For BMRB entry 25972: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 115.795 7.049 RESID 2 (Q): HA 5.175 5.175 4.841 0.334 RESID 2 (Q): C 173.044 173.044 173.637 -0.593 RESID 2 (Q): CA 52.349 52.349 55.032 -2.683 RESID 2 (Q): CB 27.798 27.798 30.835 -3.038 RESID 2 (Q): H 8.830 8.830 8.306 0.524 RESID 3 (I): N 115.593 115.593 114.781 0.812 RESID 3 (I): HA 4.062 4.062 4.322 -0.260 RESID 3 (I): C 169.741 169.741 174.023 -4.282 RESID 3 (I): CA 56.746 56.746 59.609 -2.863 RESID 3 (I): CB 38.972 38.972 40.814 -1.842 RESID 3 (I): H 8.271 8.271 8.287 -0.016 RESID 4 (F): N 118.748 118.748 118.009 0.739 RESID 4 (F): HA 5.522 5.522 5.178 0.344 RESID 4 (F): C 172.315 172.315 175.141 -2.826 RESID 4 (F): CA 52.589 52.589 56.298 -3.709 RESID 4 (F): CB 38.581 38.581 42.303 -3.722 RESID 4 (F): H 8.567 8.567 8.731 -0.164 RESID 5 (V): N 121.330 121.330 123.221 -1.891 RESID 5 (V): HA 4.650 4.650 4.874 -0.224 RESID 5 (V): C 172.057 172.057 174.874 -2.817 RESID 5 (V): CA 57.736 57.736 61.379 -3.643 RESID 5 (V): CB 31.447 31.447 33.921 -2.474 RESID 5 (V): H 9.265 9.265 9.056 0.209 RESID 6 (K): N 127.748 127.748 128.899 -1.151 RESID 6 (K): HA 5.198 5.198 5.086 0.112 RESID 6 (K): C 174.397 174.397 176.204 -1.807 RESID 6 (K): CA 51.909 51.909 55.117 -3.208 RESID 6 (K): CB 31.628 31.628 35.270 -3.642 RESID 6 (K): H 8.877 8.877 9.233 -0.356 RESID 7 (T): N 115.238 115.238 114.808 0.430 RESID 7 (T): HA 4.834 4.834 5.193 -0.359 RESID 7 (T): C 174.188 174.188 176.461 -2.273 RESID 7 (T): CA 57.716 57.716 59.116 -1.400 RESID 7 (T): CB 67.853 67.853 71.431 -3.578 RESID 7 (T): H 8.665 8.665 8.049 0.616 RESID 8 (L): N 121.464 121.464 120.334 1.130 RESID 8 (L): HA 4.214 4.214 4.281 -0.067 RESID 8 (L): C 176.092 176.092 178.116 -2.024 RESID 8 (L): CA 54.818 54.818 57.083 -2.265 RESID 8 (L): CB 39.197 39.197 41.786 -2.589 RESID 8 (L): H 9.081 9.081 8.900 0.181 RESID 9 (T): N 105.883 105.883 109.526 -3.643 RESID 9 (T): HA 4.501 4.501 4.355 0.146 RESID 9 (T): C 170.883 170.883 175.769 -4.886 RESID 9 (T): CA 58.697 58.697 61.921 -3.224 RESID 9 (T): CB 66.378 66.378 69.501 -3.123 RESID 9 (T): H 7.576 7.576 7.913 -0.337 RESID 10 (G): N 109.808 109.808 110.249 -0.441 RESID 10 (G): C 171.238 171.238 173.722 -2.484 RESID 10 (G): CA 42.672 42.672 44.801 -2.129 RESID 10 (G): H 7.715 7.715 7.664 0.051 RESID 11 (K): N 121.909 121.909 123.195 -1.286 RESID 11 (K): HA 4.260 4.260 4.287 -0.027 RESID 11 (K): C 173.006 173.006 175.801 -2.795 RESID 11 (K): CA 53.587 53.587 56.267 -2.680 RESID 11 (K): CB 30.713 30.713 32.838 -2.125 RESID 11 (K): H 7.203 7.203 7.584 -0.381 RESID 12 (T): N 120.562 120.562 123.318 -2.756 RESID 12 (T): HA 4.955 4.955 4.833 0.122 RESID 12 (T): C 171.569 171.569 174.411 -2.842 RESID 12 (T): CA 59.745 59.745 62.108 -2.363 RESID 12 (T): CB 67.013 67.013 68.893 -1.880 RESID 12 (T): H 8.569 8.569 8.497 0.072 RESID 13 (I): N 127.751 127.751 129.171 -1.420 RESID 13 (I): HA 4.435 4.435 4.335 0.100 RESID 13 (I): C 172.459 172.459 175.370 -2.911 RESID 13 (I): CA 57.259 57.259 60.516 -3.257 RESID 13 (I): CB 38.142 38.142 38.385 -0.243 RESID 13 (I): H 9.486 9.486 9.123 0.363 RESID 14 (T): N 121.157 121.157 123.936 -2.779 RESID 14 (T): HA 4.881 4.881 5.200 -0.319 RESID 14 (T): C 170.924 170.924 173.969 -3.045 RESID 14 (T): CA 59.218 59.218 61.715 -2.497 RESID 14 (T): CB 66.959 66.959 69.709 -2.750 RESID 14 (T): H 8.677 8.677 8.488 0.189 RESID 15 (L): N 125.263 125.263 124.606 0.657 RESID 15 (L): CA 50.091 50.091 53.031 -2.940 RESID 15 (L): CB 44.065 44.065 46.020 -1.955 RESID 15 (L): H 8.723 8.723 7.913 0.810 RESID 16 (E): N 123.157 123.157 121.275 1.882 RESID 16 (E): HA 4.829 4.829 4.696 0.133 RESID 16 (E): C 172.992 172.992 175.338 -2.346 RESID 16 (E): CA 52.148 52.148 55.283 -3.135 RESID 16 (E): CB 26.950 26.950 31.082 -4.132 RESID 16 (E): H 8.063 8.063 8.557 -0.494 RESID 17 (V): N 117.580 117.580 120.074 -2.494 RESID 17 (V): HA 4.607 4.607 4.765 -0.158 RESID 17 (V): C 171.487 171.487 174.841 -3.354 RESID 17 (V): CA 55.770 55.770 59.186 -3.416 RESID 17 (V): CB 33.896 33.896 35.293 -1.397 RESID 17 (V): H 8.771 8.771 8.257 0.514 RESID 18 (E): N 119.693 119.693 121.469 -1.776 RESID 18 (E): CA 50.107 50.107 52.953 -2.846 RESID 18 (E): CB 27.851 27.851 29.143 -1.292 RESID 18 (E): H 8.666 8.666 9.303 -0.637 RESID 19 (P): HA 4.008 4.008 4.462 -0.454 RESID 19 (P): C 172.569 172.569 176.313 -3.744 RESID 19 (P): CA 62.659 62.659 64.095 -1.436 RESID 19 (P): CB 29.100 29.100 31.625 -2.526 RESID 20 (S): N 103.369 103.369 110.614 -7.245 RESID 20 (S): HA 4.276 4.276 4.507 -0.231 RESID 20 (S): C 171.991 171.991 174.498 -2.507 RESID 20 (S): CA 54.766 54.766 58.399 -3.633 RESID 20 (S): CB 60.697 60.697 63.283 -2.586 RESID 20 (S): H 6.980 6.980 7.979 -0.999 RESID 21 (D): N 123.727 123.727 125.622 -1.895 RESID 21 (D): HA 4.615 4.615 4.712 -0.097 RESID 21 (D): C 173.377 173.377 175.358 -1.981 RESID 21 (D): CA 52.928 52.928 54.204 -1.276 RESID 21 (D): CB 38.218 38.218 39.149 -0.931 RESID 21 (D): H 7.939 7.939 7.704 0.235 RESID 22 (T): N 108.327 108.327 111.314 -2.987 RESID 22 (T): HA 4.765 4.765 4.188 0.578 RESID 22 (T): C 173.864 173.864 176.283 -2.419 RESID 22 (T): CA 57.170 57.170 62.203 -5.033 RESID 22 (T): CB 68.745 68.745 70.323 -1.578 RESID 22 (T): H 7.838 7.838 7.570 0.268 RESID 23 (I): N 121.289 121.289 124.589 -3.300 RESID 23 (I): CA 59.605 59.605 65.125 -5.520 RESID 23 (I): CB 32.098 32.098 37.110 -5.012 RESID 23 (I): H 8.377 8.377 8.737 -0.360 RESID 24 (E): HA 3.778 3.778 3.963 -0.185 RESID 24 (E): C 176.287 176.287 178.677 -2.390 RESID 24 (E): CA 57.922 57.922 59.667 -1.745 RESID 24 (E): CB 25.951 25.951 29.535 -3.584 RESID 25 (N): N 121.354 121.354 118.253 3.101 RESID 25 (N): HA 4.294 4.294 4.533 -0.239 RESID 25 (N): C 175.381 175.381 177.542 -2.161 RESID 25 (N): CA 53.288 53.288 55.904 -2.616 RESID 25 (N): CB 35.772 35.772 38.569 -2.797 RESID 25 (N): H 7.934 7.934 8.529 -0.595 RESID 26 (A): N 123.210 123.210 122.613 0.597 RESID 26 (A): HA 3.814 3.814 3.965 -0.151 RESID 26 (A): C 176.419 176.419 179.411 -2.992 RESID 26 (A): CA 53.148 53.148 55.215 -2.067 RESID 26 (A): CB 13.219 13.219 18.410 -5.191 RESID 26 (A): H 8.082 8.082 8.173 -0.091 RESID 27 (K): N 116.593 116.593 118.171 -1.578 RESID 27 (K): HA 4.458 4.458 4.198 0.260 RESID 27 (K): C 177.725 177.725 178.739 -1.014 RESID 27 (K): CA 56.376 56.376 59.454 -3.078 RESID 27 (K): CB 31.107 31.107 32.415 -1.308 RESID 27 (K): H 8.435 8.435 7.903 0.532 RESID 28 (A): N 124.181 124.181 122.180 2.001 RESID 28 (A): HA 4.060 4.060 4.165 -0.105 RESID 28 (A): C 177.553 177.553 179.512 -1.959 RESID 28 (A): CA 52.586 52.586 54.840 -2.254 RESID 28 (A): CB 14.926 14.926 18.455 -3.529 RESID 28 (A): H 7.994 7.994 7.371 0.623 RESID 29 (K): N 119.797 119.797 119.585 0.212 RESID 29 (K): HA 4.108 4.108 3.998 0.110 RESID 29 (K): C 177.518 177.518 179.252 -1.734 RESID 29 (K): CA 56.973 56.973 59.410 -2.437 RESID 29 (K): CB 30.513 30.513 32.437 -1.924 RESID 29 (K): H 7.772 7.772 7.528 0.244 RESID 30 (I): N 121.733 121.733 119.856 1.877 RESID 30 (I): C 175.418 175.418 177.219 -1.801 RESID 30 (I): CA 63.402 63.402 65.310 -1.908 RESID 30 (I): CB 34.176 34.176 38.100 -3.924 RESID 30 (I): H 8.116 8.116 7.836 0.280 RESID 31 (Q): N 123.502 123.502 120.986 2.516 RESID 31 (Q): HA 3.717 3.717 3.881 -0.164 RESID 31 (Q): C 176.105 176.105 178.232 -2.127 RESID 31 (Q): CA 57.280 57.280 59.479 -2.199 RESID 31 (Q): CB 24.923 24.923 28.365 -3.442 RESID 31 (Q): H 8.470 8.470 7.894 0.576 RESID 32 (D): N 119.845 119.845 117.708 2.137 RESID 32 (D): HA 4.240 4.240 4.441 -0.201 RESID 32 (D): C 174.580 174.580 177.279 -2.699 RESID 32 (D): CA 54.645 54.645 56.501 -1.856 RESID 32 (D): CB 38.278 38.278 40.739 -2.461 RESID 32 (D): H 7.968 7.968 7.937 0.031 RESID 33 (K): N 115.538 115.538 118.752 -3.214 RESID 33 (K): HA 4.221 4.221 4.317 -0.096 RESID 33 (K): C 175.061 175.061 178.121 -3.060 RESID 33 (K): CA 55.646 55.646 57.747 -2.101 RESID 33 (K): CB 31.375 31.375 33.965 -2.590 RESID 33 (K): H 7.317 7.317 7.489 -0.172 RESID 34 (E): N 114.381 114.381 116.477 -2.096 RESID 34 (E): HA 4.478 4.478 4.427 0.051 RESID 34 (E): C 175.201 175.201 177.143 -1.942 RESID 34 (E): CA 52.647 52.647 56.505 -3.858 RESID 34 (E): CB 30.534 30.534 31.035 -0.501 RESID 34 (E): H 8.641 8.641 8.551 0.090 RESID 35 (G): N 108.886 108.886 108.906 -0.020 RESID 35 (G): C 170.752 170.752 174.166 -3.414 RESID 35 (G): CA 43.318 43.318 45.786 -2.468 RESID 35 (G): H 8.485 8.485 8.398 0.087 RESID 36 (I): N 117.194 117.194 120.826 -3.632 RESID 36 (I): H 7.001 7.001 7.479 -0.478 RESID 38 (P): C 175.477 175.477 178.362 -2.885 RESID 38 (P): CA 48.557 48.557 65.471 -16.914 RESID 38 (P): CB 30.070 30.070 31.773 -1.703 RESID 39 (D): N 113.577 113.577 116.237 -2.660 RESID 39 (D): HA 4.322 4.322 4.483 -0.161 RESID 39 (D): C 174.305 174.305 176.739 -2.434 RESID 39 (D): CA 53.112 53.112 56.636 -3.524 RESID 39 (D): CB 37.063 37.063 40.770 -3.707 RESID 39 (D): H 8.464 8.464 8.256 0.208 RESID 40 (Q): N 116.928 116.928 115.148 1.780 RESID 40 (Q): HA 4.362 4.362 4.502 -0.140 RESID 40 (Q): C 172.581 172.581 174.654 -2.073 RESID 40 (Q): CA 52.949 52.949 54.970 -2.021 RESID 40 (Q): CB 27.400 27.400 30.132 -2.732 RESID 40 (Q): H 7.760 7.760 8.273 -0.513 RESID 41 (Q): N 118.031 118.031 119.313 -1.282 RESID 41 (Q): HA 4.126 4.126 4.554 -0.428 RESID 41 (Q): C 173.403 173.403 174.948 -1.545 RESID 41 (Q): CA 53.876 53.876 55.513 -1.637 RESID 41 (Q): CB 28.849 28.849 30.620 -1.771 RESID 41 (Q): H 7.408 7.408 7.239 0.169 RESID 42 (R): N 123.035 123.035 124.148 -1.113 RESID 42 (R): HA 4.394 4.394 4.690 -0.296 RESID 42 (R): C 171.201 171.201 174.053 -2.852 RESID 42 (R): CA 52.379 52.379 54.964 -2.585 RESID 42 (R): CB 28.878 28.878 33.522 -4.644 RESID 42 (R): H 8.457 8.457 8.634 -0.177 RESID 43 (L): N 124.333 124.333 126.479 -2.146 RESID 43 (L): HA 5.251 5.251 5.025 0.226 RESID 43 (L): C 172.511 172.511 175.493 -2.982 RESID 43 (L): CA 50.339 50.339 54.131 -3.792 RESID 43 (L): CB 42.987 42.987 43.038 -0.051 RESID 43 (L): H 8.712 8.712 8.782 -0.070 RESID 44 (I): N 122.410 122.410 123.583 -1.173 RESID 44 (I): HA 4.846 4.846 4.708 0.138 RESID 44 (I): C 173.062 173.062 173.907 -0.845 RESID 44 (I): CA 56.299 56.299 59.930 -3.631 RESID 44 (I): CB 38.425 38.425 41.371 -2.946 RESID 44 (I): H 9.027 9.027 9.158 -0.131 RESID 45 (F): N 125.022 125.022 127.220 -2.198 RESID 45 (F): HA 5.107 5.107 4.795 0.312 RESID 45 (F): C 171.853 171.853 174.312 -2.459 RESID 45 (F): CA 53.721 53.721 57.084 -3.363 RESID 45 (F): CB 40.913 40.913 42.561 -1.648 RESID 45 (F): H 8.760 8.760 8.810 -0.050 RESID 46 (A): N 101.024 101.024 129.601 -28.577 RESID 46 (A): HA 3.629 3.629 3.590 0.039 RESID 46 (A): C 174.575 174.575 177.391 -2.816 RESID 46 (A): CA 49.710 49.710 51.859 -2.149 RESID 46 (A): CB 13.728 13.728 16.494 -2.766 RESID 46 (A): H 8.924 8.924 8.297 0.627 RESID 47 (G): N 102.622 102.622 103.338 -0.716 RESID 47 (G): C 171.009 171.009 174.367 -3.358 RESID 47 (G): CA 42.643 42.643 45.020 -2.377 RESID 47 (G): H 8.091 8.091 8.421 -0.330 RESID 48 (K): N 121.881 121.881 121.535 0.346 RESID 48 (K): HA 4.516 4.516 4.479 0.037 RESID 48 (K): C 171.863 171.863 175.185 -3.322 RESID 48 (K): CA 51.860 51.860 55.406 -3.546 RESID 48 (K): CB 31.726 31.726 34.203 -2.477 RESID 48 (K): H 7.889 7.889 7.266 0.623 RESID 49 (Q): N 122.956 122.956 123.256 -0.300 RESID 49 (Q): HA 4.423 4.423 4.304 0.119 RESID 49 (Q): C 172.842 172.842 175.415 -2.573 RESID 49 (Q): CA 53.182 53.182 55.890 -2.708 RESID 49 (Q): CB 26.317 26.317 29.699 -3.382 RESID 49 (Q): H 8.568 8.568 8.510 0.058 RESID 50 (L): N 125.688 125.688 127.269 -1.581 RESID 50 (L): HA 3.936 3.936 4.392 -0.456 RESID 50 (L): C 173.898 173.898 176.877 -2.979 RESID 50 (L): CA 51.622 51.622 53.951 -2.329 RESID 50 (L): CB 38.560 38.560 42.933 -4.373 RESID 50 (L): H 8.469 8.469 8.026 0.443 RESID 51 (E): N 123.295 123.295 120.574 2.721 RESID 51 (E): HA 4.390 4.390 4.680 -0.290 RESID 51 (E): C 172.755 172.755 175.357 -2.602 RESID 51 (E): CA 53.291 53.291 54.488 -1.197 RESID 51 (E): CB 29.077 29.077 33.040 -3.963 RESID 51 (E): H 8.300 8.300 8.491 -0.191 RESID 52 (D): N 120.648 120.648 121.058 -0.410 RESID 52 (D): HA 3.967 3.967 4.595 -0.628 RESID 52 (D): CA 53.788 53.788 54.727 -0.939 RESID 52 (D): CB 38.031 38.031 40.414 -2.383 RESID 52 (D): H 8.102 8.102 8.682 -0.580 RESID 53 (G): C 172.142 172.142 174.473 -2.331 RESID 53 (G): CA 42.457 42.457 44.808 -2.351 RESID 54 (R): N 119.409 119.409 122.890 -3.481 RESID 54 (R): HA 4.609 4.609 4.787 -0.178 RESID 54 (R): C 172.600 172.600 175.858 -3.258 RESID 54 (R): CA 51.728 51.728 53.751 -2.023 RESID 54 (R): CB 29.778 29.778 30.301 -0.523 RESID 54 (R): H 7.377 7.377 7.776 -0.399 RESID 55 (T): N 108.818 108.818 110.578 -1.760 RESID 55 (T): HA 5.100 5.100 4.685 0.415 RESID 55 (T): C 173.646 173.646 175.926 -2.280 RESID 55 (T): CA 57.137 57.137 59.713 -2.576 RESID 55 (T): CB 69.392 69.392 71.682 -2.290 RESID 55 (T): H 8.722 8.722 8.912 -0.190 RESID 56 (L): N 118.820 118.820 120.403 -1.583 RESID 56 (L): HA 4.003 4.003 3.989 0.014 RESID 56 (L): C 178.116 178.116 178.720 -0.604 RESID 56 (L): CA 56.212 56.212 58.444 -2.232 RESID 56 (L): CB 37.117 37.117 41.659 -4.542 RESID 56 (L): H 8.274 8.274 8.977 -0.703 RESID 57 (S): N 113.308 113.308 111.743 1.565 RESID 57 (S): HA 4.156 4.156 4.157 -0.001 RESID 57 (S): C 175.496 175.496 176.179 -0.683 RESID 57 (S): CA 58.303 58.303 60.664 -2.361 RESID 57 (S): CB 59.833 59.833 62.964 -3.131 RESID 57 (S): H 8.460 8.460 7.981 0.479 RESID 58 (D): N 124.730 124.730 123.110 1.620 RESID 58 (D): HA 4.213 4.213 4.411 -0.198 RESID 58 (D): C 174.580 174.580 177.680 -3.100 RESID 58 (D): CA 54.680 54.680 56.183 -1.503 RESID 58 (D): CB 37.616 37.616 40.558 -2.942 RESID 58 (D): H 7.870 7.870 7.575 0.295 RESID 59 (Y): N 115.818 115.818 117.806 -1.988 RESID 59 (Y): HA 4.570 4.570 4.462 0.108 RESID 59 (Y): C 171.991 171.991 175.148 -3.157 RESID 59 (Y): CA 55.415 55.415 59.244 -3.829 RESID 59 (Y): CB 37.102 37.102 38.752 -1.651 RESID 59 (Y): H 7.201 7.201 7.886 -0.685 RESID 60 (N): N 115.567 115.567 115.385 0.182 RESID 60 (N): HA 4.272 4.272 4.371 -0.099 RESID 60 (N): C 171.465 171.465 175.057 -3.592 RESID 60 (N): CA 51.490 51.490 54.344 -2.854 RESID 60 (N): CB 34.479 34.479 37.673 -3.194 RESID 60 (N): H 8.111 8.111 7.384 0.727 RESID 61 (I): N 118.803 118.803 119.746 -0.943 RESID 61 (I): HA 3.238 3.238 3.623 -0.385 RESID 61 (I): C 171.644 171.644 175.176 -3.532 RESID 61 (I): CA 59.823 59.823 62.713 -2.890 RESID 61 (I): CB 34.075 34.075 38.123 -4.048 RESID 61 (I): H 7.054 7.054 7.874 -0.820 RESID 62 (Q): N 125.162 125.162 127.491 -2.329 RESID 62 (Q): HA 4.418 4.418 4.408 0.010 RESID 62 (Q): C 172.617 172.617 175.319 -2.702 RESID 62 (Q): CA 50.846 50.846 55.315 -4.469 RESID 62 (Q): CB 29.645 29.645 29.740 -0.095 RESID 62 (Q): H 7.590 7.590 7.743 -0.153 RESID 63 (K): N 120.584 120.584 116.698 3.886 RESID 63 (K): HA 3.856 3.856 4.250 -0.394 RESID 63 (K): C 173.326 173.326 176.332 -3.006 RESID 63 (K): CA 55.335 55.335 57.365 -2.030 RESID 63 (K): CB 29.776 29.776 32.920 -3.144 RESID 63 (K): H 8.388 8.388 8.460 -0.072 RESID 64 (E): N 115.246 115.246 119.270 -4.024 RESID 64 (E): HA 3.246 3.246 4.765 -1.519 RESID 64 (E): C 172.458 172.458 175.717 -3.259 RESID 64 (E): CA 55.717 55.717 55.824 -0.107 RESID 64 (E): CB 23.352 23.352 31.115 -7.763 RESID 64 (E): H 9.263 9.263 8.408 0.855 RESID 65 (S): N 115.343 115.343 115.056 0.287 RESID 65 (S): HA 4.530 4.530 4.404 0.126 RESID 65 (S): C 169.283 169.283 173.999 -4.716 RESID 65 (S): CA 58.417 58.417 60.462 -2.045 RESID 65 (S): CB 62.184 62.184 63.702 -1.518 RESID 65 (S): H 7.749 7.749 8.036 -0.287 RESID 66 (T): N 117.280 117.280 117.846 -0.566 RESID 66 (T): HA 5.187 5.187 5.207 -0.020 RESID 66 (T): C 170.924 170.924 174.167 -3.243 RESID 66 (T): CA 59.839 59.839 62.496 -2.657 RESID 66 (T): CB 67.484 67.484 69.898 -2.414 RESID 66 (T): H 8.643 8.643 8.547 0.096 RESID 67 (L): N 128.021 128.021 128.596 -0.575 RESID 67 (L): HA 5.001 5.001 4.883 0.118 RESID 67 (L): C 172.619 172.619 175.621 -3.002 RESID 67 (L): CA 51.194 51.194 54.107 -2.913 RESID 67 (L): CB 41.840 41.840 45.100 -3.260 RESID 67 (L): H 9.371 9.371 9.424 -0.053 RESID 68 (H): N 118.799 118.799 121.035 -2.236 RESID 68 (H): HA 5.079 5.079 5.126 -0.047 RESID 68 (H): C 170.775 170.775 174.335 -3.560 RESID 68 (H): CA 53.123 53.123 54.781 -1.658 RESID 68 (H): CB 29.299 29.299 29.851 -0.552 RESID 68 (H): H 9.153 9.153 9.215 -0.062 RESID 69 (L): N 123.850 123.850 127.025 -3.175 RESID 69 (L): HA 5.103 5.103 5.146 -0.043 RESID 69 (L): C 172.631 172.631 175.115 -2.484 RESID 69 (L): CA 51.018 51.018 54.212 -3.194 RESID 69 (L): CB 41.605 41.605 44.178 -2.573 RESID 69 (L): H 8.228 8.228 9.161 -0.933 RESID 70 (V): N 126.798 126.798 126.241 0.557 RESID 70 (V): CA 57.924 57.924 60.939 -3.015 RESID 70 (V): CB 32.129 32.129 35.126 -2.997 RESID 70 (V): H 9.104 9.104 9.165 -0.061 RESID 71 (L): N 123.291 123.291 123.393 -0.102 RESID 71 (L): HA 4.924 4.924 5.150 -0.226 RESID 71 (L): C 175.094 175.094 176.737 -1.643 RESID 71 (L): CA 51.286 51.286 52.779 -1.493 RESID 71 (L): CB 40.046 40.046 43.946 -3.900 RESID 71 (L): H 8.092 8.092 8.403 -0.311 RESID 72 (R): N 123.645 123.645 123.596 0.049 RESID 72 (R): HA 4.187 4.187 4.478 -0.291 RESID 72 (R): C 172.602 172.602 175.259 -2.657 RESID 72 (R): CA 52.984 52.984 56.006 -3.022 RESID 72 (R): CB 28.598 28.598 30.761 -2.163 RESID 72 (R): H 8.530 8.530 8.274 0.256 RESID 73 (L): N 124.507 124.507 126.278 -1.771 RESID 73 (L): HA 4.298 4.298 4.432 -0.134 RESID 73 (L): C 174.677 174.677 175.848 -1.171 RESID 73 (L): CA 52.180 52.180 55.559 -3.379 RESID 73 (L): CB 39.729 39.729 43.547 -3.818 RESID 73 (L): H 8.293 8.293 8.473 -0.180 RESID 74 (R): N 121.922 121.922 123.126 -1.204 RESID 74 (R): HA 4.213 4.213 4.723 -0.510 RESID 74 (R): C 174.093 174.093 176.059 -1.966 RESID 74 (R): CA 53.793 53.793 55.780 -1.987 RESID 74 (R): CB 27.972 27.972 31.514 -3.542 RESID 74 (R): H 8.358 8.358 8.329 0.029 RESID 75 (G): N 111.019 111.019 109.576 1.443 RESID 75 (G): C 170.901 170.901 174.486 -3.585 RESID 75 (G): CA 42.518 42.518 45.287 -2.769 RESID 75 (G): H 8.413 8.413 8.689 -0.276 N HA C CA CB H RESID 3 (I): 0.812 -0.260 -4.282 -2.863 -1.842 -0.016 RESID 4 (F): 0.739 0.344 -2.826 -3.709 -3.722 -0.164 RESID 5 (V): -1.891 -0.224 -2.817 -3.643 -2.474 0.209 RESID 6 (K): -1.151 0.112 -1.807 -3.208 -3.642 -0.356 RESID 7 (T): 0.430 -0.359 -2.273 -1.400 -3.578 0.616 RESID 8 (L): 1.130 -0.067 -2.024 -2.265 -2.589 0.181 RESID 9 (T): -3.643 0.146 -4.886 -3.224 -3.123 -0.337 RESID 10 (G): -0.441 ----- -2.484 -2.129 ----- 0.051 RESID 11 (K): -1.286 -0.027 -2.795 -2.680 -2.125 -0.381 RESID 12 (T): -2.756 0.122 -2.842 -2.363 -1.880 0.072 RESID 13 (I): -1.420 0.100 -2.911 -3.257 -0.243 0.363 RESID 14 (T): -2.779 -0.319 -3.045 -2.497 -2.750 0.189 RESID 15 (L): 0.657 ----- ----- -2.940 -1.955 0.810 RESID 16 (E): 1.882 0.133 -2.346 -3.135 -4.132 -0.494 RESID 17 (V): -2.494 -0.158 -3.354 -3.416 -1.397 0.514 RESID 18 (E): -1.776 ----- ----- -2.846 -1.292 -0.637 RESID 19 (P): ----- -0.454 -3.744 -1.436 -2.526 ----- RESID 20 (S): -7.245 -0.231 -2.507 -3.633 -2.586 -0.999 RESID 21 (D): -1.895 -0.097 -1.981 -1.276 -0.931 0.235 RESID 22 (T): -2.987 0.578 -2.419 -5.033 -1.578 0.268 RESID 23 (I): -3.300 ----- ----- -5.520 -5.012 -0.360 RESID 24 (E): ----- -0.185 -2.390 -1.745 -3.584 ----- RESID 25 (N): 3.101 -0.239 -2.161 -2.616 -2.797 -0.595 RESID 26 (A): 0.597 -0.151 -2.992 -2.067 -5.191 -0.091 RESID 27 (K): -1.578 0.260 -1.014 -3.078 -1.308 0.532 RESID 28 (A): 2.001 -0.105 -1.959 -2.254 -3.529 0.623 RESID 29 (K): 0.212 0.110 -1.734 -2.437 -1.924 0.244 RESID 30 (I): 1.877 ----- -1.801 -1.908 -3.924 0.280 RESID 31 (Q): 2.516 -0.164 -2.127 -2.199 -3.442 0.576 RESID 32 (D): 2.137 -0.201 -2.699 -1.856 -2.461 0.031 RESID 33 (K): -3.214 -0.096 -3.060 -2.101 -2.590 -0.172 RESID 34 (E): -2.096 0.051 -1.942 -3.858 -0.501 0.090 RESID 35 (G): -0.020 ----- -3.414 -2.468 ----- 0.087 RESID 36 (I): -3.632 ----- ----- ----- ----- -0.478 RESID 38 (P): ----- ----- -2.885 -16.914 -1.703 ----- RESID 39 (D): -2.660 -0.161 -2.434 -3.524 -3.707 0.208 RESID 40 (Q): 1.780 -0.140 -2.073 -2.021 -2.732 -0.513 RESID 41 (Q): -1.282 -0.428 -1.545 -1.637 -1.771 0.169 RESID 42 (R): -1.113 -0.296 -2.852 -2.585 -4.644 -0.177 RESID 43 (L): -2.146 0.226 -2.982 -3.792 -0.051 -0.070 RESID 44 (I): -1.173 0.138 -0.845 -3.631 -2.946 -0.131 RESID 45 (F): -2.198 0.312 -2.459 -3.363 -1.648 -0.050 RESID 46 (A): -28.577 0.039 -2.816 -2.149 -2.766 0.627 RESID 47 (G): -0.716 ----- -3.358 -2.377 ----- -0.330 RESID 48 (K): 0.346 0.037 -3.322 -3.546 -2.477 0.623 RESID 49 (Q): -0.300 0.119 -2.573 -2.708 -3.382 0.058 RESID 50 (L): -1.581 -0.456 -2.979 -2.329 -4.373 0.443 RESID 51 (E): 2.721 -0.290 -2.602 -1.197 -3.963 -0.191 RESID 52 (D): -0.410 -0.628 ----- -0.939 -2.383 -0.580 RESID 53 (G): ----- ----- -2.331 -2.351 ----- ----- RESID 54 (R): -3.481 -0.178 -3.258 -2.023 -0.523 -0.399 RESID 55 (T): -1.760 0.415 -2.280 -2.576 -2.290 -0.190 RESID 56 (L): -1.583 0.014 -0.604 -2.232 -4.542 -0.703 RESID 57 (S): 1.565 -0.001 -0.683 -2.361 -3.131 0.479 RESID 58 (D): 1.620 -0.198 -3.100 -1.503 -2.942 0.295 RESID 59 (Y): -1.988 0.108 -3.157 -3.829 -1.651 -0.685 RESID 60 (N): 0.182 -0.099 -3.592 -2.854 -3.194 0.727 RESID 61 (I): -0.943 -0.385 -3.532 -2.890 -4.048 -0.820 RESID 62 (Q): -2.329 0.010 -2.702 -4.469 -0.095 -0.153 RESID 63 (K): 3.886 -0.394 -3.006 -2.030 -3.144 -0.072 RESID 64 (E): -4.024 -1.519 -3.259 -0.107 -7.763 0.855 RESID 65 (S): 0.287 0.126 -4.716 -2.045 -1.518 -0.287 RESID 66 (T): -0.566 -0.020 -3.243 -2.657 -2.414 0.096 RESID 67 (L): -0.575 0.118 -3.002 -2.913 -3.260 -0.053 RESID 68 (H): -2.236 -0.047 -3.560 -1.658 -0.552 -0.062 RESID 69 (L): -3.175 -0.043 -2.484 -3.194 -2.573 -0.933 RESID 70 (V): 0.557 ----- ----- -3.015 -2.997 -0.061 RESID 71 (L): -0.102 -0.226 -1.643 -1.493 -3.900 -0.311 RESID 72 (R): 0.049 -0.291 -2.657 -3.022 -2.163 0.256 RESID 73 (L): -1.771 -0.134 -1.171 -3.379 -3.818 -0.180 RESID 74 (R): -1.204 -0.510 -1.966 -1.987 -3.542 0.029 RESID 75 (G): 1.443 ----- -3.585 -2.769 ----- -0.276 DATA CS_STAT_INFO N RMS: 4.129 ppm Count: 69 Average Difference: 1.071 +/- 4.017 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 66 Average Difference: 0.071 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 2.744 ppm Count: 67 Average Difference: 2.604 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 3.409 ppm Count: 72 Average Difference: 2.831 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 3.028 ppm Count: 67 Average Difference: 2.720 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 69 Average Difference: 0.014 +/- 0.428 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 116.131 6.713 RESID 2 (Q): HA 5.175 5.175 4.965 0.210 RESID 2 (Q): C 173.044 173.044 173.382 -0.338 RESID 2 (Q): CA 52.349 52.349 55.232 -2.883 RESID 2 (Q): CB 27.798 27.798 32.012 -4.214 RESID 2 (Q): H 8.830 8.830 8.277 0.553 RESID 3 (I): N 115.593 115.593 114.151 1.442 RESID 3 (I): HA 4.062 4.062 4.332 -0.270 RESID 3 (I): C 169.741 169.741 173.631 -3.890 RESID 3 (I): CA 56.746 56.746 59.276 -2.530 RESID 3 (I): CB 38.972 38.972 40.725 -1.753 RESID 3 (I): H 8.271 8.271 8.311 -0.040 RESID 4 (F): N 118.748 118.748 118.083 0.665 RESID 4 (F): HA 5.522 5.522 5.156 0.366 RESID 4 (F): C 172.315 172.315 174.906 -2.591 RESID 4 (F): CA 52.589 52.589 56.137 -3.548 RESID 4 (F): CB 38.581 38.581 41.989 -3.408 RESID 4 (F): H 8.567 8.567 8.629 -0.062 RESID 5 (V): N 121.330 121.330 123.154 -1.824 RESID 5 (V): HA 4.650 4.650 4.698 -0.048 RESID 5 (V): C 172.057 172.057 174.799 -2.742 RESID 5 (V): CA 57.736 57.736 61.432 -3.696 RESID 5 (V): CB 31.447 31.447 33.866 -2.419 RESID 5 (V): H 9.265 9.265 9.031 0.234 RESID 6 (K): N 127.748 127.748 128.839 -1.091 RESID 6 (K): HA 5.198 5.198 5.181 0.017 RESID 6 (K): C 174.397 174.397 176.289 -1.892 RESID 6 (K): CA 51.909 51.909 55.064 -3.155 RESID 6 (K): CB 31.628 31.628 35.229 -3.601 RESID 6 (K): H 8.877 8.877 9.220 -0.343 RESID 7 (T): N 115.238 115.238 115.033 0.205 RESID 7 (T): HA 4.834 4.834 5.438 -0.604 RESID 7 (T): C 174.188 174.188 176.438 -2.250 RESID 7 (T): CA 57.716 57.716 59.033 -1.317 RESID 7 (T): CB 67.853 67.853 71.583 -3.730 RESID 7 (T): H 8.665 8.665 8.182 0.483 RESID 8 (L): N 121.464 121.464 120.436 1.028 RESID 8 (L): HA 4.214 4.214 4.332 -0.118 RESID 8 (L): C 176.092 176.092 178.355 -2.263 RESID 8 (L): CA 54.818 54.818 56.986 -2.167 RESID 8 (L): CB 39.197 39.197 41.703 -2.506 RESID 8 (L): H 9.081 9.081 8.962 0.119 RESID 9 (T): N 105.883 105.883 110.224 -4.341 RESID 9 (T): HA 4.501 4.501 4.318 0.183 RESID 9 (T): C 170.883 170.883 176.005 -5.122 RESID 9 (T): CA 58.697 58.697 61.921 -3.224 RESID 9 (T): CB 66.378 66.378 69.465 -3.087 RESID 9 (T): H 7.576 7.576 8.186 -0.610 RESID 10 (G): N 109.808 109.808 111.505 -1.697 RESID 10 (G): C 171.238 171.238 173.639 -2.401 RESID 10 (G): CA 42.672 42.672 45.253 -2.581 RESID 10 (G): H 7.715 7.715 7.874 -0.159 RESID 11 (K): N 121.909 121.909 122.475 -0.566 RESID 11 (K): HA 4.260 4.260 4.405 -0.145 RESID 11 (K): C 173.006 173.006 175.456 -2.450 RESID 11 (K): CA 53.587 53.587 55.939 -2.352 RESID 11 (K): CB 30.713 30.713 33.187 -2.474 RESID 11 (K): H 7.203 7.203 7.497 -0.294 RESID 12 (T): N 120.562 120.562 122.830 -2.268 RESID 12 (T): HA 4.955 4.955 4.898 0.057 RESID 12 (T): C 171.569 171.569 174.498 -2.929 RESID 12 (T): CA 59.745 59.745 61.469 -1.724 RESID 12 (T): CB 67.013 67.013 68.777 -1.764 RESID 12 (T): H 8.569 8.569 8.573 -0.004 RESID 13 (I): N 127.751 127.751 129.420 -1.669 RESID 13 (I): HA 4.435 4.435 4.335 0.100 RESID 13 (I): C 172.459 172.459 175.444 -2.985 RESID 13 (I): CA 57.259 57.259 60.498 -3.239 RESID 13 (I): CB 38.142 38.142 38.458 -0.316 RESID 13 (I): H 9.486 9.486 9.105 0.381 RESID 14 (T): N 121.157 121.157 123.607 -2.450 RESID 14 (T): HA 4.881 4.881 5.193 -0.312 RESID 14 (T): C 170.924 170.924 174.005 -3.081 RESID 14 (T): CA 59.218 59.218 61.589 -2.371 RESID 14 (T): CB 66.959 66.959 69.871 -2.912 RESID 14 (T): H 8.677 8.677 8.522 0.155 RESID 15 (L): N 125.263 125.263 124.767 0.496 RESID 15 (L): CA 50.091 50.091 53.026 -2.934 RESID 15 (L): CB 44.065 44.065 46.128 -2.063 RESID 15 (L): H 8.723 8.723 8.116 0.607 RESID 16 (E): N 123.157 123.157 121.690 1.467 RESID 16 (E): HA 4.829 4.829 4.676 0.153 RESID 16 (E): C 172.992 172.992 175.790 -2.798 RESID 16 (E): CA 52.148 52.148 55.183 -3.035 RESID 16 (E): CB 26.950 26.950 30.214 -3.264 RESID 16 (E): H 8.063 8.063 8.549 -0.486 RESID 17 (V): N 117.580 117.580 120.035 -2.455 RESID 17 (V): HA 4.607 4.607 4.665 -0.058 RESID 17 (V): C 171.487 171.487 174.596 -3.109 RESID 17 (V): CA 55.770 55.770 59.315 -3.545 RESID 17 (V): CB 33.896 33.896 34.750 -0.854 RESID 17 (V): H 8.771 8.771 8.316 0.455 RESID 18 (E): N 119.693 119.693 123.598 -3.905 RESID 18 (E): CA 50.107 50.107 53.052 -2.945 RESID 18 (E): CB 27.851 27.851 31.243 -3.392 RESID 18 (E): H 8.666 8.666 9.435 -0.769 RESID 19 (P): HA 4.008 4.008 4.068 -0.060 RESID 19 (P): C 172.569 172.569 177.604 -5.035 RESID 19 (P): CA 62.659 62.659 66.070 -3.411 RESID 19 (P): CB 29.100 29.100 31.831 -2.731 RESID 20 (S): N 103.369 103.369 107.653 -4.284 RESID 20 (S): HA 4.276 4.276 4.328 -0.052 RESID 20 (S): C 171.991 171.991 175.201 -3.210 RESID 20 (S): CA 54.766 54.766 59.136 -4.370 RESID 20 (S): CB 60.697 60.697 62.035 -1.339 RESID 20 (S): H 6.980 6.980 8.144 -1.164 RESID 21 (D): N 123.727 123.727 124.381 -0.654 RESID 21 (D): HA 4.615 4.615 4.731 -0.116 RESID 21 (D): C 173.377 173.377 175.126 -1.749 RESID 21 (D): CA 52.928 52.928 53.920 -0.992 RESID 21 (D): CB 38.218 38.218 39.007 -0.789 RESID 21 (D): H 7.939 7.939 8.498 -0.559 RESID 22 (T): N 108.327 108.327 111.012 -2.685 RESID 22 (T): HA 4.765 4.765 4.173 0.592 RESID 22 (T): C 173.864 173.864 176.609 -2.745 RESID 22 (T): CA 57.170 57.170 61.835 -4.665 RESID 22 (T): CB 68.745 68.745 70.352 -1.607 RESID 22 (T): H 7.838 7.838 7.628 0.210 RESID 23 (I): N 121.289 121.289 123.693 -2.404 RESID 23 (I): CA 59.605 59.605 64.381 -4.776 RESID 23 (I): CB 32.098 32.098 35.648 -3.550 RESID 23 (I): H 8.377 8.377 8.590 -0.213 RESID 24 (E): HA 3.778 3.778 3.994 -0.216 RESID 24 (E): C 176.287 176.287 179.049 -2.762 RESID 24 (E): CA 57.922 57.922 59.791 -1.869 RESID 24 (E): CB 25.951 25.951 29.189 -3.238 RESID 25 (N): N 121.354 121.354 118.402 2.952 RESID 25 (N): HA 4.294 4.294 4.508 -0.214 RESID 25 (N): C 175.381 175.381 177.633 -2.252 RESID 25 (N): CA 53.288 53.288 56.074 -2.786 RESID 25 (N): CB 35.772 35.772 38.186 -2.414 RESID 25 (N): H 7.934 7.934 8.652 -0.718 RESID 26 (A): N 123.210 123.210 123.634 -0.424 RESID 26 (A): HA 3.814 3.814 3.985 -0.171 RESID 26 (A): C 176.419 176.419 179.215 -2.796 RESID 26 (A): CA 53.148 53.148 55.016 -1.868 RESID 26 (A): CB 13.219 13.219 18.420 -5.201 RESID 26 (A): H 8.082 8.082 8.249 -0.167 RESID 27 (K): N 116.593 116.593 118.318 -1.725 RESID 27 (K): HA 4.458 4.458 4.164 0.294 RESID 27 (K): C 177.725 177.725 178.681 -0.956 RESID 27 (K): CA 56.376 56.376 59.554 -3.178 RESID 27 (K): CB 31.107 31.107 32.389 -1.282 RESID 27 (K): H 8.435 8.435 8.250 0.185 RESID 28 (A): N 124.181 124.181 121.663 2.518 RESID 28 (A): HA 4.060 4.060 4.148 -0.088 RESID 28 (A): C 177.553 177.553 179.573 -2.020 RESID 28 (A): CA 52.586 52.586 54.872 -2.286 RESID 28 (A): CB 14.926 14.926 18.416 -3.490 RESID 28 (A): H 7.994 7.994 7.339 0.655 RESID 29 (K): N 119.797 119.797 119.146 0.651 RESID 29 (K): HA 4.108 4.108 4.039 0.069 RESID 29 (K): C 177.518 177.518 179.206 -1.688 RESID 29 (K): CA 56.973 56.973 59.449 -2.476 RESID 29 (K): CB 30.513 30.513 32.510 -1.997 RESID 29 (K): H 7.772 7.772 7.387 0.385 RESID 30 (I): N 121.733 121.733 120.235 1.498 RESID 30 (I): C 175.418 175.418 177.342 -1.924 RESID 30 (I): CA 63.402 63.402 64.922 -1.520 RESID 30 (I): CB 34.176 34.176 37.980 -3.804 RESID 30 (I): H 8.116 8.116 7.860 0.256 RESID 31 (Q): N 123.502 123.502 120.762 2.740 RESID 31 (Q): HA 3.717 3.717 3.958 -0.241 RESID 31 (Q): C 176.105 176.105 178.500 -2.395 RESID 31 (Q): CA 57.280 57.280 59.577 -2.297 RESID 31 (Q): CB 24.923 24.923 28.393 -3.470 RESID 31 (Q): H 8.470 8.470 8.119 0.351 RESID 32 (D): N 119.845 119.845 117.992 1.853 RESID 32 (D): HA 4.240 4.240 4.462 -0.222 RESID 32 (D): C 174.580 174.580 177.378 -2.798 RESID 32 (D): CA 54.645 54.645 56.575 -1.930 RESID 32 (D): CB 38.278 38.278 40.721 -2.442 RESID 32 (D): H 7.968 7.968 7.851 0.117 RESID 33 (K): N 115.538 115.538 118.746 -3.208 RESID 33 (K): HA 4.221 4.221 4.320 -0.099 RESID 33 (K): C 175.061 175.061 178.008 -2.947 RESID 33 (K): CA 55.646 55.646 57.663 -2.017 RESID 33 (K): CB 31.375 31.375 33.909 -2.534 RESID 33 (K): H 7.317 7.317 7.495 -0.178 RESID 34 (E): N 114.381 114.381 115.925 -1.544 RESID 34 (E): HA 4.478 4.478 4.443 0.035 RESID 34 (E): C 175.201 175.201 177.229 -2.028 RESID 34 (E): CA 52.647 52.647 56.638 -3.991 RESID 34 (E): CB 30.534 30.534 31.132 -0.598 RESID 34 (E): H 8.641 8.641 8.451 0.190 RESID 35 (G): N 108.886 108.886 109.351 -0.465 RESID 35 (G): C 170.752 170.752 174.028 -3.276 RESID 35 (G): CA 43.318 43.318 45.750 -2.432 RESID 35 (G): H 8.485 8.485 8.383 0.102 RESID 36 (I): N 117.194 117.194 120.663 -3.469 RESID 36 (I): H 7.001 7.001 7.499 -0.498 RESID 38 (P): C 175.477 175.477 177.885 -2.408 RESID 38 (P): CA 48.557 48.557 65.686 -17.129 RESID 38 (P): CB 30.070 30.070 31.872 -1.802 RESID 39 (D): N 113.577 113.577 115.068 -1.491 RESID 39 (D): HA 4.322 4.322 4.434 -0.112 RESID 39 (D): C 174.305 174.305 177.372 -3.067 RESID 39 (D): CA 53.112 53.112 56.547 -3.435 RESID 39 (D): CB 37.063 37.063 40.749 -3.686 RESID 39 (D): H 8.464 8.464 8.379 0.085 RESID 40 (Q): N 116.928 116.928 116.038 0.890 RESID 40 (Q): HA 4.362 4.362 4.513 -0.151 RESID 40 (Q): C 172.581 172.581 174.685 -2.104 RESID 40 (Q): CA 52.949 52.949 55.301 -2.352 RESID 40 (Q): CB 27.400 27.400 29.838 -2.438 RESID 40 (Q): H 7.760 7.760 8.152 -0.392 RESID 41 (Q): N 118.031 118.031 119.168 -1.137 RESID 41 (Q): HA 4.126 4.126 4.474 -0.348 RESID 41 (Q): C 173.403 173.403 174.651 -1.248 RESID 41 (Q): CA 53.876 53.876 55.518 -1.642 RESID 41 (Q): CB 28.849 28.849 30.732 -1.883 RESID 41 (Q): H 7.408 7.408 7.232 0.176 RESID 42 (R): N 123.035 123.035 124.430 -1.395 RESID 42 (R): HA 4.394 4.394 4.681 -0.287 RESID 42 (R): C 171.201 171.201 173.860 -2.659 RESID 42 (R): CA 52.379 52.379 55.007 -2.628 RESID 42 (R): CB 28.878 28.878 33.262 -4.384 RESID 42 (R): H 8.457 8.457 8.409 0.048 RESID 43 (L): N 124.333 124.333 127.164 -2.831 RESID 43 (L): HA 5.251 5.251 5.136 0.115 RESID 43 (L): C 172.511 172.511 175.481 -2.970 RESID 43 (L): CA 50.339 50.339 54.229 -3.890 RESID 43 (L): CB 42.987 42.987 43.559 -0.572 RESID 43 (L): H 8.712 8.712 8.793 -0.081 RESID 44 (I): N 122.410 122.410 123.842 -1.432 RESID 44 (I): HA 4.846 4.846 4.758 0.088 RESID 44 (I): C 173.062 173.062 174.197 -1.135 RESID 44 (I): CA 56.299 56.299 59.922 -3.623 RESID 44 (I): CB 38.425 38.425 40.902 -2.477 RESID 44 (I): H 9.027 9.027 9.301 -0.274 RESID 45 (F): N 125.022 125.022 126.784 -1.762 RESID 45 (F): HA 5.107 5.107 5.106 0.001 RESID 45 (F): C 171.853 171.853 174.514 -2.661 RESID 45 (F): CA 53.721 53.721 56.910 -3.189 RESID 45 (F): CB 40.913 40.913 43.242 -2.329 RESID 45 (F): H 8.760 8.760 9.112 -0.352 RESID 46 (A): N 101.024 101.024 128.919 -27.895 RESID 46 (A): HA 3.629 3.629 3.570 0.059 RESID 46 (A): C 174.575 174.575 177.392 -2.817 RESID 46 (A): CA 49.710 49.710 52.745 -3.035 RESID 46 (A): CB 13.728 13.728 16.954 -3.226 RESID 46 (A): H 8.924 8.924 8.377 0.547 RESID 47 (G): N 102.622 102.622 103.425 -0.803 RESID 47 (G): C 171.009 171.009 174.523 -3.514 RESID 47 (G): CA 42.643 42.643 45.097 -2.454 RESID 47 (G): H 8.091 8.091 8.405 -0.314 RESID 48 (K): N 121.881 121.881 121.378 0.503 RESID 48 (K): HA 4.516 4.516 4.548 -0.032 RESID 48 (K): C 171.863 171.863 175.377 -3.514 RESID 48 (K): CA 51.860 51.860 55.182 -3.322 RESID 48 (K): CB 31.726 31.726 34.446 -2.720 RESID 48 (K): H 7.889 7.889 7.854 0.035 RESID 49 (Q): N 122.956 122.956 123.815 -0.859 RESID 49 (Q): HA 4.423 4.423 4.368 0.055 RESID 49 (Q): C 172.842 172.842 175.513 -2.671 RESID 49 (Q): CA 53.182 53.182 55.652 -2.470 RESID 49 (Q): CB 26.317 26.317 29.730 -3.413 RESID 49 (Q): H 8.568 8.568 8.598 -0.030 RESID 50 (L): N 125.688 125.688 128.341 -2.653 RESID 50 (L): HA 3.936 3.936 4.268 -0.332 RESID 50 (L): C 173.898 173.898 176.747 -2.849 RESID 50 (L): CA 51.622 51.622 54.414 -2.792 RESID 50 (L): CB 38.560 38.560 41.891 -3.330 RESID 50 (L): H 8.469 8.469 8.067 0.402 RESID 51 (E): N 123.295 123.295 123.835 -0.540 RESID 51 (E): HA 4.390 4.390 4.489 -0.099 RESID 51 (E): C 172.755 172.755 176.191 -3.436 RESID 51 (E): CA 53.291 53.291 55.209 -1.918 RESID 51 (E): CB 29.077 29.077 31.790 -2.713 RESID 51 (E): H 8.300 8.300 8.406 -0.106 RESID 52 (D): N 120.648 120.648 122.434 -1.786 RESID 52 (D): HA 3.967 3.967 4.488 -0.521 RESID 52 (D): CA 53.788 53.788 55.019 -1.231 RESID 52 (D): CB 38.031 38.031 40.185 -2.154 RESID 52 (D): H 8.102 8.102 8.587 -0.485 RESID 53 (G): C 172.142 172.142 174.409 -2.267 RESID 53 (G): CA 42.457 42.457 45.001 -2.544 RESID 54 (R): N 119.409 119.409 122.919 -3.510 RESID 54 (R): HA 4.609 4.609 4.578 0.031 RESID 54 (R): C 172.600 172.600 175.978 -3.378 RESID 54 (R): CA 51.728 51.728 54.242 -2.514 RESID 54 (R): CB 29.778 29.778 30.367 -0.589 RESID 54 (R): H 7.377 7.377 7.831 -0.454 RESID 55 (T): N 108.818 108.818 110.976 -2.158 RESID 55 (T): HA 5.100 5.100 4.643 0.457 RESID 55 (T): C 173.646 173.646 176.018 -2.372 RESID 55 (T): CA 57.137 57.137 60.094 -2.958 RESID 55 (T): CB 69.392 69.392 71.486 -2.094 RESID 55 (T): H 8.722 8.722 8.617 0.105 RESID 56 (L): N 118.820 118.820 120.340 -1.520 RESID 56 (L): HA 4.003 4.003 3.988 0.015 RESID 56 (L): C 178.116 178.116 178.618 -0.502 RESID 56 (L): CA 56.212 56.212 58.429 -2.217 RESID 56 (L): CB 37.117 37.117 41.462 -4.345 RESID 56 (L): H 8.274 8.274 8.573 -0.299 RESID 57 (S): N 113.308 113.308 113.053 0.255 RESID 57 (S): HA 4.156 4.156 4.249 -0.093 RESID 57 (S): C 175.496 175.496 176.236 -0.740 RESID 57 (S): CA 58.303 58.303 61.108 -2.805 RESID 57 (S): CB 59.833 59.833 62.749 -2.916 RESID 57 (S): H 8.460 8.460 7.999 0.461 RESID 58 (D): N 124.730 124.730 121.747 2.983 RESID 58 (D): HA 4.213 4.213 4.433 -0.220 RESID 58 (D): C 174.580 174.580 177.666 -3.086 RESID 58 (D): CA 54.680 54.680 56.593 -1.913 RESID 58 (D): CB 37.616 37.616 40.641 -3.025 RESID 58 (D): H 7.870 7.870 7.485 0.385 RESID 59 (Y): N 115.818 115.818 116.541 -0.723 RESID 59 (Y): HA 4.570 4.570 4.490 0.080 RESID 59 (Y): C 171.991 171.991 174.372 -2.381 RESID 59 (Y): CA 55.415 55.415 58.888 -3.473 RESID 59 (Y): CB 37.102 37.102 38.683 -1.581 RESID 59 (Y): H 7.201 7.201 7.703 -0.502 RESID 60 (N): N 115.567 115.567 114.005 1.562 RESID 60 (N): HA 4.272 4.272 4.330 -0.058 RESID 60 (N): C 171.465 171.465 175.077 -3.612 RESID 60 (N): CA 51.490 51.490 54.053 -2.563 RESID 60 (N): CB 34.479 34.479 36.670 -2.191 RESID 60 (N): H 8.111 8.111 7.498 0.613 RESID 61 (I): N 118.803 118.803 119.351 -0.548 RESID 61 (I): HA 3.238 3.238 3.709 -0.471 RESID 61 (I): C 171.644 171.644 175.421 -3.777 RESID 61 (I): CA 59.823 59.823 62.452 -2.629 RESID 61 (I): CB 34.075 34.075 38.375 -4.300 RESID 61 (I): H 7.054 7.054 7.864 -0.810 RESID 62 (Q): N 125.162 125.162 125.927 -0.765 RESID 62 (Q): HA 4.418 4.418 4.424 -0.006 RESID 62 (Q): C 172.617 172.617 175.408 -2.791 RESID 62 (Q): CA 50.846 50.846 55.399 -4.553 RESID 62 (Q): CB 29.645 29.645 29.772 -0.127 RESID 62 (Q): H 7.590 7.590 7.861 -0.271 RESID 63 (K): N 120.584 120.584 116.972 3.612 RESID 63 (K): HA 3.856 3.856 4.115 -0.259 RESID 63 (K): C 173.326 173.326 176.370 -3.044 RESID 63 (K): CA 55.335 55.335 57.934 -2.599 RESID 63 (K): CB 29.776 29.776 32.601 -2.825 RESID 63 (K): H 8.388 8.388 8.506 -0.118 RESID 64 (E): N 115.246 115.246 117.551 -2.305 RESID 64 (E): HA 3.246 3.246 4.637 -1.391 RESID 64 (E): C 172.458 172.458 175.641 -3.183 RESID 64 (E): CA 55.717 55.717 55.661 0.056 RESID 64 (E): CB 23.352 23.352 30.916 -7.564 RESID 64 (E): H 9.263 9.263 8.004 1.259 RESID 65 (S): N 115.343 115.343 115.176 0.167 RESID 65 (S): HA 4.530 4.530 4.436 0.094 RESID 65 (S): C 169.283 169.283 173.963 -4.680 RESID 65 (S): CA 58.417 58.417 60.279 -1.862 RESID 65 (S): CB 62.184 62.184 63.790 -1.606 RESID 65 (S): H 7.749 7.749 7.782 -0.033 RESID 66 (T): N 117.280 117.280 117.741 -0.461 RESID 66 (T): HA 5.187 5.187 5.142 0.045 RESID 66 (T): C 170.924 170.924 174.030 -3.106 RESID 66 (T): CA 59.839 59.839 61.778 -1.939 RESID 66 (T): CB 67.484 67.484 69.920 -2.436 RESID 66 (T): H 8.643 8.643 8.403 0.240 RESID 67 (L): N 128.021 128.021 127.716 0.305 RESID 67 (L): HA 5.001 5.001 4.801 0.200 RESID 67 (L): C 172.619 172.619 175.333 -2.714 RESID 67 (L): CA 51.194 51.194 54.063 -2.869 RESID 67 (L): CB 41.840 41.840 44.437 -2.597 RESID 67 (L): H 9.371 9.371 9.265 0.106 RESID 68 (H): N 118.799 118.799 119.736 -0.937 RESID 68 (H): HA 5.079 5.079 5.233 -0.154 RESID 68 (H): C 170.775 170.775 174.321 -3.546 RESID 68 (H): CA 53.123 53.123 55.533 -2.410 RESID 68 (H): CB 29.299 29.299 30.960 -1.661 RESID 68 (H): H 9.153 9.153 9.317 -0.164 RESID 69 (L): N 123.850 123.850 128.393 -4.543 RESID 69 (L): HA 5.103 5.103 5.018 0.085 RESID 69 (L): C 172.631 172.631 174.858 -2.227 RESID 69 (L): CA 51.018 51.018 53.807 -2.789 RESID 69 (L): CB 41.605 41.605 42.695 -1.090 RESID 69 (L): H 8.228 8.228 9.190 -0.962 RESID 70 (V): N 126.798 126.798 128.308 -1.510 RESID 70 (V): CA 57.924 57.924 60.772 -2.848 RESID 70 (V): CB 32.129 32.129 35.028 -2.899 RESID 70 (V): H 9.104 9.104 9.326 -0.222 RESID 71 (L): N 123.291 123.291 123.762 -0.471 RESID 71 (L): HA 4.924 4.924 4.823 0.101 RESID 71 (L): C 175.094 175.094 176.483 -1.389 RESID 71 (L): CA 51.286 51.286 53.427 -2.141 RESID 71 (L): CB 40.046 40.046 42.565 -2.519 RESID 71 (L): H 8.092 8.092 8.319 -0.227 RESID 72 (R): N 123.645 123.645 126.299 -2.654 RESID 72 (R): HA 4.187 4.187 4.494 -0.307 RESID 72 (R): C 172.602 172.602 174.493 -1.891 RESID 72 (R): CA 52.984 52.984 55.736 -2.752 RESID 72 (R): CB 28.598 28.598 31.026 -2.429 RESID 72 (R): H 8.530 8.530 8.635 -0.105 RESID 73 (L): N 124.507 124.507 126.610 -2.103 RESID 73 (L): HA 4.298 4.298 4.457 -0.159 RESID 73 (L): C 174.677 174.677 175.227 -0.550 RESID 73 (L): CA 52.180 52.180 55.210 -3.030 RESID 73 (L): CB 39.729 39.729 43.802 -4.073 RESID 73 (L): H 8.293 8.293 8.516 -0.223 RESID 74 (R): N 121.922 121.922 123.217 -1.295 RESID 74 (R): HA 4.213 4.213 4.676 -0.463 RESID 74 (R): C 174.093 174.093 175.773 -1.680 RESID 74 (R): CA 53.793 53.793 55.718 -1.925 RESID 74 (R): CB 27.972 27.972 31.549 -3.578 RESID 74 (R): H 8.358 8.358 8.265 0.093 RESID 75 (G): N 111.019 111.019 108.631 2.388 RESID 75 (G): C 170.901 170.901 174.360 -3.459 RESID 75 (G): CA 42.518 42.518 45.234 -2.716 RESID 75 (G): H 8.413 8.413 8.606 -0.193 N HA C CA CB H RESID 3 (I): 1.442 -0.270 -3.890 -2.530 -1.753 -0.040 RESID 4 (F): 0.665 0.366 -2.591 -3.548 -3.408 -0.062 RESID 5 (V): -1.824 -0.048 -2.742 -3.696 -2.419 0.234 RESID 6 (K): -1.091 0.017 -1.892 -3.155 -3.601 -0.343 RESID 7 (T): 0.205 -0.604 -2.250 -1.317 -3.730 0.483 RESID 8 (L): 1.028 -0.118 -2.263 -2.167 -2.506 0.119 RESID 9 (T): -4.341 0.183 -5.122 -3.224 -3.087 -0.610 RESID 10 (G): -1.697 ----- -2.401 -2.581 ----- -0.159 RESID 11 (K): -0.566 -0.145 -2.450 -2.352 -2.474 -0.294 RESID 12 (T): -2.268 0.057 -2.929 -1.724 -1.764 -0.004 RESID 13 (I): -1.669 0.100 -2.985 -3.239 -0.316 0.381 RESID 14 (T): -2.450 -0.312 -3.081 -2.371 -2.912 0.155 RESID 15 (L): 0.496 ----- ----- -2.934 -2.063 0.607 RESID 16 (E): 1.467 0.153 -2.798 -3.035 -3.264 -0.486 RESID 17 (V): -2.455 -0.058 -3.109 -3.545 -0.854 0.455 RESID 18 (E): -3.905 ----- ----- -2.945 -3.392 -0.769 RESID 19 (P): ----- -0.060 -5.035 -3.411 -2.731 ----- RESID 20 (S): -4.284 -0.052 -3.210 -4.370 -1.339 -1.164 RESID 21 (D): -0.654 -0.116 -1.749 -0.992 -0.789 -0.559 RESID 22 (T): -2.685 0.592 -2.745 -4.665 -1.607 0.210 RESID 23 (I): -2.404 ----- ----- -4.776 -3.550 -0.213 RESID 24 (E): ----- -0.216 -2.762 -1.869 -3.238 ----- RESID 25 (N): 2.952 -0.214 -2.252 -2.786 -2.414 -0.718 RESID 26 (A): -0.424 -0.171 -2.796 -1.868 -5.201 -0.167 RESID 27 (K): -1.725 0.294 -0.956 -3.178 -1.282 0.185 RESID 28 (A): 2.518 -0.088 -2.020 -2.286 -3.490 0.655 RESID 29 (K): 0.651 0.069 -1.688 -2.476 -1.997 0.385 RESID 30 (I): 1.498 ----- -1.924 -1.520 -3.804 0.256 RESID 31 (Q): 2.740 -0.241 -2.395 -2.297 -3.470 0.351 RESID 32 (D): 1.853 -0.222 -2.798 -1.930 -2.442 0.117 RESID 33 (K): -3.208 -0.099 -2.947 -2.017 -2.534 -0.178 RESID 34 (E): -1.544 0.035 -2.028 -3.991 -0.598 0.190 RESID 35 (G): -0.465 ----- -3.276 -2.432 ----- 0.102 RESID 36 (I): -3.469 ----- ----- ----- ----- -0.498 RESID 38 (P): ----- ----- -2.408 -17.129 -1.802 ----- RESID 39 (D): -1.491 -0.112 -3.067 -3.435 -3.686 0.085 RESID 40 (Q): 0.890 -0.151 -2.104 -2.352 -2.438 -0.392 RESID 41 (Q): -1.137 -0.348 -1.248 -1.642 -1.883 0.176 RESID 42 (R): -1.395 -0.287 -2.659 -2.628 -4.384 0.048 RESID 43 (L): -2.831 0.115 -2.970 -3.890 -0.572 -0.081 RESID 44 (I): -1.432 0.088 -1.135 -3.623 -2.477 -0.274 RESID 45 (F): -1.762 0.001 -2.661 -3.189 -2.329 -0.352 RESID 46 (A): -27.895 0.059 -2.817 -3.035 -3.226 0.547 RESID 47 (G): -0.803 ----- -3.514 -2.454 ----- -0.314 RESID 48 (K): 0.503 -0.032 -3.514 -3.322 -2.720 0.035 RESID 49 (Q): -0.859 0.055 -2.671 -2.470 -3.413 -0.030 RESID 50 (L): -2.653 -0.332 -2.849 -2.792 -3.330 0.402 RESID 51 (E): -0.540 -0.099 -3.436 -1.918 -2.713 -0.106 RESID 52 (D): -1.786 -0.521 ----- -1.231 -2.154 -0.485 RESID 53 (G): ----- ----- -2.267 -2.544 ----- ----- RESID 54 (R): -3.510 0.031 -3.378 -2.514 -0.589 -0.454 RESID 55 (T): -2.158 0.457 -2.372 -2.958 -2.094 0.105 RESID 56 (L): -1.520 0.015 -0.502 -2.217 -4.345 -0.299 RESID 57 (S): 0.255 -0.093 -0.740 -2.805 -2.916 0.461 RESID 58 (D): 2.983 -0.220 -3.086 -1.913 -3.025 0.385 RESID 59 (Y): -0.723 0.080 -2.381 -3.473 -1.581 -0.502 RESID 60 (N): 1.562 -0.058 -3.612 -2.563 -2.191 0.613 RESID 61 (I): -0.548 -0.471 -3.777 -2.629 -4.300 -0.810 RESID 62 (Q): -0.765 -0.006 -2.791 -4.553 -0.127 -0.271 RESID 63 (K): 3.612 -0.259 -3.044 -2.599 -2.825 -0.118 RESID 64 (E): -2.305 -1.391 -3.183 0.056 -7.564 1.259 RESID 65 (S): 0.167 0.094 -4.680 -1.862 -1.606 -0.033 RESID 66 (T): -0.461 0.045 -3.106 -1.939 -2.436 0.240 RESID 67 (L): 0.305 0.200 -2.714 -2.869 -2.597 0.106 RESID 68 (H): -0.937 -0.154 -3.546 -2.410 -1.661 -0.164 RESID 69 (L): -4.543 0.085 -2.227 -2.789 -1.090 -0.962 RESID 70 (V): -1.510 ----- ----- -2.848 -2.899 -0.222 RESID 71 (L): -0.471 0.101 -1.389 -2.141 -2.519 -0.227 RESID 72 (R): -2.654 -0.307 -1.891 -2.752 -2.429 -0.105 RESID 73 (L): -2.103 -0.159 -0.550 -3.030 -4.073 -0.223 RESID 74 (R): -1.295 -0.463 -1.680 -1.925 -3.578 0.093 RESID 75 (G): 2.388 ----- -3.459 -2.716 ----- -0.193 DATA CS_STAT_INFO N RMS: 4.001 ppm Count: 69 Average Difference: 1.106 +/- 3.874 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 66 Average Difference: 0.059 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 2.775 ppm Count: 67 Average Difference: 2.610 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 3.441 ppm Count: 72 Average Difference: 2.878 +/- 1.899 ppm DATA CS_STAT_INFO CB RMS: 2.899 ppm Count: 67 Average Difference: 2.624 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 69 Average Difference: 0.042 +/- 0.423 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 119.883 2.961 RESID 2 (Q): HA 5.175 5.175 5.199 -0.024 RESID 2 (Q): C 173.044 173.044 173.515 -0.471 RESID 2 (Q): CA 52.349 52.349 54.704 -2.355 RESID 2 (Q): CB 27.798 27.798 32.410 -4.612 RESID 2 (Q): H 8.830 8.830 8.243 0.587 RESID 3 (I): N 115.593 115.593 115.854 -0.261 RESID 3 (I): HA 4.062 4.062 4.329 -0.267 RESID 3 (I): C 169.741 169.741 173.579 -3.838 RESID 3 (I): CA 56.746 56.746 59.377 -2.631 RESID 3 (I): CB 38.972 38.972 40.850 -1.878 RESID 3 (I): H 8.271 8.271 8.361 -0.090 RESID 4 (F): N 118.748 118.748 118.115 0.633 RESID 4 (F): HA 5.522 5.522 5.112 0.410 RESID 4 (F): C 172.315 172.315 174.922 -2.607 RESID 4 (F): CA 52.589 52.589 56.134 -3.545 RESID 4 (F): CB 38.581 38.581 42.447 -3.866 RESID 4 (F): H 8.567 8.567 8.617 -0.050 RESID 5 (V): N 121.330 121.330 122.827 -1.497 RESID 5 (V): HA 4.650 4.650 4.751 -0.101 RESID 5 (V): C 172.057 172.057 174.877 -2.820 RESID 5 (V): CA 57.736 57.736 61.303 -3.567 RESID 5 (V): CB 31.447 31.447 33.410 -1.963 RESID 5 (V): H 9.265 9.265 9.013 0.252 RESID 6 (K): N 127.748 127.748 129.105 -1.357 RESID 6 (K): HA 5.198 5.198 5.302 -0.104 RESID 6 (K): C 174.397 174.397 176.264 -1.867 RESID 6 (K): CA 51.909 51.909 55.046 -3.137 RESID 6 (K): CB 31.628 31.628 35.544 -3.916 RESID 6 (K): H 8.877 8.877 9.273 -0.396 RESID 7 (T): N 115.238 115.238 114.911 0.327 RESID 7 (T): HA 4.834 4.834 5.127 -0.293 RESID 7 (T): C 174.188 174.188 176.444 -2.256 RESID 7 (T): CA 57.716 57.716 59.418 -1.702 RESID 7 (T): CB 67.853 67.853 71.100 -3.247 RESID 7 (T): H 8.665 8.665 8.256 0.409 RESID 8 (L): N 121.464 121.464 120.714 0.750 RESID 8 (L): HA 4.214 4.214 4.319 -0.105 RESID 8 (L): C 176.092 176.092 177.781 -1.689 RESID 8 (L): CA 54.818 54.818 57.028 -2.210 RESID 8 (L): CB 39.197 39.197 41.501 -2.304 RESID 8 (L): H 9.081 9.081 8.875 0.206 RESID 9 (T): N 105.883 105.883 109.511 -3.628 RESID 9 (T): HA 4.501 4.501 4.368 0.133 RESID 9 (T): C 170.883 170.883 175.781 -4.898 RESID 9 (T): CA 58.697 58.697 61.676 -2.979 RESID 9 (T): CB 66.378 66.378 69.398 -3.020 RESID 9 (T): H 7.576 7.576 7.661 -0.085 RESID 10 (G): N 109.808 109.808 110.772 -0.964 RESID 10 (G): C 171.238 171.238 173.823 -2.585 RESID 10 (G): CA 42.672 42.672 44.975 -2.303 RESID 10 (G): H 7.715 7.715 7.907 -0.192 RESID 11 (K): N 121.909 121.909 122.463 -0.554 RESID 11 (K): HA 4.260 4.260 4.335 -0.075 RESID 11 (K): C 173.006 173.006 175.587 -2.581 RESID 11 (K): CA 53.587 53.587 56.395 -2.808 RESID 11 (K): CB 30.713 30.713 33.078 -2.365 RESID 11 (K): H 7.203 7.203 7.473 -0.270 RESID 12 (T): N 120.562 120.562 122.741 -2.179 RESID 12 (T): HA 4.955 4.955 4.892 0.063 RESID 12 (T): C 171.569 171.569 174.613 -3.044 RESID 12 (T): CA 59.745 59.745 62.037 -2.292 RESID 12 (T): CB 67.013 67.013 68.976 -1.963 RESID 12 (T): H 8.569 8.569 8.495 0.074 RESID 13 (I): N 127.751 127.751 128.744 -0.993 RESID 13 (I): HA 4.435 4.435 4.377 0.058 RESID 13 (I): C 172.459 172.459 175.448 -2.989 RESID 13 (I): CA 57.259 57.259 60.334 -3.075 RESID 13 (I): CB 38.142 38.142 38.382 -0.240 RESID 13 (I): H 9.486 9.486 9.139 0.347 RESID 14 (T): N 121.157 121.157 123.905 -2.748 RESID 14 (T): HA 4.881 4.881 5.156 -0.275 RESID 14 (T): C 170.924 170.924 173.832 -2.908 RESID 14 (T): CA 59.218 59.218 61.885 -2.667 RESID 14 (T): CB 66.959 66.959 69.757 -2.797 RESID 14 (T): H 8.677 8.677 8.516 0.161 RESID 15 (L): N 125.263 125.263 125.519 -0.256 RESID 15 (L): CA 50.091 50.091 52.999 -2.908 RESID 15 (L): CB 44.065 44.065 45.915 -1.850 RESID 15 (L): H 8.723 8.723 8.207 0.516 RESID 16 (E): N 123.157 123.157 122.171 0.986 RESID 16 (E): HA 4.829 4.829 4.764 0.065 RESID 16 (E): C 172.992 172.992 175.427 -2.435 RESID 16 (E): CA 52.148 52.148 55.471 -3.323 RESID 16 (E): CB 26.950 26.950 30.848 -3.898 RESID 16 (E): H 8.063 8.063 8.539 -0.476 RESID 17 (V): N 117.580 117.580 119.218 -1.638 RESID 17 (V): HA 4.607 4.607 4.746 -0.139 RESID 17 (V): C 171.487 171.487 174.713 -3.226 RESID 17 (V): CA 55.770 55.770 59.099 -3.329 RESID 17 (V): CB 33.896 33.896 34.761 -0.865 RESID 17 (V): H 8.771 8.771 8.225 0.546 RESID 18 (E): N 119.693 119.693 120.459 -0.766 RESID 18 (E): CA 50.107 50.107 53.207 -3.100 RESID 18 (E): CB 27.851 27.851 29.945 -2.094 RESID 18 (E): H 8.666 8.666 9.233 -0.567 RESID 19 (P): HA 4.008 4.008 4.422 -0.414 RESID 19 (P): C 172.569 172.569 176.363 -3.794 RESID 19 (P): CA 62.659 62.659 64.123 -1.464 RESID 19 (P): CB 29.100 29.100 31.553 -2.453 RESID 20 (S): N 103.369 103.369 110.509 -7.140 RESID 20 (S): HA 4.276 4.276 4.501 -0.225 RESID 20 (S): C 171.991 171.991 174.645 -2.654 RESID 20 (S): CA 54.766 54.766 57.957 -3.191 RESID 20 (S): CB 60.697 60.697 63.756 -3.059 RESID 20 (S): H 6.980 6.980 7.871 -0.891 RESID 21 (D): N 123.727 123.727 124.497 -0.770 RESID 21 (D): HA 4.615 4.615 4.762 -0.147 RESID 21 (D): C 173.377 173.377 175.582 -2.205 RESID 21 (D): CA 52.928 52.928 54.257 -1.329 RESID 21 (D): CB 38.218 38.218 39.249 -1.031 RESID 21 (D): H 7.939 7.939 7.708 0.231 RESID 22 (T): N 108.327 108.327 110.961 -2.634 RESID 22 (T): HA 4.765 4.765 4.181 0.584 RESID 22 (T): C 173.864 173.864 176.287 -2.423 RESID 22 (T): CA 57.170 57.170 62.026 -4.856 RESID 22 (T): CB 68.745 68.745 70.322 -1.577 RESID 22 (T): H 7.838 7.838 7.538 0.300 RESID 23 (I): N 121.289 121.289 124.526 -3.237 RESID 23 (I): CA 59.605 59.605 65.212 -5.607 RESID 23 (I): CB 32.098 32.098 37.096 -4.998 RESID 23 (I): H 8.377 8.377 8.785 -0.408 RESID 24 (E): HA 3.778 3.778 3.998 -0.220 RESID 24 (E): C 176.287 176.287 178.929 -2.642 RESID 24 (E): CA 57.922 57.922 59.735 -1.813 RESID 24 (E): CB 25.951 25.951 29.337 -3.386 RESID 25 (N): N 121.354 121.354 118.153 3.201 RESID 25 (N): HA 4.294 4.294 4.522 -0.228 RESID 25 (N): C 175.381 175.381 177.502 -2.121 RESID 25 (N): CA 53.288 53.288 55.821 -2.533 RESID 25 (N): CB 35.772 35.772 38.676 -2.904 RESID 25 (N): H 7.934 7.934 8.528 -0.594 RESID 26 (A): N 123.210 123.210 122.731 0.479 RESID 26 (A): HA 3.814 3.814 3.968 -0.154 RESID 26 (A): C 176.419 176.419 179.350 -2.931 RESID 26 (A): CA 53.148 53.148 55.194 -2.046 RESID 26 (A): CB 13.219 13.219 18.432 -5.213 RESID 26 (A): H 8.082 8.082 8.149 -0.067 RESID 27 (K): N 116.593 116.593 118.061 -1.468 RESID 27 (K): HA 4.458 4.458 3.992 0.466 RESID 27 (K): C 177.725 177.725 178.650 -0.925 RESID 27 (K): CA 56.376 56.376 59.380 -3.004 RESID 27 (K): CB 31.107 31.107 32.292 -1.185 RESID 27 (K): H 8.435 8.435 7.930 0.505 RESID 28 (A): N 124.181 124.181 122.770 1.411 RESID 28 (A): HA 4.060 4.060 4.143 -0.083 RESID 28 (A): C 177.553 177.553 179.417 -1.864 RESID 28 (A): CA 52.586 52.586 54.864 -2.278 RESID 28 (A): CB 14.926 14.926 18.459 -3.533 RESID 28 (A): H 7.994 7.994 7.389 0.605 RESID 29 (K): N 119.797 119.797 119.486 0.311 RESID 29 (K): HA 4.108 4.108 3.990 0.118 RESID 29 (K): C 177.518 177.518 179.252 -1.734 RESID 29 (K): CA 56.973 56.973 59.415 -2.442 RESID 29 (K): CB 30.513 30.513 32.468 -1.955 RESID 29 (K): H 7.772 7.772 7.519 0.253 RESID 30 (I): N 121.733 121.733 119.639 2.094 RESID 30 (I): C 175.418 175.418 177.265 -1.847 RESID 30 (I): CA 63.402 63.402 64.868 -1.466 RESID 30 (I): CB 34.176 34.176 38.035 -3.859 RESID 30 (I): H 8.116 8.116 7.927 0.189 RESID 31 (Q): N 123.502 123.502 121.477 2.025 RESID 31 (Q): HA 3.717 3.717 3.991 -0.274 RESID 31 (Q): C 176.105 176.105 178.232 -2.127 RESID 31 (Q): CA 57.280 57.280 59.245 -1.965 RESID 31 (Q): CB 24.923 24.923 28.418 -3.495 RESID 31 (Q): H 8.470 8.470 7.911 0.559 RESID 32 (D): N 119.845 119.845 117.893 1.952 RESID 32 (D): HA 4.240 4.240 4.461 -0.221 RESID 32 (D): C 174.580 174.580 177.299 -2.719 RESID 32 (D): CA 54.645 54.645 56.394 -1.749 RESID 32 (D): CB 38.278 38.278 40.784 -2.506 RESID 32 (D): H 7.968 7.968 7.970 -0.002 RESID 33 (K): N 115.538 115.538 118.710 -3.172 RESID 33 (K): HA 4.221 4.221 4.289 -0.068 RESID 33 (K): C 175.061 175.061 178.118 -3.057 RESID 33 (K): CA 55.646 55.646 57.649 -2.003 RESID 33 (K): CB 31.375 31.375 33.965 -2.590 RESID 33 (K): H 7.317 7.317 7.443 -0.126 RESID 34 (E): N 114.381 114.381 116.000 -1.619 RESID 34 (E): HA 4.478 4.478 4.437 0.041 RESID 34 (E): C 175.201 175.201 177.437 -2.236 RESID 34 (E): CA 52.647 52.647 56.295 -3.648 RESID 34 (E): CB 30.534 30.534 30.544 -0.010 RESID 34 (E): H 8.641 8.641 8.515 0.126 RESID 35 (G): N 108.886 108.886 109.265 -0.379 RESID 35 (G): C 170.752 170.752 174.096 -3.344 RESID 35 (G): CA 43.318 43.318 45.774 -2.456 RESID 35 (G): H 8.485 8.485 8.405 0.080 RESID 36 (I): N 117.194 117.194 121.205 -4.011 RESID 36 (I): H 7.001 7.001 7.454 -0.453 RESID 38 (P): C 175.477 175.477 177.811 -2.334 RESID 38 (P): CA 48.557 48.557 65.369 -16.812 RESID 38 (P): CB 30.070 30.070 31.490 -1.420 RESID 39 (D): N 113.577 113.577 116.822 -3.245 RESID 39 (D): HA 4.322 4.322 4.528 -0.206 RESID 39 (D): C 174.305 174.305 176.868 -2.563 RESID 39 (D): CA 53.112 53.112 56.095 -2.983 RESID 39 (D): CB 37.063 37.063 40.632 -3.568 RESID 39 (D): H 8.464 8.464 8.544 -0.080 RESID 40 (Q): N 116.928 116.928 116.460 0.468 RESID 40 (Q): HA 4.362 4.362 4.568 -0.206 RESID 40 (Q): C 172.581 172.581 174.059 -1.478 RESID 40 (Q): CA 52.949 52.949 55.677 -2.728 RESID 40 (Q): CB 27.400 27.400 30.335 -2.935 RESID 40 (Q): H 7.760 7.760 8.258 -0.498 RESID 41 (Q): N 118.031 118.031 119.257 -1.226 RESID 41 (Q): HA 4.126 4.126 4.505 -0.379 RESID 41 (Q): C 173.403 173.403 174.793 -1.390 RESID 41 (Q): CA 53.876 53.876 55.549 -1.673 RESID 41 (Q): CB 28.849 28.849 30.688 -1.839 RESID 41 (Q): H 7.408 7.408 7.177 0.231 RESID 42 (R): N 123.035 123.035 124.067 -1.032 RESID 42 (R): HA 4.394 4.394 4.697 -0.303 RESID 42 (R): C 171.201 171.201 174.021 -2.820 RESID 42 (R): CA 52.379 52.379 54.930 -2.551 RESID 42 (R): CB 28.878 28.878 33.580 -4.702 RESID 42 (R): H 8.457 8.457 8.629 -0.172 RESID 43 (L): N 124.333 124.333 127.024 -2.691 RESID 43 (L): HA 5.251 5.251 5.067 0.184 RESID 43 (L): C 172.511 172.511 175.571 -3.060 RESID 43 (L): CA 50.339 50.339 54.221 -3.882 RESID 43 (L): CB 42.987 42.987 43.032 -0.045 RESID 43 (L): H 8.712 8.712 8.796 -0.084 RESID 44 (I): N 122.410 122.410 123.726 -1.316 RESID 44 (I): HA 4.846 4.846 4.695 0.151 RESID 44 (I): C 173.062 173.062 174.087 -1.025 RESID 44 (I): CA 56.299 56.299 60.045 -3.746 RESID 44 (I): CB 38.425 38.425 41.350 -2.925 RESID 44 (I): H 9.027 9.027 9.150 -0.123 RESID 45 (F): N 125.022 125.022 127.123 -2.101 RESID 45 (F): HA 5.107 5.107 4.969 0.138 RESID 45 (F): C 171.853 171.853 173.829 -1.976 RESID 45 (F): CA 53.721 53.721 57.375 -3.654 RESID 45 (F): CB 40.913 40.913 43.131 -2.218 RESID 45 (F): H 8.760 8.760 8.919 -0.159 RESID 46 (A): N 101.024 101.024 129.091 -28.067 RESID 46 (A): HA 3.629 3.629 3.602 0.027 RESID 46 (A): C 174.575 174.575 177.847 -3.272 RESID 46 (A): CA 49.710 49.710 51.943 -2.233 RESID 46 (A): CB 13.728 13.728 16.713 -2.986 RESID 46 (A): H 8.924 8.924 8.316 0.608 RESID 47 (G): N 102.622 102.622 104.162 -1.540 RESID 47 (G): C 171.009 171.009 174.089 -3.080 RESID 47 (G): CA 42.643 42.643 45.080 -2.437 RESID 47 (G): H 8.091 8.091 8.552 -0.461 RESID 48 (K): N 121.881 121.881 121.631 0.250 RESID 48 (K): HA 4.516 4.516 4.550 -0.034 RESID 48 (K): C 171.863 171.863 174.974 -3.111 RESID 48 (K): CA 51.860 51.860 55.164 -3.304 RESID 48 (K): CB 31.726 31.726 34.524 -2.798 RESID 48 (K): H 7.889 7.889 7.297 0.592 RESID 49 (Q): N 