For BMRB entry 19000: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.283 0.024 RESID 3 (K): CA 56.870 56.870 56.224 0.646 RESID 3 (K): CB 32.870 32.870 32.787 0.083 RESID 4 (T): HA 4.217 4.217 4.248 -0.031 RESID 4 (T): CA 61.800 61.800 62.825 -1.025 RESID 4 (T): CB 70.020 70.020 68.585 1.435 RESID 5 (A): HA 4.205 4.205 4.103 0.102 RESID 5 (A): C 177.085 177.085 175.973 1.112 RESID 5 (A): CA 52.940 52.940 52.987 -0.047 RESID 5 (A): CB 19.350 19.350 18.927 0.423 RESID 6 (K): N 120.316 120.316 118.839 1.477 RESID 6 (K): HA 4.243 4.243 4.586 -0.343 RESID 6 (K): CA 56.140 56.140 55.218 0.923 RESID 6 (K): CB 33.290 33.290 34.186 -0.896 RESID 6 (K): H 8.035 8.035 8.468 -0.433 RESID 7 (L): N 124.900 124.900 122.570 2.330 RESID 7 (L): HA 4.253 4.253 4.365 -0.112 RESID 7 (L): CA 54.870 54.870 54.567 0.303 RESID 7 (L): CB 42.380 42.380 42.102 0.278 RESID 7 (L): H 8.782 8.782 8.264 0.518 RESID 9 (N): HA 4.706 4.706 4.759 -0.053 RESID 9 (N): C 175.856 175.856 175.944 -0.088 RESID 9 (N): CA 53.800 53.800 52.227 1.573 RESID 9 (N): CB 38.010 38.010 38.153 -0.143 RESID 10 (E): N 119.396 119.396 127.110 -7.714 RESID 10 (E): HA 3.655 3.655 3.852 -0.197 RESID 10 (E): C 177.454 177.454 177.541 -0.087 RESID 10 (E): CA 61.660 61.660 59.530 2.130 RESID 10 (E): CB 29.900 29.900 29.856 0.044 RESID 10 (E): H 7.922 7.922 8.578 -0.656 RESID 11 (E): N 117.048 117.048 119.133 -2.085 RESID 11 (E): HA 3.991 3.991 4.006 -0.015 RESID 11 (E): C 179.727 179.727 178.873 0.854 RESID 11 (E): CA 60.120 60.120 59.388 0.732 RESID 11 (E): CB 29.020 29.020 29.439 -0.419 RESID 11 (E): H 8.725 8.725 8.025 0.700 RESID 12 (K): N 118.908 118.908 117.598 1.310 RESID 12 (K): HA 4.014 4.014 4.069 -0.055 RESID 12 (K): C 179.947 179.947 178.864 1.083 RESID 12 (K): CA 59.570 59.570 59.208 0.362 RESID 12 (K): CB 32.960 32.960 32.397 0.563 RESID 12 (K): H 7.659 7.659 7.630 0.029 RESID 13 (L): N 121.257 121.257 120.015 1.242 RESID 13 (L): HA 4.019 4.019 4.097 -0.078 RESID 13 (L): C 178.691 178.691 178.769 -0.078 RESID 13 (L): CA 58.040 58.040 57.951 0.089 RESID 13 (L): CB 41.460 41.460 41.419 0.041 RESID 13 (L): H 8.094 8.094 7.567 0.527 RESID 14 (V): N 120.164 120.164 120.480 -0.316 RESID 14 (V): HA 3.388 3.388 3.628 -0.240 RESID 14 (V): C 177.550 177.550 178.463 -0.913 RESID 14 (V): CA 67.610 67.610 66.542 1.068 RESID 14 (V): CB 31.250 31.250 30.839 0.411 RESID 14 (V): H 8.730 8.730 8.377 0.353 RESID 15 (K): N 117.870 117.870 119.902 -2.032 RESID 15 (K): HA 3.882 3.882 3.956 -0.074 RESID 15 (K): C 179.385 179.385 179.025 0.360 RESID 15 (K): CA 60.530 60.530 60.069 0.461 RESID 15 (K): CB 32.570 32.570 32.089 0.481 RESID 15 (K): H 7.573 7.573 7.997 -0.424 RESID 16 (K): N 119.844 119.844 119.323 0.521 RESID 16 (K): HA 4.219 4.219 4.316 -0.097 RESID 16 (K): C 178.033 178.033 178.492 -0.459 RESID 16 (K): CA 58.240 58.240 58.358 -0.118 RESID 16 (K): CB 31.580 31.580 32.070 -0.490 RESID 16 (K): H 7.686 7.686 7.966 -0.280 RESID 17 (A): N 122.170 122.170 122.127 0.043 RESID 17 (A): HA 4.217 4.217 4.578 -0.361 RESID 17 (A): C 180.658 180.658 179.773 0.885 RESID 17 (A): CA 55.640 55.640 55.014 0.626 RESID 17 (A): CB 19.320 19.320 18.601 0.720 RESID 17 (A): H 8.899 8.899 7.858 1.041 RESID 18 (L): N 116.351 116.351 118.830 -2.479 RESID 18 (L): HA 4.084 4.084 3.938 0.146 RESID 18 (L): C 180.429 180.429 178.827 1.602 RESID 18 (L): CA 57.930 57.930 57.732 0.198 RESID 18 (L): CB 41.210 41.210 41.497 -0.287 RESID 18 (L): H 8.572 8.572 8.105 0.467 RESID 19 (E): N 121.497 121.497 119.463 2.034 RESID 19 (E): HA 4.068 4.068 4.069 -0.001 RESID 19 (E): C 179.411 179.411 179.573 -0.162 RESID 19 (E): CA 59.500 59.500 59.521 -0.021 RESID 19 (E): CB 29.740 29.740 29.713 0.027 RESID 19 (E): H 7.889 7.889 7.824 0.065 RESID 20 (I): N 120.536 120.536 119.008 1.528 RESID 20 (I): HA 3.859 3.859 4.013 -0.154 RESID 20 (I): C 179.227 179.227 178.841 0.386 RESID 20 (I): CA 63.780 63.780 63.879 -0.099 RESID 20 (I): CB 37.140 37.140 36.934 0.206 RESID 20 (I): H 8.805 8.805 8.547 0.258 RESID 21 (G): N 109.481 109.481 107.183 2.298 RESID 21 (G): C 175.075 175.075 176.152 -1.077 RESID 21 (G): CA 47.470 47.470 47.480 -0.010 RESID 21 (G): H 9.513 9.513 8.474 1.039 RESID 22 (G): N 106.770 106.770 110.267 -3.497 RESID 22 (G): C 176.462 176.462 175.729 0.733 RESID 22 (G): CA 47.070 47.070 46.521 0.549 RESID 22 (G): H 7.967 7.967 7.835 0.132 RESID 23 (K): N 123.825 123.825 122.071 1.754 RESID 23 (K): HA 4.082 4.082 4.059 0.023 RESID 23 (K): C 178.928 178.928 178.768 0.160 RESID 23 (K): CA 59.680 59.680 58.986 0.694 RESID 23 (K): CB 32.070 32.070 32.140 -0.070 RESID 23 (K): H 7.718 7.718 8.039 -0.321 RESID 24 (M): N 120.113 120.113 119.796 0.317 RESID 24 (M): HA 4.030 4.030 4.181 -0.151 RESID 24 (M): C 178.340 178.340 178.226 0.114 RESID 24 (M): CA 59.510 59.510 59.164 0.346 RESID 24 (M): CB 33.840 33.840 32.633 1.206 RESID 24 (M): H 8.337 8.337 8.241 0.096 RESID 25 (A): N 120.985 120.985 121.117 -0.132 RESID 25 (A): HA 3.186 3.186 3.403 -0.217 RESID 25 (A): C 179.885 179.885 179.306 0.579 RESID 25 (A): CA 55.440 55.440 54.911 0.529 RESID 25 (A): CB 16.990 16.990 17.268 -0.278 RESID 25 (A): H 7.698 7.698 7.454 0.244 RESID 26 (K): N 119.895 119.895 119.508 0.387 RESID 26 (K): HA 4.148 4.148 4.231 -0.083 RESID 26 (K): C 181.263 181.263 179.919 1.344 RESID 26 (K): CA 58.890 58.890 59.064 -0.174 RESID 26 (K): CB 32.060 32.060 32.429 -0.369 RESID 26 (K): H 7.826 7.826 7.652 0.174 RESID 27 (M): N 119.293 119.293 117.671 1.622 RESID 27 (M): HA 4.203 4.203 4.207 -0.004 RESID 27 (M): C 177.708 177.708 178.423 -0.715 RESID 27 (M): CA 58.470 58.470 58.170 0.300 RESID 27 (M): CB 32.330 32.330 32.669 -0.338 RESID 27 (M): H 8.154 8.154 8.135 0.019 RESID 28 (Q): N 116.076 116.076 115.999 0.077 RESID 28 (Q): HA 4.390 4.390 4.337 0.053 RESID 28 (Q): C 175.364 175.364 176.912 -1.548 RESID 28 (Q): CA 55.610 55.610 56.398 -0.788 RESID 28 (Q): CB 29.260 29.260 29.919 -0.659 RESID 28 (Q): H 7.419 7.419 8.107 -0.688 RESID 29 (G): N 106.674 106.674 105.249 1.425 RESID 29 (G): C 174.021 174.021 172.858 1.163 RESID 29 (G): CA 45.490 45.490 44.730 0.760 RESID 29 (G): H 7.737 7.737 7.740 -0.003 RESID 30 (F): N 120.626 120.626 118.846 1.780 RESID 30 (F): HA 4.555 4.555 4.840 -0.285 RESID 30 (F): CA 57.080 57.080 56.372 0.708 RESID 30 (F): CB 39.900 39.900 42.761 -2.861 RESID 30 (F): H 8.084 8.084 7.702 0.382 RESID 31 (D): HA 4.640 4.640 4.840 -0.200 RESID 31 (D): C 174.873 174.873 175.077 -0.204 RESID 31 (D): CA 53.150 53.150 54.289 -1.139 RESID 31 (D): CB 41.020 41.020 41.540 -0.520 RESID 32 (L): N 123.295 123.295 126.277 -2.982 RESID 32 (L): HA 4.532 4.532 4.534 -0.002 RESID 32 (L): CA 52.330 52.330 53.379 -1.049 RESID 32 (L): CB 40.880 40.880 41.676 -0.796 RESID 32 (L): H 8.122 8.122 8.563 -0.441 RESID 34 (Q): HA 4.089 4.089 4.298 -0.209 RESID 34 (Q): C 175.224 175.224 174.586 0.638 RESID 34 (Q): CA 55.610 55.610 55.814 -0.204 RESID 34 (Q): CB 30.150 30.150 28.219 1.931 RESID 35 (S): N 111.628 111.628 121.071 -9.443 RESID 35 (S): HA 4.291 4.291 4.919 -0.628 RESID 35 (S): CA 56.170 56.170 55.429 0.740 RESID 35 (S): CB 63.830 63.830 63.632 0.198 RESID 35 (S): H 7.546 7.546 7.748 -0.202 RESID 36 (P): HA 4.937 4.937 4.088 0.849 RESID 36 (P): CA 62.600 62.600 65.867 -3.267 RESID 36 (P): CB 35.120 35.120 32.139 2.982 RESID 38 (P): HA 4.243 4.243 4.338 -0.095 RESID 38 (P): C 179.736 179.736 178.526 1.210 RESID 38 (P): CA 66.740 66.740 65.658 1.082 RESID 38 (P): CB 31.440 31.440 31.227 0.214 RESID 39 (V): N 117.011 117.011 114.173 2.838 RESID 39 (V): HA 3.641 3.641 3.804 -0.163 RESID 39 (V): C 177.498 177.498 177.817 -0.319 RESID 39 (V): CA 65.150 65.150 65.631 -0.481 RESID 39 (V): CB 32.160 32.160 31.264 0.896 RESID 39 (V): H 6.494 6.494 8.099 -1.605 RESID 40 (R): N 122.921 122.921 120.373 2.548 RESID 40 (R): HA 3.872 3.872 4.100 -0.228 RESID 40 (R): C 178.059 178.059 178.954 -0.895 RESID 40 (R): CA 59.570 59.570 59.102 0.468 RESID 40 (R): CB 30.520 30.520 30.150 0.370 RESID 40 (R): H 7.654 7.654 7.498 0.156 RESID 41 (V): N 117.659 117.659 120.486 -2.827 RESID 41 (V): HA 3.431 3.431 3.640 -0.209 RESID 41 (V): C 177.076 177.076 177.677 -0.601 RESID 41 (V): CA 66.240 66.240 67.404 -1.164 RESID 41 (V): CB 32.260 32.260 31.487 0.773 RESID 41 (V): H 8.429 8.429 8.088 0.341 RESID 42 (K): N 117.870 117.870 119.473 -1.603 RESID 42 (K): HA 3.880 3.880 4.099 -0.219 RESID 42 (K): C 177.181 177.181 178.585 -1.404 RESID 42 (K): CA 60.110 60.110 58.713 1.397 RESID 42 (K): CB 31.860 31.860 32.111 -0.251 RESID 42 (K): H 7.442 7.442 7.792 -0.350 RESID 43 (A): N 119.434 119.434 122.857 -3.423 RESID 43 (A): HA 4.117 4.117 4.119 -0.002 RESID 43 (A): C 180.745 180.745 179.977 0.768 RESID 43 (A): CA 55.110 55.110 55.258 -0.148 RESID 43 (A): CB 19.260 19.260 18.103 1.157 RESID 43 (A): H 8.244 8.244 7.845 0.399 RESID 44 (V): N 118.947 118.947 118.865 0.082 RESID 44 (V): HA 3.450 3.450 3.715 -0.265 RESID 44 (V): C 176.874 176.874 177.768 -0.894 RESID 44 (V): CA 67.180 67.180 66.453 0.727 RESID 44 (V): CB 31.320 31.320 30.913 0.407 RESID 44 (V): H 8.075 8.075 8.044 0.031 RESID 45 (Y): N 119.902 119.902 121.463 -1.561 RESID 45 (Y): HA 3.785 3.785 3.967 -0.182 RESID 45 (Y): C 175.250 175.250 177.574 -2.324 RESID 45 (Y): CA 61.790 61.790 62.009 -0.219 RESID 45 (Y): CB 38.770 38.770 38.221 0.548 RESID 45 (Y): H 7.826 7.826 7.850 -0.024 RESID 46 (L): N 118.684 118.684 118.297 0.387 RESID 46 (L): HA 3.413 3.413 3.594 -0.181 RESID 46 (L): C 179.938 179.938 178.875 1.063 RESID 46 (L): CA 57.750 57.750 57.654 0.096 RESID 46 (L): CB 41.470 41.470 41.579 -0.109 RESID 46 (L): H 8.688 8.688 8.019 0.669 RESID 47 (F): N 120.305 120.305 120.000 0.305 RESID 47 (F): HA 3.939 3.939 3.934 0.005 RESID 47 (F): C 176.242 176.242 177.117 -0.875 RESID 47 (F): CA 60.560 60.560 61.320 -0.760 RESID 47 (F): CB 38.440 38.440 38.901 -0.461 RESID 47 (F): H 7.775 7.775 7.839 -0.064 RESID 48 (L): N 119.959 119.959 118.421 1.538 RESID 48 (L): HA 3.183 3.183 3.285 -0.102 RESID 48 (L): C 179.639 179.639 178.349 1.290 RESID 48 (L): CA 57.160 57.160 57.191 -0.031 RESID 48 (L): CB 41.200 41.200 41.130 0.070 RESID 48 (L): H 7.987 7.987 7.937 0.050 RESID 49 (V): N 121.927 121.927 119.648 2.279 RESID 49 (V): HA 3.696 3.696 3.758 -0.062 RESID 49 (V): C 181.018 181.018 178.230 2.788 RESID 49 (V): CA 65.440 65.440 65.900 -0.459 RESID 49 (V): CB 31.500 31.500 31.383 0.117 RESID 49 (V): H 7.922 7.922 7.866 0.056 RESID 50 (D): N 124.825 124.825 120.073 4.752 RESID 50 (D): HA 4.190 4.190 4.220 -0.030 RESID 50 (D): C 177.577 177.577 176.872 0.705 RESID 50 (D): CA 57.440 57.440 56.903 0.537 RESID 50 (D): CB 40.250 40.250 41.003 -0.753 RESID 50 (D): H 7.788 7.788 7.751 0.037 RESID 51 (A): N 119.113 119.113 118.599 0.514 RESID 51 (A): HA 4.053 4.053 4.174 -0.121 RESID 51 (A): C 176.400 176.400 176.518 -0.118 RESID 51 (A): CA 51.660 51.660 52.153 -0.492 RESID 51 (A): CB 17.930 17.930 18.638 -0.708 RESID 51 (A): H 7.858 7.858 7.258 0.600 RESID 52 (K): N 113.679 113.679 114.643 -0.964 RESID 52 (K): HA 3.946 3.946 3.875 0.071 RESID 52 (K): C 176.225 176.225 176.971 -0.746 RESID 52 (K): CA 56.980 56.980 57.276 -0.296 RESID 52 (K): CB 28.130 28.130 28.995 -0.865 RESID 52 (K): H 7.770 7.770 7.221 0.549 RESID 53 (Q): N 114.999 114.999 115.472 -0.473 RESID 53 (Q): HA 4.097 4.097 4.249 -0.152 RESID 53 (Q): C 175.400 175.400 175.950 -0.550 RESID 53 (Q): CA 56.290 56.290 57.489 -1.199 RESID 53 (Q): CB 30.110 30.110 29.553 0.557 RESID 53 (Q): H 8.171 8.171 8.062 0.109 RESID 54 (I): N 111.878 111.878 110.446 1.432 RESID 54 (I): HA 4.236 4.236 4.559 -0.323 RESID 54 (I): C 173.609 173.609 173.875 -0.266 RESID 54 (I): CA 58.820 58.820 58.925 -0.105 RESID 54 (I): CB 42.140 42.140 41.326 0.814 RESID 54 (I): H 6.595 6.595 7.207 -0.612 RESID 55 (A): N 127.849 127.849 123.602 4.247 RESID 55 (A): HA 4.454 4.454 4.682 -0.228 RESID 55 (A): CA 49.690 49.690 49.597 0.093 RESID 55 (A): CB 17.520 17.520 18.790 -1.270 RESID 55 (A): H 8.311 8.311 8.444 -0.133 RESID 56 (P): HA 4.403 4.403 4.382 0.021 RESID 56 (P): C 178.244 178.244 176.511 1.733 RESID 56 (P): CA 62.480 62.480 62.817 -0.337 RESID 56 (P): CB 31.720 31.720 31.629 0.091 RESID 57 (L): N 123.933 123.933 126.983 -3.050 RESID 57 (L): HA 4.342 4.342 4.602 -0.260 RESID 57 (L): CA 53.100 53.100 53.057 0.043 RESID 57 (L): CB 41.890 41.890 41.289 0.601 RESID 57 (L): H 8.136 8.136 8.442 -0.306 RESID 58 (P): HA 4.433 4.433 4.478 -0.045 RESID 58 (P): C 177.146 177.146 176.723 0.423 RESID 58 (P): CA 62.420 62.420 62.355 0.065 RESID 58 (P): CB 32.150 32.150 32.684 -0.534 RESID 59 (D): N 121.433 121.433 118.888 2.545 RESID 59 (D): HA 4.229 4.229 4.414 -0.185 RESID 59 (D): CA 57.250 57.250 56.254 0.996 RESID 59 (D): CB 40.110 40.110 40.507 -0.397 RESID 59 (D): H 8.536 8.536 8.499 0.037 RESID 60 (S): HA 4.202 4.202 4.260 -0.058 RESID 60 (S): C 175.189 175.189 174.840 0.349 RESID 60 (S): CA 59.140 59.140 60.311 -1.171 RESID 60 (S): CB 62.680 62.680 62.987 -0.307 RESID 61 (K): N 121.599 121.599 119.186 2.413 RESID 61 (K): HA 4.512 4.512 4.417 0.095 RESID 61 (K): C 174.153 174.153 175.703 -1.550 RESID 61 (K): CA 54.570 54.570 54.671 -0.101 RESID 61 (K): CB 33.640 33.640 32.855 0.785 RESID 61 (K): H 7.872 7.872 7.581 0.291 RESID 62 (L): N 119.895 119.895 122.666 -2.771 RESID 62 (L): HA 4.195 4.195 4.249 -0.054 RESID 62 (L): C 175.233 175.233 175.444 -0.211 RESID 62 (L): CA 54.070 54.070 54.202 -0.132 RESID 62 (L): CB 40.470 40.470 40.060 0.410 RESID 62 (L): H 7.075 7.075 7.431 -0.356 RESID 63 (D): N 121.708 121.708 124.173 -2.465 RESID 63 (D): HA 4.581 4.581 4.777 -0.196 RESID 63 (D): CA 52.240 52.240 53.078 -0.838 RESID 63 (D): CB 42.730 42.730 44.317 -1.587 RESID 63 (D): H 7.908 7.908 7.598 0.310 RESID 64 (G): C 175.347 175.347 175.503 -0.156 RESID 64 (G): CA 48.060 48.060 47.430 0.630 RESID 65 (A): N 122.874 122.874 123.894 -1.020 RESID 65 (A): HA 4.053 4.053 3.979 0.074 RESID 65 (A): C 180.939 180.939 179.183 1.756 RESID 65 (A): CA 55.500 55.500 54.877 0.623 RESID 65 (A): CB 18.220 18.220 18.849 -0.629 RESID 65 (A): H 8.153 8.153 7.773 0.380 RESID 66 (N): N 118.152 118.152 116.677 1.475 RESID 66 (N): HA 4.462 4.462 4.465 -0.003 RESID 66 (N): C 178.595 178.595 177.617 0.978 RESID 66 (N): CA 56.670 56.670 56.299 0.371 RESID 66 (N): CB 39.540 39.540 38.517 1.023 RESID 66 (N): H 8.283 8.283 7.640 0.643 RESID 67 (I): N 121.247 121.247 121.061 0.186 RESID 67 (I): HA 3.124 3.124 3.467 -0.343 RESID 67 (I): C 177.612 177.612 177.610 0.002 RESID 67 (I): CA 66.410 66.410 63.483 2.927 RESID 67 (I): CB 37.970 37.970 36.696 1.274 RESID 67 (I): H 8.275 8.275 8.411 -0.136 RESID 68 (K): N 118.049 118.049 119.215 -1.166 RESID 68 (K): HA 3.656 3.656 3.965 -0.309 RESID 68 (K): C 177.620 177.620 179.297 -1.677 RESID 68 (K): CA 61.490 61.490 59.840 1.650 RESID 68 (K): CB 32.330 32.330 32.192 0.138 RESID 68 (K): H 8.213 8.213 7.861 0.352 RESID 69 (H): N 116.537 116.537 119.113 -2.576 RESID 69 (H): HA 4.323 4.323 4.529 -0.206 RESID 69 (H): C 176.751 176.751 177.568 -0.817 RESID 69 (H): CA 59.570 59.570 59.525 0.045 RESID 69 (H): CB 29.700 29.700 30.040 -0.340 RESID 69 (H): H 7.647 7.647 8.007 -0.360 RESID 70 (R): N 116.723 116.723 119.528 -2.805 RESID 70 (R): HA 4.064 4.064 4.115 -0.051 RESID 70 (R): C 179.701 179.701 179.087 0.614 RESID 70 (R): CA 58.210 58.210 58.802 -0.592 RESID 70 (R): CB 29.360 29.360 29.757 -0.397 RESID 70 (R): H 7.866 7.866 8.013 -0.147 RESID 71 (L): N 119.613 119.613 118.347 1.266 RESID 71 (L): HA 4.199 4.199 4.231 -0.032 RESID 71 (L): C 178.226 178.226 178.855 -0.629 RESID 71 (L): CA 58.170 58.170 57.802 0.368 RESID 71 (L): CB 41.910 41.910 41.186 0.724 RESID 71 (L): H 8.388 8.388 8.108 0.280 RESID 72 (A): N 121.292 121.292 123.139 -1.847 RESID 72 (A): HA 3.918 3.918 4.057 -0.139 RESID 72 (A): C 179.113 179.113 179.675 -0.562 RESID 72 (A): CA 55.500 55.500 55.073 0.427 RESID 72 (A): CB 18.900 18.900 18.450 0.450 RESID 72 (A): H 8.411 8.411 7.917 0.494 RESID 73 (L): N 117.024 117.024 118.052 -1.028 RESID 73 (L): HA 3.918 3.918 4.236 -0.318 RESID 73 (L): C 179.710 179.710 179.293 0.417 RESID 73 (L): CA 57.870 57.870 58.161 -0.291 RESID 73 (L): CB 42.720 42.720 41.549 1.171 RESID 73 (L): H 8.106 8.106 7.795 0.311 RESID 74 (W): N 121.106 121.106 122.850 -1.744 RESID 74 (W): HA 4.360 4.360 4.277 0.083 RESID 74 (W): C 177.989 177.989 178.264 -0.275 RESID 74 (W): CA 60.570 60.570 61.602 -1.032 RESID 74 (W): CB 27.690 27.690 29.312 -1.622 RESID 74 (W): H 7.947 7.947 8.100 -0.153 RESID 75 (I): N 117.678 117.678 118.900 -1.222 RESID 75 (I): HA 3.415 3.415 3.149 0.266 RESID 75 (I): C 176.839 176.839 177.340 -0.501 RESID 75 (I): CA 59.300 59.300 62.302 -3.002 RESID 75 (I): CB 37.250 37.250 37.668 -0.418 RESID 75 (I): H 7.945 7.945 7.911 0.034 RESID 76 (H): N 122.324 122.324 120.871 1.453 RESID 76 (H): HA 3.737 3.737 4.216 -0.479 RESID 76 (H): C 178.042 178.042 176.539 1.503 RESID 76 (H): CA 61.490 61.490 59.484 2.006 RESID 76 (H): CB 31.860 31.860 30.304 1.556 RESID 76 (H): H 8.422 8.422 8.142 0.280 RESID 77 (A): N 118.024 118.024 120.201 -2.177 RESID 77 (A): HA 3.961 3.961 4.086 -0.125 RESID 77 (A): C 177.893 177.893 178.072 -0.179 RESID 77 (A): CA 53.810 53.810 53.886 -0.076 RESID 77 (A): CB 18.620 18.620 18.610 0.010 RESID 77 (A): H 7.552 7.552 7.592 -0.040 RESID 78 (A): N 118.242 118.242 120.715 -2.473 RESID 78 (A): HA 4.107 4.107 3.953 0.154 RESID 78 (A): C 178.165 178.165 178.241 -0.076 RESID 78 (A): CA 51.990 51.990 53.017 -1.027 RESID 78 (A): CB 19.180 19.180 18.663 0.517 RESID 78 (A): H 7.040 7.040 7.350 -0.310 RESID 79 (L): N 119.780 119.780 119.716 0.064 RESID 79 (L): HA 4.254 4.254 4.323 -0.069 RESID 79 (L): CA 53.130 53.130 53.174 -0.044 RESID 79 (L): CB 41.410 41.410 41.576 -0.166 RESID 79 (L): H 7.160 7.160 7.523 -0.363 RESID 80 (P): HA 4.413 4.413 4.285 0.128 RESID 80 (P): C 176.769 176.769 176.831 -0.062 RESID 80 (P): CA 62.450 62.450 64.535 -2.085 RESID 80 (P): CB 32.310 32.310 31.869 0.441 RESID 81 (D): N 119.094 119.094 116.445 2.649 RESID 81 (D): HA 4.162 4.162 4.625 -0.463 RESID 81 (D): CA 56.610 56.610 53.968 2.642 RESID 81 (D): CB 40.460 40.460 40.540 -0.080 RESID 81 (D): H 8.403 8.403 8.166 0.237 RESID 83 (D): HA 4.584 4.584 4.531 0.053 RESID 83 (D): CA 53.400 53.400 53.261 0.139 RESID 83 (D): CB 38.730 38.730 42.612 -3.882 RESID 84 (P): HA 4.365 4.365 4.607 -0.242 RESID 84 (P): C 177.462 177.462 176.311 1.151 RESID 84 (P): CA 64.600 64.600 63.037 1.563 RESID 84 (P): CB 32.600 32.600 32.332 0.268 RESID 85 (L): N 118.299 118.299 116.541 1.758 RESID 85 (L): HA 4.320 4.320 3.948 0.372 RESID 85 (L): C 176.655 176.655 176.589 0.066 RESID 85 (L): CA 54.450 54.450 55.606 -1.156 RESID 85 (L): CB 41.730 41.730 39.576 2.154 RESID 85 (L): H 9.312 9.312 8.052 1.260 N HA C CA CB H RESID 4 (T): ----- -0.031 ----- -1.025 1.435 ----- RESID 5 (A): ----- 0.102 1.112 -0.047 0.423 ----- RESID 6 (K): 1.477 -0.343 ----- 0.923 -0.896 -0.433 RESID 7 (L): 2.330 -0.112 ----- 0.303 0.278 0.518 RESID 9 (N): ----- -0.053 -0.088 1.573 -0.143 ----- RESID 10 (E): -7.714 -0.197 -0.087 2.130 0.044 -0.656 RESID 11 (E): -2.085 -0.015 0.854 0.732 -0.419 0.700 RESID 12 (K): 1.310 -0.055 1.083 0.362 0.563 0.029 RESID 13 (L): 1.242 -0.078 -0.078 0.089 0.041 0.527 RESID 14 (V): -0.316 -0.240 -0.913 1.068 0.411 0.353 RESID 15 (K): -2.032 -0.074 0.360 0.461 0.481 -0.424 RESID 16 (K): 0.521 -0.097 -0.459 -0.118 -0.490 -0.280 RESID 17 (A): 0.043 -0.361 0.885 0.626 0.720 1.041 RESID 18 (L): -2.479 0.146 1.602 0.198 -0.287 0.467 RESID 19 (E): 2.034 -0.001 -0.162 -0.021 0.027 0.065 RESID 20 (I): 1.528 -0.154 0.386 -0.099 0.206 0.258 RESID 21 (G): 2.298 ----- -1.077 -0.010 ----- 1.039 RESID 22 (G): -3.497 ----- 0.733 0.549 ----- 0.132 RESID 23 (K): 1.754 0.023 0.160 0.694 -0.070 -0.321 RESID 24 (M): 0.317 -0.151 0.114 0.346 1.206 0.096 RESID 25 (A): -0.132 -0.217 0.579 0.529 -0.278 0.244 RESID 26 (K): 0.387 -0.083 1.344 -0.174 -0.369 0.174 RESID 27 (M): 1.622 -0.004 -0.715 0.300 -0.338 0.019 RESID 28 (Q): 0.077 0.053 -1.548 -0.788 -0.659 -0.688 RESID 29 (G): 1.425 ----- 1.163 0.760 ----- -0.003 RESID 30 (F): 1.780 -0.285 ----- 0.708 -2.861 0.382 RESID 31 (D): ----- -0.200 -0.204 -1.139 -0.520 ----- RESID 32 (L): -2.982 -0.002 ----- -1.049 -0.796 -0.441 RESID 34 (Q): ----- -0.209 0.638 -0.204 1.931 ----- RESID 35 (S): -9.443 -0.628 ----- 0.740 0.198 -0.202 RESID 36 (P): ----- 0.849 ----- -3.267 2.982 ----- RESID 38 (P): ----- -0.095 1.210 1.082 0.214 ----- RESID 39 (V): 2.838 -0.163 -0.319 -0.481 0.896 -1.605 RESID 40 (R): 2.548 -0.228 -0.895 0.468 0.370 0.156 RESID 41 (V): -2.827 -0.209 -0.601 -1.164 0.773 0.341 RESID 42 (K): -1.603 -0.219 -1.404 1.397 -0.251 -0.350 RESID 43 (A): -3.423 -0.002 0.768 -0.148 1.157 0.399 RESID 44 (V): 0.082 -0.265 -0.894 0.727 0.407 0.031 RESID 45 (Y): -1.561 -0.182 -2.324 -0.219 0.548 -0.024 RESID 46 (L): 0.387 -0.181 1.063 0.096 -0.109 0.669 RESID 47 (F): 0.305 0.005 -0.875 -0.760 -0.461 -0.064 RESID 48 (L): 1.538 -0.102 1.290 -0.031 0.070 0.050 RESID 49 (V): 2.279 -0.062 2.788 -0.459 0.117 0.056 RESID 50 (D): 4.752 -0.030 0.705 0.537 -0.753 0.037 RESID 51 (A): 0.514 -0.121 -0.118 -0.492 -0.708 0.600 RESID 52 (K): -0.964 0.071 -0.746 -0.296 -0.865 0.549 RESID 53 (Q): -0.473 -0.152 -0.550 -1.199 0.557 0.109 RESID 54 (I): 1.432 -0.323 -0.266 -0.105 0.814 -0.612 RESID 55 (A): 4.247 -0.228 ----- 0.093 -1.270 -0.133 RESID 56 (P): ----- 0.021 1.733 -0.337 0.091 ----- RESID 57 (L): -3.050 -0.260 ----- 0.043 0.601 -0.306 RESID 58 (P): ----- -0.045 0.423 0.065 -0.534 ----- RESID 59 (D): 2.545 -0.185 ----- 0.996 -0.397 0.037 RESID 60 (S): ----- -0.058 0.349 -1.171 -0.307 ----- RESID 61 (K): 2.413 0.095 -1.550 -0.101 0.785 0.291 RESID 62 (L): -2.771 -0.054 -0.211 -0.132 0.410 -0.356 RESID 63 (D): -2.465 -0.196 ----- -0.838 -1.587 0.310 RESID 64 (G): ----- ----- -0.156 0.630 ----- ----- RESID 65 (A): -1.020 0.074 1.756 0.623 -0.629 0.380 RESID 66 (N): 1.475 -0.003 0.978 0.371 1.023 0.643 RESID 67 (I): 0.186 -0.343 0.002 2.927 1.274 -0.136 RESID 68 (K): -1.166 -0.309 -1.677 1.650 0.138 0.352 RESID 69 (H): -2.576 -0.206 -0.817 0.045 -0.340 -0.360 RESID 70 (R): -2.805 -0.051 0.614 -0.592 -0.397 -0.147 RESID 71 (L): 1.266 -0.032 -0.629 0.368 0.724 0.280 RESID 72 (A): -1.847 -0.139 -0.562 0.427 0.450 0.494 RESID 73 (L): -1.028 -0.318 0.417 -0.291 1.171 0.311 RESID 74 (W): -1.744 0.083 -0.275 -1.032 -1.622 -0.153 RESID 75 (I): -1.222 0.266 -0.501 -3.002 -0.418 0.034 RESID 76 (H): 1.453 -0.479 1.503 2.006 1.556 0.280 RESID 77 (A): -2.177 -0.125 -0.179 -0.076 0.010 -0.040 RESID 78 (A): -2.473 0.154 -0.076 -1.027 0.517 -0.310 RESID 79 (L): 0.064 -0.069 ----- -0.044 -0.166 -0.363 RESID 80 (P): ----- 0.128 -0.062 -2.085 0.441 ----- RESID 81 (D): 2.649 -0.463 ----- 2.642 -0.080 0.237 RESID 83 (D): ----- 0.053 ----- 0.139 -3.882 ----- RESID 84 (P): ----- -0.242 1.151 1.563 0.268 ----- RESID 85 (L): 1.758 0.372 0.066 -1.156 2.154 1.260 DATA CS_STAT_INFO N RMS: 2.493 ppm Count: 64 Average Difference: 0.203 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 83 Average Difference: 0.079 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 64 Average Difference: -0.106 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 79 Average Difference: -0.094 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 75 Average Difference: -0.076 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 64 Average Difference: -0.087 +/- 0.459 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.643 -0.336 RESID 3 (K): CA 56.870 56.870 54.998 1.872 RESID 3 (K): CB 32.870 32.870 32.028 0.842 RESID 4 (T): HA 4.217 4.217 4.176 0.041 RESID 4 (T): CA 61.800 61.800 62.461 -0.661 RESID 4 (T): CB 70.020 70.020 69.645 0.375 RESID 5 (A): HA 4.205 4.205 4.378 -0.173 RESID 5 (A): C 177.085 177.085 178.207 -1.122 RESID 5 (A): CA 52.940 52.940 52.964 -0.024 RESID 5 (A): CB 19.350 19.350 19.061 0.289 RESID 6 (K): N 120.316 120.316 120.880 -0.564 RESID 6 (K): HA 4.243 4.243 4.272 -0.029 RESID 6 (K): CA 56.140 56.140 55.901 0.239 RESID 6 (K): CB 33.290 33.290 31.006 2.284 RESID 6 (K): H 8.035 8.035 7.953 0.082 RESID 7 (L): N 124.900 124.900 123.175 1.725 RESID 7 (L): HA 4.253 4.253 4.142 0.111 RESID 7 (L): CA 54.870 54.870 53.010 1.860 RESID 7 (L): CB 42.380 42.380 42.239 0.141 RESID 7 (L): H 8.782 8.782 7.878 0.904 RESID 9 (N): HA 4.706 4.706 4.302 0.404 RESID 9 (N): C 175.856 175.856 175.926 -0.070 RESID 9 (N): CA 53.800 53.800 53.163 0.637 RESID 9 (N): CB 38.010 38.010 38.764 -0.754 RESID 10 (E): N 119.396 119.396 121.722 -2.326 RESID 10 (E): HA 3.655 3.655 3.825 -0.170 RESID 10 (E): C 177.454 177.454 177.974 -0.520 RESID 10 (E): CA 61.660 61.660 59.796 1.864 RESID 10 (E): CB 29.900 29.900 29.881 0.019 RESID 10 (E): H 7.922 7.922 8.964 -1.042 RESID 11 (E): N 117.048 117.048 118.100 -1.052 RESID 11 (E): HA 3.991 3.991 4.014 -0.023 RESID 11 (E): C 179.727 179.727 178.985 0.742 RESID 11 (E): CA 60.120 60.120 59.507 0.613 RESID 11 (E): CB 29.020 29.020 28.831 0.189 RESID 11 (E): H 8.725 8.725 8.813 -0.088 RESID 12 (K): N 118.908 118.908 119.104 -0.196 RESID 12 (K): HA 4.014 4.014 4.026 -0.012 RESID 12 (K): C 179.947 179.947 179.111 0.836 RESID 12 (K): CA 59.570 59.570 59.192 0.378 RESID 12 (K): CB 32.960 32.960 32.242 0.718 RESID 12 (K): H 7.659 7.659 7.602 0.057 RESID 13 (L): N 121.257 121.257 119.406 1.851 RESID 13 (L): HA 4.019 4.019 4.055 -0.036 RESID 13 (L): C 178.691 178.691 178.956 -0.265 RESID 13 (L): CA 58.040 58.040 57.940 0.100 RESID 13 (L): CB 41.460 41.460 41.394 0.066 RESID 13 (L): H 8.094 8.094 7.568 0.526 RESID 14 (V): N 120.164 120.164 119.970 0.194 RESID 14 (V): HA 3.388 3.388 3.595 -0.207 RESID 14 (V): C 177.550 177.550 178.220 -0.670 RESID 14 (V): CA 67.610 67.610 67.254 0.356 RESID 14 (V): CB 31.250 31.250 31.297 -0.047 RESID 14 (V): H 8.730 8.730 8.175 0.555 RESID 15 (K): N 117.870 117.870 119.271 -1.401 RESID 15 (K): HA 3.882 3.882 3.971 -0.089 RESID 15 (K): C 179.385 179.385 179.076 0.309 RESID 15 (K): CA 60.530 60.530 59.879 0.651 RESID 15 (K): CB 32.570 32.570 32.166 0.404 RESID 15 (K): H 7.573 7.573 8.019 -0.446 RESID 16 (K): N 119.844 119.844 119.858 -0.014 RESID 16 (K): HA 4.219 4.219 4.407 -0.188 RESID 16 (K): C 178.033 178.033 178.305 -0.272 RESID 16 (K): CA 58.240 58.240 58.123 0.117 RESID 16 (K): CB 31.580 31.580 32.127 -0.547 RESID 16 (K): H 7.686 7.686 7.864 -0.178 RESID 17 (A): N 122.170 122.170 122.200 -0.030 RESID 17 (A): HA 4.217 4.217 4.523 -0.306 RESID 17 (A): C 180.658 180.658 179.218 1.440 RESID 17 (A): CA 55.640 55.640 54.995 0.645 RESID 17 (A): CB 19.320 19.320 18.598 0.722 RESID 17 (A): H 8.899 8.899 7.863 1.036 RESID 18 (L): N 116.351 116.351 117.969 -1.618 RESID 18 (L): HA 4.084 4.084 3.928 0.156 RESID 18 (L): C 180.429 180.429 178.969 1.460 RESID 18 (L): CA 57.930 57.930 57.603 0.327 RESID 18 (L): CB 41.210 41.210 41.542 -0.332 RESID 18 (L): H 8.572 8.572 7.933 0.639 RESID 19 (E): N 121.497 121.497 119.489 2.008 RESID 19 (E): HA 4.068 4.068 4.048 0.020 RESID 19 (E): C 179.411 179.411 179.546 -0.135 RESID 19 (E): CA 59.500 59.500 59.488 0.012 RESID 19 (E): CB 29.740 29.740 29.702 0.038 RESID 19 (E): H 7.889 7.889 7.732 0.157 RESID 20 (I): N 120.536 120.536 118.836 1.700 RESID 20 (I): HA 3.859 3.859 3.984 -0.125 RESID 20 (I): C 179.227 179.227 178.807 0.420 RESID 20 (I): CA 63.780 63.780 63.988 -0.208 RESID 20 (I): CB 37.140 37.140 36.854 0.286 RESID 20 (I): H 8.805 8.805 8.620 0.185 RESID 21 (G): N 109.481 109.481 106.989 2.492 RESID 21 (G): C 175.075 175.075 176.171 -1.096 RESID 21 (G): CA 47.470 47.470 47.401 0.069 RESID 21 (G): H 9.513 9.513 8.336 1.177 RESID 22 (G): N 106.770 106.770 110.476 -3.706 RESID 22 (G): C 176.462 176.462 175.707 0.755 RESID 22 (G): CA 47.070 47.070 46.660 0.410 RESID 22 (G): H 7.967 7.967 7.795 0.172 RESID 23 (K): N 123.825 123.825 121.957 1.868 RESID 23 (K): HA 4.082 4.082 4.007 0.075 RESID 23 (K): C 178.928 178.928 178.825 0.103 RESID 23 (K): CA 59.680 59.680 58.925 0.755 RESID 23 (K): CB 32.070 32.070 32.091 -0.021 RESID 23 (K): H 7.718 7.718 7.850 -0.132 RESID 24 (M): N 120.113 120.113 119.819 0.294 RESID 24 (M): HA 4.030 4.030 4.141 -0.111 RESID 24 (M): C 178.340 178.340 178.247 0.093 RESID 24 (M): CA 59.510 59.510 59.230 0.280 RESID 24 (M): CB 33.840 33.840 32.638 1.202 RESID 24 (M): H 8.337 8.337 8.309 0.028 RESID 25 (A): N 120.985 120.985 120.870 0.115 RESID 25 (A): HA 3.186 3.186 3.054 0.132 RESID 25 (A): C 179.885 179.885 178.801 1.084 RESID 25 (A): CA 55.440 55.440 54.801 0.639 RESID 25 (A): CB 16.990 16.990 17.144 -0.154 RESID 25 (A): H 7.698 7.698 7.392 0.306 RESID 26 (K): N 119.895 119.895 119.609 0.286 RESID 26 (K): HA 4.148 4.148 4.160 -0.012 RESID 26 (K): C 181.263 181.263 179.837 1.426 RESID 26 (K): CA 58.890 58.890 59.103 -0.213 RESID 26 (K): CB 32.060 32.060 32.386 -0.326 RESID 26 (K): H 7.826 7.826 7.605 0.221 RESID 27 (M): N 119.293 119.293 117.556 1.737 RESID 27 (M): HA 4.203 4.203 4.213 -0.010 RESID 27 (M): C 177.708 177.708 178.483 -0.775 RESID 27 (M): CA 58.470 58.470 58.225 0.245 RESID 27 (M): CB 32.330 32.330 32.659 -0.329 RESID 27 (M): H 8.154 8.154 8.041 0.113 RESID 28 (Q): N 116.076 116.076 116.210 -0.134 RESID 28 (Q): HA 4.390 4.390 4.328 0.062 RESID 28 (Q): C 175.364 175.364 177.208 -1.844 RESID 28 (Q): CA 55.610 55.610 56.814 -1.204 RESID 28 (Q): CB 29.260 29.260 29.870 -0.610 RESID 28 (Q): H 7.419 7.419 7.998 -0.579 RESID 29 (G): N 106.674 106.674 104.758 1.916 RESID 29 (G): C 174.021 174.021 172.933 1.088 RESID 29 (G): CA 45.490 45.490 44.809 0.681 RESID 29 (G): H 7.737 7.737 7.881 -0.144 RESID 30 (F): N 120.626 120.626 119.114 1.512 RESID 30 (F): HA 4.555 4.555 4.908 -0.353 RESID 30 (F): CA 57.080 57.080 56.620 0.460 RESID 30 (F): CB 39.900 39.900 42.037 -2.137 RESID 30 (F): H 8.084 8.084 7.828 0.256 RESID 31 (D): HA 4.640 4.640 4.745 -0.105 RESID 31 (D): C 174.873 174.873 174.517 0.356 RESID 31 (D): CA 53.150 53.150 53.979 -0.829 RESID 31 (D): CB 41.020 41.020 40.314 0.706 RESID 32 (L): N 123.295 123.295 124.375 -1.080 RESID 32 (L): HA 4.532 4.532 4.642 -0.110 RESID 32 (L): CA 52.330 52.330 53.279 -0.949 RESID 32 (L): CB 40.880 40.880 41.355 -0.475 RESID 32 (L): H 8.122 8.122 8.444 -0.322 RESID 34 (Q): HA 4.089 4.089 4.459 -0.370 RESID 34 (Q): C 175.224 175.224 175.398 -0.174 RESID 34 (Q): CA 55.610 55.610 55.005 0.605 RESID 34 (Q): CB 30.150 30.150 28.923 1.227 RESID 35 (S): N 111.628 111.628 117.937 -6.309 RESID 35 (S): HA 4.291 4.291 4.487 -0.196 RESID 35 (S): CA 56.170 56.170 57.821 -1.651 RESID 35 (S): CB 63.830 63.830 62.694 1.136 RESID 35 (S): H 7.546 7.546 7.857 -0.311 RESID 36 (P): HA 4.937 4.937 4.102 0.835 RESID 36 (P): CA 62.600 62.600 65.938 -3.338 RESID 36 (P): CB 35.120 35.120 32.123 2.997 RESID 38 (P): HA 4.243 4.243 4.547 -0.304 RESID 38 (P): C 179.736 179.736 178.629 1.107 RESID 38 (P): CA 66.740 66.740 65.210 1.530 RESID 38 (P): CB 31.440 31.440 31.113 0.327 RESID 39 (V): N 117.011 117.011 115.600 1.411 RESID 39 (V): HA 3.641 3.641 3.856 -0.215 RESID 39 (V): C 177.498 177.498 177.950 -0.452 RESID 39 (V): CA 65.150 65.150 65.671 -0.520 RESID 39 (V): CB 32.160 32.160 30.629 1.531 RESID 39 (V): H 6.494 6.494 8.289 -1.795 RESID 40 (R): N 122.921 122.921 120.276 2.645 RESID 40 (R): HA 3.872 3.872 4.049 -0.177 RESID 40 (R): C 178.059 178.059 178.936 -0.877 RESID 40 (R): CA 59.570 59.570 59.411 0.159 RESID 40 (R): CB 30.520 30.520 29.947 0.573 RESID 40 (R): H 7.654 7.654 7.418 0.236 RESID 41 (V): N 117.659 117.659 120.003 -2.344 RESID 41 (V): HA 3.431 3.431 3.674 -0.243 RESID 41 (V): C 177.076 177.076 177.830 -0.754 RESID 41 (V): CA 66.240 66.240 66.576 -0.336 RESID 41 (V): CB 32.260 32.260 30.966 1.294 RESID 41 (V): H 8.429 8.429 7.553 0.876 RESID 42 (K): N 117.870 117.870 119.632 -1.762 RESID 42 (K): HA 3.880 3.880 4.117 -0.237 RESID 42 (K): C 177.181 177.181 178.722 -1.541 RESID 42 (K): CA 60.110 60.110 58.766 1.344 RESID 42 (K): CB 31.860 31.860 32.229 -0.369 RESID 42 (K): H 7.442 7.442 7.828 -0.386 RESID 43 (A): N 119.434 119.434 122.373 -2.939 RESID 43 (A): HA 4.117 4.117 4.128 -0.011 RESID 43 (A): C 180.745 180.745 180.016 0.729 RESID 43 (A): CA 55.110 55.110 55.205 -0.095 RESID 43 (A): CB 19.260 19.260 18.153 1.107 RESID 43 (A): H 8.244 8.244 7.774 0.470 RESID 44 (V): N 118.947 118.947 119.042 -0.095 RESID 44 (V): HA 3.450 3.450 3.697 -0.247 RESID 44 (V): C 176.874 176.874 177.405 -0.531 RESID 44 (V): CA 67.180 67.180 66.919 0.261 RESID 44 (V): CB 31.320 31.320 31.377 -0.057 RESID 44 (V): H 8.075 8.075 8.187 -0.112 RESID 45 (Y): N 119.902 119.902 121.484 -1.582 RESID 45 (Y): HA 3.785 3.785 3.920 -0.135 RESID 45 (Y): C 175.250 175.250 177.256 -2.006 RESID 45 (Y): CA 61.790 61.790 61.913 -0.123 RESID 45 (Y): CB 38.770 38.770 38.143 0.627 RESID 45 (Y): H 7.826 7.826 7.814 0.012 RESID 46 (L): N 118.684 118.684 118.254 0.430 RESID 46 (L): HA 3.413 3.413 3.511 -0.098 RESID 46 (L): C 179.938 179.938 178.847 1.091 RESID 46 (L): CA 57.750 57.750 57.610 0.140 RESID 46 (L): CB 41.470 41.470 41.554 -0.084 RESID 46 (L): H 8.688 8.688 8.002 0.686 RESID 47 (F): N 120.305 120.305 119.867 0.438 RESID 47 (F): HA 3.939 3.939 3.768 0.171 RESID 47 (F): C 176.242 176.242 177.030 -0.788 RESID 47 (F): CA 60.560 60.560 60.933 -0.373 RESID 47 (F): CB 38.440 38.440 38.624 -0.184 RESID 47 (F): H 7.775 7.775 7.792 -0.017 RESID 48 (L): N 119.959 119.959 118.473 1.486 RESID 48 (L): HA 3.183 3.183 3.035 0.148 RESID 48 (L): C 179.639 179.639 178.504 1.135 RESID 48 (L): CA 57.160 57.160 57.556 -0.396 RESID 48 (L): CB 41.200 41.200 41.185 0.015 RESID 48 (L): H 7.987 7.987 7.879 0.108 RESID 49 (V): N 121.927 121.927 119.114 2.813 RESID 49 (V): HA 3.696 3.696 3.689 0.007 RESID 49 (V): C 181.018 181.018 179.005 2.013 RESID 49 (V): CA 65.440 65.440 65.691 -0.251 RESID 49 (V): CB 31.500 31.500 31.369 0.132 RESID 49 (V): H 7.922 7.922 7.775 0.147 RESID 50 (D): N 124.825 124.825 121.786 3.039 RESID 50 (D): HA 4.190 4.190 4.342 -0.152 RESID 50 (D): C 177.577 177.577 176.876 0.701 RESID 50 (D): CA 57.440 57.440 56.494 0.946 RESID 50 (D): CB 40.250 40.250 41.017 -0.767 RESID 50 (D): H 7.788 7.788 7.768 0.020 RESID 51 (A): N 119.113 119.113 118.898 0.215 RESID 51 (A): HA 4.053 4.053 4.365 -0.312 RESID 51 (A): C 176.400 176.400 176.180 0.220 RESID 51 (A): CA 51.660 51.660 51.305 0.355 RESID 51 (A): CB 17.930 17.930 18.651 -0.721 RESID 51 (A): H 7.858 7.858 7.265 0.593 RESID 52 (K): N 113.679 113.679 115.003 -1.324 RESID 52 (K): HA 3.946 3.946 3.870 0.076 RESID 52 (K): C 176.225 176.225 176.831 -0.606 RESID 52 (K): CA 56.980 56.980 57.590 -0.610 RESID 52 (K): CB 28.130 28.130 29.391 -1.261 RESID 52 (K): H 7.770 7.770 7.443 0.327 RESID 53 (Q): N 114.999 114.999 115.704 -0.705 RESID 53 (Q): HA 4.097 4.097 4.289 -0.192 RESID 53 (Q): C 175.400 175.400 176.277 -0.877 RESID 53 (Q): CA 56.290 56.290 57.362 -1.072 RESID 53 (Q): CB 30.110 30.110 29.713 0.397 RESID 53 (Q): H 8.171 8.171 8.046 0.125 RESID 54 (I): N 111.878 111.878 111.066 0.812 RESID 54 (I): HA 4.236 4.236 4.583 -0.347 RESID 54 (I): C 173.609 173.609 174.270 -0.661 RESID 54 (I): CA 58.820 58.820 59.072 -0.252 RESID 54 (I): CB 42.140 42.140 40.952 1.188 RESID 54 (I): H 6.595 6.595 7.257 -0.662 RESID 55 (A): N 127.849 127.849 122.657 5.192 RESID 55 (A): HA 4.454 4.454 4.728 -0.274 RESID 55 (A): CA 49.690 49.690 49.812 -0.122 RESID 55 (A): CB 17.520 17.520 18.408 -0.888 RESID 55 (A): H 8.311 8.311 8.347 -0.036 RESID 56 (P): HA 4.403 4.403 4.517 -0.114 RESID 56 (P): C 178.244 178.244 176.512 1.732 RESID 56 (P): CA 62.480 62.480 62.634 -0.154 RESID 56 (P): CB 31.720 31.720 32.380 -0.661 RESID 57 (L): N 123.933 123.933 122.965 0.968 RESID 57 (L): HA 4.342 4.342 4.757 -0.415 RESID 57 (L): CA 53.100 53.100 52.620 0.480 RESID 57 (L): CB 41.890 41.890 41.525 0.365 RESID 57 (L): H 8.136 8.136 8.502 -0.366 RESID 58 (P): HA 4.433 4.433 4.509 -0.076 RESID 58 (P): C 177.146 177.146 176.674 0.472 RESID 58 (P): CA 62.420 62.420 62.416 0.004 RESID 58 (P): CB 32.150 32.150 32.662 -0.512 RESID 59 (D): N 121.433 121.433 120.899 0.534 RESID 59 (D): HA 4.229 4.229 4.371 -0.142 RESID 59 (D): CA 57.250 57.250 56.945 0.305 RESID 59 (D): CB 40.110 40.110 40.413 -0.303 RESID 59 (D): H 8.536 8.536 8.685 -0.149 RESID 60 (S): HA 4.202 4.202 4.333 -0.131 RESID 60 (S): C 175.189 175.189 174.636 0.553 RESID 60 (S): CA 59.140 59.140 60.493 -1.353 RESID 60 (S): CB 62.680 62.680 62.890 -0.210 RESID 61 (K): N 121.599 121.599 119.635 1.964 RESID 61 (K): HA 4.512 4.512 4.503 0.009 RESID 61 (K): C 174.153 174.153 175.403 -1.250 RESID 61 (K): CA 54.570 54.570 54.560 0.010 RESID 61 (K): CB 33.640 33.640 32.751 0.889 RESID 61 (K): H 7.872 7.872 7.466 0.406 RESID 62 (L): N 119.895 119.895 123.269 -3.374 RESID 62 (L): HA 4.195 4.195 4.364 -0.169 RESID 62 (L): C 175.233 175.233 175.446 -0.213 RESID 62 (L): CA 54.070 54.070 54.153 -0.083 RESID 62 (L): CB 40.470 40.470 40.061 0.409 RESID 62 (L): H 7.075 7.075 7.408 -0.333 RESID 63 (D): N 121.708 121.708 121.007 0.701 RESID 63 (D): HA 4.581 4.581 4.776 -0.195 RESID 63 (D): CA 52.240 52.240 52.921 -0.681 RESID 63 (D): CB 42.730 42.730 43.957 -1.227 RESID 63 (D): H 7.908 7.908 7.611 0.297 RESID 64 (G): C 175.347 175.347 175.581 -0.234 RESID 64 (G): CA 48.060 48.060 47.481 0.579 RESID 65 (A): N 122.874 122.874 123.541 -0.667 RESID 65 (A): HA 4.053 4.053 4.056 -0.003 RESID 65 (A): C 180.939 180.939 179.445 1.494 RESID 65 (A): CA 55.500 55.500 54.578 0.922 RESID 65 (A): CB 18.220 18.220 18.773 -0.553 RESID 65 (A): H 8.153 8.153 7.857 0.296 RESID 66 (N): N 118.152 118.152 117.023 1.129 RESID 66 (N): HA 4.462 4.462 4.489 -0.027 RESID 66 (N): C 178.595 178.595 177.395 1.200 RESID 66 (N): CA 56.670 56.670 56.442 0.228 RESID 66 (N): CB 39.540 39.540 38.657 0.883 RESID 66 (N): H 8.283 8.283 7.581 0.702 RESID 67 (I): N 121.247 121.247 121.218 0.029 RESID 67 (I): HA 3.124 3.124 3.517 -0.393 RESID 67 (I): C 177.612 177.612 177.627 -0.015 RESID 67 (I): CA 66.410 66.410 63.454 2.956 RESID 67 (I): CB 37.970 37.970 36.750 1.220 RESID 67 (I): H 8.275 8.275 8.410 -0.135 RESID 68 (K): N 118.049 118.049 118.992 -0.943 RESID 68 (K): HA 3.656 3.656 3.898 -0.242 RESID 68 (K): C 177.620 177.620 178.936 -1.316 RESID 68 (K): CA 61.490 61.490 60.027 1.463 RESID 68 (K): CB 32.330 32.330 32.151 0.179 RESID 68 (K): H 8.213 8.213 8.216 -0.003 RESID 69 (H): N 116.537 116.537 118.865 -2.328 RESID 69 (H): HA 4.323 4.323 4.514 -0.191 RESID 69 (H): C 176.751 176.751 177.725 -0.974 RESID 69 (H): CA 59.570 59.570 59.580 -0.010 RESID 69 (H): CB 29.700 29.700 29.893 -0.193 RESID 69 (H): H 7.647 7.647 7.722 -0.075 RESID 70 (R): N 116.723 116.723 119.005 -2.282 RESID 70 (R): HA 4.064 4.064 4.074 -0.010 RESID 70 (R): C 179.701 179.701 179.085 0.616 RESID 70 (R): CA 58.210 58.210 58.814 -0.604 RESID 70 (R): CB 29.360 29.360 29.713 -0.353 RESID 70 (R): H 7.866 7.866 7.830 0.036 RESID 71 (L): N 119.613 119.613 118.823 0.790 RESID 71 (L): HA 4.199 4.199 4.196 0.003 RESID 71 (L): C 178.226 178.226 178.889 -0.663 RESID 71 (L): CA 58.170 58.170 57.915 0.255 RESID 71 (L): CB 41.910 41.910 41.252 0.658 RESID 71 (L): H 8.388 8.388 8.066 0.322 RESID 72 (A): N 121.292 121.292 122.585 -1.293 RESID 72 (A): HA 3.918 3.918 4.079 -0.161 RESID 72 (A): C 179.113 179.113 179.749 -0.636 RESID 72 (A): CA 55.500 55.500 55.043 0.457 RESID 72 (A): CB 18.900 18.900 18.505 0.395 RESID 72 (A): H 8.411 8.411 8.136 0.275 RESID 73 (L): N 117.024 117.024 118.548 -1.524 RESID 73 (L): HA 3.918 3.918 4.225 -0.307 RESID 73 (L): C 179.710 179.710 179.171 0.539 RESID 73 (L): CA 57.870 57.870 58.541 -0.671 RESID 73 (L): CB 42.720 42.720 41.763 0.957 RESID 73 (L): H 8.106 8.106 7.890 0.216 RESID 74 (W): N 121.106 121.106 122.325 -1.219 RESID 74 (W): HA 4.360 4.360 4.268 0.092 RESID 74 (W): C 177.989 177.989 178.294 -0.305 RESID 74 (W): CA 60.570 60.570 61.710 -1.140 RESID 74 (W): CB 27.690 27.690 29.357 -1.667 RESID 74 (W): H 7.947 7.947 8.059 -0.112 RESID 75 (I): N 117.678 117.678 119.675 -1.997 RESID 75 (I): HA 3.415 3.415 3.120 0.295 RESID 75 (I): C 176.839 176.839 176.664 0.175 RESID 75 (I): CA 59.300 59.300 61.857 -2.557 RESID 75 (I): CB 37.250 37.250 37.771 -0.521 RESID 75 (I): H 7.945 7.945 8.170 -0.225 RESID 76 (H): N 122.324 122.324 120.187 2.137 RESID 76 (H): HA 3.737 3.737 4.210 -0.473 RESID 76 (H): C 178.042 178.042 176.617 1.425 RESID 76 (H): CA 61.490 61.490 58.711 2.779 RESID 76 (H): CB 31.860 31.860 30.214 1.646 RESID 76 (H): H 8.422 8.422 8.077 0.345 RESID 77 (A): N 118.024 118.024 120.965 -2.941 RESID 77 (A): HA 3.961 3.961 3.985 -0.024 RESID 77 (A): C 177.893 177.893 178.105 -0.212 RESID 77 (A): CA 53.810 53.810 54.107 -0.297 RESID 77 (A): CB 18.620 18.620 18.610 0.010 RESID 77 (A): H 7.552 7.552 7.535 0.017 RESID 78 (A): N 118.242 118.242 120.395 -2.153 RESID 78 (A): HA 4.107 4.107 3.968 0.139 RESID 78 (A): C 178.165 178.165 178.127 0.038 RESID 78 (A): CA 51.990 51.990 53.208 -1.218 RESID 78 (A): CB 19.180 19.180 18.625 0.555 RESID 78 (A): H 7.040 7.040 7.296 -0.256 RESID 79 (L): N 119.780 119.780 119.907 -0.127 RESID 79 (L): HA 4.254 4.254 4.430 -0.176 RESID 79 (L): CA 53.130 53.130 52.830 0.301 RESID 79 (L): CB 41.410 41.410 41.559 -0.150 RESID 79 (L): H 7.160 7.160 7.553 -0.393 RESID 80 (P): HA 4.413 4.413 4.191 0.222 RESID 80 (P): C 176.769 176.769 177.481 -0.712 RESID 80 (P): CA 62.450 62.450 65.339 -2.889 RESID 80 (P): CB 32.310 32.310 32.087 0.223 RESID 81 (D): N 119.094 119.094 114.774 4.320 RESID 81 (D): HA 4.162 4.162 4.711 -0.549 RESID 81 (D): CA 56.610 56.610 54.216 2.394 RESID 81 (D): CB 40.460 40.460 41.059 -0.599 RESID 81 (D): H 8.403 8.403 8.439 -0.036 RESID 83 (D): HA 4.584 4.584 4.616 -0.032 RESID 83 (D): CA 53.400 53.400 54.655 -1.255 RESID 83 (D): CB 38.730 38.730 41.518 -2.788 RESID 84 (P): HA 4.365 4.365 4.427 -0.062 RESID 84 (P): C 177.462 177.462 176.594 0.868 RESID 84 (P): CA 64.600 64.600 63.266 1.335 RESID 84 (P): CB 32.600 32.600 32.422 0.178 RESID 85 (L): N 118.299 118.299 116.470 1.829 RESID 85 (L): HA 4.320 4.320 3.989 0.331 RESID 85 (L): C 176.655 176.655 176.477 0.178 RESID 85 (L): CA 54.450 54.450 55.562 -1.112 RESID 85 (L): CB 41.730 41.730 40.254 1.476 RESID 85 (L): H 9.312 9.312 8.022 1.290 N HA C CA CB H RESID 4 (T): ----- 0.041 ----- -0.661 0.375 ----- RESID 5 (A): ----- -0.173 -1.122 -0.024 0.289 ----- RESID 6 (K): -0.564 -0.029 ----- 0.239 2.284 0.082 RESID 7 (L): 1.725 0.111 ----- 1.860 0.141 0.904 RESID 9 (N): ----- 0.404 -0.070 0.637 -0.754 ----- RESID 10 (E): -2.326 -0.170 -0.520 1.864 0.019 -1.042 RESID 11 (E): -1.052 -0.023 0.742 0.613 0.189 -0.088 RESID 12 (K): -0.196 -0.012 0.836 0.378 0.718 0.057 RESID 13 (L): 1.851 -0.036 -0.265 0.100 0.066 0.526 RESID 14 (V): 0.194 -0.207 -0.670 0.356 -0.047 0.555 RESID 15 (K): -1.401 -0.089 0.309 0.651 0.404 -0.446 RESID 16 (K): -0.014 -0.188 -0.272 0.117 -0.547 -0.178 RESID 17 (A): -0.030 -0.306 1.440 0.645 0.722 1.036 RESID 18 (L): -1.618 0.156 1.460 0.327 -0.332 0.639 RESID 19 (E): 2.008 0.020 -0.135 0.012 0.038 0.157 RESID 20 (I): 1.700 -0.125 0.420 -0.208 0.286 0.185 RESID 21 (G): 2.492 ----- -1.096 0.069 ----- 1.177 RESID 22 (G): -3.706 ----- 0.755 0.410 ----- 0.172 RESID 23 (K): 1.868 0.075 0.103 0.755 -0.021 -0.132 RESID 24 (M): 0.294 -0.111 0.093 0.280 1.202 0.028 RESID 25 (A): 0.115 0.132 1.084 0.639 -0.154 0.306 RESID 26 (K): 0.286 -0.012 1.426 -0.213 -0.326 0.221 RESID 27 (M): 1.737 -0.010 -0.775 0.245 -0.329 0.113 RESID 28 (Q): -0.134 0.062 -1.844 -1.204 -0.610 -0.579 RESID 29 (G): 1.916 ----- 1.088 0.681 ----- -0.144 RESID 30 (F): 1.512 -0.353 ----- 0.460 -2.137 0.256 RESID 31 (D): ----- -0.105 0.356 -0.829 0.706 ----- RESID 32 (L): -1.080 -0.110 ----- -0.949 -0.475 -0.322 RESID 34 (Q): ----- -0.370 -0.174 0.605 1.227 ----- RESID 35 (S): -6.309 -0.196 ----- -1.651 1.136 -0.311 RESID 36 (P): ----- 0.835 ----- -3.338 2.997 ----- RESID 38 (P): ----- -0.304 1.107 1.530 0.327 ----- RESID 39 (V): 1.411 -0.215 -0.452 -0.520 1.531 -1.795 RESID 40 (R): 2.645 -0.177 -0.877 0.159 0.573 0.236 RESID 41 (V): -2.344 -0.243 -0.754 -0.336 1.294 0.876 RESID 42 (K): -1.762 -0.237 -1.541 1.344 -0.369 -0.386 RESID 43 (A): -2.939 -0.011 0.729 -0.095 1.107 0.470 RESID 44 (V): -0.095 -0.247 -0.531 0.261 -0.057 -0.112 RESID 45 (Y): -1.582 -0.135 -2.006 -0.123 0.627 0.012 RESID 46 (L): 0.430 -0.098 1.091 0.140 -0.084 0.686 RESID 47 (F): 0.438 0.171 -0.788 -0.373 -0.184 -0.017 RESID 48 (L): 1.486 0.148 1.135 -0.396 0.015 0.108 RESID 49 (V): 2.813 0.007 2.013 -0.251 0.132 0.147 RESID 50 (D): 3.039 -0.152 0.701 0.946 -0.767 0.020 RESID 51 (A): 0.215 -0.312 0.220 0.355 -0.721 0.593 RESID 52 (K): -1.324 0.076 -0.606 -0.610 -1.261 0.327 RESID 53 (Q): -0.705 -0.192 -0.877 -1.072 0.397 0.125 RESID 54 (I): 0.812 -0.347 -0.661 -0.252 1.188 -0.662 RESID 55 (A): 5.192 -0.274 ----- -0.122 -0.888 -0.036 RESID 56 (P): ----- -0.114 1.732 -0.154 -0.661 ----- RESID 57 (L): 0.968 -0.415 ----- 0.480 0.365 -0.366 RESID 58 (P): ----- -0.076 0.472 0.004 -0.512 ----- RESID 59 (D): 0.534 -0.142 ----- 0.305 -0.303 -0.149 RESID 60 (S): ----- -0.131 0.553 -1.353 -0.210 ----- RESID 61 (K): 1.964 0.009 -1.250 0.010 0.889 0.406 RESID 62 (L): -3.374 -0.169 -0.213 -0.083 0.409 -0.333 RESID 63 (D): 0.701 -0.195 ----- -0.681 -1.227 0.297 RESID 64 (G): ----- ----- -0.234 0.579 ----- ----- RESID 65 (A): -0.667 -0.003 1.494 0.922 -0.553 0.296 RESID 66 (N): 1.129 -0.027 1.200 0.228 0.883 0.702 RESID 67 (I): 0.029 -0.393 -0.015 2.956 1.220 -0.135 RESID 68 (K): -0.943 -0.242 -1.316 1.463 0.179 -0.003 RESID 69 (H): -2.328 -0.191 -0.974 -0.010 -0.193 -0.075 RESID 70 (R): -2.282 -0.010 0.616 -0.604 -0.353 0.036 RESID 71 (L): 0.790 0.003 -0.663 0.255 0.658 0.322 RESID 72 (A): -1.293 -0.161 -0.636 0.457 0.395 0.275 RESID 73 (L): -1.524 -0.307 0.539 -0.671 0.957 0.216 RESID 74 (W): -1.219 0.092 -0.305 -1.140 -1.667 -0.112 RESID 75 (I): -1.997 0.295 0.175 -2.557 -0.521 -0.225 RESID 76 (H): 2.137 -0.473 1.425 2.779 1.646 0.345 RESID 77 (A): -2.941 -0.024 -0.212 -0.297 0.010 0.017 RESID 78 (A): -2.153 0.139 0.038 -1.218 0.555 -0.256 RESID 79 (L): -0.127 -0.176 ----- 0.301 -0.150 -0.393 RESID 80 (P): ----- 0.222 -0.712 -2.889 0.223 ----- RESID 81 (D): 4.320 -0.549 ----- 2.394 -0.599 -0.036 RESID 83 (D): ----- -0.032 ----- -1.255 -2.788 ----- RESID 84 (P): ----- -0.062 0.868 1.335 0.178 ----- RESID 85 (L): 1.829 0.331 0.178 -1.112 1.476 1.290 DATA CS_STAT_INFO N RMS: 2.004 ppm Count: 64 Average Difference: -0.009 +/- 2.019 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 83 Average Difference: 0.069 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 64 Average Difference: -0.060 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 79 Average Difference: -0.073 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 75 Average Difference: -0.148 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 64 Average Difference: -0.092 +/- 0.491 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.445 -0.138 RESID 3 (K): CA 56.870 56.870 55.002 1.868 RESID 3 (K): CB 32.870 32.870 31.543 1.327 RESID 4 (T): HA 4.217 4.217 4.296 -0.079 RESID 4 (T): CA 61.800 61.800 61.588 0.212 RESID 4 (T): CB 70.020 70.020 70.300 -0.280 RESID 5 (A): HA 4.205 4.205 4.593 -0.388 RESID 5 (A): C 177.085 177.085 178.099 -1.014 RESID 5 (A): CA 52.940 52.940 52.197 0.743 RESID 5 (A): CB 19.350 19.350 18.936 0.414 RESID 6 (K): N 120.316 120.316 121.649 -1.333 RESID 6 (K): HA 4.243 4.243 4.318 -0.075 RESID 6 (K): CA 56.140 56.140 55.309 0.831 RESID 6 (K): CB 33.290 33.290 30.980 2.311 RESID 6 (K): H 8.035 8.035 7.878 0.157 RESID 7 (L): N 124.900 124.900 125.217 -0.317 RESID 7 (L): HA 4.253 4.253 3.876 0.377 RESID 7 (L): CA 54.870 54.870 53.676 1.194 RESID 7 (L): CB 42.380 42.380 41.084 1.296 RESID 7 (L): H 8.782 8.782 7.675 1.107 RESID 9 (N): HA 4.706 4.706 4.339 0.367 RESID 9 (N): C 175.856 175.856 175.782 0.074 RESID 9 (N): CA 53.800 53.800 53.419 0.381 RESID 9 (N): CB 38.010 38.010 38.845 -0.835 RESID 10 (E): N 119.396 119.396 124.197 -4.801 RESID 10 (E): HA 3.655 3.655 3.843 -0.188 RESID 10 (E): C 177.454 177.454 177.583 -0.129 RESID 10 (E): CA 61.660 61.660 59.670 1.990 RESID 10 (E): CB 29.900 29.900 29.771 0.129 RESID 10 (E): H 7.922 7.922 8.991 -1.069 RESID 11 (E): N 117.048 117.048 118.050 -1.002 RESID 11 (E): HA 3.991 3.991 3.983 0.008 RESID 11 (E): C 179.727 179.727 179.039 0.688 RESID 11 (E): CA 60.120 60.120 59.620 0.500 RESID 11 (E): CB 29.020 29.020 29.209 -0.189 RESID 11 (E): H 8.725 8.725 8.752 -0.027 RESID 12 (K): N 118.908 118.908 118.039 0.869 RESID 12 (K): HA 4.014 4.014 4.029 -0.015 RESID 12 (K): C 179.947 179.947 178.905 1.042 RESID 12 (K): CA 59.570 59.570 59.367 0.203 RESID 12 (K): CB 32.960 32.960 32.315 0.645 RESID 12 (K): H 7.659 7.659 7.585 0.074 RESID 13 (L): N 121.257 121.257 119.455 1.802 RESID 13 (L): HA 4.019 4.019 4.132 -0.113 RESID 13 (L): C 178.691 178.691 178.878 -0.187 RESID 13 (L): CA 58.040 58.040 57.879 0.161 RESID 13 (L): CB 41.460 41.460 41.550 -0.090 RESID 13 (L): H 8.094 8.094 7.493 0.601 RESID 14 (V): N 120.164 120.164 120.796 -0.632 RESID 14 (V): HA 3.388 3.388 3.616 -0.228 RESID 14 (V): C 177.550 177.550 178.302 -0.752 RESID 14 (V): CA 67.610 67.610 67.186 0.424 RESID 14 (V): CB 31.250 31.250 31.357 -0.107 RESID 14 (V): H 8.730 8.730 8.359 0.371 RESID 15 (K): N 117.870 117.870 119.083 -1.213 RESID 15 (K): HA 3.882 3.882 3.883 -0.001 RESID 15 (K): C 179.385 179.385 178.929 0.456 RESID 15 (K): CA 60.530 60.530 60.144 0.386 RESID 15 (K): CB 32.570 32.570 32.167 0.403 RESID 15 (K): H 7.573 7.573 8.129 -0.556 RESID 16 (K): N 119.844 119.844 119.586 0.258 RESID 16 (K): HA 4.219 4.219 4.406 -0.187 RESID 16 (K): C 178.033 178.033 178.442 -0.409 RESID 16 (K): CA 58.240 58.240 58.229 0.011 RESID 16 (K): CB 31.580 31.580 32.118 -0.538 RESID 16 (K): H 7.686 7.686 7.849 -0.163 RESID 17 (A): N 122.170 122.170 121.991 0.179 RESID 17 (A): HA 4.217 4.217 4.594 -0.377 RESID 17 (A): C 180.658 180.658 179.785 0.873 RESID 17 (A): CA 55.640 55.640 54.908 0.732 RESID 17 (A): CB 19.320 19.320 18.637 0.683 RESID 17 (A): H 8.899 8.899 7.938 0.961 RESID 18 (L): N 116.351 116.351 119.073 -2.722 RESID 18 (L): HA 4.084 4.084 3.959 0.125 RESID 18 (L): C 180.429 180.429 178.818 1.611 RESID 18 (L): CA 57.930 57.930 57.728 0.202 RESID 18 (L): CB 41.210 41.210 41.486 -0.276 RESID 18 (L): H 8.572 8.572 8.080 0.492 RESID 19 (E): N 121.497 121.497 119.615 1.882 RESID 19 (E): HA 4.068 4.068 4.057 0.011 RESID 19 (E): C 179.411 179.411 179.571 -0.160 RESID 19 (E): CA 59.500 59.500 59.556 -0.056 RESID 19 (E): CB 29.740 29.740 29.714 0.026 RESID 19 (E): H 7.889 7.889 7.884 0.005 RESID 20 (I): N 120.536 120.536 118.617 1.919 RESID 20 (I): HA 3.859 3.859 4.060 -0.201 RESID 20 (I): C 179.227 179.227 178.883 0.344 RESID 20 (I): CA 63.780 63.780 63.619 0.161 RESID 20 (I): CB 37.140 37.140 36.948 0.192 RESID 20 (I): H 8.805 8.805 8.388 0.417 RESID 21 (G): N 109.481 109.481 107.302 2.179 RESID 21 (G): C 175.075 175.075 176.128 -1.053 RESID 21 (G): CA 47.470 47.470 47.474 -0.004 RESID 21 (G): H 9.513 9.513 8.468 1.045 RESID 22 (G): N 106.770 106.770 110.128 -3.358 RESID 22 (G): C 176.462 176.462 175.739 0.723 RESID 22 (G): CA 47.070 47.070 46.483 0.587 RESID 22 (G): H 7.967 7.967 7.804 0.163 RESID 23 (K): N 123.825 123.825 122.115 1.710 RESID 23 (K): HA 4.082 4.082 4.097 -0.015 RESID 23 (K): C 178.928 178.928 178.735 0.193 RESID 23 (K): CA 59.680 59.680 58.928 0.752 RESID 23 (K): CB 32.070 32.070 32.153 -0.083 RESID 23 (K): H 7.718 7.718 8.053 -0.335 RESID 24 (M): N 120.113 120.113 119.663 0.450 RESID 24 (M): HA 4.030 4.030 4.196 -0.166 RESID 24 (M): C 178.340 178.340 178.180 0.160 RESID 24 (M): CA 59.510 59.510 59.091 0.419 RESID 24 (M): CB 33.840 33.840 32.637 1.203 RESID 24 (M): H 8.337 8.337 8.075 0.262 RESID 25 (A): N 120.985 120.985 121.098 -0.113 RESID 25 (A): HA 3.186 3.186 3.174 0.012 RESID 25 (A): C 179.885 179.885 179.341 0.544 RESID 25 (A): CA 55.440 55.440 54.644 0.796 RESID 25 (A): CB 16.990 16.990 17.254 -0.264 RESID 25 (A): H 7.698 7.698 7.425 0.273 RESID 26 (K): N 119.895 119.895 119.108 0.787 RESID 26 (K): HA 4.148 4.148 3.947 0.201 RESID 26 (K): C 181.263 181.263 179.411 1.852 RESID 26 (K): CA 58.890 58.890 59.280 -0.390 RESID 26 (K): CB 32.060 32.060 32.283 -0.223 RESID 26 (K): H 7.826 7.826 7.640 0.186 RESID 27 (M): N 119.293 119.293 117.392 1.901 RESID 27 (M): HA 4.203 4.203 4.197 0.006 RESID 27 (M): C 177.708 177.708 178.460 -0.752 RESID 27 (M): CA 58.470 58.470 58.150 0.320 RESID 27 (M): CB 32.330 32.330 32.690 -0.359 RESID 27 (M): H 8.154 8.154 7.927 0.227 RESID 28 (Q): N 116.076 116.076 115.916 0.160 RESID 28 (Q): HA 4.390 4.390 4.300 0.090 RESID 28 (Q): C 175.364 175.364 177.059 -1.695 RESID 28 (Q): CA 55.610 55.610 56.641 -1.031 RESID 28 (Q): CB 29.260 29.260 29.781 -0.521 RESID 28 (Q): H 7.419 7.419 8.022 -0.603 RESID 29 (G): N 106.674 106.674 106.609 0.065 RESID 29 (G): C 174.021 174.021 173.232 0.789 RESID 29 (G): CA 45.490 45.490 44.568 0.922 RESID 29 (G): H 7.737 7.737 7.771 -0.034 RESID 30 (F): N 120.626 120.626 120.144 0.482 RESID 30 (F): HA 4.555 4.555 4.627 -0.072 RESID 30 (F): CA 57.080 57.080 56.167 0.913 RESID 30 (F): CB 39.900 39.900 40.472 -0.572 RESID 30 (F): H 8.084 8.084 7.507 0.577 RESID 31 (D): HA 4.640 4.640 4.462 0.178 RESID 31 (D): C 174.873 174.873 175.757 -0.884 RESID 31 (D): CA 53.150 53.150 54.157 -1.007 RESID 31 (D): CB 41.020 41.020 39.649 1.371 RESID 32 (L): N 123.295 123.295 124.573 -1.278 RESID 32 (L): HA 4.532 4.532 4.447 0.085 RESID 32 (L): CA 52.330 52.330 53.207 -0.877 RESID 32 (L): CB 40.880 40.880 41.386 -0.506 RESID 32 (L): H 8.122 8.122 7.653 0.469 RESID 34 (Q): HA 4.089 4.089 4.291 -0.202 RESID 34 (Q): C 175.224 175.224 176.798 -1.574 RESID 34 (Q): CA 55.610 55.610 57.956 -2.346 RESID 34 (Q): CB 30.150 30.150 29.590 0.559 RESID 35 (S): N 111.628 111.628 117.793 -6.165 RESID 35 (S): HA 4.291 4.291 4.347 -0.056 RESID 35 (S): CA 56.170 56.170 61.593 -5.423 RESID 35 (S): CB 63.830 63.830 60.904 2.926 RESID 35 (S): H 7.546 7.546 8.439 -0.893 RESID 36 (P): HA 4.937 4.937 4.433 0.504 RESID 36 (P): CA 62.600 62.600 63.991 -1.391 RESID 36 (P): CB 35.120 35.120 32.252 2.868 RESID 38 (P): HA 4.243 4.243 4.330 -0.087 RESID 38 (P): C 179.736 179.736 178.061 1.675 RESID 38 (P): CA 66.740 66.740 65.716 1.024 RESID 38 (P): CB 31.440 31.440 31.188 0.252 RESID 39 (V): N 117.011 117.011 115.178 1.833 RESID 39 (V): HA 3.641 3.641 3.846 -0.205 RESID 39 (V): C 177.498 177.498 177.623 -0.125 RESID 39 (V): CA 65.150 65.150 64.877 0.273 RESID 39 (V): CB 32.160 32.160 31.216 0.944 RESID 39 (V): H 6.494 6.494 7.893 -1.399 RESID 40 (R): N 122.921 122.921 120.242 2.679 RESID 40 (R): HA 3.872 3.872 4.059 -0.187 RESID 40 (R): C 178.059 178.059 178.755 -0.696 RESID 40 (R): CA 59.570 59.570 59.588 -0.018 RESID 40 (R): CB 30.520 30.520 29.882 0.638 RESID 40 (R): H 7.654 7.654 7.663 -0.009 RESID 41 (V): N 117.659 117.659 119.890 -2.231 RESID 41 (V): HA 3.431 3.431 3.637 -0.206 RESID 41 (V): C 177.076 177.076 177.833 -0.757 RESID 41 (V): CA 66.240 66.240 66.898 -0.658 RESID 41 (V): CB 32.260 32.260 31.434 0.826 RESID 41 (V): H 8.429 8.429 7.584 0.845 RESID 42 (K): N 117.870 117.870 119.326 -1.456 RESID 42 (K): HA 3.880 3.880 4.090 -0.210 RESID 42 (K): C 177.181 177.181 178.703 -1.522 RESID 42 (K): CA 60.110 60.110 58.884 1.226 RESID 42 (K): CB 31.860 31.860 32.186 -0.326 RESID 42 (K): H 7.442 7.442 7.428 0.014 RESID 43 (A): N 119.434 119.434 122.180 -2.746 RESID 43 (A): HA 4.117 4.117 4.145 -0.028 RESID 43 (A): C 180.745 180.745 179.994 0.751 RESID 43 (A): CA 55.110 55.110 55.173 -0.063 RESID 43 (A): CB 19.260 19.260 18.188 1.072 RESID 43 (A): H 8.244 8.244 7.846 0.398 RESID 44 (V): N 118.947 118.947 119.423 -0.476 RESID 44 (V): HA 3.450 3.450 3.681 -0.231 RESID 44 (V): C 176.874 176.874 177.449 -0.575 RESID 44 (V): CA 67.180 67.180 67.108 0.072 RESID 44 (V): CB 31.320 31.320 31.379 -0.059 RESID 44 (V): H 8.075 8.075 8.172 -0.097 RESID 45 (Y): N 119.902 119.902 121.061 -1.159 RESID 45 (Y): HA 3.785 3.785 3.932 -0.147 RESID 45 (Y): C 175.250 175.250 177.337 -2.087 RESID 45 (Y): CA 61.790 61.790 61.788 0.002 RESID 45 (Y): CB 38.770 38.770 38.120 0.650 RESID 45 (Y): H 7.826 7.826 7.797 0.029 RESID 46 (L): N 118.684 118.684 118.427 0.257 RESID 46 (L): HA 3.413 3.413 3.466 -0.053 RESID 46 (L): C 179.938 179.938 178.982 0.956 RESID 46 (L): CA 57.750 57.750 57.542 0.207 RESID 46 (L): CB 41.470 41.470 41.500 -0.030 RESID 46 (L): H 8.688 8.688 7.811 0.877 RESID 47 (F): N 120.305 120.305 119.729 0.576 RESID 47 (F): HA 3.939 3.939 3.819 0.120 RESID 47 (F): C 176.242 176.242 177.146 -0.904 RESID 47 (F): CA 60.560 60.560 61.156 -0.596 RESID 47 (F): CB 38.440 38.440 38.765 -0.325 RESID 47 (F): H 7.775 7.775 7.816 -0.041 RESID 48 (L): N 119.959 119.959 118.567 1.392 RESID 48 (L): HA 3.183 3.183 3.075 0.108 RESID 48 (L): C 179.639 179.639 178.552 1.087 RESID 48 (L): CA 57.160 57.160 57.328 -0.168 RESID 48 (L): CB 41.200 41.200 41.098 0.102 RESID 48 (L): H 7.987 7.987 7.947 0.040 RESID 49 (V): N 121.927 121.927 120.271 1.656 RESID 49 (V): HA 3.696 3.696 3.778 -0.082 RESID 49 (V): C 181.018 181.018 178.315 2.703 RESID 49 (V): CA 65.440 65.440 65.779 -0.339 RESID 49 (V): CB 31.500 31.500 31.442 0.058 RESID 49 (V): H 7.922 7.922 7.592 0.330 RESID 50 (D): N 124.825 124.825 119.835 4.990 RESID 50 (D): HA 4.190 4.190 4.300 -0.110 RESID 50 (D): C 177.577 177.577 177.282 0.295 RESID 50 (D): CA 57.440 57.440 56.966 0.474 RESID 50 (D): CB 40.250 40.250 40.715 -0.465 RESID 50 (D): H 7.788 7.788 7.604 0.184 RESID 51 (A): N 119.113 119.113 119.325 -0.212 RESID 51 (A): HA 4.053 4.053 4.087 -0.034 RESID 51 (A): C 176.400 176.400 176.388 0.012 RESID 51 (A): CA 51.660 51.660 51.791 -0.131 RESID 51 (A): CB 17.930 17.930 18.750 -0.820 RESID 51 (A): H 7.858 7.858 7.310 0.548 RESID 52 (K): N 113.679 113.679 114.869 -1.190 RESID 52 (K): HA 3.946 3.946 3.946 0.000 RESID 52 (K): C 176.225 176.225 176.857 -0.632 RESID 52 (K): CA 56.980 56.980 57.270 -0.290 RESID 52 (K): CB 28.130 28.130 28.930 -0.800 RESID 52 (K): H 7.770 7.770 7.358 0.412 RESID 53 (Q): N 114.999 114.999 115.779 -0.780 RESID 53 (Q): HA 4.097 4.097 4.268 -0.171 RESID 53 (Q): C 175.400 175.400 176.245 -0.845 RESID 53 (Q): CA 56.290 56.290 57.499 -1.209 RESID 53 (Q): CB 30.110 30.110 29.650 0.460 RESID 53 (Q): H 8.171 8.171 8.020 0.151 RESID 54 (I): N 111.878 111.878 111.259 0.619 RESID 54 (I): HA 4.236 4.236 4.577 -0.341 RESID 54 (I): C 173.609 173.609 174.207 -0.598 RESID 54 (I): CA 58.820 58.820 59.003 -0.183 RESID 54 (I): CB 42.140 42.140 41.184 0.956 RESID 54 (I): H 6.595 