For BMRB entry 17588: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.339 0.141 RESID 6 (S): C 174.995 174.995 174.544 0.451 RESID 6 (S): CA 58.675 58.675 58.987 -0.312 RESID 6 (S): CB 63.822 63.822 64.019 -0.197 RESID 7 (G): N 110.458 110.458 111.453 -0.995 RESID 7 (G): C 173.853 173.853 172.939 0.914 RESID 7 (G): CA 45.347 45.347 44.697 0.650 RESID 7 (G): H 8.394 8.394 8.775 -0.381 RESID 8 (N): N 119.020 119.020 116.822 2.198 RESID 8 (N): HA 4.757 4.757 4.907 -0.150 RESID 8 (N): C 175.389 175.389 173.313 2.076 RESID 8 (N): CA 53.231 53.231 52.743 0.488 RESID 8 (N): CB 38.959 38.959 40.322 -1.363 RESID 8 (N): H 8.308 8.308 8.346 -0.038 RESID 9 (V): N 120.281 120.281 120.556 -0.275 RESID 9 (V): HA 4.115 4.115 4.376 -0.261 RESID 9 (V): C 175.980 175.980 173.653 2.327 RESID 9 (V): CA 62.468 62.468 61.833 0.635 RESID 9 (V): CB 32.712 32.712 34.585 -1.873 RESID 9 (V): H 8.173 8.173 8.849 -0.676 RESID 10 (D): N 123.840 123.840 124.178 -0.338 RESID 10 (D): HA 4.624 4.624 5.016 -0.392 RESID 10 (D): C 176.599 176.599 174.597 2.002 RESID 10 (D): CA 54.390 54.390 53.551 0.839 RESID 10 (D): CB 41.343 41.343 43.337 -1.994 RESID 10 (D): H 8.418 8.418 8.498 -0.080 RESID 11 (S): N 117.003 117.003 116.316 0.687 RESID 11 (S): HA 4.395 4.395 4.403 -0.008 RESID 11 (S): C 174.834 174.834 174.265 0.569 RESID 11 (S): CA 58.886 58.886 58.382 0.504 RESID 11 (S): CB 63.740 63.740 63.502 0.238 RESID 11 (S): H 8.312 8.312 8.375 -0.063 RESID 12 (N): N 120.512 120.512 119.735 0.777 RESID 12 (N): HA 4.685 4.685 4.563 0.122 RESID 12 (N): C 175.646 175.646 175.082 0.564 RESID 12 (N): CA 53.793 53.793 53.971 -0.178 RESID 12 (N): CB 38.630 38.630 38.497 0.133 RESID 12 (N): H 8.511 8.511 8.239 0.272 RESID 13 (Q): N 120.057 120.057 122.821 -2.764 RESID 13 (Q): HA 4.238 4.238 4.286 -0.048 RESID 13 (Q): C 175.988 175.988 175.667 0.321 RESID 13 (Q): CA 56.447 56.447 55.828 0.619 RESID 13 (Q): CB 29.137 29.137 29.600 -0.463 RESID 13 (Q): H 8.258 8.258 8.517 -0.259 RESID 14 (N): N 119.323 119.323 115.433 3.890 RESID 14 (N): HA 4.685 4.685 4.908 -0.223 RESID 14 (N): C 175.552 175.552 173.523 2.029 RESID 14 (N): CA 53.565 53.565 53.030 0.535 RESID 14 (N): CB 38.763 38.763 40.057 -1.294 RESID 14 (N): H 8.377 8.377 8.390 -0.013 RESID 15 (K): N 121.938 121.938 118.660 3.278 RESID 15 (K): HA 4.214 4.214 4.635 -0.421 RESID 15 (K): C 176.933 176.933 174.608 2.325 RESID 15 (K): CA 57.235 57.235 55.575 1.660 RESID 15 (K): CB 32.753 32.753 33.964 -1.211 RESID 15 (K): H 8.224 8.224 8.296 -0.072 RESID 16 (A): N 123.956 123.956 123.659 0.297 RESID 16 (A): HA 4.274 4.274 4.625 -0.351 RESID 16 (A): C 178.593 178.593 177.596 0.997 RESID 16 (A): CA 53.442 53.442 51.778 1.664 RESID 16 (A): CB 18.863 18.863 21.450 -2.587 RESID 16 (A): H 8.292 8.292 8.288 0.004 RESID 17 (S): N 114.462 114.462 119.268 -4.806 RESID 17 (S): HA 4.365 4.365 4.557 -0.192 RESID 17 (S): C 175.370 175.370 174.719 0.651 RESID 17 (S): CA 59.077 59.077 57.880 1.197 RESID 17 (S): CB 63.383 63.383 62.261 1.122 RESID 17 (S): H 8.200 8.200 8.839 -0.639 RESID 18 (M): N 121.999 121.999 124.399 -2.400 RESID 18 (M): HA 4.429 4.429 4.541 -0.112 RESID 18 (M): C 176.829 176.829 175.904 0.925 RESID 18 (M): CA 56.357 56.357 55.711 0.646 RESID 18 (M): CB 32.630 32.630 32.273 0.358 RESID 18 (M): H 8.214 8.214 8.251 -0.037 RESID 19 (L): N 122.083 122.083 116.858 5.225 RESID 19 (L): HA 4.256 4.256 4.550 -0.294 RESID 19 (L): C 177.774 177.774 176.953 0.821 RESID 19 (L): CA 56.111 56.111 55.040 1.071 RESID 19 (L): CB 42.041 42.041 42.031 0.010 RESID 19 (L): H 8.076 8.076 7.573 0.503 RESID 20 (Q): N 120.123 120.123 120.385 -0.262 RESID 20 (Q): HA 4.207 4.207 4.499 -0.292 RESID 20 (Q): C 176.166 176.166 174.651 1.515 RESID 20 (Q): CA 56.409 56.409 55.291 1.118 RESID 20 (Q): CB 29.196 29.196 31.041 -1.845 RESID 20 (Q): H 8.174 8.174 7.772 0.402 RESID 21 (A): N 124.216 124.216 125.351 -1.135 RESID 21 (A): HA 4.254 4.254 4.622 -0.368 RESID 21 (A): C 178.034 178.034 176.141 1.893 RESID 21 (A): CA 53.126 53.126 51.449 1.677 RESID 21 (A): CB 19.071 19.071 20.791 -1.720 RESID 21 (A): H 8.151 8.151 8.329 -0.178 RESID 22 (R): N 119.591 119.591 125.043 -5.452 RESID 22 (R): HA 4.308 4.308 4.257 0.051 RESID 22 (R): C 176.750 176.750 176.534 0.216 RESID 22 (R): CA 56.427 56.427 56.317 0.110 RESID 22 (R): CB 30.616 30.616 29.164 1.452 RESID 22 (R): H 8.147 8.147 8.684 -0.537 RESID 23 (L): N 122.553 122.553 124.282 -1.729 RESID 23 (L): HA 4.274 4.274 4.522 -0.248 RESID 23 (L): C 177.547 177.547 176.355 1.192 RESID 23 (L): CA 55.690 55.690 55.373 0.317 RESID 23 (L): CB 42.082 42.082 42.527 -0.445 RESID 23 (L): H 8.220 8.220 8.626 -0.406 RESID 24 (N): N 118.666 118.666 116.873 1.793 RESID 24 (N): HA 4.673 4.673 4.899 -0.226 RESID 24 (N): C 175.246 175.246 173.583 1.663 RESID 24 (N): CA 53.565 53.565 51.794 1.770 RESID 24 (N): CB 38.836 38.836 40.275 -1.439 RESID 24 (N): H 8.351 8.351 7.922 0.429 RESID 25 (D): N 120.897 120.897 119.051 1.846 RESID 25 (D): HA 4.576 4.576 4.723 -0.147 RESID 25 (D): C 176.732 176.732 176.297 0.435 RESID 25 (D): CA 54.706 54.706 53.821 0.885 RESID 25 (D): CB 41.219 41.219 42.124 -0.905 RESID 25 (D): H 8.234 8.234 8.407 -0.173 RESID 26 (E): N 121.168 121.168 119.883 1.285 RESID 26 (E): HA 4.214 4.214 4.579 -0.365 RESID 26 (E): C 176.857 176.857 175.249 1.608 RESID 26 (E): CA 57.247 57.247 55.817 1.430 RESID 26 (E): CB 29.959 29.959 31.363 -1.404 RESID 26 (E): H 8.368 8.368 8.496 -0.128 RESID 27 (A): N 124.100 124.100 126.637 -2.537 RESID 27 (A): HA 4.317 4.317 4.692 -0.375 RESID 27 (A): C 178.520 178.520 177.189 1.331 RESID 27 (A): CA 52.986 52.986 51.879 1.107 RESID 27 (A): CB 18.945 18.945 19.696 -0.751 RESID 27 (A): H 8.289 8.289 8.389 -0.100 RESID 28 (G): N 107.844 107.844 106.062 1.782 RESID 28 (G): C 175.019 175.019 174.179 0.840 RESID 28 (G): CA 45.628 45.628 45.049 0.579 RESID 28 (G): H 8.315 8.315 9.677 -1.362 RESID 29 (G): N 108.754 108.754 107.657 1.097 RESID 29 (G): C 174.659 174.659 172.984 1.675 RESID 29 (G): CA 45.487 45.487 45.265 0.222 RESID 29 (G): H 8.266 8.266 8.287 -0.021 RESID 30 (T): N 114.068 114.068 112.741 1.327 RESID 30 (T): HA 4.301 4.301 4.452 -0.151 RESID 30 (T): C 174.789 174.789 174.013 0.776 RESID 30 (T): CA 62.327 62.327 62.063 0.264 RESID 30 (T): CB 69.553 69.553 69.658 -0.105 RESID 30 (T): H 8.111 8.111 8.144 -0.033 RESID 31 (R): N 123.536 123.536 127.758 -4.222 RESID 31 (R): HA 4.299 4.299 4.580 -0.281 RESID 31 (R): C 176.125 176.125 175.193 0.932 RESID 31 (R): CA 56.462 56.462 56.181 0.281 RESID 31 (R): CB 30.657 30.657 30.579 0.078 RESID 31 (R): H 8.343 8.343 8.544 -0.201 RESID 32 (L): N 122.865 122.865 125.638 -2.773 RESID 32 (L): HA 4.319 4.319 4.628 -0.309 RESID 32 (L): C 177.036 177.036 176.435 0.601 RESID 32 (L): CA 55.233 55.233 54.537 0.696 RESID 32 (L): CB 42.264 42.264 42.981 -0.717 RESID 32 (L): H 8.203 8.203 8.558 -0.355 RESID 33 (L): N 123.054 123.054 126.634 -3.580 RESID 33 (L): HA 4.336 4.336 4.643 -0.307 RESID 33 (L): C 177.022 177.022 176.381 0.641 RESID 33 (L): CA 55.069 55.069 54.694 0.375 RESID 33 (L): CB 42.288 42.288 42.035 0.253 RESID 33 (L): H 8.150 8.150 8.599 -0.449 RESID 34 (R): N 122.226 122.226 126.132 -3.906 RESID 34 (R): HA 4.337 4.337 4.612 -0.275 RESID 34 (R): C 175.950 175.950 174.313 1.637 RESID 34 (R): CA 55.918 55.918 55.998 -0.080 RESID 34 (R): CB 30.781 30.781 32.444 -1.663 RESID 34 (R): H 8.248 8.248 8.758 -0.510 RESID 35 (V): N 121.294 121.294 124.565 -3.271 RESID 35 (V): HA 4.041 4.041 4.637 -0.596 RESID 35 (V): C 175.709 175.709 173.837 1.872 RESID 35 (V): CA 62.240 62.240 61.817 0.423 RESID 35 (V): CB 32.753 32.753 34.190 -1.437 RESID 35 (V): H 8.107 8.107 8.829 -0.722 RESID 36 (H): N 123.522 123.522 124.714 -1.192 RESID 36 (H): HA 4.598 4.598 4.956 -0.358 RESID 36 (H): C 174.825 174.825 173.266 1.559 RESID 36 (H): CA 56.111 56.111 56.640 -0.529 RESID 36 (H): CB 30.944 30.944 31.843 -0.899 RESID 36 (H): H 8.410 8.410 8.621 -0.211 RESID 37 (H): HA 4.600 4.600 4.781 -0.181 RESID 37 (H): C 175.173 175.173 174.123 1.050 RESID 37 (H): CA 56.217 56.217 56.664 -0.447 RESID 37 (H): CB 31.027 31.027 30.961 0.066 RESID 38 (E): N 122.826 122.826 119.320 3.506 RESID 38 (E): HA 4.255 4.255 4.500 -0.245 RESID 38 (E): C 176.483 176.483 174.516 1.967 RESID 38 (E): CA 56.919 56.919 55.635 1.284 RESID 38 (E): CB 30.328 30.328 31.688 -1.360 RESID 38 (E): H 8.569 8.569 7.952 0.617 RESID 39 (S): N 116.398 116.398 117.920 -1.522 RESID 39 (S): HA 4.454 4.454 4.568 -0.114 RESID 39 (S): C 174.497 174.497 172.904 1.593 RESID 39 (S): CA 58.552 58.552 58.288 0.264 RESID 39 (S): CB 64.028 64.028 64.252 -0.224 RESID 39 (S): H 8.444 8.444 8.602 -0.158 RESID 40 (D): N 122.831 122.831 126.402 -3.571 RESID 40 (D): HA 4.672 4.672 4.928 -0.256 RESID 40 (D): C 176.783 176.783 175.565 1.218 RESID 40 (D): CA 54.759 54.759 53.639 1.120 RESID 40 (D): CB 41.014 41.014 42.047 -1.033 RESID 40 (D): H 8.469 8.469 8.505 -0.036 RESID 41 (T): N 113.679 113.679 117.854 -4.175 RESID 41 (T): HA 4.181 4.181 4.526 -0.345 RESID 41 (T): C 175.314 175.314 174.152 1.162 RESID 41 (T): CA 62.819 62.819 62.145 0.673 RESID 41 (T): CB 69.576 69.576 69.660 -0.084 RESID 41 (T): H 8.066 8.066 8.554 -0.488 RESID 42 (E): N 122.776 122.776 126.112 -3.336 RESID 42 (E): HA 4.208 4.208 4.608 -0.400 RESID 42 (E): C 177.129 177.129 176.803 0.326 RESID 42 (E): CA 57.322 57.322 55.984 1.338 RESID 42 (E): CB 30.000 30.000 30.383 -0.383 RESID 42 (E): H 8.343 8.343 8.769 -0.426 RESID 43 (E): N 121.898 121.898 120.440 1.458 RESID 43 (E): HA 4.211 4.211 4.098 0.113 RESID 43 (E): C 177.313 177.313 178.735 -1.422 RESID 43 (E): CA 57.453 57.453 59.809 -2.356 RESID 43 (E): CB 29.959 29.959 29.153 0.806 RESID 43 (E): H 8.397 8.397 8.755 -0.358 RESID 44 (R): N 121.336 121.336 119.224 2.112 RESID 44 (R): HA 4.226 4.226 4.010 0.216 RESID 44 (R): C 178.048 178.048 178.677 -0.629 RESID 44 (R): CA 57.779 57.779 59.228 -1.449 RESID 44 (R): CB 30.366 30.366 29.844 0.522 RESID 44 (R): H 8.401 8.401 8.641 -0.240 RESID 45 (G): N 109.098 109.098 105.700 3.398 RESID 45 (G): C 175.522 175.522 175.688 -0.166 RESID 45 (G): CA 46.400 46.400 45.732 0.668 RESID 45 (G): H 8.536 8.536 7.755 0.781 RESID 46 (F): N 121.592 121.592 123.714 -2.122 RESID 46 (F): HA 4.417 4.417 4.018 0.399 RESID 46 (F): C 177.561 177.561 177.063 0.498 RESID 46 (F): CA 60.080 60.080 61.454 -1.374 RESID 46 (F): CB 38.911 38.911 39.218 -0.307 RESID 46 (F): H 8.071 8.071 8.278 -0.207 RESID 47 (L): N 121.344 121.344 117.726 3.618 RESID 47 (L): HA 4.042 4.042 3.793 0.249 RESID 47 (L): C 179.621 179.621 178.672 0.949 RESID 47 (L): CA 57.460 57.460 57.769 -0.309 RESID 47 (L): CB 41.637 41.637 41.819 -0.182 RESID 47 (L): H 8.215 8.215 8.372 -0.157 RESID 48 (E): N 121.986 121.986 119.547 2.439 RESID 48 (E): HA 3.988 3.988 3.640 0.348 RESID 48 (E): C 177.573 177.573 178.644 -1.071 RESID 48 (E): CA 59.307 59.307 59.380 -0.073 RESID 48 (E): CB 29.648 29.648 28.943 0.705 RESID 48 (E): H 8.225 8.225 7.762 0.463 RESID 49 (K): N 118.759 118.759 118.317 0.442 RESID 49 (K): HA 3.243 3.243 3.580 -0.337 RESID 49 (K): C 177.659 177.659 178.655 -0.996 RESID 49 (K): CA 59.886 59.886 59.542 0.344 RESID 49 (K): CB 32.302 32.302 32.252 0.050 RESID 49 (K): H 7.790 7.790 7.956 -0.166 RESID 50 (A): N 120.023 120.023 120.250 -0.227 RESID 50 (A): HA 3.959 3.959 3.910 0.049 RESID 50 (A): C 180.486 180.486 178.858 1.628 RESID 50 (A): CA 54.882 54.882 54.624 0.258 RESID 50 (A): CB 17.877 17.877 18.209 -0.332 RESID 50 (A): H 7.798 7.798 7.307 0.491 RESID 51 (A): N 121.955 121.955 122.155 -0.200 RESID 51 (A): HA 4.113 4.113 4.035 0.078 RESID 51 (A): C 180.762 180.762 179.434 1.328 RESID 51 (A): CA 55.111 55.111 55.088 0.023 RESID 51 (A): CB 18.041 18.041 18.153 -0.112 RESID 51 (A): H 7.809 7.809 7.908 -0.099 RESID 52 (V): N 120.415 120.415 117.840 2.575 RESID 52 (V): HA 3.650 3.650 3.562 0.088 RESID 52 (V): C 178.567 178.567 178.359 0.208 RESID 52 (V): CA 67.227 67.227 66.565 0.662 RESID 52 (V): CB 31.110 31.110 30.268 0.842 RESID 52 (V): H 7.944 7.944 8.160 -0.216 RESID 53 (K): N 119.231 119.231 119.282 -0.051 RESID 53 (K): HA 3.564 3.564 3.726 -0.162 RESID 53 (K): C 178.546 178.546 178.612 -0.066 RESID 53 (K): CA 60.720 60.720 59.528 1.192 RESID 53 (K): CB 32.251 32.251 31.996 0.255 RESID 53 (K): H 8.132 8.132 7.411 0.721 RESID 54 (K): N 119.514 119.514 119.949 -0.435 RESID 54 (K): HA 3.993 3.993 3.844 0.149 RESID 54 (K): C 179.987 179.987 179.114 0.873 RESID 54 (K): CA 60.237 60.237 59.878 0.359 RESID 54 (K): CB 32.483 32.483 32.204 0.279 RESID 54 (K): H 7.956 7.956 8.070 -0.114 RESID 55 (M): N 119.732 119.732 117.203 2.529 RESID 55 (M): HA 4.251 4.251 4.053 0.198 RESID 55 (M): C 177.536 177.536 178.356 -0.820 RESID 55 (M): CA 58.396 58.396 58.458 -0.062 RESID 55 (M): CB 34.228 34.228 31.523 2.705 RESID 55 (M): H 7.816 7.816 7.951 -0.135 RESID 56 (A): N 122.295 122.295 122.299 -0.004 RESID 56 (A): HA 4.152 4.152 4.069 0.083 RESID 56 (A): C 179.615 179.615 179.845 -0.230 RESID 56 (A): CA 55.338 55.338 55.284 0.054 RESID 56 (A): CB 19.106 19.106 17.859 1.247 RESID 56 (A): H 8.724 8.724 7.638 1.086 RESID 57 (K): N 117.704 117.704 119.027 -1.323 RESID 57 (K): HA 4.084 4.084 4.114 -0.030 RESID 57 (K): C 179.358 179.358 178.852 0.506 RESID 57 (K): CA 59.974 59.974 59.769 0.205 RESID 57 (K): CB 32.501 32.501 32.457 0.044 RESID 57 (K): H 8.444 8.444 7.982 0.462 RESID 58 (A): N 122.736 122.736 119.858 2.878 RESID 58 (A): HA 4.171 4.171 4.063 0.108 RESID 58 (A): C 180.708 180.708 179.614 1.094 RESID 58 (A): CA 55.111 55.111 54.876 0.235 RESID 58 (A): CB 17.548 17.548 18.328 -0.780 RESID 58 (A): H 7.701 7.701 7.528 0.173 RESID 59 (I): N 117.672 117.672 119.257 -1.585 RESID 59 (I): HA 3.673 3.673 3.924 -0.251 RESID 59 (I): C 177.728 177.728 178.373 -0.645 RESID 59 (I): CA 63.978 63.978 64.282 -0.304 RESID 59 (I): CB 37.813 37.813 37.969 -0.156 RESID 59 (I): H 7.547 7.547 7.678 -0.131 RESID 60 (M): N 117.653 117.653 117.714 -0.061 RESID 60 (M): HA 4.098 4.098 3.947 0.151 RESID 60 (M): C 178.085 178.085 178.266 -0.181 RESID 60 (M): CA 58.060 58.060 59.149 -1.089 RESID 60 (M): CB 32.178 32.178 32.331 -0.153 RESID 60 (M): H 7.718 7.718 8.030 -0.312 RESID 61 (A): N 118.874 118.874 119.027 -0.153 RESID 61 (A): HA 4.274 4.274 4.280 -0.006 RESID 61 (A): C 177.758 177.758 178.267 -0.509 RESID 61 (A): CA 53.442 53.442 53.000 0.442 RESID 61 (A): CB 19.068 19.068 19.122 -0.053 RESID 61 (A): H 7.513 7.513 7.560 -0.047 RESID 62 (D): N 115.735 115.735 119.420 -3.685 RESID 62 (D): HA 4.933 4.933 5.208 -0.275 RESID 62 (D): C 172.960 172.960 175.111 -2.151 RESID 62 (D): CA 51.124 51.124 51.433 -0.309 RESID 62 (D): CB 41.384 41.384 41.183 0.201 RESID 62 (D): H 7.615 7.615 7.928 -0.313 RESID 63 (P): HA 4.446 4.446 4.377 0.069 RESID 63 (P): C 179.157 179.157 177.042 2.115 RESID 63 (P): CA 64.399 64.399 64.463 -0.064 RESID 63 (P): CB 32.260 32.260 32.161 0.099 RESID 64 (N): N 115.566 115.566 112.964 2.602 RESID 64 (N): HA 4.552 4.552 4.517 0.035 RESID 64 (N): C 176.867 176.867 176.166 0.701 RESID 64 (N): CA 55.321 55.321 54.326 0.995 RESID 64 (N): CB 37.901 37.901 37.502 0.399 RESID 64 (N): H 8.094 8.094 8.740 -0.646 RESID 65 (K): N 118.691 118.691 119.895 -1.204 RESID 65 (K): HA 4.178 4.178 4.238 -0.060 RESID 65 (K): C 175.844 175.844 177.463 -1.619 RESID 65 (K): CA 56.234 56.234 57.324 -1.090 RESID 65 (K): CB 32.877 32.877 32.453 0.424 RESID 65 (K): H 8.185 8.185 7.420 0.765 RESID 66 (A): N 120.147 120.147 122.076 -1.929 RESID 66 (A): HA 3.042 3.042 3.319 -0.277 RESID 66 (A): C 176.697 176.697 178.237 -1.540 RESID 66 (A): CA 55.812 55.812 55.260 0.552 RESID 66 (A): CB 18.234 18.234 17.512 0.723 RESID 66 (A): H 7.233 7.233 7.769 -0.536 RESID 67 (D): N 114.524 114.524 116.708 -2.184 RESID 67 (D): HA 4.173 4.173 4.152 0.021 RESID 67 (D): C 178.071 178.071 178.095 -0.024 RESID 67 (D): CA 58.368 58.368 56.722 1.646 RESID 67 (D): CB 40.644 40.644 39.610 1.034 RESID 67 (D): H 8.114 8.114 8.531 -0.417 RESID 68 (E): N 117.486 117.486 120.534 -3.048 RESID 68 (E): HA 3.893 3.893 3.955 -0.062 RESID 68 (E): C 178.885 178.885 178.676 0.209 RESID 68 (E): CA 58.745 58.745 58.892 -0.147 RESID 68 (E): CB 29.661 29.661 29.212 0.449 RESID 68 (E): H 7.846 7.846 7.488 0.358 RESID 69 (V): N 120.957 120.957 119.881 1.076 RESID 69 (V): HA 3.046 3.046 3.249 -0.203 RESID 69 (V): C 176.618 176.618 177.828 -1.210 RESID 69 (V): CA 66.453 66.453 65.954 0.500 RESID 69 (V): CB 31.039 31.039 30.746 0.293 RESID 69 (V): H 7.325 7.325 7.803 -0.478 RESID 70 (Y): N 117.638 117.638 117.946 -0.308 RESID 70 (Y): HA 4.175 4.175 4.019 0.155 RESID 70 (Y): C 178.493 178.493 178.124 0.369 RESID 70 (Y): CA 57.481 57.481 60.226 -2.745 RESID 70 (Y): CB 33.863 33.863 36.356 -2.493 RESID 70 (Y): H 8.483 8.483 7.810 0.673 RESID 71 (K): N 117.283 117.283 117.900 -0.617 RESID 71 (K): HA 4.214 4.214 4.184 0.030 RESID 71 (K): C 178.790 178.790 179.236 -0.446 RESID 71 (K): CA 59.793 59.793 59.002 0.791 RESID 71 (K): CB 32.507 32.507 31.979 0.528 RESID 71 (K): H 7.754 7.754 7.562 0.192 RESID 72 (K): N 120.053 120.053 120.355 -0.302 RESID 72 (K): HA 4.141 4.141 3.998 0.143 RESID 72 (K): C 180.399 180.399 179.156 1.243 RESID 72 (K): CA 59.728 59.728 59.397 0.331 RESID 72 (K): CB 32.014 32.014 32.227 -0.214 RESID 72 (K): H 7.386 7.386 7.948 -0.562 RESID 73 (W): N 121.910 121.910 120.269 1.641 RESID 73 (W): HA 4.513 4.513 4.532 -0.019 RESID 73 (W): C 177.981 177.981 178.776 -0.795 RESID 73 (W): CA 57.915 57.915 59.370 -1.455 RESID 73 (W): CB 29.562 29.562 28.546 1.016 RESID 73 (W): H 8.659 8.659 8.109 0.550 RESID 74 (A): N 123.471 123.471 120.898 2.573 RESID 74 (A): HA 4.492 4.492 4.285 0.207 RESID 74 (A): C 182.881 182.881 179.881 3.000 RESID 74 (A): CA 55.349 55.349 55.099 0.251 RESID 74 (A): CB 18.392 18.392 18.548 -0.156 RESID 74 (A): H 9.137 9.137 8.385 0.752 RESID 75 (D): N 121.896 121.896 117.090 4.806 RESID 75 (D): HA 4.464 4.464 4.494 -0.030 RESID 75 (D): C 178.714 178.714 178.234 0.480 RESID 75 (D): CA 57.094 57.094 56.669 0.425 RESID 75 (D): CB 40.585 40.585 41.160 -0.575 RESID 75 (D): H 8.804 8.804 7.887 0.917 RESID 76 (K): N 118.966 118.966 117.209 1.757 RESID 76 (K): HA 4.029 4.029 4.093 -0.064 RESID 76 (K): C 176.868 176.868 177.726 -0.858 RESID 76 (K): CA 56.497 56.497 56.883 -0.386 RESID 76 (K): CB 31.685 31.685 32.935 -1.250 RESID 76 (K): H 7.630 7.630 8.121 -0.491 RESID 77 (G): N 107.310 107.310 105.245 2.065 RESID 77 (G): C 175.407 175.407 174.051 1.356 RESID 77 (G): CA 45.189 45.189 44.699 0.490 RESID 77 (G): H 7.901 7.901 7.840 0.061 RESID 78 (Y): N 117.917 117.917 119.786 -1.869 RESID 78 (Y): HA 5.292 5.292 4.877 0.415 RESID 78 (Y): C 178.422 178.422 175.757 2.665 RESID 78 (Y): CA 55.545 55.545 57.229 -1.684 RESID 78 (Y): CB 36.781 36.781 40.320 -3.539 RESID 78 (Y): H 7.506 7.506 7.815 -0.309 RESID 79 (T): N 119.420 119.420 112.026 7.394 RESID 79 (T): HA 4.518 4.518 4.851 -0.333 RESID 79 (T): C 175.648 175.648 175.237 0.411 RESID 79 (T): CA 60.027 60.027 60.185 -0.158 RESID 79 (T): CB 71.622 71.622 70.247 1.375 RESID 79 (T): H 8.957 8.957 8.348 0.609 RESID 80 (L): N 119.655 119.655 123.989 -4.334 RESID 80 (L): HA 4.180 4.180 4.008 0.172 RESID 80 (L): C 180.085 180.085 178.682 1.403 RESID 80 (L): CA 58.913 58.913 58.435 0.478 RESID 80 (L): CB 39.653 39.653 41.660 -2.007 RESID 80 (L): H 9.005 9.005 8.914 0.091 RESID 81 (T): N 115.259 115.259 113.799 1.460 RESID 81 (T): HA 3.939 3.939 3.830 0.109 RESID 81 (T): C 177.000 177.000 176.648 0.352 RESID 81 (T): CA 66.349 66.349 66.147 0.202 RESID 81 (T): CB 68.591 68.591 67.813 0.778 RESID 81 (T): H 8.135 8.135 7.831 0.304 RESID 82 (Q): N 121.304 121.304 119.783 1.521 RESID 82 (Q): HA 3.653 3.653 3.603 0.050 RESID 82 (Q): C 178.354 178.354 177.862 0.492 RESID 82 (Q): CA 58.640 58.640 58.184 0.456 RESID 82 (Q): CB 28.914 28.914 27.917 0.997 RESID 82 (Q): H 7.641 7.641 7.792 -0.151 RESID 83 (M): N 117.464 117.464 119.610 -2.146 RESID 83 (M): HA 4.425 4.425 3.871 0.554 RESID 83 (M): C 177.906 177.906 178.252 -0.346 RESID 83 (M): CA 55.462 55.462 57.824 -2.362 RESID 83 (M): CB 29.014 29.014 31.933 -2.919 RESID 83 (M): H 8.665 8.665 8.384 0.281 RESID 84 (S): N 114.879 114.879 114.625 0.254 RESID 84 (S): HA 3.689 3.689 3.630 0.059 RESID 84 (S): C 176.666 176.666 176.286 0.380 RESID 84 (S): CA 61.347 61.347 61.785 -0.438 RESID 84 (S): CB 62.356 62.356 62.855 -0.499 RESID 84 (S): H 8.607 8.607 8.189 0.418 RESID 85 (N): N 117.904 117.904 118.571 -0.667 RESID 85 (N): HA 4.415 4.415 4.284 0.131 RESID 85 (N): C 177.997 177.997 177.895 0.102 RESID 85 (N): CA 55.953 55.953 55.957 -0.004 RESID 85 (N): CB 38.260 38.260 37.800 0.460 RESID 85 (N): H 7.204 7.204 7.664 -0.460 RESID 86 (F): N 118.316 118.316 117.844 0.472 RESID 86 (F): HA 4.428 4.428 4.356 0.072 RESID 86 (F): C 177.478 177.478 176.543 0.935 RESID 86 (F): CA 58.394 58.394 59.413 -1.019 RESID 86 (F): CB 38.835 38.835 38.838 -0.003 RESID 86 (F): H 8.367 8.367 7.499 0.868 RESID 87 (L): N 112.533 112.533 116.608 -4.075 RESID 87 (L): HA 4.100 4.100 4.075 0.025 RESID 87 (L): C 176.474 176.474 178.120 -1.646 RESID 87 (L): CA 54.549 54.549 55.520 -0.972 RESID 87 (L): CB 41.371 41.371 41.291 0.080 RESID 87 (L): H 7.778 7.778 7.981 -0.203 RESID 88 (K): N 119.798 119.798 120.210 -0.412 RESID 88 (K): HA 4.248 4.248 4.015 0.233 RESID 88 (K): C 176.594 176.594 177.815 -1.221 RESID 88 (K): CA 57.674 57.674 58.554 -0.880 RESID 88 (K): CB 32.671 32.671 32.318 0.353 RESID 88 (K): H 7.328 7.328 8.059 -0.731 RESID 89 (S): N 117.937 117.937 112.723 5.214 RESID 89 (S): HA 4.785 4.785 4.232 0.553 RESID 89 (S): CA 57.375 57.375 58.796 -1.421 RESID 89 (S): CB 64.838 64.838 62.492 2.346 RESID 89 (S): H 8.197 8.197 8.600 -0.403 RESID 90 (K): HA 4.154 4.154 4.024 0.130 RESID 90 (K): C 177.472 177.472 175.442 2.030 RESID 90 (K): CA 58.394 58.394 57.447 0.947 RESID 90 (K): CB 31.767 31.767 30.937 0.830 RESID 90 (K): H 7.981 7.981 8.336 -0.355 RESID 91 (T): N 113.435 113.435 114.311 -0.876 RESID 91 (T): HA 4.342 4.342 4.510 -0.168 RESID 91 (T): C 174.236 174.236 174.281 -0.045 RESID 91 (T): CA 61.203 61.203 61.229 -0.026 RESID 91 (T): CB 69.254 69.254 71.209 -1.955 RESID 91 (T): H 7.942 7.942 7.534 0.408 RESID 92 (A): N 129.685 129.685 126.216 3.469 RESID 92 (A): HA 4.178 4.178 4.417 -0.239 RESID 92 (A): C 178.710 178.710 176.970 1.740 RESID 92 (A): CA 53.583 53.583 52.489 1.094 RESID 92 (A): CB 18.081 18.081 18.872 -0.791 RESID 92 (A): H 8.603 8.603 8.599 0.004 RESID 93 (G): N 109.919 109.919 105.417 4.502 RESID 93 (G): C 176.310 176.310 173.809 2.501 RESID 93 (G): CA 45.505 45.505 45.260 0.245 RESID 93 (G): H 8.823 8.823 7.749 1.074 RESID 94 (K): N 120.949 120.949 123.983 -3.034 RESID 94 (K): HA 3.792 3.792 4.287 -0.495 RESID 94 (K): C 177.630 177.630 176.614 1.016 RESID 94 (K): CA 59.606 59.606 56.300 3.306 RESID 94 (K): CB 33.246 33.246 33.538 -0.291 RESID 94 (K): H 7.501 7.501 8.314 -0.813 RESID 95 (Y): N 113.034 113.034 119.544 -6.510 RESID 95 (Y): HA 5.047 5.047 4.822 0.225 RESID 95 (Y): C 176.649 176.649 175.029 1.620 RESID 95 (Y): CA 56.936 56.936 57.078 -0.142 RESID 95 (Y): CB 39.000 39.000 37.851 1.149 RESID 95 (Y): H 8.670 8.670 8.339 0.331 RESID 96 (D): N 123.097 123.097 122.066 1.031 RESID 96 (D): HA 4.329 4.329 4.605 -0.276 RESID 96 (D): C 178.087 178.087 177.703 0.384 RESID 96 (D): CA 58.619 58.619 56.876 1.743 RESID 96 (D): CB 39.570 39.570 41.442 -1.872 RESID 96 (D): H 7.756 7.756 8.255 -0.499 RESID 97 (R): N 118.384 118.384 120.140 -1.756 RESID 97 (R): HA 4.262 4.262 4.226 0.036 RESID 97 (R): C 179.927 179.927 178.338 1.589 RESID 97 (R): CA 59.746 59.746 59.209 0.537 RESID 97 (R): CB 29.794 29.794 29.177 0.617 RESID 97 (R): H 8.897 8.897 8.728 0.169 RESID 98 (V): N 119.642 119.642 118.653 0.989 RESID 98 (V): HA 3.938 3.938 4.269 -0.331 RESID 98 (V): C 179.630 179.630 178.136 1.494 RESID 98 (V): CA 65.804 65.804 65.152 0.652 RESID 98 (V): CB 32.054 32.054 31.659 0.395 RESID 98 (V): H 7.578 7.578 8.088 -0.510 RESID 99 (Y): N 122.432 122.432 121.283 1.149 RESID 99 (Y): HA 3.934 3.934 4.123 -0.189 RESID 99 (Y): C 176.400 176.400 177.476 -1.076 RESID 99 (Y): CA 62.906 62.906 61.908 0.998 RESID 99 (Y): CB 38.322 38.322 38.430 -0.108 RESID 99 (Y): H 8.635 8.635 8.120 0.515 RESID 100 (N): N 117.211 117.211 117.162 0.049 RESID 100 (N): HA 4.286 4.286 4.009 0.277 RESID 100 (N): C 178.488 178.488 177.228 1.260 RESID 100 (N): CA 55.856 55.856 56.491 -0.635 RESID 100 (N): CB 37.849 37.849 37.841 0.008 RESID 100 (N): H 9.024 9.024 8.633 0.391 RESID 101 (G): N 105.413 105.413 108.703 -3.290 RESID 101 (G): C 175.833 175.833 175.753 0.080 RESID 101 (G): CA 47.032 47.032 47.175 -0.143 RESID 101 (G): H 7.908 7.908 7.731 0.177 RESID 102 (Y): N 126.373 126.373 123.000 3.373 RESID 102 (Y): HA 3.467 3.467 3.639 -0.172 RESID 102 (Y): C 176.016 176.016 177.722 -1.706 RESID 102 (Y): CA 59.553 59.553 60.127 -0.573 RESID 102 (Y): CB 37.890 37.890 38.425 -0.535 RESID 102 (Y): H 7.581 7.581 7.511 0.070 RESID 103 (V): N 117.870 117.870 118.762 -0.892 RESID 103 (V): HA 3.142 3.142 3.255 -0.113 RESID 103 (V): C 178.786 178.786 178.249 0.537 RESID 103 (V): CA 66.577 66.577 67.025 -0.448 RESID 103 (V): CB 31.747 31.747 31.029 0.718 RESID 103 (V): H 7.510 7.510 7.508 0.002 RESID 104 (I): N 116.770 116.770 118.671 -1.901 RESID 104 (I): HA 3.692 3.692 3.534 0.158 RESID 104 (I): C 178.703 178.703 177.681 1.022 RESID 104 (I): CA 63.837 63.837 65.039 -1.202 RESID 104 (I): CB 37.932 37.932 37.536 0.396 RESID 104 (I): H 7.056 7.056 7.494 -0.438 RESID 105 (H): N 121.324 121.324 119.007 2.317 RESID 105 (H): HA 3.952 3.952 4.200 -0.248 RESID 105 (H): C 176.974 176.974 177.040 -0.066 RESID 105 (H): CA 60.150 60.150 59.499 0.651 RESID 105 (H): CB 30.524 30.524 29.712 0.812 RESID 105 (H): H 7.864 7.864 7.609 0.255 RESID 106 (L): N 115.126 115.126 118.268 -3.142 RESID 106 (L): HA 3.835 3.835 4.451 -0.616 RESID 106 (L): C 177.315 177.315 177.832 -0.517 RESID 106 (L): CA 55.707 55.707 56.196 -0.489 RESID 106 (L): CB 42.041 42.041 42.280 -0.239 RESID 106 (L): H 7.517 7.517 7.486 0.031 RESID 107 (D): N 119.221 119.221 120.140 -0.919 RESID 107 (D): HA 4.501 4.501 4.320 0.181 RESID 107 (D): C 175.224 175.224 177.000 -1.776 RESID 107 (D): CA 54.618 54.618 55.958 -1.340 RESID 107 (D): CB 40.765 40.765 41.093 -0.328 RESID 107 (D): H 7.512 7.512 7.585 -0.073 N HA C CA CB H RESID 7 (G): -0.995 ----- 0.914 0.650 ----- -0.381 RESID 8 (N): 2.198 -0.150 2.076 0.488 -1.363 -0.038 RESID 9 (V): -0.275 -0.261 2.327 0.635 -1.873 -0.676 RESID 10 (D): -0.338 -0.392 2.002 0.839 -1.994 -0.080 RESID 11 (S): 0.687 -0.008 0.569 0.504 0.238 -0.063 RESID 12 (N): 0.777 0.122 0.564 -0.178 0.133 0.272 RESID 13 (Q): -2.764 -0.048 0.321 0.619 -0.463 -0.259 RESID 14 (N): 3.890 -0.223 2.029 0.535 -1.294 -0.013 RESID 15 (K): 3.278 -0.421 2.325 1.660 -1.211 -0.072 RESID 16 (A): 0.297 -0.351 0.997 1.664 -2.587 0.004 RESID 17 (S): -4.806 -0.192 0.651 1.197 1.122 -0.639 RESID 18 (M): -2.400 -0.112 0.925 0.646 0.358 -0.037 RESID 19 (L): 5.225 -0.294 0.821 1.071 0.010 0.503 RESID 20 (Q): -0.262 -0.292 1.515 1.118 -1.845 0.402 RESID 21 (A): -1.135 -0.368 1.893 1.677 -1.720 -0.178 RESID 22 (R): -5.452 0.051 0.216 0.110 1.452 -0.537 RESID 23 (L): -1.729 -0.248 1.192 0.317 -0.445 -0.406 RESID 24 (N): 1.793 -0.226 1.663 1.770 -1.439 0.429 RESID 25 (D): 1.846 -0.147 0.435 0.885 -0.905 -0.173 RESID 26 (E): 1.285 -0.365 1.608 1.430 -1.404 -0.128 RESID 27 (A): -2.537 -0.375 1.331 1.107 -0.751 -0.100 RESID 28 (G): 1.782 ----- 0.840 0.579 ----- -1.362 RESID 29 (G): 1.097 ----- 1.675 0.222 ----- -0.021 RESID 30 (T): 1.327 -0.151 0.776 0.264 -0.105 -0.033 RESID 31 (R): -4.222 -0.281 0.932 0.281 0.078 -0.201 RESID 32 (L): -2.773 -0.309 0.601 0.696 -0.717 -0.355 RESID 33 (L): -3.580 -0.307 0.641 0.375 0.253 -0.449 RESID 34 (R): -3.906 -0.275 1.637 -0.080 -1.663 -0.510 RESID 35 (V): -3.271 -0.596 1.872 0.423 -1.437 -0.722 RESID 36 (H): -1.192 -0.358 1.559 -0.529 -0.899 -0.211 RESID 37 (H): ----- -0.181 1.050 -0.447 0.066 ----- RESID 38 (E): 3.506 -0.245 1.967 1.284 -1.360 0.617 RESID 39 (S): -1.522 -0.114 1.593 0.264 -0.224 -0.158 RESID 40 (D): -3.571 -0.256 1.218 1.120 -1.033 -0.036 RESID 41 (T): -4.175 -0.345 1.162 0.673 -0.084 -0.488 RESID 42 (E): -3.336 -0.400 0.326 1.338 -0.383 -0.426 RESID 43 (E): 1.458 0.113 -1.422 -2.356 0.806 -0.358 RESID 44 (R): 2.112 0.216 -0.629 -1.449 0.522 -0.240 RESID 45 (G): 3.398 ----- -0.166 0.668 ----- 0.781 RESID 46 (F): -2.122 0.399 0.498 -1.374 -0.307 -0.207 RESID 47 (L): 3.618 0.249 0.949 -0.309 -0.182 -0.157 RESID 48 (E): 2.439 0.348 -1.071 -0.073 0.705 0.463 RESID 49 (K): 0.442 -0.337 -0.996 0.344 0.050 -0.166 RESID 50 (A): -0.227 0.049 1.628 0.258 -0.332 0.491 RESID 51 (A): -0.200 0.078 1.328 0.023 -0.112 -0.099 RESID 52 (V): 2.575 0.088 0.208 0.662 0.842 -0.216 RESID 53 (K): -0.051 -0.162 -0.066 1.192 0.255 0.721 RESID 54 (K): -0.435 0.149 0.873 0.359 0.279 -0.114 RESID 55 (M): 2.529 0.198 -0.820 -0.062 2.705 -0.135 RESID 56 (A): -0.004 0.083 -0.230 0.054 1.247 1.086 RESID 57 (K): -1.323 -0.030 0.506 0.205 0.044 0.462 RESID 58 (A): 2.878 0.108 1.094 0.235 -0.780 0.173 RESID 59 (I): -1.585 -0.251 -0.645 -0.304 -0.156 -0.131 RESID 60 (M): -0.061 0.151 -0.181 -1.089 -0.153 -0.312 RESID 61 (A): -0.153 -0.006 -0.509 0.442 -0.053 -0.047 RESID 62 (D): -3.685 -0.275 -2.151 -0.309 0.201 -0.313 RESID 63 (P): ----- 0.069 2.115 -0.064 0.099 ----- RESID 64 (N): 2.602 0.035 0.701 0.995 0.399 -0.646 RESID 65 (K): -1.204 -0.060 -1.619 -1.090 0.424 0.765 RESID 66 (A): -1.929 -0.277 -1.540 0.552 0.723 -0.536 RESID 67 (D): -2.184 0.021 -0.024 1.646 1.034 -0.417 RESID 68 (E): -3.048 -0.062 0.209 -0.147 0.449 0.358 RESID 69 (V): 1.076 -0.203 -1.210 0.500 0.293 -0.478 RESID 70 (Y): -0.308 0.155 0.369 -2.745 -2.493 0.673 RESID 71 (K): -0.617 0.030 -0.446 0.791 0.528 0.192 RESID 72 (K): -0.302 0.143 1.243 0.331 -0.214 -0.562 RESID 73 (W): 1.641 -0.019 -0.795 -1.455 1.016 0.550 RESID 74 (A): 2.573 0.207 3.000 0.251 -0.156 0.752 RESID 75 (D): 4.806 -0.030 0.480 0.425 -0.575 0.917 RESID 76 (K): 1.757 -0.064 -0.858 -0.386 -1.250 -0.491 RESID 77 (G): 2.065 ----- 1.356 0.490 ----- 0.061 RESID 78 (Y): -1.869 0.415 2.665 -1.684 -3.539 -0.309 RESID 79 (T): 7.394 -0.333 0.411 -0.158 1.375 0.609 RESID 80 (L): -4.334 0.172 1.403 0.478 -2.007 0.091 RESID 81 (T): 1.460 0.109 0.352 0.202 0.778 0.304 RESID 82 (Q): 1.521 0.050 0.492 0.456 0.997 -0.151 RESID 83 (M): -2.146 0.554 -0.346 -2.362 -2.919 0.281 RESID 84 (S): 0.254 0.059 0.380 -0.438 -0.499 0.418 RESID 85 (N): -0.667 0.131 0.102 -0.004 0.460 -0.460 RESID 86 (F): 0.472 0.072 0.935 -1.019 -0.003 0.868 RESID 87 (L): -4.075 0.025 -1.646 -0.972 0.080 -0.203 RESID 88 (K): -0.412 0.233 -1.221 -0.880 0.353 -0.731 RESID 89 (S): 5.214 0.553 ----- -1.421 2.346 -0.403 RESID 90 (K): ----- 0.130 2.030 0.947 0.830 -0.355 RESID 91 (T): -0.876 -0.168 -0.045 -0.026 -1.955 0.408 RESID 92 (A): 3.469 -0.239 1.740 1.094 -0.791 0.004 RESID 93 (G): 4.502 ----- 2.501 0.245 ----- 1.074 RESID 94 (K): -3.034 -0.495 1.016 3.306 -0.291 -0.813 RESID 95 (Y): -6.510 0.225 1.620 -0.142 1.149 0.331 RESID 96 (D): 1.031 -0.276 0.384 1.743 -1.872 -0.499 RESID 97 (R): -1.756 0.036 1.589 0.537 0.617 0.169 RESID 98 (V): 0.989 -0.331 1.494 0.652 0.395 -0.510 RESID 99 (Y): 1.149 -0.189 -1.076 0.998 -0.108 0.515 RESID 100 (N): 0.049 0.277 1.260 -0.635 0.008 0.391 RESID 101 (G): -3.290 ----- 0.080 -0.143 ----- 0.177 RESID 102 (Y): 3.373 -0.172 -1.706 -0.573 -0.535 0.070 RESID 103 (V): -0.892 -0.113 0.537 -0.448 0.718 0.002 RESID 104 (I): -1.901 0.158 1.022 -1.202 0.396 -0.438 RESID 105 (H): 2.317 -0.248 -0.066 0.651 0.812 0.255 RESID 106 (L): -3.142 -0.616 -0.517 -0.489 -0.239 0.031 RESID 107 (D): -0.919 0.181 -1.776 -1.340 -0.328 -0.073 DATA CS_STAT_INFO N RMS: 2.647 ppm Count: 98 Average Difference: 0.095 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 109 Average Difference: 0.060 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 101 Average Difference: -0.589 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 102 Average Difference: -0.191 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 95 Average Difference: 0.227 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 99 Average Difference: 0.027 +/- 0.455 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.140 -0.660 RESID 6 (S): C 174.995 174.995 172.977 2.018 RESID 6 (S): CA 58.675 58.675 57.687 0.988 RESID 6 (S): CB 63.822 63.822 64.986 -1.164 RESID 7 (G): N 110.458 110.458 109.508 0.950 RESID 7 (G): C 173.853 173.853 172.623 1.230 RESID 7 (G): CA 45.347 45.347 44.709 0.638 RESID 7 (G): H 8.394 8.394 8.878 -0.484 RESID 8 (N): N 119.020 119.020 118.245 0.775 RESID 8 (N): HA 4.757 4.757 4.750 0.007 RESID 8 (N): C 175.389 175.389 173.497 1.892 RESID 8 (N): CA 53.231 53.231 52.455 0.776 RESID 8 (N): CB 38.959 38.959 40.531 -1.572 RESID 8 (N): H 8.308 8.308 8.333 -0.025 RESID 9 (V): N 120.281 120.281 120.287 -0.006 RESID 9 (V): HA 4.115 4.115 4.343 -0.228 RESID 9 (V): C 175.980 175.980 175.369 0.611 RESID 9 (V): CA 62.468 62.468 61.953 0.515 RESID 9 (V): CB 32.712 32.712 33.474 -0.762 RESID 9 (V): H 8.173 8.173 8.426 -0.253 RESID 10 (D): N 123.840 123.840 124.913 -1.073 RESID 10 (D): HA 4.624 4.624 4.878 -0.254 RESID 10 (D): C 176.599 176.599 175.371 1.228 RESID 10 (D): CA 54.390 54.390 53.714 0.676 RESID 10 (D): CB 41.343 41.343 42.326 -0.983 RESID 10 (D): H 8.418 8.418 8.443 -0.025 RESID 11 (S): N 117.003 117.003 115.107 1.896 RESID 11 (S): HA 4.395 4.395 4.923 -0.528 RESID 11 (S): C 174.834 174.834 172.669 2.165 RESID 11 (S): CA 58.886 58.886 57.568 1.318 RESID 11 (S): CB 63.740 63.740 64.419 -0.679 RESID 11 (S): H 8.312 8.312 8.575 -0.263 RESID 12 (N): N 120.512 120.512 118.776 1.736 RESID 12 (N): HA 4.685 4.685 4.807 -0.122 RESID 12 (N): C 175.646 175.646 174.041 1.605 RESID 12 (N): CA 53.793 53.793 52.514 1.278 RESID 12 (N): CB 38.630 38.630 39.189 -0.559 RESID 12 (N): H 8.511 8.511 8.374 0.137 RESID 13 (Q): N 120.057 120.057 118.748 1.309 RESID 13 (Q): HA 4.238 4.238 4.537 -0.299 RESID 13 (Q): C 175.988 175.988 174.671 1.317 RESID 13 (Q): CA 56.447 56.447 55.651 0.796 RESID 13 (Q): CB 29.137 29.137 30.501 -1.364 RESID 13 (Q): H 8.258 8.258 8.474 -0.216 RESID 14 (N): N 119.323 119.323 119.068 0.255 RESID 14 (N): HA 4.685 4.685 4.734 -0.049 RESID 14 (N): C 175.552 175.552 174.481 1.071 RESID 14 (N): CA 53.565 53.565 53.018 0.547 RESID 14 (N): CB 38.763 38.763 39.770 -1.007 RESID 14 (N): H 8.377 8.377 8.402 -0.025 RESID 15 (K): N 121.938 121.938 118.044 3.894 RESID 15 (K): HA 4.214 4.214 3.931 0.283 RESID 15 (K): C 176.933 176.933 175.457 1.476 RESID 15 (K): CA 57.235 57.235 56.657 0.578 RESID 15 (K): CB 32.753 32.753 30.450 2.303 RESID 15 (K): H 8.224 8.224 8.548 -0.324 RESID 16 (A): N 123.956 123.956 123.108 0.848 RESID 16 (A): HA 4.274 4.274 4.167 0.107 RESID 16 (A): C 178.593 178.593 177.696 0.897 RESID 16 (A): CA 53.442 53.442 52.154 1.288 RESID 16 (A): CB 18.863 18.863 19.750 -0.887 RESID 16 (A): H 8.292 8.292 8.220 0.072 RESID 17 (S): N 114.462 114.462 118.931 -4.469 RESID 17 (S): HA 4.365 4.365 4.237 0.128 RESID 17 (S): C 175.370 175.370 174.981 0.389 RESID 17 (S): CA 59.077 59.077 58.773 0.304 RESID 17 (S): CB 63.383 63.383 62.714 0.669 RESID 17 (S): H 8.200 8.200 8.304 -0.104 RESID 18 (M): N 121.999 121.999 122.216 -0.217 RESID 18 (M): HA 4.429 4.429 4.234 0.195 RESID 18 (M): C 176.829 176.829 176.926 -0.097 RESID 18 (M): CA 56.357 56.357 55.603 0.754 RESID 18 (M): CB 32.630 32.630 33.219 -0.590 RESID 18 (M): H 8.214 8.214 8.438 -0.224 RESID 19 (L): N 122.083 122.083 121.633 0.450 RESID 19 (L): HA 4.256 4.256 4.223 0.033 RESID 19 (L): C 177.774 177.774 176.393 1.381 RESID 19 (L): CA 56.111 56.111 55.291 0.820 RESID 19 (L): CB 42.041 42.041 41.767 0.274 RESID 19 (L): H 8.076 8.076 8.226 -0.150 RESID 20 (Q): N 120.123 120.123 127.136 -7.013 RESID 20 (Q): HA 4.207 4.207 4.512 -0.305 RESID 20 (Q): C 176.166 176.166 174.277 1.889 RESID 20 (Q): CA 56.409 56.409 55.103 1.306 RESID 20 (Q): CB 29.196 29.196 29.440 -0.244 RESID 20 (Q): H 8.174 8.174 8.585 -0.411 RESID 21 (A): N 124.216 124.216 127.331 -3.115 RESID 21 (A): HA 4.254 4.254 4.642 -0.388 RESID 21 (A): C 178.034 178.034 176.721 1.313 RESID 21 (A): CA 53.126 53.126 51.859 1.267 RESID 21 (A): CB 19.071 19.071 19.564 -0.494 RESID 21 (A): H 8.151 8.151 8.591 -0.441 RESID 22 (R): N 119.591 119.591 122.975 -3.384 RESID 22 (R): HA 4.308 4.308 4.610 -0.302 RESID 22 (R): C 176.750 176.750 174.773 1.977 RESID 22 (R): CA 56.427 56.427 56.249 0.178 RESID 22 (R): CB 30.616 30.616 30.346 0.270 RESID 22 (R): H 8.147 8.147 8.805 -0.658 RESID 23 (L): N 122.553 122.553 121.378 1.175 RESID 23 (L): HA 4.274 4.274 4.643 -0.369 RESID 23 (L): C 177.547 177.547 175.803 1.744 RESID 23 (L): CA 55.690 55.690 54.392 1.298 RESID 23 (L): CB 42.082 42.082 43.610 -1.528 RESID 23 (L): H 8.220 8.220 8.071 0.149 RESID 24 (N): N 118.666 118.666 123.066 -4.400 RESID 24 (N): HA 4.673 4.673 4.927 -0.254 RESID 24 (N): C 175.246 175.246 174.305 0.941 RESID 24 (N): CA 53.565 53.565 53.529 0.035 RESID 24 (N): CB 38.836 38.836 39.197 -0.361 RESID 24 (N): H 8.351 8.351 8.573 -0.222 RESID 25 (D): N 120.897 120.897 125.635 -4.738 RESID 25 (D): HA 4.576 4.576 4.703 -0.127 RESID 25 (D): C 176.732 176.732 175.547 1.185 RESID 25 (D): CA 54.706 54.706 53.787 0.919 RESID 25 (D): CB 41.219 41.219 41.132 0.087 RESID 25 (D): H 8.234 8.234 8.641 -0.407 RESID 26 (E): N 121.168 121.168 123.731 -2.563 RESID 26 (E): HA 4.214 4.214 4.550 -0.336 RESID 26 (E): C 176.857 176.857 175.504 1.353 RESID 26 (E): CA 57.247 57.247 55.880 1.367 RESID 26 (E): CB 29.959 29.959 30.065 -0.106 RESID 26 (E): H 8.368 8.368 8.396 -0.028 RESID 27 (A): N 124.100 124.100 126.453 -2.353 RESID 27 (A): HA 4.317 4.317 4.677 -0.360 RESID 27 (A): C 178.520 178.520 177.556 0.964 RESID 27 (A): CA 52.986 52.986 51.740 1.246 RESID 27 (A): CB 18.945 18.945 19.817 -0.872 RESID 27 (A): H 8.289 8.289 8.525 -0.236 RESID 28 (G): N 107.844 107.844 107.717 0.127 RESID 28 (G): C 175.019 175.019 174.848 0.171 RESID 28 (G): CA 45.628 45.628 44.632 0.996 RESID 28 (G): H 8.315 8.315 8.313 0.002 RESID 29 (G): N 108.754 108.754 109.285 -0.531 RESID 29 (G): C 174.659 174.659 175.251 -0.592 RESID 29 (G): CA 45.487 45.487 45.805 -0.318 RESID 29 (G): H 8.266 8.266 8.213 0.053 RESID 30 (T): N 114.068 114.068 115.439 -1.371 RESID 30 (T): HA 4.301 4.301 4.342 -0.041 RESID 30 (T): C 174.789 174.789 174.295 0.494 RESID 30 (T): CA 62.327 62.327 61.550 0.777 RESID 30 (T): CB 69.553 69.553 69.281 0.272 RESID 30 (T): H 8.111 8.111 7.977 0.134 RESID 31 (R): N 123.536 123.536 125.413 -1.877 RESID 31 (R): HA 4.299 4.299 4.628 -0.329 RESID 31 (R): C 176.125 176.125 175.140 0.985 RESID 31 (R): CA 56.462 56.462 55.368 1.094 RESID 31 (R): CB 30.657 30.657 30.340 0.317 RESID 31 (R): H 8.343 8.343 8.606 -0.263 RESID 32 (L): N 122.865 122.865 124.511 -1.646 RESID 32 (L): HA 4.319 4.319 4.570 -0.251 RESID 32 (L): C 177.036 177.036 176.944 0.092 RESID 32 (L): CA 55.233 55.233 53.949 1.284 RESID 32 (L): CB 42.264 42.264 42.978 -0.714 RESID 32 (L): H 8.203 8.203 8.456 -0.253 RESID 33 (L): N 123.054 123.054 123.673 -0.619 RESID 33 (L): HA 4.336 4.336 4.582 -0.246 RESID 33 (L): C 177.022 177.022 176.036 0.986 RESID 33 (L): CA 55.069 55.069 54.645 0.424 RESID 33 (L): CB 42.288 42.288 41.353 0.935 RESID 33 (L): H 8.150 8.150 8.438 -0.288 RESID 34 (R): N 122.226 122.226 123.829 -1.603 RESID 34 (R): HA 4.337 4.337 4.573 -0.236 RESID 34 (R): C 175.950 175.950 174.544 1.406 RESID 34 (R): CA 55.918 55.918 55.548 0.370 RESID 34 (R): CB 30.781 30.781 32.640 -1.859 RESID 34 (R): H 8.248 8.248 8.281 -0.033 RESID 35 (V): N 121.294 121.294 118.976 2.318 RESID 35 (V): HA 4.041 4.041 4.320 -0.279 RESID 35 (V): C 175.709 175.709 175.878 -0.169 RESID 35 (V): CA 62.240 62.240 62.128 0.112 RESID 35 (V): CB 32.753 32.753 32.310 0.443 RESID 35 (V): H 8.107 8.107 8.208 -0.101 RESID 36 (H): N 123.522 123.522 126.357 -2.835 RESID 36 (H): HA 4.598 4.598 4.628 -0.030 RESID 36 (H): C 174.825 174.825 174.255 0.570 RESID 36 (H): CA 56.111 56.111 55.514 0.597 RESID 36 (H): CB 30.944 30.944 29.469 1.475 RESID 36 (H): H 8.410 8.410 8.755 -0.345 RESID 37 (H): HA 4.600 4.600 4.688 -0.088 RESID 37 (H): C 175.173 175.173 175.237 -0.064 RESID 37 (H): CA 56.217 56.217 55.839 0.378 RESID 37 (H): CB 31.027 31.027 30.240 0.787 RESID 38 (E): N 122.826 122.826 122.962 -0.136 RESID 38 (E): HA 4.255 4.255 4.094 0.161 RESID 38 (E): C 176.483 176.483 174.902 1.581 RESID 38 (E): CA 56.919 56.919 56.960 -0.041 RESID 38 (E): CB 30.328 30.328 28.564 1.764 RESID 38 (E): H 8.569 8.569 8.963 -0.394 RESID 39 (S): N 116.398 116.398 114.775 1.623 RESID 39 (S): HA 4.454 4.454 4.543 -0.089 RESID 39 (S): C 174.497 174.497 174.399 0.098 RESID 39 (S): CA 58.552 58.552 57.929 0.623 RESID 39 (S): CB 64.028 64.028 65.019 -0.991 RESID 39 (S): H 8.444 8.444 7.950 0.494 RESID 40 (D): N 122.831 122.831 119.768 3.063 RESID 40 (D): HA 4.672 4.672 4.437 0.235 RESID 40 (D): C 176.783 176.783 174.733 2.050 RESID 40 (D): CA 54.759 54.759 55.169 -0.410 RESID 40 (D): CB 41.014 41.014 40.563 0.451 RESID 40 (D): H 8.469 8.469 8.686 -0.217 RESID 41 (T): N 113.679 113.679 115.609 -1.930 RESID 41 (T): HA 4.181 4.181 4.557 -0.376 RESID 41 (T): C 175.314 175.314 174.355 0.959 RESID 41 (T): CA 62.819 62.819 61.563 1.256 RESID 41 (T): CB 69.576 69.576 69.931 -0.355 RESID 41 (T): H 8.066 8.066 8.075 -0.009 RESID 42 (E): N 122.776 122.776 127.215 -4.439 RESID 42 (E): HA 4.208 4.208 4.362 -0.154 RESID 42 (E): C 177.129 177.129 177.158 -0.029 RESID 42 (E): CA 57.322 57.322 56.095 1.227 RESID 42 (E): CB 30.000 30.000 30.272 -0.272 RESID 42 (E): H 8.343 8.343 8.670 -0.327 RESID 43 (E): N 121.898 121.898 123.902 -2.004 RESID 43 (E): HA 4.211 4.211 4.163 0.048 RESID 43 (E): C 177.313 177.313 178.733 -1.420 RESID 43 (E): CA 57.453 57.453 60.169 -2.716 RESID 43 (E): CB 29.959 29.959 29.515 0.444 RESID 43 (E): H 8.397 8.397 9.026 -0.629 RESID 44 (R): N 121.336 121.336 118.376 2.960 RESID 44 (R): HA 4.226 4.226 4.087 0.140 RESID 44 (R): C 178.048 178.048 178.878 -0.830 RESID 44 (R): CA 57.779 57.779 58.928 -1.149 RESID 44 (R): CB 30.366 30.366 29.631 0.735 RESID 44 (R): H 8.401 8.401 8.579 -0.178 RESID 45 (G): N 109.098 109.098 105.812 3.286 RESID 45 (G): C 175.522 175.522 175.592 -0.070 RESID 45 (G): CA 46.400 46.400 45.814 0.586 RESID 45 (G): H 8.536 8.536 8.132 0.404 RESID 46 (F): N 121.592 121.592 124.249 -2.657 RESID 46 (F): HA 4.417 4.417 4.176 0.241 RESID 46 (F): C 177.561 177.561 177.269 0.292 RESID 46 (F): CA 60.080 60.080 61.042 -0.962 RESID 46 (F): CB 38.911 38.911 38.933 -0.022 RESID 46 (F): H 8.071 8.071 8.594 -0.523 RESID 47 (L): N 121.344 121.344 118.380 2.964 RESID 47 (L): HA 4.042 4.042 3.195 0.847 RESID 47 (L): C 179.621 179.621 178.639 0.982 RESID 47 (L): CA 57.460 57.460 57.770 -0.310 RESID 47 (L): CB 41.637 41.637 41.369 0.268 RESID 47 (L): H 8.215 8.215 8.050 0.165 RESID 48 (E): N 121.986 121.986 118.580 3.406 RESID 48 (E): HA 3.988 3.988 3.639 0.349 RESID 48 (E): C 177.573 177.573 178.372 -0.799 RESID 48 (E): CA 59.307 59.307 59.181 0.126 RESID 48 (E): CB 29.648 29.648 28.942 0.706 RESID 48 (E): H 8.225 8.225 7.877 0.348 RESID 49 (K): N 118.759 118.759 117.807 0.952 RESID 49 (K): HA 3.243 3.243 3.208 0.035 RESID 49 (K): C 177.659 177.659 178.516 -0.857 RESID 49 (K): CA 59.886 59.886 59.463 0.423 RESID 49 (K): CB 32.302 32.302 32.117 0.185 RESID 49 (K): H 7.790 7.790 8.094 -0.304 RESID 50 (A): N 120.023 120.023 120.972 -0.949 RESID 50 (A): HA 3.959 3.959 3.859 0.100 RESID 50 (A): C 180.486 180.486 179.239 1.247 RESID 50 (A): CA 54.882 54.882 54.820 0.062 RESID 50 (A): CB 17.877 17.877 17.613 0.264 RESID 50 (A): H 7.798 7.798 7.746 0.052 RESID 51 (A): N 121.955 121.955 121.302 0.653 RESID 51 (A): HA 4.113 4.113 3.870 0.243 RESID 51 (A): C 180.762 180.762 179.525 1.237 RESID 51 (A): CA 55.111 55.111 55.031 0.080 RESID 51 (A): CB 18.041 18.041 18.007 0.034 RESID 51 (A): H 7.809 7.809 7.432 0.377 RESID 52 (V): N 120.415 120.415 118.836 1.579 RESID 52 (V): HA 3.650 3.650 3.596 0.054 RESID 52 (V): C 178.567 178.567 178.281 0.286 RESID 52 (V): CA 67.227 67.227 67.531 -0.304 RESID 52 (V): CB 31.110 31.110 31.014 0.096 RESID 52 (V): H 7.944 7.944 7.658 0.286 RESID 53 (K): N 119.231 119.231 118.792 0.439 RESID 53 (K): HA 3.564 3.564 3.717 -0.153 RESID 53 (K): C 178.546 178.546 179.086 -0.540 RESID 53 (K): CA 60.720 60.720 58.977 1.743 RESID 53 (K): CB 32.251 32.251 31.609 0.642 RESID 53 (K): H 8.132 8.132 7.888 0.244 RESID 54 (K): N 119.514 119.514 119.255 0.259 RESID 54 (K): HA 3.993 3.993 3.970 0.023 RESID 54 (K): C 179.987 179.987 179.118 0.869 RESID 54 (K): CA 60.237 60.237 59.356 0.881 RESID 54 (K): CB 32.483 32.483 32.169 0.314 RESID 54 (K): H 7.956 7.956 8.246 -0.290 RESID 55 (M): N 119.732 119.732 117.224 2.508 RESID 55 (M): HA 4.251 4.251 4.079 0.172 RESID 55 (M): C 177.536 177.536 178.502 -0.966 RESID 55 (M): CA 58.396 58.396 58.081 0.315 RESID 55 (M): CB 34.228 34.228 31.762 2.466 RESID 55 (M): H 7.816 7.816 8.218 -0.402 RESID 56 (A): N 122.295 122.295 122.385 -0.090 RESID 56 (A): HA 4.152 4.152 4.112 0.040 RESID 56 (A): C 179.615 179.615 179.539 0.076 RESID 56 (A): CA 55.338 55.338 55.376 -0.038 RESID 56 (A): CB 19.106 19.106 18.082 1.024 RESID 56 (A): H 8.724 8.724 8.143 0.581 RESID 57 (K): N 117.704 117.704 119.387 -1.683 RESID 57 (K): HA 4.084 4.084 3.979 0.105 RESID 57 (K): C 179.358 179.358 179.009 0.349 RESID 57 (K): CA 59.974 59.974 59.881 0.093 RESID 57 (K): CB 32.501 32.501 32.257 0.244 RESID 57 (K): H 8.444 8.444 7.717 0.727 RESID 58 (A): N 122.736 122.736 120.806 1.930 RESID 58 (A): HA 4.171 4.171 3.920 0.251 RESID 58 (A): C 180.708 180.708 179.486 1.222 RESID 58 (A): CA 55.111 55.111 55.185 -0.074 RESID 58 (A): CB 17.548 17.548 18.206 -0.658 RESID 58 (A): H 7.701 7.701 7.441 0.260 RESID 59 (I): N 117.672 117.672 118.731 -1.059 RESID 59 (I): HA 3.673 3.673 3.829 -0.156 RESID 59 (I): C 177.728 177.728 178.253 -0.525 RESID 59 (I): CA 63.978 63.978 64.705 -0.727 RESID 59 (I): CB 37.813 37.813 37.944 -0.131 RESID 59 (I): H 7.547 7.547 7.687 -0.140 RESID 60 (M): N 117.653 117.653 116.675 0.978 RESID 60 (M): HA 4.098 4.098 3.905 0.193 RESID 60 (M): C 178.085 178.085 178.083 0.002 RESID 60 (M): CA 58.060 58.060 58.619 -0.559 RESID 60 (M): CB 32.178 32.178 32.503 -0.325 RESID 60 (M): H 7.718 7.718 7.655 0.063 RESID 61 (A): N 118.874 118.874 120.172 -1.298 RESID 61 (A): HA 4.274 4.274 4.212 0.062 RESID 61 (A): C 177.758 177.758 178.288 -0.530 RESID 61 (A): CA 53.442 53.442 53.415 0.027 RESID 61 (A): CB 19.068 19.068 19.148 -0.080 RESID 61 (A): H 7.513 7.513 7.415 0.098 RESID 62 (D): N 115.735 115.735 117.729 -1.994 RESID 62 (D): HA 4.933 4.933 5.172 -0.239 RESID 62 (D): C 172.960 172.960 174.325 -1.365 RESID 62 (D): CA 51.124 51.124 51.708 -0.584 RESID 62 (D): CB 41.384 41.384 42.984 -1.600 RESID 62 (D): H 7.615 7.615 7.955 -0.340 RESID 63 (P): HA 4.446 4.446 4.352 0.094 RESID 63 (P): C 179.157 179.157 178.410 0.747 RESID 63 (P): CA 64.399 64.399 65.341 -0.942 RESID 63 (P): CB 32.260 32.260 32.261 -0.002 RESID 64 (N): N 115.566 115.566 117.315 -1.749 RESID 64 (N): HA 4.552 4.552 4.323 0.229 RESID 64 (N): C 176.867 176.867 177.129 -0.262 RESID 64 (N): CA 55.321 55.321 56.528 -1.207 RESID 64 (N): CB 37.901 37.901 38.044 -0.143 RESID 64 (N): H 8.094 8.094 8.703 -0.609 RESID 65 (K): N 118.691 118.691 118.687 0.004 RESID 65 (K): HA 4.178 4.178 3.934 0.244 RESID 65 (K): C 175.844 175.844 178.088 -2.244 RESID 65 (K): CA 56.234 56.234 58.450 -2.216 RESID 65 (K): CB 32.877 32.877 31.874 1.003 RESID 65 (K): H 8.185 8.185 7.716 0.469 RESID 66 (A): N 120.147 120.147 123.058 -2.911 RESID 66 (A): HA 3.042 3.042 3.242 -0.200 RESID 66 (A): C 176.697 176.697 178.920 -2.223 RESID 66 (A): CA 55.812 55.812 55.245 0.568 RESID 66 (A): CB 18.234 18.234 17.963 0.271 RESID 66 (A): H 7.233 7.233 8.306 -1.073 RESID 67 (D): N 114.524 114.524 118.627 -4.103 RESID 67 (D): HA 4.173 4.173 4.384 -0.211 RESID 67 (D): C 178.071 178.071 178.865 -0.794 RESID 67 (D): CA 58.368 58.368 57.696 0.672 RESID 67 (D): CB 40.644 40.644 40.150 0.494 RESID 67 (D): H 8.114 8.114 7.955 0.159 RESID 68 (E): N 117.486 117.486 119.156 -1.670 RESID 68 (E): HA 3.893 3.893 3.941 -0.048 RESID 68 (E): C 178.885 178.885 178.919 -0.034 RESID 68 (E): CA 58.745 58.745 59.059 -0.314 RESID 68 (E): CB 29.661 29.661 29.490 0.171 RESID 68 (E): H 7.846 7.846 7.270 0.576 RESID 69 (V): N 120.957 120.957 120.440 0.517 RESID 69 (V): HA 3.046 3.046 3.162 -0.116 RESID 69 (V): C 176.618 176.618 177.889 -1.271 RESID 69 (V): CA 66.453 66.453 65.702 0.751 RESID 69 (V): CB 31.039 31.039 30.241 0.798 RESID 69 (V): H 7.325 7.325 8.268 -0.943 RESID 70 (Y): N 117.638 117.638 117.501 0.137 RESID 70 (Y): HA 4.175 4.175 4.076 0.099 RESID 70 (Y): C 178.493 178.493 178.171 0.322 RESID 70 (Y): CA 57.481 57.481 60.740 -3.259 RESID 70 (Y): CB 33.863 33.863 36.453 -2.590 RESID 70 (Y): H 8.483 8.483 7.770 0.713 RESID 71 (K): N 117.283 117.283 117.649 -0.366 RESID 71 (K): HA 4.214 4.214 4.156 0.058 RESID 71 (K): C 178.790 178.790 179.200 -0.410 RESID 71 (K): CA 59.793 59.793 59.459 0.334 RESID 71 (K): CB 32.507 32.507 32.161 0.346 RESID 71 (K): H 7.754 7.754 7.574 0.180 RESID 72 (K): N 120.053 120.053 120.549 -0.496 RESID 72 (K): HA 4.141 4.141 3.976 0.165 RESID 72 (K): C 180.399 180.399 178.962 1.437 RESID 72 (K): CA 59.728 59.728 59.454 0.274 RESID 72 (K): CB 32.014 32.014 32.157 -0.143 RESID 72 (K): H 7.386 7.386 7.744 -0.358 RESID 73 (W): N 121.910 121.910 120.174 1.736 RESID 73 (W): HA 4.513 4.513 4.472 0.041 RESID 73 (W): C 177.981 177.981 179.088 -1.107 RESID 73 (W): CA 57.915 57.915 60.541 -2.626 RESID 73 (W): CB 29.562 29.562 28.193 1.369 RESID 73 (W): H 8.659 8.659 8.280 0.379 RESID 74 (A): N 123.471 123.471 121.131 2.340 RESID 74 (A): HA 4.492 4.492 4.178 0.314 RESID 74 (A): C 182.881 182.881 179.751 3.130 RESID 74 (A): CA 55.349 55.349 55.100 0.249 RESID 74 (A): CB 18.392 18.392 18.535 -0.143 RESID 74 (A): H 9.137 9.137 8.155 0.982 RESID 75 (D): N 121.896 121.896 118.223 3.673 RESID 75 (D): HA 4.464 4.464 4.344 0.120 RESID 75 (D): C 178.714 178.714 178.911 -0.197 RESID 75 (D): CA 57.094 57.094 56.772 0.322 RESID 75 (D): CB 40.585 40.585 40.536 0.049 RESID 75 (D): H 8.804 8.804 7.836 0.968 RESID 76 (K): N 118.966 118.966 117.263 1.703 RESID 76 (K): HA 4.029 4.029 4.063 -0.034 RESID 76 (K): C 176.868 176.868 177.640 -0.772 RESID 76 (K): CA 56.497 56.497 56.952 -0.455 RESID 76 (K): CB 31.685 31.685 32.841 -1.156 RESID 76 (K): H 7.630 7.630 7.846 -0.216 RESID 77 (G): N 107.310 107.310 105.638 1.672 RESID 77 (G): C 175.407 175.407 173.521 1.886 RESID 77 (G): CA 45.189 45.189 44.709 0.480 RESID 77 (G): H 7.901 7.901 7.464 0.437 RESID 78 (Y): N 117.917 117.917 119.506 -1.589 RESID 78 (Y): HA 5.292 5.292 5.115 0.177 RESID 78 (Y): C 178.422 178.422 175.299 3.123 RESID 78 (Y): CA 55.545 55.545 55.392 0.153 RESID 78 (Y): CB 36.781 36.781 40.993 -4.212 RESID 78 (Y): H 7.506 7.506 7.742 -0.236 RESID 79 (T): N 119.420 119.420 113.043 6.377 RESID 79 (T): HA 4.518 4.518 4.832 -0.314 RESID 79 (T): C 175.648 175.648 175.186 0.462 RESID 79 (T): CA 60.027 60.027 60.359 -0.332 RESID 79 (T): CB 71.622 71.622 70.464 1.158 RESID 79 (T): H 8.957 8.957 8.350 0.607 RESID 80 (L): N 119.655 119.655 123.785 -4.130 RESID 80 (L): HA 4.180 4.180 4.047 0.133 RESID 80 (L): C 180.085 180.085 178.620 1.465 RESID 80 (L): CA 58.913 58.913 58.688 0.225 RESID 80 (L): CB 39.653 39.653 41.801 -2.148 RESID 80 (L): H 9.005 9.005 8.942 0.063 RESID 81 (T): N 115.259 115.259 112.999 2.260 RESID 81 (T): HA 3.939 3.939 3.920 0.019 RESID 81 (T): C 177.000 177.000 176.762 0.238 RESID 81 (T): CA 66.349 66.349 66.267 0.082 RESID 81 (T): CB 68.591 68.591 68.030 0.561 RESID 81 (T): H 8.135 8.135 8.295 -0.160 RESID 82 (Q): N 121.304 121.304 120.032 1.272 RESID 82 (Q): HA 3.653 3.653 3.706 -0.053 RESID 82 (Q): C 178.354 178.354 177.785 0.569 RESID 82 (Q): CA 58.640 58.640 58.151 0.489 RESID 82 (Q): CB 28.914 28.914 28.516 0.398 RESID 82 (Q): H 7.641 7.641 7.724 -0.083 RESID 83 (M): N 117.464 117.464 119.539 -2.075 RESID 83 (M): HA 4.425 4.425 3.862 0.563 RESID 83 (M): C 177.906 177.906 178.261 -0.355 RESID 83 (M): CA 55.462 55.462 57.949 -2.487 RESID 83 (M): CB 29.014 29.014 32.032 -3.018 RESID 83 (M): H 8.665 8.665 8.365 0.300 RESID 84 (S): N 114.879 114.879 114.141 0.738 RESID 84 (S): HA 3.689 3.689 3.968 -0.279 RESID 84 (S): C 176.666 176.666 175.719 0.947 RESID 84 (S): CA 61.347 61.347 61.999 -0.652 RESID 84 (S): CB 62.356 62.356 63.008 -0.652 RESID 84 (S): H 8.607 8.607 8.274 0.333 RESID 85 (N): N 117.904 117.904 116.406 1.498 RESID 85 (N): HA 4.415 4.415 4.360 0.055 RESID 85 (N): C 177.997 177.997 177.876 0.121 RESID 85 (N): CA 55.953 55.953 55.562 0.391 RESID 85 (N): CB 38.260 38.260 38.155 0.105 RESID 85 (N): H 7.204 7.204 7.630 -0.426 RESID 86 (F): N 118.316 118.316 118.433 -0.117 RESID 86 (F): HA 4.428 4.428 4.325 0.103 RESID 86 (F): C 177.478 177.478 176.155 1.323 RESID 86 (F): CA 58.394 58.394 59.498 -1.104 RESID 86 (F): CB 38.835 38.835 39.099 -0.264 RESID 86 (F): H 8.367 8.367 7.382 0.985 RESID 87 (L): N 112.533 112.533 115.510 -2.977 RESID 87 (L): HA 4.100 4.100 4.233 -0.133 RESID 87 (L): C 176.474 176.474 176.654 -0.180 RESID 87 (L): CA 54.549 54.549 53.819 0.730 RESID 87 (L): CB 41.371 41.371 39.958 1.413 RESID 87 (L): H 7.778 7.778 8.006 -0.228 RESID 88 (K): N 119.798 119.798 119.252 0.546 RESID 88 (K): HA 4.248 4.248 4.276 -0.028 RESID 88 (K): C 176.594 176.594 176.046 0.548 RESID 88 (K): CA 57.674 57.674 55.143 2.531 RESID 88 (K): CB 32.671 32.671 30.497 2.174 RESID 88 (K): H 7.328 7.328 7.711 -0.383 RESID 89 (S): N 117.937 117.937 117.959 -0.022 RESID 89 (S): HA 4.785 4.785 4.375 0.410 RESID 89 (S): CA 57.375 57.375 59.006 -1.631 RESID 89 (S): CB 64.838 64.838 62.627 2.211 RESID 89 (S): H 8.197 8.197 7.810 0.387 RESID 90 (K): HA 4.154 4.154 4.092 0.062 RESID 90 (K): C 177.472 177.472 175.832 1.640 RESID 90 (K): CA 58.394 58.394 57.579 0.815 RESID 90 (K): CB 31.767 31.767 31.718 0.049 RESID 90 (K): H 7.981 7.981 8.249 -0.268 RESID 91 (T): N 113.435 113.435 116.154 -2.719 RESID 91 (T): HA 4.342 4.342 4.453 -0.111 RESID 91 (T): C 174.236 174.236 174.537 -0.301 RESID 91 (T): CA 61.203 61.203 61.265 -0.062 RESID 91 (T): CB 69.254 69.254 70.409 -1.155 RESID 91 (T): H 7.942 7.942 7.676 0.266 RESID 92 (A): N 129.685 129.685 125.947 3.738 RESID 92 (A): HA 4.178 4.178 4.373 -0.195 RESID 92 (A): C 178.710 178.710 176.657 2.053 RESID 92 (A): CA 53.583 53.583 51.800 1.782 RESID 92 (A): CB 18.081 18.081 16.918 1.163 RESID 92 (A): H 8.603 8.603 8.813 -0.210 RESID 93 (G): N 109.919 109.919 106.860 3.059 RESID 93 (G): C 176.310 176.310 173.460 2.850 RESID 93 (G): CA 45.505 45.505 44.900 0.605 RESID 93 (G): H 8.823 8.823 7.621 1.202 RESID 94 (K): N 120.949 120.949 124.262 -3.313 RESID 94 (K): HA 3.792 3.792 4.339 -0.547 RESID 94 (K): C 177.630 177.630 175.898 1.732 RESID 94 (K): CA 59.606 59.606 56.172 3.434 RESID 94 (K): CB 33.246 33.246 33.636 -0.390 RESID 94 (K): H 7.501 7.501 8.186 -0.685 RESID 95 (Y): N 113.034 113.034 119.035 -6.001 RESID 95 (Y): HA 5.047 5.047 4.914 0.133 RESID 95 (Y): C 176.649 176.649 176.400 0.249 RESID 95 (Y): CA 56.936 56.936 56.551 0.385 RESID 95 (Y): CB 39.000 39.000 37.685 1.315 RESID 95 (Y): H 8.670 8.670 8.380 0.290 RESID 96 (D): N 123.097 123.097 122.289 0.808 RESID 96 (D): HA 4.329 4.329 4.494 -0.165 RESID 96 (D): C 178.087 178.087 178.309 -0.222 RESID 96 (D): CA 58.619 58.619 57.773 0.847 RESID 96 (D): CB 39.570 39.570 40.843 -1.273 RESID 96 (D): H 7.756 7.756 8.658 -0.902 RESID 97 (R): N 118.384 118.384 119.102 -0.718 RESID 97 (R): HA 4.262 4.262 4.216 0.046 RESID 97 (R): C 179.927 179.927 178.519 1.408 RESID 97 (R): CA 59.746 59.746 59.162 0.584 RESID 97 (R): CB 29.794 29.794 30.236 -0.442 RESID 97 (R): H 8.897 8.897 8.631 0.266 RESID 98 (V): N 119.642 119.642 119.480 0.162 RESID 98 (V): HA 3.938 3.938 3.944 -0.006 RESID 98 (V): C 179.630 179.630 178.584 1.046 RESID 98 (V): CA 65.804 65.804 65.954 -0.150 RESID 98 (V): CB 32.054 32.054 32.019 0.035 RESID 98 (V): H 7.578 7.578 7.842 -0.264 RESID 99 (Y): N 122.432 122.432 119.808 2.624 RESID 99 (Y): HA 3.934 3.934 4.107 -0.173 RESID 99 (Y): C 176.400 176.400 177.666 -1.266 RESID 99 (Y): CA 62.906 62.906 61.877 1.029 RESID 99 (Y): CB 38.322 38.322 38.426 -0.104 RESID 99 (Y): H 8.635 8.635 7.918 0.717 RESID 100 (N): N 117.211 117.211 117.516 -0.305 RESID 100 (N): HA 4.286 4.286 4.233 0.053 RESID 100 (N): C 178.488 178.488 177.727 0.761 RESID 100 (N): CA 55.856 55.856 56.610 -0.754 RESID 100 (N): CB 37.849 37.849 38.273 -0.424 RESID 100 (N): H 9.024 9.024 8.217 0.807 RESID 101 (G): N 105.413 105.413 107.544 -2.131 RESID 101 (G): C 175.833 175.833 175.695 0.138 RESID 101 (G): CA 47.032 47.032 47.124 -0.092 RESID 101 (G): H 7.908 7.908 7.853 0.055 RESID 102 (Y): N 126.373 126.373 123.478 2.895 RESID 102 (Y): HA 3.467 3.467 3.658 -0.191 RESID 102 (Y): C 176.016 176.016 177.898 -1.882 RESID 102 (Y): CA 59.553 59.553 60.696 -1.143 RESID 102 (Y): CB 37.890 37.890 38.176 -0.286 RESID 102 (Y): H 7.581 7.581 7.369 0.212 RESID 103 (V): N 117.870 117.870 117.282 0.588 RESID 103 (V): HA 3.142 3.142 3.220 -0.078 RESID 103 (V): C 178.786 178.786 177.952 0.834 RESID 103 (V): CA 66.577 66.577 66.856 -0.279 RESID 103 (V): CB 31.747 31.747 31.283 0.464 RESID 103 (V): H 7.510 7.510 7.802 -0.292 RESID 104 (I): N 116.770 116.770 118.349 -1.579 RESID 104 (I): HA 3.692 3.692 3.594 0.099 RESID 104 (I): C 178.703 178.703 177.590 1.113 RESID 104 (I): CA 63.837 63.837 64.424 -0.587 RESID 104 (I): CB 37.932 37.932 37.496 0.436 RESID 104 (I): H 7.056 7.056 7.470 -0.414 RESID 105 (H): N 121.324 121.324 119.139 2.185 RESID 105 (H): HA 3.952 3.952 4.108 -0.156 RESID 105 (H): C 176.974 176.974 177.826 -0.852 RESID 105 (H): CA 60.150 60.150 59.538 0.612 RESID 105 (H): CB 30.524 30.524 29.552 0.972 RESID 105 (H): H 7.864 7.864 7.958 -0.094 RESID 106 (L): N 115.126 115.126 118.852 -3.726 RESID 106 (L): HA 3.835 3.835 4.208 -0.373 RESID 106 (L): C 177.315 177.315 178.153 -0.838 RESID 106 (L): CA 55.707 55.707 56.837 -1.130 RESID 106 (L): CB 42.041 42.041 41.941 0.100 RESID 106 (L): H 7.517 7.517 7.915 -0.398 RESID 107 (D): N 119.221 119.221 119.508 -0.287 RESID 107 (D): HA 4.501 4.501 4.311 0.190 RESID 107 (D): C 175.224 175.224 177.047 -1.823 RESID 107 (D): CA 54.618 54.618 55.969 -1.351 RESID 107 (D): CB 40.765 40.765 41.037 -0.272 RESID 107 (D): H 7.512 7.512 7.522 -0.010 N HA C CA CB H RESID 7 (G): 0.950 ----- 1.230 0.638 ----- -0.484 RESID 8 (N): 0.775 0.007 1.892 0.776 -1.572 -0.025 RESID 9 (V): -0.006 -0.228 0.611 0.515 -0.762 -0.253 RESID 10 (D): -1.073 -0.254 1.228 0.676 -0.983 -0.025 RESID 11 (S): 1.896 -0.528 2.165 1.318 -0.679 -0.263 RESID 12 (N): 1.736 -0.122 1.605 1.278 -0.559 0.137 RESID 13 (Q): 1.309 -0.299 1.317 0.796 -1.364 -0.216 RESID 14 (N): 0.255 -0.049 