122.956 122.956 124.391 -1.435 RESID 49 (Q): HA 4.423 4.423 4.288 0.135 RESID 49 (Q): C 172.842 172.842 174.965 -2.123 RESID 49 (Q): CA 53.182 53.182 55.910 -2.728 RESID 49 (Q): CB 26.317 26.317 29.671 -3.354 RESID 49 (Q): H 8.568 8.568 8.537 0.031 RESID 50 (L): N 125.688 125.688 126.021 -0.333 RESID 50 (L): HA 3.936 3.936 4.340 -0.404 RESID 50 (L): C 173.898 173.898 176.830 -2.932 RESID 50 (L): CA 51.622 51.622 53.887 -2.265 RESID 50 (L): CB 38.560 38.560 42.901 -4.341 RESID 50 (L): H 8.469 8.469 7.891 0.578 RESID 51 (E): N 123.295 123.295 120.976 2.319 RESID 51 (E): HA 4.390 4.390 4.641 -0.251 RESID 51 (E): C 172.755 172.755 175.346 -2.591 RESID 51 (E): CA 53.291 53.291 54.627 -1.336 RESID 51 (E): CB 29.077 29.077 33.228 -4.152 RESID 51 (E): H 8.300 8.300 8.418 -0.118 RESID 52 (D): N 120.648 120.648 122.049 -1.401 RESID 52 (D): HA 3.967 3.967 4.549 -0.582 RESID 52 (D): CA 53.788 53.788 55.303 -1.515 RESID 52 (D): CB 38.031 38.031 40.848 -2.817 RESID 52 (D): H 8.102 8.102 8.606 -0.504 RESID 53 (G): C 172.142 172.142 174.441 -2.299 RESID 53 (G): CA 42.457 42.457 44.854 -2.397 RESID 54 (R): N 119.409 119.409 122.484 -3.075 RESID 54 (R): HA 4.609 4.609 4.744 -0.135 RESID 54 (R): C 172.600 172.600 175.790 -3.190 RESID 54 (R): CA 51.728 51.728 54.141 -2.413 RESID 54 (R): CB 29.778 29.778 30.623 -0.845 RESID 54 (R): H 7.377 7.377 7.654 -0.277 RESID 55 (T): N 108.818 108.818 110.221 -1.403 RESID 55 (T): HA 5.100 5.100 4.663 0.437 RESID 55 (T): C 173.646 173.646 175.923 -2.277 RESID 55 (T): CA 57.137 57.137 59.355 -2.219 RESID 55 (T): CB 69.392 69.392 71.838 -2.446 RESID 55 (T): H 8.722 8.722 8.283 0.439 RESID 56 (L): N 118.820 118.820 120.672 -1.852 RESID 56 (L): HA 4.003 4.003 4.037 -0.034 RESID 56 (L): C 178.116 178.116 178.980 -0.864 RESID 56 (L): CA 56.212 56.212 58.596 -2.384 RESID 56 (L): CB 37.117 37.117 41.596 -4.479 RESID 56 (L): H 8.274 8.274 9.006 -0.732 RESID 57 (S): N 113.308 113.308 113.494 -0.186 RESID 57 (S): HA 4.156 4.156 4.243 -0.087 RESID 57 (S): C 175.496 175.496 176.723 -1.227 RESID 57 (S): CA 58.303 58.303 61.767 -3.464 RESID 57 (S): CB 59.833 59.833 62.725 -2.892 RESID 57 (S): H 8.460 8.460 8.116 0.344 RESID 58 (D): N 124.730 124.730 122.858 1.872 RESID 58 (D): HA 4.213 4.213 4.494 -0.281 RESID 58 (D): C 174.580 174.580 177.398 -2.818 RESID 58 (D): CA 54.680 54.680 56.590 -1.910 RESID 58 (D): CB 37.616 37.616 40.641 -3.025 RESID 58 (D): H 7.870 7.870 7.578 0.292 RESID 59 (Y): N 115.818 115.818 117.463 -1.645 RESID 59 (Y): HA 4.570 4.570 4.577 -0.007 RESID 59 (Y): C 171.991 171.991 174.569 -2.578 RESID 59 (Y): CA 55.415 55.415 58.383 -2.968 RESID 59 (Y): CB 37.102 37.102 38.093 -0.991 RESID 59 (Y): H 7.201 7.201 7.943 -0.742 RESID 60 (N): N 115.567 115.567 114.881 0.686 RESID 60 (N): HA 4.272 4.272 4.243 0.029 RESID 60 (N): C 171.465 171.465 174.807 -3.342 RESID 60 (N): CA 51.490 51.490 54.090 -2.600 RESID 60 (N): CB 34.479 34.479 36.212 -1.733 RESID 60 (N): H 8.111 8.111 7.633 0.478 RESID 61 (I): N 118.803 118.803 120.209 -1.406 RESID 61 (I): HA 3.238 3.238 3.843 -0.605 RESID 61 (I): C 171.644 171.644 175.515 -3.871 RESID 61 (I): CA 59.823 59.823 61.704 -1.881 RESID 61 (I): CB 34.075 34.075 38.626 -4.551 RESID 61 (I): H 7.054 7.054 8.323 -1.269 RESID 62 (Q): N 125.162 125.162 126.241 -1.079 RESID 62 (Q): HA 4.418 4.418 4.446 -0.028 RESID 62 (Q): C 172.617 172.617 175.139 -2.522 RESID 62 (Q): CA 50.846 50.846 55.050 -4.204 RESID 62 (Q): CB 29.645 29.645 29.611 0.034 RESID 62 (Q): H 7.590 7.590 7.835 -0.244 RESID 63 (K): N 120.584 120.584 119.099 1.485 RESID 63 (K): HA 3.856 3.856 4.146 -0.290 RESID 63 (K): C 173.326 173.326 176.396 -3.070 RESID 63 (K): CA 55.335 55.335 57.864 -2.529 RESID 63 (K): CB 29.776 29.776 32.845 -3.069 RESID 63 (K): H 8.388 8.388 8.523 -0.135 RESID 64 (E): N 115.246 115.246 117.546 -2.300 RESID 64 (E): HA 3.246 3.246 4.587 -1.341 RESID 64 (E): C 172.458 172.458 175.892 -3.434 RESID 64 (E): CA 55.717 55.717 55.678 0.039 RESID 64 (E): CB 23.352 23.352 30.784 -7.432 RESID 64 (E): H 9.263 9.263 8.088 1.175 RESID 65 (S): N 115.343 115.343 115.923 -0.580 RESID 65 (S): HA 4.530 4.530 4.460 0.070 RESID 65 (S): C 169.283 169.283 173.830 -4.547 RESID 65 (S): CA 58.417 58.417 59.959 -1.542 RESID 65 (S): CB 62.184 62.184 63.667 -1.483 RESID 65 (S): H 7.749 7.749 7.730 0.019 RESID 66 (T): N 117.280 117.280 117.395 -0.115 RESID 66 (T): HA 5.187 5.187 5.137 0.050 RESID 66 (T): C 170.924 170.924 174.081 -3.157 RESID 66 (T): CA 59.839 59.839 61.928 -2.089 RESID 66 (T): CB 67.484 67.484 69.819 -2.335 RESID 66 (T): H 8.643 8.643 8.483 0.160 RESID 67 (L): N 128.021 128.021 128.010 0.011 RESID 67 (L): HA 5.001 5.001 4.775 0.226 RESID 67 (L): C 172.619 172.619 175.289 -2.670 RESID 67 (L): CA 51.194 51.194 54.062 -2.868 RESID 67 (L): CB 41.840 41.840 45.137 -3.297 RESID 67 (L): H 9.371 9.371 9.323 0.048 RESID 68 (H): N 118.799 118.799 120.412 -1.613 RESID 68 (H): HA 5.079 5.079 5.339 -0.260 RESID 68 (H): C 170.775 170.775 174.351 -3.576 RESID 68 (H): CA 53.123 53.123 55.049 -1.926 RESID 68 (H): CB 29.299 29.299 30.985 -1.686 RESID 68 (H): H 9.153 9.153 8.993 0.160 RESID 69 (L): N 123.850 123.850 126.719 -2.869 RESID 69 (L): HA 5.103 5.103 5.107 -0.004 RESID 69 (L): C 172.631 172.631 175.078 -2.447 RESID 69 (L): CA 51.018 51.018 54.012 -2.994 RESID 69 (L): CB 41.605 41.605 43.530 -1.925 RESID 69 (L): H 8.228 8.228 9.033 -0.805 RESID 70 (V): N 126.798 126.798 126.620 0.178 RESID 70 (V): CA 57.924 57.924 60.735 -2.811 RESID 70 (V): CB 32.129 32.129 35.109 -2.980 RESID 70 (V): H 9.104 9.104 9.219 -0.115 RESID 71 (L): N 123.291 123.291 123.760 -0.469 RESID 71 (L): HA 4.924 4.924 4.990 -0.066 RESID 71 (L): C 175.094 175.094 176.504 -1.410 RESID 71 (L): CA 51.286 51.286 53.266 -1.980 RESID 71 (L): CB 40.046 40.046 42.915 -2.869 RESID 71 (L): H 8.092 8.092 8.372 -0.280 RESID 72 (R): N 123.645 123.645 124.646 -1.001 RESID 72 (R): HA 4.187 4.187 4.482 -0.295 RESID 72 (R): C 172.602 172.602 175.315 -2.713 RESID 72 (R): CA 52.984 52.984 55.678 -2.694 RESID 72 (R): CB 28.598 28.598 31.012 -2.414 RESID 72 (R): H 8.530 8.530 8.532 -0.002 RESID 73 (L): N 124.507 124.507 125.129 -0.622 RESID 73 (L): HA 4.298 4.298 4.682 -0.384 RESID 73 (L): C 174.677 174.677 176.852 -2.175 RESID 73 (L): CA 52.180 52.180 53.651 -1.471 RESID 73 (L): CB 39.729 39.729 43.349 -3.620 RESID 73 (L): H 8.293 8.293 8.464 -0.171 RESID 74 (R): N 121.922 121.922 120.935 0.987 RESID 74 (R): HA 4.213 4.213 4.499 -0.286 RESID 74 (R): C 174.093 174.093 176.993 -2.900 RESID 74 (R): CA 53.793 53.793 55.971 -2.178 RESID 74 (R): CB 27.972 27.972 31.422 -3.450 RESID 74 (R): H 8.358 8.358 8.380 -0.022 RESID 75 (G): N 111.019 111.019 112.061 -1.042 RESID 75 (G): C 170.901 170.901 174.254 -3.353 RESID 75 (G): CA 42.518 42.518 44.804 -2.287 RESID 75 (G): H 8.413 8.413 8.701 -0.288 N HA C CA CB H RESID 3 (I): -0.261 -0.267 -3.838 -2.631 -1.878 -0.090 RESID 4 (F): 0.633 0.410 -2.607 -3.545 -3.866 -0.050 RESID 5 (V): -1.497 -0.101 -2.820 -3.567 -1.963 0.252 RESID 6 (K): -1.357 -0.104 -1.867 -3.137 -3.916 -0.396 RESID 7 (T): 0.327 -0.293 -2.256 -1.702 -3.247 0.409 RESID 8 (L): 0.750 -0.105 -1.689 -2.210 -2.304 0.206 RESID 9 (T): -3.628 0.133 -4.898 -2.979 -3.020 -0.085 RESID 10 (G): -0.964 ----- -2.585 -2.303 ----- -0.192 RESID 11 (K): -0.554 -0.075 -2.581 -2.808 -2.365 -0.270 RESID 12 (T): -2.179 0.063 -3.044 -2.292 -1.963 0.074 RESID 13 (I): -0.993 0.058 -2.989 -3.075 -0.240 0.347 RESID 14 (T): -2.748 -0.275 -2.908 -2.667 -2.797 0.161 RESID 15 (L): -0.256 ----- ----- -2.908 -1.850 0.516 RESID 16 (E): 0.986 0.065 -2.435 -3.323 -3.898 -0.476 RESID 17 (V): -1.638 -0.139 -3.226 -3.329 -0.865 0.546 RESID 18 (E): -0.766 ----- ----- -3.100 -2.094 -0.567 RESID 19 (P): ----- -0.414 -3.794 -1.464 -2.453 ----- RESID 20 (S): -7.140 -0.225 -2.654 -3.191 -3.059 -0.891 RESID 21 (D): -0.770 -0.147 -2.205 -1.329 -1.031 0.231 RESID 22 (T): -2.634 0.584 -2.423 -4.856 -1.577 0.300 RESID 23 (I): -3.237 ----- ----- -5.607 -4.998 -0.408 RESID 24 (E): ----- -0.220 -2.642 -1.813 -3.386 ----- RESID 25 (N): 3.201 -0.228 -2.121 -2.533 -2.904 -0.594 RESID 26 (A): 0.479 -0.154 -2.931 -2.046 -5.213 -0.067 RESID 27 (K): -1.468 0.466 -0.925 -3.004 -1.185 0.505 RESID 28 (A): 1.411 -0.083 -1.864 -2.278 -3.533 0.605 RESID 29 (K): 0.311 0.118 -1.734 -2.442 -1.955 0.253 RESID 30 (I): 2.094 ----- -1.847 -1.466 -3.859 0.189 RESID 31 (Q): 2.025 -0.274 -2.127 -1.965 -3.495 0.559 RESID 32 (D): 1.952 -0.221 -2.719 -1.749 -2.506 -0.002 RESID 33 (K): -3.172 -0.068 -3.057 -2.003 -2.590 -0.126 RESID 34 (E): -1.619 0.041 -2.236 -3.648 -0.010 0.126 RESID 35 (G): -0.379 ----- -3.344 -2.456 ----- 0.080 RESID 36 (I): -4.011 ----- ----- ----- ----- -0.453 RESID 38 (P): ----- ----- -2.334 -16.812 -1.420 ----- RESID 39 (D): -3.245 -0.206 -2.563 -2.983 -3.568 -0.080 RESID 40 (Q): 0.468 -0.206 -1.478 -2.728 -2.935 -0.498 RESID 41 (Q): -1.226 -0.379 -1.390 -1.673 -1.839 0.231 RESID 42 (R): -1.032 -0.303 -2.820 -2.551 -4.702 -0.172 RESID 43 (L): -2.691 0.184 -3.060 -3.882 -0.045 -0.084 RESID 44 (I): -1.316 0.151 -1.025 -3.746 -2.925 -0.123 RESID 45 (F): -2.101 0.138 -1.976 -3.654 -2.218 -0.159 RESID 46 (A): -28.067 0.027 -3.272 -2.233 -2.986 0.608 RESID 47 (G): -1.540 ----- -3.080 -2.437 ----- -0.461 RESID 48 (K): 0.250 -0.034 -3.111 -3.304 -2.798 0.592 RESID 49 (Q): -1.435 0.135 -2.123 -2.728 -3.354 0.031 RESID 50 (L): -0.333 -0.404 -2.932 -2.265 -4.341 0.578 RESID 51 (E): 2.319 -0.251 -2.591 -1.336 -4.152 -0.118 RESID 52 (D): -1.401 -0.582 ----- -1.515 -2.817 -0.504 RESID 53 (G): ----- ----- -2.299 -2.397 ----- ----- RESID 54 (R): -3.075 -0.135 -3.190 -2.413 -0.845 -0.277 RESID 55 (T): -1.403 0.437 -2.277 -2.219 -2.446 0.439 RESID 56 (L): -1.852 -0.034 -0.864 -2.384 -4.479 -0.732 RESID 57 (S): -0.186 -0.087 -1.227 -3.464 -2.892 0.344 RESID 58 (D): 1.872 -0.281 -2.818 -1.910 -3.025 0.292 RESID 59 (Y): -1.645 -0.007 -2.578 -2.968 -0.991 -0.742 RESID 60 (N): 0.686 0.029 -3.342 -2.600 -1.733 0.478 RESID 61 (I): -1.406 -0.605 -3.871 -1.881 -4.551 -1.269 RESID 62 (Q): -1.079 -0.028 -2.522 -4.204 0.034 -0.244 RESID 63 (K): 1.485 -0.290 -3.070 -2.529 -3.069 -0.135 RESID 64 (E): -2.300 -1.341 -3.434 0.039 -7.432 1.175 RESID 65 (S): -0.580 0.070 -4.547 -1.542 -1.483 0.019 RESID 66 (T): -0.115 0.050 -3.157 -2.089 -2.335 0.160 RESID 67 (L): 0.011 0.226 -2.670 -2.868 -3.297 0.048 RESID 68 (H): -1.613 -0.260 -3.576 -1.926 -1.686 0.160 RESID 69 (L): -2.869 -0.004 -2.447 -2.994 -1.925 -0.805 RESID 70 (V): 0.178 ----- ----- -2.811 -2.980 -0.115 RESID 71 (L): -0.469 -0.066 -1.410 -1.980 -2.869 -0.280 RESID 72 (R): -1.001 -0.295 -2.713 -2.694 -2.414 -0.002 RESID 73 (L): -0.622 -0.384 -2.175 -1.471 -3.620 -0.171 RESID 74 (R): 0.987 -0.286 -2.900 -2.178 -3.450 -0.022 RESID 75 (G): -1.042 ----- -3.353 -2.287 ----- -0.288 DATA CS_STAT_INFO N RMS: 3.891 ppm Count: 69 Average Difference: 1.182 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 66 Average Difference: 0.076 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 2.708 ppm Count: 67 Average Difference: 2.583 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 3.342 ppm Count: 72 Average Difference: 2.769 +/- 1.884 ppm DATA CS_STAT_INFO CB RMS: 3.029 ppm Count: 67 Average Difference: 2.720 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 69 Average Difference: 0.012 +/- 0.430 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 121.645 1.199 RESID 2 (Q): HA 5.175 5.175 5.246 -0.071 RESID 2 (Q): C 173.044 173.044 174.738 -1.694 RESID 2 (Q): CA 52.349 52.349 54.681 -2.332 RESID 2 (Q): CB 27.798 27.798 32.878 -5.080 RESID 2 (Q): H 8.830 8.830 8.192 0.638 RESID 3 (I): N 115.593 115.593 117.482 -1.889 RESID 3 (I): HA 4.062 4.062 4.261 -0.199 RESID 3 (I): C 169.741 169.741 173.755 -4.014 RESID 3 (I): CA 56.746 56.746 59.551 -2.805 RESID 3 (I): CB 38.972 38.972 40.400 -1.428 RESID 3 (I): H 8.271 8.271 8.420 -0.149 RESID 4 (F): N 118.748 118.748 118.141 0.607 RESID 4 (F): HA 5.522 5.522 5.150 0.372 RESID 4 (F): C 172.315 172.315 174.972 -2.657 RESID 4 (F): CA 52.589 52.589 55.984 -3.395 RESID 4 (F): CB 38.581 38.581 42.288 -3.708 RESID 4 (F): H 8.567 8.567 8.541 0.026 RESID 5 (V): N 121.330 121.330 122.359 -1.029 RESID 5 (V): HA 4.650 4.650 4.608 0.042 RESID 5 (V): C 172.057 172.057 174.851 -2.794 RESID 5 (V): CA 57.736 57.736 61.739 -4.003 RESID 5 (V): CB 31.447 31.447 33.531 -2.084 RESID 5 (V): H 9.265 9.265 8.872 0.393 RESID 6 (K): N 127.748 127.748 128.764 -1.016 RESID 6 (K): HA 5.198 5.198 5.106 0.092 RESID 6 (K): C 174.397 174.397 176.233 -1.836 RESID 6 (K): CA 51.909 51.909 55.206 -3.297 RESID 6 (K): CB 31.628 31.628 35.381 -3.753 RESID 6 (K): H 8.877 8.877 9.210 -0.333 RESID 7 (T): N 115.238 115.238 114.253 0.985 RESID 7 (T): HA 4.834 4.834 5.172 -0.338 RESID 7 (T): C 174.188 174.188 176.549 -2.361 RESID 7 (T): CA 57.716 57.716 59.411 -1.695 RESID 7 (T): CB 67.853 67.853 71.403 -3.550 RESID 7 (T): H 8.665 8.665 8.166 0.499 RESID 8 (L): N 121.464 121.464 120.189 1.275 RESID 8 (L): HA 4.214 4.214 4.287 -0.073 RESID 8 (L): C 176.092 176.092 178.030 -1.938 RESID 8 (L): CA 54.818 54.818 57.172 -2.354 RESID 8 (L): CB 39.197 39.197 41.685 -2.488 RESID 8 (L): H 9.081 9.081 8.955 0.126 RESID 9 (T): N 105.883 105.883 109.119 -3.236 RESID 9 (T): HA 4.501 4.501 4.371 0.130 RESID 9 (T): C 170.883 170.883 175.739 -4.856 RESID 9 (T): CA 58.697 58.697 61.889 -3.192 RESID 9 (T): CB 66.378 66.378 69.514 -3.136 RESID 9 (T): H 7.576 7.576 7.767 -0.191 RESID 10 (G): N 109.808 109.808 110.238 -0.430 RESID 10 (G): C 171.238 171.238 173.754 -2.516 RESID 10 (G): CA 42.672 42.672 44.848 -2.176 RESID 10 (G): H 7.715 7.715 7.701 0.014 RESID 11 (K): N 121.909 121.909 122.795 -0.886 RESID 11 (K): HA 4.260 4.260 4.238 0.022 RESID 11 (K): C 173.006 173.006 175.806 -2.800 RESID 11 (K): CA 53.587 53.587 56.370 -2.783 RESID 11 (K): CB 30.713 30.713 32.912 -2.199 RESID 11 (K): H 7.203 7.203 7.534 -0.331 RESID 12 (T): N 120.562 120.562 122.995 -2.433 RESID 12 (T): HA 4.955 4.955 4.932 0.023 RESID 12 (T): C 171.569 171.569 174.199 -2.630 RESID 12 (T): CA 59.745 59.745 61.495 -1.750 RESID 12 (T): CB 67.013 67.013 69.257 -2.244 RESID 12 (T): H 8.569 8.569 8.467 0.102 RESID 13 (I): N 127.751 127.751 129.487 -1.736 RESID 13 (I): HA 4.435 4.435 4.359 0.076 RESID 13 (I): C 172.459 172.459 175.506 -3.047 RESID 13 (I): CA 57.259 57.259 60.335 -3.076 RESID 13 (I): CB 38.142 38.142 38.495 -0.353 RESID 13 (I): H 9.486 9.486 8.955 0.531 RESID 14 (T): N 121.157 121.157 123.683 -2.526 RESID 14 (T): HA 4.881 4.881 5.154 -0.273 RESID 14 (T): C 170.924 170.924 174.046 -3.122 RESID 14 (T): CA 59.218 59.218 61.821 -2.603 RESID 14 (T): CB 66.959 66.959 69.853 -2.894 RESID 14 (T): H 8.677 8.677 8.537 0.140 RESID 15 (L): N 125.263 125.263 124.537 0.726 RESID 15 (L): CA 50.091 50.091 52.995 -2.904 RESID 15 (L): CB 44.065 44.065 46.144 -2.079 RESID 15 (L): H 8.723 8.723 8.262 0.461 RESID 16 (E): N 123.157 123.157 122.128 1.029 RESID 16 (E): HA 4.829 4.829 5.016 -0.187 RESID 16 (E): C 172.992 172.992 176.069 -3.077 RESID 16 (E): CA 52.148 52.148 55.397 -3.249 RESID 16 (E): CB 26.950 26.950 30.836 -3.886 RESID 16 (E): H 8.063 8.063 8.430 -0.367 RESID 17 (V): N 117.580 117.580 120.250 -2.670 RESID 17 (V): HA 4.607 4.607 4.848 -0.241 RESID 17 (V): C 171.487 171.487 174.613 -3.126 RESID 17 (V): CA 55.770 55.770 59.450 -3.680 RESID 17 (V): CB 33.896 33.896 34.895 -0.999 RESID 17 (V): H 8.771 8.771 7.764 1.007 RESID 18 (E): N 119.693 119.693 120.992 -1.299 RESID 18 (E): CA 50.107 50.107 52.918 -2.811 RESID 18 (E): CB 27.851 27.851 29.945 -2.095 RESID 18 (E): H 8.666 8.666 9.078 -0.412 RESID 19 (P): HA 4.008 4.008 4.482 -0.474 RESID 19 (P): C 172.569 172.569 176.237 -3.668 RESID 19 (P): CA 62.659 62.659 63.997 -1.338 RESID 19 (P): CB 29.100 29.100 31.549 -2.449 RESID 20 (S): N 103.369 103.369 110.743 -7.374 RESID 20 (S): HA 4.276 4.276 4.516 -0.240 RESID 20 (S): C 171.991 171.991 174.435 -2.444 RESID 20 (S): CA 54.766 54.766 57.829 -3.063 RESID 20 (S): CB 60.697 60.697 63.078 -2.381 RESID 20 (S): H 6.980 6.980 7.959 -0.979 RESID 21 (D): N 123.727 123.727 125.490 -1.763 RESID 21 (D): HA 4.615 4.615 4.746 -0.131 RESID 21 (D): C 173.377 173.377 175.412 -2.035 RESID 21 (D): CA 52.928 52.928 53.966 -1.038 RESID 21 (D): CB 38.218 38.218 38.986 -0.768 RESID 21 (D): H 7.939 7.939 7.703 0.236 RESID 22 (T): N 108.327 108.327 111.114 -2.787 RESID 22 (T): HA 4.765 4.765 4.166 0.599 RESID 22 (T): C 173.864 173.864 176.648 -2.784 RESID 22 (T): CA 57.170 57.170 61.964 -4.794 RESID 22 (T): CB 68.745 68.745 70.510 -1.764 RESID 22 (T): H 7.838 7.838 7.562 0.276 RESID 23 (I): N 121.289 121.289 124.294 -3.005 RESID 23 (I): CA 59.605 59.605 63.887 -4.282 RESID 23 (I): CB 32.098 32.098 35.660 -3.562 RESID 23 (I): H 8.377 8.377 8.690 -0.313 RESID 24 (E): HA 3.778 3.778 3.961 -0.183 RESID 24 (E): C 176.287 176.287 179.233 -2.946 RESID 24 (E): CA 57.922 57.922 59.634 -1.712 RESID 24 (E): CB 25.951 25.951 29.432 -3.481 RESID 25 (N): N 121.354 121.354 117.776 3.578 RESID 25 (N): HA 4.294 4.294 4.541 -0.247 RESID 25 (N): C 175.381 175.381 177.595 -2.214 RESID 25 (N): CA 53.288 53.288 55.865 -2.577 RESID 25 (N): CB 35.772 35.772 38.801 -3.030 RESID 25 (N): H 7.934 7.934 8.504 -0.570 RESID 26 (A): N 123.210 123.210 122.926 0.284 RESID 26 (A): HA 3.814 3.814 3.989 -0.175 RESID 26 (A): C 176.419 176.419 179.389 -2.970 RESID 26 (A): CA 53.148 53.148 55.217 -2.069 RESID 26 (A): CB 13.219 13.219 18.445 -5.226 RESID 26 (A): H 8.082 8.082 8.329 -0.247 RESID 27 (K): N 116.593 116.593 118.236 -1.643 RESID 27 (K): HA 4.458 4.458 3.988 0.470 RESID 27 (K): C 177.725 177.725 178.627 -0.902 RESID 27 (K): CA 56.376 56.376 59.456 -3.079 RESID 27 (K): CB 31.107 31.107 32.295 -1.188 RESID 27 (K): H 8.435 8.435 8.245 0.190 RESID 28 (A): N 124.181 124.181 121.818 2.363 RESID 28 (A): HA 4.060 4.060 4.073 -0.013 RESID 28 (A): C 177.553 177.553 179.417 -1.864 RESID 28 (A): CA 52.586 52.586 55.055 -2.469 RESID 28 (A): CB 14.926 14.926 18.285 -3.359 RESID 28 (A): H 7.994 7.994 7.337 0.657 RESID 29 (K): N 119.797 119.797 119.163 0.634 RESID 29 (K): HA 4.108 4.108 4.026 0.082 RESID 29 (K): C 177.518 177.518 179.205 -1.687 RESID 29 (K): CA 56.973 56.973 59.490 -2.517 RESID 29 (K): CB 30.513 30.513 32.426 -1.913 RESID 29 (K): H 7.772 7.772 7.421 0.351 RESID 30 (I): N 121.733 121.733 120.149 1.584 RESID 30 (I): C 175.418 175.418 177.474 -2.056 RESID 30 (I): CA 63.402 63.402 65.089 -1.687 RESID 30 (I): CB 34.176 34.176 38.040 -3.864 RESID 30 (I): H 8.116 8.116 7.883 0.233 RESID 31 (Q): N 123.502 123.502 121.208 2.294 RESID 31 (Q): HA 3.717 3.717 4.101 -0.384 RESID 31 (Q): C 176.105 176.105 178.451 -2.346 RESID 31 (Q): CA 57.280 57.280 59.289 -2.009 RESID 31 (Q): CB 24.923 24.923 28.141 -3.218 RESID 31 (Q): H 8.470 8.470 8.175 0.295 RESID 32 (D): N 119.845 119.845 118.707 1.138 RESID 32 (D): HA 4.240 4.240 4.503 -0.263 RESID 32 (D): C 174.580 174.580 177.413 -2.833 RESID 32 (D): CA 54.645 54.645 56.287 -1.642 RESID 32 (D): CB 38.278 38.278 40.400 -2.122 RESID 32 (D): H 7.968 7.968 7.930 0.038 RESID 33 (K): N 115.538 115.538 118.917 -3.379 RESID 33 (K): HA 4.221 4.221 4.335 -0.114 RESID 33 (K): C 175.061 175.061 178.019 -2.958 RESID 33 (K): CA 55.646 55.646 57.746 -2.100 RESID 33 (K): CB 31.375 31.375 33.828 -2.453 RESID 33 (K): H 7.317 7.317 7.559 -0.242 RESID 34 (E): N 114.381 114.381 116.375 -1.994 RESID 34 (E): HA 4.478 4.478 4.420 0.058 RESID 34 (E): C 175.201 175.201 177.261 -2.060 RESID 34 (E): CA 52.647 52.647 56.611 -3.964 RESID 34 (E): CB 30.534 30.534 30.965 -0.431 RESID 34 (E): H 8.641 8.641 8.523 0.118 RESID 35 (G): N 108.886 108.886 108.685 0.201 RESID 35 (G): C 170.752 170.752 174.260 -3.508 RESID 35 (G): CA 43.318 43.318 45.714 -2.396 RESID 35 (G): H 8.485 8.485 8.400 0.085 RESID 36 (I): N 117.194 117.194 121.547 -4.353 RESID 36 (I): H 7.001 7.001 7.460 -0.459 RESID 38 (P): C 175.477 175.477 177.661 -2.184 RESID 38 (P): CA 48.557 48.557 65.638 -17.081 RESID 38 (P): CB 30.070 30.070 31.476 -1.406 RESID 39 (D): N 113.577 113.577 116.756 -3.179 RESID 39 (D): HA 4.322 4.322 4.428 -0.106 RESID 39 (D): C 174.305 174.305 176.723 -2.418 RESID 39 (D): CA 53.112 53.112 56.564 -3.452 RESID 39 (D): CB 37.063 37.063 40.697 -3.634 RESID 39 (D): H 8.464 8.464 8.577 -0.113 RESID 40 (Q): N 116.928 116.928 116.108 0.820 RESID 40 (Q): HA 4.362 4.362 4.572 -0.210 RESID 40 (Q): C 172.581 172.581 174.362 -1.781 RESID 40 (Q): CA 52.949 52.949 55.120 -2.171 RESID 40 (Q): CB 27.400 27.400 30.247 -2.847 RESID 40 (Q): H 7.760 7.760 8.181 -0.421 RESID 41 (Q): N 118.031 118.031 118.910 -0.879 RESID 41 (Q): HA 4.126 4.126 4.438 -0.312 RESID 41 (Q): C 173.403 173.403 175.175 -1.772 RESID 41 (Q): CA 53.876 53.876 55.649 -1.773 RESID 41 (Q): CB 28.849 28.849 30.516 -1.667 RESID 41 (Q): H 7.408 7.408 7.200 0.208 RESID 42 (R): N 123.035 123.035 125.122 -2.087 RESID 42 (R): HA 4.394 4.394 4.697 -0.303 RESID 42 (R): C 171.201 171.201 173.910 -2.709 RESID 42 (R): CA 52.379 52.379 55.016 -2.637 RESID 42 (R): CB 28.878 28.878 33.356 -4.478 RESID 42 (R): H 8.457 8.457 8.608 -0.151 RESID 43 (L): N 124.333 124.333 126.895 -2.562 RESID 43 (L): HA 5.251 5.251 5.075 0.176 RESID 43 (L): C 172.511 172.511 175.586 -3.075 RESID 43 (L): CA 50.339 50.339 54.171 -3.832 RESID 43 (L): CB 42.987 42.987 42.934 0.053 RESID 43 (L): H 8.712 8.712 8.781 -0.069 RESID 44 (I): N 122.410 122.410 123.573 -1.163 RESID 44 (I): HA 4.846 4.846 4.761 0.085 RESID 44 (I): C 173.062 173.062 174.151 -1.089 RESID 44 (I): CA 56.299 56.299 59.913 -3.614 RESID 44 (I): CB 38.425 38.425 41.181 -2.756 RESID 44 (I): H 9.027 9.027 9.133 -0.106 RESID 45 (F): N 125.022 125.022 126.007 -0.985 RESID 45 (F): HA 5.107 5.107 4.924 0.183 RESID 45 (F): C 171.853 171.853 174.349 -2.496 RESID 45 (F): CA 53.721 53.721 56.917 -3.196 RESID 45 (F): CB 40.913 40.913 43.405 -2.492 RESID 45 (F): H 8.760 8.760 9.054 -0.294 RESID 46 (A): N 101.024 101.024 127.652 -26.628 RESID 46 (A): HA 3.629 3.629 3.468 0.161 RESID 46 (A): C 174.575 174.575 177.580 -3.005 RESID 46 (A): CA 49.710 49.710 52.512 -2.802 RESID 46 (A): CB 13.728 13.728 16.629 -2.901 RESID 46 (A): H 8.924 8.924 8.190 0.734 RESID 47 (G): N 102.622 102.622 103.130 -0.508 RESID 47 (G): C 171.009 171.009 174.198 -3.189 RESID 47 (G): CA 42.643 42.643 44.771 -2.128 RESID 47 (G): H 8.091 8.091 8.212 -0.121 RESID 48 (K): N 121.881 121.881 121.720 0.161 RESID 48 (K): HA 4.516 4.516 4.555 -0.039 RESID 48 (K): C 171.863 171.863 175.206 -3.343 RESID 48 (K): CA 51.860 51.860 55.058 -3.198 RESID 48 (K): CB 31.726 31.726 34.487 -2.761 RESID 48 (K): H 7.889 7.889 7.867 0.022 RESID 49 (Q): N 122.956 122.956 124.384 -1.428 RESID 49 (Q): HA 4.423 4.423 4.352 0.071 RESID 49 (Q): C 172.842 172.842 175.442 -2.600 RESID 49 (Q): CA 53.182 53.182 55.683 -2.501 RESID 49 (Q): CB 26.317 26.317 29.996 -3.679 RESID 49 (Q): H 8.568 8.568 8.597 -0.029 RESID 50 (L): N 125.688 125.688 127.993 -2.305 RESID 50 (L): HA 3.936 3.936 4.223 -0.287 RESID 50 (L): C 173.898 173.898 176.817 -2.919 RESID 50 (L): CA 51.622 51.622 54.399 -2.777 RESID 50 (L): CB 38.560 38.560 41.823 -3.263 RESID 50 (L): H 8.469 8.469 8.107 0.362 RESID 51 (E): N 123.295 123.295 123.111 0.184 RESID 51 (E): HA 4.390 4.390 4.574 -0.184 RESID 51 (E): C 172.755 172.755 176.260 -3.505 RESID 51 (E): CA 53.291 53.291 54.854 -1.563 RESID 51 (E): CB 29.077 29.077 31.485 -2.408 RESID 51 (E): H 8.300 8.300 8.188 0.112 RESID 52 (D): N 120.648 120.648 120.765 -0.117 RESID 52 (D): HA 3.967 3.967 4.528 -0.561 RESID 52 (D): CA 53.788 53.788 54.798 -1.010 RESID 52 (D): CB 38.031 38.031 40.355 -2.324 RESID 52 (D): H 8.102 8.102 8.606 -0.504 RESID 53 (G): C 172.142 172.142 174.347 -2.205 RESID 53 (G): CA 42.457 42.457 45.076 -2.619 RESID 54 (R): N 119.409 119.409 122.846 -3.437 RESID 54 (R): HA 4.609 4.609 4.620 -0.011 RESID 54 (R): C 172.600 172.600 175.966 -3.366 RESID 54 (R): CA 51.728 51.728 54.130 -2.402 RESID 54 (R): CB 29.778 29.778 30.335 -0.558 RESID 54 (R): H 7.377 7.377 7.795 -0.418 RESID 55 (T): N 108.818 108.818 110.489 -1.671 RESID 55 (T): HA 5.100 5.100 4.712 0.388 RESID 55 (T): C 173.646 173.646 176.011 -2.365 RESID 55 (T): CA 57.137 57.137 59.782 -2.645 RESID 55 (T): CB 69.392 69.392 71.654 -2.262 RESID 55 (T): H 8.722 8.722 8.971 -0.249 RESID 56 (L): N 118.820 118.820 120.178 -1.358 RESID 56 (L): HA 4.003 4.003 4.019 -0.016 RESID 56 (L): C 178.116 178.116 178.709 -0.593 RESID 56 (L): CA 56.212 56.212 58.735 -2.523 RESID 56 (L): CB 37.117 37.117 41.718 -4.601 RESID 56 (L): H 8.274 8.274 8.969 -0.695 RESID 57 (S): N 113.308 113.308 112.980 0.328 RESID 57 (S): HA 4.156 4.156 4.242 -0.086 RESID 57 (S): C 175.496 175.496 176.994 -1.498 RESID 57 (S): CA 58.303 58.303 61.231 -2.929 RESID 57 (S): CB 59.833 59.833 62.503 -2.670 RESID 57 (S): H 8.460 8.460 8.029 0.431 RESID 58 (D): N 124.730 124.730 122.537 2.193 RESID 58 (D): HA 4.213 4.213 4.446 -0.233 RESID 58 (D): C 174.580 174.580 177.761 -3.181 RESID 58 (D): CA 54.680 54.680 56.850 -2.170 RESID 58 (D): CB 37.616 37.616 40.278 -2.662 RESID 58 (D): H 7.870 7.870 7.752 0.118 RESID 59 (Y): N 115.818 115.818 116.406 -0.588 RESID 59 (Y): HA 4.570 4.570 4.514 0.056 RESID 59 (Y): C 171.991 171.991 174.904 -2.913 RESID 59 (Y): CA 55.415 55.415 58.803 -3.388 RESID 59 (Y): CB 37.102 37.102 38.646 -1.544 RESID 59 (Y): H 7.201 7.201 7.758 -0.557 RESID 60 (N): N 115.567 115.567 115.632 -0.065 RESID 60 (N): HA 4.272 4.272 4.449 -0.177 RESID 60 (N): C 171.465 171.465 175.221 -3.756 RESID 60 (N): CA 51.490 51.490 54.183 -2.693 RESID 60 (N): CB 34.479 34.479 37.625 -3.146 RESID 60 (N): H 8.111 8.111 7.656 0.455 RESID 61 (I): N 118.803 118.803 119.125 -0.322 RESID 61 (I): HA 3.238 3.238 3.724 -0.486 RESID 61 (I): C 171.644 171.644 175.392 -3.748 RESID 61 (I): CA 59.823 59.823 62.876 -3.053 RESID 61 (I): CB 34.075 34.075 38.364 -4.289 RESID 61 (I): H 7.054 7.054 7.851 -0.797 RESID 62 (Q): N 125.162 125.162 126.619 -1.457 RESID 62 (Q): HA 4.418 4.418 4.406 0.012 RESID 62 (Q): C 172.617 172.617 175.347 -2.730 RESID 62 (Q): CA 50.846 50.846 55.361 -4.515 RESID 62 (Q): CB 29.645 29.645 29.843 -0.198 RESID 62 (Q): H 7.590 7.590 7.862 -0.272 RESID 63 (K): N 120.584 120.584 117.701 2.883 RESID 63 (K): HA 3.856 3.856 4.182 -0.326 RESID 63 (K): C 173.326 173.326 176.449 -3.123 RESID 63 (K): CA 55.335 55.335 57.919 -2.584 RESID 63 (K): CB 29.776 29.776 32.644 -2.868 RESID 63 (K): H 8.388 8.388 8.544 -0.156 RESID 64 (E): N 115.246 115.246 118.084 -2.838 RESID 64 (E): HA 3.246 3.246 4.708 -1.462 RESID 64 (E): C 172.458 172.458 175.883 -3.425 RESID 64 (E): CA 55.717 55.717 56.033 -0.316 RESID 64 (E): CB 23.352 23.352 30.751 -7.399 RESID 64 (E): H 9.263 9.263 8.316 0.947 RESID 65 (S): N 115.343 115.343 115.881 -0.538 RESID 65 (S): HA 4.530 4.530 4.401 0.129 RESID 65 (S): C 169.283 169.283 174.334 -5.051 RESID 65 (S): CA 58.417 58.417 60.073 -1.656 RESID 65 (S): CB 62.184 62.184 63.685 -1.501 RESID 65 (S): H 7.749 7.749 7.905 -0.156 RESID 66 (T): N 117.280 117.280 119.351 -2.071 RESID 66 (T): HA 5.187 5.187 5.122 0.065 RESID 66 (T): C 170.924 170.924 174.194 -3.270 RESID 66 (T): CA 59.839 59.839 62.378 -2.539 RESID 66 (T): CB 67.484 67.484 69.888 -2.404 RESID 66 (T): H 8.643 8.643 8.443 0.200 RESID 67 (L): N 128.021 128.021 128.251 -0.230 RESID 67 (L): HA 5.001 5.001 4.949 0.052 RESID 67 (L): C 172.619 172.619 175.730 -3.111 RESID 67 (L): CA 51.194 51.194 54.062 -2.868 RESID 67 (L): CB 41.840 41.840 44.764 -2.924 RESID 67 (L): H 9.371 9.371 9.301 0.070 RESID 68 (H): N 118.799 118.799 118.903 -0.104 RESID 68 (H): HA 5.079 5.079 5.294 -0.215 RESID 68 (H): C 170.775 170.775 174.306 -3.531 RESID 68 (H): CA 53.123 53.123 54.828 -1.705 RESID 68 (H): CB 29.299 29.299 30.874 -1.575 RESID 68 (H): H 9.153 9.153 9.184 -0.031 RESID 69 (L): N 123.850 123.850 127.692 -3.842 RESID 69 (L): HA 5.103 5.103 4.886 0.217 RESID 69 (L): C 172.631 172.631 174.882 -2.251 RESID 69 (L): CA 51.018 51.018 54.411 -3.393 RESID 69 (L): CB 41.605 41.605 43.069 -1.464 RESID 69 (L): H 8.228 8.228 9.199 -0.971 RESID 70 (V): N 126.798 126.798 127.829 -1.031 RESID 70 (V): CA 57.924 57.924 60.319 -2.396 RESID 70 (V): CB 32.129 32.129 34.150 -2.021 RESID 70 (V): H 9.104 9.104 9.330 -0.226 RESID 71 (L): N 123.291 123.291 124.488 -1.197 RESID 71 (L): HA 4.924 4.924 4.902 0.022 RESID 71 (L): C 175.094 175.094 176.431 -1.337 RESID 71 (L): CA 51.286 51.286 53.328 -2.042 RESID 71 (L): CB 40.046 40.046 42.831 -2.785 RESID 71 (L): H 8.092 8.092 8.328 -0.236 RESID 72 (R): N 123.645 123.645 126.175 -2.530 RESID 72 (R): HA 4.187 4.187 4.490 -0.303 RESID 72 (R): C 172.602 172.602 174.387 -1.785 RESID 72 (R): CA 52.984 52.984 55.694 -2.710 RESID 72 (R): CB 28.598 28.598 31.356 -2.758 RESID 72 (R): H 8.530 8.530 8.654 -0.124 RESID 73 (L): N 124.507 124.507 125.984 -1.477 RESID 73 (L): HA 4.298 4.298 4.517 -0.219 RESID 73 (L): C 174.677 174.677 174.683 -0.006 RESID 73 (L): CA 52.180 52.180 55.631 -3.451 RESID 73 (L): CB 39.729 39.729 42.914 -3.185 RESID 73 (L): H 8.293 8.293 8.617 -0.324 RESID 74 (R): N 121.922 121.922 121.266 0.656 RESID 74 (R): HA 4.213 4.213 4.645 -0.432 RESID 74 (R): C 174.093 174.093 176.502 -2.409 RESID 74 (R): CA 53.793 53.793 55.440 -1.647 RESID 74 (R): CB 27.972 27.972 31.356 -3.384 RESID 74 (R): H 8.358 8.358 8.103 0.255 RESID 75 (G): N 111.019 111.019 112.813 -1.794 RESID 75 (G): C 170.901 170.901 174.681 -3.780 RESID 75 (G): CA 42.518 42.518 44.818 -2.300 RESID 75 (G): H 8.413 8.413 8.853 -0.440 N HA C CA CB H RESID 3 (I): -1.889 -0.199 -4.014 -2.805 -1.428 -0.149 RESID 4 (F): 0.607 0.372 -2.657 -3.395 -3.708 0.026 RESID 5 (V): -1.029 0.042 -2.794 -4.003 -2.084 0.393 RESID 6 (K): -1.016 0.092 -1.836 -3.297 -3.753 -0.333 RESID 7 (T): 0.985 -0.338 -2.361 -1.695 -3.550 0.499 RESID 8 (L): 1.275 -0.073 -1.938 -2.354 -2.488 0.126 RESID 9 (T): -3.236 0.130 -4.856 -3.192 -3.136 -0.191 RESID 10 (G): -0.430 ----- -2.516 -2.176 ----- 0.014 RESID 11 (K): -0.886 0.022 -2.800 -2.783 -2.199 -0.331 RESID 12 (T): -2.433 0.023 -2.630 -1.750 -2.244 0.102 RESID 13 (I): -1.736 0.076 -3.047 -3.076 -0.353 0.531 RESID 14 (T): -2.526 -0.273 -3.122 -2.603 -2.894 0.140 RESID 15 (L): 0.726 ----- ----- -2.904 -2.079 0.461 RESID 16 (E): 1.029 -0.187 -3.077 -3.249 -3.886 -0.367 RESID 17 (V): -2.670 -0.241 -3.126 -3.680 -0.999 1.007 RESID 18 (E): -1.299 ----- ----- -2.811 -2.095 -0.412 RESID 19 (P): ----- -0.474 -3.668 -1.338 -2.449 ----- RESID 20 (S): -7.374 -0.240 -2.444 -3.063 -2.381 -0.979 RESID 21 (D): -1.763 -0.131 -2.035 -1.038 -0.768 0.236 RESID 22 (T): -2.787 0.599 -2.784 -4.794 -1.764 0.276 RESID 23 (I): -3.005 ----- ----- -4.282 -3.562 -0.313 RESID 24 (E): ----- -0.183 -2.946 -1.712 -3.481 ----- RESID 25 (N): 3.578 -0.247 -2.214 -2.577 -3.030 -0.570 RESID 26 (A): 0.284 -0.175 -2.970 -2.069 -5.226 -0.247 RESID 27 (K): -1.643 0.470 -0.902 -3.079 -1.188 0.190 RESID 28 (A): 2.363 -0.013 -1.864 -2.469 -3.359 0.657 RESID 29 (K): 0.634 0.082 -1.687 -2.517 -1.913 0.351 RESID 30 (I): 1.584 ----- -2.056 -1.687 -3.864 0.233 RESID 31 (Q): 2.294 -0.384 -2.346 -2.009 -3.218 0.295 RESID 32 (D): 1.138 -0.263 -2.833 -1.642 -2.122 0.038 RESID 33 (K): -3.379 -0.114 -2.958 -2.100 -2.453 -0.242 RESID 34 (E): -1.994 0.058 -2.060 -3.964 -0.431 0.118 RESID 35 (G): 0.201 ----- -3.508 -2.396 ----- 0.085 RESID 36 (I): -4.353 ----- ----- ----- ----- -0.459 RESID 38 (P): ----- ----- -2.184 -17.081 -1.406 ----- RESID 39 (D): -3.179 -0.106 -2.418 -3.452 -3.634 -0.113 RESID 40 (Q): 0.820 -0.210 -1.781 -2.171 -2.847 -0.421 RESID 41 (Q): -0.879 -0.312 -1.772 -1.773 -1.667 0.208 RESID 42 (R): -2.087 -0.303 -2.709 -2.637 -4.478 -0.151 RESID 43 (L): -2.562 0.176 -3.075 -3.832 0.053 -0.069 RESID 44 (I): -1.163 0.085 -1.089 -3.614 -2.756 -0.106 RESID 45 (F): -0.985 0.183 -2.496 -3.196 -2.492 -0.294 RESID 46 (A): -26.628 0.161 -3.005 -2.802 -2.901 0.734 RESID 47 (G): -0.508 ----- -3.189 -2.128 ----- -0.121 RESID 48 (K): 0.161 -0.039 -3.343 -3.198 -2.761 0.022 RESID 49 (Q): -1.428 0.071 -2.600 -2.501 -3.679 -0.029 RESID 50 (L): -2.305 -0.287 -2.919 -2.777 -3.263 0.362 RESID 51 (E): 0.184 -0.184 -3.505 -1.563 -2.408 0.112 RESID 52 (D): -0.117 -0.561 ----- -1.010 -2.324 -0.504 RESID 53 (G): ----- ----- -2.205 -2.619 ----- ----- RESID 54 (R): -3.437 -0.011 -3.366 -2.402 -0.558 -0.418 RESID 55 (T): -1.671 0.388 -2.365 -2.645 -2.262 -0.249 RESID 56 (L): -1.358 -0.016 -0.593 -2.523 -4.601 -0.695 RESID 57 (S): 0.328 -0.086 -1.498 -2.929 -2.670 0.431 RESID 58 (D): 2.193 -0.233 -3.181 -2.170 -2.662 0.118 RESID 59 (Y): -0.588 0.056 -2.913 -3.388 -1.544 -0.557 RESID 60 (N): -0.065 -0.177 -3.756 -2.693 -3.146 0.455 RESID 61 (I): -0.322 -0.486 -3.748 -3.053 -4.289 -0.797 RESID 62 (Q): -1.457 0.012 -2.730 -4.515 -0.198 -0.272 RESID 63 (K): 2.883 -0.326 -3.123 -2.584 -2.868 -0.156 RESID 64 (E): -2.838 -1.462 -3.425 -0.316 -7.399 0.947 RESID 65 (S): -0.538 0.129 -5.051 -1.656 -1.501 -0.156 RESID 66 (T): -2.071 0.065 -3.270 -2.539 -2.404 0.200 RESID 67 (L): -0.230 0.052 -3.111 -2.868 -2.924 0.070 RESID 68 (H): -0.104 -0.215 -3.531 -1.705 -1.575 -0.031 RESID 69 (L): -3.842 0.217 -2.251 -3.393 -1.464 -0.971 RESID 70 (V): -1.031 ----- ----- -2.396 -2.021 -0.226 RESID 71 (L): -1.197 0.022 -1.337 -2.042 -2.785 -0.236 RESID 72 (R): -2.530 -0.303 -1.785 -2.710 -2.758 -0.124 RESID 73 (L): -1.477 -0.219 -0.006 -3.451 -3.185 -0.324 RESID 74 (R): 0.656 -0.432 -2.409 -1.647 -3.384 0.255 RESID 75 (G): -1.794 ----- -3.780 -2.300 ----- -0.440 DATA CS_STAT_INFO N RMS: 3.812 ppm Count: 69 Average Difference: 1.286 +/- 3.615 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 66 Average Difference: 0.077 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 2.789 ppm Count: 67 Average Difference: 2.646 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 3.390 ppm Count: 72 Average Difference: 2.821 +/- 1.892 ppm DATA CS_STAT_INFO CB RMS: 2.914 ppm Count: 67 Average Difference: 2.626 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 69 Average Difference: 0.025 +/- 0.409 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 116.366 6.478 RESID 2 (Q): HA 5.175 5.175 4.940 0.235 RESID 2 (Q): C 173.044 173.044 173.361 -0.317 RESID 2 (Q): CA 52.349 52.349 55.293 -2.944 RESID 2 (Q): CB 27.798 27.798 31.947 -4.149 RESID 2 (Q): H 8.830 8.830 8.314 0.516 RESID 3 (I): N 115.593 115.593 114.930 0.663 RESID 3 (I): HA 4.062 4.062 4.334 -0.272 RESID 3 (I): C 169.741 169.741 173.801 -4.060 RESID 3 (I): CA 56.746 56.746 59.630 -2.884 RESID 3 (I): CB 38.972 38.972 40.742 -1.770 RESID 3 (I): H 8.271 8.271 8.315 -0.044 RESID 4 (F): N 118.748 118.748 118.833 -0.085 RESID 4 (F): HA 5.522 5.522 4.973 0.549 RESID 4 (F): C 172.315 172.315 174.963 -2.648 RESID 4 (F): CA 52.589 52.589 56.657 -4.068 RESID 4 (F): CB 38.581 38.581 41.901 -3.320 RESID 4 (F): H 8.567 8.567 8.530 0.037 RESID 5 (V): N 121.330 121.330 123.699 -2.369 RESID 5 (V): HA 4.650 4.650 4.736 -0.086 RESID 5 (V): C 172.057 172.057 174.864 -2.807 RESID 5 (V): CA 57.736 57.736 61.260 -3.524 RESID 5 (V): CB 31.447 31.447 33.754 -2.307 RESID 5 (V): H 9.265 9.265 8.878 0.387 RESID 6 (K): N 127.748 127.748 128.573 -0.825 RESID 6 (K): HA 5.198 5.198 4.785 0.413 RESID 6 (K): C 174.397 174.397 176.170 -1.773 RESID 6 (K): CA 51.909 51.909 55.102 -3.193 RESID 6 (K): CB 31.628 31.628 34.035 -2.407 RESID 6 (K): H 8.877 8.877 9.276 -0.399 RESID 7 (T): N 115.238 115.238 114.902 0.336 RESID 7 (T): HA 4.834 4.834 5.363 -0.529 RESID 7 (T): C 174.188 174.188 176.515 -2.327 RESID 7 (T): CA 57.716 57.716 59.176 -1.460 RESID 7 (T): CB 67.853 67.853 71.737 -3.884 RESID 7 (T): H 8.665 8.665 8.086 0.579 RESID 8 (L): N 121.464 121.464 120.453 1.011 RESID 8 (L): HA 4.214 4.214 4.336 -0.122 RESID 8 (L): C 176.092 176.092 177.936 -1.844 RESID 8 (L): CA 54.818 54.818 56.852 -2.034 RESID 8 (L): CB 39.197 39.197 41.814 -2.617 RESID 8 (L): H 9.081 9.081 8.949 0.132 RESID 9 (T): N 105.883 105.883 110.264 -4.381 RESID 9 (T): HA 4.501 4.501 4.384 0.117 RESID 9 (T): C 170.883 170.883 176.021 -5.138 RESID 9 (T): CA 58.697 58.697 61.304 -2.607 RESID 9 (T): CB 66.378 66.378 69.065 -2.687 RESID 9 (T): H 7.576 7.576 7.921 -0.345 RESID 10 (G): N 109.808 109.808 111.001 -1.193 RESID 10 (G): C 171.238 171.238 174.593 -3.355 RESID 10 (G): CA 42.672 42.672 45.605 -2.933 RESID 10 (G): H 7.715 7.715 7.858 -0.143 RESID 11 (K): N 121.909 121.909 123.404 -1.495 RESID 11 (K): HA 4.260 4.260 4.319 -0.059 RESID 11 (K): C 173.006 173.006 175.816 -2.810 RESID 11 (K): CA 53.587 53.587 56.380 -2.793 RESID 11 (K): CB 30.713 30.713 32.834 -2.121 RESID 11 (K): H 7.203 7.203 7.441 -0.238 RESID 12 (T): N 120.562 120.562 123.098 -2.536 RESID 12 (T): HA 4.955 4.955 4.850 0.105 RESID 12 (T): C 171.569 171.569 174.625 -3.056 RESID 12 (T): CA 59.745 59.745 62.294 -2.549 RESID 12 (T): CB 67.013 67.013 68.921 -1.909 RESID 12 (T): H 8.569 8.569 8.472 0.097 RESID 13 (I): N 127.751 127.751 128.369 -0.618 RESID 13 (I): HA 4.435 4.435 4.334 0.101 RESID 13 (I): C 172.459 172.459 175.484 -3.025 RESID 13 (I): CA 57.259 57.259 60.445 -3.186 RESID 13 (I): CB 38.142 38.142 38.090 0.052 RESID 13 (I): H 9.486 9.486 9.084 0.402 RESID 14 (T): N 121.157 121.157 124.058 -2.901 RESID 14 (T): HA 4.881 4.881 5.144 -0.263 RESID 14 (T): C 170.924 170.924 173.776 -2.852 RESID 14 (T): CA 59.218 59.218 61.849 -2.631 RESID 14 (T): CB 66.959 66.959 69.822 -2.863 RESID 14 (T): H 8.677 8.677 8.493 0.184 RESID 15 (L): N 125.263 125.263 125.488 -0.225 RESID 15 (L): CA 50.091 50.091 52.666 -2.575 RESID 15 (L): CB 44.065 44.065 46.157 -2.092 RESID 15 (L): H 8.723 8.723 8.200 0.523 RESID 16 (E): N 123.157 123.157 121.436 1.721 RESID 16 (E): HA 4.829 4.829 4.733 0.096 RESID 16 (E): C 172.992 172.992 175.715 -2.723 RESID 16 (E): CA 52.148 52.148 54.772 -2.623 RESID 16 (E): CB 26.950 26.950 29.727 -2.777 RESID 16 (E): H 8.063 8.063 8.545 -0.482 RESID 17 (V): N 117.580 117.580 118.648 -1.068 RESID 17 (V): HA 4.607 4.607 4.627 -0.020 RESID 17 (V): C 171.487 171.487 174.886 -3.399 RESID 17 (V): CA 55.770 55.770 59.978 -4.208 RESID 17 (V): CB 33.896 33.896 35.299 -1.403 RESID 17 (V): H 8.771 8.771 8.251 0.520 RESID 18 (E): N 119.693 119.693 123.630 -3.937 RESID 18 (E): CA 50.107 50.107 53.029 -2.922 RESID 18 (E): CB 27.851 27.851 31.059 -3.208 RESID 18 (E): H 8.666 8.666 9.376 -0.710 RESID 19 (P): HA 4.008 4.008 4.084 -0.076 RESID 19 (P): C 172.569 172.569 177.499 -4.930 RESID 19 (P): CA 62.659 62.659 66.086 -3.427 RESID 19 (P): CB 29.100 29.100 31.777 -2.677 RESID 20 (S): N 103.369 103.369 108.590 -5.221 RESID 20 (S): HA 4.276 4.276 4.383 -0.107 RESID 20 (S): C 171.991 171.991 175.355 -3.364 RESID 20 (S): CA 54.766 54.766 59.154 -4.388 RESID 20 (S): CB 60.697 60.697 61.781 -1.084 RESID 20 (S): H 6.980 6.980 8.099 -1.119 RESID 21 (D): N 123.727 123.727 124.731 -1.004 RESID 21 (D): HA 4.615 4.615 4.717 -0.102 RESID 21 (D): C 173.377 173.377 175.254 -1.877 RESID 21 (D): CA 52.928 52.928 53.925 -0.997 RESID 21 (D): CB 38.218 38.218 39.063 -0.845 RESID 21 (D): H 7.939 7.939 8.507 -0.568 RESID 22 (T): N 108.327 108.327 111.446 -3.119 RESID 22 (T): HA 4.765 4.765 4.180 0.585 RESID 22 (T): C 173.864 173.864 176.558 -2.694 RESID 22 (T): CA 57.170 57.170 62.079 -4.909 RESID 22 (T): CB 68.745 68.745 70.292 -1.547 RESID 22 (T): H 7.838 7.838 7.630 0.208 RESID 23 (I): N 121.289 121.289 124.887 -3.598 RESID 23 (I): CA 59.605 59.605 64.131 -4.526 RESID 23 (I): CB 32.098 32.098 35.762 -3.664 RESID 23 (I): H 8.377 8.377 8.541 -0.164 RESID 24 (E): HA 3.778 3.778 3.941 -0.163 RESID 24 (E): C 176.287 176.287 179.127 -2.840 RESID 24 (E): CA 57.922 57.922 59.618 -1.696 RESID 24 (E): CB 25.951 25.951 29.387 -3.436 RESID 25 (N): N 121.354 121.354 117.877 3.477 RESID 25 (N): HA 4.294 4.294 4.531 -0.237 RESID 25 (N): C 175.381 175.381 177.516 -2.135 RESID 25 (N): CA 53.288 53.288 56.037 -2.749 RESID 25 (N): CB 35.772 35.772 38.580 -2.808 RESID 25 (N): H 7.934 7.934 8.492 -0.558 RESID 26 (A): N 123.210 123.210 122.801 0.409 RESID 26 (A): HA 3.814 3.814 3.982 -0.168 RESID 26 (A): C 176.419 176.419 179.376 -2.957 RESID 26 (A): CA 53.148 53.148 55.123 -1.975 RESID 26 (A): CB 13.219 13.219 18.439 -5.220 RESID 26 (A): H 8.082 8.082 8.336 -0.254 RESID 27 (K): N 116.593 116.593 118.140 -1.547 RESID 27 (K): HA 4.458 4.458 4.094 0.364 RESID 27 (K): C 177.725 177.725 178.650 -0.925 RESID 27 (K): CA 56.376 56.376 59.446 -3.070 RESID 27 (K): CB 31.107 31.107 32.374 -1.267 RESID 27 (K): H 8.435 8.435 8.308 0.127 RESID 28 (A): N 124.181 124.181 122.020 2.161 RESID 28 (A): HA 4.060 4.060 4.047 0.013 RESID 28 (A): C 177.553 177.553 179.343 -1.790 RESID 28 (A): CA 52.586 52.586 55.117 -2.531 RESID 28 (A): CB 14.926 14.926 18.289 -3.363 RESID 28 (A): H 7.994 7.994 7.370 0.624 RESID 29 (K): N 119.797 119.797 119.398 0.399 RESID 29 (K): HA 4.108 4.108 3.999 0.109 RESID 29 (K): C 177.518 177.518 179.240 -1.722 RESID 29 (K): CA 56.973 56.973 59.375 -2.402 RESID 29 (K): CB 30.513 30.513 32.427 -1.914 RESID 29 (K): H 7.772 7.772 7.417 0.355 RESID 30 (I): N 121.733 121.733 119.790 1.943 RESID 30 (I): C 175.418 175.418 177.247 -1.829 RESID 30 (I): CA 63.402 63.402 64.855 -1.453 RESID 30 (I): CB 34.176 34.176 38.028 -3.852 RESID 30 (I): H 8.116 8.116 7.784 0.332 RESID 31 (Q): N 123.502 123.502 121.483 2.019 RESID 31 (Q): HA 3.717 3.717 4.054 -0.337 RESID 31 (Q): C 176.105 176.105 178.245 -2.140 RESID 31 (Q): CA 57.280 57.280 59.309 -2.029 RESID 31 (Q): CB 24.923 24.923 28.401 -3.478 RESID 31 (Q): H 8.470 8.470 8.076 0.394 RESID 32 (D): N 119.845 119.845 118.419 1.426 RESID 32 (D): HA 4.240 4.240 4.501 -0.261 RESID 32 (D): C 174.580 174.580 177.489 -2.909 RESID 32 (D): CA 54.645 54.645 56.238 -1.593 RESID 32 (D): CB 38.278 38.278 40.486 -2.208 RESID 32 (D): H 7.968 7.968 7.934 0.034 RESID 33 (K): N 115.538 115.538 118.829 -3.291 RESID 33 (K): HA 4.221 4.221 4.305 -0.084 RESID 33 (K): C 175.061 175.061 177.931 -2.870 RESID 33 (K): CA 55.646 55.646 57.709 -2.063 RESID 33 (K): CB 31.375 31.375 33.863 -2.488 RESID 33 (K): H 7.317 7.317 7.461 -0.144 RESID 34 (E): N 114.381 114.381 115.963 -1.582 RESID 34 (E): HA 4.478 4.478 4.453 0.025 RESID 34 (E): C 175.201 175.201 177.529 -2.328 RESID 34 (E): CA 52.647 52.647 55.793 -3.146 RESID 34 (E): CB 30.534 30.534 30.033 0.501 RESID 34 (E): H 8.641 8.641 8.476 0.165 RESID 35 (G): N 108.886 108.886 108.978 -0.092 RESID 35 (G): C 170.752 170.752 174.296 -3.544 RESID 35 (G): CA 43.318 43.318 46.203 -2.885 RESID 35 (G): H 8.485 8.485 8.465 0.020 RESID 36 (I): N 117.194 117.194 121.237 -4.043 RESID 36 (I): H 7.001 7.001 7.387 -0.386 RESID 38 (P): C 175.477 175.477 178.030 -2.553 RESID 38 (P): CA 48.557 48.557 65.448 -16.891 RESID 38 (P): CB 30.070 30.070 31.492 -1.422 RESID 39 (D): N 113.577 113.577 116.400 -2.823 RESID 39 (D): HA 4.322 4.322 4.447 -0.125 RESID 39 (D): C 174.305 174.305 176.753 -2.448 RESID 39 (D): CA 53.112 53.112 55.964 -2.852 RESID 39 (D): CB 37.063 37.063 40.323 -3.260 RESID 39 (D): H 8.464 8.464 8.618 -0.154 RESID 40 (Q): N 116.928 116.928 117.462 -0.534 RESID 40 (Q): HA 4.362 4.362 4.576 -0.214 RESID 40 (Q): C 172.581 172.581 174.582 -2.001 RESID 40 (Q): CA 52.949 52.949 55.388 -2.439 RESID 40 (Q): CB 27.400 27.400 30.173 -2.773 RESID 40 (Q): H 7.760 7.760 8.105 -0.345 RESID 41 (Q): N 118.031 118.031 119.107 -1.076 RESID 41 (Q): HA 4.126 4.126 4.492 -0.366 RESID 41 (Q): C 173.403 173.403 175.182 -1.779 RESID 41 (Q): CA 53.876 53.876 55.527 -1.651 RESID 41 (Q): CB 28.849 28.849 30.608 -1.759 RESID 41 (Q): H 7.408 7.408 7.313 0.095 RESID 42 (R): N 123.035 123.035 125.145 -2.110 RESID 42 (R): HA 4.394 4.394 4.671 -0.277 RESID 42 (R): C 171.201 171.201 173.807 -2.606 RESID 42 (R): CA 52.379 52.379 54.898 -2.519 RESID 42 (R): CB 28.878 28.878 33.210 -4.332 RESID 42 (R): H 8.457 8.457 8.472 -0.015 RESID 43 (L): N 124.333 124.333 126.678 -2.345 RESID 43 (L): HA 5.251 5.251 4.906 0.345 RESID 43 (L): C 172.511 172.511 175.708 -3.197 RESID 43 (L): CA 50.339 50.339 54.215 -3.876 RESID 43 (L): CB 42.987 42.987 43.186 -0.199 RESID 43 (L): H 8.712 8.712 8.844 -0.132 RESID 44 (I): N 122.410 122.410 122.431 -0.021 RESID 44 (I): HA 4.846 4.846 5.014 -0.168 RESID 44 (I): C 173.062 173.062 174.158 -1.096 RESID 44 (I): CA 56.299 56.299 60.335 -4.036 RESID 44 (I): CB 38.425 38.425 41.096 -2.671 RESID 44 (I): H 9.027 9.027 8.764 0.263 RESID 45 (F): N 125.022 125.022 126.651 -1.629 RESID 45 (F): HA 5.107 5.107 5.150 -0.043 RESID 45 (F): C 171.853 171.853 174.645 -2.792 RESID 45 (F): CA 53.721 53.721 56.978 -3.257 RESID 45 (F): CB 40.913 40.913 43.269 -2.356 RESID 45 (F): H 8.760 8.760 8.941 -0.181 RESID 46 (A): N 101.024 101.024 128.915 -27.891 RESID 46 (A): HA 3.629 3.629 3.632 -0.003 RESID 46 (A): C 174.575 174.575 177.454 -2.879 RESID 46 (A): CA 49.710 49.710 52.415 -2.705 RESID 46 (A): CB 13.728 13.728 16.942 -3.214 RESID 46 (A): H 8.924 8.924 8.373 0.551 RESID 47 (G): N 102.622 102.622 102.863 -0.241 RESID 47 (G): C 171.009 171.009 174.245 -3.236 RESID 47 (G): CA 42.643 42.643 45.246 -2.603 RESID 47 (G): H 8.091 8.091 8.550 -0.459 RESID 48 (K): N 121.881 121.881 119.946 1.935 RESID 48 (K): HA 4.516 4.516 4.557 -0.041 RESID 48 (K): C 171.863 171.863 175.025 -3.162 RESID 48 (K): CA 51.860 51.860 54.723 -2.863 RESID 48 (K): CB 31.726 31.726 34.856 -3.130 RESID 48 (K): H 7.889 7.889 7.685 0.204 RESID 49 (Q): N 122.956 122.956 123.945 -0.989 RESID 49 (Q): HA 4.423 4.423 4.548 -0.125 RESID 49 (Q): C 172.842 172.842 175.580 -2.738 RESID 49 (Q): CA 53.182 53.182 55.450 -2.268 RESID 49 (Q): CB 26.317 26.317 29.656 -3.339 RESID 49 (Q): H 8.568 8.568 8.591 -0.023 RESID 50 (L): N 125.688 125.688 128.864 -3.176 RESID 50 (L): HA 3.936 3.936 4.375 -0.439 RESID 50 (L): C 173.898 173.898 176.890 -2.992 RESID 50 (L): CA 51.622 51.622 54.282 -2.660 RESID 50 (L): CB 38.560 38.560 41.936 -3.376 RESID 50 (L): H 8.469 8.469 8.268 0.201 RESID 51 (E): N 123.295 123.295 123.985 -0.690 RESID 51 (E): HA 4.390 4.390 4.474 -0.084 RESID 51 (E): C 172.755 172.755 176.015 -3.260 RESID 51 (E): CA 53.291 53.291 55.629 -2.338 RESID 51 (E): CB 29.077 29.077 30.965 -1.888 RESID 51 (E): H 8.300 8.300 8.452 -0.152 RESID 52 (D): N 120.648 120.648 121.675 -1.027 RESID 52 (D): HA 3.967 3.967 4.490 -0.523 RESID 52 (D): CA 53.788 53.788 54.919 -1.131 RESID 52 (D): CB 38.031 38.031 40.051 -2.020 RESID 52 (D): H 8.102 8.102 8.611 -0.509 RESID 53 (G): C 172.142 172.142 174.351 -2.209 RESID 53 (G): CA 42.457 42.457 44.854 -2.397 RESID 54 (R): N 119.409 119.409 122.909 -3.500 RESID 54 (R): HA 4.609 4.609 4.578 0.031 RESID 54 (R): C 172.600 172.600 175.969 -3.369 RESID 54 (R): CA 51.728 51.728 54.166 -2.438 RESID 54 (R): CB 29.778 29.778 30.335 -0.557 RESID 54 (R): H 7.377 7.377 7.800 -0.423 RESID 55 (T): N 108.818 108.818 111.446 -2.628 RESID 55 (T): HA 5.100 5.100 4.619 0.481 RESID 55 (T): C 173.646 173.646 175.852 -2.206 RESID 55 (T): CA 57.137 57.137 60.293 -3.156 RESID 55 (T): CB 69.392 69.392 71.438 -2.046 RESID 55 (T): H 8.722 8.722 8.574 0.148 RESID 56 (L): N 118.820 118.820 120.529 -1.709 RESID 56 (L): HA 4.003 4.003 3.997 0.006 RESID 56 (L): C 178.116 178.116 178.450 -0.334 RESID 56 (L): CA 56.212 56.212 58.322 -2.110 RESID 56 (L): CB 37.117 37.117 41.423 -4.306 RESID 56 (L): H 8.274 8.274 8.594 -0.320 RESID 57 (S): N 113.308 113.308 113.340 -0.032 RESID 57 (S): HA 4.156 4.156 4.158 -0.002 RESID 57 (S): C 175.496 175.496 176.322 -0.826 RESID 57 (S): CA 58.303 58.303 61.321 -3.018 RESID 57 (S): CB 59.833 59.833 62.840 -3.006 RESID 57 (S): H 8.460 8.460 7.890 0.570 RESID 58 (D): N 124.730 124.730 122.685 2.045 RESID 58 (D): HA 4.213 4.213 4.407 -0.194 RESID 58 (D): C 174.580 174.580 177.826 -3.246 RESID 58 (D): CA 54.680 54.680 56.601 -1.921 RESID 58 (D): CB 37.616 37.616 40.487 -2.871 RESID 58 (D): H 7.870 7.870 7.569 0.301 RESID 59 (Y): N 115.818 115.818 116.527 -0.709 RESID 59 (Y): HA 4.570 4.570 4.539 0.031 RESID 59 (Y): C 171.991 171.991 175.050 -3.059 RESID 59 (Y): CA 55.415 55.415 58.819 -3.404 RESID 59 (Y): CB 37.102 37.102 38.513 -1.411 RESID 59 (Y): H 7.201 7.201 7.789 -0.588 RESID 60 (N): N 115.567 115.567 114.806 0.761 RESID 60 (N): HA 4.272 4.272 4.418 -0.146 RESID 60 (N): C 171.465 171.465 175.178 -3.713 RESID 60 (N): CA 51.490 51.490 54.517 -3.027 RESID 60 (N): CB 34.479 34.479 37.793 -3.314 RESID 60 (N): H 8.111 8.111 7.477 0.634 RESID 61 (I): N 118.803 118.803 120.056 -1.253 RESID 61 (I): HA 3.238 3.238 3.488 -0.250 RESID 61 (I): C 171.644 171.644 175.541 -3.897 RESID 61 (I): CA 59.823 59.823 62.814 -2.991 RESID 61 (I): CB 34.075 34.075 37.870 -3.796 RESID 61 (I): H 7.054 7.054 7.689 -0.635 RESID 62 (Q): N 125.162 125.162 126.905 -1.743 RESID 62 (Q): HA 4.418 4.418 4.372 0.046 RESID 62 (Q): C 172.617 172.617 175.709 -3.092 RESID 62 (Q): CA 50.846 50.846 55.526 -4.680 RESID 62 (Q): CB 29.645 29.645 29.645 0.000 RESID 62 (Q): H 7.590 7.590 7.732 -0.142 RESID 63 (K): N 120.584 120.584 118.068 2.516 RESID 63 (K): HA 3.856 3.856 4.197 -0.341 RESID 63 (K): C 173.326 173.326 176.008 -2.682 RESID 63 (K): CA 55.335 55.335 57.692 -2.357 RESID 63 (K): CB 29.776 29.776 33.006 -3.230 RESID 63 (K): H 8.388 8.388 8.458 -0.070 RESID 64 (E): N 115.246 115.246 117.794 -2.548 RESID 64 (E): HA 3.246 3.246 4.613 -1.367 RESID 64 (E): C 172.458 172.458 175.909 -3.451 RESID 64 (E): CA 55.717 55.717 55.656 0.061 RESID 64 (E): CB 23.352 23.352 30.959 -7.607 RESID 64 (E): H 9.263 9.263 8.195 1.068 RESID 65 (S): N 115.343 115.343 115.761 -0.418 RESID 65 (S): HA 4.530 4.530 4.423 0.107 RESID 65 (S): C 169.283 169.283 174.197 -4.914 RESID 65 (S): CA 58.417 58.417 60.178 -1.761 RESID 65 (S): CB 62.184 62.184 63.684 -1.500 RESID 65 (S): H 7.749 7.749 7.851 -0.102 RESID 66 (T): N 117.280 117.280 117.862 -0.582 RESID 66 (T): HA 5.187 5.187 5.120 0.067 RESID 66 (T): C 170.924 170.924 174.084 -3.160 RESID 66 (T): CA 59.839 59.839 62.377 -2.538 RESID 66 (T): CB 67.484 67.484 69.760 -2.276 RESID 66 (T): H 8.643 8.643 8.465 0.178 RESID 67 (L): N 128.021 128.021 127.174 0.847 RESID 67 (L): HA 5.001 5.001 4.686 0.315 RESID 67 (L): C 172.619 172.619 175.028 -2.409 RESID 67 (L): CA 51.194 51.194 53.859 -2.665 RESID 67 (L): CB 41.840 41.840 45.898 -4.058 RESID 67 (L): H 9.371 9.371 9.234 0.137 RESID 68 (H): N 118.799 118.799 120.738 -1.939 RESID 68 (H): HA 5.079 5.079 5.144 -0.065 RESID 68 (H): C 170.775 170.775 174.372 -3.597 RESID 68 (H): CA 53.123 53.123 55.473 -2.350 RESID 68 (H): CB 29.299 29.299 30.473 -1.174 RESID 68 (H): H 9.153 9.153 8.824 0.329 RESID 69 (L): N 123.850 123.850 128.334 -4.484 RESID 69 (L): HA 5.103 5.103 5.002 0.101 RESID 69 (L): C 172.631 172.631 174.854 -2.223 RESID 69 (L): CA 51.018 51.018 53.812 -2.794 RESID 69 (L): CB 41.605 41.605 42.807 -1.202 RESID 69 (L): H 8.228 8.228 9.128 -0.900 RESID 70 (V): N 126.798 126.798 128.529 -1.731 RESID 70 (V): CA 57.924 57.924 59.885 -1.961 RESID 70 (V): CB 32.129 32.129 34.392 -2.264 RESID 70 (V): H 9.104 9.104 9.171 -0.067 RESID 71 (L): N 123.291 123.291 124.188 -0.897 RESID 71 (L): HA 4.924 4.924 4.932 -0.008 RESID 71 (L): C 175.094 175.094 176.445 -1.351 RESID 71 (L): CA 51.286 51.286 53.451 -2.165 RESID 71 (L): CB 40.046 40.046 42.433 -2.387 RESID 71 (L): H 8.092 8.092 8.274 -0.182 RESID 72 (R): N 123.645 123.645 126.148 -2.503 RESID 72 (R): HA 4.187 4.187 4.474 -0.287 RESID 72 (R): C 172.602 172.602 174.339 -1.737 RESID 72 (R): CA 52.984 52.984 55.492 -2.507 RESID 72 (R): CB 28.598 28.598 31.798 -3.200 RESID 72 (R): H 8.530 8.530 8.550 -0.020 RESID 73 (L): N 124.507 124.507 125.191 -0.684 RESID 73 (L): HA 4.298 4.298 4.620 -0.322 RESID 73 (L): C 174.677 174.677 174.745 -0.068 RESID 73 (L): CA 52.180 52.180 55.510 -3.330 RESID 73 (L): CB 39.729 39.729 42.788 -3.059 RESID 73 (L): H 8.293 8.293 8.704 -0.411 RESID 74 (R): N 121.922 121.922 124.695 -2.773 RESID 74 (R): HA 4.213 4.213 4.642 -0.429 RESID 74 (R): C 174.093 174.093 176.250 -2.157 RESID 74 (R): CA 53.793 53.793 54.671 -0.878 RESID 74 (R): CB 27.972 27.972 31.557 -3.585 RESID 74 (R): H 8.358 8.358 8.322 0.036 RESID 75 (G): N 111.019 111.019 110.620 0.399 RESID 75 (G): C 170.901 170.901 174.486 -3.585 RESID 75 (G): CA 42.518 42.518 45.121 -2.603 RESID 75 (G): H 8.413 8.413 8.589 -0.176 N HA C CA CB H RESID 3 (I): 0.663 -0.272 -4.060 -2.884 -1.770 -0.044 RESID 4 (F): -0.085 0.549 -2.648 -4.068 -3.320 0.037 RESID 5 (V): -2.369 -0.086 -2.807 -3.524 -2.307 0.387 RESID 6 (K): -0.825 0.413 -1.773 -3.193 -2.407 -0.399 RESID 7 (T): 0.336 -0.529 -2.327 -1.460 -3.884 0.579 RESID 8 (L): 1.011 -0.122 -1.844 -2.034 -2.617 0.132 RESID 9 (T): -4.381 0.117 -5.138 -2.607 -2.687 -0.345 RESID 10 (G): -1.193 ----- -3.355 -2.933 ----- -0.143 RESID 11 (K): -1.495 -0.059 -2.810 -2.793 -2.121 -0.238 RESID 12 (T): -2.536 0.105 -3.056 -2.549 -1.909 0.097 RESID 13 (I): -0.618 0.101 -3.025 -3.186 0.052 0.402 RESID 14 (T): -2.901 -0.263 -2.852 -2.631 -2.863 0.184 RESID 15 (L): -0.225 ----- ----- -2.575 -2.092 0.523 RESID 16 (E): 1.721 0.096 -2.723 -2.623 -2.777 -0.482 RESID 17 (V): -1.068 -0.020 -3.399 -4.208 -1.403 0.520 RESID 18 (E): -3.937 ----- ----- -2.922 -3.208 -0.710 RESID 19 (P): ----- -0.076 -4.930 -3.427 -2.677 ----- RESID 20 (S): -5.221 -0.107 -3.364 -4.388 -1.084 -1.119 RESID 21 (D): -1.004 -0.102 -1.877 -0.997 -0.845 -0.568 RESID 22 (T): -3.119 0.585 -2.694 -4.909 -1.547 0.208 RESID 23 (I): -3.598 ----- ----- -4.526 -3.664 -0.164 RESID 24 (E): ----- -0.163 -2.840 -1.696 -3.436 ----- RESID 25 (N): 3.477 -0.237 -2.135 -2.749 -2.808 -0.558 RESID 26 (A): 0.409 -0.168 -2.957 -1.975 -5.220 -0.254 RESID 27 (K): -1.547 0.364 -0.925 -3.070 -1.267 0.127 RESID 28 (A): 2.161 0.013 -1.790 -2.531 -3.363 0.624 RESID 29 (K): 0.399 0.109 -1.722 -2.402 -1.914 0.355 RESID 30 (I): 1.943 ----- -1.829 -1.453 -3.852 0.332 RESID 31 (Q): 2.019 -0.337 -2.140 -2.029 -3.478 0.394 RESID 32 (D): 1.426 -0.261 -2.909 -1.593 -2.208 0.034 RESID 33 (K): -3.291 -0.084 -2.870 -2.063 -2.488 -0.144 RESID 34 (E): -1.582 0.025 -2.328 -3.146 0.501 0.165 RESID 35 (G): -0.092 ----- -3.544 -2.885 ----- 0.020 RESID 36 (I): -4.043 ----- ----- ----- ----- -0.386 RESID 38 (P): ----- ----- -2.553 -16.891 -1.422 ----- RESID 39 (D): -2.823 -0.125 -2.448 -2.852 -3.260 -0.154 RESID 40 (Q): -0.534 -0.214 -2.001 -2.439 -2.773 -0.345 RESID 41 (Q): -1.076 -0.366 -1.779 -1.651 -1.759 0.095 RESID 42 (R): -2.110 -0.277 -2.606 -2.519 -4.332 -0.015 RESID 43 (L): -2.345 0.345 -3.197 -3.876 -0.199 -0.132 RESID 44 (I): -0.021 -0.168 -1.096 -4.036 -2.671 0.263 RESID 45 (F): -1.629 -0.043 -2.792 -3.257 -2.356 -0.181 RESID 46 (A): -27.891 -0.003 -2.879 -2.705 -3.214 0.551 RESID 47 (G): -0.241 ----- -3.236 -2.603 ----- -0.459 RESID 48 (K): 1.935 -0.041 -3.162 -2.863 -3.130 0.204 RESID 49 (Q): -0.989 -0.125 -2.738 -2.268 -3.339 -0.023 RESID 50 (L): -3.176 -0.439 -2.992 -2.660 -3.376 0.201 RESID 51 (E): -0.690 -0.084 -3.260 -2.338 -1.888 -0.152 RESID 52 (D): -1.027 -0.523 ----- -1.131 -2.020 -0.509 RESID 53 (G): ----- ----- -2.209 -2.397 ----- ----- RESID 54 (R): -3.500 0.031 -3.369 -2.438 -0.557 -0.423 RESID 55 (T): -2.628 0.481 -2.206 -3.156 -2.046 0.148 RESID 56 (L): -1.709 0.006 -0.334 -2.110 -4.306 -0.320 RESID 57 (S): -0.032 -0.002 -0.826 -3.018 -3.006 0.570 RESID 58 (D): 2.045 -0.194 -3.246 -1.921 -2.871 0.301 RESID 59 (Y): -0.709 0.031 -3.059 -3.404 -1.411 -0.588 RESID 60 (N): 0.761 -0.146 -3.713 -3.027 -3.314 0.634 RESID 61 (I): -1.253 -0.250 -3.897 -2.991 -3.796 -0.635 RESID 62 (Q): -1.743 0.046 -3.092 -4.680 0.000 -0.142 RESID 63 (K): 2.516 -0.341 -2.682 -2.357 -3.230 -0.070 RESID 64 (E): -2.548 -1.367 -3.451 0.061 -7.607 1.068 RESID 65 (S): -0.418 0.107 -4.914 -1.761 -1.500 -0.102 RESID 66 (T): -0.582 0.067 -3.160 -2.538 -2.276 0.178 RESID 67 (L): 0.847 0.315 -2.409 -2.665 -4.058 0.137 RESID 68 (H): -1.939 -0.065 -3.597 -2.350 -1.174 0.329 RESID 69 (L): -4.484 0.101 -2.223 -2.794 -1.202 -0.900 RESID 70 (V): -1.731 ----- ----- -1.961 -2.264 -0.067 RESID 71 (L): -0.897 -0.008 -1.351 -2.165 -2.387 -0.182 RESID 72 (R): -2.503 -0.287 -1.737 -2.507 -3.200 -0.020 RESID 73 (L): -0.684 -0.322 -0.068 -3.330 -3.059 -0.411 RESID 74 (R): -2.773 -0.429 -2.157 -0.878 -3.585 0.036 RESID 75 (G): 0.399 ----- -3.585 -2.603 ----- -0.176 DATA CS_STAT_INFO N RMS: 4.033 ppm Count: 69 Average Difference: 1.294 +/- 3.848 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 66 Average Difference: 0.052 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 2.821 ppm Count: 67 Average Difference: 2.642 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 3.423 ppm Count: 72 Average Difference: 2.862 +/- 1.892 ppm DATA CS_STAT_INFO CB RMS: 2.866 ppm Count: 67 Average Difference: 2.558 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 69 