6.595 7.250 -0.655 RESID 55 (A): N 127.849 127.849 123.970 3.879 RESID 55 (A): HA 4.454 4.454 4.569 -0.115 RESID 55 (A): CA 49.690 49.690 50.476 -0.786 RESID 55 (A): CB 17.520 17.520 18.012 -0.492 RESID 55 (A): H 8.311 8.311 8.488 -0.177 RESID 56 (P): HA 4.403 4.403 4.522 -0.119 RESID 56 (P): C 178.244 178.244 176.043 2.201 RESID 56 (P): CA 62.480 62.480 62.461 0.019 RESID 56 (P): CB 31.720 31.720 32.869 -1.149 RESID 57 (L): N 123.933 123.933 120.577 3.356 RESID 57 (L): HA 4.342 4.342 4.799 -0.457 RESID 57 (L): CA 53.100 53.100 52.655 0.445 RESID 57 (L): CB 41.890 41.890 41.854 0.036 RESID 57 (L): H 8.136 8.136 8.620 -0.484 RESID 58 (P): HA 4.433 4.433 4.525 -0.092 RESID 58 (P): C 177.146 177.146 176.881 0.265 RESID 58 (P): CA 62.420 62.420 62.169 0.251 RESID 58 (P): CB 32.150 32.150 32.762 -0.612 RESID 59 (D): N 121.433 121.433 119.368 2.065 RESID 59 (D): HA 4.229 4.229 4.344 -0.115 RESID 59 (D): CA 57.250 57.250 57.010 0.241 RESID 59 (D): CB 40.110 40.110 40.676 -0.566 RESID 59 (D): H 8.536 8.536 8.647 -0.111 RESID 60 (S): HA 4.202 4.202 4.294 -0.092 RESID 60 (S): C 175.189 175.189 175.086 0.103 RESID 60 (S): CA 59.140 59.140 60.375 -1.235 RESID 60 (S): CB 62.680 62.680 62.734 -0.055 RESID 61 (K): N 121.599 121.599 119.037 2.562 RESID 61 (K): HA 4.512 4.512 4.481 0.031 RESID 61 (K): C 174.153 174.153 175.161 -1.008 RESID 61 (K): CA 54.570 54.570 54.420 0.150 RESID 61 (K): CB 33.640 33.640 32.971 0.669 RESID 61 (K): H 7.872 7.872 7.528 0.344 RESID 62 (L): N 119.895 119.895 123.284 -3.389 RESID 62 (L): HA 4.195 4.195 4.277 -0.082 RESID 62 (L): C 175.233 175.233 175.823 -0.590 RESID 62 (L): CA 54.070 54.070 54.514 -0.444 RESID 62 (L): CB 40.470 40.470 39.908 0.562 RESID 62 (L): H 7.075 7.075 7.227 -0.152 RESID 63 (D): N 121.708 121.708 124.792 -3.084 RESID 63 (D): HA 4.581 4.581 4.814 -0.233 RESID 63 (D): CA 52.240 52.240 52.901 -0.661 RESID 63 (D): CB 42.730 42.730 44.367 -1.637 RESID 63 (D): H 7.908 7.908 7.726 0.182 RESID 64 (G): C 175.347 175.347 175.482 -0.135 RESID 64 (G): CA 48.060 48.060 47.369 0.691 RESID 65 (A): N 122.874 122.874 123.655 -0.781 RESID 65 (A): HA 4.053 4.053 3.993 0.060 RESID 65 (A): C 180.939 180.939 179.269 1.670 RESID 65 (A): CA 55.500 55.500 54.659 0.841 RESID 65 (A): CB 18.220 18.220 18.769 -0.549 RESID 65 (A): H 8.153 8.153 7.843 0.310 RESID 66 (N): N 118.152 118.152 117.236 0.916 RESID 66 (N): HA 4.462 4.462 4.460 0.002 RESID 66 (N): C 178.595 178.595 177.545 1.050 RESID 66 (N): CA 56.670 56.670 56.549 0.121 RESID 66 (N): CB 39.540 39.540 38.542 0.998 RESID 66 (N): H 8.283 8.283 7.647 0.636 RESID 67 (I): N 121.247 121.247 120.683 0.564 RESID 67 (I): HA 3.124 3.124 3.459 -0.335 RESID 67 (I): C 177.612 177.612 177.626 -0.014 RESID 67 (I): CA 66.410 66.410 63.633 2.777 RESID 67 (I): CB 37.970 37.970 36.471 1.500 RESID 67 (I): H 8.275 8.275 8.379 -0.104 RESID 68 (K): N 118.049 118.049 119.041 -0.992 RESID 68 (K): HA 3.656 3.656 3.937 -0.281 RESID 68 (K): C 177.620 177.620 179.218 -1.598 RESID 68 (K): CA 61.490 61.490 59.903 1.587 RESID 68 (K): CB 32.330 32.330 32.138 0.192 RESID 68 (K): H 8.213 8.213 7.892 0.321 RESID 69 (H): N 116.537 116.537 118.549 -2.012 RESID 69 (H): HA 4.323 4.323 4.490 -0.167 RESID 69 (H): C 176.751 176.751 177.640 -0.889 RESID 69 (H): CA 59.570 59.570 59.241 0.329 RESID 69 (H): CB 29.700 29.700 29.872 -0.172 RESID 69 (H): H 7.647 7.647 7.871 -0.224 RESID 70 (R): N 116.723 116.723 119.155 -2.432 RESID 70 (R): HA 4.064 4.064 4.084 -0.020 RESID 70 (R): C 179.701 179.701 178.992 0.709 RESID 70 (R): CA 58.210 58.210 58.460 -0.250 RESID 70 (R): CB 29.360 29.360 29.587 -0.227 RESID 70 (R): H 7.866 7.866 7.926 -0.060 RESID 71 (L): N 119.613 119.613 119.514 0.099 RESID 71 (L): HA 4.199 4.199 4.229 -0.030 RESID 71 (L): C 178.226 178.226 178.864 -0.638 RESID 71 (L): CA 58.170 58.170 57.951 0.219 RESID 71 (L): CB 41.910 41.910 41.218 0.692 RESID 71 (L): H 8.388 8.388 8.120 0.268 RESID 72 (A): N 121.292 121.292 122.505 -1.213 RESID 72 (A): HA 3.918 3.918 4.071 -0.153 RESID 72 (A): C 179.113 179.113 179.843 -0.730 RESID 72 (A): CA 55.500 55.500 55.146 0.354 RESID 72 (A): CB 18.900 18.900 18.476 0.424 RESID 72 (A): H 8.411 8.411 8.081 0.330 RESID 73 (L): N 117.024 117.024 117.813 -0.789 RESID 73 (L): HA 3.918 3.918 4.134 -0.216 RESID 73 (L): C 179.710 179.710 179.402 0.308 RESID 73 (L): CA 57.870 57.870 57.022 0.848 RESID 73 (L): CB 42.720 42.720 41.722 0.998 RESID 73 (L): H 8.106 8.106 7.744 0.362 RESID 74 (W): N 121.106 121.106 122.521 -1.415 RESID 74 (W): HA 4.360 4.360 4.301 0.059 RESID 74 (W): C 177.989 177.989 178.279 -0.290 RESID 74 (W): CA 60.570 60.570 61.407 -0.838 RESID 74 (W): CB 27.690 27.690 29.277 -1.587 RESID 74 (W): H 7.947 7.947 8.135 -0.188 RESID 75 (I): N 117.678 117.678 119.037 -1.359 RESID 75 (I): HA 3.415 3.415 2.951 0.464 RESID 75 (I): C 176.839 176.839 177.314 -0.475 RESID 75 (I): CA 59.300 59.300 62.726 -3.426 RESID 75 (I): CB 37.250 37.250 37.568 -0.318 RESID 75 (I): H 7.945 7.945 7.980 -0.035 RESID 76 (H): N 122.324 122.324 119.904 2.420 RESID 76 (H): HA 3.737 3.737 4.015 -0.278 RESID 76 (H): C 178.042 178.042 176.821 1.221 RESID 76 (H): CA 61.490 61.490 59.446 2.044 RESID 76 (H): CB 31.860 31.860 30.309 1.550 RESID 76 (H): H 8.422 8.422 7.984 0.438 RESID 77 (A): N 118.024 118.024 118.955 -0.931 RESID 77 (A): HA 3.961 3.961 4.292 -0.331 RESID 77 (A): C 177.893 177.893 178.855 -0.962 RESID 77 (A): CA 53.810 53.810 53.694 0.116 RESID 77 (A): CB 18.620 18.620 18.724 -0.104 RESID 77 (A): H 7.552 7.552 7.529 0.023 RESID 78 (A): N 118.242 118.242 120.964 -2.722 RESID 78 (A): HA 4.107 4.107 4.071 0.036 RESID 78 (A): C 178.165 178.165 177.499 0.666 RESID 78 (A): CA 51.990 51.990 52.354 -0.364 RESID 78 (A): CB 19.180 19.180 18.598 0.582 RESID 78 (A): H 7.040 7.040 7.449 -0.409 RESID 79 (L): N 119.780 119.780 120.723 -0.943 RESID 79 (L): HA 4.254 4.254 4.382 -0.128 RESID 79 (L): CA 53.130 53.130 52.931 0.200 RESID 79 (L): CB 41.410 41.410 41.582 -0.172 RESID 79 (L): H 7.160 7.160 7.584 -0.424 RESID 80 (P): HA 4.413 4.413 4.271 0.142 RESID 80 (P): C 176.769 176.769 177.476 -0.707 RESID 80 (P): CA 62.450 62.450 65.179 -2.729 RESID 80 (P): CB 32.310 32.310 32.039 0.271 RESID 81 (D): N 119.094 119.094 114.271 4.823 RESID 81 (D): HA 4.162 4.162 4.783 -0.621 RESID 81 (D): CA 56.610 56.610 53.232 3.378 RESID 81 (D): CB 40.460 40.460 41.803 -1.343 RESID 81 (D): H 8.403 8.403 8.016 0.387 RESID 83 (D): HA 4.584 4.584 4.678 -0.094 RESID 83 (D): CA 53.400 53.400 53.934 -0.534 RESID 83 (D): CB 38.730 38.730 41.102 -2.372 RESID 84 (P): HA 4.365 4.365 4.324 0.041 RESID 84 (P): C 177.462 177.462 176.310 1.152 RESID 84 (P): CA 64.600 64.600 63.667 0.933 RESID 84 (P): CB 32.600 32.600 32.296 0.304 RESID 85 (L): N 118.299 118.299 114.949 3.350 RESID 85 (L): HA 4.320 4.320 3.981 0.339 RESID 85 (L): C 176.655 176.655 175.261 1.394 RESID 85 (L): CA 54.450 54.450 55.319 -0.869 RESID 85 (L): CB 41.730 41.730 39.989 1.741 RESID 85 (L): H 9.312 9.312 7.818 1.494 N HA C CA CB H RESID 4 (T): ----- -0.079 ----- 0.212 -0.280 ----- RESID 5 (A): ----- -0.388 -1.014 0.743 0.414 ----- RESID 6 (K): -1.333 -0.075 ----- 0.831 2.311 0.157 RESID 7 (L): -0.317 0.377 ----- 1.194 1.296 1.107 RESID 9 (N): ----- 0.367 0.074 0.381 -0.835 ----- RESID 10 (E): -4.801 -0.188 -0.129 1.990 0.129 -1.069 RESID 11 (E): -1.002 0.008 0.688 0.500 -0.189 -0.027 RESID 12 (K): 0.869 -0.015 1.042 0.203 0.645 0.074 RESID 13 (L): 1.802 -0.113 -0.187 0.161 -0.090 0.601 RESID 14 (V): -0.632 -0.228 -0.752 0.424 -0.107 0.371 RESID 15 (K): -1.213 -0.001 0.456 0.386 0.403 -0.556 RESID 16 (K): 0.258 -0.187 -0.409 0.011 -0.538 -0.163 RESID 17 (A): 0.179 -0.377 0.873 0.732 0.683 0.961 RESID 18 (L): -2.722 0.125 1.611 0.202 -0.276 0.492 RESID 19 (E): 1.882 0.011 -0.160 -0.056 0.026 0.005 RESID 20 (I): 1.919 -0.201 0.344 0.161 0.192 0.417 RESID 21 (G): 2.179 ----- -1.053 -0.004 ----- 1.045 RESID 22 (G): -3.358 ----- 0.723 0.587 ----- 0.163 RESID 23 (K): 1.710 -0.015 0.193 0.752 -0.083 -0.335 RESID 24 (M): 0.450 -0.166 0.160 0.419 1.203 0.262 RESID 25 (A): -0.113 0.012 0.544 0.796 -0.264 0.273 RESID 26 (K): 0.787 0.201 1.852 -0.390 -0.223 0.186 RESID 27 (M): 1.901 0.006 -0.752 0.320 -0.359 0.227 RESID 28 (Q): 0.160 0.090 -1.695 -1.031 -0.521 -0.603 RESID 29 (G): 0.065 ----- 0.789 0.922 ----- -0.034 RESID 30 (F): 0.482 -0.072 ----- 0.913 -0.572 0.577 RESID 31 (D): ----- 0.178 -0.884 -1.007 1.371 ----- RESID 32 (L): -1.278 0.085 ----- -0.877 -0.506 0.469 RESID 34 (Q): ----- -0.202 -1.574 -2.346 0.559 ----- RESID 35 (S): -6.165 -0.056 ----- -5.423 2.926 -0.893 RESID 36 (P): ----- 0.504 ----- -1.391 2.868 ----- RESID 38 (P): ----- -0.087 1.675 1.024 0.252 ----- RESID 39 (V): 1.833 -0.205 -0.125 0.273 0.944 -1.399 RESID 40 (R): 2.679 -0.187 -0.696 -0.018 0.638 -0.009 RESID 41 (V): -2.231 -0.206 -0.757 -0.658 0.826 0.845 RESID 42 (K): -1.456 -0.210 -1.522 1.226 -0.326 0.014 RESID 43 (A): -2.746 -0.028 0.751 -0.063 1.072 0.398 RESID 44 (V): -0.476 -0.231 -0.575 0.072 -0.059 -0.097 RESID 45 (Y): -1.159 -0.147 -2.087 0.002 0.650 0.029 RESID 46 (L): 0.257 -0.053 0.956 0.207 -0.030 0.877 RESID 47 (F): 0.576 0.120 -0.904 -0.596 -0.325 -0.041 RESID 48 (L): 1.392 0.108 1.087 -0.168 0.102 0.040 RESID 49 (V): 1.656 -0.082 2.703 -0.339 0.058 0.330 RESID 50 (D): 4.990 -0.110 0.295 0.474 -0.465 0.184 RESID 51 (A): -0.212 -0.034 0.012 -0.131 -0.820 0.548 RESID 52 (K): -1.190 0.000 -0.632 -0.290 -0.800 0.412 RESID 53 (Q): -0.780 -0.171 -0.845 -1.209 0.460 0.151 RESID 54 (I): 0.619 -0.341 -0.598 -0.183 0.956 -0.655 RESID 55 (A): 3.879 -0.115 ----- -0.786 -0.492 -0.177 RESID 56 (P): ----- -0.119 2.201 0.019 -1.149 ----- RESID 57 (L): 3.356 -0.457 ----- 0.445 0.036 -0.484 RESID 58 (P): ----- -0.092 0.265 0.251 -0.612 ----- RESID 59 (D): 2.065 -0.115 ----- 0.241 -0.566 -0.111 RESID 60 (S): ----- -0.092 0.103 -1.235 -0.055 ----- RESID 61 (K): 2.562 0.031 -1.008 0.150 0.669 0.344 RESID 62 (L): -3.389 -0.082 -0.590 -0.444 0.562 -0.152 RESID 63 (D): -3.084 -0.233 ----- -0.661 -1.637 0.182 RESID 64 (G): ----- ----- -0.135 0.691 ----- ----- RESID 65 (A): -0.781 0.060 1.670 0.841 -0.549 0.310 RESID 66 (N): 0.916 0.002 1.050 0.121 0.998 0.636 RESID 67 (I): 0.564 -0.335 -0.014 2.777 1.500 -0.104 RESID 68 (K): -0.992 -0.281 -1.598 1.587 0.192 0.321 RESID 69 (H): -2.012 -0.167 -0.889 0.329 -0.172 -0.224 RESID 70 (R): -2.432 -0.020 0.709 -0.250 -0.227 -0.060 RESID 71 (L): 0.099 -0.030 -0.638 0.219 0.692 0.268 RESID 72 (A): -1.213 -0.153 -0.730 0.354 0.424 0.330 RESID 73 (L): -0.789 -0.216 0.308 0.848 0.998 0.362 RESID 74 (W): -1.415 0.059 -0.290 -0.838 -1.587 -0.188 RESID 75 (I): -1.359 0.464 -0.475 -3.426 -0.318 -0.035 RESID 76 (H): 2.420 -0.278 1.221 2.044 1.550 0.438 RESID 77 (A): -0.931 -0.331 -0.962 0.116 -0.104 0.023 RESID 78 (A): -2.722 0.036 0.666 -0.364 0.582 -0.409 RESID 79 (L): -0.943 -0.128 ----- 0.200 -0.172 -0.424 RESID 80 (P): ----- 0.142 -0.707 -2.729 0.271 ----- RESID 81 (D): 4.823 -0.621 ----- 3.378 -1.343 0.387 RESID 83 (D): ----- -0.094 ----- -0.534 -2.372 ----- RESID 84 (P): ----- 0.041 1.152 0.933 0.304 ----- RESID 85 (L): 3.350 0.339 1.394 -0.869 1.741 1.494 DATA CS_STAT_INFO N RMS: 2.148 ppm Count: 64 Average Difference: 0.040 +/- 2.165 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 83 Average Difference: 0.056 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 64 Average Difference: -0.034 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 79 Average Difference: -0.066 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 75 Average Difference: -0.184 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 64 Average Difference: -0.126 +/- 0.501 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.719 -0.412 RESID 3 (K): CA 56.870 56.870 55.968 0.902 RESID 3 (K): CB 32.870 32.870 35.036 -2.166 RESID 4 (T): HA 4.217 4.217 3.940 0.277 RESID 4 (T): CA 61.800 61.800 63.669 -1.869 RESID 4 (T): CB 70.020 70.020 67.490 2.530 RESID 5 (A): HA 4.205 4.205 4.474 -0.269 RESID 5 (A): C 177.085 177.085 176.553 0.532 RESID 5 (A): CA 52.940 52.940 51.254 1.686 RESID 5 (A): CB 19.350 19.350 20.597 -1.247 RESID 6 (K): N 120.316 120.316 120.763 -0.447 RESID 6 (K): HA 4.243 4.243 4.266 -0.023 RESID 6 (K): CA 56.140 56.140 56.669 -0.529 RESID 6 (K): CB 33.290 33.290 31.130 2.160 RESID 6 (K): H 8.035 8.035 8.681 -0.646 RESID 7 (L): N 124.900 124.900 125.138 -0.238 RESID 7 (L): HA 4.253 4.253 4.329 -0.076 RESID 7 (L): CA 54.870 54.870 54.445 0.425 RESID 7 (L): CB 42.380 42.380 41.549 0.831 RESID 7 (L): H 8.782 8.782 7.910 0.872 RESID 9 (N): HA 4.706 4.706 4.869 -0.163 RESID 9 (N): C 175.856 175.856 175.549 0.307 RESID 9 (N): CA 53.800 53.800 53.025 0.775 RESID 9 (N): CB 38.010 38.010 38.152 -0.142 RESID 10 (E): N 119.396 119.396 125.254 -5.858 RESID 10 (E): HA 3.655 3.655 3.747 -0.092 RESID 10 (E): C 177.454 177.454 177.631 -0.177 RESID 10 (E): CA 61.660 61.660 60.102 1.558 RESID 10 (E): CB 29.900 29.900 29.969 -0.069 RESID 10 (E): H 7.922 7.922 8.224 -0.302 RESID 11 (E): N 117.048 117.048 118.694 -1.646 RESID 11 (E): HA 3.991 3.991 4.036 -0.045 RESID 11 (E): C 179.727 179.727 178.846 0.881 RESID 11 (E): CA 60.120 60.120 59.402 0.718 RESID 11 (E): CB 29.020 29.020 29.107 -0.087 RESID 11 (E): H 8.725 8.725 8.732 -0.007 RESID 12 (K): N 118.908 118.908 118.601 0.307 RESID 12 (K): HA 4.014 4.014 4.094 -0.080 RESID 12 (K): C 179.947 179.947 179.117 0.830 RESID 12 (K): CA 59.570 59.570 59.357 0.213 RESID 12 (K): CB 32.960 32.960 32.276 0.684 RESID 12 (K): H 7.659 7.659 7.633 0.026 RESID 13 (L): N 121.257 121.257 119.905 1.352 RESID 13 (L): HA 4.019 4.019 4.058 -0.039 RESID 13 (L): C 178.691 178.691 178.894 -0.203 RESID 13 (L): CA 58.040 58.040 57.986 0.054 RESID 13 (L): CB 41.460 41.460 41.428 0.032 RESID 13 (L): H 8.094 8.094 7.448 0.646 RESID 14 (V): N 120.164 120.164 119.955 0.209 RESID 14 (V): HA 3.388 3.388 3.513 -0.125 RESID 14 (V): C 177.550 177.550 178.190 -0.640 RESID 14 (V): CA 67.610 67.610 67.059 0.551 RESID 14 (V): CB 31.250 31.250 31.343 -0.093 RESID 14 (V): H 8.730 8.730 8.178 0.552 RESID 15 (K): N 117.870 117.870 119.408 -1.538 RESID 15 (K): HA 3.882 3.882 3.978 -0.096 RESID 15 (K): C 179.385 179.385 178.989 0.396 RESID 15 (K): CA 60.530 60.530 59.779 0.751 RESID 15 (K): CB 32.570 32.570 32.102 0.468 RESID 15 (K): H 7.573 7.573 7.802 -0.229 RESID 16 (K): N 119.844 119.844 120.215 -0.371 RESID 16 (K): HA 4.219 4.219 4.430 -0.211 RESID 16 (K): C 178.033 178.033 178.536 -0.503 RESID 16 (K): CA 58.240 58.240 58.444 -0.204 RESID 16 (K): CB 31.580 31.580 32.162 -0.582 RESID 16 (K): H 7.686 7.686 7.915 -0.229 RESID 17 (A): N 122.170 122.170 121.574 0.596 RESID 17 (A): HA 4.217 4.217 4.515 -0.298 RESID 17 (A): C 180.658 180.658 179.827 0.831 RESID 17 (A): CA 55.640 55.640 54.908 0.732 RESID 17 (A): CB 19.320 19.320 18.552 0.768 RESID 17 (A): H 8.899 8.899 7.969 0.930 RESID 18 (L): N 116.351 116.351 118.764 -2.413 RESID 18 (L): HA 4.084 4.084 3.987 0.097 RESID 18 (L): C 180.429 180.429 178.806 1.623 RESID 18 (L): CA 57.930 57.930 57.487 0.443 RESID 18 (L): CB 41.210 41.210 41.494 -0.284 RESID 18 (L): H 8.572 8.572 8.036 0.536 RESID 19 (E): N 121.497 121.497 119.799 1.698 RESID 19 (E): HA 4.068 4.068 4.060 0.008 RESID 19 (E): C 179.411 179.411 179.615 -0.204 RESID 19 (E): CA 59.500 59.500 59.492 0.007 RESID 19 (E): CB 29.740 29.740 29.721 0.019 RESID 19 (E): H 7.889 7.889 7.814 0.075 RESID 20 (I): N 120.536 120.536 118.808 1.728 RESID 20 (I): HA 3.859 3.859 4.018 -0.159 RESID 20 (I): C 179.227 179.227 178.819 0.408 RESID 20 (I): CA 63.780 63.780 63.816 -0.036 RESID 20 (I): CB 37.140 37.140 36.873 0.267 RESID 20 (I): H 8.805 8.805 8.579 0.226 RESID 21 (G): N 109.481 109.481 106.995 2.486 RESID 21 (G): C 175.075 175.075 176.192 -1.117 RESID 21 (G): CA 47.470 47.470 47.401 0.069 RESID 21 (G): H 9.513 9.513 8.389 1.124 RESID 22 (G): N 106.770 106.770 109.989 -3.219 RESID 22 (G): C 176.462 176.462 175.691 0.771 RESID 22 (G): CA 47.070 47.070 46.370 0.700 RESID 22 (G): H 7.967 7.967 7.818 0.149 RESID 23 (K): N 123.825 123.825 121.509 2.316 RESID 23 (K): HA 4.082 4.082 4.089 -0.007 RESID 23 (K): C 178.928 178.928 178.568 0.360 RESID 23 (K): CA 59.680 59.680 59.035 0.645 RESID 23 (K): CB 32.070 32.070 32.308 -0.238 RESID 23 (K): H 7.718 7.718 8.026 -0.308 RESID 24 (M): N 120.113 120.113 119.532 0.581 RESID 24 (M): HA 4.030 4.030 4.226 -0.196 RESID 24 (M): C 178.340 178.340 178.228 0.112 RESID 24 (M): CA 59.510 59.510 59.086 0.424 RESID 24 (M): CB 33.840 33.840 32.627 1.213 RESID 24 (M): H 8.337 8.337 8.264 0.073 RESID 25 (A): N 120.985 120.985 121.407 -0.422 RESID 25 (A): HA 3.186 3.186 3.228 -0.042 RESID 25 (A): C 179.885 179.885 179.157 0.728 RESID 25 (A): CA 55.440 55.440 54.731 0.709 RESID 25 (A): CB 16.990 16.990 17.220 -0.230 RESID 25 (A): H 7.698 7.698 7.553 0.145 RESID 26 (K): N 119.895 119.895 119.467 0.428 RESID 26 (K): HA 4.148 4.148 4.194 -0.046 RESID 26 (K): C 181.263 181.263 179.905 1.358 RESID 26 (K): CA 58.890 58.890 59.138 -0.248 RESID 26 (K): CB 32.060 32.060 32.416 -0.356 RESID 26 (K): H 7.826 7.826 7.667 0.159 RESID 27 (M): N 119.293 119.293 118.101 1.192 RESID 27 (M): HA 4.203 4.203 4.210 -0.007 RESID 27 (M): C 177.708 177.708 178.431 -0.723 RESID 27 (M): CA 58.470 58.470 58.299 0.171 RESID 27 (M): CB 32.330 32.330 32.699 -0.369 RESID 27 (M): H 8.154 8.154 8.092 0.062 RESID 28 (Q): N 116.076 116.076 116.189 -0.113 RESID 28 (Q): HA 4.390 4.390 4.315 0.075 RESID 28 (Q): C 175.364 175.364 177.050 -1.686 RESID 28 (Q): CA 55.610 55.610 56.754 -1.144 RESID 28 (Q): CB 29.260 29.260 29.687 -0.427 RESID 28 (Q): H 7.419 7.419 7.992 -0.573 RESID 29 (G): N 106.674 106.674 105.537 1.137 RESID 29 (G): C 174.021 174.021 172.811 1.210 RESID 29 (G): CA 45.490 45.490 44.709 0.781 RESID 29 (G): H 7.737 7.737 7.842 -0.105 RESID 30 (F): N 120.626 120.626 119.045 1.581 RESID 30 (F): HA 4.555 4.555 4.805 -0.250 RESID 30 (F): CA 57.080 57.080 56.712 0.368 RESID 30 (F): CB 39.900 39.900 42.987 -3.087 RESID 30 (F): H 8.084 8.084 7.757 0.327 RESID 31 (D): HA 4.640 4.640 4.821 -0.181 RESID 31 (D): C 174.873 174.873 174.912 -0.039 RESID 31 (D): CA 53.150 53.150 54.570 -1.420 RESID 31 (D): CB 41.020 41.020 41.902 -0.882 RESID 32 (L): N 123.295 123.295 126.400 -3.105 RESID 32 (L): HA 4.532 4.532 4.464 0.068 RESID 32 (L): CA 52.330 52.330 53.110 -0.780 RESID 32 (L): CB 40.880 40.880 41.713 -0.833 RESID 32 (L): H 8.122 8.122 8.417 -0.295 RESID 34 (Q): HA 4.089 4.089 4.147 -0.058 RESID 34 (Q): C 175.224 175.224 176.003 -0.779 RESID 34 (Q): CA 55.610 55.610 57.590 -1.980 RESID 34 (Q): CB 30.150 30.150 28.220 1.930 RESID 35 (S): N 111.628 111.628 116.742 -5.114 RESID 35 (S): HA 4.291 4.291 4.497 -0.206 RESID 35 (S): CA 56.170 56.170 59.735 -3.565 RESID 35 (S): CB 63.830 63.830 62.055 1.775 RESID 35 (S): H 7.546 7.546 8.255 -0.709 RESID 36 (P): HA 4.937 4.937 4.398 0.539 RESID 36 (P): CA 62.600 62.600 64.081 -1.481 RESID 36 (P): CB 35.120 35.120 31.994 3.126 RESID 38 (P): HA 4.243 4.243 4.370 -0.127 RESID 38 (P): C 179.736 179.736 178.286 1.450 RESID 38 (P): CA 66.740 66.740 65.507 1.233 RESID 38 (P): CB 31.440 31.440 31.235 0.205 RESID 39 (V): N 117.011 117.011 117.054 -0.043 RESID 39 (V): HA 3.641 3.641 3.873 -0.232 RESID 39 (V): C 177.498 177.498 177.193 0.305 RESID 39 (V): CA 65.150 65.150 64.808 0.342 RESID 39 (V): CB 32.160 32.160 30.492 1.668 RESID 39 (V): H 6.494 6.494 7.989 -1.495 RESID 40 (R): N 122.921 122.921 120.348 2.573 RESID 40 (R): HA 3.872 3.872 4.067 -0.195 RESID 40 (R): C 178.059 178.059 178.605 -0.546 RESID 40 (R): CA 59.570 59.570 59.055 0.515 RESID 40 (R): CB 30.520 30.520 29.738 0.782 RESID 40 (R): H 7.654 7.654 7.629 0.025 RESID 41 (V): N 117.659 117.659 120.796 -3.137 RESID 41 (V): HA 3.431 3.431 3.615 -0.184 RESID 41 (V): C 177.076 177.076 177.619 -0.543 RESID 41 (V): CA 66.240 66.240 67.528 -1.288 RESID 41 (V): CB 32.260 32.260 31.459 0.801 RESID 41 (V): H 8.429 8.429 7.542 0.887 RESID 42 (K): N 117.870 117.870 118.997 -1.127 RESID 42 (K): HA 3.880 3.880 4.098 -0.218 RESID 42 (K): C 177.181 177.181 178.418 -1.237 RESID 42 (K): CA 60.110 60.110 58.839 1.271 RESID 42 (K): CB 31.860 31.860 31.931 -0.071 RESID 42 (K): H 7.442 7.442 7.751 -0.309 RESID 43 (A): N 119.434 119.434 122.286 -2.852 RESID 43 (A): HA 4.117 4.117 4.139 -0.022 RESID 43 (A): C 180.745 180.745 179.935 0.810 RESID 43 (A): CA 55.110 55.110 55.175 -0.065 RESID 43 (A): CB 19.260 19.260 18.149 1.111 RESID 43 (A): H 8.244 8.244 7.791 0.453 RESID 44 (V): N 118.947 118.947 119.522 -0.575 RESID 44 (V): HA 3.450 3.450 3.680 -0.230 RESID 44 (V): C 176.874 176.874 177.419 -0.545 RESID 44 (V): CA 67.180 67.180 66.918 0.262 RESID 44 (V): CB 31.320 31.320 31.436 -0.116 RESID 44 (V): H 8.075 8.075 7.992 0.083 RESID 45 (Y): N 119.902 119.902 121.143 -1.241 RESID 45 (Y): HA 3.785 3.785 3.911 -0.126 RESID 45 (Y): C 175.250 175.250 177.306 -2.056 RESID 45 (Y): CA 61.790 61.790 61.946 -0.156 RESID 45 (Y): CB 38.770 38.770 38.168 0.602 RESID 45 (Y): H 7.826 7.826 7.848 -0.022 RESID 46 (L): N 118.684 118.684 118.218 0.466 RESID 46 (L): HA 3.413 3.413 3.555 -0.142 RESID 46 (L): C 179.938 179.938 178.875 1.063 RESID 46 (L): CA 57.750 57.750 57.595 0.155 RESID 46 (L): CB 41.470 41.470 41.586 -0.116 RESID 46 (L): H 8.688 8.688 7.957 0.731 RESID 47 (F): N 120.305 120.305 119.961 0.344 RESID 47 (F): HA 3.939 3.939 3.913 0.026 RESID 47 (F): C 176.242 176.242 177.077 -0.835 RESID 47 (F): CA 60.560 60.560 61.179 -0.619 RESID 47 (F): CB 38.440 38.440 38.806 -0.366 RESID 47 (F): H 7.775 7.775 7.834 -0.059 RESID 48 (L): N 119.959 119.959 118.713 1.246 RESID 48 (L): HA 3.183 3.183 3.209 -0.026 RESID 48 (L): C 179.639 179.639 178.432 1.207 RESID 48 (L): CA 57.160 57.160 57.384 -0.224 RESID 48 (L): CB 41.200 41.200 41.122 0.078 RESID 48 (L): H 7.987 7.987 7.992 -0.005 RESID 49 (V): N 121.927 121.927 119.307 2.620 RESID 49 (V): HA 3.696 3.696 3.747 -0.051 RESID 49 (V): C 181.018 181.018 178.326 2.692 RESID 49 (V): CA 65.440 65.440 65.885 -0.445 RESID 49 (V): CB 31.500 31.500 31.333 0.167 RESID 49 (V): H 7.922 7.922 7.872 0.050 RESID 50 (D): N 124.825 124.825 120.338 4.487 RESID 50 (D): HA 4.190 4.190 4.236 -0.046 RESID 50 (D): C 177.577 177.577 176.960 0.617 RESID 50 (D): CA 57.440 57.440 56.947 0.493 RESID 50 (D): CB 40.250 40.250 40.979 -0.729 RESID 50 (D): H 7.788 7.788 7.784 0.004 RESID 51 (A): N 119.113 119.113 118.452 0.661 RESID 51 (A): HA 4.053 4.053 4.223 -0.170 RESID 51 (A): C 176.400 176.400 176.451 -0.051 RESID 51 (A): CA 51.660 51.660 51.758 -0.098 RESID 51 (A): CB 17.930 17.930 18.698 -0.768 RESID 51 (A): H 7.858 7.858 7.296 0.562 RESID 52 (K): N 113.679 113.679 115.335 -1.656 RESID 52 (K): HA 3.946 3.946 3.891 0.055 RESID 52 (K): C 176.225 176.225 177.077 -0.852 RESID 52 (K): CA 56.980 56.980 57.552 -0.572 RESID 52 (K): CB 28.130 28.130 29.575 -1.445 RESID 52 (K): H 7.770 7.770 7.328 0.442 RESID 53 (Q): N 114.999 114.999 115.400 -0.401 RESID 53 (Q): HA 4.097 4.097 4.235 -0.138 RESID 53 (Q): C 175.400 175.400 176.341 -0.941 RESID 53 (Q): CA 56.290 56.290 57.548 -1.258 RESID 53 (Q): CB 30.110 30.110 29.613 0.497 RESID 53 (Q): H 8.171 8.171 8.004 0.167 RESID 54 (I): N 111.878 111.878 110.853 1.025 RESID 54 (I): HA 4.236 4.236 4.576 -0.340 RESID 54 (I): C 173.609 173.609 174.200 -0.591 RESID 54 (I): CA 58.820 58.820 58.966 -0.146 RESID 54 (I): CB 42.140 42.140 41.173 0.967 RESID 54 (I): H 6.595 6.595 7.160 -0.565 RESID 55 (A): N 127.849 127.849 123.322 4.527 RESID 55 (A): HA 4.454 4.454 4.673 -0.219 RESID 55 (A): CA 49.690 49.690 49.861 -0.172 RESID 55 (A): CB 17.520 17.520 18.424 -0.904 RESID 55 (A): H 8.311 8.311 8.425 -0.114 RESID 56 (P): HA 4.403 4.403 4.571 -0.168 RESID 56 (P): C 178.244 178.244 176.589 1.655 RESID 56 (P): CA 62.480 62.480 62.556 -0.076 RESID 56 (P): CB 31.720 31.720 32.448 -0.728 RESID 57 (L): N 123.933 123.933 122.453 1.480 RESID 57 (L): HA 4.342 4.342 4.656 -0.314 RESID 57 (L): CA 53.100 53.100 53.034 0.066 RESID 57 (L): CB 41.890 41.890 41.127 0.763 RESID 57 (L): H 8.136 8.136 8.401 -0.265 RESID 58 (P): HA 4.433 4.433 4.462 -0.029 RESID 58 (P): C 177.146 177.146 176.832 0.314 RESID 58 (P): CA 62.420 62.420 62.221 0.199 RESID 58 (P): CB 32.150 32.150 32.630 -0.480 RESID 59 (D): N 121.433 121.433 120.312 1.121 RESID 59 (D): HA 4.229 4.229 4.310 -0.081 RESID 59 (D): CA 57.250 57.250 57.282 -0.032 RESID 59 (D): CB 40.110 40.110 40.774 -0.664 RESID 59 (D): H 8.536 8.536 8.623 -0.087 RESID 60 (S): HA 4.202 4.202 4.273 -0.071 RESID 60 (S): C 175.189 175.189 175.420 -0.231 RESID 60 (S): CA 59.140 59.140 60.324 -1.184 RESID 60 (S): CB 62.680 62.680 62.909 -0.229 RESID 61 (K): N 121.599 121.599 119.099 2.500 RESID 61 (K): HA 4.512 4.512 4.375 0.137 RESID 61 (K): C 174.153 174.153 175.412 -1.259 RESID 61 (K): CA 54.570 54.570 54.524 0.046 RESID 61 (K): CB 33.640 33.640 32.802 0.838 RESID 61 (K): H 7.872 7.872 7.607 0.265 RESID 62 (L): N 119.895 119.895 122.815 -2.920 RESID 62 (L): HA 4.195 4.195 4.271 -0.076 RESID 62 (L): C 175.233 175.233 175.768 -0.535 RESID 62 (L): CA 54.070 54.070 54.700 -0.630 RESID 62 (L): CB 40.470 40.470 39.975 0.495 RESID 62 (L): H 7.075 7.075 7.236 -0.161 RESID 63 (D): N 121.708 121.708 124.358 -2.650 RESID 63 (D): HA 4.581 4.581 4.757 -0.176 RESID 63 (D): CA 52.240 52.240 53.113 -0.873 RESID 63 (D): CB 42.730 42.730 44.791 -2.061 RESID 63 (D): H 7.908 7.908 7.867 0.041 RESID 64 (G): C 175.347 175.347 175.447 -0.100 RESID 64 (G): CA 48.060 48.060 47.182 0.878 RESID 65 (A): N 122.874 122.874 122.212 0.662 RESID 65 (A): HA 4.053 4.053 4.060 -0.007 RESID 65 (A): C 180.939 180.939 179.195 1.744 RESID 65 (A): CA 55.500 55.500 54.479 1.021 RESID 65 (A): CB 18.220 18.220 18.860 -0.640 RESID 65 (A): H 8.153 8.153 8.092 0.061 RESID 66 (N): N 118.152 118.152 116.954 1.198 RESID 66 (N): HA 4.462 4.462 4.617 -0.155 RESID 66 (N): C 178.595 178.595 177.182 1.413 RESID 66 (N): CA 56.670 56.670 55.057 1.613 RESID 66 (N): CB 39.540 39.540 38.439 1.101 RESID 66 (N): H 8.283 8.283 7.641 0.642 RESID 67 (I): N 121.247 121.247 121.495 -0.248 RESID 67 (I): HA 3.124 3.124 3.446 -0.322 RESID 67 (I): C 177.612 177.612 177.506 0.106 RESID 67 (I): CA 66.410 66.410 63.853 2.557 RESID 67 (I): CB 37.970 37.970 36.650 1.320 RESID 67 (I): H 8.275 8.275 8.523 -0.248 RESID 68 (K): N 118.049 118.049 118.495 -0.446 RESID 68 (K): HA 3.656 3.656 3.905 -0.249 RESID 68 (K): C 177.620 177.620 178.874 -1.254 RESID 68 (K): CA 61.490 61.490 59.886 1.604 RESID 68 (K): CB 32.330 32.330 32.057 0.273 RESID 68 (K): H 8.213 8.213 7.837 0.376 RESID 69 (H): N 116.537 116.537 118.820 -2.283 RESID 69 (H): HA 4.323 4.323 4.496 -0.173 RESID 69 (H): C 176.751 176.751 177.530 -0.779 RESID 69 (H): CA 59.570 59.570 59.759 -0.189 RESID 69 (H): CB 29.700 29.700 29.895 -0.195 RESID 69 (H): H 7.647 7.647 7.630 0.017 RESID 70 (R): N 116.723 116.723 118.985 -2.262 RESID 70 (R): HA 4.064 4.064 4.081 -0.017 RESID 70 (R): C 179.701 179.701 179.109 0.592 RESID 70 (R): CA 58.210 58.210 58.881 -0.671 RESID 70 (R): CB 29.360 29.360 29.695 -0.335 RESID 70 (R): H 7.866 7.866 7.778 0.088 RESID 71 (L): N 119.613 119.613 118.644 0.969 RESID 71 (L): HA 4.199 4.199 4.209 -0.010 RESID 71 (L): C 178.226 178.226 178.959 -0.733 RESID 71 (L): CA 58.170 58.170 57.872 0.298 RESID 71 (L): CB 41.910 41.910 41.245 0.665 RESID 71 (L): H 8.388 8.388 8.091 0.297 RESID 72 (A): N 121.292 121.292 122.706 -1.414 RESID 72 (A): HA 3.918 3.918 4.098 -0.180 RESID 72 (A): C 179.113 179.113 179.750 -0.637 RESID 72 (A): CA 55.500 55.500 55.059 0.441 RESID 72 (A): CB 18.900 18.900 18.530 0.370 RESID 72 (A): H 8.411 8.411 8.063 0.348 RESID 73 (L): N 117.024 117.024 118.215 -1.191 RESID 73 (L): HA 3.918 3.918 4.228 -0.310 RESID 73 (L): C 179.710 179.710 179.178 0.532 RESID 73 (L): CA 57.870 57.870 58.425 -0.555 RESID 73 (L): CB 42.720 42.720 41.692 1.028 RESID 73 (L): H 8.106 8.106 7.813 0.293 RESID 74 (W): N 121.106 121.106 122.628 -1.522 RESID 74 (W): HA 4.360 4.360 4.285 0.075 RESID 74 (W): C 177.989 177.989 178.219 -0.230 RESID 74 (W): CA 60.570 60.570 61.790 -1.220 RESID 74 (W): CB 27.690 27.690 29.444 -1.754 RESID 74 (W): H 7.947 7.947 8.165 -0.218 RESID 75 (I): N 117.678 117.678 118.792 -1.114 RESID 75 (I): HA 3.415 3.415 3.240 0.175 RESID 75 (I): C 176.839 176.839 177.376 -0.537 RESID 75 (I): CA 59.300 59.300 62.251 -2.951 RESID 75 (I): CB 37.250 37.250 37.811 -0.561 RESID 75 (I): H 7.945 7.945 8.115 -0.170 RESID 76 (H): N 122.324 122.324 120.546 1.778 RESID 76 (H): HA 3.737 3.737 4.145 -0.408 RESID 76 (H): C 178.042 178.042 176.883 1.159 RESID 76 (H): CA 61.490 61.490 59.299 2.191 RESID 76 (H): CB 31.860 31.860 30.405 1.455 RESID 76 (H): H 8.422 8.422 8.067 0.355 RESID 77 (A): N 118.024 118.024 120.495 -2.471 RESID 77 (A): HA 3.961 3.961 4.003 -0.042 RESID 77 (A): C 177.893 177.893 178.556 -0.663 RESID 77 (A): CA 53.810 53.810 54.193 -0.383 RESID 77 (A): CB 18.620 18.620 18.562 0.058 RESID 77 (A): H 7.552 7.552 7.679 -0.127 RESID 78 (A): N 118.242 118.242 120.697 -2.455 RESID 78 (A): HA 4.107 4.107 3.997 0.110 RESID 78 (A): C 178.165 178.165 177.557 0.608 RESID 78 (A): CA 51.990 51.990 52.891 -0.901 RESID 78 (A): CB 19.180 19.180 18.614 0.566 RESID 78 (A): H 7.040 7.040 7.324 -0.284 RESID 79 (L): N 119.780 119.780 120.864 -1.084 RESID 79 (L): HA 4.254 4.254 4.486 -0.232 RESID 79 (L): CA 53.130 53.130 52.506 0.624 RESID 79 (L): CB 41.410 41.410 42.009 -0.599 RESID 79 (L): H 7.160 7.160 7.568 -0.408 RESID 80 (P): HA 4.413 4.413 4.310 0.103 RESID 80 (P): C 176.769 176.769 176.848 -0.079 RESID 80 (P): CA 62.450 62.450 64.468 -2.018 RESID 80 (P): CB 32.310 32.310 31.929 0.381 RESID 81 (D): N 119.094 119.094 115.837 3.257 RESID 81 (D): HA 4.162 4.162 4.586 -0.424 RESID 81 (D): CA 56.610 56.610 54.145 2.465 RESID 81 (D): CB 40.460 40.460 40.785 -0.325 RESID 81 (D): H 8.403 8.403 8.019 0.384 RESID 83 (D): HA 4.584 4.584 4.546 0.038 RESID 83 (D): CA 53.400 53.400 53.386 0.014 RESID 83 (D): CB 38.730 38.730 41.795 -3.065 RESID 84 (P): HA 4.365 4.365 4.602 -0.237 RESID 84 (P): C 177.462 177.462 176.260 1.202 RESID 84 (P): CA 64.600 64.600 63.195 1.405 RESID 84 (P): CB 32.600 32.600 32.376 0.224 RESID 85 (L): N 118.299 118.299 114.930 3.369 RESID 85 (L): HA 4.320 4.320 4.023 0.297 RESID 85 (L): C 176.655 176.655 176.579 0.076 RESID 85 (L): CA 54.450 54.450 54.873 -0.423 RESID 85 (L): CB 41.730 41.730 39.758 1.972 RESID 85 (L): H 9.312 9.312 7.588 1.724 N HA C CA CB H RESID 4 (T): ----- 0.277 ----- -1.869 2.530 ----- RESID 5 (A): ----- -0.269 0.532 1.686 -1.247 ----- RESID 6 (K): -0.447 -0.023 ----- -0.529 2.160 -0.646 RESID 7 (L): -0.238 -0.076 ----- 0.425 0.831 0.872 RESID 9 (N): ----- -0.163 0.307 0.775 -0.142 ----- RESID 10 (E): -5.858 -0.092 -0.177 1.558 -0.069 -0.302 RESID 11 (E): -1.646 -0.045 0.881 0.718 -0.087 -0.007 RESID 12 (K): 0.307 -0.080 0.830 0.213 0.684 0.026 RESID 13 (L): 1.352 -0.039 -0.203 0.054 0.032 0.646 RESID 14 (V): 0.209 -0.125 -0.640 0.551 -0.093 0.552 RESID 15 (K): -1.538 -0.096 0.396 0.751 0.468 -0.229 RESID 16 (K): -0.371 -0.211 -0.503 -0.204 -0.582 -0.229 RESID 17 (A): 0.596 -0.298 0.831 0.732 0.768 0.930 RESID 18 (L): -2.413 0.097 1.623 0.443 -0.284 0.536 RESID 19 (E): 1.698 0.008 -0.204 0.007 0.019 0.075 RESID 20 (I): 1.728 -0.159 0.408 -0.036 0.267 0.226 RESID 21 (G): 2.486 ----- -1.117 0.069 ----- 1.124 RESID 22 (G): -3.219 ----- 0.771 0.700 ----- 0.149 RESID 23 (K): 2.316 -0.007 0.360 0.645 -0.238 -0.308 RESID 24 (M): 0.581 -0.196 0.112 0.424 1.213 0.073 RESID 25 (A): -0.422 -0.042 0.728 0.709 -0.230 0.145 RESID 26 (K): 0.428 -0.046 1.358 -0.248 -0.356 0.159 RESID 27 (M): 1.192 -0.007 -0.723 0.171 -0.369 0.062 RESID 28 (Q): -0.113 0.075 -1.686 -1.144 -0.427 -0.573 RESID 29 (G): 1.137 ----- 1.210 0.781 ----- -0.105 RESID 30 (F): 1.581 -0.250 ----- 0.368 -3.087 0.327 RESID 31 (D): ----- -0.181 -0.039 -1.420 -0.882 ----- RESID 32 (L): -3.105 0.068 ----- -0.780 -0.833 -0.295 RESID 34 (Q): ----- -0.058 -0.779 -1.980 1.930 ----- RESID 35 (S): -5.114 -0.206 ----- -3.565 1.775 -0.709 RESID 36 (P): ----- 0.539 ----- -1.481 3.126 ----- RESID 38 (P): ----- -0.127 1.450 1.233 0.205 ----- RESID 39 (V): -0.043 -0.232 0.305 0.342 1.668 -1.495 RESID 40 (R): 2.573 -0.195 -0.546 0.515 0.782 0.025 RESID 41 (V): -3.137 -0.184 -0.543 -1.288 0.801 0.887 RESID 42 (K): -1.127 -0.218 -1.237 1.271 -0.071 -0.309 RESID 43 (A): -2.852 -0.022 0.810 -0.065 1.111 0.453 RESID 44 (V): -0.575 -0.230 -0.545 0.262 -0.116 0.083 RESID 45 (Y): -1.241 -0.126 -2.056 -0.156 0.602 -0.022 RESID 46 (L): 0.466 -0.142 1.063 0.155 -0.116 0.731 RESID 47 (F): 0.344 0.026 -0.835 -0.619 -0.366 -0.059 RESID 48 (L): 1.246 -0.026 1.207 -0.224 0.078 -0.005 RESID 49 (V): 2.620 -0.051 2.692 -0.445 0.167 0.050 RESID 50 (D): 4.487 -0.046 0.617 0.493 -0.729 0.004 RESID 51 (A): 0.661 -0.170 -0.051 -0.098 -0.768 0.562 RESID 52 (K): -1.656 0.055 -0.852 -0.572 -1.445 0.442 RESID 53 (Q): -0.401 -0.138 -0.941 -1.258 0.497 0.167 RESID 54 (I): 1.025 -0.340 -0.591 -0.146 0.967 -0.565 RESID 55 (A): 4.527 -0.219 ----- -0.172 -0.904 -0.114 RESID 56 (P): ----- -0.168 1.655 -0.076 -0.728 ----- RESID 57 (L): 1.480 -0.314 ----- 0.066 0.763 -0.265 RESID 58 (P): ----- -0.029 0.314 0.199 -0.480 ----- RESID 59 (D): 1.121 -0.081 ----- -0.032 -0.664 -0.087 RESID 60 (S): ----- -0.071 -0.231 -1.184 -0.229 ----- RESID 61 (K): 2.500 0.137 -1.259 0.046 0.838 0.265 RESID 62 (L): -2.920 -0.076 -0.535 -0.630 0.495 -0.161 RESID 63 (D): -2.650 -0.176 ----- -0.873 -2.061 0.041 RESID 64 (G): ----- ----- -0.100 0.878 ----- ----- RESID 65 (A): 0.662 -0.007 1.744 1.021 -0.640 0.061 RESID 66 (N): 1.198 -0.155 1.413 1.613 1.101 0.642 RESID 67 (I): -0.248 -0.322 0.106 2.557 1.320 -0.248 RESID 68 (K): -0.446 -0.249 -1.254 1.604 0.273 0.376 RESID 69 (H): -2.283 -0.173 -0.779 -0.189 -0.195 0.017 RESID 70 (R): -2.262 -0.017 0.592 -0.671 -0.335 0.088 RESID 71 (L): 0.969 -0.010 -0.733 0.298 0.665 0.297 RESID 72 (A): -1.414 -0.180 -0.637 0.441 0.370 0.348 RESID 73 (L): -1.191 -0.310 0.532 -0.555 1.028 0.293 RESID 74 (W): -1.522 0.075 -0.230 -1.220 -1.754 -0.218 RESID 75 (I): -1.114 0.175 -0.537 -2.951 -0.561 -0.170 RESID 76 (H): 1.778 -0.408 1.159 2.191 1.455 0.355 RESID 77 (A): -2.471 -0.042 -0.663 -0.383 0.058 -0.127 RESID 78 (A): -2.455 0.110 0.608 -0.901 0.566 -0.284 RESID 79 (L): -1.084 -0.232 ----- 0.624 -0.599 -0.408 RESID 80 (P): ----- 0.103 -0.079 -2.018 0.381 ----- RESID 81 (D): 3.257 -0.424 ----- 2.465 -0.325 0.384 RESID 83 (D): ----- 0.038 ----- 0.014 -3.065 ----- RESID 84 (P): ----- -0.237 1.202 1.405 0.224 ----- RESID 85 (L): 3.369 0.297 0.076 -0.423 1.972 1.724 DATA CS_STAT_INFO N RMS: 2.103 ppm Count: 64 Average Difference: 0.120 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 83 Average Difference: 0.080 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 64 Average Difference: -0.103 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 79 Average Difference: -0.025 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 75 Average Difference: -0.093 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 64 Average Difference: -0.098 +/- 0.481 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.194 0.113 RESID 3 (K): CA 56.870 56.870 56.865 0.005 RESID 3 (K): CB 32.870 32.870 32.052 0.818 RESID 4 (T): HA 4.217 4.217 4.495 -0.278 RESID 4 (T): CA 61.800 61.800 62.169 -0.369 RESID 4 (T): CB 70.020 70.020 70.211 -0.191 RESID 5 (A): HA 4.205 4.205 4.520 -0.315 RESID 5 (A): C 177.085 177.085 176.452 0.633 RESID 5 (A): CA 52.940 52.940 51.160 1.780 RESID 5 (A): CB 19.350 19.350 20.230 -0.880 RESID 6 (K): N 120.316 120.316 119.174 1.142 RESID 6 (K): HA 4.243 4.243 4.338 -0.095 RESID 6 (K): CA 56.140 56.140 56.370 -0.230 RESID 6 (K): CB 33.290 33.290 32.886 0.404 RESID 6 (K): H 8.035 8.035 8.375 -0.340 RESID 7 (L): N 124.900 124.900 125.871 -0.971 RESID 7 (L): HA 4.253 4.253 4.473 -0.220 RESID 7 (L): CA 54.870 54.870 54.552 0.318 RESID 7 (L): CB 42.380 42.380 41.593 0.787 RESID 7 (L): H 8.782 8.782 8.522 0.260 RESID 9 (N): HA 4.706 4.706 4.753 -0.047 RESID 9 (N): C 175.856 175.856 175.731 0.125 RESID 9 (N): CA 53.800 53.800 52.856 0.944 RESID 9 (N): CB 38.010 38.010 38.356 -0.346 RESID 10 (E): N 119.396 119.396 125.931 -6.535 RESID 10 (E): HA 3.655 3.655 3.882 -0.227 RESID 10 (E): C 177.454 177.454 177.309 0.145 RESID 10 (E): CA 61.660 61.660 59.836 1.824 RESID 10 (E): CB 29.900 29.900 29.680 0.220 RESID 10 (E): H 7.922 7.922 8.174 -0.252 RESID 11 (E): N 117.048 117.048 119.252 -2.204 RESID 11 (E): HA 3.991 3.991 4.033 -0.042 RESID 11 (E): C 179.727 179.727 178.801 0.926 RESID 11 (E): CA 60.120 60.120 59.406 0.714 RESID 11 (E): CB 29.020 29.020 29.229 -0.209 RESID 11 (E): H 8.725 8.725 8.704 0.021 RESID 12 (K): N 118.908 118.908 117.588 1.320 RESID 12 (K): HA 4.014 4.014 4.082 -0.068 RESID 12 (K): C 179.947 179.947 178.833 1.114 RESID 12 (K): CA 59.570 59.570 59.338 0.232 RESID 12 (K): CB 32.960 32.960 32.337 0.622 RESID 12 (K): H 7.659 7.659 7.832 -0.173 RESID 13 (L): N 121.257 121.257 119.839 1.418 RESID 13 (L): HA 4.019 4.019 4.133 -0.114 RESID 13 (L): C 178.691 178.691 178.984 -0.293 RESID 13 (L): CA 58.040 58.040 58.081 -0.042 RESID 13 (L): CB 41.460 41.460 41.457 0.003 RESID 13 (L): H 8.094 8.094 7.369 0.725 RESID 14 (V): N 120.164 120.164 120.242 -0.078 RESID 14 (V): HA 3.388 3.388 3.591 -0.203 RESID 14 (V): C 177.550 177.550 178.211 -0.661 RESID 14 (V): CA 67.610 67.610 67.233 0.377 RESID 14 (V): CB 31.250 31.250 31.304 -0.054 RESID 14 (V): H 8.730 8.730 8.340 0.390 RESID 15 (K): N 117.870 117.870 119.791 -1.921 RESID 15 (K): HA 3.882 3.882 3.923 -0.041 RESID 15 (K): C 179.385 179.385 179.005 0.380 RESID 15 (K): CA 60.530 60.530 59.983 0.547 RESID 15 (K): CB 32.570 32.570 32.178 0.392 RESID 15 (K): H 7.573 7.573 8.141 -0.568 RESID 16 (K): N 119.844 119.844 119.288 0.556 RESID 16 (K): HA 4.219 4.219 4.335 -0.116 RESID 16 (K): C 178.033 178.033 178.571 -0.538 RESID 16 (K): CA 58.240 58.240 58.311 -0.071 RESID 16 (K): CB 31.580 31.580 32.069 -0.489 RESID 16 (K): H 7.686 7.686 7.908 -0.222 RESID 17 (A): N 122.170 122.170 122.012 0.158 RESID 17 (A): HA 4.217 4.217 4.565 -0.348 RESID 17 (A): C 180.658 180.658 179.829 0.829 RESID 17 (A): CA 55.640 55.640 55.034 0.606 RESID 17 (A): CB 19.320 19.320 18.603 0.717 RESID 17 (A): H 8.899 8.899 7.882 1.017 RESID 18 (L): N 116.351 116.351 118.654 -2.303 RESID 18 (L): HA 4.084 4.084 3.977 0.107 RESID 18 (L): C 180.429 180.429 178.787 1.642 RESID 18 (L): CA 57.930 57.930 57.618 0.312 RESID 18 (L): CB 41.210 41.210 41.597 -0.387 RESID 18 (L): H 8.572 8.572 8.202 0.370 RESID 19 (E): N 121.497 121.497 119.006 2.491 RESID 19 (E): HA 4.068 4.068 4.010 0.058 RESID 19 (E): C 179.411 179.411 179.387 0.024 RESID 19 (E): CA 59.500 59.500 59.608 -0.108 RESID 19 (E): CB 29.740 29.740 29.849 -0.109 RESID 19 (E): H 7.889 7.889 7.917 -0.028 RESID 20 (I): N 120.536 120.536 119.289 1.247 RESID 20 (I): HA 3.859 3.859 4.084 -0.225 RESID 20 (I): C 179.227 179.227 178.716 0.511 RESID 20 (I): CA 63.780 63.780 63.449 0.331 RESID 20 (I): CB 37.140 37.140 37.002 0.138 RESID 20 (I): H 8.805 8.805 8.639 0.166 RESID 21 (G): N 109.481 109.481 107.266 2.215 RESID 21 (G): C 175.075 175.075 176.189 -1.114 RESID 21 (G): CA 47.470 47.470 47.540 -0.070 RESID 21 (G): H 9.513 9.513 8.439 1.074 RESID 22 (G): N 106.770 106.770 109.987 -3.217 RESID 22 (G): C 176.462 176.462 175.666 0.796 RESID 22 (G): CA 47.070 47.070 46.361 0.709 RESID 22 (G): H 7.967 7.967 7.871 0.096 RESID 23 (K): N 123.825 123.825 121.653 2.172 RESID 23 (K): HA 4.082 4.082 4.030 0.052 RESID 23 (K): C 178.928 178.928 178.664 0.264 RESID 23 (K): CA 59.680 59.680 59.199 0.481 RESID 23 (K): CB 32.070 32.070 32.230 -0.161 RESID 23 (K): H 7.718 7.718 7.930 -0.212 RESID 24 (M): N 120.113 120.113 119.395 0.718 RESID 24 (M): HA 4.030 4.030 4.243 -0.213 RESID 24 (M): C 178.340 178.340 178.123 0.217 RESID 24 (M): CA 59.510 59.510 59.069 0.441 RESID 24 (M): CB 33.840 33.840 32.659 1.181 RESID 24 (M): H 8.337 8.337 8.236 0.101 RESID 25 (A): N 120.985 120.985 121.436 -0.451 RESID 25 (A): HA 3.186 3.186 3.219 -0.033 RESID 25 (A): C 179.885 179.885 179.120 0.765 RESID 25 (A): CA 55.440 55.440 54.827 0.613 RESID 25 (A): CB 16.990 16.990 17.211 -0.221 RESID 25 (A): H 7.698 7.698 7.463 0.235 RESID 26 (K): N 119.895 119.895 119.580 0.315 RESID 26 (K): HA 4.148 4.148 4.370 -0.222 RESID 26 (K): C 181.263 181.263 179.893 1.370 RESID 26 (K): CA 58.890 58.890 59.147 -0.257 RESID 26 (K): CB 32.060 32.060 32.363 -0.303 RESID 26 (K): H 7.826 7.826 7.701 0.125 RESID 27 (M): N 119.293 119.293 117.989 1.304 RESID 27 (M): HA 4.203 4.203 4.172 0.031 RESID 27 (M): C 177.708 177.708 178.604 -0.896 RESID 27 (M): CA 58.470 58.470 58.314 0.156 RESID 27 (M): CB 32.330 32.330 32.676 -0.346 RESID 27 (M): H 8.154 8.154 8.016 0.138 RESID 28 (Q): N 116.076 116.076 115.806 0.270 RESID 28 (Q): HA 4.390 4.390 4.286 0.104 RESID 28 (Q): C 175.364 175.364 177.099 -1.735 RESID 28 (Q): CA 55.610 55.610 56.712 -1.102 RESID 28 (Q): CB 29.260 29.260 29.757 -0.497 RESID 28 (Q): H 7.419 7.419 8.185 -0.766 RESID 29 (G): N 106.674 106.674 105.855 0.819 RESID 29 (G): C 174.021 174.021 172.739 1.282 RESID 29 (G): CA 45.490 45.490 44.649 0.841 RESID 29 (G): H 7.737 7.737 7.775 -0.038 RESID 30 (F): N 120.626 120.626 119.216 1.410 RESID 30 (F): HA 4.555 4.555 4.824 -0.269 RESID 30 (F): CA 57.080 57.080 56.570 0.510 RESID 30 (F): CB 39.900 39.900 42.807 -2.907 RESID 30 (F): H 8.084 8.084 7.769 0.315 RESID 31 (D): HA 4.640 4.640 4.831 -0.191 RESID 31 (D): C 174.873 174.873 174.682 0.191 RESID 31 (D): CA 53.150 53.150 53.513 -0.363 RESID 31 (D): CB 41.020 41.020 41.306 -0.286 RESID 32 (L): N 123.295 123.295 124.331 -1.036 RESID 32 (L): HA 4.532 4.532 4.636 -0.104 RESID 32 (L): CA 52.330 52.330 52.546 -0.216 RESID 32 (L): CB 40.880 40.880 42.047 -1.167 RESID 32 (L): H 8.122 8.122 8.227 -0.105 RESID 34 (Q): HA 4.089 4.089 4.350 -0.261 RESID 34 (Q): C 175.224 175.224 177.467 -2.243 RESID 34 (Q): CA 55.610 55.610 56.295 -0.685 RESID 34 (Q): CB 30.150 30.150 28.633 1.517 RESID 35 (S): N 111.628 111.628 117.761 -6.133 RESID 35 (S): HA 4.291 4.291 4.373 -0.082 RESID 35 (S): CA 56.170 56.170 60.587 -4.417 RESID 35 (S): CB 63.830 63.830 62.034 1.796 RESID 35 (S): H 7.546 7.546 8.333 -0.787 RESID 36 (P): HA 4.937 4.937 4.428 0.509 RESID 36 (P): CA 62.600 62.600 64.291 -1.692 RESID 36 (P): CB 35.120 35.120 32.174 2.946 RESID 38 (P): HA 4.243 4.243 4.320 -0.077 RESID 38 (P): C 179.736 179.736 178.030 1.706 RESID 38 (P): CA 66.740 66.740 65.624 1.116 RESID 38 (P): CB 31.440 31.440 30.910 0.530 RESID 39 (V): N 117.011 117.011 113.631 3.380 RESID 39 (V): HA 3.641 3.641 3.896 -0.255 RESID 39 (V): C 177.498 177.498 177.387 0.111 RESID 39 (V): CA 65.150 65.150 65.209 -0.059 RESID 39 (V): CB 32.160 32.160 30.963 1.197 RESID 39 (V): H 6.494 6.494 8.158 -1.664 RESID 40 (R): N 122.921 122.921 119.947 2.974 RESID 40 (R): HA 3.872 3.872 4.055 -0.183 RESID 40 (R): C 178.059 178.059 178.763 -0.704 RESID 40 (R): CA 59.570 59.570 59.565 0.005 RESID 40 (R): CB 30.520 30.520 29.829 0.691 RESID 40 (R): H 7.654 7.654 7.611 0.043 RESID 41 (V): N 117.659 117.659 119.608 -1.949 RESID 41 (V): HA 3.431 3.431 3.718 -0.287 RESID 41 (V): C 177.076 177.076 177.749 -0.673 RESID 41 (V): CA 66.240 66.240 66.418 -0.178 RESID 41 (V): CB 32.260 32.260 30.977 1.283 RESID 41 (V): H 8.429 8.429 7.596 0.833 RESID 42 (K): N 117.870 117.870 119.814 -1.944 RESID 42 (K): HA 3.880 3.880 4.099 -0.219 RESID 42 (K): C 177.181 177.181 178.741 -1.560 RESID 42 (K): CA 60.110 60.110 58.880 1.230 RESID 42 (K): CB 31.860 31.860 32.215 -0.355 RESID 42 (K): H 7.442 7.442 7.473 -0.031 RESID 43 (A): N 119.434 119.434 122.666 -3.232 RESID 43 (A): HA 4.117 4.117 4.183 -0.066 RESID 43 (A): C 180.745 180.745 180.012 0.733 RESID 43 (A): CA 55.110 55.110 55.154 -0.044 RESID 43 (A): CB 19.260 19.260 18.244 1.016 RESID 43 (A): H 8.244 8.244 8.016 0.228 RESID 44 (V): N 118.947 118.947 119.363 -0.416 RESID 44 (V): HA 3.450 3.450 3.720 -0.270 RESID 44 (V): C 176.874 176.874 177.646 -0.772 RESID 44 (V): CA 67.180 67.180 66.459 0.721 RESID 44 (V): CB 31.320 31.320 30.914 0.406 RESID 44 (V): H 8.075 8.075 8.184 -0.109 RESID 45 (Y): N 119.902 119.902 121.542 -1.640 RESID 45 (Y): HA 3.785 3.785 3.967 -0.182 RESID 45 (Y): C 175.250 175.250 177.468 -2.218 RESID 45 (Y): CA 61.790 61.790 62.018 -0.228 RESID 45 (Y): CB 38.770 38.770 38.168 0.602 RESID 45 (Y): H 7.826 7.826 7.894 -0.068 RESID 46 (L): N 118.684 118.684 118.213 0.471 RESID 46 (L): HA 3.413 3.413 3.564 -0.151 RESID 46 (L): C 179.938 179.938 178.848 1.090 RESID 46 (L): CA 57.750 57.750 57.544 0.206 RESID 46 (L): CB 41.470 41.470 41.498 -0.028 RESID 46 (L): H 8.688 8.688 7.921 0.767 RESID 47 (F): N 120.305 120.305 120.161 0.144 RESID 47 (F): HA 3.939 3.939 3.871 0.068 RESID 47 (F): C 176.242 176.242 177.010 -0.768 RESID 47 (F): CA 60.560 60.560 61.189 -0.629 RESID 47 (F): CB 38.440 38.440 38.800 -0.360 RESID 47 (F): H 7.775 7.775 7.867 -0.092 RESID 48 (L): N 119.959 119.959 118.447 1.512 RESID 48 (L): HA 3.183 3.183 3.159 0.024 RESID 48 (L): C 179.639 179.639 178.623 1.016 RESID 48 (L): CA 57.160 57.160 57.453 -0.293 RESID 48 (L): CB 41.200 41.200 41.114 0.086 RESID 48 (L): H 7.987 7.987 8.055 -0.068 RESID 49 (V): N 121.927 121.927 119.281 2.646 RESID 49 (V): HA 3.696 3.696 3.768 -0.072 RESID 49 (V): C 181.018 181.018 178.236 2.782 RESID 49 (V): CA 65.440 65.440 65.867 -0.427 RESID 49 (V): CB 31.500 31.500 31.370 0.130 RESID 49 (V): H 7.922 7.922 7.740 0.182 RESID 50 (D): N 124.825 124.825 120.326 4.499 RESID 50 (D): HA 4.190 4.190 4.287 -0.097 RESID 50 (D): C 177.577 177.577 177.265 0.312 RESID 50 (D): CA 57.440 57.440 56.583 0.857 RESID 50 (D): CB 40.250 40.250 40.988 -0.738 RESID 50 (D): H 7.788 7.788 7.580 0.208 RESID 51 (A): N 119.113 119.113 117.979 1.134 RESID 51 (A): HA 4.053 4.053 4.139 -0.086 RESID 51 (A): C 176.400 176.400 176.212 0.188 RESID 51 (A): CA 51.660 51.660 51.514 0.146 RESID 51 (A): CB 17.930 17.930 18.851 -0.921 RESID 51 (A): H 7.858 7.858 7.345 0.513 RESID 52 (K): N 113.679 113.679 114.920 -1.241 RESID 52 (K): HA 3.946 3.946 3.866 0.080 RESID 52 (K): C 176.225 176.225 176.919 -0.694 RESID 52 (K): CA 56.980 56.980 57.276 -0.296 RESID 52 (K): CB 28.130 28.130 29.036 -0.906 RESID 52 (K): H 7.770 7.770 7.285 0.485 RESID 53 (Q): N 114.999 114.999 115.605 -0.606 RESID 53 (Q): HA 4.097 4.097 4.266 -0.169 RESID 53 (Q): C 175.400 175.400 176.157 -0.757 RESID 53 (Q): CA 56.290 56.290 57.497 -1.207 RESID 53 (Q): CB 30.110 30.110 29.585 0.525 RESID 53 (Q): H 8.171 8.171 8.068 0.103 RESID 54 (I): N 111.878 111.878 110.522 1.356 RESID 54 (I): HA 4.236 4.236 4.579 -0.343 RESID 54 (I): C 173.609 173.609 174.069 -0.460 RESID 54 (I): CA 58.820 58.820 59.043 -0.223 RESID 54 (I): CB 42.140 42.140 41.197 0.943 RESID 54 (I): H 6.595 6.595 7.251 -0.656 RESID 55 (A): N 127.849 127.849 122.898 4.951 RESID 55 (A): HA 4.454 4.454 4.742 -0.288 RESID 55 (A): CA 49.690 49.690 49.641 0.049 RESID 55 (A): CB 17.520 17.520 18.396 -0.876 RESID 55 (A): H 8.311 8.311 8.405 -0.094 RESID 56 (P): HA 4.403 4.403 4.521 -0.118 RESID 56 (P): C 178.244 178.244 176.576 1.668 RESID 56 (P): CA 62.480 62.480 62.689 -0.209 RESID 56 (P): CB 31.720 31.720 32.614 -0.894 RESID 57 (L): N 123.933 123.933 119.461 4.472 RESID 57 (L): HA 4.342 4.342 4.899 -0.557 RESID 57 (L): CA 53.100 53.100 52.234 0.866 RESID 57 (L): CB 41.890 41.890 42.269 -0.379 RESID 57 (L): H 8.136 8.136 8.419 -0.283 RESID 58 (P): HA 4.433 4.433 4.507 -0.074 RESID 58 (P): C 177.146 177.146 176.338 0.808 RESID 58 (P): CA 62.420 62.420 62.217 0.203 RESID 58 (P): CB 32.150 32.150 32.790 -0.640 RESID 59 (D): N 121.433 121.433 119.477 1.956 RESID 59 (D): HA 4.229 4.229 4.341 -0.112 RESID 59 (D): CA 57.250 57.250 57.058 0.192 RESID 59 (D): CB 40.110 40.110 40.801 -0.691 RESID 59 (D): H 8.536 8.536 8.573 -0.037 RESID 60 (S): HA 4.202 4.202 4.264 -0.062 RESID 60 (S): C 175.189 175.189 175.337 -0.148 RESID 60 (S): CA 59.140 59.140 60.799 -1.659 RESID 60 (S): CB 62.680 62.680 62.792 -0.112 RESID 61 (K): N 121.599 121.599 119.197 2.402 RESID 61 (K): HA 4.512 4.512 4.415 0.097 RESID 61 (K): C 174.153 174.153 175.342 -1.189 RESID 61 (K): CA 54.570 54.570 54.912 -0.342 RESID 61 (K): CB 33.640 33.640 32.604 1.036 RESID 61 (K): H 7.872 7.872 7.595 0.277 RESID 62 (L): N 119.895 119.895 122.696 -2.801 RESID 62 (L): HA 4.195 4.195 4.212 -0.017 RESID 62 (L): C 175.233 175.233 175.952 -0.719 RESID 62 (L): CA 54.070 54.070 54.545 -0.475 RESID 62 (L): CB 40.470 40.470 39.895 0.575 RESID 62 (L): H 7.075 7.075 7.194 -0.119 RESID 63 (D): N 121.708 121.708 124.101 -2.393 RESID 63 (D): HA 4.581 4.581 4.785 -0.204 RESID 63 (D): CA 52.240 52.240 53.140 -0.900 RESID 63 (D): CB 42.730 42.730 44.300 -1.570 RESID 63 (D): H 7.908 7.908 7.795 0.113 RESID 64 (G): C 175.347 175.347 175.432 -0.085 RESID 64 (G): CA 48.060 48.060 47.328 0.732 RESID 65 (A): N 122.874 122.874 123.439 -0.565 RESID 65 (A): HA 4.053 4.053 4.000 0.053 RESID 65 (A): C 180.939 180.939 179.323 1.616 RESID 65 (A): CA 55.500 55.500 54.734 0.766 RESID 65 (A): CB 18.220 18.220 18.796 -0.576 RESID 65 (A): H 8.153 8.153 7.962 0.191 RESID 66 (N): N 118.152 118.152 116.878 1.274 RESID 66 (N): HA 4.462 4.462 4.525 -0.063 RESID 66 (N): C 178.595 178.595 177.420 1.175 RESID 66 (N): CA 56.670 56.670 55.983 0.687 RESID 66 (N): CB 39.540 39.540 38.694 0.846 RESID 66 (N): H 8.283 8.283 7.750 0.533 RESID 67 (I): N 121.247 121.247 121.498 -0.251 RESID 67 (I): HA 3.124 3.124 3.490 -0.366 RESID 67 (I): C 177.612 177.612 177.489 0.123 RESID 67 (I): CA 66.410 66.410 63.171 3.239 RESID 67 (I): CB 37.970 37.970 36.503 1.467 RESID 67 (I): H 8.275 8.275 8.432 -0.157 RESID 68 (K): N 118.049 118.049 118.447 -0.398 RESID 68 (K): HA 3.656 3.656 3.891 -0.235 RESID 68 (K): C 177.620 177.620 178.861 -1.241 RESID 68 (K): CA 61.490 61.490 59.882 1.608 RESID 68 (K): CB 32.330 32.330 32.057 0.273 RESID 68 (K): H 8.213 8.213 8.066 0.147 RESID 69 (H): N 116.537 116.537 119.087 -2.550 RESID 69 (H): HA 4.323 4.323 4.487 -0.164 RESID 69 (H): C 176.751 176.751 177.452 -0.701 RESID 69 (H): CA 59.570 59.570 59.444 0.126 RESID 69 (H): CB 29.700 29.700 30.230 -0.530 RESID 69 (H): H 7.647 7.647 7.670 -0.022 RESID 70 (R): N 116.723 116.723 119.209 -2.486 RESID 70 (R): HA 4.064 4.064 4.078 -0.014 RESID 70 (R): C 179.701 179.701 179.073 0.628 RESID 70 (R): CA 58.210 58.210 58.684 -0.473 RESID 70 (R): CB 29.360 29.360 29.865 -0.505 RESID 70 (R): H 7.866 7.866 7.845 0.021 RESID 71 (L): N 119.613 119.613 118.419 1.194 RESID 71 (L): HA 4.199 4.199 4.224 -0.025 RESID 71 (L): C 178.226 178.226 178.785 -0.559 RESID 71 (L): CA 58.170 58.170 57.730 0.440 RESID 71 (L): CB 41.910 41.910 41.180 0.730 RESID 71 (L): H 8.388 8.388 8.121 0.267 RESID 72 (A): N 121.292 121.292 123.325 -2.033 RESID 72 (A): HA 3.918 3.918 4.047 -0.129 RESID 72 (A): C 179.113 179.113 179.644 -0.531 RESID 72 (A): CA 55.500 55.500 55.077 0.423 RESID 72 (A): CB 18.900 18.900 18.442 0.458 RESID 72 (A): H 8.411 8.411 7.902 0.509 RESID 73 (L): N 117.024 117.024 118.050 -1.026 RESID 73 (L): HA 3.918 3.918 4.224 -0.306 RESID 73 (L): C 179.710 179.710 179.349 0.361 RESID 73 (L): CA 57.870 57.870 58.236 -0.366 RESID 73 (L): CB 42.720 42.720 41.474 1.246 RESID 73 (L): H 8.106 8.106 7.790 0.316 RESID 74 (W): N 121.106 121.106 122.669 -1.563 RESID 74 (W): HA 4.360 4.360 4.266 0.094 RESID 74 (W): C 177.989 177.989 178.171 -0.182 RESID 74 (W): CA 60.570 60.570 61.699 -1.129 RESID 74 (W): CB 27.690 27.690 29.285 -1.595 RESID 74 (W): H 7.947 7.947 8.013 -0.066 RESID 75 (I): N 117.678 117.678 118.922 -1.244 RESID 75 (I): HA 3.415 3.415 3.159 0.256 RESID 75 (I): C 176.839 176.839 177.493 -0.654 RESID 75 (I): CA 59.300 59.300 62.488 -3.188 RESID 75 (I): CB 37.250 37.250 37.647 -0.397 RESID 75 (I): H 7.945 7.945 7.876 0.069 RESID 76 (H): N 122.324 122.324 120.863 1.461 RESID 76 (H): HA 3.737 3.737 4.116 -0.379 RESID 76 (H): C 178.042 178.042 176.626 1.416 RESID 76 (H): CA 61.490 61.490 59.770 1.720 RESID 76 (H): CB 31.860 31.860 30.360 1.500 RESID 76 (H): H 8.422 8.422 8.236 0.186 RESID 77 (A): N 118.024 118.024 119.505 -1.481 RESID 77 (A): HA 3.961 3.961 4.083 -0.122 RESID 77 (A): C 177.893 177.893 178.167 -0.274 RESID 77 (A): CA 53.810 53.810 53.757 0.053 RESID 77 (A): CB 18.620 18.620 18.654 -0.034 RESID 77 (A): H 7.552 7.552 7.658 -0.106 RESID 78 (A): N 118.242 118.242 120.940 -2.698 RESID 78 (A): HA 4.107 4.107 3.995 0.112 RESID 78 (A): C 178.165 178.165 177.895 0.270 RESID 78 (A): CA 51.990 51.990 53.279 -1.288 RESID 78 (A): CB 19.180 19.180 18.581 0.599 RESID 78 (A): H 7.040 7.040 7.391 -0.351 RESID 79 (L): N 119.780 119.780 120.193 -0.413 RESID 79 (L): HA 4.254 4.254 4.400 -0.146 RESID 79 (L): CA 53.130 53.130 52.662 0.468 RESID 79 (L): CB 41.410 41.410 41.842 -0.432 RESID 79 (L): H 7.160 7.160 7.484 -0.324 RESID 80 (P): HA 4.413 4.413 4.213 0.200 RESID 80 (P): C 176.769 176.769 177.662 -0.893 RESID 80 (P): CA 62.450 62.450 64.837 -2.387 RESID 80 (P): CB 32.310 32.310 31.953 0.357 RESID 81 (D): N 119.094 119.094 116.793 2.301 RESID 81 (D): HA 4.162 4.162 4.518 -0.356 RESID 81 (D): CA 56.610 56.610 54.716 1.894 RESID 81 (D): CB 40.460 40.460 40.836 -0.376 RESID 81 (D): H 8.403 8.403 8.572 -0.169 RESID 83 (D): HA 4.584 4.584 4.820 -0.236 RESID 83 (D): CA 53.400 53.400 53.302 0.098 RESID 83 (D): CB 38.730 38.730 41.618 -2.888 RESID 84 (P): HA 4.365 4.365 4.677 -0.312 RESID 84 (P): C 177.462 177.462 176.403 1.059 RESID 84 (P): CA 64.600 64.600 63.420 1.180 RESID 84 (P): CB 32.600 32.600 32.353 0.247 RESID 85 (L): N 118.299 118.299 116.754 1.545 RESID 85 (L): HA 4.320 4.320 3.967 0.353 RESID 85 (L): C 176.655 176.655 176.253 0.402 RESID 85 (L): CA 54.450 54.450 55.410 -0.960 RESID 85 (L): CB 41.730 41.730 40.232 1.498 RESID 85 (L): H 9.312 9.312 8.027 1.285 N HA C CA CB H RESID 4 (T): ----- -0.278 ----- -0.369 -0.191 ----- RESID 5 (A): ----- -0.315 0.633 1.780 -0.880 ----- RESID 6 (K): 1.142 -0.095 ----- -0.230 0.404 -0.340 RESID 7 (L): -0.971 -0.220 ----- 0.318 0.787 0.260 RESID 9 (N): ----- -0.047 0.125 0.944 -0.346 ----- RESID 10 (E): -6.535 -0.227 0.145 1.824 0.220 -0.252 RESID 11 (E): -2.204 -0.042 0.926 0.714 -0.209 0.021 RESID 12 (K): 1.320 -0.068 1.114 0.232 0.622 -0.173 RESID 13 (L): 1.418 -0.114 -0.293 -0.042 0.003 0.725 RESID 14 (V): -0.078 -0.203 -0.661 0.377 -0.054 0.390 RESID 15 (K): -1.921 -0.041 0.380 0.547 0.392 -0.568 RESID 16 (K): 0.556 -0.116 -0.538 -0.071 -0.489 -0.222 RESID 17 (A): 0.158 -0.348 0.829 0.606 0.717 1.017 RESID 18 (L): -2.303 0.107 1.642 0.312 -0.387 0.370 RESID 19 (E): 2.491 0.058 0.024 -0.108 -0.109 -0.028 RESID 20 (I): 1.247 -0.225 0.511 0.331 0.138 0.166 RESID 21 (G): 2.215 ----- -1.114 -0.070 ----- 1.074 RESID 22 (G): -3.217 ----- 0.796 0.709 ----- 0.096 RESID 23 (K): 2.172 0.052 0.264 0.481 -0.161 -0.212 RESID 24 (M): 0.718 -0.213 0.217 0.441 1.181 0.101 RESID 25 (A): -0.451 -0.033 0.765 0.613 -0.221 0.235 RESID 26 (K): 0.315 -0.222 1.370 -0.257 -0.303 0.125 RESID 27 (M): 1.304 0.031 -0.896 0.156 -0.346 0.138 RESID 28 (Q): 0.270 0.104 -1.735 -1.102 -0.497 -0.766 RESID 29 (G): 0.819 ----- 1.282 0.841 ----- -0.038 RESID 30 (F): 1.410 -0.269 ----- 0.510 -2.907 0.315 RESID 31 (D): ----- -0.191 0.191 -0.363 -0.286 ----- RESID 32 (L): -1.036 -0.104 ----- -0.216 -1.167 -0.105 RESID 34 (Q): ----- -0.261 -2.243 -0.685 1.517 ----- RESID 35 (S): -6.133 -0.082 ----- -4.417 1.796 -0.787 RESID 36 (P): ----- 0.509 ----- -1.692 2.946 ----- RESID 38 (P): ----- -0.077 1.706 1.116 0.530 ----- RESID 39 (V): 3.380 -0.255 0.111 -0.059 1.197 -1.664 RESID 40 (R): 2.974 -0.183 -0.704 0.005 0.691 0.043 RESID 41 (V): -1.949 -0.287 -0.673 -0.178 1.283 0.833 RESID 42 (K): -1.944 -0.219 -1.560 1.230 -0.355 -0.031 RESID 43 (A): -3.232 -0.066 0.733 -0.044 1.016 0.228 RESID 44 (V): -0.416 -0.270 -0.772 0.721 0.406 -0.109 RESID 45 (Y): -1.640 -0.182 -2.218 -0.228 0.602 -0.068 RESID 46 (L): 0.471 -0.151 1.090 0.206 -0.028 0.767 RESID 47 (F): 0.144 0.068 -0.768 -0.629 -0.360 -0.092 RESID 48 (L): 1.512 0.024 1.016 -0.293 0.086 -0.068 RESID 49 (V): 2.646 -0.072 2.782 -0.427 0.130 0.182 RESID 50 (D): 4.499 -0.097 0.312 0.857 -0.738 0.208 RESID 51 (A): 1.134 -0.086 0.188 0.146 -0.921 0.513 RESID 52 (K): -1.241 0.080 -0.694 -0.296 -0.906 0.485 RESID 53 (Q): -0.606 -0.169 -0.757 -1.207 0.525 0.103 RESID 54 (I): 1.356 -0.343 -0.460 -0.223 0.943 -0.656 RESID 55 (A): 4.951 -0.288 ----- 0.049 -0.876 -0.094 RESID 56 (P): ----- -0.118 1.668 -0.209 -0.894 ----- RESID 57 (L): 4.472 -0.557 ----- 0.866 -0.379 -0.283 RESID 58 (P): ----- -0.074 0.808 0.203 -0.640 ----- RESID 59 (D): 1.956 -0.112 ----- 0.192 -0.691 -0.037 RESID 60 (S): ----- -0.062 -0.148 -1.659 -0.112 ----- RESID 61 (K): 2.402 0.097 -1.189 -0.342 1.036 0.277 RESID 62 (L): -2.801 -0.017 -0.719 -0.475 0.575 -0.119 RESID 63 (D): -2.393 -0.204 ----- -0.900 -1.570 0.113 RESID 64 (G): ----- ----- -0.085 0.732 ----- ----- RESID 65 (A): -0.565 0.053 1.616 0.766 -0.576 0.191 RESID 66 (N): 1.274 -0.063 1.175 0.687 0.846 0.533 RESID 67 (I): -0.251 -0.366 0.123 3.239 1.467 -0.157 RESID 68 (K): -0.398 -0.235 -1.241 1.608 0.273 0.147 RESID 69 (H): -2.550 -0.164 -0.701 0.126 -0.530 -0.022 RESID 70 (R): -2.486 -0.014 0.628 -0.473 -0.505 0.021 RESID 71 (L): 1.194 -0.025 -0.559 0.440 0.730 0.267 RESID 72 (A): -2.033 -0.129 -0.531 0.423 0.458 0.509 RESID 73 (L): -1.026 -0.306 0.361 -0.366 1.246 0.316 RESID 74 (W): -1.563 0.094 -0.182 -1.129 -1.595 -0.066 RESID 75 (I): -1.244 0.256 -0.654 -3.188 -0.397 0.069 RESID 76 (H): 1.461 -0.379 1.416 1.720 1.500 0.186 RESID 77 (A): -1.481 -0.122 -0.274 0.053 -0.034 -0.106 RESID 78 (A): -2.698 0.112 0.270 -1.288 0.599 -0.351 RESID 79 (L): -0.413 -0.146 ----- 0.468 -0.432 -0.324 RESID 80 (P): ----- 0.200 -0.893 -2.387 0.357 ----- RESID 81 (D): 2.301 -0.356 ----- 1.894 -0.376 -0.169 RESID 83 (D): ----- -0.236 ----- 0.098 -2.888 ----- RESID 84 (P): ----- -0.312 1.059 1.180 0.247 ----- RESID 85 (L): 1.545 0.353 0.402 -0.960 1.498 1.285 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 64 Average Difference: 0.009 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 83 Average Difference: 0.092 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 64 Average Difference: -0.085 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 79 Average Difference: -0.053 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 75 Average Difference: -0.072 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 64 Average Difference: -0.069 +/- 0.453 