433 50.553 2.880 RESID 33 (A): CB 20.342 20.342 19.078 1.264 RESID 34 (E): HA 4.684 4.684 4.746 -0.062 RESID 34 (E): CA 54.841 54.841 56.709 -1.868 RESID 34 (E): CB 33.102 33.102 30.726 2.376 RESID 35 (G): N 108.193 108.193 109.409 -1.216 RESID 35 (G): H 8.661 8.661 8.143 0.518 RESID 36 (P): HA 4.278 4.278 4.564 -0.286 RESID 36 (P): C 177.885 177.885 175.873 2.012 RESID 36 (P): CA 64.598 64.598 62.972 1.626 RESID 36 (P): CB 31.945 31.945 32.129 -0.184 RESID 37 (L): N 117.378 117.378 122.673 -5.295 RESID 37 (L): HA 4.256 4.256 4.704 -0.448 RESID 37 (L): C 174.928 174.928 176.523 -1.595 RESID 37 (L): CA 52.682 52.682 54.806 -2.123 RESID 37 (L): CB 40.999 40.999 43.608 -2.609 RESID 37 (L): H 8.557 8.557 8.371 0.186 RESID 38 (A): N 120.501 120.501 123.787 -3.286 RESID 38 (A): HA 3.476 3.476 4.724 -1.248 RESID 38 (A): C 178.760 178.760 176.871 1.889 RESID 38 (A): CA 53.756 53.756 51.621 2.135 RESID 38 (A): CB 17.949 17.949 20.326 -2.377 RESID 38 (A): H 7.202 7.202 8.198 -0.996 RESID 39 (G): N 108.963 108.963 109.000 -0.037 RESID 39 (G): C 173.272 173.272 173.546 -0.274 RESID 39 (G): CA 45.183 45.183 45.377 -0.194 RESID 39 (G): H 8.942 8.942 8.533 0.409 RESID 40 (L): N 120.080 120.080 122.272 -2.192 RESID 40 (L): HA 4.830 4.830 4.597 0.233 RESID 40 (L): C 174.422 174.422 174.748 -0.326 RESID 40 (L): CB 41.282 41.282 43.411 -2.129 RESID 40 (L): H 8.216 8.216 7.841 0.375 RESID 41 (P): HA 4.803 4.803 4.519 0.284 RESID 41 (P): CA 61.528 61.528 63.042 -1.514 RESID 41 (P): CB 31.384 31.384 32.950 -1.567 RESID 42 (V): N 121.846 121.846 120.094 1.752 RESID 42 (V): HA 3.510 3.510 3.880 -0.370 RESID 42 (V): CA 65.888 65.888 62.584 3.304 RESID 42 (V): CB 31.208 31.208 31.789 -0.581 RESID 42 (V): H 7.784 7.784 8.299 -0.515 RESID 43 (T): N 109.158 109.158 114.343 -5.185 RESID 43 (T): HA 4.996 4.996 4.177 0.819 RESID 43 (T): CA 59.964 59.964 62.833 -2.869 RESID 43 (T): CB 12.133 12.133 68.199 -56.066 RESID 43 (T): H 8.911 8.911 8.141 0.770 RESID 44 (R): N 120.175 120.175 119.655 0.520 RESID 44 (R): HA 3.936 3.936 3.858 0.078 RESID 44 (R): CA 60.596 60.596 56.913 3.683 RESID 44 (R): CB 29.617 29.617 28.190 1.427 RESID 44 (R): H 9.305 9.305 8.082 1.223 RESID 45 (S): N 114.367 114.367 115.405 -1.038 RESID 45 (S): HA 4.118 4.118 4.254 -0.136 RESID 45 (S): CA 62.355 62.355 58.551 3.804 RESID 45 (S): CB 62.355 62.355 62.147 0.208 RESID 45 (S): H 8.192 8.192 7.575 0.617 RESID 46 (D): N 120.511 120.511 126.740 -6.229 RESID 46 (D): HA 4.396 4.396 4.780 -0.384 RESID 46 (D): C 177.220 177.220 174.004 3.216 RESID 46 (D): CA 58.113 58.113 53.228 4.885 RESID 46 (D): CB 43.287 43.287 42.762 0.525 RESID 46 (D): H 7.354 7.354 8.427 -1.073 RESID 47 (A): N 120.606 120.606 122.632 -2.026 RESID 47 (A): HA 3.736 3.736 4.781 -1.045 RESID 47 (A): C 178.603 178.603 178.178 0.425 RESID 47 (A): CA 54.879 54.879 51.207 3.672 RESID 47 (A): CB 19.739 19.739 22.058 -2.320 RESID 47 (A): H 7.838 7.838 8.417 -0.579 RESID 48 (R): N 116.233 116.233 121.272 -5.039 RESID 48 (R): HA 3.796 3.796 4.371 -0.575 RESID 48 (R): C 177.903 177.903 175.708 2.195 RESID 48 (R): CA 61.517 61.517 58.242 3.275 RESID 48 (R): CB 30.351 30.351 30.492 -0.141 RESID 48 (R): H 8.060 8.060 8.909 -0.849 RESID 49 (V): N 119.026 119.026 117.056 1.970 RESID 49 (V): HA 3.636 3.636 4.500 -0.864 RESID 49 (V): C 177.817 177.817 173.747 4.070 RESID 49 (V): CA 67.018 67.018 59.589 7.429 RESID 49 (V): CB 31.821 31.821 32.569 -0.748 RESID 49 (V): H 7.413 7.413 7.581 -0.168 RESID 50 (L): HA 4.113 4.113 4.582 -0.469 RESID 50 (L): C 180.992 180.992 174.835 6.157 RESID 50 (L): CA 58.382 58.382 54.003 4.379 RESID 50 (L): CB 41.668 41.668 41.508 0.160 RESID 51 (I): HA 3.698 3.698 4.244 -0.546 RESID 51 (I): C 178.708 178.708 175.759 2.949 RESID 51 (I): CA 65.868 65.868 61.281 4.587 RESID 51 (I): CB 38.755 38.755 38.846 -0.091 RESID 52 (F): N 123.370 123.370 122.783 0.587 RESID 52 (F): HA 4.174 4.174 4.366 -0.192 RESID 52 (F): C 176.998 176.998 174.839 2.159 RESID 52 (F): CA 62.566 62.566 58.325 4.241 RESID 52 (F): CB 39.295 39.295 38.923 0.372 RESID 52 (F): H 8.748 8.748 8.465 0.283 RESID 53 (N): N 117.944 117.944 118.695 -0.751 RESID 53 (N): HA 4.478 4.478 4.910 -0.432 RESID 53 (N): C 178.706 178.706 174.533 4.173 RESID 53 (N): CA 56.027 56.027 53.008 3.019 RESID 53 (N): CB 37.883 37.883 40.474 -2.591 RESID 53 (N): H 8.990 8.990 8.168 0.822 RESID 54 (E): N 121.168 121.168 122.109 -0.941 RESID 54 (E): HA 4.123 4.123 4.436 -0.313 RESID 54 (E): C 177.753 177.753 175.650 2.103 RESID 54 (E): CA 59.415 59.415 56.381 3.034 RESID 54 (E): CB 30.146 30.146 30.554 -0.408 RESID 54 (E): H 8.177 8.177 8.871 -0.694 RESID 55 (W): N 122.549 122.549 122.409 0.140 RESID 55 (W): HA 4.018 4.018 4.979 -0.961 RESID 55 (W): C 176.647 176.647 175.188 1.459 RESID 55 (W): CA 61.743 61.743 57.695 4.048 RESID 55 (W): CB 27.960 27.960 28.934 -0.974 RESID 55 (W): H 8.160 8.160 7.850 0.310 RESID 56 (E): N 117.397 117.397 121.665 -4.268 RESID 56 (E): HA 2.962 2.962 4.498 -1.536 RESID 56 (E): C 178.417 178.417 174.044 4.373 RESID 56 (E): CA 59.739 59.739 54.706 5.033 RESID 56 (E): CB 29.601 29.601 30.397 -0.796 RESID 56 (E): H 8.558 8.558 8.547 0.011 RESID 57 (E): HA 4.049 4.049 4.476 -0.427 RESID 57 (E): C 179.462 179.462 177.425 2.037 RESID 57 (E): CA 58.264 58.264 56.578 1.686 RESID 57 (E): CB 29.826 29.826 30.874 -1.048 RESID 58 (R): N 120.321 120.321 122.962 -2.641 RESID 58 (R): HA 3.922 3.922 3.958 -0.036 RESID 58 (R): C 178.832 178.832 175.353 3.479 RESID 58 (R): CA 58.846 58.846 56.208 2.638 RESID 58 (R): H 8.420 8.420 8.673 -0.253 RESID 59 (K): N 118.447 118.447 121.082 -2.635 RESID 59 (K): HA 3.681 3.681 4.019 -0.338 RESID 59 (K): C 176.846 176.846 175.552 1.294 RESID 59 (K): CA 57.540 57.540 56.931 0.610 RESID 59 (K): CB 30.572 30.572 31.707 -1.135 RESID 59 (K): H 8.436 8.436 8.022 0.414 RESID 60 (K): N 117.663 117.663 120.853 -3.190 RESID 60 (K): HA 3.817 3.817 4.539 -0.722 RESID 60 (K): C 177.762 177.762 176.218 1.544 RESID 60 (K): CA 59.207 59.207 55.900 3.307 RESID 60 (K): CB 32.269 32.269 32.975 -0.706 RESID 60 (K): H 6.904 6.904 8.268 -1.364 RESID 61 (S): N 110.383 110.383 117.017 -6.634 RESID 61 (S): HA 4.527 4.527 4.875 -0.348 RESID 61 (S): C 174.006 174.006 172.801 1.205 RESID 61 (S): CA 58.671 58.671 57.163 1.508 RESID 61 (S): CB 64.444 64.444 66.028 -1.584 RESID 61 (S): H 7.381 7.381 8.180 -0.799 RESID 62 (E): N 121.734 121.734 121.532 0.202 RESID 62 (E): HA 3.681 3.681 4.657 -0.976 RESID 62 (E): C 172.751 172.751 174.645 -1.894 RESID 62 (E): CA 52.861 52.861 55.716 -2.855 RESID 62 (E): CB 30.206 30.206 30.699 -0.493 RESID 62 (E): H 7.625 7.625 9.477 -1.852 RESID 63 (P): HA 4.267 4.267 5.063 -0.796 RESID 63 (P): C 176.541 176.541 176.910 -0.369 RESID 63 (P): CA 64.621 64.621 61.665 2.956 RESID 63 (P): CB 31.452 31.452 35.842 -4.390 RESID 64 (W): N 115.298 115.298 121.029 -5.731 RESID 64 (W): HA 4.645 4.645 4.804 -0.159 RESID 64 (W): C 176.530 176.530 176.345 0.185 RESID 64 (W): CA 56.604 56.604 57.670 -1.066 RESID 64 (W): CB 28.026 28.026 31.524 -3.498 RESID 64 (W): H 6.837 6.837 8.512 -1.675 RESID 65 (L): N 125.040 125.040 125.541 -0.501 RESID 65 (L): HA 4.149 4.149 4.496 -0.347 RESID 65 (L): C 177.528 177.528 175.927 1.601 RESID 65 (L): CA 56.277 56.277 55.660 0.617 RESID 65 (L): CB 43.152 43.152 42.812 0.341 RESID 65 (L): H 7.252 7.252 8.902 -1.650 RESID 66 (R): N 128.225 128.225 117.295 10.930 RESID 66 (R): HA 4.578 4.578 4.519 0.059 RESID 66 (R): C 175.757 175.757 175.781 -0.024 RESID 66 (R): CA 55.105 55.105 54.725 0.380 RESID 66 (R): CB 31.397 31.397 33.472 -2.075 RESID 66 (R): H 8.892 8.892 7.943 0.949 RESID 67 (L): N 127.896 127.896 121.800 6.096 RESID 67 (L): HA 3.560 3.560 4.089 -0.529 RESID 67 (L): C 175.383 175.383 175.619 -0.236 RESID 67 (L): CA 54.595 54.595 54.637 -0.042 RESID 67 (L): H 8.328 8.328 8.349 -0.021 RESID 68 (D): HA 4.719 4.719 4.594 0.125 RESID 68 (D): C 174.373 174.373 175.871 -1.498 RESID 68 (D): CA 52.936 52.936 55.667 -2.731 RESID 68 (D): CB 41.363 41.363 40.814 0.549 RESID 69 (M): N 122.596 122.596 116.999 5.597 RESID 69 (M): HA 4.539 4.539 4.643 -0.104 RESID 69 (M): C 174.798 174.798 175.413 -0.615 RESID 69 (M): CA 53.657 53.657 53.993 -0.336 RESID 69 (M): CB 33.356 33.356 32.018 1.338 RESID 69 (M): H 8.777 8.777 7.973 0.804 RESID 70 (S): N 116.028 116.028 115.115 0.913 RESID 70 (S): HA 4.183 4.183 4.464 -0.281 RESID 70 (S): C 173.995 173.995 175.490 -1.495 RESID 70 (S): CA 58.683 58.683 59.345 -0.662 RESID 70 (S): CB 64.826 64.826 62.633 2.193 RESID 70 (S): H 8.179 8.179 7.573 0.606 RESID 71 (D): N 121.658 121.658 125.051 -3.393 RESID 71 (D): HA 3.788 3.788 4.385 -0.597 RESID 71 (D): C 176.757 176.757 175.895 0.862 RESID 71 (D): CA 57.426 57.426 54.016 3.410 RESID 71 (D): H 8.789 8.789 8.976 -0.187 RESID 72 (K): N 116.258 116.258 121.175 -4.917 RESID 72 (K): HA 3.751 3.751 4.885 -1.134 RESID 72 (K): C 178.882 178.882 174.636 4.246 RESID 72 (K): CA 59.891 59.891 53.182 6.709 RESID 72 (K): CB 32.195 32.195 33.102 -0.907 RESID 72 (K): H 7.876 7.876 7.902 -0.026 RESID 73 (A): HA 3.939 3.939 4.630 -0.691 RESID 73 (A): C 181.112 181.112 177.649 3.463 RESID 73 (A): CA 55.118 55.118 51.537 3.581 RESID 73 (A): CB 17.847 17.847 19.646 -1.799 RESID 74 (I): N 119.583 119.583 116.298 3.285 RESID 74 (I): HA 3.477 3.477 4.496 -1.019 RESID 74 (I): C 177.697 177.697 176.414 1.283 RESID 74 (I): CA 66.112 66.112 61.462 4.650 RESID 74 (I): CB 37.678 37.678 39.253 -1.575 RESID 74 (I): H 8.119 8.119 8.394 -0.275 RESID 75 (F): N 117.768 117.768 114.631 3.137 RESID 75 (F): HA 4.431 4.431 4.852 -0.421 RESID 75 (F): C 177.987 177.987 176.273 1.714 RESID 75 (F): CA 56.968 56.968 55.116 1.852 RESID 75 (F): CB 37.281 37.281 42.215 -4.934 RESID 75 (F): H 8.553 8.553 8.110 0.443 RESID 76 (R): N 117.370 117.370 121.774 -4.404 RESID 76 (R): HA 4.059 4.059 4.054 0.005 RESID 76 (R): C 177.520 177.520 177.860 -0.340 RESID 76 (R): CA 58.690 58.690 59.860 -1.170 RESID 76 (R): CB 30.417 30.417 29.503 0.914 RESID 76 (R): H 7.532 7.532 8.743 -1.211 RESID 77 (R): N 117.482 117.482 120.890 -3.408 RESID 77 (R): HA 3.967 3.967 4.053 -0.086 RESID 77 (R): C 176.168 176.168 178.291 -2.123 RESID 77 (R): CA 57.472 57.472 59.258 -1.786 RESID 77 (R): CB 31.746 31.746 29.739 2.007 RESID 77 (R): H 7.222 7.222 8.293 -1.071 RESID 78 (Y): N 116.126 116.126 122.568 -6.442 RESID 78 (Y): HA 5.333 5.333 4.246 1.087 RESID 78 (Y): C 172.361 172.361 178.012 -5.651 RESID 78 (Y): CB 38.546 38.546 37.954 0.592 RESID 78 (Y): H 8.823 8.823 7.836 0.987 RESID 79 (P): HA 4.441 4.441 3.922 0.519 RESID 79 (P): C 178.491 178.491 179.417 -0.926 RESID 79 (P): CA 64.854 64.854 66.188 -1.334 RESID 79 (P): CB 31.694 31.694 30.911 0.783 RESID 80 (H): N 115.604 115.604 117.787 -2.183 RESID 80 (H): HA 4.549 4.549 4.315 0.234 RESID 80 (H): C 176.202 176.202 177.693 -1.491 RESID 80 (H): CA 58.597 58.597 58.846 -0.249 RESID 80 (H): CB 29.685 29.685 29.451 0.234 RESID 80 (H): H 8.274 8.274 8.061 0.213 RESID 81 (L): N 120.646 120.646 121.541 -0.895 RESID 81 (L): HA 4.228 4.228 4.030 0.198 RESID 81 (L): C 175.906 175.906 179.075 -3.169 RESID 81 (L): CA 54.105 54.105 59.746 -5.641 RESID 81 (L): CB 41.759 41.759 41.794 -0.035 RESID 81 (L): H 7.609 7.609 8.292 -0.683 RESID 82 (R): N 125.478 125.478 119.418 6.060 RESID 82 (R): C 180.927 180.927 178.853 2.074 RESID 82 (R): H 7.079 7.079 8.430 -1.351 N HA C CA CB H RESID 3 (S): 0.839 ----- ----- ----- ----- -0.013 RESID 4 (P): ----- 0.053 -0.034 -0.401 -0.199 ----- RESID 5 (L): -5.262 -0.216 0.346 0.455 -0.585 -0.455 RESID 6 (S): 1.810 -0.008 -0.668 -0.461 1.726 0.077 RESID 7 (S): 2.354 0.154 -1.299 -0.795 0.877 0.433 RESID 8 (E): 1.335 0.015 0.495 1.353 2.669 0.519 RESID 9 (S): -1.230 0.078 0.940 -0.799 0.349 0.307 RESID 10 (E): -0.105 -0.003 2.036 1.036 -1.408 0.368 RESID 29 (A): 1.760 -0.150 0.281 -0.647 -0.804 0.560 RESID 30 (A): -0.148 -0.344 0.236 0.155 -1.057 0.494 RESID 31 (L): -6.418 0.333 2.843 -2.532 1.626 -0.588 RESID 32 (H): 2.198 -0.132 4.067 ----- ----- 0.912 RESID 33 (A): ----- -0.342 ----- 2.880 1.264 ----- RESID 34 (E): ----- -0.062 ----- -1.868 2.376 ----- RESID 35 (G): -1.216 ----- ----- ----- ----- 0.518 RESID 36 (P): ----- -0.286 2.012 1.626 -0.184 ----- RESID 37 (L): -5.295 -0.448 -1.595 -2.123 -2.609 0.186 RESID 38 (A): -3.286 -1.248 1.889 2.135 -2.377 -0.996 RESID 39 (G): -0.037 ----- -0.274 -0.194 ----- 0.409 RESID 40 (L): -2.192 0.233 -0.326 ----- -2.129 0.375 RESID 41 (P): ----- 0.284 ----- -1.514 -1.567 ----- RESID 42 (V): 1.752 -0.370 ----- 3.304 -0.581 -0.515 RESID 43 (T): -5.185 0.819 ----- -2.869 -56.066 0.770 RESID 44 (R): 0.520 0.078 ----- 3.683 1.427 1.223 RESID 45 (S): -1.038 -0.136 ----- 3.804 0.208 0.617 RESID 46 (D): -6.229 -0.384 3.216 4.885 0.525 -1.073 RESID 47 (A): -2.026 -1.045 0.425 3.672 -2.320 -0.579 RESID 48 (R): -5.039 -0.575 2.195 3.275 -0.141 -0.849 RESID 49 (V): 1.970 -0.864 4.070 7.429 -0.748 -0.168 RESID 50 (L): ----- -0.469 6.157 4.379 0.160 ----- RESID 51 (I): ----- -0.546 2.949 4.587 -0.091 ----- RESID 52 (F): 0.587 -0.192 2.159 4.241 0.372 0.283 RESID 53 (N): -0.751 -0.432 4.173 3.019 -2.591 0.822 RESID 54 (E): -0.941 -0.313 2.103 3.034 -0.408 -0.694 RESID 55 (W): 0.140 -0.961 1.459 4.048 -0.974 0.310 RESID 56 (E): -4.268 -1.536 4.373 5.033 -0.796 0.011 RESID 57 (E): ----- -0.427 2.037 1.686 -1.048 ----- RESID 58 (R): -2.641 -0.036 3.479 2.638 ----- -0.253 RESID 59 (K): -2.635 -0.338 1.294 0.610 -1.135 0.414 RESID 60 (K): -3.190 -0.722 1.544 3.307 -0.706 -1.364 RESID 61 (S): -6.634 -0.348 1.205 1.508 -1.584 -0.799 RESID 62 (E): 0.202 -0.976 -1.894 -2.855 -0.493 -1.852 RESID 63 (P): ----- -0.796 -0.369 2.956 -4.390 ----- RESID 64 (W): -5.731 -0.159 0.185 -1.066 -3.498 -1.675 RESID 65 (L): -0.501 -0.347 1.601 0.617 0.341 -1.650 RESID 66 (R): 10.930 0.059 -0.024 0.380 -2.075 0.949 RESID 67 (L): 6.096 -0.529 -0.236 -0.042 ----- -0.021 RESID 68 (D): ----- 0.125 -1.498 -2.731 0.549 ----- RESID 69 (M): 5.597 -0.104 -0.615 -0.336 1.338 0.804 RESID 70 (S): 0.913 -0.281 -1.495 -0.662 2.193 0.606 RESID 71 (D): -3.393 -0.597 0.862 3.410 ----- -0.187 RESID 72 (K): -4.917 -1.134 4.246 6.709 -0.907 -0.026 RESID 73 (A): ----- -0.691 3.463 3.581 -1.799 ----- RESID 74 (I): 3.285 -1.019 1.283 4.650 -1.575 -0.275 RESID 75 (F): 3.137 -0.421 1.714 1.852 -4.934 0.443 RESID 76 (R): -4.404 0.005 -0.340 -1.170 0.914 -1.211 RESID 77 (R): -3.408 -0.086 -2.123 -1.786 2.007 -1.071 RESID 78 (Y): -6.442 1.087 -5.651 ----- 0.592 0.987 RESID 79 (P): ----- 0.519 -0.926 -1.334 0.783 ----- RESID 80 (H): -2.183 0.234 -1.491 -0.249 0.234 0.213 RESID 81 (L): -0.895 0.198 -3.169 -5.641 -0.035 -0.683 RESID 82 (R): 6.060 ----- 2.074 ----- ----- -1.351 DATA CS_STAT_INFO N RMS: 3.793 ppm Count: 50 Average Difference: 0.923 +/- 3.717 ppm DATA CS_STAT_INFO HA RMS: 0.541 ppm Count: 62 Average Difference: 0.254 +/- 0.482 ppm DATA CS_STAT_INFO C RMS: 2.344 ppm Count: 53 Average Difference: -0.932 +/- 2.171 ppm DATA CS_STAT_INFO CA RMS: 2.929 ppm Count: 57 Average Difference: -1.230 +/- 2.681 ppm DATA CS_STAT_INFO CB RMS: 7.736 ppm Count: 55 Average Difference: 1.464 +/- 7.667 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 50 Average Difference: 0.095 +/- 0.782 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 5.227 -0.785 RESID 2 (P): CA 62.895 62.895 62.631 0.264 RESID 2 (P): CB 31.958 31.958 34.030 -2.072 RESID 3 (S): N 117.584 117.584 117.071 0.513 RESID 3 (S): H 8.434 8.434 8.539 -0.105 RESID 4 (P): HA 4.442 4.442 4.715 -0.273 RESID 4 (P): C 176.912 176.912 175.561 1.351 RESID 4 (P): CA 63.325 63.325 62.534 0.791 RESID 4 (P): CB 32.011 32.011 33.336 -1.325 RESID 5 (L): N 121.539 121.539 126.724 -5.185 RESID 5 (L): HA 4.344 4.344 4.520 -0.176 RESID 5 (L): C 177.549 177.549 174.677 2.872 RESID 5 (L): CA 55.395 55.395 54.874 0.521 RESID 5 (L): CB 42.317 42.317 43.621 -1.304 RESID 5 (L): H 8.281 8.281 8.403 -0.122 RESID 6 (S): N 116.435 116.435 120.634 -4.199 RESID 6 (S): HA 4.464 4.464 4.745 -0.281 RESID 6 (S): C 174.630 174.630 173.259 1.371 RESID 6 (S): CA 58.262 58.262 58.292 -0.030 RESID 6 (S): CB 63.883 63.883 63.934 -0.052 RESID 6 (S): H 8.250 8.250 8.305 -0.055 RESID 7 (S): N 117.774 117.774 117.977 -0.203 RESID 7 (S): HA 4.481 4.481 4.595 -0.114 RESID 7 (S): C 174.630 174.630 172.895 1.735 RESID 7 (S): CA 58.511 58.511 58.143 0.368 RESID 7 (S): CB 63.827 63.827 64.834 -1.007 RESID 7 (S): H 8.392 8.392 8.559 -0.167 RESID 8 (E): N 122.440 122.440 124.537 -2.097 RESID 8 (E): HA 4.332 4.332 4.395 -0.063 RESID 8 (E): C 176.591 176.591 174.084 2.507 RESID 8 (E): CA 56.846 56.846 56.159 0.687 RESID 8 (E): CB 30.125 30.125 30.964 -0.839 RESID 8 (E): H 8.458 8.458 8.392 0.066 RESID 9 (S): N 116.179 116.179 117.545 -1.366 RESID 9 (S): HA 4.449 4.449 4.407 0.042 RESID 9 (S): C 174.763 174.763 172.054 2.709 RESID 9 (S): CA 58.455 58.455 57.305 1.150 RESID 9 (S): CB 64.002 64.002 65.292 -1.290 RESID 9 (S): H 8.280 8.280 8.055 0.225 RESID 10 (E): N 122.989 122.989 123.162 -0.173 RESID 10 (E): HA 4.212 4.212 4.230 -0.018 RESID 10 (E): C 176.344 176.344 176.324 0.020 RESID 10 (E): CA 56.967 56.967 56.524 0.443 RESID 10 (E): CB 30.176 30.176 31.432 -1.256 RESID 10 (E): H 8.488 8.488 8.700 -0.212 RESID 29 (A): N 126.204 126.204 125.231 0.973 RESID 29 (A): HA 4.487 4.487 4.722 -0.235 RESID 29 (A): C 176.100 176.100 175.572 0.528 RESID 29 (A): CA 51.192 51.192 51.924 -0.732 RESID 29 (A): CB 20.176 20.176 20.854 -0.678 RESID 29 (A): H 8.570 8.570 8.206 0.364 RESID 30 (A): N 128.202 128.202 129.491 -1.289 RESID 30 (A): HA 4.303 4.303 4.986 -0.683 RESID 30 (A): C 176.096 176.096 175.723 0.373 RESID 30 (A): CA 51.956 51.956 51.632 0.324 RESID 30 (A): CB 18.945 18.945 20.642 -1.697 RESID 30 (A): H 8.665 8.665 8.436 0.229 RESID 31 (L): N 120.119 120.119 122.026 -1.907 RESID 31 (L): HA 4.897 4.897 4.514 0.383 RESID 31 (L): C 178.865 178.865 175.864 3.001 RESID 31 (L): CA 52.051 52.051 54.040 -1.989 RESID 31 (L): CB 44.147 44.147 42.589 1.558 RESID 31 (L): H 8.034 8.034 8.059 -0.025 RESID 32 (H): N 122.302 122.302 119.648 2.654 RESID 32 (H): HA 4.186 4.186 4.525 -0.339 RESID 32 (H): C 177.524 177.524 173.736 3.788 RESID 32 (H): H 8.573 8.573 8.349 0.224 RESID 33 (A): HA 4.411 4.411 4.556 -0.145 RESID 33 (A): CA 53.433 53.433 51.355 2.079 RESID 33 (A): CB 20.342 20.342 19.257 1.085 RESID 34 (E): HA 4.684 4.684 4.676 0.008 RESID 34 (E): CA 54.841 54.841 56.480 -1.639 RESID 34 (E): CB 33.102 33.102 30.689 2.413 RESID 35 (G): N 108.193 108.193 108.535 -0.342 RESID 35 (G): H 8.661 8.661 8.461 0.200 RESID 36 (P): HA 4.278 4.278 4.523 -0.245 RESID 36 (P): C 177.885 177.885 175.391 2.494 RESID 36 (P): CA 64.598 64.598 63.028 1.570 RESID 36 (P): CB 31.945 31.945 32.929 -0.984 RESID 37 (L): N 117.378 117.378 122.794 -5.416 RESID 37 (L): HA 4.256 4.256 4.676 -0.420 RESID 37 (L): C 174.928 174.928 175.246 -0.318 RESID 37 (L): CA 52.682 52.682 54.677 -1.995 RESID 37 (L): CB 40.999 40.999 43.772 -2.773 RESID 37 (L): H 8.557 8.557 8.615 -0.058 RESID 38 (A): N 120.501 120.501 126.333 -5.832 RESID 38 (A): HA 3.476 3.476 4.620 -1.144 RESID 38 (A): C 178.760 178.760 176.436 2.324 RESID 38 (A): CA 53.756 53.756 52.030 1.726 RESID 38 (A): CB 17.949 17.949 19.814 -1.865 RESID 38 (A): H 7.202 7.202 8.233 -1.031 RESID 39 (G): N 108.963 108.963 111.307 -2.344 RESID 39 (G): C 173.272 173.272 174.389 -1.117 RESID 39 (G): CA 45.183 45.183 44.897 0.286 RESID 39 (G): H 8.942 8.942 8.452 0.490 RESID 40 (L): N 120.080 120.080 123.498 -3.418 RESID 40 (L): HA 4.830 4.830 4.602 0.228 RESID 40 (L): C 174.422 174.422 175.354 -0.932 RESID 40 (L): CB 41.282 41.282 43.428 -2.147 RESID 40 (L): H 8.216 8.216 7.888 0.328 RESID 41 (P): HA 4.803 4.803 4.557 0.246 RESID 41 (P): CA 61.528 61.528 62.911 -1.383 RESID 41 (P): CB 31.384 31.384 32.684 -1.300 RESID 42 (V): N 121.846 121.846 119.734 2.112 RESID 42 (V): HA 3.510 3.510 3.799 -0.289 RESID 42 (V): CA 65.888 65.888 63.830 2.058 RESID 42 (V): CB 31.208 31.208 30.979 0.229 RESID 42 (V): H 7.784 7.784 8.658 -0.874 RESID 43 (T): N 109.158 109.158 113.259 -4.101 RESID 43 (T): HA 4.996 4.996 4.165 0.831 RESID 43 (T): CA 59.964 59.964 64.164 -4.200 RESID 43 (T): CB 12.133 12.133 69.111 -56.978 RESID 43 (T): H 8.911 8.911 8.021 0.890 RESID 44 (R): N 120.175 120.175 117.028 3.147 RESID 44 (R): HA 3.936 3.936 4.480 -0.544 RESID 44 (R): CA 60.596 60.596 55.296 5.300 RESID 44 (R): CB 29.617 29.617 30.950 -1.333 RESID 44 (R): H 9.305 9.305 8.329 0.976 RESID 45 (S): N 114.367 114.367 117.093 -2.726 RESID 45 (S): HA 4.118 4.118 4.502 -0.384 RESID 45 (S): CA 62.355 62.355 57.773 4.582 RESID 45 (S): CB 62.355 62.355 62.050 0.305 RESID 45 (S): H 8.192 8.192 7.543 0.649 RESID 46 (D): N 120.511 120.511 126.588 -6.077 RESID 46 (D): HA 4.396 4.396 4.783 -0.387 RESID 46 (D): C 177.220 177.220 175.236 1.984 RESID 46 (D): CA 58.113 58.113 53.502 4.611 RESID 46 (D): CB 43.287 43.287 43.270 0.017 RESID 46 (D): H 7.354 7.354 8.146 -0.792 RESID 47 (A): N 120.606 120.606 123.794 -3.188 RESID 47 (A): HA 3.736 3.736 4.793 -1.057 RESID 47 (A): C 178.603 178.603 176.282 2.321 RESID 47 (A): CA 54.879 54.879 51.541 3.338 RESID 47 (A): CB 19.739 19.739 19.901 -0.162 RESID 47 (A): H 7.838 7.838 8.181 -0.343 RESID 48 (R): N 116.233 116.233 123.529 -7.296 RESID 48 (R): HA 3.796 3.796 4.643 -0.847 RESID 48 (R): C 177.903 177.903 175.407 2.496 RESID 48 (R): CA 61.517 61.517 55.344 6.173 RESID 48 (R): CB 30.351 30.351 32.162 -1.811 RESID 48 (R): H 8.060 8.060 8.165 -0.105 RESID 49 (V): N 119.026 119.026 123.294 -4.268 RESID 49 (V): HA 3.636 3.636 4.419 -0.783 RESID 49 (V): C 177.817 177.817 175.265 2.552 RESID 49 (V): CA 67.018 67.018 60.709 6.309 RESID 49 (V): CB 31.821 31.821 31.641 0.180 RESID 49 (V): H 7.413 7.413 8.298 -0.885 RESID 50 (L): HA 4.113 4.113 4.551 -0.438 RESID 50 (L): C 180.992 180.992 174.900 6.092 RESID 50 (L): CA 58.382 58.382 53.807 4.575 RESID 50 (L): CB 41.668 41.668 41.456 0.212 RESID 51 (I): HA 3.698 3.698 4.331 -0.633 RESID 51 (I): C 178.708 178.708 174.543 4.165 RESID 51 (I): CA 65.868 65.868 61.120 4.748 RESID 51 (I): CB 38.755 38.755 38.907 -0.152 RESID 52 (F): N 123.370 123.370 119.785 3.585 RESID 52 (F): HA 4.174 4.174 4.754 -0.580 RESID 52 (F): C 176.998 176.998 174.721 2.277 RESID 52 (F): CA 62.566 62.566 57.141 5.425 RESID 52 (F): CB 39.295 39.295 41.372 -2.077 RESID 52 (F): H 8.748 8.748 8.274 0.474 RESID 53 (N): N 117.944 117.944 119.745 -1.801 RESID 53 (N): HA 4.478 4.478 