Average Difference: 0.018 +/- 0.402 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 116.410 6.434 RESID 2 (Q): HA 5.175 5.175 5.045 0.130 RESID 2 (Q): C 173.044 173.044 173.514 -0.470 RESID 2 (Q): CA 52.349 52.349 55.005 -2.656 RESID 2 (Q): CB 27.798 27.798 32.268 -4.470 RESID 2 (Q): H 8.830 8.830 8.244 0.586 RESID 3 (I): N 115.593 115.593 114.593 1.000 RESID 3 (I): HA 4.062 4.062 4.311 -0.249 RESID 3 (I): C 169.741 169.741 173.865 -4.124 RESID 3 (I): CA 56.746 56.746 59.540 -2.794 RESID 3 (I): CB 38.972 38.972 40.712 -1.740 RESID 3 (I): H 8.271 8.271 8.265 0.006 RESID 4 (F): N 118.748 118.748 119.237 -0.489 RESID 4 (F): HA 5.522 5.522 5.075 0.447 RESID 4 (F): C 172.315 172.315 175.138 -2.823 RESID 4 (F): CA 52.589 52.589 56.164 -3.575 RESID 4 (F): CB 38.581 38.581 41.487 -2.906 RESID 4 (F): H 8.567 8.567 8.545 0.022 RESID 5 (V): N 121.330 121.330 122.651 -1.321 RESID 5 (V): HA 4.650 4.650 4.757 -0.107 RESID 5 (V): C 172.057 172.057 174.880 -2.823 RESID 5 (V): CA 57.736 57.736 61.551 -3.815 RESID 5 (V): CB 31.447 31.447 33.792 -2.345 RESID 5 (V): H 9.265 9.265 8.965 0.300 RESID 6 (K): N 127.748 127.748 128.786 -1.038 RESID 6 (K): HA 5.198 5.198 5.156 0.042 RESID 6 (K): C 174.397 174.397 176.184 -1.787 RESID 6 (K): CA 51.909 51.909 55.146 -3.237 RESID 6 (K): CB 31.628 31.628 35.285 -3.657 RESID 6 (K): H 8.877 8.877 9.249 -0.372 RESID 7 (T): N 115.238 115.238 115.045 0.193 RESID 7 (T): HA 4.834 4.834 5.376 -0.542 RESID 7 (T): C 174.188 174.188 176.511 -2.323 RESID 7 (T): CA 57.716 57.716 59.095 -1.379 RESID 7 (T): CB 67.853 67.853 71.528 -3.675 RESID 7 (T): H 8.665 8.665 8.152 0.513 RESID 8 (L): N 121.464 121.464 120.304 1.160 RESID 8 (L): HA 4.214 4.214 4.291 -0.077 RESID 8 (L): C 176.092 176.092 178.163 -2.071 RESID 8 (L): CA 54.818 54.818 57.143 -2.325 RESID 8 (L): CB 39.197 39.197 41.566 -2.369 RESID 8 (L): H 9.081 9.081 8.887 0.194 RESID 9 (T): N 105.883 105.883 108.941 -3.058 RESID 9 (T): HA 4.501 4.501 4.334 0.167 RESID 9 (T): C 170.883 170.883 175.981 -5.098 RESID 9 (T): CA 58.697 58.697 61.870 -3.174 RESID 9 (T): CB 66.378 66.378 69.390 -3.012 RESID 9 (T): H 7.576 7.576 8.164 -0.588 RESID 10 (G): N 109.808 109.808 110.976 -1.168 RESID 10 (G): C 171.238 171.238 173.799 -2.561 RESID 10 (G): CA 42.672 42.672 45.227 -2.555 RESID 10 (G): H 7.715 7.715 7.912 -0.197 RESID 11 (K): N 121.909 121.909 122.531 -0.622 RESID 11 (K): HA 4.260 4.260 4.354 -0.094 RESID 11 (K): C 173.006 173.006 175.453 -2.447 RESID 11 (K): CA 53.587 53.587 56.065 -2.478 RESID 11 (K): CB 30.713 30.713 33.247 -2.534 RESID 11 (K): H 7.203 7.203 7.464 -0.261 RESID 12 (T): N 120.562 120.562 122.879 -2.317 RESID 12 (T): HA 4.955 4.955 4.926 0.029 RESID 12 (T): C 171.569 171.569 174.730 -3.161 RESID 12 (T): CA 59.745 59.745 62.202 -2.457 RESID 12 (T): CB 67.013 67.013 69.016 -2.003 RESID 12 (T): H 8.569 8.569 8.630 -0.061 RESID 13 (I): N 127.751 127.751 129.999 -2.248 RESID 13 (I): HA 4.435 4.435 4.414 0.021 RESID 13 (I): C 172.459 172.459 175.457 -2.998 RESID 13 (I): CA 57.259 57.259 60.418 -3.159 RESID 13 (I): CB 38.142 38.142 38.566 -0.424 RESID 13 (I): H 9.486 9.486 9.118 0.368 RESID 14 (T): N 121.157 121.157 123.928 -2.771 RESID 14 (T): HA 4.881 4.881 5.162 -0.281 RESID 14 (T): C 170.924 170.924 173.982 -3.058 RESID 14 (T): CA 59.218 59.218 61.648 -2.430 RESID 14 (T): CB 66.959 66.959 69.624 -2.665 RESID 14 (T): H 8.677 8.677 8.484 0.193 RESID 15 (L): N 125.263 125.263 124.164 1.099 RESID 15 (L): CA 50.091 50.091 53.002 -2.911 RESID 15 (L): CB 44.065 44.065 45.915 -1.850 RESID 15 (L): H 8.723 8.723 8.073 0.650 RESID 16 (E): N 123.157 123.157 121.400 1.757 RESID 16 (E): HA 4.829 4.829 4.755 0.074 RESID 16 (E): C 172.992 172.992 175.739 -2.747 RESID 16 (E): CA 52.148 52.148 55.110 -2.962 RESID 16 (E): CB 26.950 26.950 30.602 -3.652 RESID 16 (E): H 8.063 8.063 8.533 -0.470 RESID 17 (V): N 117.580 117.580 118.095 -0.515 RESID 17 (V): HA 4.607 4.607 4.692 -0.085 RESID 17 (V): C 171.487 171.487 174.617 -3.130 RESID 17 (V): CA 55.770 55.770 59.238 -3.468 RESID 17 (V): CB 33.896 33.896 34.889 -0.994 RESID 17 (V): H 8.771 8.771 8.364 0.407 RESID 18 (E): N 119.693 119.693 122.840 -3.147 RESID 18 (E): CA 50.107 50.107 52.485 -2.378 RESID 18 (E): CB 27.851 27.851 31.968 -4.117 RESID 18 (E): H 8.666 8.666 9.429 -0.763 RESID 19 (P): HA 4.008 4.008 4.237 -0.229 RESID 19 (P): C 172.569 172.569 176.590 -4.021 RESID 19 (P): CA 62.659 62.659 64.863 -2.204 RESID 19 (P): CB 29.100 29.100 31.780 -2.680 RESID 20 (S): N 103.369 103.369 107.946 -4.577 RESID 20 (S): HA 4.276 4.276 4.471 -0.195 RESID 20 (S): C 171.991 171.991 174.805 -2.814 RESID 20 (S): CA 54.766 54.766 57.932 -3.166 RESID 20 (S): CB 60.697 60.697 63.258 -2.561 RESID 20 (S): H 6.980 6.980 7.818 -0.838 RESID 21 (D): N 123.727 123.727 125.249 -1.522 RESID 21 (D): HA 4.615 4.615 4.735 -0.120 RESID 21 (D): C 173.377 173.377 175.284 -1.907 RESID 21 (D): CA 52.928 52.928 53.903 -0.975 RESID 21 (D): CB 38.218 38.218 39.199 -0.981 RESID 21 (D): H 7.939 7.939 8.650 -0.711 RESID 22 (T): N 108.327 108.327 111.407 -3.080 RESID 22 (T): HA 4.765 4.765 4.187 0.578 RESID 22 (T): C 173.864 173.864 176.554 -2.690 RESID 22 (T): CA 57.170 57.170 62.096 -4.926 RESID 22 (T): CB 68.745 68.745 70.282 -1.537 RESID 22 (T): H 7.838 7.838 7.613 0.225 RESID 23 (I): N 121.289 121.289 124.381 -3.092 RESID 23 (I): CA 59.605 59.605 64.036 -4.431 RESID 23 (I): CB 32.098 32.098 35.733 -3.635 RESID 23 (I): H 8.377 8.377 8.596 -0.219 RESID 24 (E): HA 3.778 3.778 3.925 -0.147 RESID 24 (E): C 176.287 176.287 178.789 -2.502 RESID 24 (E): CA 57.922 57.922 59.663 -1.741 RESID 24 (E): CB 25.951 25.951 29.584 -3.633 RESID 25 (N): N 121.354 121.354 118.107 3.247 RESID 25 (N): HA 4.294 4.294 4.535 -0.241 RESID 25 (N): C 175.381 175.381 177.506 -2.125 RESID 25 (N): CA 53.288 53.288 56.109 -2.821 RESID 25 (N): CB 35.772 35.772 38.526 -2.754 RESID 25 (N): H 7.934 7.934 8.519 -0.585 RESID 26 (A): N 123.210 123.210 122.857 0.353 RESID 26 (A): HA 3.814 3.814 3.995 -0.181 RESID 26 (A): C 176.419 176.419 179.313 -2.894 RESID 26 (A): CA 53.148 53.148 55.090 -1.942 RESID 26 (A): CB 13.219 13.219 18.418 -5.199 RESID 26 (A): H 8.082 8.082 8.375 -0.293 RESID 27 (K): N 116.593 116.593 118.066 -1.473 RESID 27 (K): HA 4.458 4.458 4.117 0.341 RESID 27 (K): C 177.725 177.725 178.635 -0.910 RESID 27 (K): CA 56.376 56.376 59.365 -2.989 RESID 27 (K): CB 31.107 31.107 32.385 -1.278 RESID 27 (K): H 8.435 8.435 7.989 0.446 RESID 28 (A): N 124.181 124.181 122.568 1.613 RESID 28 (A): HA 4.060 4.060 4.003 0.057 RESID 28 (A): C 177.553 177.553 179.277 -1.724 RESID 28 (A): CA 52.586 52.586 55.318 -2.732 RESID 28 (A): CB 14.926 14.926 18.257 -3.331 RESID 28 (A): H 7.994 7.994 7.455 0.539 RESID 29 (K): N 119.797 119.797 119.053 0.744 RESID 29 (K): HA 4.108 4.108 4.002 0.106 RESID 29 (K): C 177.518 177.518 179.289 -1.771 RESID 29 (K): CA 56.973 56.973 59.635 -2.662 RESID 29 (K): CB 30.513 30.513 32.448 -1.935 RESID 29 (K): H 7.772 7.772 7.386 0.386 RESID 30 (I): N 121.733 121.733 119.885 1.848 RESID 30 (I): C 175.418 175.418 177.452 -2.034 RESID 30 (I): CA 63.402 63.402 64.871 -1.469 RESID 30 (I): CB 34.176 34.176 38.015 -3.839 RESID 30 (I): H 8.116 8.116 7.748 0.368 RESID 31 (Q): N 123.502 123.502 121.066 2.436 RESID 31 (Q): HA 3.717 3.717 3.984 -0.267 RESID 31 (Q): C 176.105 176.105 178.499 -2.394 RESID 31 (Q): CA 57.280 57.280 59.497 -2.217 RESID 31 (Q): CB 24.923 24.923 28.252 -3.329 RESID 31 (Q): H 8.470 8.470 8.246 0.224 RESID 32 (D): N 119.845 119.845 118.134 1.711 RESID 32 (D): HA 4.240 4.240 4.477 -0.237 RESID 32 (D): C 174.580 174.580 177.413 -2.833 RESID 32 (D): CA 54.645 54.645 56.450 -1.805 RESID 32 (D): CB 38.278 38.278 40.737 -2.459 RESID 32 (D): H 7.968 7.968 8.107 -0.139 RESID 33 (K): N 115.538 115.538 118.721 -3.183 RESID 33 (K): HA 4.221 4.221 4.308 -0.087 RESID 33 (K): C 175.061 175.061 178.015 -2.954 RESID 33 (K): CA 55.646 55.646 57.689 -2.043 RESID 33 (K): CB 31.375 31.375 33.887 -2.512 RESID 33 (K): H 7.317 7.317 7.401 -0.084 RESID 34 (E): N 114.381 114.381 115.913 -1.532 RESID 34 (E): HA 4.478 4.478 4.437 0.041 RESID 34 (E): C 175.201 175.201 177.228 -2.027 RESID 34 (E): CA 52.647 52.647 56.655 -4.008 RESID 34 (E): CB 30.534 30.534 31.052 -0.518 RESID 34 (E): H 8.641 8.641 8.378 0.263 RESID 35 (G): N 108.886 108.886 109.374 -0.488 RESID 35 (G): C 170.752 170.752 174.046 -3.294 RESID 35 (G): CA 43.318 43.318 45.701 -2.383 RESID 35 (G): H 8.485 8.485 8.385 0.100 RESID 36 (I): N 117.194 117.194 120.605 -3.411 RESID 36 (I): H 7.001 7.001 7.468 -0.467 RESID 38 (P): C 175.477 175.477 178.913 -3.436 RESID 38 (P): CA 48.557 48.557 65.728 -17.171 RESID 38 (P): CB 30.070 30.070 31.630 -1.560 RESID 39 (D): N 113.577 113.577 115.191 -1.614 RESID 39 (D): HA 4.322 4.322 4.454 -0.132 RESID 39 (D): C 174.305 174.305 176.867 -2.562 RESID 39 (D): CA 53.112 53.112 56.484 -3.372 RESID 39 (D): CB 37.063 37.063 40.364 -3.301 RESID 39 (D): H 8.464 8.464 8.504 -0.040 RESID 40 (Q): N 116.928 116.928 115.272 1.656 RESID 40 (Q): HA 4.362 4.362 4.437 -0.075 RESID 40 (Q): C 172.581 172.581 175.169 -2.588 RESID 40 (Q): CA 52.949 52.949 55.426 -2.477 RESID 40 (Q): CB 27.400 27.400 29.705 -2.305 RESID 40 (Q): H 7.760 7.760 8.060 -0.300 RESID 41 (Q): N 118.031 118.031 119.498 -1.467 RESID 41 (Q): HA 4.126 4.126 4.559 -0.433 RESID 41 (Q): C 173.403 173.403 174.691 -1.288 RESID 41 (Q): CA 53.876 53.876 55.407 -1.531 RESID 41 (Q): CB 28.849 28.849 31.314 -2.465 RESID 41 (Q): H 7.408 7.408 7.612 -0.204 RESID 42 (R): N 123.035 123.035 124.160 -1.125 RESID 42 (R): HA 4.394 4.394 4.708 -0.314 RESID 42 (R): C 171.201 171.201 173.948 -2.747 RESID 42 (R): CA 52.379 52.379 55.055 -2.676 RESID 42 (R): CB 28.878 28.878 33.266 -4.388 RESID 42 (R): H 8.457 8.457 8.461 -0.004 RESID 43 (L): N 124.333 124.333 126.904 -2.571 RESID 43 (L): HA 5.251 5.251 4.980 0.271 RESID 43 (L): C 172.511 172.511 175.292 -2.781 RESID 43 (L): CA 50.339 50.339 54.304 -3.965 RESID 43 (L): CB 42.987 42.987 43.819 -0.832 RESID 43 (L): H 8.712 8.712 8.810 -0.098 RESID 44 (I): N 122.410 122.410 124.435 -2.025 RESID 44 (I): HA 4.846 4.846 4.692 0.154 RESID 44 (I): C 173.062 173.062 174.031 -0.969 RESID 44 (I): CA 56.299 56.299 59.865 -3.566 RESID 44 (I): CB 38.425 38.425 41.417 -2.992 RESID 44 (I): H 9.027 9.027 9.206 -0.179 RESID 45 (F): N 125.022 125.022 126.621 -1.599 RESID 45 (F): HA 5.107 5.107 4.971 0.136 RESID 45 (F): C 171.853 171.853 174.186 -2.333 RESID 45 (F): CA 53.721 53.721 57.360 -3.639 RESID 45 (F): CB 40.913 40.913 42.392 -1.479 RESID 45 (F): H 8.760 8.760 8.740 0.020 RESID 46 (A): N 101.024 101.024 129.677 -28.653 RESID 46 (A): HA 3.629 3.629 3.557 0.072 RESID 46 (A): C 174.575 174.575 176.937 -2.362 RESID 46 (A): CA 49.710 49.710 52.571 -2.861 RESID 46 (A): CB 13.728 13.728 16.863 -3.135 RESID 46 (A): H 8.924 8.924 8.408 0.516 RESID 47 (G): N 102.622 102.622 103.811 -1.189 RESID 47 (G): C 171.009 171.009 174.594 -3.585 RESID 47 (G): CA 42.643 42.643 45.156 -2.513 RESID 47 (G): H 8.091 8.091 8.360 -0.269 RESID 48 (K): N 121.881 121.881 121.196 0.685 RESID 48 (K): HA 4.516 4.516 4.526 -0.010 RESID 48 (K): C 171.863 171.863 175.286 -3.423 RESID 48 (K): CA 51.860 51.860 55.159 -3.299 RESID 48 (K): CB 31.726 31.726 34.502 -2.776 RESID 48 (K): H 7.889 7.889 7.330 0.559 RESID 49 (Q): N 122.956 122.956 123.011 -0.055 RESID 49 (Q): HA 4.423 4.423 4.301 0.122 RESID 49 (Q): C 172.842 172.842 175.558 -2.716 RESID 49 (Q): CA 53.182 53.182 55.645 -2.463 RESID 49 (Q): CB 26.317 26.317 29.790 -3.473 RESID 49 (Q): H 8.568 8.568 8.570 -0.002 RESID 50 (L): N 125.688 125.688 128.129 -2.441 RESID 50 (L): HA 3.936 3.936 4.329 -0.393 RESID 50 (L): C 173.898 173.898 176.903 -3.005 RESID 50 (L): CA 51.622 51.622 54.256 -2.634 RESID 50 (L): CB 38.560 38.560 41.878 -3.318 RESID 50 (L): H 8.469 8.469 8.007 0.462 RESID 51 (E): N 123.295 123.295 123.977 -0.682 RESID 51 (E): HA 4.390 4.390 4.488 -0.098 RESID 51 (E): C 172.755 172.755 175.825 -3.070 RESID 51 (E): CA 53.291 53.291 55.417 -2.126 RESID 51 (E): CB 29.077 29.077 31.652 -2.575 RESID 51 (E): H 8.300 8.300 8.434 -0.134 RESID 52 (D): N 120.648 120.648 121.590 -0.942 RESID 52 (D): HA 3.967 3.967 4.513 -0.546 RESID 52 (D): CA 53.788 53.788 54.739 -0.951 RESID 52 (D): CB 38.031 38.031 40.191 -2.160 RESID 52 (D): H 8.102 8.102 8.561 -0.459 RESID 53 (G): C 172.142 172.142 174.374 -2.232 RESID 53 (G): CA 42.457 42.457 45.088 -2.631 RESID 54 (R): N 119.409 119.409 121.542 -2.133 RESID 54 (R): HA 4.609 4.609 4.628 -0.019 RESID 54 (R): C 172.600 172.600 175.680 -3.080 RESID 54 (R): CA 51.728 51.728 54.213 -2.485 RESID 54 (R): CB 29.778 29.778 30.554 -0.776 RESID 54 (R): H 7.377 7.377 7.793 -0.416 RESID 55 (T): N 108.818 108.818 112.023 -3.205 RESID 55 (T): HA 5.100 5.100 4.618 0.482 RESID 55 (T): C 173.646 173.646 175.832 -2.186 RESID 55 (T): CA 57.137 57.137 59.425 -2.288 RESID 55 (T): CB 69.392 69.392 71.759 -2.367 RESID 55 (T): H 8.722 8.722 7.804 0.918 RESID 56 (L): N 118.820 118.820 120.768 -1.948 RESID 56 (L): HA 4.003 4.003 3.973 0.030 RESID 56 (L): C 178.116 178.116 178.701 -0.585 RESID 56 (L): CA 56.212 56.212 58.620 -2.409 RESID 56 (L): CB 37.117 37.117 41.566 -4.449 RESID 56 (L): H 8.274 8.274 8.940 -0.666 RESID 57 (S): N 113.308 113.308 114.140 -0.832 RESID 57 (S): HA 4.156 4.156 4.205 -0.049 RESID 57 (S): C 175.496 175.496 177.043 -1.547 RESID 57 (S): CA 58.303 58.303 60.689 -2.386 RESID 57 (S): CB 59.833 59.833 62.839 -3.006 RESID 57 (S): H 8.460 8.460 7.880 0.580 RESID 58 (D): N 124.730 124.730 123.783 0.947 RESID 58 (D): HA 4.213 4.213 4.408 -0.195 RESID 58 (D): C 174.580 174.580 177.504 -2.924 RESID 58 (D): CA 54.680 54.680 56.921 -2.241 RESID 58 (D): CB 37.616 37.616 40.343 -2.727 RESID 58 (D): H 7.870 7.870 7.737 0.133 RESID 59 (Y): N 115.818 115.818 116.495 -0.677 RESID 59 (Y): HA 4.570 4.570 4.546 0.024 RESID 59 (Y): C 171.991 171.991 174.581 -2.590 RESID 59 (Y): CA 55.415 55.415 59.005 -3.590 RESID 59 (Y): CB 37.102 37.102 38.517 -1.415 RESID 59 (Y): H 7.201 7.201 7.732 -0.531 RESID 60 (N): N 115.567 115.567 113.757 1.810 RESID 60 (N): HA 4.272 4.272 4.399 -0.127 RESID 60 (N): C 171.465 171.465 174.997 -3.532 RESID 60 (N): CA 51.490 51.490 54.133 -2.643 RESID 60 (N): CB 34.479 34.479 36.351 -1.872 RESID 60 (N): H 8.111 8.111 7.887 0.224 RESID 61 (I): N 118.803 118.803 118.911 -0.108 RESID 61 (I): HA 3.238 3.238 3.743 -0.505 RESID 61 (I): C 171.644 171.644 175.831 -4.187 RESID 61 (I): CA 59.823 59.823 62.057 -2.234 RESID 61 (I): CB 34.075 34.075 38.411 -4.336 RESID 61 (I): H 7.054 7.054 8.081 -1.027 RESID 62 (Q): N 125.162 125.162 125.363 -0.201 RESID 62 (Q): HA 4.418 4.418 4.362 0.056 RESID 62 (Q): C 172.617 172.617 175.463 -2.846 RESID 62 (Q): CA 50.846 50.846 55.148 -4.302 RESID 62 (Q): CB 29.645 29.645 29.771 -0.126 RESID 62 (Q): H 7.590 7.590 8.142 -0.552 RESID 63 (K): N 120.584 120.584 117.721 2.863 RESID 63 (K): HA 3.856 3.856 4.196 -0.340 RESID 63 (K): C 173.326 173.326 176.703 -3.377 RESID 63 (K): CA 55.335 55.335 57.499 -2.164 RESID 63 (K): CB 29.776 29.776 32.500 -2.724 RESID 63 (K): H 8.388 8.388 8.542 -0.154 RESID 64 (E): N 115.246 115.246 119.181 -3.935 RESID 64 (E): HA 3.246 3.246 4.729 -1.483 RESID 64 (E): C 172.458 172.458 175.453 -2.995 RESID 64 (E): CA 55.717 55.717 55.865 -0.148 RESID 64 (E): CB 23.352 23.352 30.805 -7.453 RESID 64 (E): H 9.263 9.263 8.407 0.856 RESID 65 (S): N 115.343 115.343 115.119 0.224 RESID 65 (S): HA 4.530 4.530 4.381 0.149 RESID 65 (S): C 169.283 169.283 174.033 -4.750 RESID 65 (S): CA 58.417 58.417 60.351 -1.934 RESID 65 (S): CB 62.184 62.184 63.910 -1.726 RESID 65 (S): H 7.749 7.749 7.824 -0.075 RESID 66 (T): N 117.280 117.280 117.502 -0.222 RESID 66 (T): HA 5.187 5.187 5.073 0.114 RESID 66 (T): C 170.924 170.924 174.122 -3.198 RESID 66 (T): CA 59.839 59.839 62.180 -2.341 RESID 66 (T): CB 67.484 67.484 69.856 -2.372 RESID 66 (T): H 8.643 8.643 8.365 0.278 RESID 67 (L): N 128.021 128.021 126.691 1.330 RESID 67 (L): HA 5.001 5.001 4.742 0.259 RESID 67 (L): C 172.619 172.619 175.283 -2.664 RESID 67 (L): CA 51.194 51.194 53.840 -2.646 RESID 67 (L): CB 41.840 41.840 45.639 -3.799 RESID 67 (L): H 9.371 9.371 9.382 -0.011 RESID 68 (H): N 118.799 118.799 122.375 -3.576 RESID 68 (H): HA 5.079 5.079 5.086 -0.007 RESID 68 (H): C 170.775 170.775 174.289 -3.514 RESID 68 (H): CA 53.123 53.123 55.717 -2.594 RESID 68 (H): CB 29.299 29.299 30.325 -1.026 RESID 68 (H): H 9.153 9.153 9.418 -0.265 RESID 69 (L): N 123.850 123.850 128.631 -4.781 RESID 69 (L): HA 5.103 5.103 4.926 0.177 RESID 69 (L): C 172.631 172.631 174.845 -2.214 RESID 69 (L): CA 51.018 51.018 53.816 -2.797 RESID 69 (L): CB 41.605 41.605 42.597 -0.993 RESID 69 (L): H 8.228 8.228 9.051 -0.823 RESID 70 (V): N 126.798 126.798 128.397 -1.599 RESID 70 (V): CA 57.924 57.924 60.903 -2.979 RESID 70 (V): CB 32.129 32.129 34.609 -2.480 RESID 70 (V): H 9.104 9.104 9.246 -0.142 RESID 71 (L): N 123.291 123.291 123.914 -0.623 RESID 71 (L): HA 4.924 4.924 4.771 0.153 RESID 71 (L): C 175.094 175.094 176.664 -1.570 RESID 71 (L): CA 51.286 51.286 53.484 -2.198 RESID 71 (L): CB 40.046 40.046 43.783 -3.737 RESID 71 (L): H 8.092 8.092 8.381 -0.289 RESID 72 (R): N 123.645 123.645 125.405 -1.760 RESID 72 (R): HA 4.187 4.187 4.582 -0.395 RESID 72 (R): C 172.602 172.602 174.967 -2.365 RESID 72 (R): CA 52.984 52.984 55.965 -2.981 RESID 72 (R): CB 28.598 28.598 30.913 -2.315 RESID 72 (R): H 8.530 8.530 8.265 0.265 RESID 73 (L): N 124.507 124.507 126.472 -1.965 RESID 73 (L): HA 4.298 4.298 4.455 -0.157 RESID 73 (L): C 174.677 174.677 175.544 -0.867 RESID 73 (L): CA 52.180 52.180 55.311 -3.131 RESID 73 (L): CB 39.729 39.729 43.599 -3.870 RESID 73 (L): H 8.293 8.293 8.574 -0.281 RESID 74 (R): N 121.922 121.922 123.530 -1.608 RESID 74 (R): HA 4.213 4.213 4.747 -0.534 RESID 74 (R): C 174.093 174.093 175.642 -1.549 RESID 74 (R): CA 53.793 53.793 55.829 -2.036 RESID 74 (R): CB 27.972 27.972 31.924 -3.952 RESID 74 (R): H 8.358 8.358 8.502 -0.144 RESID 75 (G): N 111.019 111.019 110.802 0.217 RESID 75 (G): C 170.901 170.901 174.769 -3.868 RESID 75 (G): CA 42.518 42.518 44.699 -2.181 RESID 75 (G): H 8.413 8.413 8.536 -0.123 N HA C CA CB H RESID 3 (I): 1.000 -0.249 -4.124 -2.794 -1.740 0.006 RESID 4 (F): -0.489 0.447 -2.823 -3.575 -2.906 0.022 RESID 5 (V): -1.321 -0.107 -2.823 -3.815 -2.345 0.300 RESID 6 (K): -1.038 0.042 -1.787 -3.237 -3.657 -0.372 RESID 7 (T): 0.193 -0.542 -2.323 -1.379 -3.675 0.513 RESID 8 (L): 1.160 -0.077 -2.071 -2.325 -2.369 0.194 RESID 9 (T): -3.058 0.167 -5.098 -3.174 -3.012 -0.588 RESID 10 (G): -1.168 ----- -2.561 -2.555 ----- -0.197 RESID 11 (K): -0.622 -0.094 -2.447 -2.478 -2.534 -0.261 RESID 12 (T): -2.317 0.029 -3.161 -2.457 -2.003 -0.061 RESID 13 (I): -2.248 0.021 -2.998 -3.159 -0.424 0.368 RESID 14 (T): -2.771 -0.281 -3.058 -2.430 -2.665 0.193 RESID 15 (L): 1.099 ----- ----- -2.911 -1.850 0.650 RESID 16 (E): 1.757 0.074 -2.747 -2.962 -3.652 -0.470 RESID 17 (V): -0.515 -0.085 -3.130 -3.468 -0.994 0.407 RESID 18 (E): -3.147 ----- ----- -2.378 -4.117 -0.763 RESID 19 (P): ----- -0.229 -4.021 -2.204 -2.680 ----- RESID 20 (S): -4.577 -0.195 -2.814 -3.166 -2.561 -0.838 RESID 21 (D): -1.522 -0.120 -1.907 -0.975 -0.981 -0.711 RESID 22 (T): -3.080 0.578 -2.690 -4.926 -1.537 0.225 RESID 23 (I): -3.092 ----- ----- -4.431 -3.635 -0.219 RESID 24 (E): ----- -0.147 -2.502 -1.741 -3.633 ----- RESID 25 (N): 3.247 -0.241 -2.125 -2.821 -2.754 -0.585 RESID 26 (A): 0.353 -0.181 -2.894 -1.942 -5.199 -0.293 RESID 27 (K): -1.473 0.341 -0.910 -2.989 -1.278 0.446 RESID 28 (A): 1.613 0.057 -1.724 -2.732 -3.331 0.539 RESID 29 (K): 0.744 0.106 -1.771 -2.662 -1.935 0.386 RESID 30 (I): 1.848 ----- -2.034 -1.469 -3.839 0.368 RESID 31 (Q): 2.436 -0.267 -2.394 -2.217 -3.329 0.224 RESID 32 (D): 1.711 -0.237 -2.833 -1.805 -2.459 -0.139 RESID 33 (K): -3.183 -0.087 -2.954 -2.043 -2.512 -0.084 RESID 34 (E): -1.532 0.041 -2.027 -4.008 -0.518 0.263 RESID 35 (G): -0.488 ----- -3.294 -2.383 ----- 0.100 RESID 36 (I): -3.411 ----- ----- ----- ----- -0.467 RESID 38 (P): ----- ----- -3.436 -17.171 -1.560 ----- RESID 39 (D): -1.614 -0.132 -2.562 -3.372 -3.301 -0.040 RESID 40 (Q): 1.656 -0.075 -2.588 -2.477 -2.305 -0.300 RESID 41 (Q): -1.467 -0.433 -1.288 -1.531 -2.465 -0.204 RESID 42 (R): -1.125 -0.314 -2.747 -2.676 -4.388 -0.004 RESID 43 (L): -2.571 0.271 -2.781 -3.965 -0.832 -0.098 RESID 44 (I): -2.025 0.154 -0.969 -3.566 -2.992 -0.179 RESID 45 (F): -1.599 0.136 -2.333 -3.639 -1.479 0.020 RESID 46 (A): -28.653 0.072 -2.362 -2.861 -3.135 0.516 RESID 47 (G): -1.189 ----- -3.585 -2.513 ----- -0.269 RESID 48 (K): 0.685 -0.010 -3.423 -3.299 -2.776 0.559 RESID 49 (Q): -0.055 0.122 -2.716 -2.463 -3.473 -0.002 RESID 50 (L): -2.441 -0.393 -3.005 -2.634 -3.318 0.462 RESID 51 (E): -0.682 -0.098 -3.070 -2.126 -2.575 -0.134 RESID 52 (D): -0.942 -0.546 ----- -0.951 -2.160 -0.459 RESID 53 (G): ----- ----- -2.232 -2.631 ----- ----- RESID 54 (R): -2.133 -0.019 -3.080 -2.485 -0.776 -0.416 RESID 55 (T): -3.205 0.482 -2.186 -2.288 -2.367 0.918 RESID 56 (L): -1.948 0.030 -0.585 -2.409 -4.449 -0.666 RESID 57 (S): -0.832 -0.049 -1.547 -2.386 -3.006 0.580 RESID 58 (D): 0.947 -0.195 -2.924 -2.241 -2.727 0.133 RESID 59 (Y): -0.677 0.024 -2.590 -3.590 -1.415 -0.531 RESID 60 (N): 1.810 -0.127 -3.532 -2.643 -1.872 0.224 RESID 61 (I): -0.108 -0.505 -4.187 -2.234 -4.336 -1.027 RESID 62 (Q): -0.201 0.056 -2.846 -4.302 -0.126 -0.552 RESID 63 (K): 2.863 -0.340 -3.377 -2.164 -2.724 -0.154 RESID 64 (E): -3.935 -1.483 -2.995 -0.148 -7.453 0.856 RESID 65 (S): 0.224 0.149 -4.750 -1.934 -1.726 -0.075 RESID 66 (T): -0.222 0.114 -3.198 -2.341 -2.372 0.278 RESID 67 (L): 1.330 0.259 -2.664 -2.646 -3.799 -0.011 RESID 68 (H): -3.576 -0.007 -3.514 -2.594 -1.026 -0.265 RESID 69 (L): -4.781 0.177 -2.214 -2.797 -0.993 -0.823 RESID 70 (V): -1.599 ----- ----- -2.979 -2.480 -0.142 RESID 71 (L): -0.623 0.153 -1.570 -2.198 -3.737 -0.289 RESID 72 (R): -1.760 -0.395 -2.365 -2.981 -2.315 0.265 RESID 73 (L): -1.965 -0.157 -0.867 -3.131 -3.870 -0.281 RESID 74 (R): -1.608 -0.534 -1.549 -2.036 -3.952 -0.144 RESID 75 (G): 0.217 ----- -3.868 -2.181 ----- -0.123 DATA CS_STAT_INFO N RMS: 4.056 ppm Count: 69 Average Difference: 1.178 +/- 3.910 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 66 Average Difference: 0.052 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 2.776 ppm Count: 67 Average Difference: 2.627 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 3.408 ppm Count: 72 Average Difference: 2.845 +/- 1.889 ppm DATA CS_STAT_INFO CB RMS: 2.949 ppm Count: 67 Average Difference: 2.670 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 69 Average Difference: 0.038 +/- 0.426 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 120.682 2.162 RESID 2 (Q): HA 5.175 5.175 5.214 -0.039 RESID 2 (Q): C 173.044 173.044 173.586 -0.542 RESID 2 (Q): CA 52.349 52.349 54.472 -2.123 RESID 2 (Q): CB 27.798 27.798 32.345 -4.547 RESID 2 (Q): H 8.830 8.830 8.283 0.547 RESID 3 (I): N 115.593 115.593 116.712 -1.119 RESID 3 (I): HA 4.062 4.062 4.374 -0.312 RESID 3 (I): C 169.741 169.741 173.736 -3.995 RESID 3 (I): CA 56.746 56.746 59.578 -2.832 RESID 3 (I): CB 38.972 38.972 40.842 -1.870 RESID 3 (I): H 8.271 8.271 8.377 -0.106 RESID 4 (F): N 118.748 118.748 119.599 -0.851 RESID 4 (F): HA 5.522 5.522 5.017 0.505 RESID 4 (F): C 172.315 172.315 175.130 -2.815 RESID 4 (F): CA 52.589 52.589 56.326 -3.737 RESID 4 (F): CB 38.581 38.581 41.618 -3.037 RESID 4 (F): H 8.567 8.567 8.411 0.156 RESID 5 (V): N 121.330 121.330 122.558 -1.228 RESID 5 (V): HA 4.650 4.650 4.582 0.068 RESID 5 (V): C 172.057 172.057 175.027 -2.970 RESID 5 (V): CA 57.736 57.736 61.644 -3.908 RESID 5 (V): CB 31.447 31.447 33.702 -2.255 RESID 5 (V): H 9.265 9.265 8.690 0.575 RESID 6 (K): N 127.748 127.748 128.881 -1.133 RESID 6 (K): HA 5.198 5.198 4.702 0.496 RESID 6 (K): C 174.397 174.397 176.188 -1.791 RESID 6 (K): CA 51.909 51.909 55.229 -3.320 RESID 6 (K): CB 31.628 31.628 34.380 -2.752 RESID 6 (K): H 8.877 8.877 9.214 -0.337 RESID 7 (T): N 115.238 115.238 115.768 -0.530 RESID 7 (T): HA 4.834 4.834 4.748 0.086 RESID 7 (T): C 174.188 174.188 176.395 -2.207 RESID 7 (T): CA 57.716 57.716 59.525 -1.809 RESID 7 (T): CB 67.853 67.853 71.439 -3.586 RESID 7 (T): H 8.665 8.665 8.031 0.634 RESID 8 (L): N 121.464 121.464 120.703 0.761 RESID 8 (L): HA 4.214 4.214 4.257 -0.043 RESID 8 (L): C 176.092 176.092 178.405 -2.313 RESID 8 (L): CA 54.818 54.818 57.620 -2.802 RESID 8 (L): CB 39.197 39.197 41.047 -1.850 RESID 8 (L): H 9.081 9.081 8.818 0.263 RESID 9 (T): N 105.883 105.883 108.591 -2.708 RESID 9 (T): HA 4.501 4.501 4.372 0.129 RESID 9 (T): C 170.883 170.883 176.013 -5.130 RESID 9 (T): CA 58.697 58.697 61.892 -3.195 RESID 9 (T): CB 66.378 66.378 69.628 -3.250 RESID 9 (T): H 7.576 7.576 7.581 -0.005 RESID 10 (G): N 109.808 109.808 111.115 -1.307 RESID 10 (G): C 171.238 171.238 174.179 -2.941 RESID 10 (G): CA 42.672 42.672 45.589 -2.917 RESID 10 (G): H 7.715 7.715 8.109 -0.394 RESID 11 (K): N 121.909 121.909 122.700 -0.791 RESID 11 (K): HA 4.260 4.260 4.232 0.028 RESID 11 (K): C 173.006 173.006 176.030 -3.024 RESID 11 (K): CA 53.587 53.587 56.214 -2.627 RESID 11 (K): CB 30.713 30.713 32.661 -1.948 RESID 11 (K): H 7.203 7.203 7.459 -0.256 RESID 12 (T): N 120.562 120.562 123.822 -3.260 RESID 12 (T): HA 4.955 4.955 4.738 0.217 RESID 12 (T): C 171.569 171.569 174.512 -2.943 RESID 12 (T): CA 59.745 59.745 63.167 -3.422 RESID 12 (T): CB 67.013 67.013 68.933 -1.920 RESID 12 (T): H 8.569 8.569 8.430 0.139 RESID 13 (I): N 127.751 127.751 128.816 -1.065 RESID 13 (I): HA 4.435 4.435 4.395 0.040 RESID 13 (I): C 172.459 172.459 175.624 -3.165 RESID 13 (I): CA 57.259 57.259 60.283 -3.024 RESID 13 (I): CB 38.142 38.142 38.300 -0.158 RESID 13 (I): H 9.486 9.486 8.954 0.532 RESID 14 (T): N 121.157 121.157 124.006 -2.849 RESID 14 (T): HA 4.881 4.881 4.992 -0.111 RESID 14 (T): C 170.924 170.924 173.962 -3.038 RESID 14 (T): CA 59.218 59.218 61.890 -2.672 RESID 14 (T): CB 66.959 66.959 69.786 -2.827 RESID 14 (T): H 8.677 8.677 8.512 0.165 RESID 15 (L): N 125.263 125.263 125.637 -0.374 RESID 15 (L): CA 50.091 50.091 53.108 -3.018 RESID 15 (L): CB 44.065 44.065 45.752 -1.687 RESID 15 (L): H 8.723 8.723 8.154 0.569 RESID 16 (E): N 123.157 123.157 122.082 1.075 RESID 16 (E): HA 4.829 4.829 4.939 -0.110 RESID 16 (E): C 172.992 172.992 175.624 -2.632 RESID 16 (E): CA 52.148 52.148 55.169 -3.021 RESID 16 (E): CB 26.950 26.950 30.894 -3.944 RESID 16 (E): H 8.063 8.063 8.608 -0.545 RESID 17 (V): N 117.580 117.580 120.510 -2.930 RESID 17 (V): HA 4.607 4.607 4.745 -0.138 RESID 17 (V): C 171.487 171.487 174.776 -3.289 RESID 17 (V): CA 55.770 55.770 59.545 -3.775 RESID 17 (V): CB 33.896 33.896 35.191 -1.295 RESID 17 (V): H 8.771 8.771 8.277 0.494 RESID 18 (E): N 119.693 119.693 123.694 -4.001 RESID 18 (E): CA 50.107 50.107 52.990 -2.883 RESID 18 (E): CB 27.851 27.851 30.810 -2.959 RESID 18 (E): H 8.666 8.666 9.376 -0.710 RESID 19 (P): HA 4.008 4.008 4.072 -0.064 RESID 19 (P): C 172.569 172.569 177.565 -4.996 RESID 19 (P): CA 62.659 62.659 66.079 -3.420 RESID 19 (P): CB 29.100 29.100 31.797 -2.697 RESID 20 (S): N 103.369 103.369 107.669 -4.300 RESID 20 (S): HA 4.276 4.276 4.340 -0.064 RESID 20 (S): C 171.991 171.991 175.190 -3.199 RESID 20 (S): CA 54.766 54.766 58.990 -4.224 RESID 20 (S): CB 60.697 60.697 62.109 -1.412 RESID 20 (S): H 6.980 6.980 8.186 -1.206 RESID 21 (D): N 123.727 123.727 124.438 -0.711 RESID 21 (D): HA 4.615 4.615 4.760 -0.145 RESID 21 (D): C 173.377 173.377 175.309 -1.932 RESID 21 (D): CA 52.928 52.928 53.780 -0.852 RESID 21 (D): CB 38.218 38.218 38.948 -0.730 RESID 21 (D): H 7.939 7.939 8.464 -0.525 RESID 22 (T): N 108.327 108.327 111.102 -2.775 RESID 22 (T): HA 4.765 4.765 4.164 0.601 RESID 22 (T): C 173.864 173.864 176.649 -2.785 RESID 22 (T): CA 57.170 57.170 61.952 -4.782 RESID 22 (T): CB 68.745 68.745 70.501 -1.756 RESID 22 (T): H 7.838 7.838 7.523 0.315 RESID 23 (I): N 121.289 121.289 124.344 -3.055 RESID 23 (I): CA 59.605 59.605 63.974 -4.369 RESID 23 (I): CB 32.098 32.098 35.654 -3.555 RESID 23 (I): H 8.377 8.377 8.666 -0.289 RESID 24 (E): HA 3.778 3.778 3.881 -0.103 RESID 24 (E): C 176.287 176.287 178.817 -2.530 RESID 24 (E): CA 57.922 57.922 59.708 -1.786 RESID 24 (E): CB 25.951 25.951 29.470 -3.519 RESID 25 (N): N 121.354 121.354 117.898 3.456 RESID 25 (N): HA 4.294 4.294 4.529 -0.235 RESID 25 (N): C 175.381 175.381 177.544 -2.163 RESID 25 (N): CA 53.288 53.288 56.086 -2.798 RESID 25 (N): CB 35.772 35.772 38.525 -2.753 RESID 25 (N): H 7.934 7.934 8.545 -0.611 RESID 26 (A): N 123.210 123.210 123.022 0.188 RESID 26 (A): HA 3.814 3.814 3.976 -0.162 RESID 26 (A): C 176.419 176.419 179.347 -2.928 RESID 26 (A): CA 53.148 53.148 55.100 -1.952 RESID 26 (A): CB 13.219 13.219 18.443 -5.224 RESID 26 (A): H 8.082 8.082 8.257 -0.175 RESID 27 (K): N 116.593 116.593 118.150 -1.557 RESID 27 (K): HA 4.458 4.458 3.986 0.472 RESID 27 (K): C 177.725 177.725 178.650 -0.925 RESID 27 (K): CA 56.376 56.376 59.420 -3.044 RESID 27 (K): CB 31.107 31.107 32.301 -1.194 RESID 27 (K): H 8.435 8.435 8.430 0.005 RESID 28 (A): N 124.181 124.181 122.090 2.091 RESID 28 (A): HA 4.060 4.060 4.156 -0.096 RESID 28 (A): C 177.553 177.553 179.482 -1.929 RESID 28 (A): CA 52.586 52.586 54.821 -2.235 RESID 28 (A): CB 14.926 14.926 18.415 -3.489 RESID 28 (A): H 7.994 7.994 7.339 0.655 RESID 29 (K): N 119.797 119.797 119.486 0.311 RESID 29 (K): HA 4.108 4.108 4.002 0.106 RESID 29 (K): C 177.518 177.518 179.202 -1.684 RESID 29 (K): CA 56.973 56.973 59.367 -2.394 RESID 29 (K): CB 30.513 30.513 32.437 -1.923 RESID 29 (K): H 7.772 7.772 7.428 0.344 RESID 30 (I): N 121.733 121.733 119.658 2.075 RESID 30 (I): C 175.418 175.418 177.255 -1.837 RESID 30 (I): CA 63.402 63.402 64.841 -1.439 RESID 30 (I): CB 34.176 34.176 38.095 -3.919 RESID 30 (I): H 8.116 8.116 7.694 0.422 RESID 31 (Q): N 123.502 123.502 121.259 2.243 RESID 31 (Q): HA 3.717 3.717 4.034 -0.317 RESID 31 (Q): C 176.105 176.105 178.315 -2.210 RESID 31 (Q): CA 57.280 57.280 59.371 -2.091 RESID 31 (Q): CB 24.923 24.923 28.366 -3.443 RESID 31 (Q): H 8.470 8.470 7.977 0.493 RESID 32 (D): N 119.845 119.845 117.961 1.884 RESID 32 (D): HA 4.240 4.240 4.472 -0.232 RESID 32 (D): C 174.580 174.580 177.365 -2.785 RESID 32 (D): CA 54.645 54.645 56.386 -1.741 RESID 32 (D): CB 38.278 38.278 40.802 -2.524 RESID 32 (D): H 7.968 7.968 7.958 0.010 RESID 33 (K): N 115.538 115.538 118.070 -2.532 RESID 33 (K): HA 4.221 4.221 4.419 -0.198 RESID 33 (K): C 175.061 175.061 177.924 -2.863 RESID 33 (K): CA 55.646 55.646 57.729 -2.083 RESID 33 (K): CB 31.375 31.375 33.998 -2.623 RESID 33 (K): H 7.317 7.317 7.579 -0.262 RESID 34 (E): N 114.381 114.381 115.800 -1.419 RESID 34 (E): HA 4.478 4.478 4.428 0.051 RESID 34 (E): C 175.201 175.201 177.235 -2.034 RESID 34 (E): CA 52.647 52.647 56.521 -3.874 RESID 34 (E): CB 30.534 30.534 32.061 -1.527 RESID 34 (E): H 8.641 8.641 8.528 0.113 RESID 35 (G): N 108.886 108.886 109.004 -0.118 RESID 35 (G): C 170.752 170.752 174.071 -3.319 RESID 35 (G): CA 43.318 43.318 45.728 -2.410 RESID 35 (G): H 8.485 8.485 8.391 0.094 RESID 36 (I): N 117.194 117.194 120.801 -3.607 RESID 36 (I): H 7.001 7.001 7.462 -0.461 RESID 38 (P): C 175.477 175.477 178.672 -3.195 RESID 38 (P): CA 48.557 48.557 65.709 -17.152 RESID 38 (P): CB 30.070 30.070 31.691 -1.621 RESID 39 (D): N 113.577 113.577 115.935 -2.358 RESID 39 (D): HA 4.322 4.322 4.453 -0.131 RESID 39 (D): C 174.305 174.305 176.922 -2.617 RESID 39 (D): CA 53.112 53.112 56.630 -3.518 RESID 39 (D): CB 37.063 37.063 40.503 -3.440 RESID 39 (D): H 8.464 8.464 8.516 -0.052 RESID 40 (Q): N 116.928 116.928 115.317 1.611 RESID 40 (Q): HA 4.362 4.362 4.589 -0.227 RESID 40 (Q): C 172.581 172.581 174.719 -2.138 RESID 40 (Q): CA 52.949 52.949 54.934 -1.984 RESID 40 (Q): CB 27.400 27.400 30.216 -2.816 RESID 40 (Q): H 7.760 7.760 8.190 -0.430 RESID 41 (Q): N 118.031 118.031 119.077 -1.046 RESID 41 (Q): HA 4.126 4.126 4.557 -0.431 RESID 41 (Q): C 173.403 173.403 175.065 -1.662 RESID 41 (Q): CA 53.876 53.876 55.310 -1.434 RESID 41 (Q): CB 28.849 28.849 30.930 -2.081 RESID 41 (Q): H 7.408 7.408 7.466 -0.058 RESID 42 (R): N 123.035 123.035 125.184 -2.149 RESID 42 (R): HA 4.394 4.394 4.703 -0.309 RESID 42 (R): C 171.201 171.201 173.896 -2.695 RESID 42 (R): CA 52.379 52.379 55.022 -2.643 RESID 42 (R): CB 28.878 28.878 33.375 -4.497 RESID 42 (R): H 8.457 8.457 8.842 -0.385 RESID 43 (L): N 124.333 124.333 127.084 -2.751 RESID 43 (L): HA 5.251 5.251 5.161 0.090 RESID 43 (L): C 172.511 172.511 175.585 -3.074 RESID 43 (L): CA 50.339 50.339 54.418 -4.079 RESID 43 (L): CB 42.987 42.987 43.583 -0.596 RESID 43 (L): H 8.712 8.712 8.794 -0.082 RESID 44 (I): N 122.410 122.410 123.289 -0.879 RESID 44 (I): HA 4.846 4.846 4.774 0.072 RESID 44 (I): C 173.062 173.062 174.149 -1.087 RESID 44 (I): CA 56.299 56.299 59.953 -3.654 RESID 44 (I): CB 38.425 38.425 41.483 -3.058 RESID 44 (I): H 9.027 9.027 9.107 -0.080 RESID 45 (F): N 125.022 125.022 126.356 -1.334 RESID 45 (F): HA 5.107 5.107 5.067 0.040 RESID 45 (F): C 171.853 171.853 174.446 -2.593 RESID 45 (F): CA 53.721 53.721 57.150 -3.429 RESID 45 (F): CB 40.913 40.913 43.331 -2.418 RESID 45 (F): H 8.760 8.760 8.989 -0.229 RESID 46 (A): N 101.024 101.024 128.594 -27.570 RESID 46 (A): HA 3.629 3.629 3.585 0.044 RESID 46 (A): C 174.575 174.575 177.662 -3.087 RESID 46 (A): CA 49.710 49.710 52.660 -2.950 RESID 46 (A): CB 13.728 13.728 17.083 -3.355 RESID 46 (A): H 8.924 8.924 8.230 0.694 RESID 47 (G): N 102.622 102.622 103.311 -0.689 RESID 47 (G): C 171.009 171.009 174.655 -3.646 RESID 47 (G): CA 42.643 42.643 45.426 -2.783 RESID 47 (G): H 8.091 8.091 8.375 -0.284 RESID 48 (K): N 121.881 121.881 121.450 0.431 RESID 48 (K): HA 4.516 4.516 4.550 -0.034 RESID 48 (K): C 171.863 171.863 175.202 -3.339 RESID 48 (K): CA 51.860 51.860 55.173 -3.313 RESID 48 (K): CB 31.726 31.726 34.553 -2.827 RESID 48 (K): H 7.889 7.889 7.726 0.163 RESID 49 (Q): N 122.956 122.956 123.641 -0.685 RESID 49 (Q): HA 4.423 4.423 4.369 0.054 RESID 49 (Q): C 172.842 172.842 175.560 -2.718 RESID 49 (Q): CA 53.182 53.182 55.721 -2.539 RESID 49 (Q): CB 26.317 26.317 29.664 -3.347 RESID 49 (Q): H 8.568 8.568 8.608 -0.040 RESID 50 (L): N 125.688 125.688 128.832 -3.144 RESID 50 (L): HA 3.936 3.936 4.314 -0.378 RESID 50 (L): C 173.898 173.898 176.997 -3.099 RESID 50 (L): CA 51.622 51.622 54.313 -2.691 RESID 50 (L): CB 38.560 38.560 41.831 -3.271 RESID 50 (L): H 8.469 8.469 8.069 0.400 RESID 51 (E): N 123.295 123.295 124.058 -0.763 RESID 51 (E): HA 4.390 4.390 4.517 -0.127 RESID 51 (E): C 172.755 172.755 175.786 -3.031 RESID 51 (E): CA 53.291 53.291 55.305 -2.014 RESID 51 (E): CB 29.077 29.077 31.799 -2.722 RESID 51 (E): H 8.300 8.300 8.445 -0.145 RESID 52 (D): N 120.648 120.648 121.656 -1.008 RESID 52 (D): HA 3.967 3.967 4.513 -0.546 RESID 52 (D): CA 53.788 53.788 54.693 -0.905 RESID 52 (D): CB 38.031 38.031 40.112 -2.081 RESID 52 (D): H 8.102 8.102 8.569 -0.467 RESID 53 (G): C 172.142 172.142 174.372 -2.230 RESID 53 (G): CA 42.457 42.457 45.071 -2.614 RESID 54 (R): N 119.409 119.409 122.865 -3.456 RESID 54 (R): HA 4.609 4.609 4.584 0.025 RESID 54 (R): C 172.600 172.600 176.079 -3.479 RESID 54 (R): CA 51.728 51.728 54.490 -2.762 RESID 54 (R): CB 29.778 29.778 30.388 -0.610 RESID 54 (R): H 7.377 7.377 7.791 -0.414 RESID 55 (T): N 108.818 108.818 110.862 -2.044 RESID 55 (T): HA 5.100 5.100 4.880 0.220 RESID 55 (T): C 173.646 173.646 175.999 -2.353 RESID 55 (T): CA 57.137 57.137 59.785 -2.648 RESID 55 (T): CB 69.392 69.392 71.952 -2.560 RESID 55 (T): H 8.722 8.722 8.842 -0.120 RESID 56 (L): N 118.820 118.820 121.040 -2.220 RESID 56 (L): HA 4.003 4.003 3.999 0.004 RESID 56 (L): C 178.116 178.116 178.647 -0.531 RESID 56 (L): CA 56.212 56.212 58.310 -2.098 RESID 56 (L): CB 37.117 37.117 41.565 -4.448 RESID 56 (L): H 8.274 8.274 8.493 -0.219 RESID 57 (S): N 113.308 113.308 112.424 0.884 RESID 57 (S): HA 4.156 4.156 4.242 -0.086 RESID 57 (S): C 175.496 175.496 176.300 -0.804 RESID 57 (S): CA 58.303 58.303 60.561 -2.258 RESID 57 (S): CB 59.833 59.833 62.359 -2.526 RESID 57 (S): H 8.460 8.460 7.864 0.596 RESID 58 (D): N 124.730 124.730 122.217 2.513 RESID 58 (D): HA 4.213 4.213 4.477 -0.264 RESID 58 (D): C 174.580 174.580 177.513 -2.933 RESID 58 (D): CA 54.680 54.680 56.703 -2.023 RESID 58 (D): CB 37.616 37.616 40.443 -2.827 RESID 58 (D): H 7.870 7.870 7.509 0.361 RESID 59 (Y): N 115.818 115.818 116.736 -0.918 RESID 59 (Y): HA 4.570 4.570 4.462 0.108 RESID 59 (Y): C 171.991 171.991 174.859 -2.868 RESID 59 (Y): CA 55.415 55.415 58.753 -3.338 RESID 59 (Y): CB 37.102 37.102 38.877 -1.775 RESID 59 (Y): H 7.201 7.201 7.740 -0.539 RESID 60 (N): N 115.567 115.567 114.186 1.381 RESID 60 (N): HA 4.272 4.272 4.378 -0.106 RESID 60 (N): C 171.465 171.465 175.175 -3.710 RESID 60 (N): CA 51.490 51.490 54.251 -2.760 RESID 60 (N): CB 34.479 34.479 37.746 -3.267 RESID 60 (N): H 8.111 8.111 7.337 0.774 RESID 61 (I): N 118.803 118.803 119.328 -0.525 RESID 61 (I): HA 3.238 3.238 3.588 -0.350 RESID 61 (I): C 171.644 171.644 175.862 -4.218 RESID 61 (I): CA 59.823 59.823 62.788 -2.965 RESID 61 (I): CB 34.075 34.075 37.948 -3.873 RESID 61 (I): H 7.054 7.054 7.711 -0.657 RESID 62 (Q): N 125.162 125.162 126.546 -1.384 RESID 62 (Q): HA 4.418 4.418 4.393 0.025 RESID 62 (Q): C 172.617 172.617 175.756 -3.139 RESID 62 (Q): CA 50.846 50.846 55.434 -4.588 RESID 62 (Q): CB 29.645 29.645 29.631 0.014 RESID 62 (Q): H 7.590 7.590 7.786 -0.196 RESID 63 (K): N 120.584 120.584 118.069 2.515 RESID 63 (K): HA 3.856 3.856 4.228 -0.372 RESID 63 (K): C 173.326 173.326 176.022 -2.696 RESID 63 (K): CA 55.335 55.335 57.577 -2.242 RESID 63 (K): CB 29.776 29.776 33.054 -3.278 RESID 63 (K): H 8.388 8.388 8.469 -0.081 RESID 64 (E): N 115.246 115.246 117.652 -2.406 RESID 64 (E): HA 3.246 3.246 4.681 -1.435 RESID 64 (E): C 172.458 172.458 176.031 -3.573 RESID 64 (E): CA 55.717 55.717 55.813 -0.096 RESID 64 (E): CB 23.352 23.352 30.744 -7.392 RESID 64 (E): H 9.263 9.263 8.138 1.125 RESID 65 (S): N 115.343 115.343 116.515 -1.172 RESID 65 (S): HA 4.530 4.530 4.498 0.032 RESID 65 (S): C 169.283 169.283 174.287 -5.004 RESID 65 (S): CA 58.417 58.417 59.800 -1.383 RESID 65 (S): CB 62.184 62.184 63.592 -1.407 RESID 65 (S): H 7.749 7.749 7.771 -0.022 RESID 66 (T): N 117.280 117.280 118.525 -1.245 RESID 66 (T): HA 5.187 5.187 5.069 0.118 RESID 66 (T): C 170.924 170.924 174.332 -3.408 RESID 66 (T): CA 59.839 59.839 62.368 -2.529 RESID 66 (T): CB 67.484 67.484 69.730 -2.246 RESID 66 (T): H 8.643 8.643 8.470 0.173 RESID 67 (L): N 128.021 128.021 127.671 0.350 RESID 67 (L): HA 5.001 5.001 4.761 0.240 RESID 67 (L): C 172.619 172.619 175.231 -2.612 RESID 67 (L): CA 51.194 51.194 53.987 -2.793 RESID 67 (L): CB 41.840 41.840 45.516 -3.676 RESID 67 (L): H 9.371 9.371 9.242 0.129 RESID 68 (H): N 118.799 118.799 119.979 -1.180 RESID 68 (H): HA 5.079 5.079 5.152 -0.073 RESID 68 (H): C 170.775 170.775 174.145 -3.370 RESID 68 (H): CA 53.123 53.123 55.260 -2.137 RESID 68 (H): CB 29.299 29.299 31.329 -2.030 RESID 68 (H): H 9.153 9.153 8.839 0.314 RESID 69 (L): N 123.850 123.850 126.812 -2.962 RESID 69 (L): HA 5.103 5.103 5.002 0.101 RESID 69 (L): C 172.631 172.631 174.818 -2.187 RESID 69 (L): CA 51.018 51.018 54.157 -3.139 RESID 69 (L): CB 41.605 41.605 43.517 -1.912 RESID 69 (L): H 8.228 8.228 8.981 -0.753 RESID 70 (V): N 126.798 126.798 127.098 -0.300 RESID 70 (V): CA 57.924 57.924 60.144 -2.220 RESID 70 (V): CB 32.129 32.129 35.151 -3.022 RESID 70 (V): H 9.104 9.104 9.317 -0.213 RESID 71 (L): N 123.291 123.291 124.144 -0.853 RESID 71 (L): HA 4.924 4.924 4.909 0.015 RESID 71 (L): C 175.094 175.094 176.513 -1.419 RESID 71 (L): CA 51.286 51.286 53.412 -2.126 RESID 71 (L): CB 40.046 40.046 42.815 -2.769 RESID 71 (L): H 8.092 8.092 8.334 -0.242 RESID 72 (R): N 123.645 123.645 125.747 -2.102 RESID 72 (R): HA 4.187 4.187 4.489 -0.302 RESID 72 (R): C 172.602 172.602 174.528 -1.926 RESID 72 (R): CA 52.984 52.984 55.692 -2.708 RESID 72 (R): CB 28.598 28.598 31.119 -2.521 RESID 72 (R): H 8.530 8.530 8.607 -0.077 RESID 73 (L): N 124.507 124.507 125.908 -1.401 RESID 73 (L): HA 4.298 4.298 4.529 -0.231 RESID 73 (L): C 174.677 174.677 175.178 -0.501 RESID 73 (L): CA 52.180 52.180 55.154 -2.974 RESID 73 (L): CB 39.729 39.729 43.946 -4.217 RESID 73 (L): H 8.293 8.293 8.621 -0.328 RESID 74 (R): N 121.922 121.922 122.924 -1.002 RESID 74 (R): HA 4.213 4.213 4.616 -0.403 RESID 74 (R): C 174.093 174.093 176.282 -2.189 RESID 74 (R): CA 53.793 53.793 55.734 -1.941 RESID 74 (R): CB 27.972 27.972 32.729 -4.757 RESID 74 (R): H 8.358 8.358 8.334 0.024 RESID 75 (G): N 111.019 111.019 112.232 -1.213 RESID 75 (G): C 170.901 170.901 175.001 -4.100 RESID 75 (G): CA 42.518 42.518 45.458 -2.940 RESID 75 (G): H 8.413 8.413 8.613 -0.200 N HA C CA CB H RESID 3 (I): -1.119 -0.312 -3.995 -2.832 -1.870 -0.106 RESID 4 (F): -0.851 0.505 -2.815 -3.737 -3.037 0.156 RESID 5 (V): -1.228 0.068 -2.970 -3.908 -2.255 0.575 RESID 6 (K): -1.133 0.496 -1.791 -3.320 -2.752 -0.337 RESID 7 (T): -0.530 0.086 -2.207 -1.809 -3.586 0.634 RESID 8 (L): 0.761 -0.043 -2.313 -2.802 -1.850 0.263 RESID 9 (T): -2.708 0.129 -5.130 -3.195 -3.250 -0.005 RESID 10 (G): -1.307 ----- -2.941 -2.917 ----- -0.394 RESID 11 (K): -0.791 0.028 -3.024 -2.627 -1.948 -0.256 RESID 12 (T): -3.260 0.217 -2.943 -3.422 -1.920 0.139 RESID 13 (I): -1.065 0.040 -3.165 -3.024 -0.158 0.532 RESID 14 (T): -2.849 -0.111 -3.038 -2.672 -2.827 0.165 RESID 15 (L): -0.374 ----- ----- -3.018 -1.687 0.569 RESID 16 (E): 1.075 -0.110 -2.632 -3.021 -3.944 -0.545 RESID 17 (V): -2.930 -0.138 -3.289 -3.775 -1.295 0.494 RESID 18 (E): -4.001 ----- ----- -2.883 -2.959 -0.710 RESID 19 (P): ----- -0.064 -4.996 -3.420 -2.697 ----- RESID 20 (S): -4.300 -0.064 -3.199 -4.224 -1.412 -1.206 RESID 21 (D): -0.711 -0.145 -1.932 -0.852 -0.730 -0.525 RESID 22 (T): -2.775 0.601 -2.785 -4.782 -1.756 0.315 RESID 23 (I): -3.055 ----- ----- -4.369 -3.555 -0.289 RESID 24 (E): ----- -0.103 -2.530 -1.786 -3.519 ----- RESID 25 (N): 3.456 -0.235 -2.163 -2.798 -2.753 -0.611 RESID 26 (A): 0.188 -0.162 -2.928 -1.952 -5.224 -0.175 RESID 27 (K): -1.557 0.472 -0.925 -3.044 -1.194 0.005 RESID 28 (A): 2.091 -0.096 -1.929 -2.235 -3.489 0.655 RESID 29 (K): 0.311 0.106 -1.684 -2.394 -1.923 0.344 RESID 30 (I): 2.075 ----- -1.837 -1.439 -3.919 0.422 RESID 31 (Q): 2.243 -0.317 -2.210 -2.091 -3.443 0.493 RESID 32 (D): 1.884 -0.232 -2.785 -1.741 -2.524 0.010 RESID 33 (K): -2.532 -0.198 -2.863 -2.083 -2.623 -0.262 RESID 34 (E): -1.419 0.051 -2.034 -3.874 -1.527 0.113 RESID 35 (G): -0.118 ----- -3.319 -2.410 ----- 0.094 RESID 36 (I): -3.607 ----- ----- ----- ----- -0.461 RESID 38 (P): ----- ----- -3.195 -17.152 -1.621 ----- RESID 39 (D): -2.358 -0.131 -2.617 -3.518 -3.440 -0.052 RESID 40 (Q): 1.611 -0.227 -2.138 -1.984 -2.816 -0.430 RESID 41 (Q): -1.046 -0.431 -1.662 -1.434 -2.081 -0.058 RESID 42 (R): -2.149 -0.309 -2.695 -2.643 -4.497 -0.385 RESID 43 (L): -2.751 0.090 -3.074 -4.079 -0.596 -0.082 RESID 44 (I): -0.879 0.072 -1.087 -3.654 -3.058 -0.080 RESID 45 (F): -1.334 0.040 -2.593 -3.429 -2.418 -0.229 RESID 46 (A): -27.570 0.044 -3.087 -2.950 -3.355 0.694 RESID 47 (G): -0.689 ----- -3.646 -2.783 ----- -0.284 RESID 48 (K): 0.431 -0.034 -3.339 -3.313 -2.827 0.163 RESID 49 (Q): -0.685 0.054 -2.718 -2.539 -3.347 -0.040 RESID 50 (L): -3.144 -0.378 -3.099 -2.691 -3.271 0.400 RESID 51 (E): -0.763 -0.127 -3.031 -2.014 -2.722 -0.145 RESID 52 (D): -1.008 -0.546 ----- -0.905 -2.081 -0.467 RESID 53 (G): ----- ----- -2.230 -2.614 ----- ----- RESID 54 (R): -3.456 0.025 -3.479 -2.762 -0.610 -0.414 RESID 55 (T): -2.044 0.220 -2.353 -2.648 -2.560 -0.120 RESID 56 (L): -2.220 0.004 -0.531 -2.098 -4.448 -0.219 RESID 57 (S): 0.884 -0.086 -0.804 -2.258 -2.526 0.596 RESID 58 (D): 2.513 -0.264 -2.933 -2.023 -2.827 0.361 RESID 59 (Y): -0.918 0.108 -2.868 -3.338 -1.775 -0.539 RESID 60 (N): 1.381 -0.106 -3.710 -2.760 -3.267 0.774 RESID 61 (I): -0.525 -0.350 -4.218 -2.965 -3.873 -0.657 RESID 62 (Q): -1.384 0.025 -3.139 -4.588 0.014 -0.196 RESID 63 (K): 2.515 -0.372 -2.696 -2.242 -3.278 -0.081 RESID 64 (E): -2.406 -1.435 -3.573 -0.096 -7.392 1.125 RESID 65 (S): -1.172 0.032 -5.004 -1.383 -1.407 -0.022 RESID 66 (T): -1.245 0.118 -3.408 -2.529 -2.246 0.173 RESID 67 (L): 0.350 0.240 -2.612 -2.793 -3.676 0.129 RESID 68 (H): -1.180 -0.073 -3.370 -2.137 -2.030 0.314 RESID 69 (L): -2.962 0.101 -2.187 -3.139 -1.912 -0.753 RESID 70 (V): -0.300 ----- ----- -2.220 -3.022 -0.213 RESID 71 (L): -0.853 0.015 -1.419 -2.126 -2.769 -0.242 RESID 72 (R): -2.102 -0.302 -1.926 -2.708 -2.521 -0.077 RESID 73 (L): -1.401 -0.231 -0.501 -2.974 -4.217 -0.328 RESID 74 (R): -1.002 -0.403 -2.189 -1.941 -4.757 0.024 RESID 75 (G): -1.213 ----- -4.100 -2.940 ----- -0.200 DATA CS_STAT_INFO N RMS: 3.844 ppm Count: 69 Average Difference: 1.291 +/- 3.648 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 66 Average Difference: 0.042 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 2.859 ppm Count: 67 Average Difference: 2.689 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 3.465 ppm Count: 72 Average Difference: 2.902 +/- 1.907 ppm DATA CS_STAT_INFO CB RMS: 2.974 ppm Count: 67 Average Difference: 2.707 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 69 Average Difference: 0.013 +/- 0.428 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 117.066 5.778 RESID 2 (Q): HA 5.175 5.175 4.957 0.218 RESID 2 (Q): C 173.044 173.044 173.416 -0.372 RESID 2 (Q): CA 52.349 52.349 55.147 -2.798 RESID 2 (Q): CB 27.798 27.798 32.192 -4.394 RESID 2 (Q): H 8.830 8.830 8.277 0.553 RESID 3 (I): N 115.593 115.593 114.831 0.762 RESID 3 (I): HA 4.062 4.062 4.392 -0.330 RESID 3 (I): C 169.741 169.741 173.804 -4.063 RESID 3 (I): CA 56.746 56.746 59.592 -2.846 RESID 3 (I): CB 38.972 38.972 40.662 -1.690 RESID 3 (I): H 8.271 8.271 8.254 0.017 RESID 4 (F): N 118.748 118.748 118.113 0.635 RESID 4 (F): HA 5.522 5.522 5.135 0.388 RESID 4 (F): C 172.315 172.315 174.974 -2.659 RESID 4 (F): CA 52.589 52.589 56.416 -3.827 RESID 4 (F): CB 38.581 38.581 42.273 -3.692 RESID 4 (F): H 8.567 8.567 8.675 -0.108 RESID 5 (V): N 121.330 121.330 123.160 -1.830 RESID 5 (V): HA 4.650 4.650 4.760 -0.110 RESID 5 (V): C 172.057 172.057 174.856 -2.799 RESID 5 (V): CA 57.736 57.736 61.444 -3.708 RESID 5 (V): CB 31.447 31.447 34.148 -2.701 RESID 5 (V): H 9.265 9.265 8.895 0.370 RESID 6 (K): N 127.748 127.748 128.494 -0.746 RESID 6 (K): HA 5.198 5.198 5.290 -0.092 RESID 6 (K): C 174.397 174.397 176.492 -2.095 RESID 6 (K): CA 51.909 51.909 54.829 -2.920 RESID 6 (K): CB 31.628 31.628 34.729 -3.101 RESID 6 (K): H 8.877 8.877 9.259 -0.382 RESID 7 (T): N 115.238 115.238 114.424 0.814 RESID 7 (T): HA 4.834 4.834 5.305 -0.471 RESID 7 (T): C 174.188 174.188 176.717 -2.529 RESID 7 (T): CA 57.716 57.716 59.356 -1.640 RESID 7 (T): CB 67.853 67.853 71.524 -3.671 RESID 7 (T): H 8.665 8.665 8.257 0.408 RESID 8 (L): N 121.464 121.464 120.354 1.110 RESID 8 (L): HA 4.214 4.214 4.313 -0.099 RESID 8 (L): C 176.092 176.092 178.127 -2.035 RESID 8 (L): CA 54.818 54.818 57.088 -2.270 RESID 8 (L): CB 39.197 39.197 41.609 -2.412 RESID 8 (L): H 9.081 9.081 8.939 0.142 RESID 9 (T): N 105.883 105.883 108.706 -2.823 RESID 9 (T): HA 4.501 4.501 4.349 0.152 RESID 9 (T): C 170.883 170.883 175.927 -5.044 RESID 9 (T): CA 58.697 58.697 62.060 -3.363 RESID 9 (T): CB 66.378 66.378 69.918 -3.540 RESID 9 (T): H 7.576 7.576 8.072 -0.496 RESID 10 (G): N 109.808 109.808 110.729 -0.921 RESID 10 (G): C 171.238 171.238 173.545 -2.307 RESID 10 (G): CA 42.672 42.672 44.787 -2.115 RESID 10 (G): H 7.715 7.715 7.719 -0.004 RESID 11 (K): N 121.909 121.909 122.832 -0.923 RESID 11 (K): HA 4.260 4.260 4.275 -0.015 RESID 11 (K): C 173.006 173.006 175.495 -2.489 RESID 11 (K): CA 53.587 53.587 56.597 -3.010 RESID 11 (K): CB 30.713 30.713 33.300 -2.587 RESID 11 (K): H 7.203 7.203 7.540 -0.337 RESID 12 (T): N 120.562 120.562 121.731 -1.169 RESID 12 (T): HA 4.955 4.955 5.024 -0.069 RESID 12 (T): C 171.569 171.569 174.454 -2.885 RESID 12 (T): CA 59.745 59.745 62.035 -2.290 RESID 12 (T): CB 67.013 67.013 69.193 -2.180 RESID 12 (T): H 8.569 8.569 8.427 0.142 RESID 13 (I): N 127.751 127.751 128.460 -0.709 RESID 13 (I): HA 4.435 4.435 4.387 0.048 RESID 13 (I): C 172.459 172.459 175.572 -3.113 RESID 13 (I): CA 57.259 57.259 60.423 -3.164 RESID 13 (I): CB 38.142 38.142 38.293 -0.151 RESID 13 (I): H 9.486 9.486 9.066 0.420 RESID 14 (T): N 121.157 121.157 124.343 -3.186 RESID 14 (T): HA 4.881 4.881 5.014 -0.133 RESID 14 (T): C 170.924 170.924 173.930 -3.006 RESID 14 (T): CA 59.218 59.218 61.697 -2.479 RESID 14 (T): CB 66.959 66.959 69.532 -2.573 RESID 14 (T): H 8.677 8.677 8.422 0.255 RESID 15 (L): N 125.263 125.263 124.060 1.203 RESID 15 (L): CA 50.091 50.091 53.038 -2.947 RESID 15 (L): CB 44.065 44.065 46.070 -2.005 RESID 15 (L): H 8.723 8.723 7.974 0.749 RESID 16 (E): N 123.157 123.157 120.702 2.455 RESID 16 (E): HA 4.829 4.829 4.737 0.092 RESID 16 (E): C 172.992 172.992 175.323 -2.331 RESID 16 (E): CA 52.148 52.148 55.196 -3.048 RESID 16 (E): CB 26.950 26.950 30.428 -3.478 RESID 16 (E): H 8.063 8.063 8.528 -0.465 RESID 17 (V): N 117.580 117.580 118.321 -0.741 RESID 17 (V): HA 4.607 4.607 4.640 -0.033 RESID 17 (V): C 171.487 171.487 174.862 -3.375 RESID 17 (V): CA 55.770 55.770 59.749 -3.979 RESID 17 (V): CB 33.896 33.896 35.568 -1.671 RESID 17 (V): H 8.771 8.771 8.216 0.555 RESID 18 (E): N 119.693 119.693 121.321 -1.628 RESID 18 (E): CA 50.107 50.107 52.980 -2.873 RESID 18 (E): CB 27.851 27.851 29.155 -1.304 RESID 18 (E): H 8.666 8.666 8.958 -0.292 RESID 19 (P): HA 4.008 4.008 4.442 -0.434 RESID 19 (P): C 172.569 172.569 176.191 -3.622 RESID 19 (P): CA 62.659 62.659 64.344 -1.685 RESID 19 (P): CB 29.100 29.100 31.613 -2.513 RESID 20 (S): N 103.369 103.369 109.271 -5.902 RESID 20 (S): HA 4.276 4.276 4.557 -0.281 RESID 20 (S): C 171.991 171.991 174.891 -2.900 RESID 20 (S): CA 54.766 54.766 57.647 -2.881 RESID 20 (S): CB 60.697 60.697 63.611 -2.914 RESID 20 (S): H 6.980 6.980 7.886 -0.906 RESID 21 (D): N 123.727 123.727 125.155 -1.428 RESID 21 (D): HA 4.615 4.615 4.712 -0.097 RESID 21 (D): C 173.377 173.377 175.527 -2.150 RESID 21 (D): CA 52.928 52.928 54.201 -1.273 RESID 21 (D): CB 38.218 38.218 39.048 -0.830 RESID 21 (D): H 7.939 7.939 7.677 0.262 RESID 22 (T): N 108.327 108.327 111.000 -2.673 RESID 22 (T): HA 4.765 4.765 4.134 0.631 RESID 22 (T): C 173.864 173.864 176.333 -2.469 RESID 22 (T): CA 57.170 57.170 61.819 -4.649 RESID 22 (T): CB 68.745 68.745 70.506 -1.761 RESID 22 (T): H 7.838 7.838 7.585 0.253 RESID 23 (I): N 121.289 121.289 123.768 -2.479 RESID 23 (I): CA 59.605 59.605 64.008 -4.404 RESID 23 (I): CB 32.098 32.098 35.688 -3.590 RESID 23 (I): H 8.377 8.377 8.665 -0.288 RESID 24 (E): HA 3.778 3.778 3.878 -0.100 RESID 24 (E): C 176.287 176.287 178.821 -2.534 RESID 24 (E): CA 57.922 57.922 59.883 -1.961 RESID 24 (E): CB 25.951 25.951 29.502 -3.551 RESID 25 (N): N 121.354 121.354 117.671 3.683 RESID 25 (N): HA 4.294 4.294 4.497 -0.203 RESID 25 (N): C 175.381 175.381 177.578 -2.197 RESID 25 (N): CA 53.288 53.288 55.868 -2.580 RESID 25 (N): CB 35.772 35.772 38.555 -2.783 RESID 25 (N): H 7.934 7.934 8.645 -0.711 RESID 26 (A): N 123.210 123.210 123.918 -0.708 RESID 26 (A): HA 3.814 3.814 3.982 -0.168 RESID 26 (A): C 176.419 176.419 179.323 -2.904 RESID 26 (A): CA 53.148 53.148 55.133 -1.985 RESID 26 (A): CB 13.219 13.219 18.354 -5.135 RESID 26 (A): H 8.082 8.082 8.316 -0.234 RESID 27 (K): N 116.593 116.593 118.676 -2.083 RESID 27 (K): HA 4.458 4.458 4.104 0.354 RESID 27 (K): C 177.725 177.725 178.813 -1.088 RESID 27 (K): CA 56.376 56.376 59.755 -3.379 RESID 27 (K): CB 31.107 31.107 32.447 -1.340 RESID 27 (K): H 8.435 8.435 8.364 0.071 RESID 28 (A): N 124.181 124.181 121.715 2.466 RESID 28 (A): HA 4.060 4.060 4.038 0.022 RESID 28 (A): C 177.553 177.553 179.530 -1.977 RESID 28 (A): CA 52.586 52.586 55.172 -2.586 RESID 28 (A): CB 14.926 14.926 18.238 -3.312 RESID 28 (A): H 7.994 7.994 7.535 0.459 RESID 29 (K): N 119.797 119.797 119.295 0.502 RESID 29 (K): HA 4.108 4.108 3.982 0.126 RESID 29 (K): C 177.518 177.518 179.261 -1.743 RESID 29 (K): CA 56.973 56.973 59.410 -2.437 RESID 29 (K): CB 30.513 30.513 32.435 -1.923 RESID 29 (K): H 7.772 7.772 7.651 0.121 RESID 30 (I): N 121.733 121.733 120.089 1.644 RESID 30 (I): C 175.418 175.418 177.425 -2.007 RESID 30 (I): CA 63.402 63.402 65.025 -1.623 RESID 30 (I): CB 34.176 34.176 38.017 -3.841 RESID 30 (I): H 8.116 8.116 7.932 0.184 RESID 31 (Q): N 123.502 123.502 121.577 1.925 RESID 31 (Q): HA 3.717 3.717 4.071 -0.354 RESID 31 (Q): C 176.105 176.105 178.552 -2.447 RESID 31 (Q): CA 57.280 57.280 59.376 -2.096 RESID 31 (Q): CB 24.923 24.923 28.117 -3.195 RESID 31 (Q): H 8.470 8.470 8.108 0.362 RESID 32 (D): N 119.845 119.845 118.115 1.730 RESID 32 (D): HA 4.240 4.240 4.486 -0.246 RESID 32 (D): C 174.580 174.580 177.549 -2.969 RESID 32 (D): CA 54.645 54.645 56.510 -1.865 RESID 32 (D): CB 38.278 38.278 40.818 -2.540 RESID 32 (D): H 7.968 7.968 7.938 0.030 RESID 33 (K): N 115.538 115.538 118.629 -3.091 RESID 33 (K): HA 4.221 4.221 4.296 -0.075 RESID 33 (K): C 175.061 175.061 177.972 -2.911 RESID 33 (K): CA 55.646 55.646 57.945 -2.299 RESID 33 (K): CB 31.375 31.375 33.674 -2.299 RESID 33 (K): H 7.317 7.317 7.511 -0.194 RESID 34 (E): N 114.381 114.381 115.823 -1.442 RESID 34 (E): HA 4.478 4.478 4.440 0.038 RESID 34 (E): C 175.201 175.201 177.494 -2.293 RESID 34 (E): CA 52.647 52.647 56.326 -3.679 RESID 34 (E): CB 30.534 30.534 30.638 -0.104 RESID 34 (E): H 8.641 8.641 8.448 0.193 RESID 35 (G): N 108.886 108.886 108.887 -0.001 RESID 35 (G): C 170.752 170.752 174.319 -3.567 RESID 35 (G): CA 43.318 43.318 45.909 -2.591 RESID 35 (G): H 8.485 8.485 8.438 0.047 RESID 36 (I): N 117.194 117.194 122.217 -5.023 RESID 36 (I): H 7.001 7.001 7.509 -0.508 RESID 38 (P): C 175.477 175.477 177.720 -2.243 RESID 38 (P): CA 48.557 48.557 64.890 -16.333 RESID 38 (P): CB 30.070 30.070 32.334 -2.264 RESID 39 (D): N 113.577 113.577 117.911 -4.334 RESID 39 (D): HA 4.322 4.322 4.484 -0.162 RESID 39 (D): C 174.305 174.305 176.810 -2.505 RESID 39 (D): CA 53.112 53.112 56.287 -3.175 RESID 39 (D): CB 37.063 37.063 40.529 -3.466 RESID 39 (D): H 8.464 8.464 8.427 0.037 RESID 40 (Q): N 116.928 116.928 115.841 1.087 RESID 40 (Q): HA 4.362 4.362 4.344 0.018 RESID 40 (Q): C 172.581 172.581 175.373 -2.792 RESID 40 (Q): CA 52.949 52.949 55.732 -2.783 RESID 40 (Q): CB 27.400 27.400 28.735 -1.335 RESID 40 (Q): H 7.760 7.760 8.138 -0.378 RESID 41 (Q): N 118.031 118.031 119.015 -0.984 RESID 41 (Q): HA 4.126 4.126 4.429 -0.303 RESID 41 (Q): C 173.403 173.403 175.314 -1.911 RESID 41 (Q): CA 53.876 53.876 55.550 -1.674 RESID 41 (Q): CB 28.849 28.849 30.510 -1.661 RESID 41 (Q): H 7.408 7.408 7.249 0.159 RESID 42 (R): N 123.035 123.035 124.075 -1.040 RESID 42 (R): HA 4.394 4.394 4.659 -0.265 RESID 42 (R): C 171.201 171.201 173.996 -2.795 RESID 42 (R): CA 52.379 52.379 54.898 -2.519 RESID 42 (R): CB 28.878 28.878 33.351 -4.473 RESID 42 (R): H 8.457 8.457 8.629 -0.172 RESID 43 (L): N 124.333 124.333 126.441 -2.108 RESID 43 (L): HA 5.251 5.251 5.322 -0.071 RESID 43 (L): C 172.511 172.511 175.653 -3.142 RESID 43 (L): CA 50.339 50.339 53.831 -3.493 RESID 43 (L): CB 42.987 42.987 44.578 -1.591 RESID 43 (L): H 8.712 8.712 8.765 -0.053 RESID 44 (I): N 122.410 122.410 120.672 1.738 RESID 44 (I): HA 4.846 4.846 5.002 -0.156 RESID 44 (I): C 173.062 173.062 174.099 -1.037 RESID 44 (I): CA 56.299 56.299 59.986 -3.688 RESID 44 (I): CB 38.425 38.425 41.906 -3.481 RESID 44 (I): H 9.027 9.027 8.916 0.111 RESID 45 (F): N 125.022 125.022 125.096 -0.074 RESID 45 (F): HA 5.107 5.107 5.129 -0.022 RESID 45 (F): C 171.853 171.853 174.439 -2.586 RESID 45 (F): CA 53.721 53.721 57.450 -3.729 RESID 45 (F): CB 40.913 40.913 42.694 -1.781 RESID 45 (F): H 8.760 8.760 8.986 -0.226 RESID 46 (A): N 101.024 101.024 129.864 -28.840 RESID 46 (A): HA 3.629 3.629 3.656 -0.027 RESID 46 (A): C 174.575 174.575 177.428 -2.853 RESID 46 (A): CA 49.710 49.710 52.520 -2.810 RESID 46 (A): CB 13.728 13.728 16.858 -3.130 RESID 46 (A): H 8.924 8.924 8.573 0.351 RESID 47 (G): N 102.622 102.622 103.100 -0.478 RESID 47 (G): C 171.009 171.009 174.157 -3.148 RESID 47 (G): CA 42.643 42.643 44.864 -2.221 RESID 47 (G): H 8.091 8.091 8.452 -0.361 RESID 48 (K): N 121.881 121.881 121.939 -0.058 RESID 48 (K): HA 4.516 4.516 4.521 -0.005 RESID 48 (K): C 171.863 171.863 175.253 -3.390 RESID 48 (K): CA 51.860 51.860 55.162 -3.302 RESID 48 (K): CB 31.726 31.726 34.248 -2.522 RESID 48 (K): H 7.889 7.889 7.513 0.376 RESID 