For BMRB entry 18302: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.460 0.156 RESID 2 (D): C 175.975 175.975 176.939 -0.964 RESID 2 (D): CA 54.666 54.666 55.100 -0.434 RESID 2 (D): CB 41.188 41.188 40.939 0.249 RESID 3 (Q): N 119.995 119.995 118.814 1.181 RESID 3 (Q): HA 4.383 4.383 4.335 0.048 RESID 3 (Q): C 175.927 175.927 175.569 0.358 RESID 3 (Q): CA 52.653 52.653 55.209 -2.556 RESID 3 (Q): CB 29.234 29.234 29.558 -0.324 RESID 3 (Q): H 8.414 8.414 7.932 0.482 RESID 4 (L): N 123.586 123.586 124.217 -0.631 RESID 4 (L): HA 4.670 4.670 4.328 0.342 RESID 4 (L): C 177.983 177.983 177.368 0.615 RESID 4 (L): CA 54.666 54.666 55.867 -1.201 RESID 4 (L): CB 43.532 43.532 42.915 0.617 RESID 4 (L): H 8.352 8.352 8.378 -0.026 RESID 5 (T): N 113.292 113.292 115.909 -2.617 RESID 5 (T): HA 4.470 4.470 4.360 0.110 RESID 5 (T): C 175.729 175.729 174.040 1.689 RESID 5 (T): CA 60.526 60.526 61.839 -1.313 RESID 5 (T): CB 71.541 71.541 70.139 1.402 RESID 5 (T): H 8.735 8.735 7.859 0.876 RESID 6 (E): N 120.507 120.507 122.469 -1.962 RESID 6 (E): HA 3.991 3.991 3.991 -0.000 RESID 6 (E): C 179.816 179.816 177.796 2.020 RESID 6 (E): CA 59.940 59.940 60.278 -0.338 RESID 6 (E): CB 29.234 29.234 29.711 -0.477 RESID 6 (E): H 9.060 9.060 8.889 0.171 RESID 7 (E): N 120.000 120.000 119.205 0.795 RESID 7 (E): HA 4.085 4.085 3.875 0.210 RESID 7 (E): C 179.588 179.588 178.560 1.028 RESID 7 (E): CA 59.940 59.940 59.793 0.147 RESID 7 (E): CB 28.833 28.833 28.896 -0.063 RESID 7 (E): H 8.770 8.770 8.739 0.031 RESID 8 (Q): N 120.798 120.798 119.227 1.571 RESID 8 (Q): HA 3.830 3.830 4.091 -0.261 RESID 8 (Q): C 178.179 178.179 178.676 -0.497 RESID 8 (Q): CA 58.320 58.320 59.048 -0.729 RESID 8 (Q): CB 29.233 29.233 28.101 1.132 RESID 8 (Q): H 7.755 7.755 8.345 -0.590 RESID 9 (I): N 119.028 119.028 116.663 2.365 RESID 9 (I): HA 3.600 3.600 3.955 -0.355 RESID 9 (I): C 178.147 178.147 177.900 0.247 RESID 9 (I): CA 66.620 66.620 64.965 1.655 RESID 9 (I): CB 37.652 37.652 37.348 0.304 RESID 9 (I): H 8.253 8.253 7.601 0.652 RESID 10 (A): N 120.587 120.587 122.588 -2.001 RESID 10 (A): HA 4.140 4.140 3.871 0.269 RESID 10 (A): C 181.279 181.279 179.364 1.915 RESID 10 (A): CA 55.252 55.252 55.194 0.058 RESID 10 (A): CB 17.500 17.500 18.162 -0.662 RESID 10 (A): H 8.051 8.051 8.220 -0.169 RESID 11 (E): N 120.436 120.436 120.651 -0.215 RESID 11 (E): HA 4.195 4.195 4.135 0.060 RESID 11 (E): C 180.542 180.542 178.525 2.017 RESID 11 (E): CA 59.354 59.354 59.296 0.058 RESID 11 (E): CB 29.234 29.234 29.603 -0.369 RESID 11 (E): H 7.795 7.795 8.592 -0.797 RESID 12 (F): N 120.654 120.654 120.940 -0.286 RESID 12 (F): HA 5.050 5.050 4.668 0.382 RESID 12 (F): C 179.155 179.155 177.684 1.471 RESID 12 (F): CA 58.760 58.760 60.441 -1.681 RESID 12 (F): CB 37.000 37.000 39.048 -2.048 RESID 12 (F): H 8.541 8.541 8.525 0.016 RESID 13 (K): N 123.600 123.600 119.967 3.633 RESID 13 (K): HA 3.993 3.993 3.229 0.764 RESID 13 (K): C 179.523 179.523 178.614 0.909 RESID 13 (K): CA 59.940 59.940 58.879 1.061 RESID 13 (K): CB 31.733 31.733 31.528 0.205 RESID 13 (K): H 9.279 9.279 7.627 1.652 RESID 14 (E): N 121.150 121.150 119.073 2.077 RESID 14 (E): HA 4.121 4.121 3.890 0.231 RESID 14 (E): C 179.859 179.859 178.794 1.065 RESID 14 (E): CA 59.354 59.354 59.365 -0.011 RESID 14 (E): CB 29.733 29.733 29.412 0.321 RESID 14 (E): H 8.036 8.036 8.146 -0.110 RESID 15 (A): N 122.010 122.010 121.681 0.329 RESID 15 (A): HA 4.349 4.349 3.877 0.472 RESID 15 (A): C 178.785 178.785 179.293 -0.508 RESID 15 (A): CA 55.252 55.252 54.963 0.289 RESID 15 (A): CB 18.000 18.000 18.420 -0.420 RESID 15 (A): H 8.034 8.034 8.035 -0.001 RESID 16 (F): N 119.032 119.032 118.795 0.237 RESID 16 (F): HA 3.300 3.300 3.885 -0.585 RESID 16 (F): C 178.534 178.534 177.104 1.430 RESID 16 (F): CA 62.000 62.000 59.942 2.058 RESID 16 (F): CB 40.000 40.000 38.753 1.247 RESID 16 (F): H 8.633 8.633 8.322 0.311 RESID 17 (S): N 113.786 113.786 114.258 -0.472 RESID 17 (S): HA 4.100 4.100 3.272 0.828 RESID 17 (S): C 174.639 174.639 175.870 -1.231 RESID 17 (S): CA 61.500 61.500 61.207 0.293 RESID 17 (S): CB 63.500 63.500 63.006 0.494 RESID 17 (S): H 8.215 8.215 7.951 0.264 RESID 18 (L): N 120.113 120.113 119.969 0.144 RESID 18 (L): HA 3.880 3.880 3.773 0.107 RESID 18 (L): C 177.151 177.151 178.616 -1.465 RESID 18 (L): CA 56.500 56.500 57.367 -0.867 RESID 18 (L): CB 41.500 41.500 41.599 -0.099 RESID 18 (L): H 7.417 7.417 7.295 0.122 RESID 19 (F): N 112.070 112.070 117.816 -5.746 RESID 19 (F): HA 4.400 4.400 4.159 0.241 RESID 19 (F): C 175.699 175.699 176.914 -1.215 RESID 19 (F): CA 58.400 58.400 59.789 -1.389 RESID 19 (F): CB 41.900 41.900 38.745 3.155 RESID 19 (F): H 7.043 7.043 7.465 -0.422 RESID 20 (D): N 116.223 116.223 119.356 -3.133 RESID 20 (D): HA 4.600 4.600 4.729 -0.129 RESID 20 (D): C 177.625 177.625 177.287 0.338 RESID 20 (D): CA 52.322 52.322 54.152 -1.830 RESID 20 (D): CB 39.430 39.430 39.451 -0.021 RESID 20 (D): H 7.484 7.484 7.825 -0.341 RESID 21 (K): N 124.544 124.544 122.910 1.634 RESID 21 (K): HA 4.000 4.000 3.942 0.058 RESID 21 (K): C 178.513 178.513 177.806 0.707 RESID 21 (K): CA 57.700 57.700 58.213 -0.513 RESID 21 (K): CB 34.200 34.200 31.949 2.251 RESID 21 (K): H 7.601 7.601 8.551 -0.950 RESID 22 (D): N 114.320 114.320 114.844 -0.524 RESID 22 (D): HA 4.634 4.634 4.454 0.180 RESID 22 (D): C 178.039 178.039 177.162 0.877 RESID 22 (D): CA 52.908 52.908 54.179 -1.271 RESID 22 (D): CB 40.016 40.016 39.741 0.275 RESID 22 (D): H 8.241 8.241 8.306 -0.065 RESID 23 (G): N 109.478 109.478 108.280 1.198 RESID 23 (G): C 175.427 175.427 175.231 0.196 RESID 23 (G): CA 47.048 47.048 46.002 1.046 RESID 23 (G): H 7.680 7.680 7.648 0.032 RESID 24 (D): N 121.007 121.007 119.611 1.396 RESID 24 (D): HA 4.500 4.500 4.604 -0.104 RESID 24 (D): C 177.660 177.660 177.638 0.022 RESID 24 (D): CA 54.080 54.080 53.204 0.876 RESID 24 (D): CB 40.602 40.602 41.432 -0.830 RESID 24 (D): H 8.523 8.523 8.591 -0.068 RESID 25 (G): N 112.961 112.961 109.706 3.255 RESID 25 (G): C 174.198 174.198 173.783 0.415 RESID 25 (G): CA 45.290 45.290 45.737 -0.447 RESID 25 (G): H 10.539 10.539 9.429 1.110 RESID 26 (T): N 112.593 112.593 111.190 1.403 RESID 26 (T): HA 5.560 5.560 4.714 0.846 RESID 26 (T): C 173.991 173.991 173.066 0.925 RESID 26 (T): CA 59.500 59.500 59.859 -0.359 RESID 26 (T): CB 73.299 73.299 72.393 0.906 RESID 26 (T): H 8.304 8.304 8.602 -0.298 RESID 27 (I): N 126.868 126.868 122.061 4.807 RESID 27 (I): HA 4.750 4.750 4.940 -0.190 RESID 27 (I): C 176.338 176.338 175.913 0.425 RESID 27 (I): CA 61.112 61.112 59.887 1.225 RESID 27 (I): CB 40.000 40.000 40.837 -0.836 RESID 27 (I): H 9.988 9.988 8.208 1.780 RESID 28 (T): N 116.237 116.237 119.855 -3.618 RESID 28 (T): HA 4.850 4.850 4.976 -0.126 RESID 28 (T): C 176.422 176.422 175.892 0.530 RESID 28 (T): CA 59.000 59.000 60.215 -1.215 RESID 28 (T): CB 72.713 72.713 72.093 0.620 RESID 28 (T): H 8.233 8.233 8.166 0.067 RESID 29 (T): N 114.660 114.660 117.540 -2.880 RESID 29 (T): HA 3.800 3.800 3.871 -0.071 RESID 29 (T): C 177.772 177.772 176.353 1.419 RESID 29 (T): CA 66.767 66.767 67.014 -0.248 RESID 29 (T): CB 68.611 68.611 68.586 0.025 RESID 29 (T): H 9.316 9.316 8.889 0.427 RESID 30 (K): N 121.300 121.300 121.820 -0.520 RESID 30 (K): HA 4.128 4.128 4.027 0.101 RESID 30 (K): C 180.194 180.194 178.789 1.405 RESID 30 (K): CA 59.354 59.354 60.030 -0.676 RESID 30 (K): CB 32.164 32.164 31.792 0.372 RESID 30 (K): H 7.900 7.900 8.529 -0.629 RESID 31 (E): N 122.184 122.184 119.677 2.507 RESID 31 (E): HA 4.000 4.000 4.014 -0.014 RESID 31 (E): C 178.964 178.964 178.815 0.149 RESID 31 (E): CA 59.940 59.940 59.411 0.528 RESID 31 (E): CB 29.820 29.820 29.408 0.412 RESID 31 (E): H 7.900 7.900 7.926 -0.026 RESID 32 (L): N 120.000 120.000 120.570 -0.570 RESID 32 (L): HA 4.150 4.150 4.182 -0.032 RESID 32 (L): C 179.190 179.190 178.790 0.400 RESID 32 (L): CA 58.182 58.182 57.990 0.192 RESID 32 (L): CB 42.360 42.360 41.613 0.747 RESID 32 (L): H 8.600 8.600 8.389 0.211 RESID 33 (G): N 105.412 105.412 106.042 -0.630 RESID 33 (G): C 175.371 175.371 175.961 -0.590 RESID 33 (G): CA 48.806 48.806 47.864 0.942 RESID 33 (G): H 8.730 8.730 8.792 -0.062 RESID 34 (T): N 118.762 118.762 119.317 -0.555 RESID 34 (T): HA 3.950 3.950 4.009 -0.059 RESID 34 (T): C 177.681 177.681 176.542 1.139 RESID 34 (T): CA 66.767 66.767 67.597 -0.830 RESID 34 (T): CB 69.197 69.197 68.489 0.708 RESID 34 (T): H 8.104 8.104 8.117 -0.013 RESID 35 (V): N 122.943 122.943 121.861 1.082 RESID 35 (V): HA 3.670 3.670 3.694 -0.024 RESID 35 (V): C 179.691 179.691 177.915 1.776 RESID 35 (V): CA 66.567 66.567 66.802 -0.235 RESID 35 (V): CB 31.833 31.833 31.422 0.411 RESID 35 (V): H 8.230 8.230 7.658 0.572 RESID 36 (M): N 118.074 118.074 118.417 -0.343 RESID 36 (M): HA 4.124 4.124 4.118 0.006 RESID 36 (M): C 179.518 179.518 178.392 1.126 RESID 36 (M): CA 58.400 58.400 59.614 -1.214 RESID 36 (M): CB 31.233 31.233 32.416 -1.183 RESID 36 (M): H 8.746 8.746 8.484 0.262 RESID 37 (R): N 118.931 118.931 120.466 -1.535 RESID 37 (R): HA 4.850 4.850 4.119 0.731 RESID 37 (R): C 181.608 181.608 179.481 2.127 RESID 37 (R): CA 59.354 59.354 59.482 -0.128 RESID 37 (R): CB 29.820 29.820 30.348 -0.528 RESID 37 (R): H 8.559 8.559 8.362 0.197 RESID 38 (S): N 119.164 119.164 116.274 2.890 RESID 38 (S): HA 4.445 4.445 4.246 0.199 RESID 38 (S): C 175.212 175.212 176.176 -0.964 RESID 38 (S): CA 61.698 61.698 61.337 0.361 RESID 38 (S): CB 62.733 62.733 62.949 -0.216 RESID 38 (S): H 8.075 8.075 8.332 -0.257 RESID 39 (L): N 120.667 120.667 119.488 1.179 RESID 39 (L): HA 4.230 4.230 4.286 -0.056 RESID 39 (L): C 177.740 177.740 177.264 0.476 RESID 39 (L): CA 54.303 54.303 55.522 -1.219 RESID 39 (L): CB 41.774 41.774 42.595 -0.821 RESID 39 (L): H 7.419 7.419 7.600 -0.181 RESID 40 (G): N 107.175 107.175 106.325 0.850 RESID 40 (G): C 174.723 174.723 174.232 0.491 RESID 40 (G): CA 45.500 45.500 44.875 0.625 RESID 40 (G): H 7.900 7.900 8.022 -0.122 RESID 41 (Q): N 117.918 117.918 118.961 -1.043 RESID 41 (Q): HA 4.130 4.130 4.527 -0.397 RESID 41 (Q): C 174.428 174.428 174.604 -0.176 RESID 41 (Q): CA 55.000 55.000 54.383 0.617 RESID 41 (Q): CB 29.820 29.820 31.007 -1.187 RESID 41 (Q): H 7.746 7.746 7.783 -0.037 RESID 42 (N): N 119.000 119.000 118.148 0.852 RESID 42 (N): HA 4.600 4.600 4.546 0.054 RESID 42 (N): H 8.250 8.250 8.644 -0.394 RESID 43 (P): HA 5.200 5.200 4.398 0.802 RESID 43 (P): C 177.909 177.909 177.008 0.901 RESID 43 (P): CA 62.284 62.284 62.739 -0.455 RESID 43 (P): CB 31.733 31.733 31.658 0.075 RESID 44 (T): N 113.390 113.390 116.376 -2.986 RESID 44 (T): HA 4.450 4.450 4.170 0.280 RESID 44 (T): C 175.483 175.483 175.282 0.201 RESID 44 (T): CA 60.526 60.526 62.251 -1.725 RESID 44 (T): CB 71.541 71.541 67.554 3.987 RESID 44 (T): H 8.982 8.982 7.995 0.987 RESID 45 (E): N 120.632 120.632 127.669 -7.037 RESID 45 (E): HA 3.950 3.950 3.928 0.022 RESID 45 (E): C 179.348 179.348 177.353 1.995 RESID 45 (E): CA 59.000 59.000 59.130 -0.130 RESID 45 (E): CB 29.733 29.733 29.531 0.202 RESID 45 (E): H 8.854 8.854 8.898 -0.044 RESID 46 (T): N 121.035 121.035 121.876 -0.841 RESID 46 (T): HA 4.121 4.121 4.508 -0.387 RESID 46 (T): C 175.463 175.463 176.745 -1.282 RESID 46 (T): CA 62.324 62.324 64.448 -2.124 RESID 46 (T): CB 70.088 70.088 68.315 1.773 RESID 46 (T): H 8.295 8.295 7.939 0.356 RESID 47 (G): N 111.232 111.232 108.681 2.551 RESID 47 (G): HA 3.937 3.937 4.049 -0.112 RESID 47 (G): C 174.998 174.998 177.053 -2.055 RESID 47 (G): CA 45.921 45.921 47.841 -1.920 RESID 47 (G): CB 29.820 29.820 29.333 0.487 RESID 47 (G): H 8.720 8.720 7.511 1.209 RESID 48 (A): N 124.417 124.417 121.209 3.208 RESID 48 (A): HA 4.282 4.282 4.006 0.276 RESID 48 (A): C 177.866 177.866 179.816 -1.950 RESID 48 (A): CA 53.825 53.825 55.418 -1.593 RESID 48 (A): CB 19.387 19.387 17.919 1.468 RESID 48 (A): H 8.365 8.365 7.482 0.883 RESID 49 (A): N 122.129 122.129 121.321 0.808 RESID 49 (A): HA 4.246 4.246 3.899 0.347 RESID 49 (A): C 178.647 178.647 180.239 -1.592 RESID 49 (A): CA 53.171 53.171 55.604 -2.433 RESID 49 (A): CB 16.149 16.149 18.546 -2.397 RESID 49 (A): H 8.318 8.318 7.794 0.524 RESID 50 (L): N 120.817 120.817 120.074 0.743 RESID 50 (L): HA 4.125 4.125 4.177 -0.052 RESID 50 (L): C 177.367 177.367 178.749 -1.382 RESID 50 (L): CA 55.726 55.726 57.366 -1.640 RESID 50 (L): CB 42.100 42.100 42.122 -0.022 RESID 50 (L): H 8.126 8.126 7.651 0.475 RESID 51 (S): N 116.273 116.273 114.828 1.445 RESID 51 (S): HA 4.057 4.057 4.112 -0.055 RESID 51 (S): C 175.939 175.939 176.701 -0.762 RESID 51 (S): CA 61.429 61.429 60.235 1.194 RESID 51 (S): CB 28.648 28.648 32.327 -3.679 RESID 51 (S): H 7.917 7.917 7.906 0.011 RESID 52 (W): N 123.132 123.132 120.976 2.156 RESID 52 (W): HA 4.597 4.597 4.027 0.570 RESID 52 (W): C 178.377 178.377 178.165 0.212 RESID 52 (W): CA 61.665 61.665 61.804 -0.139 RESID 52 (W): CB 29.388 29.388 29.030 0.358 RESID 52 (W): H 8.732 8.732 8.958 -0.226 RESID 53 (Q): N 117.115 117.115 116.628 0.487 RESID 53 (Q): HA 3.969 3.969 4.200 -0.231 RESID 53 (Q): C 177.779 177.779 176.908 0.871 RESID 53 (Q): CA 59.332 59.332 58.257 1.075 RESID 53 (Q): CB 28.150 28.150 28.052 0.098 RESID 53 (Q): H 8.480 8.480 7.825 0.655 RESID 54 (A): N 120.557 120.557 120.547 0.010 RESID 54 (A): HA 4.268 4.268 4.288 -0.020 RESID 54 (A): C 181.023 181.023 179.024 1.999 RESID 54 (A): CA 54.640 54.640 53.209 1.431 RESID 54 (A): CB 18.609 18.609 19.912 -1.303 RESID 54 (A): H 8.003 8.003 7.405 0.598 RESID 55 (A): N 122.442 122.442 117.405 5.037 RESID 55 (A): HA 4.117 4.117 4.075 0.042 RESID 55 (A): C 179.069 179.069 177.764 1.305 RESID 55 (A): CA 55.478 55.478 52.864 2.614 RESID 55 (A): CB 18.235 18.235 18.800 -0.565 RESID 55 (A): H 8.283 8.283 7.539 0.744 RESID 56 (I): N 119.035 119.035 119.678 -0.643 RESID 56 (I): HA 3.811 3.811 3.836 -0.025 RESID 56 (I): C 177.968 177.968 176.335 1.633 RESID 56 (I): CA 65.950 65.950 61.442 4.508 RESID 56 (I): CB 38.315 38.315 36.913 1.402 RESID 56 (I): H 8.682 8.682 7.724 0.958 RESID 57 (D): N 119.160 119.160 126.383 -7.223 RESID 57 (D): HA 4.400 4.400 4.357 0.043 RESID 57 (D): C 179.117 179.117 177.453 1.664 RESID 57 (D): CA 53.690 53.690 56.510 -2.820 RESID 57 (D): CB 40.640 40.640 40.962 -0.322 RESID 57 (D): H 8.393 8.393 8.672 -0.279 RESID 58 (A): N 122.077 122.077 120.757 1.320 RESID 58 (A): HA 4.500 4.500 4.244 0.256 RESID 58 (A): C 180.605 180.605 178.625 1.980 RESID 58 (A): CA 54.968 54.968 52.543 2.425 RESID 58 (A): CB 18.534 18.534 18.982 -0.448 RESID 58 (A): H 8.153 8.153 8.189 -0.036 RESID 59 (A): N 123.120 123.120 120.325 2.795 RESID 59 (A): HA 4.046 4.046 3.861 0.185 RESID 59 (A): C 180.385 180.385 177.606 2.779 RESID 59 (A): CA 54.929 54.929 52.425 2.504 RESID 59 (A): H 8.807 8.807 8.130 0.677 RESID 60 (R): N 119.705 119.705 120.396 -0.691 RESID 60 (R): HA 3.988 3.988 4.265 -0.277 RESID 60 (R): C 179.348 179.348 176.744 2.604 RESID 60 (R): CA 59.608 59.608 55.263 4.345 RESID 60 (R): CB 30.295 30.295 30.105 0.190 RESID 60 (R): H 8.674 8.674 8.303 0.371 RESID 61 (Q): N 119.132 119.132 117.123 2.009 RESID 61 (Q): HA 4.096 4.096 4.064 0.032 RESID 61 (Q): C 177.615 177.615 174.145 3.470 RESID 61 (Q): CA 58.230 58.230 56.170 2.060 RESID 61 (Q): H 8.053 8.053 8.481 -0.428 RESID 62 (A): N 120.910 120.910 117.802 3.108 RESID 62 (A): HA 4.177 4.177 5.073 -0.896 RESID 62 (A): C 179.311 179.311 175.868 3.443 RESID 62 (A): CA 53.947 53.947 49.097 4.850 RESID 62 (A): CB 18.536 18.536 22.502 -3.966 RESID 62 (A): H 7.920 7.920 7.218 0.702 RESID 63 (K): N 117.863 117.863 122.353 -4.490 RESID 63 (K): HA 4.156 4.156 4.972 -0.816 RESID 63 (K): C 178.324 178.324 176.063 2.261 RESID 63 (K): CA 57.887 57.887 53.164 4.723 RESID 63 (K): CB 31.780 31.780 32.478 -0.699 RESID 63 (K): H 7.680 7.680 8.517 -0.837 RESID 64 (L): N 119.697 119.697 128.556 -8.859 RESID 64 (L): HA 4.193 4.193 4.182 0.011 RESID 64 (L): C 178.459 178.459 178.397 0.062 RESID 64 (L): CA 56.443 56.443 54.233 2.210 RESID 64 (L): CB 42.161 42.161 43.201 -1.040 RESID 64 (L): H 7.895 7.895 7.888 0.007 RESID 65 (M): N 117.184 117.184 118.086 -0.902 RESID 65 (M): HA 4.472 4.472 4.252 0.220 RESID 65 (M): C 177.053 177.053 176.183 0.870 RESID 65 (M): CA 55.889 55.889 60.724 -4.835 RESID 65 (M): CB 33.010 33.010 29.443 3.567 RESID 65 (M): H 7.958 7.958 8.020 -0.062 RESID 66 (G): HA 3.850 3.850 4.082 -0.232 RESID 66 (G): C 174.137 174.137 176.102 -1.965 RESID 66 (G): CA 45.590 45.590 47.986 -2.396 RESID 66 (G): CB 30.833 30.833 31.136 -0.303 RESID 67 (S): N 115.622 115.622 113.926 1.696 RESID 67 (S): HA 4.472 4.472 4.119 0.353 RESID 67 (S): C 173.300 173.300 176.895 -3.595 RESID 67 (S): CA 58.182 58.182 61.390 -3.208 RESID 67 (S): CB 64.389 64.389 62.637 1.752 RESID 67 (S): H 8.127 8.127 8.287 -0.160 RESID 68 (A): N 131.351 131.351 123.212 8.139 RESID 68 (A): HA 4.200 4.200 3.962 0.238 RESID 68 (A): C 176.792 176.792 177.449 -0.657 RESID 68 (A): CA 54.116 54.116 55.419 -1.302 RESID 68 (A): CB 20.248 20.248 19.429 0.819 RESID 68 (A): H 7.984 7.984 7.638 0.346 RESID 69 (L): N 119.986 119.986 118.405 1.581 RESID 69 (L): HA 3.350 3.350 4.166 -0.816 RESID 69 (L): C 178.468 178.468 177.886 0.582 RESID 69 (L): CA 57.919 57.919 57.358 0.561 RESID 69 (L): CB 41.000 41.000 41.715 -0.715 RESID 69 (L): H 9.062 9.062 7.851 1.211 RESID 70 (T): N 114.834 114.834 114.645 0.189 RESID 70 (T): HA 4.100 4.100 4.107 -0.008 RESID 70 (T): C 176.391 176.391 176.775 -0.384 RESID 70 (T): CA 61.833 61.833 65.507 -3.674 RESID 70 (T): CB 68.267 68.267 69.179 -0.912 RESID 70 (T): H 7.710 7.710 7.767 -0.057 RESID 71 (M): N 120.233 120.233 121.198 -0.965 RESID 71 (M): HA 3.850 3.850 4.047 -0.197 RESID 71 (M): C 178.145 178.145 177.224 0.921 RESID 71 (M): CA 58.768 58.768 58.579 0.189 RESID 71 (M): CB 31.233 31.233 32.136 -0.903 RESID 71 (M): H 7.034 7.034 8.403 -1.369 RESID 72 (M): N 118.621 118.621 113.709 4.912 RESID 72 (M): HA 3.800 3.800 4.467 -0.667 RESID 72 (M): C 178.930 178.930 176.738 2.192 RESID 72 (M): CA 56.500 56.500 56.994 -0.494 RESID 72 (M): CB 32.733 32.733 33.064 -0.331 RESID 72 (M): H 7.839 7.839 7.498 0.341 RESID 73 (A): N 120.567 120.567 121.758 -1.191 RESID 73 (A): HA 4.135 4.135 4.370 -0.235 RESID 73 (A): C 179.332 179.332 178.401 0.931 RESID 73 (A): CA 54.080 54.080 52.124 1.956 RESID 73 (A): CB 18.453 18.453 19.087 -0.634 RESID 73 (A): H 8.240 8.240 8.091 0.149 RESID 74 (R): N 116.784 116.784 118.871 -2.087 RESID 74 (R): HA 4.137 4.137 4.030 0.107 RESID 74 (R): C 177.511 177.511 177.087 0.424 RESID 74 (R): CA 57.596 57.596 58.402 -0.806 RESID 74 (R): CB 30.406 30.406 30.482 -0.076 RESID 74 (R): H 7.382 7.382 8.081 -0.699 RESID 75 (K): N 118.548 118.548 116.747 1.801 RESID 75 (K): HA 4.306 4.306 4.360 -0.054 RESID 75 (K): C 176.937 176.937 175.301 1.636 RESID 75 (K): CA 55.000 55.000 55.256 -0.256 RESID 75 (K): CB 32.750 32.750 34.776 -2.026 RESID 75 (K): H 7.732 7.732 7.888 -0.156 RESID 76 (M): N 120.367 120.367 120.719 -0.352 RESID 76 (M): HA 4.443 4.443 4.198 0.245 RESID 76 (M): C 175.539 175.539 175.167 0.372 RESID 76 (M): CA 55.500 55.500 55.502 -0.002 RESID 76 (M): CB 32.733 32.733 31.320 1.413 RESID 76 (M): H 7.863 7.863 8.457 -0.594 N HA C CA CB H RESID 3 (Q): 1.181 0.048 0.358 -2.556 -0.324 0.482 RESID 4 (L): -0.631 0.342 0.615 -1.201 0.617 -0.026 RESID 5 (T): -2.617 0.110 1.689 -1.313 1.402 0.876 RESID 6 (E): -1.962 -0.000 2.020 -0.338 -0.477 0.171 RESID 7 (E): 0.795 0.210 1.028 0.147 -0.063 0.031 RESID 8 (Q): 1.571 -0.261 -0.497 -0.729 1.132 -0.590 RESID 9 (I): 2.365 -0.355 0.247 1.655 0.304 0.652 RESID 10 (A): -2.001 0.269 1.915 0.058 -0.662 -0.169 RESID 11 (E): -0.215 0.060 2.017 0.058 -0.369 -0.797 RESID 12 (F): -0.286 0.382 1.471 -1.681 -2.048 0.016 RESID 13 (K): 3.633 0.764 0.909 1.061 0.205 1.652 RESID 14 (E): 2.077 0.231 1.065 -0.011 0.321 -0.110 RESID 15 (A): 0.329 0.472 -0.508 0.289 -0.420 -0.001 RESID 16 (F): 0.237 -0.585 1.430 2.058 1.247 0.311 RESID 17 (S): -0.472 0.828 -1.231 0.293 0.494 0.264 RESID 18 (L): 0.144 0.107 -1.465 -0.867 -0.099 0.122 RESID 19 (F): -5.746 0.241 -1.215 -1.389 3.155 -0.422 RESID 20 (D): -3.133 -0.129 0.338 -1.830 -0.021 -0.341 RESID 21 (K): 1.634 0.058 0.707 -0.513 2.251 -0.950 RESID 22 (D): -0.524 0.180 0.877 -1.271 0.275 -0.065 RESID 23 (G): 1.198 ----- 0.196 1.046 ----- 0.032 RESID 24 (D): 1.396 -0.104 0.022 0.876 -0.830 -0.068 RESID 25 (G): 3.255 ----- 0.415 -0.447 ----- 1.110 RESID 26 (T): 1.403 0.846 0.925 -0.359 0.906 -0.298 RESID 27 (I): 4.807 -0.190 0.425 1.225 -0.836 1.780 RESID 28 (T): -3.618 -0.126 0.530 -1.215 0.620 0.067 RESID 29 (T): -2.880 -0.071 1.419 -0.248 0.025 0.427 RESID 30 (K): -0.520 0.101 1.405 -0.676 0.372 -0.629 RESID 31 (E): 2.507 -0.014 0.149 0.528 0.412 -0.026 RESID 32 (L): -0.570 -0.032 0.400 0.192 0.747 0.211 RESID 33 (G): -0.630 ----- -0.590 0.942 ----- -0.062 RESID 34 (T): -0.555 -0.059 1.139 -0.830 0.708 -0.013 RESID 35 (V): 1.082 -0.024 1.776 -0.235 0.411 0.572 RESID 36 (M): -0.343 0.006 1.126 -1.214 -1.183 0.262 RESID 37 (R): -1.535 0.731 2.127 -0.128 -0.528 0.197 RESID 38 (S): 2.890 0.199 -0.964 0.361 -0.216 -0.257 RESID 39 (L): 1.179 -0.056 0.476 -1.219 -0.821 -0.181 RESID 40 (G): 0.850 ----- 0.491 0.625 ----- -0.122 RESID 41 (Q): -1.043 -0.397 -0.176 0.617 -1.187 -0.037 RESID 42 (N): 0.852 0.054 ----- ----- ----- -0.394 RESID 43 (P): ----- 0.802 0.901 -0.455 0.075 ----- RESID 44 (T): -2.986 0.280 0.201 -1.725 3.987 0.987 RESID 45 (E): -7.037 0.022 1.995 -0.130 0.202 -0.044 RESID 46 (T): -0.841 -0.387 -1.282 -2.124 1.773 0.356 RESID 47 (G): 2.551 -0.112 -2.055 -1.920 0.487 1.209 RESID 48 (A): 3.208 0.276 -1.950 -1.593 1.468 0.883 RESID 49 (A): 0.808 0.347 -1.592 -2.433 -2.397 0.524 RESID 50 (L): 0.743 -0.052 -1.382 -1.640 -0.022 0.475 RESID 51 (S): 1.445 -0.055 -0.762 1.194 -3.679 0.011 RESID 52 (W): 2.156 0.570 0.212 -0.139 0.358 -0.226 RESID 53 (Q): 0.487 -0.231 0.871 1.075 0.098 0.655 RESID 54 (A): 0.010 -0.020 1.999 1.431 -1.303 0.598 RESID 55 (A): 5.037 0.042 1.305 2.614 -0.565 0.744 RESID 56 (I): -0.643 -0.025 1.633 4.508 1.402 0.958 RESID 57 (D): -7.223 0.043 1.664 -2.820 -0.322 -0.279 RESID 58 (A): 1.320 0.256 1.980 2.425 -0.448 -0.036 RESID 59 (A): 2.795 0.185 2.779 2.504 ----- 0.677 RESID 60 (R): -0.691 -0.277 2.604 4.345 0.190 0.371 RESID 61 (Q): 2.009 0.032 3.470 2.060 ----- -0.428 RESID 62 (A): 3.108 -0.896 3.443 4.850 -3.966 0.702 RESID 63 (K): -4.490 -0.816 2.261 4.723 -0.699 -0.837 RESID 64 (L): -8.859 0.011 0.062 2.210 -1.040 0.007 RESID 65 (M): -0.902 0.220 0.870 -4.835 3.567 -0.062 RESID 66 (G): ----- -0.232 -1.965 -2.396 -0.303 ----- RESID 67 (S): 1.696 0.353 -3.595 -3.208 1.752 -0.160 RESID 68 (A): 8.139 0.238 -0.657 -1.302 0.819 0.346 RESID 69 (L): 1.581 -0.816 0.582 0.561 -0.715 1.211 RESID 70 (T): 0.189 -0.008 -0.384 -3.674 -0.912 -0.057 RESID 71 (M): -0.965 -0.197 0.921 0.189 -0.903 -1.369 RESID 72 (M): 4.912 -0.667 2.192 -0.494 -0.331 0.341 RESID 73 (A): -1.191 -0.235 0.931 1.956 -0.634 0.149 RESID 74 (R): -2.087 0.107 0.424 -0.806 -0.076 -0.699 RESID 75 (K): 1.801 -0.054 1.636 -0.256 -2.026 -0.156 RESID 76 (M): -0.352 0.245 0.372 -0.002 1.413 -0.594 DATA CS_STAT_INFO N RMS: 3.580 ppm Count: 93 Average Difference: -0.037 +/- 3.600 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 104 Average Difference: -0.074 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.358 ppm Count: 96 Average Difference: -0.515 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.737 ppm Count: 97 Average Difference: 0.000 +/- 1.746 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 86 Average Difference: -0.072 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 93 Average Difference: -0.161 +/- 0.592 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.350 0.266 RESID 2 (D): C 175.975 175.975 175.655 0.320 RESID 2 (D): CA 54.666 54.666 55.909 -1.243 RESID 2 (D): CB 41.188 41.188 40.463 0.725 RESID 3 (Q): N 119.995 119.995 120.853 -0.858 RESID 3 (Q): HA 4.383 4.383 4.460 -0.077 RESID 3 (Q): C 175.927 175.927 175.746 0.181 RESID 3 (Q): CA 52.653 52.653 55.504 -2.851 RESID 3 (Q): CB 29.234 29.234 29.075 0.159 RESID 3 (Q): H 8.414 8.414 8.369 0.045 RESID 4 (L): N 123.586 123.586 123.576 0.010 RESID 4 (L): HA 4.670 4.670 4.023 0.647 RESID 4 (L): C 177.983 177.983 175.136 2.847 RESID 4 (L): CA 54.666 54.666 56.312 -1.646 RESID 4 (L): CB 43.532 43.532 42.299 1.233 RESID 4 (L): H 8.352 8.352 8.427 -0.075 RESID 5 (T): N 113.292 113.292 110.558 2.734 RESID 5 (T): HA 4.470 4.470 4.495 -0.025 RESID 5 (T): C 175.729 175.729 174.311 1.418 RESID 5 (T): CA 60.526 60.526 61.500 -0.974 RESID 5 (T): CB 71.541 71.541 70.150 1.391 RESID 5 (T): H 8.735 8.735 7.982 0.753 RESID 6 (E): N 120.507 120.507 122.311 -1.804 RESID 6 (E): HA 3.991 3.991 3.966 0.025 RESID 6 (E): C 179.816 179.816 178.122 1.694 RESID 6 (E): CA 59.940 59.940 60.563 -0.623 RESID 6 (E): CB 29.234 29.234 29.643 -0.409 RESID 6 (E): H 9.060 9.060 8.743 0.317 RESID 7 (E): N 120.000 120.000 118.403 1.597 RESID 7 (E): HA 4.085 4.085 3.978 0.107 RESID 7 (E): C 179.588 179.588 178.827 0.761 RESID 7 (E): CA 59.940 59.940 59.640 0.300 RESID 7 (E): CB 28.833 28.833 28.596 0.237 RESID 7 (E): H 8.770 8.770 8.729 0.041 RESID 8 (Q): N 120.798 120.798 118.548 2.250 RESID 8 (Q): HA 3.830 3.830 4.117 -0.287 RESID 8 (Q): C 178.179 178.179 178.956 -0.777 RESID 8 (Q): CA 58.320 58.320 58.916 -0.596 RESID 8 (Q): CB 29.233 29.233 28.227 1.006 RESID 8 (Q): H 7.755 7.755 8.379 -0.624 RESID 9 (I): N 119.028 119.028 116.413 2.615 RESID 9 (I): HA 3.600 3.600 3.860 -0.260 RESID 9 (I): C 178.147 178.147 178.152 -0.005 RESID 9 (I): CA 66.620 66.620 65.091 1.529 RESID 9 (I): CB 37.652 37.652 37.087 0.566 RESID 9 (I): H 8.253 8.253 7.455 0.798 RESID 10 (A): N 120.587 120.587 122.589 -2.002 RESID 10 (A): HA 4.140 4.140 3.883 0.257 RESID 10 (A): C 181.279 181.279 179.422 1.857 RESID 10 (A): CA 55.252 55.252 55.201 0.051 RESID 10 (A): CB 17.500 17.500 17.834 -0.334 RESID 10 (A): H 8.051 8.051 7.995 0.056 RESID 11 (E): N 120.436 120.436 120.063 0.373 RESID 11 (E): HA 4.195 4.195 4.012 0.183 RESID 11 (E): C 180.542 180.542 178.584 1.958 RESID 11 (E): CA 59.354 59.354 59.435 -0.082 RESID 11 (E): CB 29.234 29.234 29.793 -0.559 RESID 11 (E): H 7.795 7.795 8.467 -0.672 RESID 12 (F): N 120.654 120.654 120.595 0.059 RESID 12 (F): HA 5.050 5.050 4.461 0.589 RESID 12 (F): C 179.155 179.155 177.360 1.795 RESID 12 (F): CA 58.760 58.760 60.408 -1.648 RESID 12 (F): CB 37.000 37.000 38.904 -1.904 RESID 12 (F): H 8.541 8.541 8.525 0.016 RESID 13 (K): N 123.600 123.600 119.885 3.715 RESID 13 (K): HA 3.993 3.993 2.974 1.019 RESID 13 (K): C 179.523 179.523 178.575 0.948 RESID 13 (K): CA 59.940 59.940 58.986 0.954 RESID 13 (K): CB 31.733 31.733 31.626 0.107 RESID 13 (K): H 9.279 9.279 7.443 1.836 RESID 14 (E): N 121.150 121.150 118.654 2.496 RESID 14 (E): HA 4.121 4.121 3.892 0.229 RESID 14 (E): C 179.859 179.859 178.749 1.110 RESID 14 (E): CA 59.354 59.354 59.066 0.288 RESID 14 (E): CB 29.733 29.733 29.199 0.534 RESID 14 (E): H 8.036 8.036 8.092 -0.056 RESID 15 (A): N 122.010 122.010 121.812 0.198 RESID 15 (A): HA 4.349 4.349 3.810 0.539 RESID 15 (A): C 178.785 178.785 179.368 -0.583 RESID 15 (A): CA 55.252 55.252 54.861 0.390 RESID 15 (A): CB 18.000 18.000 18.282 -0.282 RESID 15 (A): H 8.034 8.034 8.059 -0.025 RESID 16 (F): N 119.032 119.032 118.677 0.355 RESID 16 (F): HA 3.300 3.300 3.882 -0.582 RESID 16 (F): C 178.534 178.534 176.949 1.585 RESID 16 (F): CA 62.000 62.000 59.504 2.496 RESID 16 (F): CB 40.000 40.000 38.399 1.601 RESID 16 (F): H 8.633 8.633 8.200 0.433 RESID 17 (S): N 113.786 113.786 114.820 -1.034 RESID 17 (S): HA 4.100 4.100 3.084 1.016 RESID 17 (S): C 174.639 174.639 175.895 -1.256 RESID 17 (S): CA 61.500 61.500 61.043 0.457 RESID 17 (S): CB 63.500 63.500 62.828 0.672 RESID 17 (S): H 8.215 8.215 7.559 0.656 RESID 18 (L): N 120.113 120.113 119.992 0.121 RESID 18 (L): HA 3.880 3.880 3.793 0.087 RESID 18 (L): C 177.151 177.151 178.417 -1.266 RESID 18 (L): CA 56.500 56.500 56.952 -0.452 RESID 18 (L): CB 41.500 41.500 41.731 -0.231 RESID 18 (L): H 7.417 7.417 7.109 0.308 RESID 19 (F): N 112.070 112.070 115.961 -3.891 RESID 19 (F): HA 4.400 4.400 4.195 0.205 RESID 19 (F): C 175.699 175.699 176.607 -0.908 RESID 19 (F): CA 58.400 58.400 59.213 -0.813 RESID 19 (F): CB 41.900 41.900 38.991 2.909 RESID 19 (F): H 7.043 7.043 7.127 -0.084 RESID 20 (D): N 116.223 116.223 119.553 -3.330 RESID 20 (D): HA 4.600 4.600 4.709 -0.109 RESID 20 (D): C 177.625 177.625 177.398 0.227 RESID 20 (D): CA 52.322 52.322 54.544 -2.222 RESID 20 (D): CB 39.430 39.430 39.864 -0.434 RESID 20 (D): H 7.484 7.484 7.922 -0.438 RESID 21 (K): N 124.544 124.544 123.631 0.913 RESID 21 (K): HA 4.000 4.000 3.967 0.033 RESID 21 (K): C 178.513 178.513 177.741 0.772 RESID 21 (K): CA 57.700 57.700 58.377 -0.677 RESID 21 (K): CB 34.200 34.200 32.132 2.068 RESID 21 (K): H 7.601 7.601 8.440 -0.839 RESID 22 (D): N 114.320 114.320 114.667 -0.347 RESID 22 (D): HA 4.634 4.634 4.474 0.160 RESID 22 (D): C 178.039 178.039 177.242 0.797 RESID 22 (D): CA 52.908 52.908 54.060 -1.152 RESID 22 (D): CB 40.016 40.016 39.880 0.136 RESID 22 (D): H 8.241 8.241 8.344 -0.103 RESID 23 (G): N 109.478 109.478 108.881 0.597 RESID 23 (G): C 175.427 175.427 175.030 0.397 RESID 23 (G): CA 47.048 47.048 46.026 1.022 RESID 23 (G): H 7.680 7.680 7.724 -0.044 RESID 24 (D): N 121.007 121.007 120.131 0.876 RESID 24 (D): HA 4.500 4.500 4.582 -0.082 RESID 24 (D): C 177.660 177.660 177.749 -0.089 RESID 24 (D): CA 54.080 54.080 53.130 0.950 RESID 24 (D): CB 40.602 40.602 41.278 -0.676 RESID 24 (D): H 8.523 8.523 8.242 0.281 RESID 25 (G): N 112.961 112.961 109.990 2.971 RESID 25 (G): C 174.198 174.198 173.648 0.550 RESID 25 (G): CA 45.290 45.290 45.550 -0.260 RESID 25 (G): H 10.539 10.539 9.532 1.007 RESID 26 (T): N 112.593 112.593 110.890 1.703 RESID 26 (T): HA 5.560 5.560 5.042 0.518 RESID 26 (T): C 173.991 173.991 173.053 0.938 RESID 26 (T): CA 59.500 59.500 60.067 -0.567 RESID 26 (T): CB 73.299 73.299 72.476 0.823 RESID 26 (T): H 8.304 8.304 8.043 0.261 RESID 27 (I): N 126.868 126.868 122.135 4.733 RESID 27 (I): HA 4.750 4.750 5.053 -0.303 RESID 27 (I): C 176.338 176.338 175.807 0.531 RESID 27 (I): CA 61.112 61.112 59.985 1.127 RESID 27 (I): CB 40.000 40.000 41.018 -1.018 RESID 27 (I): H 9.988 9.988 8.234 1.754 RESID 28 (T): N 116.237 116.237 121.356 -5.119 RESID 28 (T): HA 4.850 4.850 5.012 -0.162 RESID 28 (T): C 176.422 176.422 176.230 0.192 RESID 28 (T): CA 59.000 59.000 60.542 -1.542 RESID 28 (T): CB 72.713 72.713 71.445 1.268 RESID 28 (T): H 8.233 8.233 8.615 -0.382 RESID 29 (T): N 114.660 114.660 117.359 -2.699 RESID 29 (T): HA 3.800 3.800 3.960 -0.160 RESID 29 (T): C 177.772 177.772 176.218 1.554 RESID 29 (T): CA 66.767 66.767 66.529 0.238 RESID 29 (T): CB 68.611 68.611 68.568 0.043 RESID 29 (T): H 9.316 9.316 8.968 0.348 RESID 30 (K): N 121.300 121.300 122.388 -1.088 RESID 30 (K): HA 4.128 4.128 3.990 0.138 RESID 30 (K): C 180.194 180.194 178.670 1.524 RESID 30 (K): CA 59.354 59.354 60.215 -0.861 RESID 30 (K): CB 32.164 32.164 31.749 0.415 RESID 30 (K): H 7.900 7.900 8.521 -0.621 RESID 31 (E): N 122.184 122.184 119.611 2.573 RESID 31 (E): HA 4.000 4.000 4.028 -0.028 RESID 31 (E): C 178.964 178.964 178.805 0.159 RESID 31 (E): CA 59.940 59.940 59.450 0.490 RESID 31 (E): CB 29.820 29.820 29.424 0.396 RESID 31 (E): H 7.900 7.900 8.056 -0.156 RESID 32 (L): N 120.000 120.000 120.543 -0.543 RESID 32 (L): HA 4.150 4.150 4.148 0.002 RESID 32 (L): C 179.190 179.190 178.763 0.427 RESID 32 (L): CA 58.182 58.182 57.965 0.217 RESID 32 (L): CB 42.360 42.360 41.643 0.717 RESID 32 (L): H 8.600 8.600 8.195 0.405 RESID 33 (G): N 105.412 105.412 106.173 -0.761 RESID 33 (G): C 175.371 175.371 176.082 -0.711 RESID 33 (G): CA 48.806 48.806 47.791 1.014 RESID 33 (G): H 8.730 8.730 8.691 0.039 RESID 34 (T): N 118.762 118.762 119.399 -0.637 RESID 34 (T): HA 3.950 3.950 4.027 -0.077 RESID 34 (T): C 177.681 177.681 176.618 1.063 RESID 34 (T): CA 66.767 66.767 67.591 -0.824 RESID 34 (T): CB 69.197 69.197 68.650 0.547 RESID 34 (T): H 8.104 8.104 8.155 -0.051 RESID 35 (V): N 122.943 122.943 122.266 0.677 RESID 35 (V): HA 3.670 3.670 3.637 0.033 RESID 35 (V): C 179.691 179.691 178.434 1.257 RESID 35 (V): CA 66.567 66.567 66.532 0.035 RESID 35 (V): CB 31.833 31.833 31.695 0.138 RESID 35 (V): H 8.230 8.230 7.709 0.521 RESID 36 (M): N 118.074 118.074 117.822 0.252 RESID 36 (M): HA 4.124 4.124 4.234 -0.110 RESID 36 (M): C 179.518 179.518 178.439 1.079 RESID 36 (M): CA 58.400 58.400 57.275 1.125 RESID 36 (M): CB 31.233 31.233 31.422 -0.190 RESID 36 (M): H 8.746 8.746 8.521 0.225 RESID 37 (R): N 118.931 118.931 120.993 -2.062 RESID 37 (R): HA 4.850 4.850 4.104 0.746 RESID 37 (R): C 181.608 181.608 179.829 1.779 RESID 37 (R): CA 59.354 59.354 59.437 -0.083 RESID 37 (R): CB 29.820 29.820 30.306 -0.486 RESID 37 (R): H 8.559 8.559 8.735 -0.176 RESID 38 (S): N 119.164 119.164 116.511 2.653 RESID 38 (S): HA 4.445 4.445 4.240 0.205 RESID 38 (S): C 175.212 175.212 175.752 -0.540 RESID 38 (S): CA 61.698 61.698 61.471 0.227 RESID 38 (S): CB 62.733 62.733 62.936 -0.203 RESID 38 (S): H 8.075 8.075 8.479 -0.404 RESID 39 (L): N 120.667 120.667 118.791 1.876 RESID 39 (L): HA 4.230 4.230 4.435 -0.205 RESID 39 (L): C 177.740 177.740 177.181 0.559 RESID 39 (L): CA 54.303 54.303 55.065 -0.762 RESID 39 (L): CB 41.774 41.774 42.487 -0.713 RESID 39 (L): H 7.419 7.419 7.225 0.194 RESID 40 (G): N 107.175 107.175 106.595 0.580 RESID 40 (G): C 174.723 174.723 174.467 0.256 RESID 40 (G): CA 45.500 45.500 44.679 0.821 RESID 40 (G): H 7.900 7.900 7.899 0.001 RESID 41 (Q): N 117.918 117.918 120.219 -2.301 RESID 41 (Q): HA 4.130 4.130 4.339 -0.209 RESID 41 (Q): C 174.428 174.428 175.721 -1.293 RESID 41 (Q): CA 55.000 55.000 55.117 -0.117 RESID 41 (Q): CB 29.820 29.820 29.702 0.118 RESID 41 (Q): H 7.746 7.746 7.826 -0.080 RESID 42 (N): N 119.000 119.000 121.935 -2.935 RESID 42 (N): HA 4.600 4.600 4.508 0.092 RESID 42 (N): H 8.250 8.250 8.694 -0.444 RESID 43 (P): HA 5.200 5.200 4.342 0.858 RESID 43 (P): C 177.909 177.909 176.117 1.792 RESID 43 (P): CA 62.284 62.284 63.249 -0.965 RESID 43 (P): CB 31.733 31.733 32.301 -0.568 RESID 44 (T): N 113.390 113.390 111.638 1.752 RESID 44 (T): HA 4.450 4.450 4.158 0.292 RESID 44 (T): C 175.483 175.483 175.370 0.113 RESID 44 (T): CA 60.526 60.526 62.304 -1.778 RESID 44 (T): CB 71.541 71.541 69.213 2.329 RESID 44 (T): H 8.982 8.982 8.130 0.852 RESID 45 (E): N 120.632 120.632 125.800 -5.168 RESID 45 (E): HA 3.950 3.950 4.149 -0.199 RESID 45 (E): C 179.348 179.348 178.153 1.195 RESID 45 (E): CA 59.000 59.000 58.712 0.288 RESID 45 (E): CB 29.733 29.733 29.531 0.202 RESID 45 (E): H 8.854 8.854 8.746 0.108 RESID 46 (T): N 121.035 121.035 123.530 -2.495 RESID 46 (T): HA 4.121 4.121 4.195 -0.074 RESID 46 (T): C 175.463 175.463 177.012 -1.549 RESID 46 (T): CA 62.324 62.324 65.060 -2.736 RESID 46 (T): CB 70.088 70.088 67.638 2.450 RESID 46 (T): H 8.295 8.295 8.428 -0.133 RESID 47 (G): N 111.232 111.232 107.320 3.912 RESID 47 (G): HA 3.937 3.937 4.039 -0.102 RESID 47 (G): C 174.998 174.998 176.944 -1.946 RESID 47 (G): CA 45.921 45.921 47.909 -1.988 RESID 47 (G): CB 29.820 29.820 29.177 0.643 RESID 47 (G): H 8.720 8.720 8.313 0.407 RESID 48 (A): N 124.417 124.417 121.493 2.924 RESID 48 (A): HA 4.282 4.282 3.990 0.292 RESID 48 (A): C 177.866 177.866 179.999 -2.133 RESID 48 (A): CA 53.825 53.825 55.208 -1.383 RESID 48 (A): CB 19.387 19.387 18.078 1.309 RESID 48 (A): H 8.365 8.365 7.414 0.951 RESID 49 (A): N 122.129 122.129 120.569 1.560 RESID 49 (A): HA 4.246 4.246 3.925 0.321 RESID 49 (A): C 178.647 178.647 180.313 -1.666 RESID 49 (A): CA 53.171 53.171 55.441 -2.271 RESID 49 (A): CB 16.149 16.149 18.437 -2.288 RESID 49 (A): H 8.318 8.318 8.756 -0.438 RESID 50 (L): N 120.817 120.817 120.892 -0.075 RESID 50 (L): HA 4.125 4.125 4.241 -0.116 RESID 50 (L): C 177.367 177.367 178.810 -1.443 RESID 50 (L): CA 55.726 55.726 57.333 -1.607 RESID 50 (L): CB 42.100 42.100 42.118 -0.018 RESID 50 (L): H 8.126 8.126 7.609 0.517 RESID 51 (S): N 116.273 116.273 115.263 1.010 RESID 51 (S): HA 4.057 4.057 4.189 -0.132 RESID 51 (S): C 175.939 175.939 177.106 -1.167 RESID 51 (S): CA 61.429 61.429 60.563 0.866 RESID 51 (S): CB 28.648 28.648 32.318 -3.670 RESID 51 (S): H 7.917 7.917 7.710 0.207 RESID 52 (W): N 123.132 123.132 120.406 2.726 RESID 52 (W): HA 4.597 4.597 4.120 0.477 RESID 52 (W): C 178.377 178.377 178.046 0.331 RESID 52 (W): CA 61.665 61.665 61.596 0.069 RESID 52 (W): CB 29.388 29.388 28.950 0.438 RESID 52 (W): H 8.732 8.732 8.956 -0.224 RESID 53 (Q): N 117.115 117.115 117.745 -0.630 RESID 53 (Q): HA 3.969 3.969 4.186 -0.217 RESID 53 (Q): C 177.779 177.779 177.462 0.317 RESID 53 (Q): CA 59.332 59.332 58.499 0.833 RESID 53 (Q): CB 28.150 28.150 28.226 -0.076 RESID 53 (Q): H 8.480 8.480 7.771 0.709 RESID 54 (A): N 120.557 120.557 121.750 -1.193 RESID 54 (A): HA 4.268 4.268 4.108 0.160 RESID 54 (A): C 181.023 181.023 179.090 1.933 RESID 54 (A): CA 54.640 54.640 54.349 0.291 RESID 54 (A): CB 18.609 18.609 19.329 -0.720 RESID 54 (A): H 8.003 8.003 7.160 0.843 RESID 55 (A): N 122.442 122.442 117.035 5.407 RESID 55 (A): HA 4.117 4.117 4.168 -0.051 RESID 55 (A): C 179.069 179.069 178.235 0.834 RESID 55 (A): CA 55.478 55.478 53.097 2.381 RESID 55 (A): CB 18.235 18.235 18.518 -0.283 RESID 55 (A): H 8.283 8.283 7.343 0.940 RESID 56 (I): N 119.035 119.035 122.412 -3.377 RESID 56 (I): HA 3.811 3.811 3.961 -0.150 RESID 56 (I): C 177.968 177.968 176.639 1.329 RESID 56 (I): CA 65.950 65.950 63.034 2.916 RESID 56 (I): CB 38.315 38.315 37.757 0.558 RESID 56 (I): H 8.682 8.682 7.872 0.810 RESID 57 (D): N 119.160 119.160 126.302 -7.142 RESID 57 (D): HA 4.400 4.400 4.368 0.032 RESID 57 (D): C 179.117 179.117 176.698 2.419 RESID 57 (D): CA 53.690 53.690 56.564 -2.874 RESID 57 (D): CB 40.640 40.640 41.049 -0.409 RESID 57 (D): H 8.393 8.393 8.847 -0.454 RESID 58 (A): N 122.077 122.077 118.085 3.992 RESID 58 (A): HA 4.500 4.500 4.228 0.272 RESID 58 (A): C 180.605 180.605 178.422 2.183 RESID 58 (A): CA 54.968 54.968 50.965 4.003 RESID 58 (A): CB 18.534 18.534 18.255 0.279 RESID 58 (A): H 8.153 8.153 7.709 0.444 RESID 59 (A): N 123.120 123.120 122.029 1.091 RESID 59 (A): HA 4.046 4.046 3.877 0.169 RESID 59 (A): C 180.385 180.385 177.849 2.536 RESID 59 (A): CA 54.929 54.929 52.605 2.324 RESID 59 (A): H 8.807 8.807 7.597 1.210 RESID 60 (R): N 119.705 119.705 121.809 -2.104 RESID 60 (R): HA 3.988 3.988 4.130 -0.142 RESID 60 (R): C 179.348 179.348 177.459 1.889 RESID 60 (R): CA 59.608 59.608 57.097 2.511 RESID 60 (R): CB 30.295 30.295 31.075 -0.780 RESID 60 (R): H 8.674 8.674 8.766 -0.092 RESID 61 (Q): N 119.132 119.132 118.915 0.217 RESID 61 (Q): HA 4.096 4.096 4.002 0.094 RESID 61 (Q): C 177.615 177.615 174.389 3.226 RESID 61 (Q): CA 58.230 58.230 55.959 2.271 RESID 61 (Q): H 8.053 8.053 8.817 -0.764 RESID 62 (A): N 120.910 120.910 118.616 2.294 RESID 62 (A): HA 4.177 4.177 5.240 -1.063 RESID 62 (A): C 179.311 179.311 175.553 3.758 RESID 62 (A): CA 53.947 53.947 49.709 4.238 RESID 62 (A): CB 18.536 18.536 22.170 -3.634 RESID 62 (A): H 7.920 7.920 7.346 0.574 RESID 63 (K): N 117.863 117.863 122.665 -4.802 RESID 63 (K): HA 4.156 4.156 4.609 -0.453 RESID 63 (K): C 178.324 178.324 176.116 2.208 RESID 63 (K): CA 57.887 57.887 53.657 4.230 RESID 63 (K): CB 31.780 31.780 32.292 -0.512 RESID 63 (K): H 7.680 7.680 8.529 -0.849 RESID 64 (L): N 119.697 119.697 128.735 -9.038 RESID 64 (L): HA 4.193 4.193 4.680 -0.487 RESID 64 (L): C 178.459 178.459 178.347 0.112 RESID 64 (L): CA 56.443 56.443 54.318 2.126 RESID 64 (L): CB 42.161 42.161 43.392 -1.231 RESID 64 (L): H 7.895 7.895 8.520 -0.625 RESID 65 (M): N 117.184 117.184 119.765 -2.581 RESID 65 (M): HA 4.472 4.472 4.297 0.175 RESID 65 (M): C 177.053 177.053 175.966 1.087 RESID 65 (M): CA 55.889 55.889 60.221 -4.332 RESID 65 (M): CB 33.010 33.010 29.842 3.168 RESID 65 (M): H 7.958 7.958 9.257 -1.299 RESID 66 (G): HA 3.850 3.850 3.935 -0.085 RESID 66 (G): C 174.137 174.137 176.031 -1.894 RESID 66 (G): CA 45.590 45.590 48.023 -2.433 RESID 66 (G): CB 30.833 30.833 30.894 -0.061 RESID 67 (S): N 115.622 115.622 113.488 2.134 RESID 67 (S): HA 4.472 4.472 4.099 0.373 RESID 67 (S): C 173.300 173.300 176.707 -3.407 RESID 67 (S): CA 58.182 58.182 61.570 -3.388 RESID 67 (S): CB 64.389 64.389 62.278 2.111 RESID 67 (S): H 8.127 8.127 8.465 -0.338 RESID 68 (A): N 131.351 131.351 123.238 8.113 RESID 68 (A): HA 4.200 4.200 3.993 0.207 RESID 68 (A): C 176.792 176.792 177.698 -0.906 RESID 68 (A): CA 54.116 54.116 55.287 -1.171 RESID 68 (A): CB 20.248 20.248 19.339 0.909 RESID 68 (A): H 7.984 7.984 7.652 0.332 RESID 69 (L): N 119.986 119.986 118.674 1.312 RESID 69 (L): HA 3.350 3.350 4.023 -0.673 RESID 69 (L): C 178.468 178.468 178.085 0.383 RESID 69 (L): CA 57.919 57.919 57.419 0.500 RESID 69 (L): CB 41.000 41.000 41.447 -0.447 RESID 69 (L): H 9.062 9.062 7.627 1.435 RESID 70 (T): N 114.834 114.834 115.068 -0.234 RESID 70 (T): HA 4.100 4.100 4.027 0.073 RESID 70 (T): C 176.391 176.391 176.704 -0.313 RESID 70 (T): CA 61.833 61.833 65.939 -4.106 RESID 70 (T): CB 68.267 68.267 69.149 -0.882 RESID 70 (T): H 7.710 7.710 7.905 -0.195 RESID 71 (M): N 120.233 120.233 121.883 -1.650 RESID 71 (M): HA 3.850 3.850 4.048 -0.198 RESID 71 (M): C 178.145 178.145 177.665 0.480 RESID 71 (M): CA 58.768 58.768 58.551 0.217 RESID 71 (M): CB 31.233 31.233 32.407 -1.174 RESID 71 (M): H 7.034 7.034 8.510 -1.476 RESID 72 (M): N 118.621 118.621 115.362 3.259 RESID 72 (M): HA 3.800 3.800 4.420 -0.620 RESID 72 (M): C 178.930 178.930 176.848 2.082 RESID 72 (M): CA 56.500 56.500 57.348 -0.848 RESID 72 (M): CB 32.733 32.733 32.776 -0.043 RESID 72 (M): H 7.839 7.839 7.539 0.300 RESID 73 (A): N 120.567 120.567 121.334 -0.767 RESID 73 (A): HA 4.135 4.135 4.291 -0.156 RESID 73 (A): C 179.332 179.332 177.319 2.013 RESID 73 (A): CA 54.080 54.080 52.566 1.514 RESID 73 (A): CB 18.453 18.453 18.335 0.118 RESID 73 (A): H 8.240 8.240 7.657 0.583 RESID 74 (R): N 116.784 116.784 117.852 -1.068 RESID 74 (R): HA 4.137 4.137 4.395 -0.258 RESID 74 (R): C 177.511 177.511 177.307 0.204 RESID 74 (R): CA 57.596 57.596 56.036 1.560 RESID 74 (R): CB 30.406 30.406 30.148 0.258 RESID 74 (R): H 7.382 7.382 7.859 -0.477 RESID 75 (K): N 118.548 118.548 120.727 -2.179 RESID 75 (K): HA 4.306 4.306 4.001 0.305 RESID 75 (K): C 176.937 176.937 177.127 -0.190 RESID 75 (K): CA 55.000 55.000 59.008 -4.008 RESID 75 (K): CB 32.750 32.750 32.483 0.267 RESID 75 (K): H 7.732 7.732 7.696 0.036 RESID 76 (M): N 120.367 120.367 117.803 2.564 RESID 76 (M): HA 4.443 4.443 4.473 -0.030 RESID 76 (M): C 175.539 175.539 176.295 -0.756 RESID 76 (M): CA 55.500 55.500 55.294 0.206 RESID 76 (M): CB 32.733 32.733 33.176 -0.443 RESID 76 (M): H 7.863 7.863 7.778 0.085 N HA C CA CB H RESID 3 (Q): -0.858 -0.077 0.181 -2.851 0.159 0.045 RESID 4 (L): 0.010 0.647 2.847 -1.646 1.233 -0.075 RESID 5 (T): 2.734 -0.025 1.418 -0.974 1.391 0.753 RESID 6 (E): -1.804 0.025 1.694 -0.623 -0.409 0.317 RESID 7 (E): 1.597 0.107 0.761 0.300 0.237 0.041 RESID 8 (Q): 2.250 -0.287 -0.777 -0.596 1.006 -0.624 RESID 9 (I): 2.615 -0.260 -0.005 1.529 0.566 0.798 RESID 10 (A): -2.002 0.257 1.857 0.051 -0.334 0.056 RESID 11 (E): 0.373 0.183 1.958 -0.082 -0.559 -0.672 RESID 12 (F): 0.059 0.589 1.795 -1.648 -1.904 0.016 RESID 13 (K): 3.715 1.019 0.948 0.954 0.107 1.836 RESID 14 (E): 2.496 0.229 1.110 0.288 0.534 -0.056 RESID 15 (A): 0.198 0.539 -0.583 0.390 -0.282 -0.025 RESID 16 (F): 0.355 -0.582 1.585 2.496 1.601 0.433 RESID 17 (S): -1.034 1.016 -1.256 0.457 0.672 0.656 RESID 18 (L): 0.121 0.087 -1.266 -0.452 -0.231 0.308 RESID 19 (F): -3.891 0.205 -0.908 -0.813 2.909 -0.084 RESID 20 (D): -3.330 -0.109 0.227 -2.222 -0.434 -0.438 RESID 21 (K): 0.913 0.033 0.772 -0.677 2.068 -0.839 RESID 22 (D): -0.347 0.160 0.797 -1.152 0.136 -0.103 RESID 23 (G): 0.597 ----- 0.397 1.022 ----- -0.044 RESID 24 (D): 0.876 -0.082 -0.089 0.950 -0.676 0.281 RESID 25 (G): 2.971 ----- 0.550 -0.260 ----- 1.007 RESID 26 (T): 1.703 0.518 0.938 -0.567 0.823 0.261 RESID 27 (I): 4.733 -0.303 0.531 1.127 -1.018 1.754 RESID 28 (T): -5.119 -0.162 0.192 -1.542 1.268 -0.382 RESID 29 (T): -2.699 -0.160 1.554 0.238 0.043 0.348 RESID 30 (K): -1.088 0.138 1.524 -0.861 0.415 -0.621 RESID 31 (E): 2.573 -0.028 0.159 0.490 0.396 -0.156 RESID 32 (L): -0.543 0.002 0.427 0.217 0.717 0.405 RESID 33 (G): -0.761 ----- -0.711 1.014 ----- 0.039 RESID 34 (T): -0.637 -0.077 1.063 -0.824 0.547 -0.051 RESID 35 (V): 0.677 0.033 1.257 0.035 0.138 0.521 RESID 36 (M): 0.252 -0.110 1.079 1.125 -0.190 0.225 RESID 37 (R): -2.062 0.746 1.779 -0.083 -0.486 -0.176 RESID 38 (S): 2.653 0.205 -0.540 0.227 -0.203 -0.404 RESID 39 (L): 1.876 -0.205 0.559 -0.762 -0.713 0.194 RESID 40 (G): 0.580 ----- 0.256 0.821 ----- 0.001 RESID 41 (Q): -2.301 -0.209 -1.293 -0.117 0.118 -0.080 RESID 42 (N): -2.935 0.092 ----- ----- ----- -0.444 RESID 43 (P): ----- 0.858 1.792 -0.965 -0.568 ----- RESID 44 (T): 1.752 0.292 0.113 -1.778 2.329 0.852 RESID 45 (E): -5.168 -0.199 1.195 0.288 0.202 0.108 RESID 46 (T): -2.495 -0.074 -1.549 -2.736 2.450 -0.133 RESID 47 (G): 3.912 -0.102 -1.946 -1.988 0.643 0.407 RESID 48 (A): 2.924 0.292 -2.133 -1.383 1.309 0.951 RESID 49 (A): 1.560 0.321 -1.666 -2.271 -2.288 -0.438 RESID 50 (L): -0.075 -0.116 -1.443 -1.607 -0.018 0.517 RESID 51 (S): 1.010 -0.132 -1.167 0.866 -3.670 0.207 RESID 52 (W): 2.726 0.477 0.331 0.069 0.438 -0.224 RESID 53 (Q): -0.630 -0.217 0.317 0.833 -0.076 0.709 RESID 54 (A): -1.193 0.160 1.933 0.291 -0.720 0.843 RESID 55 (A): 5.407 -0.051 0.834 2.381 -0.283 0.940 RESID 56 (I): -3.377 -0.150 1.329 2.916 0.558 0.810 RESID 57 (D): -7.142 0.032 2.419 -2.874 -0.409 -0.454 RESID 58 (A): 3.992 0.272 2.183 4.003 0.279 0.444 RESID 59 (A): 1.091 0.169 2.536 2.324 ----- 1.210 RESID 60 (R): -2.104 -0.142 1.889 2.511 -0.780 -0.092 RESID 61 (Q): 0.217 0.094 3.226 2.271 ----- -0.764 RESID 62 (A): 2.294 -1.063 3.758 4.238 -3.634 0.574 RESID 63 (K): -4.802 -0.453 2.208 4.230 -0.512 -0.849 RESID 64 (L): -9.038 -0.487 0.112 2.126 -1.231 -0.625 RESID 65 (M): -2.581 0.175 1.087 -4.332 3.168 -1.299 RESID 66 (G): ----- -0.085 -1.894 -2.433 -0.061 ----- RESID 67 (S): 2.134 0.373 -3.407 -3.388 2.111 -0.338 RESID 68 (A): 8.113 0.207 -0.906 -1.171 0.909 0.332 RESID 69 (L): 1.312 -0.673 0.383 0.500 -0.447 1.435 RESID 70 (T): -0.234 0.073 -0.313 -4.106 -0.882 -0.195 RESID 71 (M): -1.650 -0.198 0.480 0.217 -1.174 -1.476 RESID 72 (M): 3.259 -0.620 2.082 -0.848 -0.043 0.300 RESID 73 (A): -0.767 -0.156 2.013 1.514 0.118 0.583 RESID 74 (R): -1.068 -0.258 0.204 1.560 0.258 -0.477 RESID 75 (K): -2.179 0.305 -0.190 -4.008 0.267 0.036 RESID 76 (M): 2.564 -0.030 -0.756 0.206 -0.443 0.085 DATA CS_STAT_INFO N RMS: 3.549 ppm Count: 93 Average Difference: 0.123 +/- 3.566 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 104 Average Difference: -0.080 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.362 ppm Count: 96 Average Difference: -0.460 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.705 ppm Count: 97 Average Difference: 0.098 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 86 Average Difference: -0.139 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 93 Average Difference: -0.116 +/- 0.620 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.850 -0.234 RESID 2 (D): C 175.975 175.975 175.385 0.590 RESID 2 (D): CA 54.666 54.666 54.317 0.349 RESID 2 (D): CB 41.188 41.188 40.787 0.401 RESID 3 (Q): N 119.995 119.995 122.081 -2.086 RESID 3 (Q): HA 4.383 4.383 4.557 -0.174 RESID 3 (Q): C 175.927 175.927 175.521 0.406 RESID 3 (Q): CA 52.653 52.653 54.757 -2.104 RESID 3 (Q): CB 29.234 29.234 30.855 -1.621 RESID 3 (Q): H 8.414 8.414 8.626 -0.212 RESID 4 (L): N 123.586 123.586 122.383 1.203 RESID 4 (L): HA 4.670 4.670 4.363 0.307 RESID 4 (L): C 177.983 177.983 176.202 1.781 RESID 4 (L): CA 54.666 54.666 56.170 -1.504 RESID 4 (L): CB 43.532 43.532 42.682 0.850 RESID 4 (L): H 8.352 8.352 8.319 0.033 RESID 5 (T): N 113.292 113.292 112.703 0.589 RESID 5 (T): HA 4.470 4.470 4.333 0.137 RESID 5 (T): C 175.729 175.729 174.182 1.547 RESID 5 (T): CA 60.526 60.526 61.369 -0.843 RESID 5 (T): CB 71.541 71.541 69.874 1.667 RESID 5 (T): H 8.735 8.735 7.944 0.791 RESID 6 (E): N 120.507 120.507 121.140 -0.633 RESID 6 (E): HA 3.991 3.991 3.959 0.032 RESID 6 (E): C 179.816 179.816 178.068 1.748 RESID 6 (E): CA 59.940 59.940 60.322 -0.382 RESID 6 (E): CB 29.234 29.234 29.726 -0.492 RESID 6 (E): H 9.060 9.060 8.901 0.159 RESID 7 (E): N 120.000 120.000 118.169 1.831 RESID 7 (E): HA 4.085 4.085 3.928 0.157 RESID 7 (E): C 179.588 179.588 178.885 0.703 RESID 7 (E): CA 59.940 59.940 59.320 0.620 RESID 7 (E): CB 28.833 28.833 28.436 0.398 RESID 7 (E): H 8.770 8.770 8.423 0.347 RESID 8 (Q): N 120.798 120.798 119.227 1.571 RESID 8 (Q): HA 3.830 3.830 4.124 -0.294 RESID 8 (Q): C 178.179 178.179 178.842 -0.663 RESID 8 (Q): CA 58.320 58.320 58.972 -0.652 RESID 8 (Q): CB 29.233 29.233 28.114 1.119 RESID 8 (Q): H 7.755 7.755 8.384 -0.629 RESID 9 (I): N 119.028 119.028 116.692 2.336 RESID 9 (I): HA 3.600 3.600 3.911 -0.311 RESID 9 (I): C 178.147 178.147 177.917 0.230 RESID 9 (I): CA 66.620 66.620 64.948 1.672 RESID 9 (I): CB 37.652 37.652 37.314 0.338 RESID 9 (I): H 8.253 8.253 7.545 0.708 RESID 10 (A): N 120.587 120.587 122.388 -1.801 RESID 10 (A): HA 4.140 4.140 3.882 0.258 RESID 10 (A): C 181.279 181.279 179.456 1.823 RESID 10 (A): CA 55.252 55.252 55.133 0.119 RESID 10 (A): CB 17.500 17.500 17.851 -0.351 RESID 10 (A): H 8.051 8.051 7.972 0.079 RESID 11 (E): N 120.436 120.436 120.590 -0.154 RESID 11 (E): HA 4.195 4.195 4.021 0.174 RESID 11 (E): C 180.542 180.542 178.725 1.817 RESID 11 (E): CA 59.354 59.354 59.393 -0.039 RESID 11 (E): CB 29.234 29.234 29.865 -0.631 RESID 11 (E): H 7.795 7.795 8.577 -0.782 RESID 12 (F): N 120.654 120.654 120.149 0.505 RESID 12 (F): HA 5.050 5.050 4.464 0.586 RESID 12 (F): C 179.155 179.155 177.212 1.943 RESID 12 (F): CA 58.760 58.760 60.562 -1.802 RESID 12 (F): CB 37.000 37.000 38.951 -1.951 RESID 12 (F): H 8.541 8.541 8.607 -0.066 RESID 13 (K): N 123.600 123.600 120.089 3.511 RESID 13 (K): HA 3.993 3.993 2.940 1.053 RESID 13 (K): C 179.523 179.523 178.537 0.986 RESID 13 (K): CA 59.940 59.940 59.186 0.754 RESID 13 (K): CB 31.733 31.733 31.584 0.149 RESID 13 (K): H 9.279 9.279 7.500 1.779 RESID 14 (E): N 121.150 121.150 118.810 2.340 RESID 14 (E): HA 4.121 4.121 3.888 0.233 RESID 14 (E): C 179.859 179.859 178.729 1.130 RESID 14 (E): CA 59.354 59.354 59.100 0.254 RESID 14 (E): CB 29.733 29.733 29.394 0.339 RESID 14 (E): H 8.036 8.036 7.841 0.195 RESID 15 (A): N 122.010 122.010 121.747 0.263 RESID 15 (A): HA 4.349 4.349 3.789 0.560 RESID 15 (A): C 178.785 178.785 179.262 -0.477 RESID 15 (A): CA 55.252 55.252 54.821 0.431 RESID 15 (A): CB 18.000 18.000 18.379 -0.379 RESID 15 (A): H 8.034 8.034 7.756 0.278 RESID 16 (F): N 119.032 119.032 118.821 0.211 RESID 16 (F): HA 3.300 3.300 3.930 -0.630 RESID 16 (F): C 178.534 178.534 176.931 1.603 RESID 16 (F): CA 62.000 62.000 59.819 2.181 RESID 16 (F): CB 40.000 40.000 38.403 1.597 RESID 16 (F): H 8.633 8.633 8.388 0.245 RESID 17 (S): N 113.786 113.786 114.161 -0.375 RESID 17 (S): HA 4.100 4.100 3.202 0.898 RESID 17 (S): C 174.639 174.639 175.768 -1.129 RESID 17 (S): CA 61.500 61.500 61.015 0.485 RESID 17 (S): CB 63.500 63.500 62.595 0.905 RESID 17 (S): H 8.215 8.215 7.483 0.732 RESID 18 (L): N 120.113 120.113 119.377 0.736 RESID 18 (L): HA 3.880 3.880 3.792 0.088 RESID 18 (L): C 177.151 177.151 178.483 -1.332 RESID 18 (L): CA 56.500 56.500 57.199 -0.699 RESID 18 (L): CB 41.500 41.500 41.654 -0.154 RESID 18 (L): H 7.417 7.417 7.041 0.376 RESID 19 (F): N 112.070 112.070 117.421 -5.351 RESID 19 (F): HA 4.400 4.400 4.170 0.230 RESID 19 (F): C 175.699 175.699 176.851 -1.152 RESID 19 (F): CA 58.400 58.400 59.257 -0.857 RESID 19 (F): CB 41.900 41.900 38.786 3.114 RESID 19 (F): H 7.043 7.043 7.300 -0.257 RESID 20 (D): N 116.223 116.223 119.377 -3.154 RESID 20 (D): HA 4.600 4.600 4.650 -0.050 RESID 20 (D): C 177.625 177.625 177.388 0.237 RESID 20 (D): CA 52.322 52.322 54.705 -2.382 RESID 20 (D): CB 39.430 39.430 39.910 -0.480 RESID 20 (D): H 7.484 7.484 7.832 -0.348 RESID 21 (K): N 124.544 124.544 123.952 0.592 RESID 21 (K): HA 4.000 4.000 3.949 0.051 RESID 21 (K): C 178.513 178.513 177.673 0.840 RESID 21 (K): CA 57.700 57.700 58.358 -0.658 RESID 21 (K): CB 34.200 34.200 32.320 1.880 RESID 21 (K): H 7.601 7.601 8.330 -0.729 RESID 22 (D): N 114.320 114.320 114.714 -0.394 RESID 22 (D): HA 4.634 4.634 4.459 0.175 RESID 22 (D): C 178.039 178.039 177.624 0.415 RESID 22 (D): CA 52.908 52.908 54.351 -1.443 RESID 22 (D): CB 40.016 40.016 40.208 -0.192 RESID 22 (D): H 8.241 8.241 7.987 0.254 RESID 23 (G): N 109.478 109.478 108.417 1.061 RESID 23 (G): C 175.427 175.427 175.186 0.241 RESID 23 (G): CA 47.048 47.048 45.992 1.056 RESID 23 (G): H 7.680 7.680 8.077 -0.397 RESID 24 (D): N 121.007 121.007 120.004 1.003 RESID 24 (D): HA 4.500 4.500 4.603 -0.103 RESID 24 (D): C 177.660 177.660 177.765 -0.105 RESID 24 (D): CA 54.080 54.080 53.293 0.787 RESID 24 (D): CB 40.602 40.602 41.230 -0.628 RESID 24 (D): H 8.523 8.523 9.072 -0.549 RESID 25 (G): N 112.961 112.961 109.674 3.287 RESID 25 (G): C 174.198 174.198 173.900 0.298 RESID 25 (G): CA 45.290 45.290 45.538 -0.248 RESID 25 (G): H 10.539 10.539 9.290 1.249 RESID 26 (T): N 112.593 112.593 110.280 2.313 RESID 26 (T): HA 5.560 5.560 5.113 0.447 RESID 26 (T): C 173.991 173.991 172.744 1.247 RESID 26 (T): CA 59.500 59.500 59.643 -0.143 RESID 26 (T): CB 73.299 73.299 72.755 0.544 RESID 26 (T): H 8.304 8.304 8.829 -0.525 RESID 27 (I): N 126.868 126.868 118.118 8.750 RESID 27 (I): HA 4.750 4.750 4.708 0.042 RESID 27 (I): C 176.338 176.338 174.766 1.572 RESID 27 (I): CA 61.112 61.112 60.241 0.871 RESID 27 (I): CB 40.000 40.000 42.126 -2.126 RESID 27 (I): H 9.988 9.988 8.189 1.799 RESID 28 (T): N 116.237 116.237 116.632 -0.395 RESID 28 (T): HA 4.850 4.850 4.908 -0.058 RESID 28 (T): C 176.422 176.422 175.806 0.616 RESID 28 (T): CA 59.000 59.000 59.637 -0.637 RESID 28 (T): CB 72.713 72.713 70.993 1.720 RESID 28 (T): H 8.233 8.233 7.726 0.507 RESID 29 (T): N 114.660 114.660 116.275 -1.615 RESID 29 (T): HA 3.800 3.800 4.012 -0.212 RESID 29 (T): C 177.772 177.772 176.384 1.388 RESID 29 (T): CA 66.767 66.767 66.990 -0.223 RESID 29 (T): CB 68.611 68.611 68.432 0.179 RESID 29 (T): H 9.316 9.316 8.934 0.382 RESID 30 (K): N 121.300 121.300 121.385 -0.085 RESID 30 (K): HA 4.128 4.128 3.947 0.181 RESID 30 (K): C 180.194 180.194 178.810 1.384 RESID 30 (K): CA 59.354 59.354 60.075 -0.721 RESID 30 (K): CB 32.164 32.164 32.081 0.083 RESID 30 (K): H 7.900 7.900 8.266 -0.366 RESID 31 (E): N 122.184 122.184 119.337 2.847 RESID 31 (E): HA 4.000 4.000 4.053 -0.053 RESID 31 (E): C 178.964 178.964 179.064 -0.100 RESID 31 (E): CA 59.940 59.940 59.465 0.475 RESID 31 (E): CB 29.820 29.820 29.358 0.462 RESID 31 (E): H 7.900 7.900 8.068 -0.168 RESID 32 (L): N 120.000 120.000 120.850 -0.850 RESID 32 (L): HA 4.150 4.150 4.136 0.014 RESID 32 (L): C 179.190 179.190 178.515 0.675 RESID 32 (L): CA 58.182 58.182 58.124 0.058 RESID 32 (L): CB 42.360 42.360 41.587 0.773 RESID 32 (L): H 8.600 8.600 8.307 0.293 RESID 33 (G): N 105.412 105.412 105.896 -0.484 RESID 33 (G): C 175.371 175.371 175.849 -0.478 RESID 33 (G): CA 48.806 48.806 47.751 1.055 RESID 33 (G): H 8.730 8.730 8.741 -0.011 RESID 34 (T): N 118.762 118.762 119.514 -0.752 RESID 34 (T): HA 3.950 3.950 3.940 0.010 RESID 34 (T): C 177.681 177.681 176.440 1.241 RESID 34 (T): CA 66.767 66.767 67.290 -0.523 RESID 34 (T): CB 69.197 69.197 68.778 0.419 RESID 34 (T): H 8.104 8.104 7.943 0.161 RESID 35 (V): N 122.943 122.943 121.592 1.351 RESID 35 (V): HA 3.670 3.670 3.677 -0.007 RESID 35 (V): C 179.691 179.691 178.164 1.527 RESID 35 (V): CA 66.567 66.567 66.841 -0.273 RESID 35 (V): CB 31.833 31.833 31.352 0.481 RESID 35 (V): H 8.230 8.230 7.652 0.578 RESID 36 (M): N 118.074 118.074 117.805 0.269 RESID 36 (M): HA 4.124 4.124 4.056 0.068 RESID 36 (M): C 179.518 179.518 178.291 1.227 RESID 36 (M): CA 58.400 58.400 59.610 -1.210 RESID 36 (M): CB 31.233 31.233 32.256 -1.023 RESID 36 (M): H 8.746 8.746 8.688 0.058 RESID 37 (R): N 118.931 118.931 120.987 -2.056 RESID 37 (R): HA 4.850 4.850 4.106 0.744 RESID 37 (R): C 181.608 181.608 179.324 2.284 RESID 37 (R): CA 59.354 59.354 59.602 -0.248 RESID 37 (R): CB 29.820 29.820 30.409 -0.589 RESID 37 (R): H 8.559 8.559 8.691 -0.132 RESID 38 (S): N 119.164 119.164 117.016 2.148 RESID 38 (S): HA 4.445 4.445 4.177 0.268 RESID 38 (S): C 175.212 175.212 176.177 -0.965 RESID 38 (S): CA 61.698 61.698 61.746 -0.048 RESID 38 (S): CB 62.733 62.733 62.916 -0.183 RESID 38 (S): H 8.075 8.075 8.516 -0.441 RESID 39 (L): N 120.667 120.667 119.208 1.459 RESID 39 (L): HA 4.230 4.230 4.261 -0.031 RESID 39 (L): C 177.740 177.740 177.732 0.008 RESID 39 (L): CA 54.303 54.303 55.515 -1.212 RESID 39 (L): CB 41.774 41.774 42.471 -0.697 RESID 39 (L): H 7.419 7.419 7.445 -0.026 RESID 40 (G): N 107.175 107.175 106.210 0.965 RESID 40 (G): C 174.723 174.723 173.719 1.004 RESID 40 (G): CA 45.500 45.500 44.492 1.008 RESID 40 (G): H 7.900 7.900 8.082 -0.182 RESID 41 (Q): N 117.918 117.918 120.595 -2.677 RESID 41 (Q): HA 4.130 4.130 4.300 -0.170 RESID 41 (Q): C 174.428 174.428 176.197 -1.769 RESID 41 (Q): CA 55.000 55.000 54.409 0.591 RESID 41 (Q): CB 29.820 29.820 29.328 0.492 RESID 41 (Q): H 7.746 7.746 7.799 -0.053 RESID 42 (N): N 119.000 119.000 127.365 -8.365 RESID 42 (N): HA 4.600 4.600 4.525 0.075 RESID 42 (N): H 8.250 8.250 8.447 -0.198 RESID 43 (P): HA 5.200 5.200 4.257 0.943 RESID 43 (P): C 177.909 177.909 176.051 1.858 RESID 43 (P): CA 62.284 62.284 64.308 -2.024 RESID 43 (P): CB 31.733 31.733 31.072 0.661 RESID 44 (T): N 113.390 113.390 114.317 -0.927 RESID 44 (T): HA 4.450 4.450 4.401 0.049 RESID 44 (T): C 175.483 175.483 175.646 -0.163 RESID 44 (T): CA 60.526 60.526 61.936 -1.410 RESID 44 (T): CB 71.541 71.541 69.310 2.231 RESID 44 (T): H 8.982 8.982 8.472 0.510 RESID 45 (E): N 120.632 120.632 124.658 -4.026 RESID 45 (E): HA 3.950 3.950 3.889 0.061 RESID 45 (E): C 179.348 179.348 177.312 2.036 RESID 45 (E): CA 59.000 59.000 59.757 -0.757 RESID 45 (E): CB 29.733 29.733 29.459 0.274 RESID 45 (E): H 8.854 8.854 8.787 0.067 RESID 46 (T): N 121.035 121.035 120.648 0.387 RESID 46 (T): HA 4.121 4.121 4.590 -0.469 RESID 46 (T): C 175.463 175.463 176.836 -1.373 RESID 46 (T): CA 62.324 62.324 64.373 -2.049 RESID 46 (T): CB 70.088 70.088 68.293 1.795 RESID 46 (T): H 8.295 8.295 8.265 0.030 RESID 47 (G): N 111.232 111.232 109.172 2.060 RESID 47 (G): HA 3.937 3.937 3.971 -0.034 RESID 47 (G): C 174.998 174.998 177.099 -2.101 RESID 47 (G): CA 45.921 45.921 48.117 -2.196 RESID 47 (G): CB 29.820 29.820 29.519 0.301 RESID 47 (G): H 8.720 8.720 7.826 0.894 RESID 48 (A): N 124.417 124.417 121.296 3.121 RESID 48 (A): HA 4.282 4.282 3.874 0.408 RESID 48 (A): C 177.866 177.866 179.864 -1.998 RESID 48 (A): CA 53.825 53.825 55.996 -2.171 RESID 48 (A): CB 19.387 19.387 18.463 0.923 RESID 48 (A): H 8.365 8.365 7.838 0.527 RESID 49 (A): N 122.129 122.129 121.237 0.892 RESID 49 (A): HA 4.246 4.246 3.828 0.418 RESID 49 (A): C 178.647 178.647 180.144 -1.497 RESID 49 (A): CA 53.171 53.171 55.562 -2.391 RESID 49 (A): CB 16.149 16.149 18.595 -2.446 RESID 49 (A): H 8.318 8.318 7.718 0.600 RESID 50 (L): N 120.817 120.817 120.692 0.125 RESID 50 (L): HA 4.125 4.125 4.222 -0.097 RESID 50 (L): C 177.367 177.367 179.053 -1.686 RESID 50 (L): CA 55.726 55.726 57.316 -1.590 RESID 50 (L): CB 42.100 42.100 42.176 -0.076 RESID 50 (L): H 8.126 8.126 7.859 0.267 RESID 51 (S): N 116.273 116.273 115.694 0.579 RESID 51 (S): HA 4.057 4.057 4.139 -0.082 RESID 51 (S): C 175.939 175.939 177.139 -1.200 RESID 51 (S): CA 61.429 61.429 61.034 0.395 RESID 51 (S): CB 28.648 28.648 32.388 -3.740 RESID 51 (S): H 7.917 7.917 8.293 -0.376 RESID 52 (W): N 123.132 123.132 120.382 2.750 RESID 52 (W): HA 4.597 4.597 4.076 0.521 RESID 52 (W): C 178.377 178.377 177.983 0.394 RESID 52 (W): CA 61.665 61.665 61.321 0.344 RESID 52 (W): CB 29.388 29.388 29.274 0.114 RESID 52 (W): H 8.732 8.732 8.811 -0.079 RESID 53 (Q): N 117.115 117.115 117.839 -0.724 RESID 53 (Q): HA 3.969 3.969 3.978 -0.009 RESID 53 (Q): C 177.779 177.779 178.510 -0.731 RESID 53 (Q): CA 59.332 59.332 58.794 0.538 RESID 53 (Q): CB 28.150 28.150 28.325 -0.175 RESID 53 (Q): H 8.480 8.480 7.671 0.809 RESID 54 (A): N 120.557 120.557 122.814 -2.257 RESID 54 (A): HA 4.268 4.268 4.166 0.102 RESID 54 (A): C 181.023 181.023 179.499 1.524 RESID 54 (A): CA 54.640 54.640 54.557 0.083 RESID 54 (A): CB 18.609 18.609 19.582 -0.973 RESID 54 (A): H 8.003 8.003 7.421 0.582 RESID 55 (A): N 122.442 122.442 117.716 4.726 RESID 55 (A): HA 4.117 4.117 4.310 -0.193 RESID 55 (A): C 179.069 179.069 177.906 1.163 RESID 55 (A): CA 55.478 55.478 52.052 3.426 RESID 55 (A): CB 18.235 18.235 18.578 -0.342 RESID 55 (A): H 8.283 8.283 7.601 0.682 RESID 56 (I): N 119.035 119.035 121.106 -2.071 RESID 56 (I): HA 3.811 3.811 3.915 -0.104 RESID 56 (I): C 177.968 177.968 176.867 1.101 RESID 56 (I): CA 65.950 65.950 63.969 1.981 RESID 56 (I): CB 38.315 38.315 38.725 -0.410 RESID 56 (I): H 8.682 8.682 7.602 1.080 RESID 57 (D): N 119.160 119.160 118.092 1.068 RESID 57 (D): HA 4.400 4.400 4.131 0.269 RESID 57 (D): C 179.117 179.117 176.820 2.297 RESID 57 (D): CA 53.690 53.690 56.749 -3.059 RESID 57 (D): CB 40.640 40.640 38.283 2.357 RESID 57 (D): H 8.393 8.393 8.303 0.090 RESID 58 (A): N 122.077 122.077 123.563 -1.486 RESID 58 (A): HA 4.500 4.500 4.255 0.245 RESID 58 (A): C 180.605 180.605 178.898 1.707 RESID 58 (A): CA 54.968 54.968 52.947 2.021 RESID 58 (A): CB 18.534 18.534 19.622 -1.088 RESID 58 (A): H 8.153 8.153 8.334 -0.181 RESID 59 (A): N 123.120 123.120 121.815 1.305 RESID 59 (A): HA 4.046 4.046 3.942 0.104 RESID 59 (A): C 180.385 180.385 178.156 2.229 RESID 59 (A): CA 54.929 54.929 52.431 2.498 RESID 59 (A): H 8.807 8.807 8.110 0.697 RESID 60 (R): N 119.705 119.705 121.637 -1.932 RESID 60 (R): HA 3.988 3.988 4.274 -0.286 RESID 60 (R): C 179.348 179.348 177.311 2.037 RESID 60 (R): CA 59.608 59.608 55.688 3.920 RESID 60 (R): CB 30.295 30.295 30.263 0.032 RESID 60 (R): H 8.674 8.674 8.078 0.596 RESID 61 (Q): N 119.132 119.132 119.767 -0.635 RESID 61 (Q): HA 4.096 4.096 3.979 0.117 RESID 61 (Q): C 177.615 177.615 174.437 3.178 RESID 61 (Q): CA 58.230 58.230 55.849 2.381 RESID 61 (Q): H 8.053 8.053 9.258 -1.205 RESID 62 (A): N 120.910 120.910 118.874 2.036 RESID 62 (A): HA 4.177 4.177 5.254 -1.077 RESID 62 (A): C 179.311 179.311 176.621 2.690 RESID 62 (A): CA 53.947 53.947 49.213 4.734 RESID 62 (A): CB 18.536 18.536 22.423 -3.887 RESID 62 (A): H 7.920 7.920 8.555 -0.635 RESID 63 (K): N 117.863 117.863 122.910 -5.047 RESID 63 (K): HA 4.156 4.156 4.935 -0.779 RESID 63 (K): C 178.324 178.324 176.359 1.965 RESID 63 (K): CA 57.887 57.887 53.108 4.779 RESID 63 (K): CB 31.780 31.780 31.700 0.080 RESID 63 (K): H 7.680 7.680 8.787 -1.107 RESID 64 (L): N 119.697 119.697 129.314 -9.617 RESID 64 (L): HA 4.193 4.193 4.613 -0.420 RESID 64 (L): C 178.459 178.459 178.431 0.028 RESID 64 (L): CA 56.443 56.443 54.583 1.860 RESID 64 (L): CB 42.161 42.161 43.175 -1.014 RESID 64 (L): H 7.895 7.895 8.408 -0.513 RESID 65 (M): N 117.184 117.184 119.693 -2.509 RESID 65 (M): HA 4.472 4.472 4.240 0.232 RESID 65 (M): C 177.053 177.053 175.999 1.054 RESID 65 (M): CA 55.889 55.889 60.341 -4.452 RESID 65 (M): CB 33.010 33.010 29.874 3.136 RESID 65 (M): H 7.958 7.958 9.244 -1.286 RESID 66 (G): HA 3.850 3.850 4.042 -0.192 RESID 66 (G): C 174.137 174.137 176.164 -2.027 RESID 66 (G): CA 45.590 45.590 48.102 -2.513 RESID 66 (G): CB 30.833 30.833 31.051 -0.218 RESID 67 (S): N 115.622 115.622 114.010 1.612 RESID 67 (S): HA 4.472 4.472 4.077 0.395 RESID 67 (S): C 173.300 173.300 176.835 -3.535 RESID 67 (S): CA 58.182 58.182 61.398 -3.216 RESID 67 (S): CB 64.389 64.389 62.612 1.776 RESID 67 (S): H 8.127 8.127 8.432 -0.305 RESID 68 (A): N 131.351 131.351 122.764 8.587 RESID 68 (A): HA 4.200 4.200 3.931 0.269 RESID 68 (A): C 176.792 176.792 177.216 -0.424 RESID 68 (A): CA 54.116 54.116 55.127 -1.011 RESID 68 (A): CB 20.248 20.248 19.368 0.880 RESID 68 (A): H 7.984 7.984 7.566 0.418 RESID 69 (L): N 119.986 119.986 118.469 1.517 RESID 69 (L): HA 3.350 3.350 3.841 -0.491 RESID 69 (L): C 178.468 178.468 178.352 0.116 RESID 69 (L): CA 57.919 57.919 57.752 0.167 RESID 69 (L): CB 41.000 41.000 41.356 -0.356 RESID 69 (L): H 9.062 9.062 7.588 1.474 RESID 70 (T): N 114.834 114.834 116.099 -1.265 RESID 70 (T): HA 4.100 4.100 4.028 0.072 RESID 70 (T): C 176.391 176.391 176.618 -0.227 RESID 70 (T): CA 61.833 61.833 66.149 -4.316 RESID 70 (T): CB 68.267 68.267 68.787 -0.520 RESID 70 (T): H 7.710 7.710 7.868 -0.158 RESID 71 (M): N 120.233 120.233 121.234 -1.001 RESID 71 (M): HA 3.850 3.850 4.006 -0.156 RESID 71 (M): C 178.145 178.145 177.185 0.960 RESID 71 (M): CA 58.768 58.768 58.376 0.392 RESID 71 (M): CB 31.233 31.233 32.364 -1.131 RESID 71 (M): H 7.034 7.034 7.998 -0.964 RESID 72 (M): N 118.621 118.621 114.639 3.982 RESID 72 (M): HA 3.800 3.800 4.375 -0.575 RESID 72 (M): C 178.930 178.930 177.028 1.902 RESID 72 (M): CA 56.500 56.500 56.521 -0.021 RESID 72 (M): CB 32.733 32.733 32.295 0.438 RESID 72 (M): H 7.839 7.839 7.647 0.192 RESID 73 (A): N 120.567 120.567 121.524 -0.957 RESID 73 (A): HA 4.135 4.135 4.224 -0.089 RESID 73 (A): C 179.332 179.332 178.926 0.406 RESID 73 (A): CA 54.080 54.080 53.086 0.994 RESID 73 (A): CB 18.453 18.453 18.082 0.370 RESID 73 (A): H 8.240 8.240 7.643 0.597 RESID 74 (R): N 116.784 116.784 118.695 -1.911 RESID 74 (R): HA 4.137 4.137 4.086 0.051 RESID 74 (R): C 177.511 177.511 176.983 0.528 RESID 74 (R): CA 57.596 57.596 57.556 0.040 RESID 74 (R): CB 30.406 30.406 30.434 -0.028 RESID 74 (R): H 7.382 7.382 7.804 -0.422 RESID 75 (K): N 118.548 118.548 116.112 2.436 RESID 75 (K): HA 4.306 4.306 3.935 0.371 RESID 75 (K): C 176.937 176.937 176.284 0.653 RESID 75 (K): CA 55.000 55.000 57.464 -2.464 RESID 75 (K): CB 32.750 32.750 31.721 1.029 RESID 75 (K): H 7.732 7.732 7.995 -0.263 RESID 76 (M): N 120.367 120.367 119.114 1.253 RESID 76 (M): HA 4.443 4.443 4.510 -0.067 RESID 76 (M): C 175.539 175.539 175.856 -0.317 RESID 76 (M): CA 55.500 55.500 56.628 -1.128 RESID 76 (M): CB 32.733 32.733 32.561 0.172 RESID 76 (M): H 7.863 7.863 8.431 -0.568 N HA C CA CB H RESID 3 (Q): -2.086 -0.174 0.406 -2.104 -1.621 -0.212 RESID 4 (L): 1.203 0.307 1.781 -1.504 0.850 0.033 RESID 5 (T): 0.589 0.137 1.547 -0.843 1.667 0.791 RESID 6 (E): -0.633 0.032 1.748 -0.382 -0.492 0.159 RESID 7 (E): 1.831 0.157 0.703 0.620 0.398 0.347 RESID 8 (Q): 1.571 -0.294 -0.663 -0.652 1.119 -0.629 RESID 9 (I): 2.336 -0.311 0.230 1.672 0.338 0.708 RESID 10 (A): -1.801 0.258 1.823 0.119 -0.351 0.079 RESID 11 (E): -0.154 0.174 1.817 -0.039 -0.631 -0.782 RESID 12 (F): 0.505 0.586 1.943 -1.802 -1.951 -0.066 RESID 13 (K): 3.511 1.053 0.986 0.754 0.149 1.779 RESID 14 (E): 2.340 0.233 1.130 0.254 0.339 0.195 RESID 15 (A): 0.263 0.560 -0.477 0.431 -0.379 0.278 RESID 16 (F): 0.211 -0.630 1.603 2.181 1.597 0.245 RESID 17 (S): -0.375 0.898 -1.129 0.485 0.905 0.732 RESID 18 (L): 0.736 0.088 -1.332 -0.699 -0.154 0.376 RESID 19 (F): -5.351 0.230 -1.152 -0.857 3.114 -0.257 RESID 20 (D): -3.154 -0.050 0.237 -2.382 -0.480 -0.348 RESID 21 (K): 0.592 0.051 0.840 -0.658 1.880 -0.729 RESID 22 (D): -0.394 0.175 0.415 -1.443 -0.192 0.254 RESID 23 (G): 1.061 ----- 0.241 1.056 ----- -0.397 RESID 24 (D): 1.003 -0.103 -0.105 0.787 -0.628 -0.549 RESID 25 (G): 3.287 ----- 0.298 -0.248 ----- 1.249 RESID 26 (T): 2.313 0.447 1.247 -0.143 0.544 -0.525 RESID 27 (I): 8.750 0.042 1.572 0.871 -2.126 1.799 RESID 28 (T): -0.395 -0.058 0.616 -0.637 1.720 0.507 RESID 29 (T): -1.615 -0.212 1.388 -0.223 0.179 0.382 RESID 30 (K): -0.085 0.181 1.384 -0.721 0.083 -0.366 RESID 31 (E): 2.847 -0.053 -0.100 0.475 0.462 -0.168 RESID 32 (L): -0.850 0.014 0.675 0.058 0.773 0.293 RESID 33 (G): -0.484 ----- -0.478 1.055 ----- -0.011 RESID 34 (T): -0.752 0.010 1.241 -0.523 0.419 0.161 RESID 35 (V): 1.351 -0.007 1.527 -0.273 0.481 0.578 RESID 36 (M): 0.269 0.068 1.227 -1.210 -1.023 0.058 RESID 37 (R): -2.056 0.744 2.284 -0.248 -0.589 -0.132 RESID 38 (S): 2.148 0.268 -0.965 -0.048 -0.183 -0.441 RESID 39 (L): 1.459 -0.031 0.008 -1.212 -0.697 -0.026 RESID 40 (G): 0.965 ----- 1.004 1.008 ----- -0.182 RESID 41 (Q): -2.677 -0.170 -1.769 0.591 0.492 -0.053 RESID 42 (N): -8.365 0.075 ----- ----- ----- -0.198 RESID 43 (P): ----- 0.943 1.858 -2.024 0.661 ----- RESID 44 (T): -0.927 0.049 -0.163 -1.410 2.231 0.510 RESID 45 (E): -4.026 0.061 2.036 -0.757 0.274 0.067 RESID 46 (T): 0.387 -0.469 -1.373 -2.049 1.795 0.030 RESID 47 (G): 2.060 -0.034 -2.101 -2.196 0.301 0.894 RESID 48 (A): 3.121 0.408 -1.998 -2.171 0.923 0.527 RESID 49 (A): 0.892 0.418 -1.497 -2.391 -2.446 0.600 RESID 50 (L): 0.125 -0.097 -1.686 -1.590 -0.076 0.267 RESID 51 (S): 0.579 -0.082 -1.200 0.395 -3.740 -0.376 RESID 52 (W): 2.750 0.521 0.394 0.344 0.114 -0.079 RESID 53 (Q): -0.724 -0.009 -0.731 0.538 -0.175 0.809 RESID 54 (A): -2.257 0.102 1.524 0.083 -0.973 0.582 RESID 55 (A): 4.726 -0.193 1.163 3.426 -0.342 0.682 RESID 56 (I): -2.071 -0.104 1.101 1.981 -0.410 1.080 RESID 57 (D): 1.068 0.269 2.297 -3.059 2.357 0.090 RESID 58 (A): -1.486 0.245 1.707 2.021 -1.088 -0.181 RESID 59 (A): 1.305 0.104 2.229 2.498 ----- 0.697 RESID 60 (R): -1.932 -0.286 2.037 3.920 0.032 0.596 RESID 61 (Q): -0.635 0.117 3.178 2.381 ----- -1.205 RESID 62 (A): 2.036 -1.077 2.690 4.734 -3.887 -0.635 RESID 63 (K): -5.047 -0.779 1.965 4.779 0.080 -1.107 RESID 64 (L): -9.617 -0.420 0.028 1.860 -1.014 -0.513 RESID 65 (M): -2.509 0.232 1.054 -4.452 3.136 -1.286 RESID 66 (G): ----- -0.192 -2.027 -2.513 -0.218 ----- RESID 67 (S): 1.612 0.395 -3.535 -3.216 1.776 -0.305 RESID 68 (A): 8.587 0.269 -0.424 -1.011 0.880 0.418 RESID 69 (L): 1.517 -0.491 0.116 0.167 -0.356 1.474 RESID 70 (T): -1.265 0.072 -0.227 -4.316 -0.520 -0.158 RESID 71 (M): -1.001 -0.156 0.960 0.392 -1.131 -0.964 RESID 72 (M): 3.982 -0.575 1.902 -0.021 0.438 0.192 RESID 73 (A): -0.957 -0.089 0.406 0.994 0.370 0.597 RESID 74 (R): -1.911 0.051 0.528 0.040 -0.028 -0.422 RESID 75 (K): 2.436 0.371 0.653 -2.464 1.029 -0.263 RESID 76 (M): 1.253 -0.067 -0.317 -1.128 0.172 -0.568 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 93 Average Difference: 0.071 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 104 Average Difference: -0.089 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 96 Average Difference: -0.408 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 97 Average Difference: 0.140 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 1.353 ppm Count: 86 Average Difference: -0.114 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 93 Average Difference: -0.080 +/- 0.614 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.672 -0.056 RESID 2 (D): C 175.975 175.975 175.987 -0.012 RESID 2 (D): CA 54.666 54.666 53.967 0.699 RESID 2 (D): CB 41.188 41.188 40.973 0.215 RESID 3 (Q): N 119.995 119.995 117.681 2.314 RESID 3 (Q): HA 4.383 4.383 4.409 -0.026 RESID 3 (Q): C 175.927 175.927 174.678 1.249 RESID 3 (Q): CA 52.653 52.653 54.458 -1.805 RESID 3 (Q): CB 29.234 29.234 30.091 -0.857 RESID 3 (Q): H 8.414 8.414 7.712 0.702 RESID 4 (L): N 123.586 123.586 121.377 2.209 RESID 4 (L): HA 4.670 4.670 4.063 0.607 RESID 4 (L): C 177.983 177.983 175.346 2.637 RESID 4 (L): CA 54.666 54.666 55.284 -0.618 RESID 4 (L): CB 43.532 43.532 41.596 1.936 RESID 4 (L): H 8.352 8.352 8.450 -0.098 RESID 5 (T): N 113.292 113.292 117.626 -4.334 RESID 5 (T): HA 4.470 4.470 4.382 0.088 RESID 5 (T): C 175.729 175.729 175.511 0.218 RESID 5 (T): CA 60.526 60.526 61.536 -1.010 RESID 5 (T): CB 71.541 71.541 70.036 1.505 RESID 5 (T): H 8.735 8.735 7.854 0.881 RESID 6 (E): N 120.507 120.507 120.678 -0.171 RESID 6 (E): HA 3.991 3.991 4.002 -0.011 RESID 6 (E): C 179.816 179.816 178.503 1.313 RESID 6 (E): CA 59.940 59.940 60.089 -0.149 RESID 6 (E): CB 29.234 29.234 29.739 -0.505 RESID 6 (E): H 9.060 9.060 8.824 0.236 RESID 7 (E): N 120.000 120.000 119.106 0.894 RESID 7 (E): HA 4.085 4.085 3.935 0.150 RESID 7 (E): C 179.588 179.588 178.823 0.765 RESID 7 (E): CA 59.940 59.940 60.391 -0.451 RESID 7 (E): CB 28.833 28.833 29.052 -0.219 RESID 7 (E): H 8.770 8.770 8.634 0.136 RESID 8 (Q): N 120.798 120.798 117.719 3.079 RESID 8 (Q): HA 3.830 3.830 4.132 -0.302 RESID 8 (Q): C 178.179 178.179 178.805 -0.626 RESID 8 (Q): CA 58.320 58.320 59.027 -0.707 RESID 8 (Q): CB 29.233 29.233 28.326 0.907 RESID 8 (Q): H 7.755 7.755 8.437 -0.681 RESID 9 (I): N 119.028 119.028 116.507 2.521 RESID 9 (I): HA 3.600 3.600 3.952 -0.352 RESID 9 (I): C 178.147 178.147 177.859 0.288 RESID 9 (I): CA 66.620 66.620 65.058 1.562 RESID 9 (I): CB 37.652 37.652 37.180 0.472 RESID 9 (I): H 8.253 8.253 7.524 0.729 RESID 10 (A): N 120.587 120.587 122.538 -1.951 RESID 10 (A): HA 4.140 4.140 3.908 0.232 RESID 10 (A): C 181.279 181.279 179.550 1.729 RESID 10 (A): CA 55.252 55.252 55.233 0.018 RESID 10 (A): CB 17.500 17.500 17.825 -0.325 RESID 10 (A): H 8.051 8.051 8.478 -0.427 RESID 11 (E): N 120.436 120.436 120.061 0.375 RESID 11 (E): HA 4.195 4.195 4.087 0.108 RESID 11 (E): C 180.542 180.542 178.663 1.879 RESID 11 (E): CA 59.354 59.354 59.385 -0.031 RESID 11 (E): CB 29.234 29.234 29.866 -0.632 RESID 11 (E): H 7.795 7.795 8.497 -0.702 RESID 12 (F): N 120.654 120.654 120.098 0.556 RESID 12 (F): HA 5.050 5.050 4.549 0.501 RESID 12 (F): C 179.155 179.155 177.343 1.812 RESID 12 (F): CA 58.760 58.760 60.916 -2.156 RESID 12 (F): CB 37.000 37.000 38.862 -1.863 RESID 12 (F): H 8.541 8.541 8.700 -0.159 RESID 13 (K): N 123.600 123.600 119.909 3.691 RESID 13 (K): HA 3.993 3.993 3.065 0.928 RESID 13 (K): C 179.523 179.523 178.732 0.791 RESID 13 (K): CA 59.940 59.940 58.759 1.181 RESID 13 (K): CB 31.733 31.733 31.493 0.240 RESID 13 (K): H 9.279 9.279 7.755 1.524 RESID 14 (E): N 121.150 121.150 118.703 2.447 RESID 14 (E): HA 4.121 4.121 3.963 0.158 RESID 14 (E): C 179.859 179.859 178.841 1.018 RESID 14 (E): CA 59.354 59.354 59.216 0.138 RESID 14 (E): CB 29.733 29.733 29.288 0.445 RESID 14 (E): H 8.036 8.036 7.945 0.091 RESID 15 (A): N 122.010 122.010 122.154 -0.144 RESID 15 (A): HA 4.349 4.349 3.882 0.467 RESID 15 (A): C 178.785 178.785 179.431 -0.646 RESID 15 (A): CA 55.252 55.252 54.999 0.253 RESID 15 (A): CB 18.000 18.000 18.397 -0.397 RESID 15 (A): H 8.034 8.034 7.957 0.077 RESID 16 (F): N 119.032 119.032 118.880 0.152 RESID 16 (F): HA 3.300 3.300 3.851 -0.551 RESID 16 (F): C 178.534 178.534 177.179 1.355 RESID 16 (F): CA 62.000 62.000 60.969 1.031 RESID 16 (F): CB 40.000 40.000 38.865 1.135 RESID 16 (F): H 8.633 8.633 8.583 0.050 RESID 17 (S): N 113.786 113.786 114.437 -0.651 RESID 17 (S): HA 4.100 4.100 3.586 0.514 RESID 17 (S): C 174.639 174.639 176.074 -1.435 RESID 17 (S): CA 61.500 61.500 60.891 0.609 RESID 17 (S): CB 63.500 63.500 62.938 0.562 RESID 17 (S): H 8.215 8.215 8.101 0.114 RESID 18 (L): N 120.113 120.113 119.606 0.507 RESID 18 (L): HA 3.880 3.880 3.754 0.126 RESID 18 (L): C 177.151 177.151 178.700 -1.549 RESID 18 (L): CA 56.500 56.500 57.583 -1.083 RESID 18 (L): CB 41.500 41.500 41.560 -0.060 RESID 18 (L): H 7.417 7.417 7.521 -0.104 RESID 19 (F): N 112.070 112.070 117.576 -5.506 RESID 19 (F): HA 4.400 4.400 4.124 0.276 RESID 19 (F): C 175.699 175.699 176.893 -1.194 RESID 19 (F): CA 58.400 58.400 59.794 -1.394 RESID 19 (F): CB 41.900 41.900 38.758 3.142 RESID 19 (F): H 7.043 7.043 7.478 -0.435 RESID 20 (D): N 116.223 116.223 119.481 -3.258 RESID 20 (D): HA 4.600 4.600 4.722 -0.122 RESID 20 (D): C 177.625 177.625 177.264 0.361 RESID 20 (D): CA 52.322 52.322 54.082 -1.760 RESID 20 (D): CB 39.430 39.430 39.305 0.125 RESID 20 (D): H 7.484 7.484 7.683 -0.199 RESID 21 (K): N 124.544 124.544 122.523 2.021 RESID 21 (K): HA 4.000 4.000 3.916 0.084 RESID 21 (K): C 178.513 178.513 177.749 0.764 RESID 21 (K): CA 57.700 57.700 58.303 -0.603 RESID 21 (K): CB 34.200 34.200 31.940 2.260 RESID 21 (K): H 7.601 7.601 8.563 -0.963 RESID 22 (D): N 114.320 114.320 115.134 -0.814 RESID 22 (D): HA 4.634 4.634 4.454 0.180 RESID 22 (D): C 178.039 178.039 177.639 0.400 RESID 22 (D): CA 52.908 52.908 54.085 -1.177 RESID 22 (D): CB 40.016 40.016 39.855 0.161 RESID 22 (D): H 8.241 8.241 8.204 0.037 RESID 23 (G): N 109.478 109.478 109.185 0.293 RESID 23 (G): C 175.427 175.427 174.855 0.572 RESID 23 (G): CA 47.048 47.048 45.910 1.137 RESID 23 (G): H 7.680 7.680 8.126 -0.446 RESID 24 (D): N 121.007 121.007 120.136 0.871 RESID 24 (D): HA 4.500 4.500 4.582 -0.082 RESID 24 (D): C 177.660 177.660 177.738 -0.078 RESID 24 (D): CA 54.080 54.080 53.261 0.819 RESID 24 (D): CB 40.602 40.602 41.226 -0.624 RESID 24 (D): H 8.523 8.523 8.459 0.064 RESID 25 (G): N 112.961 112.961 109.514 3.447 RESID 25 (G): C 174.198 174.198 173.664 0.534 RESID 25 (G): CA 45.290 45.290 45.547 -0.257 RESID 25 (G): H 10.539 10.539 9.080 1.459 RESID 26 (T): N 112.593 112.593 109.657 2.936 RESID 26 (T): HA 5.560 5.560 4.740 0.820 RESID 26 (T): C 173.991 173.991 172.455 1.536 RESID 26 (T): CA 59.500 59.500 59.483 0.017 RESID 26 (T): CB 73.299 73.299 72.526 0.773 RESID 26 (T): H 8.304 8.304 8.598 -0.294 RESID 27 (I): N 126.868 126.868 120.375 6.493 RESID 27 (I): HA 4.750 4.750 4.943 -0.193 RESID 27 (I): C 176.338 176.338 175.570 0.768 RESID 27 (I): CA 61.112 61.112 59.474 1.638 RESID 27 (I): CB 40.000 40.000 41.691 -1.691 RESID 27 (I): H 9.988 9.988 8.029 1.959 RESID 28 (T): N 116.237 116.237 120.607 -4.370 RESID 28 (T): HA 4.850 4.850 4.955 -0.105 RESID 28 (T): C 176.422 176.422 176.153 0.269 RESID 28 (T): CA 59.000 59.000 60.481 -1.481 RESID 28 (T): CB 72.713 72.713 71.995 0.718 RESID 28 (T): H 8.233 8.233 8.304 -0.071 RESID 29 (T): N 114.660 114.660 117.385 -2.725 RESID 29 (T): HA 3.800 3.800 3.913 -0.113 RESID 29 (T): C 177.772 177.772 176.382 1.390 RESID 29 (T): CA 66.767 66.767 66.368 0.399 RESID 29 (T): CB 68.611 68.611 68.474 0.137 RESID 29 (T): H 9.316 9.316 8.990 0.326 RESID 30 (K): N 121.300 121.300 122.326 -1.026 RESID 30 (K): HA 4.128 4.128 4.136 -0.008 RESID 30 (K): C 180.194 180.194 178.976 1.218 RESID 30 (K): CA 59.354 59.354 59.874 -0.520 RESID 30 (K): CB 32.164 32.164 31.855 0.309 RESID 30 (K): H 7.900 7.900 8.348 -0.448 RESID 31 (E): N 122.184 122.184 119.724 2.460 RESID 31 (E): HA 4.000 4.000 4.021 -0.021 RESID 31 (E): C 178.964 178.964 178.964 0.000 RESID 31 (E): CA 59.940 59.940 59.751 0.189 RESID 31 (E): CB 29.820 29.820 29.350 0.470 RESID 31 (E): H 7.900 7.900 8.273 -0.373 RESID 32 (L): N 120.000 120.000 120.493 -0.493 RESID 32 (L): HA 4.150 4.150 4.195 -0.045 RESID 32 (L): C 179.190 179.190 178.791 0.399 RESID 32 (L): CA 58.182 58.182 58.005 0.177 RESID 32 (L): CB 42.360 42.360 41.622 0.738 RESID 32 (L): H 8.600 8.600 8.242 0.358 RESID 33 (G): N 105.412 105.412 105.953 -0.541 RESID 33 (G): C 175.371 175.371 175.846 -0.475 RESID 33 (G): CA 48.806 48.806 47.726 1.080 RESID 33 (G): H 8.730 8.730 8.633 0.097 RESID 34 (T): N 118.762 118.762 119.472 -0.710 RESID 34 (T): HA 3.950 3.950 3.941 0.009 RESID 34 (T): C 177.681 177.681 176.428 1.253 RESID 34 (T): CA 66.767 66.767 67.118 -0.351 RESID 34 (T): CB 69.197 69.197 68.740 0.457 RESID 34 (T): H 8.104 8.104 8.092 0.012 RESID 35 (V): N 122.943 122.943 122.280 0.663 RESID 35 (V): HA 3.670 3.670 3.801 -0.131 RESID 35 (V): C 179.691 179.691 178.573 1.118 RESID 35 (V): CA 66.567 66.567 66.615 -0.048 RESID 35 (V): CB 31.833 31.833 31.248 0.585 RESID 35 (V): H 8.230 8.230 7.709 0.521 RESID 36 (M): N 118.074 118.074 118.226 -0.152 RESID 36 (M): HA 4.124 4.124 4.101 0.023 RESID 36 (M): C 179.518 179.518 178.338 1.180 RESID 36 (M): CA 58.400 58.400 59.651 -1.251 RESID 36 (M): CB 31.233 31.233 32.342 -1.109 RESID 36 (M): H 8.746 8.746 8.438 0.308 RESID 37 (R): N 118.931 118.931 120.266 -1.335 RESID 37 (R): HA 4.850 4.850 4.091 0.759 RESID 37 (R): C 181.608 181.608 179.377 2.231 RESID 37 (R): CA 59.354 59.354 59.457 -0.103 RESID 37 (R): CB 29.820 29.820 30.560 -0.740 RESID 37 (R): H 8.559 8.559 8.594 -0.035 RESID 38 (S): N 119.164 119.164 117.146 2.018 RESID 38 (S): HA 4.445 4.445 4.220 0.225 RESID 38 (S): C 175.212 175.212 175.858 -0.646 RESID 38 (S): CA 61.698 61.698 61.353 0.345 RESID 38 (S): CB 62.733 62.733 62.684 0.049 RESID 38 (S): H 8.075 8.075 8.553 -0.478 RESID 39 (L): N 120.667 120.667 120.347 0.320 RESID 39 (L): HA 4.230 4.230 4.404 -0.174 RESID 39 (L): C 177.740 177.740 177.603 0.137 RESID 39 (L): CA 54.303 54.303 54.969 -0.666 RESID 39 (L): CB 41.774 41.774 42.112 -0.338 RESID 39 (L): H 7.419 7.419 7.277 0.142 RESID 40 (G): N 107.175 107.175 106.558 0.617 RESID 40 (G): C 174.723 174.723 174.181 0.542 RESID 40 (G): CA 45.500 45.500 44.640 0.860 RESID 40 (G): H 7.900 7.900 8.078 -0.178 RESID 41 (Q): N 117.918 117.918 119.887 -1.969 RESID 41 (Q): HA 4.130 4.130 4.302 -0.172 RESID 41 (Q): C 174.428 174.428 176.342 -1.914 RESID 41 (Q): CA 55.000 55.000 55.280 -0.280 RESID 41 (Q): CB 29.820 29.820 29.387 0.433 RESID 41 (Q): H 7.746 7.746 7.681 0.065 RESID 42 (N): N 119.000 119.000 123.542 -4.542 RESID 42 (N): HA 4.600 4.600 4.580 0.020 RESID 42 (N): H 8.250 8.250 8.647 -0.397 RESID 43 (P): HA 5.200 5.200 4.376 0.824 RESID 43 (P): C 177.909 177.909 176.037 1.872 RESID 43 (P): CA 62.284 62.284 63.798 -1.514 RESID 43 (P): CB 31.733 31.733 31.933 -0.200 RESID 44 (T): N 113.390 113.390 118.734 -5.344 RESID 44 (T): HA 4.450 4.450 4.435 0.015 RESID 44 (T): C 175.483 175.483 175.106 0.377 RESID 44 (T): CA 60.526 60.526 62.470 -1.944 RESID 44 (T): CB 71.541 71.541 69.016 2.525 RESID 44 (T): H 8.982 8.982 8.268 0.714 RESID 45 (E): N 120.632 120.632 124.143 -3.511 RESID 45 (E): HA 3.950 3.950 4.019 -0.069 RESID 45 (E): C 179.348 179.348 176.905 2.443 RESID 45 (E): CA 59.000 59.000 59.334 -0.334 RESID 45 (E): CB 29.733 29.733 29.566 0.167 RESID 45 (E): H 8.854 8.854 8.668 0.186 RESID 46 (T): N 121.035 121.035 121.080 -0.045 RESID 46 (T): HA 4.121 4.121 4.556 -0.435 RESID 46 (T): C 175.463 175.463 176.951 -1.488 RESID 46 (T): CA 62.324 62.324 64.598 -2.274 RESID 46 (T): CB 70.088 70.088 68.270 1.817 RESID 46 (T): H 8.295 8.295 8.308 -0.013 RESID 47 (G): N 111.232 111.232 108.208 3.024 RESID 47 (G): HA 3.937 3.937 4.039 -0.102 RESID 47 (G): C 174.998 174.998 177.466 -2.468 RESID 47 (G): CA 45.921 45.921 47.860 -1.939 RESID 47 (G): CB 29.820 29.820 29.231 0.589 RESID 47 (G): H 8.720 8.720 7.595 1.125 RESID 48 (A): N 124.417 124.417 121.545 2.872 RESID 48 (A): HA 4.282 4.282 3.978 0.304 RESID 48 (A): C 177.866 177.866 179.801 -1.935 RESID 48 (A): CA 53.825 53.825 55.191 -1.366 RESID 48 (A): CB 19.387 19.387 17.824 1.563 RESID 48 (A): H 8.365 8.365 7.699 0.666 RESID 49 (A): N 122.129 122.129 121.439 0.690 RESID 49 (A): HA 4.246 4.246 3.825 0.421 RESID 49 (A): C 178.647 178.647 180.042 -1.395 RESID 49 (A): CA 53.171 53.171 55.663 -2.492 RESID 49 (A): CB 16.149 16.149 18.548 -2.399 RESID 49 (A): H 8.318 8.318 7.848 0.470 RESID 50 (L): N 120.817 120.817 120.706 0.111 RESID 50 (L): HA 4.125 4.125 4.179 -0.054 RESID 50 (L): C 177.367 177.367 179.041 -1.674 RESID 50 (L): CA 55.726 55.726 57.318 -1.591 RESID 50 (L): CB 42.100 42.100 42.109 -0.009 RESID 50 (L): H 8.126 8.126 7.645 0.481 RESID 51 (S): N 116.273 116.273 115.331 0.942 RESID 51 (S): HA 4.057 4.057 4.068 -0.011 RESID 51 (S): C 175.939 175.939 177.023 -1.084 RESID 51 (S): CA 61.429 61.429 62.555 -1.126 RESID 51 (S): CB 28.648 28.648 32.969 -4.321 RESID 51 (S): H 7.917 7.917 7.786 0.131 RESID 52 (W): N 123.132 123.132 120.603 2.529 RESID 52 (W): HA 4.597 4.597 3.983 0.614 RESID 52 (W): C 178.377 178.377 177.854 0.523 RESID 52 (W): CA 61.665 61.665 61.930 -0.265 RESID 52 (W): CB 29.388 29.388 28.963 0.425 RESID 52 (W): H 8.732 8.732 8.887 -0.155 RESID 53 (Q): N 117.115 117.115 118.018 -0.903 RESID 53 (Q): HA 3.969 3.969 3.946 0.023 RESID 53 (Q): C 177.779 177.779 177.425 0.354 RESID 53 (Q): CA 59.332 59.332 59.217 0.115 RESID 53 (Q): CB 28.150 28.150 28.571 -0.421 RESID 53 (Q): H 8.480 8.480 7.990 0.490 RESID 54 (A): N 120.557 120.557 120.521 0.036 RESID 54 (A): HA 4.268 4.268 4.246 0.022 RESID 54 (A): C 181.023 181.023 178.796 2.227 RESID 54 (A): CA 54.640 54.640 53.326 1.314 RESID 54 (A): CB 18.609 18.609 19.732 -1.123 RESID 54 (A): H 8.003 8.003 7.327 0.676 RESID 55 (A): N 122.442 122.442 121.326 1.116 RESID 55 (A): HA 4.117 4.117 3.988 0.129 RESID 55 (A): C 179.069 179.069 177.959 1.110 RESID 55 (A): CA 55.478 55.478 55.058 0.420 RESID 55 (A): CB 18.235 18.235 19.290 -1.055 RESID 55 (A): H 8.283 8.283 7.810 0.473 RESID 56 (I): N 119.035 119.035 119.997 -0.962 RESID 56 (I): HA 3.811 3.811 3.874 -0.063 RESID 56 (I): C 177.968 177.968 176.789 1.179 RESID 56 (I): CA 65.950 65.950 62.890 3.060 RESID 56 (I): CB 38.315 38.315 38.828 -0.513 RESID 56 (I): H 8.682 8.682 7.658 1.024 RESID 57 (D): N 119.160 119.160 126.819 -7.659 RESID 57 (D): HA 4.400 4.400 4.484 -0.084 RESID 57 (D): C 179.117 179.117 177.088 2.029 RESID 57 (D): CA 53.690 53.690 55.963 -2.273 RESID 57 (D): CB 40.640 40.640 41.206 -0.567 RESID 57 (D): H 8.393 8.393 8.973 -0.580 RESID 58 (A): N 122.077 122.077 118.304 3.773 RESID 58 (A): HA 4.500 4.500 4.404 0.096 RESID 58 (A): C 180.605 180.605 177.849 2.756 RESID 58 (A): CA 54.968 54.968 51.817 3.151 RESID 58 (A): CB 18.534 18.534 19.721 -1.187 RESID 58 (A): H 8.153 8.153 7.824 0.329 RESID 59 (A): N 123.120 123.120 122.259 0.861 RESID 59 (A): HA 4.046 4.046 3.938 0.108 RESID 59 (A): C 180.385 180.385 177.809 2.576 RESID 59 (A): CA 54.929 54.929 52.747 2.182 RESID 59 (A): H 8.807 8.807 8.221 0.586 RESID 60 (R): N 119.705 119.705 120.493 -0.788 RESID 60 (R): HA 3.988 3.988 4.212 -0.224 RESID 60 (R): C 179.348 179.348 177.447 1.901 RESID 60 (R): CA 59.608 59.608 56.714 2.894 RESID 60 (R): CB 30.295 30.295 30.577 -0.282 RESID 60 (R): H 8.674 8.674 8.913 -0.239 RESID 61 (Q): N 119.132 119.132 117.735 1.397 RESID 61 (Q): HA 4.096 4.096 3.962 0.134 RESID 61 (Q): C 177.615 177.615 174.616 2.999 RESID 61 (Q): CA 58.230 58.230 55.813 2.417 RESID 61 (Q): H 8.053 8.053 8.641 -0.588 RESID 62 (A): N 120.910 120.910 118.243 2.667 RESID 62 (A): HA 4.177 4.177 5.361 -1.184 RESID 62 (A): C 179.311 179.311 175.939 3.372 RESID 62 (A): CA 53.947 53.947 49.173 4.774 RESID 62 (A): CB 18.536 18.536 22.402 -3.866 RESID 62 (A): H 7.920 7.920 8.601 -0.681 RESID 63 (K): N 117.863 117.863 121.934 -4.071 RESID 63 (K): HA 4.156 4.156 4.553 -0.397 RESID 63 (K): C 178.324 178.324 175.862 2.462 RESID 63 (K): CA 57.887 57.887 53.356 4.531 RESID 63 (K): CB 31.780 31.780 32.339 -0.559 RESID 63 (K): H 7.680 7.680 8.515 -0.835 RESID 64 (L): N 119.697 119.697 128.486 -8.789 RESID 64 (L): HA 4.193 4.193 4.175 0.018 RESID 64 (L): C 178.459 178.459 178.374 0.085 RESID 64 (L): CA 56.443 56.443 54.269 2.174 RESID 64 (L): CB 42.161 42.161 43.042 -0.881 RESID 64 (L): H 7.895 7.895 8.437 -0.542 RESID 65 (M): N 117.184 117.184 118.124 -0.940 RESID 65 (M): HA 4.472 4.472 4.428 0.044 RESID 65 (M): C 177.053 177.053 176.212 0.841 RESID 65 (M): CA 55.889 55.889 60.749 -4.861 RESID 65 (M): CB 33.010 33.010 29.524 3.486 RESID 65 (M): H 7.958 7.958 8.148 -0.190 RESID 66 (G): HA 3.850 3.850 4.111 -0.261 RESID 66 (G): C 174.137 174.137 176.189 -2.052 RESID 66 (G): CA 45.590 45.590 47.916 -2.326 RESID 66 (G): CB 30.833 30.833 30.932 -0.099 RESID 67 (S): N 115.622 115.622 113.462 2.160 RESID 67 (S): HA 4.472 4.472 4.151 0.321 RESID 67 (S): C 173.300 173.300 176.878 -3.578 RESID 67 (S): CA 58.182 58.182 61.327 -3.145 RESID 67 (S): CB 64.389 64.389 62.345 2.044 RESID 67 (S): H 8.127 8.127 8.497 -0.370 RESID 68 (A): N 131.351 131.351 123.280 8.071 RESID 68 (A): HA 4.200 4.200 4.001 0.199 RESID 68 (A): C 176.792 176.792 177.595 -0.803 RESID 68 (A): CA 54.116 54.116 55.195 -1.079 RESID 68 (A): CB 20.248 20.248 19.385 0.863 RESID 68 (A): H 7.984 7.984 7.576 0.408 RESID 69 (L): N 119.986 119.986 118.931 1.055 RESID 69 (L): HA 3.350 3.350 3.999 -0.649 RESID 69 (L): C 178.468 178.468 178.598 -0.130 RESID 69 (L): CA 57.919 57.919 57.937 -0.018 RESID 69 (L): CB 41.000 41.000 41.535 -0.535 RESID 69 (L): H 9.062 9.062 8.078 0.984 RESID 70 (T): N 114.834 114.834 116.105 -1.271 RESID 70 (T): HA 4.100 4.100 4.019 0.081 RESID 70 (T): C 176.391 176.391 176.347 0.044 RESID 70 (T): CA 61.833 61.833 66.249 -4.416 RESID 70 (T): CB 68.267 68.267 68.963 -0.696 RESID 70 (T): H 7.710 7.710 7.798 -0.088 RESID 71 (M): N 120.233 120.233 120.267 -0.034 RESID 71 (M): HA 3.850 3.850 4.036 -0.186 RESID 71 (M): C 178.145 178.145 177.194 0.951 RESID 71 (M): CA 58.768 58.768 58.320 0.448 RESID 71 (M): CB 31.233 31.233 32.551 -1.318 RESID 71 (M): H 7.034 7.034 7.980 -0.946 RESID 72 (M): N 118.621 118.621 114.010 4.611 RESID 72 (M): HA 3.800 3.800 4.410 -0.610 RESID 72 (M): C 178.930 178.930 177.867 1.063 RESID 72 (M): CA 56.500 56.500 56.447 0.053 RESID 72 (M): CB 32.733 32.733 32.404 0.329 RESID 72 (M): H 7.839 7.839 7.633 0.206 RESID 73 (A): N 120.567 120.567 124.250 -3.683 RESID 73 (A): HA 4.135 4.135 4.320 -0.185 RESID 73 (A): C 179.332 179.332 179.241 0.091 RESID 73 (A): CA 54.080 54.080 54.429 -0.349 RESID 73 (A): CB 18.453 18.453 18.468 -0.015 RESID 73 (A): H 8.240 8.240 7.769 0.471 RESID 74 (R): N 116.784 116.784 116.525 0.259 RESID 74 (R): HA 4.137 4.137 4.114 0.023 RESID 74 (R): C 177.511 177.511 176.713 0.798 RESID 74 (R): CA 57.596 57.596 55.779 1.817 RESID 74 (R): CB 30.406 30.406 29.126 1.280 RESID 74 (R): H 7.382 7.382 7.488 -0.106 RESID 75 (K): N 118.548 118.548 121.347 -2.799 RESID 75 (K): HA 4.306 4.306 3.963 0.343 RESID 75 (K): C 176.937 176.937 176.884 0.053 RESID 75 (K): CA 55.000 55.000 56.887 -1.887 RESID 75 (K): CB 32.750 32.750 33.468 -0.718 RESID 75 (K): H 7.732 7.732 7.517 0.215 RESID 76 (M): N 120.367 120.367 119.426 0.941 RESID 76 (M): HA 4.443 4.443 4.291 0.152 RESID 76 (M): C 175.539 175.539 176.150 -0.611 RESID 76 (M): CA 55.500 55.500 56.851 -1.351 RESID 76 (M): CB 32.733 32.733 32.619 0.114 RESID 76 (M): H 7.863 7.863 8.332 -0.469 N HA C CA CB H RESID 3 (Q): 2.314 -0.026 1.249 -1.805 -0.857 0.702 RESID 4 (L): 2.209 0.607 2.637 -0.618 1.936 -0.098 RESID 5 (T): -4.334 0.088 0.218 -1.010 1.505 0.881 RESID 6 (E): -0.171 -0.011 1.313 -0.149 -0.505 0.236 RESID 7 (E): 0.894 0.150 0.765 -0.451 -0.219 0.136 RESID 8 (Q): 3.079 -0.302 -0.626 -0.707 0.907 -0.681 RESID 9 (I): 2.521 -0.352 0.288 1.562 0.472 0.729 RESID 10 (A): -1.951 0.232 1.729 0.018 -0.325 -0.427 RESID 11 (E): 0.375 0.108 1.879 -0.031 -0.632 -0.702 RESID 12 (F): 0.556 0.501 1.812 -2.156 -1.863 -0.159 RESID 13 (K): 3.691 0.928 0.791 1.181 0.240 1.524 RESID 14 (E): 2.447 0.158 1.018 0.138 0.445 0.091 RESID 15 (A): -0.144 0.467 -0.646 0.253 -0.397 0.077 RESID 16 (F): 0.152 -0.551 1.355 1.031 1.135 0.050 RESID 17 (S): -0.651 0.514 -1.435 0.609 0.562 0.114 RESID 18 (L): 0.507 0.126 -1.549 -1.083 -0.060 -0.104 RESID 19 (F): -5.506 0.276 -1.194 -1.394 3.142 -0.435 RESID 20 (D): -3.258 -0.122 0.361 -1.760 0.125 -0.199 RESID 21 (K): 2.021 0.084 0.764 -0.603 2.260 -0.963 RESID 22 (D): -0.814 0.180 0.400 -1.177 0.161 0.037 RESID 23 (G): 0.293 ----- 0.572 1.137 ----- -0.446 RESID 24 (D): 0.871 -0.082 -0.078 0.819 -0.624 0.064 RESID 25 (G): 3.447 ----- 0.534 -0.257 ----- 1.459 RESID 26 (T): 2.936 0.820 1.536 0.017 0.773 -0.294 RESID 27 (I): 6.493 -0.193 0.768 1.638 -1.691 1.959 RESID 28 (T): -4.370 -0.105 0.269 -1.481 0.718 -0.071 RESID 29 (T): -2.725 -0.113 1.390 0.399 0.137 0.326 RESID 30 (K): -1.026 -0.008 1.218 -0.520 0.309 -0.448 RESID 31 (E): 2.460 -0.021 0.000 0.189 0.470 -0.373 RESID 32 (L): -0.493 -0.045 0.399 0.177 0.738 0.358 RESID 33 (G): -0.541 ----- -0.475 1.080 ----- 0.097 RESID 34 (T): -0.710 0.009 1.253 -0.351 0.457 0.012 RESID 35 (V): 0.663 -0.131 1.118 -0.048 0.585 0.521 RESID 36 (M): -0.152 0.023 1.180 -1.251 -1.109 0.308 RESID 37 (R): -1.335 0.759 2.231 -0.103 -0.740 -0.035 RESID 38 (S): 2.018 0.225 -0.646 0.345 0.049 -0.478 RESID 39 (L): 0.320 -0.174 0.137 -0.666 -0.338 0.142 RESID 40 (G): 0.617 ----- 0.542 0.860 ----- -0.178 RESID 41 (Q): -1.969 -0.172 -1.914 -0.280 0.433 0.065 RESID 42 (N): -4.542 0.020 ----- ----- ----- -0.397 RESID 43 (P): ----- 0.824 1.872 -1.514 -0.200 ----- RESID 44 (T): -5.344 0.015 0.377 -1.944 2.525 0.714 RESID 45 (E): -3.511 -0.069 2.443 -0.334 0.167 0.186 RESID 46 (T): -0.045 -0.435 -1.488 -2.274 1.817 -0.013 RESID 47 (G): 3.024 -0.102 -2.468 -1.939 0.589 1.125 RESID 48 (A): 2.872 0.304 -1.935 -1.366 1.563 0.666 RESID 49 (A): 0.690 0.421 -1.395 -2.492 -2.399 0.470 RESID 50 (L): 0.111 -0.054 -1.674 -1.591 -0.009 0.481 RESID 51 (S): 0.942 -0.011 -1.084 -1.126 -4.321 0.131 RESID 52 (W): 2.529 0.614 0.523 -0.265 0.425 -0.155 RESID 53 (Q): -0.903 0.023 0.354 0.115 -0.421 0.490 RESID 54 (A): 0.036 0.022 2.227 1.314 -1.123 0.676 RESID 55 (A): 1.116 0.129 1.110 0.420 -1.055 0.473 RESID 56 (I): -0.962 -0.063 1.179 3.060 -0.513 1.024 RESID 57 (D): -7.659 -0.084 2.029 -2.273 -0.567 -0.580 RESID 58 (A): 3.773 0.096 2.756 3.151 -1.187 0.329 RESID 59 (A): 0.861 0.108 2.576 2.182 ----- 0.586 RESID 60 (R): -0.788 -0.224 1.901 2.894 -0.282 -0.239 RESID 61 (Q): 1.397 0.134 2.999 2.417 ----- -0.588 RESID 62 (A): 2.667 -1.184 3.372 4.774 -3.866 -0.681 RESID 63 (K): -4.071 -0.397 2.462 4.531 -0.559 -0.835 RESID 64 (L): -8.789 0.018 0.085 2.174 -0.881 -0.542 RESID 65 (M): -0.940 0.044 0.841 -4.861 3.486 -0.190 RESID 66 (G): ----- -0.261 -2.052 -2.326 -0.099 ----- RESID 67 (S): 2.160 0.321 -3.578 -3.145 2.044 -0.370 RESID 68 (A): 8.071 0.199 -0.803 -1.079 0.863 0.408 RESID 69 (L): 1.055 -0.649 -0.130 -0.018 -0.535 0.984 RESID 70 (T): -1.271 0.081 0.044 -4.416 -0.696 -0.088 RESID 71 (M): -0.034 -0.186 0.951 0.448 -1.318 -0.946 RESID 72 (M): 4.611 -0.610 1.063 0.053 0.329 0.206 RESID 73 (A): -3.683 -0.185 0.091 -0.349 -0.015 0.471 RESID 74 (R): 0.259 0.023 0.798 1.817 1.280 -0.106 RESID 75 (K): -2.799 0.343 0.053 -1.887 -0.718 0.215 RESID 76 (M): 0.941 0.152 -0.611 -1.351 0.114 -0.469 DATA CS_STAT_INFO N RMS: 3.656 ppm Count: 93 Average Difference: 0.134 +/- 3.673 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 104 Average Difference: -0.082 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 96 Average Difference: -0.436 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 1.674 ppm Count: 97 Average Difference: 0.167 +/- 1.674 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 86 Average Difference: -0.032 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 93 Average Difference: -0.095 +/- 0.601 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.886 -0.270 RESID 2 (D): C 175.975 175.975 174.987 0.988 RESID 2 (D): CA 54.666 54.666 54.328 0.338 RESID 2 (D): CB 41.188 41.188 40.326 0.862 RESID 3 (Q): N 119.995 119.995 123.031 -3.036 RESID 3 (Q): HA 4.383 4.383 4.391 -0.008 RESID 3 (Q): C 175.927 175.927 174.829 1.098 RESID 3 (Q): CA 52.653 52.653 55.626 -2.973 RESID 3 (Q): CB 29.234 29.234 29.940 -0.706 RESID 3 (Q): H 8.414 8.414 8.320 0.094 RESID 4 (L): N 123.586 123.586 120.958 2.628 RESID 4 (L): HA 4.670 4.670 4.017 0.653 RESID 4 (L): C 177.983 177.983 174.981 3.002 RESID 4 (L): CA 54.666 54.666 55.916 -1.250 RESID 4 (L): CB 43.532 43.532 42.341 1.191 RESID 4 (L): H 8.352 8.352 8.530 -0.178 RESID 5 (T): N 113.292 113.292 111.210 2.082 RESID 5 (T): HA 4.470 4.470 4.500 -0.029 RESID 5 (T): C 175.729 175.729 174.208 1.521 RESID 5 (T): CA 60.526 60.526 61.462 -0.936 RESID 5 (T): CB 71.541 71.541 70.776 0.765 RESID 5 (T): H 8.735 8.735 7.942 0.793 RESID 6 (E): N 120.507 120.507 122.835 -2.328 RESID 6 (E): HA 3.991 3.991 4.011 -0.020 RESID 6 (E): C 179.816 179.816 178.197 1.619 RESID 6 (E): CA 59.940 59.940 60.179 -0.239 RESID 6 (E): CB 29.234 29.234 29.609 -0.375 RESID 6 (E): H 9.060 9.060 8.760 0.300 RESID 7 (E): N 120.000 120.000 118.029 1.971 RESID 7 (E): HA 4.085 4.085 3.854 0.231 RESID 7 (E): C 179.588 179.588 178.521 1.067 RESID 7 (E): CA 59.940 59.940 59.710 0.230 RESID 7 (E): CB 28.833 28.833 28.285 0.548 RESID 7 (E): H 8.770 8.770 8.655 0.115 RESID 8 (Q): N 120.798 120.798 118.317 2.481 RESID 8 (Q): HA 3.830 3.830 4.100 -0.270 RESID 8 (Q): C 178.179 178.179 178.787 -0.608 RESID 8 (Q): CA 58.320 58.320 58.894 -0.574 RESID 8 (Q): CB 29.233 29.233 28.136 1.097 RESID 8 (Q): H 7.755 7.755 8.470 -0.715 RESID 9 (I): N 119.028 119.028 115.906 3.122 RESID 9 (I): HA 3.600 3.600 3.971 -0.371 RESID 9 (I): C 178.147 178.147 177.794 0.353 RESID 9 (I): CA 66.620 66.620 64.894 1.726 RESID 9 (I): CB 37.652 37.652 37.135 0.517 RESID 9 (I): H 8.253 8.253 7.493 0.760 RESID 10 (A): N 120.587 120.587 123.181 -2.594 RESID 10 (A): HA 4.140 4.140 3.827 0.313 RESID 10 (A): C 181.279 181.279 179.662 1.617 RESID 10 (A): CA 55.252 55.252 55.524 -0.272 RESID 10 (A): CB 17.500 17.500 18.183 -0.683 RESID 10 (A): H 8.051 8.051 7.890 0.161 RESID 11 (E): N 120.436 120.436 119.335 1.101 RESID 11 (E): HA 4.195 4.195 4.082 0.113 RESID 11 (E): C 180.542 180.542 179.118 1.424 RESID 11 (E): CA 59.354 59.354 59.327 0.027 RESID 11 (E): CB 29.234 29.234 29.291 -0.057 RESID 11 (E): H 7.795 7.795 8.604 -0.809 RESID 12 (F): N 120.654 120.654 120.663 -0.009 RESID 12 (F): HA 5.050 5.050 4.411 0.639 RESID 12 (F): C 179.155 179.155 177.249 1.906 RESID 12 (F): CA 58.760 58.760 60.888 -2.128 RESID 12 (F): CB 37.000 37.000 38.743 -1.743 RESID 12 (F): H 8.541 8.541 8.447 0.094 RESID 13 (K): N 123.600 123.600 119.868 3.732 RESID 13 (K): HA 3.993 3.993 3.255 0.738 RESID 13 (K): C 179.523 179.523 178.763 0.760 RESID 13 (K): CA 59.940 59.940 58.987 0.953 RESID 13 (K): CB 31.733 31.733 31.692 0.041 RESID 13 (K): H 9.279 9.279 7.585 1.694 RESID 14 (E): N 121.150 121.150 119.413 1.737 RESID 14 (E): HA 4.121 4.121 3.971 0.150 RESID 14 (E): C 179.859 179.859 178.750 1.109 RESID 14 (E): CA 59.354 59.354 59.302 0.052 RESID 14 (E): CB 29.733 29.733 29.491 0.242 RESID 14 (E): H 8.036 8.036 8.217 -0.181 RESID 15 (A): N 122.010 122.010 121.786 0.224 RESID 15 (A): HA 4.349 4.349 3.843 0.506 RESID 15 (A): C 178.785 178.785 179.200 -0.415 RESID 15 (A): CA 55.252 55.252 54.947 0.305 RESID 15 (A): CB 18.000 18.000 18.366 -0.365 RESID 15 (A): H 8.034 8.034 8.290 -0.256 RESID 16 (F): N 119.032 119.032 118.300 0.732 RESID 16 (F): HA 3.300 3.300 3.786 -0.486 RESID 16 (F): C 178.534 178.534 176.964 1.570 RESID 16 (F): CA 62.000 62.000 60.736 1.264 RESID 16 (F): CB 40.000 40.000 38.709 1.291 RESID 16 (F): H 8.633 8.633 8.215 0.418 RESID 17 (S): N 113.786 113.786 114.655 -0.869 RESID 17 (S): HA 4.100 4.100 3.514 0.586 RESID 17 (S): C 174.639 174.639 175.533 -0.894 RESID 17 (S): CA 61.500 61.500 62.198 -0.698 RESID 17 (S): CB 63.500 63.500 62.982 0.518 RESID 17 (S): H 8.215 8.215 8.007 0.208 RESID 18 (L): N 120.113 120.113 119.252 0.861 RESID 18 (L): HA 3.880 3.880 3.786 0.094 RESID 18 (L): C 177.151 177.151 178.351 -1.200 RESID 18 (L): CA 56.500 56.500 57.303 -0.803 RESID 18 (L): CB 41.500 41.500 41.620 -0.120 RESID 18 (L): H 7.417 7.417 7.200 0.217 RESID 19 (F): N 112.070 112.070 117.300 -5.230 RESID 19 (F): HA 4.400 4.400 4.165 0.235 RESID 19 (F): C 175.699 175.699 176.995 -1.296 RESID 19 (F): CA 58.400 58.400 58.967 -0.567 RESID 19 (F): CB 41.900 41.900 38.688 3.212 RESID 19 (F): H 7.043 7.043 7.156 -0.113 RESID 20 (D): N 116.223 116.223 119.632 -3.409 RESID 20 (D): HA 4.600 4.600 4.413 0.187 RESID 20 (D): C 177.625 177.625 177.646 -0.021 RESID 20 (D): CA 52.322 52.322 53.740 -1.418 RESID 20 (D): CB 39.430 39.430 38.673 0.757 RESID 20 (D): H 7.484 7.484 7.926 -0.442 RESID 21 (K): N 124.544 124.544 123.334 1.210 RESID 21 (K): HA 4.000 4.000 3.920 0.080 RESID 21 (K): C 178.513 178.513 177.956 0.557 RESID 21 (K): CA 57.700 57.700 58.367 -0.667 RESID 21 (K): CB 34.200 34.200 31.929 2.271 RESID 21 (K): H 7.601 7.601 8.722 -1.121 RESID 22 (D): N 114.320 114.320 117.006 -2.686 RESID 22 (D): HA 4.634 4.634 4.452 0.182 RESID 22 (D): C 178.039 178.039 177.365 0.674 RESID 22 (D): CA 52.908 52.908 54.849 -1.941 RESID 22 (D): CB 40.016 40.016 40.489 -0.473 RESID 22 (D): H 8.241 8.241 8.449 -0.208 RESID 23 (G): N 109.478 109.478 108.303 1.175 RESID 23 (G): C 175.427 175.427 174.755 0.672 RESID 23 (G): CA 47.048 47.048 46.162 0.886 RESID 23 (G): H 7.680 7.680 8.139 -0.459 RESID 24 (D): N 121.007 121.007 119.833 1.174 RESID 24 (D): HA 4.500 4.500 4.572 -0.072 RESID 24 (D): C 177.660 177.660 177.697 -0.037 RESID 24 (D): CA 54.080 54.080 53.484 0.596 RESID 24 (D): CB 40.602 40.602 41.581 -0.979 RESID 24 (D): H 8.523 8.523 8.033 0.490 RESID 25 (G): N 112.961 112.961 109.142 3.819 RESID 25 (G): C 174.198 174.198 173.491 0.707 RESID 25 (G): CA 45.290 45.290 45.224 0.066 RESID 25 (G): H 10.539 10.539 9.005 1.534 RESID 26 (T): N 112.593 112.593 111.606 0.987 RESID 26 (T): HA 5.560 5.560 5.142 0.418 RESID 26 (T): C 173.991 173.991 173.228 0.763 RESID 26 (T): CA 59.500 59.500 60.024 -0.524 RESID 26 (T): CB 73.299 73.299 72.520 0.779 RESID 26 (T): H 8.304 8.304 8.612 -0.308 RESID 27 (I): N 126.868 126.868 123.649 3.219 RESID 27 (I): HA 4.750 4.750 4.590 0.160 RESID 27 (I): C 176.338 176.338 175.588 0.750 RESID 27 (I): CA 61.112 61.112 60.608 0.504 RESID 27 (I): CB 40.000 40.000 39.414 0.586 RESID 27 (I): H 9.988 9.988 8.631 1.357 RESID 28 (T): N 116.237 116.237 122.525 -6.288 RESID 28 (T): HA 4.850 4.850 4.955 -0.105 RESID 28 (T): C 176.422 176.422 175.993 0.429 RESID 28 (T): CA 59.000 59.000 60.912 -1.912 RESID 28 (T): CB 72.713 72.713 70.908 1.805 RESID 28 (T): H 8.233 8.233 9.332 -1.099 RESID 29 (T): N 114.660 114.660 117.026 -2.366 RESID 29 (T): HA 3.800 3.800 3.937 -0.137 RESID 29 (T): C 177.772 177.772 176.245 1.527 RESID 29 (T): CA 66.767 66.767 66.435 0.332 RESID 29 (T): CB 68.611 68.611 68.786 -0.175 RESID 29 (T): H 9.316 9.316 8.962 0.354 RESID 30 (K): N 121.300 121.300 121.635 -0.335 RESID 30 (K): HA 4.128 4.128 4.030 0.098 RESID 30 (K): C 180.194 180.194 178.617 1.577 RESID 30 (K): CA 59.354 59.354 59.916 -0.562 RESID 30 (K): CB 32.164 32.164 31.743 0.421 RESID 30 (K): H 7.900 7.900 8.535 -0.635 RESID 31 (E): N 122.184 122.184 120.019 2.165 RESID 31 (E): HA 4.000 4.000 4.028 -0.028 RESID 31 (E): C 178.964 178.964 178.924 0.040 RESID 31 (E): CA 59.940 59.940 59.530 0.410 RESID 31 (E): CB 29.820 29.820 29.344 0.476 RESID 31 (E): H 7.900 7.900 8.070 -0.170 RESID 32 (L): N 120.000 120.000 118.787 1.213 RESID 32 (L): HA 4.150 4.150 4.217 -0.067 RESID 32 (L): C 179.190 179.190 178.954 0.236 RESID 32 (L): CA 58.182 58.182 58.027 0.155 RESID 32 (L): CB 42.360 42.360 41.678 0.682 RESID 32 (L): H 8.600 8.600 8.233 0.367 RESID 33 (G): N 105.412 105.412 106.917 -1.505 RESID 33 (G): C 175.371 175.371 175.888 -0.517 RESID 33 (G): CA 48.806 48.806 47.451 1.355 RESID 33 (G): H 8.730 8.730 8.312 0.418 RESID 34 (T): N 118.762 118.762 119.497 -0.735 RESID 34 (T): HA 3.950 3.950 3.962 -0.012 RESID 34 (T): C 177.681 177.681 176.697 0.984 RESID 34 (T): CA 66.767 66.767 67.271 -0.504 RESID 34 (T): CB 69.197 69.197 68.598 0.599 RESID 34 (T): H 8.104 8.104 7.841 0.263 RESID 35 (V): N 122.943 122.943 121.833 1.110 RESID 35 (V): HA 3.670 3.670 3.631 0.039 RESID 35 (V): C 179.691 179.691 178.311 1.380 RESID 35 (V): CA 66.567 66.567 66.409 0.158 RESID 35 (V): CB 31.833 31.833 31.599 0.234 RESID 35 (V): H 8.230 8.230 7.587 0.643 RESID 36 (M): N 118.074 118.074 117.518 0.556 RESID 36 (M): HA 4.124 4.124 4.217 -0.093 RESID 36 (M): C 179.518 179.518 178.538 0.980 RESID 36 (M): CA 58.400 58.400 57.614 0.786 RESID 36 (M): CB 31.233 31.233 31.190 0.043 RESID 36 (M): H 8.746 8.746 7.718 1.028 RESID 37 (R): N 118.931 118.931 121.046 -2.115 RESID 37 (R): HA 4.850 4.850 4.199 0.651 RESID 37 (R): C 181.608 181.608 179.555 2.053 RESID 37 (R): CA 59.354 59.354 58.251 1.103 RESID 37 (R): CB 29.820 29.820 29.699 0.121 RESID 37 (R): H 8.559 8.559 7.968 0.591 RESID 38 (S): N 119.164 119.164 116.470 2.694 RESID 38 (S): HA 4.445 4.445 4.235 0.210 RESID 38 (S): C 175.212 175.212 176.325 -1.113 RESID 38 (S): CA 61.698 61.698 61.527 0.171 RESID 38 (S): CB 62.733 62.733 62.642 0.091 RESID 38 (S): H 8.075 8.075 8.367 -0.292 RESID 39 (L): N 120.667 120.667 119.073 1.594 RESID 39 (L): HA 4.230 4.230 4.342 -0.112 RESID 39 (L): C 177.740 177.740 177.362 0.378 RESID 39 (L): CA 54.303 54.303 55.456 -1.153 RESID 39 (L): CB 41.774 41.774 42.632 -0.858 RESID 39 (L): H 7.419 7.419 7.414 0.005 RESID 40 (G): N 107.175 107.175 106.601 0.574 RESID 40 (G): C 174.723 174.723 173.930 0.793 RESID 40 (G): CA 45.500 45.500 44.552 0.948 RESID 40 (G): H 7.900 7.900 8.067 -0.167 RESID 41 (Q): N 117.918 117.918 119.877 -1.959 RESID 41 (Q): HA 4.130 4.130 4.302 -0.172 RESID 41 (Q): C 174.428 174.428 176.208 -1.780 RESID 41 (Q): CA 55.000 55.000 54.684 0.316 RESID 41 (Q): CB 29.820 29.820 29.494 0.326 RESID 41 (Q): H 7.746 7.746 7.754 -0.008 RESID 42 (N): N 119.000 119.000 125.642 -6.642 RESID 42 (N): HA 4.600 4.600 4.542 0.058 RESID 42 (N): H 8.250 8.250 8.604 -0.354 RESID 43 (P): HA 5.200 5.200 4.364 0.836 RESID 43 (P): C 177.909 177.909 176.487 1.422 RESID 43 (P): CA 62.284 62.284 64.425 -2.141 RESID 43 (P): CB 31.733 31.733 32.114 -0.381 RESID 44 (T): N 113.390 113.390 115.746 -2.356 RESID 44 (T): HA 4.450 4.450 4.390 0.060 RESID 44 (T): C 175.483 175.483 175.145 0.338 RESID 44 (T): CA 60.526 60.526 62.797 -2.271 RESID 44 (T): CB 71.541 71.541 68.605 2.936 RESID 44 (T): H 8.982 8.982 7.945 1.037 RESID 45 (E): N 120.632 120.632 120.864 -0.232 RESID 45 (E): HA 3.950 3.950 4.014 -0.064 RESID 45 (E): C 179.348 179.348 177.750 1.598 RESID 45 (E): CA 59.000 59.000 58.783 0.217 RESID 45 (E): CB 29.733 29.733 29.189 0.544 RESID 45 (E): H 8.854 8.854 8.697 0.157 RESID 46 (T): N 121.035 121.035 121.740 -0.705 RESID 46 (T): HA 4.121 4.121 4.229 -0.108 RESID 46 (T): C 175.463 175.463 176.808 -1.345 RESID 46 (T): CA 62.324 62.324 64.596 -2.272 RESID 46 (T): CB 70.088 70.088 68.001 2.087 RESID 46 (T): H 8.295 8.295 8.219 0.076 RESID 47 (G): N 111.232 111.232 108.525 2.707 RESID 47 (G): HA 3.937 3.937 4.081 -0.144 RESID 47 (G): C 174.998 174.998 177.142 -2.144 RESID 47 (G): CA 45.921 45.921 47.708 -1.787 RESID 47 (G): CB 29.820 29.820 29.401 0.419 RESID 47 (G): H 8.720 8.720 7.583 1.137 RESID 48 (A): N 124.417 124.417 121.317 3.100 RESID 48 (A): HA 4.282 4.282 4.042 0.240 RESID 48 (A): C 177.866 177.866 179.868 -2.002 RESID 48 (A): CA 53.825 53.825 55.428 -1.603 RESID 48 (A): CB 19.387 19.387 18.483 0.904 RESID 48 (A): H 8.365 8.365 7.650 0.715 RESID 49 (A): N 122.129 122.129 121.193 0.936 RESID 49 (A): HA 4.246 4.246 3.829 0.417 RESID 49 (A): C 178.647 178.647 180.105 -1.458 RESID 49 (A): CA 53.171 53.171 55.545 -2.374 RESID 49 (A): CB 16.149 16.149 18.560 -2.411 RESID 49 (A): H 8.318 8.318 7.729 0.589 RESID 50 (L): N 120.817 120.817 120.791 0.026 RESID 50 (L): HA 4.125 4.125 4.130 -0.005 RESID 50 (L): C 177.367 177.367 178.953 -1.586 RESID 50 (L): CA 55.726 55.726 57.839 -2.113 RESID 50 (L): CB 42.100 42.100 42.099 0.001 RESID 50 (L): H 8.126 8.126 7.613 0.513 RESID 51 (S): N 116.273 116.273 115.008 1.265 RESID 51 (S): HA 4.057 4.057 3.980 0.077 RESID 51 (S): C 175.939 175.939 176.908 -0.969 RESID 51 (S): CA 61.429 61.429 62.967 -1.538 RESID 51 (S): CB 28.648 28.648 32.831 -4.183 RESID 51 (S): H 7.917 7.917 7.559 0.358 RESID 52 (W): N 123.132 123.132 120.968 2.164 RESID 52 (W): HA 4.597 4.597 4.036 0.561 RESID 52 (W): C 178.377 178.377 178.487 -0.110 RESID 52 (W): CA 61.665 61.665 61.901 -0.236 RESID 52 (W): CB 29.388 29.388 28.918 0.470 RESID 52 (W): H 8.732 8.732 8.387 0.345 RESID 53 (Q): N 117.115 117.115 117.964 -0.849 RESID 53 (Q): HA 3.969 3.969 3.968 0.001 RESID 53 (Q): C 177.779 177.779 177.277 0.502 RESID 53 (Q): CA 59.332 59.332 58.981 0.351 RESID 53 (Q): CB 28.150 28.150 28.760 -0.610 RESID 53 (Q): H 8.480 8.480 8.142 0.338 RESID 54 (A): N 120.557 120.557 120.680 -0.123 RESID 54 (A): HA 4.268 4.268 4.254 0.014 RESID 54 (A): C 181.023 181.023 178.548 2.475 RESID 54 (A): CA 54.640 54.640 53.135 1.505 RESID 54 (A): CB 18.609 18.609 19.866 -1.257 RESID 54 (A): H 8.003 8.003 7.189 0.814 RESID 55 (A): N 122.442 122.442 121.326 1.116 RESID 55 (A): HA 4.117 4.117 4.009 0.108 RESID 55 (A): C 179.069 179.069 177.754 1.315 RESID 55 (A): CA 55.478 55.478 54.651 0.827 RESID 55 (A): CB 18.235 18.235 19.215 -0.980 RESID 55 (A): H 8.283 8.283 8.253 0.030 RESID 56 (I): N 119.035 119.035 119.715 -0.680 RESID 56 (I): HA 3.811 3.811 3.865 -0.054 RESID 56 (I): C 177.968 177.968 176.643 1.325 RESID 56 (I): CA 65.950 65.950 62.837 3.113 RESID 56 (I): CB 38.315 38.315 38.812 -0.498 RESID 56 (I): H 8.682 8.682 7.677 1.005 RESID 57 (D): N 119.160 119.160 126.678 -7.518 RESID 57 (D): HA 4.400 4.400 4.451 -0.051 RESID 57 (D): C 179.117 179.117 176.960 2.157 RESID 57 (D): CA 53.690 53.690 56.113 -2.423 RESID 57 (D): CB 40.640 40.640 41.269 -0.629 RESID 57 (D): H 8.393 8.393 8.933 -0.540 RESID 58 (A): N 122.077 122.077 118.083 3.994 RESID 58 (A): HA 4.500 4.500 4.445 0.055 RESID 58 (A): C 180.605 180.605 177.344 3.261 RESID 58 (A): CA 54.968 54.968 51.781 3.187 RESID 58 (A): CB 18.534 18.534 19.383 -0.849 RESID 58 (A): H 8.153 8.153 7.937 0.216 RESID 59 (A): N 123.120 123.120 121.391 1.729 RESID 59 (A): HA 4.046 4.046 3.969 0.077 RESID 59 (A): C 180.385 180.385 177.907 2.478 RESID 59 (A): CA 54.929 54.929 53.218 1.711 RESID 59 (A): H 8.807 8.807 7.551 1.256 RESID 60 (R): N 119.705 119.705 120.180 -0.475 RESID 60 (R): HA 3.988 3.988 4.075 -0.087 RESID 60 (R): C 179.348 179.348 177.255 2.093 RESID 60 (R): CA 59.608 59.608 56.687 2.921 RESID 60 (R): CB 30.295 30.295 31.027 -0.732 RESID 60 (R): H 8.674 8.674 8.558 0.116 RESID 61 (Q): N 119.132 119.132 118.261 0.871 RESID 61 (Q): HA 4.096 4.096 4.053 0.043 RESID 61 (Q): C 177.615 177.615 174.176 3.439 RESID 61 (Q): CA 58.230 58.230 55.624 2.606 RESID 61 (Q): H 8.053 8.053 9.217 -1.164 RESID 62 (A): N 120.910 120.910 119.018 1.892 RESID 62 (A): HA 4.177 4.177 5.215 -1.038 RESID 62 (A): C 179.311 179.311 175.709 3.602 RESID 62 (A): CA 53.947 53.947 49.097 4.849 RESID 62 (A): CB 18.536 18.536 22.471 -3.935 RESID 62 (A): H 7.920 7.920 7.731 0.189 RESID 63 (K): N 117.863 117.863 120.728 -2.865 RESID 63 (K): HA 4.156 4.156 4.537 -0.381 RESID 63 (K): C 178.324 178.324 175.537 2.787 RESID 63 (K): CA 57.887 57.887 55.412 2.475 RESID 63 (K): CB 31.780 31.780 35.384 -3.604 RESID 63 (K): H 7.680 7.680 8.468 -0.788 RESID 64 (L): N 119.697 119.697 126.698 -7.001 RESID 64 (L): HA 4.193 4.193 4.639 -0.446 RESID 64 (L): C 178.459 178.459 178.146 0.313 RESID 64 (L): CA 56.443 56.443 54.048 2.394 RESID 64 (L): CB 42.161 42.161 43.309 -1.149 RESID 64 (L): H 7.895 7.895 8.451 -0.556 RESID 65 (M): N 117.184 117.184 120.193 -3.009 RESID 65 (M): HA 4.472 4.472 4.257 0.215 RESID 65 (M): C 177.053 177.053 175.958 1.095 RESID 65 (M): CA 55.889 55.889 61.451 -5.562 RESID 65 (M): CB 33.010 33.010 30.027 2.983 RESID 65 (M): H 7.958 7.958 9.134 -1.176 RESID 66 (G): HA 3.850 3.850 4.064 -0.214 RESID 66 (G): C 174.137 174.137 176.115 -1.978 RESID 66 (G): CA 45.590 45.590 48.026 -2.436 RESID 66 (G): CB 30.833 30.833 30.884 -0.050 RESID 67 (S): N 115.622 115.622 113.365 2.257 RESID 67 (S): HA 4.472 4.472 4.150 0.322 RESID 67 (S): C 173.300 173.300 176.852 -3.552 RESID 67 (S): CA 58.182 58.182 61.359 -3.177 RESID 67 (S): CB 64.389 64.389 62.366 2.023 RESID 67 (S): H 8.127 8.127 8.545 -0.418 RESID 68 (A): N 131.351 131.351 123.110 8.241 RESID 68 (A): HA 4.200 4.200 4.029 0.171 RESID 68 (A): C 176.792 176.792 177.637 -0.845 RESID 68 (A): CA 54.116 54.116 55.230 -1.113 RESID 68 (A): CB 20.248 20.248 19.403 0.845 RESID 68 (A): H 7.984 7.984 7.620 0.364 RESID 69 (L): N 119.986 119.986 118.269 1.717 RESID 69 (L): HA 3.350 3.350 3.895 -0.545 RESID 69 (L): C 178.468 178.468 178.019 0.449 RESID 69 (L): CA 57.919 57.919 57.636 0.283 RESID 69 (L): CB 41.000 41.000 41.136 -0.137 RESID 69 (L): H 9.062 9.062 7.693 1.369 RESID 70 (T): N 114.834 114.834 115.104 -0.270 RESID 70 (T): HA 4.100 4.100 4.072 0.028 RESID 70 (T): C 176.391 176.391 176.587 -0.196 RESID 70 (T): CA 61.833 61.833 65.955 -4.122 RESID 70 (T): CB 68.267 68.267 68.921 -0.654 RESID 70 (T): H 7.710 7.710 7.675 0.035 RESID 71 (M): N 120.233 120.233 121.749 -1.516 RESID 71 (M): HA 3.850 3.850 4.007 -0.157 RESID 71 (M): C 178.145 178.145 177.615 0.530 RESID 71 (M): CA 58.768 58.768 58.468 0.300 RESID 71 (M): CB 31.233 31.233 32.258 -1.025 RESID 71 (M): H 7.034 7.034 8.034 -1.000 RESID 72 (M): N 118.621 118.621 116.188 2.433 RESID 72 (M): HA 3.800 3.800 4.435 -0.635 RESID 72 (M): C 178.930 178.930 176.903 2.027 RESID 72 (M): CA 56.500 56.500 56.741 -0.241 RESID 72 (M): CB 32.733 32.733 32.462 0.271 RESID 72 (M): H 7.839 7.839 7.600 0.239 RESID 73 (A): N 120.567 120.567 121.704 -1.137 RESID 73 (A): HA 4.135 4.135 4.404 -0.269 RESID 73 (A): C 179.332 179.332 177.563 1.769 RESID 73 (A): CA 54.080 54.080 52.271 1.809 RESID 73 (A): CB 18.453 18.453 17.769 0.684 RESID 73 (A): H 8.240 8.240 8.339 -0.099 RESID 74 (R): N 116.784 116.784 117.538 -0.754 RESID 74 (R): HA 4.137 4.137 4.267 -0.130 RESID 74 (R): C 177.511 177.511 175.635 1.876 RESID 74 (R): CA 57.596 57.596 56.245 1.351 RESID 74 (R): CB 30.406 30.406 30.380 0.026 RESID 74 (R): H 7.382 7.382 8.172 -0.790 RESID 75 (K): N 118.548 118.548 117.980 0.568 RESID 75 (K): HA 4.306 4.306 4.570 -0.264 RESID 75 (K): C 176.937 176.937 175.551 1.386 RESID 75 (K): CA 55.000 55.000 55.631 -0.631 RESID 75 (K): CB 32.750 32.750 34.474 -1.724 RESID 75 (K): H 7.732 7.732 7.355 0.377 RESID 76 (M): N 120.367 120.367 119.195 1.172 RESID 76 (M): HA 4.443 4.443 4.600 -0.157 RESID 76 (M): C 175.539 175.539 176.375 -0.836 RESID 76 (M): CA 55.500 55.500 56.112 -0.612 RESID 76 (M): CB 32.733 32.733 33.506 -0.773 RESID 76 (M): H 7.863 7.863 8.713 -0.850 N HA C CA CB H RESID 3 (Q): -3.036 -0.008 1.098 -2.973 -0.706 0.094 RESID 4 (L): 2.628 0.653 3.002 -1.250 1.191 -0.178 RESID 5 (T): 2.082 -0.029 1.521 -0.936 0.765 0.793 RESID 6 (E): -2.328 -0.020 1.619 -0.239 -0.375 0.300 RESID 7 (E): 1.971 0.231 1.067 0.230 0.548 0.115 RESID 8 (Q): 2.481 -0.270 -0.608 -0.574 1.097 -0.715 RESID 9 (I): 3.122 -0.371 0.353 1.726 0.517 0.760 RESID 10 (A): -2.594 0.313 1.617 -0.272 -0.683 0.161 RESID 11 (E): 1.101 0.113 1.424 0.027 -0.057 -0.809 RESID 12 (F): -0.009 0.639 1.906 -2.128 -1.743 0.094 RESID 13 (K): 3.732 0.738 0.760 0.953 0.041 1.694 RESID 14 (E): 1.737 0.150 1.109 0.052 0.242 -0.181 RESID 15 (A): 0.224 0.506 -0.415 0.305 -0.365 -0.256 RESID 16 (F): 0.732 -0.486 1.570 1.264 1.291 0.418 RESID 17 (S): -0.869 0.586 -0.894 -0.698 0.518 0.208 RESID 18 (L): 0.861 0.094 -1.200 -0.803 -0.120 0.217 RESID 19 (F): -5.230 0.235 -1.296 -0.567 3.212 -0.113 RESID 20 (D): -3.409 0.187 -0.021 -1.418 0.757 -0.442 RESID 21 (K): 1.210 0.080 0.557 -0.667 2.271 -1.121 RESID 22 (D): -2.686 0.182 0.674 -1.941 -0.473 -0.208 RESID 23 (G): 1.175 ----- 0.672 0.886 ----- -0.459 RESID 24 (D): 1.174 -0.072 -0.037 0.596 -0.979 0.490 RESID 25 (G): 3.819 ----- 0.707 0.066 ----- 1.534 RESID 26 (T): 0.987 0.418 0.763 -0.524 0.779 -0.308 RESID 27 (I): 3.219 0.160 0.750 0.504 0.586 1.357 RESID 28 (T): -6.288 -0.105 0.429 -1.912 1.805 -1.099 RESID 29 (T): -2.366 -0.137 1.527 0.332 -0.175 0.354 RESID 30 (K): -0.335 0.098 1.577 -0.562 0.421 -0.635 RESID 31 (E): 2.165 -0.028 0.040 0.410 0.476 -0.170 RESID 32 (L): 1.213 -0.067 0.236 0.155 0.682 0.367 RESID 33 (G): -1.505 ----- -0.517 1.355 ----- 0.418 RESID 34 (T): -0.735 -0.012 0.984 -0.504 0.599 0.263 RESID 35 (V): 1.110 0.039 1.380 0.158 0.234 0.643 RESID 36 (M): 0.556 -0.093 0.980 0.786 0.043 1.028 RESID 37 (R): -2.115 0.651 2.053 1.103 0.121 0.591 RESID 38 (S): 2.694 0.210 -1.113 0.171 0.091 -0.292 RESID 39 (L): 1.594 -0.112 0.378 -1.153 -0.858 0.005 RESID 40 (G): 0.574 ----- 0.793 0.948 ----- -0.167 RESID 41 (Q): -1.959 -0.172 -1.780 0.316 0.326 -0.008 RESID 42 (N): -6.642 0.058 ----- ----- ----- -0.354 RESID 43 (P): ----- 0.836 1.422 -2.141 -0.381 ----- RESID 44 (T): -2.356 0.060 0.338 -2.271 2.936 1.037 RESID 45 (E): -0.232 -0.064 1.598 0.217 0.544 0.157 RESID 46 (T): -0.705 -0.108 -1.345 -2.272 2.087 0.076 RESID 47 (G): 2.707 -0.144 -2.144 -1.787 0.419 1.137 RESID 48 (A): 3.100 0.240 -2.002 -1.603 0.904 0.715 RESID 49 (A): 0.936 0.417 -1.458 -2.374 -2.411 0.589 RESID 50 (L): 0.026 -0.005 -1.586 -2.113 0.001 0.513 RESID 51 (S): 1.265 0.077 -0.969 -1.538 -4.183 0.358 RESID 52 (W): 2.164 0.561 -0.110 -0.236 0.470 0.345 RESID 53 (Q): -0.849 0.001 0.502 0.351 -0.610 0.338 RESID 54 (A): -0.123 0.014 2.475 1.505 -1.257 0.814 RESID 55 (A): 1.116 0.108 1.315 0.827 -0.980 0.030 RESID 56 (I): -0.680 -0.054 1.325 3.113 -0.498 1.005 RESID 57 (D): -7.518 -0.051 2.157 -2.423 -0.629 -0.540 RESID 58 (A): 3.994 0.055 3.261 3.187 -0.849 0.216 RESID 59 (A): 1.729 0.077 2.478 1.711 ----- 1.256 RESID 60 (R): -0.475 -0.087 2.093 2.921 -0.732 0.116 RESID 61 (Q): 0.871 0.043 3.439 2.606 ----- -1.164 RESID 62 (A): 1.892 -1.038 3.602 4.849 -3.935 0.189 RESID 63 (K): -2.865 -0.381 2.787 2.475 -3.604 -0.788 RESID 64 (L): -7.001 -0.446 0.313 2.394 -1.149 -0.556 RESID 65 (M): -3.009 0.215 1.095 -5.562 2.983 -1.176 RESID 66 (G): ----- -0.214 -1.978 -2.436 -0.050 ----- RESID 67 (S): 2.257 0.322 -3.552 -3.177 2.023 -0.418 RESID 68 (A): 8.241 0.171 -0.845 -1.113 0.845 0.364 RESID 69 (L): 1.717 -0.545 0.449 0.283 -0.137 1.369 RESID 70 (T): -0.270 0.028 -0.196 -4.122 -0.654 0.035 RESID 71 (M): -1.516 -0.157 0.530 0.300 -1.025 -1.000 RESID 72 (M): 2.433 -0.635 2.027 -0.241 0.271 0.239 RESID 73 (A): -1.137 -0.269 1.769 1.809 0.684 -0.099 RESID 74 (R): -0.754 -0.130 1.876 1.351 0.026 -0.790 RESID 75 (K): 0.568 -0.264 1.386 -0.631 -1.724 0.377 RESID 76 (M): 1.172 -0.157 -0.836 -0.612 -0.773 -0.850 DATA CS_STAT_INFO N RMS: 3.554 ppm Count: 93 Average Difference: 0.071 +/- 3.573 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 104 Average Difference: -0.070 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.441 ppm Count: 96 Average Difference: -0.569 +/- 1.330 ppm DATA CS_STAT_INFO CA RMS: 1.666 ppm Count: 97 Average Difference: 0.201 +/- 1.663 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 86 Average Difference: 0.038 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 93 Average Difference: -0.113 +/- 0.628 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.601 0.015 RESID 2 (D): C 175.975 175.975 175.880 0.095 RESID 2 (D): CA 54.666 54.666 54.324 0.342 RESID 2 (D): CB 41.188 41.188 40.595 0.593 RESID 3 (Q): N 119.995 119.995 118.204 1.791 RESID 3 (Q): HA 4.383 4.383 4.527 -0.144 RESID 3 (Q): C 175.927 175.927 174.627 1.300 RESID 3 (Q): CA 52.653 52.653 54.719 -2.066 RESID 3 (Q): CB 29.234 29.234 31.221 -1.987 RESID 3 (Q): H 8.414 8.414 7.712 0.702 RESID 4 (L): N 123.586 123.586 121.554 2.032 RESID 4 (L): HA 4.670 4.670 4.469 0.201 RESID 4 (L): C 177.983 177.983 175.933 2.050 RESID 4 (L): CA 54.666 54.666 55.348 -0.682 RESID 4 (L): CB 43.532 43.532 43.264 0.268 RESID 4 (L): H 8.352 8.352 8.388 -0.036 RESID 5 (T): N 113.292 113.292 114.840 -1.548 RESID 5 (T): HA 4.470 4.470 4.350 0.120 RESID 5 (T): C 175.729 175.729 174.263 1.466 RESID 5 (T): CA 60.526 60.526 61.704 -1.178 RESID 5 (T): CB 71.541 71.541 70.258 1.283 RESID 5 (T): H 8.735 8.735 8.042 0.693 RESID 6 (E): N 120.507 120.507 122.001 -1.494 RESID 6 (E): HA 3.991 3.991 3.966 0.025 RESID 6 (E): C 179.816 179.816 177.612 2.204 RESID 6 (E): CA 59.940 59.940 60.737 -0.797 RESID 6 (E): CB 29.234 29.234 29.734 -0.500 RESID 6 (E): H 9.060 9.060 8.775 0.285 RESID 7 (E): N 120.000 120.000 118.902 1.098 RESID 7 (E): HA 4.085 4.085 3.898 0.187 RESID 7 (E): C 179.588 179.588 178.807 0.781 RESID 7 (E): CA 59.940 59.940 59.804 0.136 RESID 7 (E): CB 28.833 28.833 28.869 -0.036 RESID 7 (E): H 8.770 8.770 8.713 0.057 RESID 8 (Q): N 120.798 120.798 118.382 2.416 RESID 8 (Q): HA 3.830 3.830 4.089 -0.259 RESID 8 (Q): C 178.179 178.179 178.407 -0.228 RESID 8 (Q): CA 58.320 58.320 59.221 -0.901 RESID 8 (Q): CB 29.233 29.233 28.129 1.104 RESID 8 (Q): H 7.755 7.755 8.416 -0.661 RESID 9 (I): N 119.028 119.028 116.488 2.540 RESID 9 (I): HA 3.600 3.600 3.975 -0.375 RESID 9 (I): C 178.147 178.147 177.900 0.247 RESID 9 (I): CA 66.620 66.620 64.938 1.683 RESID 9 (I): CB 37.652 37.652 37.373 0.279 RESID 9 (I): H 8.253 8.253 7.522 0.731 RESID 10 (A): N 120.587 120.587 122.343 -1.756 RESID 10 (A): HA 4.140 4.140 3.899 0.241 RESID 10 (A): C 181.279 181.279 179.498 1.781 RESID 10 (A): CA 55.252 55.252 55.092 0.160 RESID 10 (A): CB 17.500 17.500 17.899 -0.400 RESID 10 (A): H 8.051 8.051 7.898 0.153 RESID 11 (E): N 120.436 120.436 120.768 -0.332 RESID 11 (E): HA 4.195 4.195 4.098 0.097 RESID 11 (E): C 180.542 180.542 178.538 2.004 RESID 11 (E): CA 59.354 59.354 59.412 -0.058 RESID 11 (E): CB 29.234 29.234 29.536 -0.302 RESID 11 (E): H 7.795 7.795 8.571 -0.776 RESID 12 (F): N 120.654 120.654 119.618 1.036 RESID 12 (F): HA 5.050 5.050 4.531 0.519 RESID 12 (F): C 179.155 179.155 177.449 1.706 RESID 12 (F): CA 58.760 58.760 60.667 -1.907 RESID 12 (F): CB 37.000 37.000 38.804 -1.804 RESID 12 (F): H 8.541 8.541 8.323 0.218 RESID 13 (K): N 123.600 123.600 120.169 3.431 RESID 13 (K): HA 3.993 3.993 3.293 0.700 RESID 13 (K): C 179.523 179.523 178.729 0.794 RESID 13 (K): CA 59.940 59.940 58.917 1.023 RESID 13 (K): CB 31.733 31.733 31.420 0.313 RESID 13 (K): H 9.279 9.279 7.266 2.013 RESID 14 (E): N 121.150 121.150 118.821 2.329 RESID 14 (E): HA 4.121 4.121 3.867 0.254 RESID 14 (E): C 179.859 179.859 178.804 1.055 RESID 14 (E): CA 59.354 59.354 59.307 0.047 RESID 14 (E): CB 29.733 29.733 29.401 0.332 RESID 14 (E): H 8.036 8.036 8.029 0.007 RESID 15 (A): N 122.010 122.010 121.848 0.162 RESID 15 (A): HA 4.349 4.349 3.897 0.452 RESID 15 (A): C 178.785 178.785 179.387 -0.602 RESID 15 (A): CA 55.252 55.252 54.959 0.293 RESID 15 (A): CB 18.000 18.000 18.434 -0.434 RESID 15 (A): H 8.034 8.034 7.864 0.170 RESID 16 (F): N 119.032 119.032 118.574 0.458 RESID 16 (F): HA 3.300 3.300 3.973 -0.673 RESID 16 (F): C 178.534 178.534 177.172 1.362 RESID 16 (F): CA 62.000 62.000 59.470 2.530 RESID 16 (F): CB 40.000 40.000 38.596 1.404 RESID 16 (F): H 8.633 8.633 8.575 0.058 RESID 17 (S): N 113.786 113.786 114.762 -0.976 RESID 17 (S): HA 4.100 4.100 3.217 0.883 RESID 17 (S): C 174.639 174.639 175.535 -0.896 RESID 17 (S): CA 61.500 61.500 61.676 -0.176 RESID 17 (S): CB 63.500 63.500 62.862 0.638 RESID 17 (S): H 8.215 8.215 7.816 0.399 RESID 18 (L): N 120.113 120.113 119.827 0.286 RESID 18 (L): HA 3.880 3.880 3.788 0.092 RESID 18 (L): C 177.151 177.151 178.319 -1.168 RESID 18 (L): CA 56.500 56.500 57.227 -0.728 RESID 18 (L): CB 41.500 41.500 41.663 -0.163 RESID 18 (L): H 7.417 7.417 7.234 0.183 RESID 19 (F): N 112.070 112.070 117.188 -5.118 RESID 19 (F): HA 4.400 4.400 4.204 0.196 RESID 19 (F): C 175.699 175.699 177.048 -1.349 RESID 19 (F): CA 58.400 58.400 59.718 -1.318 RESID 19 (F): CB 41.900 41.900 38.923 2.977 RESID 19 (F): H 7.043 7.043 7.410 -0.367 RESID 20 (D): N 116.223 116.223 119.282 -3.059 RESID 20 (D): HA 4.600 4.600 4.823 -0.223 RESID 20 (D): C 177.625 177.625 177.310 0.315 RESID 20 (D): CA 52.322 52.322 54.063 -1.741 RESID 20 (D): CB 39.430 39.430 39.641 -0.211 RESID 20 (D): H 7.484 7.484 7.918 -0.434 RESID 21 (K): N 124.544 124.544 123.197 1.347 RESID 21 (K): HA 4.000 4.000 3.958 0.042 RESID 21 (K): C 178.513 178.513 177.483 1.030 RESID 21 (K): CA 57.700 57.700 58.298 -0.598 RESID 21 (K): CB 34.200 34.200 32.105 2.095 RESID 21 (K): H 7.601 7.601 8.478 -0.877 RESID 22 (D): N 114.320 114.320 114.312 0.008 RESID 22 (D): HA 4.634 4.634 4.458 0.176 RESID 22 (D): C 178.039 178.039 177.298 0.741 RESID 22 (D): CA 52.908 52.908 54.192 -1.284 RESID 22 (D): CB 40.016 40.016 39.975 0.041 RESID 22 (D): H 8.241 8.241 7.958 0.283 RESID 23 (G): N 109.478 109.478 108.976 0.502 RESID 23 (G): C 175.427 175.427 175.028 0.399 RESID 23 (G): CA 47.048 47.048 46.031 1.017 RESID 23 (G): H 7.680 7.680 7.729 -0.049 RESID 24 (D): N 121.007 121.007 120.325 0.682 RESID 24 (D): HA 4.500 4.500 4.594 -0.094 RESID 24 (D): C 177.660 177.660 177.758 -0.098 RESID 24 (D): CA 54.080 54.080 53.155 0.925 RESID 24 (D): CB 40.602 40.602 41.301 -0.699 RESID 24 (D): H 8.523 8.523 8.279 0.244 RESID 25 (G): N 112.961 112.961 109.572 3.389 RESID 25 (G): C 174.198 174.198 173.746 0.452 RESID 25 (G): CA 45.290 45.290 45.632 -0.341 RESID 25 (G): H 10.539 10.539 9.454 1.085 RESID 26 (T): N 112.593 112.593 110.019 2.574 RESID 26 (T): HA 5.560 5.560 4.828 0.732 RESID 26 (T): C 173.991 173.991 172.821 1.170 RESID 26 (T): CA 59.500 59.500 59.633 -0.133 RESID 26 (T): CB 73.299 73.299 72.588 0.711 RESID 26 (T): H 8.304 8.304 8.820 -0.516 RESID 27 (I): N 126.868 126.868 121.669 5.199 RESID 27 (I): HA 4.750 4.750 5.132 -0.382 RESID 27 (I): C 176.338 176.338 175.791 0.547 RESID 27 (I): CA 61.112 61.112 59.835 1.277 RESID 27 (I): CB 40.000 40.000 41.370 -1.370 RESID 27 (I): H 9.988 9.988 8.076 1.912 RESID 28 (T): N 116.237 116.237 119.896 -3.659 RESID 28 (T): HA 4.850 4.850 5.017 -0.167 RESID 28 (T): C 176.422 176.422 176.062 0.360 RESID 28 (T): CA 59.000 59.000 60.475 -1.475 RESID 28 (T): CB 72.713 72.713 71.709 1.004 RESID 28 (T): H 8.233 8.233 8.350 -0.117 RESID 29 (T): N 114.660 114.660 116.088 -1.428 RESID 29 (T): HA 3.800 3.800 3.899 -0.099 RESID 29 (T): C 177.772 177.772 176.626 1.146 RESID 29 (T): CA 66.767 66.767 67.179 -0.412 RESID 29 (T): CB 68.611 68.611 68.621 -0.010 RESID 29 (T): H 9.316 9.316 8.953 0.363 RESID 30 (K): N 121.300 121.300 121.060 0.240 RESID 30 (K): HA 4.128 4.128 4.026 0.102 RESID 30 (K): C 180.194 180.194 179.000 1.194 RESID 30 (K): CA 59.354 59.354 60.236 -0.882 RESID 30 (K): CB 32.164 32.164 31.823 0.341 RESID 30 (K): H 7.900 7.900 8.445 -0.545 RESID 31 (E): N 122.184 122.184 119.636 2.548 RESID 31 (E): HA 4.000 4.000 4.055 -0.055 RESID 31 (E): C 178.964 178.964 179.086 -0.122 RESID 31 (E): CA 59.940 59.940 59.770 0.170 RESID 31 (E): CB 29.820 29.820 29.409 0.411 RESID 31 (E): H 7.900 7.900 8.328 -0.428 RESID 32 (L): N 120.000 120.000 120.592 -0.592 RESID 32 (L): HA 4.150 4.150 4.227 -0.077 RESID 32 (L): C 179.190 179.190 178.823 0.367 RESID 32 (L): CA 58.182 58.182 57.959 0.223 RESID 32 (L): CB 42.360 42.360 41.621 0.739 RESID 32 (L): H 8.600 8.600 8.276 0.324 RESID 33 (G): N 105.412 105.412 106.060 -0.648 RESID 33 (G): C 175.371 175.371 176.111 -0.740 RESID 33 (G): CA 48.806 48.806 47.775 1.031 RESID 33 (G): H 8.730 8.730 8.781 -0.051 RESID 34 (T): N 118.762 118.762 119.443 -0.681 RESID 34 (T): HA 3.950 3.950 3.961 -0.011 RESID 34 (T): C 177.681 177.681 176.780 0.901 RESID 34 (T): CA 66.767 66.767 67.186 -0.419 RESID 34 (T): CB 69.197 69.197 68.474 0.723 RESID 34 (T): H 8.104 8.104 8.185 -0.081 RESID 35 (V): N 122.943 122.943 122.089 0.854 RESID 35 (V): HA 3.670 3.670 3.623 0.047 RESID 35 (V): C 179.691 179.691 178.265 1.426 RESID 35 (V): CA 66.567 66.567 66.495 0.072 RESID 35 (V): CB 31.833 31.833 31.576 0.257 RESID 35 (V): H 8.230 8.230 7.651 0.579 RESID 36 (M): N 118.074 118.074 117.737 0.337 RESID 36 (M): HA 4.124 4.124 4.086 0.038 RESID 36 (M): C 179.518 179.518 178.086 1.432 RESID 36 (M): CA 58.400 58.400 59.313 -0.913 RESID 36 (M): CB 31.233 31.233 32.197 -0.963 RESID 36 (M): H 8.746 8.746 8.385 0.361 RESID 37 (R): N 118.931 118.931 120.746 -1.815 RESID 37 (R): HA 4.850 4.850 4.187 0.663 RESID 37 (R): C 181.608 181.608 179.425 2.183 RESID 37 (R): CA 59.354 59.354 58.272 1.082 RESID 37 (R): CB 29.820 29.820 29.729 0.091 RESID 37 (R): H 8.559 8.559 8.332 0.227 RESID 38 (S): N 119.164 119.164 115.743 3.421 RESID 38 (S): HA 4.445 4.445 4.274 0.171 RESID 38 (S): C 175.212 175.212 176.017 -0.805 RESID 38 (S): CA 61.698 61.698 61.246 0.452 RESID 38 (S): CB 62.733 62.733 62.895 -0.162 RESID 38 (S): H 8.075 8.075 8.313 -0.238 RESID 39 (L): N 120.667 120.667 119.795 0.872 RESID 39 (L): HA 4.230 4.230 4.410 -0.180 RESID 39 (L): C 177.740 177.740 177.554 0.186 RESID 39 (L): CA 54.303 54.303 55.238 -0.935 RESID 39 (L): CB 41.774 41.774 42.654 -0.880 RESID 39 (L): H 7.419 7.419 7.436 -0.017 RESID 40 (G): N 107.175 107.175 106.986 0.189 RESID 40 (G): C 174.723 174.723 173.503 1.220 RESID 40 (G): CA 45.500 45.500 44.892 0.608 RESID 40 (G): H 7.900 7.900 8.021 -0.121 RESID 41 (Q): N 117.918 117.918 120.147 -2.229 RESID 41 (Q): HA 4.130 4.130 4.581 -0.451 RESID 41 (Q): C 174.428 174.428 175.118 -0.690 RESID 41 (Q): CA 55.000 55.000 53.462 1.538 RESID 41 (Q): CB 29.820 29.820 31.593 -1.773 RESID 41 (Q): H 7.746 7.746 7.512 0.234 RESID 42 (N): N 119.000 119.000 123.774 -4.774 RESID 42 (N): HA 4.600 4.600 4.577 0.023 RESID 42 (N): H 8.250 8.250 8.824 -0.574 RESID 43 (P): HA 5.200 5.200 4.493 0.707 RESID 43 (P): C 177.909 177.909 176.269 1.640 RESID 43 (P): CA 62.284 62.284 63.269 -0.985 RESID 43 (P): CB 31.733 31.733 32.294 -0.561 RESID 44 (T): N 113.390 113.390 112.908 0.482 RESID 44 (T): HA 4.450 4.450 4.167 0.283 RESID 44 (T): C 175.483 175.483 175.382 0.101 RESID 44 (T): CA 60.526 60.526 62.763 -2.237 RESID 44 (T): CB 71.541 71.541 69.286 2.255 RESID 44 (T): H 8.982 8.982 8.065 0.917 RESID 45 (E): N 120.632 120.632 127.078 -6.446 RESID 45 (E): HA 3.950 3.950 3.959 -0.009 RESID 45 (E): C 179.348 179.348 178.455 0.893 RESID 45 (E): CA 59.000 59.000 58.834 0.166 RESID 45 (E): CB 29.733 29.733 29.432 0.301 RESID 45 (E): H 8.854 8.854 8.668 0.186 RESID 46 (T): N 121.035 121.035 123.655 -2.620 RESID 46 (T): HA 4.121 4.121 4.164 -0.043 RESID 46 (T): C 175.463 175.463 177.136 -1.673 RESID 46 (T): CA 62.324 62.324 65.204 -2.880 RESID 46 (T): CB 70.088 70.088 67.454 2.634 RESID 46 (T): H 8.295 8.295 8.451 -0.156 RESID 47 (G): N 111.232 111.232 106.880 4.352 RESID 47 (G): HA 3.937 3.937 4.099 -0.162 RESID 47 (G): C 174.998 174.998 177.384 -2.386 RESID 47 (G): CA 45.921 45.921 47.823 -1.902 RESID 47 (G): CB 29.820 29.820 29.265 0.555 RESID 47 (G): H 8.720 8.720 8.205 0.515 RESID 48 (A): N 124.417 124.417 122.003 2.414 RESID 48 (A): HA 4.282 4.282 3.910 0.372 RESID 48 (A): C 177.866 177.866 179.868 -2.002 RESID 48 (A): CA 53.825 53.825 55.724 -1.899 RESID 48 (A): CB 19.387 19.387 18.536 0.851 RESID 48 (A): H 8.365 8.365 7.482 0.883 RESID 49 (A): N 122.129 122.129 120.623 1.506 RESID 49 (A): HA 4.246 4.246 3.846 0.400 RESID 49 (A): C 178.647 178.647 180.153 -1.506 RESID 49 (A): CA 53.171 53.171 55.443 -2.272 RESID 49 (A): CB 16.149 16.149 18.516 -2.367 RESID 49 (A): H 8.318 8.318 8.837 -0.519 RESID 50 (L): N 120.817 120.817 120.958 -0.141 RESID 50 (L): HA 4.125 4.125 4.227 -0.102 RESID 50 (L): C 177.367 177.367 178.865 -1.498 RESID 50 (L): CA 55.726 55.726 57.631 -1.905 RESID 50 (L): CB 42.100 42.100 42.170 -0.070 RESID 50 (L): H 8.126 8.126 7.590 0.536 RESID 51 (S): N 116.273 116.273 115.710 0.563 RESID 51 (S): HA 4.057 4.057 4.189 -0.132 RESID 51 (S): C 175.939 175.939 177.201 -1.262 RESID 51 (S): CA 61.429 61.429 60.785 0.644 RESID 51 (S): CB 28.648 28.648 32.388 -3.740 RESID 51 (S): H 7.917 7.917 7.870 0.047 RESID 52 (W): N 123.132 123.132 119.189 3.943 RESID 52 (W): HA 4.597 4.597 4.180 0.417 RESID 52 (W): C 178.377 178.377 177.973 0.404 RESID 52 (W): CA 61.665 61.665 60.796 0.869 RESID 52 (W): CB 29.388 29.388 29.277 0.111 RESID 52 (W): H 8.732 8.732 8.593 0.139 RESID 53 (Q): N 117.115 117.115 117.758 -0.643 RESID 53 (Q): HA 3.969 3.969 4.100 -0.131 RESID 53 (Q): C 177.779 177.779 178.142 -0.363 RESID 53 (Q): CA 59.332 59.332 58.161 1.171 RESID 53 (Q): CB 28.150 28.150 28.933 -0.783 RESID 53 (Q): H 8.480 8.480 7.671 0.809 RESID 54 (A): N 120.557 120.557 122.937 -2.380 RESID 54 (A): HA 4.268 4.268 4.100 0.168 RESID 54 (A): C 181.023 181.023 178.695 2.328 RESID 54 (A): CA 54.640 54.640 54.224 0.416 RESID 54 (A): CB 18.609 18.609 19.339 -0.730 RESID 54 (A): H 8.003 8.003 7.776 0.227 RESID 55 (A): N 122.442 122.442 115.874 6.568 RESID 55 (A): HA 4.117 4.117 4.493 -0.376 RESID 55 (A): C 179.069 179.069 176.403 2.666 RESID 55 (A): CA 55.478 55.478 50.669 4.809 RESID 55 (A): CB 18.235 18.235 18.252 -0.017 RESID 55 (A): H 8.283 8.283 7.459 0.824 RESID 56 (I): N 119.035 119.035 121.799 -2.764 RESID 56 (I): HA 3.811 3.811 4.144 -0.333 RESID 56 (I): C 177.968 177.968 176.006 1.962 RESID 56 (I): CA 65.950 65.950 61.392 4.559 RESID 56 (I): CB 38.315 38.315 38.782 -0.467 RESID 56 (I): H 8.682 8.682 7.133 1.549 RESID 57 (D): N 119.160 119.160 126.772 -7.612 RESID 57 (D): HA 4.400 4.400 4.401 -0.001 RESID 57 (D): C 179.117 179.117 177.246 1.871 RESID 57 (D): CA 53.690 53.690 56.057 -2.367 RESID 57 (D): CB 40.640 40.640 40.816 -0.176 RESID 57 (D): H 8.393 8.393 8.789 -0.396 RESID 58 (A): N 122.077 122.077 119.853 2.224 RESID 58 (A): HA 4.500 4.500 4.337 0.163 RESID 58 (A): C 180.605 180.605 178.399 2.206 RESID 58 (A): CA 54.968 54.968 51.925 3.043 RESID 58 (A): CB 18.534 18.534 19.287 -0.753 RESID 58 (A): H 8.153 8.153 8.083 0.070 RESID 59 (A): N 123.120 123.120 121.511 1.609 RESID 59 (A): HA 4.046 4.046 3.869 0.177 RESID 59 (A): C 180.385 180.385 178.142 2.243 RESID 59 (A): CA 54.929 54.929 52.550 2.378 RESID 59 (A): H 8.807 8.807 8.280 0.527 RESID 60 (R): N 119.705 119.705 120.986 -1.281 RESID 60 (R): HA 3.988 3.988 4.275 -0.287 RESID 60 (R): C 179.348 179.348 177.004 2.344 RESID 60 (R): CA 59.608 59.608 56.371 3.237 RESID 60 (R): CB 30.295 30.295 30.610 -0.315 RESID 60 (R): H 8.674 8.674 8.504 0.170 RESID 61 (Q): N 119.132 119.132 118.907 0.225 RESID 61 (Q): HA 4.096 4.096 3.944 0.152 RESID 61 (Q): C 177.615 177.615 174.634 2.981 RESID 61 (Q): CA 58.230 58.230 56.037 2.193 RESID 61 (Q): H 8.053 8.053 8.999 -0.946 RESID 62 (A): N 120.910 120.910 119.059 1.851 RESID 62 (A): HA 4.177 4.177 5.292 -1.115 RESID 62 (A): C 179.311 179.311 176.447 2.864 RESID 62 (A): CA 53.947 53.947 49.448 4.499 RESID 62 (A): CB 18.536 18.536 22.223 -3.687 RESID 62 (A): H 7.920 7.920 7.649 0.271 RESID 63 (K): N 117.863 117.863 122.589 -4.726 RESID 63 (K): HA 4.156 4.156 4.474 -0.318 RESID 63 (K): C 178.324 178.324 175.641 2.683 RESID 63 (K): CA 57.887 57.887 53.488 4.399 RESID 63 (K): CB 31.780 31.780 32.669 -0.889 RESID 63 (K): H 7.680 7.680 8.354 -0.674 RESID 64 (L): N 119.697 119.697 127.968 -8.271 RESID 64 (L): HA 4.193 4.193 4.081 0.112 RESID 64 (L): C 178.459 178.459 178.192 0.267 RESID 64 (L): CA 56.443 56.443 54.438 2.005 RESID 64 (L): CB 42.161 42.161 43.637 -1.476 RESID 64 (L): H 7.895 7.895 8.290 -0.395 RESID 65 (M): N 117.184 117.184 117.461 -0.277 RESID 65 (M): HA 4.472 4.472 4.280 0.192 RESID 65 (M): C 177.053 177.053 175.863 1.190 RESID 65 (M): CA 55.889 55.889 59.772 -3.883 RESID 65 (M): CB 33.010 33.010 29.395 3.615 RESID 65 (M): H 7.958 7.958 7.537 0.421 RESID 66 (G): HA 3.850 3.850 4.046 -0.196 RESID 66 (G): C 174.137 174.137 176.144 -2.007 RESID 66 (G): CA 45.590 45.590 47.773 -2.183 RESID 66 (G): CB 30.833 30.833 31.030 -0.197 RESID 67 (S): N 115.622 115.622 113.392 2.230 RESID 67 (S): HA 4.472 4.472 4.114 0.358 RESID 67 (S): C 173.300 173.300 176.855 -3.555 RESID 67 (S): CA 58.182 58.182 61.322 -3.140 RESID 67 (S): CB 64.389 64.389 62.330 2.059 RESID 67 (S): H 8.127 8.127 8.509 -0.382 RESID 68 (A): N 131.351 131.351 123.440 7.911 RESID 68 (A): HA 4.200 4.200 3.987 0.213 RESID 68 (A): C 176.792 176.792 177.644 -0.852 RESID 68 (A): CA 54.116 54.116 55.197 -1.081 RESID 68 (A): CB 20.248 20.248 19.416 0.832 RESID 68 (A): H 7.984 7.984 7.527 0.457 RESID 69 (L): N 119.986 119.986 119.930 0.056 RESID 69 (L): HA 3.350 3.350 3.893 -0.543 RESID 69 (L): C 178.468 178.468 178.638 -0.170 RESID 69 (L): CA 57.919 57.919 58.097 -0.178 RESID 69 (L): CB 41.000 41.000 40.560 0.440 RESID 69 (L): H 9.062 9.062 7.793 1.269 RESID 70 (T): N 114.834 114.834 115.701 -0.867 RESID 70 (T): HA 4.100 4.100 3.969 0.131 RESID 70 (T): C 176.391 176.391 176.844 -0.453 RESID 70 (T): CA 61.833 61.833 66.386 -4.553 RESID 70 (T): CB 68.267 68.267 69.022 -0.755 RESID 70 (T): H 7.710 7.710 7.988 -0.278 RESID 71 (M): N 120.233 120.233 121.376 -1.143 RESID 71 (M): HA 3.850 3.850 3.975 -0.125 RESID 71 (M): C 178.145 178.145 177.663 0.482 RESID 71 (M): CA 58.768 58.768 58.509 0.259 RESID 71 (M): CB 31.233 31.233 32.368 -1.135 RESID 71 (M): H 7.034 7.034 8.076 -1.042 RESID 72 (M): N 118.621 118.621 115.883 2.738 RESID 72 (M): HA 3.800 3.800 4.394 -0.594 RESID 72 (M): C 178.930 178.930 177.050 1.880 RESID 72 (M): CA 56.500 56.500 56.536 -0.036 RESID 72 (M): CB 32.733 32.733 31.738 0.995 RESID 72 (M): H 7.839 7.839 7.796 0.043 RESID 73 (A): N 120.567 120.567 122.912 -2.345 RESID 73 (A): HA 4.135 4.135 4.067 0.068 RESID 73 (A): C 179.332 179.332 179.051 0.281 RESID 73 (A): CA 54.080 54.080 54.166 -0.086 RESID 73 (A): CB 18.453 18.453 18.668 -0.215 RESID 73 (A): H 8.240 8.240 7.934 0.306 RESID 74 (R): N 116.784 116.784 118.310 -1.526 RESID 74 (R): HA 4.137 4.137 4.115 0.022 RESID 74 (R): C 177.511 177.511 177.340 0.171 RESID 74 (R): CA 57.596 57.596 56.498 1.098 RESID 74 (R): CB 30.406 30.406 29.860 0.546 RESID 74 (R): H 7.382 7.382 7.604 -0.222 RESID 75 (K): N 118.548 118.548 117.373 1.175 RESID 75 (K): HA 4.306 4.306 3.896 0.410 RESID 75 (K): C 176.937 176.937 176.392 0.545 RESID 75 (K): CA 55.000 55.000 56.592 -1.591 RESID 75 (K): CB 32.750 32.750 31.371 1.379 RESID 75 (K): H 7.732 7.732 8.225 -0.493 RESID 76 (M): N 120.367 120.367 117.853 2.514 RESID 76 (M): HA 4.443 4.443 4.211 0.232 RESID 76 (M): C 175.539 175.539 176.911 -1.372 RESID 76 (M): CA 55.500 55.500 58.139 -2.639 RESID 76 (M): CB 32.733 32.733 32.921 -0.188 RESID 76 (M): H 7.863 7.863 8.023 -0.160 N HA C CA CB H RESID 3 (Q): 1.791 -0.144 1.300 -2.066 -1.987 0.702 RESID 4 (L): 2.032 0.201 2.050 -0.682 0.268 -0.036 RESID 5 (T): -1.548 0.120 1.466 -1.178 1.283 0.693 RESID 6 (E): -1.494 0.025 2.204 -0.797 -0.500 0.285 RESID 7 (E): 1.098 0.187 0.781 0.136 -0.036 0.057 RESID 8 (Q): 2.416 -0.259 -0.228 -0.901 1.104 -0.661 RESID 9 (I): 2.540 -0.375 0.247 1.683 0.279 0.731 RESID 10 (A): -1.756 0.241 1.781 0.160 -0.400 0.153 RESID 11 (E): -0.332 0.097 2.004 -0.058 -0.302 -0.776 RESID 12 (F): 1.036 0.519 1.706 -1.907 -1.804 0.218 RESID 13 (K): 3.431 0.700 0.794 1.023 0.313 2.013 RESID 14 (E): 2.329 0.254 1.055 0.047 0.332 0.007 RESID 15 (A): 0.162 0.452 -0.602 0.293 -0.434 0.170 RESID 16 (F): 0.458 -0.673 1.362 2.530 1.404 0.058 RESID 17 (S): -0.976 0.883 -0.896 -0.176 0.638 0.399 RESID 18 (L): 0.286 0.092 -1.168 -0.728 -0.163 0.183 RESID 19 (F): -5.118 0.196 -1.349 -1.318 2.977 -0.367 RESID 20 (D): -3.059 -0.223 0.315 -1.741 -0.211 -0.434 RESID 21 (K): 1.347 0.042 1.030 -0.598 2.095 -0.877 RESID 22 (D): 0.008 0.176 0.741 -1.284 0.041 0.283 RESID 23 (G): 0.502 ----- 0.399 1.017 ----- -0.049 RESID 24 (D): 0.682 -0.094 -0.098 0.925 -0.699 0.244 RESID 25 (G): 3.389 ----- 0.452 -0.341 ----- 1.085 RESID 26 (T): 2.574 0.732 1.170 -0.133 0.711 -0.516 RESID 27 (I): 5.199 -0.382 0.547 1.277 -1.370 1.912 RESID 28 (T): -3.659 -0.167 0.360 -1.475 1.004 -0.117 RESID 29 (T): -1.428 -0.099 1.146 -0.412 -0.010 0.363 RESID 30 (K): 0.240 0.102 1.194 -0.882 0.341 -0.545 RESID 31 (E): 2.548 -0.055 -0.122 0.170 0.411 -0.428 RESID 32 (L): -0.592 -0.077 0.367 0.223 0.739 0.324 RESID 33 (G): -0.648 ----- -0.740 1.031 ----- -0.051 RESID 34 (T): -0.681 -0.011 0.901 -0.419 0.723 -0.081 RESID 35 (V): 0.854 0.047 1.426 0.072 0.257 0.579 RESID 36 (M): 0.337 0.038 1.432 -0.913 -0.963 0.361 RESID 37 (R): -1.815 0.663 2.183 1.082 0.091 0.227 RESID 38 (S): 3.421 0.171 -0.805 0.452 -0.162 -0.238 RESID 39 (L): 0.872 -0.180 0.186 -0.935 -0.880 -0.017 RESID 40 (G): 0.189 ----- 1.220 0.608 ----- -0.121 RESID 41 (Q): -2.229 -0.451 -0.690 1.538 -1.773 0.234 RESID 42 (N): -4.774 0.023 ----- ----- ----- -0.574 RESID 43 (P): ----- 0.707 1.640 -0.985 -0.561 ----- RESID 44 (T): 0.482 0.283 0.101 -2.237 2.255 0.917 RESID 45 (E): -6.446 -0.009 0.893 0.166 0.301 0.186 RESID 46 (T): -2.620 -0.043 -1.673 -2.880 2.634 -0.156 RESID 47 (G): 4.352 -0.162 -2.386 -1.902 0.555 0.515 RESID 48 (A): 2.414 0.372 -2.002 -1.899 0.851 0.883 RESID 49 (A): 1.506 0.400 -1.506 -2.272 -2.367 -0.519 RESID 50 (L): -0.141 -0.102 -1.498 -1.905 -0.070 0.536 RESID 51 (S): 0.563 -0.132 -1.262 0.644 -3.740 0.047 RESID 52 (W): 3.943 0.417 0.404 0.869 0.111 0.139 RESID 53 (Q): -0.643 -0.131 -0.363 1.171 -0.783 0.809 RESID 54 (A): -2.380 0.168 2.328 0.416 -0.730 0.227 RESID 55 (A): 6.568 -0.376 2.666 4.809 -0.017 0.824 RESID 56 (I): -2.764 -0.333 1.962 4.559 -0.467 1.549 RESID 57 (D): -7.612 -0.001 1.871 -2.367 -0.176 -0.396 RESID 58 (A): 2.224 0.163 2.206 3.043 -0.753 0.070 RESID 59 (A): 1.609 0.177 2.243 2.378 ----- 0.527 RESID 60 (R): -1.281 -0.287 2.344 3.237 -0.315 0.170 RESID 61 (Q): 0.225 0.152 2.981 2.193 ----- -0.946 RESID 62 (A): 1.851 -1.115 2.864 4.499 -3.687 0.271 RESID 63 (K): -4.726 -0.318 2.683 4.399 -0.889 -0.674 RESID 64 (L): -8.271 0.112 0.267 2.005 -1.476 -0.395 RESID 65 (M): -0.277 0.192 1.190 -3.883 3.615 0.421 RESID 66 (G): ----- -0.196 -2.007 -2.183 -0.197 ----- RESID 67 (S): 2.230 0.358 -3.555 -3.140 2.059 -0.382 RESID 68 (A): 7.911 0.213 -0.852 -1.081 0.832 0.457 RESID 69 (L): 0.056 -0.543 -0.170 -0.178 0.440 1.269 RESID 70 (T): -0.867 0.131 -0.453 -4.553 -0.755 -0.278 RESID 71 (M): -1.143 -0.125 0.482 0.259 -1.135 -1.042 RESID 72 (M): 2.738 -0.594 1.880 -0.036 0.995 0.043 RESID 73 (A): -2.345 0.068 0.281 -0.086 -0.215 0.306 RESID 74 (R): -1.526 0.022 0.171 1.098 0.546 -0.222 RESID 75 (K): 1.175 0.410 0.545 -1.591 1.379 -0.493 RESID 76 (M): 2.514 0.232 -1.372 -2.639 -0.188 -0.160 DATA CS_STAT_INFO N RMS: 3.629 ppm Count: 93 Average Difference: 0.053 +/- 3.648 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 104 Average Difference: -0.075 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 96 Average Difference: -0.468 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.728 ppm Count: 97 Average Difference: -0.007 +/- 1.737 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 86 Average Difference: -0.033 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 93 Average Difference: -0.139 +/- 0.618 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.669 -0.053 RESID 2 (D): C 175.975 175.975 176.379 -0.404 RESID 2 (D): CA 54.666 54.666 54.028 0.638 RESID 2 (D): CB 41.188 41.188 41.633 -0.445 RESID 3 (Q): N 119.995 119.995 121.998 -2.003 RESID 3 (Q): HA 4.383 4.383 4.244 0.139 RESID 3 (Q): C 175.927 175.927 175.662 0.265 RESID 3 (Q): CA 52.653 52.653 55.427 -2.774 RESID 3 (Q): CB 29.234 29.234 29.327 -0.093 RESID 3 (Q): H 8.414 8.414 8.228 0.186 RESID 4 (L): N 123.586 123.586 121.426 2.160 RESID 4 (L): HA 4.670 4.670 4.269 0.401 RESID 4 (L): C 177.983 177.983 176.937 1.046 RESID 4 (L): CA 54.666 54.666 56.255 -1.589 RESID 4 (L): CB 43.532 43.532 42.386 1.146 RESID 4 (L): H 8.352 8.352 8.500 -0.148 RESID 5 (T): N 113.292 113.292 112.261 1.031 RESID 5 (T): HA 4.470 4.470 4.317 0.153 RESID 5 (T): C 175.729 175.729 174.258 1.471 RESID 5 (T): CA 60.526 60.526 61.458 -0.932 RESID 5 (T): CB 71.541 71.541 69.599 1.942 RESID 5 (T): H 8.735 8.735 7.929 0.806 RESID 6 (E): N 120.507 120.507 121.369 -0.862 RESID 6 (E): HA 3.991 3.991 4.005 -0.014 RESID 6 (E): C 179.816 179.816 177.717 2.099 RESID 6 (E): CA 59.940 59.940 60.200 -0.260 RESID 6 (E): CB 29.234 29.234 29.718 -0.484 RESID 6 (E): H 9.060 9.060 8.795 0.265 RESID 7 (E): N 120.000 120.000 119.507 0.493 RESID 7 (E): HA 4.085 4.085 3.832 0.253 RESID 7 (E): C 179.588 179.588 178.772 0.816 RESID 7 (E): CA 59.940 59.940 59.894 0.046 RESID 7 (E): CB 28.833 28.833 29.174 -0.341 RESID 7 (E): H 8.770 8.770 7.917 0.853 RESID 8 (Q): N 120.798 120.798 118.668 2.130 RESID 8 (Q): HA 3.830 3.830 4.087 -0.257 RESID 8 (Q): C 178.179 178.179 178.998 -0.819 RESID 8 (Q): CA 58.320 58.320 58.879 -0.559 RESID 8 (Q): CB 29.233 29.233 28.088 1.145 RESID 8 (Q): H 7.755 7.755 8.262 -0.507 RESID 9 (I): N 119.028 119.028 115.866 3.162 RESID 9 (I): HA 3.600 3.600 3.993 -0.393 RESID 9 (I): C 178.147 178.147 177.898 0.249 RESID 9 (I): CA 66.620 66.620 64.970 1.650 RESID 9 (I): CB 37.652 37.652 37.185 0.467 RESID 9 (I): H 8.253 8.253 7.569 0.684 RESID 10 (A): N 120.587 120.587 122.484 -1.897 RESID 10 (A): HA 4.140 4.140 3.941 0.199 RESID 10 (A): C 181.279 181.279 179.650 1.629 RESID 10 (A): CA 55.252 55.252 55.193 0.059 RESID 10 (A): CB 17.500 17.500 17.899 -0.399 RESID 10 (A): H 8.051 8.051 8.359 -0.308 RESID 11 (E): N 120.436 120.436 120.492 -0.056 RESID 11 (E): HA 4.195 4.195 4.155 0.040 RESID 11 (E): C 180.542 180.542 178.550 1.992 RESID 11 (E): CA 59.354 59.354 59.329 0.025 RESID 11 (E): CB 29.234 29.234 29.640 -0.406 RESID 11 (E): H 7.795 7.795 8.603 -0.808 RESID 12 (F): N 120.654 120.654 120.784 -0.130 RESID 12 (F): HA 5.050 5.050 4.692 0.358 RESID 12 (F): C 179.155 179.155 177.586 1.569 RESID 12 (F): CA 58.760 58.760 60.201 -1.441 RESID 12 (F): CB 37.000 37.000 39.152 -2.152 RESID 12 (F): H 8.541 8.541 8.439 0.102 RESID 13 (K): N 123.600 123.600 120.168 3.432 RESID 13 (K): HA 3.993 3.993 3.250 0.743 RESID 13 (K): C 179.523 179.523 178.588 0.935 RESID 13 (K): CA 59.940 59.940 59.223 0.717 RESID 13 (K): CB 31.733 31.733 31.692 0.042 RESID 13 (K): H 9.279 9.279 7.648 1.631 RESID 14 (E): N 121.150 121.150 119.073 2.077 RESID 14 (E): HA 4.121 4.121 3.944 0.177 RESID 14 (E): C 179.859 179.859 178.799 1.060 RESID 14 (E): CA 59.354 59.354 59.295 0.059 RESID 14 (E): CB 29.733 29.733 29.414 0.319 RESID 14 (E): H 8.036 8.036 7.932 0.104 RESID 15 (A): N 122.010 122.010 121.712 0.298 RESID 15 (A): HA 4.349 4.349 3.927 0.422 RESID 15 (A): C 178.785 178.785 179.342 -0.557 RESID 15 (A): CA 55.252 55.252 55.015 0.237 RESID 15 (A): CB 18.000 18.000 18.461 -0.461 RESID 15 (A): H 8.034 8.034 7.840 0.194 RESID 16 (F): N 119.032 119.032 118.877 0.155 RESID 16 (F): HA 3.300 3.300 3.801 -0.501 RESID 16 (F): C 178.534 178.534 177.132 1.402 RESID 16 (F): CA 62.000 62.000 60.369 1.631 RESID 16 (F): CB 40.000 40.000 38.754 1.246 RESID 16 (F): H 8.633 8.633 8.307 0.326 RESID 17 (S): N 113.786 113.786 115.104 -1.318 RESID 17 (S): HA 4.100 4.100 3.340 0.760 RESID 17 (S): C 174.639 174.639 176.241 -1.602 RESID 17 (S): CA 61.500 61.500 61.501 -0.001 RESID 17 (S): CB 63.500 63.500 62.959 0.541 RESID 17 (S): H 8.215 8.215 8.087 0.128 RESID 18 (L): N 120.113 120.113 119.820 0.293 RESID 18 (L): HA 3.880 3.880 3.797 0.083 RESID 18 (L): C 177.151 177.151 178.260 -1.109 RESID 18 (L): CA 56.500 56.500 57.135 -0.635 RESID 18 (L): CB 41.500 41.500 41.794 -0.294 RESID 18 (L): H 7.417 7.417 7.270 0.147 RESID 19 (F): N 112.070 112.070 115.174 -3.104 RESID 19 (F): HA 4.400 4.400 4.147 0.253 RESID 19 (F): C 175.699 175.699 176.841 -1.142 RESID 19 (F): CA 58.400 58.400 59.363 -0.963 RESID 19 (F): CB 41.900 41.900 39.028 2.872 RESID 19 (F): H 7.043 7.043 6.992 0.051 RESID 20 (D): N 116.223 116.223 119.740 -3.517 RESID 20 (D): HA 4.600 4.600 4.680 -0.080 RESID 20 (D): C 177.625 177.625 177.013 0.612 RESID 20 (D): CA 52.322 52.322 53.670 -1.348 RESID 20 (D): CB 39.430 39.430 38.975 0.455 RESID 20 (D): H 7.484 7.484 7.936 -0.452 RESID 21 (K): N 124.544 124.544 121.810 2.734 RESID 21 (K): HA 4.000 4.000 3.883 0.117 RESID 21 (K): C 178.513 178.513 177.840 0.673 RESID 21 (K): CA 57.700 57.700 58.425 -0.725 RESID 21 (K): CB 34.200 34.200 31.960 2.240 RESID 21 (K): H 7.601 7.601 8.558 -0.957 RESID 22 (D): N 114.320 114.320 115.082 -0.762 RESID 22 (D): HA 4.634 4.634 4.440 0.194 RESID 22 (D): C 178.039 178.039 177.635 0.404 RESID 22 (D): CA 52.908 52.908 54.309 -1.401 RESID 22 (D): CB 40.016 40.016 39.970 0.046 RESID 22 (D): H 8.241 8.241 8.216 0.025 RESID 23 (G): N 109.478 109.478 109.321 0.157 RESID 23 (G): C 175.427 175.427 174.896 0.531 RESID 23 (G): CA 47.048 47.048 46.045 1.003 RESID 23 (G): H 7.680 7.680 8.136 -0.456 RESID 24 (D): N 121.007 121.007 119.848 1.159 RESID 24 (D): HA 4.500 4.500 4.598 -0.098 RESID 24 (D): C 177.660 177.660 177.704 -0.044 RESID 24 (D): CA 54.080 54.080 53.229 0.851 RESID 24 (D): CB 40.602 40.602 41.235 -0.633 RESID 24 (D): H 8.523 8.523 8.407 0.116 RESID 25 (G): N 112.961 112.961 108.928 4.033 RESID 25 (G): C 174.198 174.198 173.537 0.661 RESID 25 (G): CA 45.290 45.290 45.457 -0.167 RESID 25 (G): H 10.539 10.539 8.906 1.633 RESID 26 (T): N 112.593 112.593 110.633 1.960 RESID 26 (T): HA 5.560 5.560 4.842 0.718 RESID 26 (T): C 173.991 173.991 172.588 1.403 RESID 26 (T): CA 59.500 59.500 59.899 -0.399 RESID 26 (T): CB 73.299 73.299 72.271 1.028 RESID 26 (T): H 8.304 8.304 8.502 -0.198 RESID 27 (I): N 126.868 126.868 122.205 4.663 RESID 27 (I): HA 4.750 4.750 4.785 -0.035 RESID 27 (I): C 176.338 176.338 175.524 0.814 RESID 27 (I): CA 61.112 61.112 60.006 1.106 RESID 27 (I): CB 40.000 40.000 40.323 -0.323 RESID 27 (I): H 9.988 9.988 8.257 1.731 RESID 28 (T): N 116.237 116.237 121.631 -5.394 RESID 28 (T): HA 4.850 4.850 4.976 -0.126 RESID 28 (T): C 176.422 176.422 176.153 0.269 RESID 28 (T): CA 59.000 59.000 60.834 -1.834 RESID 28 (T): CB 72.713 72.713 71.102 1.611 RESID 28 (T): H 8.233 8.233 8.641 -0.408 RESID 29 (T): N 114.660 114.660 117.379 -2.719 RESID 29 (T): HA 3.800 3.800 3.933 -0.133 RESID 29 (T): C 177.772 177.772 176.250 1.522 RESID 29 (T): CA 66.767 66.767 66.612 0.155 RESID 29 (T): CB 68.611 68.611 68.787 -0.176 RESID 29 (T): H 9.316 9.316 8.723 0.593 RESID 30 (K): N 121.300 121.300 121.339 -0.039 RESID 30 (K): HA 4.128 4.128 4.026 0.102 RESID 30 (K): C 180.194 180.194 178.958 1.236 RESID 30 (K): CA 59.354 59.354 60.297 -0.944 RESID 30 (K): CB 32.164 32.164 31.827 0.337 RESID 30 (K): H 7.900 7.900 8.458 -0.558 RESID 31 (E): N 122.184 122.184 119.616 2.568 RESID 31 (E): HA 4.000 4.000 4.023 -0.023 RESID 31 (E): C 178.964 178.964 178.996 -0.032 RESID 31 (E): CA 59.940 59.940 59.762 0.178 RESID 31 (E): CB 29.820 29.820 29.330 0.490 RESID 31 (E): H 7.900 7.900 8.200 -0.300 RESID 32 (L): N 120.000 120.000 120.660 -0.660 RESID 32 (L): HA 4.150 4.150 4.147 0.003 RESID 32 (L): C 179.190 179.190 178.766 0.424 RESID 32 (L): CA 58.182 58.182 58.015 0.167 RESID 32 (L): CB 42.360 42.360 41.640 0.720 RESID 32 (L): H 8.600 8.600 8.301 0.299 RESID 33 (G): N 105.412 105.412 106.017 -0.605 RESID 33 (G): C 175.371 175.371 176.070 -0.699 RESID 33 (G): CA 48.806 48.806 47.761 1.045 RESID 33 (G): H 8.730 8.730 8.680 0.050 RESID 34 (T): N 118.762 118.762 119.282 -0.520 RESID 34 (T): HA 3.950 3.950 4.003 -0.053 RESID 34 (T): C 177.681 177.681 176.515 1.166 RESID 34 (T): CA 66.767 66.767 67.414 -0.647 RESID 34 (T): CB 69.197 69.197 68.588 0.608 RESID 34 (T): H 8.104 8.104 7.978 0.126 RESID 35 (V): N 122.943 122.943 122.127 0.816 RESID 35 (V): HA 3.670 3.670 3.700 -0.030 RESID 35 (V): C 179.691 179.691 178.516 1.175 RESID 35 (V): CA 66.567 66.567 66.696 -0.129 RESID 35 (V): CB 31.833 31.833 31.228 0.605 RESID 35 (V): H 8.230 8.230 7.769 0.461 RESID 36 (M): N 118.074 118.074 117.310 0.764 RESID 36 (M): HA 4.124 4.124 4.170 -0.046 RESID 36 (M): C 179.518 179.518 178.378 1.140 RESID 36 (M): CA 58.400 58.400 57.682 0.718 RESID 36 (M): CB 31.233 31.233 31.265 -0.032 RESID 36 (M): H 8.746 8.746 8.660 0.086 RESID 37 (R): N 118.931 118.931 121.176 -2.245 RESID 37 (R): HA 4.850 4.850 4.200 0.650 RESID 37 (R): C 181.608 181.608 179.443 2.165 RESID 37 (R): CA 59.354 59.354 59.096 0.258 RESID 37 (R): CB 29.820 29.820 30.039 -0.219 RESID 37 (R): H 8.559 8.559 8.809 -0.250 RESID 38 (S): N 119.164 119.164 116.779 2.385 RESID 38 (S): HA 4.445 4.445 4.233 0.212 RESID 38 (S): C 175.212 175.212 176.004 -0.792 RESID 38 (S): CA 61.698 61.698 61.661 0.037 RESID 38 (S): CB 62.733 62.733 62.758 -0.025 RESID 38 (S): H 8.075 8.075 8.573 -0.498 RESID 39 (L): N 120.667 120.667 118.675 1.992 RESID 39 (L): HA 4.230 4.230 4.424 -0.194 RESID 39 (L): C 177.740 177.740 177.490 0.250 RESID 39 (L): CA 54.303 54.303 55.231 -0.928 RESID 39 (L): CB 41.774 41.774 42.703 -0.929 RESID 39 (L): H 7.419 7.419 7.398 0.021 RESID 40 (G): N 107.175 107.175 106.682 0.493 RESID 40 (G): C 174.723 174.723 174.014 0.709 RESID 40 (G): CA 45.500 45.500 44.578 0.922 RESID 40 (G): H 7.900 7.900 7.959 -0.059 RESID 41 (Q): N 117.918 117.918 120.182 -2.264 RESID 41 (Q): HA 4.130 4.130 4.363 -0.233 RESID 41 (Q): C 174.428 174.428 176.172 -1.744 RESID 41 (Q): CA 55.000 55.000 55.175 -0.174 RESID 41 (Q): CB 29.820 29.820 29.972 -0.152 RESID 41 (Q): H 7.746 7.746 8.120 -0.374 RESID 42 (N): N 119.000 119.000 123.196 -4.196 RESID 42 (N): HA 4.600 4.600 4.595 0.005 RESID 42 (N): H 8.250 8.250 8.626 -0.376 RESID 43 (P): HA 5.200 5.200 4.432 0.768 RESID 43 (P): C 177.909 177.909 176.389 1.520 RESID 43 (P): CA 62.284 62.284 63.053 -0.769 RESID 43 (P): CB 31.733 31.733 32.304 -0.571 RESID 44 (T): N 113.390 113.390 107.679 5.711 RESID 44 (T): HA 4.450 4.450 4.122 0.328 RESID 44 (T): C 175.483 175.483 174.563 0.920 RESID 44 (T): CA 60.526 60.526 62.138 -1.612 RESID 44 (T): CB 71.541 71.541 68.978 2.563 RESID 44 (T): H 8.982 8.982 7.993 0.989 RESID 45 (E): N 120.632 120.632 126.304 -5.672 RESID 45 (E): HA 3.950 3.950 4.137 -0.187 RESID 45 (E): C 179.348 179.348 178.150 1.198 RESID 45 (E): CA 59.000 59.000 58.095 0.905 RESID 45 (E): CB 29.733 29.733 29.617 0.116 RESID 45 (E): H 8.854 8.854 8.713 0.141 RESID 46 (T): N 121.035 121.035 122.419 -1.384 RESID 46 (T): HA 4.121 4.121 4.271 -0.150 RESID 46 (T): C 175.463 175.463 176.702 -1.239 RESID 46 (T): CA 62.324 62.324 64.916 -2.592 RESID 46 (T): CB 70.088 70.088 67.626 2.462 RESID 46 (T): H 8.295 8.295 8.427 -0.132 RESID 47 (G): N 111.232 111.232 106.719 4.513 RESID 47 (G): HA 3.937 3.937 3.966 -0.029 RESID 47 (G): C 174.998 174.998 177.272 -2.274 RESID 47 (G): CA 45.921 45.921 48.151 -2.230 RESID 47 (G): CB 29.820 29.820 29.221 0.599 RESID 47 (G): H 8.720 8.720 8.390 0.330 RESID 48 (A): N 124.417 124.417 121.871 2.546 RESID 48 (A): HA 4.282 4.282 3.963 0.319 RESID 48 (A): C 177.866 177.866 179.770 -1.904 RESID 48 (A): CA 53.825 53.825 55.259 -1.434 RESID 48 (A): CB 19.387 19.387 18.480 0.907 RESID 48 (A): H 8.365 8.365 8.174 0.191 RESID 49 (A): N 122.129 122.129 119.642 2.487 RESID 49 (A): HA 4.246 4.246 3.891 0.355 RESID 49 (A): C 178.647 178.647 179.891 -1.244 RESID 49 (A): CA 53.171 53.171 55.227 -2.055 RESID 49 (A): CB 16.149 16.149 18.547 -2.398 RESID 49 (A): H 8.318 8.318 7.990 0.328 RESID 50 (L): N 120.817 120.817 121.235 -0.418 RESID 50 (L): HA 4.125 4.125 4.228 -0.103 RESID 50 (L): C 177.367 177.367 178.609 -1.242 RESID 50 (L): CA 55.726 55.726 57.308 -1.582 RESID 50 (L): CB 42.100 42.100 42.026 0.074 RESID 50 (L): H 8.126 8.126 7.367 0.759 RESID 51 (S): N 116.273 116.273 115.225 1.048 RESID 51 (S): HA 4.057 4.057 4.147 -0.090 RESID 51 (S): C 175.939 175.939 177.313 -1.374 RESID 51 (S): CA 61.429 61.429 61.109 0.320 RESID 51 (S): CB 28.648 28.648 32.161 -3.514 RESID 51 (S): H 7.917 7.917 7.802 0.115 RESID 52 (W): N 123.132 123.132 119.848 3.284 RESID 52 (W): HA 4.597 4.597 4.069 0.528 RESID 52 (W): C 178.377 178.377 178.020 0.357 RESID 52 (W): CA 61.665 61.665 61.056 0.609 RESID 52 (W): CB 29.388 29.388 29.187 0.201 RESID 52 (W): H 8.732 8.732 8.410 0.322 RESID 53 (Q): N 117.115 117.115 118.486 -1.371 RESID 53 (Q): HA 3.969 3.969 4.096 -0.127 RESID 53 (Q): C 177.779 177.779 178.637 -0.858 RESID 53 (Q): CA 59.332 59.332 58.651 0.681 RESID 53 (Q): CB 28.150 28.150 28.249 -0.099 RESID 53 (Q): H 8.480 8.480 7.684 0.796 RESID 54 (A): N 120.557 120.557 121.166 -0.609 RESID 54 (A): HA 4.268 4.268 4.162 0.106 RESID 54 (A): C 181.023 181.023 178.612 2.411 RESID 54 (A): CA 54.640 54.640 54.162 0.478 RESID 54 (A): CB 18.609 18.609 19.308 -0.699 RESID 54 (A): H 8.003 8.003 7.483 0.520 RESID 55 (A): N 122.442 122.442 115.017 7.425 RESID 55 (A): HA 4.117 4.117 4.449 -0.332 RESID 55 (A): C 179.069 179.069 176.818 2.251 RESID 55 (A): CA 55.478 55.478 51.207 4.271 RESID 55 (A): CB 18.235 18.235 18.876 -0.641 RESID 55 (A): H 8.283 8.283 7.092 1.191 RESID 56 (I): N 119.035 119.035 120.642 -1.607 RESID 56 (I): HA 3.811 3.811 4.190 -0.379 RESID 56 (I): C 177.968 177.968 175.645 2.323 RESID 56 (I): CA 65.950 65.950 60.306 5.644 RESID 56 (I): CB 38.315 38.315 37.425 0.890 RESID 56 (I): H 8.682 8.682 7.387 1.295 RESID 57 (D): N 119.160 119.160 126.514 -7.354 RESID 57 (D): HA 4.400 4.400 4.392 0.008 RESID 57 (D): C 179.117 179.117 177.065 2.052 RESID 57 (D): CA 53.690 53.690 56.611 -2.921 RESID 57 (D): CB 40.640 40.640 40.877 -0.237 RESID 57 (D): H 8.393 8.393 8.670 -0.277 RESID 58 (A): N 122.077 122.077 120.024 2.053 RESID 58 (A): HA 4.500 4.500 4.247 0.253 RESID 58 (A): C 180.605 180.605 177.872 2.733 RESID 58 (A): CA 54.968 54.968 51.185 3.783 RESID 58 (A): CB 18.534 18.534 19.259 -0.725 RESID 58 (A): H 8.153 8.153 8.025 0.128 RESID 59 (A): N 123.120 123.120 121.843 1.277 RESID 59 (A): HA 4.046 4.046 3.941 0.105 RESID 59 (A): C 180.385 180.385 177.929 2.456 RESID 59 (A): CA 54.929 54.929 53.051 1.878 RESID 59 (A): H 8.807 8.807 8.250 0.557 RESID 60 (R): N 119.705 119.705 118.949 0.756 RESID 60 (R): HA 3.988 3.988 4.233 -0.245 RESID 60 (R): C 179.348 179.348 176.951 2.397 RESID 60 (R): CA 59.608 59.608 56.178 3.430 RESID 60 (R): CB 30.295 30.295 30.161 0.134 RESID 60 (R): H 8.674 8.674 8.220 0.454 RESID 61 (Q): N 119.132 119.132 117.328 1.804 RESID 61 (Q): HA 4.096 4.096 4.094 0.002 RESID 61 (Q): C 177.615 177.615 174.392 3.223 RESID 61 (Q): CA 58.230 58.230 55.911 2.318 RESID 61 (Q): H 8.053 8.053 8.375 -0.322 RESID 62 (A): N 120.910 120.910 118.351 2.559 RESID 62 (A): HA 4.177 4.177 5.189 -1.012 RESID 62 (A): C 179.311 179.311 176.034 3.277 RESID 62 (A): CA 53.947 53.947 49.449 4.498 RESID 62 (A): CB 18.536 18.536 22.183 -3.647 RESID 62 (A): H 7.920 7.920 7.280 0.640 RESID 63 (K): N 117.863 117.863 121.815 -3.952 RESID 63 (K): HA 4.156 4.156 4.525 -0.369 RESID 63 (K): C 178.324 178.324 175.750 2.574 RESID 63 (K): CA 57.887 57.887 55.532 2.355 RESID 63 (K): CB 31.780 31.780 34.967 -3.187 RESID 63 (K): H 7.680 7.680 8.564 -0.884 RESID 64 (L): N 119.697 119.697 126.989 -7.292 RESID 64 (L): HA 4.193 4.193 4.573 -0.380 RESID 64 (L): C 178.459 178.459 178.087 0.372 RESID 64 (L): CA 56.443 56.443 54.254 2.189 RESID 64 (L): CB 42.161 42.161 43.131 -0.970 RESID 64 (L): H 7.895 7.895 8.484 -0.589 RESID 65 (M): N 117.184 117.184 120.319 -3.135 RESID 65 (M): HA 4.472 4.472 4.197 0.275 RESID 65 (M): C 177.053 177.053 176.071 0.982 RESID 65 (M): CA 55.889 55.889 61.666 -5.777 RESID 65 (M): CB 33.010 33.010 30.165 2.845 RESID 65 (M): H 7.958 7.958 9.186 -1.228 RESID 66 (G): HA 3.850 3.850 4.062 -0.212 RESID 66 (G): C 174.137 174.137 176.029 -1.892 RESID 66 (G): CA 45.590 45.590 47.927 -2.337 RESID 66 (G): CB 30.833 30.833 30.853 -0.020 RESID 67 (S): N 115.622 115.622 113.579 2.043 RESID 67 (S): HA 4.472 4.472 4.140 0.332 RESID 67 (S): C 173.300 173.300 176.828 -3.528 RESID 67 (S): CA 58.182 58.182 61.358 -3.176 RESID 67 (S): CB 64.389 64.389 62.355 2.034 RESID 67 (S): H 8.127 8.127 8.488 -0.361 RESID 68 (A): N 131.351 131.351 123.046 8.305 RESID 68 (A): HA 4.200 4.200 3.987 0.213 RESID 68 (A): C 176.792 176.792 177.666 -0.874 RESID 68 (A): CA 54.116 54.116 55.263 -1.147 RESID 68 (A): CB 20.248 20.248 19.369 0.878 RESID 68 (A): H 7.984 7.984 7.650 0.334 RESID 69 (L): N 119.986 119.986 118.486 1.500 RESID 69 (L): HA 3.350 3.350 4.084 -0.734 RESID 69 (L): C 178.468 178.468 177.729 0.739 RESID 69 (L): CA 57.919 57.919 57.429 0.490 RESID 69 (L): CB 41.000 41.000 41.486 -0.485 RESID 69 (L): H 9.062 9.062 7.574 1.488 RESID 70 (T): N 114.834 114.834 114.589 0.245 RESID 70 (T): HA 4.100 4.100 4.069 0.031 RESID 70 (T): C 176.391 176.391 176.681 -0.290 RESID 70 (T): CA 61.833 61.833 65.607 -3.774 RESID 70 (T): CB 68.267 68.267 69.276 -1.009 RESID 70 (T): H 7.710 7.710 7.605 0.105 RESID 71 (M): N 120.233 120.233 120.861 -0.628 RESID 71 (M): HA 3.850 3.850 3.930 -0.080 RESID 71 (M): C 178.145 178.145 177.119 1.026 RESID 71 (M): CA 58.768 58.768 58.930 -0.162 RESID 71 (M): CB 31.233 31.233 31.999 -0.766 RESID 71 (M): H 7.034 7.034 8.114 -1.080 RESID 72 (M): N 118.621 118.621 114.650 3.971 RESID 72 (M): HA 3.800 3.800 4.263 -0.463 RESID 72 (M): C 178.930 178.930 176.401 2.529 RESID 72 (M): CA 56.500 56.500 57.239 -0.738 RESID 72 (M): CB 32.733 32.733 32.366 0.367 RESID 72 (M): H 7.839 7.839 7.519 0.320 RESID 73 (A): N 120.567 120.567 123.204 -2.637 RESID 73 (A): HA 4.135 4.135 4.203 -0.068 RESID 73 (A): C 179.332 179.332 179.387 -0.055 RESID 73 (A): CA 54.080 54.080 53.771 0.309 RESID 73 (A): CB 18.453 18.453 19.316 -0.863 RESID 73 (A): H 8.240 8.240 8.075 0.165 RESID 74 (R): N 116.784 116.784 118.119 -1.335 RESID 74 (R): HA 4.137 4.137 4.039 0.098 RESID 74 (R): C 177.511 177.511 177.241 0.270 RESID 74 (R): CA 57.596 57.596 57.424 0.172 RESID 74 (R): CB 30.406 30.406 29.963 0.443 RESID 74 (R): H 7.382 7.382 7.900 -0.518 RESID 75 (K): N 118.548 118.548 117.054 1.494 RESID 75 (K): HA 4.306 4.306 3.780 0.526 RESID 75 (K): C 176.937 176.937 176.335 0.602 RESID 75 (K): CA 55.000 55.000 58.805 -3.805 RESID 75 (K): CB 32.750 32.750 31.070 1.680 RESID 75 (K): H 7.732 7.732 7.708 0.024 RESID 76 (M): N 120.367 120.367 119.831 0.536 RESID 76 (M): HA 4.443 4.443 4.494 -0.051 RESID 76 (M): C 175.539 175.539 176.113 -0.574 RESID 76 (M): CA 55.500 55.500 56.158 -0.658 RESID 76 (M): CB 32.733 32.733 33.415 -0.682 RESID 76 (M): H 7.863 7.863 8.258 -0.395 N HA C CA CB H RESID 3 (Q): -2.003 0.139 0.265 -2.774 -0.093 0.186 RESID 4 (L): 2.160 0.401 1.046 -1.589 1.146 -0.148 RESID 5 (T): 1.031 0.153 1.471 -0.932 1.942 0.806 RESID 6 (E): -0.862 -0.014 2.099 -0.260 -0.484 0.265 RESID 7 (E): 0.493 0.253 0.816 0.046 -0.341 0.853 RESID 8 (Q): 2.130 -0.257 -0.819 -0.559 1.145 -0.507 RESID 9 (I): 3.162 -0.393 0.249 1.650 0.467 0.684 RESID 10 (A): -1.897 0.199 1.629 0.059 -0.399 -0.308 RESID 11 (E): -0.056 0.040 1.992 0.025 -0.406 -0.808 RESID 12 (F): -0.130 0.358 1.569 -1.441 -2.152 0.102 RESID 13 (K): 3.432 0.743 0.935 0.717 0.042 1.631 RESID 14 (E): 2.077 0.177 1.060 0.059 0.319 0.104 RESID 15 (A): 0.298 0.422 -0.557 0.237 -0.461 0.194 RESID 16 (F): 0.155 -0.501 1.402 1.631 1.246 0.326 RESID 17 (S): -1.318 0.760 -1.602 -0.001 0.541 0.128 RESID 18 (L): 0.293 0.083 -1.109 -0.635 -0.294 0.147 RESID 19 (F): -3.104 0.253 -1.142 -0.963 2.872 0.051 RESID 20 (D): -3.517 -0.080 0.612 -1.348 0.455 -0.452 RESID 21 (K): 2.734 0.117 0.673 -0.725 2.240 -0.957 RESID 22 (D): -0.762 0.194 0.404 -1.401 0.046 0.025 RESID 23 (G): 0.157 ----- 0.531 1.003 ----- -0.456 RESID 24 (D): 1.159 -0.098 -0.044 0.851 -0.633 0.116 RESID 25 (G): 4.033 ----- 0.661 -0.167 ----- 1.633 RESID 26 (T): 1.960 0.718 1.403 -0.399 1.028 -0.198 RESID 27 (I): 4.663 -0.035 0.814 1.106 -0.323 1.731 RESID 28 (T): -5.394 -0.126 0.269 -1.834 1.611 -0.408 RESID 29 (T): -2.719 -0.133 1.522 0.155 -0.176 0.593 RESID 30 (K): -0.039 0.102 1.236 -0.944 0.337 -0.558 RESID 31 (E): 2.568 -0.023 -0.032 0.178 0.490 -0.300 RESID 32 (L): -0.660 0.003 0.424 0.167 0.720 0.299 RESID 33 (G): -0.605 ----- -0.699 1.045 ----- 0.050 RESID 34 (T): -0.520 -0.053 1.166 -0.647 0.608 0.126 RESID 35 (V): 0.816 -0.030 1.175 -0.129 0.605 0.461 RESID 36 (M): 0.764 -0.046 1.140 0.718 -0.032 0.086 RESID 37 (R): -2.245 0.650 2.165 0.258 -0.219 -0.250 RESID 38 (S): 2.385 0.212 -0.792 0.037 -0.025 -0.498 RESID 39 (L): 1.992 -0.194 0.250 -0.928 -0.929 0.021 RESID 40 (G): 0.493 ----- 0.709 0.922 ----- -0.059 RESID 41 (Q): -2.264 -0.233 -1.744 -0.174 -0.152 -0.374 RESID 42 (N): -4.196 0.005 ----- ----- ----- -0.376 RESID 43 (P): ----- 0.768 1.520 -0.769 -0.571 ----- RESID 44 (T): 5.711 0.328 0.920 -1.612 2.563 0.989 RESID 45 (E): -5.672 -0.187 1.198 0.905 0.116 0.141 RESID 46 (T): -1.384 -0.150 -1.239 -2.592 2.462 -0.132 RESID 47 (G): 4.513 -0.029 -2.274 -2.230 0.599 0.330 RESID 48 (A): 2.546 0.319 -1.904 -1.434 0.907 0.191 RESID 49 (A): 2.487 0.355 -1.244 -2.055 -2.398 0.328 RESID 50 (L): -0.418 -0.103 -1.242 -1.582 0.074 0.759 RESID 51 (S): 1.048 -0.090 -1.374 0.320 -3.514 0.115 RESID 52 (W): 3.284 0.528 0.357 0.609 0.201 0.322 RESID 53 (Q): -1.371 -0.127 -0.858 0.681 -0.099 0.796 RESID 54 (A): -0.609 0.106 2.411 0.478 -0.699 0.520 RESID 55 (A): 7.425 -0.332 2.251 4.271 -0.641 1.191 RESID 56 (I): -1.607 -0.379 2.323 5.644 0.890 1.295 RESID 57 (D): -7.354 0.008 2.052 -2.921 -0.237 -0.277 RESID 58 (A): 2.053 0.253 2.733 3.783 -0.725 0.128 RESID 59 (A): 1.277 0.105 2.456 1.878 ----- 0.557 RESID 60 (R): 0.756 -0.245 2.397 3.430 0.134 0.454 RESID 61 (Q): 1.804 0.002 3.223 2.318 ----- -0.322 RESID 62 (A): 2.559 -1.012 3.277 4.498 -3.647 0.640 RESID 63 (K): -3.952 -0.369 2.574 2.355 -3.187 -0.884 RESID 64 (L): -7.292 -0.380 0.372 2.189 -0.970 -0.589 RESID 65 (M): -3.135 0.275 0.982 -5.777 2.845 -1.228 RESID 66 (G): ----- -0.212 -1.892 -2.337 -0.020 ----- RESID 67 (S): 2.043 0.332 -3.528 -3.176 2.034 -0.361 RESID 68 (A): 8.305 0.213 -0.874 -1.147 0.878 0.334 RESID 69 (L): 1.500 -0.734 0.739 0.490 -0.485 1.488 RESID 70 (T): 0.245 0.031 -0.290 -3.774 -1.009 0.105 RESID 71 (M): -0.628 -0.080 1.026 -0.162 -0.766 -1.080 RESID 72 (M): 3.971 -0.463 2.529 -0.738 0.367 0.320 RESID 73 (A): -2.637 -0.068 -0.055 0.309 -0.863 0.165 RESID 74 (R): -1.335 0.098 0.270 0.172 0.443 -0.518 RESID 75 (K): 1.494 0.526 0.602 -3.805 1.680 0.024 RESID 76 (M): 0.536 -0.051 -0.574 -0.658 -0.682 -0.395 DATA CS_STAT_INFO N RMS: 3.683 ppm Count: 93 Average Difference: -0.173 +/- 3.699 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 104 Average Difference: -0.072 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.389 ppm Count: 96 Average Difference: -0.505 +/- 1.301 ppm DATA CS_STAT_INFO CA RMS: 1.743 ppm Count: 97 Average Difference: 0.074 +/- 1.750 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 86 Average Difference: -0.074 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 93 Average Difference: -0.135 +/- 0.623 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.539 0.077 RESID 2 (D): C 175.975 175.975 176.137 -0.162 RESID 2 (D): CA 54.666 54.666 54.953 -0.287 RESID 2 (D): CB 41.188 41.188 40.969 0.219 RESID 3 (Q): N 119.995 119.995 117.867 2.128 RESID 3 (Q): HA 4.383 4.383 4.460 -0.077 RESID 3 (Q): C 175.927 175.927 175.075 0.852 RESID 3 (Q): CA 52.653 52.653 54.633 -1.980 RESID 3 (Q): CB 29.234 29.234 32.303 -3.070 RESID 3 (Q): H 8.414 8.414 7.671 0.743 RESID 4 (L): N 123.586 123.586 120.567 3.019 RESID 4 (L): HA 4.670 4.670 4.419 0.251 RESID 4 (L): C 177.983 177.983 177.020 0.963 RESID 4 (L): CA 54.666 54.666 56.163 -1.497 RESID 4 (L): CB 43.532 43.532 42.016 1.516 RESID 4 (L): H 8.352 8.352 8.544 -0.192 RESID 5 (T): N 113.292 113.292 110.973 2.319 RESID 5 (T): HA 4.470 4.470 4.469 0.001 RESID 5 (T): C 175.729 175.729 174.427 1.302 RESID 5 (T): CA 60.526 60.526 61.550 -1.024 RESID 5 (T): CB 71.541 71.541 70.986 0.555 RESID 5 (T): H 8.735 8.735 7.846 0.889 RESID 6 (E): N 120.507 120.507 123.222 -2.715 RESID 6 (E): HA 3.991 3.991 3.926 0.065 RESID 6 (E): C 179.816 179.816 178.057 1.759 RESID 6 (E): CA 59.940 59.940 60.979 -1.039 RESID 6 (E): CB 29.234 29.234 29.634 -0.400 RESID 6 (E): H 9.060 9.060 8.786 0.274 RESID 7 (E): N 120.000 120.000 118.259 1.741 RESID 7 (E): HA 4.085 4.085 4.006 0.079 RESID 7 (E): C 179.588 179.588 178.910 0.678 RESID 7 (E): CA 59.940 59.940 59.741 0.199 RESID 7 (E): CB 28.833 28.833 28.650 0.183 RESID 7 (E): H 8.770 8.770 8.791 -0.021 RESID 8 (Q): N 120.798 120.798 118.949 1.849 RESID 8 (Q): HA 3.830 3.830 4.100 -0.270 RESID 8 (Q): C 178.179 178.179 178.946 -0.767 RESID 8 (Q): CA 58.320 58.320 58.906 -0.586 RESID 8 (Q): CB 29.233 29.233 28.597 0.636 RESID 8 (Q): H 7.755 7.755 8.259 -0.504 RESID 9 (I): N 119.028 119.028 116.559 2.469 RESID 9 (I): HA 3.600 3.600 3.952 -0.352 RESID 9 (I): C 178.147 178.147 178.154 -0.007 RESID 9 (I): CA 66.620 66.620 65.059 1.560 RESID 9 (I): CB 37.652 37.652 37.365 0.287 RESID 9 (I): H 8.253 8.253 7.862 0.391 RESID 10 (A): N 120.587 120.587 122.832 -2.245 RESID 10 (A): HA 4.140 4.140 3.879 0.261 RESID 10 (A): C 181.279 181.279 179.264 2.015 RESID 10 (A): CA 55.252 55.252 55.294 -0.042 RESID 10 (A): CB 17.500 17.500 18.132 -0.632 RESID 10 (A): H 8.051 8.051 8.329 -0.278 RESID 11 (E): N 120.436 120.436 120.251 0.185 RESID 11 (E): HA 4.195 4.195 4.036 0.159 RESID 11 (E): C 180.542 180.542 178.582 1.960 RESID 11 (E): CA 59.354 59.354 59.466 -0.112 RESID 11 (E): CB 29.234 29.234 29.855 -0.621 RESID 11 (E): H 7.795 7.795 8.542 -0.747 RESID 12 (F): N 120.654 120.654 120.248 0.406 RESID 12 (F): HA 5.050 5.050 4.132 0.918 RESID 12 (F): C 179.155 179.155 177.476 1.679 RESID 12 (F): CA 58.760 58.760 61.106 -2.346 RESID 12 (F): CB 37.000 37.000 38.922 -1.922 RESID 12 (F): H 8.541 8.541 8.712 -0.171 RESID 13 (K): N 123.600 123.600 119.903 3.697 RESID 13 (K): HA 3.993 3.993 3.197 0.796 RESID 13 (K): C 179.523 179.523 178.661 0.862 RESID 13 (K): CA 59.940 59.940 59.067 0.873 RESID 13 (K): CB 31.733 31.733 31.742 -0.009 RESID 13 (K): H 9.279 9.279 7.595 1.684 RESID 14 (E): N 121.150 121.150 118.724 2.426 RESID 14 (E): HA 4.121 4.121 3.920 0.201 RESID 14 (E): C 179.859 179.859 178.773 1.086 RESID 14 (E): CA 59.354 59.354 59.006 0.348 RESID 14 (E): CB 29.733 29.733 29.276 0.457 RESID 14 (E): H 8.036 8.036 8.174 -0.138 RESID 15 (A): N 122.010 122.010 121.545 0.465 RESID 15 (A): HA 4.349 4.349 3.568 0.781 RESID 15 (A): C 178.785 178.785 179.124 -0.339 RESID 15 (A): CA 55.252 55.252 54.620 0.631 RESID 15 (A): CB 18.000 18.000 18.110 -0.110 RESID 15 (A): H 8.034 8.034 8.127 -0.093 RESID 16 (F): N 119.032 119.032 119.132 -0.100 RESID 16 (F): HA 3.300 3.300 3.979 -0.679 RESID 16 (F): C 178.534 178.534 176.985 1.549 RESID 16 (F): CA 62.000 62.000 59.775 2.225 RESID 16 (F): CB 40.000 40.000 38.550 1.450 RESID 16 (F): H 8.633 8.633 8.037 0.596 RESID 17 (S): N 113.786 113.786 113.692 0.094 RESID 17 (S): HA 4.100 4.100 3.264 0.836 RESID 17 (S): C 174.639 174.639 175.790 -1.151 RESID 17 (S): CA 61.500 61.500 60.167 1.333 RESID 17 (S): CB 63.500 63.500 62.650 0.850 RESID 17 (S): H 8.215 8.215 7.380 0.835 RESID 18 (L): N 120.113 120.113 119.885 0.228 RESID 18 (L): HA 3.880 3.880 3.800 0.080 RESID 18 (L): C 177.151 177.151 178.344 -1.193 RESID 18 (L): CA 56.500 56.500 56.986 -0.486 RESID 18 (L): CB 41.500 41.500 41.787 -0.287 RESID 18 (L): H 7.417 7.417 7.012 0.405 RESID 19 (F): N 112.070 112.070 115.580 -3.510 RESID 19 (F): HA 4.400 4.400 4.211 0.189 RESID 19 (F): C 175.699 175.699 176.544 -0.845 RESID 19 (F): CA 58.400 58.400 58.018 0.382 RESID 19 (F): CB 41.900 41.900 38.764 3.136 RESID 19 (F): H 7.043 7.043 6.997 0.046 RESID 20 (D): N 116.223 116.223 120.152 -3.929 RESID 20 (D): HA 4.600 4.600 4.507 0.093 RESID 20 (D): C 177.625 177.625 177.141 0.484 RESID 20 (D): CA 52.322 52.322 54.656 -2.334 RESID 20 (D): CB 39.430 39.430 39.730 -0.300 RESID 20 (D): H 7.484 7.484 7.631 -0.147 RESID 21 (K): N 124.544 124.544 123.912 0.632 RESID 21 (K): HA 4.000 4.000 3.970 0.029 RESID 21 (K): C 178.513 178.513 178.029 0.484 RESID 21 (K): CA 57.700 57.700 58.388 -0.688 RESID 21 (K): CB 34.200 34.200 32.289 1.911 RESID 21 (K): H 7.601 7.601 8.400 -0.799 RESID 22 (D): N 114.320 114.320 116.216 -1.896 RESID 22 (D): HA 4.634 4.634 4.475 0.159 RESID 22 (D): C 178.039 178.039 177.136 0.903 RESID 22 (D): CA 52.908 52.908 54.777 -1.869 RESID 22 (D): CB 40.016 40.016 40.779 -0.763 RESID 22 (D): H 8.241 8.241 7.927 0.314 RESID 23 (G): N 109.478 109.478 108.566 0.912 RESID 23 (G): C 175.427 175.427 174.659 0.768 RESID 23 (G): CA 47.048 47.048 45.970 1.078 RESID 23 (G): H 7.680 7.680 7.802 -0.122 RESID 24 (D): N 121.007 121.007 120.201 0.806 RESID 24 (D): HA 4.500 4.500 4.595 -0.095 RESID 24 (D): C 177.660 177.660 177.699 -0.039 RESID 24 (D): CA 54.080 54.080 53.178 0.902 RESID 24 (D): CB 40.602 40.602 41.558 -0.956 RESID 24 (D): H 8.523 8.523 8.068 0.455 RESID 25 (G): N 112.961 112.961 109.667 3.294 RESID 25 (G): C 174.198 174.198 173.347 0.851 RESID 25 (G): CA 45.290 45.290 45.386 -0.097 RESID 25 (G): H 10.539 10.539 9.380 1.159 RESID 26 (T): N 112.593 112.593 110.396 2.197 RESID 26 (T): HA 5.560 5.560 4.886 0.674 RESID 26 (T): C 173.991 173.991 173.084 0.907 RESID 26 (T): CA 59.500 59.500 59.795 -0.295 RESID 26 (T): CB 73.299 73.299 72.395 0.904 RESID 26 (T): H 8.304 8.304 8.493 -0.189 RESID 27 (I): N 126.868 126.868 122.426 4.442 RESID 27 (I): HA 4.750 4.750 4.889 -0.139 RESID 27 (I): C 176.338 176.338 175.494 0.844 RESID 27 (I): CA 61.112 61.112 60.323 0.789 RESID 27 (I): CB 40.000 40.000 40.802 -0.802 RESID 27 (I): H 9.988 9.988 8.305 1.683 RESID 28 (T): N 116.237 116.237 119.094 -2.857 RESID 28 (T): HA 4.850 4.850 4.903 -0.053 RESID 28 (T): C 176.422 176.422 175.635 0.787 RESID 28 (T): CA 59.000 59.000 60.768 -1.768 RESID 28 (T): CB 72.713 72.713 71.965 0.748 RESID 28 (T): H 8.233 8.233 8.166 0.067 RESID 29 (T): N 114.660 114.660 117.444 -2.784 RESID 29 (T): HA 3.800 3.800 3.927 -0.127 RESID 29 (T): C 177.772 177.772 176.178 1.594 RESID 29 (T): CA 66.767 66.767 66.124 0.643 RESID 29 (T): CB 68.611 68.611 68.495 0.116 RESID 29 (T): H 9.316 9.316 8.988 0.328 RESID 30 (K): N 121.300 121.300 122.233 -0.933 RESID 30 (K): HA 4.128 4.128 4.083 0.045 RESID 30 (K): C 180.194 180.194 178.822 1.372 RESID 30 (K): CA 59.354 59.354 59.987 -0.633 RESID 30 (K): CB 32.164 32.164 31.746 0.418 RESID 30 (K): H 7.900 7.900 8.440 -0.540 RESID 31 (E): N 122.184 122.184 119.996 2.188 RESID 31 (E): HA 4.000 4.000 4.035 -0.035 RESID 31 (E): C 178.964 178.964 178.969 -0.005 RESID 31 (E): CA 59.940 59.940 59.408 0.532 RESID 31 (E): CB 29.820 29.820 29.324 0.496 RESID 31 (E): H 7.900 7.900 8.031 -0.131 RESID 32 (L): N 120.000 120.000 120.511 -0.511 RESID 32 (L): HA 4.150 4.150 4.063 0.087 RESID 32 (L): C 179.190 179.190 178.475 0.715 RESID 32 (L): CA 58.182 58.182 58.048 0.134 RESID 32 (L): CB 42.360 42.360 41.581 0.779 RESID 32 (L): H 8.600 8.600 8.417 0.183 RESID 33 (G): N 105.412 105.412 105.836 -0.424 RESID 33 (G): C 175.371 175.371 175.790 -0.419 RESID 33 (G): CA 48.806 48.806 47.695 1.111 RESID 33 (G): H 8.730 8.730 8.494 0.236 RESID 34 (T): N 118.762 118.762 119.520 -0.758 RESID 34 (T): HA 3.950 3.950 3.928 0.022 RESID 34 (T): C 177.681 177.681 176.329 1.352 RESID 34 (T): CA 66.767 66.767 67.256 -0.489 RESID 34 (T): CB 69.197 69.197 68.755 0.441 RESID 34 (T): H 8.104 8.104 7.852 0.252 RESID 35 (V): N 122.943 122.943 121.569 1.374 RESID 35 (V): HA 3.670 3.670 3.688 -0.018 RESID 35 (V): C 179.691 179.691 178.121 1.570 RESID 35 (V): CA 66.567 66.567 66.707 -0.140 RESID 35 (V): CB 31.833 31.833 31.331 0.502 RESID 35 (V): H 8.230 8.230 7.544 0.686 RESID 36 (M): N 118.074 118.074 117.998 0.076 RESID 36 (M): HA 4.124 4.124 4.059 0.065 RESID 36 (M): C 179.518 179.518 178.382 1.136 RESID 36 (M): CA 58.400 58.400 59.568 -1.168 RESID 36 (M): CB 31.233 31.233 32.327 -1.094 RESID 36 (M): H 8.746 8.746 8.578 0.168 RESID 37 (R): N 118.931 118.931 119.615 -0.684 RESID 37 (R): HA 4.850 4.850 4.072 0.778 RESID 37 (R): C 181.608 181.608 179.161 2.447 RESID 37 (R): CA 59.354 59.354 58.686 0.668 RESID 37 (R): CB 29.820 29.820 29.907 -0.087 RESID 37 (R): H 8.559 8.559 8.589 -0.030 RESID 38 (S): N 119.164 119.164 115.641 3.523 RESID 38 (S): HA 4.445 4.445 4.227 0.218 RESID 38 (S): C 175.212 175.212 176.013 -0.801 RESID 38 (S): CA 61.698 61.698 61.222 0.476 RESID 38 (S): CB 62.733 62.733 62.907 -0.174 RESID 38 (S): H 8.075 8.075 8.363 -0.288 RESID 39 (L): N 120.667 120.667 119.835 0.832 RESID 39 (L): HA 4.230 4.230 4.375 -0.145 RESID 39 (L): C 177.740 177.740 177.536 0.204 RESID 39 (L): CA 54.303 54.303 55.188 -0.885 RESID 39 (L): CB 41.774 41.774 42.596 -0.822 RESID 39 (L): H 7.419 7.419 7.442 -0.023 RESID 40 (G): N 107.175 107.175 107.920 -0.745 RESID 40 (G): C 174.723 174.723 174.594 0.129 RESID 40 (G): CA 45.500 45.500 46.025 -0.525 RESID 40 (G): H 7.900 7.900 8.231 -0.331 RESID 41 (Q): N 117.918 117.918 119.365 -1.447 RESID 41 (Q): HA 4.130 4.130 4.272 -0.142 RESID 41 (Q): C 174.428 174.428 175.969 -1.541 RESID 41 (Q): CA 55.000 55.000 56.671 -1.671 RESID 41 (Q): CB 29.820 29.820 30.480 -0.660 RESID 41 (Q): H 7.746 7.746 8.001 -0.255 RESID 42 (N): N 119.000 119.000 117.801 1.199 RESID 42 (N): HA 4.600 4.600 5.106 -0.506 RESID 42 (N): H 8.250 8.250 7.696 0.554 RESID 43 (P): HA 5.200 5.200 4.371 0.829 RESID 43 (P): C 177.909 177.909 177.412 0.497 RESID 43 (P): CA 62.284 62.284 63.576 -1.292 RESID 43 (P): CB 31.733 31.733 32.296 -0.563 RESID 44 (T): N 113.390 113.390 114.760 -1.370 RESID 44 (T): HA 4.450 4.450 4.215 0.235 RESID 44 (T): C 175.483 175.483 175.457 0.026 RESID 44 (T): CA 60.526 60.526 61.494 -0.968 RESID 44 (T): CB 71.541 71.541 67.959 3.583 RESID 44 (T): H 8.982 8.982 7.942 1.040 RESID 45 (E): N 120.632 120.632 127.046 -6.414 RESID 45 (E): HA 3.950 3.950 3.900 0.050 RESID 45 (E): C 179.348 179.348 177.040 2.308 RESID 45 (E): CA 59.000 59.000 58.931 0.069 RESID 45 (E): CB 29.733 29.733 29.679 0.054 RESID 45 (E): H 8.854 8.854 8.987 -0.133 RESID 46 (T): N 121.035 121.035 121.626 -0.591 RESID 46 (T): HA 4.121 4.121 4.397 -0.276 RESID 46 (T): C 175.463 175.463 176.616 -1.153 RESID 46 (T): CA 62.324 62.324 64.564 -2.240 RESID 46 (T): CB 70.088 70.088 68.158 1.930 RESID 46 (T): H 8.295 8.295 7.858 0.437 RESID 47 (G): N 111.232 111.232 108.585 2.647 RESID 47 (G): HA 3.937 3.937 4.023 -0.086 RESID 47 (G): C 174.998 174.998 177.025 -2.027 RESID 47 (G): CA 45.921 45.921 47.923 -2.002 RESID 47 (G): CB 29.820 29.820 29.306 0.514 RESID 47 (G): H 8.720 8.720 7.495 1.225 RESID 48 (A): N 124.417 124.417 121.048 3.369 RESID 48 (A): HA 4.282 4.282 3.991 0.291 RESID 48 (A): C 177.866 177.866 179.839 -1.973 RESID 48 (A): CA 53.825 53.825 55.168 -1.343 RESID 48 (A): CB 19.387 19.387 17.856 1.531 