4.747 -0.269 RESID 53 (N): C 178.706 178.706 175.470 3.236 RESID 53 (N): CA 56.027 56.027 53.623 2.404 RESID 53 (N): CB 37.883 37.883 39.060 -1.177 RESID 53 (N): H 8.990 8.990 8.639 0.351 RESID 54 (E): N 121.168 121.168 123.027 -1.859 RESID 54 (E): HA 4.123 4.123 4.448 -0.325 RESID 54 (E): C 177.753 177.753 175.818 1.935 RESID 54 (E): CA 59.415 59.415 56.302 3.113 RESID 54 (E): CB 30.146 30.146 29.576 0.570 RESID 54 (E): H 8.177 8.177 8.658 -0.481 RESID 55 (W): N 122.549 122.549 121.575 0.974 RESID 55 (W): HA 4.018 4.018 4.381 -0.363 RESID 55 (W): C 176.647 176.647 175.830 0.817 RESID 55 (W): CA 61.743 61.743 59.364 2.379 RESID 55 (W): CB 27.960 27.960 27.542 0.418 RESID 55 (W): H 8.160 8.160 8.442 -0.282 RESID 56 (E): N 117.397 117.397 119.528 -2.131 RESID 56 (E): HA 2.962 2.962 4.527 -1.565 RESID 56 (E): C 178.417 178.417 174.644 3.773 RESID 56 (E): CA 59.739 59.739 54.454 5.285 RESID 56 (E): CB 29.601 29.601 30.370 -0.769 RESID 56 (E): H 8.558 8.558 8.405 0.153 RESID 57 (E): HA 4.049 4.049 4.555 -0.506 RESID 57 (E): C 179.462 179.462 176.276 3.186 RESID 57 (E): CA 58.264 58.264 56.026 2.239 RESID 57 (E): CB 29.826 29.826 30.377 -0.551 RESID 58 (R): N 120.321 120.321 119.451 0.870 RESID 58 (R): HA 3.922 3.922 4.154 -0.232 RESID 58 (R): C 178.832 178.832 174.904 3.928 RESID 58 (R): CA 58.846 58.846 55.295 3.551 RESID 58 (R): H 8.420 8.420 8.053 0.367 RESID 59 (K): N 118.447 118.447 120.151 -1.704 RESID 59 (K): HA 3.681 3.681 4.587 -0.906 RESID 59 (K): C 176.846 176.846 175.880 0.966 RESID 59 (K): CA 57.540 57.540 56.282 1.258 RESID 59 (K): CB 30.572 30.572 33.214 -2.642 RESID 59 (K): H 8.436 8.436 8.265 0.171 RESID 60 (K): N 117.663 117.663 119.295 -1.632 RESID 60 (K): HA 3.817 3.817 4.538 -0.721 RESID 60 (K): C 177.762 177.762 175.971 1.791 RESID 60 (K): CA 59.207 59.207 55.573 3.634 RESID 60 (K): CB 32.269 32.269 34.068 -1.798 RESID 60 (K): H 6.904 6.904 7.829 -0.925 RESID 61 (S): N 110.383 110.383 115.902 -5.519 RESID 61 (S): HA 4.527 4.527 5.101 -0.574 RESID 61 (S): C 174.006 174.006 172.827 1.179 RESID 61 (S): CA 58.671 58.671 57.313 1.358 RESID 61 (S): CB 64.444 64.444 65.499 -1.055 RESID 61 (S): H 7.381 7.381 8.448 -1.067 RESID 62 (E): N 121.734 121.734 123.371 -1.637 RESID 62 (E): HA 3.681 3.681 4.646 -0.965 RESID 62 (E): C 172.751 172.751 174.608 -1.857 RESID 62 (E): CA 52.861 52.861 55.646 -2.785 RESID 62 (E): CB 30.206 30.206 30.784 -0.578 RESID 62 (E): H 7.625 7.625 9.521 -1.896 RESID 63 (P): HA 4.267 4.267 5.126 -0.859 RESID 63 (P): C 176.541 176.541 176.991 -0.450 RESID 63 (P): CA 64.621 64.621 61.536 3.085 RESID 63 (P): CB 31.452 31.452 35.733 -4.281 RESID 64 (W): N 115.298 115.298 121.106 -5.808 RESID 64 (W): HA 4.645 4.645 4.769 -0.124 RESID 64 (W): C 176.530 176.530 176.536 -0.006 RESID 64 (W): CA 56.604 56.604 57.789 -1.185 RESID 64 (W): CB 28.026 28.026 31.352 -3.326 RESID 64 (W): H 6.837 6.837 8.491 -1.654 RESID 65 (L): N 125.040 125.040 126.433 -1.393 RESID 65 (L): HA 4.149 4.149 4.417 -0.268 RESID 65 (L): C 177.528 177.528 175.515 2.013 RESID 65 (L): CA 56.277 56.277 55.516 0.761 RESID 65 (L): CB 43.152 43.152 42.836 0.316 RESID 65 (L): H 7.252 7.252 8.915 -1.663 RESID 66 (R): N 128.225 128.225 116.811 11.414 RESID 66 (R): HA 4.578 4.578 4.480 0.098 RESID 66 (R): C 175.757 175.757 175.761 -0.004 RESID 66 (R): CA 55.105 55.105 54.590 0.515 RESID 66 (R): CB 31.397 31.397 32.421 -1.024 RESID 66 (R): H 8.892 8.892 7.916 0.976 RESID 67 (L): N 127.896 127.896 120.944 6.952 RESID 67 (L): HA 3.560 3.560 4.084 -0.524 RESID 67 (L): C 175.383 175.383 175.911 -0.528 RESID 67 (L): CA 54.595 54.595 54.423 0.172 RESID 67 (L): H 8.328 8.328 8.361 -0.033 RESID 68 (D): HA 4.719 4.719 4.563 0.156 RESID 68 (D): C 174.373 174.373 175.728 -1.355 RESID 68 (D): CA 52.936 52.936 55.739 -2.803 RESID 68 (D): CB 41.363 41.363 40.852 0.511 RESID 69 (M): N 122.596 122.596 116.700 5.896 RESID 69 (M): HA 4.539 4.539 4.641 -0.102 RESID 69 (M): C 174.798 174.798 175.323 -0.525 RESID 69 (M): CA 53.657 53.657 53.733 -0.076 RESID 69 (M): CB 33.356 33.356 31.649 1.707 RESID 69 (M): H 8.777 8.777 7.974 0.803 RESID 70 (S): N 116.028 116.028 114.563 1.465 RESID 70 (S): HA 4.183 4.183 4.344 -0.161 RESID 70 (S): C 173.995 173.995 175.806 -1.811 RESID 70 (S): CA 58.683 58.683 59.396 -0.713 RESID 70 (S): CB 64.826 64.826 62.767 2.059 RESID 70 (S): H 8.179 8.179 7.661 0.518 RESID 71 (D): N 121.658 121.658 123.912 -2.254 RESID 71 (D): HA 3.788 3.788 4.243 -0.455 RESID 71 (D): C 176.757 176.757 175.564 1.193 RESID 71 (D): CA 57.426 57.426 54.060 3.366 RESID 71 (D): H 8.789 8.789 8.973 -0.184 RESID 72 (K): N 116.258 116.258 120.059 -3.801 RESID 72 (K): HA 3.751 3.751 4.890 -1.139 RESID 72 (K): C 178.882 178.882 174.570 4.312 RESID 72 (K): CA 59.891 59.891 52.856 7.035 RESID 72 (K): CB 32.195 32.195 33.021 -0.826 RESID 72 (K): H 7.876 7.876 8.030 -0.154 RESID 73 (A): HA 3.939 3.939 4.699 -0.760 RESID 73 (A): C 181.112 181.112 177.456 3.656 RESID 73 (A): CA 55.118 55.118 51.304 3.814 RESID 73 (A): CB 17.847 17.847 19.655 -1.808 RESID 74 (I): N 119.583 119.583 116.558 3.025 RESID 74 (I): HA 3.477 3.477 4.404 -0.927 RESID 74 (I): C 177.697 177.697 176.349 1.348 RESID 74 (I): CA 66.112 66.112 61.394 4.718 RESID 74 (I): CB 37.678 37.678 39.195 -1.517 RESID 74 (I): H 8.119 8.119 8.447 -0.328 RESID 75 (F): N 117.768 117.768 116.116 1.652 RESID 75 (F): HA 4.431 4.431 4.863 -0.432 RESID 75 (F): C 177.987 177.987 175.476 2.511 RESID 75 (F): CA 56.968 56.968 55.452 1.516 RESID 75 (F): CB 37.281 37.281 42.224 -4.943 RESID 75 (F): H 8.553 8.553 8.010 0.543 RESID 76 (R): N 117.370 117.370 121.151 -3.781 RESID 76 (R): HA 4.059 4.059 4.016 0.043 RESID 76 (R): C 177.520 177.520 178.335 -0.815 RESID 76 (R): CA 58.690 58.690 59.803 -1.113 RESID 76 (R): CB 30.417 30.417 30.102 0.315 RESID 76 (R): H 7.532 7.532 8.861 -1.329 RESID 77 (R): N 117.482 117.482 119.042 -1.560 RESID 77 (R): HA 3.967 3.967 4.002 -0.035 RESID 77 (R): C 176.168 176.168 178.028 -1.860 RESID 77 (R): CA 57.472 57.472 59.618 -2.146 RESID 77 (R): CB 31.746 31.746 29.817 1.929 RESID 77 (R): H 7.222 7.222 8.286 -1.064 RESID 78 (Y): N 116.126 116.126 121.828 -5.702 RESID 78 (Y): HA 5.333 5.333 4.240 1.093 RESID 78 (Y): C 172.361 172.361 178.092 -5.731 RESID 78 (Y): CB 38.546 38.546 37.966 0.580 RESID 78 (Y): H 8.823 8.823 7.849 0.974 RESID 79 (P): HA 4.441 4.441 3.794 0.647 RESID 79 (P): C 178.491 178.491 178.970 -0.479 RESID 79 (P): CA 64.854 64.854 66.373 -1.519 RESID 79 (P): CB 31.694 31.694 31.078 0.616 RESID 80 (H): N 115.604 115.604 117.558 -1.954 RESID 80 (H): HA 4.549 4.549 4.206 0.343 RESID 80 (H): C 176.202 176.202 177.587 -1.385 RESID 80 (H): CA 58.597 58.597 59.581 -0.984 RESID 80 (H): CB 29.685 29.685 29.836 -0.151 RESID 80 (H): H 8.274 8.274 8.202 0.072 RESID 81 (L): N 120.646 120.646 121.405 -0.759 RESID 81 (L): HA 4.228 4.228 4.037 0.191 RESID 81 (L): C 175.906 175.906 178.887 -2.981 RESID 81 (L): CA 54.105 54.105 59.732 -5.627 RESID 81 (L): CB 41.759 41.759 41.938 -0.179 RESID 81 (L): H 7.609 7.609 8.207 -0.598 RESID 82 (R): N 125.478 125.478 119.653 5.825 RESID 82 (R): C 180.927 180.927 178.635 2.292 RESID 82 (R): H 7.079 7.079 8.400 -1.321 N HA C CA CB H RESID 3 (S): 0.513 ----- ----- ----- ----- -0.105 RESID 4 (P): ----- -0.273 1.351 0.791 -1.325 ----- RESID 5 (L): -5.185 -0.176 2.872 0.521 -1.304 -0.122 RESID 6 (S): -4.199 -0.281 1.371 -0.030 -0.052 -0.055 RESID 7 (S): -0.203 -0.114 1.735 0.368 -1.007 -0.167 RESID 8 (E): -2.097 -0.063 2.507 0.687 -0.839 0.066 RESID 9 (S): -1.366 0.042 2.709 1.150 -1.290 0.225 RESID 10 (E): -0.173 -0.018 0.020 0.443 -1.256 -0.212 RESID 29 (A): 0.973 -0.235 0.528 -0.732 -0.678 0.364 RESID 30 (A): -1.289 -0.683 0.373 0.324 -1.697 0.229 RESID 31 (L): -1.907 0.383 3.001 -1.989 1.558 -0.025 RESID 32 (H): 2.654 -0.339 3.788 ----- ----- 0.224 RESID 33 (A): ----- -0.145 ----- 2.079 1.085 ----- RESID 34 (E): ----- 0.008 ----- -1.639 2.413 ----- RESID 35 (G): -0.342 ----- ----- ----- ----- 0.200 RESID 36 (P): ----- -0.245 2.494 1.570 -0.984 ----- RESID 37 (L): -5.416 -0.420 -0.318 -1.995 -2.773 -0.058 RESID 38 (A): -5.832 -1.144 2.324 1.726 -1.865 -1.031 RESID 39 (G): -2.344 ----- -1.117 0.286 ----- 0.490 RESID 40 (L): -3.418 0.228 -0.932 ----- -2.147 0.328 RESID 41 (P): ----- 0.246 ----- -1.383 -1.300 ----- RESID 42 (V): 2.112 -0.289 ----- 2.058 0.229 -0.874 RESID 43 (T): -4.101 0.831 ----- -4.200 -56.978 0.890 RESID 44 (R): 3.147 -0.544 ----- 5.300 -1.333 0.976 RESID 45 (S): -2.726 -0.384 ----- 4.582 0.305 0.649 RESID 46 (D): -6.077 -0.387 1.984 4.611 0.017 -0.792 RESID 47 (A): -3.188 -1.057 2.321 3.338 -0.162 -0.343 RESID 48 (R): -7.296 -0.847 2.496 6.173 -1.811 -0.105 RESID 49 (V): -4.268 -0.783 2.552 6.309 0.180 -0.885 RESID 50 (L): ----- -0.438 6.092 4.575 0.212 ----- RESID 51 (I): ----- -0.633 4.165 4.748 -0.152 ----- RESID 52 (F): 3.585 -0.580 2.277 5.425 -2.077 0.474 RESID 53 (N): -1.801 -0.269 3.236 2.404 -1.177 0.351 RESID 54 (E): -1.859 -0.325 1.935 3.113 0.570 -0.481 RESID 55 (W): 0.974 -0.363 0.817 2.379 0.418 -0.282 RESID 56 (E): -2.131 -1.565 3.773 5.285 -0.769 0.153 RESID 57 (E): ----- -0.506 3.186 2.239 -0.551 ----- RESID 58 (R): 0.870 -0.232 3.928 3.551 ----- 0.367 RESID 59 (K): -1.704 -0.906 0.966 1.258 -2.642 0.171 RESID 60 (K): -1.632 -0.721 1.791 3.634 -1.798 -0.925 RESID 61 (S): -5.519 -0.574 1.179 1.358 -1.055 -1.067 RESID 62 (E): -1.637 -0.965 -1.857 -2.785 -0.578 -1.896 RESID 63 (P): ----- -0.859 -0.450 3.085 -4.281 ----- RESID 64 (W): -5.808 -0.124 -0.006 -1.185 -3.326 -1.654 RESID 65 (L): -1.393 -0.268 2.013 0.761 0.316 -1.663 RESID 66 (R): 11.414 0.098 -0.004 0.515 -1.024 0.976 RESID 67 (L): 6.952 -0.524 -0.528 0.172 ----- -0.033 RESID 68 (D): ----- 0.156 -1.355 -2.803 0.511 ----- RESID 69 (M): 5.896 -0.102 -0.525 -0.076 1.707 0.803 RESID 70 (S): 1.465 -0.161 -1.811 -0.713 2.059 0.518 RESID 71 (D): -2.254 -0.455 1.193 3.366 ----- -0.184 RESID 72 (K): -3.801 -1.139 4.312 7.035 -0.826 -0.154 RESID 73 (A): ----- -0.760 3.656 3.814 -1.808 ----- RESID 74 (I): 3.025 -0.927 1.348 4.718 -1.517 -0.328 RESID 75 (F): 1.652 -0.432 2.511 1.516 -4.943 0.543 RESID 76 (R): -3.781 0.043 -0.815 -1.113 0.315 -1.329 RESID 77 (R): -1.560 -0.035 -1.860 -2.146 1.929 -1.064 RESID 78 (Y): -5.702 1.093 -5.731 ----- 0.580 0.974 RESID 79 (P): ----- 0.647 -0.479 -1.519 0.616 ----- RESID 80 (H): -1.954 0.343 -1.385 -0.984 -0.151 0.072 RESID 81 (L): -0.759 0.191 -2.981 -5.627 -0.179 -0.598 RESID 82 (R): 5.825 ----- 2.292 ----- ----- -1.321 DATA CS_STAT_INFO N RMS: 3.839 ppm Count: 50 Average Difference: 1.073 +/- 3.723 ppm DATA CS_STAT_INFO HA RMS: 0.574 ppm Count: 62 Average Difference: 0.298 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 2.443 ppm Count: 53 Average Difference: -1.188 +/- 2.155 ppm DATA CS_STAT_INFO CA RMS: 3.056 ppm Count: 57 Average Difference: -1.344 +/- 2.769 ppm DATA CS_STAT_INFO CB RMS: 7.848 ppm Count: 55 Average Difference: 1.722 +/- 7.728 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 50 Average Difference: 0.154 +/- 0.719 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.162 0.280 RESID 2 (P): CA 62.895 62.895 63.168 -0.273 RESID 2 (P): CB 31.958 31.958 31.588 0.370 RESID 3 (S): N 117.584 117.584 114.279 3.305 RESID 3 (S): H 8.434 8.434 8.361 0.073 RESID 4 (P): HA 4.442 4.442 3.949 0.493 RESID 4 (P): C 176.912 176.912 175.315 1.597 RESID 4 (P): CA 63.325 63.325 63.384 -0.059 RESID 4 (P): CB 32.011 32.011 32.050 -0.039 RESID 5 (L): N 121.539 121.539 120.292 1.247 RESID 5 (L): HA 4.344 4.344 4.346 -0.002 RESID 5 (L): C 177.549 177.549 176.643 0.906 RESID 5 (L): CA 55.395 55.395 54.841 0.554 RESID 5 (L): CB 42.317 42.317 42.516 -0.198 RESID 5 (L): H 8.281 8.281 8.079 0.202 RESID 6 (S): N 116.435 116.435 116.960 -0.525 RESID 6 (S): HA 4.464 4.464 4.349 0.115 RESID 6 (S): C 174.630 174.630 175.047 -0.417 RESID 6 (S): CA 58.262 58.262 59.133 -0.871 RESID 6 (S): CB 63.883 63.883 64.119 -0.236 RESID 6 (S): H 8.250 8.250 8.986 -0.736 RESID 7 (S): N 117.774 117.774 111.448 6.326 RESID 7 (S): HA 4.481 4.481 4.723 -0.242 RESID 7 (S): C 174.630 174.630 174.207 0.423 RESID 7 (S): CA 58.511 58.511 58.962 -0.451 RESID 7 (S): CB 63.827 63.827 65.460 -1.633 RESID 7 (S): H 8.392 8.392 8.666 -0.274 RESID 8 (E): N 122.440 122.440 120.167 2.273 RESID 8 (E): HA 4.332 4.332 4.642 -0.310 RESID 8 (E): C 176.591 176.591 174.912 1.679 RESID 8 (E): CA 56.846 56.846 56.120 0.726 RESID 8 (E): CB 30.125 30.125 32.258 -2.133 RESID 8 (E): H 8.458 8.458 8.554 -0.096 RESID 9 (S): N 116.179 116.179 118.230 -2.051 RESID 9 (S): HA 4.449 4.449 4.636 -0.187 RESID 9 (S): C 174.763 174.763 172.783 1.980 RESID 9 (S): CA 58.455 58.455 57.677 0.778 RESID 9 (S): CB 64.002 64.002 66.346 -2.344 RESID 9 (S): H 8.280 8.280 8.272 0.008 RESID 10 (E): N 122.989 122.989 120.729 2.260 RESID 10 (E): HA 4.212 4.212 4.739 -0.527 RESID 10 (E): C 176.344 176.344 174.836 1.508 RESID 10 (E): CA 56.967 56.967 56.709 0.258 RESID 10 (E): CB 30.176 30.176 31.867 -1.691 RESID 10 (E): H 8.488 8.488 8.946 -0.458 RESID 29 (A): N 126.204 126.204 120.793 5.411 RESID 29 (A): HA 4.487 4.487 4.482 0.005 RESID 29 (A): C 176.100 176.100 176.096 0.004 RESID 29 (A): CA 51.192 51.192 51.543 -0.351 RESID 29 (A): CB 20.176 20.176 20.828 -0.652 RESID 29 (A): H 8.570 8.570 8.022 0.548 RESID 30 (A): N 128.202 128.202 123.781 4.421 RESID 30 (A): HA 4.303 4.303 4.497 -0.194 RESID 30 (A): C 176.096 176.096 175.510 0.586 RESID 30 (A): CA 51.956 51.956 51.505 0.451 RESID 30 (A): CB 18.945 18.945 19.851 -0.906 RESID 30 (A): H 8.665 8.665 7.486 1.179 RESID 31 (L): N 120.119 120.119 122.685 -2.566 RESID 31 (L): HA 4.897 4.897 4.614 0.283 RESID 31 (L): C 178.865 178.865 176.534 2.331 RESID 31 (L): CA 52.051 52.051 55.104 -3.053 RESID 31 (L): CB 44.147 44.147 43.469 0.678 RESID 31 (L): H 8.034 8.034 8.367 -0.333 RESID 32 (H): N 122.302 122.302 120.600 1.702 RESID 32 (H): HA 4.186 4.186 4.352 -0.166 RESID 32 (H): C 177.524 177.524 173.981 3.543 RESID 32 (H): H 8.573 8.573 8.346 0.227 RESID 33 (A): HA 4.411 4.411 4.981 -0.570 RESID 33 (A): CA 53.433 53.433 51.602 1.831 RESID 33 (A): CB 20.342 20.342 19.567 0.775 RESID 34 (E): HA 4.684 4.684 4.652 0.032 RESID 34 (E): CA 54.841 54.841 56.492 -1.651 RESID 34 (E): CB 33.102 33.102 30.631 2.471 RESID 35 (G): N 108.193 108.193 108.784 -0.591 RESID 35 (G): H 8.661 8.661 8.438 0.223 RESID 36 (P): HA 4.278 4.278 4.470 -0.192 RESID 36 (P): C 177.885 177.885 176.342 1.543 RESID 36 (P): CA 64.598 64.598 62.808 1.790 RESID 36 (P): CB 31.945 31.945 32.922 -0.977 RESID 37 (L): N 117.378 117.378 118.525 -1.147 RESID 37 (L): HA 4.256 4.256 4.639 -0.383 RESID 37 (L): C 174.928 174.928 175.910 -0.982 RESID 37 (L): CA 52.682 52.682 54.646 -1.964 RESID 37 (L): CB 40.999 40.999 42.678 -1.679 RESID 37 (L): H 8.557 8.557 8.113 0.444 RESID 38 (A): N 120.501 120.501 122.798 -2.297 RESID 38 (A): HA 3.476 3.476 4.699 -1.223 RESID 38 (A): C 178.760 178.760 176.658 2.102 RESID 38 (A): CA 53.756 53.756 51.675 2.081 RESID 38 (A): CB 17.949 17.949 20.467 -2.518 RESID 38 (A): H 7.202 7.202 7.543 -0.341 RESID 39 (G): N 108.963 108.963 111.125 -2.162 RESID 39 (G): C 173.272 173.272 174.232 -0.960 RESID 39 (G): CA 45.183 45.183 44.999 0.184 RESID 39 (G): H 8.942 8.942 8.654 0.288 RESID 40 (L): N 120.080 120.080 122.074 -1.994 RESID 40 (L): HA 4.830 4.830 4.671 0.159 RESID 40 (L): C 174.422 174.422 175.547 -1.125 RESID 40 (L): CB 41.282 41.282 44.002 -2.720 RESID 40 (L): H 8.216 8.216 7.508 0.708 RESID 41 (P): HA 4.803 4.803 4.602 0.201 RESID 41 (P): CA 61.528 61.528 62.864 -1.336 RESID 41 (P): CB 31.384 31.384 31.898 -0.514 RESID 42 (V): N 121.846 121.846 119.377 2.469 RESID 42 (V): HA 3.510 3.510 3.867 -0.357 RESID 42 (V): CA 65.888 65.888 63.722 2.166 RESID 42 (V): CB 31.208 31.208 30.838 0.370 RESID 42 (V): H 7.784 7.784 8.461 -0.677 RESID 43 (T): N 109.158 109.158 112.165 -3.007 RESID 43 (T): HA 4.996 4.996 4.205 0.791 RESID 43 (T): CA 59.964 59.964 63.166 -3.202 RESID 43 (T): CB 12.133 12.133 69.053 -56.920 RESID 43 (T): H 8.911 8.911 8.459 0.452 RESID 44 (R): N 120.175 120.175 118.239 1.936 RESID 44 (R): HA 3.936 3.936 4.481 -0.545 RESID 44 (R): CA 60.596 60.596 55.771 4.825 RESID 44 (R): CB 29.617 29.617 30.927 -1.310 RESID 44 (R): H 9.305 9.305 8.069 1.236 RESID 45 (S): N 114.367 114.367 117.614 -3.247 RESID 45 (S): HA 4.118 4.118 4.675 -0.557 RESID 45 (S): CA 62.355 62.355 57.005 5.350 RESID 45 (S): CB 62.355 62.355 60.295 2.060 RESID 45 (S): H 8.192 8.192 7.716 0.476 RESID 46 (D): N 120.511 120.511 125.767 -5.256 RESID 46 (D): HA 4.396 4.396 4.768 -0.372 RESID 46 (D): C 177.220 177.220 174.253 2.967 RESID 46 (D): CA 58.113 58.113 54.185 3.928 RESID 46 (D): CB 43.287 43.287 42.030 1.257 RESID 46 (D): H 7.354 7.354 7.934 -0.580 RESID 47 (A): N 120.606 120.606 124.223 -3.617 RESID 47 (A): HA 3.736 3.736 4.595 -0.859 RESID 47 (A): C 178.603 178.603 176.790 1.813 RESID 47 (A): CA 54.879 54.879 51.231 3.648 RESID 47 (A): CB 19.739 19.739 20.213 -0.474 RESID 47 (A): H 7.838 7.838 7.655 0.183 RESID 48 (R): N 116.233 116.233 121.809 -5.576 RESID 48 (R): HA 3.796 3.796 4.185 -0.389 RESID 48 (R): C 177.903 177.903 174.562 3.341 RESID 48 (R): CA 61.517 61.517 58.128 3.389 RESID 48 (R): CB 30.351 30.351 29.470 0.881 RESID 48 (R): H 8.060 8.060 9.236 -1.176 RESID 49 (V): N 119.026 119.026 118.434 0.592 RESID 49 (V): HA 3.636 3.636 4.436 -0.800 RESID 49 (V): C 177.817 177.817 174.228 3.589 RESID 49 (V): CA 67.018 67.018 59.970 7.048 RESID 49 (V): CB 31.821 31.821 31.859 -0.038 RESID 49 (V): H 7.413 7.413 7.884 -0.471 RESID 50 (L): HA 4.113 4.113 4.508 -0.395 RESID 50 (L): C 180.992 180.992 174.934 6.058 RESID 50 (L): CA 58.382 58.382 53.806 4.576 RESID 50 (L): CB 41.668 41.668 41.839 -0.171 RESID 51 (I): HA 3.698 3.698 4.308 -0.610 RESID 51 (I): C 178.708 178.708 175.872 2.836 RESID 51 (I): CA 65.868 65.868 61.068 4.800 RESID 51 (I): CB 38.755 38.755 38.768 -0.013 RESID 52 (F): N 123.370 123.370 119.814 3.556 RESID 52 (F): HA 4.174 4.174 4.461 -0.287 RESID 52 (F): C 176.998 176.998 176.178 0.820 RESID 52 (F): CA 62.566 62.566 58.558 4.008 RESID 52 (F): CB 39.295 39.295 39.198 0.097 RESID 52 (F): H 8.748 8.748 8.601 0.147 RESID 53 (N): N 117.944 117.944 118.079 -0.135 RESID 53 (N): HA 4.478 4.478 4.953 -0.475 RESID 53 (N): C 178.706 178.706 173.724 4.982 RESID 53 (N): CA 56.027 56.027 53.062 2.965 RESID 53 (N): CB 37.883 37.883 39.650 -1.767 RESID 53 (N): H 8.990 8.990 8.248 0.742 RESID 54 (E): N 121.168 121.168 118.829 2.339 RESID 54 (E): HA 4.123 4.123 4.822 -0.699 RESID 54 (E): C 177.753 177.753 174.862 2.891 RESID 54 (E): CA 59.415 59.415 56.156 3.259 RESID 54 (E): CB 30.146 30.146 31.892 -1.746 RESID 54 (E): H 8.177 8.177 8.183 -0.006 RESID 55 (W): N 122.549 122.549 121.198 1.351 RESID 55 (W): HA 4.018 4.018 4.414 -0.396 RESID 55 (W): C 176.647 176.647 175.425 1.222 RESID 55 (W): CA 61.743 61.743 59.500 2.243 RESID 55 (W): CB 27.960 27.960 28.145 -0.185 RESID 55 (W): H 8.160 8.160 8.484 -0.324 RESID 56 (E): N 117.397 117.397 118.856 -1.459 RESID 56 (E): HA 2.962 2.962 4.610 -1.648 RESID 56 (E): C 178.417 178.417 174.904 3.513 RESID 56 (E): CA 59.739 59.739 54.770 4.968 RESID 56 (E): CB 29.601 29.601 30.723 -1.122 RESID 56 (E): H 8.558 8.558 8.259 0.299 RESID 57 (E): HA 4.049 4.049 4.552 -0.503 RESID 57 (E): C 179.462 179.462 176.082 3.380 RESID 57 (E): CA 58.264 58.264 56.224 2.040 RESID 57 (E): CB 29.826 29.826 28.145 1.681 RESID 58 (R): N 120.321 120.321 121.689 -1.368 RESID 58 (R): HA 3.922 3.922 4.038 -0.116 RESID 58 (R): C 178.832 178.832 174.517 4.315 RESID 58 (R): CA 58.846 58.846 55.260 3.586 RESID 58 (R): H 8.420 8.420 7.906 0.514 RESID 59 (K): N 118.447 118.447 119.622 -1.175 RESID 59 (K): HA 3.681 3.681 4.787 -1.106 RESID 59 (K): C 176.846 176.846 175.131 1.715 RESID 59 (K): CA 57.540 57.540 56.374 1.166 RESID 59 (K): CB 30.572 30.572 34.149 -3.577 RESID 59 (K): H 8.436 8.436 8.281 0.155 RESID 60 (K): N 117.663 117.663 121.834 -4.171 RESID 60 (K): HA 3.817 3.817 4.827 -1.010 RESID 60 (K): C 177.762 177.762 176.035 1.727 RESID 60 (K): CA 59.207 59.207 55.401 3.807 RESID 60 (K): CB 32.269 32.269 34.566 -2.297 RESID 60 (K): H 6.904 6.904 8.547 -1.643 RESID 61 (S): N 110.383 110.383 115.955 -5.572 RESID 61 (S): HA 4.527 4.527 5.097 -0.570 RESID 61 (S): C 174.006 174.006 172.530 1.476 RESID 61 (S): CA 58.671 58.671 57.683 0.988 RESID 61 (S): CB 64.444 64.444 66.013 -1.569 RESID 61 (S): H 7.381 7.381 8.521 -1.140 RESID 62 (E): N 121.734 121.734 121.659 0.075 RESID 62 (E): HA 3.681 3.681 4.683 -1.002 RESID 62 (E): C 172.751 172.751 174.586 -1.835 RESID 62 (E): CA 52.861 52.861 55.620 -2.759 RESID 62 (E): CB 30.206 30.206 30.761 -0.555 RESID 62 (E): H 7.625 7.625 9.435 -1.810 RESID 63 (P): HA 4.267 4.267 5.166 -0.899 RESID 63 (P): C 176.541 176.541 176.984 -0.443 RESID 63 (P): CA 64.621 64.621 61.542 3.079 RESID 63 (P): CB 31.452 31.452 35.656 -4.204 RESID 64 (W): N 115.298 115.298 120.903 -5.605 RESID 64 (W): HA 4.645 4.645 4.827 -0.182 RESID 64 (W): C 176.530 176.530 176.385 0.145 RESID 64 (W): CA 56.604 56.604 57.478 -0.874 RESID 64 (W): CB 28.026 28.026 31.667 -3.641 RESID 64 (W): H 6.837 6.837 8.483 -1.646 RESID 65 (L): N 125.040 125.040 125.530 -0.490 RESID 65 (L): HA 4.149 4.149 4.450 -0.301 RESID 65 (L): C 177.528 177.528 175.402 2.126 RESID 65 (L): CA 56.277 56.277 55.305 0.972 RESID 65 (L): CB 43.152 43.152 42.908 0.243 RESID 65 (L): H 7.252 7.252 8.894 -1.642 RESID 66 (R): N 128.225 128.225 117.186 11.039 RESID 66 (R): HA 4.578 4.578 4.489 0.089 RESID 66 (R): C 175.757 175.757 175.811 -0.054 RESID 66 (R): CA 55.105 55.105 54.570 0.535 RESID 66 (R): CB 31.397 31.397 32.459 -1.062 RESID 66 (R): H 8.892 8.892 7.899 0.993 RESID 67 (L): N 127.896 127.896 121.208 6.688 RESID 67 (L): HA 3.560 3.560 4.073 -0.513 RESID 67 (L): C 175.383 175.383 175.938 -0.555 RESID 67 (L): CA 54.595 54.595 54.535 0.061 RESID 67 (L): H 8.328 8.328 8.389 -0.061 RESID 68 (D): HA 4.719 4.719 4.594 0.125 RESID 68 (D): C 174.373 174.373 175.907 -1.534 RESID 68 (D): CA 52.936 52.936 55.662 -2.726 RESID 68 (D): CB 41.363 41.363 40.808 0.555 RESID 69 (M): N 122.596 122.596 116.807 5.789 RESID 69 (M): HA 4.539 4.539 4.643 -0.104 RESID 69 (M): C 174.798 174.798 175.502 -0.704 RESID 69 (M): CA 53.657 53.657 54.040 -0.383 RESID 69 (M): CB 33.356 33.356 31.865 1.491 RESID 69 (M): H 8.777 8.777 7.935 0.842 RESID 70 (S): N 116.028 116.028 114.917 1.111 RESID 70 (S): HA 4.183 4.183 4.416 -0.233 RESID 70 (S): C 173.995 173.995 175.610 -1.615 RESID 70 (S): CA 58.683 58.683 59.394 -0.711 RESID 70 (S): CB 64.826 64.826 62.869 1.957 RESID 70 (S): H 8.179 8.179 7.641 0.538 RESID 71 (D): N 121.658 121.658 124.884 -3.226 RESID 71 (D): HA 3.788 3.788 4.340 -0.552 RESID 71 (D): C 176.757 176.757 175.968 0.789 RESID 71 (D): CA 57.426 57.426 54.088 3.338 RESID 71 (D): H 8.789 8.789 8.951 -0.162 RESID 72 (K): N 116.258 116.258 120.204 -3.946 RESID 72 (K): HA 3.751 3.751 4.869 -1.118 RESID 72 (K): C 178.882 178.882 174.587 4.295 RESID 72 (K): CA 59.891 59.891 52.910 6.981 RESID 72 (K): CB 32.195 32.195 32.960 -0.765 RESID 72 (K): H 7.876 7.876 8.050 -0.174 RESID 73 (A): HA 3.939 3.939 4.687 -0.748 RESID 73 (A): C 181.112 181.112 177.273 3.839 RESID 73 (A): CA 55.118 55.118 51.256 3.862 RESID 73 (A): CB 17.847 17.847 19.778 -1.931 RESID 74 (I): N 119.583 119.583 116.184 3.399 RESID 74 (I): HA 3.477 3.477 4.466 -0.989 RESID 74 (I): C 177.697 177.697 176.312 1.385 RESID 74 (I): CA 66.112 66.112 61.156 4.956 RESID 74 (I): CB 37.678 37.678 39.235 -1.557 RESID 74 (I): H 8.119 8.119 8.300 -0.181 RESID 75 (F): N 117.768 117.768 116.459 1.309 RESID 75 (F): HA 4.431 4.431 4.906 -0.475 RESID 75 (F): C 177.987 177.987 175.646 2.341 RESID 75 (F): CA 56.968 56.968 55.433 1.535 RESID 75 (F): CB 37.281 37.281 42.160 -4.879 RESID 75 (F): H 8.553 8.553 7.953 0.600 RESID 76 (R): N 117.370 117.370 121.230 -3.860 RESID 76 (R): HA 4.059 4.059 4.056 0.003 RESID 76 (R): C 177.520 177.520 178.663 -1.143 RESID 76 (R): CA 58.690 58.690 60.112 -1.423 RESID 76 (R): CB 30.417 30.417 29.949 0.468 RESID 76 (R): H 7.532 7.532 8.907 -1.375 RESID 77 (R): N 117.482 117.482 120.539 -3.057 RESID 77 (R): HA 3.967 3.967 4.017 -0.050 RESID 77 (R): C 176.168 176.168 178.276 -2.108 RESID 77 (R): CA 57.472 57.472 59.448 -1.976 RESID 77 (R): CB 31.746 31.746 29.741 2.005 RESID 77 (R): H 7.222 7.222 8.264 -1.042 RESID 78 (Y): N 116.126 116.126 122.395 -6.269 RESID 78 (Y): HA 5.333 5.333 4.254 1.079 RESID 78 (Y): C 172.361 172.361 178.016 -5.655 RESID 78 (Y): CB 38.546 38.546 37.966 0.580 RESID 78 (Y): H 8.823 8.823 7.927 0.896 RESID 79 (P): HA 4.441 4.441 3.959 0.482 RESID 79 (P): C 178.491 178.491 179.686 -1.195 RESID 79 (P): CA 64.854 64.854 66.172 -1.318 RESID 79 (P): CB 31.694 31.694 31.128 0.566 RESID 80 (H): N 115.604 115.604 116.906 -1.302 RESID 80 (H): HA 4.549 4.549 4.247 0.302 RESID 80 (H): C 176.202 176.202 177.885 -1.683 RESID 80 (H): CA 58.597 58.597 59.610 -1.013 RESID 80 (H): CB 29.685 29.685 29.707 -0.022 RESID 80 (H): H 8.274 8.274 8.130 0.144 RESID 81 (L): N 120.646 120.646 122.291 -1.645 RESID 81 (L): HA 4.228 4.228 4.030 0.198 RESID 81 (L): C 175.906 175.906 178.573 -2.667 RESID 81 (L): CA 54.105 54.105 59.496 -5.391 RESID 81 (L): CB 41.759 41.759 41.777 -0.018 RESID 81 (L): H 7.609 7.609 8.301 -0.692 RESID 82 (R): N 125.478 125.478 119.935 5.543 RESID 82 (R): C 180.927 180.927 178.634 2.293 RESID 82 (R): H 7.079 7.079 8.436 -1.357 N HA C CA CB H RESID 3 (S): 3.305 ----- ----- ----- ----- 0.073 RESID 4 (P): ----- 0.493 1.597 -0.059 -0.039 ----- RESID 5 (L): 1.247 -0.002 0.906 0.554 -0.198 0.202 RESID 6 (S): -0.525 0.115 -0.417 -0.871 -0.236 -0.736 RESID 7 (S): 6.326 -0.242 0.423 -0.451 -1.633 -0.274 RESID 8 (E): 2.273 -0.310 1.679 0.726 -2.133 -0.096 RESID 9 (S): -2.051 -0.187 1.980 0.778 -2.344 0.008 RESID 10 (E): 2.260 -0.527 1.508 0.258 -1.691 -0.458 RESID 29 (A): 5.411 0.005 0.004 -0.351 -0.652 0.548 RESID 30 (A): 4.421 -0.194 0.586 0.451 -0.906 1.179 RESID 31 (L): -2.566 0.283 2.331 -3.053 0.678 -0.333 RESID 32 (H): 1.702 -0.166 3.543 ----- ----- 0.227 RESID 33 (A): ----- -0.570 ----- 1.831 0.775 ----- RESID 34 (E): ----- 0.032 ----- -1.651 2.471 ----- RESID 35 (G): -0.591 ----- ----- ----- ----- 0.223 RESID 36 (P): ----- -0.192 1.543 1.790 -0.977 ----- RESID 37 (L): -1.147 -0.383 -0.982 -1.964 -1.679 0.444 RESID 38 (A): -2.297 -1.223 2.102 2.081 -2.518 -0.341 RESID 39 (G): -2.162 ----- -0.960 0.184 ----- 0.288 RESID 40 (L): -1.994 0.159 -1.125 ----- -2.720 0.708 RESID 41 (P): ----- 0.201 ----- -1.336 -0.514 ----- RESID 42 (V): 2.469 -0.357 ----- 2.166 0.370 -0.677 RESID 43 (T): -3.007 0.791 ----- -3.202 -56.920 0.452 RESID 44 (R): 1.936 -0.545 ----- 4.825 -1.310 1.236 RESID 45 (S): -3.247 -0.557 ----- 5.350 2.060 0.476 RESID 46 (D): -5.256 -0.372 2.967 3.928 1.257 -0.580 RESID 47 (A): -3.617 -0.859 1.813 3.648 -0.474 0.183 RESID 48 (R): -5.576 -0.389 3.341 3.389 0.881 -1.176 RESID 49 (V): 0.592 -0.800 3.589 7.048 -0.038 -0.471 RESID 50 (L): ----- -0.395 6.058 4.576 -0.171 ----- RESID 51 (I): ----- -0.610 2.836 4.800 -0.013 ----- RESID 52 (F): 3.556 -0.287 0.820 4.008 0.097 0.147 RESID 53 (N): -0.135 -0.475 4.982 2.965 -1.767 0.742 RESID 54 (E): 2.339 -0.699 2.891 3.259 -1.746 -0.006 RESID 55 (W): 1.351 -0.396 1.222 2.243 -0.185 -0.324 RESID 56 (E): -1.459 -1.648 3.513 4.968 -1.122 0.299 RESID 57 (E): ----- -0.503 3.380 2.040 1.681 ----- RESID 58 (R): -1.368 -0.116 4.315 3.586 ----- 0.514 RESID 59 (K): -1.175 -1.106 1.715 1.166 -3.577 0.155 RESID 60 (K): -4.171 -1.010 1.727 3.807 -2.297 -1.643 RESID 61 (S): -5.572 -0.570 1.476 0.988 -1.569 -1.140 RESID 62 (E): 0.075 -1.002 -1.835 -2.759 -0.555 -1.810 RESID 63 (P): ----- -0.899 -0.443 3.079 -4.204 ----- RESID 64 (W): -5.605 -0.182 0.145 -0.874 -3.641 -1.646 RESID 65 (L): -0.490 -0.301 2.126 0.972 0.243 -1.642 RESID 66 (R): 11.039 0.089 -0.054 0.535 -1.062 0.993 RESID 67 (L): 6.688 -0.513 -0.555 0.061 ----- -0.061 RESID 68 (D): ----- 0.125 -1.534 -2.726 0.555 ----- RESID 69 (M): 5.789 -0.104 -0.704 -0.383 1.491 0.842 RESID 70 (S): 1.111 -0.233 -1.615 -0.711 1.957 0.538 RESID 71 (D): -3.226 -0.552 0.789 3.338 ----- -0.162 RESID 72 (K): -3.946 -1.118 4.295 6.981 -0.765 -0.174 RESID 73 (A): ----- -0.748 3.839 3.862 -1.931 ----- RESID 74 (I): 3.399 -0.989 1.385 4.956 -1.557 -0.181 RESID 75 (F): 1.309 -0.475 2.341 1.535 -4.879 0.600 RESID 76 (R): -3.860 0.003 -1.143 -1.423 0.468 -1.375 RESID 77 (R): -3.057 -0.050 -2.108 -1.976 2.005 -1.042 RESID 78 (Y): -6.269 1.079 -5.655 ----- 0.580 0.896 RESID 79 (P): ----- 0.482 -1.195 -1.318 0.566 ----- RESID 80 (H): -1.302 0.302 -1.683 -1.013 -0.022 0.144 RESID 81 (L): -1.645 0.198 -2.667 -5.391 -0.018 -0.692 RESID 82 (R): 5.543 ----- 2.293 ----- ----- -1.357 DATA CS_STAT_INFO N RMS: 3.708 ppm Count: 50 Average Difference: 0.063 +/- 3.745 ppm DATA CS_STAT_INFO HA RMS: 0.579 ppm Count: 62 Average Difference: 0.288 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 2.446 ppm Count: 53 Average Difference: -1.083 +/- 2.215 ppm DATA CS_STAT_INFO CA RMS: 2.955 ppm Count: 57 Average Difference: -1.245 +/- 2.704 ppm DATA CS_STAT_INFO CB RMS: 7.857 ppm Count: 55 Average Difference: 1.628 +/- 7.758 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 50 Average Difference: 0.126 +/- 0.777 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.283 0.159 RESID 2 (P): CA 62.895 62.895 63.471 -0.576 RESID 2 (P): CB 31.958 31.958 31.890 0.068 RESID 3 (S): N 117.584 117.584 116.534 1.050 RESID 3 (S): H 8.434 8.434 8.300 0.134 RESID 4 (P): HA 4.442 4.442 4.727 -0.285 RESID 4 (P): C 176.912 176.912 175.572 1.340 RESID 4 (P): CA 63.325 63.325 62.453 0.872 RESID 4 (P): CB 32.011 32.011 32.513 -0.501 RESID 5 (L): N 121.539 121.539 121.687 -0.148 RESID 5 (L): HA 4.344 4.344 5.052 -0.708 RESID 5 (L): C 177.549 177.549 174.970 2.579 RESID 5 (L): CA 55.395 55.395 54.179 1.216 RESID 5 (L): CB 42.317 42.317 43.377 -1.060 RESID 5 (L): H 8.281 8.281 8.761 -0.480 RESID 6 (S): N 116.435 116.435 114.454 1.981 RESID 6 (S): HA 4.464 4.464 5.117 -0.653 RESID 6 (S): C 174.630 174.630 172.947 1.683 RESID 6 (S): CA 58.262 58.262 57.305 0.957 RESID 6 (S): CB 63.883 63.883 65.353 -1.470 RESID 6 (S): H 8.250 8.250 9.303 -1.053 RESID 7 (S): N 117.774 117.774 114.168 3.606 RESID 7 (S): HA 4.481 4.481 5.166 -0.685 RESID 7 (S): C 174.630 174.630 172.703 1.927 RESID 7 (S): CA 58.511 58.511 57.289 1.222 RESID 7 (S): CB 63.827 63.827 65.836 -2.009 RESID 7 (S): H 8.392 8.392 9.158 -0.766 RESID 8 (E): N 122.440 122.440 120.741 1.699 RESID 8 (E): HA 4.332 4.332 4.824 -0.492 RESID 8 (E): C 176.591 176.591 174.878 1.713 RESID 8 (E): CA 56.846 56.846 56.010 0.836 RESID 8 (E): CB 30.125 30.125 31.520 -1.395 RESID 8 (E): H 8.458 8.458 9.579 -1.121 RESID 9 (S): N 116.179 116.179 116.471 -0.292 RESID 9 (S): HA 4.449 4.449 4.787 -0.338 RESID 9 (S): C 174.763 174.763 172.196 2.567 RESID 9 (S): CA 58.455 58.455 57.060 1.395 RESID 9 (S): CB 64.002 64.002 65.647 -1.645 RESID 9 (S): H 8.280 8.280 8.296 -0.016 RESID 10 (E): N 122.989 122.989 119.977 3.012 RESID 10 (E): HA 4.212 4.212 4.524 -0.312 RESID 10 (E): C 176.344 176.344 174.852 1.492 RESID 10 (E): CA 56.967 56.967 56.566 0.401 RESID 10 (E): CB 30.176 30.176 31.321 -1.145 RESID 10 (E): H 8.488 8.488 8.575 -0.087 RESID 29 (A): N 126.204 126.204 124.496 1.708 RESID 29 (A): HA 4.487 4.487 4.350 0.137 RESID 29 (A): C 176.100 176.100 176.574 -0.474 RESID 29 (A): CA 51.192 51.192 52.491 -1.299 RESID 29 (A): CB 20.176 20.176 19.951 0.225 RESID 29 (A): H 8.570 8.570 8.367 0.203 RESID 30 (A): N 128.202 128.202 122.845 5.357 RESID 30 (A): HA 4.303 4.303 4.258 0.045 RESID 30 (A): C 176.096 176.096 176.755 -0.659 RESID 30 (A): CA 51.956 51.956 52.531 -0.575 RESID 30 (A): CB 18.945 18.945 19.344 -0.399 RESID 30 (A): H 8.665 8.665 7.754 0.911 RESID 31 (L): N 120.119 120.119 123.081 -2.962 RESID 31 (L): HA 4.897 4.897 4.485 0.412 RESID 31 (L): C 178.865 178.865 176.492 2.373 RESID 31 (L): CA 52.051 52.051 54.838 -2.787 RESID 31 (L): CB 44.147 44.147 42.908 1.239 RESID 31 (L): H 8.034 8.034 8.393 -0.359 RESID 32 (H): N 122.302 122.302 120.081 2.221 RESID 32 (H): HA 4.186 4.186 4.449 -0.263 RESID 32 (H): C 177.524 177.524 174.224 3.300 RESID 32 (H): H 8.573 8.573 7.991 0.582 RESID 33 (A): HA 4.411 4.411 4.475 -0.064 RESID 33 (A): CA 53.433 53.433 51.065 2.368 RESID 33 (A): CB 20.342 20.342 19.232 1.110 RESID 34 (E): HA 4.684 4.684 4.684 -0.000 RESID 34 (E): CA 54.841 54.841 56.385 -1.544 RESID 34 (E): CB 33.102 33.102 30.778 2.324 RESID 35 (G): N 108.193 108.193 109.472 -1.279 RESID 35 (G): H 8.661 8.661 8.261 0.400 RESID 36 (P): HA 4.278 4.278 4.548 -0.270 RESID 36 (P): C 177.885 177.885 176.061 1.824 RESID 36 (P): CA 64.598 64.598 63.315 1.284 RESID 36 (P): CB 31.945 31.945 32.601 -0.656 RESID 37 (L): N 117.378 117.378 121.950 -4.572 RESID 37 (L): HA 4.256 4.256 4.550 -0.294 RESID 37 (L): C 174.928 174.928 176.301 -1.373 RESID 37 (L): CA 52.682 52.682 54.714 -2.031 RESID 37 (L): CB 40.999 40.999 42.646 -1.647 RESID 37 (L): H 8.557 8.557 8.108 0.449 RESID 38 (A): N 120.501 120.501 122.937 -2.436 RESID 38 (A): HA 3.476 3.476 4.368 -0.892 RESID 38 (A): C 178.760 178.760 177.743 1.017 RESID 38 (A): CA 53.756 53.756 52.384 1.372 RESID 38 (A): CB 17.949 17.949 19.718 -1.769 RESID 38 (A): H 7.202 7.202 7.750 -0.548 RESID 39 (G): N 108.963 108.963 111.360 -2.397 RESID 39 (G): C 173.272 173.272 173.599 -0.327 RESID 39 (G): CA 45.183 45.183 45.373 -0.190 RESID 39 (G): H 8.942 8.942 8.680 0.262 RESID 40 (L): N 120.080 120.080 120.654 -0.574 RESID 40 (L): HA 4.830 4.830 4.031 0.799 RESID 40 (L): C 174.422 174.422 175.693 -1.271 RESID 40 (L): CB 41.282 41.282 40.878 0.404 RESID 40 (L): H 8.216 8.216 8.359 -0.143 RESID 41 (P): HA 4.803 4.803 4.489 0.314 RESID 41 (P): CA 61.528 61.528 63.321 -1.793 RESID 41 (P): CB 31.384 31.384 32.422 -1.038 RESID 42 (V): N 121.846 121.846 117.213 4.633 RESID 42 (V): HA 3.510 3.510 3.834 -0.324 RESID 42 (V): CA 65.888 65.888 63.576 2.312 RESID 42 (V): CB 31.208 31.208 31.274 -0.066 RESID 42 (V): H 7.784 7.784 8.478 -0.694 RESID 43 (T): N 109.158 109.158 115.731 -6.573 RESID 43 (T): HA 4.996 4.996 4.303 0.693 RESID 43 (T): CA 59.964 59.964 62.995 -3.031 RESID 43 (T): CB 12.133 12.133 68.387 -56.254 RESID 43 (T): H 8.911 8.911 8.066 0.845 RESID 44 (R): N 120.175 120.175 118.687 1.488 RESID 44 (R): HA 3.936 3.936 3.917 0.019 RESID 44 (R): CA 60.596 60.596 57.024 3.572 RESID 44 (R): CB 29.617 29.617 28.101 1.516 RESID 44 (R): H 9.305 9.305 8.401 0.904 RESID 45 (S): N 114.367 114.367 106.551 7.816 RESID 45 (S): HA 4.118 4.118 4.201 -0.083 RESID 45 (S): CA 62.355 62.355 60.260 2.095 RESID 45 (S): CB 62.355 62.355 62.496 -0.141 RESID 45 (S): H 8.192 8.192 8.102 0.090 RESID 46 (D): N 120.511 120.511 118.278 2.233 RESID 46 (D): HA 4.396 4.396 4.482 -0.086 RESID 46 (D): C 177.220 177.220 176.360 0.860 RESID 46 (D): CA 58.113 58.113 55.808 2.305 RESID 46 (D): CB 43.287 43.287 40.682 2.605 RESID 46 (D): H 7.354 7.354 7.948 -0.594 RESID 47 (A): N 120.606 120.606 120.823 -0.217 RESID 47 (A): HA 3.736 3.736 4.380 -0.644 RESID 47 (A): C 178.603 178.603 177.232 1.371 RESID 47 (A): CA 54.879 54.879 51.931 2.948 RESID 47 (A): CB 19.739 19.739 22.225 -2.486 RESID 47 (A): H 7.838 7.838 7.940 -0.102 RESID 48 (R): N 116.233 116.233 124.118 -7.885 RESID 48 (R): HA 3.796 3.796 4.326 -0.530 RESID 48 (R): C 177.903 177.903 175.421 2.482 RESID 48 (R): CA 61.517 61.517 56.578 4.939 RESID 48 (R): CB 30.351 30.351 29.342 1.009 RESID 48 (R): H 8.060 8.060 8.094 -0.034 RESID 49 (V): N 119.026 119.026 119.573 -0.547 RESID 49 (V): HA 3.636 3.636 4.469 -0.833 RESID 49 (V): C 177.817 177.817 174.155 3.662 RESID 49 (V): CA 67.018 67.018 59.155 7.863 RESID 49 (V): CB 31.821 31.821 31.519 0.302 RESID 49 (V): H 7.413 7.413 7.779 -0.366 RESID 50 (L): HA 4.113 4.113 4.451 -0.338 RESID 50 (L): C 180.992 180.992 175.708 5.284 RESID 50 (L): CA 58.382 58.382 53.552 4.830 RESID 50 (L): CB 41.668 41.668 41.390 0.278 RESID 51 (I): HA 3.698 3.698 4.297 -0.599 RESID 51 (I): C 178.708 178.708 174.465 4.243 RESID 51 (I): CA 65.868 65.868 60.888 4.981 RESID 51 (I): CB 38.755 38.755 36.618 2.136 RESID 52 (F): N 123.370 123.370 119.711 3.659 RESID 52 (F): HA 4.174 4.174 4.900 -0.726 RESID 52 (F): C 176.998 176.998 175.085 1.913 RESID 52 (F): CA 62.566 62.566 56.769 5.797 RESID 52 (F): CB 39.295 39.295 41.647 -2.352 RESID 52 (F): H 8.748 8.748 8.021 0.727 RESID 53 (N): N 117.944 117.944 119.671 -1.727 RESID 53 (N): HA 4.478 4.478 4.783 -0.305 RESID 53 (N): C 178.706 178.706 174.961 3.745 RESID 53 (N): CA 56.027 56.027 53.788 2.239 RESID 53 (N): CB 37.883 37.883 39.373 -1.490 RESID 53 (N): H 8.990 8.990 8.674 0.316 RESID 54 (E): N 121.168 121.168 119.233 1.935 RESID 54 (E): HA 4.123 4.123 4.631 -0.508 RESID 54 (E): C 177.753 177.753 174.648 3.105 RESID 54 (E): CA 59.415 59.415 55.666 3.749 RESID 54 (E): CB 30.146 30.146 31.469 -1.323 RESID 54 (E): H 8.177 8.177 8.054 0.123 RESID 55 (W): N 122.549 122.549 123.612 -1.063 RESID 55 (W): HA 4.018 4.018 5.134 -1.116 RESID 55 (W): C 176.647 176.647 175.583 1.064 RESID 55 (W): CA 61.743 61.743 57.563 4.180 RESID 55 (W): CB 27.960 27.960 29.957 -1.997 RESID 55 (W): H 8.160 8.160 8.713 -0.553 RESID 56 (E): N 117.397 117.397 119.777 -2.380 RESID 56 (E): HA 2.962 2.962 4.625 -1.663 RESID 56 (E): C 178.417 178.417 175.127 3.290 RESID 56 (E): CA 59.739 59.739 54.546 5.193 RESID 56 (E): CB 29.601 29.601 29.629 -0.028 RESID 56 (E): H 8.558 8.558 8.319 0.239 RESID 57 (E): HA 4.049 4.049 4.322 -0.273 RESID 57 (E): C 179.462 179.462 177.112 2.350 RESID 57 (E): CA 58.264 58.264 56.695 1.569 RESID 57 (E): CB 29.826 29.826 30.280 -0.454 RESID 58 (R): N 120.321 120.321 120.639 -0.318 RESID 58 (R): HA 3.922 3.922 4.071 -0.149 RESID 58 (R): C 178.832 178.832 175.350 3.482 RESID 58 (R): CA 58.846 58.846 55.696 3.150 RESID 58 (R): H 8.420 8.420 8.284 0.136 RESID 59 (K): N 118.447 118.447 118.685 -0.238 RESID 59 (K): HA 3.681 3.681 4.793 -1.112 RESID 59 (K): C 176.846 176.846 174.933 1.913 RESID 59 (K): CA 57.540 57.540 55.959 1.581 RESID 59 (K): CB 30.572 30.572 34.821 -4.249 RESID 59 (K): H 8.436 8.436 7.754 0.682 RESID 60 (K): N 117.663 117.663 118.369 -0.706 RESID 60 (K): HA 3.817 3.817 4.834 -1.017 RESID 60 (K): C 177.762 177.762 175.495 2.267 RESID 60 (K): CA 59.207 59.207 55.184 4.023 RESID 60 (K): CB 32.269 32.269 34.068 -1.799 RESID 60 (K): H 6.904 6.904 8.259 -1.355 RESID 61 (S): N 110.383 110.383 114.979 -4.596 RESID 61 (S): HA 4.527 4.527 5.073 -0.546 RESID 61 (S): C 174.006 174.006 173.375 0.631 RESID 61 (S): CA 58.671 58.671 57.188 1.483 RESID 61 (S): CB 64.444 64.444 64.960 -0.516 RESID 61 (S): H 7.381 7.381 8.421 -1.040 RESID 62 (E): N 121.734 121.734 124.437 -2.703 RESID 62 (E): HA 3.681 3.681 4.691 -1.010 RESID 62 (E): C 172.751 172.751 174.793 -2.042 RESID 62 (E): CA 52.861 52.861 55.420 -2.559 RESID 62 (E): CB 30.206 30.206 30.721 -0.515 RESID 62 (E): H 7.625 7.625 9.386 -1.761 RESID 63 (P): HA 4.267 4.267 5.122 -0.855 RESID 63 (P): C 176.541 176.541 177.084 -0.543 RESID 63 (P): CA 64.621 64.621 61.049 3.572 RESID 63 (P): CB 31.452 31.452 35.489 -4.037 RESID 64 (W): N 115.298 115.298 120.955 -5.657 RESID 64 (W): HA 4.645 4.645 4.735 -0.090 RESID 64 (W): C 176.530 176.530 176.692 -0.162 RESID 64 (W): CA 56.604 56.604 57.904 -1.300 RESID 64 (W): CB 28.026 28.026 31.320 -3.294 RESID 64 (W): H 6.837 6.837 8.577 -1.740 RESID 65 (L): N 125.040 125.040 126.446 -1.406 RESID 65 (L): HA 4.149 4.149 4.411 -0.262 RESID 65 (L): C 177.528 177.528 175.524 2.004 RESID 65 (L): CA 56.277 56.277 55.517 0.760 RESID 65 (L): CB 43.152 43.152 42.799 0.353 RESID 65 (L): H 7.252 7.252 8.896 -1.644 RESID 66 (R): N 128.225 128.225 116.793 11.432 RESID 66 (R): HA 4.578 4.578 4.478 0.100 RESID 66 (R): C 175.757 175.757 175.753 0.004 RESID 66 (R): CA 55.105 55.105 54.591 0.514 RESID 66 (R): CB 31.397 31.397 32.404 -1.007 RESID 66 (R): H 8.892 8.892 7.914 0.978 RESID 67 (L): N 127.896 127.896 120.913 6.983 RESID 67 (L): HA 3.560 3.560 4.084 -0.524 RESID 67 (L): C 175.383 175.383 175.912 -0.529 RESID 67 (L): CA 54.595 54.595 54.419 0.176 RESID 67 (L): H 8.328 8.328 8.360 -0.032 RESID 68 (D): HA 4.719 4.719 4.564 0.155 RESID 68 (D): C 174.373 174.373 175.723 -1.350 RESID 68 (D): CA 52.936 52.936 55.736 -2.800 RESID 68 (D): CB 41.363 41.363 40.853 0.510 RESID 69 (M): N 122.596 122.596 116.714 5.882 RESID 69 (M): HA 4.539 4.539 4.637 -0.098 RESID 69 (M): C 174.798 174.798 175.335 -0.537 RESID 69 (M): CA 53.657 53.657 53.708 -0.051 RESID 69 (M): CB 33.356 33.356 31.606 1.750 RESID 69 (M): H 8.777 8.777 7.969 0.808 RESID 70 (S): N 116.028 116.028 114.562 1.466 RESID 70 (S): HA 4.183 4.183 4.325 -0.142 RESID 70 (S): C 173.995 173.995 175.800 -1.805 RESID 70 (S): CA 58.683 58.683 59.427 -0.744 RESID 70 (S): CB 64.826 64.826 62.791 2.035 RESID 70 (S): H 8.179 8.179 7.747 0.432 RESID 71 (D): N 121.658 121.658 123.937 -2.279 RESID 71 (D): HA 3.788 3.788 4.239 -0.451 RESID 71 (D): C 176.757 176.757 175.675 1.082 RESID 71 (D): CA 57.426 57.426 54.073 3.353 RESID 71 (D): H 8.789 8.789 8.989 -0.200 RESID 72 (K): N 116.258 116.258 120.182 -3.924 RESID 72 (K): HA 3.751 3.751 4.869 -1.118 RESID 72 (K): C 178.882 178.882 174.543 4.339 RESID 72 (K): CA 59.891 59.891 52.932 6.959 RESID 72 (K): CB 32.195 32.195 32.780 -0.585 RESID 72 (K): H 7.876 7.876 8.049 -0.173 RESID 73 (A): HA 3.939 3.939 4.780 -0.841 RESID 73 (A): C 181.112 181.112 177.391 3.721 RESID 73 (A): CA 55.118 55.118 51.019 4.099 RESID 73 (A): CB 17.847 17.847 19.798 -1.951 RESID 74 (I): N 119.583 119.583 118.249 1.334 RESID 74 (I): HA 3.477 3.477 4.246 -0.769 RESID 74 (I): C 177.697 177.697 176.802 0.895 RESID 74 (I): CA 66.112 66.112 62.035 4.077 RESID 74 (I): CB 37.678 37.678 38.621 -0.943 RESID 74 (I): H 8.119 8.119 8.193 -0.074 RESID 75 (F): N 117.768 117.768 116.788 0.980 RESID 75 (F): HA 4.431 4.431 4.825 -0.394 RESID 75 (F): C 177.987 177.987 175.890 2.097 RESID 75 (F): CA 56.968 56.968 55.815 1.153 RESID 75 (F): CB 37.281 37.281 41.788 -4.507 RESID 75 (F): H 8.553 8.553 8.046 0.507 RESID 76 (R): N 117.370 117.370 120.915 -3.545 RESID 76 (R): HA 4.059 4.059 3.998 0.061 RESID 76 (R): C 177.520 177.520 178.184 -0.664 RESID 76 (R): CA 58.690 58.690 59.881 -1.191 RESID 76 (R): CB 30.417 30.417 29.839 0.578 RESID 76 (R): H 7.532 7.532 8.852 -1.320 RESID 77 (R): N 117.482 117.482 121.314 -3.832 RESID 77 (R): HA 3.967 3.967 4.047 -0.080 RESID 77 (R): C 176.168 176.168 178.138 -1.970 RESID 77 (R): CA 57.472 57.472 59.321 -1.849 RESID 77 (R): CB 31.746 31.746 29.688 2.058 RESID 77 (R): H 7.222 7.222 7.936 -0.714 RESID 78 (Y): N 116.126 116.126 122.504 -6.378 RESID 78 (Y): HA 5.333 5.333 4.274 1.059 RESID 78 (Y): C 172.361 172.361 178.023 -5.662 RESID 78 (Y): CB 38.546 38.546 37.988 0.558 RESID 78 (Y): H 8.823 8.823 7.827 0.996 RESID 79 (P): HA 4.441 4.441 3.940 0.501 RESID 79 (P): C 178.491 178.491 179.567 -1.076 RESID 79 (P): CA 64.854 64.854 66.195 -1.341 RESID 79 (P): CB 31.694 31.694 31.130 0.564 RESID 80 (H): N 115.604 115.604 116.991 -1.387 RESID 80 (H): HA 4.549 4.549 4.225 0.324 RESID 80 (H): C 176.202 176.202 177.890 -1.688 RESID 80 (H): CA 58.597 58.597 59.654 -1.056 RESID 80 (H): CB 29.685 29.685 29.702 -0.017 RESID 80 (H): H 8.274 8.274 8.097 0.177 RESID 81 (L): N 120.646 120.646 122.143 -1.497 RESID 81 (L): HA 4.228 4.228 3.984 0.244 RESID 81 (L): C 175.906 175.906 178.444 -2.538 RESID 81 (L): CA 54.105 54.105 59.628 -5.523 RESID 81 (L): CB 41.759 41.759 41.774 -0.015 RESID 81 (L): H 7.609 7.609 8.353 -0.744 RESID 82 (R): N 125.478 125.478 119.809 5.669 RESID 82 (R): C 180.927 180.927 178.638 2.289 RESID 82 (R): H 7.079 7.079 8.275 -1.196 N HA C CA CB H RESID 3 (S): 1.050 ----- ----- ----- ----- 0.134 RESID 4 (P): ----- -0.285 1.340 0.872 -0.501 ----- RESID 5 (L): -0.148 -0.708 2.579 1.216 -1.060 -0.480 RESID 6 (S): 1.981 -0.653 1.683 0.957 -1.470 -1.053 RESID 7 (S): 3.606 -0.685 1.927 1.222 -2.009 -0.766 RESID 8 (E): 1.699 -0.492 1.713 0.836 -1.395 -1.121 RESID 9 (S): -0.292 -0.338 2.567 1.395 -1.645 -0.016 RESID 10 (E): 3.012 -0.312 1.492 0.401 -1.145 -0.087 RESID 29 (A): 1.708 0.137 -0.474 -1.299 0.225 0.203 RESID 30 (A): 5.357 0.045 -0.659 -0.575 -0.399 0.911 RESID 31 (L): -2.962 0.412 2.373 -2.787 1.239 -0.359 RESID 32 (H): 2.221 -0.263 3.300 ----- ----- 0.582 RESID 33 (A): ----- -0.064 ----- 2.368 1.110 ----- RESID 34 (E): ----- -0.000 ----- -1.544 2.324 ----- RESID 35 (G): -1.279 ----- ----- ----- ----- 0.400 RESID 36 (P): ----- -0.270 1.824 1.284 -0.656 ----- RESID 37 (L): -4.572 -0.294 -1.373 -2.031 -1.647 0.449 RESID 38 (A): -2.436 -0.892 1.017 1.372 -1.769 -0.548 RESID 39 (G): -2.397 ----- -0.327 -0.190 ----- 0.262 RESID 40 (L): -0.574 0.799 -1.271 ----- 0.404 -0.143 RESID 41 (P): ----- 0.314 ----- -1.793 -1.038 ----- RESID 42 (V): 4.633 -0.324 ----- 