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.087 0.220 RESID 3 (K): CA 56.870 56.870 56.983 -0.113 RESID 3 (K): CB 32.870 32.870 31.982 0.888 RESID 4 (T): HA 4.217 4.217 4.355 -0.138 RESID 4 (T): CA 61.800 61.800 63.231 -1.431 RESID 4 (T): CB 70.020 70.020 69.116 0.904 RESID 5 (A): HA 4.205 4.205 4.357 -0.152 RESID 5 (A): C 177.085 177.085 176.997 0.088 RESID 5 (A): CA 52.940 52.940 52.012 0.928 RESID 5 (A): CB 19.350 19.350 19.557 -0.207 RESID 6 (K): N 120.316 120.316 122.029 -1.713 RESID 6 (K): HA 4.243 4.243 4.258 -0.015 RESID 6 (K): CA 56.140 56.140 57.114 -0.974 RESID 6 (K): CB 33.290 33.290 32.630 0.660 RESID 6 (K): H 8.035 8.035 8.068 -0.033 RESID 7 (L): N 124.900 124.900 124.985 -0.085 RESID 7 (L): HA 4.253 4.253 4.429 -0.176 RESID 7 (L): CA 54.870 54.870 55.115 -0.245 RESID 7 (L): CB 42.380 42.380 45.042 -2.662 RESID 7 (L): H 8.782 8.782 8.331 0.451 RESID 9 (N): HA 4.706 4.706 4.481 0.225 RESID 9 (N): C 175.856 175.856 175.737 0.119 RESID 9 (N): CA 53.800 53.800 53.298 0.502 RESID 9 (N): CB 38.010 38.010 37.684 0.326 RESID 10 (E): N 119.396 119.396 120.824 -1.428 RESID 10 (E): HA 3.655 3.655 3.843 -0.188 RESID 10 (E): C 177.454 177.454 177.711 -0.257 RESID 10 (E): CA 61.660 61.660 59.381 2.279 RESID 10 (E): CB 29.900 29.900 29.632 0.268 RESID 10 (E): H 7.922 7.922 8.806 -0.884 RESID 11 (E): N 117.048 117.048 118.550 -1.502 RESID 11 (E): HA 3.991 3.991 3.992 -0.001 RESID 11 (E): C 179.727 179.727 178.843 0.884 RESID 11 (E): CA 60.120 60.120 59.569 0.551 RESID 11 (E): CB 29.020 29.020 29.313 -0.293 RESID 11 (E): H 8.725 8.725 8.682 0.043 RESID 12 (K): N 118.908 118.908 117.770 1.138 RESID 12 (K): HA 4.014 4.014 4.075 -0.061 RESID 12 (K): C 179.947 179.947 179.387 0.560 RESID 12 (K): CA 59.570 59.570 59.188 0.382 RESID 12 (K): CB 32.960 32.960 32.330 0.630 RESID 12 (K): H 7.659 7.659 7.758 -0.099 RESID 13 (L): N 121.257 121.257 119.588 1.669 RESID 13 (L): HA 4.019 4.019 4.095 -0.076 RESID 13 (L): C 178.691 178.691 178.630 0.061 RESID 13 (L): CA 58.040 58.040 57.692 0.348 RESID 13 (L): CB 41.460 41.460 41.431 0.028 RESID 13 (L): H 8.094 8.094 7.499 0.595 RESID 14 (V): N 120.164 120.164 120.843 -0.679 RESID 14 (V): HA 3.388 3.388 3.626 -0.238 RESID 14 (V): C 177.550 177.550 178.344 -0.794 RESID 14 (V): CA 67.610 67.610 66.633 0.977 RESID 14 (V): CB 31.250 31.250 30.877 0.373 RESID 14 (V): H 8.730 8.730 8.434 0.296 RESID 15 (K): N 117.870 117.870 119.431 -1.561 RESID 15 (K): HA 3.882 3.882 3.925 -0.043 RESID 15 (K): C 179.385 179.385 179.077 0.308 RESID 15 (K): CA 60.530 60.530 60.302 0.228 RESID 15 (K): CB 32.570 32.570 32.057 0.513 RESID 15 (K): H 7.573 7.573 8.028 -0.455 RESID 16 (K): N 119.844 119.844 119.567 0.277 RESID 16 (K): HA 4.219 4.219 4.101 0.118 RESID 16 (K): C 178.033 178.033 178.480 -0.447 RESID 16 (K): CA 58.240 58.240 58.705 -0.465 RESID 16 (K): CB 31.580 31.580 32.039 -0.459 RESID 16 (K): H 7.686 7.686 7.896 -0.210 RESID 17 (A): N 122.170 122.170 121.672 0.498 RESID 17 (A): HA 4.217 4.217 4.519 -0.302 RESID 17 (A): C 180.658 180.658 179.962 0.696 RESID 17 (A): CA 55.640 55.640 54.985 0.655 RESID 17 (A): CB 19.320 19.320 18.536 0.784 RESID 17 (A): H 8.899 8.899 7.894 1.005 RESID 18 (L): N 116.351 116.351 118.837 -2.486 RESID 18 (L): HA 4.084 4.084 3.955 0.129 RESID 18 (L): C 180.429 180.429 178.736 1.693 RESID 18 (L): CA 57.930 57.930 57.621 0.309 RESID 18 (L): CB 41.210 41.210 41.525 -0.315 RESID 18 (L): H 8.572 8.572 8.139 0.433 RESID 19 (E): N 121.497 121.497 118.984 2.513 RESID 19 (E): HA 4.068 4.068 4.109 -0.041 RESID 19 (E): C 179.411 179.411 179.673 -0.262 RESID 19 (E): CA 59.500 59.500 59.214 0.286 RESID 19 (E): CB 29.740 29.740 29.479 0.261 RESID 19 (E): H 7.889 7.889 7.768 0.121 RESID 20 (I): N 120.536 120.536 118.984 1.552 RESID 20 (I): HA 3.859 3.859 4.021 -0.162 RESID 20 (I): C 179.227 179.227 178.787 0.440 RESID 20 (I): CA 63.780 63.780 63.874 -0.094 RESID 20 (I): CB 37.140 37.140 36.841 0.299 RESID 20 (I): H 8.805 8.805 8.793 0.012 RESID 21 (G): N 109.481 109.481 107.116 2.365 RESID 21 (G): C 175.075 175.075 176.191 -1.116 RESID 21 (G): CA 47.470 47.470 47.504 -0.034 RESID 21 (G): H 9.513 9.513 8.440 1.073 RESID 22 (G): N 106.770 106.770 110.350 -3.580 RESID 22 (G): C 176.462 176.462 175.849 0.613 RESID 22 (G): CA 47.070 47.070 46.804 0.266 RESID 22 (G): H 7.967 7.967 7.874 0.093 RESID 23 (K): N 123.825 123.825 121.506 2.319 RESID 23 (K): HA 4.082 4.082 4.121 -0.039 RESID 23 (K): C 178.928 178.928 178.660 0.268 RESID 23 (K): CA 59.680 59.680 58.591 1.089 RESID 23 (K): CB 32.070 32.070 31.892 0.178 RESID 23 (K): H 7.718 7.718 8.149 -0.431 RESID 24 (M): N 120.113 120.113 120.214 -0.101 RESID 24 (M): HA 4.030 4.030 4.135 -0.105 RESID 24 (M): C 178.340 178.340 178.067 0.273 RESID 24 (M): CA 59.510 59.510 59.648 -0.138 RESID 24 (M): CB 33.840 33.840 32.683 1.157 RESID 24 (M): H 8.337 8.337 8.403 -0.066 RESID 25 (A): N 120.985 120.985 120.771 0.214 RESID 25 (A): HA 3.186 3.186 3.511 -0.325 RESID 25 (A): C 179.885 179.885 179.134 0.751 RESID 25 (A): CA 55.440 55.440 54.893 0.547 RESID 25 (A): CB 16.990 16.990 17.254 -0.264 RESID 25 (A): H 7.698 7.698 7.415 0.283 RESID 26 (K): N 119.895 119.895 119.693 0.202 RESID 26 (K): HA 4.148 4.148 4.279 -0.131 RESID 26 (K): C 181.263 181.263 179.767 1.496 RESID 26 (K): CA 58.890 58.890 59.183 -0.293 RESID 26 (K): CB 32.060 32.060 32.348 -0.288 RESID 26 (K): H 7.826 7.826 7.754 0.072 RESID 27 (M): N 119.293 119.293 117.199 2.094 RESID 27 (M): HA 4.203 4.203 4.218 -0.015 RESID 27 (M): C 177.708 177.708 178.584 -0.876 RESID 27 (M): CA 58.470 58.470 58.072 0.398 RESID 27 (M): CB 32.330 32.330 32.679 -0.349 RESID 27 (M): H 8.154 8.154 7.942 0.212 RESID 28 (Q): N 116.076 116.076 116.332 -0.256 RESID 28 (Q): HA 4.390 4.390 4.269 0.121 RESID 28 (Q): C 175.364 175.364 177.092 -1.728 RESID 28 (Q): CA 55.610 55.610 56.755 -1.145 RESID 28 (Q): CB 29.260 29.260 29.839 -0.579 RESID 28 (Q): H 7.419 7.419 8.046 -0.627 RESID 29 (G): N 106.674 106.674 104.867 1.807 RESID 29 (G): C 174.021 174.021 172.778 1.243 RESID 29 (G): CA 45.490 45.490 44.663 0.827 RESID 29 (G): H 7.737 7.737 7.757 -0.020 RESID 30 (F): N 120.626 120.626 118.718 1.908 RESID 30 (F): HA 4.555 4.555 4.827 -0.272 RESID 30 (F): CA 57.080 57.080 56.354 0.726 RESID 30 (F): CB 39.900 39.900 42.944 -3.044 RESID 30 (F): H 8.084 8.084 7.750 0.334 RESID 31 (D): HA 4.640 4.640 4.857 -0.217 RESID 31 (D): C 174.873 174.873 174.924 -0.051 RESID 31 (D): CA 53.150 53.150 54.262 -1.112 RESID 31 (D): CB 41.020 41.020 41.548 -0.528 RESID 32 (L): N 123.295 123.295 126.598 -3.303 RESID 32 (L): HA 4.532 4.532 4.544 -0.012 RESID 32 (L): CA 52.330 52.330 52.807 -0.477 RESID 32 (L): CB 40.880 40.880 41.937 -1.057 RESID 32 (L): H 8.122 8.122 8.408 -0.286 RESID 34 (Q): HA 4.089 4.089 4.245 -0.156 RESID 34 (Q): C 175.224 175.224 176.752 -1.528 RESID 34 (Q): CA 55.610 55.610 57.115 -1.505 RESID 34 (Q): CB 30.150 30.150 29.161 0.989 RESID 35 (S): N 111.628 111.628 118.729 -7.101 RESID 35 (S): HA 4.291 4.291 4.359 -0.068 RESID 35 (S): CA 56.170 56.170 60.860 -4.690 RESID 35 (S): CB 63.830 63.830 61.500 2.330 RESID 35 (S): H 7.546 7.546 8.413 -0.867 RESID 36 (P): HA 4.937 4.937 4.474 0.463 RESID 36 (P): CA 62.600 62.600 64.325 -1.725 RESID 36 (P): CB 35.120 35.120 32.235 2.885 RESID 38 (P): HA 4.243 4.243 4.387 -0.144 RESID 38 (P): C 179.736 179.736 178.215 1.521 RESID 38 (P): CA 66.740 66.740 65.319 1.421 RESID 38 (P): CB 31.440 31.440 30.960 0.480 RESID 39 (V): N 117.011 117.011 114.415 2.596 RESID 39 (V): HA 3.641 3.641 3.915 -0.274 RESID 39 (V): C 177.498 177.498 177.235 0.263 RESID 39 (V): CA 65.150 65.150 64.664 0.486 RESID 39 (V): CB 32.160 32.160 31.296 0.864 RESID 39 (V): H 6.494 6.494 8.046 -1.552 RESID 40 (R): N 122.921 122.921 120.657 2.264 RESID 40 (R): HA 3.872 3.872 4.170 -0.298 RESID 40 (R): C 178.059 178.059 178.723 -0.664 RESID 40 (R): CA 59.570 59.570 59.556 0.014 RESID 40 (R): CB 30.520 30.520 29.826 0.694 RESID 40 (R): H 7.654 7.654 7.524 0.130 RESID 41 (V): N 117.659 117.659 119.557 -1.898 RESID 41 (V): HA 3.431 3.431 3.615 -0.184 RESID 41 (V): C 177.076 177.076 177.769 -0.693 RESID 41 (V): CA 66.240 66.240 66.861 -0.621 RESID 41 (V): CB 32.260 32.260 31.386 0.874 RESID 41 (V): H 8.429 8.429 7.646 0.782 RESID 42 (K): N 117.870 117.870 119.548 -1.678 RESID 42 (K): HA 3.880 3.880 4.030 -0.150 RESID 42 (K): C 177.181 177.181 178.715 -1.534 RESID 42 (K): CA 60.110 60.110 59.042 1.068 RESID 42 (K): CB 31.860 31.860 32.074 -0.214 RESID 42 (K): H 7.442 7.442 7.377 0.065 RESID 43 (A): N 119.434 119.434 121.903 -2.469 RESID 43 (A): HA 4.117 4.117 4.106 0.011 RESID 43 (A): C 180.745 180.745 180.130 0.615 RESID 43 (A): CA 55.110 55.110 55.100 0.010 RESID 43 (A): CB 19.260 19.260 18.198 1.062 RESID 43 (A): H 8.244 8.244 7.910 0.334 RESID 44 (V): N 118.947 118.947 118.951 -0.004 RESID 44 (V): HA 3.450 3.450 3.591 -0.141 RESID 44 (V): C 176.874 176.874 177.356 -0.482 RESID 44 (V): CA 67.180 67.180 66.915 0.265 RESID 44 (V): CB 31.320 31.320 31.759 -0.438 RESID 44 (V): H 8.075 8.075 8.298 -0.223 RESID 45 (Y): N 119.902 119.902 121.101 -1.199 RESID 45 (Y): HA 3.785 3.785 3.960 -0.175 RESID 45 (Y): C 175.250 175.250 177.218 -1.968 RESID 45 (Y): CA 61.790 61.790 61.748 0.042 RESID 45 (Y): CB 38.770 38.770 38.227 0.542 RESID 45 (Y): H 7.826 7.826 7.782 0.044 RESID 46 (L): N 118.684 118.684 118.362 0.322 RESID 46 (L): HA 3.413 3.413 3.562 -0.149 RESID 46 (L): C 179.938 179.938 178.830 1.108 RESID 46 (L): CA 57.750 57.750 57.640 0.110 RESID 46 (L): CB 41.470 41.470 41.526 -0.056 RESID 46 (L): H 8.688 8.688 7.949 0.739 RESID 47 (F): N 120.305 120.305 119.891 0.414 RESID 47 (F): HA 3.939 3.939 3.875 0.064 RESID 47 (F): C 176.242 176.242 177.059 -0.817 RESID 47 (F): CA 60.560 60.560 61.108 -0.548 RESID 47 (F): CB 38.440 38.440 38.761 -0.321 RESID 47 (F): H 7.775 7.775 7.857 -0.082 RESID 48 (L): N 119.959 119.959 119.109 0.850 RESID 48 (L): HA 3.183 3.183 3.043 0.140 RESID 48 (L): C 179.639 179.639 178.663 0.976 RESID 48 (L): CA 57.160 57.160 57.551 -0.391 RESID 48 (L): CB 41.200 41.200 41.126 0.074 RESID 48 (L): H 7.987 7.987 7.929 0.058 RESID 49 (V): N 121.927 121.927 119.240 2.687 RESID 49 (V): HA 3.696 3.696 3.692 0.004 RESID 49 (V): C 181.018 181.018 178.445 2.573 RESID 49 (V): CA 65.440 65.440 65.767 -0.327 RESID 49 (V): CB 31.500 31.500 31.425 0.075 RESID 49 (V): H 7.922 7.922 7.760 0.162 RESID 50 (D): N 124.825 124.825 121.023 3.802 RESID 50 (D): HA 4.190 4.190 4.262 -0.072 RESID 50 (D): C 177.577 177.577 177.119 0.458 RESID 50 (D): CA 57.440 57.440 56.686 0.754 RESID 50 (D): CB 40.250 40.250 40.886 -0.636 RESID 50 (D): H 7.788 7.788 7.658 0.130 RESID 51 (A): N 119.113 119.113 118.424 0.689 RESID 51 (A): HA 4.053 4.053 4.257 -0.204 RESID 51 (A): C 176.400 176.400 176.126 0.274 RESID 51 (A): CA 51.660 51.660 51.630 0.030 RESID 51 (A): CB 17.930 17.930 18.762 -0.832 RESID 51 (A): H 7.858 7.858 7.278 0.580 RESID 52 (K): N 113.679 113.679 114.884 -1.205 RESID 52 (K): HA 3.946 3.946 3.929 0.017 RESID 52 (K): C 176.225 176.225 177.008 -0.783 RESID 52 (K): CA 56.980 56.980 57.257 -0.277 RESID 52 (K): CB 28.130 28.130 28.890 -0.760 RESID 52 (K): H 7.770 7.770 7.340 0.430 RESID 53 (Q): N 114.999 114.999 115.444 -0.445 RESID 53 (Q): HA 4.097 4.097 4.227 -0.130 RESID 53 (Q): C 175.400 175.400 176.115 -0.715 RESID 53 (Q): CA 56.290 56.290 57.632 -1.342 RESID 53 (Q): CB 30.110 30.110 29.541 0.569 RESID 53 (Q): H 8.171 8.171 8.077 0.094 RESID 54 (I): N 111.878 111.878 110.449 1.429 RESID 54 (I): HA 4.236 4.236 4.554 -0.318 RESID 54 (I): C 173.609 173.609 174.064 -0.455 RESID 54 (I): CA 58.820 58.820 58.949 -0.129 RESID 54 (I): CB 42.140 42.140 41.279 0.861 RESID 54 (I): H 6.595 6.595 7.143 -0.548 RESID 55 (A): N 127.849 127.849 123.336 4.513 RESID 55 (A): HA 4.454 4.454 4.640 -0.186 RESID 55 (A): CA 49.690 49.690 50.183 -0.493 RESID 55 (A): CB 17.520 17.520 18.214 -0.694 RESID 55 (A): H 8.311 8.311 8.437 -0.126 RESID 56 (P): HA 4.403 4.403 4.574 -0.171 RESID 56 (P): C 178.244 178.244 176.755 1.489 RESID 56 (P): CA 62.480 62.480 62.605 -0.125 RESID 56 (P): CB 31.720 31.720 32.563 -0.843 RESID 57 (L): N 123.933 123.933 121.508 2.425 RESID 57 (L): HA 4.342 4.342 4.835 -0.493 RESID 57 (L): CA 53.100 53.100 52.277 0.823 RESID 57 (L): CB 41.890 41.890 42.177 -0.287 RESID 57 (L): H 8.136 8.136 8.600 -0.464 RESID 58 (P): HA 4.433 4.433 4.507 -0.074 RESID 58 (P): C 177.146 177.146 176.510 0.636 RESID 58 (P): CA 62.420 62.420 62.367 0.052 RESID 58 (P): CB 32.150 32.150 32.646 -0.496 RESID 59 (D): N 121.433 121.433 120.796 0.637 RESID 59 (D): HA 4.229 4.229 4.367 -0.138 RESID 59 (D): CA 57.250 57.250 56.975 0.275 RESID 59 (D): CB 40.110 40.110 40.483 -0.373 RESID 59 (D): H 8.536 8.536 8.658 -0.121 RESID 60 (S): HA 4.202 4.202 4.333 -0.131 RESID 60 (S): C 175.189 175.189 174.788 0.401 RESID 60 (S): CA 59.140 59.140 60.459 -1.319 RESID 60 (S): CB 62.680 62.680 63.268 -0.588 RESID 61 (K): N 121.599 121.599 119.850 1.749 RESID 61 (K): HA 4.512 4.512 4.395 0.117 RESID 61 (K): C 174.153 174.153 175.305 -1.152 RESID 61 (K): CA 54.570 54.570 54.459 0.111 RESID 61 (K): CB 33.640 33.640 32.715 0.925 RESID 61 (K): H 7.872 7.872 7.614 0.258 RESID 62 (L): N 119.895 119.895 123.446 -3.551 RESID 62 (L): HA 4.195 4.195 4.291 -0.096 RESID 62 (L): C 175.233 175.233 175.573 -0.340 RESID 62 (L): CA 54.070 54.070 54.123 -0.053 RESID 62 (L): CB 40.470 40.470 39.805 0.665 RESID 62 (L): H 7.075 7.075 7.122 -0.047 RESID 63 (D): N 121.708 121.708 123.219 -1.511 RESID 63 (D): HA 4.581 4.581 4.810 -0.229 RESID 63 (D): CA 52.240 52.240 53.180 -0.940 RESID 63 (D): CB 42.730 42.730 44.394 -1.664 RESID 63 (D): H 7.908 7.908 7.645 0.263 RESID 64 (G): C 175.347 175.347 175.518 -0.171 RESID 64 (G): CA 48.060 48.060 47.515 0.545 RESID 65 (A): N 122.874 122.874 124.151 -1.277 RESID 65 (A): HA 4.053 4.053 3.894 0.159 RESID 65 (A): C 180.939 180.939 179.501 1.438 RESID 65 (A): CA 55.500 55.500 55.055 0.445 RESID 65 (A): CB 18.220 18.220 18.617 -0.397 RESID 65 (A): H 8.153 8.153 7.824 0.329 RESID 66 (N): N 118.152 118.152 116.401 1.751 RESID 66 (N): HA 4.462 4.462 4.514 -0.052 RESID 66 (N): C 178.595 178.595 177.561 1.034 RESID 66 (N): CA 56.670 56.670 55.922 0.748 RESID 66 (N): CB 39.540 39.540 38.626 0.914 RESID 66 (N): H 8.283 8.283 7.729 0.554 RESID 67 (I): N 121.247 121.247 121.323 -0.076 RESID 67 (I): HA 3.124 3.124 3.449 -0.325 RESID 67 (I): C 177.612 177.612 177.651 -0.039 RESID 67 (I): CA 66.410 66.410 63.513 2.897 RESID 67 (I): CB 37.970 37.970 36.657 1.313 RESID 67 (I): H 8.275 8.275 8.280 -0.005 RESID 68 (K): N 118.049 118.049 118.683 -0.634 RESID 68 (K): HA 3.656 3.656 3.896 -0.240 RESID 68 (K): C 177.620 177.620 178.812 -1.192 RESID 68 (K): CA 61.490 61.490 60.056 1.434 RESID 68 (K): CB 32.330 32.330 32.089 0.241 RESID 68 (K): H 8.213 8.213 8.029 0.184 RESID 69 (H): N 116.537 116.537 119.151 -2.614 RESID 69 (H): HA 4.323 4.323 4.478 -0.155 RESID 69 (H): C 176.751 176.751 177.604 -0.853 RESID 69 (H): CA 59.570 59.570 59.430 0.140 RESID 69 (H): CB 29.700 29.700 30.257 -0.557 RESID 69 (H): H 7.647 7.647 7.549 0.098 RESID 70 (R): N 116.723 116.723 119.257 -2.534 RESID 70 (R): HA 4.064 4.064 4.098 -0.034 RESID 70 (R): C 179.701 179.701 179.085 0.616 RESID 70 (R): CA 58.210 58.210 58.804 -0.594 RESID 70 (R): CB 29.360 29.360 29.789 -0.429 RESID 70 (R): H 7.866 7.866 7.925 -0.059 RESID 71 (L): N 119.613 119.613 118.857 0.756 RESID 71 (L): HA 4.199 4.199 4.236 -0.037 RESID 71 (L): C 178.226 178.226 178.885 -0.659 RESID 71 (L): CA 58.170 58.170 57.973 0.197 RESID 71 (L): CB 41.910 41.910 41.327 0.583 RESID 71 (L): H 8.388 8.388 8.113 0.275 RESID 72 (A): N 121.292 121.292 122.590 -1.298 RESID 72 (A): HA 3.918 3.918 4.065 -0.147 RESID 72 (A): C 179.113 179.113 179.755 -0.642 RESID 72 (A): CA 55.500 55.500 55.086 0.414 RESID 72 (A): CB 18.900 18.900 18.522 0.378 RESID 72 (A): H 8.411 8.411 8.100 0.311 RESID 73 (L): N 117.024 117.024 118.338 -1.314 RESID 73 (L): HA 3.918 3.918 4.190 -0.272 RESID 73 (L): C 179.710 179.710 179.039 0.671 RESID 73 (L): CA 57.870 57.870 58.588 -0.718 RESID 73 (L): CB 42.720 42.720 41.712 1.008 RESID 73 (L): H 8.106 8.106 7.908 0.198 RESID 74 (W): N 121.106 121.106 122.331 -1.225 RESID 74 (W): HA 4.360 4.360 4.257 0.103 RESID 74 (W): C 177.989 177.989 178.323 -0.334 RESID 74 (W): CA 60.570 60.570 61.478 -0.908 RESID 74 (W): CB 27.690 27.690 29.223 -1.533 RESID 74 (W): H 7.947 7.947 8.156 -0.209 RESID 75 (I): N 117.678 117.678 119.280 -1.602 RESID 75 (I): HA 3.415 3.415 2.987 0.428 RESID 75 (I): C 176.839 176.839 176.907 -0.068 RESID 75 (I): CA 59.300 59.300 61.851 -2.551 RESID 75 (I): CB 37.250 37.250 37.634 -0.384 RESID 75 (I): H 7.945 7.945 8.095 -0.150 RESID 76 (H): N 122.324 122.324 119.883 2.441 RESID 76 (H): HA 3.737 3.737 4.204 -0.467 RESID 76 (H): C 178.042 178.042 176.391 1.651 RESID 76 (H): CA 61.490 61.490 58.652 2.838 RESID 76 (H): CB 31.860 31.860 30.303 1.557 RESID 76 (H): H 8.422 8.422 7.862 0.560 RESID 77 (A): N 118.024 118.024 119.658 -1.634 RESID 77 (A): HA 3.961 3.961 4.275 -0.314 RESID 77 (A): C 177.893 177.893 177.902 -0.009 RESID 77 (A): CA 53.810 53.810 53.385 0.425 RESID 77 (A): CB 18.620 18.620 18.930 -0.310 RESID 77 (A): H 7.552 7.552 7.552 -0.000 RESID 78 (A): N 118.242 118.242 120.168 -1.926 RESID 78 (A): HA 4.107 4.107 4.018 0.089 RESID 78 (A): C 178.165 178.165 177.576 0.589 RESID 78 (A): CA 51.990 51.990 52.657 -0.667 RESID 78 (A): CB 19.180 19.180 18.540 0.641 RESID 78 (A): H 7.040 7.040 7.434 -0.394 RESID 79 (L): N 119.780 119.780 120.384 -0.604 RESID 79 (L): HA 4.254 4.254 4.529 -0.275 RESID 79 (L): CA 53.130 53.130 52.071 1.059 RESID 79 (L): CB 41.410 41.410 41.729 -0.319 RESID 79 (L): H 7.160 7.160 7.596 -0.436 RESID 80 (P): HA 4.413 4.413 4.229 0.184 RESID 80 (P): C 176.769 176.769 177.197 -0.428 RESID 80 (P): CA 62.450 62.450 64.613 -2.163 RESID 80 (P): CB 32.310 32.310 31.957 0.353 RESID 81 (D): N 119.094 119.094 114.514 4.580 RESID 81 (D): HA 4.162 4.162 4.436 -0.274 RESID 81 (D): CA 56.610 56.610 54.128 2.482 RESID 81 (D): CB 40.460 40.460 40.960 -0.500 RESID 81 (D): H 8.403 8.403 8.062 0.341 RESID 83 (D): HA 4.584 4.584 4.921 -0.337 RESID 83 (D): CA 53.400 53.400 51.015 2.385 RESID 83 (D): CB 38.730 38.730 42.736 -4.006 RESID 84 (P): HA 4.365 4.365 4.577 -0.212 RESID 84 (P): C 177.462 177.462 176.460 1.002 RESID 84 (P): CA 64.600 64.600 63.343 1.257 RESID 84 (P): CB 32.600 32.600 32.377 0.223 RESID 85 (L): N 118.299 118.299 114.335 3.964 RESID 85 (L): HA 4.320 4.320 3.976 0.344 RESID 85 (L): C 176.655 176.655 176.664 -0.009 RESID 85 (L): CA 54.450 54.450 55.851 -1.401 RESID 85 (L): CB 41.730 41.730 40.200 1.530 RESID 85 (L): H 9.312 9.312 8.040 1.272 N HA C CA CB H RESID 4 (T): ----- -0.138 ----- -1.431 0.904 ----- RESID 5 (A): ----- -0.152 0.088 0.928 -0.207 ----- RESID 6 (K): -1.713 -0.015 ----- -0.974 0.660 -0.033 RESID 7 (L): -0.085 -0.176 ----- -0.245 -2.662 0.451 RESID 9 (N): ----- 0.225 0.119 0.502 0.326 ----- RESID 10 (E): -1.428 -0.188 -0.257 2.279 0.268 -0.884 RESID 11 (E): -1.502 -0.001 0.884 0.551 -0.293 0.043 RESID 12 (K): 1.138 -0.061 0.560 0.382 0.630 -0.099 RESID 13 (L): 1.669 -0.076 0.061 0.348 0.028 0.595 RESID 14 (V): -0.679 -0.238 -0.794 0.977 0.373 0.296 RESID 15 (K): -1.561 -0.043 0.308 0.228 0.513 -0.455 RESID 16 (K): 0.277 0.118 -0.447 -0.465 -0.459 -0.210 RESID 17 (A): 0.498 -0.302 0.696 0.655 0.784 1.005 RESID 18 (L): -2.486 0.129 1.693 0.309 -0.315 0.433 RESID 19 (E): 2.513 -0.041 -0.262 0.286 0.261 0.121 RESID 20 (I): 1.552 -0.162 0.440 -0.094 0.299 0.012 RESID 21 (G): 2.365 ----- -1.116 -0.034 ----- 1.073 RESID 22 (G): -3.580 ----- 0.613 0.266 ----- 0.093 RESID 23 (K): 2.319 -0.039 0.268 1.089 0.178 -0.431 RESID 24 (M): -0.101 -0.105 0.273 -0.138 1.157 -0.066 RESID 25 (A): 0.214 -0.325 0.751 0.547 -0.264 0.283 RESID 26 (K): 0.202 -0.131 1.496 -0.293 -0.288 0.072 RESID 27 (M): 2.094 -0.015 -0.876 0.398 -0.349 0.212 RESID 28 (Q): -0.256 0.121 -1.728 -1.145 -0.579 -0.627 RESID 29 (G): 1.807 ----- 1.243 0.827 ----- -0.020 RESID 30 (F): 1.908 -0.272 ----- 0.726 -3.044 0.334 RESID 31 (D): ----- -0.217 -0.051 -1.112 -0.528 ----- RESID 32 (L): -3.303 -0.012 ----- -0.477 -1.057 -0.286 RESID 34 (Q): ----- -0.156 -1.528 -1.505 0.989 ----- RESID 35 (S): -7.101 -0.068 ----- -4.690 2.330 -0.867 RESID 36 (P): ----- 0.463 ----- -1.725 2.885 ----- RESID 38 (P): ----- -0.144 1.521 1.421 0.480 ----- RESID 39 (V): 2.596 -0.274 0.263 0.486 0.864 -1.552 RESID 40 (R): 2.264 -0.298 -0.664 0.014 0.694 0.130 RESID 41 (V): -1.898 -0.184 -0.693 -0.621 0.874 0.782 RESID 42 (K): -1.678 -0.150 -1.534 1.068 -0.214 0.065 RESID 43 (A): -2.469 0.011 0.615 0.010 1.062 0.334 RESID 44 (V): -0.004 -0.141 -0.482 0.265 -0.438 -0.223 RESID 45 (Y): -1.199 -0.175 -1.968 0.042 0.542 0.044 RESID 46 (L): 0.322 -0.149 1.108 0.110 -0.056 0.739 RESID 47 (F): 0.414 0.064 -0.817 -0.548 -0.321 -0.082 RESID 48 (L): 0.850 0.140 0.976 -0.391 0.074 0.058 RESID 49 (V): 2.687 0.004 2.573 -0.327 0.075 0.162 RESID 50 (D): 3.802 -0.072 0.458 0.754 -0.636 0.130 RESID 51 (A): 0.689 -0.204 0.274 0.030 -0.832 0.580 RESID 52 (K): -1.205 0.017 -0.783 -0.277 -0.760 0.430 RESID 53 (Q): -0.445 -0.130 -0.715 -1.342 0.569 0.094 RESID 54 (I): 1.429 -0.318 -0.455 -0.129 0.861 -0.548 RESID 55 (A): 4.513 -0.186 ----- -0.493 -0.694 -0.126 RESID 56 (P): ----- -0.171 1.489 -0.125 -0.843 ----- RESID 57 (L): 2.425 -0.493 ----- 0.823 -0.287 -0.464 RESID 58 (P): ----- -0.074 0.636 0.052 -0.496 ----- RESID 59 (D): 0.637 -0.138 ----- 0.275 -0.373 -0.121 RESID 60 (S): ----- -0.131 0.401 -1.319 -0.588 ----- RESID 61 (K): 1.749 0.117 -1.152 0.111 0.925 0.258 RESID 62 (L): -3.551 -0.096 -0.340 -0.053 0.665 -0.047 RESID 63 (D): -1.511 -0.229 ----- -0.940 -1.664 0.263 RESID 64 (G): ----- ----- -0.171 0.545 ----- ----- RESID 65 (A): -1.277 0.159 1.438 0.445 -0.397 0.329 RESID 66 (N): 1.751 -0.052 1.034 0.748 0.914 0.554 RESID 67 (I): -0.076 -0.325 -0.039 2.897 1.313 -0.005 RESID 68 (K): -0.634 -0.240 -1.192 1.434 0.241 0.184 RESID 69 (H): -2.614 -0.155 -0.853 0.140 -0.557 0.098 RESID 70 (R): -2.534 -0.034 0.616 -0.594 -0.429 -0.059 RESID 71 (L): 0.756 -0.037 -0.659 0.197 0.583 0.275 RESID 72 (A): -1.298 -0.147 -0.642 0.414 0.378 0.311 RESID 73 (L): -1.314 -0.272 0.671 -0.718 1.008 0.198 RESID 74 (W): -1.225 0.103 -0.334 -0.908 -1.533 -0.209 RESID 75 (I): -1.602 0.428 -0.068 -2.551 -0.384 -0.150 RESID 76 (H): 2.441 -0.467 1.651 2.838 1.557 0.560 RESID 77 (A): -1.634 -0.314 -0.009 0.425 -0.310 -0.000 RESID 78 (A): -1.926 0.089 0.589 -0.667 0.641 -0.394 RESID 79 (L): -0.604 -0.275 ----- 1.059 -0.319 -0.436 RESID 80 (P): ----- 0.184 -0.428 -2.163 0.353 ----- RESID 81 (D): 4.580 -0.274 ----- 2.482 -0.500 0.341 RESID 83 (D): ----- -0.337 ----- 2.385 -4.006 ----- RESID 84 (P): ----- -0.212 1.002 1.257 0.223 ----- RESID 85 (L): 3.964 0.344 -0.009 -1.401 1.530 1.272 DATA CS_STAT_INFO N RMS: 2.162 ppm Count: 64 Average Difference: -0.030 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 83 Average Difference: 0.073 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 64 Average Difference: -0.090 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 79 Average Difference: -0.051 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 75 Average Difference: -0.043 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 64 Average Difference: -0.075 +/- 0.463 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.551 -0.244 RESID 3 (K): CA 56.870 56.870 55.202 1.668 RESID 3 (K): CB 32.870 32.870 33.313 -0.443 RESID 4 (T): HA 4.217 4.217 4.039 0.178 RESID 4 (T): CA 61.800 61.800 64.471 -2.671 RESID 4 (T): CB 70.020 70.020 69.045 0.975 RESID 5 (A): HA 4.205 4.205 4.422 -0.217 RESID 5 (A): C 177.085 177.085 175.888 1.197 RESID 5 (A): CA 52.940 52.940 52.066 0.874 RESID 5 (A): CB 19.350 19.350 19.755 -0.405 RESID 6 (K): N 120.316 120.316 118.657 1.659 RESID 6 (K): HA 4.243 4.243 4.630 -0.387 RESID 6 (K): CA 56.140 56.140 55.848 0.292 RESID 6 (K): CB 33.290 33.290 35.802 -2.512 RESID 6 (K): H 8.035 8.035 8.302 -0.267 RESID 7 (L): N 124.900 124.900 122.144 2.756 RESID 7 (L): HA 4.253 4.253 4.262 -0.009 RESID 7 (L): CA 54.870 54.870 55.465 -0.595 RESID 7 (L): CB 42.380 42.380 42.420 -0.040 RESID 7 (L): H 8.782 8.782 8.417 0.365 RESID 9 (N): HA 4.706 4.706 4.371 0.335 RESID 9 (N): C 175.856 175.856 176.324 -0.468 RESID 9 (N): CA 53.800 53.800 53.255 0.545 RESID 9 (N): CB 38.010 38.010 39.166 -1.155 RESID 10 (E): N 119.396 119.396 122.483 -3.087 RESID 10 (E): HA 3.655 3.655 3.826 -0.171 RESID 10 (E): C 177.454 177.454 177.510 -0.056 RESID 10 (E): CA 61.660 61.660 59.109 2.551 RESID 10 (E): CB 29.900 29.900 29.806 0.094 RESID 10 (E): H 7.922 7.922 8.879 -0.957 RESID 11 (E): N 117.048 117.048 117.950 -0.902 RESID 11 (E): HA 3.991 3.991 4.025 -0.034 RESID 11 (E): C 179.727 179.727 179.223 0.504 RESID 11 (E): CA 60.120 60.120 59.355 0.765 RESID 11 (E): CB 29.020 29.020 28.813 0.207 RESID 11 (E): H 8.725 8.725 8.683 0.042 RESID 12 (K): N 118.908 118.908 118.383 0.525 RESID 12 (K): HA 4.014 4.014 4.092 -0.078 RESID 12 (K): C 179.947 179.947 178.954 0.993 RESID 12 (K): CA 59.570 59.570 58.451 1.119 RESID 12 (K): CB 32.960 32.960 31.997 0.963 RESID 12 (K): H 7.659 7.659 7.655 0.004 RESID 13 (L): N 121.257 121.257 119.466 1.791 RESID 13 (L): HA 4.019 4.019 4.121 -0.102 RESID 13 (L): C 178.691 178.691 178.885 -0.194 RESID 13 (L): CA 58.040 58.040 57.730 0.310 RESID 13 (L): CB 41.460 41.460 41.537 -0.077 RESID 13 (L): H 8.094 8.094 7.577 0.517 RESID 14 (V): N 120.164 120.164 120.932 -0.768 RESID 14 (V): HA 3.388 3.388 3.609 -0.221 RESID 14 (V): C 177.550 177.550 178.438 -0.888 RESID 14 (V): CA 67.610 67.610 66.620 0.990 RESID 14 (V): CB 31.250 31.250 30.846 0.404 RESID 14 (V): H 8.730 8.730 8.312 0.418 RESID 15 (K): N 117.870 117.870 119.317 -1.447 RESID 15 (K): HA 3.882 3.882 4.001 -0.119 RESID 15 (K): C 179.385 179.385 179.036 0.349 RESID 15 (K): CA 60.530 60.530 59.811 0.719 RESID 15 (K): CB 32.570 32.570 32.122 0.448 RESID 15 (K): H 7.573 7.573 7.905 -0.332 RESID 16 (K): N 119.844 119.844 120.087 -0.243 RESID 16 (K): HA 4.219 4.219 4.395 -0.176 RESID 16 (K): C 178.033 178.033 178.347 -0.314 RESID 16 (K): CA 58.240 58.240 58.336 -0.096 RESID 16 (K): CB 31.580 31.580 32.100 -0.520 RESID 16 (K): H 7.686 7.686 7.914 -0.228 RESID 17 (A): N 122.170 122.170 121.891 0.279 RESID 17 (A): HA 4.217 4.217 4.513 -0.296 RESID 17 (A): C 180.658 180.658 179.801 0.857 RESID 17 (A): CA 55.640 55.640 54.938 0.702 RESID 17 (A): CB 19.320 19.320 18.502 0.819 RESID 17 (A): H 8.899 8.899 7.850 1.049 RESID 18 (L): N 116.351 116.351 118.875 -2.524 RESID 18 (L): HA 4.084 4.084 3.919 0.165 RESID 18 (L): C 180.429 180.429 178.797 1.632 RESID 18 (L): CA 57.930 57.930 57.717 0.213 RESID 18 (L): CB 41.210 41.210 41.497 -0.287 RESID 18 (L): H 8.572 8.572 7.993 0.579 RESID 19 (E): N 121.497 121.497 119.372 2.125 RESID 19 (E): HA 4.068 4.068 4.043 0.025 RESID 19 (E): C 179.411 179.411 179.582 -0.171 RESID 19 (E): CA 59.500 59.500 59.459 0.041 RESID 19 (E): CB 29.740 29.740 29.700 0.040 RESID 19 (E): H 7.889 7.889 7.710 0.179 RESID 20 (I): N 120.536 120.536 118.934 1.602 RESID 20 (I): HA 3.859 3.859 3.994 -0.135 RESID 20 (I): C 179.227 179.227 178.851 0.376 RESID 20 (I): CA 63.780 63.780 63.833 -0.053 RESID 20 (I): CB 37.140 37.140 36.868 0.272 RESID 20 (I): H 8.805 8.805 8.570 0.235 RESID 21 (G): N 109.481 109.481 107.152 2.329 RESID 21 (G): C 175.075 175.075 176.144 -1.069 RESID 21 (G): CA 47.470 47.470 47.433 0.037 RESID 21 (G): H 9.513 9.513 8.469 1.044 RESID 22 (G): N 106.770 106.770 110.341 -3.571 RESID 22 (G): C 176.462 176.462 175.778 0.684 RESID 22 (G): CA 47.070 47.070 46.732 0.338 RESID 22 (G): H 7.967 7.967 7.882 0.085 RESID 23 (K): N 123.825 123.825 122.178 1.647 RESID 23 (K): HA 4.082 4.082 4.111 -0.029 RESID 23 (K): C 178.928 178.928 178.835 0.093 RESID 23 (K): CA 59.680 59.680 58.567 1.113 RESID 23 (K): CB 32.070 32.070 31.779 0.291 RESID 23 (K): H 7.718 7.718 8.027 -0.309 RESID 24 (M): N 120.113 120.113 119.715 0.398 RESID 24 (M): HA 4.030 4.030 4.156 -0.126 RESID 24 (M): C 178.340 178.340 178.141 0.199 RESID 24 (M): CA 59.510 59.510 59.395 0.114 RESID 24 (M): CB 33.840 33.840 32.591 1.249 RESID 24 (M): H 8.337 8.337 8.165 0.172 RESID 25 (A): N 120.985 120.985 121.237 -0.252 RESID 25 (A): HA 3.186 3.186 3.335 -0.149 RESID 25 (A): C 179.885 179.885 179.161 0.724 RESID 25 (A): CA 55.440 55.440 54.824 0.616 RESID 25 (A): CB 16.990 16.990 17.103 -0.113 RESID 25 (A): H 7.698 7.698 7.484 0.214 RESID 26 (K): N 119.895 119.895 119.595 0.300 RESID 26 (K): HA 4.148 4.148 4.267 -0.119 RESID 26 (K): C 181.263 181.263 179.848 1.415 RESID 26 (K): CA 58.890 58.890 59.184 -0.294 RESID 26 (K): CB 32.060 32.060 32.377 -0.317 RESID 26 (K): H 7.826 7.826 7.697 0.129 RESID 27 (M): N 119.293 119.293 117.275 2.018 RESID 27 (M): HA 4.203 4.203 4.247 -0.044 RESID 27 (M): C 177.708 177.708 178.508 -0.800 RESID 27 (M): CA 58.470 58.470 58.106 0.364 RESID 27 (M): CB 32.330 32.330 32.729 -0.399 RESID 27 (M): H 8.154 8.154 7.926 0.228 RESID 28 (Q): N 116.076 116.076 116.210 -0.134 RESID 28 (Q): HA 4.390 4.390 4.328 0.062 RESID 28 (Q): C 175.364 175.364 177.055 -1.691 RESID 28 (Q): CA 55.610 55.610 56.533 -0.923 RESID 28 (Q): CB 29.260 29.260 29.904 -0.644 RESID 28 (Q): H 7.419 7.419 8.120 -0.701 RESID 29 (G): N 106.674 106.674 106.141 0.533 RESID 29 (G): C 174.021 174.021 172.770 1.251 RESID 29 (G): CA 45.490 45.490 44.745 0.745 RESID 29 (G): H 7.737 7.737 7.824 -0.087 RESID 30 (F): N 120.626 120.626 119.194 1.432 RESID 30 (F): HA 4.555 4.555 4.743 -0.188 RESID 30 (F): CA 57.080 57.080 56.828 0.252 RESID 30 (F): CB 39.900 39.900 43.194 -3.294 RESID 30 (F): H 8.084 8.084 7.745 0.339 RESID 31 (D): HA 4.640 4.640 4.882 -0.242 RESID 31 (D): C 174.873 174.873 174.952 -0.079 RESID 31 (D): CA 53.150 53.150 53.878 -0.728 RESID 31 (D): CB 41.020 41.020 41.252 -0.232 RESID 32 (L): N 123.295 123.295 125.752 -2.457 RESID 32 (L): HA 4.532 4.532 4.637 -0.105 RESID 32 (L): CA 52.330 52.330 52.947 -0.617 RESID 32 (L): CB 40.880 40.880 41.794 -0.914 RESID 32 (L): H 8.122 8.122 8.050 0.072 RESID 34 (Q): HA 4.089 4.089 4.265 -0.176 RESID 34 (Q): C 175.224 175.224 175.745 -0.521 RESID 34 (Q): CA 55.610 55.610 55.228 0.382 RESID 34 (Q): CB 30.150 30.150 28.836 1.314 RESID 35 (S): N 111.628 111.628 116.591 -4.963 RESID 35 (S): HA 4.291 4.291 4.349 -0.058 RESID 35 (S): CA 56.170 56.170 57.725 -1.555 RESID 35 (S): CB 63.830 63.830 62.852 0.978 RESID 35 (S): H 7.546 7.546 7.795 -0.249 RESID 36 (P): HA 4.937 4.937 4.094 0.843 RESID 36 (P): CA 62.600 62.600 65.596 -2.996 RESID 36 (P): CB 35.120 35.120 32.044 3.076 RESID 38 (P): HA 4.243 4.243 4.418 -0.175 RESID 38 (P): C 179.736 179.736 178.281 1.455 RESID 38 (P): CA 66.740 66.740 65.598 1.142 RESID 38 (P): CB 31.440 31.440 31.182 0.258 RESID 39 (V): N 117.011 117.011 115.804 1.207 RESID 39 (V): HA 3.641 3.641 3.858 -0.217 RESID 39 (V): C 177.498 177.498 177.802 -0.304 RESID 39 (V): CA 65.150 65.150 65.459 -0.309 RESID 39 (V): CB 32.160 32.160 31.232 0.928 RESID 39 (V): H 6.494 6.494 8.171 -1.677 RESID 40 (R): N 122.921 122.921 120.401 2.520 RESID 40 (R): HA 3.872 3.872 4.125 -0.253 RESID 40 (R): C 178.059 178.059 178.911 -0.852 RESID 40 (R): CA 59.570 59.570 59.198 0.372 RESID 40 (R): CB 30.520 30.520 30.218 0.302 RESID 40 (R): H 7.654 7.654 7.396 0.258 RESID 41 (V): N 117.659 117.659 120.238 -2.579 RESID 41 (V): HA 3.431 3.431 3.594 -0.163 RESID 41 (V): C 177.076 177.076 177.714 -0.638 RESID 41 (V): CA 66.240 66.240 66.884 -0.644 RESID 41 (V): CB 32.260 32.260 31.603 0.657 RESID 41 (V): H 8.429 8.429 7.874 0.555 RESID 42 (K): N 117.870 117.870 119.418 -1.548 RESID 42 (K): HA 3.880 3.880 4.106 -0.226 RESID 42 (K): C 177.181 177.181 178.449 -1.268 RESID 42 (K): CA 60.110 60.110 59.318 0.792 RESID 42 (K): CB 31.860 31.860 32.482 -0.622 RESID 42 (K): H 7.442 7.442 8.121 -0.679 RESID 43 (A): N 119.434 119.434 122.916 -3.482 RESID 43 (A): HA 4.117 4.117 4.093 0.024 RESID 43 (A): C 180.745 180.745 180.005 0.740 RESID 43 (A): CA 55.110 55.110 55.248 -0.138 RESID 43 (A): CB 19.260 19.260 18.052 1.208 RESID 43 (A): H 8.244 8.244 7.901 0.344 RESID 44 (V): N 118.947 118.947 118.346 0.601 RESID 44 (V): HA 3.450 3.450 3.756 -0.306 RESID 44 (V): C 176.874 176.874 177.692 -0.818 RESID 44 (V): CA 67.180 67.180 66.269 0.911 RESID 44 (V): CB 31.320 31.320 30.896 0.424 RESID 44 (V): H 8.075 8.075 7.940 0.135 RESID 45 (Y): N 119.902 119.902 122.010 -2.108 RESID 45 (Y): HA 3.785 3.785 3.982 -0.197 RESID 45 (Y): C 175.250 175.250 177.423 -2.173 RESID 45 (Y): CA 61.790 61.790 62.044 -0.254 RESID 45 (Y): CB 38.770 38.770 38.193 0.577 RESID 45 (Y): H 7.826 7.826 7.674 0.152 RESID 46 (L): N 118.684 118.684 118.738 -0.054 RESID 46 (L): HA 3.413 3.413 3.559 -0.146 RESID 46 (L): C 179.938 179.938 179.104 0.834 RESID 46 (L): CA 57.750 57.750 57.673 0.077 RESID 46 (L): CB 41.470 41.470 41.591 -0.121 RESID 46 (L): H 8.688 8.688 8.473 0.215 RESID 47 (F): N 120.305 120.305 119.826 0.479 RESID 47 (F): HA 3.939 3.939 3.789 0.150 RESID 47 (F): C 176.242 176.242 177.110 -0.868 RESID 47 (F): CA 60.560 60.560 61.083 -0.523 RESID 47 (F): CB 38.440 38.440 38.669 -0.229 RESID 47 (F): H 7.775 7.775 7.848 -0.073 RESID 48 (L): N 119.959 119.959 118.269 1.690 RESID 48 (L): HA 3.183 3.183 3.147 0.036 RESID 48 (L): C 179.639 179.639 178.409 1.230 RESID 48 (L): CA 57.160 57.160 57.424 -0.264 RESID 48 (L): CB 41.200 41.200 41.134 0.066 RESID 48 (L): H 7.987 7.987 7.812 0.175 RESID 49 (V): N 121.927 121.927 120.492 1.435 RESID 49 (V): HA 3.696 3.696 3.776 -0.080 RESID 49 (V): C 181.018 181.018 178.964 2.054 RESID 49 (V): CA 65.440 65.440 65.990 -0.550 RESID 49 (V): CB 31.500 31.500 31.273 0.228 RESID 49 (V): H 7.922 7.922 7.871 0.051 RESID 50 (D): N 124.825 124.825 121.576 3.249 RESID 50 (D): HA 4.190 4.190 4.338 -0.148 RESID 50 (D): C 177.577 177.577 177.148 0.429 RESID 50 (D): CA 57.440 57.440 56.881 0.559 RESID 50 (D): CB 40.250 40.250 40.322 -0.072 RESID 50 (D): H 7.788 7.788 7.734 0.054 RESID 51 (A): N 119.113 119.113 118.792 0.321 RESID 51 (A): HA 4.053 4.053 4.161 -0.108 RESID 51 (A): C 176.400 176.400 176.394 0.006 RESID 51 (A): CA 51.660 51.660 51.733 -0.073 RESID 51 (A): CB 17.930 17.930 18.446 -0.516 RESID 51 (A): H 7.858 7.858 7.227 0.631 RESID 52 (K): N 113.679 113.679 114.785 -1.106 RESID 52 (K): HA 3.946 3.946 3.880 0.066 RESID 52 (K): C 176.225 176.225 176.574 -0.349 RESID 52 (K): CA 56.980 56.980 57.343 -0.363 RESID 52 (K): CB 28.130 28.130 28.956 -0.826 RESID 52 (K): H 7.770 7.770 7.376 0.394 RESID 53 (Q): N 114.999 114.999 115.936 -0.937 RESID 53 (Q): HA 4.097 4.097 4.357 -0.260 RESID 53 (Q): C 175.400 175.400 176.310 -0.910 RESID 53 (Q): CA 56.290 56.290 57.118 -0.828 RESID 53 (Q): CB 30.110 30.110 29.945 0.165 RESID 53 (Q): H 8.171 8.171 8.122 0.049 RESID 54 (I): N 111.878 111.878 111.660 0.218 RESID 54 (I): HA 4.236 4.236 4.584 -0.348 RESID 54 (I): C 173.609 173.609 174.269 -0.660 RESID 54 (I): CA 58.820 58.820 59.051 -0.231 RESID 54 (I): CB 42.140 42.140 41.145 0.995 RESID 54 (I): H 6.595 6.595 7.209 -0.614 RESID 55 (A): N 127.849 127.849 122.991 4.858 RESID 55 (A): HA 4.454 4.454 4.707 -0.253 RESID 55 (A): CA 49.690 49.690 49.631 0.059 RESID 55 (A): CB 17.520 17.520 18.862 -1.342 RESID 55 (A): H 8.311 8.311 8.417 -0.106 RESID 56 (P): HA 4.403 4.403 4.560 -0.157 RESID 56 (P): C 178.244 178.244 176.342 1.902 RESID 56 (P): CA 62.480 62.480 62.569 -0.089 RESID 56 (P): CB 31.720 31.720 31.708 0.012 RESID 57 (L): N 123.933 123.933 127.171 -3.238 RESID 57 (L): HA 4.342 4.342 4.624 -0.282 RESID 57 (L): CA 53.100 53.100 53.056 0.044 RESID 57 (L): CB 41.890 41.890 41.273 0.617 RESID 57 (L): H 8.136 8.136 8.340 -0.204 RESID 58 (P): HA 4.433 4.433 4.557 -0.124 RESID 58 (P): C 177.146 177.146 176.841 0.305 RESID 58 (P): CA 62.420 62.420 62.089 0.331 RESID 58 (P): CB 32.150 32.150 32.816 -0.665 RESID 59 (D): N 121.433 121.433 119.091 2.342 RESID 59 (D): HA 4.229 4.229 4.382 -0.153 RESID 59 (D): CA 57.250 57.250 56.716 0.534 RESID 59 (D): CB 40.110 40.110 40.490 -0.380 RESID 59 (D): H 8.536 8.536 8.611 -0.075 RESID 60 (S): HA 4.202 4.202 4.292 -0.090 RESID 60 (S): C 175.189 175.189 175.136 0.053 RESID 60 (S): CA 59.140 59.140 60.476 -1.336 RESID 60 (S): CB 62.680 62.680 63.264 -0.584 RESID 61 (K): N 121.599 121.599 119.408 2.191 RESID 61 (K): HA 4.512 4.512 4.414 0.098 RESID 61 (K): C 174.153 174.153 175.404 -1.251 RESID 61 (K): CA 54.570 54.570 54.768 -0.198 RESID 61 (K): CB 33.640 33.640 33.113 0.527 RESID 61 (K): H 7.872 7.872 7.584 0.288 RESID 62 (L): N 119.895 119.895 123.081 -3.186 RESID 62 (L): HA 4.195 4.195 4.266 -0.071 RESID 62 (L): C 175.233 175.233 175.220 0.013 RESID 62 (L): CA 54.070 54.070 54.147 -0.077 RESID 62 (L): CB 40.470 40.470 40.078 0.392 RESID 62 (L): H 7.075 7.075 7.326 -0.251 RESID 63 (D): N 121.708 121.708 123.492 -1.784 RESID 63 (D): HA 4.581 4.581 4.780 -0.199 RESID 63 (D): CA 52.240 52.240 53.182 -0.942 RESID 63 (D): CB 42.730 42.730 44.283 -1.554 RESID 63 (D): H 7.908 7.908 7.565 0.343 RESID 64 (G): C 175.347 175.347 175.454 -0.107 RESID 64 (G): CA 48.060 48.060 47.517 0.543 RESID 65 (A): N 122.874 122.874 123.698 -0.824 RESID 65 (A): HA 4.053 4.053 4.028 0.025 RESID 65 (A): C 180.939 180.939 179.537 1.402 RESID 65 (A): CA 55.500 55.500 54.733 0.767 RESID 65 (A): CB 18.220 18.220 18.710 -0.490 RESID 65 (A): H 8.153 8.153 7.891 0.262 RESID 66 (N): N 118.152 118.152 116.929 1.223 RESID 66 (N): HA 4.462 4.462 4.506 -0.044 RESID 66 (N): C 178.595 178.595 177.436 1.159 RESID 66 (N): CA 56.670 56.670 56.131 0.539 RESID 66 (N): CB 39.540 39.540 38.643 0.897 RESID 66 (N): H 8.283 8.283 7.689 0.594 RESID 67 (I): N 121.247 121.247 121.521 -0.274 RESID 67 (I): HA 3.124 3.124 3.473 -0.349 RESID 67 (I): C 177.612 177.612 177.659 -0.047 RESID 67 (I): CA 66.410 66.410 63.415 2.995 RESID 67 (I): CB 37.970 37.970 36.665 1.305 RESID 67 (I): H 8.275 8.275 8.316 -0.041 RESID 68 (K): N 118.049 118.049 118.674 -0.625 RESID 68 (K): HA 3.656 3.656 3.870 -0.214 RESID 68 (K): C 177.620 177.620 178.806 -1.186 RESID 68 (K): CA 61.490 61.490 60.043 1.447 RESID 68 (K): CB 32.330 32.330 32.074 0.256 RESID 68 (K): H 8.213 8.213 8.183 0.030 RESID 69 (H): N 116.537 116.537 118.958 -2.421 RESID 69 (H): HA 4.323 4.323 4.469 -0.146 RESID 69 (H): C 176.751 176.751 177.605 -0.854 RESID 69 (H): CA 59.570 59.570 59.764 -0.194 RESID 69 (H): CB 29.700 29.700 30.161 -0.461 RESID 69 (H): H 7.647 7.647 7.658 -0.011 RESID 70 (R): N 116.723 116.723 119.049 -2.326 RESID 70 (R): HA 4.064 4.064 4.113 -0.049 RESID 70 (R): C 179.701 179.701 179.056 0.645 RESID 70 (R): CA 58.210 58.210 58.727 -0.517 RESID 70 (R): CB 29.360 29.360 29.831 -0.471 RESID 70 (R): H 7.866 7.866 7.860 0.006 RESID 71 (L): N 119.613 119.613 118.683 0.930 RESID 71 (L): HA 4.199 4.199 4.172 0.027 RESID 71 (L): C 178.226 178.226 178.863 -0.637 RESID 71 (L): CA 58.170 58.170 57.907 0.263 RESID 71 (L): CB 41.910 41.910 41.201 0.709 RESID 71 (L): H 8.388 8.388 8.068 0.320 RESID 72 (A): N 121.292 121.292 122.830 -1.538 RESID 72 (A): HA 3.918 3.918 4.048 -0.130 RESID 72 (A): C 179.113 179.113 179.718 -0.605 RESID 72 (A): CA 55.500 55.500 55.041 0.459 RESID 72 (A): CB 18.900 18.900 18.465 0.434 RESID 72 (A): H 8.411 8.411 8.034 0.377 RESID 73 (L): N 117.024 117.024 118.488 -1.464 RESID 73 (L): HA 3.918 3.918 4.193 -0.275 RESID 73 (L): C 179.710 179.710 179.180 0.530 RESID 73 (L): CA 57.870 57.870 58.574 -0.704 RESID 73 (L): CB 42.720 42.720 41.631 1.089 RESID 73 (L): H 8.106 8.106 7.821 0.285 RESID 74 (W): N 121.106 121.106 122.142 -1.036 RESID 74 (W): HA 4.360 4.360 4.251 0.109 RESID 74 (W): C 177.989 177.989 178.199 -0.210 RESID 74 (W): CA 60.570 60.570 61.717 -1.147 RESID 74 (W): CB 27.690 27.690 29.313 -1.623 RESID 74 (W): H 7.947 7.947 7.990 -0.043 RESID 75 (I): N 117.678 117.678 118.596 -0.918 RESID 75 (I): HA 3.415 3.415 3.164 0.251 RESID 75 (I): C 176.839 176.839 177.438 -0.599 RESID 75 (I): CA 59.300 59.300 62.394 -3.094 RESID 75 (I): CB 37.250 37.250 37.654 -0.404 RESID 75 (I): H 7.945 7.945 8.001 -0.056 RESID 76 (H): N 122.324 122.324 120.378 1.946 RESID 76 (H): HA 3.737 3.737 4.117 -0.380 RESID 76 (H): C 178.042 178.042 176.854 1.188 RESID 76 (H): CA 61.490 61.490 59.114 2.376 RESID 76 (H): CB 31.860 31.860 30.365 1.495 RESID 76 (H): H 8.422 8.422 8.038 0.384 RESID 77 (A): N 118.024 118.024 120.256 -2.232 RESID 77 (A): HA 3.961 3.961 4.554 -0.593 RESID 77 (A): C 177.893 177.893 178.363 -0.470 RESID 77 (A): CA 53.810 53.810 53.740 0.070 RESID 77 (A): CB 18.620 18.620 18.669 -0.049 RESID 77 (A): H 7.552 7.552 7.812 -0.260 RESID 78 (A): N 118.242 118.242 121.305 -3.063 RESID 78 (A): HA 4.107 4.107 3.991 0.116 RESID 78 (A): C 178.165 178.165 177.770 0.395 RESID 78 (A): CA 51.990 51.990 53.339 -1.349 RESID 78 (A): CB 19.180 19.180 18.603 0.577 RESID 78 (A): H 7.040 7.040 7.305 -0.265 RESID 79 (L): N 119.780 119.780 120.209 -0.429 RESID 79 (L): HA 4.254 4.254 4.403 -0.149 RESID 79 (L): CA 53.130 53.130 52.753 0.377 RESID 79 (L): CB 41.410 41.410 41.651 -0.241 RESID 79 (L): H 7.160 7.160 7.597 -0.437 RESID 80 (P): HA 4.413 4.413 4.219 0.194 RESID 80 (P): C 176.769 176.769 177.458 -0.689 RESID 80 (P): CA 62.450 62.450 65.295 -2.845 RESID 80 (P): CB 32.310 32.310 31.913 0.397 RESID 81 (D): N 119.094 119.094 115.029 4.065 RESID 81 (D): HA 4.162 4.162 4.648 -0.486 RESID 81 (D): CA 56.610 56.610 54.137 2.473 RESID 81 (D): CB 40.460 40.460 41.041 -0.581 RESID 81 (D): H 8.403 8.403 8.621 -0.218 RESID 83 (D): HA 4.584 4.584 4.637 -0.053 RESID 83 (D): CA 53.400 53.400 53.983 -0.583 RESID 83 (D): CB 38.730 38.730 41.232 -2.502 RESID 84 (P): HA 4.365 4.365 4.467 -0.102 RESID 84 (P): C 177.462 177.462 176.445 1.017 RESID 84 (P): CA 64.600 64.600 63.864 0.736 RESID 84 (P): CB 32.600 32.600 32.234 0.366 RESID 85 (L): N 118.299 118.299 116.474 1.825 RESID 85 (L): HA 4.320 4.320 3.933 0.387 RESID 85 (L): C 176.655 176.655 176.370 0.285 RESID 85 (L): CA 54.450 54.450 55.401 -0.951 RESID 85 (L): CB 41.730 41.730 39.970 1.760 RESID 85 (L): H 9.312 9.312 7.912 1.400 N HA C CA CB H RESID 4 (T): ----- 0.178 ----- -2.671 0.975 ----- RESID 5 (A): ----- -0.217 1.197 0.874 -0.405 ----- RESID 6 (K): 1.659 -0.387 ----- 0.292 -2.512 -0.267 RESID 7 (L): 2.756 -0.009 ----- -0.595 -0.040 0.365 RESID 9 (N): ----- 0.335 -0.468 0.545 -1.155 ----- RESID 10 (E): -3.087 -0.171 -0.056 2.551 0.094 -0.957 RESID 11 (E): -0.902 -0.034 0.504 0.765 0.207 0.042 RESID 12 (K): 0.525 -0.078 0.993 1.119 0.963 0.004 RESID 13 (L): 1.791 -0.102 -0.194 0.310 -0.077 0.517 RESID 14 (V): -0.768 -0.221 -0.888 0.990 0.404 0.418 RESID 15 (K): -1.447 -0.119 0.349 0.719 0.448 -0.332 RESID 16 (K): -0.243 -0.176 -0.314 -0.096 -0.520 -0.228 RESID 17 (A): 0.279 -0.296 0.857 0.702 0.819 1.049 RESID 18 (L): -2.524 0.165 1.632 0.213 -0.287 0.579 RESID 19 (E): 2.125 0.025 -0.171 0.041 0.040 0.179 RESID 20 (I): 1.602 -0.135 0.376 -0.053 0.272 0.235 RESID 21 (G): 2.329 ----- -1.069 0.037 ----- 1.044 RESID 22 (G): -3.571 ----- 0.684 0.338 ----- 0.085 RESID 23 (K): 1.647 -0.029 0.093 1.113 0.291 -0.309 RESID 24 (M): 0.398 -0.126 0.199 0.114 1.249 0.172 RESID 25 (A): -0.252 -0.149 0.724 0.616 -0.113 0.214 RESID 26 (K): 0.300 -0.119 1.415 -0.294 -0.317 0.129 RESID 27 (M): 2.018 -0.044 -0.800 0.364 -0.399 0.228 RESID 28 (Q): -0.134 0.062 -1.691 -0.923 -0.644 -0.701 RESID 29 (G): 0.533 ----- 1.251 0.745 ----- -0.087 RESID 30 (F): 1.432 -0.188 ----- 0.252 -3.294 0.339 RESID 31 (D): ----- -0.242 -0.079 -0.728 -0.232 ----- RESID 32 (L): -2.457 -0.105 ----- -0.617 -0.914 0.072 RESID 34 (Q): ----- -0.176 -0.521 0.382 1.314 ----- RESID 35 (S): -4.963 -0.058 ----- -1.555 0.978 -0.249 RESID 36 (P): ----- 0.843 ----- -2.996 3.076 ----- RESID 38 (P): ----- -0.175 1.455 1.142 0.258 ----- RESID 39 (V): 1.207 -0.217 -0.304 -0.309 0.928 -1.677 RESID 40 (R): 2.520 -0.253 -0.852 0.372 0.302 0.258 RESID 41 (V): -2.579 -0.163 -0.638 -0.644 0.657 0.555 RESID 42 (K): -1.548 -0.226 -1.268 0.792 -0.622 -0.679 RESID 43 (A): -3.482 0.024 0.740 -0.138 1.208 0.344 RESID 44 (V): 0.601 -0.306 -0.818 0.911 0.424 0.135 RESID 45 (Y): -2.108 -0.197 -2.173 -0.254 0.577 0.152 RESID 46 (L): -0.054 -0.146 0.834 0.077 -0.121 0.215 RESID 47 (F): 0.479 0.150 -0.868 -0.523 -0.229 -0.073 RESID 48 (L): 1.690 0.036 1.230 -0.264 0.066 0.175 RESID 49 (V): 1.435 -0.080 2.054 -0.550 0.228 0.051 RESID 50 (D): 3.249 -0.148 0.429 0.559 -0.072 0.054 RESID 51 (A): 0.321 -0.108 0.006 -0.073 -0.516 0.631 RESID 52 (K): -1.106 0.066 -0.349 -0.363 -0.826 0.394 RESID 53 (Q): -0.937 -0.260 -0.910 -0.828 0.165 0.049 RESID 54 (I): 0.218 -0.348 -0.660 -0.231 0.995 -0.614 RESID 55 (A): 4.858 -0.253 ----- 0.059 -1.342 -0.106 RESID 56 (P): ----- -0.157 1.902 -0.089 0.012 ----- RESID 57 (L): -3.238 -0.282 ----- 0.044 0.617 -0.204 RESID 58 (P): ----- -0.124 0.305 0.331 -0.665 ----- RESID 59 (D): 2.342 -0.153 ----- 0.534 -0.380 -0.075 RESID 60 (S): ----- -0.090 0.053 -1.336 -0.584 ----- RESID 61 (K): 2.191 0.098 -1.251 -0.198 0.527 0.288 RESID 62 (L): -3.186 -0.071 0.013 -0.077 0.392 -0.251 RESID 63 (D): -1.784 -0.199 ----- -0.942 -1.554 0.343 RESID 64 (G): ----- ----- -0.107 0.543 ----- ----- RESID 65 (A): -0.824 0.025 1.402 0.767 -0.490 0.262 RESID 66 (N): 1.223 -0.044 1.159 0.539 0.897 0.594 RESID 67 (I): -0.274 -0.349 -0.047 2.995 1.305 -0.041 RESID 68 (K): -0.625 -0.214 -1.186 1.447 0.256 0.030 RESID 69 (H): -2.421 -0.146 -0.854 -0.194 -0.461 -0.011 RESID 70 (R): -2.326 -0.049 0.645 -0.517 -0.471 0.006 RESID 71 (L): 0.930 0.027 -0.637 0.263 0.709 0.320 RESID 72 (A): -1.538 -0.130 -0.605 0.459 0.434 0.377 RESID 73 (L): -1.464 -0.275 0.530 -0.704 1.089 0.285 RESID 74 (W): -1.036 0.109 -0.210 -1.147 -1.623 -0.043 RESID 75 (I): -0.918 0.251 -0.599 -3.094 -0.404 -0.056 RESID 76 (H): 1.946 -0.380 1.188 2.376 1.495 0.384 RESID 77 (A): -2.232 -0.593 -0.470 0.070 -0.049 -0.260 RESID 78 (A): -3.063 0.116 0.395 -1.349 0.577 -0.265 RESID 79 (L): -0.429 -0.149 ----- 0.377 -0.241 -0.437 RESID 80 (P): ----- 0.194 -0.689 -2.845 0.397 ----- RESID 81 (D): 4.065 -0.486 ----- 2.473 -0.581 -0.218 RESID 83 (D): ----- -0.053 ----- -0.583 -2.502 ----- RESID 84 (P): ----- -0.102 1.017 0.736 0.366 ----- RESID 85 (L): 1.825 0.387 0.285 -0.951 1.760 1.400 DATA CS_STAT_INFO N RMS: 2.045 ppm Count: 64 Average Difference: 0.110 +/- 2.058 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 83 Average Difference: 0.080 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 64 Average Difference: -0.065 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 79 Average Difference: -0.049 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 75 Average Difference: -0.036 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 64 Average Difference: -0.075 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.354 -0.047 RESID 3 (K): CA 56.870 56.870 56.056 0.814 RESID 3 (K): CB 32.870 32.870 32.666 0.204 RESID 4 (T): HA 4.217 4.217 4.027 0.190 RESID 4 (T): CA 61.800 61.800 62.843 -1.042 RESID 4 (T): CB 70.020 70.020 67.893 2.127 RESID 5 (A): HA 4.205 4.205 3.764 0.441 RESID 5 (A): C 177.085 177.085 176.962 0.123 RESID 5 (A): CA 52.940 52.940 54.468 -1.528 RESID 5 (A): CB 19.350 19.350 17.399 1.951 RESID 6 (K): N 120.316 120.316 118.988 1.328 RESID 6 (K): HA 4.243 4.243 4.479 -0.236 RESID 6 (K): CA 56.140 56.140 55.795 0.345 RESID 6 (K): CB 33.290 33.290 34.075 -0.785 RESID 6 (K): H 8.035 8.035 8.692 -0.657 RESID 7 (L): N 124.900 124.900 120.844 4.056 RESID 7 (L): HA 4.253 4.253 3.921 0.332 RESID 7 (L): CA 54.870 54.870 55.197 -0.327 RESID 7 (L): CB 42.380 42.380 41.617 0.763 RESID 7 (L): H 8.782 8.782 8.516 0.266 RESID 9 (N): HA 4.706 4.706 4.825 -0.119 RESID 9 (N): C 175.856 175.856 174.987 0.869 RESID 9 (N): CA 53.800 53.800 53.129 0.671 RESID 9 (N): CB 38.010 38.010 37.001 1.009 RESID 10 (E): N 119.396 119.396 122.635 -3.239 RESID 10 (E): HA 3.655 3.655 3.763 -0.108 RESID 10 (E): C 177.454 177.454 177.859 -0.405 RESID 10 (E): CA 61.660 61.660 60.258 1.402 RESID 10 (E): CB 29.900 29.900 29.859 0.041 RESID 10 (E): H 7.922 7.922 7.864 0.058 RESID 11 (E): N 117.048 117.048 118.691 -1.643 RESID 11 (E): HA 3.991 3.991 4.024 -0.033 RESID 11 (E): C 179.727 179.727 179.136 0.591 RESID 11 (E): CA 60.120 60.120 59.216 0.904 RESID 11 (E): CB 29.020 29.020 29.032 -0.012 RESID 11 (E): H 8.725 8.725 8.706 0.019 RESID 12 (K): N 118.908 118.908 118.288 0.620 RESID 12 (K): HA 4.014 4.014 4.071 -0.057 RESID 12 (K): C 179.947 179.947 178.678 1.269 RESID 12 (K): CA 59.570 59.570 58.375 1.195 RESID 12 (K): CB 32.960 32.960 31.994 0.966 RESID 12 (K): H 7.659 7.659 7.827 -0.168 RESID 13 (L): N 121.257 121.257 119.969 1.288 RESID 13 (L): HA 4.019 4.019 4.070 -0.051 RESID 13 (L): C 178.691 178.691 178.873 -0.182 RESID 13 (L): CA 58.040 58.040 57.756 0.284 RESID 13 (L): CB 41.460 41.460 41.615 -0.156 RESID 13 (L): H 8.094 8.094 7.458 0.636 RESID 14 (V): N 120.164 120.164 120.576 -0.412 RESID 14 (V): HA 3.388 3.388 3.508 -0.120 RESID 14 (V): C 177.550 177.550 178.224 -0.674 RESID 14 (V): CA 67.610 67.610 67.078 0.532 RESID 14 (V): CB 31.250 31.250 31.321 -0.071 RESID 14 (V): H 8.730 8.730 8.314 0.416 RESID 15 (K): N 117.870 117.870 119.691 -1.821 RESID 15 (K): HA 3.882 3.882 3.941 -0.059 RESID 15 (K): C 179.385 179.385 178.992 0.393 RESID 15 (K): CA 60.530 60.530 59.930 0.600 RESID 15 (K): CB 32.570 32.570 32.123 0.447 RESID 15 (K): H 7.573 7.573 8.005 -0.432 RESID 16 (K): N 119.844 119.844 119.198 0.646 RESID 16 (K): HA 4.219 4.219 4.342 -0.123 RESID 16 (K): C 178.033 178.033 178.562 -0.529 RESID 16 (K): CA 58.240 58.240 58.249 -0.009 RESID 16 (K): CB 31.580 31.580 32.037 -0.457 RESID 16 (K): H 7.686 7.686 7.804 -0.118 RESID 17 (A): N 122.170 122.170 122.166 0.004 RESID 17 (A): HA 4.217 4.217 4.549 -0.332 RESID 17 (A): C 180.658 180.658 179.827 0.831 RESID 17 (A): CA 55.640 55.640 55.046 0.594 RESID 17 (A): CB 19.320 19.320 18.572 0.748 RESID 17 (A): H 8.899 8.899 7.962 0.937 RESID 18 (L): N 116.351 116.351 118.824 -2.473 RESID 18 (L): HA 4.084 4.084 3.931 0.153 RESID 18 (L): C 180.429 180.429 178.778 1.651 RESID 18 (L): CA 57.930 57.930 57.693 0.237 RESID 18 (L): CB 41.210 41.210 41.575 -0.365 RESID 18 (L): H 8.572 8.572 8.104 0.468 RESID 19 (E): N 121.497 121.497 119.478 2.019 RESID 19 (E): HA 4.068 4.068 4.046 0.022 RESID 19 (E): C 179.411 179.411 179.526 -0.115 RESID 19 (E): CA 59.500 59.500 59.524 -0.024 RESID 19 (E): CB 29.740 29.740 29.709 0.031 RESID 19 (E): H 7.889 7.889 7.859 0.030 RESID 20 (I): N 120.536 120.536 118.891 1.645 RESID 20 (I): HA 3.859 3.859 3.975 -0.116 RESID 20 (I): C 179.227 179.227 178.820 0.407 RESID 20 (I): CA 63.780 63.780 63.945 -0.165 RESID 20 (I): CB 37.140 37.140 36.882 0.258 RESID 20 (I): H 8.805 8.805 8.505 0.300 RESID 21 (G): N 109.481 109.481 106.944 2.537 RESID 21 (G): C 175.075 175.075 176.182 -1.107 RESID 21 (G): CA 47.470 47.470 47.349 0.121 RESID 21 (G): H 9.513 9.513 8.335 1.178 RESID 22 (G): N 106.770 106.770 110.264 -3.494 RESID 22 (G): C 176.462 176.462 175.778 0.684 RESID 22 (G): CA 47.070 47.070 46.603 0.467 RESID 22 (G): H 7.967 7.967 7.869 0.098 RESID 23 (K): N 123.825 123.825 121.519 2.306 RESID 23 (K): HA 4.082 4.082 4.129 -0.047 RESID 23 (K): C 178.928 178.928 178.706 0.222 RESID 23 (K): CA 59.680 59.680 58.602 1.077 RESID 23 (K): CB 32.070 32.070 31.860 0.210 RESID 23 (K): H 7.718 7.718 7.993 -0.275 RESID 24 (M): N 120.113 120.113 119.670 0.443 RESID 24 (M): HA 4.030 4.030 4.179 -0.149 RESID 24 (M): C 178.340 178.340 177.916 0.424 RESID 24 (M): CA 59.510 59.510 59.336 0.174 RESID 24 (M): CB 33.840 33.840 32.642 1.198 RESID 24 (M): H 8.337 8.337 8.305 0.032 RESID 25 (A): N 120.985 120.985 121.333 -0.348 RESID 25 (A): HA 3.186 3.186 3.211 -0.025 RESID 25 (A): C 179.885 179.885 179.087 0.798 RESID 25 (A): CA 55.440 55.440 54.785 0.655 RESID 25 (A): CB 16.990 16.990 17.141 -0.151 RESID 25 (A): H 7.698 7.698 7.480 0.218 RESID 26 (K): N 119.895 119.895 119.612 0.283 RESID 26 (K): HA 4.148 4.148 4.293 -0.145 RESID 26 (K): C 181.263 181.263 179.834 1.429 RESID 26 (K): CA 58.890 58.890 59.224 -0.334 RESID 26 (K): CB 32.060 32.060 32.327 -0.267 RESID 26 (K): H 7.826 7.826 7.772 0.054 RESID 27 (M): N 119.293 119.293 118.162 1.131 RESID 27 (M): HA 4.203 4.203 4.219 -0.016 RESID 27 (M): C 177.708 177.708 178.473 -0.765 RESID 27 (M): CA 58.470 58.470 58.177 0.293 RESID 27 (M): CB 32.330 32.330 32.634 -0.304 RESID 27 (M): H 8.154 8.154 7.845 0.309 RESID 28 (Q): N 116.076 116.076 117.087 -1.011 RESID 28 (Q): HA 4.390 4.390 4.375 0.015 RESID 28 (Q): C 175.364 175.364 177.264 -1.900 RESID 28 (Q): CA 55.610 55.610 56.863 -1.253 RESID 28 (Q): CB 29.260 29.260 29.668 -0.408 RESID 28 (Q): H 7.419 7.419 8.007 -0.588 RESID 29 (G): N 106.674 106.674 107.334 -0.660 RESID 29 (G): C 174.021 174.021 173.019 1.002 RESID 29 (G): CA 45.490 45.490 44.788 0.702 RESID 29 (G): H 7.737 7.737 7.925 -0.188 RESID 30 (F): N 120.626 120.626 119.182 1.444 RESID 30 (F): HA 4.555 4.555 4.722 -0.167 RESID 30 (F): CA 57.080 57.080 56.692 0.388 RESID 30 (F): CB 39.900 39.900 42.580 -2.680 RESID 30 (F): H 8.084 8.084 7.760 0.324 RESID 31 (D): HA 4.640 4.640 4.804 -0.164 RESID 31 (D): C 174.873 174.873 174.660 0.213 RESID 31 (D): CA 53.150 53.150 53.445 -0.295 RESID 31 (D): CB 41.020 41.020 40.708 0.312 RESID 32 (L): N 123.295 123.295 123.664 -0.369 RESID 32 (L): HA 4.532 4.532 4.607 -0.075 RESID 32 (L): CA 52.330 52.330 52.061 0.269 RESID 32 (L): CB 40.880 40.880 41.925 -1.045 RESID 32 (L): H 8.122 8.122 8.050 0.072 RESID 34 (Q): HA 4.089 4.089 4.149 -0.060 RESID 34 (Q): C 175.224 175.224 177.768 -2.544 RESID 34 (Q): CA 55.610 55.610 57.963 -2.353 RESID 34 (Q): CB 30.150 30.150 28.821 1.329 RESID 35 (S): N 111.628 111.628 115.965 -4.337 RESID 35 (S): HA 4.291 4.291 4.301 -0.010 RESID 35 (S): CA 56.170 56.170 60.832 -4.662 RESID 35 (S): CB 63.830 63.830 61.760 2.070 RESID 35 (S): H 7.546 7.546 8.643 -1.097 RESID 36 (P): HA 4.937 4.937 4.326 0.611 RESID 36 (P): CA 62.600 62.600 64.325 -1.725 RESID 36 (P): CB 35.120 35.120 31.999 3.121 RESID 38 (P): HA 4.243 4.243 4.391 -0.148 RESID 38 (P): C 179.736 179.736 177.953 1.783 RESID 38 (P): CA 66.740 66.740 65.512 1.228 RESID 38 (P): CB 31.440 31.440 31.179 0.261 RESID 39 (V): N 117.011 117.011 115.184 1.827 RESID 39 (V): HA 3.641 3.641 3.912 -0.271 RESID 39 (V): C 177.498 177.498 177.475 0.023 RESID 39 (V): CA 65.150 65.150 64.757 0.393 RESID 39 (V): CB 32.160 32.160 31.242 0.918 RESID 39 (V): H 6.494 6.494 8.041 -1.547 RESID 40 (R): N 122.921 122.921 120.214 2.707 RESID 40 (R): HA 3.872 3.872 3.975 -0.103 RESID 40 (R): C 178.059 178.059 178.496 -0.437 RESID 40 (R): CA 59.570 59.570 59.513 0.057 RESID 40 (R): CB 30.520 30.520 29.801 0.719 RESID 40 (R): H 7.654 7.654 7.392 0.262 RESID 41 (V): N 117.659 117.659 119.326 -1.667 RESID 41 (V): HA 3.431 3.431 3.683 -0.252 RESID 41 (V): C 177.076 177.076 177.760 -0.684 RESID 41 (V): CA 66.240 66.240 67.393 -1.153 RESID 41 (V): CB 32.260 32.260 31.355 0.905 RESID 41 (V): H 8.429 8.429 7.596 0.833 RESID 42 (K): N 117.870 117.870 119.365 -1.495 RESID 42 (K): HA 3.880 3.880 4.074 -0.194 RESID 42 (K): C 177.181 177.181 178.611 -1.430 RESID 42 (K): CA 60.110 60.110 58.811 1.299 RESID 42 (K): CB 31.860 31.860 32.118 -0.258 RESID 42 (K): H 7.442 7.442 7.496 -0.054 RESID 43 (A): N 119.434 119.434 122.351 -2.917 RESID 43 (A): HA 4.117 4.117 4.151 -0.034 RESID 43 (A): C 180.745 180.745 180.014 0.731 RESID 43 (A): CA 55.110 55.110 55.134 -0.024 RESID 43 (A): CB 19.260 19.260 18.218 1.042 RESID 43 (A): H 8.244 8.244 7.768 0.476 RESID 44 (V): N 118.947 118.947 119.020 -0.073 RESID 44 (V): HA 3.450 3.450 3.587 -0.137 RESID 44 (V): C 176.874 176.874 177.404 -0.530 RESID 44 (V): CA 67.180 67.180 66.712 0.468 RESID 44 (V): CB 31.320 31.320 31.749 -0.429 RESID 44 (V): H 8.075 8.075 8.277 -0.202 RESID 45 (Y): N 119.902 119.902 121.381 -1.479 RESID 45 (Y): HA 3.785 3.785 3.967 -0.182 RESID 45 (Y): C 175.250 175.250 177.142 -1.892 RESID 45 (Y): CA 61.790 61.790 61.841 -0.051 RESID 45 (Y): CB 38.770 38.770 38.223 0.547 RESID 45 (Y): H 7.826 7.826 7.850 -0.024 RESID 46 (L): N 118.684 118.684 118.296 0.388 RESID 46 (L): HA 3.413 3.413 3.548 -0.135 RESID 46 (L): C 179.938 179.938 178.869 1.069 RESID 46 (L): CA 57.750 57.750 57.600 0.150 RESID 46 (L): CB 41.470 41.470 41.565 -0.094 RESID 46 (L): H 8.688 8.688 7.994 0.694 RESID 47 (F): N 120.305 120.305 119.933 0.372 RESID 47 (F): HA 3.939 3.939 3.807 0.132 RESID 47 (F): C 176.242 176.242 177.021 -0.779 RESID 47 (F): CA 60.560 60.560 61.161 -0.601 RESID 47 (F): CB 38.440 38.440 38.659 -0.219 RESID 47 (F): H 7.775 7.775 7.815 -0.040 RESID 48 (L): N 119.959 119.959 118.709 1.250 RESID 48 (L): HA 3.183 3.183 3.204 -0.021 RESID 48 (L): C 179.639 179.639 178.456 1.183 RESID 48 (L): CA 57.160 57.160 57.521 -0.361 RESID 48 (L): CB 41.200 41.200 41.193 0.007 RESID 48 (L): H 7.987 7.987 7.884 0.103 RESID 49 (V): N 121.927 121.927 119.533 2.394 RESID 49 (V): HA 3.696 3.696 3.740 -0.044 RESID 49 (V): C 181.018 181.018 178.296 2.722 RESID 49 (V): CA 65.440 65.440 66.112 -0.672 RESID 49 (V): CB 31.500 31.500 31.378 0.122 RESID 49 (V): H 7.922 7.922 7.857 0.065 RESID 50 (D): N 124.825 124.825 120.174 4.651 RESID 50 (D): HA 4.190 4.190 4.299 -0.109 RESID 50 (D): C 177.577 177.577 177.335 0.242 RESID 50 (D): CA 57.440 57.440 56.672 0.768 RESID 50 (D): CB 40.250 40.250 40.987 -0.737 RESID 50 (D): H 7.788 7.788 7.670 0.118 RESID 51 (A): N 119.113 119.113 118.443 0.670 RESID 51 (A): HA 4.053 4.053 4.215 -0.162 RESID 51 (A): C 176.400 176.400 176.329 0.071 RESID 51 (A): CA 51.660 51.660 51.868 -0.208 RESID 51 (A): CB 17.930 17.930 18.859 -0.929 RESID 51 (A): H 7.858 7.858 7.339 0.519 RESID 52 (K): N 113.679 113.679 114.975 -1.296 RESID 52 (K): HA 3.946 3.946 3.954 -0.008 RESID 52 (K): C 176.225 176.225 176.958 -0.733 RESID 52 (K): CA 56.980 56.980 57.290 -0.310 RESID 52 (K): CB 28.130 28.130 29.131 -1.000 RESID 52 (K): H 7.770 7.770 7.357 0.413 RESID 53 (Q): N 114.999 114.999 115.719 -0.720 RESID 53 (Q): HA 4.097 4.097 4.225 -0.128 RESID 53 (Q): C 175.400 175.400 176.381 -0.981 RESID 53 (Q): CA 56.290 56.290 57.583 -1.293 RESID 53 (Q): CB 30.110 30.110 29.531 0.579 RESID 53 (Q): H 8.171 8.171 8.068 0.103 RESID 54 (I): N 111.878 111.878 110.930 0.948 RESID 54 (I): HA 4.236 4.236 4.591 -0.355 RESID 54 (I): C 173.609 173.609 174.197 -0.588 RESID 54 (I): CA 58.820 58.820 59.004 -0.184 RESID 54 (I): CB 42.140 42.140 41.162 0.978 RESID 54 (I): H 6.595 6.595 7.232 -0.637 RESID 55 (A): N 127.849 127.849 122.846 5.003 RESID 55 (A): HA 4.454 4.454 4.720 -0.266 RESID 55 (A): CA 49.690 49.690 49.468 0.222 RESID 55 (A): CB 17.520 17.520 18.884 -1.364 RESID 55 (A): H 8.311 8.311 8.360 -0.049 RESID 56 (P): HA 4.403 4.403 4.375 0.028 RESID 56 (P): C 178.244 178.244 176.549 1.695 RESID 56 (P): CA 62.480 62.480 62.647 -0.167 RESID 56 (P): CB 31.720 31.720 31.992 -0.272 RESID 57 (L): N 123.933 123.933 125.966 -2.033 RESID 57 (L): HA 4.342 4.342 4.468 -0.126 RESID 57 (L): CA 53.100 53.100 53.886 -0.786 RESID 57 (L): CB 41.890 41.890 41.140 0.750 RESID 57 (L): H 8.136 8.136 8.527 -0.392 RESID 58 (P): HA 4.433 4.433 4.502 -0.069 RESID 58 (P): C 177.146 177.146 177.123 0.023 RESID 58 (P): CA 62.420 62.420 62.244 0.176 RESID 58 (P): CB 32.150 32.150 32.689 -0.539 RESID 59 (D): N 121.433 121.433 118.760 2.673 RESID 59 (D): HA 4.229 4.229 4.427 -0.198 RESID 59 (D): CA 57.250 57.250 56.386 0.864 RESID 59 (D): CB 40.110 40.110 40.418 -0.308 RESID 59 (D): H 8.536 8.536 8.575 -0.039 RESID 60 (S): HA 4.202 4.202 4.358 -0.156 RESID 60 (S): C 175.189 175.189 174.971 0.218 RESID 60 (S): CA 59.140 59.140 59.983 -0.843 RESID 60 (S): CB 62.680 62.680 62.978 -0.298 RESID 61 (K): N 121.599 121.599 119.497 2.102 RESID 61 (K): HA 4.512 4.512 4.425 0.087 RESID 61 (K): C 174.153 174.153 175.787 -1.634 RESID 61 (K): CA 54.570 54.570 54.823 -0.253 RESID 61 (K): CB 33.640 33.640 33.094 0.546 RESID 61 (K): H 7.872 7.872 7.576 0.296 RESID 62 (L): N 119.895 119.895 122.444 -2.549 RESID 62 (L): HA 4.195 4.195 4.285 -0.090 RESID 62 (L): C 175.233 175.233 175.471 -0.238 RESID 62 (L): CA 54.070 54.070 54.228 -0.159 RESID 62 (L): CB 40.470 40.470 39.977 0.493 RESID 62 (L): H 7.075 7.075 7.538 -0.463 RESID 63 (D): N 121.708 121.708 123.826 -2.118 RESID 63 (D): HA 4.581 4.581 4.788 -0.207 RESID 63 (D): CA 52.240 52.240 53.300 -1.060 RESID 63 (D): CB 42.730 42.730 44.301 -1.571 RESID 63 (D): H 7.908 7.908 7.702 0.206 RESID 64 (G): C 175.347 175.347 175.394 -0.047 RESID 64 (G): CA 48.060 48.060 47.345 0.715 RESID 65 (A): N 122.874 122.874 123.967 -1.093 RESID 65 (A): HA 4.053 4.053 3.927 0.126 RESID 65 (A): C 180.939 180.939 179.371 1.568 RESID 65 (A): CA 55.500 55.500 54.980 0.520 RESID 65 (A): CB 18.220 18.220 18.676 -0.456 RESID 65 (A): H 8.153 8.153 7.962 0.191 RESID 66 (N): N 118.152 118.152 117.004 1.148 RESID 66 (N): HA 4.462 4.462 4.457 0.005 RESID 66 (N): C 178.595 178.595 177.607 0.988 RESID 66 (N): CA 56.670 56.670 56.129 0.541 RESID 66 (N): CB 39.540 39.540 38.438 1.103 RESID 66 (N): H 8.283 8.283 7.672 0.611 RESID 67 (I): N 121.247 121.247 121.019 0.228 RESID 67 (I): HA 3.124 3.124 3.491 -0.367 RESID 67 (I): C 177.612 177.612 177.636 -0.024 RESID 67 (I): CA 66.410 66.410 63.578 2.832 RESID 67 (I): CB 37.970 37.970 36.503 1.467 RESID 67 (I): H 8.275 8.275 8.176 0.099 RESID 68 (K): N 118.049 118.049 119.028 -0.979 RESID 68 (K): HA 3.656 3.656 3.926 -0.270 RESID 68 (K): C 177.620 177.620 179.201 -1.581 RESID 68 (K): CA 61.490 61.490 59.925 1.565 RESID 68 (K): CB 32.330 32.330 32.122 0.208 RESID 68 (K): H 8.213 8.213 7.978 0.235 RESID 69 (H): N 116.537 116.537 118.688 -2.151 RESID 69 (H): HA 4.323 4.323 4.463 -0.140 RESID 69 (H): C 176.751 176.751 177.712 -0.961 RESID 69 (H): CA 59.570 59.570 59.690 -0.120 RESID 69 (H): CB 29.700 29.700 29.985 -0.285 RESID 69 (H): H 7.647 7.647 7.666 -0.019 RESID 70 (R): N 116.723 116.723 119.176 -2.453 RESID 70 (R): HA 4.064 4.064 4.164 -0.100 RESID 70 (R): C 179.701 179.701 179.073 0.628 RESID 70 (R): CA 58.210 58.210 58.522 -0.312 RESID 70 (R): CB 29.360 29.360 29.774 -0.414 RESID 70 (R): H 7.866 7.866 8.000 -0.134 RESID 71 (L): N 119.613 119.613 119.454 0.159 RESID 71 (L): HA 4.199 4.199 4.197 0.002 RESID 71 (L): C 178.226 178.226 178.817 -0.591 RESID 71 (L): CA 58.170 58.170 57.998 0.172 RESID 71 (L): CB 41.910 41.910 41.245 0.665 RESID 71 (L): H 8.388 8.388 8.215 0.173 RESID 72 (A): N 121.292 121.292 122.616 -1.324 RESID 72 (A): HA 3.918 3.918 4.046 -0.128 RESID 72 (A): C 179.113 179.113 179.760 -0.647 RESID 72 (A): CA 55.500 55.500 55.059 0.441 RESID 72 (A): CB 18.900 18.900 18.461 0.439 RESID 72 (A): H 8.411 8.411 8.063 0.348 RESID 73 (L): N 117.024 117.024 118.447 -1.423 RESID 73 (L): HA 3.918 3.918 4.205 -0.287 RESID 73 (L): C 179.710 179.710 179.109 0.601 RESID 73 (L): CA 57.870 57.870 58.523 -0.653 RESID 73 (L): CB 42.720 42.720 41.787 0.933 RESID 73 (L): H 8.106 8.106 7.840 0.266 RESID 74 (W): N 121.106 121.106 122.190 -1.084 RESID 74 (W): HA 4.360 4.360 4.268 0.092 RESID 74 (W): C 177.989 177.989 178.259 -0.270 RESID 74 (W): CA 60.570 60.570 61.663 -1.093 RESID 74 (W): CB 27.690 27.690 29.332 -1.642 RESID 74 (W): H 7.947 7.947 8.131 -0.184 RESID 75 (I): N 117.678 117.678 118.842 -1.164 RESID 75 (I): HA 3.415 3.415 3.121 0.294 RESID 75 (I): C 176.839 176.839 177.325 -0.486 RESID 75 (I): CA 59.300 59.300 62.440 -3.140 RESID 75 (I): CB 37.250 37.250 37.751 -0.501 RESID 75 (I): H 7.945 7.945 8.077 -0.132 RESID 76 (H): N 122.324 122.324 119.760 2.564 RESID 76 (H): HA 3.737 3.737 4.169 -0.432 RESID 76 (H): C 178.042 178.042 176.662 1.380 RESID 76 (H): CA 61.490 61.490 58.481 3.009 RESID 76 (H): CB 31.860 31.860 30.367 1.493 RESID 76 (H): H 8.422 8.422 7.919 0.503 RESID 77 (A): N 118.024 118.024 120.907 -2.883 RESID 77 (A): HA 3.961 3.961 4.212 -0.251 RESID 77 (A): C 177.893 177.893 178.124 -0.231 RESID 77 (A): CA 53.810 53.810 53.826 -0.016 RESID 77 (A): CB 18.620 18.620 18.753 -0.133 RESID 77 (A): H 7.552 7.552 7.571 -0.019 RESID 78 (A): N 118.242 118.242 120.646 -2.404 RESID 78 (A): HA 4.107 4.107 3.999 0.108 RESID 78 (A): C 178.165 178.165 177.717 0.448 RESID 78 (A): CA 51.990 51.990 53.293 -1.303 RESID 78 (A): CB 19.180 19.180 18.647 0.533 RESID 78 (A): H 7.040 7.040 7.375 -0.335 RESID 79 (L): N 119.780 119.780 119.618 0.162 RESID 79 (L): HA 4.254 4.254 4.649 -0.395 RESID 79 (L): CA 53.130 53.130 52.134 0.996 RESID 79 (L): CB 41.410 41.410 42.012 -0.602 RESID 79 (L): H 7.160 7.160 7.537 -0.377 RESID 80 (P): HA 4.413 4.413 4.318 0.095 RESID 80 (P): C 176.769 176.769 177.248 -0.479 RESID 80 (P): CA 62.450 62.450 64.432 -1.982 RESID 80 (P): CB 32.310 32.310 31.886 0.424 RESID 81 (D): N 119.094 119.094 116.607 2.487 RESID 81 (D): HA 4.162 4.162 4.529 -0.367 RESID 81 (D): CA 56.610 56.610 54.734 1.875 RESID 81 (D): CB 40.460 40.460 40.740 -0.280 RESID 81 (D): H 8.403 8.403 8.576 -0.173 RESID 83 (D): HA 4.584 4.584 4.689 -0.105 RESID 83 (D): CA 53.400 53.400 54.544 -1.144 RESID 83 (D): CB 38.730 38.730 41.056 -2.326 RESID 84 (P): HA 4.365 4.365 4.295 0.070 RESID 84 (P): C 177.462 177.462 176.480 0.982 RESID 84 (P): CA 64.600 64.600 63.984 0.616 RESID 84 (P): CB 32.600 32.600 32.080 0.520 RESID 85 (L): N 118.299 118.299 117.368 0.931 RESID 85 (L): HA 4.320 4.320 3.945 0.375 RESID 85 (L): C 176.655 176.655 176.392 0.263 RESID 85 (L): CA 54.450 54.450 55.133 -0.683 RESID 85 (L): CB 41.730 41.730 39.753 1.977 RESID 85 (L): H 9.312 9.312 7.946 1.366 N HA C CA CB H RESID 4 (T): ----- 0.190 ----- -1.042 2.127 ----- RESID 5 (A): ----- 0.441 0.123 -1.528 1.951 ----- RESID 6 (K): 1.328 -0.236 ----- 0.345 -0.785 -0.657 RESID 7 (L): 4.056 0.332 ----- -0.327 0.763 0.266 RESID 9 (N): ----- -0.119 0.869 0.671 1.009 ----- RESID 10 (E): -3.239 -0.108 -0.405 1.402 0.041 0.058 RESID 11 (E): -1.643 -0.033 0.591 0.904 -0.012 0.019 RESID 12 (K): 0.620 -0.057 1.269 1.195 0.966 -0.168 RESID 13 (L): 1.288 -0.051 -0.182 0.284 -0.156 0.636 RESID 14 (V): -0.412 -0.120 -0.674 0.532 -0.071 0.416 RESID 15 (K): -1.821 -0.059 0.393 0.600 0.447 -0.432 RESID 16 (K): 0.646 -0.123 -0.529 -0.009 -0.457 -0.118 RESID 17 (A): 0.004 -0.332 0.831 0.594 0.748 0.937 RESID 18 (L): -2.473 0.153 1.651 0.237 -0.365 0.468 RESID 19 (E): 2.019 0.022 -0.115 -0.024 0.031 0.030 RESID 20 (I): 1.645 -0.116 0.407 -0.165 0.258 0.300 RESID 21 (G): 2.537 ----- -1.107 0.121 ----- 1.178 RESID 22 (G): -3.494 ----- 0.684 0.467 ----- 0.098 RESID 23 (K): 2.306 -0.047 0.222 1.077 0.210 -0.275 RESID 24 (M): 0.443 -0.149 0.424 0.174 1.198 0.032 RESID 25 (A): -0.348 -0.025 0.798 0.655 -0.151 0.218 RESID 26 (K): 0.283 -0.145 1.429 -0.334 -0.267 0.054 RESID 27 (M): 1.131 -0.016 -0.765 0.293 -0.304 0.309 RESID 28 (Q): -1.011 0.015 -1.900 -1.253 -0.408 -0.588 RESID 29 (G): -0.660 ----- 1.002 0.702 ----- -0.188 RESID 30 (F): 1.444 -0.167 ----- 0.388 -2.680 0.324 RESID 31 (D): ----- -0.164 0.213 -0.295 0.312 ----- RESID 32 (L): -0.369 -0.075 ----- 0.269 -1.045 0.072 RESID 34 (Q): ----- -0.060 -2.544 -2.353 1.329 ----- RESID 35 (S): -4.337 -0.010 ----- -4.662 2.070 -1.097 RESID 36 (P): ----- 0.611 ----- -1.725 3.121 ----- RESID 38 (P): ----- -0.148 1.783 1.228 0.261 ----- RESID 39 (V): 1.827 -0.271 0.023 0.393 0.918 -1.547 RESID 40 (R): 2.707 -0.103 -0.437 0.057 0.719 0.262 RESID 41 (V): -1.667 -0.252 -0.684 -1.153 0.905 0.833 RESID 42 (K): -1.495 -0.194 -1.430 1.299 -0.258 -0.054 RESID 43 (A): -2.917 -0.034 0.731 -0.024 1.042 0.476 RESID 44 (V): -0.073 -0.137 -0.530 0.468 -0.429 -0.202 RESID 45 (Y): -1.479 -0.182 -1.892 -0.051 0.547 -0.024 RESID 46 (L): 0.388 -0.135 1.069 0.150 -0.094 0.694 RESID 47 (F): 0.372 0.132 -0.779 -0.601 -0.219 -0.040 RESID 48 (L): 1.250 -0.021 1.183 -0.361 0.007 0.103 RESID 49 (V): 2.394 -0.044 2.722 -0.672 0.122 0.065 RESID 50 (D): 4.651 -0.109 0.242 0.768 -0.737 0.118 RESID 51 (A): 0.670 -0.162 0.071 -0.208 -0.929 0.519 RESID 52 (K): -1.296 -0.008 -0.733 -0.310 -1.000 0.413 RESID 53 (Q): -0.720 -0.128 -0.981 -1.293 0.579 0.103 RESID 54 (I): 0.948 -0.355 -0.588 -0.184 0.978 -0.637 RESID 55 (A): 5.003 -0.266 ----- 0.222 -1.364 -0.049 RESID 56 (P): ----- 0.028 1.695 -0.167 -0.272 ----- RESID 57 (L): -2.033 -0.126 ----- -0.786 0.750 -0.392 RESID 58 (P): ----- -0.069 0.023 0.176 -0.539 ----- RESID 59 (D): 2.673 -0.198 ----- 0.864 -0.308 -0.039 RESID 60 (S): ----- -0.156 0.218 -0.843 -0.298 ----- RESID 61 (K): 2.102 0.087 -1.634 -0.253 0.546 0.296 RESID 62 (L): -2.549 -0.090 -0.238 -0.159 0.493 -0.463 RESID 63 (D): -2.118 -0.207 ----- -1.060 -1.571 0.206 RESID 64 (G): ----- ----- -0.047 0.715 ----- ----- RESID 65 (A): -1.093 0.126 1.568 0.520 -0.456 0.191 RESID 66 (N): 1.148 0.005 0.988 0.541 1.103 0.611 RESID 67 (I): 0.228 -0.367 -0.024 2.832 1.467 0.099 RESID 68 (K): -0.979 -0.270 -1.581 1.565 0.208 0.235 RESID 69 (H): -2.151 -0.140 -0.961 -0.120 -0.285 -0.019 RESID 70 (R): -2.453 -0.100 0.628 -0.312 -0.414 -0.134 RESID 71 (L): 0.159 0.002 -0.591 0.172 0.665 0.173 RESID 72 (A): -1.324 -0.128 -0.647 0.441 0.439 0.348 RESID 73 (L): -1.423 -0.287 0.601 -0.653 0.933 0.266 RESID 74 (W): -1.084 0.092 -0.270 -1.093 -1.642 -0.184 RESID 75 (I): -1.164 0.294 -0.486 -3.140 -0.501 -0.132 RESID 76 (H): 2.564 -0.432 1.380 3.009 1.493 0.503 RESID 77 (A): -2.883 -0.251 -0.231 -0.016 -0.133 -0.019 RESID 78 (A): -2.404 0.108 0.448 -1.303 0.533 -0.335 RESID 79 (L): 0.162 -0.395 ----- 0.996 -0.602 -0.377 RESID 80 (P): ----- 0.095 -0.479 -1.982 0.424 ----- RESID 81 (D): 2.487 -0.367 ----- 1.875 -0.280 -0.173 RESID 83 (D): ----- -0.105 ----- -1.144 -2.326 ----- RESID 84 (P): ----- 0.070 0.982 0.616 0.520 ----- RESID 85 (L): 0.931 0.375 0.263 -0.683 1.977 1.366 DATA CS_STAT_INFO N RMS: 2.006 ppm Count: 64 Average Difference: 0.011 +/- 2.022 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 83 Average Difference: 0.056 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 64 Average Difference: -0.063 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 79 Average Difference: 0.021 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 75 Average Difference: -0.174 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 64 Average Difference: -0.077 +/- 0.470 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.484 -0.177 RESID 3 (K): CA 56.870 56.870 56.542 0.328 RESID 3 (K): CB 32.870 32.870 34.435 -1.565 RESID 4 (T): HA 4.217 4.217 4.022 0.195 RESID 4 (T): CA 61.800 61.800 63.191 -1.391 RESID 4 (T): CB 70.020 70.020 67.620 2.400 RESID 5 (A): HA 4.205 4.205 4.550 -0.345 RESID 5 (A): C 177.085 177.085 175.787 1.298 RESID 5 (A): CA 52.940 52.940 51.112 1.828 RESID 5 (A): CB 19.350 19.350 20.881 -1.531 RESID 6 (K): N 120.316 120.316 120.317 -0.001 RESID 6 (K): HA 4.243 4.243 4.125 0.118 RESID 6 (K): CA 56.140 56.140 57.518 -1.378 RESID 6 (K): CB 33.290 33.290 31.914 1.376 RESID 6 (K): H 8.035 8.035 8.586 -0.551 RESID 7 (L): N 124.900 124.900 123.321 1.579 RESID 7 (L): HA 4.253 4.253 4.420 -0.167 RESID 7 (L): CA 54.870 54.870 54.860 0.010 RESID 7 (L): CB 42.380 42.380 42.552 -0.172 RESID 7 (L): H 8.782 8.782 8.021 0.761 RESID 9 (N): HA 4.706 4.706 4.755 -0.049 RESID 9 (N): C 175.856 175.856 176.076 -0.220 RESID 9 (N): CA 53.800 53.800 52.545 1.255 RESID 9 (N): CB 38.010 38.010 38.346 -0.336 RESID 10 (E): N 119.396 119.396 126.971 -7.575 RESID 10 (E): HA 3.655 3.655 3.908 -0.253 RESID 10 (E): C 177.454 177.454 177.509 -0.055 RESID 10 (E): CA 61.660 61.660 59.332 2.328 RESID 10 (E): CB 29.900 29.900 29.914 -0.014 RESID 10 (E): H 7.922 7.922 8.734 -0.812 RESID 11 (E): N 117.048 117.048 119.404 -2.356 RESID 11 (E): HA 3.991 3.991 3.999 -0.008 RESID 11 (E): C 179.727 179.727 178.761 0.966 RESID 11 (E): CA 60.120 60.120 59.420 0.700 RESID 11 (E): CB 29.020 29.020 29.375 -0.355 RESID 11 (E): H 8.725 8.725 7.978 0.747 RESID 12 (K): N 118.908 118.908 117.775 1.133 RESID 12 (K): HA 4.014 4.014 4.056 -0.042 RESID 12 (K): C 179.947 179.947 179.012 0.935 RESID 12 (K): CA 59.570 59.570 58.931 0.639 RESID 12 (K): CB 32.960 32.960 32.010 0.950 RESID 12 (K): H 7.659 7.659 7.652 0.007 RESID 13 (L): N 121.257 121.257 119.636 1.621 RESID 13 (L): HA 4.019 4.019 4.137 -0.118 RESID 13 (L): C 178.691 178.691 178.996 -0.305 RESID 13 (L): CA 58.040 58.040 57.799 0.241 RESID 13 (L): CB 41.460 41.460 41.764 -0.304 RESID 13 (L): H 8.094 8.094 7.474 0.620 RESID 14 (V): N 120.164 120.164 120.608 -0.444 RESID 14 (V): HA 3.388 3.388 3.495 -0.107 RESID 14 (V): C 177.550 177.550 178.233 -0.683 RESID 14 (V): CA 67.610 67.610 67.123 0.487 RESID 14 (V): CB 31.250 31.250 31.311 -0.060 RESID 14 (V): H 8.730 8.730 8.313 0.417 RESID 15 (K): N 117.870 117.870 119.797 -1.927 RESID 15 (K): HA 3.882 3.882 3.930 -0.048 RESID 15 (K): C 179.385 179.385 179.009 0.376 RESID 15 (K): CA 60.530 60.530 60.005 0.525 RESID 15 (K): CB 32.570 32.570 32.157 0.413 RESID 15 (K): H 7.573 7.573 8.035 -0.462 RESID 16 (K): N 119.844 119.844 119.267 0.577 RESID 16 (K): HA 4.219 4.219 4.383 -0.164 RESID 16 (K): C 178.033 178.033 178.576 -0.543 RESID 16 (K): CA 58.240 58.240 58.304 -0.064 RESID 16 (K): CB 31.580 31.580 32.125 -0.545 RESID 16 (K): H 7.686 7.686 7.754 -0.068 RESID 17 (A): N 122.170 122.170 122.078 0.092 RESID 17 (A): HA 4.217 4.217 4.500 -0.283 RESID 17 (A): C 180.658 180.658 179.836 0.822 RESID 17 (A): CA 55.640 55.640 55.051 0.589 RESID 17 (A): CB 19.320 19.320 18.565 0.755 RESID 17 (A): H 8.899 8.899 7.953 0.946 RESID 18 (L): N 116.351 116.351 118.876 -2.525 RESID 18 (L): HA 4.084 4.084 3.949 0.135 RESID 18 (L): C 180.429 180.429 178.844 1.585 RESID 18 (L): CA 57.930 57.930 57.725 0.205 RESID 18 (L): CB 41.210 41.210 41.571 -0.361 RESID 18 (L): H 8.572 8.572 8.132 0.440 RESID 19 (E): N 121.497 121.497 119.493 2.004 RESID 19 (E): HA 4.068 4.068 4.064 0.004 RESID 19 (E): C 179.411 179.411 179.595 -0.184 RESID 19 (E): CA 59.500 59.500 59.501 -0.001 RESID 19 (E): CB 29.740 29.740 29.712 0.028 RESID 19 (E): H 7.889 7.889 7.781 0.108 RESID 20 (I): N 120.536 120.536 119.128 1.408 RESID 20 (I): HA 3.859 3.859 3.993 -0.134 RESID 20 (I): C 179.227 179.227 178.799 0.428 RESID 20 (I): CA 63.780 63.780 63.838 -0.058 RESID 20 (I): CB 37.140 37.140 36.881 0.259 RESID 20 (I): H 8.805 8.805 8.560 0.245 RESID 21 (G): N 109.481 109.481 106.898 2.583 RESID 21 (G): C 175.075 175.075 176.212 -1.137 RESID 21 (G): CA 47.470 47.470 47.408 0.062 RESID 21 (G): H 9.513 9.513 8.408 1.105 RESID 22 (G): N 106.770 106.770 110.326 -3.556 RESID 22 (G): C 176.462 176.462 175.721 0.741 RESID 22 (G): CA 47.070 47.070 46.547 0.523 RESID 22 (G): H 7.967 7.967 7.820 0.147 RESID 23 (K): N 123.825 123.825 121.427 2.398 RESID 23 (K): HA 4.082 4.082 4.022 0.060 RESID 23 (K): C 178.928 178.928 178.655 0.273 RESID 23 (K): CA 59.680 59.680 59.102 0.578 RESID 23 (K): CB 32.070 32.070 32.195 -0.125 RESID 23 (K): H 7.718 7.718 7.922 -0.204 RESID 24 (M): N 120.113 120.113 119.560 0.553 RESID 24 (M): HA 4.030 4.030 4.192 -0.162 RESID 24 (M): C 178.340 178.340 178.199 0.141 RESID 24 (M): CA 59.510 59.510 59.105 0.405 RESID 24 (M): CB 33.840 33.840 32.637 1.203 RESID 24 (M): H 8.337 8.337 8.284 0.053 RESID 25 (A): N 120.985 120.985 121.296 -0.311 RESID 25 (A): HA 3.186 3.186 3.288 -0.102 RESID 25 (A): C 179.885 179.885 179.131 0.754 RESID 25 (A): CA 55.440 55.440 54.744 0.696 RESID 25 (A): CB 16.990 16.990 17.402 -0.412 RESID 25 (A): H 7.698 7.698 7.402 0.296 RESID 26 (K): N 119.895 119.895 119.864 0.031 RESID 26 (K): HA 4.148 4.148 4.202 -0.054 RESID 26 (K): C 181.263 181.263 179.807 1.456 RESID 26 (K): CA 58.890 58.890 59.042 -0.152 RESID 26 (K): CB 32.060 32.060 32.403 -0.343 RESID 26 (K): H 7.826 7.826 7.619 0.207 RESID 27 (M): N 119.293 119.293 117.640 1.653 RESID 27 (M): HA 4.203 4.203 4.216 -0.013 RESID 27 (M): C 177.708 177.708 178.261 -0.553 RESID 27 (M): CA 58.470 58.470 58.104 0.366 RESID 27 (M): CB 32.330 32.330 32.627 -0.297 RESID 27 (M): H 8.154 8.154 8.192 -0.038 RESID 28 (Q): N 116.076 116.076 116.332 -0.256 RESID 28 (Q): HA 4.390 4.390 4.300 0.090 RESID 28 (Q): C 175.364 175.364 176.922 -1.558 RESID 28 (Q): CA 55.610 55.610 56.765 -1.155 RESID 28 (Q): CB 29.260 29.260 29.992 -0.732 RESID 28 (Q): H 7.419 7.419 7.875 -0.456 RESID 29 (G): N 106.674 106.674 105.515 1.159 RESID 29 (G): C 174.021 174.021 172.771 1.250 RESID 29 (G): CA 45.490 45.490 44.622 0.868 RESID 29 (G): H 7.737 7.737 7.749 -0.012 RESID 30 (F): N 120.626 120.626 119.033 1.593 RESID 30 (F): HA 4.555 4.555 4.814 -0.259 RESID 30 (F): CA 57.080 57.080 56.513 0.567 RESID 30 (F): CB 39.900 39.900 42.624 -2.724 RESID 30 (F): H 8.084 8.084 7.646 0.438 RESID 31 (D): HA 4.640 4.640 4.843 -0.203 RESID 31 (D): C 174.873 174.873 174.875 -0.002 RESID 31 (D): CA 53.150 53.150 54.316 -1.166 RESID 31 (D): CB 41.020 41.020 41.696 -0.676 RESID 32 (L): N 123.295 123.295 126.474 -3.179 RESID 32 (L): HA 4.532 4.532 4.688 -0.156 RESID 32 (L): CA 52.330 52.330 52.973 -0.643 RESID 32 (L): CB 40.880 40.880 42.068 -1.188 RESID 32 (L): H 8.122 8.122 8.326 -0.204 RESID 34 (Q): HA 4.089 4.089 4.188 -0.099 RESID 34 (Q): C 175.224 175.224 177.904 -2.680 RESID 34 (Q): CA 55.610 55.610 58.349 -2.740 RESID 34 (Q): CB 30.150 30.150 28.853 1.297 RESID 35 (S): N 111.628 111.628 116.367 -4.739 RESID 35 (S): HA 4.291 4.291 4.401 -0.110 RESID 35 (S): CA 56.170 56.170 60.616 -4.446 RESID 35 (S): CB 63.830 63.830 61.983 1.847 RESID 35 (S): H 7.546 7.546 8.315 -0.769 RESID 36 (P): HA 4.937 4.937 4.326 0.611 RESID 36 (P): CA 62.600 62.600 64.093 -1.493 RESID 36 (P): CB 35.120 35.120 31.867 3.253 RESID 38 (P): HA 4.243 4.243 4.409 -0.166 RESID 38 (P): C 179.736 179.736 178.408 1.328 RESID 38 (P): CA 66.740 66.740 65.263 1.476 RESID 38 (P): CB 31.440 31.440 30.968 0.472 RESID 39 (V): N 117.011 117.011 113.256 3.755 RESID 39 (V): HA 3.641 3.641 3.825 -0.184 RESID 39 (V): C 177.498 177.498 177.712 -0.214 RESID 39 (V): CA 65.150 65.150 65.165 -0.015 RESID 39 (V): CB 32.160 32.160 31.320 0.840 RESID 39 (V): H 6.494 6.494 8.053 -1.559 RESID 40 (R): N 122.921 122.921 120.102 2.819 RESID 40 (R): HA 3.872 3.872 3.990 -0.118 RESID 40 (R): C 178.059 178.059 178.570 -0.511 RESID 40 (R): CA 59.570 59.570 59.658 -0.089 RESID 40 (R): CB 30.520 30.520 29.828 0.692 RESID 40 (R): H 7.654 7.654 7.510 0.144 RESID 41 (V): N 117.659 117.659 119.725 -2.066 RESID 41 (V): HA 3.431 3.431 3.732 -0.301 RESID 41 (V): C 177.076 177.076 177.843 -0.767 RESID 41 (V): CA 66.240 66.240 66.479 -0.239 RESID 41 (V): CB 32.260 32.260 30.971 1.288 RESID 41 (V): H 8.429 8.429 7.577 0.852 RESID 42 (K): N 117.870 117.870 119.693 -1.823 RESID 42 (K): HA 3.880 3.880 4.104 -0.224 RESID 42 (K): C 177.181 177.181 178.752 -1.571 RESID 42 (K): CA 60.110 60.110 58.892 1.218 RESID 42 (K): CB 31.860 31.860 32.237 -0.377 RESID 42 (K): H 7.442 7.442 7.582 -0.140 RESID 43 (A): N 119.434 119.434 122.269 -2.835 RESID 43 (A): HA 4.117 4.117 4.158 -0.041 RESID 43 (A): C 180.745 180.745 179.968 0.777 RESID 43 (A): CA 55.110 55.110 55.135 -0.024 RESID 43 (A): CB 19.260 19.260 18.175 1.085 RESID 43 (A): H 8.244 8.244 7.929 0.315 RESID 44 (V): N 118.947 118.947 119.584 -0.637 RESID 44 (V): HA 3.450 3.450 3.688 -0.238 RESID 44 (V): C 176.874 176.874 177.475 -0.601 RESID 44 (V): CA 67.180 67.180 67.025 0.155 RESID 44 (V): CB 31.320 31.320 31.383 -0.063 RESID 44 (V): H 8.075 8.075 8.089 -0.014 RESID 45 (Y): N 119.902 119.902 121.127 -1.225 RESID 45 (Y): HA 3.785 3.785 3.931 -0.146 RESID 45 (Y): C 175.250 175.250 177.322 -2.072 RESID 45 (Y): CA 61.790 61.790 61.882 -0.092 RESID 45 (Y): CB 38.770 38.770 38.170 0.600 RESID 45 (Y): H 7.826 7.826 7.847 -0.021 RESID 46 (L): N 118.684 118.684 118.205 0.479 RESID 46 (L): HA 3.413 3.413 3.492 -0.079 RESID 46 (L): C 179.938 179.938 178.857 1.081 RESID 46 (L): CA 57.750 57.750 57.531 0.219 RESID 46 (L): CB 41.470 41.470 41.553 -0.083 RESID 46 (L): H 8.688 8.688 7.909 0.779 RESID 47 (F): N 120.305 120.305 120.059 0.246 RESID 47 (F): HA 3.939 3.939 3.911 0.028 RESID 47 (F): C 176.242 176.242 177.030 -0.788 RESID 47 (F): CA 60.560 60.560 61.178 -0.618 RESID 47 (F): CB 38.440 38.440 38.788 -0.348 RESID 47 (F): H 7.775 7.775 7.951 -0.176 RESID 48 (L): N 119.959 119.959 118.786 1.173 RESID 48 (L): HA 3.183 3.183 3.200 -0.017 RESID 48 (L): C 179.639 179.639 178.542 1.097 RESID 48 (L): CA 57.160 57.160 57.494 -0.334 RESID 48 (L): CB 41.200 41.200 41.169 0.031 RESID 48 (L): H 7.987 7.987 7.820 0.167 RESID 49 (V): N 121.927 121.927 119.437 2.490 RESID 49 (V): HA 3.696 3.696 3.861 -0.165 RESID 49 (V): C 181.018 181.018 179.220 1.798 RESID 49 (V): CA 65.440 65.440 65.225 0.215 RESID 49 (V): CB 31.500 31.500 30.663 0.837 RESID 49 (V): H 7.922 7.922 7.817 0.105 RESID 50 (D): N 124.825 124.825 122.036 2.789 RESID 50 (D): HA 4.190 4.190 4.324 -0.134 RESID 50 (D): C 177.577 177.577 177.181 0.396 RESID 50 (D): CA 57.440 57.440 56.642 0.798 RESID 50 (D): CB 40.250 40.250 40.992 -0.742 RESID 50 (D): H 7.788 7.788 7.759 0.029 RESID 51 (A): N 119.113 119.113 118.767 0.346 RESID 51 (A): HA 4.053 4.053 4.267 -0.214 RESID 51 (A): C 176.400 176.400 176.221 0.179 RESID 51 (A): CA 51.660 51.660 51.510 0.150 RESID 51 (A): CB 17.930 17.930 18.559 -0.629 RESID 51 (A): H 7.858 7.858 7.326 0.532 RESID 52 (K): N 113.679 113.679 114.577 -0.898 RESID 52 (K): HA 3.946 3.946 3.863 0.083 RESID 52 (K): C 176.225 176.225 176.765 -0.540 RESID 52 (K): CA 56.980 56.980 57.569 -0.589 RESID 52 (K): CB 28.130 28.130 29.173 -1.043 RESID 52 (K): H 7.770 7.770 7.311 0.459 RESID 53 (Q): N 114.999 114.999 116.015 -1.016 RESID 53 (Q): HA 4.097 4.097 4.305 -0.208 RESID 53 (Q): C 175.400 175.400 176.365 -0.965 RESID 53 (Q): CA 56.290 56.290 57.411 -1.121 RESID 53 (Q): CB 30.110 30.110 29.802 0.308 RESID 53 (Q): H 8.171 8.171 8.054 0.117 RESID 54 (I): N 111.878 111.878 111.587 0.291 RESID 54 (I): HA 4.236 4.236 4.588 -0.352 RESID 54 (I): C 173.609 173.609 174.299 -0.690 RESID 54 (I): CA 58.820 58.820 59.065 -0.245 RESID 54 (I): CB 42.140 42.140 41.130 1.010 RESID 54 (I): H 6.595 6.595 7.254 -0.659 RESID 55 (A): N 127.849 127.849 123.528 4.321 RESID 55 (A): HA 4.454 4.454 4.667 -0.213 RESID 55 (A): CA 49.690 49.690 49.843 -0.153 RESID 55 (A): CB 17.520 17.520 18.472 -0.952 RESID 55 (A): H 8.311 8.311 8.451 -0.140 RESID 56 (P): HA 4.403 4.403 4.582 -0.179 RESID 56 (P): C 178.244 178.244 176.749 1.495 RESID 56 (P): CA 62.480 62.480 62.544 -0.064 RESID 56 (P): CB 31.720 31.720 32.427 -0.707 RESID 57 (L): N 123.933 123.933 123.360 0.573 RESID 57 (L): HA 4.342 4.342 4.698 -0.356 RESID 57 (L): CA 53.100 53.100 52.790 0.310 RESID 57 (L): CB 41.890 41.890 41.273 0.617 RESID 57 (L): H 8.136 8.136 8.517 -0.381 RESID 58 (P): HA 4.433 4.433 4.462 -0.029 RESID 58 (P): C 177.146 177.146 176.939 0.207 RESID 58 (P): CA 62.420 62.420 62.399 0.021 RESID 58 (P): CB 32.150 32.150 32.632 -0.482 RESID 59 (D): N 121.433 121.433 120.010 1.423 RESID 59 (D): HA 4.229 4.229 4.417 -0.188 RESID 59 (D): CA 57.250 57.250 56.562 0.688 RESID 59 (D): CB 40.110 40.110 40.296 -0.186 RESID 59 (D): H 8.536 8.536 8.651 -0.115 RESID 60 (S): HA 4.202 4.202 4.320 -0.118 RESID 60 (S): C 175.189 175.189 175.013 0.176 RESID 60 (S): CA 59.140 59.140 60.474 -1.334 RESID 60 (S): CB 62.680 62.680 63.261 -0.581 RESID 61 (K): N 121.599 121.599 119.249 2.350 RESID 61 (K): HA 4.512 4.512 4.421 0.091 RESID 61 (K): C 174.153 174.153 175.641 -1.488 RESID 61 (K): CA 54.570 54.570 54.774 -0.204 RESID 61 (K): CB 33.640 33.640 33.098 0.542 RESID 61 (K): H 7.872 7.872 7.585 0.287 RESID 62 (L): N 119.895 119.895 122.666 -2.771 RESID 62 (L): HA 4.195 4.195 4.287 -0.092 RESID 62 (L): C 175.233 175.233 175.344 -0.111 RESID 62 (L): CA 54.070 54.070 54.198 -0.128 RESID 62 (L): CB 40.470 40.470 40.131 0.339 RESID 62 (L): H 7.075 7.075 7.355 -0.280 RESID 63 (D): N 121.708 121.708 123.812 -2.104 RESID 63 (D): HA 4.581 4.581 4.816 -0.235 RESID 63 (D): CA 52.240 52.240 53.062 -0.822 RESID 63 (D): CB 42.730 42.730 44.183 -1.453 RESID 63 (D): H 7.908 7.908 7.801 0.107 RESID 64 (G): C 175.347 175.347 175.519 -0.172 RESID 64 (G): CA 48.060 48.060 47.518 0.542 RESID 65 (A): N 122.874 122.874 123.442 -0.568 RESID 65 (A): HA 4.053 4.053 4.002 0.051 RESID 65 (A): C 180.939 180.939 179.521 1.418 RESID 65 (A): CA 55.500 55.500 54.836 0.664 RESID 65 (A): CB 18.220 18.220 18.749 -0.529 RESID 65 (A): H 8.153 8.153 7.839 0.314 RESID 66 (N): N 118.152 118.152 117.026 1.126 RESID 66 (N): HA 4.462 4.462 4.495 -0.033 RESID 66 (N): C 178.595 178.595 177.480 1.115 RESID 66 (N): CA 56.670 56.670 56.157 0.513 RESID 66 (N): CB 39.540 39.540 38.614 0.926 RESID 66 (N): H 8.283 8.283 7.808 0.475 RESID 67 (I): N 121.247 121.247 121.339 -0.092 RESID 67 (I): HA 3.124 3.124 3.502 -0.378 RESID 67 (I): C 177.612 177.612 177.617 -0.005 RESID 67 (I): CA 66.410 66.410 63.443 2.967 RESID 67 (I): CB 37.970 37.970 36.724 1.246 RESID 67 (I): H 8.275 8.275 8.473 -0.198 RESID 68 (K): N 118.049 118.049 118.775 -0.726 RESID 68 (K): HA 3.656 3.656 3.924 -0.268 RESID 68 (K): C 177.620 177.620 178.984 -1.364 RESID 68 (K): CA 61.490 61.490 59.915 1.575 RESID 68 (K): CB 32.330 32.330 32.173 0.157 RESID 68 (K): H 8.213 8.213 8.060 0.153 RESID 69 (H): N 116.537 116.537 119.050 -2.513 RESID 69 (H): HA 4.323 4.323 4.490 -0.167 RESID 69 (H): C 176.751 176.751 177.457 -0.706 RESID 69 (H): CA 59.570 59.570 59.738 -0.168 RESID 69 (H): CB 29.700 29.700 29.951 -0.251 RESID 69 (H): H 7.647 7.647 7.713 -0.066 RESID 70 (R): N 116.723 116.723 119.199 -2.476 RESID 70 (R): HA 4.064 4.064 4.091 -0.027 RESID 70 (R): C 179.701 179.701 179.099 0.602 RESID 70 (R): CA 58.210 58.210 58.817 -0.607 RESID 70 (R): CB 29.360 29.360 29.707 -0.347 RESID 70 (R): H 7.866 7.866 7.958 -0.092 RESID 71 (L): N 119.613 119.613 118.575 1.038 RESID 71 (L): HA 4.199 4.199 4.242 -0.043 RESID 71 (L): C 178.226 178.226 178.849 -0.623 RESID 71 (L): CA 58.170 58.170 57.782 0.388 RESID 71 (L): CB 41.910 41.910 41.226 0.684 RESID 71 (L): H 8.388 8.388 8.136 0.252 RESID 72 (A): N 121.292 121.292 123.135 -1.843 RESID 72 (A): HA 3.918 3.918 4.066 -0.148 RESID 72 (A): C 179.113 179.113 179.666 -0.553 RESID 72 (A): CA 55.500 55.500 55.116 0.384 RESID 72 (A): CB 18.900 18.900 18.456 0.444 RESID 72 (A): H 8.411 8.411 7.992 0.419 RESID 73 (L): N 117.024 117.024 117.964 -0.940 RESID 73 (L): HA 3.918 3.918 4.218 -0.300 RESID 73 (L): C 179.710 179.710 179.238 0.472 RESID 73 (L): CA 57.870 57.870 58.349 -0.479 RESID 73 (L): CB 42.720 42.720 41.613 1.107 RESID 73 (L): H 8.106 8.106 7.810 0.296 RESID 74 (W): N 121.106 121.106 122.608 -1.502 RESID 74 (W): HA 4.360 4.360 4.273 0.087 RESID 74 (W): C 177.989 177.989 178.066 -0.077 RESID 74 (W): CA 60.570 60.570 61.828 -1.258 RESID 74 (W): CB 27.690 27.690 29.361 -1.671 RESID 74 (W): H 7.947 7.947 8.150 -0.203 RESID 75 (I): N 117.678 117.678 119.757 -2.079 RESID 75 (I): HA 3.415 3.415 3.002 0.413 RESID 75 (I): C 176.839 176.839 176.837 0.002 RESID 75 (I): CA 59.300 59.300 62.239 -2.939 RESID 75 (I): CB 37.250 37.250 37.699 -0.449 RESID 75 (I): H 7.945 7.945 8.132 -0.187 RESID 76 (H): N 122.324 122.324 120.406 1.918 RESID 76 (H): HA 3.737 3.737 4.095 -0.358 RESID 76 (H): C 178.042 178.042 177.086 0.956 RESID 76 (H): CA 61.490 61.490 59.848 1.642 RESID 76 (H): CB 31.860 31.860 30.341 1.519 RESID 76 (H): H 8.422 8.422 8.155 0.267 RESID 77 (A): N 118.024 118.024 120.153 -2.129 RESID 77 (A): HA 3.961 3.961 4.374 -0.413 RESID 77 (A): C 177.893 177.893 178.198 -0.305 RESID 77 (A): CA 53.810 53.810 53.889 -0.079 RESID 77 (A): CB 18.620 18.620 18.598 0.022 RESID 77 (A): H 7.552 7.552 7.688 -0.136 RESID 78 (A): N 118.242 118.242 120.898 -2.656 RESID 78 (A): HA 4.107 4.107 3.968 0.139 RESID 78 (A): C 178.165 178.165 177.989 0.176 RESID 78 (A): CA 51.990 51.990 53.218 -1.228 RESID 78 (A): CB 19.180 19.180 18.622 0.558 RESID 78 (A): H 7.040 7.040 7.322 -0.282 RESID 79 (L): N 119.780 119.780 119.585 0.195 RESID 79 (L): HA 4.254 4.254 4.328 -0.074 RESID 79 (L): CA 53.130 53.130 53.160 -0.029 RESID 79 (L): CB 41.410 41.410 41.712 -0.302 RESID 79 (L): H 7.160 7.160 7.538 -0.378 RESID 80 (P): HA 4.413 4.413 4.357 0.056 RESID 80 (P): C 176.769 176.769 177.053 -0.284 RESID 80 (P): CA 62.450 62.450 64.390 -1.940 RESID 80 (P): CB 32.310 32.310 31.945 0.365 RESID 81 (D): N 119.094 119.094 115.519 3.575 RESID 81 (D): HA 4.162 4.162 4.760 -0.598 RESID 81 (D): CA 56.610 56.610 53.568 3.042 RESID 81 (D): CB 40.460 40.460 42.423 -1.963 RESID 81 (D): H 8.403 8.403 7.778 0.625 RESID 83 (D): HA 4.584 4.584 4.608 -0.024 RESID 83 (D): CA 53.400 53.400 54.161 -0.761 RESID 83 (D): CB 38.730 38.730 41.134 -2.404 RESID 84 (P): HA 4.365 4.365 4.430 -0.065 RESID 84 (P): C 177.462 177.462 176.297 1.165 RESID 84 (P): CA 64.600 64.600 63.392 1.208 RESID 84 (P): CB 32.600 32.600 32.549 0.051 RESID 85 (L): N 118.299 118.299 117.124 1.175 RESID 85 (L): HA 4.320 4.320 3.929 0.391 RESID 85 (L): C 176.655 176.655 176.488 0.167 RESID 85 (L): CA 54.450 54.450 55.187 -0.737 RESID 85 (L): CB 41.730 41.730 39.737 1.993 RESID 85 (L): H 9.312 9.312 7.893 1.419 N HA C CA CB H RESID 4 (T): ----- 0.195 ----- -1.391 2.400 ----- RESID 5 (A): ----- -0.345 1.298 1.828 -1.531 ----- RESID 6 (K): -0.001 0.118 ----- -1.378 1.376 -0.551 RESID 7 (L): 1.579 -0.167 ----- 0.010 -0.172 0.761 RESID 9 (N): ----- -0.049 -0.220 1.255 -0.336 ----- RESID 10 (E): -7.575 -0.253 -0.055 2.328 -0.014 -0.812 RESID 11 (E): -2.356 -0.008 0.966 0.700 -0.355 0.747 RESID 12 (K): 1.133 -0.042 0.935 0.639 0.950 0.007 RESID 13 (L): 1.621 -0.118 -0.305 0.241 -0.304 0.620 RESID 14 (V): -0.444 -0.107 -0.683 0.487 -0.060 0.417 RESID 15 (K): -1.927 -0.048 0.376 0.525 0.413 -0.462 RESID 16 (K): 0.577 -0.164 -0.543 -0.064 -0.545 -0.068 RESID 17 (A): 0.092 -0.283 0.822 0.589 0.755 0.946 RESID 18 (L): -2.525 0.135 1.585 0.205 -0.361 0.440 RESID 19 (E): 2.004 0.004 -0.184 -0.001 0.028 0.108 RESID 20 (I): 1.408 -0.134 0.428 -0.058 0.259 0.245 RESID 21 (G): 2.583 ----- -1.137 0.062 ----- 1.105 RESID 22 (G): -3.556 ----- 0.741 0.523 ----- 0.147 RESID 23 (K): 2.398 0.060 0.273 0.578 -0.125 -0.204 RESID 24 (M): 0.553 -0.162 0.141 0.405 1.203 0.053 RESID 25 (A): -0.311 -0.102 0.754 0.696 -0.412 0.296 RESID 26 (K): 0.031 -0.054 1.456 -0.152 -0.343 0.207 RESID 27 (M): 1.653 -0.013 -0.553 0.366 -0.297 -0.038 RESID 28 (Q): -0.256 0.090 -1.558 -1.155 -0.732 -0.456 RESID 29 (G): 1.159 ----- 1.250 0.868 ----- -0.012 RESID 30 (F): 1.593 -0.259 ----- 0.567 -2.724 0.438 RESID 31 (D): ----- -0.203 -0.002 -1.166 -0.676 ----- RESID 32 (L): -3.179 -0.156 ----- -0.643 -1.188 -0.204 RESID 34 (Q): ----- -0.099 -2.680 -2.740 1.297 ----- RESID 35 (S): -4.739 -0.110 ----- -4.446 1.847 -0.769 RESID 36 (P): ----- 0.611 ----- -1.493 3.253 ----- RESID 38 (P): ----- -0.166 1.328 1.476 0.472 ----- RESID 39 (V): 3.755 -0.184 -0.214 -0.015 0.840 -1.559 RESID 40 (R): 2.819 -0.118 -0.511 -0.089 0.692 0.144 RESID 41 (V): -2.066 -0.301 -0.767 -0.239 1.288 0.852 RESID 42 (K): -1.823 -0.224 -1.571 1.218 -0.377 -0.140 RESID 43 (A): -2.835 -0.041 0.777 -0.024 1.085 0.315 RESID 44 (V): -0.637 -0.238 -0.601 0.155 -0.063 -0.014 RESID 45 (Y): -1.225 -0.146 -2.072 -0.092 0.600 -0.021 RESID 46 (L): 0.479 -0.079 1.081 0.219 -0.083 0.779 RESID 47 (F): 0.246 0.028 -0.788 -0.618 -0.348 -0.176 RESID 48 (L): 1.173 -0.017 1.097 -0.334 0.031 0.167 RESID 49 (V): 2.490 -0.165 1.798 0.215 0.837 0.105 RESID 50 (D): 2.789 -0.134 0.396 0.798 -0.742 0.029 RESID 51 (A): 0.346 -0.214 0.179 0.150 -0.629 0.532 RESID 52 (K): -0.898 0.083 -0.540 -0.589 -1.043 0.459 RESID 53 (Q): -1.016 -0.208 -0.965 -1.121 0.308 0.117 RESID 54 (I): 0.291 -0.352 -0.690 -0.245 1.010 -0.659 RESID 55 (A): 4.321 -0.213 ----- -0.153 -0.952 -0.140 RESID 56 (P): ----- -0.179 1.495 -0.064 -0.707 ----- RESID 57 (L): 0.573 -0.356 ----- 0.310 0.617 -0.381 RESID 58 (P): ----- -0.029 0.207 0.021 -0.482 ----- RESID 59 (D): 1.423 -0.188 ----- 0.688 -0.186 -0.115 RESID 60 (S): ----- -0.118 0.176 -1.334 -0.581 ----- RESID 61 (K): 2.350 0.091 -1.488 -0.204 0.542 0.287 RESID 62 (L): -2.771 -0.092 -0.111 -0.128 0.339 -0.280 RESID 63 (D): -2.104 -0.235 ----- -0.822 -1.453 0.107 RESID 64 (G): ----- ----- -0.172 0.542 ----- ----- RESID 65 (A): -0.568 0.051 1.418 0.664 -0.529 0.314 RESID 66 (N): 1.126 -0.033 1.115 0.513 0.926 0.475 RESID 67 (I): -0.092 -0.378 -0.005 2.967 1.246 -0.198 RESID 68 (K): -0.726 -0.268 -1.364 1.575 0.157 0.153 RESID 69 (H): -2.513 -0.167 -0.706 -0.168 -0.251 -0.066 RESID 70 (R): -2.476 -0.027 0.602 -0.607 -0.347 -0.092 RESID 71 (L): 1.038 -0.043 -0.623 0.388 0.684 0.252 RESID 72 (A): -1.843 -0.148 -0.553 0.384 0.444 0.419 RESID 73 (L): -0.940 -0.300 0.472 -0.479 1.107 0.296 RESID 74 (W): -1.502 0.087 -0.077 -1.258 -1.671 -0.203 RESID 75 (I): -2.079 0.413 0.002 -2.939 -0.449 -0.187 RESID 76 (H): 1.918 -0.358 0.956 1.642 1.519 0.267 RESID 77 (A): -2.129 -0.413 -0.305 -0.079 0.022 -0.136 RESID 78 (A): -2.656 0.139 0.176 -1.228 0.558 -0.282 RESID 79 (L): 0.195 -0.074 ----- -0.029 -0.302 -0.378 RESID 80 (P): ----- 0.056 -0.284 -1.940 0.365 ----- RESID 81 (D): 3.575 -0.598 ----- 3.042 -1.963 0.625 RESID 83 (D): ----- -0.024 ----- -0.761 -2.404 ----- RESID 84 (P): ----- -0.065 1.165 1.208 0.051 ----- RESID 85 (L): 1.175 0.391 0.167 -0.737 1.993 1.419 DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 64 Average Difference: 0.145 +/- 2.187 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 83 Average Difference: 0.081 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 64 Average Difference: -0.052 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 79 Average Difference: -0.005 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 75 Average Difference: -0.056 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 64 Average Difference: -0.095 +/- 0.483 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 3.852 0.455 RESID 3 (K): CA 56.870 56.870 58.316 -1.446 RESID 3 (K): CB 32.870 32.870 32.235 0.635 RESID 4 (T): HA 4.217 4.217 4.010 0.207 RESID 4 (T): CA 61.800 61.800 63.387 -1.587 RESID 4 (T): CB 70.020 70.020 68.411 1.609 RESID 5 (A): HA 4.205 4.205 4.659 -0.454 RESID 5 (A): C 177.085 177.085 177.124 -0.039 RESID 5 (A): CA 52.940 52.940 51.714 1.226 RESID 5 (A): CB 19.350 19.350 19.814 -0.464 RESID 6 (K): N 120.316 120.316 121.920 -1.604 RESID 6 (K): HA 4.243 4.243 4.209 0.034 RESID 6 (K): CA 56.140 56.140 56.043 0.097 RESID 6 (K): CB 33.290 33.290 30.547 2.743 RESID 6 (K): H 8.035 8.035 7.832 0.203 RESID 7 (L): N 124.900 124.900 123.337 1.563 RESID 7 (L): HA 4.253 4.253 4.497 -0.244 RESID 7 (L): CA 54.870 54.870 54.965 -0.095 RESID 7 (L): CB 42.380 42.380 42.794 -0.414 RESID 7 (L): H 8.782 8.782 7.920 0.862 RESID 9 (N): HA 4.706 4.706 4.740 -0.034 RESID 9 (N): C 175.856 175.856 175.111 0.745 RESID 9 (N): CA 53.800 53.800 53.125 0.675 RESID 9 (N): CB 38.010 38.010 38.202 -0.192 RESID 10 (E): N 119.396 119.396 124.877 -5.481 RESID 10 (E): HA 3.655 3.655 3.831 -0.176 RESID 10 (E): C 177.454 177.454 177.829 -0.375 RESID 10 (E): CA 61.660 61.660 59.610 2.050 RESID 10 (E): CB 29.900 29.900 29.925 -0.025 RESID 10 (E): H 7.922 7.922 8.111 -0.189 RESID 11 (E): N 117.048 117.048 118.572 -1.524 RESID 11 (E): HA 3.991 3.991 3.982 0.009 RESID 11 (E): C 179.727 179.727 179.187 0.540 RESID 11 (E): CA 60.120 60.120 59.542 0.578 RESID 11 (E): CB 29.020 29.020 28.696 0.324 RESID 11 (E): H 8.725 8.725 8.719 0.006 RESID 12 (K): N 118.908 118.908 118.191 0.717 RESID 12 (K): HA 4.014 4.014 4.055 -0.041 RESID 12 (K): C 179.947 179.947 178.914 1.033 RESID 12 (K): CA 59.570 59.570 59.220 0.350 RESID 12 (K): CB 32.960 32.960 32.066 0.894 RESID 12 (K): H 7.659 7.659 7.585 0.074 RESID 13 (L): N 121.257 121.257 119.501 1.756 RESID 13 (L): HA 4.019 4.019 4.086 -0.067 RESID 13 (L): C 178.691 178.691 179.156 -0.465 RESID 13 (L): CA 58.040 58.040 58.047 -0.007 RESID 13 (L): CB 41.460 41.460 41.595 -0.135 RESID 13 (L): H 8.094 8.094 7.428 0.666 RESID 14 (V): N 120.164 120.164 120.320 -0.156 RESID 14 (V): HA 3.388 3.388 3.550 -0.162 RESID 14 (V): C 177.550 177.550 178.462 -0.912 RESID 14 (V): CA 67.610 67.610 67.079 0.532 RESID 14 (V): CB 31.250 31.250 31.452 -0.202 RESID 14 (V): H 8.730 8.730 8.429 0.301 RESID 15 (K): N 117.870 117.870 118.707 -0.837 RESID 15 (K): HA 3.882 3.882 4.001 -0.119 RESID 15 (K): C 179.385 179.385 178.983 0.402 RESID 15 (K): CA 60.530 60.530 59.831 0.699 RESID 15 (K): CB 32.570 32.570 32.136 0.434 RESID 15 (K): H 7.573 7.573 7.982 -0.409 RESID 16 (K): N 119.844 119.844 120.173 -0.329 RESID 16 (K): HA 4.219 4.219 4.139 0.080 RESID 16 (K): C 178.033 178.033 178.374 -0.341 RESID 16 (K): CA 58.240 58.240 58.393 -0.153 RESID 16 (K): CB 31.580 31.580 32.033 -0.454 RESID 16 (K): H 7.686 7.686 7.944 -0.258 RESID 17 (A): N 122.170 122.170 121.983 0.187 RESID 17 (A): HA 4.217 4.217 4.518 -0.301 RESID 17 (A): C 180.658 180.658 179.840 0.818 RESID 17 (A): CA 55.640 55.640 55.056 0.584 RESID 17 (A): CB 19.320 19.320 18.564 0.756 RESID 17 (A): H 8.899 8.899 7.973 0.926 RESID 18 (L): N 116.351 116.351 118.423 -2.072 RESID 18 (L): HA 4.084 4.084 3.960 0.124 RESID 18 (L): C 180.429 180.429 178.692 1.737 RESID 18 (L): CA 57.930 57.930 57.514 0.416 RESID 18 (L): CB 41.210 41.210 41.483 -0.273 RESID 18 (L): H 8.572 8.572 8.112 0.460 RESID 19 (E): N 121.497 121.497 119.063 2.434 RESID 19 (E): HA 4.068 4.068 4.071 -0.003 RESID 19 (E): C 179.411 179.411 179.598 -0.187 RESID 19 (E): CA 59.500 59.500 59.317 0.183 RESID 19 (E): CB 29.740 29.740 29.378 0.362 RESID 19 (E): H 7.889 7.889 7.674 0.215 RESID 20 (I): N 120.536 120.536 118.897 1.639 RESID 20 (I): HA 3.859 3.859 4.015 -0.156 RESID 20 (I): C 179.227 179.227 178.802 0.425 RESID 20 (I): CA 63.780 63.780 63.780 0.000 RESID 20 (I): CB 37.140 37.140 36.886 0.254 RESID 20 (I): H 8.805 8.805 8.434 0.371 RESID 21 (G): N 109.481 109.481 107.036 2.445 RESID 21 (G): C 175.075 175.075 176.222 -1.147 RESID 21 (G): CA 47.470 47.470 47.484 -0.014 RESID 21 (G): H 9.513 9.513 8.448 1.065 RESID 22 (G): N 106.770 106.770 110.557 -3.787 RESID 22 (G): C 176.462 176.462 175.796 0.666 RESID 22 (G): CA 47.070 47.070 46.714 0.356 RESID 22 (G): H 7.967 7.967 7.927 0.040 RESID 23 (K): N 123.825 123.825 121.636 2.189 RESID 23 (K): HA 4.082 4.082 4.068 0.014 RESID 23 (K): C 178.928 178.928 178.875 0.053 RESID 23 (K): CA 59.680 59.680 58.854 0.826 RESID 23 (K): CB 32.070 32.070 31.857 0.213 RESID 23 (K): H 7.718 7.718 8.064 -0.346 RESID 24 (M): N 120.113 120.113 119.633 0.480 RESID 24 (M): HA 4.030 4.030 4.177 -0.147 RESID 24 (M): C 178.340 178.340 178.129 0.211 RESID 24 (M): CA 59.510 59.510 59.346 0.164 RESID 24 (M): CB 33.840 33.840 32.579 1.261 RESID 24 (M): H 8.337 8.337 8.240 0.097 RESID 25 (A): N 120.985 120.985 121.265 -0.280 RESID 25 (A): HA 3.186 3.186 3.339 -0.153 RESID 25 (A): C 179.885 179.885 179.243 0.642 RESID 25 (A): CA 55.440 55.440 54.835 0.605 RESID 25 (A): CB 16.990 16.990 17.189 -0.199 RESID 25 (A): H 7.698 7.698 7.465 0.233 RESID 26 (K): N 119.895 119.895 119.549 0.346 RESID 26 (K): HA 4.148 4.148 4.214 -0.066 RESID 26 (K): C 181.263 181.263 179.903 1.360 RESID 26 (K): CA 58.890 58.890 59.133 -0.243 RESID 26 (K): CB 32.060 32.060 32.377 -0.317 RESID 26 (K): H 7.826 7.826 7.736 0.090 RESID 27 (M): N 119.293 119.293 117.974 1.319 RESID 27 (M): HA 4.203 4.203 4.160 0.043 RESID 27 (M): C 177.708 177.708 178.465 -0.757 RESID 27 (M): CA 58.470 58.470 58.272 0.198 RESID 27 (M): CB 32.330 32.330 32.616 -0.286 RESID 27 (M): H 8.154 8.154 7.945 0.209 RESID 28 (Q): N 116.076 116.076 115.858 0.218 RESID 28 (Q): HA 4.390 4.390 4.260 0.130 RESID 28 (Q): C 175.364 175.364 177.073 -1.709 RESID 28 (Q): CA 55.610 55.610 56.530 -0.920 RESID 28 (Q): CB 29.260 29.260 29.708 -0.448 RESID 28 (Q): H 7.419 7.419 8.027 -0.608 RESID 29 (G): N 106.674 106.674 105.627 1.047 RESID 29 (G): C 174.021 174.021 172.733 1.288 RESID 29 (G): CA 45.490 45.490 44.646 0.844 RESID 29 (G): H 7.737 7.737 7.742 -0.005 RESID 30 (F): N 120.626 120.626 119.104 1.522 RESID 30 (F): HA 4.555 4.555 4.768 -0.213 RESID 30 (F): CA 57.080 57.080 56.502 0.578 RESID 30 (F): CB 39.900 39.900 42.969 -3.070 RESID 30 (F): H 8.084 8.084 7.647 0.437 RESID 31 (D): HA 4.640 4.640 4.888 -0.248 RESID 31 (D): C 174.873 174.873 175.027 -0.154 RESID 31 (D): CA 53.150 53.150 53.970 -0.820 RESID 31 (D): CB 41.020 41.020 41.353 -0.333 RESID 32 (L): N 123.295 123.295 126.315 -3.020 RESID 32 (L): HA 4.532 4.532 4.627 -0.095 RESID 32 (L): CA 52.330 52.330 53.711 -1.381 RESID 32 (L): CB 40.880 40.880 41.909 -1.029 RESID 32 (L): H 8.122 8.122 8.441 -0.319 RESID 34 (Q): HA 4.089 4.089 4.306 -0.217 RESID 34 (Q): C 175.224 175.224 175.851 -0.627 RESID 34 (Q): CA 55.610 55.610 55.552 0.058 RESID 34 (Q): CB 30.150 30.150 28.814 1.336 RESID 35 (S): N 111.628 111.628 117.597 -5.969 RESID 35 (S): HA 4.291 4.291 4.357 -0.067 RESID 35 (S): CA 56.170 56.170 57.357 -1.187 RESID 35 (S): CB 63.830 63.830 62.700 1.129 RESID 35 (S): H 7.546 7.546 7.745 -0.199 RESID 36 (P): HA 4.937 4.937 4.115 0.822 RESID 36 (P): CA 62.600 62.600 65.460 -2.860 RESID 36 (P): CB 35.120 35.120 32.009 3.111 RESID 38 (P): HA 4.243 4.243 4.334 -0.091 RESID 38 (P): C 179.736 179.736 178.522 1.214 RESID 38 (P): CA 66.740 66.740 65.640 1.100 RESID 38 (P): CB 31.440 31.440 31.347 0.093 RESID 39 (V): N 117.011 117.011 114.085 2.926 RESID 39 (V): HA 3.641 3.641 3.799 -0.158 RESID 39 (V): C 177.498 177.498 177.830 -0.332 RESID 39 (V): CA 65.150 65.150 65.572 -0.422 RESID 39 (V): CB 32.160 32.160 31.223 0.938 RESID 39 (V): H 6.494 6.494 8.157 -1.663 RESID 40 (R): N 122.921 122.921 120.175 2.746 RESID 40 (R): HA 3.872 3.872 4.137 -0.265 RESID 40 (R): C 178.059 178.059 178.950 -0.891 RESID 40 (R): CA 59.570 59.570 59.107 0.463 RESID 40 (R): CB 30.520 30.520 30.288 0.232 RESID 40 (R): H 7.654 7.654 7.502 0.152 RESID 41 (V): N 117.659 117.659 120.439 -2.780 RESID 41 (V): HA 3.431 3.431 3.633 -0.202 RESID 41 (V): C 177.076 177.076 177.591 -0.515 RESID 41 (V): CA 66.240 66.240 66.970 -0.730 RESID 41 (V): CB 32.260 32.260 31.476 0.784 RESID 41 (V): H 8.429 8.429 8.040 0.389 RESID 42 (K): N 117.870 117.870 119.675 -1.805 RESID 42 (K): HA 3.880 3.880 4.065 -0.185 RESID 42 (K): C 177.181 177.181 178.605 -1.424 RESID 42 (K): CA 60.110 60.110 58.974 1.136 RESID 42 (K): CB 31.860 31.860 32.130 -0.270 RESID 42 (K): H 7.442 7.442 8.023 -0.581 RESID 43 (A): N 119.434 119.434 122.254 -2.820 RESID 43 (A): HA 4.117 4.117 4.117 0.000 RESID 43 (A): C 180.745 180.745 179.981 0.764 RESID 43 (A): CA 55.110 55.110 55.145 -0.035 RESID 43 (A): CB 19.260 19.260 18.173 1.087 RESID 43 (A): H 8.244 8.244 7.746 0.498 RESID 44 (V): N 118.947 118.947 118.788 0.159 RESID 44 (V): HA 3.450 3.450 3.606 -0.156 RESID 44 (V): C 176.874 176.874 177.511 -0.637 RESID 44 (V): CA 67.180 67.180 66.729 0.451 RESID 44 (V): CB 31.320 31.320 31.748 -0.428 RESID 44 (V): H 8.075 8.075 8.008 0.067 RESID 45 (Y): N 119.902 119.902 121.322 -1.420 RESID 45 (Y): HA 3.785 3.785 3.963 -0.178 RESID 45 (Y): C 175.250 175.250 177.169 -1.919 RESID 45 (Y): CA 61.790 61.790 61.909 -0.119 RESID 45 (Y): CB 38.770 38.770 38.334 0.436 RESID 45 (Y): H 7.826 7.826 7.923 -0.097 RESID 46 (L): N 118.684 118.684 118.377 0.307 RESID 46 (L): HA 3.413 3.413 3.627 -0.214 RESID 46 (L): C 179.938 179.938 178.944 0.994 RESID 46 (L): CA 57.750 57.750 57.638 0.112 RESID 46 (L): CB 41.470 41.470 41.498 -0.028 RESID 46 (L): H 8.688 8.688 7.983 0.705 RESID 47 (F): N 120.305 120.305 120.135 0.170 RESID 47 (F): HA 3.939 3.939 3.886 0.053 RESID 47 (F): C 176.242 176.242 177.009 -0.767 RESID 47 (F): CA 60.560 60.560 61.218 -0.658 RESID 47 (F): CB 38.440 38.440 38.801 -0.361 RESID 47 (F): H 7.775 7.775 7.852 -0.077 RESID 48 (L): N 119.959 119.959 118.736 1.223 RESID 48 (L): HA 3.183 3.183 3.131 0.052 RESID 48 (L): C 179.639 179.639 178.534 1.105 RESID 48 (L): CA 57.160 57.160 57.239 -0.079 RESID 48 (L): CB 41.200 41.200 41.241 -0.041 RESID 48 (L): H 7.987 7.987 7.811 0.176 RESID 49 (V): N 121.927 121.927 119.182 2.745 RESID 49 (V): HA 3.696 3.696 3.664 0.032 RESID 49 (V): C 181.018 181.018 178.323 2.695 RESID 49 (V): CA 65.440 65.440 65.620 -0.180 RESID 49 (V): CB 31.500 31.500 31.462 0.038 RESID 49 (V): H 7.922 7.922 7.927 -0.005 RESID 50 (D): N 124.825 124.825 120.158 4.667 RESID 50 (D): HA 4.190 4.190 4.248 -0.058 RESID 50 (D): C 177.577 177.577 177.121 0.456 RESID 50 (D): CA 57.440 57.440 56.896 0.544 RESID 50 (D): CB 40.250 40.250 41.008 -0.758 RESID 50 (D): H 7.788 7.788 7.694 0.094 RESID 51 (A): N 119.113 119.113 119.925 -0.812 RESID 51 (A): HA 4.053 4.053 4.080 -0.027 RESID 51 (A): C 176.400 176.400 176.816 -0.416 RESID 51 (A): CA 51.660 51.660 52.955 -1.295 RESID 51 (A): CB 17.930 17.930 18.478 -0.548 RESID 51 (A): H 7.858 7.858 7.352 0.506 RESID 52 (K): N 113.679 113.679 112.917 0.762 RESID 52 (K): HA 3.946 3.946 3.972 -0.026 RESID 52 (K): C 176.225 176.225 176.885 -0.660 RESID 52 (K): CA 56.980 56.980 57.321 -0.341 RESID 52 (K): CB 28.130 28.130 28.859 -0.729 RESID 52 (K): H 7.770 7.770 7.609 0.161 RESID 53 (Q): N 114.999 114.999 115.596 -0.597 RESID 53 (Q): HA 4.097 4.097 4.174 -0.077 RESID 53 (Q): C 175.400 175.400 176.271 -0.871 RESID 53 (Q): CA 56.290 56.290 57.720 -1.430 RESID 53 (Q): CB 30.110 30.110 29.363 0.747 RESID 53 (Q): H 8.171 8.171 8.007 0.164 RESID 54 (I): N 111.878 111.878 110.843 1.035 RESID 54 (I): HA 4.236 4.236 4.566 -0.330 RESID 54 (I): C 173.609 173.609 174.239 -0.630 RESID 54 (I): CA 58.820 58.820 58.865 -0.045 RESID 54 (I): CB 42.140 42.140 40.984 1.156 RESID 54 (I): H 6.595 6.595 7.205 -0.610 RESID 55 (A): N 127.849 127.849 123.032 4.817 RESID 55 (A): HA 4.454 4.454 4.674 -0.220 RESID 55 (A): CA 49.690 49.690 49.769 -0.079 RESID 55 (A): CB 17.520 17.520 18.343 -0.823 RESID 55 (A): H 8.311 8.311 8.395 -0.084 RESID 56 (P): HA 4.403 4.403 4.488 -0.085 RESID 56 (P): C 178.244 178.244 176.753 1.491 RESID 56 (P): CA 62.480 62.480 62.690 -0.210 RESID 56 (P): CB 31.720 31.720 32.495 -0.775 RESID 57 (L): N 123.933 123.933 120.631 3.302 RESID 57 (L): HA 4.342 4.342 4.849 -0.507 RESID 57 (L): CA 53.100 53.100 52.334 0.765 RESID 57 (L): CB 41.890 41.890 42.276 -0.386 RESID 57 (L): H 8.136 8.136 8.355 -0.219 RESID 58 (P): HA 4.433 4.433 4.523 -0.090 RESID 58 (P): C 177.146 177.146 176.746 0.400 RESID 58 (P): CA 62.420 62.420 62.320 0.100 RESID 58 (P): CB 32.150 32.150 32.635 -0.485 RESID 59 (D): N 121.433 121.433 120.844 0.589 RESID 59 (D): HA 4.229 4.229 4.322 -0.093 RESID 59 (D): CA 57.250 57.250 57.396 -0.146 RESID 59 (D): CB 40.110 40.110 40.531 -0.421 RESID 59 (D): H 8.536 8.536 8.666 -0.130 RESID 60 (S): HA 4.202 4.202 4.311 -0.109 RESID 60 (S): C 175.189 175.189 175.245 -0.056 RESID 60 (S): CA 59.140 59.140 60.549 -1.409 RESID 60 (S): CB 62.680 62.680 62.928 -0.248 RESID 61 (K): N 121.599 121.599 119.257 2.342 RESID 61 (K): HA 4.512 4.512 4.428 0.084 RESID 61 (K): C 174.153 174.153 175.569 -1.416 RESID 61 (K): CA 54.570 54.570 54.821 -0.251 RESID 61 (K): CB 33.640 33.640 33.087 0.553 RESID 61 (K): H 7.872 7.872 7.558 0.314 RESID 62 (L): N 119.895 119.895 122.611 -2.716 RESID 62 (L): HA 4.195 4.195 4.196 -0.001 RESID 62 (L): C 175.233 175.233 175.735 -0.502 RESID 62 (L): CA 54.070 54.070 54.626 -0.556 RESID 62 (L): CB 40.470 40.470 40.263 0.207 RESID 62 (L): H 7.075 7.075 7.422 -0.347 RESID 63 (D): N 121.708 121.708 125.218 -3.510 RESID 63 (D): HA 4.581 4.581 4.754 -0.173 RESID 63 (D): CA 52.240 52.240 53.304 -1.064 RESID 63 (D): CB 42.730 42.730 44.195 -1.465 RESID 63 (D): H 7.908 7.908 7.653 0.255 RESID 64 (G): C 175.347 175.347 175.430 -0.083 RESID 64 (G): CA 48.060 48.060 47.521 0.539 RESID 65 (A): N 122.874 122.874 123.249 -0.375 RESID 65 (A): HA 4.053 4.053 4.042 0.011 RESID 65 (A): C 180.939 180.939 179.311 1.628 RESID 65 (A): CA 55.500 55.500 54.603 0.897 RESID 65 (A): CB 18.220 18.220 18.864 -0.644 RESID 65 (A): H 8.153 8.153 7.769 0.384 RESID 66 (N): N 118.152 118.152 117.454 0.698 RESID 66 (N): HA 4.462 4.462 4.518 -0.056 RESID 66 (N): C 178.595 178.595 177.537 1.058 RESID 66 (N): CA 56.670 56.670 56.181 0.489 RESID 66 (N): CB 39.540 39.540 38.572 0.968 RESID 66 (N): H 8.283 8.283 7.697 0.586 RESID 67 (I): N 121.247 121.247 121.281 -0.034 RESID 67 (I): HA 3.124 3.124 3.444 -0.320 RESID 67 (I): C 177.612 177.612 177.550 0.062 RESID 67 (I): CA 66.410 66.410 63.488 2.922 RESID 67 (I): CB 37.970 37.970 36.484 1.486 RESID 67 (I): H 8.275 8.275 8.444 -0.169 RESID 68 (K): N 118.049 118.049 118.792 -0.743 RESID 68 (K): HA 3.656 3.656 3.948 -0.292 RESID 68 (K): C 177.620 177.620 179.186 -1.566 RESID 68 (K): CA 61.490 61.490 59.882 1.609 RESID 68 (K): CB 32.330 32.330 32.106 0.224 RESID 68 (K): H 8.213 8.213 7.992 0.221 RESID 69 (H): N 116.537 116.537 118.808 -2.271 RESID 69 (H): HA 4.323 4.323 4.437 -0.114 RESID 69 (H): C 176.751 176.751 177.535 -0.784 RESID 69 (H): CA 59.570 59.570 59.489 0.081 RESID 69 (H): CB 29.700 29.700 30.276 -0.577 RESID 69 (H): H 7.647 7.647 8.100 -0.453 RESID 70 (R): N 116.723 116.723 119.344 -2.621 RESID 70 (R): HA 4.064 4.064 4.080 -0.016 RESID 70 (R): C 179.701 179.701 179.024 0.677 RESID 70 (R): CA 58.210 58.210 58.825 -0.615 RESID 70 (R): CB 29.360 29.360 29.867 -0.507 RESID 70 (R): H 7.866 7.866 7.980 -0.114 RESID 71 (L): N 119.613 119.613 118.394 1.219 RESID 71 (L): HA 4.199 4.199 4.264 -0.065 RESID 71 (L): C 178.226 178.226 178.887 -0.661 RESID 71 (L): CA 58.170 58.170 57.647 0.523 RESID 71 (L): CB 41.910 41.910 41.209 0.702 RESID 71 (L): H 8.388 8.388 8.013 0.375 RESID 72 (A): N 121.292 121.292 123.257 -1.965 RESID 72 (A): HA 3.918 3.918 4.065 -0.147 RESID 72 (A): C 179.113 179.113 179.729 -0.616 RESID 72 (A): CA 55.500 55.500 55.150 0.350 RESID 72 (A): CB 18.900 18.900 18.505 0.395 RESID 72 (A): H 8.411 8.411 8.131 0.280 RESID 73 (L): N 117.024 117.024 118.216 -1.192 RESID 73 (L): HA 3.918 3.918 4.308 -0.390 RESID 73 (L): C 179.710 179.710 179.266 0.444 RESID 73 (L): CA 57.870 57.870 58.374 -0.504 RESID 73 (L): CB 42.720 42.720 41.679 1.041 RESID 73 (L): H 8.106 8.106 7.834 0.272 RESID 74 (W): N 121.106 121.106 122.555 -1.449 RESID 74 (W): HA 4.360 4.360 4.276 0.084 RESID 74 (W): C 177.989 177.989 178.262 -0.273 RESID 74 (W): CA 60.570 60.570 61.706 -1.136 RESID 74 (W): CB 27.690 27.690 29.317 -1.627 RESID 74 (W): H 7.947 7.947 8.097 -0.150 RESID 75 (I): N 117.678 117.678 118.956 -1.278 RESID 75 (I): HA 3.415 3.415 3.219 0.196 RESID 75 (I): C 176.839 176.839 177.360 -0.521 RESID 75 (I): CA 59.300 59.300 62.224 -2.924 RESID 75 (I): CB 37.250 37.250 37.712 -0.462 RESID 75 (I): H 7.945 7.945 7.998 -0.053 RESID 76 (H): N 122.324 122.324 120.128 2.196 RESID 76 (H): HA 3.737 3.737 4.145 -0.408 RESID 76 (H): C 178.042 178.042 177.082 0.960 RESID 76 (H): CA 61.490 61.490 59.129 2.361 RESID 76 (H): CB 31.860 31.860 30.341 1.519 RESID 76 (H): H 8.422 8.422 7.914 0.508 RESID 77 (A): N 118.024 118.024 120.930 -2.906 RESID 77 (A): HA 3.961 3.961 4.006 -0.045 RESID 77 (A): C 177.893 177.893 177.991 -0.098 RESID 77 (A): CA 53.810 53.810 54.000 -0.190 RESID 77 (A): CB 18.620 18.620 18.702 -0.082 RESID 77 (A): H 7.552 7.552 7.556 -0.004 RESID 78 (A): N 118.242 118.242 119.384 -1.142 RESID 78 (A): HA 4.107 4.107 4.134 -0.027 RESID 78 (A): C 178.165 178.165 178.075 0.090 RESID 78 (A): CA 51.990 51.990 52.829 -0.839 RESID 78 (A): CB 19.180 19.180 18.798 0.382 RESID 78 (A): H 7.040 7.040 7.246 -0.206 RESID 79 (L): N 119.780 119.780 121.609 -1.829 RESID 79 (L): HA 4.254 4.254 4.631 -0.377 RESID 79 (L): CA 53.130 53.130 52.069 1.061 RESID 79 (L): CB 41.410 41.410 42.083 -0.673 RESID 79 (L): H 7.160 7.160 7.529 -0.369 RESID 80 (P): HA 4.413 4.413 4.310 0.103 RESID 80 (P): C 176.769 176.769 176.860 -0.091 RESID 80 (P): CA 62.450 62.450 64.304 -1.854 RESID 80 (P): CB 32.310 32.310 32.158 0.152 RESID 81 (D): N 119.094 119.094 117.495 1.599 RESID 81 (D): HA 4.162 4.162 4.390 -0.228 RESID 81 (D): CA 56.610 56.610 54.802 1.808 RESID 81 (D): CB 40.460 40.460 40.980 -0.520 RESID 81 (D): H 8.403 8.403 8.265 0.138 RESID 83 (D): HA 4.584 4.584 4.727 -0.143 RESID 83 (D): CA 53.400 53.400 51.937 1.463 RESID 83 (D): CB 38.730 38.730 41.660 -2.930 RESID 84 (P): HA 4.365 4.365 4.477 -0.112 RESID 84 (P): C 177.462 177.462 176.571 0.891 RESID 84 (P): CA 64.600 64.600 63.111 1.489 RESID 84 (P): CB 32.600 32.600 31.930 0.670 RESID 85 (L): N 118.299 118.299 114.445 3.854 RESID 85 (L): HA 4.320 4.320 3.866 0.454 RESID 85 (L): C 176.655 176.655 176.400 0.255 RESID 85 (L): CA 54.450 54.450 55.919 -1.469 RESID 85 (L): CB 41.730 41.730 39.091 2.639 RESID 85 (L): H 9.312 9.312 8.074 1.238 N HA C CA CB H RESID 4 (T): ----- 0.207 ----- -1.587 1.609 ----- RESID 5 (A): ----- -0.454 -0.039 1.226 -0.464 ----- RESID 6 (K): -1.604 0.034 ----- 0.097 2.743 0.203 RESID 7 (L): 1.563 -0.244 ----- -0.095 -0.414 0.862 RESID 9 (N): ----- -0.034 0.745 0.675 -0.192 ----- RESID 10 (E): -5.481 -0.176 -0.375 2.050 -0.025 -0.189 RESID 11 (E): -1.524 0.009 0.540 0.578 0.324 0.006 RESID 12 (K): 0.717 -0.041 1.033 0.350 0.894 0.074 RESID 13 (L): 1.756 -0.067 -0.465 -0.007 -0.135 0.666 RESID 14 (V): -0.156 -0.162 -0.912 0.532 -0.202 0.301 RESID 15 (K): -0.837 -0.119 0.402 0.699 0.434 -0.409 RESID 16 (K): -0.329 0.080 -0.341 -0.153 -0.454 -0.258 RESID 17 (A): 0.187 -0.301 0.818 0.584 0.756 0.926 RESID 18 (L): -2.072 0.124 1.737 0.416 -0.273 0.460 RESID 19 (E): 2.434 -0.003 -0.187 0.183 0.362 0.215 RESID 20 (I): 1.639 -0.156 0.425 0.000 0.254 0.371 RESID 21 (G): 2.445 ----- -1.147 -0.014 ----- 1.065 RESID 22 (G): -3.787 ----- 0.666 0.356 ----- 0.040 RESID 23 (K): 2.189 0.014 0.053 0.826 0.213 -0.346 RESID 24 (M): 0.480 -0.147 0.211 0.164 1.261 0.097 RESID 25 (A): -0.280 -0.153 0.642 0.605 -0.199 0.233 RESID 26 (K): 0.346 -0.066 1.360 -0.243 -0.317 0.090 RESID 27 (M): 1.319 0.043 -0.757 0.198 -0.286 0.209 RESID 28 (Q): 0.218 0.130 -1.709 -0.920 -0.448 -0.608 RESID 29 (G): 1.047 ----- 1.288 0.844 ----- -0.005 RESID 30 (F): 1.522 -0.213 ----- 0.578 -3.070 0.437 RESID 31 (D): ----- -0.248 -0.154 -0.820 -0.333 ----- RESID 32 (L): -3.020 -0.095 ----- -1.381 -1.029 -0.319 RESID 34 (Q): ----- -0.217 -0.627 0.058 1.336 ----- RESID 35 (S): -5.969 -0.067 ----- -1.187 1.129 -0.199 RESID 36 (P): ----- 0.822 ----- -2.860 3.111 ----- RESID 38 (P): ----- -0.091 1.214 1.100 0.093 ----- RESID 39 (V): 2.926 -0.158 -0.332 -0.422 0.938 -1.663 RESID 40 (R): 2.746 -0.265 -0.891 0.463 0.232 0.152 RESID 41 (V): -2.780 -0.202 -0.515 -0.730 0.784 0.389 RESID 42 (K): -1.805 -0.185 -1.424 1.136 -0.270 -0.581 RESID 43 (A): -2.820 0.000 0.764 -0.035 1.087 0.498 RESID 44 (V): 0.159 -0.156 -0.637 0.451 -0.428 0.067 RESID 45 (Y): -1.420 -0.178 -1.919 -0.119 0.436 -0.097 RESID 46 (L): 0.307 -0.214 0.994 0.112 -0.028 0.705 RESID 47 (F): 0.170 0.053 -0.767 -0.658 -0.361 -0.077 RESID 48 (L): 1.223 0.052 1.105 -0.079 -0.041 0.176 RESID 49 (V): 2.745 0.032 2.695 -0.180 0.038 -0.005 RESID 50 (D): 4.667 -0.058 0.456 0.544 -0.758 0.094 RESID 51 (A): -0.812 -0.027 -0.416 -1.295 -0.548 0.506 RESID 52 (K): 0.762 -0.026 -0.660 -0.341 -0.729 0.161 RESID 53 (Q): -0.597 -0.077 -0.871 -1.430 0.747 0.164 RESID 54 (I): 1.035 -0.330 -0.630 -0.045 1.156 -0.610 RESID 55 (A): 4.817 -0.220 ----- -0.079 -0.823 -0.084 RESID 56 (P): ----- -0.085 1.491 -0.210 -0.775 ----- RESID 57 (L): 3.302 -0.507 ----- 0.765 -0.386 -0.219 RESID 58 (P): ----- -0.090 0.400 0.100 -0.485 ----- RESID 59 (D): 0.589 -0.093 ----- -0.146 -0.421 -0.130 RESID 60 (S): ----- -0.109 -0.056 -1.409 -0.248 ----- RESID 61 (K): 2.342 0.084 -1.416 -0.251 0.553 0.314 RESID 62 (L): -2.716 -0.001 -0.502 -0.556 0.207 -0.347 RESID 63 (D): -3.510 -0.173 ----- -1.064 -1.465 0.255 RESID 64 (G): ----- ----- -0.083 0.539 ----- ----- RESID 65 (A): -0.375 0.011 1.628 0.897 -0.644 0.384 RESID 66 (N): 0.698 -0.056 1.058 0.489 0.968 0.586 RESID 67 (I): -0.034 -0.320 0.062 2.922 1.486 -0.169 RESID 68 (K): -0.743 -0.292 -1.566 1.609 0.224 0.221 RESID 69 (H): -2.271 -0.114 -0.784 0.081 -0.577 -0.453 RESID 70 (R): -2.621 -0.016 0.677 -0.615 -0.507 -0.114 RESID 71 (L): 1.219 -0.065 -0.661 0.523 0.702 0.375 RESID 72 (A): -1.965 -0.147 -0.616 0.350 0.395 0.280 RESID 73 (L): -1.192 -0.390 0.444 -0.504 1.041 0.272 RESID 74 (W): -1.449 0.084 -0.273 -1.136 -1.627 -0.150 RESID 75 (I): -1.278 0.196 -0.521 -2.924 -0.462 -0.053 RESID 76 (H): 2.196 -0.408 0.960 2.361 1.519 0.508 RESID 77 (A): -2.906 -0.045 -0.098 -0.190 -0.082 -0.004 RESID 78 (A): -1.142 -0.027 0.090 -0.839 0.382 -0.206 RESID 79 (L): -1.829 -0.377 ----- 1.061 -0.673 -0.369 RESID 80 (P): ----- 0.103 -0.091 -1.854 0.152 ----- RESID 81 (D): 1.599 -0.228 ----- 1.808 -0.520 0.138 RESID 83 (D): ----- -0.143 ----- 1.463 -2.930 ----- RESID 84 (P): ----- -0.112 0.891 1.489 0.670 ----- RESID 85 (L): 3.854 0.454 0.255 -1.469 2.639 1.238 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 64 Average Difference: 0.064 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 83 Average Difference: 0.064 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 64 Average Difference: -0.042 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 79 Average Difference: -0.025 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 75 Average Difference: -0.105 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 64 Average Difference: -0.095 +/- 