1.071 0.547 -1.007 -0.025 RESID 15 (K): 3.894 0.283 1.476 0.578 2.303 -0.324 RESID 16 (A): 0.848 0.107 0.897 1.288 -0.887 0.072 RESID 17 (S): -4.469 0.128 0.389 0.304 0.669 -0.104 RESID 18 (M): -0.217 0.195 -0.097 0.754 -0.590 -0.224 RESID 19 (L): 0.450 0.033 1.381 0.820 0.274 -0.150 RESID 20 (Q): -7.013 -0.305 1.889 1.306 -0.244 -0.411 RESID 21 (A): -3.115 -0.388 1.313 1.267 -0.494 -0.441 RESID 22 (R): -3.384 -0.302 1.977 0.178 0.270 -0.658 RESID 23 (L): 1.175 -0.369 1.744 1.298 -1.528 0.149 RESID 24 (N): -4.400 -0.254 0.941 0.035 -0.361 -0.222 RESID 25 (D): -4.738 -0.127 1.185 0.919 0.087 -0.407 RESID 26 (E): -2.563 -0.336 1.353 1.367 -0.106 -0.028 RESID 27 (A): -2.353 -0.360 0.964 1.246 -0.872 -0.236 RESID 28 (G): 0.127 ----- 0.171 0.996 ----- 0.002 RESID 29 (G): -0.531 ----- -0.592 -0.318 ----- 0.053 RESID 30 (T): -1.371 -0.041 0.494 0.777 0.272 0.134 RESID 31 (R): -1.877 -0.329 0.985 1.094 0.317 -0.263 RESID 32 (L): -1.646 -0.251 0.092 1.284 -0.714 -0.253 RESID 33 (L): -0.619 -0.246 0.986 0.424 0.935 -0.288 RESID 34 (R): -1.603 -0.236 1.406 0.370 -1.859 -0.033 RESID 35 (V): 2.318 -0.279 -0.169 0.112 0.443 -0.101 RESID 36 (H): -2.835 -0.030 0.570 0.597 1.475 -0.345 RESID 37 (H): ----- -0.088 -0.064 0.378 0.787 ----- RESID 38 (E): -0.136 0.161 1.581 -0.041 1.764 -0.394 RESID 39 (S): 1.623 -0.089 0.098 0.623 -0.991 0.494 RESID 40 (D): 3.063 0.235 2.050 -0.410 0.451 -0.217 RESID 41 (T): -1.930 -0.376 0.959 1.256 -0.355 -0.009 RESID 42 (E): -4.439 -0.154 -0.029 1.227 -0.272 -0.327 RESID 43 (E): -2.004 0.048 -1.420 -2.716 0.444 -0.629 RESID 44 (R): 2.960 0.140 -0.830 -1.149 0.735 -0.178 RESID 45 (G): 3.286 ----- -0.070 0.586 ----- 0.404 RESID 46 (F): -2.657 0.241 0.292 -0.962 -0.022 -0.523 RESID 47 (L): 2.964 0.847 0.982 -0.310 0.268 0.165 RESID 48 (E): 3.406 0.349 -0.799 0.126 0.706 0.348 RESID 49 (K): 0.952 0.035 -0.857 0.423 0.185 -0.304 RESID 50 (A): -0.949 0.100 1.247 0.062 0.264 0.052 RESID 51 (A): 0.653 0.243 1.237 0.080 0.034 0.377 RESID 52 (V): 1.579 0.054 0.286 -0.304 0.096 0.286 RESID 53 (K): 0.439 -0.153 -0.540 1.743 0.642 0.244 RESID 54 (K): 0.259 0.023 0.869 0.881 0.314 -0.290 RESID 55 (M): 2.508 0.172 -0.966 0.315 2.466 -0.402 RESID 56 (A): -0.090 0.040 0.076 -0.038 1.024 0.581 RESID 57 (K): -1.683 0.105 0.349 0.093 0.244 0.727 RESID 58 (A): 1.930 0.251 1.222 -0.074 -0.658 0.260 RESID 59 (I): -1.059 -0.156 -0.525 -0.727 -0.131 -0.140 RESID 60 (M): 0.978 0.193 0.002 -0.559 -0.325 0.063 RESID 61 (A): -1.298 0.062 -0.530 0.027 -0.080 0.098 RESID 62 (D): -1.994 -0.239 -1.365 -0.584 -1.600 -0.340 RESID 63 (P): ----- 0.094 0.747 -0.942 -0.002 ----- RESID 64 (N): -1.749 0.229 -0.262 -1.207 -0.143 -0.609 RESID 65 (K): 0.004 0.244 -2.244 -2.216 1.003 0.469 RESID 66 (A): -2.911 -0.200 -2.223 0.568 0.271 -1.073 RESID 67 (D): -4.103 -0.211 -0.794 0.672 0.494 0.159 RESID 68 (E): -1.670 -0.048 -0.034 -0.314 0.171 0.576 RESID 69 (V): 0.517 -0.116 -1.271 0.751 0.798 -0.943 RESID 70 (Y): 0.137 0.099 0.322 -3.259 -2.590 0.713 RESID 71 (K): -0.366 0.058 -0.410 0.334 0.346 0.180 RESID 72 (K): -0.496 0.165 1.437 0.274 -0.143 -0.358 RESID 73 (W): 1.736 0.041 -1.107 -2.626 1.369 0.379 RESID 74 (A): 2.340 0.314 3.130 0.249 -0.143 0.982 RESID 75 (D): 3.673 0.120 -0.197 0.322 0.049 0.968 RESID 76 (K): 1.703 -0.034 -0.772 -0.455 -1.156 -0.216 RESID 77 (G): 1.672 ----- 1.886 0.480 ----- 0.437 RESID 78 (Y): -1.589 0.177 3.123 0.153 -4.212 -0.236 RESID 79 (T): 6.377 -0.314 0.462 -0.332 1.158 0.607 RESID 80 (L): -4.130 0.133 1.465 0.225 -2.148 0.063 RESID 81 (T): 2.260 0.019 0.238 0.082 0.561 -0.160 RESID 82 (Q): 1.272 -0.053 0.569 0.489 0.398 -0.083 RESID 83 (M): -2.075 0.563 -0.355 -2.487 -3.018 0.300 RESID 84 (S): 0.738 -0.279 0.947 -0.652 -0.652 0.333 RESID 85 (N): 1.498 0.055 0.121 0.391 0.105 -0.426 RESID 86 (F): -0.117 0.103 1.323 -1.104 -0.264 0.985 RESID 87 (L): -2.977 -0.133 -0.180 0.730 1.413 -0.228 RESID 88 (K): 0.546 -0.028 0.548 2.531 2.174 -0.383 RESID 89 (S): -0.022 0.410 ----- -1.631 2.211 0.387 RESID 90 (K): ----- 0.062 1.640 0.815 0.049 -0.268 RESID 91 (T): -2.719 -0.111 -0.301 -0.062 -1.155 0.266 RESID 92 (A): 3.738 -0.195 2.053 1.782 1.163 -0.210 RESID 93 (G): 3.059 ----- 2.850 0.605 ----- 1.202 RESID 94 (K): -3.313 -0.547 1.732 3.434 -0.390 -0.685 RESID 95 (Y): -6.001 0.133 0.249 0.385 1.315 0.290 RESID 96 (D): 0.808 -0.165 -0.222 0.847 -1.273 -0.902 RESID 97 (R): -0.718 0.046 1.408 0.584 -0.442 0.266 RESID 98 (V): 0.162 -0.006 1.046 -0.150 0.035 -0.264 RESID 99 (Y): 2.624 -0.173 -1.266 1.029 -0.104 0.717 RESID 100 (N): -0.305 0.053 0.761 -0.754 -0.424 0.807 RESID 101 (G): -2.131 ----- 0.138 -0.092 ----- 0.055 RESID 102 (Y): 2.895 -0.191 -1.882 -1.143 -0.286 0.212 RESID 103 (V): 0.588 -0.078 0.834 -0.279 0.464 -0.292 RESID 104 (I): -1.579 0.099 1.113 -0.587 0.436 -0.414 RESID 105 (H): 2.185 -0.156 -0.852 0.612 0.972 -0.094 RESID 106 (L): -3.726 -0.373 -0.838 -1.130 0.100 -0.398 RESID 107 (D): -0.287 0.190 -1.823 -1.351 -0.272 -0.010 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 98 Average Difference: 0.226 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 109 Average Difference: 0.012 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 101 Average Difference: -0.484 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 102 Average Difference: -0.194 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 95 Average Difference: 0.047 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 99 Average Difference: 0.018 +/- 0.431 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.115 -0.635 RESID 6 (S): C 174.995 174.995 173.202 1.793 RESID 6 (S): CA 58.675 58.675 57.625 1.050 RESID 6 (S): CB 63.822 63.822 64.012 -0.190 RESID 7 (G): N 110.458 110.458 108.379 2.079 RESID 7 (G): C 173.853 173.853 172.642 1.211 RESID 7 (G): CA 45.347 45.347 44.309 1.038 RESID 7 (G): H 8.394 8.394 9.221 -0.827 RESID 8 (N): N 119.020 119.020 116.469 2.551 RESID 8 (N): HA 4.757 4.757 5.230 -0.473 RESID 8 (N): C 175.389 175.389 173.457 1.932 RESID 8 (N): CA 53.231 53.231 52.521 0.710 RESID 8 (N): CB 38.959 38.959 41.206 -2.247 RESID 8 (N): H 8.308 8.308 9.078 -0.770 RESID 9 (V): N 120.281 120.281 120.512 -0.231 RESID 9 (V): HA 4.115 4.115 4.326 -0.211 RESID 9 (V): C 175.980 175.980 173.992 1.988 RESID 9 (V): CA 62.468 62.468 62.979 -0.511 RESID 9 (V): CB 32.712 32.712 33.464 -0.752 RESID 9 (V): H 8.173 8.173 8.525 -0.352 RESID 10 (D): N 123.840 123.840 122.909 0.931 RESID 10 (D): HA 4.624 4.624 4.904 -0.280 RESID 10 (D): C 176.599 176.599 174.607 1.992 RESID 10 (D): CA 54.390 54.390 53.967 0.423 RESID 10 (D): CB 41.343 41.343 42.077 -0.734 RESID 10 (D): H 8.418 8.418 8.315 0.103 RESID 11 (S): N 117.003 117.003 115.408 1.595 RESID 11 (S): HA 4.395 4.395 5.036 -0.641 RESID 11 (S): C 174.834 174.834 172.524 2.310 RESID 11 (S): CA 58.886 58.886 57.428 1.458 RESID 11 (S): CB 63.740 63.740 66.696 -2.956 RESID 11 (S): H 8.312 8.312 8.552 -0.240 RESID 12 (N): N 120.512 120.512 118.498 2.014 RESID 12 (N): HA 4.685 4.685 4.892 -0.207 RESID 12 (N): C 175.646 175.646 173.479 2.167 RESID 12 (N): CA 53.793 53.793 53.108 0.685 RESID 12 (N): CB 38.630 38.630 40.251 -1.621 RESID 12 (N): H 8.511 8.511 8.559 -0.048 RESID 13 (Q): N 120.057 120.057 120.063 -0.006 RESID 13 (Q): HA 4.238 4.238 4.941 -0.703 RESID 13 (Q): C 175.988 175.988 174.220 1.768 RESID 13 (Q): CA 56.447 56.447 54.813 1.634 RESID 13 (Q): CB 29.137 29.137 31.274 -2.137 RESID 13 (Q): H 8.258 8.258 8.543 -0.285 RESID 14 (N): N 119.323 119.323 119.287 0.036 RESID 14 (N): HA 4.685 4.685 4.875 -0.190 RESID 14 (N): C 175.552 175.552 173.808 1.744 RESID 14 (N): CA 53.565 53.565 52.851 0.714 RESID 14 (N): CB 38.763 38.763 39.288 -0.525 RESID 14 (N): H 8.377 8.377 8.718 -0.341 RESID 15 (K): N 121.938 121.938 120.053 1.885 RESID 15 (K): HA 4.214 4.214 4.592 -0.378 RESID 15 (K): C 176.933 176.933 175.564 1.369 RESID 15 (K): CA 57.235 57.235 55.378 1.857 RESID 15 (K): CB 32.753 32.753 33.298 -0.546 RESID 15 (K): H 8.224 8.224 8.148 0.076 RESID 16 (A): N 123.956 123.956 123.042 0.914 RESID 16 (A): HA 4.274 4.274 4.610 -0.336 RESID 16 (A): C 178.593 178.593 177.387 1.206 RESID 16 (A): CA 53.442 53.442 51.591 1.851 RESID 16 (A): CB 18.863 18.863 19.676 -0.813 RESID 16 (A): H 8.292 8.292 8.211 0.081 RESID 17 (S): N 114.462 114.462 119.184 -4.722 RESID 17 (S): HA 4.365 4.365 4.569 -0.204 RESID 17 (S): C 175.370 175.370 174.735 0.635 RESID 17 (S): CA 59.077 59.077 57.763 1.314 RESID 17 (S): CB 63.383 63.383 63.487 -0.104 RESID 17 (S): H 8.200 8.200 8.575 -0.375 RESID 18 (M): N 121.999 121.999 126.272 -4.273 RESID 18 (M): HA 4.429 4.429 4.169 0.260 RESID 18 (M): C 176.829 176.829 176.695 0.134 RESID 18 (M): CA 56.357 56.357 57.047 -0.690 RESID 18 (M): CB 32.630 32.630 32.910 -0.280 RESID 18 (M): H 8.214 8.214 8.449 -0.235 RESID 19 (L): N 122.083 122.083 119.706 2.377 RESID 19 (L): HA 4.256 4.256 4.415 -0.159 RESID 19 (L): C 177.774 177.774 175.518 2.256 RESID 19 (L): CA 56.111 56.111 54.864 1.247 RESID 19 (L): CB 42.041 42.041 42.899 -0.858 RESID 19 (L): H 8.076 8.076 7.539 0.537 RESID 20 (Q): N 120.123 120.123 122.199 -2.076 RESID 20 (Q): HA 4.207 4.207 4.532 -0.325 RESID 20 (Q): C 176.166 176.166 174.822 1.344 RESID 20 (Q): CA 56.409 56.409 55.265 1.144 RESID 20 (Q): CB 29.196 29.196 29.527 -0.331 RESID 20 (Q): H 8.174 8.174 8.562 -0.388 RESID 21 (A): N 124.216 124.216 128.214 -3.998 RESID 21 (A): HA 4.254 4.254 4.475 -0.221 RESID 21 (A): C 178.034 178.034 176.440 1.594 RESID 21 (A): CA 53.126 53.126 52.946 0.180 RESID 21 (A): CB 19.071 19.071 20.500 -1.429 RESID 21 (A): H 8.151 8.151 8.426 -0.275 RESID 22 (R): N 119.591 119.591 123.473 -3.882 RESID 22 (R): HA 4.308 4.308 4.593 -0.285 RESID 22 (R): C 176.750 176.750 175.475 1.275 RESID 22 (R): CA 56.427 56.427 55.616 0.811 RESID 22 (R): CB 30.616 30.616 30.133 0.483 RESID 22 (R): H 8.147 8.147 8.629 -0.482 RESID 23 (L): N 122.553 122.553 122.724 -0.171 RESID 23 (L): HA 4.274 4.274 4.169 0.105 RESID 23 (L): C 177.547 177.547 177.275 0.272 RESID 23 (L): CA 55.690 55.690 56.117 -0.427 RESID 23 (L): CB 42.082 42.082 41.937 0.145 RESID 23 (L): H 8.220 8.220 8.476 -0.256 RESID 24 (N): N 118.666 118.666 116.111 2.555 RESID 24 (N): HA 4.673 4.673 4.786 -0.113 RESID 24 (N): C 175.246 175.246 174.108 1.138 RESID 24 (N): CA 53.565 53.565 52.539 1.026 RESID 24 (N): CB 38.836 38.836 40.517 -1.681 RESID 24 (N): H 8.351 8.351 8.125 0.226 RESID 25 (D): N 120.897 120.897 119.700 1.197 RESID 25 (D): HA 4.576 4.576 4.780 -0.204 RESID 25 (D): C 176.732 176.732 175.784 0.948 RESID 25 (D): CA 54.706 54.706 53.737 0.969 RESID 25 (D): CB 41.219 41.219 42.459 -1.240 RESID 25 (D): H 8.234 8.234 8.415 -0.181 RESID 26 (E): N 121.168 121.168 121.197 -0.029 RESID 26 (E): HA 4.214 4.214 4.458 -0.244 RESID 26 (E): C 176.857 176.857 177.006 -0.149 RESID 26 (E): CA 57.247 57.247 55.755 1.492 RESID 26 (E): CB 29.959 29.959 29.945 0.014 RESID 26 (E): H 8.368 8.368 8.555 -0.187 RESID 27 (A): N 124.100 124.100 129.338 -5.238 RESID 27 (A): HA 4.317 4.317 4.185 0.132 RESID 27 (A): C 178.520 178.520 177.715 0.805 RESID 27 (A): CA 52.986 52.986 53.577 -0.591 RESID 27 (A): CB 18.945 18.945 19.194 -0.249 RESID 27 (A): H 8.289 8.289 8.697 -0.408 RESID 28 (G): N 107.844 107.844 106.640 1.204 RESID 28 (G): C 175.019 175.019 175.302 -0.283 RESID 28 (G): CA 45.628 45.628 45.158 0.470 RESID 28 (G): H 8.315 8.315 7.872 0.443 RESID 29 (G): N 108.754 108.754 109.526 -0.772 RESID 29 (G): C 174.659 174.659 174.098 0.561 RESID 29 (G): CA 45.487 45.487 45.022 0.465 RESID 29 (G): H 8.266 8.266 8.594 -0.328 RESID 30 (T): N 114.068 114.068 115.326 -1.258 RESID 30 (T): HA 4.301 4.301 4.421 -0.120 RESID 30 (T): C 174.789 174.789 173.588 1.201 RESID 30 (T): CA 62.327 62.327 61.936 0.391 RESID 30 (T): CB 69.553 69.553 69.021 0.532 RESID 30 (T): H 8.111 8.111 7.951 0.160 RESID 31 (R): N 123.536 123.536 128.244 -4.708 RESID 31 (R): HA 4.299 4.299 4.631 -0.332 RESID 31 (R): C 176.125 176.125 175.567 0.558 RESID 31 (R): CA 56.462 56.462 55.827 0.635 RESID 31 (R): CB 30.657 30.657 30.536 0.121 RESID 31 (R): H 8.343 8.343 8.603 -0.260 RESID 32 (L): N 122.865 122.865 127.783 -4.918 RESID 32 (L): HA 4.319 4.319 4.589 -0.270 RESID 32 (L): C 177.036 177.036 175.970 1.066 RESID 32 (L): CA 55.233 55.233 54.044 1.189 RESID 32 (L): CB 42.264 42.264 41.909 0.355 RESID 32 (L): H 8.203 8.203 8.739 -0.536 RESID 33 (L): N 123.054 123.054 124.865 -1.811 RESID 33 (L): HA 4.336 4.336 4.538 -0.202 RESID 33 (L): C 177.022 177.022 176.669 0.353 RESID 33 (L): CA 55.069 55.069 54.007 1.062 RESID 33 (L): CB 42.288 42.288 42.483 -0.195 RESID 33 (L): H 8.150 8.150 8.239 -0.089 RESID 34 (R): N 122.226 122.226 124.899 -2.673 RESID 34 (R): HA 4.337 4.337 4.274 0.063 RESID 34 (R): C 175.950 175.950 175.980 -0.030 RESID 34 (R): CA 55.918 55.918 55.343 0.575 RESID 34 (R): CB 30.781 30.781 30.137 0.644 RESID 34 (R): H 8.248 8.248 8.441 -0.193 RESID 35 (V): N 121.294 121.294 121.895 -0.601 RESID 35 (V): HA 4.041 4.041 4.160 -0.119 RESID 35 (V): C 175.709 175.709 176.270 -0.561 RESID 35 (V): CA 62.240 62.240 62.968 -0.728 RESID 35 (V): CB 32.753 32.753 32.215 0.538 RESID 35 (V): H 8.107 8.107 8.197 -0.090 RESID 36 (H): N 123.522 123.522 123.856 -0.334 RESID 36 (H): HA 4.598 4.598 4.452 0.146 RESID 36 (H): C 174.825 174.825 176.051 -1.226 RESID 36 (H): CA 56.111 56.111 57.128 -1.017 RESID 36 (H): CB 30.944 30.944 30.020 0.924 RESID 36 (H): H 8.410 8.410 8.633 -0.223 RESID 37 (H): HA 4.600 4.600 4.343 0.257 RESID 37 (H): C 175.173 175.173 174.020 1.153 RESID 37 (H): CA 56.217 56.217 56.038 0.179 RESID 37 (H): CB 31.027 31.027 28.585 2.442 RESID 38 (E): N 122.826 122.826 118.602 4.224 RESID 38 (E): HA 4.255 4.255 4.166 0.089 RESID 38 (E): C 176.483 176.483 176.003 0.480 RESID 38 (E): CA 56.919 56.919 57.934 -1.015 RESID 38 (E): CB 30.328 30.328 30.125 0.203 RESID 38 (E): H 8.569 8.569 8.264 0.305 RESID 39 (S): N 116.398 116.398 119.666 -3.268 RESID 39 (S): HA 4.454 4.454 4.331 0.123 RESID 39 (S): C 174.497 174.497 174.494 0.003 RESID 39 (S): CA 58.552 58.552 59.360 -0.808 RESID 39 (S): CB 64.028 64.028 63.601 0.427 RESID 39 (S): H 8.444 8.444 8.469 -0.025 RESID 40 (D): N 122.831 122.831 119.975 2.856 RESID 40 (D): HA 4.672 4.672 4.394 0.278 RESID 40 (D): C 176.783 176.783 174.875 1.908 RESID 40 (D): CA 54.759 54.759 54.890 -0.131 RESID 40 (D): CB 41.014 41.014 40.134 0.880 RESID 40 (D): H 8.469 8.469 8.418 0.051 RESID 41 (T): N 113.679 113.679 113.789 -0.110 RESID 41 (T): HA 4.181 4.181 4.225 -0.044 RESID 41 (T): C 175.314 175.314 174.452 0.862 RESID 41 (T): CA 62.819 62.819 61.532 1.287 RESID 41 (T): CB 69.576 69.576 68.658 0.918 RESID 41 (T): H 8.066 8.066 7.793 0.273 RESID 42 (E): N 122.776 122.776 126.651 -3.875 RESID 42 (E): HA 4.208 4.208 4.210 -0.002 RESID 42 (E): C 177.129 177.129 175.744 1.385 RESID 42 (E): CA 57.322 57.322 56.817 0.505 RESID 42 (E): CB 30.000 30.000 30.756 -0.756 RESID 42 (E): H 8.343 8.343 8.458 -0.115 RESID 43 (E): N 121.898 121.898 125.893 -3.995 RESID 43 (E): HA 4.211 4.211 4.523 -0.312 RESID 43 (E): C 177.313 177.313 176.375 0.938 RESID 43 (E): CA 57.453 57.453 57.152 0.301 RESID 43 (E): CB 29.959 29.959 30.247 -0.288 RESID 43 (E): H 8.397 8.397 8.630 -0.233 RESID 44 (R): N 121.336 121.336 121.169 0.167 RESID 44 (R): HA 4.226 4.226 4.057 0.169 RESID 44 (R): C 178.048 178.048 177.610 0.438 RESID 44 (R): CA 57.779 57.779 57.644 0.135 RESID 44 (R): CB 30.366 30.366 29.429 0.937 RESID 44 (R): H 8.401 8.401 8.666 -0.265 RESID 45 (G): N 109.098 109.098 114.104 -5.006 RESID 45 (G): C 175.522 175.522 175.495 0.027 RESID 45 (G): CA 46.400 46.400 46.421 -0.021 RESID 45 (G): H 8.536 8.536 8.744 -0.208 RESID 46 (F): N 121.592 121.592 123.510 -1.918 RESID 46 (F): HA 4.417 4.417 4.224 0.193 RESID 46 (F): C 177.561 177.561 176.235 1.326 RESID 46 (F): CA 60.080 60.080 61.298 -1.218 RESID 46 (F): CB 38.911 38.911 39.110 -0.199 RESID 46 (F): H 8.071 8.071 7.743 0.328 RESID 47 (L): N 121.344 121.344 119.099 2.245 RESID 47 (L): HA 4.042 4.042 3.406 0.636 RESID 47 (L): C 179.621 179.621 178.453 1.168 RESID 47 (L): CA 57.460 57.460 58.011 -0.551 RESID 47 (L): CB 41.637 41.637 41.622 0.015 RESID 47 (L): H 8.215 8.215 7.928 0.287 RESID 48 (E): N 121.986 121.986 119.065 2.921 RESID 48 (E): HA 3.988 3.988 3.632 0.356 RESID 48 (E): C 177.573 177.573 178.033 -0.460 RESID 48 (E): CA 59.307 59.307 59.632 -0.325 RESID 48 (E): CB 29.648 29.648 29.300 0.348 RESID 48 (E): H 8.225 8.225 8.239 -0.014 RESID 49 (K): N 118.759 118.759 118.643 0.116 RESID 49 (K): HA 3.243 3.243 3.441 -0.198 RESID 49 (K): C 177.659 177.659 178.548 -0.889 RESID 49 (K): CA 59.886 59.886 58.916 0.970 RESID 49 (K): CB 32.302 32.302 32.267 0.035 RESID 49 (K): H 7.790 7.790 7.562 0.228 RESID 50 (A): N 120.023 120.023 120.991 -0.968 RESID 50 (A): HA 3.959 3.959 3.839 0.120 RESID 50 (A): C 180.486 180.486 179.314 1.172 RESID 50 (A): CA 54.882 54.882 54.810 0.072 RESID 50 (A): CB 17.877 17.877 17.756 0.121 RESID 50 (A): H 7.798 7.798 7.330 0.468 RESID 51 (A): N 121.955 121.955 121.479 0.476 RESID 51 (A): HA 4.113 4.113 3.862 0.251 RESID 51 (A): C 180.762 180.762 179.422 1.340 RESID 51 (A): CA 55.111 55.111 55.042 0.069 RESID 51 (A): CB 18.041 18.041 18.014 0.027 RESID 51 (A): H 7.809 7.809 7.843 -0.034 RESID 52 (V): N 120.415 120.415 118.494 1.921 RESID 52 (V): HA 3.650 3.650 3.618 0.032 RESID 52 (V): C 178.567 178.567 178.329 0.238 RESID 52 (V): CA 67.227 67.227 66.832 0.395 RESID 52 (V): CB 31.110 31.110 31.046 0.065 RESID 52 (V): H 7.944 7.944 7.475 0.469 RESID 53 (K): N 119.231 119.231 118.866 0.365 RESID 53 (K): HA 3.564 3.564 3.814 -0.250 RESID 53 (K): C 178.546 178.546 178.704 -0.158 RESID 53 (K): CA 60.720 60.720 59.104 1.616 RESID 53 (K): CB 32.251 32.251 31.932 0.319 RESID 53 (K): H 8.132 8.132 7.600 0.532 RESID 54 (K): N 119.514 119.514 120.707 -1.193 RESID 54 (K): HA 3.993 3.993 3.943 0.050 RESID 54 (K): C 179.987 179.987 179.134 0.853 RESID 54 (K): CA 60.237 60.237 59.275 0.962 RESID 54 (K): CB 32.483 32.483 32.152 0.331 RESID 54 (K): H 7.956 7.956 8.051 -0.095 RESID 55 (M): N 119.732 119.732 117.540 2.192 RESID 55 (M): HA 4.251 4.251 3.919 0.332 RESID 55 (M): C 177.536 177.536 178.286 -0.750 RESID 55 (M): CA 58.396 58.396 59.023 -0.627 RESID 55 (M): CB 34.228 34.228 32.218 2.010 RESID 55 (M): H 7.816 7.816 7.997 -0.181 RESID 56 (A): N 122.295 122.295 122.086 0.209 RESID 56 (A): HA 4.152 4.152 3.996 0.156 RESID 56 (A): C 179.615 179.615 179.415 0.200 RESID 56 (A): CA 55.338 55.338 55.335 0.003 RESID 56 (A): CB 19.106 19.106 17.888 1.218 RESID 56 (A): H 8.724 8.724 7.750 0.974 RESID 57 (K): N 117.704 117.704 119.135 -1.431 RESID 57 (K): HA 4.084 4.084 3.969 0.115 RESID 57 (K): C 179.358 179.358 178.915 0.443 RESID 57 (K): CA 59.974 59.974 59.669 0.305 RESID 57 (K): CB 32.501 32.501 32.341 0.160 RESID 57 (K): H 8.444 8.444 8.027 0.417 RESID 58 (A): N 122.736 122.736 121.257 1.479 RESID 58 (A): HA 4.171 4.171 3.994 0.177 RESID 58 (A): C 180.708 180.708 179.736 0.972 RESID 58 (A): CA 55.111 55.111 54.988 0.123 RESID 58 (A): CB 17.548 17.548 18.346 -0.798 RESID 58 (A): H 7.701 7.701 7.573 0.128 RESID 59 (I): N 117.672 117.672 119.069 -1.397 RESID 59 (I): HA 3.673 3.673 3.924 -0.251 RESID 59 (I): C 177.728 177.728 178.098 -0.370 RESID 59 (I): CA 63.978 63.978 64.856 -0.878 RESID 59 (I): CB 37.813 37.813 37.921 -0.108 RESID 59 (I): H 7.547 7.547 7.670 -0.123 RESID 60 (M): N 117.653 117.653 116.502 1.151 RESID 60 (M): HA 4.098 4.098 4.162 -0.064 RESID 60 (M): C 178.085 178.085 177.905 0.180 RESID 60 (M): CA 58.060 58.060 58.180 -0.120 RESID 60 (M): CB 32.178 32.178 32.106 0.072 RESID 60 (M): H 7.718 7.718 8.291 -0.573 RESID 61 (A): N 118.874 118.874 119.541 -0.667 RESID 61 (A): HA 4.274 4.274 4.392 -0.118 RESID 61 (A): C 177.758 177.758 178.162 -0.404 RESID 61 (A): CA 53.442 53.442 52.526 0.916 RESID 61 (A): CB 19.068 19.068 20.082 -1.014 RESID 61 (A): H 7.513 7.513 7.657 -0.144 RESID 62 (D): N 115.735 115.735 119.170 -3.435 RESID 62 (D): HA 4.933 4.933 5.148 -0.215 RESID 62 (D): C 172.960 172.960 175.174 -2.214 RESID 62 (D): CA 51.124 51.124 51.345 -0.221 RESID 62 (D): CB 41.384 41.384 41.450 -0.066 RESID 62 (D): H 7.615 7.615 8.075 -0.460 RESID 63 (P): HA 4.446 4.446 4.372 0.074 RESID 63 (P): C 179.157 179.157 177.505 1.652 RESID 63 (P): CA 64.399 64.399 64.601 -0.202 RESID 63 (P): CB 32.260 32.260 32.347 -0.087 RESID 64 (N): N 115.566 115.566 114.885 0.681 RESID 64 (N): HA 4.552 4.552 4.529 0.023 RESID 64 (N): C 176.867 176.867 177.042 -0.175 RESID 64 (N): CA 55.321 55.321 55.660 -0.339 RESID 64 (N): CB 37.901 37.901 37.930 -0.029 RESID 64 (N): H 8.094 8.094 8.588 -0.494 RESID 65 (K): N 118.691 118.691 120.372 -1.681 RESID 65 (K): HA 4.178 4.178 4.068 0.110 RESID 65 (K): C 175.844 175.844 177.912 -2.068 RESID 65 (K): CA 56.234 56.234 57.942 -1.708 RESID 65 (K): CB 32.877 32.877 32.185 0.692 RESID 65 (K): H 8.185 8.185 7.486 0.699 RESID 66 (A): N 120.147 120.147 122.064 -1.917 RESID 66 (A): HA 3.042 3.042 3.333 -0.291 RESID 66 (A): C 176.697 176.697 178.614 -1.917 RESID 66 (A): CA 55.812 55.812 55.415 0.397 RESID 66 (A): CB 18.234 18.234 17.610 0.623 RESID 66 (A): H 7.233 7.233 7.593 -0.360 RESID 67 (D): N 114.524 114.524 118.077 -3.553 RESID 67 (D): HA 4.173 4.173 4.429 -0.256 RESID 67 (D): C 178.071 178.071 178.614 -0.543 RESID 67 (D): CA 58.368 58.368 57.557 0.811 RESID 67 (D): CB 40.644 40.644 39.970 0.674 RESID 67 (D): H 8.114 8.114 8.444 -0.330 RESID 68 (E): N 117.486 117.486 119.276 -1.790 RESID 68 (E): HA 3.893 3.893 3.999 -0.106 RESID 68 (E): C 178.885 178.885 178.988 -0.103 RESID 68 (E): CA 58.745 58.745 58.744 0.001 RESID 68 (E): CB 29.661 29.661 29.158 0.503 RESID 68 (E): H 7.846 7.846 7.754 0.092 RESID 69 (V): N 120.957 120.957 120.516 0.441 RESID 69 (V): HA 3.046 3.046 3.206 -0.160 RESID 69 (V): C 176.618 176.618 177.944 -1.326 RESID 69 (V): CA 66.453 66.453 65.454 0.999 RESID 69 (V): CB 31.039 31.039 30.296 0.743 RESID 69 (V): H 7.325 7.325 7.613 -0.288 RESID 70 (Y): N 117.638 117.638 117.119 0.519 RESID 70 (Y): HA 4.175 4.175 4.038 0.137 RESID 70 (Y): C 178.493 178.493 178.047 0.446 RESID 70 (Y): CA 57.481 57.481 60.983 -3.502 RESID 70 (Y): CB 33.863 33.863 36.642 -2.779 RESID 70 (Y): H 8.483 8.483 8.023 0.460 RESID 71 (K): N 117.283 117.283 118.055 -0.772 RESID 71 (K): HA 4.214 4.214 3.930 0.284 RESID 71 (K): C 178.790 178.790 178.968 -0.178 RESID 71 (K): CA 59.793 59.793 59.283 0.510 RESID 71 (K): CB 32.507 32.507 31.916 0.591 RESID 71 (K): H 7.754 7.754 7.808 -0.054 RESID 72 (K): N 120.053 120.053 120.569 -0.516 RESID 72 (K): HA 4.141 4.141 3.940 0.201 RESID 72 (K): C 180.399 180.399 178.953 1.446 RESID 72 (K): CA 59.728 59.728 59.451 0.277 RESID 72 (K): CB 32.014 32.014 32.111 -0.097 RESID 72 (K): H 7.386 7.386 7.340 0.046 RESID 73 (W): N 121.910 121.910 120.111 1.799 RESID 73 (W): HA 4.513 4.513 4.369 0.144 RESID 73 (W): C 177.981 177.981 179.004 -1.023 RESID 73 (W): CA 57.915 57.915 60.413 -2.498 RESID 73 (W): CB 29.562 29.562 27.996 1.566 RESID 73 (W): H 8.659 8.659 8.056 0.603 RESID 74 (A): N 123.471 123.471 119.614 3.857 RESID 74 (A): HA 4.492 4.492 4.248 0.244 RESID 74 (A): C 182.881 182.881 179.752 3.129 RESID 74 (A): CA 55.349 55.349 54.932 0.417 RESID 74 (A): CB 18.392 18.392 18.474 -0.083 RESID 74 (A): H 9.137 9.137 8.034 1.103 RESID 75 (D): N 121.896 121.896 117.266 4.630 RESID 75 (D): HA 4.464 4.464 4.401 0.063 RESID 75 (D): C 178.714 178.714 178.337 0.377 RESID 75 (D): CA 57.094 57.094 56.679 0.415 RESID 75 (D): CB 40.585 40.585 41.009 -0.424 RESID 75 (D): H 8.804 8.804 7.984 0.821 RESID 76 (K): N 118.966 118.966 116.675 2.291 RESID 76 (K): HA 4.029 4.029 3.981 0.048 RESID 76 (K): C 176.868 176.868 177.951 -1.083 RESID 76 (K): CA 56.497 56.497 57.079 -0.582 RESID 76 (K): CB 31.685 31.685 32.656 -0.970 RESID 76 (K): H 7.630 7.630 8.120 -0.490 RESID 77 (G): N 107.310 107.310 106.807 0.503 RESID 77 (G): C 175.407 175.407 174.030 1.377 RESID 77 (G): CA 45.189 45.189 44.779 0.410 RESID 77 (G): H 7.901 7.901 7.666 0.235 RESID 78 (Y): N 117.917 117.917 120.135 -2.218 RESID 78 (Y): HA 5.292 5.292 4.899 0.393 RESID 78 (Y): C 178.422 178.422 175.131 3.291 RESID 78 (Y): CA 55.545 55.545 56.018 -0.473 RESID 78 (Y): CB 36.781 36.781 40.495 -3.715 RESID 78 (Y): H 7.506 7.506 7.466 0.040 RESID 79 (T): N 119.420 119.420 113.583 5.837 RESID 79 (T): HA 4.518 4.518 4.830 -0.312 RESID 79 (T): C 175.648 175.648 175.442 0.206 RESID 79 (T): CA 60.027 60.027 60.050 -0.022 RESID 79 (T): CB 71.622 71.622 70.414 1.208 RESID 79 (T): H 8.957 8.957 8.370 0.587 RESID 80 (L): N 119.655 119.655 125.012 -5.357 RESID 80 (L): HA 4.180 4.180 4.099 0.081 RESID 80 (L): C 180.085 180.085 178.628 1.457 RESID 80 (L): CA 58.913 58.913 58.912 0.001 RESID 80 (L): CB 39.653 39.653 42.084 -2.431 RESID 80 (L): H 9.005 9.005 8.974 0.031 RESID 81 (T): N 115.259 115.259 114.174 1.085 RESID 81 (T): HA 3.939 3.939 3.807 0.132 RESID 81 (T): C 177.000 177.000 176.852 0.148 RESID 81 (T): CA 66.349 66.349 66.719 -0.370 RESID 81 (T): CB 68.591 68.591 68.449 0.142 RESID 81 (T): H 8.135 8.135 7.840 0.295 RESID 82 (Q): N 121.304 121.304 119.444 1.860 RESID 82 (Q): HA 3.653 3.653 3.587 0.066 RESID 82 (Q): C 178.354 178.354 177.829 0.525 RESID 82 (Q): CA 58.640 58.640 58.606 0.034 RESID 82 (Q): CB 28.914 28.914 28.245 0.669 RESID 82 (Q): H 7.641 7.641 7.641 0.000 RESID 83 (M): N 117.464 117.464 119.844 -2.380 RESID 83 (M): HA 4.425 4.425 3.862 0.563 RESID 83 (M): C 177.906 177.906 177.847 0.059 RESID 83 (M): CA 55.462 55.462 58.217 -2.755 RESID 83 (M): CB 29.014 29.014 32.168 -3.154 RESID 83 (M): H 8.665 8.665 8.509 0.156 RESID 84 (S): N 114.879 114.879 115.041 -0.162 RESID 84 (S): HA 3.689 3.689 3.591 0.098 RESID 84 (S): C 176.666 176.666 176.380 0.286 RESID 84 (S): CA 61.347 61.347 62.135 -0.788 RESID 84 (S): CB 62.356 62.356 61.820 0.536 RESID 84 (S): H 8.607 8.607 8.486 0.121 RESID 85 (N): N 117.904 117.904 120.859 -2.955 RESID 85 (N): HA 4.415 4.415 4.289 0.126 RESID 85 (N): C 177.997 177.997 177.177 0.820 RESID 85 (N): CA 55.953 55.953 55.829 0.124 RESID 85 (N): CB 38.260 38.260 37.789 0.471 RESID 85 (N): H 7.204 7.204 7.161 0.043 RESID 86 (F): N 118.316 118.316 117.600 0.716 RESID 86 (F): HA 4.428 4.428 4.120 0.308 RESID 86 (F): C 177.478 177.478 177.229 0.249 RESID 86 (F): CA 58.394 58.394 60.231 -1.837 RESID 86 (F): CB 38.835 38.835 38.249 0.586 RESID 86 (F): H 8.367 8.367 7.579 0.788 RESID 87 (L): N 112.533 112.533 117.341 -4.808 RESID 87 (L): HA 4.100 4.100 3.811 0.289 RESID 87 (L): C 176.474 176.474 177.923 -1.449 RESID 87 (L): CA 54.549 54.549 56.670 -2.121 RESID 87 (L): CB 41.371 41.371 41.766 -0.395 RESID 87 (L): H 7.778 7.778 7.953 -0.175 RESID 88 (K): N 119.798 119.798 119.622 0.176 RESID 88 (K): HA 4.248 4.248 4.056 0.192 RESID 88 (K): C 176.594 176.594 175.962 0.632 RESID 88 (K): CA 57.674 57.674 57.205 0.470 RESID 88 (K): CB 32.671 32.671 32.076 0.595 RESID 88 (K): H 7.328 7.328 8.050 -0.723 RESID 89 (S): N 117.937 117.937 119.010 -1.073 RESID 89 (S): HA 4.785 4.785 4.548 0.237 RESID 89 (S): CA 57.375 57.375 57.221 0.154 RESID 89 (S): CB 64.838 64.838 63.166 1.672 RESID 89 (S): H 8.197 8.197 8.571 -0.374 RESID 90 (K): HA 4.154 4.154 4.051 0.103 RESID 90 (K): C 177.472 177.472 175.007 2.465 RESID 90 (K): CA 58.394 58.394 57.073 1.321 RESID 90 (K): CB 31.767 31.767 30.169 1.598 RESID 90 (K): H 7.981 7.981 8.263 -0.282 RESID 91 (T): N 113.435 113.435 113.044 0.391 RESID 91 (T): HA 4.342 4.342 4.535 -0.193 RESID 91 (T): C 174.236 174.236 174.812 -0.576 RESID 91 (T): CA 61.203 61.203 60.861 0.342 RESID 91 (T): CB 69.254 69.254 70.414 -1.160 RESID 91 (T): H 7.942 7.942 7.513 0.429 RESID 92 (A): N 129.685 129.685 127.548 2.137 RESID 92 (A): HA 4.178 4.178 4.200 -0.022 RESID 92 (A): C 178.710 178.710 178.109 0.601 RESID 92 (A): CA 53.583 53.583 53.644 -0.061 RESID 92 (A): CB 18.081 18.081 18.999 -0.918 RESID 92 (A): H 8.603 8.603 8.526 0.077 RESID 93 (G): N 109.919 109.919 106.465 3.454 RESID 93 (G): C 176.310 176.310 173.486 2.824 RESID 93 (G): CA 45.505 45.505 45.016 0.489 RESID 93 (G): H 8.823 8.823 7.980 0.843 RESID 94 (K): N 120.949 120.949 125.605 -4.656 RESID 94 (K): HA 3.792 3.792 4.225 -0.433 RESID 94 (K): C 177.630 177.630 176.527 1.103 RESID 94 (K): CA 59.606 59.606 56.464 3.142 RESID 94 (K): CB 33.246 33.246 33.078 0.168 RESID 94 (K): H 7.501 7.501 8.432 -0.931 RESID 95 (Y): N 113.034 113.034 118.066 -5.032 RESID 95 (Y): HA 5.047 5.047 4.902 0.145 RESID 95 (Y): C 176.649 176.649 175.641 1.008 RESID 95 (Y): CA 56.936 56.936 56.527 0.409 RESID 95 (Y): CB 39.000 39.000 37.609 1.391 RESID 95 (Y): H 8.670 8.670 8.290 0.380 RESID 96 (D): N 123.097 123.097 122.168 0.929 RESID 96 (D): HA 4.329 4.329 4.452 -0.123 RESID 96 (D): C 178.087 178.087 178.224 -0.137 RESID 96 (D): CA 58.619 58.619 57.394 1.225 RESID 96 (D): CB 39.570 39.570 41.181 -1.611 RESID 96 (D): H 7.756 7.756 8.659 -0.903 RESID 97 (R): N 118.384 118.384 119.827 -1.443 RESID 97 (R): HA 4.262 4.262 4.175 0.087 RESID 97 (R): C 179.927 179.927 178.321 1.606 RESID 97 (R): CA 59.746 59.746 58.999 0.747 RESID 97 (R): CB 29.794 29.794 29.820 -0.026 RESID 97 (R): H 8.897 8.897 8.491 0.406 RESID 98 (V): N 119.642 119.642 119.179 0.463 RESID 98 (V): HA 3.938 3.938 3.910 0.028 RESID 98 (V): C 179.630 179.630 178.326 1.304 RESID 98 (V): CA 65.804 65.804 66.953 -1.149 RESID 98 (V): CB 32.054 32.054 32.046 0.008 RESID 98 (V): H 7.578 7.578 8.176 -0.598 RESID 99 (Y): N 122.432 122.432 119.594 2.838 RESID 