2.312 -0.066 -0.694 RESID 43 (T): -6.573 0.693 ----- -3.031 -56.254 0.845 RESID 44 (R): 1.488 0.019 ----- 3.572 1.516 0.904 RESID 45 (S): 7.816 -0.083 ----- 2.095 -0.141 0.090 RESID 46 (D): 2.233 -0.086 0.860 2.305 2.605 -0.594 RESID 47 (A): -0.217 -0.644 1.371 2.948 -2.486 -0.102 RESID 48 (R): -7.885 -0.530 2.482 4.939 1.009 -0.034 RESID 49 (V): -0.547 -0.833 3.662 7.863 0.302 -0.366 RESID 50 (L): ----- -0.338 5.284 4.830 0.278 ----- RESID 51 (I): ----- -0.599 4.243 4.981 2.136 ----- RESID 52 (F): 3.659 -0.726 1.913 5.797 -2.352 0.727 RESID 53 (N): -1.727 -0.305 3.745 2.239 -1.490 0.316 RESID 54 (E): 1.935 -0.508 3.105 3.749 -1.323 0.123 RESID 55 (W): -1.063 -1.116 1.064 4.180 -1.997 -0.553 RESID 56 (E): -2.380 -1.663 3.290 5.193 -0.028 0.239 RESID 57 (E): ----- -0.273 2.350 1.569 -0.454 ----- RESID 58 (R): -0.318 -0.149 3.482 3.150 ----- 0.136 RESID 59 (K): -0.238 -1.112 1.913 1.581 -4.249 0.682 RESID 60 (K): -0.706 -1.017 2.267 4.023 -1.799 -1.355 RESID 61 (S): -4.596 -0.546 0.631 1.483 -0.516 -1.040 RESID 62 (E): -2.703 -1.010 -2.042 -2.559 -0.515 -1.761 RESID 63 (P): ----- -0.855 -0.543 3.572 -4.037 ----- RESID 64 (W): -5.657 -0.090 -0.162 -1.300 -3.294 -1.740 RESID 65 (L): -1.406 -0.262 2.004 0.760 0.353 -1.644 RESID 66 (R): 11.432 0.100 0.004 0.514 -1.007 0.978 RESID 67 (L): 6.983 -0.524 -0.529 0.176 ----- -0.032 RESID 68 (D): ----- 0.155 -1.350 -2.800 0.510 ----- RESID 69 (M): 5.882 -0.098 -0.537 -0.051 1.750 0.808 RESID 70 (S): 1.466 -0.142 -1.805 -0.744 2.035 0.432 RESID 71 (D): -2.279 -0.451 1.082 3.353 ----- -0.200 RESID 72 (K): -3.924 -1.118 4.339 6.959 -0.585 -0.173 RESID 73 (A): ----- -0.841 3.721 4.099 -1.951 ----- RESID 74 (I): 1.334 -0.769 0.895 4.077 -0.943 -0.074 RESID 75 (F): 0.980 -0.394 2.097 1.153 -4.507 0.507 RESID 76 (R): -3.545 0.061 -0.664 -1.191 0.578 -1.320 RESID 77 (R): -3.832 -0.080 -1.970 -1.849 2.058 -0.714 RESID 78 (Y): -6.378 1.059 -5.662 ----- 0.558 0.996 RESID 79 (P): ----- 0.501 -1.076 -1.341 0.564 ----- RESID 80 (H): -1.387 0.324 -1.688 -1.056 -0.017 0.177 RESID 81 (L): -1.497 0.244 -2.538 -5.523 -0.015 -0.744 RESID 82 (R): 5.669 ----- 2.289 ----- ----- -1.196 DATA CS_STAT_INFO N RMS: 3.845 ppm Count: 50 Average Difference: -0.053 +/- 3.884 ppm DATA CS_STAT_INFO HA RMS: 0.584 ppm Count: 62 Average Difference: 0.275 +/- 0.520 ppm DATA CS_STAT_INFO C RMS: 2.345 ppm Count: 53 Average Difference: -1.042 +/- 2.121 ppm DATA CS_STAT_INFO CA RMS: 2.991 ppm Count: 57 Average Difference: -1.283 +/- 2.725 ppm DATA CS_STAT_INFO CB RMS: 7.766 ppm Count: 55 Average Difference: 1.512 +/- 7.687 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 50 Average Difference: 0.160 +/- 0.745 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.788 -0.346 RESID 2 (P): CA 62.895 62.895 63.511 -0.616 RESID 2 (P): CB 31.958 31.958 32.978 -1.020 RESID 3 (S): N 117.584 117.584 117.375 0.209 RESID 3 (S): H 8.434 8.434 8.405 0.029 RESID 4 (P): HA 4.442 4.442 4.343 0.099 RESID 4 (P): C 176.912 176.912 175.783 1.129 RESID 4 (P): CA 63.325 63.325 62.716 0.609 RESID 4 (P): CB 32.011 32.011 31.862 0.149 RESID 5 (L): N 121.539 121.539 123.028 -1.489 RESID 5 (L): HA 4.344 4.344 4.688 -0.344 RESID 5 (L): C 177.549 177.549 176.281 1.268 RESID 5 (L): CA 55.395 55.395 55.038 0.358 RESID 5 (L): CB 42.317 42.317 42.692 -0.375 RESID 5 (L): H 8.281 8.281 7.834 0.447 RESID 6 (S): N 116.435 116.435 115.581 0.854 RESID 6 (S): HA 4.464 4.464 4.777 -0.313 RESID 6 (S): C 174.630 174.630 172.779 1.851 RESID 6 (S): CA 58.262 58.262 57.654 0.608 RESID 6 (S): CB 63.883 63.883 64.748 -0.865 RESID 6 (S): H 8.250 8.250 8.513 -0.263 RESID 7 (S): N 117.774 117.774 117.945 -0.171 RESID 7 (S): HA 4.481 4.481 4.521 -0.040 RESID 7 (S): C 174.630 174.630 173.143 1.487 RESID 7 (S): CA 58.511 58.511 57.783 0.728 RESID 7 (S): CB 63.827 63.827 65.460 -1.633 RESID 7 (S): H 8.392 8.392 8.905 -0.513 RESID 8 (E): N 122.440 122.440 119.750 2.690 RESID 8 (E): HA 4.332 4.332 4.765 -0.433 RESID 8 (E): C 176.591 176.591 175.138 1.453 RESID 8 (E): CA 56.846 56.846 56.460 0.386 RESID 8 (E): CB 30.125 30.125 30.244 -0.119 RESID 8 (E): H 8.458 8.458 8.308 0.150 RESID 9 (S): N 116.179 116.179 119.050 -2.871 RESID 9 (S): HA 4.449 4.449 4.732 -0.283 RESID 9 (S): C 174.763 174.763 173.381 1.382 RESID 9 (S): CA 58.455 58.455 58.215 0.240 RESID 9 (S): CB 64.002 64.002 64.532 -0.530 RESID 9 (S): H 8.280 8.280 8.702 -0.422 RESID 10 (E): N 122.989 122.989 125.783 -2.794 RESID 10 (E): HA 4.212 4.212 4.514 -0.302 RESID 10 (E): C 176.344 176.344 176.680 -0.336 RESID 10 (E): CA 56.967 56.967 56.161 0.806 RESID 10 (E): CB 30.176 30.176 31.493 -1.317 RESID 10 (E): H 8.488 8.488 8.914 -0.426 RESID 29 (A): N 126.204 126.204 123.588 2.616 RESID 29 (A): HA 4.487 4.487 4.692 -0.205 RESID 29 (A): C 176.100 176.100 175.481 0.619 RESID 29 (A): CA 51.192 51.192 51.492 -0.300 RESID 29 (A): CB 20.176 20.176 21.005 -0.829 RESID 29 (A): H 8.570 8.570 8.281 0.289 RESID 30 (A): N 128.202 128.202 128.532 -0.330 RESID 30 (A): HA 4.303 4.303 5.041 -0.738 RESID 30 (A): C 176.096 176.096 175.882 0.214 RESID 30 (A): CA 51.956 51.956 51.318 0.638 RESID 30 (A): CB 18.945 18.945 21.316 -2.371 RESID 30 (A): H 8.665 8.665 8.381 0.284 RESID 31 (L): N 120.119 120.119 120.494 -0.375 RESID 31 (L): HA 4.897 4.897 4.514 0.383 RESID 31 (L): C 178.865 178.865 175.995 2.870 RESID 31 (L): CA 52.051 52.051 54.493 -2.442 RESID 31 (L): CB 44.147 44.147 42.511 1.635 RESID 31 (L): H 8.034 8.034 8.044 -0.010 RESID 32 (H): N 122.302 122.302 119.831 2.471 RESID 32 (H): HA 4.186 4.186 4.490 -0.304 RESID 32 (H): C 177.524 177.524 173.711 3.813 RESID 32 (H): H 8.573 8.573 8.364 0.209 RESID 33 (A): HA 4.411 4.411 4.514 -0.103 RESID 33 (A): CA 53.433 53.433 51.278 2.155 RESID 33 (A): CB 20.342 20.342 19.720 0.622 RESID 34 (E): HA 4.684 4.684 4.437 0.247 RESID 34 (E): CA 54.841 54.841 56.480 -1.639 RESID 34 (E): CB 33.102 33.102 30.413 2.689 RESID 35 (G): N 108.193 108.193 111.421 -3.228 RESID 35 (G): H 8.661 8.661 8.374 0.287 RESID 36 (P): HA 4.278 4.278 4.618 -0.340 RESID 36 (P): C 177.885 177.885 176.722 1.163 RESID 36 (P): CA 64.598 64.598 62.873 1.725 RESID 36 (P): CB 31.945 31.945 32.633 -0.688 RESID 37 (L): N 117.378 117.378 120.828 -3.450 RESID 37 (L): HA 4.256 4.256 4.332 -0.076 RESID 37 (L): C 174.928 174.928 177.421 -2.493 RESID 37 (L): CA 52.682 52.682 56.283 -3.601 RESID 37 (L): CB 40.999 40.999 41.589 -0.590 RESID 37 (L): H 8.557 8.557 8.333 0.224 RESID 38 (A): N 120.501 120.501 119.394 1.107 RESID 38 (A): HA 3.476 3.476 4.428 -0.952 RESID 38 (A): C 178.760 178.760 176.531 2.229 RESID 38 (A): CA 53.756 53.756 51.449 2.307 RESID 38 (A): CB 17.949 17.949 19.933 -1.984 RESID 38 (A): H 7.202 7.202 7.411 -0.209 RESID 39 (G): N 108.963 108.963 109.216 -0.253 RESID 39 (G): C 173.272 173.272 173.884 -0.612 RESID 39 (G): CA 45.183 45.183 45.408 -0.225 RESID 39 (G): H 8.942 8.942 8.425 0.517 RESID 40 (L): N 120.080 120.080 123.519 -3.439 RESID 40 (L): HA 4.830 4.830 4.358 0.472 RESID 40 (L): C 174.422 174.422 176.063 -1.641 RESID 40 (L): CB 41.282 41.282 41.892 -0.610 RESID 40 (L): H 8.216 8.216 8.258 -0.042 RESID 41 (P): HA 4.803 4.803 4.538 0.265 RESID 41 (P): CA 61.528 61.528 63.413 -1.885 RESID 41 (P): CB 31.384 31.384 31.779 -0.394 RESID 42 (V): N 121.846 121.846 118.439 3.407 RESID 42 (V): HA 3.510 3.510 4.318 -0.808 RESID 42 (V): CA 65.888 65.888 62.109 3.779 RESID 42 (V): CB 31.208 31.208 32.000 -0.792 RESID 42 (V): H 7.784 7.784 7.931 -0.147 RESID 43 (T): N 109.158 109.158 116.286 -7.128 RESID 43 (T): HA 4.996 4.996 4.223 0.773 RESID 43 (T): CA 59.964 59.964 63.535 -3.571 RESID 43 (T): CB 12.133 12.133 69.156 -57.023 RESID 43 (T): H 8.911 8.911 8.300 0.611 RESID 44 (R): N 120.175 120.175 116.082 4.093 RESID 44 (R): HA 3.936 3.936 4.353 -0.417 RESID 44 (R): CA 60.596 60.596 55.800 4.796 RESID 44 (R): CB 29.617 29.617 30.689 -1.072 RESID 44 (R): H 9.305 9.305 8.149 1.156 RESID 45 (S): N 114.367 114.367 117.999 -3.632 RESID 45 (S): HA 4.118 4.118 4.547 -0.429 RESID 45 (S): CA 62.355 62.355 57.855 4.500 RESID 45 (S): CB 62.355 62.355 64.475 -2.120 RESID 45 (S): H 8.192 8.192 7.547 0.645 RESID 46 (D): N 120.511 120.511 126.522 -6.011 RESID 46 (D): HA 4.396 4.396 4.627 -0.231 RESID 46 (D): C 177.220 177.220 174.460 2.760 RESID 46 (D): CA 58.113 58.113 53.444 4.669 RESID 46 (D): CB 43.287 43.287 42.166 1.121 RESID 46 (D): H 7.354 7.354 8.292 -0.938 RESID 47 (A): N 120.606 120.606 121.477 -0.871 RESID 47 (A): HA 3.736 3.736 4.382 -0.646 RESID 47 (A): C 178.603 178.603 177.554 1.049 RESID 47 (A): CA 54.879 54.879 52.528 2.351 RESID 47 (A): CB 19.739 19.739 19.908 -0.169 RESID 47 (A): H 7.838 7.838 8.370 -0.531 RESID 48 (R): N 116.233 116.233 120.245 -4.012 RESID 48 (R): HA 3.796 3.796 4.529 -0.733 RESID 48 (R): C 177.903 177.903 176.053 1.850 RESID 48 (R): CA 61.517 61.517 56.948 4.569 RESID 48 (R): CB 30.351 30.351 31.424 -1.073 RESID 48 (R): H 8.060 8.060 8.528 -0.468 RESID 49 (V): N 119.026 119.026 118.522 0.504 RESID 49 (V): HA 3.636 3.636 4.525 -0.889 RESID 49 (V): C 177.817 177.817 174.090 3.727 RESID 49 (V): CA 67.018 67.018 59.601 7.417 RESID 49 (V): CB 31.821 31.821 31.344 0.477 RESID 49 (V): H 7.413 7.413 7.731 -0.318 RESID 50 (L): HA 4.113 4.113 4.379 -0.266 RESID 50 (L): C 180.992 180.992 175.079 5.913 RESID 50 (L): CA 58.382 58.382 53.490 4.892 RESID 50 (L): CB 41.668 41.668 41.571 0.097 RESID 51 (I): HA 3.698 3.698 4.311 -0.613 RESID 51 (I): C 178.708 178.708 175.018 3.690 RESID 51 (I): CA 65.868 65.868 61.403 4.465 RESID 51 (I): CB 38.755 38.755 37.834 0.921 RESID 52 (F): N 123.370 123.370 121.857 1.513 RESID 52 (F): HA 4.174 4.174 4.612 -0.438 RESID 52 (F): C 176.998 176.998 175.383 1.615 RESID 52 (F): CA 62.566 62.566 57.981 4.585 RESID 52 (F): CB 39.295 39.295 39.209 0.086 RESID 52 (F): H 8.748 8.748 8.695 0.053 RESID 53 (N): N 117.944 117.944 119.325 -1.381 RESID 53 (N): HA 4.478 4.478 4.921 -0.443 RESID 53 (N): C 178.706 178.706 173.855 4.851 RESID 53 (N): CA 56.027 56.027 53.127 2.900 RESID 53 (N): CB 37.883 37.883 39.168 -1.285 RESID 53 (N): H 8.990 8.990 8.148 0.842 RESID 54 (E): N 121.168 121.168 120.367 0.801 RESID 54 (E): HA 4.123 4.123 4.636 -0.513 RESID 54 (E): C 177.753 177.753 175.230 2.523 RESID 54 (E): CA 59.415 59.415 56.061 3.354 RESID 54 (E): CB 30.146 30.146 30.526 -0.380 RESID 54 (E): H 8.177 8.177 8.171 0.006 RESID 55 (W): N 122.549 122.549 125.289 -2.740 RESID 55 (W): HA 4.018 4.018 4.852 -0.834 RESID 55 (W): C 176.647 176.647 176.007 0.640 RESID 55 (W): CA 61.743 61.743 57.859 3.884 RESID 55 (W): CB 27.960 27.960 30.384 -2.425 RESID 55 (W): H 8.160 8.160 8.395 -0.235 RESID 56 (E): N 117.397 117.397 121.062 -3.665 RESID 56 (E): HA 2.962 2.962 4.669 -1.707 RESID 56 (E): C 178.417 178.417 174.135 4.282 RESID 56 (E): CA 59.739 59.739 55.409 4.330 RESID 56 (E): CB 29.601 29.601 30.509 -0.908 RESID 56 (E): H 8.558 8.558 8.153 0.405 RESID 57 (E): HA 4.049 4.049 4.561 -0.512 RESID 57 (E): C 179.462 179.462 176.367 3.095 RESID 57 (E): CA 58.264 58.264 56.005 2.259 RESID 57 (E): CB 29.826 29.826 28.509 1.317 RESID 58 (R): N 120.321 120.321 122.155 -1.834 RESID 58 (R): HA 3.922 3.922 4.012 -0.090 RESID 58 (R): C 178.832 178.832 174.055 4.777 RESID 58 (R): CA 58.846 58.846 55.401 3.445 RESID 58 (R): H 8.420 8.420 7.991 0.429 RESID 59 (K): N 118.447 118.447 119.523 -1.076 RESID 59 (K): HA 3.681 3.681 4.634 -0.953 RESID 59 (K): C 176.846 176.846 174.727 2.119 RESID 59 (K): CA 57.540 57.540 56.298 1.242 RESID 59 (K): CB 30.572 30.572 34.525 -3.953 RESID 59 (K): H 8.436 8.436 8.208 0.228 RESID 60 (K): N 117.663 117.663 121.455 -3.792 RESID 60 (K): HA 3.817 3.817 4.809 -0.992 RESID 60 (K): C 177.762 177.762 176.006 1.756 RESID 60 (K): CA 59.207 59.207 55.317 3.890 RESID 60 (K): CB 32.269 32.269 35.159 -2.890 RESID 60 (K): H 6.904 6.904 8.531 -1.627 RESID 61 (S): N 110.383 110.383 116.761 -6.378 RESID 61 (S): HA 4.527 4.527 5.096 -0.569 RESID 61 (S): C 174.006 174.006 172.859 1.147 RESID 61 (S): CA 58.671 58.671 57.199 1.472 RESID 61 (S): CB 64.444 64.444 65.555 -1.111 RESID 61 (S): H 7.381 7.381 8.497 -1.116 RESID 62 (E): N 121.734 121.734 124.218 -2.484 RESID 62 (E): HA 3.681 3.681 4.707 -1.026 RESID 62 (E): C 172.751 172.751 174.804 -2.053 RESID 62 (E): CA 52.861 52.861 55.439 -2.578 RESID 62 (E): CB 30.206 30.206 30.674 -0.468 RESID 62 (E): H 7.625 7.625 9.382 -1.757 RESID 63 (P): HA 4.267 4.267 5.140 -0.873 RESID 63 (P): C 176.541 176.541 177.082 -0.541 RESID 63 (P): CA 64.621 64.621 61.060 3.561 RESID 63 (P): CB 31.452 31.452 35.492 -4.040 RESID 64 (W): N 115.298 115.298 120.881 -5.583 RESID 64 (W): HA 4.645 4.645 4.744 -0.099 RESID 64 (W): C 176.530 176.530 176.639 -0.109 RESID 64 (W): CA 56.604 56.604 57.833 -1.229 RESID 64 (W): CB 28.026 28.026 31.389 -3.362 RESID 64 (W): H 6.837 6.837 8.564 -1.727 RESID 65 (L): N 125.040 125.040 126.270 -1.230 RESID 65 (L): HA 4.149 4.149 4.426 -0.277 RESID 65 (L): C 177.528 177.528 176.008 1.520 RESID 65 (L): CA 56.277 56.277 55.626 0.651 RESID 65 (L): CB 43.152 43.152 42.875 0.277 RESID 65 (L): H 7.252 7.252 8.858 -1.606 RESID 66 (R): N 128.225 128.225 116.825 11.400 RESID 66 (R): HA 4.578 4.578 4.509 0.069 RESID 66 (R): C 175.757 175.757 175.705 0.052 RESID 66 (R): CA 55.105 55.105 54.712 0.393 RESID 66 (R): CB 31.397 31.397 33.476 -2.079 RESID 66 (R): H 8.892 8.892 7.940 0.952 RESID 67 (L): N 127.896 127.896 121.537 6.359 RESID 67 (L): HA 3.560 3.560 4.098 -0.538 RESID 67 (L): C 175.383 175.383 175.630 -0.247 RESID 67 (L): CA 54.595 54.595 54.558 0.037 RESID 67 (L): H 8.328 8.328 8.329 -0.001 RESID 68 (D): HA 4.719 4.719 4.567 0.152 RESID 68 (D): C 174.373 174.373 175.732 -1.359 RESID 68 (D): CA 52.936 52.936 55.743 -2.808 RESID 68 (D): CB 41.363 41.363 40.853 0.510 RESID 69 (M): N 122.596 122.596 116.699 5.897 RESID 69 (M): HA 4.539 4.539 4.624 -0.085 RESID 69 (M): C 174.798 174.798 175.359 -0.561 RESID 69 (M): CA 53.657 53.657 53.779 -0.122 RESID 69 (M): CB 33.356 33.356 31.638 1.718 RESID 69 (M): H 8.777 8.777 7.990 0.787 RESID 70 (S): N 116.028 116.028 114.520 1.508 RESID 70 (S): HA 4.183 4.183 4.332 -0.149 RESID 70 (S): C 173.995 173.995 175.798 -1.803 RESID 70 (S): CA 58.683 58.683 59.404 -0.721 RESID 70 (S): CB 64.826 64.826 62.806 2.020 RESID 70 (S): H 8.179 8.179 7.679 0.500 RESID 71 (D): N 121.658 121.658 123.938 -2.280 RESID 71 (D): HA 3.788 3.788 4.234 -0.446 RESID 71 (D): C 176.757 176.757 175.676 1.081 RESID 71 (D): CA 57.426 57.426 54.074 3.352 RESID 71 (D): H 8.789 8.789 9.017 -0.228 RESID 72 (K): N 116.258 116.258 120.166 -3.908 RESID 72 (K): HA 3.751 3.751 4.842 -1.091 RESID 72 (K): C 178.882 178.882 174.508 4.374 RESID 72 (K): CA 59.891 59.891 52.926 6.965 RESID 72 (K): CB 32.195 32.195 32.781 -0.586 RESID 72 (K): H 7.876 7.876 8.041 -0.165 RESID 73 (A): HA 3.939 3.939 4.773 -0.834 RESID 73 (A): C 181.112 181.112 177.273 3.839 RESID 73 (A): CA 55.118 55.118 50.972 4.146 RESID 73 (A): CB 17.847 17.847 19.859 -2.012 RESID 74 (I): N 119.583 119.583 118.437 1.146 RESID 74 (I): HA 3.477 3.477 4.244 -0.767 RESID 74 (I): C 177.697 177.697 176.487 1.210 RESID 74 (I): CA 66.112 66.112 62.400 3.712 RESID 74 (I): CB 37.678 37.678 38.706 -1.028 RESID 74 (I): H 8.119 8.119 8.238 -0.119 RESID 75 (F): N 117.768 117.768 115.197 2.571 RESID 75 (F): HA 4.431 4.431 4.746 -0.315 RESID 75 (F): C 177.987 177.987 176.076 1.911 RESID 75 (F): CA 56.968 56.968 54.969 1.999 RESID 75 (F): CB 37.281 37.281 42.241 -4.960 RESID 75 (F): H 8.553 8.553 8.152 0.401 RESID 76 (R): N 117.370 117.370 122.280 -4.910 RESID 76 (R): HA 4.059 4.059 3.938 0.121 RESID 76 (R): C 177.520 177.520 177.903 -0.383 RESID 76 (R): CA 58.690 58.690 60.513 -1.823 RESID 76 (R): CB 30.417 30.417 30.087 0.330 RESID 76 (R): H 7.532 7.532 8.793 -1.261 RESID 77 (R): N 117.482 117.482 118.397 -0.915 RESID 77 (R): HA 3.967 3.967 4.034 -0.067 RESID 77 (R): C 176.168 176.168 178.197 -2.029 RESID 77 (R): CA 57.472 57.472 59.251 -1.778 RESID 77 (R): CB 31.746 31.746 29.613 2.133 RESID 77 (R): H 7.222 7.222 8.062 -0.840 RESID 78 (Y): N 116.126 116.126 122.107 -5.981 RESID 78 (Y): HA 5.333 5.333 4.250 1.083 RESID 78 (Y): C 172.361 172.361 178.088 -5.727 RESID 78 (Y): CB 38.546 38.546 38.021 0.525 RESID 78 (Y): H 8.823 8.823 7.801 1.022 RESID 79 (P): HA 4.441 4.441 3.981 0.460 RESID 79 (P): C 178.491 178.491 179.549 -1.058 RESID 79 (P): CA 64.854 64.854 66.180 -1.326 RESID 79 (P): CB 31.694 31.694 31.136 0.558 RESID 80 (H): N 115.604 115.604 116.987 -1.383 RESID 80 (H): HA 4.549 4.549 4.233 0.316 RESID 80 (H): C 176.202 176.202 177.870 -1.668 RESID 80 (H): CA 58.597 58.597 59.631 -1.034 RESID 80 (H): CB 29.685 29.685 29.754 -0.069 RESID 80 (H): H 8.274 8.274 8.034 0.240 RESID 81 (L): N 120.646 120.646 122.217 -1.571 RESID 81 (L): HA 4.228 4.228 4.022 0.206 RESID 81 (L): C 175.906 175.906 178.418 -2.512 RESID 81 (L): CA 54.105 54.105 59.583 -5.478 RESID 81 (L): CB 41.759 41.759 41.772 -0.013 RESID 81 (L): H 7.609 7.609 8.516 -0.907 RESID 82 (R): N 125.478 125.478 119.937 5.541 RESID 82 (R): C 180.927 180.927 178.626 2.301 RESID 82 (R): H 7.079 7.079 8.252 -1.173 N HA C CA CB H RESID 3 (S): 0.209 ----- ----- ----- ----- 0.029 RESID 4 (P): ----- 0.099 1.129 0.609 0.149 ----- RESID 5 (L): -1.489 -0.344 1.268 0.358 -0.375 0.447 RESID 6 (S): 0.854 -0.313 1.851 0.608 -0.865 -0.263 RESID 7 (S): -0.171 -0.040 1.487 0.728 -1.633 -0.513 RESID 8 (E): 2.690 -0.433 1.453 0.386 -0.119 0.150 RESID 9 (S): -2.871 -0.283 1.382 0.240 -0.530 -0.422 RESID 10 (E): -2.794 -0.302 -0.336 0.806 -1.317 -0.426 RESID 29 (A): 2.616 -0.205 0.619 -0.300 -0.829 0.289 RESID 30 (A): -0.330 -0.738 0.214 0.638 -2.371 0.284 RESID 31 (L): -0.375 0.383 2.870 -2.442 1.635 -0.010 RESID 32 (H): 2.471 -0.304 3.813 ----- ----- 0.209 RESID 33 (A): ----- -0.103 ----- 2.155 0.622 ----- RESID 34 (E): ----- 0.247 ----- -1.639 2.689 ----- RESID 35 (G): -3.228 ----- ----- ----- ----- 0.287 RESID 36 (P): ----- -0.340 1.163 1.725 -0.688 ----- RESID 37 (L): -3.450 -0.076 -2.493 -3.601 -0.590 0.224 RESID 38 (A): 1.107 -0.952 2.229 2.307 -1.984 -0.209 RESID 39 (G): -0.253 ----- -0.612 -0.225 ----- 0.517 RESID 40 (L): -3.439 0.472 -1.641 ----- -0.610 -0.042 RESID 41 (P): ----- 0.265 ----- -1.885 -0.394 ----- RESID 42 (V): 3.407 -0.808 ----- 3.779 -0.792 -0.147 RESID 43 (T): -7.128 0.773 ----- -3.571 -57.023 0.611 RESID 44 (R): 4.093 -0.417 ----- 4.796 -1.072 1.156 RESID 45 (S): -3.632 -0.429 ----- 4.500 -2.120 0.645 RESID 46 (D): -6.011 -0.231 2.760 4.669 1.121 -0.938 RESID 47 (A): -0.871 -0.646 1.049 2.351 -0.169 -0.531 RESID 48 (R): -4.012 -0.733 1.850 4.569 -1.073 -0.468 RESID 49 (V): 0.504 -0.889 3.727 7.417 0.477 -0.318 RESID 50 (L): ----- -0.266 5.913 4.892 0.097 ----- RESID 51 (I): ----- -0.613 3.690 4.465 0.921 ----- RESID 52 (F): 1.513 -0.438 1.615 4.585 0.086 0.053 RESID 53 (N): -1.381 -0.443 4.851 2.900 -1.285 0.842 RESID 54 (E): 0.801 -0.513 2.523 3.354 -0.380 0.006 RESID 55 (W): -2.740 -0.834 0.640 3.884 -2.425 -0.235 RESID 56 (E): -3.665 -1.707 4.282 4.330 -0.908 0.405 RESID 57 (E): ----- -0.512 3.095 2.259 1.317 ----- RESID 58 (R): -1.834 -0.090 4.777 3.445 ----- 0.429 RESID 59 (K): -1.076 -0.953 2.119 1.242 -3.953 0.228 RESID 60 (K): -3.792 -0.992 1.756 3.890 -2.890 -1.627 RESID 61 (S): -6.378 -0.569 1.147 1.472 -1.111 -1.116 RESID 62 (E): -2.484 -1.026 -2.053 -2.578 -0.468 -1.757 RESID 63 (P): ----- -0.873 -0.541 3.561 -4.040 ----- RESID 64 (W): -5.583 -0.099 -0.109 -1.229 -3.362 -1.727 RESID 65 (L): -1.230 -0.277 1.520 0.651 0.277 -1.606 RESID 66 (R): 11.400 0.069 0.052 0.393 -2.079 0.952 RESID 67 (L): 6.359 -0.538 -0.247 0.037 ----- -0.001 RESID 68 (D): ----- 0.152 -1.359 -2.808 0.510 ----- RESID 69 (M): 5.897 -0.085 -0.561 -0.122 1.718 0.787 RESID 70 (S): 1.508 -0.149 -1.803 -0.721 2.020 0.500 RESID 71 (D): -2.280 -0.446 1.081 3.352 ----- -0.228 RESID 72 (K): -3.908 -1.091 4.374 6.965 -0.586 -0.165 RESID 73 (A): ----- -0.834 3.839 4.146 -2.012 ----- RESID 74 (I): 1.146 -0.767 1.210 3.712 -1.028 -0.119 RESID 75 (F): 2.571 -0.315 1.911 1.999 -4.960 0.401 RESID 76 (R): -4.910 0.121 -0.383 -1.823 0.330 -1.261 RESID 77 (R): -0.915 -0.067 -2.029 -1.778 2.133 -0.840 RESID 78 (Y): -5.981 1.083 -5.727 ----- 0.525 1.022 RESID 79 (P): ----- 0.460 -1.058 -1.326 0.558 ----- RESID 80 (H): -1.383 0.316 -1.668 -1.034 -0.069 0.240 RESID 81 (L): -1.571 0.206 -2.512 -5.478 -0.013 -0.907 RESID 82 (R): 5.541 ----- 2.301 ----- ----- -1.173 DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 50 Average Difference: 0.730 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.577 ppm Count: 62 Average Difference: 0.296 +/- 0.499 ppm DATA CS_STAT_INFO C RMS: 2.471 ppm Count: 53 Average Difference: -1.065 +/- 2.251 ppm DATA CS_STAT_INFO CA RMS: 3.058 ppm Count: 57 Average Difference: -1.316 +/- 2.784 ppm DATA CS_STAT_INFO CB RMS: 7.863 ppm Count: 55 Average Difference: 1.636 +/- 7.762 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 50 Average Difference: 0.127 +/- 0.725 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 5.368 -0.926 RESID 2 (P): CA 62.895 62.895 62.801 0.094 RESID 2 (P): CB 31.958 31.958 34.042 -2.084 RESID 3 (S): N 117.584 117.584 116.611 0.973 RESID 3 (S): H 8.434 8.434 9.064 -0.630 RESID 4 (P): HA 4.442 4.442 5.296 -0.854 RESID 4 (P): C 176.912 176.912 176.546 0.366 RESID 4 (P): CA 63.325 63.325 62.381 0.944 RESID 4 (P): CB 32.011 32.011 34.263 -2.252 RESID 5 (L): N 121.539 121.539 119.658 1.881 RESID 5 (L): HA 4.344 4.344 4.997 -0.653 RESID 5 (L): C 177.549 177.549 174.880 2.669 RESID 5 (L): CA 55.395 55.395 54.191 1.204 RESID 5 (L): CB 42.317 42.317 44.040 -1.723 RESID 5 (L): H 8.281 8.281 8.737 -0.456 RESID 6 (S): N 116.435 116.435 116.254 0.181 RESID 6 (S): HA 4.464 4.464 4.760 -0.296 RESID 6 (S): C 174.630 174.630 172.845 1.785 RESID 6 (S): CA 58.262 58.262 57.554 0.708 RESID 6 (S): CB 63.883 63.883 65.733 -1.850 RESID 6 (S): H 8.250 8.250 9.560 -1.310 RESID 7 (S): N 117.774 117.774 116.661 1.113 RESID 7 (S): HA 4.481 4.481 4.801 -0.320 RESID 7 (S): C 174.630 174.630 172.136 2.494 RESID 7 (S): CA 58.511 58.511 57.201 1.310 RESID 7 (S): CB 63.827 63.827 66.156 -2.329 RESID 7 (S): H 8.392 8.392 8.164 0.228 RESID 8 (E): N 122.440 122.440 120.219 2.221 RESID 8 (E): HA 4.332 4.332 4.682 -0.350 RESID 8 (E): C 176.591 176.591 174.830 1.761 RESID 8 (E): CA 56.846 56.846 55.888 0.958 RESID 8 (E): CB 30.125 30.125 31.654 -1.529 RESID 8 (E): H 8.458 8.458 9.460 -1.002 RESID 9 (S): N 