RESID 48 (A): H 8.365 8.365 7.416 0.949 RESID 49 (A): N 122.129 122.129 121.569 0.560 RESID 49 (A): HA 4.246 4.246 3.818 0.428 RESID 49 (A): C 178.647 178.647 180.049 -1.402 RESID 49 (A): CA 53.171 53.171 55.680 -2.509 RESID 49 (A): CB 16.149 16.149 18.542 -2.393 RESID 49 (A): H 8.318 8.318 7.838 0.480 RESID 50 (L): N 120.817 120.817 120.502 0.315 RESID 50 (L): HA 4.125 4.125 4.149 -0.024 RESID 50 (L): C 177.367 177.367 179.023 -1.656 RESID 50 (L): CA 55.726 55.726 58.005 -2.279 RESID 50 (L): CB 42.100 42.100 41.937 0.163 RESID 50 (L): H 8.126 8.126 7.915 0.211 RESID 51 (S): N 116.273 116.273 115.186 1.087 RESID 51 (S): HA 4.057 4.057 4.181 -0.124 RESID 51 (S): C 175.939 175.939 177.342 -1.403 RESID 51 (S): CA 61.429 61.429 61.114 0.316 RESID 51 (S): CB 28.648 28.648 32.198 -3.550 RESID 51 (S): H 7.917 7.917 7.297 0.620 RESID 52 (W): N 123.132 123.132 120.636 2.496 RESID 52 (W): HA 4.597 4.597 4.144 0.453 RESID 52 (W): C 178.377 178.377 177.784 0.593 RESID 52 (W): CA 61.665 61.665 60.631 1.034 RESID 52 (W): CB 29.388 29.388 29.153 0.235 RESID 52 (W): H 8.732 8.732 8.712 0.020 RESID 53 (Q): N 117.115 117.115 117.309 -0.194 RESID 53 (Q): HA 3.969 3.969 4.108 -0.139 RESID 53 (Q): C 177.779 177.779 178.137 -0.358 RESID 53 (Q): CA 59.332 59.332 58.144 1.188 RESID 53 (Q): CB 28.150 28.150 28.867 -0.717 RESID 53 (Q): H 8.480 8.480 7.847 0.633 RESID 54 (A): N 120.557 120.557 123.126 -2.569 RESID 54 (A): HA 4.268 4.268 4.090 0.178 RESID 54 (A): C 181.023 181.023 178.696 2.327 RESID 54 (A): CA 54.640 54.640 54.453 0.187 RESID 54 (A): CB 18.609 18.609 19.346 -0.737 RESID 54 (A): H 8.003 8.003 7.937 0.066 RESID 55 (A): N 122.442 122.442 115.630 6.812 RESID 55 (A): HA 4.117 4.117 4.461 -0.344 RESID 55 (A): C 179.069 179.069 176.636 2.433 RESID 55 (A): CA 55.478 55.478 50.739 4.739 RESID 55 (A): CB 18.235 18.235 18.131 0.104 RESID 55 (A): H 8.283 8.283 7.563 0.720 RESID 56 (I): N 119.035 119.035 121.646 -2.611 RESID 56 (I): HA 3.811 3.811 4.170 -0.359 RESID 56 (I): C 177.968 177.968 175.891 2.077 RESID 56 (I): CA 65.950 65.950 61.028 4.923 RESID 56 (I): CB 38.315 38.315 38.231 0.084 RESID 56 (I): H 8.682 8.682 7.185 1.497 RESID 57 (D): N 119.160 119.160 126.607 -7.447 RESID 57 (D): HA 4.400 4.400 4.513 -0.113 RESID 57 (D): C 179.117 179.117 177.236 1.881 RESID 57 (D): CA 53.690 53.690 55.784 -2.094 RESID 57 (D): CB 40.640 40.640 41.255 -0.615 RESID 57 (D): H 8.393 8.393 8.726 -0.333 RESID 58 (A): N 122.077 122.077 120.154 1.923 RESID 58 (A): HA 4.500 4.500 4.358 0.142 RESID 58 (A): C 180.605 180.605 178.500 2.105 RESID 58 (A): CA 54.968 54.968 52.223 2.745 RESID 58 (A): CB 18.534 18.534 19.455 -0.921 RESID 58 (A): H 8.153 8.153 8.136 0.017 RESID 59 (A): N 123.120 123.120 121.211 1.909 RESID 59 (A): HA 4.046 4.046 3.931 0.115 RESID 59 (A): C 180.385 180.385 177.767 2.618 RESID 59 (A): CA 54.929 54.929 52.392 2.537 RESID 59 (A): H 8.807 8.807 8.537 0.270 RESID 60 (R): N 119.705 119.705 121.748 -2.043 RESID 60 (R): HA 3.988 3.988 4.334 -0.346 RESID 60 (R): C 179.348 179.348 177.303 2.045 RESID 60 (R): CA 59.608 59.608 55.716 3.892 RESID 60 (R): CB 30.295 30.295 30.944 -0.649 RESID 60 (R): H 8.674 8.674 8.015 0.659 RESID 61 (Q): N 119.132 119.132 119.029 0.103 RESID 61 (Q): HA 4.096 4.096 4.015 0.081 RESID 61 (Q): C 177.615 177.615 174.268 3.347 RESID 61 (Q): CA 58.230 58.230 56.561 1.669 RESID 61 (Q): H 8.053 8.053 9.379 -1.326 RESID 62 (A): N 120.910 120.910 117.671 3.239 RESID 62 (A): HA 4.177 4.177 4.846 -0.669 RESID 62 (A): C 179.311 179.311 176.487 2.824 RESID 62 (A): CA 53.947 53.947 49.385 4.562 RESID 62 (A): CB 18.536 18.536 22.772 -4.236 RESID 62 (A): H 7.920 7.920 7.011 0.909 RESID 63 (K): N 117.863 117.863 122.620 -4.757 RESID 63 (K): HA 4.156 4.156 4.539 -0.383 RESID 63 (K): C 178.324 178.324 176.088 2.236 RESID 63 (K): CA 57.887 57.887 53.664 4.223 RESID 63 (K): CB 31.780 31.780 31.666 0.114 RESID 63 (K): H 7.680 7.680 8.438 -0.758 RESID 64 (L): N 119.697 119.697 129.296 -9.599 RESID 64 (L): HA 4.193 4.193 4.461 -0.268 RESID 64 (L): C 178.459 178.459 178.409 0.050 RESID 64 (L): CA 56.443 56.443 54.921 1.522 RESID 64 (L): CB 42.161 42.161 42.970 -0.809 RESID 64 (L): H 7.895 7.895 8.387 -0.492 RESID 65 (M): N 117.184 117.184 119.300 -2.116 RESID 65 (M): HA 4.472 4.472 4.311 0.161 RESID 65 (M): C 177.053 177.053 175.840 1.213 RESID 65 (M): CA 55.889 55.889 61.179 -5.290 RESID 65 (M): CB 33.010 33.010 30.308 2.702 RESID 65 (M): H 7.958 7.958 8.958 -1.000 RESID 66 (G): HA 3.850 3.850 4.173 -0.323 RESID 66 (G): C 174.137 174.137 176.190 -2.053 RESID 66 (G): CA 45.590 45.590 48.010 -2.420 RESID 66 (G): CB 30.833 30.833 30.907 -0.074 RESID 67 (S): N 115.622 115.622 113.354 2.268 RESID 67 (S): HA 4.472 4.472 4.128 0.344 RESID 67 (S): C 173.300 173.300 176.920 -3.620 RESID 67 (S): CA 58.182 58.182 61.549 -3.367 RESID 67 (S): CB 64.389 64.389 62.238 2.151 RESID 67 (S): H 8.127 8.127 8.902 -0.775 RESID 68 (A): N 131.351 131.351 122.671 8.680 RESID 68 (A): HA 4.200 4.200 4.075 0.125 RESID 68 (A): C 176.792 176.792 177.311 -0.519 RESID 68 (A): CA 54.116 54.116 55.193 -1.077 RESID 68 (A): CB 20.248 20.248 19.172 1.076 RESID 68 (A): H 7.984 7.984 7.445 0.539 RESID 69 (L): N 119.986 119.986 119.680 0.306 RESID 69 (L): HA 3.350 3.350 3.853 -0.503 RESID 69 (L): C 178.468 178.468 178.623 -0.155 RESID 69 (L): CA 57.919 57.919 57.459 0.460 RESID 69 (L): CB 41.000 41.000 41.347 -0.347 RESID 69 (L): H 9.062 9.062 7.520 1.542 RESID 70 (T): N 114.834 114.834 115.202 -0.368 RESID 70 (T): HA 4.100 4.100 3.786 0.314 RESID 70 (T): C 176.391 176.391 176.675 -0.284 RESID 70 (T): CA 61.833 61.833 66.499 -4.666 RESID 70 (T): CB 68.267 68.267 68.896 -0.629 RESID 70 (T): H 7.710 7.710 8.520 -0.810 RESID 71 (M): N 120.233 120.233 119.228 1.005 RESID 71 (M): HA 3.850 3.850 3.898 -0.048 RESID 71 (M): C 178.145 178.145 178.079 0.066 RESID 71 (M): CA 58.768 58.768 58.483 0.285 RESID 71 (M): CB 31.233 31.233 31.931 -0.698 RESID 71 (M): H 7.034 7.034 7.515 -0.481 RESID 72 (M): N 118.621 118.621 115.289 3.332 RESID 72 (M): HA 3.800 3.800 4.174 -0.374 RESID 72 (M): C 178.930 178.930 176.685 2.245 RESID 72 (M): CA 56.500 56.500 57.691 -1.191 RESID 72 (M): CB 32.733 32.733 32.264 0.469 RESID 72 (M): H 7.839 7.839 7.497 0.342 RESID 73 (A): N 120.567 120.567 121.932 -1.365 RESID 73 (A): HA 4.135 4.135 4.548 -0.413 RESID 73 (A): C 179.332 179.332 176.777 2.555 RESID 73 (A): CA 54.080 54.080 51.381 2.699 RESID 73 (A): CB 18.453 18.453 19.403 -0.950 RESID 73 (A): H 8.240 8.240 7.822 0.418 RESID 74 (R): N 116.784 116.784 119.447 -2.663 RESID 74 (R): HA 4.137 4.137 4.366 -0.229 RESID 74 (R): C 177.511 177.511 176.475 1.036 RESID 74 (R): CA 57.596 57.596 55.615 1.981 RESID 74 (R): CB 30.406 30.406 30.529 -0.123 RESID 74 (R): H 7.382 7.382 8.128 -0.746 RESID 75 (K): N 118.548 118.548 118.725 -0.177 RESID 75 (K): HA 4.306 4.306 4.026 0.280 RESID 75 (K): C 176.937 176.937 178.230 -1.293 RESID 75 (K): CA 55.000 55.000 58.546 -3.546 RESID 75 (K): CB 32.750 32.750 31.922 0.829 RESID 75 (K): H 7.732 7.732 8.208 -0.476 RESID 76 (M): N 120.367 120.367 117.724 2.643 RESID 76 (M): HA 4.443 4.443 4.296 0.147 RESID 76 (M): C 175.539 175.539 176.737 -1.198 RESID 76 (M): CA 55.500 55.500 57.623 -2.123 RESID 76 (M): CB 32.733 32.733 33.065 -0.332 RESID 76 (M): H 7.863 7.863 8.094 -0.231 N HA C CA CB H RESID 3 (Q): 2.128 -0.077 0.852 -1.980 -3.070 0.743 RESID 4 (L): 3.019 0.251 0.963 -1.497 1.516 -0.192 RESID 5 (T): 2.319 0.001 1.302 -1.024 0.555 0.889 RESID 6 (E): -2.715 0.065 1.759 -1.039 -0.400 0.274 RESID 7 (E): 1.741 0.079 0.678 0.199 0.183 -0.021 RESID 8 (Q): 1.849 -0.270 -0.767 -0.586 0.636 -0.504 RESID 9 (I): 2.469 -0.352 -0.007 1.560 0.287 0.391 RESID 10 (A): -2.245 0.261 2.015 -0.042 -0.632 -0.278 RESID 11 (E): 0.185 0.159 1.960 -0.112 -0.621 -0.747 RESID 12 (F): 0.406 0.918 1.679 -2.346 -1.922 -0.171 RESID 13 (K): 3.697 0.796 0.862 0.873 -0.009 1.684 RESID 14 (E): 2.426 0.201 1.086 0.348 0.457 -0.138 RESID 15 (A): 0.465 0.781 -0.339 0.631 -0.110 -0.093 RESID 16 (F): -0.100 -0.679 1.549 2.225 1.450 0.596 RESID 17 (S): 0.094 0.836 -1.151 1.333 0.850 0.835 RESID 18 (L): 0.228 0.080 -1.193 -0.486 -0.287 0.405 RESID 19 (F): -3.510 0.189 -0.845 0.382 3.136 0.046 RESID 20 (D): -3.929 0.093 0.484 -2.334 -0.300 -0.147 RESID 21 (K): 0.632 0.029 0.484 -0.688 1.911 -0.799 RESID 22 (D): -1.896 0.159 0.903 -1.869 -0.763 0.314 RESID 23 (G): 0.912 ----- 0.768 1.078 ----- -0.122 RESID 24 (D): 0.806 -0.095 -0.039 0.902 -0.956 0.455 RESID 25 (G): 3.294 ----- 0.851 -0.097 ----- 1.159 RESID 26 (T): 2.197 0.674 0.907 -0.295 0.904 -0.189 RESID 27 (I): 4.442 -0.139 0.844 0.789 -0.802 1.683 RESID 28 (T): -2.857 -0.053 0.787 -1.768 0.748 0.067 RESID 29 (T): -2.784 -0.127 1.594 0.643 0.116 0.328 RESID 30 (K): -0.933 0.045 1.372 -0.633 0.418 -0.540 RESID 31 (E): 2.188 -0.035 -0.005 0.532 0.496 -0.131 RESID 32 (L): -0.511 0.087 0.715 0.134 0.779 0.183 RESID 33 (G): -0.424 ----- -0.419 1.111 ----- 0.236 RESID 34 (T): -0.758 0.022 1.352 -0.489 0.441 0.252 RESID 35 (V): 1.374 -0.018 1.570 -0.140 0.502 0.686 RESID 36 (M): 0.076 0.065 1.136 -1.168 -1.094 0.168 RESID 37 (R): -0.684 0.778 2.447 0.668 -0.087 -0.030 RESID 38 (S): 3.523 0.218 -0.801 0.476 -0.174 -0.288 RESID 39 (L): 0.832 -0.145 0.204 -0.885 -0.822 -0.023 RESID 40 (G): -0.745 ----- 0.129 -0.525 ----- -0.331 RESID 41 (Q): -1.447 -0.142 -1.541 -1.671 -0.660 -0.255 RESID 42 (N): 1.199 -0.506 ----- ----- ----- 0.554 RESID 43 (P): ----- 0.829 0.497 -1.292 -0.563 ----- RESID 44 (T): -1.370 0.235 0.026 -0.968 3.583 1.040 RESID 45 (E): -6.414 0.050 2.308 0.069 0.054 -0.133 RESID 46 (T): -0.591 -0.276 -1.153 -2.240 1.930 0.437 RESID 47 (G): 2.647 -0.086 -2.027 -2.002 0.514 1.225 RESID 48 (A): 3.369 0.291 -1.973 -1.343 1.531 0.949 RESID 49 (A): 0.560 0.428 -1.402 -2.509 -2.393 0.480 RESID 50 (L): 0.315 -0.024 -1.656 -2.279 0.163 0.211 RESID 51 (S): 1.087 -0.124 -1.403 0.316 -3.550 0.620 RESID 52 (W): 2.496 0.453 0.593 1.034 0.235 0.020 RESID 53 (Q): -0.194 -0.139 -0.358 1.188 -0.717 0.633 RESID 54 (A): -2.569 0.178 2.327 0.187 -0.737 0.066 RESID 55 (A): 6.812 -0.344 2.433 4.739 0.104 0.720 RESID 56 (I): -2.611 -0.359 2.077 4.923 0.084 1.497 RESID 57 (D): -7.447 -0.113 1.881 -2.094 -0.615 -0.333 RESID 58 (A): 1.923 0.142 2.105 2.745 -0.921 0.017 RESID 59 (A): 1.909 0.115 2.618 2.537 ----- 0.270 RESID 60 (R): -2.043 -0.346 2.045 3.892 -0.649 0.659 RESID 61 (Q): 0.103 0.081 3.347 1.669 ----- -1.326 RESID 62 (A): 3.239 -0.669 2.824 4.562 -4.236 0.909 RESID 63 (K): -4.757 -0.383 2.236 4.223 0.114 -0.758 RESID 64 (L): -9.599 -0.268 0.050 1.522 -0.809 -0.492 RESID 65 (M): -2.116 0.161 1.213 -5.290 2.702 -1.000 RESID 66 (G): ----- -0.323 -2.053 -2.420 -0.074 ----- RESID 67 (S): 2.268 0.344 -3.620 -3.367 2.151 -0.775 RESID 68 (A): 8.680 0.125 -0.519 -1.077 1.076 0.539 RESID 69 (L): 0.306 -0.503 -0.155 0.460 -0.347 1.542 RESID 70 (T): -0.368 0.314 -0.284 -4.666 -0.629 -0.810 RESID 71 (M): 1.005 -0.048 0.066 0.285 -0.698 -0.481 RESID 72 (M): 3.332 -0.374 2.245 -1.191 0.469 0.342 RESID 73 (A): -1.365 -0.413 2.555 2.699 -0.950 0.418 RESID 74 (R): -2.663 -0.229 1.036 1.981 -0.123 -0.746 RESID 75 (K): -0.177 0.280 -1.293 -3.546 0.829 -0.476 RESID 76 (M): 2.643 0.147 -1.198 -2.123 -0.332 -0.231 DATA CS_STAT_INFO N RMS: 3.633 ppm Count: 93 Average Difference: 0.018 +/- 3.653 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 104 Average Difference: -0.074 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.386 ppm Count: 96 Average Difference: -0.485 +/- 1.305 ppm DATA CS_STAT_INFO CA RMS: 1.836 ppm Count: 97 Average Difference: 0.042 +/- 1.845 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 86 Average Difference: -0.019 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 93 Average Difference: -0.162 +/- 0.624 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.686 -0.070 RESID 2 (D): C 175.975 175.975 176.392 -0.417 RESID 2 (D): CA 54.666 54.666 53.729 0.937 RESID 2 (D): CB 41.188 41.188 41.020 0.168 RESID 3 (Q): N 119.995 119.995 122.366 -2.371 RESID 3 (Q): HA 4.383 4.383 4.351 0.032 RESID 3 (Q): C 175.927 175.927 176.639 -0.712 RESID 3 (Q): CA 52.653 52.653 56.133 -3.479 RESID 3 (Q): CB 29.234 29.234 29.411 -0.177 RESID 3 (Q): H 8.414 8.414 8.393 0.021 RESID 4 (L): N 123.586 123.586 118.674 4.912 RESID 4 (L): HA 4.670 4.670 4.009 0.661 RESID 4 (L): C 177.983 177.983 175.972 2.011 RESID 4 (L): CA 54.666 54.666 55.845 -1.179 RESID 4 (L): CB 43.532 43.532 42.333 1.199 RESID 4 (L): H 8.352 8.352 8.398 -0.046 RESID 5 (T): N 113.292 113.292 111.638 1.654 RESID 5 (T): HA 4.470 4.470 4.462 0.008 RESID 5 (T): C 175.729 175.729 173.939 1.790 RESID 5 (T): CA 60.526 60.526 61.200 -0.674 RESID 5 (T): CB 71.541 71.541 69.467 2.074 RESID 5 (T): H 8.735 8.735 7.913 0.822 RESID 6 (E): N 120.507 120.507 121.953 -1.446 RESID 6 (E): HA 3.991 3.991 4.042 -0.051 RESID 6 (E): C 179.816 179.816 177.759 2.057 RESID 6 (E): CA 59.940 59.940 59.783 0.157 RESID 6 (E): CB 29.234 29.234 29.691 -0.457 RESID 6 (E): H 9.060 9.060 8.812 0.248 RESID 7 (E): N 120.000 120.000 119.177 0.823 RESID 7 (E): HA 4.085 4.085 3.841 0.244 RESID 7 (E): C 179.588 179.588 178.630 0.958 RESID 7 (E): CA 59.940 59.940 60.065 -0.125 RESID 7 (E): CB 28.833 28.833 29.374 -0.541 RESID 7 (E): H 8.770 8.770 8.421 0.349 RESID 8 (Q): N 120.798 120.798 118.240 2.558 RESID 8 (Q): HA 3.830 3.830 4.088 -0.258 RESID 8 (Q): C 178.179 178.179 178.629 -0.450 RESID 8 (Q): CA 58.320 58.320 59.127 -0.807 RESID 8 (Q): CB 29.233 29.233 28.219 1.014 RESID 8 (Q): H 7.755 7.755 8.482 -0.727 RESID 9 (I): N 119.028 119.028 116.743 2.285 RESID 9 (I): HA 3.600 3.600 3.895 -0.295 RESID 9 (I): C 178.147 178.147 178.110 0.037 RESID 9 (I): CA 66.620 66.620 65.099 1.521 RESID 9 (I): CB 37.652 37.652 37.327 0.325 RESID 9 (I): H 8.253 8.253 7.461 0.792 RESID 10 (A): N 120.587 120.587 122.594 -2.007 RESID 10 (A): HA 4.140 4.140 3.825 0.315 RESID 10 (A): C 181.279 181.279 179.122 2.157 RESID 10 (A): CA 55.252 55.252 55.292 -0.040 RESID 10 (A): CB 17.500 17.500 18.178 -0.678 RESID 10 (A): H 8.051 8.051 7.969 0.082 RESID 11 (E): N 120.436 120.436 120.517 -0.081 RESID 11 (E): HA 4.195 4.195 4.018 0.177 RESID 11 (E): C 180.542 180.542 178.695 1.847 RESID 11 (E): CA 59.354 59.354 59.350 0.004 RESID 11 (E): CB 29.234 29.234 29.852 -0.618 RESID 11 (E): H 7.795 7.795 8.611 -0.816 RESID 12 (F): N 120.654 120.654 119.883 0.771 RESID 12 (F): HA 5.050 5.050 4.353 0.697 RESID 12 (F): C 179.155 179.155 177.345 1.810 RESID 12 (F): CA 58.760 58.760 60.499 -1.739 RESID 12 (F): CB 37.000 37.000 38.735 -1.735 RESID 12 (F): H 8.541 8.541 8.486 0.055 RESID 13 (K): N 123.600 123.600 119.910 3.690 RESID 13 (K): HA 3.993 3.993 2.926 1.067 RESID 13 (K): C 179.523 179.523 178.399 1.124 RESID 13 (K): CA 59.940 59.940 59.048 0.892 RESID 13 (K): CB 31.733 31.733 31.575 0.158 RESID 13 (K): H 9.279 9.279 7.426 1.853 RESID 14 (E): N 121.150 121.150 119.092 2.058 RESID 14 (E): HA 4.121 4.121 3.809 0.312 RESID 14 (E): C 179.859 179.859 178.801 1.058 RESID 14 (E): CA 59.354 59.354 59.310 0.044 RESID 14 (E): CB 29.733 29.733 29.446 0.287 RESID 14 (E): H 8.036 8.036 7.911 0.125 RESID 15 (A): N 122.010 122.010 121.674 0.336 RESID 15 (A): HA 4.349 4.349 3.835 0.514 RESID 15 (A): C 178.785 178.785 179.282 -0.497 RESID 15 (A): CA 55.252 55.252 54.838 0.414 RESID 15 (A): CB 18.000 18.000 18.420 -0.420 RESID 15 (A): H 8.034 8.034 7.731 0.303 RESID 16 (F): N 119.032 119.032 118.678 0.354 RESID 16 (F): HA 3.300 3.300 3.846 -0.546 RESID 16 (F): C 178.534 178.534 177.015 1.519 RESID 16 (F): CA 62.000 62.000 59.742 2.258 RESID 16 (F): CB 40.000 40.000 38.420 1.580 RESID 16 (F): H 8.633 8.633 8.398 0.235 RESID 17 (S): N 113.786 113.786 114.284 -0.498 RESID 17 (S): HA 4.100 4.100 3.137 0.963 RESID 17 (S): C 174.639 174.639 175.811 -1.172 RESID 17 (S): CA 61.500 61.500 60.673 0.827 RESID 17 (S): CB 63.500 63.500 62.836 0.664 RESID 17 (S): H 8.215 8.215 7.726 0.489 RESID 18 (L): N 120.113 120.113 119.747 0.366 RESID 18 (L): HA 3.880 3.880 3.768 0.112 RESID 18 (L): C 177.151 177.151 178.475 -1.324 RESID 18 (L): CA 56.500 56.500 57.190 -0.690 RESID 18 (L): CB 41.500 41.500 41.688 -0.188 RESID 18 (L): H 7.417 7.417 7.105 0.312 RESID 19 (F): N 112.070 112.070 116.719 -4.649 RESID 19 (F): HA 4.400 4.400 4.163 0.237 RESID 19 (F): C 175.699 175.699 176.848 -1.149 RESID 19 (F): CA 58.400 58.400 59.193 -0.793 RESID 19 (F): CB 41.900 41.900 38.907 2.993 RESID 19 (F): H 7.043 7.043 7.252 -0.209 RESID 20 (D): N 116.223 116.223 119.841 -3.618 RESID 20 (D): HA 4.600 4.600 4.676 -0.076 RESID 20 (D): C 177.625 177.625 177.393 0.232 RESID 20 (D): CA 52.322 52.322 54.674 -2.352 RESID 20 (D): CB 39.430 39.430 39.726 -0.296 RESID 20 (D): H 7.484 7.484 7.880 -0.396 RESID 21 (K): N 124.544 124.544 123.123 1.421 RESID 21 (K): HA 4.000 4.000 3.955 0.045 RESID 21 (K): C 178.513 178.513 177.675 0.838 RESID 21 (K): CA 57.700 57.700 58.274 -0.574 RESID 21 (K): CB 34.200 34.200 32.064 2.136 RESID 21 (K): H 7.601 7.601 8.640 -1.039 RESID 22 (D): N 114.320 114.320 115.475 -1.155 RESID 22 (D): HA 4.634 4.634 4.466 0.168 RESID 22 (D): C 178.039 178.039 177.708 0.331 RESID 22 (D): CA 52.908 52.908 54.310 -1.402 RESID 22 (D): CB 40.016 40.016 39.923 0.093 RESID 22 (D): H 8.241 8.241 8.351 -0.110 RESID 23 (G): N 109.478 109.478 109.306 0.172 RESID 23 (G): C 175.427 175.427 174.875 0.552 RESID 23 (G): CA 47.048 47.048 45.969 1.079 RESID 23 (G): H 7.680 7.680 8.276 -0.596 RESID 24 (D): N 121.007 121.007 120.055 0.952 RESID 24 (D): HA 4.500 4.500 4.608 -0.108 RESID 24 (D): C 177.660 177.660 177.737 -0.077 RESID 24 (D): CA 54.080 54.080 53.304 0.776 RESID 24 (D): CB 40.602 40.602 41.265 -0.663 RESID 24 (D): H 8.523 8.523 8.423 0.100 RESID 25 (G): N 112.961 112.961 109.353 3.608 RESID 25 (G): C 174.198 174.198 173.874 0.324 RESID 25 (G): CA 45.290 45.290 45.487 -0.197 RESID 25 (G): H 10.539 10.539 9.245 1.294 RESID 26 (T): N 112.593 112.593 110.253 2.340 RESID 26 (T): HA 5.560 5.560 5.318 0.242 RESID 26 (T): C 173.991 173.991 172.886 1.105 RESID 26 (T): CA 59.500 59.500 59.675 -0.175 RESID 26 (T): CB 73.299 73.299 72.752 0.547 RESID 26 (T): H 8.304 8.304 8.761 -0.457 RESID 27 (I): N 126.868 126.868 121.093 5.775 RESID 27 (I): HA 4.750 4.750 5.093 -0.343 RESID 27 (I): C 176.338 176.338 175.785 0.553 RESID 27 (I): CA 61.112 61.112 59.660 1.452 RESID 27 (I): CB 40.000 40.000 41.513 -1.513 RESID 27 (I): H 9.988 9.988 8.246 1.742 RESID 28 (T): N 116.237 116.237 120.131 -3.894 RESID 28 (T): HA 4.850 4.850 5.035 -0.185 RESID 28 (T): C 176.422 176.422 176.265 0.157 RESID 28 (T): CA 59.000 59.000 60.684 -1.684 RESID 28 (T): CB 72.713 72.713 71.987 0.726 RESID 28 (T): H 8.233 8.233 8.337 -0.104 RESID 29 (T): N 114.660 114.660 116.730 -2.070 RESID 29 (T): HA 3.800 3.800 3.921 -0.121 RESID 29 (T): C 177.772 177.772 176.486 1.286 RESID 29 (T): CA 66.767 66.767 66.699 0.068 RESID 29 (T): CB 68.611 68.611 68.561 0.050 RESID 29 (T): H 9.316 9.316 8.973 0.343 RESID 30 (K): N 121.300 121.300 121.571 -0.271 RESID 30 (K): HA 4.128 4.128 4.113 0.015 RESID 30 (K): C 180.194 180.194 178.899 1.295 RESID 30 (K): CA 59.354 59.354 59.900 -0.546 RESID 30 (K): CB 32.164 32.164 31.864 0.300 RESID 30 (K): H 7.900 7.900 8.377 -0.477 RESID 31 (E): N 122.184 122.184 119.884 2.300 RESID 31 (E): HA 4.000 4.000 4.056 -0.056 RESID 31 (E): C 178.964 178.964 179.053 -0.089 RESID 31 (E): CA 59.940 59.940 59.773 0.167 RESID 31 (E): CB 29.820 29.820 29.446 0.374 RESID 31 (E): H 7.900 7.900 8.204 -0.304 RESID 32 (L): N 120.000 120.000 120.430 -0.430 RESID 32 (L): HA 4.150 4.150 4.160 -0.010 RESID 32 (L): C 179.190 179.190 178.748 0.442 RESID 32 (L): CA 58.182 58.182 58.026 0.156 RESID 32 (L): CB 42.360 42.360 41.616 0.744 RESID 32 (L): H 8.600 8.600 8.260 0.340 RESID 33 (G): N 105.412 105.412 105.772 -0.360 RESID 33 (G): C 175.371 175.371 175.829 -0.458 RESID 33 (G): CA 48.806 48.806 47.853 0.952 RESID 33 (G): H 8.730 8.730 8.495 0.235 RESID 34 (T): N 118.762 118.762 119.555 -0.793 RESID 34 (T): HA 3.950 3.950 3.985 -0.035 RESID 34 (T): C 177.681 177.681 176.524 1.157 RESID 34 (T): CA 66.767 66.767 67.963 -1.196 RESID 34 (T): CB 69.197 69.197 68.539 0.658 RESID 34 (T): H 8.104 8.104 7.863 0.241 RESID 35 (V): N 122.943 122.943 121.794 1.149 RESID 35 (V): HA 3.670 3.670 3.602 0.068 RESID 35 (V): C 179.691 179.691 178.069 1.622 RESID 35 (V): CA 66.567 66.567 66.560 0.007 RESID 35 (V): CB 31.833 31.833 31.673 0.160 RESID 35 (V): H 8.230 8.230 7.540 0.690 RESID 36 (M): N 118.074 118.074 117.838 0.236 RESID 36 (M): HA 4.124 4.124 4.129 -0.005 RESID 36 (M): C 179.518 179.518 178.147 1.371 RESID 36 (M): CA 58.400 58.400 59.507 -1.107 RESID 36 (M): CB 31.233 31.233 32.547 -1.314 RESID 36 (M): H 8.746 8.746 8.447 0.299 RESID 37 (R): N 118.931 118.931 120.948 -2.017 RESID 37 (R): HA 4.850 4.850 4.121 0.729 RESID 37 (R): C 181.608 181.608 179.493 2.115 RESID 37 (R): CA 59.354 59.354 59.557 -0.203 RESID 37 (R): CB 29.820 29.820 30.372 -0.552 RESID 37 (R): H 8.559 8.559 8.782 -0.223 RESID 38 (S): N 119.164 119.164 116.627 2.537 RESID 38 (S): HA 4.445 4.445 4.239 0.206 RESID 38 (S): C 175.212 175.212 175.962 -0.750 RESID 38 (S): CA 61.698 61.698 61.537 0.161 RESID 38 (S): CB 62.733 62.733 62.593 0.140 RESID 38 (S): H 8.075 8.075 8.532 -0.457 RESID 39 (L): N 120.667 120.667 118.781 1.886 RESID 39 (L): HA 4.230 4.230 4.427 -0.197 RESID 39 (L): C 177.740 177.740 177.450 0.290 RESID 39 (L): CA 54.303 54.303 55.209 -0.906 RESID 39 (L): CB 41.774 41.774 42.715 -0.941 RESID 39 (L): H 7.419 7.419 7.422 -0.003 RESID 40 (G): N 107.175 107.175 106.878 0.297 RESID 40 (G): C 174.723 174.723 173.792 0.931 RESID 40 (G): CA 45.500 45.500 44.756 0.744 RESID 40 (G): H 7.900 7.900 8.009 -0.109 RESID 41 (Q): N 117.918 117.918 119.860 -1.942 RESID 41 (Q): HA 4.130 4.130 4.439 -0.309 RESID 41 (Q): C 174.428 174.428 175.085 -0.657 RESID 41 (Q): CA 55.000 55.000 54.462 0.538 RESID 41 (Q): CB 29.820 29.820 31.036 -1.216 RESID 41 (Q): H 7.746 7.746 8.076 -0.330 RESID 42 (N): N 119.000 119.000 120.756 -1.756 RESID 42 (N): HA 4.600 4.600 4.554 0.046 RESID 42 (N): H 8.250 8.250 8.681 -0.431 RESID 43 (P): HA 5.200 5.200 4.513 0.687 RESID 43 (P): C 177.909 177.909 177.002 0.907 RESID 43 (P): CA 62.284 62.284 62.908 -0.624 RESID 43 (P): CB 31.733 31.733 31.668 0.066 RESID 44 (T): N 113.390 113.390 113.456 -0.066 RESID 44 (T): HA 4.450 4.450 4.162 0.288 RESID 44 (T): C 175.483 175.483 175.520 -0.037 RESID 44 (T): CA 60.526 60.526 61.819 -1.293 RESID 44 (T): CB 71.541 71.541 67.749 3.792 RESID 44 (T): H 8.982 8.982 7.783 1.199 RESID 45 (E): N 120.632 120.632 126.765 -6.133 RESID 45 (E): HA 3.950 3.950 3.834 0.116 RESID 45 (E): C 179.348 179.348 177.807 1.541 RESID 45 (E): CA 59.000 59.000 59.273 -0.273 RESID 45 (E): CB 29.733 29.733 29.560 0.173 RESID 45 (E): H 8.854 8.854 8.509 0.345 RESID 46 (T): N 121.035 121.035 120.966 0.069 RESID 46 (T): HA 4.121 4.121 4.645 -0.524 RESID 46 (T): C 175.463 175.463 176.661 -1.198 RESID 46 (T): CA 62.324 62.324 64.114 -1.790 RESID 46 (T): CB 70.088 70.088 68.543 1.545 RESID 46 (T): H 8.295 8.295 8.196 0.099 RESID 47 (G): N 111.232 111.232 109.271 1.961 RESID 47 (G): HA 3.937 3.937 3.997 -0.060 RESID 47 (G): C 174.998 174.998 177.064 -2.066 RESID 47 (G): CA 45.921 45.921 48.093 -2.172 RESID 47 (G): CB 29.820 29.820 29.563 0.257 RESID 47 (G): H 8.720 8.720 7.725 0.995 RESID 48 (A): N 124.417 124.417 121.226 3.191 RESID 48 (A): HA 4.282 4.282 3.916 0.366 RESID 48 (A): C 177.866 177.866 179.854 -1.988 RESID 48 (A): CA 53.825 53.825 55.900 -2.075 RESID 48 (A): CB 19.387 19.387 18.528 0.859 RESID 48 (A): H 8.365 8.365 7.722 0.643 RESID 49 (A): N 122.129 122.129 120.976 1.153 RESID 49 (A): HA 4.246 4.246 3.864 0.382 RESID 49 (A): C 178.647 178.647 180.097 -1.450 RESID 49 (A): CA 53.171 53.171 55.498 -2.327 RESID 49 (A): CB 16.149 16.149 18.601 -2.452 RESID 49 (A): H 8.318 8.318 7.708 0.610 RESID 50 (L): N 120.817 120.817 120.663 0.154 RESID 50 (L): HA 4.125 4.125 4.200 -0.075 RESID 50 (L): C 177.367 177.367 178.709 -1.342 RESID 50 (L): CA 55.726 55.726 57.376 -1.650 RESID 50 (L): CB 42.100 42.100 42.170 -0.070 RESID 50 (L): H 8.126 8.126 7.762 0.364 RESID 51 (S): N 116.273 116.273 115.801 0.472 RESID 51 (S): HA 4.057 4.057 4.140 -0.083 RESID 51 (S): C 175.939 175.939 177.305 -1.366 RESID 51 (S): CA 61.429 61.429 61.211 0.218 RESID 51 (S): CB 28.648 28.648 32.284 -3.636 RESID 51 (S): H 7.917 7.917 8.245 -0.328 RESID 52 (W): N 123.132 123.132 118.512 4.620 RESID 52 (W): HA 4.597 4.597 4.195 0.402 RESID 52 (W): C 178.377 178.377 177.813 0.564 RESID 52 (W): CA 61.665 61.665 60.760 0.905 RESID 52 (W): CB 29.388 29.388 29.249 0.139 RESID 52 (W): H 8.732 8.732 8.640 0.092 RESID 53 (Q): N 117.115 117.115 118.036 -0.921 RESID 53 (Q): HA 3.969 3.969 4.040 -0.071 RESID 53 (Q): C 177.779 177.779 177.897 -0.118 RESID 53 (Q): CA 59.332 59.332 58.616 0.716 RESID 53 (Q): CB 28.150 28.150 29.070 -0.920 RESID 53 (Q): H 8.480 8.480 7.549 0.931 RESID 54 (A): N 120.557 120.557 121.574 -1.017 RESID 54 (A): HA 4.268 4.268 4.151 0.117 RESID 54 (A): C 181.023 181.023 178.706 2.317 RESID 54 (A): CA 54.640 54.640 54.008 0.632 RESID 54 (A): CB 18.609 18.609 19.375 -0.766 RESID 54 (A): H 8.003 8.003 7.625 0.378 RESID 55 (A): N 122.442 122.442 116.552 5.890 RESID 55 (A): HA 4.117 4.117 4.526 -0.409 RESID 55 (A): C 179.069 179.069 176.560 2.509 RESID 55 (A): CA 55.478 55.478 49.720 5.758 RESID 55 (A): CB 18.235 18.235 18.124 0.111 RESID 55 (A): H 8.283 8.283 7.386 0.897 RESID 56 (I): N 119.035 119.035 120.875 -1.840 RESID 56 (I): HA 3.811 3.811 4.153 -0.342 RESID 56 (I): C 177.968 177.968 175.517 2.451 RESID 56 (I): CA 65.950 65.950 61.002 4.948 RESID 56 (I): CB 38.315 38.315 38.863 -0.548 RESID 56 (I): H 8.682 8.682 7.385 1.297 RESID 57 (D): N 119.160 119.160 118.893 0.267 RESID 57 (D): HA 4.400 4.400 4.647 -0.247 RESID 57 (D): C 179.117 179.117 175.759 3.358 RESID 57 (D): CA 53.690 53.690 54.519 -0.829 RESID 57 (D): CB 40.640 40.640 41.245 -0.605 RESID 57 (D): H 8.393 8.393 8.510 -0.117 RESID 58 (A): N 122.077 122.077 122.638 -0.561 RESID 58 (A): HA 4.500 4.500 4.303 0.197 RESID 58 (A): C 180.605 180.605 178.773 1.832 RESID 58 (A): CA 54.968 54.968 52.339 2.629 RESID 58 (A): CB 18.534 18.534 18.951 -0.417 RESID 58 (A): H 8.153 8.153 8.337 -0.184 RESID 59 (A): N 123.120 123.120 120.894 2.226 RESID 59 (A): HA 4.046 4.046 3.844 0.202 RESID 59 (A): C 180.385 180.385 177.849 2.536 RESID 59 (A): CA 54.929 54.929 52.396 2.533 RESID 59 (A): H 8.807 8.807 8.129 0.678 RESID 60 (R): N 119.705 119.705 120.118 -0.413 RESID 60 (R): HA 3.988 3.988 4.214 -0.226 RESID 60 (R): C 179.348 179.348 177.339 2.009 RESID 60 (R): CA 59.608 59.608 56.399 3.209 RESID 60 (R): CB 30.295 30.295 30.055 0.240 RESID 60 (R): H 8.674 8.674 8.300 0.374 RESID 61 (Q): N 119.132 119.132 116.344 2.788 RESID 61 (Q): HA 4.096 4.096 3.999 0.097 RESID 61 (Q): C 177.615 177.615 174.612 3.003 RESID 61 (Q): CA 58.230 58.230 55.922 2.308 RESID 61 (Q): H 8.053 8.053 8.258 -0.205 RESID 62 (A): N 120.910 120.910 117.467 3.443 RESID 62 (A): HA 4.177 4.177 5.242 -1.065 RESID 62 (A): C 179.311 179.311 176.585 2.726 RESID 62 (A): CA 53.947 53.947 48.747 5.200 RESID 62 (A): CB 18.536 18.536 22.466 -3.930 RESID 62 (A): H 7.920 7.920 7.284 0.636 RESID 63 (K): N 117.863 117.863 122.517 -4.654 RESID 63 (K): HA 4.156 4.156 4.985 -0.829 RESID 63 (K): C 178.324 178.324 176.185 2.139 RESID 63 (K): CA 57.887 57.887 53.218 4.669 RESID 63 (K): CB 31.780 31.780 32.233 -0.452 RESID 63 (K): H 7.680 7.680 8.693 -1.013 RESID 64 (L): N 119.697 119.697 128.674 -8.977 RESID 64 (L): HA 4.193 4.193 4.752 -0.559 RESID 64 (L): C 178.459 178.459 178.400 0.059 RESID 64 (L): CA 56.443 56.443 54.041 2.402 RESID 64 (L): CB 42.161 42.161 43.417 -1.256 RESID 64 (L): H 7.895 7.895 8.800 -0.905 RESID 65 (M): N 117.184 117.184 119.880 -2.696 RESID 65 (M): HA 4.472 4.472 4.196 0.276 RESID 65 (M): C 177.053 177.053 175.892 1.161 RESID 65 (M): CA 55.889 55.889 60.787 -4.898 RESID 65 (M): CB 33.010 33.010 29.918 3.092 RESID 65 (M): H 7.958 7.958 9.289 -1.331 RESID 66 (G): HA 3.850 3.850 3.957 -0.107 RESID 66 (G): C 174.137 174.137 176.098 -1.961 RESID 66 (G): CA 45.590 45.590 47.959 -2.369 RESID 66 (G): CB 30.833 30.833 31.084 -0.251 RESID 67 (S): N 115.622 115.622 114.044 1.578 RESID 67 (S): HA 4.472 4.472 4.037 0.435 RESID 67 (S): C 173.300 173.300 176.642 -3.342 RESID 67 (S): CA 58.182 58.182 61.665 -3.483 RESID 67 (S): CB 64.389 64.389 62.568 1.821 RESID 67 (S): H 8.127 8.127 8.373 -0.246 RESID 68 (A): N 131.351 131.351 123.150 8.201 RESID 68 (A): HA 4.200 4.200 3.941 0.259 RESID 68 (A): C 176.792 176.792 177.201 -0.409 RESID 68 (A): CA 54.116 54.116 55.289 -1.173 RESID 68 (A): CB 20.248 20.248 19.321 0.927 RESID 68 (A): H 7.984 7.984 7.734 0.250 RESID 69 (L): N 119.986 119.986 118.056 1.930 RESID 69 (L): HA 3.350 3.350 3.985 -0.635 RESID 69 (L): C 178.468 178.468 177.665 0.803 RESID 69 (L): CA 57.919 57.919 57.166 0.753 RESID 69 (L): CB 41.000 41.000 41.620 -0.620 RESID 69 (L): H 9.062 9.062 7.391 1.671 RESID 70 (T): N 114.834 114.834 113.939 0.895 RESID 70 (T): HA 4.100 4.100 4.179 -0.079 RESID 70 (T): C 176.391 176.391 176.612 -0.221 RESID 70 (T): CA 61.833 61.833 65.418 -3.586 RESID 70 (T): CB 68.267 68.267 69.666 -1.399 RESID 70 (T): H 7.710 7.710 7.639 0.071 RESID 71 (M): N 120.233 120.233 121.868 -1.635 RESID 71 (M): HA 3.850 3.850 4.036 -0.186 RESID 71 (M): C 178.145 178.145 178.242 -0.097 RESID 71 (M): CA 58.768 58.768 58.714 0.054 RESID 71 (M): CB 31.233 31.233 32.102 -0.869 RESID 71 (M): H 7.034 7.034 8.505 -1.471 RESID 72 (M): N 118.621 118.621 115.412 3.209 RESID 72 (M): HA 3.800 3.800 4.402 -0.602 RESID 72 (M): C 178.930 178.930 176.420 2.510 RESID 72 (M): CA 56.500 56.500 57.168 -0.668 RESID 72 (M): CB 32.733 32.733 32.732 0.001 RESID 72 (M): H 7.839 7.839 7.531 0.308 RESID 73 (A): N 120.567 120.567 121.272 -0.705 RESID 73 (A): HA 4.135 4.135 4.511 -0.376 RESID 73 (A): C 179.332 179.332 178.088 1.244 RESID 73 (A): CA 54.080 54.080 51.563 2.517 RESID 73 (A): CB 18.453 18.453 18.674 -0.221 RESID 73 (A): H 8.240 8.240 8.303 -0.063 RESID 74 (R): N 116.784 116.784 118.837 -2.053 RESID 74 (R): HA 4.137 4.137 4.024 0.113 RESID 74 (R): C 177.511 177.511 176.260 1.251 RESID 74 (R): CA 57.596 57.596 56.778 0.818 RESID 74 (R): CB 30.406 30.406 29.603 0.803 RESID 74 (R): H 7.382 7.382 8.025 -0.643 RESID 75 (K): N 118.548 118.548 118.995 -0.447 RESID 75 (K): HA 4.306 4.306 4.207 0.099 RESID 75 (K): C 176.937 176.937 176.513 0.424 RESID 75 (K): CA 55.000 55.000 56.281 -1.281 RESID 75 (K): CB 32.750 32.750 33.021 -0.271 RESID 75 (K): H 7.732 7.732 7.641 0.091 RESID 76 (M): N 120.367 120.367 119.444 0.923 RESID 76 (M): HA 4.443 4.443 4.478 -0.035 RESID 76 (M): C 175.539 175.539 176.373 -0.834 RESID 76 (M): CA 55.500 55.500 55.472 0.028 RESID 76 (M): CB 32.733 32.733 32.953 -0.220 RESID 76 (M): H 7.863 7.863 8.275 -0.412 N HA C CA CB H RESID 3 (Q): -2.371 0.032 -0.712 -3.479 -0.177 0.021 RESID 4 (L): 4.912 0.661 2.011 -1.179 1.199 -0.046 RESID 5 (T): 1.654 0.008 1.790 -0.674 2.074 0.822 RESID 6 (E): -1.446 -0.051 2.057 0.157 -0.457 0.248 RESID 7 (E): 0.823 0.244 0.958 -0.125 -0.541 0.349 RESID 8 (Q): 2.558 -0.258 -0.450 -0.807 1.014 -0.727 RESID 9 (I): 2.285 -0.295 0.037 1.521 0.325 0.792 RESID 10 (A): -2.007 0.315 2.157 -0.040 -0.678 0.082 RESID 11 (E): -0.081 0.177 1.847 0.004 -0.618 -0.816 RESID 12 (F): 0.771 0.697 1.810 -1.739 -1.735 0.055 RESID 13 (K): 3.690 1.067 1.124 0.892 0.158 1.853 RESID 14 (E): 2.058 0.312 1.058 0.044 0.287 0.125 RESID 15 (A): 0.336 0.514 -0.497 0.414 -0.420 0.303 RESID 16 (F): 0.354 -0.546 1.519 2.258 1.580 0.235 RESID 17 (S): -0.498 0.963 -1.172 0.827 0.664 0.489 RESID 18 (L): 0.366 0.112 -1.324 -0.690 -0.188 0.312 RESID 19 (F): -4.649 0.237 -1.149 -0.793 2.993 -0.209 RESID 20 (D): -3.618 -0.076 0.232 -2.352 -0.296 -0.396 RESID 21 (K): 1.421 0.045 0.838 -0.574 2.136 -1.039 RESID 22 (D): -1.155 0.168 0.331 -1.402 0.093 -0.110 RESID 23 (G): 0.172 ----- 0.552 1.079 ----- -0.596 RESID 24 (D): 0.952 -0.108 -0.077 0.776 -0.663 0.100 RESID 25 (G): 3.608 ----- 0.324 -0.197 ----- 1.294 RESID 26 (T): 2.340 0.242 1.105 -0.175 0.547 -0.457 RESID 27 (I): 5.775 -0.343 0.553 1.452 -1.513 1.742 RESID 28 (T): -3.894 -0.185 0.157 -1.684 0.726 -0.104 RESID 29 (T): -2.070 -0.121 1.286 0.068 0.050 0.343 RESID 30 (K): -0.271 0.015 1.295 -0.546 0.300 -0.477 RESID 31 (E): 2.300 -0.056 -0.089 0.167 0.374 -0.304 RESID 32 (L): -0.430 -0.010 0.442 0.156 0.744 0.340 RESID 33 (G): -0.360 ----- -0.458 0.952 ----- 0.235 RESID 34 (T): -0.793 -0.035 1.157 -1.196 0.658 0.241 RESID 35 (V): 1.149 0.068 1.622 0.007 0.160 0.690 RESID 36 (M): 0.236 -0.005 1.371 -1.107 -1.314 0.299 RESID 37 (R): -2.017 0.729 2.115 -0.203 -0.552 -0.223 RESID 38 (S): 2.537 0.206 -0.750 0.161 0.140 -0.457 RESID 39 (L): 1.886 -0.197 0.290 -0.906 -0.941 -0.003 RESID 40 (G): 0.297 ----- 0.931 0.744 ----- -0.109 RESID 41 (Q): -1.942 -0.309 -0.657 0.538 -1.216 -0.330 RESID 42 (N): -1.756 0.046 ----- ----- ----- -0.431 RESID 43 (P): ----- 0.687 0.907 -0.624 0.066 ----- RESID 44 (T): -0.066 0.288 -0.037 -1.293 3.792 1.199 RESID 45 (E): -6.133 0.116 1.541 -0.273 0.173 0.345 RESID 46 (T): 0.069 -0.524 -1.198 -1.790 1.545 0.099 RESID 47 (G): 1.961 -0.060 -2.066 -2.172 0.257 0.995 RESID 48 (A): 3.191 0.366 -1.988 -2.075 0.859 0.643 RESID 49 (A): 1.153 0.382 -1.450 -2.327 -2.452 0.610 RESID 50 (L): 0.154 -0.075 -1.342 -1.650 -0.070 0.364 RESID 51 (S): 0.472 -0.083 -1.366 0.218 -3.636 -0.328 RESID 52 (W): 4.620 0.402 0.564 0.905 0.139 0.092 RESID 53 (Q): -0.921 -0.071 -0.118 0.716 -0.920 0.931 RESID 54 (A): -1.017 0.117 2.317 0.632 -0.766 0.378 RESID 55 (A): 5.890 -0.409 2.509 5.758 0.111 0.897 RESID 56 (I): -1.840 -0.342 2.451 4.948 -0.548 1.297 RESID 57 (D): 0.267 -0.247 3.358 -0.829 -0.605 -0.117 RESID 58 (A): -0.561 0.197 1.832 2.629 -0.417 -0.184 RESID 59 (A): 2.226 0.202 2.536 2.533 ----- 0.678 RESID 60 (R): -0.413 -0.226 2.009 3.209 0.240 0.374 RESID 61 (Q): 2.788 0.097 3.003 2.308 ----- -0.205 RESID 62 (A): 3.443 -1.065 2.726 5.200 -3.930 0.636 RESID 63 (K): -4.654 -0.829 2.139 4.669 -0.452 -1.013 RESID 64 (L): -8.977 -0.559 0.059 2.402 -1.256 -0.905 RESID 65 (M): -2.696 0.276 1.161 -4.898 3.092 -1.331 RESID 66 (G): ----- -0.107 -1.961 -2.369 -0.251 ----- RESID 67 (S): 1.578 0.435 -3.342 -3.483 1.821 -0.246 RESID 68 (A): 8.201 0.259 -0.409 -1.173 0.927 0.250 RESID 69 (L): 1.930 -0.635 0.803 0.753 -0.620 1.671 RESID 70 (T): 0.895 -0.079 -0.221 -3.586 -1.399 0.071 RESID 71 (M): -1.635 -0.186 -0.097 0.054 -0.869 -1.471 RESID 72 (M): 3.209 -0.602 2.510 -0.668 0.001 0.308 RESID 73 (A): -0.705 -0.376 1.244 2.517 -0.221 -0.063 RESID 74 (R): -2.053 0.113 1.251 0.818 0.803 -0.643 RESID 75 (K): -0.447 0.099 0.424 -1.281 -0.271 0.091 RESID 76 (M): 0.923 -0.035 -0.834 0.028 -0.220 -0.412 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 93 Average Difference: -0.190 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 104 Average Difference: -0.058 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.389 ppm Count: 96 Average Difference: -0.532 +/- 1.290 ppm DATA CS_STAT_INFO CA RMS: 1.803 ppm Count: 97 Average Difference: -0.112 +/- 1.809 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 86 Average Difference: 0.002 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 93 Average Difference: -0.128 +/- 0.660 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.848 -0.232 RESID 2 (D): C 175.975 175.975 175.536 0.439 RESID 2 (D): CA 54.666 54.666 54.142 0.524 RESID 2 (D): CB 41.188 41.188 41.062 0.126 RESID 3 (Q): N 119.995 119.995 123.797 -3.802 RESID 3 (Q): HA 4.383 4.383 4.457 -0.074 RESID 3 (Q): C 175.927 175.927 174.408 1.519 RESID 3 (Q): CA 52.653 52.653 55.182 -2.529 RESID 3 (Q): CB 29.234 29.234 30.677 -1.443 RESID 3 (Q): H 8.414 8.414 8.395 0.019 RESID 4 (L): N 123.586 123.586 122.730 0.856 RESID 4 (L): HA 4.670 4.670 4.487 0.183 RESID 4 (L): C 177.983 177.983 176.566 1.417 RESID 4 (L): CA 54.666 54.666 56.151 -1.485 RESID 4 (L): CB 43.532 43.532 42.494 1.038 RESID 4 (L): H 8.352 8.352 8.423 -0.071 RESID 5 (T): N 113.292 113.292 115.781 -2.489 RESID 5 (T): HA 4.470 4.470 4.341 0.129 RESID 5 (T): C 175.729 175.729 174.260 1.469 RESID 5 (T): CA 60.526 60.526 61.337 -0.811 RESID 5 (T): CB 71.541 71.541 70.051 1.490 RESID 5 (T): H 8.735 8.735 7.974 0.761 RESID 6 (E): N 120.507 120.507 122.450 -1.943 RESID 6 (E): HA 3.991 3.991 3.969 0.022 RESID 6 (E): C 179.816 179.816 177.687 2.129 RESID 6 (E): CA 59.940 59.940 60.425 -0.485 RESID 6 (E): CB 29.234 29.234 29.722 -0.488 RESID 6 (E): H 9.060 9.060 8.850 0.210 RESID 7 (E): N 120.000 120.000 119.454 0.546 RESID 7 (E): HA 4.085 4.085 3.812 0.273 RESID 7 (E): C 179.588 179.588 178.531 1.057 RESID 7 (E): CA 59.940 59.940 59.920 0.020 RESID 7 (E): CB 28.833 28.833 29.220 -0.387 RESID 7 (E): H 8.770 8.770 8.352 0.418 RESID 8 (Q): N 120.798 120.798 119.343 1.455 RESID 8 (Q): HA 3.830 3.830 4.046 -0.216 RESID 8 (Q): C 178.179 178.179 178.890 -0.711 RESID 8 (Q): CA 58.320 58.320 59.019 -0.699 RESID 8 (Q): CB 29.233 29.233 28.268 0.965 RESID 8 (Q): H 7.755 7.755 8.311 -0.556 RESID 9 (I): N 119.028 119.028 116.671 2.357 RESID 9 (I): HA 3.600 3.600 3.921 -0.321 RESID 9 (I): C 178.147 178.147 177.899 0.248 RESID 9 (I): CA 66.620 66.620 64.942 1.678 RESID 9 (I): CB 37.652 37.652 37.346 0.306 RESID 9 (I): H 8.253 8.253 7.669 0.584 RESID 10 (A): N 120.587 120.587 122.535 -1.948 RESID 10 (A): HA 4.140 4.140 3.884 0.256 RESID 10 (A): C 181.279 181.279 179.446 1.833 RESID 10 (A): CA 55.252 55.252 55.177 0.075 RESID 10 (A): CB 17.500 17.500 17.823 -0.323 RESID 10 (A): H 8.051 8.051 8.173 -0.122 RESID 11 (E): N 120.436 120.436 120.541 -0.105 RESID 11 (E): HA 4.195 4.195 4.035 0.160 RESID 11 (E): C 180.542 180.542 178.707 1.835 RESID 11 (E): CA 59.354 59.354 59.324 0.030 RESID 11 (E): CB 29.234 29.234 29.858 -0.624 RESID 11 (E): H 7.795 7.795 8.573 -0.778 RESID 12 (F): N 120.654 120.654 119.724 0.930 RESID 12 (F): HA 5.050 5.050 4.448 0.602 RESID 12 (F): C 179.155 179.155 177.204 1.951 RESID 12 (F): CA 58.760 58.760 60.537 -1.777 RESID 12 (F): CB 37.000 37.000 38.671 -1.671 RESID 12 (F): H 8.541 8.541 8.387 0.154 RESID 13 (K): N 123.600 123.600 119.962 3.638 RESID 13 (K): HA 3.993 3.993 2.966 1.027 RESID 13 (K): C 179.523 179.523 178.407 1.116 RESID 13 (K): CA 59.940 59.940 59.095 0.845 RESID 13 (K): CB 31.733 31.733 31.608 0.125 RESID 13 (K): H 9.279 9.279 7.478 1.801 RESID 14 (E): N 121.150 121.150 119.100 2.050 RESID 14 (E): HA 4.121 4.121 3.807 0.314 RESID 14 (E): C 179.859 179.859 178.812 1.047 RESID 14 (E): CA 59.354 59.354 59.321 0.033 RESID 14 (E): CB 29.733 29.733 29.454 0.279 RESID 14 (E): H 8.036 8.036 7.998 0.038 RESID 15 (A): N 122.010 122.010 121.730 0.280 RESID 15 (A): HA 4.349 4.349 3.836 0.513 RESID 15 (A): C 178.785 178.785 179.294 -0.509 RESID 15 (A): CA 55.252 55.252 54.858 0.394 RESID 15 (A): CB 18.000 18.000 18.443 -0.443 RESID 15 (A): H 8.034 8.034 7.800 0.234 RESID 16 (F): N 119.032 119.032 118.738 0.294 RESID 16 (F): HA 3.300 3.300 3.823 -0.523 RESID 16 (F): C 178.534 178.534 177.041 1.493 RESID 16 (F): CA 62.000 62.000 59.659 2.341 RESID 16 (F): CB 40.000 40.000 38.381 1.619 RESID 16 (F): H 8.633 8.633 8.551 0.082 RESID 17 (S): N 113.786 113.786 113.958 -0.172 RESID 17 (S): HA 4.100 4.100 3.097 1.003 RESID 17 (S): C 174.639 174.639 175.780 -1.141 RESID 17 (S): CA 61.500 61.500 61.080 0.421 RESID 17 (S): CB 63.500 63.500 62.840 0.660 RESID 17 (S): H 8.215 8.215 7.687 0.528 RESID 18 (L): N 120.113 120.113 119.731 0.382 RESID 18 (L): HA 3.880 3.880 3.754 0.126 RESID 18 (L): C 177.151 177.151 178.530 -1.379 RESID 18 (L): CA 56.500 56.500 57.351 -0.851 RESID 18 (L): CB 41.500 41.500 41.576 -0.076 RESID 18 (L): H 7.417 7.417 7.117 0.300 RESID 19 (F): N 112.070 112.070 117.542 -5.472 RESID 19 (F): HA 4.400 4.400 4.184 0.216 RESID 19 (F): C 175.699 175.699 176.969 -1.270 RESID 19 (F): CA 58.400 58.400 59.401 -1.001 RESID 19 (F): CB 41.900 41.900 38.785 3.115 RESID 19 (F): H 7.043 7.043 7.392 -0.349 RESID 20 (D): N 116.223 116.223 119.851 -3.628 RESID 20 (D): HA 4.600 4.600 4.478 0.122 RESID 20 (D): C 177.625 177.625 177.006 0.619 RESID 20 (D): CA 52.322 52.322 54.324 -2.002 RESID 20 (D): CB 39.430 39.430 39.360 0.070 RESID 20 (D): H 7.484 7.484 7.946 -0.462 RESID 21 (K): N 124.544 124.544 123.063 1.481 RESID 21 (K): HA 4.000 4.000 3.980 0.020 RESID 21 (K): C 178.513 178.513 178.293 0.220 RESID 21 (K): CA 57.700 57.700 58.165 -0.465 RESID 21 (K): CB 34.200 34.200 32.141 2.059 RESID 21 (K): H 7.601 7.601 8.651 -1.050 RESID 22 (D): N 114.320 114.320 116.973 -2.653 RESID 22 (D): HA 4.634 4.634 4.471 0.163 RESID 22 (D): C 178.039 178.039 177.418 0.621 RESID 22 (D): CA 52.908 52.908 54.969 -2.061 RESID 22 (D): CB 40.016 40.016 40.665 -0.649 RESID 22 (D): H 8.241 8.241 8.127 0.114 RESID 23 (G): N 109.478 109.478 108.415 1.063 RESID 23 (G): C 175.427 175.427 174.707 0.720 RESID 23 (G): CA 47.048 47.048 45.969 1.079 RESID 23 (G): H 7.680 7.680 8.031 -0.351 RESID 24 (D): N 121.007 121.007 120.046 0.961 RESID 24 (D): HA 4.500 4.500 4.632 -0.132 RESID 24 (D): C 177.660 177.660 177.699 -0.039 RESID 24 (D): CA 54.080 54.080 53.146 0.934 RESID 24 (D): CB 40.602 40.602 41.279 -0.677 RESID 24 (D): H 8.523 8.523 8.255 0.268 RESID 25 (G): N 112.961 112.961 109.688 3.273 RESID 25 (G): C 174.198 174.198 173.767 0.431 RESID 25 (G): CA 45.290 45.290 45.584 -0.293 RESID 25 (G): H 10.539 10.539 9.182 1.357 RESID 26 (T): N 112.593 112.593 110.079 2.514 RESID 26 (T): HA 5.560 5.560 5.137 0.423 RESID 26 (T): C 173.991 173.991 173.037 0.954 RESID 26 (T): CA 59.500 59.500 59.680 -0.180 RESID 26 (T): CB 73.299 73.299 72.678 0.621 RESID 26 (T): H 8.304 8.304 8.645 -0.341 RESID 27 (I): N 126.868 126.868 121.221 5.647 RESID 27 (I): HA 4.750 4.750 4.954 -0.204 RESID 27 (I): C 176.338 176.338 175.545 0.793 RESID 27 (I): CA 61.112 61.112 60.058 1.054 RESID 27 (I): CB 40.000 40.000 41.060 -1.060 RESID 27 (I): H 9.988 9.988 8.246 1.742 RESID 28 (T): N 116.237 116.237 120.116 -3.879 RESID 28 (T): HA 4.850 4.850 5.100 -0.250 RESID 28 (T): C 176.422 176.422 176.080 0.342 RESID 28 (T): CA 59.000 59.000 60.435 -1.435 RESID 28 (T): CB 72.713 72.713 72.100 0.613 RESID 28 (T): H 8.233 8.233 8.917 -0.684 RESID 29 (T): N 114.660 114.660 117.786 -3.126 RESID 29 (T): HA 3.800 3.800 3.923 -0.123 RESID 29 (T): C 177.772 177.772 176.419 1.353 RESID 29 (T): CA 66.767 66.767 66.401 0.366 RESID 29 (T): CB 68.611 68.611 68.424 0.187 RESID 29 (T): H 9.316 9.316 9.034 0.282 RESID 30 (K): N 121.300 121.300 122.292 -0.992 RESID 30 (K): HA 4.128 4.128 4.004 0.124 RESID 30 (K): C 180.194 180.194 178.808 1.386 RESID 30 (K): CA 59.354 59.354 60.160 -0.806 RESID 30 (K): CB 32.164 32.164 31.725 0.439 RESID 30 (K): H 7.900 7.900 8.580 -0.680 RESID 31 (E): N 122.184 122.184 119.914 2.270 RESID 31 (E): HA 4.000 4.000 4.047 -0.047 RESID 31 (E): C 178.964 178.964 179.010 -0.046 RESID 31 (E): CA 59.940 59.940 59.462 0.478 RESID 31 (E): CB 29.820 29.820 29.373 0.447 RESID 31 (E): H 7.900 7.900 8.130 -0.230 RESID 32 (L): N 120.000 120.000 120.478 -0.478 RESID 32 (L): HA 4.150 4.150 4.191 -0.041 RESID 32 (L): C 179.190 179.190 178.804 0.386 RESID 32 (L): CA 58.182 58.182 58.024 0.158 RESID 32 (L): CB 42.360 42.360 41.620 0.740 RESID 32 (L): H 8.600 8.600 8.416 0.184 RESID 33 (G): N 105.412 105.412 106.046 -0.634 RESID 33 (G): C 175.371 175.371 175.909 -0.538 RESID 33 (G): CA 48.806 48.806 47.880 0.926 RESID 33 (G): H 8.730 8.730 8.797 -0.067 RESID 34 (T): N 118.762 118.762 119.400 -0.638 RESID 34 (T): HA 3.950 3.950 3.991 -0.041 RESID 34 (T): C 177.681 177.681 176.667 1.014 RESID 34 (T): CA 66.767 66.767 67.418 -0.651 RESID 34 (T): CB 69.197 69.197 68.556 0.641 RESID 34 (T): H 8.104 8.104 8.111 -0.007 RESID 35 (V): N 122.943 122.943 122.816 0.127 RESID 35 (V): HA 3.670 3.670 3.850 -0.180 RESID 35 (V): C 179.691 179.691 178.346 1.345 RESID 35 (V): CA 66.567 66.567 66.594 -0.027 RESID 35 (V): CB 31.833 31.833 31.579 0.254 RESID 35 (V): H 8.230 8.230 7.579 0.651 RESID 36 (M): N 118.074 118.074 118.243 -0.169 RESID 36 (M): HA 4.124 4.124 4.080 0.043 RESID 36 (M): C 179.518 179.518 178.407 1.111 RESID 36 (M): CA 58.400 58.400 59.447 -1.047 RESID 36 (M): CB 31.233 31.233 32.358 -1.125 RESID 36 (M): H 8.746 8.746 8.527 0.219 RESID 37 (R): N 118.931 118.931 120.761 -1.830 RESID 37 (R): HA 4.850 4.850 4.203 0.647 RESID 37 (R): C 181.608 181.608 179.337 2.271 RESID 37 (R): CA 59.354 59.354 58.258 1.096 RESID 37 (R): CB 29.820 29.820 30.004 -0.184 RESID 37 (R): H 8.559 8.559 8.610 -0.051 RESID 38 (S): N 119.164 119.164 116.653 2.511 RESID 38 (S): HA 4.445 4.445 4.202 0.243 RESID 38 (S): C 175.212 175.212 176.145 -0.933 RESID 38 (S): CA 61.698 61.698 61.409 0.289 RESID 38 (S): CB 62.733 62.733 62.755 -0.022 RESID 38 (S): H 8.075 8.075 8.430 -0.355 RESID 39 (L): N 120.667 120.667 120.166 0.501 RESID 39 (L): HA 4.230 4.230 4.397 -0.167 RESID 39 (L): C 177.740 177.740 177.821 -0.081 RESID 39 (L): CA 54.303 54.303 55.249 -0.946 RESID 39 (L): CB 41.774 41.774 42.443 -0.669 RESID 39 (L): H 7.419 7.419 7.511 -0.092 RESID 40 (G): N 107.175 107.175 105.774 1.401 RESID 40 (G): C 174.723 174.723 174.427 0.296 RESID 40 (G): CA 45.500 45.500 44.469 1.031 RESID 40 (G): H 7.900 7.900 8.044 -0.144 RESID 41 (Q): N 117.918 117.918 120.407 -2.489 RESID 41 (Q): HA 4.130 4.130 4.326 -0.196 RESID 41 (Q): C 174.428 174.428 176.153 -1.725 RESID 41 (Q): CA 55.000 55.000 55.084 -0.084 RESID 41 (Q): CB 29.820 29.820 29.110 0.710 RESID 41 (Q): H 7.746 7.746 7.947 -0.201 RESID 42 (N): N 119.000 119.000 123.601 -4.601 RESID 42 (N): HA 4.600 4.600 4.571 0.029 RESID 42 (N): H 8.250 8.250 8.514 -0.264 RESID 43 (P): HA 5.200 5.200 4.287 0.913 RESID 43 (P): C 177.909 177.909 175.973 1.936 RESID 43 (P): CA 62.284 62.284 64.273 -1.989 RESID 43 (P): CB 31.733 31.733 31.740 -0.007 RESID 44 (T): N 113.390 113.390 117.591 -4.201 RESID 44 (T): HA 4.450 4.450 4.378 0.072 RESID 44 (T): C 175.483 175.483 175.475 0.008 RESID 44 (T): CA 60.526 60.526 62.597 -2.071 RESID 44 (T): CB 71.541 71.541 68.417 3.124 RESID 44 (T): H 8.982 8.982 7.908 1.074 RESID 45 (E): N 120.632 120.632 122.531 -1.899 RESID 45 (E): HA 3.950 3.950 4.007 -0.057 RESID 45 (E): C 179.348 179.348 177.366 1.982 RESID 45 (E): CA 59.000 59.000 59.087 -0.087 RESID 45 (E): CB 29.733 29.733 28.775 0.958 RESID 45 (E): H 8.854 8.854 8.831 0.023 RESID 46 (T): N 121.035 121.035 121.287 -0.252 RESID 46 (T): HA 4.121 4.121 4.424 -0.303 RESID 46 (T): C 175.463 175.463 176.910 -1.447 RESID 46 (T): CA 62.324 62.324 64.542 -2.218 RESID 46 (T): CB 70.088 70.088 68.109 1.979 RESID 46 (T): H 8.295 8.295 8.268 0.027 RESID 47 (G): N 111.232 111.232 108.686 2.546 RESID 47 (G): HA 3.937 3.937 4.068 -0.131 RESID 47 (G): C 174.998 174.998 177.186 -2.188 RESID 47 (G): CA 45.921 45.921 47.707 -1.786 RESID 47 (G): CB 29.820 29.820 29.259 0.561 RESID 47 (G): H 8.720 8.720 7.612 1.108 RESID 48 (A): N 124.417 124.417 121.173 3.244 RESID 48 (A): HA 4.282 4.282 3.971 0.311 RESID 48 (A): C 177.866 177.866 179.836 -1.970 RESID 48 (A): CA 53.825 53.825 55.418 -1.593 RESID 48 (A): CB 19.387 19.387 17.893 1.494 RESID 48 (A): H 8.365 8.365 7.684 0.681 RESID 49 (A): N 122.129 122.129 121.576 0.553 RESID 49 (A): HA 4.246 4.246 3.844 0.402 RESID 49 (A): C 178.647 178.647 180.111 -1.464 RESID 49 (A): CA 53.171 53.171 55.673 -2.502 RESID 49 (A): CB 16.149 16.149 18.557 -2.408 RESID 49 (A): H 8.318 8.318 7.858 0.460 RESID 50 (L): N 120.817 120.817 119.582 1.235 RESID 50 (L): HA 4.125 4.125 4.168 -0.043 RESID 50 (L): C 177.367 177.367 178.457 -1.090 RESID 50 (L): CA 55.726 55.726 57.072 -1.346 RESID 50 (L): CB 42.100 42.100 42.201 -0.101 RESID 50 (L): H 8.126 8.126 7.710 0.416 RESID 51 (S): N 116.273 116.273 114.734 1.539 RESID 51 (S): HA 4.057 4.057 4.144 -0.087 RESID 51 (S): C 175.939 175.939 176.752 -0.813 RESID 51 (S): CA 61.429 61.429 60.051 1.378 RESID 51 (S): CB 28.648 28.648 32.346 -3.697 RESID 51 (S): H 7.917 7.917 7.821 0.096 RESID 52 (W): N 123.132 123.132 121.154 1.978 RESID 52 (W): HA 4.597 4.597 4.035 0.562 RESID 52 (W): C 178.377 178.377 178.353 0.024 RESID 52 (W): CA 61.665 61.665 62.038 -0.373 RESID 52 (W): CB 29.388 29.388 28.997 0.392 RESID 52 (W): H 8.732 8.732 8.896 -0.164 RESID 53 (Q): N 117.115 117.115 117.570 -0.455 RESID 53 (Q): HA 3.969 3.969 3.999 -0.030 RESID 53 (Q): C 177.779 177.779 177.226 0.553 RESID 53 (Q): CA 59.332 59.332 58.414 0.918 RESID 53 (Q): CB 28.150 28.150 28.497 -0.346 RESID 53 (Q): H 8.480 8.480 7.818 0.662 RESID 54 (A): N 120.557 120.557 122.070 -1.513 RESID 54 (A): HA 4.268 4.268 4.232 0.036 RESID 54 (A): C 181.023 181.023 178.980 2.043 RESID 54 (A): CA 54.640 54.640 53.548 1.092 RESID 54 (A): CB 18.609 18.609 19.729 -1.120 RESID 54 (A): H 8.003 8.003 7.491 0.512 RESID 55 (A): N 122.442 122.442 117.669 4.773 RESID 55 (A): HA 4.117 4.117 4.105 0.012 RESID 55 (A): C 179.069 179.069 178.088 0.981 RESID 55 (A): CA 55.478 55.478 53.502 1.976 RESID 55 (A): CB 18.235 18.235 18.774 -0.539 RESID 55 (A): H 8.283 8.283 7.743 0.540 RESID 56 (I): N 119.035 119.035 121.625 -2.590 RESID 56 (I): HA 3.811 3.811 3.910 -0.099 RESID 56 (I): C 177.968 177.968 176.585 1.383 RESID 56 (I): CA 65.950 65.950 62.314 3.636 RESID 56 (I): CB 38.315 38.315 39.090 -0.775 RESID 56 (I): H 8.682 8.682 7.563 1.119 RESID 57 (D): N 119.160 119.160 127.437 -8.277 RESID 57 (D): HA 4.400 4.400 4.439 -0.039 RESID 57 (D): C 179.117 179.117 177.540 1.577 RESID 57 (D): CA 53.690 53.690 56.215 -2.525 RESID 57 (D): CB 40.640 40.640 41.231 -0.591 RESID 57 (D): H 8.393 8.393 8.961 -0.568 RESID 58 (A): N 122.077 122.077 118.031 4.046 RESID 58 (A): HA 4.500 4.500 4.394 0.106 RESID 58 (A): C 180.605 180.605 177.912 2.693 RESID 58 (A): CA 54.968 54.968 51.959 3.009 RESID 58 (A): CB 18.534 18.534 19.612 -1.078 RESID 58 (A): H 8.153 8.153 7.886 0.267 RESID 59 (A): N 123.120 123.120 122.355 0.765 RESID 59 (A): HA 4.046 4.046 3.952 0.094 RESID 59 (A): C 180.385 180.385 177.678 2.707 RESID 59 (A): CA 54.929 54.929 52.880 2.049 RESID 59 (A): H 8.807 8.807 8.567 0.240 RESID 60 (R): N 119.705 119.705 121.944 -2.239 RESID 60 (R): HA 3.988 3.988 4.200 -0.212 RESID 60 (R): C 179.348 179.348 177.264 2.084 RESID 60 (R): CA 59.608 59.608 56.297 3.311 RESID 60 (R): CB 30.295 30.295 30.798 -0.503 RESID 60 (R): H 8.674 8.674 8.212 0.462 RESID 61 (Q): N 119.132 119.132 118.657 0.475 RESID 61 (Q): HA 4.096 4.096 4.048 0.048 RESID 61 (Q): C 177.615 177.615 174.761 2.854 RESID 61 (Q): CA 58.230 58.230 56.289 1.941 RESID 61 (Q): H 8.053 8.053 8.945 -0.892 RESID 62 (A): N 120.910 120.910 119.475 1.435 RESID 62 (A): HA 4.177 4.177 5.365 -1.188 RESID 62 (A): C 179.311 179.311 175.820 3.491 RESID 62 (A): CA 53.947 53.947 49.636 4.311 RESID 62 (A): CB 18.536 18.536 22.209 -3.674 RESID 62 (A): H 7.920 7.920 8.149 -0.229 RESID 63 (K): N 117.863 117.863 122.866 -5.003 RESID 63 (K): HA 4.156 4.156 5.084 -0.928 RESID 63 (K): C 178.324 178.324 176.764 1.560 RESID 63 (K): CA 57.887 57.887 53.202 4.685 RESID 63 (K): CB 31.780 31.780 32.502 -0.722 RESID 63 (K): H 7.680 7.680 8.487 -0.807 RESID 64 (L): N 119.697 119.697 128.280 -8.583 RESID 64 (L): HA 4.193 4.193 4.666 -0.473 RESID 64 (L): C 178.459 178.459 178.058 0.401 RESID 64 (L): CA 56.443 56.443 53.774 2.669 RESID 64 (L): CB 42.161 42.161 43.067 -0.906 RESID 64 (L): H 7.895 7.895 8.260 -0.365 RESID 65 (M): N 117.184 117.184 117.927 -0.743 RESID 65 (M): HA 4.472 4.472 4.166 0.306 RESID 65 (M): C 177.053 177.053 176.074 0.979 RESID 65 (M): CA 55.889 55.889 60.098 -4.209 RESID 65 (M): CB 33.010 33.010 29.830 3.180 RESID 65 (M): H 7.958 7.958 9.301 -1.343 RESID 66 (G): HA 3.850 3.850 3.988 -0.138 RESID 66 (G): C 174.137 174.137 176.694 -2.557 RESID 66 (G): CA 45.590 45.590 47.886 -2.296 RESID 66 (G): CB 30.833 30.833 31.394 -0.561 RESID 67 (S): N 115.622 115.622 114.732 0.890 RESID 67 (S): HA 4.472 4.472 4.003 0.469 RESID 67 (S): C 173.300 173.300 176.757 -3.457 RESID 67 (S): CA 58.182 58.182 61.245 -3.063 RESID 67 (S): CB 64.389 64.389 62.849 1.540 RESID 67 (S): H 8.127 8.127 9.174 -1.047 RESID 68 (A): N 131.351 131.351 122.848 8.503 RESID 68 (A): HA 4.200 4.200 3.947 0.253 RESID 68 (A): C 176.792 176.792 177.243 -0.451 RESID 68 (A): CA 54.116 54.116 55.227 -1.111 RESID 68 (A): CB 20.248 20.248 19.363 0.885 RESID 68 (A): H 7.984 7.984 7.620 0.364 RESID 69 (L): N 119.986 119.986 118.872 1.114 RESID 69 (L): HA 3.350 3.350 3.799 -0.449 RESID 69 (L): C 178.468 178.468 178.332 0.136 RESID 69 (L): CA 57.919 57.919 57.873 0.046 RESID 69 (L): CB 41.000 41.000 41.361 -0.361 RESID 69 (L): H 9.062 9.062 7.755 1.307 RESID 70 (T): N 114.834 114.834 115.670 -0.836 RESID 70 (T): HA 4.100 4.100 3.973 0.127 RESID 70 (T): C 176.391 176.391 176.269 0.122 RESID 70 (T): CA 61.833 61.833 66.436 -4.603 RESID 70 (T): CB 68.267 68.267 69.085 -0.818 RESID 70 (T): H 7.710 7.710 7.589 0.121 RESID 71 (M): N 120.233 120.233 120.071 0.162 RESID 71 (M): HA 3.850 3.850 3.986 -0.136 RESID 71 (M): C 178.145 178.145 177.273 0.872 RESID 71 (M): CA 58.768 58.768 58.492 0.276 RESID 71 (M): CB 31.233 31.233 32.322 -1.089 RESID 71 (M): H 7.034 7.034 7.838 -0.804 RESID 72 (M): N 118.621 118.621 114.391 4.230 RESID 72 (M): HA 3.800 3.800 4.343 -0.543 RESID 72 (M): C 178.930 178.930 177.286 1.644 RESID 72 (M): CA 56.500 56.500 56.418 0.082 RESID 72 (M): CB 32.733 32.733 31.869 0.864 RESID 72 (M): H 7.839 7.839 7.835 0.004 RESID 73 (A): N 120.567 120.567 123.921 -3.354 RESID 73 (A): HA 4.135 4.135 4.075 0.060 RESID 73 (A): C 179.332 179.332 179.403 -0.071 RESID 73 (A): CA 54.080 54.080 54.415 -0.335 RESID 73 (A): CB 18.453 18.453 18.750 -0.297 RESID 73 (A): H 8.240 8.240 7.787 0.453 RESID 74 (R): N 116.784 116.784 116.017 0.767 RESID 74 (R): HA 4.137 4.137 4.069 0.068 RESID 74 (R): C 177.511 177.511 176.246 1.265 RESID 74 (R): CA 57.596 57.596 56.678 0.918 RESID 74 (R): CB 30.406 30.406 30.509 -0.103 RESID 74 (R): H 7.382 7.382 7.776 -0.394 RESID 75 (K): N 118.548 118.548 117.579 0.969 RESID 75 (K): HA 4.306 4.306 3.930 0.376 RESID 75 (K): C 176.937 176.937 175.701 1.236 RESID 75 (K): CA 55.000 55.000 57.717 -2.717 RESID 75 (K): CB 32.750 32.750 32.359 0.391 RESID 75 (K): H 7.732 7.732 7.181 0.551 RESID 76 (M): N 120.367 120.367 121.153 -0.786 RESID 76 (M): HA 4.443 4.443 4.600 -0.157 RESID 76 (M): C 175.539 175.539 174.580 0.959 RESID 76 (M): CA 55.500 55.500 55.150 0.350 RESID 76 (M): CB 32.733 32.733 31.312 1.421 RESID 76 (M): H 7.863 7.863 8.554 -0.691 N HA C CA CB H RESID 3 (Q): -3.802 -0.074 1.519 -2.529 -1.443 0.019 RESID 4 (L): 0.856 0.183 1.417 -1.485 1.038 -0.071 RESID 5 (T): -2.489 0.129 1.469 -0.811 1.490 0.761 RESID 6 (E): -1.943 0.022 2.129 -0.485 -0.488 0.210 RESID 7 (E): 0.546 0.273 1.057 0.020 -0.387 0.418 RESID 8 (Q): 1.455 -0.216 -0.711 -0.699 0.965 -0.556 RESID 9 (I): 2.357 -0.321 0.248 1.678 0.306 0.584 RESID 10 (A): -1.948 0.256 1.833 0.075 -0.323 -0.122 RESID 11 (E): -0.105 0.160 1.835 0.030 -0.624 -0.778 RESID 12 (F): 0.930 0.602 1.951 -1.777 -1.671 0.154 RESID 13 (K): 3.638 1.027 1.116 0.845 0.125 1.801 RESID 14 (E): 2.050 0.314 1.047 0.033 0.279 0.038 RESID 15 (A): 0.280 0.513 -0.509 0.394 -0.443 0.234 RESID 16 (F): 0.294 -0.523 1.493 2.341 1.619 0.082 RESID 17 (S): -0.172 1.003 -1.141 0.421 0.660 0.528 RESID 18 (L): 0.382 0.126 -1.379 -0.851 -0.076 0.300 RESID 19 (F): -5.472 0.216 -1.270 -1.001 3.115 -0.349 RESID 20 (D): -3.628 0.122 0.619 -2.002 0.070 -0.462 RESID 21 (K): 1.481 0.020 0.220 -0.465 2.059 -1.050 RESID 22 (D): -2.653 0.163 0.621 -2.061 -0.649 0.114 RESID 23 (G): 1.063 ----- 0.720 1.079 ----- -0.351 RESID 24 (D): 0.961 -0.132 -0.039 0.934 -0.677 0.268 RESID 25 (G): 3.273 ----- 0.431 -0.293 ----- 1.357 RESID 26 (T): 2.514 0.423 0.954 -0.180 0.621 -0.341 RESID 27 (I): 5.647 -0.204 0.793 1.054 -1.060 1.742 RESID 28 (T): -3.879 -0.250 0.342 -1.435 0.613 -0.684 RESID 29 (T): -3.126 -0.123 1.353 0.366 0.187 0.282 RESID 30 (K): -0.992 0.124 1.386 -0.806 0.439 -0.680 RESID 31 (E): 2.270 -0.047 -0.046 0.478 0.447 -0.230 RESID 32 (L): -0.478 -0.041 0.386 0.158 0.740 0.184 RESID 33 (G): -0.634 ----- -0.538 0.926 ----- -0.067 RESID 34 (T): -0.638 -0.041 1.014 -0.651 0.641 -0.007 RESID 35 (V): 0.127 -0.180 1.345 -0.027 0.254 0.651 RESID 36 (M): -0.169 0.043 1.111 -1.047 -1.125 0.219 RESID 37 (R): -1.830 0.647 2.271 1.096 -0.184 -0.051 RESID 38 (S): 2.511 0.243 -0.933 0.289 -0.022 -0.355 RESID 39 (L): 0.501 -0.167 -0.081 -0.946 -0.669 -0.092 RESID 40 (G): 1.401 ----- 0.296 1.031 ----- -0.144 RESID 41 (Q): -2.489 -0.196 -1.725 -0.084 0.710 -0.201 RESID 42 (N): -4.601 0.029 ----- ----- ----- -0.264 RESID 43 (P): ----- 0.913 1.936 -1.989 -0.007 ----- RESID 44 (T): -4.201 0.072 0.008 -2.071 3.124 1.074 RESID 45 (E): -1.899 -0.057 1.982 -0.087 0.958 0.023 RESID 46 (T): -0.252 -0.303 -1.447 -2.218 1.979 0.027 RESID 47 (G): 2.546 -0.131 -2.188 -1.786 0.561 1.108 RESID 48 (A): 3.244 0.311 -1.970 -1.593 1.494 0.681 RESID 49 (A): 0.553 0.402 -1.464 -2.502 -2.408 0.460 RESID 50 (L): 1.235 -0.043 -1.090 -1.346 -0.101 0.416 RESID 51 (S): 1.539 -0.087 -0.813 1.378 -3.697 0.096 RESID 52 (W): 1.978 0.562 0.024 -0.373 0.392 -0.164 RESID 53 (Q): -0.455 -0.030 0.553 0.918 -0.346 0.662 RESID 54 (A): -1.513 0.036 2.043 1.092 -1.120 0.512 RESID 55 (A): 4.773 0.012 0.981 1.976 -0.539 0.540 RESID 56 (I): -2.590 -0.099 1.383 3.636 -0.775 1.119 RESID 57 (D): -8.277 -0.039 1.577 -2.525 -0.591 -0.568 RESID 58 (A): 4.046 0.106 2.693 3.009 -1.078 0.267 RESID 59 (A): 0.765 0.094 2.707 2.049 ----- 0.240 RESID 60 (R): -2.239 -0.212 2.084 3.311 -0.503 0.462 RESID 61 (Q): 0.475 0.048 2.854 1.941 ----- -0.892 RESID 62 (A): 1.435 -1.188 3.491 4.311 -3.674 -0.229 RESID 63 (K): -5.003 -0.928 1.560 4.685 -0.722 -0.807 RESID 64 (L): -8.583 -0.473 0.401 2.669 -0.906 -0.365 RESID 65 (M): -0.743 0.306 0.979 -4.209 3.180 -1.343 RESID 66 (G): ----- -0.138 -2.557 -2.296 -0.561 ----- RESID 67 (S): 0.890 0.469 -3.457 -3.063 1.540 -1.047 RESID 68 (A): 8.503 0.253 -0.451 -1.111 0.885 0.364 RESID 69 (L): 1.114 -0.449 0.136 0.046 -0.361 1.307 RESID 70 (T): -0.836 0.127 0.122 -4.603 -0.818 0.121 RESID 71 (M): 0.162 -0.136 0.872 0.276 -1.089 -0.804 RESID 72 (M): 4.230 -0.543 1.644 0.082 0.864 0.004 RESID 73 (A): -3.354 0.060 -0.071 -0.335 -0.297 0.453 RESID 74 (R): 0.767 0.068 1.265 0.918 -0.103 -0.394 RESID 75 (K): 0.969 0.376 1.236 -2.717 0.391 0.551 RESID 76 (M): -0.786 -0.157 0.959 0.350 1.421 -0.691 DATA CS_STAT_INFO N RMS: 3.672 ppm Count: 93 Average Difference: 0.286 +/- 3.681 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 104 Average Difference: -0.073 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 96 Average Difference: -0.484 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.706 ppm Count: 97 Average Difference: 0.058 +/- 1.714 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 86 Average Difference: -0.035 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 93 Average Difference: -0.072 +/- 0.630 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.293 0.323 RESID 2 (D): C 175.975 175.975 175.139 0.836 RESID 2 (D): CA 54.666 54.666 54.773 -0.107 RESID 2 (D): CB 41.188 41.188 40.118 1.070 RESID 3 (Q): N 119.995 119.995 119.303 0.692 RESID 3 (Q): HA 4.383 4.383 4.634 -0.251 RESID 3 (Q): C 175.927 175.927 175.244 0.683 RESID 3 (Q): CA 52.653 52.653 55.170 -2.517 RESID 3 (Q): CB 29.234 29.234 29.828 -0.594 RESID 3 (Q): H 8.414 8.414 8.081 0.333 RESID 4 (L): N 123.586 123.586 123.865 -0.279 RESID 4 (L): HA 4.670 4.670 5.026 -0.356 RESID 4 (L): C 177.983 177.983 176.212 1.771 RESID 4 (L): CA 54.666 54.666 54.134 0.532 RESID 4 (L): CB 43.532 43.532 42.788 0.744 RESID 4 (L): H 8.352 8.352 8.546 -0.194 RESID 5 (T): N 113.292 113.292 110.490 2.802 RESID 5 (T): HA 4.470 4.470 4.312 0.158 RESID 5 (T): C 175.729 175.729 174.020 1.709 RESID 5 (T): CA 60.526 60.526 61.306 -0.780 RESID 5 (T): CB 71.541 71.541 70.587 0.954 RESID 5 (T): H 8.735 8.735 7.864 0.871 RESID 6 (E): N 120.507 120.507 121.417 -0.910 RESID 6 (E): HA 3.991 3.991 3.963 0.028 RESID 6 (E): C 179.816 179.816 177.943 1.873 RESID 6 (E): CA 59.940 59.940 60.213 -0.273 RESID 6 (E): CB 29.234 29.234 29.677 -0.443 RESID 6 (E): H 9.060 9.060 8.909 0.151 RESID 7 (E): N 120.000 120.000 118.421 1.579 RESID 7 (E): HA 4.085 4.085 3.829 0.256 RESID 7 (E): C 179.588 179.588 178.918 0.670 RESID 7 (E): CA 59.940 59.940 59.585 0.355 RESID 7 (E): CB 28.833 28.833 28.594 0.239 RESID 7 (E): H 8.770 8.770 8.424 0.346 RESID 8 (Q): N 120.798 120.798 117.754 3.044 RESID 8 (Q): HA 3.830 3.830 4.102 -0.272 RESID 8 (Q): C 178.179 178.179 178.761 -0.582 RESID 8 (Q): CA 58.320 58.320 59.122 -0.802 RESID 8 (Q): CB 29.233 29.233 28.158 1.075 RESID 8 (Q): H 7.755 7.755 8.353 -0.598 RESID 9 (I): N 119.028 119.028 116.837 2.191 RESID 9 (I): HA 3.600 3.600 3.877 -0.277 RESID 9 (I): C 178.147 178.147 178.113 0.034 RESID 9 (I): CA 66.620 66.620 65.178 1.442 RESID 9 (I): CB 37.652 37.652 37.079 0.573 RESID 9 (I): H 8.253 8.253 7.744 0.509 RESID 10 (A): N 120.587 120.587 122.253 -1.666 RESID 10 (A): HA 4.140 4.140 3.926 0.214 RESID 10 (A): C 181.279 181.279 179.562 1.717 RESID 10 (A): CA 55.252 55.252 55.221 0.031 RESID 10 (A): CB 17.500 17.500 17.861 -0.361 RESID 10 (A): H 8.051 8.051 7.929 0.122 RESID 11 (E): N 120.436 120.436 120.439 -0.003 RESID 11 (E): HA 4.195 4.195 4.093 0.102 RESID 11 (E): C 180.542 180.542 178.765 1.777 RESID 11 (E): CA 59.354 59.354 59.348 0.006 RESID 11 (E): CB 29.234 29.234 29.616 -0.383 RESID 11 (E): H 7.795 7.795 8.488 -0.693 RESID 12 (F): N 120.654 120.654 120.020 0.634 RESID 12 (F): HA 5.050 5.050 4.332 0.718 RESID 12 (F): C 179.155 179.155 177.209 1.946 RESID 12 (F): CA 58.760 58.760 60.496 -1.736 RESID 12 (F): CB 37.000 37.000 38.630 -1.631 RESID 12 (F): H 8.541 8.541 8.563 -0.022 RESID 13 (K): N 123.600 123.600 120.089 3.511 RESID 13 (K): HA 3.993 3.993 2.858 1.135 RESID 13 (K): C 179.523 179.523 178.429 1.094 RESID 13 (K): CA 59.940 59.940 59.100 0.840 RESID 13 (K): CB 31.733 31.733 31.513 0.220 RESID 13 (K): H 9.279 9.279 7.426 1.853 RESID 14 (E): N 121.150 121.150 118.737 2.413 RESID 14 (E): HA 4.121 4.121 3.868 0.253 RESID 14 (E): C 179.859 179.859 178.761 1.098 RESID 14 (E): CA 59.354 59.354 59.183 0.171 RESID 14 (E): CB 29.733 29.733 29.329 0.404 RESID 14 (E): H 8.036 8.036 7.823 0.213 RESID 15 (A): N 122.010 122.010 122.127 -0.117 RESID 15 (A): HA 4.349 4.349 3.780 0.569 RESID 15 (A): C 178.785 178.785 179.060 -0.275 RESID 15 (A): CA 55.252 55.252 55.024 0.228 RESID 15 (A): CB 18.000 18.000 18.530 -0.530 RESID 15 (A): H 8.034 8.034 7.663 0.371 RESID 16 (F): N 119.032 119.032 118.561 0.471 RESID 16 (F): HA 3.300 3.300 3.942 -0.642 RESID 16 (F): C 178.534 178.534 177.092 1.442 RESID 16 (F): CA 62.000 62.000 59.910 2.090 RESID 16 (F): CB 40.000 40.000 38.407 1.593 RESID 16 (F): H 8.633 8.633 8.320 0.313 RESID 17 (S): N 113.786 113.786 114.488 -0.702 RESID 17 (S): HA 4.100 4.100 3.187 0.913 RESID 17 (S): C 174.639 174.639 175.476 -0.837 RESID 17 (S): CA 61.500 61.500 61.127 0.373 RESID 17 (S): CB 63.500 63.500 62.939 0.561 RESID 17 (S): H 8.215 8.215 7.799 0.416 RESID 18 (L): N 120.113 120.113 119.621 0.492 RESID 18 (L): HA 3.880 3.880 3.802 0.078 RESID 18 (L): C 177.151 177.151 178.251 -1.100 RESID 18 (L): CA 56.500 56.500 57.187 -0.687 RESID 18 (L): CB 41.500 41.500 41.668 -0.168 RESID 18 (L): H 7.417 7.417 7.096 0.321 RESID 19 (F): N 112.070 112.070 117.680 -5.610 RESID 19 (F): HA 4.400 4.400 4.184 0.216 RESID 19 (F): C 175.699 175.699 176.843 -1.144 RESID 19 (F): CA 58.400 58.400 59.392 -0.992 RESID 19 (F): CB 41.900 41.900 38.875 3.025 RESID 19 (F): H 7.043 7.043 7.274 -0.231 RESID 20 (D): N 116.223 116.223 119.302 -3.079 RESID 20 (D): HA 4.600 4.600 4.579 0.021 RESID 20 (D): C 177.625 177.625 177.293 0.332 RESID 20 (D): CA 52.322 52.322 54.755 -2.433 RESID 20 (D): CB 39.430 39.430 39.741 -0.311 RESID 20 (D): H 7.484 7.484 7.847 -0.363 RESID 21 (K): N 124.544 124.544 123.330 1.214 RESID 21 (K): HA 4.000 4.000 3.934 0.066 RESID 21 (K): C 178.513 178.513 177.614 0.899 RESID 21 (K): CA 57.700 57.700 58.367 -0.667 RESID 21 (K): CB 34.200 34.200 32.263 1.937 RESID 21 (K): H 7.601 7.601 8.380 -0.779 RESID 22 (D): N 114.320 114.320 114.763 -0.443 RESID 22 (D): HA 4.634 4.634 4.476 0.158 RESID 22 (D): C 178.039 178.039 177.630 0.409 RESID 22 (D): CA 52.908 52.908 54.268 -1.360 RESID 22 (D): CB 40.016 40.016 40.001 0.015 RESID 22 (D): H 8.241 8.241 8.195 0.046 RESID 23 (G): N 109.478 109.478 108.461 1.017 RESID 23 (G): C 175.427 175.427 175.221 0.206 RESID 23 (G): CA 47.048 47.048 45.967 1.081 RESID 23 (G): H 7.680 7.680 8.144 -0.464 RESID 24 (D): N 121.007 121.007 119.406 1.601 RESID 24 (D): HA 4.500 4.500 4.584 -0.084 RESID 24 (D): C 177.660 177.660 177.281 0.379 RESID 24 (D): CA 54.080 54.080 53.512 0.568 RESID 24 (D): CB 40.602 40.602 41.155 -0.553 RESID 24 (D): H 8.523 8.523 9.138 -0.615 RESID 25 (G): N 112.961 112.961 109.934 3.027 RESID 25 (G): C 174.198 174.198 174.125 0.073 RESID 25 (G): CA 45.290 45.290 45.545 -0.255 RESID 25 (G): H 10.539 10.539 9.047 1.492 RESID 26 (T): N 112.593 112.593 111.604 0.989 RESID 26 (T): HA 5.560 5.560 5.083 0.477 RESID 26 (T): C 173.991 173.991 173.002 0.989 RESID 26 (T): CA 59.500 59.500 60.106 -0.606 RESID 26 (T): CB 73.299 73.299 72.451 0.848 RESID 26 (T): H 8.304 8.304 8.630 -0.326 RESID 27 (I): N 126.868 126.868 120.773 6.095 RESID 27 (I): HA 4.750 4.750 4.602 0.148 RESID 27 (I): C 176.338 176.338 175.136 1.202 RESID 27 (I): CA 61.112 61.112 60.447 0.665 RESID 27 (I): CB 40.000 40.000 40.352 -0.352 RESID 27 (I): H 9.988 9.988 8.327 1.661 RESID 28 (T): N 116.237 116.237 119.024 -2.787 RESID 28 (T): HA 4.850 4.850 4.973 -0.123 RESID 28 (T): C 176.422 176.422 175.846 0.576 RESID 28 (T): CA 59.000 59.000 58.720 0.280 RESID 28 (T): CB 72.713 72.713 70.545 2.168 RESID 28 (T): H 8.233 8.233 8.932 -0.699 RESID 29 (T): N 114.660 114.660 115.729 -1.069 RESID 29 (T): HA 3.800 3.800 4.021 -0.221 RESID 29 (T): C 177.772 177.772 176.453 1.319 RESID 29 (T): CA 66.767 66.767 67.033 -0.266 RESID 29 (T): CB 68.611 68.611 68.735 -0.124 RESID 29 (T): H 9.316 9.316 8.844 0.472 RESID 30 (K): N 121.300 121.300 121.193 0.107 RESID 30 (K): HA 4.128 4.128 4.020 0.108 RESID 30 (K): C 180.194 180.194 178.843 1.351 RESID 30 (K): CA 59.354 59.354 60.146 -0.792 RESID 30 (K): CB 32.164 32.164 32.118 0.046 RESID 30 (K): H 7.900 7.900 8.491 -0.591 RESID 31 (E): N 122.184 122.184 119.792 2.392 RESID 31 (E): HA 4.000 4.000 4.016 -0.016 RESID 31 (E): C 178.964 178.964 179.102 -0.138 RESID 31 (E): CA 59.940 59.940 59.458 0.482 RESID 31 (E): CB 29.820 29.820 29.326 0.494 RESID 31 (E): H 7.900 7.900 8.233 -0.333 RESID 32 (L): N 120.000 120.000 120.727 -0.727 RESID 32 (L): HA 4.150 4.150 4.170 -0.020 RESID 32 (L): C 179.190 179.190 178.451 0.739 RESID 32 (L): CA 58.182 58.182 57.982 0.200 RESID 32 (L): CB 42.360 42.360 41.625 0.735 RESID 32 (L): H 8.600 8.600 8.099 0.501 RESID 33 (G): N 105.412 105.412 106.321 -0.909 RESID 33 (G): C 175.371 175.371 175.887 -0.516 RESID 33 (G): CA 48.806 48.806 47.886 0.920 RESID 33 (G): H 8.730 8.730 8.826 -0.096 RESID 34 (T): N 118.762 118.762 119.388 -0.626 RESID 34 (T): HA 3.950 3.950 3.992 -0.042 RESID 34 (T): C 177.681 177.681 176.630 1.051 RESID 34 (T): CA 66.767 66.767 67.624 -0.857 RESID 34 (T): CB 69.197 69.197 68.496 0.701 RESID 34 (T): H 8.104 8.104 8.239 -0.135 RESID 35 (V): N 122.943 122.943 121.798 1.145 RESID 35 (V): HA 3.670 3.670 3.707 -0.037 RESID 35 (V): C 179.691 179.691 177.974 1.717 RESID 35 (V): CA 66.567 66.567 66.802 -0.235 RESID 35 (V): CB 31.833 31.833 31.539 0.294 RESID 35 (V): H 8.230 8.230 7.533 0.697 RESID 36 (M): N 118.074 118.074 118.297 -0.223 RESID 36 (M): HA 4.124 4.124 4.078 0.046 RESID 36 (M): C 179.518 179.518 178.362 1.156 RESID 36 (M): CA 58.400 58.400 59.680 -1.280 RESID 36 (M): CB 31.233 31.233 32.433 -1.200 RESID 36 (M): H 8.746 8.746 8.513 0.233 RESID 37 (R): N 118.931 118.931 120.781 -1.850 RESID 37 (R): HA 4.850 4.850 4.187 0.663 RESID 37 (R): C 181.608 181.608 179.456 2.152 RESID 37 (R): CA 59.354 59.354 59.464 -0.110 RESID 37 (R): CB 29.820 29.820 30.447 -0.627 RESID 37 (R): H 8.559 8.559 8.775 -0.216 RESID 38 (S): N 119.164 119.164 117.170 1.994 RESID 38 (S): HA 4.445 4.445 4.203 0.242 RESID 38 (S): C 175.212 175.212 175.924 -0.712 RESID 38 (S): CA 61.698 61.698 61.821 -0.123 RESID 38 (S): CB 62.733 62.733 62.731 0.002 RESID 38 (S): H 8.075 8.075 8.619 -0.544 RESID 39 (L): N 120.667 120.667 118.701 1.966 RESID 39 (L): HA 4.230 4.230 4.430 -0.200 RESID 39 (L): C 177.740 177.740 177.537 0.203 RESID 39 (L): CA 54.303 54.303 55.151 -0.848 RESID 39 (L): CB 41.774 41.774 42.612 -0.838 RESID 39 (L): H 7.419 7.419 7.516 -0.097 RESID 40 (G): N 107.175 107.175 106.839 0.336 RESID 40 (G): C 174.723 174.723 173.675 1.048 RESID 40 (G): CA 45.500 45.500 44.725 0.775 RESID 40 (G): H 7.900 7.900 8.037 -0.137 RESID 41 (Q): N 117.918 117.918 119.478 -1.560 RESID 41 (Q): HA 4.130 4.130 4.472 -0.342 RESID 41 (Q): C 174.428 174.428 175.163 -0.735 RESID 41 (Q): CA 55.000 55.000 54.321 0.680 RESID 41 (Q): CB 29.820 29.820 31.247 -1.427 RESID 41 (Q): H 7.746 7.746 8.348 -0.602 RESID 42 (N): N 119.000 119.000 120.166 -1.166 RESID 42 (N): HA 4.600 4.600 4.552 0.048 RESID 42 (N): H 8.250 8.250 8.694 -0.444 RESID 43 (P): HA 5.200 5.200 4.375 0.825 RESID 43 (P): C 177.909 177.909 177.047 0.862 RESID 43 (P): CA 62.284 62.284 63.547 -1.263 RESID 43 (P): CB 31.733 31.733 32.120 -0.387 RESID 44 (T): N 113.390 113.390 113.752 -0.362 RESID 44 (T): HA 4.450 4.450 4.229 0.221 RESID 44 (T): C 175.483 175.483 176.016 -0.533 RESID 44 (T): CA 60.526 60.526 61.517 -0.991 RESID 44 (T): CB 71.541 71.541 69.926 1.615 RESID 44 (T): H 8.982 8.982 7.524 1.458 RESID 45 (E): N 120.632 120.632 129.233 -8.601 RESID 45 (E): HA 3.950 3.950 4.062 -0.112 RESID 45 (E): C 179.348 179.348 178.176 1.172 RESID 45 (E): CA 59.000 59.000 59.327 -0.327 RESID 45 (E): CB 29.733 29.733 29.580 0.153 RESID 45 (E): H 8.854 8.854 8.932 -0.078 RESID 46 (T): N 121.035 121.035 122.500 -1.465 RESID 46 (T): HA 4.121 4.121 4.267 -0.146 RESID 46 (T): C 175.463 175.463 177.293 -1.830 RESID 46 (T): CA 62.324 62.324 65.073 -2.749 RESID 46 (T): CB 70.088 70.088 67.943 2.145 RESID 46 (T): H 8.295 8.295 8.396 -0.101 RESID 47 (G): N 111.232 111.232 106.742 4.490 RESID 47 (G): HA 3.937 3.937 3.960 -0.023 RESID 47 (G): C 174.998 174.998 177.342 -2.344 RESID 47 (G): CA 45.921 45.921 47.817 -1.896 RESID 47 (G): CB 29.820 29.820 29.523 0.297 RESID 47 (G): H 8.720 8.720 7.511 1.209 RESID 48 (A): N 124.417 124.417 121.954 2.463 RESID 48 (A): HA 4.282 4.282 3.966 0.316 RESID 48 (A): C 177.866 177.866 179.830 -1.964 RESID 48 (A): CA 53.825 53.825 55.574 -1.749 RESID 48 (A): CB 19.387 19.387 18.473 0.914 RESID 48 (A): H 8.365 8.365 7.527 0.838 RESID 49 (A): N 122.129 122.129 119.895 2.234 RESID 49 (A): HA 4.246 4.246 3.873 0.373 RESID 49 (A): C 178.647 178.647 179.931 -1.284 RESID 49 (A): CA 53.171 53.171 55.385 -2.214 RESID 49 (A): CB 16.149 16.149 18.561 -2.412 RESID 49 (A): H 8.318 8.318 8.602 -0.284 RESID 50 (L): N 120.817 120.817 121.219 -0.402 RESID 50 (L): HA 4.125 4.125 4.162 -0.037 RESID 50 (L): C 177.367 177.367 178.660 -1.293 RESID 50 (L): CA 55.726 55.726 57.573 -1.847 RESID 50 (L): CB 42.100 42.100 42.381 -0.281 RESID 50 (L): H 8.126 8.126 7.757 0.369 RESID 51 (S): N 116.273 116.273 116.006 0.267 RESID 51 (S): HA 4.057 4.057 4.087 -0.029 RESID 51 (S): C 175.939 175.939 177.223 -1.284 RESID 51 (S): CA 61.429 61.429 62.560 -1.131 RESID 51 (S): CB 28.648 28.648 32.887 -4.239 RESID 51 (S): H 7.917 7.917 8.065 -0.148 RESID 52 (W): N 123.132 123.132 117.849 5.283 RESID 52 (W): HA 4.597 4.597 4.196 0.401 RESID 52 (W): C 178.377 178.377 177.688 0.689 RESID 52 (W): CA 61.665 61.665 60.566 1.099 RESID 52 (W): CB 29.388 29.388 29.317 0.071 RESID 52 (W): H 8.732 8.732 8.556 0.176 RESID 53 (Q): N 117.115 117.115 117.723 -0.608 RESID 53 (Q): HA 3.969 3.969 4.100 -0.131 RESID 53 (Q): C 177.779 177.779 178.126 -0.347 RESID 53 (Q): CA 59.332 59.332 58.259 1.073 RESID 53 (Q): CB 28.150 28.150 29.011 -0.861 RESID 53 (Q): H 8.480 8.480 7.723 0.757 RESID 54 (A): N 120.557 120.557 122.992 -2.435 RESID 54 (A): HA 4.268 4.268 4.120 0.148 RESID 54 (A): C 181.023 181.023 179.053 1.970 RESID 54 (A): CA 54.640 54.640 54.299 0.341 RESID 54 (A): CB 18.609 18.609 19.279 -0.670 RESID 54 (A): H 8.003 8.003 7.864 0.139 RESID 55 (A): N 122.442 122.442 116.790 5.652 RESID 55 (A): HA 4.117 4.117 4.528 -0.411 RESID 55 (A): C 179.069 179.069 177.020 2.049 RESID 55 (A): CA 55.478 55.478 50.520 4.958 RESID 55 (A): CB 18.235 18.235 18.514 -0.279 RESID 55 (A): H 8.283 8.283 7.612 0.671 RESID 56 (I): N 119.035 119.035 121.793 -2.758 RESID 56 (I): HA 3.811 3.811 4.118 -0.307 RESID 56 (I): C 177.968 177.968 175.691 2.277 RESID 56 (I): CA 65.950 65.950 61.766 4.184 RESID 56 (I): CB 38.315 38.315 39.244 -0.929 RESID 56 (I): H 8.682 8.682 7.314 1.368 RESID 57 (D): N 119.160 119.160 118.440 0.720 RESID 57 (D): HA 4.400 4.400 4.618 -0.218 RESID 57 (D): C 179.117 179.117 175.617 3.500 RESID 57 (D): CA 53.690 53.690 54.399 -0.709 RESID 57 (D): CB 40.640 40.640 40.835 -0.195 RESID 57 (D): H 8.393 8.393 8.382 0.011 RESID 58 (A): N 122.077 122.077 123.439 -1.362 RESID 58 (A): HA 4.500 4.500 4.277 0.223 RESID 58 (A): C 180.605 180.605 178.617 1.988 RESID 58 (A): CA 54.968 54.968 51.856 3.112 RESID 58 (A): CB 18.534 18.534 19.295 -0.761 RESID 58 (A): H 8.153 8.153 8.263 -0.110 RESID 59 (A): N 123.120 123.120 120.581 2.539 RESID 59 (A): HA 4.046 4.046 3.878 0.168 RESID 59 (A): C 180.385 180.385 177.833 2.552 RESID 59 (A): CA 54.929 54.929 52.210 2.719 RESID 59 (A): H 8.807 8.807 8.210 0.597 RESID 60 (R): N 119.705 119.705 122.487 -2.782 RESID 60 (R): HA 3.988 3.988 4.182 -0.194 RESID 60 (R): C 179.348 179.348 177.278 2.070 RESID 60 (R): CA 59.608 59.608 56.629 2.979 RESID 60 (R): CB 30.295 30.295 30.691 -0.396 RESID 60 (R): H 8.674 8.674 8.340 0.334 RESID 61 (Q): N 119.132 119.132 119.976 -0.844 RESID 61 (Q): HA 4.096 4.096 4.023 0.073 RESID 61 (Q): C 177.615 177.615 174.261 3.354 RESID 61 (Q): CA 58.230 58.230 56.536 1.694 RESID 61 (Q): H 8.053 8.053 9.206 -1.153 RESID 62 (A): N 120.910 120.910 118.557 2.353 RESID 62 (A): HA 4.177 4.177 5.221 -1.044 RESID 62 (A): C 179.311 179.311 176.738 2.573 RESID 62 (A): CA 53.947 53.947 49.287 4.660 RESID 62 (A): CB 18.536 18.536 22.612 -4.076 RESID 62 (A): H 7.920 7.920 7.078 0.842 RESID 63 (K): N 117.863 117.863 123.055 -5.192 RESID 63 (K): HA 4.156 4.156 4.949 -0.793 RESID 63 (K): C 178.324 178.324 176.181 2.143 RESID 63 (K): CA 57.887 57.887 53.465 4.422 RESID 63 (K): CB 31.780 31.780 32.115 -0.335 RESID 63 (K): H 7.680 7.680 8.661 -0.981 RESID 64 (L): N 119.697 119.697 128.978 -9.281 RESID 64 (L): HA 4.193 4.193 4.740 -0.547 RESID 64 (L): C 178.459 178.459 178.355 0.104 RESID 64 (L): CA 56.443 56.443 54.121 2.322 RESID 64 (L): CB 42.161 42.161 43.496 -1.335 RESID 64 (L): H 7.895 7.895 8.124 -0.229 RESID 65 (M): N 117.184 117.184 119.837 -2.653 RESID 65 (M): HA 4.472 4.472 4.326 0.146 RESID 65 (M): C 177.053 177.053 175.910 1.143 RESID 65 (M): CA 55.889 55.889 60.874 -4.985 RESID 65 (M): CB 33.010 33.010 30.033 2.977 RESID 65 (M): H 7.958 7.958 9.279 -1.321 RESID 66 (G): HA 3.850 3.850 3.958 -0.108 RESID 66 (G): C 174.137 174.137 176.161 -2.024 RESID 66 (G): CA 45.590 45.590 48.065 -2.475 RESID 66 (G): CB 30.833 30.833 31.042 -0.209 RESID 67 (S): N 115.622 115.622 114.074 1.548 RESID 67 (S): HA 4.472 4.472 4.033 0.439 RESID 67 (S): C 173.300 173.300 176.604 -3.304 RESID 67 (S): CA 58.182 58.182 61.670 -3.488 RESID 67 (S): CB 64.389 64.389 62.586 1.804 RESID 67 (S): H 8.127 8.127 8.384 -0.257 RESID 68 (A): N 131.351 131.351 123.123 8.228 RESID 68 (A): HA 4.200 4.200 3.925 0.275 RESID 68 (A): C 176.792 176.792 177.430 -0.638 RESID 68 (A): CA 54.116 54.116 55.150 -1.034 RESID 68 (A): CB 20.248 20.248 19.352 0.896 RESID 68 (A): H 7.984 7.984 7.629 0.355 RESID 69 (L): N 119.986 119.986 119.230 0.756 RESID 69 (L): HA 3.350 3.350 3.773 -0.423 RESID 69 (L): C 178.468 178.468 178.380 0.088 RESID 69 (L): CA 57.919 57.919 57.844 0.075 RESID 69 (L): CB 41.000 41.000 40.676 0.324 RESID 69 (L): H 9.062 9.062 7.322 1.740 RESID 70 (T): N 114.834 114.834 114.822 0.012 RESID 70 (T): HA 4.100 4.100 4.073 0.027 RESID 70 (T): C 176.391 176.391 176.819 -0.428 RESID 70 (T): CA 61.833 61.833 65.867 -4.034 RESID 70 (T): CB 68.267 68.267 69.211 -0.944 RESID 70 (T): H 7.710 7.710 7.945 -0.235 RESID 71 (M): N 120.233 120.233 121.709 -1.476 RESID 71 (M): HA 3.850 3.850 3.996 -0.146 RESID 71 (M): C 178.145 178.145 177.949 0.196 RESID 71 (M): CA 58.768 58.768 58.524 0.244 RESID 71 (M): CB 31.233 31.233 32.170 -0.938 RESID 71 (M): H 7.034 7.034 8.196 -1.162 RESID 72 (M): N 118.621 118.621 116.112 2.509 RESID 72 (M): HA 3.800 3.800 4.352 -0.552 RESID 72 (M): C 178.930 178.930 176.839 2.091 RESID 72 (M): CA 56.500 56.500 56.827 -0.327 RESID 72 (M): CB 32.733 32.733 32.380 0.353 RESID 72 (M): H 7.839 7.839 7.480 0.359 RESID 73 (A): N 120.567 120.567 121.593 -1.026 RESID 73 (A): HA 4.135 4.135 4.450 -0.315 RESID 73 (A): C 179.332 179.332 177.628 1.704 RESID 73 (A): CA 54.080 54.080 51.827 2.253 RESID 73 (A): CB 18.453 18.453 17.888 0.565 RESID 73 (A): H 8.240 8.240 8.145 0.095 RESID 74 (R): N 116.784 116.784 118.371 -1.587 RESID 74 (R): HA 4.137 4.137 4.311 -0.174 RESID 74 (R): C 177.511 177.511 177.413 0.098 RESID 74 (R): CA 57.596 57.596 56.283 1.313 RESID 74 (R): CB 30.406 30.406 29.904 0.502 RESID 74 (R): H 7.382 7.382 8.141 -0.759 RESID 75 (K): N 118.548 118.548 120.799 -2.251 RESID 75 (K): HA 4.306 4.306 4.042 0.264 RESID 75 (K): C 176.937 176.937 176.756 0.181 RESID 75 (K): CA 55.000 55.000 57.682 -2.682 RESID 75 (K): CB 32.750 32.750 32.611 0.139 RESID 75 (K): H 7.732 7.732 7.891 -0.159 RESID 76 (M): N 120.367 120.367 117.417 2.950 RESID 76 (M): HA 4.443 4.443 4.245 0.198 RESID 76 (M): C 175.539 175.539 175.805 -0.266 RESID 76 (M): CA 55.500 55.500 55.529 -0.029 RESID 76 (M): CB 32.733 32.733 31.683 1.050 RESID 76 (M): H 7.863 7.863 8.230 -0.367 N HA C CA CB H RESID 3 (Q): 0.692 -0.251 0.683 -2.517 -0.594 0.333 RESID 4 (L): -0.279 -0.356 1.771 0.532 0.744 -0.194 RESID 5 (T): 2.802 0.158 1.709 -0.780 0.954 0.871 RESID 6 (E): -0.910 0.028 1.873 -0.273 -0.443 0.151 RESID 7 (E): 1.579 0.256 0.670 0.355 0.239 0.346 RESID 8 (Q): 3.044 -0.272 -0.582 -0.802 1.075 -0.598 RESID 9 (I): 2.191 -0.277 0.034 1.442 0.573 0.509 RESID 10 (A): -1.666 0.214 1.717 0.031 -0.361 0.122 RESID 11 (E): -0.003 0.102 1.777 0.006 -0.383 -0.693 RESID 12 (F): 0.634 0.718 1.946 -1.736 -1.631 -0.022 RESID 13 (K): 3.511 1.135 1.094 0.840 0.220 1.853 RESID 14 (E): 2.413 0.253 1.098 0.171 0.404 0.213 RESID 15 (A): -0.117 0.569 -0.275 0.228 -0.530 0.371 RESID 16 (F): 0.471 -0.642 1.442 2.090 1.593 0.313 RESID 17 (S): -0.702 0.913 -0.837 0.373 0.561 0.416 RESID 18 (L): 0.492 0.078 -1.100 -0.687 -0.168 0.321 RESID 19 (F): -5.610 0.216 -1.144 -0.992 3.025 -0.231 RESID 20 (D): -3.079 0.021 0.332 -2.433 -0.311 -0.363 RESID 21 (K): 1.214 0.066 0.899 -0.667 1.937 -0.779 RESID 22 (D): -0.443 0.158 0.409 -1.360 0.015 0.046 RESID 23 (G): 1.017 ----- 0.206 1.081 ----- -0.464 RESID 24 (D): 1.601 -0.084 0.379 0.568 -0.553 -0.615 RESID 25 (G): 3.027 ----- 0.073 -0.255 ----- 1.492 RESID 26 (T): 0.989 0.477 0.989 -0.606 0.848 -0.326 RESID 27 (I): 6.095 0.148 1.202 0.665 -0.352 1.661 RESID 28 (T): -2.787 -0.123 0.576 0.280 2.168 -0.699 RESID 29 (T): -1.069 -0.221 1.319 -0.266 -0.124 0.472 RESID 30 (K): 0.107 0.108 1.351 -0.792 0.046 -0.591 RESID 31 (E): 2.392 -0.016 -0.138 0.482 0.494 -0.333 RESID 32 (L): -0.727 -0.020 0.739 0.200 0.735 0.501 RESID 33 (G): -0.909 ----- -0.516 0.920 ----- -0.096 RESID 34 (T): -0.626 -0.042 1.051 -0.857 0.701 -0.135 RESID 35 (V): 1.145 -0.037 1.717 -0.235 0.294 0.697 RESID 36 (M): -0.223 0.046 1.156 -1.280 -1.200 0.233 RESID 37 (R): -1.850 0.663 2.152 -0.110 -0.627 -0.216 RESID 38 (S): 1.994 0.242 -0.712 -0.123 0.002 -0.544 RESID 39 (L): 1.966 -0.200 0.203 -0.848 -0.838 -0.097 RESID 40 (G): 0.336 ----- 1.048 0.775 ----- -0.137 RESID 41 (Q): -1.560 -0.342 -0.735 0.680 -1.427 -0.602 RESID 42 (N): -1.166 0.048 ----- ----- ----- -0.444 RESID 43 (P): ----- 0.825 0.862 -1.263 -0.387 ----- RESID 44 (T): -0.362 0.221 -0.533 -0.991 1.615 1.458 RESID 45 (E): -8.601 -0.112 1.172 -0.327 0.153 -0.078 RESID 46 (T): -1.465 -0.146 -1.830 -2.749 2.145 -0.101 RESID 47 (G): 4.490 -0.023 -2.344 -1.896 0.297 1.209 RESID 48 (A): 2.463 0.316 -1.964 -1.749 0.914 0.838 RESID 49 (A): 2.234 0.373 -1.284 -2.214 -2.412 -0.284 RESID 50 (L): -0.402 -0.037 -1.293 -1.847 -0.281 0.369 RESID 51 (S): 0.267 -0.029 -1.284 -1.131 -4.239 -0.148 RESID 52 (W): 5.283 0.401 0.689 1.099 0.071 0.176 RESID 53 (Q): -0.608 -0.131 -0.347 1.073 -0.861 0.757 RESID 54 (A): -2.435 0.148 1.970 0.341 -0.670 0.139 RESID 55 (A): 5.652 -0.411 2.049 4.958 -0.279 0.671 RESID 56 (I): -2.758 -0.307 2.277 4.184 -0.929 1.368 RESID 57 (D): 0.720 -0.218 3.500 -0.709 -0.195 0.011 RESID 58 (A): -1.362 0.223 1.988 3.112 -0.761 -0.110 RESID 59 (A): 2.539 0.168 2.552 2.719 ----- 0.597 RESID 60 (R): -2.782 -0.194 2.070 2.979 -0.396 0.334 RESID 61 (Q): -0.844 0.073 3.354 1.694 ----- -1.153 RESID 62 (A): 2.353 -1.044 2.573 4.660 -4.076 0.842 RESID 63 (K): -5.192 -0.793 2.143 4.422 -0.335 -0.981 RESID 64 (L): -9.281 -0.547 0.104 2.322 -1.335 -0.229 RESID 65 (M): -2.653 0.146 1.143 -4.985 2.977 -1.321 RESID 66 (G): ----- -0.108 -2.024 -2.475 -0.209 ----- RESID 67 (S): 1.548 0.439 -3.304 -3.488 1.804 -0.257 RESID 68 (A): 8.228 0.275 -0.638 -1.034 0.896 0.355 RESID 69 (L): 0.756 -0.423 0.088 0.075 0.324 1.740 RESID 70 (T): 0.012 0.027 -0.428 -4.034 -0.944 -0.235 RESID 71 (M): -1.476 -0.146 0.196 0.244 -0.938 -1.162 RESID 72 (M): 2.509 -0.552 2.091 -0.327 0.353 0.359 RESID 73 (A): -1.026 -0.315 1.704 2.253 0.565 0.095 RESID 74 (R): -1.587 -0.174 0.098 1.313 0.502 -0.759 RESID 75 (K): -2.251 0.264 0.181 -2.682 0.139 -0.159 RESID 76 (M): 2.950 0.198 -0.266 -0.029 1.050 -0.367 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 93 Average Difference: 0.008 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 104 Average Difference: -0.065 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.369 ppm Count: 96 Average Difference: -0.515 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 97 Average Difference: -0.013 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 86 Average Difference: -0.018 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 93 Average Difference: -0.095 +/- 0.652 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.667 -0.051 RESID 2 (D): C 175.975 175.975 176.265 -0.290 RESID 2 (D): CA 54.666 54.666 54.392 0.273 RESID 2 (D): CB 41.188 41.188 41.085 0.103 RESID 3 (Q): N 119.995 119.995 119.008 0.987 RESID 3 (Q): HA 4.383 4.383 4.346 0.037 RESID 3 (Q): C 175.927 175.927 176.005 -0.078 RESID 3 (Q): CA 52.653 52.653 55.235 -2.582 RESID 3 (Q): CB 29.234 29.234 29.736 -0.502 RESID 3 (Q): H 8.414 8.414 7.585 0.829 RESID 4 (L): N 123.586 123.586 122.435 1.151 RESID 4 (L): HA 4.670 4.670 4.261 0.409 RESID 4 (L): C 177.983 177.983 176.930 1.053 RESID 4 (L): CA 54.666 54.666 56.196 -1.530 RESID 4 (L): CB 43.532 43.532 42.742 0.790 RESID 4 (L): H 8.352 8.352 8.399 -0.047 RESID 5 (T): N 113.292 113.292 112.622 0.670 RESID 5 (T): HA 4.470 4.470 4.322 0.148 RESID 5 (T): C 175.729 175.729 174.386 1.343 RESID 5 (T): CA 60.526 60.526 61.715 -1.189 RESID 5 (T): CB 71.541 71.541 69.856 1.685 RESID 5 (T): H 8.735 8.735 7.935 0.800 RESID 6 (E): N 120.507 120.507 121.872 -1.365 RESID 6 (E): HA 3.991 3.991 4.072 -0.081 RESID 6 (E): C 179.816 179.816 177.661 2.155 RESID 6 (E): CA 59.940 59.940 60.176 -0.236 RESID 6 (E): CB 29.234 29.234 29.739 -0.505 RESID 6 (E): H 9.060 9.060 8.779 0.281 RESID 7 (E): N 120.000 120.000 119.522 0.478 RESID 7 (E): HA 4.085 4.085 3.859 0.226 RESID 7 (E): C 179.588 179.588 178.739 0.849 RESID 7 (E): CA 59.940 59.940 60.104 -0.164 RESID 7 (E): CB 28.833 28.833 29.382 -0.549 RESID 7 (E): H 8.770 8.770 8.322 0.448 RESID 8 (Q): N 120.798 120.798 118.184 2.614 RESID 8 (Q): HA 3.830 3.830 4.108 -0.278 RESID 8 (Q): C 178.179 178.179 178.375 -0.196 RESID 8 (Q): CA 58.320 58.320 58.847 -0.527 RESID 8 (Q): CB 29.233 29.233 27.971 1.262 RESID 8 (Q): H 7.755 7.755 8.450 -0.695 RESID 9 (I): N 119.028 119.028 116.613 2.415 RESID 9 (I): HA 3.600 3.600 3.941 -0.341 RESID 9 (I): C 178.147 178.147 177.850 0.297 RESID 9 (I): CA 66.620 66.620 64.871 1.749 RESID 9 (I): CB 37.652 37.652 37.368 0.284 RESID 9 (I): H 8.253 8.253 7.441 0.812 RESID 10 (A): N 120.587 120.587 122.779 -2.192 RESID 10 (A): HA 4.140 4.140 3.865 0.275 RESID 10 (A): C 181.279 181.279 179.399 1.880 RESID 10 (A): CA 55.252 55.252 55.208 0.044 RESID 10 (A): CB 17.500 17.500 17.878 -0.378 RESID 10 (A): H 8.051 8.051 7.962 0.089 RESID 11 (E): N 120.436 120.436 120.002 0.434 RESID 11 (E): HA 4.195 4.195 4.004 0.191 RESID 11 (E): C 180.542 180.542 178.482 2.060 RESID 11 (E): CA 59.354 59.354 59.419 -0.065 RESID 11 (E): CB 29.234 29.234 29.500 -0.266 RESID 11 (E): H 7.795 7.795 8.609 -0.814 RESID 12 (F): N 120.654 120.654 119.687 0.967 RESID 12 (F): HA 5.050 5.050 4.396 0.654 RESID 12 (F): C 179.155 179.155 177.197 1.958 RESID 12 (F): CA 58.760 58.760 60.342 -1.582 RESID 12 (F): CB 37.000 37.000 38.867 -1.867 RESID 12 (F): H 8.541 8.541 8.226 0.315 RESID 13 (K): N 123.600 123.600 120.099 3.501 RESID 13 (K): HA 3.993 3.993 2.847 1.146 RESID 13 (K): C 179.523 179.523 178.509 1.014 RESID 13 (K): CA 59.940 59.940 59.384 0.556 RESID 13 (K): CB 31.733 31.733 31.740 -0.007 RESID 13 (K): H 9.279 9.279 7.220 2.059 RESID 14 (E): N 121.150 121.150 118.321 2.829 RESID 14 (E): HA 4.121 4.121 3.885 0.236 RESID 14 (E): C 179.859 179.859 178.788 1.071 RESID 14 (E): CA 59.354 59.354 59.077 0.277 RESID 14 (E): CB 29.733 29.733 29.115 0.618 RESID 14 (E): H 8.036 8.036 8.039 -0.003 RESID 15 (A): N 122.010 122.010 121.851 0.159 RESID 15 (A): HA 4.349 4.349 3.872 0.477 RESID 15 (A): C 178.785 178.785 179.472 -0.687 RESID 15 (A): CA 55.252 55.252 54.874 0.378 RESID 15 (A): CB 18.000 18.000 18.352 -0.352 RESID 15 (A): H 8.034 8.034 7.848 0.186 RESID 16 (F): N 119.032 119.032 119.161 -0.129 RESID 16 (F): HA 3.300 3.300 3.833 -0.533 RESID 16 (F): C 178.534 178.534 177.064 1.470 RESID 16 (F): CA 62.000 62.000 59.829 2.171 RESID 16 (F): CB 40.000 40.000 38.357 1.643 RESID 16 (F): H 8.633 8.633 8.481 0.152 RESID 17 (S): N 113.786 113.786 114.716 -0.930 RESID 17 (S): HA 4.100 4.100 3.141 0.959 RESID 17 (S): C 174.639 174.639 176.069 -1.430 RESID 17 (S): CA 61.500 61.500 60.910 0.590 RESID 17 (S): CB 63.500 63.500 62.685 0.815 RESID 17 (S): H 8.215 8.215 7.790 0.425 RESID 18 (L): N 120.113 120.113 119.250 0.863 RESID 18 (L): HA 3.880 3.880 3.762 0.118 RESID 18 (L): C 177.151 177.151 178.791 -1.640 RESID 18 (L): CA 56.500 56.500 57.358 -0.858 RESID 18 (L): CB 41.500 41.500 41.658 -0.158 RESID 18 (L): H 7.417 7.417 7.206 0.211 RESID 19 (F): N 112.070 112.070 117.306 -5.236 RESID 19 (F): HA 4.400 4.400 4.203 0.197 RESID 19 (F): C 175.699 175.699 177.114 -1.415 RESID 19 (F): CA 58.400 58.400 59.510 -1.110 RESID 19 (F): CB 41.900 41.900 38.874 3.026 RESID 19 (F): H 7.043 7.043 7.269 -0.226 RESID 20 (D): N 116.223 116.223 118.862 -2.639 RESID 20 (D): HA 4.600 4.600 4.767 -0.167 RESID 20 (D): C 177.625 177.625 177.817 -0.192 RESID 20 (D): CA 52.322 52.322 53.912 -1.590 RESID 20 (D): CB 39.430 39.430 39.302 0.128 RESID 20 (D): H 7.484 7.484 7.964 -0.480 RESID 21 (K): N 124.544 124.544 123.766 0.778 RESID 21 (K): HA 4.000 4.000 3.954 0.046 RESID 21 (K): C 178.513 178.513 178.013 0.500 RESID 21 (K): CA 57.700 57.700 58.425 -0.725 RESID 21 (K): CB 34.200 34.200 31.979 2.221 RESID 21 (K): H 7.601 7.601 8.777 -1.176 RESID 22 (D): N 114.320 114.320 116.869 -2.549 RESID 22 (D): HA 4.634 4.634 4.479 0.155 RESID 22 (D): C 178.039 178.039 177.274 0.765 RESID 22 (D): CA 52.908 52.908 54.946 -2.038 RESID 22 (D): CB 40.016 40.016 40.556 -0.540 RESID 22 (D): H 8.241 8.241 8.535 -0.294 RESID 23 (G): N 109.478 109.478 108.291 1.187 RESID 23 (G): C 175.427 175.427 174.753 0.674 RESID 23 (G): CA 47.048 47.048 46.082 0.966 RESID 23 (G): H 7.680 7.680 7.964 -0.284 RESID 24 (D): N 121.007 121.007 120.109 0.898 RESID 24 (D): HA 4.500 4.500 4.575 -0.075 RESID 24 (D): C 177.660 177.660 177.749 -0.089 RESID 24 (D): CA 54.080 54.080 53.230 0.850 RESID 24 (D): CB 40.602 40.602 41.421 -0.819 RESID 24 (D): H 8.523 8.523 8.152 0.371 RESID 25 (G): N 112.961 112.961 109.196 3.765 RESID 25 (G): C 174.198 174.198 173.729 0.469 RESID 25 (G): CA 45.290 45.290 45.457 -0.167 RESID 25 (G): H 10.539 10.539 9.327 1.212 RESID 26 (T): N 112.593 112.593 110.898 1.695 RESID 26 (T): HA 5.560 5.560 5.359 0.201 RESID 26 (T): C 173.991 173.991 173.016 0.975 RESID 26 (T): CA 59.500 59.500 59.950 -0.450 RESID 26 (T): CB 73.299 73.299 72.671 0.629 RESID 26 (T): H 8.304 8.304 8.788 -0.484 RESID 27 (I): N 126.868 126.868 121.543 5.325 RESID 27 (I): HA 4.750 4.750 4.963 -0.213 RESID 27 (I): C 176.338 176.338 175.770 0.568 RESID 27 (I): CA 61.112 61.112 60.151 0.961 RESID 27 (I): CB 40.000 40.000 40.522 -0.522 RESID 27 (I): H 9.988 9.988 8.332 1.656 RESID 28 (T): N 116.237 116.237 122.178 -5.941 RESID 28 (T): HA 4.850 4.850 5.053 -0.203 RESID 28 (T): C 176.422 176.422 176.383 0.039 RESID 28 (T): CA 59.000 59.000 60.649 -1.649 RESID 28 (T): CB 72.713 72.713 71.744 0.969 RESID 28 (T): H 8.233 8.233 9.313 -1.080 RESID 29 (T): N 114.660 114.660 116.830 -2.170 RESID 29 (T): HA 3.800 3.800 3.944 -0.144 RESID 29 (T): C 177.772 177.772 176.245 1.527 RESID 29 (T): CA 66.767 66.767 66.495 0.272 RESID 29 (T): CB 68.611 68.611 68.487 0.124 RESID 29 (T): H 9.316 9.316 9.112 0.204 RESID 30 (K): N 121.300 121.300 122.394 -1.094 RESID 30 (K): HA 4.128 4.128 4.009 0.119 RESID 30 (K): C 180.194 180.194 179.027 1.167 RESID 30 (K): CA 59.354 59.354 60.133 -0.779 RESID 30 (K): CB 32.164 32.164 31.736 0.428 RESID 30 (K): H 7.900 7.900 8.455 -0.555 RESID 31 (E): N 122.184 122.184 119.996 2.188 RESID 31 (E): HA 4.000 4.000 4.036 -0.036 RESID 31 (E): C 178.964 178.964 179.047 -0.083 RESID 31 (E): CA 59.940 59.940 59.538 0.402 RESID 31 (E): CB 29.820 29.820 29.380 0.440 RESID 31 (E): H 7.900 7.900 8.167 -0.267 RESID 32 (L): N 120.000 120.000 120.010 -0.010 RESID 32 (L): HA 4.150 4.150 4.208 -0.058 RESID 32 (L): C 179.190 179.190 178.832 0.358 RESID 32 (L): CA 58.182 58.182 58.173 0.009 RESID 32 (L): CB 42.360 42.360 41.842 0.518 RESID 32 (L): H 8.600 8.600 8.312 0.288 RESID 33 (G): N 105.412 105.412 106.605 -1.193 RESID 33 (G): C 175.371 175.371 175.796 -0.425 RESID 33 (G): CA 48.806 48.806 47.799 1.007 RESID 33 (G): H 8.730 8.730 8.695 0.035 RESID 34 (T): N 118.762 118.762 119.323 -0.561 RESID 34 (T): HA 3.950 3.950 3.985 -0.035 RESID 34 (T): C 177.681 177.681 176.484 1.197 RESID 34 (T): CA 66.767 66.767 67.858 -1.091 RESID 34 (T): CB 69.197 69.197 68.564 0.633 RESID 34 (T): H 8.104 8.104 8.168 -0.064 RESID 35 (V): N 122.943 122.943 121.716 1.227 RESID 35 (V): HA 3.670 3.670 3.710 -0.040 RESID 35 (V): C 179.691 179.691 178.126 1.565 RESID 35 (V): CA 66.567 66.567 66.649 -0.082 RESID 35 (V): CB 31.833 31.833 31.346 0.486 RESID 35 (V): H 8.230 8.230 7.671 0.559 RESID 36 (M): N 118.074 118.074 117.590 0.484 RESID 36 (M): HA 4.124 4.124 4.218 -0.094 RESID 36 (M): C 179.518 179.518 178.605 0.913 RESID 36 (M): CA 58.400 58.400 57.774 0.626 RESID 36 (M): CB 31.233 31.233 31.384 -0.151 RESID 36 (M): H 8.746 8.746 8.465 0.281 RESID 37 (R): N 118.931 118.931 120.717 -1.786 RESID 37 (R): HA 4.850 4.850 4.125 0.725 RESID 37 (R): C 181.608 181.608 179.348 2.260 RESID 37 (R): CA 59.354 59.354 59.456 -0.102 RESID 37 (R): CB 29.820 29.820 30.302 -0.482 RESID 37 (R): H 8.559 8.559 8.557 0.002 RESID 38 (S): N 119.164 119.164 116.572 2.592 RESID 38 (S): HA 4.445 4.445 4.259 0.186 RESID 38 (S): C 175.212 175.212 175.681 -0.469 RESID 38 (S): CA 61.698 61.698 61.103 0.595 RESID 38 (S): CB 62.733 62.733 62.845 -0.112 RESID 38 (S): H 8.075 8.075 8.475 -0.400 RESID 39 (L): N 120.667 120.667 119.869 0.798 RESID 39 (L): HA 4.230 4.230 4.394 -0.164 RESID 39 (L): C 177.740 177.740 177.265 0.475 RESID 39 (L): CA 54.303 54.303 55.055 -0.752 RESID 39 (L): CB 41.774 41.774 42.287 -0.513 RESID 39 (L): H 7.419 7.419 7.229 0.190 RESID 40 (G): N 107.175 107.175 106.331 0.844 RESID 40 (G): C 174.723 174.723 174.266 0.457 RESID 40 (G): CA 45.500 45.500 44.561 0.939 RESID 40 (G): H 7.900 7.900 8.235 -0.335 RESID 41 (Q): N 117.918 117.918 120.361 -2.443 RESID 41 (Q): HA 4.130 4.130 4.323 -0.193 RESID 41 (Q): C 174.428 174.428 176.378 -1.950 RESID 41 (Q): CA 55.000 55.000 54.458 0.542 RESID 41 (Q): CB 29.820 29.820 28.878 0.942 RESID 41 (Q): H 7.746 7.746 7.705 0.041 RESID 42 (N): N 119.000 119.000 125.193 -6.193 RESID 42 (N): HA 4.600 4.600 4.568 0.032 RESID 42 (N): H 8.250 8.250 8.644 -0.394 RESID 43 (P): HA 5.200 5.200 4.308 0.892 RESID 43 (P): C 177.909 177.909 176.066 1.843 RESID 43 (P): CA 62.284 62.284 64.511 -2.227 RESID 43 (P): CB 31.733 31.733 31.586 0.147 RESID 44 (T): N 113.390 113.390 118.144 -4.754 RESID 44 (T): HA 4.450 4.450 4.429 0.021 RESID 44 (T): C 175.483 175.483 175.249 0.234 RESID 44 (T): CA 60.526 60.526 62.461 -1.935 RESID 44 (T): CB 71.541 71.541 68.946 2.595 RESID 44 (T): H 8.982 8.982 8.558 0.424 RESID 45 (E): N 120.632 120.632 122.330 -1.698 RESID 45 (E): HA 3.950 3.950 3.948 0.002 RESID 45 (E): C 179.348 179.348 177.286 2.062 RESID 45 (E): CA 59.000 59.000 59.167 -0.167 RESID 45 (E): CB 29.733 29.733 28.729 1.004 RESID 45 (E): H 8.854 8.854 8.834 0.020 RESID 46 (T): N 121.035 121.035 122.050 -1.015 RESID 46 (T): HA 4.121 4.121 4.539 -0.418 RESID 46 (T): C 175.463 175.463 176.894 -1.431 RESID 46 (T): CA 62.324 62.324 64.402 -2.078 RESID 46 (T): CB 70.088 70.088 68.244 1.844 RESID 46 (T): H 8.295 8.295 8.282 0.013 RESID 47 (G): N 111.232 111.232 108.829 2.403 RESID 47 (G): HA 3.937 3.937 4.080 -0.143 RESID 47 (G): C 174.998 174.998 177.325 -2.327 RESID 47 (G): CA 45.921 45.921 47.868 -1.947 RESID 47 (G): CB 29.820 29.820 29.426 0.394 RESID 47 (G): H 8.720 8.720 7.656 1.064 RESID 48 (A): N 124.417 124.417 121.324 3.093 RESID 48 (A): HA 4.282 4.282 4.008 0.274 RESID 48 (A): C 177.866 177.866 179.847 -1.981 RESID 48 (A): CA 53.825 53.825 55.133 -1.308 RESID 48 (A): CB 19.387 19.387 17.894 1.493 RESID 48 (A): H 8.365 8.365 7.673 0.692 RESID 49 (A): N 122.129 122.129 121.578 0.551 RESID 49 (A): HA 4.246 4.246 3.843 0.403 RESID 49 (A): C 178.647 178.647 180.185 -1.538 RESID 49 (A): CA 53.171 53.171 55.524 -2.353 RESID 49 (A): CB 16.149 16.149 18.538 -2.389 RESID 49 (A): H 8.318 8.318 7.805 0.513 RESID 50 (L): N 120.817 120.817 120.358 0.459 RESID 50 (L): HA 4.125 4.125 4.153 -0.028 RESID 50 (L): C 177.367 177.367 178.772 -1.405 RESID 50 (L): CA 55.726 55.726 57.884 -2.158 RESID 50 (L): CB 42.100 42.100 42.061 0.039 RESID 50 (L): H 8.126 8.126 7.952 0.174 RESID 51 (S): N 116.273 116.273 114.368 1.905 RESID 51 (S): HA 4.057 4.057 4.140 -0.083 RESID 51 (S): C 175.939 175.939 177.101 -1.162 RESID 51 (S): CA 61.429 61.429 60.966 0.463 RESID 51 (S): CB 28.648 28.648 32.357 -3.709 RESID 51 (S): H 7.917 7.917 7.291 0.626 RESID 52 (W): N 123.132 123.132 120.059 3.073 RESID 52 (W): HA 4.597 4.597 4.130 0.467 RESID 52 (W): C 178.377 178.377 177.708 0.669 RESID 52 (W): CA 61.665 61.665 61.157 0.508 RESID 52 (W): CB 29.388 29.388 29.193 0.195 RESID 52 (W): H 8.732 8.732 8.552 0.180 RESID 53 (Q): N 117.115 117.115 115.762 1.353 RESID 53 (Q): HA 3.969 3.969 4.023 -0.054 RESID 53 (Q): C 177.779 177.779 176.572 1.207 RESID 53 (Q): CA 59.332 59.332 58.339 0.994 RESID 53 (Q): CB 28.150 28.150 28.824 -0.674 RESID 53 (Q): H 8.480 8.480 7.783 0.697 RESID 54 (A): N 120.557 120.557 121.081 -0.524 RESID 54 (A): HA 4.268 4.268 4.270 -0.002 RESID 54 (A): C 181.023 181.023 179.515 1.508 RESID 54 (A): CA 54.640 54.640 53.891 0.749 RESID 54 (A): CB 18.609 18.609 19.865 -1.256 RESID 54 (A): H 8.003 8.003 7.428 0.575 RESID 55 (A): N 122.442 122.442 118.252 4.190 RESID 55 (A): HA 4.117 4.117 4.209 -0.092 RESID 55 (A): C 179.069 179.069 176.161 2.908 RESID 55 (A): CA 55.478 55.478 51.832 3.646 RESID 55 (A): CB 18.235 18.235 17.129 1.106 RESID 55 (A): H 8.283 8.283 7.722 0.561 RESID 56 (I): N 119.035 119.035 121.181 -2.146 RESID 56 (I): HA 3.811 3.811 4.227 -0.416 RESID 56 (I): C 177.968 177.968 176.084 1.884 RESID 56 (I): CA 65.950 65.950 60.609 5.341 RESID 56 (I): CB 38.315 38.315 38.944 -0.629 RESID 56 (I): H 8.682 8.682 7.447 1.235 RESID 57 (D): N 119.160 119.160 126.795 -7.635 RESID 57 (D): HA 4.400 4.400 4.406 -0.006 RESID 57 (D): C 179.117 179.117 177.100 2.017 RESID 57 (D): CA 53.690 53.690 56.348 -2.658 RESID 57 (D): CB 40.640 40.640 40.817 -0.177 RESID 57 (D): H 8.393 8.393 8.736 -0.343 RESID 58 (A): N 122.077 122.077 120.367 1.710 RESID 58 (A): HA 4.500 4.500 4.366 0.134 RESID 58 (A): C 180.605 180.605 177.999 2.606 RESID 58 (A): CA 54.968 54.968 51.282 3.686 RESID 58 (A): CB 18.534 18.534 19.407 -0.873 RESID 58 (A): H 8.153 8.153 8.256 -0.103 RESID 59 (A): N 123.120 123.120 121.215 1.905 RESID 59 (A): HA 4.046 4.046 3.893 0.153 RESID 59 (A): C 180.385 180.385 178.072 2.313 RESID 59 (A): CA 54.929 54.929 52.360 2.569 RESID 59 (A): H 8.807 8.807 7.800 1.007 RESID 60 (R): N 119.705 119.705 121.305 -1.600 RESID 60 (R): HA 3.988 3.988 4.204 -0.216 RESID 60 (R): C 179.348 179.348 177.216 2.132 RESID 60 (R): CA 59.608 59.608 56.695 2.913 RESID 60 (R): CB 30.295 30.295 30.797 -0.503 RESID 60 (R): H 8.674 8.674 8.191 0.483 RESID 61 (Q): N 119.132 119.132 119.657 -0.525 RESID 61 (Q): HA 4.096 4.096 3.998 0.098 RESID 61 (Q): C 177.615 177.615 174.367 3.248 RESID 61 (Q): CA 58.230 58.230 55.797 2.433 RESID 61 (Q): H 8.053 8.053 9.298 -1.245 RESID 62 (A): N 120.910 120.910 119.390 1.520 RESID 62 (A): HA 4.177 4.177 5.386 -1.209 RESID 62 (A): C 179.311 179.311 175.702 3.609 RESID 62 (A): CA 53.947 53.947 49.785 4.162 RESID 62 (A): CB 18.536 18.536 22.119 -3.583 RESID 62 (A): H 7.920 7.920 7.209 0.711 RESID 63 (K): N 117.863 117.863 122.382 -4.519 RESID 63 (K): HA 4.156 4.156 4.651 -0.495 RESID 63 (K): C 178.324 178.324 176.080 2.244 RESID 63 (K): CA 57.887 57.887 53.396 4.491 RESID 63 (K): CB 31.780 31.780 33.698 -1.918 RESID 63 (K): H 7.680 7.680 8.340 -0.660 RESID 64 (L): N 119.697 119.697 127.377 -7.680 RESID 64 (L): HA 4.193 4.193 4.632 -0.439 RESID 64 (L): C 178.459 178.459 178.073 0.386 RESID 64 (L): CA 56.443 56.443 53.684 2.760 RESID 64 (L): CB 42.161 42.161 43.206 -1.045 RESID 64 (L): H 7.895 7.895 8.370 -0.475 RESID 65 (M): N 117.184 117.184 118.802 -1.618 RESID 65 (M): HA 4.472 4.472 4.272 0.200 RESID 65 (M): C 177.053 177.053 175.982 1.071 RESID 65 (M): CA 55.889 55.889 60.506 -4.617 RESID 65 (M): CB 33.010 33.010 29.924 3.086 RESID 65 (M): H 7.958 7.958 9.269 -1.311 RESID 66 (G): HA 3.850 3.850 3.984 -0.134 RESID 66 (G): C 174.137 174.137 176.325 -2.188 RESID 66 (G): CA 45.590 45.590 48.242 -2.652 RESID 66 (G): CB 30.833 30.833 31.106 -0.273 RESID 67 (S): N 115.622 115.622 114.332 1.290 RESID 67 (S): HA 4.472 4.472 4.052 0.420 RESID 67 (S): C 173.300 173.300 176.880 -3.580 RESID 67 (S): CA 58.182 58.182 61.185 -3.003 RESID 67 (S): CB 64.389 64.389 62.429 1.960 RESID 67 (S): H 8.127 8.127 7.709 0.418 RESID 68 (A): N 131.351 131.351 123.741 7.610 RESID 68 (A): HA 4.200 4.200 3.947 0.253 RESID 68 (A): C 176.792 176.792 177.301 -0.509 RESID 68 (A): CA 54.116 54.116 55.063 -0.947 RESID 68 (A): CB 20.248 20.248 19.250 0.997 RESID 68 (A): H 7.984 7.984 7.805 0.179 RESID 69 (L): N 119.986 119.986 120.290 -0.304 RESID 69 (L): HA 3.350 3.350 3.790 -0.440 RESID 69 (L): C 178.468 178.468 178.668 -0.200 RESID 69 (L): CA 57.919 57.919 58.117 -0.198 RESID 69 (L): CB 41.000 41.000 40.683 0.317 RESID 69 (L): H 9.062 9.062 7.478 1.584 RESID 70 (T): N 114.834 114.834 115.593 -0.759 RESID 70 (T): HA 4.100 4.100 3.765 0.335 RESID 70 (T): C 176.391 176.391 176.990 -0.599 RESID 70 (T): CA 61.833 61.833 66.597 -4.764 RESID 70 (T): CB 68.267 68.267 68.744 -0.477 RESID 70 (T): H 7.710 7.710 8.395 -0.685 RESID 71 (M): N 120.233 120.233 119.289 0.944 RESID 71 (M): HA 3.850 3.850 3.969 -0.119 RESID 71 (M): C 178.145 178.145 177.016 1.129 RESID 71 (M): CA 58.768 58.768 58.732 0.036 RESID 71 (M): CB 31.233 31.233 32.007 -0.774 RESID 71 (M): H 7.034 7.034 8.188 -1.154 RESID 72 (M): N 118.621 118.621 116.577 2.044 RESID 72 (M): HA 3.800 3.800 4.379 -0.579 RESID 72 (M): C 178.930 178.930 177.123 1.807 RESID 72 (M): CA 56.500 56.500 57.003 -0.503 RESID 72 (M): CB 32.733 32.733 32.553 0.180 RESID 72 (M): H 7.839 7.839 7.335 0.504 RESID 73 (A): N 120.567 120.567 121.361 -0.794 RESID 73 (A): HA 4.135 4.135 4.423 -0.288 RESID 73 (A): C 179.332 179.332 178.543 0.789 RESID 73 (A): CA 54.080 54.080 52.918 1.162 RESID 73 (A): CB 18.453 18.453 18.571 -0.118 RESID 73 (A): H 8.240 8.240 8.345 -0.105 RESID 74 (R): N 116.784 116.784 117.286 -0.502 RESID 74 (R): HA 4.137 4.137 4.404 -0.267 RESID 74 (R): C 177.511 177.511 175.658 1.853 RESID 74 (R): CA 57.596 57.596 55.201 2.395 RESID 74 (R): CB 30.406 30.406 30.587 -0.181 RESID 74 (R): H 7.382 7.382 7.715 -0.333 RESID 75 (K): N 118.548 118.548 116.833 1.715 RESID 75 (K): HA 4.306 4.306 3.918 0.388 RESID 75 (K): C 176.937 176.937 176.200 0.737 RESID 75 (K): CA 55.000 55.000 56.931 -1.931 RESID 75 (K): CB 32.750 32.750 30.222 2.528 RESID 75 (K): H 7.732 7.732 7.763 -0.031 RESID 76 (M): N 120.367 120.367 118.027 2.340 RESID 76 (M): HA 4.443 4.443 4.127 0.316 RESID 76 (M): C 175.539 175.539 176.492 -0.953 RESID 76 (M): CA 55.500 55.500 56.644 -1.144 RESID 76 (M): CB 32.733 32.733 31.084 1.649 RESID 76 (M): H 7.863 7.863 8.036 -0.173 N HA C CA CB H RESID 3 (Q): 0.987 0.037 -0.078 -2.582 -0.502 0.829 RESID 4 (L): 1.151 0.409 1.053 -1.530 0.790 -0.047 RESID 5 (T): 0.670 0.148 1.343 -1.189 1.685 0.800 RESID 6 (E): -1.365 -0.081 2.155 -0.236 -0.505 0.281 RESID 7 (E): 0.478 0.226 0.849 -0.164 -0.549 0.448 RESID 8 (Q): 2.614 -0.278 -0.196 -0.527 1.262 -0.695 RESID 9 (I): 2.415 -0.341 0.297 1.749 0.284 0.812 RESID 10 (A): -2.192 0.275 1.880 0.044 -0.378 0.089 RESID 11 (E): 0.434 0.191 2.060 -0.065 -0.266 -0.814 RESID 12 (F): 0.967 0.654 1.958 -1.582 -1.867 0.315 RESID 13 (K): 3.501 1.146 1.014 0.556 -0.007 2.059 RESID 14 (E): 2.829 0.236 1.071 0.277 0.618 -0.003 RESID 15 (A): 0.159 0.477 -0.687 0.378 -0.352 0.186 RESID 16 (F): -0.129 -0.533 1.470 2.171 1.643 0.152 RESID 17 (S): -0.930 0.959 -1.430 0.590 0.815 0.425 RESID 18 (L): 0.863 0.118 -1.640 -0.858 -0.158 0.211 RESID 19 (F): -5.236 0.197 -1.415 -1.110 3.026 -0.226 RESID 20 (D): -2.639 -0.167 -0.192 -1.590 0.128 -0.480 RESID 21 (K): 0.778 0.046 0.500 -0.725 2.221 -1.176 RESID 22 (D): -2.549 0.155 0.765 -2.038 -0.540 -0.294 RESID 23 (G): 1.187 ----- 0.674 0.966 ----- -0.284 RESID 24 (D): 0.898 -0.075 -0.089 0.850 -0.819 0.371 RESID 25 (G): 3.765 ----- 0.469 -0.167 ----- 1.212 RESID 26 (T): 1.695 0.201 0.975 -0.450 0.629 -0.484 RESID 27 (I): 5.325 -0.213 0.568 0.961 -0.522 1.656 RESID 28 (T): -5.941 -0.203 0.039 -1.649 0.969 -1.080 RESID 29 (T): -2.170 -0.144 1.527 0.272 0.124 0.204 RESID 30 (K): -1.094 0.119 1.167 -0.779 0.428 -0.555 RESID 31 (E): 2.188 -0.036 -0.083 0.402 0.440 -0.267 RESID 32 (L): -0.010 -0.058 0.358 0.009 0.518 0.288 RESID 33 (G): -1.193 ----- -0.425 1.007 ----- 0.035 RESID 34 (T): -0.561 -0.035 1.197 -1.091 0.633 -0.064 RESID 35 (V): 1.227 -0.040 1.565 -0.082 0.486 0.559 RESID 36 (M): 0.484 -0.094 0.913 0.626 -0.151 0.281 RESID 37 (R): -1.786 0.725 2.260 -0.102 -0.482 0.002 RESID 38 (S): 2.592 0.186 -0.469 0.595 -0.112 -0.400 RESID 39 (L): 0.798 -0.164 0.475 -0.752 -0.513 0.190 RESID 40 (G): 0.844 ----- 0.457 0.939 ----- -0.335 RESID 41 (Q): -2.443 -0.193 -1.950 0.542 0.942 0.041 RESID 42 (N): -6.193 0.032 ----- ----- ----- -0.394 RESID 43 (P): ----- 0.892 1.843 -2.227 0.147 ----- RESID 44 (T): -4.754 0.021 0.234 -1.935 2.595 0.424 RESID 45 (E): -1.698 0.002 2.062 -0.167 1.004 0.020 RESID 46 (T): -1.015 -0.418 -1.431 -2.078 1.844 0.013 RESID 47 (G): 2.403 -0.143 -2.327 -1.947 0.394 1.064 RESID 48 (A): 3.093 0.274 -1.981 -1.308 1.493 0.692 RESID 49 (A): 0.551 0.403 -1.538 -2.353 -2.389 0.513 RESID 50 (L): 0.459 -0.028 -1.405 -2.158 0.039 0.174 RESID 51 (S): 1.905 -0.083 -1.162 0.463 -3.709 0.626 RESID 52 (W): 3.073 0.467 0.669 0.508 0.195 0.180 RESID 53 (Q): 1.353 -0.054 1.207 0.994 -0.674 0.697 RESID 54 (A): -0.524 -0.002 1.508 0.749 -1.256 0.575 RESID 55 (A): 4.190 -0.092 2.908 3.646 1.106 0.561 RESID 56 (I): -2.146 -0.416 1.884 5.341 -0.629 1.235 RESID 57 (D): -7.635 -0.006 2.017 -2.658 -0.177 -0.343 RESID 58 (A): 1.710 0.134 2.606 3.686 -0.873 -0.103 RESID 59 (A): 1.905 0.153 2.313 2.569 ----- 1.007 RESID 60 (R): -1.600 -0.216 2.132 2.913 -0.503 0.483 RESID 61 (Q): -0.525 0.098 3.248 2.433 ----- -1.245 RESID 62 (A): 1.520 -1.209 3.609 4.162 -3.583 0.711 RESID 63 (K): -4.519 -0.495 2.244 4.491 -1.918 -0.660 RESID 64 (L): -7.680 -0.439 0.386 2.760 -1.045 -0.475 RESID 65 (M): -1.618 0.200 1.071 -4.617 3.086 -1.311 RESID 66 (G): ----- -0.134 -2.188 -2.652 -0.273 ----- RESID 67 (S): 1.290 0.420 -3.580 -3.003 1.960 0.418 RESID 68 (A): 7.610 0.253 -0.509 -0.947 0.997 0.179 RESID 69 (L): -0.304 -0.440 -0.200 -0.198 0.317 1.584 RESID 70 (T): -0.759 0.335 -0.599 -4.764 -0.477 -0.685 RESID 71 (M): 0.944 -0.119 1.129 0.036 -0.774 -1.154 RESID 72 (M): 2.044 -0.579 1.807 -0.503 0.180 0.504 RESID 73 (A): -0.794 -0.288 0.789 1.162 -0.118 -0.105 RESID 74 (R): -0.502 -0.267 1.853 2.395 -0.181 -0.333 RESID 75 (K): 1.715 0.388 0.737 -1.931 2.528 -0.031 RESID 76 (M): 2.340 0.316 -0.953 -1.144 1.649 -0.173 DATA CS_STAT_INFO N RMS: 3.551 ppm Count: 93 Average Difference: 0.128 +/- 3.568 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 104 Average Difference: -0.068 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.427 ppm Count: 96 Average Difference: -0.518 +/- 1.337 ppm DATA CS_STAT_INFO CA RMS: 1.768 ppm Count: 97 Average Difference: -0.011 +/- 1.777 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 86 Average Difference: -0.130 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 93 Average Difference: -0.138 +/- 0.627 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.680 -0.064 RESID 2 (D): C 175.975 175.975 176.427 -0.452 RESID 2 (D): CA 54.666 54.666 53.860 0.806 RESID 2 (D): CB 41.188 41.188 41.814 -0.626 RESID 3 (Q): N 119.995 119.995 119.994 0.001 RESID 3 (Q): HA 4.383 4.383 4.335 0.048 RESID 3 (Q): C 175.927 175.927 177.526 -1.599 RESID 3 (Q): CA 52.653 52.653 55.463 -2.810 RESID 3 (Q): CB 29.234 29.234 29.628 -0.394 RESID 3 (Q): H 8.414 8.414 8.324 0.090 RESID 4 (L): N 123.586 123.586 119.171 4.415 RESID 4 (L): HA 4.670 4.670 4.133 0.537 RESID 4 (L): C 177.983 177.983 176.920 1.063 RESID 4 (L): CA 54.666 54.666 56.957 -2.291 RESID 4 (L): CB 43.532 43.532 41.223 2.309 RESID 4 (L): H 8.352 8.352 8.472 -0.120 RESID 5 (T): N 113.292 113.292 110.847 2.445 RESID 5 (T): HA 4.470 4.470 4.567 -0.097 RESID 5 (T): C 175.729 175.729 174.859 0.870 RESID 5 (T): CA 60.526 60.526 60.926 -0.400 RESID 5 (T): CB 71.541 71.541 70.622 0.919 RESID 5 (T): H 8.735 8.735 7.611 1.124 RESID 6 (E): N 120.507 120.507 126.377 -5.870 RESID 6 (E): HA 3.991 3.991 3.785 0.206 RESID 6 (E): C 179.816 179.816 177.875 1.941 RESID 6 (E): CA 59.940 59.940 61.258 -1.318 RESID 6 (E): CB 29.234 29.234 29.758 -0.524 RESID 6 (E): H 9.060 9.060 9.031 0.029 RESID 7 (E): N 120.000 120.000 118.264 1.736 RESID 7 (E): HA 4.085 4.085 3.926 0.159 RESID 7 (E): C 179.588 179.588 178.813 0.775 RESID 7 (E): CA 59.940 59.940 59.581 0.359 RESID 7 (E): CB 28.833 28.833 28.392 0.441 RESID 7 (E): H 8.770 8.770 8.724 0.046 RESID 8 (Q): N 120.798 120.798 118.741 2.057 RESID 8 (Q): HA 3.830 3.830 4.026 -0.196 RESID 8 (Q): C 178.179 178.179 178.749 -0.570 RESID 8 (Q): CA 58.320 58.320 58.994 -0.674 RESID 8 (Q): CB 29.233 29.233 28.471 0.762 RESID 8 (Q): H 7.755 7.755 8.345 -0.590 RESID 9 (I): N 119.028 119.028 115.837 3.191 RESID 9 (I): HA 3.600 3.600 3.932 -0.332 RESID 9 (I): C 178.147 178.147 177.808 0.339 RESID 9 (I): CA 66.620 66.620 64.767 1.853 RESID 9 (I): CB 37.652 37.652 37.385 0.267 RESID 9 (I): H 8.253 8.253 7.797 0.456 RESID 10 (A): N 120.587 120.587 123.234 -2.647 RESID 10 (A): HA 4.140 4.140 3.899 0.241 RESID 10 (A): C 181.279 181.279 179.718 1.561 RESID 10 (A): CA 55.252 55.252 55.408 -0.156 RESID 10 (A): CB 17.500 17.500 17.960 -0.460 RESID 10 (A): H 8.051 8.051 8.147 -0.096 RESID 11 (E): N 120.436 120.436 118.894 1.542 RESID 11 (E): HA 4.195 4.195 4.007 0.188 RESID 11 (E): C 180.542 180.542 178.879 1.663 RESID 11 (E): CA 59.354 59.354 59.289 0.065 RESID 11 (E): CB 29.234 29.234 29.382 -0.148 RESID 11 (E): H 7.795 7.795 8.727 -0.932 RESID 12 (F): N 120.654 120.654 120.514 0.140 RESID 12 (F): HA 5.050 5.050 4.355 0.695 RESID 12 (F): C 179.155 179.155 177.121 2.034 RESID 12 (F): CA 58.760 58.760 60.672 -1.912 RESID 12 (F): CB 37.000 37.000 38.904 -1.904 RESID 12 (F): H 8.541 8.541 8.237 0.304 RESID 13 (K): N 123.600 123.600 120.018 3.582 RESID 13 (K): HA 3.993 3.993 2.951 1.042 RESID 13 (K): C 179.523 179.523 178.470 1.053 RESID 13 (K): CA 59.940 59.940 59.030 0.910 RESID 13 (K): CB 31.733 31.733 31.611 0.122 RESID 13 (K): H 9.279 9.279 7.402 1.877 RESID 14 (E): N 121.150 121.150 118.642 2.508 RESID 14 (E): HA 4.121 4.121 3.873 0.248 RESID 14 (E): C 179.859 179.859 178.761 1.098 RESID 14 (E): CA 59.354 59.354 59.140 0.214 RESID 14 (E): CB 29.733 29.733 29.107 0.626 RESID 14 (E): H 8.036 8.036 8.075 -0.039 RESID 15 (A): N 122.010 122.010 121.630 0.380 RESID 15 (A): HA 4.349 4.349 3.768 0.581 RESID 15 (A): C 178.785 178.785 179.295 -0.510 RESID 15 (A): CA 55.252 55.252 54.783 0.469 RESID 15 (A): CB 18.000 18.000 18.325 -0.325 RESID 15 (A): H 8.034 8.034 7.860 0.174 RESID 16 (F): N 119.032 119.032 118.495 0.537 RESID 16 (F): HA 3.300 3.300 3.798 -0.498 RESID 16 (F): C 178.534 178.534 177.061 1.473 RESID 16 (F): CA 62.000 62.000 59.878 2.122 RESID 16 (F): CB 40.000 40.000 38.421 1.579 RESID 16 (F): H 8.633 8.633 8.350 0.283 RESID 17 (S): N 113.786 113.786 115.107 -1.321 RESID 17 (S): HA 4.100 4.100 3.187 0.913 RESID 17 (S): C 174.639 174.639 176.003 -1.364 RESID 17 (S): CA 61.500 61.500 61.353 0.147 RESID 17 (S): CB 63.500 63.500 62.833 0.667 RESID 17 (S): H 8.215 8.215 7.951 0.264 RESID 18 (L): N 120.113 120.113 119.931 0.182 RESID 18 (L): HA 3.880 3.880 3.772 0.108 RESID 18 (L): C 177.151 177.151 178.434 -1.283 RESID 18 (L): CA 56.500 56.500 57.254 -0.754 RESID 18 (L): CB 41.500 41.500 41.748 -0.248 RESID 18 (L): H 7.417 7.417 7.178 0.239 RESID 19 (F): N 112.070 112.070 116.433 -4.363 RESID 19 (F): HA 4.400 4.400 4.238 0.162 RESID 19 (F): C 175.699 175.699 177.256 -1.557 RESID 19 (F): CA 58.400 58.400 58.288 0.112 RESID 19 (F): CB 41.900 41.900 38.855 3.045 RESID 19 (F): H 7.043 7.043 7.094 -0.051 RESID 20 (D): N 116.223 116.223 119.684 -3.461 RESID 20 (D): HA 4.600 4.600 4.646 -0.046 RESID 20 (D): C 177.625 177.625 177.540 0.085 RESID 20 (D): CA 52.322 52.322 53.566 -1.244 RESID 20 (D): CB 39.430 39.430 38.840 0.590 RESID 20 (D): H 7.484 7.484 8.298 -0.814 RESID 21 (K): N 124.544 124.544 122.497 2.047 RESID 21 (K): HA 4.000 4.000 3.911 0.089 RESID 21 (K): C 178.513 178.513 178.054 0.459 RESID 21 (K): CA 57.700 57.700 58.473 -0.773 RESID 21 (K): CB 34.200 34.200 31.895 2.305 RESID 21 (K): H 7.601 7.601 8.728 -1.127 RESID 22 (D): N 114.320 114.320 116.456 -2.136 RESID 22 (D): HA 4.634 4.634 4.477 0.157 RESID 22 (D): C 178.039 178.039 177.225 0.814 RESID 22 (D): CA 52.908 52.908 54.888 -1.980 RESID 22 (D): CB 40.016 40.016 40.520 -0.504 RESID 22 (D): H 8.241 8.241 8.404 -0.163 RESID 23 (G): N 109.478 109.478 108.144 1.334 RESID 23 (G): C 175.427 175.427 174.845 0.582 RESID 23 (G): CA 47.048 47.048 46.201 0.847 RESID 23 (G): H 7.680 7.680 8.173 -0.493 RESID 24 (D): N 121.007 121.007 119.857 1.150 RESID 24 (D): HA 4.500 4.500 4.629 -0.129 RESID 24 (D): C 177.660 177.660 177.657 0.003 RESID 24 (D): CA 54.080 54.080 53.590 0.491 RESID 24 (D): CB 40.602 40.602 41.814 -1.212 RESID 24 (D): H 8.523 8.523 8.164 0.359 RESID 25 (G): N 112.961 112.961 109.361 3.600 RESID 25 (G): C 174.198 174.198 173.567 0.631 RESID 25 (G): CA 45.290 45.290 45.357 -0.067 RESID 25 (G): H 10.539 10.539 9.451 1.088 RESID 26 (T): N 112.593 112.593 111.566 1.027 RESID 26 (T): HA 5.560 5.560 5.648 -0.088 RESID 26 (T): C 173.991 173.991 173.296 0.695 RESID 26 (T): CA 59.500 59.500 59.787 -0.287 RESID 26 (T): CB 73.299 73.299 72.787 0.512 RESID 26 (T): H 8.304 8.304 8.831 -0.527 RESID 27 (I): N 126.868 126.868 122.093 4.775 RESID 27 (I): HA 4.750 4.750 4.912 -0.162 RESID 27 (I): C 176.338 176.338 175.455 0.883 RESID 27 (I): CA 61.112 61.112 60.281 0.831 RESID 27 (I): CB 40.000 40.000 40.435 -0.436 RESID 27 (I): H 9.988 9.988 8.475 1.513 RESID 28 (T): N 116.237 116.237 120.980 -4.743 RESID 28 (T): HA 4.850 4.850 4.887 -0.037 RESID 28 (T): C 176.422 176.422 175.320 1.102 RESID 28 (T): CA 59.000 59.000 59.458 -0.458 RESID 28 (T): CB 72.713 72.713 71.369 1.344 RESID 28 (T): H 8.233 8.233 9.023 -0.790 RESID 29 (T): N 114.660 114.660 113.052 1.608 RESID 29 (T): HA 3.800 3.800 4.041 -0.241 RESID 29 (T): C 177.772 177.772 176.626 1.146 RESID 29 (T): CA 66.767 66.767 66.043 0.724 RESID 29 (T): CB 68.611 68.611 68.825 -0.214 RESID 29 (T): H 9.316 9.316 8.514 0.802 RESID 30 (K): N 121.300 121.300 121.151 0.149 RESID 30 (K): HA 4.128 4.128 4.019 0.109 RESID 30 (K): C 180.194 180.194 178.997 1.197 RESID 30 (K): CA 59.354 59.354 59.665 -0.311 RESID 30 (K): CB 32.164 32.164 32.195 -0.031 RESID 30 (K): H 7.900 7.900 7.823 0.077 RESID 31 (E): N 122.184 122.184 119.903 2.281 RESID 31 (E): HA 4.000 4.000 4.031 -0.031 RESID 31 (E): C 178.964 178.964 178.931 0.033 RESID 31 (E): CA 59.940 59.940 59.470 0.470 RESID 31 (E): CB 29.820 29.820 29.407 0.413 RESID 31 (E): H 7.900 7.900 8.234 -0.334 RESID 32 (L): N 120.000 120.000 120.234 -0.234 RESID 32 (L): HA 4.150 4.150 4.134 0.016 RESID 32 (L): C 179.190 179.190 178.747 0.443 RESID 32 (L): CA 58.182 58.182 58.154 0.028 RESID 32 (L): CB 42.360 42.360 41.594 0.766 RESID 32 (L): H 8.600 8.600 8.085 0.515 RESID 33 (G): N 105.412 105.412 105.763 -0.351 RESID 33 (G): C 175.371 175.371 175.967 -0.596 RESID 33 (G): CA 48.806 48.806 47.712 1.093 RESID 33 (G): H 8.730 8.730 8.565 0.165 RESID 34 (T): N 118.762 118.762 119.371 -0.609 RESID 34 (T): HA 3.950 3.950 3.948 0.002 RESID 34 (T): C 177.681 177.681 176.748 0.933 RESID 34 (T): CA 66.767 66.767 66.909 -0.142 RESID 34 (T): CB 69.197 69.197 68.752 0.445 RESID 34 (T): H 8.104 8.104 7.785 0.319 RESID 35 (V): N 122.943 122.943 121.855 1.088 RESID 35 (V): HA 3.670 3.670 3.703 -0.033 RESID 35 (V): C 179.691 179.691 178.232 1.459 RESID 35 (V): CA 66.567 66.567 66.769 -0.202 RESID 35 (V): CB 31.833 31.833 31.354 0.479 RESID 35 (V): H 8.230 8.230 7.689 0.541 RESID 36 (M): N 118.074 118.074 116.894 1.180 RESID 36 (M): HA 4.124 4.124 4.203 -0.079 RESID 36 (M): C 179.518 179.518 178.232 1.286 RESID 36 (M): CA 58.400 58.400 57.098 1.302 RESID 36 (M): CB 31.233 31.233 30.792 0.441 RESID 36 (M): H 8.746 8.746 8.828 -0.082 RESID 37 (R): N 118.931 118.931 121.316 -2.385 RESID 37 (R): HA 4.850 4.850 4.236 0.614 RESID 37 (R): C 181.608 181.608 179.550 2.058 RESID 37 (R): CA 59.354 59.354 58.311 1.043 RESID 37 (R): CB 29.820 29.820 29.590 0.230 RESID 37 (R): H 8.559 8.559 8.068 0.491 RESID 38 (S): N 119.164 119.164 115.547 3.617 RESID 38 (S): HA 4.445 4.445 4.281 0.164 RESID 38 (S): C 175.212 175.212 176.113 -0.901 RESID 38 (S): CA 61.698 61.698 61.103 0.595 RESID 38 (S): CB 62.733 62.733 63.001 -0.268 RESID 38 (S): H 8.075 8.075 7.907 0.168 RESID 39 (L): N 120.667 120.667 119.560 1.107 RESID 39 (L): HA 4.230 4.230 4.261 -0.031 RESID 39 (L): C 177.740 177.740 177.566 0.174 RESID 39 (L): CA 54.303 54.303 55.856 -1.553 RESID 39 (L): CB 41.774 41.774 42.572 -0.798 RESID 39 (L): H 7.419 7.419 7.680 -0.261 RESID 40 (G): N 107.175 107.175 105.407 1.768 RESID 40 (G): C 174.723 174.723 174.059 0.664 RESID 40 (G): CA 45.500 45.500 44.338 1.162 RESID 40 (G): H 7.900 7.900 7.565 0.335 RESID 41 (Q): N 117.918 117.918 120.299 -2.381 RESID 41 (Q): HA 4.130 4.130 4.395 -0.265 RESID 41 (Q): C 174.428 174.428 175.762 -1.334 RESID 41 (Q): CA 55.000 55.000 54.908 0.092 RESID 41 (Q): CB 29.820 29.820 30.124 -0.304 RESID 41 (Q): H 7.746 7.746 7.946 -0.200 RESID 42 (N): N 119.000 119.000 121.969 -2.969 RESID 42 (N): HA 4.600 4.600 4.571 0.029 RESID 42 (N): H 8.250 8.250 8.632 -0.382 RESID 43 (P): HA 5.200 5.200 4.375 0.825 RESID 43 (P): C 177.909 177.909 176.900 1.009 RESID 43 (P): CA 62.284 62.284 63.790 -1.506 RESID 43 (P): CB 31.733 31.733 32.124 -0.391 RESID 44 (T): N 113.390 113.390 115.922 -2.532 RESID 44 (T): HA 4.450 4.450 4.191 0.259 RESID 44 (T): C 175.483 175.483 175.447 0.036 RESID 44 (T): CA 60.526 60.526 62.155 -1.629 RESID 44 (T): CB 71.541 71.541 68.045 3.496 RESID 44 (T): H 8.982 8.982 7.963 1.018 RESID 45 (E): N 120.632 120.632 127.196 -6.564 RESID 45 (E): HA 3.950 3.950 4.030 -0.080 RESID 45 (E): C 179.348 179.348 177.014 2.334 RESID 45 (E): CA 59.000 59.000 58.413 0.587 RESID 45 (E): CB 29.733 29.733 29.152 0.581 RESID 45 (E): H 8.854 8.854 8.843 0.011 RESID 46 (T): N 121.035 121.035 122.506 -1.471 RESID 46 (T): HA 4.121 4.121 4.347 -0.226 RESID 46 (T): C 175.463 175.463 176.266 -0.803 RESID 46 (T): CA 62.324 62.324 64.445 -2.121 RESID 46 (T): CB 70.088 70.088 68.109 1.979 RESID 46 (T): H 8.295 8.295 8.084 0.211 RESID 47 (G): N 111.232 111.232 108.175 3.057 RESID 47 (G): HA 3.937 3.937 4.045 -0.108 RESID 47 (G): C 174.998 174.998 176.988 -1.990 RESID 47 (G): CA 45.921 45.921 47.842 -1.921 RESID 47 (G): CB 29.820 29.820 29.281 0.539 RESID 47 (G): H 8.720 8.720 7.627 1.093 RESID 48 (A): N 124.417 124.417 121.301 3.116 RESID 48 (A): HA 4.282 4.282 3.959 0.323 RESID 48 (A): C 177.866 177.866 179.910 -2.044 RESID 48 (A): CA 53.825 53.825 55.626 -1.801 RESID 48 (A): CB 19.387 19.387 