49 (Q): N 122.956 122.956 125.643 -2.687 RESID 49 (Q): HA 4.423 4.423 4.407 0.016 RESID 49 (Q): C 172.842 172.842 175.291 -2.449 RESID 49 (Q): CA 53.182 53.182 55.694 -2.511 RESID 49 (Q): CB 26.317 26.317 29.847 -3.530 RESID 49 (Q): H 8.568 8.568 8.693 -0.125 RESID 50 (L): N 125.688 125.688 128.355 -2.667 RESID 50 (L): HA 3.936 3.936 4.547 -0.611 RESID 50 (L): C 173.898 173.898 176.686 -2.788 RESID 50 (L): CA 51.622 51.622 53.928 -2.306 RESID 50 (L): CB 38.560 38.560 41.987 -3.427 RESID 50 (L): H 8.469 8.469 8.168 0.301 RESID 51 (E): N 123.295 123.295 123.271 0.024 RESID 51 (E): HA 4.390 4.390 4.452 -0.062 RESID 51 (E): C 172.755 172.755 175.611 -2.856 RESID 51 (E): CA 53.291 53.291 55.498 -2.207 RESID 51 (E): CB 29.077 29.077 31.177 -2.100 RESID 51 (E): H 8.300 8.300 8.282 0.018 RESID 52 (D): N 120.648 120.648 122.269 -1.621 RESID 52 (D): HA 3.967 3.967 4.463 -0.496 RESID 52 (D): CA 53.788 53.788 55.042 -1.254 RESID 52 (D): CB 38.031 38.031 40.061 -2.030 RESID 52 (D): H 8.102 8.102 8.581 -0.479 RESID 53 (G): C 172.142 172.142 174.386 -2.244 RESID 53 (G): CA 42.457 42.457 45.030 -2.573 RESID 54 (R): N 119.409 119.409 122.749 -3.340 RESID 54 (R): HA 4.609 4.609 4.612 -0.003 RESID 54 (R): C 172.600 172.600 176.024 -3.424 RESID 54 (R): CA 51.728 51.728 54.123 -2.395 RESID 54 (R): CB 29.778 29.778 30.400 -0.622 RESID 54 (R): H 7.377 7.377 7.828 -0.451 RESID 55 (T): N 108.818 108.818 111.491 -2.673 RESID 55 (T): HA 5.100 5.100 4.685 0.415 RESID 55 (T): C 173.646 173.646 175.774 -2.128 RESID 55 (T): CA 57.137 57.137 59.461 -2.324 RESID 55 (T): CB 69.392 69.392 71.569 -2.177 RESID 55 (T): H 8.722 8.722 8.629 0.093 RESID 56 (L): N 118.820 118.820 120.940 -2.120 RESID 56 (L): HA 4.003 4.003 4.024 -0.021 RESID 56 (L): C 178.116 178.116 178.421 -0.305 RESID 56 (L): CA 56.212 56.212 58.306 -2.095 RESID 56 (L): CB 37.117 37.117 41.429 -4.312 RESID 56 (L): H 8.274 8.274 8.990 -0.716 RESID 57 (S): N 113.308 113.308 113.651 -0.343 RESID 57 (S): HA 4.156 4.156 4.192 -0.036 RESID 57 (S): C 175.496 175.496 177.026 -1.530 RESID 57 (S): CA 58.303 58.303 60.884 -2.581 RESID 57 (S): CB 59.833 59.833 63.028 -3.195 RESID 57 (S): H 8.460 8.460 8.076 0.384 RESID 58 (D): N 124.730 124.730 123.873 0.857 RESID 58 (D): HA 4.213 4.213 4.390 -0.177 RESID 58 (D): C 174.580 174.580 177.546 -2.966 RESID 58 (D): CA 54.680 54.680 56.801 -2.121 RESID 58 (D): CB 37.616 37.616 40.372 -2.756 RESID 58 (D): H 7.870 7.870 7.752 0.118 RESID 59 (Y): N 115.818 115.818 116.405 -0.587 RESID 59 (Y): HA 4.570 4.570 4.517 0.053 RESID 59 (Y): C 171.991 171.991 175.027 -3.036 RESID 59 (Y): CA 55.415 55.415 58.712 -3.297 RESID 59 (Y): CB 37.102 37.102 38.499 -1.397 RESID 59 (Y): H 7.201 7.201 7.751 -0.550 RESID 60 (N): N 115.567 115.567 116.101 -0.534 RESID 60 (N): HA 4.272 4.272 4.422 -0.150 RESID 60 (N): C 171.465 171.465 175.165 -3.700 RESID 60 (N): CA 51.490 51.490 54.314 -2.824 RESID 60 (N): CB 34.479 34.479 37.638 -3.159 RESID 60 (N): H 8.111 8.111 7.687 0.424 RESID 61 (I): N 118.803 118.803 119.870 -1.067 RESID 61 (I): HA 3.238 3.238 3.574 -0.336 RESID 61 (I): C 171.644 171.644 175.138 -3.494 RESID 61 (I): CA 59.823 59.823 62.635 -2.812 RESID 61 (I): CB 34.075 34.075 38.099 -4.024 RESID 61 (I): H 7.054 7.054 7.871 -0.817 RESID 62 (Q): N 125.162 125.162 127.012 -1.850 RESID 62 (Q): HA 4.418 4.418 4.402 0.016 RESID 62 (Q): C 172.617 172.617 175.199 -2.582 RESID 62 (Q): CA 50.846 50.846 55.144 -4.298 RESID 62 (Q): CB 29.645 29.645 29.647 -0.002 RESID 62 (Q): H 7.590 7.590 7.740 -0.150 RESID 63 (K): N 120.584 120.584 116.754 3.830 RESID 63 (K): HA 3.856 3.856 4.248 -0.392 RESID 63 (K): C 173.326 173.326 176.378 -3.052 RESID 63 (K): CA 55.335 55.335 57.723 -2.388 RESID 63 (K): CB 29.776 29.776 32.917 -3.141 RESID 63 (K): H 8.388 8.388 8.481 -0.093 RESID 64 (E): N 115.246 115.246 118.757 -3.511 RESID 64 (E): HA 3.246 3.246 4.839 -1.593 RESID 64 (E): C 172.458 172.458 175.620 -3.162 RESID 64 (E): CA 55.717 55.717 55.822 -0.105 RESID 64 (E): CB 23.352 23.352 31.053 -7.701 RESID 64 (E): H 9.263 9.263 8.451 0.812 RESID 65 (S): N 115.343 115.343 114.958 0.385 RESID 65 (S): HA 4.530 4.530 4.417 0.113 RESID 65 (S): C 169.283 169.283 174.134 -4.851 RESID 65 (S): CA 58.417 58.417 60.143 -1.726 RESID 65 (S): CB 62.184 62.184 63.736 -1.552 RESID 65 (S): H 7.749 7.749 7.989 -0.240 RESID 66 (T): N 117.280 117.280 117.933 -0.653 RESID 66 (T): HA 5.187 5.187 5.055 0.132 RESID 66 (T): C 170.924 170.924 173.952 -3.028 RESID 66 (T): CA 59.839 59.839 61.849 -2.010 RESID 66 (T): CB 67.484 67.484 69.823 -2.340 RESID 66 (T): H 8.643 8.643 8.405 0.238 RESID 67 (L): N 128.021 128.021 128.272 -0.251 RESID 67 (L): HA 5.001 5.001 4.663 0.338 RESID 67 (L): C 172.619 172.619 175.101 -2.482 RESID 67 (L): CA 51.194 51.194 53.782 -2.588 RESID 67 (L): CB 41.840 41.840 45.597 -3.757 RESID 67 (L): H 9.371 9.371 9.245 0.126 RESID 68 (H): N 118.799 118.799 119.947 -1.148 RESID 68 (H): HA 5.079 5.079 5.233 -0.154 RESID 68 (H): C 170.775 170.775 174.412 -3.637 RESID 68 (H): CA 53.123 53.123 55.372 -2.249 RESID 68 (H): CB 29.299 29.299 30.841 -1.542 RESID 68 (H): H 9.153 9.153 8.864 0.289 RESID 69 (L): N 123.850 123.850 127.747 -3.897 RESID 69 (L): HA 5.103 5.103 4.926 0.177 RESID 69 (L): C 172.631 172.631 174.883 -2.252 RESID 69 (L): CA 51.018 51.018 54.109 -3.091 RESID 69 (L): CB 41.605 41.605 42.860 -1.255 RESID 69 (L): H 8.228 8.228 9.147 -0.919 RESID 70 (V): N 126.798 126.798 127.360 -0.562 RESID 70 (V): CA 57.924 57.924 60.661 -2.737 RESID 70 (V): CB 32.129 32.129 34.878 -2.749 RESID 70 (V): H 9.104 9.104 9.261 -0.157 RESID 71 (L): N 123.291 123.291 123.657 -0.366 RESID 71 (L): HA 4.924 4.924 4.623 0.301 RESID 71 (L): C 175.094 175.094 176.415 -1.321 RESID 71 (L): CA 51.286 51.286 53.496 -2.210 RESID 71 (L): CB 40.046 40.046 42.824 -2.778 RESID 71 (L): H 8.092 8.092 8.421 -0.329 RESID 72 (R): N 123.645 123.645 126.177 -2.532 RESID 72 (R): HA 4.187 4.187 4.495 -0.308 RESID 72 (R): C 172.602 172.602 174.707 -2.105 RESID 72 (R): CA 52.984 52.984 55.621 -2.637 RESID 72 (R): CB 28.598 28.598 30.552 -1.954 RESID 72 (R): H 8.530 8.530 8.160 0.370 RESID 73 (L): N 124.507 124.507 126.801 -2.294 RESID 73 (L): HA 4.298 4.298 4.728 -0.430 RESID 73 (L): C 174.677 174.677 176.337 -1.660 RESID 73 (L): CA 52.180 52.180 53.594 -1.414 RESID 73 (L): CB 39.729 39.729 43.660 -3.931 RESID 73 (L): H 8.293 8.293 8.566 -0.273 RESID 74 (R): N 121.922 121.922 122.737 -0.815 RESID 74 (R): HA 4.213 4.213 4.576 -0.363 RESID 74 (R): C 174.093 174.093 177.181 -3.088 RESID 74 (R): CA 53.793 53.793 55.788 -1.996 RESID 74 (R): CB 27.972 27.972 30.691 -2.719 RESID 74 (R): H 8.358 8.358 8.679 -0.321 RESID 75 (G): N 111.019 111.019 109.942 1.077 RESID 75 (G): C 170.901 170.901 174.577 -3.676 RESID 75 (G): CA 42.518 42.518 45.198 -2.680 RESID 75 (G): H 8.413 8.413 8.885 -0.472 N HA C CA CB H RESID 3 (I): 0.762 -0.330 -4.063 -2.846 -1.690 0.017 RESID 4 (F): 0.635 0.388 -2.659 -3.827 -3.692 -0.108 RESID 5 (V): -1.830 -0.110 -2.799 -3.708 -2.701 0.370 RESID 6 (K): -0.746 -0.092 -2.095 -2.920 -3.101 -0.382 RESID 7 (T): 0.814 -0.471 -2.529 -1.640 -3.671 0.408 RESID 8 (L): 1.110 -0.099 -2.035 -2.270 -2.412 0.142 RESID 9 (T): -2.823 0.152 -5.044 -3.363 -3.540 -0.496 RESID 10 (G): -0.921 ----- -2.307 -2.115 ----- -0.004 RESID 11 (K): -0.923 -0.015 -2.489 -3.010 -2.587 -0.337 RESID 12 (T): -1.169 -0.069 -2.885 -2.290 -2.180 0.142 RESID 13 (I): -0.709 0.048 -3.113 -3.164 -0.151 0.420 RESID 14 (T): -3.186 -0.133 -3.006 -2.479 -2.573 0.255 RESID 15 (L): 1.203 ----- ----- -2.947 -2.005 0.749 RESID 16 (E): 2.455 0.092 -2.331 -3.048 -3.478 -0.465 RESID 17 (V): -0.741 -0.033 -3.375 -3.979 -1.671 0.555 RESID 18 (E): -1.628 ----- ----- -2.873 -1.304 -0.292 RESID 19 (P): ----- -0.434 -3.622 -1.685 -2.513 ----- RESID 20 (S): -5.902 -0.281 -2.900 -2.881 -2.914 -0.906 RESID 21 (D): -1.428 -0.097 -2.150 -1.273 -0.830 0.262 RESID 22 (T): -2.673 0.631 -2.469 -4.649 -1.761 0.253 RESID 23 (I): -2.479 ----- ----- -4.404 -3.590 -0.288 RESID 24 (E): ----- -0.100 -2.534 -1.961 -3.551 ----- RESID 25 (N): 3.683 -0.203 -2.197 -2.580 -2.783 -0.711 RESID 26 (A): -0.708 -0.168 -2.904 -1.985 -5.135 -0.234 RESID 27 (K): -2.083 0.354 -1.088 -3.379 -1.340 0.071 RESID 28 (A): 2.466 0.022 -1.977 -2.586 -3.312 0.459 RESID 29 (K): 0.502 0.126 -1.743 -2.437 -1.923 0.121 RESID 30 (I): 1.644 ----- -2.007 -1.623 -3.841 0.184 RESID 31 (Q): 1.925 -0.354 -2.447 -2.096 -3.195 0.362 RESID 32 (D): 1.730 -0.246 -2.969 -1.865 -2.540 0.030 RESID 33 (K): -3.091 -0.075 -2.911 -2.299 -2.299 -0.194 RESID 34 (E): -1.442 0.038 -2.293 -3.679 -0.104 0.193 RESID 35 (G): -0.001 ----- -3.567 -2.591 ----- 0.047 RESID 36 (I): -5.023 ----- ----- ----- ----- -0.508 RESID 38 (P): ----- ----- -2.243 -16.333 -2.264 ----- RESID 39 (D): -4.334 -0.162 -2.505 -3.175 -3.466 0.037 RESID 40 (Q): 1.087 0.018 -2.792 -2.783 -1.335 -0.378 RESID 41 (Q): -0.984 -0.303 -1.911 -1.674 -1.661 0.159 RESID 42 (R): -1.040 -0.265 -2.795 -2.519 -4.473 -0.172 RESID 43 (L): -2.108 -0.071 -3.142 -3.493 -1.591 -0.053 RESID 44 (I): 1.738 -0.156 -1.037 -3.688 -3.481 0.111 RESID 45 (F): -0.074 -0.022 -2.586 -3.729 -1.781 -0.226 RESID 46 (A): -28.840 -0.027 -2.853 -2.810 -3.130 0.351 RESID 47 (G): -0.478 ----- -3.148 -2.221 ----- -0.361 RESID 48 (K): -0.058 -0.005 -3.390 -3.302 -2.522 0.376 RESID 49 (Q): -2.687 0.016 -2.449 -2.511 -3.530 -0.125 RESID 50 (L): -2.667 -0.611 -2.788 -2.306 -3.427 0.301 RESID 51 (E): 0.024 -0.062 -2.856 -2.207 -2.100 0.018 RESID 52 (D): -1.621 -0.496 ----- -1.254 -2.030 -0.479 RESID 53 (G): ----- ----- -2.244 -2.573 ----- ----- RESID 54 (R): -3.340 -0.003 -3.424 -2.395 -0.622 -0.451 RESID 55 (T): -2.673 0.415 -2.128 -2.324 -2.177 0.093 RESID 56 (L): -2.120 -0.021 -0.305 -2.095 -4.312 -0.716 RESID 57 (S): -0.343 -0.036 -1.530 -2.581 -3.195 0.384 RESID 58 (D): 0.857 -0.177 -2.966 -2.121 -2.756 0.118 RESID 59 (Y): -0.587 0.053 -3.036 -3.297 -1.397 -0.550 RESID 60 (N): -0.534 -0.150 -3.700 -2.824 -3.159 0.424 RESID 61 (I): -1.067 -0.336 -3.494 -2.812 -4.024 -0.817 RESID 62 (Q): -1.850 0.016 -2.582 -4.298 -0.002 -0.150 RESID 63 (K): 3.830 -0.392 -3.052 -2.388 -3.141 -0.093 RESID 64 (E): -3.511 -1.593 -3.162 -0.105 -7.701 0.812 RESID 65 (S): 0.385 0.113 -4.851 -1.726 -1.552 -0.240 RESID 66 (T): -0.653 0.132 -3.028 -2.010 -2.340 0.238 RESID 67 (L): -0.251 0.338 -2.482 -2.588 -3.757 0.126 RESID 68 (H): -1.148 -0.154 -3.637 -2.249 -1.542 0.289 RESID 69 (L): -3.897 0.177 -2.252 -3.091 -1.255 -0.919 RESID 70 (V): -0.562 ----- ----- -2.737 -2.749 -0.157 RESID 71 (L): -0.366 0.301 -1.321 -2.210 -2.778 -0.329 RESID 72 (R): -2.532 -0.308 -2.105 -2.637 -1.954 0.370 RESID 73 (L): -2.294 -0.430 -1.660 -1.414 -3.931 -0.273 RESID 74 (R): -0.815 -0.363 -3.088 -1.996 -2.719 -0.321 RESID 75 (G): 1.077 ----- -3.676 -2.680 ----- -0.472 DATA CS_STAT_INFO N RMS: 4.099 ppm Count: 69 Average Difference: 1.148 +/- 3.963 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 66 Average Difference: 0.067 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 2.773 ppm Count: 67 Average Difference: 2.643 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 3.328 ppm Count: 72 Average Difference: 2.811 +/- 1.794 ppm DATA CS_STAT_INFO CB RMS: 2.916 ppm Count: 67 Average Difference: 2.636 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 69 Average Difference: 0.035 +/- 0.389 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 115.820 7.024 RESID 2 (Q): HA 5.175 5.175 4.908 0.267 RESID 2 (Q): C 173.044 173.044 173.315 -0.271 RESID 2 (Q): CA 52.349 52.349 55.310 -2.962 RESID 2 (Q): CB 27.798 27.798 31.928 -4.130 RESID 2 (Q): H 8.830 8.830 8.254 0.576 RESID 3 (I): N 115.593 115.593 114.546 1.047 RESID 3 (I): HA 4.062 4.062 4.365 -0.303 RESID 3 (I): C 169.741 169.741 173.703 -3.962 RESID 3 (I): CA 56.746 56.746 59.374 -2.628 RESID 3 (I): CB 38.972 38.972 40.748 -1.776 RESID 3 (I): H 8.271 8.271 8.358 -0.087 RESID 4 (F): N 118.748 118.748 118.061 0.687 RESID 4 (F): HA 5.522 5.522 5.072 0.450 RESID 4 (F): C 172.315 172.315 174.813 -2.498 RESID 4 (F): CA 52.589 52.589 56.285 -3.696 RESID 4 (F): CB 38.581 38.581 42.242 -3.661 RESID 4 (F): H 8.567 8.567 8.526 0.041 RESID 5 (V): N 121.330 121.330 122.640 -1.310 RESID 5 (V): HA 4.650 4.650 4.714 -0.064 RESID 5 (V): C 172.057 172.057 174.918 -2.861 RESID 5 (V): CA 57.736 57.736 61.390 -3.654 RESID 5 (V): CB 31.447 31.447 33.442 -1.995 RESID 5 (V): H 9.265 9.265 9.027 0.238 RESID 6 (K): N 127.748 127.748 129.134 -1.386 RESID 6 (K): HA 5.198 5.198 5.251 -0.053 RESID 6 (K): C 174.397 174.397 176.314 -1.917 RESID 6 (K): CA 51.909 51.909 55.241 -3.332 RESID 6 (K): CB 31.628 31.628 35.258 -3.630 RESID 6 (K): H 8.877 8.877 9.175 -0.298 RESID 7 (T): N 115.238 115.238 115.823 -0.585 RESID 7 (T): HA 4.834 4.834 5.373 -0.539 RESID 7 (T): C 174.188 174.188 176.462 -2.274 RESID 7 (T): CA 57.716 57.716 59.376 -1.659 RESID 7 (T): CB 67.853 67.853 71.422 -3.569 RESID 7 (T): H 8.665 8.665 8.278 0.387 RESID 8 (L): N 121.464 121.464 120.630 0.834 RESID 8 (L): HA 4.214 4.214 4.293 -0.079 RESID 8 (L): C 176.092 176.092 178.374 -2.282 RESID 8 (L): CA 54.818 54.818 57.273 -2.455 RESID 8 (L): CB 39.197 39.197 41.654 -2.457 RESID 8 (L): H 9.081 9.081 8.798 0.283 RESID 9 (T): N 105.883 105.883 109.290 -3.407 RESID 9 (T): HA 4.501 4.501 4.299 0.202 RESID 9 (T): C 170.883 170.883 176.024 -5.141 RESID 9 (T): CA 58.697 58.697 62.028 -3.331 RESID 9 (T): CB 66.378 66.378 69.439 -3.061 RESID 9 (T): H 7.576 7.576 8.108 -0.532 RESID 10 (G): N 109.808 109.808 111.169 -1.361 RESID 10 (G): C 171.238 171.238 173.776 -2.538 RESID 10 (G): CA 42.672 42.672 45.240 -2.568 RESID 10 (G): H 7.715 7.715 8.047 -0.332 RESID 11 (K): N 121.909 121.909 122.567 -0.658 RESID 11 (K): HA 4.260 4.260 4.299 -0.039 RESID 11 (K): C 173.006 173.006 175.542 -2.536 RESID 11 (K): CA 53.587 53.587 56.443 -2.856 RESID 11 (K): CB 30.713 30.713 33.170 -2.457 RESID 11 (K): H 7.203 7.203 7.504 -0.301 RESID 12 (T): N 120.562 120.562 122.769 -2.207 RESID 12 (T): HA 4.955 4.955 4.950 0.005 RESID 12 (T): C 171.569 171.569 174.398 -2.829 RESID 12 (T): CA 59.745 59.745 62.171 -2.426 RESID 12 (T): CB 67.013 67.013 69.086 -2.073 RESID 12 (T): H 8.569 8.569 8.484 0.085 RESID 13 (I): N 127.751 127.751 128.919 -1.168 RESID 13 (I): HA 4.435 4.435 4.360 0.075 RESID 13 (I): C 172.459 172.459 175.532 -3.073 RESID 13 (I): CA 57.259 57.259 60.273 -3.014 RESID 13 (I): CB 38.142 38.142 38.610 -0.468 RESID 13 (I): H 9.486 9.486 9.180 0.306 RESID 14 (T): N 121.157 121.157 123.882 -2.725 RESID 14 (T): HA 4.881 4.881 5.066 -0.185 RESID 14 (T): C 170.924 170.924 173.751 -2.827 RESID 14 (T): CA 59.218 59.218 61.805 -2.587 RESID 14 (T): CB 66.959 66.959 69.677 -2.718 RESID 14 (T): H 8.677 8.677 8.490 0.187 RESID 15 (L): N 125.263 125.263 125.617 -0.354 RESID 15 (L): CA 50.091 50.091 52.891 -2.800 RESID 15 (L): CB 44.065 44.065 46.180 -2.115 RESID 15 (L): H 8.723 8.723 8.147 0.576 RESID 16 (E): N 123.157 123.157 121.929 1.228 RESID 16 (E): HA 4.829 4.829 4.627 0.202 RESID 16 (E): C 172.992 172.992 175.498 -2.506 RESID 16 (E): CA 52.148 52.148 55.323 -3.175 RESID 16 (E): CB 26.950 26.950 30.449 -3.499 RESID 16 (E): H 8.063 8.063 8.585 -0.522 RESID 17 (V): N 117.580 117.580 119.979 -2.399 RESID 17 (V): HA 4.607 4.607 4.741 -0.134 RESID 17 (V): C 171.487 171.487 174.773 -3.286 RESID 17 (V): CA 55.770 55.770 58.930 -3.160 RESID 17 (V): CB 33.896 33.896 34.849 -0.953 RESID 17 (V): H 8.771 8.771 8.396 0.375 RESID 18 (E): N 119.693 119.693 122.842 -3.149 RESID 18 (E): CA 50.107 50.107 53.098 -2.991 RESID 18 (E): CB 27.851 27.851 30.747 -2.896 RESID 18 (E): H 8.666 8.666 9.359 -0.693 RESID 19 (P): HA 4.008 4.008 4.090 -0.082 RESID 19 (P): C 172.569 172.569 177.293 -4.724 RESID 19 (P): CA 62.659 62.659 65.890 -3.231 RESID 19 (P): CB 29.100 29.100 31.797 -2.697 RESID 20 (S): N 103.369 103.369 108.662 -5.293 RESID 20 (S): HA 4.276 4.276 4.386 -0.110 RESID 20 (S): C 171.991 171.991 175.391 -3.400 RESID 20 (S): CA 54.766 54.766 59.484 -4.718 RESID 20 (S): CB 60.697 60.697 61.798 -1.101 RESID 20 (S): H 6.980 6.980 8.122 -1.142 RESID 21 (D): N 123.727 123.727 124.901 -1.174 RESID 21 (D): HA 4.615 4.615 4.694 -0.079 RESID 21 (D): C 173.377 173.377 175.490 -2.113 RESID 21 (D): CA 52.928 52.928 54.103 -1.175 RESID 21 (D): CB 38.218 38.218 39.040 -0.822 RESID 21 (D): H 7.939 7.939 8.510 -0.571 RESID 22 (T): N 108.327 108.327 111.505 -3.178 RESID 22 (T): HA 4.765 4.765 4.175 0.590 RESID 22 (T): C 173.864 173.864 176.552 -2.688 RESID 22 (T): CA 57.170 57.170 62.142 -4.972 RESID 22 (T): CB 68.745 68.745 70.295 -1.550 RESID 22 (T): H 7.838 7.838 7.649 0.189 RESID 23 (I): N 121.289 121.289 124.083 -2.794 RESID 23 (I): CA 59.605 59.605 64.355 -4.750 RESID 23 (I): CB 32.098 32.098 35.653 -3.554 RESID 23 (I): H 8.377 8.377 8.624 -0.247 RESID 24 (E): HA 3.778 3.778 3.952 -0.174 RESID 24 (E): C 176.287 176.287 178.434 -2.147 RESID 24 (E): CA 57.922 57.922 59.752 -1.831 RESID 24 (E): CB 25.951 25.951 29.368 -3.417 RESID 25 (N): N 121.354 121.354 117.906 3.448 RESID 25 (N): HA 4.294 4.294 4.517 -0.223 RESID 25 (N): C 175.381 175.381 177.585 -2.204 RESID 25 (N): CA 53.288 53.288 55.836 -2.548 RESID 25 (N): CB 35.772 35.772 38.592 -2.820 RESID 25 (N): H 7.934 7.934 8.561 -0.627 RESID 26 (A): N 123.210 123.210 123.742 -0.532 RESID 26 (A): HA 3.814 3.814 3.980 -0.166 RESID 26 (A): C 176.419 176.419 179.261 -2.842 RESID 26 (A): CA 53.148 53.148 55.159 -2.011 RESID 26 (A): CB 13.219 13.219 18.334 -5.115 RESID 26 (A): H 8.082 8.082 8.455 -0.373 RESID 27 (K): N 116.593 116.593 117.617 -1.024 RESID 27 (K): HA 4.458 4.458 3.935 0.523 RESID 27 (K): C 177.725 177.725 178.500 -0.775 RESID 27 (K): CA 56.376 56.376 59.437 -3.061 RESID 27 (K): CB 31.107 31.107 32.389 -1.282 RESID 27 (K): H 8.435 8.435 8.220 0.215 RESID 28 (A): N 124.181 124.181 122.355 1.826 RESID 28 (A): HA 4.060 4.060 4.025 0.035 RESID 28 (A): C 177.553 177.553 179.340 -1.787 RESID 28 (A): CA 52.586 52.586 55.229 -2.643 RESID 28 (A): CB 14.926 14.926 18.281 -3.355 RESID 28 (A): H 7.994 7.994 7.378 0.616 RESID 29 (K): N 119.797 119.797 118.954 0.843 RESID 29 (K): HA 4.108 4.108 3.993 0.115 RESID 29 (K): C 177.518 177.518 179.279 -1.761 RESID 29 (K): CA 56.973 56.973 59.572 -2.599 RESID 29 (K): CB 30.513 30.513 32.455 -1.942 RESID 29 (K): H 7.772 7.772 7.432 0.340 RESID 30 (I): N 121.733 121.733 119.788 1.945 RESID 30 (I): C 175.418 175.418 177.462 -2.044 RESID 30 (I): CA 63.402 63.402 64.861 -1.459 RESID 30 (I): CB 34.176 34.176 37.981 -3.805 RESID 30 (I): H 8.116 8.116 7.771 0.345 RESID 31 (Q): N 123.502 123.502 121.580 1.922 RESID 31 (Q): HA 3.717 3.717 4.170 -0.453 RESID 31 (Q): C 176.105 176.105 178.415 -2.310 RESID 31 (Q): CA 57.280 57.280 59.361 -2.081 RESID 31 (Q): CB 24.923 24.923 28.116 -3.193 RESID 31 (Q): H 8.470 8.470 8.128 0.342 RESID 32 (D): N 119.845 119.845 118.704 1.141 RESID 32 (D): HA 4.240 4.240 4.470 -0.230 RESID 32 (D): C 174.580 174.580 177.558 -2.978 RESID 32 (D): CA 54.645 54.645 56.704 -2.059 RESID 32 (D): CB 38.278 38.278 40.602 -2.324 RESID 32 (D): H 7.968 7.968 7.953 0.015 RESID 33 (K): N 115.538 115.538 118.493 -2.955 RESID 33 (K): HA 4.221 4.221 4.364 -0.143 RESID 33 (K): C 175.061 175.061 177.818 -2.757 RESID 33 (K): CA 55.646 55.646 57.819 -2.174 RESID 33 (K): CB 31.375 31.375 33.888 -2.513 RESID 33 (K): H 7.317 7.317 7.658 -0.341 RESID 34 (E): N 114.381 114.381 115.066 -0.685 RESID 34 (E): HA 4.478 4.478 4.462 0.016 RESID 34 (E): C 175.201 175.201 177.242 -2.041 RESID 34 (E): CA 52.647 52.647 55.908 -3.261 RESID 34 (E): CB 30.534 30.534 31.704 -1.170 RESID 34 (E): H 8.641 8.641 8.436 0.205 RESID 35 (G): N 108.886 108.886 108.628 0.258 RESID 35 (G): C 170.752 170.752 174.389 -3.637 RESID 35 (G): CA 43.318 43.318 45.983 -2.665 RESID 35 (G): H 8.485 8.485 8.409 0.076 RESID 36 (I): N 117.194 117.194 122.354 -5.160 RESID 36 (I): H 7.001 7.001 7.782 -0.781 RESID 38 (P): C 175.477 175.477 177.817 -2.340 RESID 38 (P): CA 48.557 48.557 65.171 -16.614 RESID 38 (P): CB 30.070 30.070 32.268 -2.198 RESID 39 (D): N 113.577 113.577 118.450 -4.873 RESID 39 (D): HA 4.322 4.322 4.467 -0.145 RESID 39 (D): C 174.305 174.305 176.564 -2.259 RESID 39 (D): CA 53.112 53.112 56.122 -3.010 RESID 39 (D): CB 37.063 37.063 40.602 -3.539 RESID 39 (D): H 8.464 8.464 8.510 -0.046 RESID 40 (Q): N 116.928 116.928 116.465 0.463 RESID 40 (Q): HA 4.362 4.362 4.531 -0.169 RESID 40 (Q): C 172.581 172.581 174.884 -2.303 RESID 40 (Q): CA 52.949 52.949 55.145 -2.196 RESID 40 (Q): CB 27.400 27.400 29.756 -2.356 RESID 40 (Q): H 7.760 7.760 7.549 0.211 RESID 41 (Q): N 118.031 118.031 118.979 -0.948 RESID 41 (Q): HA 4.126 4.126 4.473 -0.347 RESID 41 (Q): C 173.403 173.403 175.322 -1.919 RESID 41 (Q): CA 53.876 53.876 55.529 -1.653 RESID 41 (Q): CB 28.849 28.849 30.680 -1.831 RESID 41 (Q): H 7.408 7.408 7.215 0.193 RESID 42 (R): N 123.035 123.035 124.478 -1.443 RESID 42 (R): HA 4.394 4.394 4.662 -0.268 RESID 42 (R): C 171.201 171.201 173.936 -2.735 RESID 42 (R): CA 52.379 52.379 54.904 -2.525 RESID 42 (R): CB 28.878 28.878 33.337 -4.459 RESID 42 (R): H 8.457 8.457 8.594 -0.137 RESID 43 (L): N 124.333 124.333 127.240 -2.907 RESID 43 (L): HA 5.251 5.251 5.128 0.123 RESID 43 (L): C 172.511 172.511 175.393 -2.882 RESID 43 (L): CA 50.339 50.339 54.137 -3.798 RESID 43 (L): CB 42.987 42.987 43.959 -0.973 RESID 43 (L): H 8.712 8.712 8.768 -0.056 RESID 44 (I): N 122.410 122.410 123.786 -1.376 RESID 44 (I): HA 4.846 4.846 4.789 0.057 RESID 44 (I): C 173.062 173.062 174.107 -1.045 RESID 44 (I): CA 56.299 56.299 59.880 -3.581 RESID 44 (I): CB 38.425 38.425 41.227 -2.802 RESID 44 (I): H 9.027 9.027 9.261 -0.234 RESID 45 (F): N 125.022 125.022 126.743 -1.721 RESID 45 (F): HA 5.107 5.107 5.118 -0.011 RESID 45 (F): C 171.853 171.853 174.376 -2.523 RESID 45 (F): CA 53.721 53.721 57.029 -3.308 RESID 45 (F): CB 40.913 40.913 43.022 -2.109 RESID 45 (F): H 8.760 8.760 9.174 -0.414 RESID 46 (A): N 101.024 101.024 129.767 -28.743 RESID 46 (A): HA 3.629 3.629 3.568 0.061 RESID 46 (A): C 174.575 174.575 177.548 -2.973 RESID 46 (A): CA 49.710 49.710 52.408 -2.698 RESID 46 (A): CB 13.728 13.728 16.450 -2.722 RESID 46 (A): H 8.924 8.924 8.395 0.529 RESID 47 (G): N 102.622 102.622 103.248 -0.626 RESID 47 (G): C 171.009 171.009 174.275 -3.266 RESID 47 (G): CA 42.643 42.643 45.243 -2.600 RESID 47 (G): H 8.091 8.091 8.467 -0.376 RESID 48 (K): N 121.881 121.881 121.454 0.427 RESID 48 (K): HA 4.516 4.516 4.573 -0.057 RESID 48 (K): C 171.863 171.863 175.104 -3.241 RESID 48 (K): CA 51.860 51.860 55.061 -3.201 RESID 48 (K): CB 31.726 31.726 34.641 -2.915 RESID 48 (K): H 7.889 7.889 7.603 0.286 RESID 49 (Q): N 122.956 122.956 123.986 -1.030 RESID 49 (Q): HA 4.423 4.423 4.317 0.106 RESID 49 (Q): C 172.842 172.842 175.370 -2.528 RESID 49 (Q): CA 53.182 53.182 55.695 -2.513 RESID 49 (Q): CB 26.317 26.317 29.980 -3.663 RESID 49 (Q): H 8.568 8.568 8.609 -0.041 RESID 50 (L): N 125.688 125.688 128.222 -2.534 RESID 50 (L): HA 3.936 3.936 4.305 -0.369 RESID 50 (L): C 173.898 173.898 176.850 -2.952 RESID 50 (L): CA 51.622 51.622 54.246 -2.624 RESID 50 (L): CB 38.560 38.560 42.074 -3.514 RESID 50 (L): H 8.469 8.469 8.082 0.387 RESID 51 (E): N 123.295 123.295 123.996 -0.701 RESID 51 (E): HA 4.390 4.390 4.500 -0.110 RESID 51 (E): C 172.755 172.755 175.921 -3.166 RESID 51 (E): CA 53.291 53.291 55.394 -2.103 RESID 51 (E): CB 29.077 29.077 31.097 -2.020 RESID 51 (E): H 8.300 8.300 8.395 -0.095 RESID 52 (D): N 120.648 120.648 122.098 -1.450 RESID 52 (D): HA 3.967 3.967 4.503 -0.536 RESID 52 (D): CA 53.788 53.788 54.809 -1.021 RESID 52 (D): CB 38.031 38.031 39.994 -1.963 RESID 52 (D): H 8.102 8.102 8.566 -0.464 RESID 53 (G): C 172.142 172.142 174.412 -2.270 RESID 53 (G): CA 42.457 42.457 45.020 -2.563 RESID 54 (R): N 119.409 119.409 122.300 -2.891 RESID 54 (R): HA 4.609 4.609 4.655 -0.046 RESID 54 (R): C 172.600 172.600 175.635 -3.035 RESID 54 (R): CA 51.728 51.728 54.560 -2.832 RESID 54 (R): CB 29.778 29.778 30.708 -0.930 RESID 54 (R): H 7.377 7.377 7.725 -0.348 RESID 55 (T): N 108.818 108.818 110.639 -1.821 RESID 55 (T): HA 5.100 5.100 4.546 0.554 RESID 55 (T): C 173.646 173.646 175.999 -2.353 RESID 55 (T): CA 57.137 57.137 60.365 -3.228 RESID 55 (T): CB 69.392 69.392 71.309 -1.917 RESID 55 (T): H 8.722 8.722 8.093 0.629 RESID 56 (L): N 118.820 118.820 121.042 -2.222 RESID 56 (L): HA 4.003 4.003 3.998 0.005 RESID 56 (L): C 178.116 178.116 178.443 -0.327 RESID 56 (L): CA 56.212 56.212 58.343 -2.131 RESID 56 (L): CB 37.117 37.117 41.283 -4.166 RESID 56 (L): H 8.274 8.274 8.576 -0.302 RESID 57 (S): N 113.308 113.308 113.956 -0.648 RESID 57 (S): HA 4.156 4.156 4.196 -0.040 RESID 57 (S): C 175.496 175.496 177.027 -1.531 RESID 57 (S): CA 58.303 58.303 61.134 -2.831 RESID 57 (S): CB 59.833 59.833 63.004 -3.171 RESID 57 (S): H 8.460 8.460 8.080 0.380 RESID 58 (D): N 124.730 124.730 123.653 1.077 RESID 58 (D): HA 4.213 4.213 4.429 -0.216 RESID 58 (D): C 174.580 174.580 177.621 -3.041 RESID 58 (D): CA 54.680 54.680 56.995 -2.315 RESID 58 (D): CB 37.616 37.616 40.562 -2.946 RESID 58 (D): H 7.870 7.870 7.706 0.164 RESID 59 (Y): N 115.818 115.818 116.493 -0.675 RESID 59 (Y): HA 4.570 4.570 4.514 0.056 RESID 59 (Y): C 171.991 171.991 174.497 -2.506 RESID 59 (Y): CA 55.415 55.415 59.208 -3.793 RESID 59 (Y): CB 37.102 37.102 38.450 -1.348 RESID 59 (Y): H 7.201 7.201 7.652 -0.451 RESID 60 (N): N 115.567 115.567 113.580 1.987 RESID 60 (N): HA 4.272 4.272 4.402 -0.130 RESID 60 (N): C 171.465 171.465 174.996 -3.531 RESID 60 (N): CA 51.490 51.490 54.293 -2.803 RESID 60 (N): CB 34.479 34.479 36.214 -1.735 RESID 60 (N): H 8.111 8.111 7.663 0.448 RESID 61 (I): N 118.803 118.803 118.885 -0.082 RESID 61 (I): HA 3.238 3.238 3.685 -0.447 RESID 61 (I): C 171.644 171.644 175.934 -4.290 RESID 61 (I): CA 59.823 59.823 62.124 -2.301 RESID 61 (I): CB 34.075 34.075 38.211 -4.136 RESID 61 (I): H 7.054 7.054 7.853 -0.799 RESID 62 (Q): N 125.162 125.162 126.151 -0.989 RESID 62 (Q): HA 4.418 4.418 4.476 -0.058 RESID 62 (Q): C 172.617 172.617 177.085 -4.468 RESID 62 (Q): CA 50.846 50.846 54.699 -3.853 RESID 62 (Q): CB 29.645 29.645 30.172 -0.527 RESID 62 (Q): H 7.590 7.590 8.033 -0.443 RESID 63 (K): N 120.584 120.584 121.098 -0.514 RESID 63 (K): HA 3.856 3.856 4.019 -0.163 RESID 63 (K): C 173.326 173.326 176.370 -3.044 RESID 63 (K): CA 55.335 55.335 58.661 -3.326 RESID 63 (K): CB 29.776 29.776 32.122 -2.346 RESID 63 (K): H 8.388 8.388 8.725 -0.337 RESID 64 (E): N 115.246 115.246 117.287 -2.041 RESID 64 (E): HA 3.246 3.246 4.803 -1.557 RESID 64 (E): C 172.458 172.458 176.087 -3.629 RESID 64 (E): CA 55.717 55.717 55.212 0.505 RESID 64 (E): CB 23.352 23.352 30.895 -7.543 RESID 64 (E): H 9.263 9.263 8.265 0.998 RESID 65 (S): N 115.343 115.343 116.445 -1.102 RESID 65 (S): HA 4.530 4.530 4.372 0.158 RESID 65 (S): C 169.283 169.283 173.686 -4.403 RESID 65 (S): CA 58.417 58.417 59.960 -1.543 RESID 65 (S): CB 62.184 62.184 63.849 -1.665 RESID 65 (S): H 7.749 7.749 7.527 0.222 RESID 66 (T): N 117.280 117.280 118.746 -1.466 RESID 66 (T): HA 5.187 5.187 5.169 0.018 RESID 66 (T): C 170.924 170.924 174.240 -3.316 RESID 66 (T): CA 59.839 59.839 61.808 -1.969 RESID 66 (T): CB 67.484 67.484 69.462 -1.978 RESID 66 (T): H 8.643 8.643 8.436 0.207 RESID 67 (L): N 128.021 128.021 127.883 0.138 RESID 67 (L): HA 5.001 5.001 4.784 0.217 RESID 67 (L): C 172.619 172.619 175.529 -2.910 RESID 67 (L): CA 51.194 51.194 54.105 -2.911 RESID 67 (L): CB 41.840 41.840 44.265 -2.425 RESID 67 (L): H 9.371 9.371 9.268 0.103 RESID 68 (H): N 118.799 118.799 119.203 -0.404 RESID 68 (H): HA 5.079 5.079 5.223 -0.144 RESID 68 (H): C 170.775 170.775 174.288 -3.513 RESID 68 (H): CA 53.123 53.123 55.520 -2.397 RESID 68 (H): CB 29.299 29.299 31.142 -1.843 RESID 68 (H): H 9.153 9.153 9.442 -0.289 RESID 69 (L): N 123.850 123.850 128.121 -4.271 RESID 69 (L): HA 5.103 5.103 4.954 0.149 RESID 69 (L): C 172.631 172.631 174.833 -2.202 RESID 69 (L): CA 51.018 51.018 53.877 -2.858 RESID 69 (L): CB 41.605 41.605 42.843 -1.238 RESID 69 (L): H 8.228 8.228 9.189 -0.961 RESID 70 (V): N 126.798 126.798 128.283 -1.485 RESID 70 (V): CA 57.924 57.924 60.663 -2.739 RESID 70 (V): CB 32.129 32.129 35.027 -2.898 RESID 70 (V): H 9.104 9.104 9.326 -0.222 RESID 71 (L): N 123.291 123.291 124.576 -1.285 RESID 71 (L): HA 4.924 4.924 4.602 0.322 RESID 71 (L): C 175.094 175.094 176.561 -1.467 RESID 71 (L): CA 51.286 51.286 53.666 -2.380 RESID 71 (L): CB 40.046 40.046 43.967 -3.921 RESID 71 (L): H 8.092 8.092 8.449 -0.357 RESID 72 (R): N 123.645 123.645 125.062 -1.417 RESID 72 (R): HA 4.187 4.187 4.517 -0.330 RESID 72 (R): C 172.602 172.602 174.709 -2.107 RESID 72 (R): CA 52.984 52.984 56.059 -3.075 RESID 72 (R): CB 28.598 28.598 30.892 -2.294 RESID 72 (R): H 8.530 8.530 8.172 0.358 RESID 73 (L): N 124.507 124.507 126.385 -1.878 RESID 73 (L): HA 4.298 4.298 4.443 -0.145 RESID 73 (L): C 174.677 174.677 175.537 -0.860 RESID 73 (L): CA 52.180 52.180 54.831 -2.651 RESID 73 (L): CB 39.729 39.729 44.422 -4.693 RESID 73 (L): H 8.293 8.293 8.665 -0.372 RESID 74 (R): N 121.922 121.922 124.670 -2.748 RESID 74 (R): HA 4.213 4.213 4.852 -0.639 RESID 74 (R): C 174.093 174.093 175.806 -1.713 RESID 74 (R): CA 53.793 53.793 55.623 -1.830 RESID 74 (R): CB 27.972 27.972 31.006 -3.034 RESID 74 (R): H 8.358 8.358 8.681 -0.323 RESID 75 (G): N 111.019 111.019 110.649 0.370 RESID 75 (G): C 170.901 170.901 173.593 -2.692 RESID 75 (G): CA 42.518 42.518 44.631 -2.113 RESID 75 (G): H 8.413 8.413 8.426 -0.013 N HA C CA CB H RESID 3 (I): 1.047 -0.303 -3.962 -2.628 -1.776 -0.087 RESID 4 (F): 0.687 0.450 -2.498 -3.696 -3.661 0.041 RESID 5 (V): -1.310 -0.064 -2.861 -3.654 -1.995 0.238 RESID 6 (K): -1.386 -0.053 -1.917 -3.332 -3.630 -0.298 RESID 7 (T): -0.585 -0.539 -2.274 -1.659 -3.569 0.387 RESID 8 (L): 0.834 -0.079 -2.282 -2.455 -2.457 0.283 RESID 9 (T): -3.407 0.202 -5.141 -3.331 -3.061 -0.532 RESID 10 (G): -1.361 ----- -2.538 -2.568 ----- -0.332 RESID 11 (K): -0.658 -0.039 -2.536 -2.856 -2.457 -0.301 RESID 12 (T): -2.207 0.005 -2.829 -2.426 -2.073 0.085 RESID 13 (I): -1.168 0.075 -3.073 -3.014 -0.468 0.306 RESID 14 (T): -2.725 -0.185 -2.827 -2.587 -2.718 0.187 RESID 15 (L): -0.354 ----- ----- -2.800 -2.115 0.576 RESID 16 (E): 1.228 0.202 -2.506 -3.175 -3.499 -0.522 RESID 17 (V): -2.399 -0.134 -3.286 -3.160 -0.953 0.375 RESID 18 (E): -3.149 ----- ----- -2.991 -2.896 -0.693 RESID 19 (P): ----- -0.082 -4.724 -3.231 -2.697 ----- RESID 20 (S): -5.293 -0.110 -3.400 -4.718 -1.101 -1.142 RESID 21 (D): -1.174 -0.079 -2.113 -1.175 -0.822 -0.571 RESID 22 (T): -3.178 0.590 -2.688 -4.972 -1.550 0.189 RESID 23 (I): -2.794 ----- ----- -4.750 -3.554 -0.247 RESID 24 (E): ----- -0.174 -2.147 -1.831 -3.417 ----- RESID 25 (N): 3.448 -0.223 -2.204 -2.548 -2.820 -0.627 RESID 26 (A): -0.532 -0.166 -2.842 -2.011 -5.115 -0.373 RESID 27 (K): -1.024 0.523 -0.775 -3.061 -1.282 0.215 RESID 28 (A): 1.826 0.035 -1.787 -2.643 -3.355 0.616 RESID 29 (K): 0.843 0.115 -1.761 -2.599 -1.942 0.340 RESID 30 (I): 1.945 ----- -2.044 -1.459 -3.805 0.345 RESID 31 (Q): 1.922 -0.453 -2.310 -2.081 -3.193 0.342 RESID 32 (D): 1.141 -0.230 -2.978 -2.059 -2.324 0.015 RESID 33 (K): -2.955 -0.143 -2.757 -2.174 -2.513 -0.341 RESID 34 (E): -0.685 0.016 -2.041 -3.261 -1.170 0.205 RESID 35 (G): 0.258 ----- -3.637 -2.665 ----- 0.076 RESID 36 (I): -5.160 ----- ----- ----- ----- -0.781 RESID 38 (P): ----- ----- -2.340 -16.614 -2.198 ----- RESID 39 (D): -4.873 -0.145 -2.259 -3.010 -3.539 -0.046 RESID 40 (Q): 0.463 -0.169 -2.303 -2.196 -2.356 0.211 RESID 41 (Q): -0.948 -0.347 -1.919 -1.653 -1.831 0.193 RESID 42 (R): -1.443 -0.268 -2.735 -2.525 -4.459 -0.137 RESID 43 (L): -2.907 0.123 -2.882 -3.798 -0.973 -0.056 RESID 44 (I): -1.376 0.057 -1.045 -3.581 -2.802 -0.234 RESID 45 (F): -1.721 -0.011 -2.523 -3.308 -2.109 -0.414 RESID 46 (A): -28.743 0.061 -2.973 -2.698 -2.722 0.529 RESID 47 (G): -0.626 ----- -3.266 -2.600 ----- -0.376 RESID 48 (K): 0.427 -0.057 -3.241 -3.201 -2.915 0.286 RESID 49 (Q): -1.030 0.106 -2.528 -2.513 -3.663 -0.041 RESID 50 (L): -2.534 -0.369 -2.952 -2.624 -3.514 0.387 RESID 51 (E): -0.701 -0.110 -3.166 -2.103 -2.020 -0.095 RESID 52 (D): -1.450 -0.536 ----- -1.021 -1.963 -0.464 RESID 53 (G): ----- ----- -2.270 -2.563 ----- ----- RESID 54 (R): -2.891 -0.046 -3.035 -2.832 -0.930 -0.348 RESID 55 (T): -1.821 0.554 -2.353 -3.228 -1.917 0.629 RESID 56 (L): -2.222 0.005 -0.327 -2.131 -4.166 -0.302 RESID 57 (S): -0.648 -0.040 -1.531 -2.831 -3.171 0.380 RESID 58 (D): 1.077 -0.216 -3.041 -2.315 -2.946 0.164 RESID 59 (Y): -0.675 0.056 -2.506 -3.793 -1.348 -0.451 RESID 60 (N): 1.987 -0.130 -3.531 -2.803 -1.735 0.448 RESID 61 (I): -0.082 -0.447 -4.290 -2.301 -4.136 -0.799 RESID 62 (Q): -0.989 -0.058 -4.468 -3.853 -0.527 -0.443 RESID 63 (K): -0.514 -0.163 -3.044 -3.326 -2.346 -0.337 RESID 64 (E): -2.041 -1.557 -3.629 0.505 -7.543 0.998 RESID 65 (S): -1.102 0.158 -4.403 -1.543 -1.665 0.222 RESID 66 (T): -1.466 0.018 -3.316 -1.969 -1.978 0.207 RESID 67 (L): 0.138 0.217 -2.910 -2.911 -2.425 0.103 RESID 68 (H): -0.404 -0.144 -3.513 -2.397 -1.843 -0.289 RESID 69 (L): -4.271 0.149 -2.202 -2.858 -1.238 -0.961 RESID 70 (V): -1.485 ----- ----- -2.739 -2.898 -0.222 RESID 71 (L): -1.285 0.322 -1.467 -2.380 -3.921 -0.357 RESID 72 (R): -1.417 -0.330 -2.107 -3.075 -2.294 0.358 RESID 73 (L): -1.878 -0.145 -0.860 -2.651 -4.693 -0.372 RESID 74 (R): -2.748 -0.639 -1.713 -1.830 -3.034 -0.323 RESID 75 (G): 0.370 ----- -2.692 -2.113 ----- -0.013 DATA CS_STAT_INFO N RMS: 4.089 ppm Count: 69 Average Difference: 1.350 +/- 3.888 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 66 Average Difference: 0.049 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 2.792 ppm Count: 67 Average Difference: 2.632 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 3.418 ppm Count: 72 Average Difference: 2.888 +/- 1.842 ppm DATA CS_STAT_INFO CB RMS: 2.889 ppm Count: 67 Average Difference: 2.626 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 69 Average Difference: 0.049 +/- 0.424 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 116.931 5.913 RESID 2 (Q): HA 5.175 5.175 5.004 0.171 RESID 2 (Q): C 173.044 173.044 173.458 -0.414 RESID 2 (Q): CA 52.349 52.349 55.076 -2.727 RESID 2 (Q): CB 27.798 27.798 31.898 -4.100 RESID 2 (Q): H 8.830 8.830 8.332 0.498 RESID 3 (I): N 115.593 115.593 114.386 1.207 RESID 3 (I): HA 4.062 4.062 4.399 -0.337 RESID 3 (I): C 169.741 169.741 173.757 -4.016 RESID 3 (I): CA 56.746 56.746 59.228 -2.482 RESID 3 (I): CB 38.972 38.972 40.516 -1.544 RESID 3 (I): H 8.271 8.271 8.261 0.010 RESID 4 (F): N 118.748 118.748 117.948 0.800 RESID 4 (F): HA 5.522 5.522 5.145 0.377 RESID 4 (F): C 172.315 172.315 175.086 -2.771 RESID 4 (F): CA 52.589 52.589 56.179 -3.590 RESID 4 (F): CB 38.581 38.581 42.492 -3.911 RESID 4 (F): H 8.567 8.567 8.393 0.174 RESID 5 (V): N 121.330 121.330 122.638 -1.308 RESID 5 (V): HA 4.650 4.650 4.749 -0.099 RESID 5 (V): C 172.057 172.057 174.994 -2.937 RESID 5 (V): CA 57.736 57.736 61.671 -3.935 RESID 5 (V): CB 31.447 31.447 33.479 -2.032 RESID 5 (V): H 9.265 9.265 8.775 0.490 RESID 6 (K): N 127.748 127.748 128.894 -1.146 RESID 6 (K): HA 5.198 5.198 5.205 -0.007 RESID 6 (K): C 174.397 174.397 176.194 -1.797 RESID 6 (K): CA 51.909 51.909 55.072 -3.163 RESID 6 (K): CB 31.628 31.628 35.459 -3.831 RESID 6 (K): H 8.877 8.877 9.266 -0.389 RESID 7 (T): N 115.238 115.238 115.106 0.132 RESID 7 (T): HA 4.834 4.834 5.243 -0.409 RESID 7 (T): C 174.188 174.188 176.417 -2.229 RESID 7 (T): CA 57.716 57.716 59.024 -1.308 RESID 7 (T): CB 67.853 67.853 71.606 -3.753 RESID 7 (T): H 8.665 8.665 8.227 0.438 RESID 8 (L): N 121.464 121.464 120.451 1.013 RESID 8 (L): HA 4.214 4.214 4.250 -0.036 RESID 8 (L): C 176.092 176.092 178.125 -2.033 RESID 8 (L): CA 54.818 54.818 57.186 -2.368 RESID 8 (L): CB 39.197 39.197 40.952 -1.755 RESID 8 (L): H 9.081 9.081 8.975 0.106 RESID 9 (T): N 105.883 105.883 108.695 -2.812 RESID 9 (T): HA 4.501 4.501 4.402 0.099 RESID 9 (T): C 170.883 170.883 175.997 -5.114 RESID 9 (T): CA 58.697 58.697 61.801 -3.104 RESID 9 (T): CB 66.378 66.378 69.827 -3.449 RESID 9 (T): H 7.576 7.576 7.687 -0.111 RESID 10 (G): N 109.808 109.808 111.151 -1.343 RESID 10 (G): C 171.238 171.238 174.068 -2.830 RESID 10 (G): CA 42.672 42.672 45.543 -2.871 RESID 10 (G): H 7.715 7.715 8.183 -0.468 RESID 11 (K): N 121.909 121.909 122.336 -0.427 RESID 11 (K): HA 4.260 4.260 4.257 0.003 RESID 11 (K): C 173.006 173.006 175.760 -2.754 RESID 11 (K): CA 53.587 53.587 56.209 -2.623 RESID 11 (K): CB 30.713 30.713 32.752 -2.039 RESID 11 (K): H 7.203 7.203 7.470 -0.267 RESID 12 (T): N 120.562 120.562 123.486 -2.924 RESID 12 (T): HA 4.955 4.955 4.835 0.120 RESID 12 (T): C 171.569 171.569 174.398 -2.829 RESID 12 (T): CA 59.745 59.745 61.732 -1.987 RESID 12 (T): CB 67.013 67.013 68.786 -1.773 RESID 12 (T): H 8.569 8.569 8.456 0.113 RESID 13 (I): N 127.751 127.751 129.163 -1.412 RESID 13 (I): HA 4.435 4.435 4.383 0.052 RESID 13 (I): C 172.459 172.459 175.375 -2.916 RESID 13 (I): CA 57.259 57.259 60.203 -2.944 RESID 13 (I): CB 38.142 38.142 38.506 -0.364 RESID 13 (I): H 9.486 9.486 8.851 0.635 RESID 14 (T): N 121.157 121.157 123.633 -2.476 RESID 14 (T): HA 4.881 4.881 5.042 -0.161 RESID 14 (T): C 170.924 170.924 174.050 -3.126 RESID 14 (T): CA 59.218 59.218 61.829 -2.611 RESID 14 (T): CB 66.959 66.959 69.692 -2.733 RESID 14 (T): H 8.677 8.677 8.530 0.147 RESID 15 (L): N 125.263 125.263 125.799 -0.536 RESID 15 (L): CA 50.091 50.091 52.748 -2.657 RESID 15 (L): CB 44.065 44.065 46.467 -2.402 RESID 15 (L): H 8.723 8.723 8.064 0.659 RESID 16 (E): N 123.157 123.157 121.555 1.602 RESID 16 (E): HA 4.829 4.829 4.666 0.163 RESID 16 (E): C 172.992 172.992 176.238 -3.246 RESID 16 (E): CA 52.148 52.148 54.998 -2.850 RESID 16 (E): CB 26.950 26.950 29.687 -2.737 RESID 16 (E): H 8.063 8.063 8.482 -0.419 RESID 17 (V): N 117.580 117.580 119.920 -2.340 RESID 17 (V): HA 4.607 4.607 4.504 0.103 RESID 17 (V): C 171.487 171.487 174.844 -3.357 RESID 17 (V): CA 55.770 55.770 59.359 -3.589 RESID 17 (V): CB 33.896 33.896 35.479 -1.583 RESID 17 (V): H 8.771 8.771 8.054 0.717 RESID 18 (E): N 119.693 119.693 120.124 -0.431 RESID 18 (E): CA 50.107 50.107 53.501 -3.394 RESID 18 (E): CB 27.851 27.851 30.185 -2.334 RESID 18 (E): H 8.666 8.666 9.099 -0.433 RESID 19 (P): HA 4.008 4.008 4.418 -0.410 RESID 19 (P): C 172.569 172.569 176.417 -3.848 RESID 19 (P): CA 62.659 62.659 64.168 -1.509 RESID 19 (P): CB 29.100 29.100 31.563 -2.463 RESID 20 (S): N 103.369 103.369 110.471 -7.102 RESID 20 (S): HA 4.276 4.276 4.517 -0.241 RESID 20 (S): C 171.991 171.991 174.704 -2.713 RESID 20 (S): CA 54.766 54.766 57.725 -2.959 RESID 20 (S): CB 60.697 60.697 63.652 -2.955 RESID 20 (S): H 6.980 6.980 7.891 -0.911 RESID 21 (D): N 123.727 123.727 125.182 -1.455 RESID 21 (D): HA 4.615 4.615 4.724 -0.109 RESID 21 (D): C 173.377 173.377 175.311 -1.934 RESID 21 (D): CA 52.928 52.928 54.062 -1.134 RESID 21 (D): CB 38.218 38.218 39.042 -0.824 RESID 21 (D): H 7.939 7.939 7.727 0.212 RESID 22 (T): N 108.327 108.327 111.161 -2.834 RESID 22 (T): HA 4.765 4.765 4.157 0.608 RESID 22 (T): C 173.864 173.864 176.654 -2.790 RESID 22 (T): CA 57.170 57.170 61.981 -4.811 RESID 22 (T): CB 68.745 68.745 70.490 -1.745 RESID 22 (T): H 7.838 7.838 7.557 0.281 RESID 23 (I): N 121.289 121.289 123.662 -2.373 RESID 23 (I): CA 59.605 59.605 64.195 -4.590 RESID 23 (I): CB 32.098 32.098 35.502 -3.404 RESID 23 (I): H 8.377 8.377 8.733 -0.356 RESID 24 (E): HA 3.778 3.778 3.960 -0.182 RESID 24 (E): C 176.287 176.287 179.209 -2.922 RESID 24 (E): CA 57.922 57.922 59.773 -1.851 RESID 24 (E): CB 25.951 25.951 29.220 -3.269 RESID 25 (N): N 121.354 121.354 118.075 3.279 RESID 25 (N): HA 4.294 4.294 4.538 -0.244 RESID 25 (N): C 175.381 175.381 177.580 -2.199 RESID 25 (N): CA 53.288 53.288 55.882 -2.594 RESID 25 (N): CB 35.772 35.772 38.520 -2.748 RESID 25 (N): H 7.934 7.934 8.531 -0.597 RESID 26 (A): N 123.210 123.210 122.936 0.274 RESID 26 (A): HA 3.814 3.814 3.978 -0.164 RESID 26 (A): C 176.419 176.419 179.440 -3.021 RESID 26 (A): CA 53.148 53.148 55.176 -2.028 RESID 26 (A): CB 13.219 13.219 18.452 -5.233 RESID 26 (A): H 8.082 8.082 8.296 -0.214 RESID 27 (K): N 116.593 116.593 118.354 -1.761 RESID 27 (K): HA 4.458 4.458 3.983 0.475 RESID 27 (K): C 177.725 177.725 178.690 -0.965 RESID 27 (K): CA 56.376 56.376 59.459 -3.083 RESID 27 (K): CB 31.107 31.107 32.336 -1.229 RESID 27 (K): H 8.435 8.435 8.395 0.040 RESID 28 (A): N 124.181 124.181 121.755 2.426 RESID 28 (A): HA 4.060 4.060 4.067 -0.007 RESID 28 (A): C 177.553 177.553 179.302 -1.749 RESID 28 (A): CA 52.586 52.586 55.064 -2.478 RESID 28 (A): CB 14.926 14.926 18.272 -3.346 RESID 28 (A): H 7.994 7.994 7.398 0.596 RESID 29 (K): N 119.797 119.797 119.520 0.277 RESID 29 (K): HA 4.108 4.108 4.003 0.105 RESID 29 (K): C 177.518 177.518 179.161 -1.643 RESID 29 (K): CA 56.973 56.973 59.373 -2.400 RESID 29 (K): CB 30.513 30.513 32.455 -1.942 RESID 29 (K): H 7.772 7.772 7.509 0.263 RESID 30 (I): N 121.733 121.733 119.785 1.948 RESID 30 (I): C 175.418 175.418 177.367 -1.949 RESID 30 (I): CA 63.402 63.402 64.935 -1.533 RESID 30 (I): CB 34.176 34.176 38.042 -3.866 RESID 30 (I): H 8.116 8.116 7.766 0.350 RESID 31 (Q): N 123.502 123.502 120.743 2.759 RESID 31 (Q): HA 3.717 3.717 3.977 -0.260 RESID 31 (Q): C 176.105 176.105 178.332 -2.227 RESID 31 (Q): CA 57.280 57.280 59.636 -2.356 RESID 31 (Q): CB 24.923 24.923 28.256 -3.333 RESID 31 (Q): H 8.470 8.470 7.794 0.676 RESID 32 (D): N 119.845 119.845 118.019 1.826 RESID 32 (D): HA 4.240 4.240 4.453 -0.213 RESID 32 (D): C 174.580 174.580 177.458 -2.878 RESID 32 (D): CA 54.645 54.645 56.322 -1.677 RESID 32 (D): CB 38.278 38.278 40.666 -2.388 RESID 32 (D): H 7.968 7.968 7.930 0.038 RESID 33 (K): N 115.538 115.538 118.537 -2.999 RESID 33 (K): HA 4.221 4.221 4.304 -0.083 RESID 33 (K): C 175.061 175.061 178.099 -3.038 RESID 33 (K): CA 55.646 55.646 57.900 -2.254 RESID 33 (K): CB 31.375 31.375 33.947 -2.571 RESID 33 (K): H 7.317 7.317 7.549 -0.232 RESID 34 (E): N 114.381 114.381 115.791 -1.410 RESID 34 (E): HA 4.478 4.478 4.450 0.028 RESID 34 (E): C 175.201 175.201 177.140 -1.939 RESID 34 (E): CA 52.647 52.647 56.536 -3.889 RESID 34 (E): CB 30.534 30.534 31.100 -0.566 RESID 34 (E): H 8.641 8.641 8.430 0.211 RESID 35 (G): N 108.886 108.886 109.352 -0.466 RESID 35 (G): C 170.752 170.752 173.880 -3.128 RESID 35 (G): CA 43.318 43.318 45.664 -2.346 RESID 35 (G): H 8.485 8.485 8.416 0.069 RESID 36 (I): N 117.194 117.194 120.303 -3.109 RESID 36 (I): H 7.001 7.001 7.587 -0.586 RESID 38 (P): C 175.477 175.477 178.154 -2.677 RESID 38 (P): CA 48.557 48.557 65.401 -16.844 RESID 38 (P): CB 30.070 30.070 31.701 -1.631 RESID 39 (D): N 113.577 113.577 117.086 -3.509 RESID 39 (D): HA 4.322 4.322 4.515 -0.193 RESID 39 (D): C 174.305 174.305 177.219 -2.914 RESID 39 (D): CA 53.112 53.112 56.223 -3.111 RESID 39 (D): CB 37.063 37.063 40.267 -3.204 RESID 39 (D): H 8.464 8.464 8.712 -0.248 RESID 40 (Q): N 116.928 116.928 115.914 1.014 RESID 40 (Q): HA 4.362 4.362 4.559 -0.197 RESID 40 (Q): C 172.581 172.581 174.553 -1.972 RESID 40 (Q): CA 52.949 52.949 55.261 -2.312 RESID 40 (Q): CB 27.400 27.400 29.904 -2.504 RESID 40 (Q): H 7.760 7.760 8.353 -0.593 RESID 41 (Q): N 118.031 118.031 119.522 -1.491 RESID 41 (Q): HA 4.126 4.126 4.624 -0.498 RESID 41 (Q): C 173.403 173.403 174.886 -1.483 RESID 41 (Q): CA 53.876 53.876 55.463 -1.587 RESID 41 (Q): CB 28.849 28.849 31.139 -2.290 RESID 41 (Q): H 7.408 7.408 7.351 0.057 RESID 42 (R): N 123.035 123.035 123.537 -0.502 RESID 42 (R): HA 4.394 4.394 4.716 -0.322 RESID 42 (R): C 171.201 171.201 174.000 -2.799 RESID 42 (R): CA 52.379 52.379 55.014 -2.635 RESID 42 (R): CB 28.878 28.878 33.528 -4.650 RESID 42 (R): H 8.457 8.457 8.790 -0.333 RESID 43 (L): N 124.333 124.333 126.912 -2.579 RESID 43 (L): HA 5.251 5.251 4.913 0.338 RESID 43 (L): C 172.511 172.511 175.183 -2.672 RESID 43 (L): CA 50.339 50.339 54.376 -4.037 RESID 43 (L): CB 42.987 42.987 43.855 -0.868 RESID 43 (L): H 8.712 8.712 8.834 -0.121 RESID 44 (I): N 122.410 122.410 124.203 -1.793 RESID 44 (I): HA 4.846 4.846 4.770 0.076 RESID 44 (I): C 173.062 173.062 173.977 -0.915 RESID 44 (I): CA 56.299 56.299 59.626 -3.327 RESID 44 (I): CB 38.425 38.425 41.550 -3.125 RESID 44 (I): H 9.027 9.027 9.278 -0.251 RESID 45 (F): N 125.022 125.022 125.559 -0.537 RESID 45 (F): HA 5.107 5.107 4.950 0.157 RESID 45 (F): C 171.853 171.853 174.287 -2.434 RESID 45 (F): CA 53.721 53.721 56.986 -3.265 RESID 45 (F): CB 40.913 40.913 43.130 -2.217 RESID 45 (F): H 8.760 8.760 9.096 -0.336 RESID 46 (A): N 101.024 101.024 128.274 -27.250 RESID 46 (A): HA 3.629 3.629 3.449 0.180 RESID 46 (A): C 174.575 174.575 177.790 -3.215 RESID 46 (A): CA 49.710 49.710 52.258 -2.548 RESID 46 (A): CB 13.728 13.728 16.707 -2.979 RESID 46 (A): H 8.924 8.924 8.311 0.613 RESID 47 (G): N 102.622 102.622 101.743 0.879 RESID 47 (G): C 171.009 171.009 174.379 -3.370 RESID 47 (G): CA 42.643 42.643 45.111 -2.468 RESID 47 (G): H 8.091 8.091 8.239 -0.148 RESID 48 (K): N 121.881 121.881 121.467 0.414 RESID 48 (K): HA 4.516 4.516 4.491 0.025 RESID 48 (K): C 171.863 171.863 175.437 -3.574 RESID 48 (K): CA 51.860 51.860 55.136 -3.276 RESID 48 (K): CB 31.726 31.726 33.757 -2.031 RESID 48 (K): H 7.889 7.889 7.937 -0.048 RESID 49 (Q): N 122.956 122.956 124.034 -1.078 RESID 49 (Q): HA 4.423 4.423 4.376 0.047 RESID 49 (Q): C 172.842 172.842 175.519 -2.677 RESID 49 (Q): CA 53.182 53.182 55.612 -2.430 RESID 49 (Q): CB 26.317 26.317 29.966 -3.649 RESID 49 (Q): H 8.568 8.568 8.727 -0.159 RESID 50 (L): N 125.688 125.688 128.261 -2.573 RESID 50 (L): HA 3.936 3.936 4.369 -0.433 RESID 50 (L): C 173.898 173.898 176.681 -2.783 RESID 50 (L): CA 51.622 51.622 54.181 -2.559 RESID 50 (L): CB 38.560 38.560 41.791 -3.231 RESID 50 (L): H 8.469 8.469 8.057 0.412 RESID 51 (E): N 123.295 123.295 123.558 -0.263 RESID 51 (E): HA 4.390 4.390 4.499 -0.109 RESID 51 (E): C 172.755 172.755 175.998 -3.243 RESID 51 (E): CA 53.291 53.291 54.945 -1.654 RESID 51 (E): CB 29.077 29.077 31.718 -2.641 RESID 51 (E): H 8.300 8.300 8.519 -0.219 RESID 52 (D): N 120.648 120.648 121.950 -1.302 RESID 52 (D): HA 3.967 3.967 4.557 -0.590 RESID 52 (D): CA 53.788 53.788 54.820 -1.032 RESID 52 (D): CB 38.031 38.031 40.147 -2.116 RESID 52 (D): H 8.102 8.102 8.655 -0.553 RESID 53 (G): C 172.142 172.142 174.464 -2.322 RESID 53 (G): CA 42.457 42.457 44.844 -2.387 RESID 54 (R): N 119.409 119.409 122.991 -3.582 RESID 54 (R): HA 4.609 4.609 4.577 0.032 RESID 54 (R): C 172.600 172.600 175.995 -3.395 RESID 54 (R): CA 51.728 51.728 54.300 -2.572 RESID 54 (R): CB 29.778 29.778 30.317 -0.538 RESID 54 (R): H 7.377 7.377 7.812 -0.435 RESID 55 (T): N 108.818 108.818 110.515 -1.697 RESID 55 (T): HA 5.100 5.100 4.699 0.401 RESID 55 (T): C 173.646 173.646 176.004 -2.358 RESID 55 (T): CA 57.137 57.137 59.763 -2.626 RESID 55 (T): CB 69.392 69.392 71.612 -2.220 RESID 55 (T): H 8.722 8.722 8.916 -0.194 RESID 56 (L): N 118.820 118.820 120.622 -1.802 RESID 56 (L): HA 4.003 4.003 4.028 -0.025 RESID 56 (L): C 178.116 178.116 178.394 -0.278 RESID 56 (L): CA 56.212 56.212 58.434 -2.222 RESID 56 (L): CB 37.117 37.117 41.479 -4.362 RESID 56 (L): H 8.274 8.274 9.016 -0.742 RESID 57 (S): N 113.308 113.308 113.662 -0.354 RESID 57 (S): HA 4.156 4.156 4.213 -0.057 RESID 57 (S): C 175.496 175.496 177.032 -1.536 RESID 57 (S): CA 58.303 58.303 61.136 -2.833 RESID 57 (S): CB 59.833 59.833 63.041 -3.208 RESID 57 (S): H 8.460 8.460 8.079 0.381 RESID 58 (D): N 124.730 124.730 123.660 1.070 RESID 58 (D): HA 4.213 4.213 4.333 -0.120 RESID 58 (D): C 174.580 174.580 177.531 -2.951 RESID 58 (D): CA 54.680 54.680 56.581 -1.901 RESID 58 (D): CB 37.616 37.616 40.378 -2.762 RESID 58 (D): H 7.870 7.870 7.792 0.078 RESID 59 (Y): N 115.818 115.818 116.737 -0.919 RESID 59 (Y): HA 4.570 4.570 4.390 0.180 RESID 59 (Y): C 171.991 171.991 174.621 -2.630 RESID 59 (Y): CA 55.415 55.415 59.088 -3.673 RESID 59 (Y): CB 37.102 37.102 39.211 -2.109 RESID 59 (Y): H 7.201 7.201 7.757 -0.556 RESID 60 (N): N 115.567 115.567 113.261 2.306 RESID 60 (N): HA 4.272 4.272 4.393 -0.121 RESID 60 (N): C 171.465 171.465 175.112 -3.647 RESID 60 (N): CA 51.490 51.490 54.035 -2.545 RESID 60 (N): CB 34.479 34.479 36.391 -1.912 RESID 60 (N): H 8.111 8.111 7.756 0.355 RESID 61 (I): N 118.803 118.803 119.631 -0.828 RESID 61 (I): HA 3.238 3.238 3.657 -0.419 RESID 61 (I): C 171.644 171.644 175.977 -4.333 RESID 61 (I): CA 59.823 59.823 62.252 -2.429 RESID 61 (I): CB 34.075 34.075 38.162 -4.087 RESID 61 (I): H 7.054 7.054 7.965 -0.911 RESID 62 (Q): N 125.162 125.162 125.952 -0.790 RESID 62 (Q): HA 4.418 4.418 4.456 -0.038 RESID 62 (Q): C 172.617 172.617 175.625 -3.008 RESID 62 (Q): CA 50.846 50.846 55.098 -4.252 RESID 62 (Q): CB 29.645 29.645 29.856 -0.211 RESID 62 (Q): H 7.590 7.590 7.787 -0.197 RESID 63 (K): N 120.584 120.584 118.307 2.277 RESID 63 (K): HA 3.856 3.856 4.267 -0.411 RESID 63 (K): C 173.326 173.326 176.918 -3.592 RESID 63 (K): CA 55.335 55.335 58.062 -2.727 RESID 63 (K): CB 29.776 29.776 32.496 -2.720 RESID 63 (K): H 8.388 8.388 8.587 -0.199 RESID 64 (E): N 115.246 115.246 117.568 -2.322 RESID 64 (E): HA 3.246 3.246 4.720 -1.474 RESID 64 (E): C 172.458 172.458 175.646 -3.188 RESID 64 (E): CA 55.717 55.717 55.701 0.016 RESID 64 (E): CB 23.352 23.352 30.822 -7.470 RESID 64 (E): H 9.263 9.263 8.093 1.170 RESID 65 (S): N 115.343 115.343 115.452 -0.109 RESID 65 (S): HA 4.530 4.530 4.499 0.031 RESID 65 (S): C 169.283 169.283 174.001 -4.718 RESID 65 (S): CA 58.417 58.417 59.643 -1.226 RESID 65 (S): CB 62.184 62.184 63.840 -1.655 RESID 65 (S): H 7.749 7.749 7.781 -0.032 RESID 66 (T): N 117.280 117.280 118.488 -1.208 RESID 66 (T): HA 5.187 5.187 4.999 0.188 RESID 66 (T): C 170.924 170.924 174.193 -3.269 RESID 66 (T): CA 59.839 59.839 62.455 -2.616 RESID 66 (T): CB 67.484 67.484 69.858 -2.374 RESID 66 (T): H 8.643 8.643 8.446 0.197 RESID 67 (L): N 128.021 128.021 127.586 0.435 RESID 67 (L): HA 5.001 5.001 4.903 0.098 RESID 67 (L): C 172.619 172.619 175.462 -2.843 RESID 67 (L): CA 51.194 51.194 54.128 -2.934 RESID 67 (L): CB 41.840 41.840 45.410 -3.570 RESID 67 (L): H 9.371 9.371 9.328 0.043 RESID 68 (H): N 118.799 118.799 121.088 -2.289 RESID 68 (H): HA 5.079 5.079 5.183 -0.104 RESID 68 (H): C 170.775 170.775 174.324 -3.549 RESID 68 (H): CA 53.123 53.123 55.166 -2.042 RESID 68 (H): CB 29.299 29.299 29.960 -0.661 RESID 68 (H): H 9.153 9.153 9.440 -0.287 RESID 69 (L): N 123.850 123.850 127.317 -3.467 RESID 69 (L): HA 5.103 5.103 5.023 0.080 RESID 69 (L): C 172.631 172.631 175.017 -2.386 RESID 69 (L): CA 51.018 51.018 54.317 -3.299 RESID 69 (L): CB 41.605 41.605 43.830 -2.225 RESID 69 (L): H 8.228 8.228 9.134 -0.906 RESID 70 (V): N 126.798 126.798 126.902 -0.104 RESID 70 (V): CA 57.924 57.924 60.695 -2.771 RESID 70 (V): CB 32.129 32.129 34.678 -2.549 RESID 70 (V): H 9.104 9.104 9.306 -0.202 RESID 71 (L): N 123.291 123.291 124.776 -1.485 RESID 71 (L): HA 4.924 4.924 4.892 0.032 RESID 71 (L): C 175.094 175.094 176.336 -1.242 RESID 71 (L): CA 51.286 51.286 53.630 -2.344 RESID 71 (L): CB 40.046 40.046 43.450 -3.404 RESID 71 (L): H 8.092 8.092 8.467 -0.375 RESID 72 (R): N 123.645 123.645 125.017 -1.372 RESID 72 (R): HA 4.187 4.187 4.475 -0.288 RESID 72 (R): C 172.602 172.602 175.307 -2.705 RESID 72 (R): CA 52.984 52.984 55.057 -2.074 RESID 72 (R): CB 28.598 28.598 32.004 -3.406 RESID 72 (R): H 8.530 8.530 8.064 0.466 RESID 73 (L): N 124.507 124.507 120.527 3.980 RESID 73 (L): HA 4.298 4.298 4.109 0.189 RESID 73 (L): C 174.677 174.677 175.936 -1.259 RESID 73 (L): CA 52.180 52.180 56.033 -3.853 RESID 73 (L): CB 39.729 39.729 42.275 -2.546 RESID 73 (L): H 8.293 8.293 8.481 -0.188 RESID 74 (R): N 121.922 121.922 124.153 -2.231 RESID 74 (R): HA 4.213 4.213 4.495 -0.282 RESID 74 (R): C 174.093 174.093 176.345 -2.252 RESID 74 (R): CA 53.793 53.793 55.325 -1.532 RESID 74 (R): CB 27.972 27.972 31.580 -3.608 RESID 74 (R): H 8.358 8.358 8.114 0.244 RESID 75 (G): N 111.019 111.019 110.176 0.843 RESID 75 (G): C 170.901 170.901 175.419 -4.518 RESID 75 (G): CA 42.518 42.518 46.023 -3.505 RESID 75 (G): H 8.413 8.413 9.094 -0.681 N HA C CA CB H RESID 3 (I): 1.207 -0.337 -4.016 -2.482 -1.544 0.010 RESID 4 (F): 0.800 0.377 -2.771 -3.590 -3.911 0.174 RESID 5 (V): -1.308 -0.099 -2.937 -3.935 -2.032 0.490 RESID 6 (K): -1.146 -0.007 -1.797 -3.163 -3.831 -0.389 RESID 7 (T): 0.132 -0.409 -2.229 -1.308 -3.753 0.438 RESID 8 (L): 1.013 -0.036 -2.033 -2.368 -1.755 0.106 RESID 9 (T): -2.812 0.099 -5.114 -3.104 -3.449 -0.111 RESID 10 (G): -1.343 ----- -2.830 -2.871 ----- -0.468 RESID 11 (K): -0.427 0.003 -2.754 -2.623 -2.039 -0.267 RESID 12 (T): -2.924 0.120 -2.829 -1.987 -1.773 0.113 RESID 13 (I): -1.412 0.052 -2.916 -2.944 -0.364 0.635 RESID 14 (T): -2.476 -0.161 -3.126 -2.611 -2.733 0.147 RESID 15 (L): -0.536 ----- ----- -2.657 -2.402 0.659 RESID 16 (E): 1.602 0.163 -3.246 -2.850 -2.737 -0.419 RESID 17 (V): -2.340 0.103 -3.357 -3.589 -1.583 0.717 RESID 18 (E): -0.431 ----- ----- -3.394 -2.334 -0.433 RESID 19 (P): ----- -0.410 -3.848 -1.509 -2.463 ----- RESID 20 (S): -7.102 -0.241 -2.713 -2.959 -2.955 -0.911 RESID 21 (D): -1.455 -0.109 -1.934 -1.134 -0.824 0.212 RESID 22 (T): -2.834 0.608 -2.790 -4.811 -1.745 0.281 RESID 23 (I): -2.373 ----- ----- -4.590 -3.404 -0.356 RESID 24 (E): ----- -0.182 -2.922 -1.851 -3.269 ----- RESID 25 (N): 3.279 -0.244 -2.199 -2.594 -2.748 -0.597 RESID 26 (A): 0.274 -0.164 -3.021 -2.028 -5.233 -0.214 RESID 27 (K): -1.761 0.475 -0.965 -3.083 -1.229 0.040 RESID 28 (A): 2.426 -0.007 -1.749 -2.478 -3.346 0.596 RESID 29 (K): 0.277 0.105 -1.643 -2.400 -1.942 0.263 RESID 30 (I): 1.948 ----- -1.949 -1.533 -3.866 0.350 RESID 31 (Q): 2.759 -0.260 -2.227 -2.356 -3.333 0.676 RESID 32 (D): 1.826 -0.213 -2.878 -1.677 -2.388 0.038 RESID 33 (K): -2.999 -0.083 -3.038 -2.254 -2.571 -0.232 RESID 34 (E): -1.410 0.028 -1.939 -3.889 -0.566 0.211 RESID 35 (G): -0.466 ----- -3.128 -2.346 ----- 0.069 RESID 36 (I): -3.109 ----- ----- ----- ----- -0.586 RESID 38 (P): ----- ----- -2.677 -16.844 -1.631 ----- RESID 39 (D): -3.509 -0.193 -2.914 -3.111 -3.204 -0.248 RESID 40 (Q): 1.014 -0.197 -1.972 -2.312 -2.504 -0.593 RESID 41 (Q): -1.491 -0.498 -1.483 -1.587 -2.290 0.057 RESID 42 (R): -0.502 -0.322 -2.799 -2.635 -4.650 -0.333 RESID 43 (L): -2.579 0.338 -2.672 -4.037 -0.868 -0.121 RESID 44 (I): -1.793 0.076 -0.915 -3.327 -3.125 -0.251 RESID 45 (F): -0.537 0.157 -2.434 -3.265 -2.217 -0.336 RESID 46 (A): -27.250 0.180 -3.215 -2.548 -2.979 0.613 RESID 47 (G): 0.879 ----- -3.370 -2.468 ----- -0.148 RESID 48 (K): 0.414 0.025 -3.574 -3.276 -2.031 -0.048 RESID 49 (Q): -1.078 0.047 -2.677 -2.430 -3.649 -0.159 RESID 50 (L): -2.573 -0.433 -2.783 -2.559 -3.231 0.412 RESID 51 (E): -0.263 -0.109 -3.243 -1.654 -2.641 -0.219 RESID 52 (D): -1.302 -0.590 ----- -1.032 -2.116 -0.553 RESID 53 (G): ----- ----- -2.322 -2.387 ----- ----- RESID 54 (R): -3.582 0.032 -3.395 -2.572 -0.538 -0.435 RESID 55 (T): -1.697 0.401 -2.358 -2.626 -2.220 -0.194 RESID 56 (L): -1.802 -0.025 -0.278 -2.222 -4.362 -0.742 RESID 57 (S): -0.354 -0.057 -1.536 -2.833 -3.208 0.381 RESID 58 (D): 1.070 -0.120 -2.951 -1.901 -2.762 0.078 RESID 59 (Y): -0.919 0.180 -2.630 -3.673 -2.109 -0.556 RESID 60 (N): 2.306 -0.121 -3.647 -2.545 -1.912 0.355 RESID 61 (I): -0.828 -0.419 -4.333 -2.429 -4.087 -0.911 RESID 62 (Q): -0.790 -0.038 -3.008 -4.252 -0.211 -0.197 RESID 63 (K): 2.277 -0.411 -3.592 -2.727 -2.720 -0.199 RESID 64 (E): -2.322 -1.474 -3.188 0.016 -7.470 1.170 RESID 65 (S): -0.109 0.031 -4.718 -1.226 -1.655 -0.032 RESID 66 (T): -1.208 0.188 -3.269 -2.616 -2.374 0.197 RESID 67 (L): 0.435 0.098 -2.843 -2.934 -3.570 0.043 RESID 68 (H): -2.289 -0.104 -3.549 -2.042 -0.661 -0.287 RESID 69 (L): -3.467 0.080 -2.386 -3.299 -2.225 -0.906 RESID 70 (V): -0.104 ----- ----- -2.771 -2.549 -0.202 RESID 71 (L): -1.485 0.032 -1.242 -2.344 -3.404 -0.375 RESID 72 (R): -1.372 -0.288 -2.705 -2.074 -3.406 0.466 RESID 73 (L): 3.980 0.189 -1.259 -3.853 -2.546 -0.188 RESID 74 (R): -2.231 -0.282 -2.252 -1.532 -3.608 0.244 RESID 75 (G): 0.843 ----- -4.518 -3.505 ----- -0.681 DATA CS_STAT_INFO N RMS: 3.919 ppm Count: 69 Average Difference: 1.035 +/- 3.808 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 66 Average Difference: 0.052 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 2.841 ppm Count: 67 Average Difference: 2.687 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 3.382 ppm Count: 72 Average Difference: 2.821 +/- 1.878 ppm DATA CS_STAT_INFO CB RMS: 2.904 ppm Count: 67 Average Difference: 2.641 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 