For BMRB entry 25109: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 115.637 0.056 RESID 0 (S): HA 4.531 4.531 4.783 -0.252 RESID 0 (S): C 174.557 174.557 174.142 0.415 RESID 0 (S): CA 58.478 58.478 57.595 0.883 RESID 0 (S): CB 64.380 64.380 65.125 -0.745 RESID 0 (S): H 8.631 8.631 8.318 0.313 RESID 1 (M): N 123.111 123.111 120.244 2.867 RESID 1 (M): HA 4.728 4.728 4.386 0.342 RESID 1 (M): C 174.846 174.846 173.958 0.888 RESID 1 (M): CA 55.655 55.655 54.656 0.999 RESID 1 (M): CB 32.035 32.035 31.139 0.896 RESID 1 (M): H 8.641 8.641 8.452 0.189 RESID 2 (P): HA 4.477 4.477 5.047 -0.570 RESID 2 (P): CB 32.000 32.000 31.802 0.198 RESID 3 (F): N 121.126 121.126 125.027 -3.901 RESID 3 (F): HA 4.366 4.366 4.597 -0.231 RESID 3 (F): CA 60.862 60.862 60.126 0.736 RESID 3 (F): CB 39.368 39.368 41.157 -1.789 RESID 3 (F): H 8.177 8.177 9.492 -1.315 RESID 4 (A): N 121.170 121.170 122.564 -1.394 RESID 4 (A): HA 3.835 3.835 4.017 -0.182 RESID 4 (A): C 181.522 181.522 179.094 2.428 RESID 4 (A): CA 55.454 55.454 55.453 0.001 RESID 4 (A): CB 19.436 19.436 18.404 1.032 RESID 4 (A): H 8.444 8.444 8.905 -0.461 RESID 5 (E): N 118.932 118.932 118.174 0.758 RESID 5 (E): HA 3.855 3.855 3.999 -0.144 RESID 5 (E): C 177.971 177.971 177.926 0.045 RESID 5 (E): CA 60.631 60.631 59.681 0.950 RESID 5 (E): CB 28.761 28.761 29.010 -0.249 RESID 5 (E): H 8.454 8.454 8.593 -0.139 RESID 6 (D): N 120.471 120.471 119.785 0.686 RESID 6 (D): C 178.885 178.885 178.045 0.840 RESID 6 (D): CA 57.072 57.072 57.114 -0.042 RESID 6 (D): CB 39.132 39.132 40.706 -1.574 RESID 6 (D): H 8.316 8.316 8.322 -0.006 RESID 7 (K): N 118.335 118.335 119.763 -1.428 RESID 7 (K): HA 3.690 3.690 3.916 -0.226 RESID 7 (K): C 180.080 180.080 178.983 1.097 RESID 7 (K): CA 58.720 58.720 59.235 -0.515 RESID 7 (K): CB 31.794 31.794 31.980 -0.186 RESID 7 (K): H 8.249 8.249 7.977 0.272 RESID 8 (T): N 119.222 119.222 116.642 2.580 RESID 8 (T): HA 3.975 3.975 3.948 0.027 RESID 8 (T): CA 68.453 68.453 66.968 1.485 RESID 8 (T): CB 67.387 67.387 68.701 -1.315 RESID 8 (T): H 7.897 7.897 8.227 -0.330 RESID 9 (Y): N 123.054 123.054 122.668 0.386 RESID 9 (Y): HA 4.253 4.253 4.114 0.139 RESID 9 (Y): C 177.441 177.441 177.082 0.359 RESID 9 (Y): CA 61.898 61.898 61.921 -0.023 RESID 9 (Y): CB 37.849 37.849 38.227 -0.378 RESID 9 (Y): H 8.605 8.605 7.733 0.872 RESID 10 (K): N 118.366 118.366 118.472 -0.106 RESID 10 (K): HA 3.594 3.594 3.757 -0.163 RESID 10 (K): C 178.885 178.885 179.040 -0.155 RESID 10 (K): CA 60.044 60.044 59.318 0.726 RESID 10 (K): CB 32.045 32.045 32.311 -0.266 RESID 10 (K): H 8.066 8.066 7.639 0.427 RESID 11 (Y): N 120.539 120.539 120.553 -0.014 RESID 11 (Y): HA 3.990 3.990 4.188 -0.198 RESID 11 (Y): C 178.233 178.233 178.072 0.161 RESID 11 (Y): CA 62.528 62.528 61.419 1.109 RESID 11 (Y): CB 38.363 38.363 38.877 -0.514 RESID 11 (Y): H 7.875 7.875 8.191 -0.316 RESID 12 (I): N 121.893 121.893 119.209 2.684 RESID 12 (I): HA 3.096 3.096 3.766 -0.670 RESID 12 (I): C 177.015 177.015 177.916 -0.901 RESID 12 (I): CA 65.763 65.763 62.971 2.792 RESID 12 (I): CB 37.552 37.552 36.083 1.469 RESID 12 (I): H 8.154 8.154 8.655 -0.501 RESID 13 (C): N 113.894 113.894 118.889 -4.995 RESID 13 (C): HA 3.887 3.887 3.952 -0.065 RESID 13 (C): C 178.288 178.288 176.692 1.596 RESID 13 (C): CA 64.337 64.337 62.091 2.246 RESID 13 (C): CB 27.005 27.005 26.612 0.393 RESID 13 (C): H 7.551 7.551 8.164 -0.613 RESID 14 (R): N 119.228 119.228 117.848 1.380 RESID 14 (R): HA 4.070 4.070 4.181 -0.111 RESID 14 (R): C 177.127 177.127 176.719 0.408 RESID 14 (R): CA 58.494 58.494 58.192 0.302 RESID 14 (R): CB 30.422 30.422 30.399 0.023 RESID 14 (R): H 7.991 7.991 7.373 0.618 RESID 15 (N): N 117.367 117.367 115.742 1.625 RESID 15 (N): HA 4.969 4.969 4.934 0.035 RESID 15 (N): CA 52.763 52.763 52.630 0.133 RESID 15 (N): CB 38.585 38.585 38.986 -0.401 RESID 15 (N): H 7.643 7.643 7.986 -0.343 RESID 16 (F): N 122.356 122.356 122.757 -0.401 RESID 16 (F): HA 4.216 4.216 4.130 0.086 RESID 16 (F): C 178.084 178.084 176.458 1.626 RESID 16 (F): CA 63.177 63.177 61.498 1.679 RESID 16 (F): CB 40.589 40.589 39.343 1.246 RESID 16 (F): H 6.992 6.992 7.605 -0.613 RESID 17 (S): N 112.937 112.937 113.316 -0.379 RESID 17 (S): HA 4.199 4.199 4.120 0.079 RESID 17 (S): C 176.726 176.726 175.512 1.214 RESID 17 (S): CA 62.052 62.052 60.870 1.182 RESID 17 (S): CB 62.552 62.552 63.097 -0.545 RESID 17 (S): H 8.840 8.840 8.458 0.382 RESID 18 (N): N 118.809 118.809 120.654 -1.845 RESID 18 (N): HA 4.358 4.358 4.631 -0.273 RESID 18 (N): C 175.967 175.967 176.787 -0.820 RESID 18 (N): CA 54.910 54.910 55.153 -0.242 RESID 18 (N): CB 37.828 37.828 38.767 -0.939 RESID 18 (N): H 8.130 8.130 8.250 -0.120 RESID 19 (F): N 115.750 115.750 116.616 -0.866 RESID 19 (F): HA 4.285 4.285 4.543 -0.258 RESID 19 (F): C 175.370 175.370 176.169 -0.799 RESID 19 (F): CA 58.862 58.862 59.424 -0.562 RESID 19 (F): CB 39.878 39.878 38.933 0.945 RESID 19 (F): H 8.062 8.062 7.533 0.529 RESID 20 (C): N 113.958 113.958 117.093 -3.135 RESID 20 (C): HA 3.943 3.943 4.430 -0.487 RESID 20 (C): C 173.823 173.823 174.574 -0.751 RESID 20 (C): CA 61.788 61.788 58.097 3.691 RESID 20 (C): CB 27.383 27.383 27.025 0.358 RESID 20 (C): H 6.850 6.850 7.479 -0.629 RESID 21 (N): N 116.691 116.691 119.757 -3.066 RESID 21 (N): HA 4.744 4.744 4.830 -0.086 RESID 21 (N): C 175.299 175.299 173.366 1.933 RESID 21 (N): CA 53.290 53.290 52.915 0.375 RESID 21 (N): CB 38.313 38.313 38.679 -0.366 RESID 21 (N): H 8.251 8.251 7.520 0.731 RESID 22 (V): N 122.431 122.431 119.066 3.365 RESID 22 (V): HA 3.550 3.550 4.171 -0.621 RESID 22 (V): C 174.034 174.034 173.732 0.302 RESID 22 (V): CA 63.937 63.937 60.271 3.666 RESID 22 (V): CB 31.523 31.523 35.870 -4.347 RESID 22 (V): H 7.573 7.573 7.565 0.008 RESID 23 (D): N 127.219 127.219 123.036 4.183 RESID 23 (D): CA 52.186 52.186 53.178 -0.992 RESID 23 (D): CB 38.793 38.793 41.458 -2.665 RESID 23 (D): H 8.687 8.687 8.546 0.141 RESID 24 (V): N 127.835 127.835 124.688 3.147 RESID 24 (V): HA 3.293 3.293 3.899 -0.606 RESID 24 (V): C 176.867 176.867 177.209 -0.342 RESID 24 (V): CA 67.163 67.163 64.488 2.675 RESID 24 (V): CB 32.015 32.015 32.089 -0.074 RESID 24 (V): H 9.409 9.409 8.823 0.586 RESID 25 (V): N 114.324 114.324 115.811 -1.487 RESID 25 (V): HA 3.519 3.519 4.003 -0.484 RESID 25 (V): C 178.006 178.006 177.550 0.456 RESID 25 (V): CA 66.688 66.688 65.020 1.668 RESID 25 (V): CB 31.532 31.532 31.137 0.395 RESID 25 (V): H 8.038 8.038 7.839 0.199 RESID 26 (E): N 117.009 117.009 119.798 -2.789 RESID 26 (E): HA 4.091 4.091 4.199 -0.108 RESID 26 (E): C 177.303 177.303 178.457 -1.154 RESID 26 (E): CA 57.432 57.432 58.676 -1.244 RESID 26 (E): CB 28.965 28.965 29.603 -0.638 RESID 26 (E): H 7.220 7.220 8.853 -1.633 RESID 27 (I): N 114.080 114.080 118.524 -4.444 RESID 27 (I): HA 4.361 4.361 4.023 0.338 RESID 27 (I): CA 62.732 62.732 64.382 -1.650 RESID 27 (I): CB 39.591 39.591 38.400 1.192 RESID 27 (I): H 7.647 7.647 7.279 0.368 RESID 28 (L): N 121.867 121.867 120.068 1.799 RESID 28 (L): HA 3.937 3.937 4.373 -0.436 RESID 28 (L): C 175.756 175.756 177.683 -1.927 RESID 28 (L): CA 59.967 59.967 59.464 0.503 RESID 28 (L): CB 39.513 39.513 39.083 0.430 RESID 28 (L): H 7.434 7.434 7.399 0.035 RESID 29 (P): HA 4.210 4.210 4.313 -0.103 RESID 29 (P): CB 31.310 31.310 31.034 0.276 RESID 30 (Y): N 113.832 113.832 115.977 -2.145 RESID 30 (Y): HA 4.502 4.502 4.663 -0.161 RESID 30 (Y): C 174.386 174.386 174.841 -0.455 RESID 30 (Y): CA 57.694 57.694 57.985 -0.291 RESID 30 (Y): CB 39.099 39.099 39.485 -0.386 RESID 30 (Y): H 7.628 7.628 7.869 -0.241 RESID 31 (L): N 118.331 118.331 121.755 -3.424 RESID 31 (L): HA 4.877 4.877 4.986 -0.109 RESID 31 (L): C 173.849 173.849 174.701 -0.852 RESID 31 (L): CA 51.692 51.692 52.015 -0.323 RESID 31 (L): CB 42.802 42.802 44.944 -2.142 RESID 31 (L): H 7.619 7.619 7.384 0.235 RESID 32 (P): HA 4.355 4.355 4.633 -0.278 RESID 32 (P): CB 31.410 31.410 31.006 0.404 RESID 33 (C): N 110.978 110.978 114.649 -3.671 RESID 33 (C): HA 4.341 4.341 4.424 -0.083 RESID 33 (C): C 174.139 174.139 174.309 -0.170 RESID 33 (C): CA 56.212 56.212 56.806 -0.594 RESID 33 (C): CB 28.922 28.922 28.104 0.818 RESID 33 (C): H 6.414 6.414 8.065 -1.651 RESID 34 (L): N 123.111 123.111 120.420 2.691 RESID 34 (L): HA 4.606 4.606 4.578 0.028 RESID 34 (L): C 176.646 176.646 176.776 -0.130 RESID 34 (L): CA 53.891 53.891 53.642 0.249 RESID 34 (L): CB 42.691 42.691 44.622 -1.931 RESID 34 (L): H 7.550 7.550 7.439 0.111 RESID 35 (T): N 113.831 113.831 115.557 -1.726 RESID 35 (T): HA 4.205 4.205 4.367 -0.162 RESID 35 (T): C 175.324 175.324 175.958 -0.634 RESID 35 (T): CA 61.200 61.200 61.428 -0.228 RESID 35 (T): CB 71.318 71.318 69.788 1.530 RESID 35 (T): H 8.586 8.586 8.302 0.284 RESID 36 (A): N 124.128 124.128 127.630 -3.502 RESID 36 (A): HA 3.924 3.924 3.938 -0.014 RESID 36 (A): C 180.397 180.397 179.798 0.599 RESID 36 (A): CA 55.920 55.920 55.238 0.682 RESID 36 (A): CB 17.803 17.803 18.685 -0.882 RESID 36 (A): H 8.836 8.836 8.762 0.074 RESID 37 (R): N 116.793 116.793 118.520 -1.727 RESID 37 (R): HA 3.986 3.986 4.006 -0.020 RESID 37 (R): C 179.272 179.272 178.127 1.145 RESID 37 (R): CA 59.232 59.232 59.751 -0.519 RESID 37 (R): CB 29.905 29.905 29.776 0.129 RESID 37 (R): H 8.060 8.060 8.632 -0.572 RESID 38 (D): N 120.030 120.030 119.367 0.663 RESID 38 (D): HA 4.248 4.248 4.340 -0.092 RESID 38 (D): C 178.885 178.885 178.988 -0.103 RESID 38 (D): CA 57.187 57.187 58.019 -0.832 RESID 38 (D): CB 40.933 40.933 40.293 0.640 RESID 38 (D): H 7.782 7.782 7.650 0.132 RESID 39 (Q): N 118.223 118.223 117.573 0.650 RESID 39 (Q): HA 3.665 3.665 4.057 -0.392 RESID 39 (Q): C 178.041 178.041 178.138 -0.097 RESID 39 (Q): CA 60.601 60.601 58.109 2.492 RESID 39 (Q): CB 27.797 27.797 28.286 -0.489 RESID 39 (Q): H 8.476 8.476 7.761 0.715 RESID 40 (D): N 117.908 117.908 120.377 -2.469 RESID 40 (D): HA 4.253 4.253 4.361 -0.108 RESID 40 (D): C 178.639 178.639 177.435 1.204 RESID 40 (D): CA 56.400 56.400 57.084 -0.684 RESID 40 (D): CB 38.028 38.028 41.012 -2.984 RESID 40 (D): H 8.386 8.386 8.480 -0.094 RESID 41 (R): N 120.990 120.990 118.533 2.457 RESID 41 (R): HA 4.042 4.042 4.052 -0.010 RESID 41 (R): C 179.795 179.795 178.123 1.672 RESID 41 (R): CA 59.445 59.445 58.829 0.616 RESID 41 (R): CB 30.258 30.258 30.470 -0.212 RESID 41 (R): H 8.130 8.130 7.934 0.196 RESID 42 (L): N 121.219 121.219 118.458 2.761 RESID 42 (L): HA 3.935 3.935 4.095 -0.160 RESID 42 (L): C 178.850 178.850 178.385 0.465 RESID 42 (L): CA 58.267 58.267 57.402 0.865 RESID 42 (L): CB 42.033 42.033 41.780 0.253 RESID 42 (L): H 8.179 8.179 7.560 0.619 RESID 43 (R): N 119.310 119.310 117.914 1.396 RESID 43 (R): HA 3.724 3.724 4.140 -0.416 RESID 43 (R): C 179.099 179.099 176.044 3.055 RESID 43 (R): CA 60.814 60.814 57.270 3.544 RESID 43 (R): CB 30.179 30.179 29.875 0.304 RESID 43 (R): H 8.296 8.296 7.845 0.451 RESID 44 (A): N 121.305 121.305 121.728 -0.423 RESID 44 (A): HA 4.103 4.103 4.445 -0.342 RESID 44 (A): C 180.924 180.924 178.962 1.962 RESID 44 (A): CA 55.225 55.225 53.849 1.377 RESID 44 (A): CB 18.096 18.096 19.589 -1.493 RESID 44 (A): H 7.774 7.774 7.702 0.072 RESID 45 (T): N 115.017 115.017 116.828 -1.811 RESID 45 (T): HA 3.879 3.879 4.111 -0.232 RESID 45 (T): CA 66.327 66.327 66.326 0.001 RESID 45 (T): CB 68.809 68.809 68.589 0.220 RESID 45 (T): H 8.167 8.167 8.223 -0.056 RESID 46 (C): N 123.609 123.609 118.229 5.380 RESID 46 (C): HA 4.019 4.019 4.578 -0.559 RESID 46 (C): C 178.077 178.077 176.564 1.513 RESID 46 (C): CA 62.945 62.945 61.816 1.129 RESID 46 (C): CB 26.139 26.139 27.003 -0.864 RESID 46 (C): H 8.084 8.084 8.025 0.059 RESID 47 (T): N 115.520 115.520 116.505 -0.985 RESID 47 (T): HA 3.915 3.915 4.157 -0.242 RESID 47 (T): CA 66.063 66.063 65.496 0.567 RESID 47 (T): CB 69.245 69.245 68.555 0.690 RESID 47 (T): H 7.735 7.735 7.548 0.187 RESID 48 (L): N 120.099 120.099 120.727 -0.628 RESID 48 (L): HA 4.226 4.226 4.312 -0.086 RESID 48 (L): CA 57.563 57.563 57.055 0.508 RESID 48 (L): CB 43.625 43.625 42.621 1.004 RESID 48 (L): H 7.464 7.464 7.573 -0.109 RESID 49 (S): N 111.979 111.979 111.859 0.120 RESID 49 (S): HA 4.661 4.661 4.485 0.176 RESID 49 (S): C 175.581 175.581 175.169 0.412 RESID 49 (S): CA 59.590 59.590 59.179 0.411 RESID 49 (S): CB 65.335 65.335 65.015 0.320 RESID 49 (S): H 8.781 8.781 8.375 0.406 RESID 50 (G): N 110.194 110.194 109.540 0.654 RESID 50 (G): C 175.123 175.123 174.005 1.118 RESID 50 (G): CA 44.902 44.902 45.447 -0.544 RESID 50 (G): H 7.955 7.955 7.922 0.033 RESID 51 (N): N 121.050 121.050 122.108 -1.058 RESID 51 (N): HA 4.250 4.250 4.697 -0.447 RESID 51 (N): C 176.403 176.403 176.616 -0.213 RESID 51 (N): CA 59.303 59.303 54.287 5.016 RESID 51 (N): CB 41.599 41.599 38.941 2.658 RESID 51 (N): H 8.898 8.898 8.617 0.281 RESID 52 (R): N 119.825 119.825 121.809 -1.984 RESID 52 (R): HA 4.038 4.038 4.134 -0.096 RESID 52 (R): C 178.850 178.850 178.272 0.578 RESID 52 (R): CA 61.064 61.064 60.297 0.766 RESID 52 (R): CB 30.023 30.023 30.124 -0.101 RESID 52 (R): H 8.696 8.696 8.689 0.007 RESID 53 (D): N 116.032 116.032 117.975 -1.943 RESID 53 (D): HA 4.546 4.546 4.698 -0.152 RESID 53 (D): C 178.996 178.996 178.877 0.119 RESID 53 (D): CA 56.079 56.079 57.998 -1.919 RESID 53 (D): CB 38.371 38.371 40.557 -2.186 RESID 53 (D): H 9.036 9.036 8.057 0.979 RESID 54 (T): N 115.848 115.848 117.722 -1.874 RESID 54 (T): HA 3.746 3.746 4.211 -0.465 RESID 54 (T): CA 67.885 67.885 66.577 1.308 RESID 54 (T): CB 66.953 66.953 68.746 -1.793 RESID 54 (T): H 7.782 7.782 7.532 0.250 RESID 55 (L): N 125.987 125.987 123.350 2.637 RESID 55 (L): HA 3.554 3.554 4.166 -0.612 RESID 55 (L): C 177.901 177.901 178.221 -0.320 RESID 55 (L): CA 58.453 58.453 58.779 -0.326 RESID 55 (L): CB 41.863 41.863 41.906 -0.043 RESID 55 (L): H 8.740 8.740 8.696 0.044 RESID 56 (W): N 116.672 116.672 120.606 -3.934 RESID 56 (W): HA 4.080 4.080 4.360 -0.280 RESID 56 (W): C 179.588 179.588 178.172 1.416 RESID 56 (W): CA 61.481 61.481 61.388 0.093 RESID 56 (W): CB 29.192 29.192 29.502 -0.310 RESID 56 (W): H 7.642 7.642 8.784 -1.142 RESID 57 (H): N 115.754 115.754 116.862 -1.108 RESID 57 (H): HA 4.276 4.276 4.137 0.139 RESID 57 (H): C 177.514 177.514 177.674 -0.160 RESID 57 (H): CA 58.952 58.952 60.218 -1.266 RESID 57 (H): CB 28.002 28.002 29.748 -1.746 RESID 57 (H): H 7.407 7.407 8.100 -0.693 RESID 58 (L): N 123.934 123.934 123.403 0.531 RESID 58 (L): HA 3.787 3.787 3.896 -0.109 RESID 58 (L): C 178.115 178.115 177.871 0.244 RESID 58 (L): CA 58.909 58.909 58.177 0.732 RESID 58 (L): CB 40.815 40.815 41.484 -0.669 RESID 58 (L): H 8.996 8.996 8.320 0.676 RESID 59 (F): N 117.721 117.721 116.880 0.841 RESID 59 (F): HA 3.935 3.935 3.637 0.298 RESID 59 (F): C 176.987 176.987 177.858 -0.871 RESID 59 (F): CA 60.113 60.113 62.123 -2.010 RESID 59 (F): CB 36.960 36.960 37.718 -0.758 RESID 59 (F): H 8.201 8.201 8.267 -0.066 RESID 60 (N): N 115.695 115.695 116.887 -1.192 RESID 60 (N): HA 3.919 3.919 4.033 -0.114 RESID 60 (N): C 176.670 176.670 176.567 0.103 RESID 60 (N): CA 56.756 56.756 55.740 1.016 RESID 60 (N): CB 39.318 39.318 38.188 1.130 RESID 60 (N): H 7.666 7.666 8.053 -0.387 RESID 61 (T): N 115.110 115.110 113.151 1.959 RESID 61 (T): HA 3.733 3.733 4.099 -0.366 RESID 61 (T): CA 66.319 66.319 64.535 1.784 RESID 61 (T): CB 69.174 69.174 69.113 0.061 RESID 61 (T): H 7.782 7.782 7.608 0.174 RESID 62 (L): N 121.559 121.559 123.963 -2.404 RESID 62 (L): HA 3.489 3.489 3.808 -0.319 RESID 62 (L): C 176.600 176.600 178.094 -1.494 RESID 62 (L): CA 57.965 57.965 58.257 -0.292 RESID 62 (L): CB 42.335 42.335 40.672 1.663 RESID 62 (L): H 8.362 8.362 8.335 0.027 RESID 63 (Q): N 109.150 109.150 115.439 -6.289 RESID 63 (Q): HA 2.077 2.077 3.415 -1.338 RESID 63 (Q): C 175.194 175.194 177.102 -1.908 RESID 63 (Q): CA 56.266 56.266 57.392 -1.126 RESID 63 (Q): CB 25.694 25.694 27.797 -2.103 RESID 63 (Q): H 6.458 6.458 7.593 -1.135 RESID 64 (R): N 116.029 116.029 117.479 -1.450 RESID 64 (R): HA 4.098 4.098 4.354 -0.256 RESID 64 (R): C 176.459 176.459 176.218 0.241 RESID 64 (R): CA 56.143 56.143 55.028 1.115 RESID 64 (R): CB 30.584 30.584 30.174 0.410 RESID 64 (R): H 6.596 6.596 7.206 -0.610 RESID 65 (R): N 120.422 120.422 120.454 -0.032 RESID 65 (R): HA 4.834 4.834 4.851 -0.017 RESID 65 (R): C 173.436 173.436 173.627 -0.191 RESID 65 (R): CA 51.545 51.545 51.780 -0.235 RESID 65 (R): CB 28.996 28.996 29.542 -0.546 RESID 65 (R): H 7.932 7.932 7.911 0.021 RESID 66 (P): HA 4.574 4.574 4.452 0.122 RESID 66 (P): CB 32.059 32.059 30.873 1.186 RESID 67 (G): N 111.953 111.953 110.723 1.230 RESID 67 (G): C 177.057 177.057 175.980 1.077 RESID 67 (G): CA 46.307 46.307 45.085 1.222 RESID 67 (G): H 9.198 9.198 7.990 1.208 RESID 68 (W): N 117.467 117.467 122.225 -4.758 RESID 68 (W): HA 4.342 4.342 4.419 -0.077 RESID 68 (W): C 177.690 177.690 176.663 1.027 RESID 68 (W): CA 60.116 60.116 60.369 -0.253 RESID 68 (W): CB 29.190 29.190 28.365 0.825 RESID 68 (W): H 7.647 7.647 8.721 -1.074 RESID 69 (V): N 121.482 121.482 120.304 1.178 RESID 69 (V): HA 2.637 2.637 2.938 -0.301 RESID 69 (V): C 177.993 177.993 178.254 -0.261 RESID 69 (V): CA 67.466 67.466 65.689 1.777 RESID 69 (V): CB 30.026 30.026 29.706 0.320 RESID 69 (V): H 6.666 6.666 7.244 -0.578 RESID 70 (E): N 116.350 116.350 119.154 -2.804 RESID 70 (E): HA 3.825 3.825 3.714 0.111 RESID 70 (E): C 180.362 180.362 179.225 1.137 RESID 70 (E): CA 59.221 59.221 59.319 -0.098 RESID 70 (E): CB 27.305 27.305 28.957 -1.652 RESID 70 (E): H 7.410 7.410 7.496 -0.086 RESID 71 (Y): N 116.750 116.750 117.977 -1.227 RESID 71 (Y): HA 4.450 4.450 4.350 0.100 RESID 71 (Y): C 178.411 178.411 177.970 0.441 RESID 71 (Y): CA 61.602 61.602 60.174 1.428 RESID 71 (Y): CB 38.355 38.355 38.332 0.023 RESID 71 (Y): H 7.159 7.159 7.367 -0.208 RESID 72 (F): N 121.610 121.610 121.056 0.554 RESID 72 (F): HA 4.502 4.502 4.299 0.203 RESID 72 (F): CA 60.820 60.820 60.484 0.336 RESID 72 (F): CB 40.049 40.049 39.212 0.837 RESID 72 (F): H 9.007 9.007 8.416 0.591 RESID 73 (I): N 119.200 119.200 119.367 -0.167 RESID 73 (I): HA 3.180 3.180 3.583 -0.403 RESID 73 (I): C 177.620 177.620 177.704 -0.084 RESID 73 (I): CA 67.197 67.197 63.526 3.671 RESID 73 (I): CB 39.023 39.023 36.346 2.677 RESID 73 (I): H 8.644 8.644 8.056 0.588 RESID 74 (A): N 119.624 119.624 120.377 -0.753 RESID 74 (A): HA 3.954 3.954 4.081 -0.127 RESID 74 (A): C 181.030 181.030 178.465 2.565 RESID 74 (A): CA 55.411 55.411 54.453 0.958 RESID 74 (A): CB 18.136 18.136 18.158 -0.022 RESID 74 (A): H 7.476 7.476 7.621 -0.145 RESID 75 (A): N 123.625 123.625 121.698 1.927 RESID 75 (A): HA 3.838 3.838 4.299 -0.461 RESID 75 (A): C 179.272 179.272 179.558 -0.286 RESID 75 (A): CA 55.102 55.102 54.600 0.502 RESID 75 (A): CB 19.593 19.593 18.680 0.913 RESID 75 (A): H 8.524 8.524 7.124 1.400 RESID 76 (L): N 118.114 118.114 120.208 -2.094 RESID 76 (L): HA 3.672 3.672 4.108 -0.436 RESID 76 (L): C 180.001 180.001 179.030 0.971 RESID 76 (L): CA 58.256 58.256 57.172 1.084 RESID 76 (L): CB 41.619 41.619 40.413 1.206 RESID 76 (L): H 8.153 8.153 7.645 0.508 RESID 77 (R): N 117.830 117.830 119.182 -1.352 RESID 77 (R): HA 3.447 3.447 4.016 -0.569 RESID 77 (R): C 180.889 180.889 179.085 1.804 RESID 77 (R): CA 61.066 61.066 59.205 1.861 RESID 77 (R): CB 29.197 29.197 29.938 -0.741 RESID 77 (R): H 7.945 7.945 8.155 -0.210 RESID 78 (G): N 110.202 110.202 106.085 4.117 RESID 78 (G): C 174.807 174.807 173.977 0.830 RESID 78 (G): CA 46.560 46.560 46.114 0.446 RESID 78 (G): H 8.269 8.269 7.754 0.515 RESID 79 (C): N 115.567 115.567 115.370 0.197 RESID 79 (C): HA 4.389 4.389 4.472 -0.083 RESID 79 (C): C 173.025 173.025 174.235 -1.210 RESID 79 (C): CA 59.957 59.957 56.823 3.134 RESID 79 (C): CB 27.805 27.805 26.170 1.635 RESID 79 (C): H 7.132 7.132 7.230 -0.098 RESID 80 (E): N 111.759 111.759 116.796 -5.037 RESID 80 (E): HA 3.733 3.733 3.841 -0.108 RESID 80 (E): C 175.827 175.827 175.117 0.710 RESID 80 (E): CA 57.467 57.467 58.162 -0.695 RESID 80 (E): CB 24.717 24.717 26.984 -2.267 RESID 80 (E): H 7.772 7.772 8.110 -0.338 RESID 81 (L): N 124.692 124.692 120.822 3.870 RESID 81 (L): HA 4.691 4.691 4.434 0.257 RESID 81 (L): CA 52.955 52.955 53.668 -0.713 RESID 81 (L): CB 39.391 39.391 40.462 -1.071 RESID 81 (L): H 8.167 8.167 7.983 0.184 RESID 82 (V): N 118.320 118.320 122.411 -4.091 RESID 82 (V): HA 3.177 3.177 3.613 -0.436 RESID 82 (V): CA 66.710 66.710 66.767 -0.057 RESID 82 (V): CB 31.948 31.948 31.849 0.099 RESID 82 (V): H 7.141 7.141 7.536 -0.395 RESID 83 (D): N 118.733 118.733 119.849 -1.116 RESID 83 (D): HA 4.332 4.332 4.307 0.025 RESID 83 (D): C 178.674 178.674 178.216 0.458 RESID 83 (D): CA 56.443 56.443 57.958 -1.515 RESID 83 (D): CB 36.829 36.829 40.545 -3.716 RESID 83 (D): H 8.385 8.385 8.646 -0.261 RESID 84 (L): N 121.026 121.026 119.228 1.798 RESID 84 (L): HA 3.979 3.979 3.823 0.156 RESID 84 (L): C 178.796 178.796 178.794 0.002 RESID 84 (L): CA 57.522 57.522 57.031 0.491 RESID 84 (L): CB 42.495 42.495 41.344 1.151 RESID 84 (L): H 7.770 7.770 7.514 0.256 RESID 85 (A): N 121.525 121.525 122.869 -1.344 RESID 85 (A): HA 3.661 3.661 3.925 -0.264 RESID 85 (A): C 179.322 179.322 178.987 0.335 RESID 85 (A): CA 55.841 55.841 55.085 0.756 RESID 85 (A): CB 18.927 18.927 18.149 0.777 RESID 85 (A): H 8.126 8.126 7.565 0.561 RESID 86 (D): N 115.349 115.349 118.755 -3.406 RESID 86 (D): HA 4.273 4.273 4.280 -0.007 RESID 86 (D): C 178.463 178.463 178.624 -0.161 RESID 86 (D): CA 55.711 55.711 57.592 -1.881 RESID 86 (D): CB 37.162 37.162 40.758 -3.596 RESID 86 (D): H 8.410 8.410 8.366 0.044 RESID 87 (E): N 122.529 122.529 119.265 3.264 RESID 87 (E): HA 4.036 4.036 4.108 -0.072 RESID 87 (E): C 178.508 178.508 179.513 -1.005 RESID 87 (E): CA 59.354 59.354 59.423 -0.069 RESID 87 (E): CB 28.273 28.273 29.694 -1.421 RESID 87 (E): H 8.012 8.012 8.084 -0.072 RESID 88 (V): N 119.148 119.148 119.437 -0.289 RESID 88 (V): HA 3.330 3.330 3.753 -0.423 RESID 88 (V): C 177.240 177.240 178.048 -0.808 RESID 88 (V): CA 67.249 67.249 66.232 1.017 RESID 88 (V): CB 31.529 31.529 31.642 -0.113 RESID 88 (V): H 8.291 8.291 7.660 0.631 RESID 89 (A): N 120.709 120.709 122.719 -2.010 RESID 89 (A): HA 3.915 3.915 4.015 -0.100 RESID 89 (A): C 180.186 180.186 179.643 0.543 RESID 89 (A): CA 56.059 56.059 55.487 0.572 RESID 89 (A): CB 18.235 18.235 18.208 0.027 RESID 89 (A): H 8.548 8.548 8.587 -0.039 RESID 90 (S): N 113.035 113.035 112.713 0.322 RESID 90 (S): HA 4.047 4.047 4.233 -0.186 RESID 90 (S): C 177.564 177.564 175.610 1.954 RESID 90 (S): CA 61.771 61.771 61.381 0.390 RESID 90 (S): CB 62.907 62.907 63.374 -0.467 RESID 90 (S): H 7.969 7.969 8.127 -0.158 RESID 91 (V): N 123.417 123.417 120.638 2.779 RESID 91 (V): HA 3.347 3.347 3.581 -0.234 RESID 91 (V): C 178.428 178.428 176.864 1.564 RESID 91 (V): CA 66.129 66.129 65.567 0.562 RESID 91 (V): CB 31.771 31.771 31.878 -0.107 RESID 91 (V): H 7.713 7.713 7.401 0.312 RESID 92 (Y): N 121.458 121.458 120.993 0.465 RESID 92 (Y): HA 4.191 4.191 4.688 -0.497 RESID 92 (Y): CA 60.994 60.994 59.301 1.693 RESID 92 (Y): CB 38.985 38.985 38.364 0.621 RESID 92 (Y): H 8.395 8.395 8.347 0.048 RESID 93 (Q): N 115.549 115.549 117.975 -2.426 RESID 93 (Q): HA 3.711 3.711 4.066 -0.355 RESID 93 (Q): CA 58.094 58.094 57.563 0.531 RESID 93 (Q): CB 28.298 28.298 28.263 0.035 RESID 93 (Q): H 8.167 8.167 7.761 0.406 RESID 94 (S): N 115.923 115.923 112.561 3.362 RESID 94 (S): HA 4.096 4.096 4.322 -0.226 RESID 94 (S): CA 60.971 60.971 58.677 2.294 RESID 94 (S): CB 62.635 62.635 64.209 -1.574 RESID 94 (S): H 7.642 7.642 7.522 0.120 RESID 95 (Y): N 119.565 119.565 122.017 -2.452 RESID 95 (Y): HA 4.759 4.759 4.469 0.290 RESID 95 (Y): C 175.334 175.334 174.813 0.521 RESID 95 (Y): CA 57.698 57.698 57.975 -0.277 RESID 95 (Y): CB 39.319 39.319 37.203 2.116 RESID 95 (Y): H 7.069 7.069 7.987 -0.918 RESID 96 (Q): N 119.872 119.872 119.193 0.679 RESID 96 (Q): HA 4.365 4.365 3.904 0.461 RESID 96 (Q): C 173.612 173.612 173.784 -0.172 RESID 96 (Q): CA 54.336 54.336 55.735 -1.399 RESID 96 (Q): CB 28.494 28.494 27.086 1.408 RESID 96 (Q): H 7.409 7.409 8.286 -0.877 RESID 97 (P): HA 4.318 4.318 4.101 0.217 RESID 97 (P): CA 63.014 63.014 63.914 -0.900 RESID 97 (P): CB 32.098 32.098 32.604 -0.506 RESID 98 (R): N 121.759 121.759 117.409 4.350 RESID 98 (R): HA 4.342 4.342 4.525 -0.183 RESID 98 (R): C 176.848 176.848 174.342 2.506 RESID 98 (R): CA 56.221 56.221 55.697 0.524 RESID 98 (R): CB 31.087 31.087 30.914 0.173 RESID 98 (R): H 8.423 8.423 7.787 0.636 RESID 99 (T): N 115.292 115.292 119.070 -3.778 RESID 99 (T): HA 4.323 4.323 4.621 -0.298 RESID 99 (T): C 174.350 174.350 174.171 0.179 RESID 99 (T): CA 61.906 61.906 62.483 -0.577 RESID 99 (T): CB 70.180 70.180 68.341 1.839 RESID 99 (T): H 8.179 8.179 8.315 -0.136 N HA C CA CB H RESID 1 (M): 2.867 0.342 0.888 0.999 0.896 0.189 RESID 2 (P): ----- -0.570 ----- ----- 0.198 ----- RESID 3 (F): -3.901 -0.231 ----- 0.736 -1.789 -1.315 RESID 4 (A): -1.394 -0.182 2.428 0.001 1.032 -0.461 RESID 5 (E): 0.758 -0.144 0.045 0.950 -0.249 -0.139 RESID 6 (D): 0.686 ----- 0.840 -0.042 -1.574 -0.006 RESID 7 (K): -1.428 -0.226 1.097 -0.515 -0.186 0.272 RESID 8 (T): 2.580 0.027 ----- 1.485 -1.315 -0.330 RESID 9 (Y): 0.386 0.139 0.359 -0.023 -0.378 0.872 RESID 10 (K): -0.106 -0.163 -0.155 0.726 -0.266 0.427 RESID 11 (Y): -0.014 -0.198 0.161 1.109 -0.514 -0.316 RESID 12 (I): 2.684 -0.670 -0.901 2.792 1.469 -0.501 RESID 13 (C): -4.995 -0.065 1.596 2.246 0.393 -0.613 RESID 14 (R): 1.380 -0.111 0.408 0.302 0.023 0.618 RESID 15 (N): 1.625 0.035 ----- 0.133 -0.401 -0.343 RESID 16 (F): -0.401 0.086 1.626 1.679 1.246 -0.613 RESID 17 (S): -0.379 0.079 1.214 1.182 -0.545 0.382 RESID 18 (N): -1.845 -0.273 -0.820 -0.242 -0.939 -0.120 RESID 19 (F): -0.866 -0.258 -0.799 -0.562 0.945 0.529 RESID 20 (C): -3.135 -0.487 -0.751 3.691 0.358 -0.629 RESID 21 (N): -3.066 -0.086 1.933 0.375 -0.366 0.731 RESID 22 (V): 3.365 -0.621 0.302 3.666 -4.347 0.008 RESID 23 (D): 4.183 ----- ----- -0.992 -2.665 0.141 RESID 24 (V): 3.147 -0.606 -0.342 2.675 -0.074 0.586 RESID 25 (V): -1.487 -0.484 0.456 1.668 0.395 0.199 RESID 26 (E): -2.789 -0.108 -1.154 -1.244 -0.638 -1.633 RESID 27 (I): -4.444 0.338 ----- -1.650 1.192 0.368 RESID 28 (L): 1.799 -0.436 -1.927 0.503 0.430 0.035 RESID 29 (P): ----- -0.103 ----- ----- 0.276 ----- RESID 30 (Y): -2.145 -0.161 -0.455 -0.291 -0.386 -0.241 RESID 31 (L): -3.424 -0.109 -0.852 -0.323 -2.142 0.235 RESID 32 (P): ----- -0.278 ----- ----- 0.404 ----- RESID 33 (C): -3.671 -0.083 -0.170 -0.594 0.818 -1.651 RESID 34 (L): 2.691 0.028 -0.130 0.249 -1.931 0.111 RESID 35 (T): -1.726 -0.162 -0.634 -0.228 1.530 0.284 RESID 36 (A): -3.502 -0.014 0.599 0.682 -0.882 0.074 RESID 37 (R): -1.727 -0.020 1.145 -0.519 0.129 -0.572 RESID 38 (D): 0.663 -0.092 -0.103 -0.832 0.640 0.132 RESID 39 (Q): 0.650 -0.392 -0.097 2.492 -0.489 0.715 RESID 40 (D): -2.469 -0.108 1.204 -0.684 -2.984 -0.094 RESID 41 (R): 2.457 -0.010 1.672 0.616 -0.212 0.196 RESID 42 (L): 2.761 -0.160 0.465 0.865 0.253 0.619 RESID 43 (R): 1.396 -0.416 3.055 3.544 0.304 0.451 RESID 44 (A): -0.423 -0.342 1.962 1.377 -1.493 0.072 RESID 45 (T): -1.811 -0.232 ----- 0.001 0.220 -0.056 RESID 46 (C): 5.380 -0.559 1.513 1.129 -0.864 0.059 RESID 47 (T): -0.985 -0.242 ----- 0.567 0.690 0.187 RESID 48 (L): -0.628 -0.086 ----- 0.508 1.004 -0.109 RESID 49 (S): 0.120 0.176 0.412 0.411 0.320 0.406 RESID 50 (G): 0.654 ----- 1.118 -0.544 ----- 0.033 RESID 51 (N): -1.058 -0.447 -0.213 5.016 2.658 0.281 RESID 52 (R): -1.984 -0.096 0.578 0.766 -0.101 0.007 RESID 53 (D): -1.943 -0.152 0.119 -1.919 -2.186 0.979 RESID 54 (T): -1.874 -0.465 ----- 1.308 -1.793 0.250 RESID 55 (L): 2.637 -0.612 -0.320 -0.326 -0.043 0.044 RESID 56 (W): -3.934 -0.280 1.416 0.093 -0.310 -1.142 RESID 57 (H): -1.108 0.139 -0.160 -1.266 -1.746 -0.693 RESID 58 (L): 0.531 -0.109 0.244 0.732 -0.669 0.676 RESID 59 (F): 0.841 0.298 -0.871 -2.010 -0.758 -0.066 RESID 60 (N): -1.192 -0.114 0.103 1.016 1.130 -0.387 RESID 61 (T): 1.959 -0.366 ----- 1.784 0.061 0.174 RESID 62 (L): -2.404 -0.319 -1.494 -0.292 1.663 0.027 RESID 63 (Q): -6.289 -1.338 -1.908 -1.126 -2.103 -1.135 RESID 64 (R): -1.450 -0.256 0.241 1.115 0.410 -0.610 RESID 65 (R): -0.032 -0.017 -0.191 -0.235 -0.546 0.021 RESID 66 (P): ----- 0.122 ----- ----- 1.186 ----- RESID 67 (G): 1.230 ----- 1.077 1.222 ----- 1.208 RESID 68 (W): -4.758 -0.077 1.027 -0.253 0.825 -1.074 RESID 69 (V): 1.178 -0.301 -0.261 1.777 0.320 -0.578 RESID 70 (E): -2.804 0.111 1.137 -0.098 -1.652 -0.086 RESID 71 (Y): -1.227 0.100 0.441 1.428 0.023 -0.208 RESID 72 (F): 0.554 0.203 ----- 0.336 0.837 0.591 RESID 73 (I): -0.167 -0.403 -0.084 3.671 2.677 0.588 RESID 74 (A): -0.753 -0.127 2.565 0.958 -0.022 -0.145 RESID 75 (A): 1.927 -0.461 -0.286 0.502 0.913 1.400 RESID 76 (L): -2.094 -0.436 0.971 1.084 1.206 0.508 RESID 77 (R): -1.352 -0.569 1.804 1.861 -0.741 -0.210 RESID 78 (G): 4.117 ----- 0.830 0.446 ----- 0.515 RESID 79 (C): 0.197 -0.083 -1.210 3.134 1.635 -0.098 RESID 80 (E): -5.037 -0.108 0.710 -0.695 -2.267 -0.338 RESID 81 (L): 3.870 0.257 ----- -0.713 -1.071 0.184 RESID 82 (V): -4.091 -0.436 ----- -0.057 0.099 -0.395 RESID 83 (D): -1.116 0.025 0.458 -1.515 -3.716 -0.261 RESID 84 (L): 1.798 0.156 0.002 0.491 1.151 0.256 RESID 85 (A): -1.344 -0.264 0.335 0.756 0.777 0.561 RESID 86 (D): -3.406 -0.007 -0.161 -1.881 -3.596 0.044 RESID 87 (E): 3.264 -0.072 -1.005 -0.069 -1.421 -0.072 RESID 88 (V): -0.289 -0.423 -0.808 1.017 -0.113 0.631 RESID 89 (A): -2.010 -0.100 0.543 0.572 0.027 -0.039 RESID 90 (S): 0.322 -0.186 1.954 0.390 -0.467 -0.158 RESID 91 (V): 2.779 -0.234 1.564 0.562 -0.107 0.312 RESID 92 (Y): 0.465 -0.497 ----- 1.693 0.621 0.048 RESID 93 (Q): -2.426 -0.355 ----- 0.531 0.035 0.406 RESID 94 (S): 3.362 -0.226 ----- 2.294 -1.574 0.120 RESID 95 (Y): -2.452 0.290 0.521 -0.277 2.116 -0.918 RESID 96 (Q): 0.679 0.461 -0.172 -1.399 1.408 -0.877 RESID 97 (P): ----- 0.217 ----- -0.900 -0.506 ----- RESID 98 (R): 4.350 -0.183 2.506 0.524 0.173 0.636 RESID 99 (T): -3.778 -0.298 0.179 -0.577 1.839 -0.136 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 95 Average Difference: 0.387 +/- 2.467 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 101 Average Difference: 0.160 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 79 Average Difference: -0.377 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.429 ppm Count: 96 Average Difference: -0.546 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 97 Average Difference: 0.175 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 95 Average Difference: -0.004 +/- 0.555 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 117.158 -1.465 RESID 0 (S): HA 4.531 4.531 4.144 0.387 RESID 0 (S): C 174.557 174.557 174.219 0.338 RESID 0 (S): CA 58.478 58.478 59.186 -0.708 RESID 0 (S): CB 64.380 64.380 63.505 0.875 RESID 0 (S): H 8.631 8.631 8.993 -0.362 RESID 1 (M): N 123.111 123.111 120.236 2.875 RESID 1 (M): HA 4.728 4.728 4.305 0.423 RESID 1 (M): C 174.846 174.846 174.160 0.686 RESID 1 (M): CA 55.655 55.655 55.025 0.630 RESID 1 (M): CB 32.035 32.035 32.079 -0.044 RESID 1 (M): H 8.641 8.641 8.938 -0.297 RESID 2 (P): HA 4.477 4.477 4.707 -0.230 RESID 2 (P): CB 32.000 32.000 31.678 0.322 RESID 3 (F): N 121.126 121.126 125.365 -4.239 RESID 3 (F): HA 4.366 4.366 4.609 -0.243 RESID 3 (F): CA 60.862 60.862 59.410 1.452 RESID 3 (F): CB 39.368 39.368 40.558 -1.190 RESID 3 (F): H 8.177 8.177 8.814 -0.637 RESID 4 (A): N 121.170 121.170 122.958 -1.788 RESID 4 (A): HA 3.835 3.835 4.127 -0.292 RESID 4 (A): C 181.522 181.522 179.283 2.239 RESID 4 (A): CA 55.454 55.454 56.013 -0.559 RESID 4 (A): CB 19.436 19.436 18.398 1.038 RESID 4 (A): H 8.444 8.444 8.888 -0.444 RESID 5 (E): N 118.932 118.932 118.342 0.590 RESID 5 (E): HA 3.855 3.855 3.898 -0.043 RESID 5 (E): C 177.971 177.971 178.086 -0.115 RESID 5 (E): CA 60.631 60.631 60.362 0.269 RESID 5 (E): CB 28.761 28.761 28.513 0.248 RESID 5 (E): H 8.454 8.454 8.610 -0.156 RESID 6 (D): N 120.471 120.471 119.307 1.164 RESID 6 (D): C 178.885 178.885 178.026 0.859 RESID 6 (D): CA 57.072 57.072 57.539 -0.467 RESID 6 (D): CB 39.132 39.132 40.653 -1.521 RESID 6 (D): H 8.316 8.316 8.496 -0.180 RESID 7 (K): N 118.335 118.335 118.705 -0.370 RESID 7 (K): HA 3.690 3.690 4.034 -0.344 RESID 7 (K): C 180.080 180.080 178.968 1.112 RESID 7 (K): CA 58.720 58.720 58.603 0.117 RESID 7 (K): CB 31.794 31.794 32.063 -0.269 RESID 7 (K): H 8.249 8.249 7.749 0.500 RESID 8 (T): N 119.222 119.222 118.141 1.081 RESID 8 (T): HA 3.975 3.975 4.010 -0.035 RESID 8 (T): CA 68.453 68.453 67.257 1.196 RESID 8 (T): CB 67.387 67.387 68.894 -1.507 RESID 8 (T): H 7.897 7.897 7.969 -0.072 RESID 9 (Y): N 123.054 123.054 122.915 0.139 RESID 9 (Y): HA 4.253 4.253 4.186 0.067 RESID 9 (Y): C 177.441 177.441 177.587 -0.146 RESID 9 (Y): CA 61.898 61.898 62.174 -0.276 RESID 9 (Y): CB 37.849 37.849 38.487 -0.638 RESID 9 (Y): H 8.605 8.605 8.682 -0.077 RESID 10 (K): N 118.366 118.366 118.671 -0.305 RESID 10 (K): HA 3.594 3.594 3.798 -0.204 RESID 10 (K): C 178.885 178.885 178.847 0.038 RESID 10 (K): CA 60.044 60.044 58.279 1.765 RESID 10 (K): CB 32.045 32.045 31.413 0.632 RESID 10 (K): H 8.066 8.066 7.979 0.087 RESID 11 (Y): N 120.539 120.539 120.332 0.207 RESID 11 (Y): HA 3.990 3.990 4.212 -0.222 RESID 11 (Y): C 178.233 178.233 177.991 0.242 RESID 11 (Y): CA 62.528 62.528 61.488 1.040 RESID 11 (Y): CB 38.363 38.363 38.914 -0.551 RESID 11 (Y): H 7.875 7.875 7.947 -0.072 RESID 12 (I): N 121.893 121.893 119.147 2.746 RESID 12 (I): HA 3.096 3.096 3.989 -0.893 RESID 12 (I): C 177.015 177.015 178.228 -1.213 RESID 12 (I): CA 65.763 65.763 63.481 2.282 RESID 12 (I): CB 37.552 37.552 35.970 1.582 RESID 12 (I): H 8.154 8.154 8.444 -0.290 RESID 13 (C): N 113.894 113.894 118.199 -4.305 RESID 13 (C): HA 3.887 3.887 3.884 0.003 RESID 13 (C): C 178.288 178.288 176.212 2.076 RESID 13 (C): CA 64.337 64.337 61.847 2.490 RESID 13 (C): CB 27.005 27.005 26.499 0.506 RESID 13 (C): H 7.551 7.551 7.737 -0.186 RESID 14 (R): N 119.228 119.228 118.354 0.874 RESID 14 (R): HA 4.070 4.070 4.217 -0.147 RESID 14 (R): C 177.127 177.127 176.537 0.590 RESID 14 (R): CA 58.494 58.494 58.282 0.212 RESID 14 (R): CB 30.422 30.422 30.290 0.132 RESID 14 (R): H 7.991 7.991 7.744 0.247 RESID 15 (N): N 117.367 117.367 116.072 1.295 RESID 15 (N): HA 4.969 4.969 4.875 0.094 RESID 15 (N): CA 52.763 52.763 52.583 0.180 RESID 15 (N): CB 38.585 38.585 38.690 -0.105 RESID 15 (N): H 7.643 7.643 7.728 -0.085 RESID 16 (F): N 122.356 122.356 123.664 -1.308 RESID 16 (F): HA 4.216 4.216 3.844 0.372 RESID 16 (F): C 178.084 178.084 176.619 1.465 RESID 16 (F): CA 63.177 63.177 62.108 1.069 RESID 16 (F): CB 40.589 40.589 38.987 1.602 RESID 16 (F): H 6.992 6.992 7.615 -0.623 RESID 17 (S): N 112.937 112.937 113.782 -0.845 RESID 17 (S): HA 4.199 4.199 4.179 0.020 RESID 17 (S): C 176.726 176.726 174.983 1.743 RESID 17 (S): CA 62.052 62.052 60.231 1.821 RESID 17 (S): CB 62.552 62.552 62.729 -0.177 RESID 17 (S): H 8.840 8.840 8.787 0.053 RESID 18 (N): N 118.809 118.809 120.188 -1.379 RESID 18 (N): HA 4.358 4.358 4.696 -0.338 RESID 18 (N): C 175.967 175.967 175.366 0.601 RESID 18 (N): CA 54.910 54.910 53.784 1.126 RESID 18 (N): CB 37.828 37.828 39.233 -1.405 RESID 18 (N): H 8.130 8.130 8.211 -0.081 RESID 19 (F): N 115.750 115.750 117.553 -1.803 RESID 19 (F): HA 4.285 4.285 4.595 -0.310 RESID 19 (F): C 175.370 175.370 175.621 -0.251 RESID 19 (F): CA 58.862 58.862 57.514 1.348 RESID 19 (F): CB 39.878 39.878 40.325 -0.447 RESID 19 (F): H 8.062 8.062 7.934 0.128 RESID 20 (C): N 113.958 113.958 115.988 -2.030 RESID 20 (C): HA 3.943 3.943 4.297 -0.354 RESID 20 (C): C 173.823 173.823 174.190 -0.367 RESID 20 (C): CA 61.788 61.788 58.520 3.268 RESID 20 (C): CB 27.383 27.383 27.030 0.353 RESID 20 (C): H 6.850 6.850 7.731 -0.881 RESID 21 (N): N 116.691 116.691 118.612 -1.921 RESID 21 (N): HA 4.744 4.744 4.740 0.004 RESID 21 (N): C 175.299 175.299 173.387 1.912 RESID 21 (N): CA 53.290 53.290 53.232 0.058 RESID 21 (N): CB 38.313 38.313 40.165 -1.852 RESID 21 (N): H 8.251 8.251 7.587 0.664 RESID 22 (V): N 122.431 122.431 120.444 1.987 RESID 22 (V): HA 3.550 3.550 4.208 -0.658 RESID 22 (V): C 174.034 174.034 173.773 0.261 RESID 22 (V): CA 63.937 63.937 59.618 4.319 RESID 22 (V): CB 31.523 31.523 35.809 -4.286 RESID 22 (V): H 7.573 7.573 7.998 -0.425 RESID 23 (D): N 127.219 127.219 124.471 2.748 RESID 23 (D): CA 52.186 52.186 53.307 -1.121 RESID 23 (D): CB 38.793 38.793 40.116 -1.323 RESID 23 (D): H 8.687 8.687 8.659 0.028 RESID 24 (V): N 127.835 127.835 124.945 2.890 RESID 24 (V): HA 3.293 3.293 3.840 -0.547 RESID 24 (V): C 176.867 176.867 177.169 -0.302 RESID 24 (V): CA 67.163 67.163 64.745 2.418 RESID 24 (V): CB 32.015 32.015 31.617 0.398 RESID 24 (V): H 9.409 9.409 8.344 1.065 RESID 25 (V): N 114.324 114.324 114.143 0.181 RESID 25 (V): HA 3.519 3.519 3.935 -0.416 RESID 25 (V): C 178.006 178.006 177.300 0.706 RESID 25 (V): CA 66.688 66.688 63.914 2.774 RESID 25 (V): CB 31.532 31.532 30.880 0.652 RESID 25 (V): H 8.038 8.038 8.090 -0.052 RESID 26 (E): N 117.009 117.009 120.138 -3.129 RESID 26 (E): HA 4.091 4.091 4.254 -0.163 RESID 26 (E): C 177.303 177.303 178.776 -1.473 RESID 26 (E): CA 57.432 57.432 58.473 -1.041 RESID 26 (E): CB 28.965 28.965 30.164 -1.199 RESID 26 (E): H 7.220 7.220 8.402 -1.182 RESID 27 (I): N 114.080 114.080 119.811 -5.731 RESID 27 (I): HA 4.361 4.361 3.670 0.691 RESID 27 (I): CA 62.732 62.732 64.975 -2.243 RESID 27 (I): CB 39.591 39.591 37.920 1.671 RESID 27 (I): H 7.647 7.647 7.350 0.297 RESID 28 (L): N 121.867 121.867 119.314 2.553 RESID 28 (L): HA 3.937 3.937 4.095 -0.158 RESID 28 (L): C 175.756 175.756 177.065 -1.309 RESID 28 (L): CA 59.967 59.967 60.180 -0.213 RESID 28 (L): CB 39.513 39.513 38.828 0.685 RESID 28 (L): H 7.434 7.434 7.315 0.119 RESID 29 (P): HA 4.210 4.210 4.279 -0.069 RESID 29 (P): CB 31.310 31.310 31.048 0.262 RESID 30 (Y): N 113.832 113.832 116.065 -2.233 RESID 30 (Y): HA 4.502 4.502 4.423 0.079 RESID 30 (Y): C 174.386 174.386 175.314 -0.928 RESID 30 (Y): CA 57.694 57.694 60.316 -2.622 RESID 30 (Y): CB 39.099 39.099 39.319 -0.220 RESID 30 (Y): H 7.628 7.628 7.499 0.129 RESID 31 (L): N 118.331 118.331 118.975 -0.644 RESID 31 (L): HA 4.877 4.877 4.727 0.150 RESID 31 (L): C 173.849 173.849 175.363 -1.514 RESID 31 (L): CA 51.692 51.692 51.716 -0.024 RESID 31 (L): CB 42.802 42.802 41.820 0.982 RESID 31 (L): H 7.619 7.619 7.462 0.157 RESID 32 (P): HA 4.355 4.355 4.543 -0.188 RESID 32 (P): CB 31.410 31.410 31.606 -0.196 RESID 33 (C): N 110.978 110.978 112.488 -1.510 RESID 33 (C): HA 4.341 4.341 4.199 0.142 RESID 33 (C): C 174.139 174.139 174.080 0.059 RESID 33 (C): CA 56.212 56.212 58.450 -2.238 RESID 33 (C): CB 28.922 28.922 27.424 1.498 RESID 33 (C): H 6.414 6.414 7.492 -1.078 RESID 34 (L): N 123.111 123.111 122.068 1.043 RESID 34 (L): HA 4.606 4.606 4.437 0.169 RESID 34 (L): C 176.646 176.646 176.467 0.179 RESID 34 (L): CA 53.891 53.891 53.943 -0.052 RESID 34 (L): CB 42.691 42.691 42.934 -0.243 RESID 34 (L): H 7.550 7.550 7.274 0.276 RESID 35 (T): N 113.831 113.831 117.192 -3.361 RESID 35 (T): HA 4.205 4.205 4.253 -0.048 RESID 35 (T): C 175.324 175.324 175.972 -0.648 RESID 35 (T): CA 61.200 61.200 62.092 -0.892 RESID 35 (T): CB 71.318 71.318 69.598 1.720 RESID 35 (T): H 8.586 8.586 8.017 0.569 RESID 36 (A): N 124.128 124.128 129.255 -5.127 RESID 36 (A): HA 3.924 3.924 4.270 -0.346 RESID 36 (A): C 180.397 180.397 179.964 0.433 RESID 36 (A): CA 55.920 55.920 55.355 0.565 RESID 36 (A): CB 17.803 17.803 18.799 -0.996 RESID 36 (A): H 8.836 8.836 8.709 0.128 RESID 37 (R): N 116.793 116.793 117.760 -0.967 RESID 37 (R): HA 3.986 3.986 4.107 -0.121 RESID 37 (R): C 179.272 179.272 178.119 1.153 RESID 37 (R): CA 59.232 59.232 59.328 -0.096 RESID 37 (R): CB 29.905 29.905 29.909 -0.004 RESID 37 (R): H 8.060 8.060 8.606 -0.546 RESID 38 (D): N 120.030 120.030 119.919 0.111 RESID 38 (D): HA 4.248 4.248 4.427 -0.179 RESID 38 (D): C 178.885 178.885 178.433 0.452 RESID 38 (D): CA 57.187 57.187 57.023 0.164 RESID 38 (D): CB 40.933 40.933 40.618 0.315 RESID 38 (D): H 7.782 7.782 7.866 -0.084 RESID 39 (Q): N 118.223 118.223 119.108 -0.885 RESID 39 (Q): HA 3.665 3.665 3.929 -0.264 RESID 39 (Q): C 178.041 178.041 178.110 -0.069 RESID 39 (Q): CA 60.601 60.601 58.880 1.722 RESID 39 (Q): CB 27.797 27.797 28.677 -0.880 RESID 39 (Q): H 8.476 8.476 8.370 0.106 RESID 40 (D): N 117.908 117.908 120.007 -2.099 RESID 40 (D): HA 4.253 4.253 4.300 -0.047 RESID 40 (D): C 178.639 178.639 178.386 0.253 RESID 40 (D): CA 56.400 56.400 57.441 -1.041 RESID 40 (D): CB 38.028 38.028 40.745 -2.717 RESID 40 (D): H 8.386 8.386 8.189 0.197 RESID 41 (R): N 120.990 120.990 119.244 1.746 RESID 41 (R): HA 4.042 4.042 4.002 0.040 RESID 41 (R): C 179.795 179.795 178.858 0.937 RESID 41 (R): CA 59.445 59.445 59.686 -0.241 RESID 41 (R): CB 30.258 30.258 30.302 -0.044 RESID 41 (R): H 8.130 8.130 7.760 0.370 RESID 42 (L): N 121.219 121.219 119.853 1.366 RESID 42 (L): HA 3.935 3.935 4.105 -0.170 RESID 42 (L): C 178.850 178.850 178.917 -0.067 RESID 42 (L): CA 58.267 58.267 57.831 0.435 RESID 42 (L): CB 42.033 42.033 41.567 0.466 RESID 42 (L): H 8.179 8.179 7.754 0.425 RESID 43 (R): N 119.310 119.310 120.015 -0.705 RESID 43 (R): HA 3.724 3.724 3.892 -0.168 RESID 43 (R): C 179.099 179.099 178.425 0.674 RESID 43 (R): CA 60.814 60.814 59.865 0.949 RESID 43 (R): CB 30.179 30.179 30.199 -0.020 RESID 43 (R): H 8.296 8.296 8.530 -0.234 RESID 44 (A): N 121.305 121.305 120.065 1.240 RESID 44 (A): HA 4.103 4.103 4.068 0.035 RESID 44 (A): C 180.924 180.924 179.526 1.398 RESID 44 (A): CA 55.225 55.225 55.224 0.001 RESID 44 (A): CB 18.096 18.096 18.502 -0.405 RESID 44 (A): H 7.774 7.774 8.403 -0.629 RESID 45 (T): N 115.017 115.017 115.868 -0.851 RESID 45 (T): HA 3.879 3.879 4.041 -0.162 RESID 45 (T): CA 66.327 66.327 66.565 -0.238 RESID 45 (T): CB 68.809 68.809 68.807 0.002 RESID 45 (T): H 8.167 8.167 7.701 0.466 RESID 46 (C): N 123.609 123.609 120.886 2.723 RESID 46 (C): HA 4.019 4.019 4.543 -0.524 RESID 46 (C): C 178.077 178.077 176.262 1.815 RESID 46 (C): CA 62.945 62.945 62.238 0.707 RESID 46 (C): CB 26.139 26.139 27.179 -1.040 RESID 46 (C): H 8.084 8.084 8.516 -0.432 RESID 47 (T): N 115.520 115.520 114.726 0.794 RESID 47 (T): HA 3.915 3.915 4.173 -0.258 RESID 47 (T): CA 66.063 66.063 65.072 0.991 RESID 47 (T): CB 69.245 69.245 68.846 0.399 RESID 47 (T): H 7.735 7.735 7.658 0.077 RESID 48 (L): N 120.099 120.099 121.005 -0.906 RESID 48 (L): HA 4.226 4.226 4.211 0.015 RESID 48 (L): CA 57.563 57.563 57.228 0.335 RESID 48 (L): CB 43.625 43.625 42.594 1.031 RESID 48 (L): H 7.464 7.464 7.724 -0.260 RESID 49 (S): N 111.979 111.979 111.429 0.550 RESID 49 (S): HA 4.661 4.661 4.562 0.099 RESID 49 (S): C 175.581 175.581 175.110 0.471 RESID 49 (S): CA 59.590 59.590 58.804 0.786 RESID 49 (S): CB 65.335 65.335 65.161 0.174 RESID 49 (S): H 8.781 8.781 8.399 0.382 RESID 50 (G): N 110.194 110.194 108.851 1.343 RESID 50 (G): C 175.123 175.123 172.986 2.137 RESID 50 (G): CA 44.902 44.902 45.511 -0.609 RESID 50 (G): H 7.955 7.955 7.723 0.232 RESID 51 (N): N 121.050 121.050 121.805 -0.755 RESID 51 (N): HA 4.250 4.250 4.783 -0.533 RESID 51 (N): C 176.403 176.403 176.651 -0.248 RESID 51 (N): CA 59.303 59.303 54.031 5.272 RESID 51 (N): CB 41.599 41.599 39.352 2.247 RESID 51 (N): H 8.898 8.898 8.627 0.271 RESID 52 (R): N 119.825 119.825 120.902 -1.077 RESID 52 (R): HA 4.038 4.038 4.055 -0.017 RESID 52 (R): C 178.850 178.850 176.577 2.273 RESID 52 (R): CA 61.064 61.064 59.733 1.331 RESID 52 (R): CB 30.023 30.023 30.099 -0.076 RESID 52 (R): H 8.696 8.696 8.720 -0.024 RESID 53 (D): N 116.032 116.032 115.468 0.564 RESID 53 (D): HA 4.546 4.546 4.793 -0.247 RESID 53 (D): C 178.996 178.996 178.883 0.113 RESID 53 (D): CA 56.079 56.079 57.208 -1.129 RESID 53 (D): CB 38.371 38.371 40.610 -2.239 RESID 53 (D): H 9.036 9.036 8.687 0.349 RESID 54 (T): N 115.848 115.848 117.857 -2.009 RESID 54 (T): HA 3.746 3.746 4.127 -0.381 RESID 54 (T): CA 67.885 67.885 66.103 1.782 RESID 54 (T): CB 66.953 66.953 68.886 -1.933 RESID 54 (T): H 7.782 7.782 8.041 -0.259 RESID 55 (L): N 125.987 125.987 122.631 3.356 RESID 55 (L): HA 3.554 3.554 4.056 -0.502 RESID 55 (L): C 177.901 177.901 178.207 -0.306 RESID 55 (L): CA 58.453 58.453 59.072 -0.619 RESID 55 (L): CB 41.863 41.863 41.721 0.142 RESID 55 (L): H 8.740 8.740 8.731 0.009 RESID 56 (W): N 116.672 116.672 118.886 -2.214 RESID 56 (W): HA 4.080 4.080 4.481 -0.401 RESID 56 (W): C 179.588 179.588 178.935 0.653 RESID 56 (W): CA 61.481 61.481 62.126 -0.645 RESID 56 (W): CB 29.192 29.192 28.988 0.204 RESID 56 (W): H 7.642 7.642 7.972 -0.330 RESID 57 (H): N 115.754 115.754 118.618 -2.864 RESID 57 (H): HA 4.276 4.276 4.335 -0.059 RESID 57 (H): C 177.514 177.514 177.162 0.352 RESID 57 (H): CA 58.952 58.952 58.208 0.744 RESID 57 (H): CB 28.002 28.002 30.383 -2.381 RESID 57 (H): H 7.407 7.407 7.832 -0.425 RESID 58 (L): N 123.934 123.934 122.387 1.547 RESID 58 (L): HA 3.787 3.787 3.847 -0.060 RESID 58 (L): C 178.115 178.115 177.720 0.395 RESID 58 (L): CA 58.909 58.909 58.218 0.691 RESID 58 (L): CB 40.815 40.815 41.575 -0.761 RESID 58 (L): H 8.996 8.996 8.256 0.740 RESID 59 (F): N 117.721 117.721 116.701 1.020 RESID 59 (F): HA 3.935 3.935 3.856 0.079 RESID 59 (F): C 176.987 176.987 177.998 -1.011 RESID 59 (F): CA 60.113 60.113 62.384 -2.271 RESID 59 (F): CB 36.960 36.960 38.179 -1.219 RESID 59 (F): H 8.201 8.201 8.573 -0.372 RESID 60 (N): N 115.695 115.695 118.542 -2.847 RESID 60 (N): HA 3.919 3.919 4.416 -0.497 RESID 60 (N): C 176.670 176.670 177.324 -0.654 RESID 60 (N): CA 56.756 56.756 56.549 0.207 RESID 60 (N): CB 39.318 39.318 38.513 0.805 RESID 60 (N): H 7.666 7.666 8.059 -0.393 RESID 61 (T): N 115.110 115.110 116.658 -1.548 RESID 61 (T): HA 3.733 3.733 3.997 -0.264 RESID 61 (T): CA 66.319 66.319 66.049 0.270 RESID 61 (T): CB 69.174 69.174 68.495 0.679 RESID 61 (T): H 7.782 7.782 8.122 -0.340 RESID 62 (L): N 121.559 121.559 122.683 -1.124 RESID 62 (L): HA 3.489 3.489 4.019 -0.530 RESID 62 (L): C 176.600 176.600 177.506 -0.906 RESID 62 (L): CA 57.965 57.965 57.939 0.026 RESID 62 (L): CB 42.335 42.335 41.361 0.974 RESID 62 (L): H 8.362 8.362 7.702 0.660 RESID 63 (Q): N 109.150 109.150 115.568 -6.418 RESID 63 (Q): HA 2.077 2.077 3.607 -1.530 RESID 63 (Q): C 175.194 175.194 177.279 -2.085 RESID 63 (Q): CA 56.266 56.266 57.566 -1.300 RESID 63 (Q): CB 25.694 25.694 27.877 -2.183 RESID 63 (Q): H 6.458 6.458 7.629 -1.171 RESID 64 (R): N 116.029 116.029 117.980 -1.951 RESID 64 (R): HA 4.098 4.098 4.220 -0.122 RESID 64 (R): C 176.459 176.459 176.274 0.185 RESID 64 (R): CA 56.143 56.143 56.435 -0.292 RESID 64 (R): CB 30.584 30.584 30.458 0.126 RESID 64 (R): H 6.596 6.596 7.252 -0.656 RESID 65 (R): N 120.422 120.422 119.842 0.580 RESID 65 (R): HA 4.834 4.834 4.796 0.038 RESID 65 (R): C 173.436 173.436 174.948 -1.512 RESID 65 (R): CA 51.545 51.545 52.248 -0.703 RESID 65 (R): CB 28.996 28.996 30.096 -1.100 RESID 65 (R): H 7.932 7.932 7.447 0.485 RESID 66 (P): HA 4.574 4.574 4.537 0.037 RESID 66 (P): CB 32.059 32.059 32.165 -0.106 RESID 67 (G): N 111.953 111.953 106.892 5.061 RESID 67 (G): C 177.057 177.057 173.909 3.148 RESID 67 (G): CA 46.307 46.307 45.550 0.757 RESID 67 (G): H 9.198 9.198 7.918 1.280 RESID 68 (W): N 117.467 117.467 123.942 -6.475 RESID 68 (W): HA 4.342 4.342 5.270 -0.928 RESID 68 (W): C 177.690 177.690 175.698 1.992 RESID 68 (W): CA 60.116 60.116 57.450 2.666 RESID 68 (W): CB 29.190 29.190 29.084 0.106 RESID 68 (W): H 7.647 7.647 7.880 -0.233 RESID 69 (V): N 121.482 121.482 120.710 0.772 RESID 69 (V): HA 2.637 2.637 3.362 -0.725 RESID 69 (V): C 177.993 177.993 177.247 0.746 RESID 69 (V): CA 67.466 67.466 65.944 1.522 RESID 69 (V): CB 30.026 30.026 30.430 -0.404 RESID 69 (V): H 6.666 6.666 7.349 -0.683 RESID 70 (E): N 116.350 116.350 119.408 -3.058 RESID 70 (E): HA 3.825 3.825 3.817 0.008 RESID 70 (E): C 180.362 180.362 179.000 1.362 RESID 70 (E): CA 59.221 59.221 59.319 -0.098 RESID 70 (E): CB 27.305 27.305 28.525 -1.220 RESID 70 (E): H 7.410 7.410 8.439 -1.029 RESID 71 (Y): N 116.750 116.750 118.252 -1.502 RESID 71 (Y): HA 4.450 4.450 4.401 0.049 RESID 71 (Y): C 178.411 178.411 178.544 -0.133 RESID 71 (Y): CA 61.602 61.602 60.393 1.209 RESID 71 (Y): CB 38.355 38.355 38.306 0.049 RESID 71 (Y): H 7.159 7.159 7.227 -0.068 RESID 72 (F): N 121.610 121.610 121.487 0.123 RESID 72 (F): HA 4.502 4.502 4.223 0.279 RESID 72 (F): CA 60.820 60.820 61.613 -0.793 RESID 72 (F): CB 40.049 40.049 39.291 0.758 RESID 72 (F): H 9.007 9.007 8.531 0.476 RESID 73 (I): N 119.200 119.200 118.526 0.674 RESID 73 (I): HA 3.180 3.180 3.489 -0.309 RESID 73 (I): C 177.620 177.620 177.574 0.046 RESID 73 (I): CA 67.197 67.197 65.505 1.692 RESID 73 (I): CB 39.023 39.023 37.577 1.446 RESID 73 (I): H 8.644 8.644 8.693 -0.049 RESID 74 (A): N 119.624 119.624 120.354 -0.730 RESID 74 (A): HA 3.954 3.954 4.031 -0.077 RESID 74 (A): C 181.030 181.030 178.900 2.130 RESID 74 (A): CA 55.411 55.411 54.713 0.698 RESID 74 (A): CB 18.136 18.136 18.030 0.106 RESID 74 (A): H 7.476 7.476 7.683 -0.207 RESID 75 (A): N 123.625 123.625 122.288 1.337 RESID 75 (A): HA 3.838 3.838 3.526 0.312 RESID 75 (A): C 179.272 179.272 179.295 -0.023 RESID 75 (A): CA 55.102 55.102 54.292 0.810 RESID 75 (A): CB 19.593 19.593 18.409 1.184 RESID 75 (A): H 8.524 8.524 7.322 1.202 RESID 76 (L): N 118.114 118.114 120.107 -1.993 RESID 76 (L): HA 3.672 3.672 3.975 -0.303 RESID 76 (L): C 180.001 180.001 178.892 1.109 RESID 76 (L): CA 58.256 58.256 57.120 1.136 RESID 76 (L): CB 41.619 41.619 40.251 1.368 RESID 76 (L): H 8.153 8.153 7.573 0.580 RESID 77 (R): N 117.830 117.830 119.081 -1.251 RESID 77 (R): HA 3.447 3.447 3.977 -0.530 RESID 77 (R): C 180.889 180.889 178.795 2.094 RESID 77 (R): CA 61.066 61.066 59.169 1.897 RESID 77 (R): CB 29.197 29.197 29.971 -0.774 RESID 77 (R): H 7.945 7.945 7.930 0.015 RESID 78 (G): N 110.202 110.202 107.420 2.782 RESID 78 (G): C 174.807 174.807 175.500 -0.693 RESID 78 (G): CA 46.560 46.560 46.200 0.360 RESID 78 (G): H 8.269 8.269 7.543 0.726 RESID 79 (C): N 115.567 115.567 116.525 -0.958 RESID 79 (C): HA 4.389 4.389 4.555 -0.166 RESID 79 (C): C 173.025 173.025 174.570 -1.545 RESID 79 (C): CA 59.957 59.957 57.762 2.195 RESID 79 (C): CB 27.805 27.805 27.603 0.202 RESID 79 (C): H 7.132 7.132 7.407 -0.275 RESID 80 (E): N 111.759 111.759 115.860 -4.101 RESID 80 (E): HA 3.733 3.733 3.962 -0.229 RESID 80 (E): C 175.827 175.827 174.962 0.865 RESID 80 (E): CA 57.467 57.467 57.907 -0.440 RESID 80 (E): CB 24.717 24.717 27.022 -2.305 RESID 80 (E): H 7.772 7.772 7.817 -0.045 RESID 81 (L): N 124.692 124.692 120.975 3.717 RESID 81 (L): HA 4.691 4.691 4.496 0.195 RESID 81 (L): CA 52.955 52.955 53.629 -0.674 RESID 81 (L): CB 39.391 39.391 40.422 -1.031 RESID 81 (L): H 8.167 8.167 8.065 0.102 RESID 82 (V): N 118.320 118.320 123.011 -4.691 RESID 82 (V): HA 3.177 3.177 3.523 -0.346 RESID 82 (V): CA 66.710 66.710 66.960 -0.250 RESID 82 (V): CB 31.948 31.948 31.936 0.012 RESID 82 (V): H 7.141 7.141 7.537 -0.396 RESID 83 (D): N 118.733 118.733 119.004 -0.271 RESID 83 (D): HA 4.332 4.332 4.311 0.021 RESID 83 (D): C 178.674 178.674 178.320 0.354 RESID 83 (D): CA 56.443 56.443 57.637 -1.194 RESID 83 (D): CB 36.829 36.829 40.078 -3.249 RESID 83 (D): H 8.385 8.385 8.774 -0.389 RESID 84 (L): N 121.026 121.026 118.808 2.218 RESID 84 (L): HA 3.979 3.979 4.163 -0.184 RESID 84 (L): C 178.796 178.796 178.551 0.245 RESID 84 (L): CA 57.522 57.522 57.232 0.290 RESID 84 (L): CB 42.495 42.495 41.515 0.980 RESID 84 (L): H 7.770 7.770 8.057 -0.287 RESID 85 (A): N 121.525 121.525 121.637 -0.112 RESID 85 (A): HA 3.661 3.661 4.036 -0.375 RESID 85 (A): C 179.322 179.322 178.930 0.392 RESID 85 (A): CA 55.841 55.841 54.638 1.203 RESID 85 (A): CB 18.927 18.927 18.578 0.350 RESID 85 (A): H 8.126 8.126 7.129 0.997 RESID 86 (D): N 115.349 115.349 119.389 -4.040 RESID 86 (D): HA 4.273 4.273 4.377 -0.104 RESID 86 (D): C 178.463 178.463 178.269 0.194 RESID 86 (D): CA 55.711 55.711 57.643 -1.932 RESID 86 (D): CB 37.162 37.162 41.294 -4.132 RESID 86 (D): H 8.410 8.410 8.515 -0.105 RESID 87 (E): N 122.529 122.529 118.517 4.012 RESID 87 (E): HA 4.036 4.036 4.188 -0.152 RESID 87 (E): C 178.508 178.508 179.071 -0.563 RESID 87 (E): CA 59.354 59.354 59.002 0.352 RESID 87 (E): CB 28.273 28.273 29.527 -1.254 RESID 87 (E): H 8.012 8.012 8.531 -0.519 RESID 88 (V): N 119.148 119.148 120.078 -0.930 RESID 88 (V): HA 3.330 3.330 4.013 -0.683 RESID 88 (V): C 177.240 177.240 177.822 -0.582 RESID 88 (V): CA 67.249 67.249 64.733 2.516 RESID 88 (V): CB 31.529 31.529 31.329 0.200 RESID 88 (V): H 8.291 8.291 7.313 0.978 RESID 89 (A): N 120.709 120.709 123.691 -2.982 RESID 89 (A): HA 3.915 3.915 4.083 -0.168 RESID 89 (A): C 180.186 180.186 179.561 0.625 RESID 89 (A): CA 56.059 56.059 55.312 0.747 RESID 89 (A): CB 18.235 18.235 18.519 -0.284 RESID 89 (A): H 8.548 8.548 8.140 0.408 RESID 90 (S): N 113.035 113.035 114.101 -1.066 RESID 90 (S): HA 4.047 4.047 4.202 -0.155 RESID 90 (S): C 177.564 177.564 176.424 1.140 RESID 90 (S): CA 61.771 61.771 61.142 0.629 RESID 90 (S): CB 62.907 62.907 63.191 -0.284 RESID 90 (S): H 7.969 7.969 7.996 -0.027 RESID 91 (V): N 123.417 123.417 123.735 -0.318 RESID 91 (V): HA 3.347 3.347 3.545 -0.198 RESID 91 (V): C 178.428 178.428 177.795 0.633 RESID 91 (V): CA 66.129 66.129 66.516 -0.387 RESID 91 (V): CB 31.771 31.771 31.218 0.552 RESID 91 (V): H 7.713 7.713 7.324 0.389 RESID 92 (Y): N 121.458 121.458 120.109 1.349 RESID 92 (Y): HA 4.191 4.191 4.421 -0.230 RESID 92 (Y): CA 60.994 60.994 60.010 0.984 RESID 92 (Y): CB 38.985 38.985 38.667 0.318 RESID 92 (Y): H 8.395 8.395 8.483 -0.088 RESID 93 (Q): N 115.549 115.549 115.915 -0.366 RESID 93 (Q): HA 3.711 3.711 4.037 -0.326 RESID 93 (Q): CA 58.094 58.094 57.224 0.870 RESID 93 (Q): CB 28.298 28.298 28.829 -0.531 RESID 93 (Q): H 8.167 8.167 7.754 0.413 RESID 94 (S): N 115.923 115.923 115.444 0.479 RESID 94 (S): HA 4.096 4.096 4.247 -0.151 RESID 94 (S): CA 60.971 60.971 60.368 0.603 RESID 94 (S): CB 62.635 62.635 64.055 -1.420 RESID 94 (S): H 7.642 7.642 7.461 0.181 RESID 95 (Y): N 119.565 119.565 121.415 -1.850 RESID 95 (Y): HA 4.759 4.759 4.529 0.230 RESID 95 (Y): C 175.334 175.334 174.059 1.275 RESID 95 (Y): CA 57.698 57.698 57.023 0.675 RESID 95 (Y): CB 39.319 39.319 36.674 2.645 RESID 95 (Y): H 7.069 7.069 7.730 -0.661 RESID 96 (Q): N 119.872 119.872 119.766 0.106 RESID 96 (Q): HA 4.365 4.365 3.955 0.410 RESID 96 (Q): C 173.612 173.612 174.096 -0.484 RESID 96 (Q): CA 54.336 54.336 56.140 -1.804 RESID 96 (Q): CB 28.494 28.494 27.183 1.311 RESID 96 (Q): H 7.409 7.409 7.769 -0.360 RESID 97 (P): HA 4.318 4.318 2.879 1.439 RESID 97 (P): CA 63.014 63.014 63.608 -0.594 RESID 97 (P): CB 32.098 32.098 32.248 -0.150 RESID 98 (R): N 121.759 121.759 117.350 4.409 RESID 98 (R): HA 4.342 4.342 4.695 -0.353 RESID 98 (R): C 176.848 176.848 175.006 1.842 RESID 98 (R): CA 56.221 56.221 55.218 1.003 RESID 98 (R): CB 31.087 31.087 31.854 -0.767 RESID 98 (R): H 8.423 8.423 7.500 0.923 RESID 99 (T): N 115.292 115.292 113.168 2.124 RESID 99 (T): HA 4.323 4.323 4.487 -0.164 RESID 99 (T): C 174.350 174.350 174.695 -0.345 RESID 99 (T): CA 61.906 61.906 62.860 -0.954 RESID 99 (T): CB 70.180 70.180 69.306 0.874 RESID 99 (T): H 8.179 8.179 8.278 -0.099 N HA C CA CB H RESID 1 (M): 2.875 0.423 0.686 0.630 -0.044 -0.297 RESID 2 (P): ----- -0.230 ----- ----- 0.322 ----- RESID 3 (F): -4.239 -0.243 ----- 1.452 -1.190 -0.637 RESID 4 (A): -1.788 -0.292 2.239 -0.559 1.038 -0.444 RESID 5 (E): 0.590 -0.043 -0.115 0.269 0.248 -0.156 RESID 6 (D): 1.164 ----- 0.859 -0.467 -1.521 -0.180 RESID 7 (K): -0.370 -0.344 1.112 0.117 -0.269 0.500 RESID 8 (T): 1.081 -0.035 ----- 1.196 -1.507 -0.072 RESID 9 (Y): 0.139 0.067 -0.146 -0.276 -0.638 -0.077 RESID 10 (K): -0.305 -0.204 0.038 1.765 0.632 0.087 RESID 11 (Y): 0.207 -0.222 0.242 1.040 -0.551 -0.072 RESID 12 (I): 2.746 -0.893 -1.213 2.282 1.582 -0.290 RESID 13 (C): -4.305 0.003 2.076 2.490 0.506 -0.186 RESID 14 (R): 0.874 -0.147 0.590 0.212 0.132 0.247 RESID 15 (N): 1.295 0.094 ----- 0.180 -0.105 -0.085 RESID 16 (F): -1.308 0.372 1.465 1.069 1.602 -0.623 RESID 17 (S): -0.845 0.020 1.743 1.821 -0.177 0.053 RESID 18 (N): -1.379 -0.338 0.601 1.126 -1.405 -0.081 RESID 19 (F): -1.803 -0.310 -0.251 1.348 -0.447 0.128 RESID 20 (C): -2.030 -0.354 -0.367 3.268 0.353 -0.881 RESID 21 (N): -1.921 0.004 1.912 0.058 -1.852 0.664 RESID 22 (V): 1.987 -0.658 0.261 4.319 -4.286 -0.425 RESID 23 (D): 2.748 ----- ----- -1.121 -1.323 0.028 RESID 24 (V): 2.890 -0.547 -0.302 2.418 0.398 1.065 RESID 25 (V): 0.181 -0.416 0.706 2.774 0.652 -0.052 RESID 26 (E): -3.129 -0.163 -1.473 -1.041 -1.199 -1.182 RESID 27 (I): -5.731 0.691 ----- -2.243 1.671 0.297 RESID 28 (L): 2.553 -0.158 -1.309 -0.213 0.685 0.119 RESID 29 (P): ----- -0.069 ----- ----- 0.262 ----- RESID 30 (Y): -2.233 0.079 -0.928 -2.622 -0.220 0.129 RESID 31 (L): -0.644 0.150 -1.514 -0.024 0.982 0.157 RESID 32 (P): ----- -0.188 ----- ----- -0.196 ----- RESID 33 (C): -1.510 0.142 0.059 -2.238 1.498 -1.078 RESID 34 (L): 1.043 0.169 0.179 -0.052 -0.243 0.276 RESID 35 (T): -3.361 -0.048 -0.648 -0.892 1.720 0.569 RESID 36 (A): -5.127 -0.346 0.433 0.565 -0.996 0.128 RESID 37 (R): -0.967 -0.121 1.153 -0.096 -0.004 -0.546 RESID 38 (D): 0.111 -0.179 0.452 0.164 0.315 -0.084 RESID 39 (Q): -0.885 -0.264 -0.069 1.722 -0.880 0.106 RESID 40 (D): -2.099 -0.047 0.253 -1.041 -2.717 0.197 RESID 41 (R): 1.746 0.040 0.937 -0.241 -0.044 0.370 RESID 42 (L): 1.366 -0.170 -0.067 0.435 0.466 0.425 RESID 43 (R): -0.705 -0.168 0.674 0.949 -0.020 -0.234 RESID 44 (A): 1.240 0.035 1.398 0.001 -0.405 -0.629 RESID 45 (T): -0.851 -0.162 ----- -0.238 0.002 0.466 RESID 46 (C): 2.723 -0.524 1.815 0.707 -1.040 -0.432 RESID 47 (T): 0.794 -0.258 ----- 0.991 0.399 0.077 RESID 48 (L): -0.906 0.015 ----- 0.335 1.031 -0.260 RESID 49 (S): 0.550 0.099 0.471 0.786 0.174 0.382 RESID 50 (G): 1.343 ----- 2.137 -0.609 ----- 0.232 RESID 51 (N): -0.755 -0.533 -0.248 5.272 2.247 0.271 RESID 52 (R): -1.077 -0.017 2.273 1.331 -0.076 -0.024 RESID 53 (D): 0.564 -0.247 0.113 -1.129 -2.239 0.349 RESID 54 (T): -2.009 -0.381 ----- 1.782 -1.933 -0.259 RESID 55 (L): 3.356 -0.502 -0.306 -0.619 0.142 0.009 RESID 56 (W): -2.214 -0.401 0.653 -0.645 0.204 -0.330 RESID 57 (H): -2.864 -0.059 0.352 0.744 -2.381 -0.425 RESID 58 (L): 1.547 -0.060 0.395 0.691 -0.761 0.740 RESID 59 (F): 1.020 0.079 -1.011 -2.271 -1.219 -0.372 RESID 60 (N): -2.847 -0.497 -0.654 0.207 0.805 -0.393 RESID 61 (T): -1.548 -0.264 ----- 0.270 0.679 -0.340 RESID 62 (L): -1.124 -0.530 -0.906 0.026 0.974 0.660 RESID 63 (Q): -6.418 -1.530 -2.085 -1.300 -2.183 -1.171 RESID 64 (R): -1.951 -0.122 0.185 -0.292 0.126 -0.656 RESID 65 (R): 0.580 0.038 -1.512 -0.703 -1.100 0.485 RESID 66 (P): ----- 0.037 ----- ----- -0.106 ----- RESID 67 (G): 5.061 ----- 3.148 0.757 ----- 1.280 RESID 68 (W): -6.475 -0.928 1.992 2.666 0.106 -0.233 RESID 69 (V): 0.772 -0.725 0.746 1.522 -0.404 -0.683 RESID 70 (E): -3.058 0.008 1.362 -0.098 -1.220 -1.029 RESID 71 (Y): -1.502 0.049 -0.133 1.209 0.049 -0.068 RESID 72 (F): 0.123 0.279 ----- -0.793 0.758 0.476 RESID 73 (I): 0.674 -0.309 0.046 1.692 1.446 -0.049 RESID 74 (A): -0.730 -0.077 2.130 0.698 0.106 -0.207 RESID 75 (A): 1.337 0.312 -0.023 0.810 1.184 1.202 RESID 76 (L): -1.993 -0.303 1.109 1.136 1.368 0.580 RESID 77 (R): -1.251 -0.530 2.094 1.897 -0.774 0.015 RESID 78 (G): 2.782 ----- -0.693 0.360 ----- 0.726 RESID 79 (C): -0.958 -0.166 -1.545 2.195 0.202 -0.275 RESID 80 (E): -4.101 -0.229 0.865 -0.440 -2.305 -0.045 RESID 81 (L): 3.717 0.195 ----- -0.674 -1.031 0.102 RESID 82 (V): -4.691 -0.346 ----- -0.250 0.012 -0.396 RESID 83 (D): -0.271 0.021 0.354 -1.194 -3.249 -0.389 RESID 84 (L): 2.218 -0.184 0.245 0.290 0.980 -0.287 RESID 85 (A): -0.112 -0.375 0.392 1.203 0.350 0.997 RESID 86 (D): -4.040 -0.104 0.194 -1.932 -4.132 -0.105 RESID 87 (E): 4.012 -0.152 -0.563 0.352 -1.254 -0.519 RESID 88 (V): -0.930 -0.683 -0.582 2.516 0.200 0.978 RESID 89 (A): -2.982 -0.168 0.625 0.747 -0.284 0.408 RESID 90 (S): -1.066 -0.155 1.140 0.629 -0.284 -0.027 RESID 91 (V): -0.318 -0.198 0.633 -0.387 0.552 0.389 RESID 92 (Y): 1.349 -0.230 ----- 0.984 0.318 -0.088 RESID 93 (Q): -0.366 -0.326 ----- 0.870 -0.531 0.413 RESID 94 (S): 0.479 -0.151 ----- 0.603 -1.420 0.181 RESID 95 (Y): -1.850 0.230 1.275 0.675 2.645 -0.661 RESID 96 (Q): 0.106 0.410 -0.484 -1.804 1.311 -0.360 RESID 97 (P): ----- 1.439 ----- -0.594 -0.150 ----- RESID 98 (R): 4.409 -0.353 1.842 1.003 -0.767 0.923 RESID 99 (T): 2.124 -0.164 -0.345 -0.954 0.874 -0.099 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 95 Average Difference: 0.431 +/- 2.351 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 101 Average Difference: 0.144 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 79 Average Difference: -0.373 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 96 Average Difference: -0.426 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 97 Average Difference: 0.185 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 95 Average Difference: 0.010 +/- 0.502 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 118.676 -2.983 RESID 0 (S): HA 4.531 4.531 4.782 -0.251 RESID 0 (S): C 174.557 174.557 173.675 0.882 RESID 0 (S): CA 58.478 58.478 58.420 0.058 RESID 0 (S): CB 64.380 64.380 61.915 2.465 RESID 0 (S): H 8.631 8.631 8.336 0.295 RESID 1 (M): N 123.111 123.111 120.064 3.047 RESID 1 (M): HA 4.728 4.728 4.948 -0.220 RESID 1 (M): C 174.846 174.846 173.331 1.515 RESID 1 (M): CA 55.655 55.655 53.589 2.066 RESID 1 (M): CB 32.035 32.035 33.952 -1.917 RESID 1 (M): H 8.641 8.641 7.860 0.781 RESID 2 (P): HA 4.477 4.477 4.767 -0.290 RESID 2 (P): CB 32.000 32.000 31.687 0.313 RESID 3 (F): N 121.126 121.126 124.953 -3.827 RESID 3 (F): HA 4.366 4.366 4.477 -0.111 RESID 3 (F): CA 60.862 60.862 60.383 0.479 RESID 3 (F): CB 39.368 39.368 40.669 -1.301 RESID 3 (F): H 8.177 8.177 9.329 -1.152 RESID 4 (A): N 121.170 121.170 120.395 0.775 RESID 4 (A): HA 3.835 3.835 4.174 -0.339 RESID 4 (A): C 181.522 181.522 178.877 2.645 RESID 4 (A): CA 55.454 55.454 54.679 0.774 RESID 4 (A): CB 19.436 19.436 18.573 0.863 RESID 4 (A): H 8.444 8.444 8.916 -0.472 RESID 5 (E): N 118.932 118.932 119.780 -0.848 RESID 5 (E): HA 3.855 3.855 4.008 -0.153 RESID 5 (E): C 177.971 177.971 178.028 -0.057 RESID 5 (E): CA 60.631 60.631 59.906 0.725 RESID 5 (E): CB 28.761 28.761 28.547 0.214 RESID 5 (E): H 8.454 8.454 8.677 -0.223 RESID 6 (D): N 120.471 120.471 118.344 2.127 RESID 6 (D): C 178.885 178.885 177.955 0.930 RESID 6 (D): CA 57.072 57.072 57.409 -0.337 RESID 6 (D): CB 39.132 39.132 40.480 -1.348 RESID 6 (D): H 8.316 8.316 8.651 -0.335 RESID 7 (K): N 118.335 118.335 118.372 -0.037 RESID 7 (K): HA 3.690 3.690 4.027 -0.337 RESID 7 (K): C 180.080 180.080 179.019 1.061 RESID 7 (K): CA 58.720 58.720 58.262 0.458 RESID 7 (K): CB 31.794 31.794 31.222 0.572 RESID 7 (K): H 8.249 8.249 7.353 0.896 RESID 8 (T): N 119.222 119.222 117.922 1.300 RESID 8 (T): HA 3.975 3.975 4.144 -0.169 RESID 8 (T): CA 68.453 68.453 67.288 1.165 RESID 8 (T): CB 67.387 67.387 68.839 -1.452 RESID 8 (T): H 7.897 7.897 8.166 -0.269 RESID 9 (Y): N 123.054 123.054 122.737 0.317 RESID 9 (Y): HA 4.253 4.253 4.227 0.026 RESID 9 (Y): C 177.441 177.441 177.027 0.414 RESID 9 (Y): CA 61.898 61.898 62.156 -0.258 RESID 9 (Y): CB 37.849 37.849 38.599 -0.750 RESID 9 (Y): H 8.605 8.605 8.727 -0.122 RESID 10 (K): N 118.366 118.366 116.531 1.835 RESID 10 (K): HA 3.594 3.594 3.774 -0.180 RESID 10 (K): C 178.885 178.885 178.249 0.636 RESID 10 (K): CA 60.044 60.044 58.705 1.339 RESID 10 (K): CB 32.045 32.045 32.233 -0.188 RESID 10 (K): H 8.066 8.066 7.948 0.118 RESID 11 (Y): N 120.539 120.539 119.847 0.692 RESID 11 (Y): HA 3.990 3.990 4.291 -0.301 RESID 11 (Y): C 178.233 178.233 177.607 0.626 RESID 11 (Y): CA 62.528 62.528 61.176 1.352 RESID 11 (Y): CB 38.363 38.363 39.469 -1.106 RESID 11 (Y): H 7.875 7.875 7.479 0.396 RESID 12 (I): N 121.893 121.893 119.412 2.481 RESID 12 (I): HA 3.096 3.096 4.012 -0.916 RESID 12 (I): C 177.015 177.015 176.934 0.081 RESID 12 (I): CA 65.763 65.763 63.422 2.341 RESID 12 (I): CB 37.552 37.552 36.675 0.877 RESID 12 (I): H 8.154 8.154 8.290 -0.136 RESID 13 (C): N 113.894 113.894 116.264 -2.370 RESID 13 (C): HA 3.887 3.887 3.636 0.251 RESID 13 (C): C 178.288 178.288 176.074 2.214 RESID 13 (C): CA 64.337 64.337 60.551 3.786 RESID 13 (C): CB 27.005 27.005 27.041 -0.036 RESID 13 (C): H 7.551 7.551 8.114 -0.563 RESID 14 (R): N 119.228 119.228 118.442 0.786 RESID 14 (R): HA 4.070 4.070 4.099 -0.029 RESID 14 (R): C 177.127 177.127 177.508 -0.381 RESID 14 (R): CA 58.494 58.494 58.969 -0.475 RESID 14 (R): CB 30.422 30.422 30.513 -0.091 RESID 14 (R): H 7.991 7.991 7.627 0.364 RESID 15 (N): N 117.367 117.367 117.930 -0.563 RESID 15 (N): HA 4.969 4.969 4.711 0.258 RESID 15 (N): CA 52.763 52.763 53.752 -0.989 RESID 15 (N): CB 38.585 38.585 37.755 0.830 RESID 15 (N): H 7.643 7.643 7.692 -0.049 RESID 16 (F): N 122.356 122.356 122.328 0.028 RESID 16 (F): HA 4.216 4.216 4.142 0.074 RESID 16 (F): C 178.084 178.084 176.969 1.115 RESID 16 (F): CA 63.177 63.177 60.754 2.423 RESID 16 (F): CB 40.589 40.589 38.827 1.762 RESID 16 (F): H 6.992 6.992 7.481 -0.489 RESID 17 (S): N 112.937 112.937 115.748 -2.811 RESID 17 (S): HA 4.199 4.199 3.964 0.235 RESID 17 (S): C 176.726 176.726 176.611 0.115 RESID 17 (S): CA 62.052 62.052 61.027 1.025 RESID 17 (S): CB 62.552 62.552 62.881 -0.329 RESID 17 (S): H 8.840 8.840 8.285 0.555 RESID 18 (N): N 118.809 118.809 120.949 -2.140 RESID 18 (N): HA 4.358 4.358 4.525 -0.167 RESID 18 (N): C 175.967 175.967 176.880 -0.913 RESID 18 (N): CA 54.910 54.910 55.484 -0.574 RESID 18 (N): CB 37.828 37.828 38.478 -0.650 RESID 18 (N): H 8.130 8.130 8.427 -0.297 RESID 19 (F): N 115.750 115.750 116.018 -0.268 RESID 19 (F): HA 4.285 4.285 4.566 -0.281 RESID 19 (F): C 175.370 175.370 175.552 -0.182 RESID 19 (F): CA 58.862 58.862 58.490 0.371 RESID 19 (F): CB 39.878 39.878 38.382 1.496 RESID 19 (F): H 8.062 8.062 7.406 0.656 RESID 20 (C): N 113.958 113.958 116.228 -2.270 RESID 20 (C): HA 3.943 3.943 4.305 -0.362 RESID 20 (C): C 173.823 173.823 174.017 -0.194 RESID 20 (C): CA 61.788 61.788 58.413 3.375 RESID 20 (C): CB 27.383 27.383 27.685 -0.302 RESID 20 (C): H 6.850 6.850 7.331 -0.481 RESID 21 (N): N 116.691 116.691 119.970 -3.279 RESID 21 (N): HA 4.744 4.744 4.798 -0.054 RESID 21 (N): C 175.299 175.299 173.327 1.972 RESID 21 (N): CA 53.290 53.290 53.105 0.185 RESID 21 (N): CB 38.313 38.313 39.144 -0.831 RESID 21 (N): H 8.251 8.251 7.616 0.635 RESID 22 (V): N 122.431 122.431 119.521 2.910 RESID 22 (V): HA 3.550 3.550 4.168 -0.618 RESID 22 (V): C 174.034 174.034 173.969 0.065 RESID 22 (V): CA 63.937 63.937 61.041 2.896 RESID 22 (V): CB 31.523 31.523 35.724 -4.201 RESID 22 (V): H 7.573 7.573 7.802 -0.229 RESID 23 (D): N 127.219 127.219 123.094 4.125 RESID 23 (D): CA 52.186 52.186 54.468 -2.282 RESID 23 (D): CB 38.793 38.793 41.816 -3.023 RESID 23 (D): H 8.687 8.687 8.480 0.207 RESID 24 (V): N 127.835 127.835 121.536 6.299 RESID 24 (V): HA 3.293 3.293 4.250 -0.957 RESID 24 (V): C 176.867 176.867 177.388 -0.521 RESID 24 (V): CA 67.163 67.163 64.656 2.507 RESID 24 (V): CB 32.015 32.015 33.028 -1.013 RESID 24 (V): H 9.409 9.409 8.753 0.656 RESID 25 (V): N 114.324 114.324 115.679 -1.355 RESID 25 (V): HA 3.519 3.519 4.078 -0.559 RESID 25 (V): C 178.006 178.006 177.208 0.798 RESID 25 (V): CA 66.688 66.688 64.390 2.298 RESID 25 (V): CB 31.532 31.532 31.645 -0.113 RESID 25 (V): H 8.038 8.038 8.152 -0.114 RESID 26 (E): N 117.009 117.009 118.992 -1.983 RESID 26 (E): HA 4.091 4.091 4.247 -0.156 RESID 26 (E): C 177.303 177.303 177.872 -0.569 RESID 26 (E): CA 57.432 57.432 58.159 -0.727 RESID 26 (E): CB 28.965 28.965 29.635 -0.670 RESID 26 (E): H 7.220 7.220 9.198 -1.978 RESID 27 (I): N 114.080 114.080 117.913 -3.833 RESID 27 (I): HA 4.361 4.361 3.843 0.518 RESID 27 (I): CA 62.732 62.732 63.383 -0.651 RESID 27 (I): CB 39.591 39.591 38.386 1.206 RESID 27 (I): H 7.647 7.647 7.908 -0.261 RESID 28 (L): N 121.867 121.867 120.936 0.931 RESID 28 (L): HA 3.937 3.937 4.145 -0.208 RESID 28 (L): C 175.756 175.756 176.658 -0.902 RESID 28 (L): CA 59.967 59.967 60.566 -0.598 RESID 28 (L): CB 39.513 39.513 38.761 0.751 RESID 28 (L): H 7.434 7.434 7.473 -0.039 RESID 29 (P): HA 4.210 4.210 4.288 -0.078 RESID 29 (P): CB 31.310 31.310 31.264 0.046 RESID 30 (Y): N 113.832 113.832 115.860 -2.028 RESID 30 (Y): HA 4.502 4.502 4.447 0.055 RESID 30 (Y): C 174.386 174.386 175.244 -0.858 RESID 30 (Y): CA 57.694 57.694 60.499 -2.805 RESID 30 (Y): CB 39.099 39.099 39.362 -0.263 RESID 30 (Y): H 7.628 7.628 7.679 -0.051 RESID 31 (L): N 118.331 118.331 119.511 -1.180 RESID 31 (L): HA 4.877 4.877 4.721 0.156 RESID 31 (L): C 173.849 173.849 175.239 -1.390 RESID 31 (L): CA 51.692 51.692 51.761 -0.069 RESID 31 (L): CB 42.802 42.802 42.014 0.787 RESID 31 (L): H 7.619 7.619 7.617 0.002 RESID 32 (P): HA 4.355 4.355 4.386 -0.031 RESID 32 (P): CB 31.410 31.410 31.646 -0.236 RESID 33 (C): N 110.978 110.978 115.628 -4.650 RESID 33 (C): HA 4.341 4.341 4.217 0.124 RESID 33 (C): C 174.139 174.139 174.334 -0.195 RESID 33 (C): CA 56.212 56.212 58.400 -2.188 RESID 33 (C): CB 28.922 28.922 27.634 1.288 RESID 33 (C): H 6.414 6.414 7.490 -1.076 RESID 34 (L): N 123.111 123.111 121.381 1.730 RESID 34 (L): HA 4.606 4.606 4.460 0.146 RESID 34 (L): C 176.646 176.646 176.154 0.492 RESID 34 (L): CA 53.891 53.891 53.715 0.176 RESID 34 (L): CB 42.691 42.691 43.081 -0.390 RESID 34 (L): H 7.550 7.550 7.261 0.289 RESID 35 (T): N 113.831 113.831 117.050 -3.219 RESID 35 (T): HA 4.205 4.205 4.130 0.075 RESID 35 (T): C 175.324 175.324 176.018 -0.694 RESID 35 (T): CA 61.200 61.200 62.470 -1.270 RESID 35 (T): CB 71.318 71.318 69.776 1.542 RESID 35 (T): H 8.586 8.586 7.948 0.638 RESID 36 (A): N 124.128 124.128 125.129 -1.001 RESID 36 (A): HA 3.924 3.924 4.040 -0.116 RESID 36 (A): C 180.397 180.397 179.899 0.498 RESID 36 (A): CA 55.920 55.920 55.595 0.325 RESID 36 (A): CB 17.803 17.803 18.426 -0.623 RESID 36 (A): H 8.836 8.836 8.741 0.095 RESID 37 (R): N 116.793 116.793 118.931 -2.138 RESID 37 (R): HA 3.986 3.986 4.175 -0.189 RESID 37 (R): C 179.272 179.272 177.865 1.407 RESID 37 (R): CA 59.232 59.232 58.613 0.619 RESID 37 (R): CB 29.905 29.905 29.086 0.819 RESID 37 (R): H 8.060 8.060 8.699 -0.639 RESID 38 (D): N 120.030 120.030 118.259 1.771 RESID 38 (D): HA 4.248 4.248 4.379 -0.131 RESID 38 (D): C 178.885 178.885 178.366 0.519 RESID 38 (D): CA 57.187 57.187 58.306 -1.119 RESID 38 (D): CB 40.933 40.933 40.349 0.584 RESID 38 (D): H 7.782 7.782 8.356 -0.574 RESID 39 (Q): N 118.223 118.223 118.484 -0.261 RESID 39 (Q): HA 3.665 3.665 3.971 -0.306 RESID 39 (Q): C 178.041 178.041 178.063 -0.022 RESID 39 (Q): CA 60.601 60.601 59.131 1.470 RESID 39 (Q): CB 27.797 27.797 28.703 -0.906 RESID 39 (Q): H 8.476 8.476 8.147 0.329 RESID 40 (D): N 117.908 117.908 120.759 -2.851 RESID 40 (D): HA 4.253 4.253 4.316 -0.063 RESID 40 (D): C 178.639 178.639 178.372 0.267 RESID 40 (D): CA 56.400 56.400 57.690 -1.290 RESID 40 (D): CB 38.028 38.028 40.919 -2.891 RESID 40 (D): H 8.386 8.386 8.339 0.047 RESID 41 (R): N 120.990 120.990 120.154 0.836 RESID 41 (R): HA 4.042 4.042 4.036 0.006 RESID 41 (R): C 179.795 179.795 178.501 1.294 RESID 41 (R): CA 59.445 59.445 58.757 0.688 RESID 41 (R): CB 30.258 30.258 29.606 0.652 RESID 41 (R): H 8.130 8.130 8.279 -0.149 RESID 42 (L): N 121.219 121.219 120.199 1.020 RESID 42 (L): HA 3.935 3.935 4.050 -0.115 RESID 42 (L): C 178.850 178.850 179.067 -0.217 RESID 42 (L): CA 58.267 58.267 58.090 0.177 RESID 42 (L): CB 42.033 42.033 41.591 0.442 RESID 42 (L): H 8.179 8.179 7.676 0.503 RESID 43 (R): N 119.310 119.310 119.774 -0.464 RESID 43 (R): HA 3.724 3.724 3.907 -0.183 RESID 43 (R): C 179.099 179.099 178.484 0.615 RESID 43 (R): CA 60.814 60.814 59.701 1.113 RESID 43 (R): CB 30.179 30.179 30.240 -0.061 RESID 43 (R): H 8.296 8.296 8.592 -0.296 RESID 44 (A): N 121.305 121.305 120.020 1.285 RESID 44 (A): HA 4.103 4.103 4.202 -0.099 RESID 44 (A): C 180.924 180.924 179.459 1.465 RESID 44 (A): CA 55.225 55.225 54.846 0.379 RESID 44 (A): CB 18.096 18.096 18.524 -0.428 RESID 44 (A): H 7.774 7.774 8.329 -0.555 RESID 45 (T): N 115.017 115.017 115.167 -0.150 RESID 45 (T): HA 3.879 3.879 4.032 -0.153 RESID 45 (T): CA 66.327 66.327 66.392 -0.065 RESID 45 (T): CB 68.809 68.809 68.609 0.200 RESID 45 (T): H 8.167 8.167 7.788 0.379 RESID 46 (C): N 123.609 123.609 120.781 2.828 RESID 46 (C): HA 4.019 4.019 4.136 -0.117 RESID 46 (C): C 178.077 178.077 176.325 1.752 RESID 46 (C): CA 62.945 62.945 62.861 0.084 RESID 46 (C): CB 26.139 26.139 27.665 -1.526 RESID 46 (C): H 8.084 8.084 8.354 -0.270 RESID 47 (T): N 115.520 115.520 113.321 2.199 RESID 47 (T): HA 3.915 3.915 4.097 -0.182 RESID 47 (T): CA 66.063 66.063 65.185 0.878 RESID 47 (T): CB 69.245 69.245 68.457 0.788 RESID 47 (T): H 7.735 7.735 7.612 0.123 RESID 48 (L): N 120.099 120.099 121.371 -1.272 RESID 48 (L): HA 4.226 4.226 4.251 -0.025 RESID 48 (L): CA 57.563 57.563 57.042 0.521 RESID 48 (L): CB 43.625 43.625 42.404 1.221 RESID 48 (L): H 7.464 7.464 7.444 0.020 RESID 49 (S): N 111.979 111.979 111.097 0.882 RESID 49 (S): HA 4.661 4.661 4.551 0.110 RESID 49 (S): C 175.581 175.581 174.209 1.372 RESID 49 (S): CA 59.590 59.590 58.523 1.067 RESID 49 (S): CB 65.335 65.335 64.349 0.986 RESID 49 (S): H 8.781 8.781 8.340 0.441 RESID 50 (G): N 110.194 110.194 109.204 0.990 RESID 50 (G): C 175.123 175.123 174.573 0.550 RESID 50 (G): CA 44.902 44.902 44.510 0.392 RESID 50 (G): H 7.955 7.955 7.456 0.499 RESID 51 (N): N 121.050 121.050 120.792 0.258 RESID 51 (N): HA 4.250 4.250 4.417 -0.167 RESID 51 (N): C 176.403 176.403 177.184 -0.781 RESID 51 (N): CA 59.303 59.303 55.678 3.625 RESID 51 (N): CB 41.599 41.599 37.993 3.606 RESID 51 (N): H 8.898 8.898 8.812 0.086 RESID 52 (R): N 119.825 119.825 120.768 -0.943 RESID 52 (R): HA 4.038 4.038 3.989 0.049 RESID 52 (R): C 178.850 178.850 177.740 1.110 RESID 52 (R): CA 61.064 61.064 60.151 0.913 RESID 52 (R): CB 30.023 30.023 29.879 0.144 RESID 52 (R): H 8.696 8.696 8.432 0.264 RESID 53 (D): N 116.032 116.032 116.060 -0.028 RESID 53 (D): HA 4.546 4.546 4.594 -0.048 RESID 53 (D): C 178.996 178.996 178.243 0.753 RESID 53 (D): CA 56.079 56.079 57.175 -1.096 RESID 53 (D): CB 38.371 38.371 40.839 -2.468 RESID 53 (D): H 9.036 9.036 7.892 1.144 RESID 54 (T): N 115.848 115.848 117.033 -1.185 RESID 54 (T): HA 3.746 3.746 4.197 -0.451 RESID 54 (T): CA 67.885 67.885 66.533 1.352 RESID 54 (T): CB 66.953 66.953 68.792 -1.839 RESID 54 (T): H 7.782 7.782 7.762 0.020 RESID 55 (L): N 125.987 125.987 121.570 4.417 RESID 55 (L): HA 3.554 3.554 4.287 -0.733 RESID 55 (L): C 177.901 177.901 178.716 -0.815 RESID 55 (L): CA 58.453 58.453 58.398 0.055 RESID 55 (L): CB 41.863 41.863 41.508 0.355 RESID 55 (L): H 8.740 8.740 8.489 0.251 RESID 56 (W): N 116.672 116.672 120.069 -3.397 RESID 56 (W): HA 4.080 4.080 4.233 -0.153 RESID 56 (W): C 179.588 179.588 177.520 2.068 RESID 56 (W): CA 61.481 61.481 60.944 0.537 RESID 56 (W): CB 29.192 29.192 29.668 -0.476 RESID 56 (W): H 7.642 7.642 7.971 -0.329 RESID 57 (H): N 115.754 115.754 118.672 -2.918 RESID 57 (H): HA 4.276 4.276 4.302 -0.026 RESID 57 (H): C 177.514 177.514 176.171 1.343 RESID 57 (H): CA 58.952 58.952 59.297 -0.345 RESID 57 (H): CB 28.002 28.002 30.731 -2.729 RESID 57 (H): H 7.407 7.407 7.675 -0.268 RESID 58 (L): N 123.934 123.934 120.661 3.273 RESID 58 (L): HA 3.787 3.787 4.061 -0.274 RESID 58 (L): C 178.115 178.115 178.039 0.076 RESID 58 (L): CA 58.909 58.909 57.141 1.768 RESID 58 (L): CB 40.815 40.815 41.707 -0.892 RESID 58 (L): H 8.996 8.996 8.040 0.956 RESID 59 (F): N 117.721 117.721 115.643 2.078 RESID 59 (F): HA 3.935 3.935 3.848 0.087 RESID 59 (F): C 176.987 176.987 175.743 1.244 RESID 59 (F): CA 60.113 60.113 60.900 -0.787 RESID 59 (F): CB 36.960 36.960 38.386 -1.426 RESID 59 (F): H 8.201 8.201 7.917 0.284 RESID 60 (N): N 115.695 115.695 116.175 -0.480 RESID 60 (N): HA 3.919 3.919 4.270 -0.351 RESID 60 (N): C 176.670 176.670 176.000 0.670 RESID 60 (N): CA 56.756 56.756 54.479 2.277 RESID 60 (N): CB 39.318 39.318 38.640 0.678 RESID 60 (N): H 7.666 7.666 7.289 0.377 RESID 61 (T): N 115.110 115.110 115.978 -0.868 RESID 61 (T): HA 3.733 3.733 3.742 -0.009 RESID 61 (T): CA 