18.451 0.936 RESID 48 (A): H 8.365 8.365 7.654 0.711 RESID 49 (A): N 122.129 122.129 121.546 0.583 RESID 49 (A): HA 4.246 4.246 3.820 0.426 RESID 49 (A): C 178.647 178.647 179.947 -1.300 RESID 49 (A): CA 53.171 53.171 55.702 -2.531 RESID 49 (A): CB 16.149 16.149 18.646 -2.497 RESID 49 (A): H 8.318 8.318 7.706 0.612 RESID 50 (L): N 120.817 120.817 120.408 0.409 RESID 50 (L): HA 4.125 4.125 4.124 0.001 RESID 50 (L): C 177.367 177.367 178.896 -1.529 RESID 50 (L): CA 55.726 55.726 57.816 -2.090 RESID 50 (L): CB 42.100 42.100 42.393 -0.293 RESID 50 (L): H 8.126 8.126 8.159 -0.033 RESID 51 (S): N 116.273 116.273 115.466 0.807 RESID 51 (S): HA 4.057 4.057 4.103 -0.046 RESID 51 (S): C 175.939 175.939 177.022 -1.083 RESID 51 (S): CA 61.429 61.429 60.895 0.534 RESID 51 (S): CB 28.648 28.648 32.148 -3.500 RESID 51 (S): H 7.917 7.917 8.342 -0.425 RESID 52 (W): N 123.132 123.132 119.603 3.529 RESID 52 (W): HA 4.597 4.597 4.114 0.483 RESID 52 (W): C 178.377 178.377 177.947 0.430 RESID 52 (W): CA 61.665 61.665 61.192 0.473 RESID 52 (W): CB 29.388 29.388 29.142 0.246 RESID 52 (W): H 8.732 8.732 8.608 0.124 RESID 53 (Q): N 117.115 117.115 118.041 -0.926 RESID 53 (Q): HA 3.969 3.969 4.040 -0.071 RESID 53 (Q): C 177.779 177.779 178.808 -1.029 RESID 53 (Q): CA 59.332 59.332 58.760 0.572 RESID 53 (Q): CB 28.150 28.150 28.546 -0.396 RESID 53 (Q): H 8.480 8.480 7.769 0.711 RESID 54 (A): N 120.557 120.557 123.250 -2.693 RESID 54 (A): HA 4.268 4.268 4.138 0.130 RESID 54 (A): C 181.023 181.023 178.744 2.279 RESID 54 (A): CA 54.640 54.640 54.316 0.323 RESID 54 (A): CB 18.609 18.609 19.195 -0.586 RESID 54 (A): H 8.003 8.003 7.756 0.247 RESID 55 (A): N 122.442 122.442 115.967 6.475 RESID 55 (A): HA 4.117 4.117 4.464 -0.347 RESID 55 (A): C 179.069 179.069 177.350 1.719 RESID 55 (A): CA 55.478 55.478 50.387 5.091 RESID 55 (A): CB 18.235 18.235 17.976 0.259 RESID 55 (A): H 8.283 8.283 7.496 0.787 RESID 56 (I): N 119.035 119.035 122.895 -3.860 RESID 56 (I): HA 3.811 3.811 3.987 -0.176 RESID 56 (I): C 177.968 177.968 175.875 2.093 RESID 56 (I): CA 65.950 65.950 61.902 4.048 RESID 56 (I): CB 38.315 38.315 38.257 0.058 RESID 56 (I): H 8.682 8.682 7.291 1.391 RESID 57 (D): N 119.160 119.160 120.182 -1.022 RESID 57 (D): HA 4.400 4.400 4.641 -0.241 RESID 57 (D): C 179.117 179.117 175.781 3.336 RESID 57 (D): CA 53.690 53.690 54.953 -1.263 RESID 57 (D): CB 40.640 40.640 40.963 -0.323 RESID 57 (D): H 8.393 8.393 8.253 0.140 RESID 58 (A): N 122.077 122.077 121.618 0.459 RESID 58 (A): HA 4.500 4.500 4.273 0.227 RESID 58 (A): C 180.605 180.605 179.017 1.588 RESID 58 (A): CA 54.968 54.968 51.539 3.429 RESID 58 (A): CB 18.534 18.534 18.256 0.278 RESID 58 (A): H 8.153 8.153 7.930 0.223 RESID 59 (A): N 123.120 123.120 122.109 1.011 RESID 59 (A): HA 4.046 4.046 3.852 0.194 RESID 59 (A): C 180.385 180.385 177.580 2.805 RESID 59 (A): CA 54.929 54.929 52.171 2.758 RESID 59 (A): H 8.807 8.807 7.916 0.891 RESID 60 (R): N 119.705 119.705 120.658 -0.953 RESID 60 (R): HA 3.988 3.988 4.471 -0.483 RESID 60 (R): C 179.348 179.348 176.562 2.786 RESID 60 (R): CA 59.608 59.608 55.735 3.873 RESID 60 (R): CB 30.295 30.295 31.255 -0.960 RESID 60 (R): H 8.674 8.674 8.139 0.535 RESID 61 (Q): N 119.132 119.132 120.661 -1.529 RESID 61 (Q): HA 4.096 4.096 4.010 0.086 RESID 61 (Q): C 177.615 177.615 173.944 3.671 RESID 61 (Q): CA 58.230 58.230 55.513 2.717 RESID 61 (Q): H 8.053 8.053 8.014 0.039 RESID 62 (A): N 120.910 120.910 115.556 5.354 RESID 62 (A): HA 4.177 4.177 4.143 0.034 RESID 62 (A): C 179.311 179.311 176.360 2.951 RESID 62 (A): CA 53.947 53.947 51.901 2.046 RESID 62 (A): CB 18.536 18.536 19.828 -1.292 RESID 62 (A): H 7.920 7.920 7.957 -0.037 RESID 63 (K): N 117.863 117.863 123.234 -5.371 RESID 63 (K): HA 4.156 4.156 5.224 -1.068 RESID 63 (K): C 178.324 178.324 176.748 1.576 RESID 63 (K): CA 57.887 57.887 53.192 4.695 RESID 63 (K): CB 31.780 31.780 33.407 -1.627 RESID 63 (K): H 7.680 7.680 8.511 -0.831 RESID 64 (L): N 119.697 119.697 126.914 -7.217 RESID 64 (L): HA 4.193 4.193 4.908 -0.715 RESID 64 (L): C 178.459 178.459 178.513 -0.054 RESID 64 (L): CA 56.443 56.443 53.524 2.919 RESID 64 (L): CB 42.161 42.161 43.829 -1.668 RESID 64 (L): H 7.895 7.895 8.852 -0.957 RESID 65 (M): N 117.184 117.184 120.103 -2.919 RESID 65 (M): HA 4.472 4.472 4.305 0.167 RESID 65 (M): C 177.053 177.053 175.791 1.262 RESID 65 (M): CA 55.889 55.889 60.582 -4.693 RESID 65 (M): CB 33.010 33.010 29.838 3.172 RESID 65 (M): H 7.958 7.958 9.311 -1.353 RESID 66 (G): HA 3.850 3.850 3.955 -0.105 RESID 66 (G): C 174.137 174.137 176.167 -2.030 RESID 66 (G): CA 45.590 45.590 48.047 -2.458 RESID 66 (G): CB 30.833 30.833 31.146 -0.313 RESID 67 (S): N 115.622 115.622 114.174 1.448 RESID 67 (S): HA 4.472 4.472 4.104 0.368 RESID 67 (S): C 173.300 173.300 176.842 -3.542 RESID 67 (S): CA 58.182 58.182 61.508 -3.326 RESID 67 (S): CB 64.389 64.389 62.671 1.718 RESID 67 (S): H 8.127 8.127 8.412 -0.285 RESID 68 (A): N 131.351 131.351 122.857 8.494 RESID 68 (A): HA 4.200 4.200 3.976 0.224 RESID 68 (A): C 176.792 176.792 177.386 -0.594 RESID 68 (A): CA 54.116 54.116 55.273 -1.157 RESID 68 (A): CB 20.248 20.248 19.406 0.842 RESID 68 (A): H 7.984 7.984 7.676 0.307 RESID 69 (L): N 119.986 119.986 117.932 2.054 RESID 69 (L): HA 3.350 3.350 3.897 -0.547 RESID 69 (L): C 178.468 178.468 177.836 0.632 RESID 69 (L): CA 57.919 57.919 57.547 0.372 RESID 69 (L): CB 41.000 41.000 41.351 -0.351 RESID 69 (L): H 9.062 9.062 7.662 1.400 RESID 70 (T): N 114.834 114.834 114.619 0.215 RESID 70 (T): HA 4.100 4.100 4.033 0.067 RESID 70 (T): C 176.391 176.391 176.446 -0.055 RESID 70 (T): CA 61.833 61.833 66.093 -4.260 RESID 70 (T): CB 68.267 68.267 69.074 -0.807 RESID 70 (T): H 7.710 7.710 7.711 -0.001 RESID 71 (M): N 120.233 120.233 121.983 -1.750 RESID 71 (M): HA 3.850 3.850 4.001 -0.151 RESID 71 (M): C 178.145 178.145 177.709 0.436 RESID 71 (M): CA 58.768 58.768 58.515 0.253 RESID 71 (M): CB 31.233 31.233 32.303 -1.070 RESID 71 (M): H 7.034 7.034 8.347 -1.313 RESID 72 (M): N 118.621 118.621 116.157 2.464 RESID 72 (M): HA 3.800 3.800 4.380 -0.580 RESID 72 (M): C 178.930 178.930 176.905 2.025 RESID 72 (M): CA 56.500 56.500 56.762 -0.262 RESID 72 (M): CB 32.733 32.733 32.290 0.443 RESID 72 (M): H 7.839 7.839 7.509 0.330 RESID 73 (A): N 120.567 120.567 121.663 -1.096 RESID 73 (A): HA 4.135 4.135 4.427 -0.292 RESID 73 (A): C 179.332 179.332 178.077 1.255 RESID 73 (A): CA 54.080 54.080 52.080 2.000 RESID 73 (A): CB 18.453 18.453 17.766 0.687 RESID 73 (A): H 8.240 8.240 8.327 -0.087 RESID 74 (R): N 116.784 116.784 117.566 -0.782 RESID 74 (R): HA 4.137 4.137 4.246 -0.109 RESID 74 (R): C 177.511 177.511 176.870 0.641 RESID 74 (R): CA 57.596 57.596 56.799 0.797 RESID 74 (R): CB 30.406 30.406 30.015 0.391 RESID 74 (R): H 7.382 7.382 7.804 -0.422 RESID 75 (K): N 118.548 118.548 120.106 -1.558 RESID 75 (K): HA 4.306 4.306 4.281 0.025 RESID 75 (K): C 176.937 176.937 175.985 0.952 RESID 75 (K): CA 55.000 55.000 55.955 -0.955 RESID 75 (K): CB 32.750 32.750 32.407 0.343 RESID 75 (K): H 7.732 7.732 7.753 -0.021 RESID 76 (M): N 120.367 120.367 119.290 1.077 RESID 76 (M): HA 4.443 4.443 4.519 -0.076 RESID 76 (M): C 175.539 175.539 175.916 -0.377 RESID 76 (M): CA 55.500 55.500 54.778 0.722 RESID 76 (M): CB 32.733 32.733 34.037 -1.304 RESID 76 (M): H 7.863 7.863 7.666 0.197 N HA C CA CB H RESID 3 (Q): 0.001 0.048 -1.599 -2.810 -0.394 0.090 RESID 4 (L): 4.415 0.537 1.063 -2.291 2.309 -0.120 RESID 5 (T): 2.445 -0.097 0.870 -0.400 0.919 1.124 RESID 6 (E): -5.870 0.206 1.941 -1.318 -0.524 0.029 RESID 7 (E): 1.736 0.159 0.775 0.359 0.441 0.046 RESID 8 (Q): 2.057 -0.196 -0.570 -0.674 0.762 -0.590 RESID 9 (I): 3.191 -0.332 0.339 1.853 0.267 0.456 RESID 10 (A): -2.647 0.241 1.561 -0.156 -0.460 -0.096 RESID 11 (E): 1.542 0.188 1.663 0.065 -0.148 -0.932 RESID 12 (F): 0.140 0.695 2.034 -1.912 -1.904 0.304 RESID 13 (K): 3.582 1.042 1.053 0.910 0.122 1.877 RESID 14 (E): 2.508 0.248 1.098 0.214 0.626 -0.039 RESID 15 (A): 0.380 0.581 -0.510 0.469 -0.325 0.174 RESID 16 (F): 0.537 -0.498 1.473 2.122 1.579 0.283 RESID 17 (S): -1.321 0.913 -1.364 0.147 0.667 0.264 RESID 18 (L): 0.182 0.108 -1.283 -0.754 -0.248 0.239 RESID 19 (F): -4.363 0.162 -1.557 0.112 3.045 -0.051 RESID 20 (D): -3.461 -0.046 0.085 -1.244 0.590 -0.814 RESID 21 (K): 2.047 0.089 0.459 -0.773 2.305 -1.127 RESID 22 (D): -2.136 0.157 0.814 -1.980 -0.504 -0.163 RESID 23 (G): 1.334 ----- 0.582 0.847 ----- -0.493 RESID 24 (D): 1.150 -0.129 0.003 0.491 -1.212 0.359 RESID 25 (G): 3.600 ----- 0.631 -0.067 ----- 1.088 RESID 26 (T): 1.027 -0.088 0.695 -0.287 0.512 -0.527 RESID 27 (I): 4.775 -0.162 0.883 0.831 -0.436 1.513 RESID 28 (T): -4.743 -0.037 1.102 -0.458 1.344 -0.790 RESID 29 (T): 1.608 -0.241 1.146 0.724 -0.214 0.802 RESID 30 (K): 0.149 0.109 1.197 -0.311 -0.031 0.077 RESID 31 (E): 2.281 -0.031 0.033 0.470 0.413 -0.334 RESID 32 (L): -0.234 0.016 0.443 0.028 0.766 0.515 RESID 33 (G): -0.351 ----- -0.596 1.093 ----- 0.165 RESID 34 (T): -0.609 0.002 0.933 -0.142 0.445 0.319 RESID 35 (V): 1.088 -0.033 1.459 -0.202 0.479 0.541 RESID 36 (M): 1.180 -0.079 1.286 1.302 0.441 -0.082 RESID 37 (R): -2.385 0.614 2.058 1.043 0.230 0.491 RESID 38 (S): 3.617 0.164 -0.901 0.595 -0.268 0.168 RESID 39 (L): 1.107 -0.031 0.174 -1.553 -0.798 -0.261 RESID 40 (G): 1.768 ----- 0.664 1.162 ----- 0.335 RESID 41 (Q): -2.381 -0.265 -1.334 0.092 -0.304 -0.200 RESID 42 (N): -2.969 0.029 ----- ----- ----- -0.382 RESID 43 (P): ----- 0.825 1.009 -1.506 -0.391 ----- RESID 44 (T): -2.532 0.259 0.036 -1.629 3.496 1.018 RESID 45 (E): -6.564 -0.080 2.334 0.587 0.581 0.011 RESID 46 (T): -1.471 -0.226 -0.803 -2.121 1.979 0.211 RESID 47 (G): 3.057 -0.108 -1.990 -1.921 0.539 1.093 RESID 48 (A): 3.116 0.323 -2.044 -1.801 0.936 0.711 RESID 49 (A): 0.583 0.426 -1.300 -2.531 -2.497 0.612 RESID 50 (L): 0.409 0.001 -1.529 -2.090 -0.293 -0.033 RESID 51 (S): 0.807 -0.046 -1.083 0.534 -3.500 -0.425 RESID 52 (W): 3.529 0.483 0.430 0.473 0.246 0.124 RESID 53 (Q): -0.926 -0.071 -1.029 0.572 -0.396 0.711 RESID 54 (A): -2.693 0.130 2.279 0.323 -0.586 0.247 RESID 55 (A): 6.475 -0.347 1.719 5.091 0.259 0.787 RESID 56 (I): -3.860 -0.176 2.093 4.048 0.058 1.391 RESID 57 (D): -1.022 -0.241 3.336 -1.263 -0.323 0.140 RESID 58 (A): 0.459 0.227 1.588 3.429 0.278 0.223 RESID 59 (A): 1.011 0.194 2.805 2.758 ----- 0.891 RESID 60 (R): -0.953 -0.483 2.786 3.873 -0.960 0.535 RESID 61 (Q): -1.529 0.086 3.671 2.717 ----- 0.039 RESID 62 (A): 5.354 0.034 2.951 2.046 -1.292 -0.037 RESID 63 (K): -5.371 -1.068 1.576 4.695 -1.627 -0.831 RESID 64 (L): -7.217 -0.715 -0.054 2.919 -1.668 -0.957 RESID 65 (M): -2.919 0.167 1.262 -4.693 3.172 -1.353 RESID 66 (G): ----- -0.105 -2.030 -2.458 -0.313 ----- RESID 67 (S): 1.448 0.368 -3.542 -3.326 1.718 -0.285 RESID 68 (A): 8.494 0.224 -0.594 -1.157 0.842 0.307 RESID 69 (L): 2.054 -0.547 0.632 0.372 -0.351 1.400 RESID 70 (T): 0.215 0.067 -0.055 -4.260 -0.807 -0.001 RESID 71 (M): -1.750 -0.151 0.436 0.253 -1.070 -1.313 RESID 72 (M): 2.464 -0.580 2.025 -0.262 0.443 0.330 RESID 73 (A): -1.096 -0.292 1.255 2.000 0.687 -0.087 RESID 74 (R): -0.782 -0.109 0.641 0.797 0.391 -0.422 RESID 75 (K): -1.558 0.025 0.952 -0.955 0.343 -0.021 RESID 76 (M): 1.077 -0.076 -0.377 0.722 -1.304 0.197 DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 93 Average Difference: -0.015 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 104 Average Difference: -0.064 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.401 ppm Count: 96 Average Difference: -0.478 +/- 1.324 ppm DATA CS_STAT_INFO CA RMS: 1.748 ppm Count: 97 Average Difference: -0.095 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 86 Average Difference: -0.126 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 93 Average Difference: -0.132 +/- 0.649 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.556 0.060 RESID 2 (D): C 175.975 175.975 177.006 -1.031 RESID 2 (D): CA 54.666 54.666 55.777 -1.111 RESID 2 (D): CB 41.188 41.188 41.385 -0.197 RESID 3 (Q): N 119.995 119.995 118.541 1.454 RESID 3 (Q): HA 4.383 4.383 4.463 -0.080 RESID 3 (Q): C 175.927 175.927 174.468 1.459 RESID 3 (Q): CA 52.653 52.653 55.490 -2.837 RESID 3 (Q): CB 29.234 29.234 30.387 -1.153 RESID 3 (Q): H 8.414 8.414 7.669 0.745 RESID 4 (L): N 123.586 123.586 123.747 -0.161 RESID 4 (L): HA 4.670 4.670 4.150 0.520 RESID 4 (L): C 177.983 177.983 175.637 2.346 RESID 4 (L): CA 54.666 54.666 55.616 -0.950 RESID 4 (L): CB 43.532 43.532 42.107 1.425 RESID 4 (L): H 8.352 8.352 8.602 -0.250 RESID 5 (T): N 113.292 113.292 118.377 -5.085 RESID 5 (T): HA 4.470 4.470 4.480 -0.010 RESID 5 (T): C 175.729 175.729 175.290 0.439 RESID 5 (T): CA 60.526 60.526 61.150 -0.624 RESID 5 (T): CB 71.541 71.541 69.885 1.656 RESID 5 (T): H 8.735 8.735 7.928 0.807 RESID 6 (E): N 120.507 120.507 120.063 0.444 RESID 6 (E): HA 3.991 3.991 4.050 -0.059 RESID 6 (E): C 179.816 179.816 178.592 1.224 RESID 6 (E): CA 59.940 59.940 59.768 0.172 RESID 6 (E): CB 29.234 29.234 29.708 -0.474 RESID 6 (E): H 9.060 9.060 8.728 0.332 RESID 7 (E): N 120.000 120.000 119.327 0.673 RESID 7 (E): HA 4.085 4.085 3.974 0.111 RESID 7 (E): C 179.588 179.588 178.876 0.712 RESID 7 (E): CA 59.940 59.940 60.279 -0.339 RESID 7 (E): CB 28.833 28.833 28.980 -0.147 RESID 7 (E): H 8.770 8.770 8.608 0.162 RESID 8 (Q): N 120.798 120.798 117.214 3.584 RESID 8 (Q): HA 3.830 3.830 4.132 -0.302 RESID 8 (Q): C 178.179 178.179 178.753 -0.574 RESID 8 (Q): CA 58.320 58.320 59.001 -0.681 RESID 8 (Q): CB 29.233 29.233 28.376 0.857 RESID 8 (Q): H 7.755 7.755 8.458 -0.703 RESID 9 (I): N 119.028 119.028 115.975 3.053 RESID 9 (I): HA 3.600 3.600 3.912 -0.312 RESID 9 (I): C 178.147 178.147 177.744 0.403 RESID 9 (I): CA 66.620 66.620 64.912 1.708 RESID 9 (I): CB 37.652 37.652 37.204 0.448 RESID 9 (I): H 8.253 8.253 7.476 0.777 RESID 10 (A): N 120.587 120.587 122.551 -1.964 RESID 10 (A): HA 4.140 4.140 3.945 0.195 RESID 10 (A): C 181.279 181.279 179.493 1.786 RESID 10 (A): CA 55.252 55.252 55.242 0.010 RESID 10 (A): CB 17.500 17.500 17.832 -0.332 RESID 10 (A): H 8.051 8.051 7.965 0.086 RESID 11 (E): N 120.436 120.436 119.949 0.487 RESID 11 (E): HA 4.195 4.195 4.047 0.148 RESID 11 (E): C 180.542 180.542 178.632 1.910 RESID 11 (E): CA 59.354 59.354 59.367 -0.013 RESID 11 (E): CB 29.234 29.234 29.799 -0.565 RESID 11 (E): H 7.795 7.795 7.921 -0.126 RESID 12 (F): N 120.654 120.654 120.680 -0.026 RESID 12 (F): HA 5.050 5.050 4.395 0.655 RESID 12 (F): C 179.155 179.155 177.378 1.777 RESID 12 (F): CA 58.760 58.760 60.720 -1.960 RESID 12 (F): CB 37.000 37.000 39.108 -2.108 RESID 12 (F): H 8.541 8.541 8.451 0.090 RESID 13 (K): N 123.600 123.600 120.097 3.503 RESID 13 (K): HA 3.993 3.993 3.189 0.804 RESID 13 (K): C 179.523 179.523 178.643 0.880 RESID 13 (K): CA 59.940 59.940 59.294 0.646 RESID 13 (K): CB 31.733 31.733 31.758 -0.025 RESID 13 (K): H 9.279 9.279 7.801 1.478 RESID 14 (E): N 121.150 121.150 118.471 2.679 RESID 14 (E): HA 4.121 4.121 3.927 0.194 RESID 14 (E): C 179.859 179.859 178.795 1.064 RESID 14 (E): CA 59.354 59.354 59.097 0.257 RESID 14 (E): CB 29.733 29.733 29.184 0.549 RESID 14 (E): H 8.036 8.036 7.854 0.182 RESID 15 (A): N 122.010 122.010 121.845 0.165 RESID 15 (A): HA 4.349 4.349 3.828 0.521 RESID 15 (A): C 178.785 178.785 179.428 -0.643 RESID 15 (A): CA 55.252 55.252 54.873 0.379 RESID 15 (A): CB 18.000 18.000 18.414 -0.414 RESID 15 (A): H 8.034 8.034 7.791 0.243 RESID 16 (F): N 119.032 119.032 119.035 -0.003 RESID 16 (F): HA 3.300 3.300 3.918 -0.618 RESID 16 (F): C 178.534 178.534 177.146 1.388 RESID 16 (F): CA 62.000 62.000 59.751 2.249 RESID 16 (F): CB 40.000 40.000 38.434 1.566 RESID 16 (F): H 8.633 8.633 8.588 0.045 RESID 17 (S): N 113.786 113.786 114.445 -0.659 RESID 17 (S): HA 4.100 4.100 3.130 0.970 RESID 17 (S): C 174.639 174.639 175.929 -1.290 RESID 17 (S): CA 61.500 61.500 61.183 0.317 RESID 17 (S): CB 63.500 63.500 62.768 0.732 RESID 17 (S): H 8.215 8.215 7.697 0.518 RESID 18 (L): N 120.113 120.113 119.476 0.637 RESID 18 (L): HA 3.880 3.880 3.772 0.108 RESID 18 (L): C 177.151 177.151 178.698 -1.547 RESID 18 (L): CA 56.500 56.500 57.295 -0.795 RESID 18 (L): CB 41.500 41.500 41.736 -0.236 RESID 18 (L): H 7.417 7.417 7.098 0.319 RESID 19 (F): N 112.070 112.070 116.481 -4.411 RESID 19 (F): HA 4.400 4.400 4.207 0.193 RESID 19 (F): C 175.699 175.699 177.162 -1.463 RESID 19 (F): CA 58.400 58.400 59.091 -0.691 RESID 19 (F): CB 41.900 41.900 38.872 3.028 RESID 19 (F): H 7.043 7.043 7.330 -0.287 RESID 20 (D): N 116.223 116.223 120.047 -3.824 RESID 20 (D): HA 4.600 4.600 4.814 -0.214 RESID 20 (D): C 177.625 177.625 177.056 0.569 RESID 20 (D): CA 52.322 52.322 53.852 -1.530 RESID 20 (D): CB 39.430 39.430 39.240 0.190 RESID 20 (D): H 7.484 7.484 8.135 -0.651 RESID 21 (K): N 124.544 124.544 121.434 3.110 RESID 21 (K): HA 4.000 4.000 3.925 0.075 RESID 21 (K): C 178.513 178.513 178.217 0.296 RESID 21 (K): CA 57.700 57.700 58.460 -0.760 RESID 21 (K): CB 34.200 34.200 31.970 2.230 RESID 21 (K): H 7.601 7.601 8.549 -0.948 RESID 22 (D): N 114.320 114.320 116.948 -2.628 RESID 22 (D): HA 4.634 4.634 4.456 0.178 RESID 22 (D): C 178.039 178.039 177.188 0.851 RESID 22 (D): CA 52.908 52.908 54.628 -1.720 RESID 22 (D): CB 40.016 40.016 40.652 -0.636 RESID 22 (D): H 8.241 8.241 8.385 -0.144 RESID 23 (G): N 109.478 109.478 107.649 1.829 RESID 23 (G): C 175.427 175.427 174.782 0.645 RESID 23 (G): CA 47.048 47.048 45.964 1.084 RESID 23 (G): H 7.680 7.680 8.035 -0.355 RESID 24 (D): N 121.007 121.007 120.323 0.684 RESID 24 (D): HA 4.500 4.500 4.679 -0.179 RESID 24 (D): C 177.660 177.660 177.346 0.314 RESID 24 (D): CA 54.080 54.080 53.731 0.349 RESID 24 (D): CB 40.602 40.602 41.386 -0.784 RESID 24 (D): H 8.523 8.523 8.257 0.266 RESID 25 (G): N 112.961 112.961 108.556 4.405 RESID 25 (G): C 174.198 174.198 173.606 0.592 RESID 25 (G): CA 45.290 45.290 45.374 -0.084 RESID 25 (G): H 10.539 10.539 9.391 1.148 RESID 26 (T): N 112.593 112.593 110.547 2.046 RESID 26 (T): HA 5.560 5.560 5.165 0.396 RESID 26 (T): C 173.991 173.991 173.218 0.773 RESID 26 (T): CA 59.500 59.500 59.642 -0.142 RESID 26 (T): CB 73.299 73.299 72.249 1.050 RESID 26 (T): H 8.304 8.304 7.803 0.501 RESID 27 (I): N 126.868 126.868 122.111 4.757 RESID 27 (I): HA 4.750 4.750 5.234 -0.484 RESID 27 (I): C 176.338 176.338 175.515 0.823 RESID 27 (I): CA 61.112 61.112 59.835 1.277 RESID 27 (I): CB 40.000 40.000 41.531 -1.530 RESID 27 (I): H 9.988 9.988 8.449 1.539 RESID 28 (T): N 116.237 116.237 118.067 -1.830 RESID 28 (T): HA 4.850 4.850 4.990 -0.140 RESID 28 (T): C 176.422 176.422 175.715 0.707 RESID 28 (T): CA 59.000 59.000 58.859 0.141 RESID 28 (T): CB 72.713 72.713 70.774 1.939 RESID 28 (T): H 8.233 8.233 8.274 -0.041 RESID 29 (T): N 114.660 114.660 116.297 -1.637 RESID 29 (T): HA 3.800 3.800 3.935 -0.135 RESID 29 (T): C 177.772 177.772 176.650 1.122 RESID 29 (T): CA 66.767 66.767 66.418 0.349 RESID 29 (T): CB 68.611 68.611 68.820 -0.210 RESID 29 (T): H 9.316 9.316 9.059 0.257 RESID 30 (K): N 121.300 121.300 120.879 0.421 RESID 30 (K): HA 4.128 4.128 4.000 0.128 RESID 30 (K): C 180.194 180.194 179.117 1.077 RESID 30 (K): CA 59.354 59.354 60.075 -0.721 RESID 30 (K): CB 32.164 32.164 31.977 0.187 RESID 30 (K): H 7.900 7.900 7.766 0.134 RESID 31 (E): N 122.184 122.184 119.508 2.676 RESID 31 (E): HA 4.000 4.000 4.065 -0.065 RESID 31 (E): C 178.964 178.964 178.883 0.081 RESID 31 (E): CA 59.940 59.940 59.713 0.227 RESID 31 (E): CB 29.820 29.820 29.447 0.373 RESID 31 (E): H 7.900 7.900 8.159 -0.259 RESID 32 (L): N 120.000 120.000 120.219 -0.219 RESID 32 (L): HA 4.150 4.150 4.204 -0.054 RESID 32 (L): C 179.190 179.190 178.856 0.334 RESID 32 (L): CA 58.182 58.182 58.141 0.041 RESID 32 (L): CB 42.360 42.360 41.884 0.476 RESID 32 (L): H 8.600 8.600 8.465 0.135 RESID 33 (G): N 105.412 105.412 106.437 -1.025 RESID 33 (G): C 175.371 175.371 175.891 -0.520 RESID 33 (G): CA 48.806 48.806 47.665 1.141 RESID 33 (G): H 8.730 8.730 8.810 -0.080 RESID 34 (T): N 118.762 118.762 119.442 -0.680 RESID 34 (T): HA 3.950 3.950 4.015 -0.065 RESID 34 (T): C 177.681 177.681 176.787 0.894 RESID 34 (T): CA 66.767 66.767 67.154 -0.387 RESID 34 (T): CB 69.197 69.197 68.587 0.610 RESID 34 (T): H 8.104 8.104 7.826 0.278 RESID 35 (V): N 122.943 122.943 121.993 0.950 RESID 35 (V): HA 3.670 3.670 3.721 -0.051 RESID 35 (V): C 179.691 179.691 178.424 1.267 RESID 35 (V): CA 66.567 66.567 66.766 -0.199 RESID 35 (V): CB 31.833 31.833 31.162 0.671 RESID 35 (V): H 8.230 8.230 7.749 0.481 RESID 36 (M): N 118.074 118.074 117.750 0.324 RESID 36 (M): HA 4.124 4.124 4.180 -0.056 RESID 36 (M): C 179.518 179.518 178.591 0.927 RESID 36 (M): CA 58.400 58.400 57.888 0.512 RESID 36 (M): CB 31.233 31.233 31.310 -0.077 RESID 36 (M): H 8.746 8.746 8.554 0.192 RESID 37 (R): N 118.931 118.931 120.794 -1.863 RESID 37 (R): HA 4.850 4.850 4.093 0.757 RESID 37 (R): C 181.608 181.608 179.465 2.143 RESID 37 (R): CA 59.354 59.354 59.557 -0.203 RESID 37 (R): CB 29.820 29.820 30.261 -0.441 RESID 37 (R): H 8.559 8.559 8.545 0.014 RESID 38 (S): N 119.164 119.164 116.603 2.561 RESID 38 (S): HA 4.445 4.445 4.254 0.191 RESID 38 (S): C 175.212 175.212 176.123 -0.911 RESID 38 (S): CA 61.698 61.698 61.172 0.527 RESID 38 (S): CB 62.733 62.733 62.833 -0.100 RESID 38 (S): H 8.075 8.075 8.318 -0.243 RESID 39 (L): N 120.667 120.667 120.004 0.663 RESID 39 (L): HA 4.230 4.230 4.278 -0.048 RESID 39 (L): C 177.740 177.740 177.521 0.219 RESID 39 (L): CA 54.303 54.303 55.611 -1.308 RESID 39 (L): CB 41.774 41.774 42.487 -0.713 RESID 39 (L): H 7.419 7.419 7.592 -0.173 RESID 40 (G): N 107.175 107.175 105.958 1.217 RESID 40 (G): C 174.723 174.723 174.023 0.700 RESID 40 (G): CA 45.500 45.500 44.460 1.040 RESID 40 (G): H 7.900 7.900 7.982 -0.082 RESID 41 (Q): N 117.918 117.918 120.266 -2.348 RESID 41 (Q): HA 4.130 4.130 4.343 -0.213 RESID 41 (Q): C 174.428 174.428 176.355 -1.927 RESID 41 (Q): CA 55.000 55.000 55.187 -0.187 RESID 41 (Q): CB 29.820 29.820 29.247 0.573 RESID 41 (Q): H 7.746 7.746 7.721 0.025 RESID 42 (N): N 119.000 119.000 124.640 -5.640 RESID 42 (N): HA 4.600 4.600 4.639 -0.039 RESID 42 (N): H 8.250 8.250 8.619 -0.369 RESID 43 (P): HA 5.200 5.200 4.368 0.832 RESID 43 (P): C 177.909 177.909 175.785 2.124 RESID 43 (P): CA 62.284 62.284 64.190 -1.906 RESID 43 (P): CB 31.733 31.733 31.394 0.339 RESID 44 (T): N 113.390 113.390 119.386 -5.996 RESID 44 (T): HA 4.450 4.450 4.634 -0.184 RESID 44 (T): C 175.483 175.483 175.116 0.367 RESID 44 (T): CA 60.526 60.526 61.825 -1.299 RESID 44 (T): CB 71.541 71.541 69.200 2.341 RESID 44 (T): H 8.982 8.982 8.226 0.756 RESID 45 (E): N 120.632 120.632 122.333 -1.701 RESID 45 (E): HA 3.950 3.950 3.925 0.025 RESID 45 (E): C 179.348 179.348 177.556 1.792 RESID 45 (E): CA 59.000 59.000 59.088 -0.088 RESID 45 (E): CB 29.733 29.733 28.744 0.989 RESID 45 (E): H 8.854 8.854 8.904 -0.050 RESID 46 (T): N 121.035 121.035 121.419 -0.384 RESID 46 (T): HA 4.121 4.121 4.473 -0.352 RESID 46 (T): C 175.463 175.463 176.975 -1.512 RESID 46 (T): CA 62.324 62.324 64.650 -2.326 RESID 46 (T): CB 70.088 70.088 68.210 1.878 RESID 46 (T): H 8.295 8.295 8.226 0.069 RESID 47 (G): N 111.232 111.232 108.364 2.868 RESID 47 (G): HA 3.937 3.937 3.998 -0.061 RESID 47 (G): C 174.998 174.998 177.242 -2.244 RESID 47 (G): CA 45.921 45.921 48.473 -2.552 RESID 47 (G): CB 29.820 29.820 29.054 0.766 RESID 47 (G): H 8.720 8.720 7.647 1.073 RESID 48 (A): N 124.417 124.417 121.199 3.218 RESID 48 (A): HA 4.282 4.282 4.039 0.243 RESID 48 (A): C 177.866 177.866 179.875 -2.009 RESID 48 (A): CA 53.825 53.825 55.176 -1.351 RESID 48 (A): CB 19.387 19.387 17.926 1.461 RESID 48 (A): H 8.365 8.365 7.457 0.908 RESID 49 (A): N 122.129 122.129 122.107 0.022 RESID 49 (A): HA 4.246 4.246 3.829 0.417 RESID 49 (A): C 178.647 178.647 180.120 -1.473 RESID 49 (A): CA 53.171 53.171 55.852 -2.680 RESID 49 (A): CB 16.149 16.149 18.600 -2.451 RESID 49 (A): H 8.318 8.318 7.920 0.399 RESID 50 (L): N 120.817 120.817 120.274 0.543 RESID 50 (L): HA 4.125 4.125 4.183 -0.058 RESID 50 (L): C 177.367 177.367 179.130 -1.763 RESID 50 (L): CA 55.726 55.726 57.247 -1.521 RESID 50 (L): CB 42.100 42.100 42.109 -0.009 RESID 50 (L): H 8.126 8.126 7.969 0.157 RESID 51 (S): N 116.273 116.273 115.957 0.316 RESID 51 (S): HA 4.057 4.057 4.052 0.005 RESID 51 (S): C 175.939 175.939 176.999 -1.060 RESID 51 (S): CA 61.429 61.429 62.664 -1.235 RESID 51 (S): CB 28.648 28.648 32.992 -4.344 RESID 51 (S): H 7.917 7.917 7.964 -0.047 RESID 52 (W): N 123.132 123.132 121.402 1.730 RESID 52 (W): HA 4.597 4.597 4.063 0.534 RESID 52 (W): C 178.377 178.377 178.450 -0.073 RESID 52 (W): CA 61.665 61.665 62.005 -0.340 RESID 52 (W): CB 29.388 29.388 29.252 0.136 RESID 52 (W): H 8.732 8.732 8.810 -0.078 RESID 53 (Q): N 117.115 117.115 118.097 -0.982 RESID 53 (Q): HA 3.969 3.969 3.996 -0.027 RESID 53 (Q): C 177.779 177.779 177.337 0.442 RESID 53 (Q): CA 59.332 59.332 59.309 0.023 RESID 53 (Q): CB 28.150 28.150 28.659 -0.509 RESID 53 (Q): H 8.480 8.480 7.839 0.641 RESID 54 (A): N 120.557 120.557 122.051 -1.494 RESID 54 (A): HA 4.268 4.268 4.108 0.160 RESID 54 (A): C 181.023 181.023 179.283 1.740 RESID 54 (A): CA 54.640 54.640 54.239 0.401 RESID 54 (A): CB 18.609 18.609 19.558 -0.949 RESID 54 (A): H 8.003 8.003 7.383 0.620 RESID 55 (A): N 122.442 122.442 117.671 4.771 RESID 55 (A): HA 4.117 4.117 4.064 0.053 RESID 55 (A): C 179.069 179.069 178.210 0.859 RESID 55 (A): CA 55.478 55.478 53.612 1.866 RESID 55 (A): CB 18.235 18.235 18.698 -0.463 RESID 55 (A): H 8.283 8.283 7.950 0.333 RESID 56 (I): N 119.035 119.035 121.127 -2.092 RESID 56 (I): HA 3.811 3.811 3.984 -0.173 RESID 56 (I): C 177.968 177.968 176.660 1.308 RESID 56 (I): CA 65.950 65.950 62.839 3.111 RESID 56 (I): CB 38.315 38.315 38.769 -0.454 RESID 56 (I): H 8.682 8.682 7.648 1.034 RESID 57 (D): N 119.160 119.160 126.971 -7.811 RESID 57 (D): HA 4.400 4.400 4.509 -0.109 RESID 57 (D): C 179.117 179.117 177.281 1.836 RESID 57 (D): CA 53.690 53.690 55.814 -2.124 RESID 57 (D): CB 40.640 40.640 41.717 -1.077 RESID 57 (D): H 8.393 8.393 9.808 -1.415 RESID 58 (A): N 122.077 122.077 119.748 2.329 RESID 58 (A): HA 4.500 4.500 4.351 0.149 RESID 58 (A): C 180.605 180.605 178.221 2.384 RESID 58 (A): CA 54.968 54.968 52.457 2.511 RESID 58 (A): CB 18.534 18.534 19.357 -0.823 RESID 58 (A): H 8.153 8.153 8.229 -0.076 RESID 59 (A): N 123.120 123.120 121.212 1.908 RESID 59 (A): HA 4.046 4.046 3.950 0.096 RESID 59 (A): C 180.385 180.385 177.880 2.505 RESID 59 (A): CA 54.929 54.929 52.589 2.340 RESID 59 (A): H 8.807 8.807 8.527 0.280 RESID 60 (R): N 119.705 119.705 121.349 -1.644 RESID 60 (R): HA 3.988 3.988 4.222 -0.234 RESID 60 (R): C 179.348 179.348 177.391 1.957 RESID 60 (R): CA 59.608 59.608 56.328 3.280 RESID 60 (R): CB 30.295 30.295 30.600 -0.305 RESID 60 (R): H 8.674 8.674 8.056 0.618 RESID 61 (Q): N 119.132 119.132 119.541 -0.409 RESID 61 (Q): HA 4.096 4.096 3.980 0.116 RESID 61 (Q): C 177.615 177.615 174.268 3.347 RESID 61 (Q): CA 58.230 58.230 56.064 2.166 RESID 61 (Q): H 8.053 8.053 9.517 -1.464 RESID 62 (A): N 120.910 120.910 118.590 2.320 RESID 62 (A): HA 4.177 4.177 5.195 -1.018 RESID 62 (A): C 179.311 179.311 176.449 2.862 RESID 62 (A): CA 53.947 53.947 49.003 4.944 RESID 62 (A): CB 18.536 18.536 22.140 -3.604 RESID 62 (A): H 7.920 7.920 7.153 0.767 RESID 63 (K): N 117.863 117.863 122.072 -4.209 RESID 63 (K): HA 4.156 4.156 4.965 -0.809 RESID 63 (K): C 178.324 178.324 176.003 2.321 RESID 63 (K): CA 57.887 57.887 53.151 4.736 RESID 63 (K): CB 31.780 31.780 32.663 -0.883 RESID 63 (K): H 7.680 7.680 8.803 -1.123 RESID 64 (L): N 119.697 119.697 128.205 -8.508 RESID 64 (L): HA 4.193 4.193 4.714 -0.521 RESID 64 (L): C 178.459 178.459 178.469 -0.010 RESID 64 (L): CA 56.443 56.443 54.458 1.985 RESID 64 (L): CB 42.161 42.161 44.284 -2.123 RESID 64 (L): H 7.895 7.895 7.928 -0.033 RESID 65 (M): N 117.184 117.184 119.802 -2.618 RESID 65 (M): HA 4.472 4.472 4.397 0.075 RESID 65 (M): C 177.053 177.053 174.613 2.440 RESID 65 (M): CA 55.889 55.889 59.704 -3.815 RESID 65 (M): CB 33.010 33.010 30.118 2.892 RESID 65 (M): H 7.958 7.958 9.085 -1.127 RESID 66 (G): HA 3.850 3.850 3.194 0.656 RESID 66 (G): C 174.137 174.137 175.985 -1.848 RESID 66 (G): CA 45.590 45.590 46.597 -1.007 RESID 66 (G): CB 30.833 30.833 30.787 0.046 RESID 67 (S): N 115.622 115.622 113.692 1.930 RESID 67 (S): HA 4.472 4.472 4.000 0.472 RESID 67 (S): C 173.300 173.300 176.601 -3.301 RESID 67 (S): CA 58.182 58.182 61.642 -3.460 RESID 67 (S): CB 64.389 64.389 62.543 1.846 RESID 67 (S): H 8.127 8.127 8.269 -0.142 RESID 68 (A): N 131.351 131.351 123.053 8.298 RESID 68 (A): HA 4.200 4.200 4.015 0.185 RESID 68 (A): C 176.792 176.792 176.989 -0.197 RESID 68 (A): CA 54.116 54.116 55.481 -1.365 RESID 68 (A): CB 20.248 20.248 19.551 0.697 RESID 68 (A): H 7.984 7.984 7.749 0.235 RESID 69 (L): N 119.986 119.986 118.774 1.212 RESID 69 (L): HA 3.350 3.350 3.974 -0.624 RESID 69 (L): C 178.468 178.468 178.621 -0.153 RESID 69 (L): CA 57.919 57.919 57.284 0.635 RESID 69 (L): CB 41.000 41.000 41.327 -0.327 RESID 69 (L): H 9.062 9.062 7.543 1.519 RESID 70 (T): N 114.834 114.834 115.262 -0.428 RESID 70 (T): HA 4.100 4.100 4.019 0.081 RESID 70 (T): C 176.391 176.391 176.658 -0.267 RESID 70 (T): CA 61.833 61.833 65.904 -4.072 RESID 70 (T): CB 68.267 68.267 68.882 -0.615 RESID 70 (T): H 7.710 7.710 8.005 -0.295 RESID 71 (M): N 120.233 120.233 121.265 -1.032 RESID 71 (M): HA 3.850 3.850 3.982 -0.132 RESID 71 (M): C 178.145 178.145 177.892 0.253 RESID 71 (M): CA 58.768 58.768 58.564 0.204 RESID 71 (M): CB 31.233 31.233 32.080 -0.847 RESID 71 (M): H 7.034 7.034 8.107 -1.073 RESID 72 (M): N 118.621 118.621 116.204 2.417 RESID 72 (M): HA 3.800 3.800 4.450 -0.650 RESID 72 (M): C 178.930 178.930 177.773 1.157 RESID 72 (M): CA 56.500 56.500 57.747 -1.247 RESID 72 (M): CB 32.733 32.733 32.566 0.167 RESID 72 (M): H 7.839 7.839 7.913 -0.074 RESID 73 (A): N 120.567 120.567 122.874 -2.307 RESID 73 (A): HA 4.135 4.135 4.252 -0.117 RESID 73 (A): C 179.332 179.332 178.134 1.198 RESID 73 (A): CA 54.080 54.080 53.851 0.229 RESID 73 (A): CB 18.453 18.453 18.547 -0.094 RESID 73 (A): H 8.240 8.240 8.173 0.067 RESID 74 (R): N 116.784 116.784 113.725 3.059 RESID 74 (R): HA 4.137 4.137 4.470 -0.333 RESID 74 (R): C 177.511 177.511 177.525 -0.014 RESID 74 (R): CA 57.596 57.596 56.285 1.311 RESID 74 (R): CB 30.406 30.406 30.086 0.320 RESID 74 (R): H 7.382 7.382 7.461 -0.079 RESID 75 (K): N 118.548 118.548 120.192 -1.644 RESID 75 (K): HA 4.306 4.306 4.113 0.193 RESID 75 (K): C 176.937 176.937 177.845 -0.908 RESID 75 (K): CA 55.000 55.000 57.794 -2.794 RESID 75 (K): CB 32.750 32.750 32.308 0.442 RESID 75 (K): H 7.732 7.732 7.712 0.020 RESID 76 (M): N 120.367 120.367 118.505 1.862 RESID 76 (M): HA 4.443 4.443 4.279 0.164 RESID 76 (M): C 175.539 175.539 176.776 -1.237 RESID 76 (M): CA 55.500 55.500 57.494 -1.994 RESID 76 (M): CB 32.733 32.733 33.222 -0.489 RESID 76 (M): H 7.863 7.863 8.253 -0.390 N HA C CA CB H RESID 3 (Q): 1.454 -0.080 1.459 -2.837 -1.153 0.745 RESID 4 (L): -0.161 0.520 2.346 -0.950 1.425 -0.250 RESID 5 (T): -5.085 -0.010 0.439 -0.624 1.656 0.807 RESID 6 (E): 0.444 -0.059 1.224 0.172 -0.474 0.332 RESID 7 (E): 0.673 0.111 0.712 -0.339 -0.147 0.162 RESID 8 (Q): 3.584 -0.302 -0.574 -0.681 0.857 -0.703 RESID 9 (I): 3.053 -0.312 0.403 1.708 0.448 0.777 RESID 10 (A): -1.964 0.195 1.786 0.010 -0.332 0.086 RESID 11 (E): 0.487 0.148 1.910 -0.013 -0.565 -0.126 RESID 12 (F): -0.026 0.655 1.777 -1.960 -2.108 0.090 RESID 13 (K): 3.503 0.804 0.880 0.646 -0.025 1.478 RESID 14 (E): 2.679 0.194 1.064 0.257 0.549 0.182 RESID 15 (A): 0.165 0.521 -0.643 0.379 -0.414 0.243 RESID 16 (F): -0.003 -0.618 1.388 2.249 1.566 0.045 RESID 17 (S): -0.659 0.970 -1.290 0.317 0.732 0.518 RESID 18 (L): 0.637 0.108 -1.547 -0.795 -0.236 0.319 RESID 19 (F): -4.411 0.193 -1.463 -0.691 3.028 -0.287 RESID 20 (D): -3.824 -0.214 0.569 -1.530 0.190 -0.651 RESID 21 (K): 3.110 0.075 0.296 -0.760 2.230 -0.948 RESID 22 (D): -2.628 0.178 0.851 -1.720 -0.636 -0.144 RESID 23 (G): 1.829 ----- 0.645 1.084 ----- -0.355 RESID 24 (D): 0.684 -0.179 0.314 0.349 -0.784 0.266 RESID 25 (G): 4.405 ----- 0.592 -0.084 ----- 1.148 RESID 26 (T): 2.046 0.396 0.773 -0.142 1.050 0.501 RESID 27 (I): 4.757 -0.484 0.823 1.277 -1.530 1.539 RESID 28 (T): -1.830 -0.140 0.707 0.141 1.939 -0.041 RESID 29 (T): -1.637 -0.135 1.122 0.349 -0.210 0.257 RESID 30 (K): 0.421 0.128 1.077 -0.721 0.187 0.134 RESID 31 (E): 2.676 -0.065 0.081 0.227 0.373 -0.259 RESID 32 (L): -0.219 -0.054 0.334 0.041 0.476 0.135 RESID 33 (G): -1.025 ----- -0.520 1.141 ----- -0.080 RESID 34 (T): -0.680 -0.065 0.894 -0.387 0.610 0.278 RESID 35 (V): 0.950 -0.051 1.267 -0.199 0.671 0.481 RESID 36 (M): 0.324 -0.056 0.927 0.512 -0.077 0.192 RESID 37 (R): -1.863 0.757 2.143 -0.203 -0.441 0.014 RESID 38 (S): 2.561 0.191 -0.911 0.527 -0.100 -0.243 RESID 39 (L): 0.663 -0.048 0.219 -1.308 -0.713 -0.173 RESID 40 (G): 1.217 ----- 0.700 1.040 ----- -0.082 RESID 41 (Q): -2.348 -0.213 -1.927 -0.187 0.573 0.025 RESID 42 (N): -5.640 -0.039 ----- ----- ----- -0.369 RESID 43 (P): ----- 0.832 2.124 -1.906 0.339 ----- RESID 44 (T): -5.996 -0.184 0.367 -1.299 2.341 0.756 RESID 45 (E): -1.701 0.025 1.792 -0.088 0.989 -0.050 RESID 46 (T): -0.384 -0.352 -1.512 -2.326 1.878 0.069 RESID 47 (G): 2.868 -0.061 -2.244 -2.552 0.766 1.073 RESID 48 (A): 3.218 0.243 -2.009 -1.351 1.461 0.908 RESID 49 (A): 0.022 0.417 -1.473 -2.680 -2.451 0.399 RESID 50 (L): 0.543 -0.058 -1.763 -1.521 -0.009 0.157 RESID 51 (S): 0.316 0.005 -1.060 -1.235 -4.344 -0.047 RESID 52 (W): 1.730 0.534 -0.073 -0.340 0.136 -0.078 RESID 53 (Q): -0.982 -0.027 0.442 0.023 -0.509 0.641 RESID 54 (A): -1.494 0.160 1.740 0.401 -0.949 0.620 RESID 55 (A): 4.771 0.053 0.859 1.866 -0.463 0.333 RESID 56 (I): -2.092 -0.173 1.308 3.111 -0.454 1.034 RESID 57 (D): -7.811 -0.109 1.836 -2.124 -1.077 -1.415 RESID 58 (A): 2.329 0.149 2.384 2.511 -0.823 -0.076 RESID 59 (A): 1.908 0.096 2.505 2.340 ----- 0.280 RESID 60 (R): -1.644 -0.234 1.957 3.280 -0.305 0.618 RESID 61 (Q): -0.409 0.116 3.347 2.166 ----- -1.464 RESID 62 (A): 2.320 -1.018 2.862 4.944 -3.604 0.767 RESID 63 (K): -4.209 -0.809 2.321 4.736 -0.883 -1.123 RESID 64 (L): -8.508 -0.521 -0.010 1.985 -2.123 -0.033 RESID 65 (M): -2.618 0.075 2.440 -3.815 2.892 -1.127 RESID 66 (G): ----- 0.656 -1.848 -1.007 0.046 ----- RESID 67 (S): 1.930 0.472 -3.301 -3.460 1.846 -0.142 RESID 68 (A): 8.298 0.185 -0.197 -1.365 0.697 0.235 RESID 69 (L): 1.212 -0.624 -0.153 0.635 -0.327 1.519 RESID 70 (T): -0.428 0.081 -0.267 -4.072 -0.615 -0.295 RESID 71 (M): -1.032 -0.132 0.253 0.204 -0.847 -1.073 RESID 72 (M): 2.417 -0.650 1.157 -1.247 0.167 -0.074 RESID 73 (A): -2.307 -0.117 1.198 0.229 -0.094 0.067 RESID 74 (R): 3.059 -0.333 -0.014 1.311 0.320 -0.079 RESID 75 (K): -1.644 0.193 -0.908 -2.794 0.442 0.020 RESID 76 (M): 1.862 0.164 -1.237 -1.994 -0.489 -0.390 DATA CS_STAT_INFO N RMS: 3.631 ppm Count: 93 Average Difference: 0.181 +/- 3.646 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 104 Average Difference: -0.082 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.329 ppm Count: 96 Average Difference: -0.400 +/- 1.274 ppm DATA CS_STAT_INFO CA RMS: 1.670 ppm Count: 97 Average Difference: 0.147 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 86 Average Difference: -0.002 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 93 Average Difference: -0.092 +/- 0.614 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.763 -0.147 RESID 2 (D): C 175.975 175.975 176.530 -0.555 RESID 2 (D): CA 54.666 54.666 53.744 0.922 RESID 2 (D): CB 41.188 41.188 41.465 -0.277 RESID 3 (Q): N 119.995 119.995 120.320 -0.325 RESID 3 (Q): HA 4.383 4.383 4.071 0.312 RESID 3 (Q): C 175.927 175.927 176.019 -0.092 RESID 3 (Q): CA 52.653 52.653 55.828 -3.175 RESID 3 (Q): CB 29.234 29.234 29.104 0.130 RESID 3 (Q): H 8.414 8.414 8.247 0.167 RESID 4 (L): N 123.586 123.586 121.211 2.375 RESID 4 (L): HA 4.670 4.670 4.165 0.505 RESID 4 (L): C 177.983 177.983 177.103 0.880 RESID 4 (L): CA 54.666 54.666 56.752 -2.086 RESID 4 (L): CB 43.532 43.532 42.190 1.342 RESID 4 (L): H 8.352 8.352 8.543 -0.191 RESID 5 (T): N 113.292 113.292 111.625 1.667 RESID 5 (T): HA 4.470 4.470 4.374 0.096 RESID 5 (T): C 175.729 175.729 174.142 1.587 RESID 5 (T): CA 60.526 60.526 61.776 -1.250 RESID 5 (T): CB 71.541 71.541 69.831 1.710 RESID 5 (T): H 8.735 8.735 7.885 0.850 RESID 6 (E): N 120.507 120.507 122.355 -1.848 RESID 6 (E): HA 3.991 3.991 3.985 0.006 RESID 6 (E): C 179.816 179.816 177.739 2.077 RESID 6 (E): CA 59.940 59.940 60.533 -0.593 RESID 6 (E): CB 29.234 29.234 29.696 -0.462 RESID 6 (E): H 9.060 9.060 8.841 0.219 RESID 7 (E): N 120.000 120.000 119.350 0.650 RESID 7 (E): HA 4.085 4.085 3.905 0.180 RESID 7 (E): C 179.588 179.588 178.699 0.889 RESID 7 (E): CA 59.940 59.940 59.583 0.357 RESID 7 (E): CB 28.833 28.833 28.871 -0.038 RESID 7 (E): H 8.770 8.770 8.697 0.073 RESID 8 (Q): N 120.798 120.798 119.161 1.637 RESID 8 (Q): HA 3.830 3.830 4.032 -0.202 RESID 8 (Q): C 178.179 178.179 179.038 -0.859 RESID 8 (Q): CA 58.320 58.320 58.949 -0.629 RESID 8 (Q): CB 29.233 29.233 28.146 1.087 RESID 8 (Q): H 7.755 7.755 8.277 -0.522 RESID 9 (I): N 119.028 119.028 115.933 3.095 RESID 9 (I): HA 3.600 3.600 3.959 -0.359 RESID 9 (I): C 178.147 178.147 177.844 0.303 RESID 9 (I): CA 66.620 66.620 64.986 1.634 RESID 9 (I): CB 37.652 37.652 37.205 0.447 RESID 9 (I): H 8.253 8.253 7.560 0.693 RESID 10 (A): N 120.587 120.587 122.524 -1.937 RESID 10 (A): HA 4.140 4.140 3.897 0.243 RESID 10 (A): C 181.279 181.279 179.460 1.819 RESID 10 (A): CA 55.252 55.252 55.146 0.106 RESID 10 (A): CB 17.500 17.500 17.872 -0.372 RESID 10 (A): H 8.051 8.051 7.932 0.119 RESID 11 (E): N 120.436 120.436 120.527 -0.091 RESID 11 (E): HA 4.195 4.195 4.025 0.170 RESID 11 (E): C 180.542 180.542 178.727 1.815 RESID 11 (E): CA 59.354 59.354 59.305 0.049 RESID 11 (E): CB 29.234 29.234 29.857 -0.623 RESID 11 (E): H 7.795 7.795 8.557 -0.762 RESID 12 (F): N 120.654 120.654 120.018 0.636 RESID 12 (F): HA 5.050 5.050 4.342 0.708 RESID 12 (F): C 179.155 179.155 177.129 2.026 RESID 12 (F): CA 58.760 58.760 60.361 -1.601 RESID 12 (F): CB 37.000 37.000 38.815 -1.815 RESID 12 (F): H 8.541 8.541 8.531 0.010 RESID 13 (K): N 123.600 123.600 120.092 3.508 RESID 13 (K): HA 3.993 3.993 2.913 1.080 RESID 13 (K): C 179.523 179.523 178.524 0.999 RESID 13 (K): CA 59.940 59.940 59.179 0.761 RESID 13 (K): CB 31.733 31.733 31.544 0.189 RESID 13 (K): H 9.279 9.279 7.583 1.696 RESID 14 (E): N 121.150 121.150 118.796 2.354 RESID 14 (E): HA 4.121 4.121 3.886 0.235 RESID 14 (E): C 179.859 179.859 178.709 1.150 RESID 14 (E): CA 59.354 59.354 59.121 0.233 RESID 14 (E): CB 29.733 29.733 29.361 0.372 RESID 14 (E): H 8.036 8.036 7.717 0.319 RESID 15 (A): N 122.010 122.010 121.833 0.177 RESID 15 (A): HA 4.349 4.349 3.839 0.510 RESID 15 (A): C 178.785 178.785 179.312 -0.527 RESID 15 (A): CA 55.252 55.252 54.822 0.430 RESID 15 (A): CB 18.000 18.000 18.357 -0.357 RESID 15 (A): H 8.034 8.034 7.657 0.377 RESID 16 (F): N 119.032 119.032 118.814 0.218 RESID 16 (F): HA 3.300 3.300 3.933 -0.633 RESID 16 (F): C 178.534 178.534 177.009 1.525 RESID 16 (F): CA 62.000 62.000 59.622 2.378 RESID 16 (F): CB 40.000 40.000 38.410 1.590 RESID 16 (F): H 8.633 8.633 8.475 0.158 RESID 17 (S): N 113.786 113.786 114.981 -1.195 RESID 17 (S): HA 4.100 4.100 3.137 0.963 RESID 17 (S): C 174.639 174.639 176.346 -1.707 RESID 17 (S): CA 61.500 61.500 61.225 0.275 RESID 17 (S): CB 63.500 63.500 62.737 0.763 RESID 17 (S): H 8.215 8.215 7.625 0.590 RESID 18 (L): N 120.113 120.113 120.397 -0.284 RESID 18 (L): HA 3.880 3.880 3.779 0.102 RESID 18 (L): C 177.151 177.151 178.554 -1.403 RESID 18 (L): CA 56.500 56.500 57.144 -0.644 RESID 18 (L): CB 41.500 41.500 41.666 -0.166 RESID 18 (L): H 7.417 7.417 7.101 0.316 RESID 19 (F): N 112.070 112.070 116.569 -4.499 RESID 19 (F): HA 4.400 4.400 4.172 0.228 RESID 19 (F): C 175.699 175.699 176.867 -1.168 RESID 19 (F): CA 58.400 58.400 59.447 -1.047 RESID 19 (F): CB 41.900 41.900 38.996 2.904 RESID 19 (F): H 7.043 7.043 7.242 -0.199 RESID 20 (D): N 116.223 116.223 119.735 -3.512 RESID 20 (D): HA 4.600 4.600 4.750 -0.150 RESID 20 (D): C 177.625 177.625 177.311 0.314 RESID 20 (D): CA 52.322 52.322 54.268 -1.946 RESID 20 (D): CB 39.430 39.430 39.552 -0.122 RESID 20 (D): H 7.484 7.484 7.984 -0.500 RESID 21 (K): N 124.544 124.544 122.741 1.803 RESID 21 (K): HA 4.000 4.000 3.934 0.066 RESID 21 (K): C 178.513 178.513 177.780 0.733 RESID 21 (K): CA 57.700 57.700 58.355 -0.655 RESID 21 (K): CB 34.200 34.200 31.960 2.240 RESID 21 (K): H 7.601 7.601 8.630 -1.029 RESID 22 (D): N 114.320 114.320 115.207 -0.887 RESID 22 (D): HA 4.634 4.634 4.471 0.163 RESID 22 (D): C 178.039 178.039 177.667 0.372 RESID 22 (D): CA 52.908 52.908 54.155 -1.247 RESID 22 (D): CB 40.016 40.016 39.868 0.148 RESID 22 (D): H 8.241 8.241 8.253 -0.012 RESID 23 (G): N 109.478 109.478 109.322 0.156 RESID 23 (G): C 175.427 175.427 174.879 0.548 RESID 23 (G): CA 47.048 47.048 46.018 1.030 RESID 23 (G): H 7.680 7.680 8.205 -0.525 RESID 24 (D): N 121.007 121.007 119.854 1.153 RESID 24 (D): HA 4.500 4.500 4.588 -0.088 RESID 24 (D): C 177.660 177.660 177.789 -0.129 RESID 24 (D): CA 54.080 54.080 53.211 0.869 RESID 24 (D): CB 40.602 40.602 41.184 -0.583 RESID 24 (D): H 8.523 8.523 8.399 0.124 RESID 25 (G): N 112.961 112.961 109.513 3.448 RESID 25 (G): C 174.198 174.198 173.812 0.386 RESID 25 (G): CA 45.290 45.290 45.432 -0.142 RESID 25 (G): H 10.539 10.539 9.188 1.351 RESID 26 (T): N 112.593 112.593 110.412 2.181 RESID 26 (T): HA 5.560 5.560 5.089 0.471 RESID 26 (T): C 173.991 173.991 172.873 1.118 RESID 26 (T): CA 59.500 59.500 59.596 -0.096 RESID 26 (T): CB 73.299 73.299 72.772 0.527 RESID 26 (T): H 8.304 8.304 8.387 -0.083 RESID 27 (I): N 126.868 126.868 121.133 5.735 RESID 27 (I): HA 4.750 4.750 5.048 -0.298 RESID 27 (I): C 176.338 176.338 175.890 0.448 RESID 27 (I): CA 61.112 61.112 59.747 1.365 RESID 27 (I): CB 40.000 40.000 41.070 -1.070 RESID 27 (I): H 9.988 9.988 8.203 1.785 RESID 28 (T): N 116.237 116.237 121.417 -5.180 RESID 28 (T): HA 4.850 4.850 4.963 -0.113 RESID 28 (T): C 176.422 176.422 175.975 0.447 RESID 28 (T): CA 59.000 59.000 60.824 -1.824 RESID 28 (T): CB 72.713 72.713 71.481 1.232 RESID 28 (T): H 8.233 8.233 8.779 -0.546 RESID 29 (T): N 114.660 114.660 119.417 -4.757 RESID 29 (T): HA 3.800 3.800 3.988 -0.188 RESID 29 (T): C 177.772 177.772 176.623 1.149 RESID 29 (T): CA 66.767 66.767 67.425 -0.658 RESID 29 (T): CB 68.611 68.611 68.851 -0.240 RESID 29 (T): H 9.316 9.316 8.940 0.376 RESID 30 (K): N 121.300 121.300 121.184 0.116 RESID 30 (K): HA 4.128 4.128 4.016 0.112 RESID 30 (K): C 180.194 180.194 178.467 1.727 RESID 30 (K): CA 59.354 59.354 60.037 -0.683 RESID 30 (K): CB 32.164 32.164 31.949 0.215 RESID 30 (K): H 7.900 7.900 8.546 -0.646 RESID 31 (E): N 122.184 122.184 119.182 3.002 RESID 31 (E): HA 4.000 4.000 4.017 -0.017 RESID 31 (E): C 178.964 178.964 179.059 -0.095 RESID 31 (E): CA 59.940 59.940 59.815 0.126 RESID 31 (E): CB 29.820 29.820 29.379 0.441 RESID 31 (E): H 7.900 7.900 8.375 -0.475 RESID 32 (L): N 120.000 120.000 120.379 -0.379 RESID 32 (L): HA 4.150 4.150 4.149 0.001 RESID 32 (L): C 179.190 179.190 178.762 0.428 RESID 32 (L): CA 58.182 58.182 58.083 0.099 RESID 32 (L): CB 42.360 42.360 41.633 0.728 RESID 32 (L): H 8.600 8.600 8.036 0.564 RESID 33 (G): N 105.412 105.412 105.878 -0.466 RESID 33 (G): C 175.371 175.371 176.076 -0.705 RESID 33 (G): CA 48.806 48.806 47.775 1.032 RESID 33 (G): H 8.730 8.730 8.448 0.282 RESID 34 (T): N 118.762 118.762 119.303 -0.541 RESID 34 (T): HA 3.950 3.950 4.017 -0.067 RESID 34 (T): C 177.681 177.681 176.856 0.825 RESID 34 (T): CA 66.767 66.767 67.054 -0.287 RESID 34 (T): CB 69.197 69.197 68.482 0.715 RESID 34 (T): H 8.104 8.104 8.187 -0.083 RESID 35 (V): N 122.943 122.943 122.611 0.332 RESID 35 (V): HA 3.670 3.670 3.843 -0.173 RESID 35 (V): C 179.691 179.691 178.799 0.892 RESID 35 (V): CA 66.567 66.567 66.405 0.162 RESID 35 (V): CB 31.833 31.833 31.088 0.745 RESID 35 (V): H 8.230 8.230 7.787 0.443 RESID 36 (M): N 118.074 118.074 117.877 0.197 RESID 36 (M): HA 4.124 4.124 4.222 -0.098 RESID 36 (M): C 179.518 179.518 178.590 0.928 RESID 36 (M): CA 58.400 58.400 57.771 0.629 RESID 36 (M): CB 31.233 31.233 31.363 -0.130 RESID 36 (M): H 8.746 8.746 8.488 0.258 RESID 37 (R): N 118.931 118.931 120.804 -1.873 RESID 37 (R): HA 4.850 4.850 4.277 0.573 RESID 37 (R): C 181.608 181.608 179.439 2.169 RESID 37 (R): CA 59.354 59.354 59.479 -0.125 RESID 37 (R): CB 29.820 29.820 30.488 -0.668 RESID 37 (R): H 8.559 8.559 8.589 -0.030 RESID 38 (S): N 119.164 119.164 117.293 1.871 RESID 38 (S): HA 4.445 4.445 4.232 0.213 RESID 38 (S): C 175.212 175.212 175.788 -0.576 RESID 38 (S): CA 61.698 61.698 61.369 0.329 RESID 38 (S): CB 62.733 62.733 62.598 0.135 RESID 38 (S): H 8.075 8.075 8.523 -0.448 RESID 39 (L): N 120.667 120.667 120.213 0.454 RESID 39 (L): HA 4.230 4.230 4.427 -0.197 RESID 39 (L): C 177.740 177.740 177.562 0.178 RESID 39 (L): CA 54.303 54.303 54.956 -0.653 RESID 39 (L): CB 41.774 41.774 42.128 -0.354 RESID 39 (L): H 7.419 7.419 7.260 0.159 RESID 40 (G): N 107.175 107.175 106.295 0.880 RESID 40 (G): C 174.723 174.723 174.257 0.466 RESID 40 (G): CA 45.500 45.500 44.551 0.949 RESID 40 (G): H 7.900 7.900 8.182 -0.282 RESID 41 (Q): N 117.918 117.918 120.671 -2.753 RESID 41 (Q): HA 4.130 4.130 4.410 -0.280 RESID 41 (Q): C 174.428 174.428 176.267 -1.839 RESID 41 (Q): CA 55.000 55.000 54.145 0.855 RESID 41 (Q): CB 29.820 29.820 28.774 1.046 RESID 41 (Q): H 7.746 7.746 7.741 0.005 RESID 42 (N): N 119.000 119.000 124.665 -5.665 RESID 42 (N): HA 4.600 4.600 4.563 0.037 RESID 42 (N): H 8.250 8.250 8.621 -0.371 RESID 43 (P): HA 5.200 5.200 4.299 0.901 RESID 43 (P): C 177.909 177.909 176.328 1.581 RESID 43 (P): CA 62.284 62.284 64.405 -2.121 RESID 43 (P): CB 31.733 31.733 31.962 -0.229 RESID 44 (T): N 113.390 113.390 118.250 -4.860 RESID 44 (T): HA 4.450 4.450 4.428 0.022 RESID 44 (T): C 175.483 175.483 175.200 0.283 RESID 44 (T): CA 60.526 60.526 62.357 -1.831 RESID 44 (T): CB 71.541 71.541 68.780 2.761 RESID 44 (T): H 8.982 8.982 8.232 0.750 RESID 45 (E): N 120.632 120.632 121.389 -0.757 RESID 45 (E): HA 3.950 3.950 4.003 -0.053 RESID 45 (E): C 179.348 179.348 177.935 1.413 RESID 45 (E): CA 59.000 59.000 58.976 0.024 RESID 45 (E): CB 29.733 29.733 28.898 0.834 RESID 45 (E): H 8.854 8.854 8.707 0.147 RESID 46 (T): N 121.035 121.035 121.281 -0.246 RESID 46 (T): HA 4.121 4.121 4.412 -0.291 RESID 46 (T): C 175.463 175.463 176.857 -1.394 RESID 46 (T): CA 62.324 62.324 64.470 -2.146 RESID 46 (T): CB 70.088 70.088 68.150 1.938 RESID 46 (T): H 8.295 8.295 8.240 0.055 RESID 47 (G): N 111.232 111.232 108.522 2.710 RESID 47 (G): HA 3.937 3.937 4.062 -0.126 RESID 47 (G): C 174.998 174.998 177.088 -2.090 RESID 47 (G): CA 45.921 45.921 47.684 -1.763 RESID 47 (G): CB 29.820 29.820 29.276 0.544 RESID 47 (G): H 8.720 8.720 7.705 1.015 RESID 48 (A): N 124.417 124.417 121.530 2.887 RESID 48 (A): HA 4.282 4.282 3.944 0.338 RESID 48 (A): C 177.866 177.866 179.878 -2.012 RESID 48 (A): CA 53.825 53.825 55.655 -1.830 RESID 48 (A): CB 19.387 19.387 18.382 1.005 RESID 48 (A): H 8.365 8.365 7.584 0.781 RESID 49 (A): N 122.129 122.129 121.359 0.770 RESID 49 (A): HA 4.246 4.246 3.885 0.361 RESID 49 (A): C 178.647 178.647 180.254 -1.607 RESID 49 (A): CA 53.171 53.171 55.387 -2.216 RESID 49 (A): CB 16.149 16.149 18.607 -2.458 RESID 49 (A): H 8.318 8.318 7.689 0.629 RESID 50 (L): N 120.817 120.817 119.952 0.865 RESID 50 (L): HA 4.125 4.125 4.201 -0.076 RESID 50 (L): C 177.367 177.367 178.631 -1.264 RESID 50 (L): CA 55.726 55.726 57.126 -1.400 RESID 50 (L): CB 42.100 42.100 42.208 -0.108 RESID 50 (L): H 8.126 8.126 7.726 0.400 RESID 51 (S): N 116.273 116.273 115.113 1.160 RESID 51 (S): HA 4.057 4.057 4.087 -0.030 RESID 51 (S): C 175.939 175.939 176.841 -0.902 RESID 51 (S): CA 61.429 61.429 60.657 0.772 RESID 51 (S): CB 28.648 28.648 32.341 -3.693 RESID 51 (S): H 7.917 7.917 8.144 -0.227 RESID 52 (W): N 123.132 123.132 119.788 3.344 RESID 52 (W): HA 4.597 4.597 4.065 0.532 RESID 52 (W): C 178.377 178.377 177.829 0.548 RESID 52 (W): CA 61.665 61.665 61.221 0.444 RESID 52 (W): CB 29.388 29.388 29.178 0.210 RESID 52 (W): H 8.732 8.732 8.652 0.080 RESID 53 (Q): N 117.115 117.115 116.894 0.221 RESID 53 (Q): HA 3.969 3.969 3.977 -0.008 RESID 53 (Q): C 177.779 177.779 177.133 0.646 RESID 53 (Q): CA 59.332 59.332 58.638 0.695 RESID 53 (Q): CB 28.150 28.150 28.502 -0.352 RESID 53 (Q): H 8.480 8.480 7.767 0.713 RESID 54 (A): N 120.557 120.557 119.772 0.785 RESID 54 (A): HA 4.268 4.268 4.393 -0.125 RESID 54 (A): C 181.023 181.023 179.087 1.936 RESID 54 (A): CA 54.640 54.640 53.577 1.063 RESID 54 (A): CB 18.609 18.609 20.512 -1.903 RESID 54 (A): H 8.003 8.003 7.412 0.591 RESID 55 (A): N 122.442 122.442 119.822 2.620 RESID 55 (A): HA 4.117 4.117 4.300 -0.183 RESID 55 (A): C 179.069 179.069 177.133 1.936 RESID 55 (A): CA 55.478 55.478 52.247 3.231 RESID 55 (A): CB 18.235 18.235 18.297 -0.062 RESID 55 (A): H 8.283 8.283 7.592 0.691 RESID 56 (I): N 119.035 119.035 120.497 -1.462 RESID 56 (I): HA 3.811 3.811 4.077 -0.266 RESID 56 (I): C 177.968 177.968 176.747 1.221 RESID 56 (I): CA 65.950 65.950 62.643 3.307 RESID 56 (I): CB 38.315 38.315 39.214 -0.899 RESID 56 (I): H 8.682 8.682 7.633 1.049 RESID 57 (D): N 119.160 119.160 118.932 0.228 RESID 57 (D): HA 4.400 4.400 4.245 0.155 RESID 57 (D): C 179.117 179.117 176.123 2.994 RESID 57 (D): CA 53.690 53.690 56.539 -2.849 RESID 57 (D): CB 40.640 40.640 38.526 2.114 RESID 57 (D): H 8.393 8.393 8.200 0.193 RESID 58 (A): N 122.077 122.077 122.835 -0.758 RESID 58 (A): HA 4.500 4.500 4.410 0.090 RESID 58 (A): C 180.605 180.605 178.221 2.384 RESID 58 (A): CA 54.968 54.968 52.098 2.870 RESID 58 (A): CB 18.534 18.534 19.841 -1.307 RESID 58 (A): H 8.153 8.153 8.055 0.098 RESID 59 (A): N 123.120 123.120 121.789 1.331 RESID 59 (A): HA 4.046 4.046 3.937 0.109 RESID 59 (A): C 180.385 180.385 178.083 2.302 RESID 59 (A): CA 54.929 54.929 53.015 1.914 RESID 59 (A): H 8.807 8.807 8.113 0.694 RESID 60 (R): N 119.705 119.705 119.962 -0.257 RESID 60 (R): HA 3.988 3.988 4.214 -0.226 RESID 60 (R): C 179.348 179.348 177.336 2.012 RESID 60 (R): CA 59.608 59.608 57.026 2.582 RESID 60 (R): CB 30.295 30.295 30.564 -0.269 RESID 60 (R): H 8.674 8.674 8.777 -0.103 RESID 61 (Q): N 119.132 119.132 116.731 2.401 RESID 61 (Q): HA 4.096 4.096 3.987 0.109 RESID 61 (Q): C 177.615 177.615 174.562 3.053 RESID 61 (Q): CA 58.230 58.230 55.741 2.489 RESID 61 (Q): H 8.053 8.053 8.771 -0.718 RESID 62 (A): N 120.910 120.910 119.756 1.154 RESID 62 (A): HA 4.177 4.177 5.407 -1.230 RESID 62 (A): C 179.311 179.311 176.844 2.467 RESID 62 (A): CA 53.947 53.947 48.849 5.098 RESID 62 (A): CB 18.536 18.536 21.995 -3.459 RESID 62 (A): H 7.920 7.920 7.768 0.152 RESID 63 (K): N 117.863 117.863 122.573 -4.710 RESID 63 (K): HA 4.156 4.156 4.563 -0.407 RESID 63 (K): C 178.324 178.324 176.207 2.117 RESID 63 (K): CA 57.887 57.887 53.541 4.346 RESID 63 (K): CB 31.780 31.780 32.455 -0.675 RESID 63 (K): H 7.680 7.680 8.493 -0.813 RESID 64 (L): N 119.697 119.697 128.560 -8.863 RESID 64 (L): HA 4.193 4.193 4.680 -0.487 RESID 64 (L): C 178.459 178.459 178.286 0.173 RESID 64 (L): CA 56.443 56.443 54.327 2.116 RESID 64 (L): CB 42.161 42.161 43.428 -1.267 RESID 64 (L): H 7.895 7.895 8.509 -0.614 RESID 65 (M): N 117.184 117.184 119.887 -2.703 RESID 65 (M): HA 4.472 4.472 4.308 0.164 RESID 65 (M): C 177.053 177.053 175.881 1.172 RESID 65 (M): CA 55.889 55.889 60.689 -4.800 RESID 65 (M): CB 33.010 33.010 29.978 3.032 RESID 65 (M): H 7.958 7.958 9.285 -1.327 RESID 66 (G): HA 3.850 3.850 3.952 -0.102 RESID 66 (G): C 174.137 174.137 175.984 -1.847 RESID 66 (G): CA 45.590 45.590 48.042 -2.452 RESID 66 (G): CB 30.833 30.833 30.784 0.049 RESID 67 (S): N 115.622 115.622 113.692 1.930 RESID 67 (S): HA 4.472 4.472 4.114 0.358 RESID 67 (S): C 173.300 173.300 176.825 -3.525 RESID 67 (S): CA 58.182 58.182 61.295 -3.113 RESID 67 (S): CB 64.389 64.389 62.304 2.085 RESID 67 (S): H 8.127 8.127 8.499 -0.372 RESID 68 (A): N 131.351 131.351 123.311 8.040 RESID 68 (A): HA 4.200 4.200 3.934 0.266 RESID 68 (A): C 176.792 176.792 177.663 -0.871 RESID 68 (A): CA 54.116 54.116 55.035 -0.919 RESID 68 (A): CB 20.248 20.248 19.288 0.960 RESID 68 (A): H 7.984 7.984 7.547 0.437 RESID 69 (L): N 119.986 119.986 119.375 0.611 RESID 69 (L): HA 3.350 3.350 3.750 -0.400 RESID 69 (L): C 178.468 178.468 178.676 -0.208 RESID 69 (L): CA 57.919 57.919 58.077 -0.158 RESID 69 (L): CB 41.000 41.000 40.588 0.412 RESID 69 (L): H 9.062 9.062 7.425 1.637 RESID 70 (T): N 114.834 114.834 115.919 -1.085 RESID 70 (T): HA 4.100 4.100 4.029 0.071 RESID 70 (T): C 176.391 176.391 176.855 -0.464 RESID 70 (T): CA 61.833 61.833 66.333 -4.500 RESID 70 (T): CB 68.267 68.267 68.830 -0.563 RESID 70 (T): H 7.710 7.710 8.031 -0.321 RESID 71 (M): N 120.233 120.233 121.229 -0.996 RESID 71 (M): HA 3.850 3.850 3.965 -0.115 RESID 71 (M): C 178.145 178.145 177.589 0.556 RESID 71 (M): CA 58.768 58.768 58.498 0.270 RESID 71 (M): CB 31.233 31.233 32.213 -0.980 RESID 71 (M): H 7.034 7.034 7.967 -0.933 RESID 72 (M): N 118.621 118.621 115.875 2.746 RESID 72 (M): HA 3.800 3.800 4.397 -0.597 RESID 72 (M): C 178.930 178.930 177.073 1.857 RESID 72 (M): CA 56.500 56.500 56.575 -0.075 RESID 72 (M): CB 32.733 32.733 31.954 0.779 RESID 72 (M): H 7.839 7.839 7.815 0.024 RESID 73 (A): N 120.567 120.567 122.994 -2.427 RESID 73 (A): HA 4.135 4.135 4.094 0.041 RESID 73 (A): C 179.332 179.332 178.825 0.507 RESID 73 (A): CA 54.080 54.080 54.329 -0.249 RESID 73 (A): CB 18.453 18.453 18.689 -0.236 RESID 73 (A): H 8.240 8.240 7.958 0.282 RESID 74 (R): N 116.784 116.784 118.141 -1.357 RESID 74 (R): HA 4.137 4.137 4.045 0.092 RESID 74 (R): C 177.511 177.511 176.866 0.645 RESID 74 (R): CA 57.596 57.596 57.847 -0.251 RESID 74 (R): CB 30.406 30.406 30.398 0.007 RESID 74 (R): H 7.382 7.382 7.498 -0.116 RESID 75 (K): N 118.548 118.548 117.942 0.606 RESID 75 (K): HA 4.306 4.306 3.940 0.366 RESID 75 (K): C 176.937 176.937 175.497 1.440 RESID 75 (K): CA 55.000 55.000 56.616 -1.616 RESID 75 (K): CB 32.750 32.750 31.581 1.169 RESID 75 (K): H 7.732 7.732 8.226 -0.494 RESID 76 (M): N 120.367 120.367 116.700 3.667 RESID 76 (M): HA 4.443 4.443 4.270 0.173 RESID 76 (M): C 175.539 175.539 175.387 0.152 RESID 76 (M): CA 55.500 55.500 56.153 -0.653 RESID 76 (M): CB 32.733 32.733 32.602 0.132 RESID 76 (M): H 7.863 7.863 8.111 -0.247 N HA C CA CB H RESID 3 (Q): -0.325 0.312 -0.092 -3.175 0.130 0.167 RESID 4 (L): 2.375 0.505 0.880 -2.086 1.342 -0.191 RESID 5 (T): 1.667 0.096 1.587 -1.250 1.710 0.850 RESID 6 (E): -1.848 0.006 2.077 -0.593 -0.462 0.219 RESID 7 (E): 0.650 0.180 0.889 0.357 -0.038 0.073 RESID 8 (Q): 1.637 -0.202 -0.859 -0.629 1.087 -0.522 RESID 9 (I): 3.095 -0.359 0.303 1.634 0.447 0.693 RESID 10 (A): -1.937 0.243 1.819 0.106 -0.372 0.119 RESID 11 (E): -0.091 0.170 1.815 0.049 -0.623 -0.762 RESID 12 (F): 0.636 0.708 2.026 -1.601 -1.815 0.010 RESID 13 (K): 3.508 1.080 0.999 0.761 0.189 1.696 RESID 14 (E): 2.354 0.235 1.150 0.233 0.372 0.319 RESID 15 (A): 0.177 0.510 -0.527 0.430 -0.357 0.377 RESID 16 (F): 0.218 -0.633 1.525 2.378 1.590 0.158 RESID 17 (S): -1.195 0.963 -1.707 0.275 0.763 0.590 RESID 18 (L): -0.284 0.102 -1.403 -0.644 -0.166 0.316 RESID 19 (F): -4.499 0.228 -1.168 -1.047 2.904 -0.199 RESID 20 (D): -3.512 -0.150 0.314 -1.946 -0.122 -0.500 RESID 21 (K): 1.803 0.066 0.733 -0.655 2.240 -1.029 RESID 22 (D): -0.887 0.163 0.372 -1.247 0.148 -0.012 RESID 23 (G): 0.156 ----- 0.548 1.030 ----- -0.525 RESID 24 (D): 1.153 -0.088 -0.129 0.869 -0.583 0.124 RESID 25 (G): 3.448 ----- 0.386 -0.142 ----- 1.351 RESID 26 (T): 2.181 0.471 1.118 -0.096 0.527 -0.083 RESID 27 (I): 5.735 -0.298 0.448 1.365 -1.070 1.785 RESID 28 (T): -5.180 -0.113 0.447 -1.824 1.232 -0.546 RESID 29 (T): -4.757 -0.188 1.149 -0.658 -0.240 0.376 RESID 30 (K): 0.116 0.112 1.727 -0.683 0.215 -0.646 RESID 31 (E): 3.002 -0.017 -0.095 0.126 0.441 -0.475 RESID 32 (L): -0.379 0.001 0.428 0.099 0.728 0.564 RESID 33 (G): -0.466 ----- -0.705 1.032 ----- 0.282 RESID 34 (T): -0.541 -0.067 0.825 -0.287 0.715 -0.083 RESID 35 (V): 0.332 -0.173 0.892 0.162 0.745 0.443 RESID 36 (M): 0.197 -0.098 0.928 0.629 -0.130 0.258 RESID 37 (R): -1.873 0.573 2.169 -0.125 -0.668 -0.030 RESID 38 (S): 1.871 0.213 -0.576 0.329 0.135 -0.448 RESID 39 (L): 0.454 -0.197 0.178 -0.653 -0.354 0.159 RESID 40 (G): 0.880 ----- 0.466 0.949 ----- -0.282 RESID 41 (Q): -2.753 -0.280 -1.839 0.855 1.046 0.005 RESID 42 (N): -5.665 0.037 ----- ----- ----- -0.371 RESID 43 (P): ----- 0.901 1.581 -2.121 -0.229 ----- RESID 44 (T): -4.860 0.022 0.283 -1.831 2.761 0.750 RESID 45 (E): -0.757 -0.053 1.413 0.024 0.834 0.147 RESID 46 (T): -0.246 -0.291 -1.394 -2.146 1.938 0.055 RESID 47 (G): 2.710 -0.126 -2.090 -1.763 0.544 1.015 RESID 48 (A): 2.887 0.338 -2.012 -1.830 1.005 0.781 RESID 49 (A): 0.770 0.361 -1.607 -2.216 -2.458 0.629 RESID 50 (L): 0.865 -0.076 -1.264 -1.400 -0.108 0.400 RESID 51 (S): 1.160 -0.030 -0.902 0.772 -3.693 -0.227 RESID 52 (W): 3.344 0.532 0.548 0.444 0.210 0.080 RESID 53 (Q): 0.221 -0.008 0.646 0.695 -0.352 0.713 RESID 54 (A): 0.785 -0.125 1.936 1.063 -1.903 0.591 RESID 55 (A): 2.620 -0.183 1.936 3.231 -0.062 0.691 RESID 56 (I): -1.462 -0.266 1.221 3.307 -0.899 1.049 RESID 57 (D): 0.228 0.155 2.994 -2.849 2.114 0.193 RESID 58 (A): -0.758 0.090 2.384 2.870 -1.307 0.098 RESID 59 (A): 1.331 0.109 2.302 1.914 ----- 0.694 RESID 60 (R): -0.257 -0.226 2.012 2.582 -0.269 -0.103 RESID 61 (Q): 2.401 0.109 3.053 2.489 ----- -0.718 RESID 62 (A): 1.154 -1.230 2.467 5.098 -3.459 0.152 RESID 63 (K): -4.710 -0.407 2.117 4.346 -0.675 -0.813 RESID 64 (L): -8.863 -0.487 0.173 2.116 -1.267 -0.614 RESID 65 (M): -2.703 0.164 1.172 -4.800 3.032 -1.327 RESID 66 (G): ----- -0.102 -1.847 -2.452 0.049 ----- RESID 67 (S): 1.930 0.358 -3.525 -3.113 2.085 -0.372 RESID 68 (A): 8.040 0.266 -0.871 -0.919 0.960 0.437 RESID 69 (L): 0.611 -0.400 -0.208 -0.158 0.412 1.637 RESID 70 (T): -1.085 0.071 -0.464 -4.500 -0.563 -0.321 RESID 71 (M): -0.996 -0.115 0.556 0.270 -0.980 -0.933 RESID 72 (M): 2.746 -0.597 1.857 -0.075 0.779 0.024 RESID 73 (A): -2.427 0.041 0.507 -0.249 -0.236 0.282 RESID 74 (R): -1.357 0.092 0.645 -0.251 0.007 -0.116 RESID 75 (K): 0.606 0.366 1.440 -1.616 1.169 -0.494 RESID 76 (M): 3.667 0.173 0.152 -0.653 0.132 -0.247 DATA CS_STAT_INFO N RMS: 3.126 ppm Count: 93 Average Difference: 0.004 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 104 Average Difference: -0.078 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 96 Average Difference: -0.449 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.697 ppm Count: 97 Average Difference: 0.068 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 86 Average Difference: -0.141 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 93 Average Difference: -0.114 +/- 0.609 