69 Average Difference: 0.046 +/- 0.436 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 121.215 1.629 RESID 2 (Q): HA 5.175 5.175 4.525 0.650 RESID 2 (Q): C 173.044 173.044 175.475 -2.431 RESID 2 (Q): CA 52.349 52.349 57.143 -4.794 RESID 2 (Q): CB 27.798 27.798 29.547 -1.749 RESID 2 (Q): H 8.830 8.830 8.182 0.648 RESID 3 (I): N 115.593 115.593 111.812 3.781 RESID 3 (I): HA 4.062 4.062 4.346 -0.284 RESID 3 (I): C 169.741 169.741 173.530 -3.789 RESID 3 (I): CA 56.746 56.746 60.259 -3.513 RESID 3 (I): CB 38.972 38.972 41.562 -2.591 RESID 3 (I): H 8.271 8.271 7.580 0.691 RESID 4 (F): N 118.748 118.748 118.041 0.707 RESID 4 (F): HA 5.522 5.522 5.177 0.345 RESID 4 (F): C 172.315 172.315 174.518 -2.203 RESID 4 (F): CA 52.589 52.589 56.387 -3.798 RESID 4 (F): CB 38.581 38.581 42.960 -4.379 RESID 4 (F): H 8.567 8.567 8.744 -0.177 RESID 5 (V): N 121.330 121.330 123.438 -2.108 RESID 5 (V): HA 4.650 4.650 4.889 -0.239 RESID 5 (V): C 172.057 172.057 175.167 -3.110 RESID 5 (V): CA 57.736 57.736 60.480 -2.744 RESID 5 (V): CB 31.447 31.447 33.697 -2.250 RESID 5 (V): H 9.265 9.265 8.789 0.476 RESID 6 (K): N 127.748 127.748 128.636 -0.888 RESID 6 (K): HA 5.198 5.198 4.928 0.270 RESID 6 (K): C 174.397 174.397 176.150 -1.753 RESID 6 (K): CA 51.909 51.909 54.363 -2.454 RESID 6 (K): CB 31.628 31.628 34.139 -2.511 RESID 6 (K): H 8.877 8.877 9.250 -0.373 RESID 7 (T): N 115.238 115.238 115.081 0.157 RESID 7 (T): HA 4.834 4.834 4.790 0.044 RESID 7 (T): C 174.188 174.188 176.607 -2.419 RESID 7 (T): CA 57.716 57.716 59.464 -1.748 RESID 7 (T): CB 67.853 67.853 71.280 -3.427 RESID 7 (T): H 8.665 8.665 8.120 0.545 RESID 8 (L): N 121.464 121.464 120.723 0.741 RESID 8 (L): HA 4.214 4.214 4.314 -0.100 RESID 8 (L): C 176.092 176.092 178.159 -2.067 RESID 8 (L): CA 54.818 54.818 57.441 -2.623 RESID 8 (L): CB 39.197 39.197 40.839 -1.642 RESID 8 (L): H 9.081 9.081 8.912 0.169 RESID 9 (T): N 105.883 105.883 109.989 -4.106 RESID 9 (T): HA 4.501 4.501 4.373 0.128 RESID 9 (T): C 170.883 170.883 176.210 -5.327 RESID 9 (T): CA 58.697 58.697 61.674 -2.977 RESID 9 (T): CB 66.378 66.378 69.328 -2.950 RESID 9 (T): H 7.576 7.576 7.594 -0.018 RESID 10 (G): N 109.808 109.808 110.887 -1.079 RESID 10 (G): C 171.238 171.238 174.501 -3.263 RESID 10 (G): CA 42.672 42.672 45.568 -2.896 RESID 10 (G): H 7.715 7.715 7.923 -0.208 RESID 11 (K): N 121.909 121.909 122.488 -0.579 RESID 11 (K): HA 4.260 4.260 4.324 -0.064 RESID 11 (K): C 173.006 173.006 175.782 -2.776 RESID 11 (K): CA 53.587 53.587 56.092 -2.505 RESID 11 (K): CB 30.713 30.713 32.757 -2.043 RESID 11 (K): H 7.203 7.203 7.435 -0.232 RESID 12 (T): N 120.562 120.562 123.298 -2.736 RESID 12 (T): HA 4.955 4.955 4.783 0.172 RESID 12 (T): C 171.569 171.569 174.667 -3.098 RESID 12 (T): CA 59.745 59.745 61.890 -2.145 RESID 12 (T): CB 67.013 67.013 68.598 -1.585 RESID 12 (T): H 8.569 8.569 8.426 0.143 RESID 13 (I): N 127.751 127.751 128.173 -0.422 RESID 13 (I): HA 4.435 4.435 4.391 0.044 RESID 13 (I): C 172.459 172.459 175.383 -2.924 RESID 13 (I): CA 57.259 57.259 60.419 -3.159 RESID 13 (I): CB 38.142 38.142 38.117 0.025 RESID 13 (I): H 9.486 9.486 9.038 0.448 RESID 14 (T): N 121.157 121.157 124.575 -3.418 RESID 14 (T): HA 4.881 4.881 4.769 0.112 RESID 14 (T): C 170.924 170.924 173.754 -2.830 RESID 14 (T): CA 59.218 59.218 61.685 -2.467 RESID 14 (T): CB 66.959 66.959 69.559 -2.600 RESID 14 (T): H 8.677 8.677 8.468 0.209 RESID 15 (L): N 125.263 125.263 124.112 1.151 RESID 15 (L): CA 50.091 50.091 52.935 -2.845 RESID 15 (L): CB 44.065 44.065 45.885 -1.820 RESID 15 (L): H 8.723 8.723 7.741 0.982 RESID 16 (E): N 123.157 123.157 121.043 2.114 RESID 16 (E): HA 4.829 4.829 4.404 0.425 RESID 16 (E): C 172.992 172.992 174.819 -1.827 RESID 16 (E): CA 52.148 52.148 55.741 -3.593 RESID 16 (E): CB 26.950 26.950 30.465 -3.515 RESID 16 (E): H 8.063 8.063 8.522 -0.459 RESID 17 (V): N 117.580 117.580 119.952 -2.372 RESID 17 (V): HA 4.607 4.607 4.467 0.140 RESID 17 (V): C 171.487 171.487 174.606 -3.119 RESID 17 (V): CA 55.770 55.770 59.600 -3.830 RESID 17 (V): CB 33.896 33.896 35.137 -1.241 RESID 17 (V): H 8.771 8.771 8.070 0.701 RESID 18 (E): N 119.693 119.693 123.659 -3.966 RESID 18 (E): CA 50.107 50.107 52.852 -2.744 RESID 18 (E): CB 27.851 27.851 30.665 -2.814 RESID 18 (E): H 8.666 8.666 9.347 -0.681 RESID 19 (P): HA 4.008 4.008 4.087 -0.079 RESID 19 (P): C 172.569 172.569 177.175 -4.606 RESID 19 (P): CA 62.659 62.659 65.819 -3.160 RESID 19 (P): CB 29.100 29.100 31.856 -2.756 RESID 20 (S): N 103.369 103.369 108.510 -5.141 RESID 20 (S): HA 4.276 4.276 4.379 -0.103 RESID 20 (S): C 171.991 171.991 175.468 -3.477 RESID 20 (S): CA 54.766 54.766 59.623 -4.857 RESID 20 (S): CB 60.697 60.697 61.883 -1.186 RESID 20 (S): H 6.980 6.980 8.118 -1.138 RESID 21 (D): N 123.727 123.727 124.795 -1.068 RESID 21 (D): HA 4.615 4.615 4.739 -0.124 RESID 21 (D): C 173.377 173.377 175.284 -1.907 RESID 21 (D): CA 52.928 52.928 54.018 -1.090 RESID 21 (D): CB 38.218 38.218 38.847 -0.629 RESID 21 (D): H 7.939 7.939 8.472 -0.533 RESID 22 (T): N 108.327 108.327 111.105 -2.778 RESID 22 (T): HA 4.765 4.765 4.168 0.597 RESID 22 (T): C 173.864 173.864 176.641 -2.777 RESID 22 (T): CA 57.170 57.170 61.975 -4.805 RESID 22 (T): CB 68.745 68.745 70.471 -1.726 RESID 22 (T): H 7.838 7.838 7.562 0.276 RESID 23 (I): N 121.289 121.289 123.361 -2.072 RESID 23 (I): CA 59.605 59.605 64.124 -4.519 RESID 23 (I): CB 32.098 32.098 35.539 -3.441 RESID 23 (I): H 8.377 8.377 8.749 -0.372 RESID 24 (E): HA 3.778 3.778 3.929 -0.151 RESID 24 (E): C 176.287 176.287 178.798 -2.511 RESID 24 (E): CA 57.922 57.922 59.628 -1.706 RESID 24 (E): CB 25.951 25.951 29.399 -3.448 RESID 25 (N): N 121.354 121.354 117.967 3.387 RESID 25 (N): HA 4.294 4.294 4.551 -0.257 RESID 25 (N): C 175.381 175.381 177.669 -2.288 RESID 25 (N): CA 53.288 53.288 55.591 -2.303 RESID 25 (N): CB 35.772 35.772 38.608 -2.837 RESID 25 (N): H 7.934 7.934 8.531 -0.597 RESID 26 (A): N 123.210 123.210 122.910 0.300 RESID 26 (A): HA 3.814 3.814 3.984 -0.170 RESID 26 (A): C 176.419 176.419 179.353 -2.934 RESID 26 (A): CA 53.148 53.148 55.175 -2.026 RESID 26 (A): CB 13.219 13.219 18.431 -5.212 RESID 26 (A): H 8.082 8.082 8.233 -0.151 RESID 27 (K): N 116.593 116.593 118.062 -1.469 RESID 27 (K): HA 4.458 4.458 4.164 0.294 RESID 27 (K): C 177.725 177.725 178.651 -0.926 RESID 27 (K): CA 56.376 56.376 59.475 -3.099 RESID 27 (K): CB 31.107 31.107 32.358 -1.251 RESID 27 (K): H 8.435 8.435 8.141 0.294 RESID 28 (A): N 124.181 124.181 122.422 1.759 RESID 28 (A): HA 4.060 4.060 4.153 -0.093 RESID 28 (A): C 177.553 177.553 179.407 -1.854 RESID 28 (A): CA 52.586 52.586 54.789 -2.203 RESID 28 (A): CB 14.926 14.926 18.454 -3.528 RESID 28 (A): H 7.994 7.994 7.456 0.538 RESID 29 (K): N 119.797 119.797 119.288 0.509 RESID 29 (K): HA 4.108 4.108 4.007 0.101 RESID 29 (K): C 177.518 177.518 179.210 -1.692 RESID 29 (K): CA 56.973 56.973 59.580 -2.607 RESID 29 (K): CB 30.513 30.513 32.417 -1.904 RESID 29 (K): H 7.772 7.772 7.400 0.372 RESID 30 (I): N 121.733 121.733 119.466 2.267 RESID 30 (I): C 175.418 175.418 177.116 -1.698 RESID 30 (I): CA 63.402 63.402 65.189 -1.787 RESID 30 (I): CB 34.176 34.176 38.160 -3.984 RESID 30 (I): H 8.116 8.116 7.647 0.469 RESID 31 (Q): N 123.502 123.502 121.433 2.069 RESID 31 (Q): HA 3.717 3.717 4.009 -0.292 RESID 31 (Q): C 176.105 176.105 178.209 -2.104 RESID 31 (Q): CA 57.280 57.280 59.270 -1.990 RESID 31 (Q): CB 24.923 24.923 28.471 -3.549 RESID 31 (Q): H 8.470 8.470 7.957 0.513 RESID 32 (D): N 119.845 119.845 118.312 1.533 RESID 32 (D): HA 4.240 4.240 4.448 -0.208 RESID 32 (D): C 174.580 174.580 177.533 -2.953 RESID 32 (D): CA 54.645 54.645 56.407 -1.762 RESID 32 (D): CB 38.278 38.278 40.644 -2.366 RESID 32 (D): H 7.968 7.968 8.009 -0.041 RESID 33 (K): N 115.538 115.538 118.682 -3.144 RESID 33 (K): HA 4.221 4.221 4.320 -0.099 RESID 33 (K): C 175.061 175.061 178.179 -3.118 RESID 33 (K): CA 55.646 55.646 57.945 -2.299 RESID 33 (K): CB 31.375 31.375 33.880 -2.505 RESID 33 (K): H 7.317 7.317 7.547 -0.230 RESID 34 (E): N 114.381 114.381 116.193 -1.812 RESID 34 (E): HA 4.478 4.478 4.434 0.044 RESID 34 (E): C 175.201 175.201 177.265 -2.064 RESID 34 (E): CA 52.647 52.647 56.609 -3.962 RESID 34 (E): CB 30.534 30.534 31.101 -0.567 RESID 34 (E): H 8.641 8.641 8.505 0.136 RESID 35 (G): N 108.886 108.886 108.849 0.037 RESID 35 (G): C 170.752 170.752 174.258 -3.506 RESID 35 (G): CA 43.318 43.318 45.787 -2.469 RESID 35 (G): H 8.485 8.485 8.422 0.063 RESID 36 (I): N 117.194 117.194 121.790 -4.596 RESID 36 (I): H 7.001 7.001 7.503 -0.502 RESID 38 (P): C 175.477 175.477 178.172 -2.695 RESID 38 (P): CA 48.557 48.557 65.605 -17.048 RESID 38 (P): CB 30.070 30.070 31.753 -1.683 RESID 39 (D): N 113.577 113.577 116.085 -2.508 RESID 39 (D): HA 4.322 4.322 4.426 -0.104 RESID 39 (D): C 174.305 174.305 177.374 -3.069 RESID 39 (D): CA 53.112 53.112 57.149 -4.037 RESID 39 (D): CB 37.063 37.063 40.568 -3.505 RESID 39 (D): H 8.464 8.464 8.426 0.038 RESID 40 (Q): N 116.928 116.928 116.117 0.811 RESID 40 (Q): HA 4.362 4.362 4.502 -0.140 RESID 40 (Q): C 172.581 172.581 174.633 -2.052 RESID 40 (Q): CA 52.949 52.949 55.169 -2.220 RESID 40 (Q): CB 27.400 27.400 29.826 -2.426 RESID 40 (Q): H 7.760 7.760 8.303 -0.543 RESID 41 (Q): N 118.031 118.031 119.058 -1.027 RESID 41 (Q): HA 4.126 4.126 4.597 -0.471 RESID 41 (Q): C 173.403 173.403 175.331 -1.928 RESID 41 (Q): CA 53.876 53.876 55.357 -1.481 RESID 41 (Q): CB 28.849 28.849 30.816 -1.966 RESID 41 (Q): H 7.408 7.408 7.256 0.152 RESID 42 (R): N 123.035 123.035 125.080 -2.045 RESID 42 (R): HA 4.394 4.394 4.697 -0.303 RESID 42 (R): C 171.201 171.201 174.054 -2.853 RESID 42 (R): CA 52.379 52.379 55.036 -2.657 RESID 42 (R): CB 28.878 28.878 33.299 -4.421 RESID 42 (R): H 8.457 8.457 8.817 -0.360 RESID 43 (L): N 124.333 124.333 126.598 -2.265 RESID 43 (L): HA 5.251 5.251 5.204 0.047 RESID 43 (L): C 172.511 172.511 175.721 -3.210 RESID 43 (L): CA 50.339 50.339 54.084 -3.745 RESID 43 (L): CB 42.987 42.987 42.900 0.087 RESID 43 (L): H 8.712 8.712 8.780 -0.068 RESID 44 (I): N 122.410 122.410 123.316 -0.906 RESID 44 (I): HA 4.846 4.846 4.705 0.141 RESID 44 (I): C 173.062 173.062 174.249 -1.187 RESID 44 (I): CA 56.299 56.299 59.934 -3.635 RESID 44 (I): CB 38.425 38.425 41.519 -3.094 RESID 44 (I): H 9.027 9.027 8.961 0.066 RESID 45 (F): N 125.022 125.022 126.123 -1.101 RESID 45 (F): HA 5.107 5.107 5.000 0.107 RESID 45 (F): C 171.853 171.853 174.263 -2.410 RESID 45 (F): CA 53.721 53.721 57.142 -3.421 RESID 45 (F): CB 40.913 40.913 42.972 -2.059 RESID 45 (F): H 8.760 8.760 8.998 -0.238 RESID 46 (A): N 101.024 101.024 129.254 -28.230 RESID 46 (A): HA 3.629 3.629 3.550 0.079 RESID 46 (A): C 174.575 174.575 177.285 -2.710 RESID 46 (A): CA 49.710 49.710 52.998 -3.288 RESID 46 (A): CB 13.728 13.728 16.831 -3.103 RESID 46 (A): H 8.924 8.924 8.534 0.390 RESID 47 (G): N 102.622 102.622 103.152 -0.530 RESID 47 (G): C 171.009 171.009 174.589 -3.580 RESID 47 (G): CA 42.643 42.643 45.354 -2.711 RESID 47 (G): H 8.091 8.091 8.295 -0.204 RESID 48 (K): N 121.881 121.881 121.581 0.300 RESID 48 (K): HA 4.516 4.516 4.543 -0.027 RESID 48 (K): C 171.863 171.863 175.465 -3.602 RESID 48 (K): CA 51.860 51.860 55.243 -3.383 RESID 48 (K): CB 31.726 31.726 34.304 -2.578 RESID 48 (K): H 7.889 7.889 8.021 -0.132 RESID 49 (Q): N 122.956 122.956 124.033 -1.077 RESID 49 (Q): HA 4.423 4.423 4.391 0.032 RESID 49 (Q): C 172.842 172.842 175.755 -2.913 RESID 49 (Q): CA 53.182 53.182 55.674 -2.492 RESID 49 (Q): CB 26.317 26.317 30.111 -3.794 RESID 49 (Q): H 8.568 8.568 8.718 -0.150 RESID 50 (L): N 125.688 125.688 128.181 -2.493 RESID 50 (L): HA 3.936 3.936 4.378 -0.442 RESID 50 (L): C 173.898 173.898 176.813 -2.915 RESID 50 (L): CA 51.622 51.622 54.344 -2.722 RESID 50 (L): CB 38.560 38.560 41.675 -3.115 RESID 50 (L): H 8.469 8.469 7.977 0.492 RESID 51 (E): N 123.295 123.295 123.866 -0.571 RESID 51 (E): HA 4.390 4.390 4.505 -0.115 RESID 51 (E): C 172.755 172.755 175.729 -2.974 RESID 51 (E): CA 53.291 53.291 55.457 -2.166 RESID 51 (E): CB 29.077 29.077 31.431 -2.354 RESID 51 (E): H 8.300 8.300 8.592 -0.292 RESID 52 (D): N 120.648 120.648 121.866 -1.218 RESID 52 (D): HA 3.967 3.967 4.551 -0.584 RESID 52 (D): CA 53.788 53.788 54.758 -0.970 RESID 52 (D): CB 38.031 38.031 40.189 -2.158 RESID 52 (D): H 8.102 8.102 8.666 -0.564 RESID 53 (G): C 172.142 172.142 174.521 -2.379 RESID 53 (G): CA 42.457 42.457 44.859 -2.402 RESID 54 (R): N 119.409 119.409 122.795 -3.386 RESID 54 (R): HA 4.609 4.609 4.710 -0.101 RESID 54 (R): C 172.600 172.600 176.089 -3.489 RESID 54 (R): CA 51.728 51.728 54.384 -2.656 RESID 54 (R): CB 29.778 29.778 30.471 -0.693 RESID 54 (R): H 7.377 7.377 7.811 -0.434 RESID 55 (T): N 108.818 108.818 110.649 -1.831 RESID 55 (T): HA 5.100 5.100 4.867 0.233 RESID 55 (T): C 173.646 173.646 176.020 -2.374 RESID 55 (T): CA 57.137 57.137 59.746 -2.609 RESID 55 (T): CB 69.392 69.392 72.024 -2.632 RESID 55 (T): H 8.722 8.722 8.919 -0.197 RESID 56 (L): N 118.820 118.820 121.014 -2.194 RESID 56 (L): HA 4.003 4.003 4.046 -0.043 RESID 56 (L): C 178.116 178.116 178.716 -0.600 RESID 56 (L): CA 56.212 56.212 58.122 -1.910 RESID 56 (L): CB 37.117 37.117 41.234 -4.117 RESID 56 (L): H 8.274 8.274 8.612 -0.338 RESID 57 (S): N 113.308 113.308 113.418 -0.110 RESID 57 (S): HA 4.156 4.156 4.215 -0.059 RESID 57 (S): C 175.496 175.496 176.500 -1.004 RESID 57 (S): CA 58.303 58.303 61.390 -3.087 RESID 57 (S): CB 59.833 59.833 62.842 -3.009 RESID 57 (S): H 8.460 8.460 8.177 0.283 RESID 58 (D): N 124.730 124.730 123.119 1.611 RESID 58 (D): HA 4.213 4.213 4.443 -0.230 RESID 58 (D): C 174.580 174.580 177.106 -2.526 RESID 58 (D): CA 54.680 54.680 56.005 -1.325 RESID 58 (D): CB 37.616 37.616 40.459 -2.843 RESID 58 (D): H 7.870 7.870 7.967 -0.097 RESID 59 (Y): N 115.818 115.818 117.416 -1.598 RESID 59 (Y): HA 4.570 4.570 4.473 0.097 RESID 59 (Y): C 171.991 171.991 174.406 -2.415 RESID 59 (Y): CA 55.415 55.415 58.217 -2.802 RESID 59 (Y): CB 37.102 37.102 38.516 -1.414 RESID 59 (Y): H 7.201 7.201 7.401 -0.200 RESID 60 (N): N 115.567 115.567 115.735 -0.168 RESID 60 (N): HA 4.272 4.272 4.347 -0.075 RESID 60 (N): C 171.465 171.465 174.772 -3.307 RESID 60 (N): CA 51.490 51.490 54.520 -3.030 RESID 60 (N): CB 34.479 34.479 36.780 -2.301 RESID 60 (N): H 8.111 8.111 7.506 0.605 RESID 61 (I): N 118.803 118.803 117.730 1.073 RESID 61 (I): HA 3.238 3.238 3.759 -0.521 RESID 61 (I): C 171.644 171.644 176.521 -4.877 RESID 61 (I): CA 59.823 59.823 61.694 -1.871 RESID 61 (I): CB 34.075 34.075 37.759 -3.684 RESID 61 (I): H 7.054 7.054 7.628 -0.574 RESID 62 (Q): N 125.162 125.162 125.276 -0.114 RESID 62 (Q): HA 4.418 4.418 4.463 -0.045 RESID 62 (Q): C 172.617 172.617 175.618 -3.001 RESID 62 (Q): CA 50.846 50.846 55.180 -4.334 RESID 62 (Q): CB 29.645 29.645 30.014 -0.369 RESID 62 (Q): H 7.590 7.590 7.927 -0.337 RESID 63 (K): N 120.584 120.584 117.687 2.897 RESID 63 (K): HA 3.856 3.856 4.395 -0.539 RESID 63 (K): C 173.326 173.326 176.568 -3.242 RESID 63 (K): CA 55.335 55.335 57.349 -2.014 RESID 63 (K): CB 29.776 29.776 33.009 -3.233 RESID 63 (K): H 8.388 8.388 8.450 -0.062 RESID 64 (E): N 115.246 115.246 117.723 -2.477 RESID 64 (E): HA 3.246 3.246 4.654 -1.408 RESID 64 (E): C 172.458 172.458 175.841 -3.383 RESID 64 (E): CA 55.717 55.717 55.501 0.216 RESID 64 (E): CB 23.352 23.352 30.711 -7.359 RESID 64 (E): H 9.263 9.263 8.040 1.223 RESID 65 (S): N 115.343 115.343 116.436 -1.093 RESID 65 (S): HA 4.530 4.530 4.414 0.116 RESID 65 (S): C 169.283 169.283 173.743 -4.460 RESID 65 (S): CA 58.417 58.417 60.072 -1.655 RESID 65 (S): CB 62.184 62.184 63.858 -1.674 RESID 65 (S): H 7.749 7.749 7.960 -0.211 RESID 66 (T): N 117.280 117.280 123.290 -6.010 RESID 66 (T): HA 5.187 5.187 4.966 0.221 RESID 66 (T): C 170.924 170.924 174.218 -3.294 RESID 66 (T): CA 59.839 59.839 62.637 -2.798 RESID 66 (T): CB 67.484 67.484 69.590 -2.106 RESID 66 (T): H 8.643 8.643 8.395 0.248 RESID 67 (L): N 128.021 128.021 129.033 -1.012 RESID 67 (L): HA 5.001 5.001 4.859 0.142 RESID 67 (L): C 172.619 172.619 175.824 -3.205 RESID 67 (L): CA 51.194 51.194 54.023 -2.829 RESID 67 (L): CB 41.840 41.840 44.319 -2.479 RESID 67 (L): H 9.371 9.371 9.229 0.142 RESID 68 (H): N 118.799 118.799 120.648 -1.849 RESID 68 (H): HA 5.079 5.079 5.060 0.019 RESID 68 (H): C 170.775 170.775 174.470 -3.695 RESID 68 (H): CA 53.123 53.123 55.897 -2.774 RESID 68 (H): CB 29.299 29.299 30.720 -1.421 RESID 68 (H): H 9.153 9.153 9.177 -0.024 RESID 69 (L): N 123.850 123.850 127.658 -3.808 RESID 69 (L): HA 5.103 5.103 4.856 0.247 RESID 69 (L): C 172.631 172.631 174.950 -2.319 RESID 69 (L): CA 51.018 51.018 54.402 -3.384 RESID 69 (L): CB 41.605 41.605 43.066 -1.461 RESID 69 (L): H 8.228 8.228 9.140 -0.912 RESID 70 (V): N 126.798 126.798 128.073 -1.275 RESID 70 (V): CA 57.924 57.924 60.289 -2.365 RESID 70 (V): CB 32.129 32.129 33.815 -1.686 RESID 70 (V): H 9.104 9.104 9.238 -0.134 RESID 71 (L): N 123.291 123.291 124.521 -1.230 RESID 71 (L): HA 4.924 4.924 5.069 -0.145 RESID 71 (L): C 175.094 175.094 176.424 -1.330 RESID 71 (L): CA 51.286 51.286 53.024 -1.738 RESID 71 (L): CB 40.046 40.046 43.181 -3.135 RESID 71 (L): H 8.092 8.092 8.310 -0.218 RESID 72 (R): N 123.645 123.645 124.948 -1.303 RESID 72 (R): HA 4.187 4.187 4.490 -0.303 RESID 72 (R): C 172.602 172.602 175.191 -2.589 RESID 72 (R): CA 52.984 52.984 55.735 -2.751 RESID 72 (R): CB 28.598 28.598 30.887 -2.289 RESID 72 (R): H 8.530 8.530 8.544 -0.014 RESID 73 (L): N 124.507 124.507 124.912 -0.405 RESID 73 (L): HA 4.298 4.298 4.708 -0.410 RESID 73 (L): C 174.677 174.677 176.325 -1.648 RESID 73 (L): CA 52.180 52.180 53.670 -1.490 RESID 73 (L): CB 39.729 39.729 43.867 -4.138 RESID 73 (L): H 8.293 8.293 8.415 -0.122 RESID 74 (R): N 121.922 121.922 119.998 1.924 RESID 74 (R): HA 4.213 4.213 4.714 -0.501 RESID 74 (R): C 174.093 174.093 175.035 -0.942 RESID 74 (R): CA 53.793 53.793 55.599 -1.806 RESID 74 (R): CB 27.972 27.972 31.575 -3.603 RESID 74 (R): H 8.358 8.358 8.357 0.001 RESID 75 (G): N 111.019 111.019 110.475 0.544 RESID 75 (G): C 170.901 170.901 174.154 -3.253 RESID 75 (G): CA 42.518 42.518 44.425 -1.907 RESID 75 (G): H 8.413 8.413 8.346 0.067 N HA C CA CB H RESID 3 (I): 3.781 -0.284 -3.789 -3.513 -2.591 0.691 RESID 4 (F): 0.707 0.345 -2.203 -3.798 -4.379 -0.177 RESID 5 (V): -2.108 -0.239 -3.110 -2.744 -2.250 0.476 RESID 6 (K): -0.888 0.270 -1.753 -2.454 -2.511 -0.373 RESID 7 (T): 0.157 0.044 -2.419 -1.748 -3.427 0.545 RESID 8 (L): 0.741 -0.100 -2.067 -2.623 -1.642 0.169 RESID 9 (T): -4.106 0.128 -5.327 -2.977 -2.950 -0.018 RESID 10 (G): -1.079 ----- -3.263 -2.896 ----- -0.208 RESID 11 (K): -0.579 -0.064 -2.776 -2.505 -2.043 -0.232 RESID 12 (T): -2.736 0.172 -3.098 -2.145 -1.585 0.143 RESID 13 (I): -0.422 0.044 -2.924 -3.159 0.025 0.448 RESID 14 (T): -3.418 0.112 -2.830 -2.467 -2.600 0.209 RESID 15 (L): 1.151 ----- ----- -2.845 -1.820 0.982 RESID 16 (E): 2.114 0.425 -1.827 -3.593 -3.515 -0.459 RESID 17 (V): -2.372 0.140 -3.119 -3.830 -1.241 0.701 RESID 18 (E): -3.966 ----- ----- -2.744 -2.814 -0.681 RESID 19 (P): ----- -0.079 -4.606 -3.160 -2.756 ----- RESID 20 (S): -5.141 -0.103 -3.477 -4.857 -1.186 -1.138 RESID 21 (D): -1.068 -0.124 -1.907 -1.090 -0.629 -0.533 RESID 22 (T): -2.778 0.597 -2.777 -4.805 -1.726 0.276 RESID 23 (I): -2.072 ----- ----- -4.519 -3.441 -0.372 RESID 24 (E): ----- -0.151 -2.511 -1.706 -3.448 ----- RESID 25 (N): 3.387 -0.257 -2.288 -2.303 -2.837 -0.597 RESID 26 (A): 0.300 -0.170 -2.934 -2.026 -5.212 -0.151 RESID 27 (K): -1.469 0.294 -0.926 -3.099 -1.251 0.294 RESID 28 (A): 1.759 -0.093 -1.854 -2.203 -3.528 0.538 RESID 29 (K): 0.509 0.101 -1.692 -2.607 -1.904 0.372 RESID 30 (I): 2.267 ----- -1.698 -1.787 -3.984 0.469 RESID 31 (Q): 2.069 -0.292 -2.104 -1.990 -3.549 0.513 RESID 32 (D): 1.533 -0.208 -2.953 -1.762 -2.366 -0.041 RESID 33 (K): -3.144 -0.099 -3.118 -2.299 -2.505 -0.230 RESID 34 (E): -1.812 0.044 -2.064 -3.962 -0.567 0.136 RESID 35 (G): 0.037 ----- -3.506 -2.469 ----- 0.063 RESID 36 (I): -4.596 ----- ----- ----- ----- -0.502 RESID 38 (P): ----- ----- -2.695 -17.048 -1.683 ----- RESID 39 (D): -2.508 -0.104 -3.069 -4.037 -3.505 0.038 RESID 40 (Q): 0.811 -0.140 -2.052 -2.220 -2.426 -0.543 RESID 41 (Q): -1.027 -0.471 -1.928 -1.481 -1.966 0.152 RESID 42 (R): -2.045 -0.303 -2.853 -2.657 -4.421 -0.360 RESID 43 (L): -2.265 0.047 -3.210 -3.745 0.087 -0.068 RESID 44 (I): -0.906 0.141 -1.187 -3.635 -3.094 0.066 RESID 45 (F): -1.101 0.107 -2.410 -3.421 -2.059 -0.238 RESID 46 (A): -28.230 0.079 -2.710 -3.288 -3.103 0.390 RESID 47 (G): -0.530 ----- -3.580 -2.711 ----- -0.204 RESID 48 (K): 0.300 -0.027 -3.602 -3.383 -2.578 -0.132 RESID 49 (Q): -1.077 0.032 -2.913 -2.492 -3.794 -0.150 RESID 50 (L): -2.493 -0.442 -2.915 -2.722 -3.115 0.492 RESID 51 (E): -0.571 -0.115 -2.974 -2.166 -2.354 -0.292 RESID 52 (D): -1.218 -0.584 ----- -0.970 -2.158 -0.564 RESID 53 (G): ----- ----- -2.379 -2.402 ----- ----- RESID 54 (R): -3.386 -0.101 -3.489 -2.656 -0.693 -0.434 RESID 55 (T): -1.831 0.233 -2.374 -2.609 -2.632 -0.197 RESID 56 (L): -2.194 -0.043 -0.600 -1.910 -4.117 -0.338 RESID 57 (S): -0.110 -0.059 -1.004 -3.087 -3.009 0.283 RESID 58 (D): 1.611 -0.230 -2.526 -1.325 -2.843 -0.097 RESID 59 (Y): -1.598 0.097 -2.415 -2.802 -1.414 -0.200 RESID 60 (N): -0.168 -0.075 -3.307 -3.030 -2.301 0.605 RESID 61 (I): 1.073 -0.521 -4.877 -1.871 -3.684 -0.574 RESID 62 (Q): -0.114 -0.045 -3.001 -4.334 -0.369 -0.337 RESID 63 (K): 2.897 -0.539 -3.242 -2.014 -3.233 -0.062 RESID 64 (E): -2.477 -1.408 -3.383 0.216 -7.359 1.223 RESID 65 (S): -1.093 0.116 -4.460 -1.655 -1.674 -0.211 RESID 66 (T): -6.010 0.221 -3.294 -2.798 -2.106 0.248 RESID 67 (L): -1.012 0.142 -3.205 -2.829 -2.479 0.142 RESID 68 (H): -1.849 0.019 -3.695 -2.774 -1.421 -0.024 RESID 69 (L): -3.808 0.247 -2.319 -3.384 -1.461 -0.912 RESID 70 (V): -1.275 ----- ----- -2.365 -1.686 -0.134 RESID 71 (L): -1.230 -0.145 -1.330 -1.738 -3.135 -0.218 RESID 72 (R): -1.303 -0.303 -2.589 -2.751 -2.289 -0.014 RESID 73 (L): -0.405 -0.410 -1.648 -1.490 -4.138 -0.122 RESID 74 (R): 1.924 -0.501 -0.942 -1.806 -3.603 0.001 RESID 75 (G): 0.544 ----- -3.253 -1.907 ----- 0.067 DATA CS_STAT_INFO N RMS: 4.033 ppm Count: 69 Average Difference: 1.251 +/- 3.863 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 66 Average Difference: 0.046 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 2.847 ppm Count: 67 Average Difference: 2.698 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 3.456 ppm Count: 72 Average Difference: 2.872 +/- 1.935 ppm DATA CS_STAT_INFO CB RMS: 2.821 ppm Count: 67 Average Difference: 2.534 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 69 Average Difference: 0.011 +/- 0.434 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 120.607 2.237 RESID 2 (Q): HA 5.175 5.175 4.531 0.644 RESID 2 (Q): C 173.044 173.044 175.790 -2.746 RESID 2 (Q): CA 52.349 52.349 57.049 -4.700 RESID 2 (Q): CB 27.798 27.798 29.520 -1.722 RESID 2 (Q): H 8.830 8.830 8.313 0.517 RESID 3 (I): N 115.593 115.593 111.009 4.584 RESID 3 (I): HA 4.062 4.062 4.488 -0.426 RESID 3 (I): C 169.741 169.741 173.714 -3.973 RESID 3 (I): CA 56.746 56.746 59.642 -2.896 RESID 3 (I): CB 38.972 38.972 41.724 -2.752 RESID 3 (I): H 8.271 8.271 7.576 0.695 RESID 4 (F): N 118.748 118.748 118.081 0.667 RESID 4 (F): HA 5.522 5.522 5.195 0.327 RESID 4 (F): C 172.315 172.315 174.822 -2.507 RESID 4 (F): CA 52.589 52.589 56.443 -3.854 RESID 4 (F): CB 38.581 38.581 42.797 -4.216 RESID 4 (F): H 8.567 8.567 8.369 0.198 RESID 5 (V): N 121.330 121.330 123.538 -2.208 RESID 5 (V): HA 4.650 4.650 4.738 -0.088 RESID 5 (V): C 172.057 172.057 174.948 -2.891 RESID 5 (V): CA 57.736 57.736 61.432 -3.696 RESID 5 (V): CB 31.447 31.447 34.803 -3.356 RESID 5 (V): H 9.265 9.265 8.948 0.317 RESID 6 (K): N 127.748 127.748 128.037 -0.289 RESID 6 (K): HA 5.198 5.198 4.764 0.434 RESID 6 (K): C 174.397 174.397 176.199 -1.802 RESID 6 (K): CA 51.909 51.909 54.514 -2.604 RESID 6 (K): CB 31.628 31.628 33.675 -2.047 RESID 6 (K): H 8.877 8.877 9.215 -0.338 RESID 7 (T): N 115.238 115.238 114.143 1.095 RESID 7 (T): HA 4.834 4.834 5.077 -0.243 RESID 7 (T): C 174.188 174.188 176.724 -2.536 RESID 7 (T): CA 57.716 57.716 59.606 -1.890 RESID 7 (T): CB 67.853 67.853 71.410 -3.557 RESID 7 (T): H 8.665 8.665 7.980 0.685 RESID 8 (L): N 121.464 121.464 119.926 1.538 RESID 8 (L): HA 4.214 4.214 4.347 -0.133 RESID 8 (L): C 176.092 176.092 177.944 -1.852 RESID 8 (L): CA 54.818 54.818 57.089 -2.271 RESID 8 (L): CB 39.197 39.197 41.569 -2.372 RESID 8 (L): H 9.081 9.081 8.901 0.180 RESID 9 (T): N 105.883 105.883 110.706 -4.823 RESID 9 (T): HA 4.501 4.501 4.408 0.093 RESID 9 (T): C 170.883 170.883 176.172 -5.289 RESID 9 (T): CA 58.697 58.697 61.003 -2.306 RESID 9 (T): CB 66.378 66.378 69.327 -2.949 RESID 9 (T): H 7.576 7.576 7.637 -0.061 RESID 10 (G): N 109.808 109.808 110.930 -1.122 RESID 10 (G): C 171.238 171.238 174.492 -3.254 RESID 10 (G): CA 42.672 42.672 45.630 -2.958 RESID 10 (G): H 7.715 7.715 7.824 -0.109 RESID 11 (K): N 121.909 121.909 123.458 -1.549 RESID 11 (K): HA 4.260 4.260 4.321 -0.061 RESID 11 (K): C 173.006 173.006 175.818 -2.812 RESID 11 (K): CA 53.587 53.587 56.256 -2.669 RESID 11 (K): CB 30.713 30.713 32.715 -2.002 RESID 11 (K): H 7.203 7.203 7.435 -0.232 RESID 12 (T): N 120.562 120.562 123.119 -2.557 RESID 12 (T): HA 4.955 4.955 4.795 0.160 RESID 12 (T): C 171.569 171.569 174.751 -3.182 RESID 12 (T): CA 59.745 59.745 62.190 -2.445 RESID 12 (T): CB 67.013 67.013 68.838 -1.825 RESID 12 (T): H 8.569 8.569 8.426 0.143 RESID 13 (I): N 127.751 127.751 128.458 -0.707 RESID 13 (I): HA 4.435 4.435 4.363 0.072 RESID 13 (I): C 172.459 172.459 175.463 -3.004 RESID 13 (I): CA 57.259 57.259 60.303 -3.044 RESID 13 (I): CB 38.142 38.142 38.290 -0.148 RESID 13 (I): H 9.486 9.486 9.138 0.348 RESID 14 (T): N 121.157 121.157 123.392 -2.235 RESID 14 (T): HA 4.881 4.881 4.917 -0.036 RESID 14 (T): C 170.924 170.924 174.184 -3.260 RESID 14 (T): CA 59.218 59.218 61.166 -1.948 RESID 14 (T): CB 66.959 66.959 69.402 -2.443 RESID 14 (T): H 8.677 8.677 8.455 0.222 RESID 15 (L): N 125.263 125.263 125.022 0.241 RESID 15 (L): CA 50.091 50.091 53.399 -3.308 RESID 15 (L): CB 44.065 44.065 45.639 -1.574 RESID 15 (L): H 8.723 8.723 7.859 0.864 RESID 16 (E): N 123.157 123.157 120.841 2.316 RESID 16 (E): HA 4.829 4.829 4.682 0.147 RESID 16 (E): C 172.992 172.992 174.980 -1.988 RESID 16 (E): CA 52.148 52.148 55.918 -3.770 RESID 16 (E): CB 26.950 26.950 30.087 -3.136 RESID 16 (E): H 8.063 8.063 8.585 -0.522 RESID 17 (V): N 117.580 117.580 118.626 -1.046 RESID 17 (V): HA 4.607 4.607 4.601 0.006 RESID 17 (V): C 171.487 171.487 174.883 -3.396 RESID 17 (V): CA 55.770 55.770 60.037 -4.267 RESID 17 (V): CB 33.896 33.896 35.846 -1.950 RESID 17 (V): H 8.771 8.771 8.223 0.548 RESID 18 (E): N 119.693 119.693 124.275 -4.582 RESID 18 (E): CA 50.107 50.107 53.060 -2.953 RESID 18 (E): CB 27.851 27.851 30.977 -3.126 RESID 18 (E): H 8.666 8.666 9.314 -0.648 RESID 19 (P): HA 4.008 4.008 4.083 -0.075 RESID 19 (P): C 172.569 172.569 177.623 -5.054 RESID 19 (P): CA 62.659 62.659 66.118 -3.459 RESID 19 (P): CB 29.100 29.100 31.861 -2.761 RESID 20 (S): N 103.369 103.369 108.413 -5.044 RESID 20 (S): HA 4.276 4.276 4.368 -0.092 RESID 20 (S): C 171.991 171.991 175.290 -3.299 RESID 20 (S): CA 54.766 54.766 59.266 -4.500 RESID 20 (S): CB 60.697 60.697 62.180 -1.483 RESID 20 (S): H 6.980 6.980 8.069 -1.089 RESID 21 (D): N 123.727 123.727 124.554 -0.827 RESID 21 (D): HA 4.615 4.615 4.731 -0.116 RESID 21 (D): C 173.377 173.377 175.218 -1.841 RESID 21 (D): CA 52.928 52.928 53.791 -0.863 RESID 21 (D): CB 38.218 38.218 39.153 -0.935 RESID 21 (D): H 7.939 7.939 8.531 -0.592 RESID 22 (T): N 108.327 108.327 111.458 -3.131 RESID 22 (T): HA 4.765 4.765 4.185 0.580 RESID 22 (T): C 173.864 173.864 176.569 -2.705 RESID 22 (T): CA 57.170 57.170 62.066 -4.896 RESID 22 (T): CB 68.745 68.745 70.272 -1.526 RESID 22 (T): H 7.838 7.838 7.632 0.206 RESID 23 (I): N 121.289 121.289 124.763 -3.474 RESID 23 (I): CA 59.605 59.605 64.156 -4.551 RESID 23 (I): CB 32.098 32.098 35.760 -3.662 RESID 23 (I): H 8.377 8.377 8.561 -0.184 RESID 24 (E): HA 3.778 3.778 3.957 -0.179 RESID 24 (E): C 176.287 176.287 179.214 -2.927 RESID 24 (E): CA 57.922 57.922 59.639 -1.718 RESID 24 (E): CB 25.951 25.951 29.447 -3.496 RESID 25 (N): N 121.354 121.354 117.745 3.609 RESID 25 (N): HA 4.294 4.294 4.553 -0.259 RESID 25 (N): C 175.381 175.381 177.674 -2.293 RESID 25 (N): CA 53.288 53.288 55.633 -2.345 RESID 25 (N): CB 35.772 35.772 38.587 -2.815 RESID 25 (N): H 7.934 7.934 8.436 -0.502 RESID 26 (A): N 123.210 123.210 122.753 0.457 RESID 26 (A): HA 3.814 3.814 3.996 -0.182 RESID 26 (A): C 176.419 176.419 179.363 -2.944 RESID 26 (A): CA 53.148 53.148 55.142 -1.994 RESID 26 (A): CB 13.219 13.219 18.447 -5.228 RESID 26 (A): H 8.082 8.082 8.408 -0.326 RESID 27 (K): N 116.593 116.593 117.906 -1.313 RESID 27 (K): HA 4.458 4.458 3.995 0.463 RESID 27 (K): C 177.725 177.725 178.569 -0.844 RESID 27 (K): CA 56.376 56.376 59.292 -2.916 RESID 27 (K): CB 31.107 31.107 32.285 -1.178 RESID 27 (K): H 8.435 8.435 8.208 0.227 RESID 28 (A): N 124.181 124.181 121.832 2.349 RESID 28 (A): HA 4.060 4.060 4.125 -0.065 RESID 28 (A): C 177.553 177.553 179.363 -1.810 RESID 28 (A): CA 52.586 52.586 55.008 -2.422 RESID 28 (A): CB 14.926 14.926 18.413 -3.487 RESID 28 (A): H 7.994 7.994 7.563 0.431 RESID 29 (K): N 119.797 119.797 119.237 0.560 RESID 29 (K): HA 4.108 4.108 4.012 0.096 RESID 29 (K): C 177.518 177.518 179.141 -1.623 RESID 29 (K): CA 56.973 56.973 59.237 -2.264 RESID 29 (K): CB 30.513 30.513 32.301 -1.788 RESID 29 (K): H 7.772 7.772 7.363 0.409 RESID 30 (I): N 121.733 121.733 119.558 2.175 RESID 30 (I): C 175.418 175.418 177.153 -1.735 RESID 30 (I): CA 63.402 63.402 65.153 -1.751 RESID 30 (I): CB 34.176 34.176 38.087 -3.911 RESID 30 (I): H 8.116 8.116 7.562 0.554 RESID 31 (Q): N 123.502 123.502 121.460 2.042 RESID 31 (Q): HA 3.717 3.717 4.076 -0.359 RESID 31 (Q): C 176.105 176.105 178.184 -2.079 RESID 31 (Q): CA 57.280 57.280 59.305 -2.025 RESID 31 (Q): CB 24.923 24.923 28.463 -3.541 RESID 31 (Q): H 8.470 8.470 8.026 0.444 RESID 32 (D): N 119.845 119.845 118.180 1.665 RESID 32 (D): HA 4.240 4.240 4.451 -0.211 RESID 32 (D): C 174.580 174.580 177.535 -2.955 RESID 32 (D): CA 54.645 54.645 56.354 -1.709 RESID 32 (D): CB 38.278 38.278 40.695 -2.417 RESID 32 (D): H 7.968 7.968 7.992 -0.024 RESID 33 (K): N 115.538 115.538 118.674 -3.136 RESID 33 (K): HA 4.221 4.221 4.302 -0.081 RESID 33 (K): C 175.061 175.061 178.136 -3.075 RESID 33 (K): CA 55.646 55.646 57.944 -2.298 RESID 33 (K): CB 31.375 31.375 33.841 -2.466 RESID 33 (K): H 7.317 7.317 7.506 -0.189 RESID 34 (E): N 114.381 114.381 116.056 -1.675 RESID 34 (E): HA 4.478 4.478 4.429 0.049 RESID 34 (E): C 175.201 175.201 177.311 -2.110 RESID 34 (E): CA 52.647 52.647 56.778 -4.131 RESID 34 (E): CB 30.534 30.534 31.003 -0.469 RESID 34 (E): H 8.641 8.641 8.464 0.177 RESID 35 (G): N 108.886 108.886 109.247 -0.361 RESID 35 (G): C 170.752 170.752 174.061 -3.309 RESID 35 (G): CA 43.318 43.318 45.753 -2.435 RESID 35 (G): H 8.485 8.485 8.417 0.068 RESID 36 (I): N 117.194 117.194 121.115 -3.921 RESID 36 (I): H 7.001 7.001 7.437 -0.436 RESID 38 (P): C 175.477 175.477 177.832 -2.355 RESID 38 (P): CA 48.557 48.557 65.501 -16.944 RESID 38 (P): CB 30.070 30.070 31.503 -1.433 RESID 39 (D): N 113.577 113.577 116.849 -3.272 RESID 39 (D): HA 4.322 4.322 4.475 -0.153 RESID 39 (D): C 174.305 174.305 176.583 -2.278 RESID 39 (D): CA 53.112 53.112 56.417 -3.305 RESID 39 (D): CB 37.063 37.063 40.634 -3.571 RESID 39 (D): H 8.464 8.464 8.611 -0.147 RESID 40 (Q): N 116.928 116.928 116.085 0.843 RESID 40 (Q): HA 4.362 4.362 4.460 -0.098 RESID 40 (Q): C 172.581 172.581 174.974 -2.393 RESID 40 (Q): CA 52.949 52.949 55.118 -2.169 RESID 40 (Q): CB 27.400 27.400 30.014 -2.614 RESID 40 (Q): H 7.760 7.760 8.257 -0.497 RESID 41 (Q): N 118.031 118.031 119.026 -0.995 RESID 41 (Q): HA 4.126 4.126 4.598 -0.472 RESID 41 (Q): C 173.403 173.403 175.494 -2.091 RESID 41 (Q): CA 53.876 53.876 55.339 -1.463 RESID 41 (Q): CB 28.849 28.849 30.692 -1.843 RESID 41 (Q): H 7.408 7.408 7.154 0.254 RESID 42 (R): N 123.035 123.035 124.865 -1.830 RESID 42 (R): HA 4.394 4.394 4.662 -0.268 RESID 42 (R): C 171.201 171.201 174.158 -2.957 RESID 42 (R): CA 52.379 52.379 54.984 -2.605 RESID 42 (R): CB 28.878 28.878 32.970 -4.092 RESID 42 (R): H 8.457 8.457 8.442 0.015 RESID 43 (L): N 124.333 124.333 126.940 -2.607 RESID 43 (L): HA 5.251 5.251 5.082 0.169 RESID 43 (L): C 172.511 172.511 175.621 -3.110 RESID 43 (L): CA 50.339 50.339 54.057 -3.718 RESID 43 (L): CB 42.987 42.987 43.928 -0.941 RESID 43 (L): H 8.712 8.712 8.834 -0.122 RESID 44 (I): N 122.410 122.410 122.116 0.294 RESID 44 (I): HA 4.846 4.846 4.963 -0.117 RESID 44 (I): C 173.062 173.062 174.153 -1.091 RESID 44 (I): CA 56.299 56.299 60.148 -3.849 RESID 44 (I): CB 38.425 38.425 41.389 -2.964 RESID 44 (I): H 9.027 9.027 8.774 0.253 RESID 45 (F): N 125.022 125.022 125.782 -0.760 RESID 45 (F): HA 5.107 5.107 5.164 -0.057 RESID 45 (F): C 171.853 171.853 174.428 -2.575 RESID 45 (F): CA 53.721 53.721 56.730 -3.009 RESID 45 (F): CB 40.913 40.913 43.455 -2.542 RESID 45 (F): H 8.760 8.760 9.184 -0.424 RESID 46 (A): N 101.024 101.024 128.997 -27.973 RESID 46 (A): HA 3.629 3.629 3.561 0.068 RESID 46 (A): C 174.575 174.575 177.330 -2.755 RESID 46 (A): CA 49.710 49.710 52.908 -3.198 RESID 46 (A): CB 13.728 13.728 16.809 -3.081 RESID 46 (A): H 8.924 8.924 8.295 0.629 RESID 47 (G): N 102.622 102.622 102.321 0.301 RESID 47 (G): C 171.009 171.009 174.585 -3.576 RESID 47 (G): CA 42.643 42.643 44.993 -2.350 RESID 47 (G): H 8.091 8.091 8.330 -0.239 RESID 48 (K): N 121.881 121.881 121.583 0.298 RESID 48 (K): HA 4.516 4.516 4.508 0.008 RESID 48 (K): C 171.863 171.863 175.490 -3.627 RESID 48 (K): CA 51.860 51.860 55.124 -3.264 RESID 48 (K): CB 31.726 31.726 33.717 -1.991 RESID 48 (K): H 7.889 7.889 8.088 -0.199 RESID 49 (Q): N 122.956 122.956 123.311 -0.355 RESID 49 (Q): HA 4.423 4.423 4.527 -0.104 RESID 49 (Q): C 172.842 172.842 175.373 -2.531 RESID 49 (Q): CA 53.182 53.182 55.513 -2.331 RESID 49 (Q): CB 26.317 26.317 29.856 -3.539 RESID 49 (Q): H 8.568 8.568 8.628 -0.060 RESID 50 (L): N 125.688 125.688 127.452 -1.764 RESID 50 (L): HA 3.936 3.936 4.431 -0.495 RESID 50 (L): C 173.898 173.898 176.827 -2.929 RESID 50 (L): CA 51.622 51.622 54.218 -2.596 RESID 50 (L): CB 38.560 38.560 41.931 -3.371 RESID 50 (L): H 8.469 8.469 8.449 0.020 RESID 51 (E): N 123.295 123.295 123.759 -0.464 RESID 51 (E): HA 4.390 4.390 4.459 -0.069 RESID 51 (E): C 172.755 172.755 175.672 -2.917 RESID 51 (E): CA 53.291 53.291 55.493 -2.202 RESID 51 (E): CB 29.077 29.077 30.748 -1.671 RESID 51 (E): H 8.300 8.300 8.484 -0.184 RESID 52 (D): N 120.648 120.648 122.056 -1.408 RESID 52 (D): HA 3.967 3.967 4.500 -0.533 RESID 52 (D): CA 53.788 53.788 54.944 -1.156 RESID 52 (D): CB 38.031 38.031 40.166 -2.135 RESID 52 (D): H 8.102 8.102 8.701 -0.599 RESID 53 (G): C 172.142 172.142 174.474 -2.332 RESID 53 (G): CA 42.457 42.457 44.846 -2.389 RESID 54 (R): N 119.409 119.409 122.639 -3.230 RESID 54 (R): HA 4.609 4.609 4.594 0.015 RESID 54 (R): C 172.600 172.600 175.946 -3.346 RESID 54 (R): CA 51.728 51.728 54.012 -2.284 RESID 54 (R): CB 29.778 29.778 30.477 -0.699 RESID 54 (R): H 7.377 7.377 7.835 -0.458 RESID 55 (T): N 108.818 108.818 112.125 -3.307 RESID 55 (T): HA 5.100 5.100 4.645 0.455 RESID 55 (T): C 173.646 173.646 175.545 -1.899 RESID 55 (T): CA 57.137 57.137 59.744 -2.607 RESID 55 (T): CB 69.392 69.392 71.278 -1.887 RESID 55 (T): H 8.722 8.722 8.192 0.530 RESID 56 (L): N 118.820 118.820 121.375 -2.555 RESID 56 (L): HA 4.003 4.003 3.992 0.011 RESID 56 (L): C 178.116 178.116 178.596 -0.480 RESID 56 (L): CA 56.212 56.212 58.361 -2.150 RESID 56 (L): CB 37.117 37.117 41.115 -3.998 RESID 56 (L): H 8.274 8.274 8.399 -0.125 RESID 57 (S): N 113.308 113.308 113.218 0.090 RESID 57 (S): HA 4.156 4.156 4.215 -0.059 RESID 57 (S): C 175.496 175.496 176.708 -1.212 RESID 57 (S): CA 58.303 58.303 61.020 -2.717 RESID 57 (S): CB 59.833 59.833 62.996 -3.163 RESID 57 (S): H 8.460 8.460 8.177 0.283 RESID 58 (D): N 124.730 124.730 123.590 1.140 RESID 58 (D): HA 4.213 4.213 4.422 -0.209 RESID 58 (D): C 174.580 174.580 177.446 -2.866 RESID 58 (D): CA 54.680 54.680 56.199 -1.519 RESID 58 (D): CB 37.616 37.616 40.575 -2.959 RESID 58 (D): H 7.870 7.870 7.648 0.222 RESID 59 (Y): N 115.818 115.818 117.284 -1.466 RESID 59 (Y): HA 4.570 4.570 4.505 0.065 RESID 59 (Y): C 171.991 171.991 174.380 -2.389 RESID 59 (Y): CA 55.415 55.415 58.389 -2.974 RESID 59 (Y): CB 37.102 37.102 38.243 -1.141 RESID 59 (Y): H 7.201 7.201 7.500 -0.299 RESID 60 (N): N 115.567 115.567 115.145 0.422 RESID 60 (N): HA 4.272 4.272 4.315 -0.043 RESID 60 (N): C 171.465 171.465 174.549 -3.084 RESID 60 (N): CA 51.490 51.490 54.122 -2.632 RESID 60 (N): CB 34.479 34.479 36.625 -2.146 RESID 60 (N): H 8.111 8.111 7.544 0.567 RESID 61 (I): N 118.803 118.803 118.915 -0.112 RESID 61 (I): HA 3.238 3.238 3.776 -0.538 RESID 61 (I): C 171.644 171.644 176.304 -4.660 RESID 61 (I): CA 59.823 59.823 61.249 -1.426 RESID 61 (I): CB 34.075 34.075 37.913 -3.838 RESID 61 (I): H 7.054 7.054 7.921 -0.867 RESID 62 (Q): N 125.162 125.162 125.532 -0.370 RESID 62 (Q): HA 4.418 4.418 4.500 -0.082 RESID 62 (Q): C 172.617 172.617 175.756 -3.139 RESID 62 (Q): CA 50.846 50.846 54.920 -4.074 RESID 62 (Q): CB 29.645 29.645 30.391 -0.746 RESID 62 (Q): H 7.590 7.590 8.007 -0.417 RESID 63 (K): N 120.584 120.584 116.509 4.075 RESID 63 (K): HA 3.856 3.856 4.407 -0.551 RESID 63 (K): C 173.326 173.326 177.176 -3.850 RESID 63 (K): CA 55.335 55.335 57.489 -2.154 RESID 63 (K): CB 29.776 29.776 32.832 -3.056 RESID 63 (K): H 8.388 8.388 8.500 -0.112 RESID 64 (E): N 115.246 115.246 118.740 -3.494 RESID 64 (E): HA 3.246 3.246 4.690 -1.444 RESID 64 (E): C 172.458 172.458 175.916 -3.458 RESID 64 (E): CA 55.717 55.717 56.095 -0.378 RESID 64 (E): CB 23.352 23.352 30.589 -7.237 RESID 64 (E): H 9.263 9.263 8.098 1.165 RESID 65 (S): N 115.343 115.343 116.911 -1.568 RESID 65 (S): HA 4.530 4.530 4.367 0.163 RESID 65 (S): C 169.283 169.283 173.734 -4.451 RESID 65 (S): CA 58.417 58.417 60.495 -2.078 RESID 65 (S): CB 62.184 62.184 63.792 -1.609 RESID 65 (S): H 7.749 7.749 8.098 -0.349 RESID 66 (T): N 117.280 117.280 121.921 -4.641 RESID 66 (T): HA 5.187 5.187 4.920 0.267 RESID 66 (T): C 170.924 170.924 174.212 -3.288 RESID 66 (T): CA 59.839 59.839 62.635 -2.796 RESID 66 (T): CB 67.484 67.484 69.660 -2.176 RESID 66 (T): H 8.643 8.643 8.421 0.222 RESID 67 (L): N 128.021 128.021 128.801 -0.780 RESID 67 (L): HA 5.001 5.001 4.722 0.279 RESID 67 (L): C 172.619 172.619 175.543 -2.924 RESID 67 (L): CA 51.194 51.194 53.978 -2.784 RESID 67 (L): CB 41.840 41.840 44.842 -3.002 RESID 67 (L): H 9.371 9.371 9.166 0.205 RESID 68 (H): N 118.799 118.799 121.236 -2.437 RESID 68 (H): HA 5.079 5.079 4.976 0.103 RESID 68 (H): C 170.775 170.775 174.415 -3.640 RESID 68 (H): CA 53.123 53.123 55.790 -2.667 RESID 68 (H): CB 29.299 29.299 30.204 -0.905 RESID 68 (H): H 9.153 9.153 9.141 0.012 RESID 69 (L): N 123.850 123.850 128.346 -4.496 RESID 69 (L): HA 5.103 5.103 4.892 0.211 RESID 69 (L): C 172.631 172.631 174.966 -2.335 RESID 69 (L): CA 51.018 51.018 53.869 -2.851 RESID 69 (L): CB 41.605 41.605 42.634 -1.029 RESID 69 (L): H 8.228 8.228 9.005 -0.777 RESID 70 (V): N 126.798 126.798 128.012 -1.214 RESID 70 (V): CA 57.924 57.924 60.413 -2.489 RESID 70 (V): CB 32.129 32.129 33.411 -1.282 RESID 70 (V): H 9.104 9.104 9.154 -0.050 RESID 71 (L): N 123.291 123.291 125.055 -1.764 RESID 71 (L): HA 4.924 4.924 4.873 0.051 RESID 71 (L): C 175.094 175.094 176.702 -1.608 RESID 71 (L): CA 51.286 51.286 53.364 -2.078 RESID 71 (L): CB 40.046 40.046 43.944 -3.898 RESID 71 (L): H 8.092 8.092 8.436 -0.344 RESID 72 (R): N 123.645 123.645 125.168 -1.523 RESID 72 (R): HA 4.187 4.187 4.503 -0.316 RESID 72 (R): C 172.602 172.602 174.682 -2.080 RESID 72 (R): CA 52.984 52.984 55.978 -2.994 RESID 72 (R): CB 28.598 28.598 31.106 -2.508 RESID 72 (R): H 8.530 8.530 8.122 0.408 RESID 73 (L): N 124.507 124.507 125.052 -0.545 RESID 73 (L): HA 4.298 4.298 4.446 -0.148 RESID 73 (L): C 174.677 174.677 175.236 -0.559 RESID 73 (L): CA 52.180 52.180 54.736 -2.556 RESID 73 (L): CB 39.729 39.729 44.334 -4.605 RESID 73 (L): H 8.293 8.293 8.576 -0.283 RESID 74 (R): N 121.922 121.922 124.098 -2.176 RESID 74 (R): HA 4.213 4.213 4.695 -0.482 RESID 74 (R): C 174.093 174.093 175.294 -1.201 RESID 74 (R): CA 53.793 53.793 55.996 -2.203 RESID 74 (R): CB 27.972 27.972 31.994 -4.022 RESID 74 (R): H 8.358 8.358 8.461 -0.103 RESID 75 (G): N 111.019 111.019 110.352 0.667 RESID 75 (G): C 170.901 170.901 174.627 -3.726 RESID 75 (G): CA 42.518 42.518 45.516 -2.998 RESID 75 (G): H 8.413 8.413 8.737 -0.324 N HA C CA CB H RESID 3 (I): 4.584 -0.426 -3.973 -2.896 -2.752 0.695 RESID 4 (F): 0.667 0.327 -2.507 -3.854 -4.216 0.198 RESID 5 (V): -2.208 -0.088 -2.891 -3.696 -3.356 0.317 RESID 6 (K): -0.289 0.434 -1.802 -2.604 -2.047 -0.338 RESID 7 (T): 1.095 -0.243 -2.536 -1.890 -3.557 0.685 RESID 8 (L): 1.538 -0.133 -1.852 -2.271 -2.372 0.180 RESID 9 (T): -4.823 0.093 -5.289 -2.306 -2.949 -0.061 RESID 10 (G): -1.122 ----- -3.254 -2.958 ----- -0.109 RESID 11 (K): -1.549 -0.061 -2.812 -2.669 -2.002 -0.232 RESID 12 (T): -2.557 0.160 -3.182 -2.445 -1.825 0.143 RESID 13 (I): -0.707 0.072 -3.004 -3.044 -0.148 0.348 RESID 14 (T): -2.235 -0.036 -3.260 -1.948 -2.443 0.222 RESID 15 (L): 0.241 ----- ----- -3.308 -1.574 0.864 RESID 16 (E): 2.316 0.147 -1.988 -3.770 -3.136 -0.522 RESID 17 (V): -1.046 0.006 -3.396 -4.267 -1.950 0.548 RESID 18 (E): -4.582 ----- ----- -2.953 -3.126 -0.648 RESID 19 (P): ----- -0.075 -5.054 -3.459 -2.761 ----- RESID 20 (S): -5.044 -0.092 -3.299 -4.500 -1.483 -1.089 RESID 21 (D): -0.827 -0.116 -1.841 -0.863 -0.935 -0.592 RESID 22 (T): -3.131 0.580 -2.705 -4.896 -1.526 0.206 RESID 23 (I): -3.474 ----- ----- -4.551 -3.662 -0.184 RESID 24 (E): ----- -0.179 -2.927 -1.718 -3.496 ----- RESID 25 (N): 3.609 -0.259 -2.293 -2.345 -2.815 -0.502 RESID 26 (A): 0.457 -0.182 -2.944 -1.994 -5.228 -0.326 RESID 27 (K): -1.313 0.463 -0.844 -2.916 -1.178 0.227 RESID 28 (A): 2.349 -0.065 -1.810 -2.422 -3.487 0.431 RESID 29 (K): 0.560 0.096 -1.623 -2.264 -1.788 0.409 RESID 30 (I): 2.175 ----- -1.735 -1.751 -3.911 0.554 RESID 31 (Q): 2.042 -0.359 -2.079 -2.025 -3.541 0.444 RESID 32 (D): 1.665 -0.211 -2.955 -1.709 -2.417 -0.024 RESID 33 (K): -3.136 -0.081 -3.075 -2.298 -2.466 -0.189 RESID 34 (E): -1.675 0.049 -2.110 -4.131 -0.469 0.177 RESID 35 (G): -0.361 ----- -3.309 -2.435 ----- 0.068 RESID 36 (I): -3.921 ----- ----- ----- ----- -0.436 RESID 38 (P): ----- ----- -2.355 -16.944 -1.433 ----- RESID 39 (D): -3.272 -0.153 -2.278 -3.305 -3.571 -0.147 RESID 40 (Q): 0.843 -0.098 -2.393 -2.169 -2.614 -0.497 RESID 41 (Q): -0.995 -0.472 -2.091 -1.463 -1.843 0.254 RESID 42 (R): -1.830 -0.268 -2.957 -2.605 -4.092 0.015 RESID 43 (L): -2.607 0.169 -3.110 -3.718 -0.941 -0.122 RESID 44 (I): 0.294 -0.117 -1.091 -3.849 -2.964 0.253 RESID 45 (F): -0.760 -0.057 -2.575 -3.009 -2.542 -0.424 RESID 46 (A): -27.973 0.068 -2.755 -3.198 -3.081 0.629 RESID 47 (G): 0.301 ----- -3.576 -2.350 ----- -0.239 RESID 48 (K): 0.298 0.008 -3.627 -3.264 -1.991 -0.199 RESID 49 (Q): -0.355 -0.104 -2.531 -2.331 -3.539 -0.060 RESID 50 (L): -1.764 -0.495 -2.929 -2.596 -3.371 0.020 RESID 51 (E): -0.464 -0.069 -2.917 -2.202 -1.671 -0.184 RESID 52 (D): -1.408 -0.533 ----- -1.156 -2.135 -0.599 RESID 53 (G): ----- ----- -2.332 -2.389 ----- ----- RESID 54 (R): -3.230 0.015 -3.346 -2.284 -0.699 -0.458 RESID 55 (T): -3.307 0.455 -1.899 -2.607 -1.887 0.530 RESID 56 (L): -2.555 0.011 -0.480 -2.150 -3.998 -0.125 RESID 57 (S): 0.090 -0.059 -1.212 -2.717 -3.163 0.283 RESID 58 (D): 1.140 -0.209 -2.866 -1.519 -2.959 0.222 RESID 59 (Y): -1.466 0.065 -2.389 -2.974 -1.141 -0.299 RESID 60 (N): 0.422 -0.043 -3.084 -2.632 -2.146 0.567 RESID 61 (I): -0.112 -0.538 -4.660 -1.426 -3.838 -0.867 RESID 62 (Q): -0.370 -0.082 -3.139 -4.074 -0.746 -0.417 RESID 63 (K): 4.075 -0.551 -3.850 -2.154 -3.056 -0.112 RESID 64 (E): -3.494 -1.444 -3.458 -0.378 -7.237 1.165 RESID 65 (S): -1.568 0.163 -4.451 -2.078 -1.609 -0.349 RESID 66 (T): -4.641 0.267 -3.288 -2.796 -2.176 0.222 RESID 67 (L): -0.780 0.279 -2.924 -2.784 -3.002 0.205 RESID 68 (H): -2.437 0.103 -3.640 -2.667 -0.905 0.012 RESID 69 (L): -4.496 0.211 -2.335 -2.851 -1.029 -0.777 RESID 70 (V): -1.214 ----- ----- -2.489 -1.282 -0.050 RESID 71 (L): -1.764 0.051 -1.608 -2.078 -3.898 -0.344 RESID 72 (R): -1.523 -0.316 -2.080 -2.994 -2.508 0.408 RESID 73 (L): -0.545 -0.148 -0.559 -2.556 -4.605 -0.283 RESID 74 (R): -2.176 -0.482 -1.201 -2.203 -4.022 -0.103 RESID 75 (G): 0.667 ----- -3.726 -2.998 ----- -0.324 DATA CS_STAT_INFO N RMS: 4.074 ppm Count: 69 Average Difference: 1.267 +/- 3.900 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 66 Average Difference: 0.046 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 2.860 ppm Count: 67 Average Difference: 2.699 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 3.446 ppm Count: 72 Average Difference: 2.886 +/- 1.896 ppm DATA CS_STAT_INFO CB RMS: 2.848 ppm Count: 67 Average Difference: 2.568 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 69 Average Difference: 0.003 +/- 0.433 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 120.036 2.808 RESID 2 (Q): HA 5.175 5.175 4.931 0.244 RESID 2 (Q): C 173.044 173.044 174.459 -1.415 RESID 2 (Q): CA 52.349 52.349 55.540 -3.191 RESID 2 (Q): CB 27.798 27.798 30.112 -2.314 RESID 2 (Q): H 8.830 8.830 7.889 0.941 RESID 3 (I): N 115.593 115.593 110.752 4.841 RESID 3 (I): HA 4.062 4.062 4.684 -0.622 RESID 3 (I): C 169.741 169.741 173.613 -3.872 RESID 3 (I): CA 56.746 56.746 59.379 -2.633 RESID 3 (I): CB 38.972 38.972 41.853 -2.881 RESID 3 (I): H 8.271 8.271 7.693 0.578 RESID 4 (F): N 118.748 118.748 118.192 0.556 RESID 4 (F): HA 5.522 5.522 5.164 0.358 RESID 4 (F): C 172.315 172.315 174.940 -2.625 RESID 4 (F): CA 52.589 52.589 56.566 -3.977 RESID 4 (F): CB 38.581 38.581 42.379 -3.798 RESID 4 (F): H 8.567 8.567 8.111 0.456 RESID 5 (V): N 121.330 121.330 123.336 -2.006 RESID 5 (V): HA 4.650 4.650 4.751 -0.101 RESID 5 (V): C 172.057 172.057 174.703 -2.646 RESID 5 (V): CA 57.736 57.736 61.457 -3.721 RESID 5 (V): CB 31.447 31.447 34.525 -3.078 RESID 5 (V): H 9.265 9.265 9.120 0.145 RESID 6 (K): N 127.748 127.748 127.487 0.261 RESID 6 (K): HA 5.198 5.198 5.277 -0.079 RESID 6 (K): C 174.397 174.397 176.149 -1.752 RESID 6 (K): CA 51.909 51.909 54.727 -2.818 RESID 6 (K): CB 31.628 31.628 35.739 -4.112 RESID 6 (K): H 8.877 8.877 9.199 -0.322 RESID 7 (T): N 115.238 115.238 114.869 0.369 RESID 7 (T): HA 4.834 4.834 4.751 0.083 RESID 7 (T): C 174.188 174.188 176.458 -2.270 RESID 7 (T): CA 57.716 57.716 59.383 -1.667 RESID 7 (T): CB 67.853 67.853 70.850 -2.997 RESID 7 (T): H 8.665 8.665 8.120 0.545 RESID 8 (L): N 121.464 121.464 120.138 1.326 RESID 8 (L): HA 4.214 4.214 4.367 -0.153 RESID 8 (L): C 176.092 176.092 177.737 -1.645 RESID 8 (L): CA 54.818 54.818 57.053 -2.236 RESID 8 (L): CB 39.197 39.197 41.421 -2.224 RESID 8 (L): H 9.081 9.081 8.793 0.288 RESID 9 (T): N 105.883 105.883 109.674 -3.791 RESID 9 (T): HA 4.501 4.501 4.349 0.152 RESID 9 (T): C 170.883 170.883 175.808 -4.925 RESID 9 (T): CA 58.697 58.697 61.692 -2.995 RESID 9 (T): CB 66.378 66.378 69.645 -3.267 RESID 9 (T): H 7.576 7.576 7.563 0.013 RESID 10 (G): N 109.808 109.808 112.146 -2.338 RESID 10 (G): C 171.238 171.238 173.518 -2.280 RESID 10 (G): CA 42.672 42.672 45.254 -2.582 RESID 10 (G): H 7.715 7.715 7.868 -0.153 RESID 11 (K): N 121.909 121.909 121.282 0.627 RESID 11 (K): HA 4.260 4.260 4.580 -0.320 RESID 11 (K): C 173.006 173.006 175.577 -2.571 RESID 11 (K): CA 53.587 53.587 55.099 -1.512 RESID 11 (K): CB 30.713 30.713 33.443 -2.730 RESID 11 (K): H 7.203 7.203 7.404 -0.201 RESID 12 (T): N 120.562 120.562 123.185 -2.623 RESID 12 (T): HA 4.955 4.955 4.761 0.194 RESID 12 (T): C 171.569 171.569 174.617 -3.048 RESID 12 (T): CA 59.745 59.745 62.099 -2.354 RESID 12 (T): CB 67.013 67.013 68.509 -1.496 RESID 12 (T): H 8.569 8.569 8.605 -0.036 RESID 13 (I): N 127.751 127.751 129.165 -1.414 RESID 13 (I): HA 4.435 4.435 4.357 0.078 RESID 13 (I): C 172.459 172.459 175.406 -2.947 RESID 13 (I): CA 57.259 57.259 60.305 -3.046 RESID 13 (I): CB 38.142 38.142 38.637 -0.495 RESID 13 (I): H 9.486 9.486 9.265 0.221 RESID 14 (T): N 121.157 121.157 123.462 -2.305 RESID 14 (T): HA 4.881 4.881 5.035 -0.154 RESID 14 (T): C 170.924 170.924 173.906 -2.982 RESID 14 (T): CA 59.218 59.218 61.070 -1.852 RESID 14 (T): CB 66.959 66.959 69.413 -2.454 RESID 14 (T): H 8.677 8.677 8.491 0.186 RESID 15 (L): N 125.263 125.263 125.155 0.108 RESID 15 (L): CA 50.091 50.091 52.938 -2.847 RESID 15 (L): CB 44.065 44.065 45.921 -1.856 RESID 15 (L): H 8.723 8.723 7.987 0.736 RESID 16 (E): N 123.157 123.157 120.461 2.696 RESID 16 (E): HA 4.829 4.829 4.723 0.106 RESID 16 (E): C 172.992 172.992 175.113 -2.121 RESID 16 (E): CA 52.148 52.148 55.712 -3.564 RESID 16 (E): CB 26.950 26.950 30.080 -3.130 RESID 16 (E): H 8.063 8.063 8.487 -0.424 RESID 17 (V): N 117.580 117.580 118.022 -0.442 RESID 17 (V): HA 4.607 4.607 4.672 -0.065 RESID 17 (V): C 171.487 171.487 174.713 -3.226 RESID 17 (V): CA 55.770 55.770 59.203 -3.433 RESID 17 (V): CB 33.896 33.896 35.317 -1.421 RESID 17 (V): H 8.771 8.771 7.812 0.959 RESID 18 (E): N 119.693 119.693 122.485 -2.792 RESID 18 (E): CA 50.107 50.107 52.712 -2.605 RESID 18 (E): CB 27.851 27.851 29.305 -1.454 RESID 18 (E): H 8.666 8.666 8.870 -0.204 RESID 19 (P): HA 4.008 4.008 4.488 -0.480 RESID 19 (P): C 172.569 172.569 175.740 -3.171 RESID 19 (P): CA 62.659 62.659 64.058 -1.399 RESID 19 (P): CB 29.100 29.100 31.552 -2.452 RESID 20 (S): N 103.369 103.369 109.469 -6.100 RESID 20 (S): HA 4.276 4.276 4.458 -0.182 RESID 20 (S): C 171.991 171.991 174.559 -2.568 RESID 20 (S): CA 54.766 54.766 57.367 -2.601 RESID 20 (S): CB 60.697 60.697 63.925 -3.228 RESID 20 (S): H 6.980 6.980 7.787 -0.807 RESID 21 (D): N 123.727 123.727 124.480 -0.753 RESID 21 (D): HA 4.615 4.615 4.734 -0.119 RESID 21 (D): C 173.377 173.377 175.484 -2.107 RESID 21 (D): CA 52.928 52.928 54.303 -1.375 RESID 21 (D): CB 38.218 38.218 39.350 -1.132 RESID 21 (D): H 7.939 7.939 7.688 0.252 RESID 22 (T): N 108.327 108.327 111.087 -2.760 RESID 22 (T): HA 4.765 4.765 4.182 0.583 RESID 22 (T): C 173.864 173.864 176.622 -2.758 RESID 22 (T): CA 57.170 57.170 61.844 -4.674 RESID 22 (T): CB 68.745 68.745 70.320 -1.575 RESID 22 (T): H 7.838 7.838 7.599 0.239 RESID 23 (I): N 121.289 121.289 123.726 -2.437 RESID 23 (I): CA 59.605 59.605 64.351 -4.746 RESID 23 (I): CB 32.098 32.098 35.695 -3.597 RESID 23 (I): H 8.377 8.377 8.647 -0.270 RESID 24 (E): HA 3.778 3.778 3.936 -0.158 RESID 24 (E): C 176.287 176.287 178.877 -2.590 RESID 24 (E): CA 57.922 57.922 59.736 -1.813 RESID 24 (E): CB 25.951 25.951 29.486 -3.535 RESID 25 (N): N 121.354 121.354 118.196 3.158 RESID 25 (N): HA 4.294 4.294 4.541 -0.247 RESID 25 (N): C 175.381 175.381 177.557 -2.176 RESID 25 (N): CA 53.288 53.288 55.947 -2.659 RESID 25 (N): CB 35.772 35.772 38.505 -2.733 RESID 25 (N): H 7.934 7.934 8.527 -0.593 RESID 26 (A): N 123.210 123.210 122.928 0.282 RESID 26 (A): HA 3.814 3.814 3.982 -0.168 RESID 26 (A): C 176.419 176.419 179.351 -2.932 RESID 26 (A): CA 53.148 53.148 55.151 -2.003 RESID 26 (A): CB 13.219 13.219 18.387 -5.168 RESID 26 (A): H 8.082 8.082 8.339 -0.257 RESID 27 (K): N 116.593 116.593 117.979 -1.386 RESID 27 (K): HA 4.458 4.458 4.176 0.282 RESID 27 (K): C 177.725 177.725 178.640 -0.915 RESID 27 (K): CA 56.376 56.376 59.441 -3.065 RESID 27 (K): CB 31.107 31.107 32.389 -1.282 RESID 27 (K): H 8.435 8.435 8.028 0.407 RESID 28 (A): N 124.181 124.181 122.413 1.768 RESID 28 (A): HA 4.060 4.060 4.049 0.011 RESID 28 (A): C 177.553 177.553 179.239 -1.686 RESID 28 (A): CA 52.586 52.586 55.111 -2.525 RESID 28 (A): CB 14.926 14.926 18.351 -3.425 RESID 28 (A): H 7.994 7.994 7.473 0.521 RESID 29 (K): N 119.797 119.797 119.238 0.559 RESID 29 (K): HA 4.108 4.108 3.998 0.110 RESID 29 (K): C 177.518 177.518 179.255 -1.737 RESID 29 (K): CA 56.973 56.973 59.582 -2.609 RESID 29 (K): CB 30.513 30.513 32.460 -1.947 RESID 29 (K): H 7.772 7.772 7.485 0.287 RESID 30 (I): N 121.733 121.733 119.615 2.118 RESID 30 (I): C 175.418 175.418 177.240 -1.822 RESID 30 (I): CA 63.402 63.402 65.195 -1.793 RESID 30 (I): CB 34.176 34.176 38.020 -3.844 RESID 30 (I): H 8.116 8.116 7.822 0.294 RESID 31 (Q): N 123.502 123.502 121.462 2.040 RESID 31 (Q): HA 3.717 3.717 4.060 -0.343 RESID 31 (Q): C 176.105 176.105 178.341 -2.236 RESID 31 (Q): CA 57.280 57.280 59.196 -1.916 RESID 31 (Q): CB 24.923 24.923 28.207 -3.284 RESID 31 (Q): H 8.470 8.470 7.866 0.604 RESID 32 (D): N 119.845 119.845 117.976 1.869 RESID 32 (D): HA 4.240 4.240 4.461 -0.221 RESID 32 (D): C 174.580 174.580 177.572 -2.992 RESID 32 (D): CA 54.645 54.645 56.326 -1.681 RESID 32 (D): CB 38.278 38.278 40.669 -2.391 RESID 32 (D): H 7.968 7.968 7.936 0.032 RESID 33 (K): N 115.538 115.538 118.754 -3.216 RESID 33 (K): HA 4.221 4.221 4.283 -0.062 RESID 33 (K): C 175.061 175.061 178.115 -3.054 RESID 33 (K): CA 55.646 55.646 57.897 -2.251 RESID 33 (K): CB 31.375 31.375 33.822 -2.447 RESID 33 (K): H 7.317 7.317 7.562 -0.245 RESID 34 (E): N 114.381 114.381 115.702 -1.321 RESID 34 (E): HA 4.478 4.478 4.449 0.029 RESID 34 (E): C 175.201 175.201 177.513 -2.312 RESID 34 (E): CA 52.647 52.647 56.316 -3.669 RESID 34 (E): CB 30.534 30.534 30.660 -0.126 RESID 34 (E): H 8.641 8.641 8.450 0.191 RESID 35 (G): N 108.886 108.886 108.796 0.090 RESID 35 (G): C 170.752 170.752 174.295 -3.543 RESID 35 (G): CA 43.318 43.318 45.629 -2.311 RESID 35 (G): H 8.485 8.485 8.401 0.084 RESID 36 (I): N 117.194 117.194 122.362 -5.168 RESID 36 (I): H 7.001 7.001 7.544 -0.543 RESID 38 (P): C 175.477 175.477 177.663 -2.186 RESID 38 (P): CA 48.557 48.557 64.968 -16.411 RESID 38 (P): CB 30.070 30.070 32.269 -2.199 RESID 39 (D): N 113.577 113.577 118.800 -5.223 RESID 39 (D): HA 4.322 4.322 4.464 -0.142 RESID 39 (D): C 174.305 174.305 176.792 -2.487 RESID 39 (D): CA 53.112 53.112 56.096 -2.984 RESID 39 (D): CB 37.063 37.063 40.439 -3.376 RESID 39 (D): H 8.464 8.464 8.516 -0.052 RESID 40 (Q): N 116.928 116.928 116.819 0.109 RESID 40 (Q): HA 4.362 4.362 4.425 -0.063 RESID 40 (Q): C 172.581 172.581 174.809 -2.228 RESID 40 (Q): CA 52.949 52.949 55.677 -2.728 RESID 40 (Q): CB 27.400 27.400 29.014 -1.613 RESID 40 (Q): H 7.760 7.760 7.640 0.120 RESID 41 (Q): N 118.031 118.031 118.841 -0.810 RESID 41 (Q): HA 4.126 4.126 4.687 -0.561 RESID 41 (Q): C 173.403 173.403 174.842 -1.439 RESID 41 (Q): CA 53.876 53.876 55.123 -1.246 RESID 41 (Q): CB 28.849 28.849 31.686 -2.837 RESID 41 (Q): H 7.408 7.408 7.242 0.166 RESID 42 (R): N 123.035 123.035 122.185 0.850 RESID 42 (R): HA 4.394 4.394 4.669 -0.275 RESID 42 (R): C 171.201 171.201 174.233 -3.032 RESID 42 (R): CA 52.379 52.379 54.845 -2.466 RESID 42 (R): CB 28.878 28.878 33.566 -4.688 RESID 42 (R): H 8.457 8.457 8.309 0.148 RESID 43 (L): N 124.333 124.333 126.168 -1.835 RESID 43 (L): HA 5.251 5.251 4.843 0.408 RESID 43 (L): C 172.511 172.511 175.584 -3.073 RESID 43 (L): CA 50.339 50.339 54.109 -3.770 RESID 43 (L): CB 42.987 42.987 42.569 0.418 RESID 43 (L): H 8.712 8.712 8.832 -0.120 RESID 44 (I): N 122.410 122.410 124.578 -2.168 RESID 44 (I): HA 4.846 4.846 4.748 0.098 RESID 44 (I): C 173.062 173.062 174.127 -1.065 RESID 44 (I): CA 56.299 56.299 60.055 -3.756 RESID 44 (I): CB 38.425 38.425 41.365 -2.940 RESID 44 (I): H 9.027 9.027 9.025 0.002 RESID 45 (F): N 125.022 125.022 126.475 -1.453 RESID 45 (F): HA 5.107 5.107 5.063 0.044 RESID 45 (F): C 171.853 171.853 174.320 -2.467 RESID 45 (F): CA 53.721 53.721 56.772 -3.051 RESID 45 (F): CB 40.913 40.913 43.330 -2.417 RESID 45 (F): H 8.760 8.760 9.117 -0.357 RESID 46 (A): N 101.024 101.024 128.114 -27.090 RESID 46 (A): HA 3.629 3.629 3.571 0.058 RESID 46 (A): C 174.575 174.575 177.567 -2.992 RESID 46 (A): CA 49.710 49.710 53.099 -3.389 RESID 46 (A): CB 13.728 13.728 17.030 -3.302 RESID 46 (A): H 8.924 8.924 8.390 0.534 RESID 47 (G): N 102.622 102.622 103.967 -1.345 RESID 47 (G): C 171.009 171.009 174.695 -3.686 RESID 47 (G): CA 42.643 42.643 45.442 -2.799 RESID 47 (G): H 8.091 8.091 8.451 -0.360 RESID 48 (K): N 121.881 121.881 121.765 0.116 RESID 48 (K): HA 4.516 4.516 4.536 -0.020 RESID 48 (K): C 171.863 171.863 175.209 -3.346 RESID 48 (K): CA 51.860 51.860 55.300 -3.440 RESID 48 (K): CB 31.726 31.726 34.494 -2.768 RESID 48 (K): H 7.889 7.889 7.952 -0.063 RESID 49 (Q): N 