66.319 66.319 65.035 1.284 RESID 61 (T): CB 69.174 69.174 67.205 1.969 RESID 61 (T): H 7.782 7.782 8.276 -0.494 RESID 62 (L): N 121.559 121.559 122.595 -1.036 RESID 62 (L): HA 3.489 3.489 3.896 -0.407 RESID 62 (L): C 176.600 176.600 177.097 -0.497 RESID 62 (L): CA 57.965 57.965 57.545 0.420 RESID 62 (L): CB 42.335 42.335 41.670 0.665 RESID 62 (L): H 8.362 8.362 7.517 0.845 RESID 63 (Q): N 109.150 109.150 113.232 -4.082 RESID 63 (Q): HA 2.077 2.077 3.659 -1.582 RESID 63 (Q): C 175.194 175.194 176.587 -1.393 RESID 63 (Q): CA 56.266 56.266 57.187 -0.921 RESID 63 (Q): CB 25.694 25.694 27.785 -2.091 RESID 63 (Q): H 6.458 6.458 7.270 -0.812 RESID 64 (R): N 116.029 116.029 118.505 -2.476 RESID 64 (R): HA 4.098 4.098 4.327 -0.229 RESID 64 (R): C 176.459 176.459 176.208 0.251 RESID 64 (R): CA 56.143 56.143 55.909 0.234 RESID 64 (R): CB 30.584 30.584 30.853 -0.269 RESID 64 (R): H 6.596 6.596 7.334 -0.738 RESID 65 (R): N 120.422 120.422 120.002 0.420 RESID 65 (R): HA 4.834 4.834 4.678 0.156 RESID 65 (R): C 173.436 173.436 175.180 -1.744 RESID 65 (R): CA 51.545 51.545 52.529 -0.984 RESID 65 (R): CB 28.996 28.996 30.149 -1.153 RESID 65 (R): H 7.932 7.932 7.331 0.601 RESID 66 (P): HA 4.574 4.574 4.460 0.114 RESID 66 (P): CB 32.059 32.059 32.386 -0.327 RESID 67 (G): N 111.953 111.953 107.083 4.870 RESID 67 (G): C 177.057 177.057 174.099 2.958 RESID 67 (G): CA 46.307 46.307 45.659 0.648 RESID 67 (G): H 9.198 9.198 7.820 1.378 RESID 68 (W): N 117.467 117.467 122.806 -5.339 RESID 68 (W): HA 4.342 4.342 5.160 -0.818 RESID 68 (W): C 177.690 177.690 175.187 2.503 RESID 68 (W): CA 60.116 60.116 58.036 2.080 RESID 68 (W): CB 29.190 29.190 29.890 -0.700 RESID 68 (W): H 7.647 7.647 8.234 -0.587 RESID 69 (V): N 121.482 121.482 123.014 -1.532 RESID 69 (V): HA 2.637 2.637 2.989 -0.352 RESID 69 (V): C 177.993 177.993 177.169 0.824 RESID 69 (V): CA 67.466 67.466 66.546 0.920 RESID 69 (V): CB 30.026 30.026 30.550 -0.524 RESID 69 (V): H 6.666 6.666 7.347 -0.681 RESID 70 (E): N 116.350 116.350 119.810 -3.460 RESID 70 (E): HA 3.825 3.825 3.986 -0.161 RESID 70 (E): C 180.362 180.362 178.555 1.807 RESID 70 (E): CA 59.221 59.221 59.113 0.108 RESID 70 (E): CB 27.305 27.305 27.947 -0.642 RESID 70 (E): H 7.410 7.410 8.528 -1.118 RESID 71 (Y): N 116.750 116.750 119.142 -2.392 RESID 71 (Y): HA 4.450 4.450 4.388 0.062 RESID 71 (Y): C 178.411 178.411 178.459 -0.048 RESID 71 (Y): CA 61.602 61.602 60.569 1.033 RESID 71 (Y): CB 38.355 38.355 38.047 0.307 RESID 71 (Y): H 7.159 7.159 7.784 -0.625 RESID 72 (F): N 121.610 121.610 120.988 0.622 RESID 72 (F): HA 4.502 4.502 4.248 0.254 RESID 72 (F): CA 60.820 60.820 61.567 -0.747 RESID 72 (F): CB 40.049 40.049 39.293 0.756 RESID 72 (F): H 9.007 9.007 8.549 0.458 RESID 73 (I): N 119.200 119.200 119.289 -0.089 RESID 73 (I): HA 3.180 3.180 3.482 -0.302 RESID 73 (I): C 177.620 177.620 177.678 -0.058 RESID 73 (I): CA 67.197 67.197 65.750 1.447 RESID 73 (I): CB 39.023 39.023 37.571 1.452 RESID 73 (I): H 8.644 8.644 8.701 -0.057 RESID 74 (A): N 119.624 119.624 120.901 -1.277 RESID 74 (A): HA 3.954 3.954 4.077 -0.123 RESID 74 (A): C 181.030 181.030 179.368 1.662 RESID 74 (A): CA 55.411 55.411 54.831 0.580 RESID 74 (A): CB 18.136 18.136 18.002 0.134 RESID 74 (A): H 7.476 7.476 7.812 -0.336 RESID 75 (A): N 123.625 123.625 122.696 0.929 RESID 75 (A): HA 3.838 3.838 3.442 0.396 RESID 75 (A): C 179.272 179.272 179.005 0.267 RESID 75 (A): CA 55.102 55.102 54.802 0.300 RESID 75 (A): CB 19.593 19.593 18.240 1.353 RESID 75 (A): H 8.524 8.524 7.588 0.936 RESID 76 (L): N 118.114 118.114 119.509 -1.395 RESID 76 (L): HA 3.672 3.672 3.965 -0.293 RESID 76 (L): C 180.001 180.001 179.914 0.087 RESID 76 (L): CA 58.256 58.256 57.456 0.800 RESID 76 (L): CB 41.619 41.619 40.284 1.335 RESID 76 (L): H 8.153 8.153 7.708 0.445 RESID 77 (R): N 117.830 117.830 119.843 -2.013 RESID 77 (R): HA 3.447 3.447 4.015 -0.568 RESID 77 (R): C 180.889 180.889 178.722 2.167 RESID 77 (R): CA 61.066 61.066 59.292 1.774 RESID 77 (R): CB 29.197 29.197 30.102 -0.904 RESID 77 (R): H 7.945 7.945 8.098 -0.153 RESID 78 (G): N 110.202 110.202 106.873 3.329 RESID 78 (G): C 174.807 174.807 175.976 -1.169 RESID 78 (G): CA 46.560 46.560 46.765 -0.205 RESID 78 (G): H 8.269 8.269 8.235 0.034 RESID 79 (C): N 115.567 115.567 117.521 -1.954 RESID 79 (C): HA 4.389 4.389 4.400 -0.011 RESID 79 (C): C 173.025 173.025 174.556 -1.531 RESID 79 (C): CA 59.957 59.957 56.953 3.004 RESID 79 (C): CB 27.805 27.805 25.889 1.916 RESID 79 (C): H 7.132 7.132 7.704 -0.572 RESID 80 (E): N 111.759 111.759 114.884 -3.125 RESID 80 (E): HA 3.733 3.733 3.963 -0.230 RESID 80 (E): C 175.827 175.827 175.109 0.718 RESID 80 (E): CA 57.467 57.467 57.491 -0.024 RESID 80 (E): CB 24.717 24.717 27.093 -2.376 RESID 80 (E): H 7.772 7.772 7.800 -0.028 RESID 81 (L): N 124.692 124.692 121.328 3.364 RESID 81 (L): HA 4.691 4.691 4.492 0.199 RESID 81 (L): CA 52.955 52.955 53.974 -1.019 RESID 81 (L): CB 39.391 39.391 40.975 -1.584 RESID 81 (L): H 8.167 8.167 8.240 -0.073 RESID 82 (V): N 118.320 118.320 122.707 -4.387 RESID 82 (V): HA 3.177 3.177 3.685 -0.508 RESID 82 (V): CA 66.710 66.710 66.150 0.560 RESID 82 (V): CB 31.948 31.948 31.646 0.302 RESID 82 (V): H 7.141 7.141 7.756 -0.615 RESID 83 (D): N 118.733 118.733 119.611 -0.878 RESID 83 (D): HA 4.332 4.332 4.309 0.023 RESID 83 (D): C 178.674 178.674 178.090 0.584 RESID 83 (D): CA 56.443 56.443 56.975 -0.532 RESID 83 (D): CB 36.829 36.829 39.977 -3.148 RESID 83 (D): H 8.385 8.385 8.770 -0.385 RESID 84 (L): N 121.026 121.026 120.082 0.944 RESID 84 (L): HA 3.979 3.979 4.288 -0.309 RESID 84 (L): C 178.796 178.796 179.374 -0.578 RESID 84 (L): CA 57.522 57.522 56.626 0.896 RESID 84 (L): CB 42.495 42.495 41.481 1.014 RESID 84 (L): H 7.770 7.770 7.843 -0.073 RESID 85 (A): N 121.525 121.525 122.328 -0.803 RESID 85 (A): HA 3.661 3.661 3.985 -0.324 RESID 85 (A): C 179.322 179.322 179.154 0.168 RESID 85 (A): CA 55.841 55.841 55.150 0.691 RESID 85 (A): CB 18.927 18.927 18.165 0.762 RESID 85 (A): H 8.126 8.126 7.488 0.638 RESID 86 (D): N 115.349 115.349 118.608 -3.259 RESID 86 (D): HA 4.273 4.273 4.369 -0.096 RESID 86 (D): C 178.463 178.463 178.431 0.032 RESID 86 (D): CA 55.711 55.711 57.628 -1.917 RESID 86 (D): CB 37.162 37.162 41.103 -3.941 RESID 86 (D): H 8.410 8.410 8.490 -0.080 RESID 87 (E): N 122.529 122.529 119.097 3.432 RESID 87 (E): HA 4.036 4.036 4.222 -0.186 RESID 87 (E): C 178.508 178.508 178.554 -0.046 RESID 87 (E): CA 59.354 59.354 59.053 0.301 RESID 87 (E): CB 28.273 28.273 29.664 -1.391 RESID 87 (E): H 8.012 8.012 7.980 0.032 RESID 88 (V): N 119.148 119.148 121.100 -1.952 RESID 88 (V): HA 3.330 3.330 3.934 -0.604 RESID 88 (V): C 177.240 177.240 177.778 -0.538 RESID 88 (V): CA 67.249 67.249 66.379 0.870 RESID 88 (V): CB 31.529 31.529 32.024 -0.495 RESID 88 (V): H 8.291 8.291 7.616 0.675 RESID 89 (A): N 120.709 120.709 122.192 -1.483 RESID 89 (A): HA 3.915 3.915 4.005 -0.090 RESID 89 (A): C 180.186 180.186 179.793 0.393 RESID 89 (A): CA 56.059 56.059 55.433 0.626 RESID 89 (A): CB 18.235 18.235 18.174 0.061 RESID 89 (A): H 8.548 8.548 8.378 0.170 RESID 90 (S): N 113.035 113.035 113.121 -0.086 RESID 90 (S): HA 4.047 4.047 4.195 -0.148 RESID 90 (S): C 177.564 177.564 176.013 1.551 RESID 90 (S): CA 61.771 61.771 61.897 -0.126 RESID 90 (S): CB 62.907 62.907 63.151 -0.244 RESID 90 (S): H 7.969 7.969 8.370 -0.401 RESID 91 (V): N 123.417 123.417 120.072 3.345 RESID 91 (V): HA 3.347 3.347 3.830 -0.483 RESID 91 (V): C 178.428 178.428 176.953 1.475 RESID 91 (V): CA 66.129 66.129 65.645 0.484 RESID 91 (V): CB 31.771 31.771 32.009 -0.238 RESID 91 (V): H 7.713 7.713 7.433 0.280 RESID 92 (Y): N 121.458 121.458 120.385 1.073 RESID 92 (Y): HA 4.191 4.191 4.728 -0.537 RESID 92 (Y): CA 60.994 60.994 59.575 1.419 RESID 92 (Y): CB 38.985 38.985 38.462 0.523 RESID 92 (Y): H 8.395 8.395 7.647 0.748 RESID 93 (Q): N 115.549 115.549 117.464 -1.915 RESID 93 (Q): HA 3.711 3.711 4.108 -0.397 RESID 93 (Q): CA 58.094 58.094 58.134 -0.040 RESID 93 (Q): CB 28.298 28.298 28.535 -0.237 RESID 93 (Q): H 8.167 8.167 7.892 0.275 RESID 94 (S): N 115.923 115.923 114.052 1.871 RESID 94 (S): HA 4.096 4.096 4.273 -0.177 RESID 94 (S): CA 60.971 60.971 59.695 1.276 RESID 94 (S): CB 62.635 62.635 64.316 -1.681 RESID 94 (S): H 7.642 7.642 7.600 0.042 RESID 95 (Y): N 119.565 119.565 121.422 -1.857 RESID 95 (Y): HA 4.759 4.759 4.464 0.295 RESID 95 (Y): C 175.334 175.334 174.413 0.921 RESID 95 (Y): CA 57.698 57.698 57.802 -0.104 RESID 95 (Y): CB 39.319 39.319 38.002 1.317 RESID 95 (Y): H 7.069 7.069 8.050 -0.981 RESID 96 (Q): N 119.872 119.872 121.170 -1.298 RESID 96 (Q): HA 4.365 4.365 3.976 0.389 RESID 96 (Q): C 173.612 173.612 173.486 0.126 RESID 96 (Q): CA 54.336 54.336 55.647 -1.311 RESID 96 (Q): CB 28.494 28.494 27.306 1.188 RESID 96 (Q): H 7.409 7.409 8.681 -1.272 RESID 97 (P): HA 4.318 4.318 4.260 0.058 RESID 97 (P): CA 63.014 63.014 63.771 -0.757 RESID 97 (P): CB 32.098 32.098 32.164 -0.066 RESID 98 (R): N 121.759 121.759 120.746 1.013 RESID 98 (R): HA 4.342 4.342 4.555 -0.213 RESID 98 (R): C 176.848 176.848 175.096 1.752 RESID 98 (R): CA 56.221 56.221 55.157 1.065 RESID 98 (R): CB 31.087 31.087 30.339 0.748 RESID 98 (R): H 8.423 8.423 7.876 0.547 RESID 99 (T): N 115.292 115.292 120.626 -5.334 RESID 99 (T): HA 4.323 4.323 4.486 -0.163 RESID 99 (T): C 174.350 174.350 174.690 -0.340 RESID 99 (T): CA 61.906 61.906 62.516 -0.610 RESID 99 (T): CB 70.180 70.180 68.760 1.420 RESID 99 (T): H 8.179 8.179 8.537 -0.358 N HA C CA CB H RESID 1 (M): 3.047 -0.220 1.515 2.066 -1.917 0.781 RESID 2 (P): ----- -0.290 ----- ----- 0.313 ----- RESID 3 (F): -3.827 -0.111 ----- 0.479 -1.301 -1.152 RESID 4 (A): 0.775 -0.339 2.645 0.774 0.863 -0.472 RESID 5 (E): -0.848 -0.153 -0.057 0.725 0.214 -0.223 RESID 6 (D): 2.127 ----- 0.930 -0.337 -1.348 -0.335 RESID 7 (K): -0.037 -0.337 1.061 0.458 0.572 0.896 RESID 8 (T): 1.300 -0.169 ----- 1.165 -1.452 -0.269 RESID 9 (Y): 0.317 0.026 0.414 -0.258 -0.750 -0.122 RESID 10 (K): 1.835 -0.180 0.636 1.339 -0.188 0.118 RESID 11 (Y): 0.692 -0.301 0.626 1.352 -1.106 0.396 RESID 12 (I): 2.481 -0.916 0.081 2.341 0.877 -0.136 RESID 13 (C): -2.370 0.251 2.214 3.786 -0.036 -0.563 RESID 14 (R): 0.786 -0.029 -0.381 -0.475 -0.091 0.364 RESID 15 (N): -0.563 0.258 ----- -0.989 0.830 -0.049 RESID 16 (F): 0.028 0.074 1.115 2.423 1.762 -0.489 RESID 17 (S): -2.811 0.235 0.115 1.025 -0.329 0.555 RESID 18 (N): -2.140 -0.167 -0.913 -0.574 -0.650 -0.297 RESID 19 (F): -0.268 -0.281 -0.182 0.371 1.496 0.656 RESID 20 (C): -2.270 -0.362 -0.194 3.375 -0.302 -0.481 RESID 21 (N): -3.279 -0.054 1.972 0.185 -0.831 0.635 RESID 22 (V): 2.910 -0.618 0.065 2.896 -4.201 -0.229 RESID 23 (D): 4.125 ----- ----- -2.282 -3.023 0.207 RESID 24 (V): 6.299 -0.957 -0.521 2.507 -1.013 0.656 RESID 25 (V): -1.355 -0.559 0.798 2.298 -0.113 -0.114 RESID 26 (E): -1.983 -0.156 -0.569 -0.727 -0.670 -1.978 RESID 27 (I): -3.833 0.518 ----- -0.651 1.206 -0.261 RESID 28 (L): 0.931 -0.208 -0.902 -0.598 0.751 -0.039 RESID 29 (P): ----- -0.078 ----- ----- 0.046 ----- RESID 30 (Y): -2.028 0.055 -0.858 -2.805 -0.263 -0.051 RESID 31 (L): -1.180 0.156 -1.390 -0.069 0.787 0.002 RESID 32 (P): ----- -0.031 ----- ----- -0.236 ----- RESID 33 (C): -4.650 0.124 -0.195 -2.188 1.288 -1.076 RESID 34 (L): 1.730 0.146 0.492 0.176 -0.390 0.289 RESID 35 (T): -3.219 0.075 -0.694 -1.270 1.542 0.638 RESID 36 (A): -1.001 -0.116 0.498 0.325 -0.623 0.095 RESID 37 (R): -2.138 -0.189 1.407 0.619 0.819 -0.639 RESID 38 (D): 1.771 -0.131 0.519 -1.119 0.584 -0.574 RESID 39 (Q): -0.261 -0.306 -0.022 1.470 -0.906 0.329 RESID 40 (D): -2.851 -0.063 0.267 -1.290 -2.891 0.047 RESID 41 (R): 0.836 0.006 1.294 0.688 0.652 -0.149 RESID 42 (L): 1.020 -0.115 -0.217 0.177 0.442 0.503 RESID 43 (R): -0.464 -0.183 0.615 1.113 -0.061 -0.296 RESID 44 (A): 1.285 -0.099 1.465 0.379 -0.428 -0.555 RESID 45 (T): -0.150 -0.153 ----- -0.065 0.200 0.379 RESID 46 (C): 2.828 -0.117 1.752 0.084 -1.526 -0.270 RESID 47 (T): 2.199 -0.182 ----- 0.878 0.788 0.123 RESID 48 (L): -1.272 -0.025 ----- 0.521 1.221 0.020 RESID 49 (S): 0.882 0.110 1.372 1.067 0.986 0.441 RESID 50 (G): 0.990 ----- 0.550 0.392 ----- 0.499 RESID 51 (N): 0.258 -0.167 -0.781 3.625 3.606 0.086 RESID 52 (R): -0.943 0.049 1.110 0.913 0.144 0.264 RESID 53 (D): -0.028 -0.048 0.753 -1.096 -2.468 1.144 RESID 54 (T): -1.185 -0.451 ----- 1.352 -1.839 0.020 RESID 55 (L): 4.417 -0.733 -0.815 0.055 0.355 0.251 RESID 56 (W): -3.397 -0.153 2.068 0.537 -0.476 -0.329 RESID 57 (H): -2.918 -0.026 1.343 -0.345 -2.729 -0.268 RESID 58 (L): 3.273 -0.274 0.076 1.768 -0.892 0.956 RESID 59 (F): 2.078 0.087 1.244 -0.787 -1.426 0.284 RESID 60 (N): -0.480 -0.351 0.670 2.277 0.678 0.377 RESID 61 (T): -0.868 -0.009 ----- 1.284 1.969 -0.494 RESID 62 (L): -1.036 -0.407 -0.497 0.420 0.665 0.845 RESID 63 (Q): -4.082 -1.582 -1.393 -0.921 -2.091 -0.812 RESID 64 (R): -2.476 -0.229 0.251 0.234 -0.269 -0.738 RESID 65 (R): 0.420 0.156 -1.744 -0.984 -1.153 0.601 RESID 66 (P): ----- 0.114 ----- ----- -0.327 ----- RESID 67 (G): 4.870 ----- 2.958 0.648 ----- 1.378 RESID 68 (W): -5.339 -0.818 2.503 2.080 -0.700 -0.587 RESID 69 (V): -1.532 -0.352 0.824 0.920 -0.524 -0.681 RESID 70 (E): -3.460 -0.161 1.807 0.108 -0.642 -1.118 RESID 71 (Y): -2.392 0.062 -0.048 1.033 0.307 -0.625 RESID 72 (F): 0.622 0.254 ----- -0.747 0.756 0.458 RESID 73 (I): -0.089 -0.302 -0.058 1.447 1.452 -0.057 RESID 74 (A): -1.277 -0.123 1.662 0.580 0.134 -0.336 RESID 75 (A): 0.929 0.396 0.267 0.300 1.353 0.936 RESID 76 (L): -1.395 -0.293 0.087 0.800 1.335 0.445 RESID 77 (R): -2.013 -0.568 2.167 1.774 -0.904 -0.153 RESID 78 (G): 3.329 ----- -1.169 -0.205 ----- 0.034 RESID 79 (C): -1.954 -0.011 -1.531 3.004 1.916 -0.572 RESID 80 (E): -3.125 -0.230 0.718 -0.024 -2.376 -0.028 RESID 81 (L): 3.364 0.199 ----- -1.019 -1.584 -0.073 RESID 82 (V): -4.387 -0.508 ----- 0.560 0.302 -0.615 RESID 83 (D): -0.878 0.023 0.584 -0.532 -3.148 -0.385 RESID 84 (L): 0.944 -0.309 -0.578 0.896 1.014 -0.073 RESID 85 (A): -0.803 -0.324 0.168 0.691 0.762 0.638 RESID 86 (D): -3.259 -0.096 0.032 -1.917 -3.941 -0.080 RESID 87 (E): 3.432 -0.186 -0.046 0.301 -1.391 0.032 RESID 88 (V): -1.952 -0.604 -0.538 0.870 -0.495 0.675 RESID 89 (A): -1.483 -0.090 0.393 0.626 0.061 0.170 RESID 90 (S): -0.086 -0.148 1.551 -0.126 -0.244 -0.401 RESID 91 (V): 3.345 -0.483 1.475 0.484 -0.238 0.280 RESID 92 (Y): 1.073 -0.537 ----- 1.419 0.523 0.748 RESID 93 (Q): -1.915 -0.397 ----- -0.040 -0.237 0.275 RESID 94 (S): 1.871 -0.177 ----- 1.276 -1.681 0.042 RESID 95 (Y): -1.857 0.295 0.921 -0.104 1.317 -0.981 RESID 96 (Q): -1.298 0.389 0.126 -1.311 1.188 -1.272 RESID 97 (P): ----- 0.058 ----- -0.757 -0.066 ----- RESID 98 (R): 1.013 -0.213 1.752 1.065 0.748 0.547 RESID 99 (T): -5.334 -0.163 -0.340 -0.610 1.420 -0.358 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 95 Average Difference: 0.364 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 101 Average Difference: 0.163 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 79 Average Difference: -0.458 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 96 Average Difference: -0.455 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 97 Average Difference: 0.163 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 95 Average Difference: 0.015 +/- 0.571 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 115.620 0.073 RESID 0 (S): HA 4.531 4.531 4.563 -0.032 RESID 0 (S): C 174.557 174.557 174.204 0.353 RESID 0 (S): CA 58.478 58.478 59.341 -0.863 RESID 0 (S): CB 64.380 64.380 63.334 1.046 RESID 0 (S): H 8.631 8.631 8.462 0.169 RESID 1 (M): N 123.111 123.111 121.573 1.538 RESID 1 (M): HA 4.728 4.728 4.785 -0.057 RESID 1 (M): C 174.846 174.846 173.567 1.279 RESID 1 (M): CA 55.655 55.655 53.100 2.555 RESID 1 (M): CB 32.035 32.035 35.070 -3.035 RESID 1 (M): H 8.641 8.641 7.525 1.116 RESID 2 (P): HA 4.477 4.477 4.964 -0.487 RESID 2 (P): CB 32.000 32.000 31.052 0.948 RESID 3 (F): N 121.126 121.126 125.804 -4.678 RESID 3 (F): HA 4.366 4.366 4.622 -0.256 RESID 3 (F): CA 60.862 60.862 59.256 1.606 RESID 3 (F): CB 39.368 39.368 41.014 -1.647 RESID 3 (F): H 8.177 8.177 9.363 -1.186 RESID 4 (A): N 121.170 121.170 122.534 -1.364 RESID 4 (A): HA 3.835 3.835 4.041 -0.206 RESID 4 (A): C 181.522 181.522 178.693 2.829 RESID 4 (A): CA 55.454 55.454 55.485 -0.031 RESID 4 (A): CB 19.436 19.436 18.452 0.984 RESID 4 (A): H 8.444 8.444 8.934 -0.490 RESID 5 (E): N 118.932 118.932 118.081 0.851 RESID 5 (E): HA 3.855 3.855 3.957 -0.102 RESID 5 (E): C 177.971 177.971 178.267 -0.296 RESID 5 (E): CA 60.631 60.631 60.438 0.193 RESID 5 (E): CB 28.761 28.761 28.992 -0.231 RESID 5 (E): H 8.454 8.454 8.860 -0.406 RESID 6 (D): N 120.471 120.471 119.060 1.411 RESID 6 (D): C 178.885 178.885 177.902 0.983 RESID 6 (D): CA 57.072 57.072 57.768 -0.696 RESID 6 (D): CB 39.132 39.132 40.665 -1.533 RESID 6 (D): H 8.316 8.316 8.346 -0.030 RESID 7 (K): N 118.335 118.335 119.182 -0.847 RESID 7 (K): HA 3.690 3.690 3.786 -0.096 RESID 7 (K): C 180.080 180.080 179.258 0.822 RESID 7 (K): CA 58.720 58.720 58.779 -0.059 RESID 7 (K): CB 31.794 31.794 31.287 0.507 RESID 7 (K): H 8.249 8.249 7.934 0.315 RESID 8 (T): N 119.222 119.222 116.074 3.148 RESID 8 (T): HA 3.975 3.975 4.099 -0.124 RESID 8 (T): CA 68.453 68.453 66.988 1.465 RESID 8 (T): CB 67.387 67.387 68.836 -1.449 RESID 8 (T): H 7.897 7.897 8.220 -0.323 RESID 9 (Y): N 123.054 123.054 123.277 -0.223 RESID 9 (Y): HA 4.253 4.253 4.388 -0.135 RESID 9 (Y): C 177.441 177.441 177.192 0.249 RESID 9 (Y): CA 61.898 61.898 62.190 -0.292 RESID 9 (Y): CB 37.849 37.849 38.743 -0.894 RESID 9 (Y): H 8.605 8.605 8.348 0.257 RESID 10 (K): N 118.366 118.366 118.477 -0.111 RESID 10 (K): HA 3.594 3.594 3.884 -0.290 RESID 10 (K): C 178.885 178.885 178.313 0.572 RESID 10 (K): CA 60.044 60.044 58.454 1.590 RESID 10 (K): CB 32.045 32.045 32.316 -0.271 RESID 10 (K): H 8.066 8.066 8.345 -0.279 RESID 11 (Y): N 120.539 120.539 119.181 1.358 RESID 11 (Y): HA 3.990 3.990 4.275 -0.285 RESID 11 (Y): C 178.233 178.233 177.766 0.467 RESID 11 (Y): CA 62.528 62.528 61.371 1.157 RESID 11 (Y): CB 38.363 38.363 39.533 -1.170 RESID 11 (Y): H 7.875 7.875 7.698 0.177 RESID 12 (I): N 121.893 121.893 119.758 2.135 RESID 12 (I): HA 3.096 3.096 3.824 -0.728 RESID 12 (I): C 177.015 177.015 177.182 -0.167 RESID 12 (I): CA 65.763 65.763 63.071 2.692 RESID 12 (I): CB 37.552 37.552 36.431 1.121 RESID 12 (I): H 8.154 8.154 8.709 -0.555 RESID 13 (C): N 113.894 113.894 118.077 -4.183 RESID 13 (C): HA 3.887 3.887 3.673 0.214 RESID 13 (C): C 178.288 178.288 176.340 1.948 RESID 13 (C): CA 64.337 64.337 61.765 2.572 RESID 13 (C): CB 27.005 27.005 26.999 0.006 RESID 13 (C): H 7.551 7.551 8.167 -0.616 RESID 14 (R): N 119.228 119.228 118.234 0.994 RESID 14 (R): HA 4.070 4.070 4.049 0.021 RESID 14 (R): C 177.127 177.127 177.766 -0.639 RESID 14 (R): CA 58.494 58.494 59.108 -0.615 RESID 14 (R): CB 30.422 30.422 30.365 0.057 RESID 14 (R): H 7.991 7.991 7.433 0.558 RESID 15 (N): N 117.367 117.367 116.048 1.319 RESID 15 (N): HA 4.969 4.969 4.741 0.228 RESID 15 (N): CA 52.763 52.763 53.005 -0.242 RESID 15 (N): CB 38.585 38.585 38.041 0.544 RESID 15 (N): H 7.643 7.643 7.653 -0.010 RESID 16 (F): N 122.356 122.356 122.045 0.311 RESID 16 (F): HA 4.216 4.216 4.029 0.187 RESID 16 (F): C 178.084 178.084 176.480 1.604 RESID 16 (F): CA 63.177 63.177 60.637 2.540 RESID 16 (F): CB 40.589 40.589 38.748 1.841 RESID 16 (F): H 6.992 6.992 7.561 -0.569 RESID 17 (S): N 112.937 112.937 115.583 -2.646 RESID 17 (S): HA 4.199 4.199 3.880 0.319 RESID 17 (S): C 176.726 176.726 176.471 0.255 RESID 17 (S): CA 62.052 62.052 60.910 1.143 RESID 17 (S): CB 62.552 62.552 62.816 -0.264 RESID 17 (S): H 8.840 8.840 8.216 0.624 RESID 18 (N): N 118.809 118.809 121.523 -2.714 RESID 18 (N): HA 4.358 4.358 4.471 -0.113 RESID 18 (N): C 175.967 175.967 177.141 -1.174 RESID 18 (N): CA 54.910 54.910 55.477 -0.567 RESID 18 (N): CB 37.828 37.828 38.129 -0.301 RESID 18 (N): H 8.130 8.130 7.869 0.261 RESID 19 (F): N 115.750 115.750 118.520 -2.770 RESID 19 (F): HA 4.285 4.285 4.461 -0.176 RESID 19 (F): C 175.370 175.370 176.476 -1.106 RESID 19 (F): CA 58.862 58.862 59.764 -0.902 RESID 19 (F): CB 39.878 39.878 38.665 1.213 RESID 19 (F): H 8.062 8.062 7.648 0.414 RESID 20 (C): N 113.958 113.958 116.175 -2.217 RESID 20 (C): HA 3.943 3.943 3.964 -0.021 RESID 20 (C): C 173.823 173.823 174.765 -0.942 RESID 20 (C): CA 61.788 61.788 60.153 1.635 RESID 20 (C): CB 27.383 27.383 26.342 1.041 RESID 20 (C): H 6.850 6.850 7.236 -0.386 RESID 21 (N): N 116.691 116.691 117.303 -0.612 RESID 21 (N): HA 4.744 4.744 4.705 0.039 RESID 21 (N): C 175.299 175.299 174.616 0.683 RESID 21 (N): CA 53.290 53.290 53.341 -0.051 RESID 21 (N): CB 38.313 38.313 38.901 -0.588 RESID 21 (N): H 8.251 8.251 7.455 0.796 RESID 22 (V): N 122.431 122.431 119.107 3.324 RESID 22 (V): HA 3.550 3.550 4.141 -0.591 RESID 22 (V): C 174.034 174.034 174.192 -0.158 RESID 22 (V): CA 63.937 63.937 60.058 3.879 RESID 22 (V): CB 31.523 31.523 33.986 -2.463 RESID 22 (V): H 7.573 7.573 7.380 0.193 RESID 23 (D): N 127.219 127.219 119.686 7.533 RESID 23 (D): CA 52.186 52.186 54.360 -2.174 RESID 23 (D): CB 38.793 38.793 42.319 -3.526 RESID 23 (D): H 8.687 8.687 8.527 0.160 RESID 24 (V): N 127.835 127.835 117.260 10.575 RESID 24 (V): HA 3.293 3.293 4.392 -1.099 RESID 24 (V): C 176.867 176.867 177.341 -0.474 RESID 24 (V): CA 67.163 67.163 64.006 3.157 RESID 24 (V): CB 32.015 32.015 34.755 -2.740 RESID 24 (V): H 9.409 9.409 8.241 1.168 RESID 25 (V): N 114.324 114.324 118.443 -4.119 RESID 25 (V): HA 3.519 3.519 4.022 -0.503 RESID 25 (V): C 178.006 178.006 177.046 0.960 RESID 25 (V): CA 66.688 66.688 65.201 1.487 RESID 25 (V): CB 31.532 31.532 31.286 0.246 RESID 25 (V): H 8.038 8.038 7.927 0.111 RESID 26 (E): N 117.009 117.009 118.728 -1.719 RESID 26 (E): HA 4.091 4.091 4.615 -0.524 RESID 26 (E): C 177.303 177.303 175.690 1.613 RESID 26 (E): CA 57.432 57.432 56.795 0.637 RESID 26 (E): CB 28.965 28.965 28.997 -0.031 RESID 26 (E): H 7.220 7.220 8.967 -1.747 RESID 27 (I): N 114.080 114.080 118.862 -4.782 RESID 27 (I): HA 4.361 4.361 3.836 0.525 RESID 27 (I): CA 62.732 62.732 62.488 0.244 RESID 27 (I): CB 39.591 39.591 39.538 0.053 RESID 27 (I): H 7.647 7.647 7.799 -0.152 RESID 28 (L): N 121.867 121.867 122.684 -0.817 RESID 28 (L): HA 3.937 3.937 4.512 -0.575 RESID 28 (L): C 175.756 175.756 176.614 -0.858 RESID 28 (L): CA 59.967 59.967 60.561 -0.594 RESID 28 (L): CB 39.513 39.513 39.327 0.186 RESID 28 (L): H 7.434 7.434 8.556 -1.122 RESID 29 (P): HA 4.210 4.210 4.421 -0.211 RESID 29 (P): CB 31.310 31.310 30.980 0.330 RESID 30 (Y): N 113.832 113.832 115.432 -1.600 RESID 30 (Y): HA 4.502 4.502 4.547 -0.045 RESID 30 (Y): C 174.386 174.386 175.273 -0.887 RESID 30 (Y): CA 57.694 57.694 59.206 -1.512 RESID 30 (Y): CB 39.099 39.099 39.284 -0.185 RESID 30 (Y): H 7.628 7.628 7.871 -0.243 RESID 31 (L): N 118.331 118.331 119.661 -1.330 RESID 31 (L): HA 4.877 4.877 4.837 0.040 RESID 31 (L): C 173.849 173.849 175.686 -1.837 RESID 31 (L): CA 51.692 51.692 51.845 -0.153 RESID 31 (L): CB 42.802 42.802 42.861 -0.059 RESID 31 (L): H 7.619 7.619 7.476 0.143 RESID 32 (P): HA 4.355 4.355 4.492 -0.137 RESID 32 (P): CB 31.410 31.410 31.693 -0.283 RESID 33 (C): N 110.978 110.978 115.720 -4.742 RESID 33 (C): HA 4.341 4.341 4.286 0.055 RESID 33 (C): C 174.139 174.139 174.719 -0.580 RESID 33 (C): CA 56.212 56.212 57.765 -1.553 RESID 33 (C): CB 28.922 28.922 27.532 1.390 RESID 33 (C): H 6.414 6.414 7.564 -1.150 RESID 34 (L): N 123.111 123.111 120.448 2.663 RESID 34 (L): HA 4.606 4.606 4.537 0.069 RESID 34 (L): C 176.646 176.646 176.825 -0.179 RESID 34 (L): CA 53.891 53.891 53.700 0.191 RESID 34 (L): CB 42.691 42.691 43.688 -0.997 RESID 34 (L): H 7.550 7.550 7.234 0.316 RESID 35 (T): N 113.831 113.831 111.922 1.909 RESID 35 (T): HA 4.205 4.205 4.284 -0.079 RESID 35 (T): C 175.324 175.324 176.120 -0.796 RESID 35 (T): CA 61.200 61.200 61.025 0.175 RESID 35 (T): CB 71.318 71.318 70.013 1.305 RESID 35 (T): H 8.586 8.586 8.275 0.311 RESID 36 (A): N 124.128 124.128 127.219 -3.091 RESID 36 (A): HA 3.924 3.924 3.967 -0.043 RESID 36 (A): C 180.397 180.397 179.931 0.466 RESID 36 (A): CA 55.920 55.920 55.192 0.728 RESID 36 (A): CB 17.803 17.803 18.629 -0.826 RESID 36 (A): H 8.836 8.836 8.785 0.051 RESID 37 (R): N 116.793 116.793 118.920 -2.127 RESID 37 (R): HA 3.986 3.986 4.150 -0.164 RESID 37 (R): C 179.272 179.272 178.018 1.254 RESID 37 (R): CA 59.232 59.232 58.616 0.616 RESID 37 (R): CB 29.905 29.905 29.374 0.531 RESID 37 (R): H 8.060 8.060 8.490 -0.430 RESID 38 (D): N 120.030 120.030 118.556 1.474 RESID 38 (D): HA 4.248 4.248 4.467 -0.219 RESID 38 (D): C 178.885 178.885 178.648 0.237 RESID 38 (D): CA 57.187 57.187 57.452 -0.265 RESID 38 (D): CB 40.933 40.933 40.441 0.492 RESID 38 (D): H 7.782 7.782 7.649 0.133 RESID 39 (Q): N 118.223 118.223 117.866 0.357 RESID 39 (Q): HA 3.665 3.665 4.089 -0.424 RESID 39 (Q): C 178.041 178.041 178.270 -0.229 RESID 39 (Q): CA 60.601 60.601 58.346 2.255 RESID 39 (Q): CB 27.797 27.797 28.299 -0.502 RESID 39 (Q): H 8.476 8.476 7.998 0.478 RESID 40 (D): N 117.908 117.908 121.058 -3.150 RESID 40 (D): HA 4.253 4.253 4.345 -0.092 RESID 40 (D): C 178.639 178.639 178.250 0.389 RESID 40 (D): CA 56.400 56.400 57.547 -1.147 RESID 40 (D): CB 38.028 38.028 40.968 -2.940 RESID 40 (D): H 8.386 8.386 8.411 -0.025 RESID 41 (R): N 120.990 120.990 119.749 1.241 RESID 41 (R): HA 4.042 4.042 4.048 -0.006 RESID 41 (R): C 179.795 179.795 178.684 1.111 RESID 41 (R): CA 59.445 59.445 59.326 0.119 RESID 41 (R): CB 30.258 30.258 30.142 0.116 RESID 41 (R): H 8.130 8.130 8.115 0.015 RESID 42 (L): N 121.219 121.219 119.567 1.652 RESID 42 (L): HA 3.935 3.935 4.043 -0.108 RESID 42 (L): C 178.850 178.850 178.670 0.180 RESID 42 (L): CA 58.267 58.267 57.855 0.412 RESID 42 (L): CB 42.033 42.033 41.624 0.409 RESID 42 (L): H 8.179 8.179 7.552 0.627 RESID 43 (R): N 119.310 119.310 119.586 -0.276 RESID 43 (R): HA 3.724 3.724 3.829 -0.105 RESID 43 (R): C 179.099 179.099 178.372 0.727 RESID 43 (R): CA 60.814 60.814 59.749 1.065 RESID 43 (R): CB 30.179 30.179 30.174 0.005 RESID 43 (R): H 8.296 8.296 8.249 0.047 RESID 44 (A): N 121.305 121.305 121.137 0.168 RESID 44 (A): HA 4.103 4.103 4.073 0.030 RESID 44 (A): C 180.924 180.924 179.734 1.190 RESID 44 (A): CA 55.225 55.225 55.315 -0.090 RESID 44 (A): CB 18.096 18.096 18.086 0.010 RESID 44 (A): H 7.774 7.774 8.433 -0.659 RESID 45 (T): N 115.017 115.017 115.457 -0.440 RESID 45 (T): HA 3.879 3.879 3.940 -0.061 RESID 45 (T): CA 66.327 66.327 66.742 -0.415 RESID 45 (T): CB 68.809 68.809 68.255 0.554 RESID 45 (T): H 8.167 8.167 8.249 -0.082 RESID 46 (C): N 123.609 123.609 120.257 3.352 RESID 46 (C): HA 4.019 4.019 4.429 -0.410 RESID 46 (C): C 178.077 178.077 176.392 1.685 RESID 46 (C): CA 62.945 62.945 62.663 0.282 RESID 46 (C): CB 26.139 26.139 27.807 -1.668 RESID 46 (C): H 8.084 8.084 8.096 -0.012 RESID 47 (T): N 115.520 115.520 114.325 1.195 RESID 47 (T): HA 3.915 3.915 4.179 -0.264 RESID 47 (T): CA 66.063 66.063 64.758 1.305 RESID 47 (T): CB 69.245 69.245 68.917 0.328 RESID 47 (T): H 7.735 7.735 7.632 0.103 RESID 48 (L): N 120.099 120.099 121.454 -1.355 RESID 48 (L): HA 4.226 4.226 4.317 -0.091 RESID 48 (L): CA 57.563 57.563 57.212 0.351 RESID 48 (L): CB 43.625 43.625 42.467 1.158 RESID 48 (L): H 7.464 7.464 8.204 -0.740 RESID 49 (S): N 111.979 111.979 112.380 -0.401 RESID 49 (S): HA 4.661 4.661 4.523 0.138 RESID 49 (S): C 175.581 175.581 174.780 0.801 RESID 49 (S): CA 59.590 59.590 59.194 0.396 RESID 49 (S): CB 65.335 65.335 65.259 0.076 RESID 49 (S): H 8.781 8.781 8.078 0.703 RESID 50 (G): N 110.194 110.194 108.554 1.640 RESID 50 (G): C 175.123 175.123 172.923 2.200 RESID 50 (G): CA 44.902 44.902 45.123 -0.221 RESID 50 (G): H 7.955 7.955 7.759 0.196 RESID 51 (N): N 121.050 121.050 119.707 1.343 RESID 51 (N): HA 4.250 4.250 4.496 -0.246 RESID 51 (N): C 176.403 176.403 176.964 -0.561 RESID 51 (N): CA 59.303 59.303 55.730 3.573 RESID 51 (N): CB 41.599 41.599 38.643 2.956 RESID 51 (N): H 8.898 8.898 8.824 0.074 RESID 52 (R): N 119.825 119.825 120.462 -0.637 RESID 52 (R): HA 4.038 4.038 4.053 -0.015 RESID 52 (R): C 178.850 178.850 177.262 1.588 RESID 52 (R): CA 61.064 61.064 59.834 1.230 RESID 52 (R): CB 30.023 30.023 29.763 0.260 RESID 52 (R): H 8.696 8.696 8.674 0.022 RESID 53 (D): N 116.032 116.032 117.942 -1.910 RESID 53 (D): HA 4.546 4.546 4.775 -0.229 RESID 53 (D): C 178.996 178.996 178.572 0.424 RESID 53 (D): CA 56.079 56.079 58.169 -2.090 RESID 53 (D): CB 38.371 38.371 39.835 -1.464 RESID 53 (D): H 9.036 9.036 8.874 0.162 RESID 54 (T): N 115.848 115.848 117.418 -1.570 RESID 54 (T): HA 3.746 3.746 4.397 -0.651 RESID 54 (T): CA 67.885 67.885 66.615 1.270 RESID 54 (T): CB 66.953 66.953 68.988 -2.035 RESID 54 (T): H 7.782 7.782 7.374 0.408 RESID 55 (L): N 125.987 125.987 122.864 3.123 RESID 55 (L): HA 3.554 3.554 4.196 -0.642 RESID 55 (L): C 177.901 177.901 178.911 -1.010 RESID 55 (L): CA 58.453 58.453 58.880 -0.427 RESID 55 (L): CB 41.863 41.863 41.543 0.320 RESID 55 (L): H 8.740 8.740 8.082 0.658 RESID 56 (W): N 116.672 116.672 118.602 -1.930 RESID 56 (W): HA 4.080 4.080 4.304 -0.224 RESID 56 (W): C 179.588 179.588 178.859 0.729 RESID 56 (W): CA 61.481 61.481 62.542 -1.061 RESID 56 (W): CB 29.192 29.192 28.995 0.197 RESID 56 (W): H 7.642 7.642 7.894 -0.252 RESID 57 (H): N 115.754 115.754 117.058 -1.304 RESID 57 (H): HA 4.276 4.276 4.352 -0.076 RESID 57 (H): C 177.514 177.514 177.751 -0.237 RESID 57 (H): CA 58.952 58.952 60.159 -1.207 RESID 57 (H): CB 28.002 28.002 29.706 -1.704 RESID 57 (H): H 7.407 7.407 7.745 -0.338 RESID 58 (L): N 123.934 123.934 123.171 0.763 RESID 58 (L): HA 3.787 3.787 4.082 -0.295 RESID 58 (L): C 178.115 178.115 178.180 -0.065 RESID 58 (L): CA 58.909 58.909 58.234 0.675 RESID 58 (L): CB 40.815 40.815 41.832 -1.017 RESID 58 (L): H 8.996 8.996 8.721 0.275 RESID 59 (F): N 117.721 117.721 116.683 1.038 RESID 59 (F): HA 3.935 3.935 3.851 0.084 RESID 59 (F): C 176.987 176.987 177.972 -0.985 RESID 59 (F): CA 60.113 60.113 62.275 -2.162 RESID 59 (F): CB 36.960 36.960 38.050 -1.090 RESID 59 (F): H 8.201 8.201 8.723 -0.522 RESID 60 (N): N 115.695 115.695 117.842 -2.147 RESID 60 (N): HA 3.919 3.919 4.348 -0.429 RESID 60 (N): C 176.670 176.670 176.652 0.018 RESID 60 (N): CA 56.756 56.756 56.375 0.381 RESID 60 (N): CB 39.318 39.318 39.045 0.273 RESID 60 (N): H 7.666 7.666 7.826 -0.160 RESID 61 (T): N 115.110 115.110 114.223 0.887 RESID 61 (T): HA 3.733 3.733 4.138 -0.405 RESID 61 (T): CA 66.319 66.319 65.169 1.150 RESID 61 (T): CB 69.174 69.174 69.006 0.168 RESID 61 (T): H 7.782 7.782 8.048 -0.266 RESID 62 (L): N 121.559 121.559 123.353 -1.794 RESID 62 (L): HA 3.489 3.489 3.850 -0.361 RESID 62 (L): C 176.600 176.600 178.362 -1.762 RESID 62 (L): CA 57.965 57.965 58.370 -0.405 RESID 62 (L): CB 42.335 42.335 40.642 1.692 RESID 62 (L): H 8.362 8.362 8.260 0.102 RESID 63 (Q): N 109.150 109.150 114.702 -5.552 RESID 63 (Q): HA 2.077 2.077 3.626 -1.549 RESID 63 (Q): C 175.194 175.194 176.704 -1.510 RESID 63 (Q): CA 56.266 56.266 57.227 -0.962 RESID 63 (Q): CB 25.694 25.694 27.659 -1.965 RESID 63 (Q): H 6.458 6.458 7.281 -0.823 RESID 64 (R): N 116.029 116.029 117.483 -1.454 RESID 64 (R): HA 4.098 4.098 4.326 -0.228 RESID 64 (R): C 176.459 176.459 176.032 0.427 RESID 64 (R): CA 56.143 56.143 55.233 0.911 RESID 64 (R): CB 30.584 30.584 30.578 0.006 RESID 64 (R): H 6.596 6.596 7.300 -0.704 RESID 65 (R): N 120.422 120.422 120.686 -0.264 RESID 65 (R): HA 4.834 4.834 4.852 -0.018 RESID 65 (R): C 173.436 173.436 174.122 -0.686 RESID 65 (R): CA 51.545 51.545 51.801 -0.256 RESID 65 (R): CB 28.996 28.996 29.978 -0.982 RESID 65 (R): H 7.932 7.932 7.739 0.193 RESID 66 (P): HA 4.574 4.574 4.427 0.147 RESID 66 (P): CB 32.059 32.059 31.443 0.616 RESID 67 (G): N 111.953 111.953 114.009 -2.056 RESID 67 (G): C 177.057 177.057 174.911 2.146 RESID 67 (G): CA 46.307 46.307 44.810 1.497 RESID 67 (G): H 9.198 9.198 8.099 1.099 RESID 68 (W): N 117.467 117.467 118.246 -0.779 RESID 68 (W): HA 4.342 4.342 4.948 -0.606 RESID 68 (W): C 177.690 177.690 175.706 1.984 RESID 68 (W): CA 60.116 60.116 57.439 2.677 RESID 68 (W): CB 29.190 29.190 29.302 -0.112 RESID 68 (W): H 7.647 7.647 7.773 -0.126 RESID 69 (V): N 121.482 121.482 120.103 1.379 RESID 69 (V): HA 2.637 2.637 3.126 -0.489 RESID 69 (V): C 177.993 177.993 177.496 0.497 RESID 69 (V): CA 67.466 67.466 65.828 1.638 RESID 69 (V): CB 30.026 30.026 30.188 -0.162 RESID 69 (V): H 6.666 6.666 7.413 -0.747 RESID 70 (E): N 116.350 116.350 118.834 -2.484 RESID 70 (E): HA 3.825 3.825 3.743 0.082 RESID 70 (E): C 180.362 180.362 178.916 1.446 RESID 70 (E): CA 59.221 59.221 59.794 -0.573 RESID 70 (E): CB 27.305 27.305 28.573 -1.268 RESID 70 (E): H 7.410 7.410 8.613 -1.203 RESID 71 (Y): N 116.750 116.750 117.678 -0.928 RESID 71 (Y): HA 4.450 4.450 4.370 0.080 RESID 71 (Y): C 178.411 178.411 177.977 0.434 RESID 71 (Y): CA 61.602 61.602 60.354 1.248 RESID 71 (Y): CB 38.355 38.355 38.637 -0.282 RESID 71 (Y): H 7.159 7.159 7.445 -0.286 RESID 72 (F): N 121.610 121.610 121.047 0.563 RESID 72 (F): HA 4.502 4.502 4.219 0.283 RESID 72 (F): CA 60.820 60.820 60.887 -0.067 RESID 72 (F): CB 40.049 40.049 39.243 0.806 RESID 72 (F): H 9.007 9.007 8.011 0.996 RESID 73 (I): N 119.200 119.200 118.993 0.207 RESID 73 (I): HA 3.180 3.180 3.538 -0.358 RESID 73 (I): C 177.620 177.620 177.595 0.025 RESID 73 (I): CA 67.197 67.197 63.486 3.711 RESID 73 (I): CB 39.023 39.023 36.213 2.810 RESID 73 (I): H 8.644 8.644 8.463 0.181 RESID 74 (A): N 119.624 119.624 120.121 -0.497 RESID 74 (A): HA 3.954 3.954 4.130 -0.176 RESID 74 (A): C 181.030 181.030 178.407 2.623 RESID 74 (A): CA 55.411 55.411 54.232 1.179 RESID 74 (A): CB 18.136 18.136 18.072 0.064 RESID 74 (A): H 7.476 7.476 7.653 -0.177 RESID 75 (A): N 123.625 123.625 122.130 1.495 RESID 75 (A): HA 3.838 3.838 3.938 -0.100 RESID 75 (A): C 179.272 179.272 179.293 -0.021 RESID 75 (A): CA 55.102 55.102 54.483 0.620 RESID 75 (A): CB 19.593 19.593 18.463 1.130 RESID 75 (A): H 8.524 8.524 7.191 1.333 RESID 76 (L): N 118.114 118.114 120.205 -2.091 RESID 76 (L): HA 3.672 3.672 3.928 -0.256 RESID 76 (L): C 180.001 180.001 179.093 0.908 RESID 76 (L): CA 58.256 58.256 57.288 0.968 RESID 76 (L): CB 41.619 41.619 40.202 1.417 RESID 76 (L): H 8.153 8.153 7.411 0.742 RESID 77 (R): N 117.830 117.830 118.545 -0.715 RESID 77 (R): HA 3.447 3.447 3.898 -0.451 RESID 77 (R): C 180.889 180.889 178.788 2.101 RESID 77 (R): CA 61.066 61.066 59.417 1.649 RESID 77 (R): CB 29.197 29.197 30.098 -0.901 RESID 77 (R): H 7.945 7.945 8.120 -0.175 RESID 78 (G): N 110.202 110.202 106.377 3.825 RESID 78 (G): C 174.807 174.807 175.895 -1.088 RESID 78 (G): CA 46.560 46.560 46.721 -0.161 RESID 78 (G): H 8.269 8.269 7.534 0.735 RESID 79 (C): N 115.567 115.567 118.612 -3.045 RESID 79 (C): HA 4.389 4.389 4.410 -0.021 RESID 79 (C): C 173.025 173.025 175.621 -2.596 RESID 79 (C): CA 59.957 59.957 59.418 0.539 RESID 79 (C): CB 27.805 27.805 29.173 -1.368 RESID 79 (C): H 7.132 7.132 7.719 -0.587 RESID 80 (E): N 111.759 111.759 116.996 -5.237 RESID 80 (E): HA 3.733 3.733 4.398 -0.665 RESID 80 (E): C 175.827 175.827 175.416 0.411 RESID 80 (E): CA 57.467 57.467 56.139 1.328 RESID 80 (E): CB 24.717 24.717 30.531 -5.814 RESID 80 (E): H 7.772 7.772 7.988 -0.216 RESID 81 (L): N 124.692 124.692 123.454 1.238 RESID 81 (L): HA 4.691 4.691 4.877 -0.186 RESID 81 (L): CA 52.955 52.955 53.860 -0.905 RESID 81 (L): CB 39.391 39.391 41.286 -1.895 RESID 81 (L): H 8.167 8.167 8.682 -0.515 RESID 82 (V): N 118.320 118.320 121.438 -3.118 RESID 82 (V): HA 3.177 3.177 3.596 -0.419 RESID 82 (V): CA 66.710 66.710 66.760 -0.050 RESID 82 (V): CB 31.948 31.948 31.873 0.075 RESID 82 (V): H 7.141 7.141 7.660 -0.519 RESID 83 (D): N 118.733 118.733 120.215 -1.482 RESID 83 (D): HA 4.332 4.332 4.361 -0.029 RESID 83 (D): C 178.674 178.674 178.325 0.349 RESID 83 (D): CA 56.443 56.443 56.904 -0.461 RESID 83 (D): CB 36.829 36.829 39.797 -2.967 RESID 83 (D): H 8.385 8.385 8.621 -0.236 RESID 84 (L): N 121.026 121.026 120.456 0.570 RESID 84 (L): HA 3.979 3.979 4.477 -0.498 RESID 84 (L): C 178.796 178.796 179.305 -0.509 RESID 84 (L): CA 57.522 57.522 56.863 0.659 RESID 84 (L): CB 42.495 42.495 41.768 0.727 RESID 84 (L): H 7.770 7.770 7.345 0.425 RESID 85 (A): N 121.525 121.525 122.319 -0.794 RESID 85 (A): HA 3.661 3.661 3.885 -0.224 RESID 85 (A): C 179.322 179.322 179.038 0.284 RESID 85 (A): CA 55.841 55.841 55.293 0.548 RESID 85 (A): CB 18.927 18.927 18.064 0.863 RESID 85 (A): H 8.126 8.126 8.078 0.048 RESID 86 (D): N 115.349 115.349 118.354 -3.005 RESID 86 (D): HA 4.273 4.273 4.319 -0.046 RESID 86 (D): C 178.463 178.463 178.498 -0.035 RESID 86 (D): CA 55.711 55.711 57.690 -1.979 RESID 86 (D): CB 37.162 37.162 41.083 -3.921 RESID 86 (D): H 8.410 8.410 8.370 0.040 RESID 87 (E): N 122.529 122.529 119.210 3.319 RESID 87 (E): HA 4.036 4.036 4.243 -0.207 RESID 87 (E): C 178.508 178.508 178.992 -0.484 RESID 87 (E): CA 59.354 59.354 58.871 0.483 RESID 87 (E): CB 28.273 28.273 29.745 -1.472 RESID 87 (E): H 8.012 8.012 7.903 0.109 RESID 88 (V): N 119.148 119.148 121.313 -2.165 RESID 88 (V): HA 3.330 3.330 3.840 -0.510 RESID 88 (V): C 177.240 177.240 177.896 -0.656 RESID 88 (V): CA 67.249 67.249 66.266 0.983 RESID 88 (V): CB 31.529 31.529 31.406 0.123 RESID 88 (V): H 8.291 8.291 7.797 0.494 RESID 89 (A): N 120.709 120.709 121.868 -1.159 RESID 89 (A): HA 3.915 3.915 4.116 -0.201 RESID 89 (A): C 180.186 180.186 179.780 0.406 RESID 89 (A): CA 56.059 56.059 55.420 0.639 RESID 89 (A): CB 18.235 18.235 18.232 0.003 RESID 89 (A): H 8.548 8.548 8.505 0.043 RESID 90 (S): N 113.035 113.035 113.668 -0.633 RESID 90 (S): HA 4.047 4.047 4.215 -0.168 RESID 90 (S): C 177.564 177.564 176.638 0.926 RESID 90 (S): CA 61.771 61.771 61.340 0.431 RESID 90 (S): CB 62.907 62.907 63.148 -0.241 RESID 90 (S): H 7.969 7.969 8.110 -0.141 RESID 91 (V): N 123.417 123.417 122.919 0.498 RESID 91 (V): HA 3.347 3.347 3.611 -0.264 RESID 91 (V): C 178.428 178.428 178.304 0.124 RESID 91 (V): CA 66.129 66.129 65.748 0.381 RESID 91 (V): CB 31.771 31.771 31.674 0.097 RESID 91 (V): H 7.713 7.713 7.143 0.570 RESID 92 (Y): N 121.458 121.458 120.401 1.057 RESID 92 (Y): HA 4.191 4.191 4.380 -0.189 RESID 92 (Y): CA 60.994 60.994 59.743 1.250 RESID 92 (Y): CB 38.985 38.985 38.497 0.488 RESID 92 (Y): H 8.395 8.395 8.389 0.006 RESID 93 (Q): N 115.549 115.549 117.644 -2.095 RESID 93 (Q): HA 3.711 3.711 4.047 -0.336 RESID 93 (Q): CA 58.094 58.094 57.885 0.209 RESID 93 (Q): CB 28.298 28.298 28.307 -0.009 RESID 93 (Q): H 8.167 8.167 7.636 0.531 RESID 94 (S): N 115.923 115.923 114.015 1.908 RESID 94 (S): HA 4.096 4.096 4.106 -0.010 RESID 94 (S): CA 60.971 60.971 59.661 1.310 RESID 94 (S): CB 62.635 62.635 63.574 -0.939 RESID 94 (S): H 7.642 7.642 7.468 0.174 RESID 95 (Y): N 119.565 119.565 120.005 -0.440 RESID 95 (Y): HA 4.759 4.759 4.586 0.173 RESID 95 (Y): C 175.334 175.334 173.741 1.593 RESID 95 (Y): CA 57.698 57.698 56.183 1.515 RESID 95 (Y): CB 39.319 39.319 37.942 1.377 RESID 95 (Y): H 7.069 7.069 6.960 0.109 RESID 96 (Q): N 119.872 119.872 118.998 0.874 RESID 96 (Q): HA 4.365 4.365 4.016 0.349 RESID 96 (Q): C 173.612 173.612 173.994 -0.382 RESID 96 (Q): CA 54.336 54.336 55.872 -1.536 RESID 96 (Q): CB 28.494 28.494 27.799 0.695 RESID 96 (Q): H 7.409 7.409 8.291 -0.882 RESID 97 (P): HA 4.318 4.318 4.099 0.219 RESID 97 (P): CA 63.014 63.014 63.764 -0.750 RESID 97 (P): CB 32.098 32.098 32.025 0.073 RESID 98 (R): N 121.759 121.759 117.399 4.360 RESID 98 (R): HA 4.342 4.342 4.594 -0.252 RESID 98 (R): C 176.848 176.848 174.923 1.925 RESID 98 (R): CA 56.221 56.221 54.350 1.871 RESID 98 (R): CB 31.087 31.087 31.680 -0.593 RESID 98 (R): H 8.423 8.423 7.316 1.107 RESID 99 (T): N 115.292 115.292 118.216 -2.924 RESID 99 (T): HA 4.323 4.323 4.507 -0.184 RESID 99 (T): C 174.350 174.350 175.038 -0.688 RESID 99 (T): CA 61.906 61.906 62.462 -0.556 RESID 99 (T): CB 70.180 70.180 68.879 1.302 RESID 99 (T): H 8.179 8.179 8.476 -0.297 N HA C CA CB H RESID 1 (M): 1.538 -0.057 1.279 2.555 -3.035 1.116 RESID 2 (P): ----- -0.487 ----- ----- 0.948 ----- RESID 3 (F): -4.678 -0.256 ----- 1.606 -1.647 -1.186 RESID 4 (A): -1.364 -0.206 2.829 -0.031 0.984 -0.490 RESID 5 (E): 0.851 -0.102 -0.296 0.193 -0.231 -0.406 RESID 6 (D): 1.411 ----- 0.983 -0.696 -1.533 -0.030 RESID 7 (K): -0.847 -0.096 0.822 -0.059 0.507 0.315 RESID 8 (T): 3.148 -0.124 ----- 1.465 -1.449 -0.323 RESID 9 (Y): -0.223 -0.135 0.249 -0.292 -0.894 0.257 RESID 10 (K): -0.111 -0.290 0.572 1.590 -0.271 -0.279 RESID 11 (Y): 1.358 -0.285 0.467 1.157 -1.170 0.177 RESID 12 (I): 2.135 -0.728 -0.167 2.692 1.121 -0.555 RESID 13 (C): -4.183 0.214 1.948 2.572 0.006 -0.616 RESID 14 (R): 0.994 0.021 -0.639 -0.615 0.057 0.558 RESID 15 (N): 1.319 0.228 ----- -0.242 0.544 -0.010 RESID 16 (F): 0.311 0.187 1.604 2.540 1.841 -0.569 RESID 17 (S): -2.646 0.319 0.255 1.143 -0.264 0.624 RESID 18 (N): -2.714 -0.113 -1.174 -0.567 -0.301 0.261 RESID 19 (F): -2.770 -0.176 -1.106 -0.902 1.213 0.414 RESID 20 (C): -2.217 -0.021 -0.942 1.635 1.041 -0.386 RESID 21 (N): -0.612 0.039 0.683 -0.051 -0.588 0.796 RESID 22 (V): 3.324 -0.591 -0.158 3.879 -2.463 0.193 RESID 23 (D): 7.533 ----- ----- -2.174 -3.526 0.160 RESID 24 (V): 10.575 -1.099 -0.474 3.157 -2.740 1.168 RESID 25 (V): -4.119 -0.503 0.960 1.487 0.246 0.111 RESID 26 (E): -1.719 -0.524 1.613 0.637 -0.031 -1.747 RESID 27 (I): -4.782 0.525 ----- 0.244 0.053 -0.152 RESID 28 (L): -0.817 -0.575 -0.858 -0.594 0.186 -1.122 RESID 29 (P): ----- -0.211 ----- ----- 0.330 ----- RESID 30 (Y): -1.600 -0.045 -0.887 -1.512 -0.185 -0.243 RESID 31 (L): -1.330 0.040 -1.837 -0.153 -0.059 0.143 RESID 32 (P): ----- -0.137 ----- ----- -0.283 ----- RESID 33 (C): -4.742 0.055 -0.580 -1.553 1.390 -1.150 RESID 34 (L): 2.663 0.069 -0.179 0.191 -0.997 0.316 RESID 35 (T): 1.909 -0.079 -0.796 0.175 1.305 0.311 RESID 36 (A): -3.091 -0.043 0.466 0.728 -0.826 0.051 RESID 37 (R): -2.127 -0.164 1.254 0.616 0.531 -0.430 RESID 38 (D): 1.474 -0.219 0.237 -0.265 0.492 0.133 RESID 39 (Q): 0.357 -0.424 -0.229 2.255 -0.502 0.478 RESID 40 (D): -3.150 -0.092 0.389 -1.147 -2.940 -0.025 RESID 41 (R): 1.241 -0.006 1.111 0.119 0.116 0.015 RESID 42 (L): 1.652 -0.108 0.180 0.412 0.409 0.627 RESID 43 (R): -0.276 -0.105 0.727 1.065 0.005 0.047 RESID 44 (A): 0.168 0.030 1.190 -0.090 0.010 -0.659 RESID 45 (T): -0.440 -0.061 ----- -0.415 0.554 -0.082 RESID 46 (C): 3.352 -0.410 1.685 0.282 -1.668 -0.012 RESID 47 (T): 1.195 -0.264 ----- 1.305 0.328 0.103 RESID 48 (L): -1.355 -0.091 ----- 0.351 1.158 -0.740 RESID 49 (S): -0.401 0.138 0.801 0.396 0.076 0.703 RESID 50 (G): 1.640 ----- 2.200 -0.221 ----- 0.196 RESID 51 (N): 1.343 -0.246 -0.561 3.573 2.956 0.074 RESID 52 (R): -0.637 -0.015 1.588 1.230 0.260 0.022 RESID 53 (D): -1.910 -0.229 0.424 -2.090 -1.464 0.162 RESID 54 (T): -1.570 -0.651 ----- 1.270 -2.035 0.408 RESID 55 (L): 3.123 -0.642 -1.010 -0.427 0.320 0.658 RESID 56 (W): -1.930 -0.224 0.729 -1.061 0.197 -0.252 RESID 57 (H): -1.304 -0.076 -0.237 -1.207 -1.704 -0.338 RESID 58 (L): 0.763 -0.295 -0.065 0.675 -1.017 0.275 RESID 59 (F): 1.038 0.084 -0.985 -2.162 -1.090 -0.522 RESID 60 (N): -2.147 -0.429 0.018 0.381 0.273 -0.160 RESID 61 (T): 0.887 -0.405 ----- 1.150 0.168 -0.266 RESID 62 (L): -1.794 -0.361 -1.762 -0.405 1.692 0.102 RESID 63 (Q): -5.552 -1.549 -1.510 -0.962 -1.965 -0.823 RESID 64 (R): -1.454 -0.228 0.427 0.911 0.006 -0.704 RESID 65 (R): -0.264 -0.018 -0.686 -0.256 -0.982 0.193 RESID 66 (P): ----- 0.147 ----- ----- 0.616 ----- RESID 67 (G): -2.056 ----- 2.146 1.497 ----- 1.099 RESID 68 (W): -0.779 -0.606 1.984 2.677 -0.112 -0.126 RESID 69 (V): 1.379 -0.489 0.497 1.638 -0.162 -0.747 RESID 70 (E): -2.484 0.082 1.446 -0.573 -1.268 -1.203 RESID 71 (Y): -0.928 0.080 0.434 1.248 -0.282 -0.286 RESID 72 (F): 0.563 0.283 ----- -0.067 0.806 0.996 RESID 73 (I): 0.207 -0.358 0.025 3.711 2.810 0.181 RESID 74 (A): -0.497 -0.176 2.623 1.179 0.064 -0.177 RESID 75 (A): 1.495 -0.100 -0.021 0.620 1.130 1.333 RESID 76 (L): -2.091 -0.256 0.908 0.968 1.417 0.742 RESID 77 (R): -0.715 -0.451 2.101 1.649 -0.901 -0.175 RESID 78 (G): 3.825 ----- -1.088 -0.161 ----- 0.735 RESID 79 (C): -3.045 -0.021 -2.596 0.539 -1.368 -0.587 RESID 80 (E): -5.237 -0.665 0.411 1.328 -5.814 -0.216 RESID 81 (L): 1.238 -0.186 ----- -0.905 -1.895 -0.515 RESID 82 (V): -3.118 -0.419 ----- -0.050 0.075 -0.519 RESID 83 (D): -1.482 -0.029 0.349 -0.461 -2.967 -0.236 RESID 84 (L): 0.570 -0.498 -0.509 0.659 0.727 0.425 RESID 85 (A): -0.794 -0.224 0.284 0.548 0.863 0.048 RESID 86 (D): -3.005 -0.046 -0.035 -1.979 -3.921 0.040 RESID 87 (E): 3.319 -0.207 -0.484 0.483 -1.472 0.109 RESID 88 (V): -2.165 -0.510 -0.656 0.983 0.123 0.494 RESID 89 (A): -1.159 -0.201 0.406 0.639 0.003 0.043 RESID 90 (S): -0.633 -0.168 0.926 0.431 -0.241 -0.141 RESID 91 (V): 0.498 -0.264 0.124 0.381 0.097 0.570 RESID 92 (Y): 1.057 -0.189 ----- 1.250 0.488 0.006 RESID 93 (Q): -2.095 -0.336 ----- 0.209 -0.009 0.531 RESID 94 (S): 1.908 -0.010 ----- 1.310 -0.939 0.174 RESID 95 (Y): -0.440 0.173 1.593 1.515 1.377 0.109 RESID 96 (Q): 0.874 0.349 -0.382 -1.536 0.695 -0.882 RESID 97 (P): ----- 0.219 ----- -0.750 0.073 ----- RESID 98 (R): 4.360 -0.252 1.925 1.871 -0.593 1.107 RESID 99 (T): -2.924 -0.184 -0.688 -0.556 1.302 -0.297 DATA CS_STAT_INFO N RMS: 2.556 ppm Count: 95 Average Difference: 0.293 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 101 Average Difference: 0.183 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 79 Average Difference: -0.286 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 96 Average Difference: -0.468 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 97 Average Difference: 0.255 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 95 Average Difference: 0.003 +/- 0.564 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 114.581 1.112 RESID 0 (S): HA 4.531 4.531 4.640 -0.109 RESID 0 (S): C 174.557 174.557 173.174 1.383 RESID 0 (S): CA 58.478 58.478 58.038 0.439 RESID 0 (S): CB 64.380 64.380 64.674 -0.294 RESID 0 (S): H 8.631 8.631 8.392 0.239 RESID 1 (M): N 123.111 123.111 120.566 2.545 RESID 1 (M): HA 4.728 4.728 4.493 0.235 RESID 1 (M): C 174.846 174.846 173.830 1.016 RESID 1 (M): CA 55.655 55.655 55.182 0.473 RESID 1 (M): CB 32.035 32.035 32.234 -0.199 RESID 1 (M): H 8.641 8.641 8.304 0.337 RESID 2 (P): HA 4.477 4.477 4.973 -0.496 RESID 2 (P): CB 32.000 32.000 31.855 0.145 RESID 3 (F): N 121.126 121.126 126.781 -5.655 RESID 3 (F): HA 4.366 4.366 4.590 -0.224 RESID 3 (F): CA 60.862 60.862 59.466 1.396 RESID 3 (F): CB 39.368 39.368 40.692 -1.324 RESID 3 (F): H 8.177 8.177 9.644 -1.467 RESID 4 (A): N 121.170 121.170 120.959 0.211 RESID 4 (A): HA 3.835 3.835 4.236 -0.401 RESID 4 (A): C 181.522 181.522 178.702 2.820 RESID 4 (A): CA 55.454 55.454 54.925 0.529 RESID 4 (A): CB 19.436 19.436 18.478 0.958 RESID 4 (A): H 8.444 8.444 9.101 -0.657 RESID 5 (E): N 118.932 118.932 119.417 -0.485 RESID 5 (E): HA 3.855 3.855 4.083 -0.228 RESID 5 (E): C 177.971 177.971 178.191 -0.220 RESID 5 (E): CA 60.631 60.631 59.858 0.773 RESID 5 (E): CB 28.761 28.761 28.950 -0.189 RESID 5 (E): H 8.454 8.454 8.698 -0.244 RESID 6 (D): N 120.471 120.471 119.347 1.124 RESID 6 (D): C 178.885 178.885 178.115 0.770 RESID 6 (D): CA 57.072 57.072 57.479 -0.407 RESID 6 (D): CB 39.132 39.132 40.708 -1.576 RESID 6 (D): H 8.316 8.316 8.482 -0.166 RESID 7 (K): N 118.335 118.335 119.352 -1.017 RESID 7 (K): HA 3.690 3.690 3.928 -0.238 RESID 7 (K): C 180.080 180.080 179.373 0.707 RESID 7 (K): CA 58.720 58.720 59.039 -0.319 RESID 7 (K): CB 31.794 31.794 31.583 0.211 RESID 7 (K): H 8.249 8.249 7.633 0.616 RESID 8 (T): N 119.222 119.222 116.445 2.777 RESID 8 (T): HA 3.975 3.975 4.133 -0.158 RESID 8 (T): CA 68.453 68.453 67.054 1.399 RESID 8 (T): CB 67.387 67.387 68.755 -1.368 RESID 8 (T): H 7.897 7.897 8.435 -0.538 RESID 9 (Y): N 123.054 123.054 123.093 -0.039 RESID 9 (Y): HA 4.253 4.253 4.247 0.006 RESID 9 (Y): C 177.441 177.441 177.138 0.303 RESID 9 (Y): CA 61.898 61.898 62.197 -0.299 RESID 9 (Y): CB 37.849 37.849 38.578 -0.729 RESID 9 (Y): H 8.605 8.605 8.376 0.229 RESID 10 (K): N 118.366 118.366 117.990 0.376 RESID 10 (K): HA 3.594 3.594 3.833 -0.239 RESID 10 (K): C 178.885 178.885 179.052 -0.167 RESID 10 (K): CA 60.044 60.044 58.565 1.480 RESID 10 (K): CB 32.045 32.045 31.689 0.356 RESID 10 (K): H 8.066 8.066 8.429 -0.363 RESID 11 (Y): N 120.539 120.539 121.436 -0.897 RESID 11 (Y): HA 3.990 3.990 4.180 -0.190 RESID 11 (Y): C 178.233 178.233 177.982 0.251 RESID 11 (Y): CA 62.528 62.528 61.804 0.724 RESID 11 (Y): CB 38.363 38.363 38.816 -0.454 RESID 11 (Y): H 7.875 7.875 7.701 0.174 RESID 12 (I): N 121.893 121.893 118.003 3.890 RESID 12 (I): HA 3.096 3.096 3.798 -0.702 RESID 12 (I): C 177.015 177.015 177.397 -0.382 RESID 12 (I): CA 65.763 65.763 63.431 2.332 RESID 12 (I): CB 37.552 37.552 36.525 1.027 RESID 12 (I): H 8.154 8.154 8.398 -0.244 RESID 13 (C): N 113.894 113.894 117.338 -3.444 RESID 13 (C): HA 3.887 3.887 3.941 -0.054 RESID 13 (C): C 178.288 178.288 176.164 2.124 RESID 13 (C): CA 64.337 64.337 60.826 3.511 RESID 13 (C): CB 27.005 27.005 26.633 0.372 RESID 13 (C): H 7.551 7.551 8.026 -0.475 RESID 14 (R): N 119.228 119.228 118.025 1.203 RESID 14 (R): HA 4.070 4.070 4.235 -0.165 RESID 14 (R): C 177.127 177.127 177.248 -0.121 RESID 14 (R): CA 58.494 58.494 58.672 -0.178 RESID 14 (R): CB 30.422 30.422 30.568 -0.146 RESID 14 (R): H 7.991 7.991 7.527 0.464 RESID 15 (N): N 117.367 117.367 117.056 0.311 RESID 15 (N): HA 4.969 4.969 4.808 0.161 RESID 15 (N): CA 52.763 52.763 53.046 -0.283 RESID 15 (N): CB 38.585 38.585 38.017 0.568 RESID 15 (N): H 7.643 7.643 7.676 -0.033 RESID 16 (F): N 122.356 122.356 122.302 0.054 RESID 16 (F): HA 4.216 4.216 4.165 0.051 RESID 16 (F): C 178.084 178.084 176.563 1.521 RESID 16 (F): CA 63.177 63.177 61.052 2.125 RESID 16 (F): CB 40.589 40.589 39.073 1.516 RESID 16 (F): H 6.992 6.992 7.636 -0.644 RESID 17 (S): N 112.937 112.937 113.881 -0.944 RESID 17 (S): HA 4.199 4.199 4.155 0.044 RESID 17 (S): C 176.726 176.726 175.403 1.323 RESID 17 (S): CA 62.052 62.052 60.241 1.811 RESID 17 (S): CB 62.552 62.552 62.970 -0.418 RESID 17 (S): H 8.840 8.840 8.582 0.258 RESID 18 (N): N 118.809 118.809 120.280 -1.471 RESID 18 (N): HA 4.358 4.358 4.613 -0.255 RESID 18 (N): C 175.967 175.967 176.093 -0.126 RESID 18 (N): CA 54.910 54.910 55.287 -0.377 RESID 18 (N): CB 37.828 37.828 39.084 -1.256 RESID 18 (N): H 8.130 8.130 8.264 -0.134 RESID 19 (F): N 115.750 115.750 116.394 -0.644 RESID 19 (F): HA 4.285 4.285 4.625 -0.340 RESID 19 (F): C 175.370 175.370 175.666 -0.296 RESID 19 (F): CA 58.862 58.862 57.901 0.961 RESID 19 (F): CB 39.878 39.878 38.927 0.951 RESID 19 (F): H 8.062 8.062 7.402 0.660 RESID 20 (C): N 113.958 113.958 118.316 -4.358 RESID 20 (C): HA 3.943 3.943 4.045 -0.102 RESID 20 (C): C 173.823 173.823 174.313 -0.490 RESID 20 (C): CA 61.788 61.788 58.703 3.085 RESID 20 (C): CB 27.383 27.383 27.538 -0.155 RESID 20 (C): H 6.850 6.850 7.522 -0.672 RESID 21 (N): N 116.691 116.691 119.779 -3.088 RESID 21 (N): HA 4.744 4.744 4.818 -0.074 RESID 21 (N): C 175.299 175.299 173.442 1.857 RESID 21 (N): CA 53.290 53.290 52.977 0.313 RESID 21 (N): CB 38.313 38.313 39.205 -0.892 RESID 21 (N): H 8.251 8.251 7.747 0.504 RESID 22 (V): N 122.431 122.431 120.071 2.360 RESID 22 (V): HA 3.550 3.550 4.233 -0.683 RESID 22 (V): C 174.034 174.034 173.933 0.101 RESID 22 (V): CA 63.937 63.937 60.781 3.156 RESID 22 (V): CB 31.523 31.523 35.067 -3.544 RESID 22 (V): H 7.573 7.573 7.972 -0.399 RESID 23 (D): N 127.219 127.219 121.292 5.927 RESID 23 (D): CA 52.186 52.186 54.140 -1.954 RESID 23 (D): CB 38.793 38.793 42.030 -3.237 RESID 23 (D): H 8.687 8.687 8.597 0.090 RESID 24 (V): N 127.835 127.835 117.899 9.936 RESID 24 (V): HA 3.293 3.293 4.414 -1.121 RESID 24 (V): C 176.867 176.867 177.283 -0.416 RESID 24 (V): CA 67.163 67.163 63.915 3.248 RESID 24 (V): CB 32.015 32.015 34.307 -2.292 RESID 24 (V): H 9.409 9.409 8.407 1.002 RESID 25 (V): N 114.324 114.324 118.590 -4.266 RESID 25 (V): HA 3.519 3.519 4.013 -0.494 RESID 25 (V): C 178.006 178.006 177.570 0.436 RESID 25 (V): CA 66.688 66.688 65.388 1.300 RESID 25 (V): CB 31.532 31.532 31.615 -0.083 RESID 25 (V): H 8.038 8.038 8.073 -0.035 RESID 26 (E): N 117.009 117.009 118.917 -1.908 RESID 26 (E): HA 4.091 4.091 4.303 -0.212 RESID 26 (E): C 177.303 177.303 177.699 -0.396 RESID 26 (E): CA 57.432 57.432 57.953 -0.521 RESID 26 (E): CB 28.965 28.965 29.783 -0.818 RESID 26 (E): H 7.220 7.220 9.089 -1.869 RESID 27 (I): N 114.080 114.080 118.688 -4.608 RESID 27 (I): HA 4.361 4.361 4.002 0.359 RESID 27 (I): CA 62.732 62.732 63.289 -0.557 RESID 27 (I): CB 39.591 39.591 38.407 1.184 RESID 27 (I): H 7.647 7.647 7.159 0.488 RESID 28 (L): N 121.867 121.867 121.245 0.622 RESID 28 (L): HA 3.937 3.937 4.101 -0.164 RESID 28 (L): C 175.756 175.756 176.675 -0.919 RESID 28 (L): CA 59.967 59.967 60.713 -0.746 RESID 28 (L): CB 39.513 39.513 38.783 0.730 RESID 28 (L): H 7.434 7.434 8.258 -0.824 RESID 29 (P): HA 4.210 4.210 4.252 -0.042 RESID 29 (P): CB 31.310 31.310 31.319 -0.009 RESID 30 (Y): N 113.832 113.832 115.739 -1.907 RESID 30 (Y): HA 4.502 4.502 4.463 0.039 RESID 30 (Y): C 174.386 174.386 175.299 -0.913 RESID 30 (Y): CA 57.694 57.694 60.025 -2.331 RESID 30 (Y): CB 39.099 39.099 39.490 -0.392 RESID 30 (Y): H 7.628 7.628 7.613 0.015 RESID 31 (L): N 118.331 118.331 119.513 -1.182 RESID 31 (L): HA 4.877 4.877 4.711 0.166 RESID 31 (L): C 173.849 173.849 175.410 -1.561 RESID 31 (L): CA 51.692 51.692 52.209 -0.517 RESID 31 (L): CB 42.802 42.802 41.945 0.857 RESID 31 (L): H 7.619 7.619 7.453 0.166 RESID 32 (P): HA 4.355 4.355 4.615 -0.260 RESID 32 (P): CB 31.410 31.410 32.629 -1.219 RESID 33 (C): N 110.978 110.978 113.001 -2.023 RESID 33 (C): HA 4.341 4.341 3.996 0.345 RESID 33 (C): C 174.139 174.139 173.606 0.533 RESID 33 (C): CA 56.212 56.212 60.368 -4.156 RESID 33 (C): CB 28.922 28.922 26.830 2.092 RESID 33 (C): H 6.414 6.414 8.424 -2.010 RESID 34 (L): N 123.111 123.111 122.093 1.018 RESID 34 (L): HA 4.606 4.606 4.356 0.250 RESID 34 (L): C 176.646 176.646 176.587 0.059 RESID 34 (L): CA 53.891 53.891 54.986 -1.095 RESID 34 (L): CB 42.691 42.691 42.496 0.195 RESID 34 (L): H 7.550 7.550 7.345 0.205 RESID 35 (T): N 113.831 113.831 115.511 -1.680 RESID 35 (T): HA 4.205 4.205 4.186 0.019 RESID 35 (T): C 175.324 175.324 175.592 -0.268 RESID 35 (T): CA 61.200 61.200 61.730 -0.529 RESID 35 (T): CB 71.318 71.318 69.938 1.380 RESID 35 (T): H 8.586 8.586 8.028 0.558 RESID 36 (A): N 124.128 124.128 127.867 -3.739 RESID 36 (A): HA 3.924 3.924 4.006 -0.082 RESID 36 (A): C 180.397 180.397 179.721 0.676 RESID 36 (A): CA 55.920 55.920 55.702 0.218 RESID 36 (A): CB 17.803 17.803 18.592 -0.789 RESID 36 (A): H 8.836 8.836 8.841 -0.005 RESID 37 (R): N 116.793 116.793 117.684 -0.891 RESID 37 (R): HA 3.986 3.986 4.103 -0.117 RESID 37 (R): C 179.272 179.272 178.670 0.602 RESID 37 (R): CA 59.232 59.232 58.620 0.612 RESID 37 (R): CB 29.905 29.905 29.113 0.793 RESID 37 (R): H 8.060 8.060 8.624 -0.564 RESID 38 (D): N 120.030 120.030 120.284 -0.254 RESID 38 (D): HA 4.248 4.248 4.415 -0.167 RESID 38 (D): C 178.885 178.885 178.091 0.794 RESID 38 (D): CA 57.187 57.187 57.383 -0.196 RESID 38 (D): CB 40.933 40.933 40.865 0.068 RESID 38 (D): H 7.782 7.782 7.492 0.290 RESID 39 (Q): N 118.223 118.223 118.922 -0.699 RESID 39 (Q): HA 3.665 3.665 3.956 -0.291 RESID 39 (Q): C 178.041 178.041 178.243 -0.202 RESID 39 (Q): CA 60.601 60.601 58.933 1.668 RESID 39 (Q): CB 27.797 27.797 28.797 -1.000 RESID 39 (Q): H 8.476 8.476 8.074 0.402 RESID 40 (D): N 117.908 117.908 120.077 -2.169 RESID 40 (D): HA 4.253 4.253 4.288 -0.035 RESID 40 (D): C 178.639 178.639 178.199 0.440 RESID 40 (D): CA 56.400 56.400 57.676 -1.276 RESID 40 (D): CB 38.028 38.028 40.883 -2.855 RESID 40 (D): H 8.386 8.386 8.483 -0.097 RESID 41 (R): N 120.990 120.990 119.914 1.076 RESID 41 (R): HA 4.042 4.042 4.002 0.040 RESID 41 (R): C 179.795 179.795 178.495 1.300 RESID 41 (R): CA 59.445 59.445 59.111 0.334 RESID 41 (R): CB 30.258 30.258 29.795 0.463 RESID 41 (R): H 8.130 8.130 7.795 0.335 RESID 42 (L): N 121.219 121.219 119.610 1.609 RESID 42 (L): HA 3.935 3.935 4.036 -0.101 RESID 42 (L): C 178.850 178.850 178.942 -0.092 RESID 42 (L): CA 58.267 58.267 58.064 0.203 RESID 42 (L): CB 42.033 42.033 41.470 0.563 RESID 42 (L): H 8.179 8.179 7.902 0.277 RESID 43 (R): N 119.310 119.310 119.574 -0.264 RESID 43 (R): HA 3.724 3.724 3.891 -0.167 RESID 43 (R): C 179.099 179.099 178.460 0.639 RESID 43 (R): CA 60.814 60.814 58.570 2.244 RESID 43 (R): CB 30.179 30.179 29.541 0.638 RESID 43 (R): H 8.296 8.296 8.486 -0.190 RESID 44 (A): N 121.305 121.305 120.732 0.573 RESID 44 (A): HA 4.103 4.103 4.184 -0.081 RESID 44 (A): C 180.924 180.924 179.603 1.321 RESID 44 (A): CA 55.225 55.225 55.191 0.034 RESID 44 (A): CB 18.096 18.096 18.320 -0.224 RESID 44 (A): H 7.774 7.774 8.350 -0.576 RESID 45 (T): N 115.017 115.017 116.623 -1.606 RESID 45 (T): HA 3.879 3.879 3.862 0.017 RESID 45 (T): CA 66.327 66.327 66.754 -0.427 RESID 45 (T): CB 68.809 68.809 68.549 0.260 RESID 45 (T): H 8.167 8.167 8.175 -0.009 RESID 46 (C): N 123.609 123.609 119.148 4.461 RESID 46 (C): HA 4.019 4.019 4.359 -0.340 RESID 46 (C): C 178.077 178.077 175.876 2.201 RESID 46 (C): CA 62.945 62.945 63.121 -0.176 RESID 46 (C): CB 26.139 26.139 27.808 -1.669 RESID 46 (C): H 8.084 8.084 8.408 -0.324 RESID 47 (T): N 115.520 115.520 113.769 1.751 RESID 47 (T): HA 3.915 3.915 4.251 -0.336 RESID 47 (T): CA 66.063 66.063 64.433 1.631 RESID 47 (T): CB 69.245 69.245 68.814 0.431 RESID 47 (T): H 7.735 7.735 7.491 0.244 RESID 48 (L): N 120.099 120.099 121.650 -1.551 RESID 48 (L): HA 4.226 4.226 4.292 -0.066 RESID 48 (L): CA 57.563 57.563 57.121 0.442 RESID 48 (L): CB 43.625 43.625 42.685 0.940 RESID 48 (L): H 7.464 7.464 8.174 -0.710 RESID 49 (S): N 111.979 111.979 111.996 -0.017 RESID 49 (S): HA 4.661 4.661 4.629 0.032 RESID 49 (S): C 175.581 175.581 174.489 1.092 RESID 49 (S): CA 59.590 59.590 58.864 0.726 RESID 49 (S): CB 65.335 65.335 65.709 -0.374 RESID 49 (S): H 8.781 8.781 8.325 0.456 RESID 50 (G): N 110.194 110.194 108.269 1.925 RESID 50 (G): C 175.123 175.123 172.508 2.615 RESID 50 (G): CA 44.902 44.902 45.403 -0.501 RESID 50 (G): H 7.955 7.955 7.572 0.383 RESID 51 (N): N 121.050 121.050 119.448 1.602 RESID 51 (N): HA 4.250 4.250 4.683 -0.433 RESID 51 (N): C 176.403 176.403 176.937 -0.534 RESID 51 (N): CA 59.303 59.303 55.109 4.194 RESID 51 (N): CB 41.599 41.599 38.723 2.876 RESID 51 (N): H 8.898 8.898 8.799 0.099 RESID 52 (R): N 119.825 119.825 121.073 -1.248 RESID 52 (R): HA 4.038 4.038 4.102 -0.064 RESID 52 (R): C 178.850 178.850 177.403 1.447 RESID 52 (R): CA 61.064 61.064 60.238 0.826 RESID 52 (R): CB 30.023 30.023 29.742 0.281 RESID 52 (R): H 8.696 8.696 8.716 -0.020 RESID 53 (D): N 116.032 116.032 117.913 -1.881 RESID 53 (D): HA 4.546 4.546 4.618 -0.072 RESID 53 (D): C 178.996 178.996 178.900 0.096 RESID 53 (D): CA 56.079 56.079 57.851 -1.772 RESID 53 (D): CB 38.371 38.371 39.939 -1.568 RESID 53 (D): H 9.036 9.036 8.727 0.309 RESID 54 (T): N 115.848 115.848 118.448 -2.600 RESID 54 (T): HA 3.746 3.746 4.297 -0.551 RESID 54 (T): CA 67.885 67.885 66.668 1.217 RESID 54 (T): CB 66.953 66.953 68.960 -2.007 RESID 54 (T): H 7.782 7.782 7.572 0.210 RESID 55 (L): N 125.987 125.987 123.530 2.457 RESID 55 (L): HA 3.554 3.554 4.071 -0.517 RESID 55 (L): C 177.901 177.901 178.550 -0.649 RESID 55 (L): CA 58.453 58.453 59.197 -0.744 RESID 55 (L): CB 41.863 41.863 41.957 -0.094 RESID 55 (L): H 8.740 8.740 8.662 0.078 RESID 56 (W): N 116.672 116.672 120.303 -3.631 RESID 56 (W): HA 4.080 4.080 4.282 -0.202 RESID 56 (W): C 179.588 179.588 178.378 1.210 RESID 56 (W): CA 61.481 61.481 61.135 0.346 RESID 56 (W): CB 29.192 29.192 29.539 -0.347 RESID 56 (W): H 7.642 7.642 8.326 -0.684 RESID 57 (H): N 115.754 115.754 117.469 -1.715 RESID 57 (H): HA 4.276 4.276 4.070 0.206 RESID 57 (H): C 177.514 177.514 177.696 -0.182 RESID 57 (H): CA 58.952 58.952 60.667 -1.715 RESID 57 (H): CB 28.002 28.002 29.689 -1.687 RESID 57 (H): H 7.407 7.407 7.800 -0.393 RESID 58 (L): N 123.934 123.934 122.402 1.532 RESID 58 (L): HA 3.787 3.787 3.860 -0.073 RESID 58 (L): C 178.115 178.115 177.774 0.341 RESID 58 (L): CA 58.909 58.909 58.524 0.385 RESID 58 (L): CB 40.815 40.815 41.544 -0.729 RESID 58 (L): H 8.996 8.996 8.614 0.382 RESID 59 (F): N 117.721 117.721 116.797 0.924 RESID 59 (F): HA 3.935 3.935 3.643 0.292 RESID 59 (F): C 176.987 176.987 177.813 -0.826 RESID 59 (F): CA 60.113 60.113 62.444 -2.331 RESID 59 (F): CB 36.960 36.960 37.880 -0.920 RESID 59 (F): H 8.201 8.201 8.189 0.012 RESID 60 (N): N 115.695 115.695 116.035 -0.340 RESID 60 (N): HA 3.919 3.919 4.145 -0.226 RESID 60 (N): C 176.670 176.670 176.512 0.158 RESID 60 (N): CA 56.756 56.756 55.385 1.371 RESID 60 (N): CB 39.318 39.318 38.258 1.060 RESID 60 (N): H 7.666 7.666 8.154 -0.488 RESID 61 (T): N 115.110 115.110 115.342 -0.232 RESID 61 (T): HA 3.733 3.733 4.097 -0.364 RESID 61 (T): CA 66.319 66.319 65.653 0.666 RESID 61 (T): CB 69.174 69.174 69.085 0.089 RESID 61 (T): H 7.782 7.782 7.419 0.363 RESID 62 (L): N 121.559 121.559 122.966 -1.407 RESID 62 (L): HA 3.489 3.489 3.811 -0.322 RESID 62 (L): C 176.600 176.600 178.180 -1.580 RESID 62 (L): CA 57.965 57.965 58.565 -0.600 RESID 62 (L): CB 42.335 42.335 40.679 1.656 RESID 62 (L): H 8.362 8.362 8.470 -0.108 RESID 63 (Q): N 109.150 109.150 115.705 -6.555 RESID 63 (Q): HA 2.077 2.077 3.717 -1.640 RESID 63 (Q): C 175.194 175.194 176.773 -1.579 RESID 63 (Q): CA 56.266 56.266 57.544 -1.278 RESID 63 (Q): CB 25.694 25.694 27.862 -2.168 RESID 63 (Q): H 6.458 6.458 7.371 -0.913 RESID 64 (R): N 116.029 116.029 117.792 -1.763 RESID 64 (R): HA 4.098 4.098 4.324 -0.226 RESID 64 (R): C 176.459 176.459 176.033 0.426 RESID 64 (R): CA 56.143 56.143 55.801 0.342 RESID 64 (R): CB 30.584 30.584 30.698 -0.114 RESID 64 (R): H 6.596 6.596 7.576 -0.980 RESID 65 (R): N 120.422 120.422 119.526 0.896 RESID 65 (R): HA 4.834 4.834 4.892 -0.058 RESID 65 (R): C 173.436 173.436 174.020 -0.584 RESID 65 (R): CA 51.545 51.545 51.355 0.189 RESID 65 (R): CB 28.996 28.996 29.852 -0.857 RESID 65 (R): H 7.932 7.932 7.910 0.022 RESID 66 (P): HA 4.574 4.574 4.440 0.134 RESID 66 (P): CB 32.059 32.059 31.503 0.556 RESID 67 (G): N 111.953 111.953 114.138 -2.185 RESID 67 (G): C 177.057 177.057 176.024 1.033 RESID 67 (G): CA 46.307 46.307 45.034 1.273 RESID 67 (G): H 9.198 9.198 8.492 0.706 RESID 68 (W): N 117.467 117.467 119.187 -1.720 RESID 68 (W): HA 4.342 4.342 4.496 -0.154 RESID 68 (W): C 177.690 177.690 176.193 1.497 RESID 68 (W): CA 60.116 60.116 60.077 0.039 RESID 68 (W): CB 29.190 29.190 28.204 0.986 RESID 68 (W): H 7.647 7.647 7.688 -0.041 RESID 69 (V): N 121.482 121.482 121.256 0.226 RESID 69 (V): HA 2.637 2.637 3.063 -0.426 RESID 69 (V): C 177.993 177.993 178.148 -0.155 RESID 69 (V): CA 67.466 67.466 65.581 1.885 RESID 69 (V): CB 30.026 30.026 29.915 0.111 RESID 69 (V): H 6.666 6.666 6.970 -0.304 RESID 70 (E): N 116.350 116.350 118.842 -2.492 RESID 70 (E): HA 3.825 3.825 3.858 -0.033 RESID 70 (E): C 180.362 180.362 179.240 1.122 RESID 70 (E): CA 59.221 59.221 59.178 0.043 RESID 70 (E): CB 27.305 27.305 29.009 -1.704 RESID 70 (E): H 7.410 7.410 7.586 -0.176 RESID 71 (Y): N 116.750 116.750 118.467 -1.717 RESID 71 (Y): HA 4.450 4.450 4.390 0.060 RESID 71 (Y): C 178.411 178.411 178.094 0.317 RESID 71 (Y): CA 61.602 61.602 60.144 1.458 RESID 71 (Y): CB 38.355 38.355 38.323 0.032 RESID 71 (Y): H 7.159 7.159 7.324 -0.165 RESID 72 (F): N 121.610 121.610 121.361 0.249 RESID 72 (F): HA 4.502 4.502 4.264 0.238 RESID 72 (F): CA 60.820 60.820 61.341 -0.521 RESID 72 (F): CB 40.049 40.049 39.457 0.592 RESID 72 (F): H 9.007 9.007 8.315 0.692 RESID 73 (I): N 119.200 119.200 118.917 0.283 RESID 73 (I): HA 3.180 3.180 3.444 -0.264 RESID 73 (I): C 177.620 177.620 177.608 0.012 RESID 73 (I): CA 67.197 67.197 65.570 1.627 RESID 73 (I): CB 39.023 39.023 37.478 1.544 RESID 73 (I): H 8.644 8.644 8.658 -0.014 RESID 74 (A): N 119.624 119.624 120.394 -0.770 RESID 74 (A): HA 3.954 3.954 4.056 -0.102 RESID 74 (A): C 181.030 181.030 179.031 1.999 RESID 74 (A): CA 55.411 55.411 54.837 0.574 RESID 74 (A): CB 18.136 18.136 18.024 0.112 RESID 74 (A): H 7.476 7.476 7.758 -0.282 RESID 75 (A): N 123.625 123.625 122.295 1.330 RESID 75 (A): HA 3.838 3.838 3.786 0.052 RESID 75 (A): C 179.272 179.272 179.437 -0.165 RESID 75 (A): CA 55.102 55.102 54.472 0.630 RESID 75 (A): CB 19.593 19.593 18.391 1.202 RESID 75 (A): H 8.524 8.524 7.358 1.166 RESID 76 (L): N 118.114 118.114 119.770 -1.656 RESID 76 (L): HA 3.672 3.672 3.990 -0.318 RESID 76 (L): C 180.001 180.001 179.305 0.696 RESID 76 (L): CA 58.256 58.256 57.212 1.044 RESID 76 (L): CB 41.619 41.619 40.317 1.302 RESID 76 (L): H 8.153 8.153 7.593 0.560 RESID 77 (R): N 117.830 117.830 117.934 -0.104 RESID 77 (R): HA 3.447 3.447 4.030 -0.583 RESID 77 (R): C 180.889 180.889 178.646 2.243 RESID 77 (R): CA 61.066 61.066 58.781 2.285 RESID 77 (R): CB 29.197 29.197 29.955 -0.758 RESID 77 (R): H 7.945 7.945 7.968 -0.023 RESID 78 (G): N 110.202 110.202 106.547 3.655 RESID 78 (G): C 174.807 174.807 175.196 -0.389 RESID 78 (G): CA 46.560 46.560 45.824 0.736 RESID 78 (G): H 8.269 8.269 7.535 0.734 RESID 79 (C): N 115.567 115.567 118.921 -3.354 RESID 79 (C): HA 4.389 4.389 4.245 0.144 RESID 79 (C): C 173.025 173.025 175.240 -2.215 RESID 79 (C): CA 59.957 59.957 59.361 0.596 RESID 79 (C): CB 27.805 27.805 29.006 -1.201 RESID 79 (C): H 7.132 7.132 7.670 -0.538 RESID 80 (E): N 111.759 111.759 116.869 -5.110 RESID 80 (E): HA 3.733 3.733 4.336 -0.603 RESID 80 (E): C 175.827 175.827 174.983 0.844 RESID 80 (E): CA 57.467 57.467 56.203 1.264 RESID 80 (E): CB 24.717 24.717 29.949 -5.232 RESID 80 (E): H 7.772 7.772 7.975 -0.203 RESID 81 (L): N 124.692 124.692 123.232 1.460 RESID 81 (L): HA 4.691 4.691 4.737 -0.046 RESID 81 (L): CA 52.955 52.955 53.870 -0.915 RESID 81 (L): CB 39.391 39.391 42.671 -3.280 RESID 81 (L): H 8.167 8.167 8.587 -0.420 RESID 82 (V): N 118.320 118.320 122.558 -4.238 RESID 82 (V): HA 3.177 3.177 3.749 -0.572 RESID 82 (V): CA 66.710 66.710 65.480 1.230 RESID 82 (V): CB 31.948 31.948 32.152 -0.204 RESID 82 (V): H 7.141 7.141 8.328 -1.187 RESID 83 (D): N 118.733 118.733 121.139 -2.406 RESID 83 (D): HA 4.332 4.332 4.437 -0.105 RESID 83 (D): C 178.674 178.674 178.698 -0.024 RESID 83 (D): CA 56.443 56.443 57.877 -1.434 RESID 83 (D): CB 36.829 36.829 40.434 -3.605 RESID 83 (D): H 8.385 8.385 8.589 -0.204 RESID 84 (L): N 121.026 121.026 119.483 1.543 RESID 84 (L): HA 3.979 3.979 4.340 -0.361 RESID 84 (L): C 178.796 178.796 179.213 -0.417 RESID 84 (L): CA 57.522 57.522 57.163 0.359 RESID 84 (L): CB 42.495 42.495 41.712 0.783 RESID 84 (L): H 7.770 7.770 8.050 -0.280 RESID 85 (A): N 121.525 121.525 121.840 -0.315 RESID 85 (A): HA 3.661 3.661 3.930 -0.269 RESID 85 (A): C 179.322 179.322 179.074 0.248 RESID 85 (A): CA 55.841 55.841 55.081 0.760 RESID 85 (A): CB 18.927 18.927 18.285 0.642 RESID 85 (A): H 8.126 8.126 7.490 0.636 RESID 86 (D): N 115.349 115.349 118.467 -3.118 RESID 86 (D): HA 4.273 4.273 4.386 -0.113 RESID 86 (D): C 178.463 178.463 178.213 0.250 RESID 86 (D): CA 55.711 55.711 57.250 -1.539 RESID 86 (D): CB 37.162 37.162 41.175 -4.013 RESID 86 (D): H 8.410 8.410 8.151 0.259 RESID 87 (E): N 122.529 122.529 119.058 3.471 RESID 87 (E): HA 4.036 4.036 4.162 -0.126 RESID 87 (E): C 178.508 178.508 178.795 -0.287 RESID 87 (E): CA 59.354 59.354 58.989 0.365 RESID 87 (E): CB 28.273 28.273 29.559 -1.286 RESID 87 (E): H 8.012 8.012 8.142 -0.130 RESID 88 (V): N 119.148 119.148 120.418 -1.270 RESID 88 (V): HA 3.330 3.330 3.734 -0.404 RESID 88 (V): C 177.240 177.240 177.711 -0.471 RESID 88 (V): CA 67.249 67.249 65.853 1.396 RESID 88 (V): CB 31.529 31.529 31.890 -0.361 RESID 88 (V): H 8.291 8.291 7.531 0.760 RESID 89 (A): N 120.709 120.709 122.627 -1.918 RESID 89 (A): HA 3.915 3.915 4.035 -0.120 RESID 89 (A): C 180.186 180.186 179.683 0.503 RESID 89 (A): CA 56.059 56.059 55.430 0.629 RESID 89 (A): CB 18.235 18.235 18.132 0.103 RESID 89 (A): H 8.548 8.548 8.035 0.513 RESID 90 (S): N 113.035 113.035 112.607 0.428 RESID 90 (S): HA 4.047 4.047 4.394 -0.347 RESID 90 (S): C 177.564 177.564 175.684 1.880 RESID 90 (S): CA 61.771 61.771 61.091 0.680 RESID 90 (S): CB 62.907 62.907 62.859 0.048 RESID 90 (S): H 7.969 7.969 8.141 -0.172 RESID 91 (V): N 123.417 123.417 120.200 3.217 RESID 91 (V): HA 3.347 3.347 3.730 -0.383 RESID 91 (V): C 178.428 178.428 177.447 0.981 RESID 91 (V): CA 66.129 66.129 65.734 0.395 RESID 91 (V): CB 31.771 31.771 31.881 -0.110 RESID 91 (V): H 7.713 7.713 7.410 0.303 RESID 92 (Y): N 121.458 121.458 120.567 0.891 RESID 92 (Y): HA 4.191 4.191 4.370 -0.179 RESID 92 (Y): CA 60.994 60.994 60.822 0.172 RESID 92 (Y): CB 38.985 38.985 38.691 0.294 RESID 92 (Y): H 8.395 8.395 7.946 0.449 RESID 93 (Q): N 115.549 115.549 118.335 -2.786 RESID 93 (Q): HA 3.711 3.711 4.342 -0.631 RESID 93 (Q): CA 58.094 58.094 57.992 0.102 RESID 93 (Q): CB 28.298 28.298 28.278 0.020 RESID 93 (Q): H 8.167 8.167 8.196 -0.029 RESID 94 (S): N 115.923 115.923 113.991 1.932 RESID 94 (S): HA 4.096 4.096 4.295 -0.199 RESID 94 (S): CA 60.971 60.971 58.901 2.070 RESID 94 (S): CB 62.635 62.635 63.794 -1.159 RESID 94 (S): H 7.642 7.642 7.706 -0.064 RESID 95 (Y): N 119.565 119.565 121.084 -1.519 RESID 95 (Y): HA 4.759 4.759 4.648 0.111 RESID 95 (Y): C 175.334 175.334 173.546 1.788 RESID 95 (Y): CA 57.698 57.698 57.483 0.214 RESID 95 (Y): CB 39.319 39.319 39.448 -0.129 RESID 95 (Y): H 7.069 7.069 7.302 -0.233 RESID 96 (Q): N 119.872 119.872 122.187 -2.315 RESID 96 (Q): HA 4.365 4.365 4.447 -0.082 RESID 96 (Q): C 173.612 173.612 174.319 -0.707 RESID 96 (Q): CA 54.336 54.336 53.546 0.790 RESID 96 (Q): CB 28.494 28.494 29.903 -1.409 RESID 96 (Q): H 7.409 7.409 8.217 -0.808 RESID 97 (P): HA 4.318 4.318 4.181 0.137 RESID 97 (P): CA 63.014 63.014 63.462 -0.448 RESID 97 (P): CB 32.098 32.098 32.002 0.096 RESID 98 (R): N 121.759 121.759 119.312 2.447 RESID 98 (R): HA 4.342 4.342 4.608 -0.266 RESID 98 (R): C 176.848 176.848 175.530 1.318 RESID 98 (R): CA 56.221 56.221 55.638 0.583 RESID 98 (R): CB 31.087 31.087 30.093 0.994 RESID 98 (R): H 8.423 8.423 7.867 0.556 RESID 99 (T): N 115.292 115.292 114.268 1.024 RESID 99 (T): HA 4.323 4.323 4.400 -0.077 RESID 99 (T): C 174.350 174.350 174.312 0.038 RESID 99 (T): CA 61.906 61.906 62.074 -0.168 RESID 99 (T): CB 70.180 70.180 69.963 0.217 RESID 99 (T): H 8.179 8.179 8.595 -0.416 N HA C CA CB H RESID 1 (M): 2.545 0.235 1.016 0.473 -0.199 0.337 RESID 2 (P): ----- -0.496 ----- ----- 0.145 ----- RESID 3 (F): -5.655 -0.224 ----- 1.396 -1.324 -1.467 RESID 4 (A): 0.211 -0.401 2.820 0.529 0.958 -0.657 RESID 5 (E): -0.485 -0.228 -0.220 0.773 -0.189 -0.244 RESID 6 (D): 1.124 ----- 0.770 -0.407 -1.576 -0.166 RESID 7 (K): -1.017 -0.238 0.707 -0.319 0.211 0.616 RESID 8 (T): 2.777 -0.158 ----- 1.399 -1.368 -0.538 RESID 9 (Y): -0.039 0.006 0.303 -0.299 -0.729 0.229 RESID 10 (K): 0.376 -0.239 -0.167 1.480 0.356 -0.363 RESID 11 (Y): -0.897 -0.190 0.251 0.724 -0.454 0.174 RESID 12 (I): 3.890 -0.702 -0.382 2.332 1.027 -0.244 RESID 13 (C): -3.444 -0.054 2.124 3.511 0.372 -0.475 RESID 14 (R): 1.203 -0.165 -0.121 -0.178 -0.146 0.464 RESID 15 (N): 0.311 0.161 ----- -0.283 0.568 -0.033 RESID 16 (F): 0.054 0.051 1.521 2.125 1.516 -0.644 RESID 17 (S): -0.944 0.044 1.323 1.811 -0.418 0.258 RESID 18 (N): -1.471 -0.255 -0.126 -0.377 -1.256 -0.134 RESID 19 (F): -0.644 -0.340 -0.296 0.961 0.951 0.660 RESID 20 (C): -4.358 -0.102 -0.490 3.085 -0.155 -0.672 RESID 21 (N): -3.088 -0.074 1.857 0.313 -0.892 0.504 RESID 22 (V): 2.360 -0.683 0.101 3.156 -3.544 -0.399 RESID 23 (D): 5.927 ----- ----- -1.954 -3.237 0.090 RESID 24 (V): 9.936 -1.121 -0.416 3.248 -2.292 1.002 RESID 25 (V): -4.266 -0.494 0.436 1.300 -0.083 -0.035 RESID 26 (E): -1.908 -0.212 -0.396 -0.521 -0.818 -1.869 RESID 27 (I): -4.608 0.359 ----- -0.557 1.184 0.488 RESID 28 (L): 0.622 -0.164 -0.919 -0.746 0.730 -0.824 RESID 29 (P): ----- -0.042 ----- ----- -0.009 ----- RESID 30 (Y): -1.907 0.039 -0.913 -2.331 -0.392 0.015 RESID 31 (L): -1.182 0.166 -1.561 -0.517 0.857 0.166 RESID 32 (P): ----- -0.260 ----- ----- -1.219 ----- RESID 33 (C): -2.023 0.345 0.533 -4.156 2.092 -2.010 RESID 34 (L): 1.018 0.250 0.059 -1.095 0.195 0.205 RESID 35 (T): -1.680 0.019 -0.268 -0.529 1.380 0.558 RESID 36 (A): -3.739 -0.082 0.676 0.218 -0.789 -0.005 RESID 37 (R): -0.891 -0.117 0.602 0.612 0.793 -0.564 RESID 38 (D): -0.254 -0.167 0.794 -0.196 0.068 0.290 RESID 39 (Q): -0.699 -0.291 -0.202 1.668 -1.000 0.402 RESID 40 (D): -2.169 -0.035 0.440 -1.276 -2.855 -0.097 RESID 41 (R): 1.076 0.040 1.300 0.334 0.463 0.335 RESID 42 (L): 1.609 -0.101 -0.092 0.203 0.563 0.277 RESID 43 (R): -0.264 -0.167 0.639 2.244 0.638 -0.190 RESID 44 (A): 0.573 -0.081 1.321 0.034 -0.224 -0.576 RESID 45 (T): -1.606 0.017 ----- -0.427 0.260 -0.009 RESID 46 (C): 4.461 -0.340 2.201 -0.176 -1.669 -0.324 RESID 47 (T): 1.751 -0.336 ----- 1.631 0.431 0.244 RESID 48 (L): -1.551 -0.066 ----- 0.442 0.940 -0.710 RESID 49 (S): -0.017 0.032 1.092 0.726 -0.374 0.456 RESID 50 (G): 1.925 ----- 2.615 -0.501 ----- 0.383 RESID 51 (N): 1.602 -0.433 -0.534 4.194 2.876 0.099 RESID 52 (R): -1.248 -0.064 1.447 0.826 0.281 -0.020 RESID 53 (D): -1.881 -0.072 0.096 -1.772 -1.568 0.309 RESID 54 (T): -2.600 -0.551 ----- 1.217 -2.007 0.210 RESID 55 (L): 2.457 -0.517 -0.649 -0.744 -0.094 0.078 RESID 56 (W): -3.631 -0.202 1.210 0.346 -0.347 -0.684 RESID 57 (H): -1.715 0.206 -0.182 -1.715 -1.687 -0.393 RESID 58 (L): 1.532 -0.073 0.341 0.385 -0.729 0.382 RESID 59 (F): 0.924 0.292 -0.826 -2.331 -0.920 0.012 RESID 60 (N): -0.340 -0.226 0.158 1.371 1.060 -0.488 RESID 61 (T): -0.232 -0.364 ----- 0.666 0.089 0.363 RESID 62 (L): -1.407 -0.322 -1.580 -0.600 1.656 -0.108 RESID 63 (Q): -6.555 -1.640 -1.579 -1.278 -2.168 -0.913 RESID 64 (R): -1.763 -0.226 0.426 0.342 -0.114 -0.980 RESID 65 (R): 0.896 -0.058 -0.584 0.189 -0.857 0.022 RESID 66 (P): ----- 0.134 ----- ----- 0.556 ----- RESID 67 (G): -2.185 ----- 1.033 1.273 ----- 0.706 RESID 68 (W): -1.720 -0.154 1.497 0.039 0.986 -0.041 RESID 69 (V): 0.226 -0.426 -0.155 1.885 0.111 -0.304 RESID 70 (E): -2.492 -0.033 1.122 0.043 -1.704 -0.176 RESID 71 (Y): -1.717 0.060 0.317 1.458 0.032 -0.165 RESID 72 (F): 0.249 0.238 ----- -0.521 0.592 0.692 RESID 73 (I): 0.283 -0.264 0.012 1.627 1.544 -0.014 RESID 74 (A): -0.770 -0.102 1.999 0.574 0.112 -0.282 RESID 75 (A): 1.330 0.052 -0.165 0.630 1.202 1.166 RESID 76 (L): -1.656 -0.318 0.696 1.044 1.302 0.560 RESID 77 (R): -0.104 -0.583 2.243 2.285 -0.758 -0.023 RESID 78 (G): 3.655 ----- -0.389 0.736 ----- 0.734 RESID 79 (C): -3.354 0.144 -2.215 0.596 -1.201 -0.538 RESID 80 (E): -5.110 -0.603 0.844 1.264 -5.232 -0.203 RESID 81 (L): 1.460 -0.046 ----- -0.915 -3.280 -0.420 RESID 82 (V): -4.238 -0.572 ----- 1.230 -0.204 -1.187 RESID 83 (D): -2.406 -0.105 -0.024 -1.434 -3.605 -0.204 RESID 84 (L): 1.543 -0.361 -0.417 0.359 0.783 -0.280 RESID 85 (A): -0.315 -0.269 0.248 0.760 0.642 0.636 RESID 86 (D): -3.118 -0.113 0.250 -1.539 -4.013 0.259 RESID 87 (E): 3.471 -0.126 -0.287 0.365 -1.286 -0.130 RESID 88 (V): -1.270 -0.404 -0.471 1.396 -0.361 0.760 RESID 89 (A): -1.918 -0.120 0.503 0.629 0.103 0.513 RESID 90 (S): 0.428 -0.347 1.880 0.680 0.048 -0.172 RESID 91 (V): 3.217 -0.383 0.981 0.395 -0.110 0.303 RESID 92 (Y): 0.891 -0.179 ----- 0.172 0.294 0.449 RESID 93 (Q): -2.786 -0.631 ----- 0.102 0.020 -0.029 RESID 94 (S): 1.932 -0.199 ----- 2.070 -1.159 -0.064 RESID 95 (Y): -1.519 0.111 1.788 0.214 -0.129 -0.233 RESID 96 (Q): -2.315 -0.082 -0.707 0.790 -1.409 -0.808 RESID 97 (P): ----- 0.137 ----- -0.448 0.096 ----- RESID 98 (R): 2.447 -0.266 1.318 0.583 0.994 0.556 RESID 99 (T): 1.024 -0.077 0.038 -0.168 0.217 -0.416 DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 95 Average Difference: 0.387 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 101 Average Difference: 0.163 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 79 Average Difference: -0.380 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 96 Average Difference: -0.412 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 97 Average Difference: 0.311 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 