99 (Y): HA 3.934 3.934 4.079 -0.145 RESID 99 (Y): C 176.400 176.400 177.393 -0.993 RESID 99 (Y): CA 62.906 62.906 61.345 1.561 RESID 99 (Y): CB 38.322 38.322 38.299 0.023 RESID 99 (Y): H 8.635 8.635 8.464 0.171 RESID 100 (N): N 117.211 117.211 117.983 -0.772 RESID 100 (N): HA 4.286 4.286 4.073 0.213 RESID 100 (N): C 178.488 178.488 177.510 0.978 RESID 100 (N): CA 55.856 55.856 56.182 -0.326 RESID 100 (N): CB 37.849 37.849 37.969 -0.120 RESID 100 (N): H 9.024 9.024 8.475 0.549 RESID 101 (G): N 105.413 105.413 107.727 -2.314 RESID 101 (G): C 175.833 175.833 175.586 0.247 RESID 101 (G): CA 47.032 47.032 47.221 -0.189 RESID 101 (G): H 7.908 7.908 7.848 0.060 RESID 102 (Y): N 126.373 126.373 123.429 2.944 RESID 102 (Y): HA 3.467 3.467 3.926 -0.459 RESID 102 (Y): C 176.016 176.016 177.754 -1.738 RESID 102 (Y): CA 59.553 59.553 60.888 -1.335 RESID 102 (Y): CB 37.890 37.890 38.444 -0.554 RESID 102 (Y): H 7.581 7.581 7.456 0.125 RESID 103 (V): N 117.870 117.870 118.442 -0.572 RESID 103 (V): HA 3.142 3.142 3.315 -0.173 RESID 103 (V): C 178.786 178.786 178.078 0.708 RESID 103 (V): CA 66.577 66.577 66.794 -0.217 RESID 103 (V): CB 31.747 31.747 30.832 0.915 RESID 103 (V): H 7.510 7.510 7.530 -0.020 RESID 104 (I): N 116.770 116.770 118.400 -1.630 RESID 104 (I): HA 3.692 3.692 3.510 0.182 RESID 104 (I): C 178.703 178.703 178.458 0.245 RESID 104 (I): CA 63.837 63.837 65.110 -1.273 RESID 104 (I): CB 37.932 37.932 37.568 0.364 RESID 104 (I): H 7.056 7.056 7.283 -0.227 RESID 105 (H): N 121.324 121.324 119.644 1.680 RESID 105 (H): HA 3.952 3.952 4.092 -0.140 RESID 105 (H): C 176.974 176.974 177.750 -0.776 RESID 105 (H): CA 60.150 60.150 59.901 0.249 RESID 105 (H): CB 30.524 30.524 29.676 0.848 RESID 105 (H): H 7.864 7.864 7.618 0.246 RESID 106 (L): N 115.126 115.126 116.828 -1.702 RESID 106 (L): HA 3.835 3.835 4.271 -0.436 RESID 106 (L): C 177.315 177.315 177.855 -0.540 RESID 106 (L): CA 55.707 55.707 57.194 -1.487 RESID 106 (L): CB 42.041 42.041 41.689 0.352 RESID 106 (L): H 7.517 7.517 7.824 -0.307 RESID 107 (D): N 119.221 119.221 118.149 1.072 RESID 107 (D): HA 4.501 4.501 4.403 0.098 RESID 107 (D): C 175.224 175.224 176.954 -1.730 RESID 107 (D): CA 54.618 54.618 55.469 -0.851 RESID 107 (D): CB 40.765 40.765 41.405 -0.640 RESID 107 (D): H 7.512 7.512 7.785 -0.273 N HA C CA CB H RESID 7 (G): 2.079 ----- 1.211 1.038 ----- -0.827 RESID 8 (N): 2.551 -0.473 1.932 0.710 -2.247 -0.770 RESID 9 (V): -0.231 -0.211 1.988 -0.511 -0.752 -0.352 RESID 10 (D): 0.931 -0.280 1.992 0.423 -0.734 0.103 RESID 11 (S): 1.595 -0.641 2.310 1.458 -2.956 -0.240 RESID 12 (N): 2.014 -0.207 2.167 0.685 -1.621 -0.048 RESID 13 (Q): -0.006 -0.703 1.768 1.634 -2.137 -0.285 RESID 14 (N): 0.036 -0.190 1.744 0.714 -0.525 -0.341 RESID 15 (K): 1.885 -0.378 1.369 1.857 -0.546 0.076 RESID 16 (A): 0.914 -0.336 1.206 1.851 -0.813 0.081 RESID 17 (S): -4.722 -0.204 0.635 1.314 -0.104 -0.375 RESID 18 (M): -4.273 0.260 0.134 -0.690 -0.280 -0.235 RESID 19 (L): 2.377 -0.159 2.256 1.247 -0.858 0.537 RESID 20 (Q): -2.076 -0.325 1.344 1.144 -0.331 -0.388 RESID 21 (A): -3.998 -0.221 1.594 0.180 -1.429 -0.275 RESID 22 (R): -3.882 -0.285 1.275 0.811 0.483 -0.482 RESID 23 (L): -0.171 0.105 0.272 -0.427 0.145 -0.256 RESID 24 (N): 2.555 -0.113 1.138 1.026 -1.681 0.226 RESID 25 (D): 1.197 -0.204 0.948 0.969 -1.240 -0.181 RESID 26 (E): -0.029 -0.244 -0.149 1.492 0.014 -0.187 RESID 27 (A): -5.238 0.132 0.805 -0.591 -0.249 -0.408 RESID 28 (G): 1.204 ----- -0.283 0.470 ----- 0.443 RESID 29 (G): -0.772 ----- 0.561 0.465 ----- -0.328 RESID 30 (T): -1.258 -0.120 1.201 0.391 0.532 0.160 RESID 31 (R): -4.708 -0.332 0.558 0.635 0.121 -0.260 RESID 32 (L): -4.918 -0.270 1.066 1.189 0.355 -0.536 RESID 33 (L): -1.811 -0.202 0.353 1.062 -0.195 -0.089 RESID 34 (R): -2.673 0.063 -0.030 0.575 0.644 -0.193 RESID 35 (V): -0.601 -0.119 -0.561 -0.728 0.538 -0.090 RESID 36 (H): -0.334 0.146 -1.226 -1.017 0.924 -0.223 RESID 37 (H): ----- 0.257 1.153 0.179 2.442 ----- RESID 38 (E): 4.224 0.089 0.480 -1.015 0.203 0.305 RESID 39 (S): -3.268 0.123 0.003 -0.808 0.427 -0.025 RESID 40 (D): 2.856 0.278 1.908 -0.131 0.880 0.051 RESID 41 (T): -0.110 -0.044 0.862 1.287 0.918 0.273 RESID 42 (E): -3.875 -0.002 1.385 0.505 -0.756 -0.115 RESID 43 (E): -3.995 -0.312 0.938 0.301 -0.288 -0.233 RESID 44 (R): 0.167 0.169 0.438 0.135 0.937 -0.265 RESID 45 (G): -5.006 ----- 0.027 -0.021 ----- -0.208 RESID 46 (F): -1.918 0.193 1.326 -1.218 -0.199 0.328 RESID 47 (L): 2.245 0.636 1.168 -0.551 0.015 0.287 RESID 48 (E): 2.921 0.356 -0.460 -0.325 0.348 -0.014 RESID 49 (K): 0.116 -0.198 -0.889 0.970 0.035 0.228 RESID 50 (A): -0.968 0.120 1.172 0.072 0.121 0.468 RESID 51 (A): 0.476 0.251 1.340 0.069 0.027 -0.034 RESID 52 (V): 1.921 0.032 0.238 0.395 0.065 0.469 RESID 53 (K): 0.365 -0.250 -0.158 1.616 0.319 0.532 RESID 54 (K): -1.193 0.050 0.853 0.962 0.331 -0.095 RESID 55 (M): 2.192 0.332 -0.750 -0.627 2.010 -0.181 RESID 56 (A): 0.209 0.156 0.200 0.003 1.218 0.974 RESID 57 (K): -1.431 0.115 0.443 0.305 0.160 0.417 RESID 58 (A): 1.479 0.177 0.972 0.123 -0.798 0.128 RESID 59 (I): -1.397 -0.251 -0.370 -0.878 -0.108 -0.123 RESID 60 (M): 1.151 -0.064 0.180 -0.120 0.072 -0.573 RESID 61 (A): -0.667 -0.118 -0.404 0.916 -1.014 -0.144 RESID 62 (D): -3.435 -0.215 -2.214 -0.221 -0.066 -0.460 RESID 63 (P): ----- 0.074 1.652 -0.202 -0.087 ----- RESID 64 (N): 0.681 0.023 -0.175 -0.339 -0.029 -0.494 RESID 65 (K): -1.681 0.110 -2.068 -1.708 0.692 0.699 RESID 66 (A): -1.917 -0.291 -1.917 0.397 0.623 -0.360 RESID 67 (D): -3.553 -0.256 -0.543 0.811 0.674 -0.330 RESID 68 (E): -1.790 -0.106 -0.103 0.001 0.503 0.092 RESID 69 (V): 0.441 -0.160 -1.326 0.999 0.743 -0.288 RESID 70 (Y): 0.519 0.137 0.446 -3.502 -2.779 0.460 RESID 71 (K): -0.772 0.284 -0.178 0.510 0.591 -0.054 RESID 72 (K): -0.516 0.201 1.446 0.277 -0.097 0.046 RESID 73 (W): 1.799 0.144 -1.023 -2.498 1.566 0.603 RESID 74 (A): 3.857 0.244 3.129 0.417 -0.083 1.103 RESID 75 (D): 4.630 0.063 0.377 0.415 -0.424 0.821 RESID 76 (K): 2.291 0.048 -1.083 -0.582 -0.970 -0.490 RESID 77 (G): 0.503 ----- 1.377 0.410 ----- 0.235 RESID 78 (Y): -2.218 0.393 3.291 -0.473 -3.715 0.040 RESID 79 (T): 5.837 -0.312 0.206 -0.022 1.208 0.587 RESID 80 (L): -5.357 0.081 1.457 0.001 -2.431 0.031 RESID 81 (T): 1.085 0.132 0.148 -0.370 0.142 0.295 RESID 82 (Q): 1.860 0.066 0.525 0.034 0.669 0.000 RESID 83 (M): -2.380 0.563 0.059 -2.755 -3.154 0.156 RESID 84 (S): -0.162 0.098 0.286 -0.788 0.536 0.121 RESID 85 (N): -2.955 0.126 0.820 0.124 0.471 0.043 RESID 86 (F): 0.716 0.308 0.249 -1.837 0.586 0.788 RESID 87 (L): -4.808 0.289 -1.449 -2.121 -0.395 -0.175 RESID 88 (K): 0.176 0.192 0.632 0.470 0.595 -0.723 RESID 89 (S): -1.073 0.237 ----- 0.154 1.672 -0.374 RESID 90 (K): ----- 0.103 2.465 1.321 1.598 -0.282 RESID 91 (T): 0.391 -0.193 -0.576 0.342 -1.160 0.429 RESID 92 (A): 2.137 -0.022 0.601 -0.061 -0.918 0.077 RESID 93 (G): 3.454 ----- 2.824 0.489 ----- 0.843 RESID 94 (K): -4.656 -0.433 1.103 3.142 0.168 -0.931 RESID 95 (Y): -5.032 0.145 1.008 0.409 1.391 0.380 RESID 96 (D): 0.929 -0.123 -0.137 1.225 -1.611 -0.903 RESID 97 (R): -1.443 0.087 1.606 0.747 -0.026 0.406 RESID 98 (V): 0.463 0.028 1.304 -1.149 0.008 -0.598 RESID 99 (Y): 2.838 -0.145 -0.993 1.561 0.023 0.171 RESID 100 (N): -0.772 0.213 0.978 -0.326 -0.120 0.549 RESID 101 (G): -2.314 ----- 0.247 -0.189 ----- 0.060 RESID 102 (Y): 2.944 -0.459 -1.738 -1.335 -0.554 0.125 RESID 103 (V): -0.572 -0.173 0.708 -0.217 0.915 -0.020 RESID 104 (I): -1.630 0.182 0.245 -1.273 0.364 -0.227 RESID 105 (H): 1.680 -0.140 -0.776 0.249 0.848 0.246 RESID 106 (L): -1.702 -0.436 -0.540 -1.487 0.352 -0.307 RESID 107 (D): 1.072 0.098 -1.730 -0.851 -0.640 -0.273 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 98 Average Difference: 0.370 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 109 Average Difference: 0.000 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 101 Average Difference: -0.535 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.039 ppm Count: 102 Average Difference: -0.125 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 95 Average Difference: 0.106 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 99 Average Difference: 0.012 +/- 0.409 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.269 -0.789 RESID 6 (S): C 174.995 174.995 172.685 2.310 RESID 6 (S): CA 58.675 58.675 57.871 0.804 RESID 6 (S): CB 63.822 63.822 65.097 -1.275 RESID 7 (G): N 110.458 110.458 112.627 -2.169 RESID 7 (G): C 173.853 173.853 172.648 1.205 RESID 7 (G): CA 45.347 45.347 45.032 0.315 RESID 7 (G): H 8.394 8.394 8.592 -0.198 RESID 8 (N): N 119.020 119.020 120.603 -1.583 RESID 8 (N): HA 4.757 4.757 4.946 -0.189 RESID 8 (N): C 175.389 175.389 173.774 1.615 RESID 8 (N): CA 53.231 53.231 52.866 0.365 RESID 8 (N): CB 38.959 38.959 41.021 -2.062 RESID 8 (N): H 8.308 8.308 8.398 -0.090 RESID 9 (V): N 120.281 120.281 120.769 -0.488 RESID 9 (V): HA 4.115 4.115 4.414 -0.299 RESID 9 (V): C 175.980 175.980 174.614 1.366 RESID 9 (V): CA 62.468 62.468 62.007 0.461 RESID 9 (V): CB 32.712 32.712 33.703 -0.991 RESID 9 (V): H 8.173 8.173 8.426 -0.253 RESID 10 (D): N 123.840 123.840 121.052 2.788 RESID 10 (D): HA 4.624 4.624 4.779 -0.155 RESID 10 (D): C 176.599 176.599 175.548 1.051 RESID 10 (D): CA 54.390 54.390 53.145 1.245 RESID 10 (D): CB 41.343 41.343 43.351 -2.008 RESID 10 (D): H 8.418 8.418 8.123 0.295 RESID 11 (S): N 117.003 117.003 115.705 1.298 RESID 11 (S): HA 4.395 4.395 4.714 -0.319 RESID 11 (S): C 174.834 174.834 173.978 0.856 RESID 11 (S): CA 58.886 58.886 57.669 1.217 RESID 11 (S): CB 63.740 63.740 64.932 -1.192 RESID 11 (S): H 8.312 8.312 8.330 -0.018 RESID 12 (N): N 120.512 120.512 119.498 1.014 RESID 12 (N): HA 4.685 4.685 4.842 -0.157 RESID 12 (N): C 175.646 175.646 174.724 0.922 RESID 12 (N): CA 53.793 53.793 52.775 1.018 RESID 12 (N): CB 38.630 38.630 39.403 -0.773 RESID 12 (N): H 8.511 8.511 8.426 0.085 RESID 13 (Q): N 120.057 120.057 119.687 0.370 RESID 13 (Q): HA 4.238 4.238 4.544 -0.306 RESID 13 (Q): C 175.988 175.988 174.662 1.326 RESID 13 (Q): CA 56.447 56.447 55.101 1.346 RESID 13 (Q): CB 29.137 29.137 30.477 -1.340 RESID 13 (Q): H 8.258 8.258 8.345 -0.087 RESID 14 (N): N 119.323 119.323 118.728 0.595 RESID 14 (N): HA 4.685 4.685 5.004 -0.319 RESID 14 (N): C 175.552 175.552 174.068 1.484 RESID 14 (N): CA 53.565 53.565 53.126 0.439 RESID 14 (N): CB 38.763 38.763 40.018 -1.255 RESID 14 (N): H 8.377 8.377 8.646 -0.269 RESID 15 (K): N 121.938 121.938 118.238 3.700 RESID 15 (K): HA 4.214 4.214 4.734 -0.520 RESID 15 (K): C 176.933 176.933 174.334 2.599 RESID 15 (K): CA 57.235 57.235 55.674 1.561 RESID 15 (K): CB 32.753 32.753 33.797 -1.044 RESID 15 (K): H 8.224 8.224 8.588 -0.364 RESID 16 (A): N 123.956 123.956 122.657 1.299 RESID 16 (A): HA 4.274 4.274 4.626 -0.352 RESID 16 (A): C 178.593 178.593 176.578 2.015 RESID 16 (A): CA 53.442 53.442 51.668 1.774 RESID 16 (A): CB 18.863 18.863 20.291 -1.428 RESID 16 (A): H 8.292 8.292 8.125 0.167 RESID 17 (S): N 114.462 114.462 116.332 -1.870 RESID 17 (S): HA 4.365 4.365 4.609 -0.244 RESID 17 (S): C 175.370 175.370 173.647 1.723 RESID 17 (S): CA 59.077 59.077 58.251 0.826 RESID 17 (S): CB 63.383 63.383 62.668 0.715 RESID 17 (S): H 8.200 8.200 8.315 -0.115 RESID 18 (M): N 121.999 121.999 125.997 -3.998 RESID 18 (M): HA 4.429 4.429 4.395 0.034 RESID 18 (M): C 176.829 176.829 175.483 1.346 RESID 18 (M): CA 56.357 56.357 55.715 0.642 RESID 18 (M): CB 32.630 32.630 33.224 -0.594 RESID 18 (M): H 8.214 8.214 8.198 0.016 RESID 19 (L): N 122.083 122.083 123.862 -1.779 RESID 19 (L): HA 4.256 4.256 4.772 -0.516 RESID 19 (L): C 177.774 177.774 175.694 2.080 RESID 19 (L): CA 56.111 56.111 55.156 0.956 RESID 19 (L): CB 42.041 42.041 43.738 -1.697 RESID 19 (L): H 8.076 8.076 8.227 -0.151 RESID 20 (Q): N 120.123 120.123 122.729 -2.606 RESID 20 (Q): HA 4.207 4.207 4.531 -0.324 RESID 20 (Q): C 176.166 176.166 173.859 2.307 RESID 20 (Q): CA 56.409 56.409 55.810 0.599 RESID 20 (Q): CB 29.196 29.196 30.349 -1.153 RESID 20 (Q): H 8.174 8.174 8.468 -0.294 RESID 21 (A): N 124.216 124.216 126.067 -1.851 RESID 21 (A): HA 4.254 4.254 5.037 -0.783 RESID 21 (A): C 178.034 178.034 175.340 2.694 RESID 21 (A): CA 53.126 53.126 51.624 1.502 RESID 21 (A): CB 19.071 19.071 20.912 -1.841 RESID 21 (A): H 8.151 8.151 8.684 -0.533 RESID 22 (R): N 119.591 119.591 120.132 -0.541 RESID 22 (R): HA 4.308 4.308 5.234 -0.926 RESID 22 (R): C 176.750 176.750 175.083 1.667 RESID 22 (R): CA 56.427 56.427 55.309 1.117 RESID 22 (R): CB 30.616 30.616 33.099 -2.483 RESID 22 (R): H 8.147 8.147 9.011 -0.864 RESID 23 (L): N 122.553 122.553 118.518 4.035 RESID 23 (L): HA 4.274 4.274 4.979 -0.705 RESID 23 (L): C 177.547 177.547 174.777 2.770 RESID 23 (L): CA 55.690 55.690 53.941 1.749 RESID 23 (L): CB 42.082 42.082 44.785 -2.703 RESID 23 (L): H 8.220 8.220 8.751 -0.531 RESID 24 (N): N 118.666 118.666 117.462 1.204 RESID 24 (N): HA 4.673 4.673 5.328 -0.655 RESID 24 (N): C 175.246 175.246 172.996 2.250 RESID 24 (N): CA 53.565 53.565 52.918 0.647 RESID 24 (N): CB 38.836 38.836 41.095 -2.259 RESID 24 (N): H 8.351 8.351 9.205 -0.854 RESID 25 (D): N 120.897 120.897 119.976 0.921 RESID 25 (D): HA 4.576 4.576 5.056 -0.480 RESID 25 (D): C 176.732 176.732 174.080 2.652 RESID 25 (D): CA 54.706 54.706 54.195 0.511 RESID 25 (D): CB 41.219 41.219 42.840 -1.621 RESID 25 (D): H 8.234 8.234 8.821 -0.587 RESID 26 (E): N 121.168 121.168 121.176 -0.008 RESID 26 (E): HA 4.214 4.214 5.162 -0.948 RESID 26 (E): C 176.857 176.857 174.498 2.359 RESID 26 (E): CA 57.247 57.247 55.446 1.801 RESID 26 (E): CB 29.959 29.959 31.378 -1.419 RESID 26 (E): H 8.368 8.368 8.709 -0.341 RESID 27 (A): N 124.100 124.100 124.187 -0.087 RESID 27 (A): HA 4.317 4.317 4.775 -0.458 RESID 27 (A): C 178.520 178.520 175.731 2.789 RESID 27 (A): CA 52.986 52.986 52.374 0.612 RESID 27 (A): CB 18.945 18.945 19.968 -1.023 RESID 27 (A): H 8.289 8.289 8.575 -0.286 RESID 28 (G): N 107.844 107.844 107.662 0.182 RESID 28 (G): C 175.019 175.019 173.140 1.879 RESID 28 (G): CA 45.628 45.628 45.180 0.448 RESID 28 (G): H 8.315 8.315 8.333 -0.018 RESID 29 (G): N 108.754 108.754 108.283 0.471 RESID 29 (G): C 174.659 174.659 173.725 0.934 RESID 29 (G): CA 45.487 45.487 45.152 0.335 RESID 29 (G): H 8.266 8.266 9.274 -1.008 RESID 30 (T): N 114.068 114.068 112.058 2.010 RESID 30 (T): HA 4.301 4.301 4.961 -0.660 RESID 30 (T): C 174.789 174.789 173.233 1.556 RESID 30 (T): CA 62.327 62.327 61.367 0.960 RESID 30 (T): CB 69.553 69.553 71.826 -2.273 RESID 30 (T): H 8.111 8.111 8.883 -0.772 RESID 31 (R): N 123.536 123.536 120.850 2.686 RESID 31 (R): HA 4.299 4.299 5.022 -0.723 RESID 31 (R): C 176.125 176.125 174.045 2.080 RESID 31 (R): CA 56.462 56.462 55.236 1.226 RESID 31 (R): CB 30.657 30.657 31.658 -1.001 RESID 31 (R): H 8.343 8.343 8.907 -0.564 RESID 32 (L): N 122.865 122.865 122.001 0.864 RESID 32 (L): HA 4.319 4.319 4.936 -0.617 RESID 32 (L): C 177.036 177.036 175.783 1.253 RESID 32 (L): CA 55.233 55.233 53.498 1.734 RESID 32 (L): CB 42.264 42.264 44.421 -2.157 RESID 32 (L): H 8.203 8.203 8.470 -0.267 RESID 33 (L): N 123.054 123.054 121.032 2.022 RESID 33 (L): HA 4.336 4.336 4.827 -0.491 RESID 33 (L): C 177.022 177.022 176.122 0.900 RESID 33 (L): CA 55.069 55.069 54.275 0.794 RESID 33 (L): CB 42.288 42.288 43.102 -0.814 RESID 33 (L): H 8.150 8.150 8.211 -0.061 RESID 34 (R): N 122.226 122.226 121.051 1.175 RESID 34 (R): HA 4.337 4.337 4.622 -0.285 RESID 34 (R): C 175.950 175.950 174.727 1.223 RESID 34 (R): CA 55.918 55.918 55.768 0.150 RESID 34 (R): CB 30.781 30.781 31.396 -0.615 RESID 34 (R): H 8.248 8.248 8.312 -0.064 RESID 35 (V): N 121.294 121.294 122.811 -1.517 RESID 35 (V): HA 4.041 4.041 4.277 -0.236 RESID 35 (V): C 175.709 175.709 175.645 0.064 RESID 35 (V): CA 62.240 62.240 61.418 0.822 RESID 35 (V): CB 32.753 32.753 33.482 -0.729 RESID 35 (V): H 8.107 8.107 8.250 -0.143 RESID 36 (H): N 123.522 123.522 123.975 -0.453 RESID 36 (H): HA 4.598 4.598 4.859 -0.261 RESID 36 (H): C 174.825 174.825 174.866 -0.041 RESID 36 (H): CA 56.111 56.111 55.550 0.561 RESID 36 (H): CB 30.944 30.944 31.131 -0.187 RESID 36 (H): H 8.410 8.410 8.571 -0.161 RESID 37 (H): HA 4.600 4.600 4.688 -0.088 RESID 37 (H): C 175.173 175.173 174.778 0.395 RESID 37 (H): CA 56.217 56.217 55.248 0.969 RESID 37 (H): CB 31.027 31.027 29.861 1.165 RESID 38 (E): N 122.826 122.826 126.713 -3.887 RESID 38 (E): HA 4.255 4.255 4.206 0.049 RESID 38 (E): C 176.483 176.483 175.261 1.222 RESID 38 (E): CA 56.919 56.919 56.660 0.259 RESID 38 (E): CB 30.328 30.328 30.655 -0.327 RESID 38 (E): H 8.569 8.569 8.751 -0.182 RESID 39 (S): N 116.398 116.398 116.249 0.149 RESID 39 (S): HA 4.454 4.454 4.331 0.123 RESID 39 (S): C 174.497 174.497 173.852 0.645 RESID 39 (S): CA 58.552 58.552 57.746 0.806 RESID 39 (S): CB 64.028 64.028 63.843 0.185 RESID 39 (S): H 8.444 8.444 8.351 0.093 RESID 40 (D): N 122.831 122.831 121.553 1.278 RESID 40 (D): HA 4.672 4.672 4.597 0.075 RESID 40 (D): C 176.783 176.783 175.563 1.220 RESID 40 (D): CA 54.759 54.759 53.523 1.236 RESID 40 (D): CB 41.014 41.014 40.133 0.881 RESID 40 (D): H 8.469 8.469 8.437 0.032 RESID 41 (T): N 113.679 113.679 115.107 -1.428 RESID 41 (T): HA 4.181 4.181 4.370 -0.189 RESID 41 (T): C 175.314 175.314 174.762 0.552 RESID 41 (T): CA 62.819 62.819 61.263 1.556 RESID 41 (T): CB 69.576 69.576 70.024 -0.448 RESID 41 (T): H 8.066 8.066 8.121 -0.055 RESID 42 (E): N 122.776 122.776 127.306 -4.530 RESID 42 (E): HA 4.208 4.208 4.294 -0.086 RESID 42 (E): C 177.129 177.129 176.080 1.049 RESID 42 (E): CA 57.322 57.322 56.098 1.224 RESID 42 (E): CB 30.000 30.000 29.399 0.601 RESID 42 (E): H 8.343 8.343 8.743 -0.400 RESID 43 (E): N 121.898 121.898 124.245 -2.347 RESID 43 (E): HA 4.211 4.211 4.315 -0.104 RESID 43 (E): C 177.313 177.313 176.055 1.258 RESID 43 (E): CA 57.453 57.453 57.817 -0.364 RESID 43 (E): CB 29.959 29.959 30.357 -0.398 RESID 43 (E): H 8.397 8.397 8.352 0.045 RESID 44 (R): N 121.336 121.336 120.381 0.955 RESID 44 (R): HA 4.226 4.226 4.048 0.178 RESID 44 (R): C 178.048 178.048 177.655 0.393 RESID 44 (R): CA 57.779 57.779 57.152 0.627 RESID 44 (R): CB 30.366 30.366 30.211 0.155 RESID 44 (R): H 8.401 8.401 8.321 0.080 RESID 45 (G): N 109.098 109.098 114.822 -5.724 RESID 45 (G): C 175.522 175.522 175.117 0.405 RESID 45 (G): CA 46.400 46.400 46.204 0.196 RESID 45 (G): H 8.536 8.536 8.790 -0.254 RESID 46 (F): N 121.592 121.592 123.422 -1.830 RESID 46 (F): HA 4.417 4.417 4.228 0.189 RESID 46 (F): C 177.561 177.561 176.291 1.270 RESID 46 (F): CA 60.080 60.080 61.546 -1.466 RESID 46 (F): CB 38.911 38.911 39.187 -0.276 RESID 46 (F): H 8.071 8.071 7.799 0.272 RESID 47 (L): N 121.344 121.344 119.034 2.310 RESID 47 (L): HA 4.042 4.042 3.548 0.494 RESID 47 (L): C 179.621 179.621 178.773 0.848 RESID 47 (L): CA 57.460 57.460 58.142 -0.682 RESID 47 (L): CB 41.637 41.637 41.556 0.081 RESID 47 (L): H 8.215 8.215 8.273 -0.058 RESID 48 (E): N 121.986 121.986 118.771 3.215 RESID 48 (E): HA 3.988 3.988 3.790 0.198 RESID 48 (E): C 177.573 177.573 178.161 -0.588 RESID 48 (E): CA 59.307 59.307 59.283 0.024 RESID 48 (E): CB 29.648 29.648 29.119 0.529 RESID 48 (E): H 8.225 8.225 8.331 -0.106 RESID 49 (K): N 118.759 118.759 119.364 -0.605 RESID 49 (K): HA 3.243 3.243 3.556 -0.313 RESID 49 (K): C 177.659 177.659 178.389 -0.730 RESID 49 (K): CA 59.886 59.886 58.971 0.915 RESID 49 (K): CB 32.302 32.302 32.422 -0.120 RESID 49 (K): H 7.790 7.790 7.976 -0.186 RESID 50 (A): N 120.023 120.023 121.149 -1.126 RESID 50 (A): HA 3.959 3.959 3.766 0.193 RESID 50 (A): C 180.486 180.486 179.359 1.127 RESID 50 (A): CA 54.882 54.882 54.939 -0.057 RESID 50 (A): CB 17.877 17.877 17.633 0.244 RESID 50 (A): H 7.798 7.798 8.017 -0.219 RESID 51 (A): N 121.955 121.955 120.773 1.182 RESID 51 (A): HA 4.113 4.113 3.891 0.222 RESID 51 (A): C 180.762 180.762 179.648 1.114 RESID 51 (A): CA 55.111 55.111 55.089 0.022 RESID 51 (A): CB 18.041 18.041 18.019 0.022 RESID 51 (A): H 7.809 7.809 7.434 0.375 RESID 52 (V): N 120.415 120.415 118.336 2.079 RESID 52 (V): HA 3.650 3.650 3.684 -0.034 RESID 52 (V): C 178.567 178.567 178.384 0.183 RESID 52 (V): CA 67.227 67.227 66.962 0.265 RESID 52 (V): CB 31.110 31.110 30.798 0.312 RESID 52 (V): H 7.944 7.944 7.481 0.463 RESID 53 (K): N 119.231 119.231 119.026 0.205 RESID 53 (K): HA 3.564 3.564 3.737 -0.173 RESID 53 (K): C 178.546 178.546 179.277 -0.731 RESID 53 (K): CA 60.720 60.720 59.229 1.491 RESID 53 (K): CB 32.251 32.251 31.698 0.553 RESID 53 (K): H 8.132 8.132 8.417 -0.285 RESID 54 (K): N 119.514 119.514 119.702 -0.188 RESID 54 (K): HA 3.993 3.993 4.053 -0.060 RESID 54 (K): C 179.987 179.987 179.135 0.852 RESID 54 (K): CA 60.237 60.237 58.936 1.301 RESID 54 (K): CB 32.483 32.483 32.138 0.345 RESID 54 (K): H 7.956 7.956 8.077 -0.121 RESID 55 (M): N 119.732 119.732 117.913 1.819 RESID 55 (M): HA 4.251 4.251 4.138 0.113 RESID 55 (M): C 177.536 177.536 178.481 -0.945 RESID 55 (M): CA 58.396 58.396 58.718 -0.322 RESID 55 (M): CB 34.228 34.228 32.417 1.811 RESID 55 (M): H 7.816 7.816 8.021 -0.205 RESID 56 (A): N 122.295 122.295 122.557 -0.262 RESID 56 (A): HA 4.152 4.152 4.208 -0.056 RESID 56 (A): C 179.615 179.615 179.472 0.143 RESID 56 (A): CA 55.338 55.338 55.582 -0.244 RESID 56 (A): CB 19.106 19.106 17.990 1.116 RESID 56 (A): H 8.724 8.724 8.681 0.043 RESID 57 (K): N 117.704 117.704 119.002 -1.298 RESID 57 (K): HA 4.084 4.084 4.200 -0.116 RESID 57 (K): C 179.358 179.358 179.015 0.343 RESID 57 (K): CA 59.974 59.974 59.825 0.149 RESID 57 (K): CB 32.501 32.501 32.337 0.164 RESID 57 (K): H 8.444 8.444 7.892 0.552 RESID 58 (A): N 122.736 122.736 120.654 2.082 RESID 58 (A): HA 4.171 4.171 3.989 0.182 RESID 58 (A): C 180.708 180.708 179.303 1.405 RESID 58 (A): CA 55.111 55.111 55.135 -0.024 RESID 58 (A): CB 17.548 17.548 18.244 -0.696 RESID 58 (A): H 7.701 7.701 7.483 0.218 RESID 59 (I): N 117.672 117.672 119.202 -1.530 RESID 59 (I): HA 3.673 3.673 3.958 -0.285 RESID 59 (I): C 177.728 177.728 178.332 -0.604 RESID 59 (I): CA 63.978 63.978 64.619 -0.641 RESID 59 (I): CB 37.813 37.813 38.007 -0.194 RESID 59 (I): H 7.547 7.547 7.477 0.070 RESID 60 (M): N 117.653 117.653 116.678 0.975 RESID 60 (M): HA 4.098 4.098 4.063 0.035 RESID 60 (M): C 178.085 178.085 178.021 0.064 RESID 60 (M): CA 58.060 58.060 58.038 0.022 RESID 60 (M): CB 32.178 32.178 31.912 0.266 RESID 60 (M): H 7.718 7.718 7.868 -0.150 RESID 61 (A): N 118.874 118.874 121.549 -2.675 RESID 61 (A): HA 4.274 4.274 4.242 0.032 RESID 61 (A): C 177.758 177.758 178.332 -0.574 RESID 61 (A): CA 53.442 53.442 53.217 0.225 RESID 61 (A): CB 19.068 19.068 19.724 -0.656 RESID 61 (A): H 7.513 7.513 7.681 -0.168 RESID 62 (D): N 115.735 115.735 117.987 -2.252 RESID 62 (D): HA 4.933 4.933 5.055 -0.122 RESID 62 (D): C 172.960 172.960 174.852 -1.892 RESID 62 (D): CA 51.124 51.124 51.955 -0.830 RESID 62 (D): CB 41.384 41.384 42.385 -1.001 RESID 62 (D): H 7.615 7.615 8.106 -0.491 RESID 63 (P): HA 4.446 4.446 4.322 0.124 RESID 63 (P): C 179.157 179.157 177.402 1.755 RESID 63 (P): CA 64.399 64.399 64.643 -0.244 RESID 63 (P): CB 32.260 32.260 32.575 -0.315 RESID 64 (N): N 115.566 115.566 116.332 -0.766 RESID 64 (N): HA 4.552 4.552 4.361 0.191 RESID 64 (N): C 176.867 176.867 177.595 -0.728 RESID 64 (N): CA 55.321 55.321 55.711 -0.390 RESID 64 (N): CB 37.901 37.901 37.203 0.698 RESID 64 (N): H 8.094 8.094 8.530 -0.436 RESID 65 (K): N 118.691 118.691 119.914 -1.223 RESID 65 (K): HA 4.178 4.178 3.911 0.267 RESID 65 (K): C 175.844 175.844 178.227 -2.383 RESID 65 (K): CA 56.234 56.234 58.898 -2.664 RESID 65 (K): CB 32.877 32.877 31.925 0.952 RESID 65 (K): H 8.185 8.185 7.913 0.272 RESID 66 (A): N 120.147 120.147 121.951 -1.804 RESID 66 (A): HA 3.042 3.042 3.355 -0.313 RESID 66 (A): C 176.697 176.697 179.214 -2.517 RESID 66 (A): CA 55.812 55.812 55.028 0.784 RESID 66 (A): CB 18.234 18.234 17.619 0.615 RESID 66 (A): H 7.233 7.233 7.563 -0.330 RESID 67 (D): N 114.524 114.524 118.090 -3.566 RESID 67 (D): HA 4.173 4.173 4.405 -0.232 RESID 67 (D): C 178.071 178.071 179.033 -0.962 RESID 67 (D): CA 58.368 58.368 57.483 0.885 RESID 67 (D): CB 40.644 40.644 40.095 0.549 RESID 67 (D): H 8.114 8.114 8.172 -0.058 RESID 68 (E): N 117.486 117.486 120.071 -2.585 RESID 68 (E): HA 3.893 3.893 4.035 -0.142 RESID 68 (E): C 178.885 178.885 178.446 0.439 RESID 68 (E): CA 58.745 58.745 58.787 -0.042 RESID 68 (E): CB 29.661 29.661 29.175 0.486 RESID 68 (E): H 7.846 7.846 7.554 0.292 RESID 69 (V): N 120.957 120.957 120.396 0.561 RESID 69 (V): HA 3.046 3.046 3.114 -0.068 RESID 69 (V): C 176.618 176.618 177.918 -1.300 RESID 69 (V): CA 66.453 66.453 65.756 0.697 RESID 69 (V): CB 31.039 31.039 30.372 0.667 RESID 69 (V): H 7.325 7.325 8.097 -0.772 RESID 70 (Y): N 117.638 117.638 117.105 0.533 RESID 70 (Y): HA 4.175 4.175 4.000 0.175 RESID 70 (Y): C 178.493 178.493 178.205 0.288 RESID 70 (Y): CA 57.481 57.481 61.140 -3.659 RESID 70 (Y): CB 33.863 33.863 36.450 -2.587 RESID 70 (Y): H 8.483 8.483 8.009 0.474 RESID 71 (K): N 117.283 117.283 118.888 -1.605 RESID 71 (K): HA 4.214 4.214 3.991 0.223 RESID 71 (K): C 178.790 178.790 179.229 -0.439 RESID 71 (K): CA 59.793 59.793 59.446 0.347 RESID 71 (K): CB 32.507 32.507 32.200 0.307 RESID 71 (K): H 7.754 7.754 7.586 0.168 RESID 72 (K): N 120.053 120.053 119.821 0.232 RESID 72 (K): HA 4.141 4.141 3.887 0.254 RESID 72 (K): C 180.399 180.399 178.907 1.492 RESID 72 (K): CA 59.728 59.728 60.057 -0.329 RESID 72 (K): CB 32.014 32.014 32.175 -0.161 RESID 72 (K): H 7.386 7.386 7.798 -0.412 RESID 73 (W): N 121.910 121.910 119.280 2.630 RESID 73 (W): HA 4.513 4.513 4.487 0.026 RESID 73 (W): C 177.981 177.981 178.966 -0.985 RESID 73 (W): CA 57.915 57.915 59.141 -1.226 RESID 73 (W): CB 29.562 29.562 28.517 1.045 RESID 73 (W): H 8.659 8.659 8.165 0.494 RESID 74 (A): N 123.471 123.471 120.990 2.481 RESID 74 (A): HA 4.492 4.492 4.438 0.054 RESID 74 (A): C 182.881 182.881 179.505 3.376 RESID 74 (A): CA 55.349 55.349 54.767 0.582 RESID 74 (A): CB 18.392 18.392 18.685 -0.293 RESID 74 (A): H 9.137 9.137 8.133 1.004 RESID 75 (D): N 121.896 121.896 117.947 3.949 RESID 75 (D): HA 4.464 4.464 4.438 0.026 RESID 75 (D): C 178.714 178.714 178.288 0.426 RESID 75 (D): CA 57.094 57.094 56.458 0.636 RESID 75 (D): CB 40.585 40.585 41.074 -0.489 RESID 75 (D): H 8.804 8.804 7.956 0.848 RESID 76 (K): N 118.966 118.966 117.274 1.692 RESID 76 (K): HA 4.029 4.029 3.932 0.097 RESID 76 (K): C 176.868 176.868 177.373 -0.505 RESID 76 (K): CA 56.497 56.497 57.357 -0.860 RESID 76 (K): CB 31.685 31.685 32.481 -0.796 RESID 76 (K): H 7.630 7.630 8.108 -0.478 RESID 77 (G): N 107.310 107.310 104.229 3.081 RESID 77 (G): C 175.407 175.407 173.800 1.607 RESID 77 (G): CA 45.189 45.189 44.670 0.518 RESID 77 (G): H 7.901 7.901 7.388 0.513 RESID 78 (Y): N 117.917 117.917 119.698 -1.781 RESID 78 (Y): HA 5.292 5.292 5.540 -0.248 RESID 78 (Y): C 178.422 178.422 175.708 2.714 RESID 78 (Y): CA 55.545 55.545 55.326 0.219 RESID 78 (Y): CB 36.781 36.781 41.396 -4.615 RESID 78 (Y): H 7.506 7.506 7.652 -0.146 RESID 79 (T): N 119.420 119.420 111.708 7.712 RESID 79 (T): HA 4.518 4.518 4.914 -0.396 RESID 79 (T): C 175.648 175.648 175.163 0.485 RESID 79 (T): CA 60.027 60.027 60.591 -0.564 RESID 79 (T): CB 71.622 71.622 70.488 1.134 RESID 79 (T): H 8.957 8.957 8.365 0.592 RESID 80 (L): N 119.655 119.655 123.599 -3.944 RESID 80 (L): HA 4.180 4.180 4.208 -0.028 RESID 80 (L): C 180.085 180.085 178.451 1.634 RESID 80 (L): CA 58.913 58.913 58.922 -0.009 RESID 80 (L): CB 39.653 39.653 41.835 -2.182 RESID 80 (L): H 9.005 9.005 8.895 0.110 RESID 81 (T): N 115.259 115.259 112.883 2.376 RESID 81 (T): HA 3.939 3.939 3.939 0.000 RESID 81 (T): C 177.000 177.000 176.775 0.225 RESID 81 (T): CA 66.349 66.349 66.785 -0.436 RESID 81 (T): CB 68.591 68.591 68.724 -0.133 RESID 81 (T): H 8.135 8.135 8.124 0.011 RESID 82 (Q): N 121.304 121.304 119.713 1.591 RESID 82 (Q): HA 3.653 3.653 3.705 -0.052 RESID 82 (Q): C 178.354 178.354 177.543 0.811 RESID 82 (Q): CA 58.640 58.640 58.377 0.264 RESID 82 (Q): CB 28.914 28.914 28.703 0.210 RESID 82 (Q): H 7.641 7.641 8.051 -0.410 RESID 83 (M): N 117.464 117.464 119.373 -1.909 RESID 83 (M): HA 4.425 4.425 3.861 0.564 RESID 83 (M): C 177.906 177.906 177.857 0.049 RESID 83 (M): CA 55.462 55.462 57.804 -2.342 RESID 83 (M): CB 29.014 29.014 32.242 -3.228 RESID 83 (M): H 8.665 8.665 8.397 0.268 RESID 84 (S): N 114.879 114.879 115.147 -0.268 RESID 84 (S): HA 3.689 3.689 3.708 -0.019 RESID 84 (S): C 176.666 176.666 176.309 0.357 RESID 84 (S): CA 61.347 61.347 61.122 0.225 RESID 84 (S): CB 62.356 62.356 62.378 -0.022 RESID 84 (S): H 8.607 8.607 7.974 0.633 RESID 85 (N): N 117.904 117.904 119.489 -1.585 RESID 85 (N): HA 4.415 4.415 4.325 0.090 RESID 85 (N): C 177.997 177.997 176.457 1.540 RESID 85 (N): CA 55.953 55.953 55.365 0.588 RESID 85 (N): CB 38.260 38.260 37.350 0.910 RESID 85 (N): H 7.204 7.204 7.550 -0.346 RESID 86 (F): N 118.316 118.316 117.253 1.063 RESID 86 (F): HA 4.428 4.428 4.369 0.059 RESID 86 (F): C 177.478 177.478 176.573 0.905 RESID 86 (F): CA 58.394 58.394 58.943 -0.549 RESID 86 (F): CB 38.835 38.835 39.006 -0.171 RESID 86 (F): H 8.367 8.367 7.433 0.934 RESID 87 (L): N 112.533 112.533 117.044 -4.511 RESID 87 (L): HA 4.100 4.100 4.308 -0.208 RESID 87 (L): C 176.474 176.474 176.464 0.010 RESID 87 (L): CA 54.549 54.549 53.587 0.962 RESID 87 (L): CB 41.371 41.371 39.623 1.748 RESID 87 (L): H 7.778 7.778 8.010 -0.232 RESID 88 (K): N 119.798 119.798 119.587 0.211 RESID 88 (K): HA 4.248 4.248 4.082 0.166 RESID 88 (K): C 176.594 176.594 177.670 -1.076 RESID 88 (K): CA 57.674 57.674 58.078 -0.404 RESID 88 (K): CB 32.671 32.671 32.478 0.193 RESID 88 (K): H 7.328 7.328 7.671 -0.343 RESID 89 (S): N 117.937 117.937 114.962 2.975 RESID 89 (S): HA 4.785 4.785 4.061 0.724 RESID 89 (S): CA 57.375 57.375 59.290 -1.915 RESID 89 (S): CB 64.838 64.838 62.395 2.443 RESID 89 (S): H 8.197 8.197 8.460 -0.263 RESID 90 (K): HA 4.154 4.154 4.000 0.154 RESID 90 (K): C 177.472 177.472 176.248 1.224 RESID 90 (K): CA 58.394 58.394 57.723 0.671 RESID 90 (K): CB 31.767 31.767 30.797 0.970 RESID 90 (K): H 7.981 7.981 8.465 -0.484 RESID 91 (T): N 113.435 113.435 113.026 0.409 RESID 91 (T): HA 4.342 4.342 4.419 -0.077 RESID 91 (T): C 174.236 174.236 174.093 0.143 RESID 91 (T): CA 61.203 61.203 61.394 -0.191 RESID 91 (T): CB 69.254 69.254 69.174 0.080 RESID 91 (T): H 7.942 7.942 8.300 -0.358 RESID 92 (A): N 129.685 129.685 123.613 6.072 RESID 92 (A): HA 4.178 4.178 4.060 0.118 RESID 92 (A): C 178.710 178.710 177.502 1.208 RESID 92 (A): CA 53.583 53.583 52.882 0.701 RESID 92 (A): CB 18.081 18.081 17.442 0.639 RESID 92 (A): H 8.603 8.603 8.336 0.267 RESID 93 (G): N 109.919 109.919 104.077 5.842 RESID 93 (G): C 176.310 176.310 174.084 2.226 RESID 93 (G): CA 45.505 45.505 44.580 0.925 RESID 93 (G): H 8.823 8.823 7.741 1.082 RESID 94 (K): N 120.949 120.949 122.659 -1.710 RESID 94 (K): HA 3.792 3.792 4.160 -0.368 RESID 94 (K): C 177.630 177.630 177.191 0.439 RESID 94 (K): CA 59.606 59.606 57.662 1.944 RESID 94 (K): CB 33.246 33.246 33.081 0.165 RESID 94 (K): H 7.501 7.501 8.141 -0.640 RESID 95 (Y): N 113.034 113.034 118.758 -5.724 RESID 95 (Y): HA 5.047 5.047 4.755 0.292 RESID 95 (Y): C 176.649 176.649 175.133 1.516 RESID 95 (Y): CA 56.936 56.936 56.716 0.220 RESID 95 (Y): CB 39.000 39.000 37.107 1.893 RESID 95 (Y): H 8.670 8.670 7.913 0.757 RESID 96 (D): N 123.097 123.097 124.083 -0.986 RESID 96 (D): HA 4.329 4.329 4.551 -0.222 RESID 96 (D): C 178.087 178.087 177.781 0.306 RESID 96 (D): CA 58.619 58.619 56.865 1.754 RESID 96 (D): CB 39.570 39.570 41.333 -1.763 RESID 96 (D): H 7.756 7.756 8.190 -0.434 RESID 97 (R): N 118.384 118.384 120.114 -1.730 RESID 97 (R): HA 4.262 4.262 4.159 0.103 RESID 97 (R): C 179.927 179.927 178.496 1.431 RESID 97 (R): CA 59.746 59.746 59.388 0.358 RESID 97 (R): CB 29.794 29.794 29.999 -0.205 RESID 97 (R): H 8.897 8.897 8.504 0.393 RESID 98 (V): N 119.642 119.642 118.269 1.373 RESID 98 (V): HA 3.938 3.938 4.050 -0.112 RESID 98 (V): C 179.630 179.630 178.425 1.205 RESID 98 (V): CA 65.804 65.804 65.581 0.223 RESID 98 (V): CB 32.054 32.054 31.676 0.378 RESID 98 (V): H 7.578 7.578 8.207 -0.629 RESID 99 (Y): N 122.432 122.432 120.788 1.644 RESID 99 (Y): HA 3.934 3.934 4.138 -0.204 RESID 99 (Y): C 176.400 176.400 177.514 -1.114 RESID 99 (Y): CA 62.906 62.906 61.789 1.117 RESID 99 (Y): CB 38.322 38.322 38.356 -0.034 RESID 99 (Y): H 8.635 8.635 8.293 0.342 RESID 100 (N): N 117.211 117.211 118.097 -0.886 RESID 100 (N): HA 4.286 4.286 4.182 0.104 RESID 100 (N): C 178.488 178.488 177.888 0.600 RESID 100 (N): CA 55.856 55.856 56.744 -0.888 RESID 100 (N): CB 37.849 37.849 37.805 0.044 RESID 100 (N): H 9.024 9.024 8.650 0.374 RESID 101 (G): N 105.413 105.413 107.937 -2.524 RESID 101 (G): C 175.833 175.833 175.604 0.229 RESID 101 (G): CA 47.032 47.032 47.000 0.032 RESID 101 (G): H 7.908 7.908 7.694 0.214 RESID 102 (Y): N 126.373 126.373 123.526 2.847 RESID 102 (Y): HA 3.467 3.467 3.995 -0.528 RESID 102 (Y): C 176.016 176.016 177.933 -1.917 RESID 102 (Y): CA 59.553 59.553 60.788 -1.235 RESID 102 (Y): CB 37.890 37.890 38.388 -0.498 RESID 102 (Y): H 7.581 7.581 7.485 0.096 RESID 103 (V): N 117.870 117.870 116.780 1.090 RESID 103 (V): HA 3.142 3.142 3.322 -0.180 RESID 103 (V): C 178.786 178.786 178.179 0.607 RESID 103 (V): CA 66.577 66.577 66.916 -0.339 RESID 103 (V): CB 31.747 31.747 31.054 0.693 RESID 103 (V): H 7.510 7.510 7.625 -0.115 RESID 104 (I): N 116.770 116.770 118.398 -1.628 RESID 104 (I): HA 3.692 3.692 3.589 0.103 RESID 104 (I): C 178.703 178.703 178.385 0.318 RESID 104 (I): CA 63.837 63.837 64.338 -0.501 RESID 104 (I): CB 37.932 37.932 37.742 0.189 RESID 104 (I): H 7.056 7.056 7.445 -0.389 RESID 105 (H): N 121.324 121.324 119.790 1.534 RESID 105 (H): HA 3.952 3.952 4.087 -0.135 RESID 105 (H): C 176.974 176.974 177.785 -0.811 RESID 105 (H): CA 60.150 60.150 60.018 0.132 RESID 105 (H): CB 30.524 30.524 29.612 0.912 RESID 105 (H): H 7.864 7.864 8.077 -0.213 RESID 106 (L): N 115.126 115.126 119.253 -4.127 RESID 106 (L): HA 3.835 3.835 4.129 -0.294 RESID 106 (L): C 177.315 177.315 178.340 -1.025 RESID 106 (L): CA 55.707 55.707 57.630 -1.923 RESID 106 (L): CB 42.041 42.041 41.508 0.533 RESID 106 (L): H 7.517 7.517 7.981 -0.464 RESID 107 (D): N 119.221 119.221 119.107 0.114 RESID 107 (D): HA 4.501 4.501 4.310 0.191 RESID 107 (D): C 175.224 175.224 176.845 -1.621 RESID 107 (D): CA 54.618 54.618 55.649 -1.031 RESID 107 (D): CB 40.765 40.765 40.967 -0.202 RESID 107 (D): H 7.512 7.512 7.786 -0.274 N HA C CA CB H RESID 7 (G): -2.169 ----- 1.205 0.315 ----- -0.198 RESID 8 (N): -1.583 -0.189 1.615 0.365 -2.062 -0.090 RESID 9 (V): -0.488 -0.299 1.366 0.461 -0.991 -0.253 RESID 10 (D): 2.788 -0.155 1.051 1.245 -2.008 0.295 RESID 11 (S): 1.298 -0.319 0.856 1.217 -1.192 -0.018 RESID 12 (N): 1.014 -0.157 0.922 1.018 -0.773 0.085 RESID 13 (Q): 0.370 -0.306 1.326 1.346 -1.340 -0.087 RESID 14 (N): 0.595 -0.319 1.484 0.439 -1.255 -0.269 RESID 15 (K): 3.700 -0.520 2.599 1.561 -1.044 -0.364 RESID 16 (A): 1.299 -0.352 2.015 1.774 -1.428 0.167 RESID 17 (S): -1.870 -0.244 1.723 0.826 0.715 -0.115 RESID 18 (M): -3.998 0.034 1.346 0.642 -0.594 0.016 RESID 19 (L): -1.779 -0.516 2.080 0.956 -1.697 -0.151 RESID 20 (Q): -2.606 -0.324 2.307 0.599 -1.153 -0.294 RESID 21 (A): -1.851 -0.783 2.694 1.502 -1.841 -0.533 RESID 22 (R): -0.541 -0.926 1.667 1.117 -2.483 -0.864 RESID 23 (L): 4.035 -0.705 2.770 1.749 -2.703 -0.531 RESID 24 (N): 1.204 -0.655 2.250 0.647 -2.259 -0.854 RESID 25 (D): 0.921 -0.480 2.652 0.511 -1.621 -0.587 RESID 26 (E): -0.008 -0.948 2.359 1.801 -1.419 -0.341 RESID 27 (A): -0.087 -0.458 2.789 0.612 -1.023 -0.286 RESID 28 (G): 0.182 ----- 1.879 0.448 ----- -0.018 RESID 29 (G): 0.471 ----- 0.934 0.335 ----- -1.008 RESID 30 (T): 2.010 -0.660 1.556 0.960 -2.273 -0.772 RESID 31 (R): 2.686 -0.723 2.080 1.226 -1.001 -0.564 RESID 32 (L): 0.864 -0.617 1.253 1.734 -2.157 -0.267 RESID 33 (L): 2.022 -0.491 0.900 0.794 -0.814 -0.061 RESID 34 (R): 1.175 -0.285 1.223 0.150 -0.615 -0.064 RESID 35 (V): -1.517 -0.236 0.064 0.822 -0.729 -0.143 RESID 36 (H): -0.453 -0.261 -0.041 0.561 -0.187 -0.161 RESID 37 (H): ----- -0.088 0.395 0.969 1.165 ----- RESID 38 (E): -3.887 0.049 1.222 0.259 -0.327 -0.182 RESID 39 (S): 0.149 0.123 0.645 0.806 0.185 0.093 RESID 40 (D): 1.278 0.075 1.220 1.236 0.881 0.032 RESID 41 (T): -1.428 -0.189 0.552 1.556 -0.448 -0.055 RESID 42 (E): -4.530 -0.086 1.049 1.224 0.601 -0.400 RESID 43 (E): -2.347 -0.104 1.258 -0.364 -0.398 0.045 RESID 44 (R): 0.955 0.178 0.393 0.627 0.155 0.080 RESID 45 (G): -5.724 ----- 0.405 0.196 ----- -0.254 RESID 46 (F): -1.830 0.189 1.270 -1.466 -0.276 0.272 RESID 47 (L): 2.310 0.494 0.848 -0.682 0.081 -0.058 RESID 48 (E): 3.215 0.198 -0.588 0.024 0.529 -0.106 RESID 49 (K): -0.605 -0.313 -0.730 0.915 -0.120 -0.186 RESID 50 (A): -1.126 0.193 1.127 -0.057 0.244 -0.219 RESID 51 (A): 1.182 0.222 1.114 0.022 0.022 0.375 RESID 52 (V): 2.079 -0.034 0.183 0.265 0.312 0.463 RESID 53 (K): 0.205 -0.173 -0.731 1.491 0.553 -0.285 RESID 54 (K): -0.188 -0.060 0.852 1.301 0.345 -0.121 RESID 55 (M): 1.819 0.113 -0.945 -0.322 1.811 -0.205 RESID 56 (A): -0.262 -0.056 0.143 -0.244 1.116 0.043 RESID 57 (K): -1.298 -0.116 0.343 0.149 0.164 0.552 RESID 58 (A): 2.082 0.182 1.405 -0.024 -0.696 0.218 RESID 59 (I): -1.530 -0.285 -0.604 -0.641 -0.194 0.070 RESID 60 (M): 0.975 0.035 0.064 0.022 0.266 -0.150 RESID 61 (A): -2.675 0.032 -0.574 0.225 -0.656 -0.168 RESID 62 (D): -2.252 -0.122 -1.892 -0.830 -1.001 -0.491 RESID 63 (P): ----- 0.124 1.755 -0.244 -0.315 ----- RESID 64 (N): -0.766 0.191 -0.728 -0.390 0.698 -0.436 RESID 65 (K): -1.223 0.267 -2.383 -2.664 0.952 0.272 RESID 66 (A): -1.804 -0.313 -2.517 0.784 0.615 -0.330 RESID 67 (D): -3.566 -0.232 -0.962 0.885 0.549 -0.058 RESID 68 (E): -2.585 -0.142 0.439 -0.042 0.486 0.292 RESID 69 (V): 0.561 -0.068 -1.300 0.697 0.667 -0.772 RESID 70 (Y): 0.533 0.175 0.288 -3.659 -2.587 0.474 RESID 71 (K): -1.605 0.223 -0.439 0.347 0.307 0.168 RESID 72 (K): 0.232 0.254 1.492 -0.329 -0.161 -0.412 RESID 73 (W): 2.630 0.026 -0.985 -1.226 1.045 0.494 RESID 74 (A): 2.481 0.054 3.376 0.582 -0.293 1.004 RESID 75 (D): 3.949 0.026 0.426 0.636 -0.489 0.848 RESID 76 (K): 1.692 0.097 -0.505 -0.860 -0.796 -0.478 RESID 77 (G): 3.081 ----- 1.607 0.518 ----- 0.513 RESID 78 (Y): -1.781 -0.248 2.714 0.219 -4.615 -0.146 RESID 79 (T): 7.712 -0.396 0.485 -0.564 1.134 0.592 RESID 80 (L): -3.944 -0.028 1.634 -0.009 -2.182 0.110 RESID 81 (T): 2.376 0.000 0.225 -0.436 -0.133 0.011 RESID 82 (Q): 1.591 -0.052 0.811 0.264 0.210 -0.410 RESID 83 (M): -1.909 0.564 0.049 -2.342 -3.228 0.268 RESID 84 (S): -0.268 -0.019 0.357 0.225 -0.022 0.633 RESID 85 (N): -1.585 0.090 1.540 0.588 0.910 -0.346 RESID 86 (F): 1.063 0.059 0.905 -0.549 -0.171 0.934 RESID 87 (L): -4.511 -0.208 0.010 0.962 1.748 -0.232 RESID 88 (K): 0.211 0.166 -1.076 -0.404 0.193 -0.343 RESID 89 (S): 2.975 0.724 ----- -1.915 2.443 -0.263 RESID 90 (K): ----- 0.154 1.224 0.671 0.970 -0.484 RESID 91 (T): 0.409 -0.077 0.143 -0.191 0.080 -0.358 RESID 92 (A): 6.072 0.118 1.208 0.701 0.639 0.267 RESID 93 (G): 5.842 ----- 2.226 0.925 ----- 1.082 RESID 94 (K): -1.710 -0.368 0.439 1.944 0.165 -0.640 RESID 95 (Y): -5.724 0.292 1.516 0.220 1.893 0.757 RESID 96 (D): -0.986 -0.222 0.306 1.754 -1.763 -0.434 RESID 97 (R): -1.730 0.103 1.431 0.358 -0.205 0.393 RESID 98 (V): 1.373 -0.112 1.205 0.223 0.378 -0.629 RESID 99 (Y): 1.644 -0.204 -1.114 1.117 -0.034 0.342 RESID 100 (N): -0.886 0.104 0.600 -0.888 0.044 0.374 RESID 101 (G): -2.524 ----- 0.229 0.032 ----- 0.214 RESID 102 (Y): 2.847 -0.528 -1.917 -1.235 -0.498 0.096 RESID 103 (V): 1.090 -0.180 0.607 -0.339 0.693 -0.115 RESID 104 (I): -1.628 0.103 0.318 -0.501 0.189 -0.389 RESID 105 (H): 1.534 -0.135 -0.811 0.132 0.912 -0.213 RESID 106 (L): -4.127 -0.294 -1.025 -1.923 0.533 -0.464 RESID 107 (D): 0.114 0.191 -1.621 -1.031 -0.202 -0.274 DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 98 Average Difference: -0.014 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 109 Average Difference: 0.089 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.402 ppm Count: 101 Average Difference: -0.711 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 102 Average Difference: -0.277 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 95 Average Difference: 0.338 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 99 Average Difference: 0.071 +/- 0.412 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.958 -0.478 RESID 6 (S): C 174.995 174.995 173.285 1.710 RESID 6 (S): CA 58.675 58.675 58.185 0.490 RESID 6 (S): CB 63.822 63.822 63.758 0.064 RESID 7 (G): N 110.458 110.458 111.149 -0.691 RESID 7 (G): C 173.853 173.853 172.476 1.377 RESID 7 (G): CA 45.347 45.347 45.109 0.238 RESID 7 (G): H 8.394 8.394 8.448 -0.054 RESID 8 (N): N 119.020 119.020 118.892 0.128 RESID 8 (N): HA 4.757 4.757 5.026 -0.269 RESID 8 (N): C 175.389 175.389 173.805 1.584 RESID 8 (N): CA 53.231 53.231 52.745 0.486 RESID 8 (N): CB 38.959 38.959 40.913 -1.954 RESID 8 (N): H 8.308 8.308 8.424 -0.116 RESID 9 (V): N 120.281 120.281 120.982 -0.701 RESID 9 (V): HA 4.115 4.115 4.355 -0.240 RESID 9 (V): C 175.980 175.980 174.873 1.107 RESID 9 (V): CA 62.468 62.468 61.517 0.951 RESID 9 (V): CB 32.712 32.712 33.999 -1.287 RESID 9 (V): H 8.173 8.173 8.582 -0.409 RESID 10 (D): N 123.840 123.840 124.585 -0.745 RESID 10 (D): HA 4.624 4.624 4.915 -0.291 RESID 10 (D): C 176.599 176.599 175.211 1.388 RESID 10 (D): CA 54.390 54.390 53.401 0.989 RESID 10 (D): CB 41.343 41.343 42.265 -0.922 RESID 10 (D): H 8.418 8.418 8.269 0.149 RESID 11 (S): N 117.003 117.003 114.266 2.737 RESID 11 (S): HA 4.395 4.395 4.863 -0.468 RESID 11 (S): C 174.834 174.834 173.003 1.831 RESID 11 (S): CA 58.886 58.886 57.778 1.108 RESID 11 (S): CB 63.740 63.740 65.208 -1.468 RESID 11 (S): H 8.312 8.312 8.621 -0.309 RESID 12 (N): N 120.512 120.512 118.648 1.864 RESID 12 (N): HA 4.685 4.685 5.208 -0.523 RESID 12 (N): C 175.646 175.646 173.208 2.438 RESID 12 (N): CA 53.793 53.793 52.429 1.364 RESID 12 (N): CB 38.630 38.630 40.222 -1.592 RESID 12 (N): H 8.511 8.511 8.730 -0.219 RESID 13 (Q): N 120.057 120.057 118.874 1.183 RESID 13 (Q): HA 4.238 4.238 4.794 -0.556 RESID 13 (Q): C 175.988 175.988 173.696 2.292 RESID 13 (Q): CA 56.447 56.447 55.001 1.446 RESID 13 (Q): CB 29.137 29.137 31.373 -2.236 RESID 13 (Q): H 8.258 8.258 9.090 -0.832 RESID 14 (N): N 119.323 119.323 118.687 0.636 RESID 14 (N): HA 4.685 4.685 4.940 -0.255 RESID 14 (N): C 175.552 175.552 173.800 1.752 RESID 14 (N): CA 53.565 53.565 52.418 1.147 RESID 14 (N): CB 38.763 38.763 40.306 -1.543 RESID 14 (N): H 8.377 8.377 8.486 -0.109 RESID 15 (K): N 121.938 121.938 120.505 1.433 RESID 15 (K): HA 4.214 4.214 4.565 -0.351 RESID 15 (K): C 176.933 176.933 175.513 1.420 RESID 15 (K): CA 57.235 57.235 55.891 1.344 RESID 15 (K): CB 32.753 32.753 32.098 0.655 RESID 15 (K): H 8.224 8.224 8.686 -0.462 RESID 16 (A): N 123.956 123.956 127.371 -3.415 RESID 16 (A): HA 4.274 4.274 4.387 -0.113 RESID 16 (A): C 178.593 178.593 177.036 1.557 RESID 16 (A): CA 53.442 53.442 52.665 0.777 RESID 16 (A): CB 18.863 18.863 19.315 -0.452 RESID 16 (A): H 8.292 8.292 8.566 -0.274 RESID 17 (S): N 114.462 114.462 112.603 1.859 RESID 17 (S): HA 4.365 4.365 4.153 0.212 RESID 17 (S): C 175.370 175.370 174.595 0.775 RESID 17 (S): CA 59.077 59.077 58.728 0.349 RESID 17 (S): CB 63.383 63.383 62.059 1.324 RESID 17 (S): H 8.200 8.200 8.245 -0.045 RESID 18 (M): N 121.999 121.999 117.777 4.222 RESID 18 (M): HA 4.429 4.429 4.556 -0.127 RESID 18 (M): C 176.829 176.829 175.381 1.448 RESID 18 (M): CA 56.357 56.357 56.047 0.310 RESID 18 (M): CB 32.630 32.630 33.567 -0.937 RESID 18 (M): H 8.214 8.214 7.615 0.599 RESID 19 (L): N 122.083 122.083 120.152 1.931 RESID 19 (L): HA 4.256 4.256 4.873 -0.617 RESID 19 (L): C 177.774 177.774 174.696 3.078 RESID 19 (L): CA 56.111 56.111 54.174 1.937 RESID 19 (L): CB 42.041 42.041 44.022 -1.981 RESID 19 (L): H 8.076 8.076 8.203 -0.127 RESID 20 (Q): N 120.123 120.123 122.434 -2.311 RESID 20 (Q): HA 4.207 4.207 4.507 -0.300 RESID 20 (Q): C 176.166 176.166 173.830 2.336 RESID 20 (Q): CA 56.409 56.409 55.274 1.135 RESID 20 (Q): CB 29.196 29.196 30.701 -1.505 RESID 20 (Q): H 8.174 8.174 8.623 -0.449 RESID 21 (A): N 124.216 124.216 126.030 -1.814 RESID 21 (A): HA 4.254 4.254 4.725 -0.471 RESID 21 (A): C 178.034 178.034 177.182 0.852 RESID 21 (A): CA 53.126 53.126 52.292 0.834 RESID 21 (A): CB 19.071 19.071 20.161 -1.090 RESID 21 (A): H 8.151 8.151 8.583 -0.432 RESID 22 (R): N 119.591 119.591 121.302 -1.711 RESID 22 (R): HA 4.308 4.308 4.574 -0.266 RESID 22 (R): C 176.750 176.750 174.745 2.005 RESID 22 (R): CA 56.427 56.427 56.104 0.323 RESID 22 (R): CB 30.616 30.616 30.673 -0.057 RESID 22 (R): H 8.147 8.147 8.915 -0.768 RESID 23 (L): N 122.553 122.553 117.849 4.704 RESID 23 (L): HA 4.274 4.274 4.626 -0.352 RESID 23 (L): C 177.547 177.547 174.898 2.649 RESID 23 (L): CA 55.690 55.690 54.130 1.560 RESID 23 (L): CB 42.082 42.082 43.663 -1.581 RESID 23 (L): H 8.220 8.220 7.670 0.550 RESID 24 (N): N 118.666 118.666 120.819 -2.153 RESID 24 (N): HA 4.673 4.673 5.069 -0.396 RESID 24 (N): C 175.246 175.246 174.231 1.015 RESID 24 (N): CA 53.565 53.565 53.251 0.314 RESID 24 (N): CB 38.836 38.836 39.406 -0.570 RESID 24 (N): H 8.351 8.351 8.477 -0.126 RESID 25 (D): N 120.897 120.897 123.307 -2.410 RESID 25 (D): HA 4.576 4.576 4.762 -0.186 RESID 25 (D): C 176.732 176.732 176.920 -0.188 RESID 25 (D): CA 54.706 54.706 55.057 -0.351 RESID 25 (D): CB 41.219 41.219 41.599 -0.380 RESID 25 (D): H 8.234 8.234 8.771 -0.537 RESID 26 (E): N 121.168 121.168 120.297 0.871 RESID 26 (E): HA 4.214 4.214 4.279 -0.065 RESID 26 (E): C 176.857 176.857 175.896 0.961 RESID 26 (E): CA 57.247 57.247 56.627 0.620 RESID 26 (E): CB 29.959 29.959 29.860 0.099 RESID 26 (E): H 8.368 8.368 8.612 -0.244 RESID 27 (A): N 124.100 124.100 121.711 2.389 RESID 27 (A): HA 4.317 4.317 4.174 0.143 RESID 27 (A): C 178.520 178.520 177.588 0.932 RESID 27 (A): CA 52.986 52.986 52.858 0.128 RESID 27 (A): CB 18.945 18.945 17.376 1.569 RESID 27 (A): H 8.289 8.289 7.973 0.316 RESID 28 (G): N 107.844 107.844 106.478 1.366 RESID 28 (G): C 175.019 175.019 174.909 0.110 RESID 28 (G): CA 45.628 45.628 44.778 0.850 RESID 28 (G): H 8.315 8.315 8.431 -0.116 RESID 29 (G): N 108.754 108.754 108.877 -0.123 RESID 29 (G): C 174.659 174.659 174.362 0.297 RESID 29 (G): CA 45.487 45.487 45.367 0.119 RESID 29 (G): H 8.266 8.266 8.335 -0.069 RESID 30 (T): N 114.068 114.068 113.976 0.092 RESID 30 (T): HA 4.301 4.301 4.316 -0.015 RESID 30 (T): C 174.789 174.789 173.428 1.361 RESID 30 (T): CA 62.327 62.327 62.080 0.247 RESID 30 (T): CB 69.553 69.553 69.823 -0.271 RESID 30 (T): H 8.111 8.111 7.851 0.260 RESID 31 (R): N 123.536 123.536 127.261 -3.725 RESID 31 (R): HA 4.299 4.299 4.681 -0.382 RESID 31 (R): C 176.125 176.125 175.392 0.733 RESID 31 (R): CA 56.462 56.462 55.632 0.831 RESID 31 (R): CB 30.657 30.657 30.668 -0.011 RESID 31 (R): H 8.343 8.343 8.577 -0.234 RESID 32 (L): N 122.865 122.865 125.336 -2.471 RESID 32 (L): HA 4.319 4.319 4.476 -0.157 RESID 32 (L): C 177.036 177.036 176.246 0.790 RESID 32 (L): CA 55.233 55.233 54.202 1.031 RESID 32 (L): CB 42.264 42.264 42.536 -0.272 RESID 32 (L): H 8.203 8.203 8.559 -0.356 RESID 33 (L): N 123.054 123.054 127.714 -4.660 RESID 33 (L): HA 4.336 4.336 4.635 -0.299 RESID 33 (L): C 177.022 177.022 175.843 1.179 RESID 33 (L): CA 55.069 55.069 54.339 0.730 RESID 33 (L): CB 42.288 42.288 43.236 -0.948 RESID 33 (L): H 8.150 8.150 8.445 -0.295 RESID 34 (R): N 122.226 122.226 127.127 -4.901 RESID 34 (R): HA 4.337 4.337 4.361 -0.024 RESID 34 (R): C 175.950 175.950 176.703 -0.753 RESID 34 (R): CA 55.918 55.918 56.495 -0.577 RESID 34 (R): CB 30.781 30.781 30.088 0.693 RESID 34 (R): H 8.248 8.248 8.647 -0.399 RESID 35 (V): N 121.294 121.294 121.761 -0.467 RESID 35 (V): HA 4.041 4.041 4.240 -0.199 RESID 35 (V): C 175.709 175.709 175.288 0.421 RESID 35 (V): CA 62.240 62.240 62.400 -0.160 RESID 35 (V): CB 32.753 32.753 31.525 1.228 RESID 35 (V): H 8.107 8.107 8.410 -0.303 RESID 36 (H): N 123.522 123.522 119.971 3.551 RESID 36 (H): HA 4.598 4.598 4.423 0.175 RESID 36 (H): C 174.825 174.825 174.413 0.412 RESID 36 (H): CA 56.111 56.111 55.532 0.579 RESID 36 (H): CB 30.944 30.944 31.674 -0.730 RESID 36 (H): H 8.410 8.410 8.008 0.402 RESID 37 (H): HA 4.600 4.600 4.809 -0.209 RESID 37 (H): C 175.173 175.173 174.255 0.918 RESID 37 (H): CA 56.217 56.217 55.700 0.517 RESID 37 (H): CB 31.027 31.027 28.240 2.787 RESID 38 (E): N 122.826 122.826 120.572 2.254 RESID 38 (E): HA 4.255 4.255 4.595 -0.340 RESID 38 (E): C 176.483 176.483 175.233 1.250 RESID 38 (E): CA 56.919 56.919 55.022 1.897 RESID 38 (E): CB 30.328 30.328 31.027 -0.699 RESID 38 (E): H 8.569 8.569 7.885 0.684 RESID 39 (S): N 116.398 116.398 115.015 1.383 RESID 39 (S): HA 4.454 4.454 4.469 -0.015 RESID 39 (S): C 174.497 174.497 174.324 0.173 RESID 39 (S): CA 58.552 58.552 57.700 0.852 RESID 39 (S): CB 64.028 64.028 63.647 0.381 RESID 39 (S): H 8.444 8.444 8.421 0.023 RESID 40 (D): N 122.831 122.831 120.322 2.509 RESID 40 (D): HA 4.672 4.672 4.725 -0.053 RESID 40 (D): C 176.783 176.783 176.143 0.640 RESID 40 (D): CA 54.759 54.759 53.686 1.073 RESID 40 (D): CB 41.014 41.014 41.605 -0.591 RESID 40 (D): H 8.469 8.469 8.347 0.122 RESID 41 (T): N 113.679 113.679 114.603 -0.924 RESID 41 (T): HA 4.181 4.181 4.841 -0.660 RESID 41 (T): C 175.314 175.314 173.452 1.862 RESID 41 (T): CA 62.819 62.819 62.296 0.523 RESID 41 (T): CB 69.576 69.576 68.973 0.603 RESID 41 (T): H 8.066 8.066 8.202 -0.136 RESID 42 (E): N 122.776 122.776 122.466 0.310 RESID 42 (E): HA 4.208 4.208 4.324 -0.116 RESID 42 (E): C 177.129 177.129 177.134 -0.005 RESID 42 (E): CA 57.322 57.322 56.145 1.177 RESID 42 (E): CB 30.000 30.000 29.336 0.664 RESID 42 (E): H 8.343 8.343 8.362 -0.019 RESID 43 (E): N 121.898 121.898 120.024 1.874 RESID 43 (E): HA 4.211 4.211 4.363 -0.152 RESID 43 (E): C 177.313 177.313 178.830 -1.517 RESID 43 (E): CA 57.453 57.453 59.881 -2.428 RESID 43 (E): CB 29.959 29.959 29.313 0.646 RESID 43 (E): H 8.397 8.397 8.840 -0.443 RESID 44 (R): N 121.336 121.336 117.860 3.476 RESID 44 (R): HA 4.226 4.226 4.143 0.083 RESID 44 (R): C 178.048 178.048 177.734 0.314 RESID 44 (R): CA 57.779 57.779 58.779 -1.000 RESID 44 (R): CB 30.366 30.366 30.173 0.193 RESID 44 (R): H 8.401 8.401 8.045 0.356 RESID 45 (G): N 109.098 109.098 103.889 5.209 RESID 45 (G): C 175.522 175.522 175.238 0.284 RESID 45 (G): CA 46.400 46.400 45.282 1.119 RESID 45 (G): H 8.536 8.536 7.586 0.950 RESID 46 (F): N 121.592 121.592 124.338 -2.746 RESID 46 (F): HA 4.417 4.417 4.128 0.289 RESID 46 (F): C 177.561 177.561 176.669 0.892 RESID 46 (F): CA 60.080 60.080 61.443 -1.363 RESID 46 (F): CB 38.911 38.911 38.961 -0.050 RESID 46 (F): H 8.071 8.071 8.436 -0.365 RESID 47 (L): N 121.344 121.344 118.757 2.587 RESID 47 (L): HA 4.042 4.042 3.267 0.775 RESID 47 (L): C 179.621 179.621 178.655 0.966 RESID 47 (L): CA 57.460 57.460 57.596 -0.136 RESID 47 (L): CB 41.637 41.637 41.468 0.169 RESID 47 (L): H 8.215 8.215 7.616 0.599 RESID 48 (E): N 121.986 121.986 118.857 3.129 RESID 48 (E): HA 3.988 3.988 3.634 0.354 RESID 48 (E): C 177.573 177.573 178.580 -1.007 RESID 48 (E): CA 59.307 59.307 59.135 0.172 RESID 48 (E): CB 29.648 29.648 28.578 1.070 RESID 48 (E): H 8.225 8.225 7.759 0.466 RESID 49 (K): N 118.759 118.759 118.961 -0.202 RESID 49 (K): HA 3.243 3.243 3.794 -0.551 RESID 49 (K): C 177.659 177.659 178.635 -0.976 RESID 49 (K): CA 59.886 59.886 60.137 -0.251 RESID 49 (K): CB 32.302 32.302 32.361 -0.060 RESID 49 (K): H 7.790 7.790 8.303 -0.513 RESID 50 (A): N 120.023 120.023 120.566 -0.543 RESID 50 (A): HA 3.959 3.959 3.811 0.148 RESID 50 (A): C 180.486 180.486 178.814 1.672 RESID 50 (A): CA 54.882 54.882 54.939 -0.057 RESID 50 (A): CB 17.877 17.877 17.895 -0.018 RESID 50 (A): H 7.798 7.798 7.227 0.571 RESID 51 (A): N 121.955 121.955 121.573 0.382 RESID 51 (A): HA 4.113 4.113 3.904 0.209 RESID 51 (A): C 180.762 180.762 179.437 1.325 RESID 51 (A): CA 55.111 55.111 55.142 -0.031 RESID 51 (A): CB 18.041 18.041 17.964 0.077 RESID 51 (A): H 7.809 7.809 7.648 0.161 RESID 52 (V): N 120.415 120.415 118.444 1.971 RESID 52 (V): HA 3.650 3.650 3.595 0.055 RESID 52 (V): C 178.567 178.567 178.486 0.081 RESID 52 (V): CA 67.227 67.227 65.835 1.392 RESID 52 (V): CB 31.110 31.110 29.916 1.194 RESID 52 (V): H 7.944 7.944 7.761 0.183 RESID 53 (K): N 119.231 119.231 119.221 0.010 RESID 53 (K): HA 3.564 3.564 3.721 -0.157 RESID 53 (K): C 178.546 178.546 178.992 -0.446 RESID 53 (K): CA 60.720 60.720 58.986 1.734 RESID 53 (K): CB 32.251 32.251 31.689 0.562 RESID 53 (K): H 8.132 8.132 7.801 0.331 RESID 54 (K): N 119.514 119.514 119.450 0.064 RESID 54 (K): HA 3.993 3.993 3.825 0.168 RESID 54 (K): C 179.987 179.987 179.087 0.900 RESID 54 (K): CA 60.237 60.237 59.811 0.426 RESID 54 (K): CB 32.483 32.483 32.245 0.238 RESID 54 (K): H 7.956 7.956 8.210 -0.254 RESID 55 (M): N 119.732 119.732 116.447 3.285 RESID 55 (M): HA 4.251 4.251 3.933 0.318 RESID 55 (M): C 177.536 177.536 178.362 -0.826 RESID 55 (M): CA 58.396 58.396 58.690 -0.294 RESID 55 (M): CB 34.228 34.228 31.368 2.860 RESID 55 (M): H 7.816 7.816 7.940 -0.124 RESID 56 (A): N 122.295 122.295 122.142 0.153 RESID 56 (A): HA 4.152 4.152 4.007 0.145 RESID 56 (A): C 179.615 179.615 179.635 -0.020 RESID 56 (A): CA 55.338 55.338 55.314 0.024 RESID 56 (A): CB 19.106 19.106 17.966 1.140 RESID 56 (A): H 8.724 8.724 7.760 0.964 RESID 57 (K): N 117.704 117.704 119.050 -1.346 RESID 57 (K): HA 4.084 4.084 3.944 0.140 RESID 57 (K): C 179.358 179.358 178.915 0.443 RESID 57 (K): CA 59.974 59.974 59.546 0.428 RESID 57 (K): CB 32.501 32.501 32.307 0.194 RESID 57 (K): H 8.444 8.444 7.897 0.547 RESID 58 (A): N 122.736 122.736 121.187 1.549 RESID 58 (A): HA 4.171 4.171 4.018 0.153 RESID 58 (A): C 180.708 180.708 179.678 1.030 RESID 58 (A): CA 55.111 55.111 55.087 0.023 RESID 58 (A): CB 17.548 17.548 17.929 -0.381 RESID 58 (A): H 7.701 7.701 7.547 0.154 RESID 59 (I): N 117.672 117.672 118.705 -1.033 RESID 59 (I): HA 3.673 3.673 3.936 -0.263 RESID 59 (I): C 177.728 177.728 178.488 -0.760 RESID 59 (I): CA 63.978 63.978 64.679 -0.701 RESID 59 (I): CB 37.813 37.813 37.812 0.001 RESID 59 (I): H 7.547 7.547 7.244 0.303 RESID 60 (M): N 117.653 117.653 116.599 1.054 RESID 60 (M): HA 4.098 4.098 4.158 -0.060 RESID 60 (M): C 178.085 178.085 177.337 0.748 RESID 60 (M): CA 58.060 58.060 57.922 0.138 RESID 60 (M): CB 32.178 32.178 31.862 0.316 RESID 60 (M): H 7.718 7.718 8.026 -0.308 RESID 61 (A): N 118.874 118.874 120.620 -1.746 RESID 61 (A): HA 4.274 4.274 4.290 -0.016 RESID 61 (A): C 177.758 177.758 177.775 -0.017 RESID 61 (A): CA 53.442 53.442 53.159 0.283 RESID 61 (A): CB 19.068 19.068 20.032 -0.964 RESID 61 (A): H 7.513 7.513 7.610 -0.097 RESID 62 (D): N 115.735 115.735 115.956 -0.221 RESID 62 (D): HA 4.933 4.933 5.126 -0.193 RESID 62 (D): C 172.960 172.960 174.528 -1.568 RESID 62 (D): CA 51.124 51.124 51.499 -0.375 RESID 62 (D): CB 41.384 41.384 43.886 -2.502 RESID 62 (D): H 7.615 7.615 7.753 -0.138 RESID 63 (P): HA 4.446 4.446 4.384 0.062 RESID 63 (P): C 179.157 179.157 178.557 0.600 RESID 63 (P): CA 64.399 64.399 65.495 -1.096 RESID 63 (P): CB 32.260 32.260 32.353 -0.093 RESID 64 (N): N 115.566 115.566 118.987 -3.421 RESID 64 (N): HA 4.552 4.552 4.427 0.125 RESID 64 (N): C 176.867 176.867 177.091 -0.224 RESID 64 (N): CA 55.321 55.321 56.652 -1.331 RESID 64 (N): CB 37.901 37.901 37.660 0.242 RESID 64 (N): H 8.094 8.094 8.796 -0.702 RESID 65 (K): N 118.691 118.691 118.888 -0.197 RESID 65 (K): HA 4.178 4.178 4.237 -0.059 RESID 65 (K): C 175.844 175.844 177.924 -2.080 RESID 65 (K): CA 56.234 56.234 58.504 -2.270 RESID 65 (K): CB 32.877 32.877 31.562 1.315 RESID 65 (K): H 8.185 8.185 8.179 0.006 RESID 66 (A): N 120.147 120.147 121.578 -1.431 RESID 66 (A): HA 3.042 3.042 3.587 -0.545 RESID 66 (A): C 176.697 176.697 178.721 -2.024 RESID 66 (A): CA 55.812 55.812 55.008 0.804 RESID 66 (A): CB 18.234 18.234 18.049 0.185 RESID 66 (A): H 7.233 7.233 8.240 -1.007 RESID 67 (D): N 114.524 114.524 119.441 -4.917 RESID 67 (D): HA 4.173 4.173 4.431 -0.258 RESID 67 (D): C 178.071 178.071 177.951 0.120 RESID 67 (D): CA 58.368 58.368 57.351 1.017 RESID 67 (D): CB 40.644 40.644 40.509 0.135 RESID 67 (D): H 8.114 8.114 7.810 0.304 RESID 68 (E): N 117.486 117.486 119.357 -1.871 RESID 68 (E): HA 3.893 3.893 3.844 0.049 RESID 68 (E): C 178.885 178.885 179.081 -0.196 RESID 68 (E): CA 58.745 58.745 59.003 -0.258 RESID 68 (E): CB 29.661 29.661 29.101 0.560 RESID 68 (E): H 7.846 7.846 7.568 0.278 RESID 69 (V): N 120.957 120.957 120.799 0.158 RESID 69 (V): HA 3.046 3.046 3.138 -0.092 RESID 69 (V): C 176.618 176.618 178.201 -1.583 RESID 69 (V): CA 66.453 66.453 66.079 0.374 RESID 69 (V): CB 31.039 31.039 30.518 0.520 RESID 69 (V): H 7.325 7.325 7.276 0.049 RESID 70 (Y): N 117.638 117.638 118.457 -0.819 RESID 70 (Y): HA 4.175 4.175 3.984 0.191 RESID 70 (Y): C 178.493 178.493 177.896 0.597 RESID 70 (Y): CA 57.481 57.481 60.455 -2.974 RESID 70 (Y): CB 33.863 33.863 36.867 -3.004 RESID 70 (Y): H 8.483 8.483 7.965 0.518 RESID 71 (K): N 117.283 117.283 116.917 0.366 RESID 71 (K): HA 4.214 4.214 4.296 -0.082 RESID 71 (K): C 178.790 178.790 178.921 -0.131 RESID 71 (K): CA 59.793 59.793 58.545 1.248 RESID 71 (K): CB 32.507 32.507 32.852 -0.345 RESID 71 (K): H 7.754 7.754 7.621 0.133 RESID 72 (K): N 120.053 120.053 120.537 -0.484 RESID 72 (K): HA 4.141 4.141 3.952 0.189 RESID 72 (K): C 180.399 180.399 178.966 1.433 RESID 72 (K): CA 59.728 59.728 59.606 0.122 RESID 72 (K): CB 32.014 32.014 32.221 -0.207 RESID 72 (K): H 7.386 7.386 7.827 -0.441 RESID 73 (W): N 121.910 121.910 119.534 2.376 RESID 73 (W): HA 4.513 4.513 4.379 0.134 RESID 73 (W): C 177.981 177.981 178.531 -0.550 RESID 73 (W): CA 57.915 57.915 59.550 -1.635 RESID 73 (W): CB 29.562 29.562 28.482 1.080 RESID 73 (W): H 8.659 8.659 8.178 0.481 RESID 74 (A): N 123.471 123.471 119.860 3.611 RESID 74 (A): HA 4.492 4.492 4.171 0.321 RESID 74 (A): C 182.881 182.881 179.810 3.071 RESID 74 (A): CA 55.349 55.349 55.114 0.235 RESID 74 (A): CB 18.392 18.392 18.304 0.088 RESID 74 (A): H 9.137 9.137 8.193 0.944 RESID 75 (D): N 121.896 121.896 118.348 3.548 RESID 75 (D): HA 4.464 4.464 4.419 0.045 RESID 75 (D): C 178.714 178.714 178.041 0.673 RESID 75 (D): CA 57.094 57.094 56.552 0.542 RESID 75 (D): CB 40.585 40.585 40.869 -0.284 RESID 75 (D): H 8.804 8.804 8.114 0.690 RESID 76 (K): N 118.966 118.966 117.599 1.367 RESID 76 (K): HA 4.029 4.029 3.958 0.071 RESID 76 (K): C 176.868 176.868 177.267 -0.399 RESID 76 (K): CA 56.497 56.497 56.875 -0.378 RESID 76 (K): CB 31.685 31.685 32.520 -0.835 RESID 76 (K): H 7.630 7.630 7.992 -0.362 RESID 77 (G): N 107.310 107.310 105.142 2.168 RESID 77 (G): C 175.407 175.407 174.055 1.352 RESID 77 (G): CA 45.189 45.189 44.459 0.730 RESID 77 (G): H 7.901 