116.179 116.179 117.472 -1.293 RESID 9 (S): HA 4.449 4.449 4.613 -0.164 RESID 9 (S): C 174.763 174.763 172.164 2.599 RESID 9 (S): CA 58.455 58.455 57.369 1.086 RESID 9 (S): CB 64.002 64.002 64.751 -0.749 RESID 9 (S): H 8.280 8.280 8.130 0.150 RESID 10 (E): N 122.989 122.989 119.607 3.382 RESID 10 (E): HA 4.212 4.212 4.445 -0.233 RESID 10 (E): C 176.344 176.344 175.743 0.601 RESID 10 (E): CA 56.967 56.967 56.124 0.843 RESID 10 (E): CB 30.176 30.176 30.572 -0.396 RESID 10 (E): H 8.488 8.488 8.150 0.338 RESID 29 (A): N 126.204 126.204 124.105 2.099 RESID 29 (A): HA 4.487 4.487 4.508 -0.021 RESID 29 (A): C 176.100 176.100 175.264 0.836 RESID 29 (A): CA 51.192 51.192 51.369 -0.177 RESID 29 (A): CB 20.176 20.176 21.226 -1.050 RESID 29 (A): H 8.570 8.570 8.227 0.343 RESID 30 (A): N 128.202 128.202 126.212 1.990 RESID 30 (A): HA 4.303 4.303 4.943 -0.640 RESID 30 (A): C 176.096 176.096 175.361 0.735 RESID 30 (A): CA 51.956 51.956 51.154 0.802 RESID 30 (A): CB 18.945 18.945 21.273 -2.328 RESID 30 (A): H 8.665 8.665 7.817 0.848 RESID 31 (L): N 120.119 120.119 121.292 -1.173 RESID 31 (L): HA 4.897 4.897 4.961 -0.064 RESID 31 (L): C 178.865 178.865 176.516 2.349 RESID 31 (L): CA 52.051 52.051 54.555 -2.504 RESID 31 (L): CB 44.147 44.147 44.516 -0.369 RESID 31 (L): H 8.034 8.034 8.960 -0.926 RESID 32 (H): N 122.302 122.302 119.539 2.763 RESID 32 (H): HA 4.186 4.186 4.833 -0.647 RESID 32 (H): C 177.524 177.524 173.749 3.775 RESID 32 (H): H 8.573 8.573 9.379 -0.806 RESID 33 (A): HA 4.411 4.411 5.011 -0.600 RESID 33 (A): CA 53.433 53.433 51.362 2.071 RESID 33 (A): CB 20.342 20.342 19.455 0.887 RESID 34 (E): HA 4.684 4.684 4.654 0.030 RESID 34 (E): CA 54.841 54.841 56.377 -1.536 RESID 34 (E): CB 33.102 33.102 30.731 2.371 RESID 35 (G): N 108.193 108.193 108.116 0.077 RESID 35 (G): H 8.661 8.661 8.446 0.215 RESID 36 (P): HA 4.278 4.278 4.482 -0.204 RESID 36 (P): C 177.885 177.885 176.413 1.472 RESID 36 (P): CA 64.598 64.598 62.832 1.766 RESID 36 (P): CB 31.945 31.945 32.992 -1.047 RESID 37 (L): N 117.378 117.378 119.037 -1.659 RESID 37 (L): HA 4.256 4.256 4.637 -0.381 RESID 37 (L): C 174.928 174.928 176.635 -1.707 RESID 37 (L): CA 52.682 52.682 54.579 -1.897 RESID 37 (L): CB 40.999 40.999 42.569 -1.570 RESID 37 (L): H 8.557 8.557 8.033 0.524 RESID 38 (A): N 120.501 120.501 124.182 -3.681 RESID 38 (A): HA 3.476 3.476 4.404 -0.928 RESID 38 (A): C 178.760 178.760 177.153 1.607 RESID 38 (A): CA 53.756 53.756 52.166 1.590 RESID 38 (A): CB 17.949 17.949 19.330 -1.381 RESID 38 (A): H 7.202 7.202 7.809 -0.607 RESID 39 (G): N 108.963 108.963 112.167 -3.204 RESID 39 (G): C 173.272 173.272 172.776 0.496 RESID 39 (G): CA 45.183 45.183 44.980 0.203 RESID 39 (G): H 8.942 8.942 8.474 0.468 RESID 40 (L): N 120.080 120.080 124.705 -4.625 RESID 40 (L): HA 4.830 4.830 4.621 0.209 RESID 40 (L): C 174.422 174.422 174.471 -0.049 RESID 40 (L): CB 41.282 41.282 43.650 -2.368 RESID 40 (L): H 8.216 8.216 8.286 -0.070 RESID 41 (P): HA 4.803 4.803 4.667 0.136 RESID 41 (P): CA 61.528 61.528 63.597 -2.069 RESID 41 (P): CB 31.384 31.384 31.794 -0.410 RESID 42 (V): N 121.846 121.846 124.202 -2.356 RESID 42 (V): HA 3.510 3.510 4.316 -0.806 RESID 42 (V): CA 65.888 65.888 61.736 4.152 RESID 42 (V): CB 31.208 31.208 32.476 -1.268 RESID 42 (V): H 7.784 7.784 8.103 -0.319 RESID 43 (T): N 109.158 109.158 117.361 -8.203 RESID 43 (T): HA 4.996 4.996 4.221 0.775 RESID 43 (T): CA 59.964 59.964 62.951 -2.987 RESID 43 (T): CB 12.133 12.133 67.296 -55.163 RESID 43 (T): H 8.911 8.911 8.392 0.519 RESID 44 (R): N 120.175 120.175 115.972 4.203 RESID 44 (R): HA 3.936 3.936 3.916 0.020 RESID 44 (R): CA 60.596 60.596 56.772 3.824 RESID 44 (R): CB 29.617 29.617 28.787 0.830 RESID 44 (R): H 9.305 9.305 8.189 1.116 RESID 45 (S): N 114.367 114.367 113.925 0.442 RESID 45 (S): HA 4.118 4.118 4.439 -0.321 RESID 45 (S): CA 62.355 62.355 58.359 3.996 RESID 45 (S): CB 62.355 62.355 62.000 0.355 RESID 45 (S): H 8.192 8.192 8.032 0.160 RESID 46 (D): N 120.511 120.511 127.234 -6.723 RESID 46 (D): HA 4.396 4.396 4.796 -0.400 RESID 46 (D): C 177.220 177.220 174.713 2.507 RESID 46 (D): CA 58.113 58.113 54.383 3.731 RESID 46 (D): CB 43.287 43.287 42.130 1.157 RESID 46 (D): H 7.354 7.354 8.759 -1.405 RESID 47 (A): N 120.606 120.606 121.936 -1.330 RESID 47 (A): HA 3.736 3.736 4.634 -0.898 RESID 47 (A): C 178.603 178.603 175.638 2.965 RESID 47 (A): CA 54.879 54.879 52.148 2.731 RESID 47 (A): CB 19.739 19.739 21.076 -1.337 RESID 47 (A): H 7.838 7.838 7.876 -0.038 RESID 48 (R): N 116.233 116.233 126.607 -10.374 RESID 48 (R): HA 3.796 3.796 4.111 -0.315 RESID 48 (R): C 177.903 177.903 173.525 4.378 RESID 48 (R): CA 61.517 61.517 55.880 5.637 RESID 48 (R): CB 30.351 30.351 32.522 -2.171 RESID 48 (R): H 8.060 8.060 7.543 0.517 RESID 49 (V): N 119.026 119.026 123.533 -4.507 RESID 49 (V): HA 3.636 3.636 4.460 -0.824 RESID 49 (V): C 177.817 177.817 173.487 4.330 RESID 49 (V): CA 67.018 67.018 59.406 7.612 RESID 49 (V): CB 31.821 31.821 32.926 -1.105 RESID 49 (V): H 7.413 7.413 8.527 -1.114 RESID 50 (L): HA 4.113 4.113 4.752 -0.639 RESID 50 (L): C 180.992 180.992 175.168 5.824 RESID 50 (L): CA 58.382 58.382 52.744 5.638 RESID 50 (L): CB 41.668 41.668 42.157 -0.489 RESID 51 (I): HA 3.698 3.698 4.281 -0.583 RESID 51 (I): C 178.708 178.708 175.903 2.805 RESID 51 (I): CA 65.868 65.868 60.451 5.417 RESID 51 (I): CB 38.755 38.755 38.946 -0.191 RESID 52 (F): N 123.370 123.370 117.384 5.986 RESID 52 (F): HA 4.174 4.174 4.278 -0.104 RESID 52 (F): C 176.998 176.998 175.950 1.048 RESID 52 (F): CA 62.566 62.566 59.111 3.455 RESID 52 (F): CB 39.295 39.295 39.086 0.209 RESID 52 (F): H 8.748 8.748 8.351 0.397 RESID 53 (N): N 117.944 117.944 117.011 0.933 RESID 53 (N): HA 4.478 4.478 4.796 -0.318 RESID 53 (N): C 178.706 178.706 174.336 4.370 RESID 53 (N): CA 56.027 56.027 52.866 3.161 RESID 53 (N): CB 37.883 37.883 39.799 -1.916 RESID 53 (N): H 8.990 8.990 7.856 1.134 RESID 54 (E): N 121.168 121.168 125.666 -4.498 RESID 54 (E): HA 4.123 4.123 4.328 -0.205 RESID 54 (E): C 177.753 177.753 176.422 1.331 RESID 54 (E): CA 59.415 59.415 56.527 2.888 RESID 54 (E): CB 30.146 30.146 29.496 0.650 RESID 54 (E): H 8.177 8.177 8.797 -0.620 RESID 55 (W): N 122.549 122.549 119.930 2.619 RESID 55 (W): HA 4.018 4.018 4.458 -0.440 RESID 55 (W): C 176.647 176.647 175.780 0.867 RESID 55 (W): CA 61.743 61.743 58.590 3.153 RESID 55 (W): CB 27.960 27.960 28.297 -0.337 RESID 55 (W): H 8.160 8.160 8.171 -0.011 RESID 56 (E): N 117.397 117.397 117.883 -0.486 RESID 56 (E): HA 2.962 2.962 4.677 -1.715 RESID 56 (E): C 178.417 178.417 174.189 4.228 RESID 56 (E): CA 59.739 59.739 53.398 6.341 RESID 56 (E): CB 29.601 29.601 30.553 -0.952 RESID 56 (E): H 8.558 8.558 8.344 0.214 RESID 57 (E): HA 4.049 4.049 4.579 -0.530 RESID 57 (E): C 179.462 179.462 177.271 2.191 RESID 57 (E): CA 58.264 58.264 56.246 2.018 RESID 57 (E): CB 29.826 29.826 30.363 -0.537 RESID 58 (R): N 120.321 120.321 118.460 1.861 RESID 58 (R): HA 3.922 3.922 4.020 -0.098 RESID 58 (R): C 178.832 178.832 176.419 2.413 RESID 58 (R): CA 58.846 58.846 55.952 2.894 RESID 58 (R): H 8.420 8.420 8.703 -0.283 RESID 59 (K): N 118.447 118.447 116.837 1.610 RESID 59 (K): HA 3.681 3.681 3.867 -0.186 RESID 59 (K): C 176.846 176.846 176.119 0.727 RESID 59 (K): CA 57.540 57.540 57.462 0.079 RESID 59 (K): CB 30.572 30.572 31.420 -0.848 RESID 59 (K): H 8.436 8.436 8.168 0.268 RESID 60 (K): N 117.663 117.663 118.362 -0.699 RESID 60 (K): HA 3.817 3.817 4.407 -0.590 RESID 60 (K): C 177.762 177.762 176.788 0.974 RESID 60 (K): CA 59.207 59.207 56.074 3.133 RESID 60 (K): CB 32.269 32.269 32.929 -0.660 RESID 60 (K): H 6.904 6.904 7.971 -1.067 RESID 61 (S): N 110.383 110.383 115.203 -4.820 RESID 61 (S): HA 4.527 4.527 5.070 -0.543 RESID 61 (S): C 174.006 174.006 172.812 1.194 RESID 61 (S): CA 58.671 58.671 57.191 1.480 RESID 61 (S): CB 64.444 64.444 65.863 -1.419 RESID 61 (S): H 7.381 7.381 8.384 -1.003 RESID 62 (E): N 121.734 121.734 122.525 -0.791 RESID 62 (E): HA 3.681 3.681 4.625 -0.944 RESID 62 (E): C 172.751 172.751 174.636 -1.885 RESID 62 (E): CA 52.861 52.861 55.759 -2.898 RESID 62 (E): CB 30.206 30.206 30.664 -0.458 RESID 62 (E): H 7.625 7.625 9.468 -1.843 RESID 63 (P): HA 4.267 4.267 5.148 -0.881 RESID 63 (P): C 176.541 176.541 176.990 -0.449 RESID 63 (P): CA 64.621 64.621 61.481 3.140 RESID 63 (P): CB 31.452 31.452 35.704 -4.252 RESID 64 (W): N 115.298 115.298 121.081 -5.783 RESID 64 (W): HA 4.645 4.645 4.794 -0.149 RESID 64 (W): C 176.530 176.530 176.397 0.133 RESID 64 (W): CA 56.604 56.604 57.660 -1.056 RESID 64 (W): CB 28.026 28.026 31.404 -3.378 RESID 64 (W): H 6.837 6.837 8.446 -1.609 RESID 65 (L): N 125.040 125.040 126.167 -1.127 RESID 65 (L): HA 4.149 4.149 4.448 -0.299 RESID 65 (L): C 177.528 177.528 175.978 1.550 RESID 65 (L): CA 56.277 56.277 55.560 0.717 RESID 65 (L): CB 43.152 43.152 42.952 0.200 RESID 65 (L): H 7.252 7.252 8.882 -1.630 RESID 66 (R): N 128.225 128.225 117.010 11.215 RESID 66 (R): HA 4.578 4.578 4.515 0.063 RESID 66 (R): C 175.757 175.757 175.752 0.005 RESID 66 (R): CA 55.105 55.105 54.714 0.391 RESID 66 (R): CB 31.397 31.397 33.468 -2.071 RESID 66 (R): H 8.892 8.892 7.940 0.952 RESID 67 (L): N 127.896 127.896 121.654 6.242 RESID 67 (L): HA 3.560 3.560 4.095 -0.535 RESID 67 (L): C 175.383 175.383 175.623 -0.240 RESID 67 (L): CA 54.595 54.595 54.600 -0.005 RESID 67 (L): H 8.328 8.328 8.340 -0.012 RESID 68 (D): HA 4.719 4.719 4.569 0.150 RESID 68 (D): C 174.373 174.373 175.721 -1.348 RESID 68 (D): CA 52.936 52.936 55.742 -2.806 RESID 68 (D): CB 41.363 41.363 40.855 0.508 RESID 69 (M): N 122.596 122.596 116.748 5.848 RESID 69 (M): HA 4.539 4.539 4.637 -0.098 RESID 69 (M): C 174.798 174.798 175.335 -0.537 RESID 69 (M): CA 53.657 53.657 53.779 -0.122 RESID 69 (M): CB 33.356 33.356 31.718 1.638 RESID 69 (M): H 8.777 8.777 7.997 0.780 RESID 70 (S): N 116.028 116.028 114.550 1.478 RESID 70 (S): HA 4.183 4.183 4.358 -0.175 RESID 70 (S): C 173.995 173.995 175.797 -1.802 RESID 70 (S): CA 58.683 58.683 59.387 -0.704 RESID 70 (S): CB 64.826 64.826 62.771 2.055 RESID 70 (S): H 8.179 8.179 7.681 0.498 RESID 71 (D): N 121.658 121.658 125.409 -3.751 RESID 71 (D): HA 3.788 3.788 4.244 -0.456 RESID 71 (D): C 176.757 176.757 175.359 1.398 RESID 71 (D): CA 57.426 57.426 54.029 3.397 RESID 71 (D): H 8.789 8.789 9.097 -0.308 RESID 72 (K): N 116.258 116.258 119.333 -3.075 RESID 72 (K): HA 3.751 3.751 4.856 -1.105 RESID 72 (K): C 178.882 178.882 174.670 4.212 RESID 72 (K): CA 59.891 59.891 53.156 6.735 RESID 72 (K): CB 32.195 32.195 33.124 -0.929 RESID 72 (K): H 7.876 7.876 8.082 -0.206 RESID 73 (A): HA 3.939 3.939 4.685 -0.746 RESID 73 (A): C 181.112 181.112 177.286 3.826 RESID 73 (A): CA 55.118 55.118 51.255 3.864 RESID 73 (A): CB 17.847 17.847 19.758 -1.911 RESID 74 (I): N 119.583 119.583 116.174 3.409 RESID 74 (I): HA 3.477 3.477 4.475 -0.998 RESID 74 (I): C 177.697 177.697 176.285 1.412 RESID 74 (I): CA 66.112 66.112 61.170 4.942 RESID 74 (I): CB 37.678 37.678 39.335 -1.657 RESID 74 (I): H 8.119 8.119 8.373 -0.254 RESID 75 (F): N 117.768 117.768 115.777 1.991 RESID 75 (F): HA 4.431 4.431 4.844 -0.413 RESID 75 (F): C 177.987 177.987 175.967 2.020 RESID 75 (F): CA 56.968 56.968 55.529 1.439 RESID 75 (F): CB 37.281 37.281 42.093 -4.812 RESID 75 (F): H 8.553 8.553 8.020 0.533 RESID 76 (R): N 117.370 117.370 121.766 -4.396 RESID 76 (R): HA 4.059 4.059 4.036 0.023 RESID 76 (R): C 177.520 177.520 178.794 -1.274 RESID 76 (R): CA 58.690 58.690 59.585 -0.895 RESID 76 (R): CB 30.417 30.417 29.571 0.846 RESID 76 (R): H 7.532 7.532 8.902 -1.370 RESID 77 (R): N 117.482 117.482 119.375 -1.893 RESID 77 (R): HA 3.967 3.967 4.021 -0.054 RESID 77 (R): C 176.168 176.168 177.747 -1.579 RESID 77 (R): CA 57.472 57.472 59.575 -2.103 RESID 77 (R): CB 31.746 31.746 29.927 1.819 RESID 77 (R): H 7.222 7.222 8.126 -0.904 RESID 78 (Y): N 116.126 116.126 121.869 -5.743 RESID 78 (Y): HA 5.333 5.333 4.237 1.096 RESID 78 (Y): C 172.361 172.361 178.020 -5.659 RESID 78 (Y): CB 38.546 38.546 37.976 0.570 RESID 78 (Y): H 8.823 8.823 7.976 0.847 RESID 79 (P): HA 4.441 4.441 3.829 0.612 RESID 79 (P): C 178.491 178.491 179.201 -0.710 RESID 79 (P): CA 64.854 64.854 66.266 -1.412 RESID 79 (P): CB 31.694 31.694 31.214 0.480 RESID 80 (H): N 115.604 115.604 117.256 -1.652 RESID 80 (H): HA 4.549 4.549 4.196 0.353 RESID 80 (H): C 176.202 176.202 177.889 -1.687 RESID 80 (H): CA 58.597 58.597 59.781 -1.184 RESID 80 (H): CB 29.685 29.685 29.674 0.011 RESID 80 (H): H 8.274 8.274 8.184 0.090 RESID 81 (L): N 120.646 120.646 121.734 -1.088 RESID 81 (L): HA 4.228 4.228 4.012 0.216 RESID 81 (L): C 175.906 175.906 178.612 -2.706 RESID 81 (L): CA 54.105 54.105 59.546 -5.441 RESID 81 (L): CB 41.759 41.759 41.802 -0.043 RESID 81 (L): H 7.609 7.609 8.342 -0.733 RESID 82 (R): N 125.478 125.478 119.760 5.718 RESID 82 (R): C 180.927 180.927 178.627 2.300 RESID 82 (R): H 7.079 7.079 8.375 -1.296 N HA C CA CB H RESID 3 (S): 0.973 ----- ----- ----- ----- -0.630 RESID 4 (P): ----- -0.854 0.366 0.944 -2.252 ----- RESID 5 (L): 1.881 -0.653 2.669 1.204 -1.723 -0.456 RESID 6 (S): 0.181 -0.296 1.785 0.708 -1.850 -1.310 RESID 7 (S): 1.113 -0.320 2.494 1.310 -2.329 0.228 RESID 8 (E): 2.221 -0.350 1.761 0.958 -1.529 -1.002 RESID 9 (S): -1.293 -0.164 2.599 1.086 -0.749 0.150 RESID 10 (E): 3.382 -0.233 0.601 0.843 -0.396 0.338 RESID 29 (A): 2.099 -0.021 0.836 -0.177 -1.050 0.343 RESID 30 (A): 1.990 -0.640 0.735 0.802 -2.328 0.848 RESID 31 (L): -1.173 -0.064 2.349 -2.504 -0.369 -0.926 RESID 32 (H): 2.763 -0.647 3.775 ----- ----- -0.806 RESID 33 (A): ----- -0.600 ----- 2.071 0.887 ----- RESID 34 (E): ----- 0.030 ----- -1.536 2.371 ----- RESID 35 (G): 0.077 ----- ----- ----- ----- 0.215 RESID 36 (P): ----- -0.204 1.472 1.766 -1.047 ----- RESID 37 (L): -1.659 -0.381 -1.707 -1.897 -1.570 0.524 RESID 38 (A): -3.681 -0.928 1.607 1.590 -1.381 -0.607 RESID 39 (G): -3.204 ----- 0.496 0.203 ----- 0.468 RESID 40 (L): -4.625 0.209 -0.049 ----- -2.368 -0.070 RESID 41 (P): ----- 0.136 ----- -2.069 -0.410 ----- RESID 42 (V): -2.356 -0.806 ----- 4.152 -1.268 -0.319 RESID 43 (T): -8.203 0.775 ----- -2.987 -55.163 0.519 RESID 44 (R): 4.203 0.020 ----- 3.824 0.830 1.116 RESID 45 (S): 0.442 -0.321 ----- 3.996 0.355 0.160 RESID 46 (D): -6.723 -0.400 2.507 3.731 1.157 -1.405 RESID 47 (A): -1.330 -0.898 2.965 2.731 -1.337 -0.038 RESID 48 (R): -10.374 -0.315 4.378 5.637 -2.171 0.517 RESID 49 (V): -4.507 -0.824 4.330 7.612 -1.105 -1.114 RESID 50 (L): ----- -0.639 5.824 5.638 -0.489 ----- RESID 51 (I): ----- -0.583 2.805 5.417 -0.191 ----- RESID 52 (F): 5.986 -0.104 1.048 3.455 0.209 0.397 RESID 53 (N): 0.933 -0.318 4.370 3.161 -1.916 1.134 RESID 54 (E): -4.498 -0.205 1.331 2.888 0.650 -0.620 RESID 55 (W): 2.619 -0.440 0.867 3.153 -0.337 -0.011 RESID 56 (E): -0.486 -1.715 4.228 6.341 -0.952 0.214 RESID 57 (E): ----- -0.530 2.191 2.018 -0.537 ----- RESID 58 (R): 1.861 -0.098 2.413 2.894 ----- -0.283 RESID 59 (K): 1.610 -0.186 0.727 0.079 -0.848 0.268 RESID 60 (K): -0.699 -0.590 0.974 3.133 -0.660 -1.067 RESID 61 (S): -4.820 -0.543 1.194 1.480 -1.419 -1.003 RESID 62 (E): -0.791 -0.944 -1.885 -2.898 -0.458 -1.843 RESID 63 (P): ----- -0.881 -0.449 3.140 -4.252 ----- RESID 64 (W): -5.783 -0.149 0.133 -1.056 -3.378 -1.609 RESID 65 (L): -1.127 -0.299 1.550 0.717 0.200 -1.630 RESID 66 (R): 11.215 0.063 0.005 0.391 -2.071 0.952 RESID 67 (L): 6.242 -0.535 -0.240 -0.005 ----- -0.012 RESID 68 (D): ----- 0.150 -1.348 -2.806 0.508 ----- RESID 69 (M): 5.848 -0.098 -0.537 -0.122 1.638 0.780 RESID 70 (S): 1.478 -0.175 -1.802 -0.704 2.055 0.498 RESID 71 (D): -3.751 -0.456 1.398 3.397 ----- -0.308 RESID 72 (K): -3.075 -1.105 4.212 6.735 -0.929 -0.206 RESID 73 (A): ----- -0.746 3.826 3.864 -1.911 ----- RESID 74 (I): 3.409 -0.998 1.412 4.942 -1.657 -0.254 RESID 75 (F): 1.991 -0.413 2.020 1.439 -4.812 0.533 RESID 76 (R): -4.396 0.023 -1.274 -0.895 0.846 -1.370 RESID 77 (R): -1.893 -0.054 -1.579 -2.103 1.819 -0.904 RESID 78 (Y): -5.743 1.096 -5.659 ----- 0.570 0.847 RESID 79 (P): ----- 0.612 -0.710 -1.412 0.480 ----- RESID 80 (H): -1.652 0.353 -1.687 -1.184 0.011 0.090 RESID 81 (L): -1.088 0.216 -2.706 -5.441 -0.043 -0.733 RESID 82 (R): 5.718 ----- 2.300 ----- ----- -1.296 DATA CS_STAT_INFO N RMS: 4.041 ppm Count: 50 Average Difference: 0.374 +/- 4.065 ppm DATA CS_STAT_INFO HA RMS: 0.575 ppm Count: 62 Average Difference: 0.319 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 2.414 ppm Count: 53 Average Difference: -1.149 +/- 2.143 ppm DATA CS_STAT_INFO CA RMS: 3.059 ppm Count: 57 Average Difference: -1.399 +/- 2.744 ppm DATA CS_STAT_INFO CB RMS: 7.614 ppm Count: 55 Average Difference: 1.759 +/- 7.476 ppm DATA CS_STAT_INFO HN RMS: 0.807 ppm Count: 50 Average Difference: 0.214 +/- 0.787 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.687 -0.245 RESID 2 (P): CA 62.895 62.895 62.437 0.458 RESID 2 (P): CB 31.958 31.958 32.899 -0.941 RESID 3 (S): N 117.584 117.584 116.299 1.285 RESID 3 (S): H 8.434 8.434 8.930 -0.496 RESID 4 (P): HA 4.442 4.442 4.694 -0.252 RESID 4 (P): C 176.912 176.912 178.459 -1.547 RESID 4 (P): CA 63.325 63.325 63.011 0.314 RESID 4 (P): CB 32.011 32.011 32.714 -0.703 RESID 5 (L): N 121.539 121.539 123.412 -1.873 RESID 5 (L): HA 4.344 4.344 4.311 0.033 RESID 5 (L): C 177.549 177.549 177.130 0.419 RESID 5 (L): CA 55.395 55.395 55.174 0.221 RESID 5 (L): CB 42.317 42.317 42.068 0.249 RESID 5 (L): H 8.281 8.281 8.920 -0.639 RESID 6 (S): N 116.435 116.435 114.984 1.451 RESID 6 (S): HA 4.464 4.464 3.658 0.806 RESID 6 (S): C 174.630 174.630 175.163 -0.533 RESID 6 (S): CA 58.262 58.262 57.918 0.344 RESID 6 (S): CB 63.883 63.883 63.234 0.649 RESID 6 (S): H 8.250 8.250 7.569 0.681 RESID 7 (S): N 117.774 117.774 115.901 1.873 RESID 7 (S): HA 4.481 4.481 4.166 0.315 RESID 7 (S): C 174.630 174.630 173.847 0.783 RESID 7 (S): CA 58.511 58.511 57.605 0.906 RESID 7 (S): CB 63.827 63.827 60.892 2.935 RESID 7 (S): H 8.392 8.392 6.921 1.471 RESID 8 (E): N 122.440 122.440 120.822 1.618 RESID 8 (E): HA 4.332 4.332 3.920 0.412 RESID 8 (E): C 176.591 176.591 176.854 -0.263 RESID 8 (E): CA 56.846 56.846 57.291 -0.445 RESID 8 (E): CB 30.125 30.125 30.125 0.000 RESID 8 (E): H 8.458 8.458 7.487 0.971 RESID 9 (S): N 116.179 116.179 108.407 7.772 RESID 9 (S): HA 4.449 4.449 4.154 0.295 RESID 9 (S): C 174.763 174.763 173.496 1.267 RESID 9 (S): CA 58.455 58.455 59.842 -1.387 RESID 9 (S): CB 64.002 64.002 60.539 3.463 RESID 9 (S): H 8.280 8.280 8.414 -0.134 RESID 10 (E): N 122.989 122.989 120.023 2.966 RESID 10 (E): HA 4.212 4.212 4.522 -0.310 RESID 10 (E): C 176.344 176.344 177.233 -0.889 RESID 10 (E): CA 56.967 56.967 55.741 1.226 RESID 10 (E): CB 30.176 30.176 30.615 -0.439 RESID 10 (E): H 8.488 8.488 8.004 0.484 RESID 29 (A): N 126.204 126.204 124.513 1.691 RESID 29 (A): HA 4.487 4.487 4.567 -0.080 RESID 29 (A): C 176.100 176.100 175.690 0.410 RESID 29 (A): CA 51.192 51.192 51.827 -0.635 RESID 29 (A): CB 20.176 20.176 20.264 -0.088 RESID 29 (A): H 8.570 8.570 8.234 0.336 RESID 30 (A): N 128.202 128.202 128.172 0.030 RESID 30 (A): HA 4.303 4.303 4.368 -0.065 RESID 30 (A): C 176.096 176.096 175.848 0.248 RESID 30 (A): CA 51.956 51.956 51.140 0.816 RESID 30 (A): CB 18.945 18.945 20.457 -1.512 RESID 30 (A): H 8.665 8.665 7.766 0.899 RESID 31 (L): N 120.119 120.119 121.737 -1.618 RESID 31 (L): HA 4.897 4.897 4.494 0.403 RESID 31 (L): C 178.865 178.865 177.227 1.638 RESID 31 (L): CA 52.051 52.051 54.805 -2.754 RESID 31 (L): CB 44.147 44.147 43.275 0.872 RESID 31 (L): H 8.034 8.034 8.316 -0.282 RESID 32 (H): N 122.302 122.302 120.961 1.341 RESID 32 (H): HA 4.186 4.186 4.386 -0.200 RESID 32 (H): C 177.524 177.524 174.240 3.284 RESID 32 (H): H 8.573 8.573 8.345 0.228 RESID 33 (A): HA 4.411 4.411 4.505 -0.094 RESID 33 (A): CA 53.433 53.433 51.296 2.137 RESID 33 (A): CB 20.342 20.342 19.570 0.772 RESID 34 (E): HA 4.684 4.684 4.437 0.247 RESID 34 (E): CA 54.841 54.841 56.375 -1.534 RESID 34 (E): CB 33.102 33.102 30.694 2.408 RESID 35 (G): N 108.193 108.193 109.458 -1.265 RESID 35 (G): H 8.661 8.661 8.278 0.383 RESID 36 (P): HA 4.278 4.278 4.639 -0.361 RESID 36 (P): C 177.885 177.885 176.256 1.629 RESID 36 (P): CA 64.598 64.598 63.185 1.413 RESID 36 (P): CB 31.945 31.945 31.645 0.300 RESID 37 (L): N 117.378 117.378 123.364 -5.986 RESID 37 (L): HA 4.256 4.256 4.490 -0.234 RESID 37 (L): C 174.928 174.928 177.127 -2.199 RESID 37 (L): CA 52.682 52.682 54.332 -1.650 RESID 37 (L): CB 40.999 40.999 42.473 -1.474 RESID 37 (L): H 8.557 8.557 8.217 0.340 RESID 38 (A): N 120.501 120.501 123.264 -2.763 RESID 38 (A): HA 3.476 3.476 4.335 -0.859 RESID 38 (A): C 178.760 178.760 176.950 1.810 RESID 38 (A): CA 53.756 53.756 52.190 1.566 RESID 38 (A): CB 17.949 17.949 19.071 -1.122 RESID 38 (A): H 7.202 7.202 7.664 -0.462 RESID 39 (G): N 108.963 108.963 112.866 -3.903 RESID 39 (G): C 173.272 173.272 173.109 0.163 RESID 39 (G): CA 45.183 45.183 44.491 0.692 RESID 39 (G): H 8.942 8.942 8.403 0.539 RESID 40 (L): N 120.080 120.080 122.329 -2.249 RESID 40 (L): HA 4.830 4.830 4.741 0.089 RESID 40 (L): C 174.422 174.422 175.362 -0.940 RESID 40 (L): CB 41.282 41.282 44.333 -3.050 RESID 40 (L): H 8.216 8.216 8.381 -0.165 RESID 41 (P): HA 4.803 4.803 4.602 0.201 RESID 41 (P): CA 61.528 61.528 62.762 -1.234 RESID 41 (P): CB 31.384 31.384 33.408 -2.024 RESID 42 (V): N 121.846 121.846 119.869 1.977 RESID 42 (V): HA 3.510 3.510 3.798 -0.288 RESID 42 (V): CA 65.888 65.888 63.185 2.703 RESID 42 (V): CB 31.208 31.208 31.630 -0.422 RESID 42 (V): H 7.784 7.784 8.747 -0.963 RESID 43 (T): N 109.158 109.158 113.557 -4.399 RESID 43 (T): HA 4.996 4.996 4.127 0.869 RESID 43 (T): CA 59.964 59.964 63.554 -3.590 RESID 43 (T): CB 12.133 12.133 69.087 -56.954 RESID 43 (T): H 8.911 8.911 8.384 0.527 RESID 44 (R): N 120.175 120.175 117.036 3.139 RESID 44 (R): HA 3.936 3.936 4.387 -0.451 RESID 44 (R): CA 60.596 60.596 55.221 5.375 RESID 44 (R): CB 29.617 29.617 31.189 -1.572 RESID 44 (R): H 9.305 9.305 8.061 1.244 RESID 45 (S): N 114.367 114.367 117.241 -2.874 RESID 45 (S): HA 4.118 4.118 4.480 -0.362 RESID 45 (S): CA 62.355 62.355 57.004 5.351 RESID 45 (S): CB 62.355 62.355 62.755 -0.400 RESID 45 (S): H 8.192 8.192 7.414 0.778 RESID 46 (D): N 120.511 120.511 123.177 -2.666 RESID 46 (D): HA 4.396 4.396 4.276 0.120 RESID 46 (D): C 177.220 177.220 175.955 1.265 RESID 46 (D): CA 58.113 58.113 54.821 3.292 RESID 46 (D): CB 43.287 43.287 39.487 