95 Average Difference: 0.056 +/- 0.557 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 116.392 -0.699 RESID 0 (S): HA 4.531 4.531 4.670 -0.139 RESID 0 (S): C 174.557 174.557 173.679 0.878 RESID 0 (S): CA 58.478 58.478 58.414 0.064 RESID 0 (S): CB 64.380 64.380 62.466 1.914 RESID 0 (S): H 8.631 8.631 8.543 0.088 RESID 1 (M): N 123.111 123.111 115.724 7.387 RESID 1 (M): HA 4.728 4.728 4.852 -0.124 RESID 1 (M): C 174.846 174.846 173.029 1.817 RESID 1 (M): CA 55.655 55.655 54.165 1.490 RESID 1 (M): CB 32.035 32.035 33.319 -1.284 RESID 1 (M): H 8.641 8.641 7.496 1.145 RESID 2 (P): HA 4.477 4.477 4.992 -0.515 RESID 2 (P): CB 32.000 32.000 31.635 0.365 RESID 3 (F): N 121.126 121.126 125.201 -4.075 RESID 3 (F): HA 4.366 4.366 4.630 -0.264 RESID 3 (F): CA 60.862 60.862 59.528 1.334 RESID 3 (F): CB 39.368 39.368 41.104 -1.736 RESID 3 (F): H 8.177 8.177 9.342 -1.165 RESID 4 (A): N 121.170 121.170 121.367 -0.197 RESID 4 (A): HA 3.835 3.835 4.117 -0.282 RESID 4 (A): C 181.522 181.522 178.444 3.078 RESID 4 (A): CA 55.454 55.454 54.164 1.290 RESID 4 (A): CB 19.436 19.436 18.931 0.505 RESID 4 (A): H 8.444 8.444 8.645 -0.201 RESID 5 (E): N 118.932 118.932 118.293 0.639 RESID 5 (E): HA 3.855 3.855 3.970 -0.115 RESID 5 (E): C 177.971 177.971 178.110 -0.139 RESID 5 (E): CA 60.631 60.631 59.805 0.826 RESID 5 (E): CB 28.761 28.761 28.784 -0.023 RESID 5 (E): H 8.454 8.454 8.768 -0.314 RESID 6 (D): N 120.471 120.471 118.419 2.052 RESID 6 (D): C 178.885 178.885 177.883 1.002 RESID 6 (D): CA 57.072 57.072 57.489 -0.416 RESID 6 (D): CB 39.132 39.132 40.722 -1.591 RESID 6 (D): H 8.316 8.316 8.662 -0.346 RESID 7 (K): N 118.335 118.335 117.826 0.509 RESID 7 (K): HA 3.690 3.690 4.068 -0.378 RESID 7 (K): C 180.080 180.080 179.033 1.047 RESID 7 (K): CA 58.720 58.720 58.050 0.670 RESID 7 (K): CB 31.794 31.794 31.220 0.574 RESID 7 (K): H 8.249 8.249 7.417 0.832 RESID 8 (T): N 119.222 119.222 117.860 1.362 RESID 8 (T): HA 3.975 3.975 4.066 -0.091 RESID 8 (T): CA 68.453 68.453 67.137 1.316 RESID 8 (T): CB 67.387 67.387 68.579 -1.192 RESID 8 (T): H 7.897 7.897 7.482 0.415 RESID 9 (Y): N 123.054 123.054 122.898 0.156 RESID 9 (Y): HA 4.253 4.253 4.026 0.227 RESID 9 (Y): C 177.441 177.441 177.449 -0.008 RESID 9 (Y): CA 61.898 61.898 62.092 -0.194 RESID 9 (Y): CB 37.849 37.849 38.504 -0.655 RESID 9 (Y): H 8.605 8.605 8.285 0.320 RESID 10 (K): N 118.366 118.366 117.987 0.379 RESID 10 (K): HA 3.594 3.594 3.769 -0.175 RESID 10 (K): C 178.885 178.885 179.094 -0.209 RESID 10 (K): CA 60.044 60.044 58.428 1.616 RESID 10 (K): CB 32.045 32.045 31.493 0.552 RESID 10 (K): H 8.066 8.066 8.254 -0.188 RESID 11 (Y): N 120.539 120.539 120.994 -0.455 RESID 11 (Y): HA 3.990 3.990 4.172 -0.182 RESID 11 (Y): C 178.233 178.233 177.874 0.359 RESID 11 (Y): CA 62.528 62.528 61.674 0.854 RESID 11 (Y): CB 38.363 38.363 38.886 -0.523 RESID 11 (Y): H 7.875 7.875 7.668 0.207 RESID 12 (I): N 121.893 121.893 118.552 3.341 RESID 12 (I): HA 3.096 3.096 3.741 -0.645 RESID 12 (I): C 177.015 177.015 177.407 -0.392 RESID 12 (I): CA 65.763 65.763 63.244 2.519 RESID 12 (I): CB 37.552 37.552 36.319 1.233 RESID 12 (I): H 8.154 8.154 8.345 -0.191 RESID 13 (C): N 113.894 113.894 116.080 -2.186 RESID 13 (C): HA 3.887 3.887 3.977 -0.090 RESID 13 (C): C 178.288 178.288 176.664 1.624 RESID 13 (C): CA 64.337 64.337 61.782 2.555 RESID 13 (C): CB 27.005 27.005 26.734 0.271 RESID 13 (C): H 7.551 7.551 7.618 -0.067 RESID 14 (R): N 119.228 119.228 120.016 -0.788 RESID 14 (R): HA 4.070 4.070 4.098 -0.028 RESID 14 (R): C 177.127 177.127 177.107 0.020 RESID 14 (R): CA 58.494 58.494 59.183 -0.689 RESID 14 (R): CB 30.422 30.422 30.312 0.110 RESID 14 (R): H 7.991 7.991 7.644 0.347 RESID 15 (N): N 117.367 117.367 116.820 0.547 RESID 15 (N): HA 4.969 4.969 4.829 0.140 RESID 15 (N): CA 52.763 52.763 52.652 0.111 RESID 15 (N): CB 38.585 38.585 37.858 0.726 RESID 15 (N): H 7.643 7.643 7.759 -0.116 RESID 16 (F): N 122.356 122.356 122.501 -0.145 RESID 16 (F): HA 4.216 4.216 4.236 -0.020 RESID 16 (F): C 178.084 178.084 177.279 0.805 RESID 16 (F): CA 63.177 63.177 61.514 1.663 RESID 16 (F): CB 40.589 40.589 39.191 1.398 RESID 16 (F): H 6.992 6.992 7.652 -0.660 RESID 17 (S): N 112.937 112.937 114.840 -1.903 RESID 17 (S): HA 4.199 4.199 4.231 -0.032 RESID 17 (S): C 176.726 176.726 176.374 0.352 RESID 17 (S): CA 62.052 62.052 60.488 1.564 RESID 17 (S): CB 62.552 62.552 62.985 -0.433 RESID 17 (S): H 8.840 8.840 8.693 0.147 RESID 18 (N): N 118.809 118.809 121.364 -2.555 RESID 18 (N): HA 4.358 4.358 4.623 -0.265 RESID 18 (N): C 175.967 175.967 176.095 -0.128 RESID 18 (N): CA 54.910 54.910 55.191 -0.281 RESID 18 (N): CB 37.828 37.828 38.789 -0.962 RESID 18 (N): H 8.130 8.130 8.489 -0.359 RESID 19 (F): N 115.750 115.750 116.752 -1.002 RESID 19 (F): HA 4.285 4.285 4.738 -0.453 RESID 19 (F): C 175.370 175.370 175.511 -0.141 RESID 19 (F): CA 58.862 58.862 57.421 1.441 RESID 19 (F): CB 39.878 39.878 39.187 0.691 RESID 19 (F): H 8.062 8.062 7.735 0.327 RESID 20 (C): N 113.958 113.958 117.120 -3.162 RESID 20 (C): HA 3.943 3.943 4.471 -0.528 RESID 20 (C): C 173.823 173.823 174.871 -1.048 RESID 20 (C): CA 61.788 61.788 59.528 2.260 RESID 20 (C): CB 27.383 27.383 27.183 0.200 RESID 20 (C): H 6.850 6.850 7.341 -0.491 RESID 21 (N): N 116.691 116.691 117.792 -1.101 RESID 21 (N): HA 4.744 4.744 4.829 -0.085 RESID 21 (N): C 175.299 175.299 173.828 1.471 RESID 21 (N): CA 53.290 53.290 52.699 0.591 RESID 21 (N): CB 38.313 38.313 39.191 -0.878 RESID 21 (N): H 8.251 8.251 7.955 0.296 RESID 22 (V): N 122.431 122.431 119.530 2.901 RESID 22 (V): HA 3.550 3.550 4.202 -0.652 RESID 22 (V): C 174.034 174.034 173.936 0.098 RESID 22 (V): CA 63.937 63.937 60.259 3.678 RESID 22 (V): CB 31.523 31.523 36.078 -4.555 RESID 22 (V): H 7.573 7.573 7.636 -0.063 RESID 23 (D): N 127.219 127.219 129.135 -1.916 RESID 23 (D): CA 52.186 52.186 53.441 -1.255 RESID 23 (D): CB 38.793 38.793 40.429 -1.636 RESID 23 (D): H 8.687 8.687 8.710 -0.023 RESID 24 (V): N 127.835 127.835 124.855 2.980 RESID 24 (V): HA 3.293 3.293 3.850 -0.557 RESID 24 (V): C 176.867 176.867 177.430 -0.563 RESID 24 (V): CA 67.163 67.163 64.729 2.434 RESID 24 (V): CB 32.015 32.015 31.542 0.473 RESID 24 (V): H 9.409 9.409 8.223 1.186 RESID 25 (V): N 114.324 114.324 114.712 -0.388 RESID 25 (V): HA 3.519 3.519 3.864 -0.345 RESID 25 (V): C 178.006 178.006 177.787 0.219 RESID 25 (V): CA 66.688 66.688 65.237 1.451 RESID 25 (V): CB 31.532 31.532 31.558 -0.026 RESID 25 (V): H 8.038 8.038 7.554 0.484 RESID 26 (E): N 117.009 117.009 120.254 -3.245 RESID 26 (E): HA 4.091 4.091 4.261 -0.170 RESID 26 (E): C 177.303 177.303 178.336 -1.033 RESID 26 (E): CA 57.432 57.432 58.365 -0.933 RESID 26 (E): CB 28.965 28.965 29.774 -0.809 RESID 26 (E): H 7.220 7.220 8.037 -0.817 RESID 27 (I): N 114.080 114.080 119.676 -5.596 RESID 27 (I): HA 4.361 4.361 3.810 0.551 RESID 27 (I): CA 62.732 62.732 65.004 -2.272 RESID 27 (I): CB 39.591 39.591 38.087 1.504 RESID 27 (I): H 7.647 7.647 7.418 0.229 RESID 28 (L): N 121.867 121.867 120.721 1.146 RESID 28 (L): HA 3.937 3.937 4.171 -0.234 RESID 28 (L): C 175.756 175.756 176.726 -0.970 RESID 28 (L): CA 59.967 59.967 60.192 -0.225 RESID 28 (L): CB 39.513 39.513 38.875 0.638 RESID 28 (L): H 7.434 7.434 7.544 -0.110 RESID 29 (P): HA 4.210 4.210 4.266 -0.056 RESID 29 (P): CB 31.310 31.310 31.081 0.229 RESID 30 (Y): N 113.832 113.832 114.790 -0.958 RESID 30 (Y): HA 4.502 4.502 4.538 -0.036 RESID 30 (Y): C 174.386 174.386 175.321 -0.935 RESID 30 (Y): CA 57.694 57.694 60.139 -2.445 RESID 30 (Y): CB 39.099 39.099 39.571 -0.472 RESID 30 (Y): H 7.628 7.628 7.667 -0.039 RESID 31 (L): N 118.331 118.331 118.552 -0.221 RESID 31 (L): HA 4.877 4.877 4.762 0.115 RESID 31 (L): C 173.849 173.849 174.838 -0.989 RESID 31 (L): CA 51.692 51.692 51.958 -0.265 RESID 31 (L): CB 42.802 42.802 42.089 0.713 RESID 31 (L): H 7.619 7.619 7.567 0.052 RESID 32 (P): HA 4.355 4.355 4.491 -0.136 RESID 32 (P): CB 31.410 31.410 31.546 -0.136 RESID 33 (C): N 110.978 110.978 114.196 -3.218 RESID 33 (C): HA 4.341 4.341 4.332 0.009 RESID 33 (C): C 174.139 174.139 174.388 -0.249 RESID 33 (C): CA 56.212 56.212 57.356 -1.144 RESID 33 (C): CB 28.922 28.922 27.255 1.667 RESID 33 (C): H 6.414 6.414 7.520 -1.106 RESID 34 (L): N 123.111 123.111 120.803 2.308 RESID 34 (L): HA 4.606 4.606 4.424 0.182 RESID 34 (L): C 176.646 176.646 176.993 -0.347 RESID 34 (L): CA 53.891 53.891 54.205 -0.314 RESID 34 (L): CB 42.691 42.691 43.212 -0.520 RESID 34 (L): H 7.550 7.550 7.138 0.412 RESID 35 (T): N 113.831 113.831 113.723 0.108 RESID 35 (T): HA 4.205 4.205 4.261 -0.056 RESID 35 (T): C 175.324 175.324 175.856 -0.532 RESID 35 (T): CA 61.200 61.200 61.050 0.150 RESID 35 (T): CB 71.318 71.318 70.178 1.140 RESID 35 (T): H 8.586 8.586 8.064 0.522 RESID 36 (A): N 124.128 124.128 126.725 -2.597 RESID 36 (A): HA 3.924 3.924 4.040 -0.116 RESID 36 (A): C 180.397 180.397 180.145 0.252 RESID 36 (A): CA 55.920 55.920 55.232 0.688 RESID 36 (A): CB 17.803 17.803 18.527 -0.724 RESID 36 (A): H 8.836 8.836 8.732 0.104 RESID 37 (R): N 116.793 116.793 117.882 -1.089 RESID 37 (R): HA 3.986 3.986 4.078 -0.092 RESID 37 (R): C 179.272 179.272 178.065 1.207 RESID 37 (R): CA 59.232 59.232 59.076 0.156 RESID 37 (R): CB 29.905 29.905 29.744 0.161 RESID 37 (R): H 8.060 8.060 8.639 -0.579 RESID 38 (D): N 120.030 120.030 119.356 0.674 RESID 38 (D): HA 4.248 4.248 4.392 -0.144 RESID 38 (D): C 178.885 178.885 178.286 0.599 RESID 38 (D): CA 57.187 57.187 57.453 -0.266 RESID 38 (D): CB 40.933 40.933 40.495 0.438 RESID 38 (D): H 7.782 7.782 8.243 -0.462 RESID 39 (Q): N 118.223 118.223 118.299 -0.076 RESID 39 (Q): HA 3.665 3.665 3.959 -0.294 RESID 39 (Q): C 178.041 178.041 178.322 -0.281 RESID 39 (Q): CA 60.601 60.601 58.948 1.653 RESID 39 (Q): CB 27.797 27.797 28.789 -0.992 RESID 39 (Q): H 8.476 8.476 8.250 0.226 RESID 40 (D): N 117.908 117.908 120.402 -2.494 RESID 40 (D): HA 4.253 4.253 4.354 -0.101 RESID 40 (D): C 178.639 178.639 178.327 0.312 RESID 40 (D): CA 56.400 56.400 57.327 -0.927 RESID 40 (D): CB 38.028 38.028 40.798 -2.770 RESID 40 (D): H 8.386 8.386 7.902 0.484 RESID 41 (R): N 120.990 120.990 119.611 1.379 RESID 41 (R): HA 4.042 4.042 3.909 0.133 RESID 41 (R): C 179.795 179.795 178.857 0.938 RESID 41 (R): CA 59.445 59.445 59.728 -0.283 RESID 41 (R): CB 30.258 30.258 30.187 0.071 RESID 41 (R): H 8.130 8.130 8.268 -0.138 RESID 42 (L): N 121.219 121.219 119.352 1.867 RESID 42 (L): HA 3.935 3.935 4.049 -0.114 RESID 42 (L): C 178.850 178.850 178.604 0.246 RESID 42 (L): CA 58.267 58.267 57.849 0.418 RESID 42 (L): CB 42.033 42.033 41.524 0.509 RESID 42 (L): H 8.179 8.179 7.724 0.455 RESID 43 (R): N 119.310 119.310 120.015 -0.705 RESID 43 (R): HA 3.724 3.724 3.850 -0.126 RESID 43 (R): C 179.099 179.099 178.224 0.875 RESID 43 (R): CA 60.814 60.814 59.896 0.918 RESID 43 (R): CB 30.179 30.179 30.159 0.020 RESID 43 (R): H 8.296 8.296 8.491 -0.195 RESID 44 (A): N 121.305 121.305 120.709 0.596 RESID 44 (A): HA 4.103 4.103 4.149 -0.046 RESID 44 (A): C 180.924 180.924 179.788 1.136 RESID 44 (A): CA 55.225 55.225 55.333 -0.108 RESID 44 (A): CB 18.096 18.096 18.160 -0.064 RESID 44 (A): H 7.774 7.774 8.318 -0.544 RESID 45 (T): N 115.017 115.017 115.872 -0.855 RESID 45 (T): HA 3.879 3.879 4.008 -0.129 RESID 45 (T): CA 66.327 66.327 66.712 -0.385 RESID 45 (T): CB 68.809 68.809 68.433 0.375 RESID 45 (T): H 8.167 8.167 8.134 0.033 RESID 46 (C): N 123.609 123.609 120.433 3.176 RESID 46 (C): HA 4.019 4.019 4.376 -0.357 RESID 46 (C): C 178.077 178.077 176.113 1.964 RESID 46 (C): CA 62.945 62.945 61.779 1.166 RESID 46 (C): CB 26.139 26.139 26.498 -0.360 RESID 46 (C): H 8.084 8.084 8.680 -0.596 RESID 47 (T): N 115.520 115.520 115.405 0.115 RESID 47 (T): HA 3.915 3.915 4.150 -0.235 RESID 47 (T): CA 66.063 66.063 65.668 0.396 RESID 47 (T): CB 69.245 69.245 68.825 0.420 RESID 47 (T): H 7.735 7.735 7.444 0.291 RESID 48 (L): N 120.099 120.099 121.169 -1.070 RESID 48 (L): HA 4.226 4.226 4.285 -0.059 RESID 48 (L): CA 57.563 57.563 57.144 0.419 RESID 48 (L): CB 43.625 43.625 42.434 1.191 RESID 48 (L): H 7.464 7.464 7.896 -0.432 RESID 49 (S): N 111.979 111.979 113.024 -1.045 RESID 49 (S): HA 4.661 4.661 4.407 0.254 RESID 49 (S): C 175.581 175.581 175.780 -0.199 RESID 49 (S): CA 59.590 59.590 60.074 -0.484 RESID 49 (S): CB 65.335 65.335 64.328 1.007 RESID 49 (S): H 8.781 8.781 8.609 0.172 RESID 50 (G): N 110.194 110.194 108.725 1.469 RESID 50 (G): C 175.123 175.123 173.742 1.381 RESID 50 (G): CA 44.902 44.902 45.253 -0.351 RESID 50 (G): H 7.955 7.955 8.556 -0.601 RESID 51 (N): N 121.050 121.050 119.364 1.686 RESID 51 (N): HA 4.250 4.250 4.819 -0.569 RESID 51 (N): C 176.403 176.403 175.543 0.860 RESID 51 (N): CA 59.303 59.303 53.784 5.519 RESID 51 (N): CB 41.599 41.599 38.777 2.822 RESID 51 (N): H 8.898 8.898 8.182 0.716 RESID 52 (R): N 119.825 119.825 122.294 -2.469 RESID 52 (R): HA 4.038 4.038 4.016 0.022 RESID 52 (R): C 178.850 178.850 177.634 1.216 RESID 52 (R): CA 61.064 61.064 60.383 0.681 RESID 52 (R): CB 30.023 30.023 30.192 -0.169 RESID 52 (R): H 8.696 8.696 8.627 0.069 RESID 53 (D): N 116.032 116.032 116.111 -0.079 RESID 53 (D): HA 4.546 4.546 4.690 -0.144 RESID 53 (D): C 178.996 178.996 178.479 0.517 RESID 53 (D): CA 56.079 56.079 57.136 -1.057 RESID 53 (D): CB 38.371 38.371 40.842 -2.471 RESID 53 (D): H 9.036 9.036 8.022 1.014 RESID 54 (T): N 115.848 115.848 117.763 -1.915 RESID 54 (T): HA 3.746 3.746 4.318 -0.572 RESID 54 (T): CA 67.885 67.885 66.238 1.647 RESID 54 (T): CB 66.953 66.953 68.888 -1.935 RESID 54 (T): H 7.782 7.782 7.807 -0.025 RESID 55 (L): N 125.987 125.987 122.896 3.091 RESID 55 (L): HA 3.554 3.554 4.030 -0.476 RESID 55 (L): C 177.901 177.901 178.503 -0.602 RESID 55 (L): CA 58.453 58.453 59.404 -0.951 RESID 55 (L): CB 41.863 41.863 41.378 0.485 RESID 55 (L): H 8.740 8.740 8.552 0.188 RESID 56 (W): N 116.672 116.672 120.830 -4.158 RESID 56 (W): HA 4.080 4.080 4.322 -0.242 RESID 56 (W): C 179.588 179.588 177.777 1.811 RESID 56 (W): CA 61.481 61.481 61.734 -0.253 RESID 56 (W): CB 29.192 29.192 29.364 -0.172 RESID 56 (W): H 7.642 7.642 7.879 -0.237 RESID 57 (H): N 115.754 115.754 116.586 -0.832 RESID 57 (H): HA 4.276 4.276 4.145 0.131 RESID 57 (H): C 177.514 177.514 177.741 -0.227 RESID 57 (H): CA 58.952 58.952 59.916 -0.964 RESID 57 (H): CB 28.002 28.002 29.813 -1.811 RESID 57 (H): H 7.407 7.407 7.621 -0.214 RESID 58 (L): N 123.934 123.934 122.401 1.533 RESID 58 (L): HA 3.787 3.787 3.854 -0.067 RESID 58 (L): C 178.115 178.115 177.429 0.686 RESID 58 (L): CA 58.909 58.909 58.201 0.708 RESID 58 (L): CB 40.815 40.815 41.509 -0.694 RESID 58 (L): H 8.996 8.996 8.304 0.692 RESID 59 (F): N 117.721 117.721 116.601 1.120 RESID 59 (F): HA 3.935 3.935 3.705 0.230 RESID 59 (F): C 176.987 176.987 177.864 -0.877 RESID 59 (F): CA 60.113 60.113 61.780 -1.667 RESID 59 (F): CB 36.960 36.960 37.700 -0.740 RESID 59 (F): H 8.201 8.201 8.486 -0.285 RESID 60 (N): N 115.695 115.695 117.662 -1.967 RESID 60 (N): HA 3.919 3.919 4.095 -0.176 RESID 60 (N): C 176.670 176.670 176.464 0.206 RESID 60 (N): CA 56.756 56.756 56.099 0.657 RESID 60 (N): CB 39.318 39.318 38.322 0.997 RESID 60 (N): H 7.666 7.666 7.919 -0.253 RESID 61 (T): N 115.110 115.110 113.996 1.114 RESID 61 (T): HA 3.733 3.733 4.239 -0.506 RESID 61 (T): CA 66.319 66.319 64.838 1.481 RESID 61 (T): CB 69.174 69.174 69.025 0.149 RESID 61 (T): H 7.782 7.782 7.458 0.324 RESID 62 (L): N 121.559 121.559 123.710 -2.151 RESID 62 (L): HA 3.489 3.489 3.860 -0.371 RESID 62 (L): C 176.600 176.600 177.868 -1.268 RESID 62 (L): CA 57.965 57.965 58.364 -0.399 RESID 62 (L): CB 42.335 42.335 40.746 1.589 RESID 62 (L): H 8.362 8.362 8.501 -0.139 RESID 63 (Q): N 109.150 109.150 115.140 -5.990 RESID 63 (Q): HA 2.077 2.077 3.728 -1.651 RESID 63 (Q): C 175.194 175.194 176.532 -1.338 RESID 63 (Q): CA 56.266 56.266 57.400 -1.134 RESID 63 (Q): CB 25.694 25.694 27.965 -2.271 RESID 63 (Q): H 6.458 6.458 7.559 -1.101 RESID 64 (R): N 116.029 116.029 117.841 -1.812 RESID 64 (R): HA 4.098 4.098 4.375 -0.277 RESID 64 (R): C 176.459 176.459 175.970 0.489 RESID 64 (R): CA 56.143 56.143 55.573 0.570 RESID 64 (R): CB 30.584 30.584 31.022 -0.438 RESID 64 (R): H 6.596 6.596 7.456 -0.860 RESID 65 (R): N 120.422 120.422 120.058 0.364 RESID 65 (R): HA 4.834 4.834 4.878 -0.044 RESID 65 (R): C 173.436 173.436 173.998 -0.562 RESID 65 (R): CA 51.545 51.545 51.580 -0.035 RESID 65 (R): CB 28.996 28.996 29.958 -0.962 RESID 65 (R): H 7.932 7.932 7.871 0.061 RESID 66 (P): HA 4.574 4.574 4.541 0.033 RESID 66 (P): CB 32.059 32.059 31.458 0.601 RESID 67 (G): N 111.953 111.953 114.796 -2.843 RESID 67 (G): C 177.057 177.057 176.181 0.876 RESID 67 (G): CA 46.307 46.307 45.143 1.164 RESID 67 (G): H 9.198 9.198 8.412 0.786 RESID 68 (W): N 117.467 117.467 118.875 -1.408 RESID 68 (W): HA 4.342 4.342 4.427 -0.085 RESID 68 (W): C 177.690 177.690 176.612 1.078 RESID 68 (W): CA 60.116 60.116 59.735 0.381 RESID 68 (W): CB 29.190 29.190 28.256 0.934 RESID 68 (W): H 7.647 7.647 7.898 -0.251 RESID 69 (V): N 121.482 121.482 120.795 0.687 RESID 69 (V): HA 2.637 2.637 3.090 -0.453 RESID 69 (V): C 177.993 177.993 178.097 -0.104 RESID 69 (V): CA 67.466 67.466 66.625 0.841 RESID 69 (V): CB 30.026 30.026 30.391 -0.365 RESID 69 (V): H 6.666 6.666 7.251 -0.585 RESID 70 (E): N 116.350 116.350 118.857 -2.507 RESID 70 (E): HA 3.825 3.825 3.757 0.068 RESID 70 (E): C 180.362 180.362 179.025 1.337 RESID 70 (E): CA 59.221 59.221 59.511 -0.290 RESID 70 (E): CB 27.305 27.305 29.231 -1.926 RESID 70 (E): H 7.410 7.410 7.766 -0.356 RESID 71 (Y): N 116.750 116.750 118.524 -1.774 RESID 71 (Y): HA 4.450 4.450 4.382 0.068 RESID 71 (Y): C 178.411 178.411 178.526 -0.115 RESID 71 (Y): CA 61.602 61.602 61.002 0.600 RESID 71 (Y): CB 38.355 38.355 38.575 -0.220 RESID 71 (Y): H 7.159 7.159 7.491 -0.332 RESID 72 (F): N 121.610 121.610 121.383 0.227 RESID 72 (F): HA 4.502 4.502 4.323 0.179 RESID 72 (F): CA 60.820 60.820 61.292 -0.472 RESID 72 (F): CB 40.049 40.049 39.321 0.728 RESID 72 (F): H 9.007 9.007 8.500 0.507 RESID 73 (I): N 119.200 119.200 119.655 -0.455 RESID 73 (I): HA 3.180 3.180 3.583 -0.403 RESID 73 (I): C 177.620 177.620 177.731 -0.111 RESID 73 (I): CA 67.197 67.197 63.599 3.598 RESID 73 (I): CB 39.023 39.023 36.203 2.820 RESID 73 (I): H 8.644 8.644 8.419 0.225 RESID 74 (A): N 119.624 119.624 121.513 -1.889 RESID 74 (A): HA 3.954 3.954 3.920 0.034 RESID 74 (A): C 181.030 181.030 179.334 1.696 RESID 74 (A): CA 55.411 55.411 54.797 0.614 RESID 74 (A): CB 18.136 18.136 18.119 0.017 RESID 74 (A): H 7.476 7.476 7.531 -0.055 RESID 75 (A): N 123.625 123.625 122.123 1.502 RESID 75 (A): HA 3.838 3.838 3.168 0.670 RESID 75 (A): C 179.272 179.272 179.601 -0.329 RESID 75 (A): CA 55.102 55.102 54.502 0.600 RESID 75 (A): CB 19.593 19.593 18.289 1.304 RESID 75 (A): H 8.524 8.524 7.859 0.665 RESID 76 (L): N 118.114 118.114 120.719 -2.605 RESID 76 (L): HA 3.672 3.672 3.888 -0.216 RESID 76 (L): C 180.001 180.001 179.538 0.463 RESID 76 (L): CA 58.256 58.256 57.677 0.579 RESID 76 (L): CB 41.619 41.619 41.055 0.564 RESID 76 (L): H 8.153 8.153 7.612 0.541 RESID 77 (R): N 117.830 117.830 119.048 -1.218 RESID 77 (R): HA 3.447 3.447 4.053 -0.606 RESID 77 (R): C 180.889 180.889 178.002 2.887 RESID 77 (R): CA 61.066 61.066 58.548 2.518 RESID 77 (R): CB 29.197 29.197 30.196 -0.999 RESID 77 (R): H 7.945 7.945 8.096 -0.151 RESID 78 (G): N 110.202 110.202 104.683 5.519 RESID 78 (G): C 174.807 174.807 173.760 1.047 RESID 78 (G): CA 46.560 46.560 44.805 1.755 RESID 78 (G): H 8.269 8.269 7.619 0.650 RESID 79 (C): N 115.567 115.567 117.278 -1.711 RESID 79 (C): HA 4.389 4.389 4.789 -0.400 RESID 79 (C): C 173.025 173.025 174.117 -1.092 RESID 79 (C): CA 59.957 59.957 56.454 3.503 RESID 79 (C): CB 27.805 27.805 27.300 0.505 RESID 79 (C): H 7.132 7.132 7.594 -0.462 RESID 80 (E): N 111.759 111.759 117.156 -5.397 RESID 80 (E): HA 3.733 3.733 3.994 -0.261 RESID 80 (E): C 175.827 175.827 175.523 0.304 RESID 80 (E): CA 57.467 57.467 57.873 -0.406 RESID 80 (E): CB 24.717 24.717 28.449 -3.732 RESID 80 (E): H 7.772 7.772 8.598 -0.826 RESID 81 (L): N 124.692 124.692 121.195 3.497 RESID 81 (L): HA 4.691 4.691 4.483 0.208 RESID 81 (L): CA 52.955 52.955 53.736 -0.780 RESID 81 (L): CB 39.391 39.391 40.921 -1.530 RESID 81 (L): H 8.167 8.167 7.666 0.501 RESID 82 (V): N 118.320 118.320 122.569 -4.249 RESID 82 (V): HA 3.177 3.177 3.684 -0.507 RESID 82 (V): CA 66.710 66.710 65.863 0.847 RESID 82 (V): CB 31.948 31.948 31.903 0.045 RESID 82 (V): H 7.141 7.141 7.463 -0.322 RESID 83 (D): N 118.733 118.733 119.055 -0.322 RESID 83 (D): HA 4.332 4.332 4.230 0.102 RESID 83 (D): C 178.674 178.674 177.945 0.729 RESID 83 (D): CA 56.443 56.443 57.510 -1.067 RESID 83 (D): CB 36.829 36.829 40.662 -3.833 RESID 83 (D): H 8.385 8.385 8.798 -0.413 RESID 84 (L): N 121.026 121.026 120.305 0.721 RESID 84 (L): HA 3.979 3.979 3.773 0.206 RESID 84 (L): C 178.796 178.796 178.569 0.227 RESID 84 (L): CA 57.522 57.522 57.444 0.078 RESID 84 (L): CB 42.495 42.495 41.414 1.081 RESID 84 (L): H 7.770 7.770 7.789 -0.019 RESID 85 (A): N 121.525 121.525 121.956 -0.431 RESID 85 (A): HA 3.661 3.661 3.864 -0.203 RESID 85 (A): C 179.322 179.322 179.275 0.047 RESID 85 (A): CA 55.841 55.841 55.142 0.698 RESID 85 (A): CB 18.927 18.927 18.020 0.906 RESID 85 (A): H 8.126 8.126 7.556 0.570 RESID 86 (D): N 115.349 115.349 118.278 -2.929 RESID 86 (D): HA 4.273 4.273 4.366 -0.093 RESID 86 (D): C 178.463 178.463 178.593 -0.130 RESID 86 (D): CA 55.711 55.711 57.464 -1.753 RESID 86 (D): CB 37.162 37.162 41.033 -3.872 RESID 86 (D): H 8.410 8.410 8.344 0.066 RESID 87 (E): N 122.529 122.529 119.734 2.795 RESID 87 (E): HA 4.036 4.036 4.131 -0.095 RESID 87 (E): C 178.508 178.508 179.276 -0.768 RESID 87 (E): CA 59.354 59.354 59.132 0.223 RESID 87 (E): CB 28.273 28.273 29.598 -1.325 RESID 87 (E): H 8.012 8.012 8.052 -0.040 RESID 88 (V): N 119.148 119.148 119.427 -0.279 RESID 88 (V): HA 3.330 3.330 3.862 -0.532 RESID 88 (V): C 177.240 177.240 178.137 -0.897 RESID 88 (V): CA 67.249 67.249 65.522 1.727 RESID 88 (V): CB 31.529 31.529 31.090 0.439 RESID 88 (V): H 8.291 8.291 8.272 0.019 RESID 89 (A): N 120.709 120.709 122.329 -1.620 RESID 89 (A): HA 3.915 3.915 4.058 -0.143 RESID 89 (A): C 180.186 180.186 179.888 0.298 RESID 89 (A): CA 56.059 56.059 55.511 0.548 RESID 89 (A): CB 18.235 18.235 18.375 -0.140 RESID 89 (A): H 8.548 8.548 8.464 0.084 RESID 90 (S): N 113.035 113.035 113.308 -0.273 RESID 90 (S): HA 4.047 4.047 4.217 -0.170 RESID 90 (S): C 177.564 177.564 176.298 1.266 RESID 90 (S): CA 61.771 61.771 61.265 0.506 RESID 90 (S): CB 62.907 62.907 63.155 -0.248 RESID 90 (S): H 7.969 7.969 8.110 -0.141 RESID 91 (V): N 123.417 123.417 122.069 1.348 RESID 91 (V): HA 3.347 3.347 3.725 -0.378 RESID 91 (V): C 178.428 178.428 178.111 0.317 RESID 91 (V): CA 66.129 66.129 65.231 0.898 RESID 91 (V): CB 31.771 31.771 31.207 0.564 RESID 91 (V): H 7.713 7.713 7.156 0.557 RESID 92 (Y): N 121.458 121.458 121.082 0.376 RESID 92 (Y): HA 4.191 4.191 4.277 -0.086 RESID 92 (Y): CA 60.994 60.994 60.960 0.034 RESID 92 (Y): CB 38.985 38.985 38.343 0.642 RESID 92 (Y): H 8.395 8.395 8.273 0.122 RESID 93 (Q): N 115.549 115.549 118.940 -3.391 RESID 93 (Q): HA 3.711 3.711 4.070 -0.359 RESID 93 (Q): CA 58.094 58.094 57.766 0.328 RESID 93 (Q): CB 28.298 28.298 28.412 -0.114 RESID 93 (Q): H 8.167 8.167 7.961 0.206 RESID 94 (S): N 115.923 115.923 111.771 4.152 RESID 94 (S): HA 4.096 4.096 4.349 -0.253 RESID 94 (S): CA 60.971 60.971 57.952 3.019 RESID 94 (S): CB 62.635 62.635 63.807 -1.172 RESID 94 (S): H 7.642 7.642 7.613 0.029 RESID 95 (Y): N 119.565 119.565 121.456 -1.891 RESID 95 (Y): HA 4.759 4.759 4.491 0.268 RESID 95 (Y): C 175.334 175.334 174.061 1.273 RESID 95 (Y): CA 57.698 57.698 57.488 0.210 RESID 95 (Y): CB 39.319 39.319 39.184 0.135 RESID 95 (Y): H 7.069 7.069 7.430 -0.361 RESID 96 (Q): N 119.872 119.872 118.731 1.141 RESID 96 (Q): HA 4.365 4.365 3.930 0.435 RESID 96 (Q): C 173.612 173.612 174.687 -1.075 RESID 96 (Q): CA 54.336 54.336 56.093 -1.757 RESID 96 (Q): CB 28.494 28.494 27.182 1.312 RESID 96 (Q): H 7.409 7.409 8.726 -1.317 RESID 97 (P): HA 4.318 4.318 4.187 0.131 RESID 97 (P): CA 63.014 63.014 65.184 -2.170 RESID 97 (P): CB 32.098 32.098 31.964 0.134 RESID 98 (R): N 121.759 121.759 112.019 9.740 RESID 98 (R): HA 4.342 4.342 4.638 -0.296 RESID 98 (R): C 176.848 176.848 175.102 1.746 RESID 98 (R): CA 56.221 56.221 54.611 1.609 RESID 98 (R): CB 31.087 31.087 29.598 1.489 RESID 98 (R): H 8.423 8.423 8.072 0.351 RESID 99 (T): N 115.292 115.292 119.541 -4.249 RESID 99 (T): HA 4.323 4.323 4.502 -0.179 RESID 99 (T): C 174.350 174.350 174.229 0.121 RESID 99 (T): CA 61.906 61.906 62.381 -0.475 RESID 99 (T): CB 70.180 70.180 68.249 1.931 RESID 99 (T): H 8.179 8.179 7.659 0.520 N HA C CA CB H RESID 1 (M): 7.387 -0.124 1.817 1.490 -1.284 1.145 RESID 2 (P): ----- -0.515 ----- ----- 0.365 ----- RESID 3 (F): -4.075 -0.264 ----- 1.334 -1.736 -1.165 RESID 4 (A): -0.197 -0.282 3.078 1.290 0.505 -0.201 RESID 5 (E): 0.639 -0.115 -0.139 0.826 -0.023 -0.314 RESID 6 (D): 2.052 ----- 1.002 -0.416 -1.591 -0.346 RESID 7 (K): 0.509 -0.378 1.047 0.670 0.574 0.832 RESID 8 (T): 1.362 -0.091 ----- 1.316 -1.192 0.415 RESID 9 (Y): 0.156 0.227 -0.008 -0.194 -0.655 0.320 RESID 10 (K): 0.379 -0.175 -0.209 1.616 0.552 -0.188 RESID 11 (Y): -0.455 -0.182 0.359 0.854 -0.523 0.207 RESID 12 (I): 3.341 -0.645 -0.392 2.519 1.233 -0.191 RESID 13 (C): -2.186 -0.090 1.624 2.555 0.271 -0.067 RESID 14 (R): -0.788 -0.028 0.020 -0.689 0.110 0.347 RESID 15 (N): 0.547 0.140 ----- 0.111 0.726 -0.116 RESID 16 (F): -0.145 -0.020 0.805 1.663 1.398 -0.660 RESID 17 (S): -1.903 -0.032 0.352 1.564 -0.433 0.147 RESID 18 (N): -2.555 -0.265 -0.128 -0.281 -0.962 -0.359 RESID 19 (F): -1.002 -0.453 -0.141 1.441 0.691 0.327 RESID 20 (C): -3.162 -0.528 -1.048 2.260 0.200 -0.491 RESID 21 (N): -1.101 -0.085 1.471 0.591 -0.878 0.296 RESID 22 (V): 2.901 -0.652 0.098 3.678 -4.555 -0.063 RESID 23 (D): -1.916 ----- ----- -1.255 -1.636 -0.023 RESID 24 (V): 2.980 -0.557 -0.563 2.434 0.473 1.186 RESID 25 (V): -0.388 -0.345 0.219 1.451 -0.026 0.484 RESID 26 (E): -3.245 -0.170 -1.033 -0.933 -0.809 -0.817 RESID 27 (I): -5.596 0.551 ----- -2.272 1.504 0.229 RESID 28 (L): 1.146 -0.234 -0.970 -0.225 0.638 -0.110 RESID 29 (P): ----- -0.056 ----- ----- 0.229 ----- RESID 30 (Y): -0.958 -0.036 -0.935 -2.445 -0.472 -0.039 RESID 31 (L): -0.221 0.115 -0.989 -0.265 0.713 0.052 RESID 32 (P): ----- -0.136 ----- ----- -0.136 ----- RESID 33 (C): -3.218 0.009 -0.249 -1.144 1.667 -1.106 RESID 34 (L): 2.308 0.182 -0.347 -0.314 -0.520 0.412 RESID 35 (T): 0.108 -0.056 -0.532 0.150 1.140 0.522 RESID 36 (A): -2.597 -0.116 0.252 0.688 -0.724 0.104 RESID 37 (R): -1.089 -0.092 1.207 0.156 0.161 -0.579 RESID 38 (D): 0.674 -0.144 0.599 -0.266 0.438 -0.462 RESID 39 (Q): -0.076 -0.294 -0.281 1.653 -0.992 0.226 RESID 40 (D): -2.494 -0.101 0.312 -0.927 -2.770 0.484 RESID 41 (R): 1.379 0.133 0.938 -0.283 0.071 -0.138 RESID 42 (L): 1.867 -0.114 0.246 0.418 0.509 0.455 RESID 43 (R): -0.705 -0.126 0.875 0.918 0.020 -0.195 RESID 44 (A): 0.596 -0.046 1.136 -0.108 -0.064 -0.544 RESID 45 (T): -0.855 -0.129 ----- -0.385 0.375 0.033 RESID 46 (C): 3.176 -0.357 1.964 1.166 -0.360 -0.596 RESID 47 (T): 0.115 -0.235 ----- 0.396 0.420 0.291 RESID 48 (L): -1.070 -0.059 ----- 0.419 1.191 -0.432 RESID 49 (S): -1.045 0.254 -0.199 -0.484 1.007 0.172 RESID 50 (G): 1.469 ----- 1.381 -0.351 ----- -0.601 RESID 51 (N): 1.686 -0.569 0.860 5.519 2.822 0.716 RESID 52 (R): -2.469 0.022 1.216 0.681 -0.169 0.069 RESID 53 (D): -0.079 -0.144 0.517 -1.057 -2.471 1.014 RESID 54 (T): -1.915 -0.572 ----- 1.647 -1.935 -0.025 RESID 55 (L): 3.091 -0.476 -0.602 -0.951 0.485 0.188 RESID 56 (W): -4.158 -0.242 1.811 -0.253 -0.172 -0.237 RESID 57 (H): -0.832 0.131 -0.227 -0.964 -1.811 -0.214 RESID 58 (L): 1.533 -0.067 0.686 0.708 -0.694 0.692 RESID 59 (F): 1.120 0.230 -0.877 -1.667 -0.740 -0.285 RESID 60 (N): -1.967 -0.176 0.206 0.657 0.997 -0.253 RESID 61 (T): 1.114 -0.506 ----- 1.481 0.149 0.324 RESID 62 (L): -2.151 -0.371 -1.268 -0.399 1.589 -0.139 RESID 63 (Q): -5.990 -1.651 -1.338 -1.134 -2.271 -1.101 RESID 64 (R): -1.812 -0.277 0.489 0.570 -0.438 -0.860 RESID 65 (R): 0.364 -0.044 -0.562 -0.035 -0.962 0.061 RESID 66 (P): ----- 0.033 ----- ----- 0.601 ----- RESID 67 (G): -2.843 ----- 0.876 1.164 ----- 0.786 RESID 68 (W): -1.408 -0.085 1.078 0.381 0.934 -0.251 RESID 69 (V): 0.687 -0.453 -0.104 0.841 -0.365 -0.585 RESID 70 (E): -2.507 0.068 1.337 -0.290 -1.926 -0.356 RESID 71 (Y): -1.774 0.068 -0.115 0.600 -0.220 -0.332 RESID 72 (F): 0.227 0.179 ----- -0.472 0.728 0.507 RESID 73 (I): -0.455 -0.403 -0.111 3.598 2.820 0.225 RESID 74 (A): -1.889 0.034 1.696 0.614 0.017 -0.055 RESID 75 (A): 1.502 0.670 -0.329 0.600 1.304 0.665 RESID 76 (L): -2.605 -0.216 0.463 0.579 0.564 0.541 RESID 77 (R): -1.218 -0.606 2.887 2.518 -0.999 -0.151 RESID 78 (G): 5.519 ----- 1.047 1.755 ----- 0.650 RESID 79 (C): -1.711 -0.400 -1.092 3.503 0.505 -0.462 RESID 80 (E): -5.397 -0.261 0.304 -0.406 -3.732 -0.826 RESID 81 (L): 3.497 0.208 ----- -0.780 -1.530 0.501 RESID 82 (V): -4.249 -0.507 ----- 0.847 0.045 -0.322 RESID 83 (D): -0.322 0.102 0.729 -1.067 -3.833 -0.413 RESID 84 (L): 0.721 0.206 0.227 0.078 1.081 -0.019 RESID 85 (A): -0.431 -0.203 0.047 0.698 0.906 0.570 RESID 86 (D): -2.929 -0.093 -0.130 -1.753 -3.872 0.066 RESID 87 (E): 2.795 -0.095 -0.768 0.223 -1.325 -0.040 RESID 88 (V): -0.279 -0.532 -0.897 1.727 0.439 0.019 RESID 89 (A): -1.620 -0.143 0.298 0.548 -0.140 0.084 RESID 90 (S): -0.273 -0.170 1.266 0.506 -0.248 -0.141 RESID 91 (V): 1.348 -0.378 0.317 0.898 0.564 0.557 RESID 92 (Y): 0.376 -0.086 ----- 0.034 0.642 0.122 RESID 93 (Q): -3.391 -0.359 ----- 0.328 -0.114 0.206 RESID 94 (S): 4.152 -0.253 ----- 3.019 -1.172 0.029 RESID 95 (Y): -1.891 0.268 1.273 0.210 0.135 -0.361 RESID 96 (Q): 1.141 0.435 -1.075 -1.757 1.312 -1.317 RESID 97 (P): ----- 0.131 ----- -2.170 0.134 ----- RESID 98 (R): 9.740 -0.296 1.746 1.609 1.489 0.351 RESID 99 (T): -4.249 -0.179 0.121 -0.475 1.931 0.520 DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 95 Average Difference: 0.325 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 101 Average Difference: 0.150 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 79 Average Difference: -0.323 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 96 Average Difference: -0.468 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 97 Average Difference: 0.126 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 95 Average Difference: 0.003 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 117.421 -1.728 RESID 0 (S): HA 4.531 4.531 4.256 0.275 RESID 0 (S): C 174.557 174.557 174.888 -0.331 RESID 0 (S): CA 58.478 58.478 59.520 -1.042 RESID 0 (S): CB 64.380 64.380 63.554 0.826 RESID 0 (S): H 8.631 8.631 8.510 0.121 RESID 1 (M): N 123.111 123.111 119.456 3.655 RESID 1 (M): HA 4.728 4.728 4.422 0.306 RESID 1 (M): C 174.846 174.846 173.628 1.218 RESID 1 (M): CA 55.655 55.655 54.749 0.906 RESID 1 (M): CB 32.035 32.035 32.446 -0.411 RESID 1 (M): H 8.641 8.641 8.069 0.572 RESID 2 (P): HA 4.477 4.477 4.961 -0.484 RESID 2 (P): CB 32.000 32.000 32.699 -0.699 RESID 3 (F): N 121.126 121.126 123.801 -2.675 RESID 3 (F): HA 4.366 4.366 4.593 -0.227 RESID 3 (F): CA 60.862 60.862 59.754 1.108 RESID 3 (F): CB 39.368 39.368 40.497 -1.129 RESID 3 (F): H 8.177 8.177 9.769 -1.592 RESID 4 (A): N 121.170 121.170 122.488 -1.318 RESID 4 (A): HA 3.835 3.835 4.254 -0.419 RESID 4 (A): C 181.522 181.522 179.209 2.313 RESID 4 (A): CA 55.454 55.454 55.322 0.132 RESID 4 (A): CB 19.436 19.436 18.408 1.028 RESID 4 (A): H 8.444 8.444 8.956 -0.512 RESID 5 (E): N 118.932 118.932 119.215 -0.283 RESID 5 (E): HA 3.855 3.855 3.860 -0.005 RESID 5 (E): C 177.971 177.971 178.078 -0.107 RESID 5 (E): CA 60.631 60.631 59.681 0.950 RESID 5 (E): CB 28.761 28.761 28.893 -0.132 RESID 5 (E): H 8.454 8.454 8.649 -0.195 RESID 6 (D): N 120.471 120.471 119.729 0.742 RESID 6 (D): C 178.885 178.885 178.187 0.698 RESID 6 (D): CA 57.072 57.072 57.466 -0.394 RESID 6 (D): CB 39.132 39.132 40.733 -1.601 RESID 6 (D): H 8.316 8.316 8.338 -0.022 RESID 7 (K): N 118.335 118.335 119.373 -1.038 RESID 7 (K): HA 3.690 3.690 3.932 -0.242 RESID 7 (K): C 180.080 180.080 179.151 0.929 RESID 7 (K): CA 58.720 58.720 59.682 -0.962 RESID 7 (K): CB 31.794 31.794 32.198 -0.404 RESID 7 (K): H 8.249 8.249 7.827 0.422 RESID 8 (T): N 119.222 119.222 116.880 2.342 RESID 8 (T): HA 3.975 3.975 3.928 0.047 RESID 8 (T): CA 68.453 68.453 67.006 1.447 RESID 8 (T): CB 67.387 67.387 68.553 -1.166 RESID 8 (T): H 7.897 7.897 8.201 -0.304 RESID 9 (Y): N 123.054 123.054 123.042 0.012 RESID 9 (Y): HA 4.253 4.253 4.431 -0.178 RESID 9 (Y): C 177.441 177.441 177.351 0.090 RESID 9 (Y): CA 61.898 61.898 62.676 -0.778 RESID 9 (Y): CB 37.849 37.849 38.850 -1.001 RESID 9 (Y): H 8.605 8.605 8.371 0.234 RESID 10 (K): N 118.366 118.366 118.172 0.194 RESID 10 (K): HA 3.594 3.594 4.066 -0.472 RESID 10 (K): C 178.885 178.885 179.258 -0.373 RESID 10 (K): CA 60.044 60.044 58.886 1.157 RESID 10 (K): CB 32.045 32.045 31.916 0.129 RESID 10 (K): H 8.066 8.066 8.573 -0.507 RESID 11 (Y): N 120.539 120.539 120.877 -0.338 RESID 11 (Y): HA 3.990 3.990 4.219 -0.229 RESID 11 (Y): C 178.233 178.233 178.281 -0.048 RESID 11 (Y): CA 62.528 62.528 61.675 0.853 RESID 11 (Y): CB 38.363 38.363 38.839 -0.476 RESID 11 (Y): H 7.875 7.875 8.203 -0.328 RESID 12 (I): N 121.893 121.893 118.815 3.078 RESID 12 (I): HA 3.096 3.096 3.937 -0.841 RESID 12 (I): C 177.015 177.015 178.239 -1.224 RESID 12 (I): CA 65.763 65.763 63.195 2.568 RESID 12 (I): CB 37.552 37.552 36.603 0.949 RESID 12 (I): H 8.154 8.154 8.880 -0.726 RESID 13 (C): N 113.894 113.894 118.738 -4.844 RESID 13 (C): HA 3.887 3.887 4.342 -0.455 RESID 13 (C): C 178.288 178.288 177.287 1.001 RESID 13 (C): CA 64.337 64.337 61.356 2.981 RESID 13 (C): CB 27.005 27.005 26.520 0.485 RESID 13 (C): H 7.551 7.551 8.597 -1.046 RESID 14 (R): N 119.228 119.228 119.608 -0.380 RESID 14 (R): HA 4.070 4.070 4.088 -0.018 RESID 14 (R): C 177.127 177.127 176.768 0.359 RESID 14 (R): CA 58.494 58.494 58.909 -0.415 RESID 14 (R): CB 30.422 30.422 29.922 0.500 RESID 14 (R): H 7.991 7.991 7.535 0.456 RESID 15 (N): N 117.367 117.367 116.146 1.221 RESID 15 (N): HA 4.969 4.969 4.797 0.172 RESID 15 (N): CA 52.763 52.763 52.198 0.565 RESID 15 (N): CB 38.585 38.585 38.101 0.484 RESID 15 (N): H 7.643 7.643 7.785 -0.142 RESID 16 (F): N 122.356 122.356 123.158 -0.802 RESID 16 (F): HA 4.216 4.216 2.967 1.249 RESID 16 (F): C 178.084 178.084 176.673 1.411 RESID 16 (F): CA 63.177 63.177 61.628 1.549 RESID 16 (F): CB 40.589 40.589 38.657 1.932 RESID 16 (F): H 6.992 6.992 7.382 -0.390 RESID 17 (S): N 112.937 112.937 113.730 -0.793 RESID 17 (S): HA 4.199 4.199 3.923 0.276 RESID 17 (S): C 176.726 176.726 177.024 -0.298 RESID 17 (S): CA 62.052 62.052 60.741 1.311 RESID 17 (S): CB 62.552 62.552 62.530 0.022 RESID 17 (S): H 8.840 8.840 8.236 0.604 RESID 18 (N): N 118.809 118.809 121.589 -2.780 RESID 18 (N): HA 4.358 4.358 4.450 -0.092 RESID 18 (N): C 175.967 175.967 177.496 -1.529 RESID 18 (N): CA 54.910 54.910 55.717 -0.807 RESID 18 (N): CB 37.828 37.828 38.561 -0.733 RESID 18 (N): H 8.130 8.130 8.386 -0.256 RESID 19 (F): N 115.750 115.750 112.778 2.972 RESID 19 (F): HA 4.285 4.285 4.816 -0.531 RESID 19 (F): C 175.370 175.370 175.472 -0.102 RESID 19 (F): CA 58.862 58.862 55.720 3.142 RESID 19 (F): CB 39.878 39.878 37.589 2.289 RESID 19 (F): H 8.062 8.062 7.222 0.840 RESID 20 (C): N 113.958 113.958 118.190 -4.232 RESID 20 (C): HA 3.943 3.943 4.048 -0.105 RESID 20 (C): C 173.823 173.823 174.960 -1.137 RESID 20 (C): CA 61.788 61.788 58.719 3.069 RESID 20 (C): CB 27.383 27.383 27.736 -0.353 RESID 20 (C): H 6.850 6.850 7.275 -0.425 RESID 21 (N): N 116.691 116.691 120.314 -3.623 RESID 21 (N): HA 4.744 4.744 4.818 -0.074 RESID 21 (N): C 175.299 175.299 173.868 1.431 RESID 21 (N): CA 53.290 53.290 52.388 0.902 RESID 21 (N): CB 38.313 38.313 38.554 -0.241 RESID 21 (N): H 8.251 8.251 7.712 0.539 RESID 22 (V): N 122.431 122.431 120.508 1.923 RESID 22 (V): HA 3.550 3.550 4.281 -0.731 RESID 22 (V): C 174.034 174.034 174.138 -0.104 RESID 22 (V): CA 63.937 63.937 60.299 3.638 RESID 22 (V): CB 31.523 31.523 34.975 -3.452 RESID 22 (V): H 7.573 7.573 7.480 0.093 RESID 23 (D): N 127.219 127.219 121.465 5.754 RESID 23 (D): CA 52.186 52.186 53.767 -1.581 RESID 23 (D): CB 38.793 38.793 42.499 -3.706 RESID 23 (D): H 8.687 8.687 8.543 0.144 RESID 24 (V): N 127.835 127.835 116.597 11.238 RESID 24 (V): HA 3.293 3.293 4.304 -1.011 RESID 24 (V): C 176.867 176.867 177.053 -0.186 RESID 24 (V): CA 67.163 67.163 63.400 3.763 RESID 24 (V): CB 32.015 32.015 34.163 -2.148 RESID 24 (V): H 9.409 9.409 8.121 1.288 RESID 25 (V): N 114.324 114.324 117.878 -3.554 RESID 25 (V): HA 3.519 3.519 4.027 -0.508 RESID 25 (V): C 178.006 178.006 177.280 0.726 RESID 25 (V): CA 66.688 66.688 65.163 1.525 RESID 25 (V): CB 31.532 31.532 31.456 0.076 RESID 25 (V): H 8.038 8.038 7.874 0.164 RESID 26 (E): N 117.009 117.009 118.607 -1.598 RESID 26 (E): HA 4.091 4.091 4.373 -0.282 RESID 26 (E): C 177.303 177.303 177.051 0.252 RESID 26 (E): CA 57.432 57.432 57.799 -0.367 RESID 26 (E): CB 28.965 28.965 29.761 -0.796 RESID 26 (E): H 7.220 7.220 8.998 -1.778 RESID 27 (I): N 114.080 114.080 119.120 -5.040 RESID 27 (I): HA 4.361 4.361 3.927 0.434 RESID 27 (I): CA 62.732 62.732 62.877 -0.145 RESID 27 (I): CB 39.591 39.591 38.967 0.624 RESID 27 (I): H 7.647 7.647 7.530 0.117 RESID 28 (L): N 121.867 121.867 121.658 0.209 RESID 28 (L): HA 3.937 3.937 4.163 -0.226 RESID 28 (L): C 175.756 175.756 176.246 -0.490 RESID 28 (L): CA 59.967 59.967 60.832 -0.865 RESID 28 (L): CB 39.513 39.513 38.931 0.582 RESID 28 (L): H 7.434 7.434 7.783 -0.349 RESID 29 (P): HA 4.210 4.210 4.365 -0.155 RESID 29 (P): CB 31.310 31.310 30.996 0.314 RESID 30 (Y): N 113.832 113.832 116.844 -3.012 RESID 30 (Y): HA 4.502 4.502 4.573 -0.071 RESID 30 (Y): C 174.386 174.386 175.077 -0.691 RESID 30 (Y): CA 57.694 57.694 59.562 -1.868 RESID 30 (Y): CB 39.099 39.099 39.930 -0.831 RESID 30 (Y): H 7.628 7.628 7.676 -0.048 RESID 31 (L): N 118.331 118.331 119.358 -1.027 RESID 31 (L): HA 4.877 4.877 4.844 0.033 RESID 31 (L): C 173.849 173.849 175.270 -1.421 RESID 31 (L): CA 51.692 51.692 51.815 -0.123 RESID 31 (L): CB 42.802 42.802 42.032 0.770 RESID 31 (L): H 7.619 7.619 7.596 0.023 RESID 32 (P): HA 4.355 4.355 4.469 -0.114 RESID 32 (P): CB 31.410 31.410 31.724 -0.314 RESID 33 (C): N 110.978 110.978 115.216 -4.238 RESID 33 (C): HA 4.341 4.341 4.135 0.206 RESID 33 (C): C 174.139 174.139 173.725 0.414 RESID 33 (C): CA 56.212 56.212 58.326 -2.114 RESID 33 (C): CB 28.922 28.922 27.496 1.426 RESID 33 (C): H 6.414 6.414 7.463 -1.049 RESID 34 (L): N 123.111 123.111 120.996 2.115 RESID 34 (L): HA 4.606 4.606 4.483 0.123 RESID 34 (L): C 176.646 176.646 176.180 0.466 RESID 34 (L): CA 53.891 53.891 54.019 -0.128 RESID 34 (L): CB 42.691 42.691 43.492 -0.801 RESID 34 (L): H 7.550 7.550 7.295 0.255 RESID 35 (T): N 113.831 113.831 117.765 -3.934 RESID 35 (T): HA 4.205 4.205 4.228 -0.023 RESID 35 (T): C 175.324 175.324 175.908 -0.584 RESID 35 (T): CA 61.200 61.200 62.120 -0.920 RESID 35 (T): CB 71.318 71.318 69.783 1.535 RESID 35 (T): H 8.586 8.586 7.960 0.626 RESID 36 (A): N 124.128 124.128 127.774 -3.646 RESID 36 (A): HA 3.924 3.924 4.018 -0.094 RESID 36 (A): C 180.397 180.397 179.813 0.584 RESID 36 (A): CA 55.920 55.920 55.745 0.175 RESID 36 (A): CB 17.803 17.803 18.540 -0.737 RESID 36 (A): H 8.836 8.836 8.820 0.016 RESID 37 (R): N 116.793 116.793 117.782 -0.989 RESID 37 (R): HA 3.986 3.986 4.013 -0.027 RESID 37 (R): C 179.272 179.272 178.631 0.641 RESID 37 (R): CA 59.232 59.232 59.820 -0.588 RESID 37 (R): CB 29.905 29.905 29.751 0.154 RESID 37 (R): H 8.060 8.060 8.648 -0.588 RESID 38 (D): N 120.030 120.030 119.287 0.743 RESID 38 (D): HA 4.248 4.248 4.446 -0.198 RESID 38 (D): C 178.885 178.885 178.398 0.487 RESID 38 (D): CA 57.187 57.187 57.134 0.053 RESID 38 (D): CB 40.933 40.933 40.699 0.234 RESID 38 (D): H 7.782 7.782 7.591 0.191 RESID 39 (Q): N 118.223 118.223 119.201 -0.978 RESID 39 (Q): HA 3.665 3.665 3.943 -0.278 RESID 39 (Q): C 178.041 178.041 178.113 -0.072 RESID 39 (Q): CA 60.601 60.601 58.818 1.783 RESID 39 (Q): CB 27.797 27.797 28.704 -0.907 RESID 39 (Q): H 8.476 8.476 8.444 0.032 RESID 40 (D): N 117.908 117.908 119.673 -1.765 RESID 40 (D): HA 4.253 4.253 4.274 -0.021 RESID 40 (D): C 178.639 178.639 178.390 0.249 RESID 40 (D): CA 56.400 56.400 58.176 -1.776 RESID 40 (D): CB 38.028 38.028 40.831 -2.803 RESID 40 (D): H 8.386 8.386 8.429 -0.043 RESID 41 (R): N 120.990 120.990 118.060 2.930 RESID 41 (R): HA 4.042 4.042 4.141 -0.099 RESID 41 (R): C 179.795 179.795 178.785 1.010 RESID 41 (R): CA 59.445 59.445 58.269 1.176 RESID 41 (R): CB 30.258 30.258 29.668 0.590 RESID 41 (R): H 8.130 8.130 7.656 0.474 RESID 42 (L): N 121.219 121.219 121.125 0.094 RESID 42 (L): HA 3.935 3.935 4.241 -0.306 RESID 42 (L): C 178.850 178.850 179.685 -0.835 RESID 42 (L): CA 58.267 58.267 57.585 0.682 RESID 42 (L): CB 42.033 42.033 41.554 0.479 RESID 42 (L): H 8.179 8.179 7.710 0.469 RESID 43 (R): N 119.310 119.310 120.242 -0.932 RESID 43 (R): HA 3.724 3.724 3.992 -0.268 RESID 43 (R): C 179.099 179.099 178.395 0.704 RESID 43 (R): CA 60.814 60.814 59.593 1.221 RESID 43 (R): CB 30.179 30.179 30.268 -0.089 RESID 43 (R): H 8.296 8.296 8.516 -0.220 RESID 44 (A): N 121.305 121.305 120.705 0.600 RESID 44 (A): HA 4.103 4.103 4.105 -0.002 RESID 44 (A): C 180.924 180.924 179.983 0.941 RESID 44 (A): CA 55.225 55.225 55.082 0.143 RESID 44 (A): CB 18.096 18.096 18.187 -0.091 RESID 44 (A): H 7.774 7.774 8.370 -0.596 RESID 45 (T): N 115.017 115.017 115.555 -0.538 RESID 45 (T): HA 3.879 3.879 3.992 -0.113 RESID 45 (T): CA 66.327 66.327 66.824 -0.497 RESID 45 (T): CB 68.809 68.809 68.350 0.459 RESID 45 (T): H 8.167 8.167 8.269 -0.102 RESID 46 (C): N 123.609 123.609 119.362 4.247 RESID 46 (C): HA 4.019 4.019 4.485 -0.466 RESID 46 (C): C 178.077 178.077 175.604 2.473 RESID 46 (C): CA 62.945 62.945 61.628 1.317 RESID 46 (C): CB 26.139 26.139 26.863 -0.725 RESID 46 (C): H 8.084 8.084 7.749 0.335 RESID 47 (T): N 115.520 115.520 112.741 2.779 RESID 47 (T): HA 3.915 3.915 4.412 -0.497 RESID 47 (T): CA 66.063 66.063 62.421 3.642 RESID 47 (T): CB 69.245 69.245 68.414 0.831 RESID 47 (T): H 7.735 7.735 7.632 0.103 RESID 48 (L): N 120.099 120.099 121.312 -1.213 RESID 48 (L): HA 4.226 4.226 4.437 -0.211 RESID 48 (L): CA 57.563 57.563 56.703 0.860 RESID 48 (L): CB 43.625 43.625 43.033 0.592 RESID 48 (L): H 7.464 7.464 7.870 -0.406 RESID 49 (S): N 111.979 111.979 112.992 -1.013 RESID 49 (S): HA 4.661 4.661 4.612 0.049 RESID 49 (S): C 175.581 175.581 175.279 0.302 RESID 49 (S): CA 59.590 59.590 58.760 0.830 RESID 49 (S): CB 65.335 65.335 64.745 0.590 RESID 49 (S): H 8.781 8.781 8.273 0.508 RESID 50 (G): N 110.194 110.194 108.695 1.499 RESID 50 (G): C 175.123 175.123 173.093 2.030 RESID 50 (G): CA 44.902 44.902 45.271 -0.369 RESID 50 (G): H 7.955 7.955 7.497 0.458 RESID 51 (N): N 121.050 121.050 119.068 1.982 RESID 51 (N): HA 4.250 4.250 4.590 -0.340 RESID 51 (N): C 176.403 176.403 177.164 -0.761 RESID 51 (N): CA 59.303 59.303 55.850 3.453 RESID 51 (N): CB 41.599 41.599 38.525 3.074 RESID 51 (N): H 8.898 8.898 8.735 0.163 RESID 52 (R): N 119.825 119.825 120.093 -0.268 RESID 52 (R): HA 4.038 4.038 4.046 -0.008 RESID 52 (R): C 178.850 178.850 177.717 1.133 RESID 52 (R): CA 61.064 61.064 60.400 0.664 RESID 52 (R): CB 30.023 30.023 29.852 0.171 RESID 52 (R): H 8.696 8.696 8.685 0.011 RESID 53 (D): N 116.032 116.032 116.439 -0.407 RESID 53 (D): HA 4.546 4.546 4.663 -0.117 RESID 53 (D): C 178.996 178.996 178.885 0.111 RESID 53 (D): CA 56.079 56.079 57.648 -1.569 RESID 53 (D): CB 38.371 38.371 40.610 -2.239 RESID 53 (D): H 9.036 9.036 8.561 0.475 RESID 54 (T): N 115.848 115.848 116.613 -0.765 RESID 54 (T): HA 3.746 3.746 4.615 -0.869 RESID 54 (T): CA 67.885 67.885 64.302 3.583 RESID 54 (T): CB 66.953 66.953 68.894 -1.942 RESID 54 (T): H 7.782 7.782 7.678 0.104 RESID 55 (L): N 125.987 125.987 123.207 2.780 RESID 55 (L): HA 3.554 3.554 4.221 -0.667 RESID 55 (L): C 177.901 177.901 178.432 -0.531 RESID 55 (L): CA 58.453 58.453 59.047 -0.594 RESID 55 (L): CB 41.863 41.863 41.598 0.265 RESID 55 (L): H 8.740 8.740 8.715 0.025 RESID 56 (W): N 116.672 116.672 121.328 -4.656 RESID 56 (W): HA 4.080 4.080 4.457 -0.377 RESID 56 (W): C 179.588 179.588 178.241 1.347 RESID 56 (W): CA 61.481 61.481 61.096 0.385 RESID 56 (W): CB 29.192 29.192 29.750 -0.558 RESID 56 (W): H 7.642 7.642 8.210 -0.568 RESID 57 (H): N 115.754 115.754 117.727 -1.973 RESID 57 (H): HA 4.276 4.276 4.009 0.267 RESID 57 (H): C 177.514 177.514 177.679 -0.165 RESID 57 (H): CA 58.952 58.952 60.453 -1.501 RESID 57 (H): CB 28.002 28.002 29.823 -1.821 RESID 57 (H): H 7.407 7.407 7.651 -0.244 RESID 58 (L): N 123.934 123.934 122.002 1.932 RESID 58 (L): HA 3.787 3.787 3.900 -0.113 RESID 58 (L): C 178.115 178.115 177.879 0.236 RESID 58 (L): CA 58.909 58.909 58.315 0.594 RESID 58 (L): CB 40.815 40.815 41.480 -0.665 RESID 58 (L): H 8.996 8.996 8.833 0.163 RESID 59 (F): N 117.721 117.721 117.109 0.612 RESID 59 (F): HA 3.935 3.935 3.768 0.167 RESID 59 (F): C 176.987 176.987 177.881 -0.894 RESID 59 (F): CA 60.113 60.113 62.448 -2.335 RESID 59 (F): CB 36.960 36.960 38.172 -1.212 RESID 59 (F): H 8.201 8.201 8.829 -0.628 RESID 60 (N): N 115.695 115.695 116.382 -0.687 RESID 60 (N): HA 3.919 3.919 4.153 -0.234 RESID 60 (N): C 176.670 176.670 176.719 -0.049 RESID 60 (N): CA 56.756 56.756 55.929 0.827 RESID 60 (N): CB 39.318 39.318 38.369 0.949 RESID 60 (N): H 7.666 7.666 8.227 -0.561 RESID 61 (T): N 115.110 115.110 117.238 -2.128 RESID 61 (T): HA 3.733 3.733 4.221 -0.488 RESID 61 (T): CA 66.319 66.319 66.020 0.299 RESID 61 (T): CB 69.174 69.174 68.925 0.249 RESID 61 (T): H 7.782 7.782 7.590 0.192 RESID 62 (L): N 121.559 121.559 123.181 -1.622 RESID 62 (L): HA 3.489 3.489 3.814 -0.325 RESID 62 (L): C 176.600 176.600 178.045 -1.445 RESID 62 (L): CA 57.965 57.965 57.946 0.019 RESID 62 (L): CB 42.335 42.335 40.918 1.417 RESID 62 (L): H 8.362 8.362 8.281 0.081 RESID 63 (Q): N 109.150 109.150 114.300 -5.150 RESID 63 (Q): HA 2.077 2.077 3.813 -1.736 RESID 63 (Q): C 175.194 175.194 176.447 -1.253 RESID 63 (Q): CA 56.266 56.266 57.470 -1.204 RESID 63 (Q): CB 25.694 25.694 27.840 -2.146 RESID 63 (Q): H 6.458 6.458 7.641 -1.183 RESID 64 (R): N 116.029 116.029 116.636 -0.607 RESID 64 (R): HA 4.098 4.098 4.416 -0.318 RESID 64 (R): C 176.459 176.459 175.744 0.715 RESID 64 (R): CA 56.143 56.143 55.696 0.447 RESID 64 (R): CB 30.584 30.584 30.892 -0.308 RESID 64 (R): H 6.596 6.596 7.399 -0.803 RESID 65 (R): N 120.422 120.422 119.401 1.021 RESID 65 (R): HA 4.834 4.834 4.875 -0.042 RESID 65 (R): C 173.436 173.436 173.594 -0.158 RESID 65 (R): CA 51.545 51.545 51.470 0.075 RESID 65 (R): CB 28.996 28.996 30.183 -1.187 RESID 65 (R): H 7.932 7.932 7.853 0.079 RESID 66 (P): HA 4.574 4.574 4.588 -0.014 RESID 66 (P): CB 32.059 32.059 32.177 -0.118 RESID 67 (G): N 111.953 111.953 111.878 0.075 RESID 67 (G): C 177.057 177.057 176.097 0.960 RESID 67 (G): CA 46.307 46.307 45.737 0.570 RESID 67 (G): H 9.198 9.198 9.413 -0.215 RESID 68 (W): N 117.467 117.467 118.743 -1.276 RESID 68 (W): HA 4.342 4.342 4.425 -0.083 RESID 68 (W): C 177.690 177.690 176.363 1.327 RESID 68 (W): CA 60.116 60.116 59.770 0.346 RESID 68 (W): CB 29.190 29.190 28.011 1.179 RESID 68 (W): H 7.647 7.647 7.493 0.154 RESID 69 (V): N 121.482 121.482 120.146 1.336 RESID 69 (V): HA 2.637 2.637 3.226 -0.589 RESID 69 (V): C 177.993 177.993 178.048 -0.055 RESID 69 (V): CA 67.466 67.466 65.786 1.680 RESID 69 (V): CB 30.026 30.026 29.807 0.219 RESID 69 (V): H 6.666 6.666 7.142 -0.476 RESID 70 (E): N 116.350 116.350 118.981 -2.631 RESID 70 (E): HA 3.825 3.825 3.768 0.057 RESID 70 (E): C 180.362 180.362 179.280 1.082 RESID 70 (E): CA 59.221 59.221 59.238 -0.017 RESID 70 (E): CB 27.305 27.305 28.761 -1.456 RESID 70 (E): H 7.410 7.410 7.508 -0.098 RESID 71 (Y): N 116.750 116.750 118.533 -1.783 RESID 71 (Y): HA 4.450 4.450 4.338 0.112 RESID 71 (Y): C 178.411 178.411 178.470 -0.059 RESID 71 (Y): CA 61.602 61.602 60.743 0.859 RESID 71 (Y): CB 38.355 38.355 38.355 -0.000 RESID 71 (Y): H 7.159 7.159 7.264 -0.105 RESID 72 (F): N 121.610 121.610 121.447 0.163 RESID 72 (F): HA 4.502 4.502 4.212 0.290 RESID 72 (F): CA 60.820 60.820 61.278 -0.458 RESID 72 (F): CB 40.049 40.049 39.203 0.846 RESID 72 (F): H 9.007 9.007 8.500 0.507 RESID 73 (I): N 119.200 119.200 118.516 0.684 RESID 73 (I): HA 3.180 3.180 3.391 -0.211 RESID 73 (I): C 177.620 177.620 177.545 0.075 RESID 73 (I): CA 67.197 67.197 65.364 1.833 RESID 73 (I): CB 39.023 39.023 37.425 1.598 RESID 73 (I): H 8.644 8.644 8.550 0.094 RESID 74 (A): N 119.624 119.624 121.248 -1.624 RESID 74 (A): HA 3.954 3.954 4.026 -0.072 RESID 74 (A): C 181.030 181.030 179.088 1.942 RESID 74 (A): CA 55.411 55.411 55.317 0.094 RESID 74 (A): CB 18.136 18.136 17.957 0.179 RESID 74 (A): H 7.476 7.476 7.638 -0.162 RESID 75 (A): N 123.625 123.625 121.870 1.755 RESID 75 (A): HA 3.838 3.838 3.610 0.228 RESID 75 (A): C 179.272 179.272 179.634 -0.362 RESID 75 (A): CA 55.102 55.102 54.718 0.385 RESID 75 (A): CB 19.593 19.593 18.099 1.494 RESID 75 (A): H 8.524 8.524 7.224 1.300 RESID 76 (L): N 118.114 118.114 119.861 -1.747 RESID 76 (L): HA 3.672 3.672 3.915 -0.243 RESID 76 (L): C 180.001 180.001 179.022 0.979 RESID 76 (L): CA 58.256 58.256 57.036 1.220 RESID 76 (L): CB 41.619 41.619 40.051 1.568 RESID 76 (L): H 8.153 8.153 7.438 0.715 RESID 77 (R): N 117.830 117.830 119.418 -1.588 RESID 77 (R): HA 3.447 3.447 3.985 -0.538 RESID 77 (R): C 180.889 180.889 179.390 1.499 RESID 77 (R): CA 61.066 61.066 59.454 1.612 RESID 77 (R): CB 29.197 29.197 29.947 -0.750 RESID 77 (R): H 7.945 7.945 7.760 0.185 RESID 78 (G): N 110.202 110.202 107.661 2.541 RESID 78 (G): C 174.807 174.807 175.446 -0.639 RESID 78 (G): CA 46.560 46.560 46.651 -0.091 RESID 78 (G): H 8.269 8.269 8.413 -0.144 RESID 79 (C): N 115.567 115.567 116.361 -0.794 RESID 79 (C): HA 4.389 4.389 4.523 -0.134 RESID 79 (C): C 173.025 173.025 174.788 -1.763 RESID 79 (C): CA 59.957 59.957 57.178 2.779 RESID 79 (C): CB 27.805 27.805 26.996 0.809 RESID 79 (C): H 7.132 7.132 7.426 -0.294 RESID 80 (E): N 111.759 111.759 116.227 -4.468 RESID 80 (E): HA 3.733 3.733 3.934 -0.201 RESID 80 (E): C 175.827 175.827 175.565 0.262 RESID 80 (E): CA 57.467 57.467 57.999 -0.532 RESID 80 (E): CB 24.717 24.717 26.923 -2.206 RESID 80 (E): H 7.772 7.772 7.972 -0.200 RESID 81 (L): N 124.692 124.692 120.954 3.738 RESID 81 (L): HA 4.691 4.691 4.616 0.075 RESID 81 (L): CA 52.955 52.955 53.755 -0.800 RESID 81 (L): CB 39.391 39.391 40.142 -0.751 RESID 81 (L): H 8.167 8.167 8.296 -0.129 RESID 82 (V): N 118.320 118.320 120.562 -2.242 RESID 82 (V): HA 3.177 3.177 3.605 -0.428 RESID 82 (V): CA 66.710 66.710 66.976 -0.266 RESID 82 (V): CB 31.948 31.948 31.651 0.297 RESID 82 (V): H 7.141 7.141 7.499 -0.358 RESID 83 (D): N 118.733 118.733 119.832 -1.099 RESID 83 (D): HA 4.332 4.332 4.321 0.011 RESID 83 (D): C 178.674 178.674 178.336 0.338 RESID 83 (D): CA 56.443 56.443 57.023 -0.580 RESID 83 (D): CB 36.829 36.829 39.833 -3.004 RESID 83 (D): H 8.385 8.385 8.644 -0.259 RESID 84 (L): N 121.026 121.026 121.073 -0.047 RESID 84 (L): HA 3.979 3.979 4.517 -0.538 RESID 84 (L): C 178.796 178.796 179.299 -0.503 RESID 84 (L): CA 57.522 57.522 56.853 0.669 RESID 84 (L): CB 42.495 42.495 41.826 0.669 RESID 84 (L): H 7.770 7.770 7.545 0.225 RESID 85 (A): N 121.525 121.525 122.457 -0.932 RESID 85 (A): HA 3.661 3.661 3.795 -0.134 RESID 85 (A): C 179.322 179.322 178.971 0.351 RESID 85 (A): CA 55.841 55.841 55.288 0.553 RESID 85 (A): CB 18.927 18.927 18.103 0.824 RESID 85 (A): H 8.126 8.126 7.921 0.205 RESID 86 (D): N 115.349 115.349 119.159 -3.810 RESID 86 (D): HA 4.273 4.273 4.312 -0.039 RESID 86 (D): C 178.463 178.463 178.451 0.012 RESID 86 (D): CA 55.711 55.711 57.763 -2.052 RESID 86 (D): CB 37.162 37.162 40.838 -3.676 RESID 86 (D): H 8.410 8.410 8.458 -0.048 RESID 87 (E): N 122.529 122.529 118.997 3.532 RESID 87 (E): HA 4.036 4.036 4.153 -0.117 RESID 87 (E): C 178.508 178.508 178.297 0.211 RESID 87 (E): CA 59.354 59.354 59.044 0.310 RESID 87 (E): CB 28.273 28.273 29.581 -1.308 RESID 87 (E): H 8.012 8.012 7.998 0.014 RESID 88 (V): N 119.148 119.148 120.016 -0.868 RESID 88 (V): HA 3.330 3.330 3.919 -0.589 RESID 88 (V): C 177.240 177.240 177.711 -0.471 RESID 88 (V): CA 67.249 67.249 65.740 1.509 RESID 88 (V): CB 31.529 31.529 31.817 -0.288 RESID 88 (V): H 8.291 8.291 7.637 0.654 RESID 89 (A): N 120.709 120.709 123.327 -2.618 RESID 89 (A): HA 3.915 3.915 4.019 -0.104 RESID 89 (A): C 180.186 180.186 179.507 0.679 RESID 89 (A): CA 56.059 56.059 55.287 0.772 RESID 89 (A): CB 18.235 18.235 18.236 -0.001 RESID 89 (A): H 8.548 8.548 8.507 0.041 RESID 90 (S): N 113.035 113.035 113.031 0.004 RESID 90 (S): HA 4.047 4.047 4.606 -0.559 RESID 90 (S): C 177.564 177.564 175.546 2.018 RESID 90 (S): CA 61.771 61.771 61.664 0.107 RESID 90 (S): CB 62.907 62.907 62.972 -0.065 RESID 90 (S): H 7.969 7.969 8.282 -0.313 RESID 91 (V): N 123.417 123.417 120.925 2.492 RESID 91 (V): HA 3.347 3.347 3.825 -0.478 RESID 91 (V): C 178.428 178.428 177.607 0.821 RESID 91 (V): CA 66.129 66.129 64.893 1.236 RESID 91 (V): CB 31.771 31.771 31.617 0.154 RESID 91 (V): H 7.713 7.713 7.665 0.048 RESID 92 (Y): N 121.458 121.458 121.303 0.155 RESID 92 (Y): HA 4.191 4.191 4.368 -0.177 RESID 92 (Y): CA 60.994 60.994 61.214 -0.220 RESID 92 (Y): CB 38.985 38.985 38.633 0.353 RESID 92 (Y): H 8.395 8.395 8.156 0.239 RESID 93 (Q): N 115.549 115.549 118.092 -2.543 RESID 93 (Q): HA 3.711 3.711 4.129 -0.418 RESID 93 (Q): CA 58.094 58.094 58.011 0.083 RESID 93 (Q): CB 28.298 28.298 28.270 0.028 RESID 93 (Q): H 8.167 8.167 8.221 -0.054 RESID 94 (S): N 115.923 115.923 114.259 1.664 RESID 94 (S): HA 4.096 4.096 4.346 -0.250 RESID 94 (S): CA 60.971 60.971 58.446 2.525 RESID 94 (S): CB 62.635 62.635 64.492 -1.857 RESID 94 (S): H 7.642 7.642 7.705 -0.063 RESID 95 (Y): N 119.565 119.565 122.065 -2.500 RESID 95 (Y): HA 4.759 4.759 4.584 0.175 RESID 95 (Y): C 175.334 175.334 173.751 1.583 RESID 95 (Y): CA 57.698 57.698 57.142 0.556 RESID 95 (Y): CB 39.319 39.319 39.004 0.315 RESID 95 (Y): H 7.069 7.069 7.466 -0.397 RESID 96 (Q): N 119.872 119.872 122.438 -2.566 RESID 96 (Q): HA 4.365 4.365 4.503 -0.138 RESID 96 (Q): C 173.612 173.612 174.264 -0.652 RESID 96 (Q): CA 54.336 54.336 53.808 0.528 RESID 96 (Q): CB 28.494 28.494 30.262 -1.768 RESID 96 (Q): H 7.409 7.409 8.381 -0.972 RESID 97 (P): HA 4.318 4.318 4.222 0.096 RESID 97 (P): CA 63.014 63.014 63.750 -0.736 RESID 97 (P): CB 32.098 32.098 31.926 0.172 RESID 98 (R): N 121.759 121.759 118.310 3.449 RESID 98 (R): HA 4.342 4.342 4.500 -0.158 RESID 98 (R): C 176.848 176.848 174.264 2.584 RESID 98 (R): CA 56.221 56.221 55.136 1.085 RESID 98 (R): CB 31.087 31.087 31.095 -0.008 RESID 98 (R): H 8.423 8.423 7.653 0.770 RESID 99 (T): N 115.292 115.292 116.881 -1.589 RESID 99 (T): HA 4.323 4.323 4.552 -0.229 RESID 99 (T): C 174.350 174.350 173.644 0.706 RESID 99 (T): CA 61.906 61.906 62.366 -0.460 RESID 99 (T): CB 70.180 70.180 69.021 1.159 RESID 99 (T): H 8.179 8.179 8.369 -0.190 N HA C CA CB H RESID 1 (M): 3.655 0.306 1.218 0.906 -0.411 0.572 RESID 2 (P): ----- -0.484 ----- ----- -0.699 ----- RESID 3 (F): -2.675 -0.227 ----- 1.108 -1.129 -1.592 RESID 4 (A): -1.318 -0.419 2.313 0.132 1.028 -0.512 RESID 5 (E): -0.283 -0.005 -0.107 0.950 -0.132 -0.195 RESID 6 (D): 0.742 ----- 0.698 -0.394 -1.601 -0.022 RESID 7 (K): -1.038 -0.242 0.929 -0.962 -0.404 0.422 RESID 8 (T): 2.342 0.047 ----- 1.447 -1.166 -0.304 RESID 9 (Y): 0.012 -0.178 0.090 -0.778 -1.001 0.234 RESID 10 (K): 0.194 -0.472 -0.373 1.157 0.129 -0.507 RESID 11 (Y): -0.338 -0.229 -0.048 0.853 -0.476 -0.328 RESID 12 (I): 3.078 -0.841 -1.224 2.568 0.949 -0.726 RESID 13 (C): -4.844 -0.455 1.001 2.981 0.485 -1.046 RESID 14 (R): -0.380 -0.018 0.359 -0.415 0.500 0.456 RESID 15 (N): 1.221 0.172 ----- 0.565 0.484 -0.142 RESID 16 (F): -0.802 1.249 1.411 1.549 1.932 -0.390 RESID 17 (S): -0.793 0.276 -0.298 1.311 0.022 0.604 RESID 18 (N): -2.780 -0.092 -1.529 -0.807 -0.733 -0.256 RESID 19 (F): 2.972 -0.531 -0.102 3.142 2.289 0.840 RESID 20 (C): -4.232 -0.105 -1.137 3.069 -0.353 -0.425 RESID 21 (N): -3.623 -0.074 1.431 0.902 -0.241 0.539 RESID 22 (V): 1.923 -0.731 -0.104 3.638 -3.452 0.093 RESID 23 (D): 5.754 ----- ----- -1.581 -3.706 0.144 RESID 24 (V): 11.238 -1.011 -0.186 3.763 -2.148 1.288 RESID 25 (V): -3.554 -0.508 0.726 1.525 0.076 0.164 RESID 26 (E): -1.598 -0.282 0.252 -0.367 -0.796 -1.778 RESID 27 (I): -5.040 0.434 ----- -0.145 0.624 0.117 RESID 28 (L): 0.209 -0.226 -0.490 -0.865 0.582 -0.349 RESID 29 (P): ----- -0.155 ----- ----- 0.314 ----- RESID 30 (Y): -3.012 -0.071 -0.691 -1.868 -0.831 -0.048 RESID 31 (L): -1.027 0.033 -1.421 -0.123 0.770 0.023 RESID 32 (P): ----- -0.114 ----- ----- -0.314 ----- RESID 33 (C): -4.238 0.206 0.414 -2.114 1.426 -1.049 RESID 34 (L): 2.115 0.123 0.466 -0.128 -0.801 0.255 RESID 35 (T): -3.934 -0.023 -0.584 -0.920 1.535 0.626 RESID 36 (A): -3.646 -0.094 0.584 0.175 -0.737 0.016 RESID 37 (R): -0.989 -0.027 0.641 -0.588 0.154 -0.588 RESID 38 (D): 0.743 -0.198 0.487 0.053 0.234 0.191 RESID 39 (Q): -0.978 -0.278 -0.072 1.783 -0.907 0.032 RESID 40 (D): -1.765 -0.021 0.249 -1.776 -2.803 -0.043 RESID 41 (R): 2.930 -0.099 1.010 1.176 0.590 0.474 RESID 42 (L): 0.094 -0.306 -0.835 0.682 0.479 0.469 RESID 43 (R): -0.932 -0.268 0.704 1.221 -0.089 -0.220 RESID 44 (A): 0.600 -0.002 0.941 0.143 -0.091 -0.596 RESID 45 (T): -0.538 -0.113 ----- -0.497 0.459 -0.102 RESID 46 (C): 4.247 -0.466 2.473 1.317 -0.725 0.335 RESID 47 (T): 2.779 -0.497 ----- 3.642 0.831 0.103 RESID 48 (L): -1.213 -0.211 ----- 0.860 0.592 -0.406 RESID 49 (S): -1.013 0.049 0.302 0.830 0.590 0.508 RESID 50 (G): 1.499 ----- 2.030 -0.369 ----- 0.458 RESID 51 (N): 1.982 -0.340 -0.761 3.453 3.074 0.163 RESID 52 (R): -0.268 -0.008 1.133 0.664 0.171 0.011 RESID 53 (D): -0.407 -0.117 0.111 -1.569 -2.239 0.475 RESID 54 (T): -0.765 -0.869 ----- 3.583 -1.942 0.104 RESID 55 (L): 2.780 -0.667 -0.531 -0.594 0.265 0.025 RESID 56 (W): -4.656 -0.377 1.347 0.385 -0.558 -0.568 RESID 57 (H): -1.973 0.267 -0.165 -1.501 -1.821 -0.244 RESID 58 (L): 1.932 -0.113 0.236 0.594 -0.665 0.163 RESID 59 (F): 0.612 0.167 -0.894 -2.335 -1.212 -0.628 RESID 60 (N): -0.687 -0.234 -0.049 0.827 0.949 -0.561 RESID 61 (T): -2.128 -0.488 ----- 0.299 0.249 0.192 RESID 62 (L): -1.622 -0.325 -1.445 0.019 1.417 0.081 RESID 63 (Q): -5.150 -1.736 -1.253 -1.204 -2.146 -1.183 RESID 64 (R): -0.607 -0.318 0.715 0.447 -0.308 -0.803 RESID 65 (R): 1.021 -0.042 -0.158 0.075 -1.187 0.079 RESID 66 (P): ----- -0.014 ----- ----- -0.118 ----- RESID 67 (G): 0.075 ----- 0.960 0.570 ----- -0.215 RESID 68 (W): -1.276 -0.083 1.327 0.346 1.179 0.154 RESID 69 (V): 1.336 -0.589 -0.055 1.680 0.219 -0.476 RESID 70 (E): -2.631 0.057 1.082 -0.017 -1.456 -0.098 RESID 71 (Y): -1.783 0.112 -0.059 0.859 -0.000 -0.105 RESID 72 (F): 0.163 0.290 ----- -0.458 0.846 0.507 RESID 73 (I): 0.684 -0.211 0.075 1.833 1.598 0.094 RESID 74 (A): -1.624 -0.072 1.942 0.094 0.179 -0.162 RESID 75 (A): 1.755 0.228 -0.362 0.385 1.494 1.300 RESID 76 (L): -1.747 -0.243 0.979 1.220 1.568 0.715 RESID 77 (R): -1.588 -0.538 1.499 1.612 -0.750 0.185 RESID 78 (G): 2.541 ----- -0.639 -0.091 ----- -0.144 RESID 79 (C): -0.794 -0.134 -1.763 2.779 0.809 -0.294 RESID 80 (E): -4.468 -0.201 0.262 -0.532 -2.206 -0.200 RESID 81 (L): 3.738 0.075 ----- -0.800 -0.751 -0.129 RESID 82 (V): -2.242 -0.428 ----- -0.266 0.297 -0.358 RESID 83 (D): -1.099 0.011 0.338 -0.580 -3.004 -0.259 RESID 84 (L): -0.047 -0.538 -0.503 0.669 0.669 0.225 RESID 85 (A): -0.932 -0.134 0.351 0.553 0.824 0.205 RESID 86 (D): -3.810 -0.039 0.012 -2.052 -3.676 -0.048 RESID 87 (E): 3.532 -0.117 0.211 0.310 -1.308 0.014 RESID 88 (V): -0.868 -0.589 -0.471 1.509 -0.288 0.654 RESID 89 (A): -2.618 -0.104 0.679 0.772 -0.001 0.041 RESID 90 (S): 0.004 -0.559 2.018 0.107 -0.065 -0.313 RESID 91 (V): 2.492 -0.478 0.821 1.236 0.154 0.048 RESID 92 (Y): 0.155 -0.177 ----- -0.220 0.353 0.239 RESID 93 (Q): -2.543 -0.418 ----- 0.083 0.028 -0.054 RESID 94 (S): 1.664 -0.250 ----- 2.525 -1.857 -0.063 RESID 95 (Y): -2.500 0.175 1.583 0.556 0.315 -0.397 RESID 96 (Q): -2.566 -0.138 -0.652 0.528 -1.768 -0.972 RESID 97 (P): ----- 0.096 ----- -0.736 0.172 ----- RESID 98 (R): 3.449 -0.158 2.584 1.085 -0.008 0.770 RESID 99 (T): -1.589 -0.229 0.706 -0.460 1.159 -0.190 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 95 Average Difference: 0.369 +/- 2.615 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 101 Average Difference: 0.169 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 79 Average Difference: -0.284 +/- 0.952 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 96 Average Difference: -0.479 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 97 Average Difference: 0.198 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 95 Average Difference: 0.048 +/- 0.515 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 118.955 -3.262 RESID 0 (S): HA 4.531 4.531 4.643 -0.112 RESID 0 (S): C 174.557 174.557 174.069 0.488 RESID 0 (S): CA 58.478 58.478 58.962 -0.484 RESID 0 (S): CB 64.380 64.380 61.352 3.028 RESID 0 (S): H 8.631 8.631 8.546 0.085 RESID 1 (M): N 123.111 123.111 117.191 5.920 RESID 1 (M): HA 4.728 4.728 4.800 -0.072 RESID 1 (M): C 174.846 174.846 173.297 1.549 RESID 1 (M): CA 55.655 55.655 53.959 1.696 RESID 1 (M): CB 32.035 32.035 33.779 -1.744 RESID 1 (M): H 8.641 8.641 8.043 0.598 RESID 2 (P): HA 4.477 4.477 4.931 -0.454 RESID 2 (P): CB 32.000 32.000 30.643 1.357 RESID 3 (F): N 121.126 121.126 125.116 -3.990 RESID 3 (F): HA 4.366 4.366 4.650 -0.284 RESID 3 (F): CA 60.862 60.862 59.353 1.509 RESID 3 (F): CB 39.368 39.368 41.008 -1.640 RESID 3 (F): H 8.177 8.177 9.300 -1.123 RESID 4 (A): N 121.170 121.170 122.354 -1.184 RESID 4 (A): HA 3.835 3.835 4.156 -0.321 RESID 4 (A): C 181.522 181.522 179.394 2.128 RESID 4 (A): CA 55.454 55.454 55.709 -0.255 RESID 4 (A): CB 19.436 19.436 18.203 1.233 RESID 4 (A): H 8.444 8.444 8.876 -0.432 RESID 5 (E): N 118.932 118.932 118.491 0.441 RESID 5 (E): HA 3.855 3.855 3.919 -0.064 RESID 5 (E): C 177.971 177.971 178.088 -0.117 RESID 5 (E): CA 60.631 60.631 60.674 -0.043 RESID 5 (E): CB 28.761 28.761 28.747 0.014 RESID 5 (E): H 8.454 8.454 8.759 -0.305 RESID 6 (D): N 120.471 120.471 118.672 1.799 RESID 6 (D): C 178.885 178.885 177.975 0.910 RESID 6 (D): CA 57.072 57.072 57.158 -0.087 RESID 6 (D): CB 39.132 39.132 40.708 -1.576 RESID 6 (D): H 8.316 8.316 8.352 -0.036 RESID 7 (K): N 118.335 118.335 119.125 -0.790 RESID 7 (K): HA 3.690 3.690 3.832 -0.142 RESID 7 (K): C 180.080 180.080 179.088 0.992 RESID 7 (K): CA 58.720 58.720 58.542 0.178 RESID 7 (K): CB 31.794 31.794 31.416 0.378 RESID 7 (K): H 8.249 8.249 8.191 0.058 RESID 8 (T): N 119.222 119.222 117.102 2.120 RESID 8 (T): HA 3.975 3.975 4.090 -0.115 RESID 8 (T): CA 68.453 68.453 66.697 1.756 RESID 8 (T): CB 67.387 67.387 68.773 -1.386 RESID 8 (T): H 7.897 7.897 7.891 0.006 RESID 9 (Y): N 123.054 123.054 122.893 0.161 RESID 9 (Y): HA 4.253 4.253 4.058 0.195 RESID 9 (Y): C 177.441 177.441 177.647 -0.206 RESID 9 (Y): CA 61.898 61.898 62.225 -0.327 RESID 9 (Y): CB 37.849 37.849 38.327 -0.478 RESID 9 (Y): H 8.605 8.605 8.587 0.018 RESID 10 (K): N 118.366 118.366 117.787 0.579 RESID 10 (K): HA 3.594 3.594 3.692 -0.098 RESID 10 (K): C 178.885 178.885 178.553 0.332 RESID 10 (K): CA 60.044 60.044 58.915 1.129 RESID 10 (K): CB 32.045 32.045 32.183 -0.138 RESID 10 (K): H 8.066 8.066 7.831 0.235 RESID 11 (Y): N 120.539 120.539 120.281 0.258 RESID 11 (Y): HA 3.990 3.990 4.211 -0.221 RESID 11 (Y): C 178.233 178.233 177.772 0.461 RESID 11 (Y): CA 62.528 62.528 61.545 0.983 RESID 11 (Y): CB 38.363 38.363 39.135 -0.772 RESID 11 (Y): H 7.875 7.875 7.578 0.297 RESID 12 (I): N 121.893 121.893 119.211 2.682 RESID 12 (I): HA 3.096 3.096 3.968 -0.872 RESID 12 (I): C 177.015 177.015 177.146 -0.131 RESID 12 (I): CA 65.763 65.763 63.663 2.100 RESID 12 (I): CB 37.552 37.552 36.190 1.362 RESID 12 (I): H 8.154 8.154 8.604 -0.450 RESID 13 (C): N 113.894 113.894 116.040 -2.146 RESID 13 (C): HA 3.887 3.887 4.142 -0.255 RESID 13 (C): C 178.288 178.288 175.858 2.430 RESID 13 (C): CA 64.337 64.337 61.404 2.933 RESID 13 (C): CB 27.005 27.005 27.046 -0.041 RESID 13 (C): H 7.551 7.551 7.482 0.069 RESID 14 (R): N 119.228 119.228 117.991 1.237 RESID 14 (R): HA 4.070 4.070 4.139 -0.069 RESID 14 (R): C 177.127 177.127 177.489 -0.362 RESID 14 (R): CA 58.494 58.494 59.056 -0.562 RESID 14 (R): CB 30.422 30.422 30.615 -0.193 RESID 14 (R): H 7.991 7.991 7.846 0.145 RESID 15 (N): N 117.367 117.367 116.808 0.559 RESID 15 (N): HA 4.969 4.969 4.871 0.098 RESID 15 (N): CA 52.763 52.763 53.118 -0.355 RESID 15 (N): CB 38.585 38.585 38.012 0.573 RESID 15 (N): H 7.643 7.643 7.590 0.053 RESID 16 (F): N 122.356 122.356 123.150 -0.794 RESID 16 (F): HA 4.216 4.216 4.337 -0.121 RESID 16 (F): C 178.084 178.084 176.914 1.170 RESID 16 (F): CA 63.177 63.177 61.633 1.544 RESID 16 (F): CB 40.589 40.589 39.369 1.220 RESID 16 (F): H 6.992 6.992 7.729 -0.737 RESID 17 (S): N 112.937 112.937 114.336 -1.399 RESID 17 (S): HA 4.199 4.199 4.311 -0.112 RESID 17 (S): C 176.726 176.726 176.439 0.287 RESID 17 (S): CA 62.052 62.052 61.233 0.819 RESID 17 (S): CB 62.552 62.552 62.859 -0.307 RESID 17 (S): H 8.840 8.840 8.650 0.190 RESID 18 (N): N 118.809 118.809 121.223 -2.414 RESID 18 (N): HA 4.358 4.358 4.659 -0.301 RESID 18 (N): C 175.967 175.967 176.772 -0.805 RESID 18 (N): CA 54.910 54.910 55.600 -0.690 RESID 18 (N): CB 37.828 37.828 38.515 -0.687 RESID 18 (N): H 8.130 8.130 8.435 -0.305 RESID 19 (F): N 115.750 115.750 116.724 -0.974 RESID 19 (F): HA 4.285 4.285 4.575 -0.290 RESID 19 (F): C 175.370 175.370 176.266 -0.896 RESID 19 (F): CA 58.862 58.862 58.487 0.375 RESID 19 (F): CB 39.878 39.878 38.781 1.097 RESID 19 (F): H 8.062 8.062 7.609 0.453 RESID 20 (C): N 113.958 113.958 116.304 -2.346 RESID 20 (C): HA 3.943 3.943 4.206 -0.263 RESID 20 (C): C 173.823 173.823 174.834 -1.011 RESID 20 (C): CA 61.788 61.788 60.238 1.550 RESID 20 (C): CB 27.383 27.383 27.710 -0.327 RESID 20 (C): H 6.850 6.850 7.340 -0.490 RESID 21 (N): N 116.691 116.691 120.017 -3.326 RESID 21 (N): HA 4.744 4.744 4.802 -0.058 RESID 21 (N): C 175.299 175.299 173.735 1.564 RESID 21 (N): CA 53.290 53.290 52.766 0.524 RESID 21 (N): CB 38.313 38.313 38.379 -0.066 RESID 21 (N): H 8.251 8.251 7.836 0.415 RESID 22 (V): N 122.431 122.431 120.506 1.925 RESID 22 (V): HA 3.550 3.550 4.285 -0.735 RESID 22 (V): C 174.034 174.034 173.764 0.270 RESID 22 (V): CA 63.937 63.937 60.725 3.212 RESID 22 (V): CB 31.523 31.523 36.170 -4.647 RESID 22 (V): H 7.573 7.573 7.476 0.097 RESID 23 (D): N 127.219 127.219 122.794 4.425 RESID 23 (D): CA 52.186 52.186 53.958 -1.772 RESID 23 (D): CB 38.793 38.793 41.639 -2.845 RESID 23 (D): H 8.687 8.687 8.631 0.056 RESID 24 (V): N 127.835 127.835 123.977 3.858 RESID 24 (V): HA 3.293 3.293 3.807 -0.514 RESID 24 (V): C 176.867 176.867 177.287 -0.420 RESID 24 (V): CA 67.163 67.163 65.794 1.369 RESID 24 (V): CB 32.015 32.015 32.131 -0.116 RESID 24 (V): H 9.409 9.409 9.212 0.197 RESID 25 (V): N 114.324 114.324 115.280 -0.956 RESID 25 (V): HA 3.519 3.519 3.742 -0.223 RESID 25 (V): C 178.006 178.006 176.849 1.157 RESID 25 (V): CA 66.688 66.688 65.662 1.026 RESID 25 (V): CB 31.532 31.532 31.191 0.341 RESID 25 (V): H 8.038 8.038 7.547 0.491 RESID 26 (E): N 117.009 117.009 118.616 -1.607 RESID 26 (E): HA 4.091 4.091 4.086 0.005 RESID 26 (E): C 177.303 177.303 178.491 -1.188 RESID 26 (E): CA 57.432 57.432 58.178 -0.746 RESID 26 (E): CB 28.965 28.965 29.723 -0.757 RESID 26 (E): H 7.220 7.220 7.530 -0.310 RESID 27 (I): N 114.080 114.080 120.336 -6.256 RESID 27 (I): HA 4.361 4.361 3.924 0.437 RESID 27 (I): CA 62.732 62.732 64.677 -1.945 RESID 27 (I): CB 39.591 39.591 38.121 1.470 RESID 27 (I): H 7.647 7.647 7.232 0.415 RESID 28 (L): N 121.867 121.867 120.333 1.534 RESID 28 (L): HA 3.937 3.937 4.093 -0.156 RESID 28 (L): C 175.756 175.756 177.007 -1.251 RESID 28 (L): CA 59.967 59.967 60.497 -0.530 RESID 28 (L): CB 39.513 39.513 38.816 0.697 RESID 28 (L): H 7.434 7.434 7.968 -0.534 RESID 29 (P): HA 4.210 4.210 4.275 -0.065 RESID 29 (P): CB 31.310 31.310 31.024 0.286 RESID 30 (Y): N 113.832 113.832 115.152 -1.320 RESID 30 (Y): HA 4.502 4.502 4.461 0.041 RESID 30 (Y): C 174.386 174.386 175.918 -1.532 RESID 30 (Y): CA 57.694 57.694 59.011 -1.317 RESID 30 (Y): CB 39.099 39.099 38.990 0.109 RESID 30 (Y): H 7.628 7.628 7.354 0.274 RESID 31 (L): N 118.331 118.331 118.804 -0.473 RESID 31 (L): HA 4.877 4.877 4.759 0.118 RESID 31 (L): C 173.849 173.849 175.456 -1.607 RESID 31 (L): CA 51.692 51.692 51.910 -0.218 RESID 31 (L): CB 42.802 42.802 43.137 -0.335 RESID 31 (L): H 7.619 7.619 7.503 0.116 RESID 32 (P): HA 4.355 4.355 4.475 -0.120 RESID 32 (P): CB 31.410 31.410 31.848 -0.438 RESID 33 (C): N 110.978 110.978 117.312 -6.334 RESID 33 (C): HA 4.341 4.341 4.474 -0.133 RESID 33 (C): C 174.139 174.139 173.271 0.868 RESID 33 (C): CA 56.212 56.212 59.105 -2.893 RESID 33 (C): CB 28.922 28.922 26.870 2.052 RESID 33 (C): H 6.414 6.414 8.291 -1.877 RESID 34 (L): N 123.111 123.111 119.010 4.101 RESID 34 (L): HA 4.606 4.606 4.639 -0.033 RESID 34 (L): C 176.646 176.646 175.864 0.782 RESID 34 (L): CA 53.891 53.891 53.701 0.190 RESID 34 (L): CB 42.691 42.691 45.212 -2.522 RESID 34 (L): H 7.550 7.550 7.194 0.356 RESID 35 (T): N 113.831 113.831 116.924 -3.093 RESID 35 (T): HA 4.205 4.205 4.268 -0.063 RESID 35 (T): C 175.324 175.324 175.702 -0.378 RESID 35 (T): CA 61.200 61.200 61.842 -0.642 RESID 35 (T): CB 71.318 71.318 70.007 1.311 RESID 35 (T): H 8.586 8.586 8.225 0.361 RESID 36 (A): N 124.128 124.128 126.039 -1.911 RESID 36 (A): HA 3.924 3.924 4.286 -0.362 RESID 36 (A): C 180.397 180.397 179.842 0.555 RESID 36 (A): CA 55.920 55.920 55.097 0.822 RESID 36 (A): CB 17.803 17.803 18.438 -0.635 RESID 36 (A): H 8.836 8.836 8.716 0.120 RESID 37 (R): N 116.793 116.793 118.680 -1.887 RESID 37 (R): HA 3.986 3.986 4.128 -0.142 RESID 37 (R): C 179.272 179.272 178.139 1.133 RESID 37 (R): CA 59.232 59.232 58.224 1.008 RESID 37 (R): CB 29.905 29.905 28.815 1.090 RESID 37 (R): H 8.060 8.060 8.745 -0.685 RESID 38 (D): N 120.030 120.030 119.405 0.625 RESID 38 (D): HA 4.248 4.248 4.380 -0.132 RESID 38 (D): C 178.885 178.885 178.475 0.410 RESID 38 (D): CA 57.187 57.187 57.906 -0.719 RESID 38 (D): CB 40.933 40.933 40.017 0.916 RESID 38 (D): H 7.782 7.782 8.507 -0.725 RESID 39 (Q): N 118.223 118.223 118.651 -0.428 RESID 39 (Q): HA 3.665 3.665 3.975 -0.310 RESID 39 (Q): C 178.041 178.041 178.237 -0.196 RESID 39 (Q): CA 60.601 60.601 58.858 1.743 RESID 39 (Q): CB 27.797 27.797 28.791 -0.994 RESID 39 (Q): H 8.476 8.476 8.169 0.307 RESID 40 (D): N 117.908 117.908 120.454 -2.546 RESID 40 (D): HA 4.253 4.253 4.323 -0.070 RESID 40 (D): C 178.639 178.639 178.432 0.207 RESID 40 (D): CA 56.400 56.400 57.469 -1.069 RESID 40 (D): CB 38.028 38.028 40.809 -2.781 RESID 40 (D): H 8.386 8.386 8.251 0.135 RESID 41 (R): N 120.990 120.990 119.528 1.462 RESID 41 (R): HA 4.042 4.042 3.965 0.077 RESID 41 (R): C 179.795 179.795 179.019 0.776 RESID 41 (R): CA 59.445 59.445 59.559 -0.114 RESID 41 (R): CB 30.258 30.258 30.190 0.068 RESID 41 (R): H 8.130 8.130 8.222 -0.092 RESID 42 (L): N 121.219 121.219 119.916 1.303 RESID 42 (L): HA 3.935 3.935 3.989 -0.054 RESID 42 (L): C 178.850 178.850 178.735 0.115 RESID 42 (L): CA 58.267 58.267 57.909 0.358 RESID 42 (L): CB 42.033 42.033 41.516 0.517 RESID 42 (L): H 8.179 8.179 7.745 0.434 RESID 43 (R): N 119.310 119.310 119.009 0.301 RESID 43 (R): HA 3.724 3.724 3.859 -0.135 RESID 43 (R): C 179.099 179.099 178.839 0.260 RESID 43 (R): CA 60.814 60.814 59.745 1.069 RESID 43 (R): CB 30.179 30.179 29.866 0.313 RESID 43 (R): H 8.296 8.296 8.406 -0.110 RESID 44 (A): N 121.305 121.305 121.465 -0.160 RESID 44 (A): HA 4.103 4.103 4.102 0.001 RESID 44 (A): C 180.924 180.924 179.608 1.316 RESID 44 (A): CA 55.225 55.225 55.229 -0.004 RESID 44 (A): CB 18.096 18.096 18.103 -0.007 RESID 44 (A): H 7.774 7.774 8.448 -0.674 RESID 45 (T): N 115.017 115.017 115.501 -0.484 RESID 45 (T): HA 3.879 3.879 3.951 -0.072 RESID 45 (T): CA 66.327 66.327 67.361 -1.034 RESID 45 (T): CB 68.809 68.809 68.245 0.564 RESID 45 (T): H 8.167 8.167 8.373 -0.206 RESID 46 (C): N 123.609 123.609 120.833 2.776 RESID 46 (C): HA 4.019 4.019 4.427 -0.408 RESID 46 (C): C 178.077 178.077 176.406 1.671 RESID 46 (C): CA 62.945 62.945 62.604 0.341 RESID 46 (C): CB 26.139 26.139 27.013 -0.874 RESID 46 (C): H 8.084 8.084 8.237 -0.153 RESID 47 (T): N 115.520 115.520 116.031 -0.511 RESID 47 (T): HA 3.915 3.915 4.066 -0.151 RESID 47 (T): CA 66.063 66.063 66.102 -0.039 RESID 47 (T): CB 69.245 69.245 68.915 0.330 RESID 47 (T): H 7.735 7.735 7.806 -0.071 RESID 48 (L): N 120.099 120.099 121.154 -1.055 RESID 48 (L): HA 4.226 4.226 4.160 0.066 RESID 48 (L): CA 57.563 57.563 57.590 -0.027 RESID 48 (L): CB 43.625 43.625 42.394 1.231 RESID 48 (L): H 7.464 7.464 8.151 -0.687 RESID 49 (S): N 111.979 111.979 111.594 0.385 RESID 49 (S): HA 4.661 4.661 4.528 0.133 RESID 49 (S): C 175.581 175.581 174.689 0.892 RESID 49 (S): CA 59.590 59.590 58.658 0.932 RESID 49 (S): CB 65.335 65.335 64.919 0.416 RESID 49 (S): H 8.781 8.781 8.149 0.632 RESID 50 (G): N 110.194 110.194 108.180 2.014 RESID 50 (G): C 175.123 175.123 173.227 1.896 RESID 50 (G): CA 44.902 44.902 44.983 -0.081 RESID 50 (G): H 7.955 7.955 7.600 0.355 RESID 51 (N): N 121.050 121.050 119.572 1.478 RESID 51 (N): HA 4.250 4.250 4.428 -0.178 RESID 51 (N): C 176.403 176.403 176.978 -0.575 RESID 51 (N): CA 59.303 59.303 55.618 3.685 RESID 51 (N): CB 41.599 41.599 38.609 2.990 RESID 51 (N): H 8.898 8.898 8.813 0.085 RESID 52 (R): N 119.825 119.825 119.664 0.161 RESID 52 (R): HA 4.038 4.038 4.033 0.005 RESID 52 (R): C 178.850 178.850 177.224 1.626 RESID 52 (R): CA 61.064 61.064 59.684 1.380 RESID 52 (R): CB 30.023 30.023 29.762 0.261 RESID 52 (R): H 8.696 8.696 8.476 0.220 RESID 53 (D): N 116.032 116.032 117.897 -1.865 RESID 53 (D): HA 4.546 4.546 4.636 -0.089 RESID 53 (D): C 178.996 178.996 178.365 0.631 RESID 53 (D): CA 56.079 56.079 57.238 -1.159 RESID 53 (D): CB 38.371 38.371 40.464 -2.092 RESID 53 (D): H 9.036 9.036 8.502 0.534 RESID 54 (T): N 115.848 115.848 117.605 -1.757 RESID 54 (T): HA 3.746 3.746 4.219 -0.473 RESID 54 (T): CA 67.885 67.885 66.177 1.708 RESID 54 (T): CB 66.953 66.953 68.903 -1.950 RESID 54 (T): H 7.782 7.782 7.752 0.030 RESID 55 (L): N 125.987 125.987 122.075 3.912 RESID 55 (L): HA 3.554 3.554 3.789 -0.235 RESID 55 (L): C 177.901 177.901 178.185 -0.284 RESID 55 (L): CA 58.453 58.453 58.533 -0.080 RESID 55 (L): CB 41.863 41.863 41.444 0.419 RESID 55 (L): H 8.740 8.740 8.056 0.684 RESID 56 (W): N 116.672 116.672 120.210 -3.538 RESID 56 (W): HA 4.080 4.080 4.539 -0.459 RESID 56 (W): C 179.588 179.588 178.493 1.095 RESID 56 (W): CA 61.481 61.481 60.981 0.500 RESID 56 (W): CB 29.192 29.192 29.426 -0.234 RESID 56 (W): H 7.642 7.642 7.824 -0.182 RESID 57 (H): N 115.754 115.754 117.677 -1.923 RESID 57 (H): HA 4.276 4.276 4.173 0.103 RESID 57 (H): C 177.514 177.514 177.616 -0.102 RESID 57 (H): CA 58.952 58.952 60.503 -1.551 RESID 57 (H): CB 28.002 28.002 29.848 -1.846 RESID 57 (H): H 7.407 7.407 7.773 -0.366 RESID 58 (L): N 123.934 123.934 122.311 1.623 RESID 58 (L): HA 3.787 3.787 3.835 -0.048 RESID 58 (L): C 178.115 178.115 177.393 0.722 RESID 58 (L): CA 58.909 58.909 58.202 0.707 RESID 58 (L): CB 40.815 40.815 41.270 -0.455 RESID 58 (L): H 8.996 8.996 8.457 0.539 RESID 59 (F): N 117.721 117.721 116.920 0.801 RESID 59 (F): HA 3.935 3.935 3.587 0.348 RESID 59 (F): C 176.987 176.987 177.900 -0.913 RESID 59 (F): CA 60.113 60.113 61.354 -1.241 RESID 59 (F): CB 36.960 36.960 37.321 -0.360 RESID 59 (F): H 8.201 8.201 7.940 0.261 RESID 60 (N): N 115.695 115.695 117.187 -1.492 RESID 60 (N): HA 3.919 3.919 4.024 -0.105 RESID 60 (N): C 176.670 176.670 176.643 0.027 RESID 60 (N): CA 56.756 56.756 56.302 0.454 RESID 60 (N): CB 39.318 39.318 38.476 0.842 RESID 60 (N): H 7.666 7.666 8.120 -0.454 RESID 61 (T): N 115.110 115.110 115.553 -0.443 RESID 61 (T): HA 3.733 