0.446 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 3.971 0.336 RESID 3 (K): CA 56.870 56.870 58.235 -1.365 RESID 3 (K): CB 32.870 32.870 31.552 1.318 RESID 4 (T): HA 4.217 4.217 4.083 0.134 RESID 4 (T): CA 61.800 61.800 62.932 -1.132 RESID 4 (T): CB 70.020 70.020 68.912 1.108 RESID 5 (A): HA 4.205 4.205 4.344 -0.139 RESID 5 (A): C 177.085 177.085 177.344 -0.259 RESID 5 (A): CA 52.940 52.940 52.375 0.565 RESID 5 (A): CB 19.350 19.350 18.403 0.947 RESID 6 (K): N 120.316 120.316 126.393 -6.077 RESID 6 (K): HA 4.243 4.243 4.520 -0.277 RESID 6 (K): CA 56.140 56.140 55.593 0.547 RESID 6 (K): CB 33.290 33.290 32.484 0.806 RESID 6 (K): H 8.035 8.035 8.260 -0.225 RESID 7 (L): N 124.900 124.900 120.170 4.730 RESID 7 (L): HA 4.253 4.253 4.338 -0.085 RESID 7 (L): CA 54.870 54.870 55.217 -0.347 RESID 7 (L): CB 42.380 42.380 42.503 -0.123 RESID 7 (L): H 8.782 8.782 7.303 1.479 RESID 9 (N): HA 4.706 4.706 4.643 0.063 RESID 9 (N): C 175.856 175.856 175.134 0.722 RESID 9 (N): CA 53.800 53.800 53.493 0.307 RESID 9 (N): CB 38.010 38.010 37.622 0.388 RESID 10 (E): N 119.396 119.396 123.853 -4.457 RESID 10 (E): HA 3.655 3.655 3.824 -0.169 RESID 10 (E): C 177.454 177.454 177.775 -0.321 RESID 10 (E): CA 61.660 61.660 59.805 1.855 RESID 10 (E): CB 29.900 29.900 29.880 0.020 RESID 10 (E): H 7.922 7.922 7.950 -0.028 RESID 11 (E): N 117.048 117.048 118.598 -1.550 RESID 11 (E): HA 3.991 3.991 3.998 -0.007 RESID 11 (E): C 179.727 179.727 179.136 0.591 RESID 11 (E): CA 60.120 60.120 59.627 0.493 RESID 11 (E): CB 29.020 29.020 28.532 0.488 RESID 11 (E): H 8.725 8.725 8.698 0.027 RESID 12 (K): N 118.908 118.908 118.777 0.131 RESID 12 (K): HA 4.014 4.014 4.062 -0.048 RESID 12 (K): C 179.947 179.947 178.644 1.303 RESID 12 (K): CA 59.570 59.570 58.760 0.810 RESID 12 (K): CB 32.960 32.960 31.983 0.977 RESID 12 (K): H 7.659 7.659 7.597 0.062 RESID 13 (L): N 121.257 121.257 119.330 1.927 RESID 13 (L): HA 4.019 4.019 4.147 -0.128 RESID 13 (L): C 178.691 178.691 179.081 -0.390 RESID 13 (L): CA 58.040 58.040 57.965 0.075 RESID 13 (L): CB 41.460 41.460 41.685 -0.225 RESID 13 (L): H 8.094 8.094 7.570 0.524 RESID 14 (V): N 120.164 120.164 120.199 -0.035 RESID 14 (V): HA 3.388 3.388 3.610 -0.222 RESID 14 (V): C 177.550 177.550 178.176 -0.626 RESID 14 (V): CA 67.610 67.610 67.298 0.312 RESID 14 (V): CB 31.250 31.250 31.271 -0.021 RESID 14 (V): H 8.730 8.730 8.260 0.470 RESID 15 (K): N 117.870 117.870 119.827 -1.957 RESID 15 (K): HA 3.882 3.882 3.955 -0.073 RESID 15 (K): C 179.385 179.385 179.026 0.359 RESID 15 (K): CA 60.530 60.530 59.954 0.576 RESID 15 (K): CB 32.570 32.570 32.147 0.423 RESID 15 (K): H 7.573 7.573 8.049 -0.476 RESID 16 (K): N 119.844 119.844 119.813 0.031 RESID 16 (K): HA 4.219 4.219 4.469 -0.250 RESID 16 (K): C 178.033 178.033 178.511 -0.478 RESID 16 (K): CA 58.240 58.240 58.264 -0.024 RESID 16 (K): CB 31.580 31.580 32.157 -0.577 RESID 16 (K): H 7.686 7.686 7.878 -0.192 RESID 17 (A): N 122.170 122.170 122.106 0.064 RESID 17 (A): HA 4.217 4.217 4.533 -0.316 RESID 17 (A): C 180.658 180.658 179.768 0.890 RESID 17 (A): CA 55.640 55.640 54.999 0.641 RESID 17 (A): CB 19.320 19.320 18.597 0.723 RESID 17 (A): H 8.899 8.899 7.907 0.992 RESID 18 (L): N 116.351 116.351 119.086 -2.735 RESID 18 (L): HA 4.084 4.084 3.920 0.164 RESID 18 (L): C 180.429 180.429 178.817 1.612 RESID 18 (L): CA 57.930 57.930 57.819 0.112 RESID 18 (L): CB 41.210 41.210 41.574 -0.364 RESID 18 (L): H 8.572 8.572 8.176 0.396 RESID 19 (E): N 121.497 121.497 119.371 2.126 RESID 19 (E): HA 4.068 4.068 4.046 0.022 RESID 19 (E): C 179.411 179.411 179.510 -0.099 RESID 19 (E): CA 59.500 59.500 59.497 0.003 RESID 19 (E): CB 29.740 29.740 29.700 0.040 RESID 19 (E): H 7.889 7.889 7.740 0.149 RESID 20 (I): N 120.536 120.536 119.015 1.521 RESID 20 (I): HA 3.859 3.859 3.978 -0.119 RESID 20 (I): C 179.227 179.227 178.914 0.313 RESID 20 (I): CA 63.780 63.780 63.990 -0.210 RESID 20 (I): CB 37.140 37.140 36.903 0.237 RESID 20 (I): H 8.805 8.805 8.467 0.338 RESID 21 (G): N 109.481 109.481 106.985 2.496 RESID 21 (G): C 175.075 175.075 176.137 -1.062 RESID 21 (G): CA 47.470 47.470 47.392 0.078 RESID 21 (G): H 9.513 9.513 8.467 1.046 RESID 22 (G): N 106.770 106.770 110.461 -3.691 RESID 22 (G): C 176.462 176.462 175.837 0.625 RESID 22 (G): CA 47.070 47.070 46.757 0.313 RESID 22 (G): H 7.967 7.967 7.870 0.097 RESID 23 (K): N 123.825 123.825 121.393 2.432 RESID 23 (K): HA 4.082 4.082 4.102 -0.020 RESID 23 (K): C 178.928 178.928 178.745 0.183 RESID 23 (K): CA 59.680 59.680 58.735 0.945 RESID 23 (K): CB 32.070 32.070 31.934 0.136 RESID 23 (K): H 7.718 7.718 8.210 -0.492 RESID 24 (M): N 120.113 120.113 119.856 0.257 RESID 24 (M): HA 4.030 4.030 4.172 -0.142 RESID 24 (M): C 178.340 178.340 177.988 0.352 RESID 24 (M): CA 59.510 59.510 59.400 0.110 RESID 24 (M): CB 33.840 33.840 32.675 1.165 RESID 24 (M): H 8.337 8.337 8.203 0.134 RESID 25 (A): N 120.985 120.985 121.206 -0.221 RESID 25 (A): HA 3.186 3.186 3.415 -0.229 RESID 25 (A): C 179.885 179.885 179.182 0.703 RESID 25 (A): CA 55.440 55.440 54.843 0.597 RESID 25 (A): CB 16.990 16.990 17.213 -0.223 RESID 25 (A): H 7.698 7.698 7.473 0.225 RESID 26 (K): N 119.895 119.895 119.649 0.246 RESID 26 (K): HA 4.148 4.148 4.192 -0.044 RESID 26 (K): C 181.263 181.263 179.822 1.441 RESID 26 (K): CA 58.890 58.890 59.135 -0.245 RESID 26 (K): CB 32.060 32.060 32.377 -0.317 RESID 26 (K): H 7.826 7.826 7.732 0.094 RESID 27 (M): N 119.293 119.293 117.722 1.571 RESID 27 (M): HA 4.203 4.203 4.196 0.007 RESID 27 (M): C 177.708 177.708 178.459 -0.751 RESID 27 (M): CA 58.470 58.470 58.212 0.258 RESID 27 (M): CB 32.330 32.330 32.640 -0.310 RESID 27 (M): H 8.154 8.154 8.001 0.153 RESID 28 (Q): N 116.076 116.076 116.115 -0.039 RESID 28 (Q): HA 4.390 4.390 4.290 0.101 RESID 28 (Q): C 175.364 175.364 177.079 -1.715 RESID 28 (Q): CA 55.610 55.610 56.807 -1.197 RESID 28 (Q): CB 29.260 29.260 29.867 -0.607 RESID 28 (Q): H 7.419 7.419 8.052 -0.633 RESID 29 (G): N 106.674 106.674 105.452 1.222 RESID 29 (G): C 174.021 174.021 172.784 1.237 RESID 29 (G): CA 45.490 45.490 44.681 0.809 RESID 29 (G): H 7.737 7.737 7.812 -0.075 RESID 30 (F): N 120.626 120.626 119.076 1.550 RESID 30 (F): HA 4.555 4.555 4.804 -0.249 RESID 30 (F): CA 57.080 57.080 56.620 0.460 RESID 30 (F): CB 39.900 39.900 42.785 -2.885 RESID 30 (F): H 8.084 8.084 7.707 0.377 RESID 31 (D): HA 4.640 4.640 4.873 -0.233 RESID 31 (D): C 174.873 174.873 174.935 -0.062 RESID 31 (D): CA 53.150 53.150 54.259 -1.109 RESID 31 (D): CB 41.020 41.020 41.963 -0.943 RESID 32 (L): N 123.295 123.295 127.315 -4.020 RESID 32 (L): HA 4.532 4.532 4.646 -0.114 RESID 32 (L): CA 52.330 52.330 52.918 -0.588 RESID 32 (L): CB 40.880 40.880 41.855 -0.975 RESID 32 (L): H 8.122 8.122 8.590 -0.468 RESID 34 (Q): HA 4.089 4.089 4.025 0.064 RESID 34 (Q): C 175.224 175.224 175.617 -0.393 RESID 34 (Q): CA 55.610 55.610 56.829 -1.219 RESID 34 (Q): CB 30.150 30.150 28.671 1.479 RESID 35 (S): N 111.628 111.628 115.697 -4.069 RESID 35 (S): HA 4.291 4.291 4.283 0.008 RESID 35 (S): CA 56.170 56.170 58.022 -1.852 RESID 35 (S): CB 63.830 63.830 62.971 0.859 RESID 35 (S): H 7.546 7.546 7.834 -0.288 RESID 36 (P): HA 4.937 4.937 4.129 0.808 RESID 36 (P): CA 62.600 62.600 65.314 -2.714 RESID 36 (P): CB 35.120 35.120 31.997 3.123 RESID 38 (P): HA 4.243 4.243 4.374 -0.131 RESID 38 (P): C 179.736 179.736 178.297 1.439 RESID 38 (P): CA 66.740 66.740 65.784 0.956 RESID 38 (P): CB 31.440 31.440 31.146 0.294 RESID 39 (V): N 117.011 117.011 114.549 2.462 RESID 39 (V): HA 3.641 3.641 3.952 -0.311 RESID 39 (V): C 177.498 177.498 177.743 -0.245 RESID 39 (V): CA 65.150 65.150 65.594 -0.444 RESID 39 (V): CB 32.160 32.160 30.771 1.389 RESID 39 (V): H 6.494 6.494 8.245 -1.751 RESID 40 (R): N 122.921 122.921 120.949 1.972 RESID 40 (R): HA 3.872 3.872 4.149 -0.277 RESID 40 (R): C 178.059 178.059 178.992 -0.933 RESID 40 (R): CA 59.570 59.570 59.263 0.307 RESID 40 (R): CB 30.520 30.520 30.098 0.422 RESID 40 (R): H 7.654 7.654 7.508 0.146 RESID 41 (V): N 117.659 117.659 120.758 -3.099 RESID 41 (V): HA 3.431 3.431 3.637 -0.206 RESID 41 (V): C 177.076 177.076 177.779 -0.703 RESID 41 (V): CA 66.240 66.240 67.428 -1.188 RESID 41 (V): CB 32.260 32.260 31.434 0.825 RESID 41 (V): H 8.429 8.429 8.265 0.164 RESID 42 (K): N 117.870 117.870 119.298 -1.428 RESID 42 (K): HA 3.880 3.880 4.096 -0.216 RESID 42 (K): C 177.181 177.181 178.565 -1.384 RESID 42 (K): CA 60.110 60.110 58.745 1.365 RESID 42 (K): CB 31.860 31.860 32.138 -0.278 RESID 42 (K): H 7.442 7.442 7.879 -0.437 RESID 43 (A): N 119.434 119.434 122.808 -3.374 RESID 43 (A): HA 4.117 4.117 4.109 0.008 RESID 43 (A): C 180.745 180.745 180.015 0.730 RESID 43 (A): CA 55.110 55.110 55.216 -0.106 RESID 43 (A): CB 19.260 19.260 18.099 1.161 RESID 43 (A): H 8.244 8.244 7.746 0.498 RESID 44 (V): N 118.947 118.947 118.748 0.199 RESID 44 (V): HA 3.450 3.450 3.720 -0.270 RESID 44 (V): C 176.874 176.874 177.740 -0.866 RESID 44 (V): CA 67.180 67.180 66.410 0.770 RESID 44 (V): CB 31.320 31.320 30.892 0.427 RESID 44 (V): H 8.075 8.075 8.158 -0.083 RESID 45 (Y): N 119.902 119.902 121.623 -1.721 RESID 45 (Y): HA 3.785 3.785 3.966 -0.181 RESID 45 (Y): C 175.250 175.250 177.529 -2.279 RESID 45 (Y): CA 61.790 61.790 62.068 -0.278 RESID 45 (Y): CB 38.770 38.770 38.218 0.552 RESID 45 (Y): H 7.826 7.826 7.838 -0.012 RESID 46 (L): N 118.684 118.684 118.202 0.482 RESID 46 (L): HA 3.413 3.413 3.594 -0.181 RESID 46 (L): C 179.938 179.938 178.879 1.059 RESID 46 (L): CA 57.750 57.750 57.604 0.146 RESID 46 (L): CB 41.470 41.470 41.559 -0.089 RESID 46 (L): H 8.688 8.688 7.995 0.693 RESID 47 (F): N 120.305 120.305 120.121 0.184 RESID 47 (F): HA 3.939 3.939 3.886 0.053 RESID 47 (F): C 176.242 176.242 177.053 -0.811 RESID 47 (F): CA 60.560 60.560 61.256 -0.696 RESID 47 (F): CB 38.440 38.440 38.769 -0.329 RESID 47 (F): H 7.775 7.775 7.845 -0.070 RESID 48 (L): N 119.959 119.959 118.725 1.234 RESID 48 (L): HA 3.183 3.183 3.119 0.064 RESID 48 (L): C 179.639 179.639 178.591 1.048 RESID 48 (L): CA 57.160 57.160 57.336 -0.176 RESID 48 (L): CB 41.200 41.200 41.206 -0.006 RESID 48 (L): H 7.987 7.987 7.737 0.250 RESID 49 (V): N 121.927 121.927 119.411 2.516 RESID 49 (V): HA 3.696 3.696 3.651 0.045 RESID 49 (V): C 181.018 181.018 179.082 1.936 RESID 49 (V): CA 65.440 65.440 65.787 -0.347 RESID 49 (V): CB 31.500 31.500 31.345 0.155 RESID 49 (V): H 7.922 7.922 7.882 0.040 RESID 50 (D): N 124.825 124.825 120.940 3.885 RESID 50 (D): HA 4.190 4.190 4.291 -0.101 RESID 50 (D): C 177.577 177.577 177.513 0.064 RESID 50 (D): CA 57.440 57.440 56.944 0.496 RESID 50 (D): CB 40.250 40.250 40.869 -0.619 RESID 50 (D): H 7.788 7.788 7.837 -0.049 RESID 51 (A): N 119.113 119.113 119.302 -0.189 RESID 51 (A): HA 4.053 4.053 4.277 -0.224 RESID 51 (A): C 176.400 176.400 176.501 -0.101 RESID 51 (A): CA 51.660 51.660 51.447 0.213 RESID 51 (A): CB 17.930 17.930 18.295 -0.365 RESID 51 (A): H 7.858 7.858 7.302 0.556 RESID 52 (K): N 113.679 113.679 115.058 -1.379 RESID 52 (K): HA 3.946 3.946 3.923 0.023 RESID 52 (K): C 176.225 176.225 177.142 -0.917 RESID 52 (K): CA 56.980 56.980 57.523 -0.543 RESID 52 (K): CB 28.130 28.130 29.374 -1.244 RESID 52 (K): H 7.770 7.770 7.491 0.279 RESID 53 (Q): N 114.999 114.999 115.461 -0.462 RESID 53 (Q): HA 4.097 4.097 4.212 -0.115 RESID 53 (Q): C 175.400 175.400 176.052 -0.652 RESID 53 (Q): CA 56.290 56.290 57.626 -1.336 RESID 53 (Q): CB 30.110 30.110 29.440 0.670 RESID 53 (Q): H 8.171 8.171 8.019 0.152 RESID 54 (I): N 111.878 111.878 110.294 1.584 RESID 54 (I): HA 4.236 4.236 4.563 -0.327 RESID 54 (I): C 173.609 173.609 174.140 -0.531 RESID 54 (I): CA 58.820 58.820 58.875 -0.055 RESID 54 (I): CB 42.140 42.140 41.115 1.025 RESID 54 (I): H 6.595 6.595 7.175 -0.580 RESID 55 (A): N 127.849 127.849 122.604 5.245 RESID 55 (A): HA 4.454 4.454 4.699 -0.245 RESID 55 (A): CA 49.690 49.690 49.835 -0.145 RESID 55 (A): CB 17.520 17.520 18.314 -0.794 RESID 55 (A): H 8.311 8.311 8.369 -0.058 RESID 56 (P): HA 4.403 4.403 4.712 -0.309 RESID 56 (P): C 178.244 178.244 176.710 1.534 RESID 56 (P): CA 62.480 62.480 62.608 -0.128 RESID 56 (P): CB 31.720 31.720 32.640 -0.920 RESID 57 (L): N 123.933 123.933 120.987 2.946 RESID 57 (L): HA 4.342 4.342 4.848 -0.506 RESID 57 (L): CA 53.100 53.100 52.306 0.794 RESID 57 (L): CB 41.890 41.890 42.137 -0.247 RESID 57 (L): H 8.136 8.136 8.466 -0.330 RESID 58 (P): HA 4.433 4.433 4.506 -0.073 RESID 58 (P): C 177.146 177.146 176.815 0.331 RESID 58 (P): CA 62.420 62.420 62.328 0.092 RESID 58 (P): CB 32.150 32.150 32.757 -0.607 RESID 59 (D): N 121.433 121.433 120.688 0.745 RESID 59 (D): HA 4.229 4.229 4.368 -0.139 RESID 59 (D): CA 57.250 57.250 56.454 0.796 RESID 59 (D): CB 40.110 40.110 40.630 -0.520 RESID 59 (D): H 8.536 8.536 8.581 -0.045 RESID 60 (S): HA 4.202 4.202 4.266 -0.064 RESID 60 (S): C 175.189 175.189 175.181 0.008 RESID 60 (S): CA 59.140 59.140 60.364 -1.224 RESID 60 (S): CB 62.680 62.680 63.334 -0.654 RESID 61 (K): N 121.599 121.599 117.990 3.609 RESID 61 (K): HA 4.512 4.512 4.439 0.073 RESID 61 (K): C 174.153 174.153 175.803 -1.650 RESID 61 (K): CA 54.570 54.570 54.692 -0.122 RESID 61 (K): CB 33.640 33.640 33.219 0.421 RESID 61 (K): H 7.872 7.872 7.555 0.317 RESID 62 (L): N 119.895 119.895 123.554 -3.659 RESID 62 (L): HA 4.195 4.195 4.133 0.062 RESID 62 (L): C 175.233 175.233 175.576 -0.343 RESID 62 (L): CA 54.070 54.070 55.366 -1.296 RESID 62 (L): CB 40.470 40.470 40.165 0.305 RESID 62 (L): H 7.075 7.075 7.443 -0.368 RESID 63 (D): N 121.708 121.708 125.062 -3.354 RESID 63 (D): HA 4.581 4.581 4.669 -0.088 RESID 63 (D): CA 52.240 52.240 53.841 -1.601 RESID 63 (D): CB 42.730 42.730 43.663 -0.933 RESID 63 (D): H 7.908 7.908 7.900 0.008 RESID 64 (G): C 175.347 175.347 175.443 -0.096 RESID 64 (G): CA 48.060 48.060 47.392 0.668 RESID 65 (A): N 122.874 122.874 123.971 -1.097 RESID 65 (A): HA 4.053 4.053 3.885 0.168 RESID 65 (A): C 180.939 180.939 179.457 1.482 RESID 65 (A): CA 55.500 55.500 54.957 0.543 RESID 65 (A): CB 18.220 18.220 18.627 -0.407 RESID 65 (A): H 8.153 8.153 7.670 0.483 RESID 66 (N): N 118.152 118.152 115.885 2.267 RESID 66 (N): HA 4.462 4.462 4.623 -0.161 RESID 66 (N): C 178.595 178.595 177.373 1.222 RESID 66 (N): CA 56.670 56.670 55.540 1.130 RESID 66 (N): CB 39.540 39.540 38.897 0.643 RESID 66 (N): H 8.283 8.283 7.802 0.481 RESID 67 (I): N 121.247 121.247 121.458 -0.211 RESID 67 (I): HA 3.124 3.124 3.475 -0.351 RESID 67 (I): C 177.612 177.612 177.536 0.076 RESID 67 (I): CA 66.410 66.410 63.349 3.061 RESID 67 (I): CB 37.970 37.970 36.614 1.356 RESID 67 (I): H 8.275 8.275 8.202 0.073 RESID 68 (K): N 118.049 118.049 119.204 -1.155 RESID 68 (K): HA 3.656 3.656 3.885 -0.229 RESID 68 (K): C 177.620 177.620 178.951 -1.331 RESID 68 (K): CA 61.490 61.490 60.122 1.368 RESID 68 (K): CB 32.330 32.330 32.036 0.294 RESID 68 (K): H 8.213 8.213 8.020 0.193 RESID 69 (H): N 116.537 116.537 118.566 -2.029 RESID 69 (H): HA 4.323 4.323 4.419 -0.096 RESID 69 (H): C 176.751 176.751 177.895 -1.144 RESID 69 (H): CA 59.570 59.570 58.751 0.819 RESID 69 (H): CB 29.700 29.700 30.089 -0.389 RESID 69 (H): H 7.647 7.647 7.578 0.069 RESID 70 (R): N 116.723 116.723 119.365 -2.642 RESID 70 (R): HA 4.064 4.064 4.136 -0.072 RESID 70 (R): C 179.701 179.701 179.014 0.687 RESID 70 (R): CA 58.210 58.210 58.688 -0.478 RESID 70 (R): CB 29.360 29.360 29.762 -0.402 RESID 70 (R): H 7.866 7.866 7.803 0.063 RESID 71 (L): N 119.613 119.613 119.196 0.417 RESID 71 (L): HA 4.199 4.199 4.239 -0.040 RESID 71 (L): C 178.226 178.226 179.001 -0.775 RESID 71 (L): CA 58.170 58.170 57.748 0.422 RESID 71 (L): CB 41.910 41.910 41.350 0.560 RESID 71 (L): H 8.388 8.388 8.091 0.297 RESID 72 (A): N 121.292 121.292 123.260 -1.968 RESID 72 (A): HA 3.918 3.918 4.141 -0.223 RESID 72 (A): C 179.113 179.113 179.694 -0.581 RESID 72 (A): CA 55.500 55.500 55.184 0.316 RESID 72 (A): CB 18.900 18.900 18.611 0.289 RESID 72 (A): H 8.411 8.411 8.243 0.168 RESID 73 (L): N 117.024 117.024 118.422 -1.398 RESID 73 (L): HA 3.918 3.918 4.298 -0.380 RESID 73 (L): C 179.710 179.710 179.338 0.372 RESID 73 (L): CA 57.870 57.870 58.474 -0.604 RESID 73 (L): CB 42.720 42.720 41.711 1.009 RESID 73 (L): H 8.106 8.106 7.985 0.121 RESID 74 (W): N 121.106 121.106 122.640 -1.534 RESID 74 (W): HA 4.360 4.360 4.292 0.068 RESID 74 (W): C 177.989 177.989 178.279 -0.290 RESID 74 (W): CA 60.570 60.570 61.727 -1.157 RESID 74 (W): CB 27.690 27.690 29.358 -1.668 RESID 74 (W): H 7.947 7.947 8.194 -0.247 RESID 75 (I): N 117.678 117.678 118.871 -1.193 RESID 75 (I): HA 3.415 3.415 3.186 0.229 RESID 75 (I): C 176.839 176.839 177.520 -0.681 RESID 75 (I): CA 59.300 59.300 62.488 -3.188 RESID 75 (I): CB 37.250 37.250 37.737 -0.487 RESID 75 (I): H 7.945 7.945 7.999 -0.054 RESID 76 (H): N 122.324 122.324 120.896 1.428 RESID 76 (H): HA 3.737 3.737 4.153 -0.416 RESID 76 (H): C 178.042 178.042 176.818 1.224 RESID 76 (H): CA 61.490 61.490 59.712 1.778 RESID 76 (H): CB 31.860 31.860 30.416 1.444 RESID 76 (H): H 8.422 8.422 8.175 0.247 RESID 77 (A): N 118.024 118.024 120.200 -2.176 RESID 77 (A): HA 3.961 3.961 4.017 -0.056 RESID 77 (A): C 177.893 177.893 178.515 -0.622 RESID 77 (A): CA 53.810 53.810 54.032 -0.222 RESID 77 (A): CB 18.620 18.620 18.549 0.071 RESID 77 (A): H 7.552 7.552 7.728 -0.176 RESID 78 (A): N 118.242 118.242 121.509 -3.267 RESID 78 (A): HA 4.107 4.107 3.967 0.140 RESID 78 (A): C 178.165 178.165 177.871 0.294 RESID 78 (A): CA 51.990 51.990 53.398 -1.408 RESID 78 (A): CB 19.180 19.180 18.555 0.625 RESID 78 (A): H 7.040 7.040 7.441 -0.401 RESID 79 (L): N 119.780 119.780 120.008 -0.228 RESID 79 (L): HA 4.254 4.254 4.413 -0.159 RESID 79 (L): CA 53.130 53.130 52.980 0.150 RESID 79 (L): CB 41.410 41.410 41.686 -0.276 RESID 79 (L): H 7.160 7.160 7.565 -0.405 RESID 80 (P): HA 4.413 4.413 4.329 0.085 RESID 80 (P): C 176.769 176.769 176.713 0.056 RESID 80 (P): CA 62.450 62.450 64.181 -1.731 RESID 80 (P): CB 32.310 32.310 31.630 0.680 RESID 81 (D): N 119.094 119.094 117.756 1.338 RESID 81 (D): HA 4.162 4.162 4.615 -0.453 RESID 81 (D): CA 56.610 56.610 54.121 2.489 RESID 81 (D): CB 40.460 40.460 40.742 -0.282 RESID 81 (D): H 8.403 8.403 8.007 0.396 RESID 83 (D): HA 4.584 4.584 4.509 0.075 RESID 83 (D): CA 53.400 53.400 53.547 -0.147 RESID 83 (D): CB 38.730 38.730 42.331 -3.601 RESID 84 (P): HA 4.365 4.365 4.493 -0.128 RESID 84 (P): C 177.462 177.462 176.516 0.946 RESID 84 (P): CA 64.600 64.600 63.583 1.017 RESID 84 (P): CB 32.600 32.600 31.745 0.855 RESID 85 (L): N 118.299 118.299 113.933 4.366 RESID 85 (L): HA 4.320 4.320 3.988 0.332 RESID 85 (L): C 176.655 176.655 176.459 0.196 RESID 85 (L): CA 54.450 54.450 56.063 -1.613 RESID 85 (L): CB 41.730 41.730 39.906 1.824 RESID 85 (L): H 9.312 9.312 8.110 1.202 N HA C CA CB H RESID 4 (T): ----- 0.134 ----- -1.132 1.108 ----- RESID 5 (A): ----- -0.139 -0.259 0.565 0.947 ----- RESID 6 (K): -6.077 -0.277 ----- 0.547 0.806 -0.225 RESID 7 (L): 4.730 -0.085 ----- -0.347 -0.123 1.479 RESID 9 (N): ----- 0.063 0.722 0.307 0.388 ----- RESID 10 (E): -4.457 -0.169 -0.321 1.855 0.020 -0.028 RESID 11 (E): -1.550 -0.007 0.591 0.493 0.488 0.027 RESID 12 (K): 0.131 -0.048 1.303 0.810 0.977 0.062 RESID 13 (L): 1.927 -0.128 -0.390 0.075 -0.225 0.524 RESID 14 (V): -0.035 -0.222 -0.626 0.312 -0.021 0.470 RESID 15 (K): -1.957 -0.073 0.359 0.576 0.423 -0.476 RESID 16 (K): 0.031 -0.250 -0.478 -0.024 -0.577 -0.192 RESID 17 (A): 0.064 -0.316 0.890 0.641 0.723 0.992 RESID 18 (L): -2.735 0.164 1.612 0.112 -0.364 0.396 RESID 19 (E): 2.126 0.022 -0.099 0.003 0.040 0.149 RESID 20 (I): 1.521 -0.119 0.313 -0.210 0.237 0.338 RESID 21 (G): 2.496 ----- -1.062 0.078 ----- 1.046 RESID 22 (G): -3.691 ----- 0.625 0.313 ----- 0.097 RESID 23 (K): 2.432 -0.020 0.183 0.945 0.136 -0.492 RESID 24 (M): 0.257 -0.142 0.352 0.110 1.165 0.134 RESID 25 (A): -0.221 -0.229 0.703 0.597 -0.223 0.225 RESID 26 (K): 0.246 -0.044 1.441 -0.245 -0.317 0.094 RESID 27 (M): 1.571 0.007 -0.751 0.258 -0.310 0.153 RESID 28 (Q): -0.039 0.101 -1.715 -1.197 -0.607 -0.633 RESID 29 (G): 1.222 ----- 1.237 0.809 ----- -0.075 RESID 30 (F): 1.550 -0.249 ----- 0.460 -2.885 0.377 RESID 31 (D): ----- -0.233 -0.062 -1.109 -0.943 ----- RESID 32 (L): -4.020 -0.114 ----- -0.588 -0.975 -0.468 RESID 34 (Q): ----- 0.064 -0.393 -1.219 1.479 ----- RESID 35 (S): -4.069 0.008 ----- -1.852 0.859 -0.288 RESID 36 (P): ----- 0.808 ----- -2.714 3.123 ----- RESID 38 (P): ----- -0.131 1.439 0.956 0.294 ----- RESID 39 (V): 2.462 -0.311 -0.245 -0.444 1.389 -1.751 RESID 40 (R): 1.972 -0.277 -0.933 0.307 0.422 0.146 RESID 41 (V): -3.099 -0.206 -0.703 -1.188 0.825 0.164 RESID 42 (K): -1.428 -0.216 -1.384 1.365 -0.278 -0.437 RESID 43 (A): -3.374 0.008 0.730 -0.106 1.161 0.498 RESID 44 (V): 0.199 -0.270 -0.866 0.770 0.427 -0.083 RESID 45 (Y): -1.721 -0.181 -2.279 -0.278 0.552 -0.012 RESID 46 (L): 0.482 -0.181 1.059 0.146 -0.089 0.693 RESID 47 (F): 0.184 0.053 -0.811 -0.696 -0.329 -0.070 RESID 48 (L): 1.234 0.064 1.048 -0.176 -0.006 0.250 RESID 49 (V): 2.516 0.045 1.936 -0.347 0.155 0.040 RESID 50 (D): 3.885 -0.101 0.064 0.496 -0.619 -0.049 RESID 51 (A): -0.189 -0.224 -0.101 0.213 -0.365 0.556 RESID 52 (K): -1.379 0.023 -0.917 -0.543 -1.244 0.279 RESID 53 (Q): -0.462 -0.115 -0.652 -1.336 0.670 0.152 RESID 54 (I): 1.584 -0.327 -0.531 -0.055 1.025 -0.580 RESID 55 (A): 5.245 -0.245 ----- -0.145 -0.794 -0.058 RESID 56 (P): ----- -0.309 1.534 -0.128 -0.920 ----- RESID 57 (L): 2.946 -0.506 ----- 0.794 -0.247 -0.330 RESID 58 (P): ----- -0.073 0.331 0.092 -0.607 ----- RESID 59 (D): 0.745 -0.139 ----- 0.796 -0.520 -0.045 RESID 60 (S): ----- -0.064 0.008 -1.224 -0.654 ----- RESID 61 (K): 3.609 0.073 -1.650 -0.122 0.421 0.317 RESID 62 (L): -3.659 0.062 -0.343 -1.296 0.305 -0.368 RESID 63 (D): -3.354 -0.088 ----- -1.601 -0.933 0.008 RESID 64 (G): ----- ----- -0.096 0.668 ----- ----- RESID 65 (A): -1.097 0.168 1.482 0.543 -0.407 0.483 RESID 66 (N): 2.267 -0.161 1.222 1.130 0.643 0.481 RESID 67 (I): -0.211 -0.351 0.076 3.061 1.356 0.073 RESID 68 (K): -1.155 -0.229 -1.331 1.368 0.294 0.193 RESID 69 (H): -2.029 -0.096 -1.144 0.819 -0.389 0.069 RESID 70 (R): -2.642 -0.072 0.687 -0.478 -0.402 0.063 RESID 71 (L): 0.417 -0.040 -0.775 0.422 0.560 0.297 RESID 72 (A): -1.968 -0.223 -0.581 0.316 0.289 0.168 RESID 73 (L): -1.398 -0.380 0.372 -0.604 1.009 0.121 RESID 74 (W): -1.534 0.068 -0.290 -1.157 -1.668 -0.247 RESID 75 (I): -1.193 0.229 -0.681 -3.188 -0.487 -0.054 RESID 76 (H): 1.428 -0.416 1.224 1.778 1.444 0.247 RESID 77 (A): -2.176 -0.056 -0.622 -0.222 0.071 -0.176 RESID 78 (A): -3.267 0.140 0.294 -1.408 0.625 -0.401 RESID 79 (L): -0.228 -0.159 ----- 0.150 -0.276 -0.405 RESID 80 (P): ----- 0.085 0.056 -1.731 0.680 ----- RESID 81 (D): 1.338 -0.453 ----- 2.489 -0.282 0.396 RESID 83 (D): ----- 0.075 ----- -0.147 -3.601 ----- RESID 84 (P): ----- -0.128 0.946 1.017 0.855 ----- RESID 85 (L): 4.366 0.332 0.196 -1.613 1.824 1.202 DATA CS_STAT_INFO N RMS: 2.416 ppm Count: 64 Average Difference: 0.144 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 83 Average Difference: 0.070 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 64 Average Difference: -0.030 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 79 Average Difference: 0.034 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 75 Average Difference: -0.118 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 64 Average Difference: -0.086 +/- 0.472 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.339 -0.032 RESID 3 (K): CA 56.870 56.870 56.757 0.113 RESID 3 (K): CB 32.870 32.870 33.670 -0.801 RESID 4 (T): HA 4.217 4.217 4.208 0.009 RESID 4 (T): CA 61.800 61.800 63.563 -1.763 RESID 4 (T): CB 70.020 70.020 69.135 0.885 RESID 5 (A): HA 4.205 4.205 4.174 0.031 RESID 5 (A): C 177.085 177.085 176.699 0.386 RESID 5 (A): CA 52.940 52.940 53.389 -0.449 RESID 5 (A): CB 19.350 19.350 17.540 1.810 RESID 6 (K): N 120.316 120.316 118.997 1.319 RESID 6 (K): HA 4.243 4.243 4.242 0.001 RESID 6 (K): CA 56.140 56.140 56.328 -0.188 RESID 6 (K): CB 33.290 33.290 32.140 1.150 RESID 6 (K): H 8.035 8.035 8.099 -0.064 RESID 7 (L): N 124.900 124.900 125.272 -0.372 RESID 7 (L): HA 4.253 4.253 4.471 -0.218 RESID 7 (L): CA 54.870 54.870 55.138 -0.268 RESID 7 (L): CB 42.380 42.380 42.407 -0.027 RESID 7 (L): H 8.782 8.782 8.483 0.299 RESID 9 (N): HA 4.706 4.706 4.819 -0.113 RESID 9 (N): C 175.856 175.856 175.667 0.189 RESID 9 (N): CA 53.800 53.800 52.379 1.421 RESID 9 (N): CB 38.010 38.010 38.375 -0.365 RESID 10 (E): N 119.396 119.396 125.747 -6.351 RESID 10 (E): HA 3.655 3.655 3.828 -0.173 RESID 10 (E): C 177.454 177.454 177.694 -0.240 RESID 10 (E): CA 61.660 61.660 59.509 2.151 RESID 10 (E): CB 29.900 29.900 29.957 -0.057 RESID 10 (E): H 7.922 7.922 8.263 -0.341 RESID 11 (E): N 117.048 117.048 119.390 -2.342 RESID 11 (E): HA 3.991 3.991 3.998 -0.007 RESID 11 (E): C 179.727 179.727 178.763 0.964 RESID 11 (E): CA 60.120 60.120 59.405 0.715 RESID 11 (E): CB 29.020 29.020 29.287 -0.267 RESID 11 (E): H 8.725 8.725 8.744 -0.019 RESID 12 (K): N 118.908 118.908 117.725 1.183 RESID 12 (K): HA 4.014 4.014 4.106 -0.092 RESID 12 (K): C 179.947 179.947 179.356 0.591 RESID 12 (K): CA 59.570 59.570 59.050 0.520 RESID 12 (K): CB 32.960 32.960 32.288 0.672 RESID 12 (K): H 7.659 7.659 7.543 0.116 RESID 13 (L): N 121.257 121.257 119.781 1.476 RESID 13 (L): HA 4.019 4.019 4.100 -0.081 RESID 13 (L): C 178.691 178.691 178.854 -0.163 RESID 13 (L): CA 58.040 58.040 58.008 0.032 RESID 13 (L): CB 41.460 41.460 41.395 0.065 RESID 13 (L): H 8.094 8.094 7.445 0.649 RESID 14 (V): N 120.164 120.164 120.257 -0.093 RESID 14 (V): HA 3.388 3.388 3.601 -0.213 RESID 14 (V): C 177.550 177.550 178.144 -0.594 RESID 14 (V): CA 67.610 67.610 67.228 0.382 RESID 14 (V): CB 31.250 31.250 31.274 -0.024 RESID 14 (V): H 8.730 8.730 8.286 0.444 RESID 15 (K): N 117.870 117.870 119.562 -1.692 RESID 15 (K): HA 3.882 3.882 3.897 -0.015 RESID 15 (K): C 179.385 179.385 178.966 0.419 RESID 15 (K): CA 60.530 60.530 60.187 0.343 RESID 15 (K): CB 32.570 32.570 32.105 0.465 RESID 15 (K): H 7.573 7.573 8.000 -0.427 RESID 16 (K): N 119.844 119.844 119.319 0.525 RESID 16 (K): HA 4.219 4.219 4.104 0.115 RESID 16 (K): C 178.033 178.033 178.632 -0.599 RESID 16 (K): CA 58.240 58.240 58.567 -0.327 RESID 16 (K): CB 31.580 31.580 32.002 -0.422 RESID 16 (K): H 7.686 7.686 7.924 -0.238 RESID 17 (A): N 122.170 122.170 121.649 0.521 RESID 17 (A): HA 4.217 4.217 4.515 -0.298 RESID 17 (A): C 180.658 180.658 179.943 0.715 RESID 17 (A): CA 55.640 55.640 55.002 0.638 RESID 17 (A): CB 19.320 19.320 18.562 0.758 RESID 17 (A): H 8.899 8.899 7.898 1.001 RESID 18 (L): N 116.351 116.351 118.946 -2.595 RESID 18 (L): HA 4.084 4.084 3.947 0.137 RESID 18 (L): C 180.429 180.429 178.725 1.704 RESID 18 (L): CA 57.930 57.930 57.654 0.276 RESID 18 (L): CB 41.210 41.210 41.594 -0.384 RESID 18 (L): H 8.572 8.572 8.038 0.534 RESID 19 (E): N 121.497 121.497 118.717 2.780 RESID 19 (E): HA 4.068 4.068 4.114 -0.046 RESID 19 (E): C 179.411 179.411 179.714 -0.303 RESID 19 (E): CA 59.500 59.500 59.170 0.329 RESID 19 (E): CB 29.740 29.740 29.426 0.314 RESID 19 (E): H 7.889 7.889 7.817 0.072 RESID 20 (I): N 120.536 120.536 119.043 1.493 RESID 20 (I): HA 3.859 3.859 4.043 -0.184 RESID 20 (I): C 179.227 179.227 178.749 0.478 RESID 20 (I): CA 63.780 63.780 63.615 0.165 RESID 20 (I): CB 37.140 37.140 36.851 0.289 RESID 20 (I): H 8.805 8.805 8.635 0.170 RESID 21 (G): N 109.481 109.481 107.212 2.269 RESID 21 (G): C 175.075 175.075 176.218 -1.143 RESID 21 (G): CA 47.470 47.470 47.505 -0.035 RESID 21 (G): H 9.513 9.513 8.398 1.115 RESID 22 (G): N 106.770 106.770 110.359 -3.589 RESID 22 (G): C 176.462 176.462 175.727 0.735 RESID 22 (G): CA 47.070 47.070 46.606 0.464 RESID 22 (G): H 7.967 7.967 7.897 0.070 RESID 23 (K): N 123.825 123.825 122.042 1.783 RESID 23 (K): HA 4.082 4.082 4.020 0.062 RESID 23 (K): C 178.928 178.928 178.784 0.144 RESID 23 (K): CA 59.680 59.680 58.925 0.755 RESID 23 (K): CB 32.070 32.070 32.114 -0.044 RESID 23 (K): H 7.718 7.718 7.871 -0.153 RESID 24 (M): N 120.113 120.113 119.967 0.146 RESID 24 (M): HA 4.030 4.030 4.137 -0.107 RESID 24 (M): C 178.340 178.340 178.226 0.114 RESID 24 (M): CA 59.510 59.510 59.344 0.166 RESID 24 (M): CB 33.840 33.840 32.662 1.178 RESID 24 (M): H 8.337 8.337 8.344 -0.007 RESID 25 (A): N 120.985 120.985 120.915 0.070 RESID 25 (A): HA 3.186 3.186 3.351 -0.165 RESID 25 (A): C 179.885 179.885 179.197 0.688 RESID 25 (A): CA 55.440 55.440 54.856 0.584 RESID 25 (A): CB 16.990 16.990 17.169 -0.179 RESID 25 (A): H 7.698 7.698 7.401 0.297 RESID 26 (K): N 119.895 119.895 119.582 0.313 RESID 26 (K): HA 4.148 4.148 4.171 -0.023 RESID 26 (K): C 181.263 181.263 179.822 1.441 RESID 26 (K): CA 58.890 58.890 59.120 -0.230 RESID 26 (K): CB 32.060 32.060 32.413 -0.353 RESID 26 (K): H 7.826 7.826 7.638 0.188 RESID 27 (M): N 119.293 119.293 117.614 1.679 RESID 27 (M): HA 4.203 4.203 4.207 -0.004 RESID 27 (M): C 177.708 177.708 178.609 -0.901 RESID 27 (M): CA 58.470 58.470 58.242 0.228 RESID 27 (M): CB 32.330 32.330 32.688 -0.358 RESID 27 (M): H 8.154 8.154 8.089 0.065 RESID 28 (Q): N 116.076 116.076 116.256 -0.180 RESID 28 (Q): HA 4.390 4.390 4.298 0.092 RESID 28 (Q): C 175.364 175.364 177.154 -1.790 RESID 28 (Q): CA 55.610 55.610 56.734 -1.124 RESID 28 (Q): CB 29.260 29.260 29.721 -0.461 RESID 28 (Q): H 7.419 7.419 8.131 -0.712 RESID 29 (G): N 106.674 106.674 104.603 2.071 RESID 29 (G): C 174.021 174.021 172.844 1.177 RESID 29 (G): CA 45.490 45.490 44.746 0.744 RESID 29 (G): H 7.737 7.737 7.814 -0.077 RESID 30 (F): N 120.626 120.626 119.071 1.555 RESID 30 (F): HA 4.555 4.555 4.934 -0.379 RESID 30 (F): CA 57.080 57.080 56.653 0.427 RESID 30 (F): CB 39.900 39.900 42.071 -2.171 RESID 30 (F): H 8.084 8.084 7.821 0.263 RESID 31 (D): HA 4.640 4.640 4.729 -0.089 RESID 31 (D): C 174.873 174.873 174.631 0.242 RESID 31 (D): CA 53.150 53.150 53.968 -0.818 RESID 31 (D): CB 41.020 41.020 40.667 0.353 RESID 32 (L): N 123.295 123.295 124.226 -0.931 RESID 32 (L): HA 4.532 4.532 4.584 -0.052 RESID 32 (L): CA 52.330 52.330 53.190 -0.860 RESID 32 (L): CB 40.880 40.880 41.333 -0.453 RESID 32 (L): H 8.122 8.122 8.542 -0.420 RESID 34 (Q): HA 4.089 4.089 4.359 -0.270 RESID 34 (Q): C 175.224 175.224 174.708 0.516 RESID 34 (Q): CA 55.610 55.610 55.023 0.588 RESID 34 (Q): CB 30.150 30.150 27.241 2.909 RESID 35 (S): N 111.628 111.628 118.468 -6.840 RESID 35 (S): HA 4.291 4.291 4.645 -0.354 RESID 35 (S): CA 56.170 56.170 57.258 -1.088 RESID 35 (S): CB 63.830 63.830 62.213 1.617 RESID 35 (S): H 7.546 7.546 7.659 -0.113 RESID 36 (P): HA 4.937 4.937 4.184 0.753 RESID 36 (P): CA 62.600 62.600 65.294 -2.694 RESID 36 (P): CB 35.120 35.120 32.111 3.009 RESID 38 (P): HA 4.243 4.243 4.345 -0.102 RESID 38 (P): C 179.736 179.736 178.346 1.390 RESID 38 (P): CA 66.740 66.740 65.783 0.957 RESID 38 (P): CB 31.440 31.440 31.352 0.088 RESID 39 (V): N 117.011 117.011 115.652 1.359 RESID 39 (V): HA 3.641 3.641 3.881 -0.240 RESID 39 (V): C 177.498 177.498 177.798 -0.300 RESID 39 (V): CA 65.150 65.150 65.440 -0.290 RESID 39 (V): CB 32.160 32.160 31.220 0.940 RESID 39 (V): H 6.494 6.494 8.103 -1.609 RESID 40 (R): N 122.921 122.921 120.478 2.443 RESID 40 (R): HA 3.872 3.872 4.107 -0.235 RESID 40 (R): C 178.059 178.059 178.902 -0.843 RESID 40 (R): CA 59.570 59.570 59.153 0.417 RESID 40 (R): CB 30.520 30.520 30.084 0.436 RESID 40 (R): H 7.654 7.654 7.473 0.181 RESID 41 (V): N 117.659 117.659 120.688 -3.029 RESID 41 (V): HA 3.431 3.431 3.619 -0.188 RESID 41 (V): C 177.076 177.076 177.763 -0.687 RESID 41 (V): CA 66.240 66.240 67.483 -1.243 RESID 41 (V): CB 32.260 32.260 31.471 0.789 RESID 41 (V): H 8.429 8.429 7.956 0.473 RESID 42 (K): N 117.870 117.870 119.274 -1.404 RESID 42 (K): HA 3.880 3.880 4.105 -0.225 RESID 42 (K): C 177.181 177.181 178.595 -1.414 RESID 42 (K): CA 60.110 60.110 58.711 1.399 RESID 42 (K): CB 31.860 31.860 32.179 -0.319 RESID 42 (K): H 7.442 7.442 7.824 -0.382 RESID 43 (A): N 119.434 119.434 122.478 -3.044 RESID 43 (A): HA 4.117 4.117 4.108 0.009 RESID 43 (A): C 180.745 180.745 179.989 0.756 RESID 43 (A): CA 55.110 55.110 55.209 -0.099 RESID 43 (A): CB 19.260 19.260 18.119 1.141 RESID 43 (A): H 8.244 8.244 7.730 0.514 RESID 44 (V): N 118.947 118.947 119.058 -0.111 RESID 44 (V): HA 3.450 3.450 3.674 -0.224 RESID 44 (V): C 176.874 176.874 177.468 -0.594 RESID 44 (V): CA 67.180 67.180 67.114 0.066 RESID 44 (V): CB 31.320 31.320 31.387 -0.068 RESID 44 (V): H 8.075 8.075 8.149 -0.074 RESID 45 (Y): N 119.902 119.902 121.137 -1.235 RESID 45 (Y): HA 3.785 3.785 3.918 -0.133 RESID 45 (Y): C 175.250 175.250 177.347 -2.097 RESID 45 (Y): CA 61.790 61.790 61.895 -0.105 RESID 45 (Y): CB 38.770 38.770 38.184 0.586 RESID 45 (Y): H 7.826 7.826 7.806 0.020 RESID 46 (L): N 118.684 118.684 118.183 0.501 RESID 46 (L): HA 3.413 3.413 3.567 -0.154 RESID 46 (L): C 179.938 179.938 178.865 1.073 RESID 46 (L): CA 57.750 57.750 57.537 0.213 RESID 46 (L): CB 41.470 41.470 41.518 -0.048 RESID 46 (L): H 8.688 8.688 7.959 0.729 RESID 47 (F): N 120.305 120.305 120.227 0.078 RESID 47 (F): HA 3.939 3.939 3.839 0.100 RESID 47 (F): C 176.242 176.242 176.997 -0.755 RESID 47 (F): CA 60.560 60.560 61.074 -0.514 RESID 47 (F): CB 38.440 38.440 38.684 -0.244 RESID 47 (F): H 7.775 7.775 7.797 -0.022 RESID 48 (L): N 119.959 119.959 118.525 1.434 RESID 48 (L): HA 3.183 3.183 3.101 0.082 RESID 48 (L): C 179.639 179.639 178.497 1.142 RESID 48 (L): CA 57.160 57.160 57.544 -0.384 RESID 48 (L): CB 41.200 41.200 40.998 0.202 RESID 48 (L): H 7.987 7.987 7.881 0.106 RESID 49 (V): N 121.927 121.927 119.405 2.522 RESID 49 (V): HA 3.696 3.696 3.730 -0.034 RESID 49 (V): C 181.018 181.018 179.029 1.989 RESID 49 (V): CA 65.440 65.440 66.167 -0.727 RESID 49 (V): CB 31.500 31.500 31.270 0.230 RESID 49 (V): H 7.922 7.922 7.796 0.126 RESID 50 (D): N 124.825 124.825 121.233 3.592 RESID 50 (D): HA 4.190 4.190 4.323 -0.133 RESID 50 (D): C 177.577 177.577 177.001 0.576 RESID 50 (D): CA 57.440 57.440 56.595 0.845 RESID 50 (D): CB 40.250 40.250 40.952 -0.702 RESID 50 (D): H 7.788 7.788 7.718 0.070 RESID 51 (A): N 119.113 119.113 118.689 0.424 RESID 51 (A): HA 4.053 4.053 4.277 -0.224 RESID 51 (A): C 176.400 176.400 176.218 0.182 RESID 51 (A): CA 51.660 51.660 51.652 0.008 RESID 51 (A): CB 17.930 17.930 18.675 -0.745 RESID 51 (A): H 7.858 7.858 7.255 0.603 RESID 52 (K): N 113.679 113.679 114.723 -1.044 RESID 52 (K): HA 3.946 3.946 3.864 0.082 RESID 52 (K): C 176.225 176.225 176.858 -0.633 RESID 52 (K): CA 56.980 56.980 57.381 -0.401 RESID 52 (K): CB 28.130 28.130 28.940 -0.810 RESID 52 (K): H 7.770 7.770 7.335 0.435 RESID 53 (Q): N 114.999 114.999 115.619 -0.620 RESID 53 (Q): HA 4.097 4.097 4.271 -0.174 RESID 53 (Q): C 175.400 175.400 176.213 -0.813 RESID 53 (Q): CA 56.290 56.290 57.560 -1.270 RESID 53 (Q): CB 30.110 30.110 29.680 0.430 RESID 53 (Q): H 8.171 8.171 8.079 0.092 RESID 54 (I): N 111.878 111.878 110.667 1.211 RESID 54 (I): HA 4.236 4.236 4.574 -0.338 RESID 54 (I): C 173.609 173.609 174.083 -0.474 RESID 54 (I): CA 58.820 58.820 58.970 -0.150 RESID 54 (I): CB 42.140 42.140 41.221 0.919 RESID 54 (I): H 6.595 6.595 7.159 -0.564 RESID 55 (A): N 127.849 127.849 122.853 4.996 RESID 55 (A): HA 4.454 4.454 4.732 -0.278 RESID 55 (A): CA 49.690 49.690 49.428 0.262 RESID 55 (A): CB 17.520 17.520 18.989 -1.469 RESID 55 (A): H 8.311 8.311 8.376 -0.065 RESID 56 (P): HA 4.403 4.403 4.441 -0.038 RESID 56 (P): C 178.244 178.244 176.623 1.621 RESID 56 (P): CA 62.480 62.480 62.597 -0.117 RESID 56 (P): CB 31.720 31.720 31.767 -0.047 RESID 57 (L): N 123.933 123.933 126.290 -2.357 RESID 57 (L): HA 4.342 4.342 4.452 -0.110 RESID 57 (L): CA 53.100 53.100 53.960 -0.860 RESID 57 (L): CB 41.890 41.890 40.984 0.906 RESID 57 (L): H 8.136 8.136 8.583 -0.447 RESID 58 (P): HA 4.433 4.433 4.518 -0.085 RESID 58 (P): C 177.146 177.146 176.871 0.275 RESID 58 (P): CA 62.420 62.420 62.286 0.134 RESID 58 (P): CB 32.150 32.150 32.577 -0.427 RESID 59 (D): N 121.433 121.433 119.800 1.633 RESID 59 (D): HA 4.229 4.229 4.319 -0.090 RESID 59 (D): CA 57.250 57.250 57.177 0.073 RESID 59 (D): CB 40.110 40.110 40.747 -0.637 RESID 59 (D): H 8.536 8.536 8.610 -0.074 RESID 60 (S): HA 4.202 4.202 4.275 -0.073 RESID 60 (S): C 175.189 175.189 175.216 -0.027 RESID 60 (S): CA 59.140 59.140 60.713 -1.573 RESID 60 (S): CB 62.680 62.680 62.810 -0.130 RESID 61 (K): N 121.599 121.599 119.092 2.507 RESID 61 (K): HA 4.512 4.512 4.437 0.075 RESID 61 (K): C 174.153 174.153 175.296 -1.143 RESID 61 (K): CA 54.570 54.570 54.832 -0.262 RESID 61 (K): CB 33.640 33.640 32.643 0.997 RESID 61 (K): H 7.872 7.872 7.544 0.328 RESID 62 (L): N 119.895 119.895 122.845 -2.950 RESID 62 (L): HA 4.195 4.195 4.222 -0.027 RESID 62 (L): C 175.233 175.233 175.913 -0.680 RESID 62 (L): CA 54.070 54.070 54.531 -0.461 RESID 62 (L): CB 40.470 40.470 39.958 0.512 RESID 62 (L): H 7.075 7.075 7.224 -0.149 RESID 63 (D): N 121.708 121.708 124.075 -2.367 RESID 63 (D): HA 4.581 4.581 4.799 -0.218 RESID 63 (D): CA 52.240 52.240 52.932 -0.692 RESID 63 (D): CB 42.730 42.730 44.310 -1.580 RESID 63 (D): H 7.908 7.908 7.730 0.178 RESID 64 (G): C 175.347 175.347 175.495 -0.148 RESID 64 (G): CA 48.060 48.060 47.522 0.538 RESID 65 (A): N 122.874 122.874 123.474 -0.600 RESID 65 (A): HA 4.053 4.053 4.013 0.040 RESID 65 (A): C 180.939 180.939 179.328 1.611 RESID 65 (A): CA 55.500 55.500 54.709 0.791 RESID 65 (A): CB 18.220 18.220 18.865 -0.645 RESID 65 (A): H 8.153 8.153 7.821 0.332 RESID 66 (N): N 118.152 118.152 116.883 1.269 RESID 66 (N): HA 4.462 4.462 4.496 -0.034 RESID 66 (N): C 178.595 178.595 177.494 1.101 RESID 66 (N): CA 56.670 56.670 56.303 0.367 RESID 66 (N): CB 39.540 39.540 38.643 0.897 RESID 66 (N): H 8.283 8.283 7.675 0.608 RESID 67 (I): N 121.247 121.247 121.162 0.085 RESID 67 (I): HA 3.124 3.124 3.456 -0.332 RESID 67 (I): C 177.612 177.612 177.583 0.029 RESID 67 (I): CA 66.410 66.410 63.486 2.924 RESID 67 (I): CB 37.970 37.970 36.680 1.290 RESID 67 (I): H 8.275 8.275 8.496 -0.221 RESID 68 (K): N 118.049 118.049 118.849 -0.800 RESID 68 (K): HA 3.656 3.656 3.968 -0.312 RESID 68 (K): C 177.620 177.620 179.198 -1.578 RESID 68 (K): CA 61.490 61.490 59.806 1.684 RESID 68 (K): CB 32.330 32.330 32.068 0.262 RESID 68 (K): H 8.213 8.213 8.016 0.197 RESID 69 (H): N 116.537 116.537 119.164 -2.627 RESID 69 (H): HA 4.323 4.323 4.563 -0.240 RESID 69 (H): C 176.751 176.751 177.545 -0.794 RESID 69 (H): CA 59.570 59.570 59.571 -0.001 RESID 69 (H): CB 29.700 29.700 30.232 -0.532 RESID 69 (H): H 7.647 7.647 7.845 -0.198 RESID 70 (R): N 116.723 116.723 119.253 -2.530 RESID 70 (R): HA 4.064 4.064 4.114 -0.050 RESID 70 (R): C 179.701 179.701 179.069 0.632 RESID 70 (R): CA 58.210 58.210 58.668 -0.458 RESID 70 (R): CB 29.360 29.360 29.845 -0.485 RESID 70 (R): H 7.866 7.866 7.869 -0.003 RESID 71 (L): N 119.613 119.613 118.532 1.081 RESID 71 (L): HA 4.199 4.199 4.254 -0.055 RESID 71 (L): C 178.226 178.226 178.911 -0.685 RESID 71 (L): CA 58.170 58.170 57.807 0.363 RESID 71 (L): CB 41.910 41.910 41.194 0.716 RESID 71 (L): H 8.388 8.388 8.159 0.229 RESID 72 (A): N 121.292 121.292 123.092 -1.800 RESID 72 (A): HA 3.918 3.918 4.068 -0.150 RESID 72 (A): C 179.113 179.113 179.669 -0.556 RESID 72 (A): CA 55.500 55.500 55.107 0.393 RESID 72 (A): CB 18.900 18.900 18.490 0.410 RESID 72 (A): H 8.411 8.411 8.116 0.295 RESID 73 (L): N 117.024 117.024 118.002 -0.978 RESID 73 (L): HA 3.918 3.918 4.261 -0.343 RESID 73 (L): C 179.710 179.710 179.287 0.423 RESID 73 (L): CA 57.870 57.870 58.107 -0.237 RESID 73 (L): CB 42.720 42.720 41.592 1.129 RESID 73 (L): H 8.106 8.106 7.792 0.314 RESID 74 (W): N 121.106 121.106 122.707 -1.601 RESID 74 (W): HA 4.360 4.360 4.270 0.090 RESID 74 (W): C 177.989 177.989 178.152 -0.163 RESID 74 (W): CA 60.570 60.570 61.637 -1.067 RESID 74 (W): CB 27.690 27.690 29.313 -1.623 RESID 74 (W): H 7.947 7.947 8.198 -0.251 RESID 75 (I): N 117.678 117.678 119.742 -2.064 RESID 75 (I): HA 3.415 3.415 2.978 0.437 RESID 75 (I): C 176.839 176.839 176.720 0.119 RESID 75 (I): CA 59.300 59.300 62.102 -2.802 RESID 75 (I): CB 37.250 37.250 37.688 -0.438 RESID 75 (I): H 7.945 7.945 8.111 -0.166 RESID 76 (H): N 122.324 122.324 120.121 2.203 RESID 76 (H): HA 3.737 3.737 4.199 -0.462 RESID 76 (H): C 178.042 178.042 176.490 1.552 RESID 76 (H): CA 61.490 61.490 59.356 2.134 RESID 76 (H): CB 31.860 31.860 30.235 1.625 RESID 76 (H): H 8.422 8.422 8.132 0.290 RESID 77 (A): N 118.024 118.024 120.124 -2.100 RESID 77 (A): HA 3.961 3.961 4.239 -0.278 RESID 77 (A): C 177.893 177.893 177.925 -0.032 RESID 77 (A): CA 53.810 53.810 53.546 0.264 RESID 77 (A): CB 18.620 18.620 18.762 -0.142 RESID 77 (A): H 7.552 7.552 7.510 0.042 RESID 78 (A): N 118.242 118.242 120.860 -2.618 RESID 78 (A): HA 4.107 4.107 4.026 0.081 RESID 78 (A): C 178.165 178.165 178.049 0.116 RESID 78 (A): CA 51.990 51.990 52.880 -0.890 RESID 78 (A): CB 19.180 19.180 18.675 0.505 RESID 78 (A): H 7.040 7.040 7.332 -0.292 RESID 79 (L): N 119.780 119.780 120.639 -0.859 RESID 79 (L): HA 4.254 4.254 4.310 -0.056 RESID 79 (L): CA 53.130 53.130 53.114 0.016 RESID 79 (L): CB 41.410 41.410 41.656 -0.246 RESID 79 (L): H 7.160 7.160 7.713 -0.553 RESID 80 (P): HA 4.413 4.413 4.206 0.207 RESID 80 (P): C 176.769 176.769 177.419 -0.650 RESID 80 (P): CA 62.450 62.450 65.056 -2.606 RESID 80 (P): CB 32.310 32.310 31.956 0.354 RESID 81 (D): N 119.094 119.094 114.582 4.512 RESID 81 (D): HA 4.162 4.162 4.515 -0.353 RESID 81 (D): CA 56.610 56.610 53.658 2.952 RESID 81 (D): CB 40.460 40.460 41.033 -0.573 RESID 81 (D): H 8.403 8.403 8.465 -0.062 RESID 83 (D): HA 4.584 4.584 4.674 -0.090 RESID 83 (D): CA 53.400 53.400 53.025 0.375 RESID 83 (D): CB 38.730 38.730 41.461 -2.731 RESID 84 (P): HA 4.365 4.365 4.584 -0.219 RESID 84 (P): C 177.462 177.462 176.516 0.946 RESID 84 (P): CA 64.600 64.600 62.612 1.988 RESID 84 (P): CB 32.600 32.600 32.339 0.261 RESID 85 (L): N 118.299 118.299 117.372 0.927 RESID 85 (L): HA 4.320 4.320 3.878 0.442 RESID 85 (L): C 176.655 176.655 176.513 0.142 RESID 85 (L): CA 54.450 54.450 55.457 -1.007 RESID 85 (L): CB 41.730 41.730 39.635 2.095 RESID 85 (L): H 9.312 9.312 7.720 1.592 N HA C CA CB H RESID 4 (T): ----- 0.009 ----- -1.763 0.885 ----- RESID 5 (A): ----- 0.031 0.386 -0.449 1.810 ----- RESID 6 (K): 1.319 0.001 ----- -0.188 1.150 -0.064 RESID 7 (L): -0.372 -0.218 ----- -0.268 -0.027 0.299 RESID 9 (N): ----- -0.113 0.189 1.421 -0.365 ----- RESID 10 (E): -6.351 -0.173 -0.240 2.151 -0.057 -0.341 RESID 11 (E): -2.342 -0.007 0.964 0.715 -0.267 -0.019 RESID 12 (K): 1.183 -0.092 0.591 0.520 0.672 0.116 RESID 13 (L): 1.476 -0.081 -0.163 0.032 0.065 0.649 RESID 14 (V): -0.093 -0.213 -0.594 0.382 -0.024 0.444 RESID 15 (K): -1.692 -0.015 0.419 0.343 0.465 -0.427 RESID 16 (K): 0.525 0.115 -0.599 -0.327 -0.422 -0.238 RESID 17 (A): 0.521 -0.298 0.715 0.638 0.758 1.001 RESID 18 (L): -2.595 0.137 1.704 0.276 -0.384 0.534 RESID 19 (E): 2.780 -0.046 -0.303 0.329 0.314 0.072 RESID 20 (I): 1.493 -0.184 0.478 0.165 0.289 0.170 RESID 21 (G): 2.269 ----- -1.143 -0.035 ----- 1.115 RESID 22 (G): -3.589 ----- 0.735 0.464 ----- 0.070 RESID 23 (K): 1.783 0.062 0.144 0.755 -0.044 -0.153 RESID 24 (M): 0.146 -0.107 0.114 0.166 1.178 -0.007 RESID 25 (A): 0.070 -0.165 0.688 0.584 -0.179 0.297 RESID 26 (K): 0.313 -0.023 1.441 -0.230 -0.353 0.188 RESID 27 (M): 1.679 -0.004 -0.901 0.228 -0.358 0.065 RESID 28 (Q): -0.180 0.092 -1.790 -1.124 -0.461 -0.712 RESID 29 (G): 2.071 ----- 1.177 0.744 ----- -0.077 RESID 30 (F): 1.555 -0.379 ----- 0.427 -2.171 0.263 RESID 31 (D): ----- -0.089 0.242 -0.818 0.353 ----- RESID 32 (L): -0.931 -0.052 ----- -0.860 -0.453 -0.420 RESID 34 (Q): ----- -0.270 0.516 0.588 2.909 ----- RESID 35 (S): -6.840 -0.354 ----- -1.088 1.617 -0.113 RESID 36 (P): ----- 0.753 ----- -2.694 3.009 ----- RESID 38 (P): ----- -0.102 1.390 0.957 0.088 ----- RESID 39 (V): 1.359 -0.240 -0.300 -0.290 0.940 -1.609 RESID 40 (R): 2.443 -0.235 -0.843 0.417 0.436 0.181 RESID 41 (V): -3.029 -0.188 -0.687 -1.243 0.789 0.473 RESID 42 (K): -1.404 -0.225 -1.414 1.399 -0.319 -0.382 RESID 43 (A): -3.044 0.009 0.756 -0.099 1.141 0.514 RESID 44 (V): -0.111 -0.224 -0.594 0.066 -0.068 -0.074 RESID 45 (Y): -1.235 -0.133 -2.097 -0.105 0.586 0.020 RESID 46 (L): 0.501 -0.154 1.073 0.213 -0.048 0.729 RESID 47 (F): 0.078 0.100 -0.755 -0.514 -0.244 -0.022 RESID 48 (L): 1.434 0.082 1.142 -0.384 0.202 0.106 RESID 49 (V): 2.522 -0.034 1.989 -0.727 0.230 0.126 RESID 50 (D): 3.592 -0.133 0.576 0.845 -0.702 0.070 RESID 51 (A): 0.424 -0.224 0.182 0.008 -0.745 0.603 RESID 52 (K): -1.044 0.082 -0.633 -0.401 -0.810 0.435 RESID 53 (Q): -0.620 -0.174 -0.813 -1.270 0.430 0.092 RESID 54 (I): 1.211 -0.338 -0.474 -0.150 0.919 -0.564 RESID 55 (A): 4.996 -0.278 ----- 0.262 -1.469 -0.065 RESID 56 (P): ----- -0.038 1.621 -0.117 -0.047 ----- RESID 57 (L): -2.357 -0.110 ----- -0.860 0.906 -0.447 RESID 58 (P): ----- -0.085 0.275 0.134 -0.427 ----- RESID 59 (D): 1.633 -0.090 ----- 0.073 -0.637 -0.074 RESID 60 (S): ----- -0.073 -0.027 -1.573 -0.130 ----- RESID 61 (K): 2.507 0.075 -1.143 -0.262 0.997 0.328 RESID 62 (L): -2.950 -0.027 -0.680 -0.461 0.512 -0.149 RESID 63 (D): -2.367 -0.218 ----- -0.692 -1.580 0.178 RESID 64 (G): ----- ----- -0.148 0.538 ----- ----- RESID 65 (A): -0.600 0.040 1.611 0.791 -0.645 0.332 RESID 66 (N): 1.269 -0.034 1.101 0.367 0.897 0.608 RESID 67 (I): 0.085 -0.332 0.029 2.924 1.290 -0.221 RESID 68 (K): -0.800 -0.312 -1.578 1.684 0.262 0.197 RESID 69 (H): -2.627 -0.240 -0.794 -0.001 -0.532 -0.198 RESID 70 (R): -2.530 -0.050 0.632 -0.458 -0.485 -0.003 RESID 71 (L): 1.081 -0.055 -0.685 0.363 0.716 0.229 RESID 72 (A): -1.800 -0.150 -0.556 0.393 0.410 0.295 RESID 73 (L): -0.978 -0.343 0.423 -0.237 1.129 0.314 RESID 74 (W): -1.601 0.090 -0.163 -1.067 -1.623 -0.251 RESID 75 (I): -2.064 0.437 0.119 -2.802 -0.438 -0.166 RESID 76 (H): 2.203 -0.462 1.552 2.134 1.625 0.290 RESID 77 (A): -2.100 -0.278 -0.032 0.264 -0.142 0.042 RESID 78 (A): -2.618 0.081 0.116 -0.890 0.505 -0.292 RESID 79 (L): -0.859 -0.056 ----- 0.016 -0.246 -0.553 RESID 80 (P): ----- 0.207 -0.650 -2.606 0.354 ----- RESID 81 (D): 4.512 -0.353 ----- 2.952 -0.573 -0.062 RESID 83 (D): ----- -0.090 ----- 0.375 -2.731 ----- RESID 84 (P): ----- -0.219 0.946 1.988 0.261 ----- RESID 85 (L): 0.927 0.442 0.142 -1.007 2.095 1.592 DATA CS_STAT_INFO N RMS: 2.251 ppm Count: 64 Average Difference: 0.153 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 83 Average Difference: 0.067 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 64 Average Difference: -0.084 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 79 Average Difference: -0.027 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 75 Average Difference: -0.162 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 64 Average Difference: -0.083 +/- 0.457 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.542 -0.235 RESID 3 (K): CA 56.870 56.870 56.145 0.725 RESID 3 (K): CB 32.870 32.870 33.026 -0.156 RESID 4 (T): HA 4.217 4.217 4.510 -0.293 RESID 4 (T): CA 61.800 61.800 60.774 1.026 RESID 4 (T): CB 70.020 70.020 70.449 -0.429 RESID 5 (A): HA 4.205 4.205 4.070 0.135 RESID 5 (A): C 177.085 177.085 176.251 0.834 RESID 5 (A): CA 52.940 52.940 52.871 0.069 RESID 5 (A): CB 19.350 19.350 18.904 0.446 RESID 6 (K): N 120.316 120.316 119.363 0.953 RESID 6 (K): HA 4.243 4.243 4.604 -0.361 RESID 6 (K): CA 56.140 56.140 55.214 0.926 RESID 6 (K): CB 33.290 33.290 33.869 -0.579 RESID 6 (K): H 8.035 8.035 8.498 -0.463 RESID 7 (L): N 124.900 124.900 124.924 -0.024 RESID 7 (L): HA 4.253 4.253 4.010 0.243 RESID 7 (L): CA 54.870 54.870 54.828 0.042 RESID 7 (L): CB 42.380 42.380 41.805 0.575 RESID 7 (L): H 8.782 8.782 8.471 0.311 RESID 9 (N): HA 4.706 4.706 4.312 0.394 RESID 9 (N): C 175.856 175.856 175.640 0.216 RESID 9 (N): CA 53.800 53.800 53.752 0.048 RESID 9 (N): CB 38.010 38.010 37.851 0.159 RESID 10 (E): N 119.396 119.396 121.768 -2.372 RESID 10 (E): HA 3.655 3.655 3.816 -0.161 RESID 10 (E): C 177.454 177.454 177.524 -0.070 RESID 10 (E): CA 61.660 61.660 59.689 1.971 RESID 10 (E): CB 29.900 29.900 29.783 0.117 RESID 10 (E): H 7.922 7.922 8.933 -1.011 RESID 11 (E): N 117.048 117.048 118.156 -1.108 RESID 11 (E): HA 3.991 3.991 4.027 -0.036 RESID 11 (E): C 179.727 179.727 178.887 0.840 RESID 11 (E): CA 60.120 60.120 59.658 0.461 RESID 11 (E): CB 29.020 29.020 28.855 0.166 RESID 11 (E): H 8.725 8.725 8.797 -0.072 RESID 12 (K): N 118.908 118.908 119.012 -0.104 RESID 12 (K): HA 4.014 4.014 4.060 -0.046 RESID 12 (K): C 179.947 179.947 179.159 0.788 RESID 12 (K): CA 59.570 59.570 59.152 0.418 RESID 12 (K): CB 32.960 32.960 32.318 0.642 RESID 12 (K): H 7.659 7.659 7.707 -0.048 RESID 13 (L): N 121.257 121.257 119.490 1.767 RESID 13 (L): HA 4.019 4.019 4.128 -0.109 RESID 13 (L): C 178.691 178.691 178.913 -0.222 RESID 13 (L): CA 58.040 58.040 57.528 0.512 RESID 13 (L): CB 41.460 41.460 41.667 -0.207 RESID 13 (L): H 8.094 8.094 7.532 0.562 RESID 14 (V): N 120.164 120.164 121.290 -1.126 RESID 14 (V): HA 3.388 3.388 3.538 -0.150 RESID 14 (V): C 177.550 177.550 178.196 -0.646 RESID 14 (V): CA 67.610 67.610 67.174 0.436 RESID 14 (V): CB 31.250 31.250 31.476 -0.226 RESID 14 (V): H 8.730 8.730 8.200 0.530 RESID 15 (K): N 117.870 117.870 118.866 -0.996 RESID 15 (K): HA 3.882 3.882 3.891 -0.009 RESID 15 (K): C 179.385 179.385 178.840 0.545 RESID 15 (K): CA 60.530 60.530 60.053 0.477 RESID 15 (K): CB 32.570 32.570 32.077 0.493 RESID 15 (K): H 7.573 7.573 8.103 -0.530 RESID 16 (K): N 119.844 119.844 120.179 -0.335 RESID 16 (K): HA 4.219 4.219 4.331 -0.112 RESID 16 (K): C 178.033 178.033 178.553 -0.520 RESID 16 (K): CA 58.240 58.240 58.740 -0.500 RESID 16 (K): CB 31.580 31.580 32.077 -0.497 RESID 16 (K): H 7.686 7.686 7.878 -0.192 RESID 17 (A): N 122.170 122.170 121.310 0.860 RESID 17 (A): HA 4.217 4.217 4.475 -0.258 RESID 17 (A): C 180.658 180.658 179.952 0.706 RESID 17 (A): CA 55.640 55.640 54.889 0.751 RESID 17 (A): CB 19.320 19.320 18.540 0.780 RESID 17 (A): H 8.899 8.899 7.866 1.033 RESID 18 (L): N 116.351 116.351 119.010 -2.659 RESID 18 (L): HA 4.084 4.084 3.952 0.132 RESID 18 (L): C 180.429 180.429 178.804 1.625 RESID 18 (L): CA 57.930 57.930 57.722 0.208 RESID 18 (L): CB 41.210 41.210 41.528 -0.318 RESID 18 (L): H 8.572 8.572 8.117 0.455 RESID 19 (E): N 121.497 121.497 119.507 1.990 RESID 19 (E): HA 4.068 4.068 4.053 0.015 RESID 19 (E): C 179.411 179.411 179.577 -0.166 RESID 19 (E): CA 59.500 59.500 59.505 -0.005 RESID 19 (E): CB 29.740 29.740 29.704 0.036 RESID 19 (E): H 7.889 7.889 7.791 0.098 RESID 20 (I): N 120.536 120.536 119.194 1.342 RESID 20 (I): HA 3.859 3.859 4.002 -0.143 RESID 20 (I): C 179.227 179.227 178.816 0.411 RESID 20 (I): CA 63.780 63.780 63.808 -0.028 RESID 20 (I): CB 37.140 37.140 36.911 0.229 RESID 20 (I): H 8.805 8.805 8.672 0.133 RESID 21 (G): N 109.481 109.481 106.769 2.712 RESID 21 (G): C 175.075 175.075 176.213 -1.138 RESID 21 (G): CA 47.470 47.470 47.343 0.127 RESID 21 (G): H 9.513 9.513 8.452 1.061 RESID 22 (G): N 106.770 106.770 110.550 -3.780 RESID 22 (G): C 176.462 176.462 175.800 0.662 RESID 22 (G): CA 47.070 47.070 46.805 0.265 RESID 22 (G): H 7.967 7.967 7.839 0.128 RESID 23 (K): N 123.825 123.825 122.098 1.727 RESID 23 (K): HA 4.082 4.082 4.094 -0.012 RESID 23 (K): C 178.928 178.928 178.842 0.086 RESID 23 (K): CA 59.680 59.680 58.381 1.299 RESID 23 (K): CB 32.070 32.070 31.702 0.368 RESID 23 (K): H 7.718 7.718 8.003 -0.285 RESID 24 (M): N 120.113 120.113 120.070 0.043 RESID 24 (M): HA 4.030 4.030 4.120 -0.090 RESID 24 (M): C 178.340 178.340 178.069 0.271 RESID 24 (M): CA 59.510 59.510 59.514 -0.004 RESID 24 (M): CB 33.840 33.840 32.645 1.195 RESID 24 (M): H 8.337 8.337 8.381 -0.044 RESID 25 (A): N 120.985 120.985 120.663 0.322 RESID 25 (A): HA 3.186 3.186 3.310 -0.124 RESID 25 (A): C 179.885 179.885 179.236 0.649 RESID 25 (A): CA 55.440 55.440 54.764 0.676 RESID 25 (A): CB 16.990 16.990 17.279 -0.289 RESID 25 (A): H 7.698 7.698 7.373 0.325 RESID 26 (K): N 119.895 119.895 119.625 0.270 RESID 26 (K): HA 4.148 4.148 4.143 0.005 RESID 26 (K): C 181.263 181.263 179.738 1.525 RESID 26 (K): CA 58.890 58.890 59.037 -0.147 RESID 26 (K): CB 32.060 32.060 32.402 -0.342 RESID 26 (K): H 7.826 7.826 7.717 0.109 RESID 27 (M): N 119.293 119.293 117.146 2.147 RESID 27 (M): HA 4.203 4.203 4.229 -0.026 RESID 27 (M): C 177.708 177.708 178.153 -0.445 RESID 27 (M): CA 58.470 58.470 58.198 0.272 RESID 27 (M): CB 32.330 32.330 32.754 -0.424 RESID 27 (M): H 8.154 8.154 8.074 0.080 RESID 28 (Q): N 116.076 116.076 116.442 -0.366 RESID 28 (Q): HA 4.390 4.390 4.277 0.113 RESID 28 (Q): C 175.364 175.364 177.078 -1.714 RESID 28 (Q): CA 55.610 55.610 56.838 -1.228 RESID 28 (Q): CB 29.260 29.260 29.870 -0.611 RESID 28 (Q): H 7.419 7.419 7.930 -0.511 RESID 29 (G): N 106.674 106.674 104.950 1.724 RESID 29 (G): C 174.021 174.021 172.769 1.252 RESID 29 (G): CA 45.490 45.490 44.724 0.766 RESID 29 (G): H 7.737 7.737 7.827 -0.090 RESID 30 (F): N 120.626 120.626 119.535 1.091 RESID 30 (F): HA 4.555 4.555 4.909 -0.354 RESID 30 (F): CA 57.080 57.080 56.699 0.381 RESID 30 (F): CB 39.900 39.900 42.054 -2.154 RESID 30 (F): H 8.084 8.084 7.746 0.338 RESID 31 (D): HA 4.640 4.640 4.748 -0.108 RESID 31 (D): C 174.873 174.873 174.554 0.319 RESID 31 (D): CA 53.150 53.150 54.054 -0.904 RESID 31 (D): CB 41.020 41.020 40.497 0.523 RESID 32 (L): N 123.295 123.295 123.759 -0.464 RESID 32 (L): HA 4.532 4.532 4.650 -0.118 RESID 32 (L): CA 52.330 52.330 52.547 -0.217 RESID 32 (L): CB 40.880 40.880 42.002 -1.122 RESID 32 (L): H 8.122 8.122 8.264 -0.142 RESID 34 (Q): HA 4.089 4.089 4.141 -0.052 RESID 34 (Q): C 175.224 175.224 176.965 -1.741 RESID 34 (Q): CA 55.610 55.610 57.908 -2.298 RESID 34 (Q): CB 30.150 30.150 28.832 1.317 RESID 35 (S): N 111.628 111.628 116.651 -5.023 RESID 35 (S): HA 4.291 4.291 4.367 -0.076 RESID 35 (S): CA 56.170 56.170 60.744 -4.574 RESID 35 (S): CB 63.830 63.830 61.935 1.895 RESID 35 (S): H 7.546 7.546 8.217 -0.671 RESID 36 (P): HA 4.937 4.937 4.380 0.557 RESID 36 (P): CA 62.600 62.600 64.149 -1.549 RESID 36 (P): CB 35.120 35.120 31.966 3.154 RESID 38 (P): HA 4.243 4.243 4.395 -0.152 RESID 38 (P): C 179.736 179.736 178.271 1.465 RESID 38 (P): CA 66.740 66.740 65.346 1.394 RESID 38 (P): CB 31.440 31.440 31.002 0.438 RESID 39 (V): N 117.011 117.011 113.335 3.676 RESID 39 (V): HA 3.641 3.641 3.857 -0.216 RESID 39 (V): C 177.498 177.498 177.615 -0.117 RESID 39 (V): CA 65.150 65.150 65.171 -0.021 RESID 39 (V): CB 32.160 32.160 31.359 0.801 RESID 39 (V): H 6.494 6.494 7.983 -1.489 RESID 40 (R): N 122.921 122.921 120.765 2.156 RESID 40 (R): HA 3.872 3.872 3.995 -0.123 RESID 40 (R): C 178.059 178.059 178.549 -0.490 RESID 40 (R): CA 59.570 59.570 59.508 0.062 RESID 40 (R): CB 30.520 30.520 29.670 0.850 RESID 40 (R): H 7.654 7.654 7.569 0.085 RESID 41 (V): N 117.659 117.659 119.319 -1.660 RESID 41 (V): HA 3.431 3.431 3.690 -0.259 RESID 41 (V): C 177.076 177.076 177.760 -0.684 RESID 41 (V): CA 66.240 66.240 67.415 -1.175 RESID 41 (V): CB 32.260 32.260 31.378 0.882 RESID 41 (V): H 8.429 8.429 7.634 0.795 RESID 42 (K): N 117.870 117.870 119.333 -1.463 RESID 42 (K): HA 3.880 3.880 4.067 -0.187 RESID 42 (K): C 177.181 177.181 178.632 -1.451 RESID 42 (K): CA 60.110 60.110 58.800 1.310 RESID 42 (K): CB 31.860 31.860 32.130 -0.270 RESID 42 (K): H 7.442 7.442 7.418 0.024 RESID 43 (A): N 119.434 119.434 122.213 -2.779 RESID 43 (A): HA 4.117 4.117 4.112 0.005 RESID 43 (A): C 180.745 180.745 179.966 0.779 RESID 43 (A): CA 55.110 55.110 55.166 -0.056 RESID 43 (A): CB 19.260 19.260 18.142 1.117 RESID 43 (A): H 8.244 8.244 7.863 0.381 RESID 44 (V): N 118.947 118.947 119.330 -0.383 RESID 44 (V): HA 3.450 3.450 3.667 -0.217 RESID 44 (V): C 176.874 176.874 177.475 -0.601 RESID 44 (V): CA 67.180 67.180 66.998 0.182 RESID 44 (V): CB 31.320 31.320 31.374 -0.054 RESID 44 (V): H 8.075 8.075 8.144 -0.069 RESID 45 (Y): N 119.902 119.902 121.094 -1.192 RESID 45 (Y): HA 3.785 3.785 3.921 -0.136 RESID 45 (Y): C 175.250 175.250 177.381 -2.131 RESID 45 (Y): CA 61.790 61.790 61.906 -0.116 RESID 45 (Y): CB 38.770 38.770 38.184 0.587 RESID 45 (Y): H 7.826 7.826 7.760 0.066 RESID 46 (L): N 118.684 118.684 118.168 0.516 RESID 46 (L): HA 3.413 3.413 3.544 -0.131 RESID 46 (L): C 179.938 179.938 178.870 1.068 RESID 46 (L): CA 57.750 57.750 57.618 0.132 RESID 46 (L): CB 41.470 41.470 41.563 -0.093 RESID 46 (L): H 8.688 8.688 7.959 0.729 RESID 47 (F): N 120.305 120.305 119.885 0.420 RESID 47 (F): HA 3.939 3.939 3.910 0.029 RESID 47 (F): C 176.242 176.242 177.092 -0.850 RESID 47 (F): CA 60.560 60.560 61.186 -0.626 RESID 47 (F): CB 38.440 38.440 38.725 -0.285 RESID 47 (F): H 7.775 7.775 7.839 -0.064 RESID 48 (L): N 119.959 119.959 118.816 1.143 RESID 48 (L): HA 3.183 3.183 3.146 0.037 RESID 48 (L): C 179.639 179.639 178.660 0.979 RESID 48 (L): CA 57.160 57.160 57.495 -0.335 RESID 48 (L): CB 41.200 41.200 41.119 0.081 RESID 48 (L): H 7.987 7.987 7.914 0.073 RESID 49 (V): N 121.927 121.927 119.153 2.774 RESID 49 (V): HA 3.696 3.696 3.744 -0.048 RESID 49 (V): C 181.018 181.018 178.268 2.750 RESID 49 (V): CA 65.440 65.440 66.077 -0.637 RESID 49 (V): CB 31.500 31.500 31.306 0.194 RESID 49 (V): H 7.922 7.922 7.796 0.126 RESID 50 (D): N 124.825 124.825 120.550 4.275 RESID 50 (D): HA 4.190 4.190 4.330 -0.140 RESID 50 (D): C 177.577 177.577 177.365 0.212 RESID 50 (D): CA 57.440 57.440 56.710 0.730 RESID 50 (D): CB 40.250 40.250 41.020 -0.770 RESID 50 (D): H 7.788 7.788 7.763 0.025 RESID 51 (A): N 119.113 119.113 118.996 0.117 RESID 51 (A): HA 4.053 4.053 4.215 -0.162 RESID 51 (A): C 176.400 176.400 176.199 0.201 RESID 51 (A): CA 51.660 51.660 52.310 -0.650 RESID 51 (A): CB 17.930 17.930 18.760 -0.830 RESID 51 (A): H 7.858 7.858 7.359 0.499 RESID 52 (K): N 113.679 113.679 114.031 -0.352 RESID 52 (K): HA 3.946 3.946 3.991 -0.045 RESID 52 (K): C 176.225 176.225 176.841 -0.616 RESID 52 (K): CA 56.980 56.980 57.196 -0.216 RESID 52 (K): CB 28.130 28.130 28.983 -0.853 RESID 52 (K): H 7.770 7.770 7.159 0.611 RESID 53 (Q): N 114.999 114.999 115.473 -0.474 RESID 53 (Q): HA 4.097 4.097 4.220 -0.123 RESID 53 (Q): C 175.400 175.400 176.158 -0.758 RESID 53 (Q): CA 56.290 56.290 57.540 -1.250 RESID 53 (Q): CB 30.110 30.110 29.495 0.615 RESID 53 (Q): H 8.171 8.171 8.107 0.064 RESID 54 (I): N 111.878 111.878 110.600 1.278 RESID 54 (I): HA 4.236 4.236 4.577 -0.341 RESID 54 (I): C 173.609 173.609 174.145 -0.536 RESID 54 (I): CA 58.820 58.820 58.951 -0.131 RESID 54 (I): CB 42.140 42.140 41.192 0.948 RESID 54 (I): H 6.595 6.595 7.197 -0.602 RESID 55 (A): N 127.849 127.849 123.047 4.802 RESID 55 (A): HA 4.454 4.454 4.685 -0.231 RESID 55 (A): CA 49.690 49.690 49.842 -0.152 RESID 55 (A): CB 17.520 17.520 18.387 -0.867 RESID 55 (A): H 8.311 8.311 8.392 -0.081 RESID 56 (P): HA 4.403 4.403 4.497 -0.094 RESID 56 (P): C 178.244 178.244 176.954 1.290 RESID 56 (P): CA 62.480 62.480 62.598 -0.118 RESID 56 (P): CB 31.720 31.720 32.484 -0.764 RESID 57 (L): N 123.933 123.933 121.865 2.068 RESID 57 (L): HA 4.342 4.342 4.744 -0.402 RESID 57 (L): CA 53.100 53.100 52.761 0.339 RESID 57 (L): CB 41.890 41.890 41.453 0.437 RESID 57 (L): H 8.136 8.136 8.479 -0.343 RESID 58 (P): HA 4.433 4.433 4.519 -0.086 RESID 58 (P): C 177.146 177.146 175.919 1.227 RESID 58 (P): CA 62.420 62.420 62.342 0.078 RESID 58 (P): CB 32.150 32.150 32.679 -0.529 RESID 59 (D): N 121.433 121.433 119.063 2.370 RESID 59 (D): HA 4.229 4.229 4.355 -0.126 RESID 59 (D): CA 57.250 57.250 56.873 0.377 RESID 59 (D): CB 40.110 40.110 40.889 -0.779 RESID 59 (D): H 8.536 8.536 8.570 -0.034 RESID 60 (S): HA 4.202 4.202 4.265 -0.063 RESID 60 (S): C 175.189 175.189 175.415 -0.226 RESID 60 (S): CA 59.140 59.140 60.709 -1.569 RESID 60 (S): CB 62.680 62.680 63.068 -0.388 RESID 61 (K): N 121.599 121.599 120.382 1.217 RESID 61 (K): HA 4.512 4.512 4.448 0.064 RESID 61 (K): C 174.153 174.153 175.139 -0.986 RESID 61 (K): CA 54.570 54.570 54.714 -0.144 RESID 61 (K): CB 33.640 33.640 31.960 1.680 RESID 61 (K): H 7.872 7.872 7.734 0.138 RESID 62 (L): N 119.895 119.895 122.551 -2.656 RESID 62 (L): HA 4.195 4.195 4.319 -0.124 RESID 62 (L): C 175.233 175.233 175.511 -0.278 RESID 62 (L): CA 54.070 54.070 54.342 -0.272 RESID 62 (L): CB 40.470 40.470 40.211 0.259 RESID 62 (L): H 7.075 7.075 7.297 -0.222 RESID 63 (D): N 121.708 121.708 122.738 -1.030 RESID 63 (D): HA 4.581 4.581 4.820 -0.239 RESID 63 (D): CA 52.240 52.240 53.049 -0.809 RESID 63 (D): CB 42.730 42.730 44.225 -1.495 RESID 63 (D): H 7.908 7.908 7.721 0.187 RESID 64 (G): C 175.347 175.347 175.487 -0.140 RESID 64 (G): CA 48.060 48.060 47.378 0.682 RESID 65 (A): N 122.874 122.874 123.837 -0.963 RESID 65 (A): HA 4.053 4.053 3.960 0.093 RESID 65 (A): C 180.939 180.939 179.387 1.552 RESID 65 (A): CA 55.500 55.500 54.965 0.534 RESID 65 (A): CB 18.220 18.220 18.708 -0.488 RESID 65 (A): H 8.153 8.153 8.017 0.136 RESID 66 (N): N 118.152 118.152 116.827 1.325 RESID 66 (N): HA 4.462 4.462 4.498 -0.036 RESID 66 (N): C 178.595 178.595 177.581 1.014 RESID 66 (N): CA 56.670 56.670 56.051 0.619 RESID 66 (N): CB 39.540 39.540 38.528 1.012 RESID 66 (N): H 8.283 8.283 7.686 0.597 RESID 67 (I): N 121.247 121.247 121.455 -0.208 RESID 67 (I): HA 3.124 3.124 3.470 -0.346 RESID 67 (I): C 177.612 177.612 177.589 0.023 RESID 67 (I): CA 66.410 66.410 63.672 2.738 RESID 67 (I): CB 37.970 37.970 36.710 1.260 RESID 67 (I): H 8.275 8.275 8.370 -0.095 RESID 68 (K): N 118.049 118.049 119.133 -1.084 RESID 68 (K): HA 3.656 3.656 3.947 -0.291 RESID 68 (K): C 177.620 177.620 179.238 -1.618 RESID 68 (K): CA 61.490 61.490 59.869 1.621 RESID 68 (K): CB 32.330 32.330 32.150 0.180 RESID 68 (K): H 8.213 8.213 8.109 0.104 RESID 69 (H): N 116.537 116.537 118.827 -2.290 RESID 69 (H): HA 4.323 4.323 4.504 -0.181 RESID 69 (H): C 176.751 176.751 177.621 -0.870 RESID 69 (H): CA 59.570 59.570 59.675 -0.105 RESID 69 (H): CB 29.700 29.700 30.015 -0.315 RESID 69 (H): H 7.647 7.647 7.880 -0.233 RESID 70 (R): N 116.723 116.723 119.330 -2.607 RESID 70 (R): HA 4.064 4.064 4.133 -0.069 RESID 70 (R): C 179.701 179.701 179.080 0.621 RESID 70 (R): CA 58.210 58.210 58.778 -0.568 RESID 70 (R): CB 29.360 29.360 29.753 -0.393 RESID 70 (R): H 7.866 7.866 7.914 -0.048 RESID 71 (L): N 119.613 119.613 118.744 0.869 RESID 71 (L): HA 4.199 4.199 4.233 -0.034 RESID 71 (L): C 178.226 178.226 178.879 -0.653 RESID 71 (L): CA 58.170 58.170 57.903 0.267 RESID 71 (L): CB 41.910 41.910 41.209 0.701 RESID 71 (L): H 8.388 8.388 8.120 0.268 RESID 72 (A): N 121.292 121.292 122.880 -1.588 RESID 72 (A): HA 3.918 3.918 4.057 -0.139 RESID 72 (A): C 179.113 179.113 179.719 -0.606 RESID 72 (A): CA 55.500 55.500 55.062 0.438 RESID 72 (A): CB 18.900 18.900 18.477 0.423 RESID 72 (A): H 8.411 8.411 7.971 0.440 RESID 73 (L): N 117.024 117.024 118.040 -1.016 RESID 73 (L): HA 3.918 3.918 4.260 -0.342 RESID 73 (L): C 179.710 179.710 179.221 0.489 RESID 73 (L): CA 57.870 57.870 58.237 -0.367 RESID 73 (L): CB 42.720 42.720 41.668 1.052 RESID 73 (L): H 8.106 8.106 7.832 0.274 RESID 74 (W): N 121.106 121.106 122.736 -1.630 RESID 74 (W): HA 4.360 4.360 4.271 0.089 RESID 74 (W): C 177.989 177.989 178.213 -0.224 RESID 74 (W): CA 60.570 60.570 61.603 -1.033 RESID 74 (W): CB 27.690 27.690 29.293 -1.603 RESID 74 (W): H 7.947 7.947 8.143 -0.197 RESID 75 (I): N 117.678 117.678 119.387 -1.709 RESID 75 (I): HA 3.415 3.415 3.024 0.391 RESID 75 (I): C 176.839 176.839 176.870 -0.031 RESID 75 (I): CA 59.300 59.300 61.848 -2.548 RESID 75 (I): CB 37.250 37.250 37.665 -0.415 RESID 75 (I): H 7.945 7.945 8.069 -0.124 RESID 76 (H): N 122.324 122.324 120.054 2.270 RESID 76 (H): HA 3.737 3.737 4.149 -0.412 RESID 76 (H): C 178.042 178.042 176.596 1.446 RESID 76 (H): CA 61.490 61.490 59.004 2.486 RESID 76 (H): CB 31.860 31.860 30.360 1.500 RESID 76 (H): H 8.422 8.422 8.030 0.392 RESID 77 (A): N 118.024 118.024 119.849 -1.825 RESID 77 (A): HA 3.961 3.961 4.322 -0.361 RESID 77 (A): C 177.893 177.893 177.926 -0.033 RESID 77 (A): CA 53.810 53.810 53.350 0.460 RESID 77 (A): CB 18.620 18.620 18.826 -0.206 RESID 77 (A): H 7.552 7.552 7.662 -0.110 RESID 78 (A): N 118.242 118.242 120.634 -2.392 RESID 78 (A): HA 4.107 4.107 4.056 0.051 RESID 78 (A): C 178.165 178.165 177.738 0.427 RESID 78 (A): CA 51.990 51.990 52.934 -0.944 RESID 78 (A): CB 19.180 19.180 18.731 0.449 RESID 78 (A): H 7.040 7.040 7.422 -0.382 RESID 79 (L): N 119.780 119.780 120.128 -0.348 RESID 79 (L): HA 4.254 4.254 4.611 -0.357 RESID 79 (L): CA 53.130 53.130 52.033 1.097 RESID 79 (L): CB 41.410 41.410 42.041 -0.631 RESID 79 (L): H 7.160 7.160 7.573 -0.413 RESID 80 (P): HA 4.413 4.413 4.281 0.132 RESID 80 (P): C 176.769 176.769 177.133 -0.364 RESID 80 (P): CA 62.450 62.450 64.500 -2.050 RESID 80 (P): CB 32.310 32.310 31.811 0.499 RESID 81 (D): N 119.094 119.094 117.784 1.310 RESID 81 (D): HA 4.162 4.162 4.459 -0.297 RESID 81 (D): CA 56.610 56.610 55.281 1.329 RESID 81 (D): CB 40.460 40.460 40.617 -0.157 RESID 81 (D): H 8.403 8.403 8.369 0.034 RESID 83 (D): HA 4.584 4.584 4.712 -0.128 RESID 83 (D): CA 53.400 53.400 53.045 0.355 RESID 83 (D): CB 38.730 38.730 40.948 -2.218 RESID 84 (P): HA 4.365 4.365 4.404 -0.039 RESID 84 (P): C 177.462 177.462 176.518 0.944 RESID 84 (P): CA 64.600 64.600 63.130 1.470 RESID 84 (P): CB 32.600 32.600 32.169 0.431 RESID 85 (L): N 118.299 118.299 114.289 4.010 RESID 85 (L): HA 4.320 4.320 4.067 0.253 RESID 85 (L): C 176.655 176.655 176.896 -0.241 RESID 85 (L): CA 54.450 54.450 55.912 -1.462 RESID 85 (L): CB 41.730 41.730 40.226 1.504 RESID 85 (L): H 9.312 9.312 7.610 1.702 N HA C CA CB H RESID 4 (T): ----- -0.293 ----- 1.026 -0.429 ----- RESID 5 (A): ----- 0.135 0.834 0.069 0.446 ----- RESID 6 (K): 0.953 -0.361 ----- 0.926 -0.579 -0.463 RESID 7 (L): -0.024 0.243 ----- 0.042 0.575 0.311 RESID 9 (N): ----- 0.394 0.216 0.048 0.159 ----- RESID 10 (E): -2.372 -0.161 -0.070 1.971 0.117 -1.011 RESID 11 (E): -1.108 -0.036 0.840 0.461 0.166 -0.072 RESID 12 (K): -0.104 -0.046 0.788 0.418 0.642 -0.048 RESID 13 (L): 1.767 -0.109 -0.222 0.512 -0.207 0.562 RESID 14 (V): -1.126 -0.150 -0.646 0.436 -0.226 0.530 RESID 15 (K): -0.996 -0.009 0.545 0.477 0.493 -0.530 RESID 16 (K): -0.335 -0.112 -0.520 -0.500 -0.497 -0.192 RESID 17 (A): 0.860 -0.258 0.706 0.751 0.780 1.033 RESID 18 (L): -2.659 0.132 1.625 0.208 -0.318 0.455 RESID 19 (E): 1.990 0.015 -0.166 -0.005 0.036 0.098 RESID 20 (I): 1.342 -0.143 0.411 -0.028 0.229 0.133 RESID 21 (G): 2.712 ----- -1.138 0.127 ----- 1.061 RESID 22 (G): -3.780 ----- 0.662 0.265 ----- 0.128 RESID 23 (K): 1.727 -0.012 0.086 1.299 0.368 -0.285 RESID 24 (M): 0.043 -0.090 0.271 -0.004 1.195 -0.044 RESID 25 (A): 0.322 -0.124 0.649 0.676 -0.289 0.325 RESID 26 (K): 0.270 0.005 1.525 -0.147 -0.342 0.109 RESID 27 (M): 2.147 -0.026 -0.445 0.272 -0.424 0.080 RESID 28 (Q): -0.366 0.113 -1.714 -1.228 -0.611 -0.511 RESID 29 (G): 1.724 ----- 1.252 0.766 ----- -0.090 RESID 30 (F): 1.091 -0.354 ----- 0.381 -2.154 0.338 RESID 31 (D): ----- -0.108 0.319 -0.904 0.523 ----- RESID 32 (L): -0.464 -0.118 ----- -0.217 -1.122 -0.142 RESID 34 (Q): ----- -0.052 -1.741 -2.298 1.317 ----- RESID 35 (S): -5.023 -0.076 ----- -4.574 1.895 -0.671 RESID 36 (P): ----- 0.557 ----- -1.549 3.154 ----- RESID 38 (P): ----- -0.152 1.465 1.394 0.438 ----- RESID 39 (V): 3.676 -0.216 -0.117 -0.021 0.801 -1.489 RESID 40 (R): 2.156 -0.123 -0.490 0.062 0.850 0.085 RESID 41 (V): -1.660 -0.259 -0.684 -1.175 0.882 0.795 RESID 42 (K): -1.463 -0.187 -1.451 1.310 -0.270 0.024 RESID 43 (A): -2.779 0.005 0.779 -0.056 1.117 0.381 RESID 44 (V): -0.383 -0.217 -0.601 0.182 -0.054 -0.069 RESID 45 (Y): -1.192 -0.136 -2.131 -0.116 0.587 0.066 RESID 46 (L): 0.516 -0.131 1.068 0.132 -0.093 0.729 RESID 47 (F): 0.420 0.029 -0.850 -0.626 -0.285 -0.064 RESID 48 (L): 1.143 0.037 0.979 -0.335 0.081 0.073 RESID 49 (V): 2.774 -0.048 2.750 -0.637 0.194 0.126 RESID 50 (D): 4.275 -0.140 0.212 0.730 -0.770 0.025 RESID 51 (A): 0.117 -0.162 0.201 -0.650 -0.830 0.499 RESID 52 (K): -0.352 -0.045 -0.616 -0.216 -0.853 0.611 RESID 53 (Q): -0.474 -0.123 -0.758 -1.250 0.615 0.064 RESID 54 (I): 1.278 -0.341 -0.536 -0.131 0.948 -0.602 RESID 55 (A): 4.802 -0.231 ----- -0.152 -0.867 -0.081 RESID 56 (P): ----- -0.094 1.290 -0.118 -0.764 ----- RESID 57 (L): 2.068 -0.402 ----- 0.339 0.437 -0.343 RESID 58 (P): ----- -0.086 1.227 0.078 -0.529 ----- RESID 59 (D): 2.370 -0.126 ----- 0.377 -0.779 -0.034 RESID 60 (S): ----- -0.063 -0.226 -1.569 -0.388 ----- RESID 61 (K): 1.217 0.064 -0.986 -0.144 1.680 0.138 RESID 62 (L): -2.656 -0.124 -0.278 -0.272 0.259 -0.222 RESID 63 (D): -1.030 -0.239 ----- -0.809 -1.495 0.187 RESID 64 (G): ----- ----- -0.140 0.682 ----- ----- RESID 65 (A): -0.963 0.093 1.552 0.534 -0.488 0.136 RESID 66 (N): 1.325 -0.036 1.014 0.619 1.012 0.597 RESID 67 (I): -0.208 -0.346 0.023 2.738 1.260 -0.095 RESID 68 (K): -1.084 -0.291 -1.618 1.621 0.180 0.104 RESID 69 (H): -2.290 -0.181 -0.870 -0.105 -0.315 -0.233 RESID 70 (R): -2.607 -0.069 0.621 -0.568 -0.393 -0.048 RESID 71 (L): 0.869 -0.034 -0.653 0.267 0.701 0.268 RESID 72 (A): -1.588 -0.139 -0.606 0.438 0.423 0.440 RESID 73 (L): -1.016 -0.342 0.489 -0.367 1.052 0.274 RESID 74 (W): -1.630 0.089 -0.224 -1.033 -1.603 -0.197 RESID 75 (I): -1.709 0.391 -0.031 -2.548 -0.415 -0.124 RESID 76 (H): 2.270 -0.412 1.446 2.486 1.500 0.392 RESID 77 (A): -1.825 -0.361 -0.033 0.460 -0.206 -0.110 RESID 78 (A): -2.392 0.051 0.427 -0.944 0.449 -0.382 RESID 79 (L): -0.348 -0.357 ----- 1.097 -0.631 -0.413 RESID 80 (P): ----- 0.132 -0.364 -2.050 0.499 ----- RESID 81 (D): 1.310 -0.297 ----- 1.329 -0.157 0.034 RESID 83 (D): ----- -0.128 ----- 0.355 -2.218 ----- RESID 84 (P): ----- -0.039 0.944 1.470 0.431 ----- RESID 85 (L): 4.010 0.253 -0.241 -1.462 1.504 1.702 DATA CS_STAT_INFO N RMS: 1.971 ppm Count: 64 Average Difference: -0.087 +/- 1.984 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 83 Average Difference: 0.075 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 64 Average Difference: -0.095 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 79 Average Difference: -0.022 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 75 Average Difference: -0.110 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 64 Average Difference: -0.068 +/- 0.479 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 3.920 0.387 RESID 3 (K): CA 56.870 56.870 56.761 0.109 RESID 3 (K): CB 32.870 32.870 31.713 1.157 RESID 4 (T): HA 4.217 4.217 4.230 -0.013 RESID 4 (T): CA 61.800 61.800 61.610 0.190 RESID 4 (T): CB 70.020 70.020 68.770 1.250 RESID 5 (A): HA 4.205 4.205 4.121 0.084 RESID 5 (A): C 177.085 177.085 176.421 0.664 RESID 5 (A): CA 52.940 52.940 52.925 0.015 RESID 5 (A): CB 19.350 19.350 18.342 1.008 RESID 6 (K): N 120.316 120.316 115.211 5.105 RESID 6 (K): HA 4.243 4.243 4.034 0.209 RESID 6 (K): CA 56.140 56.140 56.641 -0.501 RESID 6 (K): CB 33.290 33.290 30.878 2.412 RESID 6 (K): H 8.035 8.035 8.263 -0.228 RESID 7 (L): N 124.900 124.900 119.858 5.042 RESID 7 (L): HA 4.253 4.253 3.839 0.414 RESID 7 (L): CA 54.870 54.870 55.309 -0.439 RESID 7 (L): CB 42.380 42.380 41.345 1.035 RESID 7 (L): H 8.782 8.782 7.970 0.812 RESID 9 (N): HA 4.706 4.706 4.451 0.255 RESID 9 (N): C 175.856 175.856 175.877 -0.021 RESID 9 (N): CA 53.800 53.800 53.194 0.606 RESID 9 (N): CB 38.010 38.010 37.984 0.025 RESID 10 (E): N 119.396 119.396 120.544 -1.148 RESID 10 (E): HA 3.655 3.655 3.862 -0.207 RESID 10 (E): C 177.454 177.454 177.840 -0.386 RESID 10 (E): CA 61.660 61.660 59.686 1.974 RESID 10 (E): CB 29.900 29.900 29.622 0.278 RESID 10 (E): H 7.922 7.922 8.813 -0.891 RESID 11 (E): N 117.048 117.048 117.948 -0.900 RESID 11 (E): HA 3.991 3.991 4.072 -0.081 RESID 11 (E): C 179.727 179.727 179.073 0.654 RESID 11 (E): CA 60.120 60.120 59.409 0.711 RESID 11 (E): CB 29.020 29.020 29.146 -0.126 RESID 11 (E): H 8.725 8.725 8.722 0.003 RESID 12 (K): N 118.908 118.908 118.222 0.686 RESID 12 (K): HA 4.014 4.014 4.088 -0.074 RESID 12 (K): C 179.947 179.947 178.985 0.962 RESID 12 (K): CA 59.570 59.570 59.358 0.212 RESID 12 (K): CB 32.960 32.960 32.004 0.956 RESID 12 (K): H 7.659 7.659 7.817 -0.158 RESID 13 (L): N 121.257 121.257 119.567 1.690 RESID 13 (L): HA 4.019 4.019 4.099 -0.081 RESID 13 (L): C 178.691 178.691 179.029 -0.338 RESID 13 (L): CA 58.040 58.040 57.705 0.335 RESID 13 (L): CB 41.460 41.460 41.465 -0.005 RESID 13 (L): H 8.094 8.094 7.766 0.328 RESID 14 (V): N 120.164 120.164 120.358 -0.194 RESID 14 (V): HA 3.388 3.388 3.522 -0.134 RESID 14 (V): C 177.550 177.550 178.150 -0.600 RESID 14 (V): CA 67.610 67.610 67.055 0.555 RESID 14 (V): CB 31.250 31.250 31.328 -0.078 RESID 14 (V): H 8.730 8.730 8.397 0.333 RESID 15 (K): N 117.870 117.870 119.742 -1.872 RESID 15 (K): HA 3.882 3.882 3.936 -0.054 RESID 15 (K): C 179.385 179.385 179.061 0.324 RESID 15 (K): CA 60.530 60.530 59.979 0.551 RESID 15 (K): CB 32.570 32.570 32.109 0.461 RESID 15 (K): H 7.573 7.573 7.862 -0.289 RESID 16 (K): N 119.844 119.844 118.990 0.854 RESID 16 (K): HA 4.219 4.219 4.381 -0.162 RESID 16 (K): C 178.033 178.033 178.549 -0.516 RESID 16 (K): CA 58.240 58.240 58.171 0.069 RESID 16 (K): CB 31.580 31.580 32.067 -0.487 RESID 16 (K): H 7.686 7.686 7.823 -0.137 RESID 17 (A): N 122.170 122.170 122.342 -0.172 RESID 17 (A): HA 4.217 4.217 4.544 -0.327 RESID 17 (A): C 180.658 180.658 179.809 0.849 RESID 17 (A): CA 55.640 55.640 55.053 0.587 RESID 17 (A): CB 19.320 19.320 18.561 0.759 RESID 17 (A): H 8.899 8.899 7.936 0.963 RESID 18 (L): N 116.351 116.351 118.905 -2.554 RESID 18 (L): HA 4.084 4.084 3.947 0.137 RESID 18 (L): C 180.429 180.429 178.814 1.615 RESID 18 (L): CA 57.930 57.930 57.713 0.217 RESID 18 (L): CB 41.210 41.210 41.524 -0.314 RESID 18 (L): H 8.572 8.572 8.137 0.435 RESID 19 (E): N 121.497 121.497 119.415 2.082 RESID 19 (E): HA 4.068 4.068 3.952 0.116 RESID 19 (E): C 179.411 179.411 179.438 -0.027 RESID 19 (E): CA 59.500 59.500 59.679 -0.179 RESID 19 (E): CB 29.740 29.740 29.738 0.002 RESID 19 (E): H 7.889 7.889 7.888 0.001 RESID 20 (I): N 120.536 120.536 118.780 1.756 RESID 20 (I): HA 3.859 3.859 4.016 -0.157 RESID 20 (I): C 179.227 179.227 178.871 0.356 RESID 20 (I): CA 63.780 63.780 63.769 0.011 RESID 20 (I): CB 37.140 37.140 36.939 0.201 RESID 20 (I): H 8.805 8.805 8.509 0.296 RESID 21 (G): N 109.481 109.481 107.211 2.270 RESID 21 (G): C 175.075 175.075 176.177 -1.102 RESID 21 (G): CA 47.470 47.470 47.448 0.022 RESID 21 (G): H 9.513 9.513 8.446 1.067 RESID 22 (G): N 106.770 106.770 110.271 -3.501 RESID 22 (G): C 176.462 176.462 175.838 0.624 RESID 22 (G): CA 47.070 47.070 46.644 0.426 RESID 22 (G): H 7.967 7.967 7.929 0.038 RESID 23 (K): N 123.825 123.825 122.266 1.559 RESID 23 (K): HA 4.082 4.082 4.128 -0.046 RESID 23 (K): C 178.928 178.928 178.804 0.124 RESID 23 (K): CA 59.680 59.680 58.530 1.150 RESID 23 (K): CB 32.070 32.070 31.759 0.311 RESID 23 (K): H 7.718 7.718 8.065 -0.347 RESID 24 (M): N 120.113 120.113 119.793 0.320 RESID 24 (M): HA 4.030 4.030 4.171 -0.141 RESID 24 (M): C 178.340 178.340 178.146 0.194 RESID 24 (M): CA 59.510 59.510 59.375 0.135 RESID 24 (M): CB 33.840 33.840 32.626 1.214 RESID 24 (M): H 8.337 8.337 8.201 0.136 RESID 25 (A): N 120.985 120.985 121.197 -0.212 RESID 25 (A): HA 3.186 3.186 3.292 -0.106 RESID 25 (A): C 179.885 179.885 179.179 0.706 RESID 25 (A): CA 55.440 55.440 54.805 0.635 RESID 25 (A): CB 16.990 16.990 17.148 -0.158 RESID 25 (A): H 7.698 7.698 7.551 0.147 RESID 26 (K): N 119.895 119.895 119.503 0.392 RESID 26 (K): HA 4.148 4.148 4.186 -0.038 RESID 26 (K): C 181.263 181.263 179.855 1.408 RESID 26 (K): CA 58.890 58.890 59.173 -0.283 RESID 26 (K): CB 32.060 32.060 32.395 -0.335 RESID 26 (K): H 7.826 7.826 7.786 0.040 RESID 27 (M): N 119.293 119.293 117.352 1.941 RESID 27 (M): HA 4.203 4.203 4.241 -0.038 RESID 27 (M): C 177.708 177.708 178.448 -0.740 RESID 27 (M): CA 58.470 58.470 58.109 0.361 RESID 27 (M): CB 32.330 32.330 32.731 -0.401 RESID 27 (M): H 8.154 8.154 7.967 0.187 RESID 28 (Q): N 116.076 116.076 116.111 -0.035 RESID 28 (Q): HA 4.390 4.390 4.321 0.069 RESID 28 (Q): C 175.364 175.364 176.898 -1.534 RESID 28 (Q): CA 55.610 55.610 56.301 -0.691 RESID 28 (Q): CB 29.260 29.260 29.829 -0.569 RESID 28 (Q): H 7.419 7.419 7.999 -0.580 RESID 29 (G): N 106.674 106.674 106.254 0.420 RESID 29 (G): C 174.021 174.021 172.742 1.279 RESID 29 (G): CA 45.490 45.490 44.724 0.766 RESID 29 (G): H 7.737 7.737 7.740 -0.003 RESID 30 (F): N 120.626 120.626 119.299 1.327 RESID 30 (F): HA 4.555 4.555 4.753 -0.198 RESID 30 (F): CA 57.080 57.080 56.767 0.313 RESID 30 (F): CB 39.900 39.900 43.230 -3.330 RESID 30 (F): H 8.084 8.084 7.735 0.349 RESID 31 (D): HA 4.640 4.640 4.863 -0.223 RESID 31 (D): C 174.873 174.873 174.910 -0.037 RESID 31 (D): CA 53.150 53.150 54.250 -1.100 RESID 31 (D): CB 41.020 41.020 41.124 -0.104 RESID 32 (L): N 123.295 123.295 125.411 -2.116 RESID 32 (L): HA 4.532 4.532 4.545 -0.013 RESID 32 (L): CA 52.330 52.330 53.044 -0.714 RESID 32 (L): CB 40.880 40.880 41.939 -1.059 RESID 32 (L): H 8.122 8.122 8.427 -0.305 RESID 34 (Q): HA 4.089 4.089 4.117 -0.028 RESID 34 (Q): C 175.224 175.224 177.276 -2.052 RESID 34 (Q): CA 55.610 55.610 57.992 -2.382 RESID 34 (Q): CB 30.150 30.150 28.417 1.733 RESID 35 (S): N 111.628 111.628 116.729 -5.101 RESID 35 (S): HA 4.291 4.291 4.342 -0.051 RESID 35 (S): CA 56.170 56.170 61.142 -4.972 RESID 35 (S): CB 63.830 63.830 61.389 2.441 RESID 35 (S): H 7.546 7.546 8.365 -0.819 RESID 36 (P): HA 4.937 4.937 4.346 0.591 RESID 36 (P): CA 62.600 62.600 64.042 -1.442 RESID 36 (P): CB 35.120 35.120 31.973 3.147 RESID 38 (P): HA 4.243 4.243 4.381 -0.138 RESID 38 (P): C 179.736 179.736 178.025 1.711 RESID 38 (P): CA 66.740 66.740 65.537 1.203 RESID 38 (P): CB 31.440 31.440 31.090 0.350 RESID 39 (V): N 117.011 117.011 114.568 2.443 RESID 39 (V): HA 3.641 3.641 3.901 -0.260 RESID 39 (V): C 177.498 177.498 177.644 -0.146 RESID 39 (V): CA 65.150 65.150 65.095 0.055 RESID 39 (V): CB 32.160 32.160 30.794 1.367 RESID 39 (V): H 6.494 6.494 8.133 -1.639 RESID 40 (R): N 122.921 122.921 120.287 2.634 RESID 40 (R): HA 3.872 3.872 4.027 -0.155 RESID 40 (R): C 178.059 178.059 178.667 -0.608 RESID 40 (R): CA 59.570 59.570 59.406 0.164 RESID 40 (R): CB 30.520 30.520 29.820 0.700 RESID 40 (R): H 7.654 7.654 7.634 0.020 RESID 41 (V): N 117.659 117.659 119.808 -2.149 RESID 41 (V): HA 3.431 3.431 3.699 -0.268 RESID 41 (V): C 177.076 177.076 177.732 -0.656 RESID 41 (V): CA 66.240 66.240 66.463 -0.223 RESID 41 (V): CB 32.260 32.260 31.077 1.183 RESID 41 (V): H 8.429 8.429 7.601 0.828 RESID 42 (K): N 117.870 117.870 119.604 -1.734 RESID 42 (K): HA 3.880 3.880 4.130 -0.250 RESID 42 (K): C 177.181 177.181 178.677 -1.496 RESID 42 (K): CA 60.110 60.110 58.596 1.514 RESID 42 (K): CB 31.860 31.860 32.200 -0.340 RESID 42 (K): H 7.442 7.442 7.491 -0.049 RESID 43 (A): N 119.434 119.434 122.703 -3.269 RESID 43 (A): HA 4.117 4.117 4.114 0.003 RESID 43 (A): C 180.745 180.745 179.891 0.854 RESID 43 (A): CA 55.110 55.110 55.173 -0.063 RESID 43 (A): CB 19.260 19.260 18.132 1.128 RESID 43 (A): H 8.244 8.244 7.863 0.381 RESID 44 (V): N 118.947 118.947 119.069 -0.122 RESID 44 (V): HA 3.450 3.450 3.570 -0.120 RESID 44 (V): C 176.874 176.874 177.403 -0.529 RESID 44 (V): CA 67.180 67.180 66.807 0.373 RESID 44 (V): CB 31.320 31.320 31.729 -0.409 RESID 44 (V): H 8.075 8.075 8.100 -0.025 RESID 45 (Y): N 119.902 119.902 121.131 -1.229 RESID 45 (Y): HA 3.785 3.785 3.951 -0.166 RESID 45 (Y): C 175.250 175.250 177.253 -2.003 RESID 45 (Y): CA 61.790 61.790 61.739 0.051 RESID 45 (Y): CB 38.770 38.770 38.212 0.558 RESID 45 (Y): H 7.826 7.826 7.781 0.045 RESID 46 (L): N 118.684 118.684 118.154 0.530 RESID 46 (L): HA 3.413 3.413 3.481 -0.068 RESID 46 (L): C 179.938 179.938 178.800 1.138 RESID 46 (L): CA 57.750 57.750 57.603 0.147 RESID 46 (L): CB 41.470 41.470 41.515 -0.045 RESID 46 (L): H 8.688 8.688 7.960 0.728 RESID 47 (F): N 120.305 120.305 119.934 0.371 RESID 47 (F): HA 3.939 3.939 3.839 0.100 RESID 47 (F): C 176.242 176.242 177.140 -0.898 RESID 47 (F): CA 60.560 60.560 61.167 -0.607 RESID 47 (F): CB 38.440 38.440 38.697 -0.257 RESID 47 (F): H 7.775 7.775 7.823 -0.048 RESID 48 (L): N 119.959 119.959 118.241 1.718 RESID 48 (L): HA 3.183 3.183 3.171 0.012 RESID 48 (L): C 179.639 179.639 178.542 1.097 RESID 48 (L): CA 57.160 57.160 57.257 -0.097 RESID 48 (L): CB 41.200 41.200 41.100 0.100 RESID 48 (L): H 7.987 7.987 7.997 -0.010 RESID 49 (V): N 121.927 121.927 120.108 1.819 RESID 49 (V): HA 3.696 3.696 3.745 -0.049 RESID 49 (V): C 181.018 181.018 178.228 2.790 RESID 49 (V): CA 65.440 65.440 65.834 -0.394 RESID 49 (V): CB 31.500 31.500 31.268 0.232 RESID 49 (V): H 7.922 7.922 7.721 0.201 RESID 50 (D): N 124.825 124.825 119.410 5.415 RESID 50 (D): HA 4.190 4.190 4.297 -0.107 RESID 50 (D): C 177.577 177.577 176.846 0.731 RESID 50 (D): CA 57.440 57.440 56.979 0.461 RESID 50 (D): CB 40.250 40.250 40.748 -0.498 RESID 50 (D): H 7.788 7.788 7.788 -0.000 RESID 51 (A): N 119.113 119.113 118.301 0.812 RESID 51 (A): HA 4.053 4.053 4.088 -0.035 RESID 51 (A): C 176.400 176.400 176.735 -0.335 RESID 51 (A): CA 51.660 51.660 51.889 -0.229 RESID 51 (A): CB 17.930 17.930 18.588 -0.658 RESID 51 (A): H 7.858 7.858 7.407 0.451 RESID 52 (K): N 113.679 113.679 115.087 -1.408 RESID 52 (K): HA 3.946 3.946 3.882 0.064 RESID 52 (K): C 176.225 176.225 176.713 -0.488 RESID 52 (K): CA 56.980 56.980 57.226 -0.246 RESID 52 (K): CB 28.130 28.130 28.978 -0.848 RESID 52 (K): H 7.770 7.770 7.300 0.470 RESID 53 (Q): N 114.999 114.999 115.762 -0.763 RESID 53 (Q): HA 4.097 4.097 4.312 -0.215 RESID 53 (Q): C 175.400 175.400 176.184 -0.784 RESID 53 (Q): CA 56.290 56.290 57.257 -0.967 RESID 53 (Q): CB 30.110 30.110 29.812 0.298 RESID 53 (Q): H 8.171 8.171 8.065 0.106 RESID 54 (I): N 111.878 111.878 111.196 0.682 RESID 54 (I): HA 4.236 4.236 4.587 -0.351 RESID 54 (I): C 173.609 173.609 174.144 -0.535 RESID 54 (I): CA 58.820 58.820 59.068 -0.248 RESID 54 (I): CB 42.140 42.140 41.147 0.994 RESID 54 (I): H 6.595 6.595 7.247 -0.652 RESID 55 (A): N 127.849 127.849 122.947 4.902 RESID 55 (A): HA 4.454 4.454 4.736 -0.282 RESID 55 (A): CA 49.690 49.690 49.540 0.150 RESID 55 (A): CB 17.520 17.520 18.639 -1.119 RESID 55 (A): H 8.311 8.311 8.388 -0.077 RESID 56 (P): HA 4.403 4.403 4.552 -0.149 RESID 56 (P): C 178.244 178.244 176.599 1.645 RESID 56 (P): CA 62.480 62.480 62.551 -0.071 RESID 56 (P): CB 31.720 31.720 32.516 -0.796 RESID 57 (L): N 123.933 123.933 121.381 2.552 RESID 57 (L): HA 4.342 4.342 4.795 -0.453 RESID 57 (L): CA 53.100 53.100 52.631 0.469 RESID 57 (L): CB 41.890 41.890 41.640 0.250 RESID 57 (L): H 8.136 8.136 8.512 -0.376 RESID 58 (P): HA 4.433 4.433 4.526 -0.093 RESID 58 (P): C 177.146 177.146 176.663 0.483 RESID 58 (P): CA 62.420 62.420 62.298 0.121 RESID 58 (P): CB 32.150 32.150 32.635 -0.485 RESID 59 (D): N 121.433 121.433 119.815 1.618 RESID 59 (D): HA 4.229 4.229 4.363 -0.134 RESID 59 (D): CA 57.250 57.250 57.028 0.222 RESID 59 (D): CB 40.110 40.110 40.477 -0.367 RESID 59 (D): H 8.536 8.536 8.613 -0.077 RESID 60 (S): HA 4.202 4.202 4.324 -0.122 RESID 60 (S): C 175.189 175.189 175.182 0.007 RESID 60 (S): CA 59.140 59.140 60.773 -1.633 RESID 60 (S): CB 62.680 62.680 62.956 -0.276 RESID 61 (K): N 121.599 121.599 119.864 1.735 RESID 61 (K): HA 4.512 4.512 4.464 0.048 RESID 61 (K): C 174.153 174.153 175.136 -0.983 RESID 61 (K): CA 54.570 54.570 54.647 -0.077 RESID 61 (K): CB 33.640 33.640 32.790 0.850 RESID 61 (K): H 7.872 7.872 7.515 0.357 RESID 62 (L): N 119.895 119.895 122.617 -2.722 RESID 62 (L): HA 4.195 4.195 4.360 -0.165 RESID 62 (L): C 175.233 175.233 175.541 -0.308 RESID 62 (L): CA 54.070 54.070 54.273 -0.203 RESID 62 (L): CB 40.470 40.470 40.393 0.077 RESID 62 (L): H 7.075 7.075 7.271 -0.196 RESID 63 (D): N 121.708 121.708 123.559 -1.851 RESID 63 (D): HA 4.581 4.581 4.836 -0.255 RESID 63 (D): CA 52.240 52.240 52.919 -0.678 RESID 63 (D): CB 42.730 42.730 44.220 -1.490 RESID 63 (D): H 7.908 7.908 7.768 0.140 RESID 64 (G): C 175.347 175.347 175.539 -0.192 RESID 64 (G): CA 48.060 48.060 47.486 0.574 RESID 65 (A): N 122.874 122.874 123.361 -0.487 RESID 65 (A): HA 4.053 4.053 4.013 0.040 RESID 65 (A): C 180.939 180.939 179.320 1.619 RESID 65 (A): CA 55.500 55.500 54.624 0.876 RESID 65 (A): CB 18.220 18.220 18.817 -0.597 RESID 65 (A): H 8.153 8.153 7.845 0.308 RESID 66 (N): N 118.152 118.152 117.049 1.103 RESID 66 (N): HA 4.462 4.462 4.503 -0.041 RESID 66 (N): C 178.595 178.595 177.464 1.131 RESID 66 (N): CA 56.670 56.670 56.421 0.249 RESID 66 (N): CB 39.540 39.540 38.660 0.881 RESID 66 (N): H 8.283 8.283 7.671 0.612 RESID 67 (I): N 121.247 121.247 121.007 0.240 RESID 67 (I): HA 3.124 3.124 3.459 -0.335 RESID 67 (I): C 177.612 177.612 177.578 0.034 RESID 67 (I): CA 66.410 66.410 63.487 2.923 RESID 67 (I): CB 37.970 37.970 36.626 1.344 RESID 67 (I): H 8.275 8.275 8.507 -0.232 RESID 68 (K): N 118.049 118.049 119.267 -1.218 RESID 68 (K): HA 3.656 3.656 3.949 -0.293 RESID 68 (K): C 177.620 177.620 179.161 -1.541 RESID 68 (K): CA 61.490 61.490 59.902 1.588 RESID 68 (K): CB 32.330 32.330 32.106 0.224 RESID 68 (K): H 8.213 8.213 7.955 0.258 RESID 69 (H): N 116.537 116.537 118.814 -2.277 RESID 69 (H): HA 4.323 4.323 4.537 -0.214 RESID 69 (H): C 176.751 176.751 177.730 -0.979 RESID 69 (H): CA 59.570 59.570 59.175 0.395 RESID 69 (H): CB 29.700 29.700 29.866 -0.166 RESID 69 (H): H 7.647 7.647 7.769 -0.122 RESID 70 (R): N 116.723 116.723 119.293 -2.570 RESID 70 (R): HA 4.064 4.064 4.048 0.016 RESID 70 (R): C 179.701 179.701 179.025 0.676 RESID 70 (R): CA 58.210 58.210 58.936 -0.726 RESID 70 (R): CB 29.360 29.360 29.771 -0.411 RESID 70 (R): H 7.866 7.866 7.927 -0.061 RESID 71 (L): N 119.613 119.613 118.645 0.968 RESID 71 (L): HA 4.199 4.199 4.229 -0.030 RESID 71 (L): C 178.226 178.226 178.992 -0.766 RESID 71 (L): CA 58.170 58.170 57.933 0.237 RESID 71 (L): CB 41.910 41.910 41.314 0.596 RESID 71 (L): H 8.388 8.388 8.113 0.275 RESID 72 (A): N 121.292 121.292 122.471 -1.179 RESID 72 (A): HA 3.918 3.918 4.119 -0.201 RESID 72 (A): C 179.113 179.113 179.759 -0.646 RESID 72 (A): CA 55.500 55.500 55.125 0.375 RESID 72 (A): CB 18.900 18.900 18.506 0.393 RESID 72 (A): H 8.411 8.411 8.162 0.249 RESID 73 (L): N 117.024 117.024 118.523 -1.499 RESID 73 (L): HA 3.918 3.918 4.094 -0.176 RESID 73 (L): C 179.710 179.710 179.418 0.292 RESID 73 (L): CA 57.870 57.870 57.331 0.539 RESID 73 (L): CB 42.720 42.720 41.765 0.955 RESID 73 (L): H 8.106 8.106 7.774 0.332 RESID 74 (W): N 121.106 121.106 122.049 -0.943 RESID 74 (W): HA 4.360 4.360 4.289 0.071 RESID 74 (W): C 177.989 177.989 178.345 -0.356 RESID 74 (W): CA 60.570 60.570 61.444 -0.874 RESID 74 (W): CB 27.690 27.690 29.295 -1.605 RESID 74 (W): H 7.947 7.947 8.091 -0.144 RESID 75 (I): N 117.678 117.678 118.845 -1.167 RESID 75 (I): HA 3.415 3.415 3.117 0.298 RESID 75 (I): C 176.839 176.839 177.466 -0.627 RESID 75 (I): CA 59.300 59.300 62.430 -3.130 RESID 75 (I): CB 37.250 37.250 37.701 -0.451 RESID 75 (I): H 7.945 7.945 8.052 -0.107 RESID 76 (H): N 122.324 122.324 119.699 2.625 RESID 76 (H): HA 3.737 3.737 4.272 -0.535 RESID 76 (H): C 178.042 178.042 176.169 1.873 RESID 76 (H): CA 61.490 61.490 58.861 2.628 RESID 76 (H): CB 31.860 31.860 30.234 1.626 RESID 76 (H): H 8.422 8.422 8.214 0.208 RESID 77 (A): N 118.024 118.024 121.130 -3.106 RESID 77 (A): HA 3.961 3.961 4.035 -0.074 RESID 77 (A): C 177.893 177.893 178.381 -0.488 RESID 77 (A): CA 53.810 53.810 54.113 -0.303 RESID 77 (A): CB 18.620 18.620 18.649 -0.029 RESID 77 (A): H 7.552 7.552 7.450 0.102 RESID 78 (A): N 118.242 118.242 120.693 -2.451 RESID 78 (A): HA 4.107 4.107 3.980 0.127 RESID 78 (A): C 178.165 178.165 178.108 0.057 RESID 78 (A): CA 51.990 51.990 52.815 -0.825 RESID 78 (A): CB 19.180 19.180 18.421 0.759 RESID 78 (A): H 7.040 7.040 7.278 -0.238 RESID 79 (L): N 119.780 119.780 120.529 -0.749 RESID 79 (L): HA 4.254 4.254 4.321 -0.067 RESID 79 (L): CA 53.130 53.130 53.031 0.099 RESID 79 (L): CB 41.410 41.410 41.690 -0.280 RESID 79 (L): H 7.160 7.160 7.438 -0.278 RESID 80 (P): HA 4.413 4.413 4.214 0.199 RESID 80 (P): C 176.769 176.769 176.986 -0.217 RESID 80 (P): CA 62.450 62.450 64.481 -2.031 RESID 80 (P): CB 32.310 32.310 31.750 0.560 RESID 81 (D): N 119.094 119.094 115.796 3.298 RESID 81 (D): HA 4.162 4.162 4.538 -0.376 RESID 81 (D): CA 56.610 56.610 54.908 1.702 RESID 81 (D): CB 40.460 40.460 40.881 -0.421 RESID 81 (D): H 8.403 8.403 8.517 -0.114 RESID 83 (D): HA 4.584 4.584 4.672 -0.088 RESID 83 (D): CA 53.400 53.400 52.952 0.448 RESID 83 (D): CB 38.730 38.730 41.531 -2.801 RESID 84 (P): HA 4.365 4.365 4.532 -0.167 RESID 84 (P): C 177.462 177.462 176.306 1.156 RESID 84 (P): CA 64.600 64.600 62.449 2.151 RESID 84 (P): CB 32.600 32.600 31.972 0.628 RESID 85 (L): N 118.299 118.299 117.555 0.744 RESID 85 (L): HA 4.320 4.320 3.924 0.396 RESID 85 (L): C 176.655 176.655 176.178 0.477 RESID 85 (L): CA 54.450 54.450 55.332 -0.882 RESID 85 (L): CB 41.730 41.730 39.600 2.130 RESID 85 (L): H 9.312 9.312 7.733 1.579 N HA C CA CB H RESID 4 (T): ----- -0.013 ----- 0.190 1.250 ----- RESID 5 (A): ----- 0.084 0.664 0.015 1.008 ----- RESID 6 (K): 5.105 0.209 ----- -0.501 2.412 -0.228 RESID 7 (L): 5.042 0.414 ----- -0.439 1.035 0.812 RESID 9 (N): ----- 0.255 -0.021 0.606 0.025 ----- RESID 10 (E): -1.148 -0.207 -0.386 1.974 0.278 -0.891 RESID 11 (E): -0.900 -0.081 0.654 0.711 -0.126 0.003 RESID 12 (K): 0.686 -0.074 0.962 0.212 0.956 -0.158 RESID 13 (L): 1.690 -0.081 -0.338 0.335 -0.005 0.328 RESID 14 (V): -0.194 -0.134 -0.600 0.555 -0.078 0.333 RESID 15 (K): -1.872 -0.054 0.324 0.551 0.461 -0.289 RESID 16 (K): 0.854 -0.162 -0.516 0.069 -0.487 -0.137 RESID 17 (A): -0.172 -0.327 0.849 0.587 0.759 0.963 RESID 18 (L): -2.554 0.137 1.615 0.217 -0.314 0.435 RESID 19 (E): 2.082 0.116 -0.027 -0.179 0.002 0.001 RESID 20 (I): 1.756 -0.157 0.356 0.011 0.201 0.296 RESID 21 (G): 2.270 ----- -1.102 0.022 ----- 1.067 RESID 22 (G): -3.501 ----- 0.624 0.426 ----- 0.038 RESID 23 (K): 1.559 -0.046 0.124 1.150 0.311 -0.347 RESID 24 (M): 0.320 -0.141 0.194 0.135 1.214 0.136 RESID 25 (A): -0.212 -0.106 0.706 0.635 -0.158 0.147 RESID 26 (K): 0.392 -0.038 1.408 -0.283 -0.335 0.040 RESID 27 (M): 1.941 -0.038 -0.740 0.361 -0.401 0.187 RESID 28 (Q): -0.035 0.069 -1.534 -0.691 -0.569 -0.580 RESID 29 (G): 0.420 ----- 1.279 0.766 ----- -0.003 RESID 30 (F): 1.327 -0.198 ----- 0.313 -3.330 0.349 RESID 31 (D): ----- -0.223 -0.037 -1.100 -0.104 ----- RESID 32 (L): -2.116 -0.013 ----- -0.714 -1.059 -0.305 RESID 34 (Q): ----- -0.028 -2.052 -2.382 1.733 ----- RESID 35 (S): -5.101 -0.051 ----- -4.972 2.441 -0.819 RESID 36 (P): ----- 0.591 ----- -1.442 3.147 ----- RESID 38 (P): ----- -0.138 1.711 1.203 0.350 ----- RESID 39 (V): 2.443 -0.260 -0.146 0.055 1.367 -1.639 RESID 40 (R): 2.634 -0.155 -0.608 0.164 0.700 0.020 RESID 41 (V): -2.149 -0.268 -0.656 -0.223 1.183 0.828 RESID 42 (K): -1.734 -0.250 -1.496 1.514 -0.340 -0.049 RESID 43 (A): -3.269 0.003 0.854 -0.063 1.128 0.381 RESID 44 (V): -0.122 -0.120 -0.529 0.373 -0.409 -0.025 RESID 45 (Y): -1.229 -0.166 -2.003 0.051 0.558 0.045 RESID 46 (L): 0.530 -0.068 1.138 0.147 -0.045 0.728 RESID 47 (F): 0.371 0.100 -0.898 -0.607 -0.257 -0.048 RESID 48 (L): 1.718 0.012 1.097 -0.097 0.100 -0.010 RESID 49 (V): 1.819 -0.049 2.790 -0.394 0.232 0.201 RESID 50 (D): 5.415 -0.107 0.731 0.461 -0.498 -0.000 RESID 51 (A): 0.812 -0.035 -0.335 -0.229 -0.658 0.451 RESID 52 (K): -1.408 0.064 -0.488 -0.246 -0.848 0.470 RESID 53 (Q): -0.763 -0.215 -0.784 -0.967 0.298 0.106 RESID 54 (I): 0.682 -0.351 -0.535 -0.248 0.994 -0.652 RESID 55 (A): 4.902 -0.282 ----- 0.150 -1.119 -0.077 RESID 56 (P): ----- -0.149 1.645 -0.071 -0.796 ----- RESID 57 (L): 2.552 -0.453 ----- 0.469 0.250 -0.376 RESID 58 (P): ----- -0.093 0.483 0.121 -0.485 ----- RESID 59 (D): 1.618 -0.134 ----- 0.222 -0.367 -0.077 RESID 60 (S): ----- -0.122 0.007 -1.633 -0.276 ----- RESID 61 (K): 1.735 0.048 -0.983 -0.077 0.850 0.357 RESID 62 (L): -2.722 -0.165 -0.308 -0.203 0.077 -0.196 RESID 63 (D): -1.851 -0.255 ----- -0.678 -1.490 0.140 RESID 64 (G): ----- ----- -0.192 0.574 ----- ----- RESID 65 (A): -0.487 0.040 1.619 0.876 -0.597 0.308 RESID 66 (N): 1.103 -0.041 1.131 0.249 0.881 0.612 RESID 67 (I): 0.240 -0.335 0.034 2.923 1.344 -0.232 RESID 68 (K): -1.218 -0.293 -1.541 1.588 0.224 0.258 RESID 69 (H): -2.277 -0.214 -0.979 0.395 -0.166 -0.122 RESID 70 (R): -2.570 0.016 0.676 -0.726 -0.411 -0.061 RESID 71 (L): 0.968 -0.030 -0.766 0.237 0.596 0.275 RESID 72 (A): -1.179 -0.201 -0.646 0.375 0.393 0.249 RESID 73 (L): -1.499 -0.176 0.292 0.539 0.955 0.332 RESID 74 (W): -0.943 0.071 -0.356 -0.874 -1.605 -0.144 RESID 75 (I): -1.167 0.298 -0.627 -3.130 -0.451 -0.107 RESID 76 (H): 2.625 -0.535 1.873 2.628 1.626 0.208 RESID 77 (A): -3.106 -0.074 -0.488 -0.303 -0.029 0.102 RESID 78 (A): -2.451 0.127 0.057 -0.825 0.759 -0.238 RESID 79 (L): -0.749 -0.067 ----- 0.099 -0.280 -0.278 RESID 80 (P): ----- 0.199 -0.217 -2.031 0.560 ----- RESID 81 (D): 3.298 -0.376 ----- 1.702 -0.421 -0.114 RESID 83 (D): ----- -0.088 ----- 0.448 -2.801 ----- RESID 84 (P): ----- -0.167 1.156 2.151 0.628 ----- RESID 85 (L): 0.744 0.396 0.477 -0.882 2.130 1.579 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 64 Average Difference: -0.171 +/- 2.201 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 83 Average Difference: 0.053 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 64 Average Difference: -0.072 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 79 Average Difference: -0.031 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 75 Average Difference: -0.203 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 64 Average Difference: -0.072 +/- 0.474 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.518 -0.211 RESID 3 (K): CA 56.870 56.870 56.131 0.739 RESID 3 (K): CB 32.870 32.870 32.789 0.081 RESID 4 (T): HA 4.217 4.217 4.172 0.045 RESID 4 (T): CA 61.800 61.800 63.392 -1.592 RESID 4 (T): CB 70.020 70.020 69.153 0.867 RESID 5 (A): HA 4.205 4.205 4.296 -0.091 RESID 5 (A): C 177.085 177.085 177.635 -0.550 RESID 5 (A): CA 52.940 52.940 52.171 0.769 RESID 5 (A): CB 19.350 19.350 19.571 -0.221 RESID 6 (K): N 120.316 120.316 123.668 -3.352 RESID 6 (K): HA 4.243 4.243 4.205 0.038 RESID 6 (K): CA 56.140 56.140 56.315 -0.175 RESID 6 (K): CB 33.290 33.290 33.303 -0.013 RESID 6 (K): H 8.035 8.035 8.434 -0.399 RESID 7 (L): N 124.900 124.900 124.055 0.845 RESID 7 (L): HA 4.253 4.253 4.467 -0.214 RESID 7 (L): CA 54.870 54.870 54.885 -0.015 RESID 7 (L): CB 42.380 42.380 42.447 -0.067 RESID 7 (L): H 8.782 8.782 8.452 0.330 RESID 9 (N): HA 4.706 4.706 4.772 -0.066 RESID 9 (N): C 175.856 175.856 175.919 -0.063 RESID 9 (N): CA 53.800 53.800 52.189 1.611 RESID 9 (N): CB 38.010 38.010 37.792 0.218 RESID 10 (E): N 119.396 119.396 126.168 -6.772 RESID 10 (E): HA 3.655 3.655 3.880 -0.225 RESID 10 (E): C 177.454 177.454 177.911 -0.457 RESID 10 (E): CA 61.660 61.660 59.538 2.122 RESID 10 (E): CB 29.900 29.900 29.894 0.006 RESID 10 (E): H 7.922 7.922 8.241 -0.319 RESID 11 (E): N 117.048 117.048 118.602 -1.554 RESID 11 (E): HA 3.991 3.991 4.028 -0.037 RESID 11 (E): C 179.727 179.727 179.131 0.596 RESID 11 (E): CA 60.120 60.120 59.347 0.772 RESID 11 (E): CB 29.020 29.020 29.132 -0.112 RESID 11 (E): H 8.725 8.725 8.405 0.320 RESID 12 (K): N 118.908 118.908 118.549 0.359 RESID 12 (K): HA 4.014 4.014 4.099 -0.085 RESID 12 (K): C 179.947 179.947 179.289 0.658 RESID 12 (K): CA 59.570 59.570 59.134 0.436 RESID 12 (K): CB 32.960 32.960 32.249 0.711 RESID 12 (K): H 7.659 7.659 7.599 0.060 RESID 13 (L): N 121.257 121.257 119.734 1.523 RESID 13 (L): HA 4.019 4.019 4.098 -0.079 RESID 13 (L): C 178.691 178.691 178.786 -0.095 RESID 13 (L): CA 58.040 58.040 58.017 0.023 RESID 13 (L): CB 41.460 41.460 41.393 0.067 RESID 13 (L): H 8.094 8.094 7.548 0.546 RESID 14 (V): N 120.164 120.164 120.449 -0.285 RESID 14 (V): HA 3.388 3.388 3.639 -0.251 RESID 14 (V): C 177.550 177.550 178.468 -0.918 RESID 14 (V): CA 67.610 67.610 66.657 0.953 RESID 14 (V): CB 31.250 31.250 30.872 0.378 RESID 14 (V): H 8.730 8.730 8.291 0.439 RESID 15 (K): N 117.870 117.870 119.149 -1.279 RESID 15 (K): HA 3.882 3.882 4.001 -0.119 RESID 15 (K): C 179.385 179.385 179.152 0.233 RESID 15 (K): CA 60.530 60.530 60.033 0.497 RESID 15 (K): CB 32.570 32.570 32.050 0.520 RESID 15 (K): H 7.573 7.573 8.259 -0.686 RESID 16 (K): N 119.844 119.844 119.968 -0.124 RESID 16 (K): HA 4.219 4.219 4.148 0.071 RESID 16 (K): C 178.033 178.033 178.410 -0.377 RESID 16 (K): CA 58.240 58.240 58.500 -0.260 RESID 16 (K): CB 31.580 31.580 32.094 -0.514 RESID 16 (K): H 7.686 7.686 7.917 -0.231 RESID 17 (A): N 122.170 122.170 121.990 0.180 RESID 17 (A): HA 4.217 4.217 4.547 -0.330 RESID 17 (A): C 180.658 180.658 179.875 0.783 RESID 17 (A): CA 55.640 55.640 55.037 0.603 RESID 17 (A): CB 19.320 19.320 18.583 0.737 RESID 17 (A): H 8.899 8.899 7.964 0.935 RESID 18 (L): N 116.351 116.351 118.839 -2.488 RESID 18 (L): HA 4.084 4.084 3.950 0.134 RESID 18 (L): C 180.429 180.429 178.735 1.694 RESID 18 (L): CA 57.930 57.930 57.598 0.332 RESID 18 (L): CB 41.210 41.210 41.537 -0.327 RESID 18 (L): H 8.572 8.572 8.149 0.423 RESID 19 (E): N 121.497 121.497 118.992 2.505 RESID 19 (E): HA 4.068 4.068 4.084 -0.016 RESID 19 (E): C 179.411 179.411 179.635 -0.224 RESID 19 (E): CA 59.500 59.500 59.276 0.224 RESID 19 (E): CB 29.740 29.740 29.416 0.324 RESID 19 (E): H 7.889 7.889 7.794 0.095 RESID 20 (I): N 120.536 120.536 118.706 1.830 RESID 20 (I): HA 3.859 3.859 4.031 -0.172 RESID 20 (I): C 179.227 179.227 178.822 0.405 RESID 20 (I): CA 63.780 63.780 63.727 0.053 RESID 20 (I): CB 37.140 37.140 36.852 0.288 RESID 20 (I): H 8.805 8.805 8.624 0.181 RESID 21 (G): N 109.481 109.481 107.158 2.323 RESID 21 (G): C 175.075 175.075 176.196 -1.121 RESID 21 (G): CA 47.470 47.470 47.459 0.011 RESID 21 (G): H 9.513 9.513 8.402 1.111 RESID 22 (G): N 106.770 106.770 110.428 -3.658 RESID 22 (G): C 176.462 176.462 175.784 0.678 RESID 22 (G): CA 47.070 47.070 46.717 0.353 RESID 22 (G): H 7.967 7.967 7.890 0.077 RESID 23 (K): N 123.825 123.825 122.074 1.751 RESID 23 (K): HA 4.082 4.082 4.091 -0.009 RESID 23 (K): C 178.928 178.928 178.905 0.023 RESID 23 (K): CA 59.680 59.680 58.619 1.061 RESID 23 (K): CB 32.070 32.070 31.842 0.228 RESID 23 (K): H 7.718 7.718 8.003 -0.285 RESID 24 (M): N 120.113 120.113 119.746 0.367 RESID 24 (M): HA 4.030 4.030 4.167 -0.137 RESID 24 (M): C 178.340 178.340 178.120 0.220 RESID 24 (M): CA 59.510 59.510 59.288 0.222 RESID 24 (M): CB 33.840 33.840 32.618 1.222 RESID 24 (M): H 8.337 8.337 8.263 0.074 RESID 25 (A): N 120.985 120.985 121.264 -0.279 RESID 25 (A): HA 3.186 3.186 3.307 -0.121 RESID 25 (A): C 179.885 179.885 179.199 0.686 RESID 25 (A): CA 55.440 55.440 54.813 0.627 RESID 25 (A): CB 16.990 16.990 17.144 -0.154 RESID 25 (A): H 7.698 7.698 7.467 0.231 RESID 26 (K): N 119.895 119.895 119.554 0.341 RESID 26 (K): HA 4.148 4.148 4.164 -0.016 RESID 26 (K): C 181.263 181.263 179.780 1.483 RESID 26 (K): CA 58.890 58.890 59.146 -0.256 RESID 26 (K): CB 32.060 32.060 32.378 -0.318 RESID 26 (K): H 7.826 7.826 7.687 0.139 RESID 27 (M): N 119.293 119.293 117.534 1.759 RESID 27 (M): HA 4.203 4.203 4.203 -0.000 RESID 27 (M): C 177.708 177.708 178.442 -0.734 RESID 27 (M): CA 58.470 58.470 58.169 0.301 RESID 27 (M): CB 32.330 32.330 32.626 -0.296 RESID 27 (M): H 8.154 8.154 7.901 0.253 RESID 28 (Q): N 116.076 116.076 116.263 -0.187 RESID 28 (Q): HA 4.390 4.390 4.287 0.103 RESID 28 (Q): C 175.364 175.364 177.090 -1.726 RESID 28 (Q): CA 55.610 55.610 56.877 -1.267 RESID 28 (Q): CB 29.260 29.260 29.898 -0.638 RESID 28 (Q): H 7.419 7.419 8.103 -0.684 RESID 29 (G): N 106.674 106.674 105.217 1.457 RESID 29 (G): C 174.021 174.021 172.758 1.263 RESID 29 (G): CA 45.490 45.490 44.665 0.825 RESID 29 (G): H 7.737 7.737 7.789 -0.052 RESID 30 (F): N 120.626 120.626 119.051 1.575 RESID 30 (F): HA 4.555 4.555 4.795 -0.240 RESID 30 (F): CA 57.080 57.080 56.599 0.481 RESID 30 (F): CB 39.900 39.900 42.617 -2.717 RESID 30 (F): H 8.084 8.084 7.729 0.355 RESID 31 (D): HA 4.640 4.640 4.863 -0.223 RESID 31 (D): C 174.873 174.873 175.036 -0.163 RESID 31 (D): CA 53.150 53.150 54.113 -0.963 RESID 31 (D): CB 41.020 41.020 41.164 -0.144 RESID 32 (L): N 123.295 123.295 126.293 -2.998 RESID 32 (L): HA 4.532 4.532 4.504 0.028 RESID 32 (L): CA 52.330 52.330 53.158 -0.828 RESID 32 (L): CB 40.880 40.880 41.641 -0.761 RESID 32 (L): H 8.122 8.122 8.449 -0.327 RESID 34 (Q): HA 4.089 4.089 4.101 -0.012 RESID 34 (Q): C 175.224 175.224 176.141 -0.917 RESID 34 (Q): CA 55.610 55.610 56.288 -0.678 RESID 34 (Q): CB 30.150 30.150 28.778 1.372 RESID 35 (S): N 111.628 111.628 117.195 -5.567 RESID 35 (S): HA 4.291 4.291 4.288 0.003 RESID 35 (S): CA 56.170 56.170 58.278 -2.108 RESID 35 (S): CB 63.830 63.830 62.566 1.264 RESID 35 (S): H 7.546 7.546 7.948 -0.402 RESID 36 (P): HA 4.937 4.937 4.073 0.864 RESID 36 (P): CA 62.600 62.600 65.781 -3.180 RESID 36 (P): CB 35.120 35.120 31.918 3.202 RESID 38 (P): HA 4.243 4.243 4.254 -0.011 RESID 38 (P): C 179.736 179.736 178.648 1.088 RESID 38 (P): CA 66.740 66.740 66.351 0.389 RESID 38 (P): CB 31.440 31.440 31.100 0.340 RESID 39 (V): N 117.011 117.011 112.358 4.653 RESID 39 (V): HA 3.641 3.641 3.870 -0.229 RESID 39 (V): C 177.498 177.498 177.693 -0.195 RESID 39 (V): CA 65.150 65.150 65.533 -0.383 RESID 39 (V): CB 32.160 32.160 31.332 0.828 RESID 39 (V): H 6.494 6.494 8.203 -1.709 RESID 40 (R): N 122.921 122.921 120.841 2.080 RESID 40 (R): HA 3.872 3.872 4.110 -0.238 RESID 40 (R): C 178.059 178.059 178.932 -0.873 RESID 40 (R): CA 59.570 59.570 59.101 0.469 RESID 40 (R): CB 30.520 30.520 30.079 0.441 RESID 40 (R): H 7.654 7.654 7.521 0.133 RESID 41 (V): N 117.659 117.659 120.593 -2.934 RESID 41 (V): HA 3.431 3.431 3.624 -0.193 RESID 41 (V): C 177.076 177.076 177.784 -0.708 RESID 41 (V): CA 66.240 66.240 67.435 -1.195 RESID 41 (V): CB 32.260 32.260 31.460 0.800 RESID 41 (V): H 8.429 8.429 8.186 0.243 RESID 42 (K): N 117.870 117.870 119.280 -1.410 RESID 42 (K): HA 3.880 3.880 4.085 -0.205 RESID 42 (K): C 177.181 177.181 178.625 -1.444 RESID 42 (K): CA 60.110 60.110 58.753 1.357 RESID 42 (K): CB 31.860 31.860 32.138 -0.278 RESID 42 (K): H 7.442 7.442 7.763 -0.321 RESID 43 (A): N 119.434 119.434 122.777 -3.343 RESID 43 (A): HA 4.117 4.117 4.110 0.007 RESID 43 (A): C 180.745 180.745 179.997 0.748 RESID 43 (A): CA 55.110 55.110 55.247 -0.137 RESID 43 (A): CB 19.260 19.260 18.112 1.148 RESID 43 (A): H 8.244 8.244 7.841 0.403 RESID 44 (V): N 118.947 118.947 118.663 0.284 RESID 44 (V): HA 3.450 3.450 3.732 -0.282 RESID 44 (V): C 176.874 176.874 177.727 -0.853 RESID 44 (V): CA 67.180 67.180 66.301 0.879 RESID 44 (V): CB 31.320 31.320 30.848 0.472 RESID 44 (V): H 8.075 8.075 8.069 0.006 RESID 45 (Y): N 119.902 119.902 121.744 -1.842 RESID 45 (Y): HA 3.785 3.785 3.964 -0.179 RESID 45 (Y): C 175.250 175.250 177.452 -2.202 RESID 45 (Y): CA 61.790 61.790 62.042 -0.252 RESID 45 (Y): CB 38.770 38.770 38.154 0.616 RESID 45 (Y): H 7.826 7.826 7.863 -0.037 RESID 46 (L): N 118.684 118.684 118.244 0.440 RESID 46 (L): HA 3.413 3.413 3.529 -0.116 RESID 46 (L): C 179.938 179.938 178.880 1.058 RESID 46 (L): CA 57.750 57.750 57.608 0.142 RESID 46 (L): CB 41.470 41.470 41.531 -0.061 RESID 46 (L): H 8.688 8.688 7.931 0.757 RESID 47 (F): N 120.305 120.305 119.948 0.357 RESID 47 (F): HA 3.939 3.939 3.866 0.072 RESID 47 (F): C 176.242 176.242 177.031 -0.789 RESID 47 (F): CA 60.560 60.560 61.065 -0.505 RESID 47 (F): CB 38.440 38.440 38.738 -0.298 RESID 47 (F): H 7.775 7.775 7.779 -0.004 RESID 48 (L): N 119.959 119.959 118.567 1.392 RESID 48 (L): HA 3.183 3.183 3.109 0.074 RESID 48 (L): C 179.639 179.639 178.604 1.035 RESID 48 (L): CA 57.160 57.160 57.369 -0.209 RESID 48 (L): CB 41.200 41.200 41.164 0.036 RESID 48 (L): H 7.987 7.987 7.903 0.084 RESID 49 (V): N 121.927 121.927 118.905 3.022 RESID 49 (V): HA 3.696 3.696 3.691 0.005 RESID 49 (V): C 181.018 181.018 178.298 2.720 RESID 49 (V): CA 65.440 65.440 66.016 -0.576 RESID 49 (V): CB 31.500 31.500 31.212 0.288 RESID 49 (V): H 7.922 7.922 7.778 0.144 RESID 50 (D): N 124.825 124.825 119.830 4.995 RESID 50 (D): HA 4.190 4.190 4.238 -0.048 RESID 50 (D): C 177.577 177.577 176.821 0.756 RESID 50 (D): CA 57.440 57.440 57.054 0.386 RESID 50 (D): CB 40.250 40.250 41.151 -0.901 RESID 50 (D): H 7.788 7.788 7.708 0.080 RESID 51 (A): N 119.113 119.113 118.893 0.220 RESID 51 (A): HA 4.053 4.053 4.117 -0.064 RESID 51 (A): C 176.400 176.400 176.605 -0.205 RESID 51 (A): CA 51.660 51.660 51.996 -0.336 RESID 51 (A): CB 17.930 17.930 18.886 -0.956 RESID 51 (A): H 7.858 7.858 7.440 0.418 RESID 52 (K): N 113.679 113.679 114.693 -1.014 RESID 52 (K): HA 3.946 3.946 3.949 -0.003 RESID 52 (K): C 176.225 176.225 177.045 -0.820 RESID 52 (K): CA 56.980 56.980 57.259 -0.279 RESID 52 (K): CB 28.130 28.130 28.993 -0.863 RESID 52 (K): H 7.770 7.770 7.259 0.511 RESID 53 (Q): N 114.999 114.999 115.511 -0.512 RESID 53 (Q): HA 4.097 4.097 4.195 -0.098 RESID 53 (Q): C 175.400 175.400 175.976 -0.576 RESID 53 (Q): CA 56.290 56.290 57.631 -1.341 RESID 53 (Q): CB 30.110 30.110 29.444 0.666 RESID 53 (Q): H 8.171 8.171 8.003 0.168 RESID 54 (I): N 111.878 111.878 110.235 1.643 RESID 54 (I): HA 4.236 4.236 4.568 -0.332 RESID 54 (I): C 173.609 173.609 174.050 -0.441 RESID 54 (I): CA 58.820 58.820 58.920 -0.100 RESID 54 (I): CB 42.140 42.140 41.151 0.989 RESID 54 (I): H 6.595 6.595 7.209 -0.614 RESID 55 (A): N 127.849 127.849 122.740 5.109 RESID 55 (A): HA 4.454 4.454 4.695 -0.241 RESID 55 (A): CA 49.690 49.690 49.766 -0.076 RESID 55 (A): CB 17.520 17.520 18.493 -0.973 RESID 55 (A): H 8.311 8.311 8.356 -0.045 RESID 56 (P): HA 4.403 4.403 4.456 -0.053 RESID 56 (P): C 178.244 178.244 176.565 1.679 RESID 56 (P): CA 62.480 62.480 62.610 -0.130 RESID 56 (P): CB 31.720 31.720 32.513 -0.793 RESID 57 (L): N 123.933 123.933 122.363 1.570 RESID 57 (L): HA 4.342 4.342 4.805 -0.463 RESID 57 (L): CA 53.100 53.100 52.454 0.646 RESID 57 (L): CB 41.890 41.890 42.015 -0.125 RESID 57 (L): H 8.136 8.136 8.531 -0.395 RESID 58 (P): HA 4.433 4.433 4.493 -0.060 RESID 58 (P): C 177.146 177.146 176.722 0.424 RESID 58 (P): CA 62.420 62.420 62.335 0.085 RESID 58 (P): CB 32.150 32.150 32.746 -0.596 RESID 59 (D): N 121.433 121.433 119.270 2.163 RESID 59 (D): HA 4.229 4.229 4.398 -0.169 RESID 59 (D): CA 57.250 57.250 56.307 0.943 RESID 59 (D): CB 40.110 40.110 40.414 -0.304 RESID 59 (D): H 8.536 8.536 8.552 -0.016 RESID 60 (S): HA 4.202 4.202 4.304 -0.102 RESID 60 (S): C 175.189 175.189 175.020 0.169 RESID 60 (S): CA 59.140 59.140 60.397 -1.256 RESID 60 (S): CB 62.680 62.680 63.210 -0.530 RESID 61 (K): N 121.599 121.599 119.380 2.219 RESID 61 (K): HA 4.512 4.512 4.435 0.077 RESID 61 (K): C 174.153 174.153 176.055 -1.902 RESID 61 (K): CA 54.570 54.570 54.698 -0.128 RESID 61 (K): CB 33.640 33.640 32.682 0.958 RESID 61 (K): H 7.872 7.872 7.700 0.172 RESID 62 (L): N 119.895 119.895 122.692 -2.797 RESID 62 (L): HA 4.195 4.195 4.303 -0.108 RESID 62 (L): C 175.233 175.233 175.402 -0.169 RESID 62 (L): CA 54.070 54.070 54.187 -0.117 RESID 62 (L): CB 40.470 40.470 40.048 0.422 RESID 62 (L): H 7.075 7.075 7.424 -0.349 RESID 63 (D): N 121.708 121.708 123.931 -2.223 RESID 63 (D): HA 4.581 4.581 4.846 -0.265 RESID 63 (D): CA 52.240 52.240 52.873 -0.633 RESID 63 (D): CB 42.730 42.730 44.224 -1.494 RESID 63 (D): H 7.908 7.908 7.902 0.006 RESID 64 (G): C 175.347 175.347 175.514 -0.167 RESID 64 (G): CA 48.060 48.060 47.374 0.686 RESID 65 (A): N 122.874 122.874 123.533 -0.659 RESID 65 (A): HA 4.053 4.053 4.063 -0.010 RESID 65 (A): C 180.939 180.939 179.065 1.874 RESID 65 (A): CA 55.500 55.500 54.490 1.010 RESID 65 (A): CB 18.220 18.220 18.916 -0.697 RESID 65 (A): H 8.153 8.153 7.926 0.227 RESID 66 (N): N 118.152 118.152 117.163 0.989 RESID 66 (N): HA 4.462 4.462 4.466 -0.004 RESID 66 (N): C 178.595 178.595 177.484 1.111 RESID 66 (N): CA 56.670 56.670 55.899 0.771 RESID 66 (N): CB 39.540 39.540 38.639 0.901 RESID 66 (N): H 8.283 8.283 7.578 0.705 RESID 67 (I): N 121.247 121.247 120.994 0.253 RESID 67 (I): HA 3.124 3.124 3.480 -0.356 RESID 67 (I): C 177.612 177.612 177.603 0.009 RESID 67 (I): CA 66.410 66.410 63.469 2.941 RESID 67 (I): CB 37.970 37.970 36.711 1.259 RESID 67 (I): H 8.275 8.275 8.468 -0.193 RESID 68 (K): N 118.049 118.049 118.735 -0.686 RESID 68 (K): HA 3.656 3.656 3.914 -0.258 RESID 68 (K): C 177.620 177.620 178.928 -1.308 RESID 68 (K): CA 61.490 61.490 59.969 1.521 RESID 68 (K): CB 32.330 32.330 32.125 0.205 RESID 68 (K): H 8.213 8.213 7.837 0.376 RESID 69 (H): N 116.537 116.537 118.972 -2.435 RESID 69 (H): HA 4.323 4.323 4.469 -0.146 RESID 69 (H): C 176.751 176.751 177.613 -0.862 RESID 69 (H): CA 59.570 59.570 59.392 0.178 RESID 69 (H): CB 29.700 29.700 30.308 -0.608 RESID 69 (H): H 7.647 7.647 7.963 -0.316 RESID 70 (R): N 116.723 116.723 119.457 -2.734 RESID 70 (R): HA 4.064 4.064 4.096 -0.032 RESID 70 (R): C 179.701 179.701 179.039 0.662 RESID 70 (R): CA 58.210 58.210 58.769 -0.559 RESID 70 (R): CB 29.360 29.360 29.808 -0.449 RESID 70 (R): H 7.866 7.866 7.970 -0.104 RESID 71 (L): N 119.613 119.613 119.122 0.491 RESID 71 (L): HA 4.199 4.199 4.249 -0.050 RESID 71 (L): C 178.226 178.226 178.896 -0.670 RESID 71 (L): CA 58.170 58.170 57.700 0.470 RESID 71 (L): CB 41.910 41.910 41.354 0.556 RESID 71 (L): H 8.388 8.388 8.141 0.247 RESID 72 (A): N 121.292 121.292 123.147 -1.855 RESID 72 (A): HA 3.918 3.918 4.088 -0.170 RESID 72 (A): C 179.113 179.113 179.695 -0.582 RESID 72 (A): CA 55.500 55.500 55.099 0.401 RESID 72 (A): CB 18.900 18.900 18.518 0.382 RESID 72 (A): H 8.411 8.411 8.141 0.270 RESID 73 (L): N 117.024 117.024 118.011 -0.987 RESID 73 (L): HA 3.918 3.918 4.194 -0.276 RESID 73 (L): C 179.710 179.710 179.224 0.486 RESID 73 (L): CA 57.870 57.870 58.211 -0.341 RESID 73 (L): CB 42.720 42.720 41.564 1.156 RESID 73 (L): H 8.106 8.106 7.831 0.275 RESID 74 (W): N 121.106 121.106 122.736 -1.630 RESID 74 (W): HA 4.360 4.360 4.266 0.094 RESID 74 (W): C 177.989 177.989 178.270 -0.281 RESID 74 (W): CA 60.570 60.570 61.538 -0.968 RESID 74 (W): CB 27.690 27.690 29.294 -1.604 RESID 74 (W): H 7.947 7.947 8.091 -0.144 RESID 75 (I): N 117.678 117.678 118.605 -0.927 RESID 75 (I): HA 3.415 3.415 3.037 0.378 RESID 75 (I): C 176.839 176.839 177.581 -0.742 RESID 75 (I): CA 59.300 59.300 62.451 -3.151 RESID 75 (I): CB 37.250 37.250 37.677 -0.427 RESID 75 (I): H 7.945 7.945 7.958 -0.013 RESID 76 (H): N 122.324 122.324 120.853 1.471 RESID 76 (H): HA 3.737 3.737 4.277 -0.540 RESID 76 (H): C 178.042 178.042 176.331 1.711 RESID 76 (H): CA 61.490 61.490 59.823 1.667 RESID 76 (H): CB 31.860 31.860 30.323 1.537 RESID 76 (H): H 8.422 8.422 8.082 0.340 RESID 77 (A): N 118.024 118.024 119.545 -1.521 RESID 77 (A): HA 3.961 3.961 4.185 -0.224 RESID 77 (A): C 177.893 177.893 177.912 -0.019 RESID 77 (A): CA 53.810 53.810 53.204 0.606 RESID 77 (A): CB 18.620 18.620 18.680 -0.060 RESID 77 (A): H 7.552 7.552 7.611 -0.059 RESID 78 (A): N 118.242 118.242 121.297 -3.055 RESID 78 (A): HA 4.107 4.107 4.028 0.079 RESID 78 (A): C 178.165 178.165 178.000 0.165 RESID 78 (A): CA 51.990 51.990 52.607 -0.617 RESID 78 (A): CB 19.180 19.180 18.774 0.406 RESID 78 (A): H 7.040 7.040 7.390 -0.350 RESID 79 (L): N 119.780 119.780 121.264 -1.484 RESID 79 (L): HA 4.254 4.254 4.270 -0.016 RESID 79 (L): CA 53.130 53.130 53.271 -0.141 RESID 79 (L): CB 41.410 41.410 41.688 -0.278 RESID 79 (L): H 7.160 7.160 7.520 -0.360 RESID 80 (P): HA 4.413 4.413 4.219 0.194 RESID 80 (P): C 176.769 176.769 177.502 -0.733 RESID 80 (P): CA 62.450 62.450 64.944 -2.494 RESID 80 (P): CB 32.310 32.310 31.924 0.387 RESID 81 (D): N 119.094 119.094 117.614 1.480 RESID 81 (D): HA 4.162 4.162 4.502 -0.340 RESID 81 (D): CA 56.610 56.610 53.667 2.943 RESID 81 (D): CB 40.460 40.460 41.209 -0.750 RESID 81 (D): H 8.403 8.403 8.308 0.095 RESID 83 (D): HA 4.584 4.584 4.547 0.037 RESID 83 (D): CA 53.400 53.400 54.403 -1.003 RESID 83 (D): CB 38.730 38.730 41.326 -2.596 RESID 84 (P): HA 4.365 4.365 4.600 -0.235 RESID 84 (P): C 177.462 177.462 176.418 1.044 RESID 84 (P): CA 64.600 64.600 63.158 1.442 RESID 84 (P): CB 32.600 32.600 32.523 0.077 RESID 85 (L): N 118.299 118.299 116.593 1.706 RESID 85 (L): HA 4.320 4.320 3.910 0.410 RESID 85 (L): C 176.655 176.655 176.075 0.580 RESID 85 (L): CA 54.450 54.450 55.351 -0.901 RESID 85 (L): CB 41.730 41.730 40.284 1.446 RESID 85 (L): H 9.312 9.312 8.183 1.129 N HA C CA CB H RESID 4 (T): ----- 0.045 ----- -1.592 0.867 ----- RESID 5 (A): ----- -0.091 -0.550 0.769 -0.221 ----- RESID 6 (K): -3.352 0.038 ----- -0.175 -0.013 -0.399 RESID 7 (L): 0.845 -0.214 ----- -0.015 -0.067 0.330 RESID 9 (N): ----- -0.066 -0.063 1.611 0.218 ----- RESID 10 (E): -6.772 -0.225 -0.457 2.122 0.006 -0.319 RESID 11 (E): -1.554 -0.037 0.596 0.772 -0.112 0.320 RESID 12 (K): 0.359 -0.085 0.658 0.436 0.711 0.060 RESID 13 (L): 1.523 -0.079 -0.095 0.023 0.067 0.546 RESID 14 (V): -0.285 -0.251 -0.918 0.953 0.378 0.439 RESID 15 (K): -1.279 -0.119 0.233 0.497 0.520 -0.686 RESID 16 (K): -0.124 0.071 -0.377 -0.260 -0.514 -0.231 RESID 17 (A): 0.180 -0.330 0.783 0.603 0.737 0.935 RESID 18 (L): -2.488 0.134 1.694 0.332 -0.327 0.423 RESID 19 (E): 2.505 -0.016 -0.224 0.224 0.324 0.095 RESID 20 (I): 1.830 -0.172 0.405 0.053 0.288 0.181 RESID 21 (G): 2.323 ----- -1.121 0.011 ----- 1.111 RESID 22 (G): -3.658 ----- 0.678 0.353 ----- 0.077 RESID 23 (K): 1.751 -0.009 0.023 1.061 0.228 -0.285 RESID 24 (M): 0.367 -0.137 0.220 0.222 1.222 0.074 RESID 25 (A): -0.279 -0.121 0.686 0.627 -0.154 0.231 RESID 26 (K): 0.341 -0.016 1.483 -0.256 -0.318 0.139 RESID 27 (M): 1.759 -0.000 -0.734 0.301 -0.296 0.253 RESID 28 (Q): -0.187 0.103 -1.726 -1.267 -0.638 -0.684 RESID 29 (G): 1.457 ----- 1.263 0.825 ----- -0.052 RESID 30 (F): 1.575 -0.240 ----- 0.481 -2.717 0.355 RESID 31 (D): ----- -0.223 -0.163 -0.963 -0.144 ----- RESID 32 (L): -2.998 0.028 ----- -0.828 -0.761 -0.327 RESID 34 (Q): ----- -0.012 -0.917 -0.678 1.372 ----- RESID 35 (S): -5.567 0.003 ----- -2.108 1.264 -0.402 RESID 36 (P): ----- 0.864 ----- -3.180 3.202 ----- RESID 38 (P): ----- -0.011 1.088 0.389 0.340 ----- RESID 39 (V): 4.653 -0.229 -0.195 -0.383 0.828 -1.709 RESID 40 (R): 2.080 -0.238 -0.873 0.469 0.441 0.133 RESID 41 (V): -2.934 -0.193 -0.708 -1.195 0.800 0.243 RESID 42 (K): -1.410 -0.205 -1.444 1.357 -0.278 -0.321 RESID 43 (A): -3.343 0.007 0.748 -0.137 1.148 0.403 RESID 44 (V): 0.284 -0.282 -0.853 0.879 0.472 0.006 RESID 45 (Y): -1.842 -0.179 -2.202 -0.252 0.616 -0.037 RESID 46 (L): 0.440 -0.116 1.058 0.142 -0.061 0.757 RESID 47 (F): 0.357 0.072 -0.789 -0.505 -0.298 -0.004 RESID 48 (L): 1.392 0.074 1.035 -0.209 0.036 0.084 RESID 49 (V): 3.022 0.005 2.720 -0.576 0.288 0.144 RESID 50 (D): 4.995 -0.048 0.756 0.386 -0.901 0.080 RESID 51 (A): 0.220 -0.064 -0.205 -0.336 -0.956 0.418 RESID 52 (K): -1.014 -0.003 -0.820 -0.279 -0.863 0.511 RESID 53 (Q): -0.512 -0.098 -0.576 -1.341 0.666 0.168 RESID 54 (I): 1.643 -0.332 -0.441 -0.100 0.989 -0.614 RESID 55 (A): 5.109 -0.241 ----- -0.076 -0.973 -0.045 RESID 56 (P): ----- -0.053 1.679 -0.130 -0.793 ----- RESID 57 (L): 1.570 -0.463 ----- 0.646 -0.125 -0.395 RESID 58 (P): ----- -0.060 0.424 0.085 -0.596 ----- RESID 59 (D): 2.163 -0.169 ----- 0.943 -0.304 -0.016 RESID 60 (S): ----- -0.102 0.169 -1.256 -0.530 ----- RESID 61 (K): 2.219 0.077 -1.902 -0.128 0.958 0.172 RESID 62 (L): -2.797 -0.108 -0.169 -0.117 0.422 -0.349 RESID 63 (D): -2.223 -0.265 ----- -0.633 -1.494 0.006 RESID 64 (G): ----- ----- -0.167 0.686 ----- ----- RESID 65 (A): -0.659 -0.010 1.874 1.010 -0.697 0.227 RESID 66 (N): 0.989 -0.004 1.111 0.771 0.901 0.705 RESID 67 (I): 0.253 -0.356 0.009 2.941 1.259 -0.193 RESID 68 (K): -0.686 -0.258 -1.308 1.521 0.205 0.376 RESID 69 (H): -2.435 -0.146 -0.862 0.178 -0.608 -0.316 RESID 70 (R): -2.734 -0.032 0.662 -0.559 -0.449 -0.104 RESID 71 (L): 0.491 -0.050 -0.670 0.470 0.556 0.247 RESID 72 (A): -1.855 -0.170 -0.582 0.401 0.382 0.270 RESID 73 (L): -0.987 -0.276 0.486 -0.341 1.156 0.275 RESID 74 (W): -1.630 0.094 -0.281 -0.968 -1.604 -0.144 RESID 75 (I): -0.927 0.378 -0.742 -3.151 -0.427 -0.013 RESID 76 (H): 1.471 -0.540 1.711 1.667 1.537 0.340 RESID 77 (A): -1.521 -0.224 -0.019 0.606 -0.060 -0.059 RESID 78 (A): -3.055 0.079 0.165 -0.617 0.406 -0.350 RESID 79 (L): -1.484 -0.016 ----- -0.141 -0.278 -0.360 RESID 80 (P): ----- 0.194 -0.733 -2.494 0.387 ----- RESID 81 (D): 1.480 -0.340 ----- 2.943 -0.750 0.095 RESID 83 (D): ----- 0.037 ----- -1.003 -2.596 ----- RESID 84 (P): ----- -0.235 1.044 1.442 0.077 ----- RESID 85 (L): 1.706 0.410 0.580 -0.901 1.446 1.129 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 64 Average Difference: 0.144 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 83 Average Difference: 0.065 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 64 Average Difference: -0.034 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 79 Average Difference: -0.048 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 75 Average Difference: -0.078 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 64 Average Difference: -0.062 +/- 0.444 