122.956 122.956 123.685 -0.729 RESID 49 (Q): HA 4.423 4.423 4.403 0.020 RESID 49 (Q): C 172.842 172.842 175.476 -2.634 RESID 49 (Q): CA 53.182 53.182 55.879 -2.697 RESID 49 (Q): CB 26.317 26.317 29.673 -3.356 RESID 49 (Q): H 8.568 8.568 8.600 -0.032 RESID 50 (L): N 125.688 125.688 128.903 -3.215 RESID 50 (L): HA 3.936 3.936 4.248 -0.312 RESID 50 (L): C 173.898 173.898 176.938 -3.040 RESID 50 (L): CA 51.622 51.622 54.417 -2.796 RESID 50 (L): CB 38.560 38.560 41.876 -3.316 RESID 50 (L): H 8.469 8.469 8.219 0.250 RESID 51 (E): N 123.295 123.295 124.033 -0.738 RESID 51 (E): HA 4.390 4.390 4.453 -0.063 RESID 51 (E): C 172.755 172.755 175.999 -3.244 RESID 51 (E): CA 53.291 53.291 55.186 -1.895 RESID 51 (E): CB 29.077 29.077 30.872 -1.794 RESID 51 (E): H 8.300 8.300 8.502 -0.202 RESID 52 (D): N 120.648 120.648 122.916 -2.268 RESID 52 (D): HA 3.967 3.967 4.456 -0.489 RESID 52 (D): CA 53.788 53.788 54.999 -1.211 RESID 52 (D): CB 38.031 38.031 40.054 -2.023 RESID 52 (D): H 8.102 8.102 8.578 -0.476 RESID 53 (G): C 172.142 172.142 174.391 -2.249 RESID 53 (G): CA 42.457 42.457 45.050 -2.593 RESID 54 (R): N 119.409 119.409 122.770 -3.361 RESID 54 (R): HA 4.609 4.609 4.614 -0.005 RESID 54 (R): C 172.600 172.600 176.117 -3.517 RESID 54 (R): CA 51.728 51.728 54.329 -2.601 RESID 54 (R): CB 29.778 29.778 30.451 -0.673 RESID 54 (R): H 7.377 7.377 7.828 -0.451 RESID 55 (T): N 108.818 108.818 110.655 -1.837 RESID 55 (T): HA 5.100 5.100 4.695 0.405 RESID 55 (T): C 173.646 173.646 175.891 -2.245 RESID 55 (T): CA 57.137 57.137 59.425 -2.288 RESID 55 (T): CB 69.392 69.392 71.964 -2.572 RESID 55 (T): H 8.722 8.722 8.621 0.101 RESID 56 (L): N 118.820 118.820 120.720 -1.900 RESID 56 (L): HA 4.003 4.003 4.047 -0.044 RESID 56 (L): C 178.116 178.116 178.646 -0.530 RESID 56 (L): CA 56.212 56.212 58.352 -2.140 RESID 56 (L): CB 37.117 37.117 41.559 -4.441 RESID 56 (L): H 8.274 8.274 8.993 -0.719 RESID 57 (S): N 113.308 113.308 113.615 -0.307 RESID 57 (S): HA 4.156 4.156 4.296 -0.140 RESID 57 (S): C 175.496 175.496 176.680 -1.184 RESID 57 (S): CA 58.303 58.303 60.881 -2.578 RESID 57 (S): CB 59.833 59.833 62.512 -2.679 RESID 57 (S): H 8.460 8.460 8.199 0.261 RESID 58 (D): N 124.730 124.730 123.305 1.425 RESID 58 (D): HA 4.213 4.213 4.454 -0.241 RESID 58 (D): C 174.580 174.580 177.193 -2.613 RESID 58 (D): CA 54.680 54.680 56.702 -2.022 RESID 58 (D): CB 37.616 37.616 40.346 -2.730 RESID 58 (D): H 7.870 7.870 7.585 0.285 RESID 59 (Y): N 115.818 115.818 117.148 -1.330 RESID 59 (Y): HA 4.570 4.570 4.571 -0.001 RESID 59 (Y): C 171.991 171.991 174.423 -2.432 RESID 59 (Y): CA 55.415 55.415 57.942 -2.527 RESID 59 (Y): CB 37.102 37.102 37.800 -0.698 RESID 59 (Y): H 7.201 7.201 7.602 -0.401 RESID 60 (N): N 115.567 115.567 116.238 -0.671 RESID 60 (N): HA 4.272 4.272 4.318 -0.046 RESID 60 (N): C 171.465 171.465 174.381 -2.916 RESID 60 (N): CA 51.490 51.490 54.218 -2.728 RESID 60 (N): CB 34.479 34.479 36.985 -2.506 RESID 60 (N): H 8.111 8.111 7.518 0.593 RESID 61 (I): N 118.803 118.803 118.565 0.238 RESID 61 (I): HA 3.238 3.238 3.834 -0.596 RESID 61 (I): C 171.644 171.644 176.166 -4.522 RESID 61 (I): CA 59.823 59.823 61.253 -1.430 RESID 61 (I): CB 34.075 34.075 37.940 -3.865 RESID 61 (I): H 7.054 7.054 7.761 -0.707 RESID 62 (Q): N 125.162 125.162 126.286 -1.124 RESID 62 (Q): HA 4.418 4.418 4.447 -0.029 RESID 62 (Q): C 172.617 172.617 175.360 -2.743 RESID 62 (Q): CA 50.846 50.846 55.183 -4.337 RESID 62 (Q): CB 29.645 29.645 29.594 0.051 RESID 62 (Q): H 7.590 7.590 8.064 -0.474 RESID 63 (K): N 120.584 120.584 116.909 3.675 RESID 63 (K): HA 3.856 3.856 4.316 -0.460 RESID 63 (K): C 173.326 173.326 177.275 -3.949 RESID 63 (K): CA 55.335 55.335 57.303 -1.968 RESID 63 (K): CB 29.776 29.776 32.833 -3.057 RESID 63 (K): H 8.388 8.388 8.491 -0.103 RESID 64 (E): N 115.246 115.246 118.986 -3.740 RESID 64 (E): HA 3.246 3.246 4.684 -1.438 RESID 64 (E): C 172.458 172.458 175.938 -3.480 RESID 64 (E): CA 55.717 55.717 56.445 -0.728 RESID 64 (E): CB 23.352 23.352 30.085 -6.733 RESID 64 (E): H 9.263 9.263 8.155 1.108 RESID 65 (S): N 115.343 115.343 116.471 -1.128 RESID 65 (S): HA 4.530 4.530 4.530 -0.000 RESID 65 (S): C 169.283 169.283 173.788 -4.505 RESID 65 (S): CA 58.417 58.417 59.506 -1.089 RESID 65 (S): CB 62.184 62.184 63.842 -1.657 RESID 65 (S): H 7.749 7.749 7.938 -0.189 RESID 66 (T): N 117.280 117.280 122.273 -4.993 RESID 66 (T): HA 5.187 5.187 4.976 0.211 RESID 66 (T): C 170.924 170.924 174.219 -3.295 RESID 66 (T): CA 59.839 59.839 62.681 -2.842 RESID 66 (T): CB 67.484 67.484 69.565 -2.081 RESID 66 (T): H 8.643 8.643 8.496 0.147 RESID 67 (L): N 128.021 128.021 129.117 -1.096 RESID 67 (L): HA 5.001 5.001 4.942 0.059 RESID 67 (L): C 172.619 172.619 175.826 -3.207 RESID 67 (L): CA 51.194 51.194 54.050 -2.856 RESID 67 (L): CB 41.840 41.840 43.998 -2.158 RESID 67 (L): H 9.371 9.371 9.113 0.258 RESID 68 (H): N 118.799 118.799 121.597 -2.798 RESID 68 (H): HA 5.079 5.079 4.993 0.086 RESID 68 (H): C 170.775 170.775 174.279 -3.504 RESID 68 (H): CA 53.123 53.123 55.805 -2.682 RESID 68 (H): CB 29.299 29.299 30.734 -1.435 RESID 68 (H): H 9.153 9.153 9.370 -0.217 RESID 69 (L): N 123.850 123.850 126.763 -2.913 RESID 69 (L): HA 5.103 5.103 5.282 -0.179 RESID 69 (L): C 172.631 172.631 175.337 -2.706 RESID 69 (L): CA 51.018 51.018 53.769 -2.751 RESID 69 (L): CB 41.605 41.605 43.590 -1.985 RESID 69 (L): H 8.228 8.228 8.819 -0.591 RESID 70 (V): N 126.798 126.798 126.584 0.214 RESID 70 (V): CA 57.924 57.924 60.549 -2.625 RESID 70 (V): CB 32.129 32.129 34.378 -2.249 RESID 70 (V): H 9.104 9.104 8.973 0.131 RESID 71 (L): N 123.291 123.291 125.155 -1.864 RESID 71 (L): HA 4.924 4.924 4.809 0.115 RESID 71 (L): C 175.094 175.094 176.199 -1.105 RESID 71 (L): CA 51.286 51.286 53.340 -2.054 RESID 71 (L): CB 40.046 40.046 43.160 -3.114 RESID 71 (L): H 8.092 8.092 8.477 -0.385 RESID 72 (R): N 123.645 123.645 127.811 -4.166 RESID 72 (R): HA 4.187 4.187 4.479 -0.292 RESID 72 (R): C 172.602 172.602 174.601 -1.999 RESID 72 (R): CA 52.984 52.984 55.945 -2.961 RESID 72 (R): CB 28.598 28.598 30.575 -1.977 RESID 72 (R): H 8.530 8.530 8.219 0.311 RESID 73 (L): N 124.507 124.507 126.527 -2.020 RESID 73 (L): HA 4.298 4.298 4.488 -0.190 RESID 73 (L): C 174.677 174.677 175.223 -0.546 RESID 73 (L): CA 52.180 52.180 55.214 -3.034 RESID 73 (L): CB 39.729 39.729 43.226 -3.497 RESID 73 (L): H 8.293 8.293 8.418 -0.125 RESID 74 (R): N 121.922 121.922 118.892 3.030 RESID 74 (R): HA 4.213 4.213 4.707 -0.494 RESID 74 (R): C 174.093 174.093 175.729 -1.636 RESID 74 (R): CA 53.793 53.793 55.351 -1.558 RESID 74 (R): CB 27.972 27.972 32.070 -4.098 RESID 74 (R): H 8.358 8.358 8.028 0.330 RESID 75 (G): N 111.019 111.019 109.290 1.729 RESID 75 (G): C 170.901 170.901 174.273 -3.372 RESID 75 (G): CA 42.518 42.518 44.818 -2.300 RESID 75 (G): H 8.413 8.413 8.522 -0.109 N HA C CA CB H RESID 3 (I): 4.841 -0.622 -3.872 -2.633 -2.881 0.578 RESID 4 (F): 0.556 0.358 -2.625 -3.977 -3.798 0.456 RESID 5 (V): -2.006 -0.101 -2.646 -3.721 -3.078 0.145 RESID 6 (K): 0.261 -0.079 -1.752 -2.818 -4.112 -0.322 RESID 7 (T): 0.369 0.083 -2.270 -1.667 -2.997 0.545 RESID 8 (L): 1.326 -0.153 -1.645 -2.236 -2.224 0.288 RESID 9 (T): -3.791 0.152 -4.925 -2.995 -3.267 0.013 RESID 10 (G): -2.338 ----- -2.280 -2.582 ----- -0.153 RESID 11 (K): 0.627 -0.320 -2.571 -1.512 -2.730 -0.201 RESID 12 (T): -2.623 0.194 -3.048 -2.354 -1.496 -0.036 RESID 13 (I): -1.414 0.078 -2.947 -3.046 -0.495 0.221 RESID 14 (T): -2.305 -0.154 -2.982 -1.852 -2.454 0.186 RESID 15 (L): 0.108 ----- ----- -2.847 -1.856 0.736 RESID 16 (E): 2.696 0.106 -2.121 -3.564 -3.130 -0.424 RESID 17 (V): -0.442 -0.065 -3.226 -3.433 -1.421 0.959 RESID 18 (E): -2.792 ----- ----- -2.605 -1.454 -0.204 RESID 19 (P): ----- -0.480 -3.171 -1.399 -2.452 ----- RESID 20 (S): -6.100 -0.182 -2.568 -2.601 -3.228 -0.807 RESID 21 (D): -0.753 -0.119 -2.107 -1.375 -1.132 0.252 RESID 22 (T): -2.760 0.583 -2.758 -4.674 -1.575 0.239 RESID 23 (I): -2.437 ----- ----- -4.746 -3.597 -0.270 RESID 24 (E): ----- -0.158 -2.590 -1.813 -3.535 ----- RESID 25 (N): 3.158 -0.247 -2.176 -2.659 -2.733 -0.593 RESID 26 (A): 0.282 -0.168 -2.932 -2.003 -5.168 -0.257 RESID 27 (K): -1.386 0.282 -0.915 -3.065 -1.282 0.407 RESID 28 (A): 1.768 0.011 -1.686 -2.525 -3.425 0.521 RESID 29 (K): 0.559 0.110 -1.737 -2.609 -1.947 0.287 RESID 30 (I): 2.118 ----- -1.822 -1.793 -3.844 0.294 RESID 31 (Q): 2.040 -0.343 -2.236 -1.916 -3.284 0.604 RESID 32 (D): 1.869 -0.221 -2.992 -1.681 -2.391 0.032 RESID 33 (K): -3.216 -0.062 -3.054 -2.251 -2.447 -0.245 RESID 34 (E): -1.321 0.029 -2.312 -3.669 -0.126 0.191 RESID 35 (G): 0.090 ----- -3.543 -2.311 ----- 0.084 RESID 36 (I): -5.168 ----- ----- ----- ----- -0.543 RESID 38 (P): ----- ----- -2.186 -16.411 -2.199 ----- RESID 39 (D): -5.223 -0.142 -2.487 -2.984 -3.376 -0.052 RESID 40 (Q): 0.109 -0.063 -2.228 -2.728 -1.613 0.120 RESID 41 (Q): -0.810 -0.561 -1.439 -1.246 -2.837 0.166 RESID 42 (R): 0.850 -0.275 -3.032 -2.466 -4.688 0.148 RESID 43 (L): -1.835 0.408 -3.073 -3.770 0.418 -0.120 RESID 44 (I): -2.168 0.098 -1.065 -3.756 -2.940 0.002 RESID 45 (F): -1.453 0.044 -2.467 -3.051 -2.417 -0.357 RESID 46 (A): -27.090 0.058 -2.992 -3.389 -3.302 0.534 RESID 47 (G): -1.345 ----- -3.686 -2.799 ----- -0.360 RESID 48 (K): 0.116 -0.020 -3.346 -3.440 -2.768 -0.063 RESID 49 (Q): -0.729 0.020 -2.634 -2.697 -3.356 -0.032 RESID 50 (L): -3.215 -0.312 -3.040 -2.796 -3.316 0.250 RESID 51 (E): -0.738 -0.063 -3.244 -1.895 -1.794 -0.202 RESID 52 (D): -2.268 -0.489 ----- -1.211 -2.023 -0.476 RESID 53 (G): ----- ----- -2.249 -2.593 ----- ----- RESID 54 (R): -3.361 -0.005 -3.517 -2.601 -0.673 -0.451 RESID 55 (T): -1.837 0.405 -2.245 -2.288 -2.572 0.101 RESID 56 (L): -1.900 -0.044 -0.530 -2.140 -4.441 -0.719 RESID 57 (S): -0.307 -0.140 -1.184 -2.578 -2.679 0.261 RESID 58 (D): 1.425 -0.241 -2.613 -2.022 -2.730 0.285 RESID 59 (Y): -1.330 -0.001 -2.432 -2.527 -0.698 -0.401 RESID 60 (N): -0.671 -0.046 -2.916 -2.728 -2.506 0.593 RESID 61 (I): 0.238 -0.596 -4.522 -1.430 -3.865 -0.707 RESID 62 (Q): -1.124 -0.029 -2.743 -4.337 0.051 -0.474 RESID 63 (K): 3.675 -0.460 -3.949 -1.968 -3.057 -0.103 RESID 64 (E): -3.740 -1.438 -3.480 -0.728 -6.733 1.108 RESID 65 (S): -1.128 -0.000 -4.505 -1.089 -1.657 -0.189 RESID 66 (T): -4.993 0.211 -3.295 -2.842 -2.081 0.147 RESID 67 (L): -1.096 0.059 -3.207 -2.856 -2.158 0.258 RESID 68 (H): -2.798 0.086 -3.504 -2.682 -1.435 -0.217 RESID 69 (L): -2.913 -0.179 -2.706 -2.751 -1.985 -0.591 RESID 70 (V): 0.214 ----- ----- -2.625 -2.249 0.131 RESID 71 (L): -1.864 0.115 -1.105 -2.054 -3.114 -0.385 RESID 72 (R): -4.166 -0.292 -1.999 -2.961 -1.977 0.311 RESID 73 (L): -2.020 -0.190 -0.546 -3.034 -3.497 -0.125 RESID 74 (R): 3.030 -0.494 -1.636 -1.558 -4.098 0.330 RESID 75 (G): 1.729 ----- -3.372 -2.300 ----- -0.109 DATA CS_STAT_INFO N RMS: 4.044 ppm Count: 69 Average Difference: 1.248 +/- 3.875 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 66 Average Difference: 0.071 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 2.747 ppm Count: 67 Average Difference: 2.598 +/- 0.897 ppm DATA CS_STAT_INFO CA RMS: 3.308 ppm Count: 72 Average Difference: 2.770 +/- 1.821 ppm DATA CS_STAT_INFO CB RMS: 2.843 ppm Count: 67 Average Difference: 2.571 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 69 Average Difference: -0.037 +/- 0.412 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 122.889 -0.045 RESID 2 (Q): HA 5.175 5.175 4.013 1.162 RESID 2 (Q): C 173.044 173.044 173.865 -0.821 RESID 2 (Q): CA 52.349 52.349 56.651 -4.302 RESID 2 (Q): CB 27.798 27.798 27.529 0.269 RESID 2 (Q): H 8.830 8.830 8.316 0.514 RESID 3 (I): N 115.593 115.593 115.459 0.134 RESID 3 (I): HA 4.062 4.062 4.813 -0.751 RESID 3 (I): C 169.741 169.741 174.026 -4.285 RESID 3 (I): CA 56.746 56.746 58.694 -1.948 RESID 3 (I): CB 38.972 38.972 40.518 -1.546 RESID 3 (I): H 8.271 8.271 8.180 0.091 RESID 4 (F): N 118.748 118.748 118.262 0.486 RESID 4 (F): HA 5.522 5.522 4.963 0.559 RESID 4 (F): C 172.315 172.315 174.902 -2.587 RESID 4 (F): CA 52.589 52.589 56.757 -4.168 RESID 4 (F): CB 38.581 38.581 42.136 -3.555 RESID 4 (F): H 8.567 8.567 8.366 0.201 RESID 5 (V): N 121.330 121.330 123.923 -2.593 RESID 5 (V): HA 4.650 4.650 4.793 -0.143 RESID 5 (V): C 172.057 172.057 174.947 -2.890 RESID 5 (V): CA 57.736 57.736 61.166 -3.430 RESID 5 (V): CB 31.447 31.447 34.044 -2.597 RESID 5 (V): H 9.265 9.265 8.809 0.456 RESID 6 (K): N 127.748 127.748 128.287 -0.539 RESID 6 (K): HA 5.198 5.198 4.968 0.230 RESID 6 (K): C 174.397 174.397 176.330 -1.933 RESID 6 (K): CA 51.909 51.909 54.375 -2.466 RESID 6 (K): CB 31.628 31.628 33.645 -2.017 RESID 6 (K): H 8.877 8.877 9.281 -0.404 RESID 7 (T): N 115.238 115.238 114.166 1.072 RESID 7 (T): HA 4.834 4.834 4.837 -0.003 RESID 7 (T): C 174.188 174.188 176.625 -2.437 RESID 7 (T): CA 57.716 57.716 59.311 -1.595 RESID 7 (T): CB 67.853 67.853 71.397 -3.544 RESID 7 (T): H 8.665 8.665 8.032 0.633 RESID 8 (L): N 121.464 121.464 120.009 1.455 RESID 8 (L): HA 4.214 4.214 4.254 -0.040 RESID 8 (L): C 176.092 176.092 178.316 -2.224 RESID 8 (L): CA 54.818 54.818 57.108 -2.290 RESID 8 (L): CB 39.197 39.197 41.871 -2.674 RESID 8 (L): H 9.081 9.081 8.847 0.234 RESID 9 (T): N 105.883 105.883 109.285 -3.402 RESID 9 (T): HA 4.501 4.501 4.282 0.219 RESID 9 (T): C 170.883 170.883 175.923 -5.040 RESID 9 (T): CA 58.697 58.697 62.073 -3.376 RESID 9 (T): CB 66.378 66.378 69.648 -3.270 RESID 9 (T): H 7.576 7.576 7.758 -0.182 RESID 10 (G): N 109.808 109.808 111.057 -1.249 RESID 10 (G): C 171.238 171.238 173.547 -2.309 RESID 10 (G): CA 42.672 42.672 44.995 -2.323 RESID 10 (G): H 7.715 7.715 7.809 -0.094 RESID 11 (K): N 121.909 121.909 122.751 -0.842 RESID 11 (K): HA 4.260 4.260 4.316 -0.056 RESID 11 (K): C 173.006 173.006 175.417 -2.411 RESID 11 (K): CA 53.587 53.587 56.624 -3.037 RESID 11 (K): CB 30.713 30.713 33.223 -2.510 RESID 11 (K): H 7.203 7.203 7.516 -0.313 RESID 12 (T): N 120.562 120.562 121.684 -1.122 RESID 12 (T): HA 4.955 4.955 5.015 -0.060 RESID 12 (T): C 171.569 171.569 174.814 -3.245 RESID 12 (T): CA 59.745 59.745 61.810 -2.065 RESID 12 (T): CB 67.013 67.013 68.912 -1.899 RESID 12 (T): H 8.569 8.569 8.376 0.193 RESID 13 (I): N 127.751 127.751 127.754 -0.003 RESID 13 (I): HA 4.435 4.435 4.415 0.020 RESID 13 (I): C 172.459 172.459 175.486 -3.027 RESID 13 (I): CA 57.259 57.259 60.341 -3.082 RESID 13 (I): CB 38.142 38.142 37.904 0.238 RESID 13 (I): H 9.486 9.486 9.085 0.401 RESID 14 (T): N 121.157 121.157 123.982 -2.825 RESID 14 (T): HA 4.881 4.881 5.063 -0.182 RESID 14 (T): C 170.924 170.924 173.830 -2.906 RESID 14 (T): CA 59.218 59.218 61.917 -2.699 RESID 14 (T): CB 66.959 66.959 69.784 -2.825 RESID 14 (T): H 8.677 8.677 8.505 0.172 RESID 15 (L): N 125.263 125.263 125.627 -0.364 RESID 15 (L): CA 50.091 50.091 52.917 -2.826 RESID 15 (L): CB 44.065 44.065 46.011 -1.946 RESID 15 (L): H 8.723 8.723 8.210 0.513 RESID 16 (E): N 123.157 123.157 121.858 1.299 RESID 16 (E): HA 4.829 4.829 4.493 0.336 RESID 16 (E): C 172.992 172.992 174.914 -1.922 RESID 16 (E): CA 52.148 52.148 55.793 -3.645 RESID 16 (E): CB 26.950 26.950 30.643 -3.693 RESID 16 (E): H 8.063 8.063 8.514 -0.451 RESID 17 (V): N 117.580 117.580 120.327 -2.747 RESID 17 (V): HA 4.607 4.607 4.692 -0.085 RESID 17 (V): C 171.487 171.487 174.336 -2.849 RESID 17 (V): CA 55.770 55.770 59.035 -3.265 RESID 17 (V): CB 33.896 33.896 35.224 -1.328 RESID 17 (V): H 8.771 8.771 8.166 0.605 RESID 18 (E): N 119.693 119.693 121.141 -1.448 RESID 18 (E): CA 50.107 50.107 52.842 -2.735 RESID 18 (E): CB 27.851 27.851 28.956 -1.105 RESID 18 (E): H 8.666 8.666 8.946 -0.280 RESID 19 (P): HA 4.008 4.008 4.445 -0.437 RESID 19 (P): C 172.569 172.569 176.362 -3.793 RESID 19 (P): CA 62.659 62.659 64.198 -1.539 RESID 19 (P): CB 29.100 29.100 31.580 -2.480 RESID 20 (S): N 103.369 103.369 109.743 -6.374 RESID 20 (S): HA 4.276 4.276 4.470 -0.194 RESID 20 (S): C 171.991 171.991 174.545 -2.554 RESID 20 (S): CA 54.766 54.766 57.627 -2.861 RESID 20 (S): CB 60.697 60.697 62.823 -2.126 RESID 20 (S): H 6.980 6.980 7.884 -0.904 RESID 21 (D): N 123.727 123.727 125.387 -1.660 RESID 21 (D): HA 4.615 4.615 4.750 -0.135 RESID 21 (D): C 173.377 173.377 175.400 -2.023 RESID 21 (D): CA 52.928 52.928 53.916 -0.988 RESID 21 (D): CB 38.218 38.218 39.017 -0.799 RESID 21 (D): H 7.939 7.939 7.743 0.196 RESID 22 (T): N 108.327 108.327 110.802 -2.475 RESID 22 (T): HA 4.765 4.765 4.168 0.597 RESID 22 (T): C 173.864 173.864 176.367 -2.503 RESID 22 (T): CA 57.170 57.170 62.045 -4.875 RESID 22 (T): CB 68.745 68.745 70.475 -1.730 RESID 22 (T): H 7.838 7.838 7.530 0.308 RESID 23 (I): N 121.289 121.289 124.372 -3.083 RESID 23 (I): CA 59.605 59.605 65.033 -5.428 RESID 23 (I): CB 32.098 32.098 37.011 -4.913 RESID 23 (I): H 8.377 8.377 8.856 -0.479 RESID 24 (E): HA 3.778 3.778 3.944 -0.166 RESID 24 (E): C 176.287 176.287 178.595 -2.308 RESID 24 (E): CA 57.922 57.922 59.860 -1.938 RESID 24 (E): CB 25.951 25.951 29.626 -3.675 RESID 25 (N): N 121.354 121.354 118.420 2.934 RESID 25 (N): HA 4.294 4.294 4.519 -0.225 RESID 25 (N): C 175.381 175.381 177.587 -2.206 RESID 25 (N): CA 53.288 53.288 56.127 -2.839 RESID 25 (N): CB 35.772 35.772 38.157 -2.385 RESID 25 (N): H 7.934 7.934 8.582 -0.647 RESID 26 (A): N 123.210 123.210 123.312 -0.102 RESID 26 (A): HA 3.814 3.814 3.988 -0.174 RESID 26 (A): C 176.419 176.419 179.214 -2.795 RESID 26 (A): CA 53.148 53.148 55.075 -1.927 RESID 26 (A): CB 13.219 13.219 18.357 -5.138 RESID 26 (A): H 8.082 8.082 8.326 -0.244 RESID 27 (K): N 116.593 116.593 118.156 -1.563 RESID 27 (K): HA 4.458 4.458 4.054 0.404 RESID 27 (K): C 177.725 177.725 178.648 -0.923 RESID 27 (K): CA 56.376 56.376 59.536 -3.160 RESID 27 (K): CB 31.107 31.107 32.316 -1.209 RESID 27 (K): H 8.435 8.435 7.896 0.539 RESID 28 (A): N 124.181 124.181 122.422 1.759 RESID 28 (A): HA 4.060 4.060 4.046 0.014 RESID 28 (A): C 177.553 177.553 179.424 -1.871 RESID 28 (A): CA 52.586 52.586 55.209 -2.623 RESID 28 (A): CB 14.926 14.926 18.332 -3.406 RESID 28 (A): H 7.994 7.994 7.344 0.650 RESID 29 (K): N 119.797 119.797 119.254 0.543 RESID 29 (K): HA 4.108 4.108 3.971 0.137 RESID 29 (K): C 177.518 177.518 179.266 -1.748 RESID 29 (K): CA 56.973 56.973 59.406 -2.433 RESID 29 (K): CB 30.513 30.513 32.413 -1.899 RESID 29 (K): H 7.772 7.772 7.569 0.203 RESID 30 (I): N 121.733 121.733 120.065 1.668 RESID 30 (I): C 175.418 175.418 177.469 -2.051 RESID 30 (I): CA 63.402 63.402 64.975 -1.573 RESID 30 (I): CB 34.176 34.176 37.972 -3.796 RESID 30 (I): H 8.116 8.116 7.999 0.117 RESID 31 (Q): N 123.502 123.502 121.054 2.448 RESID 31 (Q): HA 3.717 3.717 4.058 -0.341 RESID 31 (Q): C 176.105 176.105 178.605 -2.500 RESID 31 (Q): CA 57.280 57.280 59.646 -2.366 RESID 31 (Q): CB 24.923 24.923 28.169 -3.246 RESID 31 (Q): H 8.470 8.470 8.085 0.385 RESID 32 (D): N 119.845 119.845 118.652 1.193 RESID 32 (D): HA 4.240 4.240 4.480 -0.240 RESID 32 (D): C 174.580 174.580 177.468 -2.888 RESID 32 (D): CA 54.645 54.645 56.562 -1.917 RESID 32 (D): CB 38.278 38.278 40.584 -2.306 RESID 32 (D): H 7.968 7.968 7.995 -0.027 RESID 33 (K): N 115.538 115.538 118.582 -3.044 RESID 33 (K): HA 4.221 4.221 4.318 -0.097 RESID 33 (K): C 175.061 175.061 177.970 -2.909 RESID 33 (K): CA 55.646 55.646 57.879 -2.233 RESID 33 (K): CB 31.375 31.375 33.768 -2.393 RESID 33 (K): H 7.317 7.317 7.531 -0.214 RESID 34 (E): N 114.381 114.381 116.009 -1.628 RESID 34 (E): HA 4.478 4.478 4.433 0.045 RESID 34 (E): C 175.201 175.201 177.231 -2.030 RESID 34 (E): CA 52.647 52.647 56.668 -4.021 RESID 34 (E): CB 30.534 30.534 30.983 -0.449 RESID 34 (E): H 8.641 8.641 8.492 0.148 RESID 35 (G): N 108.886 108.886 109.446 -0.560 RESID 35 (G): C 170.752 170.752 174.003 -3.251 RESID 35 (G): CA 43.318 43.318 45.734 -2.416 RESID 35 (G): H 8.485 8.485 8.371 0.114 RESID 36 (I): N 117.194 117.194 120.736 -3.542 RESID 36 (I): H 7.001 7.001 7.302 -0.301 RESID 38 (P): C 175.477 175.477 178.276 -2.799 RESID 38 (P): CA 48.557 48.557 65.385 -16.828 RESID 38 (P): CB 30.070 30.070 31.705 -1.635 RESID 39 (D): N 113.577 113.577 115.254 -1.677 RESID 39 (D): HA 4.322 4.322 4.444 -0.122 RESID 39 (D): C 174.305 174.305 177.287 -2.982 RESID 39 (D): CA 53.112 53.112 56.052 -2.940 RESID 39 (D): CB 37.063 37.063 40.705 -3.642 RESID 39 (D): H 8.464 8.464 8.489 -0.025 RESID 40 (Q): N 116.928 116.928 116.827 0.101 RESID 40 (Q): HA 4.362 4.362 4.540 -0.178 RESID 40 (Q): C 172.581 172.581 176.094 -3.513 RESID 40 (Q): CA 52.949 52.949 56.054 -3.105 RESID 40 (Q): CB 27.400 27.400 30.846 -3.446 RESID 40 (Q): H 7.760 7.760 8.093 -0.333 RESID 41 (Q): N 118.031 118.031 121.187 -3.156 RESID 41 (Q): HA 4.126 4.126 4.063 0.063 RESID 41 (Q): C 173.403 173.403 175.147 -1.744 RESID 41 (Q): CA 53.876 53.876 57.524 -3.648 RESID 41 (Q): CB 28.849 28.849 29.220 -0.371 RESID 41 (Q): H 7.408 7.408 7.640 -0.232 RESID 42 (R): N 123.035 123.035 124.819 -1.784 RESID 42 (R): HA 4.394 4.394 4.664 -0.270 RESID 42 (R): C 171.201 171.201 173.993 -2.792 RESID 42 (R): CA 52.379 52.379 54.828 -2.449 RESID 42 (R): CB 28.878 28.878 33.975 -5.097 RESID 42 (R): H 8.457 8.457 8.760 -0.303 RESID 43 (L): N 124.333 124.333 125.999 -1.666 RESID 43 (L): HA 5.251 5.251 5.239 0.012 RESID 43 (L): C 172.511 172.511 175.419 -2.908 RESID 43 (L): CA 50.339 50.339 53.806 -3.467 RESID 43 (L): CB 42.987 42.987 43.730 -0.743 RESID 43 (L): H 8.712 8.712 8.737 -0.025 RESID 44 (I): N 122.410 122.410 123.447 -1.037 RESID 44 (I): HA 4.846 4.846 4.785 0.061 RESID 44 (I): C 173.062 173.062 173.970 -0.908 RESID 44 (I): CA 56.299 56.299 59.747 -3.448 RESID 44 (I): CB 38.425 38.425 41.565 -3.140 RESID 44 (I): H 9.027 9.027 9.069 -0.042 RESID 45 (F): N 125.022 125.022 126.181 -1.159 RESID 45 (F): HA 5.107 5.107 4.861 0.246 RESID 45 (F): C 171.853 171.853 174.336 -2.483 RESID 45 (F): CA 53.721 53.721 57.148 -3.426 RESID 45 (F): CB 40.913 40.913 42.623 -1.710 RESID 45 (F): H 8.760 8.760 9.024 -0.264 RESID 46 (A): N 101.024 101.024 129.635 -28.611 RESID 46 (A): HA 3.629 3.629 3.574 0.055 RESID 46 (A): C 174.575 174.575 177.585 -3.010 RESID 46 (A): CA 49.710 49.710 51.985 -2.275 RESID 46 (A): CB 13.728 13.728 16.434 -2.706 RESID 46 (A): H 8.924 8.924 8.399 0.525 RESID 47 (G): N 102.622 102.622 103.664 -1.042 RESID 47 (G): C 171.009 171.009 174.377 -3.368 RESID 47 (G): CA 42.643 42.643 44.926 -2.283 RESID 47 (G): H 8.091 8.091 8.320 -0.229 RESID 48 (K): N 121.881 121.881 121.559 0.322 RESID 48 (K): HA 4.516 4.516 4.469 0.047 RESID 48 (K): C 171.863 171.863 175.471 -3.608 RESID 48 (K): CA 51.860 51.860 55.480 -3.620 RESID 48 (K): CB 31.726 31.726 34.056 -2.329 RESID 48 (K): H 7.889 7.889 7.405 0.484 RESID 49 (Q): N 122.956 122.956 123.409 -0.453 RESID 49 (Q): HA 4.423 4.423 4.328 0.095 RESID 49 (Q): C 172.842 172.842 175.227 -2.385 RESID 49 (Q): CA 53.182 53.182 55.816 -2.634 RESID 49 (Q): CB 26.317 26.317 29.865 -3.548 RESID 49 (Q): H 8.568 8.568 8.598 -0.030 RESID 50 (L): N 125.688 125.688 126.738 -1.050 RESID 50 (L): HA 3.936 3.936 4.421 -0.485 RESID 50 (L): C 173.898 173.898 176.892 -2.994 RESID 50 (L): CA 51.622 51.622 53.925 -2.303 RESID 50 (L): CB 38.560 38.560 42.718 -4.158 RESID 50 (L): H 8.469 8.469 8.011 0.458 RESID 51 (E): N 123.295 123.295 120.192 3.103 RESID 51 (E): HA 4.390 4.390 4.722 -0.332 RESID 51 (E): C 172.755 172.755 175.799 -3.044 RESID 51 (E): CA 53.291 53.291 54.727 -1.436 RESID 51 (E): CB 29.077 29.077 33.280 -4.203 RESID 51 (E): H 8.300 8.300 8.291 0.009 RESID 52 (D): N 120.648 120.648 120.561 0.087 RESID 52 (D): HA 3.967 3.967 4.462 -0.495 RESID 52 (D): CA 53.788 53.788 54.821 -1.033 RESID 52 (D): CB 38.031 38.031 40.749 -2.718 RESID 52 (D): H 8.102 8.102 8.585 -0.483 RESID 53 (G): C 172.142 172.142 174.600 -2.458 RESID 53 (G): CA 42.457 42.457 44.988 -2.531 RESID 54 (R): N 119.409 119.409 123.160 -3.751 RESID 54 (R): HA 4.609 4.609 4.625 -0.016 RESID 54 (R): C 172.600 172.600 176.074 -3.474 RESID 54 (R): CA 51.728 51.728 54.248 -2.520 RESID 54 (R): CB 29.778 29.778 30.340 -0.562 RESID 54 (R): H 7.377 7.377 7.683 -0.306 RESID 55 (T): N 108.818 108.818 111.225 -2.407 RESID 55 (T): HA 5.100 5.100 4.758 0.342 RESID 55 (T): C 173.646 173.646 175.842 -2.196 RESID 55 (T): CA 57.137 57.137 59.410 -2.273 RESID 55 (T): CB 69.392 69.392 72.020 -2.628 RESID 55 (T): H 8.722 8.722 9.143 -0.421 RESID 56 (L): N 118.820 118.820 120.523 -1.703 RESID 56 (L): HA 4.003 4.003 4.029 -0.026 RESID 56 (L): C 178.116 178.116 178.953 -0.837 RESID 56 (L): CA 56.212 56.212 58.637 -2.425 RESID 56 (L): CB 37.117 37.117 41.620 -4.503 RESID 56 (L): H 8.274 8.274 9.001 -0.727 RESID 57 (S): N 113.308 113.308 112.518 0.790 RESID 57 (S): HA 4.156 4.156 4.201 -0.045 RESID 57 (S): C 175.496 175.496 176.258 -0.762 RESID 57 (S): CA 58.303 58.303 61.455 -3.152 RESID 57 (S): CB 59.833 59.833 62.658 -2.825 RESID 57 (S): H 8.460 8.460 8.060 0.400 RESID 58 (D): N 124.730 124.730 121.730 3.000 RESID 58 (D): HA 4.213 4.213 4.432 -0.219 RESID 58 (D): C 174.580 174.580 177.744 -3.164 RESID 58 (D): CA 54.680 54.680 56.597 -1.917 RESID 58 (D): CB 37.616 37.616 40.733 -3.117 RESID 58 (D): H 7.870 7.870 7.485 0.385 RESID 59 (Y): N 115.818 115.818 117.173 -1.355 RESID 59 (Y): HA 4.570 4.570 4.465 0.105 RESID 59 (Y): C 171.991 171.991 174.406 -2.415 RESID 59 (Y): CA 55.415 55.415 59.214 -3.799 RESID 59 (Y): CB 37.102 37.102 38.267 -1.165 RESID 59 (Y): H 7.201 7.201 7.850 -0.649 RESID 60 (N): N 115.567 115.567 112.973 2.594 RESID 60 (N): HA 4.272 4.272 4.341 -0.069 RESID 60 (N): C 171.465 171.465 175.124 -3.659 RESID 60 (N): CA 51.490 51.490 54.145 -2.655 RESID 60 (N): CB 34.479 34.479 36.281 -1.802 RESID 60 (N): H 8.111 8.111 7.373 0.738 RESID 61 (I): N 118.803 118.803 119.052 -0.249 RESID 61 (I): HA 3.238 3.238 3.701 -0.463 RESID 61 (I): C 171.644 171.644 176.135 -4.491 RESID 61 (I): CA 59.823 59.823 62.378 -2.555 RESID 61 (I): CB 34.075 34.075 38.194 -4.120 RESID 61 (I): H 7.054 7.054 7.978 -0.924 RESID 62 (Q): N 125.162 125.162 126.646 -1.484 RESID 62 (Q): HA 4.418 4.418 4.417 0.001 RESID 62 (Q): C 172.617 172.617 175.373 -2.756 RESID 62 (Q): CA 50.846 50.846 55.280 -4.434 RESID 62 (Q): CB 29.645 29.645 29.858 -0.213 RESID 62 (Q): H 7.590 7.590 7.784 -0.194 RESID 63 (K): N 120.584 120.584 117.738 2.846 RESID 63 (K): HA 3.856 3.856 4.246 -0.390 RESID 63 (K): C 173.326 173.326 176.557 -3.231 RESID 63 (K): CA 55.335 55.335 57.781 -2.446 RESID 63 (K): CB 29.776 29.776 32.999 -3.223 RESID 63 (K): H 8.388 8.388 8.500 -0.112 RESID 64 (E): N 115.246 115.246 117.753 -2.507 RESID 64 (E): HA 3.246 3.246 4.579 -1.333 RESID 64 (E): C 172.458 172.458 176.203 -3.745 RESID 64 (E): CA 55.717 55.717 55.551 0.166 RESID 64 (E): CB 23.352 23.352 30.614 -7.262 RESID 64 (E): H 9.263 9.263 8.283 0.980 RESID 65 (S): N 115.343 115.343 115.023 0.320 RESID 65 (S): HA 4.530 4.530 4.401 0.129 RESID 65 (S): C 169.283 169.283 173.997 -4.714 RESID 65 (S): CA 58.417 58.417 60.228 -1.811 RESID 65 (S): CB 62.184 62.184 63.892 -1.708 RESID 65 (S): H 7.749 7.749 7.834 -0.085 RESID 66 (T): N 117.280 117.280 117.754 -0.474 RESID 66 (T): HA 5.187 5.187 5.077 0.110 RESID 66 (T): C 170.924 170.924 174.168 -3.244 RESID 66 (T): CA 59.839 59.839 61.630 -1.792 RESID 66 (T): CB 67.484 67.484 69.973 -2.489 RESID 66 (T): H 8.643 8.643 8.429 0.214 RESID 67 (L): N 128.021 128.021 128.727 -0.706 RESID 67 (L): HA 5.001 5.001 4.868 0.133 RESID 67 (L): C 172.619 172.619 175.676 -3.057 RESID 67 (L): CA 51.194 51.194 54.107 -2.913 RESID 67 (L): CB 41.840 41.840 44.846 -3.006 RESID 67 (L): H 9.371 9.371 9.265 0.106 RESID 68 (H): N 118.799 118.799 121.575 -2.776 RESID 68 (H): HA 5.079 5.079 5.261 -0.182 RESID 68 (H): C 170.775 170.775 174.426 -3.651 RESID 68 (H): CA 53.123 53.123 54.978 -1.855 RESID 68 (H): CB 29.299 29.299 30.967 -1.668 RESID 68 (H): H 9.153 9.153 9.304 -0.151 RESID 69 (L): N 123.850 123.850 126.132 -2.282 RESID 69 (L): HA 5.103 5.103 5.127 -0.024 RESID 69 (L): C 172.631 172.631 174.964 -2.333 RESID 69 (L): CA 51.018 51.018 53.908 -2.890 RESID 69 (L): CB 41.605 41.605 43.607 -2.002 RESID 69 (L): H 8.228 8.228 8.837 -0.609 RESID 70 (V): N 126.798 126.798 127.185 -0.387 RESID 70 (V): CA 57.924 57.924 59.755 -1.831 RESID 70 (V): CB 32.129 32.129 35.059 -2.930 RESID 70 (V): H 9.104 9.104 9.264 -0.160 RESID 71 (L): N 123.291 123.291 124.760 -1.469 RESID 71 (L): HA 4.924 4.924 4.777 0.147 RESID 71 (L): C 175.094 175.094 176.401 -1.307 RESID 71 (L): CA 51.286 51.286 53.535 -2.249 RESID 71 (L): CB 40.046 40.046 44.660 -4.614 RESID 71 (L): H 8.092 8.092 8.405 -0.313 RESID 72 (R): N 123.645 123.645 125.429 -1.784 RESID 72 (R): HA 4.187 4.187 4.543 -0.356 RESID 72 (R): C 172.602 172.602 174.541 -1.939 RESID 72 (R): CA 52.984 52.984 55.961 -2.977 RESID 72 (R): CB 28.598 28.598 31.389 -2.791 RESID 72 (R): H 8.530 8.530 8.369 0.161 RESID 73 (L): N 124.507 124.507 123.940 0.567 RESID 73 (L): HA 4.298 4.298 4.526 -0.228 RESID 73 (L): C 174.677 174.677 175.523 -0.846 RESID 73 (L): CA 52.180 52.180 54.482 -2.302 RESID 73 (L): CB 39.729 39.729 45.062 -5.333 RESID 73 (L): H 8.293 8.293 8.569 -0.276 RESID 74 (R): N 121.922 121.922 122.442 -0.520 RESID 74 (R): HA 4.213 4.213 4.665 -0.452 RESID 74 (R): C 174.093 174.093 176.448 -2.355 RESID 74 (R): CA 53.793 53.793 55.655 -1.862 RESID 74 (R): CB 27.972 27.972 32.190 -4.218 RESID 74 (R): H 8.358 8.358 8.487 -0.129 RESID 75 (G): N 111.019 111.019 110.887 0.132 RESID 75 (G): C 170.901 170.901 175.070 -4.169 RESID 75 (G): CA 42.518 42.518 45.550 -3.032 RESID 75 (G): H 8.413 8.413 8.656 -0.243 N HA C CA CB H RESID 3 (I): 0.134 -0.751 -4.285 -1.948 -1.546 0.091 RESID 4 (F): 0.486 0.559 -2.587 -4.168 -3.555 0.201 RESID 5 (V): -2.593 -0.143 -2.890 -3.430 -2.597 0.456 RESID 6 (K): -0.539 0.230 -1.933 -2.466 -2.017 -0.404 RESID 7 (T): 1.072 -0.003 -2.437 -1.595 -3.544 0.633 RESID 8 (L): 1.455 -0.040 -2.224 -2.290 -2.674 0.234 RESID 9 (T): -3.402 0.219 -5.040 -3.376 -3.270 -0.182 RESID 10 (G): -1.249 ----- -2.309 -2.323 ----- -0.094 RESID 11 (K): -0.842 -0.056 -2.411 -3.037 -2.510 -0.313 RESID 12 (T): -1.122 -0.060 -3.245 -2.065 -1.899 0.193 RESID 13 (I): -0.003 0.020 -3.027 -3.082 0.238 0.401 RESID 14 (T): -2.825 -0.182 -2.906 -2.699 -2.825 0.172 RESID 15 (L): -0.364 ----- ----- -2.826 -1.946 0.513 RESID 16 (E): 1.299 0.336 -1.922 -3.645 -3.693 -0.451 RESID 17 (V): -2.747 -0.085 -2.849 -3.265 -1.328 0.605 RESID 18 (E): -1.448 ----- ----- -2.735 -1.105 -0.280 RESID 19 (P): ----- -0.437 -3.793 -1.539 -2.480 ----- RESID 20 (S): -6.374 -0.194 -2.554 -2.861 -2.126 -0.904 RESID 21 (D): -1.660 -0.135 -2.023 -0.988 -0.799 0.196 RESID 22 (T): -2.475 0.597 -2.503 -4.875 -1.730 0.308 RESID 23 (I): -3.083 ----- ----- -5.428 -4.913 -0.479 RESID 24 (E): ----- -0.166 -2.308 -1.938 -3.675 ----- RESID 25 (N): 2.934 -0.225 -2.206 -2.839 -2.385 -0.647 RESID 26 (A): -0.102 -0.174 -2.795 -1.927 -5.138 -0.244 RESID 27 (K): -1.563 0.404 -0.923 -3.160 -1.209 0.539 RESID 28 (A): 1.759 0.014 -1.871 -2.623 -3.406 0.650 RESID 29 (K): 0.543 0.137 -1.748 -2.433 -1.899 0.203 RESID 30 (I): 1.668 ----- -2.051 -1.573 -3.796 0.117 RESID 31 (Q): 2.448 -0.341 -2.500 -2.366 -3.246 0.385 RESID 32 (D): 1.193 -0.240 -2.888 -1.917 -2.306 -0.027 RESID 33 (K): -3.044 -0.097 -2.909 -2.233 -2.393 -0.214 RESID 34 (E): -1.628 0.045 -2.030 -4.021 -0.449 0.148 RESID 35 (G): -0.560 ----- -3.251 -2.416 ----- 0.114 RESID 36 (I): -3.542 ----- ----- ----- ----- -0.301 RESID 38 (P): ----- ----- -2.799 -16.828 -1.635 ----- RESID 39 (D): -1.677 -0.122 -2.982 -2.940 -3.642 -0.025 RESID 40 (Q): 0.101 -0.178 -3.513 -3.105 -3.446 -0.333 RESID 41 (Q): -3.156 0.063 -1.744 -3.648 -0.371 -0.232 RESID 42 (R): -1.784 -0.270 -2.792 -2.449 -5.097 -0.303 RESID 43 (L): -1.666 0.012 -2.908 -3.467 -0.743 -0.025 RESID 44 (I): -1.037 0.061 -0.908 -3.448 -3.140 -0.042 RESID 45 (F): -1.159 0.246 -2.483 -3.426 -1.710 -0.264 RESID 46 (A): -28.611 0.055 -3.010 -2.275 -2.706 0.525 RESID 47 (G): -1.042 ----- -3.368 -2.283 ----- -0.229 RESID 48 (K): 0.322 0.047 -3.608 -3.620 -2.329 0.484 RESID 49 (Q): -0.453 0.095 -2.385 -2.634 -3.548 -0.030 RESID 50 (L): -1.050 -0.485 -2.994 -2.303 -4.158 0.458 RESID 51 (E): 3.103 -0.332 -3.044 -1.436 -4.203 0.009 RESID 52 (D): 0.087 -0.495 ----- -1.033 -2.718 -0.483 RESID 53 (G): ----- ----- -2.458 -2.531 ----- ----- RESID 54 (R): -3.751 -0.016 -3.474 -2.520 -0.562 -0.306 RESID 55 (T): -2.407 0.342 -2.196 -2.273 -2.628 -0.421 RESID 56 (L): -1.703 -0.026 -0.837 -2.425 -4.503 -0.727 RESID 57 (S): 0.790 -0.045 -0.762 -3.152 -2.825 0.400 RESID 58 (D): 3.000 -0.219 -3.164 -1.917 -3.117 0.385 RESID 59 (Y): -1.355 0.105 -2.415 -3.799 -1.165 -0.649 RESID 60 (N): 2.594 -0.069 -3.659 -2.655 -1.802 0.738 RESID 61 (I): -0.249 -0.463 -4.491 -2.555 -4.120 -0.924 RESID 62 (Q): -1.484 0.001 -2.756 -4.434 -0.213 -0.194 RESID 63 (K): 2.846 -0.390 -3.231 -2.446 -3.223 -0.112 RESID 64 (E): -2.507 -1.333 -3.745 0.166 -7.262 0.980 RESID 65 (S): 0.320 0.129 -4.714 -1.811 -1.708 -0.085 RESID 66 (T): -0.474 0.110 -3.244 -1.792 -2.489 0.214 RESID 67 (L): -0.706 0.133 -3.057 -2.913 -3.006 0.106 RESID 68 (H): -2.776 -0.182 -3.651 -1.855 -1.668 -0.151 RESID 69 (L): -2.282 -0.024 -2.333 -2.890 -2.002 -0.609 RESID 70 (V): -0.387 ----- ----- -1.831 -2.930 -0.160 RESID 71 (L): -1.469 0.147 -1.307 -2.249 -4.614 -0.313 RESID 72 (R): -1.784 -0.356 -1.939 -2.977 -2.791 0.161 RESID 73 (L): 0.567 -0.228 -0.846 -2.302 -5.333 -0.276 RESID 74 (R): -0.520 -0.452 -2.355 -1.862 -4.218 -0.129 RESID 75 (G): 0.132 ----- -4.169 -3.032 ----- -0.243 DATA CS_STAT_INFO N RMS: 3.961 ppm Count: 69 Average Difference: 1.128 +/- 3.825 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 66 Average Difference: 0.037 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 2.818 ppm Count: 67 Average Difference: 2.665 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 3.420 ppm Count: 72 Average Difference: 2.852 +/- 1.900 ppm DATA CS_STAT_INFO CB RMS: 3.006 ppm Count: 67 Average Difference: 2.650 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 69 Average Difference: 0.010 +/- 0.406 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 120.930 1.914 RESID 2 (Q): HA 5.175 5.175 5.289 -0.114 RESID 2 (Q): C 173.044 173.044 174.821 -1.777 RESID 2 (Q): CA 52.349 52.349 54.105 -1.756 RESID 2 (Q): CB 27.798 27.798 30.909 -3.111 RESID 2 (Q): H 8.830 8.830 8.149 0.681 RESID 3 (I): N 115.593 115.593 115.941 -0.348 RESID 3 (I): HA 4.062 4.062 4.487 -0.425 RESID 3 (I): C 169.741 169.741 174.008 -4.267 RESID 3 (I): CA 56.746 56.746 59.097 -2.351 RESID 3 (I): CB 38.972 38.972 40.827 -1.855 RESID 3 (I): H 8.271 8.271 8.275 -0.004 RESID 4 (F): N 118.748 118.748 118.276 0.472 RESID 4 (F): HA 5.522 5.522 5.224 0.298 RESID 4 (F): C 172.315 172.315 174.856 -2.541 RESID 4 (F): CA 52.589 52.589 56.312 -3.723 RESID 4 (F): CB 38.581 38.581 42.202 -3.621 RESID 4 (F): H 8.567 8.567 8.492 0.075 RESID 5 (V): N 121.330 121.330 122.997 -1.667 RESID 5 (V): HA 4.650 4.650 4.793 -0.143 RESID 5 (V): C 172.057 172.057 174.756 -2.699 RESID 5 (V): CA 57.736 57.736 60.974 -3.238 RESID 5 (V): CB 31.447 31.447 34.545 -3.098 RESID 5 (V): H 9.265 9.265 8.939 0.326 RESID 6 (K): N 127.748 127.748 128.912 -1.164 RESID 6 (K): HA 5.198 5.198 5.223 -0.025 RESID 6 (K): C 174.397 174.397 176.184 -1.787 RESID 6 (K): CA 51.909 51.909 54.159 -2.250 RESID 6 (K): CB 31.628 31.628 34.990 -3.362 RESID 6 (K): H 8.877 8.877 9.302 -0.425 RESID 7 (T): N 115.238 115.238 117.334 -2.096 RESID 7 (T): HA 4.834 4.834 4.874 -0.040 RESID 7 (T): C 174.188 174.188 176.512 -2.324 RESID 7 (T): CA 57.716 57.716 59.268 -1.552 RESID 7 (T): CB 67.853 67.853 70.990 -3.137 RESID 7 (T): H 8.665 8.665 8.412 0.253 RESID 8 (L): N 121.464 121.464 118.877 2.587 RESID 8 (L): HA 4.214 4.214 4.382 -0.168 RESID 8 (L): C 176.092 176.092 177.924 -1.832 RESID 8 (L): CA 54.818 54.818 57.452 -2.634 RESID 8 (L): CB 39.197 39.197 39.818 -0.621 RESID 8 (L): H 9.081 9.081 8.766 0.315 RESID 9 (T): N 105.883 105.883 107.974 -2.091 RESID 9 (T): HA 4.501 4.501 4.389 0.112 RESID 9 (T): C 170.883 170.883 175.813 -4.930 RESID 9 (T): CA 58.697 58.697 61.510 -2.813 RESID 9 (T): CB 66.378 66.378 69.186 -2.808 RESID 9 (T): H 7.576 7.576 7.470 0.106 RESID 10 (G): N 109.808 109.808 111.266 -1.458 RESID 10 (G): C 171.238 171.238 174.444 -3.206 RESID 10 (G): CA 42.672 42.672 45.430 -2.758 RESID 10 (G): H 7.715 7.715 7.869 -0.154 RESID 11 (K): N 121.909 121.909 121.847 0.062 RESID 11 (K): HA 4.260 4.260 4.307 -0.047 RESID 11 (K): C 173.006 173.006 175.311 -2.305 RESID 11 (K): CA 53.587 53.587 56.483 -2.896 RESID 11 (K): CB 30.713 30.713 33.657 -2.944 RESID 11 (K): H 7.203 7.203 7.451 -0.248 RESID 12 (T): N 120.562 120.562 121.372 -0.810 RESID 12 (T): HA 4.955 4.955 5.062 -0.107 RESID 12 (T): C 171.569 171.569 174.411 -2.842 RESID 12 (T): CA 59.745 59.745 62.121 -2.376 RESID 12 (T): CB 67.013 67.013 69.227 -2.214 RESID 12 (T): H 8.569 8.569 8.363 0.206 RESID 13 (I): N 127.751 127.751 129.489 -1.738 RESID 13 (I): HA 4.435 4.435 4.381 0.054 RESID 13 (I): C 172.459 172.459 175.565 -3.106 RESID 13 (I): CA 57.259 57.259 60.384 -3.125 RESID 13 (I): CB 38.142 38.142 38.562 -0.420 RESID 13 (I): H 9.486 9.486 9.182 0.304 RESID 14 (T): N 121.157 121.157 123.496 -2.339 RESID 14 (T): HA 4.881 4.881 5.100 -0.219 RESID 14 (T): C 170.924 170.924 174.066 -3.142 RESID 14 (T): CA 59.218 59.218 61.697 -2.479 RESID 14 (T): CB 66.959 66.959 69.853 -2.893 RESID 14 (T): H 8.677 8.677 8.535 0.142 RESID 15 (L): N 125.263 125.263 125.382 -0.119 RESID 15 (L): CA 50.091 50.091 53.094 -3.003 RESID 15 (L): CB 44.065 44.065 46.401 -2.336 RESID 15 (L): H 8.723 8.723 8.157 0.566 RESID 16 (E): N 123.157 123.157 121.369 1.788 RESID 16 (E): HA 4.829 4.829 5.009 -0.180 RESID 16 (E): C 172.992 172.992 175.945 -2.953 RESID 16 (E): CA 52.148 52.148 55.422 -3.274 RESID 16 (E): CB 26.950 26.950 30.428 -3.478 RESID 16 (E): H 8.063 8.063 8.526 -0.463 RESID 17 (V): N 117.580 117.580 118.577 -0.997 RESID 17 (V): HA 4.607 4.607 4.687 -0.080 RESID 17 (V): C 171.487 171.487 174.579 -3.092 RESID 17 (V): CA 55.770 55.770 59.642 -3.872 RESID 17 (V): CB 33.896 33.896 35.078 -1.182 RESID 17 (V): H 8.771 8.771 7.747 1.024 RESID 18 (E): N 119.693 119.693 122.746 -3.053 RESID 18 (E): CA 50.107 50.107 53.002 -2.895 RESID 18 (E): CB 27.851 27.851 31.200 -3.349 RESID 18 (E): H 8.666 8.666 9.438 -0.772 RESID 19 (P): HA 4.008 4.008 4.042 -0.034 RESID 19 (P): C 172.569 172.569 177.321 -4.752 RESID 19 (P): CA 62.659 62.659 65.933 -3.274 RESID 19 (P): CB 29.100 29.100 31.833 -2.733 RESID 20 (S): N 103.369 103.369 109.159 -5.790 RESID 20 (S): HA 4.276 4.276 4.401 -0.125 RESID 20 (S): C 171.991 171.991 175.441 -3.450 RESID 20 (S): CA 54.766 54.766 58.736 -3.970 RESID 20 (S): CB 60.697 60.697 62.355 -1.658 RESID 20 (S): H 6.980 6.980 8.309 -1.329 RESID 21 (D): N 123.727 123.727 124.143 -0.416 RESID 21 (D): HA 4.615 4.615 4.737 -0.122 RESID 21 (D): C 173.377 173.377 175.091 -1.714 RESID 21 (D): CA 52.928 52.928 53.875 -0.947 RESID 21 (D): CB 38.218 38.218 39.142 -0.924 RESID 21 (D): H 7.939 7.939 8.450 -0.511 RESID 22 (T): N 108.327 108.327 110.828 -2.501 RESID 22 (T): HA 4.765 4.765 4.180 0.585 RESID 22 (T): C 173.864 173.864 176.301 -2.437 RESID 22 (T): CA 57.170 57.170 62.003 -4.833 RESID 22 (T): CB 68.745 68.745 70.303 -1.558 RESID 22 (T): H 7.838 7.838 7.508 0.330 RESID 23 (I): N 121.289 121.289 124.882 -3.593 RESID 23 (I): CA 59.605 59.605 65.254 -5.649 RESID 23 (I): CB 32.098 32.098 37.174 -5.076 RESID 23 (I): H 8.377 8.377 8.708 -0.331 RESID 24 (E): HA 3.778 3.778 3.981 -0.203 RESID 24 (E): C 176.287 176.287 179.048 -2.761 RESID 24 (E): CA 57.922 57.922 59.646 -1.724 RESID 24 (E): CB 25.951 25.951 29.443 -3.492 RESID 25 (N): N 121.354 121.354 117.863 3.491 RESID 25 (N): HA 4.294 4.294 4.546 -0.252 RESID 25 (N): C 175.381 175.381 177.595 -2.214 RESID 25 (N): CA 53.288 53.288 55.869 -2.581 RESID 25 (N): CB 35.772 35.772 38.814 -3.042 RESID 25 (N): H 7.934 7.934 8.479 -0.545 RESID 26 (A): N 123.210 123.210 122.728 0.482 RESID 26 (A): HA 3.814 3.814 3.993 -0.179 RESID 26 (A): C 176.419 176.419 179.341 -2.922 RESID 26 (A): CA 53.148 53.148 55.202 -2.054 RESID 26 (A): CB 13.219 13.219 18.424 -5.205 RESID 26 (A): H 8.082 8.082 8.266 -0.184 RESID 27 (K): N 116.593 116.593 118.009 -1.416 RESID 27 (K): HA 4.458 4.458 4.144 0.314 RESID 27 (K): C 177.725 177.725 178.633 -0.908 RESID 27 (K): CA 56.376 56.376 59.369 -2.993 RESID 27 (K): CB 31.107 31.107 32.380 -1.273 RESID 27 (K): H 8.435 8.435 7.908 0.527 RESID 28 (A): N 124.181 124.181 122.549 1.632 RESID 28 (A): HA 4.060 4.060 4.016 0.044 RESID 28 (A): C 177.553 177.553 179.268 -1.715 RESID 28 (A): CA 52.586 52.586 55.226 -2.640 RESID 28 (A): CB 14.926 14.926 18.297 -3.371 RESID 28 (A): H 7.994 7.994 7.505 0.489 RESID 29 (K): N 119.797 119.797 119.409 0.388 RESID 29 (K): HA 4.108 4.108 3.982 0.126 RESID 29 (K): C 177.518 177.518 179.266 -1.748 RESID 29 (K): CA 56.973 56.973 59.411 -2.438 RESID 29 (K): CB 30.513 30.513 32.415 -1.902 RESID 29 (K): H 7.772 7.772 7.438 0.334 RESID 30 (I): N 121.733 121.733 119.967 1.766 RESID 30 (I): C 175.418 175.418 177.305 -1.887 RESID 30 (I): CA 63.402 63.402 65.255 -1.853 RESID 30 (I): CB 34.176 34.176 38.021 -3.845 RESID 30 (I): H 8.116 8.116 7.753 0.363 RESID 31 (Q): N 123.502 123.502 120.819 2.683 RESID 31 (Q): HA 3.717 3.717 3.961 -0.244 RESID 31 (Q): C 176.105 176.105 178.400 -2.295 RESID 31 (Q): CA 57.280 57.280 59.570 -2.290 RESID 31 (Q): CB 24.923 24.923 28.312 -3.389 RESID 31 (Q): H 8.470 8.470 7.992 0.478 RESID 32 (D): N 119.845 119.845 117.631 2.214 RESID 32 (D): HA 4.240 4.240 4.466 -0.226 RESID 32 (D): C 174.580 174.580 177.371 -2.791 RESID 32 (D): CA 54.645 54.645 56.355 -1.710 RESID 32 (D): CB 38.278 38.278 40.743 -2.465 RESID 32 (D): H 7.968 7.968 7.973 -0.005 RESID 33 (K): N 115.538 115.538 118.562 -3.024 RESID 33 (K): HA 4.221 4.221 4.314 -0.093 RESID 33 (K): C 175.061 175.061 178.039 -2.978 RESID 33 (K): CA 55.646 55.646 57.732 -2.086 RESID 33 (K): CB 31.375 31.375 33.830 -2.455 RESID 33 (K): H 7.317 7.317 7.466 -0.149 RESID 34 (E): N 114.381 114.381 116.419 -2.038 RESID 34 (E): HA 4.478 4.478 4.432 0.046 RESID 34 (E): C 175.201 175.201 177.038 -1.837 RESID 34 (E): CA 52.647 52.647 56.449 -3.802 RESID 34 (E): CB 30.534 30.534 31.125 -0.591 RESID 34 (E): H 8.641 8.641 8.418 0.223 RESID 35 (G): N 108.886 108.886 108.905 -0.019 RESID 35 (G): C 170.752 170.752 174.135 -3.383 RESID 35 (G): CA 43.318 43.318 45.684 -2.366 RESID 35 (G): H 8.485 8.485 8.379 0.106 RESID 36 (I): N 117.194 117.194 120.681 -3.487 RESID 36 (I): H 7.001 7.001 7.468 -0.467 RESID 38 (P): C 175.477 175.477 177.706 -2.229 RESID 38 (P): CA 48.557 48.557 65.343 -16.786 RESID 38 (P): CB 30.070 30.070 31.847 -1.777 RESID 39 (D): N 113.577 113.577 116.498 -2.921 RESID 39 (D): HA 4.322 4.322 4.466 -0.144 RESID 39 (D): C 174.305 174.305 177.146 -2.841 RESID 39 (D): CA 53.112 53.112 56.502 -3.390 RESID 39 (D): CB 37.063 37.063 40.599 -3.536 RESID 39 (D): H 8.464 8.464 8.424 0.040 RESID 40 (Q): N 116.928 116.928 117.566 -0.638 RESID 40 (Q): HA 4.362 4.362 4.817 -0.455 RESID 40 (Q): C 172.581 172.581 174.757 -2.176 RESID 40 (Q): CA 52.949 52.949 55.034 -2.085 RESID 40 (Q): CB 27.400 27.400 29.733 -2.333 RESID 40 (Q): H 7.760 7.760 8.282 -0.522 RESID 41 (Q): N 118.031 118.031 118.955 -0.924 RESID 41 (Q): HA 4.126 4.126 4.438 -0.312 RESID 41 (Q): C 173.403 173.403 175.151 -1.748 RESID 41 (Q): CA 53.876 53.876 55.656 -1.780 RESID 41 (Q): CB 28.849 28.849 30.099 -1.250 RESID 41 (Q): H 7.408 7.408 7.136 0.272 RESID 42 (R): N 123.035 123.035 124.711 -1.676 RESID 42 (R): HA 4.394 4.394 4.647 -0.253 RESID 42 (R): C 171.201 171.201 174.198 -2.997 RESID 42 (R): CA 52.379 52.379 54.575 -2.196 RESID 42 (R): CB 28.878 28.878 33.639 -4.761 RESID 42 (R): H 8.457 8.457 8.383 0.074 RESID 43 (L): N 124.333 124.333 127.057 -2.724 RESID 43 (L): HA 5.251 5.251 5.057 0.194 RESID 43 (L): C 172.511 172.511 175.477 -2.966 RESID 43 (L): CA 50.339 50.339 54.181 -3.842 RESID 43 (L): CB 42.987 42.987 43.431 -0.444 RESID 43 (L): H 8.712 8.712 8.804 -0.092 RESID 44 (I): N 122.410 122.410 123.854 -1.444 RESID 44 (I): HA 4.846 4.846 4.720 0.126 RESID 44 (I): C 173.062 173.062 174.148 -1.086 RESID 44 (I): CA 56.299 56.299 59.891 -3.592 RESID 44 (I): CB 38.425 38.425 41.307 -2.882 RESID 44 (I): H 9.027 9.027 9.166 -0.139 RESID 45 (F): N 125.022 125.022 126.548 -1.526 RESID 45 (F): HA 5.107 5.107 5.005 0.102 RESID 45 (F): C 171.853 171.853 174.251 -2.398 RESID 45 (F): CA 53.721 53.721 57.157 -3.436 RESID 45 (F): CB 40.913 40.913 42.844 -1.931 RESID 45 (F): H 8.760 8.760 8.953 -0.193 RESID 46 (A): N 101.024 101.024 129.012 -27.988 RESID 46 (A): HA 3.629 3.629 3.601 0.028 RESID 46 (A): C 174.575 174.575 177.715 -3.140 RESID 46 (A): CA 49.710 49.710 52.779 -3.069 RESID 46 (A): CB 13.728 13.728 17.035 -3.307 RESID 46 (A): H 8.924 8.924 8.463 0.461 RESID 47 (G): N 102.622 102.622 103.748 -1.126 RESID 47 (G): C 171.009 171.009 174.393 -3.384 RESID 47 (G): CA 42.643 42.643 45.430 -2.787 RESID 47 (G): H 8.091 8.091 8.490 -0.399 RESID 48 (K): N 121.881 121.881 121.639 0.242 RESID 48 (K): HA 4.516 4.516 4.532 -0.016 RESID 48 (K): C 171.863 171.863 175.206 -3.343 RESID 48 (K): CA 51.860 51.860 55.128 -3.268 RESID 48 (K): CB 31.726 31.726 34.443 -2.717 RESID 48 (K): H 7.889 7.889 7.531 0.358 RESID 49 (Q): N 122.956 122.956 124.351 -1.395 RESID 49 (Q): HA 4.423 4.423 4.305 0.118 RESID 49 (Q): C 172.842 172.842 175.595 -2.753 RESID 49 (Q): CA 53.182 53.182 55.799 -2.617 RESID 49 (Q): CB 26.317 26.317 29.997 -3.680 RESID 49 (Q): H 8.568 8.568 8.676 -0.108 RESID 50 (L): N 125.688 125.688 127.318 -1.630 RESID 50 (L): HA 3.936 3.936 4.391 -0.455 RESID 50 (L): C 173.898 173.898 176.923 -3.025 RESID 50 (L): CA 51.622 51.622 54.198 -2.576 RESID 50 (L): CB 38.560 38.560 42.559 -3.998 RESID 50 (L): H 8.469 8.469 8.002 0.467 RESID 51 (E): N 123.295 123.295 120.993 2.302 RESID 51 (E): HA 4.390 4.390 4.638 -0.248 RESID 51 (E): C 172.755 172.755 175.414 -2.659 RESID 51 (E): CA 53.291 53.291 54.638 -1.347 RESID 51 (E): CB 29.077 29.077 33.086 -4.009 RESID 51 (E): H 8.300 8.300 8.478 -0.178 RESID 52 (D): N 120.648 120.648 122.224 -1.576 RESID 52 (D): HA 3.967 3.967 4.534 -0.567 RESID 52 (D): CA 53.788 53.788 55.292 -1.504 RESID 52 (D): CB 38.031 38.031 40.777 -2.746 RESID 52 (D): H 8.102 8.102 8.622 -0.520 RESID 53 (G): C 172.142 172.142 174.413 -2.271 RESID 53 (G): CA 42.457 42.457 44.856 -2.399 RESID 54 (R): N 119.409 119.409 122.869 -3.460 RESID 54 (R): HA 4.609 4.609 4.784 -0.175 RESID 54 (R): C 172.600 172.600 175.938 -3.338 RESID 54 (R): CA 51.728 51.728 53.768 -2.040 RESID 54 (R): CB 29.778 29.778 30.355 -0.577 RESID 54 (R): H 7.377 7.377 7.743 -0.366 RESID 55 (T): N 108.818 108.818 111.645 -2.827 RESID 55 (T): HA 5.100 5.100 4.836 0.264 RESID 55 (T): C 173.646 173.646 175.808 -2.162 RESID 55 (T): CA 57.137 57.137 59.447 -2.310 RESID 55 (T): CB 69.392 69.392 71.599 -2.207 RESID 55 (T): H 8.722 8.722 8.872 -0.150 RESID 56 (L): N 118.820 118.820 120.824 -2.004 RESID 56 (L): HA 4.003 4.003 3.987 0.016 RESID 56 (L): C 178.116 178.116 178.700 -0.584 RESID 56 (L): CA 56.212 56.212 58.428 -2.216 RESID 56 (L): CB 37.117 37.117 41.195 -4.078 RESID 56 (L): H 8.274 8.274 8.352 -0.078 RESID 57 (S): N 113.308 113.308 112.665 0.643 RESID 57 (S): HA 4.156 4.156 4.217 -0.061 RESID 57 (S): C 175.496 175.496 176.196 -0.700 RESID 57 (S): CA 58.303 58.303 60.807 -2.504 RESID 57 (S): CB 59.833 59.833 62.835 -3.002 RESID 57 (S): H 8.460 8.460 8.082 0.378 RESID 58 (D): N 124.730 124.730 122.683 2.047 RESID 58 (D): HA 4.213 4.213 4.437 -0.224 RESID 58 (D): C 174.580 174.580 177.717 -3.137 RESID 58 (D): CA 54.680 54.680 56.616 -1.936 RESID 58 (D): CB 37.616 37.616 40.493 -2.877 RESID 58 (D): H 7.870 7.870 7.538 0.332 RESID 59 (Y): N 115.818 115.818 117.525 -1.707 RESID 59 (Y): HA 4.570 4.570 4.498 0.072 RESID 59 (Y): C 171.991 171.991 175.421 -3.430 RESID 59 (Y): CA 55.415 55.415 58.883 -3.468 RESID 59 (Y): CB 37.102 37.102 38.673 -1.571 RESID 59 (Y): H 7.201 7.201 7.870 -0.669 RESID 60 (N): N 115.567 115.567 115.114 0.453 RESID 60 (N): HA 4.272 4.272 4.382 -0.110 RESID 60 (N): C 171.465 171.465 175.062 -3.597 RESID 60 (N): CA 51.490 51.490 54.310 -2.820 RESID 60 (N): CB 34.479 34.479 37.672 -3.193 RESID 60 (N): H 8.111 8.111 7.533 0.578 RESID 61 (I): N 118.803 118.803 119.635 -0.832 RESID 61 (I): HA 3.238 3.238 3.648 -0.410 RESID 61 (I): C 171.644 171.644 175.636 -3.992 RESID 61 (I): CA 59.823 59.823 62.654 -2.831 RESID 61 (I): CB 34.075 34.075 38.157 -4.082 RESID 61 (I): H 7.054 7.054 7.864 -0.810 RESID 62 (Q): N 125.162 125.162 126.441 -1.279 RESID 62 (Q): HA 4.418 4.418 4.416 0.002 RESID 62 (Q): C 172.617 172.617 175.299 -2.682 RESID 62 (Q): CA 50.846 50.846 55.182 -4.336 RESID 62 (Q): CB 29.645 29.645 29.683 -0.038 RESID 62 (Q): H 7.590 7.590 7.774 -0.184 RESID 63 (K): N 120.584 120.584 117.713 2.871 RESID 63 (K): HA 3.856 3.856 4.241 -0.385 RESID 63 (K): C 173.326 173.326 176.334 -3.008 RESID 63 (K): CA 55.335 55.335 57.715 -2.380 RESID 63 (K): CB 29.776 29.776 32.986 -3.210 RESID 63 (K): H 8.388 8.388 8.481 -0.093 RESID 64 (E): N 115.246 115.246 117.833 -2.587 RESID 64 (E): HA 3.246 3.246 4.634 -1.388 RESID 64 (E): C 172.458 172.458 175.956 -3.498 RESID 64 (E): CA 55.717 55.717 55.600 0.117 RESID 64 (E): CB 23.352 23.352 30.622 -7.270 RESID 64 (E): H 9.263 9.263 8.175 1.088 RESID 65 (S): N 115.343 115.343 115.361 -0.018 RESID 65 (S): HA 4.530 4.530 4.387 0.143 RESID 65 (S): C 169.283 169.283 173.912 -4.629 RESID 65 (S): CA 58.417 58.417 59.609 -1.192 RESID 65 (S): CB 62.184 62.184 63.724 -1.540 RESID 65 (S): H 7.749 7.749 7.899 -0.150 RESID 66 (T): N 117.280 117.280 118.555 -1.275 RESID 66 (T): HA 5.187 5.187 5.031 0.156 RESID 66 (T): C 170.924 170.924 174.217 -3.293 RESID 66 (T): CA 59.839 59.839 62.161 -2.322 RESID 66 (T): CB 67.484 67.484 69.529 -2.045 RESID 66 (T): H 8.643 8.643 8.437 0.206 RESID 67 (L): N 128.021 128.021 128.234 -0.213 RESID 67 (L): HA 5.001 5.001 4.722 0.279 RESID 67 (L): C 172.619 172.619 175.401 -2.782 RESID 67 (L): CA 51.194 51.194 54.047 -2.853 RESID 67 (L): CB 41.840 41.840 45.168 -3.328 RESID 67 (L): H 9.371 9.371 9.299 0.072 RESID 68 (H): N 118.799 118.799 120.781 -1.982 RESID 68 (H): HA 5.079 5.079 4.967 0.112 RESID 68 (H): C 170.775 170.775 174.140 -3.365 RESID 68 (H): CA 53.123 53.123 55.954 -2.831 RESID 68 (H): CB 29.299 29.299 30.682 -1.383 RESID 68 (H): H 9.153 9.153 9.256 -0.103 RESID 69 (L): N 123.850 123.850 128.356 -4.506 RESID 69 (L): HA 5.103 5.103 5.065 0.038 RESID 69 (L): C 172.631 172.631 174.762 -2.131 RESID 69 (L): CA 51.018 51.018 53.939 -2.921 RESID 69 (L): CB 41.605 41.605 43.011 -1.405 RESID 69 (L): H 8.228 8.228 9.054 -0.826 RESID 70 (V): N 126.798 126.798 128.232 -1.434 RESID 70 (V): CA 57.924 57.924 59.809 -1.885 RESID 70 (V): CB 32.129 32.129 34.927 -2.798 RESID 70 (V): H 9.104 9.104 9.178 -0.074 RESID 71 (L): N 123.291 123.291 124.165 -0.874 RESID 71 (L): HA 4.924 4.924 5.200 -0.276 RESID 71 (L): C 175.094 175.094 176.779 -1.685 RESID 71 (L): CA 51.286 51.286 53.873 -2.587 RESID 71 (L): CB 40.046 40.046 43.367 -3.321 RESID 71 (L): H 8.092 8.092 8.421 -0.329 RESID 72 (R): N 123.645 123.645 122.465 1.180 RESID 72 (R): HA 4.187 4.187 4.645 -0.458 RESID 72 (R): C 172.602 172.602 174.551 -1.949 RESID 72 (R): CA 52.984 52.984 54.765 -1.781 RESID 72 (R): CB 28.598 28.598 32.513 -3.915 RESID 72 (R): H 8.530 8.530 8.295 0.235 RESID 73 (L): N 124.507 124.507 120.141 4.366 RESID 73 (L): HA 4.298 4.298 3.984 0.314 RESID 73 (L): C 174.677 174.677 175.255 -0.578 RESID 73 (L): CA 52.180 52.180 55.297 -3.117 RESID 73 (L): CB 39.729 39.729 41.864 -2.135 RESID 73 (L): H 8.293 8.293 8.624 -0.331 RESID 74 (R): N 121.922 121.922 121.727 0.195 RESID 74 (R): HA 4.213 4.213 4.572 -0.359 RESID 74 (R): C 174.093 174.093 176.697 -2.604 RESID 74 (R): CA 53.793 53.793 55.491 -1.698 RESID 74 (R): CB 27.972 27.972 31.135 -3.163 RESID 74 (R): H 8.358 8.358 8.106 0.252 RESID 75 (G): N 111.019 111.019 113.288 -2.269 RESID 75 (G): C 170.901 170.901 175.482 -4.581 RESID 75 (G): CA 42.518 42.518 45.447 -2.929 RESID 75 (G): H 8.413 8.413 8.773 -0.360 N HA C CA CB H RESID 3 (I): -0.348 -0.425 -4.267 -2.351 -1.855 -0.004 RESID 4 (F): 0.472 0.298 -2.541 -3.723 -3.621 0.075 RESID 5 (V): -1.667 -0.143 -2.699 -3.238 -3.098 0.326 RESID 6 (K): -1.164 -0.025 -1.787 -2.250 -3.362 -0.425 RESID 7 (T): -2.096 -0.040 -2.324 -1.552 -3.137 0.253 RESID 8 (L): 2.587 -0.168 -1.832 -2.634 -0.621 0.315 RESID 9 (T): -2.091 0.112 -4.930 -2.813 -2.808 0.106 RESID 10 (G): -1.458 ----- -3.206 -2.758 ----- -0.154 RESID 11 (K): 0.062 -0.047 -2.305 -2.896 -2.944 -0.248 RESID 12 (T): -0.810 -0.107 -2.842 -2.376 -2.214 0.206 RESID 13 (I): -1.738 0.054 -3.106 -3.125 -0.420 0.304 RESID 14 (T): -2.339 -0.219 -3.142 -2.479 -2.893 0.142 RESID 15 (L): -0.119 ----- ----- -3.003 -2.336 0.566 RESID 16 (E): 1.788 -0.180 -2.953 -3.274 -3.478 -0.463 RESID 17 (V): -0.997 -0.080 -3.092 -3.872 -1.182 1.024 RESID 18 (E): -3.053 ----- ----- -2.895 -3.349 -0.772 RESID 19 (P): ----- -0.034 -4.752 -3.274 -2.733 ----- RESID 20 (S): -5.790 -0.125 -3.450 -3.970 -1.658 -1.329 RESID 21 (D): -0.416 -0.122 -1.714 -0.947 -0.924 -0.511 RESID 22 (T): -2.501 0.585 -2.437 -4.833 -1.558 0.330 RESID 23 (I): -3.593 ----- ----- -5.649 -5.076 -0.331 RESID 24 (E): ----- -0.203 -2.761 -1.724 -3.492 ----- RESID 25 (N): 3.491 -0.252 -2.214 -2.581 -3.042 -0.545 RESID 26 (A): 0.482 -0.179 -2.922 -2.054 -5.205 -0.184 RESID 27 (K): -1.416 0.314 -0.908 -2.993 -1.273 0.527 RESID 28 (A): 1.632 0.044 -1.715 -2.640 -3.371 0.489 RESID 29 (K): 0.388 0.126 -1.748 -2.438 -1.902 0.334 RESID 30 (I): 1.766 ----- -1.887 -1.853 -3.845 0.363 RESID 31 (Q): 2.683 -0.244 -2.295 -2.290 -3.389 0.478 RESID 32 (D): 2.214 -0.226 -2.791 -1.710 -2.465 -0.005 RESID 33 (K): -3.024 -0.093 -2.978 -2.086 -2.455 -0.149 RESID 34 (E): -2.038 0.046 -1.837 -3.802 -0.591 0.223 RESID 35 (G): -0.019 ----- -3.383 -2.366 ----- 0.106 RESID 36 (I): -3.487 ----- ----- ----- ----- -0.467 RESID 38 (P): ----- ----- -2.229 -16.786 -1.777 ----- RESID 39 (D): -2.921 -0.144 -2.841 -3.390 -3.536 0.040 RESID 40 (Q): -0.638 -0.455 -2.176 -2.085 -2.333 -0.522 RESID 41 (Q): -0.924 -0.312 -1.748 -1.780 -1.250 0.272 RESID 42 (R): -1.676 -0.253 -2.997 -2.196 -4.761 0.074 RESID 43 (L): -2.724 0.194 -2.966 -3.842 -0.444 -0.092 RESID 44 (I): -1.444 0.126 -1.086 -3.592 -2.882 -0.139 RESID 45 (F): -1.526 0.102 -2.398 -3.436 -1.931 -0.193 RESID 46 (A): -27.988 0.028 -3.140 -3.069 -3.307 0.461 RESID 47 (G): -1.126 ----- -3.384 -2.787 ----- -0.399 RESID 48 (K): 0.242 -0.016 -3.343 -3.268 -2.717 0.358 RESID 49 (Q): -1.395 0.118 -2.753 -2.617 -3.680 -0.108 RESID 50 (L): -1.630 -0.455 -3.025 -2.576 -3.998 0.467 RESID 51 (E): 2.302 -0.248 -2.659 -1.347 -4.009 -0.178 RESID 52 (D): -1.576 -0.567 ----- -1.504 -2.746 -0.520 RESID 53 (G): ----- ----- -2.271 -2.399 ----- ----- RESID 54 (R): -3.460 -0.175 -3.338 -2.040 -0.577 -0.366 RESID 55 (T): -2.827 0.264 -2.162 -2.310 -2.207 -0.150 RESID 56 (L): -2.004 0.016 -0.584 -2.216 -4.078 -0.078 RESID 57 (S): 0.643 -0.061 -0.700 -2.504 -3.002 0.378 RESID 58 (D): 2.047 -0.224 -3.137 -1.936 -2.877 0.332 RESID 59 (Y): -1.707 0.072 -3.430 -3.468 -1.571 -0.669 RESID 60 (N): 0.453 -0.110 -3.597 -2.820 -3.193 0.578 RESID 61 (I): -0.832 -0.410 -3.992 -2.831 -4.082 -0.810 RESID 62 (Q): -1.279 0.002 -2.682 -4.336 -0.038 -0.184 RESID 63 (K): 2.871 -0.385 -3.008 -2.380 -3.210 -0.093 RESID 64 (E): -2.587 -1.388 -3.498 0.117 -7.270 1.088 RESID 65 (S): -0.018 0.143 -4.629 -1.192 -1.540 -0.150 RESID 66 (T): -1.275 0.156 -3.293 -2.322 -2.045 0.206 RESID 67 (L): -0.213 0.279 -2.782 -2.853 -3.328 0.072 RESID 68 (H): -1.982 0.112 -3.365 -2.831 -1.383 -0.103 RESID 69 (L): -4.506 0.038 -2.131 -2.921 -1.405 -0.826 RESID 70 (V): -1.434 ----- ----- -1.885 -2.798 -0.074 RESID 71 (L): -0.874 -0.276 -1.685 -2.587 -3.321 -0.329 RESID 72 (R): 1.180 -0.458 -1.949 -1.781 -3.915 0.235 RESID 73 (L): 4.366 0.314 -0.578 -3.117 -2.135 -0.331 RESID 74 (R): 0.195 -0.359 -2.604 -1.698 -3.163 0.252 RESID 75 (G): -2.269 ----- -4.581 -2.929 ----- -0.360 DATA CS_STAT_INFO N RMS: 3.964 ppm Count: 69 Average Difference: 1.148 +/- 3.821 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 66 Average Difference: 0.068 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 2.833 ppm Count: 67 Average Difference: 2.677 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 3.394 ppm Count: 72 Average Difference: 2.829 +/- 1.888 ppm DATA CS_STAT_INFO CB RMS: 2.971 ppm Count: 67 Average Difference: 2.685 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 69 Average Difference: 