3.733 4.148 -0.415 RESID 61 (T): CA 66.319 66.319 65.225 1.093 RESID 61 (T): CB 69.174 69.174 69.244 -0.070 RESID 61 (T): H 7.782 7.782 7.808 -0.026 RESID 62 (L): N 121.559 121.559 123.332 -1.773 RESID 62 (L): HA 3.489 3.489 4.107 -0.618 RESID 62 (L): C 176.600 176.600 177.527 -0.927 RESID 62 (L): CA 57.965 57.965 57.194 0.771 RESID 62 (L): CB 42.335 42.335 41.393 0.942 RESID 62 (L): H 8.362 8.362 8.333 0.029 RESID 63 (Q): N 109.150 109.150 115.533 -6.383 RESID 63 (Q): HA 2.077 2.077 2.803 -0.726 RESID 63 (Q): C 175.194 175.194 177.114 -1.920 RESID 63 (Q): CA 56.266 56.266 57.216 -0.950 RESID 63 (Q): CB 25.694 25.694 27.526 -1.832 RESID 63 (Q): H 6.458 6.458 7.457 -0.999 RESID 64 (R): N 116.029 116.029 118.647 -2.618 RESID 64 (R): HA 4.098 4.098 4.063 0.035 RESID 64 (R): C 176.459 176.459 176.905 -0.446 RESID 64 (R): CA 56.143 56.143 57.578 -1.435 RESID 64 (R): CB 30.584 30.584 30.420 0.164 RESID 64 (R): H 6.596 6.596 7.250 -0.654 RESID 65 (R): N 120.422 120.422 120.085 0.337 RESID 65 (R): HA 4.834 4.834 4.700 0.134 RESID 65 (R): C 173.436 173.436 173.996 -0.560 RESID 65 (R): CA 51.545 51.545 52.995 -1.450 RESID 65 (R): CB 28.996 28.996 29.872 -0.876 RESID 65 (R): H 7.932 7.932 7.616 0.316 RESID 66 (P): HA 4.574 4.574 4.566 0.008 RESID 66 (P): CB 32.059 32.059 32.385 -0.326 RESID 67 (G): N 111.953 111.953 112.527 -0.574 RESID 67 (G): C 177.057 177.057 175.562 1.495 RESID 67 (G): CA 46.307 46.307 45.424 0.883 RESID 67 (G): H 9.198 9.198 8.756 0.442 RESID 68 (W): N 117.467 117.467 117.865 -0.398 RESID 68 (W): HA 4.342 4.342 4.851 -0.509 RESID 68 (W): C 177.690 177.690 176.522 1.168 RESID 68 (W): CA 60.116 60.116 57.468 2.648 RESID 68 (W): CB 29.190 29.190 28.449 0.741 RESID 68 (W): H 7.647 7.647 7.834 -0.187 RESID 69 (V): N 121.482 121.482 121.694 -0.212 RESID 69 (V): HA 2.637 2.637 3.247 -0.610 RESID 69 (V): C 177.993 177.993 177.376 0.617 RESID 69 (V): CA 67.466 67.466 66.070 1.396 RESID 69 (V): CB 30.026 30.026 29.959 0.067 RESID 69 (V): H 6.666 6.666 7.449 -0.783 RESID 70 (E): N 116.350 116.350 119.104 -2.754 RESID 70 (E): HA 3.825 3.825 3.984 -0.159 RESID 70 (E): C 180.362 180.362 178.825 1.537 RESID 70 (E): CA 59.221 59.221 59.730 -0.508 RESID 70 (E): CB 27.305 27.305 28.635 -1.330 RESID 70 (E): H 7.410 7.410 8.609 -1.199 RESID 71 (Y): N 116.750 116.750 118.009 -1.259 RESID 71 (Y): HA 4.450 4.450 4.340 0.110 RESID 71 (Y): C 178.411 178.411 177.934 0.477 RESID 71 (Y): CA 61.602 61.602 60.850 0.752 RESID 71 (Y): CB 38.355 38.355 38.431 -0.076 RESID 71 (Y): H 7.159 7.159 7.534 -0.375 RESID 72 (F): N 121.610 121.610 121.281 0.329 RESID 72 (F): HA 4.502 4.502 4.308 0.194 RESID 72 (F): CA 60.820 60.820 60.906 -0.085 RESID 72 (F): CB 40.049 40.049 39.351 0.698 RESID 72 (F): H 9.007 9.007 8.112 0.895 RESID 73 (I): N 119.200 119.200 119.432 -0.232 RESID 73 (I): HA 3.180 3.180 3.444 -0.264 RESID 73 (I): C 177.620 177.620 177.686 -0.066 RESID 73 (I): CA 67.197 67.197 65.610 1.587 RESID 73 (I): CB 39.023 39.023 37.568 1.455 RESID 73 (I): H 8.644 8.644 8.538 0.106 RESID 74 (A): N 119.624 119.624 119.931 -0.307 RESID 74 (A): HA 3.954 3.954 3.984 -0.030 RESID 74 (A): C 181.030 181.030 179.025 2.005 RESID 74 (A): CA 55.411 55.411 54.526 0.885 RESID 74 (A): CB 18.136 18.136 17.933 0.203 RESID 74 (A): H 7.476 7.476 7.962 -0.486 RESID 75 (A): N 123.625 123.625 122.141 1.484 RESID 75 (A): HA 3.838 3.838 3.810 0.028 RESID 75 (A): C 179.272 179.272 179.009 0.263 RESID 75 (A): CA 55.102 55.102 54.678 0.424 RESID 75 (A): CB 19.593 19.593 18.676 0.917 RESID 75 (A): H 8.524 8.524 7.476 1.048 RESID 76 (L): N 118.114 118.114 119.617 -1.503 RESID 76 (L): HA 3.672 3.672 4.072 -0.400 RESID 76 (L): C 180.001 180.001 179.064 0.937 RESID 76 (L): CA 58.256 58.256 57.310 0.946 RESID 76 (L): CB 41.619 41.619 40.430 1.189 RESID 76 (L): H 8.153 8.153 7.459 0.694 RESID 77 (R): N 117.830 117.830 119.158 -1.328 RESID 77 (R): HA 3.447 3.447 4.007 -0.560 RESID 77 (R): C 180.889 180.889 178.999 1.890 RESID 77 (R): CA 61.066 61.066 59.265 1.801 RESID 77 (R): CB 29.197 29.197 29.960 -0.763 RESID 77 (R): H 7.945 7.945 7.809 0.136 RESID 78 (G): N 110.202 110.202 105.991 4.211 RESID 78 (G): C 174.807 174.807 175.413 -0.606 RESID 78 (G): CA 46.560 46.560 46.531 0.029 RESID 78 (G): H 8.269 8.269 7.813 0.456 RESID 79 (C): N 115.567 115.567 117.122 -1.555 RESID 79 (C): HA 4.389 4.389 4.758 -0.369 RESID 79 (C): C 173.025 173.025 174.622 -1.597 RESID 79 (C): CA 59.957 59.957 57.114 2.843 RESID 79 (C): CB 27.805 27.805 27.598 0.207 RESID 79 (C): H 7.132 7.132 7.723 -0.591 RESID 80 (E): N 111.759 111.759 116.154 -4.395 RESID 80 (E): HA 3.733 3.733 3.952 -0.219 RESID 80 (E): C 175.827 175.827 175.652 0.175 RESID 80 (E): CA 57.467 57.467 57.774 -0.307 RESID 80 (E): CB 24.717 24.717 27.178 -2.461 RESID 80 (E): H 7.772 7.772 7.879 -0.107 RESID 81 (L): N 124.692 124.692 121.094 3.598 RESID 81 (L): HA 4.691 4.691 4.435 0.256 RESID 81 (L): CA 52.955 52.955 53.834 -0.878 RESID 81 (L): CB 39.391 39.391 40.442 -1.051 RESID 81 (L): H 8.167 8.167 8.162 0.005 RESID 82 (V): N 118.320 118.320 121.359 -3.039 RESID 82 (V): HA 3.177 3.177 3.663 -0.486 RESID 82 (V): CA 66.710 66.710 65.667 1.043 RESID 82 (V): CB 31.948 31.948 31.635 0.313 RESID 82 (V): H 7.141 7.141 7.507 -0.366 RESID 83 (D): N 118.733 118.733 120.708 -1.975 RESID 83 (D): HA 4.332 4.332 4.298 0.034 RESID 83 (D): C 178.674 178.674 178.117 0.557 RESID 83 (D): CA 56.443 56.443 57.646 -1.203 RESID 83 (D): CB 36.829 36.829 40.813 -3.984 RESID 83 (D): H 8.385 8.385 8.567 -0.182 RESID 84 (L): N 121.026 121.026 118.848 2.178 RESID 84 (L): HA 3.979 3.979 3.793 0.186 RESID 84 (L): C 178.796 178.796 178.599 0.197 RESID 84 (L): CA 57.522 57.522 56.926 0.596 RESID 84 (L): CB 42.495 42.495 41.496 0.999 RESID 84 (L): H 7.770 7.770 7.409 0.361 RESID 85 (A): N 121.525 121.525 122.401 -0.876 RESID 85 (A): HA 3.661 3.661 3.921 -0.260 RESID 85 (A): C 179.322 179.322 179.153 0.169 RESID 85 (A): CA 55.841 55.841 55.178 0.662 RESID 85 (A): CB 18.927 18.927 18.127 0.800 RESID 85 (A): H 8.126 8.126 7.546 0.580 RESID 86 (D): N 115.349 115.349 118.507 -3.158 RESID 86 (D): HA 4.273 4.273 4.363 -0.090 RESID 86 (D): C 178.463 178.463 178.698 -0.235 RESID 86 (D): CA 55.711 55.711 57.393 -1.682 RESID 86 (D): CB 37.162 37.162 40.974 -3.812 RESID 86 (D): H 8.410 8.410 8.400 0.010 RESID 87 (E): N 122.529 122.529 118.102 4.427 RESID 87 (E): HA 4.036 4.036 4.166 -0.130 RESID 87 (E): C 178.508 178.508 178.809 -0.301 RESID 87 (E): CA 59.354 59.354 59.172 0.182 RESID 87 (E): CB 28.273 28.273 29.562 -1.289 RESID 87 (E): H 8.012 8.012 7.987 0.025 RESID 88 (V): N 119.148 119.148 119.366 -0.218 RESID 88 (V): HA 3.330 3.330 4.105 -0.775 RESID 88 (V): C 177.240 177.240 177.476 -0.236 RESID 88 (V): CA 67.249 67.249 65.167 2.082 RESID 88 (V): CB 31.529 31.529 32.219 -0.690 RESID 88 (V): H 8.291 8.291 7.511 0.780 RESID 89 (A): N 120.709 120.709 122.814 -2.105 RESID 89 (A): HA 3.915 3.915 4.007 -0.092 RESID 89 (A): C 180.186 180.186 179.795 0.391 RESID 89 (A): CA 56.059 56.059 55.642 0.417 RESID 89 (A): CB 18.235 18.235 18.277 -0.042 RESID 89 (A): H 8.548 8.548 8.668 -0.120 RESID 90 (S): N 113.035 113.035 113.720 -0.685 RESID 90 (S): HA 4.047 4.047 4.169 -0.122 RESID 90 (S): C 177.564 177.564 176.554 1.010 RESID 90 (S): CA 61.771 61.771 61.840 -0.069 RESID 90 (S): CB 62.907 62.907 62.989 -0.082 RESID 90 (S): H 7.969 7.969 8.211 -0.242 RESID 91 (V): N 123.417 123.417 123.763 -0.346 RESID 91 (V): HA 3.347 3.347 3.498 -0.151 RESID 91 (V): C 178.428 178.428 177.717 0.711 RESID 91 (V): CA 66.129 66.129 66.387 -0.258 RESID 91 (V): CB 31.771 31.771 31.573 0.198 RESID 91 (V): H 7.713 7.713 7.428 0.285 RESID 92 (Y): N 121.458 121.458 120.352 1.106 RESID 92 (Y): HA 4.191 4.191 4.388 -0.197 RESID 92 (Y): CA 60.994 60.994 59.925 1.069 RESID 92 (Y): CB 38.985 38.985 38.798 0.187 RESID 92 (Y): H 8.395 8.395 8.288 0.107 RESID 93 (Q): N 115.549 115.549 117.662 -2.113 RESID 93 (Q): HA 3.711 3.711 4.018 -0.307 RESID 93 (Q): CA 58.094 58.094 57.804 0.290 RESID 93 (Q): CB 28.298 28.298 28.985 -0.687 RESID 93 (Q): H 8.167 8.167 7.744 0.423 RESID 94 (S): N 115.923 115.923 115.946 -0.023 RESID 94 (S): HA 4.096 4.096 4.133 -0.037 RESID 94 (S): CA 60.971 60.971 60.691 0.280 RESID 94 (S): CB 62.635 62.635 63.581 -0.946 RESID 94 (S): H 7.642 7.642 7.359 0.283 RESID 95 (Y): N 119.565 119.565 121.929 -2.364 RESID 95 (Y): HA 4.759 4.759 4.429 0.330 RESID 95 (Y): C 175.334 175.334 173.889 1.445 RESID 95 (Y): CA 57.698 57.698 57.695 0.003 RESID 95 (Y): CB 39.319 39.319 37.454 1.865 RESID 95 (Y): H 7.069 7.069 7.966 -0.897 RESID 96 (Q): N 119.872 119.872 121.121 -1.249 RESID 96 (Q): HA 4.365 4.365 4.554 -0.189 RESID 96 (Q): C 173.612 173.612 173.776 -0.164 RESID 96 (Q): CA 54.336 54.336 54.260 0.076 RESID 96 (Q): CB 28.494 28.494 28.522 -0.028 RESID 96 (Q): H 7.409 7.409 7.876 -0.467 RESID 97 (P): HA 4.318 4.318 4.441 -0.123 RESID 97 (P): CA 63.014 63.014 63.642 -0.627 RESID 97 (P): CB 32.098 32.098 32.270 -0.173 RESID 98 (R): N 121.759 121.759 119.349 2.410 RESID 98 (R): HA 4.342 4.342 4.749 -0.407 RESID 98 (R): C 176.848 176.848 175.381 1.467 RESID 98 (R): CA 56.221 56.221 54.626 1.595 RESID 98 (R): CB 31.087 31.087 30.891 0.196 RESID 98 (R): H 8.423 8.423 7.778 0.645 RESID 99 (T): N 115.292 115.292 113.755 1.537 RESID 99 (T): HA 4.323 4.323 4.491 -0.168 RESID 99 (T): C 174.350 174.350 173.568 0.782 RESID 99 (T): CA 61.906 61.906 61.175 0.731 RESID 99 (T): CB 70.180 70.180 69.627 0.553 RESID 99 (T): H 8.179 8.179 8.348 -0.169 N HA C CA CB H RESID 1 (M): 5.920 -0.072 1.549 1.696 -1.744 0.598 RESID 2 (P): ----- -0.454 ----- ----- 1.357 ----- RESID 3 (F): -3.990 -0.284 ----- 1.509 -1.640 -1.123 RESID 4 (A): -1.184 -0.321 2.128 -0.255 1.233 -0.432 RESID 5 (E): 0.441 -0.064 -0.117 -0.043 0.014 -0.305 RESID 6 (D): 1.799 ----- 0.910 -0.087 -1.576 -0.036 RESID 7 (K): -0.790 -0.142 0.992 0.178 0.378 0.058 RESID 8 (T): 2.120 -0.115 ----- 1.756 -1.386 0.006 RESID 9 (Y): 0.161 0.195 -0.206 -0.327 -0.478 0.018 RESID 10 (K): 0.579 -0.098 0.332 1.129 -0.138 0.235 RESID 11 (Y): 0.258 -0.221 0.461 0.983 -0.772 0.297 RESID 12 (I): 2.682 -0.872 -0.131 2.100 1.362 -0.450 RESID 13 (C): -2.146 -0.255 2.430 2.933 -0.041 0.069 RESID 14 (R): 1.237 -0.069 -0.362 -0.562 -0.193 0.145 RESID 15 (N): 0.559 0.098 ----- -0.355 0.573 0.053 RESID 16 (F): -0.794 -0.121 1.170 1.544 1.220 -0.737 RESID 17 (S): -1.399 -0.112 0.287 0.819 -0.307 0.190 RESID 18 (N): -2.414 -0.301 -0.805 -0.690 -0.687 -0.305 RESID 19 (F): -0.974 -0.290 -0.896 0.375 1.097 0.453 RESID 20 (C): -2.346 -0.263 -1.011 1.550 -0.327 -0.490 RESID 21 (N): -3.326 -0.058 1.564 0.524 -0.066 0.415 RESID 22 (V): 1.925 -0.735 0.270 3.212 -4.647 0.097 RESID 23 (D): 4.425 ----- ----- -1.772 -2.845 0.056 RESID 24 (V): 3.858 -0.514 -0.420 1.369 -0.116 0.197 RESID 25 (V): -0.956 -0.223 1.157 1.026 0.341 0.491 RESID 26 (E): -1.607 0.005 -1.188 -0.746 -0.757 -0.310 RESID 27 (I): -6.256 0.437 ----- -1.945 1.470 0.415 RESID 28 (L): 1.534 -0.156 -1.251 -0.530 0.697 -0.534 RESID 29 (P): ----- -0.065 ----- ----- 0.286 ----- RESID 30 (Y): -1.320 0.041 -1.532 -1.317 0.109 0.274 RESID 31 (L): -0.473 0.118 -1.607 -0.218 -0.335 0.116 RESID 32 (P): ----- -0.120 ----- ----- -0.438 ----- RESID 33 (C): -6.334 -0.133 0.868 -2.893 2.052 -1.877 RESID 34 (L): 4.101 -0.033 0.782 0.190 -2.522 0.356 RESID 35 (T): -3.093 -0.063 -0.378 -0.642 1.311 0.361 RESID 36 (A): -1.911 -0.362 0.555 0.822 -0.635 0.120 RESID 37 (R): -1.887 -0.142 1.133 1.008 1.090 -0.685 RESID 38 (D): 0.625 -0.132 0.410 -0.719 0.916 -0.725 RESID 39 (Q): -0.428 -0.310 -0.196 1.743 -0.994 0.307 RESID 40 (D): -2.546 -0.070 0.207 -1.069 -2.781 0.135 RESID 41 (R): 1.462 0.077 0.776 -0.114 0.068 -0.092 RESID 42 (L): 1.303 -0.054 0.115 0.358 0.517 0.434 RESID 43 (R): 0.301 -0.135 0.260 1.069 0.313 -0.110 RESID 44 (A): -0.160 0.001 1.316 -0.004 -0.007 -0.674 RESID 45 (T): -0.484 -0.072 ----- -1.034 0.564 -0.206 RESID 46 (C): 2.776 -0.408 1.671 0.341 -0.874 -0.153 RESID 47 (T): -0.511 -0.151 ----- -0.039 0.330 -0.071 RESID 48 (L): -1.055 0.066 ----- -0.027 1.231 -0.687 RESID 49 (S): 0.385 0.133 0.892 0.932 0.416 0.632 RESID 50 (G): 2.014 ----- 1.896 -0.081 ----- 0.355 RESID 51 (N): 1.478 -0.178 -0.575 3.685 2.990 0.085 RESID 52 (R): 0.161 0.005 1.626 1.380 0.261 0.220 RESID 53 (D): -1.865 -0.089 0.631 -1.159 -2.092 0.534 RESID 54 (T): -1.757 -0.473 ----- 1.708 -1.950 0.030 RESID 55 (L): 3.912 -0.235 -0.284 -0.080 0.419 0.684 RESID 56 (W): -3.538 -0.459 1.095 0.500 -0.234 -0.182 RESID 57 (H): -1.923 0.103 -0.102 -1.551 -1.846 -0.366 RESID 58 (L): 1.623 -0.048 0.722 0.707 -0.455 0.539 RESID 59 (F): 0.801 0.348 -0.913 -1.241 -0.360 0.261 RESID 60 (N): -1.492 -0.105 0.027 0.454 0.842 -0.454 RESID 61 (T): -0.443 -0.415 ----- 1.093 -0.070 -0.026 RESID 62 (L): -1.773 -0.618 -0.927 0.771 0.942 0.029 RESID 63 (Q): -6.383 -0.726 -1.920 -0.950 -1.832 -0.999 RESID 64 (R): -2.618 0.035 -0.446 -1.435 0.164 -0.654 RESID 65 (R): 0.337 0.134 -0.560 -1.450 -0.876 0.316 RESID 66 (P): ----- 0.008 ----- ----- -0.326 ----- RESID 67 (G): -0.574 ----- 1.495 0.883 ----- 0.442 RESID 68 (W): -0.398 -0.509 1.168 2.648 0.741 -0.187 RESID 69 (V): -0.212 -0.610 0.617 1.396 0.067 -0.783 RESID 70 (E): -2.754 -0.159 1.537 -0.508 -1.330 -1.199 RESID 71 (Y): -1.259 0.110 0.477 0.752 -0.076 -0.375 RESID 72 (F): 0.329 0.194 ----- -0.085 0.698 0.895 RESID 73 (I): -0.232 -0.264 -0.066 1.587 1.455 0.106 RESID 74 (A): -0.307 -0.030 2.005 0.885 0.203 -0.486 RESID 75 (A): 1.484 0.028 0.263 0.424 0.917 1.048 RESID 76 (L): -1.503 -0.400 0.937 0.946 1.189 0.694 RESID 77 (R): -1.328 -0.560 1.890 1.801 -0.763 0.136 RESID 78 (G): 4.211 ----- -0.606 0.029 ----- 0.456 RESID 79 (C): -1.555 -0.369 -1.597 2.843 0.207 -0.591 RESID 80 (E): -4.395 -0.219 0.175 -0.307 -2.461 -0.107 RESID 81 (L): 3.598 0.256 ----- -0.878 -1.051 0.005 RESID 82 (V): -3.039 -0.486 ----- 1.043 0.313 -0.366 RESID 83 (D): -1.975 0.034 0.557 -1.203 -3.984 -0.182 RESID 84 (L): 2.178 0.186 0.197 0.596 0.999 0.361 RESID 85 (A): -0.876 -0.260 0.169 0.662 0.800 0.580 RESID 86 (D): -3.158 -0.090 -0.235 -1.682 -3.812 0.010 RESID 87 (E): 4.427 -0.130 -0.301 0.182 -1.289 0.025 RESID 88 (V): -0.218 -0.775 -0.236 2.082 -0.690 0.780 RESID 89 (A): -2.105 -0.092 0.391 0.417 -0.042 -0.120 RESID 90 (S): -0.685 -0.122 1.010 -0.069 -0.082 -0.242 RESID 91 (V): -0.346 -0.151 0.711 -0.258 0.198 0.285 RESID 92 (Y): 1.106 -0.197 ----- 1.069 0.187 0.107 RESID 93 (Q): -2.113 -0.307 ----- 0.290 -0.687 0.423 RESID 94 (S): -0.023 -0.037 ----- 0.280 -0.946 0.283 RESID 95 (Y): -2.364 0.330 1.445 0.003 1.865 -0.897 RESID 96 (Q): -1.249 -0.189 -0.164 0.076 -0.028 -0.467 RESID 97 (P): ----- -0.123 ----- -0.627 -0.173 ----- RESID 98 (R): 2.410 -0.407 1.467 1.595 0.196 0.645 RESID 99 (T): 1.537 -0.168 0.782 0.731 0.553 -0.169 DATA CS_STAT_INFO N RMS: 2.372 ppm Count: 95 Average Difference: 0.379 +/- 2.354 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 101 Average Difference: 0.143 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 79 Average Difference: -0.342 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 96 Average Difference: -0.346 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 97 Average Difference: 0.161 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 95 Average Difference: 0.020 +/- 0.494 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 117.924 -2.231 RESID 0 (S): HA 4.531 4.531 4.734 -0.203 RESID 0 (S): C 174.557 174.557 173.774 0.783 RESID 0 (S): CA 58.478 58.478 58.222 0.256 RESID 0 (S): CB 64.380 64.380 64.182 0.198 RESID 0 (S): H 8.631 8.631 8.525 0.106 RESID 1 (M): N 123.111 123.111 121.943 1.168 RESID 1 (M): HA 4.728 4.728 4.842 -0.114 RESID 1 (M): C 174.846 174.846 174.085 0.761 RESID 1 (M): CA 55.655 55.655 52.781 2.874 RESID 1 (M): CB 32.035 32.035 33.029 -0.994 RESID 1 (M): H 8.641 8.641 8.485 0.156 RESID 2 (P): HA 4.477 4.477 5.211 -0.734 RESID 2 (P): CB 32.000 32.000 30.669 1.331 RESID 3 (F): N 121.126 121.126 126.050 -4.924 RESID 3 (F): HA 4.366 4.366 4.462 -0.096 RESID 3 (F): CA 60.862 60.862 60.196 0.666 RESID 3 (F): CB 39.368 39.368 40.647 -1.279 RESID 3 (F): H 8.177 8.177 8.262 -0.085 RESID 4 (A): N 121.170 121.170 121.280 -0.110 RESID 4 (A): HA 3.835 3.835 4.058 -0.223 RESID 4 (A): C 181.522 181.522 178.971 2.551 RESID 4 (A): CA 55.454 55.454 55.351 0.103 RESID 4 (A): CB 19.436 19.436 18.260 1.176 RESID 4 (A): H 8.444 8.444 8.972 -0.528 RESID 5 (E): N 118.932 118.932 118.969 -0.037 RESID 5 (E): HA 3.855 3.855 3.960 -0.105 RESID 5 (E): C 177.971 177.971 178.022 -0.051 RESID 5 (E): CA 60.631 60.631 59.949 0.682 RESID 5 (E): CB 28.761 28.761 28.679 0.082 RESID 5 (E): H 8.454 8.454 8.623 -0.169 RESID 6 (D): N 120.471 120.471 119.261 1.210 RESID 6 (D): C 178.885 178.885 177.952 0.933 RESID 6 (D): CA 57.072 57.072 57.463 -0.391 RESID 6 (D): CB 39.132 39.132 40.533 -1.401 RESID 6 (D): H 8.316 8.316 8.461 -0.145 RESID 7 (K): N 118.335 118.335 118.684 -0.349 RESID 7 (K): HA 3.690 3.690 3.873 -0.183 RESID 7 (K): C 180.080 180.080 179.137 0.943 RESID 7 (K): CA 58.720 58.720 58.356 0.364 RESID 7 (K): CB 31.794 31.794 31.160 0.634 RESID 7 (K): H 8.249 8.249 7.433 0.816 RESID 8 (T): N 119.222 119.222 117.321 1.901 RESID 8 (T): HA 3.975 3.975 4.034 -0.059 RESID 8 (T): CA 68.453 68.453 67.282 1.171 RESID 8 (T): CB 67.387 67.387 68.652 -1.265 RESID 8 (T): H 7.897 7.897 8.033 -0.136 RESID 9 (Y): N 123.054 123.054 122.669 0.385 RESID 9 (Y): HA 4.253 4.253 4.048 0.205 RESID 9 (Y): C 177.441 177.441 177.011 0.430 RESID 9 (Y): CA 61.898 61.898 61.977 -0.079 RESID 9 (Y): CB 37.849 37.849 38.507 -0.658 RESID 9 (Y): H 8.605 8.605 8.331 0.274 RESID 10 (K): N 118.366 118.366 116.401 1.965 RESID 10 (K): HA 3.594 3.594 3.856 -0.262 RESID 10 (K): C 178.885 178.885 178.398 0.487 RESID 10 (K): CA 60.044 60.044 58.139 1.905 RESID 10 (K): CB 32.045 32.045 31.776 0.269 RESID 10 (K): H 8.066 8.066 8.021 0.045 RESID 11 (Y): N 120.539 120.539 119.364 1.175 RESID 11 (Y): HA 3.990 3.990 4.353 -0.363 RESID 11 (Y): C 178.233 178.233 177.905 0.328 RESID 11 (Y): CA 62.528 62.528 61.057 1.471 RESID 11 (Y): CB 38.363 38.363 39.770 -1.407 RESID 11 (Y): H 7.875 7.875 7.495 0.380 RESID 12 (I): N 121.893 121.893 120.427 1.466 RESID 12 (I): HA 3.096 3.096 3.943 -0.847 RESID 12 (I): C 177.015 177.015 177.476 -0.461 RESID 12 (I): CA 65.763 65.763 63.243 2.520 RESID 12 (I): CB 37.552 37.552 36.208 1.344 RESID 12 (I): H 8.154 8.154 8.661 -0.507 RESID 13 (C): N 113.894 113.894 117.646 -3.752 RESID 13 (C): HA 3.887 3.887 3.821 0.066 RESID 13 (C): C 178.288 178.288 176.286 2.002 RESID 13 (C): CA 64.337 64.337 61.962 2.375 RESID 13 (C): CB 27.005 27.005 26.491 0.514 RESID 13 (C): H 7.551 7.551 7.904 -0.353 RESID 14 (R): N 119.228 119.228 119.709 -0.481 RESID 14 (R): HA 4.070 4.070 4.122 -0.052 RESID 14 (R): C 177.127 177.127 177.409 -0.282 RESID 14 (R): CA 58.494 58.494 58.892 -0.398 RESID 14 (R): CB 30.422 30.422 30.455 -0.033 RESID 14 (R): H 7.991 7.991 7.685 0.306 RESID 15 (N): N 117.367 117.367 115.720 1.647 RESID 15 (N): HA 4.969 4.969 4.852 0.117 RESID 15 (N): CA 52.763 52.763 53.322 -0.559 RESID 15 (N): CB 38.585 38.585 37.934 0.651 RESID 15 (N): H 7.643 7.643 7.672 -0.029 RESID 16 (F): N 122.356 122.356 123.501 -1.145 RESID 16 (F): HA 4.216 4.216 4.227 -0.011 RESID 16 (F): C 178.084 178.084 177.019 1.065 RESID 16 (F): CA 63.177 63.177 61.695 1.482 RESID 16 (F): CB 40.589 40.589 39.137 1.452 RESID 16 (F): H 6.992 6.992 7.924 -0.932 RESID 17 (S): N 112.937 112.937 114.562 -1.625 RESID 17 (S): HA 4.199 4.199 4.131 0.068 RESID 17 (S): C 176.726 176.726 176.813 -0.087 RESID 17 (S): CA 62.052 62.052 60.654 1.398 RESID 17 (S): CB 62.552 62.552 62.680 -0.128 RESID 17 (S): H 8.840 8.840 8.733 0.107 RESID 18 (N): N 118.809 118.809 120.938 -2.129 RESID 18 (N): HA 4.358 4.358 4.523 -0.165 RESID 18 (N): C 175.967 175.967 177.418 -1.451 RESID 18 (N): CA 54.910 54.910 55.844 -0.934 RESID 18 (N): CB 37.828 37.828 38.229 -0.401 RESID 18 (N): H 8.130 8.130 8.184 -0.054 RESID 19 (F): N 115.750 115.750 117.891 -2.141 RESID 19 (F): HA 4.285 4.285 4.616 -0.331 RESID 19 (F): C 175.370 175.370 176.755 -1.385 RESID 19 (F): CA 58.862 58.862 59.660 -0.798 RESID 19 (F): CB 39.878 39.878 38.666 1.212 RESID 19 (F): H 8.062 8.062 7.604 0.458 RESID 20 (C): N 113.958 113.958 116.702 -2.744 RESID 20 (C): HA 3.943 3.943 4.660 -0.717 RESID 20 (C): C 173.823 173.823 175.299 -1.476 RESID 20 (C): CA 61.788 61.788 59.496 2.292 RESID 20 (C): CB 27.383 27.383 26.708 0.675 RESID 20 (C): H 6.850 6.850 7.471 -0.621 RESID 21 (N): N 116.691 116.691 116.803 -0.112 RESID 21 (N): HA 4.744 4.744 4.723 0.021 RESID 21 (N): C 175.299 175.299 174.821 0.478 RESID 21 (N): CA 53.290 53.290 53.067 0.223 RESID 21 (N): CB 38.313 38.313 39.514 -1.201 RESID 21 (N): H 8.251 8.251 7.517 0.734 RESID 22 (V): N 122.431 122.431 119.122 3.309 RESID 22 (V): HA 3.550 3.550 4.124 -0.574 RESID 22 (V): C 174.034 174.034 174.419 -0.385 RESID 22 (V): CA 63.937 63.937 60.450 3.487 RESID 22 (V): CB 31.523 31.523 33.617 -2.095 RESID 22 (V): H 7.573 7.573 7.364 0.209 RESID 23 (D): N 127.219 127.219 121.197 6.022 RESID 23 (D): CA 52.186 52.186 53.890 -1.704 RESID 23 (D): CB 38.793 38.793 41.946 -3.153 RESID 23 (D): H 8.687 8.687 8.433 0.254 RESID 24 (V): N 127.835 127.835 121.456 6.379 RESID 24 (V): HA 3.293 3.293 4.184 -0.891 RESID 24 (V): C 176.867 176.867 177.144 -0.277 RESID 24 (V): CA 67.163 67.163 63.490 3.673 RESID 24 (V): CB 32.015 32.015 32.677 -0.662 RESID 24 (V): H 9.409 9.409 8.671 0.738 RESID 25 (V): N 114.324 114.324 117.116 -2.792 RESID 25 (V): HA 3.519 3.519 3.977 -0.458 RESID 25 (V): C 178.006 178.006 178.278 -0.272 RESID 25 (V): CA 66.688 66.688 65.188 1.500 RESID 25 (V): CB 31.532 31.532 30.826 0.706 RESID 25 (V): H 8.038 8.038 8.018 0.020 RESID 26 (E): N 117.009 117.009 119.622 -2.613 RESID 26 (E): HA 4.091 4.091 4.212 -0.121 RESID 26 (E): C 177.303 177.303 177.566 -0.263 RESID 26 (E): CA 57.432 57.432 58.517 -1.085 RESID 26 (E): CB 28.965 28.965 29.311 -0.345 RESID 26 (E): H 7.220 7.220 8.951 -1.731 RESID 27 (I): N 114.080 114.080 118.151 -4.071 RESID 27 (I): HA 4.361 4.361 3.973 0.388 RESID 27 (I): CA 62.732 62.732 62.996 -0.264 RESID 27 (I): CB 39.591 39.591 38.758 0.833 RESID 27 (I): H 7.647 7.647 7.225 0.422 RESID 28 (L): N 121.867 121.867 121.272 0.595 RESID 28 (L): HA 3.937 3.937 4.401 -0.464 RESID 28 (L): C 175.756 175.756 176.983 -1.227 RESID 28 (L): CA 59.967 59.967 59.709 0.258 RESID 28 (L): CB 39.513 39.513 39.211 0.302 RESID 28 (L): H 7.434 7.434 7.483 -0.049 RESID 29 (P): HA 4.210 4.210 4.334 -0.124 RESID 29 (P): CB 31.310 31.310 31.067 0.243 RESID 30 (Y): N 113.832 113.832 115.962 -2.130 RESID 30 (Y): HA 4.502 4.502 4.534 -0.032 RESID 30 (Y): C 174.386 174.386 175.115 -0.729 RESID 30 (Y): CA 57.694 57.694 59.587 -1.893 RESID 30 (Y): CB 39.099 39.099 39.740 -0.641 RESID 30 (Y): H 7.628 7.628 7.656 -0.028 RESID 31 (L): N 118.331 118.331 120.043 -1.712 RESID 31 (L): HA 4.877 4.877 4.877 0.000 RESID 31 (L): C 173.849 173.849 175.373 -1.524 RESID 31 (L): CA 51.692 51.692 51.724 -0.032 RESID 31 (L): CB 42.802 42.802 42.489 0.313 RESID 31 (L): H 7.619 7.619 7.347 0.272 RESID 32 (P): HA 4.355 4.355 4.567 -0.212 RESID 32 (P): CB 31.410 31.410 31.846 -0.436 RESID 33 (C): N 110.978 110.978 116.938 -5.960 RESID 33 (C): HA 4.341 4.341 4.020 0.321 RESID 33 (C): C 174.139 174.139 174.539 -0.400 RESID 33 (C): CA 56.212 56.212 58.966 -2.754 RESID 33 (C): CB 28.922 28.922 27.271 1.651 RESID 33 (C): H 6.414 6.414 7.816 -1.402 RESID 34 (L): N 123.111 123.111 120.840 2.271 RESID 34 (L): HA 4.606 4.606 4.374 0.232 RESID 34 (L): C 176.646 176.646 177.070 -0.424 RESID 34 (L): CA 53.891 53.891 54.328 -0.437 RESID 34 (L): CB 42.691 42.691 42.933 -0.242 RESID 34 (L): H 7.550 7.550 7.362 0.188 RESID 35 (T): N 113.831 113.831 116.185 -2.354 RESID 35 (T): HA 4.205 4.205 4.336 -0.131 RESID 35 (T): C 175.324 175.324 175.850 -0.526 RESID 35 (T): CA 61.200 61.200 61.481 -0.281 RESID 35 (T): CB 71.318 71.318 70.111 1.207 RESID 35 (T): H 8.586 8.586 8.156 0.430 RESID 36 (A): N 124.128 124.128 126.946 -2.818 RESID 36 (A): HA 3.924 3.924 3.986 -0.062 RESID 36 (A): C 180.397 180.397 179.907 0.490 RESID 36 (A): CA 55.920 55.920 55.254 0.666 RESID 36 (A): CB 17.803 17.803 18.768 -0.965 RESID 36 (A): H 8.836 8.836 8.796 0.040 RESID 37 (R): N 116.793 116.793 119.144 -2.351 RESID 37 (R): HA 3.986 3.986 4.049 -0.063 RESID 37 (R): C 179.272 179.272 178.115 1.157 RESID 37 (R): CA 59.232 59.232 59.077 0.155 RESID 37 (R): CB 29.905 29.905 29.499 0.406 RESID 37 (R): H 8.060 8.060 8.470 -0.410 RESID 38 (D): N 120.030 120.030 117.742 2.288 RESID 38 (D): HA 4.248 4.248 4.361 -0.113 RESID 38 (D): C 178.885 178.885 178.551 0.334 RESID 38 (D): CA 57.187 57.187 58.183 -0.996 RESID 38 (D): CB 40.933 40.933 40.446 0.487 RESID 38 (D): H 7.782 7.782 7.651 0.131 RESID 39 (Q): N 118.223 118.223 117.852 0.371 RESID 39 (Q): HA 3.665 3.665 4.062 -0.397 RESID 39 (Q): C 178.041 178.041 178.140 -0.099 RESID 39 (Q): CA 60.601 60.601 58.220 2.381 RESID 39 (Q): CB 27.797 27.797 28.733 -0.936 RESID 39 (Q): H 8.476 8.476 7.982 0.494 RESID 40 (D): N 117.908 117.908 120.740 -2.832 RESID 40 (D): HA 4.253 4.253 4.354 -0.101 RESID 40 (D): C 178.639 178.639 178.162 0.477 RESID 40 (D): CA 56.400 56.400 57.846 -1.446 RESID 40 (D): CB 38.028 38.028 40.820 -2.792 RESID 40 (D): H 8.386 8.386 8.329 0.057 RESID 41 (R): N 120.990 120.990 119.005 1.985 RESID 41 (R): HA 4.042 4.042 4.076 -0.034 RESID 41 (R): C 179.795 179.795 178.625 1.170 RESID 41 (R): CA 59.445 59.445 58.306 1.139 RESID 41 (R): CB 30.258 30.258 29.596 0.662 RESID 41 (R): H 8.130 8.130 7.487 0.643 RESID 42 (L): N 121.219 121.219 120.556 0.663 RESID 42 (L): HA 3.935 3.935 4.126 -0.191 RESID 42 (L): C 178.850 178.850 179.072 -0.222 RESID 42 (L): CA 58.267 58.267 57.900 0.367 RESID 42 (L): CB 42.033 42.033 41.441 0.592 RESID 42 (L): H 8.179 8.179 7.460 0.719 RESID 43 (R): N 119.310 119.310 119.659 -0.349 RESID 43 (R): HA 3.724 3.724 3.925 -0.201 RESID 43 (R): C 179.099 179.099 178.547 0.552 RESID 43 (R): CA 60.814 60.814 59.599 1.215 RESID 43 (R): CB 30.179 30.179 30.215 -0.036 RESID 43 (R): H 8.296 8.296 8.492 -0.196 RESID 44 (A): N 121.305 121.305 120.447 0.858 RESID 44 (A): HA 4.103 4.103 4.204 -0.101 RESID 44 (A): C 180.924 180.924 180.119 0.805 RESID 44 (A): CA 55.225 55.225 54.997 0.228 RESID 44 (A): CB 18.096 18.096 18.314 -0.218 RESID 44 (A): H 7.774 7.774 8.271 -0.497 RESID 45 (T): N 115.017 115.017 115.094 -0.077 RESID 45 (T): HA 3.879 3.879 4.099 -0.220 RESID 45 (T): CA 66.327 66.327 66.366 -0.039 RESID 45 (T): CB 68.809 68.809 68.231 0.578 RESID 45 (T): H 8.167 8.167 8.026 0.141 RESID 46 (C): N 123.609 123.609 120.302 3.307 RESID 46 (C): HA 4.019 4.019 4.559 -0.540 RESID 46 (C): C 178.077 178.077 176.327 1.750 RESID 46 (C): CA 62.945 62.945 63.175 -0.230 RESID 46 (C): CB 26.139 26.139 26.995 -0.856 RESID 46 (C): H 8.084 8.084 8.308 -0.224 RESID 47 (T): N 115.520 115.520 113.626 1.894 RESID 47 (T): HA 3.915 3.915 4.253 -0.338 RESID 47 (T): CA 66.063 66.063 64.231 1.832 RESID 47 (T): CB 69.245 69.245 68.545 0.700 RESID 47 (T): H 7.735 7.735 7.643 0.092 RESID 48 (L): N 120.099 120.099 119.950 0.149 RESID 48 (L): HA 4.226 4.226 4.530 -0.304 RESID 48 (L): CA 57.563 57.563 56.223 1.340 RESID 48 (L): CB 43.625 43.625 43.153 0.472 RESID 48 (L): H 7.464 7.464 7.459 0.005 RESID 49 (S): N 111.979 111.979 111.227 0.752 RESID 49 (S): HA 4.661 4.661 4.555 0.106 RESID 49 (S): C 175.581 175.581 174.650 0.931 RESID 49 (S): CA 59.590 59.590 59.131 0.459 RESID 49 (S): CB 65.335 65.335 65.633 -0.298 RESID 49 (S): H 8.781 8.781 8.350 0.431 RESID 50 (G): N 110.194 110.194 110.240 -0.046 RESID 50 (G): C 175.123 175.123 174.191 0.932 RESID 50 (G): CA 44.902 44.902 45.568 -0.666 RESID 50 (G): H 7.955 7.955 7.797 0.158 RESID 51 (N): N 121.050 121.050 122.407 -1.357 RESID 51 (N): HA 4.250 4.250 4.575 -0.325 RESID 51 (N): C 176.403 176.403 176.936 -0.533 RESID 51 (N): CA 59.303 59.303 54.562 4.741 RESID 51 (N): CB 41.599 41.599 38.710 2.889 RESID 51 (N): H 8.898 8.898 8.628 0.270 RESID 52 (R): N 119.825 119.825 121.213 -1.388 RESID 52 (R): HA 4.038 4.038 4.030 0.008 RESID 52 (R): C 178.850 178.850 177.888 0.962 RESID 52 (R): CA 61.064 61.064 60.155 0.909 RESID 52 (R): CB 30.023 30.023 29.951 0.072 RESID 52 (R): H 8.696 8.696 8.707 -0.011 RESID 53 (D): N 116.032 116.032 117.361 -1.329 RESID 53 (D): HA 4.546 4.546 4.473 0.073 RESID 53 (D): C 178.996 178.996 178.471 0.525 RESID 53 (D): CA 56.079 56.079 57.462 -1.383 RESID 53 (D): CB 38.371 38.371 40.367 -1.996 RESID 53 (D): H 9.036 9.036 8.771 0.265 RESID 54 (T): N 115.848 115.848 118.477 -2.629 RESID 54 (T): HA 3.746 3.746 4.128 -0.382 RESID 54 (T): CA 67.885 67.885 66.400 1.485 RESID 54 (T): CB 66.953 66.953 68.952 -1.999 RESID 54 (T): H 7.782 7.782 7.446 0.336 RESID 55 (L): N 125.987 125.987 122.885 3.102 RESID 55 (L): HA 3.554 3.554 4.040 -0.486 RESID 55 (L): C 177.901 177.901 177.855 0.046 RESID 55 (L): CA 58.453 58.453 58.699 -0.246 RESID 55 (L): CB 41.863 41.863 41.809 0.054 RESID 55 (L): H 8.740 8.740 8.678 0.062 RESID 56 (W): N 116.672 116.672 120.603 -3.931 RESID 56 (W): HA 4.080 4.080 4.384 -0.304 RESID 56 (W): C 179.588 179.588 178.278 1.310 RESID 56 (W): CA 61.481 61.481 61.586 -0.105 RESID 56 (W): CB 29.192 29.192 29.462 -0.270 RESID 56 (W): H 7.642 7.642 8.106 -0.464 RESID 57 (H): N 115.754 115.754 117.773 -2.019 RESID 57 (H): HA 4.276 4.276 4.115 0.161 RESID 57 (H): C 177.514 177.514 177.721 -0.207 RESID 57 (H): CA 58.952 58.952 58.701 0.251 RESID 57 (H): CB 28.002 28.002 29.982 -1.980 RESID 57 (H): H 7.407 7.407 8.351 -0.944 RESID 58 (L): N 123.934 123.934 122.000 1.934 RESID 58 (L): HA 3.787 3.787 3.762 0.025 RESID 58 (L): C 178.115 178.115 177.782 0.333 RESID 58 (L): CA 58.909 58.909 58.194 0.715 RESID 58 (L): CB 40.815 40.815 41.337 -0.522 RESID 58 (L): H 8.996 8.996 8.325 0.671 RESID 59 (F): N 117.721 117.721 116.521 1.200 RESID 59 (F): HA 3.935 3.935 3.622 0.313 RESID 59 (F): C 176.987 176.987 177.936 -0.949 RESID 59 (F): CA 60.113 60.113 61.533 -1.420 RESID 59 (F): CB 36.960 36.960 37.727 -0.767 RESID 59 (F): H 8.201 8.201 8.092 0.109 RESID 60 (N): N 115.695 115.695 117.919 -2.224 RESID 60 (N): HA 3.919 3.919 4.092 -0.173 RESID 60 (N): C 176.670 176.670 177.159 -0.489 RESID 60 (N): CA 56.756 56.756 56.542 0.214 RESID 60 (N): CB 39.318 39.318 38.635 0.684 RESID 60 (N): H 7.666 7.666 8.112 -0.446 RESID 61 (T): N 115.110 115.110 116.771 -1.661 RESID 61 (T): HA 3.733 3.733 4.001 -0.268 RESID 61 (T): CA 66.319 66.319 66.198 0.121 RESID 61 (T): CB 69.174 69.174 69.045 0.129 RESID 61 (T): H 7.782 7.782 7.890 -0.108 RESID 62 (L): N 121.559 121.559 122.159 -0.600 RESID 62 (L): HA 3.489 3.489 3.829 -0.340 RESID 62 (L): C 176.600 176.600 178.176 -1.576 RESID 62 (L): CA 57.965 57.965 57.853 0.112 RESID 62 (L): CB 42.335 42.335 40.938 1.397 RESID 62 (L): H 8.362 8.362 8.367 -0.005 RESID 63 (Q): N 109.150 109.150 115.850 -6.700 RESID 63 (Q): HA 2.077 2.077 3.840 -1.763 RESID 63 (Q): C 175.194 175.194 176.734 -1.540 RESID 63 (Q): CA 56.266 56.266 57.587 -1.321 RESID 63 (Q): CB 25.694 25.694 28.066 -2.372 RESID 63 (Q): H 6.458 6.458 7.545 -1.087 RESID 64 (R): N 116.029 116.029 117.423 -1.394 RESID 64 (R): HA 4.098 4.098 4.361 -0.263 RESID 64 (R): C 176.459 176.459 175.911 0.548 RESID 64 (R): CA 56.143 56.143 55.187 0.956 RESID 64 (R): CB 30.584 30.584 30.462 0.122 RESID 64 (R): H 6.596 6.596 7.366 -0.770 RESID 65 (R): N 120.422 120.422 120.025 0.397 RESID 65 (R): HA 4.834 4.834 4.902 -0.068 RESID 65 (R): C 173.436 173.436 173.744 -0.308 RESID 65 (R): CA 51.545 51.545 51.508 0.037 RESID 65 (R): CB 28.996 28.996 30.709 -1.713 RESID 65 (R): H 7.932 7.932 7.933 -0.001 RESID 66 (P): HA 4.574 4.574 4.540 0.034 RESID 66 (P): CB 32.059 32.059 31.929 0.130 RESID 67 (G): N 111.953 111.953 111.984 -0.031 RESID 67 (G): C 177.057 177.057 176.397 0.660 RESID 67 (G): CA 46.307 46.307 45.477 0.830 RESID 67 (G): H 9.198 9.198 9.221 -0.023 RESID 68 (W): N 117.467 117.467 119.572 -2.105 RESID 68 (W): HA 4.342 4.342 4.328 0.014 RESID 68 (W): C 177.690 177.690 176.345 1.345 RESID 68 (W): CA 60.116 60.116 60.027 0.089 RESID 68 (W): CB 29.190 29.190 28.081 1.109 RESID 68 (W): H 7.647 7.647 7.732 -0.085 RESID 69 (V): N 121.482 121.482 120.385 1.097 RESID 69 (V): HA 2.637 2.637 3.190 -0.553 RESID 69 (V): C 177.993 177.993 178.039 -0.046 RESID 69 (V): CA 67.466 67.466 66.660 0.806 RESID 69 (V): CB 30.026 30.026 30.169 -0.143 RESID 69 (V): H 6.666 6.666 7.272 -0.606 RESID 70 (E): N 116.350 116.350 118.593 -2.243 RESID 70 (E): HA 3.825 3.825 3.913 -0.088 RESID 70 (E): C 180.362 180.362 178.949 1.413 RESID 70 (E): CA 59.221 59.221 59.038 0.182 RESID 70 (E): CB 27.305 27.305 29.118 -1.813 RESID 70 (E): H 7.410 7.410 7.699 -0.289 RESID 71 (Y): N 116.750 116.750 118.280 -1.530 RESID 71 (Y): HA 4.450 4.450 4.469 -0.019 RESID 71 (Y): C 178.411 178.411 177.878 0.533 RESID 71 (Y): CA 61.602 61.602 60.463 1.139 RESID 71 (Y): CB 38.355 38.355 39.101 -0.746 RESID 71 (Y): H 7.159 7.159 7.699 -0.540 RESID 72 (F): N 121.610 121.610 122.014 -0.404 RESID 72 (F): HA 4.502 4.502 4.301 0.201 RESID 72 (F): CA 60.820 60.820 61.646 -0.826 RESID 72 (F): CB 40.049 40.049 39.418 0.631 RESID 72 (F): H 9.007 9.007 8.690 0.317 RESID 73 (I): N 119.200 119.200 118.014 1.186 RESID 73 (I): HA 3.180 3.180 3.539 -0.359 RESID 73 (I): C 177.620 177.620 177.546 0.074 RESID 73 (I): CA 67.197 67.197 65.514 1.683 RESID 73 (I): CB 39.023 39.023 37.463 1.560 RESID 73 (I): H 8.644 8.644 8.756 -0.112 RESID 74 (A): N 119.624 119.624 121.328 -1.704 RESID 74 (A): HA 3.954 3.954 4.024 -0.070 RESID 74 (A): C 181.030 181.030 179.267 1.763 RESID 74 (A): CA 55.411 55.411 54.860 0.551 RESID 74 (A): CB 18.136 18.136 17.938 0.198 RESID 74 (A): H 7.476 7.476 7.966 -0.490 RESID 75 (A): N 123.625 123.625 122.394 1.231 RESID 75 (A): HA 3.838 3.838 3.759 0.079 RESID 75 (A): C 179.272 179.272 179.620 -0.348 RESID 75 (A): CA 55.102 55.102 54.853 0.249 RESID 75 (A): CB 19.593 19.593 18.259 1.333 RESID 75 (A): H 8.524 8.524 7.596 0.928 RESID 76 (L): N 118.114 118.114 120.010 -1.896 RESID 76 (L): HA 3.672 3.672 3.960 -0.288 RESID 76 (L): C 180.001 180.001 178.942 1.059 RESID 76 (L): CA 58.256 58.256 57.306 0.950 RESID 76 (L): CB 41.619 41.619 40.240 1.379 RESID 76 (L): H 8.153 8.153 7.532 0.621 RESID 77 (R): N 117.830 117.830 119.291 -1.461 RESID 77 (R): HA 3.447 3.447 3.987 -0.540 RESID 77 (R): C 180.889 180.889 179.343 1.546 RESID 77 (R): CA 61.066 61.066 59.415 1.651 RESID 77 (R): CB 29.197 29.197 29.996 -0.799 RESID 77 (R): H 7.945 7.945 7.837 0.108 RESID 78 (G): N 110.202 110.202 106.741 3.461 RESID 78 (G): C 174.807 174.807 175.316 -0.509 RESID 78 (G): CA 46.560 46.560 46.415 0.145 RESID 78 (G): H 8.269 8.269 8.341 -0.072 RESID 79 (C): N 115.567 115.567 116.263 -0.696 RESID 79 (C): HA 4.389 4.389 4.440 -0.051 RESID 79 (C): C 173.025 173.025 174.573 -1.548 RESID 79 (C): CA 59.957 59.957 57.461 2.496 RESID 79 (C): CB 27.805 27.805 25.948 1.857 RESID 79 (C): H 7.132 7.132 7.512 -0.380 RESID 80 (E): N 111.759 111.759 115.986 -4.227 RESID 80 (E): HA 3.733 3.733 3.906 -0.173 RESID 80 (E): C 175.827 175.827 175.140 0.687 RESID 80 (E): CA 57.467 57.467 57.890 -0.423 RESID 80 (E): CB 24.717 24.717 26.640 -1.923 RESID 80 (E): H 7.772 7.772 7.911 -0.139 RESID 81 (L): N 124.692 124.692 119.625 5.067 RESID 81 (L): HA 4.691 4.691 4.576 0.115 RESID 81 (L): CA 52.955 52.955 53.548 -0.593 RESID 81 (L): CB 39.391 39.391 41.682 -2.291 RESID 81 (L): H 8.167 8.167 8.067 0.100 RESID 82 (V): N 118.320 118.320 119.772 -1.452 RESID 82 (V): HA 3.177 3.177 3.596 -0.419 RESID 82 (V): CA 66.710 66.710 66.401 0.309 RESID 82 (V): CB 31.948 31.948 31.719 0.229 RESID 82 (V): H 7.141 7.141 7.420 -0.279 RESID 83 (D): N 118.733 118.733 119.247 -0.514 RESID 83 (D): HA 4.332 4.332 4.360 -0.028 RESID 83 (D): C 178.674 178.674 178.140 0.534 RESID 83 (D): CA 56.443 56.443 57.113 -0.670 RESID 83 (D): CB 36.829 36.829 40.760 -3.931 RESID 83 (D): H 8.385 8.385 8.510 -0.125 RESID 84 (L): N 121.026 121.026 119.332 1.694 RESID 84 (L): HA 3.979 3.979 3.970 0.009 RESID 84 (L): C 178.796 178.796 178.561 0.235 RESID 84 (L): CA 57.522 57.522 56.773 0.749 RESID 84 (L): CB 42.495 42.495 41.613 0.882 RESID 84 (L): H 7.770 7.770 7.528 0.242 RESID 85 (A): N 121.525 121.525 122.559 -1.034 RESID 85 (A): HA 3.661 3.661 3.953 -0.292 RESID 85 (A): C 179.322 179.322 179.077 0.245 RESID 85 (A): CA 55.841 55.841 55.162 0.679 RESID 85 (A): CB 18.927 18.927 18.137 0.789 RESID 85 (A): H 8.126 8.126 7.476 0.650 RESID 86 (D): N 115.349 115.349 118.358 -3.009 RESID 86 (D): HA 4.273 4.273 4.380 -0.107 RESID 86 (D): C 178.463 178.463 178.454 0.009 RESID 86 (D): CA 55.711 55.711 57.551 -1.840 RESID 86 (D): CB 37.162 37.162 40.984 -3.822 RESID 86 (D): H 8.410 8.410 8.164 0.246 RESID 87 (E): N 122.529 122.529 117.941 4.588 RESID 87 (E): HA 4.036 4.036 4.213 -0.177 RESID 87 (E): C 178.508 178.508 178.505 0.003 RESID 87 (E): CA 59.354 59.354 59.110 0.244 RESID 87 (E): CB 28.273 28.273 29.664 -1.391 RESID 87 (E): H 8.012 8.012 7.796 0.216 RESID 88 (V): N 119.148 119.148 118.669 0.479 RESID 88 (V): HA 3.330 3.330 4.046 -0.716 RESID 88 (V): C 177.240 177.240 177.439 -0.199 RESID 88 (V): CA 67.249 67.249 65.456 1.793 RESID 88 (V): CB 31.529 31.529 32.232 -0.703 RESID 88 (V): H 8.291 8.291 7.505 0.786 RESID 89 (A): N 120.709 120.709 123.432 -2.723 RESID 89 (A): HA 3.915 3.915 3.946 -0.031 RESID 89 (A): C 180.186 180.186 179.242 0.944 RESID 89 (A): CA 56.059 56.059 55.385 0.674 RESID 89 (A): CB 18.235 18.235 18.266 -0.031 RESID 89 (A): H 8.548 8.548 8.612 -0.064 RESID 90 (S): N 113.035 113.035 112.118 0.917 RESID 90 (S): HA 4.047 4.047 4.182 -0.135 RESID 90 (S): C 177.564 177.564 176.117 1.447 RESID 90 (S): CA 61.771 61.771 60.760 1.011 RESID 90 (S): CB 62.907 62.907 63.225 -0.318 RESID 90 (S): H 7.969 7.969 8.152 -0.183 RESID 91 (V): N 123.417 123.417 120.567 2.850 RESID 91 (V): HA 3.347 3.347 3.691 -0.344 RESID 91 (V): C 178.428 178.428 177.362 1.066 RESID 91 (V): CA 66.129 66.129 65.537 0.592 RESID 91 (V): CB 31.771 31.771 31.657 0.114 RESID 91 (V): H 7.713 7.713 7.443 0.270 RESID 92 (Y): N 121.458 121.458 121.110 0.348 RESID 92 (Y): HA 4.191 4.191 4.523 -0.332 RESID 92 (Y): CA 60.994 60.994 59.864 1.130 RESID 92 (Y): CB 38.985 38.985 38.347 0.638 RESID 92 (Y): H 8.395 8.395 7.981 0.414 RESID 93 (Q): N 115.549 115.549 118.297 -2.748 RESID 93 (Q): HA 3.711 3.711 4.003 -0.292 RESID 93 (Q): CA 58.094 58.094 58.109 -0.015 RESID 93 (Q): CB 28.298 28.298 28.267 0.031 RESID 93 (Q): H 8.167 8.167 7.977 0.190 RESID 94 (S): N 115.923 115.923 112.695 3.228 RESID 94 (S): HA 4.096 4.096 4.299 -0.203 RESID 94 (S): CA 60.971 60.971 59.341 1.630 RESID 94 (S): CB 62.635 62.635 64.084 -1.449 RESID 94 (S): H 7.642 7.642 7.518 0.124 RESID 95 (Y): N 119.565 119.565 122.098 -2.533 RESID 95 (Y): HA 4.759 4.759 4.429 0.330 RESID 95 (Y): C 175.334 175.334 174.561 0.773 RESID 95 (Y): CA 57.698 57.698 57.928 -0.230 RESID 95 (Y): CB 39.319 39.319 36.977 2.342 RESID 95 (Y): H 7.069 7.069 7.854 -0.785 RESID 96 (Q): N 119.872 119.872 119.837 0.035 RESID 96 (Q): HA 4.365 4.365 3.934 0.431 RESID 96 (Q): C 173.612 173.612 173.678 -0.066 RESID 96 (Q): CA 54.336 54.336 55.775 -1.439 RESID 96 (Q): CB 28.494 28.494 27.333 1.161 RESID 96 (Q): H 7.409 7.409 8.027 -0.618 RESID 97 (P): HA 4.318 4.318 4.402 -0.084 RESID 97 (P): CA 63.014 63.014 63.543 -0.529 RESID 97 (P): CB 32.098 32.098 31.939 0.159 RESID 98 (R): N 121.759 121.759 117.341 4.418 RESID 98 (R): HA 4.342 4.342 4.564 -0.222 RESID 98 (R): C 176.848 176.848 174.576 2.272 RESID 98 (R): CA 56.221 56.221 54.676 1.545 RESID 98 (R): CB 31.087 31.087 30.641 0.446 RESID 98 (R): H 8.423 8.423 7.436 0.987 RESID 99 (T): N 115.292 115.292 112.665 2.627 RESID 99 (T): HA 4.323 4.323 4.496 -0.173 RESID 99 (T): C 174.350 174.350 174.642 -0.292 RESID 99 (T): CA 61.906 61.906 61.819 0.087 RESID 99 (T): CB 70.180 70.180 69.419 0.761 RESID 99 (T): H 8.179 8.179 8.257 -0.078 N HA C CA CB H RESID 1 (M): 1.168 -0.114 0.761 2.874 -0.994 0.156 RESID 2 (P): ----- -0.734 ----- ----- 1.331 ----- RESID 3 (F): -4.924 -0.096 ----- 0.666 -1.279 -0.085 RESID 4 (A): -0.110 -0.223 2.551 0.103 1.176 -0.528 RESID 5 (E): -0.037 -0.105 -0.051 0.682 0.082 -0.169 RESID 6 (D): 1.210 ----- 0.933 -0.391 -1.401 -0.145 RESID 7 (K): -0.349 -0.183 0.943 0.364 0.634 0.816 RESID 8 (T): 1.901 -0.059 ----- 1.171 -1.265 -0.136 RESID 9 (Y): 0.385 0.205 0.430 -0.079 -0.658 0.274 RESID 10 (K): 1.965 -0.262 0.487 1.905 0.269 0.045 RESID 11 (Y): 1.175 -0.363 0.328 1.471 -1.407 0.380 RESID 12 (I): 1.466 -0.847 -0.461 2.520 1.344 -0.507 RESID 13 (C): -3.752 0.066 2.002 2.375 0.514 -0.353 RESID 14 (R): -0.481 -0.052 -0.282 -0.398 -0.033 0.306 RESID 15 (N): 1.647 0.117 ----- -0.559 0.651 -0.029 RESID 16 (F): -1.145 -0.011 1.065 1.482 1.452 -0.932 RESID 17 (S): -1.625 0.068 -0.087 1.398 -0.128 0.107 RESID 18 (N): -2.129 -0.165 -1.451 -0.934 -0.401 -0.054 RESID 19 (F): -2.141 -0.331 -1.385 -0.798 1.212 0.458 RESID 20 (C): -2.744 -0.717 -1.476 2.292 0.675 -0.621 RESID 21 (N): -0.112 0.021 0.478 0.223 -1.201 0.734 RESID 22 (V): 3.309 -0.574 -0.385 3.487 -2.095 0.209 RESID 23 (D): 6.022 ----- ----- -1.704 -3.153 0.254 RESID 24 (V): 6.379 -0.891 -0.277 3.673 -0.662 0.738 RESID 25 (V): -2.792 -0.458 -0.272 1.500 0.706 0.020 RESID 26 (E): -2.613 -0.121 -0.263 -1.085 -0.345 -1.731 RESID 27 (I): -4.071 0.388 ----- -0.264 0.833 0.422 RESID 28 (L): 0.595 -0.464 -1.227 0.258 0.302 -0.049 RESID 29 (P): ----- -0.124 ----- ----- 0.243 ----- RESID 30 (Y): -2.130 -0.032 -0.729 -1.893 -0.641 -0.028 RESID 31 (L): -1.712 0.000 -1.524 -0.032 0.313 0.272 RESID 32 (P): ----- -0.212 ----- ----- -0.436 ----- RESID 33 (C): -5.960 0.321 -0.400 -2.754 1.651 -1.402 RESID 34 (L): 2.271 0.232 -0.424 -0.437 -0.242 0.188 RESID 35 (T): -2.354 -0.131 -0.526 -0.281 1.207 0.430 RESID 36 (A): -2.818 -0.062 0.490 0.666 -0.965 0.040 RESID 37 (R): -2.351 -0.063 1.157 0.155 0.406 -0.410 RESID 38 (D): 2.288 -0.113 0.334 -0.996 0.487 0.131 RESID 39 (Q): 0.371 -0.397 -0.099 2.381 -0.936 0.494 RESID 40 (D): -2.832 -0.101 0.477 -1.446 -2.792 0.057 RESID 41 (R): 1.985 -0.034 1.170 1.139 0.662 0.643 RESID 42 (L): 0.663 -0.191 -0.222 0.367 0.592 0.719 RESID 43 (R): -0.349 -0.201 0.552 1.215 -0.036 -0.196 RESID 44 (A): 0.858 -0.101 0.805 0.228 -0.218 -0.497 RESID 45 (T): -0.077 -0.220 ----- -0.039 0.578 0.141 RESID 46 (C): 3.307 -0.540 1.750 -0.230 -0.856 -0.224 RESID 47 (T): 1.894 -0.338 ----- 1.832 0.700 0.092 RESID 48 (L): 0.149 -0.304 ----- 1.340 0.472 0.005 RESID 49 (S): 0.752 0.106 0.931 0.459 -0.298 0.431 RESID 50 (G): -0.046 ----- 0.932 -0.666 ----- 0.158 RESID 51 (N): -1.357 -0.325 -0.533 4.741 2.889 0.270 RESID 52 (R): -1.388 0.008 0.962 0.909 0.072 -0.011 RESID 53 (D): -1.329 0.073 0.525 -1.383 -1.996 0.265 RESID 54 (T): -2.629 -0.382 ----- 1.485 -1.999 0.336 RESID 55 (L): 3.102 -0.486 0.046 -0.246 0.054 0.062 RESID 56 (W): -3.931 -0.304 1.310 -0.105 -0.270 -0.464 RESID 57 (H): -2.019 0.161 -0.207 0.251 -1.980 -0.944 RESID 58 (L): 1.934 0.025 0.333 0.715 -0.522 0.671 RESID 59 (F): 1.200 0.313 -0.949 -1.420 -0.767 0.109 RESID 60 (N): -2.224 -0.173 -0.489 0.214 0.684 -0.446 RESID 61 (T): -1.661 -0.268 ----- 0.121 0.129 -0.108 RESID 62 (L): -0.600 -0.340 -1.576 0.112 1.397 -0.005 RESID 63 (Q): -6.700 -1.763 -1.540 -1.321 -2.372 -1.087 RESID 64 (R): -1.394 -0.263 0.548 0.956 0.122 -0.770 RESID 65 (R): 0.397 -0.068 -0.308 0.037 -1.713 -0.001 RESID 66 (P): ----- 0.034 ----- ----- 0.130 ----- RESID 67 (G): -0.031 ----- 0.660 0.830 ----- -0.023 RESID 68 (W): -2.105 0.014 1.345 0.089 1.109 -0.085 RESID 69 (V): 1.097 -0.553 -0.046 0.806 -0.143 -0.606 RESID 70 (E): -2.243 -0.088 1.413 0.182 -1.813 -0.289 RESID 71 (Y): -1.530 -0.019 0.533 1.139 -0.746 -0.540 RESID 72 (F): -0.404 0.201 ----- -0.826 0.631 0.317 RESID 73 (I): 1.186 -0.359 0.074 1.683 1.560 -0.112 RESID 74 (A): -1.704 -0.070 1.763 0.551 0.198 -0.490 RESID 75 (A): 1.231 0.079 -0.348 0.249 1.333 0.928 RESID 76 (L): -1.896 -0.288 1.059 0.950 1.379 0.621 RESID 77 (R): -1.461 -0.540 1.546 1.651 -0.799 0.108 RESID 78 (G): 3.461 ----- -0.509 0.145 ----- -0.072 RESID 79 (C): -0.696 -0.051 -1.548 2.496 1.857 -0.380 RESID 80 (E): -4.227 -0.173 0.687 -0.423 -1.923 -0.139 RESID 81 (L): 5.067 0.115 ----- -0.593 -2.291 0.100 RESID 82 (V): -1.452 -0.419 ----- 0.309 0.229 -0.279 RESID 83 (D): -0.514 -0.028 0.534 -0.670 -3.931 -0.125 RESID 84 (L): 1.694 0.009 0.235 0.749 0.882 0.242 RESID 85 (A): -1.034 -0.292 0.245 0.679 0.789 0.650 RESID 86 (D): -3.009 -0.107 0.009 -1.840 -3.822 0.246 RESID 87 (E): 4.588 -0.177 0.003 0.244 -1.391 0.216 RESID 88 (V): 0.479 -0.716 -0.199 1.793 -0.703 0.786 RESID 89 (A): -2.723 -0.031 0.944 0.674 -0.031 -0.064 RESID 90 (S): 0.917 -0.135 1.447 1.011 -0.318 -0.183 RESID 91 (V): 2.850 -0.344 1.066 0.592 0.114 0.270 RESID 92 (Y): 0.348 -0.332 ----- 1.130 0.638 0.414 RESID 93 (Q): -2.748 -0.292 ----- -0.015 0.031 0.190 RESID 94 (S): 3.228 -0.203 ----- 1.630 -1.449 0.124 RESID 95 (Y): -2.533 0.330 0.773 -0.230 2.342 -0.785 RESID 96 (Q): 0.035 0.431 -0.066 -1.439 1.161 -0.618 RESID 97 (P): ----- -0.084 ----- -0.529 0.159 ----- RESID 98 (R): 4.418 -0.222 2.272 1.545 0.446 0.987 RESID 99 (T): 2.627 -0.173 -0.292 0.087 0.761 -0.078 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 95 Average Difference: 0.272 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 101 Average Difference: 0.159 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 79 Average Difference: -0.247 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 96 Average Difference: -0.450 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 97 Average Difference: 0.141 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 95 Average Difference: 0.001 +/- 0.481 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 116.692 -0.999 RESID 0 (S): HA 4.531 4.531 4.412 0.119 RESID 0 (S): C 174.557 174.557 174.937 -0.380 RESID 0 (S): CA 58.478 58.478 59.889 -1.411 RESID 0 (S): CB 64.380 64.380 63.668 0.712 RESID 0 (S): H 8.631 8.631 8.473 0.158 RESID 1 (M): N 123.111 123.111 120.242 2.869 RESID 1 (M): HA 4.728 4.728 4.253 0.475 RESID 1 (M): C 174.846 174.846 173.926 0.920 RESID 1 (M): CA 55.655 55.655 54.810 0.845 RESID 1 (M): CB 32.035 32.035 31.357 0.678 RESID 1 (M): H 8.641 8.641 8.462 0.179 RESID 2 (P): HA 4.477 4.477 4.747 -0.270 RESID 2 (P): CB 32.000 32.000 32.045 -0.046 RESID 3 (F): N 121.126 121.126 125.072 -3.946 RESID 3 (F): HA 4.366 4.366 4.665 -0.299 RESID 3 (F): CA 60.862 60.862 59.812 1.050 RESID 3 (F): CB 39.368 39.368 40.900 -1.532 RESID 3 (F): H 8.177 8.177 9.237 -1.060 RESID 4 (A): N 121.170 121.170 122.337 -1.167 RESID 4 (A): HA 3.835 3.835 3.982 -0.147 RESID 4 (A): C 181.522 181.522 178.917 2.605 RESID 4 (A): CA 55.454 55.454 55.196 0.258 RESID 4 (A): CB 19.436 19.436 18.325 1.111 RESID 4 (A): H 8.444 8.444 8.961 -0.517 RESID 5 (E): N 118.932 118.932 119.504 -0.572 RESID 5 (E): HA 3.855 3.855 3.920 -0.065 RESID 5 (E): C 177.971 177.971 178.237 -0.266 RESID 5 (E): CA 60.631 60.631 60.346 0.285 RESID 5 (E): CB 28.761 28.761 28.594 0.167 RESID 5 (E): H 8.454 8.454 8.787 -0.333 RESID 6 (D): N 120.471 120.471 120.059 0.412 RESID 6 (D): C 178.885 178.885 178.232 0.653 RESID 6 (D): CA 57.072 57.072 57.704 -0.632 RESID 6 (D): CB 39.132 39.132 40.718 -1.586 RESID 6 (D): H 8.316 8.316 8.531 -0.215 RESID 7 (K): N 118.335 118.335 118.417 -0.082 RESID 7 (K): HA 3.690 3.690 3.886 -0.196 RESID 7 (K): C 180.080 180.080 178.867 1.213 RESID 7 (K): CA 58.720 58.720 58.862 -0.142 RESID 7 (K): CB 31.794 31.794 32.050 -0.255 RESID 7 (K): H 8.249 8.249 8.043 0.206 RESID 8 (T): N 119.222 119.222 117.276 1.946 RESID 8 (T): HA 3.975 3.975 3.825 0.150 RESID 8 (T): CA 68.453 68.453 66.796 1.657 RESID 8 (T): CB 67.387 67.387 68.997 -1.610 RESID 8 (T): H 7.897 7.897 7.703 0.194 RESID 9 (Y): N 123.054 123.054 123.122 -0.068 RESID 9 (Y): HA 4.253 4.253 4.203 0.050 RESID 9 (Y): C 177.441 177.441 176.982 0.459 RESID 9 (Y): CA 61.898 61.898 61.858 0.040 RESID 9 (Y): CB 37.849 37.849 38.432 -0.584 RESID 9 (Y): H 8.605 8.605 8.584 0.021 RESID 10 (K): N 118.366 118.366 116.491 1.875 RESID 10 (K): HA 3.594 3.594 3.693 -0.099 RESID 10 (K): C 178.885 178.885 177.993 0.892 RESID 10 (K): CA 60.044 60.044 58.831 1.213 RESID 10 (K): CB 32.045 32.045 32.152 -0.107 RESID 10 (K): H 8.066 8.066 8.348 -0.282 RESID 11 (Y): N 120.539 120.539 119.573 0.966 RESID 11 (Y): HA 3.990 3.990 4.233 -0.243 RESID 11 (Y): C 178.233 178.233 177.650 0.583 RESID 11 (Y): CA 62.528 62.528 61.185 1.343 RESID 11 (Y): CB 38.363 38.363 39.055 -0.692 RESID 11 (Y): H 7.875 7.875 7.306 0.569 RESID 12 (I): N 121.893 121.893 119.810 2.083 RESID 12 (I): HA 3.096 3.096 3.912 -0.816 RESID 12 (I): C 177.015 177.015 178.361 -1.346 RESID 12 (I): CA 65.763 65.763 63.440 2.323 RESID 12 (I): CB 37.552 37.552 36.021 1.531 RESID 12 (I): H 8.154 8.154 8.315 -0.161 RESID 13 (C): N 113.894 113.894 118.010 -4.116 RESID 13 (C): HA 3.887 3.887 3.917 -0.030 RESID 13 (C): C 178.288 178.288 176.538 1.750 RESID 13 (C): CA 64.337 64.337 62.311 2.026 RESID 13 (C): CB 27.005 27.005 26.325 0.680 RESID 13 (C): H 7.551 7.551 7.704 -0.153 RESID 14 (R): N 119.228 119.228 116.605 2.623 RESID 14 (R): HA 4.070 4.070 4.179 -0.109 RESID 14 (R): C 177.127 177.127 175.761 1.366 RESID 14 (R): CA 58.494 58.494 57.313 1.181 RESID 14 (R): CB 30.422 30.422 30.042 0.380 RESID 14 (R): H 7.991 7.991 7.675 0.316 RESID 15 (N): N 117.367 117.367 115.395 1.972 RESID 15 (N): HA 4.969 4.969 4.857 0.112 RESID 15 (N): CA 52.763 52.763 52.377 0.386 RESID 15 (N): CB 38.585 38.585 39.251 -0.666 RESID 15 (N): H 7.643 7.643 7.672 -0.029 RESID 16 (F): N 122.356 122.356 123.005 -0.649 RESID 16 (F): HA 4.216 4.216 3.901 0.315 RESID 16 (F): C 178.084 178.084 176.789 1.295 RESID 16 (F): CA 63.177 63.177 61.609 1.568 RESID 16 (F): CB 40.589 40.589 38.987 1.602 RESID 16 (F): H 6.992 6.992 7.513 -0.521 RESID 17 (S): N 112.937 112.937 115.219 -2.282 RESID 17 (S): HA 4.199 4.199 4.199 0.000 RESID 17 (S): C 176.726 176.726 175.810 0.916 RESID 17 (S): CA 62.052 62.052 61.701 0.351 RESID 17 (S): CB 62.552 62.552 62.702 -0.150 RESID 17 (S): H 8.840 8.840 8.652 0.188 RESID 18 (N): N 118.809 118.809 119.755 -0.946 RESID 18 (N): HA 4.358 4.358 4.653 -0.295 RESID 18 (N): C 175.967 175.967 175.407 0.560 RESID 18 (N): CA 54.910 54.910 54.767 0.143 RESID 18 (N): CB 37.828 37.828 38.568 -0.740 RESID 18 (N): H 8.130 8.130 8.466 -0.336 RESID 19 (F): N 115.750 115.750 117.518 -1.768 RESID 19 (F): HA 4.285 4.285 4.729 -0.444 RESID 19 (F): C 175.370 175.370 175.463 -0.093 RESID 19 (F): CA 58.862 58.862 56.959 1.903 RESID 19 (F): CB 39.878 39.878 39.306 0.572 RESID 19 (F): H 8.062 8.062 7.714 0.348 RESID 20 (C): N 113.958 113.958 116.857 -2.899 RESID 20 (C): HA 3.943 3.943 4.247 -0.304 RESID 20 (C): C 173.823 173.823 174.781 -0.958 RESID 20 (C): CA 61.788 61.788 58.783 3.005 RESID 20 (C): CB 27.383 27.383 29.254 -1.871 RESID 20 (C): H 6.850 6.850 7.379 -0.529 RESID 21 (N): N 116.691 116.691 120.016 -3.325 RESID 21 (N): HA 4.744 4.744 4.828 -0.084 RESID 21 (N): C 175.299 175.299 174.035 1.264 RESID 21 (N): CA 53.290 53.290 52.550 0.740 RESID 21 (N): CB 38.313 38.313 38.277 0.036 RESID 21 (N): H 8.251 8.251 8.151 0.100 RESID 22 (V): N 122.431 122.431 119.616 2.815 RESID 22 (V): HA 3.550 3.550 4.269 -0.719 RESID 22 (V): C 174.034 174.034 173.463 0.571 RESID 22 (V): CA 63.937 63.937 60.054 3.883 RESID 22 (V): CB 31.523 31.523 34.779 -3.256 RESID 22 (V): H 7.573 7.573 7.421 0.152 RESID 23 (D): N 127.219 127.219 120.355 6.864 RESID 23 (D): CA 52.186 52.186 53.728 -1.542 RESID 23 (D): CB 38.793 38.793 42.569 -3.776 RESID 23 (D): H 8.687 8.687 8.518 0.169 RESID 24 (V): N 127.835 127.835 118.405 9.430 RESID 24 (V): HA 3.293 3.293 4.249 -0.956 RESID 24 (V): C 176.867 176.867 176.842 0.025 RESID 24 (V): CA 67.163 67.163 63.177 3.986 RESID 24 (V): CB 32.015 32.015 34.383 -2.368 RESID 24 (V): H 9.409 9.409 7.980 1.429 RESID 25 (V): N 114.324 114.324 117.718 -3.394 RESID 25 (V): HA 3.519 3.519 4.003 -0.484 RESID 25 (V): C 178.006 178.006 177.015 0.991 RESID 25 (V): CA 66.688 66.688 64.738 1.950 RESID 25 (V): CB 31.532 31.532 31.573 -0.041 RESID 25 (V): H 8.038 8.038 8.393 -0.355 RESID 26 (E): N 117.009 117.009 118.858 -1.849 RESID 26 (E): HA 4.091 4.091 4.271 -0.180 RESID 26 (E): C 177.303 177.303 177.706 -0.403 RESID 26 (E): CA 57.432 57.432 58.426 -0.994 RESID 26 (E): CB 28.965 28.965 29.796 -0.831 RESID 26 (E): H 7.220 7.220 8.826 -1.606 RESID 27 (I): N 114.080 114.080 117.941 -3.861 RESID 27 (I): HA 4.361 4.361 3.855 0.506 RESID 27 (I): CA 62.732 62.732 63.467 -0.735 RESID 27 (I): CB 39.591 39.591 38.449 1.143 RESID 27 (I): H 7.647 7.647 7.774 -0.127 RESID 28 (L): N 121.867 121.867 120.913 0.954 RESID 28 (L): HA 3.937 3.937 4.161 -0.224 RESID 28 (L): C 175.756 175.756 176.835 -1.079 RESID 28 (L): CA 59.967 59.967 60.505 -0.538 RESID 28 (L): CB 39.513 39.513 38.795 0.718 RESID 28 (L): H 7.434 7.434 7.509 -0.075 RESID 29 (P): HA 4.210 4.210 4.296 -0.086 RESID 29 (P): CB 31.310 31.310 31.162 0.148 RESID 30 (Y): N 113.832 113.832 115.582 -1.750 RESID 30 (Y): HA 4.502 4.502 4.482 0.020 RESID 30 (Y): C 174.386 174.386 175.208 -0.822 RESID 30 (Y): CA 57.694 57.694 59.764 -2.070 RESID 30 (Y): CB 39.099 39.099 39.432 -0.333 RESID 30 (Y): H 7.628 7.628 7.626 0.002 RESID 31 (L): N 118.331 118.331 118.608 -0.277 RESID 31 (L): HA 4.877 4.877 4.729 0.148 RESID 31 (L): C 173.849 173.849 175.497 -1.648 RESID 31 (L): CA 51.692 51.692 51.801 -0.109 RESID 31 (L): CB 42.802 42.802 42.959 -0.157 RESID 31 (L): H 7.619 7.619 7.498 0.121 RESID 32 (P): HA 4.355 4.355 4.559 -0.204 RESID 32 (P): CB 31.410 31.410 32.093 -0.683 RESID 33 (C): N 110.978 110.978 118.477 -7.499 RESID 33 (C): HA 4.341 4.341 3.965 0.376 RESID 33 (C): C 174.139 174.139 174.415 -0.276 RESID 33 (C): CA 56.212 56.212 59.383 -3.171 RESID 33 (C): CB 28.922 28.922 27.278 1.644 RESID 33 (C): H 6.414 6.414 7.803 -1.389 RESID 34 (L): N 123.111 123.111 118.709 4.402 RESID 34 (L): HA 4.606 4.606 4.546 0.060 RESID 34 (L): C 176.646 176.646 175.516 1.130 RESID 34 (L): CA 53.891 53.891 53.947 -0.056 RESID 34 (L): CB 42.691 42.691 43.558 -0.867 RESID 34 (L): H 7.550 7.550 7.310 0.240 RESID 35 (T): N 113.831 113.831 114.077 -0.246 RESID 35 (T): HA 4.205 4.205 4.249 -0.044 RESID 35 (T): C 175.324 175.324 176.075 -0.751 RESID 35 (T): CA 61.200 61.200 61.666 -0.466 RESID 35 (T): CB 71.318 71.318 69.515 1.803 RESID 35 (T): H 8.586 8.586 7.958 0.628 RESID 36 (A): N 124.128 124.128 127.488 -3.360 RESID 36 (A): HA 3.924 3.924 3.971 -0.047 RESID 36 (A): C 180.397 180.397 179.767 0.630 RESID 36 (A): CA 55.920 55.920 55.700 0.220 RESID 36 (A): CB 17.803 17.803 18.496 -0.693 RESID 36 (A): H 8.836 8.836 8.659 0.177 RESID 37 (R): N 116.793 116.793 118.150 -1.357 RESID 37 (R): HA 3.986 3.986 4.075 -0.089 RESID 37 (R): C 179.272 179.272 178.051 1.221 RESID 37 (R): CA 59.232 59.232 59.371 -0.139 RESID 37 (R): CB 29.905 29.905 29.607 0.298 RESID 37 (R): H 8.060 8.060 8.740 -0.680 RESID 38 (D): N 120.030 120.030 119.432 0.598 RESID 38 (D): HA 4.248 4.248 4.394 -0.146 RESID 38 (D): C 178.885 178.885 178.405 0.480 RESID 38 (D): CA 57.187 57.187 58.416 -1.229 RESID 38 (D): CB 40.933 40.933 40.260 0.673 RESID 38 (D): H 7.782 7.782 8.605 -0.823 RESID 39 (Q): N 118.223 118.223 117.995 0.228 RESID 39 (Q): HA 3.665 3.665 4.142 -0.477 RESID 39 (Q): C 178.041 178.041 178.153 -0.112 RESID 39 (Q): CA 60.601 60.601 58.356 2.245 RESID 39 (Q): CB 27.797 27.797 28.982 -1.185 RESID 39 (Q): H 8.476 8.476 7.739 0.738 RESID 40 (D): N 117.908 117.908 121.342 -3.434 RESID 40 (D): HA 4.253 4.253 4.352 -0.099 RESID 40 (D): C 178.639 178.639 178.023 0.616 RESID 40 (D): CA 56.400 56.400 57.461 -1.061 RESID 40 (D): CB 38.028 38.028 40.903 -2.875 RESID 40 (D): H 8.386 8.386 8.359 0.027 RESID 41 (R): N 120.990 120.990 119.970 1.020 RESID 41 (R): HA 4.042 4.042 3.971 0.071 RESID 41 (R): C 179.795 179.795 178.620 1.175 RESID 41 (R): CA 59.445 59.445 59.744 -0.299 RESID 41 (R): CB 30.258 30.258 30.200 0.058 RESID 41 (R): H 8.130 8.130 8.292 -0.162 RESID 42 (L): N 121.219 121.219 119.409 1.810 RESID 42 (L): HA 3.935 3.935 4.078 -0.143 RESID 42 (L): C 178.850 178.850 178.949 -0.099 RESID 42 (L): CA 58.267 58.267 58.032 0.235 RESID 42 (L): CB 42.033 42.033 41.709 0.324 RESID 42 (L): H 8.179 8.179 7.547 0.632 RESID 43 (R): N 119.310 119.310 119.588 -0.278 RESID 43 (R): HA 3.724 3.724 3.874 -0.150 RESID 43 (R): C 179.099 179.099 178.509 0.590 RESID 43 (R): CA 60.814 60.814 59.704 1.110 RESID 43 (R): CB 30.179 30.179 30.204 -0.025 RESID 43 (R): H 8.296 8.296 8.130 0.166 RESID 44 (A): N 121.305 121.305 120.473 0.832 RESID 44 (A): HA 4.103 4.103 4.173 -0.070 RESID 44 (A): C 180.924 180.924 178.969 1.955 RESID 44 (A): CA 55.225 55.225 54.538 0.686 RESID 44 (A): CB 18.096 18.096 18.552 -0.456 RESID 44 (A): H 7.774 7.774 8.612 -0.838 RESID 45 (T): N 115.017 115.017 115.311 -0.294 RESID 45 (T): HA 3.879 3.879 4.224 -0.345 RESID 45 (T): CA 66.327 66.327 66.162 0.165 RESID 45 (T): CB 68.809 68.809 69.045 -0.236 RESID 45 (T): H 8.167 8.167 7.808 0.359 RESID 46 (C): N 123.609 123.609 121.580 2.029 RESID 46 (C): HA 4.019 4.019 4.444 -0.425 RESID 46 (C): C 178.077 178.077 176.023 2.054 RESID 46 (C): CA 62.945 62.945 62.376 0.569 RESID 46 (C): CB 26.139 26.139 27.905 -1.766 RESID 46 (C): H 8.084 8.084 8.257 -0.173 RESID 47 (T): N 115.520 115.520 112.448 3.072 RESID 47 (T): HA 3.915 3.915 4.330 -0.415 RESID 47 (T): CA 66.063 66.063 63.931 2.132 RESID 47 (T): CB 69.245 69.245 68.390 0.855 RESID 47 (T): H 7.735 7.735 7.866 -0.131 RESID 48 (L): N 120.099 120.099 122.169 -2.070 RESID 48 (L): HA 4.226 4.226 4.508 -0.282 RESID 48 (L): CA 57.563 57.563 56.317 1.246 RESID 48 (L): CB 43.625 43.625 43.323 0.302 RESID 48 (L): H 7.464 7.464 7.676 -0.212 RESID 49 (S): N 111.979 111.979 113.926 -1.947 RESID 49 (S): HA 4.661 4.661 4.627 0.034 RESID 49 (S): C 175.581 175.581 175.261 0.320 RESID 49 (S): CA 59.590 59.590 58.596 0.994 RESID 49 (S): CB 65.335 65.335 65.099 0.236 RESID 49 (S): H 8.781 8.781 8.471 0.310 RESID 50 (G): N 110.194 110.194 109.181 1.013 RESID 50 (G): C 175.123 175.123 173.295 1.828 RESID 50 (G): CA 44.902 44.902 44.727 0.175 RESID 50 (G): H 7.955 7.955 7.965 -0.010 RESID 51 (N): N 121.050 121.050 119.762 1.288 RESID 51 (N): HA 4.250 4.250 4.420 -0.170 RESID 51 (N): C 176.403 176.403 176.992 -0.589 RESID 51 (N): CA 59.303 59.303 56.013 3.290 RESID 51 (N): CB 41.599 41.599 38.685 2.914 RESID 51 (N): H 8.898 8.898 8.869 0.029 RESID 52 (R): N 119.825 119.825 119.049 0.776 RESID 52 (R): HA 4.038 4.038 4.121 -0.083 RESID 52 (R): C 178.850 178.850 177.352 1.498 RESID 52 (R): CA 61.064 61.064 59.370 1.694 RESID 52 (R): CB 30.023 30.023 29.904 0.119 RESID 52 (R): H 8.696 8.696 8.474 0.222 RESID 53 (D): N 116.032 116.032 117.017 -0.985 RESID 53 (D): HA 4.546 4.546 4.862 -0.316 RESID 53 (D): C 178.996 178.996 178.522 0.474 RESID 53 (D): CA 56.079 56.079 56.989 -0.910 RESID 53 (D): CB 38.371 38.371 40.619 -2.248 RESID 53 (D): H 9.036 9.036 8.322 0.714 RESID 54 (T): N 115.848 115.848 118.040 -2.192 RESID 54 (T): HA 3.746 3.746 4.151 -0.405 RESID 54 (T): CA 67.885 67.885 66.471 1.414 RESID 54 (T): CB 66.953 66.953 68.899 -1.946 RESID 54 (T): H 7.782 7.782 7.880 -0.098 RESID 55 (L): N 125.987 125.987 122.047 3.940 RESID 55 (L): HA 3.554 3.554 4.108 -0.554 RESID 55 (L): C 177.901 177.901 178.742 -0.841 RESID 55 (L): CA 58.453 58.453 58.671 -0.218 RESID 55 (L): CB 41.863 41.863 41.588 0.275 RESID 55 (L): H 8.740 8.740 7.929 0.811 RESID 56 (W): N 116.672 116.672 118.138 -1.466 RESID 56 (W): HA 4.080 4.080 4.624 -0.544 RESID 56 (W): C 179.588 179.588 178.486 1.102 RESID 56 (W): CA 61.481 61.481 60.954 0.527 RESID 56 (W): CB 29.192 29.192 29.089 0.103 RESID 56 (W): H 7.642 7.642 7.929 -0.287 RESID 57 (H): N 115.754 115.754 118.388 -2.634 RESID 57 (H): HA 4.276 4.276 4.445 -0.169 RESID 57 (H): C 177.514 177.514 176.727 0.787 RESID 57 (H): CA 58.952 58.952 59.388 -0.436 RESID 57 (H): CB 28.002 28.002 30.459 -2.457 RESID 57 (H): H 7.407 7.407 7.648 -0.241 RESID 58 (L): N 123.934 123.934 122.848 1.086 RESID 58 (L): HA 3.787 3.787 3.915 -0.128 RESID 58 (L): C 178.115 178.115 176.069 2.046 RESID 58 (L): CA 58.909 58.909 57.645 1.264 RESID 58 (L): CB 40.815 40.815 42.115 -1.300 RESID 58 (L): H 8.996 8.996 8.677 0.319 RESID 59 (F): N 117.721 117.721 116.031 1.690 RESID 59 (F): HA 3.935 3.935 4.229 -0.294 RESID 59 (F): C 176.987 176.987 175.405 1.582 RESID 59 (F): CA 60.113 60.113 59.470 0.643 RESID 59 (F): CB 36.960 36.960 36.911 0.049 RESID 59 (F): H 8.201 8.201 8.376 -0.175 RESID 60 (N): N 115.695 115.695 118.295 -2.600 RESID 60 (N): HA 3.919 3.919 4.635 -0.716 RESID 60 (N): C 176.670 176.670 175.427 1.243 RESID 60 (N): CA 56.756 56.756 54.335 2.421 RESID 60 (N): CB 39.318 39.318 39.869 -0.551 RESID 60 (N): H 7.666 7.666 8.229 -0.562 RESID 61 (T): N 115.110 115.110 116.142 -1.032 RESID 61 (T): HA 3.733 3.733 4.194 -0.461 RESID 61 (T): CA 66.319 66.319 65.221 1.098 RESID 61 (T): CB 69.174 69.174 69.423 -0.249 RESID 61 (T): H 7.782 7.782 7.876 -0.094 RESID 62 (L): N 121.559 121.559 122.929 -1.370 RESID 62 (L): HA 3.489 3.489 3.817 -0.328 RESID 62 (L): C 176.600 176.600 177.393 -0.793 RESID 62 (L): CA 57.965 57.965 57.575 0.390 RESID 62 (L): CB 42.335 42.335 41.265 1.070 RESID 62 (L): H 8.362 8.362 8.187 0.175 RESID 63 (Q): N 109.150 109.150 114.381 -5.231 RESID 63 (Q): HA 2.077 2.077 3.471 -1.394 RESID 63 (Q): C 175.194 175.194 177.056 -1.862 RESID 63 (Q): CA 56.266 56.266 57.613 -1.347 RESID 63 (Q): CB 25.694 25.694 27.491 -1.797 RESID 63 (Q): H 6.458 6.458 7.997 -1.539 RESID 64 (R): N 116.029 116.029 118.173 -2.144 RESID 64 (R): HA 4.098 4.098 4.252 -0.154 RESID 64 (R): C 176.459 176.459 176.018 0.441 RESID 64 (R): CA 56.143 56.143 55.617 0.526 RESID 64 (R): CB 30.584 30.584 30.254 0.330 RESID 64 (R): H 6.596 6.596 7.265 -0.669 RESID 65 (R): N 120.422 120.422 120.343 0.079 RESID 65 (R): HA 4.834 4.834 4.903 -0.069 RESID 65 (R): C 173.436 173.436 174.754 -1.318 RESID 65 (R): CA 51.545 51.545 52.131 -0.586 RESID 65 (R): CB 28.996 28.996 29.838 -0.842 RESID 65 (R): H 7.932 7.932 7.635 0.297 RESID 66 (P): HA 4.574 4.574 4.563 0.011 RESID 66 (P): CB 32.059 32.059 31.088 0.971 RESID 67 (G): N 111.953 111.953 106.069 5.884 RESID 67 (G): C 177.057 177.057 175.546 1.511 RESID 67 (G): CA 46.307 46.307 45.406 0.901 RESID 67 (G): H 9.198 9.198 8.118 1.080 RESID 68 (W): N 117.467 117.467 122.543 -5.076 RESID 68 (W): HA 4.342 4.342 4.414 -0.072 RESID 68 (W): C 177.690 177.690 176.525 1.165 RESID 68 (W): CA 60.116 60.116 60.467 -0.351 RESID 68 (W): CB 29.190 29.190 28.207 0.983 RESID 68 (W): H 7.647 7.647 8.108 -0.461 RESID 69 (V): N 121.482 121.482 120.828 0.654 RESID 69 (V): HA 2.637 2.637 3.068 -0.431 RESID 69 (V): C 177.993 177.993 178.199 -0.206 RESID 69 (V): CA 67.466 67.466 66.044 1.422 RESID 69 (V): CB 30.026 30.026 29.620 0.406 RESID 69 (V): H 6.666 6.666 7.211 -0.545 RESID 70 (E): N 116.350 116.350 118.492 -2.142 RESID 70 (E): HA 3.825 3.825 3.896 -0.071 RESID 70 (E): C 180.362 180.362 179.311 1.051 RESID 70 (E): CA 59.221 59.221 59.063 0.158 RESID 70 (E): CB 27.305 27.305 29.041 -1.736 RESID 70 (E): H 7.410 7.410 7.914 -0.504 RESID 71 (Y): N 116.750 116.750 118.959 -2.209 RESID 71 (Y): HA 4.450 4.450 4.376 0.074 RESID 71 (Y): C 178.411 178.411 177.954 0.457 RESID 71 (Y): CA 61.602 61.602 60.890 0.712 RESID 71 (Y): CB 38.355 38.355 38.708 -0.353 RESID 71 (Y): H 7.159 7.159 7.641 -0.482 RESID 72 (F): N 121.610 121.610 121.716 -0.106 RESID 72 (F): HA 4.502 4.502 4.247 0.255 RESID 72 (F): CA 60.820 60.820 61.670 -0.850 RESID 72 (F): CB 40.049 40.049 39.202 0.847 RESID 72 (F): H 9.007 9.007 8.712 0.295 RESID 73 (I): N 119.200 119.200 118.473 0.727 RESID 73 (I): HA 3.180 3.180 3.501 -0.321 RESID 73 (I): C 177.620 177.620 177.496 0.124 RESID 73 (I): CA 67.197 67.197 65.663 1.534 RESID 73 (I): CB 39.023 39.023 37.521 1.502 RESID 73 (I): H 8.644 8.644 8.569 0.075 RESID 74 (A): N 119.624 119.624 121.104 -1.480 RESID 74 (A): HA 3.954 3.954 4.001 -0.047 RESID 74 (A): C 181.030 181.030 179.360 1.670 RESID 74 (A): CA 55.411 55.411 54.983 0.428 RESID 74 (A): CB 18.136 18.136 17.922 0.214 RESID 74 (A): H 7.476 7.476 7.622 -0.146 RESID 75 (A): N 123.625 123.625 122.349 1.276 RESID 75 (A): HA 3.838 3.838 3.755 0.083 RESID 75 (A): C 179.272 179.272 179.643 -0.371 RESID 75 (A): CA 55.102 55.102 54.807 0.295 RESID 75 (A): CB 19.593 19.593 18.258 1.335 RESID 75 (A): H 8.524 8.524 7.666 0.858 RESID 76 (L): N 118.114 118.114 120.303 -2.189 RESID 76 (L): HA 3.672 3.672 3.952 -0.280 RESID 76 (L): C 180.001 180.001 178.995 1.006 RESID 76 (L): CA 58.256 58.256 57.138 1.118 RESID 76 (L): CB 41.619 41.619 40.204 1.415 RESID 76 (L): H 8.153 8.153 7.589 0.564 RESID 77 (R): N 117.830 117.830 119.414 -1.584 RESID 77 (R): HA 3.447 3.447 3.928 -0.481 RESID 77 (R): C 180.889 180.889 178.912 1.977 RESID 77 (R): CA 61.066 61.066 59.512 1.554 RESID 77 (R): CB 29.197 29.197 30.058 -0.861 RESID 77 (R): H 7.945 7.945 8.111 -0.166 RESID 78 (G): N 110.202 110.202 107.006 3.196 RESID 78 (G): C 174.807 174.807 175.669 -0.862 RESID 78 (G): CA 46.560 46.560 46.411 0.149 RESID 78 (G): H 8.269 8.269 8.222 0.047 RESID 79 (C): N 115.567 115.567 117.139 -1.572 RESID 79 (C): HA 4.389 4.389 4.371 0.018 RESID 79 (C): C 173.025 173.025 174.875 -1.850 RESID 79 (C): CA 59.957 59.957 57.696 2.261 RESID 79 (C): CB 27.805 27.805 27.596 0.209 RESID 79 (C): H 7.132 7.132 7.486 -0.354 RESID 80 (E): N 111.759 111.759 115.363 -3.604 RESID 80 (E): HA 3.733 3.733 3.935 -0.202 RESID 80 (E): C 175.827 175.827 175.408 0.419 RESID 80 (E): CA 57.467 57.467 57.636 -0.169 RESID 80 (E): CB 24.717 24.717 27.427 -2.710 RESID 80 (E): H 7.772 7.772 7.782 -0.010 RESID 81 (L): N 124.692 124.692 121.381 3.311 RESID 81 (L): HA 4.691 4.691 4.381 0.310 RESID 81 (L): CA 52.955 52.955 53.971 -1.016 RESID 81 (L): CB 39.391 39.391 40.209 -0.818 RESID 81 (L): H 8.167 8.167 8.085 0.082 RESID 82 (V): N 118.320 118.320 122.041 -3.721 RESID 82 (V): HA 3.177 3.177 3.615 -0.438 RESID 82 (V): CA 66.710 66.710 66.541 0.169 RESID 82 (V): CB 31.948 31.948 31.654 0.294 RESID 82 (V): H 7.141 7.141 7.626 -0.485 RESID 83 (D): N 118.733 118.733 118.808 -0.075 RESID 83 (D): HA 4.332 4.332 4.338 -0.006 RESID 83 (D): C 178.674 178.674 178.154 0.520 RESID 83 (D): CA 56.443 56.443 57.412 -0.969 RESID 83 (D): CB 36.829 36.829 40.586 -3.757 RESID 83 (D): H 8.385 8.385 8.747 -0.362 RESID 84 (L): N 121.026 121.026 120.134 0.892 RESID 84 (L): HA 3.979 3.979 3.968 0.011 RESID 84 (L): C 178.796 178.796 178.526 0.270 RESID 84 (L): CA 57.522 57.522 57.501 0.021 RESID 84 (L): CB 42.495 42.495 41.558 0.937 RESID 84 (L): H 7.770 7.770 7.657 0.113 RESID 85 (A): N 121.525 121.525 122.066 -0.541 RESID 85 (A): HA 3.661 3.661 3.908 -0.247 RESID 85 (A): C 179.322 179.322 179.145 0.177 RESID 85 (A): CA 55.841 55.841 55.269 0.572 RESID 85 (A): CB 18.927 18.927 18.071 0.856 RESID 85 (A): H 8.126 8.126 7.841 0.285 RESID 86 (D): N 115.349 115.349 118.501 -3.152 RESID 86 (D): HA 4.273 4.273 4.361 -0.088 RESID 86 (D): C 178.463 178.463 178.605 -0.142 RESID 86 (D): CA 55.711 55.711 57.311 -1.600 RESID 86 (D): CB 37.162 37.162 40.973 -3.811 RESID 86 (D): H 8.410 8.410 8.107 0.303 RESID 87 (E): N 122.529 122.529 119.683 2.846 RESID 87 (E): HA 4.036 4.036 4.101 -0.065 RESID 87 (E): C 178.508 178.508 179.429 -0.921 RESID 87 (E): CA 59.354 59.354 59.603 -0.249 RESID 87 (E): CB 28.273 28.273 29.691 -1.418 RESID 87 (E): H 8.012 8.012 8.280 -0.268 RESID 88 (V): N 119.148 119.148 119.933 -0.785 RESID 88 (V): HA 3.330 3.330 3.875 -0.545 RESID 88 (V): C 177.240 177.240 178.066 -0.826 RESID 88 (V): CA 67.249 67.249 66.704 0.545 RESID 88 (V): CB 31.529 31.529 31.333 0.196 RESID 88 (V): H 8.291 8.291 8.137 0.154 RESID 89 (A): N 120.709 120.709 121.785 -1.076 RESID 89 (A): HA 3.915 3.915 4.081 -0.166 RESID 89 (A): C 180.186 180.186 179.894 0.292 RESID 89 (A): CA 56.059 56.059 55.446 0.613 RESID 89 (A): CB 18.235 18.235 18.091 0.144 RESID 89 (A): H 8.548 8.548 8.256 0.292 RESID 90 (S): N 113.035 113.035 114.136 -1.101 RESID 90 (S): HA 4.047 4.047 4.182 -0.135 RESID 90 (S): C 177.564 177.564 176.494 1.070 RESID 90 (S): CA 61.771 61.771 61.917 -0.146 RESID 90 (S): CB 62.907 62.907 63.300 -0.393 RESID 90 (S): H 7.969 7.969 7.842 0.127 RESID 91 (V): N 123.417 123.417 122.593 0.824 RESID 91 (V): HA 3.347 3.347 3.608 -0.261 RESID 91 (V): C 178.428 178.428 177.422 1.006 RESID 91 (V): CA 66.129 66.129 66.264 -0.135 RESID 91 (V): CB 31.771 31.771 31.476 0.295 RESID 91 (V): H 7.713 7.713 8.047 -0.334 RESID 92 (Y): N 121.458 121.458 120.400 1.058 RESID 92 (Y): HA 4.191 4.191 4.587 -0.396 RESID 92 (Y): CA 60.994 60.994 59.333 1.661 RESID 92 (Y): CB 38.985 38.985 38.587 0.397 RESID 92 (Y): H 8.395 8.395 8.567 -0.172 RESID 93 (Q): N 115.549 115.549 119.537 -3.988 RESID 93 (Q): HA 3.711 3.711 4.086 -0.375 RESID 93 (Q): CA 58.094 58.094 58.079 0.015 RESID 93 (Q): CB 28.298 28.298 28.193 0.105 RESID 93 (Q): H 8.167 8.167 8.146 0.021 RESID 94 (S): N 115.923 115.923 115.026 0.897 RESID 94 (S): HA 4.096 4.096 4.162 -0.066 RESID 94 (S): CA 60.971 60.971 60.294 0.677 RESID 94 (S): CB 62.635 62.635 63.471 -0.836 RESID 94 (S): H 7.642 7.642 7.431 0.211 RESID 95 (Y): N 119.565 119.565 121.276 -1.711 RESID 95 (Y): HA 4.759 4.759 4.422 0.337 RESID 95 (Y): C 175.334 175.334 174.554 0.780 RESID 95 (Y): CA 57.698 57.698 58.434 -0.736 RESID 95 (Y): CB 39.319 39.319 36.761 2.558 RESID 95 (Y): H 7.069 7.069 7.430 -0.361 RESID 96 (Q): N 119.872 119.872 121.223 -1.351 RESID 96 (Q): HA 4.365 4.365 4.589 -0.224 RESID 96 (Q): C 173.612 173.612 174.216 -0.604 RESID 96 (Q): CA 54.336 54.336 53.118 1.218 RESID 96 (Q): CB 28.494 28.494 30.411 -1.917 RESID 96 (Q): H 7.409 7.409 7.603 -0.194 RESID 97 (P): HA 4.318 4.318 4.486 -0.168 RESID 97 (P): CA 63.014 63.014 63.767 -0.753 RESID 97 (P): CB 32.098 32.098 32.287 -0.189 RESID 98 (R): N 121.759 121.759 116.913 4.846 RESID 98 (R): HA 4.342 4.342 4.527 -0.185 RESID 98 (R): C 176.848 176.848 175.407 1.441 RESID 98 (R): CA 56.221 56.221 55.197 1.024 RESID 98 (R): CB 31.087 31.087 31.290 -0.203 RESID 98 (R): H 8.423 8.423 7.654 0.769 RESID 99 (T): N 115.292 115.292 113.907 1.385 RESID 99 (T): HA 4.323 4.323 4.494 -0.171 RESID 99 (T): C 174.350 174.350 174.702 -0.352 RESID 99 (T): CA 61.906 61.906 63.559 -1.653 RESID 99 (T): CB 70.180 70.180 69.272 0.908 RESID 99 (T): H 8.179 8.179 8.400 -0.221 N HA C CA CB H RESID 1 (M): 2.869 0.475 0.920 0.845 0.678 0.179 RESID 2 (P): ----- -0.270 ----- ----- -0.046 ----- RESID 3 (F): -3.946 -0.299 ----- 1.050 -1.532 -1.060 RESID 4 (A): -1.167 -0.147 2.605 0.258 1.111 -0.517 RESID 5 (E): -0.572 -0.065 -0.266 0.285 0.167 -0.333 RESID 6 (D): 0.412 ----- 0.653 -0.632 -1.586 -0.215 RESID 7 (K): -0.082 -0.196 1.213 -0.142 -0.255 0.206 RESID 8 (T): 1.946 0.150 ----- 1.657 -1.610 0.194 RESID 9 (Y): -0.068 0.050 0.459 0.040 -0.584 0.021 RESID 10 (K): 1.875 -0.099 0.892 1.213 -0.107 -0.282 RESID 11 (Y): 0.966 -0.243 0.583 1.343 -0.692 0.569 RESID 12 (I): 2.083 -0.816 -1.346 2.323 1.531 -0.161 RESID 13 (C): -4.116 -0.030 1.750 2.026 0.680 -0.153 RESID 14 (R): 2.623 -0.109 1.366 1.181 0.380 0.316 RESID 15 (N): 1.972 0.112 ----- 0.386 -0.666 -0.029 RESID 16 (F): -0.649 0.315 1.295 1.568 1.602 -0.521 RESID 17 (S): -2.282 0.000 0.916 0.351 -0.150 0.188 RESID 18 (N): -0.946 -0.295 0.560 0.143 -0.740 -0.336 RESID 19 (F): -1.768 -0.444 -0.093 1.903 0.572 0.348 RESID 20 (C): -2.899 -0.304 -0.958 3.005 -1.871 -0.529 RESID 21 (N): -3.325 -0.084 1.264 0.740 0.036 0.100 RESID 22 (V): 2.815 -0.719 0.571 3.883 -3.256 0.152 RESID 23 (D): 6.864 ----- ----- -1.542 -3.776 0.169 RESID 24 (V): 9.430 -0.956 0.025 3.986 -2.368 1.429 RESID 25 (V): -3.394 -0.484 0.991 1.950 -0.041 -0.355 RESID 26 (E): -1.849 -0.180 -0.403 -0.994 -0.831 -1.606 RESID 27 (I): -3.861 0.506 ----- -0.735 1.143 -0.127 RESID 28 (L): 0.954 -0.224 -1.079 -0.538 0.718 -0.075 RESID 29 (P): ----- -0.086 ----- ----- 0.148 ----- RESID 30 (Y): -1.750 0.020 -0.822 -2.070 -0.333 0.002 RESID 31 (L): -0.277 0.148 -1.648 -0.109 -0.157 0.121 RESID 32 (P): ----- -0.204 ----- ----- -0.683 ----- RESID 33 (C): -7.499 0.376 -0.276 -3.171 1.644 -1.389 RESID 34 (L): 4.402 0.060 1.130 -0.056 -0.867 0.240 RESID 35 (T): -0.246 -0.044 -0.751 -0.466 1.803 0.628 RESID 36 (A): -3.360 -0.047 0.630 0.220 -0.693 0.177 RESID 37 (R): -1.357 -0.089 1.221 -0.139 0.298 -0.680 RESID 38 (D): 0.598 -0.146 0.480 -1.229 0.673 -0.823 RESID 39 (Q): 0.228 -0.477 -0.112 2.245 -1.185 0.738 RESID 40 (D): -3.434 -0.099 0.616 -1.061 -2.875 0.027 RESID 41 (R): 1.020 0.071 1.175 -0.299 0.058 -0.162 RESID 42 (L): 1.810 -0.143 -0.099 0.235 0.324 0.632 RESID 43 (R): -0.278 -0.150 0.590 1.110 -0.025 0.166 RESID 44 (A): 0.832 -0.070 1.955 0.686 -0.456 -0.838 RESID 45 (T): -0.294 -0.345 ----- 0.165 -0.236 0.359 RESID 46 (C): 2.029 -0.425 2.054 0.569 -1.766 -0.173 RESID 47 (T): 3.072 -0.415 ----- 2.132 0.855 -0.131 RESID 48 (L): -2.070 -0.282 ----- 1.246 0.302 -0.212 RESID 49 (S): -1.947 0.034 0.320 0.994 0.236 0.310 RESID 50 (G): 1.013 ----- 1.828 0.175 ----- -0.010 RESID 51 (N): 1.288 -0.170 -0.589 3.290 2.914 0.029 RESID 52 (R): 0.776 -0.083 1.498 1.694 0.119 0.222 RESID 53 (D): -0.985 -0.316 0.474 -0.910 -2.248 0.714 RESID 54 (T): -2.192 -0.405 ----- 1.414 -1.946 -0.098 RESID 55 (L): 3.940 -0.554 -0.841 -0.218 0.275 0.811 RESID 56 (W): -1.466 -0.544 1.102 0.527 0.103 -0.287 RESID 57 (H): -2.634 -0.169 0.787 -0.436 -2.457 -0.241 RESID 58 (L): 1.086 -0.128 2.046 1.264 -1.300 0.319 RESID 59 (F): 1.690 -0.294 1.582 0.643 0.049 -0.175 RESID 60 (N): -2.600 -0.716 1.243 2.421 -0.551 -0.562 RESID 61 (T): -1.032 -0.461 ----- 1.098 -0.249 -0.094 RESID 62 (L): -1.370 -0.328 -0.793 0.390 1.070 0.175 RESID 63 (Q): -5.231 -1.394 -1.862 -1.347 -1.797 -1.539 RESID 64 (R): -2.144 -0.154 0.441 0.526 0.330 -0.669 RESID 65 (R): 0.079 -0.069 -1.318 -0.586 -0.842 0.297 RESID 66 (P): ----- 0.011 ----- ----- 0.971 ----- RESID 67 (G): 5.884 ----- 1.511 0.901 ----- 1.080 RESID 68 (W): -5.076 -0.072 1.165 -0.351 0.983 -0.461 RESID 69 (V): 0.654 -0.431 -0.206 1.422 0.406 -0.545 RESID 70 (E): -2.142 -0.071 1.051 0.158 -1.736 -0.504 RESID 71 (Y): -2.209 0.074 0.457 0.712 -0.353 -0.482 RESID 72 (F): -0.106 0.255 ----- -0.850 0.847 0.295 RESID 73 (I): 0.727 -0.321 0.124 1.534 1.502 0.075 RESID 74 (A): -1.480 -0.047 1.670 0.428 0.214 -0.146 RESID 75 (A): 1.276 0.083 -0.371 0.295 1.335 0.858 RESID 76 (L): -2.189 -0.280 1.006 1.118 1.415 0.564 RESID 77 (R): -1.584 -0.481 1.977 1.554 -0.861 -0.166 RESID 78 (G): 3.196 ----- -0.862 0.149 ----- 0.047 RESID 79 (C): -1.572 0.018 -1.850 2.261 0.209 -0.354 RESID 80 (E): -3.604 -0.202 0.419 -0.169 -2.710 -0.010 RESID 81 (L): 3.311 0.310 ----- -1.016 -0.818 0.082 RESID 82 (V): -3.721 -0.438 ----- 0.169 0.294 -0.485 RESID 83 (D): -0.075 -0.006 0.520 -0.969 -3.757 -0.362 RESID 84 (L): 0.892 0.011 0.270 0.021 0.937 0.113 RESID 85 (A): -0.541 -0.247 0.177 0.572 0.856 0.285 RESID 86 (D): -3.152 -0.088 -0.142 -1.600 -3.811 0.303 RESID 87 (E): 2.846 -0.065 -0.921 -0.249 -1.418 -0.268 RESID 88 (V): -0.785 -0.545 -0.826 0.545 0.196 0.154 RESID 89 (A): -1.076 -0.166 0.292 0.613 0.144 0.292 RESID 90 (S): -1.101 -0.135 1.070 -0.146 -0.393 0.127 RESID 91 (V): 0.824 -0.261 1.006 -0.135 0.295 -0.334 RESID 92 (Y): 1.058 -0.396 ----- 1.661 0.397 -0.172 RESID 93 (Q): -3.988 -0.375 ----- 0.015 0.105 0.021 RESID 94 (S): 0.897 -0.066 ----- 0.677 -0.836 0.211 RESID 95 (Y): -1.711 0.337 0.780 -0.736 2.558 -0.361 RESID 96 (Q): -1.351 -0.224 -0.604 1.218 -1.917 -0.194 RESID 97 (P): ----- -0.168 ----- -0.753 -0.189 ----- RESID 98 (R): 4.846 -0.185 1.441 1.024 -0.203 0.769 RESID 99 (T): 1.385 -0.171 -0.352 -1.653 0.908 -0.221 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 95 Average Difference: 0.264 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 101 Average Difference: 0.177 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 79 Average Difference: -0.410 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 96 Average Difference: -0.453 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 97 Average Difference: 0.254 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 