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.724 -0.108 RESID 2 (D): C 175.975 175.975 175.010 0.965 RESID 2 (D): CA 54.666 54.666 54.353 0.313 RESID 2 (D): CB 41.188 41.188 43.175 -1.987 RESID 3 (Q): N 119.995 119.995 124.015 -4.020 RESID 3 (Q): HA 4.383 4.383 4.443 -0.060 RESID 3 (Q): C 175.927 175.927 176.108 -0.181 RESID 3 (Q): CA 52.653 52.653 55.508 -2.856 RESID 3 (Q): CB 29.234 29.234 29.361 -0.127 RESID 3 (Q): H 8.414 8.414 8.416 -0.002 RESID 4 (L): N 123.586 123.586 126.319 -2.733 RESID 4 (L): HA 4.670 4.670 4.352 0.318 RESID 4 (L): C 177.983 177.983 176.954 1.029 RESID 4 (L): CA 54.666 54.666 55.656 -0.990 RESID 4 (L): CB 43.532 43.532 42.879 0.653 RESID 4 (L): H 8.352 8.352 8.466 -0.114 RESID 5 (T): N 113.292 113.292 114.246 -0.954 RESID 5 (T): HA 4.470 4.470 4.334 0.136 RESID 5 (T): C 175.729 175.729 174.276 1.453 RESID 5 (T): CA 60.526 60.526 61.161 -0.635 RESID 5 (T): CB 71.541 71.541 70.206 1.335 RESID 5 (T): H 8.735 8.735 8.007 0.728 RESID 6 (E): N 120.507 120.507 122.576 -2.069 RESID 6 (E): HA 3.991 3.991 3.930 0.061 RESID 6 (E): C 179.816 179.816 177.684 2.132 RESID 6 (E): CA 59.940 59.940 60.455 -0.515 RESID 6 (E): CB 29.234 29.234 29.691 -0.457 RESID 6 (E): H 9.060 9.060 8.858 0.202 RESID 7 (E): N 120.000 120.000 118.948 1.052 RESID 7 (E): HA 4.085 4.085 3.852 0.233 RESID 7 (E): C 179.588 179.588 178.440 1.148 RESID 7 (E): CA 59.940 59.940 59.732 0.208 RESID 7 (E): CB 28.833 28.833 28.958 -0.125 RESID 7 (E): H 8.770 8.770 8.365 0.405 RESID 8 (Q): N 120.798 120.798 119.386 1.412 RESID 8 (Q): HA 3.830 3.830 4.028 -0.198 RESID 8 (Q): C 178.179 178.179 178.806 -0.627 RESID 8 (Q): CA 58.320 58.320 59.011 -0.691 RESID 8 (Q): CB 29.233 29.233 28.224 1.009 RESID 8 (Q): H 7.755 7.755 8.310 -0.555 RESID 9 (I): N 119.028 119.028 116.337 2.691 RESID 9 (I): HA 3.600 3.600 3.973 -0.373 RESID 9 (I): C 178.147 178.147 177.843 0.304 RESID 9 (I): CA 66.620 66.620 64.897 1.723 RESID 9 (I): CB 37.652 37.652 37.359 0.293 RESID 9 (I): H 8.253 8.253 7.491 0.762 RESID 10 (A): N 120.587 120.587 122.477 -1.890 RESID 10 (A): HA 4.140 4.140 3.853 0.287 RESID 10 (A): C 181.279 181.279 179.453 1.826 RESID 10 (A): CA 55.252 55.252 55.138 0.114 RESID 10 (A): CB 17.500 17.500 17.818 -0.318 RESID 10 (A): H 8.051 8.051 7.894 0.157 RESID 11 (E): N 120.436 120.436 120.608 -0.172 RESID 11 (E): HA 4.195 4.195 4.298 -0.103 RESID 11 (E): C 180.542 180.542 178.840 1.702 RESID 11 (E): CA 59.354 59.354 59.199 0.155 RESID 11 (E): CB 29.234 29.234 29.916 -0.682 RESID 11 (E): H 7.795 7.795 8.600 -0.805 RESID 12 (F): N 120.654 120.654 119.811 0.843 RESID 12 (F): HA 5.050 5.050 4.471 0.579 RESID 12 (F): C 179.155 179.155 177.352 1.803 RESID 12 (F): CA 58.760 58.760 60.614 -1.854 RESID 12 (F): CB 37.000 37.000 38.764 -1.764 RESID 12 (F): H 8.541 8.541 8.283 0.258 RESID 13 (K): N 123.600 123.600 120.036 3.564 RESID 13 (K): HA 3.993 3.993 3.215 0.778 RESID 13 (K): C 179.523 179.523 178.445 1.078 RESID 13 (K): CA 59.940 59.940 59.105 0.835 RESID 13 (K): CB 31.733 31.733 31.601 0.132 RESID 13 (K): H 9.279 9.279 7.280 1.999 RESID 14 (E): N 121.150 121.150 119.286 1.864 RESID 14 (E): HA 4.121 4.121 3.813 0.308 RESID 14 (E): C 179.859 179.859 178.826 1.033 RESID 14 (E): CA 59.354 59.354 59.446 -0.092 RESID 14 (E): CB 29.733 29.733 29.453 0.280 RESID 14 (E): H 8.036 8.036 8.111 -0.075 RESID 15 (A): N 122.010 122.010 121.727 0.283 RESID 15 (A): HA 4.349 4.349 3.929 0.420 RESID 15 (A): C 178.785 178.785 179.332 -0.547 RESID 15 (A): CA 55.252 55.252 54.990 0.262 RESID 15 (A): CB 18.000 18.000 18.520 -0.520 RESID 15 (A): H 8.034 8.034 7.825 0.209 RESID 16 (F): N 119.032 119.032 118.743 0.289 RESID 16 (F): HA 3.300 3.300 3.636 -0.336 RESID 16 (F): C 178.534 178.534 177.256 1.278 RESID 16 (F): CA 62.000 62.000 60.000 2.000 RESID 16 (F): CB 40.000 40.000 38.632 1.368 RESID 16 (F): H 8.633 8.633 8.322 0.311 RESID 17 (S): N 113.786 113.786 114.625 -0.839 RESID 17 (S): HA 4.100 4.100 3.220 0.880 RESID 17 (S): C 174.639 174.639 175.972 -1.333 RESID 17 (S): CA 61.500 61.500 61.356 0.144 RESID 17 (S): CB 63.500 63.500 62.980 0.520 RESID 17 (S): H 8.215 8.215 8.062 0.153 RESID 18 (L): N 120.113 120.113 119.434 0.679 RESID 18 (L): HA 3.880 3.880 3.777 0.103 RESID 18 (L): C 177.151 177.151 178.792 -1.641 RESID 18 (L): CA 56.500 56.500 57.480 -0.980 RESID 18 (L): CB 41.500 41.500 41.748 -0.248 RESID 18 (L): H 7.417 7.417 7.440 -0.023 RESID 19 (F): N 112.070 112.070 116.987 -4.917 RESID 19 (F): HA 4.400 4.400 4.234 0.166 RESID 19 (F): C 175.699 175.699 177.079 -1.380 RESID 19 (F): CA 58.400 58.400 59.512 -1.112 RESID 19 (F): CB 41.900 41.900 38.901 2.999 RESID 19 (F): H 7.043 7.043 7.409 -0.366 RESID 20 (D): N 116.223 116.223 119.787 -3.564 RESID 20 (D): HA 4.600 4.600 4.685 -0.085 RESID 20 (D): C 177.625 177.625 177.724 -0.099 RESID 20 (D): CA 52.322 52.322 53.624 -1.302 RESID 20 (D): CB 39.430 39.430 38.967 0.463 RESID 20 (D): H 7.484 7.484 7.875 -0.391 RESID 21 (K): N 124.544 124.544 123.089 1.455 RESID 21 (K): HA 4.000 4.000 3.936 0.064 RESID 21 (K): C 178.513 178.513 178.096 0.417 RESID 21 (K): CA 57.700 57.700 58.322 -0.622 RESID 21 (K): CB 34.200 34.200 31.894 2.306 RESID 21 (K): H 7.601 7.601 8.665 -1.064 RESID 22 (D): N 114.320 114.320 117.760 -3.440 RESID 22 (D): HA 4.634 4.634 4.429 0.205 RESID 22 (D): C 178.039 178.039 177.223 0.816 RESID 22 (D): CA 52.908 52.908 54.877 -1.969 RESID 22 (D): CB 40.016 40.016 40.733 -0.717 RESID 22 (D): H 8.241 8.241 8.182 0.059 RESID 23 (G): N 109.478 109.478 107.776 1.702 RESID 23 (G): C 175.427 175.427 175.091 0.336 RESID 23 (G): CA 47.048 47.048 46.007 1.042 RESID 23 (G): H 7.680 7.680 7.826 -0.146 RESID 24 (D): N 121.007 121.007 119.747 1.260 RESID 24 (D): HA 4.500 4.500 4.623 -0.123 RESID 24 (D): C 177.660 177.660 177.595 0.065 RESID 24 (D): CA 54.080 54.080 53.331 0.749 RESID 24 (D): CB 40.602 40.602 41.348 -0.746 RESID 24 (D): H 8.523 8.523 8.129 0.394 RESID 25 (G): N 112.961 112.961 109.570 3.391 RESID 25 (G): C 174.198 174.198 173.741 0.457 RESID 25 (G): CA 45.290 45.290 45.434 -0.144 RESID 25 (G): H 10.539 10.539 8.910 1.629 RESID 26 (T): N 112.593 112.593 111.374 1.219 RESID 26 (T): HA 5.560 5.560 5.398 0.162 RESID 26 (T): C 173.991 173.991 173.135 0.856 RESID 26 (T): CA 59.500 59.500 60.153 -0.653 RESID 26 (T): CB 73.299 73.299 72.374 0.925 RESID 26 (T): H 8.304 8.304 8.450 -0.146 RESID 27 (I): N 126.868 126.868 121.992 4.876 RESID 27 (I): HA 4.750 4.750 4.462 0.288 RESID 27 (I): C 176.338 176.338 175.124 1.214 RESID 27 (I): CA 61.112 61.112 60.646 0.466 RESID 27 (I): CB 40.000 40.000 39.314 0.686 RESID 27 (I): H 9.988 9.988 8.459 1.529 RESID 28 (T): N 116.237 116.237 122.345 -6.108 RESID 28 (T): HA 4.850 4.850 4.908 -0.058 RESID 28 (T): C 176.422 176.422 176.364 0.058 RESID 28 (T): CA 59.000 59.000 60.736 -1.736 RESID 28 (T): CB 72.713 72.713 71.691 1.022 RESID 28 (T): H 8.233 8.233 8.906 -0.673 RESID 29 (T): N 114.660 114.660 117.158 -2.498 RESID 29 (T): HA 3.800 3.800 3.878 -0.078 RESID 29 (T): C 177.772 177.772 176.511 1.261 RESID 29 (T): CA 66.767 66.767 67.138 -0.371 RESID 29 (T): CB 68.611 68.611 68.499 0.112 RESID 29 (T): H 9.316 9.316 8.998 0.318 RESID 30 (K): N 121.300 121.300 120.399 0.901 RESID 30 (K): HA 4.128 4.128 4.099 0.029 RESID 30 (K): C 180.194 180.194 178.813 1.381 RESID 30 (K): CA 59.354 59.354 60.140 -0.786 RESID 30 (K): CB 32.164 32.164 32.055 0.109 RESID 30 (K): H 7.900 7.900 8.523 -0.623 RESID 31 (E): N 122.184 122.184 120.185 1.999 RESID 31 (E): HA 4.000 4.000 4.029 -0.029 RESID 31 (E): C 178.964 178.964 178.965 -0.001 RESID 31 (E): CA 59.940 59.940 59.400 0.540 RESID 31 (E): CB 29.820 29.820 29.332 0.488 RESID 31 (E): H 7.900 7.900 8.121 -0.221 RESID 32 (L): N 120.000 120.000 120.568 -0.568 RESID 32 (L): HA 4.150 4.150 4.157 -0.007 RESID 32 (L): C 179.190 179.190 178.784 0.406 RESID 32 (L): CA 58.182 58.182 58.040 0.142 RESID 32 (L): CB 42.360 42.360 41.662 0.698 RESID 32 (L): H 8.600 8.600 8.344 0.256 RESID 33 (G): N 105.412 105.412 105.941 -0.529 RESID 33 (G): C 175.371 175.371 175.967 -0.596 RESID 33 (G): CA 48.806 48.806 47.859 0.947 RESID 33 (G): H 8.730 8.730 8.657 0.073 RESID 34 (T): N 118.762 118.762 119.021 -0.259 RESID 34 (T): HA 3.950 3.950 4.004 -0.054 RESID 34 (T): C 177.681 177.681 176.484 1.197 RESID 34 (T): CA 66.767 66.767 67.680 -0.913 RESID 34 (T): CB 69.197 69.197 68.461 0.736 RESID 34 (T): H 8.104 8.104 8.025 0.079 RESID 35 (V): N 122.943 122.943 121.734 1.209 RESID 35 (V): HA 3.670 3.670 3.715 -0.045 RESID 35 (V): C 179.691 179.691 178.175 1.516 RESID 35 (V): CA 66.567 66.567 66.676 -0.109 RESID 35 (V): CB 31.833 31.833 31.356 0.477 RESID 35 (V): H 8.230 8.230 7.648 0.582 RESID 36 (M): N 118.074 118.074 116.792 1.282 RESID 36 (M): HA 4.124 4.124 4.222 -0.098 RESID 36 (M): C 179.518 179.518 178.084 1.434 RESID 36 (M): CA 58.400 58.400 57.575 0.826 RESID 36 (M): CB 31.233 31.233 31.345 -0.112 RESID 36 (M): H 8.746 8.746 8.541 0.205 RESID 37 (R): N 118.931 118.931 119.353 -0.422 RESID 37 (R): HA 4.850 4.850 4.413 0.437 RESID 37 (R): C 181.608 181.608 178.589 3.019 RESID 37 (R): CA 59.354 59.354 58.255 1.099 RESID 37 (R): CB 29.820 29.820 31.127 -1.307 RESID 37 (R): H 8.559 8.559 8.061 0.498 RESID 38 (S): N 119.164 119.164 115.957 3.207 RESID 38 (S): HA 4.445 4.445 4.206 0.239 RESID 38 (S): C 175.212 175.212 176.277 -1.065 RESID 38 (S): CA 61.698 61.698 60.945 0.753 RESID 38 (S): CB 62.733 62.733 62.700 0.033 RESID 38 (S): H 8.075 8.075 8.534 -0.459 RESID 39 (L): N 120.667 120.667 119.453 1.214 RESID 39 (L): HA 4.230 4.230 4.195 0.035 RESID 39 (L): C 177.740 177.740 177.659 0.081 RESID 39 (L): CA 54.303 54.303 55.713 -1.410 RESID 39 (L): CB 41.774 41.774 42.524 -0.750 RESID 39 (L): H 7.419 7.419 7.473 -0.054 RESID 40 (G): N 107.175 107.175 106.555 0.620 RESID 40 (G): C 174.723 174.723 173.239 1.484 RESID 40 (G): CA 45.500 45.500 44.597 0.903 RESID 40 (G): H 7.900 7.900 8.355 -0.455 RESID 41 (Q): N 117.918 117.918 118.818 -0.900 RESID 41 (Q): HA 4.130 4.130 4.581 -0.451 RESID 41 (Q): C 174.428 174.428 174.070 0.358 RESID 41 (Q): CA 55.000 55.000 54.040 0.960 RESID 41 (Q): CB 29.820 29.820 32.179 -2.359 RESID 41 (Q): H 7.746 7.746 7.943 -0.197 RESID 42 (N): N 119.000 119.000 120.474 -1.474 RESID 42 (N): HA 4.600 4.600 5.094 -0.494 RESID 42 (N): H 8.250 8.250 8.626 -0.376 RESID 43 (P): HA 5.200 5.200 4.724 0.476 RESID 43 (P): C 177.909 177.909 175.961 1.948 RESID 43 (P): CA 62.284 62.284 62.495 -0.211 RESID 43 (P): CB 31.733 31.733 32.498 -0.766 RESID 44 (T): N 113.390 113.390 115.069 -1.679 RESID 44 (T): HA 4.450 4.450 4.591 -0.141 RESID 44 (T): C 175.483 175.483 175.320 0.163 RESID 44 (T): CA 60.526 60.526 61.191 -0.664 RESID 44 (T): CB 71.541 71.541 71.560 -0.019 RESID 44 (T): H 8.982 8.982 8.261 0.721 RESID 45 (E): N 120.632 120.632 126.247 -5.615 RESID 45 (E): HA 3.950 3.950 3.937 0.013 RESID 45 (E): C 179.348 179.348 178.086 1.262 RESID 45 (E): CA 59.000 59.000 59.573 -0.573 RESID 45 (E): CB 29.733 29.733 28.748 0.985 RESID 45 (E): H 8.854 8.854 8.952 -0.098 RESID 46 (T): N 121.035 121.035 124.084 -3.049 RESID 46 (T): HA 4.121 4.121 3.924 0.197 RESID 46 (T): C 175.463 175.463 176.919 -1.456 RESID 46 (T): CA 62.324 62.324 65.583 -3.259 RESID 46 (T): CB 70.088 70.088 67.553 2.535 RESID 46 (T): H 8.295 8.295 8.534 -0.239 RESID 47 (G): N 111.232 111.232 106.199 5.033 RESID 47 (G): HA 3.937 3.937 4.015 -0.078 RESID 47 (G): C 174.998 174.998 177.456 -2.458 RESID 47 (G): CA 45.921 45.921 47.919 -1.998 RESID 47 (G): CB 29.820 29.820 29.188 0.632 RESID 47 (G): H 8.720 8.720 8.207 0.513 RESID 48 (A): N 124.417 124.417 122.059 2.358 RESID 48 (A): HA 4.282 4.282 3.946 0.336 RESID 48 (A): C 177.866 177.866 179.913 -2.047 RESID 48 (A): CA 53.825 53.825 55.293 -1.468 RESID 48 (A): CB 19.387 19.387 18.509 0.878 RESID 48 (A): H 8.365 8.365 7.517 0.848 RESID 49 (A): N 122.129 122.129 119.608 2.521 RESID 49 (A): HA 4.246 4.246 3.861 0.385 RESID 49 (A): C 178.647 178.647 179.827 -1.180 RESID 49 (A): CA 53.171 53.171 55.268 -2.097 RESID 49 (A): CB 16.149 16.149 18.565 -2.416 RESID 49 (A): H 8.318 8.318 8.815 -0.497 RESID 50 (L): N 120.817 120.817 121.000 -0.183 RESID 50 (L): HA 4.125 4.125 4.245 -0.120 RESID 50 (L): C 177.367 177.367 178.681 -1.314 RESID 50 (L): CA 55.726 55.726 57.298 -1.572 RESID 50 (L): CB 42.100 42.100 42.105 -0.005 RESID 50 (L): H 8.126 8.126 7.563 0.563 RESID 51 (S): N 116.273 116.273 115.770 0.503 RESID 51 (S): HA 4.057 4.057 4.167 -0.110 RESID 51 (S): C 175.939 175.939 177.383 -1.444 RESID 51 (S): CA 61.429 61.429 60.956 0.473 RESID 51 (S): CB 28.648 28.648 32.182 -3.534 RESID 51 (S): H 7.917 7.917 7.799 0.118 RESID 52 (W): N 123.132 123.132 120.416 2.716 RESID 52 (W): HA 4.597 4.597 4.074 0.523 RESID 52 (W): C 178.377 178.377 178.426 -0.049 RESID 52 (W): CA 61.665 61.665 61.384 0.281 RESID 52 (W): CB 29.388 29.388 29.142 0.246 RESID 52 (W): H 8.732 8.732 8.570 0.162 RESID 53 (Q): N 117.115 117.115 118.287 -1.172 RESID 53 (Q): HA 3.969 3.969 3.967 0.002 RESID 53 (Q): C 177.779 177.779 177.308 0.471 RESID 53 (Q): CA 59.332 59.332 58.697 0.635 RESID 53 (Q): CB 28.150 28.150 28.483 -0.333 RESID 53 (Q): H 8.480 8.480 7.716 0.764 RESID 54 (A): N 120.557 120.557 121.515 -0.958 RESID 54 (A): HA 4.268 4.268 4.089 0.179 RESID 54 (A): C 181.023 181.023 178.742 2.281 RESID 54 (A): CA 54.640 54.640 54.391 0.249 RESID 54 (A): CB 18.609 18.609 19.517 -0.908 RESID 54 (A): H 8.003 8.003 7.697 0.305 RESID 55 (A): N 122.442 122.442 117.677 4.765 RESID 55 (A): HA 4.117 4.117 4.308 -0.191 RESID 55 (A): C 179.069 179.069 178.347 0.722 RESID 55 (A): CA 55.478 55.478 52.977 2.501 RESID 55 (A): CB 18.235 18.235 19.958 -1.723 RESID 55 (A): H 8.283 8.283 7.569 0.714 RESID 56 (I): N 119.035 119.035 120.890 -1.855 RESID 56 (I): HA 3.811 3.811 3.663 0.148 RESID 56 (I): C 177.968 177.968 174.978 2.990 RESID 56 (I): CA 65.950 65.950 63.686 2.264 RESID 56 (I): CB 38.315 38.315 36.743 1.572 RESID 56 (I): H 8.682 8.682 8.029 0.653 RESID 57 (D): N 119.160 119.160 119.321 -0.161 RESID 57 (D): HA 4.400 4.400 4.594 -0.194 RESID 57 (D): C 179.117 179.117 175.437 3.680 RESID 57 (D): CA 53.690 53.690 54.515 -0.825 RESID 57 (D): CB 40.640 40.640 40.987 -0.347 RESID 57 (D): H 8.393 8.393 8.317 0.076 RESID 58 (A): N 122.077 122.077 123.401 -1.324 RESID 58 (A): HA 4.500 4.500 4.333 0.167 RESID 58 (A): C 180.605 180.605 178.891 1.714 RESID 58 (A): CA 54.968 54.968 52.338 2.630 RESID 58 (A): CB 18.534 18.534 18.895 -0.361 RESID 58 (A): H 8.153 8.153 8.393 -0.240 RESID 59 (A): N 123.120 123.120 121.066 2.054 RESID 59 (A): HA 4.046 4.046 3.866 0.180 RESID 59 (A): C 180.385 180.385 177.843 2.542 RESID 59 (A): CA 54.929 54.929 52.518 2.411 RESID 59 (A): H 8.807 8.807 8.016 0.791 RESID 60 (R): N 119.705 119.705 120.109 -0.404 RESID 60 (R): HA 3.988 3.988 4.242 -0.254 RESID 60 (R): C 179.348 179.348 176.852 2.496 RESID 60 (R): CA 59.608 59.608 55.577 4.031 RESID 60 (R): CB 30.295 30.295 29.988 0.307 RESID 60 (R): H 8.674 8.674 8.218 0.456 RESID 61 (Q): N 119.132 119.132 116.620 2.512 RESID 61 (Q): HA 4.096 4.096 4.095 0.001 RESID 61 (Q): C 177.615 177.615 174.217 3.398 RESID 61 (Q): CA 58.230 58.230 55.969 2.261 RESID 61 (Q): H 8.053 8.053 8.340 -0.287 RESID 62 (A): N 120.910 120.910 117.727 3.183 RESID 62 (A): HA 4.177 4.177 5.207 -1.030 RESID 62 (A): C 179.311 179.311 176.586 2.725 RESID 62 (A): CA 53.947 53.947 48.734 5.213 RESID 62 (A): CB 18.536 18.536 22.340 -3.804 RESID 62 (A): H 7.920 7.920 7.271 0.649 RESID 63 (K): N 117.863 117.863 122.635 -4.772 RESID 63 (K): HA 4.156 4.156 4.968 -0.812 RESID 63 (K): C 178.324 178.324 175.827 2.497 RESID 63 (K): CA 57.887 57.887 53.048 4.839 RESID 63 (K): CB 31.780 31.780 32.852 -1.072 RESID 63 (K): H 7.680 7.680 8.382 -0.702 RESID 64 (L): N 119.697 119.697 127.430 -7.733 RESID 64 (L): HA 4.193 4.193 4.549 -0.356 RESID 64 (L): C 178.459 178.459 178.515 -0.056 RESID 64 (L): CA 56.443 56.443 53.157 3.286 RESID 64 (L): CB 42.161 42.161 43.525 -1.364 RESID 64 (L): H 7.895 7.895 8.210 -0.315 RESID 65 (M): N 117.184 117.184 117.728 -0.544 RESID 65 (M): HA 4.472 4.472 4.080 0.392 RESID 65 (M): C 177.053 177.053 176.035 1.018 RESID 65 (M): CA 55.889 55.889 59.227 -3.338 RESID 65 (M): CB 33.010 33.010 29.126 3.884 RESID 65 (M): H 7.958 7.958 7.705 0.253 RESID 66 (G): HA 3.850 3.850 4.008 -0.158 RESID 66 (G): C 174.137 174.137 176.248 -2.111 RESID 66 (G): CA 45.590 45.590 47.748 -2.158 RESID 66 (G): CB 30.833 30.833 31.074 -0.241 RESID 67 (S): N 115.622 115.622 114.795 0.827 RESID 67 (S): HA 4.472 4.472 4.082 0.390 RESID 67 (S): C 173.300 173.300 176.837 -3.537 RESID 67 (S): CA 58.182 58.182 61.706 -3.524 RESID 67 (S): CB 64.389 64.389 62.532 1.857 RESID 67 (S): H 8.127 8.127 8.415 -0.288 RESID 68 (A): N 131.351 131.351 123.944 7.407 RESID 68 (A): HA 4.200 4.200 4.030 0.170 RESID 68 (A): C 176.792 176.792 177.063 -0.271 RESID 68 (A): CA 54.116 54.116 55.423 -1.308 RESID 68 (A): CB 20.248 20.248 19.439 0.809 RESID 68 (A): H 7.984 7.984 8.290 -0.306 RESID 69 (L): N 119.986 119.986 119.408 0.578 RESID 69 (L): HA 3.350 3.350 3.947 -0.597 RESID 69 (L): C 178.468 178.468 178.418 0.050 RESID 69 (L): CA 57.919 57.919 58.489 -0.570 RESID 69 (L): CB 41.000 41.000 41.703 -0.702 RESID 69 (L): H 9.062 9.062 7.741 1.321 RESID 70 (T): N 114.834 114.834 115.575 -0.741 RESID 70 (T): HA 4.100 4.100 3.850 0.250 RESID 70 (T): C 176.391 176.391 176.941 -0.550 RESID 70 (T): CA 61.833 61.833 66.731 -4.898 RESID 70 (T): CB 68.267 68.267 68.620 -0.353 RESID 70 (T): H 7.710 7.710 8.503 -0.793 RESID 71 (M): N 120.233 120.233 119.403 0.830 RESID 71 (M): HA 3.850 3.850 4.169 -0.319 RESID 71 (M): C 178.145 178.145 177.336 0.809 RESID 71 (M): CA 58.768 58.768 58.189 0.579 RESID 71 (M): CB 31.233 31.233 32.435 -1.202 RESID 71 (M): H 7.034 7.034 8.218 -1.184 RESID 72 (M): N 118.621 118.621 119.021 -0.400 RESID 72 (M): HA 3.800 3.800 4.364 -0.564 RESID 72 (M): C 178.930 178.930 176.875 2.055 RESID 72 (M): CA 56.500 56.500 56.934 -0.434 RESID 72 (M): CB 32.733 32.733 32.262 0.471 RESID 72 (M): H 7.839 7.839 7.295 0.544 RESID 73 (A): N 120.567 120.567 120.811 -0.244 RESID 73 (A): HA 4.135 4.135 4.416 -0.281 RESID 73 (A): C 179.332 179.332 178.135 1.197 RESID 73 (A): CA 54.080 54.080 52.159 1.921 RESID 73 (A): CB 18.453 18.453 17.693 0.760 RESID 73 (A): H 8.240 8.240 7.578 0.662 RESID 74 (R): N 116.784 116.784 117.721 -0.937 RESID 74 (R): HA 4.137 4.137 4.287 -0.150 RESID 74 (R): C 177.511 177.511 176.704 0.807 RESID 74 (R): CA 57.596 57.596 56.689 0.907 RESID 74 (R): CB 30.406 30.406 30.865 -0.459 RESID 74 (R): H 7.382 7.382 7.849 -0.467 RESID 75 (K): N 118.548 118.548 119.827 -1.279 RESID 75 (K): HA 4.306 4.306 4.379 -0.073 RESID 75 (K): C 176.937 176.937 175.432 1.505 RESID 75 (K): CA 55.000 55.000 56.773 -1.773 RESID 75 (K): CB 32.750 32.750 33.047 -0.297 RESID 75 (K): H 7.732 7.732 7.479 0.253 RESID 76 (M): N 120.367 120.367 121.270 -0.903 RESID 76 (M): HA 4.443 4.443 4.618 -0.175 RESID 76 (M): C 175.539 175.539 176.669 -1.130 RESID 76 (M): CA 55.500 55.500 56.215 -0.715 RESID 76 (M): CB 32.733 32.733 33.314 -0.581 RESID 76 (M): H 7.863 7.863 8.330 -0.467 N HA C CA CB H RESID 3 (Q): -4.020 -0.060 -0.181 -2.856 -0.127 -0.002 RESID 4 (L): -2.733 0.318 1.029 -0.990 0.653 -0.114 RESID 5 (T): -0.954 0.136 1.453 -0.635 1.335 0.728 RESID 6 (E): -2.069 0.061 2.132 -0.515 -0.457 0.202 RESID 7 (E): 1.052 0.233 1.148 0.208 -0.125 0.405 RESID 8 (Q): 1.412 -0.198 -0.627 -0.691 1.009 -0.555 RESID 9 (I): 2.691 -0.373 0.304 1.723 0.293 0.762 RESID 10 (A): -1.890 0.287 1.826 0.114 -0.318 0.157 RESID 11 (E): -0.172 -0.103 1.702 0.155 -0.682 -0.805 RESID 12 (F): 0.843 0.579 1.803 -1.854 -1.764 0.258 RESID 13 (K): 3.564 0.778 1.078 0.835 0.132 1.999 RESID 14 (E): 1.864 0.308 1.033 -0.092 0.280 -0.075 RESID 15 (A): 0.283 0.420 -0.547 0.262 -0.520 0.209 RESID 16 (F): 0.289 -0.336 1.278 2.000 1.368 0.311 RESID 17 (S): -0.839 0.880 -1.333 0.144 0.520 0.153 RESID 18 (L): 0.679 0.103 -1.641 -0.980 -0.248 -0.023 RESID 19 (F): -4.917 0.166 -1.380 -1.112 2.999 -0.366 RESID 20 (D): -3.564 -0.085 -0.099 -1.302 0.463 -0.391 RESID 21 (K): 1.455 0.064 0.417 -0.622 2.306 -1.064 RESID 22 (D): -3.440 0.205 0.816 -1.969 -0.717 0.059 RESID 23 (G): 1.702 ----- 0.336 1.042 ----- -0.146 RESID 24 (D): 1.260 -0.123 0.065 0.749 -0.746 0.394 RESID 25 (G): 3.391 ----- 0.457 -0.144 ----- 1.629 RESID 26 (T): 1.219 0.162 0.856 -0.653 0.925 -0.146 RESID 27 (I): 4.876 0.288 1.214 0.466 0.686 1.529 RESID 28 (T): -6.108 -0.058 0.058 -1.736 1.022 -0.673 RESID 29 (T): -2.498 -0.078 1.261 -0.371 0.112 0.318 RESID 30 (K): 0.901 0.029 1.381 -0.786 0.109 -0.623 RESID 31 (E): 1.999 -0.029 -0.001 0.540 0.488 -0.221 RESID 32 (L): -0.568 -0.007 0.406 0.142 0.698 0.256 RESID 33 (G): -0.529 ----- -0.596 0.947 ----- 0.073 RESID 34 (T): -0.259 -0.054 1.197 -0.913 0.736 0.079 RESID 35 (V): 1.209 -0.045 1.516 -0.109 0.477 0.582 RESID 36 (M): 1.282 -0.098 1.434 0.826 -0.112 0.205 RESID 37 (R): -0.422 0.437 3.019 1.099 -1.307 0.498 RESID 38 (S): 3.207 0.239 -1.065 0.753 0.033 -0.459 RESID 39 (L): 1.214 0.035 0.081 -1.410 -0.750 -0.054 RESID 40 (G): 0.620 ----- 1.484 0.903 ----- -0.455 RESID 41 (Q): -0.900 -0.451 0.358 0.960 -2.359 -0.197 RESID 42 (N): -1.474 -0.494 ----- ----- ----- -0.376 RESID 43 (P): ----- 0.476 1.948 -0.211 -0.766 ----- RESID 44 (T): -1.679 -0.141 0.163 -0.664 -0.019 0.721 RESID 45 (E): -5.615 0.013 1.262 -0.573 0.985 -0.098 RESID 46 (T): -3.049 0.197 -1.456 -3.259 2.535 -0.239 RESID 47 (G): 5.033 -0.078 -2.458 -1.998 0.632 0.513 RESID 48 (A): 2.358 0.336 -2.047 -1.468 0.878 0.848 RESID 49 (A): 2.521 0.385 -1.180 -2.097 -2.416 -0.497 RESID 50 (L): -0.183 -0.120 -1.314 -1.572 -0.005 0.563 RESID 51 (S): 0.503 -0.110 -1.444 0.473 -3.534 0.118 RESID 52 (W): 2.716 0.523 -0.049 0.281 0.246 0.162 RESID 53 (Q): -1.172 0.002 0.471 0.635 -0.333 0.764 RESID 54 (A): -0.958 0.179 2.281 0.249 -0.908 0.305 RESID 55 (A): 4.765 -0.191 0.722 2.501 -1.723 0.714 RESID 56 (I): -1.855 0.148 2.990 2.264 1.572 0.653 RESID 57 (D): -0.161 -0.194 3.680 -0.825 -0.347 0.076 RESID 58 (A): -1.324 0.167 1.714 2.630 -0.361 -0.240 RESID 59 (A): 2.054 0.180 2.542 2.411 ----- 0.791 RESID 60 (R): -0.404 -0.254 2.496 4.031 0.307 0.456 RESID 61 (Q): 2.512 0.001 3.398 2.261 ----- -0.287 RESID 62 (A): 3.183 -1.030 2.725 5.213 -3.804 0.649 RESID 63 (K): -4.772 -0.812 2.497 4.839 -1.072 -0.702 RESID 64 (L): -7.733 -0.356 -0.056 3.286 -1.364 -0.315 RESID 65 (M): -0.544 0.392 1.018 -3.338 3.884 0.253 RESID 66 (G): ----- -0.158 -2.111 -2.158 -0.241 ----- RESID 67 (S): 0.827 0.390 -3.537 -3.524 1.857 -0.288 RESID 68 (A): 7.407 0.170 -0.271 -1.308 0.809 -0.306 RESID 69 (L): 0.578 -0.597 0.050 -0.570 -0.702 1.321 RESID 70 (T): -0.741 0.250 -0.550 -4.898 -0.353 -0.793 RESID 71 (M): 0.830 -0.319 0.809 0.579 -1.202 -1.184 RESID 72 (M): -0.400 -0.564 2.055 -0.434 0.471 0.544 RESID 73 (A): -0.244 -0.281 1.197 1.921 0.760 0.662 RESID 74 (R): -0.937 -0.150 0.807 0.907 -0.459 -0.467 RESID 75 (K): -1.279 -0.073 1.505 -1.773 -0.297 0.253 RESID 76 (M): -0.903 -0.175 -1.130 -0.715 -0.581 -0.467 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 93 Average Difference: 0.058 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 104 Average Difference: -0.061 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.445 ppm Count: 96 Average Difference: -0.534 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 97 Average Difference: -0.015 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 86 Average Difference: -0.013 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 93 Average Difference: -0.126 +/- 0.620 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.369 0.247 RESID 2 (D): C 175.975 175.975 175.651 0.324 RESID 2 (D): CA 54.666 54.666 54.603 0.063 RESID 2 (D): CB 41.188 41.188 40.647 0.541 RESID 3 (Q): N 119.995 119.995 116.275 3.720 RESID 3 (Q): HA 4.383 4.383 4.120 0.263 RESID 3 (Q): C 175.927 175.927 176.381 -0.454 RESID 3 (Q): CA 52.653 52.653 56.491 -3.838 RESID 3 (Q): CB 29.234 29.234 28.983 0.251 RESID 3 (Q): H 8.414 8.414 8.131 0.283 RESID 4 (L): N 123.586 123.586 119.421 4.165 RESID 4 (L): HA 4.670 4.670 4.231 0.439 RESID 4 (L): C 177.983 177.983 177.309 0.674 RESID 4 (L): CA 54.666 54.666 56.580 -1.914 RESID 4 (L): CB 43.532 43.532 41.979 1.553 RESID 4 (L): H 8.352 8.352 8.540 -0.188 RESID 5 (T): N 113.292 113.292 109.002 4.290 RESID 5 (T): HA 4.470 4.470 4.488 -0.018 RESID 5 (T): C 175.729 175.729 174.033 1.696 RESID 5 (T): CA 60.526 60.526 61.215 -0.689 RESID 5 (T): CB 71.541 71.541 71.072 0.469 RESID 5 (T): H 8.735 8.735 7.614 1.121 RESID 6 (E): N 120.507 120.507 122.780 -2.273 RESID 6 (E): HA 3.991 3.991 3.923 0.068 RESID 6 (E): C 179.816 179.816 178.072 1.744 RESID 6 (E): CA 59.940 59.940 60.597 -0.657 RESID 6 (E): CB 29.234 29.234 29.667 -0.433 RESID 6 (E): H 9.060 9.060 8.825 0.235 RESID 7 (E): N 120.000 120.000 118.431 1.569 RESID 7 (E): HA 4.085 4.085 3.862 0.223 RESID 7 (E): C 179.588 179.588 178.818 0.770 RESID 7 (E): CA 59.940 59.940 59.423 0.517 RESID 7 (E): CB 28.833 28.833 28.408 0.425 RESID 7 (E): H 8.770 8.770 8.665 0.105 RESID 8 (Q): N 120.798 120.798 118.165 2.633 RESID 8 (Q): HA 3.830 3.830 4.102 -0.272 RESID 8 (Q): C 178.179 178.179 178.766 -0.587 RESID 8 (Q): CA 58.320 58.320 58.918 -0.598 RESID 8 (Q): CB 29.233 29.233 28.191 1.042 RESID 8 (Q): H 7.755 7.755 8.290 -0.535 RESID 9 (I): N 119.028 119.028 115.876 3.152 RESID 9 (I): HA 3.600 3.600 3.998 -0.398 RESID 9 (I): C 178.147 178.147 177.870 0.277 RESID 9 (I): CA 66.620 66.620 65.032 1.588 RESID 9 (I): CB 37.652 37.652 37.193 0.459 RESID 9 (I): H 8.253 8.253 7.899 0.354 RESID 10 (A): N 120.587 120.587 121.995 -1.408 RESID 10 (A): HA 4.140 4.140 3.920 0.220 RESID 10 (A): C 181.279 181.279 179.733 1.546 RESID 10 (A): CA 55.252 55.252 55.225 0.027 RESID 10 (A): CB 17.500 17.500 17.795 -0.295 RESID 10 (A): H 8.051 8.051 8.236 -0.185 RESID 11 (E): N 120.436 120.436 120.476 -0.040 RESID 11 (E): HA 4.195 4.195 4.172 0.023 RESID 11 (E): C 180.542 180.542 178.761 1.781 RESID 11 (E): CA 59.354 59.354 59.068 0.286 RESID 11 (E): CB 29.234 29.234 29.629 -0.395 RESID 11 (E): H 7.795 7.795 8.296 -0.501 RESID 12 (F): N 120.654 120.654 120.409 0.245 RESID 12 (F): HA 5.050 5.050 4.527 0.523 RESID 12 (F): C 179.155 179.155 177.429 1.726 RESID 12 (F): CA 58.760 58.760 60.920 -2.160 RESID 12 (F): CB 37.000 37.000 38.780 -1.780 RESID 12 (F): H 8.541 8.541 8.366 0.175 RESID 13 (K): N 123.600 123.600 119.883 3.717 RESID 13 (K): HA 3.993 3.993 3.042 0.951 RESID 13 (K): C 179.523 179.523 178.406 1.117 RESID 13 (K): CA 59.940 59.940 59.234 0.706 RESID 13 (K): CB 31.733 31.733 31.578 0.155 RESID 13 (K): H 9.279 9.279 7.428 1.851 RESID 14 (E): N 121.150 121.150 119.126 2.024 RESID 14 (E): HA 4.121 4.121 3.834 0.287 RESID 14 (E): C 179.859 179.859 178.880 0.979 RESID 14 (E): CA 59.354 59.354 59.388 -0.034 RESID 14 (E): CB 29.733 29.733 29.481 0.252 RESID 14 (E): H 8.036 8.036 7.792 0.244 RESID 15 (A): N 122.010 122.010 122.233 -0.223 RESID 15 (A): HA 4.349 4.349 3.876 0.473 RESID 15 (A): C 178.785 178.785 179.189 -0.404 RESID 15 (A): CA 55.252 55.252 55.193 0.059 RESID 15 (A): CB 18.000 18.000 18.778 -0.778 RESID 15 (A): H 8.034 8.034 7.840 0.194 RESID 16 (F): N 119.032 119.032 119.328 -0.296 RESID 16 (F): HA 3.300 3.300 3.888 -0.588 RESID 16 (F): C 178.534 178.534 177.215 1.319 RESID 16 (F): CA 62.000 62.000 60.221 1.779 RESID 16 (F): CB 40.000 40.000 38.651 1.349 RESID 16 (F): H 8.633 8.633 8.647 -0.014 RESID 17 (S): N 113.786 113.786 114.624 -0.838 RESID 17 (S): HA 4.100 4.100 3.269 0.831 RESID 17 (S): C 174.639 174.639 176.063 -1.424 RESID 17 (S): CA 61.500 61.500 61.268 0.232 RESID 17 (S): CB 63.500 63.500 62.906 0.594 RESID 17 (S): H 8.215 8.215 8.054 0.161 RESID 18 (L): N 120.113 120.113 119.584 0.529 RESID 18 (L): HA 3.880 3.880 3.772 0.108 RESID 18 (L): C 177.151 177.151 178.766 -1.615 RESID 18 (L): CA 56.500 56.500 57.509 -1.009 RESID 18 (L): CB 41.500 41.500 41.599 -0.098 RESID 18 (L): H 7.417 7.417 7.254 0.163 RESID 19 (F): N 112.070 112.070 118.035 -5.965 RESID 19 (F): HA 4.400 4.400 4.209 0.191 RESID 19 (F): C 175.699 175.699 177.037 -1.338 RESID 19 (F): CA 58.400 58.400 59.694 -1.294 RESID 19 (F): CB 41.900 41.900 38.810 3.090 RESID 19 (F): H 7.043 7.043 7.545 -0.502 RESID 20 (D): N 116.223 116.223 119.513 -3.290 RESID 20 (D): HA 4.600 4.600 4.652 -0.052 RESID 20 (D): C 177.625 177.625 176.972 0.653 RESID 20 (D): CA 52.322 52.322 54.234 -1.912 RESID 20 (D): CB 39.430 39.430 39.268 0.162 RESID 20 (D): H 7.484 7.484 7.865 -0.381 RESID 21 (K): N 124.544 124.544 123.243 1.301 RESID 21 (K): HA 4.000 4.000 3.967 0.033 RESID 21 (K): C 178.513 178.513 178.230 0.283 RESID 21 (K): CA 57.700 57.700 58.205 -0.505 RESID 21 (K): CB 34.200 34.200 32.096 2.104 RESID 21 (K): H 7.601 7.601 8.618 -1.017 RESID 22 (D): N 114.320 114.320 116.455 -2.135 RESID 22 (D): HA 4.634 4.634 4.459 0.175 RESID 22 (D): C 178.039 178.039 177.052 0.987 RESID 22 (D): CA 52.908 52.908 55.042 -2.134 RESID 22 (D): CB 40.016 40.016 40.645 -0.629 RESID 22 (D): H 8.241 8.241 8.154 0.087 RESID 23 (G): N 109.478 109.478 108.059 1.419 RESID 23 (G): C 175.427 175.427 174.792 0.635 RESID 23 (G): CA 47.048 47.048 45.892 1.156 RESID 23 (G): H 7.680 7.680 7.677 0.003 RESID 24 (D): N 121.007 121.007 120.346 0.661 RESID 24 (D): HA 4.500 4.500 4.585 -0.085 RESID 24 (D): C 177.660 177.660 177.705 -0.045 RESID 24 (D): CA 54.080 54.080 53.121 0.959 RESID 24 (D): CB 40.602 40.602 41.348 -0.746 RESID 24 (D): H 8.523 8.523 8.059 0.464 RESID 25 (G): N 112.961 112.961 109.686 3.275 RESID 25 (G): C 174.198 174.198 173.882 0.316 RESID 25 (G): CA 45.290 45.290 45.510 -0.220 RESID 25 (G): H 10.539 10.539 9.429 1.110 RESID 26 (T): N 112.593 112.593 110.491 2.102 RESID 26 (T): HA 5.560 5.560 5.134 0.426 RESID 26 (T): C 173.991 173.991 172.576 1.415 RESID 26 (T): CA 59.500 59.500 59.916 -0.416 RESID 26 (T): CB 73.299 73.299 72.380 0.919 RESID 26 (T): H 8.304 8.304 8.650 -0.346 RESID 27 (I): N 126.868 126.868 120.430 6.438 RESID 27 (I): HA 4.750 4.750 4.899 -0.149 RESID 27 (I): C 176.338 176.338 175.412 0.926 RESID 27 (I): CA 61.112 61.112 60.217 0.895 RESID 27 (I): CB 40.000 40.000 41.612 -1.612 RESID 27 (I): H 9.988 9.988 8.172 1.816 RESID 28 (T): N 116.237 116.237 120.494 -4.257 RESID 28 (T): HA 4.850 4.850 5.040 -0.190 RESID 28 (T): C 176.422 176.422 175.904 0.518 RESID 28 (T): CA 59.000 59.000 60.488 -1.488 RESID 28 (T): CB 72.713 72.713 71.870 0.843 RESID 28 (T): H 8.233 8.233 8.735 -0.502 RESID 29 (T): N 114.660 114.660 117.984 -3.324 RESID 29 (T): HA 3.800 3.800 3.890 -0.090 RESID 29 (T): C 177.772 177.772 176.288 1.484 RESID 29 (T): CA 66.767 66.767 66.599 0.168 RESID 29 (T): CB 68.611 68.611 68.446 0.165 RESID 29 (T): H 9.316 9.316 8.941 0.375 RESID 30 (K): N 121.300 121.300 122.336 -1.036 RESID 30 (K): HA 4.128 4.128 4.111 0.017 RESID 30 (K): C 180.194 180.194 179.111 1.083 RESID 30 (K): CA 59.354 59.354 60.034 -0.680 RESID 30 (K): CB 32.164 32.164 31.746 0.418 RESID 30 (K): H 7.900 7.900 8.451 -0.551 RESID 31 (E): N 122.184 122.184 119.887 2.297 RESID 31 (E): HA 4.000 4.000 4.045 -0.045 RESID 31 (E): C 178.964 178.964 178.971 -0.007 RESID 31 (E): CA 59.940 59.940 59.580 0.360 RESID 31 (E): CB 29.820 29.820 29.349 0.471 RESID 31 (E): H 7.900 7.900 8.137 -0.237 RESID 32 (L): N 120.000 120.000 120.499 -0.499 RESID 32 (L): HA 4.150 4.150 4.183 -0.033 RESID 32 (L): C 179.190 179.190 178.638 0.552 RESID 32 (L): CA 58.182 58.182 58.268 -0.086 RESID 32 (L): CB 42.360 42.360 41.785 0.576 RESID 32 (L): H 8.600 8.600 8.510 0.090 RESID 33 (G): N 105.412 105.412 106.492 -1.080 RESID 33 (G): C 175.371 175.371 175.753 -0.382 RESID 33 (G): CA 48.806 48.806 47.606 1.200 RESID 33 (G): H 8.730 8.730 8.652 0.078 RESID 34 (T): N 118.762 118.762 119.643 -0.881 RESID 34 (T): HA 3.950 3.950 3.940 0.010 RESID 34 (T): C 177.681 177.681 176.452 1.229 RESID 34 (T): CA 66.767 66.767 67.380 -0.614 RESID 34 (T): CB 69.197 69.197 68.795 0.402 RESID 34 (T): H 8.104 8.104 7.932 0.172 RESID 35 (V): N 122.943 122.943 122.069 0.874 RESID 35 (V): HA 3.670 3.670 3.580 0.090 RESID 35 (V): C 179.691 179.691 178.029 1.662 RESID 35 (V): CA 66.567 66.567 66.829 -0.262 RESID 35 (V): CB 31.833 31.833 31.703 0.130 RESID 35 (V): H 8.230 8.230 7.653 0.577 RESID 36 (M): N 118.074 118.074 117.457 0.617 RESID 36 (M): HA 4.124 4.124 4.125 -0.001 RESID 36 (M): C 179.518 179.518 178.202 1.316 RESID 36 (M): CA 58.400 58.400 59.420 -1.020 RESID 36 (M): CB 31.233 31.233 32.346 -1.113 RESID 36 (M): H 8.746 8.746 8.272 0.474 RESID 37 (R): N 118.931 118.931 120.787 -1.856 RESID 37 (R): HA 4.850 4.850 4.136 0.714 RESID 37 (R): C 181.608 181.608 179.340 2.268 RESID 37 (R): CA 59.354 59.354 59.424 -0.070 RESID 37 (R): CB 29.820 29.820 30.484 -0.664 RESID 37 (R): H 8.559 8.559 8.187 0.372 RESID 38 (S): N 119.164 119.164 117.246 1.918 RESID 38 (S): HA 4.445 4.445 4.175 0.270 RESID 38 (S): C 175.212 175.212 176.245 -1.033 RESID 38 (S): CA 61.698 61.698 61.293 0.405 RESID 38 (S): CB 62.733 62.733 62.917 -0.184 RESID 38 (S): H 8.075 8.075 8.503 -0.428 RESID 39 (L): N 120.667 120.667 119.637 1.030 RESID 39 (L): HA 4.230 4.230 4.224 0.006 RESID 39 (L): C 177.740 177.740 177.672 0.068 RESID 39 (L): CA 54.303 54.303 55.576 -1.273 RESID 39 (L): CB 41.774 41.774 42.341 -0.567 RESID 39 (L): H 7.419 7.419 7.607 -0.188 RESID 40 (G): N 107.175 107.175 106.624 0.551 RESID 40 (G): C 174.723 174.723 173.918 0.805 RESID 40 (G): CA 45.500 45.500 44.821 0.679 RESID 40 (G): H 7.900 7.900 8.071 -0.171 RESID 41 (Q): N 117.918 117.918 119.874 -1.956 RESID 41 (Q): HA 4.130 4.130 4.481 -0.351 RESID 41 (Q): C 174.428 174.428 176.085 -1.657 RESID 41 (Q): CA 55.000 55.000 54.671 0.329 RESID 41 (Q): CB 29.820 29.820 30.299 -0.479 RESID 41 (Q): H 7.746 7.746 7.584 0.162 RESID 42 (N): N 119.000 119.000 124.381 -5.381 RESID 42 (N): HA 4.600 4.600 4.616 -0.016 RESID 42 (N): H 8.250 8.250 8.586 -0.336 RESID 43 (P): HA 5.200 5.200 4.372 0.828 RESID 43 (P): C 177.909 177.909 176.174 1.735 RESID 43 (P): CA 62.284 62.284 63.599 -1.315 RESID 43 (P): CB 31.733 31.733 32.228 -0.496 RESID 44 (T): N 113.390 113.390 118.099 -4.709 RESID 44 (T): HA 4.450 4.450 4.403 0.047 RESID 44 (T): C 175.483 175.483 174.746 0.737 RESID 44 (T): CA 60.526 60.526 62.913 -2.387 RESID 44 (T): CB 71.541 71.541 68.727 2.814 RESID 44 (T): H 8.982 8.982 8.188 0.794 RESID 45 (E): N 120.632 120.632 124.160 -3.528 RESID 45 (E): HA 3.950 3.950 4.025 -0.075 RESID 45 (E): C 179.348 179.348 176.832 2.516 RESID 45 (E): CA 59.000 59.000 59.291 -0.291 RESID 45 (E): CB 29.733 29.733 29.541 0.192 RESID 45 (E): H 8.854 8.854 8.632 0.222 RESID 46 (T): N 121.035 121.035 120.963 0.072 RESID 46 (T): HA 4.121 4.121 4.469 -0.348 RESID 46 (T): C 175.463 175.463 176.886 -1.423 RESID 46 (T): CA 62.324 62.324 64.686 -2.361 RESID 46 (T): CB 70.088 70.088 68.327 1.761 RESID 46 (T): H 8.295 8.295 8.290 0.005 RESID 47 (G): N 111.232 111.232 108.655 2.577 RESID 47 (G): HA 3.937 3.937 3.952 -0.015 RESID 47 (G): C 174.998 174.998 177.323 -2.325 RESID 47 (G): CA 45.921 45.921 48.206 -2.285 RESID 47 (G): CB 29.820 29.820 29.386 0.434 RESID 47 (G): H 8.720 8.720 7.582 1.138 RESID 48 (A): N 124.417 124.417 121.020 3.397 RESID 48 (A): HA 4.282 4.282 3.991 0.291 RESID 48 (A): C 177.866 177.866 179.762 -1.896 RESID 48 (A): CA 53.825 53.825 55.117 -1.292 RESID 48 (A): CB 19.387 19.387 17.884 1.503 RESID 48 (A): H 8.365 8.365 7.562 0.803 RESID 49 (A): N 122.129 122.129 121.799 0.330 RESID 49 (A): HA 4.246 4.246 3.833 0.413 RESID 49 (A): C 178.647 178.647 180.149 -1.502 RESID 49 (A): CA 53.171 53.171 55.713 -2.542 RESID 49 (A): CB 16.149 16.149 18.563 -2.414 RESID 49 (A): H 8.318 8.318 7.928 0.390 RESID 50 (L): N 120.817 120.817 120.153 0.664 RESID 50 (L): HA 4.125 4.125 4.186 -0.061 RESID 50 (L): C 177.367 177.367 178.599 -1.232 RESID 50 (L): CA 55.726 55.726 57.433 -1.707 RESID 50 (L): CB 42.100 42.100 42.131 -0.031 RESID 50 (L): H 8.126 8.126 7.819 0.307 RESID 51 (S): N 116.273 116.273 114.190 2.083 RESID 51 (S): HA 4.057 4.057 4.186 -0.129 RESID 51 (S): C 175.939 175.939 176.764 -0.825 RESID 51 (S): CA 61.429 61.429 60.395 1.034 RESID 51 (S): CB 28.648 28.648 32.601 -3.953 RESID 51 (S): H 7.917 7.917 7.686 0.231 RESID 52 (W): N 123.132 123.132 120.786 2.346 RESID 52 (W): HA 4.597 4.597 4.018 0.579 RESID 52 (W): C 178.377 178.377 178.081 0.296 RESID 52 (W): CA 61.665 61.665 61.691 -0.026 RESID 52 (W): CB 29.388 29.388 29.002 0.386 RESID 52 (W): H 8.732 8.732 8.826 -0.094 RESID 53 (Q): N 117.115 117.115 116.852 0.263 RESID 53 (Q): HA 3.969 3.969 3.976 -0.007 RESID 53 (Q): C 177.779 177.779 176.807 0.972 RESID 53 (Q): CA 59.332 59.332 58.722 0.610 RESID 53 (Q): CB 28.150 28.150 28.823 -0.673 RESID 53 (Q): H 8.480 8.480 7.879 0.601 RESID 54 (A): N 120.557 120.557 122.127 -1.570 RESID 54 (A): HA 4.268 4.268 4.248 0.020 RESID 54 (A): C 181.023 181.023 178.919 2.104 RESID 54 (A): CA 54.640 54.640 53.595 1.045 RESID 54 (A): CB 18.609 18.609 20.228 -1.619 RESID 54 (A): H 8.003 8.003 7.467 0.536 RESID 55 (A): N 122.442 122.442 117.798 4.644 RESID 55 (A): HA 4.117 4.117 4.110 0.007 RESID 55 (A): C 179.069 179.069 177.404 1.665 RESID 55 (A): CA 55.478 55.478 53.064 2.414 RESID 55 (A): CB 18.235 18.235 18.515 -0.280 RESID 55 (A): H 8.283 8.283 7.672 0.611 RESID 56 (I): N 119.035 119.035 120.212 -1.177 RESID 56 (I): HA 3.811 3.811 4.037 -0.226 RESID 56 (I): C 177.968 177.968 176.168 1.800 RESID 56 (I): CA 65.950 65.950 61.268 4.682 RESID 56 (I): CB 38.315 38.315 38.950 -0.635 RESID 56 (I): H 8.682 8.682 7.235 1.447 RESID 57 (D): N 119.160 119.160 127.686 -8.526 RESID 57 (D): HA 4.400 4.400 4.406 -0.006 RESID 57 (D): C 179.117 179.117 177.447 1.670 RESID 57 (D): CA 53.690 53.690 56.181 -2.491 RESID 57 (D): CB 40.640 40.640 41.134 -0.494 RESID 57 (D): H 8.393 8.393 8.726 -0.333 RESID 58 (A): N 122.077 122.077 119.748 2.329 RESID 58 (A): HA 4.500 4.500 4.365 0.135 RESID 58 (A): C 180.605 180.605 178.403 2.202 RESID 58 (A): CA 54.968 54.968 51.961 3.007 RESID 58 (A): CB 18.534 18.534 19.391 -0.857 RESID 58 (A): H 8.153 8.153 7.953 0.200 RESID 59 (A): N 123.120 123.120 121.504 1.616 RESID 59 (A): HA 4.046 4.046 3.919 0.127 RESID 59 (A): C 180.385 180.385 177.849 2.536 RESID 59 (A): CA 54.929 54.929 52.471 2.458 RESID 59 (A): H 8.807 8.807 8.621 0.186 RESID 60 (R): N 119.705 119.705 121.095 -1.390 RESID 60 (R): HA 3.988 3.988 4.298 -0.310 RESID 60 (R): C 179.348 179.348 177.029 2.319 RESID 60 (R): CA 59.608 59.608 56.074 3.534 RESID 60 (R): CB 30.295 30.295 30.441 -0.145 RESID 60 (R): H 8.674 8.674 8.319 0.355 RESID 61 (Q): N 119.132 119.132 119.410 -0.278 RESID 61 (Q): HA 4.096 4.096 3.927 0.169 RESID 61 (Q): C 177.615 177.615 174.855 2.760 RESID 61 (Q): CA 58.230 58.230 56.387 1.843 RESID 61 (Q): H 8.053 8.053 8.720 -0.667 RESID 62 (A): N 120.910 120.910 119.021 1.889 RESID 62 (A): HA 4.177 4.177 5.329 -1.152 RESID 62 (A): C 179.311 179.311 176.497 2.814 RESID 62 (A): CA 53.947 53.947 49.617 4.330 RESID 62 (A): CB 18.536 18.536 22.450 -3.914 RESID 62 (A): H 7.920 7.920 8.406 -0.486 RESID 63 (K): N 117.863 117.863 122.973 -5.110 RESID 63 (K): HA 4.156 4.156 4.828 -0.672 RESID 63 (K): C 178.324 178.324 176.191 2.133 RESID 63 (K): CA 57.887 57.887 53.495 4.391 RESID 63 (K): CB 31.780 31.780 32.318 -0.538 RESID 63 (K): H 7.680 7.680 8.546 -0.866 RESID 64 (L): N 119.697 119.697 128.985 -9.288 RESID 64 (L): HA 4.193 4.193 4.634 -0.441 RESID 64 (L): C 178.459 178.459 178.177 0.282 RESID 64 (L): CA 56.443 56.443 54.229 2.214 RESID 64 (L): CB 42.161 42.161 43.224 -1.063 RESID 64 (L): H 7.895 7.895 8.005 -0.110 RESID 65 (M): N 117.184 117.184 121.281 -4.097 RESID 65 (M): HA 4.472 4.472 4.187 0.285 RESID 65 (M): C 177.053 177.053 174.781 2.272 RESID 65 (M): CA 55.889 55.889 58.879 -2.990 RESID 65 (M): CB 33.010 33.010 30.110 2.901 RESID 65 (M): H 7.958 7.958 9.082 -1.124 RESID 66 (G): HA 3.850 3.850 3.107 0.743 RESID 66 (G): C 174.137 174.137 176.078 -1.941 RESID 66 (G): CA 45.590 45.590 47.297 -1.708 RESID 66 (G): CB 30.833 30.833 30.654 0.179 RESID 67 (S): N 115.622 115.622 113.680 1.942 RESID 67 (S): HA 4.472 4.472 4.056 0.416 RESID 67 (S): C 173.300 173.300 176.754 -3.454 RESID 67 (S): CA 58.182 58.182 61.270 -3.088 RESID 67 (S): CB 64.389 64.389 62.645 1.744 RESID 67 (S): H 8.127 8.127 8.243 -0.116 RESID 68 (A): N 131.351 131.351 123.449 7.902 RESID 68 (A): HA 4.200 4.200 3.947 0.253 RESID 68 (A): C 176.792 176.792 177.176 -0.384 RESID 68 (A): CA 54.116 54.116 55.578 -1.462 RESID 68 (A): CB 20.248 20.248 19.416 0.832 RESID 68 (A): H 7.984 7.984 7.718 0.266 RESID 69 (L): N 119.986 119.986 118.121 1.865 RESID 69 (L): HA 3.350 3.350 3.886 -0.536 RESID 69 (L): C 178.468 178.468 178.231 0.237 RESID 69 (L): CA 57.919 57.919 57.864 0.055 RESID 69 (L): CB 41.000 41.000 41.381 -0.381 RESID 69 (L): H 9.062 9.062 7.840 1.222 RESID 70 (T): N 114.834 114.834 114.957 -0.123 RESID 70 (T): HA 4.100 4.100 3.984 0.116 RESID 70 (T): C 176.391 176.391 176.662 -0.271 RESID 70 (T): CA 61.833 61.833 66.072 -4.239 RESID 70 (T): CB 68.267 68.267 69.052 -0.785 RESID 70 (T): H 7.710 7.710 7.458 0.252 RESID 71 (M): N 120.233 120.233 121.832 -1.599 RESID 71 (M): HA 3.850 3.850 4.022 -0.172 RESID 71 (M): C 178.145 178.145 177.953 0.192 RESID 71 (M): CA 58.768 58.768 58.395 0.373 RESID 71 (M): CB 31.233 31.233 32.395 -1.162 RESID 71 (M): H 7.034 7.034 8.381 -1.347 RESID 72 (M): N 118.621 118.621 116.654 1.967 RESID 72 (M): HA 3.800 3.800 4.391 -0.591 RESID 72 (M): C 178.930 178.930 176.968 1.962 RESID 72 (M): CA 56.500 56.500 56.746 -0.246 RESID 72 (M): CB 32.733 32.733 32.222 0.511 RESID 72 (M): H 7.839 7.839 7.971 -0.132 RESID 73 (A): N 120.567 120.567 121.190 -0.623 RESID 73 (A): HA 4.135 4.135 4.367 -0.232 RESID 73 (A): C 179.332 179.332 177.860 1.472 RESID 73 (A): CA 54.080 54.080 52.149 1.931 RESID 73 (A): CB 18.453 18.453 18.108 0.345 RESID 73 (A): H 8.240 8.240 7.871 0.369 RESID 74 (R): N 116.784 116.784 117.852 -1.068 RESID 74 (R): HA 4.137 4.137 4.280 -0.143 RESID 74 (R): C 177.511 177.511 176.836 0.675 RESID 74 (R): CA 57.596 57.596 55.649 1.947 RESID 74 (R): CB 30.406 30.406 29.552 0.854 RESID 74 (R): H 7.382 7.382 8.035 -0.653 RESID 75 (K): N 118.548 118.548 119.854 -1.306 RESID 75 (K): HA 4.306 4.306 4.167 0.139 RESID 75 (K): C 176.937 176.937 177.785 -0.848 RESID 75 (K): CA 55.000 55.000 56.763 -1.763 RESID 75 (K): CB 32.750 32.750 32.934 -0.184 RESID 75 (K): H 7.732 7.732 7.581 0.151 RESID 76 (M): N 120.367 120.367 118.914 1.453 RESID 76 (M): HA 4.443 4.443 4.424 0.019 RESID 76 (M): C 175.539 175.539 176.839 -1.300 RESID 76 (M): CA 55.500 55.500 56.815 -1.315 RESID 76 (M): CB 32.733 32.733 32.500 0.233 RESID 76 (M): H 7.863 7.863 8.307 -0.444 N HA C CA CB H RESID 3 (Q): 3.720 0.263 -0.454 -3.838 0.251 0.283 RESID 4 (L): 4.165 0.439 0.674 -1.914 1.553 -0.188 RESID 5 (T): 4.290 -0.018 1.696 -0.689 0.469 1.121 RESID 6 (E): -2.273 0.068 1.744 -0.657 -0.433 0.235 RESID 7 (E): 1.569 0.223 0.770 0.517 0.425 0.105 RESID 8 (Q): 2.633 -0.272 -0.587 -0.598 1.042 -0.535 RESID 9 (I): 3.152 -0.398 0.277 1.588 0.459 0.354 RESID 10 (A): -1.408 0.220 1.546 0.027 -0.295 -0.185 RESID 11 (E): -0.040 0.023 1.781 0.286 -0.395 -0.501 RESID 12 (F): 0.245 0.523 1.726 -2.160 -1.780 0.175 RESID 13 (K): 3.717 0.951 1.117 0.706 0.155 1.851 RESID 14 (E): 2.024 0.287 0.979 -0.034 0.252 0.244 RESID 15 (A): -0.223 0.473 -0.404 0.059 -0.778 0.194 RESID 16 (F): -0.296 -0.588 1.319 1.779 1.349 -0.014 RESID 17 (S): -0.838 0.831 -1.424 0.232 0.594 0.161 RESID 18 (L): 0.529 0.108 -1.615 -1.009 -0.098 0.163 RESID 19 (F): -5.965 0.191 -1.338 -1.294 3.090 -0.502 RESID 20 (D): -3.290 -0.052 0.653 -1.912 0.162 -0.381 RESID 21 (K): 1.301 0.033 0.283 -0.505 2.104 -1.017 RESID 22 (D): -2.135 0.175 0.987 -2.134 -0.629 0.087 RESID 23 (G): 1.419 ----- 0.635 1.156 ----- 0.003 RESID 24 (D): 0.661 -0.085 -0.045 0.959 -0.746 0.464 RESID 25 (G): 3.275 ----- 0.316 -0.220 ----- 1.110 RESID 26 (T): 2.102 0.426 1.415 -0.416 0.919 -0.346 RESID 27 (I): 6.438 -0.149 0.926 0.895 -1.612 1.816 RESID 28 (T): -4.257 -0.190 0.518 -1.488 0.843 -0.502 RESID 29 (T): -3.324 -0.090 1.484 0.168 0.165 0.375 RESID 30 (K): -1.036 0.017 1.083 -0.680 0.418 -0.551 RESID 31 (E): 2.297 -0.045 -0.007 0.360 0.471 -0.237 RESID 32 (L): -0.499 -0.033 0.552 -0.086 0.576 0.090 RESID 33 (G): -1.080 ----- -0.382 1.200 ----- 0.078 RESID 34 (T): -0.881 0.010 1.229 -0.614 0.402 0.172 RESID 35 (V): 0.874 0.090 1.662 -0.262 0.130 0.577 RESID 36 (M): 0.617 -0.001 1.316 -1.020 -1.113 0.474 RESID 37 (R): -1.856 0.714 2.268 -0.070 -0.664 0.372 RESID 38 (S): 1.918 0.270 -1.033 0.405 -0.184 -0.428 RESID 39 (L): 1.030 0.006 0.068 -1.273 -0.567 -0.188 RESID 40 (G): 0.551 ----- 0.805 0.679 ----- -0.171 RESID 41 (Q): -1.956 -0.351 -1.657 0.329 -0.479 0.162 RESID 42 (N): -5.381 -0.016 ----- ----- ----- -0.336 RESID 43 (P): ----- 0.828 1.735 -1.315 -0.496 ----- RESID 44 (T): -4.709 0.047 0.737 -2.387 2.814 0.794 RESID 45 (E): -3.528 -0.075 2.516 -0.291 0.192 0.222 RESID 46 (T): 0.072 -0.348 -1.423 -2.361 1.761 0.005 RESID 47 (G): 2.577 -0.015 -2.325 -2.285 0.434 1.138 RESID 48 (A): 3.397 0.291 -1.896 -1.292 1.503 0.803 RESID 49 (A): 0.330 0.413 -1.502 -2.542 -2.414 0.390 RESID 50 (L): 0.664 -0.061 -1.232 -1.707 -0.031 0.307 RESID 51 (S): 2.083 -0.129 -0.825 1.034 -3.953 0.231 RESID 52 (W): 2.346 0.579 0.296 -0.026 0.386 -0.094 RESID 53 (Q): 0.263 -0.007 0.972 0.610 -0.673 0.601 RESID 54 (A): -1.570 0.020 2.104 1.045 -1.619 0.536 RESID 55 (A): 4.644 0.007 1.665 2.414 -0.280 0.611 RESID 56 (I): -1.177 -0.226 1.800 4.682 -0.635 1.447 RESID 57 (D): -8.526 -0.006 1.670 -2.491 -0.494 -0.333 RESID 58 (A): 2.329 0.135 2.202 3.007 -0.857 0.200 RESID 59 (A): 1.616 0.127 2.536 2.458 ----- 0.186 RESID 60 (R): -1.390 -0.310 2.319 3.534 -0.145 0.355 RESID 61 (Q): -0.278 0.169 2.760 1.843 ----- -0.667 RESID 62 (A): 1.889 -1.152 2.814 4.330 -3.914 -0.486 RESID 63 (K): -5.110 -0.672 2.133 4.391 -0.538 -0.866 RESID 64 (L): -9.288 -0.441 0.282 2.214 -1.063 -0.110 RESID 65 (M): -4.097 0.285 2.272 -2.990 2.901 -1.124 RESID 66 (G): ----- 0.743 -1.941 -1.708 0.179 ----- RESID 67 (S): 1.942 0.416 -3.454 -3.088 1.744 -0.116 RESID 68 (A): 7.902 0.253 -0.384 -1.462 0.832 0.266 RESID 69 (L): 1.865 -0.536 0.237 0.055 -0.381 1.222 RESID 70 (T): -0.123 0.116 -0.271 -4.239 -0.785 0.252 RESID 71 (M): -1.599 -0.172 0.192 0.373 -1.162 -1.347 RESID 72 (M): 1.967 -0.591 1.962 -0.246 0.511 -0.132 RESID 73 (A): -0.623 -0.232 1.472 1.931 0.345 0.369 RESID 74 (R): -1.068 -0.143 0.675 1.947 0.854 -0.653 RESID 75 (K): -1.306 0.139 -0.848 -1.763 -0.184 0.151 RESID 76 (M): 1.453 0.019 -1.300 -1.315 0.233 -0.444 DATA CS_STAT_INFO N RMS: 3.792 ppm Count: 93 Average Difference: 0.171 +/- 3.809 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 104 Average Difference: -0.104 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.349 ppm Count: 96 Average Difference: -0.494 +/- 1.262 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 97 Average Difference: 0.052 +/- 1.737 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 86 Average Difference: -0.008 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 93 Average Difference: -0.113 +/- 0.613 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.627 -0.011 RESID 2 (D): C 175.975 175.975 176.178 -0.203 RESID 2 (D): CA 54.666 54.666 54.580 0.086 RESID 2 (D): CB 41.188 41.188 41.533 -0.345 RESID 3 (Q): N 119.995 119.995 120.802 -0.807 RESID 3 (Q): HA 4.383 4.383 4.500 -0.117 RESID 3 (Q): C 175.927 175.927 176.452 -0.525 RESID 3 (Q): CA 52.653 52.653 55.195 -2.542 RESID 3 (Q): CB 29.234 29.234 29.871 -0.637 RESID 3 (Q): H 8.414 8.414 8.315 0.099 RESID 4 (L): N 123.586 123.586 123.081 0.505 RESID 4 (L): HA 4.670 4.670 4.237 0.433 RESID 4 (L): C 177.983 177.983 177.295 0.688 RESID 4 (L): CA 54.666 54.666 56.115 -1.449 RESID 4 (L): CB 43.532 43.532 42.603 0.929 RESID 4 (L): H 8.352 8.352 8.293 0.059 RESID 5 (T): N 113.292 113.292 112.888 0.404 RESID 5 (T): HA 4.470 4.470 4.312 0.158 RESID 5 (T): C 175.729 175.729 174.447 1.282 RESID 5 (T): CA 60.526 60.526 61.633 -1.107 RESID 5 (T): CB 71.541 71.541 70.039 1.502 RESID 5 (T): H 8.735 8.735 7.924 0.811 RESID 6 (E): N 120.507 120.507 122.466 -1.959 RESID 6 (E): HA 3.991 3.991 4.012 -0.021 RESID 6 (E): C 179.816 179.816 177.613 2.203 RESID 6 (E): CA 59.940 59.940 60.480 -0.540 RESID 6 (E): CB 29.234 29.234 29.709 -0.475 RESID 6 (E): H 9.060 9.060 8.805 0.255 RESID 7 (E): N 120.000 120.000 119.241 0.759 RESID 7 (E): HA 4.085 4.085 3.813 0.272 RESID 7 (E): C 179.588 179.588 178.427 1.161 RESID 7 (E): CA 59.940 59.940 59.912 0.028 RESID 7 (E): CB 28.833 28.833 29.254 -0.421 RESID 7 (E): H 8.770 8.770 8.141 0.629 RESID 8 (Q): N 120.798 120.798 119.542 1.256 RESID 8 (Q): HA 3.830 3.830 4.042 -0.212 RESID 8 (Q): C 178.179 178.179 178.565 -0.386 RESID 8 (Q): CA 58.320 58.320 59.219 -0.899 RESID 8 (Q): CB 29.233 29.233 28.217 1.016 RESID 8 (Q): H 7.755 7.755 8.323 -0.568 RESID 9 (I): N 119.028 119.028 117.032 1.996 RESID 9 (I): HA 3.600 3.600 3.909 -0.309 RESID 9 (I): C 178.147 178.147 178.077 0.070 RESID 9 (I): CA 66.620 66.620 65.111 1.509 RESID 9 (I): CB 37.652 37.652 37.282 0.370 RESID 9 (I): H 8.253 8.253 7.498 0.755 RESID 10 (A): N 120.587 120.587 122.219 -1.632 RESID 10 (A): HA 4.140 4.140 3.902 0.238 RESID 10 (A): C 181.279 181.279 179.638 1.641 RESID 10 (A): CA 55.252 55.252 55.268 -0.016 RESID 10 (A): CB 17.500 17.500 17.783 -0.283 RESID 10 (A): H 8.051 8.051 8.281 -0.230 RESID 11 (E): N 120.436 120.436 120.387 0.049 RESID 11 (E): HA 4.195 4.195 4.143 0.052 RESID 11 (E): C 180.542 180.542 178.753 1.789 RESID 11 (E): CA 59.354 59.354 59.283 0.071 RESID 11 (E): CB 29.234 29.234 29.750 -0.516 RESID 11 (E): H 7.795 7.795 8.483 -0.688 RESID 12 (F): N 120.654 120.654 120.151 0.503 RESID 12 (F): HA 5.050 5.050 4.548 0.502 RESID 12 (F): C 179.155 179.155 177.424 1.731 RESID 12 (F): CA 58.760 58.760 60.840 -2.080 RESID 12 (F): CB 37.000 37.000 38.580 -1.580 RESID 12 (F): H 8.541 8.541 8.329 0.212 RESID 13 (K): N 123.600 123.600 120.012 3.588 RESID 13 (K): HA 3.993 3.993 3.225 0.768 RESID 13 (K): C 179.523 179.523 178.580 0.943 RESID 13 (K): CA 59.940 59.940 58.869 1.071 RESID 13 (K): CB 31.733 31.733 31.435 0.298 RESID 13 (K): H 9.279 9.279 7.436 1.843 RESID 14 (E): N 121.150 121.150 119.011 2.139 RESID 14 (E): HA 4.121 4.121 3.866 0.255 RESID 14 (E): C 179.859 179.859 178.759 1.100 RESID 14 (E): CA 59.354 59.354 59.367 -0.013 RESID 14 (E): CB 29.733 29.733 29.367 0.366 RESID 14 (E): H 8.036 8.036 7.911 0.125 RESID 15 (A): N 122.010 122.010 122.256 -0.246 RESID 15 (A): HA 4.349 4.349 3.809 0.540 RESID 15 (A): C 178.785 178.785 179.080 -0.295 RESID 15 (A): CA 55.252 55.252 55.214 0.038 RESID 15 (A): CB 18.000 18.000 18.654 -0.654 RESID 15 (A): H 8.034 8.034 7.871 0.163 RESID 16 (F): N 119.032 119.032 119.122 -0.090 RESID 16 (F): HA 3.300 3.300 3.889 -0.589 RESID 16 (F): C 178.534 178.534 177.125 1.409 RESID 16 (F): CA 62.000 62.000 60.201 1.799 RESID 16 (F): CB 40.000 40.000 38.771 1.229 RESID 16 (F): H 8.633 8.633 8.381 0.252 RESID 17 (S): N 113.786 113.786 114.858 -1.072 RESID 17 (S): HA 4.100 4.100 3.272 0.828 RESID 17 (S): C 174.639 174.639 176.047 -1.408 RESID 17 (S): CA 61.500 61.500 60.757 0.743 RESID 17 (S): CB 63.500 63.500 62.782 0.717 RESID 17 (S): H 8.215 8.215 8.059 0.156 RESID 18 (L): N 120.113 120.113 119.680 0.433 RESID 18 (L): HA 3.880 3.880 3.750 0.130 RESID 18 (L): C 177.151 177.151 178.721 -1.570 RESID 18 (L): CA 56.500 56.500 57.483 -0.983 RESID 18 (L): CB 41.500 41.500 41.594 -0.094 RESID 18 (L): H 7.417 7.417 7.436 -0.019 RESID 19 (F): N 112.070 112.070 116.960 -4.890 RESID 19 (F): HA 4.400 4.400 4.160 0.240 RESID 19 (F): C 175.699 175.699 176.841 -1.142 RESID 19 (F): CA 58.400 58.400 59.494 -1.094 RESID 19 (F): CB 41.900 41.900 38.896 3.004 RESID 19 (F): H 7.043 7.043 7.357 -0.314 RESID 20 (D): N 116.223 116.223 119.411 -3.188 RESID 20 (D): HA 4.600 4.600 4.754 -0.154 RESID 20 (D): C 177.625 177.625 177.275 0.350 RESID 20 (D): CA 52.322 52.322 54.349 -2.027 RESID 20 (D): CB 39.430 39.430 39.683 -0.253 RESID 20 (D): H 7.484 7.484 7.802 -0.318 RESID 21 (K): N 124.544 124.544 123.319 1.225 RESID 21 (K): HA 4.000 4.000 3.962 0.038 RESID 21 (K): C 178.513 178.513 177.671 0.842 RESID 21 (K): CA 57.700 57.700 58.259 -0.559 RESID 21 (K): CB 34.200 34.200 32.110 2.090 RESID 21 (K): H 7.601 7.601 8.452 -0.851 RESID 22 (D): N 114.320 114.320 115.334 -1.014 RESID 22 (D): HA 4.634 4.634 4.454 0.180 RESID 22 (D): C 178.039 178.039 177.687 0.352 RESID 22 (D): CA 52.908 52.908 54.333 -1.425 RESID 22 (D): CB 40.016 40.016 39.965 0.051 RESID 22 (D): H 8.241 8.241 8.225 0.016 RESID 23 (G): N 109.478 109.478 109.281 0.197 RESID 23 (G): C 175.427 175.427 174.745 0.682 RESID 23 (G): CA 47.048 47.048 45.842 1.206 RESID 23 (G): H 7.680 7.680 8.232 -0.552 RESID 24 (D): N 121.007 121.007 120.116 0.891 RESID 24 (D): HA 4.500 4.500 4.654 -0.154 RESID 24 (D): C 177.660 177.660 177.686 -0.026 RESID 24 (D): CA 54.080 54.080 53.005 1.075 RESID 24 (D): CB 40.602 40.602 41.092 -0.490 RESID 24 (D): H 8.523 8.523 8.492 0.031 RESID 25 (G): N 112.961 112.961 109.494 3.467 RESID 25 (G): C 174.198 174.198 173.698 0.500 RESID 25 (G): CA 45.290 45.290 45.802 -0.512 RESID 25 (G): H 10.539 10.539 9.163 1.376 RESID 26 (T): N 112.593 112.593 110.262 2.331 RESID 26 (T): HA 5.560 5.560 4.957 0.603 RESID 26 (T): C 173.991 173.991 173.109 0.882 RESID 26 (T): CA 59.500 59.500 59.682 -0.182 RESID 26 (T): CB 73.299 73.299 72.623 0.676 RESID 26 (T): H 8.304 8.304 8.620 -0.316 RESID 27 (I): N 126.868 126.868 122.449 4.419 RESID 27 (I): HA 4.750 4.750 5.053 -0.303 RESID 27 (I): C 176.338 176.338 175.891 0.447 RESID 27 (I): CA 61.112 61.112 59.950 1.162 RESID 27 (I): CB 40.000 40.000 40.726 -0.726 RESID 27 (I): H 9.988 9.988 8.140 1.848 RESID 28 (T): N 116.237 116.237 122.109 -5.872 RESID 28 (T): HA 4.850 4.850 4.761 0.089 RESID 28 (T): C 176.422 176.422 174.869 1.553 RESID 28 (T): CA 59.000 59.000 60.411 -1.411 RESID 28 (T): CB 72.713 72.713 70.674 2.038 RESID 28 (T): H 8.233 8.233 8.416 -0.183 RESID 29 (T): N 114.660 114.660 114.812 -0.152 RESID 29 (T): HA 3.800 3.800 3.973 -0.173 RESID 29 (T): C 177.772 177.772 176.403 1.369 RESID 29 (T): CA 66.767 66.767 66.431 0.336 RESID 29 (T): CB 68.611 68.611 68.890 -0.279 RESID 29 (T): H 9.316 9.316 8.528 0.788 RESID 30 (K): N 121.300 121.300 121.367 -0.067 RESID 30 (K): HA 4.128 4.128 3.974 0.154 RESID 30 (K): C 180.194 180.194 178.929 1.265 RESID 30 (K): CA 59.354 59.354 60.064 -0.710 RESID 30 (K): CB 32.164 32.164 31.393 0.771 RESID 30 (K): H 7.900 7.900 8.558 -0.658 RESID 31 (E): N 122.184 122.184 119.729 2.455 RESID 31 (E): HA 4.000 4.000 4.033 -0.033 RESID 31 (E): C 178.964 178.964 179.124 -0.160 RESID 31 (E): CA 59.940 59.940 59.824 0.116 RESID 31 (E): CB 29.820 29.820 29.348 0.472 RESID 31 (E): H 7.900 7.900 8.327 -0.427 RESID 32 (L): N 120.000 120.000 120.430 -0.430 RESID 32 (L): HA 4.150 4.150 4.166 -0.016 RESID 32 (L): C 179.190 179.190 178.723 0.467 RESID 32 (L): CA 58.182 58.182 58.033 0.149 RESID 32 (L): CB 42.360 42.360 41.650 0.710 RESID 32 (L): H 8.600 8.600 8.400 0.200 RESID 33 (G): N 105.412 105.412 106.239 -0.827 RESID 33 (G): C 175.371 175.371 175.917 -0.546 RESID 33 (G): CA 48.806 48.806 47.876 0.930 RESID 33 (G): H 8.730 8.730 8.575 0.155 RESID 34 (T): N 118.762 118.762 119.475 -0.713 RESID 34 (T): HA 3.950 3.950 3.984 -0.034 RESID 34 (T): C 177.681 177.681 176.618 1.063 RESID 34 (T): CA 66.767 66.767 67.929 -1.162 RESID 34 (T): CB 69.197 69.197 68.474 0.723 RESID 34 (T): H 8.104 8.104 8.235 -0.131 RESID 35 (V): N 122.943 122.943 121.811 1.132 RESID 35 (V): HA 3.670 3.670 3.607 0.063 RESID 35 (V): C 179.691 179.691 178.169 1.522 RESID 35 (V): CA 66.567 66.567 66.699 -0.132 RESID 35 (V): CB 31.833 31.833 31.673 0.160 RESID 35 (V): H 8.230 8.230 7.597 0.633 RESID 36 (M): N 118.074 118.074 117.400 0.674 RESID 36 (M): HA 4.124 4.124 4.220 -0.096 RESID 36 (M): C 179.518 179.518 178.338 1.180 RESID 36 (M): CA 58.400 58.400 57.517 0.883 RESID 36 (M): CB 31.233 31.233 31.417 -0.184 RESID 36 (M): H 8.746 8.746 8.564 0.182 RESID 37 (R): N 118.931 118.931 121.397 -2.466 RESID 37 (R): HA 4.850 4.850 4.315 0.535 RESID 37 (R): C 181.608 181.608 179.679 1.929 RESID 37 (R): CA 59.354 59.354 59.440 -0.086 RESID 37 (R): CB 29.820 29.820 30.370 -0.550 RESID 37 (R): H 8.559 8.559 8.788 -0.229 RESID 38 (S): N 119.164 119.164 116.731 2.433 RESID 38 (S): HA 4.445 4.445 4.222 0.223 RESID 38 (S): C 175.212 175.212 176.107 -0.895 RESID 38 (S): CA 61.698 61.698 61.582 0.116 RESID 38 (S): CB 62.733 62.733 62.688 0.045 RESID 38 (S): H 8.075 8.075 8.523 -0.448 RESID 39 (L): N 120.667 120.667 118.539 2.128 RESID 39 (L): HA 4.230 4.230 4.401 -0.171 RESID 39 (L): C 177.740 177.740 177.383 0.357 RESID 39 (L): CA 54.303 54.303 55.355 -1.052 RESID 39 (L): CB 41.774 41.774 42.748 -0.974 RESID 39 (L): H 7.419 7.419 7.542 -0.123 RESID 40 (G): N 107.175 107.175 106.408 0.767 RESID 40 (G): C 174.723 174.723 174.077 0.646 RESID 40 (G): CA 45.500 45.500 44.637 0.863 RESID 40 (G): H 7.900 7.900 8.001 -0.101 RESID 41 (Q): N 117.918 117.918 120.346 -2.428 RESID 41 (Q): HA 4.130 4.130 4.556 -0.426 RESID 41 (Q): C 174.428 174.428 175.189 -0.761 RESID 41 (Q): CA 55.000 55.000 54.284 0.716 RESID 41 (Q): CB 29.820 29.820 31.369 -1.549 RESID 41 (Q): H 7.746 7.746 8.149 -0.403 RESID 42 (N): N 119.000 119.000 118.971 0.029 RESID 42 (N): HA 4.600 4.600 4.534 0.066 RESID 42 (N): H 8.250 8.250 8.774 -0.524 RESID 43 (P): HA 5.200 5.200 4.305 0.895 RESID 43 (P): C 177.909 177.909 177.154 0.755 RESID 43 (P): CA 62.284 62.284 63.718 -1.434 RESID 43 (P): CB 31.733 31.733 31.895 -0.162 RESID 44 (T): N 113.390 113.390 112.111 1.279 RESID 44 (T): HA 4.450 4.450 4.164 0.286 RESID 44 (T): C 175.483 175.483 175.835 -0.352 RESID 44 (T): CA 60.526 60.526 62.373 -1.847 RESID 44 (T): CB 71.541 71.541 69.015 2.526 RESID 44 (T): H 8.982 8.982 7.687 1.295 RESID 45 (E): N 120.632 120.632 128.489 -7.857 RESID 45 (E): HA 3.950 3.950 3.936 0.014 RESID 45 (E): C 179.348 179.348 178.257 1.091 RESID 45 (E): CA 59.000 59.000 59.702 -0.702 RESID 45 (E): CB 29.733 29.733 29.503 0.230 RESID 45 (E): H 8.854 8.854 8.572 0.282 RESID 46 (T): N 121.035 121.035 121.724 -0.689 RESID 46 (T): HA 4.121 4.121 4.200 -0.079 RESID 46 (T): C 175.463 175.463 176.890 -1.427 RESID 46 (T): CA 62.324 62.324 65.037 -2.713 RESID 46 (T): CB 70.088 70.088 67.722 2.366 RESID 46 (T): H 8.295 8.295 8.440 -0.145 RESID 47 (G): N 111.232 111.232 106.711 4.521 RESID 47 (G): HA 3.937 3.937 4.001 -0.064 RESID 47 (G): C 174.998 174.998 177.142 -2.144 RESID 47 (G): CA 45.921 45.921 48.021 -2.100 RESID 47 (G): CB 29.820 29.820 29.329 0.491 RESID 47 (G): H 8.720 8.720 8.453 0.267 RESID 48 (A): N 124.417 124.417 122.045 2.372 RESID 48 (A): HA 4.282 4.282 3.999 0.283 RESID 48 (A): C 177.866 177.866 180.013 -2.147 RESID 48 (A): CA 53.825 53.825 54.954 -1.129 RESID 48 (A): CB 19.387 19.387 18.510 0.877 RESID 