0.009 +/- 0.437 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 118.500 4.344 RESID 2 (Q): HA 5.175 5.175 4.036 1.139 RESID 2 (Q): C 173.044 173.044 173.727 -0.683 RESID 2 (Q): CA 52.349 52.349 56.405 -4.056 RESID 2 (Q): CB 27.798 27.798 27.810 -0.012 RESID 2 (Q): H 8.830 8.830 8.234 0.596 RESID 3 (I): N 115.593 115.593 115.100 0.493 RESID 3 (I): HA 4.062 4.062 4.872 -0.810 RESID 3 (I): C 169.741 169.741 174.043 -4.302 RESID 3 (I): CA 56.746 56.746 58.605 -1.859 RESID 3 (I): CB 38.972 38.972 40.569 -1.597 RESID 3 (I): H 8.271 8.271 8.124 0.147 RESID 4 (F): N 118.748 118.748 118.517 0.231 RESID 4 (F): HA 5.522 5.522 5.025 0.497 RESID 4 (F): C 172.315 172.315 175.116 -2.801 RESID 4 (F): CA 52.589 52.589 56.500 -3.911 RESID 4 (F): CB 38.581 38.581 42.137 -3.556 RESID 4 (F): H 8.567 8.567 8.185 0.382 RESID 5 (V): N 121.330 121.330 122.093 -0.763 RESID 5 (V): HA 4.650 4.650 4.447 0.203 RESID 5 (V): C 172.057 172.057 174.502 -2.445 RESID 5 (V): CA 57.736 57.736 61.062 -3.326 RESID 5 (V): CB 31.447 31.447 34.335 -2.888 RESID 5 (V): H 9.265 9.265 9.010 0.255 RESID 6 (K): N 127.748 127.748 128.068 -0.320 RESID 6 (K): HA 5.198 5.198 4.736 0.462 RESID 6 (K): C 174.397 174.397 175.910 -1.513 RESID 6 (K): CA 51.909 51.909 54.573 -2.664 RESID 6 (K): CB 31.628 31.628 34.626 -2.998 RESID 6 (K): H 8.877 8.877 9.179 -0.302 RESID 7 (T): N 115.238 115.238 114.257 0.981 RESID 7 (T): HA 4.834 4.834 4.769 0.065 RESID 7 (T): C 174.188 174.188 176.187 -1.999 RESID 7 (T): CA 57.716 57.716 59.591 -1.875 RESID 7 (T): CB 67.853 67.853 71.027 -3.174 RESID 7 (T): H 8.665 8.665 7.870 0.795 RESID 8 (L): N 121.464 121.464 119.776 1.688 RESID 8 (L): HA 4.214 4.214 4.251 -0.037 RESID 8 (L): C 176.092 176.092 177.747 -1.655 RESID 8 (L): CA 54.818 54.818 57.594 -2.776 RESID 8 (L): CB 39.197 39.197 41.693 -2.496 RESID 8 (L): H 9.081 9.081 8.858 0.223 RESID 9 (T): N 105.883 105.883 107.904 -2.021 RESID 9 (T): HA 4.501 4.501 4.289 0.212 RESID 9 (T): C 170.883 170.883 175.761 -4.878 RESID 9 (T): CA 58.697 58.697 61.860 -3.163 RESID 9 (T): CB 66.378 66.378 68.930 -2.553 RESID 9 (T): H 7.576 7.576 7.569 0.007 RESID 10 (G): N 109.808 109.808 111.251 -1.443 RESID 10 (G): C 171.238 171.238 173.568 -2.330 RESID 10 (G): CA 42.672 42.672 44.963 -2.291 RESID 10 (G): H 7.715 7.715 7.709 0.006 RESID 11 (K): N 121.909 121.909 122.981 -1.072 RESID 11 (K): HA 4.260 4.260 4.308 -0.048 RESID 11 (K): C 173.006 173.006 175.981 -2.975 RESID 11 (K): CA 53.587 53.587 56.200 -2.613 RESID 11 (K): CB 30.713 30.713 32.873 -2.160 RESID 11 (K): H 7.203 7.203 7.466 -0.263 RESID 12 (T): N 120.562 120.562 123.489 -2.927 RESID 12 (T): HA 4.955 4.955 4.862 0.093 RESID 12 (T): C 171.569 171.569 174.647 -3.078 RESID 12 (T): CA 59.745 59.745 62.188 -2.443 RESID 12 (T): CB 67.013 67.013 68.683 -1.669 RESID 12 (T): H 8.569 8.569 8.563 0.006 RESID 13 (I): N 127.751 127.751 128.370 -0.619 RESID 13 (I): HA 4.435 4.435 4.381 0.054 RESID 13 (I): C 172.459 172.459 175.496 -3.037 RESID 13 (I): CA 57.259 57.259 60.199 -2.940 RESID 13 (I): CB 38.142 38.142 38.393 -0.251 RESID 13 (I): H 9.486 9.486 9.207 0.279 RESID 14 (T): N 121.157 121.157 123.834 -2.677 RESID 14 (T): HA 4.881 4.881 5.075 -0.194 RESID 14 (T): C 170.924 170.924 173.858 -2.934 RESID 14 (T): CA 59.218 59.218 61.808 -2.590 RESID 14 (T): CB 66.959 66.959 69.606 -2.647 RESID 14 (T): H 8.677 8.677 8.514 0.163 RESID 15 (L): N 125.263 125.263 125.568 -0.305 RESID 15 (L): CA 50.091 50.091 53.077 -2.986 RESID 15 (L): CB 44.065 44.065 45.974 -1.909 RESID 15 (L): H 8.723 8.723 8.224 0.499 RESID 16 (E): N 123.157 123.157 121.576 1.581 RESID 16 (E): HA 4.829 4.829 4.491 0.338 RESID 16 (E): C 172.992 172.992 175.550 -2.558 RESID 16 (E): CA 52.148 52.148 55.826 -3.678 RESID 16 (E): CB 26.950 26.950 30.541 -3.591 RESID 16 (E): H 8.063 8.063 8.558 -0.495 RESID 17 (V): N 117.580 117.580 120.852 -3.272 RESID 17 (V): HA 4.607 4.607 4.643 -0.036 RESID 17 (V): C 171.487 171.487 173.952 -2.465 RESID 17 (V): CA 55.770 55.770 59.755 -3.985 RESID 17 (V): CB 33.896 33.896 35.516 -1.619 RESID 17 (V): H 8.771 8.771 8.072 0.699 RESID 18 (E): N 119.693 119.693 120.252 -0.559 RESID 18 (E): CA 50.107 50.107 53.170 -3.063 RESID 18 (E): CB 27.851 27.851 29.790 -1.939 RESID 18 (E): H 8.666 8.666 8.838 -0.172 RESID 19 (P): HA 4.008 4.008 4.448 -0.440 RESID 19 (P): C 172.569 172.569 176.152 -3.583 RESID 19 (P): CA 62.659 62.659 64.430 -1.771 RESID 19 (P): CB 29.100 29.100 31.515 -2.415 RESID 20 (S): N 103.369 103.369 108.503 -5.134 RESID 20 (S): HA 4.276 4.276 4.461 -0.185 RESID 20 (S): C 171.991 171.991 174.459 -2.468 RESID 20 (S): CA 54.766 54.766 58.127 -3.361 RESID 20 (S): CB 60.697 60.697 63.544 -2.847 RESID 20 (S): H 6.980 6.980 7.888 -0.908 RESID 21 (D): N 123.727 123.727 125.537 -1.810 RESID 21 (D): HA 4.615 4.615 4.712 -0.097 RESID 21 (D): C 173.377 173.377 175.328 -1.951 RESID 21 (D): CA 52.928 52.928 54.189 -1.261 RESID 21 (D): CB 38.218 38.218 39.112 -0.894 RESID 21 (D): H 7.939 7.939 7.678 0.261 RESID 22 (T): N 108.327 108.327 111.328 -3.001 RESID 22 (T): HA 4.765 4.765 4.191 0.574 RESID 22 (T): C 173.864 173.864 176.294 -2.430 RESID 22 (T): CA 57.170 57.170 62.204 -5.034 RESID 22 (T): CB 68.745 68.745 70.323 -1.578 RESID 22 (T): H 7.838 7.838 7.571 0.267 RESID 23 (I): N 121.289 121.289 125.303 -4.014 RESID 23 (I): CA 59.605 59.605 65.199 -5.594 RESID 23 (I): CB 32.098 32.098 37.158 -5.060 RESID 23 (I): H 8.377 8.377 8.717 -0.340 RESID 24 (E): HA 3.778 3.778 3.989 -0.211 RESID 24 (E): C 176.287 176.287 178.596 -2.309 RESID 24 (E): CA 57.922 57.922 59.791 -1.869 RESID 24 (E): CB 25.951 25.951 29.579 -3.628 RESID 25 (N): N 121.354 121.354 118.614 2.740 RESID 25 (N): HA 4.294 4.294 4.493 -0.199 RESID 25 (N): C 175.381 175.381 177.617 -2.236 RESID 25 (N): CA 53.288 53.288 56.186 -2.898 RESID 25 (N): CB 35.772 35.772 38.281 -2.509 RESID 25 (N): H 7.934 7.934 8.580 -0.646 RESID 26 (A): N 123.210 123.210 123.378 -0.168 RESID 26 (A): HA 3.814 3.814 3.989 -0.175 RESID 26 (A): C 176.419 176.419 179.184 -2.765 RESID 26 (A): CA 53.148 53.148 55.060 -1.912 RESID 26 (A): CB 13.219 13.219 18.367 -5.148 RESID 26 (A): H 8.082 8.082 8.375 -0.293 RESID 27 (K): N 116.593 116.593 118.062 -1.469 RESID 27 (K): HA 4.458 4.458 4.200 0.258 RESID 27 (K): C 177.725 177.725 178.600 -0.875 RESID 27 (K): CA 56.376 56.376 59.431 -3.055 RESID 27 (K): CB 31.107 31.107 32.286 -1.179 RESID 27 (K): H 8.435 8.435 7.949 0.486 RESID 28 (A): N 124.181 124.181 122.746 1.435 RESID 28 (A): HA 4.060 4.060 4.017 0.043 RESID 28 (A): C 177.553 177.553 179.273 -1.720 RESID 28 (A): CA 52.586 52.586 55.238 -2.652 RESID 28 (A): CB 14.926 14.926 18.327 -3.401 RESID 28 (A): H 7.994 7.994 7.507 0.487 RESID 29 (K): N 119.797 119.797 119.402 0.395 RESID 29 (K): HA 4.108 4.108 3.978 0.130 RESID 29 (K): C 177.518 177.518 179.306 -1.788 RESID 29 (K): CA 56.973 56.973 59.412 -2.439 RESID 29 (K): CB 30.513 30.513 32.407 -1.895 RESID 29 (K): H 7.772 7.772 7.569 0.203 RESID 30 (I): N 121.733 121.733 120.038 1.695 RESID 30 (I): C 175.418 175.418 177.430 -2.012 RESID 30 (I): CA 63.402 63.402 64.964 -1.562 RESID 30 (I): CB 34.176 34.176 37.946 -3.770 RESID 30 (I): H 8.116 8.116 8.033 0.083 RESID 31 (Q): N 123.502 123.502 120.769 2.733 RESID 31 (Q): HA 3.717 3.717 3.983 -0.266 RESID 31 (Q): C 176.105 176.105 178.405 -2.300 RESID 31 (Q): CA 57.280 57.280 59.591 -2.311 RESID 31 (Q): CB 24.923 24.923 28.117 -3.194 RESID 31 (Q): H 8.470 8.470 8.013 0.457 RESID 32 (D): N 119.845 119.845 118.007 1.838 RESID 32 (D): HA 4.240 4.240 4.477 -0.237 RESID 32 (D): C 174.580 174.580 177.434 -2.854 RESID 32 (D): CA 54.645 54.645 56.168 -1.523 RESID 32 (D): CB 38.278 38.278 40.665 -2.387 RESID 32 (D): H 7.968 7.968 7.908 0.060 RESID 33 (K): N 115.538 115.538 118.543 -3.005 RESID 33 (K): HA 4.221 4.221 4.311 -0.090 RESID 33 (K): C 175.061 175.061 178.154 -3.093 RESID 33 (K): CA 55.646 55.646 57.822 -2.176 RESID 33 (K): CB 31.375 31.375 33.936 -2.561 RESID 33 (K): H 7.317 7.317 7.521 -0.204 RESID 34 (E): N 114.381 114.381 116.056 -1.675 RESID 34 (E): HA 4.478 4.478 4.429 0.049 RESID 34 (E): C 175.201 175.201 177.236 -2.035 RESID 34 (E): CA 52.647 52.647 56.716 -4.069 RESID 34 (E): CB 30.534 30.534 30.915 -0.381 RESID 34 (E): H 8.641 8.641 8.508 0.133 RESID 35 (G): N 108.886 108.886 109.505 -0.619 RESID 35 (G): C 170.752 170.752 174.030 -3.278 RESID 35 (G): CA 43.318 43.318 45.754 -2.436 RESID 35 (G): H 8.485 8.485 8.374 0.111 RESID 36 (I): N 117.194 117.194 120.480 -3.286 RESID 36 (I): H 7.001 7.001 7.464 -0.463 RESID 38 (P): C 175.477 175.477 177.846 -2.369 RESID 38 (P): CA 48.557 48.557 65.334 -16.777 RESID 38 (P): CB 30.070 30.070 31.985 -1.915 RESID 39 (D): N 113.577 113.577 115.279 -1.702 RESID 39 (D): HA 4.322 4.322 4.346 -0.024 RESID 39 (D): C 174.305 174.305 177.364 -3.059 RESID 39 (D): CA 53.112 53.112 56.756 -3.644 RESID 39 (D): CB 37.063 37.063 41.120 -4.057 RESID 39 (D): H 8.464 8.464 8.424 0.040 RESID 40 (Q): N 116.928 116.928 115.710 1.218 RESID 40 (Q): HA 4.362 4.362 4.527 -0.165 RESID 40 (Q): C 172.581 172.581 176.260 -3.679 RESID 40 (Q): CA 52.949 52.949 55.448 -2.499 RESID 40 (Q): CB 27.400 27.400 30.919 -3.519 RESID 40 (Q): H 7.760 7.760 8.106 -0.346 RESID 41 (Q): N 118.031 118.031 121.128 -3.097 RESID 41 (Q): HA 4.126 4.126 4.036 0.090 RESID 41 (Q): C 173.403 173.403 174.848 -1.445 RESID 41 (Q): CA 53.876 53.876 57.498 -3.622 RESID 41 (Q): CB 28.849 28.849 29.224 -0.375 RESID 41 (Q): H 7.408 7.408 7.498 -0.090 RESID 42 (R): N 123.035 123.035 124.890 -1.855 RESID 42 (R): HA 4.394 4.394 4.636 -0.242 RESID 42 (R): C 171.201 171.201 173.971 -2.770 RESID 42 (R): CA 52.379 52.379 54.822 -2.443 RESID 42 (R): CB 28.878 28.878 33.480 -4.602 RESID 42 (R): H 8.457 8.457 8.755 -0.298 RESID 43 (L): N 124.333 124.333 127.296 -2.963 RESID 43 (L): HA 5.251 5.251 5.088 0.163 RESID 43 (L): C 172.511 172.511 175.190 -2.679 RESID 43 (L): CA 50.339 50.339 54.150 -3.811 RESID 43 (L): CB 42.987 42.987 44.154 -1.167 RESID 43 (L): H 8.712 8.712 8.813 -0.101 RESID 44 (I): N 122.410 122.410 124.443 -2.033 RESID 44 (I): HA 4.846 4.846 4.724 0.122 RESID 44 (I): C 173.062 173.062 173.988 -0.926 RESID 44 (I): CA 56.299 56.299 59.723 -3.424 RESID 44 (I): CB 38.425 38.425 41.595 -3.170 RESID 44 (I): H 9.027 9.027 9.208 -0.181 RESID 45 (F): N 125.022 125.022 126.214 -1.192 RESID 45 (F): HA 5.107 5.107 4.933 0.174 RESID 45 (F): C 171.853 171.853 174.116 -2.263 RESID 45 (F): CA 53.721 53.721 57.389 -3.668 RESID 45 (F): CB 40.913 40.913 42.511 -1.598 RESID 45 (F): H 8.760 8.760 8.965 -0.205 RESID 46 (A): N 101.024 101.024 129.825 -28.801 RESID 46 (A): HA 3.629 3.629 3.572 0.057 RESID 46 (A): C 174.575 174.575 177.495 -2.920 RESID 46 (A): CA 49.710 49.710 52.140 -2.430 RESID 46 (A): CB 13.728 13.728 16.518 -2.790 RESID 46 (A): H 8.924 8.924 8.589 0.335 RESID 47 (G): N 102.622 102.622 104.040 -1.418 RESID 47 (G): C 171.009 171.009 174.049 -3.040 RESID 47 (G): CA 42.643 42.643 45.082 -2.439 RESID 47 (G): H 8.091 8.091 8.497 -0.406 RESID 48 (K): N 121.881 121.881 121.332 0.549 RESID 48 (K): HA 4.516 4.516 4.530 -0.014 RESID 48 (K): C 171.863 171.863 175.141 -3.278 RESID 48 (K): CA 51.860 51.860 55.082 -3.222 RESID 48 (K): CB 31.726 31.726 34.491 -2.765 RESID 48 (K): H 7.889 7.889 7.345 0.544 RESID 49 (Q): N 122.956 122.956 124.876 -1.920 RESID 49 (Q): HA 4.423 4.423 4.290 0.133 RESID 49 (Q): C 172.842 172.842 175.107 -2.265 RESID 49 (Q): CA 53.182 53.182 55.742 -2.560 RESID 49 (Q): CB 26.317 26.317 29.773 -3.456 RESID 49 (Q): H 8.568 8.568 8.613 -0.045 RESID 50 (L): N 125.688 125.688 126.970 -1.282 RESID 50 (L): HA 3.936 3.936 4.373 -0.437 RESID 50 (L): C 173.898 173.898 176.928 -3.030 RESID 50 (L): CA 51.622 51.622 54.107 -2.485 RESID 50 (L): CB 38.560 38.560 42.642 -4.082 RESID 50 (L): H 8.469 8.469 7.952 0.516 RESID 51 (E): N 123.295 123.295 120.444 2.851 RESID 51 (E): HA 4.390 4.390 4.671 -0.281 RESID 51 (E): C 172.755 172.755 175.295 -2.540 RESID 51 (E): CA 53.291 53.291 54.694 -1.403 RESID 51 (E): CB 29.077 29.077 33.375 -4.298 RESID 51 (E): H 8.300 8.300 8.457 -0.157 RESID 52 (D): N 120.648 120.648 121.276 -0.628 RESID 52 (D): HA 3.967 3.967 4.559 -0.592 RESID 52 (D): CA 53.788 53.788 54.864 -1.076 RESID 52 (D): CB 38.031 38.031 40.217 -2.186 RESID 52 (D): H 8.102 8.102 8.669 -0.567 RESID 53 (G): C 172.142 172.142 174.408 -2.266 RESID 53 (G): CA 42.457 42.457 44.841 -2.384 RESID 54 (R): N 119.409 119.409 122.901 -3.492 RESID 54 (R): HA 4.609 4.609 4.690 -0.081 RESID 54 (R): C 172.600 172.600 176.014 -3.414 RESID 54 (R): CA 51.728 51.728 53.885 -2.157 RESID 54 (R): CB 29.778 29.778 30.410 -0.632 RESID 54 (R): H 7.377 7.377 7.782 -0.405 RESID 55 (T): N 108.818 108.818 111.440 -2.622 RESID 55 (T): HA 5.100 5.100 4.701 0.399 RESID 55 (T): C 173.646 173.646 175.883 -2.237 RESID 55 (T): CA 57.137 57.137 59.270 -2.133 RESID 55 (T): CB 69.392 69.392 72.105 -2.713 RESID 55 (T): H 8.722 8.722 8.293 0.429 RESID 56 (L): N 118.820 118.820 120.569 -1.749 RESID 56 (L): HA 4.003 4.003 4.031 -0.028 RESID 56 (L): C 178.116 178.116 178.972 -0.856 RESID 56 (L): CA 56.212 56.212 58.729 -2.517 RESID 56 (L): CB 37.117 37.117 41.631 -4.514 RESID 56 (L): H 8.274 8.274 8.999 -0.725 RESID 57 (S): N 113.308 113.308 112.521 0.787 RESID 57 (S): HA 4.156 4.156 4.227 -0.071 RESID 57 (S): C 175.496 175.496 176.152 -0.656 RESID 57 (S): CA 58.303 58.303 61.339 -3.036 RESID 57 (S): CB 59.833 59.833 62.663 -2.829 RESID 57 (S): H 8.460 8.460 8.158 0.302 RESID 58 (D): N 124.730 124.730 121.721 3.009 RESID 58 (D): HA 4.213 4.213 4.471 -0.258 RESID 58 (D): C 174.580 174.580 177.585 -3.005 RESID 58 (D): CA 54.680 54.680 56.399 -1.719 RESID 58 (D): CB 37.616 37.616 40.659 -3.043 RESID 58 (D): H 7.870 7.870 7.476 0.394 RESID 59 (Y): N 115.818 115.818 117.182 -1.364 RESID 59 (Y): HA 4.570 4.570 4.561 0.009 RESID 59 (Y): C 171.991 171.991 174.464 -2.473 RESID 59 (Y): CA 55.415 55.415 58.356 -2.942 RESID 59 (Y): CB 37.102 37.102 37.873 -0.771 RESID 59 (Y): H 7.201 7.201 7.776 -0.575 RESID 60 (N): N 115.567 115.567 115.166 0.401 RESID 60 (N): HA 4.272 4.272 4.325 -0.053 RESID 60 (N): C 171.465 171.465 174.608 -3.143 RESID 60 (N): CA 51.490 51.490 54.394 -2.904 RESID 60 (N): CB 34.479 34.479 36.811 -2.332 RESID 60 (N): H 8.111 8.111 7.527 0.584 RESID 61 (I): N 118.803 118.803 118.840 -0.037 RESID 61 (I): HA 3.238 3.238 3.878 -0.640 RESID 61 (I): C 171.644 171.644 176.062 -4.418 RESID 61 (I): CA 59.823 59.823 61.381 -1.558 RESID 61 (I): CB 34.075 34.075 37.974 -3.899 RESID 61 (I): H 7.054 7.054 8.202 -1.148 RESID 62 (Q): N 125.162 125.162 125.673 -0.511 RESID 62 (Q): HA 4.418 4.418 4.432 -0.014 RESID 62 (Q): C 172.617 172.617 175.373 -2.756 RESID 62 (Q): CA 50.846 50.846 55.130 -4.284 RESID 62 (Q): CB 29.645 29.645 29.825 -0.180 RESID 62 (Q): H 7.590 7.590 7.928 -0.338 RESID 63 (K): N 120.584 120.584 118.789 1.795 RESID 63 (K): HA 3.856 3.856 4.214 -0.358 RESID 63 (K): C 173.326 173.326 177.006 -3.680 RESID 63 (K): CA 55.335 55.335 57.902 -2.567 RESID 63 (K): CB 29.776 29.776 33.006 -3.230 RESID 63 (K): H 8.388 8.388 8.535 -0.147 RESID 64 (E): N 115.246 115.246 117.387 -2.141 RESID 64 (E): HA 3.246 3.246 4.454 -1.208 RESID 64 (E): C 172.458 172.458 175.728 -3.270 RESID 64 (E): CA 55.717 55.717 55.438 0.279 RESID 64 (E): CB 23.352 23.352 30.565 -7.213 RESID 64 (E): H 9.263 9.263 8.228 1.035 RESID 65 (S): N 115.343 115.343 116.021 -0.678 RESID 65 (S): HA 4.530 4.530 4.443 0.087 RESID 65 (S): C 169.283 169.283 173.904 -4.621 RESID 65 (S): CA 58.417 58.417 59.952 -1.535 RESID 65 (S): CB 62.184 62.184 63.712 -1.528 RESID 65 (S): H 7.749 7.749 7.776 -0.027 RESID 66 (T): N 117.280 117.280 118.600 -1.320 RESID 66 (T): HA 5.187 5.187 5.037 0.150 RESID 66 (T): C 170.924 170.924 174.185 -3.261 RESID 66 (T): CA 59.839 59.839 61.765 -1.926 RESID 66 (T): CB 67.484 67.484 70.028 -2.544 RESID 66 (T): H 8.643 8.643 8.331 0.312 RESID 67 (L): N 128.021 128.021 127.689 0.332 RESID 67 (L): HA 5.001 5.001 4.894 0.107 RESID 67 (L): C 172.619 172.619 175.589 -2.970 RESID 67 (L): CA 51.194 51.194 54.127 -2.933 RESID 67 (L): CB 41.840 41.840 45.164 -3.325 RESID 67 (L): H 9.371 9.371 8.887 0.483 RESID 68 (H): N 118.799 118.799 119.108 -0.309 RESID 68 (H): HA 5.079 5.079 4.926 0.153 RESID 68 (H): C 170.775 170.775 173.881 -3.106 RESID 68 (H): CA 53.123 53.123 55.089 -1.966 RESID 68 (H): CB 29.299 29.299 31.159 -1.860 RESID 68 (H): H 9.153 9.153 9.174 -0.021 RESID 69 (L): N 123.850 123.850 126.654 -2.804 RESID 69 (L): HA 5.103 5.103 5.021 0.082 RESID 69 (L): C 172.631 172.631 175.154 -2.523 RESID 69 (L): CA 51.018 51.018 54.009 -2.991 RESID 69 (L): CB 41.605 41.605 43.287 -1.682 RESID 69 (L): H 8.228 8.228 8.523 -0.295 RESID 70 (V): N 126.798 126.798 126.898 -0.100 RESID 70 (V): CA 57.924 57.924 59.741 -1.817 RESID 70 (V): CB 32.129 32.129 34.973 -2.844 RESID 70 (V): H 9.104 9.104 9.252 -0.148 RESID 71 (L): N 123.291 123.291 125.564 -2.273 RESID 71 (L): HA 4.924 4.924 4.758 0.166 RESID 71 (L): C 175.094 175.094 176.120 -1.026 RESID 71 (L): CA 51.286 51.286 53.643 -2.357 RESID 71 (L): CB 40.046 40.046 43.468 -3.422 RESID 71 (L): H 8.092 8.092 8.492 -0.400 RESID 72 (R): N 123.645 123.645 127.670 -4.025 RESID 72 (R): HA 4.187 4.187 4.565 -0.378 RESID 72 (R): C 172.602 172.602 173.963 -1.361 RESID 72 (R): CA 52.984 52.984 55.498 -2.514 RESID 72 (R): CB 28.598 28.598 31.300 -2.702 RESID 72 (R): H 8.530 8.530 8.138 0.392 RESID 73 (L): N 124.507 124.507 126.740 -2.233 RESID 73 (L): HA 4.298 4.298 4.613 -0.315 RESID 73 (L): C 174.677 174.677 175.170 -0.493 RESID 73 (L): CA 52.180 52.180 54.770 -2.590 RESID 73 (L): CB 39.729 39.729 43.617 -3.888 RESID 73 (L): H 8.293 8.293 8.628 -0.335 RESID 74 (R): N 121.922 121.922 124.226 -2.304 RESID 74 (R): HA 4.213 4.213 4.620 -0.407 RESID 74 (R): C 174.093 174.093 176.915 -2.822 RESID 74 (R): CA 53.793 53.793 55.626 -1.833 RESID 74 (R): CB 27.972 27.972 31.123 -3.151 RESID 74 (R): H 8.358 8.358 8.606 -0.248 RESID 75 (G): N 111.019 111.019 111.764 -0.745 RESID 75 (G): C 170.901 170.901 174.340 -3.439 RESID 75 (G): CA 42.518 42.518 44.833 -2.315 RESID 75 (G): H 8.413 8.413 8.355 0.058 N HA C CA CB H RESID 3 (I): 0.493 -0.810 -4.302 -1.859 -1.597 0.147 RESID 4 (F): 0.231 0.497 -2.801 -3.911 -3.556 0.382 RESID 5 (V): -0.763 0.203 -2.445 -3.326 -2.888 0.255 RESID 6 (K): -0.320 0.462 -1.513 -2.664 -2.998 -0.302 RESID 7 (T): 0.981 0.065 -1.999 -1.875 -3.174 0.795 RESID 8 (L): 1.688 -0.037 -1.655 -2.776 -2.496 0.223 RESID 9 (T): -2.021 0.212 -4.878 -3.163 -2.553 0.007 RESID 10 (G): -1.443 ----- -2.330 -2.291 ----- 0.006 RESID 11 (K): -1.072 -0.048 -2.975 -2.613 -2.160 -0.263 RESID 12 (T): -2.927 0.093 -3.078 -2.443 -1.669 0.006 RESID 13 (I): -0.619 0.054 -3.037 -2.940 -0.251 0.279 RESID 14 (T): -2.677 -0.194 -2.934 -2.590 -2.647 0.163 RESID 15 (L): -0.305 ----- ----- -2.986 -1.909 0.499 RESID 16 (E): 1.581 0.338 -2.558 -3.678 -3.591 -0.495 RESID 17 (V): -3.272 -0.036 -2.465 -3.985 -1.619 0.699 RESID 18 (E): -0.559 ----- ----- -3.063 -1.939 -0.172 RESID 19 (P): ----- -0.440 -3.583 -1.771 -2.415 ----- RESID 20 (S): -5.134 -0.185 -2.468 -3.361 -2.847 -0.908 RESID 21 (D): -1.810 -0.097 -1.951 -1.261 -0.894 0.261 RESID 22 (T): -3.001 0.574 -2.430 -5.034 -1.578 0.267 RESID 23 (I): -4.014 ----- ----- -5.594 -5.060 -0.340 RESID 24 (E): ----- -0.211 -2.309 -1.869 -3.628 ----- RESID 25 (N): 2.740 -0.199 -2.236 -2.898 -2.509 -0.646 RESID 26 (A): -0.168 -0.175 -2.765 -1.912 -5.148 -0.293 RESID 27 (K): -1.469 0.258 -0.875 -3.055 -1.179 0.486 RESID 28 (A): 1.435 0.043 -1.720 -2.652 -3.401 0.487 RESID 29 (K): 0.395 0.130 -1.788 -2.439 -1.895 0.203 RESID 30 (I): 1.695 ----- -2.012 -1.562 -3.770 0.083 RESID 31 (Q): 2.733 -0.266 -2.300 -2.311 -3.194 0.457 RESID 32 (D): 1.838 -0.237 -2.854 -1.523 -2.387 0.060 RESID 33 (K): -3.005 -0.090 -3.093 -2.176 -2.561 -0.204 RESID 34 (E): -1.675 0.049 -2.035 -4.069 -0.381 0.133 RESID 35 (G): -0.619 ----- -3.278 -2.436 ----- 0.111 RESID 36 (I): -3.286 ----- ----- ----- ----- -0.463 RESID 38 (P): ----- ----- -2.369 -16.777 -1.915 ----- RESID 39 (D): -1.702 -0.024 -3.059 -3.644 -4.057 0.040 RESID 40 (Q): 1.218 -0.165 -3.679 -2.499 -3.519 -0.346 RESID 41 (Q): -3.097 0.090 -1.445 -3.622 -0.375 -0.090 RESID 42 (R): -1.855 -0.242 -2.770 -2.443 -4.602 -0.298 RESID 43 (L): -2.963 0.163 -2.679 -3.811 -1.167 -0.101 RESID 44 (I): -2.033 0.122 -0.926 -3.424 -3.170 -0.181 RESID 45 (F): -1.192 0.174 -2.263 -3.668 -1.598 -0.205 RESID 46 (A): -28.801 0.057 -2.920 -2.430 -2.790 0.335 RESID 47 (G): -1.418 ----- -3.040 -2.439 ----- -0.406 RESID 48 (K): 0.549 -0.014 -3.278 -3.222 -2.765 0.544 RESID 49 (Q): -1.920 0.133 -2.265 -2.560 -3.456 -0.045 RESID 50 (L): -1.282 -0.437 -3.030 -2.485 -4.082 0.516 RESID 51 (E): 2.851 -0.281 -2.540 -1.403 -4.298 -0.157 RESID 52 (D): -0.628 -0.592 ----- -1.076 -2.186 -0.567 RESID 53 (G): ----- ----- -2.266 -2.384 ----- ----- RESID 54 (R): -3.492 -0.081 -3.414 -2.157 -0.632 -0.405 RESID 55 (T): -2.622 0.399 -2.237 -2.133 -2.713 0.429 RESID 56 (L): -1.749 -0.028 -0.856 -2.517 -4.514 -0.725 RESID 57 (S): 0.787 -0.071 -0.656 -3.036 -2.829 0.302 RESID 58 (D): 3.009 -0.258 -3.005 -1.719 -3.043 0.394 RESID 59 (Y): -1.364 0.009 -2.473 -2.942 -0.771 -0.575 RESID 60 (N): 0.401 -0.053 -3.143 -2.904 -2.332 0.584 RESID 61 (I): -0.037 -0.640 -4.418 -1.558 -3.899 -1.148 RESID 62 (Q): -0.511 -0.014 -2.756 -4.284 -0.180 -0.338 RESID 63 (K): 1.795 -0.358 -3.680 -2.567 -3.230 -0.147 RESID 64 (E): -2.141 -1.208 -3.270 0.279 -7.213 1.035 RESID 65 (S): -0.678 0.087 -4.621 -1.535 -1.528 -0.027 RESID 66 (T): -1.320 0.150 -3.261 -1.926 -2.544 0.312 RESID 67 (L): 0.332 0.107 -2.970 -2.933 -3.325 0.483 RESID 68 (H): -0.309 0.153 -3.106 -1.966 -1.860 -0.021 RESID 69 (L): -2.804 0.082 -2.523 -2.991 -1.682 -0.295 RESID 70 (V): -0.100 ----- ----- -1.817 -2.844 -0.148 RESID 71 (L): -2.273 0.166 -1.026 -2.357 -3.422 -0.400 RESID 72 (R): -4.025 -0.378 -1.361 -2.514 -2.702 0.392 RESID 73 (L): -2.233 -0.315 -0.493 -2.590 -3.888 -0.335 RESID 74 (R): -2.304 -0.407 -2.822 -1.833 -3.151 -0.248 RESID 75 (G): -0.745 ----- -3.439 -2.315 ----- 0.058 DATA CS_STAT_INFO N RMS: 4.039 ppm Count: 69 Average Difference: 1.227 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 66 Average Difference: 0.017 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 2.718 ppm Count: 67 Average Difference: 2.558 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 3.410 ppm Count: 72 Average Difference: 2.838 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 2.936 ppm Count: 67 Average Difference: 2.630 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 69 Average Difference: -0.011 +/- 0.418 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 120.353 2.491 RESID 2 (Q): HA 5.175 5.175 5.301 -0.126 RESID 2 (Q): C 173.044 173.044 175.233 -2.189 RESID 2 (Q): CA 52.349 52.349 54.355 -2.006 RESID 2 (Q): CB 27.798 27.798 30.680 -2.882 RESID 2 (Q): H 8.830 8.830 8.176 0.654 RESID 3 (I): N 115.593 115.593 116.849 -1.256 RESID 3 (I): HA 4.062 4.062 4.376 -0.314 RESID 3 (I): C 169.741 169.741 173.966 -4.225 RESID 3 (I): CA 56.746 56.746 59.729 -2.983 RESID 3 (I): CB 38.972 38.972 40.815 -1.843 RESID 3 (I): H 8.271 8.271 8.216 0.055 RESID 4 (F): N 118.748 118.748 118.099 0.649 RESID 4 (F): HA 5.522 5.522 5.073 0.449 RESID 4 (F): C 172.315 172.315 174.961 -2.646 RESID 4 (F): CA 52.589 52.589 56.268 -3.679 RESID 4 (F): CB 38.581 38.581 42.446 -3.865 RESID 4 (F): H 8.567 8.567 8.793 -0.226 RESID 5 (V): N 121.330 121.330 122.853 -1.523 RESID 5 (V): HA 4.650 4.650 4.807 -0.157 RESID 5 (V): C 172.057 172.057 175.139 -3.082 RESID 5 (V): CA 57.736 57.736 61.500 -3.764 RESID 5 (V): CB 31.447 31.447 33.744 -2.297 RESID 5 (V): H 9.265 9.265 8.776 0.489 RESID 6 (K): N 127.748 127.748 128.988 -1.240 RESID 6 (K): HA 5.198 5.198 4.741 0.457 RESID 6 (K): C 174.397 174.397 176.137 -1.740 RESID 6 (K): CA 51.909 51.909 54.759 -2.850 RESID 6 (K): CB 31.628 31.628 33.950 -2.322 RESID 6 (K): H 8.877 8.877 9.184 -0.307 RESID 7 (T): N 115.238 115.238 114.788 0.450 RESID 7 (T): HA 4.834 4.834 4.738 0.096 RESID 7 (T): C 174.188 174.188 176.645 -2.457 RESID 7 (T): CA 57.716 57.716 59.380 -1.663 RESID 7 (T): CB 67.853 67.853 71.259 -3.406 RESID 7 (T): H 8.665 8.665 8.030 0.635 RESID 8 (L): N 121.464 121.464 120.503 0.961 RESID 8 (L): HA 4.214 4.214 4.298 -0.084 RESID 8 (L): C 176.092 176.092 178.255 -2.163 RESID 8 (L): CA 54.818 54.818 57.404 -2.586 RESID 8 (L): CB 39.197 39.197 40.974 -1.777 RESID 8 (L): H 9.081 9.081 8.847 0.234 RESID 9 (T): N 105.883 105.883 108.874 -2.991 RESID 9 (T): HA 4.501 4.501 4.372 0.130 RESID 9 (T): C 170.883 170.883 176.023 -5.140 RESID 9 (T): CA 58.697 58.697 61.898 -3.201 RESID 9 (T): CB 66.378 66.378 69.603 -3.224 RESID 9 (T): H 7.576 7.576 7.583 -0.007 RESID 10 (G): N 109.808 109.808 111.194 -1.386 RESID 10 (G): C 171.238 171.238 174.267 -3.029 RESID 10 (G): CA 42.672 42.672 45.648 -2.976 RESID 10 (G): H 7.715 7.715 8.066 -0.351 RESID 11 (K): N 121.909 121.909 122.555 -0.646 RESID 11 (K): HA 4.260 4.260 4.328 -0.068 RESID 11 (K): C 173.006 173.006 175.853 -2.847 RESID 11 (K): CA 53.587 53.587 56.133 -2.546 RESID 11 (K): CB 30.713 30.713 32.690 -1.977 RESID 11 (K): H 7.203 7.203 7.444 -0.241 RESID 12 (T): N 120.562 120.562 123.641 -3.079 RESID 12 (T): HA 4.955 4.955 4.742 0.213 RESID 12 (T): C 171.569 171.569 174.674 -3.105 RESID 12 (T): CA 59.745 59.745 62.143 -2.398 RESID 12 (T): CB 67.013 67.013 68.550 -1.537 RESID 12 (T): H 8.569 8.569 8.351 0.218 RESID 13 (I): N 127.751 127.751 129.211 -1.460 RESID 13 (I): HA 4.435 4.435 4.336 0.099 RESID 13 (I): C 172.459 172.459 175.422 -2.963 RESID 13 (I): CA 57.259 57.259 60.334 -3.075 RESID 13 (I): CB 38.142 38.142 38.431 -0.289 RESID 13 (I): H 9.486 9.486 8.903 0.583 RESID 14 (T): N 121.157 121.157 123.718 -2.561 RESID 14 (T): HA 4.881 4.881 5.031 -0.150 RESID 14 (T): C 170.924 170.924 173.990 -3.066 RESID 14 (T): CA 59.218 59.218 61.222 -2.004 RESID 14 (T): CB 66.959 66.959 69.297 -2.338 RESID 14 (T): H 8.677 8.677 8.472 0.205 RESID 15 (L): N 125.263 125.263 125.059 0.204 RESID 15 (L): CA 50.091 50.091 52.792 -2.701 RESID 15 (L): CB 44.065 44.065 46.028 -1.963 RESID 15 (L): H 8.723 8.723 7.891 0.832 RESID 16 (E): N 123.157 123.157 121.077 2.080 RESID 16 (E): HA 4.829 4.829 5.112 -0.283 RESID 16 (E): C 172.992 172.992 176.108 -3.116 RESID 16 (E): CA 52.148 52.148 54.836 -2.688 RESID 16 (E): CB 26.950 26.950 29.809 -2.859 RESID 16 (E): H 8.063 8.063 8.431 -0.368 RESID 17 (V): N 117.580 117.580 119.849 -2.269 RESID 17 (V): HA 4.607 4.607 4.563 0.044 RESID 17 (V): C 171.487 171.487 174.780 -3.293 RESID 17 (V): CA 55.770 55.770 60.160 -4.390 RESID 17 (V): CB 33.896 33.896 35.832 -1.936 RESID 17 (V): H 8.771 8.771 7.792 0.979 RESID 18 (E): N 119.693 119.693 121.088 -1.395 RESID 18 (E): CA 50.107 50.107 52.931 -2.824 RESID 18 (E): CB 27.851 27.851 29.099 -1.248 RESID 18 (E): H 8.666 8.666 9.264 -0.598 RESID 19 (P): HA 4.008 4.008 4.434 -0.426 RESID 19 (P): C 172.569 172.569 176.365 -3.796 RESID 19 (P): CA 62.659 62.659 64.221 -1.562 RESID 19 (P): CB 29.100 29.100 31.581 -2.481 RESID 20 (S): N 103.369 103.369 110.412 -7.043 RESID 20 (S): HA 4.276 4.276 4.510 -0.234 RESID 20 (S): C 171.991 171.991 174.517 -2.526 RESID 20 (S): CA 54.766 54.766 58.429 -3.663 RESID 20 (S): CB 60.697 60.697 63.276 -2.579 RESID 20 (S): H 6.980 6.980 7.971 -0.991 RESID 21 (D): N 123.727 123.727 125.724 -1.997 RESID 21 (D): HA 4.615 4.615 4.726 -0.111 RESID 21 (D): C 173.377 173.377 175.163 -1.786 RESID 21 (D): CA 52.928 52.928 54.276 -1.348 RESID 21 (D): CB 38.218 38.218 39.062 -0.844 RESID 21 (D): H 7.939 7.939 7.738 0.201 RESID 22 (T): N 108.327 108.327 110.882 -2.555 RESID 22 (T): HA 4.765 4.765 4.181 0.584 RESID 22 (T): C 173.864 173.864 176.302 -2.438 RESID 22 (T): CA 57.170 57.170 62.015 -4.845 RESID 22 (T): CB 68.745 68.745 70.314 -1.569 RESID 22 (T): H 7.838 7.838 7.548 0.290 RESID 23 (I): N 121.289 121.289 124.955 -3.666 RESID 23 (I): CA 59.605 59.605 65.273 -5.668 RESID 23 (I): CB 32.098 32.098 37.204 -5.106 RESID 23 (I): H 8.377 8.377 8.707 -0.330 RESID 24 (E): HA 3.778 3.778 3.979 -0.201 RESID 24 (E): C 176.287 176.287 179.002 -2.715 RESID 24 (E): CA 57.922 57.922 59.695 -1.773 RESID 24 (E): CB 25.951 25.951 29.444 -3.493 RESID 25 (N): N 121.354 121.354 117.918 3.436 RESID 25 (N): HA 4.294 4.294 4.535 -0.241 RESID 25 (N): C 175.381 175.381 177.524 -2.143 RESID 25 (N): CA 53.288 53.288 55.942 -2.654 RESID 25 (N): CB 35.772 35.772 38.841 -3.069 RESID 25 (N): H 7.934 7.934 8.522 -0.588 RESID 26 (A): N 123.210 123.210 122.853 0.357 RESID 26 (A): HA 3.814 3.814 3.978 -0.164 RESID 26 (A): C 176.419 176.419 179.429 -3.010 RESID 26 (A): CA 53.148 53.148 55.270 -2.122 RESID 26 (A): CB 13.219 13.219 18.406 -5.187 RESID 26 (A): H 8.082 8.082 8.268 -0.186 RESID 27 (K): N 116.593 116.593 117.855 -1.262 RESID 27 (K): HA 4.458 4.458 3.918 0.540 RESID 27 (K): C 177.725 177.725 178.504 -0.779 RESID 27 (K): CA 56.376 56.376 59.618 -3.242 RESID 27 (K): CB 31.107 31.107 32.392 -1.285 RESID 27 (K): H 8.435 8.435 7.890 0.545 RESID 28 (A): N 124.181 124.181 121.891 2.290 RESID 28 (A): HA 4.060 4.060 4.066 -0.006 RESID 28 (A): C 177.553 177.553 179.401 -1.848 RESID 28 (A): CA 52.586 52.586 55.098 -2.512 RESID 28 (A): CB 14.926 14.926 18.291 -3.365 RESID 28 (A): H 7.994 7.994 7.420 0.574 RESID 29 (K): N 119.797 119.797 119.310 0.487 RESID 29 (K): HA 4.108 4.108 3.983 0.125 RESID 29 (K): C 177.518 177.518 179.118 -1.600 RESID 29 (K): CA 56.973 56.973 59.403 -2.430 RESID 29 (K): CB 30.513 30.513 32.399 -1.886 RESID 29 (K): H 7.772 7.772 7.730 0.042 RESID 30 (I): N 121.733 121.733 119.664 2.069 RESID 30 (I): C 175.418 175.418 177.369 -1.951 RESID 30 (I): CA 63.402 63.402 64.875 -1.473 RESID 30 (I): CB 34.176 34.176 38.093 -3.917 RESID 30 (I): H 8.116 8.116 7.840 0.276 RESID 31 (Q): N 123.502 123.502 121.613 1.889 RESID 31 (Q): HA 3.717 3.717 4.066 -0.349 RESID 31 (Q): C 176.105 176.105 178.386 -2.281 RESID 31 (Q): CA 57.280 57.280 59.317 -2.037 RESID 31 (Q): CB 24.923 24.923 28.153 -3.230 RESID 31 (Q): H 8.470 8.470 7.869 0.601 RESID 32 (D): N 119.845 119.845 117.783 2.062 RESID 32 (D): HA 4.240 4.240 4.472 -0.232 RESID 32 (D): C 174.580 174.580 177.660 -3.080 RESID 32 (D): CA 54.645 54.645 56.443 -1.798 RESID 32 (D): CB 38.278 38.278 40.810 -2.532 RESID 32 (D): H 7.968 7.968 7.925 0.043 RESID 33 (K): N 115.538 115.538 118.280 -2.742 RESID 33 (K): HA 4.221 4.221 4.362 -0.141 RESID 33 (K): C 175.061 175.061 177.945 -2.884 RESID 33 (K): CA 55.646 55.646 57.857 -2.211 RESID 33 (K): CB 31.375 31.375 33.894 -2.519 RESID 33 (K): H 7.317 7.317 7.622 -0.305 RESID 34 (E): N 114.381 114.381 115.113 -0.732 RESID 34 (E): HA 4.478 4.478 4.498 -0.020 RESID 34 (E): C 175.201 175.201 177.124 -1.923 RESID 34 (E): CA 52.647 52.647 55.472 -2.825 RESID 34 (E): CB 30.534 30.534 31.166 -0.632 RESID 34 (E): H 8.641 8.641 8.364 0.277 RESID 35 (G): N 108.886 108.886 109.490 -0.604 RESID 35 (G): C 170.752 170.752 174.353 -3.601 RESID 35 (G): CA 43.318 43.318 46.308 -2.990 RESID 35 (G): H 8.485 8.485 8.308 0.177 RESID 36 (I): N 117.194 117.194 121.345 -4.151 RESID 36 (I): H 7.001 7.001 7.497 -0.496 RESID 38 (P): C 175.477 175.477 177.645 -2.168 RESID 38 (P): CA 48.557 48.557 65.190 -16.633 RESID 38 (P): CB 30.070 30.070 31.924 -1.854 RESID 39 (D): N 113.577 113.577 117.031 -3.454 RESID 39 (D): HA 4.322 4.322 4.440 -0.118 RESID 39 (D): C 174.305 174.305 176.258 -1.953 RESID 39 (D): CA 53.112 53.112 55.748 -2.636 RESID 39 (D): CB 37.063 37.063 39.607 -2.544 RESID 39 (D): H 8.464 8.464 8.646 -0.182 RESID 40 (Q): N 116.928 116.928 117.237 -0.309 RESID 40 (Q): HA 4.362 4.362 4.753 -0.391 RESID 40 (Q): C 172.581 172.581 174.956 -2.375 RESID 40 (Q): CA 52.949 52.949 55.360 -2.411 RESID 40 (Q): CB 27.400 27.400 30.149 -2.749 RESID 40 (Q): H 7.760 7.760 7.308 0.452 RESID 41 (Q): N 118.031 118.031 119.142 -1.111 RESID 41 (Q): HA 4.126 4.126 4.915 -0.789 RESID 41 (Q): C 173.403 173.403 175.416 -2.013 RESID 41 (Q): CA 53.876 53.876 54.979 -1.103 RESID 41 (Q): CB 28.849 28.849 31.635 -2.786 RESID 41 (Q): H 7.408 7.408 7.326 0.082 RESID 42 (R): N 123.035 123.035 123.221 -0.186 RESID 42 (R): HA 4.394 4.394 4.667 -0.273 RESID 42 (R): C 171.201 171.201 174.350 -3.149 RESID 42 (R): CA 52.379 52.379 54.887 -2.508 RESID 42 (R): CB 28.878 28.878 33.330 -4.452 RESID 42 (R): H 8.457 8.457 9.038 -0.581 RESID 43 (L): N 124.333 124.333 126.384 -2.051 RESID 43 (L): HA 5.251 5.251 5.390 -0.139 RESID 43 (L): C 172.511 172.511 175.954 -3.443 RESID 43 (L): CA 50.339 50.339 53.748 -3.409 RESID 43 (L): CB 42.987 42.987 43.772 -0.785 RESID 43 (L): H 8.712 8.712 8.786 -0.074 RESID 44 (I): N 122.410 122.410 120.255 2.155 RESID 44 (I): HA 4.846 4.846 4.878 -0.032 RESID 44 (I): C 173.062 173.062 174.250 -1.188 RESID 44 (I): CA 56.299 56.299 60.162 -3.863 RESID 44 (I): CB 38.425 38.425 41.866 -3.441 RESID 44 (I): H 9.027 9.027 8.329 0.698 RESID 45 (F): N 125.022 125.022 124.934 0.088 RESID 45 (F): HA 5.107 5.107 5.043 0.064 RESID 45 (F): C 171.853 171.853 174.123 -2.270 RESID 45 (F): CA 53.721 53.721 57.122 -3.401 RESID 45 (F): CB 40.913 40.913 43.283 -2.370 RESID 45 (F): H 8.760 8.760 9.055 -0.295 RESID 46 (A): N 101.024 101.024 128.379 -27.355 RESID 46 (A): HA 3.629 3.629 3.506 0.123 RESID 46 (A): C 174.575 174.575 177.281 -2.706 RESID 46 (A): CA 49.710 49.710 53.041 -3.331 RESID 46 (A): CB 13.728 13.728 16.924 -3.196 RESID 46 (A): H 8.924 8.924 8.223 0.701 RESID 47 (G): N 102.622 102.622 102.504 0.118 RESID 47 (G): C 171.009 171.009 174.587 -3.578 RESID 47 (G): CA 42.643 42.643 45.320 -2.677 RESID 47 (G): H 8.091 8.091 8.421 -0.330 RESID 48 (K): N 121.881 121.881 121.110 0.771 RESID 48 (K): HA 4.516 4.516 4.565 -0.049 RESID 48 (K): C 171.863 171.863 175.343 -3.480 RESID 48 (K): CA 51.860 51.860 54.906 -3.046 RESID 48 (K): CB 31.726 31.726 33.976 -2.250 RESID 48 (K): H 7.889 7.889 8.001 -0.112 RESID 49 (Q): N 122.956 122.956 123.072 -0.116 RESID 49 (Q): HA 4.423 4.423 4.401 0.022 RESID 49 (Q): C 172.842 172.842 175.546 -2.704 RESID 49 (Q): CA 53.182 53.182 55.653 -2.471 RESID 49 (Q): CB 26.317 26.317 29.815 -3.498 RESID 49 (Q): H 8.568 8.568 8.644 -0.076 RESID 50 (L): N 125.688 125.688 126.641 -0.953 RESID 50 (L): HA 3.936 3.936 4.533 -0.597 RESID 50 (L): C 173.898 173.898 177.165 -3.267 RESID 50 (L): CA 51.622 51.622 53.920 -2.298 RESID 50 (L): CB 38.560 38.560 42.602 -4.042 RESID 50 (L): H 8.469 8.469 7.976 0.493 RESID 51 (E): N 123.295 123.295 120.825 2.470 RESID 51 (E): HA 4.390 4.390 4.640 -0.250 RESID 51 (E): C 172.755 172.755 175.443 -2.688 RESID 51 (E): CA 53.291 53.291 54.876 -1.585 RESID 51 (E): CB 29.077 29.077 32.834 -3.756 RESID 51 (E): H 8.300 8.300 8.576 -0.276 RESID 52 (D): N 120.648 120.648 122.503 -1.855 RESID 52 (D): HA 3.967 3.967 4.525 -0.558 RESID 52 (D): CA 53.788 53.788 55.210 -1.422 RESID 52 (D): CB 38.031 38.031 40.727 -2.696 RESID 52 (D): H 8.102 8.102 8.680 -0.578 RESID 53 (G): C 172.142 172.142 174.387 -2.245 RESID 53 (G): CA 42.457 42.457 44.771 -2.314 RESID 54 (R): N 119.409 119.409 123.114 -3.705 RESID 54 (R): HA 4.609 4.609 4.629 -0.020 RESID 54 (R): C 172.600 172.600 175.901 -3.301 RESID 54 (R): CA 51.728 51.728 53.914 -2.186 RESID 54 (R): CB 29.778 29.778 30.396 -0.618 RESID 54 (R): H 7.377 7.377 7.804 -0.427 RESID 55 (T): N 108.818 108.818 110.374 -1.556 RESID 55 (T): HA 5.100 5.100 4.681 0.419 RESID 55 (T): C 173.646 173.646 175.949 -2.303 RESID 55 (T): CA 57.137 57.137 59.703 -2.566 RESID 55 (T): CB 69.392 69.392 71.653 -2.261 RESID 55 (T): H 8.722 8.722 8.130 0.592 RESID 56 (L): N 118.820 118.820 120.257 -1.437 RESID 56 (L): HA 4.003 4.003 4.010 -0.007 RESID 56 (L): C 178.116 178.116 178.733 -0.617 RESID 56 (L): CA 56.212 56.212 58.585 -2.373 RESID 56 (L): CB 37.117 37.117 41.597 -4.481 RESID 56 (L): H 8.274 8.274 9.025 -0.751 RESID 57 (S): N 113.308 113.308 112.750 0.558 RESID 57 (S): HA 4.156 4.156 4.183 -0.027 RESID 57 (S): C 175.496 175.496 176.215 -0.719 RESID 57 (S): CA 58.303 58.303 61.057 -2.754 RESID 57 (S): CB 59.833 59.833 62.755 -2.922 RESID 57 (S): H 8.460 8.460 8.005 0.455 RESID 58 (D): N 124.730 124.730 122.621 2.109 RESID 58 (D): HA 4.213 4.213 4.422 -0.209 RESID 58 (D): C 174.580 174.580 177.830 -3.250 RESID 58 (D): CA 54.680 54.680 56.749 -2.069 RESID 58 (D): CB 37.616 37.616 40.536 -2.920 RESID 58 (D): H 7.870 7.870 7.532 0.338 RESID 59 (Y): N 115.818 115.818 116.912 -1.094 RESID 59 (Y): HA 4.570 4.570 4.510 0.060 RESID 59 (Y): C 171.991 171.991 174.516 -2.525 RESID 59 (Y): CA 55.415 55.415 59.115 -3.700 RESID 59 (Y): CB 37.102 37.102 38.402 -1.300 RESID 59 (Y): H 7.201 7.201 7.809 -0.608 RESID 60 (N): N 115.567 115.567 112.886 2.681 RESID 60 (N): HA 4.272 4.272 4.317 -0.045 RESID 60 (N): C 171.465 171.465 174.952 -3.487 RESID 60 (N): CA 51.490 51.490 53.983 -2.493 RESID 60 (N): CB 34.479 34.479 36.568 -2.089 RESID 60 (N): H 8.111 8.111 7.411 0.700 RESID 61 (I): N 118.803 118.803 120.191 -1.388 RESID 61 (I): HA 3.238 3.238 3.680 -0.442 RESID 61 (I): C 171.644 171.644 176.096 -4.452 RESID 61 (I): CA 59.823 59.823 62.224 -2.401 RESID 61 (I): CB 34.075 34.075 38.260 -4.185 RESID 61 (I): H 7.054 7.054 8.026 -0.972 RESID 62 (Q): N 125.162 125.162 126.720 -1.558 RESID 62 (Q): HA 4.418 4.418 4.426 -0.008 RESID 62 (Q): C 172.617 172.617 175.242 -2.625 RESID 62 (Q): CA 50.846 50.846 55.090 -4.244 RESID 62 (Q): CB 29.645 29.645 29.584 0.061 RESID 62 (Q): H 7.590 7.590 7.775 -0.185 RESID 63 (K): N 120.584 120.584 118.021 2.563 RESID 63 (K): HA 3.856 3.856 4.246 -0.390 RESID 63 (K): C 173.326 173.326 176.032 -2.706 RESID 63 (K): CA 55.335 55.335 57.460 -2.125 RESID 63 (K): CB 29.776 29.776 33.035 -3.260 RESID 63 (K): H 8.388 8.388 8.478 -0.090 RESID 64 (E): N 115.246 115.246 117.989 -2.743 RESID 64 (E): HA 3.246 3.246 4.706 -1.460 RESID 64 (E): C 172.458 172.458 175.766 -3.308 RESID 64 (E): CA 55.717 55.717 55.503 0.214 RESID 64 (E): CB 23.352 23.352 30.919 -7.567 RESID 64 (E): H 9.263 9.263 8.215 1.048 RESID 65 (S): N 115.343 115.343 114.732 0.611 RESID 65 (S): HA 4.530 4.530 4.376 0.154 RESID 65 (S): C 169.283 169.283 174.008 -4.725 RESID 65 (S): CA 58.417 58.417 60.368 -1.951 RESID 65 (S): CB 62.184 62.184 63.645 -1.460 RESID 65 (S): H 7.749 7.749 7.945 -0.196 RESID 66 (T): N 117.280 117.280 117.291 -0.011 RESID 66 (T): HA 5.187 5.187 5.102 0.085 RESID 66 (T): C 170.924 170.924 173.846 -2.922 RESID 66 (T): CA 59.839 59.839 61.611 -1.772 RESID 66 (T): CB 67.484 67.484 69.987 -2.503 RESID 66 (T): H 8.643 8.643 8.409 0.234 RESID 67 (L): N 128.021 128.021 128.447 -0.426 RESID 67 (L): HA 5.001 5.001 4.701 0.300 RESID 67 (L): C 172.619 172.619 175.260 -2.641 RESID 67 (L): CA 51.194 51.194 53.732 -2.538 RESID 67 (L): CB 41.840 41.840 45.315 -3.475 RESID 67 (L): H 9.371 9.371 9.221 0.150 RESID 68 (H): N 118.799 118.799 119.392 -0.593 RESID 68 (H): HA 5.079 5.079 5.428 -0.349 RESID 68 (H): C 170.775 170.775 174.502 -3.727 RESID 68 (H): CA 53.123 53.123 55.205 -2.082 RESID 68 (H): CB 29.299 29.299 32.398 -3.099 RESID 68 (H): H 9.153 9.153 8.621 0.532 RESID 69 (L): N 123.850 123.850 123.473 0.377 RESID 69 (L): HA 5.103 5.103 5.173 -0.070 RESID 69 (L): C 172.631 172.631 174.942 -2.311 RESID 69 (L): CA 51.018 51.018 53.815 -2.797 RESID 69 (L): CB 41.605 41.605 44.694 -3.088 RESID 69 (L): H 8.228 8.228 8.476 -0.248 RESID 70 (V): N 126.798 126.798 126.300 0.498 RESID 70 (V): CA 57.924 57.924 60.784 -2.860 RESID 70 (V): CB 32.129 32.129 34.856 -2.727 RESID 70 (V): H 9.104 9.104 9.170 -0.066 RESID 71 (L): N 123.291 123.291 125.667 -2.376 RESID 71 (L): HA 4.924 4.924 4.910 0.014 RESID 71 (L): C 175.094 175.094 176.121 -1.027 RESID 71 (L): CA 51.286 51.286 53.551 -2.265 RESID 71 (L): CB 40.046 40.046 42.907 -2.861 RESID 71 (L): H 8.092 8.092 8.516 -0.424 RESID 72 (R): N 123.645 123.645 125.985 -2.340 RESID 72 (R): HA 4.187 4.187 4.576 -0.389 RESID 72 (R): C 172.602 172.602 175.177 -2.575 RESID 72 (R): CA 52.984 52.984 54.664 -1.680 RESID 72 (R): CB 28.598 28.598 32.655 -4.057 RESID 72 (R): H 8.530 8.530 8.026 0.504 RESID 73 (L): N 124.507 124.507 122.202 2.305 RESID 73 (L): HA 4.298 4.298 4.001 0.297 RESID 73 (L): C 174.677 174.677 175.064 -0.387 RESID 73 (L): CA 52.180 52.180 54.851 -2.671 RESID 73 (L): CB 39.729 39.729 42.425 -2.696 RESID 73 (L): H 8.293 8.293 8.641 -0.348 RESID 74 (R): N 121.922 121.922 123.782 -1.860 RESID 74 (R): HA 4.213 4.213 4.443 -0.230 RESID 74 (R): C 174.093 174.093 175.965 -1.872 RESID 74 (R): CA 53.793 53.793 56.196 -2.403 RESID 74 (R): CB 27.972 27.972 31.042 -3.070 RESID 74 (R): H 8.358 8.358 8.405 -0.047 RESID 75 (G): N 111.019 111.019 114.411 -3.392 RESID 75 (G): C 170.901 170.901 174.162 -3.261 RESID 75 (G): CA 42.518 42.518 45.149 -2.631 RESID 75 (G): H 8.413 8.413 8.835 -0.422 N HA C CA CB H RESID 3 (I): -1.256 -0.314 -4.225 -2.983 -1.843 0.055 RESID 4 (F): 0.649 0.449 -2.646 -3.679 -3.865 -0.226 RESID 5 (V): -1.523 -0.157 -3.082 -3.764 -2.297 0.489 RESID 6 (K): -1.240 0.457 -1.740 -2.850 -2.322 -0.307 RESID 7 (T): 0.450 0.096 -2.457 -1.663 -3.406 0.635 RESID 8 (L): 0.961 -0.084 -2.163 -2.586 -1.777 0.234 RESID 9 (T): -2.991 0.130 -5.140 -3.201 -3.224 -0.007 RESID 10 (G): -1.386 ----- -3.029 -2.976 ----- -0.351 RESID 11 (K): -0.646 -0.068 -2.847 -2.546 -1.977 -0.241 RESID 12 (T): -3.079 0.213 -3.105 -2.398 -1.537 0.218 RESID 13 (I): -1.460 0.099 -2.963 -3.075 -0.289 0.583 RESID 14 (T): -2.561 -0.150 -3.066 -2.004 -2.338 0.205 RESID 15 (L): 0.204 ----- ----- -2.701 -1.963 0.832 RESID 16 (E): 2.080 -0.283 -3.116 -2.688 -2.859 -0.368 RESID 17 (V): -2.269 0.044 -3.293 -4.390 -1.936 0.979 RESID 18 (E): -1.395 ----- ----- -2.824 -1.248 -0.598 RESID 19 (P): ----- -0.426 -3.796 -1.562 -2.481 ----- RESID 20 (S): -7.043 -0.234 -2.526 -3.663 -2.579 -0.991 RESID 21 (D): -1.997 -0.111 -1.786 -1.348 -0.844 0.201 RESID 22 (T): -2.555 0.584 -2.438 -4.845 -1.569 0.290 RESID 23 (I): -3.666 ----- ----- -5.668 -5.106 -0.330 RESID 24 (E): ----- -0.201 -2.715 -1.773 -3.493 ----- RESID 25 (N): 3.436 -0.241 -2.143 -2.654 -3.069 -0.588 RESID 26 (A): 0.357 -0.164 -3.010 -2.122 -5.187 -0.186 RESID 27 (K): -1.262 0.540 -0.779 -3.242 -1.285 0.545 RESID 28 (A): 2.290 -0.006 -1.848 -2.512 -3.365 0.574 RESID 29 (K): 0.487 0.125 -1.600 -2.430 -1.886 0.042 RESID 30 (I): 2.069 ----- -1.951 -1.473 -3.917 0.276 RESID 31 (Q): 1.889 -0.349 -2.281 -2.037 -3.230 0.601 RESID 32 (D): 2.062 -0.232 -3.080 -1.798 -2.532 0.043 RESID 33 (K): -2.742 -0.141 -2.884 -2.211 -2.519 -0.305 RESID 34 (E): -0.732 -0.020 -1.923 -2.825 -0.632 0.277 RESID 35 (G): -0.604 ----- -3.601 -2.990 ----- 0.177 RESID 36 (I): -4.151 ----- ----- ----- ----- -0.496 RESID 38 (P): ----- ----- -2.168 -16.633 -1.854 ----- RESID 39 (D): -3.454 -0.118 -1.953 -2.636 -2.544 -0.182 RESID 40 (Q): -0.309 -0.391 -2.375 -2.411 -2.749 0.452 RESID 41 (Q): -1.111 -0.789 -2.013 -1.103 -2.786 0.082 RESID 42 (R): -0.186 -0.273 -3.149 -2.508 -4.452 -0.581 RESID 43 (L): -2.051 -0.139 -3.443 -3.409 -0.785 -0.074 RESID 44 (I): 2.155 -0.032 -1.188 -3.863 -3.441 0.698 RESID 45 (F): 0.088 0.064 -2.270 -3.401 -2.370 -0.295 RESID 46 (A): -27.355 0.123 -2.706 -3.331 -3.196 0.701 RESID 47 (G): 0.118 ----- -3.578 -2.677 ----- -0.330 RESID 48 (K): 0.771 -0.049 -3.480 -3.046 -2.250 -0.112 RESID 49 (Q): -0.116 0.022 -2.704 -2.471 -3.498 -0.076 RESID 50 (L): -0.953 -0.597 -3.267 -2.298 -4.042 0.493 RESID 51 (E): 2.470 -0.250 -2.688 -1.585 -3.756 -0.276 RESID 52 (D): -1.855 -0.558 ----- -1.422 -2.696 -0.578 RESID 53 (G): ----- ----- -2.245 -2.314 ----- ----- RESID 54 (R): -3.705 -0.020 -3.301 -2.186 -0.618 -0.427 RESID 55 (T): -1.556 0.419 -2.303 -2.566 -2.261 0.592 RESID 56 (L): -1.437 -0.007 -0.617 -2.373 -4.481 -0.751 RESID 57 (S): 0.558 -0.027 -0.719 -2.754 -2.922 0.455 RESID 58 (D): 2.109 -0.209 -3.250 -2.069 -2.920 0.338 RESID 59 (Y): -1.094 0.060 -2.525 -3.700 -1.300 -0.608 RESID 60 (N): 2.681 -0.045 -3.487 -2.493 -2.089 0.700 RESID 61 (I): -1.388 -0.442 -4.452 -2.401 -4.185 -0.972 RESID 62 (Q): -1.558 -0.008 -2.625 -4.244 0.061 -0.185 RESID 63 (K): 2.563 -0.390 -2.706 -2.125 -3.260 -0.090 RESID 64 (E): -2.743 -1.460 -3.308 0.214 -7.567 1.048 RESID 65 (S): 0.611 0.154 -4.725 -1.951 -1.460 -0.196 RESID 66 (T): -0.011 0.085 -2.922 -1.772 -2.503 0.234 RESID 67 (L): -0.426 0.300 -2.641 -2.538 -3.475 0.150 RESID 68 (H): -0.593 -0.349 -3.727 -2.082 -3.099 0.532 RESID 69 (L): 0.377 -0.070 -2.311 -2.797 -3.088 -0.248 RESID 70 (V): 0.498 ----- ----- -2.860 -2.727 -0.066 RESID 71 (L): -2.376 0.014 -1.027 -2.265 -2.861 -0.424 RESID 72 (R): -2.340 -0.389 -2.575 -1.680 -4.057 0.504 RESID 73 (L): 2.305 0.297 -0.387 -2.671 -2.696 -0.348 RESID 74 (R): -1.860 -0.230 -1.872 -2.403 -3.070 -0.047 RESID 75 (G): -3.392 ----- -3.261 -2.631 ----- -0.422 DATA CS_STAT_INFO N RMS: 3.898 ppm Count: 69 Average Difference: 1.010 +/- 3.792 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 66 Average Difference: 0.072 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 2.800 ppm Count: 67 Average Difference: 2.648 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 3.353 ppm Count: 72 Average Difference: 2.791 +/- 1.871 ppm DATA CS_STAT_INFO CB RMS: 2.964 ppm Count: 67 Average Difference: 2.693 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 69 Average Difference: -0.038 +/- 0.470 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 116.099 6.745 RESID 2 (Q): HA 5.175 5.175 4.908 0.267 RESID 2 (Q): C 173.044 173.044 173.312 -0.268 RESID 2 (Q): CA 52.349 52.349 55.396 -3.047 RESID 2 (Q): CB 27.798 27.798 31.826 -4.028 RESID 2 (Q): H 8.830 8.830 8.289 0.541 RESID 3 (I): N 115.593 115.593 114.770 0.823 RESID 3 (I): HA 4.062 4.062 4.353 -0.291 RESID 3 (I): C 169.741 169.741 173.694 -3.953 RESID 3 (I): CA 56.746 56.746 59.462 -2.716 RESID 3 (I): CB 38.972 38.972 40.754 -1.782 RESID 3 (I): H 8.271 8.271 8.285 -0.014 RESID 4 (F): N 118.748 118.748 117.961 0.787 RESID 4 (F): HA 5.522 5.522 5.199 0.323 RESID 4 (F): C 172.315 172.315 175.246 -2.931 RESID 4 (F): CA 52.589 52.589 56.334 -3.745 RESID 4 (F): CB 38.581 38.581 42.260 -3.679 RESID 4 (F): H 8.567 8.567 8.638 -0.071 RESID 5 (V): N 121.330 121.330 122.460 -1.130 RESID 5 (V): HA 4.650 4.650 4.426 0.224 RESID 5 (V): C 172.057 172.057 174.563 -2.506 RESID 5 (V): CA 57.736 57.736 61.451 -3.715 RESID 5 (V): CB 31.447 31.447 34.956 -3.509 RESID 5 (V): H 9.265 9.265 9.035 0.230 RESID 6 (K): N 127.748 127.748 128.231 -0.483 RESID 6 (K): HA 5.198 5.198 4.982 0.216 RESID 6 (K): C 174.397 174.397 176.157 -1.760 RESID 6 (K): CA 51.909 51.909 54.329 -2.420 RESID 6 (K): CB 31.628 31.628 34.675 -3.047 RESID 6 (K): H 8.877 8.877 9.143 -0.266 RESID 7 (T): N 115.238 115.238 115.137 0.101 RESID 7 (T): HA 4.834 4.834 4.780 0.054 RESID 7 (T): C 174.188 174.188 175.831 -1.643 RESID 7 (T): CA 57.716 57.716 59.166 -1.450 RESID 7 (T): CB 67.853 67.853 71.049 -3.196 RESID 7 (T): H 8.665 8.665 8.064 0.601 RESID 8 (L): N 121.464 121.464 118.392 3.072 RESID 8 (L): HA 4.214 4.214 4.301 -0.087 RESID 8 (L): C 176.092 176.092 177.872 -1.780 RESID 8 (L): CA 54.818 54.818 57.423 -2.605 RESID 8 (L): CB 39.197 39.197 40.054 -0.857 RESID 8 (L): H 9.081 9.081 8.769 0.312 RESID 9 (T): N 105.883 105.883 107.147 -1.264 RESID 9 (T): HA 4.501 4.501 4.308 0.193 RESID 9 (T): C 170.883 170.883 175.658 -4.775 RESID 9 (T): CA 58.697 58.697 61.963 -3.266 RESID 9 (T): CB 66.378 66.378 69.667 -3.289 RESID 9 (T): H 7.576 7.576 7.554 0.022 RESID 10 (G): N 109.808 109.808 110.913 -1.105 RESID 10 (G): C 171.238 171.238 173.710 -2.472 RESID 10 (G): CA 42.672 42.672 44.701 -2.029 RESID 10 (G): H 7.715 7.715 7.629 0.086 RESID 11 (K): N 121.909 121.909 122.554 -0.645 RESID 11 (K): HA 4.260 4.260 4.274 -0.014 RESID 11 (K): C 173.006 173.006 175.968 -2.962 RESID 11 (K): CA 53.587 53.587 56.477 -2.890 RESID 11 (K): CB 30.713 30.713 33.049 -2.336 RESID 11 (K): H 7.203 7.203 7.536 -0.333 RESID 12 (T): N 120.562 120.562 122.185 -1.623 RESID 12 (T): HA 4.955 4.955 4.913 0.042 RESID 12 (T): C 171.569 171.569 174.427 -2.858 RESID 12 (T): CA 59.745 59.745 62.314 -2.569 RESID 12 (T): CB 67.013 67.013 69.249 -2.236 RESID 12 (T): H 8.569 8.569 8.387 0.182 RESID 13 (I): N 127.751 127.751 129.157 -1.406 RESID 13 (I): HA 4.435 4.435 4.382 0.053 RESID 13 (I): C 172.459 172.459 175.304 -2.845 RESID 13 (I): CA 57.259 57.259 60.211 -2.952 RESID 13 (I): CB 38.142 38.142 38.685 -0.543 RESID 13 (I): H 9.486 9.486 9.233 0.253 RESID 14 (T): N 121.157 121.157 123.617 -2.460 RESID 14 (T): HA 4.881 4.881 5.177 -0.296 RESID 14 (T): C 170.924 170.924 174.008 -3.084 RESID 14 (T): CA 59.218 59.218 61.631 -2.413 RESID 14 (T): CB 66.959 66.959 69.838 -2.879 RESID 14 (T): H 8.677 8.677 8.538 0.139 RESID 15 (L): N 125.263 125.263 124.124 1.139 RESID 15 (L): CA 50.091 50.091 53.227 -3.136 RESID 15 (L): CB 44.065 44.065 45.800 -1.735 RESID 15 (L): H 8.723 8.723 8.188 0.535 RESID 16 (E): N 123.157 123.157 121.990 1.167 RESID 16 (E): HA 4.829 4.829 4.604 0.225 RESID 16 (E): C 172.992 172.992 175.417 -2.425 RESID 16 (E): CA 52.148 52.148 55.408 -3.260 RESID 16 (E): CB 26.950 26.950 30.703 -3.752 RESID 16 (E): H 8.063 8.063 8.465 -0.402 RESID 17 (V): N 117.580 117.580 121.096 -3.516 RESID 17 (V): HA 4.607 4.607 4.556 0.051 RESID 17 (V): C 171.487 171.487 174.573 -3.086 RESID 17 (V): CA 55.770 55.770 59.619 -3.849 RESID 17 (V): CB 33.896 33.896 34.802 -0.906 RESID 17 (V): H 8.771 8.771 8.158 0.613 RESID 18 (E): N 119.693 119.693 124.345 -4.652 RESID 18 (E): CA 50.107 50.107 52.712 -2.605 RESID 18 (E): CB 27.851 27.851 30.581 -2.730 RESID 18 (E): H 8.666 8.666 9.293 -0.627 RESID 19 (P): HA 4.008 4.008 4.090 -0.082 RESID 19 (P): C 172.569 172.569 177.479 -4.910 RESID 19 (P): CA 62.659 62.659 65.969 -3.310 RESID 19 (P): CB 29.100 29.100 31.825 -2.725 RESID 20 (S): N 103.369 103.369 108.627 -5.258 RESID 20 (S): HA 4.276 4.276 4.374 -0.098 RESID 20 (S): C 171.991 171.991 175.252 -3.261 RESID 20 (S): CA 54.766 54.766 59.182 -4.416 RESID 20 (S): CB 60.697 60.697 62.054 -1.357 RESID 20 (S): H 6.980 6.980 8.073 -1.093 RESID 21 (D): N 123.727 123.727 124.529 -0.802 RESID 21 (D): HA 4.615 4.615 4.727 -0.112 RESID 21 (D): C 173.377 173.377 175.176 -1.799 RESID 21 (D): CA 52.928 52.928 53.970 -1.042 RESID 21 (D): CB 38.218 38.218 38.909 -0.691 RESID 21 (D): H 7.939 7.939 8.504 -0.565 RESID 22 (T): N 108.327 108.327 111.102 -2.775 RESID 22 (T): HA 4.765 4.765 4.174 0.591 RESID 22 (T): C 173.864 173.864 176.619 -2.755 RESID 22 (T): CA 57.170 57.170 61.857 -4.687 RESID 22 (T): CB 68.745 68.745 70.325 -1.579 RESID 22 (T): H 7.838 7.838 7.614 0.224 RESID 23 (I): N 121.289 121.289 124.339 -3.050 RESID 23 (I): CA 59.605 59.605 64.226 -4.621 RESID 23 (I): CB 32.098 32.098 35.798 -3.700 RESID 23 (I): H 8.377 8.377 8.572 -0.195 RESID 24 (E): HA 3.778 3.778 3.957 -0.179 RESID 24 (E): C 176.287 176.287 179.129 -2.842 RESID 24 (E): CA 57.922 57.922 59.592 -1.670 RESID 24 (E): CB 25.951 25.951 29.373 -3.422 RESID 25 (N): N 121.354 121.354 118.010 3.344 RESID 25 (N): HA 4.294 4.294 4.514 -0.220 RESID 25 (N): C 175.381 175.381 177.545 -2.164 RESID 25 (N): CA 53.288 53.288 56.152 -2.864 RESID 25 (N): CB 35.772 35.772 38.659 -2.887 RESID 25 (N): H 7.934 7.934 8.527 -0.593 RESID 26 (A): N 123.210 123.210 122.880 0.330 RESID 26 (A): HA 3.814 3.814 3.987 -0.173 RESID 26 (A): C 176.419 176.419 179.253 -2.834 RESID 26 (A): CA 53.148 53.148 55.080 -1.932 RESID 26 (A): CB 13.219 13.219 18.460 -5.241 RESID 26 (A): H 8.082 8.082 8.234 -0.152 RESID 27 (K): N 116.593 116.593 118.333 -1.740 RESID 27 (K): HA 4.458 4.458 3.982 0.476 RESID 27 (K): C 177.725 177.725 178.609 -0.884 RESID 27 (K): CA 56.376 56.376 59.405 -3.029 RESID 27 (K): CB 31.107 31.107 32.308 -1.201 RESID 27 (K): H 8.435 8.435 8.212 0.223 RESID 28 (A): N 124.181 124.181 120.918 3.263 RESID 28 (A): HA 4.060 4.060 4.072 -0.012 RESID 28 (A): C 177.553 177.553 179.496 -1.943 RESID 28 (A): CA 52.586 52.586 55.254 -2.668 RESID 28 (A): CB 14.926 14.926 18.278 -3.352 RESID 28 (A): H 7.994 7.994 7.475 0.519 RESID 29 (K): N 119.797 119.797 119.201 0.596 RESID 29 (K): HA 4.108 4.108 4.032 0.076 RESID 29 (K): C 177.518 177.518 179.132 -1.614 RESID 29 (K): CA 56.973 56.973 59.182 -2.209 RESID 29 (K): CB 30.513 30.513 32.337 -1.824 RESID 29 (K): H 7.772 7.772 7.353 0.419 RESID 30 (I): N 121.733 121.733 119.812 1.921 RESID 30 (I): C 175.418 175.418 177.192 -1.774 RESID 30 (I): CA 63.402 63.402 65.205 -1.803 RESID 30 (I): CB 34.176 34.176 38.072 -3.896 RESID 30 (I): H 8.116 8.116 7.700 0.416 RESID 31 (Q): N 123.502 123.502 121.391 2.111 RESID 31 (Q): HA 3.717 3.717 3.984 -0.267 RESID 31 (Q): C 176.105 176.105 178.076 -1.971 RESID 31 (Q): CA 57.280 57.280 59.252 -1.972 RESID 31 (Q): CB 24.923 24.923 28.468 -3.545 RESID 31 (Q): H 8.470 8.470 8.110 0.360 RESID 32 (D): N 119.845 119.845 118.008 1.837 RESID 32 (D): HA 4.240 4.240 4.442 -0.202 RESID 32 (D): C 174.580 174.580 177.263 -2.683 RESID 32 (D): CA 54.645 54.645 56.476 -1.831 RESID 32 (D): CB 38.278 38.278 40.737 -2.459 RESID 32 (D): H 7.968 7.968 7.898 0.070 RESID 33 (K): N 115.538 115.538 118.895 -3.357 RESID 33 (K): HA 4.221 4.221 4.305 -0.084 RESID 33 (K): C 175.061 175.061 178.160 -3.099 RESID 33 (K): CA 55.646 55.646 57.816 -2.170 RESID 33 (K): CB 31.375 31.375 33.901 -2.526 RESID 33 (K): H 7.317 7.317 7.489 -0.172 RESID 34 (E): N 114.381 114.381 116.296 -1.915 RESID 34 (E): HA 4.478 4.478 4.431 0.047 RESID 34 (E): C 175.201 175.201 177.189 -1.988 RESID 34 (E): CA 52.647 52.647 56.520 -3.873 RESID 34 (E): CB 30.534 30.534 31.103 -0.569 RESID 34 (E): H 8.641 8.641 8.434 0.207 RESID 35 (G): N 108.886 108.886 108.920 -0.034 RESID 35 (G): C 170.752 170.752 174.206 -3.454 RESID 35 (G): CA 43.318 43.318 45.734 -2.416 RESID 35 (G): H 8.485 8.485 8.417 0.068 RESID 36 (I): N 117.194 117.194 121.268 -4.074 RESID 36 (I): H 7.001 7.001 7.450 -0.449 RESID 38 (P): C 175.477 175.477 177.797 -2.320 RESID 38 (P): CA 48.557 48.557 65.426 -16.869 RESID 38 (P): CB 30.070 30.070 31.475 -1.405 RESID 39 (D): N 113.577 113.577 115.564 -1.987 RESID 39 (D): HA 4.322 4.322 4.426 -0.104 RESID 39 (D): C 174.305 174.305 177.008 -2.703 RESID 39 (D): CA 53.112 53.112 56.382 -3.270 RESID 39 (D): CB 37.063 37.063 40.428 -3.365 RESID 39 (D): H 8.464 8.464 8.648 -0.184 RESID 40 (Q): N 116.928 116.928 115.598 1.330 RESID 40 (Q): HA 4.362 4.362 4.506 -0.144 RESID 40 (Q): C 172.581 172.581 176.094 -3.513 RESID 40 (Q): CA 52.949 52.949 56.061 -3.112 RESID 40 (Q): CB 27.400 27.400 31.569 -4.169 RESID 40 (Q): H 7.760 7.760 8.302 -0.542 RESID 41 (Q): N 118.031 118.031 120.329 -2.298 RESID 41 (Q): HA 4.126 4.126 4.125 0.001 RESID 41 (Q): C 173.403 173.403 175.656 -2.253 RESID 41 (Q): CA 53.876 53.876 57.360 -3.484 RESID 41 (Q): CB 28.849 28.849 29.177 -0.328 RESID 41 (Q): H 7.408 7.408 7.422 -0.014 RESID 42 (R): N 123.035 123.035 124.666 -1.631 RESID 42 (R): HA 4.394 4.394 4.686 -0.292 RESID 42 (R): C 171.201 171.201 174.093 -2.892 RESID 42 (R): CA 52.379 52.379 54.955 -2.576 RESID 42 (R): CB 28.878 28.878 33.334 -4.456 RESID 42 (R): H 8.457 8.457 8.525 -0.068 RESID 43 (L): N 124.333 124.333 127.040 -2.707 RESID 43 (L): HA 5.251 5.251 5.174 0.077 RESID 43 (L): C 172.511 172.511 175.610 -3.099 RESID 43 (L): CA 50.339 50.339 54.114 -3.775 RESID 43 (L): CB 42.987 42.987 43.108 -0.120 RESID 43 (L): H 8.712 8.712 8.799 -0.087 RESID 44 (I): N 122.410 122.410 124.003 -1.593 RESID 44 (I): HA 4.846 4.846 4.708 0.138 RESID 44 (I): C 173.062 173.062 174.277 -1.215 RESID 44 (I): CA 56.299 56.299 60.133 -3.834 RESID 44 (I): CB 38.425 38.425 40.485 -2.060 RESID 44 (I): H 9.027 9.027 9.062 -0.035 RESID 45 (F): N 125.022 125.022 127.975 -2.953 RESID 45 (F): HA 5.107 5.107 5.056 0.051 RESID 45 (F): C 171.853 171.853 174.651 -2.798 RESID 45 (F): CA 53.721 53.721 56.905 -3.184 RESID 45 (F): CB 40.913 40.913 42.822 -1.909 RESID 45 (F): H 8.760 8.760 8.768 -0.008 RESID 46 (A): N 101.024 101.024 129.199 -28.175 RESID 46 (A): HA 3.629 3.629 3.686 -0.057 RESID 46 (A): C 174.575 174.575 177.293 -2.718 RESID 46 (A): CA 49.710 49.710 52.395 -2.685 RESID 46 (A): CB 13.728 13.728 16.740 -3.012 RESID 46 (A): H 8.924 8.924 8.494 0.430 RESID 47 (G): N 102.622 102.622 103.779 -1.157 RESID 47 (G): C 171.009 171.009 174.420 -3.411 RESID 47 (G): CA 42.643 42.643 45.246 -2.603 RESID 47 (G): H 8.091 8.091 8.412 -0.321 RESID 48 (K): N 121.881 121.881 121.913 -0.032 RESID 48 (K): HA 4.516 4.516 4.510 0.006 RESID 48 (K): C 171.863 171.863 175.233 -3.370 RESID 48 (K): CA 51.860 51.860 55.248 -3.388 RESID 48 (K): CB 31.726 31.726 34.259 -2.533 RESID 48 (K): H 7.889 7.889 7.354 0.535 RESID 49 (Q): N 122.956 122.956 124.676 -1.720 