95 Average Difference: 0.044 +/- 0.498 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 118.598 -2.905 RESID 0 (S): HA 4.531 4.531 4.377 0.154 RESID 0 (S): C 174.557 174.557 174.908 -0.351 RESID 0 (S): CA 58.478 58.478 59.217 -0.739 RESID 0 (S): CB 64.380 64.380 63.146 1.234 RESID 0 (S): H 8.631 8.631 8.621 0.010 RESID 1 (M): N 123.111 123.111 121.203 1.908 RESID 1 (M): HA 4.728 4.728 4.274 0.454 RESID 1 (M): C 174.846 174.846 173.328 1.518 RESID 1 (M): CA 55.655 55.655 54.992 0.663 RESID 1 (M): CB 32.035 32.035 31.329 0.706 RESID 1 (M): H 8.641 8.641 8.450 0.191 RESID 2 (P): HA 4.477 4.477 5.167 -0.690 RESID 2 (P): CB 32.000 32.000 32.577 -0.577 RESID 3 (F): N 121.126 121.126 125.963 -4.837 RESID 3 (F): HA 4.366 4.366 4.596 -0.230 RESID 3 (F): CA 60.862 60.862 59.657 1.205 RESID 3 (F): CB 39.368 39.368 40.452 -1.084 RESID 3 (F): H 8.177 8.177 8.971 -0.794 RESID 4 (A): N 121.170 121.170 122.178 -1.008 RESID 4 (A): HA 3.835 3.835 4.064 -0.230 RESID 4 (A): C 181.522 181.522 178.696 2.826 RESID 4 (A): CA 55.454 55.454 54.849 0.605 RESID 4 (A): CB 19.436 19.436 18.511 0.925 RESID 4 (A): H 8.444 8.444 8.900 -0.456 RESID 5 (E): N 118.932 118.932 119.214 -0.282 RESID 5 (E): HA 3.855 3.855 4.002 -0.147 RESID 5 (E): C 177.971 177.971 178.212 -0.241 RESID 5 (E): CA 60.631 60.631 60.358 0.273 RESID 5 (E): CB 28.761 28.761 28.726 0.035 RESID 5 (E): H 8.454 8.454 8.708 -0.254 RESID 6 (D): N 120.471 120.471 119.071 1.400 RESID 6 (D): C 178.885 178.885 178.059 0.826 RESID 6 (D): CA 57.072 57.072 57.398 -0.326 RESID 6 (D): CB 39.132 39.132 40.588 -1.456 RESID 6 (D): H 8.316 8.316 8.461 -0.145 RESID 7 (K): N 118.335 118.335 119.197 -0.862 RESID 7 (K): HA 3.690 3.690 3.920 -0.230 RESID 7 (K): C 180.080 180.080 179.285 0.795 RESID 7 (K): CA 58.720 58.720 58.847 -0.127 RESID 7 (K): CB 31.794 31.794 31.579 0.215 RESID 7 (K): H 8.249 8.249 7.691 0.558 RESID 8 (T): N 119.222 119.222 117.209 2.013 RESID 8 (T): HA 3.975 3.975 3.959 0.016 RESID 8 (T): CA 68.453 68.453 66.755 1.698 RESID 8 (T): CB 67.387 67.387 68.965 -1.578 RESID 8 (T): H 7.897 7.897 7.983 -0.086 RESID 9 (Y): N 123.054 123.054 122.927 0.127 RESID 9 (Y): HA 4.253 4.253 4.128 0.125 RESID 9 (Y): C 177.441 177.441 177.669 -0.228 RESID 9 (Y): CA 61.898 61.898 62.007 -0.109 RESID 9 (Y): CB 37.849 37.849 38.432 -0.583 RESID 9 (Y): H 8.605 8.605 8.562 0.043 RESID 10 (K): N 118.366 118.366 118.589 -0.223 RESID 10 (K): HA 3.594 3.594 3.708 -0.114 RESID 10 (K): C 178.885 178.885 178.777 0.108 RESID 10 (K): CA 60.044 60.044 59.347 0.697 RESID 10 (K): CB 32.045 32.045 32.203 -0.158 RESID 10 (K): H 8.066 8.066 8.316 -0.250 RESID 11 (Y): N 120.539 120.539 120.451 0.088 RESID 11 (Y): HA 3.990 3.990 4.127 -0.137 RESID 11 (Y): C 178.233 178.233 177.603 0.630 RESID 11 (Y): CA 62.528 62.528 61.674 0.854 RESID 11 (Y): CB 38.363 38.363 38.687 -0.324 RESID 11 (Y): H 7.875 7.875 7.680 0.195 RESID 12 (I): N 121.893 121.893 118.397 3.496 RESID 12 (I): HA 3.096 3.096 3.842 -0.746 RESID 12 (I): C 177.015 177.015 178.344 -1.329 RESID 12 (I): CA 65.763 65.763 63.227 2.536 RESID 12 (I): CB 37.552 37.552 36.291 1.260 RESID 12 (I): H 8.154 8.154 8.385 -0.231 RESID 13 (C): N 113.894 113.894 118.832 -4.938 RESID 13 (C): HA 3.887 3.887 4.072 -0.185 RESID 13 (C): C 178.288 178.288 177.178 1.110 RESID 13 (C): CA 64.337 64.337 62.929 1.408 RESID 13 (C): CB 27.005 27.005 26.706 0.299 RESID 13 (C): H 7.551 7.551 7.926 -0.375 RESID 14 (R): N 119.228 119.228 119.531 -0.303 RESID 14 (R): HA 4.070 4.070 4.021 0.049 RESID 14 (R): C 177.127 177.127 176.531 0.596 RESID 14 (R): CA 58.494 58.494 58.826 -0.332 RESID 14 (R): CB 30.422 30.422 29.927 0.496 RESID 14 (R): H 7.991 7.991 7.645 0.346 RESID 15 (N): N 117.367 117.367 115.466 1.901 RESID 15 (N): HA 4.969 4.969 4.944 0.025 RESID 15 (N): CA 52.763 52.763 52.133 0.631 RESID 15 (N): CB 38.585 38.585 38.782 -0.197 RESID 15 (N): H 7.643 7.643 7.720 -0.077 RESID 16 (F): N 122.356 122.356 121.511 0.845 RESID 16 (F): HA 4.216 4.216 4.261 -0.045 RESID 16 (F): C 178.084 178.084 176.168 1.916 RESID 16 (F): CA 63.177 63.177 61.375 1.802 RESID 16 (F): CB 40.589 40.589 39.145 1.444 RESID 16 (F): H 6.992 6.992 7.361 -0.369 RESID 17 (S): N 112.937 112.937 113.045 -0.108 RESID 17 (S): HA 4.199 4.199 4.325 -0.126 RESID 17 (S): C 176.726 176.726 176.934 -0.208 RESID 17 (S): CA 62.052 62.052 60.135 1.917 RESID 17 (S): CB 62.552 62.552 63.143 -0.591 RESID 17 (S): H 8.840 8.840 8.530 0.310 RESID 18 (N): N 118.809 118.809 122.354 -3.545 RESID 18 (N): HA 4.358 4.358 4.500 -0.142 RESID 18 (N): C 175.967 175.967 177.500 -1.533 RESID 18 (N): CA 54.910 54.910 55.712 -0.801 RESID 18 (N): CB 37.828 37.828 38.270 -0.442 RESID 18 (N): H 8.130 8.130 7.907 0.223 RESID 19 (F): N 115.750 115.750 117.305 -1.555 RESID 19 (F): HA 4.285 4.285 4.537 -0.252 RESID 19 (F): C 175.370 175.370 176.197 -0.827 RESID 19 (F): CA 58.862 58.862 59.570 -0.708 RESID 19 (F): CB 39.878 39.878 38.542 1.336 RESID 19 (F): H 8.062 8.062 7.879 0.183 RESID 20 (C): N 113.958 113.958 117.770 -3.812 RESID 20 (C): HA 3.943 3.943 4.199 -0.256 RESID 20 (C): C 173.823 173.823 175.439 -1.616 RESID 20 (C): CA 61.788 61.788 59.984 1.804 RESID 20 (C): CB 27.383 27.383 27.590 -0.207 RESID 20 (C): H 6.850 6.850 7.582 -0.732 RESID 21 (N): N 116.691 116.691 119.930 -3.239 RESID 21 (N): HA 4.744 4.744 4.791 -0.047 RESID 21 (N): C 175.299 175.299 173.710 1.589 RESID 21 (N): CA 53.290 53.290 52.747 0.543 RESID 21 (N): CB 38.313 38.313 38.196 0.117 RESID 21 (N): H 8.251 8.251 7.649 0.602 RESID 22 (V): N 122.431 122.431 119.600 2.831 RESID 22 (V): HA 3.550 3.550 4.261 -0.711 RESID 22 (V): C 174.034 174.034 173.712 0.322 RESID 22 (V): CA 63.937 63.937 60.115 3.822 RESID 22 (V): CB 31.523 31.523 35.853 -4.330 RESID 22 (V): H 7.573 7.573 7.422 0.151 RESID 23 (D): N 127.219 127.219 124.892 2.327 RESID 23 (D): CA 52.186 52.186 52.917 -0.731 RESID 23 (D): CB 38.793 38.793 40.848 -2.055 RESID 23 (D): H 8.687 8.687 8.699 -0.012 RESID 24 (V): N 127.835 127.835 124.700 3.135 RESID 24 (V): HA 3.293 3.293 3.898 -0.606 RESID 24 (V): C 176.867 176.867 177.302 -0.435 RESID 24 (V): CA 67.163 67.163 64.510 2.653 RESID 24 (V): CB 32.015 32.015 31.751 0.264 RESID 24 (V): H 9.409 9.409 8.581 0.828 RESID 25 (V): N 114.324 114.324 116.375 -2.051 RESID 25 (V): HA 3.519 3.519 3.933 -0.414 RESID 25 (V): C 178.006 178.006 177.801 0.205 RESID 25 (V): CA 66.688 66.688 65.008 1.679 RESID 25 (V): CB 31.532 31.532 31.599 -0.067 RESID 25 (V): H 8.038 8.038 7.719 0.319 RESID 26 (E): N 117.009 117.009 120.156 -3.147 RESID 26 (E): HA 4.091 4.091 4.261 -0.170 RESID 26 (E): C 177.303 177.303 178.018 -0.715 RESID 26 (E): CA 57.432 57.432 58.164 -0.732 RESID 26 (E): CB 28.965 28.965 29.760 -0.795 RESID 26 (E): H 7.220 7.220 8.425 -1.205 RESID 27 (I): N 114.080 114.080 118.724 -4.644 RESID 27 (I): HA 4.361 4.361 3.843 0.518 RESID 27 (I): CA 62.732 62.732 64.196 -1.464 RESID 27 (I): CB 39.591 39.591 38.071 1.520 RESID 27 (I): H 7.647 7.647 7.235 0.412 RESID 28 (L): N 121.867 121.867 120.797 1.070 RESID 28 (L): HA 3.937 3.937 4.381 -0.444 RESID 28 (L): C 175.756 175.756 177.333 -1.577 RESID 28 (L): CA 59.967 59.967 59.635 0.332 RESID 28 (L): CB 39.513 39.513 39.069 0.444 RESID 28 (L): H 7.434 7.434 7.571 -0.137 RESID 29 (P): HA 4.210 4.210 4.331 -0.121 RESID 29 (P): CB 31.310 31.310 30.974 0.336 RESID 30 (Y): N 113.832 113.832 116.746 -2.914 RESID 30 (Y): HA 4.502 4.502 4.516 -0.014 RESID 30 (Y): C 174.386 174.386 175.182 -0.796 RESID 30 (Y): CA 57.694 57.694 59.775 -2.081 RESID 30 (Y): CB 39.099 39.099 39.584 -0.485 RESID 30 (Y): H 7.628 7.628 7.675 -0.047 RESID 31 (L): N 118.331 118.331 118.689 -0.358 RESID 31 (L): HA 4.877 4.877 4.750 0.127 RESID 31 (L): C 173.849 173.849 175.314 -1.465 RESID 31 (L): CA 51.692 51.692 52.051 -0.359 RESID 31 (L): CB 42.802 42.802 42.436 0.366 RESID 31 (L): H 7.619 7.619 7.358 0.261 RESID 32 (P): HA 4.355 4.355 4.563 -0.208 RESID 32 (P): CB 31.410 31.410 31.749 -0.339 RESID 33 (C): N 110.978 110.978 118.240 -7.262 RESID 33 (C): HA 4.341 4.341 4.389 -0.048 RESID 33 (C): C 174.139 174.139 173.782 0.357 RESID 33 (C): CA 56.212 56.212 58.357 -2.145 RESID 33 (C): CB 28.922 28.922 27.638 1.284 RESID 33 (C): H 6.414 6.414 7.528 -1.114 RESID 34 (L): N 123.111 123.111 119.998 3.113 RESID 34 (L): HA 4.606 4.606 4.499 0.107 RESID 34 (L): C 176.646 176.646 176.502 0.144 RESID 34 (L): CA 53.891 53.891 53.713 0.178 RESID 34 (L): CB 42.691 42.691 43.926 -1.235 RESID 34 (L): H 7.550 7.550 7.257 0.293 RESID 35 (T): N 113.831 113.831 116.349 -2.518 RESID 35 (T): HA 4.205 4.205 4.361 -0.156 RESID 35 (T): C 175.324 175.324 175.695 -0.371 RESID 35 (T): CA 61.200 61.200 61.740 -0.540 RESID 35 (T): CB 71.318 71.318 70.117 1.201 RESID 35 (T): H 8.586 8.586 8.215 0.371 RESID 36 (A): N 124.128 124.128 127.794 -3.666 RESID 36 (A): HA 3.924 3.924 4.061 -0.137 RESID 36 (A): C 180.397 180.397 179.687 0.710 RESID 36 (A): CA 55.920 55.920 55.486 0.434 RESID 36 (A): CB 17.803 17.803 18.574 -0.771 RESID 36 (A): H 8.836 8.836 8.808 0.028 RESID 37 (R): N 116.793 116.793 115.517 1.276 RESID 37 (R): HA 3.986 3.986 4.023 -0.037 RESID 37 (R): C 179.272 179.272 177.659 1.613 RESID 37 (R): CA 59.232 59.232 59.172 0.060 RESID 37 (R): CB 29.905 29.905 29.783 0.122 RESID 37 (R): H 8.060 8.060 8.473 -0.413 RESID 38 (D): N 120.030 120.030 118.214 1.816 RESID 38 (D): HA 4.248 4.248 4.524 -0.276 RESID 38 (D): C 178.885 178.885 178.329 0.556 RESID 38 (D): CA 57.187 57.187 57.068 0.119 RESID 38 (D): CB 40.933 40.933 41.072 -0.139 RESID 38 (D): H 7.782 7.782 7.585 0.197 RESID 39 (Q): N 118.223 118.223 117.261 0.962 RESID 39 (Q): HA 3.665 3.665 4.030 -0.365 RESID 39 (Q): C 178.041 178.041 178.046 -0.005 RESID 39 (Q): CA 60.601 60.601 57.797 2.804 RESID 39 (Q): CB 27.797 27.797 28.661 -0.864 RESID 39 (Q): H 8.476 8.476 8.036 0.440 RESID 40 (D): N 117.908 117.908 120.164 -2.256 RESID 40 (D): HA 4.253 4.253 4.410 -0.157 RESID 40 (D): C 178.639 178.639 178.378 0.261 RESID 40 (D): CA 56.400 56.400 56.792 -0.392 RESID 40 (D): CB 38.028 38.028 41.037 -3.009 RESID 40 (D): H 8.386 8.386 8.302 0.084 RESID 41 (R): N 120.990 120.990 119.541 1.449 RESID 41 (R): HA 4.042 4.042 4.182 -0.140 RESID 41 (R): C 179.795 179.795 178.324 1.471 RESID 41 (R): CA 59.445 59.445 57.947 1.498 RESID 41 (R): CB 30.258 30.258 29.683 0.575 RESID 41 (R): H 8.130 8.130 7.685 0.445 RESID 42 (L): N 121.219 121.219 118.608 2.611 RESID 42 (L): HA 3.935 3.935 4.182 -0.247 RESID 42 (L): C 178.850 178.850 178.678 0.172 RESID 42 (L): CA 58.267 58.267 57.367 0.899 RESID 42 (L): CB 42.033 42.033 41.578 0.455 RESID 42 (L): H 8.179 8.179 7.550 0.629 RESID 43 (R): N 119.310 119.310 119.251 0.059 RESID 43 (R): HA 3.724 3.724 4.139 -0.415 RESID 43 (R): C 179.099 179.099 178.333 0.766 RESID 43 (R): CA 60.814 60.814 58.744 2.070 RESID 43 (R): CB 30.179 30.179 29.948 0.231 RESID 43 (R): H 8.296 8.296 7.874 0.422 RESID 44 (A): N 121.305 121.305 122.688 -1.383 RESID 44 (A): HA 4.103 4.103 4.279 -0.176 RESID 44 (A): C 180.924 180.924 179.064 1.860 RESID 44 (A): CA 55.225 55.225 54.806 0.419 RESID 44 (A): CB 18.096 18.096 18.557 -0.461 RESID 44 (A): H 7.774 7.774 7.335 0.439 RESID 45 (T): N 115.017 115.017 115.830 -0.813 RESID 45 (T): HA 3.879 3.879 4.066 -0.187 RESID 45 (T): CA 66.327 66.327 67.310 -0.983 RESID 45 (T): CB 68.809 68.809 68.452 0.357 RESID 45 (T): H 8.167 8.167 8.359 -0.192 RESID 46 (C): N 123.609 123.609 119.193 4.416 RESID 46 (C): HA 4.019 4.019 4.265 -0.246 RESID 46 (C): C 178.077 178.077 176.635 1.442 RESID 46 (C): CA 62.945 62.945 62.369 0.576 RESID 46 (C): CB 26.139 26.139 26.450 -0.311 RESID 46 (C): H 8.084 8.084 8.356 -0.272 RESID 47 (T): N 115.520 115.520 114.663 0.857 RESID 47 (T): HA 3.915 3.915 4.375 -0.460 RESID 47 (T): CA 66.063 66.063 63.215 2.848 RESID 47 (T): CB 69.245 69.245 68.249 0.996 RESID 47 (T): H 7.735 7.735 7.752 -0.017 RESID 48 (L): N 120.099 120.099 120.829 -0.730 RESID 48 (L): HA 4.226 4.226 4.470 -0.244 RESID 48 (L): CA 57.563 57.563 56.255 1.308 RESID 48 (L): CB 43.625 43.625 43.373 0.252 RESID 48 (L): H 7.464 7.464 7.800 -0.336 RESID 49 (S): N 111.979 111.979 111.453 0.526 RESID 49 (S): HA 4.661 4.661 4.682 -0.021 RESID 49 (S): C 175.581 175.581 174.794 0.787 RESID 49 (S): CA 59.590 59.590 58.243 1.347 RESID 49 (S): CB 65.335 65.335 64.966 0.369 RESID 49 (S): H 8.781 8.781 8.489 0.292 RESID 50 (G): N 110.194 110.194 110.442 -0.248 RESID 50 (G): C 175.123 175.123 174.121 1.002 RESID 50 (G): CA 44.902 44.902 44.574 0.328 RESID 50 (G): H 7.955 7.955 7.590 0.365 RESID 51 (N): N 121.050 121.050 120.465 0.585 RESID 51 (N): HA 4.250 4.250 4.413 -0.163 RESID 51 (N): C 176.403 176.403 177.153 -0.750 RESID 51 (N): CA 59.303 59.303 56.222 3.081 RESID 51 (N): CB 41.599 41.599 38.256 3.343 RESID 51 (N): H 8.898 8.898 8.880 0.018 RESID 52 (R): N 119.825 119.825 120.963 -1.138 RESID 52 (R): HA 4.038 4.038 3.918 0.120 RESID 52 (R): C 178.850 178.850 177.836 1.014 RESID 52 (R): CA 61.064 61.064 60.191 0.873 RESID 52 (R): CB 30.023 30.023 29.875 0.148 RESID 52 (R): H 8.696 8.696 8.621 0.075 RESID 53 (D): N 116.032 116.032 116.050 -0.018 RESID 53 (D): HA 4.546 4.546 4.746 -0.200 RESID 53 (D): C 178.996 178.996 178.844 0.152 RESID 53 (D): CA 56.079 56.079 56.986 -0.907 RESID 53 (D): CB 38.371 38.371 40.847 -2.476 RESID 53 (D): H 9.036 9.036 7.993 1.043 RESID 54 (T): N 115.848 115.848 118.705 -2.857 RESID 54 (T): HA 3.746 3.746 4.129 -0.383 RESID 54 (T): CA 67.885 67.885 67.161 0.724 RESID 54 (T): CB 66.953 66.953 68.804 -1.851 RESID 54 (T): H 7.782 7.782 7.779 0.003 RESID 55 (L): N 125.987 125.987 122.123 3.864 RESID 55 (L): HA 3.554 3.554 4.048 -0.494 RESID 55 (L): C 177.901 177.901 178.361 -0.460 RESID 55 (L): CA 58.453 58.453 59.524 -1.071 RESID 55 (L): CB 41.863 41.863 41.526 0.337 RESID 55 (L): H 8.740 8.740 8.696 0.044 RESID 56 (W): N 116.672 116.672 119.018 -2.346 RESID 56 (W): HA 4.080 4.080 4.505 -0.425 RESID 56 (W): C 179.588 179.588 177.610 1.978 RESID 56 (W): CA 61.481 61.481 61.141 0.340 RESID 56 (W): CB 29.192 29.192 29.773 -0.581 RESID 56 (W): H 7.642 7.642 8.118 -0.476 RESID 57 (H): N 115.754 115.754 119.382 -3.628 RESID 57 (H): HA 4.276 4.276 4.243 0.033 RESID 57 (H): C 177.514 177.514 177.500 0.014 RESID 57 (H): CA 58.952 58.952 58.411 0.541 RESID 57 (H): CB 28.002 28.002 30.705 -2.703 RESID 57 (H): H 7.407 7.407 7.644 -0.237 RESID 58 (L): N 123.934 123.934 122.815 1.119 RESID 58 (L): HA 3.787 3.787 3.773 0.014 RESID 58 (L): C 178.115 178.115 177.897 0.218 RESID 58 (L): CA 58.909 58.909 57.821 1.088 RESID 58 (L): CB 40.815 40.815 41.480 -0.665 RESID 58 (L): H 8.996 8.996 8.358 0.638 RESID 59 (F): N 117.721 117.721 115.785 1.936 RESID 59 (F): HA 3.935 3.935 3.798 0.137 RESID 59 (F): C 176.987 176.987 177.965 -0.978 RESID 59 (F): CA 60.113 60.113 61.650 -1.537 RESID 59 (F): CB 36.960 36.960 37.904 -0.944 RESID 59 (F): H 8.201 8.201 8.600 -0.399 RESID 60 (N): N 115.695 115.695 117.862 -2.167 RESID 60 (N): HA 3.919 3.919 4.237 -0.318 RESID 60 (N): C 176.670 176.670 176.906 -0.236 RESID 60 (N): CA 56.756 56.756 56.004 0.752 RESID 60 (N): CB 39.318 39.318 38.786 0.532 RESID 60 (N): H 7.666 7.666 7.728 -0.062 RESID 61 (T): N 115.110 115.110 114.603 0.507 RESID 61 (T): HA 3.733 3.733 4.126 -0.393 RESID 61 (T): CA 66.319 66.319 65.230 1.089 RESID 61 (T): CB 69.174 69.174 69.169 0.005 RESID 61 (T): H 7.782 7.782 7.612 0.170 RESID 62 (L): N 121.559 121.559 123.267 -1.708 RESID 62 (L): HA 3.489 3.489 3.768 -0.279 RESID 62 (L): C 176.600 176.600 178.159 -1.559 RESID 62 (L): CA 57.965 57.965 58.033 -0.068 RESID 62 (L): CB 42.335 42.335 40.908 1.427 RESID 62 (L): H 8.362 8.362 8.335 0.027 RESID 63 (Q): N 109.150 109.150 115.312 -6.162 RESID 63 (Q): HA 2.077 2.077 3.261 -1.184 RESID 63 (Q): C 175.194 175.194 177.286 -2.092 RESID 63 (Q): CA 56.266 56.266 57.456 -1.190 RESID 63 (Q): CB 25.694 25.694 27.621 -1.927 RESID 63 (Q): H 6.458 6.458 7.146 -0.688 RESID 64 (R): N 116.029 116.029 118.474 -2.445 RESID 64 (R): HA 4.098 4.098 4.112 -0.014 RESID 64 (R): C 176.459 176.459 177.118 -0.659 RESID 64 (R): CA 56.143 56.143 57.779 -1.636 RESID 64 (R): CB 30.584 30.584 30.684 -0.100 RESID 64 (R): H 6.596 6.596 7.273 -0.677 RESID 65 (R): N 120.422 120.422 119.439 0.983 RESID 65 (R): HA 4.834 4.834 4.711 0.123 RESID 65 (R): C 173.436 173.436 173.765 -0.329 RESID 65 (R): CA 51.545 51.545 53.047 -1.502 RESID 65 (R): CB 28.996 28.996 29.847 -0.851 RESID 65 (R): H 7.932 7.932 7.855 0.077 RESID 66 (P): HA 4.574 4.574 4.526 0.048 RESID 66 (P): CB 32.059 32.059 31.963 0.096 RESID 67 (G): N 111.953 111.953 112.299 -0.346 RESID 67 (G): C 177.057 177.057 175.805 1.252 RESID 67 (G): CA 46.307 46.307 44.847 1.460 RESID 67 (G): H 9.198 9.198 8.305 0.893 RESID 68 (W): N 117.467 117.467 120.589 -3.122 RESID 68 (W): HA 4.342 4.342 4.443 -0.101 RESID 68 (W): C 177.690 177.690 176.710 0.980 RESID 68 (W): CA 60.116 60.116 60.293 -0.177 RESID 68 (W): CB 29.190 29.190 28.382 0.808 RESID 68 (W): H 7.647 7.647 7.873 -0.226 RESID 69 (V): N 121.482 121.482 121.000 0.482 RESID 69 (V): HA 2.637 2.637 3.089 -0.452 RESID 69 (V): C 177.993 177.993 177.875 0.118 RESID 69 (V): CA 67.466 67.466 65.876 1.590 RESID 69 (V): CB 30.026 30.026 30.149 -0.123 RESID 69 (V): H 6.666 6.666 7.101 -0.435 RESID 70 (E): N 116.350 116.350 119.861 -3.511 RESID 70 (E): HA 3.825 3.825 3.849 -0.024 RESID 70 (E): C 180.362 180.362 178.974 1.388 RESID 70 (E): CA 59.221 59.221 59.681 -0.460 RESID 70 (E): CB 27.305 27.305 28.697 -1.392 RESID 70 (E): H 7.410 7.410 8.024 -0.614 RESID 71 (Y): N 116.750 116.750 118.450 -1.700 RESID 71 (Y): HA 4.450 4.450 4.317 0.133 RESID 71 (Y): C 178.411 178.411 178.313 0.098 RESID 71 (Y): CA 61.602 61.602 61.163 0.438 RESID 71 (Y): CB 38.355 38.355 38.419 -0.064 RESID 71 (Y): H 7.159 7.159 7.384 -0.225 RESID 72 (F): N 121.610 121.610 121.392 0.218 RESID 72 (F): HA 4.502 4.502 4.254 0.248 RESID 72 (F): CA 60.820 60.820 61.378 -0.558 RESID 72 (F): CB 40.049 40.049 39.178 0.871 RESID 72 (F): H 9.007 9.007 8.366 0.641 RESID 73 (I): N 119.200 119.200 119.481 -0.281 RESID 73 (I): HA 3.180 3.180 3.423 -0.243 RESID 73 (I): C 177.620 177.620 177.669 -0.049 RESID 73 (I): CA 67.197 67.197 65.540 1.657 RESID 73 (I): CB 39.023 39.023 37.531 1.492 RESID 73 (I): H 8.644 8.644 8.684 -0.040 RESID 74 (A): N 119.624 119.624 121.014 -1.390 RESID 74 (A): HA 3.954 3.954 3.988 -0.034 RESID 74 (A): C 181.030 181.030 179.214 1.816 RESID 74 (A): CA 55.411 55.411 54.798 0.612 RESID 74 (A): CB 18.136 18.136 17.933 0.203 RESID 74 (A): H 7.476 7.476 7.886 -0.410 RESID 75 (A): N 123.625 123.625 122.158 1.467 RESID 75 (A): HA 3.838 3.838 3.577 0.261 RESID 75 (A): C 179.272 179.272 179.489 -0.217 RESID 75 (A): CA 55.102 55.102 54.576 0.526 RESID 75 (A): CB 19.593 19.593 18.323 1.270 RESID 75 (A): H 8.524 8.524 7.517 1.007 RESID 76 (L): N 118.114 118.114 120.259 -2.145 RESID 76 (L): HA 3.672 3.672 3.941 -0.269 RESID 76 (L): C 180.001 180.001 178.928 1.073 RESID 76 (L): CA 58.256 58.256 57.349 0.907 RESID 76 (L): CB 41.619 41.619 40.291 1.328 RESID 76 (L): H 8.153 8.153 7.626 0.527 RESID 77 (R): N 117.830 117.830 119.136 -1.306 RESID 77 (R): HA 3.447 3.447 3.977 -0.530 RESID 77 (R): C 180.889 180.889 178.484 2.405 RESID 77 (R): CA 61.066 61.066 59.059 2.007 RESID 77 (R): CB 29.197 29.197 30.074 -0.877 RESID 77 (R): H 7.945 7.945 7.707 0.238 RESID 78 (G): N 110.202 110.202 105.705 4.497 RESID 78 (G): C 174.807 174.807 175.700 -0.893 RESID 78 (G): CA 46.560 46.560 46.120 0.440 RESID 78 (G): H 8.269 8.269 7.669 0.600 RESID 79 (C): N 115.567 115.567 119.067 -3.500 RESID 79 (C): HA 4.389 4.389 4.376 0.013 RESID 79 (C): C 173.025 173.025 175.226 -2.201 RESID 79 (C): CA 59.957 59.957 59.923 0.034 RESID 79 (C): CB 27.805 27.805 28.591 -0.786 RESID 79 (C): H 7.132 7.132 7.587 -0.455 RESID 80 (E): N 111.759 111.759 117.227 -5.468 RESID 80 (E): HA 3.733 3.733 4.362 -0.629 RESID 80 (E): C 175.827 175.827 175.130 0.697 RESID 80 (E): CA 57.467 57.467 56.174 1.293 RESID 80 (E): CB 24.717 24.717 30.527 -5.810 RESID 80 (E): H 7.772 7.772 8.042 -0.270 RESID 81 (L): N 124.692 124.692 123.148 1.544 RESID 81 (L): HA 4.691 4.691 4.824 -0.133 RESID 81 (L): CA 52.955 52.955 54.052 -1.097 RESID 81 (L): CB 39.391 39.391 41.870 -2.479 RESID 81 (L): H 8.167 8.167 8.477 -0.310 RESID 82 (V): N 118.320 118.320 121.965 -3.645 RESID 82 (V): HA 3.177 3.177 3.656 -0.479 RESID 82 (V): CA 66.710 66.710 66.334 0.376 RESID 82 (V): CB 31.948 31.948 31.995 -0.047 RESID 82 (V): H 7.141 7.141 8.109 -0.968 RESID 83 (D): N 118.733 118.733 119.464 -0.731 RESID 83 (D): HA 4.332 4.332 4.325 0.007 RESID 83 (D): C 178.674 178.674 178.001 0.673 RESID 83 (D): CA 56.443 56.443 56.842 -0.398 RESID 83 (D): CB 36.829 36.829 39.375 -2.546 RESID 83 (D): H 8.385 8.385 8.787 -0.402 RESID 84 (L): N 121.026 121.026 121.679 -0.653 RESID 84 (L): HA 3.979 3.979 4.282 -0.303 RESID 84 (L): C 178.796 178.796 178.921 -0.125 RESID 84 (L): CA 57.522 57.522 57.094 0.428 RESID 84 (L): CB 42.495 42.495 41.538 0.957 RESID 84 (L): H 7.770 7.770 7.605 0.165 RESID 85 (A): N 121.525 121.525 122.057 -0.532 RESID 85 (A): HA 3.661 3.661 3.851 -0.190 RESID 85 (A): C 179.322 179.322 179.133 0.189 RESID 85 (A): CA 55.841 55.841 55.234 0.607 RESID 85 (A): CB 18.927 18.927 18.008 0.919 RESID 85 (A): H 8.126 8.126 7.825 0.301 RESID 86 (D): N 115.349 115.349 118.493 -3.144 RESID 86 (D): HA 4.273 4.273 4.331 -0.058 RESID 86 (D): C 178.463 178.463 178.505 -0.042 RESID 86 (D): CA 55.711 55.711 57.387 -1.676 RESID 86 (D): CB 37.162 37.162 40.987 -3.825 RESID 86 (D): H 8.410 8.410 8.266 0.144 RESID 87 (E): N 122.529 122.529 120.020 2.509 RESID 87 (E): HA 4.036 4.036 4.066 -0.030 RESID 87 (E): C 178.508 178.508 179.409 -0.901 RESID 87 (E): CA 59.354 59.354 59.435 -0.081 RESID 87 (E): CB 28.273 28.273 29.900 -1.627 RESID 87 (E): H 8.012 8.012 7.756 0.256 RESID 88 (V): N 119.148 119.148 119.339 -0.191 RESID 88 (V): HA 3.330 3.330 3.902 -0.572 RESID 88 (V): C 177.240 177.240 178.121 -0.881 RESID 88 (V): CA 67.249 67.249 65.835 1.414 RESID 88 (V): CB 31.529 31.529 30.981 0.548 RESID 88 (V): H 8.291 8.291 8.151 0.140 RESID 89 (A): N 120.709 120.709 122.203 -1.494 RESID 89 (A): HA 3.915 3.915 4.048 -0.133 RESID 89 (A): C 180.186 180.186 179.900 0.286 RESID 89 (A): CA 56.059 56.059 55.311 0.748 RESID 89 (A): CB 18.235 18.235 18.031 0.204 RESID 89 (A): H 8.548 8.548 8.420 0.128 RESID 90 (S): N 113.035 113.035 113.748 -0.713 RESID 90 (S): HA 4.047 4.047 4.159 -0.112 RESID 90 (S): C 177.564 177.564 176.663 0.901 RESID 90 (S): CA 61.771 61.771 61.326 0.445 RESID 90 (S): CB 62.907 62.907 63.219 -0.312 RESID 90 (S): H 7.969 7.969 7.851 0.118 RESID 91 (V): N 123.417 123.417 122.299 1.118 RESID 91 (V): HA 3.347 3.347 3.593 -0.246 RESID 91 (V): C 178.428 178.428 177.616 0.812 RESID 91 (V): CA 66.129 66.129 66.623 -0.494 RESID 91 (V): CB 31.771 31.771 31.220 0.551 RESID 91 (V): H 7.713 7.713 7.479 0.234 RESID 92 (Y): N 121.458 121.458 118.755 2.703 RESID 92 (Y): HA 4.191 4.191 4.525 -0.334 RESID 92 (Y): CA 60.994 60.994 59.401 1.593 RESID 92 (Y): CB 38.985 38.985 38.206 0.779 RESID 92 (Y): H 8.395 8.395 8.263 0.132 RESID 93 (Q): N 115.549 115.549 117.329 -1.780 RESID 93 (Q): HA 3.711 3.711 4.183 -0.472 RESID 93 (Q): CA 58.094 58.094 57.078 1.016 RESID 93 (Q): CB 28.298 28.298 28.694 -0.396 RESID 93 (Q): H 8.167 8.167 7.624 0.543 RESID 94 (S): N 115.923 115.923 114.922 1.001 RESID 94 (S): HA 4.096 4.096 4.269 -0.173 RESID 94 (S): CA 60.971 60.971 60.286 0.685 RESID 94 (S): CB 62.635 62.635 64.327 -1.692 RESID 94 (S): H 7.642 7.642 7.592 0.050 RESID 95 (Y): N 119.565 119.565 121.442 -1.877 RESID 95 (Y): HA 4.759 4.759 4.501 0.258 RESID 95 (Y): C 175.334 175.334 174.206 1.128 RESID 95 (Y): CA 57.698 57.698 56.886 0.812 RESID 95 (Y): CB 39.319 39.319 37.445 1.874 RESID 95 (Y): H 7.069 7.069 8.061 -0.992 RESID 96 (Q): N 119.872 119.872 119.671 0.201 RESID 96 (Q): HA 4.365 4.365 4.001 0.364 RESID 96 (Q): C 173.612 173.612 173.552 0.060 RESID 96 (Q): CA 54.336 54.336 55.816 -1.480 RESID 96 (Q): CB 28.494 28.494 27.237 1.257 RESID 96 (Q): H 7.409 7.409 8.501 -1.092 RESID 97 (P): HA 4.318 4.318 4.500 -0.182 RESID 97 (P): CA 63.014 63.014 63.366 -0.352 RESID 97 (P): CB 32.098 32.098 32.187 -0.089 RESID 98 (R): N 121.759 121.759 119.020 2.739 RESID 98 (R): HA 4.342 4.342 4.622 -0.280 RESID 98 (R): C 176.848 176.848 176.930 -0.082 RESID 98 (R): CA 56.221 56.221 54.883 1.338 RESID 98 (R): CB 31.087 31.087 31.335 -0.248 RESID 98 (R): H 8.423 8.423 7.454 0.969 RESID 99 (T): N 115.292 115.292 114.148 1.144 RESID 99 (T): HA 4.323 4.323 4.292 0.031 RESID 99 (T): C 174.350 174.350 174.580 -0.230 RESID 99 (T): CA 61.906 61.906 64.106 -2.200 RESID 99 (T): CB 70.180 70.180 69.085 1.095 RESID 99 (T): H 8.179 8.179 8.317 -0.138 N HA C CA CB H RESID 1 (M): 1.908 0.454 1.518 0.663 0.706 0.191 RESID 2 (P): ----- -0.690 ----- ----- -0.577 ----- RESID 3 (F): -4.837 -0.230 ----- 1.205 -1.084 -0.794 RESID 4 (A): -1.008 -0.230 2.826 0.605 0.925 -0.456 RESID 5 (E): -0.282 -0.147 -0.241 0.273 0.035 -0.254 RESID 6 (D): 1.400 ----- 0.826 -0.326 -1.456 -0.145 RESID 7 (K): -0.862 -0.230 0.795 -0.127 0.215 0.558 RESID 8 (T): 2.013 0.016 ----- 1.698 -1.578 -0.086 RESID 9 (Y): 0.127 0.125 -0.228 -0.109 -0.583 0.043 RESID 10 (K): -0.223 -0.114 0.108 0.697 -0.158 -0.250 RESID 11 (Y): 0.088 -0.137 0.630 0.854 -0.324 0.195 RESID 12 (I): 3.496 -0.746 -1.329 2.536 1.260 -0.231 RESID 13 (C): -4.938 -0.185 1.110 1.408 0.299 -0.375 RESID 14 (R): -0.303 0.049 0.596 -0.332 0.496 0.346 RESID 15 (N): 1.901 0.025 ----- 0.631 -0.197 -0.077 RESID 16 (F): 0.845 -0.045 1.916 1.802 1.444 -0.369 RESID 17 (S): -0.108 -0.126 -0.208 1.917 -0.591 0.310 RESID 18 (N): -3.545 -0.142 -1.533 -0.801 -0.442 0.223 RESID 19 (F): -1.555 -0.252 -0.827 -0.708 1.336 0.183 RESID 20 (C): -3.812 -0.256 -1.616 1.804 -0.207 -0.732 RESID 21 (N): -3.239 -0.047 1.589 0.543 0.117 0.602 RESID 22 (V): 2.831 -0.711 0.322 3.822 -4.330 0.151 RESID 23 (D): 2.327 ----- ----- -0.731 -2.055 -0.012 RESID 24 (V): 3.135 -0.606 -0.435 2.653 0.264 0.828 RESID 25 (V): -2.051 -0.414 0.205 1.679 -0.067 0.319 RESID 26 (E): -3.147 -0.170 -0.715 -0.732 -0.795 -1.205 RESID 27 (I): -4.644 0.518 ----- -1.464 1.520 0.412 RESID 28 (L): 1.070 -0.444 -1.577 0.332 0.444 -0.137 RESID 29 (P): ----- -0.121 ----- ----- 0.336 ----- RESID 30 (Y): -2.914 -0.014 -0.796 -2.081 -0.485 -0.047 RESID 31 (L): -0.358 0.127 -1.465 -0.359 0.366 0.261 RESID 32 (P): ----- -0.208 ----- ----- -0.339 ----- RESID 33 (C): -7.262 -0.048 0.357 -2.145 1.284 -1.114 RESID 34 (L): 3.113 0.107 0.144 0.178 -1.235 0.293 RESID 35 (T): -2.518 -0.156 -0.371 -0.540 1.201 0.371 RESID 36 (A): -3.666 -0.137 0.710 0.434 -0.771 0.028 RESID 37 (R): 1.276 -0.037 1.613 0.060 0.122 -0.413 RESID 38 (D): 1.816 -0.276 0.556 0.119 -0.139 0.197 RESID 39 (Q): 0.962 -0.365 -0.005 2.804 -0.864 0.440 RESID 40 (D): -2.256 -0.157 0.261 -0.392 -3.009 0.084 RESID 41 (R): 1.449 -0.140 1.471 1.498 0.575 0.445 RESID 42 (L): 2.611 -0.247 0.172 0.899 0.455 0.629 RESID 43 (R): 0.059 -0.415 0.766 2.070 0.231 0.422 RESID 44 (A): -1.383 -0.176 1.860 0.419 -0.461 0.439 RESID 45 (T): -0.813 -0.187 ----- -0.983 0.357 -0.192 RESID 46 (C): 4.416 -0.246 1.442 0.576 -0.311 -0.272 RESID 47 (T): 0.857 -0.460 ----- 2.848 0.996 -0.017 RESID 48 (L): -0.730 -0.244 ----- 1.308 0.252 -0.336 RESID 49 (S): 0.526 -0.021 0.787 1.347 0.369 0.292 RESID 50 (G): -0.248 ----- 1.002 0.328 ----- 0.365 RESID 51 (N): 0.585 -0.163 -0.750 3.081 3.343 0.018 RESID 52 (R): -1.138 0.120 1.014 0.873 0.148 0.075 RESID 53 (D): -0.018 -0.200 0.152 -0.907 -2.476 1.043 RESID 54 (T): -2.857 -0.383 ----- 0.724 -1.851 0.003 RESID 55 (L): 3.864 -0.494 -0.460 -1.071 0.337 0.044 RESID 56 (W): -2.346 -0.425 1.978 0.340 -0.581 -0.476 RESID 57 (H): -3.628 0.033 0.014 0.541 -2.703 -0.237 RESID 58 (L): 1.119 0.014 0.218 1.088 -0.665 0.638 RESID 59 (F): 1.936 0.137 -0.978 -1.537 -0.944 -0.399 RESID 60 (N): -2.167 -0.318 -0.236 0.752 0.532 -0.062 RESID 61 (T): 0.507 -0.393 ----- 1.089 0.005 0.170 RESID 62 (L): -1.708 -0.279 -1.559 -0.068 1.427 0.027 RESID 63 (Q): -6.162 -1.184 -2.092 -1.190 -1.927 -0.688 RESID 64 (R): -2.445 -0.014 -0.659 -1.636 -0.100 -0.677 RESID 65 (R): 0.983 0.123 -0.329 -1.502 -0.851 0.077 RESID 66 (P): ----- 0.048 ----- ----- 0.096 ----- RESID 67 (G): -0.346 ----- 1.252 1.460 ----- 0.893 RESID 68 (W): -3.122 -0.101 0.980 -0.177 0.808 -0.226 RESID 69 (V): 0.482 -0.452 0.118 1.590 -0.123 -0.435 RESID 70 (E): -3.511 -0.024 1.388 -0.460 -1.392 -0.614 RESID 71 (Y): -1.700 0.133 0.098 0.438 -0.064 -0.225 RESID 72 (F): 0.218 0.248 ----- -0.558 0.871 0.641 RESID 73 (I): -0.281 -0.243 -0.049 1.657 1.492 -0.040 RESID 74 (A): -1.390 -0.034 1.816 0.612 0.203 -0.410 RESID 75 (A): 1.467 0.261 -0.217 0.526 1.270 1.007 RESID 76 (L): -2.145 -0.269 1.073 0.907 1.328 0.527 RESID 77 (R): -1.306 -0.530 2.405 2.007 -0.877 0.238 RESID 78 (G): 4.497 ----- -0.893 0.440 ----- 0.600 RESID 79 (C): -3.500 0.013 -2.201 0.034 -0.786 -0.455 RESID 80 (E): -5.468 -0.629 0.697 1.293 -5.810 -0.270 RESID 81 (L): 1.544 -0.133 ----- -1.097 -2.479 -0.310 RESID 82 (V): -3.645 -0.479 ----- 0.376 -0.047 -0.968 RESID 83 (D): -0.731 0.007 0.673 -0.398 -2.546 -0.402 RESID 84 (L): -0.653 -0.303 -0.125 0.428 0.957 0.165 RESID 85 (A): -0.532 -0.190 0.189 0.607 0.919 0.301 RESID 86 (D): -3.144 -0.058 -0.042 -1.676 -3.825 0.144 RESID 87 (E): 2.509 -0.030 -0.901 -0.081 -1.627 0.256 RESID 88 (V): -0.191 -0.572 -0.881 1.414 0.548 0.140 RESID 89 (A): -1.494 -0.133 0.286 0.748 0.204 0.128 RESID 90 (S): -0.713 -0.112 0.901 0.445 -0.312 0.118 RESID 91 (V): 1.118 -0.246 0.812 -0.494 0.551 0.234 RESID 92 (Y): 2.703 -0.334 ----- 1.593 0.779 0.132 RESID 93 (Q): -1.780 -0.472 ----- 1.016 -0.396 0.543 RESID 94 (S): 1.001 -0.173 ----- 0.685 -1.692 0.050 RESID 95 (Y): -1.877 0.258 1.128 0.812 1.874 -0.992 RESID 96 (Q): 0.201 0.364 0.060 -1.480 1.257 -1.092 RESID 97 (P): ----- -0.182 ----- -0.352 -0.089 ----- RESID 98 (R): 2.739 -0.280 -0.082 1.338 -0.248 0.969 RESID 99 (T): 1.144 0.031 -0.230 -2.200 1.095 -0.138 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 95 Average Difference: 0.555 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 101 Average Difference: 0.159 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 79 Average Difference: -0.208 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 96 Average Difference: -0.411 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 97 Average Difference: 0.202 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 95 Average Difference: -0.012 +/- 0.468 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 113.862 1.831 RESID 0 (S): HA 4.531 4.531 4.465 0.066 RESID 0 (S): C 174.557 174.557 174.576 -0.019 RESID 0 (S): CA 58.478 58.478 59.587 -1.109 RESID 0 (S): CB 64.380 64.380 63.508 0.871 RESID 0 (S): H 8.631 8.631 8.632 -0.001 RESID 1 (M): N 123.111 123.111 118.177 4.934 RESID 1 (M): HA 4.728 4.728 4.887 -0.159 RESID 1 (M): C 174.846 174.846 173.702 1.144 RESID 1 (M): CA 55.655 55.655 52.646 3.009 RESID 1 (M): CB 32.035 32.035 34.144 -2.109 RESID 1 (M): H 8.641 8.641 7.458 1.183 RESID 2 (P): HA 4.477 4.477 4.459 0.018 RESID 2 (P): CB 32.000 32.000 30.572 1.428 RESID 3 (F): N 121.126 121.126 124.138 -3.012 RESID 3 (F): HA 4.366 4.366 4.613 -0.247 RESID 3 (F): CA 60.862 60.862 59.271 1.591 RESID 3 (F): CB 39.368 39.368 41.181 -1.813 RESID 3 (F): H 8.177 8.177 8.053 0.124 RESID 4 (A): N 121.170 121.170 122.593 -1.423 RESID 4 (A): HA 3.835 3.835 4.042 -0.207 RESID 4 (A): C 181.522 181.522 179.556 1.966 RESID 4 (A): CA 55.454 55.454 55.868 -0.414 RESID 4 (A): CB 19.436 19.436 18.160 1.276 RESID 4 (A): H 8.444 8.444 8.798 -0.354 RESID 5 (E): N 118.932 118.932 117.656 1.276 RESID 5 (E): HA 3.855 3.855 3.811 0.044 RESID 5 (E): C 177.971 177.971 177.810 0.161 RESID 5 (E): CA 60.631 60.631 59.586 1.045 RESID 5 (E): CB 28.761 28.761 28.818 -0.057 RESID 5 (E): H 8.454 8.454 8.630 -0.176 RESID 6 (D): N 120.471 120.471 119.598 0.873 RESID 6 (D): C 178.885 178.885 178.187 0.698 RESID 6 (D): CA 57.072 57.072 57.128 -0.056 RESID 6 (D): CB 39.132 39.132 40.592 -1.460 RESID 6 (D): H 8.316 8.316 8.403 -0.087 RESID 7 (K): N 118.335 118.335 117.666 0.669 RESID 7 (K): HA 3.690 3.690 4.104 -0.414 RESID 7 (K): C 180.080 180.080 178.950 1.130 RESID 7 (K): CA 58.720 58.720 58.209 0.511 RESID 7 (K): CB 31.794 31.794 32.275 -0.481 RESID 7 (K): H 8.249 8.249 7.528 0.721 RESID 8 (T): N 119.222 119.222 118.008 1.214 RESID 8 (T): HA 3.975 3.975 3.982 -0.007 RESID 8 (T): CA 68.453 68.453 66.899 1.554 RESID 8 (T): CB 67.387 67.387 68.609 -1.222 RESID 8 (T): H 7.897 7.897 7.913 -0.016 RESID 9 (Y): N 123.054 123.054 122.355 0.699 RESID 9 (Y): HA 4.253 4.253 4.280 -0.027 RESID 9 (Y): C 177.441 177.441 177.618 -0.177 RESID 9 (Y): CA 61.898 61.898 62.676 -0.778 RESID 9 (Y): CB 37.849 37.849 38.570 -0.721 RESID 9 (Y): H 8.605 8.605 8.765 -0.160 RESID 10 (K): N 118.366 118.366 118.121 0.245 RESID 10 (K): HA 3.594 3.594 3.919 -0.325 RESID 10 (K): C 178.885 178.885 178.882 0.003 RESID 10 (K): CA 60.044 60.044 59.448 0.596 RESID 10 (K): CB 32.045 32.045 32.226 -0.181 RESID 10 (K): H 8.066 8.066 7.689 0.377 RESID 11 (Y): N 120.539 120.539 119.929 0.610 RESID 11 (Y): HA 3.990 3.990 4.217 -0.227 RESID 11 (Y): C 178.233 178.233 178.217 0.016 RESID 11 (Y): CA 62.528 62.528 61.587 0.941 RESID 11 (Y): CB 38.363 38.363 39.002 -0.639 RESID 11 (Y): H 7.875 7.875 7.775 0.100 RESID 12 (I): N 121.893 121.893 119.785 2.108 RESID 12 (I): HA 3.096 3.096 3.793 -0.697 RESID 12 (I): C 177.015 177.015 177.860 -0.845 RESID 12 (I): CA 65.763 65.763 63.365 2.398 RESID 12 (I): CB 37.552 37.552 36.321 1.231 RESID 12 (I): H 8.154 8.154 8.623 -0.469 RESID 13 (C): N 113.894 113.894 117.229 -3.335 RESID 13 (C): HA 3.887 3.887 3.824 0.063 RESID 13 (C): C 178.288 178.288 175.295 2.993 RESID 13 (C): CA 64.337 64.337 61.825 2.512 RESID 13 (C): CB 27.005 27.005 26.872 0.133 RESID 13 (C): H 7.551 7.551 7.617 -0.066 RESID 14 (R): N 119.228 119.228 117.249 1.979 RESID 14 (R): HA 4.070 4.070 4.136 -0.066 RESID 14 (R): C 177.127 177.127 176.904 0.223 RESID 14 (R): CA 58.494 58.494 58.079 0.415 RESID 14 (R): CB 30.422 30.422 30.391 0.031 RESID 14 (R): H 7.991 7.991 7.501 0.490 RESID 15 (N): N 117.367 117.367 116.026 1.341 RESID 15 (N): HA 4.969 4.969 4.850 0.119 RESID 15 (N): CA 52.763 52.763 52.649 0.114 RESID 15 (N): CB 38.585 38.585 38.358 0.227 RESID 15 (N): H 7.643 7.643 7.675 -0.032 RESID 16 (F): N 122.356 122.356 122.395 -0.039 RESID 16 (F): HA 4.216 4.216 3.977 0.239 RESID 16 (F): C 178.084 178.084 176.578 1.506 RESID 16 (F): CA 63.177 63.177 61.377 1.800 RESID 16 (F): CB 40.589 40.589 38.926 1.663 RESID 16 (F): H 6.992 6.992 7.482 -0.490 RESID 17 (S): N 112.937 112.937 113.538 -0.601 RESID 17 (S): HA 4.199 4.199 4.028 0.171 RESID 17 (S): C 176.726 176.726 175.207 1.519 RESID 17 (S): CA 62.052 62.052 60.438 1.614 RESID 17 (S): CB 62.552 62.552 62.928 -0.376 RESID 17 (S): H 8.840 8.840 8.520 0.320 RESID 18 (N): N 118.809 118.809 117.415 1.394 RESID 18 (N): HA 4.358 4.358 4.613 -0.255 RESID 18 (N): C 175.967 175.967 175.940 0.027 RESID 18 (N): CA 54.910 54.910 54.927 -0.017 RESID 18 (N): CB 37.828 37.828 38.666 -0.838 RESID 18 (N): H 8.130 8.130 8.241 -0.111 RESID 19 (F): N 115.750 115.750 118.074 -2.324 RESID 19 (F): HA 4.285 4.285 4.487 -0.202 RESID 19 (F): C 175.370 175.370 176.321 -0.951 RESID 19 (F): CA 58.862 58.862 58.982 -0.120 RESID 19 (F): CB 39.878 39.878 39.850 0.028 RESID 19 (F): H 8.062 8.062 7.614 0.448 RESID 20 (C): N 113.958 113.958 118.980 -5.022 RESID 20 (C): HA 3.943 3.943 4.122 -0.179 RESID 20 (C): C 173.823 173.823 174.590 -0.767 RESID 20 (C): CA 61.788 61.788 59.726 2.062 RESID 20 (C): CB 27.383 27.383 25.309 2.074 RESID 20 (C): H 6.850 6.850 7.684 -0.834 RESID 21 (N): N 116.691 116.691 118.333 -1.642 RESID 21 (N): HA 4.744 4.744 4.701 0.043 RESID 21 (N): C 175.299 175.299 174.604 0.695 RESID 21 (N): CA 53.290 53.290 53.010 0.281 RESID 21 (N): CB 38.313 38.313 40.466 -2.153 RESID 21 (N): H 8.251 8.251 7.729 0.522 RESID 22 (V): N 122.431 122.431 122.095 0.336 RESID 22 (V): HA 3.550 3.550 4.084 -0.534 RESID 22 (V): C 174.034 174.034 174.551 -0.517 RESID 22 (V): CA 63.937 63.937 62.006 1.931 RESID 22 (V): CB 31.523 31.523 32.733 -1.210 RESID 22 (V): H 7.573 7.573 7.529 0.044 RESID 23 (D): N 127.219 127.219 121.514 5.705 RESID 23 (D): CA 52.186 52.186 53.542 -1.356 RESID 23 (D): CB 38.793 38.793 42.566 -3.773 RESID 23 (D): H 8.687 8.687 8.604 0.083 RESID 24 (V): N 127.835 127.835 121.960 5.875 RESID 24 (V): HA 3.293 3.293 4.229 -0.936 RESID 24 (V): C 176.867 176.867 176.829 0.038 RESID 24 (V): CA 67.163 67.163 63.291 3.872 RESID 24 (V): CB 32.015 32.015 32.986 -0.971 RESID 24 (V): H 9.409 9.409 8.236 1.173 RESID 25 (V): N 114.324 114.324 116.297 -1.973 RESID 25 (V): HA 3.519 3.519 4.009 -0.490 RESID 25 (V): C 178.006 178.006 178.116 -0.110 RESID 25 (V): CA 66.688 66.688 65.054 1.634 RESID 25 (V): CB 31.532 31.532 31.717 -0.185 RESID 25 (V): H 8.038 8.038 7.516 0.522 RESID 26 (E): N 117.009 117.009 121.596 -4.587 RESID 26 (E): HA 4.091 4.091 4.187 -0.096 RESID 26 (E): C 177.303 177.303 178.429 -1.126 RESID 26 (E): CA 57.432 57.432 58.815 -1.383 RESID 26 (E): CB 28.965 28.965 29.471 -0.506 RESID 26 (E): H 7.220 7.220 8.821 -1.601 RESID 27 (I): N 114.080 114.080 118.067 -3.987 RESID 27 (I): HA 4.361 4.361 3.963 0.398 RESID 27 (I): CA 62.732 62.732 64.106 -1.374 RESID 27 (I): CB 39.591 39.591 38.032 1.559 RESID 27 (I): H 7.647 7.647 8.142 -0.495 RESID 28 (L): N 121.867 121.867 120.232 1.635 RESID 28 (L): HA 3.937 3.937 4.148 -0.211 RESID 28 (L): C 175.756 175.756 177.046 -1.290 RESID 28 (L): CA 59.967 59.967 60.076 -0.109 RESID 28 (L): CB 39.513 39.513 38.804 0.709 RESID 28 (L): H 7.434 7.434 7.322 0.112 RESID 29 (P): HA 4.210 4.210 4.260 -0.050 RESID 29 (P): CB 31.310 31.310 31.028 0.282 RESID 30 (Y): N 113.832 113.832 115.363 -1.531 RESID 30 (Y): HA 4.502 4.502 4.627 -0.125 RESID 30 (Y): C 174.386 174.386 174.937 -0.551 RESID 30 (Y): CA 57.694 57.694 57.993 -0.299 RESID 30 (Y): CB 39.099 39.099 39.169 -0.070 RESID 30 (Y): H 7.628 7.628 7.636 -0.008 RESID 31 (L): N 118.331 118.331 121.204 -2.873 RESID 31 (L): HA 4.877 4.877 4.971 -0.094 RESID 31 (L): C 173.849 173.849 174.473 -0.624 RESID 31 (L): CA 51.692 51.692 51.496 0.196 RESID 31 (L): CB 42.802 42.802 43.539 -0.737 RESID 31 (L): H 7.619 7.619 7.385 0.234 RESID 32 (P): HA 4.355 4.355 4.644 -0.289 RESID 32 (P): CB 31.410 31.410 32.419 -1.009 RESID 33 (C): N 110.978 110.978 112.352 -1.374 RESID 33 (C): HA 4.341 4.341 3.861 0.480 RESID 33 (C): C 174.139 174.139 173.903 0.236 RESID 33 (C): CA 56.212 56.212 59.755 -3.543 RESID 33 (C): CB 28.922 28.922 27.143 1.779 RESID 33 (C): H 6.414 6.414 8.197 -1.783 RESID 34 (L): N 123.111 123.111 122.037 1.074 RESID 34 (L): HA 4.606 4.606 4.203 0.403 RESID 34 (L): C 176.646 176.646 176.864 -0.218 RESID 34 (L): CA 53.891 53.891 55.857 -1.966 RESID 34 (L): CB 42.691 42.691 42.181 0.510 RESID 34 (L): H 7.550 7.550 7.668 -0.118 RESID 35 (T): N 113.831 113.831 119.380 -5.549 RESID 35 (T): HA 4.205 4.205 4.264 -0.059 RESID 35 (T): C 175.324 175.324 175.670 -0.346 RESID 35 (T): CA 61.200 61.200 61.957 -0.757 RESID 35 (T): CB 71.318 71.318 69.969 1.349 RESID 35 (T): H 8.586 8.586 8.277 0.309 RESID 36 (A): N 124.128 124.128 125.910 -1.782 RESID 36 (A): HA 3.924 3.924 4.021 -0.097 RESID 36 (A): C 180.397 180.397 179.980 0.417 RESID 36 (A): CA 55.920 55.920 55.439 0.481 RESID 36 (A): CB 17.803 17.803 18.476 -0.673 RESID 36 (A): H 8.836 8.836 8.729 0.107 RESID 37 (R): N 116.793 116.793 118.585 -1.792 RESID 37 (R): HA 3.986 3.986 4.170 -0.184 RESID 37 (R): C 179.272 179.272 178.185 1.087 RESID 37 (R): CA 59.232 59.232 59.015 0.217 RESID 37 (R): CB 29.905 29.905 28.818 1.087 RESID 37 (R): H 8.060 8.060 8.721 -0.661 RESID 38 (D): N 120.030 120.030 119.577 0.453 RESID 38 (D): HA 4.248 4.248 4.354 -0.106 RESID 38 (D): C 178.885 178.885 178.563 0.322 RESID 38 (D): CA 57.187 57.187 58.233 -1.046 RESID 38 (D): CB 40.933 40.933 40.291 0.642 RESID 38 (D): H 7.782 7.782 8.439 -0.657 RESID 39 (Q): N 118.223 118.223 117.992 0.231 RESID 39 (Q): HA 3.665 3.665 3.997 -0.332 RESID 39 (Q): C 178.041 178.041 178.119 -0.078 RESID 39 (Q): CA 60.601 60.601 58.805 1.796 RESID 39 (Q): CB 27.797 27.797 28.707 -0.910 RESID 39 (Q): H 8.476 8.476 8.188 0.288 RESID 40 (D): N 117.908 117.908 120.522 -2.614 RESID 40 (D): HA 4.253 4.253 4.332 -0.079 RESID 40 (D): C 178.639 178.639 178.423 0.216 RESID 40 (D): CA 56.400 56.400 57.436 -1.036 RESID 40 (D): CB 38.028 38.028 40.816 -2.788 RESID 40 (D): H 8.386 8.386 8.053 0.333 RESID 41 (R): N 120.990 120.990 119.029 1.961 RESID 41 (R): HA 4.042 4.042 3.907 0.135 RESID 41 (R): C 179.795 179.795 178.514 1.281 RESID 41 (R): CA 59.445 59.445 58.494 0.951 RESID 41 (R): CB 30.258 30.258 29.416 0.842 RESID 41 (R): H 8.130 8.130 8.388 -0.258 RESID 42 (L): N 121.219 121.219 119.671 1.548 RESID 42 (L): HA 3.935 3.935 3.974 -0.039 RESID 42 (L): C 178.850 178.850 178.789 0.061 RESID 42 (L): CA 58.267 58.267 57.990 0.276 RESID 42 (L): CB 42.033 42.033 41.286 0.747 RESID 42 (L): H 8.179 8.179 7.378 0.801 RESID 43 (R): N 119.310 119.310 119.820 -0.510 RESID 43 (R): HA 3.724 3.724 3.800 -0.076 RESID 43 (R): C 179.099 179.099 178.508 0.591 RESID 43 (R): CA 60.814 60.814 59.852 0.962 RESID 43 (R): CB 30.179 30.179 30.170 0.009 RESID 43 (R): H 8.296 8.296 8.053 0.243 RESID 44 (A): N 121.305 121.305 120.047 1.258 RESID 44 (A): HA 4.103 4.103 4.134 -0.031 RESID 44 (A): C 180.924 180.924 179.281 1.643 RESID 44 (A): CA 55.225 55.225 55.040 0.185 RESID 44 (A): CB 18.096 18.096 18.312 -0.216 RESID 44 (A): H 7.774 7.774 8.500 -0.726 RESID 45 (T): N 115.017 115.017 114.270 0.747 RESID 45 (T): HA 3.879 3.879 4.086 -0.207 RESID 45 (T): CA 66.327 66.327 67.188 -0.861 RESID 45 (T): CB 68.809 68.809 68.711 0.098 RESID 45 (T): H 8.167 8.167 7.718 0.449 RESID 46 (C): N 123.609 123.609 121.068 2.541 RESID 46 (C): HA 4.019 4.019 4.318 -0.299 RESID 46 (C): C 178.077 178.077 175.923 2.154 RESID 46 (C): CA 62.945 62.945 62.799 0.146 RESID 46 (C): CB 26.139 26.139 27.814 -1.675 RESID 46 (C): H 8.084 8.084 8.461 -0.377 RESID 47 (T): N 115.520 115.520 113.106 2.414 RESID 47 (T): HA 3.915 3.915 4.236 -0.321 RESID 47 (T): CA 66.063 66.063 64.227 1.836 RESID 47 (T): CB 69.245 69.245 68.671 0.574 RESID 47 (T): H 7.735 7.735 7.572 0.163 RESID 48 (L): N 120.099 120.099 120.088 0.011 RESID 48 (L): HA 4.226 4.226 4.468 -0.242 RESID 48 (L): CA 57.563 57.563 56.290 1.273 RESID 48 (L): CB 43.625 43.625 43.567 0.058 RESID 48 (L): H 7.464 7.464 7.508 -0.044 RESID 49 (S): N 111.979 111.979 112.781 -0.802 RESID 49 (S): HA 4.661 4.661 4.571 0.090 RESID 49 (S): C 175.581 175.581 174.294 1.287 RESID 49 (S): CA 59.590 59.590 58.909 0.681 RESID 49 (S): CB 65.335 65.335 64.277 1.058 RESID 49 (S): H 8.781 8.781 8.389 0.392 RESID 50 (G): N 110.194 110.194 109.336 0.858 RESID 50 (G): C 175.123 175.123 173.702 1.421 RESID 50 (G): CA 44.902 44.902 44.562 0.341 RESID 50 (G): H 7.955 7.955 7.517 0.438 RESID 51 (N): N 121.050 121.050 119.960 1.090 RESID 51 (N): HA 4.250 4.250 4.477 -0.227 RESID 51 (N): C 176.403 176.403 177.026 -0.623 RESID 51 (N): CA 59.303 59.303 55.388 3.916 RESID 51 (N): CB 41.599 41.599 38.406 3.193 RESID 51 (N): H 8.898 8.898 8.783 0.115 RESID 52 (R): N 119.825 119.825 119.275 0.550 RESID 52 (R): HA 4.038 4.038 4.120 -0.082 RESID 52 (R): C 178.850 178.850 177.226 1.624 RESID 52 (R): CA 61.064 61.064 59.651 1.413 RESID 52 (R): CB 30.023 30.023 29.984 0.039 RESID 52 (R): H 8.696 8.696 8.453 0.243 RESID 53 (D): N 116.032 116.032 117.899 -1.867 RESID 53 (D): HA 4.546 4.546 4.755 -0.209 RESID 53 (D): C 178.996 178.996 178.364 0.632 RESID 53 (D): CA 56.079 56.079 57.356 -1.278 RESID 53 (D): CB 38.371 38.371 40.745 -2.374 RESID 53 (D): H 9.036 9.036 8.683 0.353 RESID 54 (T): N 115.848 115.848 117.170 -1.322 RESID 54 (T): HA 3.746 3.746 4.178 -0.432 RESID 54 (T): CA 67.885 67.885 66.254 1.631 RESID 54 (T): CB 66.953 66.953 68.912 -1.959 RESID 54 (T): H 7.782 7.782 7.602 0.180 RESID 55 (L): N 125.987 125.987 121.690 4.297 RESID 55 (L): HA 3.554 3.554 4.081 -0.527 RESID 55 (L): C 177.901 177.901 178.746 -0.845 RESID 55 (L): CA 58.453 58.453 58.212 0.241 RESID 55 (L): CB 41.863 41.863 41.545 0.318 RESID 55 (L): H 8.740 8.740 7.991 0.749 RESID 56 (W): N 116.672 116.672 117.776 -1.104 RESID 56 (W): HA 4.080 4.080 4.451 -0.371 RESID 56 (W): C 179.588 179.588 178.777 0.811 RESID 56 (W): CA 61.481 61.481 61.645 -0.164 RESID 56 (W): CB 29.192 29.192 29.241 -0.049 RESID 56 (W): H 7.642 7.642 7.896 -0.254 RESID 57 (H): N 115.754 115.754 118.951 -3.197 RESID 57 (H): HA 4.276 4.276 4.410 -0.134 RESID 57 (H): C 177.514 177.514 177.368 0.146 RESID 57 (H): CA 58.952 58.952 59.111 -0.159 RESID 57 (H): CB 28.002 28.002 30.601 -2.599 RESID 57 (H): H 7.407 7.407 7.663 -0.256 RESID 58 (L): N 123.934 123.934 122.929 1.005 RESID 58 (L): HA 3.787 3.787 4.017 -0.230 RESID 58 (L): C 178.115 178.115 177.864 0.251 RESID 58 (L): CA 58.909 58.909 58.062 0.847 RESID 58 (L): CB 40.815 40.815 41.640 -0.825 RESID 58 (L): H 8.996 8.996 8.719 0.277 RESID 59 (F): N 117.721 117.721 115.628 2.093 RESID 59 (F): HA 3.935 3.935 3.890 0.045 RESID 59 (F): C 176.987 176.987 178.055 -1.068 RESID 59 (F): CA 60.113 60.113 61.830 -1.717 RESID 59 (F): CB 36.960 36.960 37.981 -1.021 RESID 59 (F): H 8.201 8.201 8.308 -0.107 RESID 60 (N): N 115.695 115.695 118.040 -2.345 RESID 60 (N): HA 3.919 3.919 4.490 -0.571 RESID 60 (N): C 176.670 176.670 177.080 -0.410 RESID 60 (N): CA 56.756 56.756 56.178 0.578 RESID 60 (N): CB 39.318 39.318 38.861 0.457 RESID 60 (N): H 7.666 7.666 7.708 -0.042 RESID 61 (T): N 115.110 115.110 115.493 -0.383 RESID 61 (T): HA 3.733 3.733 4.048 -0.315 RESID 61 (T): CA 66.319 66.319 65.509 0.810 RESID 61 (T): CB 69.174 69.174 68.700 0.474 RESID 61 (T): H 7.782 7.782 8.283 -0.501 RESID 62 (L): N 121.559 121.559 121.745 -0.186 RESID 62 (L): HA 3.489 3.489 3.813 -0.324 RESID 62 (L): C 176.600 176.600 178.761 -2.161 RESID 62 (L): CA 57.965 57.965 58.251 -0.286 RESID 62 (L): CB 42.335 42.335 40.575 1.760 RESID 62 (L): H 8.362 8.362 8.254 0.108 RESID 63 (Q): N 109.150 109.150 116.590 -7.440 RESID 63 (Q): HA 2.077 2.077 3.778 -1.701 RESID 63 (Q): C 175.194 175.194 177.336 -2.142 RESID 63 (Q): CA 56.266 56.266 58.002 -1.736 RESID 63 (Q): CB 25.694 25.694 27.937 -2.243 RESID 63 (Q): H 6.458 6.458 7.311 -0.853 RESID 64 (R): N 116.029 116.029 117.709 -1.680 RESID 64 (R): HA 4.098 4.098 4.153 -0.055 RESID 64 (R): C 176.459 176.459 176.795 -0.336 RESID 64 (R): CA 56.143 56.143 57.245 -1.103 RESID 64 (R): CB 30.584 30.584 30.662 -0.078 RESID 64 (R): H 6.596 6.596 7.219 -0.623 RESID 65 (R): N 120.422 120.422 119.491 0.931 RESID 65 (R): HA 4.834 4.834 4.805 0.029 RESID 65 (R): C 173.436 173.436 174.035 -0.599 RESID 65 (R): CA 51.545 51.545 52.171 -0.626 RESID 65 (R): CB 28.996 28.996 29.717 -0.721 RESID 65 (R): H 7.932 7.932 7.660 0.272 RESID 66 (P): HA 4.574 4.574 4.435 0.139 RESID 66 (P): CB 32.059 32.059 31.575 0.484 RESID 67 (G): N 111.953 111.953 113.344 -1.391 RESID 67 (G): C 177.057 177.057 174.908 2.149 RESID 67 (G): CA 46.307 46.307 44.821 1.486 RESID 67 (G): H 9.198 9.198 8.195 1.003 RESID 68 (W): N 117.467 117.467 121.019 -3.552 RESID 68 (W): HA 4.342 4.342 5.245 -0.903 RESID 68 (W): C 177.690 177.690 175.997 1.693 RESID 68 (W): CA 60.116 60.116 58.050 2.066 RESID 68 (W): CB 29.190 29.190 30.393 -1.204 RESID 68 (W): H 7.647 7.647 9.271 -1.624 RESID 69 (V): N 121.482 121.482 121.766 -0.284 RESID 69 (V): HA 2.637 2.637 3.255 -0.618 RESID 69 (V): C 177.993 177.993 177.678 0.315 RESID 69 (V): CA 67.466 67.466 66.714 0.752 RESID 69 (V): CB 30.026 30.026 30.148 -0.122 RESID 69 (V): H 6.666 6.666 8.114 -1.448 RESID 70 (E): N 116.350 116.350 119.494 -3.144 RESID 70 (E): HA 3.825 3.825 3.628 0.197 RESID 70 (E): C 180.362 180.362 178.868 1.494 RESID 70 (E): CA 59.221 59.221 59.226 -0.005 RESID 70 (E): CB 27.305 27.305 28.434 -1.129 RESID 70 (E): H 7.410 7.410 8.492 -1.082 RESID 71 (Y): N 116.750 116.750 118.563 -1.813 RESID 71 (Y): HA 4.450 4.450 4.358 0.092 RESID 71 (Y): C 178.411 178.411 178.074 0.337 RESID 71 (Y): CA 61.602 61.602 60.560 1.042 RESID 71 (Y): CB 38.355 38.355 38.395 -0.040 RESID 71 (Y): H 7.159 7.159 7.328 -0.169 RESID 72 (F): N 121.610 121.610 121.479 0.131 RESID 72 (F): HA 4.502 4.502 4.250 0.252 RESID 72 (F): CA 60.820 60.820 61.259 -0.439 RESID 72 (F): CB 40.049 40.049 39.133 0.916 RESID 72 (F): H 9.007 9.007 8.650 0.357 RESID 73 (I): N 119.200 119.200 118.804 0.396 RESID 73 (I): HA 3.180 3.180 3.480 -0.300 RESID 73 (I): C 177.620 177.620 177.619 0.001 RESID 73 (I): CA 67.197 67.197 65.587 1.610 RESID 73 (I): CB 39.023 39.023 37.447 1.576 RESID 73 (I): H 8.644 8.644 8.233 0.411 RESID 74 (A): N 119.624 119.624 120.971 -1.347 RESID 74 (A): HA 3.954 3.954 4.072 -0.118 RESID 74 (A): C 181.030 181.030 179.419 1.611 RESID 74 (A): CA 55.411 55.411 54.680 0.731 RESID 74 (A): CB 18.136 18.136 18.002 0.134 RESID 74 (A): H 7.476 7.476 7.552 -0.076 RESID 75 (A): N 123.625 123.625 122.826 0.799 RESID 75 (A): HA 3.838 3.838 4.338 -0.500 RESID 75 (A): C 179.272 179.272 179.750 -0.478 RESID 75 (A): CA 55.102 55.102 54.569 0.533 RESID 75 (A): CB 19.593 19.593 18.603 0.990 RESID 75 (A): H 8.524 8.524 7.813 0.711 RESID 76 (L): N 118.114 118.114 120.123 -2.009 RESID 76 (L): HA 3.672 3.672 4.054 -0.382 RESID 76 (L): C 180.001 180.001 178.880 1.121 RESID 76 (L): CA 58.256 58.256 57.296 0.960 RESID 76 (L): CB 41.619 41.619 40.476 1.143 RESID 76 (L): H 8.153 8.153 7.979 0.174 RESID 77 (R): N 117.830 117.830 118.951 -1.121 RESID 77 (R): HA 3.447 3.447 4.048 -0.601 RESID 77 (R): C 180.889 180.889 179.096 1.793 RESID 77 (R): CA 61.066 61.066 59.042 2.023 RESID 77 (R): CB 29.197 29.197 29.965 -0.768 RESID 77 (R): H 7.945 7.945 8.133 -0.188 RESID 78 (G): N 110.202 110.202 108.616 1.586 RESID 78 (G): C 174.807 174.807 175.030 -0.223 RESID 78 (G): CA 46.560 46.560 46.149 0.411 RESID 78 (G): H 8.269 8.269 7.893 0.376 RESID 79 (C): N 115.567 115.567 117.116 -1.549 RESID 79 (C): HA 4.389 4.389 4.194 0.195 RESID 79 (C): C 173.025 173.025 174.710 -1.685 RESID 79 (C): CA 59.957 59.957 58.470 1.487 RESID 79 (C): CB 27.805 27.805 28.746 -0.941 RESID 79 (C): H 7.132 7.132 7.606 -0.474 RESID 80 (E): N 111.759 111.759 117.192 -5.433 RESID 80 (E): HA 3.733 3.733 4.022 -0.289 RESID 80 (E): C 175.827 175.827 175.435 0.392 RESID 80 (E): CA 57.467 57.467 57.318 0.149 RESID 80 (E): CB 24.717 24.717 27.316 -2.599 RESID 80 (E): H 7.772 7.772 7.704 0.068 RESID 81 (L): N 124.692 124.692 120.816 3.876 RESID 81 (L): HA 4.691 4.691 4.471 0.220 RESID 81 (L): CA 52.955 52.955 53.777 -0.822 RESID 81 (L): CB 39.391 39.391 40.754 -1.363 RESID 81 (L): H 8.167 8.167 8.348 -0.181 RESID 82 (V): N 118.320 118.320 122.806 -4.486 RESID 82 (V): HA 3.177 3.177 3.540 -0.363 RESID 82 (V): CA 66.710 66.710 66.641 0.069 RESID 82 (V): CB 31.948 31.948 31.863 0.085 RESID 82 (V): H 7.141 7.141 7.500 -0.359 RESID 83 (D): N 118.733 118.733 120.115 -1.382 RESID 83 (D): HA 4.332 4.332 4.298 0.034 RESID 83 (D): C 178.674 178.674 178.399 0.275 RESID 83 (D): CA 56.443 56.443 57.746 -1.303 RESID 83 (D): CB 36.829 36.829 40.214 -3.385 RESID 83 (D): H 8.385 8.385 8.569 -0.184 RESID 84 (L): N 121.026 121.026 119.751 1.275 RESID 84 (L): HA 3.979 3.979 3.741 0.238 RESID 84 (L): C 178.796 178.796 178.858 -0.062 RESID 84 (L): CA 57.522 57.522 57.269 0.253 RESID 84 (L): CB 42.495 42.495 41.203 1.292 RESID 84 (L): H 7.770 7.770 7.553 0.217 RESID 85 (A): N 121.525 121.525 122.748 -1.223 RESID 85 (A): HA 3.661 3.661 3.874 -0.213 RESID 85 (A): C 179.322 179.322 179.056 0.266 RESID 85 (A): CA 55.841 55.841 55.156 0.685 RESID 85 (A): CB 18.927 18.927 18.093 0.834 RESID 85 (A): H 8.126 8.126 7.575 0.551 RESID 86 (D): N 115.349 115.349 118.632 -3.283 RESID 86 (D): HA 4.273 4.273 4.318 -0.045 RESID 86 (D): C 178.463 178.463 178.536 -0.073 RESID 86 (D): CA 55.711 55.711 57.489 -1.778 RESID 86 (D): CB 37.162 37.162 40.914 -3.752 RESID 86 (D): H 8.410 8.410 8.458 -0.048 RESID 87 (E): N 122.529 122.529 119.352 3.177 RESID 87 (E): HA 4.036 4.036 4.095 -0.059 RESID 87 (E): C 178.508 178.508 179.574 -1.066 RESID 87 (E): CA 59.354 59.354 59.392 -0.038 RESID 87 (E): CB 28.273 28.273 29.563 -1.290 RESID 87 (E): H 8.012 8.012 8.183 -0.171 RESID 88 (V): N 119.148 119.148 119.859 -0.711 RESID 88 (V): HA 3.330 3.330 3.912 -0.582 RESID 88 (V): C 177.240 177.240 178.008 -0.768 RESID 88 (V): CA 67.249 67.249 66.192 1.057 RESID 88 (V): CB 31.529 31.529 31.655 -0.126 RESID 88 (V): H 8.291 8.291 7.993 0.298 RESID 89 (A): N 120.709 120.709 122.532 -1.823 RESID 89 (A): HA 3.915 3.915 4.051 -0.136 RESID 89 (A): C 180.186 180.186 179.817 0.369 RESID 89 (A): CA 56.059 56.059 55.514 0.545 RESID 89 (A): CB 18.235 18.235 18.178 0.057 RESID 89 (A): H 8.548 8.548 8.516 0.032 RESID 90 (S): N 113.035 113.035 113.921 -0.886 RESID 90 (S): HA 4.047 4.047 4.157 -0.110 RESID 90 (S): C 177.564 177.564 176.429 1.135 RESID 90 (S): CA 61.771 61.771 62.103 -0.333 RESID 90 (S): CB 62.907 62.907 63.302 -0.395 RESID 90 (S): H 7.969 7.969 8.137 -0.168 RESID 91 (V): N 123.417 123.417 122.425 0.992 RESID 91 (V): HA 3.347 3.347 3.717 -0.370 RESID 91 (V): C 178.428 178.428 177.589 0.839 RESID 91 (V): CA 66.129 66.129 65.222 0.907 RESID 91 (V): CB 31.771 31.771 31.431 0.340 RESID 91 (V): H 7.713 7.713 7.485 0.228 RESID 92 (Y): N 121.458 121.458 120.279 1.179 RESID 92 (Y): HA 4.191 4.191 4.411 -0.220 RESID 92 (Y): CA 60.994 60.994 59.685 1.309 RESID 92 (Y): CB 38.985 38.985 38.302 0.683 RESID 92 (Y): H 8.395 8.395 8.849 -0.454 RESID 93 (Q): N 115.549 115.549 118.071 -2.522 RESID 93 (Q): HA 3.711 3.711 4.021 -0.310 RESID 93 (Q): CA 58.094 58.094 58.267 -0.173 RESID 93 (Q): CB 28.298 28.298 28.379 -0.081 RESID 93 (Q): H 8.167 8.167 7.652 0.515 RESID 94 (S): N 115.923 115.923 114.790 1.133 RESID 94 (S): HA 4.096 4.096 4.139 -0.043 RESID 94 (S): CA 60.971 60.971 60.158 0.813 RESID 94 (S): CB 62.635 62.635 63.571 -0.936 RESID 94 (S): H 7.642 7.642 7.442 0.200 RESID 95 (Y): N 119.565 119.565 120.746 -1.181 RESID 95 (Y): HA 4.759 4.759 4.545 0.214 RESID 95 (Y): C 175.334 175.334 174.189 1.145 RESID 95 (Y): CA 57.698 57.698 56.256 1.442 RESID 95 (Y): CB 39.319 39.319 37.157 2.162 RESID 95 (Y): H 7.069 7.069 7.528 -0.459 RESID 96 (Q): N 119.872 119.872 118.629 1.243 RESID 96 (Q): HA 4.365 4.365 3.908 0.457 RESID 96 (Q): C 173.612 173.612 174.348 -0.736 RESID 96 (Q): CA 54.336 54.336 55.775 -1.439 RESID 96 (Q): CB 28.494 28.494 27.241 1.253 RESID 96 (Q): H 7.409 7.409 8.372 -0.963 RESID 97 (P): HA 4.318 4.318 4.287 0.031 RESID 97 (P): CA 63.014 63.014 64.500 -1.486 RESID 97 (P): CB 32.098 32.098 32.017 0.081 RESID 98 (R): N 121.759 121.759 115.688 6.071 RESID 98 (R): HA 4.342 4.342 4.615 -0.273 RESID 98 (R): C 176.848 176.848 175.120 1.728 RESID 98 (R): CA 56.221 56.221 54.922 1.299 RESID 98 (R): CB 31.087 31.087 30.663 0.424 RESID 98 (R): H 8.423 8.423 8.081 0.342 RESID 99 (T): N 115.292 115.292 115.102 0.190 RESID 99 (T): HA 4.323 4.323 3.985 0.338 RESID 99 (T): C 174.350 174.350 174.308 0.042 RESID 99 (T): CA 61.906 61.906 63.552 -1.646 RESID 99 (T): CB 70.180 70.180 68.079 2.101 RESID 99 (T): H 8.179 8.179 7.442 0.737 N HA C CA CB H RESID 1 (M): 4.934 -0.159 1.144 3.009 -2.109 1.183 RESID 2 (P): ----- 0.018 ----- ----- 1.428 ----- RESID 3 (F): -3.012 -0.247 ----- 1.591 -1.813 0.124 RESID 4 (A): -1.423 -0.207 1.966 -0.414 1.276 -0.354 RESID 5 (E): 1.276 0.044 0.161 1.045 -0.057 -0.176 RESID 6 (D): 0.873 ----- 0.698 -0.056 -1.460 -0.087 RESID 7 (K): 0.669 -0.414 1.130 0.511 -0.481 0.721 RESID 8 (T): 1.214 -0.007 ----- 1.554 -1.222 -0.016 RESID 9 (Y): 0.699 -0.027 -0.177 -0.778 -0.721 -0.160 RESID 10 (K): 0.245 -0.325 0.003 0.596 -0.181 0.377 RESID 11 (Y): 0.610 -0.227 0.016 0.941 -0.639 0.100 RESID 12 (I): 2.108 -0.697 -0.845 2.398 1.231 -0.469 RESID 13 (C): -3.335 0.063 2.993 2.512 0.133 -0.066 RESID 14 (R): 1.979 -0.066 0.223 0.415 0.031 0.490 RESID 15 (N): 1.341 0.119 ----- 0.114 0.227 -0.032 RESID 16 (F): -0.039 0.239 1.506 1.800 1.663 -0.490 RESID 17 (S): -0.601 0.171 1.519 1.614 -0.376 0.320 RESID 18 (N): 1.394 -0.255 0.027 -0.017 -0.838 -0.111 RESID 19 (F): -2.324 -0.202 -0.951 -0.120 0.028 0.448 RESID 20 (C): -5.022 -0.179 -0.767 2.062 2.074 -0.834 RESID 21 (N): -1.642 0.043 0.695 0.281 -2.153 0.522 RESID 22 (V): 0.336 -0.534 -0.517 1.931 -1.210 0.044 RESID 23 (D): 5.705 ----- ----- -1.356 -3.773 0.083 RESID 24 (V): 5.875 -0.936 0.038 3.872 -0.971 1.173 RESID 25 (V): -1.973 -0.490 -0.110 1.634 -0.185 0.522 RESID 26 (E): -4.587 -0.096 -1.126 -1.383 -0.506 -1.601 RESID 27 (I): -3.987 0.398 ----- -1.374 1.559 -0.495 RESID 28 (L): 1.635 -0.211 -1.290 -0.109 0.709 0.112 RESID 29 (P): ----- -0.050 ----- ----- 0.282 ----- RESID 30 (Y): -1.531 -0.125 -0.551 -0.299 -0.070 -0.008 RESID 31 (L): -2.873 -0.094 -0.624 0.196 -0.737 0.234 RESID 32 (P): ----- -0.289 ----- ----- -1.009 ----- RESID 33 (C): -1.374 0.480 0.236 -3.543 1.779 -1.783 RESID 34 (L): 1.074 0.403 -0.218 -1.966 0.510 -0.118 RESID 35 (T): -5.549 -0.059 -0.346 -0.757 1.349 0.309 RESID 36 (A): -1.782 -0.097 0.417 0.481 -0.673 0.107 RESID 37 (R): -1.792 -0.184 1.087 0.217 1.087 -0.661 RESID 38 (D): 0.453 -0.106 0.322 -1.046 0.642 -0.657 RESID 39 (Q): 0.231 -0.332 -0.078 1.796 -0.910 0.288 RESID 40 (D): -2.614 -0.079 0.216 -1.036 -2.788 0.333 RESID 41 (R): 1.961 0.135 1.281 0.951 0.842 -0.258 RESID 42 (L): 1.548 -0.039 0.061 0.276 0.747 0.801 RESID 43 (R): -0.510 -0.076 0.591 0.962 0.009 0.243 RESID 44 (A): 1.258 -0.031 1.643 0.185 -0.216 -0.726 RESID 45 (T): 0.747 -0.207 ----- -0.861 0.098 0.449 RESID 46 (C): 2.541 -0.299 2.154 0.146 -1.675 -0.377 RESID 47 (T): 2.414 -0.321 ----- 1.836 0.574 0.163 RESID 48 (L): 0.011 -0.242 ----- 1.273 0.058 -0.044 RESID 49 (S): -0.802 0.090 1.287 0.681 1.058 0.392 RESID 50 (G): 0.858 ----- 1.421 0.341 ----- 0.438 RESID 51 (N): 1.090 -0.227 -0.623 3.916 3.193 0.115 RESID 52 (R): 0.550 -0.082 1.624 1.413 0.039 0.243 RESID 53 (D): -1.867 -0.209 0.632 -1.278 -2.374 0.353 RESID 54 (T): -1.322 -0.432 ----- 1.631 -1.959 0.180 RESID 55 (L): 4.297 -0.527 -0.845 0.241 0.318 0.749 RESID 56 (W): -1.104 -0.371 0.811 -0.164 -0.049 -0.254 RESID 57 (H): -3.197 -0.134 0.146 -0.159 -2.599 -0.256 RESID 58 (L): 1.005 -0.230 0.251 0.847 -0.825 0.277 RESID 59 (F): 2.093 0.045 -1.068 -1.717 -1.021 -0.107 RESID 60 (N): -2.345 -0.571 -0.410 0.578 0.457 -0.042 RESID 61 (T): -0.383 -0.315 ----- 0.810 0.474 -0.501 RESID 62 (L): -0.186 -0.324 -2.161 -0.286 1.760 0.108 RESID 63 (Q): -7.440 -1.701 -2.142 -1.736 -2.243 -0.853 RESID 64 (R): -1.680 -0.055 -0.336 -1.103 -0.078 -0.623 RESID 65 (R): 0.931 0.029 -0.599 -0.626 -0.721 0.272 RESID 66 (P): ----- 0.139 ----- ----- 0.484 ----- RESID 67 (G): -1.391 ----- 2.149 1.486 ----- 1.003 RESID 68 (W): -3.552 -0.903 1.693 2.066 -1.204 -1.624 RESID 69 (V): -0.284 -0.618 0.315 0.752 -0.122 -1.448 RESID 70 (E): -3.144 0.197 1.494 -0.005 -1.129 -1.082 RESID 71 (Y): -1.813 0.092 0.337 1.042 -0.040 -0.169 RESID 72 (F): 0.131 0.252 ----- -0.439 0.916 0.357 RESID 73 (I): 0.396 -0.300 0.001 1.610 1.576 0.411 RESID 74 (A): -1.347 -0.118 1.611 0.731 0.134 -0.076 RESID 75 (A): 0.799 -0.500 -0.478 0.533 0.990 0.711 RESID 76 (L): -2.009 -0.382 1.121 0.960 1.143 0.174 RESID 77 (R): -1.121 -0.601 1.793 2.023 -0.768 -0.188 RESID 78 (G): 1.586 ----- -0.223 0.411 ----- 0.376 RESID 79 (C): -1.549 0.195 -1.685 1.487 -0.941 -0.474 RESID 80 (E): -5.433 -0.289 0.392 0.149 -2.599 0.068 RESID 81 (L): 3.876 0.220 ----- -0.822 -1.363 -0.181 RESID 82 (V): -4.486 -0.363 ----- 0.069 0.085 -0.359 RESID 83 (D): -1.382 0.034 0.275 -1.303 -3.385 -0.184 RESID 84 (L): 1.275 0.238 -0.062 0.253 1.292 0.217 RESID 85 (A): -1.223 -0.213 0.266 0.685 0.834 0.551 RESID 86 (D): -3.283 -0.045 -0.073 -1.778 -3.752 -0.048 RESID 87 (E): 3.177 -0.059 -1.066 -0.038 -1.290 -0.171 RESID 88 (V): -0.711 -0.582 -0.768 1.057 -0.126 0.298 RESID 89 (A): -1.823 -0.136 0.369 0.545 0.057 0.032 RESID 90 (S): -0.886 -0.110 1.135 -0.333 -0.395 -0.168 RESID 91 (V): 0.992 -0.370 0.839 0.907 0.340 0.228 RESID 92 (Y): 1.179 -0.220 ----- 1.309 0.683 -0.454 RESID 93 (Q): -2.522 -0.310 ----- -0.173 -0.081 0.515 RESID 94 (S): 1.133 -0.043 ----- 0.813 -0.936 0.200 RESID 95 (Y): -1.181 0.214 1.145 1.442 2.162 -0.459 RESID 96 (Q): 1.243 0.457 -0.736 -1.439 1.253 -0.963 RESID 97 (P): ----- 0.031 ----- -1.486 0.081 ----- RESID 98 (R): 6.071 -0.273 1.728 1.299 0.424 0.342 RESID 99 (T): 0.190 0.338 0.042 -1.646 2.101 0.737 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 95 Average Difference: 0.291 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 101 Average Difference: 0.140 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 79 Average Difference: -0.280 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 96 Average Difference: -0.370 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 97 Average Difference: 0.162 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 95 Average Difference: 0.018 +/- 0.554 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 117.089 -1.396 RESID 0 (S): HA 4.531 4.531 4.186 0.345 RESID 0 (S): C 174.557 174.557 173.741 0.816 RESID 0 (S): CA 58.478 58.478 60.463 -1.985 RESID 0 (S): CB 64.380 64.380 63.282 1.098 RESID 0 (S): H 8.631 8.631 8.596 0.035 RESID 1 (M): N 123.111 123.111 120.931 2.180 RESID 1 (M): HA 4.728 4.728 4.842 -0.114 RESID 1 (M): C 174.846 174.846 173.705 1.141 RESID 1 (M): CA 55.655 55.655 53.628 2.027 RESID 1 (M): CB 32.035 32.035 34.928 -2.893 RESID 1 (M): H 8.641 8.641 7.806 0.835 RESID 2 (P): HA 4.477 4.477 5.014 -0.537 RESID 2 (P): CB 32.000 32.000 32.791 -0.791 RESID 3 (F): N 121.126 121.126 124.025 -2.899 RESID 3 (F): HA 4.366 4.366 4.563 -0.197 RESID 3 (F): CA 60.862 60.862 59.618 1.244 RESID 3 (F): CB 39.368 39.368 40.488 -1.120 RESID 3 (F): H 8.177 8.177 9.582 -1.405 RESID 4 (A): N 121.170 121.170 122.681 -1.511 RESID 4 (A): HA 3.835 3.835 4.137 -0.302 RESID 4 (A): C 181.522 181.522 179.347 2.175 RESID 4 (A): CA 55.454 55.454 55.143 0.311 RESID 4 (A): CB 19.436 19.436 18.571 0.865 RESID 4 (A): H 8.444 8.444 8.872 -0.428 RESID 5 (E): N 118.932 118.932 119.660 -0.728 RESID 5 (E): HA 3.855 3.855 3.866 -0.011 RESID 5 (E): C 177.971 177.971 178.019 -0.048 RESID 5 (E): CA 60.631 60.631 59.960 0.671 RESID 5 (E): CB 28.761 28.761 28.547 0.214 RESID 5 (E): H 8.454 8.454 8.602 -0.148 RESID 6 (D): N 120.471 120.471 118.738 1.733 RESID 6 (D): C 178.885 178.885 178.200 0.685 RESID 6 (D): CA 57.072 57.072 57.286 -0.214 RESID 6 (D): CB 39.132 39.132 40.676 -1.544 RESID 6 (D): H 8.316 8.316 8.612 -0.296 RESID 7 (K): N 118.335 118.335 118.875 -0.540 RESID 7 (K): HA 3.690 3.690 4.012 -0.322 RESID 7 (K): C 180.080 180.080 179.049 1.031 RESID 7 (K): CA 58.720 58.720 59.280 -0.560 RESID 7 (K): CB 31.794 31.794 32.241 -0.447 RESID 7 (K): H 8.249 8.249 7.326 0.923 RESID 8 (T): N 119.222 119.222 117.079 2.143 RESID 8 (T): HA 3.975 3.975 4.056 -0.081 RESID 8 (T): CA 68.453 68.453 67.358 1.095 RESID 8 (T): CB 67.387 67.387 68.535 -1.149 RESID 8 (T): H 7.897 7.897 8.281 -0.384 RESID 9 (Y): N 123.054 123.054 122.382 0.672 RESID 9 (Y): HA 4.253 4.253 4.103 0.150 RESID 9 (Y): C 177.441 177.441 176.988 0.453 RESID 9 (Y): CA 61.898 61.898 62.278 -0.380 RESID 9 (Y): CB 37.849 37.849 38.573 -0.724 RESID 9 (Y): H 8.605 8.605 8.541 0.064 RESID 10 (K): N 118.366 118.366 118.621 -0.255 RESID 10 (K): HA 3.594 3.594 3.847 -0.253 RESID 10 (K): C 178.885 178.885 179.007 -0.122 RESID 10 (K): CA 60.044 60.044 59.394 0.650 RESID 10 (K): CB 32.045 32.045 32.209 -0.164 RESID 10 (K): H 8.066 8.066 7.833 0.233 RESID 11 (Y): N 120.539 120.539 121.562 -1.023 RESID 11 (Y): HA 3.990 3.990 4.206 -0.216 RESID 11 (Y): C 178.233 178.233 176.500 1.733 RESID 11 (Y): CA 62.528 62.528 61.239 1.289 RESID 11 (Y): CB 38.363 38.363 38.741 -0.378 RESID 11 (Y): H 7.875 7.875 7.902 -0.027 RESID 12 (I): N 121.893 121.893 116.556 5.337 RESID 12 (I): HA 3.096 3.096 3.582 -0.486 RESID 12 (I): C 177.015 177.015 177.773 -0.758 RESID 12 (I): CA 65.763 65.763 61.941 3.822 RESID 12 (I): CB 37.552 37.552 37.230 0.322 RESID 12 (I): H 8.154 8.154 7.798 0.356 RESID 13 (C): N 113.894 113.894 119.374 -5.480 RESID 13 (C): HA 3.887 3.887 3.666 0.221 RESID 13 (C): C 178.288 178.288 176.988 1.300 RESID 13 (C): CA 64.337 64.337 62.197 2.140 RESID 13 (C): CB 27.005 27.005 26.265 0.740 RESID 13 (C): H 7.551 7.551 8.316 -0.765 RESID 14 (R): N 119.228 119.228 118.577 0.651 RESID 14 (R): HA 4.070 4.070 4.115 -0.045 RESID 14 (R): C 177.127 177.127 176.491 0.636 RESID 14 (R): CA 58.494 58.494 58.034 0.460 RESID 14 (R): CB 30.422 30.422 29.636 0.787 RESID 14 (R): H 7.991 7.991 7.516 0.475 RESID 15 (N): N 117.367 117.367 116.211 1.156 RESID 15 (N): HA 4.969 4.969 4.868 0.101 RESID 15 (N): CA 52.763 52.763 51.929 0.834 RESID 15 (N): CB 38.585 38.585 39.037 -0.452 RESID 15 (N): H 7.643 7.643 7.697 -0.054 RESID 16 (F): N 122.356 122.356 123.064 -0.708 RESID 16 (F): HA 4.216 4.216 3.795 0.421 RESID 16 (F): C 178.084 178.084 177.030 1.054 RESID 16 (F): CA 63.177 63.177 62.248 0.929 RESID 16 (F): CB 40.589 40.589 38.913 1.676 RESID 16 (F): H 6.992 6.992 7.422 -0.430 RESID 17 (S): N 112.937 112.937 114.052 -1.115 RESID 17 (S): HA 4.199 4.199 4.003 0.196 RESID 17 (S): C 176.726 176.726 175.600 1.126 RESID 17 (S): CA 62.052 62.052 60.587 1.465 RESID 17 (S): CB 62.552 62.552 62.804 -0.252 RESID 17 (S): H 8.840 8.840 8.289 0.551 RESID 18 (N): N 118.809 118.809 119.229 -0.420 RESID 18 (N): HA 4.358 4.358 4.524 -0.166 RESID 18 (N): C 175.967 175.967 176.784 -0.817 RESID 18 (N): CA 54.910 54.910 55.388 -0.478 RESID 18 (N): CB 37.828 37.828 38.682 -0.854 RESID 18 (N): H 8.130 8.130 8.395 -0.265 RESID 19 (F): N 115.750 115.750 117.860 -2.110 RESID 19 (F): HA 4.285 4.285 4.526 -0.241 RESID 19 (F): C 175.370 175.370 176.315 -0.945 RESID 19 (F): CA 58.862 58.862 58.673 0.189 RESID 19 (F): CB 39.878 39.878 39.295 0.583 RESID 19 (F): H 8.062 8.062 7.665 0.397 RESID 20 (C): N 113.958 113.958 118.238 -4.280 RESID 20 (C): HA 3.943 3.943 3.861 0.082 RESID 20 (C): C 173.823 173.823 174.600 -0.777 RESID 20 (C): CA 61.788 61.788 60.455 1.333 RESID 20 (C): CB 27.383 27.383 27.043 0.340 RESID 20 (C): H 6.850 6.850 7.467 -0.617 RESID 21 (N): N 116.691 116.691 119.659 -2.968 RESID 21 (N): HA 4.744 4.744 4.749 -0.005 RESID 21 (N): C 175.299 175.299 173.655 1.644 RESID 21 (N): CA 53.290 53.290 52.526 0.764 RESID 21 (N): CB 38.313 38.313 38.292 0.021 RESID 21 (N): H 8.251 8.251 7.907 0.344 RESID 22 (V): N 122.431 122.431 120.548 1.883 RESID 22 (V): HA 3.550 3.550 4.202 -0.652 RESID 22 (V): C 174.034 174.034 173.863 0.171 RESID 22 (V): CA 63.937 63.937 60.008 3.929 RESID 22 (V): CB 31.523 31.523 35.925 -4.402 RESID 22 (V): H 7.573 7.573 7.400 0.173 RESID 23 (D): N 127.219 127.219 126.745 0.474 RESID 23 (D): CA 52.186 52.186 53.688 -1.502 RESID 23 (D): CB 38.793 38.793 41.026 -2.233 RESID 23 (D): H 8.687 8.687 8.633 0.054 RESID 24 (V): N 127.835 127.835 125.050 2.785 RESID 24 (V): HA 3.293 3.293 3.857 -0.564 RESID 24 (V): C 176.867 176.867 177.263 -0.396 RESID 24 (V): CA 67.163 67.163 64.509 2.654 RESID 24 (V): CB 32.015 32.015 31.767 0.248 RESID 24 (V): H 9.409 9.409 8.387 1.022 RESID 25 (V): N 114.324 114.324 115.849 -1.525 RESID 25 (V): HA 3.519 3.519 3.940 -0.421 RESID 25 (V): C 178.006 178.006 177.751 0.255 RESID 25 (V): CA 66.688 66.688 65.049 1.639 RESID 25 (V): CB 31.532 31.532 31.327 0.205 RESID 25 (V): H 8.038 8.038 7.606 0.432 RESID 26 (E): N 117.009 117.009 119.075 -2.066 RESID 26 (E): HA 4.091 4.091 4.222 -0.131 RESID 26 (E): C 177.303 177.303 178.359 -1.056 RESID 26 (E): CA 57.432 57.432 58.364 -0.931 RESID 26 (E): CB 28.965 28.965 29.597 -0.632 RESID 26 (E): H 7.220 7.220 8.731 -1.511 RESID 27 (I): N 114.080 114.080 118.918 -4.838 RESID 27 (I): HA 4.361 4.361 3.800 0.561 RESID 27 (I): CA 62.732 62.732 64.149 -1.417 RESID 27 (I): CB 39.591 39.591 38.248 1.343 RESID 27 (I): H 7.647 7.647 7.222 0.425 RESID 28 (L): N 121.867 121.867 120.283 1.584 RESID 28 (L): HA 3.937 3.937 4.171 -0.234 RESID 28 (L): C 175.756 175.756 176.762 -1.006 RESID 28 (L): CA 59.967 59.967 60.095 -0.128 RESID 28 (L): CB 39.513 39.513 38.908 0.605 RESID 28 (L): H 7.434 7.434 7.347 0.087 RESID 29 (P): HA 4.210 4.210 4.345 -0.135 RESID 29 (P): CB 31.310 31.310 31.164 0.146 RESID 30 (Y): N 113.832 113.832 116.494 -2.662 RESID 30 (Y): HA 4.502 4.502 4.538 -0.036 RESID 30 (Y): C 174.386 174.386 175.206 -0.820 RESID 30 (Y): CA 57.694 57.694 60.043 -2.349 RESID 30 (Y): CB 39.099 39.099 39.721 -0.622 RESID 30 (Y): H 7.628 7.628 7.700 -0.072 RESID 31 (L): N 118.331 118.331 118.126 0.205 RESID 31 (L): HA 4.877 4.877 4.810 0.067 RESID 31 (L): C 173.849 173.849 175.244 -1.395 RESID 31 (L): CA 51.692 51.692 51.809 -0.117 RESID 31 (L): CB 42.802 42.802 42.366 0.436 RESID 31 (L): H 7.619 7.619 7.570 0.049 RESID 32 (P): HA 4.355 4.355 4.539 -0.184 RESID 32 (P): CB 31.410 31.410 31.745 -0.335 RESID 33 (C): N 110.978 110.978 115.750 -4.772 RESID 33 (C): HA 4.341 4.341 4.230 0.111 RESID 33 (C): C 174.139 174.139 175.036 -0.897 RESID 33 (C): CA 56.212 56.212 59.097 -2.885 RESID 33 (C): CB 28.922 28.922 26.767 2.155 RESID 33 (C): H 6.414 6.414 7.634 -1.220 RESID 34 (L): N 123.111 123.111 120.653 2.458 RESID 34 (L): HA 4.606 4.606 4.280 0.326 RESID 34 (L): C 176.646 176.646 176.516 0.130 RESID 34 (L): CA 53.891 53.891 55.038 -1.147 RESID 34 (L): CB 42.691 42.691 42.251 0.440 RESID 34 (L): H 7.550 7.550 7.312 0.238 RESID 35 (T): N 113.831 113.831 116.696 -2.865 RESID 35 (T): HA 4.205 4.205 4.251 -0.046 RESID 35 (T): C 175.324 175.324 176.009 -0.685 RESID 35 (T): CA 61.200 61.200 61.540 -0.340 RESID 35 (T): CB 71.318 71.318 69.994 1.324 RESID 35 (T): H 8.586 8.586 7.858 0.728 RESID 36 (A): N 124.128 124.128 126.205 -2.077 RESID 36 (A): HA 3.924 3.924 4.001 -0.077 RESID 36 (A): C 180.397 180.397 179.944 0.453 RESID 36 (A): CA 55.920 55.920 55.711 0.209 RESID 36 (A): CB 17.803 17.803 18.290 -0.487 RESID 36 (A): H 8.836 8.836 8.725 0.111 RESID 37 (R): N 116.793 116.793 118.388 -1.595 RESID 37 (R): HA 3.986 3.986 4.058 -0.072 RESID 37 (R): C 179.272 179.272 178.017 1.255 RESID 37 (R): CA 59.232 59.232 59.671 -0.439 RESID 37 (R): CB 29.905 29.905 29.553 0.352 RESID 37 (R): H 8.060 8.060 8.736 -0.676 RESID 38 (D): N 120.030 120.030 119.902 0.128 RESID 38 (D): HA 4.248 4.248 4.371 -0.123 RESID 38 (D): C 178.885 178.885 178.574 0.311 RESID 38 (D): CA 57.187 57.187 58.576 -1.389 RESID 38 (D): CB 40.933 40.933 40.328 0.605 RESID 38 (D): H 7.782 7.782 8.519 -0.737 RESID 39 (Q): N 118.223 118.223 118.089 0.134 RESID 39 (Q): HA 3.665 3.665 3.948 -0.283 RESID 39 (Q): C 178.041 178.041 178.098 -0.057 RESID 39 (Q): CA 60.601 60.601 59.017 1.584 RESID 39 (Q): CB 27.797 27.797 28.709 -0.912 RESID 39 (Q): H 8.476 8.476 8.330 0.146 RESID 40 (D): N 117.908 117.908 120.591 -2.683 RESID 40 (D): HA 4.253 4.253 4.343 -0.090 RESID 40 (D): C 178.639 178.639 178.392 0.247 RESID 40 (D): CA 56.400 56.400 57.340 -0.940 RESID 40 (D): CB 38.028 38.028 40.760 -2.732 RESID 40 (D): H 8.386 8.386 8.394 -0.008 RESID 41 (R): N 120.990 120.990 119.524 1.466 RESID 41 (R): HA 4.042 4.042 3.890 0.152 RESID 41 (R): C 179.795 179.795 178.586 1.209 RESID 41 (R): CA 59.445 59.445 59.727 -0.282 RESID 41 (R): CB 30.258 30.258 30.214 0.044 RESID 41 (R): H 8.130 8.130 8.220 -0.090 RESID 42 (L): N 121.219 121.219 119.600 1.619 RESID 42 (L): HA 3.935 3.935 3.838 0.097 RESID 42 (L): C 178.850 178.850 178.616 0.234 RESID 42 (L): CA 58.267 58.267 57.898 0.369 RESID 42 (L): CB 42.033 42.033 41.480 0.553 RESID 42 (L): H 8.179 8.179 7.579 0.600 RESID 43 (R): N 119.310 119.310 119.562 -0.252 RESID 43 (R): HA 3.724 3.724 3.818 -0.094 RESID 43 (R): C 179.099 179.099 178.382 0.717 RESID 43 (R): CA 60.814 60.814 59.748 1.066 RESID 43 (R): CB 30.179 30.179 30.207 -0.028 RESID 43 (R): H 8.296 8.296 8.589 -0.293 RESID 44 (A): N 121.305 121.305 121.046 0.259 RESID 44 (A): HA 4.103 4.103 3.982 0.121 RESID 44 (A): C 180.924 180.924 179.376 1.548 RESID 44 (A): CA 55.225 55.225 55.563 -0.338 RESID 44 (A): CB 18.096 18.096 18.326 -0.230 RESID 44 (A): H 7.774 7.774 8.494 -0.720 RESID 45 (T): N 115.017 115.017 115.320 -0.303 RESID 45 (T): HA 3.879 3.879 3.970 -0.091 RESID 45 (T): CA 66.327 66.327 66.711 -0.384 RESID 45 (T): CB 68.809 68.809 68.479 0.330 RESID 45 (T): H 8.167 8.167 7.714 0.453 RESID 46 (C): N 123.609 123.609 120.375 3.234 RESID 46 (C): HA 4.019 4.019 4.359 -0.340 RESID 46 (C): C 178.077 178.077 176.276 1.801 RESID 46 (C): CA 62.945 62.945 62.477 0.468 RESID 46 (C): CB 26.139 26.139 27.007 -0.868 RESID 46 (C): H 8.084 8.084 8.471 -0.387 RESID 47 (T): N 115.520 115.520 115.507 0.013 RESID 47 (T): HA 3.915 3.915 4.178 -0.264 RESID 47 (T): CA 66.063 66.063 65.651 0.412 RESID 47 (T): CB 69.245 69.245 69.117 0.128 RESID 47 (T): H 7.735 7.735 7.549 0.186 RESID 48 (L): N 120.099 120.099 121.543 -1.444 RESID 48 (L): HA 4.226 4.226 4.182 0.044 RESID 48 (L): CA 57.563 57.563 57.753 -0.190 RESID 48 (L): CB 43.625 43.625 42.434 1.191 RESID 48 (L): H 7.464 7.464 8.359 -0.895 RESID 49 (S): N 111.979 111.979 111.883 0.096 RESID 49 (S): HA 4.661 4.661 4.609 0.052 RESID 49 (S): C 175.581 175.581 174.978 0.603 RESID 49 (S): CA 59.590 59.590 59.298 0.292 RESID 49 (S): CB 65.335 65.335 65.377 -0.042 RESID 49 (S): H 8.781 8.781 8.392 0.389 RESID 50 (G): N 110.194 110.194 108.183 2.011 RESID 50 (G): C 175.123 175.123 172.945 2.178 RESID 50 (G): CA 44.902 44.902 44.742 0.160 RESID 50 (G): H 7.955 7.955 8.137 -0.182 RESID 51 (N): N 121.050 121.050 119.947 1.103 RESID 51 (N): HA 4.250 4.250 4.481 -0.231 RESID 51 (N): C 176.403 176.403 177.373 -0.970 RESID 51 (N): CA 59.303 59.303 55.248 4.055 RESID 51 (N): CB 41.599 41.599 37.924 3.675 RESID 51 (N): H 8.898 8.898 8.789 0.109 RESID 52 (R): N 119.825 119.825 121.135 -1.310 RESID 52 (R): HA 4.038 4.038 3.975 0.063 RESID 52 (R): C 178.850 178.850 177.558 1.292 RESID 52 (R): CA 61.064 61.064 60.307 0.757 RESID 52 (R): CB 30.023 30.023 29.921 0.102 RESID 52 (R): H 8.696 8.696 8.475 0.221 RESID 53 (D): N 116.032 116.032 115.926 0.106 RESID 53 (D): HA 4.546 4.546 4.811 -0.265 RESID 53 (D): C 178.996 178.996 177.936 1.060 RESID 53 (D): CA 56.079 56.079 56.844 -0.765 RESID 53 (D): CB 38.371 38.371 40.515 -2.144 RESID 53 (D): H 9.036 9.036 8.779 0.257 RESID 54 (T): N 115.848 115.848 115.929 -0.081 RESID 54 (T): HA 3.746 3.746 4.296 -0.550 RESID 54 (T): CA 67.885 67.885 65.832 2.053 RESID 54 (T): CB 66.953 66.953 68.933 -1.980 RESID 54 (T): H 7.782 7.782 7.444 0.338 RESID 55 (L): N 125.987 125.987 122.251 3.736 RESID 55 (L): HA 3.554 3.554 4.022 -0.468 RESID 55 (L): C 177.901 177.901 178.422 -0.521 RESID 55 (L): CA 58.453 58.453 58.609 -0.156 RESID 55 (L): CB 41.863 41.863 41.603 0.260 RESID 55 (L): H 8.740 8.740 7.879 0.861 RESID 56 (W): N 116.672 116.672 115.011 1.661 RESID 56 (W): HA 4.080 4.080 4.553 -0.473 RESID 56 (W): C 179.588 179.588 177.485 2.103 RESID 56 (W): CA 61.481 61.481 60.407 1.074 RESID 56 (W): CB 29.192 29.192 29.297 -0.105 RESID 56 (W): H 7.642 7.642 8.128 -0.486 RESID 57 (H): N 115.754 115.754 116.595 -0.841 RESID 57 (H): HA 4.276 4.276 4.531 -0.255 RESID 57 (H): C 177.514 177.514 177.248 0.266 RESID 57 (H): CA 58.952 58.952 58.425 0.527 RESID 57 (H): CB 28.002 28.002 31.112 -3.110 RESID 57 (H): H 7.407 7.407 7.424 -0.017 RESID 58 (L): N 123.934 123.934 123.533 0.401 RESID 58 (L): HA 3.787 3.787 4.030 -0.243 RESID 58 (L): C 178.115 178.115 177.754 0.361 RESID 58 (L): CA 58.909 58.909 57.819 1.090 RESID 58 (L): CB 40.815 40.815 41.663 -0.848 RESID 58 (L): H 8.996 8.996 8.663 0.333 RESID 59 (F): N 117.721 117.721 115.737 1.984 RESID 59 (F): HA 3.935 3.935 3.938 -0.003 RESID 59 (F): C 176.987 176.987 178.331 -1.344 RESID 59 (F): CA 60.113 60.113 61.647 -1.534 RESID 59 (F): CB 36.960 36.960 37.835 -0.875 RESID 59 (F): H 8.201 8.201 8.377 -0.176 RESID 60 (N): N 115.695 115.695 114.969 0.726 RESID 60 (N): HA 3.919 3.919 4.644 -0.725 RESID 60 (N): C 176.670 176.670 176.031 0.639 RESID 60 (N): CA 56.756 56.756 54.781 1.975 RESID 60 (N): CB 39.318 39.318 38.924 0.394 RESID 60 (N): H 7.666 7.666 8.369 -0.703 RESID 61 (T): N 115.110 115.110 112.415 2.695 RESID 61 (T): HA 3.733 3.733 4.448 -0.715 RESID 61 (T): CA 66.319 66.319 