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.060 0.247 RESID 3 (K): CA 56.870 56.870 58.175 -1.305 RESID 3 (K): CB 32.870 32.870 32.849 0.021 RESID 4 (T): HA 4.217 4.217 4.555 -0.338 RESID 4 (T): CA 61.800 61.800 62.231 -0.431 RESID 4 (T): CB 70.020 70.020 68.388 1.632 RESID 5 (A): HA 4.205 4.205 4.579 -0.374 RESID 5 (A): C 177.085 177.085 175.540 1.545 RESID 5 (A): CA 52.940 52.940 51.394 1.546 RESID 5 (A): CB 19.350 19.350 20.785 -1.435 RESID 6 (K): N 120.316 120.316 119.779 0.537 RESID 6 (K): HA 4.243 4.243 4.289 -0.046 RESID 6 (K): CA 56.140 56.140 57.137 -0.997 RESID 6 (K): CB 33.290 33.290 32.870 0.420 RESID 6 (K): H 8.035 8.035 8.597 -0.562 RESID 7 (L): N 124.900 124.900 125.167 -0.267 RESID 7 (L): HA 4.253 4.253 4.462 -0.209 RESID 7 (L): CA 54.870 54.870 54.493 0.377 RESID 7 (L): CB 42.380 42.380 42.529 -0.149 RESID 7 (L): H 8.782 8.782 8.391 0.391 RESID 9 (N): HA 4.706 4.706 4.994 -0.288 RESID 9 (N): C 175.856 175.856 174.596 1.260 RESID 9 (N): CA 53.800 53.800 52.453 1.347 RESID 9 (N): CB 38.010 38.010 39.443 -1.433 RESID 10 (E): N 119.396 119.396 125.281 -5.885 RESID 10 (E): HA 3.655 3.655 3.749 -0.094 RESID 10 (E): C 177.454 177.454 177.580 -0.126 RESID 10 (E): CA 61.660 61.660 60.187 1.473 RESID 10 (E): CB 29.900 29.900 29.969 -0.069 RESID 10 (E): H 7.922 7.922 8.840 -0.918 RESID 11 (E): N 117.048 117.048 118.686 -1.638 RESID 11 (E): HA 3.991 3.991 3.974 0.017 RESID 11 (E): C 179.727 179.727 179.106 0.621 RESID 11 (E): CA 60.120 60.120 59.325 0.795 RESID 11 (E): CB 29.020 29.020 29.061 -0.041 RESID 11 (E): H 8.725 8.725 8.719 0.006 RESID 12 (K): N 118.908 118.908 118.641 0.267 RESID 12 (K): HA 4.014 4.014 4.103 -0.089 RESID 12 (K): C 179.947 179.947 179.089 0.858 RESID 12 (K): CA 59.570 59.570 59.206 0.364 RESID 12 (K): CB 32.960 32.960 32.271 0.689 RESID 12 (K): H 7.659 7.659 7.721 -0.062 RESID 13 (L): N 121.257 121.257 119.376 1.881 RESID 13 (L): HA 4.019 4.019 4.102 -0.083 RESID 13 (L): C 178.691 178.691 179.012 -0.321 RESID 13 (L): CA 58.040 58.040 58.063 -0.023 RESID 13 (L): CB 41.460 41.460 41.264 0.196 RESID 13 (L): H 8.094 8.094 7.350 0.744 RESID 14 (V): N 120.164 120.164 120.128 0.036 RESID 14 (V): HA 3.388 3.388 3.601 -0.213 RESID 14 (V): C 177.550 177.550 178.216 -0.666 RESID 14 (V): CA 67.610 67.610 67.228 0.382 RESID 14 (V): CB 31.250 31.250 31.352 -0.102 RESID 14 (V): H 8.730 8.730 8.347 0.383 RESID 15 (K): N 117.870 117.870 119.468 -1.598 RESID 15 (K): HA 3.882 3.882 3.954 -0.072 RESID 15 (K): C 179.385 179.385 179.056 0.329 RESID 15 (K): CA 60.530 60.530 59.804 0.725 RESID 15 (K): CB 32.570 32.570 32.110 0.460 RESID 15 (K): H 7.573 7.573 7.912 -0.339 RESID 16 (K): N 119.844 119.844 120.007 -0.163 RESID 16 (K): HA 4.219 4.219 4.420 -0.201 RESID 16 (K): C 178.033 178.033 178.475 -0.442 RESID 16 (K): CA 58.240 58.240 58.311 -0.071 RESID 16 (K): CB 31.580 31.580 32.112 -0.532 RESID 16 (K): H 7.686 7.686 8.042 -0.356 RESID 17 (A): N 122.170 122.170 121.805 0.365 RESID 17 (A): HA 4.217 4.217 4.528 -0.311 RESID 17 (A): C 180.658 180.658 179.843 0.815 RESID 17 (A): CA 55.640 55.640 54.950 0.690 RESID 17 (A): CB 19.320 19.320 18.523 0.797 RESID 17 (A): H 8.899 8.899 7.889 1.010 RESID 18 (L): N 116.351 116.351 118.842 -2.491 RESID 18 (L): HA 4.084 4.084 3.949 0.135 RESID 18 (L): C 180.429 180.429 178.785 1.644 RESID 18 (L): CA 57.930 57.930 57.623 0.307 RESID 18 (L): CB 41.210 41.210 41.512 -0.302 RESID 18 (L): H 8.572 8.572 8.051 0.521 RESID 19 (E): N 121.497 121.497 119.499 1.998 RESID 19 (E): HA 4.068 4.068 4.058 0.010 RESID 19 (E): C 179.411 179.411 179.587 -0.176 RESID 19 (E): CA 59.500 59.500 59.497 0.003 RESID 19 (E): CB 29.740 29.740 29.713 0.027 RESID 19 (E): H 7.889 7.889 7.732 0.157 RESID 20 (I): N 120.536 120.536 118.852 1.684 RESID 20 (I): HA 3.859 3.859 4.031 -0.172 RESID 20 (I): C 179.227 179.227 178.866 0.361 RESID 20 (I): CA 63.780 63.780 63.641 0.139 RESID 20 (I): CB 37.140 37.140 36.899 0.241 RESID 20 (I): H 8.805 8.805 8.513 0.292 RESID 21 (G): N 109.481 109.481 107.159 2.322 RESID 21 (G): C 175.075 175.075 176.182 -1.107 RESID 21 (G): CA 47.470 47.470 47.383 0.087 RESID 21 (G): H 9.513 9.513 8.445 1.068 RESID 22 (G): N 106.770 106.770 110.402 -3.632 RESID 22 (G): C 176.462 176.462 175.743 0.719 RESID 22 (G): CA 47.070 47.070 46.526 0.544 RESID 22 (G): H 7.967 7.967 7.833 0.134 RESID 23 (K): N 123.825 123.825 121.577 2.248 RESID 23 (K): HA 4.082 4.082 4.016 0.066 RESID 23 (K): C 178.928 178.928 178.778 0.150 RESID 23 (K): CA 59.680 59.680 59.182 0.498 RESID 23 (K): CB 32.070 32.070 32.189 -0.119 RESID 23 (K): H 7.718 7.718 8.000 -0.282 RESID 24 (M): N 120.113 120.113 119.042 1.071 RESID 24 (M): HA 4.030 4.030 4.161 -0.131 RESID 24 (M): C 178.340 178.340 178.231 0.109 RESID 24 (M): CA 59.510 59.510 58.810 0.700 RESID 24 (M): CB 33.840 33.840 32.575 1.264 RESID 24 (M): H 8.337 8.337 8.082 0.255 RESID 25 (A): N 120.985 120.985 121.458 -0.473 RESID 25 (A): HA 3.186 3.186 3.016 0.170 RESID 25 (A): C 179.885 179.885 179.131 0.754 RESID 25 (A): CA 55.440 55.440 54.776 0.664 RESID 25 (A): CB 16.990 16.990 17.232 -0.242 RESID 25 (A): H 7.698 7.698 7.541 0.157 RESID 26 (K): N 119.895 119.895 119.625 0.270 RESID 26 (K): HA 4.148 4.148 4.191 -0.043 RESID 26 (K): C 181.263 181.263 179.805 1.458 RESID 26 (K): CA 58.890 58.890 59.120 -0.230 RESID 26 (K): CB 32.060 32.060 32.381 -0.321 RESID 26 (K): H 7.826 7.826 7.687 0.139 RESID 27 (M): N 119.293 119.293 117.674 1.619 RESID 27 (M): HA 4.203 4.203 4.191 0.012 RESID 27 (M): C 177.708 177.708 178.575 -0.867 RESID 27 (M): CA 58.470 58.470 58.239 0.231 RESID 27 (M): CB 32.330 32.330 32.658 -0.328 RESID 27 (M): H 8.154 8.154 7.917 0.237 RESID 28 (Q): N 116.076 116.076 116.164 -0.088 RESID 28 (Q): HA 4.390 4.390 4.292 0.098 RESID 28 (Q): C 175.364 175.364 177.077 -1.713 RESID 28 (Q): CA 55.610 55.610 56.740 -1.131 RESID 28 (Q): CB 29.260 29.260 29.959 -0.699 RESID 28 (Q): H 7.419 7.419 8.184 -0.765 RESID 29 (G): N 106.674 106.674 105.485 1.189 RESID 29 (G): C 174.021 174.021 172.650 1.371 RESID 29 (G): CA 45.490 45.490 44.750 0.740 RESID 29 (G): H 7.737 7.737 7.799 -0.062 RESID 30 (F): N 120.626 120.626 119.120 1.506 RESID 30 (F): HA 4.555 4.555 4.848 -0.293 RESID 30 (F): CA 57.080 57.080 56.887 0.193 RESID 30 (F): CB 39.900 39.900 42.511 -2.611 RESID 30 (F): H 8.084 8.084 7.757 0.327 RESID 31 (D): HA 4.640 4.640 4.864 -0.224 RESID 31 (D): C 174.873 174.873 174.679 0.194 RESID 31 (D): CA 53.150 53.150 54.310 -1.160 RESID 31 (D): CB 41.020 41.020 41.554 -0.534 RESID 32 (L): N 123.295 123.295 125.874 -2.579 RESID 32 (L): HA 4.532 4.532 4.594 -0.062 RESID 32 (L): CA 52.330 52.330 53.188 -0.858 RESID 32 (L): CB 40.880 40.880 41.374 -0.494 RESID 32 (L): H 8.122 8.122 8.457 -0.335 RESID 34 (Q): HA 4.089 4.089 4.277 -0.188 RESID 34 (Q): C 175.224 175.224 177.380 -2.156 RESID 34 (Q): CA 55.610 55.610 57.263 -1.653 RESID 34 (Q): CB 30.150 30.150 29.343 0.807 RESID 35 (S): N 111.628 111.628 118.412 -6.784 RESID 35 (S): HA 4.291 4.291 4.489 -0.198 RESID 35 (S): CA 56.170 56.170 60.409 -4.239 RESID 35 (S): CB 63.830 63.830 61.684 2.146 RESID 35 (S): H 7.546 7.546 8.359 -0.813 RESID 36 (P): HA 4.937 4.937 4.464 0.473 RESID 36 (P): CA 62.600 62.600 63.856 -1.256 RESID 36 (P): CB 35.120 35.120 31.947 3.173 RESID 38 (P): HA 4.243 4.243 4.438 -0.195 RESID 38 (P): C 179.736 179.736 177.882 1.854 RESID 38 (P): CA 66.740 66.740 65.295 1.445 RESID 38 (P): CB 31.440 31.440 31.233 0.207 RESID 39 (V): N 117.011 117.011 116.211 0.800 RESID 39 (V): HA 3.641 3.641 3.799 -0.158 RESID 39 (V): C 177.498 177.498 177.472 0.026 RESID 39 (V): CA 65.150 65.150 64.841 0.309 RESID 39 (V): CB 32.160 32.160 31.262 0.898 RESID 39 (V): H 6.494 6.494 7.933 -1.439 RESID 40 (R): N 122.921 122.921 119.921 3.000 RESID 40 (R): HA 3.872 3.872 4.060 -0.188 RESID 40 (R): C 178.059 178.059 178.701 -0.642 RESID 40 (R): CA 59.570 59.570 59.293 0.277 RESID 40 (R): CB 30.520 30.520 29.834 0.686 RESID 40 (R): H 7.654 7.654 7.535 0.119 RESID 41 (V): N 117.659 117.659 119.938 -2.279 RESID 41 (V): HA 3.431 3.431 3.702 -0.271 RESID 41 (V): C 177.076 177.076 177.785 -0.709 RESID 41 (V): CA 66.240 66.240 67.307 -1.067 RESID 41 (V): CB 32.260 32.260 31.378 0.882 RESID 41 (V): H 8.429 8.429 7.575 0.854 RESID 42 (K): N 117.870 117.870 119.317 -1.447 RESID 42 (K): HA 3.880 3.880 4.115 -0.235 RESID 42 (K): C 177.181 177.181 178.598 -1.417 RESID 42 (K): CA 60.110 60.110 58.627 1.483 RESID 42 (K): CB 31.860 31.860 32.194 -0.334 RESID 42 (K): H 7.442 7.442 7.427 0.015 RESID 43 (A): N 119.434 119.434 122.652 -3.218 RESID 43 (A): HA 4.117 4.117 4.108 0.009 RESID 43 (A): C 180.745 180.745 179.907 0.838 RESID 43 (A): CA 55.110 55.110 55.154 -0.044 RESID 43 (A): CB 19.260 19.260 18.142 1.118 RESID 43 (A): H 8.244 8.244 7.849 0.395 RESID 44 (V): N 118.947 118.947 119.077 -0.130 RESID 44 (V): HA 3.450 3.450 3.587 -0.137 RESID 44 (V): C 176.874 176.874 177.446 -0.572 RESID 44 (V): CA 67.180 67.180 66.764 0.416 RESID 44 (V): CB 31.320 31.320 31.756 -0.436 RESID 44 (V): H 8.075 8.075 8.091 -0.016 RESID 45 (Y): N 119.902 119.902 121.115 -1.213 RESID 45 (Y): HA 3.785 3.785 3.941 -0.156 RESID 45 (Y): C 175.250 175.250 177.178 -1.928 RESID 45 (Y): CA 61.790 61.790 61.710 0.080 RESID 45 (Y): CB 38.770 38.770 38.162 0.608 RESID 45 (Y): H 7.826 7.826 7.810 0.016 RESID 46 (L): N 118.684 118.684 118.243 0.441 RESID 46 (L): HA 3.413 3.413 3.473 -0.060 RESID 46 (L): C 179.938 179.938 178.887 1.051 RESID 46 (L): CA 57.750 57.750 57.512 0.238 RESID 46 (L): CB 41.470 41.470 41.567 -0.097 RESID 46 (L): H 8.688 8.688 7.995 0.693 RESID 47 (F): N 120.305 120.305 119.976 0.329 RESID 47 (F): HA 3.939 3.939 3.905 0.034 RESID 47 (F): C 176.242 176.242 177.006 -0.764 RESID 47 (F): CA 60.560 60.560 61.087 -0.527 RESID 47 (F): CB 38.440 38.440 38.737 -0.297 RESID 47 (F): H 7.775 7.775 7.790 -0.015 RESID 48 (L): N 119.959 119.959 118.835 1.124 RESID 48 (L): HA 3.183 3.183 3.122 0.061 RESID 48 (L): C 179.639 179.639 178.456 1.183 RESID 48 (L): CA 57.160 57.160 57.340 -0.180 RESID 48 (L): CB 41.200 41.200 41.264 -0.064 RESID 48 (L): H 7.987 7.987 7.944 0.043 RESID 49 (V): N 121.927 121.927 118.698 3.229 RESID 49 (V): HA 3.696 3.696 3.774 -0.078 RESID 49 (V): C 181.018 181.018 178.631 2.387 RESID 49 (V): CA 65.440 65.440 65.294 0.145 RESID 49 (V): CB 31.500 31.500 30.533 0.967 RESID 49 (V): H 7.922 7.922 7.836 0.086 RESID 50 (D): N 124.825 124.825 120.798 4.027 RESID 50 (D): HA 4.190 4.190 4.317 -0.127 RESID 50 (D): C 177.577 177.577 177.255 0.322 RESID 50 (D): CA 57.440 57.440 56.924 0.516 RESID 50 (D): CB 40.250 40.250 41.115 -0.865 RESID 50 (D): H 7.788 7.788 7.682 0.106 RESID 51 (A): N 119.113 119.113 118.504 0.609 RESID 51 (A): HA 4.053 4.053 4.137 -0.084 RESID 51 (A): C 176.400 176.400 176.246 0.154 RESID 51 (A): CA 51.660 51.660 51.774 -0.114 RESID 51 (A): CB 17.930 17.930 19.336 -1.406 RESID 51 (A): H 7.858 7.858 7.403 0.455 RESID 52 (K): N 113.679 113.679 114.811 -1.132 RESID 52 (K): HA 3.946 3.946 3.961 -0.015 RESID 52 (K): C 176.225 176.225 177.049 -0.824 RESID 52 (K): CA 56.980 56.980 57.268 -0.288 RESID 52 (K): CB 28.130 28.130 28.971 -0.841 RESID 52 (K): H 7.770 7.770 7.290 0.480 RESID 53 (Q): N 114.999 114.999 115.650 -0.651 RESID 53 (Q): HA 4.097 4.097 4.202 -0.105 RESID 53 (Q): C 175.400 175.400 176.254 -0.854 RESID 53 (Q): CA 56.290 56.290 57.870 -1.580 RESID 53 (Q): CB 30.110 30.110 29.473 0.637 RESID 53 (Q): H 8.171 8.171 8.094 0.077 RESID 54 (I): N 111.878 111.878 110.808 1.070 RESID 54 (I): HA 4.236 4.236 4.569 -0.333 RESID 54 (I): C 173.609 173.609 174.272 -0.663 RESID 54 (I): CA 58.820 58.820 58.879 -0.059 RESID 54 (I): CB 42.140 42.140 41.106 1.034 RESID 54 (I): H 6.595 6.595 7.176 -0.581 RESID 55 (A): N 127.849 127.849 123.562 4.287 RESID 55 (A): HA 4.454 4.454 4.626 -0.172 RESID 55 (A): CA 49.690 49.690 50.116 -0.426 RESID 55 (A): CB 17.520 17.520 18.221 -0.701 RESID 55 (A): H 8.311 8.311 8.454 -0.143 RESID 56 (P): HA 4.403 4.403 4.441 -0.038 RESID 56 (P): C 178.244 178.244 176.417 1.827 RESID 56 (P): CA 62.480 62.480 62.767 -0.287 RESID 56 (P): CB 31.720 31.720 32.233 -0.513 RESID 57 (L): N 123.933 123.933 122.509 1.424 RESID 57 (L): HA 4.342 4.342 4.798 -0.456 RESID 57 (L): CA 53.100 53.100 52.267 0.833 RESID 57 (L): CB 41.890 41.890 41.911 -0.021 RESID 57 (L): H 8.136 8.136 8.555 -0.419 RESID 58 (P): HA 4.433 4.433 4.481 -0.048 RESID 58 (P): C 177.146 177.146 177.019 0.127 RESID 58 (P): CA 62.420 62.420 62.430 -0.010 RESID 58 (P): CB 32.150 32.150 32.657 -0.507 RESID 59 (D): N 121.433 121.433 121.988 -0.555 RESID 59 (D): HA 4.229 4.229 4.367 -0.138 RESID 59 (D): CA 57.250 57.250 56.388 0.862 RESID 59 (D): CB 40.110 40.110 40.962 -0.852 RESID 59 (D): H 8.536 8.536 8.628 -0.092 RESID 60 (S): HA 4.202 4.202 4.233 -0.031 RESID 60 (S): C 175.189 175.189 175.060 0.129 RESID 60 (S): CA 59.140 59.140 59.980 -0.840 RESID 60 (S): CB 62.680 62.680 63.393 -0.713 RESID 61 (K): N 121.599 121.599 120.498 1.101 RESID 61 (K): HA 4.512 4.512 4.277 0.235 RESID 61 (K): C 174.153 174.153 177.444 -3.291 RESID 61 (K): CA 54.570 54.570 55.791 -1.221 RESID 61 (K): CB 33.640 33.640 32.952 0.688 RESID 61 (K): H 7.872 7.872 7.440 0.432 RESID 62 (L): N 119.895 119.895 118.747 1.148 RESID 62 (L): HA 4.195 4.195 3.808 0.387 RESID 62 (L): C 175.233 175.233 175.571 -0.338 RESID 62 (L): CA 54.070 54.070 55.412 -1.342 RESID 62 (L): CB 40.470 40.470 40.442 0.028 RESID 62 (L): H 7.075 7.075 8.334 -1.259 RESID 63 (D): N 121.708 121.708 118.607 3.101 RESID 63 (D): HA 4.581 4.581 4.607 -0.026 RESID 63 (D): CA 52.240 52.240 53.235 -0.995 RESID 63 (D): CB 42.730 42.730 43.175 -0.445 RESID 63 (D): H 7.908 7.908 7.588 0.320 RESID 64 (G): C 175.347 175.347 175.411 -0.064 RESID 64 (G): CA 48.060 48.060 47.594 0.466 RESID 65 (A): N 122.874 122.874 124.470 -1.596 RESID 65 (A): HA 4.053 4.053 3.951 0.102 RESID 65 (A): C 180.939 180.939 179.637 1.302 RESID 65 (A): CA 55.500 55.500 55.037 0.463 RESID 65 (A): CB 18.220 18.220 18.533 -0.313 RESID 65 (A): H 8.153 8.153 7.958 0.195 RESID 66 (N): N 118.152 118.152 116.731 1.421 RESID 66 (N): HA 4.462 4.462 4.464 -0.002 RESID 66 (N): C 178.595 178.595 177.566 1.029 RESID 66 (N): CA 56.670 56.670 56.176 0.494 RESID 66 (N): CB 39.540 39.540 38.519 1.022 RESID 66 (N): H 8.283 8.283 7.631 0.652 RESID 67 (I): N 121.247 121.247 121.317 -0.070 RESID 67 (I): HA 3.124 3.124 3.480 -0.356 RESID 67 (I): C 177.612 177.612 177.714 -0.102 RESID 67 (I): CA 66.410 66.410 63.312 3.098 RESID 67 (I): CB 37.970 37.970 36.733 1.237 RESID 67 (I): H 8.275 8.275 8.214 0.061 RESID 68 (K): N 118.049 118.049 118.775 -0.726 RESID 68 (K): HA 3.656 3.656 3.885 -0.229 RESID 68 (K): C 177.620 177.620 178.844 -1.224 RESID 68 (K): CA 61.490 61.490 60.068 1.422 RESID 68 (K): CB 32.330 32.330 32.105 0.225 RESID 68 (K): H 8.213 8.213 8.337 -0.124 RESID 69 (H): N 116.537 116.537 118.950 -2.413 RESID 69 (H): HA 4.323 4.323 4.462 -0.139 RESID 69 (H): C 176.751 176.751 177.457 -0.706 RESID 69 (H): CA 59.570 59.570 59.706 -0.137 RESID 69 (H): CB 29.700 29.700 30.223 -0.522 RESID 69 (H): H 7.647 7.647 7.688 -0.041 RESID 70 (R): N 116.723 116.723 119.102 -2.379 RESID 70 (R): HA 4.064 4.064 4.091 -0.027 RESID 70 (R): C 179.701 179.701 179.049 0.652 RESID 70 (R): CA 58.210 58.210 58.771 -0.561 RESID 70 (R): CB 29.360 29.360 29.785 -0.425 RESID 70 (R): H 7.866 7.866 7.825 0.041 RESID 71 (L): N 119.613 119.613 118.597 1.016 RESID 71 (L): HA 4.199 4.199 4.190 0.009 RESID 71 (L): C 178.226 178.226 178.892 -0.666 RESID 71 (L): CA 58.170 58.170 57.787 0.383 RESID 71 (L): CB 41.910 41.910 41.165 0.745 RESID 71 (L): H 8.388 8.388 8.032 0.356 RESID 72 (A): N 121.292 121.292 123.143 -1.851 RESID 72 (A): HA 3.918 3.918 4.056 -0.138 RESID 72 (A): C 179.113 179.113 179.675 -0.562 RESID 72 (A): CA 55.500 55.500 55.093 0.407 RESID 72 (A): CB 18.900 18.900 18.465 0.435 RESID 72 (A): H 8.411 8.411 8.067 0.344 RESID 73 (L): N 117.024 117.024 117.966 -0.942 RESID 73 (L): HA 3.918 3.918 4.282 -0.364 RESID 73 (L): C 179.710 179.710 179.335 0.375 RESID 73 (L): CA 57.870 57.870 58.163 -0.292 RESID 73 (L): CB 42.720 42.720 41.553 1.167 RESID 73 (L): H 8.106 8.106 7.775 0.331 RESID 74 (W): N 121.106 121.106 122.768 -1.662 RESID 74 (W): HA 4.360 4.360 4.259 0.101 RESID 74 (W): C 177.989 177.989 178.187 -0.198 RESID 74 (W): CA 60.570 60.570 61.720 -1.150 RESID 74 (W): CB 27.690 27.690 29.378 -1.688 RESID 74 (W): H 7.947 7.947 8.065 -0.118 RESID 75 (I): N 117.678 117.678 118.813 -1.135 RESID 75 (I): HA 3.415 3.415 3.109 0.306 RESID 75 (I): C 176.839 176.839 177.480 -0.641 RESID 75 (I): CA 59.300 59.300 62.571 -3.271 RESID 75 (I): CB 37.250 37.250 37.676 -0.426 RESID 75 (I): H 7.945 7.945 8.000 -0.055 RESID 76 (H): N 122.324 122.324 120.646 1.678 RESID 76 (H): HA 3.737 3.737 4.198 -0.461 RESID 76 (H): C 178.042 178.042 176.382 1.660 RESID 76 (H): CA 61.490 61.490 59.441 2.049 RESID 76 (H): CB 31.860 31.860 30.339 1.521 RESID 76 (H): H 8.422 8.422 8.207 0.215 RESID 77 (A): N 118.024 118.024 119.073 -1.049 RESID 77 (A): HA 3.961 3.961 4.277 -0.316 RESID 77 (A): C 177.893 177.893 177.590 0.303 RESID 77 (A): CA 53.810 53.810 52.779 1.031 RESID 77 (A): CB 18.620 18.620 18.679 -0.059 RESID 77 (A): H 7.552 7.552 7.629 -0.077 RESID 78 (A): N 118.242 118.242 121.258 -3.016 RESID 78 (A): HA 4.107 4.107 4.042 0.065 RESID 78 (A): C 178.165 178.165 177.857 0.308 RESID 78 (A): CA 51.990 51.990 52.831 -0.841 RESID 78 (A): CB 19.180 19.180 18.812 0.368 RESID 78 (A): H 7.040 7.040 7.304 -0.264 RESID 79 (L): N 119.780 119.780 121.231 -1.451 RESID 79 (L): HA 4.254 4.254 4.361 -0.107 RESID 79 (L): CA 53.130 53.130 52.709 0.421 RESID 79 (L): CB 41.410 41.410 41.801 -0.391 RESID 79 (L): H 7.160 7.160 7.648 -0.488 RESID 80 (P): HA 4.413 4.413 4.220 0.193 RESID 80 (P): C 176.769 176.769 177.285 -0.516 RESID 80 (P): CA 62.450 62.450 64.977 -2.527 RESID 80 (P): CB 32.310 32.310 32.078 0.232 RESID 81 (D): N 119.094 119.094 115.530 3.564 RESID 81 (D): HA 4.162 4.162 4.507 -0.345 RESID 81 (D): CA 56.610 56.610 54.331 2.279 RESID 81 (D): CB 40.460 40.460 41.019 -0.559 RESID 81 (D): H 8.403 8.403 8.085 0.318 RESID 83 (D): HA 4.584 4.584 4.652 -0.068 RESID 83 (D): CA 53.400 53.400 53.455 -0.055 RESID 83 (D): CB 38.730 38.730 42.318 -3.588 RESID 84 (P): HA 4.365 4.365 4.587 -0.222 RESID 84 (P): C 177.462 177.462 176.263 1.199 RESID 84 (P): CA 64.600 64.600 63.124 1.476 RESID 84 (P): CB 32.600 32.600 32.181 0.419 RESID 85 (L): N 118.299 118.299 116.085 2.214 RESID 85 (L): HA 4.320 4.320 3.957 0.363 RESID 85 (L): C 176.655 176.655 176.526 0.129 RESID 85 (L): CA 54.450 54.450 55.407 -0.957 RESID 85 (L): CB 41.730 41.730 39.511 2.219 RESID 85 (L): H 9.312 9.312 8.002 1.310 N HA C CA CB H RESID 4 (T): ----- -0.338 ----- -0.431 1.632 ----- RESID 5 (A): ----- -0.374 1.545 1.546 -1.435 ----- RESID 6 (K): 0.537 -0.046 ----- -0.997 0.420 -0.562 RESID 7 (L): -0.267 -0.209 ----- 0.377 -0.149 0.391 RESID 9 (N): ----- -0.288 1.260 1.347 -1.433 ----- RESID 10 (E): -5.885 -0.094 -0.126 1.473 -0.069 -0.918 RESID 11 (E): -1.638 0.017 0.621 0.795 -0.041 0.006 RESID 12 (K): 0.267 -0.089 0.858 0.364 0.689 -0.062 RESID 13 (L): 1.881 -0.083 -0.321 -0.023 0.196 0.744 RESID 14 (V): 0.036 -0.213 -0.666 0.382 -0.102 0.383 RESID 15 (K): -1.598 -0.072 0.329 0.725 0.460 -0.339 RESID 16 (K): -0.163 -0.201 -0.442 -0.071 -0.532 -0.356 RESID 17 (A): 0.365 -0.311 0.815 0.690 0.797 1.010 RESID 18 (L): -2.491 0.135 1.644 0.307 -0.302 0.521 RESID 19 (E): 1.998 0.010 -0.176 0.003 0.027 0.157 RESID 20 (I): 1.684 -0.172 0.361 0.139 0.241 0.292 RESID 21 (G): 2.322 ----- -1.107 0.087 ----- 1.068 RESID 22 (G): -3.632 ----- 0.719 0.544 ----- 0.134 RESID 23 (K): 2.248 0.066 0.150 0.498 -0.119 -0.282 RESID 24 (M): 1.071 -0.131 0.109 0.700 1.264 0.255 RESID 25 (A): -0.473 0.170 0.754 0.664 -0.242 0.157 RESID 26 (K): 0.270 -0.043 1.458 -0.230 -0.321 0.139 RESID 27 (M): 1.619 0.012 -0.867 0.231 -0.328 0.237 RESID 28 (Q): -0.088 0.098 -1.713 -1.131 -0.699 -0.765 RESID 29 (G): 1.189 ----- 1.371 0.740 ----- -0.062 RESID 30 (F): 1.506 -0.293 ----- 0.193 -2.611 0.327 RESID 31 (D): ----- -0.224 0.194 -1.160 -0.534 ----- RESID 32 (L): -2.579 -0.062 ----- -0.858 -0.494 -0.335 RESID 34 (Q): ----- -0.188 -2.156 -1.653 0.807 ----- RESID 35 (S): -6.784 -0.198 ----- -4.239 2.146 -0.813 RESID 36 (P): ----- 0.473 ----- -1.256 3.173 ----- RESID 38 (P): ----- -0.195 1.854 1.445 0.207 ----- RESID 39 (V): 0.800 -0.158 0.026 0.309 0.898 -1.439 RESID 40 (R): 3.000 -0.188 -0.642 0.277 0.686 0.119 RESID 41 (V): -2.279 -0.271 -0.709 -1.067 0.882 0.854 RESID 42 (K): -1.447 -0.235 -1.417 1.483 -0.334 0.015 RESID 43 (A): -3.218 0.009 0.838 -0.044 1.118 0.395 RESID 44 (V): -0.130 -0.137 -0.572 0.416 -0.436 -0.016 RESID 45 (Y): -1.213 -0.156 -1.928 0.080 0.608 0.016 RESID 46 (L): 0.441 -0.060 1.051 0.238 -0.097 0.693 RESID 47 (F): 0.329 0.034 -0.764 -0.527 -0.297 -0.015 RESID 48 (L): 1.124 0.061 1.183 -0.180 -0.064 0.043 RESID 49 (V): 3.229 -0.078 2.387 0.145 0.967 0.086 RESID 50 (D): 4.027 -0.127 0.322 0.516 -0.865 0.106 RESID 51 (A): 0.609 -0.084 0.154 -0.114 -1.406 0.455 RESID 52 (K): -1.132 -0.015 -0.824 -0.288 -0.841 0.480 RESID 53 (Q): -0.651 -0.105 -0.854 -1.580 0.637 0.077 RESID 54 (I): 1.070 -0.333 -0.663 -0.059 1.034 -0.581 RESID 55 (A): 4.287 -0.172 ----- -0.426 -0.701 -0.143 RESID 56 (P): ----- -0.038 1.827 -0.287 -0.513 ----- RESID 57 (L): 1.424 -0.456 ----- 0.833 -0.021 -0.419 RESID 58 (P): ----- -0.048 0.127 -0.010 -0.507 ----- RESID 59 (D): -0.555 -0.138 ----- 0.862 -0.852 -0.092 RESID 60 (S): ----- -0.031 0.129 -0.840 -0.713 ----- RESID 61 (K): 1.101 0.235 -3.291 -1.221 0.688 0.432 RESID 62 (L): 1.148 0.387 -0.338 -1.342 0.028 -1.259 RESID 63 (D): 3.101 -0.026 ----- -0.995 -0.445 0.320 RESID 64 (G): ----- ----- -0.064 0.466 ----- ----- RESID 65 (A): -1.596 0.102 1.302 0.463 -0.313 0.195 RESID 66 (N): 1.421 -0.002 1.029 0.494 1.022 0.652 RESID 67 (I): -0.070 -0.356 -0.102 3.098 1.237 0.061 RESID 68 (K): -0.726 -0.229 -1.224 1.422 0.225 -0.124 RESID 69 (H): -2.413 -0.139 -0.706 -0.137 -0.522 -0.041 RESID 70 (R): -2.379 -0.027 0.652 -0.561 -0.425 0.041 RESID 71 (L): 1.016 0.009 -0.666 0.383 0.745 0.356 RESID 72 (A): -1.851 -0.138 -0.562 0.407 0.435 0.344 RESID 73 (L): -0.942 -0.364 0.375 -0.292 1.167 0.331 RESID 74 (W): -1.662 0.101 -0.198 -1.150 -1.688 -0.118 RESID 75 (I): -1.135 0.306 -0.641 -3.271 -0.426 -0.055 RESID 76 (H): 1.678 -0.461 1.660 2.049 1.521 0.215 RESID 77 (A): -1.049 -0.316 0.303 1.031 -0.059 -0.077 RESID 78 (A): -3.016 0.065 0.308 -0.841 0.368 -0.264 RESID 79 (L): -1.451 -0.107 ----- 0.421 -0.391 -0.488 RESID 80 (P): ----- 0.193 -0.516 -2.527 0.232 ----- RESID 81 (D): 3.564 -0.345 ----- 2.279 -0.559 0.318 RESID 83 (D): ----- -0.068 ----- -0.055 -3.588 ----- RESID 84 (P): ----- -0.222 1.199 1.476 0.419 ----- RESID 85 (L): 2.214 0.363 0.129 -0.957 2.219 1.310 DATA CS_STAT_INFO N RMS: 2.139 ppm Count: 64 Average Difference: 0.030 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 83 Average Difference: 0.067 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 64 Average Difference: -0.075 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 79 Average Difference: -0.003 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 75 Average Difference: -0.050 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 64 Average Difference: -0.064 +/- 0.498 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.145 0.162 RESID 3 (K): CA 56.870 56.870 58.332 -1.462 RESID 3 (K): CB 32.870 32.870 32.648 0.222 RESID 4 (T): HA 4.217 4.217 4.355 -0.138 RESID 4 (T): CA 61.800 61.800 62.083 -0.283 RESID 4 (T): CB 70.020 70.020 70.464 -0.444 RESID 5 (A): HA 4.205 4.205 4.456 -0.251 RESID 5 (A): C 177.085 177.085 175.729 1.356 RESID 5 (A): CA 52.940 52.940 52.627 0.313 RESID 5 (A): CB 19.350 19.350 19.768 -0.418 RESID 6 (K): N 120.316 120.316 118.080 2.236 RESID 6 (K): HA 4.243 4.243 4.683 -0.440 RESID 6 (K): CA 56.140 56.140 56.050 0.090 RESID 6 (K): CB 33.290 33.290 34.522 -1.232 RESID 6 (K): H 8.035 8.035 8.257 -0.222 RESID 7 (L): N 124.900 124.900 121.845 3.055 RESID 7 (L): HA 4.253 4.253 4.461 -0.208 RESID 7 (L): CA 54.870 54.870 55.129 -0.259 RESID 7 (L): CB 42.380 42.380 42.949 -0.569 RESID 7 (L): H 8.782 8.782 8.409 0.373 RESID 9 (N): HA 4.706 4.706 4.894 -0.188 RESID 9 (N): C 175.856 175.856 175.085 0.771 RESID 9 (N): CA 53.800 53.800 52.930 0.870 RESID 9 (N): CB 38.010 38.010 37.657 0.353 RESID 10 (E): N 119.396 119.396 123.366 -3.970 RESID 10 (E): HA 3.655 3.655 3.796 -0.141 RESID 10 (E): C 177.454 177.454 177.613 -0.159 RESID 10 (E): CA 61.660 61.660 60.082 1.578 RESID 10 (E): CB 29.900 29.900 29.889 0.011 RESID 10 (E): H 7.922 7.922 7.810 0.112 RESID 11 (E): N 117.048 117.048 118.876 -1.828 RESID 11 (E): HA 3.991 3.991 4.041 -0.050 RESID 11 (E): C 179.727 179.727 178.863 0.864 RESID 11 (E): CA 60.120 60.120 59.369 0.751 RESID 11 (E): CB 29.020 29.020 29.289 -0.269 RESID 11 (E): H 8.725 8.725 8.765 -0.040 RESID 12 (K): N 118.908 118.908 118.042 0.866 RESID 12 (K): HA 4.014 4.014 4.110 -0.096 RESID 12 (K): C 179.947 179.947 179.300 0.647 RESID 12 (K): CA 59.570 59.570 59.076 0.494 RESID 12 (K): CB 32.960 32.960 32.273 0.687 RESID 12 (K): H 7.659 7.659 7.710 -0.051 RESID 13 (L): N 121.257 121.257 120.120 1.137 RESID 13 (L): HA 4.019 4.019 4.092 -0.073 RESID 13 (L): C 178.691 178.691 178.821 -0.130 RESID 13 (L): CA 58.040 58.040 57.912 0.128 RESID 13 (L): CB 41.460 41.460 41.528 -0.068 RESID 13 (L): H 8.094 8.094 7.356 0.738 RESID 14 (V): N 120.164 120.164 120.591 -0.427 RESID 14 (V): HA 3.388 3.388 3.532 -0.144 RESID 14 (V): C 177.550 177.550 178.218 -0.668 RESID 14 (V): CA 67.610 67.610 67.160 0.450 RESID 14 (V): CB 31.250 31.250 31.402 -0.152 RESID 14 (V): H 8.730 8.730 8.198 0.532 RESID 15 (K): N 117.870 117.870 118.879 -1.009 RESID 15 (K): HA 3.882 3.882 3.975 -0.093 RESID 15 (K): C 179.385 179.385 178.994 0.391 RESID 15 (K): CA 60.530 60.530 59.980 0.550 RESID 15 (K): CB 32.570 32.570 32.081 0.489 RESID 15 (K): H 7.573 7.573 8.236 -0.663 RESID 16 (K): N 119.844 119.844 119.751 0.093 RESID 16 (K): HA 4.219 4.219 4.146 0.073 RESID 16 (K): C 178.033 178.033 178.371 -0.338 RESID 16 (K): CA 58.240 58.240 58.520 -0.280 RESID 16 (K): CB 31.580 31.580 32.061 -0.481 RESID 16 (K): H 7.686 7.686 7.891 -0.205 RESID 17 (A): N 122.170 122.170 121.981 0.189 RESID 17 (A): HA 4.217 4.217 4.503 -0.286 RESID 17 (A): C 180.658 180.658 179.969 0.689 RESID 17 (A): CA 55.640 55.640 55.085 0.555 RESID 17 (A): CB 19.320 19.320 18.479 0.841 RESID 17 (A): H 8.899 8.899 7.942 0.957 RESID 18 (L): N 116.351 116.351 118.541 -2.190 RESID 18 (L): HA 4.084 4.084 3.940 0.144 RESID 18 (L): C 180.429 180.429 178.797 1.632 RESID 18 (L): CA 57.930 57.930 57.630 0.300 RESID 18 (L): CB 41.210 41.210 41.510 -0.300 RESID 18 (L): H 8.572 8.572 8.080 0.492 RESID 19 (E): N 121.497 121.497 119.064 2.433 RESID 19 (E): HA 4.068 4.068 4.099 -0.031 RESID 19 (E): C 179.411 179.411 179.664 -0.253 RESID 19 (E): CA 59.500 59.500 59.113 0.387 RESID 19 (E): CB 29.740 29.740 29.327 0.413 RESID 19 (E): H 7.889 7.889 7.728 0.161 RESID 20 (I): N 120.536 120.536 118.923 1.613 RESID 20 (I): HA 3.859 3.859 3.986 -0.127 RESID 20 (I): C 179.227 179.227 178.837 0.390 RESID 20 (I): CA 63.780 63.780 63.921 -0.141 RESID 20 (I): CB 37.140 37.140 36.691 0.449 RESID 20 (I): H 8.805 8.805 8.790 0.015 RESID 21 (G): N 109.481 109.481 106.853 2.628 RESID 21 (G): C 175.075 175.075 176.176 -1.101 RESID 21 (G): CA 47.470 47.470 47.361 0.109 RESID 21 (G): H 9.513 9.513 8.382 1.131 RESID 22 (G): N 106.770 106.770 110.301 -3.531 RESID 22 (G): C 176.462 176.462 175.723 0.739 RESID 22 (G): CA 47.070 47.070 46.609 0.461 RESID 22 (G): H 7.967 7.967 7.837 0.130 RESID 23 (K): N 123.825 123.825 121.180 2.645 RESID 23 (K): HA 4.082 4.082 4.056 0.026 RESID 23 (K): C 178.928 178.928 178.654 0.274 RESID 23 (K): CA 59.680 59.680 59.081 0.599 RESID 23 (K): CB 32.070 32.070 32.294 -0.224 RESID 23 (K): H 7.718 7.718 8.039 -0.321 RESID 24 (M): N 120.113 120.113 119.925 0.188 RESID 24 (M): HA 4.030 4.030 4.169 -0.139 RESID 24 (M): C 178.340 178.340 178.156 0.184 RESID 24 (M): CA 59.510 59.510 59.203 0.307 RESID 24 (M): CB 33.840 33.840 32.586 1.254 RESID 24 (M): H 8.337 8.337 8.272 0.065 RESID 25 (A): N 120.985 120.985 121.067 -0.082 RESID 25 (A): HA 3.186 3.186 3.392 -0.206 RESID 25 (A): C 179.885 179.885 179.184 0.701 RESID 25 (A): CA 55.440 55.440 54.825 0.615 RESID 25 (A): CB 16.990 16.990 17.216 -0.226 RESID 25 (A): H 7.698 7.698 7.430 0.268 RESID 26 (K): N 119.895 119.895 119.680 0.215 RESID 26 (K): HA 4.148 4.148 4.353 -0.205 RESID 26 (K): C 181.263 181.263 179.887 1.376 RESID 26 (K): CA 58.890 58.890 59.145 -0.255 RESID 26 (K): CB 32.060 32.060 32.370 -0.310 RESID 26 (K): H 7.826 7.826 7.680 0.146 RESID 27 (M): N 119.293 119.293 117.566 1.727 RESID 27 (M): HA 4.203 4.203 4.202 0.001 RESID 27 (M): C 177.708 177.708 178.478 -0.770 RESID 27 (M): CA 58.470 58.470 58.193 0.277 RESID 27 (M): CB 32.330 32.330 32.676 -0.346 RESID 27 (M): H 8.154 8.154 8.121 0.033 RESID 28 (Q): N 116.076 116.076 115.903 0.173 RESID 28 (Q): HA 4.390 4.390 4.338 0.052 RESID 28 (Q): C 175.364 175.364 177.005 -1.641 RESID 28 (Q): CA 55.610 55.610 56.518 -0.908 RESID 28 (Q): CB 29.260 29.260 29.898 -0.638 RESID 28 (Q): H 7.419 7.419 8.063 -0.644 RESID 29 (G): N 106.674 106.674 107.592 -0.918 RESID 29 (G): C 174.021 174.021 172.833 1.188 RESID 29 (G): CA 45.490 45.490 44.590 0.900 RESID 29 (G): H 7.737 7.737 7.801 -0.064 RESID 30 (F): N 120.626 120.626 118.897 1.729 RESID 30 (F): HA 4.555 4.555 4.669 -0.114 RESID 30 (F): CA 57.080 57.080 56.874 0.206 RESID 30 (F): CB 39.900 39.900 42.342 -2.442 RESID 30 (F): H 8.084 8.084 7.561 0.523 RESID 31 (D): HA 4.640 4.640 4.925 -0.285 RESID 31 (D): C 174.873 174.873 175.163 -0.290 RESID 31 (D): CA 53.150 53.150 53.786 -0.636 RESID 31 (D): CB 41.020 41.020 40.903 0.117 RESID 32 (L): N 123.295 123.295 125.621 -2.326 RESID 32 (L): HA 4.532 4.532 4.522 0.010 RESID 32 (L): CA 52.330 52.330 53.244 -0.914 RESID 32 (L): CB 40.880 40.880 41.640 -0.760 RESID 32 (L): H 8.122 8.122 8.286 -0.164 RESID 34 (Q): HA 4.089 4.089 4.403 -0.314 RESID 34 (Q): C 175.224 175.224 175.709 -0.485 RESID 34 (Q): CA 55.610 55.610 55.297 0.313 RESID 34 (Q): CB 30.150 30.150 28.516 1.634 RESID 35 (S): N 111.628 111.628 118.081 -6.453 RESID 35 (S): HA 4.291 4.291 4.638 -0.347 RESID 35 (S): CA 56.170 56.170 56.854 -0.684 RESID 35 (S): CB 63.830 63.830 62.542 1.288 RESID 35 (S): H 7.546 7.546 7.349 0.197 RESID 36 (P): HA 4.937 4.937 4.098 0.839 RESID 36 (P): CA 62.600 62.600 65.525 -2.925 RESID 36 (P): CB 35.120 35.120 32.137 2.983 RESID 38 (P): HA 4.243 4.243 4.349 -0.106 RESID 38 (P): C 179.736 179.736 178.180 1.556 RESID 38 (P): CA 66.740 66.740 65.737 1.003 RESID 38 (P): CB 31.440 31.440 31.312 0.128 RESID 39 (V): N 117.011 117.011 114.849 2.162 RESID 39 (V): HA 3.641 3.641 3.933 -0.292 RESID 39 (V): C 177.498 177.498 177.958 -0.460 RESID 39 (V): CA 65.150 65.150 65.558 -0.408 RESID 39 (V): CB 32.160 32.160 30.708 1.452 RESID 39 (V): H 6.494 6.494 8.228 -1.734 RESID 40 (R): N 122.921 122.921 120.546 2.375 RESID 40 (R): HA 3.872 3.872 4.144 -0.272 RESID 40 (R): C 178.059 178.059 179.088 -1.029 RESID 40 (R): CA 59.570 59.570 59.418 0.152 RESID 40 (R): CB 30.520 30.520 30.230 0.290 RESID 40 (R): H 7.654 7.654 7.439 0.215 RESID 41 (V): N 117.659 117.659 120.444 -2.785 RESID 41 (V): HA 3.431 3.431 3.623 -0.192 RESID 41 (V): C 177.076 177.076 177.600 -0.524 RESID 41 (V): CA 66.240 66.240 66.983 -0.743 RESID 41 (V): CB 32.260 32.260 31.560 0.700 RESID 41 (V): H 8.429 8.429 7.898 0.531 RESID 42 (K): N 117.870 117.870 119.043 -1.173 RESID 42 (K): HA 3.880 3.880 4.034 -0.154 RESID 42 (K): C 177.181 177.181 178.524 -1.343 RESID 42 (K): CA 60.110 60.110 58.515 1.595 RESID 42 (K): CB 31.860 31.860 32.157 -0.298 RESID 42 (K): H 7.442 7.442 8.023 -0.581 RESID 43 (A): N 119.434 119.434 122.874 -3.440 RESID 43 (A): HA 4.117 4.117 4.149 -0.032 RESID 43 (A): C 180.745 180.745 179.978 0.767 RESID 43 (A): CA 55.110 55.110 55.243 -0.133 RESID 43 (A): CB 19.260 19.260 18.139 1.121 RESID 43 (A): H 8.244 8.244 7.814 0.430 RESID 44 (V): N 118.947 118.947 118.781 0.166 RESID 44 (V): HA 3.450 3.450 3.737 -0.287 RESID 44 (V): C 176.874 176.874 177.728 -0.854 RESID 44 (V): CA 67.180 67.180 66.311 0.869 RESID 44 (V): CB 31.320 31.320 30.896 0.424 RESID 44 (V): H 8.075 8.075 7.974 0.101 RESID 45 (Y): N 119.902 119.902 121.689 -1.787 RESID 45 (Y): HA 3.785 3.785 3.967 -0.182 RESID 45 (Y): C 175.250 175.250 177.395 -2.145 RESID 45 (Y): CA 61.790 61.790 61.979 -0.189 RESID 45 (Y): CB 38.770 38.770 38.114 0.656 RESID 45 (Y): H 7.826 7.826 7.843 -0.017 RESID 46 (L): N 118.684 118.684 118.375 0.309 RESID 46 (L): HA 3.413 3.413 3.518 -0.105 RESID 46 (L): C 179.938 179.938 178.833 1.105 RESID 46 (L): CA 57.750 57.750 57.607 0.143 RESID 46 (L): CB 41.470 41.470 41.548 -0.078 RESID 46 (L): H 8.688 8.688 7.971 0.717 RESID 47 (F): N 120.305 120.305 119.864 0.441 RESID 47 (F): HA 3.939 3.939 3.860 0.079 RESID 47 (F): C 176.242 176.242 177.066 -0.824 RESID 47 (F): CA 60.560 60.560 61.177 -0.617 RESID 47 (F): CB 38.440 38.440 38.783 -0.344 RESID 47 (F): H 7.775 7.775 7.824 -0.049 RESID 48 (L): N 119.959 119.959 118.383 1.576 RESID 48 (L): HA 3.183 3.183 3.123 0.060 RESID 48 (L): C 179.639 179.639 178.379 1.260 RESID 48 (L): CA 57.160 57.160 57.209 -0.049 RESID 48 (L): CB 41.200 41.200 41.160 0.040 RESID 48 (L): H 7.987 7.987 7.825 0.162 RESID 49 (V): N 121.927 121.927 119.318 2.609 RESID 49 (V): HA 3.696 3.696 3.803 -0.107 RESID 49 (V): C 181.018 181.018 179.224 1.794 RESID 49 (V): CA 65.440 65.440 65.240 0.200 RESID 49 (V): CB 31.500 31.500 30.620 0.880 RESID 49 (V): H 7.922 7.922 7.842 0.080 RESID 50 (D): N 124.825 124.825 121.997 2.828 RESID 50 (D): HA 4.190 4.190 4.279 -0.089 RESID 50 (D): C 177.577 177.577 177.213 0.364 RESID 50 (D): CA 57.440 57.440 56.701 0.739 RESID 50 (D): CB 40.250 40.250 40.874 -0.624 RESID 50 (D): H 7.788 7.788 7.763 0.025 RESID 51 (A): N 119.113 119.113 118.390 0.723 RESID 51 (A): HA 4.053 4.053 4.220 -0.167 RESID 51 (A): C 176.400 176.400 176.338 0.062 RESID 51 (A): CA 51.660 51.660 51.605 0.055 RESID 51 (A): CB 17.930 17.930 18.769 -0.839 RESID 51 (A): H 7.858 7.858 7.210 0.648 RESID 52 (K): N 113.679 113.679 114.981 -1.302 RESID 52 (K): HA 3.946 3.946 3.858 0.088 RESID 52 (K): C 176.225 176.225 177.014 -0.789 RESID 52 (K): CA 56.980 56.980 57.449 -0.469 RESID 52 (K): CB 28.130 28.130 29.284 -1.154 RESID 52 (K): H 7.770 7.770 7.429 0.341 RESID 53 (Q): N 114.999 114.999 115.454 -0.455 RESID 53 (Q): HA 4.097 4.097 4.247 -0.150 RESID 53 (Q): C 175.400 175.400 176.034 -0.634 RESID 53 (Q): CA 56.290 56.290 57.489 -1.199 RESID 53 (Q): CB 30.110 30.110 29.541 0.569 RESID 53 (Q): H 8.171 8.171 8.064 0.107 RESID 54 (I): N 111.878 111.878 110.648 1.230 RESID 54 (I): HA 4.236 4.236 4.555 -0.319 RESID 54 (I): C 173.609 173.609 174.136 -0.527 RESID 54 (I): CA 58.820 58.820 58.848 -0.028 RESID 54 (I): CB 42.140 42.140 41.198 0.942 RESID 54 (I): H 6.595 6.595 7.190 -0.595 RESID 55 (A): N 127.849 127.849 123.151 4.698 RESID 55 (A): HA 4.454 4.454 4.621 -0.167 RESID 55 (A): CA 49.690 49.690 50.066 -0.376 RESID 55 (A): CB 17.520 17.520 18.213 -0.693 RESID 55 (A): H 8.311 8.311 8.404 -0.093 RESID 56 (P): HA 4.403 4.403 4.452 -0.049 RESID 56 (P): C 178.244 178.244 176.646 1.598 RESID 56 (P): CA 62.480 62.480 62.696 -0.216 RESID 56 (P): CB 31.720 31.720 32.435 -0.715 RESID 57 (L): N 123.933 123.933 122.195 1.738 RESID 57 (L): HA 4.342 4.342 4.793 -0.451 RESID 57 (L): CA 53.100 53.100 52.364 0.736 RESID 57 (L): CB 41.890 41.890 41.969 -0.079 RESID 57 (L): H 8.136 8.136 8.498 -0.362 RESID 58 (P): HA 4.433 4.433 4.506 -0.073 RESID 58 (P): C 177.146 177.146 176.566 0.580 RESID 58 (P): CA 62.420 62.420 62.498 -0.078 RESID 58 (P): CB 32.150 32.150 32.662 -0.512 RESID 59 (D): N 121.433 121.433 121.452 -0.019 RESID 59 (D): HA 4.229 4.229 4.446 -0.217 RESID 59 (D): CA 57.250 57.250 55.986 1.264 RESID 59 (D): CB 40.110 40.110 40.542 -0.432 RESID 59 (D): H 8.536 8.536 8.566 -0.030 RESID 60 (S): HA 4.202 4.202 4.331 -0.129 RESID 60 (S): C 175.189 175.189 174.607 0.582 RESID 60 (S): CA 59.140 59.140 60.069 -0.929 RESID 60 (S): CB 62.680 62.680 63.354 -0.674 RESID 61 (K): N 121.599 121.599 120.086 1.513 RESID 61 (K): HA 4.512 4.512 4.461 0.051 RESID 61 (K): C 174.153 174.153 177.100 -2.947 RESID 61 (K): CA 54.570 54.570 55.154 -0.584 RESID 61 (K): CB 33.640 33.640 33.297 0.343 RESID 61 (K): H 7.872 7.872 7.433 0.439 RESID 62 (L): N 119.895 119.895 119.924 -0.029 RESID 62 (L): HA 4.195 4.195 3.834 0.361 RESID 62 (L): C 175.233 175.233 175.143 0.090 RESID 62 (L): CA 54.070 54.070 55.477 -1.407 RESID 62 (L): CB 40.470 40.470 40.685 -0.215 RESID 62 (L): H 7.075 7.075 8.318 -1.243 RESID 63 (D): N 121.708 121.708 118.279 3.429 RESID 63 (D): HA 4.581 4.581 4.519 0.062 RESID 63 (D): CA 52.240 52.240 54.077 -1.837 RESID 63 (D): CB 42.730 42.730 42.507 0.223 RESID 63 (D): H 7.908 7.908 7.626 0.282 RESID 64 (G): C 175.347 175.347 175.350 -0.003 RESID 64 (G): CA 48.060 48.060 47.548 0.512 RESID 65 (A): N 122.874 122.874 123.255 -0.381 RESID 65 (A): HA 4.053 4.053 4.036 0.017 RESID 65 (A): C 180.939 180.939 179.192 1.747 RESID 65 (A): CA 55.500 55.500 54.722 0.778 RESID 65 (A): CB 18.220 18.220 18.832 -0.613 RESID 65 (A): H 8.153 8.153 7.962 0.191 RESID 66 (N): N 118.152 118.152 116.878 1.274 RESID 66 (N): HA 4.462 4.462 4.507 -0.045 RESID 66 (N): C 178.595 178.595 177.507 1.088 RESID 66 (N): CA 56.670 56.670 55.953 0.717 RESID 66 (N): CB 39.540 39.540 38.614 0.926 RESID 66 (N): H 8.283 8.283 7.592 0.691 RESID 67 (I): N 121.247 121.247 120.984 0.263 RESID 67 (I): HA 3.124 3.124 3.475 -0.351 RESID 67 (I): C 177.612 177.612 177.595 0.017 RESID 67 (I): CA 66.410 66.410 63.599 2.811 RESID 67 (I): CB 37.970 37.970 36.771 1.199 RESID 67 (I): H 8.275 8.275 8.480 -0.205 RESID 68 (K): N 118.049 118.049 118.666 -0.617 RESID 68 (K): HA 3.656 3.656 3.913 -0.257 RESID 68 (K): C 177.620 177.620 178.838 -1.218 RESID 68 (K): CA 61.490 61.490 59.934 1.556 RESID 68 (K): CB 32.330 32.330 32.103 0.227 RESID 68 (K): H 8.213 8.213 7.848 0.365 RESID 69 (H): N 116.537 116.537 119.063 -2.526 RESID 69 (H): HA 4.323 4.323 4.452 -0.129 RESID 69 (H): C 176.751 176.751 177.486 -0.735 RESID 69 (H): CA 59.570 59.570 59.091 0.479 RESID 69 (H): CB 29.700 29.700 30.258 -0.557 RESID 69 (H): H 7.647 7.647 8.002 -0.355 RESID 70 (R): N 116.723 116.723 119.195 -2.472 RESID 70 (R): HA 4.064 4.064 4.011 0.053 RESID 70 (R): C 179.701 179.701 178.981 0.720 RESID 70 (R): CA 58.210 58.210 58.745 -0.535 RESID 70 (R): CB 29.360 29.360 29.803 -0.443 RESID 70 (R): H 7.866 7.866 7.947 -0.081 RESID 71 (L): N 119.613 119.613 119.230 0.383 RESID 71 (L): HA 4.199 4.199 4.192 0.007 RESID 71 (L): C 178.226 178.226 178.943 -0.717 RESID 71 (L): CA 58.170 58.170 57.792 0.378 RESID 71 (L): CB 41.910 41.910 41.378 0.532 RESID 71 (L): H 8.388 8.388 8.111 0.277 RESID 72 (A): N 121.292 121.292 122.759 -1.467 RESID 72 (A): HA 3.918 3.918 4.082 -0.164 RESID 72 (A): C 179.113 179.113 179.831 -0.718 RESID 72 (A): CA 55.500 55.500 55.193 0.307 RESID 72 (A): CB 18.900 18.900 18.532 0.368 RESID 72 (A): H 8.411 8.411 8.100 0.311 RESID 73 (L): N 117.024 117.024 117.996 -0.972 RESID 73 (L): HA 3.918 3.918 4.162 -0.244 RESID 73 (L): C 179.710 179.710 179.481 0.229 RESID 73 (L): CA 57.870 57.870 57.163 0.707 RESID 73 (L): CB 42.720 42.720 41.702 1.018 RESID 73 (L): H 8.106 8.106 7.817 0.289 RESID 74 (W): N 121.106 121.106 122.560 -1.454 RESID 74 (W): HA 4.360 4.360 4.289 0.071 RESID 74 (W): C 177.989 177.989 178.381 -0.392 RESID 74 (W): CA 60.570 60.570 61.435 -0.865 RESID 74 (W): CB 27.690 27.690 29.299 -1.609 RESID 74 (W): H 7.947 7.947 8.132 -0.185 RESID 75 (I): N 117.678 117.678 118.781 -1.103 RESID 75 (I): HA 3.415 3.415 3.074 0.341 RESID 75 (I): C 176.839 176.839 177.452 -0.613 RESID 75 (I): CA 59.300 59.300 62.581 -3.281 RESID 75 (I): CB 37.250 37.250 37.679 -0.429 RESID 75 (I): H 7.945 7.945 7.963 -0.018 RESID 76 (H): N 122.324 122.324 120.233 2.091 RESID 76 (H): HA 3.737 3.737 4.140 -0.403 RESID 76 (H): C 178.042 178.042 176.823 1.219 RESID 76 (H): CA 61.490 61.490 59.174 2.316 RESID 76 (H): CB 31.860 31.860 30.317 1.543 RESID 76 (H): H 8.422 8.422 8.113 0.309 RESID 77 (A): N 118.024 118.024 119.694 -1.670 RESID 77 (A): HA 3.961 3.961 4.274 -0.313 RESID 77 (A): C 177.893 177.893 177.913 -0.020 RESID 77 (A): CA 53.810 53.810 53.491 0.319 RESID 77 (A): CB 18.620 18.620 18.798 -0.178 RESID 77 (A): H 7.552 7.552 7.606 -0.054 RESID 78 (A): N 118.242 118.242 120.515 -2.273 RESID 78 (A): HA 4.107 4.107 4.055 0.052 RESID 78 (A): C 178.165 178.165 177.756 0.409 RESID 78 (A): CA 51.990 51.990 52.907 -0.917 RESID 78 (A): CB 19.180 19.180 18.742 0.438 RESID 78 (A): H 7.040 7.040 7.338 -0.298 RESID 79 (L): N 119.780 119.780 119.894 -0.114 RESID 79 (L): HA 4.254 4.254 4.551 -0.297 RESID 79 (L): CA 53.130 53.130 52.401 0.729 RESID 79 (L): CB 41.410 41.410 41.982 -0.572 RESID 79 (L): H 7.160 7.160 7.545 -0.385 RESID 80 (P): HA 4.413 4.413 4.211 0.202 RESID 80 (P): C 176.769 176.769 177.169 -0.400 RESID 80 (P): CA 62.450 62.450 65.087 -2.637 RESID 80 (P): CB 32.310 32.310 31.909 0.401 RESID 81 (D): N 119.094 119.094 114.663 4.431 RESID 81 (D): HA 4.162 4.162 4.531 -0.369 RESID 81 (D): CA 56.610 56.610 54.536 2.074 RESID 81 (D): CB 40.460 40.460 40.642 -0.182 RESID 81 (D): H 8.403 8.403 8.577 -0.174 RESID 83 (D): HA 4.584 4.584 4.659 -0.075 RESID 83 (D): CA 53.400 53.400 54.171 -0.771 RESID 83 (D): CB 38.730 38.730 40.934 -2.204 RESID 84 (P): HA 4.365 4.365 4.393 -0.028 RESID 84 (P): C 177.462 177.462 176.160 1.302 RESID 84 (P): CA 64.600 64.600 63.383 1.217 RESID 84 (P): CB 32.600 32.600 32.403 0.197 RESID 85 (L): N 118.299 118.299 117.015 1.284 RESID 85 (L): HA 4.320 4.320 3.985 0.335 RESID 85 (L): C 176.655 176.655 176.507 0.148 RESID 85 (L): CA 54.450 54.450 55.552 -1.102 RESID 85 (L): CB 41.730 41.730 40.087 1.643 RESID 85 (L): H 9.312 9.312 7.929 1.383 N HA C CA CB H RESID 4 (T): ----- -0.138 ----- -0.283 -0.444 ----- RESID 5 (A): ----- -0.251 1.356 0.313 -0.418 ----- RESID 6 (K): 2.236 -0.440 ----- 0.090 -1.232 -0.222 RESID 7 (L): 3.055 -0.208 ----- -0.259 -0.569 0.373 RESID 9 (N): ----- -0.188 0.771 0.870 0.353 ----- RESID 10 (E): -3.970 -0.141 -0.159 1.578 0.011 0.112 RESID 11 (E): -1.828 -0.050 0.864 0.751 -0.269 -0.040 RESID 12 (K): 0.866 -0.096 0.647 0.494 0.687 -0.051 RESID 13 (L): 1.137 -0.073 -0.130 0.128 -0.068 0.738 RESID 14 (V): -0.427 -0.144 -0.668 0.450 -0.152 0.532 RESID 15 (K): -1.009 -0.093 0.391 0.550 0.489 -0.663 RESID 16 (K): 0.093 0.073 -0.338 -0.280 -0.481 -0.205 RESID 17 (A): 0.189 -0.286 0.689 0.555 0.841 0.957 RESID 18 (L): -2.190 0.144 1.632 0.300 -0.300 0.492 RESID 19 (E): 2.433 -0.031 -0.253 0.387 0.413 0.161 RESID 20 (I): 1.613 -0.127 0.390 -0.141 0.449 0.015 RESID 21 (G): 2.628 ----- -1.101 0.109 ----- 1.131 RESID 22 (G): -3.531 ----- 0.739 0.461 ----- 0.130 RESID 23 (K): 2.645 0.026 0.274 0.599 -0.224 -0.321 RESID 24 (M): 0.188 -0.139 0.184 0.307 1.254 0.065 RESID 25 (A): -0.082 -0.206 0.701 0.615 -0.226 0.268 RESID 26 (K): 0.215 -0.205 1.376 -0.255 -0.310 0.146 RESID 27 (M): 1.727 0.001 -0.770 0.277 -0.346 0.033 RESID 28 (Q): 0.173 0.052 -1.641 -0.908 -0.638 -0.644 RESID 29 (G): -0.918 ----- 1.188 0.900 ----- -0.064 RESID 30 (F): 1.729 -0.114 ----- 0.206 -2.442 0.523 RESID 31 (D): ----- -0.285 -0.290 -0.636 0.117 ----- RESID 32 (L): -2.326 0.010 ----- -0.914 -0.760 -0.164 RESID 34 (Q): ----- -0.314 -0.485 0.313 1.634 ----- RESID 35 (S): -6.453 -0.347 ----- -0.684 1.288 0.197 RESID 36 (P): ----- 0.839 ----- -2.925 2.983 ----- RESID 38 (P): ----- -0.106 1.556 1.003 0.128 ----- RESID 39 (V): 2.162 -0.292 -0.460 -0.408 1.452 -1.734 RESID 40 (R): 2.375 -0.272 -1.029 0.152 0.290 0.215 RESID 41 (V): -2.785 -0.192 -0.524 -0.743 0.700 0.531 RESID 42 (K): -1.173 -0.154 -1.343 1.595 -0.298 -0.581 RESID 43 (A): -3.440 -0.032 0.767 -0.133 1.121 0.430 RESID 44 (V): 0.166 -0.287 -0.854 0.869 0.424 0.101 RESID 45 (Y): -1.787 -0.182 -2.145 -0.189 0.656 -0.017 RESID 46 (L): 0.309 -0.105 1.105 0.143 -0.078 0.717 RESID 47 (F): 0.441 0.079 -0.824 -0.617 -0.344 -0.049 RESID 48 (L): 1.576 0.060 1.260 -0.049 0.040 0.162 RESID 49 (V): 2.609 -0.107 1.794 0.200 0.880 0.080 RESID 50 (D): 2.828 -0.089 0.364 0.739 -0.624 0.025 RESID 51 (A): 0.723 -0.167 0.062 0.055 -0.839 0.648 RESID 52 (K): -1.302 0.088 -0.789 -0.469 -1.154 0.341 RESID 53 (Q): -0.455 -0.150 -0.634 -1.199 0.569 0.107 RESID 54 (I): 1.230 -0.319 -0.527 -0.028 0.942 -0.595 RESID 55 (A): 4.698 -0.167 ----- -0.376 -0.693 -0.093 RESID 56 (P): ----- -0.049 1.598 -0.216 -0.715 ----- RESID 57 (L): 1.738 -0.451 ----- 0.736 -0.079 -0.362 RESID 58 (P): ----- -0.073 0.580 -0.078 -0.512 ----- RESID 59 (D): -0.019 -0.217 ----- 1.264 -0.432 -0.030 RESID 60 (S): ----- -0.129 0.582 -0.929 -0.674 ----- RESID 61 (K): 1.513 0.051 -2.947 -0.584 0.343 0.439 RESID 62 (L): -0.029 0.361 0.090 -1.407 -0.215 -1.243 RESID 63 (D): 3.429 0.062 ----- -1.837 0.223 0.282 RESID 64 (G): ----- ----- -0.003 0.512 ----- ----- RESID 65 (A): -0.381 0.017 1.747 0.778 -0.613 0.191 RESID 66 (N): 1.274 -0.045 1.088 0.717 0.926 0.691 RESID 67 (I): 0.263 -0.351 0.017 2.811 1.199 -0.205 RESID 68 (K): -0.617 -0.257 -1.218 1.556 0.227 0.365 RESID 69 (H): -2.526 -0.129 -0.735 0.479 -0.557 -0.355 RESID 70 (R): -2.472 0.053 0.720 -0.535 -0.443 -0.081 RESID 71 (L): 0.383 0.007 -0.717 0.378 0.532 0.277 RESID 72 (A): -1.467 -0.164 -0.718 0.307 0.368 0.311 RESID 73 (L): -0.972 -0.244 0.229 0.707 1.018 0.289 RESID 74 (W): -1.454 0.071 -0.392 -0.865 -1.609 -0.185 RESID 75 (I): -1.103 0.341 -0.613 -3.281 -0.429 -0.018 RESID 76 (H): 2.091 -0.403 1.219 2.316 1.543 0.309 RESID 77 (A): -1.670 -0.313 -0.020 0.319 -0.178 -0.054 RESID 78 (A): -2.273 0.052 0.409 -0.917 0.438 -0.298 RESID 79 (L): -0.114 -0.297 ----- 0.729 -0.572 -0.385 RESID 80 (P): ----- 0.202 -0.400 -2.637 0.401 ----- RESID 81 (D): 4.431 -0.369 ----- 2.074 -0.182 -0.174 RESID 83 (D): ----- -0.075 ----- -0.771 -2.204 ----- RESID 84 (P): ----- -0.028 1.302 1.217 0.197 ----- RESID 85 (L): 1.284 0.335 0.148 -1.102 1.643 1.383 DATA CS_STAT_INFO N RMS: 2.093 ppm Count: 64 Average Difference: -0.120 +/- 2.106 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 83 Average Difference: 0.075 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.973 ppm Count: 64 Average Difference: -0.080 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 79 Average Difference: -0.048 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 75 Average Difference: -0.062 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 64 Average Difference: -0.077 +/- 0.492 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.615 -0.308 RESID 3 (K): CA 56.870 56.870 56.197 0.673 RESID 3 (K): CB 32.870 32.870 34.506 -1.636 RESID 4 (T): HA 4.217 4.217 4.034 0.183 RESID 4 (T): CA 61.800 61.800 63.156 -1.356 RESID 4 (T): CB 70.020 70.020 68.110 1.910 RESID 5 (A): HA 4.205 4.205 4.416 -0.211 RESID 5 (A): C 177.085 177.085 175.949 1.136 RESID 5 (A): CA 52.940 52.940 51.349 1.591 RESID 5 (A): CB 19.350 19.350 20.651 -1.300 RESID 6 (K): N 120.316 120.316 121.053 -0.737 RESID 6 (K): HA 4.243 4.243 4.133 0.110 RESID 6 (K): CA 56.140 56.140 57.683 -1.543 RESID 6 (K): CB 33.290 33.290 31.949 1.341 RESID 6 (K): H 8.035 8.035 8.686 -0.651 RESID 7 (L): N 124.900 124.900 124.997 -0.097 RESID 7 (L): HA 4.253 4.253 4.411 -0.158 RESID 7 (L): CA 54.870 54.870 54.802 0.068 RESID 7 (L): CB 42.380 42.380 43.262 -0.882 RESID 7 (L): H 8.782 8.782 8.361 0.421 RESID 9 (N): HA 4.706 4.706 4.755 -0.049 RESID 9 (N): C 175.856 175.856 176.078 -0.222 RESID 9 (N): CA 53.800 53.800 52.227 1.573 RESID 9 (N): CB 38.010 38.010 38.256 -0.246 RESID 10 (E): N 119.396 119.396 126.659 -7.263 RESID 10 (E): HA 3.655 3.655 3.902 -0.247 RESID 10 (E): C 177.454 177.454 177.909 -0.455 RESID 10 (E): CA 61.660 61.660 59.607 2.053 RESID 10 (E): CB 29.900 29.900 29.961 -0.061 RESID 10 (E): H 7.922 7.922 8.587 -0.665 RESID 11 (E): N 117.048 117.048 118.514 -1.466 RESID 11 (E): HA 3.991 3.991 4.010 -0.019 RESID 11 (E): C 179.727 179.727 179.060 0.667 RESID 11 (E): CA 60.120 60.120 59.157 0.963 RESID 11 (E): CB 29.020 29.020 29.334 -0.314 RESID 11 (E): H 8.725 8.725 8.226 0.499 RESID 12 (K): N 118.908 118.908 118.882 0.026 RESID 12 (K): HA 4.014 4.014 4.064 -0.050 RESID 12 (K): C 179.947 179.947 179.225 0.722 RESID 12 (K): CA 59.570 59.570 59.170 0.400 RESID 12 (K): CB 32.960 32.960 32.229 0.731 RESID 12 (K): H 7.659 7.659 7.567 0.092 RESID 13 (L): N 121.257 121.257 119.862 1.395 RESID 13 (L): HA 4.019 4.019 4.071 -0.052 RESID 13 (L): C 178.691 178.691 178.853 -0.162 RESID 13 (L): CA 58.040 58.040 57.911 0.129 RESID 13 (L): CB 41.460 41.460 41.565 -0.105 RESID 13 (L): H 8.094 8.094 7.613 0.481 RESID 14 (V): N 120.164 120.164 120.451 -0.287 RESID 14 (V): HA 3.388 3.388 3.531 -0.143 RESID 14 (V): C 177.550 177.550 178.391 -0.841 RESID 14 (V): CA 67.610 67.610 67.065 0.545 RESID 14 (V): CB 31.250 31.250 31.412 -0.162 RESID 14 (V): H 8.730 8.730 8.219 0.511 RESID 15 (K): N 117.870 117.870 118.434 -0.564 RESID 15 (K): HA 3.882 3.882 3.963 -0.081 RESID 15 (K): C 179.385 179.385 178.866 0.519 RESID 15 (K): CA 60.530 60.530 59.842 0.688 RESID 15 (K): CB 32.570 32.570 32.163 0.407 RESID 15 (K): H 7.573 7.573 8.007 -0.434 RESID 16 (K): N 119.844 119.844 120.639 -0.795 RESID 16 (K): HA 4.219 4.219 4.414 -0.195 RESID 16 (K): C 178.033 178.033 178.548 -0.515 RESID 16 (K): CA 58.240 58.240 58.543 -0.303 RESID 16 (K): CB 31.580 31.580 32.107 -0.527 RESID 16 (K): H 7.686 7.686 7.918 -0.232 RESID 17 (A): N 122.170 122.170 121.489 0.681 RESID 17 (A): HA 4.217 4.217 4.536 -0.319 RESID 17 (A): C 180.658 180.658 179.849 0.809 RESID 17 (A): CA 55.640 55.640 54.952 0.688 RESID 17 (A): CB 19.320 19.320 18.585 0.735 RESID 17 (A): H 8.899 8.899 7.984 0.915 RESID 18 (L): N 116.351 116.351 118.770 -2.419 RESID 18 (L): HA 4.084 4.084 3.967 0.117 RESID 18 (L): C 180.429 180.429 178.740 1.689 RESID 18 (L): CA 57.930 57.930 57.585 0.345 RESID 18 (L): CB 41.210 41.210 41.548 -0.338 RESID 18 (L): H 8.572 8.572 8.004 0.568 RESID 19 (E): N 121.497 121.497 119.575 1.922 RESID 19 (E): HA 4.068 4.068 4.059 0.009 RESID 19 (E): C 179.411 179.411 179.567 -0.156 RESID 19 (E): CA 59.500 59.500 59.495 0.005 RESID 19 (E): CB 29.740 29.740 29.706 0.035 RESID 19 (E): H 7.889 7.889 7.770 0.119 RESID 20 (I): N 120.536 120.536 119.080 1.456 RESID 20 (I): HA 3.859 3.859 3.999 -0.140 RESID 20 (I): C 179.227 179.227 178.825 0.402 RESID 20 (I): CA 63.780 63.780 63.898 -0.118 RESID 20 (I): CB 37.140 37.140 36.921 0.219 RESID 20 (I): H 8.805 8.805 8.493 0.312 RESID 21 (G): N 109.481 109.481 106.987 2.494 RESID 21 (G): C 175.075 175.075 176.211 -1.136 RESID 21 (G): CA 47.470 47.470 47.452 0.019 RESID 21 (G): H 9.513 9.513 8.449 1.064 RESID 22 (G): N 106.770 106.770 110.385 -3.615 RESID 22 (G): C 176.462 176.462 175.832 0.630 RESID 22 (G): CA 47.070 47.070 46.712 0.358 RESID 22 (G): H 7.967 7.967 7.877 0.090 RESID 23 (K): N 123.825 123.825 121.694 2.131 RESID 23 (K): HA 4.082 4.082 4.087 -0.005 RESID 23 (K): C 178.928 178.928 178.770 0.158 RESID 23 (K): CA 59.680 59.680 58.819 0.861 RESID 23 (K): CB 32.070 32.070 31.908 0.162 RESID 23 (K): H 7.718 7.718 8.092 -0.374 RESID 24 (M): N 120.113 120.113 119.979 0.134 RESID 24 (M): HA 4.030 4.030 4.164 -0.134 RESID 24 (M): C 178.340 178.340 178.138 0.202 RESID 24 (M): CA 59.510 59.510 59.472 0.038 RESID 24 (M): CB 33.840 33.840 32.639 1.201 RESID 24 (M): H 8.337 8.337 8.278 0.059 RESID 25 (A): N 120.985 120.985 120.888 0.097 RESID 25 (A): HA 3.186 3.186 3.278 -0.092 RESID 25 (A): C 179.885 179.885 179.212 0.673 RESID 25 (A): CA 55.440 55.440 54.784 0.656 RESID 25 (A): CB 16.990 16.990 17.175 -0.185 RESID 25 (A): H 7.698 7.698 7.539 0.159 RESID 26 (K): N 119.895 119.895 119.464 0.431 RESID 26 (K): HA 4.148 4.148 4.213 -0.065 RESID 26 (K): C 181.263 181.263 179.865 1.398 RESID 26 (K): CA 58.890 58.890 59.153 -0.263 RESID 26 (K): CB 32.060 32.060 32.346 -0.286 RESID 26 (K): H 7.826 7.826 7.775 0.051 RESID 27 (M): N 119.293 119.293 117.933 1.360 RESID 27 (M): HA 4.203 4.203 4.170 0.033 RESID 27 (M): C 177.708 177.708 178.384 -0.676 RESID 27 (M): CA 58.470 58.470 58.243 0.227 RESID 27 (M): CB 32.330 32.330 32.659 -0.329 RESID 27 (M): H 8.154 8.154 7.885 0.269 RESID 28 (Q): N 116.076 116.076 115.730 0.346 RESID 28 (Q): HA 4.390 4.390 4.257 0.133 RESID 28 (Q): C 175.364 175.364 177.066 -1.702 RESID 28 (Q): CA 55.610 55.610 56.794 -1.185 RESID 28 (Q): CB 29.260 29.260 29.787 -0.527 RESID 28 (Q): H 7.419 7.419 8.095 -0.676 RESID 29 (G): N 106.674 106.674 107.061 -0.387 RESID 29 (G): C 174.021 174.021 172.886 1.135 RESID 29 (G): CA 45.490 45.490 44.553 0.937 RESID 29 (G): H 7.737 7.737 7.756 -0.019 RESID 30 (F): N 120.626 120.626 119.100 1.526 RESID 30 (F): HA 4.555 4.555 4.573 -0.018 RESID 30 (F): CA 57.080 57.080 56.833 0.247 RESID 30 (F): CB 39.900 39.900 41.961 -2.061 RESID 30 (F): H 8.084 8.084 7.459 0.625 RESID 31 (D): HA 4.640 4.640 4.773 -0.133 RESID 31 (D): C 174.873 174.873 175.874 -1.001 RESID 31 (D): CA 53.150 53.150 53.892 -0.742 RESID 31 (D): CB 41.020 41.020 41.007 0.013 RESID 32 (L): N 123.295 123.295 127.754 -4.459 RESID 32 (L): HA 4.532 4.532 4.650 -0.118 RESID 32 (L): CA 52.330 52.330 52.653 -0.323 RESID 32 (L): CB 40.880 40.880 41.542 -0.662 RESID 32 (L): H 8.122 8.122 8.240 -0.118 RESID 34 (Q): HA 4.089 4.089 4.311 -0.222 RESID 34 (Q): C 175.224 175.224 177.413 -2.189 RESID 34 (Q): CA 55.610 55.610 57.264 -1.654 RESID 34 (Q): CB 30.150 30.150 29.327 0.823 RESID 35 (S): N 111.628 111.628 116.876 -5.248 RESID 35 (S): HA 4.291 4.291 4.284 0.007 RESID 35 (S): CA 56.170 56.170 60.689 -4.519 RESID 35 (S): CB 63.830 63.830 61.933 1.897 RESID 35 (S): H 7.546 7.546 8.607 -1.061 RESID 36 (P): HA 4.937 4.937 4.364 0.573 RESID 36 (P): CA 62.600 62.600 64.171 -1.571 RESID 36 (P): CB 35.120 35.120 31.973 3.147 RESID 38 (P): HA 4.243 4.243 4.475 -0.232 RESID 38 (P): C 179.736 179.736 178.422 1.314 RESID 38 (P): CA 66.740 66.740 65.042 1.698 RESID 38 (P): CB 31.440 31.440 30.948 0.492 RESID 39 (V): N 117.011 117.011 115.193 1.818 RESID 39 (V): HA 3.641 3.641 3.853 -0.212 RESID 39 (V): C 177.498 177.498 177.827 -0.329 RESID 39 (V): CA 65.150 65.150 65.328 -0.178 RESID 39 (V): CB 32.160 32.160 30.798 1.362 RESID 39 (V): H 6.494 6.494 8.145 -1.651 RESID 40 (R): N 122.921 122.921 120.501 2.420 RESID 40 (R): HA 3.872 3.872 4.184 -0.312 RESID 40 (R): C 178.059 178.059 179.018 -0.959 RESID 40 (R): CA 59.570 59.570 59.645 -0.075 RESID 40 (R): CB 30.520 30.520 30.087 0.433 RESID 40 (R): H 7.654 7.654 7.631 0.023 RESID 41 (V): N 117.659 117.659 119.783 -2.124 RESID 41 (V): HA 3.431 3.431 3.627 -0.196 RESID 41 (V): C 177.076 177.076 177.835 -0.759 RESID 41 (V): CA 66.240 66.240 66.802 -0.562 RESID 41 (V): CB 32.260 32.260 31.493 0.767 RESID 41 (V): H 8.429 8.429 7.798 0.631 RESID 42 (K): N 117.870 117.870 119.553 -1.683 RESID 42 (K): HA 3.880 3.880 4.099 -0.219 RESID 42 (K): C 177.181 177.181 178.628 -1.447 RESID 42 (K): CA 60.110 60.110 58.932 1.178 RESID 42 (K): CB 31.860 31.860 32.213 -0.353 RESID 42 (K): H 7.442 7.442 7.881 -0.439 RESID 43 (A): N 119.434 119.434 122.122 -2.688 RESID 43 (A): HA 4.117 4.117 4.171 -0.054 RESID 43 (A): C 180.745 180.745 180.009 0.736 RESID 43 (A): CA 55.110 55.110 55.123 -0.013 RESID 43 (A): CB 19.260 19.260 18.194 1.066 RESID 43 (A): H 8.244 8.244 7.804 0.440 RESID 44 (V): N 118.947 118.947 119.379 -0.432 RESID 44 (V): HA 3.450 3.450 3.690 -0.240 RESID 44 (V): C 176.874 176.874 177.429 -0.555 RESID 44 (V): CA 67.180 67.180 67.094 0.086 RESID 44 (V): CB 31.320 31.320 31.350 -0.030 RESID 44 (V): H 8.075 8.075 8.148 -0.073 RESID 45 (Y): N 119.902 119.902 121.216 -1.314 RESID 45 (Y): HA 3.785 3.785 3.936 -0.151 RESID 45 (Y): C 175.250 175.250 177.281 -2.031 RESID 45 (Y): CA 61.790 61.790 61.846 -0.056 RESID 45 (Y): CB 38.770 38.770 38.145 0.625 RESID 45 (Y): H 7.826 7.826 7.840 -0.014 RESID 46 (L): N 118.684 118.684 118.319 0.365 RESID 46 (L): HA 3.413 3.413 3.474 -0.061 RESID 46 (L): C 179.938 179.938 178.853 1.085 RESID 46 (L): CA 57.750 57.750 57.606 0.144 RESID 46 (L): CB 41.470 41.470 41.539 -0.069 RESID 46 (L): H 8.688 8.688 7.955 0.733 RESID 47 (F): N 120.305 120.305 119.912 0.393 RESID 47 (F): HA 3.939 3.939 3.835 0.104 RESID 47 (F): C 176.242 176.242 177.126 -0.884 RESID 47 (F): CA 60.560 60.560 61.123 -0.563 RESID 47 (F): CB 38.440 38.440 38.758 -0.318 RESID 47 (F): H 7.775 7.775 7.908 -0.133 RESID 48 (L): N 119.959 119.959 118.428 1.531 RESID 48 (L): HA 3.183 3.183 3.159 0.024 RESID 48 (L): C 179.639 179.639 178.562 1.077 RESID 48 (L): CA 57.160 57.160 57.273 -0.113 RESID 48 (L): CB 41.200 41.200 41.165 0.035 RESID 48 (L): H 7.987 7.987 8.000 -0.013 RESID 49 (V): N 121.927 121.927 119.719 2.208 RESID 49 (V): HA 3.696 3.696 3.821 -0.125 RESID 49 (V): C 181.018 181.018 179.003 2.015 RESID 49 (V): CA 65.440 65.440 66.182 -0.742 RESID 49 (V): CB 31.500 31.500 31.267 0.233 RESID 49 (V): H 7.922 7.922 7.890 0.032 RESID 50 (D): N 124.825 124.825 120.356 4.469 RESID 50 (D): HA 4.190 4.190 4.271 -0.081 RESID 50 (D): C 177.577 177.577 177.034 0.543 RESID 50 (D): CA 57.440 57.440 57.108 0.332 RESID 50 (D): CB 40.250 40.250 40.903 -0.653 RESID 50 (D): H 7.788 7.788 7.909 -0.121 RESID 51 (A): N 119.113 119.113 119.261 -0.148 RESID 51 (A): HA 4.053 4.053 4.177 -0.124 RESID 51 (A): C 176.400 176.400 176.462 -0.062 RESID 51 (A): CA 51.660 51.660 51.603 0.057 RESID 51 (A): CB 17.930 17.930 18.308 -0.378 RESID 51 (A): H 7.858 7.858 7.294 0.564 RESID 52 (K): N 113.679 113.679 115.596 -1.917 RESID 52 (K): HA 3.946 3.946 3.893 0.053 RESID 52 (K): C 176.225 176.225 177.093 -0.868 RESID 52 (K): CA 56.980 56.980 57.389 -0.409 RESID 52 (K): CB 28.130 28.130 29.496 -1.366 RESID 52 (K): H 7.770 7.770 7.491 0.279 RESID 53 (Q): N 114.999 114.999 115.306 -0.307 RESID 53 (Q): HA 4.097 4.097 4.280 -0.183 RESID 53 (Q): C 175.400 175.400 176.177 -0.777 RESID 53 (Q): CA 56.290 56.290 57.363 -1.073 RESID 53 (Q): CB 30.110 30.110 29.731 0.379 RESID 53 (Q): H 8.171 8.171 8.062 0.109 RESID 54 (I): N 111.878 111.878 111.066 0.812 RESID 54 (I): HA 4.236 4.236 4.571 -0.335 RESID 54 (I): C 173.609 173.609 174.064 -0.455 RESID 54 (I): CA 58.820 58.820 58.968 -0.148 RESID 54 (I): CB 42.140 42.140 41.262 0.878 RESID 54 (I): H 6.595 6.595 7.257 -0.662 RESID 55 (A): N 127.849 127.849 124.479 3.370 RESID 55 (A): HA 4.454 4.454 4.575 -0.121 RESID 55 (A): CA 49.690 49.690 50.108 -0.419 RESID 55 (A): CB 17.520 17.520 18.311 -0.791 RESID 55 (A): H 8.311 8.311 8.362 -0.051 RESID 56 (P): HA 4.403 4.403 4.560 -0.157 RESID 56 (P): C 178.244 178.244 175.986 2.258 RESID 56 (P): CA 62.480 62.480 62.668 -0.188 RESID 56 (P): CB 31.720 31.720 32.426 -0.706 RESID 57 (L): N 123.933 123.933 122.913 1.020 RESID 57 (L): HA 4.342 4.342 4.755 -0.413 RESID 57 (L): CA 53.100 53.100 52.885 0.215 RESID 57 (L): CB 41.890 41.890 41.374 0.516 RESID 57 (L): H 8.136 8.136 8.542 -0.406 RESID 58 (P): HA 4.433 4.433 4.573 -0.140 RESID 58 (P): C 177.146 177.146 176.249 0.897 RESID 58 (P): CA 62.420 62.420 62.212 0.208 RESID 58 (P): CB 32.150 32.150 32.738 -0.588 RESID 59 (D): N 121.433 121.433 118.663 2.770 RESID 59 (D): HA 4.229 4.229 4.464 -0.235 RESID 59 (D): CA 57.250 57.250 56.025 1.225 RESID 59 (D): CB 40.110 40.110 40.576 -0.466 RESID 59 (D): H 8.536 8.536 8.429 0.107 RESID 60 (S): HA 4.202 4.202 4.284 -0.082 RESID 60 (S): C 175.189 175.189 174.792 0.397 RESID 60 (S): CA 59.140 59.140 59.955 -0.815 RESID 60 (S): CB 62.680 62.680 63.349 -0.669 RESID 61 (K): N 121.599 121.599 121.140 0.459 RESID 61 (K): HA 4.512 4.512 4.318 0.194 RESID 61 (K): C 174.153 174.153 177.102 -2.949 RESID 61 (K): CA 54.570 54.570 55.174 -0.604 RESID 61 (K): CB 33.640 33.640 32.849 0.791 RESID 61 (K): H 7.872 7.872 7.237 0.635 RESID 62 (L): N 119.895 119.895 118.663 1.232 RESID 62 (L): HA 4.195 4.195 3.858 0.337 RESID 62 (L): C 175.233 175.233 175.634 -0.401 RESID 62 (L): CA 54.070 54.070 55.677 -1.607 RESID 62 (L): CB 40.470 40.470 40.743 -0.273 RESID 62 (L): H 7.075 7.075 8.414 -1.339 RESID 63 (D): N 121.708 121.708 118.896 2.812 RESID 63 (D): HA 4.581 4.581 4.542 0.039 RESID 63 (D): CA 52.240 52.240 53.542 -1.302 RESID 63 (D): CB 42.730 42.730 42.791 -0.061 RESID 63 (D): H 7.908 7.908 7.607 0.301 RESID 64 (G): C 175.347 175.347 175.367 -0.020 RESID 64 (G): CA 48.060 48.060 47.589 0.471 RESID 65 (A): N 122.874 122.874 123.970 -1.096 RESID 65 (A): HA 4.053 4.053 4.044 0.009 RESID 65 (A): C 180.939 180.939 179.541 1.398 RESID 65 (A): CA 55.500 55.500 54.786 0.714 RESID 65 (A): CB 18.220 18.220 18.664 -0.444 RESID 65 (A): H 8.153 8.153 7.885 0.268 RESID 66 (N): N 118.152 118.152 117.118 1.034 RESID 66 (N): HA 4.462 4.462 4.493 -0.031 RESID 66 (N): C 178.595 178.595 177.559 1.036 RESID 66 (N): CA 56.670 56.670 56.322 0.348 RESID 66 (N): CB 39.540 39.540 38.552 0.988 RESID 66 (N): H 8.283 8.283 7.574 0.709 RESID 67 (I): N 121.247 121.247 121.191 0.056 RESID 67 (I): HA 3.124 3.124 3.447 -0.323 RESID 67 (I): C 177.612 177.612 177.700 -0.088 RESID 67 (I): CA 66.410 66.410 63.826 2.584 RESID 67 (I): CB 37.970 37.970 36.724 1.246 RESID 67 (I): H 8.275 8.275 8.295 -0.020 RESID 68 (K): N 118.049 118.049 118.814 -0.765 RESID 68 (K): HA 3.656 3.656 3.925 -0.269 RESID 68 (K): C 177.620 177.620 178.995 -1.375 RESID 68 (K): CA 61.490 61.490 59.956 1.534 RESID 68 (K): CB 32.330 32.330 32.207 0.123 RESID 68 (K): H 8.213 8.213 8.118 0.095 RESID 69 (H): N 116.537 116.537 118.976 -2.439 RESID 69 (H): HA 4.323 4.323 4.480 -0.157 RESID 69 (H): C 176.751 176.751 177.644 -0.893 RESID 69 (H): CA 59.570 59.570 59.469 0.101 RESID 69 (H): CB 29.700 29.700 29.897 -0.197 RESID 69 (H): H 7.647 7.647 7.963 -0.316 RESID 70 (R): N 116.723 116.723 119.168 -2.445 RESID 70 (R): HA 4.064 4.064 4.093 -0.029 RESID 70 (R): C 179.701 179.701 179.053 0.648 RESID 70 (R): CA 58.210 58.210 58.573 -0.363 RESID 70 (R): CB 29.360 29.360 29.707 -0.347 RESID 70 (R): H 7.866 7.866 7.950 -0.084 RESID 71 (L): N 119.613 119.613 118.957 0.656 RESID 71 (L): HA 4.199 4.199 4.209 -0.010 RESID 71 (L): C 178.226 178.226 178.893 -0.667 RESID 71 (L): CA 58.170 58.170 57.876 0.294 RESID 71 (L): CB 41.910 41.910 41.201 0.709 RESID 71 (L): H 8.388 8.388 8.126 0.262 RESID 72 (A): N 121.292 121.292 122.830 -1.538 RESID 72 (A): HA 3.918 3.918 4.114 -0.196 RESID 72 (A): C 179.113 179.113 179.729 -0.616 RESID 72 (A): CA 55.500 55.500 55.074 0.426 RESID 72 (A): CB 18.900 18.900 18.545 0.355 RESID 72 (A): H 8.411 8.411 8.241 0.170 RESID 73 (L): N 117.024 117.024 118.294 -1.270 RESID 73 (L): HA 3.918 3.918 4.261 -0.343 RESID 73 (L): C 179.710 179.710 179.262 0.448 RESID 73 (L): CA 57.870 57.870 58.170 -0.301 RESID 73 (L): CB 42.720 42.720 41.625 1.095 RESID 73 (L): H 8.106 8.106 7.859 0.247 RESID 74 (W): N 121.106 121.106 122.770 -1.664 RESID 74 (W): HA 4.360 4.360 4.297 0.063 RESID 74 (W): C 177.989 177.989 178.268 -0.279 RESID 74 (W): CA 60.570 60.570 61.663 -1.093 RESID 74 (W): CB 27.690 27.690 29.419 -1.729 RESID 74 (W): H 7.947 7.947 8.133 -0.186 RESID 75 (I): N 117.678 117.678 119.015 -1.337 RESID 75 (I): HA 3.415 3.415 3.158 0.257 RESID 75 (I): C 176.839 176.839 177.435 -0.596 RESID 75 (I): CA 59.300 59.300 62.381 -3.081 RESID 75 (I): CB 37.250 37.250 37.755 -0.506 RESID 75 (I): H 7.945 7.945 8.041 -0.096 RESID 76 (H): N 122.324 122.324 120.692 1.632 RESID 76 (H): HA 3.737 3.737 4.111 -0.374 RESID 76 (H): C 178.042 178.042 176.580 1.462 RESID 76 (H): CA 61.490 61.490 59.406 2.084 RESID 76 (H): CB 31.860 31.860 30.331 1.529 RESID 76 (H): H 8.422 8.422 8.118 0.304 RESID 77 (A): N 118.024 118.024 119.737 -1.713 RESID 77 (A): HA 3.961 3.961 4.140 -0.179 RESID 77 (A): C 177.893 177.893 179.043 -1.150 RESID 77 (A): CA 53.810 53.810 54.065 -0.254 RESID 77 (A): CB 18.620 18.620 18.736 -0.116 RESID 77 (A): H 7.552 7.552 7.658 -0.106 RESID 78 (A): N 118.242 118.242 121.354 -3.112 RESID 78 (A): HA 4.107 4.107 4.072 0.035 RESID 78 (A): C 178.165 178.165 177.430 0.735 RESID 78 (A): CA 51.990 51.990 53.251 -1.260 RESID 78 (A): CB 19.180 19.180 18.820 0.360 RESID 78 (A): H 7.040 7.040 7.353 -0.313 RESID 79 (L): N 119.780 119.780 120.331 -0.551 RESID 79 (L): HA 4.254 4.254 4.626 -0.372 RESID 79 (L): CA 53.130 53.130 52.165 0.965 RESID 79 (L): CB 41.410 41.410 41.860 -0.450 RESID 79 (L): H 7.160 7.160 7.462 -0.302 RESID 80 (P): HA 4.413 4.413 4.461 -0.048 RESID 80 (P): C 176.769 176.769 176.936 -0.167 RESID 80 (P): CA 62.450 62.450 64.252 -1.802 RESID 80 (P): CB 32.310 32.310 31.897 0.413 RESID 81 (D): N 119.094 119.094 117.006 2.088 RESID 81 (D): HA 4.162 4.162 4.492 -0.330 RESID 81 (D): CA 56.610 56.610 55.014 1.596 RESID 81 (D): CB 40.460 40.460 40.718 -0.258 RESID 81 (D): H 8.403 8.403 8.063 0.340 RESID 83 (D): HA 4.584 4.584 4.610 -0.026 RESID 83 (D): CA 53.400 53.400 52.626 0.774 RESID 83 (D): CB 38.730 38.730 41.740 -3.010 RESID 84 (P): HA 4.365 4.365 4.523 -0.158 RESID 84 (P): C 177.462 177.462 176.308 1.154 RESID 84 (P): CA 64.600 64.600 62.955 1.645 RESID 84 (P): CB 32.600 32.600 31.607 0.993 RESID 85 (L): N 118.299 118.299 114.311 3.988 RESID 85 (L): HA 4.320 4.320 3.909 0.411 RESID 85 (L): C 176.655 176.655 177.039 -0.384 RESID 85 (L): CA 54.450 54.450 55.636 -1.186 RESID 85 (L): CB 41.730 41.730 39.551 2.179 RESID 85 (L): H 9.312 9.312 8.012 1.300 N HA C CA CB H RESID 4 (T): ----- 0.183 ----- -1.356 1.910 ----- RESID 5 (A): ----- -0.211 1.136 1.591 -1.300 ----- RESID 6 (K): -0.737 0.110 ----- -1.543 1.341 -0.651 RESID 7 (L): -0.097 -0.158 ----- 0.068 -0.882 0.421 RESID 9 (N): ----- -0.049 -0.222 1.573 -0.246 ----- RESID 10 (E): -7.263 -0.247 -0.455 2.053 -0.061 -0.665 RESID 11 (E): -1.466 -0.019 0.667 0.963 -0.314 0.499 RESID 12 (K): 0.026 -0.050 0.722 0.400 0.731 0.092 RESID 13 (L): 1.395 -0.052 -0.162 0.129 -0.105 0.481 RESID 14 (V): -0.287 -0.143 -0.841 0.545 -0.162 0.511 RESID 15 (K): -0.564 -0.081 0.519 0.688 0.407 -0.434 RESID 16 (K): -0.795 -0.195 -0.515 -0.303 -0.527 -0.232 RESID 17 (A): 0.681 -0.319 0.809 0.688 0.735 0.915 RESID 18 (L): -2.419 0.117 1.689 0.345 -0.338 0.568 RESID 19 (E): 1.922 0.009 -0.156 0.005 0.035 0.119 RESID 20 (I): 1.456 -0.140 0.402 -0.118 0.219 0.312 RESID 21 (G): 2.494 ----- -1.136 0.019 ----- 1.064 RESID 22 (G): -3.615 ----- 0.630 0.358 ----- 0.090 RESID 23 (K): 2.131 -0.005 0.158 0.861 0.162 -0.374 RESID 24 (M): 0.134 -0.134 0.202 0.038 1.201 0.059 RESID 25 (A): 0.097 -0.092 0.673 0.656 -0.185 0.159 RESID 26 (K): 0.431 -0.065 1.398 -0.263 -0.286 0.051 RESID 27 (M): 1.360 0.033 -0.676 0.227 -0.329 0.269 RESID 28 (Q): 0.346 0.133 -1.702 -1.185 -0.527 -0.676 RESID 29 (G): -0.387 ----- 1.135 0.937 ----- -0.019 RESID 30 (F): 1.526 -0.018 ----- 0.247 -2.061 0.625 RESID 31 (D): ----- -0.133 -1.001 -0.742 0.013 ----- RESID 32 (L): -4.459 -0.118 ----- -0.323 -0.662 -0.118 RESID 34 (Q): ----- -0.222 -2.189 -1.654 0.823 ----- RESID 35 (S): -5.248 0.007 ----- -4.519 1.897 -1.061 RESID 36 (P): ----- 0.573 ----- -1.571 3.147 ----- RESID 38 (P): ----- -0.232 1.314 1.698 0.492 ----- RESID 39 (V): 1.818 -0.212 -0.329 -0.178 1.362 -1.651 RESID 40 (R): 2.420 -0.312 -0.959 -0.075 0.433 0.023 RESID 41 (V): -2.124 -0.196 -0.759 -0.562 0.767 0.631 RESID 42 (K): -1.683 -0.219 -1.447 1.178 -0.353 -0.439 RESID 43 (A): -2.688 -0.054 0.736 -0.013 1.066 0.440 RESID 44 (V): -0.432 -0.240 -0.555 0.086 -0.030 -0.073 RESID 45 (Y): -1.314 -0.151 -2.031 -0.056 0.625 -0.014 RESID 46 (L): 0.365 -0.061 1.085 0.144 -0.069 0.733 RESID 47 (F): 0.393 0.104 -0.884 -0.563 -0.318 -0.133 RESID 48 (L): 1.531 0.024 1.077 -0.113 0.035 -0.013 RESID 49 (V): 2.208 -0.125 2.015 -0.742 0.233 0.032 RESID 50 (D): 4.469 -0.081 0.543 0.332 -0.653 -0.121 RESID 51 (A): -0.148 -0.124 -0.062 0.057 -0.378 0.564 RESID 52 (K): -1.917 0.053 -0.868 -0.409 -1.366 0.279 RESID 53 (Q): -0.307 -0.183 -0.777 -1.073 0.379 0.109 RESID 54 (I): 0.812 -0.335 -0.455 -0.148 0.878 -0.662 RESID 55 (A): 3.370 -0.121 ----- -0.419 -0.791 -0.051 RESID 56 (P): ----- -0.157 2.258 -0.188 -0.706 ----- RESID 57 (L): 1.020 -0.413 ----- 0.215 0.516 -0.406 RESID 58 (P): ----- -0.140 0.897 0.208 -0.588 ----- RESID 59 (D): 2.770 -0.235 ----- 1.225 -0.466 0.107 RESID 60 (S): ----- -0.082 0.397 -0.815 -0.669 ----- RESID 61 (K): 0.459 0.194 -2.949 -0.604 0.791 0.635 RESID 62 (L): 1.232 0.337 -0.401 -1.607 -0.273 -1.339 RESID 63 (D): 2.812 0.039 ----- -1.302 -0.061 0.301 RESID 64 (G): ----- ----- -0.020 0.471 ----- ----- RESID 65 (A): -1.096 0.009 1.398 0.714 -0.444 0.268 RESID 66 (N): 1.034 -0.031 1.036 0.348 0.988 0.709 RESID 67 (I): 0.056 -0.323 -0.088 2.584 1.246 -0.020 RESID 68 (K): -0.765 -0.269 -1.375 1.534 0.123 0.095 RESID 69 (H): -2.439 -0.157 -0.893 0.101 -0.197 -0.316 RESID 70 (R): -2.445 -0.029 0.648 -0.363 -0.347 -0.084 RESID 71 (L): 0.656 -0.010 -0.667 0.294 0.709 0.262 RESID 72 (A): -1.538 -0.196 -0.616 0.426 0.355 0.170 RESID 73 (L): -1.270 -0.343 0.448 -0.301 1.095 0.247 RESID 74 (W): -1.664 0.063 -0.279 -1.093 -1.729 -0.186 RESID 75 (I): -1.337 0.257 -0.596 -3.081 -0.506 -0.096 RESID 76 (H): 1.632 -0.374 1.462 2.084 1.529 0.304 RESID 77 (A): -1.713 -0.179 -1.150 -0.254 -0.116 -0.106 RESID 78 (A): -3.112 0.035 0.735 -1.260 0.360 -0.313 RESID 79 (L): -0.551 -0.372 ----- 0.965 -0.450 -0.302 RESID 80 (P): ----- -0.048 -0.167 -1.802 0.413 ----- RESID 81 (D): 2.088 -0.330 ----- 1.596 -0.258 0.340 RESID 83 (D): ----- -0.026 ----- 0.774 -3.010 ----- RESID 84 (P): ----- -0.158 1.154 1.645 0.993 ----- RESID 85 (L): 3.988 0.411 -0.384 -1.186 2.179 1.300 DATA CS_STAT_INFO N RMS: 2.141 ppm Count: 64 Average Difference: 0.105 +/- 2.155 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 83 Average Difference: 0.070 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 64 Average Difference: 0.007 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 79 Average Difference: 0.000 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 75 Average Difference: -0.091 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 64 Average Difference: -0.050 +/- 0.518 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.013 0.294 RESID 3 (K): CA 56.870 56.870 58.433 -1.563 RESID 3 (K): CB 32.870 32.870 32.313 0.557 RESID 4 (T): HA 4.217 4.217 3.891 0.326 RESID 4 (T): CA 61.800 61.800 64.327 -2.527 RESID 4 (T): CB 70.020 70.020 67.571 2.449 RESID 5 (A): HA 4.205 4.205 4.172 0.033 RESID 5 (A): C 177.085 177.085 177.856 -0.771 RESID 5 (A): CA 52.940 52.940 52.156 0.784 RESID 5 (A): CB 19.350 19.350 19.446 -0.096 RESID 6 (K): N 120.316 120.316 124.373 -4.057 RESID 6 (K): HA 4.243 4.243 4.379 -0.136 RESID 6 (K): CA 56.140 56.140 56.455 -0.315 RESID 6 (K): CB 33.290 33.290 33.567 -0.277 RESID 6 (K): H 8.035 8.035 8.722 -0.687 RESID 7 (L): N 124.900 124.900 116.730 8.170 RESID 7 (L): HA 4.253 4.253 4.266 -0.013 RESID 7 (L): CA 54.870 54.870 55.227 -0.357 RESID 7 (L): CB 42.380 42.380 43.071 -0.691 RESID 7 (L): H 8.782 8.782 8.182 0.600 RESID 9 (N): HA 4.706 4.706 4.890 -0.184 RESID 9 (N): C 175.856 175.856 174.702 1.154 RESID 9 (N): CA 53.800 53.800 52.855 0.945 RESID 9 (N): CB 38.010 38.010 38.363 -0.353 RESID 10 (E): N 119.396 119.396 124.359 -4.963 RESID 10 (E): HA 3.655 3.655 3.713 -0.058 RESID 10 (E): C 177.454 177.454 177.786 -0.332 RESID 10 (E): CA 61.660 61.660 60.247 1.413 RESID 10 (E): CB 29.900 29.900 29.823 0.077 RESID 10 (E): H 7.922 7.922 8.193 -0.271 RESID 11 (E): N 117.048 117.048 118.645 -1.597 RESID 11 (E): HA 3.991 3.991 4.000 -0.009 RESID 11 (E): C 179.727 179.727 179.177 0.550 RESID 11 (E): CA 60.120 60.120 59.279 0.841 RESID 11 (E): CB 29.020 29.020 29.092 -0.072 RESID 11 (E): H 8.725 8.725 8.743 -0.018 RESID 12 (K): N 118.908 118.908 118.481 0.427 RESID 12 (K): HA 4.014 4.014 4.098 -0.084 RESID 12 (K): C 179.947 179.947 179.147 0.800 RESID 12 (K): CA 59.570 59.570 59.090 0.480 RESID 12 (K): CB 32.960 32.960 32.286 0.674 RESID 12 (K): H 7.659 7.659 7.674 -0.015 RESID 13 (L): N 121.257 121.257 119.973 1.284 RESID 13 (L): HA 4.019 4.019 4.075 -0.056 RESID 13 (L): C 178.691 178.691 178.779 -0.088 RESID 13 (L): CA 58.040 58.040 57.923 0.117 RESID 13 (L): CB 41.460 41.460 41.288 0.172 RESID 13 (L): H 8.094 8.094 7.398 0.696 RESID 14 (V): N 120.164 120.164 120.287 -0.123 RESID 14 (V): HA 3.388 3.388 3.619 -0.231 RESID 14 (V): C 177.550 177.550 178.434 -0.884 RESID 14 (V): CA 67.610 67.610 66.675 0.935 RESID 14 (V): CB 31.250 31.250 30.884 0.366 RESID 14 (V): H 8.730 8.730 8.414 0.316 RESID 15 (K): N 117.870 117.870 119.496 -1.626 RESID 15 (K): HA 3.882 3.882 4.006 -0.124 RESID 15 (K): C 179.385 179.385 179.018 0.367 RESID 15 (K): CA 60.530 60.530 59.856 0.674 RESID 15 (K): CB 32.570 32.570 32.103 0.467 RESID 15 (K): H 7.573 7.573 7.941 -0.368 RESID 16 (K): N 119.844 119.844 119.957 -0.113 RESID 16 (K): HA 4.219 4.219 4.405 -0.186 RESID 16 (K): C 178.033 178.033 178.281 -0.248 RESID 16 (K): CA 58.240 58.240 58.173 0.067 RESID 16 (K): CB 31.580 31.580 32.111 -0.531 RESID 16 (K): H 7.686 7.686 7.997 -0.311 RESID 17 (A): N 122.170 122.170 121.900 0.270 RESID 17 (A): HA 4.217 4.217 4.564 -0.347 RESID 17 (A): C 180.658 180.658 179.772 0.886 RESID 17 (A): CA 55.640 55.640 54.861 0.779 RESID 17 (A): CB 19.320 19.320 18.579 0.741 RESID 17 (A): H 8.899 8.899 7.893 1.006 RESID 18 (L): N 116.351 116.351 118.928 -2.577 RESID 18 (L): HA 4.084 4.084 3.946 0.138 RESID 18 (L): C 180.429 180.429 178.752 1.677 RESID 18 (L): CA 57.930 57.930 57.660 0.270 RESID 18 (L): CB 41.210 41.210 41.495 -0.285 RESID 18 (L): H 8.572 8.572 8.060 0.512 RESID 19 (E): N 121.497 121.497 119.573 1.924 RESID 19 (E): HA 4.068 4.068 4.059 0.009 RESID 19 (E): C 179.411 179.411 179.559 -0.148 RESID 19 (E): CA 59.500 59.500 59.525 -0.025 RESID 19 (E): CB 29.740 29.740 29.707 0.033 RESID 19 (E): H 7.889 7.889 7.738 0.151 RESID 20 (I): N 120.536 120.536 118.702 1.834 RESID 20 (I): HA 3.859 3.859 4.049 -0.190 RESID 20 (I): C 179.227 179.227 178.869 0.358 RESID 20 (I): CA 63.780 63.780 63.671 0.109 RESID 20 (I): CB 37.140 37.140 36.967 0.173 RESID 20 (I): H 8.805 8.805 8.451 0.354 RESID 21 (G): N 109.481 109.481 107.204 2.277 RESID 21 (G): C 175.075 175.075 176.113 -1.038 RESID 21 (G): CA 47.470 47.470 47.401 0.070 RESID 21 (G): H 9.513 9.513 8.454 1.059 RESID 22 (G): N 106.770 106.770 110.366 -3.596 RESID 22 (G): C 176.462 176.462 175.714 0.748 RESID 22 (G): CA 47.070 47.070 46.492 0.578 RESID 22 (G): H 7.967 7.967 7.801 0.166 RESID 23 (K): N 123.825 123.825 122.275 1.550 RESID 23 (K): HA 4.082 4.082 4.015 0.067 RESID 23 (K): C 178.928 178.928 178.852 0.076 RESID 23 (K): CA 59.680 59.680 59.091 0.589 RESID 23 (K): CB 32.070 32.070 32.079 -0.009 RESID 23 (K): H 7.718 7.718 7.985 -0.267 RESID 24 (M): N 120.113 120.113 119.247 0.866 RESID 24 (M): HA 4.030 4.030 4.177 -0.147 RESID 24 (M): C 178.340 178.340 178.144 0.196 RESID 24 (M): CA 59.510 59.510 59.092 0.418 RESID 24 (M): CB 33.840 33.840 32.652 1.188 RESID 24 (M): H 8.337 8.337 7.926 0.411 RESID 25 (A): N 120.985 120.985 121.450 -0.465 RESID 25 (A): HA 3.186 3.186 3.093 0.093 RESID 25 (A): C 179.885 179.885 179.101 0.784 RESID 25 (A): CA 55.440 55.440 54.762 0.678 RESID 25 (A): CB 16.990 16.990 17.202 -0.212 RESID 25 (A): H 7.698 7.698 7.488 0.210 RESID 26 (K): N 119.895 119.895 119.666 0.229 RESID 26 (K): HA 4.148 4.148 4.161 -0.013 RESID 26 (K): C 181.263 181.263 179.743 1.520 RESID 26 (K): CA 58.890 58.890 59.147 -0.257 RESID 26 (K): CB 32.060 32.060 32.363 -0.303 RESID 26 (K): H 7.826 7.826 7.709 0.117 RESID 27 (M): N 119.293 119.293 117.266 2.027 RESID 27 (M): HA 4.203 4.203 4.235 -0.032 RESID 27 (M): C 177.708 177.708 178.497 -0.789 RESID 27 (M): CA 58.470 58.470 58.119 0.351 RESID 27 (M): CB 32.330 32.330 32.684 -0.354 RESID 27 (M): H 8.154 8.154 7.901 0.253 RESID 28 (Q): N 116.076 116.076 116.190 -0.114 RESID 28 (Q): HA 4.390 4.390 4.335 0.055 RESID 28 (Q): C 175.364 175.364 176.968 -1.604 RESID 28 (Q): CA 55.610 55.610 56.431 -0.821 RESID 28 (Q): CB 29.260 29.260 29.903 -0.643 RESID 28 (Q): H 7.419 7.419 8.059 -0.640 RESID 29 (G): N 106.674 106.674 105.833 0.841 RESID 29 (G): C 174.021 174.021 172.756 1.265 RESID 29 (G): CA 45.490 45.490 44.717 0.773 RESID 29 (G): H 7.737 7.737 7.768 -0.031 RESID 30 (F): N 120.626 120.626 119.083 1.543 RESID 30 (F): HA 4.555 4.555 4.785 -0.230 RESID 30 (F): CA 57.080 57.080 56.667 0.413 RESID 30 (F): CB 39.900 39.900 42.936 -3.036 RESID 30 (F): H 8.084 8.084 7.754 0.330 RESID 31 (D): HA 4.640 4.640 4.849 -0.209 RESID 31 (D): C 174.873 174.873 174.899 -0.026 RESID 31 (D): CA 53.150 53.150 54.292 -1.142 RESID 31 (D): CB 41.020 41.020 41.409 -0.389 RESID 32 (L): N 123.295 123.295 126.484 -3.189 RESID 32 (L): HA 4.532 4.532 4.659 -0.127 RESID 32 (L): CA 52.330 52.330 53.037 -0.707 RESID 32 (L): CB 40.880 40.880 41.765 -0.885 RESID 32 (L): H 8.122 8.122 8.299 -0.177 RESID 34 (Q): HA 4.089 4.089 4.352 -0.263 RESID 34 (Q): C 175.224 175.224 178.046 -2.822 RESID 34 (Q): CA 55.610 55.610 58.378 -2.768 RESID 34 (Q): CB 30.150 30.150 28.466 1.684 RESID 35 (S): N 111.628 111.628 117.306 -5.678 RESID 35 (S): HA 4.291 4.291 4.400 -0.109 RESID 35 (S): CA 56.170 56.170 61.183 -5.013 RESID 35 (S): CB 63.830 63.830 61.017 2.813 RESID 35 (S): H 7.546 7.546 8.486 -0.940 RESID 36 (P): HA 4.937 4.937 4.340 0.597 RESID 36 (P): CA 62.600 62.600 64.109 -1.509 RESID 36 (P): CB 35.120 35.120 32.045 3.075 RESID 38 (P): HA 4.243 4.243 4.375 -0.132 RESID 38 (P): C 179.736 179.736 178.079 1.657 RESID 38 (P): CA 66.740 66.740 65.501 1.239 RESID 38 (P): CB 31.440 31.440 31.123 0.317 RESID 39 (V): N 117.011 117.011 116.395 0.616 RESID 39 (V): HA 3.641 3.641 3.844 -0.203 RESID 39 (V): C 177.498 177.498 177.753 -0.255 RESID 39 (V): CA 65.150 65.150 65.127 0.023 RESID 39 (V): CB 32.160 32.160 30.785 1.375 RESID 39 (V): H 6.494 6.494 7.986 -1.492 RESID 40 (R): N 122.921 122.921 119.972 2.949 RESID 40 (R): HA 3.872 3.872 4.128 -0.256 RESID 40 (R): C 178.059 178.059 178.845 -0.786 RESID 40 (R): CA 59.570 59.570 59.436 0.134 RESID 40 (R): CB 30.520 30.520 30.135 0.385 RESID 40 (R): H 7.654 7.654 7.554 0.100 RESID 41 (V): N 117.659 117.659 119.661 -2.002 RESID 41 (V): HA 3.431 3.431 3.732 -0.301 RESID 41 (V): C 177.076 177.076 177.955 -0.879 RESID 41 (V): CA 66.240 66.240 66.371 -0.131 RESID 41 (V): CB 32.260 32.260 30.975 1.285 RESID 41 (V): H 8.429 8.429 7.976 0.453 RESID 42 (K): N 117.870 117.870 119.638 -1.768 RESID 42 (K): HA 3.880 3.880 4.150 -0.270 RESID 42 (K): C 177.181 177.181 178.652 -1.471 RESID 42 (K): CA 60.110 60.110 58.725 1.385 RESID 42 (K): CB 31.860 31.860 32.302 -0.442 RESID 42 (K): H 7.442 7.442 7.903 -0.461 RESID 43 (A): N 119.434 119.434 122.453 -3.019 RESID 43 (A): HA 4.117 4.117 4.139 -0.022 RESID 43 (A): C 180.745 180.745 179.943 0.802 RESID 43 (A): CA 55.110 55.110 55.134 -0.024 RESID 43 (A): CB 19.260 19.260 18.120 1.140 RESID 43 (A): H 8.244 8.244 7.849 0.395 RESID 44 (V): N 118.947 118.947 119.418 -0.471 RESID 44 (V): HA 3.450 3.450 3.659 -0.209 RESID 44 (V): C 176.874 176.874 177.373 -0.499 RESID 44 (V): CA 67.180 67.180 67.060 0.120 RESID 44 (V): CB 31.320 31.320 31.359 -0.039 RESID 44 (V): H 8.075 8.075 8.016 0.059 RESID 45 (Y): N 119.902 119.902 121.134 -1.232 RESID 45 (Y): HA 3.785 3.785 3.919 -0.134 RESID 45 (Y): C 175.250 175.250 177.305 -2.055 RESID 45 (Y): CA 61.790 61.790 61.801 -0.011 RESID 45 (Y): CB 38.770 38.770 38.130 0.640 RESID 45 (Y): H 7.826 7.826 7.760 0.066 RESID 46 (L): N 118.684 118.684 118.245 0.439 RESID 46 (L): HA 3.413 3.413 3.463 -0.050 RESID 46 (L): C 179.938 179.938 178.680 1.258 RESID 46 (L): CA 57.750 57.750 57.659 0.091 RESID 46 (L): CB 41.470 41.470 41.475 -0.005 RESID 46 (L): H 8.688 8.688 8.000 0.688 RESID 47 (F): N 120.305 120.305 119.911 0.394 RESID 47 (F): HA 3.939 3.939 3.807 0.132 RESID 47 (F): C 176.242 176.242 177.027 -0.785 RESID 47 (F): CA 60.560 60.560 61.043 -0.483 RESID 47 (F): CB 38.440 38.440 38.559 -0.119 RESID 47 (F): H 7.775 7.775 7.844 -0.069 RESID 48 (L): N 119.959 119.959 118.074 1.885 RESID 48 (L): HA 3.183 3.183 3.190 -0.007 RESID 48 (L): C 179.639 179.639 178.490 1.149 RESID 48 (L): CA 57.160 57.160 57.381 -0.221 RESID 48 (L): CB 41.200 41.200 41.074 0.126 RESID 48 (L): H 7.987 7.987 7.955 0.032 RESID 49 (V): N 121.927 121.927 120.245 1.682 RESID 49 (V): HA 3.696 3.696 3.760 -0.064 RESID 49 (V): C 181.018 181.018 179.036 1.982 RESID 49 (V): CA 65.440 65.440 65.926 -0.486 RESID 49 (V): CB 31.500 31.500 31.290 0.210 RESID 49 (V): H 7.922 7.922 7.716 0.206 RESID 50 (D): N 124.825 124.825 121.421 3.404 RESID 50 (D): HA 4.190 4.190 4.339 -0.149 RESID 50 (D): C 177.577 177.577 177.031 0.546 RESID 50 (D): CA 57.440 57.440 57.188 0.252 RESID 50 (D): CB 40.250 40.250 40.513 -0.263 RESID 50 (D): H 7.788 7.788 8.026 -0.238 RESID 51 (A): N 119.113 119.113 119.106 0.007 RESID 51 (A): HA 4.053 4.053 4.198 -0.145 RESID 51 (A): C 176.400 176.400 176.342 0.058 RESID 51 (A): CA 51.660 51.660 51.548 0.112 RESID 51 (A): CB 17.930 17.930 18.938 -1.008 RESID 51 (A): H 7.858 7.858 7.352 0.506 RESID 52 (K): N 113.679 113.679 115.058 -1.379 RESID 52 (K): HA 3.946 3.946 3.947 -0.001 RESID 52 (K): C 176.225 176.225 177.075 -0.850 RESID 52 (K): CA 56.980 56.980 57.407 -0.427 RESID 52 (K): CB 28.130 28.130 29.130 -1.000 RESID 52 (K): H 7.770 7.770 7.481 0.289 RESID 53 (Q): N 114.999 114.999 115.548 -0.549 RESID 53 (Q): HA 4.097 4.097 4.235 -0.138 RESID 53 (Q): C 175.400 175.400 176.218 -0.818 RESID 53 (Q): CA 56.290 56.290 57.702 -1.412 RESID 53 (Q): CB 30.110 30.110 29.520 0.590 RESID 53 (Q): H 8.171 8.171 8.072 0.099 RESID 54 (I): N 111.878 111.878 110.809 1.069 RESID 54 (I): HA 4.236 4.236 4.597 -0.361 RESID 54 (I): C 173.609 173.609 174.220 -0.611 RESID 54 (I): CA 58.820 58.820 58.917 -0.097 RESID 54 (I): CB 42.140 42.140 41.072 1.068 RESID 54 (I): H 6.595 6.595 7.329 -0.734 RESID 55 (A): N 127.849 127.849 122.906 4.943 RESID 55 (A): HA 4.454 4.454 4.694 -0.240 RESID 55 (A): CA 49.690 49.690 49.776 -0.086 RESID 55 (A): CB 17.520 17.520 18.421 -0.901 RESID 55 (A): H 8.311 8.311 8.410 -0.099 RESID 56 (P): HA 4.403 4.403 4.477 -0.074 RESID 56 (P): C 178.244 178.244 176.686 1.558 RESID 56 (P): CA 62.480 62.480 62.631 -0.151 RESID 56 (P): CB 31.720 31.720 32.271 -0.551 RESID 57 (L): N 123.933 123.933 123.096 0.837 RESID 57 (L): HA 4.342 4.342 4.701 -0.359 RESID 57 (L): CA 53.100 53.100 52.727 0.373 RESID 57 (L): CB 41.890 41.890 41.333 0.557 RESID 57 (L): H 8.136 8.136 8.518 -0.382 RESID 58 (P): HA 4.433 4.433 4.511 -0.078 RESID 58 (P): C 177.146 177.146 176.559 0.587 RESID 58 (P): CA 62.420 62.420 62.474 -0.054 RESID 58 (P): CB 32.150 32.150 32.910 -0.760 RESID 59 (D): N 121.433 121.433 120.033 1.400 RESID 59 (D): HA 4.229 4.229 4.415 -0.186 RESID 59 (D): CA 57.250 57.250 56.379 0.871 RESID 59 (D): CB 40.110 40.110 40.567 -0.457 RESID 59 (D): H 8.536 8.536 8.395 0.141 RESID 60 (S): HA 4.202 4.202 4.245 -0.043 RESID 60 (S): C 175.189 175.189 174.888 0.301 RESID 60 (S): CA 59.140 59.140 60.411 -1.271 RESID 60 (S): CB 62.680 62.680 63.306 -0.625 RESID 61 (K): N 121.599 121.599 120.191 1.408 RESID 61 (K): HA 4.512 4.512 4.272 0.240 RESID 61 (K): C 174.153 174.153 177.358 -3.205 RESID 61 (K): CA 54.570 54.570 55.761 -1.191 RESID 61 (K): CB 33.640 33.640 32.807 0.833 RESID 61 (K): H 7.872 7.872 7.325 0.547 RESID 62 (L): N 119.895 119.895 119.634 0.261 RESID 62 (L): HA 4.195 4.195 3.815 0.380 RESID 62 (L): C 175.233 175.233 175.171 0.062 RESID 62 (L): CA 54.070 54.070 55.337 -1.267 RESID 62 (L): CB 40.470 40.470 40.595 -0.125 RESID 62 (L): H 7.075 7.075 8.262 -1.187 RESID 63 (D): N 121.708 121.708 118.506 3.202 RESID 63 (D): HA 4.581 4.581 4.484 0.097 RESID 63 (D): CA 52.240 52.240 54.137 -1.897 RESID 63 (D): CB 42.730 42.730 42.423 0.307 RESID 63 (D): H 7.908 7.908 7.645 0.263 RESID 64 (G): C 175.347 175.347 175.130 0.217 RESID 64 (G): CA 48.060 48.060 47.410 0.651 RESID 65 (A): N 122.874 122.874 122.778 0.096 RESID 65 (A): HA 4.053 4.053 4.083 -0.030 RESID 65 (A): C 180.939 180.939 178.616 2.323 RESID 65 (A): CA 55.500 55.500 54.447 1.053 RESID 65 (A): CB 18.220 18.220 19.039 -0.819 RESID 65 (A): H 8.153 8.153 7.632 0.521 RESID 66 (N): N 118.152 118.152 117.177 0.975 RESID 66 (N): HA 4.462 4.462 3.991 0.471 RESID 66 (N): C 178.595 178.595 177.554 1.041 RESID 66 (N): CA 56.670 56.670 55.663 1.007 RESID 66 (N): CB 39.540 39.540 38.344 1.196 RESID 66 (N): H 8.283 8.283 7.478 0.805 RESID 67 (I): N 121.247 121.247 120.307 0.940 RESID 67 (I): HA 3.124 3.124 3.451 -0.327 RESID 67 (I): C 177.612 177.612 177.605 0.007 RESID 67 (I): CA 66.410 66.410 63.499 2.911 RESID 67 (I): CB 37.970 37.970 36.673 1.297 RESID 67 (I): H 8.275 8.275 8.399 -0.124 RESID 68 (K): N 118.049 118.049 119.486 -1.437 RESID 68 (K): HA 3.656 3.656 3.951 -0.295 RESID 68 (K): C 177.620 177.620 179.266 -1.646 RESID 68 (K): CA 61.490 61.490 59.890 1.600 RESID 68 (K): CB 32.330 32.330 32.230 0.100 RESID 68 (K): H 8.213 8.213 7.492 0.721 RESID 69 (H): N 116.537 116.537 118.497 -1.960 RESID 69 (H): HA 4.323 4.323 4.537 -0.214 RESID 69 (H): C 176.751 176.751 177.950 -1.199 RESID 69 (H): CA 59.570 59.570 58.650 0.920 RESID 69 (H): CB 29.700 29.700 29.339 0.361 RESID 69 (H): H 7.647 7.647 8.062 -0.415 RESID 70 (R): N 116.723 116.723 119.365 -2.642 RESID 70 (R): HA 4.064 4.064 4.131 -0.067 RESID 70 (R): C 179.701 179.701 179.095 0.606 RESID 70 (R): CA 58.210 58.210 58.856 -0.646 RESID 70 (R): CB 29.360 29.360 29.694 -0.334 RESID 70 (R): H 7.866 7.866 7.817 0.049 RESID 71 (L): N 119.613 119.613 118.513 1.100 RESID 71 (L): HA 4.199 4.199 4.215 -0.016 RESID 71 (L): C 178.226 178.226 179.003 -0.777 RESID 71 (L): CA 58.170 58.170 57.936 0.234 RESID 71 (L): CB 41.910 41.910 41.267 0.642 RESID 71 (L): H 8.388 8.388 8.118 0.270 RESID 72 (A): N 121.292 121.292 122.755 -1.463 RESID 72 (A): HA 3.918 3.918 4.123 -0.205 RESID 72 (A): C 179.113 179.113 179.766 -0.653 RESID 72 (A): CA 55.500 55.500 55.066 0.434 RESID 72 (A): CB 18.900 18.900 18.573 0.327 RESID 72 (A): H 8.411 8.411 7.941 0.470 RESID 73 (L): N 117.024 117.024 118.573 -1.549 RESID 73 (L): HA 3.918 3.918 4.241 -0.323 RESID 73 (L): C 179.710 179.710 179.173 0.537 RESID 73 (L): CA 57.870 57.870 58.744 -0.874 RESID 73 (L): CB 42.720 42.720 41.787 0.933 RESID 73 (L): H 8.106 8.106 8.054 0.052 RESID 74 (W): N 121.106 121.106 122.388 -1.282 RESID 74 (W): HA 4.360 4.360 4.281 0.079 RESID 74 (W): C 177.989 177.989 178.292 -0.303 RESID 74 (W): CA 60.570 60.570 61.610 -1.040 RESID 74 (W): CB 27.690 27.690 29.324 -1.634 RESID 74 (W): H 7.947 7.947 8.086 -0.140 RESID 75 (I): N 117.678 117.678 118.824 -1.146 RESID 75 (I): HA 3.415 3.415 3.109 0.306 RESID 75 (I): C 176.839 176.839 177.401 -0.562 RESID 75 (I): CA 59.300 59.300 62.553 -3.253 RESID 75 (I): CB 37.250 37.250 37.686 -0.436 RESID 75 (I): H 7.945 7.945 8.021 -0.076 RESID 76 (H): N 122.324 122.324 120.301 2.023 RESID 76 (H): HA 3.737 3.737 4.145 -0.408 RESID 76 (H): C 178.042 178.042 176.835 1.207 RESID 76 (H): CA 61.490 61.490 59.050 2.440 RESID 76 (H): CB 31.860 31.860 30.352 1.508 RESID 76 (H): H 8.422 8.422 8.033 0.389 RESID 77 (A): N 118.024 118.024 120.167 -2.143 RESID 77 (A): HA 3.961 3.961 4.055 -0.094 RESID 77 (A): C 177.893 177.893 178.166 -0.273 RESID 77 (A): CA 53.810 53.810 53.936 -0.126 RESID 77 (A): CB 18.620 18.620 18.633 -0.013 RESID 77 (A): H 7.552 7.552 7.630 -0.078 RESID 78 (A): N 118.242 118.242 120.626 -2.384 RESID 78 (A): HA 4.107 4.107 4.020 0.087 RESID 78 (A): C 178.165 178.165 177.894 0.271 RESID 78 (A): CA 51.990 51.990 53.004 -1.014 RESID 78 (A): CB 19.180 19.180 18.668 0.512 RESID 78 (A): H 7.040 7.040 7.320 -0.280 RESID 79 (L): N 119.780 119.780 120.312 -0.532 RESID 79 (L): HA 4.254 4.254 4.506 -0.252 RESID 79 (L): CA 53.130 53.130 52.644 0.486 RESID 79 (L): CB 41.410 41.410 41.825 -0.415 RESID 79 (L): H 7.160 7.160 7.609 -0.449 RESID 80 (P): HA 4.413 4.413 4.283 0.130 RESID 80 (P): C 176.769 176.769 177.407 -0.638 RESID 80 (P): CA 62.450 62.450 64.704 -2.254 RESID 80 (P): CB 32.310 32.310 31.977 0.333 RESID 81 (D): N 119.094 119.094 116.831 2.263 RESID 81 (D): HA 4.162 4.162 4.592 -0.430 RESID 81 (D): CA 56.610 56.610 54.435 2.175 RESID 81 (D): CB 40.460 40.460 40.703 -0.243 RESID 81 (D): H 8.403 8.403 8.459 -0.056 RESID 83 (D): HA 4.584 4.584 4.689 -0.105 RESID 83 (D): CA 53.400 53.400 54.251 -0.851 RESID 83 (D): CB 38.730 38.730 41.065 -2.335 RESID 84 (P): HA 4.365 4.365 4.369 -0.004 RESID 84 (P): C 177.462 177.462 176.541 0.921 RESID 84 (P): CA 64.600 64.600 63.494 1.106 RESID 84 (P): CB 32.600 32.600 32.353 0.247 RESID 85 (L): N 118.299 118.299 116.613 1.686 RESID 85 (L): HA 4.320 4.320 3.938 0.382 RESID 85 (L): C 176.655 176.655 175.883 0.772 RESID 85 (L): CA 54.450 54.450 55.754 -1.304 RESID 85 (L): CB 41.730 41.730 40.201 1.529 RESID 85 (L): H 9.312 9.312 8.221 1.091 N HA C CA CB H RESID 4 (T): ----- 0.326 ----- -2.527 2.449 ----- RESID 5 (A): ----- 0.033 -0.771 0.784 -0.096 ----- RESID 6 (K): -4.057 -0.136 ----- -0.315 -0.277 -0.687 RESID 7 (L): 8.170 -0.013 ----- -0.357 -0.691 0.600 RESID 9 (N): ----- -0.184 1.154 0.945 -0.353 ----- RESID 10 (E): -4.963 -0.058 -0.332 1.413 0.077 -0.271 RESID 11 (E): -1.597 -0.009 0.550 0.841 -0.072 -0.018 RESID 12 (K): 0.427 -0.084 0.800 0.480 0.674 -0.015 RESID 13 (L): 1.284 -0.056 -0.088 0.117 0.172 0.696 RESID 14 (V): -0.123 -0.231 -0.884 0.935 0.366 0.316 RESID 15 (K): -1.626 -0.124 0.367 0.674 0.467 -0.368 RESID 16 (K): -0.113 -0.186 -0.248 0.067 -0.531 -0.311 RESID 17 (A): 0.270 -0.347 0.886 0.779 0.741 1.006 RESID 18 (L): -2.577 0.138 1.677 0.270 -0.285 0.512 RESID 19 (E): 1.924 0.009 -0.148 -0.025 0.033 0.151 RESID 20 (I): 1.834 -0.190 0.358 0.109 0.173 0.354 RESID 21 (G): 2.277 ----- -1.038 0.070 ----- 1.059 RESID 22 (G): -3.596 ----- 0.748 0.578 ----- 0.166 RESID 23 (K): 1.550 0.067 0.076 0.589 -0.009 -0.267 RESID 24 (M): 0.866 -0.147 0.196 0.418 1.188 0.411 RESID 25 (A): -0.465 0.093 0.784 0.678 -0.212 0.210 RESID 26 (K): 0.229 -0.013 1.520 -0.257 -0.303 0.117 RESID 27 (M): 2.027 -0.032 -0.789 0.351 -0.354 0.253 RESID 28 (Q): -0.114 0.055 -1.604 -0.821 -0.643 -0.640 RESID 29 (G): 0.841 ----- 1.265 0.773 ----- -0.031 RESID 30 (F): 1.543 -0.230 ----- 0.413 -3.036 0.330 RESID 31 (D): ----- -0.209 -0.026 -1.142 -0.389 ----- RESID 32 (L): -3.189 -0.127 ----- -0.707 -0.885 -0.177 RESID 34 (Q): ----- -0.263 -2.822 -2.768 1.684 ----- RESID 35 (S): -5.678 -0.109 ----- -5.013 2.813 -0.940 RESID 36 (P): ----- 0.597 ----- -1.509 3.075 ----- RESID 38 (P): ----- -0.132 1.657 1.239 0.317 ----- RESID 39 (V): 0.616 -0.203 -0.255 0.023 1.375 -1.492 RESID 40 (R): 2.949 -0.256 -0.786 0.134 0.385 0.100 RESID 41 (V): -2.002 -0.301 -0.879 -0.131 1.285 0.453 RESID 42 (K): -1.768 -0.270 -1.471 1.385 -0.442 -0.461 RESID 43 (A): -3.019 -0.022 0.802 -0.024 1.140 0.395 RESID 44 (V): -0.471 -0.209 -0.499 0.120 -0.039 0.059 RESID 45 (Y): -1.232 -0.134 -2.055 -0.011 0.640 0.066 RESID 46 (L): 0.439 -0.050 1.258 0.091 -0.005 0.688 RESID 47 (F): 0.394 0.132 -0.785 -0.483 -0.119 -0.069 RESID 48 (L): 1.885 -0.007 1.149 -0.221 0.126 0.032 RESID 49 (V): 1.682 -0.064 1.982 -0.486 0.210 0.206 RESID 50 (D): 3.404 -0.149 0.546 0.252 -0.263 -0.238 RESID 51 (A): 0.007 -0.145 0.058 0.112 -1.008 0.506 RESID 52 (K): -1.379 -0.001 -0.850 -0.427 -1.000 0.289 RESID 53 (Q): -0.549 -0.138 -0.818 -1.412 0.590 0.099 RESID 54 (I): 1.069 -0.361 -0.611 -0.097 1.068 -0.734 RESID 55 (A): 4.943 -0.240 ----- -0.086 -0.901 -0.099 RESID 56 (P): ----- -0.074 1.558 -0.151 -0.551 ----- RESID 57 (L): 0.837 -0.359 ----- 0.373 0.557 -0.382 RESID 58 (P): ----- -0.078 0.587 -0.054 -0.760 ----- RESID 59 (D): 1.400 -0.186 ----- 0.871 -0.457 0.141 RESID 60 (S): ----- -0.043 0.301 -1.271 -0.625 ----- RESID 61 (K): 1.408 0.240 -3.205 -1.191 0.833 0.547 RESID 62 (L): 0.261 0.380 0.062 -1.267 -0.125 -1.187 RESID 63 (D): 3.202 0.097 ----- -1.897 0.307 0.263 RESID 64 (G): ----- ----- 0.217 0.651 ----- ----- RESID 65 (A): 0.096 -0.030 2.323 1.053 -0.819 0.521 RESID 66 (N): 0.975 0.471 1.041 1.007 1.196 0.805 RESID 67 (I): 0.940 -0.327 0.007 2.911 1.297 -0.124 RESID 68 (K): -1.437 -0.295 -1.646 1.600 0.100 0.721 RESID 69 (H): -1.960 -0.214 -1.199 0.920 0.361 -0.415 RESID 70 (R): -2.642 -0.067 0.606 -0.646 -0.334 0.049 RESID 71 (L): 1.100 -0.016 -0.777 0.234 0.642 0.270 RESID 72 (A): -1.463 -0.205 -0.653 0.434 0.327 0.470 RESID 73 (L): -1.549 -0.323 0.537 -0.874 0.933 0.052 RESID 74 (W): -1.282 0.079 -0.303 -1.040 -1.634 -0.140 RESID 75 (I): -1.146 0.306 -0.562 -3.253 -0.436 -0.076 RESID 76 (H): 2.023 -0.408 1.207 2.440 1.508 0.389 RESID 77 (A): -2.143 -0.094 -0.273 -0.126 -0.013 -0.078 RESID 78 (A): -2.384 0.087 0.271 -1.014 0.512 -0.280 RESID 79 (L): -0.532 -0.252 ----- 0.486 -0.415 -0.449 RESID 80 (P): ----- 0.130 -0.638 -2.254 0.333 ----- RESID 81 (D): 2.263 -0.430 ----- 2.175 -0.243 -0.056 RESID 83 (D): ----- -0.105 ----- -0.851 -2.335 ----- RESID 84 (P): ----- -0.004 0.921 1.106 0.247 ----- RESID 85 (L): 1.686 0.382 0.772 -1.304 1.529 1.091 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 64 Average Difference: -0.028 +/- 2.302 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 83 Average Difference: 0.052 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 64 Average Difference: -0.019 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 79 Average Difference: 0.084 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 75 Average Difference: -0.155 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 64 Average Difference: -0.069 +/- 0.498 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.307 4.307 4.097 0.210 RESID 3 (K): CA 56.870 56.870 56.522 0.348 RESID 3 (K): CB 32.870 32.870 31.114 1.756 RESID 4 (T): HA 4.217 4.217 4.110 0.107 RESID 4 (T): CA 61.800 61.800 64.238 -2.438 RESID 4 (T): CB 70.020 70.020 68.971 1.049 RESID 5 (A): HA 4.205 4.205 4.508 -0.303 RESID 5 (A): C 177.085 177.085 176.903 0.182 RESID 5 (A): CA 52.940 52.940 52.013 0.927 RESID 5 (A): CB 19.350 19.350 18.881 0.469 RESID 6 (K): N 120.316 120.316 114.897 5.419 RESID 6 (K): HA 4.243 4.243 4.033 0.210 RESID 6 (K): CA 56.140 56.140 58.426 -2.286 RESID 6 (K): CB 33.290 33.290 31.162 2.128 RESID 6 (K): H 8.035 8.035 7.933 0.102 RESID 7 (L): N 124.900 124.900 119.570 5.330 RESID 7 (L): HA 4.253 4.253 3.954 0.299 RESID 7 (L): CA 54.870 54.870 55.252 -0.382 RESID 7 (L): CB 42.380 42.380 43.053 -0.673 RESID 7 (L): H 8.782 8.782 8.021 0.761 RESID 9 (N): HA 4.706 4.706 4.491 0.215 RESID 9 (N): C 175.856 175.856 176.064 -0.208 RESID 9 (N): CA 53.800 53.800 53.686 0.114 RESID 9 (N): CB 38.010 38.010 38.158 -0.148 RESID 10 (E): N 119.396 119.396 124.223 -4.827 RESID 10 (E): HA 3.655 3.655 3.871 -0.216 RESID 10 (E): C 177.454 177.454 177.362 0.092 RESID 10 (E): CA 61.660 61.660 59.026 2.634 RESID 10 (E): CB 29.900 29.900 29.795 0.105 RESID 10 (E): H 7.922 7.922 8.812 -0.890 RESID 11 (E): N 117.048 117.048 119.626 -2.578 RESID 11 (E): HA 3.991 3.991 3.957 0.034 RESID 11 (E): C 179.727 179.727 178.828 0.899 RESID 11 (E): CA 60.120 60.120 59.546 0.574 RESID 11 (E): CB 29.020 29.020 29.342 -0.322 RESID 11 (E): H 8.725 8.725 8.341 0.384 RESID 12 (K): N 118.908 118.908 117.722 1.186 RESID 12 (K): HA 4.014 4.014 4.072 -0.058 RESID 12 (K): C 179.947 179.947 179.134 0.813 RESID 12 (K): CA 59.570 59.570 58.647 0.923 RESID 12 (K): CB 32.960 32.960 31.911 1.049 RESID 12 (K): H 7.659 7.659 7.695 -0.036 RESID 13 (L): N 121.257 121.257 119.596 1.661 RESID 13 (L): HA 4.019 4.019 4.115 -0.096 RESID 13 (L): C 178.691 178.691 179.145 -0.454 RESID 13 (L): CA 58.040 58.040 58.024 0.016 RESID 13 (L): CB 41.460 41.460 41.570 -0.110 RESID 13 (L): H 8.094 8.094 7.337 0.757 RESID 14 (V): N 120.164 120.164 120.524 -0.360 RESID 14 (V): HA 3.388 3.388 3.510 -0.122 RESID 14 (V): C 177.550 177.550 178.229 -0.679 RESID 14 (V): CA 67.610 67.610 67.082 0.528 RESID 14 (V): CB 31.250 31.250 31.366 -0.116 RESID 14 (V): H 8.730 8.730 8.434 0.296 RESID 15 (K): N 117.870 117.870 119.759 -1.889 RESID 15 (K): HA 3.882 3.882 3.931 -0.049 RESID 15 (K): C 179.385 179.385 179.078 0.307 RESID 15 (K): CA 60.530 60.530 60.018 0.512 RESID 15 (K): CB 32.570 32.570 32.187 0.383 RESID 15 (K): H 7.573 7.573 7.891 -0.318 RESID 16 (K): N 119.844 119.844 119.186 0.658 RESID 16 (K): HA 4.219 4.219 4.379 -0.160 RESID 16 (K): C 178.033 178.033 178.510 -0.477 RESID 16 (K): CA 58.240 58.240 58.182 0.058 RESID 16 (K): CB 31.580 31.580 32.133 -0.553 RESID 16 (K): H 7.686 7.686 7.894 -0.208 RESID 17 (A): N 122.170 122.170 122.235 -0.065 RESID 17 (A): HA 4.217 4.217 4.520 -0.303 RESID 17 (A): C 180.658 180.658 179.858 0.800 RESID 17 (A): CA 55.640 55.640 55.114 0.526 RESID 17 (A): CB 19.320 19.320 18.563 0.757 RESID 17 (A): H 8.899 8.899 7.892 1.007 RESID 18 (L): N 116.351 116.351 118.607 -2.256 RESID 18 (L): HA 4.084 4.084 3.983 0.101 RESID 18 (L): C 180.429 180.429 178.782 1.647 RESID 18 (L): CA 57.930 57.930 57.525 0.405 RESID 18 (L): CB 41.210 41.210 41.604 -0.394 RESID 18 (L): H 8.572 8.572 8.063 0.509 RESID 19 (E): N 121.497 121.497 119.689 1.808 RESID 19 (E): HA 4.068 4.068 4.047 0.021 RESID 19 (E): C 179.411 179.411 179.587 -0.176 RESID 19 (E): CA 59.500 59.500 59.537 -0.037 RESID 19 (E): CB 29.740 29.740 29.704 0.036 RESID 19 (E): H 7.889 7.889 7.836 0.053 RESID 20 (I): N 120.536 120.536 119.004 1.532 RESID 20 (I): HA 3.859 3.859 4.004 -0.145 RESID 20 (I): C 179.227 179.227 178.793 0.434 RESID 20 (I): CA 63.780 63.780 63.924 -0.144 RESID 20 (I): CB 37.140 37.140 37.001 0.140 RESID 20 (I): H 8.805 8.805 8.621 0.184 RESID 21 (G): N 109.481 109.481 106.806 2.675 RESID 21 (G): C 175.075 175.075 176.233 -1.158 RESID 21 (G): CA 47.470 47.470 47.352 0.118 RESID 21 (G): H 9.513 9.513 8.403 1.110 RESID 22 (G): N 106.770 106.770 110.293 -3.523 RESID 22 (G): C 176.462 176.462 175.763 0.699 RESID 22 (G): CA 47.070 47.070 46.664 0.406 RESID 22 (G): H 7.967 7.967 7.880 0.087 RESID 23 (K): N 123.825 123.825 121.636 2.189 RESID 23 (K): HA 4.082 4.082 4.120 -0.038 RESID 23 (K): C 178.928 178.928 178.684 0.244 RESID 23 (K): CA 59.680 59.680 58.558 1.122 RESID 23 (K): CB 32.070 32.070 31.818 0.252 RESID 23 (K): H 7.718 7.718 7.973 -0.255 RESID 24 (M): N 120.113 120.113 119.940 0.173 RESID 24 (M): HA 4.030 4.030 4.186 -0.156 RESID 24 (M): C 178.340 178.340 178.019 0.321 RESID 24 (M): CA 59.510 59.510 59.478 0.032 RESID 24 (M): CB 33.840 33.840 32.718 1.121 RESID 24 (M): H 8.337 8.337 8.401 -0.064 RESID 25 (A): N 120.985 120.985 120.945 0.040 RESID 25 (A): HA 3.186 3.186 3.375 -0.189 RESID 25 (A): C 179.885 179.885 179.150 0.735 RESID 25 (A): CA 55.440 55.440 54.778 0.662 RESID 25 (A): CB 16.990 16.990 17.322 -0.332 RESID 25 (A): H 7.698 7.698 7.434 0.264 RESID 26 (K): N 119.895 119.895 119.717 0.178 RESID 26 (K): HA 4.148 4.148 4.276 -0.128 RESID 26 (K): C 181.263 181.263 179.757 1.506 RESID 26 (K): CA 58.890 58.890 59.199 -0.309 RESID 26 (K): CB 32.060 32.060 32.339 -0.279 RESID 26 (K): H 7.826 7.826 7.834 -0.008 RESID 27 (M): N 119.293 119.293 118.222 1.071 RESID 27 (M): HA 4.203 4.203 4.212 -0.009 RESID 27 (M): C 177.708 177.708 178.454 -0.746 RESID 27 (M): CA 58.470 58.470 58.150 0.320 RESID 27 (M): CB 32.330 32.330 32.635 -0.305 RESID 27 (M): H 8.154 8.154 7.870 0.284 RESID 28 (Q): N 116.076 116.076 116.570 -0.494 RESID 28 (Q): HA 4.390 4.390 4.374 0.016 RESID 28 (Q): C 175.364 175.364 176.680 -1.316 RESID 28 (Q): CA 55.610 55.610 56.643 -1.033 RESID 28 (Q): CB 29.260 29.260 29.402 -0.142 RESID 28 (Q): H 7.419 7.419 7.917 -0.498 RESID 29 (G): N 106.674 106.674 106.033 0.641 RESID 29 (G): C 174.021 174.021 172.893 1.128 RESID 29 (G): CA 45.490 45.490 44.673 0.817 RESID 29 (G): H 7.737 7.737 7.681 0.056 RESID 30 (F): N 120.626 120.626 118.926 1.700 RESID 30 (F): HA 4.555 4.555 4.835 -0.280 RESID 30 (F): CA 57.080 57.080 56.372 0.708 RESID 30 (F): CB 39.900 39.900 42.739 -2.839 RESID 30 (F): H 8.084 8.084 7.676 0.408 RESID 31 (D): HA 4.640 4.640 4.822 -0.182 RESID 31 (D): C 174.873 174.873 174.368 0.505 RESID 31 (D): CA 53.150 53.150 53.521 -0.371 RESID 31 (D): CB 41.020 41.020 40.416 0.604 RESID 32 (L): N 123.295 123.295 123.620 -0.325 RESID 32 (L): HA 4.532 4.532 4.543 -0.011 RESID 32 (L): CA 52.330 52.330 52.618 -0.288 RESID 32 (L): CB 40.880 40.880 41.633 -0.753 RESID 32 (L): H 8.122 8.122 8.149 -0.027 RESID 34 (Q): HA 4.089 4.089 4.072 0.017 RESID 34 (Q): C 175.224 175.224 177.710 -2.486 RESID 34 (Q): CA 55.610 55.610 58.596 -2.986 RESID 34 (Q): CB 30.150 30.150 28.765 1.385 RESID 35 (S): N 111.628 111.628 115.554 -3.926 RESID 35 (S): HA 4.291 4.291 4.343 -0.052 RESID 35 (S): CA 56.170 56.170 61.078 -4.908 RESID 35 (S): CB 63.830 63.830 61.519 2.311 RESID 35 (S): H 7.546 7.546 8.405 -0.859 RESID 36 (P): HA 4.937 4.937 4.322 0.615 RESID 36 (P): CA 62.600 62.600 64.322 -1.722 RESID 36 (P): CB 35.120 35.120 31.947 3.173 RESID 38 (P): HA 4.243 4.243 4.392 -0.149 RESID 38 (P): C 179.736 179.736 178.182 1.554 RESID 38 (P): CA 66.740 66.740 65.570 1.170 RESID 38 (P): CB 31.440 31.440 31.184 0.256 RESID 39 (V): N 117.011 117.011 114.471 2.540 RESID 39 (V): HA 3.641 3.641 3.970 -0.329 RESID 39 (V): C 177.498 177.498 177.651 -0.153 RESID 39 (V): CA 65.150 65.150 65.232 -0.082 RESID 39 (V): CB 32.160 32.160 30.852 1.308 RESID 39 (V): H 6.494 6.494 8.185 -1.691 RESID 40 (R): N 122.921 122.921 120.999 1.922 RESID 40 (R): HA 3.872 3.872 4.042 -0.170 RESID 40 (R): C 178.059 178.059 178.787 -0.728 RESID 40 (R): CA 59.570 59.570 59.404 0.166 RESID 40 (R): CB 30.520 30.520 29.857 0.663 RESID 40 (R): H 7.654 7.654 7.445 0.209 RESID 41 (V): N 117.659 117.659 119.583 -1.924 RESID 41 (V): HA 3.431 3.431 3.704 -0.273 RESID 41 (V): C 177.076 177.076 177.744 -0.668 RESID 41 (V): CA 66.240 66.240 66.500 -0.260 RESID 41 (V): CB 32.260 32.260 30.948 1.312 RESID 41 (V): H 8.429 8.429 7.575 0.854 RESID 42 (K): N 117.870 117.870 119.626 -1.756 RESID 42 (K): HA 3.880 3.880 4.114 -0.234 RESID 42 (K): C 177.181 177.181 178.700 -1.519 RESID 42 (K): CA 60.110 60.110 58.785 1.325 RESID 42 (K): CB 31.860 31.860 32.251 -0.391 RESID 42 (K): H 7.442 7.442 7.604 -0.162 RESID 43 (A): N 119.434 119.434 122.678 -3.244 RESID 43 (A): HA 4.117 4.117 4.154 -0.037 RESID 43 (A): C 180.745 180.745 179.904 0.841 RESID 43 (A): CA 55.110 55.110 55.118 -0.008 RESID 43 (A): CB 19.260 19.260 18.215 1.045 RESID 43 (A): H 8.244 8.244 7.762 0.482 RESID 44 (V): N 118.947 118.947 119.289 -0.342 RESID 44 (V): HA 3.450 3.450 3.594 -0.144 RESID 44 (V): C 176.874 176.874 177.517 -0.643 RESID 44 (V): CA 67.180 67.180 66.823 0.356 RESID 44 (V): CB 31.320 31.320 31.747 -0.427 RESID 44 (V): H 8.075 8.075 8.158 -0.083 RESID 45 (Y): N 119.902 119.902 121.077 -1.175 RESID 45 (Y): HA 3.785 3.785 3.956 -0.171 RESID 45 (Y): C 175.250 175.250 177.232 -1.982 RESID 45 (Y): CA 61.790 61.790 61.795 -0.005 RESID 45 (Y): CB 38.770 38.770 38.243 0.527 RESID 45 (Y): H 7.826 7.826 7.846 -0.020 RESID 46 (L): N 118.684 118.684 118.236 0.448 RESID 46 (L): HA 3.413 3.413 3.543 -0.130 RESID 46 (L): C 179.938 179.938 178.849 1.089 RESID 46 (L): CA 57.750 57.750 57.587 0.162 RESID 46 (L): CB 41.470 41.470 41.566 -0.096 RESID 46 (L): H 8.688 8.688 7.983 0.705 RESID 47 (F): N 120.305 120.305 119.960 0.345 RESID 47 (F): HA 3.939 3.939 3.890 0.049 RESID 47 (F): C 176.242 176.242 177.055 -0.813 RESID 47 (F): CA 60.560 60.560 61.253 -0.693 RESID 47 (F): CB 38.440 38.440 38.774 -0.334 RESID 47 (F): H 7.775 7.775 7.941 -0.166 RESID 48 (L): N 119.959 119.959 118.610 1.349 RESID 48 (L): HA 3.183 3.183 3.267 -0.084 RESID 48 (L): C 179.639 179.639 178.430 1.209 RESID 48 (L): CA 57.160 57.160 57.467 -0.307 RESID 48 (L): CB 41.200 41.200 41.212 -0.012 RESID 48 (L): H 7.987 7.987 7.836 0.151 RESID 49 (V): N 121.927 121.927 119.483 2.444 RESID 49 (V): HA 3.696 3.696 3.732 -0.036 RESID 49 (V): C 181.018 181.018 178.320 2.698 RESID 49 (V): CA 65.440 65.440 65.988 -0.548 RESID 49 (V): CB 31.500 31.500 31.380 0.120 RESID 49 (V): H 7.922 7.922 7.834 0.088 RESID 50 (D): N 124.825 124.825 119.961 4.864 RESID 50 (D): HA 4.190 4.190 4.247 -0.057 RESID 50 (D): C 177.577 177.577 176.887 0.690 RESID 50 (D): CA 57.440 57.440 56.870 0.570 RESID 50 (D): CB 40.250 40.250 41.013 -0.763 RESID 50 (D): H 7.788 7.788 7.795 -0.007 RESID 51 (A): N 119.113 119.113 117.972 1.141 RESID 51 (A): HA 4.053 4.053 4.116 -0.063 RESID 51 (A): C 176.400 176.400 176.631 -0.231 RESID 51 (A): CA 51.660 51.660 52.139 -0.479 RESID 51 (A): CB 17.930 17.930 18.749 -0.819 RESID 51 (A): H 7.858 7.858 7.275 0.583 RESID 52 (K): N 113.679 113.679 114.425 -0.746 RESID 52 (K): HA 3.946 3.946 3.958 -0.012 RESID 52 (K): C 176.225 176.225 177.095 -0.870 RESID 52 (K): CA 56.980 56.980 57.311 -0.331 RESID 52 (K): CB 28.130 28.130 28.989 -0.860 RESID 52 (K): H 7.770 7.770 7.192 0.578 RESID 53 (Q): N 114.999 114.999 115.602 -0.603 RESID 53 (Q): HA 4.097 4.097 4.167 -0.070 RESID 53 (Q): C 175.400 175.400 176.301 -0.901 RESID 53 (Q): CA 56.290 56.290 57.799 -1.509 RESID 53 (Q): CB 30.110 30.110 29.407 0.703 RESID 53 (Q): H 8.171 8.171 8.008 0.163 RESID 54 (I): N 111.878 111.878 110.655 1.223 RESID 54 (I): HA 4.236 4.236 4.568 -0.332 RESID 54 (I): C 173.609 173.609 174.209 -0.600 RESID 54 (I): CA 58.820 58.820 58.872 -0.052 RESID 54 (I): CB 42.140 42.140 41.096 1.044 RESID 54 (I): H 6.595 6.595 7.212 -0.617 RESID 55 (A): N 127.849 127.849 123.118 4.731 RESID 55 (A): HA 4.454 4.454 4.657 -0.203 RESID 55 (A): CA 49.690 49.690 49.863 -0.173 RESID 55 (A): CB 17.520 17.520 18.335 -0.815 RESID 55 (A): H 8.311 8.311 8.389 -0.078 RESID 56 (P): HA 4.403 4.403 4.430 -0.027 RESID 56 (P): C 178.244 178.244 176.617 1.627 RESID 56 (P): CA 62.480 62.480 62.739 -0.259 RESID 56 (P): CB 31.720 31.720 32.506 -0.786 RESID 57 (L): N 123.933 123.933 120.806 3.127 RESID 57 (L): HA 4.342 4.342 4.854 -0.512 RESID 57 (L): CA 53.100 53.100 52.313 0.787 RESID 57 (L): CB 41.890 41.890 42.329 -0.439 RESID 57 (L): H 8.136 8.136 8.463 -0.327 RESID 58 (P): HA 4.433 4.433 4.461 -0.028 RESID 58 (P): C 177.146 177.146 177.079 0.067 RESID 58 (P): CA 62.420 62.420 62.314 0.106 RESID 58 (P): CB 32.150 32.150 32.599 -0.449 RESID 59 (D): N 121.433 121.433 120.079 1.354 RESID 59 (D): HA 4.229 4.229 4.317 -0.088 RESID 59 (D): CA 57.250 57.250 57.106 0.144 RESID 59 (D): CB 40.110 40.110 40.657 -0.547 RESID 59 (D): H 8.536 8.536 8.634 -0.098 RESID 60 (S): HA 4.202 4.202 4.315 -0.113 RESID 60 (S): C 175.189 175.189 175.099 0.090 RESID 60 (S): CA 59.140 59.140 60.634 -1.494 RESID 60 (S): CB 62.680 62.680 62.926 -0.246 RESID 61 (K): N 121.599 121.599 119.618 1.981 RESID 61 (K): HA 4.512 4.512 4.477 0.035 RESID 61 (K): C 174.153 174.153 175.123 -0.970 RESID 61 (K): CA 54.570 54.570 54.923 -0.353 RESID 61 (K): CB 33.640 33.640 33.191 0.449 RESID 61 (K): H 7.872 7.872 7.483 0.389 RESID 62 (L): N 119.895 119.895 122.833 -2.938 RESID 62 (L): HA 4.195 4.195 4.392 -0.197 RESID 62 (L): C 175.233 175.233 175.463 -0.230 RESID 62 (L): CA 54.070 54.070 54.260 -0.190 RESID 62 (L): CB 40.470 40.470 40.415 0.055 RESID 62 (L): H 7.075 7.075 7.315 -0.240 RESID 63 (D): N 121.708 121.708 123.627 -1.919 RESID 63 (D): HA 4.581 4.581 4.840 -0.259 RESID 63 (D): CA 52.240 52.240 53.047 -0.807 RESID 63 (D): CB 42.730 42.730 44.207 -1.477 RESID 63 (D): H 7.908 7.908 7.754 0.154 RESID 64 (G): C 175.347 175.347 175.509 -0.162 RESID 64 (G): CA 48.060 48.060 47.425 0.635 RESID 65 (A): N 122.874 122.874 124.042 -1.168 RESID 65 (A): HA 4.053 4.053 3.995 0.058 RESID 65 (A): C 180.939 180.939 179.427 1.512 RESID 65 (A): CA 55.500 55.500 54.925 0.575 RESID 65 (A): CB 18.220 18.220 18.686 -0.466 RESID 65 (A): H 8.153 8.153 7.941 0.212 RESID 66 (N): N 118.152 118.152 116.930 1.222 RESID 66 (N): HA 4.462 4.462 4.519 -0.057 RESID 66 (N): C 178.595 178.595 177.627 0.968 RESID 66 (N): CA 56.670 56.670 55.552 1.118 RESID 66 (N): CB 39.540 39.540 38.078 1.462 RESID 66 (N): H 8.283 8.283 7.666 0.617 RESID 67 (I): N 121.247 121.247 121.521 -0.274 RESID 67 (I): HA 3.124 3.124 3.401 -0.277 RESID 67 (I): C 177.612 177.612 177.594 0.018 RESID 67 (I): CA 66.410 66.410 63.639 2.771 RESID 67 (I): CB 37.970 37.970 36.638 1.332 RESID 67 (I): H 8.275 8.275 8.417 -0.142 RESID 68 (K): N 118.049 118.049 118.734 -0.685 RESID 68 (K): HA 3.656 3.656 3.963 -0.307 RESID 68 (K): C 177.620 177.620 179.307 -1.687 RESID 68 (K): CA 61.490 61.490 59.774 1.716 RESID 68 (K): CB 32.330 32.330 32.100 0.230 RESID 68 (K): H 8.213 8.213 8.125 0.088 RESID 69 (H): N 116.537 116.537 119.058 -2.521 RESID 69 (H): HA 4.323 4.323 4.493 -0.170 RESID 69 (H): C 176.751 176.751 177.441 -0.690 RESID 69 (H): CA 59.570 59.570 59.566 0.003 RESID 69 (H): CB 29.700 29.700 30.311 -0.611 RESID 69 (H): H 7.647 7.647 7.854 -0.207 RESID 70 (R): N 116.723 116.723 119.306 -2.583 RESID 70 (R): HA 4.064 4.064 4.080 -0.016 RESID 70 (R): C 179.701 179.701 179.065 0.636 RESID 70 (R): CA 58.210 58.210 58.784 -0.574 RESID 70 (R): CB 29.360 29.360 29.854 -0.494 RESID 70 (R): H 7.866 7.866 7.945 -0.079 RESID 71 (L): N 119.613 119.613 118.386 1.227 RESID 71 (L): HA 4.199 4.199 4.269 -0.070 RESID 71 (L): C 178.226 178.226 178.844 -0.618 RESID 71 (L): CA 58.170 58.170 57.714 0.456 RESID 71 (L): CB 41.910 41.910 41.209 0.701 RESID 71 (L): H 8.388 8.388 8.163 0.225 RESID 72 (A): N 121.292 121.292 123.249 -1.957 RESID 72 (A): HA 3.918 3.918 4.066 -0.148 RESID 72 (A): C 179.113 179.113 179.647 -0.534 RESID 72 (A): CA 55.500 55.500 55.120 0.380 RESID 72 (A): CB 18.900 18.900 18.424 0.476 RESID 72 (A): H 8.411 8.411 7.941 0.470 RESID 73 (L): N 117.024 117.024 117.847 -0.823 RESID 73 (L): HA 3.918 3.918 4.187 -0.269 RESID 73 (L): C 179.710 179.710 179.241 0.469 RESID 73 (L): CA 57.870 57.870 58.404 -0.534 RESID 73 (L): CB 42.720 42.720 41.611 1.109 RESID 73 (L): H 8.106 8.106 7.755 0.351 RESID 74 (W): N 121.106 121.106 122.481 -1.375 RESID 74 (W): HA 4.360 4.360 4.259 0.101 RESID 74 (W): C 177.989 177.989 178.194 -0.205 RESID 74 (W): CA 60.570 60.570 61.624 -1.054 RESID 74 (W): CB 27.690 27.690 29.337 -1.647 RESID 74 (W): H 7.947 7.947 8.061 -0.114 RESID 75 (I): N 117.678 117.678 119.193 -1.515 RESID 75 (I): HA 3.415 3.415 3.040 0.375 RESID 75 (I): C 176.839 176.839 176.948 -0.109 RESID 75 (I): CA 59.300 59.300 62.033 -2.733 RESID 75 (I): CB 37.250 37.250 37.629 -0.379 RESID 75 (I): H 7.945 7.945 8.096 -0.151 RESID 76 (H): N 122.324 122.324 120.045 2.279 RESID 76 (H): HA 3.737 3.737 4.185 -0.448 RESID 76 (H): C 178.042 178.042 176.618 1.424 RESID 76 (H): CA 61.490 61.490 59.453 2.037 RESID 76 (H): CB 31.860 31.860 30.377 1.483 RESID 76 (H): H 8.422 8.422 8.032 0.390 RESID 77 (A): N 118.024 118.024 119.725 -1.701 RESID 77 (A): HA 3.961 3.961 4.150 -0.189 RESID 77 (A): C 177.893 177.893 178.112 -0.219 RESID 77 (A): CA 53.810 53.810 53.453 0.357 RESID 77 (A): CB 18.620 18.620 18.553 0.067 RESID 77 (A): H 7.552 7.552 7.590 -0.038 RESID 78 (A): N 118.242 118.242 120.595 -2.353 RESID 78 (A): HA 4.107 4.107 4.050 0.057 RESID 78 (A): C 178.165 178.165 178.081 0.084 RESID 78 (A): CA 51.990 51.990 52.666 -0.676 RESID 78 (A): CB 19.180 19.180 18.578 0.602 RESID 78 (A): H 7.040 7.040 7.276 -0.236 RESID 79 (L): N 119.780 119.780 120.281 -0.501 RESID 79 (L): HA 4.254 4.254 4.308 -0.054 RESID 79 (L): CA 53.130 53.130 53.177 -0.047 RESID 79 (L): CB 41.410 41.410 41.514 -0.104 RESID 79 (L): H 7.160 7.160 7.500 -0.340 RESID 80 (P): HA 4.413 4.413 4.128 0.284 RESID 80 (P): C 176.769 176.769 177.517 -0.748 RESID 80 (P): CA 62.450 62.450 65.632 -3.182 RESID 80 (P): CB 32.310 32.310 31.957 0.353 RESID 81 (D): N 119.094 119.094 114.626 4.468 RESID 81 (D): HA 4.162 4.162 4.699 -0.537 RESID 81 (D): CA 56.610 56.610 54.175 2.435 RESID 81 (D): CB 40.460 40.460 40.923 -0.463 RESID 81 (D): H 8.403 8.403 8.013 0.390 RESID 83 (D): HA 4.584 4.584 4.583 0.001 RESID 83 (D): CA 53.400 53.400 54.496 -1.096 RESID 83 (D): CB 38.730 38.730 41.079 -2.349 RESID 84 (P): HA 4.365 4.365 4.471 -0.106 RESID 84 (P): C 177.462 177.462 176.168 1.294 RESID 84 (P): CA 64.600 64.600 63.387 1.213 RESID 84 (P): CB 32.600 32.600 32.542 0.058 RESID 85 (L): N 118.299 118.299 117.350 0.949 RESID 85 (L): HA 4.320 4.320 3.956 0.364 RESID 85 (L): C 176.655 176.655 176.222 0.433 RESID 85 (L): CA 54.450 54.450 55.354 -0.904 RESID 85 (L): CB 41.730 41.730 39.678 2.052 RESID 85 (L): H 9.312 9.312 7.949 1.363 N HA C CA CB H RESID 4 (T): ----- 0.107 ----- -2.438 1.049 ----- RESID 5 (A): ----- -0.303 0.182 0.927 0.469 ----- RESID 6 (K): 5.419 0.210 ----- -2.286 2.128 0.102 RESID 7 (L): 5.330 0.299 ----- -0.382 -0.673 0.761 RESID 9 (N): ----- 0.215 -0.208 0.114 -0.148 ----- RESID 10 (E): -4.827 -0.216 0.092 2.634 0.105 -0.890 RESID 11 (E): -2.578 0.034 0.899 0.574 -0.322 0.384 RESID 12 (K): 1.186 -0.058 0.813 0.923 1.049 -0.036 RESID 13 (L): 1.661 -0.096 -0.454 0.016 -0.110 0.757 RESID 14 (V): -0.360 -0.122 -0.679 0.528 -0.116 0.296 RESID 15 (K): -1.889 -0.049 0.307 0.512 0.383 -0.318 RESID 16 (K): 0.658 -0.160 -0.477 0.058 -0.553 -0.208 RESID 17 (A): -0.065 -0.303 0.800 0.526 0.757 1.007 RESID 18 (L): -2.256 0.101 1.647 0.405 -0.394 0.509 RESID 19 (E): 1.808 0.021 -0.176 -0.037 0.036 0.053 RESID 20 (I): 1.532 -0.145 0.434 -0.144 0.140 0.184 RESID 21 (G): 2.675 ----- -1.158 0.118 ----- 1.110 RESID 22 (G): -3.523 ----- 0.699 0.406 ----- 0.087 RESID 23 (K): 2.189 -0.038 0.244 1.122 0.252 -0.255 RESID 24 (M): 0.173 -0.156 0.321 0.032 1.121 -0.064 RESID 25 (A): 0.040 -0.189 0.735 0.662 -0.332 0.264 RESID 26 (K): 0.178 -0.128 1.506 -0.309 -0.279 -0.008 RESID 27 (M): 1.071 -0.009 -0.746 0.320 -0.305 0.284 RESID 28 (Q): -0.494 0.016 -1.316 -1.033 -0.142 -0.498 RESID 29 (G): 0.641 ----- 1.128 0.817 ----- 0.056 RESID 30 (F): 1.700 -0.280 ----- 0.708 -2.839 0.408 RESID 31 (D): ----- -0.182 0.505 -0.371 0.604 ----- RESID 32 (L): -0.325 -0.011 ----- -0.288 -0.753 -0.027 RESID 34 (Q): ----- 0.017 -2.486 -2.986 1.385 ----- RESID 35 (S): -3.926 -0.052 ----- -4.908 2.311 -0.859 RESID 36 (P): ----- 0.615 ----- -1.722 3.173 ----- RESID 38 (P): ----- -0.149 1.554 1.170 0.256 ----- RESID 39 (V): 2.540 -0.329 -0.153 -0.082 1.308 -1.691 RESID 40 (R): 1.922 -0.170 -0.728 0.166 0.663 0.209 RESID 41 (V): -1.924 -0.273 -0.668 -0.260 1.312 0.854 RESID 42 (K): -1.756 -0.234 -1.519 1.325 -0.391 -0.162 RESID 43 (A): -3.244 -0.037 0.841 -0.008 1.045 0.482 RESID 44 (V): -0.342 -0.144 -0.643 0.356 -0.427 -0.083 RESID 45 (Y): -1.175 -0.171 -1.982 -0.005 0.527 -0.020 RESID 46 (L): 0.448 -0.130 1.089 0.162 -0.096 0.705 RESID 47 (F): 0.345 0.049 -0.813 -0.693 -0.334 -0.166 RESID 48 (L): 1.349 -0.084 1.209 -0.307 -0.012 0.151 RESID 49 (V): 2.444 -0.036 2.698 -0.548 0.120 0.088 RESID 50 (D): 4.864 -0.057 0.690 0.570 -0.763 -0.007 RESID 51 (A): 1.141 -0.063 -0.231 -0.479 -0.819 0.583 RESID 52 (K): -0.746 -0.012 -0.870 -0.331 -0.860 0.578 RESID 53 (Q): -0.603 -0.070 -0.901 -1.509 0.703 0.163 RESID 54 (I): 1.223 -0.332 -0.600 -0.052 1.044 -0.617 RESID 55 (A): 4.731 -0.203 ----- -0.173 -0.815 -0.078 RESID 56 (P): ----- -0.027 1.627 -0.259 -0.786 ----- RESID 57 (L): 3.127 -0.512 ----- 0.787 -0.439 -0.327 RESID 58 (P): ----- -0.028 0.067 0.106 -0.449 ----- RESID 59 (D): 1.354 -0.088 ----- 0.144 -0.547 -0.098 RESID 60 (S): ----- -0.113 0.090 -1.494 -0.246 ----- RESID 61 (K): 1.981 0.035 -0.970 -0.353 0.449 0.389 RESID 62 (L): -2.938 -0.197 -0.230 -0.190 0.055 -0.240 RESID 63 (D): -1.919 -0.259 ----- -0.807 -1.477 0.154 RESID 64 (G): ----- ----- -0.162 0.635 ----- ----- RESID 65 (A): -1.168 0.058 1.512 0.575 -0.466 0.212 RESID 66 (N): 1.222 -0.057 0.968 1.118 1.462 0.617 RESID 67 (I): -0.274 -0.277 0.018 2.771 1.332 -0.142 RESID 68 (K): -0.685 -0.307 -1.687 1.716 0.230 0.088 RESID 69 (H): -2.521 -0.170 -0.690 0.003 -0.611 -0.207 RESID 70 (R): -2.583 -0.016 0.636 -0.574 -0.494 -0.079 RESID 71 (L): 1.227 -0.070 -0.618 0.456 0.701 0.225 RESID 72 (A): -1.957 -0.148 -0.534 0.380 0.476 0.470 RESID 73 (L): -0.823 -0.269 0.469 -0.534 1.109 0.351 RESID 74 (W): -1.375 0.101 -0.205 -1.054 -1.647 -0.114 RESID 75 (I): -1.515 0.375 -0.109 -2.733 -0.379 -0.151 RESID 76 (H): 2.279 -0.448 1.424 2.037 1.483 0.390 RESID 77 (A): -1.701 -0.189 -0.219 0.357 0.067 -0.038 RESID 78 (A): -2.353 0.057 0.084 -0.676 0.602 -0.236 RESID 79 (L): -0.501 -0.054 ----- -0.047 -0.104 -0.340 RESID 80 (P): ----- 0.284 -0.748 -3.182 0.353 ----- RESID 81 (D): 4.468 -0.537 ----- 2.435 -0.463 0.390 RESID 83 (D): ----- 0.001 ----- -1.096 -2.349 ----- RESID 84 (P): ----- -0.106 1.294 1.213 0.058 ----- RESID 85 (L): 0.949 0.364 0.433 -0.904 2.052 1.363 DATA CS_STAT_INFO N RMS: 2.262 ppm Count: 64 Average Difference: -0.180 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 83 Average Difference: 0.061 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 64 Average Difference: -0.063 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 79 Average Difference: 0.064 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 75 Average Difference: -0.162 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.106 +/- 0.483 ppm