3.800 RESID 46 (D): H 7.354 7.354 9.081 -1.727 RESID 47 (A): N 120.606 120.606 123.542 -2.936 RESID 47 (A): HA 3.736 3.736 4.156 -0.420 RESID 47 (A): C 178.603 178.603 177.269 1.334 RESID 47 (A): CA 54.879 54.879 52.088 2.791 RESID 47 (A): CB 19.739 19.739 17.417 2.322 RESID 47 (A): H 7.838 7.838 8.229 -0.391 RESID 48 (R): N 116.233 116.233 119.045 -2.812 RESID 48 (R): HA 3.796 3.796 3.987 -0.191 RESID 48 (R): C 177.903 177.903 174.882 3.021 RESID 48 (R): CA 61.517 61.517 57.298 4.219 RESID 48 (R): CB 30.351 30.351 29.823 0.528 RESID 48 (R): H 8.060 8.060 7.849 0.211 RESID 49 (V): N 119.026 119.026 118.658 0.368 RESID 49 (V): HA 3.636 3.636 4.546 -0.910 RESID 49 (V): C 177.817 177.817 173.824 3.993 RESID 49 (V): CA 67.018 67.018 59.977 7.041 RESID 49 (V): CB 31.821 31.821 33.096 -1.275 RESID 49 (V): H 7.413 7.413 8.055 -0.642 RESID 50 (L): HA 4.113 4.113 4.518 -0.405 RESID 50 (L): C 180.992 180.992 174.913 6.079 RESID 50 (L): CA 58.382 58.382 53.829 4.553 RESID 50 (L): CB 41.668 41.668 41.684 -0.017 RESID 51 (I): HA 3.698 3.698 4.239 -0.541 RESID 51 (I): C 178.708 178.708 175.283 3.425 RESID 51 (I): CA 65.868 65.868 61.107 4.761 RESID 51 (I): CB 38.755 38.755 38.769 -0.014 RESID 52 (F): N 123.370 123.370 122.576 0.794 RESID 52 (F): HA 4.174 4.174 4.491 -0.317 RESID 52 (F): C 176.998 176.998 176.389 0.609 RESID 52 (F): CA 62.566 62.566 58.266 4.300 RESID 52 (F): CB 39.295 39.295 38.766 0.529 RESID 52 (F): H 8.748 8.748 8.418 0.330 RESID 53 (N): N 117.944 117.944 123.623 -5.679 RESID 53 (N): HA 4.478 4.478 4.597 -0.119 RESID 53 (N): C 178.706 178.706 175.739 2.967 RESID 53 (N): CA 56.027 56.027 54.738 1.289 RESID 53 (N): CB 37.883 37.883 38.555 -0.672 RESID 53 (N): H 8.990 8.990 9.010 -0.020 RESID 54 (E): N 121.168 121.168 116.872 4.296 RESID 54 (E): HA 4.123 4.123 4.468 -0.345 RESID 54 (E): C 177.753 177.753 175.510 2.243 RESID 54 (E): CA 59.415 59.415 56.059 3.356 RESID 54 (E): CB 30.146 30.146 30.133 0.013 RESID 54 (E): H 8.177 8.177 8.066 0.111 RESID 55 (W): N 122.549 122.549 123.753 -1.204 RESID 55 (W): HA 4.018 4.018 4.748 -0.730 RESID 55 (W): C 176.647 176.647 175.508 1.139 RESID 55 (W): CA 61.743 61.743 57.825 3.918 RESID 55 (W): CB 27.960 27.960 27.838 0.122 RESID 55 (W): H 8.160 8.160 8.173 -0.013 RESID 56 (E): N 117.397 117.397 121.832 -4.435 RESID 56 (E): HA 2.962 2.962 4.622 -1.660 RESID 56 (E): C 178.417 178.417 174.457 3.960 RESID 56 (E): CA 59.739 59.739 54.901 4.838 RESID 56 (E): CB 29.601 29.601 31.107 -1.506 RESID 56 (E): H 8.558 8.558 7.863 0.695 RESID 57 (E): HA 4.049 4.049 4.592 -0.543 RESID 57 (E): C 179.462 179.462 176.281 3.181 RESID 57 (E): CA 58.264 58.264 55.834 2.430 RESID 57 (E): CB 29.826 29.826 30.942 -1.116 RESID 58 (R): N 120.321 120.321 120.257 0.064 RESID 58 (R): HA 3.922 3.922 4.039 -0.117 RESID 58 (R): C 178.832 178.832 175.160 3.672 RESID 58 (R): CA 58.846 58.846 55.727 3.119 RESID 58 (R): H 8.420 8.420 8.347 0.073 RESID 59 (K): N 118.447 118.447 119.840 -1.393 RESID 59 (K): HA 3.681 3.681 4.172 -0.491 RESID 59 (K): C 176.846 176.846 176.703 0.143 RESID 59 (K): CA 57.540 57.540 56.589 0.951 RESID 59 (K): CB 30.572 30.572 31.784 -1.212 RESID 59 (K): H 8.436 8.436 8.453 -0.017 RESID 60 (K): N 117.663 117.663 119.106 -1.443 RESID 60 (K): HA 3.817 3.817 4.414 -0.597 RESID 60 (K): C 177.762 177.762 176.941 0.821 RESID 60 (K): CA 59.207 59.207 55.868 3.339 RESID 60 (K): CB 32.269 32.269 32.756 -0.487 RESID 60 (K): H 6.904 6.904 7.866 -0.962 RESID 61 (S): N 110.383 110.383 114.630 -4.247 RESID 61 (S): HA 4.527 4.527 5.010 -0.483 RESID 61 (S): C 174.006 174.006 172.567 1.439 RESID 61 (S): CA 58.671 58.671 57.425 1.246 RESID 61 (S): CB 64.444 64.444 65.907 -1.464 RESID 61 (S): H 7.381 7.381 8.397 -1.016 RESID 62 (E): N 121.734 121.734 121.230 0.504 RESID 62 (E): HA 3.681 3.681 4.685 -1.004 RESID 62 (E): C 172.751 172.751 174.588 -1.837 RESID 62 (E): CA 52.861 52.861 55.590 -2.729 RESID 62 (E): CB 30.206 30.206 30.767 -0.561 RESID 62 (E): H 7.625 7.625 9.431 -1.806 RESID 63 (P): HA 4.267 4.267 5.142 -0.875 RESID 63 (P): C 176.541 176.541 177.022 -0.481 RESID 63 (P): CA 64.621 64.621 61.507 3.114 RESID 63 (P): CB 31.452 31.452 35.443 -3.991 RESID 64 (W): N 115.298 115.298 120.973 -5.675 RESID 64 (W): HA 4.645 4.645 4.796 -0.151 RESID 64 (W): C 176.530 176.530 176.376 0.154 RESID 64 (W): CA 56.604 56.604 57.657 -1.053 RESID 64 (W): CB 28.026 28.026 31.658 -3.632 RESID 64 (W): H 6.837 6.837 8.509 -1.672 RESID 65 (L): N 125.040 125.040 125.486 -0.446 RESID 65 (L): HA 4.149 4.149 4.470 -0.321 RESID 65 (L): C 177.528 177.528 175.332 2.196 RESID 65 (L): CA 56.277 56.277 55.188 1.089 RESID 65 (L): CB 43.152 43.152 42.965 0.187 RESID 65 (L): H 7.252 7.252 8.875 -1.623 RESID 66 (R): N 128.225 128.225 117.484 10.741 RESID 66 (R): HA 4.578 4.578 4.499 0.079 RESID 66 (R): C 175.757 175.757 175.855 -0.098 RESID 66 (R): CA 55.105 55.105 54.575 0.529 RESID 66 (R): CB 31.397 31.397 32.460 -1.063 RESID 66 (R): H 8.892 8.892 7.910 0.982 RESID 67 (L): N 127.896 127.896 121.380 6.516 RESID 67 (L): HA 3.560 3.560 4.068 -0.508 RESID 67 (L): C 175.383 175.383 175.938 -0.555 RESID 67 (L): CA 54.595 54.595 54.587 0.008 RESID 67 (L): H 8.328 8.328 8.407 -0.079 RESID 68 (D): HA 4.719 4.719 4.596 0.123 RESID 68 (D): C 174.373 174.373 175.878 -1.505 RESID 68 (D): CA 52.936 52.936 55.636 -2.700 RESID 68 (D): CB 41.363 41.363 40.809 0.554 RESID 69 (M): N 122.596 122.596 116.807 5.789 RESID 69 (M): HA 4.539 4.539 4.639 -0.100 RESID 69 (M): C 174.798 174.798 175.519 -0.721 RESID 69 (M): CA 53.657 53.657 54.046 -0.389 RESID 69 (M): CB 33.356 33.356 31.924 1.432 RESID 69 (M): H 8.777 8.777 7.869 0.908 RESID 70 (S): N 116.028 116.028 115.081 0.947 RESID 70 (S): HA 4.183 4.183 4.448 -0.265 RESID 70 (S): C 173.995 173.995 175.479 -1.484 RESID 70 (S): CA 58.683 58.683 59.349 -0.666 RESID 70 (S): CB 64.826 64.826 62.628 2.198 RESID 70 (S): H 8.179 8.179 7.635 0.544 RESID 71 (D): N 121.658 121.658 125.083 -3.425 RESID 71 (D): HA 3.788 3.788 4.376 -0.588 RESID 71 (D): C 176.757 176.757 176.024 0.733 RESID 71 (D): CA 57.426 57.426 54.006 3.420 RESID 71 (D): H 8.789 8.789 8.969 -0.180 RESID 72 (K): N 116.258 116.258 121.727 -5.469 RESID 72 (K): HA 3.751 3.751 4.829 -1.078 RESID 72 (K): C 178.882 178.882 174.754 4.128 RESID 72 (K): CA 59.891 59.891 53.402 6.489 RESID 72 (K): CB 32.195 32.195 32.625 -0.430 RESID 72 (K): H 7.876 7.876 7.878 -0.002 RESID 73 (A): HA 3.939 3.939 4.625 -0.686 RESID 73 (A): C 181.112 181.112 177.527 3.585 RESID 73 (A): CA 55.118 55.118 51.387 3.731 RESID 73 (A): CB 17.847 17.847 19.725 -1.878 RESID 74 (I): N 119.583 119.583 116.924 2.659 RESID 74 (I): HA 3.477 3.477 4.441 -0.964 RESID 74 (I): C 177.697 177.697 176.465 1.232 RESID 74 (I): CA 66.112 66.112 61.566 4.546 RESID 74 (I): CB 37.678 37.678 39.104 -1.426 RESID 74 (I): H 8.119 8.119 8.249 -0.130 RESID 75 (F): N 117.768 117.768 114.608 3.160 RESID 75 (F): HA 4.431 4.431 4.797 -0.366 RESID 75 (F): C 177.987 177.987 176.073 1.914 RESID 75 (F): CA 56.968 56.968 54.928 2.040 RESID 75 (F): CB 37.281 37.281 42.237 -4.956 RESID 75 (F): H 8.553 8.553 8.096 0.457 RESID 76 (R): N 117.370 117.370 122.215 -4.845 RESID 76 (R): HA 4.059 4.059 3.999 0.060 RESID 76 (R): C 177.520 177.520 177.898 -0.378 RESID 76 (R): CA 58.690 58.690 60.337 -1.647 RESID 76 (R): CB 30.417 30.417 30.123 0.294 RESID 76 (R): H 7.532 7.532 8.784 -1.252 RESID 77 (R): N 117.482 117.482 119.291 -1.809 RESID 77 (R): HA 3.967 3.967 4.029 -0.062 RESID 77 (R): C 176.168 176.168 178.265 -2.097 RESID 77 (R): CA 57.472 57.472 59.407 -1.935 RESID 77 (R): CB 31.746 31.746 29.738 2.008 RESID 77 (R): H 7.222 7.222 8.320 -1.098 RESID 78 (Y): N 116.126 116.126 122.417 -6.291 RESID 78 (Y): HA 5.333 5.333 4.249 1.084 RESID 78 (Y): C 172.361 172.361 177.996 -5.635 RESID 78 (Y): CB 38.546 38.546 37.959 0.587 RESID 78 (Y): H 8.823 8.823 7.816 1.007 RESID 79 (P): HA 4.441 4.441 3.937 0.504 RESID 79 (P): C 178.491 178.491 179.628 -1.137 RESID 79 (P): CA 64.854 64.854 66.183 -1.329 RESID 79 (P): CB 31.694 31.694 31.080 0.614 RESID 80 (H): N 115.604 115.604 116.969 -1.365 RESID 80 (H): HA 4.549 4.549 4.203 0.346 RESID 80 (H): C 176.202 176.202 177.887 -1.685 RESID 80 (H): CA 58.597 58.597 59.665 -1.068 RESID 80 (H): CB 29.685 29.685 29.664 0.021 RESID 80 (H): H 8.274 8.274 8.047 0.227 RESID 81 (L): N 120.646 120.646 122.009 -1.363 RESID 81 (L): HA 4.228 4.228 4.013 0.215 RESID 81 (L): C 175.906 175.906 178.576 -2.670 RESID 81 (L): CA 54.105 54.105 59.491 -5.386 RESID 81 (L): CB 41.759 41.759 41.792 -0.033 RESID 81 (L): H 7.609 7.609 8.260 -0.651 RESID 82 (R): N 125.478 125.478 119.833 5.645 RESID 82 (R): C 180.927 180.927 178.668 2.259 RESID 82 (R): H 7.079 7.079 8.410 -1.331 N HA C CA CB H RESID 3 (S): 1.285 ----- ----- ----- ----- -0.496 RESID 4 (P): ----- -0.252 -1.547 0.314 -0.703 ----- RESID 5 (L): -1.873 0.033 0.419 0.221 0.249 -0.639 RESID 6 (S): 1.451 0.806 -0.533 0.344 0.649 0.681 RESID 7 (S): 1.873 0.315 0.783 0.906 2.935 1.471 RESID 8 (E): 1.618 0.412 -0.263 -0.445 0.000 0.971 RESID 9 (S): 7.772 0.295 1.267 -1.387 3.463 -0.134 RESID 10 (E): 2.966 -0.310 -0.889 1.226 -0.439 0.484 RESID 29 (A): 1.691 -0.080 0.410 -0.635 -0.088 0.336 RESID 30 (A): 0.030 -0.065 0.248 0.816 -1.512 0.899 RESID 31 (L): -1.618 0.403 1.638 -2.754 0.872 -0.282 RESID 32 (H): 1.341 -0.200 3.284 ----- ----- 0.228 RESID 33 (A): ----- -0.094 ----- 2.137 0.772 ----- RESID 34 (E): ----- 0.247 ----- -1.534 2.408 ----- RESID 35 (G): -1.265 ----- ----- ----- ----- 0.383 RESID 36 (P): ----- -0.361 1.629 1.413 0.300 ----- RESID 37 (L): -5.986 -0.234 -2.199 -1.650 -1.474 0.340 RESID 38 (A): -2.763 -0.859 1.810 1.566 -1.122 -0.462 RESID 39 (G): -3.903 ----- 0.163 0.692 ----- 0.539 RESID 40 (L): -2.249 0.089 -0.940 ----- -3.050 -0.165 RESID 41 (P): ----- 0.201 ----- -1.234 -2.024 ----- RESID 42 (V): 1.977 -0.288 ----- 2.703 -0.422 -0.963 RESID 43 (T): -4.399 0.869 ----- -3.590 -56.954 0.527 RESID 44 (R): 3.139 -0.451 ----- 5.375 -1.572 1.244 RESID 45 (S): -2.874 -0.362 ----- 5.351 -0.400 0.778 RESID 46 (D): -2.666 0.120 1.265 3.292 3.800 -1.727 RESID 47 (A): -2.936 -0.420 1.334 2.791 2.322 -0.391 RESID 48 (R): -2.812 -0.191 3.021 4.219 0.528 0.211 RESID 49 (V): 0.368 -0.910 3.993 7.041 -1.275 -0.642 RESID 50 (L): ----- -0.405 6.079 4.553 -0.017 ----- RESID 51 (I): ----- -0.541 3.425 4.761 -0.014 ----- RESID 52 (F): 0.794 -0.317 0.609 4.300 0.529 0.330 RESID 53 (N): -5.679 -0.119 2.967 1.289 -0.672 -0.020 RESID 54 (E): 4.296 -0.345 2.243 3.356 0.013 0.111 RESID 55 (W): -1.204 -0.730 1.139 3.918 0.122 -0.013 RESID 56 (E): -4.435 -1.660 3.960 4.838 -1.506 0.695 RESID 57 (E): ----- -0.543 3.181 2.430 -1.116 ----- RESID 58 (R): 0.064 -0.117 3.672 3.119 ----- 0.073 RESID 59 (K): -1.393 -0.491 0.143 0.951 -1.212 -0.017 RESID 60 (K): -1.443 -0.597 0.821 3.339 -0.487 -0.962 RESID 61 (S): -4.247 -0.483 1.439 1.246 -1.464 -1.016 RESID 62 (E): 0.504 -1.004 -1.837 -2.729 -0.561 -1.806 RESID 63 (P): ----- -0.875 -0.481 3.114 -3.991 ----- RESID 64 (W): -5.675 -0.151 0.154 -1.053 -3.632 -1.672 RESID 65 (L): -0.446 -0.321 2.196 1.089 0.187 -1.623 RESID 66 (R): 10.741 0.079 -0.098 0.529 -1.063 0.982 RESID 67 (L): 6.516 -0.508 -0.555 0.008 ----- -0.079 RESID 68 (D): ----- 0.123 -1.505 -2.700 0.554 ----- RESID 69 (M): 5.789 -0.100 -0.721 -0.389 1.432 0.908 RESID 70 (S): 0.947 -0.265 -1.484 -0.666 2.198 0.544 RESID 71 (D): -3.425 -0.588 0.733 3.420 ----- -0.180 RESID 72 (K): -5.469 -1.078 4.128 6.489 -0.430 -0.002 RESID 73 (A): ----- -0.686 3.585 3.731 -1.878 ----- RESID 74 (I): 2.659 -0.964 1.232 4.546 -1.426 -0.130 RESID 75 (F): 3.160 -0.366 1.914 2.040 -4.956 0.457 RESID 76 (R): -4.845 0.060 -0.378 -1.647 0.294 -1.252 RESID 77 (R): -1.809 -0.062 -2.097 -1.935 2.008 -1.098 RESID 78 (Y): -6.291 1.084 -5.635 ----- 0.587 1.007 RESID 79 (P): ----- 0.504 -1.137 -1.329 0.614 ----- RESID 80 (H): -1.365 0.346 -1.685 -1.068 0.021 0.227 RESID 81 (L): -1.363 0.215 -2.670 -5.386 -0.033 -0.651 RESID 82 (R): 5.645 ----- 2.259 ----- ----- -1.331 DATA CS_STAT_INFO N RMS: 3.743 ppm Count: 50 Average Difference: 0.356 +/- 3.764 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 62 Average Difference: 0.203 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 2.249 ppm Count: 53 Average Difference: -0.764 +/- 2.135 ppm DATA CS_STAT_INFO CA RMS: 2.946 ppm Count: 57 Average Difference: -1.260 +/- 2.687 ppm DATA CS_STAT_INFO CB RMS: 7.861 ppm Count: 55 Average Difference: 1.265 +/- 7.830 ppm DATA CS_STAT_INFO HN RMS: 0.811 ppm Count: 50 Average Difference: 0.067 +/- 0.817 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 5.309 -0.867 RESID 2 (P): CA 62.895 62.895 62.492 0.403 RESID 2 (P): CB 31.958 31.958 34.226 -2.268 RESID 3 (S): N 117.584 117.584 117.214 0.370 RESID 3 (S): H 8.434 8.434 9.007 -0.573 RESID 4 (P): HA 4.442 4.442 4.605 -0.163 RESID 4 (P): C 176.912 176.912 175.460 1.452 RESID 4 (P): CA 63.325 63.325 62.371 0.954 RESID 4 (P): CB 32.011 32.011 34.192 -2.181 RESID 5 (L): N 121.539 121.539 122.800 -1.261 RESID 5 (L): HA 4.344 4.344 4.627 -0.283 RESID 5 (L): C 177.549 177.549 175.087 2.462 RESID 5 (L): CA 55.395 55.395 55.321 0.074 RESID 5 (L): CB 42.317 42.317 43.284 -0.967 RESID 5 (L): H 8.281 8.281 8.230 0.051 RESID 6 (S): N 116.435 116.435 119.216 -2.781 RESID 6 (S): HA 4.464 4.464 4.638 -0.174 RESID 6 (S): C 174.630 174.630 172.707 1.923 RESID 6 (S): CA 58.262 58.262 58.443 -0.180 RESID 6 (S): CB 63.883 63.883 63.444 0.439 RESID 6 (S): H 8.250 8.250 8.176 0.074 RESID 7 (S): N 117.774 117.774 119.249 -1.475 RESID 7 (S): HA 4.481 4.481 4.544 -0.063 RESID 7 (S): C 174.630 174.630 172.709 1.921 RESID 7 (S): CA 58.511 58.511 57.783 0.728 RESID 7 (S): CB 63.827 63.827 64.826 -0.999 RESID 7 (S): H 8.392 8.392 8.342 0.050 RESID 8 (E): N 122.440 122.440 123.921 -1.481 RESID 8 (E): HA 4.332 4.332 4.609 -0.277 RESID 8 (E): C 176.591 176.591 174.853 1.738 RESID 8 (E): CA 56.846 56.846 55.876 0.970 RESID 8 (E): CB 30.125 30.125 32.796 -2.671 RESID 8 (E): H 8.458 8.458 8.322 0.136 RESID 9 (S): N 116.179 116.179 117.948 -1.769 RESID 9 (S): HA 4.449 4.449 4.635 -0.186 RESID 9 (S): C 174.763 174.763 173.016 1.747 RESID 9 (S): CA 58.455 58.455 57.757 0.698 RESID 9 (S): CB 64.002 64.002 65.342 -1.340 RESID 9 (S): H 8.280 8.280 9.305 -1.025 RESID 10 (E): N 122.989 122.989 122.270 0.719 RESID 10 (E): HA 4.212 4.212 4.466 -0.254 RESID 10 (E): C 176.344 176.344 175.202 1.142 RESID 10 (E): CA 56.967 56.967 56.257 0.710 RESID 10 (E): CB 30.176 30.176 31.532 -1.356 RESID 10 (E): H 8.488 8.488 7.864 0.624 RESID 29 (A): N 126.204 126.204 122.611 3.593 RESID 29 (A): HA 4.487 4.487 4.500 -0.013 RESID 29 (A): C 176.100 176.100 178.019 -1.919 RESID 29 (A): CA 51.192 51.192 52.752 -1.560 RESID 29 (A): CB 20.176 20.176 19.049 1.127 RESID 29 (A): H 8.570 8.570 7.951 0.619 RESID 30 (A): N 128.202 128.202 123.207 4.995 RESID 30 (A): HA 4.303 4.303 4.146 0.157 RESID 30 (A): C 176.096 176.096 177.852 -1.756 RESID 30 (A): CA 51.956 51.956 53.394 -1.438 RESID 30 (A): CB 18.945 18.945 19.277 -0.332 RESID 30 (A): H 8.665 8.665 7.956 0.709 RESID 31 (L): N 120.119 120.119 123.462 -3.343 RESID 31 (L): HA 4.897 4.897 4.287 0.610 RESID 31 (L): C 178.865 178.865 177.066 1.799 RESID 31 (L): CA 52.051 52.051 55.292 -3.241 RESID 31 (L): CB 44.147 44.147 42.909 1.238 RESID 31 (L): H 8.034 8.034 7.727 0.307 RESID 32 (H): N 122.302 122.302 121.656 0.646 RESID 32 (H): HA 4.186 4.186 3.881 0.305 RESID 32 (H): C 177.524 177.524 173.283 4.241 RESID 32 (H): H 8.573 8.573 7.157 1.416 RESID 33 (A): HA 4.411 4.411 4.586 -0.175 RESID 33 (A): CA 53.433 53.433 51.061 2.372 RESID 33 (A): CB 20.342 20.342 19.828 0.514 RESID 34 (E): HA 4.684 4.684 4.421 0.263 RESID 34 (E): CA 54.841 54.841 56.236 -1.395 RESID 34 (E): CB 33.102 33.102 30.630 2.472 RESID 35 (G): N 108.193 108.193 109.655 -1.462 RESID 35 (G): H 8.661 8.661 8.312 0.349 RESID 36 (P): HA 4.278 4.278 4.507 -0.229 RESID 36 (P): C 177.885 177.885 175.647 2.238 RESID 36 (P): CA 64.598 64.598 63.248 1.350 RESID 36 (P): CB 31.945 31.945 32.244 -0.299 RESID 37 (L): N 117.378 117.378 123.899 -6.521 RESID 37 (L): HA 4.256 4.256 4.594 -0.338 RESID 37 (L): C 174.928 174.928 175.375 -0.447 RESID 37 (L): CA 52.682 52.682 55.055 -2.373 RESID 37 (L): CB 40.999 40.999 43.094 -2.095 RESID 37 (L): H 8.557 8.557 8.258 0.299 RESID 38 (A): N 120.501 120.501 127.359 -6.858 RESID 38 (A): HA 3.476 3.476 4.886 -1.410 RESID 38 (A): C 178.760 178.760 175.710 3.050 RESID 38 (A): CA 53.756 53.756 51.265 2.491 RESID 38 (A): CB 17.949 17.949 21.525 -3.576 RESID 38 (A): H 7.202 7.202 8.525 -1.323 RESID 39 (G): N 108.963 108.963 109.752 -0.789 RESID 39 (G): C 173.272 173.272 172.580 0.692 RESID 39 (G): CA 45.183 45.183 45.074 0.109 RESID 39 (G): H 8.942 8.942 8.865 0.077 RESID 40 (L): N 120.080 120.080 126.716 -6.636 RESID 40 (L): HA 4.830 4.830 4.679 0.151 RESID 40 (L): C 174.422 174.422 174.770 -0.348 RESID 40 (L): CB 41.282 41.282 43.201 -1.919 RESID 40 (L): H 8.216 8.216 8.541 -0.325 RESID 41 (P): HA 4.803 4.803 4.437 0.366 RESID 41 (P): CA 61.528 61.528 63.221 -1.693 RESID 41 (P): CB 31.384 31.384 32.377 -0.993 RESID 42 (V): N 121.846 121.846 121.057 0.789 RESID 42 (V): HA 3.510 3.510 3.924 -0.414 RESID 42 (V): CA 65.888 65.888 62.809 3.079 RESID 42 (V): CB 31.208 31.208 31.408 -0.200 RESID 42 (V): H 7.784 7.784 8.421 -0.637 RESID 43 (T): N 109.158 109.158 115.342 -6.184 RESID 43 (T): HA 4.996 4.996 4.191 0.805 RESID 43 (T): CA 59.964 59.964 62.464 -2.500 RESID 43 (T): CB 12.133 12.133 67.438 -55.305 RESID 43 (T): H 8.911 8.911 8.460 0.451 RESID 44 (R): N 120.175 120.175 117.442 2.733 RESID 44 (R): HA 3.936 3.936 4.026 -0.090 RESID 44 (R): CA 60.596 60.596 56.941 3.655 RESID 44 (R): CB 29.617 29.617 29.215 0.402 RESID 44 (R): H 9.305 9.305 8.022 1.283 RESID 45 (S): N 114.367 114.367 115.781 -1.414 RESID 45 (S): HA 4.118 4.118 4.508 -0.390 RESID 45 (S): CA 62.355 62.355 56.810 5.545 RESID 45 (S): CB 62.355 62.355 60.427 1.928 RESID 45 (S): H 8.192 8.192 8.545 -0.353 RESID 46 (D): N 120.511 120.511 122.905 -2.394 RESID 46 (D): HA 4.396 4.396 4.622 -0.226 RESID 46 (D): C 177.220 177.220 174.640 2.580 RESID 46 (D): CA 58.113 58.113 53.613 4.500 RESID 46 (D): CB 43.287 43.287 43.056 0.231 RESID 46 (D): H 7.354 7.354 7.981 -0.627 RESID 47 (A): N 120.606 120.606 121.205 -0.599 RESID 47 (A): HA 3.736 3.736 4.976 -1.240 RESID 47 (A): C 178.603 178.603 175.606 2.997 RESID 47 (A): CA 54.879 54.879 50.770 4.109 RESID 47 (A): CB 19.739 19.739 20.939 -1.200 RESID 47 (A): H 7.838 7.838 8.297 -0.459 RESID 48 (R): N 116.233 116.233 123.582 -7.349 RESID 48 (R): HA 3.796 3.796 4.825 -1.029 RESID 48 (R): C 177.903 177.903 174.177 3.726 RESID 48 (R): CA 61.517 61.517 55.500 6.017 RESID 48 (R): CB 30.351 30.351 33.507 -3.156 RESID 48 (R): H 8.060 8.060 9.159 -1.099 RESID 49 (V): N 119.026 119.026 121.292 -2.266 RESID 49 (V): HA 3.636 3.636 4.519 -0.882 RESID 49 (V): C 177.817 177.817 173.720 4.097 RESID 49 (V): CA 67.018 67.018 60.967 6.051 RESID 49 (V): CB 31.821 31.821 31.631 0.190 RESID 49 (V): H 7.413 7.413 8.308 -0.895 RESID 50 (L): HA 4.113 4.113 4.662 -0.549 RESID 50 (L): C 180.992 180.992 174.765 6.227 RESID 50 (L): CA 58.382 58.382 53.723 4.659 RESID 50 (L): CB 41.668 41.668 42.244 -0.576 RESID 51 (I): HA 3.698 3.698 4.295 -0.597 RESID 51 (I): C 178.708 178.708 175.386 3.322 RESID 51 (I): CA 65.868 65.868 61.023 4.845 RESID 51 (I): CB 38.755 38.755 38.953 -0.198 RESID 52 (F): N 123.370 123.370 120.181 3.189 RESID 52 (F): HA 4.174 4.174 4.376 -0.202 RESID 52 (F): C 176.998 176.998 175.276 1.722 RESID 52 (F): CA 62.566 62.566 58.114 4.452 RESID 52 (F): CB 39.295 39.295 38.913 0.382 RESID 52 (F): H 8.748 8.748 8.454 0.294 RESID 53 (N): N 117.944 117.944 117.208 0.736 RESID 53 (N): HA 4.478 4.478 4.484 -0.006 RESID 53 (N): C 178.706 178.706 175.434 3.272 RESID 53 (N): CA 56.027 56.027 53.357 2.670 RESID 53 (N): CB 37.883 37.883 37.665 0.218 RESID 53 (N): H 8.990 8.990 8.358 0.632 RESID 54 (E): N 121.168 121.168 119.263 1.905 RESID 54 (E): HA 4.123 4.123 4.100 0.023 RESID 54 (E): C 177.753 177.753 176.675 1.078 RESID 54 (E): CA 59.415 59.415 57.890 1.525 RESID 54 (E): CB 30.146 30.146 29.885 0.261 RESID 54 (E): H 8.177 8.177 8.518 -0.341 RESID 55 (W): N 122.549 122.549 120.897 1.652 RESID 55 (W): HA 4.018 4.018 4.712 -0.694 RESID 55 (W): C 176.647 176.647 175.708 0.939 RESID 55 (W): CA 61.743 61.743 57.431 4.312 RESID 55 (W): CB 27.960 27.960 27.935 0.025 RESID 55 (W): H 8.160 8.160 7.933 0.227 RESID 56 (E): N 117.397 117.397 123.066 -5.669 RESID 56 (E): HA 2.962 2.962 4.695 -1.733 RESID 56 (E): C 178.417 178.417 174.759 3.658 RESID 56 (E): CA 59.739 59.739 54.260 5.479 RESID 56 (E): CB 29.601 29.601 29.165 0.436 RESID 56 (E): H 8.558 8.558 7.828 0.730 RESID 57 (E): HA 4.049 4.049 4.397 -0.348 RESID 57 (E): C 179.462 179.462 176.893 2.569 RESID 57 (E): CA 58.264 58.264 56.531 1.733 RESID 57 (E): CB 29.826 29.826 30.060 -0.234 RESID 58 (R): N 120.321 120.321 122.157 -1.836 RESID 58 (R): HA 3.922 3.922 4.135 -0.213 RESID 58 (R): C 178.832 178.832 174.523 4.309 RESID 58 (R): CA 58.846 58.846 55.224 3.623 RESID 58 (R): H 8.420 8.420 8.135 0.285 RESID 59 (K): N 118.447 118.447 120.788 -2.341 RESID 59 (K): HA 3.681 3.681 4.671 -0.990 RESID 59 (K): C 176.846 176.846 175.305 1.541 RESID 59 (K): CA 57.540 57.540 56.310 1.230 RESID 59 (K): CB 30.572 30.572 33.598 -3.026 RESID 59 (K): H 8.436 8.436 8.271 0.165 RESID 60 (K): N 117.663 117.663 122.581 -4.918 RESID 60 (K): HA 3.817 3.817 4.666 -0.849 RESID 60 (K): C 177.762 177.762 175.745 2.017 RESID 60 (K): CA 59.207 59.207 55.843 3.364 RESID 60 (K): CB 32.269 32.269 34.169 -1.899 RESID 60 (K): H 6.904 6.904 8.400 -1.496 RESID 61 (S): N 110.383 110.383 117.774 -7.391 RESID 61 (S): HA 4.527 4.527 4.825 -0.298 RESID 61 (S): C 174.006 174.006 172.423 1.583 RESID 61 (S): CA 58.671 58.671 57.293 1.378 RESID 61 (S): CB 64.444 64.444 66.031 -1.587 RESID 61 (S): H 7.381 7.381 8.285 -0.904 RESID 62 (E): N 121.734 121.734 120.453 1.281 RESID 62 (E): HA 3.681 3.681 4.777 -1.096 RESID 62 (E): C 172.751 172.751 174.820 -2.069 RESID 62 (E): CA 52.861 52.861 55.318 -2.457 RESID 62 (E): CB 30.206 30.206 30.792 -0.586 RESID 62 (E): H 7.625 7.625 9.295 -1.670 RESID 63 (P): HA 4.267 4.267 5.017 -0.750 RESID 63 (P): C 176.541 176.541 176.935 -0.394 RESID 63 (P): CA 64.621 64.621 61.255 3.366 RESID 63 (P): CB 31.452 31.452 35.641 -4.189 RESID 