64.254 2.065 RESID 61 (T): CB 69.174 69.174 70.350 -1.176 RESID 61 (T): H 7.782 7.782 7.924 -0.142 RESID 62 (L): N 121.559 121.559 121.185 0.374 RESID 62 (L): HA 3.489 3.489 4.276 -0.787 RESID 62 (L): C 176.600 176.600 178.242 -1.642 RESID 62 (L): CA 57.965 57.965 57.737 0.228 RESID 62 (L): CB 42.335 42.335 40.125 2.210 RESID 62 (L): H 8.362 8.362 8.223 0.139 RESID 63 (Q): N 109.150 109.150 116.288 -7.138 RESID 63 (Q): HA 2.077 2.077 3.418 -1.341 RESID 63 (Q): C 175.194 175.194 177.007 -1.813 RESID 63 (Q): CA 56.266 56.266 57.403 -1.137 RESID 63 (Q): CB 25.694 25.694 27.854 -2.160 RESID 63 (Q): H 6.458 6.458 7.470 -1.012 RESID 64 (R): N 116.029 116.029 117.944 -1.915 RESID 64 (R): HA 4.098 4.098 4.082 0.016 RESID 64 (R): C 176.459 176.459 176.949 -0.490 RESID 64 (R): CA 56.143 56.143 58.148 -2.005 RESID 64 (R): CB 30.584 30.584 30.344 0.240 RESID 64 (R): H 6.596 6.596 7.536 -0.940 RESID 65 (R): N 120.422 120.422 118.889 1.533 RESID 65 (R): HA 4.834 4.834 4.783 0.051 RESID 65 (R): C 173.436 173.436 174.016 -0.580 RESID 65 (R): CA 51.545 51.545 53.196 -1.651 RESID 65 (R): CB 28.996 28.996 29.751 -0.755 RESID 65 (R): H 7.932 7.932 7.536 0.396 RESID 66 (P): HA 4.574 4.574 4.522 0.052 RESID 66 (P): CB 32.059 32.059 32.218 -0.159 RESID 67 (G): N 111.953 111.953 112.496 -0.543 RESID 67 (G): C 177.057 177.057 176.291 0.766 RESID 67 (G): CA 46.307 46.307 45.529 0.778 RESID 67 (G): H 9.198 9.198 8.481 0.717 RESID 68 (W): N 117.467 117.467 118.600 -1.133 RESID 68 (W): HA 4.342 4.342 4.493 -0.151 RESID 68 (W): C 177.690 177.690 176.495 1.195 RESID 68 (W): CA 60.116 60.116 59.556 0.560 RESID 68 (W): CB 29.190 29.190 28.087 1.103 RESID 68 (W): H 7.647 7.647 7.730 -0.083 RESID 69 (V): N 121.482 121.482 121.068 0.414 RESID 69 (V): HA 2.637 2.637 3.304 -0.667 RESID 69 (V): C 177.993 177.993 178.092 -0.099 RESID 69 (V): CA 67.466 67.466 65.600 1.866 RESID 69 (V): CB 30.026 30.026 30.077 -0.051 RESID 69 (V): H 6.666 6.666 7.274 -0.608 RESID 70 (E): N 116.350 116.350 119.331 -2.981 RESID 70 (E): HA 3.825 3.825 3.806 0.019 RESID 70 (E): C 180.362 180.362 179.188 1.174 RESID 70 (E): CA 59.221 59.221 59.519 -0.298 RESID 70 (E): CB 27.305 27.305 29.223 -1.918 RESID 70 (E): H 7.410 7.410 7.730 -0.320 RESID 71 (Y): N 116.750 116.750 118.450 -1.700 RESID 71 (Y): HA 4.450 4.450 4.415 0.035 RESID 71 (Y): C 178.411 178.411 178.257 0.154 RESID 71 (Y): CA 61.602 61.602 60.698 0.904 RESID 71 (Y): CB 38.355 38.355 38.572 -0.216 RESID 71 (Y): H 7.159 7.159 7.554 -0.395 RESID 72 (F): N 121.610 121.610 121.806 -0.196 RESID 72 (F): HA 4.502 4.502 4.257 0.245 RESID 72 (F): CA 60.820 60.820 61.645 -0.825 RESID 72 (F): CB 40.049 40.049 39.234 0.815 RESID 72 (F): H 9.007 9.007 8.747 0.260 RESID 73 (I): N 119.200 119.200 118.753 0.447 RESID 73 (I): HA 3.180 3.180 3.383 -0.203 RESID 73 (I): C 177.620 177.620 177.643 -0.023 RESID 73 (I): CA 67.197 67.197 65.541 1.655 RESID 73 (I): CB 39.023 39.023 37.480 1.543 RESID 73 (I): H 8.644 8.644 8.644 -0.000 RESID 74 (A): N 119.624 119.624 120.999 -1.375 RESID 74 (A): HA 3.954 3.954 4.016 -0.062 RESID 74 (A): C 181.030 181.030 179.306 1.724 RESID 74 (A): CA 55.411 55.411 54.868 0.543 RESID 74 (A): CB 18.136 18.136 18.018 0.118 RESID 74 (A): H 7.476 7.476 7.615 -0.139 RESID 75 (A): N 123.625 123.625 122.102 1.523 RESID 75 (A): HA 3.838 3.838 3.404 0.434 RESID 75 (A): C 179.272 179.272 179.337 -0.065 RESID 75 (A): CA 55.102 55.102 54.706 0.396 RESID 75 (A): CB 19.593 19.593 18.342 1.251 RESID 75 (A): H 8.524 8.524 7.665 0.859 RESID 76 (L): N 118.114 118.114 119.594 -1.480 RESID 76 (L): HA 3.672 3.672 4.000 -0.328 RESID 76 (L): C 180.001 180.001 178.965 1.036 RESID 76 (L): CA 58.256 58.256 56.534 1.722 RESID 76 (L): CB 41.619 41.619 39.952 1.667 RESID 76 (L): H 8.153 8.153 7.601 0.552 RESID 77 (R): N 117.830 117.830 119.394 -1.564 RESID 77 (R): HA 3.447 3.447 4.054 -0.607 RESID 77 (R): C 180.889 180.889 179.363 1.526 RESID 77 (R): CA 61.066 61.066 59.038 2.029 RESID 77 (R): CB 29.197 29.197 30.031 -0.834 RESID 77 (R): H 7.945 7.945 7.907 0.038 RESID 78 (G): N 110.202 110.202 106.270 3.932 RESID 78 (G): C 174.807 174.807 174.615 0.192 RESID 78 (G): CA 46.560 46.560 46.141 0.419 RESID 78 (G): H 8.269 8.269 8.150 0.119 RESID 79 (C): N 115.567 115.567 116.192 -0.625 RESID 79 (C): HA 4.389 4.389 4.731 -0.342 RESID 79 (C): C 173.025 173.025 174.428 -1.403 RESID 79 (C): CA 59.957 59.957 57.022 2.935 RESID 79 (C): CB 27.805 27.805 27.078 0.727 RESID 79 (C): H 7.132 7.132 7.295 -0.163 RESID 80 (E): N 111.759 111.759 116.154 -4.395 RESID 80 (E): HA 3.733 3.733 3.966 -0.233 RESID 80 (E): C 175.827 175.827 175.134 0.693 RESID 80 (E): CA 57.467 57.467 57.921 -0.454 RESID 80 (E): CB 24.717 24.717 26.686 -1.970 RESID 80 (E): H 7.772 7.772 7.981 -0.209 RESID 81 (L): N 124.692 124.692 121.314 3.378 RESID 81 (L): HA 4.691 4.691 4.416 0.275 RESID 81 (L): CA 52.955 52.955 53.751 -0.796 RESID 81 (L): CB 39.391 39.391 40.078 -0.687 RESID 81 (L): H 8.167 8.167 8.058 0.109 RESID 82 (V): N 118.320 118.320 123.181 -4.861 RESID 82 (V): HA 3.177 3.177 3.598 -0.421 RESID 82 (V): CA 66.710 66.710 67.127 -0.417 RESID 82 (V): CB 31.948 31.948 31.869 0.079 RESID 82 (V): H 7.141 7.141 7.518 -0.377 RESID 83 (D): N 118.733 118.733 119.089 -0.356 RESID 83 (D): HA 4.332 4.332 4.279 0.053 RESID 83 (D): C 178.674 178.674 178.435 0.239 RESID 83 (D): CA 56.443 56.443 58.077 -1.634 RESID 83 (D): CB 36.829 36.829 40.273 -3.444 RESID 83 (D): H 8.385 8.385 8.822 -0.437 RESID 84 (L): N 121.026 121.026 120.029 0.997 RESID 84 (L): HA 3.979 3.979 4.105 -0.126 RESID 84 (L): C 178.796 178.796 178.722 0.074 RESID 84 (L): CA 57.522 57.522 57.447 0.075 RESID 84 (L): CB 42.495 42.495 41.558 0.937 RESID 84 (L): H 7.770 7.770 7.550 0.220 RESID 85 (A): N 121.525 121.525 121.725 -0.200 RESID 85 (A): HA 3.661 3.661 3.787 -0.126 RESID 85 (A): C 179.322 179.322 179.072 0.250 RESID 85 (A): CA 55.841 55.841 55.186 0.655 RESID 85 (A): CB 18.927 18.927 18.119 0.808 RESID 85 (A): H 8.126 8.126 7.716 0.410 RESID 86 (D): N 115.349 115.349 118.239 -2.890 RESID 86 (D): HA 4.273 4.273 4.324 -0.051 RESID 86 (D): C 178.463 178.463 178.150 0.313 RESID 86 (D): CA 55.711 55.711 57.638 -1.927 RESID 86 (D): CB 37.162 37.162 41.102 -3.940 RESID 86 (D): H 8.410 8.410 8.548 -0.138 RESID 87 (E): N 122.529 122.529 118.904 3.625 RESID 87 (E): HA 4.036 4.036 4.243 -0.207 RESID 87 (E): C 178.508 178.508 178.906 -0.398 RESID 87 (E): CA 59.354 59.354 58.867 0.487 RESID 87 (E): CB 28.273 28.273 29.797 -1.524 RESID 87 (E): H 8.012 8.012 7.976 0.036 RESID 88 (V): N 119.148 119.148 120.818 -1.670 RESID 88 (V): HA 3.330 3.330 4.059 -0.729 RESID 88 (V): C 177.240 177.240 178.034 -0.794 RESID 88 (V): CA 67.249 67.249 65.123 2.126 RESID 88 (V): CB 31.529 31.529 31.455 0.074 RESID 88 (V): H 8.291 8.291 7.591 0.700 RESID 89 (A): N 120.709 120.709 122.582 -1.873 RESID 89 (A): HA 3.915 3.915 4.065 -0.150 RESID 89 (A): C 180.186 180.186 179.843 0.343 RESID 89 (A): CA 56.059 56.059 55.471 0.588 RESID 89 (A): CB 18.235 18.235 18.397 -0.162 RESID 89 (A): H 8.548 8.548 8.527 0.021 RESID 90 (S): N 113.035 113.035 114.053 -1.018 RESID 90 (S): HA 4.047 4.047 4.156 -0.109 RESID 90 (S): C 177.564 177.564 176.616 0.948 RESID 90 (S): CA 61.771 61.771 61.342 0.429 RESID 90 (S): CB 62.907 62.907 63.011 -0.104 RESID 90 (S): H 7.969 7.969 8.075 -0.106 RESID 91 (V): N 123.417 123.417 121.664 1.753 RESID 91 (V): HA 3.347 3.347 3.829 -0.482 RESID 91 (V): C 178.428 178.428 177.865 0.563 RESID 91 (V): CA 66.129 66.129 65.080 1.049 RESID 91 (V): CB 31.771 31.771 30.891 0.880 RESID 91 (V): H 7.713 7.713 7.463 0.250 RESID 92 (Y): N 121.458 121.458 120.399 1.059 RESID 92 (Y): HA 4.191 4.191 4.502 -0.311 RESID 92 (Y): CA 60.994 60.994 60.297 0.697 RESID 92 (Y): CB 38.985 38.985 38.174 0.811 RESID 92 (Y): H 8.395 8.395 7.960 0.435 RESID 93 (Q): N 115.549 115.549 117.580 -2.031 RESID 93 (Q): HA 3.711 3.711 4.009 -0.298 RESID 93 (Q): CA 58.094 58.094 58.349 -0.255 RESID 93 (Q): CB 28.298 28.298 28.552 -0.254 RESID 93 (Q): H 8.167 8.167 7.794 0.373 RESID 94 (S): N 115.923 115.923 112.917 3.006 RESID 94 (S): HA 4.096 4.096 4.297 -0.201 RESID 94 (S): CA 60.971 60.971 60.098 0.873 RESID 94 (S): CB 62.635 62.635 64.452 -1.817 RESID 94 (S): H 7.642 7.642 7.544 0.098 RESID 95 (Y): N 119.565 119.565 121.404 -1.839 RESID 95 (Y): HA 4.759 4.759 4.537 0.222 RESID 95 (Y): C 175.334 175.334 174.174 1.160 RESID 95 (Y): CA 57.698 57.698 57.230 0.468 RESID 95 (Y): CB 39.319 39.319 37.300 2.019 RESID 95 (Y): H 7.069 7.069 7.799 -0.730 RESID 96 (Q): N 119.872 119.872 118.933 0.939 RESID 96 (Q): HA 4.365 4.365 3.919 0.446 RESID 96 (Q): C 173.612 173.612 174.390 -0.778 RESID 96 (Q): CA 54.336 54.336 55.811 -1.475 RESID 96 (Q): CB 28.494 28.494 27.128 1.366 RESID 96 (Q): H 7.409 7.409 8.340 -0.931 RESID 97 (P): HA 4.318 4.318 4.314 0.004 RESID 97 (P): CA 63.014 63.014 64.641 -1.627 RESID 97 (P): CB 32.098 32.098 32.007 0.091 RESID 98 (R): N 121.759 121.759 116.442 5.317 RESID 98 (R): HA 4.342 4.342 4.517 -0.175 RESID 98 (R): C 176.848 176.848 175.372 1.476 RESID 98 (R): CA 56.221 56.221 55.209 1.012 RESID 98 (R): CB 31.087 31.087 30.536 0.551 RESID 98 (R): H 8.423 8.423 8.025 0.398 RESID 99 (T): N 115.292 115.292 113.976 1.316 RESID 99 (T): HA 4.323 4.323 4.017 0.306 RESID 99 (T): C 174.350 174.350 173.396 0.954 RESID 99 (T): CA 61.906 61.906 63.000 -1.094 RESID 99 (T): CB 70.180 70.180 69.015 1.165 RESID 99 (T): H 8.179 8.179 7.589 0.590 N HA C CA CB H RESID 1 (M): 2.180 -0.114 1.141 2.027 -2.893 0.835 RESID 2 (P): ----- -0.537 ----- ----- -0.791 ----- RESID 3 (F): -2.899 -0.197 ----- 1.244 -1.120 -1.405 RESID 4 (A): -1.511 -0.302 2.175 0.311 0.865 -0.428 RESID 5 (E): -0.728 -0.011 -0.048 0.671 0.214 -0.148 RESID 6 (D): 1.733 ----- 0.685 -0.214 -1.544 -0.296 RESID 7 (K): -0.540 -0.322 1.031 -0.560 -0.447 0.923 RESID 8 (T): 2.143 -0.081 ----- 1.095 -1.149 -0.384 RESID 9 (Y): 0.672 0.150 0.453 -0.380 -0.724 0.064 RESID 10 (K): -0.255 -0.253 -0.122 0.650 -0.164 0.233 RESID 11 (Y): -1.023 -0.216 1.733 1.289 -0.378 -0.027 RESID 12 (I): 5.337 -0.486 -0.758 3.822 0.322 0.356 RESID 13 (C): -5.480 0.221 1.300 2.140 0.740 -0.765 RESID 14 (R): 0.651 -0.045 0.636 0.460 0.787 0.475 RESID 15 (N): 1.156 0.101 ----- 0.834 -0.452 -0.054 RESID 16 (F): -0.708 0.421 1.054 0.929 1.676 -0.430 RESID 17 (S): -1.115 0.196 1.126 1.465 -0.252 0.551 RESID 18 (N): -0.420 -0.166 -0.817 -0.478 -0.854 -0.265 RESID 19 (F): -2.110 -0.241 -0.945 0.189 0.583 0.397 RESID 20 (C): -4.280 0.082 -0.777 1.333 0.340 -0.617 RESID 21 (N): -2.968 -0.005 1.644 0.764 0.021 0.344 RESID 22 (V): 1.883 -0.652 0.171 3.929 -4.402 0.173 RESID 23 (D): 0.474 ----- ----- -1.502 -2.233 0.054 RESID 24 (V): 2.785 -0.564 -0.396 2.654 0.248 1.022 RESID 25 (V): -1.525 -0.421 0.255 1.639 0.205 0.432 RESID 26 (E): -2.066 -0.131 -1.056 -0.931 -0.632 -1.511 RESID 27 (I): -4.838 0.561 ----- -1.417 1.343 0.425 RESID 28 (L): 1.584 -0.234 -1.006 -0.128 0.605 0.087 RESID 29 (P): ----- -0.135 ----- ----- 0.146 ----- RESID 30 (Y): -2.662 -0.036 -0.820 -2.349 -0.622 -0.072 RESID 31 (L): 0.205 0.067 -1.395 -0.117 0.436 0.049 RESID 32 (P): ----- -0.184 ----- ----- -0.335 ----- RESID 33 (C): -4.772 0.111 -0.897 -2.885 2.155 -1.220 RESID 34 (L): 2.458 0.326 0.130 -1.147 0.440 0.238 RESID 35 (T): -2.865 -0.046 -0.685 -0.340 1.324 0.728 RESID 36 (A): -2.077 -0.077 0.453 0.209 -0.487 0.111 RESID 37 (R): -1.595 -0.072 1.255 -0.439 0.352 -0.676 RESID 38 (D): 0.128 -0.123 0.311 -1.389 0.605 -0.737 RESID 39 (Q): 0.134 -0.283 -0.057 1.584 -0.912 0.146 RESID 40 (D): -2.683 -0.090 0.247 -0.940 -2.732 -0.008 RESID 41 (R): 1.466 0.152 1.209 -0.282 0.044 -0.090 RESID 42 (L): 1.619 0.097 0.234 0.369 0.553 0.600 RESID 43 (R): -0.252 -0.094 0.717 1.066 -0.028 -0.293 RESID 44 (A): 0.259 0.121 1.548 -0.338 -0.230 -0.720 RESID 45 (T): -0.303 -0.091 ----- -0.384 0.330 0.453 RESID 46 (C): 3.234 -0.340 1.801 0.468 -0.868 -0.387 RESID 47 (T): 0.013 -0.264 ----- 0.412 0.128 0.186 RESID 48 (L): -1.444 0.044 ----- -0.190 1.191 -0.895 RESID 49 (S): 0.096 0.052 0.603 0.292 -0.042 0.389 RESID 50 (G): 2.011 ----- 2.178 0.160 ----- -0.182 RESID 51 (N): 1.103 -0.231 -0.970 4.055 3.675 0.109 RESID 52 (R): -1.310 0.063 1.292 0.757 0.102 0.221 RESID 53 (D): 0.106 -0.265 1.060 -0.765 -2.144 0.257 RESID 54 (T): -0.081 -0.550 ----- 2.053 -1.980 0.338 RESID 55 (L): 3.736 -0.468 -0.521 -0.156 0.260 0.861 RESID 56 (W): 1.661 -0.473 2.103 1.074 -0.105 -0.486 RESID 57 (H): -0.841 -0.255 0.266 0.527 -3.110 -0.017 RESID 58 (L): 0.401 -0.243 0.361 1.090 -0.848 0.333 RESID 59 (F): 1.984 -0.003 -1.344 -1.534 -0.875 -0.176 RESID 60 (N): 0.726 -0.725 0.639 1.975 0.394 -0.703 RESID 61 (T): 2.695 -0.715 ----- 2.065 -1.176 -0.142 RESID 62 (L): 0.374 -0.787 -1.642 0.228 2.210 0.139 RESID 63 (Q): -7.138 -1.341 -1.813 -1.137 -2.160 -1.012 RESID 64 (R): -1.915 0.016 -0.490 -2.005 0.240 -0.940 RESID 65 (R): 1.533 0.051 -0.580 -1.651 -0.755 0.396 RESID 66 (P): ----- 0.052 ----- ----- -0.159 ----- RESID 67 (G): -0.543 ----- 0.766 0.778 ----- 0.717 RESID 68 (W): -1.133 -0.151 1.195 0.560 1.103 -0.083 RESID 69 (V): 0.414 -0.667 -0.099 1.866 -0.051 -0.608 RESID 70 (E): -2.981 0.019 1.174 -0.298 -1.918 -0.320 RESID 71 (Y): -1.700 0.035 0.154 0.904 -0.216 -0.395 RESID 72 (F): -0.196 0.245 ----- -0.825 0.815 0.260 RESID 73 (I): 0.447 -0.203 -0.023 1.655 1.543 -0.000 RESID 74 (A): -1.375 -0.062 1.724 0.543 0.118 -0.139 RESID 75 (A): 1.523 0.434 -0.065 0.396 1.251 0.859 RESID 76 (L): -1.480 -0.328 1.036 1.722 1.667 0.552 RESID 77 (R): -1.564 -0.607 1.526 2.029 -0.834 0.038 RESID 78 (G): 3.932 ----- 0.192 0.419 ----- 0.119 RESID 79 (C): -0.625 -0.342 -1.403 2.935 0.727 -0.163 RESID 80 (E): -4.395 -0.233 0.693 -0.454 -1.970 -0.209 RESID 81 (L): 3.378 0.275 ----- -0.796 -0.687 0.109 RESID 82 (V): -4.861 -0.421 ----- -0.417 0.079 -0.377 RESID 83 (D): -0.356 0.053 0.239 -1.634 -3.444 -0.437 RESID 84 (L): 0.997 -0.126 0.074 0.075 0.937 0.220 RESID 85 (A): -0.200 -0.126 0.250 0.655 0.808 0.410 RESID 86 (D): -2.890 -0.051 0.313 -1.927 -3.940 -0.138 RESID 87 (E): 3.625 -0.207 -0.398 0.487 -1.524 0.036 RESID 88 (V): -1.670 -0.729 -0.794 2.126 0.074 0.700 RESID 89 (A): -1.873 -0.150 0.343 0.588 -0.162 0.021 RESID 90 (S): -1.018 -0.109 0.948 0.429 -0.104 -0.106 RESID 91 (V): 1.753 -0.482 0.563 1.049 0.880 0.250 RESID 92 (Y): 1.059 -0.311 ----- 0.697 0.811 0.435 RESID 93 (Q): -2.031 -0.298 ----- -0.255 -0.254 0.373 RESID 94 (S): 3.006 -0.201 ----- 0.873 -1.817 0.098 RESID 95 (Y): -1.839 0.222 1.160 0.468 2.019 -0.730 RESID 96 (Q): 0.939 0.446 -0.778 -1.475 1.366 -0.931 RESID 97 (P): ----- 0.004 ----- -1.627 0.091 ----- RESID 98 (R): 5.317 -0.175 1.476 1.012 0.551 0.398 RESID 99 (T): 1.316 0.306 0.954 -1.094 1.165 0.590 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 95 Average Difference: 0.235 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 101 Average Difference: 0.136 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 79 Average Difference: -0.313 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 96 Average Difference: -0.330 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 97 Average Difference: 0.153 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 95 Average Difference: 0.017 +/- 0.516 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 115.700 -0.007 RESID 0 (S): HA 4.531 4.531 4.755 -0.224 RESID 0 (S): C 174.557 174.557 173.599 0.958 RESID 0 (S): CA 58.478 58.478 58.445 0.033 RESID 0 (S): CB 64.380 64.380 64.087 0.293 RESID 0 (S): H 8.631 8.631 8.637 -0.006 RESID 1 (M): N 123.111 123.111 121.293 1.818 RESID 1 (M): HA 4.728 4.728 4.755 -0.027 RESID 1 (M): C 174.846 174.846 173.797 1.049 RESID 1 (M): CA 55.655 55.655 52.943 2.712 RESID 1 (M): CB 32.035 32.035 35.253 -3.218 RESID 1 (M): H 8.641 8.641 7.591 1.050 RESID 2 (P): HA 4.477 4.477 4.687 -0.210 RESID 2 (P): CB 32.000 32.000 30.963 1.037 RESID 3 (F): N 121.126 121.126 125.283 -4.157 RESID 3 (F): HA 4.366 4.366 4.643 -0.277 RESID 3 (F): CA 60.862 60.862 59.359 1.503 RESID 3 (F): CB 39.368 39.368 40.668 -1.300 RESID 3 (F): H 8.177 8.177 9.605 -1.428 RESID 4 (A): N 121.170 121.170 122.666 -1.496 RESID 4 (A): HA 3.835 3.835 4.077 -0.242 RESID 4 (A): C 181.522 181.522 178.824 2.698 RESID 4 (A): CA 55.454 55.454 55.602 -0.149 RESID 4 (A): CB 19.436 19.436 18.600 0.836 RESID 4 (A): H 8.444 8.444 8.818 -0.374 RESID 5 (E): N 118.932 118.932 118.315 0.617 RESID 5 (E): HA 3.855 3.855 3.928 -0.073 RESID 5 (E): C 177.971 177.971 178.243 -0.272 RESID 5 (E): CA 60.631 60.631 60.142 0.489 RESID 5 (E): CB 28.761 28.761 28.733 0.028 RESID 5 (E): H 8.454 8.454 8.794 -0.340 RESID 6 (D): N 120.471 120.471 118.737 1.734 RESID 6 (D): C 178.885 178.885 178.002 0.883 RESID 6 (D): CA 57.072 57.072 57.574 -0.502 RESID 6 (D): CB 39.132 39.132 40.707 -1.575 RESID 6 (D): H 8.316 8.316 8.479 -0.163 RESID 7 (K): N 118.335 118.335 119.018 -0.683 RESID 7 (K): HA 3.690 3.690 3.870 -0.180 RESID 7 (K): C 180.080 180.080 179.180 0.900 RESID 7 (K): CA 58.720 58.720 58.753 -0.033 RESID 7 (K): CB 31.794 31.794 31.389 0.405 RESID 7 (K): H 8.249 8.249 7.860 0.389 RESID 8 (T): N 119.222 119.222 117.004 2.218 RESID 8 (T): HA 3.975 3.975 3.995 -0.020 RESID 8 (T): CA 68.453 68.453 66.672 1.780 RESID 8 (T): CB 67.387 67.387 68.691 -1.304 RESID 8 (T): H 7.897 7.897 7.898 -0.001 RESID 9 (Y): N 123.054 123.054 123.115 -0.061 RESID 9 (Y): HA 4.253 4.253 4.198 0.055 RESID 9 (Y): C 177.441 177.441 178.032 -0.591 RESID 9 (Y): CA 61.898 61.898 62.288 -0.390 RESID 9 (Y): CB 37.849 37.849 38.521 -0.672 RESID 9 (Y): H 8.605 8.605 8.523 0.082 RESID 10 (K): N 118.366 118.366 118.508 -0.142 RESID 10 (K): HA 3.594 3.594 3.790 -0.196 RESID 10 (K): C 178.885 178.885 178.787 0.098 RESID 10 (K): CA 60.044 60.044 58.709 1.335 RESID 10 (K): CB 32.045 32.045 32.276 -0.231 RESID 10 (K): H 8.066 8.066 8.330 -0.264 RESID 11 (Y): N 120.539 120.539 121.385 -0.846 RESID 11 (Y): HA 3.990 3.990 4.148 -0.158 RESID 11 (Y): C 178.233 178.233 178.016 0.217 RESID 11 (Y): CA 62.528 62.528 61.677 0.851 RESID 11 (Y): CB 38.363 38.363 38.802 -0.439 RESID 11 (Y): H 7.875 7.875 7.824 0.051 RESID 12 (I): N 121.893 121.893 119.065 2.828 RESID 12 (I): HA 3.096 3.096 3.922 -0.826 RESID 12 (I): C 177.015 177.015 177.202 -0.187 RESID 12 (I): CA 65.763 65.763 63.254 2.509 RESID 12 (I): CB 37.552 37.552 36.148 1.404 RESID 12 (I): H 8.154 8.154 8.501 -0.347 RESID 13 (C): N 113.894 113.894 116.768 -2.874 RESID 13 (C): HA 3.887 3.887 3.958 -0.071 RESID 13 (C): C 178.288 178.288 175.730 2.558 RESID 13 (C): CA 64.337 64.337 61.074 3.263 RESID 13 (C): CB 27.005 27.005 26.718 0.286 RESID 13 (C): H 7.551 7.551 7.612 -0.061 RESID 14 (R): N 119.228 119.228 119.324 -0.096 RESID 14 (R): HA 4.070 4.070 4.162 -0.092 RESID 14 (R): C 177.127 177.127 177.376 -0.249 RESID 14 (R): CA 58.494 58.494 57.947 0.547 RESID 14 (R): CB 30.422 30.422 30.518 -0.096 RESID 14 (R): H 7.991 7.991 7.802 0.189 RESID 15 (N): N 117.367 117.367 116.206 1.161 RESID 15 (N): HA 4.969 4.969 4.740 0.229 RESID 15 (N): CA 52.763 52.763 52.763 -0.000 RESID 15 (N): CB 38.585 38.585 37.746 0.839 RESID 15 (N): H 7.643 7.643 7.732 -0.089 RESID 16 (F): N 122.356 122.356 121.225 1.131 RESID 16 (F): HA 4.216 4.216 4.209 0.007 RESID 16 (F): C 178.084 178.084 176.815 1.269 RESID 16 (F): CA 63.177 63.177 61.022 2.155 RESID 16 (F): CB 40.589 40.589 39.190 1.399 RESID 16 (F): H 6.992 6.992 7.405 -0.413 RESID 17 (S): N 112.937 112.937 113.877 -0.940 RESID 17 (S): HA 4.199 4.199 4.080 0.119 RESID 17 (S): C 176.726 176.726 177.049 -0.323 RESID 17 (S): CA 62.052 62.052 61.555 0.497 RESID 17 (S): CB 62.552 62.552 62.646 -0.094 RESID 17 (S): H 8.840 8.840 8.549 0.291 RESID 18 (N): N 118.809 118.809 121.510 -2.701 RESID 18 (N): HA 4.358 4.358 4.486 -0.128 RESID 18 (N): C 175.967 175.967 177.095 -1.128 RESID 18 (N): CA 54.910 54.910 55.561 -0.651 RESID 18 (N): CB 37.828 37.828 38.614 -0.786 RESID 18 (N): H 8.130 8.130 8.335 -0.205 RESID 19 (F): N 115.750 115.750 114.984 0.766 RESID 19 (F): HA 4.285 4.285 4.537 -0.252 RESID 19 (F): C 175.370 175.370 175.524 -0.154 RESID 19 (F): CA 58.862 58.862 58.565 0.297 RESID 19 (F): CB 39.878 39.878 38.712 1.165 RESID 19 (F): H 8.062 8.062 7.395 0.667 RESID 20 (C): N 113.958 113.958 118.330 -4.372 RESID 20 (C): HA 3.943 3.943 4.294 -0.351 RESID 20 (C): C 173.823 173.823 173.857 -0.034 RESID 20 (C): CA 61.788 61.788 57.984 3.804 RESID 20 (C): CB 27.383 27.383 28.244 -0.861 RESID 20 (C): H 6.850 6.850 7.339 -0.489 RESID 21 (N): N 116.691 116.691 119.458 -2.767 RESID 21 (N): HA 4.744 4.744 4.829 -0.085 RESID 21 (N): C 175.299 175.299 173.546 1.753 RESID 21 (N): CA 53.290 53.290 52.900 0.390 RESID 21 (N): CB 38.313 38.313 38.889 -0.576 RESID 21 (N): H 8.251 8.251 7.515 0.736 RESID 22 (V): N 122.431 122.431 119.519 2.912 RESID 22 (V): HA 3.550 3.550 4.224 -0.674 RESID 22 (V): C 174.034 174.034 173.834 0.200 RESID 22 (V): CA 63.937 63.937 60.245 3.692 RESID 22 (V): CB 31.523 31.523 34.547 -3.024 RESID 22 (V): H 7.573 7.573 7.833 -0.260 RESID 23 (D): N 127.219 127.219 120.537 6.682 RESID 23 (D): CA 52.186 52.186 53.999 -1.813 RESID 23 (D): CB 38.793 38.793 42.073 -3.280 RESID 23 (D): H 8.687 8.687 8.488 0.199 RESID 24 (V): N 127.835 127.835 116.879 10.956 RESID 24 (V): HA 3.293 3.293 4.403 -1.110 RESID 24 (V): C 176.867 176.867 177.441 -0.574 RESID 24 (V): CA 67.163 67.163 64.112 3.051 RESID 24 (V): CB 32.015 32.015 34.157 -2.142 RESID 24 (V): H 9.409 9.409 8.442 0.967 RESID 25 (V): N 114.324 114.324 116.991 -2.667 RESID 25 (V): HA 3.519 3.519 4.007 -0.488 RESID 25 (V): C 178.006 178.006 177.456 0.550 RESID 25 (V): CA 66.688 66.688 65.344 1.344 RESID 25 (V): CB 31.532 31.532 31.665 -0.133 RESID 25 (V): H 8.038 8.038 7.985 0.053 RESID 26 (E): N 117.009 117.009 118.451 -1.442 RESID 26 (E): HA 4.091 4.091 4.400 -0.309 RESID 26 (E): C 177.303 177.303 176.762 0.541 RESID 26 (E): CA 57.432 57.432 57.745 -0.313 RESID 26 (E): CB 28.965 28.965 29.859 -0.894 RESID 26 (E): H 7.220 7.220 9.138 -1.918 RESID 27 (I): N 114.080 114.080 119.224 -5.144 RESID 27 (I): HA 4.361 4.361 4.025 0.336 RESID 27 (I): CA 62.732 62.732 63.068 -0.336 RESID 27 (I): CB 39.591 39.591 39.154 0.437 RESID 27 (I): H 7.647 7.647 7.537 0.110 RESID 28 (L): N 121.867 121.867 121.648 0.219 RESID 28 (L): HA 3.937 3.937 4.161 -0.224 RESID 28 (L): C 175.756 175.756 176.225 -0.469 RESID 28 (L): CA 59.967 59.967 60.924 -0.957 RESID 28 (L): CB 39.513 39.513 38.992 0.521 RESID 28 (L): H 7.434 7.434 8.335 -0.901 RESID 29 (P): HA 4.210 4.210 4.349 -0.139 RESID 29 (P): CB 31.310 31.310 30.789 0.521 RESID 30 (Y): N 113.832 113.832 116.931 -3.099 RESID 30 (Y): HA 4.502 4.502 4.607 -0.105 RESID 30 (Y): C 174.386 174.386 174.952 -0.566 RESID 30 (Y): CA 57.694 57.694 59.142 -1.448 RESID 30 (Y): CB 39.099 39.099 40.124 -1.025 RESID 30 (Y): H 7.628 7.628 7.723 -0.095 RESID 31 (L): N 118.331 118.331 119.304 -0.973 RESID 31 (L): HA 4.877 4.877 4.820 0.057 RESID 31 (L): C 173.849 173.849 175.441 -1.592 RESID 31 (L): CA 51.692 51.692 51.651 0.041 RESID 31 (L): CB 42.802 42.802 43.349 -0.547 RESID 31 (L): H 7.619 7.619 7.671 -0.052 RESID 32 (P): HA 4.355 4.355 4.512 -0.157 RESID 32 (P): CB 31.410 31.410 31.330 0.080 RESID 33 (C): N 110.978 110.978 115.444 -4.466 RESID 33 (C): HA 4.341 4.341 4.380 -0.039 RESID 33 (C): C 174.139 174.139 174.081 0.058 RESID 33 (C): CA 56.212 56.212 57.589 -1.377 RESID 33 (C): CB 28.922 28.922 28.074 0.848 RESID 33 (C): H 6.414 6.414 7.812 -1.398 RESID 34 (L): N 123.111 123.111 120.194 2.917 RESID 34 (L): HA 4.606 4.606 4.481 0.125 RESID 34 (L): C 176.646 176.646 176.622 0.024 RESID 34 (L): CA 53.891 53.891 54.074 -0.183 RESID 34 (L): CB 42.691 42.691 43.567 -0.876 RESID 34 (L): H 7.550 7.550 7.296 0.254 RESID 35 (T): N 113.831 113.831 112.161 1.670 RESID 35 (T): HA 4.205 4.205 4.360 -0.155 RESID 35 (T): C 175.324 175.324 175.549 -0.225 RESID 35 (T): CA 61.200 61.200 60.759 0.441 RESID 35 (T): CB 71.318 71.318 70.222 1.096 RESID 35 (T): H 8.586 8.586 8.208 0.378 RESID 36 (A): N 124.128 124.128 128.934 -4.806 RESID 36 (A): HA 3.924 3.924 3.955 -0.031 RESID 36 (A): C 180.397 180.397 179.963 0.434 RESID 36 (A): CA 55.920 55.920 55.118 0.802 RESID 36 (A): CB 17.803 17.803 18.689 -0.886 RESID 36 (A): H 8.836 8.836 8.842 -0.006 RESID 37 (R): N 116.793 116.793 117.366 -0.573 RESID 37 (R): HA 3.986 3.986 4.051 -0.065 RESID 37 (R): C 179.272 179.272 178.503 0.769 RESID 37 (R): CA 59.232 59.232 59.404 -0.172 RESID 37 (R): CB 29.905 29.905 29.808 0.097 RESID 37 (R): H 8.060 8.060 8.550 -0.490 RESID 38 (D): N 120.030 120.030 119.837 0.193 RESID 38 (D): HA 4.248 4.248 4.482 -0.234 RESID 38 (D): C 178.885 178.885 178.454 0.431 RESID 38 (D): CA 57.187 57.187 56.866 0.321 RESID 38 (D): CB 40.933 40.933 40.809 0.124 RESID 38 (D): H 7.782 7.782 7.770 0.012 RESID 39 (Q): N 118.223 118.223 118.142 0.081 RESID 39 (Q): HA 3.665 3.665 4.026 -0.361 RESID 39 (Q): C 178.041 178.041 177.881 0.160 RESID 39 (Q): CA 60.601 60.601 58.671 1.930 RESID 39 (Q): CB 27.797 27.797 28.752 -0.955 RESID 39 (Q): H 8.476 8.476 8.040 0.436 RESID 40 (D): N 117.908 117.908 120.810 -2.902 RESID 40 (D): HA 4.253 4.253 4.338 -0.085 RESID 40 (D): C 178.639 178.639 178.484 0.155 RESID 40 (D): CA 56.400 56.400 57.620 -1.220 RESID 40 (D): CB 38.028 38.028 40.981 -2.953 RESID 40 (D): H 8.386 8.386 8.244 0.142 RESID 41 (R): N 120.990 120.990 118.970 2.020 RESID 41 (R): HA 4.042 4.042 4.099 -0.057 RESID 41 (R): C 179.795 179.795 178.965 0.830 RESID 41 (R): CA 59.445 59.445 58.270 1.175 RESID 41 (R): CB 30.258 30.258 29.678 0.580 RESID 41 (R): H 8.130 8.130 7.884 0.246 RESID 42 (L): N 121.219 121.219 121.054 0.165 RESID 42 (L): HA 3.935 3.935 3.981 -0.046 RESID 42 (L): C 178.850 178.850 178.834 0.016 RESID 42 (L): CA 58.267 58.267 58.039 0.228 RESID 42 (L): CB 42.033 42.033 41.420 0.613 RESID 42 (L): H 8.179 8.179 7.520 0.659 RESID 43 (R): N 119.310 119.310 119.517 -0.207 RESID 43 (R): HA 3.724 3.724 3.926 -0.202 RESID 43 (R): C 179.099 179.099 178.312 0.787 RESID 43 (R): CA 60.814 60.814 59.636 1.178 RESID 43 (R): CB 30.179 30.179 30.171 0.008 RESID 43 (R): H 8.296 8.296 8.630 -0.334 RESID 44 (A): N 121.305 121.305 121.513 -0.208 RESID 44 (A): HA 4.103 4.103 4.088 0.015 RESID 44 (A): C 180.924 180.924 179.701 1.223 RESID 44 (A): CA 55.225 55.225 55.484 -0.259 RESID 44 (A): CB 18.096 18.096 18.046 0.051 RESID 44 (A): H 7.774 7.774 8.502 -0.728 RESID 45 (T): N 115.017 115.017 115.815 -0.798 RESID 45 (T): HA 3.879 3.879 4.016 -0.137 RESID 45 (T): CA 66.327 66.327 66.575 -0.248 RESID 45 (T): CB 68.809 68.809 68.391 0.418 RESID 45 (T): H 8.167 8.167 8.291 -0.124 RESID 46 (C): N 123.609 123.609 120.821 2.788 RESID 46 (C): HA 4.019 4.019 4.615 -0.596 RESID 46 (C): C 178.077 178.077 176.503 1.574 RESID 46 (C): CA 62.945 62.945 61.876 1.069 RESID 46 (C): CB 26.139 26.139 26.411 -0.272 RESID 46 (C): H 8.084 8.084 8.560 -0.476 RESID 47 (T): N 115.520 115.520 115.223 0.297 RESID 47 (T): HA 3.915 3.915 4.238 -0.323 RESID 47 (T): CA 66.063 66.063 65.668 0.396 RESID 47 (T): CB 69.245 69.245 69.038 0.207 RESID 47 (T): H 7.735 7.735 7.635 0.100 RESID 48 (L): N 120.099 120.099 120.867 -0.768 RESID 48 (L): HA 4.226 4.226 4.185 0.041 RESID 48 (L): CA 57.563 57.563 57.303 0.260 RESID 48 (L): CB 43.625 43.625 42.253 1.372 RESID 48 (L): H 7.464 7.464 8.227 -0.763 RESID 49 (S): N 111.979 111.979 111.990 -0.011 RESID 49 (S): HA 4.661 4.661 4.538 0.123 RESID 49 (S): C 175.581 175.581 175.329 0.252 RESID 49 (S): CA 59.590 59.590 59.477 0.113 RESID 49 (S): CB 65.335 65.335 65.346 -0.011 RESID 49 (S): H 8.781 8.781 8.377 0.404 RESID 50 (G): N 110.194 110.194 107.792 2.402 RESID 50 (G): C 175.123 175.123 172.793 2.330 RESID 50 (G): CA 44.902 44.902 44.872 0.030 RESID 50 (G): H 7.955 7.955 7.645 0.310 RESID 51 (N): N 121.050 121.050 119.695 1.355 RESID 51 (N): HA 4.250 4.250 4.643 -0.393 RESID 51 (N): C 176.403 176.403 177.113 -0.710 RESID 51 (N): CA 59.303 59.303 55.687 3.616 RESID 51 (N): CB 41.599 41.599 38.433 3.166 RESID 51 (N): H 8.898 8.898 8.790 0.108 RESID 52 (R): N 119.825 119.825 121.124 -1.299 RESID 52 (R): HA 4.038 4.038 4.041 -0.003 RESID 52 (R): C 178.850 178.850 177.332 1.518 RESID 52 (R): CA 61.064 61.064 59.978 1.086 RESID 52 (R): CB 30.023 30.023 29.636 0.387 RESID 52 (R): H 8.696 8.696 8.568 0.128 RESID 53 (D): N 116.032 116.032 116.262 -0.230 RESID 53 (D): HA 4.546 4.546 4.617 -0.071 RESID 53 (D): C 178.996 178.996 177.982 1.014 RESID 53 (D): CA 56.079 56.079 57.520 -1.441 RESID 53 (D): CB 38.371 38.371 40.193 -1.822 RESID 53 (D): H 9.036 9.036 8.741 0.295 RESID 54 (T): N 115.848 115.848 117.411 -1.563 RESID 54 (T): HA 3.746 3.746 4.389 -0.643 RESID 54 (T): CA 67.885 67.885 66.450 1.435 RESID 54 (T): CB 66.953 66.953 68.803 -1.850 RESID 54 (T): H 7.782 7.782 7.458 0.324 RESID 55 (L): N 125.987 125.987 121.628 4.359 RESID 55 (L): HA 3.554 3.554 4.164 -0.610 RESID 55 (L): C 177.901 177.901 178.876 -0.975 RESID 55 (L): CA 58.453 58.453 58.834 -0.381 RESID 55 (L): CB 41.863 41.863 41.454 0.409 RESID 55 (L): H 8.740 8.740 8.808 -0.068 RESID 56 (W): N 116.672 116.672 119.895 -3.223 RESID 56 (W): HA 4.080 4.080 4.506 -0.426 RESID 56 (W): C 179.588 179.588 178.360 1.228 RESID 56 (W): CA 61.481 61.481 61.176 0.305 RESID 56 (W): CB 29.192 29.192 29.337 -0.145 RESID 56 (W): H 7.642 7.642 7.788 -0.146 RESID 57 (H): N 115.754 115.754 116.629 -0.875 RESID 57 (H): HA 4.276 4.276 4.320 -0.044 RESID 57 (H): C 177.514 177.514 177.740 -0.226 RESID 57 (H): CA 58.952 58.952 59.384 -0.432 RESID 57 (H): CB 28.002 28.002 30.048 -2.046 RESID 57 (H): H 7.407 7.407 7.479 -0.072 RESID 58 (L): N 123.934 123.934 123.220 0.714 RESID 58 (L): HA 3.787 3.787 4.003 -0.216 RESID 58 (L): C 178.115 178.115 178.297 -0.182 RESID 58 (L): CA 58.909 58.909 58.079 0.830 RESID 58 (L): CB 40.815 40.815 41.608 -0.793 RESID 58 (L): H 8.996 8.996 8.542 0.454 RESID 59 (F): N 117.721 117.721 116.181 1.540 RESID 59 (F): HA 3.935 3.935 3.739 0.196 RESID 59 (F): C 176.987 176.987 177.846 -0.859 RESID 59 (F): CA 60.113 60.113 62.177 -2.064 RESID 59 (F): CB 36.960 36.960 38.060 -1.100 RESID 59 (F): H 8.201 8.201 8.503 -0.302 RESID 60 (N): N 115.695 115.695 117.732 -2.037 RESID 60 (N): HA 3.919 3.919 4.120 -0.201 RESID 60 (N): C 176.670 176.670 176.698 -0.028 RESID 60 (N): CA 56.756 56.756 56.096 0.660 RESID 60 (N): CB 39.318 39.318 38.459 0.859 RESID 60 (N): H 7.666 7.666 7.636 0.030 RESID 61 (T): N 115.110 115.110 113.883 1.227 RESID 61 (T): HA 3.733 3.733 3.997 -0.264 RESID 61 (T): CA 66.319 66.319 65.123 1.196 RESID 61 (T): CB 69.174 69.174 69.044 0.130 RESID 61 (T): H 7.782 7.782 7.981 -0.199 RESID 62 (L): N 121.559 121.559 123.037 -1.478 RESID 62 (L): HA 3.489 3.489 3.825 -0.336 RESID 62 (L): C 176.600 176.600 178.248 -1.648 RESID 62 (L): CA 57.965 57.965 58.121 -0.156 RESID 62 (L): CB 42.335 42.335 40.888 1.447 RESID 62 (L): H 8.362 8.362 8.229 0.133 RESID 63 (Q): N 109.150 109.150 114.923 -5.773 RESID 63 (Q): HA 2.077 2.077 3.635 -1.558 RESID 63 (Q): C 175.194 175.194 176.918 -1.724 RESID 63 (Q): CA 56.266 56.266 57.359 -1.093 RESID 63 (Q): CB 25.694 25.694 27.811 -2.117 RESID 63 (Q): H 6.458 6.458 7.309 -0.851 RESID 64 (R): N 116.029 116.029 118.026 -1.997 RESID 64 (R): HA 4.098 4.098 4.251 -0.153 RESID 64 (R): C 176.459 176.459 176.500 -0.041 RESID 64 (R): CA 56.143 56.143 56.289 -0.146 RESID 64 (R): CB 30.584 30.584 30.884 -0.300 RESID 64 (R): H 6.596 6.596 7.140 -0.544 RESID 65 (R): N 120.422 120.422 120.535 -0.113 RESID 65 (R): HA 4.834 4.834 4.747 0.087 RESID 65 (R): C 173.436 173.436 174.337 -0.901 RESID 65 (R): CA 51.545 51.545 52.315 -0.770 RESID 65 (R): CB 28.996 28.996 29.276 -0.280 RESID 65 (R): H 7.932 7.932 7.709 0.223 RESID 66 (P): HA 4.574 4.574 4.389 0.185 RESID 66 (P): CB 32.059 32.059 31.084 0.975 RESID 67 (G): N 111.953 111.953 113.768 -1.815 RESID 67 (G): C 177.057 177.057 174.866 2.191 RESID 67 (G): CA 46.307 46.307 44.811 1.496 RESID 67 (G): H 9.198 9.198 8.146 1.052 RESID 68 (W): N 117.467 117.467 118.334 -0.867 RESID 68 (W): HA 4.342 4.342 5.072 -0.730 RESID 68 (W): C 177.690 177.690 175.999 1.691 RESID 68 (W): CA 60.116 60.116 57.397 2.719 RESID 68 (W): CB 29.190 29.190 29.186 0.004 RESID 68 (W): H 7.647 7.647 8.204 -0.557 RESID 69 (V): N 121.482 121.482 119.559 1.923 RESID 69 (V): HA 2.637 2.637 3.163 -0.526 RESID 69 (V): C 177.993 177.993 177.532 0.461 RESID 69 (V): CA 67.466 67.466 65.679 1.787 RESID 69 (V): CB 30.026 30.026 30.005 0.021 RESID 69 (V): H 6.666 6.666 7.465 -0.799 RESID 70 (E): N 116.350 116.350 118.711 -2.361 RESID 70 (E): HA 3.825 3.825 3.859 -0.034 RESID 70 (E): C 180.362 180.362 178.980 1.382 RESID 70 (E): CA 59.221 59.221 59.505 -0.284 RESID 70 (E): CB 27.305 27.305 29.068 -1.763 RESID 70 (E): H 7.410 7.410 8.611 -1.201 RESID 71 (Y): N 116.750 116.750 118.072 -1.322 RESID 71 (Y): HA 4.450 4.450 4.399 0.051 RESID 71 (Y): C 178.411 178.411 178.025 0.386 RESID 71 (Y): CA 61.602 61.602 60.581 1.021 RESID 71 (Y): CB 38.355 38.355 38.628 -0.273 RESID 71 (Y): H 7.159 7.159 7.424 -0.265 RESID 72 (F): N 121.610 121.610 121.817 -0.207 RESID 72 (F): HA 4.502 4.502 4.237 0.265 RESID 72 (F): CA 60.820 60.820 61.473 -0.653 RESID 72 (F): CB 40.049 40.049 39.185 0.864 RESID 72 (F): H 9.007 9.007 8.464 0.543 RESID 73 (I): N 119.200 119.200 118.828 0.372 RESID 73 (I): HA 3.180 3.180 3.418 -0.238 RESID 73 (I): C 177.620 177.620 177.545 0.075 RESID 73 (I): CA 67.197 67.197 65.456 1.741 RESID 73 (I): CB 39.023 39.023 37.486 1.537 RESID 73 (I): H 8.644 8.644 8.705 -0.061 RESID 74 (A): N 119.624 119.624 121.156 -1.532 RESID 74 (A): HA 3.954 3.954 4.034 -0.080 RESID 74 (A): C 181.030 181.030 179.285 1.745 RESID 74 (A): CA 55.411 55.411 54.837 0.574 RESID 74 (A): CB 18.136 18.136 17.818 0.318 RESID 74 (A): H 7.476 7.476 7.572 -0.096 RESID 75 (A): N 123.625 123.625 122.882 0.743 RESID 75 (A): HA 3.838 3.838 3.786 0.052 RESID 75 (A): C 179.272 179.272 179.503 -0.231 RESID 75 (A): CA 55.102 55.102 54.720 0.382 RESID 75 (A): CB 19.593 19.593 18.344 1.249 RESID 75 (A): H 8.524 8.524 7.585 0.939 RESID 76 (L): N 118.114 118.114 120.193 -2.079 RESID 76 (L): HA 3.672 3.672 4.067 -0.395 RESID 76 (L): C 180.001 180.001 179.154 0.847 RESID 76 (L): CA 58.256 58.256 56.662 1.594 RESID 76 (L): CB 41.619 41.619 40.089 1.530 RESID 76 (L): H 8.153 8.153 7.553 0.600 RESID 77 (R): N 117.830 117.830 119.639 -1.809 RESID 77 (R): HA 3.447 3.447 3.969 -0.522 RESID 77 (R): C 180.889 180.889 179.420 1.469 RESID 77 (R): CA 61.066 61.066 59.096 1.970 RESID 77 (R): CB 29.197 29.197 29.611 -0.414 RESID 77 (R): H 7.945 7.945 8.502 -0.557 RESID 78 (G): N 110.202 110.202 108.074 2.128 RESID 78 (G): C 174.807 174.807 175.471 -0.664 RESID 78 (G): CA 46.560 46.560 46.602 -0.042 RESID 78 (G): H 8.269 8.269 8.323 -0.054 RESID 79 (C): N 115.567 115.567 117.519 -1.952 RESID 79 (C): HA 4.389 4.389 4.411 -0.022 RESID 79 (C): C 173.025 173.025 174.863 -1.838 RESID 79 (C): CA 59.957 59.957 57.703 2.254 RESID 79 (C): CB 27.805 27.805 28.078 -0.273 RESID 79 (C): H 7.132 7.132 7.554 -0.422 RESID 80 (E): N 111.759 111.759 115.977 -4.218 RESID 80 (E): HA 3.733 3.733 3.928 -0.195 RESID 80 (E): C 175.827 175.827 175.274 0.553 RESID 80 (E): CA 57.467 57.467 57.408 0.059 RESID 80 (E): CB 24.717 24.717 26.992 -2.275 RESID 80 (E): H 7.772 7.772 7.957 -0.185 RESID 81 (L): N 124.692 124.692 121.037 3.655 RESID 81 (L): HA 4.691 4.691 4.467 0.224 RESID 81 (L): CA 52.955 52.955 53.878 -0.923 RESID 81 (L): CB 39.391 39.391 40.242 -0.852 RESID 81 (L): H 8.167 8.167 8.421 -0.254 RESID 82 (V): N 118.320 118.320 123.124 -4.804 RESID 82 (V): HA 3.177 3.177 3.512 -0.335 RESID 82 (V): CA 66.710 66.710 67.514 -0.804 RESID 82 (V): CB 31.948 31.948 31.865 0.083 RESID 82 (V): H 7.141 7.141 7.535 -0.394 RESID 83 (D): N 118.733 118.733 118.406 0.327 RESID 83 (D): HA 4.332 4.332 4.390 -0.058 RESID 83 (D): C 178.674 178.674 178.502 0.172 RESID 83 (D): CA 56.443 56.443 57.475 -1.032 RESID 83 (D): CB 36.829 36.829 40.325 -3.496 RESID 83 (D): H 8.385 8.385 8.834 -0.449 RESID 84 (L): N 121.026 121.026 120.997 0.029 RESID 84 (L): HA 3.979 3.979 4.168 -0.189 RESID 84 (L): C 178.796 178.796 178.877 -0.081 RESID 84 (L): CA 57.522 57.522 57.647 -0.125 RESID 84 (L): CB 42.495 42.495 41.830 0.665 RESID 84 (L): H 7.770 7.770 7.700 0.070 RESID 85 (A): N 121.525 121.525 122.463 -0.938 RESID 85 (A): HA 3.661 3.661 3.879 -0.218 RESID 85 (A): C 179.322 179.322 179.162 0.160 RESID 85 (A): CA 55.841 55.841 55.320 0.521 RESID 85 (A): CB 18.927 18.927 18.064 0.863 RESID 85 (A): H 8.126 8.126 8.360 -0.234 RESID 86 (D): N 115.349 115.349 118.297 -2.948 RESID 86 (D): HA 4.273 4.273 4.313 -0.040 RESID 86 (D): C 178.463 178.463 178.301 0.162 RESID 86 (D): CA 55.711 55.711 57.684 -1.973 RESID 86 (D): CB 37.162 37.162 41.070 -3.908 RESID 86 (D): H 8.410 8.410 8.497 -0.087 RESID 87 (E): N 122.529 122.529 120.078 2.451 RESID 87 (E): HA 4.036 4.036 4.045 -0.009 RESID 87 (E): C 178.508 178.508 178.965 -0.457 RESID 87 (E): CA 59.354 59.354 59.520 -0.166 RESID 87 (E): CB 28.273 28.273 29.874 -1.601 RESID 87 (E): H 8.012 8.012 7.686 0.326 RESID 88 (V): N 119.148 119.148 120.534 -1.386 RESID 88 (V): HA 3.330 3.330 3.692 -0.362 RESID 88 (V): C 177.240 177.240 177.947 -0.707 RESID 88 (V): CA 67.249 67.249 66.238 1.011 RESID 88 (V): CB 31.529 31.529 31.688 -0.159 RESID 88 (V): H 8.291 8.291 7.884 0.407 RESID 89 (A): N 120.709 120.709 121.536 -0.827 RESID 89 (A): HA 3.915 3.915 4.032 -0.117 RESID 89 (A): C 180.186 180.186 179.627 0.559 RESID 89 (A): CA 56.059 56.059 55.376 0.683 RESID 89 (A): CB 18.235 18.235 17.970 0.265 RESID 89 (A): H 8.548 8.548 8.490 0.058 RESID 90 (S): N 113.035 113.035 114.377 -1.342 RESID 90 (S): HA 4.047 4.047 4.576 -0.529 RESID 90 (S): C 177.564 177.564 176.482 1.082 RESID 90 (S): CA 61.771 61.771 61.223 0.548 RESID 90 (S): CB 62.907 62.907 63.370 -0.463 RESID 90 (S): H 7.969 7.969 7.939 0.030 RESID 91 (V): N 123.417 123.417 120.446 2.971 RESID 91 (V): HA 3.347 3.347 3.748 -0.401 RESID 91 (V): C 178.428 178.428 178.329 0.099 RESID 91 (V): CA 66.129 66.129 65.741 0.388 RESID 91 (V): CB 31.771 31.771 31.471 0.299 RESID 91 (V): H 7.713 7.713 7.711 0.002 RESID 92 (Y): N 121.458 121.458 120.701 0.757 RESID 92 (Y): HA 4.191 4.191 4.355 -0.164 RESID 92 (Y): CA 60.994 60.994 60.396 0.598 RESID 92 (Y): CB 38.985 38.985 38.519 0.466 RESID 92 (Y): H 8.395 8.395 8.501 -0.106 RESID 93 (Q): N 115.549 115.549 116.621 -1.072 RESID 93 (Q): HA 3.711 3.711 4.019 -0.308 RESID 93 (Q): CA 58.094 58.094 57.577 0.517 RESID 93 (Q): CB 28.298 28.298 28.164 0.134 RESID 93 (Q): H 8.167 8.167 7.976 0.191 RESID 94 (S): N 115.923 115.923 114.687 1.236 RESID 94 (S): HA 4.096 4.096 4.274 -0.178 RESID 94 (S): CA 60.971 60.971 58.178 2.793 RESID 94 (S): CB 62.635 62.635 63.938 -1.303 RESID 94 (S): H 7.642 7.642 7.695 -0.053 RESID 95 (Y): N 119.565 119.565 120.950 -1.385 RESID 95 (Y): HA 4.759 4.759 4.604 0.155 RESID 95 (Y): C 175.334 175.334 173.951 1.383 RESID 95 (Y): CA 57.698 57.698 56.640 1.058 RESID 95 (Y): CB 39.319 39.319 38.931 0.388 RESID 95 (Y): H 7.069 7.069 7.076 -0.007 RESID 96 (Q): N 119.872 119.872 119.707 0.165 RESID 96 (Q): HA 4.365 4.365 4.032 0.333 RESID 96 (Q): C 173.612 173.612 173.730 -0.118 RESID 96 (Q): CA 54.336 54.336 55.913 -1.577 RESID 96 (Q): CB 28.494 28.494 27.605 0.889 RESID 96 (Q): H 7.409 7.409 8.491 -1.082 RESID 97 (P): HA 4.318 4.318 4.138 0.180 RESID 97 (P): CA 63.014 63.014 63.767 -0.752 RESID 97 (P): CB 32.098 32.098 32.172 -0.074 RESID 98 (R): N 121.759 121.759 115.976 5.783 RESID 98 (R): HA 4.342 4.342 4.602 -0.260 RESID 98 (R): C 176.848 176.848 174.693 2.155 RESID 98 (R): CA 56.221 56.221 53.521 2.700 RESID 98 (R): CB 31.087 31.087 32.339 -1.252 RESID 98 (R): H 8.423 8.423 7.222 1.201 RESID 99 (T): N 115.292 115.292 118.620 -3.328 RESID 99 (T): HA 4.323 4.323 4.354 -0.031 RESID 99 (T): C 174.350 174.350 174.269 0.081 RESID 99 (T): CA 61.906 61.906 64.470 -2.564 RESID 99 (T): CB 70.180 70.180 69.066 1.114 RESID 99 (T): H 8.179 8.179 8.378 -0.199 N HA C CA CB H RESID 1 (M): 1.818 -0.027 1.049 2.712 -3.218 1.050 RESID 2 (P): ----- -0.210 ----- ----- 1.037 ----- RESID 3 (F): -4.157 -0.277 ----- 1.503 -1.300 -1.428 RESID 4 (A): -1.496 -0.242 2.698 -0.149 0.836 -0.374 RESID 5 (E): 0.617 -0.073 -0.272 0.489 0.028 -0.340 RESID 6 (D): 1.734 ----- 0.883 -0.502 -1.575 -0.163 RESID 7 (K): -0.683 -0.180 0.900 -0.033 0.405 0.389 RESID 8 (T): 2.218 -0.020 ----- 1.780 -1.304 -0.001 RESID 9 (Y): -0.061 0.055 -0.591 -0.390 -0.672 0.082 RESID 10 (K): -0.142 -0.196 0.098 1.335 -0.231 -0.264 RESID 11 (Y): -0.846 -0.158 0.217 0.851 -0.439 0.051 RESID 12 (I): 2.828 -0.826 -0.187 2.509 1.404 -0.347 RESID 13 (C): -2.874 -0.071 2.558 3.263 0.286 -0.061 RESID 14 (R): -0.096 -0.092 -0.249 0.547 -0.096 0.189 RESID 15 (N): 1.161 0.229 ----- -0.000 0.839 -0.089 RESID 16 (F): 1.131 0.007 1.269 2.155 1.399 -0.413 RESID 17 (S): -0.940 0.119 -0.323 0.497 -0.094 0.291 RESID 18 (N): -2.701 -0.128 -1.128 -0.651 -0.786 -0.205 RESID 19 (F): 0.766 -0.252 -0.154 0.297 1.165 0.667 RESID 20 (C): -4.372 -0.351 -0.034 3.804 -0.861 -0.489 RESID 21 (N): -2.767 -0.085 1.753 0.390 -0.576 0.736 RESID 22 (V): 2.912 -0.674 0.200 3.692 -3.024 -0.260 RESID 23 (D): 6.682 ----- ----- -1.813 -3.280 0.199 RESID 24 (V): 10.956 -1.110 -0.574 3.051 -2.142 0.967 RESID 25 (V): -2.667 -0.488 0.550 1.344 -0.133 0.053 RESID 26 (E): -1.442 -0.309 0.541 -0.313 -0.894 -1.918 RESID 27 (I): -5.144 0.336 ----- -0.336 0.437 0.110 RESID 28 (L): 0.219 -0.224 -0.469 -0.957 0.521 -0.901 RESID 29 (P): ----- -0.139 ----- ----- 0.521 ----- RESID 30 (Y): -3.099 -0.105 -0.566 -1.448 -1.025 -0.095 RESID 31 (L): -0.973 0.057 -1.592 0.041 -0.547 -0.052 RESID 32 (P): ----- -0.157 ----- ----- 0.080 ----- RESID 33 (C): -4.466 -0.039 0.058 -1.377 0.848 -1.398 RESID 34 (L): 2.917 0.125 0.024 -0.183 -0.876 0.254 RESID 35 (T): 1.670 -0.155 -0.225 0.441 1.096 0.378 RESID 36 (A): -4.806 -0.031 0.434 0.802 -0.886 -0.006 RESID 37 (R): -0.573 -0.065 0.769 -0.172 0.097 -0.490 RESID 38 (D): 0.193 -0.234 0.431 0.321 0.124 0.012 RESID 39 (Q): 0.081 -0.361 0.160 1.930 -0.955 0.436 RESID 40 (D): -2.902 -0.085 0.155 -1.220 -2.953 0.142 RESID 41 (R): 2.020 -0.057 0.830 1.175 0.580 0.246 RESID 42 (L): 0.165 -0.046 0.016 0.228 0.613 0.659 RESID 43 (R): -0.207 -0.202 0.787 1.178 0.008 -0.334 RESID 44 (A): -0.208 0.015 1.223 -0.259 0.051 -0.728 RESID 45 (T): -0.798 -0.137 ----- -0.248 0.418 -0.124 RESID 46 (C): 2.788 -0.596 1.574 1.069 -0.272 -0.476 RESID 47 (T): 0.297 -0.323 ----- 0.396 0.207 0.100 RESID 48 (L): -0.768 0.041 ----- 0.260 1.372 -0.763 RESID 49 (S): -0.011 0.123 0.252 0.113 -0.011 0.404 RESID 50 (G): 2.402 ----- 2.330 0.030 ----- 0.310 RESID 51 (N): 1.355 -0.393 -0.710 3.616 3.166 0.108 RESID 52 (R): -1.299 -0.003 1.518 1.086 0.387 0.128 RESID 53 (D): -0.230 -0.071 1.014 -1.441 -1.822 0.295 RESID 54 (T): -1.563 -0.643 ----- 1.435 -1.850 0.324 RESID 55 (L): 4.359 -0.610 -0.975 -0.381 0.409 -0.068 RESID 56 (W): -3.223 -0.426 1.228 0.305 -0.145 -0.146 RESID 57 (H): -0.875 -0.044 -0.226 -0.432 -2.046 -0.072 RESID 58 (L): 0.714 -0.216 -0.182 0.830 -0.793 0.454 RESID 59 (F): 1.540 0.196 -0.859 -2.064 -1.100 -0.302 RESID 60 (N): -2.037 -0.201 -0.028 0.660 0.859 0.030 RESID 61 (T): 1.227 -0.264 ----- 1.196 0.130 -0.199 RESID 62 (L): -1.478 -0.336 -1.648 -0.156 1.447 0.133 RESID 63 (Q): -5.773 -1.558 -1.724 -1.093 -2.117 -0.851 RESID 64 (R): -1.997 -0.153 -0.041 -0.146 -0.300 -0.544 RESID 65 (R): -0.113 0.087 -0.901 -0.770 -0.280 0.223 RESID 66 (P): ----- 0.185 ----- ----- 0.975 ----- RESID 67 (G): -1.815 ----- 2.191 1.496 ----- 1.052 RESID 68 (W): -0.867 -0.730 1.691 2.719 0.004 -0.557 RESID 69 (V): 1.923 -0.526 0.461 1.787 0.021 -0.799 RESID 70 (E): -2.361 -0.034 1.382 -0.284 -1.763 -1.201 RESID 71 (Y): -1.322 0.051 0.386 1.021 -0.273 -0.265 RESID 72 (F): -0.207 0.265 ----- -0.653 0.864 0.543 RESID 73 (I): 0.372 -0.238 0.075 1.741 1.537 -0.061 RESID 74 (A): -1.532 -0.080 1.745 0.574 0.318 -0.096 RESID 75 (A): 0.743 0.052 -0.231 0.382 1.249 0.939 RESID 76 (L): -2.079 -0.395 0.847 1.594 1.530 0.600 RESID 77 (R): -1.809 -0.522 1.469 1.970 -0.414 -0.557 RESID 78 (G): 2.128 ----- -0.664 -0.042 ----- -0.054 RESID 79 (C): -1.952 -0.022 -1.838 2.254 -0.273 -0.422 RESID 80 (E): -4.218 -0.195 0.553 0.059 -2.275 -0.185 RESID 81 (L): 3.655 0.224 ----- -0.923 -0.852 -0.254 RESID 82 (V): -4.804 -0.335 ----- -0.804 0.083 -0.394 RESID 83 (D): 0.327 -0.058 0.172 -1.032 -3.496 -0.449 RESID 84 (L): 0.029 -0.189 -0.081 -0.125 0.665 0.070 RESID 85 (A): -0.938 -0.218 0.160 0.521 0.863 -0.234 RESID 86 (D): -2.948 -0.040 0.162 -1.973 -3.908 -0.087 RESID 87 (E): 2.451 -0.009 -0.457 -0.166 -1.601 0.326 RESID 88 (V): -1.386 -0.362 -0.707 1.011 -0.159 0.407 RESID 89 (A): -0.827 -0.117 0.559 0.683 0.265 0.058 RESID 90 (S): -1.342 -0.529 1.082 0.548 -0.463 0.030 RESID 91 (V): 2.971 -0.401 0.099 0.388 0.299 0.002 RESID 92 (Y): 0.757 -0.164 ----- 0.598 0.466 -0.106 RESID 93 (Q): -1.072 -0.308 ----- 0.517 0.134 0.191 RESID 94 (S): 1.236 -0.178 ----- 2.793 -1.303 -0.053 RESID 95 (Y): -1.385 0.155 1.383 1.058 0.388 -0.007 RESID 96 (Q): 0.165 0.333 -0.118 -1.577 0.889 -1.082 RESID 97 (P): ----- 0.180 ----- -0.752 -0.074 ----- RESID 98 (R): 5.783 -0.260 2.155 2.700 -1.252 1.201 RESID 99 (T): -3.328 -0.031 0.081 -2.564 1.114 -0.199 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 95 Average Difference: 0.281 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 101 Average Difference: 0.169 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 79 Average Difference: -0.321 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 96 Average Difference: -0.483 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 97 Average Difference: 0.247 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 95 Average Difference: 0.064 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 118.912 -3.219 RESID 0 (S): HA 4.531 4.531 4.564 -0.033 RESID 0 (S): C 174.557 174.557 174.712 -0.155 RESID 0 (S): CA 58.478 58.478 59.747 -1.269 RESID 0 (S): CB 64.380 64.380 64.007 0.373 RESID 0 (S): H 8.631 8.631 8.775 -0.144 RESID 1 (M): N 123.111 123.111 121.015 2.096 RESID 1 (M): HA 4.728 4.728 4.804 -0.076 RESID 1 (M): C 174.846 174.846 173.421 1.425 RESID 1 (M): CA 55.655 55.655 53.538 2.117 RESID 1 (M): CB 32.035 32.035 34.299 -2.264 RESID 1 (M): H 8.641 8.641 7.866 0.775 RESID 2 (P): HA 4.477 4.477 4.771 -0.294 RESID 2 (P): CB 32.000 32.000 31.275 0.725 RESID 3 (F): N 121.126 121.126 125.796 -4.670 RESID 3 (F): HA 4.366 4.366 4.602 -0.236 RESID 3 (F): CA 60.862 60.862 59.132 1.730 RESID 3 (F): CB 39.368 39.368 40.544 -1.176 RESID 3 (F): H 8.177 8.177 9.605 -1.428 RESID 4 (A): N 121.170 121.170 122.980 -1.810 RESID 4 (A): HA 3.835 3.835 3.709 0.126 RESID 4 (A): C 181.522 181.522 178.620 2.902 RESID 4 (A): CA 55.454 55.454 55.698 -0.244 RESID 4 (A): CB 19.436 19.436 18.391 1.045 RESID 4 (A): H 8.444 8.444 8.934 -0.490 RESID 5 (E): N 118.932 118.932 117.756 1.176 RESID 5 (E): HA 3.855 3.855 3.969 -0.114 RESID 5 (E): C 177.971 177.971 178.184 -0.213 RESID 5 (E): CA 60.631 60.631 60.150 0.481 RESID 5 (E): CB 28.761 28.761 28.863 -0.102 RESID 5 (E): H 8.454 8.454 8.653 -0.199 RESID 6 (D): N 120.471 120.471 119.210 1.261 RESID 6 (D): C 178.885 178.885 178.101 0.784 RESID 6 (D): CA 57.072 57.072 57.325 -0.253 RESID 6 (D): CB 39.132 39.132 40.767 -1.635 RESID 6 (D): H 8.316 8.316 8.113 0.203 RESID 7 (K): N 118.335 118.335 119.025 -0.690 RESID 7 (K): HA 3.690 3.690 3.758 -0.068 RESID 7 (K): C 180.080 180.080 179.038 1.042 RESID 7 (K): CA 58.720 58.720 58.769 -0.049 RESID 7 (K): CB 31.794 31.794 31.132 0.662 RESID 7 (K): H 8.249 8.249 8.173 0.076 RESID 8 (T): N 119.222 119.222 117.093 2.129 RESID 8 (T): HA 3.975 3.975 4.046 -0.071 RESID 8 (T): CA 68.453 68.453 66.900 1.553 RESID 8 (T): CB 67.387 67.387 68.825 -1.438 RESID 8 (T): H 7.897 7.897 7.856 0.041 RESID 9 (Y): N 123.054 123.054 122.619 0.435 RESID 9 (Y): HA 4.253 4.253 3.986 0.267 RESID 9 (Y): C 177.441 177.441 177.535 -0.094 RESID 9 (Y): CA 61.898 61.898 61.997 -0.099 RESID 9 (Y): CB 37.849 37.849 38.321 -0.472 RESID 9 (Y): H 8.605 8.605 8.015 0.590 RESID 10 (K): N 118.366 118.366 118.222 0.144 RESID 10 (K): HA 3.594 3.594 3.724 -0.131 RESID 10 (K): C 178.885 178.885 178.618 0.267 RESID 10 (K): CA 60.044 60.044 59.279 0.765 RESID 10 (K): CB 32.045 32.045 32.211 -0.166 RESID 10 (K): H 8.066 8.066 8.014 0.052 RESID 11 (Y): N 120.539 120.539 119.654 0.885 RESID 11 (Y): HA 3.990 3.990 4.194 -0.204 RESID 11 (Y): C 178.233 178.233 177.920 0.313 RESID 11 (Y): CA 62.528 62.528 61.575 0.953 RESID 11 (Y): CB 38.363 38.363 39.054 -0.691 RESID 11 (Y): H 7.875 7.875 7.770 0.105 RESID 12 (I): N 121.893 121.893 119.076 2.817 RESID 12 (I): HA 3.096 3.096 3.844 -0.748 RESID 12 (I): C 177.015 177.015 178.005 -0.990 RESID 12 (I): CA 65.763 65.763 63.201 2.562 RESID 12 (I): CB 37.552 37.552 35.764 1.788 RESID 12 (I): H 8.154 8.154 8.516 -0.362 RESID 13 (C): N 113.894 113.894 117.893 -3.999 RESID 13 (C): HA 3.887 3.887 3.930 -0.043 RESID 13 (C): C 178.288 178.288 176.434 1.854 RESID 13 (C): CA 64.337 64.337 62.532 1.805 RESID 13 (C): CB 27.005 27.005 26.741 0.265 RESID 13 (C): H 7.551 7.551 7.547 0.004 RESID 14 (R): N 119.228 119.228 120.285 -1.057 RESID 14 (R): HA 4.070 4.070 4.277 -0.207 RESID 14 (R): C 177.127 177.127 175.969 1.158 RESID 14 (R): CA 58.494 58.494 57.611 0.883 RESID 14 (R): CB 30.422 30.422 29.878 0.544 RESID 14 (R): H 7.991 7.991 7.937 0.054 RESID 15 (N): N 117.367 117.367 115.111 2.256 RESID 15 (N): HA 4.969 4.969 4.935 0.034 RESID 15 (N): CA 52.763 52.763 52.400 0.363 RESID 15 (N): CB 38.585 38.585 39.301 -0.716 RESID 15 (N): H 7.643 7.643 7.934 -0.291 RESID 16 (F): N 122.356 122.356 122.860 -0.504 RESID 16 (F): HA 4.216 4.216 4.211 0.005 RESID 16 (F): C 178.084 178.084 177.009 1.075 RESID 16 (F): CA 63.177 63.177 61.835 1.342 RESID 16 (F): CB 40.589 40.589 39.429 1.160 RESID 16 (F): H 6.992 6.992 7.402 -0.410 RESID 17 (S): N 112.937 112.937 114.004 -1.067 RESID 17 (S): HA 4.199 4.199 4.060 0.139 RESID 17 (S): C 176.726 176.726 176.737 -0.011 RESID 17 (S): CA 62.052 62.052 61.050 1.002 RESID 17 (S): CB 62.552 62.552 62.948 -0.396 RESID 17 (S): H 8.840 8.840 8.718 0.122 RESID 18 (N): N 118.809 118.809 121.905 -3.096 RESID 18 (N): HA 4.358 4.358 4.583 -0.225 RESID 18 (N): C 175.967 175.967 177.416 -1.449 RESID 18 (N): CA 54.910 54.910 55.525 -0.615 RESID 18 (N): CB 37.828 37.828 38.172 -0.344 RESID 18 (N): H 8.130 8.130 8.011 0.119 RESID 19 (F): N 115.750 115.750 119.456 -3.706 RESID 19 (F): HA 4.285 4.285 4.567 -0.282 RESID 19 (F): C 175.370 175.370 176.866 -1.496 RESID 19 (F): CA 58.862 58.862 60.165 -1.303 RESID 19 (F): CB 39.878 39.878 38.921 0.957 RESID 19 (F): H 8.062 8.062 7.937 0.125 RESID 20 (C): N 113.958 113.958 116.315 -2.357 RESID 20 (C): HA 3.943 3.943 4.227 -0.284 RESID 20 (C): C 173.823 173.823 174.979 -1.156 RESID 20 (C): CA 61.788 61.788 60.136 1.651 RESID 20 (C): CB 27.383 27.383 26.455 0.928 RESID 20 (C): H 6.850 6.850 7.561 -0.711 RESID 21 (N): N 116.691 116.691 117.678 -0.987 RESID 21 (N): HA 4.744 4.744 4.601 0.143 RESID 21 (N): C 175.299 175.299 175.318 -0.019 RESID 21 (N): CA 53.290 53.290 54.102 -0.812 RESID 21 (N): CB 38.313 38.313 39.628 -1.315 RESID 21 (N): H 8.251 8.251 7.494 0.757 RESID 22 (V): N 122.431 122.431 119.603 2.828 RESID 22 (V): HA 3.550 3.550 3.993 -0.443 RESID 22 (V): C 174.034 174.034 174.073 -0.039 RESID 22 (V): CA 63.937 63.937 61.897 2.040 RESID 22 (V): CB 31.523 31.523 32.866 -1.343 RESID 22 (V): H 7.573 7.573 7.427 0.146 RESID 23 (D): N 127.219 127.219 124.840 2.379 RESID 23 (D): CA 52.186 52.186 53.422 -1.236 RESID 23 (D): CB 38.793 38.793 41.335 -2.542 RESID 23 (D): H 8.687 8.687 8.566 0.121 RESID 24 (V): N 127.835 127.835 123.776 4.059 RESID 24 (V): HA 3.293 3.293 3.971 -0.678 RESID 24 (V): C 176.867 176.867 177.336 -0.469 RESID 24 (V): CA 67.163 67.163 63.839 3.324 RESID 24 (V): CB 32.015 32.015 32.168 -0.153 RESID 24 (V): H 9.409 9.409 8.695 0.714 RESID 25 (V): N 114.324 114.324 113.839 0.485 RESID 25 (V): HA 3.519 3.519 3.967 -0.448 RESID 25 (V): C 178.006 178.006 176.680 1.326 RESID 25 (V): CA 66.688 66.688 65.003 1.685 RESID 25 (V): CB 31.532 31.532 31.817 -0.285 RESID 25 (V): H 8.038 8.038 7.879 0.159 RESID 26 (E): N 117.009 117.009 117.788 -0.779 RESID 26 (E): HA 4.091 4.091 4.302 -0.211 RESID 26 (E): C 177.303 177.303 177.164 0.139 RESID 26 (E): CA 57.432 57.432 57.625 -0.193 RESID 26 (E): CB 28.965 28.965 29.838 -0.873 RESID 26 (E): H 7.220 7.220 8.027 -0.807 RESID 27 (I): N 114.080 114.080 118.338 -4.258 RESID 27 (I): HA 4.361 4.361 4.080 0.281 RESID 27 (I): CA 62.732 62.732 63.150 -0.418 RESID 27 (I): CB 39.591 39.591 38.764 0.827 RESID 27 (I): H 7.647 7.647 7.275 0.372 RESID 28 (L): N 121.867 121.867 121.518 0.349 RESID 28 (L): HA 3.937 3.937 4.450 -0.513 RESID 28 (L): C 175.756 175.756 177.248 -1.492 RESID 28 (L): CA 59.967 59.967 59.893 0.074 RESID 28 (L): CB 39.513 39.513 39.132 0.381 RESID 28 (L): H 7.434 7.434 7.535 -0.101 RESID 29 (P): HA 4.210 4.210 4.321 -0.111 RESID 29 (P): CB 31.310 31.310 31.050 0.260 RESID 30 (Y): N 113.832 113.832 116.806 -2.974 RESID 30 (Y): HA 4.502 4.502 4.543 -0.041 RESID 30 (Y): C 174.386 174.386 175.016 -0.630 RESID 30 (Y): CA 57.694 57.694 59.801 -2.107 RESID 30 (Y): CB 39.099 39.099 39.483 -0.384 RESID 30 (Y): H 7.628 7.628 7.798 -0.170 RESID 31 (L): N 118.331 118.331 119.228 -0.897 RESID 31 (L): HA 4.877 4.877 4.869 0.008 RESID 31 (L): C 173.849 173.849 175.312 -1.463 RESID 31 (L): CA 51.692 51.692 51.999 -0.307 RESID 31 (L): CB 42.802 42.802 42.086 0.716 RESID 31 (L): H 7.619 7.619 7.361 0.258 RESID 32 (P): HA 4.355 4.355 4.690 -0.335 RESID 32 (P): CB 31.410 31.410 31.701 -0.291 RESID 33 (C): N 110.978 110.978 113.795 -2.817 RESID 33 (C): HA 4.341 4.341 4.251 0.090 RESID 33 (C): C 174.139 174.139 174.537 -0.398 RESID 33 (C): CA 56.212 56.212 57.840 -1.627 RESID 33 (C): CB 28.922 28.922 27.413 1.509 RESID 33 (C): H 6.414 6.414 7.391 -0.977 RESID 34 (L): N 123.111 123.111 122.697 0.414 RESID 34 (L): HA 4.606 4.606 4.437 0.169 RESID 34 (L): C 176.646 176.646 176.337 0.309 RESID 34 (L): CA 53.891 53.891 53.841 0.050 RESID 34 (L): CB 42.691 42.691 43.514 -0.823 RESID 34 (L): H 7.550 7.550 7.194 0.356 RESID 35 (T): N 113.831 113.831 115.425 -1.594 RESID 35 (T): HA 4.205 4.205 4.221 -0.016 RESID 35 (T): C 175.324 175.324 175.871 -0.547 RESID 35 (T): CA 61.200 61.200 61.891 -0.691 RESID 35 (T): CB 71.318 71.318 69.527 1.791 RESID 35 (T): H 8.586 8.586 8.061 0.525 RESID 36 (A): N 124.128 124.128 127.528 -3.400 RESID 36 (A): HA 3.924 3.924 4.005 -0.081 RESID 36 (A): C 180.397 180.397 179.803 0.594 RESID 36 (A): CA 55.920 55.920 55.574 0.346 RESID 36 (A): CB 17.803 17.803 18.573 -0.770 RESID 36 (A): H 8.836 8.836 8.717 0.119 RESID 37 (R): N 116.793 116.793 118.949 -2.156 RESID 37 (R): HA 3.986 3.986 4.165 -0.179 RESID 37 (R): C 179.272 179.272 177.883 1.389 RESID 37 (R): CA 59.232 59.232 58.523 0.709 RESID 37 (R): CB 29.905 29.905 29.021 0.884 RESID 37 (R): H 8.060 8.060 8.680 -0.620 RESID 38 (D): N 120.030 120.030 117.610 2.420 RESID 38 (D): HA 4.248 4.248 4.382 -0.134 RESID 38 (D): C 178.885 178.885 178.059 0.826 RESID 38 (D): CA 57.187 57.187 57.744 -0.557 RESID 38 (D): CB 40.933 40.933 40.210 0.723 RESID 38 (D): H 7.782 7.782 8.507 -0.725 RESID 39 (Q): N 118.223 118.223 117.244 0.979 RESID 39 (Q): HA 3.665 3.665 4.245 -0.580 RESID 39 (Q): C 178.041 178.041 178.164 -0.123 RESID 39 (Q): CA 60.601 60.601 57.901 2.700 RESID 39 (Q): CB 27.797 27.797 28.919 -1.123 RESID 39 (Q): H 8.476 8.476 7.550 0.926 RESID 40 (D): N 117.908 117.908 121.120 -3.212 RESID 40 (D): HA 4.253 4.253 4.360 -0.107 RESID 40 (D): C 178.639 178.639 178.318 0.321 RESID 40 (D): CA 56.400 56.400 57.392 -0.992 RESID 40 (D): CB 38.028 38.028 41.032 -3.004 RESID 40 (D): H 8.386 8.386 8.488 -0.102 RESID 41 (R): N 120.990 120.990 119.466 1.524 RESID 41 (R): HA 4.042 4.042 4.093 -0.051 RESID 41 (R): C 179.795 179.795 178.473 1.322 RESID 41 (R): CA 59.445 59.445 59.307 0.138 RESID 41 (R): CB 30.258 30.258 30.203 0.055 RESID 41 (R): H 8.130 8.130 8.229 -0.099 RESID 42 (L): N 121.219 121.219 119.266 1.953 RESID 42 (L): HA 3.935 3.935 4.107 -0.172 RESID 42 (L): C 178.850 178.850 179.245 -0.395 RESID 42 (L): CA 58.267 58.267 57.713 0.554 RESID 42 (L): CB 42.033 42.033 41.566 0.467 RESID 42 (L): H 8.179 8.179 7.775 0.404 RESID 43 (R): N 119.310 119.310 120.482 -1.172 RESID 43 (R): HA 3.724 3.724 3.988 -0.264 RESID 43 (R): C 179.099 179.099 178.205 0.894 RESID 43 (R): CA 60.814 60.814 59.232 1.582 RESID 43 (R): CB 30.179 30.179 30.142 0.037 RESID 43 (R): H 8.296 8.296 7.858 0.438 RESID 44 (A): N 121.305 121.305 120.377 0.928 RESID 44 (A): HA 4.103 4.103 4.138 -0.035 RESID 44 (A): C 180.924 180.924 180.198 0.726 RESID 44 (A): CA 55.225 55.225 55.017 0.208 RESID 44 (A): CB 18.096 18.096 18.130 -0.034 RESID 44 (A): H 7.774 7.774 8.017 -0.242 RESID 45 (T): N 115.017 115.017 116.160 -1.143 RESID 45 (T): HA 3.879 3.879 4.061 -0.182 RESID 45 (T): CA 66.327 66.327 66.332 -0.005 RESID 45 (T): CB 68.809 68.809 68.195 0.614 RESID 45 (T): H 8.167 8.167 8.026 0.141 RESID 46 (C): N 123.609 123.609 118.814 4.795 RESID 46 (C): HA 4.019 4.019 4.656 -0.637 RESID 46 (C): C 178.077 178.077 175.746 2.331 RESID 46 (C): CA 62.945 62.945 63.048 -0.103 RESID 46 (C): CB 26.139 26.139 27.287 -1.148 RESID 46 (C): H 8.084 8.084 8.091 -0.007 RESID 47 (T): N 115.520 115.520 113.380 2.140 RESID 47 (T): HA 3.915 3.915 4.285 -0.370 RESID 47 (T): CA 66.063 66.063 63.009 3.054 RESID 47 (T): CB 69.245 69.245 68.291 0.954 RESID 47 (T): H 7.735 7.735 7.442 0.293 RESID 48 (L): N 120.099 120.099 120.516 -0.417 RESID 48 (L): HA 4.226 4.226 4.374 -0.148 RESID 48 (L): CA 57.563 57.563 56.722 0.841 RESID 48 (L): CB 43.625 43.625 43.219 0.406 RESID 48 (L): H 7.464 7.464 7.573 -0.109 RESID 49 (S): N 111.979 111.979 112.886 -0.907 RESID 49 (S): HA 4.661 4.661 4.486 0.175 RESID 49 (S): C 175.581 175.581 174.392 1.189 RESID 49 (S): CA 59.590 59.590 59.664 -0.074 RESID 49 (S): CB 65.335 65.335 64.490 0.845 RESID 49 (S): H 8.781 8.781 8.363 0.418 RESID 50 (G): N 110.194 110.194 107.487 2.707 RESID 50 (G): C 175.123 175.123 172.945 2.178 RESID 50 (G): CA 44.902 44.902 44.713 0.189 RESID 50 (G): H 7.955 7.955 7.428 0.527 RESID 51 (N): N 121.050 121.050 119.239 1.811 RESID 51 (N): HA 4.250 4.250 4.624 -0.374 RESID 51 (N): C 176.403 176.403 177.022 -0.619 RESID 51 (N): CA 59.303 59.303 55.346 3.958 RESID 51 (N): CB 41.599 41.599 38.420 3.179 RESID 51 (N): H 8.898 8.898 8.724 0.174 RESID 52 (R): N 119.825 119.825 121.936 -2.111 RESID 52 (R): HA 4.038 4.038 3.961 0.077 RESID 52 (R): C 178.850 178.850 177.693 1.157 RESID 52 (R): CA 61.064 61.064 60.343 0.721 RESID 52 (R): CB 30.023 30.023 29.636 0.387 RESID 52 (R): H 8.696 8.696 8.544 0.152 RESID 53 (D): N 116.032 116.032 116.518 -0.486 RESID 53 (D): HA 4.546 4.546 4.664 -0.118 RESID 53 (D): C 178.996 178.996 178.044 0.952 RESID 53 (D): CA 56.079 56.079 57.479 -1.400 RESID 53 (D): CB 38.371 38.371 40.129 -1.758 RESID 53 (D): H 9.036 9.036 8.767 0.269 RESID 54 (T): N 115.848 115.848 116.955 -1.107 RESID 54 (T): HA 3.746 3.746 4.066 -0.320 RESID 54 (T): CA 67.885 67.885 65.998 1.887 RESID 54 (T): CB 66.953 66.953 68.642 -1.689 RESID 54 (T): H 7.782 7.782 7.690 0.092 RESID 55 (L): N 125.987 125.987 124.258 1.729 RESID 55 (L): HA 3.554 3.554 4.140 -0.586 RESID 55 (L): C 177.901 177.901 177.956 -0.055 RESID 55 (L): CA 58.453 58.453 58.554 -0.101 RESID 55 (L): CB 41.863 41.863 41.797 0.066 RESID 55 (L): H 8.740 8.740 8.597 0.143 RESID 56 (W): N 116.672 116.672 120.472 -3.800 RESID 56 (W): HA 4.080 4.080 4.566 -0.486 RESID 56 (W): C 179.588 179.588 178.246 1.342 RESID 56 (W): CA 61.481 61.481 61.814 -0.333 RESID 56 (W): CB 29.192 29.192 29.450 -0.258 RESID 56 (W): H 7.642 7.642 8.047 -0.405 RESID 57 (H): N 115.754 115.754 117.994 -2.240 RESID 57 (H): HA 4.276 4.276 4.245 0.031 RESID 57 (H): C 177.514 177.514 177.851 -0.337 RESID 57 (H): CA 58.952 58.952 59.653 -0.701 RESID 57 (H): CB 28.002 28.002 30.198 -2.196 RESID 57 (H): H 7.407 7.407 8.376 -0.969 RESID 58 (L): N 123.934 123.934 122.236 1.698 RESID 58 (L): HA 3.787 3.787 3.901 -0.114 RESID 58 (L): C 178.115 178.115 177.750 0.365 RESID 58 (L): CA 58.909 58.909 58.300 0.609 RESID 58 (L): CB 40.815 40.815 41.465 -0.650 RESID 58 (L): H 8.996 8.996 8.622 0.374 RESID 59 (F): N 117.721 117.721 116.891 0.830 RESID 59 (F): HA 3.935 3.935 3.560 0.375 RESID 59 (F): C 176.987 176.987 177.847 -0.860 RESID 59 (F): CA 60.113 60.113 62.035 -1.923 RESID 59 (F): CB 36.960 36.960 37.633 -0.673 RESID 59 (F): H 8.201 8.201 7.959 0.242 RESID 60 (N): N 115.695 115.695 117.413 -1.718 RESID 60 (N): HA 3.919 3.919 4.169 -0.250 RESID 60 (N): C 176.670 176.670 177.227 -0.557 RESID 60 (N): CA 56.756 56.756 56.066 0.689 RESID 60 (N): CB 39.318 39.318 38.696 0.622 RESID 60 (N): H 7.666 7.666 8.311 -0.645 RESID 61 (T): N 115.110 115.110 116.602 -1.492 RESID 61 (T): HA 3.733 3.733 4.068 -0.335 RESID 61 (T): CA 66.319 66.319 66.217 0.102 RESID 61 (T): CB 69.174 69.174 68.888 0.286 RESID 61 (T): H 7.782 7.782 7.861 -0.079 RESID 62 (L): N 121.559 121.559 122.349 -0.790 RESID 62 (L): HA 3.489 3.489 3.902 -0.413 RESID 62 (L): C 176.600 176.600 178.140 -1.540 RESID 62 (L): CA 57.965 57.965 58.204 -0.239 RESID 62 (L): CB 42.335 42.335 40.736 1.599 RESID 62 (L): H 8.362 8.362 8.405 -0.043 RESID 63 (Q): N 109.150 109.150 115.216 -6.066 RESID 63 (Q): HA 2.077 2.077 3.823 -1.746 RESID 63 (Q): C 175.194 175.194 176.755 -1.561 RESID 63 (Q): CA 56.266 56.266 57.490 -1.224 RESID 63 (Q): CB 25.694 25.694 27.914 -2.220 RESID 63 (Q): H 6.458 6.458 7.674 -1.216 RESID 64 (R): N 116.029 116.029 117.775 -1.746 RESID 64 (R): HA 4.098 4.098 4.297 -0.199 RESID 64 (R): C 176.459 176.459 175.892 0.567 RESID 64 (R): CA 56.143 56.143 55.559 0.584 RESID 64 (R): CB 30.584 30.584 30.026 0.558 RESID 64 (R): H 6.596 6.596 7.251 -0.655 RESID 65 (R): N 120.422 120.422 119.705 0.717 RESID 65 (R): HA 4.834 4.834 4.795 0.039 RESID 65 (R): C 173.436 173.436 174.407 -0.971 RESID 65 (R): CA 51.545 51.545 52.541 -0.997 RESID 65 (R): CB 28.996 28.996 30.657 -1.661 RESID 65 (R): H 7.932 7.932 7.660 0.272 RESID 66 (P): HA 4.574 4.574 4.565 0.009 RESID 66 (P): CB 32.059 32.059 31.875 0.184 RESID 67 (G): N 111.953 111.953 107.616 4.337 RESID 67 (G): C 177.057 177.057 173.454 3.603 RESID 67 (G): CA 46.307 46.307 45.861 0.446 RESID 67 (G): H 9.198 9.198 7.975 1.223 RESID 68 (W): N 117.467 117.467 125.146 -7.679 RESID 68 (W): HA 4.342 4.342 5.254 -0.912 RESID 68 (W): C 177.690 177.690 175.932 1.758 RESID 68 (W): CA 60.116 60.116 57.630 2.486 RESID 68 (W): CB 29.190 29.190 29.165 0.025 RESID 68 (W): H 7.647 7.647 8.178 -0.531 RESID 69 (V): N 121.482 121.482 122.377 -0.895 RESID 69 (V): HA 2.637 2.637 2.882 -0.245 RESID 69 (V): C 177.993 177.993 177.309 0.684 RESID 69 (V): CA 67.466 67.466 66.747 0.719 RESID 69 (V): CB 30.026 30.026 30.738 -0.712 RESID 69 (V): H 6.666 6.666 7.496 -0.830 RESID 70 (E): N 116.350 116.350 118.161 -1.811 RESID 70 (E): HA 3.825 3.825 3.882 -0.057 RESID 70 (E): C 180.362 180.362 178.894 1.468 RESID 70 (E): CA 59.221 59.221 59.332 -0.111 RESID 70 (E): CB 27.305 27.305 28.916 -1.611 RESID 70 (E): H 7.410 7.410 8.488 -1.078 RESID 71 (Y): N 116.750 116.750 118.702 -1.952 RESID 71 (Y): HA 4.450 4.450 4.341 0.109 RESID 71 (Y): C 178.411 178.411 178.239 0.172 RESID 71 (Y): CA 61.602 61.602 60.830 0.772 RESID 71 (Y): CB 38.355 38.355 38.546 -0.191 RESID 71 (Y): H 7.159 7.159 7.425 -0.266 RESID 72 (F): N 121.610 121.610 121.114 0.496 RESID 72 (F): HA 4.502 4.502 4.289 0.213 RESID 72 (F): CA 60.820 60.820 61.424 -0.604 RESID 72 (F): CB 40.049 40.049 39.321 0.728 RESID 72 (F): H 9.007 9.007 8.618 0.389 RESID 73 (I): N 119.200 119.200 118.793 0.407 RESID 73 (I): HA 3.180 3.180 3.492 -0.312 RESID 73 (I): C 177.620 177.620 177.550 0.070 RESID 73 (I): CA 67.197 67.197 65.507 1.690 RESID 73 (I): CB 39.023 39.023 37.502 1.521 RESID 73 (I): H 8.644 8.644 8.265 0.379 RESID 74 (A): N 119.624 119.624 120.578 -0.954 RESID 74 (A): HA 3.954 3.954 4.004 -0.050 RESID 74 (A): C 181.030 181.030 179.010 2.020 RESID 74 (A): CA 55.411 55.411 54.910 0.501 RESID 74 (A): CB 18.136 18.136 17.985 0.151 RESID 74 (A): H 7.476 7.476 7.715 -0.239 RESID 75 (A): N 123.625 123.625 122.025 1.600 RESID 75 (A): HA 3.838 3.838 3.660 0.178 RESID 75 (A): C 179.272 179.272 179.408 -0.136 RESID 75 (A): CA 55.102 55.102 54.577 0.525 RESID 75 (A): CB 19.593 19.593 18.265 1.328 RESID 75 (A): H 8.524 8.524 7.212 1.312 RESID 76 (L): N 118.114 118.114 120.028 -1.914 RESID 76 (L): HA 3.672 3.672 3.992 -0.320 RESID 76 (L): C 180.001 180.001 178.879 1.122 RESID 76 (L): CA 58.256 58.256 56.639 1.617 RESID 76 (L): CB 41.619 41.619 39.954 1.665 RESID 76 (L): H 8.153 8.153 7.476 0.677 RESID 77 (R): N 117.830 117.830 119.537 -1.707 RESID 77 (R): HA 3.447 3.447 3.962 -0.515 RESID 77 (R): C 180.889 180.889 179.252 1.637 RESID 77 (R): CA 61.066 61.066 59.329 1.737 RESID 77 (R): CB 29.197 29.197 29.909 -0.712 RESID 77 (R): H 7.945 7.945 7.754 0.191 RESID 78 (G): N 110.202 110.202 107.379 2.823 RESID 78 (G): C 174.807 174.807 174.802 0.005 RESID 78 (G): CA 46.560 46.560 46.020 0.540 RESID 78 (G): H 8.269 8.269 8.203 0.066 RESID 79 (C): N 115.567 115.567 117.799 -2.232 RESID 79 (C): HA 4.389 4.389 4.643 -0.254 RESID 79 (C): C 173.025 173.025 174.533 -1.508 RESID 79 (C): CA 59.957 59.957 57.092 2.865 RESID 79 (C): CB 27.805 27.805 28.433 -0.628 RESID 79 (C): H 7.132 7.132 7.127 0.005 RESID 80 (E): N 111.759 111.759 116.711 -4.952 RESID 80 (E): HA 3.733 3.733 3.973 -0.240 RESID 80 (E): C 175.827 175.827 175.442 0.385 RESID 80 (E): CA 57.467 57.467 57.732 -0.265 RESID 80 (E): CB 24.717 24.717 27.245 -2.528 RESID 80 (E): H 7.772 7.772 7.962 -0.190 RESID 81 (L): N 124.692 124.692 121.454 3.238 RESID 81 (L): HA 4.691 4.691 4.456 0.235 RESID 81 (L): CA 52.955 52.955 54.036 -1.081 RESID 81 (L): CB 39.391 39.391 40.274 -0.883 RESID 81 (L): H 8.167 8.167 7.944 0.223 RESID 82 (V): N 118.320 118.320 122.051 -3.731 RESID 82 (V): HA 3.177 3.177 3.623 -0.446 RESID 82 (V): CA 66.710 66.710 65.932 0.778 RESID 82 (V): CB 31.948 31.948 31.377 0.571 RESID 82 (V): H 7.141 7.141 7.583 -0.442 RESID 83 (D): N 118.733 118.733 119.553 -0.820 RESID 83 (D): HA 4.332 4.332 4.331 0.001 RESID 83 (D): C 178.674 178.674 178.077 0.597 RESID 83 (D): CA 56.443 56.443 57.011 -0.568 RESID 83 (D): CB 36.829 36.829 39.958 -3.129 RESID 83 (D): H 8.385 8.385 8.660 -0.275 RESID 84 (L): N 121.026 121.026 120.435 0.591 RESID 84 (L): HA 3.979 3.979 3.884 0.095 RESID 84 (L): C 178.796 178.796 178.847 -0.051 RESID 84 (L): CA 57.522 57.522 56.609 0.913 RESID 84 (L): CB 42.495 42.495 41.130 1.365 RESID 84 (L): H 7.770 7.770 7.372 0.398 RESID 85 (A): N 121.525 121.525 122.205 -0.680 RESID 85 (A): HA 3.661 3.661 3.947 -0.286 RESID 85 (A): C 179.322 179.322 179.063 0.259 RESID 85 (A): CA 55.841 55.841 55.083 0.758 RESID 85 (A): CB 18.927 18.927 18.130 0.798 RESID 85 (A): H 8.126 8.126 7.492 0.634 RESID 86 (D): N 115.349 115.349 118.585 -3.236 RESID 86 (D): HA 4.273 4.273 4.369 -0.096 RESID 86 (D): C 178.463 178.463 178.523 -0.060 RESID 86 (D): CA 55.711 55.711 57.362 -1.651 RESID 86 (D): CB 37.162 37.162 40.978 -3.816 RESID 86 (D): H 8.410 8.410 7.985 0.425 RESID 87 (E): N 122.529 122.529 119.942 2.587 RESID 87 (E): HA 4.036 4.036 4.118 -0.082 RESID 87 (E): C 178.508 178.508 179.398 -0.890 RESID 87 (E): CA 59.354 59.354 59.593 -0.239 RESID 87 (E): CB 28.273 28.273 29.670 -1.397 RESID 87 (E): H 8.012 8.012 7.773 0.239 RESID 88 (V): N 119.148 119.148 119.659 -0.511 RESID 88 (V): HA 3.330 3.330 3.814 -0.484 RESID 88 (V): C 177.240 177.240 178.005 -0.765 RESID 88 (V): CA 67.249 67.249 66.795 0.454 RESID 88 (V): CB 31.529 31.529 31.425 0.104 RESID 88 (V): H 8.291 8.291 7.880 0.411 RESID 89 (A): N 120.709 120.709 121.738 -1.029 RESID 89 (A): HA 3.915 3.915 4.091 -0.176 RESID 89 (A): C 180.186 180.186 179.899 0.287 RESID 89 (A): CA 56.059 56.059 55.366 0.693 RESID 89 (A): CB 18.235 18.235 18.022 0.213 RESID 89 (A): H 8.548 8.548 8.132 0.416 RESID 90 (S): N 113.035 113.035 114.522 -1.487 RESID 90 (S): HA 4.047 4.047 4.487 -0.440 RESID 90 (S): C 177.564 177.564 176.229 1.335 RESID 90 (S): CA 61.771 61.771 61.675 0.096 RESID 90 (S): CB 62.907 62.907 63.263 -0.356 RESID 90 (S): H 7.969 7.969 7.958 0.011 RESID 91 (V): N 123.417 123.417 122.830 0.587 RESID 91 (V): HA 3.347 3.347 3.392 -0.045 RESID 91 (V): C 178.428 178.428 178.060 0.368 RESID 91 (V): CA 66.129 66.129 66.165 -0.035 RESID 91 (V): CB 31.771 31.771 31.114 0.657 RESID 91 (V): H 7.713 7.713 7.819 -0.106 RESID 92 (Y): N 121.458 121.458 120.285 1.173 RESID 92 (Y): HA 4.191 4.191 4.277 -0.086 RESID 92 (Y): CA 60.994 60.994 60.350 0.644 RESID 92 (Y): CB 38.985 38.985 38.342 0.643 RESID 92 (Y): H 8.395 8.395 8.601 -0.206 RESID 93 (Q): N 115.549 115.549 117.603 -2.054 RESID 93 (Q): HA 3.711 3.711 4.007 -0.296 RESID 93 (Q): CA 58.094 58.094 57.954 0.140 RESID 93 (Q): CB 28.298 28.298 28.484 -0.186 RESID 93 (Q): H 8.167 8.167 7.612 0.555 RESID 94 (S): N 115.923 115.923 113.455 2.468 RESID 94 (S): HA 4.096 4.096 4.211 -0.115 RESID 94 (S): CA 60.971 60.971 59.394 1.577 RESID 94 (S): CB 62.635 62.635 63.707 -1.072 RESID 94 (S): H 7.642 7.642 7.388 0.254 RESID 95 (Y): N 119.565 119.565 120.438 -0.873 RESID 95 (Y): HA 4.759 4.759 4.558 0.201 RESID 95 (Y): C 175.334 175.334 174.156 1.178 RESID 95 (Y): CA 57.698 57.698 55.703 1.996 RESID 95 (Y): CB 39.319 39.319 37.904 1.415 RESID 95 (Y): H 7.069 7.069 6.867 0.202 RESID 96 (Q): N 119.872 119.872 118.840 1.032 RESID 96 (Q): HA 4.365 4.365 3.999 0.366 RESID 96 (Q): C 173.612 173.612 173.927 -0.315 RESID 96 (Q): CA 54.336 54.336 55.874 -1.538 RESID 96 (Q): CB 28.494 28.494 27.143 1.351 RESID 96 (Q): H 7.409 7.409 8.609 -1.200 RESID 97 (P): HA 4.318 4.318 4.186 0.132 RESID 97 (P): CA 63.014 63.014 64.063 -1.049 RESID 97 (P): CB 32.098 32.098 32.224 -0.126 RESID 98 (R): N 121.759 121.759 120.224 1.535 RESID 98 (R): HA 4.342 4.342 4.561 -0.219 RESID 98 (R): C 176.848 176.848 175.208 1.640 RESID 98 (R): CA 56.221 56.221 54.855 1.366 RESID 98 (R): CB 31.087 31.087 30.754 0.333 RESID 98 (R): H 8.423 8.423 7.951 0.472 RESID 99 (T): N 115.292 115.292 122.374 -7.082 RESID 99 (T): HA 4.323 4.323 4.351 -0.028 RESID 99 (T): C 174.350 174.350 174.382 -0.032 RESID 99 (T): CA 61.906 61.906 63.557 -1.651 RESID 99 (T): CB 70.180 70.180 68.521 1.659 RESID 99 (T): H 8.179 8.179 8.607 -0.428 N HA C CA CB H RESID 1 (M): 2.096 -0.076 1.425 2.117 -2.264 0.775 RESID 2 (P): ----- -0.294 ----- ----- 0.725 ----- RESID 3 (F): -4.670 -0.236 ----- 1.730 -1.176 -1.428 RESID 4 (A): -1.810 0.126 2.902 -0.244 1.045 -0.490 RESID 5 (E): 1.176 -0.114 -0.213 0.481 -0.102 -0.199 RESID 6 (D): 1.261 ----- 0.784 -0.253 -1.635 0.203 RESID 7 (K): -0.690 -0.068 1.042 -0.049 0.662 0.076 RESID 8 (T): 2.129 -0.071 ----- 1.553 -1.438 0.041 RESID 9 (Y): 0.435 0.267 -0.094 -0.099 -0.472 0.590 RESID 10 (K): 0.144 -0.131 0.267 0.765 -0.166 0.052 RESID 11 (Y): 0.885 -0.204 0.313 0.953 -0.691 0.105 RESID 12 (I): 2.817 -0.748 -0.990 2.562 1.788 -0.362 RESID 13 (C): -3.999 -0.043 1.854 1.805 0.265 0.004 RESID 14 (R): -1.057 -0.207 1.158 0.883 0.544 0.054 RESID 15 (N): 2.256 0.034 ----- 0.363 -0.716 -0.291 RESID 16 (F): -0.504 0.005 1.075 1.342 1.160 -0.410 RESID 17 (S): -1.067 0.139 -0.011 1.002 -0.396 0.122 RESID 18 (N): -3.096 -0.225 -1.449 -0.615 -0.344 0.119 RESID 19 (F): -3.706 -0.282 -1.496 -1.303 0.957 0.125 RESID 20 (C): -2.357 -0.284 -1.156 1.651 0.928 -0.711 RESID 21 (N): -0.987 0.143 -0.019 -0.812 -1.315 0.757 RESID 22 (V): 2.828 -0.443 -0.039 2.040 -1.343 0.146 RESID 23 (D): 2.379 ----- ----- -1.236 -2.542 0.121 RESID 24 (V): 4.059 -0.678 -0.469 3.324 -0.153 0.714 RESID 25 (V): 0.485 -0.448 1.326 1.685 -0.285 0.159 RESID 26 (E): -0.779 -0.211 0.139 -0.193 -0.873 -0.807 RESID 27 (I): -4.258 0.281 ----- -0.418 0.827 0.372 RESID 28 (L): 0.349 -0.513 -1.492 0.074 0.381 -0.101 RESID 29 (P): ----- -0.111 ----- ----- 0.260 ----- RESID 30 (Y): -2.974 -0.041 -0.630 -2.107 -0.384 -0.170 RESID 31 (L): -0.897 0.008 -1.463 -0.307 0.716 0.258 RESID 32 (P): ----- -0.335 ----- ----- -0.291 ----- RESID 33 (C): -2.817 0.090 -0.398 -1.627 1.509 -0.977 RESID 34 (L): 0.414 0.169 0.309 0.050 -0.823 0.356 RESID 35 (T): -1.594 -0.016 -0.547 -0.691 1.791 0.525 RESID 36 (A): -3.400 -0.081 0.594 0.346 -0.770 0.119 RESID 37 (R): -2.156 -0.179 1.389 0.709 0.884 -0.620 RESID 38 (D): 2.420 -0.134 0.826 -0.557 0.723 -0.725 RESID 39 (Q): 0.979 -0.580 -0.123 2.700 -1.123 0.926 RESID 40 (D): -3.212 -0.107 0.321 -0.992 -3.004 -0.102 RESID 41 (R): 1.524 -0.051 1.322 0.138 0.055 -0.099 RESID 42 (L): 1.953 -0.172 -0.395 0.554 0.467 0.404 RESID 43 (R): -1.172 -0.264 0.894 1.582 0.037 0.438 RESID 44 (A): 0.928 -0.035 0.726 0.208 -0.034 -0.242 RESID 45 (T): -1.143 -0.182 ----- -0.005 0.614 0.141 RESID 46 (C): 4.795 -0.637 2.331 -0.103 -1.148 -0.007 RESID 47 (T): 2.140 -0.370 ----- 3.054 0.954 0.293 RESID 48 (L): -0.417 -0.148 ----- 0.841 0.406 -0.109 RESID 49 (S): -0.907 0.175 1.189 -0.074 0.845 0.418 RESID 50 (G): 2.707 ----- 2.178 0.189 ----- 0.527 RESID 51 (N): 1.811 -0.374 -0.619 3.958 3.179 0.174 RESID 52 (R): -2.111 0.077 1.157 0.721 0.387 0.152 RESID 53 (D): -0.486 -0.118 0.952 -1.400 -1.758 0.269 RESID 54 (T): -1.107 -0.320 ----- 1.887 -1.689 0.092 RESID 55 (L): 1.729 -0.586 -0.055 -0.101 0.066 0.143 RESID 56 (W): -3.800 -0.486 1.342 -0.333 -0.258 -0.405 RESID 57 (H): -2.240 0.031 -0.337 -0.701 -2.196 -0.969 RESID 58 (L): 1.698 -0.114 0.365 0.609 -0.650 0.374 RESID 59 (F): 0.830 0.375 -0.860 -1.923 -0.673 0.242 RESID 60 (N): -1.718 -0.250 -0.557 0.689 0.622 -0.645 RESID 61 (T): -1.492 -0.335 ----- 0.102 0.286 -0.079 RESID 62 (L): -0.790 -0.413 -1.540 -0.239 1.599 -0.043 RESID 63 (Q): -6.066 -1.746 -1.561 -1.224 -2.220 -1.216 RESID 64 (R): -1.746 -0.199 0.567 0.584 0.558 -0.655 RESID 65 (R): 0.717 0.039 -0.971 -0.997 -1.661 0.272 RESID 66 (P): ----- 0.009 ----- ----- 0.184 ----- RESID 67 (G): 4.337 ----- 3.603 0.446 ----- 1.223 RESID 68 (W): -7.679 -0.912 1.758 2.486 0.025 -0.531 RESID 69 (V): -0.895 -0.245 0.684 0.719 -0.712 -0.830 RESID 70 (E): -1.811 -0.057 1.468 -0.111 -1.611 -1.078 RESID 71 (Y): -1.952 0.109 0.172 0.772 -0.191 -0.266 RESID 72 (F): 0.496 0.213 ----- -0.604 0.728 0.389 RESID 73 (I): 0.407 -0.312 0.070 1.690 1.521 0.379 RESID 74 (A): -0.954 -0.050 2.020 0.501 0.151 -0.239 RESID 75 (A): 1.600 0.178 -0.136 0.525 1.328 1.312 RESID 76 (L): -1.914 -0.320 1.122 1.617 1.665 0.677 RESID 77 (R): -1.707 -0.515 1.637 1.737 -0.712 0.191 RESID 78 (G): 2.823 ----- 0.005 0.540 ----- 0.066 RESID 79 (C): -2.232 -0.254 -1.508 2.865 -0.628 0.005 RESID 80 (E): -4.952 -0.240 0.385 -0.265 -2.528 -0.190 RESID 81 (L): 3.238 0.235 ----- -1.081 -0.883 0.223 RESID 82 (V): -3.731 -0.446 ----- 0.778 0.571 -0.442 RESID 83 (D): -0.820 0.001 0.597 -0.568 -3.129 -0.275 RESID 84 (L): 0.591 0.095 -0.051 0.913 1.365 0.398 RESID 85 (A): -0.680 -0.286 0.259 0.758 0.798 0.634 RESID 86 (D): -3.236 -0.096 -0.060 -1.651 -3.816 0.425 RESID 87 (E): 2.587 -0.082 -0.890 -0.239 -1.397 0.239 RESID 88 (V): -0.511 -0.484 -0.765 0.454 0.104 0.411 RESID 89 (A): -1.029 -0.176 0.287 0.693 0.213 0.416 RESID 90 (S): -1.487 -0.440 1.335 0.096 -0.356 0.011 RESID 91 (V): 0.587 -0.045 0.368 -0.035 0.657 -0.106 RESID 92 (Y): 1.173 -0.086 ----- 0.644 0.643 -0.206 RESID 93 (Q): -2.054 -0.296 ----- 0.140 -0.186 0.555 RESID 94 (S): 2.468 -0.115 ----- 1.577 -1.072 0.254 RESID 95 (Y): -0.873 0.201 1.178 1.996 1.415 0.202 RESID 96 (Q): 1.032 0.366 -0.315 -1.538 1.351 -1.200 RESID 97 (P): ----- 0.132 ----- -1.049 -0.126 ----- RESID 98 (R): 1.535 -0.219 1.640 1.366 0.333 0.472 RESID 99 (T): -7.082 -0.028 -0.032 -1.651 1.659 -0.428 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 95 Average Difference: 0.518 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 101 Average Difference: 0.157 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 79 Average Difference: -0.328 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 96 Average Difference: -0.395 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 97 Average Difference: 0.120 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 95 Average Difference: -0.014 +/- 