RESID 49 (Q): HA 4.423 4.423 4.415 0.008 RESID 49 (Q): C 172.842 172.842 175.490 -2.648 RESID 49 (Q): CA 53.182 53.182 55.754 -2.572 RESID 49 (Q): CB 26.317 26.317 30.252 -3.935 RESID 49 (Q): H 8.568 8.568 8.677 -0.109 RESID 50 (L): N 125.688 125.688 127.929 -2.241 RESID 50 (L): HA 3.936 3.936 4.359 -0.423 RESID 50 (L): C 173.898 173.898 176.663 -2.765 RESID 50 (L): CA 51.622 51.622 54.170 -2.548 RESID 50 (L): CB 38.560 38.560 41.858 -3.298 RESID 50 (L): H 8.469 8.469 8.037 0.432 RESID 51 (E): N 123.295 123.295 123.716 -0.421 RESID 51 (E): HA 4.390 4.390 4.524 -0.134 RESID 51 (E): C 172.755 172.755 175.717 -2.962 RESID 51 (E): CA 53.291 53.291 55.413 -2.122 RESID 51 (E): CB 29.077 29.077 31.514 -2.437 RESID 51 (E): H 8.300 8.300 8.293 0.007 RESID 52 (D): N 120.648 120.648 121.808 -1.160 RESID 52 (D): HA 3.967 3.967 4.497 -0.530 RESID 52 (D): CA 53.788 53.788 54.839 -1.050 RESID 52 (D): CB 38.031 38.031 40.359 -2.328 RESID 52 (D): H 8.102 8.102 8.599 -0.497 RESID 53 (G): C 172.142 172.142 174.348 -2.206 RESID 53 (G): CA 42.457 42.457 45.071 -2.614 RESID 54 (R): N 119.409 119.409 122.715 -3.306 RESID 54 (R): HA 4.609 4.609 4.624 -0.015 RESID 54 (R): C 172.600 172.600 176.016 -3.416 RESID 54 (R): CA 51.728 51.728 53.976 -2.248 RESID 54 (R): CB 29.778 29.778 30.368 -0.590 RESID 54 (R): H 7.377 7.377 7.815 -0.438 RESID 55 (T): N 108.818 108.818 112.355 -3.537 RESID 55 (T): HA 5.100 5.100 4.663 0.437 RESID 55 (T): C 173.646 173.646 175.566 -1.920 RESID 55 (T): CA 57.137 57.137 59.687 -2.550 RESID 55 (T): CB 69.392 69.392 71.340 -1.948 RESID 55 (T): H 8.722 8.722 8.594 0.128 RESID 56 (L): N 118.820 118.820 121.395 -2.575 RESID 56 (L): HA 4.003 4.003 3.970 0.033 RESID 56 (L): C 178.116 178.116 178.529 -0.413 RESID 56 (L): CA 56.212 56.212 58.423 -2.211 RESID 56 (L): CB 37.117 37.117 41.143 -4.026 RESID 56 (L): H 8.274 8.274 8.418 -0.144 RESID 57 (S): N 113.308 113.308 113.506 -0.198 RESID 57 (S): HA 4.156 4.156 4.150 0.006 RESID 57 (S): C 175.496 175.496 176.372 -0.876 RESID 57 (S): CA 58.303 58.303 61.087 -2.784 RESID 57 (S): CB 59.833 59.833 63.094 -3.261 RESID 57 (S): H 8.460 8.460 8.039 0.421 RESID 58 (D): N 124.730 124.730 122.041 2.689 RESID 58 (D): HA 4.213 4.213 4.411 -0.198 RESID 58 (D): C 174.580 174.580 177.853 -3.273 RESID 58 (D): CA 54.680 54.680 56.721 -2.041 RESID 58 (D): CB 37.616 37.616 40.368 -2.752 RESID 58 (D): H 7.870 7.870 7.581 0.289 RESID 59 (Y): N 115.818 115.818 116.445 -0.627 RESID 59 (Y): HA 4.570 4.570 4.504 0.066 RESID 59 (Y): C 171.991 171.991 174.645 -2.654 RESID 59 (Y): CA 55.415 55.415 59.125 -3.710 RESID 59 (Y): CB 37.102 37.102 38.498 -1.396 RESID 59 (Y): H 7.201 7.201 7.787 -0.586 RESID 60 (N): N 115.567 115.567 114.333 1.234 RESID 60 (N): HA 4.272 4.272 4.400 -0.128 RESID 60 (N): C 171.465 171.465 175.098 -3.633 RESID 60 (N): CA 51.490 51.490 54.404 -2.914 RESID 60 (N): CB 34.479 34.479 36.274 -1.795 RESID 60 (N): H 8.111 8.111 7.787 0.324 RESID 61 (I): N 118.803 118.803 120.077 -1.274 RESID 61 (I): HA 3.238 3.238 3.700 -0.462 RESID 61 (I): C 171.644 171.644 175.293 -3.649 RESID 61 (I): CA 59.823 59.823 62.358 -2.535 RESID 61 (I): CB 34.075 34.075 38.119 -4.044 RESID 61 (I): H 7.054 7.054 8.137 -1.083 RESID 62 (Q): N 125.162 125.162 125.430 -0.268 RESID 62 (Q): HA 4.418 4.418 4.466 -0.048 RESID 62 (Q): C 172.617 172.617 175.306 -2.689 RESID 62 (Q): CA 50.846 50.846 54.989 -4.143 RESID 62 (Q): CB 29.645 29.645 29.641 0.004 RESID 62 (Q): H 7.590 7.590 7.801 -0.211 RESID 63 (K): N 120.584 120.584 117.148 3.436 RESID 63 (K): HA 3.856 3.856 4.115 -0.259 RESID 63 (K): C 173.326 173.326 176.512 -3.186 RESID 63 (K): CA 55.335 55.335 58.202 -2.867 RESID 63 (K): CB 29.776 29.776 32.604 -2.828 RESID 63 (K): H 8.388 8.388 8.546 -0.158 RESID 64 (E): N 115.246 115.246 117.339 -2.093 RESID 64 (E): HA 3.246 3.246 4.678 -1.432 RESID 64 (E): C 172.458 172.458 175.388 -2.930 RESID 64 (E): CA 55.717 55.717 55.589 0.128 RESID 64 (E): CB 23.352 23.352 30.732 -7.380 RESID 64 (E): H 9.263 9.263 8.101 1.162 RESID 65 (S): N 115.343 115.343 114.973 0.370 RESID 65 (S): HA 4.530 4.530 4.410 0.120 RESID 65 (S): C 169.283 169.283 174.404 -5.121 RESID 65 (S): CA 58.417 58.417 59.576 -1.159 RESID 65 (S): CB 62.184 62.184 64.063 -1.879 RESID 65 (S): H 7.749 7.749 7.737 0.012 RESID 66 (T): N 117.280 117.280 117.745 -0.465 RESID 66 (T): HA 5.187 5.187 5.120 0.067 RESID 66 (T): C 170.924 170.924 173.830 -2.906 RESID 66 (T): CA 59.839 59.839 62.214 -2.375 RESID 66 (T): CB 67.484 67.484 70.978 -3.494 RESID 66 (T): H 8.643 8.643 8.636 0.007 RESID 67 (L): N 128.021 128.021 124.806 3.215 RESID 67 (L): HA 5.001 5.001 4.878 0.123 RESID 67 (L): C 172.619 172.619 175.280 -2.661 RESID 67 (L): CA 51.194 51.194 53.834 -2.640 RESID 67 (L): CB 41.840 41.840 45.950 -4.110 RESID 67 (L): H 9.371 9.371 9.086 0.285 RESID 68 (H): N 118.799 118.799 118.642 0.157 RESID 68 (H): HA 5.079 5.079 4.912 0.167 RESID 68 (H): C 170.775 170.775 173.795 -3.020 RESID 68 (H): CA 53.123 53.123 55.290 -2.167 RESID 68 (H): CB 29.299 29.299 31.930 -2.631 RESID 68 (H): H 9.153 9.153 8.605 0.548 RESID 69 (L): N 123.850 123.850 126.259 -2.409 RESID 69 (L): HA 5.103 5.103 5.079 0.024 RESID 69 (L): C 172.631 172.631 175.081 -2.450 RESID 69 (L): CA 51.018 51.018 53.806 -2.788 RESID 69 (L): CB 41.605 41.605 43.483 -1.879 RESID 69 (L): H 8.228 8.228 8.610 -0.382 RESID 70 (V): N 126.798 126.798 126.655 0.143 RESID 70 (V): CA 57.924 57.924 59.608 -1.684 RESID 70 (V): CB 32.129 32.129 35.210 -3.081 RESID 70 (V): H 9.104 9.104 9.118 -0.014 RESID 71 (L): N 123.291 123.291 123.662 -0.371 RESID 71 (L): HA 4.924 4.924 4.969 -0.045 RESID 71 (L): C 175.094 175.094 176.855 -1.761 RESID 71 (L): CA 51.286 51.286 53.404 -2.119 RESID 71 (L): CB 40.046 40.046 43.593 -3.547 RESID 71 (L): H 8.092 8.092 8.351 -0.259 RESID 72 (R): N 123.645 123.645 123.437 0.208 RESID 72 (R): HA 4.187 4.187 4.477 -0.290 RESID 72 (R): C 172.602 172.602 175.195 -2.593 RESID 72 (R): CA 52.984 52.984 55.829 -2.845 RESID 72 (R): CB 28.598 28.598 30.949 -2.351 RESID 72 (R): H 8.530 8.530 8.118 0.412 RESID 73 (L): N 124.507 124.507 126.265 -1.758 RESID 73 (L): HA 4.298 4.298 4.509 -0.211 RESID 73 (L): C 174.677 174.677 175.693 -1.016 RESID 73 (L): CA 52.180 52.180 55.009 -2.829 RESID 73 (L): CB 39.729 39.729 43.227 -3.498 RESID 73 (L): H 8.293 8.293 8.599 -0.306 RESID 74 (R): N 121.922 121.922 122.806 -0.884 RESID 74 (R): HA 4.213 4.213 4.610 -0.397 RESID 74 (R): C 174.093 174.093 176.466 -2.373 RESID 74 (R): CA 53.793 53.793 55.968 -2.175 RESID 74 (R): CB 27.972 27.972 31.980 -4.008 RESID 74 (R): H 8.358 8.358 8.439 -0.081 RESID 75 (G): N 111.019 111.019 109.465 1.554 RESID 75 (G): C 170.901 170.901 174.958 -4.057 RESID 75 (G): CA 42.518 42.518 45.197 -2.679 RESID 75 (G): H 8.413 8.413 8.705 -0.292 N HA C CA CB H RESID 3 (I): 0.823 -0.291 -3.953 -2.716 -1.782 -0.014 RESID 4 (F): 0.787 0.323 -2.931 -3.745 -3.679 -0.071 RESID 5 (V): -1.130 0.224 -2.506 -3.715 -3.509 0.230 RESID 6 (K): -0.483 0.216 -1.760 -2.420 -3.047 -0.266 RESID 7 (T): 0.101 0.054 -1.643 -1.450 -3.196 0.601 RESID 8 (L): 3.072 -0.087 -1.780 -2.605 -0.857 0.312 RESID 9 (T): -1.264 0.193 -4.775 -3.266 -3.289 0.022 RESID 10 (G): -1.105 ----- -2.472 -2.029 ----- 0.086 RESID 11 (K): -0.645 -0.014 -2.962 -2.890 -2.336 -0.333 RESID 12 (T): -1.623 0.042 -2.858 -2.569 -2.236 0.182 RESID 13 (I): -1.406 0.053 -2.845 -2.952 -0.543 0.253 RESID 14 (T): -2.460 -0.296 -3.084 -2.413 -2.879 0.139 RESID 15 (L): 1.139 ----- ----- -3.136 -1.735 0.535 RESID 16 (E): 1.167 0.225 -2.425 -3.260 -3.752 -0.402 RESID 17 (V): -3.516 0.051 -3.086 -3.849 -0.906 0.613 RESID 18 (E): -4.652 ----- ----- -2.605 -2.730 -0.627 RESID 19 (P): ----- -0.082 -4.910 -3.310 -2.725 ----- RESID 20 (S): -5.258 -0.098 -3.261 -4.416 -1.357 -1.093 RESID 21 (D): -0.802 -0.112 -1.799 -1.042 -0.691 -0.565 RESID 22 (T): -2.775 0.591 -2.755 -4.687 -1.579 0.224 RESID 23 (I): -3.050 ----- ----- -4.621 -3.700 -0.195 RESID 24 (E): ----- -0.179 -2.842 -1.670 -3.422 ----- RESID 25 (N): 3.344 -0.220 -2.164 -2.864 -2.887 -0.593 RESID 26 (A): 0.330 -0.173 -2.834 -1.932 -5.241 -0.152 RESID 27 (K): -1.740 0.476 -0.884 -3.029 -1.201 0.223 RESID 28 (A): 3.263 -0.012 -1.943 -2.668 -3.352 0.519 RESID 29 (K): 0.596 0.076 -1.614 -2.209 -1.824 0.419 RESID 30 (I): 1.921 ----- -1.774 -1.803 -3.896 0.416 RESID 31 (Q): 2.111 -0.267 -1.971 -1.972 -3.545 0.360 RESID 32 (D): 1.837 -0.202 -2.683 -1.831 -2.459 0.070 RESID 33 (K): -3.357 -0.084 -3.099 -2.170 -2.526 -0.172 RESID 34 (E): -1.915 0.047 -1.988 -3.873 -0.569 0.207 RESID 35 (G): -0.034 ----- -3.454 -2.416 ----- 0.068 RESID 36 (I): -4.074 ----- ----- ----- ----- -0.449 RESID 38 (P): ----- ----- -2.320 -16.869 -1.405 ----- RESID 39 (D): -1.987 -0.104 -2.703 -3.270 -3.365 -0.184 RESID 40 (Q): 1.330 -0.144 -3.513 -3.112 -4.169 -0.542 RESID 41 (Q): -2.298 0.001 -2.253 -3.484 -0.328 -0.014 RESID 42 (R): -1.631 -0.292 -2.892 -2.576 -4.456 -0.068 RESID 43 (L): -2.707 0.077 -3.099 -3.775 -0.120 -0.087 RESID 44 (I): -1.593 0.138 -1.215 -3.834 -2.060 -0.035 RESID 45 (F): -2.953 0.051 -2.798 -3.184 -1.909 -0.008 RESID 46 (A): -28.175 -0.057 -2.718 -2.685 -3.012 0.430 RESID 47 (G): -1.157 ----- -3.411 -2.603 ----- -0.321 RESID 48 (K): -0.032 0.006 -3.370 -3.388 -2.533 0.535 RESID 49 (Q): -1.720 0.008 -2.648 -2.572 -3.935 -0.109 RESID 50 (L): -2.241 -0.423 -2.765 -2.548 -3.298 0.432 RESID 51 (E): -0.421 -0.134 -2.962 -2.122 -2.437 0.007 RESID 52 (D): -1.160 -0.530 ----- -1.050 -2.328 -0.497 RESID 53 (G): ----- ----- -2.206 -2.614 ----- ----- RESID 54 (R): -3.306 -0.015 -3.416 -2.248 -0.590 -0.438 RESID 55 (T): -3.537 0.437 -1.920 -2.550 -1.948 0.128 RESID 56 (L): -2.575 0.033 -0.413 -2.211 -4.026 -0.144 RESID 57 (S): -0.198 0.006 -0.876 -2.784 -3.261 0.421 RESID 58 (D): 2.689 -0.198 -3.273 -2.041 -2.752 0.289 RESID 59 (Y): -0.627 0.066 -2.654 -3.710 -1.396 -0.586 RESID 60 (N): 1.234 -0.128 -3.633 -2.914 -1.795 0.324 RESID 61 (I): -1.274 -0.462 -3.649 -2.535 -4.044 -1.083 RESID 62 (Q): -0.268 -0.048 -2.689 -4.143 0.004 -0.211 RESID 63 (K): 3.436 -0.259 -3.186 -2.867 -2.828 -0.158 RESID 64 (E): -2.093 -1.432 -2.930 0.128 -7.380 1.162 RESID 65 (S): 0.370 0.120 -5.121 -1.159 -1.879 0.012 RESID 66 (T): -0.465 0.067 -2.906 -2.375 -3.494 0.007 RESID 67 (L): 3.215 0.123 -2.661 -2.640 -4.110 0.285 RESID 68 (H): 0.157 0.167 -3.020 -2.167 -2.631 0.548 RESID 69 (L): -2.409 0.024 -2.450 -2.788 -1.879 -0.382 RESID 70 (V): 0.143 ----- ----- -1.684 -3.081 -0.014 RESID 71 (L): -0.371 -0.045 -1.761 -2.119 -3.547 -0.259 RESID 72 (R): 0.208 -0.290 -2.593 -2.845 -2.351 0.412 RESID 73 (L): -1.758 -0.211 -1.016 -2.829 -3.498 -0.306 RESID 74 (R): -0.884 -0.397 -2.373 -2.175 -4.008 -0.081 RESID 75 (G): 1.554 ----- -4.057 -2.679 ----- -0.292 DATA CS_STAT_INFO N RMS: 4.063 ppm Count: 69 Average Difference: 0.979 +/- 3.972 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 66 Average Difference: 0.034 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 2.797 ppm Count: 67 Average Difference: 2.639 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 3.437 ppm Count: 72 Average Difference: 2.892 +/- 1.870 ppm DATA CS_STAT_INFO CB RMS: 2.952 ppm Count: 67 Average Difference: 2.647 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 69 Average Difference: -0.004 +/- 0.406 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 121.648 1.196 RESID 2 (Q): HA 5.175 5.175 5.436 -0.261 RESID 2 (Q): C 173.044 173.044 175.423 -2.379 RESID 2 (Q): CA 52.349 52.349 54.783 -2.434 RESID 2 (Q): CB 27.798 27.798 31.276 -3.478 RESID 2 (Q): H 8.830 8.830 8.379 0.451 RESID 3 (I): N 115.593 115.593 111.466 4.127 RESID 3 (I): HA 4.062 4.062 4.477 -0.415 RESID 3 (I): C 169.741 169.741 173.513 -3.772 RESID 3 (I): CA 56.746 56.746 59.755 -3.009 RESID 3 (I): CB 38.972 38.972 41.691 -2.719 RESID 3 (I): H 8.271 8.271 7.651 0.620 RESID 4 (F): N 118.748 118.748 118.128 0.620 RESID 4 (F): HA 5.522 5.522 5.174 0.348 RESID 4 (F): C 172.315 172.315 174.789 -2.474 RESID 4 (F): CA 52.589 52.589 56.358 -3.769 RESID 4 (F): CB 38.581 38.581 42.774 -4.193 RESID 4 (F): H 8.567 8.567 8.332 0.235 RESID 5 (V): N 121.330 121.330 123.639 -2.309 RESID 5 (V): HA 4.650 4.650 4.689 -0.039 RESID 5 (V): C 172.057 172.057 174.815 -2.758 RESID 5 (V): CA 57.736 57.736 61.492 -3.756 RESID 5 (V): CB 31.447 31.447 33.965 -2.518 RESID 5 (V): H 9.265 9.265 8.946 0.319 RESID 6 (K): N 127.748 127.748 129.188 -1.440 RESID 6 (K): HA 5.198 5.198 4.913 0.285 RESID 6 (K): C 174.397 174.397 176.117 -1.720 RESID 6 (K): CA 51.909 51.909 55.353 -3.444 RESID 6 (K): CB 31.628 31.628 34.988 -3.360 RESID 6 (K): H 8.877 8.877 9.193 -0.316 RESID 7 (T): N 115.238 115.238 116.890 -1.652 RESID 7 (T): HA 4.834 4.834 5.039 -0.205 RESID 7 (T): C 174.188 174.188 176.320 -2.132 RESID 7 (T): CA 57.716 57.716 59.622 -1.906 RESID 7 (T): CB 67.853 67.853 71.387 -3.534 RESID 7 (T): H 8.665 8.665 8.140 0.525 RESID 8 (L): N 121.464 121.464 120.767 0.697 RESID 8 (L): HA 4.214 4.214 4.293 -0.079 RESID 8 (L): C 176.092 176.092 178.385 -2.293 RESID 8 (L): CA 54.818 54.818 57.256 -2.438 RESID 8 (L): CB 39.197 39.197 41.110 -1.913 RESID 8 (L): H 9.081 9.081 8.898 0.183 RESID 9 (T): N 105.883 105.883 108.739 -2.856 RESID 9 (T): HA 4.501 4.501 4.359 0.142 RESID 9 (T): C 170.883 170.883 176.051 -5.168 RESID 9 (T): CA 58.697 58.697 62.038 -3.341 RESID 9 (T): CB 66.378 66.378 69.577 -3.199 RESID 9 (T): H 7.576 7.576 7.745 -0.169 RESID 10 (G): N 109.808 109.808 111.073 -1.265 RESID 10 (G): C 171.238 171.238 174.162 -2.924 RESID 10 (G): CA 42.672 42.672 45.575 -2.903 RESID 10 (G): H 7.715 7.715 8.099 -0.384 RESID 11 (K): N 121.909 121.909 122.740 -0.831 RESID 11 (K): HA 4.260 4.260 4.232 0.028 RESID 11 (K): C 173.006 173.006 175.847 -2.841 RESID 11 (K): CA 53.587 53.587 56.239 -2.652 RESID 11 (K): CB 30.713 30.713 32.736 -2.023 RESID 11 (K): H 7.203 7.203 7.474 -0.271 RESID 12 (T): N 120.562 120.562 123.523 -2.961 RESID 12 (T): HA 4.955 4.955 4.789 0.166 RESID 12 (T): C 171.569 171.569 174.417 -2.848 RESID 12 (T): CA 59.745 59.745 62.918 -3.173 RESID 12 (T): CB 67.013 67.013 69.019 -2.006 RESID 12 (T): H 8.569 8.569 8.449 0.120 RESID 13 (I): N 127.751 127.751 128.761 -1.010 RESID 13 (I): HA 4.435 4.435 4.426 0.009 RESID 13 (I): C 172.459 172.459 175.576 -3.117 RESID 13 (I): CA 57.259 57.259 60.386 -3.127 RESID 13 (I): CB 38.142 38.142 38.389 -0.247 RESID 13 (I): H 9.486 9.486 8.982 0.504 RESID 14 (T): N 121.157 121.157 123.516 -2.359 RESID 14 (T): HA 4.881 4.881 5.027 -0.146 RESID 14 (T): C 170.924 170.924 173.878 -2.954 RESID 14 (T): CA 59.218 59.218 61.296 -2.078 RESID 14 (T): CB 66.959 66.959 69.859 -2.900 RESID 14 (T): H 8.677 8.677 8.503 0.174 RESID 15 (L): N 125.263 125.263 124.993 0.270 RESID 15 (L): CA 50.091 50.091 52.678 -2.587 RESID 15 (L): CB 44.065 44.065 45.697 -1.632 RESID 15 (L): H 8.723 8.723 8.104 0.619 RESID 16 (E): N 123.157 123.157 121.660 1.497 RESID 16 (E): HA 4.829 4.829 4.481 0.348 RESID 16 (E): C 172.992 172.992 175.633 -2.641 RESID 16 (E): CA 52.148 52.148 55.879 -3.731 RESID 16 (E): CB 26.950 26.950 30.868 -3.918 RESID 16 (E): H 8.063 8.063 8.505 -0.442 RESID 17 (V): N 117.580 117.580 123.380 -5.800 RESID 17 (V): HA 4.607 4.607 4.730 -0.123 RESID 17 (V): C 171.487 171.487 174.140 -2.653 RESID 17 (V): CA 55.770 55.770 59.095 -3.325 RESID 17 (V): CB 33.896 33.896 35.434 -1.538 RESID 17 (V): H 8.771 8.771 9.027 -0.256 RESID 18 (E): N 119.693 119.693 119.555 0.138 RESID 18 (E): CA 50.107 50.107 52.779 -2.672 RESID 18 (E): CB 27.851 27.851 29.325 -1.474 RESID 18 (E): H 8.666 8.666 8.877 -0.211 RESID 19 (P): HA 4.008 4.008 4.466 -0.458 RESID 19 (P): C 172.569 172.569 176.146 -3.577 RESID 19 (P): CA 62.659 62.659 64.101 -1.442 RESID 19 (P): CB 29.100 29.100 31.291 -2.191 RESID 20 (S): N 103.369 103.369 111.465 -8.096 RESID 20 (S): HA 4.276 4.276 4.507 -0.231 RESID 20 (S): C 171.991 171.991 174.703 -2.712 RESID 20 (S): CA 54.766 54.766 57.710 -2.944 RESID 20 (S): CB 60.697 60.697 63.788 -3.091 RESID 20 (S): H 6.980 6.980 7.917 -0.937 RESID 21 (D): N 123.727 123.727 125.135 -1.408 RESID 21 (D): HA 4.615 4.615 4.733 -0.118 RESID 21 (D): C 173.377 173.377 175.322 -1.945 RESID 21 (D): CA 52.928 52.928 53.899 -0.971 RESID 21 (D): CB 38.218 38.218 39.085 -0.867 RESID 21 (D): H 7.939 7.939 7.643 0.296 RESID 22 (T): N 108.327 108.327 111.099 -2.772 RESID 22 (T): HA 4.765 4.765 4.164 0.601 RESID 22 (T): C 173.864 173.864 176.687 -2.823 RESID 22 (T): CA 57.170 57.170 62.004 -4.834 RESID 22 (T): CB 68.745 68.745 70.489 -1.744 RESID 22 (T): H 7.838 7.838 7.560 0.278 RESID 23 (I): N 121.289 121.289 123.450 -2.161 RESID 23 (I): CA 59.605 59.605 64.162 -4.556 RESID 23 (I): CB 32.098 32.098 35.523 -3.425 RESID 23 (I): H 8.377 8.377 8.760 -0.383 RESID 24 (E): HA 3.778 3.778 3.926 -0.148 RESID 24 (E): C 176.287 176.287 178.838 -2.551 RESID 24 (E): CA 57.922 57.922 59.684 -1.762 RESID 24 (E): CB 25.951 25.951 29.369 -3.418 RESID 25 (N): N 121.354 121.354 117.992 3.362 RESID 25 (N): HA 4.294 4.294 4.527 -0.233 RESID 25 (N): C 175.381 175.381 177.526 -2.145 RESID 25 (N): CA 53.288 53.288 56.040 -2.752 RESID 25 (N): CB 35.772 35.772 38.630 -2.857 RESID 25 (N): H 7.934 7.934 8.534 -0.600 RESID 26 (A): N 123.210 123.210 122.728 0.482 RESID 26 (A): HA 3.814 3.814 3.975 -0.161 RESID 26 (A): C 176.419 176.419 179.403 -2.984 RESID 26 (A): CA 53.148 53.148 55.132 -1.984 RESID 26 (A): CB 13.219 13.219 18.447 -5.228 RESID 26 (A): H 8.082 8.082 8.168 -0.086 RESID 27 (K): N 116.593 116.593 117.965 -1.372 RESID 27 (K): HA 4.458 4.458 4.096 0.362 RESID 27 (K): C 177.725 177.725 178.627 -0.902 RESID 27 (K): CA 56.376 56.376 59.411 -3.035 RESID 27 (K): CB 31.107 31.107 32.381 -1.274 RESID 27 (K): H 8.435 8.435 8.254 0.181 RESID 28 (A): N 124.181 124.181 122.274 1.907 RESID 28 (A): HA 4.060 4.060 4.034 0.026 RESID 28 (A): C 177.553 177.553 179.267 -1.714 RESID 28 (A): CA 52.586 52.586 55.121 -2.535 RESID 28 (A): CB 14.926 14.926 18.330 -3.404 RESID 28 (A): H 7.994 7.994 7.403 0.591 RESID 29 (K): N 119.797 119.797 119.085 0.712 RESID 29 (K): HA 4.108 4.108 3.968 0.140 RESID 29 (K): C 177.518 177.518 179.182 -1.664 RESID 29 (K): CA 56.973 56.973 59.388 -2.415 RESID 29 (K): CB 30.513 30.513 32.384 -1.871 RESID 29 (K): H 7.772 7.772 7.431 0.341 RESID 30 (I): N 121.733 121.733 119.982 1.751 RESID 30 (I): C 175.418 175.418 177.345 -1.927 RESID 30 (I): CA 63.402 63.402 65.375 -1.973 RESID 30 (I): CB 34.176 34.176 38.006 -3.830 RESID 30 (I): H 8.116 8.116 7.735 0.381 RESID 31 (Q): N 123.502 123.502 121.220 2.282 RESID 31 (Q): HA 3.717 3.717 4.115 -0.398 RESID 31 (Q): C 176.105 176.105 178.193 -2.088 RESID 31 (Q): CA 57.280 57.280 59.011 -1.731 RESID 31 (Q): CB 24.923 24.923 28.198 -3.275 RESID 31 (Q): H 8.470 8.470 7.804 0.666 RESID 32 (D): N 119.845 119.845 117.690 2.155 RESID 32 (D): HA 4.240 4.240 4.493 -0.253 RESID 32 (D): C 174.580 174.580 177.512 -2.932 RESID 32 (D): CA 54.645 54.645 56.106 -1.461 RESID 32 (D): CB 38.278 38.278 40.818 -2.540 RESID 32 (D): H 7.968 7.968 7.774 0.194 RESID 33 (K): N 115.538 115.538 118.550 -3.012 RESID 33 (K): HA 4.221 4.221 4.357 -0.136 RESID 33 (K): C 175.061 175.061 178.093 -3.032 RESID 33 (K): CA 55.646 55.646 57.878 -2.232 RESID 33 (K): CB 31.375 31.375 34.031 -2.656 RESID 33 (K): H 7.317 7.317 7.554 -0.237 RESID 34 (E): N 114.381 114.381 115.380 -0.999 RESID 34 (E): HA 4.478 4.478 4.482 -0.004 RESID 34 (E): C 175.201 175.201 177.138 -1.937 RESID 34 (E): CA 52.647 52.647 55.465 -2.817 RESID 34 (E): CB 30.534 30.534 30.784 -0.250 RESID 34 (E): H 8.641 8.641 8.413 0.228 RESID 35 (G): N 108.886 108.886 108.715 0.171 RESID 35 (G): C 170.752 170.752 174.544 -3.792 RESID 35 (G): CA 43.318 43.318 46.211 -2.893 RESID 35 (G): H 8.485 8.485 8.069 0.416 RESID 36 (I): N 117.194 117.194 121.803 -4.609 RESID 36 (I): H 7.001 7.001 7.721 -0.720 RESID 38 (P): C 175.477 175.477 177.978 -2.501 RESID 38 (P): CA 48.557 48.557 65.133 -16.576 RESID 38 (P): CB 30.070 30.070 31.741 -1.671 RESID 39 (D): N 113.577 113.577 118.571 -4.994 RESID 39 (D): HA 4.322 4.322 4.474 -0.152 RESID 39 (D): C 174.305 174.305 176.915 -2.610 RESID 39 (D): CA 53.112 53.112 56.236 -3.124 RESID 39 (D): CB 37.063 37.063 39.905 -2.842 RESID 39 (D): H 8.464 8.464 8.669 -0.205 RESID 40 (Q): N 116.928 116.928 116.029 0.899 RESID 40 (Q): HA 4.362 4.362 4.495 -0.133 RESID 40 (Q): C 172.581 172.581 174.975 -2.394 RESID 40 (Q): CA 52.949 52.949 55.043 -2.094 RESID 40 (Q): CB 27.400 27.400 29.383 -1.983 RESID 40 (Q): H 7.760 7.760 7.574 0.186 RESID 41 (Q): N 118.031 118.031 119.828 -1.797 RESID 41 (Q): HA 4.126 4.126 4.363 -0.237 RESID 41 (Q): C 173.403 173.403 175.258 -1.855 RESID 41 (Q): CA 53.876 53.876 56.192 -2.316 RESID 41 (Q): CB 28.849 28.849 30.285 -1.436 RESID 41 (Q): H 7.408 7.408 7.303 0.105 RESID 42 (R): N 123.035 123.035 124.459 -1.424 RESID 42 (R): HA 4.394 4.394 4.677 -0.283 RESID 42 (R): C 171.201 171.201 173.896 -2.695 RESID 42 (R): CA 52.379 52.379 55.085 -2.706 RESID 42 (R): CB 28.878 28.878 32.900 -4.022 RESID 42 (R): H 8.457 8.457 8.444 0.013 RESID 43 (L): N 124.333 124.333 126.851 -2.518 RESID 43 (L): HA 5.251 5.251 5.082 0.169 RESID 43 (L): C 172.511 172.511 175.499 -2.988 RESID 43 (L): CA 50.339 50.339 53.994 -3.655 RESID 43 (L): CB 42.987 42.987 44.216 -1.229 RESID 43 (L): H 8.712 8.712 8.803 -0.091 RESID 44 (I): N 122.410 122.410 122.343 0.067 RESID 44 (I): HA 4.846 4.846 4.910 -0.064 RESID 44 (I): C 173.062 173.062 174.079 -1.017 RESID 44 (I): CA 56.299 56.299 60.123 -3.824 RESID 44 (I): CB 38.425 38.425 41.195 -2.770 RESID 44 (I): H 9.027 9.027 9.040 -0.013 RESID 45 (F): N 125.022 125.022 126.414 -1.392 RESID 45 (F): HA 5.107 5.107 5.147 -0.040 RESID 45 (F): C 171.853 171.853 174.465 -2.612 RESID 45 (F): CA 53.721 53.721 57.187 -3.466 RESID 45 (F): CB 40.913 40.913 42.558 -1.645 RESID 45 (F): H 8.760 8.760 9.201 -0.441 RESID 46 (A): N 101.024 101.024 129.743 -28.719 RESID 46 (A): HA 3.629 3.629 3.731 -0.102 RESID 46 (A): C 174.575 174.575 177.402 -2.827 RESID 46 (A): CA 49.710 49.710 52.340 -2.630 RESID 46 (A): CB 13.728 13.728 16.587 -2.859 RESID 46 (A): H 8.924 8.924 8.571 0.353 RESID 47 (G): N 102.622 102.622 103.593 -0.971 RESID 47 (G): C 171.009 171.009 174.313 -3.304 RESID 47 (G): CA 42.643 42.643 45.168 -2.525 RESID 47 (G): H 8.091 8.091 8.467 -0.376 RESID 48 (K): N 121.881 121.881 121.818 0.063 RESID 48 (K): HA 4.516 4.516 4.528 -0.012 RESID 48 (K): C 171.863 171.863 175.122 -3.259 RESID 48 (K): CA 51.860 51.860 55.135 -3.275 RESID 48 (K): CB 31.726 31.726 34.347 -2.621 RESID 48 (K): H 7.889 7.889 7.375 0.513 RESID 49 (Q): N 122.956 122.956 125.435 -2.479 RESID 49 (Q): HA 4.423 4.423 4.567 -0.144 RESID 49 (Q): C 172.842 172.842 175.146 -2.304 RESID 49 (Q): CA 53.182 53.182 55.595 -2.413 RESID 49 (Q): CB 26.317 26.317 30.145 -3.828 RESID 49 (Q): H 8.568 8.568 8.660 -0.092 RESID 50 (L): N 125.688 125.688 127.648 -1.960 RESID 50 (L): HA 3.936 3.936 4.402 -0.466 RESID 50 (L): C 173.898 173.898 176.907 -3.009 RESID 50 (L): CA 51.622 51.622 54.214 -2.592 RESID 50 (L): CB 38.560 38.560 41.884 -3.324 RESID 50 (L): H 8.469 8.469 8.135 0.334 RESID 51 (E): N 123.295 123.295 123.133 0.162 RESID 51 (E): HA 4.390 4.390 4.557 -0.167 RESID 51 (E): C 172.755 172.755 176.275 -3.520 RESID 51 (E): CA 53.291 53.291 55.314 -2.023 RESID 51 (E): CB 29.077 29.077 31.419 -2.342 RESID 51 (E): H 8.300 8.300 8.334 -0.034 RESID 52 (D): N 120.648 120.648 121.598 -0.950 RESID 52 (D): HA 3.967 3.967 4.498 -0.531 RESID 52 (D): CA 53.788 53.788 54.830 -1.042 RESID 52 (D): CB 38.031 38.031 40.246 -2.215 RESID 52 (D): H 8.102 8.102 8.583 -0.481 RESID 53 (G): C 172.142 172.142 174.377 -2.235 RESID 53 (G): CA 42.457 42.457 45.094 -2.637 RESID 54 (R): N 119.409 119.409 122.809 -3.400 RESID 54 (R): HA 4.609 4.609 4.629 -0.020 RESID 54 (R): C 172.600 172.600 175.998 -3.398 RESID 54 (R): CA 51.728 51.728 54.230 -2.502 RESID 54 (R): CB 29.778 29.778 30.414 -0.636 RESID 54 (R): H 7.377 7.377 7.824 -0.447 RESID 55 (T): N 108.818 108.818 111.751 -2.933 RESID 55 (T): HA 5.100 5.100 4.696 0.404 RESID 55 (T): C 173.646 173.646 175.829 -2.183 RESID 55 (T): CA 57.137 57.137 59.491 -2.354 RESID 55 (T): CB 69.392 69.392 71.657 -2.265 RESID 55 (T): H 8.722 8.722 8.897 -0.175 RESID 56 (L): N 118.820 118.820 120.570 -1.750 RESID 56 (L): HA 4.003 4.003 4.060 -0.057 RESID 56 (L): C 178.116 178.116 178.510 -0.394 RESID 56 (L): CA 56.212 56.212 58.364 -2.152 RESID 56 (L): CB 37.117 37.117 41.304 -4.188 RESID 56 (L): H 8.274 8.274 8.985 -0.711 RESID 57 (S): N 113.308 113.308 113.736 -0.428 RESID 57 (S): HA 4.156 4.156 4.242 -0.086 RESID 57 (S): C 175.496 175.496 176.741 -1.245 RESID 57 (S): CA 58.303 58.303 61.269 -2.966 RESID 57 (S): CB 59.833 59.833 62.632 -2.799 RESID 57 (S): H 8.460 8.460 8.144 0.316 RESID 58 (D): N 124.730 124.730 123.916 0.814 RESID 58 (D): HA 4.213 4.213 4.426 -0.213 RESID 58 (D): C 174.580 174.580 177.355 -2.775 RESID 58 (D): CA 54.680 54.680 56.680 -2.000 RESID 58 (D): CB 37.616 37.616 40.491 -2.875 RESID 58 (D): H 7.870 7.870 7.600 0.270 RESID 59 (Y): N 115.818 115.818 117.053 -1.235 RESID 59 (Y): HA 4.570 4.570 4.532 0.038 RESID 59 (Y): C 171.991 171.991 174.349 -2.358 RESID 59 (Y): CA 55.415 55.415 58.407 -2.992 RESID 59 (Y): CB 37.102 37.102 37.878 -0.776 RESID 59 (Y): H 7.201 7.201 7.594 -0.393 RESID 60 (N): N 115.567 115.567 114.514 1.053 RESID 60 (N): HA 4.272 4.272 4.299 -0.027 RESID 60 (N): C 171.465 171.465 174.834 -3.369 RESID 60 (N): CA 51.490 51.490 53.983 -2.493 RESID 60 (N): CB 34.479 34.479 36.783 -2.304 RESID 60 (N): H 8.111 8.111 7.499 0.612 RESID 61 (I): N 118.803 118.803 118.832 -0.029 RESID 61 (I): HA 3.238 3.238 3.654 -0.416 RESID 61 (I): C 171.644 171.644 176.500 -4.856 RESID 61 (I): CA 59.823 59.823 62.047 -2.224 RESID 61 (I): CB 34.075 34.075 37.586 -3.511 RESID 61 (I): H 7.054 7.054 7.817 -0.763 RESID 62 (Q): N 125.162 125.162 125.726 -0.564 RESID 62 (Q): HA 4.418 4.418 4.446 -0.028 RESID 62 (Q): C 172.617 172.617 175.613 -2.996 RESID 62 (Q): CA 50.846 50.846 55.063 -4.218 RESID 62 (Q): CB 29.645 29.645 29.947 -0.302 RESID 62 (Q): H 7.590 7.590 7.987 -0.397 RESID 63 (K): N 120.584 120.584 116.477 4.107 RESID 63 (K): HA 3.856 3.856 4.408 -0.552 RESID 63 (K): C 173.326 173.326 177.274 -3.948 RESID 63 (K): CA 55.335 55.335 57.463 -2.128 RESID 63 (K): CB 29.776 29.776 32.831 -3.055 RESID 63 (K): H 8.388 8.388 8.513 -0.125 RESID 64 (E): N 115.246 115.246 118.326 -3.080 RESID 64 (E): HA 3.246 3.246 4.592 -1.346 RESID 64 (E): C 172.458 172.458 175.860 -3.402 RESID 64 (E): CA 55.717 55.717 56.055 -0.338 RESID 64 (E): CB 23.352 23.352 30.592 -7.240 RESID 64 (E): H 9.263 9.263 8.074 1.189 RESID 65 (S): N 115.343 115.343 117.091 -1.748 RESID 65 (S): HA 4.530 4.530 4.474 0.056 RESID 65 (S): C 169.283 169.283 174.003 -4.720 RESID 65 (S): CA 58.417 58.417 60.045 -1.628 RESID 65 (S): CB 62.184 62.184 63.844 -1.660 RESID 65 (S): H 7.749 7.749 8.020 -0.271 RESID 66 (T): N 117.280 117.280 120.732 -3.452 RESID 66 (T): HA 5.187 5.187 4.999 0.188 RESID 66 (T): C 170.924 170.924 174.317 -3.393 RESID 66 (T): CA 59.839 59.839 62.130 -2.291 RESID 66 (T): CB 67.484 67.484 69.269 -1.785 RESID 66 (T): H 8.643 8.643 8.454 0.189 RESID 67 (L): N 128.021 128.021 128.585 -0.564 RESID 67 (L): HA 5.001 5.001 4.631 0.370 RESID 67 (L): C 172.619 172.619 175.541 -2.922 RESID 67 (L): CA 51.194 51.194 54.162 -2.968 RESID 67 (L): CB 41.840 41.840 44.351 -2.511 RESID 67 (L): H 9.371 9.371 9.237 0.134 RESID 68 (H): N 118.799 118.799 121.277 -2.478 RESID 68 (H): HA 5.079 5.079 5.245 -0.166 RESID 68 (H): C 170.775 170.775 174.649 -3.874 RESID 68 (H): CA 53.123 53.123 55.533 -2.410 RESID 68 (H): CB 29.299 29.299 30.440 -1.141 RESID 68 (H): H 9.153 9.153 9.248 -0.095 RESID 69 (L): N 123.850 123.850 128.372 -4.522 RESID 69 (L): HA 5.103 5.103 4.832 0.271 RESID 69 (L): C 172.631 172.631 175.008 -2.377 RESID 69 (L): CA 51.018 51.018 53.935 -2.917 RESID 69 (L): CB 41.605 41.605 42.225 -0.620 RESID 69 (L): H 8.228 8.228 8.770 -0.542 RESID 70 (V): N 126.798 126.798 128.202 -1.404 RESID 70 (V): CA 57.924 57.924 60.957 -3.033 RESID 70 (V): CB 32.129 32.129 34.301 -2.172 RESID 70 (V): H 9.104 9.104 9.099 0.005 RESID 71 (L): N 123.291 123.291 124.701 -1.410 RESID 71 (L): HA 4.924 4.924 4.721 0.203 RESID 71 (L): C 175.094 175.094 176.296 -1.202 RESID 71 (L): CA 51.286 51.286 53.537 -2.251 RESID 71 (L): CB 40.046 40.046 43.734 -3.688 RESID 71 (L): H 8.092 8.092 8.430 -0.338 RESID 72 (R): N 123.645 123.645 126.549 -2.904 RESID 72 (R): HA 4.187 4.187 4.455 -0.268 RESID 72 (R): C 172.602 172.602 175.186 -2.584 RESID 72 (R): CA 52.984 52.984 55.690 -2.706 RESID 72 (R): CB 28.598 28.598 30.459 -1.861 RESID 72 (R): H 8.530 8.530 8.018 0.512 RESID 73 (L): N 124.507 124.507 126.165 -1.658 RESID 73 (L): HA 4.298 4.298 4.566 -0.268 RESID 73 (L): C 174.677 174.677 177.368 -2.691 RESID 73 (L): CA 52.180 52.180 54.169 -1.989 RESID 73 (L): CB 39.729 39.729 42.849 -3.120 RESID 73 (L): H 8.293 8.293 8.405 -0.112 RESID 74 (R): N 121.922 121.922 120.448 1.474 RESID 74 (R): HA 4.213 4.213 4.556 -0.343 RESID 74 (R): C 174.093 174.093 176.193 -2.100 RESID 74 (R): CA 53.793 53.793 55.843 -2.050 RESID 74 (R): CB 27.972 27.972 31.921 -3.949 RESID 74 (R): H 8.358 8.358 8.326 0.032 RESID 75 (G): N 111.019 111.019 110.233 0.786 RESID 75 (G): C 170.901 170.901 174.612 -3.711 RESID 75 (G): CA 42.518 42.518 44.798 -2.280 RESID 75 (G): H 8.413 8.413 8.663 -0.250 N HA C CA CB H RESID 3 (I): 4.127 -0.415 -3.772 -3.009 -2.719 0.620 RESID 4 (F): 0.620 0.348 -2.474 -3.769 -4.193 0.235 RESID 5 (V): -2.309 -0.039 -2.758 -3.756 -2.518 0.319 RESID 6 (K): -1.440 0.285 -1.720 -3.444 -3.360 -0.316 RESID 7 (T): -1.652 -0.205 -2.132 -1.906 -3.534 0.525 RESID 8 (L): 0.697 -0.079 -2.293 -2.438 -1.913 0.183 RESID 9 (T): -2.856 0.142 -5.168 -3.341 -3.199 -0.169 RESID 10 (G): -1.265 ----- -2.924 -2.903 ----- -0.384 RESID 11 (K): -0.831 0.028 -2.841 -2.652 -2.023 -0.271 RESID 12 (T): -2.961 0.166 -2.848 -3.173 -2.006 0.120 RESID 13 (I): -1.010 0.009 -3.117 -3.127 -0.247 0.504 RESID 14 (T): -2.359 -0.146 -2.954 -2.078 -2.900 0.174 RESID 15 (L): 0.270 ----- ----- -2.587 -1.632 0.619 RESID 16 (E): 1.497 0.348 -2.641 -3.731 -3.918 -0.442 RESID 17 (V): -5.800 -0.123 -2.653 -3.325 -1.538 -0.256 RESID 18 (E): 0.138 ----- ----- -2.672 -1.474 -0.211 RESID 19 (P): ----- -0.458 -3.577 -1.442 -2.191 ----- RESID 20 (S): -8.096 -0.231 -2.712 -2.944 -3.091 -0.937 RESID 21 (D): -1.408 -0.118 -1.945 -0.971 -0.867 0.296 RESID 22 (T): -2.772 0.601 -2.823 -4.834 -1.744 0.278 RESID 23 (I): -2.161 ----- ----- -4.556 -3.425 -0.383 RESID 24 (E): ----- -0.148 -2.551 -1.762 -3.418 ----- RESID 25 (N): 3.362 -0.233 -2.145 -2.752 -2.857 -0.600 RESID 26 (A): 0.482 -0.161 -2.984 -1.984 -5.228 -0.086 RESID 27 (K): -1.372 0.362 -0.902 -3.035 -1.274 0.181 RESID 28 (A): 1.907 0.026 -1.714 -2.535 -3.404 0.591 RESID 29 (K): 0.712 0.140 -1.664 -2.415 -1.871 0.341 RESID 30 (I): 1.751 ----- -1.927 -1.973 -3.830 0.381 RESID 31 (Q): 2.282 -0.398 -2.088 -1.731 -3.275 0.666 RESID 32 (D): 2.155 -0.253 -2.932 -1.461 -2.540 0.194 RESID 33 (K): -3.012 -0.136 -3.032 -2.232 -2.656 -0.237 RESID 34 (E): -0.999 -0.004 -1.937 -2.817 -0.250 0.228 RESID 35 (G): 0.171 ----- -3.792 -2.893 ----- 0.416 RESID 36 (I): -4.609 ----- ----- ----- ----- -0.720 RESID 38 (P): ----- ----- -2.501 -16.576 -1.671 ----- RESID 39 (D): -4.994 -0.152 -2.610 -3.124 -2.842 -0.205 RESID 40 (Q): 0.899 -0.133 -2.394 -2.094 -1.983 0.186 RESID 41 (Q): -1.797 -0.237 -1.855 -2.316 -1.436 0.105 RESID 42 (R): -1.424 -0.283 -2.695 -2.706 -4.022 0.013 RESID 43 (L): -2.518 0.169 -2.988 -3.655 -1.229 -0.091 RESID 44 (I): 0.067 -0.064 -1.017 -3.824 -2.770 -0.013 RESID 45 (F): -1.392 -0.040 -2.612 -3.466 -1.645 -0.441 RESID 46 (A): -28.719 -0.102 -2.827 -2.630 -2.859 0.353 RESID 47 (G): -0.971 ----- -3.304 -2.525 ----- -0.376 RESID 48 (K): 0.063 -0.012 -3.259 -3.275 -2.621 0.513 RESID 49 (Q): -2.479 -0.144 -2.304 -2.413 -3.828 -0.092 RESID 50 (L): -1.960 -0.466 -3.009 -2.592 -3.324 0.334 RESID 51 (E): 0.162 -0.167 -3.520 -2.023 -2.342 -0.034 RESID 52 (D): -0.950 -0.531 ----- -1.042 -2.215 -0.481 RESID 53 (G): ----- ----- -2.235 -2.637 ----- ----- RESID 54 (R): -3.400 -0.020 -3.398 -2.502 -0.636 -0.447 RESID 55 (T): -2.933 0.404 -2.183 -2.354 -2.265 -0.175 RESID 56 (L): -1.750 -0.057 -0.394 -2.152 -4.188 -0.711 RESID 57 (S): -0.428 -0.086 -1.245 -2.966 -2.799 0.316 RESID 58 (D): 0.814 -0.213 -2.775 -2.000 -2.875 0.270 RESID 59 (Y): -1.235 0.038 -2.358 -2.992 -0.776 -0.393 RESID 60 (N): 1.053 -0.027 -3.369 -2.493 -2.304 0.612 RESID 61 (I): -0.029 -0.416 -4.856 -2.224 -3.511 -0.763 RESID 62 (Q): -0.564 -0.028 -2.996 -4.218 -0.302 -0.397 RESID 63 (K): 4.107 -0.552 -3.948 -2.128 -3.055 -0.125 RESID 64 (E): -3.080 -1.346 -3.402 -0.338 -7.240 1.189 RESID 65 (S): -1.748 0.056 -4.720 -1.628 -1.660 -0.271 RESID 66 (T): -3.452 0.188 -3.393 -2.291 -1.785 0.189 RESID 67 (L): -0.564 0.370 -2.922 -2.968 -2.511 0.134 RESID 68 (H): -2.478 -0.166 -3.874 -2.410 -1.141 -0.095 RESID 69 (L): -4.522 0.271 -2.377 -2.917 -0.620 -0.542 RESID 70 (V): -1.404 ----- ----- -3.033 -2.172 0.005 RESID 71 (L): -1.410 0.203 -1.202 -2.251 -3.688 -0.338 RESID 72 (R): -2.904 -0.268 -2.584 -2.706 -1.861 0.512 RESID 73 (L): -1.658 -0.268 -2.691 -1.989 -3.120 -0.112 RESID 74 (R): 1.474 -0.343 -2.100 -2.050 -3.949 0.032 RESID 75 (G): 0.786 ----- -3.711 -2.280 ----- -0.250 DATA CS_STAT_INFO N RMS: 4.208 ppm Count: 69 Average Difference: 1.404 +/- 3.996 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 66 Average Difference: 0.068 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 2.837 ppm Count: 67 Average Difference: 2.702 +/- 0.871 ppm DATA CS_STAT_INFO CA RMS: 3.343 ppm Count: 72 Average Difference: 2.812 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 2.811 ppm Count: 67 Average Difference: 2.535 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 69 Average Difference: -0.010 +/- 0.412 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.844 122.844 116.508 6.336 RESID 2 (Q): HA 5.175 5.175 4.905 0.270 RESID 2 (Q): C 173.044 173.044 173.387 -0.343 RESID 2 (Q): CA 52.349 52.349 55.209 -2.861 RESID 2 (Q): CB 27.798 27.798 32.061 -4.263 RESID 2 (Q): H 8.830 8.830 8.283 0.547 RESID 3 (I): N 115.593 115.593 114.608 0.985 RESID 3 (I): HA 4.062 4.062 4.418 -0.356 RESID 3 (I): C 169.741 169.741 173.673 -3.932 RESID 3 (I): CA 56.746 56.746 59.475 -2.729 RESID 3 (I): CB 38.972 38.972 40.844 -1.872 RESID 3 (I): H 8.271 8.271 8.317 -0.046 RESID 4 (F): N 118.748 118.748 117.885 0.863 RESID 4 (F): HA 5.522 5.522 5.196 0.326 RESID 4 (F): C 172.315 172.315 174.865 -2.550 RESID 4 (F): CA 52.589 52.589 56.406 -3.817 RESID 4 (F): CB 38.581 38.581 42.378 -3.797 RESID 4 (F): H 8.567 8.567 8.740 -0.173 RESID 5 (V): N 121.330 121.330 123.248 -1.918 RESID 5 (V): HA 4.650 4.650 4.752 -0.102 RESID 5 (V): C 172.057 172.057 174.742 -2.685 RESID 5 (V): CA 57.736 57.736 61.253 -3.517 RESID 5 (V): CB 31.447 31.447 34.020 -2.573 RESID 5 (V): H 9.265 9.265 9.037 0.228 RESID 6 (K): N 127.748 127.748 129.105 -1.357 RESID 6 (K): HA 5.198 5.198 5.226 -0.028 RESID 6 (K): C 174.397 174.397 176.373 -1.976 RESID 6 (K): CA 51.909 51.909 55.081 -3.172 RESID 6 (K): CB 31.628 31.628 35.322 -3.694 RESID 6 (K): H 8.877 8.877 9.305 -0.428 RESID 7 (T): N 115.238 115.238 115.087 0.151 RESID 7 (T): HA 4.834 4.834 5.315 -0.481 RESID 7 (T): C 174.188 174.188 176.440 -2.252 RESID 7 (T): CA 57.716 57.716 59.399 -1.683 RESID 7 (T): CB 67.853 67.853 71.605 -3.752 RESID 7 (T): H 8.665 8.665 8.449 0.216 RESID 8 (L): N 121.464 121.464 120.469 0.995 RESID 8 (L): HA 4.214 4.214 4.339 -0.125 RESID 8 (L): C 176.092 176.092 178.254 -2.162 RESID 8 (L): CA 54.818 54.818 56.861 -2.043 RESID 8 (L): CB 39.197 39.197 41.995 -2.798 RESID 8 (L): H 9.081 9.081 8.947 0.134 RESID 9 (T): N 105.883 105.883 109.827 -3.944 RESID 9 (T): HA 4.501 4.501 4.328 0.173 RESID 9 (T): C 170.883 170.883 175.874 -4.991 RESID 9 (T): CA 58.697 58.697 61.891 -3.194 RESID 9 (T): CB 66.378 66.378 69.743 -3.365 RESID 9 (T): H 7.576 7.576 7.792 -0.216 RESID 10 (G): N 109.808 109.808 111.016 -1.208 RESID 10 (G): C 171.238 171.238 173.641 -2.403 RESID 10 (G): CA 42.672 42.672 45.024 -2.352 RESID 10 (G): H 7.715 7.715 7.826 -0.111 RESID 11 (K): N 121.909 121.909 122.165 -0.256 RESID 11 (K): HA 4.260 4.260 4.369 -0.109 RESID 11 (K): C 173.006 173.006 175.489 -2.483 RESID 11 (K): CA 53.587 53.587 56.054 -2.467 RESID 11 (K): CB 30.713 30.713 33.423 -2.710 RESID 11 (K): H 7.203 7.203 7.514 -0.311 RESID 12 (T): N 120.562 120.562 122.492 -1.930 RESID 12 (T): HA 4.955 4.955 4.978 -0.023 RESID 12 (T): C 171.569 171.569 174.268 -2.699 RESID 12 (T): CA 59.745 59.745 62.177 -2.432 RESID 12 (T): CB 67.013 67.013 69.250 -2.237 RESID 12 (T): H 8.569 8.569 8.516 0.053 RESID 13 (I): N 127.751 127.751 128.632 -0.881 RESID 13 (I): HA 4.435 4.435 4.386 0.049 RESID 13 (I): C 172.459 172.459 175.537 -3.078 RESID 13 (I): CA 57.259 57.259 60.500 -3.241 RESID 13 (I): CB 38.142 38.142 38.481 -0.339 RESID 13 (I): H 9.486 9.486 9.155 0.331 RESID 14 (T): N 121.157 121.157 123.221 -2.064 RESID 14 (T): HA 4.881 4.881 5.117 -0.236 RESID 14 (T): C 170.924 170.924 173.847 -2.923 RESID 14 (T): CA 59.218 59.218 61.205 -1.987 RESID 14 (T): CB 66.959 66.959 69.939 -2.980 RESID 14 (T): H 8.677 8.677 8.481 0.196 RESID 15 (L): N 125.263 125.263 125.564 -0.301 RESID 15 (L): CA 50.091 50.091 52.888 -2.797 RESID 15 (L): CB 44.065 44.065 46.554 -2.489 RESID 15 (L): H 8.723 8.723 8.082 0.641 RESID 16 (E): N 123.157 123.157 121.905 1.252 RESID 16 (E): HA 4.829 4.829 4.620 0.209 RESID 16 (E): C 172.992 172.992 175.587 -2.595 RESID 16 (E): CA 52.148 52.148 55.445 -3.297 RESID 16 (E): CB 26.950 26.950 30.372 -3.422 RESID 16 (E): H 8.063 8.063 8.494 -0.431 RESID 17 (V): N 117.580 117.580 120.057 -2.477 RESID 17 (V): HA 4.607 4.607 4.469 0.138 RESID 17 (V): C 171.487 171.487 174.750 -3.263 RESID 17 (V): CA 55.770 55.770 59.276 -3.506 RESID 17 (V): CB 33.896 33.896 35.350 -1.454 RESID 17 (V): H 8.771 8.771 8.259 0.512 RESID 18 (E): N 119.693 119.693 121.557 -1.864 RESID 18 (E): CA 50.107 50.107 53.109 -3.002 RESID 18 (E): CB 27.851 27.851 29.117 -1.266 RESID 18 (E): H 8.666 8.666 9.284 -0.618 RESID 19 (P): HA 4.008 4.008 4.466 -0.458 RESID 19 (P): C 172.569 172.569 176.033 -3.464 RESID 19 (P): CA 62.659 62.659 64.261 -1.602 RESID 19 (P): CB 29.100 29.100 31.758 -2.658 RESID 20 (S): N 103.369 103.369 109.437 -6.068 RESID 20 (S): HA 4.276 4.276 4.531 -0.255 RESID 20 (S): C 171.991 171.991 174.677 -2.686 RESID 20 (S): CA 54.766 54.766 57.927 -3.161 RESID 20 (S): CB 60.697 60.697 63.085 -2.388 RESID 20 (S): H 6.980 6.980 7.926 -0.946 RESID 21 (D): N 123.727 123.727 125.681 -1.954 RESID 21 (D): HA 4.615 4.615 4.730 -0.115 RESID 21 (D): C 173.377 173.377 175.200 -1.823 RESID 21 (D): CA 52.928 52.928 54.161 -1.234 RESID 21 (D): CB 38.218 38.218 39.032 -0.814 RESID 21 (D): H 7.939 7.939 7.708 0.231 RESID 22 (T): N 108.327 108.327 110.895 -2.568 RESID 22 (T): HA 4.765 4.765 4.176 0.589 RESID 22 (T): C 173.864 173.864 176.300 -2.436 RESID 22 (T): CA 57.170 57.170 62.037 -4.867 RESID 22 (T): CB 68.745 68.745 70.314 -1.569 RESID 22 (T): H 7.838 7.838 7.543 0.295 RESID 23 (I): N 121.289 121.289 124.921 -3.632 RESID 23 (I): CA 59.605 59.605 65.273 -5.668 RESID 23 (I): CB 32.098 32.098 37.198 -5.100 RESID 23 (I): H 8.377 8.377 8.716 -0.339 RESID 24 (E): HA 3.778 3.778 3.987 -0.209 RESID 24 (E): C 176.287 176.287 178.997 -2.710 RESID 24 (E): CA 57.922 57.922 59.650 -1.728 RESID 24 (E): CB 25.951 25.951 29.444 -3.493 RESID 25 (N): N 121.354 121.354 117.834 3.520 RESID 25 (N): HA 4.294 4.294 4.532 -0.238 RESID 25 (N): C 175.381 175.381 177.535 -2.154 RESID 25 (N): CA 53.288 53.288 55.865 -2.577 RESID 25 (N): CB 35.772 35.772 38.893 -3.121 RESID 25 (N): H 7.934 7.934 8.485 -0.551 RESID 26 (A): N 123.210 123.210 122.678 0.532 RESID 26 (A): HA 3.814 3.814 3.997 -0.183 RESID 26 (A): C 176.419 176.419 179.339 -2.920 RESID 26 (A): CA 53.148 53.148 55.199 -2.051 RESID 26 (A): CB 13.219 13.219 18.433 -5.214 RESID 26 (A): H 8.082 8.082 8.255 -0.173 RESID 27 (K): N 116.593 116.593 118.001 -1.408 RESID 27 (K): HA 4.458 4.458 4.018 0.440 RESID 27 (K): C 177.725 177.725 178.612 -0.887 RESID 27 (K): CA 56.376 56.376 59.335 -2.959 RESID 27 (K): CB 31.107 31.107 32.290 -1.183 RESID 27 (K): H 8.435 8.435 7.923 0.512 RESID 28 (A): N 124.181 124.181 122.352 1.829 RESID 28 (A): HA 4.060 4.060 4.046 0.014 RESID 28 (A): C 177.553 177.553 179.234 -1.681 RESID 28 (A): CA 52.586 52.586 55.110 -2.524 RESID 28 (A): CB 14.926 14.926 18.376 -3.450 RESID 28 (A): H 7.994 7.994 7.533 0.461 RESID 29 (K): N 119.797 119.797 119.450 0.347 RESID 29 (K): HA 4.108 4.108 4.010 0.098 RESID 29 (K): C 177.518 177.518 179.202 -1.684 RESID 29 (K): CA 56.973 56.973 59.351 -2.378 RESID 29 (K): CB 30.513 30.513 32.468 -1.955 RESID 29 (K): H 7.772 7.772 7.437 0.335 RESID 30 (I): N 121.733 121.733 119.725 2.008 RESID 30 (I): C 175.418 175.418 177.136 -1.718 RESID 30 (I): CA 63.402 63.402 65.266 -1.864 RESID 30 (I): CB 34.176 34.176 38.075 -3.899 RESID 30 (I): H 8.116 8.116 7.872 0.244 RESID 31 (Q): N 123.502 123.502 121.459 2.043 RESID 31 (Q): HA 3.717 3.717 4.022 -0.305 RESID 31 (Q): C 176.105 176.105 178.099 -1.994 RESID 31 (Q): CA 57.280 57.280 59.198 -1.918 RESID 31 (Q): CB 24.923 24.923 28.411 -3.488 RESID 31 (Q): H 8.470 8.470 7.994 0.476 RESID 32 (D): N 119.845 119.845 117.818 2.027 RESID 32 (D): HA 4.240 4.240 4.452 -0.212 RESID 32 (D): C 174.580 174.580 177.286 -2.706 RESID 32 (D): CA 54.645 54.645 56.391 -1.746 RESID 32 (D): CB 38.278 38.278 40.795 -2.517 RESID 32 (D): H 7.968 7.968 7.881 0.087 RESID 33 (K): N 115.538 115.538 118.920 -3.382 RESID 33 (K): HA 4.221 4.221 4.286 -0.065 RESID 33 (K): C 175.061 175.061 178.176 -3.115 RESID 33 (K): CA 55.646 55.646 57.906 -2.260 RESID 33 (K): CB 31.375 31.375 33.840 -2.465 RESID 33 (K): H 7.317 7.317 7.474 -0.157 RESID 34 (E): N 114.381 114.381 115.970 -1.589 RESID 34 (E): HA 4.478 4.478 4.428 0.050 RESID 34 (E): C 175.201 175.201 177.406 -2.205 RESID 34 (E): CA 52.647 52.647 56.834 -4.187 RESID 34 (E): CB 30.534 30.534 31.106 -0.572 RESID 34 (E): H 8.641 8.641 8.448 0.193 RESID 35 (G): N 108.886 108.886 108.803 0.083 RESID 35 (G): C 170.752 170.752 174.296 -3.544 RESID 35 (G): CA 43.318 43.318 45.676 -2.358 RESID 35 (G): H 8.485 8.485 8.423 0.062 RESID 36 (I): N 117.194 117.194 122.021 -4.827 RESID 36 (I): H 7.001 7.001 7.519 -0.518 RESID 38 (P): C 175.477 175.477 176.354 -0.877 RESID 38 (P): CA 48.557 48.557 64.698 -16.141 RESID 38 (P): CB 30.070 30.070 31.456 -1.386 RESID 39 (D): N 113.577 113.577 115.114 -1.537 RESID 39 (D): HA 4.322 4.322 4.466 -0.144 RESID 39 (D): C 174.305 174.305 176.800 -2.495 RESID 39 (D): CA 53.112 53.112 55.956 -2.844 RESID 39 (D): CB 37.063 37.063 40.519 -3.456 RESID 39 (D): H 8.464 8.464 8.571 -0.107 RESID 40 (Q): N 116.928 116.928 116.505 0.423 RESID 40 (Q): HA 4.362 4.362 4.518 -0.156 RESID 40 (Q): C 172.581 172.581 174.391 -1.810 RESID 40 (Q): CA 52.949 52.949 55.146 -2.197 RESID 40 (Q): CB 27.400 27.400 30.080 -2.680 RESID 40 (Q): H 7.760 7.760 8.201 -0.441 RESID 41 (Q): N 118.031 118.031 118.795 -0.764 RESID 41 (Q): HA 4.126 4.126 4.385 -0.259 RESID 41 (Q): C 173.403 173.403 175.281 -1.878 RESID 41 (Q): CA 53.876 53.876 55.686 -1.810 RESID 41 (Q): CB 28.849 28.849 30.053 -1.204 RESID 41 (Q): H 7.408 7.408 7.229 0.179 RESID 42 (R): N 123.035 123.035 125.200 -2.165 RESID 42 (R): HA 4.394 4.394 4.648 -0.254 RESID 42 (R): C 171.201 171.201 173.981 -2.780 RESID 42 (R): CA 52.379 52.379 54.871 -2.492 RESID 42 (R): CB 28.878 28.878 33.254 -4.376 RESID 42 (R): H 8.457 8.457 8.434 0.023 RESID 43 (L): N 124.333 124.333 126.961 -2.628 RESID 43 (L): HA 5.251 5.251 5.095 0.156 RESID 43 (L): C 172.511 172.511 175.559 -3.048 RESID 43 (L): CA 50.339 50.339 53.953 -3.614 RESID 43 (L): CB 42.987 42.987 44.135 -1.148 RESID 43 (L): H 8.712 8.712 8.831 -0.119 RESID 44 (I): N 122.410 122.410 120.715 1.695 RESID 44 (I): HA 4.846 4.846 4.869 -0.023 RESID 44 (I): C 173.062 173.062 174.928 -1.866 RESID 44 (I): CA 56.299 56.299 60.648 -4.349 RESID 44 (I): CB 38.425 38.425 40.199 -1.774 RESID 44 (I): H 9.027 9.027 8.819 0.208 RESID 45 (F): N 125.022 125.022 129.755 -4.733 RESID 45 (F): HA 5.107 5.107 4.821 0.286 RESID 45 (F): C 171.853 171.853 175.178 -3.325 RESID 45 (F): CA 53.721 53.721 58.048 -4.327 RESID 45 (F): CB 40.913 40.913 41.291 -0.378 RESID 45 (F): H 8.760 8.760 8.205 0.555 RESID 46 (A): N 101.024 101.024 122.555 -21.531 RESID 46 (A): HA 3.629 3.629 3.648 -0.019 RESID 46 (A): C 174.575 174.575 177.999 -3.424 RESID 46 (A): CA 49.710 49.710 52.167 -2.457 RESID 46 (A): CB 13.728 13.728 16.615 -2.887 RESID 46 (A): H 8.924 8.924 8.257 0.667 RESID 47 (G): N 102.622 102.622 108.107 -5.485 RESID 47 (G): C 171.009 171.009 173.363 -2.354 RESID 47 (G): CA 42.643 42.643 45.669 -3.026 RESID 47 (G): H 8.091 8.091 8.628 -0.537 RESID 48 (K): N 121.881 121.881 116.013 5.868 RESID 48 (K): HA 4.516 4.516 4.566 -0.050 RESID 48 (K): C 171.863 171.863 174.641 -2.778 RESID 48 (K): CA 51.860 51.860 54.444 -2.584 RESID 48 (K): CB 31.726 31.726 34.273 -2.547 RESID 48 (K): H 7.889 7.889 7.438 0.451 RESID 49 (Q): N 122.956 122.956 122.228 0.728 RESID 49 (Q): HA 4.423 4.423 4.474 -0.051 RESID 49 (Q): C 172.842 172.842 175.725 -2.883 RESID 49 (Q): CA 53.182 53.182 55.448 -2.266 RESID 49 (Q): CB 26.317 26.317 29.712 -3.395 RESID 49 (Q): H 8.568 8.568 8.381 0.187 RESID 50 (L): N 125.688 125.688 127.414 -1.726 RESID 50 (L): HA 3.936 3.936 4.477 -0.541 RESID 50 (L): C 173.898 173.898 176.973 -3.075 RESID 50 (L): CA 51.622 51.622 54.073 -2.451 RESID 50 (L): CB 38.560 38.560 42.985 -4.425 RESID 50 (L): H 8.469 8.469 8.023 0.446 RESID 51 (E): N 123.295 123.295 120.524 2.771 RESID 51 (E): HA 4.390 4.390 4.603 -0.213 RESID 51 (E): C 172.755 172.755 175.891 -3.136 RESID 51 (E): CA 53.291 53.291 55.007 -1.716 RESID 51 (E): CB 29.077 29.077 32.565 -3.488 RESID 51 (E): H 8.300 8.300 8.465 -0.165 RESID 52 (D): N 120.648 120.648 122.367 -1.719 RESID 52 (D): HA 3.967 3.967 4.492 -0.525 RESID 52 (D): CA 53.788 53.788 55.027 -1.239 RESID 52 (D): CB 38.031 38.031 40.178 -2.147 RESID 52 (D): H 8.102 8.102 8.627 -0.525 RESID 53 (G): C 172.142 172.142 174.269 -2.127 RESID 53 (G): CA 42.457 42.457 44.995 -2.538 RESID 54 (R): N 119.409 119.409 122.892 -3.483 RESID 54 (R): HA 4.609 4.609 4.779 -0.170 RESID 54 (R): C 172.600 172.600 175.851 -3.251 RESID 54 (R): CA 51.728 51.728 53.825 -2.097 RESID 54 (R): CB 29.778 29.778 30.341 -0.563 RESID 54 (R): H 7.377 7.377 7.768 -0.391 RESID 55 (T): N 108.818 108.818 110.639 -1.821 RESID 55 (T): HA 5.100 5.100 4.696 0.404 RESID 55 (T): C 173.646 173.646 175.933 -2.287 RESID 55 (T): CA 57.137 57.137 59.694 -2.557 RESID 55 (T): CB 69.392 69.392 71.696 -2.304 RESID 55 (T): H 8.722 8.722 8.762 -0.040 RESID 56 (L): N 118.820 118.820 120.128 -1.308 RESID 56 (L): HA 4.003 4.003 4.012 -0.009 RESID 56 (L): C 178.116 178.116 178.689 -0.573 RESID 56 (L): CA 56.212 56.212 58.510 -2.298 RESID 56 (L): CB 37.117 37.117 41.610 -4.493 RESID 56 (L): H 8.274 8.274 8.993 -0.719 RESID 57 (S): N 113.308 113.308 112.803 0.505 RESID 57 (S): HA 4.156 4.156 4.163 -0.007 RESID 57 (S): C 175.496 175.496 176.151 -0.655 RESID 57 (S): CA 58.303 58.303 61.401 -3.098 RESID 57 (S): CB 59.833 59.833 62.668 -2.835 RESID 57 (S): H 8.460 8.460 8.001 0.459 RESID 58 (D): N 124.730 124.730 122.905 1.825 RESID 58 (D): HA 4.213 4.213 4.456 -0.243 RESID 58 (D): C 174.580 174.580 177.597 -3.017 RESID 58 (D): CA 54.680 54.680 56.444 -1.764 RESID 58 (D): CB 37.616 37.616 40.544 -2.928 RESID 58 (D): H 7.870 7.870 7.526 0.344 RESID 59 (Y): N 115.818 115.818 117.179 -1.361 RESID 59 (Y): HA 4.570 4.570 4.477 0.093 RESID 59 (Y): C 171.991 171.991 175.068 -3.077 RESID 59 (Y): CA 55.415 55.415 58.794 -3.379 RESID 59 (Y): CB 37.102 37.102 38.423 -1.321 RESID 59 (Y): H 7.201 7.201 7.802 -0.601 RESID 60 (N): N 115.567 115.567 115.367 0.200 RESID 60 (N): HA 4.272 4.272 4.359 -0.087 RESID 60 (N): C 171.465 171.465 175.277 -3.812 RESID 60 (N): CA 51.490 51.490 54.113 -2.623 RESID 60 (N): CB 34.479 34.479 37.280 -2.801 RESID 60 (N): H 8.111 8.111 7.331 0.780 RESID 61 (I): N 118.803 118.803 119.398 -0.595 RESID 61 (I): HA 3.238 3.238 3.528 -0.290 RESID 61 (I): C 171.644 171.644 175.576 -3.932 RESID 61 (I): CA 59.823 59.823 62.475 -2.652 RESID 61 (I): CB 34.075 34.075 38.213 -4.138 RESID 61 (I): H 7.054 7.054 7.967 -0.913 RESID 62 (Q): N 125.162 125.162 126.079 -0.917 RESID 62 (Q): HA 4.418 4.418 4.430 -0.012 RESID 62 (Q): C 172.617 172.617 175.976 -3.359 RESID 62 (Q): CA 50.846 50.846 55.238 -4.392 RESID 62 (Q): CB 29.645 29.645 29.901 -0.257 RESID 62 (Q): H 7.590 7.590 7.841 -0.251 RESID 63 (K): N 120.584 120.584 117.610 2.974 RESID 63 (K): HA 3.856 3.856 4.242 -0.386 RESID 63 (K): C 173.326 173.326 176.029 -2.703 RESID 63 (K): CA 55.335 55.335 57.820 -2.485 RESID 63 (K): CB 29.776 29.776 32.965 -3.189 RESID 63 (K): H 8.388 8.388 8.515 -0.127 RESID 64 (E): N 115.246 115.246 117.872 -2.626 RESID 64 (E): HA 3.246 3.246 4.721 -1.475 RESID 64 (E): C 172.458 172.458 175.888 -3.430 RESID 64 (E): CA 55.717 55.717 55.791 -0.074 RESID 64 (E): CB 23.352 23.352 30.795 -7.443 RESID 64 (E): H 9.263 9.263 8.003 1.260 RESID 65 (S): N 115.343 115.343 115.747 -0.404 RESID 65 (S): HA 4.530 4.530 4.455 0.075 RESID 65 (S): C 169.283 169.283 173.784 -4.501 RESID 65 (S): CA 58.417 58.417 59.865 -1.448 RESID 65 (S): CB 62.184 62.184 63.828 -1.644 RESID 65 (S): H 7.749 7.749 7.746 0.003 RESID 66 (T): N 117.280 117.280 117.079 0.201 RESID 66 (T): HA 5.187 5.187 5.083 0.104 RESID 66 (T): C 170.924 170.924 173.813 -2.889 RESID 66 (T): CA 59.839 59.839 62.171 -2.332 RESID 66 (T): CB 67.484 67.484 69.681 -2.197 RESID 66 (T): H 8.643 8.643 8.405 0.238 RESID 67 (L): N 128.021 128.021 127.283 0.738 RESID 67 (L): HA 5.001 5.001 4.667 0.334 RESID 67 (L): C 172.619 172.619 174.961 -2.342 RESID 67 (L): CA 51.194 51.194 53.919 -2.725 RESID 67 (L): CB 41.840 41.840 45.425 -3.586 RESID 67 (L): H 9.371 9.371 9.303 0.068 RESID 68 (H): N 118.799 118.799 119.428 -0.629 RESID 68 (H): HA 5.079 5.079 5.293 -0.214 RESID 68 (H): C 170.775 170.775 174.380 -3.605 RESID 68 (H): CA 53.123 53.123 55.198 -2.075 RESID 68 (H): CB 29.299 29.299 30.951 -1.652 RESID 68 (H): H 9.153 9.153 8.876 0.277 RESID 69 (L): N 123.850 123.850 128.002 -4.152 RESID 69 (L): HA 5.103 5.103 4.995 0.108 RESID 69 (L): C 172.631 172.631 174.941 -2.310 RESID 69 (L): CA 51.018 51.018 53.785 -2.767 RESID 69 (L): CB 41.605 41.605 42.638 -1.033 RESID 69 (L): H 8.228 8.228 9.139 -0.911 RESID 70 (V): N 126.798 126.798 128.259 -1.461 RESID 70 (V): CA 57.924 57.924 60.839 -2.915 RESID 70 (V): CB 32.129 32.129 34.929 -2.800 RESID 70 (V): H 9.104 9.104 9.255 -0.151 RESID 71 (L): N 123.291 123.291 123.845 -0.554 RESID 71 (L): HA 4.924 4.924 4.911 0.013 RESID 71 (L): C 175.094 175.094 176.439 -1.345 RESID 71 (L): CA 51.286 51.286 53.376 -2.090 RESID 71 (L): CB 40.046 40.046 42.514 -2.468 RESID 71 (L): H 8.092 8.092 8.324 -0.232 RESID 72 (R): N 123.645 123.645 126.244 -2.599 RESID 72 (R): HA 4.187 4.187 4.516 -0.329 RESID 72 (R): C 172.602 172.602 174.280 -1.678 RESID 72 (R): CA 52.984 52.984 55.559 -2.575 RESID 72 (R): CB 28.598 28.598 31.256 -2.658 RESID 72 (R): H 8.530 8.530 8.626 -0.096 RESID 73 (L): N 124.507 124.507 126.421 -1.914 RESID 73 (L): HA 4.298 4.298 4.517 -0.219 RESID 73 (L): C 174.677 174.677 175.058 -0.381 RESID 73 (L): CA 52.180 52.180 55.151 -2.971 RESID 73 (L): CB 39.729 39.729 43.921 -4.192 RESID 73 (L): H 8.293 8.293 8.515 -0.222 RESID 74 (R): N 121.922 121.922 122.926 -1.004 RESID 74 (R): HA 4.213 4.213 4.732 -0.519 RESID 74 (R): C 174.093 174.093 175.986 -1.893 RESID 74 (R): CA 53.793 53.793 55.635 -1.842 RESID 74 (R): CB 27.972 27.972 31.247 -3.275 RESID 74 (R): H 8.358 8.358 8.184 0.174 RESID 75 (G): N 111.019 111.019 110.656 0.363 RESID 75 (G): C 170.901 170.901 175.033 -4.132 RESID 75 (G): CA 42.518 42.518 45.077 -2.559 RESID 75 (G): H 8.413 8.413 8.713 -0.300 N HA C CA CB H RESID 3 (I): 0.985 -0.356 -3.932 -2.729 -1.872 -0.046 RESID 4 (F): 0.863 0.326 -2.550 -3.817 -3.797 -0.173 RESID 5 (V): -1.918 -0.102 -2.685 -3.517 -2.573 0.228 RESID 6 (K): -1.357 -0.028 -1.976 -3.172 -3.694 -0.428 RESID 7 (T): 0.151 -0.481 -2.252 -1.683 -3.752 0.216 RESID 8 (L): 0.995 -0.125 -2.162 -2.043 -2.798 0.134 RESID 9 (T): -3.944 0.173 -4.991 -3.194 -3.365 -0.216 RESID 10 (G): -1.208 ----- -2.403 -2.352 ----- -0.111 RESID 11 (K): -0.256 -0.109 -2.483 -2.467 -2.710 -0.311 RESID 12 (T): -1.930 -0.023 -2.699 -2.432 -2.237 0.053 RESID 13 (I): -0.881 0.049 -3.078 -3.241 -0.339 0.331 RESID 14 (T): -2.064 -0.236 -2.923 -1.987 -2.980 0.196 RESID 15 (L): -0.301 ----- ----- -2.797 -2.489 0.641 RESID 16 (E): 1.252 0.209 -2.595 -3.297 -3.422 -0.431 RESID 17 (V): -2.477 0.138 -3.263 -3.506 -1.454 0.512 RESID 18 (E): -1.864 ----- ----- -3.002 -1.266 -0.618 RESID 19 (P): ----- -0.458 -3.464 -1.602 -2.658 ----- RESID 20 (S): -6.068 -0.255 -2.686 -3.161 -2.388 -0.946 RESID 21 (D): -1.954 -0.115 -1.823 -1.234 -0.814 0.231 RESID 22 (T): -2.568 0.589 -2.436 -4.867 -1.569 0.295 RESID 23 (I): -3.632 ----- ----- -5.668 -5.100 -0.339 RESID 24 (E): ----- -0.209 -2.710 -1.728 -3.493 ----- RESID 25 (N): 3.520 -0.238 -2.154 -2.577 -3.121 -0.551 RESID 26 (A): 0.532 -0.183 -2.920 -2.051 -5.214 -0.173 RESID 27 (K): -1.408 0.440 -0.887 -2.959 -1.183 0.512 RESID 28 (A): 1.829 0.014 -1.681 -2.524 -3.450 0.461 RESID 29 (K): 0.347 0.098 -1.684 -2.378 -1.955 0.335 RESID 30 (I): 2.008 ----- -1.718 -1.864 -3.899 0.244 RESID 31 (Q): 2.043 -0.305 -1.994 -1.918 -3.488 0.476 RESID 32 (D): 2.027 -0.212 -2.706 -1.746 -2.517 0.087 RESID 33 (K): -3.382 -0.065 -3.115 -2.260 -2.465 -0.157 RESID 34 (E): -1.589 0.050 -2.205 -4.187 -0.572 0.193 RESID 35 (G): 0.083 ----- -3.544 -2.358 ----- 0.062 RESID 36 (I): -4.827 ----- ----- ----- ----- -0.518 RESID 38 (P): ----- ----- -0.877 -16.141 -1.386 ----- RESID 39 (D): -1.537 -0.144 -2.495 -2.844 -3.456 -0.107 RESID 40 (Q): 0.423 -0.156 -1.810 -2.197 -2.680 -0.441 RESID 41 (Q): -0.764 -0.259 -1.878 -1.810 -1.204 0.179 RESID 42 (R): -2.165 -0.254 -2.780 -2.492 -4.376 0.023 RESID 43 (L): -2.628 0.156 -3.048 -3.614 -1.148 -0.119 RESID 44 (I): 1.695 -0.023 -1.866 -4.349 -1.774 0.208 RESID 45 (F): -4.733 0.286 -3.325 -4.327 -0.378 0.555 RESID 46 (A): -21.531 -0.019 -3.424 -2.457 -2.887 0.667 RESID 47 (G): -5.485 ----- -2.354 -3.026 ----- -0.537 RESID 48 (K): 5.868 -0.050 -2.778 -2.584 -2.547 0.451 RESID 49 (Q): 0.728 -0.051 -2.883 -2.266 -3.395 0.187 RESID 50 (L): -1.726 -0.541 -3.075 -2.451 -4.425 0.446 RESID 51 (E): 2.771 -0.213 -3.136 -1.716 -3.488 -0.165 RESID 52 (D): -1.719 -0.525 ----- -1.239 -2.147 -0.525 RESID 53 (G): ----- ----- -2.127 -2.538 ----- ----- RESID 54 (R): -3.483 -0.170 -3.251 -2.097 -0.563 -0.391 RESID 55 (T): -1.821 0.404 -2.287 -2.557 -2.304 -0.040 RESID 56 (L): -1.308 -0.009 -0.573 -2.298 -4.493 -0.719 RESID 57 (S): 0.505 -0.007 -0.655 -3.098 -2.835 0.459 RESID 58 (D): 1.825 -0.243 -3.017 -1.764 -2.928 0.344 RESID 59 (Y): -1.361 0.093 -3.077 -3.379 -1.321 -0.601 RESID 60 (N): 0.200 -0.087 -3.812 -2.623 -2.801 0.780 RESID 61 (I): -0.595 -0.290 -3.932 -2.652 -4.138 -0.913 RESID 62 (Q): -0.917 -0.012 -3.359 -4.392 -0.257 -0.251 RESID 63 (K): 2.974 -0.386 -2.703 -2.485 -3.189 -0.127 RESID 64 (E): -2.626 -1.475 -3.430 -0.074 -7.443 1.260 RESID 65 (S): -0.404 0.075 -4.501 -1.448 -1.644 0.003 RESID 66 (T): 0.201 0.104 -2.889 -2.332 -2.197 0.238 RESID 67 (L): 0.738 0.334 -2.342 -2.725 -3.586 0.068 RESID 68 (H): -0.629 -0.214 -3.605 -2.075 -1.652 0.277 RESID 69 (L): -4.152 0.108 -2.310 -2.767 -1.033 -0.911 RESID 70 (V): -1.461 ----- ----- -2.915 -2.800 -0.151 RESID 71 (L): -0.554 0.013 -1.345 -2.090 -2.468 -0.232 RESID 72 (R): -2.599 -0.329 -1.678 -2.575 -2.658 -0.096 RESID 73 (L): -1.914 -0.219 -0.381 -2.971 -4.192 -0.222 RESID 74 (R): -1.004 -0.519 -1.893 -1.842 -3.275 0.174 RESID 75 (G): 0.363 ----- -4.132 -2.559 ----- -0.300 DATA CS_STAT_INFO N RMS: 3.546 ppm Count: 69 Average Difference: 1.007 +/- 3.425 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 66 Average Difference: 0.071 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.718 ppm Count: 67 Average Difference: 2.554 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 3.348 ppm Count: 72 Average Difference: 2.819 +/- 1.820 ppm DATA CS_STAT_INFO CB RMS: 2.988 ppm Count: 67 Average Difference: 2.686 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 69 Average Difference: -0.003 +/- 0.431 ppm