64 (W): N 115.298 115.298 120.844 -5.546 RESID 64 (W): HA 4.645 4.645 4.766 -0.121 RESID 64 (W): C 176.530 176.530 176.524 0.006 RESID 64 (W): CA 56.604 56.604 57.842 -1.238 RESID 64 (W): CB 28.026 28.026 31.510 -3.484 RESID 64 (W): H 6.837 6.837 8.650 -1.813 RESID 65 (L): N 125.040 125.040 125.571 -0.531 RESID 65 (L): HA 4.149 4.149 4.471 -0.322 RESID 65 (L): C 177.528 177.528 175.347 2.181 RESID 65 (L): CA 56.277 56.277 55.169 1.108 RESID 65 (L): CB 43.152 43.152 42.922 0.230 RESID 65 (L): H 7.252 7.252 8.861 -1.609 RESID 66 (R): N 128.225 128.225 117.535 10.690 RESID 66 (R): HA 4.578 4.578 4.500 0.078 RESID 66 (R): C 175.757 175.757 175.851 -0.094 RESID 66 (R): CA 55.105 55.105 54.588 0.517 RESID 66 (R): CB 31.397 31.397 32.472 -1.075 RESID 66 (R): H 8.892 8.892 7.921 0.971 RESID 67 (L): N 127.896 127.896 121.331 6.565 RESID 67 (L): HA 3.560 3.560 4.073 -0.513 RESID 67 (L): C 175.383 175.383 175.937 -0.554 RESID 67 (L): CA 54.595 54.595 54.535 0.060 RESID 67 (L): H 8.328 8.328 8.398 -0.070 RESID 68 (D): HA 4.719 4.719 4.594 0.125 RESID 68 (D): C 174.373 174.373 175.908 -1.535 RESID 68 (D): CA 52.936 52.936 55.647 -2.711 RESID 68 (D): CB 41.363 41.363 40.813 0.550 RESID 69 (M): N 122.596 122.596 116.965 5.631 RESID 69 (M): HA 4.539 4.539 4.617 -0.078 RESID 69 (M): C 174.798 174.798 175.464 -0.666 RESID 69 (M): CA 53.657 53.657 54.083 -0.426 RESID 69 (M): CB 33.356 33.356 32.008 1.348 RESID 69 (M): H 8.777 8.777 7.943 0.834 RESID 70 (S): N 116.028 116.028 114.956 1.072 RESID 70 (S): HA 4.183 4.183 4.446 -0.263 RESID 70 (S): C 173.995 173.995 175.459 -1.464 RESID 70 (S): CA 58.683 58.683 59.359 -0.676 RESID 70 (S): CB 64.826 64.826 62.625 2.201 RESID 70 (S): H 8.179 8.179 7.632 0.547 RESID 71 (D): N 121.658 121.658 125.939 -4.281 RESID 71 (D): HA 3.788 3.788 4.395 -0.607 RESID 71 (D): C 176.757 176.757 175.591 1.166 RESID 71 (D): CA 57.426 57.426 54.032 3.394 RESID 71 (D): H 8.789 8.789 9.078 -0.289 RESID 72 (K): N 116.258 116.258 120.438 -4.180 RESID 72 (K): HA 3.751 3.751 4.861 -1.110 RESID 72 (K): C 178.882 178.882 174.726 4.156 RESID 72 (K): CA 59.891 59.891 53.503 6.388 RESID 72 (K): CB 32.195 32.195 33.362 -1.167 RESID 72 (K): H 7.876 7.876 7.983 -0.107 RESID 73 (A): HA 3.939 3.939 4.689 -0.750 RESID 73 (A): C 181.112 181.112 177.403 3.709 RESID 73 (A): CA 55.118 55.118 51.253 3.865 RESID 73 (A): CB 17.847 17.847 19.874 -2.027 RESID 74 (I): N 119.583 119.583 116.628 2.955 RESID 74 (I): HA 3.477 3.477 4.473 -0.996 RESID 74 (I): C 177.697 177.697 176.480 1.217 RESID 74 (I): CA 66.112 66.112 61.560 4.552 RESID 74 (I): CB 37.678 37.678 39.185 -1.507 RESID 74 (I): H 8.119 8.119 8.128 -0.009 RESID 75 (F): N 117.768 117.768 114.844 2.924 RESID 75 (F): HA 4.431 4.431 4.806 -0.375 RESID 75 (F): C 177.987 177.987 176.379 1.608 RESID 75 (F): CA 56.968 56.968 55.011 1.957 RESID 75 (F): CB 37.281 37.281 42.240 -4.959 RESID 75 (F): H 8.553 8.553 8.083 0.470 RESID 76 (R): N 117.370 117.370 121.940 -4.570 RESID 76 (R): HA 4.059 4.059 4.011 0.048 RESID 76 (R): C 177.520 177.520 178.361 -0.841 RESID 76 (R): CA 58.690 58.690 60.891 -2.201 RESID 76 (R): CB 30.417 30.417 29.851 0.566 RESID 76 (R): H 7.532 7.532 8.758 -1.226 RESID 77 (R): N 117.482 117.482 120.200 -2.718 RESID 77 (R): HA 3.967 3.967 4.012 -0.045 RESID 77 (R): C 176.168 176.168 178.298 -2.130 RESID 77 (R): CA 57.472 57.472 59.370 -1.898 RESID 77 (R): CB 31.746 31.746 29.722 2.024 RESID 77 (R): H 7.222 7.222 8.282 -1.060 RESID 78 (Y): N 116.126 116.126 122.415 -6.289 RESID 78 (Y): HA 5.333 5.333 4.249 1.084 RESID 78 (Y): C 172.361 172.361 177.972 -5.611 RESID 78 (Y): CB 38.546 38.546 37.998 0.548 RESID 78 (Y): H 8.823 8.823 7.808 1.015 RESID 79 (P): HA 4.441 4.441 3.778 0.663 RESID 79 (P): C 178.491 178.491 178.951 -0.460 RESID 79 (P): CA 64.854 64.854 66.344 -1.490 RESID 79 (P): CB 31.694 31.694 31.051 0.643 RESID 80 (H): N 115.604 115.604 117.489 -1.885 RESID 80 (H): HA 4.549 4.549 4.228 0.321 RESID 80 (H): C 176.202 176.202 177.569 -1.367 RESID 80 (H): CA 58.597 58.597 59.516 -0.919 RESID 80 (H): CB 29.685 29.685 29.801 -0.116 RESID 80 (H): H 8.274 8.274 8.162 0.112 RESID 81 (L): N 120.646 120.646 122.164 -1.518 RESID 81 (L): HA 4.228 4.228 3.997 0.231 RESID 81 (L): C 175.906 175.906 178.467 -2.561 RESID 81 (L): CA 54.105 54.105 59.761 -5.656 RESID 81 (L): CB 41.759 41.759 41.811 -0.052 RESID 81 (L): H 7.609 7.609 8.285 -0.676 RESID 82 (R): N 125.478 125.478 119.758 5.720 RESID 82 (R): C 180.927 180.927 178.966 1.961 RESID 82 (R): H 7.079 7.079 8.484 -1.405 N HA C CA CB H RESID 3 (S): 0.370 ----- ----- ----- ----- -0.573 RESID 4 (P): ----- -0.163 1.452 0.954 -2.181 ----- RESID 5 (L): -1.261 -0.283 2.462 0.074 -0.967 0.051 RESID 6 (S): -2.781 -0.174 1.923 -0.180 0.439 0.074 RESID 7 (S): -1.475 -0.063 1.921 0.728 -0.999 0.050 RESID 8 (E): -1.481 -0.277 1.738 0.970 -2.671 0.136 RESID 9 (S): -1.769 -0.186 1.747 0.698 -1.340 -1.025 RESID 10 (E): 0.719 -0.254 1.142 0.710 -1.356 0.624 RESID 29 (A): 3.593 -0.013 -1.919 -1.560 1.127 0.619 RESID 30 (A): 4.995 0.157 -1.756 -1.438 -0.332 0.709 RESID 31 (L): -3.343 0.610 1.799 -3.241 1.238 0.307 RESID 32 (H): 0.646 0.305 4.241 ----- ----- 1.416 RESID 33 (A): ----- -0.175 ----- 2.372 0.514 ----- RESID 34 (E): ----- 0.263 ----- -1.395 2.472 ----- RESID 35 (G): -1.462 ----- ----- ----- ----- 0.349 RESID 36 (P): ----- -0.229 2.238 1.350 -0.299 ----- RESID 37 (L): -6.521 -0.338 -0.447 -2.373 -2.095 0.299 RESID 38 (A): -6.858 -1.410 3.050 2.491 -3.576 -1.323 RESID 39 (G): -0.789 ----- 0.692 0.109 ----- 0.077 RESID 40 (L): -6.636 0.151 -0.348 ----- -1.919 -0.325 RESID 41 (P): ----- 0.366 ----- -1.693 -0.993 ----- RESID 42 (V): 0.789 -0.414 ----- 3.079 -0.200 -0.637 RESID 43 (T): -6.184 0.805 ----- -2.500 -55.305 0.451 RESID 44 (R): 2.733 -0.090 ----- 3.655 0.402 1.283 RESID 45 (S): -1.414 -0.390 ----- 5.545 1.928 -0.353 RESID 46 (D): -2.394 -0.226 2.580 4.500 0.231 -0.627 RESID 47 (A): -0.599 -1.240 2.997 4.109 -1.200 -0.459 RESID 48 (R): -7.349 -1.029 3.726 6.017 -3.156 -1.099 RESID 49 (V): -2.266 -0.882 4.097 6.051 0.190 -0.895 RESID 50 (L): ----- -0.549 6.227 4.659 -0.576 ----- RESID 51 (I): ----- -0.597 3.322 4.845 -0.198 ----- RESID 52 (F): 3.189 -0.202 1.722 4.452 0.382 0.294 RESID 53 (N): 0.736 -0.006 3.272 2.670 0.218 0.632 RESID 54 (E): 1.905 0.023 1.078 1.525 0.261 -0.341 RESID 55 (W): 1.652 -0.694 0.939 4.312 0.025 0.227 RESID 56 (E): -5.669 -1.733 3.658 5.479 0.436 0.730 RESID 57 (E): ----- -0.348 2.569 1.733 -0.234 ----- RESID 58 (R): -1.836 -0.213 4.309 3.623 ----- 0.285 RESID 59 (K): -2.341 -0.990 1.541 1.230 -3.026 0.165 RESID 60 (K): -4.918 -0.849 2.017 3.364 -1.899 -1.496 RESID 61 (S): -7.391 -0.298 1.583 1.378 -1.587 -0.904 RESID 62 (E): 1.281 -1.096 -2.069 -2.457 -0.586 -1.670 RESID 63 (P): ----- -0.750 -0.394 3.366 -4.189 ----- RESID 64 (W): -5.546 -0.121 0.006 -1.238 -3.484 -1.813 RESID 65 (L): -0.531 -0.322 2.181 1.108 0.230 -1.609 RESID 66 (R): 10.690 0.078 -0.094 0.517 -1.075 0.971 RESID 67 (L): 6.565 -0.513 -0.554 0.060 ----- -0.070 RESID 68 (D): ----- 0.125 -1.535 -2.711 0.550 ----- RESID 69 (M): 5.631 -0.078 -0.666 -0.426 1.348 0.834 RESID 70 (S): 1.072 -0.263 -1.464 -0.676 2.201 0.547 RESID 71 (D): -4.281 -0.607 1.166 3.394 ----- -0.289 RESID 72 (K): -4.180 -1.110 4.156 6.388 -1.167 -0.107 RESID 73 (A): ----- -0.750 3.709 3.865 -2.027 ----- RESID 74 (I): 2.955 -0.996 1.217 4.552 -1.507 -0.009 RESID 75 (F): 2.924 -0.375 1.608 1.957 -4.959 0.470 RESID 76 (R): -4.570 0.048 -0.841 -2.201 0.566 -1.226 RESID 77 (R): -2.718 -0.045 -2.130 -1.898 2.024 -1.060 RESID 78 (Y): -6.289 1.084 -5.611 ----- 0.548 1.015 RESID 79 (P): ----- 0.663 -0.460 -1.490 0.643 ----- RESID 80 (H): -1.885 0.321 -1.367 -0.919 -0.116 0.112 RESID 81 (L): -1.518 0.231 -2.561 -5.656 -0.052 -0.676 RESID 82 (R): 5.720 ----- 1.961 ----- ----- -1.405 DATA CS_STAT_INFO N RMS: 4.089 ppm Count: 50 Average Difference: 1.002 +/- 4.005 ppm DATA CS_STAT_INFO HA RMS: 0.602 ppm Count: 62 Average Difference: 0.271 +/- 0.542 ppm DATA CS_STAT_INFO C RMS: 2.478 ppm Count: 53 Average Difference: -1.167 +/- 2.207 ppm DATA CS_STAT_INFO CA RMS: 3.050 ppm Count: 57 Average Difference: -1.302 +/- 2.782 ppm DATA CS_STAT_INFO CB RMS: 7.651 ppm Count: 55 Average Difference: 1.629 +/- 7.545 ppm DATA CS_STAT_INFO HN RMS: 0.815 ppm Count: 50 Average Difference: 0.145 +/- 0.810 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.642 -0.200 RESID 2 (P): CA 62.895 62.895 62.887 0.008 RESID 2 (P): CB 31.958 31.958 33.114 -1.156 RESID 3 (S): N 117.584 117.584 118.859 -1.275 RESID 3 (S): H 8.434 8.434 8.844 -0.410 RESID 4 (P): HA 4.442 4.442 3.850 0.592 RESID 4 (P): C 176.912 176.912 175.591 1.321 RESID 4 (P): CA 63.325 63.325 63.875 -0.550 RESID 4 (P): CB 32.011 32.011 31.519 0.492 RESID 5 (L): N 121.539 121.539 120.741 0.798 RESID 5 (L): HA 4.344 4.344 4.931 -0.587 RESID 5 (L): C 177.549 177.549 175.771 1.778 RESID 5 (L): CA 55.395 55.395 54.533 0.862 RESID 5 (L): CB 42.317 42.317 44.128 -1.811 RESID 5 (L): H 8.281 8.281 8.649 -0.368 RESID 6 (S): N 116.435 116.435 115.782 0.653 RESID 6 (S): HA 4.464 4.464 4.849 -0.385 RESID 6 (S): C 174.630 174.630 172.842 1.788 RESID 6 (S): CA 58.262 58.262 57.677 0.585 RESID 6 (S): CB 63.883 63.883 64.806 -0.924 RESID 6 (S): H 8.250 8.250 8.841 -0.591 RESID 7 (S): N 117.774 117.774 116.908 0.866 RESID 7 (S): HA 4.481 4.481 4.621 -0.140 RESID 7 (S): C 174.630 174.630 172.985 1.645 RESID 7 (S): CA 58.511 58.511 57.486 1.025 RESID 7 (S): CB 63.827 63.827 65.827 -2.000 RESID 7 (S): H 8.392 8.392 8.491 -0.099 RESID 8 (E): N 122.440 122.440 118.797 3.643 RESID 8 (E): HA 4.332 4.332 4.759 -0.427 RESID 8 (E): C 176.591 176.591 174.933 1.658 RESID 8 (E): CA 56.846 56.846 55.716 1.130 RESID 8 (E): CB 30.125 30.125 32.797 -2.672 RESID 8 (E): H 8.458 8.458 8.643 -0.185 RESID 9 (S): N 116.179 116.179 116.149 0.030 RESID 9 (S): HA 4.449 4.449 4.761 -0.312 RESID 9 (S): C 174.763 174.763 172.893 1.870 RESID 9 (S): CA 58.455 58.455 57.414 1.041 RESID 9 (S): CB 64.002 64.002 65.707 -1.705 RESID 9 (S): H 8.280 8.280 9.525 -1.245 RESID 10 (E): N 122.989 122.989 121.011 1.978 RESID 10 (E): HA 4.212 4.212 4.920 -0.708 RESID 10 (E): C 176.344 176.344 174.397 1.947 RESID 10 (E): CA 56.967 56.967 55.517 1.450 RESID 10 (E): CB 30.176 30.176 32.481 -2.305 RESID 10 (E): H 8.488 8.488 8.341 0.147 RESID 29 (A): N 126.204 126.204 122.548 3.656 RESID 29 (A): HA 4.487 4.487 4.871 -0.384 RESID 29 (A): C 176.100 176.100 176.961 -0.861 RESID 29 (A): CA 51.192 51.192 51.889 -0.697 RESID 29 (A): CB 20.176 20.176 21.276 -1.100 RESID 29 (A): H 8.570 8.570 8.185 0.385 RESID 30 (A): N 128.202 128.202 124.907 3.295 RESID 30 (A): HA 4.303 4.303 4.262 0.041 RESID 30 (A): C 176.096 176.096 177.714 -1.618 RESID 30 (A): CA 51.956 51.956 52.929 -0.973 RESID 30 (A): CB 18.945 18.945 18.933 0.012 RESID 30 (A): H 8.665 8.665 8.255 0.410 RESID 31 (L): N 120.119 120.119 122.167 -2.048 RESID 31 (L): HA 4.897 4.897 4.176 0.721 RESID 31 (L): C 178.865 178.865 176.129 2.736 RESID 31 (L): CA 52.051 52.051 54.435 -2.384 RESID 31 (L): CB 44.147 44.147 41.844 2.303 RESID 31 (L): H 8.034 8.034 7.821 0.213 RESID 32 (H): N 122.302 122.302 118.030 4.272 RESID 32 (H): HA 4.186 4.186 4.444 -0.258 RESID 32 (H): C 177.524 177.524 173.589 3.935 RESID 32 (H): H 8.573 8.573 8.237 0.336 RESID 33 (A): HA 4.411 4.411 4.477 -0.066 RESID 33 (A): CA 53.433 53.433 50.877 2.556 RESID 33 (A): CB 20.342 20.342 18.983 1.359 RESID 34 (E): HA 4.684 4.684 4.665 0.019 RESID 34 (E): CA 54.841 54.841 56.317 -1.476 RESID 34 (E): CB 33.102 33.102 30.695 2.407 RESID 35 (G): N 108.193 108.193 108.162 0.031 RESID 35 (G): H 8.661 8.661 8.428 0.233 RESID 36 (P): HA 4.278 4.278 4.674 -0.396 RESID 36 (P): C 177.885 177.885 175.763 2.122 RESID 36 (P): CA 64.598 64.598 63.063 1.535 RESID 36 (P): CB 31.945 31.945 32.901 -0.956 RESID 37 (L): N 117.378 117.378 122.696 -5.318 RESID 37 (L): HA 4.256 4.256 4.824 -0.568 RESID 37 (L): C 174.928 174.928 176.714 -1.786 RESID 37 (L): CA 52.682 52.682 54.316 -1.633 RESID 37 (L): CB 40.999 40.999 44.624 -3.625 RESID 37 (L): H 8.557 8.557 8.815 -0.258 RESID 38 (A): N 120.501 120.501 123.678 -3.177 RESID 38 (A): HA 3.476 3.476 4.956 -1.480 RESID 38 (A): C 178.760 178.760 175.677 3.083 RESID 38 (A): CA 53.756 53.756 51.196 2.560 RESID 38 (A): CB 17.949 17.949 21.641 -3.692 RESID 38 (A): H 7.202 7.202 8.541 -1.339 RESID 39 (G): N 108.963 108.963 109.047 -0.084 RESID 39 (G): C 173.272 173.272 172.959 0.313 RESID 39 (G): CA 45.183 45.183 44.992 0.190 RESID 39 (G): H 8.942 8.942 8.419 0.523 RESID 40 (L): N 120.080 120.080 123.471 -3.391 RESID 40 (L): HA 4.830 4.830 4.571 0.259 RESID 40 (L): C 174.422 174.422 175.263 -0.841 RESID 40 (L): CB 41.282 41.282 43.436 -2.154 RESID 40 (L): H 8.216 8.216 8.384 -0.168 RESID 41 (P): HA 4.803 4.803 4.684 0.119 RESID 41 (P): CA 61.528 61.528 63.340 -1.812 RESID 41 (P): CB 31.384 31.384 33.006 -1.622 RESID 42 (V): N 121.846 121.846 123.500 -1.654 RESID 42 (V): HA 3.510 3.510 4.163 -0.653 RESID 42 (V): CA 65.888 65.888 62.378 3.510 RESID 42 (V): CB 31.208 31.208 32.436 -1.228 RESID 42 (V): H 7.784 7.784 8.670 -0.886 RESID 43 (T): N 109.158 109.158 115.358 -6.200 RESID 43 (T): HA 4.996 4.996 4.130 0.866 RESID 43 (T): CA 59.964 59.964 63.916 -3.952 RESID 43 (T): CB 12.133 12.133 68.520 -56.387 RESID 43 (T): H 8.911 8.911 8.590 0.321 RESID 44 (R): N 120.175 120.175 117.689 2.486 RESID 44 (R): HA 3.936 3.936 4.710 -0.774 RESID 44 (R): CA 60.596 60.596 55.526 5.070 RESID 44 (R): CB 29.617 29.617 31.276 -1.659 RESID 44 (R): H 9.305 9.305 8.139 1.166 RESID 45 (S): N 114.367 114.367 118.211 -3.844 RESID 45 (S): HA 4.118 4.118 4.464 -0.346 RESID 45 (S): CA 62.355 62.355 57.634 4.721 RESID 45 (S): CB 62.355 62.355 60.325 2.030 RESID 45 (S): H 8.192 8.192 7.737 0.455 RESID 46 (D): N 120.511 120.511 122.149 -1.638 RESID 46 (D): HA 4.396 4.396 4.480 -0.084 RESID 46 (D): C 177.220 177.220 175.354 1.866 RESID 46 (D): CA 58.113 58.113 54.514 3.599 RESID 46 (D): CB 43.287 43.287 42.684 0.603 RESID 46 (D): H 7.354 7.354 7.810 -0.456 RESID 47 (A): N 120.606 120.606 122.478 -1.872 RESID 47 (A): HA 3.736 3.736 4.614 -0.878 RESID 47 (A): C 178.603 178.603 177.420 1.183 RESID 47 (A): CA 54.879 54.879 51.318 3.561 RESID 47 (A): CB 19.739 19.739 17.183 2.557 RESID 47 (A): H 7.838 7.838 7.754 0.084 RESID 48 (R): N 116.233 116.233 121.046 -4.813 RESID 48 (R): HA 3.796 3.796 4.482 -0.686 RESID 48 (R): C 177.903 177.903 176.224 1.679 RESID 48 (R): CA 61.517 61.517 56.645 4.872 RESID 48 (R): CB 30.351 30.351 30.796 -0.445 RESID 48 (R): H 8.060 8.060 8.344 -0.284 RESID 49 (V): N 119.026 119.026 117.636 1.390 RESID 49 (V): HA 3.636 3.636 4.539 -0.903 RESID 49 (V): C 177.817 177.817 174.617 3.200 RESID 49 (V): CA 67.018 67.018 59.173 7.845 RESID 49 (V): CB 31.821 31.821 31.658 0.163 RESID 49 (V): H 7.413 7.413 7.797 -0.384 RESID 50 (L): HA 4.113 4.113 4.512 -0.399 RESID 50 (L): C 180.992 180.992 174.931 6.061 RESID 50 (L): CA 58.382 58.382 53.629 4.753 RESID 50 (L): CB 41.668 41.668 41.776 -0.108 RESID 51 (I): HA 3.698 3.698 4.324 -0.626 RESID 51 (I): C 178.708 178.708 174.816 3.892 RESID 51 (I): CA 65.868 65.868 61.339 4.529 RESID 51 (I): CB 38.755 38.755 38.427 0.328 RESID 52 (F): N 123.370 123.370 122.358 1.012 RESID 52 (F): HA 4.174 4.174 4.622 -0.448 RESID 52 (F): C 176.998 176.998 174.866 2.132 RESID 52 (F): CA 62.566 62.566 57.345 5.221 RESID 52 (F): CB 39.295 39.295 39.726 -0.431 RESID 52 (F): H 8.748 8.748 7.791 0.957 RESID 53 (N): N 117.944 117.944 117.111 0.833 RESID 53 (N): HA 4.478 4.478 4.427 0.051 RESID 53 (N): C 178.706 178.706 173.852 4.854 RESID 53 (N): CA 56.027 56.027 54.103 1.924 RESID 53 (N): CB 37.883 37.883 37.819 0.064 RESID 53 (N): H 8.990 8.990 8.782 0.208 RESID 54 (E): N 121.168 121.168 117.902 3.266 RESID 54 (E): HA 4.123 4.123 4.412 -0.289 RESID 54 (E): C 177.753 177.753 175.367 2.386 RESID 54 (E): CA 59.415 59.415 55.786 3.629 RESID 54 (E): CB 30.146 30.146 29.647 0.499 RESID 54 (E): H 8.177 8.177 8.293 -0.116 RESID 55 (W): N 122.549 122.549 126.206 -3.657 RESID 55 (W): HA 4.018 4.018 4.888 -0.870 RESID 55 (W): C 176.647 176.647 175.282 1.365 RESID 55 (W): CA 61.743 61.743 57.973 3.770 RESID 55 (W): CB 27.960 27.960 30.470 -2.510 RESID 55 (W): H 8.160 8.160 8.532 -0.372 RESID 56 (E): N 117.397 117.397 120.026 -2.629 RESID 56 (E): HA 2.962 2.962 4.610 -1.648 RESID 56 (E): C 178.417 178.417 174.252 4.165 RESID 56 (E): CA 59.739 59.739 54.726 5.013 RESID 56 (E): CB 29.601 29.601 31.476 -1.875 RESID 56 (E): H 8.558 8.558 8.097 0.461 RESID 57 (E): HA 4.049 4.049 4.461 -0.412 RESID 57 (E): C 179.462 179.462 175.799 3.663 RESID 57 (E): CA 58.264 58.264 56.198 2.066 RESID 57 (E): CB 29.826 29.826 28.110 1.716 RESID 58 (R): N 120.321 120.321 123.253 -2.932 RESID 58 (R): HA 3.922 3.922 4.097 -0.175 RESID 58 (R): C 178.832 178.832 174.344 4.488 RESID 58 (R): CA 58.846 58.846 56.003 2.843 RESID 58 (R): H 8.420 8.420 8.111 0.309 RESID 59 (K): N 118.447 118.447 121.502 -3.055 RESID 59 (K): HA 3.681 3.681 4.661 -0.980 RESID 59 (K): C 176.846 176.846 175.248 1.598 RESID 59 (K): CA 57.540 57.540 55.839 1.701 RESID 59 (K): CB 30.572 30.572 34.345 -3.773 RESID 59 (K): H 8.436 8.436 8.294 0.142 RESID 60 (K): N 117.663 117.663 120.099 -2.436 RESID 60 (K): HA 3.817 3.817 4.603 -0.786 RESID 60 (K): C 177.762 177.762 176.169 1.593 RESID 60 (K): CA 59.207 59.207 56.058 3.149 RESID 60 (K): CB 32.269 32.269 33.691 -1.422 RESID 60 (K): H 6.904 6.904 8.423 -1.519 RESID 61 (S): N 110.383 110.383 115.529 -5.146 RESID 61 (S): HA 4.527 4.527 5.094 -0.567 RESID 61 (S): C 174.006 174.006 172.822 1.184 RESID 61 (S): CA 58.671 58.671 57.191 1.480 RESID 61 (S): CB 64.444 64.444 65.467 -1.023 RESID 61 (S): H 7.381 7.381 8.428 -1.047 RESID 62 (E): N 121.734 121.734 122.511 -0.777 RESID 62 (E): HA 3.681 3.681 4.658 -0.977 RESID 62 (E): C 172.751 172.751 174.635 -1.884 RESID 62 (E): CA 52.861 52.861 55.621 -2.760 RESID 62 (E): CB 30.206 30.206 30.777 -0.571 RESID 62 (E): H 7.625 7.625 9.458 -1.833 RESID 63 (P): HA 4.267 4.267 5.071 -0.804 RESID 63 (P): C 176.541 176.541 176.919 -0.378 RESID 63 (P): CA 64.621 64.621 61.662 2.959 RESID 63 (P): CB 31.452 31.452 35.800 -4.348 RESID 64 (W): N 115.298 115.298 121.012 -5.714 RESID 64 (W): HA 4.645 4.645 4.797 -0.152 RESID 64 (W): C 176.530 176.530 176.352 0.178 RESID 64 (W): CA 56.604 56.604 57.703 -1.099 RESID 64 (W): CB 28.026 28.026 31.560 -3.534 RESID 64 (W): H 6.837 6.837 8.538 -1.701 RESID 65 (L): N 125.040 125.040 125.608 -0.568 RESID 65 (L): HA 4.149 4.149 4.488 -0.339 RESID 65 (L): C 177.528 177.528 175.857 1.671 RESID 65 (L): CA 56.277 56.277 55.291 0.986 RESID 65 (L): CB 43.152 43.152 43.096 0.056 RESID 65 (L): H 7.252 7.252 8.851 -1.599 RESID 66 (R): N 128.225 128.225 117.563 10.662 RESID 66 (R): HA 4.578 4.578 4.521 0.057 RESID 66 (R): C 175.757 175.757 175.778 -0.021 RESID 66 (R): CA 55.105 55.105 54.733 0.372 RESID 66 (R): CB 31.397 31.397 33.446 -2.049 RESID 66 (R): H 8.892 8.892 7.941 0.951 RESID 67 (L): N 127.896 127.896 121.915 5.981 RESID 67 (L): HA 3.560 3.560 4.087 -0.527 RESID 67 (L): C 175.383 175.383 175.659 -0.276 RESID 67 (L): CA 54.595 54.595 54.662 -0.067 RESID 67 (L): H 8.328 8.328 8.354 -0.026 RESID 68 (D): HA 4.719 4.719 4.592 0.127 RESID 68 (D): C 174.373 174.373 175.900 -1.527 RESID 68 (D): CA 52.936 52.936 55.657 -2.721 RESID 68 (D): CB 41.363 41.363 40.815 0.548 RESID 69 (M): N 122.596 122.596 116.912 5.684 RESID 69 (M): HA 4.539 4.539 4.619 -0.080 RESID 69 (M): C 174.798 174.798 175.486 -0.688 RESID 69 (M): CA 53.657 53.657 54.080 -0.423 RESID 69 (M): CB 33.356 33.356 31.978 1.378 RESID 69 (M): H 8.777 8.777 7.959 0.818 RESID 70 (S): N 116.028 116.028 114.988 1.040 RESID 70 (S): HA 4.183 4.183 4.452 -0.269 RESID 70 (S): C 173.995 173.995 175.468 -1.473 RESID 70 (S): CA 58.683 58.683 59.339 -0.656 RESID 70 (S): CB 64.826 64.826 62.627 2.199 RESID 70 (S): H 8.179 8.179 7.571 0.608 RESID 71 (D): N 121.658 121.658 124.994 -3.336 RESID 71 (D): HA 3.788 3.788 4.381 -0.593 RESID 71 (D): C 176.757 176.757 175.909 0.848 RESID 71 (D): CA 57.426 57.426 54.010 3.416 RESID 71 (D): H 8.789 8.789 8.948 -0.159 RESID 72 (K): N 116.258 116.258 121.219 -4.961 RESID 72 (K): HA 3.751 3.751 4.860 -1.109 RESID 72 (K): C 178.882 178.882 174.606 4.276 RESID 72 (K): CA 59.891 59.891 53.208 6.683 RESID 72 (K): CB 32.195 32.195 32.962 -0.767 RESID 72 (K): H 7.876 7.876 7.887 -0.011 RESID 73 (A): HA 3.939 3.939 4.717 -0.778 RESID 73 (A): C 181.112 181.112 177.523 3.589 RESID 73 (A): CA 55.118 55.118 51.238 3.880 RESID 73 (A): CB 17.847 17.847 19.785 -1.938 RESID 74 (I): N 119.583 119.583 116.265 3.318 RESID 74 (I): HA 3.477 3.477 4.471 -0.994 RESID 74 (I): C 177.697 177.697 176.372 1.325 RESID 74 (I): CA 66.112 66.112 61.342 4.770 RESID 74 (I): CB 37.678 37.678 39.165 -1.487 RESID 74 (I): H 8.119 8.119 8.401 -0.282 RESID 75 (F): N 117.768 117.768 114.579 3.189 RESID 75 (F): HA 4.431 4.431 4.799 -0.368 RESID 75 (F): C 177.987 177.987 176.048 1.939 RESID 75 (F): CA 56.968 56.968 54.972 1.996 RESID 75 (F): CB 37.281 37.281 42.256 -4.975 RESID 75 (F): H 8.553 8.553 8.055 0.498 RESID 76 (R): N 117.370 117.370 122.091 -4.721 RESID 76 (R): HA 4.059 4.059 4.038 0.021 RESID 76 (R): C 177.520 177.520 177.801 -0.281 RESID 76 (R): CA 58.690 58.690 60.286 -1.596 RESID 76 (R): CB 30.417 30.417 30.158 0.259 RESID 76 (R): H 7.532 7.532 8.811 -1.279 RESID 77 (R): N 117.482 117.482 118.316 -0.834 RESID 77 (R): HA 3.967 3.967 4.036 -0.069 RESID 77 (R): C 176.168 176.168 178.143 -1.975 RESID 77 (R): CA 57.472 57.472 58.876 -1.404 RESID 77 (R): CB 31.746 31.746 29.684 2.062 RESID 77 (R): H 7.222 7.222 8.255 -1.033 RESID 78 (Y): N 116.126 116.126 124.064 -7.938 RESID 78 (Y): HA 5.333 5.333 4.230 1.103 RESID 78 (Y): C 172.361 172.361 178.030 -5.669 RESID 78 (Y): CB 38.546 38.546 37.971 0.575 RESID 78 (Y): H 8.823 8.823 7.953 0.870 RESID 79 (P): HA 4.441 4.441 3.967 0.474 RESID 79 (P): C 178.491 178.491 179.666 -1.175 RESID 79 (P): CA 64.854 64.854 66.140 -1.286 RESID 79 (P): CB 31.694 31.694 31.043 0.652 RESID 80 (H): N 115.604 115.604 116.656 -1.052 RESID 80 (H): HA 4.549 4.549 4.272 0.277 RESID 80 (H): C 176.202 176.202 177.931 -1.729 RESID 80 (H): CA 58.597 58.597 58.664 -0.067 RESID 80 (H): CB 29.685 29.685 29.283 0.402 RESID 80 (H): H 8.274 8.274 8.023 0.251 RESID 81 (L): N 120.646 120.646 122.156 -1.510 RESID 81 (L): HA 