0.509 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 117.248 -1.555 RESID 0 (S): HA 4.531 4.531 4.670 -0.139 RESID 0 (S): C 174.557 174.557 173.858 0.699 RESID 0 (S): CA 58.478 58.478 58.130 0.348 RESID 0 (S): CB 64.380 64.380 62.338 2.042 RESID 0 (S): H 8.631 8.631 8.609 0.022 RESID 1 (M): N 123.111 123.111 116.538 6.573 RESID 1 (M): HA 4.728 4.728 4.751 -0.023 RESID 1 (M): C 174.846 174.846 173.275 1.571 RESID 1 (M): CA 55.655 55.655 53.255 2.400 RESID 1 (M): CB 32.035 32.035 33.948 -1.913 RESID 1 (M): H 8.641 8.641 7.844 0.797 RESID 2 (P): HA 4.477 4.477 4.679 -0.202 RESID 2 (P): CB 32.000 32.000 30.899 1.101 RESID 3 (F): N 121.126 121.126 126.314 -5.188 RESID 3 (F): HA 4.366 4.366 4.579 -0.213 RESID 3 (F): CA 60.862 60.862 59.582 1.280 RESID 3 (F): CB 39.368 39.368 40.545 -1.177 RESID 3 (F): H 8.177 8.177 9.755 -1.578 RESID 4 (A): N 121.170 121.170 121.587 -0.417 RESID 4 (A): HA 3.835 3.835 4.204 -0.369 RESID 4 (A): C 181.522 181.522 178.936 2.586 RESID 4 (A): CA 55.454 55.454 54.735 0.719 RESID 4 (A): CB 19.436 19.436 18.580 0.856 RESID 4 (A): H 8.444 8.444 8.795 -0.351 RESID 5 (E): N 118.932 118.932 118.657 0.275 RESID 5 (E): HA 3.855 3.855 3.955 -0.100 RESID 5 (E): C 177.971 177.971 177.993 -0.022 RESID 5 (E): CA 60.631 60.631 60.018 0.613 RESID 5 (E): CB 28.761 28.761 28.639 0.122 RESID 5 (E): H 8.454 8.454 8.743 -0.289 RESID 6 (D): N 120.471 120.471 118.389 2.082 RESID 6 (D): C 178.885 178.885 178.116 0.769 RESID 6 (D): CA 57.072 57.072 57.438 -0.366 RESID 6 (D): CB 39.132 39.132 40.755 -1.623 RESID 6 (D): H 8.316 8.316 8.515 -0.199 RESID 7 (K): N 118.335 118.335 118.421 -0.086 RESID 7 (K): HA 3.690 3.690 3.948 -0.258 RESID 7 (K): C 180.080 180.080 178.983 1.097 RESID 7 (K): CA 58.720 58.720 58.526 0.194 RESID 7 (K): CB 31.794 31.794 31.275 0.519 RESID 7 (K): H 8.249 8.249 7.365 0.884 RESID 8 (T): N 119.222 119.222 117.131 2.091 RESID 8 (T): HA 3.975 3.975 4.105 -0.130 RESID 8 (T): CA 68.453 68.453 66.929 1.524 RESID 8 (T): CB 67.387 67.387 68.729 -1.342 RESID 8 (T): H 7.897 7.897 8.059 -0.162 RESID 9 (Y): N 123.054 123.054 123.244 -0.190 RESID 9 (Y): HA 4.253 4.253 4.147 0.106 RESID 9 (Y): C 177.441 177.441 177.363 0.078 RESID 9 (Y): CA 61.898 61.898 62.125 -0.227 RESID 9 (Y): CB 37.849 37.849 38.409 -0.560 RESID 9 (Y): H 8.605 8.605 8.248 0.357 RESID 10 (K): N 118.366 118.366 118.031 0.335 RESID 10 (K): HA 3.594 3.594 3.771 -0.177 RESID 10 (K): C 178.885 178.885 178.999 -0.114 RESID 10 (K): CA 60.044 60.044 58.892 1.152 RESID 10 (K): CB 32.045 32.045 31.718 0.327 RESID 10 (K): H 8.066 8.066 8.098 -0.032 RESID 11 (Y): N 120.539 120.539 120.114 0.425 RESID 11 (Y): HA 3.990 3.990 4.239 -0.249 RESID 11 (Y): C 178.233 178.233 178.180 0.053 RESID 11 (Y): CA 62.528 62.528 61.511 1.017 RESID 11 (Y): CB 38.363 38.363 38.990 -0.627 RESID 11 (Y): H 7.875 7.875 7.741 0.134 RESID 12 (I): N 121.893 121.893 119.379 2.514 RESID 12 (I): HA 3.096 3.096 4.279 -1.183 RESID 12 (I): C 177.015 177.015 177.884 -0.869 RESID 12 (I): CA 65.763 65.763 63.107 2.656 RESID 12 (I): CB 37.552 37.552 36.351 1.201 RESID 12 (I): H 8.154 8.154 8.888 -0.734 RESID 13 (C): N 113.894 113.894 117.845 -3.951 RESID 13 (C): HA 3.887 3.887 4.016 -0.129 RESID 13 (C): C 178.288 178.288 176.278 2.010 RESID 13 (C): CA 64.337 64.337 61.269 3.068 RESID 13 (C): CB 27.005 27.005 26.559 0.446 RESID 13 (C): H 7.551 7.551 7.914 -0.363 RESID 14 (R): N 119.228 119.228 118.920 0.308 RESID 14 (R): HA 4.070 4.070 4.208 -0.138 RESID 14 (R): C 177.127 177.127 176.633 0.494 RESID 14 (R): CA 58.494 58.494 58.627 -0.133 RESID 14 (R): CB 30.422 30.422 30.646 -0.224 RESID 14 (R): H 7.991 7.991 7.752 0.239 RESID 15 (N): N 117.367 117.367 115.501 1.866 RESID 15 (N): HA 4.969 4.969 4.859 0.110 RESID 15 (N): CA 52.763 52.763 52.767 -0.004 RESID 15 (N): CB 38.585 38.585 38.104 0.481 RESID 15 (N): H 7.643 7.643 7.632 0.011 RESID 16 (F): N 122.356 122.356 123.866 -1.510 RESID 16 (F): HA 4.216 4.216 4.386 -0.170 RESID 16 (F): C 178.084 178.084 176.624 1.460 RESID 16 (F): CA 63.177 63.177 62.078 1.099 RESID 16 (F): CB 40.589 40.589 39.303 1.286 RESID 16 (F): H 6.992 6.992 7.914 -0.922 RESID 17 (S): N 112.937 112.937 113.063 -0.126 RESID 17 (S): HA 4.199 4.199 4.136 0.063 RESID 17 (S): C 176.726 176.726 175.754 0.972 RESID 17 (S): CA 62.052 62.052 59.858 2.194 RESID 17 (S): CB 62.552 62.552 62.813 -0.261 RESID 17 (S): H 8.840 8.840 8.730 0.110 RESID 18 (N): N 118.809 118.809 121.002 -2.193 RESID 18 (N): HA 4.358 4.358 4.571 -0.213 RESID 18 (N): C 175.967 175.967 175.957 0.010 RESID 18 (N): CA 54.910 54.910 55.312 -0.402 RESID 18 (N): CB 37.828 37.828 38.424 -0.596 RESID 18 (N): H 8.130 8.130 8.217 -0.087 RESID 19 (F): N 115.750 115.750 116.664 -0.914 RESID 19 (F): HA 4.285 4.285 4.794 -0.509 RESID 19 (F): C 175.370 175.370 176.363 -0.993 RESID 19 (F): CA 58.862 58.862 58.221 0.641 RESID 19 (F): CB 39.878 39.878 39.712 0.165 RESID 19 (F): H 8.062 8.062 7.651 0.411 RESID 20 (C): N 113.958 113.958 117.368 -3.410 RESID 20 (C): HA 3.943 3.943 4.187 -0.244 RESID 20 (C): C 173.823 173.823 174.377 -0.554 RESID 20 (C): CA 61.788 61.788 60.731 1.057 RESID 20 (C): CB 27.383 27.383 26.753 0.630 RESID 20 (C): H 6.850 6.850 7.582 -0.732 RESID 21 (N): N 116.691 116.691 116.747 -0.056 RESID 21 (N): HA 4.744 4.744 4.766 -0.022 RESID 21 (N): C 175.299 175.299 175.009 0.290 RESID 21 (N): CA 53.290 53.290 52.831 0.459 RESID 21 (N): CB 38.313 38.313 39.620 -1.307 RESID 21 (N): H 8.251 8.251 7.811 0.440 RESID 22 (V): N 122.431 122.431 121.176 1.255 RESID 22 (V): HA 3.550 3.550 4.165 -0.615 RESID 22 (V): C 174.034 174.034 174.528 -0.494 RESID 22 (V): CA 63.937 63.937 62.254 1.683 RESID 22 (V): CB 31.523 31.523 33.335 -1.812 RESID 22 (V): H 7.573 7.573 7.572 0.001 RESID 23 (D): N 127.219 127.219 121.531 5.688 RESID 23 (D): CA 52.186 52.186 53.307 -1.121 RESID 23 (D): CB 38.793 38.793 41.898 -3.104 RESID 23 (D): H 8.687 8.687 8.673 0.014 RESID 24 (V): N 127.835 127.835 126.133 1.702 RESID 24 (V): HA 3.293 3.293 3.905 -0.612 RESID 24 (V): C 176.867 176.867 176.995 -0.128 RESID 24 (V): CA 67.163 67.163 64.517 2.646 RESID 24 (V): CB 32.015 32.015 32.367 -0.352 RESID 24 (V): H 9.409 9.409 8.783 0.626 RESID 25 (V): N 114.324 114.324 115.909 -1.585 RESID 25 (V): HA 3.519 3.519 3.771 -0.252 RESID 25 (V): C 178.006 178.006 177.499 0.507 RESID 25 (V): CA 66.688 66.688 65.305 1.383 RESID 25 (V): CB 31.532 31.532 31.504 0.028 RESID 25 (V): H 8.038 8.038 7.834 0.204 RESID 26 (E): N 117.009 117.009 120.486 -3.477 RESID 26 (E): HA 4.091 4.091 4.147 -0.056 RESID 26 (E): C 177.303 177.303 178.209 -0.906 RESID 26 (E): CA 57.432 57.432 58.699 -1.267 RESID 26 (E): CB 28.965 28.965 29.721 -0.756 RESID 26 (E): H 7.220 7.220 8.554 -1.334 RESID 27 (I): N 114.080 114.080 119.405 -5.325 RESID 27 (I): HA 4.361 4.361 3.792 0.569 RESID 27 (I): CA 62.732 62.732 64.924 -2.192 RESID 27 (I): CB 39.591 39.591 38.084 1.507 RESID 27 (I): H 7.647 7.647 7.271 0.376 RESID 28 (L): N 121.867 121.867 120.309 1.558 RESID 28 (L): HA 3.937 3.937 4.080 -0.143 RESID 28 (L): C 175.756 175.756 176.210 -0.454 RESID 28 (L): CA 59.967 59.967 60.029 -0.062 RESID 28 (L): CB 39.513 39.513 38.922 0.591 RESID 28 (L): H 7.434 7.434 7.920 -0.486 RESID 29 (P): HA 4.210 4.210 4.280 -0.070 RESID 29 (P): CB 31.310 31.310 30.930 0.380 RESID 30 (Y): N 113.832 113.832 115.497 -1.665 RESID 30 (Y): HA 4.502 4.502 4.578 -0.076 RESID 30 (Y): C 174.386 174.386 175.533 -1.147 RESID 30 (Y): CA 57.694 57.694 58.483 -0.789 RESID 30 (Y): CB 39.099 39.099 39.264 -0.165 RESID 30 (Y): H 7.628 7.628 7.521 0.107 RESID 31 (L): N 118.331 118.331 120.524 -2.193 RESID 31 (L): HA 4.877 4.877 4.774 0.103 RESID 31 (L): C 173.849 173.849 174.722 -0.873 RESID 31 (L): CA 51.692 51.692 52.051 -0.359 RESID 31 (L): CB 42.802 42.802 42.643 0.159 RESID 31 (L): H 7.619 7.619 7.404 0.215 RESID 32 (P): HA 4.355 4.355 4.572 -0.217 RESID 32 (P): CB 31.410 31.410 30.165 1.245 RESID 33 (C): N 110.978 110.978 118.326 -7.348 RESID 33 (C): HA 4.341 4.341 4.624 -0.283 RESID 33 (C): C 174.139 174.139 173.487 0.652 RESID 33 (C): CA 56.212 56.212 57.919 -1.707 RESID 33 (C): CB 28.922 28.922 29.675 -0.753 RESID 33 (C): H 6.414 6.414 7.715 -1.301 RESID 34 (L): N 123.111 123.111 119.399 3.712 RESID 34 (L): HA 4.606 4.606 4.600 0.006 RESID 34 (L): C 176.646 176.646 176.077 0.569 RESID 34 (L): CA 53.891 53.891 53.480 0.411 RESID 34 (L): CB 42.691 42.691 44.790 -2.099 RESID 34 (L): H 7.550 7.550 7.195 0.355 RESID 35 (T): N 113.831 113.831 115.903 -2.072 RESID 35 (T): HA 4.205 4.205 4.327 -0.122 RESID 35 (T): C 175.324 175.324 175.689 -0.365 RESID 35 (T): CA 61.200 61.200 61.688 -0.488 RESID 35 (T): CB 71.318 71.318 70.146 1.172 RESID 35 (T): H 8.586 8.586 8.276 0.310 RESID 36 (A): N 124.128 124.128 127.292 -3.164 RESID 36 (A): HA 3.924 3.924 4.048 -0.124 RESID 36 (A): C 180.397 180.397 179.293 1.104 RESID 36 (A): CA 55.920 55.920 55.606 0.314 RESID 36 (A): CB 17.803 17.803 18.500 -0.697 RESID 36 (A): H 8.836 8.836 8.688 0.148 RESID 37 (R): N 116.793 116.793 116.832 -0.039 RESID 37 (R): HA 3.986 3.986 4.026 -0.040 RESID 37 (R): C 179.272 179.272 178.184 1.088 RESID 37 (R): CA 59.232 59.232 59.143 0.089 RESID 37 (R): CB 29.905 29.905 29.390 0.516 RESID 37 (R): H 8.060 8.060 8.685 -0.625 RESID 38 (D): N 120.030 120.030 120.355 -0.325 RESID 38 (D): HA 4.248 4.248 4.467 -0.219 RESID 38 (D): C 178.885 178.885 178.504 0.381 RESID 38 (D): CA 57.187 57.187 58.025 -0.838 RESID 38 (D): CB 40.933 40.933 40.697 0.236 RESID 38 (D): H 7.782 7.782 7.613 0.169 RESID 39 (Q): N 118.223 118.223 118.152 0.071 RESID 39 (Q): HA 3.665 3.665 4.001 -0.336 RESID 39 (Q): C 178.041 178.041 178.437 -0.396 RESID 39 (Q): CA 60.601 60.601 58.396 2.205 RESID 39 (Q): CB 27.797 27.797 28.211 -0.414 RESID 39 (Q): H 8.476 8.476 7.909 0.567 RESID 40 (D): N 117.908 117.908 121.114 -3.206 RESID 40 (D): HA 4.253 4.253 4.331 -0.078 RESID 40 (D): C 178.639 178.639 178.085 0.554 RESID 40 (D): CA 56.400 56.400 57.685 -1.285 RESID 40 (D): CB 38.028 38.028 40.973 -2.945 RESID 40 (D): H 8.386 8.386 8.296 0.090 RESID 41 (R): N 120.990 120.990 120.118 0.872 RESID 41 (R): HA 4.042 4.042 4.039 0.003 RESID 41 (R): C 179.795 179.795 178.833 0.962 RESID 41 (R): CA 59.445 59.445 59.560 -0.116 RESID 41 (R): CB 30.258 30.258 30.243 0.015 RESID 41 (R): H 8.130 8.130 7.940 0.190 RESID 42 (L): N 121.219 121.219 119.676 1.543 RESID 42 (L): HA 3.935 3.935 4.182 -0.247 RESID 42 (L): C 178.850 178.850 179.108 -0.258 RESID 42 (L): CA 58.267 58.267 57.967 0.300 RESID 42 (L): CB 42.033 42.033 41.606 0.427 RESID 42 (L): H 8.179 8.179 8.245 -0.066 RESID 43 (R): N 119.310 119.310 119.368 -0.058 RESID 43 (R): HA 3.724 3.724 3.793 -0.069 RESID 43 (R): C 179.099 179.099 178.460 0.639 RESID 43 (R): CA 60.814 60.814 59.749 1.065 RESID 43 (R): CB 30.179 30.179 30.209 -0.030 RESID 43 (R): H 8.296 8.296 8.186 0.110 RESID 44 (A): N 121.305 121.305 119.961 1.344 RESID 44 (A): HA 4.103 4.103 4.114 -0.011 RESID 44 (A): C 180.924 180.924 179.709 1.215 RESID 44 (A): CA 55.225 55.225 55.059 0.166 RESID 44 (A): CB 18.096 18.096 18.481 -0.385 RESID 44 (A): H 7.774 7.774 8.411 -0.637 RESID 45 (T): N 115.017 115.017 114.840 0.177 RESID 45 (T): HA 3.879 3.879 4.096 -0.217 RESID 45 (T): CA 66.327 66.327 65.884 0.443 RESID 45 (T): CB 68.809 68.809 68.415 0.394 RESID 45 (T): H 8.167 8.167 8.167 0.000 RESID 46 (C): N 123.609 123.609 122.059 1.550 RESID 46 (C): HA 4.019 4.019 4.292 -0.273 RESID 46 (C): C 178.077 178.077 176.241 1.836 RESID 46 (C): CA 62.945 62.945 62.468 0.478 RESID 46 (C): CB 26.139 26.139 27.316 -1.177 RESID 46 (C): H 8.084 8.084 7.909 0.175 RESID 47 (T): N 115.520 115.520 113.960 1.560 RESID 47 (T): HA 3.915 3.915 4.035 -0.120 RESID 47 (T): CA 66.063 66.063 65.707 0.356 RESID 47 (T): CB 69.245 69.245 68.761 0.484 RESID 47 (T): H 7.735 7.735 7.511 0.224 RESID 48 (L): N 120.099 120.099 119.633 0.466 RESID 48 (L): HA 4.226 4.226 4.343 -0.117 RESID 48 (L): CA 57.563 57.563 56.416 1.147 RESID 48 (L): CB 43.625 43.625 42.664 0.961 RESID 48 (L): H 7.464 7.464 7.422 0.042 RESID 49 (S): N 111.979 111.979 111.136 0.843 RESID 49 (S): HA 4.661 4.661 4.637 0.024 RESID 49 (S): C 175.581 175.581 175.808 -0.227 RESID 49 (S): CA 59.590 59.590 57.888 1.702 RESID 49 (S): CB 65.335 65.335 65.501 -0.166 RESID 49 (S): H 8.781 8.781 8.048 0.733 RESID 50 (G): N 110.194 110.194 112.715 -2.521 RESID 50 (G): C 175.123 175.123 173.842 1.281 RESID 50 (G): CA 44.902 44.902 46.430 -1.528 RESID 50 (G): H 7.955 7.955 8.314 -0.359 RESID 51 (N): N 121.050 121.050 118.234 2.816 RESID 51 (N): HA 4.250 4.250 4.813 -0.563 RESID 51 (N): C 176.403 176.403 176.297 0.106 RESID 51 (N): CA 59.303 59.303 53.624 5.679 RESID 51 (N): CB 41.599 41.599 38.850 2.749 RESID 51 (N): H 8.898 8.898 8.147 0.751 RESID 52 (R): N 119.825 119.825 121.790 -1.965 RESID 52 (R): HA 4.038 4.038 3.932 0.106 RESID 52 (R): C 178.850 178.850 177.451 1.399 RESID 52 (R): CA 61.064 61.064 60.539 0.525 RESID 52 (R): CB 30.023 30.023 30.188 -0.165 RESID 52 (R): H 8.696 8.696 8.558 0.138 RESID 53 (D): N 116.032 116.032 116.024 0.008 RESID 53 (D): HA 4.546 4.546 4.664 -0.118 RESID 53 (D): C 178.996 178.996 178.242 0.754 RESID 53 (D): CA 56.079 56.079 57.455 -1.376 RESID 53 (D): CB 38.371 38.371 40.639 -2.268 RESID 53 (D): H 9.036 9.036 8.282 0.754 RESID 54 (T): N 115.848 115.848 117.502 -1.654 RESID 54 (T): HA 3.746 3.746 4.205 -0.459 RESID 54 (T): CA 67.885 67.885 67.012 0.873 RESID 54 (T): CB 66.953 66.953 68.762 -1.809 RESID 54 (T): H 7.782 7.782 7.898 -0.116 RESID 55 (L): N 125.987 125.987 122.484 3.503 RESID 55 (L): HA 3.554 3.554 3.990 -0.436 RESID 55 (L): C 177.901 177.901 178.439 -0.538 RESID 55 (L): CA 58.453 58.453 60.125 -1.672 RESID 55 (L): CB 41.863 41.863 41.553 0.310 RESID 55 (L): H 8.740 8.740 8.704 0.036 RESID 56 (W): N 116.672 116.672 119.994 -3.322 RESID 56 (W): HA 4.080 4.080 4.464 -0.384 RESID 56 (W): C 179.588 179.588 178.441 1.147 RESID 56 (W): CA 61.481 61.481 60.593 0.888 RESID 56 (W): CB 29.192 29.192 29.587 -0.395 RESID 56 (W): H 7.642 7.642 7.957 -0.315 RESID 57 (H): N 115.754 115.754 119.873 -4.119 RESID 57 (H): HA 4.276 4.276 4.129 0.147 RESID 57 (H): C 177.514 177.514 177.475 0.039 RESID 57 (H): CA 58.952 58.952 59.555 -0.603 RESID 57 (H): CB 28.002 28.002 30.702 -2.700 RESID 57 (H): H 7.407 7.407 8.620 -1.213 RESID 58 (L): N 123.934 123.934 121.794 2.140 RESID 58 (L): HA 3.787 3.787 3.689 0.098 RESID 58 (L): C 178.115 178.115 177.648 0.467 RESID 58 (L): CA 58.909 58.909 58.053 0.856 RESID 58 (L): CB 40.815 40.815 41.371 -0.556 RESID 58 (L): H 8.996 8.996 8.506 0.490 RESID 59 (F): N 117.721 117.721 116.930 0.791 RESID 59 (F): HA 3.935 3.935 3.511 0.424 RESID 59 (F): C 176.987 176.987 177.885 -0.898 RESID 59 (F): CA 60.113 60.113 61.659 -1.546 RESID 59 (F): CB 36.960 36.960 37.629 -0.669 RESID 59 (F): H 8.201 8.201 8.523 -0.322 RESID 60 (N): N 115.695 115.695 117.230 -1.535 RESID 60 (N): HA 3.919 3.919 4.120 -0.201 RESID 60 (N): C 176.670 176.670 176.366 0.304 RESID 60 (N): CA 56.756 56.756 55.765 0.991 RESID 60 (N): CB 39.318 39.318 38.297 1.021 RESID 60 (N): H 7.666 7.666 7.647 0.019 RESID 61 (T): N 115.110 115.110 115.556 -0.446 RESID 61 (T): HA 3.733 3.733 3.942 -0.209 RESID 61 (T): CA 66.319 66.319 66.189 0.130 RESID 61 (T): CB 69.174 69.174 68.747 0.427 RESID 61 (T): H 7.782 7.782 7.720 0.062 RESID 62 (L): N 121.559 121.559 121.791 -0.232 RESID 62 (L): HA 3.489 3.489 3.828 -0.339 RESID 62 (L): C 176.600 176.600 177.959 -1.359 RESID 62 (L): CA 57.965 57.965 58.276 -0.311 RESID 62 (L): CB 42.335 42.335 40.690 1.645 RESID 62 (L): H 8.362 8.362 8.453 -0.091 RESID 63 (Q): N 109.150 109.150 114.733 -5.583 RESID 63 (Q): HA 2.077 2.077 3.923 -1.846 RESID 63 (Q): C 175.194 175.194 176.521 -1.327 RESID 63 (Q): CA 56.266 56.266 57.191 -0.925 RESID 63 (Q): CB 25.694 25.694 27.873 -2.179 RESID 63 (Q): H 6.458 6.458 7.319 -0.861 RESID 64 (R): N 116.029 116.029 117.329 -1.300 RESID 64 (R): HA 4.098 4.098 4.347 -0.249 RESID 64 (R): C 176.459 176.459 176.123 0.336 RESID 64 (R): CA 56.143 56.143 55.628 0.515 RESID 64 (R): CB 30.584 30.584 30.871 -0.287 RESID 64 (R): H 6.596 6.596 7.334 -0.738 RESID 65 (R): N 120.422 120.422 120.565 -0.143 RESID 65 (R): HA 4.834 4.834 4.837 -0.003 RESID 65 (R): C 173.436 173.436 174.798 -1.362 RESID 65 (R): CA 51.545 51.545 52.439 -0.894 RESID 65 (R): CB 28.996 28.996 30.115 -1.119 RESID 65 (R): H 7.932 7.932 7.923 0.009 RESID 66 (P): HA 4.574 4.574 4.466 0.108 RESID 66 (P): CB 32.059 32.059 31.503 0.556 RESID 67 (G): N 111.953 111.953 106.362 5.591 RESID 67 (G): C 177.057 177.057 175.106 1.951 RESID 67 (G): CA 46.307 46.307 45.245 1.062 RESID 67 (G): H 9.198 9.198 7.764 1.434 RESID 68 (W): N 117.467 117.467 121.070 -3.603 RESID 68 (W): HA 4.342 4.342 4.570 -0.228 RESID 68 (W): C 177.690 177.690 176.529 1.161 RESID 68 (W): CA 60.116 60.116 59.943 0.173 RESID 68 (W): CB 29.190 29.190 28.290 0.900 RESID 68 (W): H 7.647 7.647 7.458 0.189 RESID 69 (V): N 121.482 121.482 120.027 1.455 RESID 69 (V): HA 2.637 2.637 3.166 -0.529 RESID 69 (V): C 177.993 177.993 177.826 0.167 RESID 69 (V): CA 67.466 67.466 67.032 0.434 RESID 69 (V): CB 30.026 30.026 30.534 -0.508 RESID 69 (V): H 6.666 6.666 7.284 -0.618 RESID 70 (E): N 116.350 116.350 118.342 -1.992 RESID 70 (E): HA 3.825 3.825 3.769 0.056 RESID 70 (E): C 180.362 180.362 178.455 1.907 RESID 70 (E): CA 59.221 59.221 59.100 0.121 RESID 70 (E): CB 27.305 27.305 28.621 -1.316 RESID 70 (E): H 7.410 7.410 8.381 -0.971 RESID 71 (Y): N 116.750 116.750 118.827 -2.077 RESID 71 (Y): HA 4.450 4.450 4.344 0.106 RESID 71 (Y): C 178.411 178.411 178.063 0.348 RESID 71 (Y): CA 61.602 61.602 60.219 1.383 RESID 71 (Y): CB 38.355 38.355 38.391 -0.036 RESID 71 (Y): H 7.159 7.159 7.313 -0.154 RESID 72 (F): N 121.610 121.610 121.178 0.432 RESID 72 (F): HA 4.502 4.502 4.237 0.265 RESID 72 (F): CA 60.820 60.820 60.960 -0.140 RESID 72 (F): CB 40.049 40.049 39.265 0.784 RESID 72 (F): H 9.007 9.007 8.431 0.576 RESID 73 (I): N 119.200 119.200 119.127 0.073 RESID 73 (I): HA 3.180 3.180 3.625 -0.445 RESID 73 (I): C 177.620 177.620 177.802 -0.182 RESID 73 (I): CA 67.197 67.197 64.075 3.122 RESID 73 (I): CB 39.023 39.023 36.477 2.546 RESID 73 (I): H 8.644 8.644 8.052 0.592 RESID 74 (A): N 119.624 119.624 119.826 -0.202 RESID 74 (A): HA 3.954 3.954 4.135 -0.181 RESID 74 (A): C 181.030 181.030 177.960 3.070 RESID 74 (A): CA 55.411 55.411 53.714 1.697 RESID 74 (A): CB 18.136 18.136 17.962 0.174 RESID 74 (A): H 7.476 7.476 7.665 -0.189 RESID 75 (A): N 123.625 123.625 122.071 1.554 RESID 75 (A): HA 3.838 3.838 4.077 -0.239 RESID 75 (A): C 179.272 179.272 179.296 -0.024 RESID 75 (A): CA 55.102 55.102 54.559 0.543 RESID 75 (A): CB 19.593 19.593 18.736 0.857 RESID 75 (A): H 8.524 8.524 7.364 1.160 RESID 76 (L): N 118.114 118.114 120.077 -1.963 RESID 76 (L): HA 3.672 3.672 4.068 -0.396 RESID 76 (L): C 180.001 180.001 178.838 1.163 RESID 76 (L): CA 58.256 58.256 57.452 0.804 RESID 76 (L): CB 41.619 41.619 40.568 1.051 RESID 76 (L): H 8.153 8.153 7.646 0.507 RESID 77 (R): N 117.830 117.830 118.871 -1.041 RESID 77 (R): HA 3.447 3.447 4.100 -0.653 RESID 77 (R): C 180.889 180.889 179.323 1.566 RESID 77 (R): CA 61.066 61.066 59.111 1.955 RESID 77 (R): CB 29.197 29.197 29.902 -0.705 RESID 77 (R): H 7.945 7.945 7.723 0.222 RESID 78 (G): N 110.202 110.202 107.604 2.598 RESID 78 (G): C 174.807 174.807 175.340 -0.533 RESID 78 (G): CA 46.560 46.560 46.522 0.038 RESID 78 (G): H 8.269 8.269 7.469 0.800 RESID 79 (C): N 115.567 115.567 116.328 -0.761 RESID 79 (C): HA 4.389 4.389 4.643 -0.254 RESID 79 (C): C 173.025 173.025 174.424 -1.399 RESID 79 (C): CA 59.957 59.957 57.487 2.470 RESID 79 (C): CB 27.805 27.805 26.804 1.001 RESID 79 (C): H 7.132 7.132 7.472 -0.340 RESID 80 (E): N 111.759 111.759 116.693 -4.934 RESID 80 (E): HA 3.733 3.733 4.066 -0.334 RESID 80 (E): C 175.827 175.827 175.680 0.147 RESID 80 (E): CA 57.467 57.467 57.871 -0.404 RESID 80 (E): CB 24.717 24.717 27.347 -2.630 RESID 80 (E): H 7.772 7.772 8.000 -0.228 RESID 81 (L): N 124.692 124.692 121.537 3.155 RESID 81 (L): HA 4.691 4.691 4.408 0.283 RESID 81 (L): CA 52.955 52.955 54.064 -1.109 RESID 81 (L): CB 39.391 39.391 40.268 -0.877 RESID 81 (L): H 8.167 8.167 7.586 0.581 RESID 82 (V): N 118.320 118.320 123.644 -5.324 RESID 82 (V): HA 3.177 3.177 3.618 -0.441 RESID 82 (V): CA 66.710 66.710 67.105 -0.395 RESID 82 (V): CB 31.948 31.948 31.827 0.121 RESID 82 (V): H 7.141 7.141 7.756 -0.615 RESID 83 (D): N 118.733 118.733 118.640 0.093 RESID 83 (D): HA 4.332 4.332 4.306 0.026 RESID 83 (D): C 178.674 178.674 178.187 0.487 RESID 83 (D): CA 56.443 56.443 57.896 -1.453 RESID 83 (D): CB 36.829 36.829 40.472 -3.643 RESID 83 (D): H 8.385 8.385 8.876 -0.491 RESID 84 (L): N 121.026 121.026 120.436 0.590 RESID 84 (L): HA 3.979 3.979 4.166 -0.187 RESID 84 (L): C 178.796 178.796 178.653 0.143 RESID 84 (L): CA 57.522 57.522 57.763 -0.241 RESID 84 (L): CB 42.495 42.495 41.632 0.863 RESID 84 (L): H 7.770 7.770 8.013 -0.243 RESID 85 (A): N 121.525 121.525 122.324 -0.799 RESID 85 (A): HA 3.661 3.661 3.957 -0.296 RESID 85 (A): C 179.322 179.322 179.096 0.226 RESID 85 (A): CA 55.841 55.841 55.052 0.789 RESID 85 (A): CB 18.927 18.927 18.218 0.709 RESID 85 (A): H 8.126 8.126 7.697 0.429 RESID 86 (D): N 115.349 115.349 118.835 -3.486 RESID 86 (D): HA 4.273 4.273 4.361 -0.088 RESID 86 (D): C 178.463 178.463 178.549 -0.086 RESID 86 (D): CA 55.711 55.711 57.604 -1.893 RESID 86 (D): CB 37.162 37.162 40.991 -3.829 RESID 86 (D): H 8.410 8.410 8.426 -0.016 RESID 87 (E): N 122.529 122.529 119.286 3.243 RESID 87 (E): HA 4.036 4.036 4.130 -0.094 RESID 87 (E): C 178.508 178.508 179.591 -1.083 RESID 87 (E): CA 59.354 59.354 59.557 -0.203 RESID 87 (E): CB 28.273 28.273 29.693 -1.420 RESID 87 (E): H 8.012 8.012 8.286 -0.274 RESID 88 (V): N 119.148 119.148 119.541 -0.393 RESID 88 (V): HA 3.330 3.330 3.840 -0.510 RESID 88 (V): C 177.240 177.240 178.058 -0.818 RESID 88 (V): CA 67.249 67.249 66.244 1.005 RESID 88 (V): CB 31.529 31.529 31.687 -0.158 RESID 88 (V): H 8.291 8.291 7.652 0.639 RESID 89 (A): N 120.709 120.709 123.180 -2.471 RESID 89 (A): HA 3.915 3.915 3.970 -0.055 RESID 89 (A): C 180.186 180.186 179.193 0.993 RESID 89 (A): CA 56.059 56.059 55.203 0.856 RESID 89 (A): CB 18.235 18.235 18.178 0.057 RESID 89 (A): H 8.548 8.548 8.689 -0.141 RESID 90 (S): N 113.035 113.035 113.539 -0.504 RESID 90 (S): HA 4.047 4.047 4.104 -0.057 RESID 90 (S): C 177.564 177.564 176.456 1.108 RESID 90 (S): CA 61.771 61.771 61.427 0.344 RESID 90 (S): CB 62.907 62.907 63.247 -0.340 RESID 90 (S): H 7.969 7.969 8.324 -0.355 RESID 91 (V): N 123.417 123.417 121.370 2.047 RESID 91 (V): HA 3.347 3.347 3.574 -0.227 RESID 91 (V): C 178.428 178.428 178.244 0.184 RESID 91 (V): CA 66.129 66.129 65.658 0.471 RESID 91 (V): CB 31.771 31.771 31.251 0.520 RESID 91 (V): H 7.713 7.713 7.182 0.531 RESID 92 (Y): N 121.458 121.458 120.302 1.156 RESID 92 (Y): HA 4.191 4.191 4.362 -0.171 RESID 92 (Y): CA 60.994 60.994 60.310 0.684 RESID 92 (Y): CB 38.985 38.985 38.428 0.557 RESID 92 (Y): H 8.395 8.395 8.328 0.067 RESID 93 (Q): N 115.549 115.549 116.722 -1.173 RESID 93 (Q): HA 3.711 3.711 4.095 -0.384 RESID 93 (Q): CA 58.094 58.094 57.815 0.279 RESID 93 (Q): CB 28.298 28.298 29.052 -0.754 RESID 93 (Q): H 8.167 8.167 7.891 0.276 RESID 94 (S): N 115.923 115.923 113.714 2.209 RESID 94 (S): HA 4.096 4.096 4.258 -0.162 RESID 94 (S): CA 60.971 60.971 59.266 1.705 RESID 94 (S): CB 62.635 62.635 64.268 -1.633 RESID 94 (S): H 7.642 7.642 7.664 -0.022 RESID 95 (Y): N 119.565 119.565 122.948 -3.383 RESID 95 (Y): HA 4.759 4.759 4.536 0.223 RESID 95 (Y): C 175.334 175.334 173.882 1.452 RESID 95 (Y): CA 57.698 57.698 56.882 0.816 RESID 95 (Y): CB 39.319 39.319 37.145 2.174 RESID 95 (Y): H 7.069 7.069 7.371 -0.302 RESID 96 (Q): N 119.872 119.872 119.163 0.709 RESID 96 (Q): HA 4.365 4.365 3.907 0.458 RESID 96 (Q): C 173.612 173.612 173.811 -0.199 RESID 96 (Q): CA 54.336 54.336 55.211 -0.875 RESID 96 (Q): CB 28.494 28.494 27.279 1.215 RESID 96 (Q): H 7.409 7.409 8.169 -0.760 RESID 97 (P): HA 4.318 4.318 4.255 0.063 RESID 97 (P): CA 63.014 63.014 64.272 -1.258 RESID 97 (P): CB 32.098 32.098 31.984 0.114 RESID 98 (R): N 121.759 121.759 120.296 1.463 RESID 98 (R): HA 4.342 4.342 4.619 -0.277 RESID 98 (R): C 176.848 176.848 176.536 0.312 RESID 98 (R): CA 56.221 56.221 54.772 1.449 RESID 98 (R): CB 31.087 31.087 29.757 1.330 RESID 98 (R): H 8.423 8.423 7.881 0.542 RESID 99 (T): N 115.292 115.292 117.674 -2.382 RESID 99 (T): HA 4.323 4.323 4.284 0.039 RESID 99 (T): C 174.350 174.350 174.133 0.217 RESID 99 (T): CA 61.906 61.906 64.845 -2.939 RESID 99 (T): CB 70.180 70.180 69.631 0.549 RESID 99 (T): H 8.179 8.179 8.628 -0.449 N HA C CA CB H RESID 1 (M): 6.573 -0.023 1.571 2.400 -1.913 0.797 RESID 2 (P): ----- -0.202 ----- ----- 1.101 ----- RESID 3 (F): -5.188 -0.213 ----- 1.280 -1.177 -1.578 RESID 4 (A): -0.417 -0.369 2.586 0.719 0.856 -0.351 RESID 5 (E): 0.275 -0.100 -0.022 0.613 0.122 -0.289 RESID 6 (D): 2.082 ----- 0.769 -0.366 -1.623 -0.199 RESID 7 (K): -0.086 -0.258 1.097 0.194 0.519 0.884 RESID 8 (T): 2.091 -0.130 ----- 1.524 -1.342 -0.162 RESID 9 (Y): -0.190 0.106 0.078 -0.227 -0.560 0.357 RESID 10 (K): 0.335 -0.177 -0.114 1.152 0.327 -0.032 RESID 11 (Y): 0.425 -0.249 0.053 1.017 -0.627 0.134 RESID 12 (I): 2.514 -1.183 -0.869 2.656 1.201 -0.734 RESID 13 (C): -3.951 -0.129 2.010 3.068 0.446 -0.363 RESID 14 (R): 0.308 -0.138 0.494 -0.133 -0.224 0.239 RESID 15 (N): 1.866 0.110 ----- -0.004 0.481 0.011 RESID 16 (F): -1.510 -0.170 1.460 1.099 1.286 -0.922 RESID 17 (S): -0.126 0.063 0.972 2.194 -0.261 0.110 RESID 18 (N): -2.193 -0.213 0.010 -0.402 -0.596 -0.087 RESID 19 (F): -0.914 -0.509 -0.993 0.641 0.165 0.411 RESID 20 (C): -3.410 -0.244 -0.554 1.057 0.630 -0.732 RESID 21 (N): -0.056 -0.022 0.290 0.459 -1.307 0.440 RESID 22 (V): 1.255 -0.615 -0.494 1.683 -1.812 0.001 RESID 23 (D): 5.688 ----- ----- -1.121 -3.104 0.014 RESID 24 (V): 1.702 -0.612 -0.128 2.646 -0.352 0.626 RESID 25 (V): -1.585 -0.252 0.507 1.383 0.028 0.204 RESID 26 (E): -3.477 -0.056 -0.906 -1.267 -0.756 -1.334 RESID 27 (I): -5.325 0.569 ----- -2.192 1.507 0.376 RESID 28 (L): 1.558 -0.143 -0.454 -0.062 0.591 -0.486 RESID 29 (P): ----- -0.070 ----- ----- 0.380 ----- RESID 30 (Y): -1.665 -0.076 -1.147 -0.789 -0.165 0.107 RESID 31 (L): -2.193 0.103 -0.873 -0.359 0.159 0.215 RESID 32 (P): ----- -0.217 ----- ----- 1.245 ----- RESID 33 (C): -7.348 -0.283 0.652 -1.707 -0.753 -1.301 RESID 34 (L): 3.712 0.006 0.569 0.411 -2.099 0.355 RESID 35 (T): -2.072 -0.122 -0.365 -0.488 1.172 0.310 RESID 36 (A): -3.164 -0.124 1.104 0.314 -0.697 0.148 RESID 37 (R): -0.039 -0.040 1.088 0.089 0.516 -0.625 RESID 38 (D): -0.325 -0.219 0.381 -0.838 0.236 0.169 RESID 39 (Q): 0.071 -0.336 -0.396 2.205 -0.414 0.567 RESID 40 (D): -3.206 -0.078 0.554 -1.285 -2.945 0.090 RESID 41 (R): 0.872 0.003 0.962 -0.116 0.015 0.190 RESID 42 (L): 1.543 -0.247 -0.258 0.300 0.427 -0.066 RESID 43 (R): -0.058 -0.069 0.639 1.065 -0.030 0.110 RESID 44 (A): 1.344 -0.011 1.215 0.166 -0.385 -0.637 RESID 45 (T): 0.177 -0.217 ----- 0.443 0.394 0.000 RESID 46 (C): 1.550 -0.273 1.836 0.478 -1.177 0.175 RESID 47 (T): 1.560 -0.120 ----- 0.356 0.484 0.224 RESID 48 (L): 0.466 -0.117 ----- 1.147 0.961 0.042 RESID 49 (S): 0.843 0.024 -0.227 1.702 -0.166 0.733 RESID 50 (G): -2.521 ----- 1.281 -1.528 ----- -0.359 RESID 51 (N): 2.816 -0.563 0.106 5.679 2.749 0.751 RESID 52 (R): -1.965 0.106 1.399 0.525 -0.165 0.138 RESID 53 (D): 0.008 -0.118 0.754 -1.376 -2.268 0.754 RESID 54 (T): -1.654 -0.459 ----- 0.873 -1.809 -0.116 RESID 55 (L): 3.503 -0.436 -0.538 -1.672 0.310 0.036 RESID 56 (W): -3.322 -0.384 1.147 0.888 -0.395 -0.315 RESID 57 (H): -4.119 0.147 0.039 -0.603 -2.700 -1.213 RESID 58 (L): 2.140 0.098 0.467 0.856 -0.556 0.490 RESID 59 (F): 0.791 0.424 -0.898 -1.546 -0.669 -0.322 RESID 60 (N): -1.535 -0.201 0.304 0.991 1.021 0.019 RESID 61 (T): -0.446 -0.209 ----- 0.130 0.427 0.062 RESID 62 (L): -0.232 -0.339 -1.359 -0.311 1.645 -0.091 RESID 63 (Q): -5.583 -1.846 -1.327 -0.925 -2.179 -0.861 RESID 64 (R): -1.300 -0.249 0.336 0.515 -0.287 -0.738 RESID 65 (R): -0.143 -0.003 -1.362 -0.894 -1.119 0.009 RESID 66 (P): ----- 0.108 ----- ----- 0.556 ----- RESID 67 (G): 5.591 ----- 1.951 1.062 ----- 1.434 RESID 68 (W): -3.603 -0.228 1.161 0.173 0.900 0.189 RESID 69 (V): 1.455 -0.529 0.167 0.434 -0.508 -0.618 RESID 70 (E): -1.992 0.056 1.907 0.121 -1.316 -0.971 RESID 71 (Y): -2.077 0.106 0.348 1.383 -0.036 -0.154 RESID 72 (F): 0.432 0.265 ----- -0.140 0.784 0.576 RESID 73 (I): 0.073 -0.445 -0.182 3.122 2.546 0.592 RESID 74 (A): -0.202 -0.181 3.070 1.697 0.174 -0.189 RESID 75 (A): 1.554 -0.239 -0.024 0.543 0.857 1.160 RESID 76 (L): -1.963 -0.396 1.163 0.804 1.051 0.507 RESID 77 (R): -1.041 -0.653 1.566 1.955 -0.705 0.222 RESID 78 (G): 2.598 ----- -0.533 0.038 ----- 0.800 RESID 79 (C): -0.761 -0.254 -1.399 2.470 1.001 -0.340 RESID 80 (E): -4.934 -0.334 0.147 -0.404 -2.630 -0.228 RESID 81 (L): 3.155 0.283 ----- -1.109 -0.877 0.581 RESID 82 (V): -5.324 -0.441 ----- -0.395 0.121 -0.615 RESID 83 (D): 0.093 0.026 0.487 -1.453 -3.643 -0.491 RESID 84 (L): 0.590 -0.187 0.143 -0.241 0.863 -0.243 RESID 85 (A): -0.799 -0.296 0.226 0.789 0.709 0.429 RESID 86 (D): -3.486 -0.088 -0.086 -1.893 -3.829 -0.016 RESID 87 (E): 3.243 -0.094 -1.083 -0.203 -1.420 -0.274 RESID 88 (V): -0.393 -0.510 -0.818 1.005 -0.158 0.639 RESID 89 (A): -2.471 -0.055 0.993 0.856 0.057 -0.141 RESID 90 (S): -0.504 -0.057 1.108 0.344 -0.340 -0.355 RESID 91 (V): 2.047 -0.227 0.184 0.471 0.520 0.531 RESID 92 (Y): 1.156 -0.171 ----- 0.684 0.557 0.067 RESID 93 (Q): -1.173 -0.384 ----- 0.279 -0.754 0.276 RESID 94 (S): 2.209 -0.162 ----- 1.705 -1.633 -0.022 RESID 95 (Y): -3.383 0.223 1.452 0.816 2.174 -0.302 RESID 96 (Q): 0.709 0.458 -0.199 -0.875 1.215 -0.760 RESID 97 (P): ----- 0.063 ----- -1.258 0.114 ----- RESID 98 (R): 1.463 -0.277 0.312 1.449 1.330 0.542 RESID 99 (T): -2.382 0.039 0.217 -2.939 0.549 -0.449 DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 95 Average Difference: 0.368 +/- 2.532 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 101 Average Difference: 0.158 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 79 Average Difference: -0.334 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 96 Average Difference: -0.379 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 97 Average Difference: 0.154 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 95 Average Difference: 0.013 +/- 0.543 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 115.834 -0.141 RESID 0 (S): HA 4.531 4.531 4.877 -0.346 RESID 0 (S): C 174.557 174.557 174.101 0.456 RESID 0 (S): CA 58.478 58.478 57.997 0.481 RESID 0 (S): CB 64.380 64.380 64.374 0.006 RESID 0 (S): H 8.631 8.631 8.550 0.081 RESID 1 (M): N 123.111 123.111 121.651 1.460 RESID 1 (M): HA 4.728 4.728 4.765 -0.037 RESID 1 (M): C 174.846 174.846 173.892 0.954 RESID 1 (M): CA 55.655 55.655 53.454 2.201 RESID 1 (M): CB 32.035 32.035 33.165 -1.130 RESID 1 (M): H 8.641 8.641 8.308 0.333 RESID 2 (P): HA 4.477 4.477 4.768 -0.291 RESID 2 (P): CB 32.000 32.000 32.446 -0.446 RESID 3 (F): N 121.126 121.126 121.939 -0.813 RESID 3 (F): HA 4.366 4.366 4.496 -0.130 RESID 3 (F): CA 60.862 60.862 60.528 0.334 RESID 3 (F): CB 39.368 39.368 40.886 -1.518 RESID 3 (F): H 8.177 8.177 8.640 -0.463 RESID 4 (A): N 121.170 121.170 121.298 -0.128 RESID 4 (A): HA 3.835 3.835 4.071 -0.236 RESID 4 (A): C 181.522 181.522 178.704 2.818 RESID 4 (A): CA 55.454 55.454 54.972 0.482 RESID 4 (A): CB 19.436 19.436 18.584 0.852 RESID 4 (A): H 8.444 8.444 8.790 -0.346 RESID 5 (E): N 118.932 118.932 118.937 -0.005 RESID 5 (E): HA 3.855 3.855 3.767 0.088 RESID 5 (E): C 177.971 177.971 178.250 -0.279 RESID 5 (E): CA 60.631 60.631 59.902 0.729 RESID 5 (E): CB 28.761 28.761 28.690 0.071 RESID 5 (E): H 8.454 8.454 8.743 -0.289 RESID 6 (D): N 120.471 120.471 118.251 2.220 RESID 6 (D): C 178.885 178.885 178.093 0.792 RESID 6 (D): CA 57.072 57.072 57.231 -0.159 RESID 6 (D): CB 39.132 39.132 40.603 -1.471 RESID 6 (D): H 8.316 8.316 8.409 -0.093 RESID 7 (K): N 118.335 118.335 118.497 -0.162 RESID 7 (K): HA 3.690 3.690 3.973 -0.283 RESID 7 (K): C 180.080 180.080 178.935 1.145 RESID 7 (K): CA 58.720 58.720 58.504 0.216 RESID 7 (K): CB 31.794 31.794 31.206 0.588 RESID 7 (K): H 8.249 8.249 7.280 0.969 RESID 8 (T): N 119.222 119.222 115.763 3.459 RESID 8 (T): HA 3.975 3.975 4.049 -0.074 RESID 8 (T): CA 68.453 68.453 65.836 2.617 RESID 8 (T): CB 67.387 67.387 68.907 -1.520 RESID 8 (T): H 7.897 7.897 8.107 -0.210 RESID 9 (Y): N 123.054 123.054 122.688 0.366 RESID 9 (Y): HA 4.253 4.253 4.159 0.094 RESID 9 (Y): C 177.441 177.441 177.009 0.432 RESID 9 (Y): CA 61.898 61.898 62.191 -0.293 RESID 9 (Y): CB 37.849 37.849 38.369 -0.520 RESID 9 (Y): H 8.605 8.605 8.115 0.490 RESID 10 (K): N 118.366 118.366 118.692 -0.326 RESID 10 (K): HA 3.594 3.594 3.617 -0.023 RESID 10 (K): C 178.885 178.885 178.749 0.136 RESID 10 (K): CA 60.044 60.044 59.575 0.469 RESID 10 (K): CB 32.045 32.045 32.193 -0.148 RESID 10 (K): H 8.066 8.066 7.725 0.341 RESID 11 (Y): N 120.539 120.539 120.573 -0.034 RESID 11 (Y): HA 3.990 3.990 4.138 -0.148 RESID 11 (Y): C 178.233 178.233 177.123 1.110 RESID 11 (Y): CA 62.528 62.528 61.391 1.137 RESID 11 (Y): CB 38.363 38.363 38.713 -0.350 RESID 11 (Y): H 7.875 7.875 7.987 -0.112 RESID 12 (I): N 121.893 121.893 116.304 5.589 RESID 12 (I): HA 3.096 3.096 3.818 -0.722 RESID 12 (I): C 177.015 177.015 177.996 -0.981 RESID 12 (I): CA 65.763 65.763 61.979 3.784 RESID 12 (I): CB 37.552 37.552 37.141 0.411 RESID 12 (I): H 8.154 8.154 7.955 0.199 RESID 13 (C): N 113.894 113.894 120.149 -6.255 RESID 13 (C): HA 3.887 3.887 3.891 -0.004 RESID 13 (C): C 178.288 178.288 177.267 1.021 RESID 13 (C): CA 64.337 64.337 62.042 2.295 RESID 13 (C): CB 27.005 27.005 26.288 0.717 RESID 13 (C): H 7.551 7.551 8.356 -0.805 RESID 14 (R): N 119.228 119.228 119.158 0.070 RESID 14 (R): HA 4.070 4.070 4.090 -0.020 RESID 14 (R): C 177.127 177.127 176.477 0.650 RESID 14 (R): CA 58.494 58.494 58.273 0.221 RESID 14 (R): CB 30.422 30.422 29.572 0.850 RESID 14 (R): H 7.991 7.991 7.723 0.268 RESID 15 (N): N 117.367 117.367 115.615 1.752 RESID 15 (N): HA 4.969 4.969 4.941 0.028 RESID 15 (N): CA 52.763 52.763 51.810 0.953 RESID 15 (N): CB 38.585 38.585 39.262 -0.677 RESID 15 (N): H 7.643 7.643 7.772 -0.129 RESID 16 (F): N 122.356 122.356 123.339 -0.983 RESID 16 (F): HA 4.216 4.216 3.984 0.232 RESID 16 (F): C 178.084 178.084 177.021 1.063 RESID 16 (F): CA 63.177 63.177 61.731 1.446 RESID 16 (F): CB 40.589 40.589 39.206 1.383 RESID 16 (F): H 6.992 6.992 7.555 -0.563 RESID 17 (S): N 112.937 112.937 112.260 0.677 RESID 17 (S): HA 4.199 4.199 3.992 0.207 RESID 17 (S): C 176.726 176.726 176.234 0.492 RESID 17 (S): CA 62.052 62.052 60.324 1.728 RESID 17 (S): CB 62.552 62.552 62.994 -0.442 RESID 17 (S): H 8.840 8.840 8.455 0.385 RESID 18 (N): N 118.809 118.809 121.446 -2.637 RESID 18 (N): HA 4.358 4.358 4.611 -0.253 RESID 18 (N): C 175.967 175.967 176.057 -0.090 RESID 18 (N): CA 54.910 54.910 55.316 -0.406 RESID 18 (N): CB 37.828 37.828 38.763 -0.935 RESID 18 (N): H 8.130 8.130 8.597 -0.467 RESID 19 (F): N 115.750 115.750 117.287 -1.537 RESID 19 (F): HA 4.285 4.285 4.652 -0.367 RESID 19 (F): C 175.370 175.370 176.118 -0.748 RESID 19 (F): CA 58.862 58.862 57.947 0.915 RESID 19 (F): CB 39.878 39.878 39.029 0.848 RESID 19 (F): H 8.062 8.062 7.799 0.263 RESID 20 (C): N 113.958 113.958 118.314 -4.356 RESID 20 (C): HA 3.943 3.943 4.665 -0.722 RESID 20 (C): C 173.823 173.823 174.922 -1.099 RESID 20 (C): CA 61.788 61.788 58.327 3.461 RESID 20 (C): CB 27.383 27.383 26.951 0.432 RESID 20 (C): H 6.850 6.850 7.404 -0.554 RESID 21 (N): N 116.691 116.691 117.173 -0.482 RESID 21 (N): HA 4.744 4.744 4.766 -0.022 RESID 21 (N): C 175.299 175.299 174.647 0.652 RESID 21 (N): CA 53.290 53.290 53.372 -0.082 RESID 21 (N): CB 38.313 38.313 38.792 -0.479 RESID 21 (N): H 8.251 8.251 7.765 0.486 RESID 22 (V): N 122.431 122.431 119.042 3.389 RESID 22 (V): HA 3.550 3.550 4.157 -0.607 RESID 22 (V): C 174.034 174.034 174.268 -0.234 RESID 22 (V): CA 63.937 63.937 60.782 3.155 RESID 22 (V): CB 31.523 31.523 34.165 -2.642 RESID 22 (V): H 7.573 7.573 7.335 0.238 RESID 23 (D): N 127.219 127.219 124.472 2.747 RESID 23 (D): CA 52.186 52.186 53.836 -1.650 RESID 23 (D): CB 38.793 38.793 41.506 -2.713 RESID 23 (D): H 8.687 8.687 8.616 0.071 RESID 24 (V): N 127.835 127.835 125.720 2.115 RESID 24 (V): HA 3.293 3.293 3.915 -0.622 RESID 24 (V): C 176.867 176.867 177.417 -0.550 RESID 24 (V): CA 67.163 67.163 65.550 1.613 RESID 24 (V): CB 32.015 32.015 31.392 0.623 RESID 24 (V): H 9.409 9.409 8.642 0.767 RESID 25 (V): N 114.324 114.324 115.569 -1.245 RESID 25 (V): HA 3.519 3.519 3.915 -0.396 RESID 25 (V): C 178.006 178.006 177.487 0.519 RESID 25 (V): CA 66.688 66.688 64.481 2.207 RESID 25 (V): CB 31.532 31.532 31.299 0.233 RESID 25 (V): H 8.038 8.038 7.625 0.413 RESID 26 (E): N 117.009 117.009 119.353 -2.344 RESID 26 (E): HA 4.091 4.091 4.207 -0.117 RESID 26 (E): C 177.303 177.303 178.328 -1.025 RESID 26 (E): CA 57.432 57.432 58.578 -1.147 RESID 26 (E): CB 28.965 28.965 29.839 -0.874 RESID 26 (E): H 7.220 7.220 8.491 -1.271 RESID 27 (I): N 114.080 114.080 118.832 -4.752 RESID 27 (I): HA 4.361 4.361 3.795 0.566 RESID 27 (I): CA 62.732 62.732 64.810 -2.078 RESID 27 (I): CB 39.591 39.591 38.097 1.494 RESID 27 (I): H 7.647 7.647 7.345 0.302 RESID 28 (L): N 121.867 121.867 119.931 1.936 RESID 28 (L): HA 3.937 3.937 4.136 -0.199 RESID 28 (L): C 175.756 175.756 176.713 -0.957 RESID 28 (L): CA 59.967 59.967 60.205 -0.237 RESID 28 (L): CB 39.513 39.513 38.816 0.697 RESID 28 (L): H 7.434 7.434 7.430 0.004 RESID 29 (P): HA 4.210 4.210 4.323 -0.113 RESID 29 (P): CB 31.310 31.310 31.095 0.215 RESID 30 (Y): N 113.832 113.832 116.967 -3.135 RESID 30 (Y): HA 4.502 4.502 4.467 0.035 RESID 30 (Y): C 174.386 174.386 175.356 -0.970 RESID 30 (Y): CA 57.694 57.694 60.202 -2.508 RESID 30 (Y): CB 39.099 39.099 39.605 -0.506 RESID 30 (Y): H 7.628 7.628 7.619 0.009 RESID 31 (L): N 118.331 118.331 119.295 -0.964 RESID 31 (L): HA 4.877 4.877 4.748 0.129 RESID 31 (L): C 173.849 173.849 175.547 -1.698 RESID 31 (L): CA 51.692 51.692 51.793 -0.101 RESID 31 (L): CB 42.802 42.802 41.956 0.846 RESID 31 (L): H 7.619 7.619 7.402 0.217 RESID 32 (P): HA 4.355 4.355 4.388 -0.033 RESID 32 (P): CB 31.410 31.410 31.729 -0.319 RESID 33 (C): N 110.978 110.978 114.238 -3.260 RESID 33 (C): HA 4.341 4.341 4.190 0.151 RESID 33 (C): C 174.139 174.139 174.435 -0.296 RESID 33 (C): CA 56.212 56.212 58.071 -1.859 RESID 33 (C): CB 28.922 28.922 27.850 1.072 RESID 33 (C): H 6.414 6.414 7.409 -0.995 RESID 34 (L): N 123.111 123.111 122.196 0.915 RESID 34 (L): HA 4.606 4.606 4.413 0.193 RESID 34 (L): C 176.646 176.646 175.941 0.705 RESID 34 (L): CA 53.891 53.891 54.126 -0.235 RESID 34 (L): CB 42.691 42.691 42.851 -0.160 RESID 34 (L): H 7.550 7.550 7.196 0.354 RESID 35 (T): N 113.831 113.831 116.881 -3.050 RESID 35 (T): HA 4.205 4.205 4.266 -0.061 RESID 35 (T): C 175.324 175.324 175.849 -0.525 RESID 35 (T): CA 61.200 61.200 61.858 -0.658 RESID 35 (T): CB 71.318 71.318 70.057 1.261 RESID 35 (T): H 8.586 8.586 8.005 0.581 RESID 36 (A): N 124.128 124.128 127.793 -3.665 RESID 36 (A): HA 3.924 3.924 4.017 -0.093 RESID 36 (A): C 180.397 180.397 179.840 0.557 RESID 36 (A): CA 55.920 55.920 55.841 0.079 RESID 36 (A): CB 17.803 17.803 18.567 -0.764 RESID 36 (A): H 8.836 8.836 8.817 0.019 RESID 37 (R): N 116.793 116.793 118.298 -1.505 RESID 37 (R): HA 3.986 3.986 4.076 -0.090 RESID 37 (R): C 179.272 179.272 177.998 1.274 RESID 37 (R): CA 59.232 59.232 59.477 -0.245 RESID 37 (R): CB 29.905 29.905 29.648 0.257 RESID 37 (R): H 8.060 8.060 8.740 -0.680 RESID 38 (D): N 120.030 120.030 119.264 0.766 RESID 38 (D): HA 4.248 4.248 4.382 -0.134 RESID 38 (D): C 178.885 178.885 178.432 0.453 RESID 38 (D): CA 57.187 57.187 58.068 -0.881 RESID 38 (D): CB 40.933 40.933 40.236 0.697 RESID 38 (D): H 7.782 7.782 8.334 -0.552 RESID 39 (Q): N 118.223 118.223 118.774 -0.551 RESID 39 (Q): HA 3.665 3.665 3.915 -0.250 RESID 39 (Q): C 178.041 178.041 177.967 0.074 RESID 39 (Q): CA 60.601 60.601 59.108 1.493 RESID 39 (Q): CB 27.797 27.797 28.696 -0.899 RESID 39 (Q): H 8.476 8.476 8.380 0.096 RESID 40 (D): N 117.908 117.908 120.190 -2.282 RESID 40 (D): HA 4.253 4.253 4.260 -0.007 RESID 40 (D): C 178.639 178.639 178.099 0.540 RESID 40 (D): CA 56.400 56.400 57.533 -1.133 RESID 40 (D): CB 38.028 38.028 40.769 -2.741 RESID 40 (D): H 8.386 8.386 8.380 0.006 RESID 41 (R): N 120.990 120.990 119.239 1.751 RESID 41 (R): HA 4.042 4.042 3.929 0.113 RESID 41 (R): C 179.795 179.795 178.154 1.641 RESID 41 (R): CA 59.445 59.445 59.803 -0.358 RESID 41 (R): CB 30.258 30.258 30.175 0.083 RESID 41 (R): H 8.130 8.130 7.877 0.253 RESID 42 (L): N 121.219 121.219 118.771 2.448 RESID 42 (L): HA 3.935 3.935 4.120 -0.185 RESID 42 (L): C 178.850 178.850 178.849 0.001 RESID 42 (L): CA 58.267 58.267 57.324 0.943 RESID 42 (L): CB 42.033 42.033 41.564 0.469 RESID 42 (L): H 8.179 8.179 7.360 0.819 RESID 43 (R): N 119.310 119.310 120.106 -0.796 RESID 43 (R): HA 3.724 3.724 3.788 -0.064 RESID 43 (R): C 179.099 179.099 178.430 0.669 RESID 43 (R): CA 60.814 60.814 59.922 0.892 RESID 43 (R): CB 30.179 30.179 30.256 -0.077 RESID 43 (R): H 8.296 8.296 8.640 -0.344 RESID 44 (A): N 121.305 121.305 118.531 2.774 RESID 44 (A): HA 4.103 4.103 4.200 -0.097 RESID 44 (A): C 180.924 180.924 178.987 1.937 RESID 44 (A): CA 55.225 55.225 54.694 0.531 RESID 44 (A): CB 18.096 18.096 18.508 -0.412 RESID 44 (A): H 7.774 7.774 7.668 0.106 RESID 45 (T): N 115.017 115.017 114.468 0.549 RESID 45 (T): HA 3.879 3.879 4.159 -0.280 RESID 45 (T): CA 66.327 66.327 65.672 0.655 RESID 45 (T): CB 68.809 68.809 68.729 0.080 RESID 45 (T): H 8.167 8.167 7.311 0.856 RESID 46 (C): N 123.609 123.609 120.691 2.918 RESID 46 (C): HA 4.019 4.019 4.368 -0.349 RESID 46 (C): C 178.077 178.077 175.518 2.559 RESID 46 (C): CA 62.945 62.945 61.881 1.064 RESID 46 (C): CB 26.139 26.139 26.597 -0.458 RESID 46 (C): H 8.084 8.084 8.361 -0.277 RESID 47 (T): N 115.520 115.520 114.973 0.547 RESID 47 (T): HA 3.915 3.915 4.147 -0.232 RESID 47 (T): CA 66.063 66.063 65.779 0.284 RESID 47 (T): CB 69.245 69.245 68.742 0.503 RESID 47 (T): H 7.735 7.735 7.564 0.171 RESID 48 (L): N 120.099 120.099 120.825 -0.726 RESID 48 (L): HA 4.226 4.226 4.355 -0.129 RESID 48 (L): CA 57.563 57.563 56.842 0.721 RESID 48 (L): CB 43.625 43.625 42.700 0.925 RESID 48 (L): H 7.464 7.464 7.430 0.034 RESID 49 (S): N 111.979 111.979 111.731 0.248 RESID 49 (S): HA 4.661 4.661 4.525 0.136 RESID 49 (S): C 175.581 175.581 175.772 -0.191 RESID 49 (S): CA 59.590 59.590 58.978 0.612 RESID 49 (S): CB 65.335 65.335 64.382 0.953 RESID 49 (S): H 8.781 8.781 8.489 0.291 RESID 50 (G): N 110.194 110.194 110.413 -0.219 RESID 50 (G): C 175.123 175.123 174.128 0.995 RESID 50 (G): CA 44.902 44.902 46.312 -1.410 RESID 50 (G): H 7.955 7.955 8.127 -0.172 RESID 51 (N): N 121.050 121.050 120.893 0.157 RESID 51 (N): HA 4.250 4.250 4.901 -0.651 RESID 51 (N): C 176.403 176.403 176.266 0.137 RESID 51 (N): CA 59.303 59.303 53.572 5.731 RESID 51 (N): CB 41.599 41.599 39.532 2.067 RESID 51 (N): H 8.898 8.898 7.933 0.965 RESID 52 (R): N 119.825 119.825 122.122 -2.297 RESID 52 (R): HA 4.038 4.038 3.927 0.111 RESID 52 (R): C 178.850 178.850 177.635 1.215 RESID 52 (R): CA 61.064 61.064 60.389 0.675 RESID 52 (R): CB 30.023 30.023 30.048 -0.025 RESID 52 (R): H 8.696 8.696 8.603 0.093 RESID 53 (D): N 116.032 116.032 117.255 -1.223 RESID 53 (D): HA 4.546 4.546 4.606 -0.060 RESID 53 (D): C 178.996 178.996 178.864 0.132 RESID 53 (D): CA 56.079 56.079 57.370 -1.291 RESID 53 (D): CB 38.371 38.371 40.900 -2.529 RESID 53 (D): H 9.036 9.036 8.049 0.987 RESID 54 (T): N 115.848 115.848 117.511 -1.663 RESID 54 (T): HA 3.746 3.746 4.311 -0.565 RESID 54 (T): CA 67.885 67.885 65.992 1.893 RESID 54 (T): CB 66.953 66.953 69.220 -2.267 RESID 54 (T): H 7.782 7.782 7.926 -0.144 RESID 55 (L): N 125.987 125.987 123.698 2.289 RESID 55 (L): HA 3.554 3.554 4.196 -0.642 RESID 55 (L): C 177.901 177.901 177.963 -0.062 RESID 55 (L): CA 58.453 58.453 58.794 -0.341 RESID 55 (L): CB 41.863 41.863 41.866 -0.003 RESID 55 (L): H 8.740 8.740 8.525 0.215 RESID 56 (W): N 116.672 116.672 120.696 -4.024 RESID 56 (W): HA 4.080 4.080 4.284 -0.204 RESID 56 (W): C 179.588 179.588 178.083 1.505 RESID 56 (W): CA 61.481 61.481 61.609 -0.129 RESID 56 (W): CB 29.192 29.192 29.308 -0.116 RESID 56 (W): H 7.642 7.642 8.490 -0.848 RESID 57 (H): N 115.754 115.754 117.680 -1.926 RESID 57 (H): HA 4.276 4.276 4.115 0.161 RESID 57 (H): C 177.514 177.514 177.595 -0.081 RESID 57 (H): CA 58.952 58.952 59.802 -0.850 RESID 57 (H): CB 28.002 28.002 29.802 -1.800 RESID 57 (H): H 7.407 7.407 7.784 -0.377 RESID 58 (L): N 123.934 123.934 122.560 1.374 RESID 58 (L): HA 3.787 3.787 3.861 -0.074 RESID 58 (L): C 178.115 178.115 177.451 0.664 RESID 58 (L): CA 58.909 58.909 58.493 0.416 RESID 58 (L): CB 40.815 40.815 41.551 -0.736 RESID 58 (L): H 8.996 8.996 8.374 0.622 RESID 59 (F): N 117.721 117.721 116.853 0.868 RESID 59 (F): HA 3.935 3.935 3.708 0.227 RESID 59 (F): C 176.987 176.987 177.999 -1.012 RESID 59 (F): CA 60.113 60.113 62.075 -1.962 RESID 59 (F): CB 36.960 36.960 37.946 -0.986 RESID 59 (F): H 8.201 8.201 8.268 -0.067 RESID 60 (N): N 115.695 115.695 117.446 -1.751 RESID 60 (N): HA 3.919 3.919 4.251 -0.332 RESID 60 (N): C 176.670 176.670 176.803 -0.133 RESID 60 (N): CA 56.756 56.756 55.797 0.959 RESID 60 (N): CB 39.318 39.318 38.284 1.034 RESID 60 (N): H 7.666 7.666 7.975 -0.309 RESID 61 (T): N 115.110 115.110 116.414 -1.304 RESID 61 (T): HA 3.733 3.733 4.035 -0.302 RESID 61 (T): CA 66.319 66.319 65.994 0.325 RESID 61 (T): CB 69.174 69.174 69.163 0.011 RESID 61 (T): H 7.782 7.782 7.709 0.073 RESID 62 (L): N 121.559 121.559 121.901 -0.342 RESID 62 (L): HA 3.489 3.489 3.800 -0.311 RESID 62 (L): C 176.600 176.600 178.184 -1.584 RESID 62 (L): CA 57.965 57.965 57.906 0.059 RESID 62 (L): CB 42.335 42.335 40.862 1.473 RESID 62 (L): H 8.362 8.362 8.310 0.052 RESID 63 (Q): N 109.150 109.150 115.935 -6.785 RESID 63 (Q): HA 2.077 2.077 3.907 -1.830 RESID 63 (Q): C 175.194 175.194 176.873 -1.679 RESID 63 (Q): CA 56.266 56.266 57.666 -1.400 RESID 63 (Q): CB 25.694 25.694 27.947 -2.253 RESID 63 (Q): H 6.458 6.458 7.389 -0.931 RESID 64 (R): N 116.029 116.029 117.792 -1.763 RESID 64 (R): HA 4.098 4.098 4.298 -0.200 RESID 64 (R): C 176.459 176.459 176.208 0.251 RESID 64 (R): CA 56.143 56.143 56.265 -0.122 RESID 64 (R): CB 30.584 30.584 30.811 -0.227 RESID 64 (R): H 6.596 6.596 7.304 -0.708 RESID 65 (R): N 120.422 120.422 119.526 0.896 RESID 65 (R): HA 4.834 4.834 4.869 -0.035 RESID 65 (R): C 173.436 173.436 173.897 -0.461 RESID 65 (R): CA 51.545 51.545 51.676 -0.131 RESID 65 (R): CB 28.996 28.996 30.354 -1.358 RESID 65 (R): H 7.932 7.932 7.707 0.225 RESID 66 (P): HA 4.574 4.574 4.447 0.127 RESID 66 (P): CB 32.059 32.059 31.404 0.654 RESID 67 (G): N 111.953 111.953 114.348 -2.395 RESID 67 (G): C 177.057 177.057 175.093 1.964 RESID 67 (G): CA 46.307 46.307 44.762 1.545 RESID 67 (G): H 9.198 9.198 8.237 0.961 RESID 68 (W): N 117.467 117.467 119.420 -1.953 RESID 68 (W): HA 4.342 4.342 5.151 -0.809 RESID 68 (W): C 177.690 177.690 175.557 2.133 RESID 68 (W): CA 60.116 60.116 58.387 1.729 RESID 68 (W): CB 29.190 29.190 29.663 -0.473 RESID 68 (W): H 7.647 7.647 8.035 -0.388 RESID 69 (V): N 121.482 121.482 119.506 1.976 RESID 69 (V): HA 2.637 2.637 3.333 -0.696 RESID 69 (V): C 177.993 177.993 177.419 0.574 RESID 69 (V): CA 67.466 67.466 65.814 1.652 RESID 69 (V): CB 30.026 30.026 30.233 -0.207 RESID 69 (V): H 6.666 6.666 7.482 -0.816 RESID 70 (E): N 116.350 116.350 119.185 -2.835 RESID 70 (E): HA 3.825 3.825 3.801 0.024 RESID 70 (E): C 180.362 180.362 178.830 1.532 RESID 70 (E): CA 59.221 59.221 59.512 -0.291 RESID 70 (E): CB 27.305 27.305 28.595 -1.290 RESID 70 (E): H 7.410 7.410 8.571 -1.161 RESID 71 (Y): N 116.750 116.750 117.716 -0.966 RESID 71 (Y): HA 4.450 4.450 4.441 0.009 RESID 71 (Y): C 178.411 178.411 177.840 0.571 RESID 71 (Y): CA 61.602 61.602 59.966 1.636 RESID 71 (Y): CB 38.355 38.355 38.653 -0.298 RESID 71 (Y): H 7.159 7.159 7.272 -0.113 RESID 72 (F): N 121.610 121.610 121.732 -0.122 RESID 72 (F): HA 4.502 4.502 4.231 0.271 RESID 72 (F): CA 60.820 60.820 61.307 -0.487 RESID 72 (F): CB 40.049 40.049 39.369 0.680 RESID 72 (F): H 9.007 9.007 8.264 0.743 RESID 73 (I): N 119.200 119.200 117.982 1.218 RESID 73 (I): HA 3.180 3.180 3.530 -0.350 RESID 73 (I): C 177.620 177.620 177.635 -0.015 RESID 73 (I): CA 67.197 67.197 63.817 3.380 RESID 73 (I): CB 39.023 39.023 36.073 2.950 RESID 73 (I): H 8.644 8.644 8.692 -0.048 RESID 74 (A): N 119.624 119.624 120.386 -0.762 RESID 74 (A): HA 3.954 3.954 4.012 -0.058 RESID 74 (A): C 181.030 181.030 179.065 1.965 RESID 74 (A): CA 55.411 55.411 54.535 0.876 RESID 74 (A): CB 18.136 18.136 18.012 0.124 RESID 74 (A): H 7.476 7.476 7.900 -0.424 RESID 75 (A): N 123.625 123.625 122.521 1.104 RESID 75 (A): HA 3.838 3.838 3.476 0.362 RESID 75 (A): C 179.272 179.272 179.134 0.138 RESID 75 (A): CA 55.102 55.102 54.540 0.562 RESID 75 (A): CB 19.593 19.593 18.349 1.244 RESID 75 (A): H 8.524 8.524 7.240 1.284 RESID 76 (L): N 118.114 118.114 119.541 -1.427 RESID 76 (L): HA 3.672 3.672 4.048 -0.376 RESID 76 (L): C 180.001 180.001 178.925 1.076 RESID 76 (L): CA 58.256 58.256 56.515 1.741 RESID 76 (L): CB 41.619 41.619 39.898 1.721 RESID 76 (L): H 8.153 8.153 7.468 0.685 RESID 77 (R): N 117.830 117.830 119.625 -1.795 RESID 77 (R): HA 3.447 3.447 3.977 -0.530 RESID 77 (R): C 180.889 180.889 178.634 2.255 RESID 77 (R): CA 61.066 61.066 59.241 1.825 RESID 77 (R): CB 29.197 29.197 30.104 -0.907 RESID 77 (R): H 7.945 7.945 7.914 0.031 RESID 78 (G): N 110.202 110.202 105.776 4.426 RESID 78 (G): C 174.807 174.807 176.028 -1.221 RESID 78 (G): CA 46.560 46.560 46.407 0.153 RESID 78 (G): H 8.269 8.269 7.977 0.292 RESID 79 (C): N 115.567 115.567 119.241 -3.674 RESID 79 (C): HA 4.389 4.389 4.470 -0.081 RESID 79 (C): C 173.025 173.025 175.147 -2.122 RESID 79 (C): CA 59.957 59.957 59.707 0.250 RESID 79 (C): CB 27.805 27.805 28.626 -0.821 RESID 79 (C): H 7.132 7.132 7.445 -0.313 RESID 80 (E): N 111.759 111.759 117.610 -5.851 RESID 80 (E): HA 3.733 3.733 4.397 -0.664 RESID 80 (E): C 175.827 175.827 175.506 0.321 RESID 80 (E): CA 57.467 57.467 56.080 1.387 RESID 80 (E): CB 24.717 24.717 30.540 -5.822 RESID 80 (E): H 7.772 7.772 8.273 -0.501 RESID 81 (L): N 124.692 124.692 123.372 1.320 RESID 81 (L): HA 4.691 4.691 4.734 -0.043 RESID 81 (L): CA 52.955 52.955 53.824 -0.869 RESID 81 (L): CB 39.391 39.391 41.379 -1.988 RESID 81 (L): H 8.167 8.167 8.431 -0.264 RESID 82 (V): N 118.320 118.320 121.427 -3.107 RESID 82 (V): HA 3.177 3.177 3.573 -0.396 RESID 82 (V): CA 66.710 66.710 66.376 0.334 RESID 82 (V): CB 31.948 31.948 31.950 -0.002 RESID 82 (V): H 7.141 7.141 7.503 -0.362 RESID 83 (D): N 118.733 118.733 120.629 -1.896 RESID 83 (D): HA 4.332 4.332 4.351 -0.019 RESID 83 (D): C 178.674 178.674 178.566 0.108 RESID 83 (D): CA 56.443 56.443 57.857 -1.414 RESID 83 (D): CB 36.829 36.829 40.445 -3.616 RESID 83 (D): H 8.385 8.385 8.447 -0.062 RESID 84 (L): N 121.026 121.026 120.061 0.965 RESID 84 (L): HA 3.979 3.979 3.949 0.030 RESID 84 (L): C 178.796 178.796 178.949 -0.153 RESID 84 (L): CA 57.522 57.522 57.399 0.123 RESID 84 (L): CB 42.495 42.495 41.537 0.958 RESID 84 (L): H 7.770 7.770 7.464 0.306 RESID 85 (A): N 121.525 121.525 121.617 -0.092 RESID 85 (A): HA 3.661 3.661 3.836 -0.175 RESID 85 (A): C 179.322 179.322 178.960 0.362 RESID 85 (A): CA 55.841 55.841 55.167 0.674 RESID 85 (A): CB 18.927 18.927 18.115 0.812 RESID 85 (A): H 8.126 8.126 7.580 0.546 RESID 86 (D): N 115.349 115.349 118.908 -3.559 RESID 86 (D): HA 4.273 4.273 4.320 -0.047 RESID 86 (D): C 178.463 178.463 178.615 -0.152 RESID 86 (D): CA 55.711 55.711 57.910 -2.199 RESID 86 (D): CB 37.162 37.162 40.988 -3.826 RESID 86 (D): H 8.410 8.410 8.135 0.275 RESID 87 (E): N 122.529 122.529 119.583 2.946 RESID 87 (E): HA 4.036 4.036 4.099 -0.063 RESID 87 (E): C 178.508 178.508 179.138 -0.630 RESID 87 (E): CA 59.354 59.354 59.232 0.122 RESID 87 (E): CB 28.273 28.273 29.642 -1.369 RESID 87 (E): H 8.012 8.012 8.243 -0.231 RESID 88 (V): N 119.148 119.148 121.324 -2.176 RESID 88 (V): HA 3.330 3.330 3.883 -0.553 RESID 88 (V): C 177.240 177.240 178.189 -0.949 RESID 88 (V): CA 67.249 67.249 66.340 0.909 RESID 88 (V): CB 31.529 31.529 31.744 -0.215 RESID 88 (V): H 8.291 8.291 7.839 0.452 RESID 89 (A): N 120.709 120.709 122.382 -1.673 RESID 89 (A): HA 3.915 3.915 4.077 -0.162 RESID 89 (A): C 180.186 180.186 179.647 0.539 RESID 89 (A): CA 56.059 56.059 55.365 0.694 RESID 89 (A): CB 18.235 18.235 18.118 0.117 RESID 89 (A): H 8.548 8.548 8.368 0.180 RESID 90 (S): N 113.035 113.035 113.268 -0.233 RESID 90 (S): HA 4.047 4.047 4.230 -0.183 RESID 90 (S): C 177.564 177.564 176.199 1.365 RESID 90 (S): CA 61.771 61.771 61.953 -0.182 RESID 90 (S): CB 62.907 62.907 63.238 -0.331 RESID 90 (S): H 7.969 7.969 8.051 -0.082 RESID 91 (V): N 123.417 123.417 121.790 1.627 RESID 91 (V): HA 3.347 3.347 3.746 -0.399 RESID 91 (V): C 178.428 178.428 176.820 1.608 RESID 91 (V): CA 66.129 66.129 65.568 0.561 RESID 91 (V): CB 31.771 31.771 31.949 -0.178 RESID 91 (V): H 7.713 7.713 7.542 0.171 RESID 92 (Y): N 121.458 121.458 118.936 2.522 RESID 92 (Y): HA 4.191 4.191 4.527 -0.336 RESID 92 (Y): CA 60.994 60.994 59.225 1.769 RESID 92 (Y): CB 38.985 38.985 38.481 0.504 RESID 92 (Y): H 8.395 8.395 8.354 0.041 RESID 93 (Q): N 115.549 115.549 117.886 -2.337 RESID 93 (Q): HA 3.711 3.711 4.299 -0.588 RESID 93 (Q): CA 58.094 58.094 57.698 0.396 RESID 93 (Q): CB 28.298 28.298 29.154 -0.856 RESID 93 (Q): H 8.167 8.167 7.560 0.607 RESID 94 (S): N 115.923 115.923 114.303 1.620 RESID 94 (S): HA 4.096 4.096 4.300 -0.204 RESID 94 (S): CA 60.971 60.971 60.516 0.455 RESID 94 (S): CB 62.635 62.635 64.231 -1.596 RESID 94 (S): H 7.642 7.642 7.573 0.069 RESID 95 (Y): N 119.565 119.565 121.830 -2.265 RESID 95 (Y): HA 4.759 4.759 4.471 0.288 RESID 95 (Y): C 175.334 175.334 173.997 1.337 RESID 95 (Y): CA 57.698 57.698 58.060 -0.362 RESID 95 (Y): CB 39.319 39.319 37.150 2.169 RESID 95 (Y): H 7.069 7.069 7.744 -0.675 RESID 96 (Q): N 119.872 119.872 122.243 -2.371 RESID 96 (Q): HA 4.365 4.365 4.462 -0.097 RESID 96 (Q): C 173.612 173.612 173.838 -0.226 RESID 96 (Q): CA 54.336 54.336 53.369 0.967 RESID 96 (Q): CB 28.494 28.494 29.951 -1.457 RESID 96 (Q): H 7.409 7.409 7.905 -0.496 RESID 97 (P): HA 4.318 4.318 4.272 0.046 RESID 97 (P): CA 63.014 63.014 63.480 -0.466 RESID 97 (P): CB 32.098 32.098 32.093 0.005 RESID 98 (R): N 121.759 121.759 119.852 1.907 RESID 98 (R): HA 4.342 4.342 4.634 -0.292 RESID 98 (R): C 176.848 176.848 175.322 1.526 RESID 98 (R): CA 56.221 56.221 55.442 0.779 RESID 98 (R): CB 31.087 31.087 30.418 0.669 RESID 98 (R): H 8.423 8.423 8.021 0.402 RESID 99 (T): N 115.292 115.292 116.656 -1.364 RESID 99 (T): HA 4.323 4.323 4.334 -0.011 RESID 99 (T): C 174.350 174.350 174.693 -0.343 RESID 99 (T): CA 61.906 61.906 63.323 -1.417 RESID 99 (T): CB 70.180 70.180 69.361 0.819 RESID 99 (T): H 8.179 8.179 8.580 -0.401 N HA C CA CB H RESID 1 (M): 1.460 -0.037 0.954 2.201 -1.130 0.333 RESID 2 (P): ----- -0.291 ----- ----- -0.446 ----- RESID 3 (F): -0.813 -0.130 ----- 0.334 -1.518 -0.463 RESID 4 (A): -0.128 -0.236 2.818 0.482 0.852 -0.346 RESID 5 (E): -0.005 0.088 -0.279 0.729 0.071 -0.289 RESID 6 (D): 2.220 ----- 0.792 -0.159 -1.471 -0.093 RESID 7 (K): -0.162 -0.283 1.145 0.216 0.588 0.969 RESID 8 (T): 3.459 -0.074 ----- 2.617 -1.520 -0.210 RESID 9 (Y): 0.366 0.094 0.432 -0.293 -0.520 0.490 RESID 10 (K): -0.326 -0.023 0.136 0.469 -0.148 0.341 RESID 11 (Y): -0.034 -0.148 1.110 1.137 -0.350 -0.112 RESID 12 (I): 5.589 -0.722 -0.981 3.784 0.411 0.199 RESID 13 (C): -6.255 -0.004 1.021 2.295 0.717 -0.805 RESID 14 (R): 0.070 -0.020 0.650 0.221 0.850 0.268 RESID 15 (N): 1.752 0.028 ----- 0.953 -0.677 -0.129 RESID 16 (F): -0.983 0.232 1.063 1.446 1.383 -0.563 RESID 17 (S): 0.677 0.207 0.492 1.728 -0.442 0.385 RESID 18 (N): -2.637 -0.253 -0.090 -0.406 -0.935 -0.467 RESID 19 (F): -1.537 -0.367 -0.748 0.915 0.848 0.263 RESID 20 (C): -4.356 -0.722 -1.099 3.461 0.432 -0.554 RESID 21 (N): -0.482 -0.022 0.652 -0.082 -0.479 0.486 RESID 22 (V): 3.389 -0.607 -0.234 3.155 -2.642 0.238 RESID 23 (D): 2.747 ----- ----- -1.650 -2.713 0.071 RESID 24 (V): 2.115 -0.622 -0.550 1.613 0.623 0.767 RESID 25 (V): -1.245 -0.396 0.519 2.207 0.233 0.413 RESID 26 (E): -2.344 -0.117 -1.025 -1.147 -0.874 -1.271 RESID 27 (I): -4.752 0.566 ----- -2.078 1.494 0.302 RESID 28 (L): 1.936 -0.199 -0.957 -0.237 0.697 0.004 RESID 29 (P): ----- -0.113 ----- ----- 0.215 ----- RESID 30 (Y): -3.135 0.035 -0.970 -2.508 -0.506 0.009 RESID 31 (L): -0.964 0.129 -1.698 -0.101 0.846 0.217 RESID 32 (P): ----- -0.033 ----- ----- -0.319 ----- RESID 33 (C): -3.260 0.151 -0.296 -1.859 1.072 -0.995 RESID 34 (L): 0.915 0.193 0.705 -0.235 -0.160 0.354 RESID 35 (T): -3.050 -0.061 -0.525 -0.658 1.261 0.581 RESID 36 (A): -3.665 -0.093 0.557 0.079 -0.764 0.019 RESID 37 (R): -1.505 -0.090 1.274 -0.245 0.257 -0.680 RESID 38 (D): 0.766 -0.134 0.453 -0.881 0.697 -0.552 RESID 39 (Q): -0.551 -0.250 0.074 1.493 -0.899 0.096 RESID 40 (D): -2.282 -0.007 0.540 -1.133 -2.741 0.006 RESID 41 (R): 1.751 0.113 1.641 -0.358 0.083 0.253 RESID 42 (L): 2.448 -0.185 0.001 0.943 0.469 0.819 RESID 43 (R): -0.796 -0.064 0.669 0.892 -0.077 -0.344 RESID 44 (A): 2.774 -0.097 1.937 0.531 -0.412 0.106 RESID 45 (T): 0.549 -0.280 ----- 0.655 0.080 0.856 RESID 46 (C): 2.918 -0.349 2.559 1.064 -0.458 -0.277 RESID 47 (T): 0.547 -0.232 ----- 0.284 0.503 0.171 RESID 48 (L): -0.726 -0.129 ----- 0.721 0.925 0.034 RESID 49 (S): 0.248 0.136 -0.191 0.612 0.953 0.291 RESID 50 (G): -0.219 ----- 0.995 -1.410 ----- -0.172 RESID 51 (N): 0.157 -0.651 0.137 5.731 2.067 0.965 RESID 52 (R): -2.297 0.111 1.215 0.675 -0.025 0.093 RESID 53 (D): -1.223 -0.060 0.132 -1.291 -2.529 0.987 RESID 54 (T): -1.663 -0.565 ----- 1.893 -2.267 -0.144 RESID 55 (L): 2.289 -0.642 -0.062 -0.341 -0.003 0.215 RESID 56 (W): -4.024 -0.204 1.505 -0.129 -0.116 -0.848 RESID 57 (H): -1.926 0.161 -0.081 -0.850 -1.800 -0.377 RESID 58 (L): 1.374 -0.074 0.664 0.416 -0.736 0.622 RESID 59 (F): 0.868 0.227 -1.012 -1.962 -0.986 -0.067 RESID 60 (N): -1.751 -0.332 -0.133 0.959 1.034 -0.309 RESID 61 (T): -1.304 -0.302 ----- 0.325 0.011 0.073 RESID 62 (L): -0.342 -0.311 -1.584 0.059 1.473 0.052 RESID 63 (Q): -6.785 -1.830 -1.679 -1.400 -2.253 -0.931 RESID 64 (R): -1.763 -0.200 0.251 -0.122 -0.227 -0.708 RESID 65 (R): 0.896 -0.035 -0.461 -0.131 -1.358 0.225 RESID 66 (P): ----- 0.127 ----- ----- 0.654 ----- RESID 67 (G): -2.395 ----- 1.964 1.545 ----- 0.961 RESID 68 (W): -1.953 -0.809 2.133 1.729 -0.473 -0.388 RESID 69 (V): 1.976 -0.696 0.574 1.652 -0.207 -0.816 RESID 70 (E): -2.835 0.024 1.532 -0.291 -1.290 -1.161 RESID 71 (Y): -0.966 0.009 0.571 1.636 -0.298 -0.113 RESID 72 (F): -0.122 0.271 ----- -0.487 0.680 0.743 RESID 73 (I): 1.218 -0.350 -0.015 3.380 2.950 -0.048 RESID 74 (A): -0.762 -0.058 1.965 0.876 0.124 -0.424 RESID 75 (A): 1.104 0.362 0.138 0.562 1.244 1.284 RESID 76 (L): -1.427 -0.376 1.076 1.741 1.721 0.685 RESID 77 (R): -1.795 -0.530 2.255 1.825 -0.907 0.031 RESID 78 (G): 4.426 ----- -1.221 0.153 ----- 0.292 RESID 79 (C): -3.674 -0.081 -2.122 0.250 -0.821 -0.313 RESID 80 (E): -5.851 -0.664 0.321 1.387 -5.822 -0.501 RESID 81 (L): 1.320 -0.043 ----- -0.869 -1.988 -0.264 RESID 82 (V): -3.107 -0.396 ----- 0.334 -0.002 -0.362 RESID 83 (D): -1.896 -0.019 0.108 -1.414 -3.616 -0.062 RESID 84 (L): 0.965 0.030 -0.153 0.123 0.958 0.306 RESID 85 (A): -0.092 -0.175 0.362 0.674 0.812 0.546 RESID 86 (D): -3.559 -0.047 -0.152 -2.199 -3.826 0.275 RESID 87 (E): 2.946 -0.063 -0.630 0.122 -1.369 -0.231 RESID 88 (V): -2.176 -0.553 -0.949 0.909 -0.215 0.452 RESID 89 (A): -1.673 -0.162 0.539 0.694 0.117 0.180 RESID 90 (S): -0.233 -0.183 1.365 -0.182 -0.331 -0.082 RESID 91 (V): 1.627 -0.399 1.608 0.561 -0.178 0.171 RESID 92 (Y): 2.522 -0.336 ----- 1.769 0.504 0.041 RESID 93 (Q): -2.337 -0.588 ----- 0.396 -0.856 0.607 RESID 94 (S): 1.620 -0.204 ----- 0.455 -1.596 0.069 RESID 95 (Y): -2.265 0.288 1.337 -0.362 2.169 -0.675 RESID 96 (Q): -2.371 -0.097 -0.226 0.967 -1.457 -0.496 RESID 97 (P): ----- 0.046 ----- -0.466 0.005 ----- RESID 98 (R): 1.907 -0.292 1.526 0.779 0.669 0.402 RESID 99 (T): -1.364 -0.011 -0.343 -1.417 0.819 -0.401 DATA CS_STAT_INFO N RMS: 2.361 ppm Count: 95 Average Difference: 0.488 +/- 2.322 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 101 Average Difference: 0.157 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 79 Average Difference: -0.335 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 96 Average Difference: -0.447 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 97 Average Difference: 0.260 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 95 Average Difference: -0.017 +/- 0.506 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 118.281 -2.588 RESID 0 (S): HA 4.531 4.531 4.776 -0.245 RESID 0 (S): C 174.557 174.557 174.419 0.138 RESID 0 (S): CA 58.478 58.478 58.642 -0.164 RESID 0 (S): CB 64.380 64.380 63.702 0.678 RESID 0 (S): H 8.631 8.631 8.445 0.186 RESID 1 (M): N 123.111 123.111 121.363 1.748 RESID 1 (M): HA 4.728 4.728 4.344 0.384 RESID 1 (M): C 174.846 174.846 173.673 1.173 RESID 1 (M): CA 55.655 55.655 54.548 1.107 RESID 1 (M): CB 32.035 32.035 32.076 -0.041 RESID 1 (M): H 8.641 8.641 8.529 0.112 RESID 2 (P): HA 4.477 4.477 5.001 -0.524 RESID 2 (P): CB 32.000 32.000 32.279 -0.279 RESID 3 (F): N 121.126 121.126 126.109 -4.983 RESID 3 (F): HA 4.366 4.366 4.605 -0.239 RESID 3 (F): CA 60.862 60.862 59.909 0.953 RESID 3 (F): CB 39.368 39.368 40.190 -0.821 RESID 3 (F): H 8.177 8.177 9.026 -0.849 RESID 4 (A): N 121.170 121.170 122.975 -1.805 RESID 4 (A): HA 3.835 3.835 3.830 0.005 RESID 4 (A): C 181.522 181.522 178.895 2.627 RESID 4 (A): CA 55.454 55.454 55.237 0.217 RESID 4 (A): CB 19.436 19.436 18.457 0.979 RESID 4 (A): H 8.444 8.444 8.808 -0.364 RESID 5 (E): N 118.932 118.932 118.964 -0.032 RESID 5 (E): HA 3.855 3.855 3.973 -0.118 RESID 5 (E): C 177.971 177.971 178.229 -0.258 RESID 5 (E): CA 60.631 60.631 59.974 0.657 RESID 5 (E): CB 28.761 28.761 28.551 0.210 RESID 5 (E): H 8.454 8.454 8.675 -0.221 RESID 6 (D): N 120.471 120.471 119.369 1.102 RESID 6 (D): C 178.885 178.885 178.349 0.536 RESID 6 (D): CA 57.072 57.072 57.333 -0.261 RESID 6 (D): CB 39.132 39.132 40.700 -1.568 RESID 6 (D): H 8.316 8.316 8.217 0.099 RESID 7 (K): N 118.335 118.335 118.550 -0.215 RESID 7 (K): HA 3.690 3.690 3.772 -0.082 RESID 7 (K): C 180.080 180.080 179.072 1.008 RESID 7 (K): CA 58.720 58.720 58.555 0.165 RESID 7 (K): CB 31.794 31.794 30.985 0.809 RESID 7 (K): H 8.249 8.249 7.960 0.289 RESID 8 (T): N 119.222 119.222 116.777 2.445 RESID 8 (T): HA 3.975 3.975 4.162 -0.187 RESID 8 (T): CA 68.453 68.453 66.774 1.679 RESID 8 (T): CB 67.387 67.387 68.883 -1.496 RESID 8 (T): H 7.897 7.897 7.796 0.101 RESID 9 (Y): N 123.054 123.054 123.347 -0.293 RESID 9 (Y): HA 4.253 4.253 4.289 -0.036 RESID 9 (Y): C 177.441 177.441 177.265 0.176 RESID 9 (Y): CA 61.898 61.898 62.117 -0.219 RESID 9 (Y): CB 37.849 37.849 38.418 -0.569 RESID 9 (Y): H 8.605 8.605 8.324 0.281 RESID 10 (K): N 118.366 118.366 117.319 1.047 RESID 10 (K): HA 3.594 3.594 3.684 -0.090 RESID 10 (K): C 178.885 178.885 178.500 0.385 RESID 10 (K): CA 60.044 60.044 58.669 1.375 RESID 10 (K): CB 32.045 32.045 31.743 0.302 RESID 10 (K): H 8.066 8.066 8.425 -0.359 RESID 11 (Y): N 120.539 120.539 119.560 0.979 RESID 11 (Y): HA 3.990 3.990 4.289 -0.299 RESID 11 (Y): C 178.233 178.233 178.092 0.141 RESID 11 (Y): CA 62.528 62.528 61.259 1.269 RESID 11 (Y): CB 38.363 38.363 39.120 -0.757 RESID 11 (Y): H 7.875 7.875 7.518 0.357 RESID 12 (I): N 121.893 121.893 120.643 1.250 RESID 12 (I): HA 3.096 3.096 3.839 -0.743 RESID 12 (I): C 177.015 177.015 178.257 -1.242 RESID 12 (I): CA 65.763 65.763 63.758 2.005 RESID 12 (I): CB 37.552 37.552 36.664 0.888 RESID 12 (I): H 8.154 8.154 8.683 -0.529 RESID 13 (C): N 113.894 113.894 118.041 -4.147 RESID 13 (C): HA 3.887 3.887 4.106 -0.219 RESID 13 (C): C 178.288 178.288 176.182 2.106 RESID 13 (C): CA 64.337 64.337 61.438 2.899 RESID 13 (C): CB 27.005 27.005 26.765 0.240 RESID 13 (C): H 7.551 7.551 8.298 -0.747 RESID 14 (R): N 119.228 119.228 118.574 0.654 RESID 14 (R): HA 4.070 4.070 4.210 -0.140 RESID 14 (R): C 177.127 177.127 176.589 0.538 RESID 14 (R): CA 58.494 58.494 58.472 0.022 RESID 14 (R): CB 30.422 30.422 30.257 0.165 RESID 14 (R): H 7.991 7.991 7.553 0.438 RESID 15 (N): N 117.367 117.367 116.823 0.544 RESID 15 (N): HA 4.969 4.969 4.705 0.264 RESID 15 (N): CA 52.763 52.763 52.273 0.490 RESID 15 (N): CB 38.585 38.585 37.671 0.914 RESID 15 (N): H 7.643 7.643 7.659 -0.016 RESID 16 (F): N 122.356 122.356 122.188 0.168 RESID 16 (F): HA 4.216 4.216 2.522 1.694 RESID 16 (F): C 178.084 178.084 176.162 1.922 RESID 16 (F): CA 63.177 63.177 61.220 1.957 RESID 16 (F): CB 40.589 40.589 38.658 1.931 RESID 16 (F): H 6.992 6.992 7.620 -0.628 RESID 17 (S): N 112.937 112.937 113.479 -0.542 RESID 17 (S): HA 4.199 4.199 3.697 0.502 RESID 17 (S): C 176.726 176.726 175.501 1.225 RESID 17 (S): CA 62.052 62.052 60.537 1.515 RESID 17 (S): CB 62.552 62.552 62.690 -0.138 RESID 17 (S): H 8.840 8.840 8.346 0.494 RESID 18 (N): N 118.809 118.809 119.022 -0.213 RESID 18 (N): HA 4.358 4.358 4.457 -0.099 RESID 18 (N): C 175.967 175.967 177.334 -1.367 RESID 18 (N): CA 54.910 54.910 55.471 -0.561 RESID 18 (N): CB 37.828 37.828 38.589 -0.761 RESID 18 (N): H 8.130 8.130 8.164 -0.034 RESID 19 (F): N 115.750 115.750 114.276 1.474 RESID 19 (F): HA 4.285 4.285 4.707 -0.422 RESID 19 (F): C 175.370 175.370 176.357 -0.987 RESID 19 (F): CA 58.862 58.862 57.063 1.799 RESID 19 (F): CB 39.878 39.878 38.031 1.847 RESID 19 (F): H 8.062 8.062 6.930 1.132 RESID 20 (C): N 113.958 113.958 120.406 -6.448 RESID 20 (C): HA 3.943 3.943 3.802 0.141 RESID 20 (C): C 173.823 173.823 174.920 -1.097 RESID 20 (C): CA 61.788 61.788 59.534 2.254 RESID 20 (C): CB 27.383 27.383 25.963 1.420 RESID 20 (C): H 6.850 6.850 7.315 -0.465 RESID 21 (N): N 116.691 116.691 118.652 -1.961 RESID 21 (N): HA 4.744 4.744 4.668 0.076 RESID 21 (N): C 175.299 175.299 175.028 0.271 RESID 21 (N): CA 53.290 53.290 53.256 0.034 RESID 21 (N): CB 38.313 38.313 39.593 -1.280 RESID 21 (N): H 8.251 8.251 7.628 0.623 RESID 22 (V): N 122.431 122.431 120.227 2.204 RESID 22 (V): HA 3.550 3.550 4.050 -0.500 RESID 22 (V): C 174.034 174.034 174.453 -0.419 RESID 22 (V): CA 63.937 63.937 61.848 2.089 RESID 22 (V): CB 31.523 31.523 33.269 -1.746 RESID 22 (V): H 7.573 7.573 7.424 0.149 RESID 23 (D): N 127.219 127.219 122.795 4.424 RESID 23 (D): CA 52.186 52.186 54.001 -1.815 RESID 23 (D): CB 38.793 38.793 41.776 -2.983 RESID 23 (D): H 8.687 8.687 8.465 0.222 RESID 24 (V): N 127.835 127.835 123.291 4.544 RESID 24 (V): HA 3.293 3.293 4.021 -0.728 RESID 24 (V): C 176.867 176.867 177.146 -0.279 RESID 24 (V): CA 67.163 67.163 64.451 2.712 RESID 24 (V): CB 32.015 32.015 32.539 -0.524 RESID 24 (V): H 9.409 9.409 8.750 0.659 RESID 25 (V): N 114.324 114.324 116.454 -2.130 RESID 25 (V): HA 3.519 3.519 3.976 -0.457 RESID 25 (V): C 178.006 178.006 177.268 0.738 RESID 25 (V): CA 66.688 66.688 64.280 2.408 RESID 25 (V): CB 31.532 31.532 31.669 -0.137 RESID 25 (V): H 8.038 8.038 7.877 0.161 RESID 26 (E): N 117.009 117.009 119.459 -2.450 RESID 26 (E): HA 4.091 4.091 4.251 -0.160 RESID 26 (E): C 177.303 177.303 178.011 -0.708 RESID 26 (E): CA 57.432 57.432 58.259 -0.827 RESID 26 (E): CB 28.965 28.965 29.867 -0.902 RESID 26 (E): H 7.220 7.220 8.956 -1.736 RESID 27 (I): N 114.080 114.080 118.786 -4.706 RESID 27 (I): HA 4.361 4.361 3.733 0.628 RESID 27 (I): CA 62.732 62.732 64.367 -1.635 RESID 27 (I): CB 39.591 39.591 38.108 1.483 RESID 27 (I): H 7.647 7.647 7.884 -0.237 RESID 28 (L): N 121.867 121.867 120.606 1.261 RESID 28 (L): HA 3.937 3.937 4.110 -0.173 RESID 28 (L): C 175.756 175.756 176.662 -0.906 RESID 28 (L): CA 59.967 59.967 60.439 -0.472 RESID 28 (L): CB 39.513 39.513 38.784 0.729 RESID 28 (L): H 7.434 7.434 7.452 -0.018 RESID 29 (P): HA 4.210 4.210 4.336 -0.126 RESID 29 (P): CB 31.310 31.310 31.441 -0.131 RESID 30 (Y): N 113.832 113.832 116.301 -2.469 RESID 30 (Y): HA 4.502 4.502 4.468 0.034 RESID 30 (Y): C 174.386 174.386 175.318 -0.932 RESID 30 (Y): CA 57.694 57.694 59.903 -2.209 RESID 30 (Y): CB 39.099 39.099 39.500 -0.401 RESID 30 (Y): H 7.628 7.628 7.657 -0.029 RESID 31 (L): N 118.331 118.331 118.361 -0.030 RESID 31 (L): HA 4.877 4.877 4.791 0.086 RESID 31 (L): C 173.849 173.849 175.460 -1.611 RESID 31 (L): CA 51.692 51.692 51.565 0.127 RESID 31 (L): CB 42.802 42.802 42.883 -0.081 RESID 31 (L): H 7.619 7.619 7.441 0.178 RESID 32 (P): HA 4.355 4.355 4.393 -0.038 RESID 32 (P): CB 31.410 31.410 31.826 -0.416 RESID 33 (C): N 110.978 110.978 116.317 -5.339 RESID 33 (C): HA 4.341 4.341 4.252 0.089 RESID 33 (C): C 174.139 174.139 174.768 -0.629 RESID 33 (C): CA 56.212 56.212 59.236 -3.024 RESID 33 (C): CB 28.922 28.922 27.646 1.276 RESID 33 (C): H 6.414 6.414 7.775 -1.361 RESID 34 (L): N 123.111 123.111 121.381 1.730 RESID 34 (L): HA 4.606 4.606 4.346 0.260 RESID 34 (L): C 176.646 176.646 176.508 0.138 RESID 34 (L): CA 53.891 53.891 54.621 -0.730 RESID 34 (L): CB 42.691 42.691 42.510 0.181 RESID 34 (L): H 7.550 7.550 7.268 0.282 RESID 35 (T): N 113.831 113.831 117.282 -3.451 RESID 35 (T): HA 4.205 4.205 4.267 -0.062 RESID 35 (T): C 175.324 175.324 175.830 -0.506 RESID 35 (T): CA 61.200 61.200 62.040 -0.840 RESID 35 (T): CB 71.318 71.318 70.101 1.217 RESID 35 (T): H 8.586 8.586 9.007 -0.421 RESID 36 (A): N 124.128 124.128 126.268 -2.140 RESID 36 (A): HA 3.924 3.924 4.013 -0.089 RESID 36 (A): C 180.397 180.397 179.809 0.588 RESID 36 (A): CA 55.920 55.920 55.763 0.157 RESID 36 (A): CB 17.803 17.803 18.427 -0.624 RESID 36 (A): H 8.836 8.836 8.745 0.091 RESID 37 (R): N 116.793 116.793 118.335 -1.542 RESID 37 (R): HA 3.986 3.986 4.121 -0.135 RESID 37 (R): C 179.272 179.272 177.544 1.728 RESID 37 (R): CA 59.232 59.232 59.493 -0.261 RESID 37 (R): CB 29.905 29.905 29.453 0.453 RESID 37 (R): H 8.060 8.060 8.707 -0.647 RESID 38 (D): N 120.030 120.030 118.829 1.201 RESID 38 (D): HA 4.248 4.248 4.357 -0.109 RESID 38 (D): C 178.885 178.885 178.603 0.282 RESID 38 (D): CA 57.187 57.187 57.635 -0.448 RESID 38 (D): CB 40.933 40.933 40.119 0.814 RESID 38 (D): H 7.782 7.782 8.364 -0.582 RESID 39 (Q): N 118.223 118.223 118.709 -0.486 RESID 39 (Q): HA 3.665 3.665 3.920 -0.255 RESID 39 (Q): C 178.041 178.041 178.359 -0.318 RESID 39 (Q): CA 60.601 60.601 59.174 1.427 RESID 39 (Q): CB 27.797 27.797 28.552 -0.755 RESID 39 (Q): H 8.476 8.476 8.227 0.249 RESID 40 (D): N 117.908 117.908 120.202 -2.294 RESID 40 (D): HA 4.253 4.253 4.355 -0.102 RESID 40 (D): C 178.639 178.639 178.228 0.411 RESID 40 (D): CA 56.400 56.400 57.478 -1.078 RESID 40 (D): CB 38.028 38.028 40.945 -2.917 RESID 40 (D): H 8.386 8.386 8.181 0.205 RESID 41 (R): N 120.990 120.990 120.320 0.670 RESID 41 (R): HA 4.042 4.042 3.975 0.067 RESID 41 (R): C 179.795 179.795 178.813 0.982 RESID 41 (R): CA 59.445 59.445 59.586 -0.140 RESID 41 (R): CB 30.258 30.258 30.193 0.065 RESID 41 (R): H 8.130 8.130 8.236 -0.106 RESID 42 (L): N 121.219 121.219 119.381 1.838 RESID 42 (L): HA 3.935 3.935 4.007 -0.072 RESID 42 (L): C 178.850 178.850 178.707 0.143 RESID 42 (L): CA 58.267 58.267 58.075 0.192 RESID 42 (L): CB 42.033 42.033 41.650 0.383 RESID 42 (L): H 8.179 8.179 8.522 -0.343 RESID 43 (R): N 119.310 119.310 119.547 -0.237 RESID 43 (R): HA 3.724 3.724 3.905 -0.181 RESID 43 (R): C 179.099 179.099 178.240 0.859 RESID 43 (R): CA 60.814 60.814 59.656 1.158 RESID 43 (R): CB 30.179 30.179 30.154 0.026 RESID 43 (R): H 8.296 8.296 8.374 -0.078 RESID 44 (A): N 121.305 121.305 121.585 -0.280 RESID 44 (A): HA 4.103 4.103 4.051 0.052 RESID 44 (A): C 180.924 180.924 179.632 1.292 RESID 44 (A): CA 55.225 55.225 55.363 -0.138 RESID 44 (A): CB 18.096 18.096 18.093 0.003 RESID 44 (A): H 7.774 7.774 8.309 -0.535 RESID 45 (T): N 115.017 115.017 114.990 0.027 RESID 45 (T): HA 3.879 3.879 3.884 -0.005 RESID 45 (T): CA 66.327 66.327 67.150 -0.823 RESID 45 (T): CB 68.809 68.809 68.691 0.118 RESID 45 (T): H 8.167 8.167 8.313 -0.146 RESID 46 (C): N 123.609 123.609 120.162 3.447 RESID 46 (C): HA 4.019 4.019 4.382 -0.363 RESID 46 (C): C 178.077 178.077 176.490 1.587 RESID 46 (C): CA 62.945 62.945 62.324 0.621 RESID 46 (C): CB 26.139 26.139 26.388 -0.249 RESID 46 (C): H 8.084 8.084 8.492 -0.408 RESID 47 (T): N 115.520 115.520 115.370 0.150 RESID 47 (T): HA 3.915 3.915 4.252 -0.337 RESID 47 (T): CA 66.063 66.063 65.445 0.618 RESID 47 (T): CB 69.245 69.245 69.003 0.242 RESID 47 (T): H 7.735 7.735 7.732 0.003 RESID 48 (L): N 120.099 120.099 121.447 -1.348 RESID 48 (L): HA 4.226 4.226 4.329 -0.103 RESID 48 (L): CA 57.563 57.563 57.065 0.498 RESID 48 (L): CB 43.625 43.625 42.551 1.074 RESID 48 (L): H 7.464 7.464 7.756 -0.292 RESID 49 (S): N 111.979 111.979 113.219 -1.240 RESID 49 (S): HA 4.661 4.661 4.489 0.172 RESID 49 (S): C 175.581 175.581 175.700 -0.119 RESID 49 (S): CA 59.590 59.590 58.878 0.712 RESID 49 (S): CB 65.335 65.335 64.994 0.341 RESID 49 (S): H 8.781 8.781 8.414 0.367 RESID 50 (G): N 110.194 110.194 110.398 -0.204 RESID 50 (G): C 175.123 175.123 173.508 1.615 RESID 50 (G): CA 44.902 44.902 44.628 0.274 RESID 50 (G): H 7.955 7.955 7.797 0.158 RESID 51 (N): N 121.050 121.050 119.939 1.111 RESID 51 (N): HA 4.250 4.250 4.513 -0.263 RESID 51 (N): C 176.403 176.403 177.279 -0.876 RESID 51 (N): CA 59.303 59.303 56.367 2.936 RESID 51 (N): CB 41.599 41.599 38.415 3.184 RESID 51 (N): H 8.898 8.898 8.741 0.157 RESID 52 (R): N 119.825 119.825 120.279 -0.454 RESID 52 (R): HA 4.038 4.038 3.986 0.052 RESID 52 (R): C 178.850 178.850 177.530 1.320 RESID 52 (R): CA 61.064 61.064 60.215 0.849 RESID 52 (R): CB 30.023 30.023 29.974 0.050 RESID 52 (R): H 8.696 8.696 8.563 0.133 RESID 53 (D): N 116.032 116.032 116.079 -0.047 RESID 53 (D): HA 4.546 4.546 4.801 -0.255 RESID 53 (D): C 178.996 178.996 178.766 0.230 RESID 53 (D): CA 56.079 56.079 57.262 -1.183 RESID 53 (D): CB 38.371 38.371 40.291 -1.920 RESID 53 (D): H 9.036 9.036 8.532 0.504 RESID 54 (T): N 115.848 115.848 118.080 -2.232 RESID 54 (T): HA 3.746 3.746 4.321 -0.575 RESID 54 (T): CA 67.885 67.885 66.486 1.399 RESID 54 (T): CB 66.953 66.953 68.800 -1.847 RESID 54 (T): H 7.782 7.782 7.628 0.154 RESID 55 (L): N 125.987 125.987 122.369 3.618 RESID 55 (L): HA 3.554 3.554 4.159 -0.605 RESID 55 (L): C 177.901 177.901 178.790 -0.889 RESID 55 (L): CA 58.453 58.453 58.658 -0.205 RESID 55 (L): CB 41.863 41.863 41.422 0.441 RESID 55 (L): H 8.740 8.740 8.530 0.210 RESID 56 (W): N 116.672 116.672 118.868 -2.196 RESID 56 (W): HA 4.080 4.080 4.383 -0.303 RESID 56 (W): C 179.588 179.588 178.961 0.627 RESID 56 (W): CA 61.481 61.481 61.535 -0.054 RESID 56 (W): CB 29.192 29.192 29.194 -0.002 RESID 56 (W): H 7.642 7.642 7.694 -0.052 RESID 57 (H): N 115.754 115.754 117.357 -1.603 RESID 57 (H): HA 4.276 4.276 4.293 -0.017 RESID 57 (H): C 177.514 177.514 177.736 -0.222 RESID 57 (H): CA 58.952 58.952 60.620 -1.668 RESID 57 (H): CB 28.002 28.002 29.770 -1.768 RESID 57 (H): H 7.407 7.407 7.749 -0.342 RESID 58 (L): N 123.934 123.934 122.054 1.880 RESID 58 (L): HA 3.787 3.787 3.883 -0.096 RESID 58 (L): C 178.115 178.115 178.068 0.047 RESID 58 (L): CA 58.909 58.909 58.450 0.459 RESID 58 (L): CB 40.815 40.815 41.554 -0.739 RESID 58 (L): H 8.996 8.996 8.805 0.191 RESID 59 (F): N 117.721 117.721 116.495 1.226 RESID 59 (F): HA 3.935 3.935 3.742 0.193 RESID 59 (F): C 176.987 176.987 178.004 -1.017 RESID 59 (F): CA 60.113 60.113 62.214 -2.101 RESID 59 (F): CB 36.960 36.960 38.089 -1.129 RESID 59 (F): H 8.201 8.201 8.467 -0.266 RESID 60 (N): N 115.695 115.695 117.439 -1.744 RESID 60 (N): HA 3.919 3.919 4.333 -0.414 RESID 60 (N): C 176.670 176.670 176.739 -0.069 RESID 60 (N): CA 56.756 56.756 56.108 0.648 RESID 60 (N): CB 39.318 39.318 38.638 0.680 RESID 60 (N): H 7.666 7.666 8.226 -0.560 RESID 61 (T): N 115.110 115.110 114.873 0.237 RESID 61 (T): HA 3.733 3.733 4.198 -0.465 RESID 61 (T): CA 66.319 66.319 65.418 0.901 RESID 61 (T): CB 69.174 69.174 69.183 -0.009 RESID 61 (T): H 7.782 7.782 7.795 -0.013 RESID 62 (L): N 121.559 121.559 123.670 -2.111 RESID 62 (L): HA 3.489 3.489 3.843 -0.354 RESID 62 (L): C 176.600 176.600 177.277 -0.677 RESID 62 (L): CA 57.965 57.965 57.582 0.383 RESID 62 (L): CB 42.335 42.335 40.996 1.339 RESID 62 (L): H 8.362 8.362 8.263 0.099 RESID 63 (Q): N 109.150 109.150 115.278 -6.128 RESID 63 (Q): HA 2.077 2.077 3.631 -1.554 RESID 63 (Q): C 175.194 175.194 177.084 -1.890 RESID 63 (Q): CA 56.266 56.266 57.803 -1.537 RESID 63 (Q): CB 25.694 25.694 27.943 -2.249 RESID 63 (Q): H 6.458 6.458 7.536 -1.078 RESID 64 (R): N 116.029 116.029 118.194 -2.165 RESID 64 (R): HA 4.098 4.098 4.313 -0.215 RESID 64 (R): C 176.459 176.459 176.046 0.413 RESID 64 (R): CA 56.143 56.143 55.901 0.242 RESID 64 (R): CB 30.584 30.584 30.662 -0.078 RESID 64 (R): H 6.596 6.596 7.225 -0.629 RESID 65 (R): N 120.422 120.422 119.604 0.818 RESID 65 (R): HA 4.834 4.834 4.770 0.064 RESID 65 (R): C 173.436 173.436 174.122 -0.686 RESID 65 (R): CA 51.545 51.545 51.495 0.050 RESID 65 (R): CB 28.996 28.996 29.344 -0.348 RESID 65 (R): H 7.932 7.932 7.457 0.475 RESID 66 (P): HA 4.574 4.574 4.459 0.115 RESID 66 (P): CB 32.059 32.059 31.990 0.069 RESID 67 (G): N 111.953 111.953 114.585 -2.632 RESID 67 (G): C 177.057 177.057 175.176 1.881 RESID 67 (G): CA 46.307 46.307 44.965 1.342 RESID 67 (G): H 9.198 9.198 8.784 0.414 RESID 68 (W): N 117.467 117.467 120.300 -2.833 RESID 68 (W): HA 4.342 4.342 5.182 -0.840 RESID 68 (W): C 177.690 177.690 175.724 1.966 RESID 68 (W): CA 60.116 60.116 56.808 3.308 RESID 68 (W): CB 29.190 29.190 29.195 -0.005 RESID 68 (W): H 7.647 7.647 7.914 -0.267 RESID 69 (V): N 121.482 121.482 122.649 -1.167 RESID 69 (V): HA 2.637 2.637 3.391 -0.754 RESID 69 (V): C 177.993 177.993 177.197 0.796 RESID 69 (V): CA 67.466 67.466 66.467 0.999 RESID 69 (V): CB 30.026 30.026 30.619 -0.593 RESID 69 (V): H 6.666 6.666 7.607 -0.941 RESID 70 (E): N 116.350 116.350 119.487 -3.137 RESID 70 (E): HA 3.825 3.825 3.902 -0.077 RESID 70 (E): C 180.362 180.362 178.635 1.727 RESID 70 (E): CA 59.221 59.221 59.733 -0.512 RESID 70 (E): CB 27.305 27.305 28.539 -1.234 RESID 70 (E): H 7.410 7.410 8.568 -1.158 RESID 71 (Y): N 116.750 116.750 118.249 -1.499 RESID 71 (Y): HA 4.450 4.450 4.326 0.124 RESID 71 (Y): C 178.411 178.411 178.096 0.315 RESID 71 (Y): CA 61.602 61.602 60.740 0.862 RESID 71 (Y): CB 38.355 38.355 38.298 0.057 RESID 71 (Y): H 7.159 7.159 7.906 -0.747 RESID 72 (F): N 121.610 121.610 120.865 0.745 RESID 72 (F): HA 4.502 4.502 4.245 0.257 RESID 72 (F): CA 60.820 60.820 60.818 0.002 RESID 72 (F): CB 40.049 40.049 39.376 0.673 RESID 72 (F): H 9.007 9.007 8.359 0.648 RESID 73 (I): N 119.200 119.200 119.487 -0.287 RESID 73 (I): HA 3.180 3.180 3.482 -0.302 RESID 73 (I): C 177.620 177.620 177.837 -0.217 RESID 73 (I): CA 67.197 67.197 63.566 3.631 RESID 73 (I): CB 39.023 39.023 36.096 2.926 RESID 73 (I): H 8.644 8.644 8.588 0.056 RESID 74 (A): N 119.624 119.624 121.328 -1.704 RESID 74 (A): HA 3.954 3.954 4.008 -0.054 RESID 74 (A): C 181.030 181.030 179.446 1.584 RESID 74 (A): CA 55.411 55.411 54.914 0.497 RESID 74 (A): CB 18.136 18.136 18.039 0.097 RESID 74 (A): H 7.476 7.476 7.809 -0.333 RESID 75 (A): N 123.625 123.625 122.535 1.090 RESID 75 (A): HA 3.838 3.838 3.425 0.413 RESID 75 (A): C 179.272 179.272 179.377 -0.105 RESID 75 (A): CA 55.102 55.102 54.544 0.558 RESID 75 (A): CB 19.593 19.593 18.231 1.362 RESID 75 (A): H 8.524 8.524 7.465 1.059 RESID 76 (L): N 118.114 118.114 120.270 -2.156 RESID 76 (L): HA 3.672 3.672 3.912 -0.240 RESID 76 (L): C 180.001 180.001 179.002 0.999 RESID 76 (L): CA 58.256 58.256 57.254 1.002 RESID 76 (L): CB 41.619 41.619 40.203 1.416 RESID 76 (L): H 8.153 8.153 7.546 0.607 RESID 77 (R): N 117.830 117.830 119.012 -1.182 RESID 77 (R): HA 3.447 3.447 4.006 -0.559 RESID 77 (R): C 180.889 180.889 179.429 1.460 RESID 77 (R): CA 61.066 61.066 59.277 1.789 RESID 77 (R): CB 29.197 29.197 29.971 -0.774 RESID 77 (R): H 7.945 7.945 8.047 -0.102 RESID 78 (G): N 110.202 110.202 107.141 3.061 RESID 78 (G): C 174.807 174.807 175.437 -0.630 RESID 78 (G): CA 46.560 46.560 46.550 0.010 RESID 78 (G): H 8.269 8.269 8.168 0.101 RESID 79 (C): N 115.567 115.567 116.132 -0.565 RESID 79 (C): HA 4.389 4.389 4.535 -0.146 RESID 79 (C): C 173.025 173.025 174.473 -1.448 RESID 79 (C): CA 59.957 59.957 57.641 2.317 RESID 79 (C): CB 27.805 27.805 26.374 1.431 RESID 79 (C): H 7.132 7.132 7.451 -0.319 RESID 80 (E): N 111.759 111.759 115.906 -4.147 RESID 80 (E): HA 3.733 3.733 3.901 -0.168 RESID 80 (E): C 175.827 175.827 175.101 0.726 RESID 80 (E): CA 57.467 57.467 57.935 -0.468 RESID 80 (E): CB 24.717 24.717 26.946 -2.229 RESID 80 (E): H 7.772 7.772 7.870 -0.098 RESID 81 (L): N 124.692 124.692 121.228 3.464 RESID 81 (L): HA 4.691 4.691 4.474 0.217 RESID 81 (L): CA 52.955 52.955 53.895 -0.940 RESID 81 (L): CB 39.391 39.391 40.214 -0.823 RESID 81 (L): H 8.167 8.167 8.248 -0.081 RESID 82 (V): N 118.320 118.320 122.472 -4.152 RESID 82 (V): HA 3.177 3.177 3.674 -0.497 RESID 82 (V): CA 66.710 66.710 65.655 1.055 RESID 82 (V): CB 31.948 31.948 31.687 0.261 RESID 82 (V): H 7.141 7.141 7.559 -0.418 RESID 83 (D): N 118.733 118.733 119.102 -0.369 RESID 83 (D): HA 4.332 4.332 4.303 0.029 RESID 83 (D): C 178.674 178.674 178.346 0.328 RESID 83 (D): CA 56.443 56.443 58.211 -1.768 RESID 83 (D): CB 36.829 36.829 40.461 -3.632 RESID 83 (D): H 8.385 8.385 8.868 -0.483 RESID 84 (L): N 121.026 121.026 120.834 0.192 RESID 84 (L): HA 3.979 3.979 4.084 -0.105 RESID 84 (L): C 178.796 178.796 178.640 0.156 RESID 84 (L): CA 57.522 57.522 57.675 -0.153 RESID 84 (L): CB 42.495 42.495 41.726 0.769 RESID 84 (L): H 7.770 7.770 7.935 -0.165 RESID 85 (A): N 121.525 121.525 122.554 -1.029 RESID 85 (A): HA 3.661 3.661 3.819 -0.158 RESID 85 (A): C 179.322 179.322 179.165 0.157 RESID 85 (A): CA 55.841 55.841 55.230 0.611 RESID 85 (A): CB 18.927 18.927 18.026 0.902 RESID 85 (A): H 8.126 8.126 7.594 0.532 RESID 86 (D): N 115.349 115.349 118.382 -3.033 RESID 86 (D): HA 4.273 4.273 4.320 -0.047 RESID 86 (D): C 178.463 178.463 178.289 0.174 RESID 86 (D): CA 55.711 55.711 57.534 -1.823 RESID 86 (D): CB 37.162 37.162 41.098 -3.936 RESID 86 (D): H 8.410 8.410 8.516 -0.106 RESID 87 (E): N 122.529 122.529 119.738 2.791 RESID 87 (E): HA 4.036 4.036 4.226 -0.190 RESID 87 (E): C 178.508 178.508 179.196 -0.688 RESID 87 (E): CA 59.354 59.354 58.903 0.451 RESID 87 (E): CB 28.273 28.273 29.811 -1.538 RESID 87 (E): H 8.012 8.012 8.185 -0.173 RESID 88 (V): N 119.148 119.148 120.879 -1.731 RESID 88 (V): HA 3.330 3.330 3.851 -0.521 RESID 88 (V): C 177.240 177.240 178.164 -0.924 RESID 88 (V): CA 67.249 67.249 65.636 1.613 RESID 88 (V): CB 31.529 31.529 31.101 0.428 RESID 88 (V): H 8.291 8.291 8.046 0.245 RESID 89 (A): N 120.709 120.709 122.413 -1.704 RESID 89 (A): HA 3.915 3.915 4.109 -0.194 RESID 89 (A): C 180.186 180.186 179.901 0.285 RESID 89 (A): CA 56.059 56.059 55.581 0.478 RESID 89 (A): CB 18.235 18.235 18.352 -0.117 RESID 89 (A): H 8.548 8.548 8.280 0.268 RESID 90 (S): N 113.035 113.035 113.929 -0.894 RESID 90 (S): HA 4.047 4.047 4.231 -0.184 RESID 90 (S): C 177.564 177.564 176.383 1.181 RESID 90 (S): CA 61.771 61.771 61.106 0.665 RESID 90 (S): CB 62.907 62.907 63.417 -0.510 RESID 90 (S): H 7.969 7.969 8.041 -0.072 RESID 91 (V): N 123.417 123.417 121.718 1.699 RESID 91 (V): HA 3.347 3.347 3.621 -0.274 RESID 91 (V): C 178.428 178.428 178.116 0.312 RESID 91 (V): CA 66.129 66.129 66.059 0.070 RESID 91 (V): CB 31.771 31.771 31.734 0.037 RESID 91 (V): H 7.713 7.713 7.754 -0.041 RESID 92 (Y): N 121.458 121.458 121.286 0.172 RESID 92 (Y): HA 4.191 4.191 4.469 -0.278 RESID 92 (Y): CA 60.994 60.994 60.624 0.370 RESID 92 (Y): CB 38.985 38.985 38.579 0.406 RESID 92 (Y): H 8.395 8.395 8.687 -0.292 RESID 93 (Q): N 115.549 115.549 116.399 -0.850 RESID 93 (Q): HA 3.711 3.711 4.017 -0.306 RESID 93 (Q): CA 58.094 58.094 57.821 0.273 RESID 93 (Q): CB 28.298 28.298 28.396 -0.098 RESID 93 (Q): H 8.167 8.167 7.738 0.429 RESID 94 (S): N 115.923 115.923 113.630 2.293 RESID 94 (S): HA 4.096 4.096 4.174 -0.078 RESID 94 (S): CA 60.971 60.971 58.619 2.352 RESID 94 (S): CB 62.635 62.635 63.678 -1.044 RESID 94 (S): H 7.642 7.642 7.317 0.325 RESID 95 (Y): N 119.565 119.565 120.401 -0.836 RESID 95 (Y): HA 4.759 4.759 4.556 0.203 RESID 95 (Y): C 175.334 175.334 173.726 1.608 RESID 95 (Y): CA 57.698 57.698 56.346 1.351 RESID 95 (Y): CB 39.319 39.319 38.457 0.862 RESID 95 (Y): H 7.069 7.069 7.483 -0.414 RESID 96 (Q): N 119.872 119.872 119.408 0.464 RESID 96 (Q): HA 4.365 4.365 3.993 0.372 RESID 96 (Q): C 173.612 173.612 174.648 -1.036 RESID 96 (Q): CA 54.336 54.336 56.024 -1.688 RESID 96 (Q): CB 28.494 28.494 27.433 1.061 RESID 96 (Q): H 7.409 7.409 8.703 -1.294 RESID 97 (P): HA 4.318 4.318 4.258 0.060 RESID 97 (P): CA 63.014 63.014 64.801 -1.787 RESID 97 (P): CB 32.098 32.098 31.860 0.238 RESID 98 (R): N 121.759 121.759 119.514 2.245 RESID 98 (R): HA 4.342 4.342 4.562 -0.220 RESID 98 (R): C 176.848 176.848 175.563 1.285 RESID 98 (R): CA 56.221 56.221 55.662 0.559 RESID 98 (R): CB 31.087 31.087 30.178 0.909 RESID 98 (R): H 8.423 8.423 7.935 0.488 RESID 99 (T): N 115.292 115.292 118.283 -2.991 RESID 99 (T): HA 4.323 4.323 4.613 -0.290 RESID 99 (T): C 174.350 174.350 173.553 0.797 RESID 99 (T): CA 61.906 61.906 61.015 0.891 RESID 99 (T): CB 70.180 70.180 69.996 0.184 RESID 99 (T): H 8.179 8.179 8.433 -0.254 N HA C CA CB H RESID 1 (M): 1.748 0.384 1.173 1.107 -0.041 0.112 RESID 2 (P): ----- -0.524 ----- ----- -0.279 ----- RESID 3 (F): -4.983 -0.239 ----- 0.953 -0.821 -0.849 RESID 4 (A): -1.805 0.005 2.627 0.217 0.979 -0.364 RESID 5 (E): -0.032 -0.118 -0.258 0.657 0.210 -0.221 RESID 6 (D): 1.102 ----- 0.536 -0.261 -1.568 0.099 RESID 7 (K): -0.215 -0.082 1.008 0.165 0.809 0.289 RESID 8 (T): 2.445 -0.187 ----- 1.679 -1.496 0.101 RESID 9 (Y): -0.293 -0.036 0.176 -0.219 -0.569 0.281 RESID 10 (K): 1.047 -0.090 0.385 1.375 0.302 -0.359 RESID 11 (Y): 0.979 -0.299 0.141 1.269 -0.757 0.357 RESID 12 (I): 1.250 -0.743 -1.242 2.005 0.888 -0.529 RESID 13 (C): -4.147 -0.219 2.106 2.899 0.240 -0.747 RESID 14 (R): 0.654 -0.140 0.538 0.022 0.165 0.438 RESID 15 (N): 0.544 0.264 ----- 0.490 0.914 -0.016 RESID 16 (F): 0.168 1.694 1.922 1.957 1.931 -0.628 RESID 17 (S): -0.542 0.502 1.225 1.515 -0.138 0.494 RESID 18 (N): -0.213 -0.099 -1.367 -0.561 -0.761 -0.034 RESID 19 (F): 1.474 -0.422 -0.987 1.799 1.847 1.132 RESID 20 (C): -6.448 0.141 -1.097 2.254 1.420 -0.465 RESID 21 (N): -1.961 0.076 0.271 0.034 -1.280 0.623 RESID 22 (V): 2.204 -0.500 -0.419 2.089 -1.746 0.149 RESID 23 (D): 4.424 ----- ----- -1.815 -2.983 0.222 RESID 24 (V): 4.544 -0.728 -0.279 2.712 -0.524 0.659 RESID 25 (V): -2.130 -0.457 0.738 2.408 -0.137 0.161 RESID 26 (E): -2.450 -0.160 -0.708 -0.827 -0.902 -1.736 RESID 27 (I): -4.706 0.628 ----- -1.635 1.483 -0.237 RESID 28 (L): 1.261 -0.173 -0.906 -0.472 0.729 -0.018 RESID 29 (P): ----- -0.126 ----- ----- -0.131 ----- RESID 30 (Y): -2.469 0.034 -0.932 -2.209 -0.401 -0.029 RESID 31 (L): -0.030 0.086 -1.611 0.127 -0.081 0.178 RESID 32 (P): ----- -0.038 ----- ----- -0.416 ----- RESID 33 (C): -5.339 0.089 -0.629 -3.024 1.276 -1.361 RESID 34 (L): 1.730 0.260 0.138 -0.730 0.181 0.282 RESID 35 (T): -3.451 -0.062 -0.506 -0.840 1.217 -0.421 RESID 36 (A): -2.140 -0.089 0.588 0.157 -0.624 0.091 RESID 37 (R): -1.542 -0.135 1.728 -0.261 0.453 -0.647 RESID 38 (D): 1.201 -0.109 0.282 -0.448 0.814 -0.582 RESID 39 (Q): -0.486 -0.255 -0.318 1.427 -0.755 0.249 RESID 40 (D): -2.294 -0.102 0.411 -1.078 -2.917 0.205 RESID 41 (R): 0.670 0.067 0.982 -0.140 0.065 -0.106 RESID 42 (L): 1.838 -0.072 0.143 0.192 0.383 -0.343 RESID 43 (R): -0.237 -0.181 0.859 1.158 0.026 -0.078 RESID 44 (A): -0.280 0.052 1.292 -0.138 0.003 -0.535 RESID 45 (T): 0.027 -0.005 ----- -0.823 0.118 -0.146 RESID 46 (C): 3.447 -0.363 1.587 0.621 -0.249 -0.408 RESID 47 (T): 0.150 -0.337 ----- 0.618 0.242 0.003 RESID 48 (L): -1.348 -0.103 ----- 0.498 1.074 -0.292 RESID 49 (S): -1.240 0.172 -0.119 0.712 0.341 0.367 RESID 50 (G): -0.204 ----- 1.615 0.274 ----- 0.158 RESID 51 (N): 1.111 -0.263 -0.876 2.936 3.184 0.157 RESID 52 (R): -0.454 0.052 1.320 0.849 0.050 0.133 RESID 53 (D): -0.047 -0.255 0.230 -1.183 -1.920 0.504 RESID 54 (T): -2.232 -0.575 ----- 1.399 -1.847 0.154 RESID 55 (L): 3.618 -0.605 -0.889 -0.205 0.441 0.210 RESID 56 (W): -2.196 -0.303 0.627 -0.054 -0.002 -0.052 RESID 57 (H): -1.603 -0.017 -0.222 -1.668 -1.768 -0.342 RESID 58 (L): 1.880 -0.096 0.047 0.459 -0.739 0.191 RESID 59 (F): 1.226 0.193 -1.017 -2.101 -1.129 -0.266 RESID 60 (N): -1.744 -0.414 -0.069 0.648 0.680 -0.560 RESID 61 (T): 0.237 -0.465 ----- 0.901 -0.009 -0.013 RESID 62 (L): -2.111 -0.354 -0.677 0.383 1.339 0.099 RESID 63 (Q): -6.128 -1.554 -1.890 -1.537 -2.249 -1.078 RESID 64 (R): -2.165 -0.215 0.413 0.242 -0.078 -0.629 RESID 65 (R): 0.818 0.064 -0.686 0.050 -0.348 0.475 RESID 66 (P): ----- 0.115 ----- ----- 0.069 ----- RESID 67 (G): -2.632 ----- 1.881 1.342 ----- 0.414 RESID 68 (W): -2.833 -0.840 1.966 3.308 -0.005 -0.267 RESID 69 (V): -1.167 -0.754 0.796 0.999 -0.593 -0.941 RESID 70 (E): -3.137 -0.077 1.727 -0.512 -1.234 -1.158 RESID 71 (Y): -1.499 0.124 0.315 0.862 0.057 -0.747 RESID 72 (F): 0.745 0.257 ----- 0.002 0.673 0.648 RESID 73 (I): -0.287 -0.302 -0.217 3.631 2.926 0.056 RESID 74 (A): -1.704 -0.054 1.584 0.497 0.097 -0.333 RESID 75 (A): 1.090 0.413 -0.105 0.558 1.362 1.059 RESID 76 (L): -2.156 -0.240 0.999 1.002 1.416 0.607 RESID 77 (R): -1.182 -0.559 1.460 1.789 -0.774 -0.102 RESID 78 (G): 3.061 ----- -0.630 0.010 ----- 0.101 RESID 79 (C): -0.565 -0.146 -1.448 2.317 1.431 -0.319 RESID 80 (E): -4.147 -0.168 0.726 -0.468 -2.229 -0.098 RESID 81 (L): 3.464 0.217 ----- -0.940 -0.823 -0.081 RESID 82 (V): -4.152 -0.497 ----- 1.055 0.261 -0.418 RESID 83 (D): -0.369 0.029 0.328 -1.768 -3.632 -0.483 RESID 84 (L): 0.192 -0.105 0.156 -0.153 0.769 -0.165 RESID 85 (A): -1.029 -0.158 0.157 0.611 0.902 0.532 RESID 86 (D): -3.033 -0.047 0.174 -1.823 -3.936 -0.106 RESID 87 (E): 2.791 -0.190 -0.688 0.451 -1.538 -0.173 RESID 88 (V): -1.731 -0.521 -0.924 1.613 0.428 0.245 RESID 89 (A): -1.704 -0.194 0.285 0.478 -0.117 0.268 RESID 90 (S): -0.894 -0.184 1.181 0.665 -0.510 -0.072 RESID 91 (V): 1.699 -0.274 0.312 0.070 0.037 -0.041 RESID 92 (Y): 0.172 -0.278 ----- 0.370 0.406 -0.292 RESID 93 (Q): -0.850 -0.306 ----- 0.273 -0.098 0.429 RESID 94 (S): 2.293 -0.078 ----- 2.352 -1.044 0.325 RESID 95 (Y): -0.836 0.203 1.608 1.351 0.862 -0.414 RESID 96 (Q): 0.464 0.372 -1.036 -1.688 1.061 -1.294 RESID 97 (P): ----- 0.060 ----- -1.787 0.238 ----- RESID 98 (R): 2.245 -0.220 1.285 0.559 0.909 0.488 RESID 99 (T): -2.991 -0.290 0.797 0.891 0.184 -0.254 DATA CS_STAT_INFO N RMS: 2.301 ppm Count: 95 Average Difference: 0.538 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 101 Average Difference: 0.124 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 79 Average Difference: -0.256 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 96 Average Difference: -0.383 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 97 Average Difference: 0.079 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 95 Average Difference: 0.083 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 120.915 -5.222 RESID 0 (S): HA 4.531 4.531 4.428 0.103 RESID 0 (S): C 174.557 174.557 174.535 0.022 RESID 0 (S): CA 58.478 58.478 59.576 -1.098 RESID 0 (S): CB 64.380 64.380 62.306 2.074 RESID 0 (S): H 8.631 8.631 8.100 0.531 RESID 1 (M): N 123.111 123.111 120.208 2.903 RESID 1 (M): HA 4.728 4.728 4.254 0.474 RESID 1 (M): C 174.846 174.846 173.322 1.524 RESID 1 (M): CA 55.655 55.655 55.016 0.639 RESID 1 (M): CB 32.035 32.035 31.234 0.801 RESID 1 (M): H 8.641 8.641 8.206 0.435 RESID 2 (P): HA 4.477 4.477 5.038 -0.561 RESID 2 (P): CB 32.000 32.000 32.145 -0.145 RESID 3 (F): N 121.126 121.126 125.683 -4.557 RESID 3 (F): HA 4.366 4.366 4.638 -0.272 RESID 3 (F): CA 60.862 60.862 59.420 1.442 RESID 3 (F): CB 39.368 39.368 40.425 -1.058 RESID 3 (F): H 8.177 8.177 9.609 -1.432 RESID 4 (A): N 121.170 121.170 123.003 -1.833 RESID 4 (A): HA 3.835 3.835 3.935 -0.100 RESID 4 (A): C 181.522 181.522 178.807 2.715 RESID 4 (A): CA 55.454 55.454 55.745 -0.291 RESID 4 (A): CB 19.436 19.436 18.538 0.898 RESID 4 (A): H 8.444 8.444 8.941 -0.497 RESID 5 (E): N 118.932 118.932 118.452 0.480 RESID 5 (E): HA 3.855 3.855 4.056 -0.201 RESID 5 (E): C 177.971 177.971 177.981 -0.010 RESID 5 (E): CA 60.631 60.631 58.889 1.742 RESID 5 (E): CB 28.761 28.761 27.819 0.942 RESID 5 (E): H 8.454 8.454 8.713 -0.259 RESID 6 (D): N 120.471 120.471 120.924 -0.453 RESID 6 (D): C 178.885 178.885 177.930 0.955 RESID 6 (D): CA 57.072 57.072 57.707 -0.635 RESID 6 (D): CB 39.132 39.132 40.621 -1.489 RESID 6 (D): H 8.316 8.316 8.588 -0.272 RESID 7 (K): N 118.335 118.335 117.826 0.509 RESID 7 (K): HA 3.690 3.690 4.070 -0.380 RESID 7 (K): C 180.080 180.080 178.822 1.258 RESID 7 (K): CA 58.720 58.720 58.625 0.095 RESID 7 (K): CB 31.794 31.794 32.031 -0.237 RESID 7 (K): H 8.249 8.249 7.520 0.729 RESID 8 (T): N 119.222 119.222 117.385 1.837 RESID 8 (T): HA 3.975 3.975 4.089 -0.114 RESID 8 (T): CA 68.453 68.453 66.839 1.614 RESID 8 (T): CB 67.387 67.387 68.763 -1.376 RESID 8 (T): H 7.897 7.897 7.834 0.063 RESID 9 (Y): N 123.054 123.054 123.140 -0.086 RESID 9 (Y): HA 4.253 4.253 4.401 -0.148 RESID 9 (Y): C 177.441 177.441 177.651 -0.210 RESID 9 (Y): CA 61.898 61.898 62.491 -0.593 RESID 9 (Y): CB 37.849 37.849 38.702 -0.853 RESID 9 (Y): H 8.605 8.605 8.573 0.032 RESID 10 (K): N 118.366 118.366 118.055 0.311 RESID 10 (K): HA 3.594 3.594 4.161 -0.567 RESID 10 (K): C 178.885 178.885 178.285 0.600 RESID 10 (K): CA 60.044 60.044 57.683 2.361 RESID 10 (K): CB 32.045 32.045 31.481 0.564 RESID 10 (K): H 8.066 8.066 8.185 -0.119 RESID 11 (Y): N 120.539 120.539 119.969 0.570 RESID 11 (Y): HA 3.990 3.990 4.333 -0.343 RESID 11 (Y): C 178.233 178.233 177.714 0.519 RESID 11 (Y): CA 62.528 62.528 61.220 1.308 RESID 11 (Y): CB 38.363 38.363 39.386 -1.023 RESID 11 (Y): H 7.875 7.875 7.631 0.244 RESID 12 (I): N 121.893 121.893 120.046 1.847 RESID 12 (I): HA 3.096 3.096 3.983 -0.887 RESID 12 (I): C 177.015 177.015 177.295 -0.280 RESID 12 (I): CA 65.763 65.763 63.668 2.095 RESID 12 (I): CB 37.552 37.552 36.347 1.205 RESID 12 (I): H 8.154 8.154 8.428 -0.274 RESID 13 (C): N 113.894 113.894 116.849 -2.955 RESID 13 (C): HA 3.887 3.887 3.996 -0.109 RESID 13 (C): C 178.288 178.288 176.202 2.086 RESID 13 (C): CA 64.337 64.337 61.680 2.657 RESID 13 (C): CB 27.005 27.005 26.528 0.477 RESID 13 (C): H 7.551 7.551 7.901 -0.350 RESID 14 (R): N 119.228 119.228 118.182 1.046 RESID 14 (R): HA 4.070 4.070 4.094 -0.024 RESID 14 (R): C 177.127 177.127 176.994 0.133 RESID 14 (R): CA 58.494 58.494 58.803 -0.309 RESID 14 (R): CB 30.422 30.422 30.399 0.023 RESID 14 (R): H 7.991 7.991 7.670 0.321 RESID 15 (N): N 117.367 117.367 115.628 1.739 RESID 15 (N): HA 4.969 4.969 4.610 0.359 RESID 15 (N): CA 52.763 52.763 53.136 -0.374 RESID 15 (N): CB 38.585 38.585 37.661 0.924 RESID 15 (N): H 7.643 7.643 7.409 0.234 RESID 16 (F): N 122.356 122.356 123.129 -0.773 RESID 16 (F): HA 4.216 4.216 4.144 0.072 RESID 16 (F): C 178.084 178.084 176.720 1.364 RESID 16 (F): CA 63.177 63.177 61.440 1.737 RESID 16 (F): CB 40.589 40.589 39.035 1.554 RESID 16 (F): H 6.992 6.992 8.047 -1.055 RESID 17 (S): N 112.937 112.937 114.293 -1.356 RESID 17 (S): HA 4.199 4.199 4.198 0.001 RESID 17 (S): C 176.726 176.726 176.565 0.161 RESID 17 (S): CA 62.052 62.052 61.424 0.628 RESID 17 (S): CB 62.552 62.552 62.585 -0.033 RESID 17 (S): H 8.840 8.840 8.671 0.169 RESID 18 (N): N 118.809 118.809 120.929 -2.120 RESID 18 (N): HA 4.358 4.358 4.516 -0.158 RESID 18 (N): C 175.967 175.967 175.540 0.427 RESID 18 (N): CA 54.910 54.910 55.204 -0.294 RESID 18 (N): CB 37.828 37.828 39.061 -1.233 RESID 18 (N): H 8.130 8.130 7.774 0.356 RESID 19 (F): N 115.750 115.750 113.448 2.302 RESID 19 (F): HA 4.285 4.285 4.940 -0.655 RESID 19 (F): C 175.370 175.370 174.751 0.619 RESID 19 (F): CA 58.862 58.862 53.746 5.116 RESID 19 (F): CB 39.878 39.878 37.394 2.484 RESID 19 (F): H 8.062 8.062 7.277 0.785 RESID 20 (C): N 113.958 113.958 119.109 -5.151 RESID 20 (C): HA 3.943 3.943 4.479 -0.536 RESID 20 (C): C 173.823 173.823 173.626 0.197 RESID 20 (C): CA 61.788 61.788 58.970 2.818 RESID 20 (C): CB 27.383 27.383 28.107 -0.724 RESID 20 (C): H 6.850 6.850 7.751 -0.901 RESID 21 (N): N 116.691 116.691 118.075 -1.384 RESID 21 (N): HA 4.744 4.744 4.852 -0.108 RESID 21 (N): C 175.299 175.299 173.670 1.629 RESID 21 (N): CA 53.290 53.290 53.514 -0.224 RESID 21 (N): CB 38.313 38.313 39.826 -1.513 RESID 21 (N): H 8.251 8.251 7.976 0.275 RESID 22 (V): N 122.431 122.431 122.107 0.324 RESID 22 (V): HA 3.550 3.550 4.215 -0.665 RESID 22 (V): C 174.034 174.034 173.576 0.458 RESID 22 (V): CA 63.937 63.937 60.538 3.399 RESID 22 (V): CB 31.523 31.523 35.524 -4.001 RESID 22 (V): H 7.573 7.573 8.030 -0.457 RESID 23 (D): N 127.219 127.219 122.779 4.440 RESID 23 (D): CA 52.186 52.186 54.123 -1.938 RESID 23 (D): CB 38.793 38.793 41.877 -3.084 RESID 23 (D): H 8.687 8.687 8.411 0.276 RESID 24 (V): N 127.835 127.835 119.499 8.336 RESID 24 (V): HA 3.293 3.293 4.241 -0.948 RESID 24 (V): C 176.867 176.867 176.804 0.063 RESID 24 (V): CA 67.163 67.163 63.342 3.821 RESID 24 (V): CB 32.015 32.015 34.117 -2.102 RESID 24 (V): H 9.409 9.409 8.269 1.140 RESID 25 (V): N 114.324 114.324 117.881 -3.557 RESID 25 (V): HA 3.519 3.519 4.063 -0.544 RESID 25 (V): C 178.006 178.006 177.975 0.031 RESID 25 (V): CA 66.688 66.688 64.902 1.786 RESID 25 (V): CB 31.532 31.532 31.338 0.194 RESID 25 (V): H 8.038 8.038 7.698 0.340 RESID 26 (E): N 117.009 117.009 121.013 -4.004 RESID 26 (E): HA 4.091 4.091 4.207 -0.116 RESID 26 (E): C 177.303 177.303 178.561 -1.258 RESID 26 (E): CA 57.432 57.432 58.843 -1.411 RESID 26 (E): CB 28.965 28.965 29.641 -0.676 RESID 26 (E): H 7.220 7.220 9.074 -1.854 RESID 27 (I): N 114.080 114.080 118.769 -4.689 RESID 27 (I): HA 4.361 4.361 3.880 0.481 RESID 27 (I): CA 62.732 62.732 64.501 -1.769 RESID 27 (I): CB 39.591 39.591 38.048 1.543 RESID 27 (I): H 7.647 7.647 7.894 -0.247 RESID 28 (L): N 121.867 121.867 120.214 1.653 RESID 28 (L): HA 3.937 3.937 4.121 -0.184 RESID 28 (L): C 175.756 175.756 177.131 -1.375 RESID 28 (L): CA 59.967 59.967 59.922 0.045 RESID 28 (L): CB 39.513 39.513 38.873 0.640 RESID 28 (L): H 7.434 7.434 7.218 0.216 RESID 29 (P): HA 4.210 4.210 4.257 -0.047 RESID 29 (P): CB 31.310 31.310 31.180 0.130 RESID 30 (Y): N 113.832 113.832 115.296 -1.464 RESID 30 (Y): HA 4.502 4.502 4.618 -0.116 RESID 30 (Y): C 174.386 174.386 174.965 -0.579 RESID 30 (Y): CA 57.694 57.694 57.987 -0.293 RESID 30 (Y): CB 39.099 39.099 39.366 -0.267 RESID 30 (Y): H 7.628 7.628 7.623 0.005 RESID 31 (L): N 118.331 118.331 121.723 -3.392 RESID 31 (L): HA 4.877 4.877 5.001 -0.124 RESID 31 (L): C 173.849 173.849 174.722 -0.873 RESID 31 (L): CA 51.692 51.692 51.681 0.011 RESID 31 (L): CB 42.802 42.802 44.676 -1.875 RESID 31 (L): H 7.619 7.619 7.391 0.228 RESID 32 (P): HA 4.355 4.355 4.620 -0.265 RESID 32 (P): CB 31.410 31.410 31.124 0.286 RESID 33 (C): N 110.978 110.978 117.158 -6.180 RESID 33 (C): HA 4.341 4.341 3.960 0.381 RESID 33 (C): C 174.139 174.139 174.098 0.041 RESID 33 (C): CA 56.212 56.212 58.789 -2.577 RESID 33 (C): CB 28.922 28.922 28.034 0.888 RESID 33 (C): H 6.414 6.414 8.217 -1.803 RESID 34 (L): N 123.111 123.111 118.269 4.842 RESID 34 (L): HA 4.606 4.606 4.473 0.133 RESID 34 (L): C 176.646 176.646 176.984 -0.338 RESID 34 (L): CA 53.891 53.891 53.874 0.017 RESID 34 (L): CB 42.691 42.691 42.688 0.003 RESID 34 (L): H 7.550 7.550 7.250 0.300 RESID 35 (T): N 113.831 113.831 114.226 -0.395 RESID 35 (T): HA 4.205 4.205 4.427 -0.222 RESID 35 (T): C 175.324 175.324 175.746 -0.422 RESID 35 (T): CA 61.200 61.200 61.461 -0.261 RESID 35 (T): CB 71.318 71.318 69.735 1.583 RESID 35 (T): H 8.586 8.586 9.111 -0.525 RESID 36 (A): N 124.128 124.128 126.801 -2.673 RESID 36 (A): HA 3.924 3.924 4.012 -0.088 RESID 36 (A): C 180.397 180.397 179.656 0.741 RESID 36 (A): CA 55.920 55.920 55.654 0.266 RESID 36 (A): CB 17.803 17.803 18.343 -0.540 RESID 36 (A): H 8.836 8.836 8.705 0.131 RESID 37 (R): N 116.793 116.793 118.503 -1.710 RESID 37 (R): HA 3.986 3.986 3.997 -0.011 RESID 37 (R): C 179.272 179.272 178.300 0.972 RESID 37 (R): CA 59.232 59.232 59.884 -0.652 RESID 37 (R): CB 29.905 29.905 29.464 0.441 RESID 37 (R): H 8.060 8.060 8.656 -0.596 RESID 38 (D): N 120.030 120.030 118.546 1.484 RESID 38 (D): HA 4.248 4.248 4.407 -0.159 RESID 38 (D): C 178.885 178.885 178.514 0.371 RESID 38 (D): CA 57.187 57.187 57.391 -0.204 RESID 38 (D): CB 40.933 40.933 40.094 0.839 RESID 38 (D): H 7.782 7.782 7.641 0.141 RESID 39 (Q): N 118.223 118.223 119.012 -0.789 RESID 39 (Q): HA 3.665 3.665 3.892 -0.227 RESID 39 (Q): C 178.041 178.041 178.151 -0.110 RESID 39 (Q): CA 60.601 60.601 59.047 1.554 RESID 39 (Q): CB 27.797 27.797 28.514 -0.717 RESID 39 (Q): H 8.476 8.476 7.971 0.505 RESID 40 (D): N 117.908 117.908 120.251 -2.343 RESID 40 (D): HA 4.253 4.253 4.273 -0.020 RESID 40 (D): C 178.639 178.639 178.583 0.056 RESID 40 (D): CA 56.400 56.400 57.493 -1.093 RESID 40 (D): CB 38.028 38.028 40.874 -2.846 RESID 40 (D): H 8.386 8.386 8.487 -0.101 RESID 41 (R): N 120.990 120.990 118.684 2.306 RESID 41 (R): HA 4.042 4.042 4.014 0.028 RESID 41 (R): C 179.795 179.795 178.867 0.928 RESID 41 (R): CA 59.445 59.445 58.045 1.400 RESID 41 (R): CB 30.258 30.258 29.535 0.723 RESID 41 (R): H 8.130 8.130 7.797 0.333 RESID 42 (L): N 121.219 121.219 120.453 0.766 RESID 42 (L): HA 3.935 3.935 4.027 -0.092 RESID 42 (L): C 178.850 178.850 178.840 0.010 RESID 42 (L): CA 58.267 58.267 58.188 0.079 RESID 42 (L): CB 42.033 42.033 41.472 0.561 RESID 42 (L): H 8.179 8.179 7.924 0.255 RESID 43 (R): N 119.310 119.310 118.272 1.038 RESID 43 (R): HA 3.724 3.724 4.202 -0.478 RESID 43 (R): C 179.099 179.099 176.996 2.103 RESID 43 (R): CA 60.814 60.814 56.648 4.165 RESID 43 (R): CB 30.179 30.179 29.444 0.735 RESID 43 (R): H 8.296 8.296 8.436 -0.140 RESID 44 (A): N 121.305 121.305 121.082 0.223 RESID 44 (A): HA 4.103 4.103 4.298 -0.195 RESID 44 (A): C 180.924 180.924 179.468 1.456 RESID 44 (A): CA 55.225 55.225 54.449 0.776 RESID 44 (A): CB 18.096 18.096 18.696 -0.600 RESID 44 (A): H 7.774 7.774 7.466 0.308 RESID 45 (T): N 115.017 115.017 117.156 -2.139 RESID 45 (T): HA 3.879 3.879 3.983 -0.104 RESID 45 (T): CA 66.327 66.327 67.051 -0.724 RESID 45 (T): CB 68.809 68.809 68.490 0.319 RESID 45 (T): H 8.167 8.167 8.437 -0.270 RESID 46 (C): N 123.609 123.609 118.316 5.293 RESID 46 (C): HA 4.019 4.019 4.334 -0.315 RESID 46 (C): C 178.077 178.077 175.894 2.183 RESID 46 (C): CA 62.945 62.945 61.463 1.482 RESID 46 (C): CB 26.139 26.139 26.698 -0.558 RESID 46 (C): H 8.084 8.084 8.192 -0.108 RESID 47 (T): N 115.520 115.520 115.519 0.001 RESID 47 (T): HA 3.915 3.915 4.287 -0.372 RESID 47 (T): CA 66.063 66.063 64.826 1.237 RESID 47 (T): CB 69.245 69.245 68.977 0.268 RESID 47 (T): H 7.735 7.735 7.492 0.243 RESID 48 (L): N 120.099 120.099 121.965 -1.866 RESID 48 (L): HA 4.226 4.226 4.220 0.006 RESID 48 (L): CA 57.563 57.563 57.222 0.341 RESID 48 (L): CB 43.625 43.625 42.362 1.263 RESID 48 (L): H 7.464 7.464 7.338 0.126 RESID 49 (S): N 111.979 111.979 112.870 -0.891 RESID 49 (S): HA 4.661 4.661 4.535 0.126 RESID 49 (S): C 175.581 175.581 175.166 0.415 RESID 49 (S): CA 59.590 59.590 58.808 0.782 RESID 49 (S): CB 65.335 65.335 64.371 0.964 RESID 49 (S): H 8.781 8.781 8.122 0.659 RESID 50 (G): N 110.194 110.194 107.934 2.260 RESID 50 (G): C 175.123 175.123 172.877 2.246 RESID 50 (G): CA 44.902 44.902 45.128 -0.226 RESID 50 (G): H 7.955 7.955 7.472 0.483 RESID 51 (N): N 121.050 121.050 119.577 1.473 RESID 51 (N): HA 4.250 4.250 4.591 -0.341 RESID 51 (N): C 176.403 176.403 176.922 -0.519 RESID 51 (N): CA 59.303 59.303 55.444 3.859 RESID 51 (N): CB 41.599 41.599 38.695 2.904 RESID 51 (N): H 8.898 8.898 8.831 0.067 RESID 52 (R): N 119.825 119.825 119.266 0.559 RESID 52 (R): HA 4.038 4.038 4.134 -0.096 RESID 52 (R): C 178.850 178.850 177.354 1.496 RESID 52 (R): CA 61.064 61.064 59.556 1.508 RESID 52 (R): CB 30.023 30.023 29.930 0.093 RESID 52 (R): H 8.696 8.696 8.495 0.201 RESID 53 (D): N 116.032 116.032 117.136 -1.104 RESID 53 (D): HA 4.546 4.546 4.782 -0.236 RESID 53 (D): C 178.996 178.996 178.589 0.407 RESID 53 (D): CA 56.079 56.079 57.265 -1.186 RESID 53 (D): CB 38.371 38.371 40.584 -2.213 RESID 53 (D): H 9.036 9.036 8.500 0.536 RESID 54 (T): N 115.848 115.848 117.467 -1.619 RESID 54 (T): HA 3.746 3.746 4.467 -0.721 RESID 54 (T): CA 67.885 67.885 66.217 1.668 RESID 54 (T): CB 66.953 66.953 68.898 -1.945 RESID 54 (T): H 7.782 7.782 7.847 -0.065 RESID 55 (L): N 125.987 125.987 122.762 3.225 RESID 55 (L): HA 3.554 3.554 4.070 -0.516 RESID 55 (L): C 177.901 177.901 177.923 -0.022 RESID 55 (L): CA 58.453 58.453 58.157 0.296 RESID 55 (L): CB 41.863 41.863 41.615 0.248 RESID 55 (L): H 8.740 8.740 7.865 0.875 RESID 56 (W): N 116.672 116.672 116.067 0.605 RESID 56 (W): HA 4.080 4.080 4.757 -0.677 RESID 56 (W): C 179.588 179.588 177.603 1.985 RESID 56 (W): CA 61.481 61.481 60.056 1.425 RESID 56 (W): CB 29.192 29.192 29.245 -0.053 RESID 56 (W): H 7.642 7.642 8.126 -0.484 RESID 57 (H): N 115.754 115.754 114.816 0.938 RESID 57 (H): HA 4.276 4.276 4.645 -0.369 RESID 57 (H): C 177.514 177.514 175.801 1.713 RESID 57 (H): CA 58.952 58.952 58.399 0.553 RESID 57 (H): CB 28.002 28.002 31.234 -3.232 RESID 57 (H): H 7.407 7.407 7.987 -0.580 RESID 58 (L): N 123.934 123.934 121.449 2.485 RESID 58 (L): HA 3.787 3.787 4.130 -0.343 RESID 58 (L): C 178.115 178.115 177.459 0.656 RESID 58 (L): CA 58.909 58.909 56.921 1.988 RESID 58 (L): CB 40.815 40.815 42.064 -1.249 RESID 58 (L): H 8.996 8.996 7.679 1.317 RESID 59 (F): N 117.721 117.721 115.692 2.029 RESID 59 (F): HA 3.935 3.935 4.024 -0.089 RESID 59 (F): C 176.987 176.987 176.013 0.974 RESID 59 (F): CA 60.113 60.113 61.542 -1.429 RESID 59 (F): CB 36.960 36.960 38.660 -1.700 RESID 59 (F): H 8.201 8.201 7.967 0.234 RESID 60 (N): N 115.695 115.695 116.126 -0.431 RESID 60 (N): HA 3.919 3.919 4.598 -0.679 RESID 60 (N): C 176.670 176.670 176.084 0.586 RESID 60 (N): CA 56.756 56.756 54.878 1.878 RESID 60 (N): CB 39.318 39.318 39.238 0.080 RESID 60 (N): H 7.666 7.666 8.093 -0.427 RESID 61 (T): N 115.110 115.110 116.867 -1.757 RESID 61 (T): HA 3.733 3.733 3.867 -0.134 RESID 61 (T): CA 66.319 66.319 65.169 1.150 RESID 61 (T): CB 69.174 69.174 67.443 1.731 RESID 61 (T): H 7.782 7.782 8.527 -0.745 RESID 62 (L): N 121.559 121.559 122.981 -1.422 RESID 62 (L): HA 3.489 3.489 3.906 -0.417 RESID 62 (L): C 176.600 176.600 176.704 -0.104 RESID 62 (L): CA 57.965 57.965 57.739 0.226 RESID 62 (L): CB 42.335 42.335 41.550 0.784 RESID 62 (L): H 8.362 8.362 7.610 0.752 RESID 63 (Q): N 109.150 109.150 114.771 -5.621 RESID 63 (Q): HA 2.077 2.077 3.303 -1.226 RESID 63 (Q): C 175.194 175.194 177.661 -2.467 RESID 63 (Q): CA 56.266 56.266 57.623 -1.357 RESID 63 (Q): CB 25.694 25.694 27.674 -1.980 RESID 63 (Q): H 6.458 6.458 7.462 -1.004 RESID 64 (R): N 116.029 116.029 118.078 -2.049 RESID 64 (R): HA 4.098 4.098 4.204 -0.106 RESID 64 (R): C 176.459 176.459 176.488 -0.029 RESID 64 (R): CA 56.143 56.143 57.320 -1.177 RESID 64 (R): CB 30.584 30.584 30.788 -0.204 RESID 64 (R): H 6.596 6.596 7.434 -0.838 RESID 65 (R): N 120.422 120.422 119.377 1.045 RESID 65 (R): HA 4.834 4.834 4.506 0.328 RESID 65 (R): C 173.436 173.436 174.522 -1.086 RESID 65 (R): CA 51.545 51.545 53.373 -1.828 RESID 65 (R): CB 28.996 28.996 29.050 -0.054 RESID 65 (R): H 7.932 7.932 7.520 0.412 RESID 66 (P): HA 4.574 4.574 4.585 -0.011 RESID 66 (P): CB 32.059 32.059 31.989 0.070 RESID 67 (G): N 111.953 111.953 114.725 -2.772 RESID 67 (G): C 177.057 177.057 175.931 1.126 RESID 67 (G): CA 46.307 46.307 45.314 0.993 RESID 67 (G): H 9.198 9.198 8.712 0.486 RESID 68 (W): N 117.467 117.467 117.411 0.056 RESID 68 (W): HA 4.342 4.342 4.454 -0.112 RESID 68 (W): C 177.690 177.690 176.637 1.053 RESID 68 (W): CA 60.116 60.116 59.106 1.010 RESID 68 (W): CB 29.190 29.190 28.190 1.000 RESID 68 (W): H 7.647 7.647 7.616 0.031 RESID 69 (V): N 121.482 121.482 121.442 0.040 RESID 69 (V): HA 2.637 2.637 3.312 -0.675 RESID 69 (V): C 177.993 177.993 177.808 0.185 RESID 69 (V): CA 67.466 67.466 65.984 1.483 RESID 69 (V): CB 30.026 30.026 30.488 -0.462 RESID 69 (V): H 6.666 6.666 6.869 -0.203 RESID 70 (E): N 116.350 116.350 119.183 -2.833 RESID 70 (E): HA 3.825 3.825 3.913 -0.088 RESID 70 (E): C 180.362 180.362 179.309 1.053 RESID 70 (E): CA 59.221 59.221 59.365 -0.144 RESID 70 (E): CB 27.305 27.305 29.142 -1.837 RESID 70 (E): H 7.410 7.410 7.660 -0.250 RESID 71 (Y): N 116.750 116.750 118.652 -1.902 RESID 71 (Y): HA 4.450 4.450 4.308 0.142 RESID 71 (Y): C 178.411 178.411 178.087 0.324 RESID 71 (Y): CA 61.602 61.602 60.724 0.878 RESID 71 (Y): CB 38.355 38.355 38.425 -0.070 RESID 71 (Y): H 7.159 7.159 7.459 -0.300 RESID 72 (F): N 121.610 121.610 120.987 0.623 RESID 72 (F): HA 4.502 4.502 4.188 0.314 RESID 72 (F): CA 60.820 60.820 61.552 -0.732 RESID 72 (F): CB 40.049 40.049 39.320 0.729 RESID 72 (F): H 9.007 9.007 8.389 0.618 RESID 73 (I): N 119.200 119.200 119.084 0.116 RESID 73 (I): HA 3.180 3.180 3.459 -0.279 RESID 73 (I): C 177.620 177.620 177.536 0.084 RESID 73 (I): CA 67.197 67.197 65.677 1.520 RESID 73 (I): CB 39.023 39.023 37.573 1.450 RESID 73 (I): H 8.644 8.644 8.736 -0.092 RESID 74 (A): N 119.624 119.624 120.089 -0.465 RESID 74 (A): HA 3.954 3.954 4.131 -0.177 RESID 74 (A): C 181.030 181.030 178.959 2.071 RESID 74 (A): CA 55.411 55.411 54.329 1.082 RESID 74 (A): CB 18.136 18.136 18.017 0.119 RESID 74 (A): H 7.476 7.476 7.729 -0.253 RESID 75 (A): N 123.625 123.625 122.928 0.697 RESID 75 (A): HA 3.838 3.838 4.272 -0.434 RESID 75 (A): C 179.272 179.272 179.334 -0.062 RESID 75 (A): CA 55.102 55.102 54.470 0.632 RESID 75 (A): CB 19.593 19.593 18.547 1.046 RESID 75 (A): H 8.524 8.524 7.153 1.371 RESID 76 (L): N 118.114 118.114 120.505 -2.391 RESID 76 (L): HA 3.672 3.672 4.018 -0.346 RESID 76 (L): C 180.001 180.001 179.060 0.941 RESID 76 (L): CA 58.256 58.256 57.190 1.066 RESID 76 (L): CB 41.619 41.619 40.359 1.260 RESID 76 (L): H 8.153 8.153 7.808 0.345 RESID 77 (R): N 117.830 117.830 119.223 -1.393 RESID 77 (R): HA 3.447 3.447 3.994 -0.547 RESID 77 (R): C 180.889 180.889 179.206 1.683 RESID 77 (R): CA 61.066 61.066 59.317 1.749 RESID 77 (R): CB 29.197 29.197 29.862 -0.665 RESID 77 (R): H 7.945 7.945 8.170 -0.225 RESID 78 (G): N 110.202 110.202 108.306 1.896 RESID 78 (G): C 174.807 174.807 174.492 0.315 RESID 78 (G): CA 46.560 46.560 46.068 0.492 RESID 78 (G): H 8.269 8.269 7.990 0.279 RESID 79 (C): N 115.567 115.567 117.727 -2.160 RESID 79 (C): HA 4.389 4.389 4.616 -0.227 RESID 79 (C): C 173.025 173.025 174.320 -1.295 RESID 79 (C): CA 59.957 59.957 57.499 2.458 RESID 79 (C): CB 27.805 27.805 28.155 -0.350 RESID 79 (C): H 7.132 7.132 7.230 -0.098 RESID 80 (E): N 111.759 111.759 115.642 -3.883 RESID 80 (E): HA 3.733 3.733 3.923 -0.190 RESID 80 (E): C 175.827 175.827 175.091 0.736 RESID 80 (E): CA 57.467 57.467 57.828 -0.361 RESID 80 (E): CB 24.717 24.717 26.530 -1.813 RESID 80 (E): H 7.772 7.772 7.992 -0.220 RESID 81 (L): N 124.692 124.692 121.300 3.392 RESID 81 (L): HA 4.691 4.691 4.472 0.219 RESID 81 (L): CA 52.955 52.955 54.040 -1.085 RESID 81 (L): CB 39.391 39.391 40.272 -0.881 RESID 81 (L): H 8.167 8.167 8.339 -0.172 RESID 82 (V): N 118.320 118.320 122.410 -4.090 RESID 82 (V): HA 3.177 3.177 3.657 -0.480 RESID 82 (V): CA 66.710 66.710 66.396 0.314 RESID 82 (V): CB 31.948 31.948 31.527 0.421 RESID 82 (V): H 7.141 7.141 7.592 -0.451 RESID 83 (D): N 118.733 118.733 120.470 -1.737 RESID 83 (D): HA 4.332 4.332 4.395 -0.063 RESID 83 (D): C 178.674 178.674 178.447 0.227 RESID 83 (D): CA 56.443 56.443 56.968 -0.525 RESID 83 (D): CB 36.829 36.829 39.743 -2.914 RESID 83 (D): H 8.385 8.385 8.656 -0.271 RESID 84 (L): N 121.026 121.026 120.588 0.438 RESID 84 (L): HA 3.979 3.979 4.204 -0.225 RESID 84 (L): C 178.796 178.796 179.412 -0.616 RESID 84 (L): CA 57.522 57.522 57.043 0.479 RESID 84 (L): CB 42.495 42.495 41.739 0.756 RESID 84 (L): H 7.770 7.770 7.933 -0.163 RESID 85 (A): N 121.525 121.525 121.518 0.007 RESID 85 (A): HA 3.661 3.661 3.866 -0.205 RESID 85 (A): C 179.322 179.322 179.230 0.092 RESID 85 (A): CA 55.841 55.841 55.088 0.753 RESID 85 (A): CB 18.927 18.927 18.093 0.834 RESID 85 (A): H 8.126 8.126 7.728 0.398 RESID 86 (D): N 115.349 115.349 118.426 -3.077 RESID 86 (D): HA 4.273 4.273 4.323 -0.050 RESID 86 (D): C 178.463 178.463 178.114 0.349 RESID 86 (D): CA 55.711 55.711 57.615 -1.904 RESID 86 (D): CB 37.162 37.162 41.114 -3.952 RESID 86 (D): H 8.410 8.410 8.069 0.341 RESID 87 (E): N 122.529 122.529 118.932 3.597 RESID 87 (E): HA 4.036 4.036 4.103 -0.067 RESID 87 (E): C 178.508 178.508 179.088 -0.580 RESID 87 (E): CA 59.354 59.354 59.077 0.277 RESID 87 (E): CB 28.273 28.273 29.612 -1.339 RESID 87 (E): H 8.012 8.012 7.969 0.043 RESID 88 (V): N 119.148 119.148 120.345 -1.197 RESID 88 (V): HA 3.330 3.330 3.787 -0.457 RESID 88 (V): C 177.240 177.240 177.574 -0.334 RESID 88 (V): CA 67.249 67.249 65.441 1.808 RESID 88 (V): CB 31.529 31.529 31.908 -0.379 RESID 88 (V): H 8.291 8.291 7.551 0.740 RESID 89 (A): N 120.709 120.709 123.191 -2.482 RESID 89 (A): HA 3.915 3.915 4.002 -0.087 RESID 89 (A): C 180.186 180.186 179.788 0.398 RESID 89 (A): CA 56.059 56.059 55.513 0.546 RESID 89 (A): CB 18.235 18.235 18.232 0.003 RESID 89 (A): H 8.548 8.548 8.030 0.518 RESID 90 (S): N 113.035 113.035 112.808 0.227 RESID 90 (S): HA 4.047 4.047 4.376 -0.329 RESID 90 (S): C 177.564 177.564 176.350 1.214 RESID 90 (S): CA 61.771 61.771 61.240 0.531 RESID 90 (S): CB 62.907 62.907 62.786 0.121 RESID 90 (S): H 7.969 7.969 7.878 0.091 RESID 91 (V): N 123.417 123.417 122.176 1.241 RESID 91 (V): HA 3.347 3.347 3.521 -0.174 RESID 91 (V): C 178.428 178.428 177.565 0.863 RESID 91 (V): CA 66.129 66.129 66.061 0.068 RESID 91 (V): CB 31.771 31.771 31.850 -0.079 RESID 91 (V): H 7.713 7.713 7.196 0.517 RESID 92 (Y): N 121.458 121.458 118.965 2.493 RESID 92 (Y): HA 4.191 4.191 4.423 -0.232 RESID 92 (Y): CA 60.994 60.994 58.843 2.151 RESID 92 (Y): CB 38.985 38.985 38.286 0.699 RESID 92 (Y): H 8.395 8.395 7.799 0.596 RESID 93 (Q): N 115.549 115.549 118.650 -3.101 RESID 93 (Q): HA 3.711 3.711 4.006 -0.295 RESID 93 (Q): CA 58.094 58.094 58.409 -0.315 RESID 93 (Q): CB 28.298 28.298 28.769 -0.471 RESID 93 (Q): H 8.167 8.167 7.588 0.579 RESID 94 (S): N 115.923 115.923 112.896 3.027 RESID 94 (S): HA 4.096 4.096 4.232 -0.136 RESID 94 (S): CA 60.971 60.971 59.704 1.267 RESID 94 (S): CB 62.635 62.635 63.814 -1.179 RESID 94 (S): H 7.642 7.642 7.359 0.283 RESID 95 (Y): N 119.565 119.565 122.931 -3.366 RESID 95 (Y): HA 4.759 4.759 4.310 0.449 RESID 95 (Y): C 175.334 175.334 174.472 0.862 RESID 95 (Y): CA 57.698 57.698 58.018 -0.320 RESID 95 (Y): CB 39.319 39.319 36.271 3.048 RESID 95 (Y): H 7.069 7.069 7.259 -0.190 RESID 96 (Q): N 119.872 119.872 119.560 0.312 RESID 96 (Q): HA 4.365 4.365 3.968 0.397 RESID 96 (Q): C 173.612 173.612 174.031 -0.419 RESID 96 (Q): CA 54.336 54.336 55.672 -1.335 RESID 96 (Q): CB 28.494 28.494 27.611 0.883 RESID 96 (Q): H 7.409 7.409 7.899 -0.490 RESID 97 (P): HA 4.318 4.318 4.387 -0.069 RESID 97 (P): CA 63.014 63.014 63.847 -0.833 RESID 97 (P): CB 32.098 32.098 32.087 0.012 RESID 98 (R): N 121.759 121.759 115.979 5.780 RESID 98 (R): HA 4.342 4.342 4.605 -0.263 RESID 98 (R): C 176.848 176.848 174.936 1.912 RESID 98 (R): CA 56.221 56.221 54.760 1.461 RESID 98 (R): CB 31.087 31.087 31.575 -0.488 RESID 98 (R): H 8.423 8.423 7.425 0.998 RESID 99 (T): N 115.292 115.292 118.531 -3.239 RESID 99 (T): HA 4.323 4.323 4.523 -0.200 RESID 99 (T): C 174.350 174.350 174.141 0.209 RESID 99 (T): CA 61.906 61.906 63.429 -1.523 RESID 99 (T): CB 70.180 70.180 67.646 2.534 RESID 99 (T): H 8.179 8.179 8.473 -0.294 N HA C CA CB H RESID 1 (M): 2.903 0.474 1.524 0.639 0.801 0.435 RESID 2 (P): ----- -0.561 ----- ----- -0.145 ----- RESID 3 (F): -4.557 -0.272 ----- 1.442 -1.058 -1.432 RESID 4 (A): -1.833 -0.100 2.715 -0.291 0.898 -0.497 RESID 5 (E): 0.480 -0.201 -0.010 1.742 0.942 -0.259 RESID 6 (D): -0.453 ----- 0.955 -0.635 -1.489 -0.272 RESID 7 (K): 0.509 -0.380 1.258 0.095 -0.237 0.729 RESID 8 (T): 1.837 -0.114 ----- 1.614 -1.376 0.063 RESID 9 (Y): -0.086 -0.148 -0.210 -0.593 -0.853 0.032 RESID 10 (K): 0.311 -0.567 0.600 2.361 0.564 -0.119 RESID 11 (Y): 0.570 -0.343 0.519 1.308 -1.023 0.244 RESID 12 (I): 1.847 -0.887 -0.280 2.095 1.205 -0.274 RESID 13 (C): -2.955 -0.109 2.086 2.657 0.477 -0.350 RESID 14 (R): 1.046 -0.024 0.133 -0.309 0.023 0.321 RESID 15 (N): 1.739 0.359 ----- -0.374 0.924 0.234 RESID 16 (F): -0.773 0.072 1.364 1.737 1.554 -1.055 RESID 17 (S): -1.356 0.001 0.161 0.628 -0.033 0.169 RESID 18 (N): -2.120 -0.158 0.427 -0.294 -1.233 0.356 RESID 19 (F): 2.302 -0.655 0.619 5.116 2.484 0.785 RESID 20 (C): -5.151 -0.536 0.197 2.818 -0.724 -0.901 RESID 21 (N): -1.384 -0.108 1.629 -0.224 -1.513 0.275 RESID 22 (V): 0.324 -0.665 0.458 3.399 -4.001 -0.457 RESID 23 (D): 4.440 ----- ----- -1.938 -3.084 0.276 RESID 24 (V): 8.336 -0.948 0.063 3.821 -2.102 1.140 RESID 25 (V): -3.557 -0.544 0.031 1.786 0.194 0.340 RESID 26 (E): -4.004 -0.116 -1.258 -1.411 -0.676 -1.854 RESID 27 (I): -4.689 0.481 ----- -1.769 1.543 -0.247 RESID 28 (L): 1.653 -0.184 -1.375 0.045 0.640 0.216 RESID 29 (P): ----- -0.047 ----- ----- 0.130 ----- RESID 30 (Y): -1.464 -0.116 -0.579 -0.293 -0.267 0.005 RESID 31 (L): -3.392 -0.124 -0.873 0.011 -1.875 0.228 RESID 32 (P): ----- -0.265 ----- ----- 0.286 ----- RESID 33 (C): -6.180 0.381 0.041 -2.577 0.888 -1.803 RESID 34 (L): 4.842 0.133 -0.338 0.017 0.003 0.300 RESID 35 (T): -0.395 -0.222 -0.422 -0.261 1.583 -0.525 RESID 36 (A): -2.673 -0.088 0.741 0.266 -0.540 0.131 RESID 37 (R): -1.710 -0.011 0.972 -0.652 0.441 -0.596 RESID 38 (D): 1.484 -0.159 0.371 -0.204 0.839 0.141 RESID 39 (Q): -0.789 -0.227 -0.110 1.554 -0.717 0.505 RESID 40 (D): -2.343 -0.020 0.056 -1.093 -2.846 -0.101 RESID 41 (R): 2.306 0.028 0.928 1.400 0.723 0.333 RESID 42 (L): 0.766 -0.092 0.010 0.079 0.561 0.255 RESID 43 (R): 1.038 -0.478 2.103 4.165 0.735 -0.140 RESID 44 (A): 0.223 -0.195 1.456 0.776 -0.600 0.308 RESID 45 (T): -2.139 -0.104 ----- -0.724 0.319 -0.270 RESID 46 (C): 5.293 -0.315 2.183 1.482 -0.558 -0.108 RESID 47 (T): 0.001 -0.372 ----- 1.237 0.268 0.243 RESID 48 (L): -1.866 0.006 ----- 0.341 1.263 0.126 RESID 49 (S): -0.891 0.126 0.415 0.782 0.964 0.659 RESID 50 (G): 2.260 ----- 2.246 -0.226 ----- 0.483 RESID 51 (N): 1.473 -0.341 -0.519 3.859 2.904 0.067 RESID 52 (R): 0.559 -0.096 1.496 1.508 0.093 0.201 RESID 53 (D): -1.104 -0.236 0.407 -1.186 -2.213 0.536 RESID 54 (T): -1.619 -0.721 ----- 1.668 -1.945 -0.065 RESID 55 (L): 3.225 -0.516 -0.022 0.296 0.248 0.875 RESID 56 (W): 0.605 -0.677 1.985 1.425 -0.053 -0.484 RESID 57 (H): 0.938 -0.369 1.713 0.553 -3.232 -0.580 RESID 58 (L): 2.485 -0.343 0.656 1.988 -1.249 1.317 RESID 59 (F): 2.029 -0.089 0.974 -1.429 -1.700 0.234 RESID 60 (N): -0.431 -0.679 0.586 1.878 0.080 -0.427 RESID 61 (T): -1.757 -0.134 ----- 1.150 1.731 -0.745 RESID 62 (L): -1.422 -0.417 -0.104 0.226 0.784 0.752 RESID 63 (Q): -5.621 -1.226 -2.467 -1.357 -1.980 -1.004 RESID 64 (R): -2.049 -0.106 -0.029 -1.177 -0.204 -0.838 RESID 65 (R): 1.045 0.328 -1.086 -1.828 -0.054 0.412 RESID 66 (P): ----- -0.011 ----- ----- 0.070 ----- RESID 67 (G): -2.772 ----- 1.126 0.993 ----- 0.486 RESID 68 (W): 0.056 -0.112 1.053 1.010 1.000 0.031 RESID 69 (V): 0.040 -0.675 0.185 1.483 -0.462 -0.203 RESID 70 (E): -2.833 -0.088 1.053 -0.144 -1.837 -0.250 RESID 71 (Y): -1.902 0.142 0.324 0.878 -0.070 -0.300 RESID 72 (F): 0.623 0.314 ----- -0.732 0.729 0.618 RESID 73 (I): 0.116 -0.279 0.084 1.520 1.450 -0.092 RESID 74 (A): -0.465 -0.177 2.071 1.082 0.119 -0.253 RESID 75 (A): 0.697 -0.434 -0.062 0.632 1.046 1.371 RESID 76 (L): -2.391 -0.346 0.941 1.066 1.260 0.345 RESID 77 (R): -1.393 -0.547 1.683 1.749 -0.665 -0.225 RESID 78 (G): 1.896 ----- 0.315 0.492 ----- 0.279 RESID 79 (C): -2.160 -0.227 -1.295 2.458 -0.350 -0.098 RESID 80 (E): -3.883 -0.190 0.736 -0.361 -1.813 -0.220 RESID 81 (L): 3.392 0.219 ----- -1.085 -0.881 -0.172 RESID 82 (V): -4.090 -0.480 ----- 0.314 0.421 -0.451 RESID 83 (D): -1.737 -0.063 0.227 -0.525 -2.914 -0.271 RESID 84 (L): 0.438 -0.225 -0.616 0.479 0.756 -0.163 RESID 85 (A): 0.007 -0.205 0.092 0.753 0.834 0.398 RESID 86 (D): -3.077 -0.050 0.349 -1.904 -3.952 0.341 RESID 87 (E): 3.597 -0.067 -0.580 0.277 -1.339 0.043 RESID 88 (V): -1.197 -0.457 -0.334 1.808 -0.379 0.740 RESID 89 (A): -2.482 -0.087 0.398 0.546 0.003 0.518 RESID 90 (S): 0.227 -0.329 1.214 0.531 0.121 0.091 RESID 91 (V): 1.241 -0.174 0.863 0.068 -0.079 0.517 RESID 92 (Y): 2.493 -0.232 ----- 2.151 0.699 0.596 RESID 93 (Q): -3.101 -0.295 ----- -0.315 -0.471 0.579 RESID 94 (S): 3.027 -0.136 ----- 1.267 -1.179 0.283 RESID 95 (Y): -3.366 0.449 0.862 -0.320 3.048 -0.190 RESID 96 (Q): 0.312 0.397 -0.419 -1.335 0.883 -0.490 RESID 97 (P): ----- -0.069 ----- -0.833 0.012 ----- RESID 98 (R): 5.780 -0.263 1.912 1.461 -0.488 0.998 RESID 99 (T): -3.239 -0.200 0.209 -1.523 2.534 -0.294 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 95 Average Difference: 0.350 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 101 Average Difference: 0.171 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 79 Average Difference: -0.466 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 96 Average Difference: -0.541 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 97 Average Difference: 0.127 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 95 Average Difference: -0.036 +/- 0.572 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 0 (S): N 115.693 115.693 116.249 -0.556 RESID 0 (S): HA 4.531 4.531 4.799 -0.268 RESID 0 (S): C 174.557 174.557 173.983 0.574 RESID 0 (S): CA 58.478 58.478 57.942 0.536 RESID 0 (S): CB 64.380 64.380 65.890 -1.510 RESID 0 (S): H 8.631 8.631 8.310 0.321 RESID 1 (M): N 123.111 123.111 120.224 2.887 RESID 1 (M): HA 4.728 4.728 4.382 0.346 RESID 1 (M): C 174.846 174.846 173.986 0.860 RESID 1 (M): CA 55.655 55.655 55.081 0.574 RESID 1 (M): CB 32.035 32.035 32.221 -0.186 RESID 1 (M): H 8.641 8.641 8.508 0.133 RESID 2 (P): HA 4.477 4.477 4.762 -0.285 RESID 2 (P): CB 32.000 32.000 31.846 0.154 RESID 3 (F): N 121.126 121.126 126.313 -5.187 RESID 3 (F): HA 4.366 4.366 4.653 -0.287 RESID 3 (F): CA 60.862 60.862 59.172 1.690 RESID 3 (F): CB 39.368 39.368 40.694 -1.327 RESID 3 (F): H 8.177 8.177 9.782 -1.605 RESID 4 (A): N 121.170 121.170 122.760 -1.590 RESID 4 (A): HA 3.835 3.835 3.888 -0.053 RESID 4 (A): C 181.522 181.522 178.815 2.707 RESID 4 (A): CA 55.454 55.454 55.455 -0.001 RESID 4 (A): CB 19.436 19.436 18.463 0.973 RESID 4 (A): H 8.444 8.444 9.054 -0.610 RESID 5 (E): N 118.932 118.932 118.515 0.417 RESID 5 (E): HA 3.855 3.855 4.067 -0.212 RESID 5 (E): C 177.971 177.971 178.350 -0.379 RESID 5 (E): CA 60.631 60.631 60.558 0.073 RESID 5 (E): CB 28.761 28.761 28.855 -0.094 RESID 5 (E): H 8.454 8.454 8.784 -0.330 RESID 6 (D): N 120.471 120.471 119.396 1.075 RESID 6 (D): C 178.885 178.885 178.188 0.697 RESID 6 (D): CA 57.072 57.072 57.870 -0.798 RESID 6 (D): CB 39.132 39.132 40.752 -1.620 RESID 6 (D): H 8.316 8.316 8.574 -0.258 RESID 7 (K): N 118.335 118.335 118.710 -0.375 RESID 7 (K): HA 3.690 3.690 3.810 -0.120 RESID 7 (K): C 180.080 180.080 178.936 1.144 RESID 7 (K): CA 58.720 58.720 59.091 -0.371 RESID 7 (K): CB 31.794 31.794 31.819 -0.025 RESID 7 (K): H 8.249 8.249 7.811 0.438 RESID 8 (T): N 119.222 119.222 116.940 2.282 RESID 8 (T): HA 3.975 3.975 4.074 -0.099 RESID 8 (T): CA 68.453 68.453 66.863 1.590 RESID 8 (T): CB 67.387 67.387 69.121 -1.734 RESID 8 (T): H 7.897 7.897 7.776 0.121 RESID 9 (Y): N 123.054 123.054 123.179 -0.125 RESID 9 (Y): HA 4.253 4.253 4.302 -0.049 RESID 9 (Y): C 177.441 177.441 177.050 0.391 RESID 9 (Y): CA 61.898 61.898 62.050 -0.152 RESID 9 (Y): CB 37.849 37.849 38.477 -0.628 RESID 9 (Y): H 8.605 8.605 8.606 -0.001 RESID 10 (K): N 118.366 118.366 117.351 1.015 RESID 10 (K): HA 3.594 3.594 3.802 -0.208 RESID 10 (K): C 178.885 178.885 178.402 0.483 RESID 10 (K): CA 60.044 60.044 58.161 1.883 RESID 10 (K): CB 32.045 32.045 31.601 0.444 RESID 10 (K): H 8.066 8.066 8.358 -0.292 RESID 11 (Y): N 120.539 120.539 120.929 -0.390 RESID 11 (Y): HA 3.990 3.990 4.377 -0.387 RESID 11 (Y): C 178.233 178.233 177.635 0.598 RESID 11 (Y): CA 62.528 62.528 61.677 0.851 RESID 11 (Y): CB 38.363 38.363 39.797 -1.434 RESID 11 (Y): H 7.875 7.875 7.718 0.157 RESID 12 (I): N 121.893 121.893 119.607 2.286 RESID 12 (I): HA 3.096 3.096 3.904 -0.808 RESID 12 (I): C 177.015 177.015 177.070 -0.055 RESID 12 (I): CA 65.763 65.763 63.634 2.129 RESID 12 (I): CB 37.552 37.552 37.269 0.283 RESID 12 (I): H 8.154 8.154 8.371 -0.217 RESID 13 (C): N 113.894 113.894 116.060 -2.166 RESID 13 (C): HA 3.887 3.887 3.768 0.119 RESID 13 (C): C 178.288 178.288 176.466 1.822 RESID 13 (C): CA 64.337 64.337 60.458 3.880 RESID 13 (C): CB 27.005 27.005 26.964 0.041 RESID 13 (C): H 7.551 7.551 8.103 -0.552 RESID 14 (R): N 119.228 119.228 119.091 0.137 RESID 14 (R): HA 4.070 4.070 4.036 0.034 RESID 14 (R): C 177.127 177.127 177.134 -0.007 RESID 14 (R): CA 58.494 58.494 59.114 -0.620 RESID 14 (R): CB 30.422 30.422 30.273 0.149 RESID 14 (R): H 7.991 7.991 7.426 0.565 RESID 15 (N): N 117.367 117.367 116.673 0.694 RESID 15 (N): HA 4.969 4.969 4.778 0.191 RESID 15 (N): CA 52.763 52.763 52.377 0.386 RESID 15 (N): CB 38.585 38.585 37.906 0.679 RESID 15 (N): H 7.643 7.643 7.571 0.072 RESID 16 (F): N 122.356 122.356 122.134 0.222 RESID 16 (F): HA 4.216 4.216 3.910 0.306 RESID 16 (F): C 178.084 178.084 176.769 1.315 RESID 16 (F): CA 63.177 63.177 60.885 2.292 RESID 16 (F): CB 40.589 40.589 38.983 1.606 RESID 16 (F): H 6.992 6.992 7.342 -0.350 RESID 17 (S): N 112.937 112.937 114.848 -1.911 RESID 17 (S): HA 4.199 4.199 4.243 -0.044 RESID 17 (S): C 176.726 176.726 176.799 -0.073 RESID 17 (S): CA 62.052 62.052 60.707 1.345 RESID 17 (S): CB 62.552 62.552 63.060 -0.508 RESID 17 (S): H 8.840 8.840 8.326 0.514 RESID 18 (N): N 118.809 118.809 121.942 -3.133 RESID 18 (N): HA 4.358 4.358 4.525 -0.167 RESID 18 (N): C 175.967 175.967 176.765 -0.798 RESID 18 (N): CA 54.910 54.910 55.559 -0.649 RESID 18 (N): CB 37.828 37.828 38.242 -0.414 RESID 18 (N): H 8.130 8.130 8.472 -0.342 RESID 19 (F): N 115.750 115.750 115.909 -0.159 RESID 19 (F): HA 4.285 4.285 4.540 -0.255 RESID 19 (F): C 175.370 175.370 175.603 -0.233 RESID 19 (F): CA 58.862 58.862 58.641 0.221 RESID 19 (F): CB 39.878 39.878 38.413 1.466 RESID 19 (F): H 8.062 8.062 7.391 0.671 RESID 20 (C): N 113.958 113.958 115.919 -1.961 RESID 20 (C): HA 3.943 3.943 4.512 -0.569 RESID 20 (C): C 173.823 173.823 174.641 -0.818 RESID 20 (C): CA 61.788 61.788 58.850 2.938 RESID 20 (C): CB 27.383 27.383 27.348 0.035 RESID 20 (C): H 6.850 6.850 7.294 -0.444 RESID 21 (N): N 116.691 116.691 119.468 -2.777 RESID 21 (N): HA 4.744 4.744 4.787 -0.043 RESID 21 (N): C 175.299 175.299 173.314 1.985 RESID 21 (N): CA 53.290 53.290 53.124 0.166 RESID 21 (N): CB 38.313 38.313 39.715 -1.402 RESID 21 (N): H 8.251 8.251 7.657 0.594 RESID 22 (V): N 122.431 122.431 119.572 2.859 RESID 22 (V): HA 3.550 3.550 4.229 -0.679 RESID 22 (V): C 174.034 174.034 173.498 0.536 RESID 22 (V): CA 63.937 63.937 61.084 2.853 RESID 22 (V): CB 31.523 31.523 36.507 -4.984 RESID 22 (V): H 7.573 7.573 7.898 -0.325 RESID 23 (D): N 127.219 127.219 123.970 3.249 RESID 23 (D): CA 52.186 52.186 53.380 -1.194 RESID 23 (D): CB 38.793 38.793 41.448 -2.655 RESID 23 (D): H 8.687 8.687 8.636 0.051 RESID 24 (V): N 127.835 127.835 123.629 4.206 RESID 24 (V): HA 3.293 3.293 4.132 -0.839 RESID 24 (V): C 176.867 176.867 177.223 -0.356 RESID 24 (V): CA 67.163 67.163 63.342 3.821 RESID 24 (V): CB 32.015 32.015 32.436 -0.421 RESID 24 (V): H 9.409 9.409 8.695 0.714 RESID 25 (V): N 114.324 114.324 116.051 -1.727 RESID 25 (V): HA 3.519 3.519 3.852 -0.333 RESID 25 (V): C 178.006 178.006 177.369 0.637 RESID 25 (V): CA 66.688 66.688 65.290 1.398 RESID 25 (V): CB 31.532 31.532 31.541 -0.009 RESID 25 (V): H 8.038 8.038 7.811 0.227 RESID 26 (E): N 117.009 117.009 118.819 -1.810 RESID 26 (E): HA 4.091 4.091 4.094 -0.003 RESID 26 (E): C 177.303 177.303 178.452 -1.149 RESID 26 (E): CA 57.432 57.432 58.373 -0.941 RESID 26 (E): CB 28.965 28.965 29.520 -0.555 RESID 26 (E): H 7.220 7.220 9.035 -1.815 RESID 27 (I): N 114.080 114.080 118.165 -4.085 RESID 27 (I): HA 4.361 4.361 4.063 0.298 RESID 27 (I): CA 62.732 62.732 63.994 -1.262 RESID 27 (I): CB 39.591 39.591 38.316 1.275 RESID 27 (I): H 7.647 7.647 8.039 -0.392 RESID 28 (L): N 121.867 121.867 120.377 1.490 RESID 28 (L): HA 3.937 3.937 4.183 -0.246 RESID 28 (L): C 175.756 175.756 176.938 -1.182 RESID 28 (L): CA 59.967 59.967 59.939 0.028 RESID 28 (L): CB 39.513 39.513 39.018 0.495 RESID 28 (L): H 7.434 7.434 7.279 0.155 RESID 29 (P): HA 4.210 4.210 4.251 -0.041 RESID 29 (P): CB 31.310 31.310 31.009 0.300 RESID 30 (Y): N 113.832 113.832 115.867 -2.035 RESID 30 (Y): HA 4.502 4.502 4.584 -0.082 RESID 30 (Y): C 174.386 174.386 175.044 -0.658 RESID 30 (Y): CA 57.694 57.694 59.167 -1.473 RESID 30 (Y): CB 39.099 39.099 39.480 -0.381 RESID 30 (Y): H 7.628 7.628 7.630 -0.002 RESID 31 (L): N 118.331 118.331 118.729 -0.398 RESID 31 (L): HA 4.877 4.877 4.731 0.146 RESID 31 (L): C 173.849 173.849 175.231 -1.382 RESID 31 (L): CA 51.692 51.692 51.946 -0.254 RESID 31 (L): CB 42.802 42.802 42.791 0.011 RESID 31 (L): H 7.619 7.619 7.395 0.224 RESID 32 (P): HA 4.355 4.355 4.512 -0.157 RESID 32 (P): CB 31.410 31.410 31.775 -0.365 RESID 33 (C): N 110.978 110.978 115.778 -4.800 RESID 33 (C): HA 4.341 4.341 4.374 -0.033 RESID 33 (C): C 174.139 174.139 175.016 -0.877 RESID 33 (C): CA 56.212 56.212 57.847 -1.635 RESID 33 (C): CB 28.922 28.922 27.347 1.575 RESID 33 (C): H 6.414 6.414 7.385 -0.971 RESID 34 (L): N 123.111 123.111 121.594 1.517 RESID 34 (L): HA 4.606 4.606 4.442 0.164 RESID 34 (L): C 176.646 176.646 176.735 -0.089 RESID 34 (L): CA 53.891 53.891 54.248 -0.357 RESID 34 (L): CB 42.691 42.691 43.538 -0.847 RESID 34 (L): H 7.550 7.550 7.287 0.263 RESID 35 (T): N 113.831 113.831 115.240 -1.409 RESID 35 (T): HA 4.205 4.205 4.380 -0.175 RESID 35 (T): C 175.324 175.324 175.756 -0.432 RESID 35 (T): CA 61.200 61.200 61.472 -0.272 RESID 35 (T): CB 71.318 71.318 70.099 1.219 RESID 35 (T): H 8.586 8.586 8.759 -0.173 RESID 36 (A): N 124.128 124.128 126.818 -2.690 RESID 36 (A): HA 3.924 3.924 4.143 -0.219 RESID 36 (A): C 180.397 180.397 179.827 0.570 RESID 36 (A): CA 55.920 55.920 54.846 1.074 RESID 36 (A): CB 17.803 17.803 18.692 -0.889 RESID 36 (A): H 8.836 8.836 8.713 0.123 RESID 37 (R): N 116.793 116.793 118.313 -1.520 RESID 37 (R): HA 3.986 3.986 4.085 -0.099 RESID 37 (R): C 179.272 179.272 177.548 1.724 RESID 37 (R): CA 59.232 59.232 59.468 -0.236 RESID 37 (R): CB 29.905 29.905 29.459 0.446 RESID 37 (R): H 8.060 8.060 8.642 -0.582 RESID 38 (D): N 120.030 120.030 119.767 0.263 RESID 38 (D): HA 4.248 4.248 4.384 -0.136 RESID 38 (D): C 178.885 178.885 178.830 0.055 RESID 38 (D): CA 57.187 57.187 57.380 -0.193 RESID 38 (D): CB 40.933 40.933 39.814 1.119 RESID 38 (D): H 7.782 7.782 8.281 -0.499 RESID 39 (Q): N 118.223 118.223 117.953 0.270 RESID 39 (Q): HA 3.665 3.665 3.936 -0.271 RESID 39 (Q): C 178.041 178.041 178.088 -0.047 RESID 39 (Q): CA 60.601 60.601 58.809 1.792 RESID 39 (Q): CB 27.797 27.797 28.522 -0.725 RESID 39 (Q): H 8.476 8.476 7.796 0.680 RESID 40 (D): N 117.908 117.908 120.378 -2.470 RESID 40 (D): HA 4.253 4.253 4.335 -0.082 RESID 40 (D): C 178.639 178.639 178.586 0.053 RESID 40 (D): CA 56.400 56.400 57.239 -0.839 RESID 40 (D): CB 38.028 38.028 40.861 -2.833 RESID 40 (D): H 8.386 8.386 7.823 0.563 RESID 41 (R): N 120.990 120.990 118.537 2.453 RESID 41 (R): HA 4.042 4.042 4.010 0.032 RESID 41 (R): C 179.795 179.795 178.730 1.065 RESID 41 (R): CA 59.445 59.445 57.952 1.493 RESID 41 (R): CB 30.258 30.258 29.640 0.618 RESID 41 (R): H 8.130 8.130 8.094 0.036 RESID 42 (L): N 121.219 121.219 119.503 1.716 RESID 42 (L): HA 3.935 3.935 4.139 -0.204 RESID 42 (L): C 178.850 178.850 178.792 0.058 RESID 42 (L): CA 58.267 58.267 57.627 0.640 RESID 42 (L): CB 42.033 42.033 41.480 0.553 RESID 42 (L): H 8.179 8.179 7.596 0.583 RESID 43 (R): N 119.310 119.310 117.310 2.000 RESID 43 (R): HA 3.724 3.724 4.245 -0.521 RESID 43 (R): C 179.099 179.099 177.322 1.777 RESID 43 (R): CA 60.814 60.814 58.129 2.685 RESID 43 (R): CB 30.179 30.179 30.034 0.145 RESID 43 (R): H 8.296 8.296 8.004 0.292 RESID 44 (A): N 121.305 121.305 121.615 -0.310 RESID 44 (A): HA 4.103 4.103 4.445 -0.342 RESID 44 (A): C 180.924 180.924 178.448 2.476 RESID 44 (A): CA 55.225 55.225 54.366 0.859 RESID 44 (A): CB 18.096 18.096 19.452 -1.356 RESID 44 (A): H 7.774 7.774 7.470 0.304 RESID 45 (T): N 115.017 115.017 116.661 -1.644 RESID 45 (T): HA 3.879 3.879 4.130 -0.251 RESID 45 (T): CA 66.327 66.327 66.879 -0.552 RESID 45 (T): CB 68.809 68.809 68.436 0.373 RESID 45 (T): H 8.167 8.167 8.290 -0.123 RESID 46 (C): N 123.609 123.609 118.216 5.393 RESID 46 (C): HA 4.019 4.019 4.683 -0.664 RESID 46 (C): C 178.077 178.077 176.523 1.554 RESID 46 (C): CA 62.945 62.945 61.798 1.147 RESID 46 (C): CB 26.139 26.139 27.340 -1.201 RESID 46 (C): H 8.084 8.084 8.047 0.037 RESID 47 (T): N 115.520 115.520 117.389 -1.869 RESID 47 (T): HA 3.915 3.915 4.161 -0.246 RESID 47 (T): CA 66.063 66.063 65.952 0.111 RESID 47 (T): CB 69.245 69.245 68.834 0.411 RESID 47 (T): H 7.735 7.735 7.581 0.154 RESID 48 (L): N 120.099 120.099 121.219 -1.120 RESID 48 (L): HA 4.226 4.226 4.237 -0.011 RESID 48 (L): CA 57.563 57.563 57.557 0.006 RESID 48 (L): CB 43.625 43.625 42.396 1.229 RESID 48 (L): H 7.464 7.464 7.625 -0.161 RESID 49 (S): N 111.979 111.979 110.936 1.043 RESID 49 (S): HA 4.661 4.661 4.461 0.200 RESID 49 (S): C 175.581 175.581 175.492 0.089 RESID 49 (S): CA 59.590 59.590 59.614 -0.024 RESID 49 (S): CB 65.335 65.335 65.037 0.298 RESID 49 (S): H 8.781 8.781 8.396 0.385 RESID 50 (G): N 110.194 110.194 109.756 0.438 RESID 50 (G): C 175.123 175.123 174.360 0.763 RESID 50 (G): CA 44.902 44.902 45.783 -0.881 RESID 50 (G): H 7.955 7.955 8.313 -0.358 RESID 51 (N): N 121.050 121.050 122.265 -1.215 RESID 51 (N): HA 4.250 4.250 4.750 -0.500 RESID 51 (N): C 176.403 176.403 176.767 -0.364 RESID 51 (N): CA 59.303 59.303 54.140 5.163 RESID 51 (N): CB 41.599 41.599 39.300 2.299 RESID 51 (N): H 8.898 8.898 8.314 0.584 RESID 52 (R): N 119.825 119.825 121.482 -1.657 RESID 52 (R): HA 4.038 4.038 4.214 -0.176 RESID 52 (R): C 178.850 178.850 178.184 0.666 RESID 52 (R): CA 61.064 61.064 60.209 0.855 RESID 52 (R): CB 30.023 30.023 30.327 -0.304 RESID 52 (R): H 8.696 8.696 8.719 -0.023 RESID 53 (D): N 116.032 116.032 117.763 -1.731 RESID 53 (D): HA 4.546 4.546 4.797 -0.251 RESID 53 (D): C 178.996 178.996 178.731 0.265 RESID 53 (D): CA 56.079 56.079 57.764 -1.685 RESID 53 (D): CB 38.371 38.371 40.544 -2.173 RESID 53 (D): H 9.036 9.036 8.154 0.882 RESID 54 (T): N 115.848 115.848 118.031 -2.183 RESID 54 (T): HA 3.746 3.746 4.328 -0.582 RESID 54 (T): CA 67.885 67.885 66.417 1.468 RESID 54 (T): CB 66.953 66.953 68.773 -1.821 RESID 54 (T): H 7.782 7.782 7.472 0.310 RESID 55 (L): N 125.987 125.987 122.944 3.043 RESID 55 (L): HA 3.554 3.554 4.169 -0.615 RESID 55 (L): C 177.901 177.901 178.850 -0.949 RESID 55 (L): CA 58.453 58.453 59.241 -0.788 RESID 55 (L): CB 41.863 41.863 41.306 0.557 RESID 55 (L): H 8.740 8.740 8.543 0.197 RESID 56 (W): N 116.672 116.672 117.764 -1.092 RESID 56 (W): HA 4.080 4.080 4.533 -0.453 RESID 56 (W): C 179.588 179.588 177.781 1.807 RESID 56 (W): CA 61.481 61.481 62.560 -1.079 RESID 56 (W): CB 29.192 29.192 28.990 0.202 RESID 56 (W): H 7.642 7.642 8.056 -0.414 RESID 57 (H): N 115.754 115.754 114.455 1.299 RESID 57 (H): HA 4.276 4.276 4.566 -0.290 RESID 57 (H): C 177.514 177.514 177.198 0.316 RESID 57 (H): CA 58.952 58.952 59.003 -0.051 RESID 57 (H): CB 28.002 28.002 30.494 -2.492 RESID 57 (H): H 7.407 7.407 7.572 -0.165 RESID 58 (L): N 123.934 123.934 122.958 0.976 RESID 58 (L): HA 3.787 3.787 3.979 -0.192 RESID 58 (L): C 178.115 178.115 176.998 1.117 RESID 58 (L): CA 58.909 58.909 57.990 0.919 RESID 58 (L): CB 40.815 40.815 41.998 -1.183 RESID 58 (L): H 8.996 8.996 8.504 0.492 RESID 59 (F): N 117.721 117.721 115.644 2.077 RESID 59 (F): HA 3.935 3.935 4.297 -0.362 RESID 59 (F): C 176.987 176.987 175.302 1.685 RESID 59 (F): CA 60.113 60.113 59.527 0.586 RESID 59 (F): CB 36.960 36.960 36.800 0.160 RESID 59 (F): H 8.201 8.201 8.856 -0.655 RESID 60 (N): N 115.695 115.695 118.525 -2.830 RESID 60 (N): HA 3.919 3.919 4.717 -0.798 RESID 60 (N): C 176.670 176.670 176.045 0.625 RESID 60 (N): CA 56.756 56.756 54.998 1.758 RESID 60 (N): CB 39.318 39.318 40.546 -1.228 RESID 60 (N): H 7.666 7.666 8.109 -0.443 RESID 61 (T): N 115.110 115.110 117.114 -2.004 RESID 61 (T): HA 3.733 3.733 4.186 -0.453 RESID 61 (T): CA 66.319 66.319 66.168 0.151 RESID 61 (T): CB 69.174 69.174 69.649 -0.475 RESID 61 (T): H 7.782 7.782 8.289 -0.507 RESID 62 (L): N 121.559 121.559 123.141 -1.582 RESID 62 (L): HA 3.489 3.489 4.059 -0.570 RESID 62 (L): C 176.600 176.600 177.086 -0.486 RESID 62 (L): CA 57.965 57.965 57.645 0.320 RESID 62 (L): CB 42.335 42.335 41.641 0.695 RESID 62 (L): H 8.362 8.362 8.259 0.103 RESID 63 (Q): N 109.150 109.150 114.321 -5.171 RESID 63 (Q): HA 2.077 2.077 3.086 -1.009 RESID 63 (Q): C 175.194 175.194 176.938 -1.744 RESID 63 (Q): CA 56.266 56.266 56.824 -0.558 RESID 63 (Q): CB 25.694 25.694 26.602 -0.908 RESID 63 (Q): H 6.458 6.458 7.938 -1.480 RESID 64 (R): N 116.029 116.029 118.900 -2.871 RESID 64 (R): HA 4.098 4.098 4.161 -0.063 RESID 64 (R): C 176.459 176.459 176.599 -0.140 RESID 64 (R): CA 56.143 56.143 56.633 -0.490 RESID 64 (R): CB 30.584 30.584 30.600 -0.016 RESID 64 (R): H 6.596 6.596 7.181 -0.585 RESID 65 (R): N 120.422 120.422 120.652 -0.230 RESID 65 (R): HA 4.834 4.834 4.733 0.101 RESID 65 (R): C 173.436 173.436 175.027 -1.591 RESID 65 (R): CA 51.545 51.545 52.889 -1.344 RESID 65 (R): CB 28.996 28.996 29.592 -0.596 RESID 65 (R): H 7.932 7.932 7.633 0.299 RESID 66 (P): HA 4.574 4.574 4.510 0.064 RESID 66 (P): CB 32.059 32.059 32.082 -0.023 RESID 67 (G): N 111.953 111.953 105.952 6.001 RESID 67 (G): C 177.057 177.057 174.904 2.153 RESID 67 (G): CA 46.307 46.307 44.786 1.521 RESID 67 (G): H 9.198 9.198 8.094 1.104 RESID 68 (W): N 117.467 117.467 121.639 -4.172 RESID 68 (W): HA 4.342 4.342 5.040 -0.698 RESID 68 (W): C 177.690 177.690 175.806 1.884 RESID 68 (W): CA 60.116 60.116 58.428 1.688 RESID 68 (W): CB 29.190 29.190 28.807 0.383 RESID 68 (W): H 7.647 7.647 7.597 0.050 RESID 69 (V): N 121.482 121.482 122.141 -0.659 RESID 69 (V): HA 2.637 2.637 3.100 -0.463 RESID 69 (V): C 177.993 177.993 177.554 0.439 RESID 69 (V): CA 67.466 67.466 67.260 0.206 RESID 69 (V): CB 30.026 30.026 30.209 -0.183 RESID 69 (V): H 6.666 6.666 7.531 -0.865 RESID 70 (E): N 116.350 116.350 119.365 -3.015 RESID 70 (E): HA 3.825 3.825 3.841 -0.016 RESID 70 (E): C 180.362 180.362 178.799 1.563 RESID 70 (E): CA 59.221 59.221 59.458 -0.237 RESID 70 (E): CB 27.305 27.305 28.151 -0.846 RESID 70 (E): H 7.410 7.410 8.637 -1.227 RESID 71 (Y): N 116.750 116.750 119.669 -2.919 RESID 71 (Y): HA 4.450 4.450 4.322 0.128 RESID 71 (Y): C 178.411 178.411 178.410 0.001 RESID 71 (Y): CA 61.602 61.602 61.035 0.567 RESID 71 (Y): CB 38.355 38.355 38.395 -0.040 RESID 71 (Y): H 7.159 7.159 7.791 -0.632 RESID 72 (F): N 121.610 121.610 121.027 0.583 RESID 72 (F): HA 4.502 4.502 4.216 0.286 RESID 72 (F): CA 60.820 60.820 61.544 -0.724 RESID 72 (F): CB 40.049 40.049 39.081 0.968 RESID 72 (F): H 9.007 9.007 8.645 0.362 RESID 73 (I): N 119.200 119.200 118.907 0.293 RESID 73 (I): HA 3.180 3.180 3.446 -0.266 RESID 73 (I): C 177.620 177.620 177.566 0.054 RESID 73 (I): CA 67.197 67.197 65.585 1.612 RESID 73 (I): CB 39.023 39.023 37.454 1.569 RESID 73 (I): H 8.644 8.644 8.716 -0.072 RESID 74 (A): N 119.624 119.624 121.070 -1.446 RESID 74 (A): HA 3.954 3.954 3.915 0.039 RESID 74 (A): C 181.030 181.030 179.168 1.862 RESID 74 (A): CA 55.411 55.411 54.687 0.724 RESID 74 (A): CB 18.136 18.136 17.782 0.354 RESID 74 (A): H 7.476 7.476 7.572 -0.096 RESID 75 (A): N 123.625 123.625 122.414 1.211 RESID 75 (A): HA 3.838 3.838 3.581 0.257 RESID 75 (A): C 179.272 179.272 179.543 -0.271 RESID 75 (A): CA 55.102 55.102 54.677 0.425 RESID 75 (A): CB 19.593 19.593 18.411 1.182 RESID 75 (A): H 8.524 8.524 7.590 0.934 RESID 76 (L): N 118.114 118.114 120.645 -2.531 RESID 76 (L): HA 3.672 3.672 4.010 -0.338 RESID 76 (L): C 180.001 180.001 179.075 0.926 RESID 76 (L): CA 58.256 58.256 57.435 0.821 RESID 76 (L): CB 41.619 41.619 40.275 1.344 RESID 76 (L): H 8.153 8.153 7.734 0.419 RESID 77 (R): N 117.830 117.830 119.129 -1.299 RESID 77 (R): HA 3.447 3.447 3.996 -0.549 RESID 77 (R): C 180.889 180.889 179.313 1.576 RESID 77 (R): CA 61.066 61.066 59.371 1.695 RESID 77 (R): CB 29.197 29.197 29.943 -0.746 RESID 77 (R): H 7.945 7.945 8.184 -0.239 RESID 78 (G): N 110.202 110.202 105.680 4.522 RESID 78 (G): C 174.807 174.807 174.949 -0.142 RESID 78 (G): CA 46.560 46.560 46.200 0.360 RESID 78 (G): H 8.269 8.269 8.080 0.189 RESID 79 (C): N 115.567 115.567 117.006 -1.439 RESID 79 (C): HA 4.389 4.389 4.759 -0.370 RESID 79 (C): C 173.025 173.025 174.577 -1.552 RESID 79 (C): CA 59.957 59.957 57.032 2.925 RESID 79 (C): CB 27.805 27.805 27.483 0.322 RESID 79 (C): H 7.132 7.132 7.518 -0.386 RESID 80 (E): N 111.759 111.759 116.662 -4.903 RESID 80 (E): HA 3.733 3.733 3.880 -0.147 RESID 80 (E): C 175.827 175.827 175.456 0.371 RESID 80 (E): CA 57.467 57.467 57.727 -0.260 RESID 80 (E): CB 24.717 24.717 27.286 -2.569 RESID 80 (E): H 7.772 7.772 7.988 -0.216 RESID 81 (L): N 124.692 124.692 120.914 3.778 RESID 81 (L): HA 4.691 4.691 4.462 0.229 RESID 81 (L): CA 52.955 52.955 54.001 -1.046 RESID 81 (L): CB 39.391 39.391 40.115 -0.724 RESID 81 (L): H 8.167 8.167 8.331 -0.164 RESID 82 (V): N 118.320 118.320 121.683 -3.363 RESID 82 (V): HA 3.177 3.177 3.558 -0.381 RESID 82 (V): CA 66.710 66.710 66.791 -0.081 RESID 82 (V): CB 31.948 31.948 31.928 0.020 RESID 82 (V): H 7.141 7.141 7.524 -0.383 RESID 83 (D): N 118.733 118.733 120.308 -1.575 RESID 83 (D): HA 4.332 4.332 4.299 0.033 RESID 83 (D): C 178.674 178.674 178.429 0.245 RESID 83 (D): CA 56.443 56.443 58.244 -1.801 RESID 83 (D): CB 36.829 36.829 40.075 -3.246 RESID 83 (D): H 8.385 8.385 8.595 -0.210 RESID 84 (L): N 121.026 121.026 119.807 1.219 RESID 84 (L): HA 3.979 3.979 3.754 0.225 RESID 84 (L): C 178.796 178.796 178.836 -0.040 RESID 84 (L): CA 57.522 57.522 57.603 -0.081 RESID 84 (L): CB 42.495 42.495 41.451 1.044 RESID 84 (L): H 7.770 7.770 7.484 0.286 RESID 85 (A): N 121.525 121.525 122.298 -0.773 RESID 85 (A): HA 3.661 3.661 3.888 -0.227 RESID 85 (A): C 179.322 179.322 179.208 0.114 RESID 85 (A): CA 55.841 55.841 55.245 0.596 RESID 85 (A): CB 18.927 18.927 18.041 0.886 RESID 85 (A): H 8.126 8.126 7.830 0.296 RESID 86 (D): N 115.349 115.349 118.342 -2.993 RESID 86 (D): HA 4.273 4.273 4.281 -0.008 RESID 86 (D): C 178.463 178.463 178.390 0.073 RESID 86 (D): CA 55.711 55.711 57.773 -2.062 RESID 86 (D): CB 37.162 37.162 40.808 -3.646 RESID 86 (D): H 8.410 8.410 8.508 -0.098 RESID 87 (E): N 122.529 122.529 119.819 2.710 RESID 87 (E): HA 4.036 4.036 4.097 -0.061 RESID 87 (E): C 178.508 178.508 179.487 -0.979 RESID 87 (E): CA 59.354 59.354 59.454 -0.100 RESID 87 (E): CB 28.273 28.273 29.565 -1.292 RESID 87 (E): H 8.012 8.012 8.136 -0.124 RESID 88 (V): N 119.148 119.148 119.820 -0.672 RESID 88 (V): HA 3.330 3.330 3.803 -0.472 RESID 88 (V): C 177.240 177.240 178.144 -0.904 RESID 88 (V): CA 67.249 67.249 66.742 0.507 RESID 88 (V): CB 31.529 31.529 31.676 -0.147 RESID 88 (V): H 8.291 8.291 7.989 0.302 RESID 89 (A): N 120.709 120.709 122.114 -1.405 RESID 89 (A): HA 3.915 3.915 3.980 -0.065 RESID 89 (A): C 180.186 180.186 179.621 0.565 RESID 89 (A): CA 56.059 56.059 55.500 0.559 RESID 89 (A): CB 18.235 18.235 18.035 0.200 RESID 89 (A): H 8.548 8.548 8.434 0.114 RESID 90 (S): N 113.035 113.035 114.226 -1.191 RESID 90 (S): HA 4.047 4.047 4.311 -0.264 RESID 90 (S): C 177.564 177.564 176.591 0.973 RESID 90 (S): CA 61.771 61.771 60.974 0.797 RESID 90 (S): CB 62.907 62.907 63.235 -0.328 RESID 90 (S): H 7.969 7.969 8.279 -0.310 RESID 91 (V): N 123.417 123.417 121.020 2.397 RESID 91 (V): HA 3.347 3.347 3.516 -0.169 RESID 91 (V): C 178.428 178.428 178.276 0.152 RESID 91 (V): CA 66.129 66.129 66.421 -0.292 RESID 91 (V): CB 31.771 31.771 31.838 -0.067 RESID 91 (V): H 7.713 7.713 7.622 0.091 RESID 92 (Y): N 121.458 121.458 121.234 0.224 RESID 92 (Y): HA 4.191 4.191 4.433 -0.242 RESID 92 (Y): CA 60.994 60.994 60.323 0.671 RESID 92 (Y): CB 38.985 38.985 38.593 0.392 RESID 92 (Y): H 8.395 8.395 8.667 -0.272 RESID 93 (Q): N 115.549 115.549 118.359 -2.810 RESID 93 (Q): HA 3.711 3.711 4.029 -0.318 RESID 93 (Q): CA 58.094 58.094 57.888 0.207 RESID 93 (Q): CB 28.298 28.298 28.391 -0.093 RESID 93 (Q): H 8.167 8.167 8.117 0.050 RESID 94 (S): N 115.923 115.923 112.918 3.005 RESID 94 (S): HA 4.096 4.096 4.271 -0.175 RESID 94 (S): CA 60.971 60.971 58.993 1.978 RESID 94 (S): CB 62.635 62.635 64.056 -1.421 RESID 94 (S): H 7.642 7.642 7.515 0.127 RESID 95 (Y): N 119.565 119.565 121.012 -1.447 RESID 95 (Y): HA 4.759 4.759 4.485 0.274 RESID 95 (Y): C 175.334 175.334 174.162 1.172 RESID 95 (Y): CA 57.698 57.698 56.314 1.384 RESID 95 (Y): CB 39.319 39.319 38.317 1.002 RESID 95 (Y): H 7.069 7.069 7.396 -0.327 RESID 96 (Q): N 119.872 119.872 119.810 0.062 RESID 96 (Q): HA 4.365 4.365 4.019 0.346 RESID 96 (Q): C 173.612 173.612 174.367 -0.755 RESID 96 (Q): CA 54.336 54.336 55.878 -1.542 RESID 96 (Q): CB 28.494 28.494 26.828 1.666 RESID 96 (Q): H 7.409 7.409 8.798 -1.389 RESID 97 (P): HA 4.318 4.318 4.268 0.050 RESID 97 (P): CA 63.014 63.014 64.215 -1.200 RESID 97 (P): CB 32.098 32.098 31.938 0.160 RESID 98 (R): N 121.759 121.759 118.004 3.755 RESID 98 (R): HA 4.342 4.342 4.682 -0.340 RESID 98 (R): C 176.848 176.848 175.460 1.388 RESID 98 (R): CA 56.221 56.221 55.258 0.963 RESID 98 (R): CB 31.087 31.087 30.707 0.380 RESID 98 (R): H 8.423 8.423 7.751 0.672 RESID 99 (T): N 115.292 115.292 116.858 -1.566 RESID 99 (T): HA 4.323 4.323 4.456 -0.133 RESID 99 (T): C 174.350 174.350 174.242 0.108 RESID 99 (T): CA 61.906 61.906 63.486 -1.580 RESID 99 (T): CB 70.180 70.180 69.411 0.769 RESID 99 (T): H 8.179 8.179 8.713 -0.534 N HA C CA CB H RESID 1 (M): 2.887 0.346 0.860 0.574 -0.186 0.133 RESID 2 (P): ----- -0.285 ----- ----- 0.154 ----- RESID 3 (F): -5.187 -0.287 ----- 1.690 -1.327 -1.605 RESID 4 (A): -1.590 -0.053 2.707 -0.001 0.973 -0.610 RESID 5 (E): 0.417 -0.212 -0.379 0.073 -0.094 -0.330 RESID 6 (D): 1.075 ----- 0.697 -0.798 -1.620 -0.258 RESID 7 (K): -0.375 -0.120 1.144 -0.371 -0.025 0.438 RESID 8 (T): 2.282 -0.099 ----- 1.590 -1.734 0.121 RESID 9 (Y): -0.125 -0.049 0.391 -0.152 -0.628 -0.001 RESID 10 (K): 1.015 -0.208 0.483 1.883 0.444 -0.292 RESID 11 (Y): -0.390 -0.387 0.598 0.851 -1.434 0.157 RESID 12 (I): 2.286 -0.808 -0.055 2.129 0.283 -0.217 RESID 13 (C): -2.166 0.119 1.822 3.880 0.041 -0.552 RESID 14 (R): 0.137 0.034 -0.007 -0.620 0.149 0.565 RESID 15 (N): 0.694 0.191 ----- 0.386 0.679 0.072 RESID 16 (F): 0.222 0.306 1.315 2.292 1.606 -0.350 RESID 17 (S): -1.911 -0.044 -0.073 1.345 -0.508 0.514 RESID 18 (N): -3.133 -0.167 -0.798 -0.649 -0.414 -0.342 RESID 19 (F): -0.159 -0.255 -0.233 0.221 1.466 0.671 RESID 20 (C): -1.961 -0.569 -0.818 2.938 0.035 -0.444 RESID 21 (N): -2.777 -0.043 1.985 0.166 -1.402 0.594 RESID 22 (V): 2.859 -0.679 0.536 2.853 -4.984 -0.325 RESID 23 (D): 3.249 ----- ----- -1.194 -2.655 0.051 RESID 24 (V): 4.206 -0.839 -0.356 3.821 -0.421 0.714 RESID 25 (V): -1.727 -0.333 0.637 1.398 -0.009 0.227 RESID 26 (E): -1.810 -0.003 -1.149 -0.941 -0.555 -1.815 RESID 27 (I): -4.085 0.298 ----- -1.262 1.275 -0.392 RESID 28 (L): 1.490 -0.246 -1.182 0.028 0.495 0.155 RESID 29 (P): ----- -0.041 ----- ----- 0.300 ----- RESID 30 (Y): -2.035 -0.082 -0.658 -1.473 -0.381 -0.002 RESID 31 (L): -0.398 0.146 -1.382 -0.254 0.011 0.224 RESID 32 (P): ----- -0.157 ----- ----- -0.365 ----- RESID 33 (C): -4.800 -0.033 -0.877 -1.635 1.575 -0.971 RESID 34 (L): 1.517 0.164 -0.089 -0.357 -0.847 0.263 RESID 35 (T): -1.409 -0.175 -0.432 -0.272 1.219 -0.173 RESID 36 (A): -2.690 -0.219 0.570 1.074 -0.889 0.123 RESID 37 (R): -1.520 -0.099 1.724 -0.236 0.446 -0.582 RESID 38 (D): 0.263 -0.136 0.055 -0.193 1.119 -0.499 RESID 39 (Q): 0.270 -0.271 -0.047 1.792 -0.725 0.680 RESID 40 (D): -2.470 -0.082 0.053 -0.839 -2.833 0.563 RESID 41 (R): 2.453 0.032 1.065 1.493 0.618 0.036 RESID 42 (L): 1.716 -0.204 0.058 0.640 0.553 0.583 RESID 43 (R): 2.000 -0.521 1.777 2.685 0.145 0.292 RESID 44 (A): -0.310 -0.342 2.476 0.859 -1.356 0.304 RESID 45 (T): -1.644 -0.251 ----- -0.552 0.373 -0.123 RESID 46 (C): 5.393 -0.664 1.554 1.147 -1.201 0.037 RESID 47 (T): -1.869 -0.246 ----- 0.111 0.411 0.154 RESID 48 (L): -1.120 -0.011 ----- 0.006 1.229 -0.161 RESID 49 (S): 1.043 0.200 0.089 -0.024 0.298 0.385 RESID 50 (G): 0.438 ----- 0.763 -0.881 ----- -0.358 RESID 51 (N): -1.215 -0.500 -0.364 5.163 2.299 0.584 RESID 52 (R): -1.657 -0.176 0.666 0.855 -0.304 -0.023 RESID 53 (D): -1.731 -0.251 0.265 -1.685 -2.173 0.882 RESID 54 (T): -2.183 -0.582 ----- 1.468 -1.821 0.310 RESID 55 (L): 3.043 -0.615 -0.949 -0.788 0.557 0.197 RESID 56 (W): -1.092 -0.453 1.807 -1.079 0.202 -0.414 RESID 57 (H): 1.299 -0.290 0.316 -0.051 -2.492 -0.165 RESID 58 (L): 0.976 -0.192 1.117 0.919 -1.183 0.492 RESID 59 (F): 2.077 -0.362 1.685 0.586 0.160 -0.655 RESID 60 (N): -2.830 -0.798 0.625 1.758 -1.228 -0.443 RESID 61 (T): -2.004 -0.453 ----- 0.151 -0.475 -0.507 RESID 62 (L): -1.582 -0.570 -0.486 0.320 0.695 0.103 RESID 63 (Q): -5.171 -1.009 -1.744 -0.558 -0.908 -1.480 RESID 64 (R): -2.871 -0.063 -0.140 -0.490 -0.016 -0.585 RESID 65 (R): -0.230 0.101 -1.591 -1.344 -0.596 0.299 RESID 66 (P): ----- 0.064 ----- ----- -0.023 ----- RESID 67 (G): 6.001 ----- 2.153 1.521 ----- 1.104 RESID 68 (W): -4.172 -0.698 1.884 1.688 0.383 0.050 RESID 69 (V): -0.659 -0.463 0.439 0.206 -0.183 -0.865 RESID 70 (E): -3.015 -0.016 1.563 -0.237 -0.846 -1.227 RESID 71 (Y): -2.919 0.128 0.001 0.567 -0.040 -0.632 RESID 72 (F): 0.583 0.286 ----- -0.724 0.968 0.362 RESID 73 (I): 0.293 -0.266 0.054 1.612 1.569 -0.072 RESID 74 (A): -1.446 0.039 1.862 0.724 0.354 -0.096 RESID 75 (A): 1.211 0.257 -0.271 0.425 1.182 0.934 RESID 76 (L): -2.531 -0.338 0.926 0.821 1.344 0.419 RESID 77 (R): -1.299 -0.549 1.576 1.695 -0.746 -0.239 RESID 78 (G): 4.522 ----- -0.142 0.360 ----- 0.189 RESID 79 (C): -1.439 -0.370 -1.552 2.925 0.322 -0.386 RESID 80 (E): -4.903 -0.147 0.371 -0.260 -2.569 -0.216 RESID 81 (L): 3.778 0.229 ----- -1.046 -0.724 -0.164 RESID 82 (V): -3.363 -0.381 ----- -0.081 0.020 -0.383 RESID 83 (D): -1.575 0.033 0.245 -1.801 -3.246 -0.210 RESID 84 (L): 1.219 0.225 -0.040 -0.081 1.044 0.286 RESID 85 (A): -0.773 -0.227 0.114 0.596 0.886 0.296 RESID 86 (D): -2.993 -0.008 0.073 -2.062 -3.646 -0.098 RESID 87 (E): 2.710 -0.061 -0.979 -0.100 -1.292 -0.124 RESID 88 (V): -0.672 -0.472 -0.904 0.507 -0.147 0.302 RESID 89 (A): -1.405 -0.065 0.565 0.559 0.200 0.114 RESID 90 (S): -1.191 -0.264 0.973 0.797 -0.328 -0.310 RESID 91 (V): 2.397 -0.169 0.152 -0.292 -0.067 0.091 RESID 92 (Y): 0.224 -0.242 ----- 0.671 0.392 -0.272 RESID 93 (Q): -2.810 -0.318 ----- 0.207 -0.093 0.050 RESID 94 (S): 3.005 -0.175 ----- 1.978 -1.421 0.127 RESID 95 (Y): -1.447 0.274 1.172 1.384 1.002 -0.327 RESID 96 (Q): 0.062 0.346 -0.755 -1.542 1.666 -1.389 RESID 97 (P): ----- 0.050 ----- -1.200 0.160 ----- RESID 98 (R): 3.755 -0.340 1.388 0.963 0.380 0.672 RESID 99 (T): -1.566 -0.133 0.108 -1.580 0.769 -0.534 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 95 Average Difference: 0.378 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 101 Average Difference: 0.184 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 79 Average Difference: -0.349 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.391 ppm Count: 96 Average Difference: -0.419 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 97 Average Difference: 0.229 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 95 Average Difference: 0.063 +/- 0.535 ppm