48 (A): H 8.365 8.365 7.955 0.410 RESID 49 (A): N 122.129 122.129 119.971 2.158 RESID 49 (A): HA 4.246 4.246 3.862 0.384 RESID 49 (A): C 178.647 178.647 180.339 -1.692 RESID 49 (A): CA 53.171 53.171 55.040 -1.869 RESID 49 (A): CB 16.149 16.149 18.506 -2.357 RESID 49 (A): H 8.318 8.318 8.279 0.039 RESID 50 (L): N 120.817 120.817 120.197 0.620 RESID 50 (L): HA 4.125 4.125 4.187 -0.062 RESID 50 (L): C 177.367 177.367 178.548 -1.181 RESID 50 (L): CA 55.726 55.726 57.292 -1.566 RESID 50 (L): CB 42.100 42.100 42.107 -0.007 RESID 50 (L): H 8.126 8.126 7.624 0.502 RESID 51 (S): N 116.273 116.273 115.577 0.696 RESID 51 (S): HA 4.057 4.057 4.055 0.002 RESID 51 (S): C 175.939 175.939 176.941 -1.002 RESID 51 (S): CA 61.429 61.429 62.452 -1.023 RESID 51 (S): CB 28.648 28.648 32.676 -4.028 RESID 51 (S): H 7.917 7.917 7.734 0.183 RESID 52 (W): N 123.132 123.132 119.496 3.636 RESID 52 (W): HA 4.597 4.597 4.052 0.545 RESID 52 (W): C 178.377 178.377 178.281 0.096 RESID 52 (W): CA 61.665 61.665 61.398 0.267 RESID 52 (W): CB 29.388 29.388 28.739 0.649 RESID 52 (W): H 8.732 8.732 8.170 0.562 RESID 53 (Q): N 117.115 117.115 117.831 -0.716 RESID 53 (Q): HA 3.969 3.969 4.374 -0.405 RESID 53 (Q): C 177.779 177.779 177.557 0.222 RESID 53 (Q): CA 59.332 59.332 58.019 1.313 RESID 53 (Q): CB 28.150 28.150 28.208 -0.058 RESID 53 (Q): H 8.480 8.480 7.792 0.688 RESID 54 (A): N 120.557 120.557 121.534 -0.977 RESID 54 (A): HA 4.268 4.268 4.196 0.072 RESID 54 (A): C 181.023 181.023 179.548 1.475 RESID 54 (A): CA 54.640 54.640 54.093 0.547 RESID 54 (A): CB 18.609 18.609 19.114 -0.505 RESID 54 (A): H 8.003 8.003 7.601 0.402 RESID 55 (A): N 122.442 122.442 117.704 4.738 RESID 55 (A): HA 4.117 4.117 4.219 -0.102 RESID 55 (A): C 179.069 179.069 178.101 0.968 RESID 55 (A): CA 55.478 55.478 53.705 1.774 RESID 55 (A): CB 18.235 18.235 19.427 -1.192 RESID 55 (A): H 8.283 8.283 7.907 0.376 RESID 56 (I): N 119.035 119.035 119.965 -0.930 RESID 56 (I): HA 3.811 3.811 4.147 -0.336 RESID 56 (I): C 177.968 177.968 175.203 2.765 RESID 56 (I): CA 65.950 65.950 59.895 6.055 RESID 56 (I): CB 38.315 38.315 36.012 2.303 RESID 56 (I): H 8.682 8.682 7.870 0.811 RESID 57 (D): N 119.160 119.160 122.906 -3.746 RESID 57 (D): HA 4.400 4.400 4.464 -0.064 RESID 57 (D): C 179.117 179.117 177.214 1.903 RESID 57 (D): CA 53.690 53.690 56.071 -2.381 RESID 57 (D): CB 40.640 40.640 40.951 -0.311 RESID 57 (D): H 8.393 8.393 7.818 0.575 RESID 58 (A): N 122.077 122.077 121.235 0.842 RESID 58 (A): HA 4.500 4.500 4.177 0.323 RESID 58 (A): C 180.605 180.605 177.560 3.045 RESID 58 (A): CA 54.968 54.968 52.506 2.462 RESID 58 (A): CB 18.534 18.534 18.672 -0.138 RESID 58 (A): H 8.153 8.153 8.091 0.062 RESID 59 (A): N 123.120 123.120 120.606 2.514 RESID 59 (A): HA 4.046 4.046 3.898 0.148 RESID 59 (A): C 180.385 180.385 177.050 3.335 RESID 59 (A): CA 54.929 54.929 52.377 2.552 RESID 59 (A): H 8.807 8.807 7.847 0.960 RESID 60 (R): N 119.705 119.705 120.675 -0.970 RESID 60 (R): HA 3.988 3.988 4.303 -0.315 RESID 60 (R): C 179.348 179.348 176.644 2.704 RESID 60 (R): CA 59.608 59.608 55.157 4.451 RESID 60 (R): CB 30.295 30.295 30.139 0.156 RESID 60 (R): H 8.674 8.674 8.176 0.498 RESID 61 (Q): N 119.132 119.132 120.545 -1.413 RESID 61 (Q): HA 4.096 4.096 3.972 0.124 RESID 61 (Q): C 177.615 177.615 175.223 2.392 RESID 61 (Q): CA 58.230 58.230 56.799 1.431 RESID 61 (Q): H 8.053 8.053 7.990 0.063 RESID 62 (A): N 120.910 120.910 118.995 1.915 RESID 62 (A): HA 4.177 4.177 3.996 0.181 RESID 62 (A): C 179.311 179.311 176.065 3.246 RESID 62 (A): CA 53.947 53.947 51.761 2.186 RESID 62 (A): CB 18.536 18.536 19.384 -0.848 RESID 62 (A): H 7.920 7.920 7.734 0.186 RESID 63 (K): N 117.863 117.863 122.611 -4.748 RESID 63 (K): HA 4.156 4.156 4.509 -0.353 RESID 63 (K): C 178.324 178.324 176.252 2.072 RESID 63 (K): CA 57.887 57.887 54.023 3.864 RESID 63 (K): CB 31.780 31.780 32.690 -0.910 RESID 63 (K): H 7.680 7.680 8.258 -0.578 RESID 64 (L): N 119.697 119.697 128.054 -8.357 RESID 64 (L): HA 4.193 4.193 4.209 -0.016 RESID 64 (L): C 178.459 178.459 178.344 0.115 RESID 64 (L): CA 56.443 56.443 53.954 2.489 RESID 64 (L): CB 42.161 42.161 43.285 -1.124 RESID 64 (L): H 7.895 7.895 8.334 -0.439 RESID 65 (M): N 117.184 117.184 117.839 -0.655 RESID 65 (M): HA 4.472 4.472 4.263 0.209 RESID 65 (M): C 177.053 177.053 176.081 0.972 RESID 65 (M): CA 55.889 55.889 59.983 -4.094 RESID 65 (M): CB 33.010 33.010 29.235 3.775 RESID 65 (M): H 7.958 7.958 7.556 0.402 RESID 66 (G): HA 3.850 3.850 3.972 -0.122 RESID 66 (G): C 174.137 174.137 176.134 -1.997 RESID 66 (G): CA 45.590 45.590 47.888 -2.298 RESID 66 (G): CB 30.833 30.833 31.028 -0.195 RESID 67 (S): N 115.622 115.622 113.421 2.201 RESID 67 (S): HA 4.472 4.472 4.130 0.342 RESID 67 (S): C 173.300 173.300 176.876 -3.576 RESID 67 (S): CA 58.182 58.182 61.254 -3.071 RESID 67 (S): CB 64.389 64.389 62.323 2.066 RESID 67 (S): H 8.127 8.127 8.389 -0.262 RESID 68 (A): N 131.351 131.351 123.310 8.041 RESID 68 (A): HA 4.200 4.200 3.996 0.204 RESID 68 (A): C 176.792 176.792 177.680 -0.888 RESID 68 (A): CA 54.116 54.116 55.291 -1.175 RESID 68 (A): CB 20.248 20.248 19.403 0.845 RESID 68 (A): H 7.984 7.984 7.665 0.319 RESID 69 (L): N 119.986 119.986 118.320 1.666 RESID 69 (L): HA 3.350 3.350 4.038 -0.688 RESID 69 (L): C 178.468 178.468 177.979 0.489 RESID 69 (L): CA 57.919 57.919 57.655 0.264 RESID 69 (L): CB 41.000 41.000 41.497 -0.497 RESID 69 (L): H 9.062 9.062 8.120 0.942 RESID 70 (T): N 114.834 114.834 115.142 -0.308 RESID 70 (T): HA 4.100 4.100 4.083 0.017 RESID 70 (T): C 176.391 176.391 176.544 -0.153 RESID 70 (T): CA 61.833 61.833 65.889 -4.056 RESID 70 (T): CB 68.267 68.267 68.940 -0.673 RESID 70 (T): H 7.710 7.710 7.675 0.035 RESID 71 (M): N 120.233 120.233 121.779 -1.546 RESID 71 (M): HA 3.850 3.850 4.005 -0.155 RESID 71 (M): C 178.145 178.145 177.806 0.339 RESID 71 (M): CA 58.768 58.768 58.490 0.278 RESID 71 (M): CB 31.233 31.233 32.238 -1.005 RESID 71 (M): H 7.034 7.034 8.181 -1.147 RESID 72 (M): N 118.621 118.621 116.652 1.969 RESID 72 (M): HA 3.800 3.800 4.396 -0.596 RESID 72 (M): C 178.930 178.930 177.009 1.921 RESID 72 (M): CA 56.500 56.500 56.831 -0.332 RESID 72 (M): CB 32.733 32.733 32.164 0.569 RESID 72 (M): H 7.839 7.839 7.545 0.294 RESID 73 (A): N 120.567 120.567 121.292 -0.725 RESID 73 (A): HA 4.135 4.135 4.388 -0.253 RESID 73 (A): C 179.332 179.332 177.553 1.779 RESID 73 (A): CA 54.080 54.080 52.446 1.634 RESID 73 (A): CB 18.453 18.453 17.992 0.461 RESID 73 (A): H 8.240 8.240 8.270 -0.030 RESID 74 (R): N 116.784 116.784 117.391 -0.607 RESID 74 (R): HA 4.137 4.137 4.334 -0.197 RESID 74 (R): C 177.511 177.511 175.773 1.738 RESID 74 (R): CA 57.596 57.596 56.065 1.531 RESID 74 (R): CB 30.406 30.406 30.761 -0.355 RESID 74 (R): H 7.382 7.382 7.835 -0.453 RESID 75 (K): N 118.548 118.548 120.285 -1.737 RESID 75 (K): HA 4.306 4.306 4.499 -0.193 RESID 75 (K): C 176.937 176.937 175.405 1.532 RESID 75 (K): CA 55.000 55.000 55.327 -0.327 RESID 75 (K): CB 32.750 32.750 34.083 -1.333 RESID 75 (K): H 7.732 7.732 7.515 0.217 RESID 76 (M): N 120.367 120.367 122.901 -2.534 RESID 76 (M): HA 4.443 4.443 4.641 -0.198 RESID 76 (M): C 175.539 175.539 176.306 -0.767 RESID 76 (M): CA 55.500 55.500 55.340 0.160 RESID 76 (M): CB 32.733 32.733 31.982 0.751 RESID 76 (M): H 7.863 7.863 8.632 -0.769 N HA C CA CB H RESID 3 (Q): -0.807 -0.117 -0.525 -2.542 -0.637 0.099 RESID 4 (L): 0.505 0.433 0.688 -1.449 0.929 0.059 RESID 5 (T): 0.404 0.158 1.282 -1.107 1.502 0.811 RESID 6 (E): -1.959 -0.021 2.203 -0.540 -0.475 0.255 RESID 7 (E): 0.759 0.272 1.161 0.028 -0.421 0.629 RESID 8 (Q): 1.256 -0.212 -0.386 -0.899 1.016 -0.568 RESID 9 (I): 1.996 -0.309 0.070 1.509 0.370 0.755 RESID 10 (A): -1.632 0.238 1.641 -0.016 -0.283 -0.230 RESID 11 (E): 0.049 0.052 1.789 0.071 -0.516 -0.688 RESID 12 (F): 0.503 0.502 1.731 -2.080 -1.580 0.212 RESID 13 (K): 3.588 0.768 0.943 1.071 0.298 1.843 RESID 14 (E): 2.139 0.255 1.100 -0.013 0.366 0.125 RESID 15 (A): -0.246 0.540 -0.295 0.038 -0.654 0.163 RESID 16 (F): -0.090 -0.589 1.409 1.799 1.229 0.252 RESID 17 (S): -1.072 0.828 -1.408 0.743 0.717 0.156 RESID 18 (L): 0.433 0.130 -1.570 -0.983 -0.094 -0.019 RESID 19 (F): -4.890 0.240 -1.142 -1.094 3.004 -0.314 RESID 20 (D): -3.188 -0.154 0.350 -2.027 -0.253 -0.318 RESID 21 (K): 1.225 0.038 0.842 -0.559 2.090 -0.851 RESID 22 (D): -1.014 0.180 0.352 -1.425 0.051 0.016 RESID 23 (G): 0.197 ----- 0.682 1.206 ----- -0.552 RESID 24 (D): 0.891 -0.154 -0.026 1.075 -0.490 0.031 RESID 25 (G): 3.467 ----- 0.500 -0.512 ----- 1.376 RESID 26 (T): 2.331 0.603 0.882 -0.182 0.676 -0.316 RESID 27 (I): 4.419 -0.303 0.447 1.162 -0.726 1.848 RESID 28 (T): -5.872 0.089 1.553 -1.411 2.038 -0.183 RESID 29 (T): -0.152 -0.173 1.369 0.336 -0.279 0.788 RESID 30 (K): -0.067 0.154 1.265 -0.710 0.771 -0.658 RESID 31 (E): 2.455 -0.033 -0.160 0.116 0.472 -0.427 RESID 32 (L): -0.430 -0.016 0.467 0.149 0.710 0.200 RESID 33 (G): -0.827 ----- -0.546 0.930 ----- 0.155 RESID 34 (T): -0.713 -0.034 1.063 -1.162 0.723 -0.131 RESID 35 (V): 1.132 0.063 1.522 -0.132 0.160 0.633 RESID 36 (M): 0.674 -0.096 1.180 0.883 -0.184 0.182 RESID 37 (R): -2.466 0.535 1.929 -0.086 -0.550 -0.229 RESID 38 (S): 2.433 0.223 -0.895 0.116 0.045 -0.448 RESID 39 (L): 2.128 -0.171 0.357 -1.052 -0.974 -0.123 RESID 40 (G): 0.767 ----- 0.646 0.863 ----- -0.101 RESID 41 (Q): -2.428 -0.426 -0.761 0.716 -1.549 -0.403 RESID 42 (N): 0.029 0.066 ----- ----- ----- -0.524 RESID 43 (P): ----- 0.895 0.755 -1.434 -0.162 ----- RESID 44 (T): 1.279 0.286 -0.352 -1.847 2.526 1.295 RESID 45 (E): -7.857 0.014 1.091 -0.702 0.230 0.282 RESID 46 (T): -0.689 -0.079 -1.427 -2.713 2.366 -0.145 RESID 47 (G): 4.521 -0.064 -2.144 -2.100 0.491 0.267 RESID 48 (A): 2.372 0.283 -2.147 -1.129 0.877 0.410 RESID 49 (A): 2.158 0.384 -1.692 -1.869 -2.357 0.039 RESID 50 (L): 0.620 -0.062 -1.181 -1.566 -0.007 0.502 RESID 51 (S): 0.696 0.002 -1.002 -1.023 -4.028 0.183 RESID 52 (W): 3.636 0.545 0.096 0.267 0.649 0.562 RESID 53 (Q): -0.716 -0.405 0.222 1.313 -0.058 0.688 RESID 54 (A): -0.977 0.072 1.475 0.547 -0.505 0.402 RESID 55 (A): 4.738 -0.102 0.968 1.774 -1.192 0.376 RESID 56 (I): -0.930 -0.336 2.765 6.055 2.303 0.811 RESID 57 (D): -3.746 -0.064 1.903 -2.381 -0.311 0.575 RESID 58 (A): 0.842 0.323 3.045 2.462 -0.138 0.062 RESID 59 (A): 2.514 0.148 3.335 2.552 ----- 0.960 RESID 60 (R): -0.970 -0.315 2.704 4.451 0.156 0.498 RESID 61 (Q): -1.413 0.124 2.392 1.431 ----- 0.063 RESID 62 (A): 1.915 0.181 3.246 2.186 -0.848 0.186 RESID 63 (K): -4.748 -0.353 2.072 3.864 -0.910 -0.578 RESID 64 (L): -8.357 -0.016 0.115 2.489 -1.124 -0.439 RESID 65 (M): -0.655 0.209 0.972 -4.094 3.775 0.402 RESID 66 (G): ----- -0.122 -1.997 -2.298 -0.195 ----- RESID 67 (S): 2.201 0.342 -3.576 -3.071 2.066 -0.262 RESID 68 (A): 8.041 0.204 -0.888 -1.175 0.845 0.319 RESID 69 (L): 1.666 -0.688 0.489 0.264 -0.497 0.942 RESID 70 (T): -0.308 0.017 -0.153 -4.056 -0.673 0.035 RESID 71 (M): -1.546 -0.155 0.339 0.278 -1.005 -1.147 RESID 72 (M): 1.969 -0.596 1.921 -0.332 0.569 0.294 RESID 73 (A): -0.725 -0.253 1.779 1.634 0.461 -0.030 RESID 74 (R): -0.607 -0.197 1.738 1.531 -0.355 -0.453 RESID 75 (K): -1.737 -0.193 1.532 -0.327 -1.333 0.217 RESID 76 (M): -2.534 -0.198 -0.767 0.160 0.751 -0.769 DATA CS_STAT_INFO N RMS: 3.227 ppm Count: 93 Average Difference: 0.030 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 104 Average Difference: -0.094 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.391 ppm Count: 96 Average Difference: -0.483 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.674 ppm Count: 97 Average Difference: 0.057 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 86 Average Difference: -0.205 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 93 Average Difference: -0.161 +/- 0.615 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.507 0.109 RESID 2 (D): C 175.975 175.975 174.931 1.044 RESID 2 (D): CA 54.666 54.666 54.749 -0.083 RESID 2 (D): CB 41.188 41.188 41.306 -0.118 RESID 3 (Q): N 119.995 119.995 118.373 1.622 RESID 3 (Q): HA 4.383 4.383 4.493 -0.110 RESID 3 (Q): C 175.927 175.927 175.705 0.222 RESID 3 (Q): CA 52.653 52.653 55.329 -2.676 RESID 3 (Q): CB 29.234 29.234 29.015 0.219 RESID 3 (Q): H 8.414 8.414 8.529 -0.115 RESID 4 (L): N 123.586 123.586 123.626 -0.040 RESID 4 (L): HA 4.670 4.670 3.983 0.687 RESID 4 (L): C 177.983 177.983 175.970 2.013 RESID 4 (L): CA 54.666 54.666 56.075 -1.409 RESID 4 (L): CB 43.532 43.532 42.243 1.289 RESID 4 (L): H 8.352 8.352 8.339 0.013 RESID 5 (T): N 113.292 113.292 110.002 3.290 RESID 5 (T): HA 4.470 4.470 4.361 0.109 RESID 5 (T): C 175.729 175.729 173.952 1.777 RESID 5 (T): CA 60.526 60.526 61.091 -0.565 RESID 5 (T): CB 71.541 71.541 69.562 1.979 RESID 5 (T): H 8.735 8.735 7.972 0.763 RESID 6 (E): N 120.507 120.507 121.358 -0.851 RESID 6 (E): HA 3.991 3.991 4.042 -0.051 RESID 6 (E): C 179.816 179.816 177.726 2.090 RESID 6 (E): CA 59.940 59.940 59.922 0.018 RESID 6 (E): CB 29.234 29.234 29.750 -0.516 RESID 6 (E): H 9.060 9.060 8.779 0.281 RESID 7 (E): N 120.000 120.000 119.821 0.179 RESID 7 (E): HA 4.085 4.085 3.857 0.228 RESID 7 (E): C 179.588 179.588 178.637 0.951 RESID 7 (E): CA 59.940 59.940 60.290 -0.350 RESID 7 (E): CB 28.833 28.833 29.106 -0.273 RESID 7 (E): H 8.770 8.770 8.160 0.610 RESID 8 (Q): N 120.798 120.798 117.422 3.376 RESID 8 (Q): HA 3.830 3.830 4.117 -0.287 RESID 8 (Q): C 178.179 178.179 178.848 -0.669 RESID 8 (Q): CA 58.320 58.320 59.043 -0.723 RESID 8 (Q): CB 29.233 29.233 28.305 0.928 RESID 8 (Q): H 7.755 7.755 8.448 -0.693 RESID 9 (I): N 119.028 119.028 116.323 2.705 RESID 9 (I): HA 3.600 3.600 3.855 -0.255 RESID 9 (I): C 178.147 178.147 178.257 -0.110 RESID 9 (I): CA 66.620 66.620 65.048 1.572 RESID 9 (I): CB 37.652 37.652 37.131 0.521 RESID 9 (I): H 8.253 8.253 7.428 0.825 RESID 10 (A): N 120.587 120.587 122.506 -1.919 RESID 10 (A): HA 4.140 4.140 3.955 0.185 RESID 10 (A): C 181.279 181.279 179.503 1.776 RESID 10 (A): CA 55.252 55.252 55.200 0.052 RESID 10 (A): CB 17.500 17.500 17.861 -0.361 RESID 10 (A): H 8.051 8.051 8.384 -0.333 RESID 11 (E): N 120.436 120.436 120.825 -0.389 RESID 11 (E): HA 4.195 4.195 4.043 0.152 RESID 11 (E): C 180.542 180.542 178.641 1.901 RESID 11 (E): CA 59.354 59.354 59.389 -0.035 RESID 11 (E): CB 29.234 29.234 29.895 -0.661 RESID 11 (E): H 7.795 7.795 8.580 -0.785 RESID 12 (F): N 120.654 120.654 120.375 0.279 RESID 12 (F): HA 5.050 5.050 4.249 0.801 RESID 12 (F): C 179.155 179.155 177.342 1.813 RESID 12 (F): CA 58.760 58.760 61.269 -2.509 RESID 12 (F): CB 37.000 37.000 39.059 -2.059 RESID 12 (F): H 8.541 8.541 8.483 0.058 RESID 13 (K): N 123.600 123.600 119.769 3.831 RESID 13 (K): HA 3.993 3.993 3.037 0.956 RESID 13 (K): C 179.523 179.523 178.663 0.860 RESID 13 (K): CA 59.940 59.940 58.693 1.248 RESID 13 (K): CB 31.733 31.733 31.576 0.157 RESID 13 (K): H 9.279 9.279 7.756 1.523 RESID 14 (E): N 121.150 121.150 119.301 1.849 RESID 14 (E): HA 4.121 4.121 3.901 0.220 RESID 14 (E): C 179.859 179.859 178.849 1.010 RESID 14 (E): CA 59.354 59.354 59.225 0.129 RESID 14 (E): CB 29.733 29.733 29.580 0.153 RESID 14 (E): H 8.036 8.036 8.155 -0.119 RESID 15 (A): N 122.010 122.010 121.786 0.224 RESID 15 (A): HA 4.349 4.349 3.645 0.704 RESID 15 (A): C 178.785 178.785 179.095 -0.310 RESID 15 (A): CA 55.252 55.252 54.725 0.527 RESID 15 (A): CB 18.000 18.000 18.243 -0.243 RESID 15 (A): H 8.034 8.034 8.179 -0.145 RESID 16 (F): N 119.032 119.032 119.135 -0.103 RESID 16 (F): HA 3.300 3.300 4.001 -0.701 RESID 16 (F): C 178.534 178.534 177.055 1.479 RESID 16 (F): CA 62.000 62.000 60.988 1.012 RESID 16 (F): CB 40.000 40.000 38.722 1.278 RESID 16 (F): H 8.633 8.633 8.583 0.050 RESID 17 (S): N 113.786 113.786 113.334 0.452 RESID 17 (S): HA 4.100 4.100 3.511 0.589 RESID 17 (S): C 174.639 174.639 175.811 -1.172 RESID 17 (S): CA 61.500 61.500 59.965 1.535 RESID 17 (S): CB 63.500 63.500 62.809 0.691 RESID 17 (S): H 8.215 8.215 7.640 0.575 RESID 18 (L): N 120.113 120.113 119.892 0.221 RESID 18 (L): HA 3.880 3.880 3.816 0.064 RESID 18 (L): C 177.151 177.151 178.348 -1.197 RESID 18 (L): CA 56.500 56.500 57.038 -0.538 RESID 18 (L): CB 41.500 41.500 41.783 -0.283 RESID 18 (L): H 7.417 7.417 7.123 0.294 RESID 19 (F): N 112.070 112.070 116.244 -4.174 RESID 19 (F): HA 4.400 4.400 4.187 0.213 RESID 19 (F): C 175.699 175.699 176.666 -0.967 RESID 19 (F): CA 58.400 58.400 58.709 -0.309 RESID 19 (F): CB 41.900 41.900 38.728 3.171 RESID 19 (F): H 7.043 7.043 7.222 -0.179 RESID 20 (D): N 116.223 116.223 119.215 -2.992 RESID 20 (D): HA 4.600 4.600 4.588 0.012 RESID 20 (D): C 177.625 177.625 177.360 0.265 RESID 20 (D): CA 52.322 52.322 54.527 -2.205 RESID 20 (D): CB 39.430 39.430 39.720 -0.290 RESID 20 (D): H 7.484 7.484 7.556 -0.072 RESID 21 (K): N 124.544 124.544 123.511 1.033 RESID 21 (K): HA 4.000 4.000 3.900 0.100 RESID 21 (K): C 178.513 178.513 177.272 1.241 RESID 21 (K): CA 57.700 57.700 58.462 -0.762 RESID 21 (K): CB 34.200 34.200 32.221 1.979 RESID 21 (K): H 7.601 7.601 8.312 -0.711 RESID 22 (D): N 114.320 114.320 113.971 0.349 RESID 22 (D): HA 4.634 4.634 4.455 0.179 RESID 22 (D): C 178.039 178.039 177.007 1.032 RESID 22 (D): CA 52.908 52.908 54.086 -1.178 RESID 22 (D): CB 40.016 40.016 39.880 0.136 RESID 22 (D): H 8.241 8.241 7.979 0.262 RESID 23 (G): N 109.478 109.478 107.847 1.631 RESID 23 (G): C 175.427 175.427 175.337 0.090 RESID 23 (G): CA 47.048 47.048 46.090 0.958 RESID 23 (G): H 7.680 7.680 7.613 0.067 RESID 24 (D): N 121.007 121.007 120.067 0.940 RESID 24 (D): HA 4.500 4.500 4.460 0.041 RESID 24 (D): C 177.660 177.660 177.766 -0.106 RESID 24 (D): CA 54.080 54.080 53.800 0.280 RESID 24 (D): CB 40.602 40.602 41.618 -1.016 RESID 24 (D): H 8.523 8.523 8.713 -0.190 RESID 25 (G): N 112.961 112.961 109.419 3.542 RESID 25 (G): C 174.198 174.198 174.047 0.151 RESID 25 (G): CA 45.290 45.290 45.133 0.157 RESID 25 (G): H 10.539 10.539 9.341 1.198 RESID 26 (T): N 112.593 112.593 112.465 0.128 RESID 26 (T): HA 5.560 5.560 5.158 0.402 RESID 26 (T): C 173.991 173.991 173.454 0.537 RESID 26 (T): CA 59.500 59.500 59.825 -0.325 RESID 26 (T): CB 73.299 73.299 72.689 0.610 RESID 26 (T): H 8.304 8.304 8.649 -0.345 RESID 27 (I): N 126.868 126.868 122.542 4.326 RESID 27 (I): HA 4.750 4.750 5.014 -0.264 RESID 27 (I): C 176.338 176.338 175.976 0.362 RESID 27 (I): CA 61.112 61.112 60.300 0.812 RESID 27 (I): CB 40.000 40.000 40.100 -0.100 RESID 27 (I): H 9.988 9.988 8.253 1.735 RESID 28 (T): N 116.237 116.237 120.182 -3.945 RESID 28 (T): HA 4.850 4.850 4.959 -0.109 RESID 28 (T): C 176.422 176.422 175.695 0.727 RESID 28 (T): CA 59.000 59.000 60.270 -1.270 RESID 28 (T): CB 72.713 72.713 71.693 1.020 RESID 28 (T): H 8.233 8.233 8.553 -0.320 RESID 29 (T): N 114.660 114.660 116.064 -1.404 RESID 29 (T): HA 3.800 3.800 4.009 -0.209 RESID 29 (T): C 177.772 177.772 176.693 1.079 RESID 29 (T): CA 66.767 66.767 66.046 0.721 RESID 29 (T): CB 68.611 68.611 68.269 0.342 RESID 29 (T): H 9.316 9.316 8.898 0.418 RESID 30 (K): N 121.300 121.300 120.786 0.514 RESID 30 (K): HA 4.128 4.128 4.036 0.092 RESID 30 (K): C 180.194 180.194 178.828 1.366 RESID 30 (K): CA 59.354 59.354 59.935 -0.581 RESID 30 (K): CB 32.164 32.164 31.823 0.341 RESID 30 (K): H 7.900 7.900 8.406 -0.506 RESID 31 (E): N 122.184 122.184 119.486 2.698 RESID 31 (E): HA 4.000 4.000 4.020 -0.020 RESID 31 (E): C 178.964 178.964 178.996 -0.032 RESID 31 (E): CA 59.940 59.940 59.791 0.149 RESID 31 (E): CB 29.820 29.820 29.390 0.430 RESID 31 (E): H 7.900 7.900 8.221 -0.321 RESID 32 (L): N 120.000 120.000 120.592 -0.592 RESID 32 (L): HA 4.150 4.150 4.095 0.055 RESID 32 (L): C 179.190 179.190 178.392 0.798 RESID 32 (L): CA 58.182 58.182 57.995 0.187 RESID 32 (L): CB 42.360 42.360 41.569 0.791 RESID 32 (L): H 8.600 8.600 8.065 0.535 RESID 33 (G): N 105.412 105.412 105.998 -0.586 RESID 33 (G): C 175.371 175.371 175.978 -0.607 RESID 33 (G): CA 48.806 48.806 47.777 1.029 RESID 33 (G): H 8.730 8.730 8.575 0.155 RESID 34 (T): N 118.762 118.762 119.541 -0.779 RESID 34 (T): HA 3.950 3.950 3.971 -0.021 RESID 34 (T): C 177.681 177.681 176.839 0.842 RESID 34 (T): CA 66.767 66.767 67.014 -0.247 RESID 34 (T): CB 69.197 69.197 68.384 0.813 RESID 34 (T): H 8.104 8.104 7.942 0.162 RESID 35 (V): N 122.943 122.943 122.111 0.832 RESID 35 (V): HA 3.670 3.670 3.631 0.039 RESID 35 (V): C 179.691 179.691 178.231 1.460 RESID 35 (V): CA 66.567 66.567 66.529 0.038 RESID 35 (V): CB 31.833 31.833 31.710 0.123 RESID 35 (V): H 8.230 8.230 7.503 0.727 RESID 36 (M): N 118.074 118.074 117.997 0.077 RESID 36 (M): HA 4.124 4.124 4.103 0.021 RESID 36 (M): C 179.518 179.518 178.274 1.244 RESID 36 (M): CA 58.400 58.400 59.504 -1.103 RESID 36 (M): CB 31.233 31.233 32.492 -1.259 RESID 36 (M): H 8.746 8.746 8.419 0.327 RESID 37 (R): N 118.931 118.931 120.667 -1.736 RESID 37 (R): HA 4.850 4.850 4.076 0.774 RESID 37 (R): C 181.608 181.608 179.556 2.052 RESID 37 (R): CA 59.354 59.354 59.526 -0.172 RESID 37 (R): CB 29.820 29.820 30.312 -0.492 RESID 37 (R): H 8.559 8.559 8.798 -0.239 RESID 38 (S): N 119.164 119.164 115.775 3.389 RESID 38 (S): HA 4.445 4.445 4.263 0.182 RESID 38 (S): C 175.212 175.212 175.801 -0.589 RESID 38 (S): CA 61.698 61.698 61.237 0.461 RESID 38 (S): CB 62.733 62.733 62.926 -0.193 RESID 38 (S): H 8.075 8.075 8.322 -0.247 RESID 39 (L): N 120.667 120.667 119.522 1.145 RESID 39 (L): HA 4.230 4.230 4.429 -0.199 RESID 39 (L): C 177.740 177.740 177.253 0.487 RESID 39 (L): CA 54.303 54.303 55.280 -0.977 RESID 39 (L): CB 41.774 41.774 42.920 -1.146 RESID 39 (L): H 7.419 7.419 7.482 -0.063 RESID 40 (G): N 107.175 107.175 106.246 0.929 RESID 40 (G): C 174.723 174.723 174.448 0.275 RESID 40 (G): CA 45.500 45.500 44.553 0.947 RESID 40 (G): H 7.900 7.900 7.867 0.033 RESID 41 (Q): N 117.918 117.918 120.125 -2.207 RESID 41 (Q): HA 4.130 4.130 4.301 -0.171 RESID 41 (Q): C 174.428 174.428 175.253 -0.825 RESID 41 (Q): CA 55.000 55.000 55.272 -0.272 RESID 41 (Q): CB 29.820 29.820 29.671 0.149 RESID 41 (Q): H 7.746 7.746 8.110 -0.364 RESID 42 (N): N 119.000 119.000 120.832 -1.832 RESID 42 (N): HA 4.600 4.600 4.529 0.071 RESID 42 (N): H 8.250 8.250 8.714 -0.464 RESID 43 (P): HA 5.200 5.200 4.232 0.968 RESID 43 (P): C 177.909 177.909 176.976 0.933 RESID 43 (P): CA 62.284 62.284 63.742 -1.458 RESID 43 (P): CB 31.733 31.733 31.849 -0.116 RESID 44 (T): N 113.390 113.390 110.800 2.590 RESID 44 (T): HA 4.450 4.450 4.132 0.318 RESID 44 (T): C 175.483 175.483 175.856 -0.373 RESID 44 (T): CA 60.526 60.526 62.683 -2.157 RESID 44 (T): CB 71.541 71.541 68.095 3.446 RESID 44 (T): H 8.982 8.982 7.803 1.179 RESID 45 (E): N 120.632 120.632 124.339 -3.707 RESID 45 (E): HA 3.950 3.950 3.925 0.025 RESID 45 (E): C 179.348 179.348 177.632 1.716 RESID 45 (E): CA 59.000 59.000 58.762 0.238 RESID 45 (E): CB 29.733 29.733 28.783 0.950 RESID 45 (E): H 8.854 8.854 8.817 0.037 RESID 46 (T): N 121.035 121.035 122.125 -1.090 RESID 46 (T): HA 4.121 4.121 4.437 -0.316 RESID 46 (T): C 175.463 175.463 176.686 -1.223 RESID 46 (T): CA 62.324 62.324 64.276 -1.952 RESID 46 (T): CB 70.088 70.088 68.376 1.712 RESID 46 (T): H 8.295 8.295 8.163 0.132 RESID 47 (G): N 111.232 111.232 108.770 2.462 RESID 47 (G): HA 3.937 3.937 4.021 -0.084 RESID 47 (G): C 174.998 174.998 177.193 -2.195 RESID 47 (G): CA 45.921 45.921 48.144 -2.223 RESID 47 (G): CB 29.820 29.820 29.594 0.226 RESID 47 (G): H 8.720 8.720 7.765 0.955 RESID 48 (A): N 124.417 124.417 121.184 3.233 RESID 48 (A): HA 4.282 4.282 3.935 0.347 RESID 48 (A): C 177.866 177.866 179.889 -2.023 RESID 48 (A): CA 53.825 53.825 55.670 -1.845 RESID 48 (A): CB 19.387 19.387 18.541 0.846 RESID 48 (A): H 8.365 8.365 7.435 0.930 RESID 49 (A): N 122.129 122.129 121.233 0.896 RESID 49 (A): HA 4.246 4.246 3.882 0.364 RESID 49 (A): C 178.647 178.647 180.173 -1.526 RESID 49 (A): CA 53.171 53.171 55.586 -2.415 RESID 49 (A): CB 16.149 16.149 18.552 -2.403 RESID 49 (A): H 8.318 8.318 7.692 0.626 RESID 50 (L): N 120.817 120.817 120.474 0.343 RESID 50 (L): HA 4.125 4.125 4.136 -0.011 RESID 50 (L): C 177.367 177.367 178.859 -1.492 RESID 50 (L): CA 55.726 55.726 57.781 -2.055 RESID 50 (L): CB 42.100 42.100 42.120 -0.020 RESID 50 (L): H 8.126 8.126 7.878 0.248 RESID 51 (S): N 116.273 116.273 115.532 0.741 RESID 51 (S): HA 4.057 4.057 4.173 -0.116 RESID 51 (S): C 175.939 175.939 177.201 -1.262 RESID 51 (S): CA 61.429 61.429 61.192 0.237 RESID 51 (S): CB 28.648 28.648 32.276 -3.628 RESID 51 (S): H 7.917 7.917 7.965 -0.048 RESID 52 (W): N 123.132 123.132 121.028 2.104 RESID 52 (W): HA 4.597 4.597 4.070 0.527 RESID 52 (W): C 178.377 178.377 178.260 0.117 RESID 52 (W): CA 61.665 61.665 61.756 -0.091 RESID 52 (W): CB 29.388 29.388 28.655 0.733 RESID 52 (W): H 8.732 8.732 8.972 -0.240 RESID 53 (Q): N 117.115 117.115 118.610 -1.495 RESID 53 (Q): HA 3.969 3.969 4.028 -0.059 RESID 53 (Q): C 177.779 177.779 177.830 -0.051 RESID 53 (Q): CA 59.332 59.332 58.854 0.478 RESID 53 (Q): CB 28.150 28.150 28.140 0.011 RESID 53 (Q): H 8.480 8.480 7.963 0.517 RESID 54 (A): N 120.557 120.557 121.697 -1.140 RESID 54 (A): HA 4.268 4.268 4.171 0.097 RESID 54 (A): C 181.023 181.023 179.272 1.751 RESID 54 (A): CA 54.640 54.640 53.908 0.732 RESID 54 (A): CB 18.609 18.609 19.081 -0.472 RESID 54 (A): H 8.003 8.003 7.371 0.632 RESID 55 (A): N 122.442 122.442 121.678 0.764 RESID 55 (A): HA 4.117 4.117 3.994 0.123 RESID 55 (A): C 179.069 179.069 178.244 0.825 RESID 55 (A): CA 55.478 55.478 54.817 0.661 RESID 55 (A): CB 18.235 18.235 19.116 -0.881 RESID 55 (A): H 8.283 8.283 7.960 0.323 RESID 56 (I): N 119.035 119.035 120.064 -1.029 RESID 56 (I): HA 3.811 3.811 3.918 -0.107 RESID 56 (I): C 177.968 177.968 176.839 1.129 RESID 56 (I): CA 65.950 65.950 62.638 3.312 RESID 56 (I): CB 38.315 38.315 38.747 -0.432 RESID 56 (I): H 8.682 8.682 7.894 0.788 RESID 57 (D): N 119.160 119.160 127.218 -8.058 RESID 57 (D): HA 4.400 4.400 4.526 -0.126 RESID 57 (D): C 179.117 179.117 176.820 2.297 RESID 57 (D): CA 53.690 53.690 55.697 -2.007 RESID 57 (D): CB 40.640 40.640 41.115 -0.475 RESID 57 (D): H 8.393 8.393 8.841 -0.448 RESID 58 (A): N 122.077 122.077 121.387 0.690 RESID 58 (A): HA 4.500 4.500 4.220 0.280 RESID 58 (A): C 180.605 180.605 177.952 2.653 RESID 58 (A): CA 54.968 54.968 51.166 3.802 RESID 58 (A): CB 18.534 18.534 19.268 -0.734 RESID 58 (A): H 8.153 8.153 7.647 0.506 RESID 59 (A): N 123.120 123.120 121.470 1.650 RESID 59 (A): HA 4.046 4.046 3.922 0.124 RESID 59 (A): C 180.385 180.385 177.962 2.423 RESID 59 (A): CA 54.929 54.929 52.999 1.930 RESID 59 (A): H 8.807 8.807 8.327 0.480 RESID 60 (R): N 119.705 119.705 121.094 -1.389 RESID 60 (R): HA 3.988 3.988 4.201 -0.213 RESID 60 (R): C 179.348 179.348 177.660 1.688 RESID 60 (R): CA 59.608 59.608 55.854 3.754 RESID 60 (R): CB 30.295 30.295 30.905 -0.610 RESID 60 (R): H 8.674 8.674 8.305 0.369 RESID 61 (Q): N 119.132 119.132 120.047 -0.915 RESID 61 (Q): HA 4.096 4.096 4.021 0.075 RESID 61 (Q): C 177.615 177.615 174.554 3.061 RESID 61 (Q): CA 58.230 58.230 55.816 2.414 RESID 61 (Q): H 8.053 8.053 9.523 -1.470 RESID 62 (A): N 120.910 120.910 120.277 0.633 RESID 62 (A): HA 4.177 4.177 5.088 -0.911 RESID 62 (A): C 179.311 179.311 176.492 2.819 RESID 62 (A): CA 53.947 53.947 49.559 4.388 RESID 62 (A): CB 18.536 18.536 22.441 -3.905 RESID 62 (A): H 7.920 7.920 8.181 -0.261 RESID 63 (K): N 117.863 117.863 122.792 -4.929 RESID 63 (K): HA 4.156 4.156 4.545 -0.389 RESID 63 (K): C 178.324 178.324 176.209 2.115 RESID 63 (K): CA 57.887 57.887 53.456 4.431 RESID 63 (K): CB 31.780 31.780 32.321 -0.541 RESID 63 (K): H 7.680 7.680 8.420 -0.740 RESID 64 (L): N 119.697 119.697 129.246 -9.549 RESID 64 (L): HA 4.193 4.193 4.319 -0.126 RESID 64 (L): C 178.459 178.459 178.448 0.011 RESID 64 (L): CA 56.443 56.443 54.918 1.525 RESID 64 (L): CB 42.161 42.161 42.488 -0.327 RESID 64 (L): H 7.895 7.895 8.493 -0.598 RESID 65 (M): N 117.184 117.184 116.496 0.688 RESID 65 (M): HA 4.472 4.472 4.636 -0.164 RESID 65 (M): C 177.053 177.053 176.204 0.849 RESID 65 (M): CA 55.889 55.889 58.091 -2.202 RESID 65 (M): CB 33.010 33.010 29.355 3.655 RESID 65 (M): H 7.958 7.958 7.565 0.393 RESID 66 (G): HA 3.850 3.850 4.096 -0.246 RESID 66 (G): C 174.137 174.137 176.108 -1.971 RESID 66 (G): CA 45.590 45.590 47.439 -1.849 RESID 66 (G): CB 30.833 30.833 30.999 -0.166 RESID 67 (S): N 115.622 115.622 114.015 1.607 RESID 67 (S): HA 4.472 4.472 4.170 0.302 RESID 67 (S): C 173.300 173.300 176.729 -3.429 RESID 67 (S): CA 58.182 58.182 61.456 -3.274 RESID 67 (S): CB 64.389 64.389 62.260 2.129 RESID 67 (S): H 8.127 8.127 8.555 -0.428 RESID 68 (A): N 131.351 131.351 123.512 7.839 RESID 68 (A): HA 4.200 4.200 4.067 0.133 RESID 68 (A): C 176.792 176.792 177.220 -0.428 RESID 68 (A): CA 54.116 54.116 55.394 -1.278 RESID 68 (A): CB 20.248 20.248 19.392 0.855 RESID 68 (A): H 7.984 7.984 7.356 0.628 RESID 69 (L): N 119.986 119.986 119.370 0.616 RESID 69 (L): HA 3.350 3.350 3.693 -0.343 RESID 69 (L): C 178.468 178.468 178.484 -0.016 RESID 69 (L): CA 57.919 57.919 57.996 -0.077 RESID 69 (L): CB 41.000 41.000 41.206 -0.206 RESID 69 (L): H 9.062 9.062 7.641 1.421 RESID 70 (T): N 114.834 114.834 115.344 -0.510 RESID 70 (T): HA 4.100 4.100 3.804 0.296 RESID 70 (T): C 176.391 176.391 176.542 -0.151 RESID 70 (T): CA 61.833 61.833 66.804 -4.971 RESID 70 (T): CB 68.267 68.267 68.917 -0.650 RESID 70 (T): H 7.710 7.710 8.313 -0.603 RESID 71 (M): N 120.233 120.233 119.125 1.108 RESID 71 (M): HA 3.850 3.850 3.935 -0.085 RESID 71 (M): C 178.145 178.145 178.371 -0.226 RESID 71 (M): CA 58.768 58.768 58.653 0.115 RESID 71 (M): CB 31.233 31.233 32.070 -0.837 RESID 71 (M): H 7.034 7.034 7.579 -0.545 RESID 72 (M): N 118.621 118.621 116.853 1.768 RESID 72 (M): HA 3.800 3.800 4.069 -0.269 RESID 72 (M): C 178.930 178.930 176.091 2.839 RESID 72 (M): CA 56.500 56.500 57.510 -1.010 RESID 72 (M): CB 32.733 32.733 32.237 0.496 RESID 72 (M): H 7.839 7.839 7.496 0.343 RESID 73 (A): N 120.567 120.567 120.509 0.058 RESID 73 (A): HA 4.135 4.135 4.537 -0.402 RESID 73 (A): C 179.332 179.332 177.118 2.214 RESID 73 (A): CA 54.080 54.080 50.949 3.131 RESID 73 (A): CB 18.453 18.453 19.213 -0.760 RESID 73 (A): H 8.240 8.240 7.840 0.400 RESID 74 (R): N 116.784 116.784 121.739 -4.955 RESID 74 (R): HA 4.137 4.137 4.139 -0.002 RESID 74 (R): C 177.511 177.511 176.907 0.604 RESID 74 (R): CA 57.596 57.596 58.406 -0.810 RESID 74 (R): CB 30.406 30.406 30.429 -0.023 RESID 74 (R): H 7.382 7.382 7.706 -0.324 RESID 75 (K): N 118.548 118.548 118.711 -0.163 RESID 75 (K): HA 4.306 4.306 4.191 0.115 RESID 75 (K): C 176.937 176.937 176.386 0.551 RESID 75 (K): CA 55.000 55.000 56.440 -1.440 RESID 75 (K): CB 32.750 32.750 33.098 -0.348 RESID 75 (K): H 7.732 7.732 8.145 -0.413 RESID 76 (M): N 120.367 120.367 118.833 1.534 RESID 76 (M): HA 4.443 4.443 4.238 0.205 RESID 76 (M): C 175.539 175.539 174.890 0.649 RESID 76 (M): CA 55.500 55.500 56.765 -1.265 RESID 76 (M): CB 32.733 32.733 32.586 0.147 RESID 76 (M): H 7.863 7.863 8.179 -0.316 N HA C CA CB H RESID 3 (Q): 1.622 -0.110 0.222 -2.676 0.219 -0.115 RESID 4 (L): -0.040 0.687 2.013 -1.409 1.289 0.013 RESID 5 (T): 3.290 0.109 1.777 -0.565 1.979 0.763 RESID 6 (E): -0.851 -0.051 2.090 0.018 -0.516 0.281 RESID 7 (E): 0.179 0.228 0.951 -0.350 -0.273 0.610 RESID 8 (Q): 3.376 -0.287 -0.669 -0.723 0.928 -0.693 RESID 9 (I): 2.705 -0.255 -0.110 1.572 0.521 0.825 RESID 10 (A): -1.919 0.185 1.776 0.052 -0.361 -0.333 RESID 11 (E): -0.389 0.152 1.901 -0.035 -0.661 -0.785 RESID 12 (F): 0.279 0.801 1.813 -2.509 -2.059 0.058 RESID 13 (K): 3.831 0.956 0.860 1.248 0.157 1.523 RESID 14 (E): 1.849 0.220 1.010 0.129 0.153 -0.119 RESID 15 (A): 0.224 0.704 -0.310 0.527 -0.243 -0.145 RESID 16 (F): -0.103 -0.701 1.479 1.012 1.278 0.050 RESID 17 (S): 0.452 0.589 -1.172 1.535 0.691 0.575 RESID 18 (L): 0.221 0.064 -1.197 -0.538 -0.283 0.294 RESID 19 (F): -4.174 0.213 -0.967 -0.309 3.171 -0.179 RESID 20 (D): -2.992 0.012 0.265 -2.205 -0.290 -0.072 RESID 21 (K): 1.033 0.100 1.241 -0.762 1.979 -0.711 RESID 22 (D): 0.349 0.179 1.032 -1.178 0.136 0.262 RESID 23 (G): 1.631 ----- 0.090 0.958 ----- 0.067 RESID 24 (D): 0.940 0.041 -0.106 0.280 -1.016 -0.190 RESID 25 (G): 3.542 ----- 0.151 0.157 ----- 1.198 RESID 26 (T): 0.128 0.402 0.537 -0.325 0.610 -0.345 RESID 27 (I): 4.326 -0.264 0.362 0.812 -0.100 1.735 RESID 28 (T): -3.945 -0.109 0.727 -1.270 1.020 -0.320 RESID 29 (T): -1.404 -0.209 1.079 0.721 0.342 0.418 RESID 30 (K): 0.514 0.092 1.366 -0.581 0.341 -0.506 RESID 31 (E): 2.698 -0.020 -0.032 0.149 0.430 -0.321 RESID 32 (L): -0.592 0.055 0.798 0.187 0.791 0.535 RESID 33 (G): -0.586 ----- -0.607 1.029 ----- 0.155 RESID 34 (T): -0.779 -0.021 0.842 -0.247 0.813 0.162 RESID 35 (V): 0.832 0.039 1.460 0.038 0.123 0.727 RESID 36 (M): 0.077 0.021 1.244 -1.103 -1.259 0.327 RESID 37 (R): -1.736 0.774 2.052 -0.172 -0.492 -0.239 RESID 38 (S): 3.389 0.182 -0.589 0.461 -0.193 -0.247 RESID 39 (L): 1.145 -0.199 0.487 -0.977 -1.146 -0.063 RESID 40 (G): 0.929 ----- 0.275 0.947 ----- 0.033 RESID 41 (Q): -2.207 -0.171 -0.825 -0.272 0.149 -0.364 RESID 42 (N): -1.832 0.071 ----- ----- ----- -0.464 RESID 43 (P): ----- 0.968 0.933 -1.458 -0.116 ----- RESID 44 (T): 2.590 0.318 -0.373 -2.157 3.446 1.179 RESID 45 (E): -3.707 0.025 1.716 0.238 0.950 0.037 RESID 46 (T): -1.090 -0.316 -1.223 -1.952 1.712 0.132 RESID 47 (G): 2.462 -0.084 -2.195 -2.223 0.226 0.955 RESID 48 (A): 3.233 0.347 -2.023 -1.845 0.846 0.930 RESID 49 (A): 0.896 0.364 -1.526 -2.415 -2.403 0.626 RESID 50 (L): 0.343 -0.011 -1.492 -2.055 -0.020 0.248 RESID 51 (S): 0.741 -0.116 -1.262 0.237 -3.628 -0.048 RESID 52 (W): 2.104 0.527 0.117 -0.091 0.733 -0.240 RESID 53 (Q): -1.495 -0.059 -0.051 0.478 0.011 0.517 RESID 54 (A): -1.140 0.097 1.751 0.732 -0.472 0.632 RESID 55 (A): 0.764 0.123 0.825 0.661 -0.881 0.323 RESID 56 (I): -1.029 -0.107 1.129 3.312 -0.432 0.788 RESID 57 (D): -8.058 -0.126 2.297 -2.007 -0.475 -0.448 RESID 58 (A): 0.690 0.280 2.653 3.802 -0.734 0.506 RESID 59 (A): 1.650 0.124 2.423 1.930 ----- 0.480 RESID 60 (R): -1.389 -0.213 1.688 3.754 -0.610 0.369 RESID 61 (Q): -0.915 0.075 3.061 2.414 ----- -1.470 RESID 62 (A): 0.633 -0.911 2.819 4.388 -3.905 -0.261 RESID 63 (K): -4.929 -0.389 2.115 4.431 -0.541 -0.740 RESID 64 (L): -9.549 -0.126 0.011 1.525 -0.327 -0.598 RESID 65 (M): 0.688 -0.164 0.849 -2.202 3.655 0.393 RESID 66 (G): ----- -0.246 -1.971 -1.849 -0.166 ----- RESID 67 (S): 1.607 0.302 -3.429 -3.274 2.129 -0.428 RESID 68 (A): 7.839 0.133 -0.428 -1.278 0.855 0.628 RESID 69 (L): 0.616 -0.343 -0.016 -0.077 -0.206 1.421 RESID 70 (T): -0.510 0.296 -0.151 -4.971 -0.650 -0.603 RESID 71 (M): 1.108 -0.085 -0.226 0.115 -0.837 -0.545 RESID 72 (M): 1.768 -0.269 2.839 -1.010 0.496 0.343 RESID 73 (A): 0.058 -0.402 2.214 3.131 -0.760 0.400 RESID 74 (R): -4.955 -0.002 0.604 -0.810 -0.023 -0.324 RESID 75 (K): -0.163 0.115 0.551 -1.440 -0.348 -0.413 RESID 76 (M): 1.534 0.205 0.649 -1.265 0.147 -0.316 DATA CS_STAT_INFO N RMS: 3.539 ppm Count: 93 Average Difference: 0.189 +/- 3.553 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 104 Average Difference: -0.100 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 96 Average Difference: -0.446 +/- 1.263 ppm DATA CS_STAT_INFO CA RMS: 1.688 ppm Count: 97 Average Difference: 0.091 +/- 1.695 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 86 Average Difference: -0.087 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 93 Average Difference: -0.118 +/- 0.603 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.616 4.616 4.917 -0.301 RESID 2 (D): C 175.975 175.975 175.810 0.165 RESID 2 (D): CA 54.666 54.666 55.276 -0.610 RESID 2 (D): CB 41.188 41.188 41.319 -0.131 RESID 3 (Q): N 119.995 119.995 122.489 -2.494 RESID 3 (Q): HA 4.383 4.383 4.473 -0.090 RESID 3 (Q): C 175.927 175.927 174.531 1.396 RESID 3 (Q): CA 52.653 52.653 55.031 -2.378 RESID 3 (Q): CB 29.234 29.234 30.758 -1.524 RESID 3 (Q): H 8.414 8.414 8.437 -0.023 RESID 4 (L): N 123.586 123.586 120.264 3.322 RESID 4 (L): HA 4.670 4.670 4.207 0.464 RESID 4 (L): C 177.983 177.983 174.977 3.006 RESID 4 (L): CA 54.666 54.666 55.616 -0.950 RESID 4 (L): CB 43.532 43.532 42.338 1.194 RESID 4 (L): H 8.352 8.352 8.509 -0.157 RESID 5 (T): N 113.292 113.292 112.141 1.151 RESID 5 (T): HA 4.470 4.470 4.494 -0.024 RESID 5 (T): C 175.729 175.729 174.093 1.636 RESID 5 (T): CA 60.526 60.526 61.343 -0.817 RESID 5 (T): CB 71.541 71.541 69.405 2.136 RESID 5 (T): H 8.735 8.735 7.995 0.740 RESID 6 (E): N 120.507 120.507 121.537 -1.030 RESID 6 (E): HA 3.991 3.991 3.951 0.040 RESID 6 (E): C 179.816 179.816 178.033 1.783 RESID 6 (E): CA 59.940 59.940 60.197 -0.257 RESID 6 (E): CB 29.234 29.234 29.738 -0.504 RESID 6 (E): H 9.060 9.060 8.909 0.151 RESID 7 (E): N 120.000 120.000 118.064 1.936 RESID 7 (E): HA 4.085 4.085 3.925 0.160 RESID 7 (E): C 179.588 179.588 179.069 0.519 RESID 7 (E): CA 59.940 59.940 59.353 0.587 RESID 7 (E): CB 28.833 28.833 28.317 0.516 RESID 7 (E): H 8.770 8.770 8.369 0.401 RESID 8 (Q): N 120.798 120.798 118.685 2.113 RESID 8 (Q): HA 3.830 3.830 4.147 -0.317 RESID 8 (Q): C 178.179 178.179 178.710 -0.531 RESID 8 (Q): CA 58.320 58.320 58.820 -0.500 RESID 8 (Q): CB 29.233 29.233 27.897 1.336 RESID 8 (Q): H 7.755 7.755 8.458 -0.703 RESID 9 (I): N 119.028 119.028 116.424 2.604 RESID 9 (I): HA 3.600 3.600 4.000 -0.400 RESID 9 (I): C 178.147 178.147 177.791 0.356 RESID 9 (I): CA 66.620 66.620 64.864 1.756 RESID 9 (I): CB 37.652 37.652 37.387 0.265 RESID 9 (I): H 8.253 8.253 7.453 0.800 RESID 10 (A): N 120.587 120.587 123.073 -2.486 RESID 10 (A): HA 4.140 4.140 3.861 0.279 RESID 10 (A): C 181.279 181.279 179.700 1.579 RESID 10 (A): CA 55.252 55.252 55.353 -0.101 RESID 10 (A): CB 17.500 17.500 17.952 -0.452 RESID 10 (A): H 8.051 8.051 7.952 0.099 RESID 11 (E): N 120.436 120.436 119.257 1.179 RESID 11 (E): HA 4.195 4.195 4.082 0.113 RESID 11 (E): C 180.542 180.542 179.119 1.423 RESID 11 (E): CA 59.354 59.354 59.308 0.046 RESID 11 (E): CB 29.234 29.234 29.306 -0.073 RESID 11 (E): H 7.795 7.795 8.676 -0.881 RESID 12 (F): N 120.654 120.654 120.401 0.253 RESID 12 (F): HA 5.050 5.050 4.466 0.584 RESID 12 (F): C 179.155 179.155 177.324 1.831 RESID 12 (F): CA 58.760 58.760 60.547 -1.788 RESID 12 (F): CB 37.000 37.000 38.736 -1.736 RESID 12 (F): H 8.541 8.541 8.181 0.360 RESID 13 (K): N 123.600 123.600 120.023 3.577 RESID 13 (K): HA 3.993 3.993 3.289 0.704 RESID 13 (K): C 179.523 179.523 178.412 1.111 RESID 13 (K): CA 59.940 59.940 58.939 1.001 RESID 13 (K): CB 31.733 31.733 31.617 0.116 RESID 13 (K): H 9.279 9.279 7.219 2.060 RESID 14 (E): N 121.150 121.150 119.305 1.845 RESID 14 (E): HA 4.121 4.121 3.788 0.333 RESID 14 (E): C 179.859 179.859 178.829 1.030 RESID 14 (E): CA 59.354 59.354 59.411 -0.057 RESID 14 (E): CB 29.733 29.733 29.422 0.311 RESID 14 (E): H 8.036 8.036 8.245 -0.209 RESID 15 (A): N 122.010 122.010 121.560 0.450 RESID 15 (A): HA 4.349 4.349 3.910 0.439 RESID 15 (A): C 178.785 178.785 179.272 -0.487 RESID 15 (A): CA 55.252 55.252 54.970 0.282 RESID 15 (A): CB 18.000 18.000 18.469 -0.469 RESID 15 (A): H 8.034 8.034 7.828 0.206 RESID 16 (F): N 119.032 119.032 118.674 0.358 RESID 16 (F): HA 3.300 3.300 3.826 -0.526 RESID 16 (F): C 178.534 178.534 177.219 1.315 RESID 16 (F): CA 62.000 62.000 59.638 2.362 RESID 16 (F): CB 40.000 40.000 38.654 1.346 RESID 16 (F): H 8.633 8.633 7.965 0.668 RESID 17 (S): N 113.786 113.786 114.597 -0.811 RESID 17 (S): HA 4.100 4.100 3.154 0.946 RESID 17 (S): C 174.639 174.639 175.958 -1.319 RESID 17 (S): CA 61.500 61.500 61.155 0.345 RESID 17 (S): CB 63.500 63.500 62.857 0.643 RESID 17 (S): H 8.215 8.215 7.908 0.307 RESID 18 (L): N 120.113 120.113 119.641 0.472 RESID 18 (L): HA 3.880 3.880 3.774 0.106 RESID 18 (L): C 177.151 177.151 178.199 -1.048 RESID 18 (L): CA 56.500 56.500 57.251 -0.751 RESID 18 (L): CB 41.500 41.500 41.788 -0.288 RESID 18 (L): H 7.417 7.417 7.268 0.149 RESID 19 (F): N 112.070 112.070 114.365 -2.295 RESID 19 (F): HA 4.400 4.400 4.256 0.144 RESID 19 (F): C 175.699 175.699 177.270 -1.571 RESID 19 (F): CA 58.400 58.400 58.746 -0.346 RESID 19 (F): CB 41.900 41.900 39.076 2.824 RESID 19 (F): H 7.043 7.043 7.060 -0.017 RESID 20 (D): N 116.223 116.223 119.791 -3.568 RESID 20 (D): HA 4.600 4.600 4.770 -0.170 RESID 20 (D): C 177.625 177.625 177.752 -0.127 RESID 20 (D): CA 52.322 52.322 53.376 -1.054 RESID 20 (D): CB 39.430 39.430 38.881 0.549 RESID 20 (D): H 7.484 7.484 8.136 -0.652 RESID 21 (K): N 124.544 124.544 122.259 2.285 RESID 21 (K): HA 4.000 4.000 3.943 0.057 RESID 21 (K): C 178.513 178.513 177.812 0.701 RESID 21 (K): CA 57.700 57.700 58.864 -1.164 RESID 21 (K): CB 34.200 34.200 32.147 2.053 RESID 21 (K): H 7.601 7.601 8.637 -1.036 RESID 22 (D): N 114.320 114.320 116.707 -2.387 RESID 22 (D): HA 4.634 4.634 4.472 0.162 RESID 22 (D): C 178.039 178.039 177.336 0.703 RESID 22 (D): CA 52.908 52.908 54.831 -1.923 RESID 22 (D): CB 40.016 40.016 40.432 -0.416 RESID 22 (D): H 8.241 8.241 7.917 0.324 RESID 23 (G): N 109.478 109.478 108.137 1.341 RESID 23 (G): C 175.427 175.427 174.669 0.758 RESID 23 (G): CA 47.048 47.048 46.196 0.852 RESID 23 (G): H 7.680 7.680 8.002 -0.322 RESID 24 (D): N 121.007 121.007 119.459 1.548 RESID 24 (D): HA 4.500 4.500 4.650 -0.150 RESID 24 (D): C 177.660 177.660 177.668 -0.008 RESID 24 (D): CA 54.080 54.080 53.236 0.844 RESID 24 (D): CB 40.602 40.602 41.368 -0.766 RESID 24 (D): H 8.523 8.523 8.083 0.440 RESID 25 (G): N 112.961 112.961 108.852 4.109 RESID 25 (G): C 174.198 174.198 173.766 0.432 RESID 25 (G): CA 45.290 45.290 45.474 -0.184 RESID 25 (G): H 10.539 10.539 9.304 1.235 RESID 26 (T): N 112.593 112.593 112.054 0.539 RESID 26 (T): HA 5.560 5.560 5.258 0.302 RESID 26 (T): C 173.991 173.991 173.194 0.797 RESID 26 (T): CA 59.500 59.500 60.358 -0.858 RESID 26 (T): CB 73.299 73.299 72.294 1.005 RESID 26 (T): H 8.304 8.304 8.561 -0.257 RESID 27 (I): N 126.868 126.868 122.013 4.855 RESID 27 (I): HA 4.750 4.750 4.707 0.043 RESID 27 (I): C 176.338 176.338 174.727 1.611 RESID 27 (I): CA 61.112 61.112 60.740 0.372 RESID 27 (I): CB 40.000 40.000 39.697 0.303 RESID 27 (I): H 9.988 9.988 8.678 1.310 RESID 28 (T): N 116.237 116.237 120.151 -3.914 RESID 28 (T): HA 4.850 4.850 4.802 0.048 RESID 28 (T): C 176.422 176.422 175.097 1.325 RESID 28 (T): CA 59.000 59.000 58.764 0.236 RESID 28 (T): CB 72.713 72.713 70.763 1.950 RESID 28 (T): H 8.233 8.233 9.226 -0.993 RESID 29 (T): N 114.660 114.660 115.037 -0.377 RESID 29 (T): HA 3.800 3.800 4.027 -0.227 RESID 29 (T): C 177.772 177.772 176.372 1.400 RESID 29 (T): CA 66.767 66.767 66.449 0.318 RESID 29 (T): CB 68.611 68.611 68.656 -0.045 RESID 29 (T): H 9.316 9.316 8.641 0.675 RESID 30 (K): N 121.300 121.300 120.899 0.401 RESID 30 (K): HA 4.128 4.128 3.996 0.132 RESID 30 (K): C 180.194 180.194 178.877 1.317 RESID 30 (K): CA 59.354 59.354 59.903 -0.549 RESID 30 (K): CB 32.164 32.164 32.028 0.136 RESID 30 (K): H 7.900 7.900 8.257 -0.357 RESID 31 (E): N 122.184 122.184 120.150 2.034 RESID 31 (E): HA 4.000 4.000 4.013 -0.013 RESID 31 (E): C 178.964 178.964 179.114 -0.150 RESID 31 (E): CA 59.940 59.940 59.606 0.334 RESID 31 (E): CB 29.820 29.820 29.463 0.357 RESID 31 (E): H 7.900 7.900 8.158 -0.258 RESID 32 (L): N 120.000 120.000 120.338 -0.338 RESID 32 (L): HA 4.150 4.150 4.202 -0.052 RESID 32 (L): C 179.190 179.190 178.800 0.390 RESID 32 (L): CA 58.182 58.182 58.137 0.045 RESID 32 (L): CB 42.360 42.360 41.639 0.721 RESID 32 (L): H 8.600 8.600 8.122 0.478 RESID 33 (G): N 105.412 105.412 106.044 -0.632 RESID 33 (G): C 175.371 175.371 176.090 -0.719 RESID 33 (G): CA 48.806 48.806 47.824 0.982 RESID 33 (G): H 8.730 8.730 8.720 0.010 RESID 34 (T): N 118.762 118.762 119.404 -0.642 RESID 34 (T): HA 3.950 3.950 4.037 -0.087 RESID 34 (T): C 177.681 177.681 176.570 1.111 RESID 34 (T): CA 66.767 66.767 67.311 -0.545 RESID 34 (T): CB 69.197 69.197 68.658 0.539 RESID 34 (T): H 8.104 8.104 8.065 0.039 RESID 35 (V): N 122.943 122.943 122.295 0.648 RESID 35 (V): HA 3.670 3.670 3.749 -0.079 RESID 35 (V): C 179.691 179.691 178.392 1.299 RESID 35 (V): CA 66.567 66.567 66.750 -0.183 RESID 35 (V): CB 31.833 31.833 31.375 0.458 RESID 35 (V): H 8.230 8.230 7.816 0.414 RESID 36 (M): N 118.074 118.074 117.484 0.590 RESID 36 (M): HA 4.124 4.124 4.177 -0.053 RESID 36 (M): C 179.518 179.518 178.608 0.910 RESID 36 (M): CA 58.400 58.400 57.664 0.736 RESID 36 (M): CB 31.233 31.233 31.595 -0.362 RESID 36 (M): H 8.746 8.746 8.551 0.195 RESID 37 (R): N 118.931 118.931 121.012 -2.081 RESID 37 (R): HA 4.850 4.850 4.166 0.684 RESID 37 (R): C 181.608 181.608 179.230 2.378 RESID 37 (R): CA 59.354 59.354 59.369 -0.015 RESID 37 (R): CB 29.820 29.820 30.486 -0.666 RESID 37 (R): H 8.559 8.559 8.710 -0.151 RESID 38 (S): N 119.164 119.164 117.011 2.153 RESID 38 (S): HA 4.445 4.445 4.194 0.251 RESID 38 (S): C 175.212 175.212 175.981 -0.769 RESID 38 (S): CA 61.698 61.698 61.520 0.178 RESID 38 (S): CB 62.733 62.733 62.824 -0.091 RESID 38 (S): H 8.075 8.075 8.626 -0.551 RESID 39 (L): N 120.667 120.667 119.784 0.883 RESID 39 (L): HA 4.230 4.230 4.340 -0.110 RESID 39 (L): C 177.740 177.740 177.560 0.180 RESID 39 (L): CA 54.303 54.303 55.202 -0.899 RESID 39 (L): CB 41.774 41.774 42.467 -0.693 RESID 39 (L): H 7.419 7.419 7.412 0.007 RESID 40 (G): N 107.175 107.175 107.533 -0.358 RESID 40 (G): C 174.723 174.723 173.485 1.238 RESID 40 (G): CA 45.500 45.500 44.828 0.672 RESID 40 (G): H 7.900 7.900 8.212 -0.312 RESID 41 (Q): N 117.918 117.918 120.066 -2.148 RESID 41 (Q): HA 4.130 4.130 4.471 -0.341 RESID 41 (Q): C 174.428 174.428 175.682 -1.254 RESID 41 (Q): CA 55.000 55.000 54.653 0.347 RESID 41 (Q): CB 29.820 29.820 30.674 -0.854 RESID 41 (Q): H 7.746 7.746 7.664 0.082 RESID 42 (N): N 119.000 119.000 124.609 -5.609 RESID 42 (N): HA 4.600 4.600 4.650 -0.050 RESID 42 (N): H 8.250 8.250 8.673 -0.423 RESID 43 (P): HA 5.200 5.200 4.325 0.875 RESID 43 (P): C 177.909 177.909 176.124 1.785 RESID 43 (P): CA 62.284 62.284 64.198 -1.914 RESID 43 (P): CB 31.733 31.733 31.875 -0.142 RESID 44 (T): N 113.390 113.390 115.283 -1.893 RESID 44 (T): HA 4.450 4.450 4.408 0.042 RESID 44 (T): C 175.483 175.483 174.682 0.801 RESID 44 (T): CA 60.526 60.526 62.653 -2.127 RESID 44 (T): CB 71.541 71.541 68.860 2.681 RESID 44 (T): H 8.982 8.982 8.341 0.641 RESID 45 (E): N 120.632 120.632 122.387 -1.755 RESID 45 (E): HA 3.950 3.950 4.099 -0.149 RESID 45 (E): C 179.348 179.348 177.251 2.097 RESID 45 (E): CA 59.000 59.000 58.592 0.409 RESID 45 (E): CB 29.733 29.733 28.750 0.983 RESID 45 (E): H 8.854 8.854 8.599 0.255 RESID 46 (T): N 121.035 121.035 122.635 -1.600 RESID 46 (T): HA 4.121 4.121 4.145 -0.024 RESID 46 (T): C 175.463 175.463 176.742 -1.279 RESID 46 (T): CA 62.324 62.324 64.962 -2.638 RESID 46 (T): CB 70.088 70.088 67.926 2.162 RESID 46 (T): H 8.295 8.295 8.194 0.101 RESID 47 (G): N 111.232 111.232 108.119 3.113 RESID 47 (G): HA 3.937 3.937 4.068 -0.131 RESID 47 (G): C 174.998 174.998 177.145 -2.147 RESID 47 (G): CA 45.921 45.921 47.774 -1.853 RESID 47 (G): CB 29.820 29.820 29.142 0.678 RESID 47 (G): H 8.720 8.720 7.754 0.966 RESID 48 (A): N 124.417 124.417 121.035 3.382 RESID 48 (A): HA 4.282 4.282 4.000 0.282 RESID 48 (A): C 177.866 177.866 179.831 -1.965 RESID 48 (A): CA 53.825 53.825 55.145 -1.320 RESID 48 (A): CB 19.387 19.387 17.916 1.471 RESID 48 (A): H 8.365 8.365 7.407 0.958 RESID 49 (A): N 122.129 122.129 122.083 0.046 RESID 49 (A): HA 4.246 4.246 3.834 0.412 RESID 49 (A): C 178.647 178.647 180.229 -1.582 RESID 49 (A): CA 53.171 53.171 55.642 -2.471 RESID 49 (A): CB 16.149 16.149 18.564 -2.415 RESID 49 (A): H 8.318 8.318 7.914 0.404 RESID 50 (L): N 120.817 120.817 120.348 0.469 RESID 50 (L): HA 4.125 4.125 4.168 -0.043 RESID 50 (L): C 177.367 177.367 179.172 -1.805 RESID 50 (L): CA 55.726 55.726 57.769 -2.043 RESID 50 (L): CB 42.100 42.100 42.124 -0.025 RESID 50 (L): H 8.126 8.126 7.817 0.309 RESID 51 (S): N 116.273 116.273 115.447 0.826 RESID 51 (S): HA 4.057 4.057 4.182 -0.125 RESID 51 (S): C 175.939 175.939 177.067 -1.128 RESID 51 (S): CA 61.429 61.429 60.767 0.663 RESID 51 (S): CB 28.648 28.648 32.385 -3.737 RESID 51 (S): H 7.917 7.917 7.722 0.195 RESID 52 (W): N 123.132 123.132 120.578 2.554 RESID 52 (W): HA 4.597 4.597 4.044 0.553 RESID 52 (W): C 178.377 178.377 178.576 -0.199 RESID 52 (W): CA 61.665 61.665 61.803 -0.138 RESID 52 (W): CB 29.388 29.388 28.954 0.434 RESID 52 (W): H 8.732 8.732 8.880 -0.148 RESID 53 (Q): N 117.115 117.115 118.373 -1.258 RESID 53 (Q): HA 3.969 3.969 3.987 -0.018 RESID 53 (Q): C 177.779 177.779 177.605 0.174 RESID 53 (Q): CA 59.332 59.332 58.913 0.420 RESID 53 (Q): CB 28.150 28.150 28.580 -0.430 RESID 53 (Q): H 8.480 8.480 7.770 0.710 RESID 54 (A): N 120.557 120.557 122.303 -1.746 RESID 54 (A): HA 4.268 4.268 4.101 0.167 RESID 54 (A): C 181.023 181.023 179.315 1.708 RESID 54 (A): CA 54.640 54.640 54.597 0.043 RESID 54 (A): CB 18.609 18.609 19.258 -0.649 RESID 54 (A): H 8.003 8.003 7.472 0.531 RESID 55 (A): N 122.442 122.442 117.472 4.970 RESID 55 (A): HA 4.117 4.117 4.067 0.050 RESID 55 (A): C 179.069 179.069 177.838 1.231 RESID 55 (A): CA 55.478 55.478 53.297 2.181 RESID 55 (A): CB 18.235 18.235 18.824 -0.589 RESID 55 (A): H 8.283 8.283 7.880 0.403 RESID 56 (I): N 119.035 119.035 120.786 -1.751 RESID 56 (I): HA 3.811 3.811 3.920 -0.109 RESID 56 (I): C 177.968 177.968 177.260 0.708 RESID 56 (I): CA 65.950 65.950 62.607 3.343 RESID 56 (I): CB 38.315 38.315 39.168 -0.853 RESID 56 (I): H 8.682 8.682 7.349 1.333 RESID 57 (D): N 119.160 119.160 126.902 -7.742 RESID 57 (D): HA 4.400 4.400 4.411 -0.011 RESID 57 (D): C 179.117 179.117 176.849 2.268 RESID 57 (D): CA 53.690 53.690 56.230 -2.540 RESID 57 (D): CB 40.640 40.640 40.961 -0.320 RESID 57 (D): H 8.393 8.393 8.907 -0.514 RESID 58 (A): N 122.077 122.077 119.393 2.684 RESID 58 (A): HA 4.500 4.500 4.380 0.120 RESID 58 (A): C 180.605 180.605 178.003 2.602 RESID 58 (A): CA 54.968 54.968 50.790 4.178 RESID 58 (A): CB 18.534 18.534 19.798 -1.264 RESID 58 (A): H 8.153 8.153 7.740 0.413 RESID 59 (A): N 123.120 123.120 121.602 1.518 RESID 59 (A): HA 4.046 4.046 3.895 0.151 RESID 59 (A): C 180.385 180.385 177.747 2.638 RESID 59 (A): CA 54.929 54.929 52.830 2.099 RESID 59 (A): H 8.807 8.807 7.818 0.989 RESID 60 (R): N 119.705 119.705 120.068 -0.363 RESID 60 (R): HA 3.988 3.988 4.255 -0.267 RESID 60 (R): C 179.348 179.348 176.685 2.663 RESID 60 (R): CA 59.608 59.608 56.669 2.938 RESID 60 (R): CB 30.295 30.295 31.304 -1.009 RESID 60 (R): H 8.674 8.674 8.793 -0.119 RESID 61 (Q): N 119.132 119.132 118.709 0.423 RESID 61 (Q): HA 4.096 4.096 3.998 0.098 RESID 61 (Q): C 177.615 177.615 173.877 3.738 RESID 61 (Q): CA 58.230 58.230 55.553 2.677 RESID 61 (Q): H 8.053 8.053 8.050 0.003 RESID 62 (A): N 120.910 120.910 118.354 2.556 RESID 62 (A): HA 4.177 4.177 4.162 0.015 RESID 62 (A): C 179.311 179.311 175.365 3.946 RESID 62 (A): CA 53.947 53.947 52.278 1.669 RESID 62 (A): CB 18.536 18.536 19.399 -0.863 RESID 62 (A): H 7.920 7.920 7.969 -0.049 RESID 63 (K): N 117.863 117.863 123.190 -5.327 RESID 63 (K): HA 4.156 4.156 4.595 -0.439 RESID 63 (K): C 178.324 178.324 175.743 2.581 RESID 63 (K): CA 57.887 57.887 53.231 4.656 RESID 63 (K): CB 31.780 31.780 34.135 -2.355 RESID 63 (K): H 7.680 7.680 8.494 -0.814 RESID 64 (L): N 119.697 119.697 126.253 -6.556 RESID 64 (L): HA 4.193 4.193 4.308 -0.115 RESID 64 (L): C 178.459 178.459 178.266 0.193 RESID 64 (L): CA 56.443 56.443 53.356 3.087 RESID 64 (L): CB 42.161 42.161 44.000 -1.839 RESID 64 (L): H 7.895 7.895 8.283 -0.388 RESID 65 (M): N 117.184 117.184 118.083 -0.899 RESID 65 (M): HA 4.472 4.472 4.227 0.245 RESID 65 (M): C 177.053 177.053 176.077 0.976 RESID 65 (M): CA 55.889 55.889 59.774 -3.885 RESID 65 (M): CB 33.010 33.010 29.187 3.823 RESID 65 (M): H 7.958 7.958 7.496 0.462 RESID 66 (G): HA 3.850 3.850 4.095 -0.245 RESID 66 (G): C 174.137 174.137 176.256 -2.119 RESID 66 (G): CA 45.590 45.590 47.890 -2.300 RESID 66 (G): CB 30.833 30.833 30.857 -0.024 RESID 67 (S): N 115.622 115.622 113.436 2.186 RESID 67 (S): HA 4.472 4.472 4.173 0.299 RESID 67 (S): C 173.300 173.300 176.911 -3.611 RESID 67 (S): CA 58.182 58.182 61.199 -3.017 RESID 67 (S): CB 64.389 64.389 62.150 2.240 RESID 67 (S): H 8.127 8.127 8.466 -0.339 RESID 68 (A): N 131.351 131.351 124.289 7.062 RESID 68 (A): HA 4.200 4.200 4.021 0.179 RESID 68 (A): C 176.792 176.792 177.222 -0.430 RESID 68 (A): CA 54.116 54.116 55.328 -1.212 RESID 68 (A): CB 20.248 20.248 19.247 1.001 RESID 68 (A): H 7.984 7.984 8.084 -0.100 RESID 69 (L): N 119.986 119.986 120.385 -0.399 RESID 69 (L): HA 3.350 3.350 3.907 -0.557 RESID 69 (L): C 178.468 178.468 178.464 0.004 RESID 69 (L): CA 57.919 57.919 58.589 -0.670 RESID 69 (L): CB 41.000 41.000 41.694 -0.694 RESID 69 (L): H 9.062 9.062 7.886 1.176 RESID 70 (T): N 114.834 114.834 115.472 -0.638 RESID 70 (T): HA 4.100 4.100 3.834 0.266 RESID 70 (T): C 176.391 176.391 176.539 -0.148 RESID 70 (T): CA 61.833 61.833 66.396 -4.563 RESID 70 (T): CB 68.267 68.267 68.839 -0.572 RESID 70 (T): H 7.710 7.710 8.059 -0.349 RESID 71 (M): N 120.233 120.233 118.215 2.018 RESID 71 (M): HA 3.850 3.850 4.230 -0.380 RESID 71 (M): C 178.145 178.145 177.322 0.823 RESID 71 (M): CA 58.768 58.768 57.987 0.781 RESID 71 (M): CB 31.233 31.233 32.656 -1.423 RESID 71 (M): H 7.034 7.034 8.125 -1.091 RESID 72 (M): N 118.621 118.621 118.886 -0.265 RESID 72 (M): HA 3.800 3.800 4.376 -0.576 RESID 72 (M): C 178.930 178.930 176.975 1.955 RESID 72 (M): CA 56.500 56.500 56.818 -0.318 RESID 72 (M): CB 32.733 32.733 32.447 0.286 RESID 72 (M): H 7.839 7.839 7.116 0.723 RESID 73 (A): N 120.567 120.567 121.755 -1.188 RESID 73 (A): HA 4.135 4.135 4.385 -0.250 RESID 73 (A): C 179.332 179.332 178.043 1.289 RESID 73 (A): CA 54.080 54.080 52.049 2.031 RESID 73 (A): CB 18.453 18.453 17.618 0.835 RESID 73 (A): H 8.240 8.240 7.835 0.405 RESID 74 (R): N 116.784 116.784 117.632 -0.848 RESID 74 (R): HA 4.137 4.137 4.197 -0.060 RESID 74 (R): C 177.511 177.511 177.171 0.340 RESID 74 (R): CA 57.596 57.596 56.950 0.646 RESID 74 (R): CB 30.406 30.406 29.932 0.474 RESID 74 (R): H 7.382 7.382 7.733 -0.351 RESID 75 (K): N 118.548 118.548 120.317 -1.769 RESID 75 (K): HA 4.306 4.306 4.279 0.027 RESID 75 (K): C 176.937 176.937 176.343 0.594 RESID 75 (K): CA 55.000 55.000 55.526 -0.526 RESID 75 (K): CB 32.750 32.750 32.237 0.513 RESID 75 (K): H 7.732 7.732 7.787 -0.055 RESID 76 (M): N 120.367 120.367 116.186 4.181 RESID 76 (M): HA 4.443 4.443 3.906 0.537 RESID 76 (M): C 175.539 175.539 176.579 -1.040 RESID 76 (M): CA 55.500 55.500 58.131 -2.631 RESID 76 (M): CB 32.733 32.733 30.863 1.870 RESID 76 (M): H 7.863 7.863 8.064 -0.201 N HA C CA CB H RESID 3 (Q): -2.494 -0.090 1.396 -2.378 -1.524 -0.023 RESID 4 (L): 3.322 0.464 3.006 -0.950 1.194 -0.157 RESID 5 (T): 1.151 -0.024 1.636 -0.817 2.136 0.740 RESID 6 (E): -1.030 0.040 1.783 -0.257 -0.504 0.151 RESID 7 (E): 1.936 0.160 0.519 0.587 0.516 0.401 RESID 8 (Q): 2.113 -0.317 -0.531 -0.500 1.336 -0.703 RESID 9 (I): 2.604 -0.400 0.356 1.756 0.265 0.800 RESID 10 (A): -2.486 0.279 1.579 -0.101 -0.452 0.099 RESID 11 (E): 1.179 0.113 1.423 0.046 -0.073 -0.881 RESID 12 (F): 0.253 0.584 1.831 -1.788 -1.736 0.360 RESID 13 (K): 3.577 0.704 1.111 1.001 0.116 2.060 RESID 14 (E): 1.845 0.333 1.030 -0.057 0.311 -0.209 RESID 15 (A): 0.450 0.439 -0.487 0.282 -0.469 0.206 RESID 16 (F): 0.358 -0.526 1.315 2.362 1.346 0.668 RESID 17 (S): -0.811 0.946 -1.319 0.345 0.643 0.307 RESID 18 (L): 0.472 0.106 -1.048 -0.751 -0.288 0.149 RESID 19 (F): -2.295 0.144 -1.571 -0.346 2.824 -0.017 RESID 20 (D): -3.568 -0.170 -0.127 -1.054 0.549 -0.652 RESID 21 (K): 2.285 0.057 0.701 -1.164 2.053 -1.036 RESID 22 (D): -2.387 0.162 0.703 -1.923 -0.416 0.324 RESID 23 (G): 1.341 ----- 0.758 0.852 ----- -0.322 RESID 24 (D): 1.548 -0.150 -0.008 0.844 -0.766 0.440 RESID 25 (G): 4.109 ----- 0.432 -0.184 ----- 1.235 RESID 26 (T): 0.539 0.302 0.797 -0.858 1.005 -0.257 RESID 27 (I): 4.855 0.043 1.611 0.372 0.303 1.310 RESID 28 (T): -3.914 0.048 1.325 0.236 1.950 -0.993 RESID 29 (T): -0.377 -0.227 1.400 0.318 -0.045 0.675 RESID 30 (K): 0.401 0.132 1.317 -0.549 0.136 -0.357 RESID 31 (E): 2.034 -0.013 -0.150 0.334 0.357 -0.258 RESID 32 (L): -0.338 -0.052 0.390 0.045 0.721 0.478 RESID 33 (G): -0.632 ----- -0.719 0.982 ----- 0.010 RESID 34 (T): -0.642 -0.087 1.111 -0.545 0.539 0.039 RESID 35 (V): 0.648 -0.079 1.299 -0.183 0.458 0.414 RESID 36 (M): 0.590 -0.053 0.910 0.736 -0.362 0.195 RESID 37 (R): -2.081 0.684 2.378 -0.015 -0.666 -0.151 RESID 38 (S): 2.153 0.251 -0.769 0.178 -0.091 -0.551 RESID 39 (L): 0.883 -0.110 0.180 -0.899 -0.693 0.007 RESID 40 (G): -0.358 ----- 1.238 0.672 ----- -0.312 RESID 41 (Q): -2.148 -0.341 -1.254 0.347 -0.854 0.082 RESID 42 (N): -5.609 -0.050 ----- ----- ----- -0.423 RESID 43 (P): ----- 0.875 1.785 -1.914 -0.142 ----- RESID 44 (T): -1.893 0.042 0.801 -2.127 2.681 0.641 RESID 45 (E): -1.755 -0.149 2.097 0.409 0.983 0.255 RESID 46 (T): -1.600 -0.024 -1.279 -2.638 2.162 0.101 RESID 47 (G): 3.113 -0.131 -2.147 -1.853 0.678 0.966 RESID 48 (A): 3.382 0.282 -1.965 -1.320 1.471 0.958 RESID 49 (A): 0.046 0.412 -1.582 -2.471 -2.415 0.404 RESID 50 (L): 0.469 -0.043 -1.805 -2.043 -0.025 0.309 RESID 51 (S): 0.826 -0.125 -1.128 0.663 -3.737 0.195 RESID 52 (W): 2.554 0.553 -0.199 -0.138 0.434 -0.148 RESID 53 (Q): -1.258 -0.018 0.174 0.420 -0.430 0.710 RESID 54 (A): -1.746 0.167 1.708 0.043 -0.649 0.531 RESID 55 (A): 4.970 0.050 1.231 2.181 -0.589 0.403 RESID 56 (I): -1.751 -0.109 0.708 3.343 -0.853 1.333 RESID 57 (D): -7.742 -0.011 2.268 -2.540 -0.320 -0.514 RESID 58 (A): 2.684 0.120 2.602 4.178 -1.264 0.413 RESID 59 (A): 1.518 0.151 2.638 2.099 ----- 0.989 RESID 60 (R): -0.363 -0.267 2.663 2.938 -1.009 -0.119 RESID 61 (Q): 0.423 0.098 3.738 2.677 ----- 0.003 RESID 62 (A): 2.556 0.015 3.946 1.669 -0.863 -0.049 RESID 63 (K): -5.327 -0.439 2.581 4.656 -2.355 -0.814 RESID 64 (L): -6.556 -0.115 0.193 3.087 -1.839 -0.388 RESID 65 (M): -0.899 0.245 0.976 -3.885 3.823 0.462 RESID 66 (G): ----- -0.245 -2.119 -2.300 -0.024 ----- RESID 67 (S): 2.186 0.299 -3.611 -3.017 2.240 -0.339 RESID 68 (A): 7.062 0.179 -0.430 -1.212 1.001 -0.100 RESID 69 (L): -0.399 -0.557 0.004 -0.670 -0.694 1.176 RESID 70 (T): -0.638 0.266 -0.148 -4.563 -0.572 -0.349 RESID 71 (M): 2.018 -0.380 0.823 0.781 -1.423 -1.091 RESID 72 (M): -0.265 -0.576 1.955 -0.318 0.286 0.723 RESID 73 (A): -1.188 -0.250 1.289 2.031 0.835 0.405 RESID 74 (R): -0.848 -0.060 0.340 0.646 0.474 -0.351 RESID 75 (K): -1.769 0.027 0.594 -0.526 0.513 -0.055 RESID 76 (M): 4.181 0.537 -1.040 -2.631 1.870 -0.201 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 93 Average Difference: 0.038 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 104 Average Difference: -0.096 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.450 ppm Count: 96 Average Difference: -0.521 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 97 Average Difference: 0.093 +/- 1.660 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 86 Average Difference: -0.128 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 93 Average Difference: -0.155 +/- 0.638 ppm