4.228 4.228 3.999 0.229 RESID 81 (L): C 175.906 175.906 178.769 -2.863 RESID 81 (L): CA 54.105 54.105 59.715 -5.610 RESID 81 (L): CB 41.759 41.759 41.774 -0.015 RESID 81 (L): H 7.609 7.609 8.320 -0.711 RESID 82 (R): N 125.478 125.478 119.499 5.979 RESID 82 (R): C 180.927 180.927 178.690 2.237 RESID 82 (R): H 7.079 7.079 8.428 -1.349 N HA C CA CB H RESID 3 (S): -1.275 ----- ----- ----- ----- -0.410 RESID 4 (P): ----- 0.592 1.321 -0.550 0.492 ----- RESID 5 (L): 0.798 -0.587 1.778 0.862 -1.811 -0.368 RESID 6 (S): 0.653 -0.385 1.788 0.585 -0.924 -0.591 RESID 7 (S): 0.866 -0.140 1.645 1.025 -2.000 -0.099 RESID 8 (E): 3.643 -0.427 1.658 1.130 -2.672 -0.185 RESID 9 (S): 0.030 -0.312 1.870 1.041 -1.705 -1.245 RESID 10 (E): 1.978 -0.708 1.947 1.450 -2.305 0.147 RESID 29 (A): 3.656 -0.384 -0.861 -0.697 -1.100 0.385 RESID 30 (A): 3.295 0.041 -1.618 -0.973 0.012 0.410 RESID 31 (L): -2.048 0.721 2.736 -2.384 2.303 0.213 RESID 32 (H): 4.272 -0.258 3.935 ----- ----- 0.336 RESID 33 (A): ----- -0.066 ----- 2.556 1.359 ----- RESID 34 (E): ----- 0.019 ----- -1.476 2.407 ----- RESID 35 (G): 0.031 ----- ----- ----- ----- 0.233 RESID 36 (P): ----- -0.396 2.122 1.535 -0.956 ----- RESID 37 (L): -5.318 -0.568 -1.786 -1.633 -3.625 -0.258 RESID 38 (A): -3.177 -1.480 3.083 2.560 -3.692 -1.339 RESID 39 (G): -0.084 ----- 0.313 0.190 ----- 0.523 RESID 40 (L): -3.391 0.259 -0.841 ----- -2.154 -0.168 RESID 41 (P): ----- 0.119 ----- -1.812 -1.622 ----- RESID 42 (V): -1.654 -0.653 ----- 3.510 -1.228 -0.886 RESID 43 (T): -6.200 0.866 ----- -3.952 -56.387 0.321 RESID 44 (R): 2.486 -0.774 ----- 5.070 -1.659 1.166 RESID 45 (S): -3.844 -0.346 ----- 4.721 2.030 0.455 RESID 46 (D): -1.638 -0.084 1.866 3.599 0.603 -0.456 RESID 47 (A): -1.872 -0.878 1.183 3.561 2.557 0.084 RESID 48 (R): -4.813 -0.686 1.679 4.872 -0.445 -0.284 RESID 49 (V): 1.390 -0.903 3.200 7.845 0.163 -0.384 RESID 50 (L): ----- -0.399 6.061 4.753 -0.108 ----- RESID 51 (I): ----- -0.626 3.892 4.529 0.328 ----- RESID 52 (F): 1.012 -0.448 2.132 5.221 -0.431 0.957 RESID 53 (N): 0.833 0.051 4.854 1.924 0.064 0.208 RESID 54 (E): 3.266 -0.289 2.386 3.629 0.499 -0.116 RESID 55 (W): -3.657 -0.870 1.365 3.770 -2.510 -0.372 RESID 56 (E): -2.629 -1.648 4.165 5.013 -1.875 0.461 RESID 57 (E): ----- -0.412 3.663 2.066 1.716 ----- RESID 58 (R): -2.932 -0.175 4.488 2.843 ----- 0.309 RESID 59 (K): -3.055 -0.980 1.598 1.701 -3.773 0.142 RESID 60 (K): -2.436 -0.786 1.593 3.149 -1.422 -1.519 RESID 61 (S): -5.146 -0.567 1.184 1.480 -1.023 -1.047 RESID 62 (E): -0.777 -0.977 -1.884 -2.760 -0.571 -1.833 RESID 63 (P): ----- -0.804 -0.378 2.959 -4.348 ----- RESID 64 (W): -5.714 -0.152 0.178 -1.099 -3.534 -1.701 RESID 65 (L): -0.568 -0.339 1.671 0.986 0.056 -1.599 RESID 66 (R): 10.662 0.057 -0.021 0.372 -2.049 0.951 RESID 67 (L): 5.981 -0.527 -0.276 -0.067 ----- -0.026 RESID 68 (D): ----- 0.127 -1.527 -2.721 0.548 ----- RESID 69 (M): 5.684 -0.080 -0.688 -0.423 1.378 0.818 RESID 70 (S): 1.040 -0.269 -1.473 -0.656 2.199 0.608 RESID 71 (D): -3.336 -0.593 0.848 3.416 ----- -0.159 RESID 72 (K): -4.961 -1.109 4.276 6.683 -0.767 -0.011 RESID 73 (A): ----- -0.778 3.589 3.880 -1.938 ----- RESID 74 (I): 3.318 -0.994 1.325 4.770 -1.487 -0.282 RESID 75 (F): 3.189 -0.368 1.939 1.996 -4.975 0.498 RESID 76 (R): -4.721 0.021 -0.281 -1.596 0.259 -1.279 RESID 77 (R): -0.834 -0.069 -1.975 -1.404 2.062 -1.033 RESID 78 (Y): -7.938 1.103 -5.669 ----- 0.575 0.870 RESID 79 (P): ----- 0.474 -1.175 -1.286 0.652 ----- RESID 80 (H): -1.052 0.277 -1.729 -0.067 0.402 0.251 RESID 81 (L): -1.510 0.229 -2.863 -5.610 -0.015 -0.711 RESID 82 (R): 5.979 ----- 2.237 ----- ----- -1.349 DATA CS_STAT_INFO N RMS: 3.720 ppm Count: 50 Average Difference: 0.450 +/- 3.731 ppm DATA CS_STAT_INFO HA RMS: 0.612 ppm Count: 62 Average Difference: 0.312 +/- 0.531 ppm DATA CS_STAT_INFO C RMS: 2.498 ppm Count: 53 Average Difference: -1.142 +/- 2.243 ppm DATA CS_STAT_INFO CA RMS: 3.080 ppm Count: 57 Average Difference: -1.405 +/- 2.766 ppm DATA CS_STAT_INFO CB RMS: 7.839 ppm Count: 55 Average Difference: 1.702 +/- 7.722 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 50 Average Difference: 0.187 +/- 0.754 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.442 4.442 4.935 -0.493 RESID 2 (P): CA 62.895 62.895 63.333 -0.438 RESID 2 (P): CB 31.958 31.958 32.203 -0.245 RESID 3 (S): N 117.584 117.584 116.700 0.884 RESID 3 (S): H 8.434 8.434 8.302 0.132 RESID 4 (P): HA 4.442 4.442 4.738 -0.296 RESID 4 (P): C 176.912 176.912 175.714 1.198 RESID 4 (P): CA 63.325 63.325 62.581 0.744 RESID 4 (P): CB 32.011 32.011 34.116 -2.105 RESID 5 (L): N 121.539 121.539 121.808 -0.269 RESID 5 (L): HA 4.344 4.344 4.808 -0.464 RESID 5 (L): C 177.549 177.549 175.008 2.541 RESID 5 (L): CA 55.395 55.395 55.382 0.013 RESID 5 (L): CB 42.317 42.317 43.531 -1.214 RESID 5 (L): H 8.281 8.281 8.513 -0.232 RESID 6 (S): N 116.435 116.435 119.567 -3.132 RESID 6 (S): HA 4.464 4.464 4.419 0.045 RESID 6 (S): C 174.630 174.630 172.373 2.257 RESID 6 (S): CA 58.262 58.262 57.952 0.310 RESID 6 (S): CB 63.883 63.883 64.443 -0.560 RESID 6 (S): H 8.250 8.250 8.352 -0.102 RESID 7 (S): N 117.774 117.774 118.675 -0.901 RESID 7 (S): HA 4.481 4.481 4.499 -0.018 RESID 7 (S): C 174.630 174.630 172.471 2.159 RESID 7 (S): CA 58.511 58.511 57.551 0.960 RESID 7 (S): CB 63.827 63.827 66.269 -2.442 RESID 7 (S): H 8.392 8.392 8.584 -0.192 RESID 8 (E): N 122.440 122.440 120.511 1.929 RESID 8 (E): HA 4.332 4.332 4.601 -0.269 RESID 8 (E): C 176.591 176.591 174.348 2.243 RESID 8 (E): CA 56.846 56.846 55.336 1.510 RESID 8 (E): CB 30.125 30.125 32.477 -2.352 RESID 8 (E): H 8.458 8.458 7.859 0.599 RESID 9 (S): N 116.179 116.179 115.372 0.807 RESID 9 (S): HA 4.449 4.449 4.785 -0.336 RESID 9 (S): C 174.763 174.763 173.105 1.658 RESID 9 (S): CA 58.455 58.455 57.306 1.149 RESID 9 (S): CB 64.002 64.002 66.375 -2.373 RESID 9 (S): H 8.280 8.280 9.076 -0.796 RESID 10 (E): N 122.989 122.989 120.099 2.890 RESID 10 (E): HA 4.212 4.212 5.006 -0.794 RESID 10 (E): C 176.344 176.344 174.843 1.501 RESID 10 (E): CA 56.967 56.967 56.182 0.784 RESID 10 (E): CB 30.176 30.176 31.395 -1.219 RESID 10 (E): H 8.488 8.488 8.726 -0.238 RESID 29 (A): N 126.204 126.204 124.964 1.240 RESID 29 (A): HA 4.487 4.487 4.480 0.007 RESID 29 (A): C 176.100 176.100 176.664 -0.564 RESID 29 (A): CA 51.192 51.192 52.496 -1.304 RESID 29 (A): CB 20.176 20.176 20.460 -0.284 RESID 29 (A): H 8.570 8.570 8.475 0.095 RESID 30 (A): N 128.202 128.202 128.858 -0.656 RESID 30 (A): HA 4.303 4.303 4.424 -0.121 RESID 30 (A): C 176.096 176.096 177.089 -0.993 RESID 30 (A): CA 51.956 51.956 52.210 -0.254 RESID 30 (A): CB 18.945 18.945 19.521 -0.577 RESID 30 (A): H 8.665 8.665 8.428 0.237 RESID 31 (L): N 120.119 120.119 121.036 -0.917 RESID 31 (L): HA 4.897 4.897 5.233 -0.336 RESID 31 (L): C 178.865 178.865 176.540 2.325 RESID 31 (L): CA 52.051 52.051 53.670 -1.619 RESID 31 (L): CB 44.147 44.147 43.477 0.670 RESID 31 (L): H 8.034 8.034 7.581 0.453 RESID 32 (H): N 122.302 122.302 119.113 3.189 RESID 32 (H): HA 4.186 4.186 5.078 -0.892 RESID 32 (H): C 177.524 177.524 173.695 3.829 RESID 32 (H): H 8.573 8.573 9.409 -0.836 RESID 33 (A): HA 4.411 4.411 5.049 -0.638 RESID 33 (A): CA 53.433 53.433 51.241 2.192 RESID 33 (A): CB 20.342 20.342 19.357 0.985 RESID 34 (E): HA 4.684 4.684 4.846 -0.162 RESID 34 (E): CA 54.841 54.841 56.523 -1.682 RESID 34 (E): CB 33.102 33.102 30.735 2.367 RESID 35 (G): N 108.193 108.193 108.889 -0.696 RESID 35 (G): H 8.661 8.661 8.418 0.243 RESID 36 (P): HA 4.278 4.278 4.858 -0.580 RESID 36 (P): C 177.885 177.885 175.421 2.464 RESID 36 (P): CA 64.598 64.598 62.775 1.823 RESID 36 (P): CB 31.945 31.945 32.596 -0.651 RESID 37 (L): N 117.378 117.378 119.298 -1.920 RESID 37 (L): HA 4.256 4.256 4.713 -0.457 RESID 37 (L): C 174.928 174.928 176.047 -1.119 RESID 37 (L): CA 52.682 52.682 54.045 -1.363 RESID 37 (L): CB 40.999 40.999 41.959 -0.960 RESID 37 (L): H 8.557 8.557 8.051 0.506 RESID 38 (A): N 120.501 120.501 122.582 -2.081 RESID 38 (A): HA 3.476 3.476 4.052 -0.576 RESID 38 (A): C 178.760 178.760 177.745 1.015 RESID 38 (A): CA 53.756 53.756 52.136 1.621 RESID 38 (A): CB 17.949 17.949 19.009 -1.060 RESID 38 (A): H 7.202 7.202 8.625 -1.423 RESID 39 (G): N 108.963 108.963 107.717 1.246 RESID 39 (G): C 173.272 173.272 175.553 -2.281 RESID 39 (G): CA 45.183 45.183 45.921 -0.738 RESID 39 (G): H 8.942 8.942 8.746 0.196 RESID 40 (L): N 120.080 120.080 120.875 -0.795 RESID 40 (L): HA 4.830 4.830 4.138 0.692 RESID 40 (L): C 174.422 174.422 176.930 -2.508 RESID 40 (L): CB 41.282 41.282 42.001 -0.719 RESID 40 (L): H 8.216 8.216 8.490 -0.274 RESID 41 (P): HA 4.803 4.803 4.390 0.413 RESID 41 (P): CA 61.528 61.528 63.254 -1.726 RESID 41 (P): CB 31.384 31.384 32.325 -0.941 RESID 42 (V): N 121.846 121.846 119.814 2.032 RESID 42 (V): HA 3.510 3.510 4.196 -0.686 RESID 42 (V): CA 65.888 65.888 61.849 4.039 RESID 42 (V): CB 31.208 31.208 33.179 -1.971 RESID 42 (V): H 7.784 7.784 7.687 0.097 RESID 43 (T): N 109.158 109.158 116.218 -7.060 RESID 43 (T): HA 4.996 4.996 4.063 0.933 RESID 43 (T): CA 59.964 59.964 64.962 -4.998 RESID 43 (T): CB 12.133 12.133 69.023 -56.890 RESID 43 (T): H 8.911 8.911 7.751 1.160 RESID 44 (R): N 120.175 120.175 115.996 4.179 RESID 44 (R): HA 3.936 3.936 4.413 -0.477 RESID 44 (R): CA 60.596 60.596 55.487 5.109 RESID 44 (R): CB 29.617 29.617 30.271 -0.654 RESID 44 (R): H 9.305 9.305 8.471 0.834 RESID 45 (S): N 114.367 114.367 119.566 -5.199 RESID 45 (S): HA 4.118 4.118 4.545 -0.427 RESID 45 (S): CA 62.355 62.355 57.063 5.292 RESID 45 (S): CB 62.355 62.355 60.692 1.663 RESID 45 (S): H 8.192 8.192 7.737 0.455 RESID 46 (D): N 120.511 120.511 127.656 -7.145 RESID 46 (D): HA 4.396 4.396 4.743 -0.347 RESID 46 (D): C 177.220 177.220 174.538 2.682 RESID 46 (D): CA 58.113 58.113 54.044 4.069 RESID 46 (D): CB 43.287 43.287 42.531 0.756 RESID 46 (D): H 7.354 7.354 8.359 -1.005 RESID 47 (A): N 120.606 120.606 130.591 -9.985 RESID 47 (A): HA 3.736 3.736 4.375 -0.639 RESID 47 (A): C 178.603 178.603 176.801 1.802 RESID 47 (A): CA 54.879 54.879 52.386 2.493 RESID 47 (A): CB 19.739 19.739 19.992 -0.253 RESID 47 (A): H 7.838 7.838 8.316 -0.478 RESID 48 (R): N 116.233 116.233 124.803 -8.570 RESID 48 (R): HA 3.796 3.796 3.919 -0.123 RESID 48 (R): C 177.903 177.903 174.735 3.168 RESID 48 (R): CA 61.517 61.517 56.186 5.331 RESID 48 (R): CB 30.351 30.351 31.000 -0.649 RESID 48 (R): H 8.060 8.060 7.962 0.098 RESID 49 (V): N 119.026 119.026 119.597 -0.571 RESID 49 (V): HA 3.636 3.636 4.513 -0.877 RESID 49 (V): C 177.817 177.817 174.215 3.602 RESID 49 (V): CA 67.018 67.018 60.834 6.184 RESID 49 (V): CB 31.821 31.821 31.457 0.364 RESID 49 (V): H 7.413 7.413 8.006 -0.593 RESID 50 (L): HA 4.113 4.113 4.646 -0.533 RESID 50 (L): C 180.992 180.992 174.646 6.346 RESID 50 (L): CA 58.382 58.382 53.130 5.252 RESID 50 (L): CB 41.668 41.668 42.165 -0.497 RESID 51 (I): HA 3.698 3.698 4.210 -0.512 RESID 51 (I): C 178.708 178.708 175.084 3.624 RESID 51 (I): CA 65.868 65.868 61.215 4.652 RESID 51 (I): CB 38.755 38.755 38.564 0.191 RESID 52 (F): N 123.370 123.370 122.921 0.449 RESID 52 (F): HA 4.174 4.174 4.843 -0.669 RESID 52 (F): C 176.998 176.998 174.771 2.227 RESID 52 (F): CA 62.566 62.566 57.627 4.939 RESID 52 (F): CB 39.295 39.295 41.037 -1.742 RESID 52 (F): H 8.748 8.748 8.563 0.185 RESID 53 (N): N 117.944 117.944 120.522 -2.578 RESID 53 (N): HA 4.478 4.478 4.814 -0.336 RESID 53 (N): C 178.706 178.706 174.985 3.721 RESID 53 (N): CA 56.027 56.027 53.346 2.681 RESID 53 (N): CB 37.883 37.883 39.876 -1.993 RESID 53 (N): H 8.990 8.990 8.740 0.250 RESID 54 (E): N 121.168 121.168 120.457 0.711 RESID 54 (E): HA 4.123 4.123 4.532 -0.409 RESID 54 (E): C 177.753 177.753 175.086 2.667 RESID 54 (E): CA 59.415 59.415 56.348 3.067 RESID 54 (E): CB 30.146 30.146 31.314 -1.168 RESID 54 (E): H 8.177 8.177 8.346 -0.169 RESID 55 (W): N 122.549 122.549 122.928 -0.379 RESID 55 (W): HA 4.018 4.018 4.898 -0.880 RESID 55 (W): C 176.647 176.647 175.510 1.137 RESID 55 (W): CA 61.743 61.743 57.693 4.050 RESID 55 (W): CB 27.960 27.960 29.855 -1.895 RESID 55 (W): H 8.160 8.160 8.318 -0.158 RESID 56 (E): N 117.397 117.397 119.594 -2.197 RESID 56 (E): HA 2.962 2.962 4.646 -1.684 RESID 56 (E): C 178.417 178.417 174.444 3.973 RESID 56 (E): CA 59.739 59.739 54.799 4.940 RESID 56 (E): CB 29.601 29.601 29.536 0.065 RESID 56 (E): H 8.558 8.558 8.252 0.306 RESID 57 (E): HA 4.049 4.049 4.436 -0.387 RESID 57 (E): C 179.462 179.462 176.463 2.999 RESID 57 (E): CA 58.264 58.264 56.021 2.243 RESID 57 (E): CB 29.826 29.826 28.170 1.656 RESID 58 (R): N 120.321 120.321 122.719 -2.398 RESID 58 (R): HA 3.922 3.922 4.188 -0.266 RESID 58 (R): C 178.832 178.832 174.383 4.449 RESID 58 (R): CA 58.846 58.846 56.053 2.793 RESID 58 (R): H 8.420 8.420 8.267 0.153 RESID 59 (K): N 118.447 118.447 119.802 -1.355 RESID 59 (K): HA 3.681 3.681 4.626 -0.945 RESID 59 (K): C 176.846 176.846 174.907 1.939 RESID 59 (K): CA 57.540 57.540 55.978 1.562 RESID 59 (K): CB 30.572 30.572 33.981 -3.409 RESID 59 (K): H 8.436 8.436 8.334 0.102 RESID 60 (K): N 117.663 117.663 120.817 -3.154 RESID 60 (K): HA 3.817 3.817 4.774 -0.957 RESID 60 (K): C 177.762 177.762 176.235 1.527 RESID 60 (K): CA 59.207 59.207 55.919 3.288 RESID 60 (K): CB 32.269 32.269 33.990 -1.721 RESID 60 (K): H 6.904 6.904 8.466 -1.562 RESID 61 (S): N 110.383 110.383 115.850 -5.467 RESID 61 (S): HA 4.527 4.527 4.975 -0.448 RESID 61 (S): C 174.006 174.006 172.386 1.620 RESID 61 (S): CA 58.671 58.671 57.331 1.340 RESID 61 (S): CB 64.444 64.444 65.809 -1.365 RESID 61 (S): H 7.381 7.381 8.372 -0.991 RESID 62 (E): N 121.734 121.734 120.436 1.298 RESID 62 (E): HA 3.681 3.681 4.810 -1.129 RESID 62 (E): C 172.751 172.751 174.759 -2.008 RESID 62 (E): CA 52.861 52.861 55.136 -2.275 RESID 62 (E): CB 30.206 30.206 30.974 -0.768 RESID 62 (E): H 7.625 7.625 9.308 -1.683 RESID 63 (P): HA 4.267 4.267 5.003 -0.736 RESID 63 (P): C 176.541 176.541 176.934 -0.393 RESID 63 (P): CA 64.621 64.621 61.249 3.372 RESID 63 (P): CB 31.452 31.452 35.584 -4.132 RESID 64 (W): N 115.298 115.298 120.949 -5.651 RESID 64 (W): HA 4.645 4.645 4.755 -0.110 RESID 64 (W): C 176.530 176.530 176.518 0.012 RESID 64 (W): CA 56.604 56.604 57.948 -1.344 RESID 64 (W): CB 28.026 28.026 31.454 -3.428 RESID 64 (W): H 6.837 6.837 8.661 -1.824 RESID 65 (L): N 125.040 125.040 125.962 -0.922 RESID 65 (L): HA 4.149 4.149 4.487 -0.338 RESID 65 (L): C 177.528 177.528 175.905 1.623 RESID 65 (L): CA 56.277 56.277 55.316 0.961 RESID 65 (L): CB 43.152 43.152 43.050 0.102 RESID 65 (L): H 7.252 7.252 8.859 -1.607 RESID 66 (R): N 128.225 128.225 117.466 10.759 RESID 66 (R): HA 4.578 4.578 4.521 0.057 RESID 66 (R): C 175.757 175.757 175.717 0.040 RESID 66 (R): CA 55.105 55.105 54.746 0.359 RESID 66 (R): CB 31.397 31.397 33.455 -2.058 RESID 66 (R): H 8.892 8.892 7.955 0.937 RESID 67 (L): N 127.896 127.896 121.852 6.044 RESID 67 (L): HA 3.560 3.560 4.088 -0.528 RESID 67 (L): C 175.383 175.383 175.640 -0.257 RESID 67 (L): CA 54.595 54.595 54.618 -0.023 RESID 67 (L): H 8.328 8.328 8.346 -0.018 RESID 68 (D): HA 4.719 4.719 4.591 0.128 RESID 68 (D): C 174.373 174.373 175.916 -1.543 RESID 68 (D): CA 52.936 52.936 55.662 -2.726 RESID 68 (D): CB 41.363 41.363 40.815 0.548 RESID 69 (M): N 122.596 122.596 117.057 5.539 RESID 69 (M): HA 4.539 4.539 4.615 -0.076 RESID 69 (M): C 174.798 174.798 175.465 -0.667 RESID 69 (M): CA 53.657 53.657 54.068 -0.411 RESID 69 (M): CB 33.356 33.356 32.007 1.349 RESID 69 (M): H 8.777 8.777 7.999 0.778 RESID 70 (S): N 116.028 116.028 114.956 1.072 RESID 70 (S): HA 4.183 4.183 4.447 -0.264 RESID 70 (S): C 173.995 173.995 175.469 -1.474 RESID 70 (S): CA 58.683 58.683 59.377 -0.694 RESID 70 (S): CB 64.826 64.826 62.664 2.162 RESID 70 (S): H 8.179 8.179 7.576 0.603 RESID 71 (D): N 121.658 121.658 125.850 -4.192 RESID 71 (D): HA 3.788 3.788 4.399 -0.611 RESID 71 (D): C 176.757 176.757 175.563 1.194 RESID 71 (D): CA 57.426 57.426 54.061 3.365 RESID 71 (D): H 8.789 8.789 9.095 -0.306 RESID 72 (K): N 116.258 116.258 120.336 -4.078 RESID 72 (K): HA 3.751 3.751 4.852 -1.101 RESID 72 (K): C 178.882 178.882 174.785 4.097 RESID 72 (K): CA 59.891 59.891 53.590 6.301 RESID 72 (K): CB 32.195 32.195 33.447 -1.252 RESID 72 (K): H 7.876 7.876 7.995 -0.119 RESID 73 (A): HA 3.939 3.939 4.651 -0.712 RESID 73 (A): C 181.112 181.112 177.547 3.565 RESID 73 (A): CA 55.118 55.118 51.391 3.727 RESID 73 (A): CB 17.847 17.847 19.759 -1.913 RESID 74 (I): N 119.583 119.583 117.019 2.564 RESID 74 (I): HA 3.477 3.477 4.449 -0.972 RESID 74 (I): C 177.697 177.697 176.839 0.858 RESID 74 (I): CA 66.112 66.112 61.620 4.492 RESID 74 (I): CB 37.678 37.678 38.957 -1.279 RESID 74 (I): H 8.119 8.119 8.169 -0.050 RESID 75 (F): N 117.768 117.768 116.670 1.098 RESID 75 (F): HA 4.431 4.431 4.838 -0.407 RESID 75 (F): C 177.987 177.987 175.410 2.577 RESID 75 (F): CA 56.968 56.968 55.568 1.400 RESID 75 (F): CB 37.281 37.281 42.150 -4.869 RESID 75 (F): H 8.553 8.553 7.975 0.578 RESID 76 (R): N 117.370 117.370 121.284 -3.914 RESID 76 (R): HA 4.059 4.059 4.016 0.043 RESID 76 (R): C 177.520 177.520 178.323 -0.803 RESID 76 (R): CA 58.690 58.690 59.956 -1.266 RESID 76 (R): CB 30.417 30.417 30.024 0.393 RESID 76 (R): H 7.532 7.532 8.883 -1.351 RESID 77 (R): N 117.482 117.482 119.426 -1.944 RESID 77 (R): HA 3.967 3.967 4.017 -0.050 RESID 77 (R): C 176.168 176.168 178.292 -2.124 RESID 77 (R): CA 57.472 57.472 59.388 -1.916 RESID 77 (R): CB 31.746 31.746 29.736 2.010 RESID 77 (R): H 7.222 7.222 8.318 -1.096 RESID 78 (Y): N 116.126 116.126 122.296 -6.170 RESID 78 (Y): HA 5.333 5.333 4.247 1.086 RESID 78 (Y): C 172.361 172.361 177.989 -5.628 RESID 78 (Y): CB 38.546 38.546 37.975 0.571 RESID 78 (Y): H 8.823 8.823 7.839 0.984 RESID 79 (P): HA 4.441 4.441 3.921 0.520 RESID 79 (P): C 178.491 178.491 179.420 -0.929 RESID 79 (P): CA 64.854 64.854 66.219 -1.365 RESID 79 (P): CB 31.694 31.694 30.930 0.763 RESID 80 (H): N 115.604 115.604 117.297 -1.693 RESID 80 (H): HA 4.549 4.549 4.297 0.252 RESID 80 (H): C 176.202 176.202 177.579 -1.377 RESID 80 (H): CA 58.597 58.597 58.895 -0.298 RESID 80 (H): CB 29.685 29.685 29.550 0.135 RESID 80 (H): H 8.274 8.274 8.083 0.191 RESID 81 (L): N 120.646 120.646 122.196 -1.550 RESID 81 (L): HA 4.228 4.228 4.038 0.190 RESID 81 (L): C 175.906 175.906 178.667 -2.761 RESID 81 (L): CA 54.105 54.105 59.793 -5.688 RESID 81 (L): CB 41.759 41.759 41.725 0.034 RESID 81 (L): H 7.609 7.609 8.322 -0.713 RESID 82 (R): N 125.478 125.478 119.430 6.048 RESID 82 (R): C 180.927 180.927 178.884 2.043 RESID 82 (R): H 7.079 7.079 8.517 -1.438 N HA C CA CB H RESID 3 (S): 0.884 ----- ----- ----- ----- 0.132 RESID 4 (P): ----- -0.296 1.198 0.744 -2.105 ----- RESID 5 (L): -0.269 -0.464 2.541 0.013 -1.214 -0.232 RESID 6 (S): -3.132 0.045 2.257 0.310 -0.560 -0.102 RESID 7 (S): -0.901 -0.018 2.159 0.960 -2.442 -0.192 RESID 8 (E): 1.929 -0.269 2.243 1.510 -2.352 0.599 RESID 9 (S): 0.807 -0.336 1.658 1.149 -2.373 -0.796 RESID 10 (E): 2.890 -0.794 1.501 0.784 -1.219 -0.238 RESID 29 (A): 1.240 0.007 -0.564 -1.304 -0.284 0.095 RESID 30 (A): -0.656 -0.121 -0.993 -0.254 -0.577 0.237 RESID 31 (L): -0.917 -0.336 2.325 -1.619 0.670 0.453 RESID 32 (H): 3.189 -0.892 3.829 ----- ----- -0.836 RESID 33 (A): ----- -0.638 ----- 2.192 0.985 ----- RESID 34 (E): ----- -0.162 ----- -1.682 2.367 ----- RESID 35 (G): -0.696 ----- ----- ----- ----- 0.243 RESID 36 (P): ----- -0.580 2.464 1.823 -0.651 ----- RESID 37 (L): -1.920 -0.457 -1.119 -1.363 -0.960 0.506 RESID 38 (A): -2.081 -0.576 1.015 1.621 -1.060 -1.423 RESID 39 (G): 1.246 ----- -2.281 -0.738 ----- 0.196 RESID 40 (L): -0.795 0.692 -2.508 ----- -0.719 -0.274 RESID 41 (P): ----- 0.413 ----- -1.726 -0.941 ----- RESID 42 (V): 2.032 -0.686 ----- 4.039 -1.971 0.097 RESID 43 (T): -7.060 0.933 ----- -4.998 -56.890 1.160 RESID 44 (R): 4.179 -0.477 ----- 5.109 -0.654 0.834 RESID 45 (S): -5.199 -0.427 ----- 5.292 1.663 0.455 RESID 46 (D): -7.145 -0.347 2.682 4.069 0.756 -1.005 RESID 47 (A): -9.985 -0.639 1.802 2.493 -0.253 -0.478 RESID 48 (R): -8.570 -0.123 3.168 5.331 -0.649 0.098 RESID 49 (V): -0.571 -0.877 3.602 6.184 0.364 -0.593 RESID 50 (L): ----- -0.533 6.346 5.252 -0.497 ----- RESID 51 (I): ----- -0.512 3.624 4.652 0.191 ----- RESID 52 (F): 0.449 -0.669 2.227 4.939 -1.742 0.185 RESID 53 (N): -2.578 -0.336 3.721 2.681 -1.993 0.250 RESID 54 (E): 0.711 -0.409 2.667 3.067 -1.168 -0.169 RESID 55 (W): -0.379 -0.880 1.137 4.050 -1.895 -0.158 RESID 56 (E): -2.197 -1.684 3.973 4.940 0.065 0.306 RESID 57 (E): ----- -0.387 2.999 2.243 1.656 ----- RESID 58 (R): -2.398 -0.266 4.449 2.793 ----- 0.153 RESID 59 (K): -1.355 -0.945 1.939 1.562 -3.409 0.102 RESID 60 (K): -3.154 -0.957 1.527 3.288 -1.721 -1.562 RESID 61 (S): -5.467 -0.448 1.620 1.340 -1.365 -0.991 RESID 62 (E): 1.298 -1.129 -2.008 -2.275 -0.768 -1.683 RESID 63 (P): ----- -0.736 -0.393 3.372 -4.132 ----- RESID 64 (W): -5.651 -0.110 0.012 -1.344 -3.428 -1.824 RESID 65 (L): -0.922 -0.338 1.623 0.961 0.102 -1.607 RESID 66 (R): 10.759 0.057 0.040 0.359 -2.058 0.937 RESID 67 (L): 6.044 -0.528 -0.257 -0.023 ----- -0.018 RESID 68 (D): ----- 0.128 -1.543 -2.726 0.548 ----- RESID 69 (M): 5.539 -0.076 -0.667 -0.411 1.349 0.778 RESID 70 (S): 1.072 -0.264 -1.474 -0.694 2.162 0.603 RESID 71 (D): -4.192 -0.611 1.194 3.365 ----- -0.306 RESID 72 (K): -4.078 -1.101 4.097 6.301 -1.252 -0.119 RESID 73 (A): ----- -0.712 3.565 3.727 -1.913 ----- RESID 74 (I): 2.564 -0.972 0.858 4.492 -1.279 -0.050 RESID 75 (F): 1.098 -0.407 2.577 1.400 -4.869 0.578 RESID 76 (R): -3.914 0.043 -0.803 -1.266 0.393 -1.351 RESID 77 (R): -1.944 -0.050 -2.124 -1.916 2.010 -1.096 RESID 78 (Y): -6.170 1.086 -5.628 ----- 0.571 0.984 RESID 79 (P): ----- 0.520 -0.929 -1.365 0.763 ----- RESID 80 (H): -1.693 0.252 -1.377 -0.298 0.135 0.191 RESID 81 (L): -1.550 0.190 -2.761 -5.688 0.034 -0.713 RESID 82 (R): 6.048 ----- 2.043 ----- ----- -1.438 DATA CS_STAT_INFO N RMS: 3.975 ppm Count: 50 Average Difference: 0.871 +/- 3.918 ppm DATA CS_STAT_INFO HA RMS: 0.596 ppm Count: 62 Average Difference: 0.317 +/- 0.509 ppm DATA CS_STAT_INFO C RMS: 2.525 ppm Count: 53 Average Difference: -1.118 +/- 2.285 ppm DATA CS_STAT_INFO CA RMS: 3.041 ppm Count: 57 Average Difference: -1.338 +/- 2.755 ppm DATA CS_STAT_INFO CB RMS: 7.849 ppm Count: 55 Average Difference: 1.724 +/- 7.728 ppm DATA CS_STAT_INFO HN RMS: 0.772 ppm Count: 50 Average Difference: 0.182 +/- 0.758 ppm