7.901 7.579 0.322 RESID 78 (Y): N 117.917 117.917 120.057 -2.140 RESID 78 (Y): HA 5.292 5.292 4.780 0.512 RESID 78 (Y): C 178.422 178.422 175.102 3.320 RESID 78 (Y): CA 55.545 55.545 56.543 -0.998 RESID 78 (Y): CB 36.781 36.781 39.783 -3.002 RESID 78 (Y): H 7.506 7.506 7.729 -0.223 RESID 79 (T): N 119.420 119.420 112.154 7.266 RESID 79 (T): HA 4.518 4.518 4.725 -0.207 RESID 79 (T): C 175.648 175.648 175.629 0.019 RESID 79 (T): CA 60.027 60.027 60.193 -0.166 RESID 79 (T): CB 71.622 71.622 71.480 0.142 RESID 79 (T): H 8.957 8.957 8.160 0.797 RESID 80 (L): N 119.655 119.655 122.725 -3.070 RESID 80 (L): HA 4.180 4.180 4.058 0.122 RESID 80 (L): C 180.085 180.085 178.930 1.155 RESID 80 (L): CA 58.913 58.913 58.990 -0.077 RESID 80 (L): CB 39.653 39.653 41.214 -1.561 RESID 80 (L): H 9.005 9.005 8.792 0.213 RESID 81 (T): N 115.259 115.259 112.716 2.543 RESID 81 (T): HA 3.939 3.939 3.919 0.020 RESID 81 (T): C 177.000 177.000 176.387 0.613 RESID 81 (T): CA 66.349 66.349 66.597 -0.248 RESID 81 (T): CB 68.591 68.591 68.562 0.029 RESID 81 (T): H 8.135 8.135 8.133 0.002 RESID 82 (Q): N 121.304 121.304 119.497 1.807 RESID 82 (Q): HA 3.653 3.653 3.865 -0.212 RESID 82 (Q): C 178.354 178.354 178.019 0.335 RESID 82 (Q): CA 58.640 58.640 57.890 0.750 RESID 82 (Q): CB 28.914 28.914 28.540 0.374 RESID 82 (Q): H 7.641 7.641 7.514 0.127 RESID 83 (M): N 117.464 117.464 119.819 -2.355 RESID 83 (M): HA 4.425 4.425 3.956 0.469 RESID 83 (M): C 177.906 177.906 178.268 -0.362 RESID 83 (M): CA 55.462 55.462 58.257 -2.795 RESID 83 (M): CB 29.014 29.014 32.035 -3.022 RESID 83 (M): H 8.665 8.665 8.580 0.085 RESID 84 (S): N 114.879 114.879 115.171 -0.292 RESID 84 (S): HA 3.689 3.689 4.040 -0.351 RESID 84 (S): C 176.666 176.666 175.917 0.749 RESID 84 (S): CA 61.347 61.347 61.484 -0.137 RESID 84 (S): CB 62.356 62.356 62.876 -0.520 RESID 84 (S): H 8.607 8.607 7.999 0.608 RESID 85 (N): N 117.904 117.904 117.484 0.420 RESID 85 (N): HA 4.415 4.415 4.314 0.102 RESID 85 (N): C 177.997 177.997 177.962 0.035 RESID 85 (N): CA 55.953 55.953 55.558 0.395 RESID 85 (N): CB 38.260 38.260 38.074 0.186 RESID 85 (N): H 7.204 7.204 7.616 -0.412 RESID 86 (F): N 118.316 118.316 118.345 -0.029 RESID 86 (F): HA 4.428 4.428 4.219 0.209 RESID 86 (F): C 177.478 177.478 176.863 0.615 RESID 86 (F): CA 58.394 58.394 60.123 -1.729 RESID 86 (F): CB 38.835 38.835 38.945 -0.110 RESID 86 (F): H 8.367 8.367 7.395 0.972 RESID 87 (L): N 112.533 112.533 116.705 -4.172 RESID 87 (L): HA 4.100 4.100 4.025 0.075 RESID 87 (L): C 176.474 176.474 176.737 -0.263 RESID 87 (L): CA 54.549 54.549 53.957 0.592 RESID 87 (L): CB 41.371 41.371 39.737 1.634 RESID 87 (L): H 7.778 7.778 7.946 -0.168 RESID 88 (K): N 119.798 119.798 119.427 0.371 RESID 88 (K): HA 4.248 4.248 4.065 0.183 RESID 88 (K): C 176.594 176.594 177.667 -1.073 RESID 88 (K): CA 57.674 57.674 58.520 -0.846 RESID 88 (K): CB 32.671 32.671 32.441 0.230 RESID 88 (K): H 7.328 7.328 7.218 0.110 RESID 89 (S): N 117.937 117.937 114.527 3.410 RESID 89 (S): HA 4.785 4.785 4.175 0.610 RESID 89 (S): CA 57.375 57.375 58.910 -1.535 RESID 89 (S): CB 64.838 64.838 62.482 2.356 RESID 89 (S): H 8.197 8.197 8.369 -0.172 RESID 90 (K): HA 4.154 4.154 3.973 0.181 RESID 90 (K): C 177.472 177.472 175.714 1.758 RESID 90 (K): CA 58.394 58.394 57.691 0.702 RESID 90 (K): CB 31.767 31.767 30.495 1.272 RESID 90 (K): H 7.981 7.981 8.466 -0.485 RESID 91 (T): N 113.435 113.435 113.885 -0.450 RESID 91 (T): HA 4.342 4.342 4.518 -0.176 RESID 91 (T): C 174.236 174.236 175.165 -0.929 RESID 91 (T): CA 61.203 61.203 61.357 -0.154 RESID 91 (T): CB 69.254 69.254 71.251 -1.997 RESID 91 (T): H 7.942 7.942 7.516 0.426 RESID 92 (A): N 129.685 129.685 129.427 0.258 RESID 92 (A): HA 4.178 4.178 4.102 0.076 RESID 92 (A): C 178.710 178.710 177.960 0.750 RESID 92 (A): CA 53.583 53.583 54.275 -0.692 RESID 92 (A): CB 18.081 18.081 18.994 -0.913 RESID 92 (A): H 8.603 8.603 8.644 -0.041 RESID 93 (G): N 109.919 109.919 105.799 4.120 RESID 93 (G): C 176.310 176.310 174.089 2.221 RESID 93 (G): CA 45.505 45.505 44.894 0.612 RESID 93 (G): H 8.823 8.823 7.964 0.859 RESID 94 (K): N 120.949 120.949 124.119 -3.170 RESID 94 (K): HA 3.792 3.792 4.130 -0.338 RESID 94 (K): C 177.630 177.630 177.321 0.309 RESID 94 (K): CA 59.606 59.606 58.289 1.317 RESID 94 (K): CB 33.246 33.246 32.909 0.337 RESID 94 (K): H 7.501 7.501 8.193 -0.692 RESID 95 (Y): N 113.034 113.034 117.427 -4.393 RESID 95 (Y): HA 5.047 5.047 4.733 0.314 RESID 95 (Y): C 176.649 176.649 175.528 1.121 RESID 95 (Y): CA 56.936 56.936 57.254 -0.318 RESID 95 (Y): CB 39.000 39.000 37.096 1.905 RESID 95 (Y): H 8.670 8.670 8.332 0.338 RESID 96 (D): N 123.097 123.097 122.447 0.650 RESID 96 (D): HA 4.329 4.329 4.497 -0.168 RESID 96 (D): C 178.087 178.087 177.767 0.320 RESID 96 (D): CA 58.619 58.619 57.097 1.522 RESID 96 (D): CB 39.570 39.570 40.986 -1.416 RESID 96 (D): H 7.756 7.756 8.260 -0.504 RESID 97 (R): N 118.384 118.384 119.303 -0.919 RESID 97 (R): HA 4.262 4.262 4.206 0.056 RESID 97 (R): C 179.927 179.927 178.779 1.148 RESID 97 (R): CA 59.746 59.746 59.209 0.537 RESID 97 (R): CB 29.794 29.794 30.409 -0.615 RESID 97 (R): H 8.897 8.897 8.420 0.477 RESID 98 (V): N 119.642 119.642 118.739 0.903 RESID 98 (V): HA 3.938 3.938 4.109 -0.171 RESID 98 (V): C 179.630 179.630 178.544 1.086 RESID 98 (V): CA 65.804 65.804 65.523 0.281 RESID 98 (V): CB 32.054 32.054 32.390 -0.336 RESID 98 (V): H 7.578 7.578 7.452 0.126 RESID 99 (Y): N 122.432 122.432 121.718 0.714 RESID 99 (Y): HA 3.934 3.934 4.133 -0.199 RESID 99 (Y): C 176.400 176.400 177.295 -0.895 RESID 99 (Y): CA 62.906 62.906 62.079 0.827 RESID 99 (Y): CB 38.322 38.322 38.484 -0.162 RESID 99 (Y): H 8.635 8.635 8.845 -0.210 RESID 100 (N): N 117.211 117.211 117.877 -0.666 RESID 100 (N): HA 4.286 4.286 4.319 -0.033 RESID 100 (N): C 178.488 178.488 177.648 0.840 RESID 100 (N): CA 55.856 55.856 56.640 -0.784 RESID 100 (N): CB 37.849 37.849 38.006 -0.157 RESID 100 (N): H 9.024 9.024 8.480 0.544 RESID 101 (G): N 105.413 105.413 108.144 -2.731 RESID 101 (G): C 175.833 175.833 175.825 0.008 RESID 101 (G): CA 47.032 47.032 47.224 -0.192 RESID 101 (G): H 7.908 7.908 7.842 0.066 RESID 102 (Y): N 126.373 126.373 123.571 2.802 RESID 102 (Y): HA 3.467 3.467 4.013 -0.546 RESID 102 (Y): C 176.016 176.016 178.031 -2.015 RESID 102 (Y): CA 59.553 59.553 60.176 -0.623 RESID 102 (Y): CB 37.890 37.890 38.250 -0.360 RESID 102 (Y): H 7.581 7.581 7.648 -0.067 RESID 103 (V): N 117.870 117.870 116.851 1.019 RESID 103 (V): HA 3.142 3.142 3.294 -0.152 RESID 103 (V): C 178.786 178.786 178.223 0.563 RESID 103 (V): CA 66.577 66.577 67.002 -0.425 RESID 103 (V): CB 31.747 31.747 31.051 0.696 RESID 103 (V): H 7.510 7.510 7.548 -0.038 RESID 104 (I): N 116.770 116.770 118.319 -1.549 RESID 104 (I): HA 3.692 3.692 4.006 -0.314 RESID 104 (I): C 178.703 178.703 178.117 0.586 RESID 104 (I): CA 63.837 63.837 63.879 -0.042 RESID 104 (I): CB 37.932 37.932 37.603 0.329 RESID 104 (I): H 7.056 7.056 7.475 -0.419 RESID 105 (H): N 121.324 121.324 118.950 2.374 RESID 105 (H): HA 3.952 3.952 4.200 -0.248 RESID 105 (H): C 176.974 176.974 178.036 -1.062 RESID 105 (H): CA 60.150 60.150 59.606 0.544 RESID 105 (H): CB 30.524 30.524 29.752 0.772 RESID 105 (H): H 7.864 7.864 7.993 -0.129 RESID 106 (L): N 115.126 115.126 117.068 -1.942 RESID 106 (L): HA 3.835 3.835 4.294 -0.459 RESID 106 (L): C 177.315 177.315 177.151 0.164 RESID 106 (L): CA 55.707 55.707 56.320 -0.613 RESID 106 (L): CB 42.041 42.041 42.123 -0.082 RESID 106 (L): H 7.517 7.517 7.836 -0.319 RESID 107 (D): N 119.221 119.221 117.118 2.103 RESID 107 (D): HA 4.501 4.501 4.377 0.124 RESID 107 (D): C 175.224 175.224 176.648 -1.424 RESID 107 (D): CA 54.618 54.618 55.462 -0.844 RESID 107 (D): CB 40.765 40.765 40.927 -0.162 RESID 107 (D): H 7.512 7.512 7.657 -0.145 N HA C CA CB H RESID 7 (G): -0.691 ----- 1.377 0.238 ----- -0.054 RESID 8 (N): 0.128 -0.269 1.584 0.486 -1.954 -0.116 RESID 9 (V): -0.701 -0.240 1.107 0.951 -1.287 -0.409 RESID 10 (D): -0.745 -0.291 1.388 0.989 -0.922 0.149 RESID 11 (S): 2.737 -0.468 1.831 1.108 -1.468 -0.309 RESID 12 (N): 1.864 -0.523 2.438 1.364 -1.592 -0.219 RESID 13 (Q): 1.183 -0.556 2.292 1.446 -2.236 -0.832 RESID 14 (N): 0.636 -0.255 1.752 1.147 -1.543 -0.109 RESID 15 (K): 1.433 -0.351 1.420 1.344 0.655 -0.462 RESID 16 (A): -3.415 -0.113 1.557 0.777 -0.452 -0.274 RESID 17 (S): 1.859 0.212 0.775 0.349 1.324 -0.045 RESID 18 (M): 4.222 -0.127 1.448 0.310 -0.937 0.599 RESID 19 (L): 1.931 -0.617 3.078 1.937 -1.981 -0.127 RESID 20 (Q): -2.311 -0.300 2.336 1.135 -1.505 -0.449 RESID 21 (A): -1.814 -0.471 0.852 0.834 -1.090 -0.432 RESID 22 (R): -1.711 -0.266 2.005 0.323 -0.057 -0.768 RESID 23 (L): 4.704 -0.352 2.649 1.560 -1.581 0.550 RESID 24 (N): -2.153 -0.396 1.015 0.314 -0.570 -0.126 RESID 25 (D): -2.410 -0.186 -0.188 -0.351 -0.380 -0.537 RESID 26 (E): 0.871 -0.065 0.961 0.620 0.099 -0.244 RESID 27 (A): 2.389 0.143 0.932 0.128 1.569 0.316 RESID 28 (G): 1.366 ----- 0.110 0.850 ----- -0.116 RESID 29 (G): -0.123 ----- 0.297 0.119 ----- -0.069 RESID 30 (T): 0.092 -0.015 1.361 0.247 -0.271 0.260 RESID 31 (R): -3.725 -0.382 0.733 0.831 -0.011 -0.234 RESID 32 (L): -2.471 -0.157 0.790 1.031 -0.272 -0.356 RESID 33 (L): -4.660 -0.299 1.179 0.730 -0.948 -0.295 RESID 34 (R): -4.901 -0.024 -0.753 -0.577 0.693 -0.399 RESID 35 (V): -0.467 -0.199 0.421 -0.160 1.228 -0.303 RESID 36 (H): 3.551 0.175 0.412 0.579 -0.730 0.402 RESID 37 (H): ----- -0.209 0.918 0.517 2.787 ----- RESID 38 (E): 2.254 -0.340 1.250 1.897 -0.699 0.684 RESID 39 (S): 1.383 -0.015 0.173 0.852 0.381 0.023 RESID 40 (D): 2.509 -0.053 0.640 1.073 -0.591 0.122 RESID 41 (T): -0.924 -0.660 1.862 0.523 0.603 -0.136 RESID 42 (E): 0.310 -0.116 -0.005 1.177 0.664 -0.019 RESID 43 (E): 1.874 -0.152 -1.517 -2.428 0.646 -0.443 RESID 44 (R): 3.476 0.083 0.314 -1.000 0.193 0.356 RESID 45 (G): 5.209 ----- 0.284 1.119 ----- 0.950 RESID 46 (F): -2.746 0.289 0.892 -1.363 -0.050 -0.365 RESID 47 (L): 2.587 0.775 0.966 -0.136 0.169 0.599 RESID 48 (E): 3.129 0.354 -1.007 0.172 1.070 0.466 RESID 49 (K): -0.202 -0.551 -0.976 -0.251 -0.060 -0.513 RESID 50 (A): -0.543 0.148 1.672 -0.057 -0.018 0.571 RESID 51 (A): 0.382 0.209 1.325 -0.031 0.077 0.161 RESID 52 (V): 1.971 0.055 0.081 1.392 1.194 0.183 RESID 53 (K): 0.010 -0.157 -0.446 1.734 0.562 0.331 RESID 54 (K): 0.064 0.168 0.900 0.426 0.238 -0.254 RESID 55 (M): 3.285 0.318 -0.826 -0.294 2.860 -0.124 RESID 56 (A): 0.153 0.145 -0.020 0.024 1.140 0.964 RESID 57 (K): -1.346 0.140 0.443 0.428 0.194 0.547 RESID 58 (A): 1.549 0.153 1.030 0.023 -0.381 0.154 RESID 59 (I): -1.033 -0.263 -0.760 -0.701 0.001 0.303 RESID 60 (M): 1.054 -0.060 0.748 0.138 0.316 -0.308 RESID 61 (A): -1.746 -0.016 -0.017 0.283 -0.964 -0.097 RESID 62 (D): -0.221 -0.193 -1.568 -0.375 -2.502 -0.138 RESID 63 (P): ----- 0.062 0.600 -1.096 -0.093 ----- RESID 64 (N): -3.421 0.125 -0.224 -1.331 0.242 -0.702 RESID 65 (K): -0.197 -0.059 -2.080 -2.270 1.315 0.006 RESID 66 (A): -1.431 -0.545 -2.024 0.804 0.185 -1.007 RESID 67 (D): -4.917 -0.258 0.120 1.017 0.135 0.304 RESID 68 (E): -1.871 0.049 -0.196 -0.258 0.560 0.278 RESID 69 (V): 0.158 -0.092 -1.583 0.374 0.520 0.049 RESID 70 (Y): -0.819 0.191 0.597 -2.974 -3.004 0.518 RESID 71 (K): 0.366 -0.082 -0.131 1.248 -0.345 0.133 RESID 72 (K): -0.484 0.189 1.433 0.122 -0.207 -0.441 RESID 73 (W): 2.376 0.134 -0.550 -1.635 1.080 0.481 RESID 74 (A): 3.611 0.321 3.071 0.235 0.088 0.944 RESID 75 (D): 3.548 0.045 0.673 0.542 -0.284 0.690 RESID 76 (K): 1.367 0.071 -0.399 -0.378 -0.835 -0.362 RESID 77 (G): 2.168 ----- 1.352 0.730 ----- 0.322 RESID 78 (Y): -2.140 0.512 3.320 -0.998 -3.002 -0.223 RESID 79 (T): 7.266 -0.207 0.019 -0.166 0.142 0.797 RESID 80 (L): -3.070 0.122 1.155 -0.077 -1.561 0.213 RESID 81 (T): 2.543 0.020 0.613 -0.248 0.029 0.002 RESID 82 (Q): 1.807 -0.212 0.335 0.750 0.374 0.127 RESID 83 (M): -2.355 0.469 -0.362 -2.795 -3.022 0.085 RESID 84 (S): -0.292 -0.351 0.749 -0.137 -0.520 0.608 RESID 85 (N): 0.420 0.102 0.035 0.395 0.186 -0.412 RESID 86 (F): -0.029 0.209 0.615 -1.729 -0.110 0.972 RESID 87 (L): -4.172 0.075 -0.263 0.592 1.634 -0.168 RESID 88 (K): 0.371 0.183 -1.073 -0.846 0.230 0.110 RESID 89 (S): 3.410 0.610 ----- -1.535 2.356 -0.172 RESID 90 (K): ----- 0.181 1.758 0.702 1.272 -0.485 RESID 91 (T): -0.450 -0.176 -0.929 -0.154 -1.997 0.426 RESID 92 (A): 0.258 0.076 0.750 -0.692 -0.913 -0.041 RESID 93 (G): 4.120 ----- 2.221 0.612 ----- 0.859 RESID 94 (K): -3.170 -0.338 0.309 1.317 0.337 -0.692 RESID 95 (Y): -4.393 0.314 1.121 -0.318 1.905 0.338 RESID 96 (D): 0.650 -0.168 0.320 1.522 -1.416 -0.504 RESID 97 (R): -0.919 0.056 1.148 0.537 -0.615 0.477 RESID 98 (V): 0.903 -0.171 1.086 0.281 -0.336 0.126 RESID 99 (Y): 0.714 -0.199 -0.895 0.827 -0.162 -0.210 RESID 100 (N): -0.666 -0.033 0.840 -0.784 -0.157 0.544 RESID 101 (G): -2.731 ----- 0.008 -0.192 ----- 0.066 RESID 102 (Y): 2.802 -0.546 -2.015 -0.623 -0.360 -0.067 RESID 103 (V): 1.019 -0.152 0.563 -0.425 0.696 -0.038 RESID 104 (I): -1.549 -0.314 0.586 -0.042 0.329 -0.419 RESID 105 (H): 2.374 -0.248 -1.062 0.544 0.772 -0.129 RESID 106 (L): -1.942 -0.459 0.164 -0.613 -0.082 -0.319 RESID 107 (D): 2.103 0.124 -1.424 -0.844 -0.162 -0.145 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 98 Average Difference: -0.229 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 109 Average Difference: 0.058 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 101 Average Difference: -0.550 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 102 Average Difference: -0.160 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 95 Average Difference: 0.138 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 99 Average Difference: -0.020 +/- 0.430 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.205 -0.725 RESID 6 (S): C 174.995 174.995 172.891 2.104 RESID 6 (S): CA 58.675 58.675 58.206 0.469 RESID 6 (S): CB 63.822 63.822 65.208 -1.386 RESID 7 (G): N 110.458 110.458 109.258 1.200 RESID 7 (G): C 173.853 173.853 172.257 1.596 RESID 7 (G): CA 45.347 45.347 44.462 0.885 RESID 7 (G): H 8.394 8.394 9.033 -0.639 RESID 8 (N): N 119.020 119.020 117.367 1.653 RESID 8 (N): HA 4.757 4.757 5.483 -0.726 RESID 8 (N): C 175.389 175.389 173.630 1.759 RESID 8 (N): CA 53.231 53.231 52.138 1.093 RESID 8 (N): CB 38.959 38.959 41.611 -2.652 RESID 8 (N): H 8.308 8.308 9.189 -0.881 RESID 9 (V): N 120.281 120.281 119.065 1.216 RESID 9 (V): HA 4.115 4.115 4.533 -0.418 RESID 9 (V): C 175.980 175.980 173.812 2.168 RESID 9 (V): CA 62.468 62.468 62.135 0.333 RESID 9 (V): CB 32.712 32.712 34.269 -1.556 RESID 9 (V): H 8.173 8.173 9.038 -0.865 RESID 10 (D): N 123.840 123.840 123.536 0.304 RESID 10 (D): HA 4.624 4.624 4.996 -0.372 RESID 10 (D): C 176.599 176.599 174.078 2.521 RESID 10 (D): CA 54.390 54.390 53.735 0.655 RESID 10 (D): CB 41.343 41.343 43.473 -2.130 RESID 10 (D): H 8.418 8.418 8.732 -0.314 RESID 11 (S): N 117.003 117.003 115.002 2.001 RESID 11 (S): HA 4.395 4.395 4.976 -0.581 RESID 11 (S): C 174.834 174.834 172.629 2.205 RESID 11 (S): CA 58.886 58.886 57.939 0.947 RESID 11 (S): CB 63.740 63.740 65.132 -1.392 RESID 11 (S): H 8.312 8.312 8.764 -0.452 RESID 12 (N): N 120.512 120.512 119.131 1.381 RESID 12 (N): HA 4.685 4.685 4.855 -0.170 RESID 12 (N): C 175.646 175.646 173.287 2.359 RESID 12 (N): CA 53.793 53.793 52.864 0.929 RESID 12 (N): CB 38.630 38.630 39.656 -1.026 RESID 12 (N): H 8.511 8.511 8.381 0.130 RESID 13 (Q): N 120.057 120.057 118.380 1.677 RESID 13 (Q): HA 4.238 4.238 4.652 -0.414 RESID 13 (Q): C 175.988 175.988 173.859 2.129 RESID 13 (Q): CA 56.447 56.447 55.192 1.255 RESID 13 (Q): CB 29.137 29.137 30.278 -1.141 RESID 13 (Q): H 8.258 8.258 8.441 -0.183 RESID 14 (N): N 119.323 119.323 118.425 0.898 RESID 14 (N): HA 4.685 4.685 5.090 -0.405 RESID 14 (N): C 175.552 175.552 173.163 2.389 RESID 14 (N): CA 53.565 53.565 52.360 1.205 RESID 14 (N): CB 38.763 38.763 41.279 -2.515 RESID 14 (N): H 8.377 8.377 8.863 -0.486 RESID 15 (K): N 121.938 121.938 118.415 3.523 RESID 15 (K): HA 4.214 4.214 4.641 -0.427 RESID 15 (K): C 176.933 176.933 174.007 2.926 RESID 15 (K): CA 57.235 57.235 56.397 0.838 RESID 15 (K): CB 32.753 32.753 33.101 -0.348 RESID 15 (K): H 8.224 8.224 8.527 -0.303 RESID 16 (A): N 123.956 123.956 125.617 -1.661 RESID 16 (A): HA 4.274 4.274 4.580 -0.306 RESID 16 (A): C 178.593 178.593 176.866 1.727 RESID 16 (A): CA 53.442 53.442 51.519 1.923 RESID 16 (A): CB 18.863 18.863 19.914 -1.051 RESID 16 (A): H 8.292 8.292 8.267 0.025 RESID 17 (S): N 114.462 114.462 115.665 -1.203 RESID 17 (S): HA 4.365 4.365 4.286 0.079 RESID 17 (S): C 175.370 175.370 174.678 0.692 RESID 17 (S): CA 59.077 59.077 60.137 -1.060 RESID 17 (S): CB 63.383 63.383 63.319 0.064 RESID 17 (S): H 8.200 8.200 8.559 -0.359 RESID 18 (M): N 121.999 121.999 116.146 5.853 RESID 18 (M): HA 4.429 4.429 4.203 0.226 RESID 18 (M): C 176.829 176.829 175.348 1.481 RESID 18 (M): CA 56.357 56.357 56.052 0.305 RESID 18 (M): CB 32.630 32.630 30.705 1.925 RESID 18 (M): H 8.214 8.214 8.093 0.121 RESID 19 (L): N 122.083 122.083 119.555 2.528 RESID 19 (L): HA 4.256 4.256 4.591 -0.335 RESID 19 (L): C 177.774 177.774 176.939 0.835 RESID 19 (L): CA 56.111 56.111 56.363 -0.252 RESID 19 (L): CB 42.041 42.041 42.530 -0.489 RESID 19 (L): H 8.076 8.076 7.767 0.309 RESID 20 (Q): N 120.123 120.123 121.062 -0.939 RESID 20 (Q): HA 4.207 4.207 4.188 0.019 RESID 20 (Q): C 176.166 176.166 174.780 1.386 RESID 20 (Q): CA 56.409 56.409 56.398 0.011 RESID 20 (Q): CB 29.196 29.196 28.903 0.293 RESID 20 (Q): H 8.174 8.174 8.277 -0.103 RESID 21 (A): N 124.216 124.216 126.858 -2.642 RESID 21 (A): HA 4.254 4.254 4.686 -0.432 RESID 21 (A): C 178.034 178.034 176.644 1.390 RESID 21 (A): CA 53.126 53.126 51.646 1.480 RESID 21 (A): CB 19.071 19.071 20.505 -1.434 RESID 21 (A): H 8.151 8.151 8.375 -0.224 RESID 22 (R): N 119.591 119.591 119.944 -0.353 RESID 22 (R): HA 4.308 4.308 4.398 -0.090 RESID 22 (R): C 176.750 176.750 174.513 2.237 RESID 22 (R): CA 56.427 56.427 55.553 0.874 RESID 22 (R): CB 30.616 30.616 31.391 -0.775 RESID 22 (R): H 8.147 8.147 8.631 -0.484 RESID 23 (L): N 122.553 122.553 123.699 -1.146 RESID 23 (L): HA 4.274 4.274 4.119 0.155 RESID 23 (L): C 177.547 177.547 176.541 1.006 RESID 23 (L): CA 55.690 55.690 55.868 -0.178 RESID 23 (L): CB 42.082 42.082 42.159 -0.077 RESID 23 (L): H 8.220 8.220 8.389 -0.169 RESID 24 (N): N 118.666 118.666 121.250 -2.584 RESID 24 (N): HA 4.673 4.673 4.680 -0.007 RESID 24 (N): C 175.246 175.246 175.582 -0.336 RESID 24 (N): CA 53.565 53.565 53.592 -0.027 RESID 24 (N): CB 38.836 38.836 39.002 -0.166 RESID 24 (N): H 8.351 8.351 8.516 -0.165 RESID 25 (D): N 120.897 120.897 121.299 -0.402 RESID 25 (D): HA 4.576 4.576 4.700 -0.124 RESID 25 (D): C 176.732 176.732 175.173 1.559 RESID 25 (D): CA 54.706 54.706 54.521 0.185 RESID 25 (D): CB 41.219 41.219 41.668 -0.449 RESID 25 (D): H 8.234 8.234 8.152 0.082 RESID 26 (E): N 121.168 121.168 121.545 -0.377 RESID 26 (E): HA 4.214 4.214 4.421 -0.207 RESID 26 (E): C 176.857 176.857 175.936 0.921 RESID 26 (E): CA 57.247 57.247 55.403 1.844 RESID 26 (E): CB 29.959 29.959 32.033 -2.074 RESID 26 (E): H 8.368 8.368 8.319 0.049 RESID 27 (A): N 124.100 124.100 126.112 -2.012 RESID 27 (A): HA 4.317 4.317 4.640 -0.323 RESID 27 (A): C 178.520 178.520 177.570 0.950 RESID 27 (A): CA 52.986 52.986 51.499 1.487 RESID 27 (A): CB 18.945 18.945 17.677 1.268 RESID 27 (A): H 8.289 8.289 8.648 -0.359 RESID 28 (G): N 107.844 107.844 110.841 -2.997 RESID 28 (G): C 175.019 175.019 174.413 0.606 RESID 28 (G): CA 45.628 45.628 45.098 0.530 RESID 28 (G): H 8.315 8.315 8.031 0.284 RESID 29 (G): N 108.754 108.754 108.974 -0.220 RESID 29 (G): C 174.659 174.659 172.828 1.831 RESID 29 (G): CA 45.487 45.487 45.234 0.253 RESID 29 (G): H 8.266 8.266 8.269 -0.003 RESID 30 (T): N 114.068 114.068 112.994 1.074 RESID 30 (T): HA 4.301 4.301 4.489 -0.188 RESID 30 (T): C 174.789 174.789 174.338 0.451 RESID 30 (T): CA 62.327 62.327 61.782 0.545 RESID 30 (T): CB 69.553 69.553 69.588 -0.035 RESID 30 (T): H 8.111 8.111 8.180 -0.069 RESID 31 (R): N 123.536 123.536 123.338 0.198 RESID 31 (R): HA 4.299 4.299 4.602 -0.303 RESID 31 (R): C 176.125 176.125 175.329 0.796 RESID 31 (R): CA 56.462 56.462 56.070 0.392 RESID 31 (R): CB 30.657 30.657 31.613 -0.956 RESID 31 (R): H 8.343 8.343 8.453 -0.110 RESID 32 (L): N 122.865 122.865 124.363 -1.498 RESID 32 (L): HA 4.319 4.319 4.557 -0.238 RESID 32 (L): C 177.036 177.036 175.849 1.187 RESID 32 (L): CA 55.233 55.233 54.144 1.089 RESID 32 (L): CB 42.264 42.264 43.294 -1.030 RESID 32 (L): H 8.203 8.203 8.408 -0.205 RESID 33 (L): N 123.054 123.054 121.899 1.155 RESID 33 (L): HA 4.336 4.336 4.715 -0.379 RESID 33 (L): C 177.022 177.022 175.746 1.276 RESID 33 (L): CA 55.069 55.069 54.834 0.235 RESID 33 (L): CB 42.288 42.288 42.447 -0.159 RESID 33 (L): H 8.150 8.150 8.356 -0.206 RESID 34 (R): N 122.226 122.226 126.151 -3.925 RESID 34 (R): HA 4.337 4.337 4.670 -0.333 RESID 34 (R): C 175.950 175.950 175.585 0.365 RESID 34 (R): CA 55.918 55.918 54.740 1.178 RESID 34 (R): CB 30.781 30.781 31.585 -0.804 RESID 34 (R): H 8.248 8.248 8.676 -0.428 RESID 35 (V): N 121.294 121.294 124.968 -3.674 RESID 35 (V): HA 4.041 4.041 3.641 0.400 RESID 35 (V): C 175.709 175.709 175.455 0.254 RESID 35 (V): CA 62.240 62.240 63.267 -1.028 RESID 35 (V): CB 32.753 32.753 29.992 2.761 RESID 35 (V): H 8.107 8.107 8.991 -0.884 RESID 36 (H): N 123.522 123.522 115.547 7.975 RESID 36 (H): HA 4.598 4.598 4.213 0.385 RESID 36 (H): C 174.825 174.825 174.689 0.136 RESID 36 (H): CA 56.111 56.111 56.162 -0.051 RESID 36 (H): CB 30.944 30.944 28.309 2.635 RESID 36 (H): H 8.410 8.410 8.498 -0.088 RESID 37 (H): HA 4.600 4.600 4.359 0.241 RESID 37 (H): C 175.173 175.173 175.331 -0.158 RESID 37 (H): CA 56.217 56.217 56.265 -0.048 RESID 37 (H): CB 31.027 31.027 29.711 1.316 RESID 38 (E): N 122.826 122.826 124.571 -1.745 RESID 38 (E): HA 4.255 4.255 4.095 0.160 RESID 38 (E): C 176.483 176.483 176.873 -0.390 RESID 38 (E): CA 56.919 56.919 55.836 1.083 RESID 38 (E): CB 30.328 30.328 30.487 -0.159 RESID 38 (E): H 8.569 8.569 8.563 0.006 RESID 39 (S): N 116.398 116.398 120.576 -4.178 RESID 39 (S): HA 4.454 4.454 4.414 0.040 RESID 39 (S): C 174.497 174.497 173.877 0.620 RESID 39 (S): CA 58.552 58.552 57.842 0.710 RESID 39 (S): CB 64.028 64.028 62.565 1.463 RESID 39 (S): H 8.444 8.444 8.375 0.069 RESID 40 (D): N 122.831 122.831 128.556 -5.725 RESID 40 (D): HA 4.672 4.672 4.804 -0.132 RESID 40 (D): C 176.783 176.783 175.474 1.309 RESID 40 (D): CA 54.759 54.759 53.967 0.792 RESID 40 (D): CB 41.014 41.014 40.790 0.224 RESID 40 (D): H 8.469 8.469 8.275 0.194 RESID 41 (T): N 113.679 113.679 115.736 -2.057 RESID 41 (T): HA 4.181 4.181 4.517 -0.336 RESID 41 (T): C 175.314 175.314 175.299 0.015 RESID 41 (T): CA 62.819 62.819 61.687 1.132 RESID 41 (T): CB 69.576 69.576 70.774 -1.198 RESID 41 (T): H 8.066 8.066 8.108 -0.042 RESID 42 (E): N 122.776 122.776 125.827 -3.051 RESID 42 (E): HA 4.208 4.208 4.265 -0.057 RESID 42 (E): C 177.129 177.129 175.778 1.351 RESID 42 (E): CA 57.322 57.322 56.538 0.783 RESID 42 (E): CB 30.000 30.000 28.915 1.085 RESID 42 (E): H 8.343 8.343 8.743 -0.400 RESID 43 (E): N 121.898 121.898 120.633 1.265 RESID 43 (E): HA 4.211 4.211 4.469 -0.258 RESID 43 (E): C 177.313 177.313 176.651 0.662 RESID 43 (E): CA 57.453 57.453 57.509 -0.056 RESID 43 (E): CB 29.959 29.959 29.963 -0.004 RESID 43 (E): H 8.397 8.397 8.206 0.191 RESID 44 (R): N 121.336 121.336 121.204 0.132 RESID 44 (R): HA 4.226 4.226 4.197 0.029 RESID 44 (R): C 178.048 178.048 178.032 0.016 RESID 44 (R): CA 57.779 57.779 57.128 0.651 RESID 44 (R): CB 30.366 30.366 29.199 1.167 RESID 44 (R): H 8.401 8.401 7.978 0.423 RESID 45 (G): N 109.098 109.098 115.401 -6.303 RESID 45 (G): C 175.522 175.522 175.152 0.370 RESID 45 (G): CA 46.400 46.400 46.416 -0.016 RESID 45 (G): H 8.536 8.536 9.129 -0.593 RESID 46 (F): N 121.592 121.592 123.644 -2.052 RESID 46 (F): HA 4.417 4.417 4.308 0.109 RESID 46 (F): C 177.561 177.561 176.158 1.403 RESID 46 (F): CA 60.080 60.080 60.594 -0.514 RESID 46 (F): CB 38.911 38.911 39.139 -0.228 RESID 46 (F): H 8.071 8.071 7.977 0.094 RESID 47 (L): N 121.344 121.344 118.045 3.299 RESID 47 (L): HA 4.042 4.042 3.357 0.685 RESID 47 (L): C 179.621 179.621 178.612 1.009 RESID 47 (L): CA 57.460 57.460 57.244 0.216 RESID 47 (L): CB 41.637 41.637 41.469 0.168 RESID 47 (L): H 8.215 8.215 8.001 0.214 RESID 48 (E): N 121.986 121.986 119.186 2.800 RESID 48 (E): HA 3.988 3.988 3.716 0.272 RESID 48 (E): C 177.573 177.573 178.040 -0.467 RESID 48 (E): CA 59.307 59.307 59.568 -0.261 RESID 48 (E): CB 29.648 29.648 28.613 1.035 RESID 48 (E): H 8.225 8.225 8.157 0.068 RESID 49 (K): N 118.759 118.759 119.164 -0.405 RESID 49 (K): HA 3.243 3.243 3.289 -0.046 RESID 49 (K): C 177.659 177.659 178.422 -0.763 RESID 49 (K): CA 59.886 59.886 59.355 0.531 RESID 49 (K): CB 32.302 32.302 32.169 0.133 RESID 49 (K): H 7.790 7.790 7.322 0.468 RESID 50 (A): N 120.023 120.023 120.752 -0.729 RESID 50 (A): HA 3.959 3.959 3.938 0.021 RESID 50 (A): C 180.486 180.486 179.291 1.195 RESID 50 (A): CA 54.882 54.882 54.771 0.111 RESID 50 (A): CB 17.877 17.877 17.838 0.039 RESID 50 (A): H 7.798 7.798 7.124 0.674 RESID 51 (A): N 121.955 121.955 121.647 0.308 RESID 51 (A): HA 4.113 4.113 3.893 0.220 RESID 51 (A): C 180.762 180.762 179.487 1.275 RESID 51 (A): CA 55.111 55.111 55.106 0.005 RESID 51 (A): CB 18.041 18.041 17.984 0.057 RESID 51 (A): H 7.809 7.809 7.870 -0.061 RESID 52 (V): N 120.415 120.415 117.992 2.423 RESID 52 (V): HA 3.650 3.650 3.595 0.055 RESID 52 (V): C 178.567 178.567 178.387 0.180 RESID 52 (V): CA 67.227 67.227 66.869 0.358 RESID 52 (V): CB 31.110 31.110 30.681 0.429 RESID 52 (V): H 7.944 7.944 8.008 -0.064 RESID 53 (K): N 119.231 119.231 119.235 -0.004 RESID 53 (K): HA 3.564 3.564 3.663 -0.099 RESID 53 (K): C 178.546 178.546 179.063 -0.517 RESID 53 (K): CA 60.720 60.720 58.910 1.810 RESID 53 (K): CB 32.251 32.251 31.575 0.676 RESID 53 (K): H 8.132 8.132 7.746 0.386 RESID 54 (K): N 119.514 119.514 119.464 0.050 RESID 54 (K): HA 3.993 3.993 3.991 0.002 RESID 54 (K): C 179.987 179.987 179.168 0.819 RESID 54 (K): CA 60.237 60.237 59.073 1.164 RESID 54 (K): CB 32.483 32.483 32.003 0.480 RESID 54 (K): H 7.956 7.956 8.201 -0.245 RESID 55 (M): N 119.732 119.732 117.392 2.340 RESID 55 (M): HA 4.251 4.251 4.057 0.194 RESID 55 (M): C 177.536 177.536 178.530 -0.994 RESID 55 (M): CA 58.396 58.396 58.124 0.272 RESID 55 (M): CB 34.228 34.228 31.718 2.510 RESID 55 (M): H 7.816 7.816 8.225 -0.409 RESID 56 (A): N 122.295 122.295 122.204 0.091 RESID 56 (A): HA 4.152 4.152 4.110 0.042 RESID 56 (A): C 179.615 179.615 179.577 0.038 RESID 56 (A): CA 55.338 55.338 55.556 -0.218 RESID 56 (A): CB 19.106 19.106 18.079 1.027 RESID 56 (A): H 8.724 8.724 8.350 0.374 RESID 57 (K): N 117.704 117.704 119.259 -1.555 RESID 57 (K): HA 4.084 4.084 4.073 0.011 RESID 57 (K): C 179.358 179.358 178.879 0.479 RESID 57 (K): CA 59.974 59.974 59.727 0.247 RESID 57 (K): CB 32.501 32.501 32.313 0.188 RESID 57 (K): H 8.444 8.444 7.930 0.514 RESID 58 (A): N 122.736 122.736 120.669 2.067 RESID 58 (A): HA 4.171 4.171 3.945 0.226 RESID 58 (A): C 180.708 180.708 179.348 1.360 RESID 58 (A): CA 55.111 55.111 55.242 -0.131 RESID 58 (A): CB 17.548 17.548 18.220 -0.672 RESID 58 (A): H 7.701 7.701 7.621 0.080 RESID 59 (I): N 117.672 117.672 118.180 -0.508 RESID 59 (I): HA 3.673 3.673 3.884 -0.211 RESID 59 (I): C 177.728 177.728 178.184 -0.456 RESID 59 (I): CA 63.978 63.978 64.464 -0.486 RESID 59 (I): CB 37.813 37.813 38.024 -0.211 RESID 59 (I): H 7.547 7.547 7.179 0.368 RESID 60 (M): N 117.653 117.653 117.014 0.639 RESID 60 (M): HA 4.098 4.098 3.965 0.133 RESID 60 (M): C 178.085 178.085 178.332 -0.247 RESID 60 (M): CA 58.060 58.060 58.324 -0.264 RESID 60 (M): CB 32.178 32.178 32.392 -0.214 RESID 60 (M): H 7.718 7.718 7.827 -0.109 RESID 61 (A): N 118.874 118.874 121.368 -2.494 RESID 61 (A): HA 4.274 4.274 4.256 0.018 RESID 61 (A): C 177.758 177.758 177.795 -0.037 RESID 61 (A): CA 53.442 53.442 53.436 0.006 RESID 61 (A): CB 19.068 19.068 19.603 -0.535 RESID 61 (A): H 7.513 7.513 7.698 -0.185 RESID 62 (D): N 115.735 115.735 117.133 -1.398 RESID 62 (D): HA 4.933 4.933 5.054 -0.121 RESID 62 (D): C 172.960 172.960 174.363 -1.403 RESID 62 (D): CA 51.124 51.124 51.450 -0.326 RESID 62 (D): CB 41.384 41.384 42.307 -0.923 RESID 62 (D): H 7.615 7.615 7.798 -0.183 RESID 63 (P): HA 4.446 4.446 4.310 0.136 RESID 63 (P): C 179.157 179.157 177.697 1.460 RESID 63 (P): CA 64.399 64.399 64.481 -0.082 RESID 63 (P): CB 32.260 32.260 32.511 -0.251 RESID 64 (N): N 115.566 115.566 116.480 -0.914 RESID 64 (N): HA 4.552 4.552 4.346 0.206 RESID 64 (N): C 176.867 176.867 177.348 -0.481 RESID 64 (N): CA 55.321 55.321 56.538 -1.217 RESID 64 (N): CB 37.901 37.901 37.861 0.040 RESID 64 (N): H 8.094 8.094 8.488 -0.394 RESID 65 (K): N 118.691 118.691 119.719 -1.028 RESID 65 (K): HA 4.178 4.178 3.923 0.255 RESID 65 (K): C 175.844 175.844 178.054 -2.210 RESID 65 (K): CA 56.234 56.234 58.542 -2.308 RESID 65 (K): CB 32.877 32.877 31.921 0.956 RESID 65 (K): H 8.185 8.185 7.627 0.558 RESID 66 (A): N 120.147 120.147 121.721 -1.574 RESID 66 (A): HA 3.042 3.042 3.286 -0.244 RESID 66 (A): C 176.697 176.697 178.859 -2.162 RESID 66 (A): CA 55.812 55.812 55.407 0.405 RESID 66 (A): CB 18.234 18.234 17.560 0.674 RESID 66 (A): H 7.233 7.233 7.714 -0.481 RESID 67 (D): N 114.524 114.524 119.201 -4.677 RESID 67 (D): HA 4.173 4.173 4.385 -0.212 RESID 67 (D): C 178.071 178.071 178.983 -0.912 RESID 67 (D): CA 58.368 58.368 57.292 1.076 RESID 67 (D): CB 40.644 40.644 39.847 0.797 RESID 67 (D): H 8.114 8.114 8.168 -0.054 RESID 68 (E): N 117.486 117.486 119.433 -1.947 RESID 68 (E): HA 3.893 3.893 3.959 -0.066 RESID 68 (E): C 178.885 178.885 179.056 -0.171 RESID 68 (E): CA 58.745 58.745 58.935 -0.190 RESID 68 (E): CB 29.661 29.661 29.392 0.269 RESID 68 (E): H 7.846 7.846 7.379 0.467 RESID 69 (V): N 120.957 120.957 120.178 0.779 RESID 69 (V): HA 3.046 3.046 3.102 -0.056 RESID 69 (V): C 176.618 176.618 177.969 -1.351 RESID 69 (V): CA 66.453 66.453 66.749 -0.296 RESID 69 (V): CB 31.039 31.039 30.531 0.508 RESID 69 (V): H 7.325 7.325 8.235 -0.910 RESID 70 (Y): N 117.638 117.638 117.999 -0.361 RESID 70 (Y): HA 4.175 4.175 4.171 0.004 RESID 70 (Y): C 178.493 178.493 178.281 0.212 RESID 70 (Y): CA 57.481 57.481 61.314 -3.833 RESID 70 (Y): CB 33.863 33.863 36.694 -2.831 RESID 70 (Y): H 8.483 8.483 8.102 0.381 RESID 71 (K): N 117.283 117.283 117.942 -0.659 RESID 71 (K): HA 4.214 4.214 4.160 0.054 RESID 71 (K): C 178.790 178.790 179.268 -0.478 RESID 71 (K): CA 59.793 59.793 58.852 0.941 RESID 71 (K): CB 32.507 32.507 32.166 0.341 RESID 71 (K): H 7.754 7.754 7.511 0.243 RESID 72 (K): N 120.053 120.053 120.680 -0.627 RESID 72 (K): HA 4.141 4.141 3.929 0.212 RESID 72 (K): C 180.399 180.399 179.046 1.353 RESID 72 (K): CA 59.728 59.728 59.687 0.041 RESID 72 (K): CB 32.014 32.014 32.227 -0.213 RESID 72 (K): H 7.386 7.386 8.048 -0.662 RESID 73 (W): N 121.910 121.910 119.884 2.026 RESID 73 (W): HA 4.513 4.513 4.471 0.042 RESID 73 (W): C 177.981 177.981 178.779 -0.798 RESID 73 (W): CA 57.915 57.915 59.954 -2.039 RESID 73 (W): CB 29.562 29.562 28.606 0.956 RESID 73 (W): H 8.659 8.659 8.399 0.260 RESID 74 (A): N 123.471 123.471 121.029 2.442 RESID 74 (A): HA 4.492 4.492 4.256 0.236 RESID 74 (A): C 182.881 182.881 179.986 2.895 RESID 74 (A): CA 55.349 55.349 55.038 0.311 RESID 74 (A): CB 18.392 18.392 18.610 -0.218 RESID 74 (A): H 9.137 9.137 8.070 1.067 RESID 75 (D): N 121.896 121.896 117.980 3.916 RESID 75 (D): HA 4.464 4.464 4.456 0.008 RESID 75 (D): C 178.714 178.714 178.746 -0.032 RESID 75 (D): CA 57.094 57.094 56.657 0.437 RESID 75 (D): CB 40.585 40.585 40.721 -0.136 RESID 75 (D): H 8.804 8.804 8.026 0.778 RESID 76 (K): N 118.966 118.966 117.412 1.554 RESID 76 (K): HA 4.029 4.029 4.063 -0.034 RESID 76 (K): C 176.868 176.868 177.695 -0.827 RESID 76 (K): CA 56.497 56.497 57.056 -0.559 RESID 76 (K): CB 31.685 31.685 33.134 -1.449 RESID 76 (K): H 7.630 7.630 8.452 -0.822 RESID 77 (G): N 107.310 107.310 105.252 2.058 RESID 77 (G): C 175.407 175.407 173.754 1.653 RESID 77 (G): CA 45.189 45.189 44.687 0.502 RESID 77 (G): H 7.901 7.901 7.615 0.286 RESID 78 (Y): N 117.917 117.917 119.283 -1.366 RESID 78 (Y): HA 5.292 5.292 5.048 0.244 RESID 78 (Y): C 178.422 178.422 176.001 2.421 RESID 78 (Y): CA 55.545 55.545 55.770 -0.226 RESID 78 (Y): CB 36.781 36.781 41.457 -4.676 RESID 78 (Y): H 7.506 7.506 7.535 -0.029 RESID 79 (T): N 119.420 119.420 111.743 7.677 RESID 79 (T): HA 4.518 4.518 4.839 -0.321 RESID 79 (T): C 175.648 175.648 175.409 0.239 RESID 79 (T): CA 60.027 60.027 60.719 -0.692 RESID 79 (T): CB 71.622 71.622 71.727 -0.105 RESID 79 (T): H 8.957 8.957 8.270 0.687 RESID 80 (L): N 119.655 119.655 121.756 -2.101 RESID 80 (L): HA 4.180 4.180 4.284 -0.104 RESID 80 (L): C 180.085 180.085 178.811 1.274 RESID 80 (L): CA 58.913 58.913 58.911 0.002 RESID 80 (L): CB 39.653 39.653 41.041 -1.388 RESID 80 (L): H 9.005 9.005 8.714 0.291 RESID 81 (T): N 115.259 115.259 114.245 1.014 RESID 81 (T): HA 3.939 3.939 3.867 0.072 RESID 81 (T): C 177.000 177.000 176.857 0.143 RESID 81 (T): CA 66.349 66.349 66.749 -0.400 RESID 81 (T): CB 68.591 68.591 68.383 0.208 RESID 81 (T): H 8.135 8.135 8.243 -0.108 RESID 82 (Q): N 121.304 121.304 119.888 1.416 RESID 82 (Q): HA 3.653 3.653 3.611 0.042 RESID 82 (Q): C 178.354 178.354 177.859 0.495 RESID 82 (Q): CA 58.640 58.640 58.030 0.610 RESID 82 (Q): CB 28.914 28.914 28.464 0.450 RESID 82 (Q): H 7.641 7.641 7.476 0.165 RESID 83 (M): N 117.464 117.464 120.310 -2.846 RESID 83 (M): HA 4.425 4.425 3.900 0.525 RESID 83 (M): C 177.906 177.906 177.868 0.038 RESID 83 (M): CA 55.462 55.462 58.167 -2.705 RESID 83 (M): CB 29.014 29.014 32.253 -3.239 RESID 83 (M): H 8.665 8.665 8.540 0.125 RESID 84 (S): N 114.879 114.879 114.863 0.016 RESID 84 (S): HA 3.689 3.689 3.549 0.140 RESID 84 (S): C 176.666 176.666 176.414 0.252 RESID 84 (S): CA 61.347 61.347 61.627 -0.280 RESID 84 (S): CB 62.356 62.356 61.839 0.517 RESID 84 (S): H 8.607 8.607 8.580 0.027 RESID 85 (N): N 117.904 117.904 120.606 -2.702 RESID 85 (N): HA 4.415 4.415 4.303 0.112 RESID 85 (N): C 177.997 177.997 176.851 1.146 RESID 85 (N): CA 55.953 55.953 55.488 0.465 RESID 85 (N): CB 38.260 38.260 37.619 0.641 RESID 85 (N): H 7.204 7.204 7.187 0.017 RESID 86 (F): N 118.316 118.316 117.873 0.443 RESID 86 (F): HA 4.428 4.428 4.080 0.348 RESID 86 (F): C 177.478 177.478 177.068 0.410 RESID 86 (F): CA 58.394 58.394 60.157 -1.763 RESID 86 (F): CB 38.835 38.835 38.311 0.524 RESID 86 (F): H 8.367 8.367 7.543 0.824 RESID 87 (L): N 112.533 112.533 116.739 -4.206 RESID 87 (L): HA 4.100 4.100 3.701 0.399 RESID 87 (L): C 176.474 176.474 177.884 -1.410 RESID 87 (L): CA 54.549 54.549 56.523 -1.974 RESID 87 (L): CB 41.371 41.371 41.795 -0.425 RESID 87 (L): H 7.778 7.778 7.963 -0.185 RESID 88 (K): N 119.798 119.798 119.820 -0.022 RESID 88 (K): HA 4.248 4.248 4.098 0.150 RESID 88 (K): C 176.594 176.594 177.078 -0.484 RESID 88 (K): CA 57.674 57.674 56.996 0.678 RESID 88 (K): CB 32.671 32.671 32.172 0.499 RESID 88 (K): H 7.328 7.328 7.555 -0.227 RESID 89 (S): N 117.937 117.937 122.034 -4.097 RESID 89 (S): HA 4.785 4.785 4.496 0.289 RESID 89 (S): CA 57.375 57.375 57.635 -0.260 RESID 89 (S): CB 64.838 64.838 62.632 2.206 RESID 89 (S): H 8.197 8.197 8.353 -0.156 RESID 90 (K): HA 4.154 4.154 4.026 0.128 RESID 90 (K): C 177.472 177.472 175.146 2.326 RESID 90 (K): CA 58.394 58.394 57.361 1.033 RESID 90 (K): CB 31.767 31.767 31.413 0.354 RESID 90 (K): H 7.981 7.981 7.497 0.484 RESID 91 (T): N 113.435 113.435 113.058 0.377 RESID 91 (T): HA 4.342 4.342 4.568 -0.226 RESID 91 (T): C 174.236 174.236 174.590 -0.354 RESID 91 (T): CA 61.203 61.203 61.102 0.101 RESID 91 (T): CB 69.254 69.254 70.799 -1.545 RESID 91 (T): H 7.942 7.942 7.503 0.439 RESID 92 (A): N 129.685 129.685 126.636 3.049 RESID 92 (A): HA 4.178 4.178 4.099 0.079 RESID 92 (A): C 178.710 178.710 177.895 0.815 RESID 92 (A): CA 53.583 53.583 54.046 -0.463 RESID 92 (A): CB 18.081 18.081 18.993 -0.912 RESID 92 (A): H 8.603 8.603 8.617 -0.014 RESID 93 (G): N 109.919 109.919 104.797 5.122 RESID 93 (G): C 176.310 176.310 173.771 2.539 RESID 93 (G): CA 45.505 45.505 44.917 0.588 RESID 93 (G): H 8.823 8.823 7.715 1.109 RESID 94 (K): N 120.949 120.949 123.600 -2.651 RESID 94 (K): HA 3.792 3.792 4.261 -0.469 RESID 94 (K): C 177.630 177.630 176.662 0.968 RESID 94 (K): CA 59.606 59.606 57.504 2.102 RESID 94 (K): CB 33.246 33.246 33.322 -0.076 RESID 94 (K): H 7.501 7.501 8.465 -0.964 RESID 95 (Y): N 113.034 113.034 117.643 -4.609 RESID 95 (Y): HA 5.047 5.047 4.846 0.201 RESID 95 (Y): C 176.649 176.649 176.031 0.618 RESID 95 (Y): CA 56.936 56.936 56.672 0.264 RESID 95 (Y): CB 39.000 39.000 37.184 1.816 RESID 95 (Y): H 8.670 8.670 8.518 0.152 RESID 96 (D): N 123.097 123.097 121.409 1.688 RESID 96 (D): HA 4.329 4.329 4.580 -0.251 RESID 96 (D): C 178.087 178.087 178.287 -0.200 RESID 96 (D): CA 58.619 58.619 58.027 0.592 RESID 96 (D): CB 39.570 39.570 40.979 -1.409 RESID 96 (D): H 7.756 7.756 8.552 -0.796 RESID 97 (R): N 118.384 118.384 118.767 -0.383 RESID 97 (R): HA 4.262 4.262 4.159 0.103 RESID 97 (R): C 179.927 179.927 178.553 1.374 RESID 97 (R): CA 59.746 59.746 59.368 0.378 RESID 97 (R): CB 29.794 29.794 29.959 -0.165 RESID 97 (R): H 8.897 8.897 8.566 0.331 RESID 98 (V): N 119.642 119.642 119.211 0.431 RESID 98 (V): HA 3.938 3.938 3.975 -0.037 RESID 98 (V): C 179.630 179.630 178.198 1.432 RESID 98 (V): CA 65.804 65.804 65.402 0.402 RESID 98 (V): CB 32.054 32.054 31.791 0.263 RESID 98 (V): H 7.578 7.578 7.821 -0.243 RESID 99 (Y): N 122.432 122.432 120.684 1.748 RESID 99 (Y): HA 3.934 3.934 4.024 -0.090 RESID 99 (Y): C 176.400 176.400 177.653 -1.253 RESID 99 (Y): CA 62.906 62.906 61.793 1.113 RESID 99 (Y): CB 38.322 38.322 38.216 0.106 RESID 99 (Y): H 8.635 8.635 7.961 0.674 RESID 100 (N): N 117.211 117.211 117.029 0.182 RESID 100 (N): HA 4.286 4.286 4.162 0.124 RESID 100 (N): C 178.488 178.488 178.041 0.447 RESID 100 (N): CA 55.856 55.856 56.536 -0.680 RESID 100 (N): CB 37.849 37.849 37.699 0.150 RESID 100 (N): H 9.024 9.024 8.605 0.419 RESID 101 (G): N 105.413 105.413 107.858 -2.445 RESID 101 (G): C 175.833 175.833 175.792 0.041 RESID 101 (G): CA 47.032 47.032 47.108 -0.076 RESID 101 (G): H 7.908 7.908 8.025 -0.117 RESID 102 (Y): N 126.373 126.373 123.913 2.460 RESID 102 (Y): HA 3.467 3.467 4.143 -0.676 RESID 102 (Y): C 176.016 176.016 177.882 -1.866 RESID 102 (Y): CA 59.553 59.553 60.436 -0.883 RESID 102 (Y): CB 37.890 37.890 38.498 -0.608 RESID 102 (Y): H 7.581 7.581 7.655 -0.074 RESID 103 (V): N 117.870 117.870 118.813 -0.943 RESID 103 (V): HA 3.142 3.142 3.249 -0.107 RESID 103 (V): C 178.786 178.786 178.132 0.654 RESID 103 (V): CA 66.577 66.577 66.838 -0.261 RESID 103 (V): CB 31.747 31.747 31.230 0.516 RESID 103 (V): H 7.510 7.510 7.879 -0.369 RESID 104 (I): N 116.770 116.770 117.554 -0.784 RESID 104 (I): HA 3.692 3.692 3.570 0.122 RESID 104 (I): C 178.703 178.703 177.867 0.836 RESID 104 (I): CA 63.837 63.837 64.954 -1.117 RESID 104 (I): CB 37.932 37.932 37.481 0.451 RESID 104 (I): H 7.056 7.056 7.341 -0.285 RESID 105 (H): N 121.324 121.324 118.949 2.375 RESID 105 (H): HA 3.952 3.952 4.137 -0.185 RESID 105 (H): C 176.974 176.974 176.736 0.238 RESID 105 (H): CA 60.150 60.150 59.087 1.063 RESID 105 (H): CB 30.524 30.524 29.488 1.036 RESID 105 (H): H 7.864 7.864 7.422 0.442 RESID 106 (L): N 115.126 115.126 119.307 -4.181 RESID 106 (L): HA 3.835 3.835 4.201 -0.366 RESID 106 (L): C 177.315 177.315 178.348 -1.033 RESID 106 (L): CA 55.707 55.707 56.972 -1.265 RESID 106 (L): CB 42.041 42.041 41.538 0.503 RESID 106 (L): H 7.517 7.517 8.167 -0.650 RESID 107 (D): N 119.221 119.221 118.892 0.329 RESID 107 (D): HA 4.501 4.501 4.353 0.148 RESID 107 (D): C 175.224 175.224 177.080 -1.856 RESID 107 (D): CA 54.618 54.618 56.239 -1.621 RESID 107 (D): CB 40.765 40.765 40.818 -0.053 RESID 107 (D): H 7.512 7.512 8.151 -0.639 N HA C CA CB H RESID 7 (G): 1.200 ----- 1.596 0.885 ----- -0.639 RESID 8 (N): 1.653 -0.726 1.759 1.093 -2.652 -0.881 RESID 9 (V): 1.216 -0.418 2.168 0.333 -1.556 -0.865 RESID 10 (D): 0.304 -0.372 2.521 0.655 -2.130 -0.314 RESID 11 (S): 2.001 -0.581 2.205 0.947 -1.392 -0.452 RESID 12 (N): 1.381 -0.170 2.359 0.929 -1.026 0.130 RESID 13 (Q): 1.677 -0.414 2.129 1.255 -1.141 -0.183 RESID 14 (N): 0.898 -0.405 2.389 1.205 -2.515 -0.486 RESID 15 (K): 3.523 -0.427 2.926 0.838 -0.348 -0.303 RESID 16 (A): -1.661 -0.306 1.727 1.923 -1.051 0.025 RESID 17 (S): -1.203 0.079 0.692 -1.060 0.064 -0.359 RESID 18 (M): 5.853 0.226 1.481 0.305 1.925 0.121 RESID 19 (L): 2.528 -0.335 0.835 -0.252 -0.489 0.309 RESID 20 (Q): -0.939 0.019 1.386 0.011 0.293 -0.103 RESID 21 (A): -2.642 -0.432 1.390 1.480 -1.434 -0.224 RESID 22 (R): -0.353 -0.090 2.237 0.874 -0.775 -0.484 RESID 23 (L): -1.146 0.155 1.006 -0.178 -0.077 -0.169 RESID 24 (N): -2.584 -0.007 -0.336 -0.027 -0.166 -0.165 RESID 25 (D): -0.402 -0.124 1.559 0.185 -0.449 0.082 RESID 26 (E): -0.377 -0.207 0.921 1.844 -2.074 0.049 RESID 27 (A): -2.012 -0.323 0.950 1.487 1.268 -0.359 RESID 28 (G): -2.997 ----- 0.606 0.530 ----- 0.284 RESID 29 (G): -0.220 ----- 1.831 0.253 ----- -0.003 RESID 30 (T): 1.074 -0.188 0.451 0.545 -0.035 -0.069 RESID 31 (R): 0.198 -0.303 0.796 0.392 -0.956 -0.110 RESID 32 (L): -1.498 -0.238 1.187 1.089 -1.030 -0.205 RESID 33 (L): 1.155 -0.379 1.276 0.235 -0.159 -0.206 RESID 34 (R): -3.925 -0.333 0.365 1.178 -0.804 -0.428 RESID 35 (V): -3.674 0.400 0.254 -1.028 2.761 -0.884 RESID 36 (H): 7.975 0.385 0.136 -0.051 2.635 -0.088 RESID 37 (H): ----- 0.241 -0.158 -0.048 1.316 ----- RESID 38 (E): -1.745 0.160 -0.390 1.083 -0.159 0.006 RESID 39 (S): -4.178 0.040 0.620 0.710 1.463 0.069 RESID 40 (D): -5.725 -0.132 1.309 0.792 0.224 0.194 RESID 41 (T): -2.057 -0.336 0.015 1.132 -1.198 -0.042 RESID 42 (E): -3.051 -0.057 1.351 0.783 1.085 -0.400 RESID 43 (E): 1.265 -0.258 0.662 -0.056 -0.004 0.191 RESID 44 (R): 0.132 0.029 0.016 0.651 1.167 0.423 RESID 45 (G): -6.303 ----- 0.370 -0.016 ----- -0.593 RESID 46 (F): -2.052 0.109 1.403 -0.514 -0.228 0.094 RESID 47 (L): 3.299 0.685 1.009 0.216 0.168 0.214 RESID 48 (E): 2.800 0.272 -0.467 -0.261 1.035 0.068 RESID 49 (K): -0.405 -0.046 -0.763 0.531 0.133 0.468 RESID 50 (A): -0.729 0.021 1.195 0.111 0.039 0.674 RESID 51 (A): 0.308 0.220 1.275 0.005 0.057 -0.061 RESID 52 (V): 2.423 0.055 0.180 0.358 0.429 -0.064 RESID 53 (K): -0.004 -0.099 -0.517 1.810 0.676 0.386 RESID 54 (K): 0.050 0.002 0.819 1.164 0.480 -0.245 RESID 55 (M): 2.340 0.194 -0.994 0.272 2.510 -0.409 RESID 56 (A): 0.091 0.042 0.038 -0.218 1.027 0.374 RESID 57 (K): -1.555 0.011 0.479 0.247 0.188 0.514 RESID 58 (A): 2.067 0.226 1.360 -0.131 -0.672 0.080 RESID 59 (I): -0.508 -0.211 -0.456 -0.486 -0.211 0.368 RESID 60 (M): 0.639 0.133 -0.247 -0.264 -0.214 -0.109 RESID 61 (A): -2.494 0.018 -0.037 0.006 -0.535 -0.185 RESID 62 (D): -1.398 -0.121 -1.403 -0.326 -0.923 -0.183 RESID 63 (P): ----- 0.136 1.460 -0.082 -0.251 ----- RESID 64 (N): -0.914 0.206 -0.481 -1.217 0.040 -0.394 RESID 65 (K): -1.028 0.255 -2.210 -2.308 0.956 0.558 RESID 66 (A): -1.574 -0.244 -2.162 0.405 0.674 -0.481 RESID 67 (D): -4.677 -0.212 -0.912 1.076 0.797 -0.054 RESID 68 (E): -1.947 -0.066 -0.171 -0.190 0.269 0.467 RESID 69 (V): 0.779 -0.056 -1.351 -0.296 0.508 -0.910 RESID 70 (Y): -0.361 0.004 0.212 -3.833 -2.831 0.381 RESID 71 (K): -0.659 0.054 -0.478 0.941 0.341 0.243 RESID 72 (K): -0.627 0.212 1.353 0.041 -0.213 -0.662 RESID 73 (W): 2.026 0.042 -0.798 -2.039 0.956 0.260 RESID 74 (A): 2.442 0.236 2.895 0.311 -0.218 1.067 RESID 75 (D): 3.916 0.008 -0.032 0.437 -0.136 0.778 RESID 76 (K): 1.554 -0.034 -0.827 -0.559 -1.449 -0.822 RESID 77 (G): 2.058 ----- 1.653 0.502 ----- 0.286 RESID 78 (Y): -1.366 0.244 2.421 -0.226 -4.676 -0.029 RESID 79 (T): 7.677 -0.321 0.239 -0.692 -0.105 0.687 RESID 80 (L): -2.101 -0.104 1.274 0.002 -1.388 0.291 RESID 81 (T): 1.014 0.072 0.143 -0.400 0.208 -0.108 RESID 82 (Q): 1.416 0.042 0.495 0.610 0.450 0.165 RESID 83 (M): -2.846 0.525 0.038 -2.705 -3.239 0.125 RESID 84 (S): 0.016 0.140 0.252 -0.280 0.517 0.027 RESID 85 (N): -2.702 0.112 1.146 0.465 0.641 0.017 RESID 86 (F): 0.443 0.348 0.410 -1.763 0.524 0.824 RESID 87 (L): -4.206 0.399 -1.410 -1.974 -0.425 -0.185 RESID 88 (K): -0.022 0.150 -0.484 0.678 0.499 -0.227 RESID 89 (S): -4.097 0.289 ----- -0.260 2.206 -0.156 RESID 90 (K): ----- 0.128 2.326 1.033 0.354 0.484 RESID 91 (T): 0.377 -0.226 -0.354 0.101 -1.545 0.439 RESID 92 (A): 3.049 0.079 0.815 -0.463 -0.912 -0.014 RESID 93 (G): 5.122 ----- 2.539 0.588 ----- 1.109 RESID 94 (K): -2.651 -0.469 0.968 2.102 -0.076 -0.964 RESID 95 (Y): -4.609 0.201 0.618 0.264 1.816 0.152 RESID 96 (D): 1.688 -0.251 -0.200 0.592 -1.409 -0.796 RESID 97 (R): -0.383 0.103 1.374 0.378 -0.165 0.331 RESID 98 (V): 0.431 -0.037 1.432 0.402 0.263 -0.243 RESID 99 (Y): 1.748 -0.090 -1.253 1.113 0.106 0.674 RESID 100 (N): 0.182 0.124 0.447 -0.680 0.150 0.419 RESID 101 (G): -2.445 ----- 0.041 -0.076 ----- -0.117 RESID 102 (Y): 2.460 -0.676 -1.866 -0.883 -0.608 -0.074 RESID 103 (V): -0.943 -0.107 0.654 -0.261 0.516 -0.369 RESID 104 (I): -0.784 0.122 0.836 -1.117 0.451 -0.285 RESID 105 (H): 2.375 -0.185 0.238 1.063 1.036 0.442 RESID 106 (L): -4.181 -0.366 -1.033 -1.265 0.503 -0.650 RESID 107 (D): 0.329 0.148 -1.856 -1.621 -0.053 -0.639 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 98 Average Difference: 0.141 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 109 Average Difference: 0.023 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.282 ppm Count: 101 Average Difference: -0.574 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 102 Average Difference: -0.135 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 95 Average Difference: 0.124 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 99 Average Difference: 0.031 +/- 0.435 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.744 -0.264 RESID 6 (S): C 174.995 174.995 174.318 0.677 RESID 6 (S): CA 58.675 58.675 57.878 0.797 RESID 6 (S): CB 63.822 63.822 63.186 0.636 RESID 7 (G): N 110.458 110.458 112.610 -2.152 RESID 7 (G): C 173.853 173.853 172.924 0.929 RESID 7 (G): CA 45.347 45.347 44.791 0.556 RESID 7 (G): H 8.394 8.394 8.504 -0.110 RESID 8 (N): N 119.020 119.020 117.612 1.408 RESID 8 (N): HA 4.757 4.757 4.838 -0.081 RESID 8 (N): C 175.389 175.389 174.018 1.371 RESID 8 (N): CA 53.231 53.231 52.565 0.666 RESID 8 (N): CB 38.959 38.959 41.097 -2.138 RESID 8 (N): H 8.308 8.308 8.446 -0.138 RESID 9 (V): N 120.281 120.281 121.125 -0.844 RESID 9 (V): HA 4.115 4.115 4.282 -0.167 RESID 9 (V): C 175.980 175.980 175.290 0.690 RESID 9 (V): CA 62.468 62.468 61.899 0.569 RESID 9 (V): CB 32.712 32.712 34.182 -1.470 RESID 9 (V): H 8.173 8.173 8.402 -0.229 RESID 10 (D): N 123.840 123.840 125.143 -1.303 RESID 10 (D): HA 4.624 4.624 4.629 -0.005 RESID 10 (D): C 176.599 176.599 175.001 1.598 RESID 10 (D): CA 54.390 54.390 53.915 0.475 RESID 10 (D): CB 41.343 41.343 42.199 -0.856 RESID 10 (D): H 8.418 8.418 8.656 -0.238 RESID 11 (S): N 117.003 117.003 114.096 2.907 RESID 11 (S): HA 4.395 4.395 4.914 -0.519 RESID 11 (S): C 174.834 174.834 173.039 1.795 RESID 11 (S): CA 58.886 58.886 57.358 1.528 RESID 11 (S): CB 63.740 63.740 65.807 -2.067 RESID 11 (S): H 8.312 8.312 8.400 -0.088 RESID 12 (N): N 120.512 120.512 117.396 3.116 RESID 12 (N): HA 4.685 4.685 5.024 -0.339 RESID 12 (N): C 175.646 175.646 173.918 1.728 RESID 12 (N): CA 53.793 53.793 52.716 1.077 RESID 12 (N): CB 38.630 38.630 39.639 -1.009 RESID 12 (N): H 8.511 8.511 8.410 0.101 RESID 13 (Q): N 120.057 120.057 118.552 1.505 RESID 13 (Q): HA 4.238 4.238 4.829 -0.591 RESID 13 (Q): C 175.988 175.988 173.803 2.185 RESID 13 (Q): CA 56.447 56.447 54.925 1.522 RESID 13 (Q): CB 29.137 29.137 31.536 -2.399 RESID 13 (Q): H 8.258 8.258 8.688 -0.430 RESID 14 (N): N 119.323 119.323 118.401 0.922 RESID 14 (N): HA 4.685 4.685 5.199 -0.514 RESID 14 (N): C 175.552 175.552 173.229 2.323 RESID 14 (N): CA 53.565 53.565 52.763 0.802 RESID 14 (N): CB 38.763 38.763 40.793 -2.030 RESID 14 (N): H 8.377 8.377 8.935 -0.558 RESID 15 (K): N 121.938 121.938 120.372 1.566 RESID 15 (K): HA 4.214 4.214 5.068 -0.854 RESID 15 (K): C 176.933 176.933 174.920 2.013 RESID 15 (K): CA 57.235 57.235 55.456 1.780 RESID 15 (K): CB 32.753 32.753 35.217 -2.464 RESID 15 (K): H 8.224 8.224 8.564 -0.340 RESID 16 (A): N 123.956 123.956 123.208 0.748 RESID 16 (A): HA 4.274 4.274 4.431 -0.157 RESID 16 (A): C 178.593 178.593 177.373 1.220 RESID 16 (A): CA 53.442 53.442 52.477 0.965 RESID 16 (A): CB 18.863 18.863 19.135 -0.272 RESID 16 (A): H 8.292 8.292 8.087 0.205 RESID 17 (S): N 114.462 114.462 114.695 -0.233 RESID 17 (S): HA 4.365 4.365 4.381 -0.016 RESID 17 (S): C 175.370 175.370 174.419 0.951 RESID 17 (S): CA 59.077 59.077 58.352 0.725 RESID 17 (S): CB 63.383 63.383 62.646 0.737 RESID 17 (S): H 8.200 8.200 8.131 0.069 RESID 18 (M): N 121.999 121.999 120.073 1.926 RESID 18 (M): HA 4.429 4.429 4.269 0.160 RESID 18 (M): C 176.829 176.829 174.856 1.973 RESID 18 (M): CA 56.357 56.357 56.432 -0.075 RESID 18 (M): CB 32.630 32.630 32.938 -0.307 RESID 18 (M): H 8.214 8.214 8.039 0.175 RESID 19 (L): N 122.083 122.083 126.920 -4.837 RESID 19 (L): HA 4.256 4.256 4.785 -0.529 RESID 19 (L): C 177.774 177.774 175.234 2.540 RESID 19 (L): CA 56.111 56.111 54.549 1.562 RESID 19 (L): CB 42.041 42.041 44.222 -2.181 RESID 19 (L): H 8.076 8.076 7.975 0.101 RESID 20 (Q): N 120.123 120.123 123.187 -3.064 RESID 20 (Q): HA 4.207 4.207 5.321 -1.114 RESID 20 (Q): C 176.166 176.166 173.648 2.518 RESID 20 (Q): CA 56.409 56.409 54.664 1.745 RESID 20 (Q): CB 29.196 29.196 32.060 -2.864 RESID 20 (Q): H 8.174 8.174 8.933 -0.759 RESID 21 (A): N 124.216 124.216 122.987 1.229 RESID 21 (A): HA 4.254 4.254 4.889 -0.635 RESID 21 (A): C 178.034 178.034 175.500 2.534 RESID 21 (A): CA 53.126 53.126 51.421 1.705 RESID 21 (A): CB 19.071 19.071 20.976 -1.905 RESID 21 (A): H 8.151 8.151 8.724 -0.573 RESID 22 (R): N 119.591 119.591 119.688 -0.097 RESID 22 (R): HA 4.308 4.308 5.159 -0.851 RESID 22 (R): C 176.750 176.750 174.743 2.007 RESID 22 (R): CA 56.427 56.427 55.457 0.970 RESID 22 (R): CB 30.616 30.616 31.489 -0.873 RESID 22 (R): H 8.147 8.147 8.756 -0.609 RESID 23 (L): N 122.553 122.553 121.558 0.995 RESID 23 (L): HA 4.274 4.274 4.841 -0.567 RESID 23 (L): C 177.547 177.547 175.927 1.620 RESID 23 (L): CA 55.690 55.690 54.300 1.390 RESID 23 (L): CB 42.082 42.082 44.498 -2.416 RESID 23 (L): H 8.220 8.220 8.704 -0.484 RESID 24 (N): N 118.666 118.666 117.250 1.416 RESID 24 (N): HA 4.673 4.673 5.091 -0.418 RESID 24 (N): C 175.246 175.246 173.675 1.571 RESID 24 (N): CA 53.565 53.565 52.488 1.077 RESID 24 (N): CB 38.836 38.836 39.968 -1.132 RESID 24 (N): H 8.351 8.351 8.702 -0.351 RESID 25 (D): N 120.897 120.897 119.709 1.188 RESID 25 (D): HA 4.576 4.576 4.869 -0.293 RESID 25 (D): C 176.732 176.732 175.115 1.617 RESID 25 (D): CA 54.706 54.706 53.666 1.040 RESID 25 (D): CB 41.219 41.219 42.452 -1.233 RESID 25 (D): H 8.234 8.234 8.433 -0.199 RESID 26 (E): N 121.168 121.168 120.467 0.701 RESID 26 (E): HA 4.214 4.214 4.676 -0.462 RESID 26 (E): C 176.857 176.857 175.011 1.846 RESID 26 (E): CA 57.247 57.247 55.813 1.434 RESID 26 (E): CB 29.959 29.959 31.132 -1.173 RESID 26 (E): H 8.368 8.368 8.543 -0.175 RESID 27 (A): N 124.100 124.100 126.405 -2.305 RESID 27 (A): HA 4.317 4.317 4.454 -0.137 RESID 27 (A): C 178.520 178.520 176.884 1.636 RESID 27 (A): CA 52.986 52.986 52.086 0.900 RESID 27 (A): CB 18.945 18.945 19.703 -0.758 RESID 27 (A): H 8.289 8.289 8.420 -0.131 RESID 28 (G): N 107.844 107.844 107.593 0.251 RESID 28 (G): C 175.019 175.019 174.362 0.657 RESID 28 (G): CA 45.628 45.628 45.315 0.313 RESID 28 (G): H 8.315 8.315 9.847 -1.532 RESID 29 (G): N 108.754 108.754 109.472 -0.718 RESID 29 (G): C 174.659 174.659 174.143 0.516 RESID 29 (G): CA 45.487 45.487 45.150 0.337 RESID 29 (G): H 8.266 8.266 8.941 -0.675 RESID 30 (T): N 114.068 114.068 114.354 -0.286 RESID 30 (T): HA 4.301 4.301 4.493 -0.192 RESID 30 (T): C 174.789 174.789 174.048 0.741 RESID 30 (T): CA 62.327 62.327 61.648 0.679 RESID 30 (T): CB 69.553 69.553 69.645 -0.092 RESID 30 (T): H 8.111 8.111 7.945 0.166 RESID 31 (R): N 123.536 123.536 125.053 -1.517 RESID 31 (R): HA 4.299 4.299 4.693 -0.394 RESID 31 (R): C 176.125 176.125 174.754 1.371 RESID 31 (R): CA 56.462 56.462 56.066 0.396 RESID 31 (R): CB 30.657 30.657 31.120 -0.463 RESID 31 (R): H 8.343 8.343 8.450 -0.107 RESID 32 (L): N 122.865 122.865 124.578 -1.713 RESID 32 (L): HA 4.319 4.319 4.555 -0.236 RESID 32 (L): C 177.036 177.036 176.353 0.683 RESID 32 (L): CA 55.233 55.233 54.578 0.655 RESID 32 (L): CB 42.264 42.264 43.890 -1.626 RESID 32 (L): H 8.203 8.203 8.336 -0.133 RESID 33 (L): N 123.054 123.054 123.282 -0.228 RESID 33 (L): HA 4.336 4.336 4.579 -0.243 RESID 33 (L): C 177.022 177.022 176.897 0.125 RESID 33 (L): CA 55.069 55.069 55.026 0.043 RESID 33 (L): CB 42.288 42.288 42.878 -0.590 RESID 33 (L): H 8.150 8.150 8.392 -0.242 RESID 34 (R): N 122.226 122.226 121.913 0.313 RESID 34 (R): HA 4.337 4.337 4.601 -0.264 RESID 34 (R): C 175.950 175.950 174.917 1.033 RESID 34 (R): CA 55.918 55.918 55.016 0.902 RESID 34 (R): CB 30.781 30.781 31.826 -1.045 RESID 34 (R): H 8.248 8.248 8.356 -0.108 RESID 35 (V): N 121.294 121.294 123.606 -2.312 RESID 35 (V): HA 4.041 4.041 4.019 0.022 RESID 35 (V): C 175.709 175.709 175.754 -0.045 RESID 35 (V): CA 62.240 62.240 63.938 -1.698 RESID 35 (V): CB 32.753 32.753 32.112 0.640 RESID 35 (V): H 8.107 8.107 8.429 -0.322 RESID 36 (H): N 123.522 123.522 125.490 -1.968 RESID 36 (H): HA 4.598 4.598 4.773 -0.175 RESID 36 (H): C 174.825 174.825 173.895 0.930 RESID 36 (H): CA 56.111 56.111 54.961 1.150 RESID 36 (H): CB 30.944 30.944 32.161 -1.217 RESID 36 (H): H 8.410 8.410 8.813 -0.403 RESID 37 (H): HA 4.600 4.600 4.383 0.217 RESID 37 (H): C 175.173 175.173 174.329 0.844 RESID 37 (H): CA 56.217 56.217 56.941 -0.724 RESID 37 (H): CB 31.027 31.027 30.255 0.772 RESID 38 (E): N 122.826 122.826 126.215 -3.389 RESID 38 (E): HA 4.255 4.255 4.472 -0.217 RESID 38 (E): C 176.483 176.483 175.380 1.103 RESID 38 (E): CA 56.919 56.919 54.716 2.203 RESID 38 (E): CB 30.328 30.328 31.564 -1.236 RESID 38 (E): H 8.569 8.569 8.143 0.426 RESID 39 (S): N 116.398 116.398 115.140 1.258 RESID 39 (S): HA 4.454 4.454 4.262 0.192 RESID 39 (S): C 174.497 174.497 174.367 0.130 RESID 39 (S): CA 58.552 58.552 58.534 0.018 RESID 39 (S): CB 64.028 64.028 63.626 0.402 RESID 39 (S): H 8.444 8.444 8.314 0.130 RESID 40 (D): N 122.831 122.831 121.115 1.716 RESID 40 (D): HA 4.672 4.672 4.474 0.198 RESID 40 (D): C 176.783 176.783 176.070 0.713 RESID 40 (D): CA 54.759 54.759 53.953 0.806 RESID 40 (D): CB 41.014 41.014 39.986 1.028 RESID 40 (D): H 8.469 8.469 8.368 0.101 RESID 41 (T): N 113.679 113.679 116.050 -2.371 RESID 41 (T): HA 4.181 4.181 3.953 0.228 RESID 41 (T): C 175.314 175.314 174.761 0.553 RESID 41 (T): CA 62.819 62.819 63.979 -1.160 RESID 41 (T): CB 69.576 69.576 69.178 0.397 RESID 41 (T): H 8.066 8.066 8.234 -0.168 RESID 42 (E): N 122.776 122.776 120.854 1.922 RESID 42 (E): HA 4.208 4.208 4.460 -0.252 RESID 42 (E): C 177.129 177.129 175.347 1.782 RESID 42 (E): CA 57.322 57.322 55.529 1.793 RESID 42 (E): CB 30.000 30.000 30.559 -0.559 RESID 42 (E): H 8.343 8.343 7.940 0.403 RESID 43 (E): N 121.898 121.898 122.469 -0.571 RESID 43 (E): HA 4.211 4.211 4.677 -0.466 RESID 43 (E): C 177.313 177.313 175.907 1.406 RESID 43 (E): CA 57.453 57.453 55.276 2.177 RESID 43 (E): CB 29.959 29.959 30.418 -0.459 RESID 43 (E): H 8.397 8.397 8.756 -0.359 RESID 44 (R): N 121.336 121.336 121.031 0.305 RESID 44 (R): HA 4.226 4.226 4.098 0.128 RESID 44 (R): C 178.048 178.048 176.931 1.117 RESID 44 (R): CA 57.779 57.779 56.846 0.933 RESID 44 (R): CB 30.366 30.366 28.089 2.277 RESID 44 (R): H 8.401 8.401 8.320 0.081 RESID 45 (G): N 109.098 109.098 111.473 -2.375 RESID 45 (G): C 175.522 175.522 173.646 1.876 RESID 45 (G): CA 46.400 46.400 46.015 0.385 RESID 45 (G): H 8.536 8.536 8.396 0.140 RESID 46 (F): N 121.592 121.592 118.462 3.130 RESID 46 (F): HA 4.417 4.417 4.471 -0.054 RESID 46 (F): C 177.561 177.561 176.035 1.526 RESID 46 (F): CA 60.080 60.080 59.917 0.163 RESID 46 (F): CB 38.911 38.911 40.339 -1.428 RESID 46 (F): H 8.071 8.071 7.771 0.300 RESID 47 (L): N 121.344 121.344 119.982 1.362 RESID 47 (L): HA 4.042 4.042 3.394 0.648 RESID 47 (L): C 179.621 179.621 178.428 1.193 RESID 47 (L): CA 57.460 57.460 57.855 -0.395 RESID 47 (L): CB 41.637 41.637 41.620 0.017 RESID 47 (L): H 8.215 8.215 8.051 0.164 RESID 48 (E): N 121.986 121.986 118.146 3.840 RESID 48 (E): HA 3.988 3.988 3.761 0.227 RESID 48 (E): C 177.573 177.573 177.917 -0.344 RESID 48 (E): CA 59.307 59.307 59.613 -0.306 RESID 48 (E): CB 29.648 29.648 29.459 0.189 RESID 48 (E): H 8.225 8.225 8.459 -0.234 RESID 49 (K): N 118.759 118.759 119.543 -0.784 RESID 49 (K): HA 3.243 3.243 3.124 0.119 RESID 49 (K): C 177.659 177.659 178.071 -0.412 RESID 49 (K): CA 59.886 59.886 58.321 1.565 RESID 49 (K): CB 32.302 32.302 31.704 0.598 RESID 49 (K): H 7.790 7.790 7.318 0.472 RESID 50 (A): N 120.023 120.023 121.500 -1.477 RESID 50 (A): HA 3.959 3.959 3.699 0.260 RESID 50 (A): C 180.486 180.486 179.045 1.441 RESID 50 (A): CA 54.882 54.882 54.971 -0.089 RESID 50 (A): CB 17.877 17.877 17.930 -0.053 RESID 50 (A): H 7.798 7.798 8.077 -0.279 RESID 51 (A): N 121.955 121.955 120.330 1.625 RESID 51 (A): HA 4.113 4.113 3.938 0.175 RESID 51 (A): C 180.762 180.762 179.412 1.350 RESID 51 (A): CA 55.111 55.111 54.930 0.181 RESID 51 (A): CB 18.041 18.041 18.132 -0.091 RESID 51 (A): H 7.809 7.809 7.387 0.422 RESID 52 (V): N 120.415 120.415 119.250 1.165 RESID 52 (V): HA 3.650 3.650 3.790 -0.140 RESID 52 (V): C 178.567 178.567 178.216 0.351 RESID 52 (V): CA 67.227 67.227 66.868 0.358 RESID 52 (V): CB 31.110 31.110 31.024 0.086 RESID 52 (V): H 7.944 7.944 7.253 0.691 RESID 53 (K): N 119.231 119.231 118.878 0.353 RESID 53 (K): HA 3.564 3.564 3.756 -0.192 RESID 53 (K): C 178.546 178.546 178.924 -0.378 RESID 53 (K): CA 60.720 60.720 59.099 1.621 RESID 53 (K): CB 32.251 32.251 31.772 0.479 RESID 53 (K): H 8.132 8.132 7.541 0.591 RESID 54 (K): N 119.514 119.514 119.499 0.015 RESID 54 (K): HA 3.993 3.993 3.929 0.065 RESID 54 (K): C 179.987 179.987 179.202 0.785 RESID 54 (K): CA 60.237 60.237 59.903 0.334 RESID 54 (K): CB 32.483 32.483 32.314 0.169 RESID 54 (K): H 7.956 7.956 7.518 0.438 RESID 55 (M): N 119.732 119.732 117.370 2.362 RESID 55 (M): HA 4.251 4.251 4.035 0.216 RESID 55 (M): C 177.536 177.536 178.472 -0.936 RESID 55 (M): CA 58.396 58.396 58.772 -0.376 RESID 55 (M): CB 34.228 34.228 32.370 1.858 RESID 55 (M): H 7.816 7.816 7.951 -0.135 RESID 56 (A): N 122.295 122.295 122.618 -0.323 RESID 56 (A): HA 4.152 4.152 4.125 0.027 RESID 56 (A): C 179.615 179.615 179.437 0.178 RESID 56 (A): CA 55.338 55.338 55.394 -0.056 RESID 56 (A): CB 19.106 19.106 18.090 1.016 RESID 56 (A): H 8.724 8.724 7.944 0.779 RESID 57 (K): N 117.704 117.704 119.422 -1.718 RESID 57 (K): HA 4.084 4.084 4.042 0.042 RESID 57 (K): C 179.358 179.358 178.883 0.475 RESID 57 (K): CA 59.974 59.974 59.653 0.321 RESID 57 (K): CB 32.501 32.501 32.430 0.071 RESID 57 (K): H 8.444 8.444 8.050 0.394 RESID 58 (A): N 122.736 122.736 120.278 2.458 RESID 58 (A): HA 4.171 4.171 3.989 0.182 RESID 58 (A): C 180.708 180.708 179.571 1.137 RESID 58 (A): CA 55.111 55.111 55.095 0.016 RESID 58 (A): CB 17.548 17.548 18.240 -0.692 RESID 58 (A): H 7.701 7.701 7.479 0.222 RESID 59 (I): N 117.672 117.672 119.024 -1.352 RESID 59 (I): HA 3.673 3.673 3.877 -0.204 RESID 59 (I): C 177.728 177.728 178.192 -0.464 RESID 59 (I): CA 63.978 63.978 64.526 -0.548 RESID 59 (I): CB 37.813 37.813 37.937 -0.124 RESID 59 (I): H 7.547 7.547 7.528 0.019 RESID 60 (M): N 117.653 117.653 116.494 1.159 RESID 60 (M): HA 4.098 4.098 4.076 0.022 RESID 60 (M): C 178.085 178.085 177.281 0.804 RESID 60 (M): CA 58.060 58.060 58.328 -0.268 RESID 60 (M): CB 32.178 32.178 32.614 -0.436 RESID 60 (M): H 7.718 7.718 8.036 -0.318 RESID 61 (A): N 118.874 118.874 120.162 -1.288 RESID 61 (A): HA 4.274 4.274 4.359 -0.085 RESID 61 (A): C 177.758 177.758 178.286 -0.528 RESID 61 (A): CA 53.442 53.442 52.649 0.793 RESID 61 (A): CB 19.068 19.068 19.832 -0.764 RESID 61 (A): H 7.513 7.513 7.423 0.090 RESID 62 (D): N 115.735 115.735 119.862 -4.127 RESID 62 (D): HA 4.933 4.933 5.131 -0.198 RESID 62 (D): C 172.960 172.960 174.866 -1.906 RESID 62 (D): CA 51.124 51.124 51.544 -0.420 RESID 62 (D): CB 41.384 41.384 41.761 -0.377 RESID 62 (D): H 7.615 7.615 7.943 -0.328 RESID 63 (P): HA 4.446 4.446 4.347 0.099 RESID 63 (P): C 179.157 179.157 177.763 1.394 RESID 63 (P): CA 64.399 64.399 64.998 -0.599 RESID 63 (P): CB 32.260 32.260 32.558 -0.298 RESID 64 (N): N 115.566 115.566 115.273 0.293 RESID 64 (N): HA 4.552 4.552 4.430 0.122 RESID 64 (N): C 176.867 176.867 177.415 -0.548 RESID 64 (N): CA 55.321 55.321 55.530 -0.209 RESID 64 (N): CB 37.901 37.901 37.196 0.705 RESID 64 (N): H 8.094 8.094 8.816 -0.722 RESID 65 (K): N 118.691 118.691 120.462 -1.771 RESID 65 (K): HA 4.178 4.178 3.997 0.181 RESID 65 (K): C 175.844 175.844 177.924 -2.080 RESID 65 (K): CA 56.234 56.234 58.811 -2.577 RESID 65 (K): CB 32.877 32.877 31.596 1.281 RESID 65 (K): H 8.185 8.185 8.091 0.094 RESID 66 (A): N 120.147 120.147 122.484 -2.337 RESID 66 (A): HA 3.042 3.042 3.450 -0.408 RESID 66 (A): C 176.697 176.697 178.921 -2.224 RESID 66 (A): CA 55.812 55.812 55.283 0.529 RESID 66 (A): CB 18.234 18.234 17.866 0.368 RESID 66 (A): H 7.233 7.233 7.552 -0.319 RESID 67 (D): N 114.524 114.524 118.336 -3.812 RESID 67 (D): HA 4.173 4.173 4.458 -0.285 RESID 67 (D): C 178.071 178.071 178.724 -0.653 RESID 67 (D): CA 58.368 58.368 57.743 0.625 RESID 67 (D): CB 40.644 40.644 40.215 0.429 RESID 67 (D): H 8.114 8.114 7.917 0.197 RESID 68 (E): N 117.486 117.486 119.304 -1.818 RESID 68 (E): HA 3.893 3.893 4.051 -0.158 RESID 68 (E): C 178.885 178.885 179.004 -0.119 RESID 68 (E): CA 58.745 58.745 58.894 -0.149 RESID 68 (E): CB 29.661 29.661 29.448 0.212 RESID 68 (E): H 7.846 7.846 7.720 0.126 RESID 69 (V): N 120.957 120.957 120.631 0.326 RESID 69 (V): HA 3.046 3.046 3.159 -0.113 RESID 69 (V): C 176.618 176.618 177.789 -1.171 RESID 69 (V): CA 66.453 66.453 65.672 0.781 RESID 69 (V): CB 31.039 31.039 30.247 0.792 RESID 69 (V): H 7.325 7.325 7.629 -0.304 RESID 70 (Y): N 117.638 117.638 117.366 0.272 RESID 70 (Y): HA 4.175 4.175 4.075 0.100 RESID 70 (Y): C 178.493 178.493 178.042 0.451 RESID 70 (Y): CA 57.481 57.481 61.639 -4.158 RESID 70 (Y): CB 33.863 33.863 36.898 -3.035 RESID 70 (Y): H 8.483 8.483 8.222 0.261 RESID 71 (K): N 117.283 117.283 118.714 -1.431 RESID 71 (K): HA 4.214 4.214 3.910 0.304 RESID 71 (K): C 178.790 178.790 179.004 -0.214 RESID 71 (K): CA 59.793 59.793 59.657 0.136 RESID 71 (K): CB 32.507 32.507 32.062 0.445 RESID 71 (K): H 7.754 7.754 7.771 -0.017 RESID 72 (K): N 120.053 120.053 119.663 0.390 RESID 72 (K): HA 4.141 4.141 3.890 0.251 RESID 72 (K): C 180.399 180.399 179.158 1.241 RESID 72 (K): CA 59.728 59.728 59.604 0.124 RESID 72 (K): CB 32.014 32.014 32.078 -0.064 RESID 72 (K): H 7.386 7.386 7.899 -0.512 RESID 73 (W): N 121.910 121.910 119.853 2.057 RESID 73 (W): HA 4.513 4.513 4.551 -0.038 RESID 73 (W): C 177.981 177.981 179.129 -1.148 RESID 73 (W): CA 57.915 57.915 60.338 -2.423 RESID 73 (W): CB 29.562 29.562 28.222 1.340 RESID 73 (W): H 8.659 8.659 8.306 0.353 RESID 74 (A): N 123.471 123.471 121.748 1.723 RESID 74 (A): HA 4.492 4.492 4.207 0.285 RESID 74 (A): C 182.881 182.881 179.830 3.051 RESID 74 (A): CA 55.349 55.349 55.105 0.244 RESID 74 (A): CB 18.392 18.392 18.299 0.093 RESID 74 (A): H 9.137 9.137 8.098 1.039 RESID 75 (D): N 121.896 121.896 117.388 4.508 RESID 75 (D): HA 4.464 4.464 4.407 0.057 RESID 75 (D): C 178.714 178.714 178.452 0.262 RESID 75 (D): CA 57.094 57.094 56.371 0.723 RESID 75 (D): CB 40.585 40.585 40.805 -0.220 RESID 75 (D): H 8.804 8.804 8.205 0.599 RESID 76 (K): N 118.966 118.966 116.853 2.113 RESID 76 (K): HA 4.029 4.029 4.029 0.000 RESID 76 (K): C 176.868 176.868 177.560 -0.692 RESID 76 (K): CA 56.497 56.497 56.717 -0.220 RESID 76 (K): CB 31.685 31.685 32.832 -1.147 RESID 76 (K): H 7.630 7.630 7.918 -0.288 RESID 77 (G): N 107.310 107.310 106.711 0.599 RESID 77 (G): C 175.407 175.407 173.738 1.669 RESID 77 (G): CA 45.189 45.189 44.630 0.559 RESID 77 (G): H 7.901 7.901 7.607 0.294 RESID 78 (Y): N 117.917 117.917 120.506 -2.589 RESID 78 (Y): HA 5.292 5.292 4.988 0.304 RESID 78 (Y): C 178.422 178.422 175.129 3.293 RESID 78 (Y): CA 55.545 55.545 56.456 -0.912 RESID 78 (Y): CB 36.781 36.781 40.223 -3.442 RESID 78 (Y): H 7.506 7.506 7.555 -0.049 RESID 79 (T): N 119.420 119.420 113.149 6.271 RESID 79 (T): HA 4.518 4.518 4.793 -0.275 RESID 79 (T): C 175.648 175.648 175.512 0.136 RESID 79 (T): CA 60.027 60.027 60.156 -0.129 RESID 79 (T): CB 71.622 71.622 71.950 -0.328 RESID 79 (T): H 8.957 8.957 8.247 0.710 RESID 80 (L): N 119.655 119.655 122.483 -2.828 RESID 80 (L): HA 4.180 4.180 4.009 0.171 RESID 80 (L): C 180.085 180.085 178.614 1.471 RESID 80 (L): CA 58.913 58.913 58.969 -0.057 RESID 80 (L): CB 39.653 39.653 41.045 -1.392 RESID 80 (L): H 9.005 9.005 8.912 0.093 RESID 81 (T): N 115.259 115.259 112.905 2.354 RESID 81 (T): HA 3.939 3.939 3.980 -0.041 RESID 81 (T): C 177.000 177.000 176.927 0.073 RESID 81 (T): CA 66.349 66.349 66.157 0.192 RESID 81 (T): CB 68.591 68.591 68.079 0.513 RESID 81 (T): H 8.135 8.135 8.164 -0.029 RESID 82 (Q): N 121.304 121.304 119.817 1.487 RESID 82 (Q): HA 3.653 3.653 3.756 -0.103 RESID 82 (Q): C 178.354 178.354 177.460 0.894 RESID 82 (Q): CA 58.640 58.640 57.609 1.031 RESID 82 (Q): CB 28.914 28.914 28.174 0.740 RESID 82 (Q): H 7.641 7.641 7.375 0.266 RESID 83 (M): N 117.464 117.464 119.808 -2.344 RESID 83 (M): HA 4.425 4.425 3.552 0.873 RESID 83 (M): C 177.906 177.906 177.981 -0.075 RESID 83 (M): CA 55.462 55.462 57.843 -2.381 RESID 83 (M): CB 29.014 29.014 31.937 -2.923 RESID 83 (M): H 8.665 8.665 8.312 0.353 RESID 84 (S): N 114.879 114.879 114.827 0.052 RESID 84 (S): HA 3.689 3.689 4.011 -0.322 RESID 84 (S): C 176.666 176.666 176.629 0.037 RESID 84 (S): CA 61.347 61.347 61.964 -0.617 RESID 84 (S): CB 62.356 62.356 62.666 -0.310 RESID 84 (S): H 8.607 8.607 7.938 0.669 RESID 85 (N): N 117.904 117.904 119.196 -1.292 RESID 85 (N): HA 4.415 4.415 4.413 0.002 RESID 85 (N): C 177.997 177.997 177.955 0.042 RESID 85 (N): CA 55.953 55.953 55.744 0.209 RESID 85 (N): CB 38.260 38.260 38.244 0.016 RESID 85 (N): H 7.204 7.204 7.396 -0.192 RESID 86 (F): N 118.316 118.316 117.586 0.730 RESID 86 (F): HA 4.428 4.428 4.242 0.186 RESID 86 (F): C 177.478 177.478 176.930 0.548 RESID 86 (F): CA 58.394 58.394 58.501 -0.107 RESID 86 (F): CB 38.835 38.835 38.375 0.460 RESID 86 (F): H 8.367 8.367 7.422 0.945 RESID 87 (L): N 112.533 112.533 116.906 -4.373 RESID 87 (L): HA 4.100 4.100 4.129 -0.029 RESID 87 (L): C 176.474 176.474 176.167 0.307 RESID 87 (L): CA 54.549 54.549 53.690 0.859 RESID 87 (L): CB 41.371 41.371 40.123 1.248 RESID 87 (L): H 7.778 7.778 7.925 -0.147 RESID 88 (K): N 119.798 119.798 120.437 -0.639 RESID 88 (K): HA 4.248 4.248 4.056 0.192 RESID 88 (K): C 176.594 176.594 177.149 -0.555 RESID 88 (K): CA 57.674 57.674 57.707 -0.033 RESID 88 (K): CB 32.671 32.671 33.090 -0.418 RESID 88 (K): H 7.328 7.328 7.272 0.056 RESID 89 (S): N 117.937 117.937 111.708 6.229 RESID 89 (S): HA 4.785 4.785 4.093 0.692 RESID 89 (S): CA 57.375 57.375 58.669 -1.294 RESID 89 (S): CB 64.838 64.838 61.994 2.844 RESID 89 (S): H 8.197 8.197 8.646 -0.449 RESID 90 (K): HA 4.154 4.154 3.876 0.278 RESID 90 (K): C 177.472 177.472 175.871 1.601 RESID 90 (K): CA 58.394 58.394 57.605 0.789 RESID 90 (K): CB 31.767 31.767 30.785 0.983 RESID 90 (K): H 7.981 7.981 8.529 -0.548 RESID 91 (T): N 113.435 113.435 114.866 -1.431 RESID 91 (T): HA 4.342 4.342 4.508 -0.166 RESID 91 (T): C 174.236 174.236 173.541 0.695 RESID 91 (T): CA 61.203 61.203 61.207 -0.004 RESID 91 (T): CB 69.254 69.254 70.928 -1.674 RESID 91 (T): H 7.942 7.942 7.874 0.068 RESID 92 (A): N 129.685 129.685 127.270 2.415 RESID 92 (A): HA 4.178 4.178 4.566 -0.388 RESID 92 (A): C 178.710 178.710 176.612 2.098 RESID 92 (A): CA 53.583 53.583 52.100 1.483 RESID 92 (A): CB 18.081 18.081 18.699 -0.618 RESID 92 (A): H 8.603 8.603 8.592 0.011 RESID 93 (G): N 109.919 109.919 106.426 3.493 RESID 93 (G): C 176.310 176.310 173.590 2.720 RESID 93 (G): CA 45.505 45.505 45.626 -0.121 RESID 93 (G): H 8.823 8.823 8.020 0.803 RESID 94 (K): N 120.949 120.949 119.659 1.290 RESID 94 (K): HA 3.792 3.792 4.362 -0.570 RESID 94 (K): C 177.630 177.630 175.996 1.634 RESID 94 (K): CA 59.606 59.606 56.789 2.817 RESID 94 (K): CB 33.246 33.246 33.820 -0.574 RESID 94 (K): H 7.501 7.501 8.155 -0.654 RESID 95 (Y): N 113.034 113.034 118.159 -5.125 RESID 95 (Y): HA 5.047 5.047 4.746 0.301 RESID 95 (Y): C 176.649 176.649 175.791 0.858 RESID 95 (Y): CA 56.936 56.936 56.818 0.118 RESID 95 (Y): CB 39.000 39.000 37.347 1.653 RESID 95 (Y): H 8.670 8.670 8.438 0.232 RESID 96 (D): N 123.097 123.097 122.053 1.044 RESID 96 (D): HA 4.329 4.329 4.494 -0.165 RESID 96 (D): C 178.087 178.087 178.016 0.071 RESID 96 (D): CA 58.619 58.619 58.198 0.421 RESID 96 (D): CB 39.570 39.570 41.048 -1.478 RESID 96 (D): H 7.756 7.756 8.064 -0.308 RESID 97 (R): N 118.384 118.384 119.653 -1.269 RESID 97 (R): HA 4.262 4.262 4.202 0.060 RESID 97 (R): C 179.927 179.927 178.536 1.391 RESID 97 (R): CA 59.746 59.746 59.153 0.593 RESID 97 (R): CB 29.794 29.794 29.187 0.607 RESID 97 (R): H 8.897 8.897 8.819 0.078 RESID 98 (V): N 119.642 119.642 119.755 -0.113 RESID 98 (V): HA 3.938 3.938 4.155 -0.217 RESID 98 (V): C 179.630 179.630 178.107 1.523 RESID 98 (V): CA 65.804 65.804 65.676 0.128 RESID 98 (V): CB 32.054 32.054 32.078 -0.024 RESID 98 (V): H 7.578 7.578 7.736 -0.158 RESID 99 (Y): N 122.432 122.432 120.889 1.543 RESID 99 (Y): HA 3.934 3.934 4.086 -0.152 RESID 99 (Y): C 176.400 176.400 177.548 -1.148 RESID 99 (Y): CA 62.906 62.906 62.379 0.527 RESID 99 (Y): CB 38.322 38.322 38.558 -0.236 RESID 99 (Y): H 8.635 8.635 8.887 -0.252 RESID 100 (N): N 117.211 117.211 117.361 -0.150 RESID 100 (N): HA 4.286 4.286 4.243 0.043 RESID 100 (N): C 178.488 178.488 177.298 1.190 RESID 100 (N): CA 55.856 55.856 56.710 -0.854 RESID 100 (N): CB 37.849 37.849 38.111 -0.262 RESID 100 (N): H 9.024 9.024 8.744 0.280 RESID 101 (G): N 105.413 105.413 107.510 -2.097 RESID 101 (G): C 175.833 175.833 175.712 0.121 RESID 101 (G): CA 47.032 47.032 47.234 -0.202 RESID 101 (G): H 7.908 7.908 7.864 0.044 RESID 102 (Y): N 126.373 126.373 123.708 2.665 RESID 102 (Y): HA 3.467 3.467 3.904 -0.437 RESID 102 (Y): C 176.016 176.016 177.782 -1.766 RESID 102 (Y): CA 59.553 59.553 60.381 -0.828 RESID 102 (Y): CB 37.890 37.890 38.424 -0.534 RESID 102 (Y): H 7.581 7.581 7.496 0.085 RESID 103 (V): N 117.870 117.870 118.400 -0.530 RESID 103 (V): HA 3.142 3.142 3.347 -0.205 RESID 103 (V): C 178.786 178.786 178.204 0.582 RESID 103 (V): CA 66.577 66.577 66.415 0.163 RESID 103 (V): CB 31.747 31.747 30.780 0.967 RESID 103 (V): H 7.510 7.510 7.842 -0.332 RESID 104 (I): N 116.770 116.770 118.190 -1.420 RESID 104 (I): HA 3.692 3.692 3.541 0.151 RESID 104 (I): C 178.703 178.703 177.597 1.106 RESID 104 (I): CA 63.837 63.837 64.916 -1.079 RESID 104 (I): CB 37.932 37.932 37.688 0.244 RESID 104 (I): H 7.056 7.056 7.377 -0.321 RESID 105 (H): N 121.324 121.324 119.370 1.954 RESID 105 (H): HA 3.952 3.952 4.044 -0.092 RESID 105 (H): C 176.974 176.974 177.831 -0.857 RESID 105 (H): CA 60.150 60.150 59.838 0.312 RESID 105 (H): CB 30.524 30.524 29.822 0.702 RESID 105 (H): H 7.864 7.864 7.591 0.273 RESID 106 (L): N 115.126 115.126 119.390 -4.264 RESID 106 (L): HA 3.835 3.835 4.240 -0.405 RESID 106 (L): C 177.315 177.315 178.720 -1.405 RESID 106 (L): CA 55.707 55.707 58.460 -2.753 RESID 106 (L): CB 42.041 42.041 40.317 1.724 RESID 106 (L): H 7.517 7.517 7.944 -0.427 RESID 107 (D): N 119.221 119.221 118.911 0.310 RESID 107 (D): HA 4.501 4.501 4.353 0.148 RESID 107 (D): C 175.224 175.224 177.173 -1.949 RESID 107 (D): CA 54.618 54.618 55.765 -1.147 RESID 107 (D): CB 40.765 40.765 41.148 -0.383 RESID 107 (D): H 7.512 7.512 7.728 -0.216 N HA C CA CB H RESID 7 (G): -2.152 ----- 0.929 0.556 ----- -0.110 RESID 8 (N): 1.408 -0.081 1.371 0.666 -2.138 -0.138 RESID 9 (V): -0.844 -0.167 0.690 0.569 -1.470 -0.229 RESID 10 (D): -1.303 -0.005 1.598 0.475 -0.856 -0.238 RESID 11 (S): 2.907 -0.519 1.795 1.528 -2.067 -0.088 RESID 12 (N): 3.116 -0.339 1.728 1.077 -1.009 0.101 RESID 13 (Q): 1.505 -0.591 2.185 1.522 -2.399 -0.430 RESID 14 (N): 0.922 -0.514 2.323 0.802 -2.030 -0.558 RESID 15 (K): 1.566 -0.854 2.013 1.780 -2.464 -0.340 RESID 16 (A): 0.748 -0.157 1.220 0.965 -0.272 0.205 RESID 17 (S): -0.233 -0.016 0.951 0.725 0.737 0.069 RESID 18 (M): 1.926 0.160 1.973 -0.075 -0.307 0.175 RESID 19 (L): -4.837 -0.529 2.540 1.562 -2.181 0.101 RESID 20 (Q): -3.064 -1.114 2.518 1.745 -2.864 -0.759 RESID 21 (A): 1.229 -0.635 2.534 1.705 -1.905 -0.573 RESID 22 (R): -0.097 -0.851 2.007 0.970 -0.873 -0.609 RESID 23 (L): 0.995 -0.567 1.620 1.390 -2.416 -0.484 RESID 24 (N): 1.416 -0.418 1.571 1.077 -1.132 -0.351 RESID 25 (D): 1.188 -0.293 1.617 1.040 -1.233 -0.199 RESID 26 (E): 0.701 -0.462 1.846 1.434 -1.173 -0.175 RESID 27 (A): -2.305 -0.137 1.636 0.900 -0.758 -0.131 RESID 28 (G): 0.251 ----- 0.657 0.313 ----- -1.532 RESID 29 (G): -0.718 ----- 0.516 0.337 ----- -0.675 RESID 30 (T): -0.286 -0.192 0.741 0.679 -0.092 0.166 RESID 31 (R): -1.517 -0.394 1.371 0.396 -0.463 -0.107 RESID 32 (L): -1.713 -0.236 0.683 0.655 -1.626 -0.133 RESID 33 (L): -0.228 -0.243 0.125 0.043 -0.590 -0.242 RESID 34 (R): 0.313 -0.264 1.033 0.902 -1.045 -0.108 RESID 35 (V): -2.312 0.022 -0.045 -1.698 0.640 -0.322 RESID 36 (H): -1.968 -0.175 0.930 1.150 -1.217 -0.403 RESID 37 (H): ----- 0.217 0.844 -0.724 0.772 ----- RESID 38 (E): -3.389 -0.217 1.103 2.203 -1.236 0.426 RESID 39 (S): 1.258 0.192 0.130 0.018 0.402 0.130 RESID 40 (D): 1.716 0.198 0.713 0.806 1.028 0.101 RESID 41 (T): -2.371 0.228 0.553 -1.160 0.397 -0.168 RESID 42 (E): 1.922 -0.252 1.782 1.793 -0.559 0.403 RESID 43 (E): -0.571 -0.466 1.406 2.177 -0.459 -0.359 RESID 44 (R): 0.305 0.128 1.117 0.933 2.277 0.081 RESID 45 (G): -2.375 ----- 1.876 0.385 ----- 0.140 RESID 46 (F): 3.130 -0.054 1.526 0.163 -1.428 0.300 RESID 47 (L): 1.362 0.648 1.193 -0.395 0.017 0.164 RESID 48 (E): 3.840 0.227 -0.344 -0.306 0.189 -0.234 RESID 49 (K): -0.784 0.119 -0.412 1.565 0.598 0.472 RESID 50 (A): -1.477 0.260 1.441 -0.089 -0.053 -0.279 RESID 51 (A): 1.625 0.175 1.350 0.181 -0.091 0.422 RESID 52 (V): 1.165 -0.140 0.351 0.358 0.086 0.691 RESID 53 (K): 0.353 -0.192 -0.378 1.621 0.479 0.591 RESID 54 (K): 0.015 0.065 0.785 0.334 0.169 0.438 RESID 55 (M): 2.362 0.216 -0.936 -0.376 1.858 -0.135 RESID 56 (A): -0.323 0.027 0.178 -0.056 1.016 0.779 RESID 57 (K): -1.718 0.042 0.475 0.321 0.071 0.394 RESID 58 (A): 2.458 0.182 1.137 0.016 -0.692 0.222 RESID 59 (I): -1.352 -0.204 -0.464 -0.548 -0.124 0.019 RESID 60 (M): 1.159 0.022 0.804 -0.268 -0.436 -0.318 RESID 61 (A): -1.288 -0.085 -0.528 0.793 -0.764 0.090 RESID 62 (D): -4.127 -0.198 -1.906 -0.420 -0.377 -0.328 RESID 63 (P): ----- 0.099 1.394 -0.599 -0.298 ----- RESID 64 (N): 0.293 0.122 -0.548 -0.209 0.705 -0.722 RESID 65 (K): -1.771 0.181 -2.080 -2.577 1.281 0.094 RESID 66 (A): -2.337 -0.408 -2.224 0.529 0.368 -0.319 RESID 67 (D): -3.812 -0.285 -0.653 0.625 0.429 0.197 RESID 68 (E): -1.818 -0.158 -0.119 -0.149 0.212 0.126 RESID 69 (V): 0.326 -0.113 -1.171 0.781 0.792 -0.304 RESID 70 (Y): 0.272 0.100 0.451 -4.158 -3.035 0.261 RESID 71 (K): -1.431 0.304 -0.214 0.136 0.445 -0.017 RESID 72 (K): 0.390 0.251 1.241 0.124 -0.064 -0.512 RESID 73 (W): 2.057 -0.038 -1.148 -2.423 1.340 0.353 RESID 74 (A): 1.723 0.285 3.051 0.244 0.093 1.039 RESID 75 (D): 4.508 0.057 0.262 0.723 -0.220 0.599 RESID 76 (K): 2.113 0.000 -0.692 -0.220 -1.147 -0.288 RESID 77 (G): 0.599 ----- 1.669 0.559 ----- 0.294 RESID 78 (Y): -2.589 0.304 3.293 -0.912 -3.442 -0.049 RESID 79 (T): 6.271 -0.275 0.136 -0.129 -0.328 0.710 RESID 80 (L): -2.828 0.171 1.471 -0.057 -1.392 0.093 RESID 81 (T): 2.354 -0.041 0.073 0.192 0.513 -0.029 RESID 82 (Q): 1.487 -0.103 0.894 1.031 0.740 0.266 RESID 83 (M): -2.344 0.873 -0.075 -2.381 -2.923 0.353 RESID 84 (S): 0.052 -0.322 0.037 -0.617 -0.310 0.669 RESID 85 (N): -1.292 0.002 0.042 0.209 0.016 -0.192 RESID 86 (F): 0.730 0.186 0.548 -0.107 0.460 0.945 RESID 87 (L): -4.373 -0.029 0.307 0.859 1.248 -0.147 RESID 88 (K): -0.639 0.192 -0.555 -0.033 -0.418 0.056 RESID 89 (S): 6.229 0.692 ----- -1.294 2.844 -0.449 RESID 90 (K): ----- 0.278 1.601 0.789 0.983 -0.548 RESID 91 (T): -1.431 -0.166 0.695 -0.004 -1.674 0.068 RESID 92 (A): 2.415 -0.388 2.098 1.483 -0.618 0.011 RESID 93 (G): 3.493 ----- 2.720 -0.121 ----- 0.803 RESID 94 (K): 1.290 -0.570 1.634 2.817 -0.574 -0.654 RESID 95 (Y): -5.125 0.301 0.858 0.118 1.653 0.232 RESID 96 (D): 1.044 -0.165 0.071 0.421 -1.478 -0.308 RESID 97 (R): -1.269 0.060 1.391 0.593 0.607 0.078 RESID 98 (V): -0.113 -0.217 1.523 0.128 -0.024 -0.158 RESID 99 (Y): 1.543 -0.152 -1.148 0.527 -0.236 -0.252 RESID 100 (N): -0.150 0.043 1.190 -0.854 -0.262 0.280 RESID 101 (G): -2.097 ----- 0.121 -0.202 ----- 0.044 RESID 102 (Y): 2.665 -0.437 -1.766 -0.828 -0.534 0.085 RESID 103 (V): -0.530 -0.205 0.582 0.163 0.967 -0.332 RESID 104 (I): -1.420 0.151 1.106 -1.079 0.244 -0.321 RESID 105 (H): 1.954 -0.092 -0.857 0.312 0.702 0.273 RESID 106 (L): -4.264 -0.405 -1.405 -2.753 1.724 -0.427 RESID 107 (D): 0.310 0.148 -1.949 -1.147 -0.383 -0.216 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 98 Average Difference: -0.020 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 109 Average Difference: 0.079 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.351 ppm Count: 101 Average Difference: -0.703 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 102 Average Difference: -0.253 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 95 Average Difference: 0.320 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 99 Average Difference: 0.024 +/- 0.409 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.844 -0.364 RESID 6 (S): C 174.995 174.995 173.499 1.496 RESID 6 (S): CA 58.675 58.675 57.462 1.213 RESID 6 (S): CB 63.822 63.822 65.345 -1.523 RESID 7 (G): N 110.458 110.458 109.304 1.154 RESID 7 (G): C 173.853 173.853 174.361 -0.508 RESID 7 (G): CA 45.347 45.347 45.225 0.122 RESID 7 (G): H 8.394 8.394 8.336 0.058 RESID 8 (N): N 119.020 119.020 118.023 0.997 RESID 8 (N): HA 4.757 4.757 4.543 0.214 RESID 8 (N): C 175.389 175.389 174.867 0.522 RESID 8 (N): CA 53.231 53.231 53.044 0.187 RESID 8 (N): CB 38.959 38.959 37.934 1.025 RESID 8 (N): H 8.308 8.308 8.288 0.020 RESID 9 (V): N 120.281 120.281 115.558 4.723 RESID 9 (V): HA 4.115 4.115 4.133 -0.018 RESID 9 (V): C 175.980 175.980 175.462 0.518 RESID 9 (V): CA 62.468 62.468 63.077 -0.609 RESID 9 (V): CB 32.712 32.712 33.054 -0.342 RESID 9 (V): H 8.173 8.173 7.644 0.529 RESID 10 (D): N 123.840 123.840 122.954 0.886 RESID 10 (D): HA 4.624 4.624 5.208 -0.584 RESID 10 (D): C 176.599 176.599 174.637 1.962 RESID 10 (D): CA 54.390 54.390 53.547 0.843 RESID 10 (D): CB 41.343 41.343 42.422 -1.079 RESID 10 (D): H 8.418 8.418 8.951 -0.533 RESID 11 (S): N 117.003 117.003 114.612 2.391 RESID 11 (S): HA 4.395 4.395 5.117 -0.722 RESID 11 (S): C 174.834 174.834 172.556 2.278 RESID 11 (S): CA 58.886 58.886 57.741 1.145 RESID 11 (S): CB 63.740 63.740 64.584 -0.844 RESID 11 (S): H 8.312 8.312 8.775 -0.463 RESID 12 (N): N 120.512 120.512 119.083 1.429 RESID 12 (N): HA 4.685 4.685 5.271 -0.586 RESID 12 (N): C 175.646 175.646 173.191 2.455 RESID 12 (N): CA 53.793 53.793 52.584 1.209 RESID 12 (N): CB 38.630 38.630 39.876 -1.246 RESID 12 (N): H 8.511 8.511 8.709 -0.198 RESID 13 (Q): N 120.057 120.057 119.203 0.854 RESID 13 (Q): HA 4.238 4.238 4.639 -0.401 RESID 13 (Q): C 175.988 175.988 173.791 2.197 RESID 13 (Q): CA 56.447 56.447 56.469 -0.022 RESID 13 (Q): CB 29.137 29.137 30.165 -1.028 RESID 13 (Q): H 8.258 8.258 8.877 -0.619 RESID 14 (N): N 119.323 119.323 118.673 0.650 RESID 14 (N): HA 4.685 4.685 5.066 -0.381 RESID 14 (N): C 175.552 175.552 173.671 1.881 RESID 14 (N): CA 53.565 53.565 52.978 0.587 RESID 14 (N): CB 38.763 38.763 40.018 -1.255 RESID 14 (N): H 8.377 8.377 8.363 0.014 RESID 15 (K): N 121.938 121.938 120.346 1.592 RESID 15 (K): HA 4.214 4.214 5.231 -1.017 RESID 15 (K): C 176.933 176.933 174.676 2.257 RESID 15 (K): CA 57.235 57.235 55.447 1.788 RESID 15 (K): CB 32.753 32.753 35.272 -2.518 RESID 15 (K): H 8.224 8.224 8.716 -0.492 RESID 16 (A): N 123.956 123.956 123.218 0.738 RESID 16 (A): HA 4.274 4.274 4.496 -0.222 RESID 16 (A): C 178.593 178.593 175.895 2.698 RESID 16 (A): CA 53.442 53.442 51.481 1.961 RESID 16 (A): CB 18.863 18.863 20.259 -1.396 RESID 16 (A): H 8.292 8.292 8.333 -0.041 RESID 17 (S): N 114.462 114.462 119.382 -4.920 RESID 17 (S): HA 4.365 4.365 4.457 -0.092 RESID 17 (S): C 175.370 175.370 175.261 0.109 RESID 17 (S): CA 59.077 59.077 58.372 0.705 RESID 17 (S): CB 63.383 63.383 63.337 0.046 RESID 17 (S): H 8.200 8.200 8.502 -0.302 RESID 18 (M): N 121.999 121.999 125.509 -3.510 RESID 18 (M): HA 4.429 4.429 4.223 0.206 RESID 18 (M): C 176.829 176.829 176.485 0.344 RESID 18 (M): CA 56.357 56.357 57.326 -0.969 RESID 18 (M): CB 32.630 32.630 33.246 -0.616 RESID 18 (M): H 8.214 8.214 8.624 -0.410 RESID 19 (L): N 122.083 122.083 117.510 4.573 RESID 19 (L): HA 4.256 4.256 4.573 -0.317 RESID 19 (L): C 177.774 177.774 175.878 1.896 RESID 19 (L): CA 56.111 56.111 54.321 1.790 RESID 19 (L): CB 42.041 42.041 43.535 -1.494 RESID 19 (L): H 8.076 8.076 7.518 0.558 RESID 20 (Q): N 120.123 120.123 123.490 -3.367 RESID 20 (Q): HA 4.207 4.207 4.477 -0.270 RESID 20 (Q): C 176.166 176.166 174.797 1.369 RESID 20 (Q): CA 56.409 56.409 55.679 0.730 RESID 20 (Q): CB 29.196 29.196 29.330 -0.134 RESID 20 (Q): H 8.174 8.174 8.290 -0.116 RESID 21 (A): N 124.216 124.216 121.883 2.333 RESID 21 (A): HA 4.254 4.254 4.818 -0.564 RESID 21 (A): C 178.034 178.034 175.980 2.054 RESID 21 (A): CA 53.126 53.126 51.260 1.866 RESID 21 (A): CB 19.071 19.071 20.532 -1.461 RESID 21 (A): H 8.151 8.151 8.394 -0.243 RESID 22 (R): N 119.591 119.591 118.454 1.137 RESID 22 (R): HA 4.308 4.308 4.444 -0.136 RESID 22 (R): C 176.750 176.750 173.963 2.787 RESID 22 (R): CA 56.427 56.427 55.691 0.736 RESID 22 (R): CB 30.616 30.616 30.548 0.068 RESID 22 (R): H 8.147 8.147 8.356 -0.209 RESID 23 (L): N 122.553 122.553 119.025 3.528 RESID 23 (L): HA 4.274 4.274 5.079 -0.805 RESID 23 (L): C 177.547 177.547 175.219 2.328 RESID 23 (L): CA 55.690 55.690 53.791 1.899 RESID 23 (L): CB 42.082 42.082 45.251 -3.169 RESID 23 (L): H 8.220 8.220 8.826 -0.606 RESID 24 (N): N 118.666 118.666 116.983 1.683 RESID 24 (N): HA 4.673 4.673 5.190 -0.517 RESID 24 (N): C 175.246 175.246 173.377 1.869 RESID 24 (N): CA 53.565 53.565 52.504 1.061 RESID 24 (N): CB 38.836 38.836 41.253 -2.417 RESID 24 (N): H 8.351 8.351 8.991 -0.640 RESID 25 (D): N 120.897 120.897 119.404 1.493 RESID 25 (D): HA 4.576 4.576 5.041 -0.465 RESID 25 (D): C 176.732 176.732 174.550 2.182 RESID 25 (D): CA 54.706 54.706 53.740 0.966 RESID 25 (D): CB 41.219 41.219 43.702 -2.483 RESID 25 (D): H 8.234 8.234 8.623 -0.389 RESID 26 (E): N 121.168 121.168 119.435 1.733 RESID 26 (E): HA 4.214 4.214 4.963 -0.749 RESID 26 (E): C 176.857 176.857 174.398 2.459 RESID 26 (E): CA 57.247 57.247 55.778 1.470 RESID 26 (E): CB 29.959 29.959 31.588 -1.629 RESID 26 (E): H 8.368 8.368 8.779 -0.411 RESID 27 (A): N 124.100 124.100 123.814 0.286 RESID 27 (A): HA 4.317 4.317 5.193 -0.876 RESID 27 (A): C 178.520 178.520 176.092 2.428 RESID 27 (A): CA 52.986 52.986 52.124 0.862 RESID 27 (A): CB 18.945 18.945 20.965 -2.019 RESID 27 (A): H 8.289 8.289 8.821 -0.532 RESID 28 (G): N 107.844 107.844 106.902 0.942 RESID 28 (G): C 175.019 175.019 173.769 1.250 RESID 28 (G): CA 45.628 45.628 45.090 0.537 RESID 28 (G): H 8.315 8.315 8.576 -0.261 RESID 29 (G): N 108.754 108.754 106.932 1.822 RESID 29 (G): C 174.659 174.659 173.364 1.295 RESID 29 (G): CA 45.487 45.487 45.670 -0.184 RESID 29 (G): H 8.266 8.266 8.156 0.110 RESID 30 (T): N 114.068 114.068 116.183 -2.115 RESID 30 (T): HA 4.301 4.301 4.045 0.256 RESID 30 (T): C 174.789 174.789 173.847 0.942 RESID 30 (T): CA 62.327 62.327 62.351 -0.024 RESID 30 (T): CB 69.553 69.553 68.594 0.959 RESID 30 (T): H 8.111 8.111 7.949 0.162 RESID 31 (R): N 123.536 123.536 121.071 2.465 RESID 31 (R): HA 4.299 4.299 4.203 0.096 RESID 31 (R): C 176.125 176.125 176.336 -0.211 RESID 31 (R): CA 56.462 56.462 55.639 0.823 RESID 31 (R): CB 30.657 30.657 28.642 2.015 RESID 31 (R): H 8.343 8.343 8.146 0.197 RESID 32 (L): N 122.865 122.865 122.404 0.461 RESID 32 (L): HA 4.319 4.319 4.055 0.264 RESID 32 (L): C 177.036 177.036 177.267 -0.231 RESID 32 (L): CA 55.233 55.233 56.138 -0.905 RESID 32 (L): CB 42.264 42.264 42.365 -0.101 RESID 32 (L): H 8.203 8.203 7.825 0.378 RESID 33 (L): N 123.054 123.054 121.997 1.057 RESID 33 (L): HA 4.336 4.336 4.656 -0.320 RESID 33 (L): C 177.022 177.022 176.392 0.630 RESID 33 (L): CA 55.069 55.069 54.293 0.776 RESID 33 (L): CB 42.288 42.288 43.423 -1.135 RESID 33 (L): H 8.150 8.150 8.035 0.115 RESID 34 (R): N 122.226 122.226 123.974 -1.748 RESID 34 (R): HA 4.337 4.337 4.643 -0.306 RESID 34 (R): C 175.950 175.950 174.832 1.118 RESID 34 (R): CA 55.918 55.918 55.542 0.376 RESID 34 (R): CB 30.781 30.781 31.045 -0.264 RESID 34 (R): H 8.248 8.248 8.290 -0.042 RESID 35 (V): N 121.294 121.294 120.282 1.012 RESID 35 (V): HA 4.041 4.041 3.750 0.291 RESID 35 (V): C 175.709 175.709 175.084 0.625 RESID 35 (V): CA 62.240 62.240 61.761 0.478 RESID 35 (V): CB 32.753 32.753 32.591 0.162 RESID 35 (V): H 8.107 8.107 8.246 -0.139 RESID 36 (H): N 123.522 123.522 116.770 6.752 RESID 36 (H): HA 4.598 4.598 4.410 0.188 RESID 36 (H): C 174.825 174.825 174.284 0.541 RESID 36 (H): CA 56.111 56.111 55.865 0.246 RESID 36 (H): CB 30.944 30.944 27.424 3.521 RESID 36 (H): H 8.410 8.410 7.821 0.589 RESID 37 (H): HA 4.600 4.600 4.504 0.096 RESID 37 (H): C 175.173 175.173 175.448 -0.275 RESID 37 (H): CA 56.217 56.217 57.014 -0.797 RESID 37 (H): CB 31.027 31.027 30.298 0.729 RESID 38 (E): N 122.826 122.826 123.187 -0.361 RESID 38 (E): HA 4.255 4.255 4.561 -0.306 RESID 38 (E): C 176.483 176.483 174.988 1.495 RESID 38 (E): CA 56.919 56.919 56.188 0.731 RESID 38 (E): CB 30.328 30.328 31.426 -1.098 RESID 38 (E): H 8.569 8.569 8.765 -0.196 RESID 39 (S): N 116.398 116.398 116.035 0.363 RESID 39 (S): HA 4.454 4.454 4.582 -0.128 RESID 39 (S): C 174.497 174.497 173.057 1.440 RESID 39 (S): CA 58.552 58.552 57.924 0.628 RESID 39 (S): CB 64.028 64.028 64.596 -0.568 RESID 39 (S): H 8.444 8.444 8.364 0.080 RESID 40 (D): N 122.831 122.831 122.230 0.601 RESID 40 (D): HA 4.672 4.672 4.636 0.036 RESID 40 (D): C 176.783 176.783 175.604 1.179 RESID 40 (D): CA 54.759 54.759 53.705 1.054 RESID 40 (D): CB 41.014 41.014 40.576 0.438 RESID 40 (D): H 8.469 8.469 8.737 -0.268 RESID 41 (T): N 113.679 113.679 121.708 -8.029 RESID 41 (T): HA 4.181 4.181 4.210 -0.029 RESID 41 (T): C 175.314 175.314 174.178 1.136 RESID 41 (T): CA 62.819 62.819 63.282 -0.463 RESID 41 (T): CB 69.576 69.576 68.654 0.922 RESID 41 (T): H 8.066 8.066 8.062 0.004 RESID 42 (E): N 122.776 122.776 128.400 -5.624 RESID 42 (E): HA 4.208 4.208 4.575 -0.367 RESID 42 (E): C 177.129 177.129 175.442 1.687 RESID 42 (E): CA 57.322 57.322 56.058 1.264 RESID 42 (E): CB 30.000 30.000 30.572 -0.572 RESID 42 (E): H 8.343 8.343 8.008 0.335 RESID 43 (E): N 121.898 121.898 121.612 0.286 RESID 43 (E): HA 4.211 4.211 4.627 -0.416 RESID 43 (E): C 177.313 177.313 178.058 -0.745 RESID 43 (E): CA 57.453 57.453 57.948 -0.495 RESID 43 (E): CB 29.959 29.959 30.394 -0.435 RESID 43 (E): H 8.397 8.397 8.759 -0.362 RESID 44 (R): N 121.336 121.336 119.410 1.926 RESID 44 (R): HA 4.226 4.226 4.049 0.177 RESID 44 (R): C 178.048 178.048 177.947 0.101 RESID 44 (R): CA 57.779 57.779 59.042 -1.263 RESID 44 (R): CB 30.366 30.366 29.420 0.946 RESID 44 (R): H 8.401 8.401 8.499 -0.098 RESID 45 (G): N 109.098 109.098 106.554 2.544 RESID 45 (G): C 175.522 175.522 175.325 0.197 RESID 45 (G): CA 46.400 46.400 45.016 1.384 RESID 45 (G): H 8.536 8.536 8.168 0.368 RESID 46 (F): N 121.592 121.592 123.766 -2.174 RESID 46 (F): HA 4.417 4.417 4.063 0.354 RESID 46 (F): C 177.561 177.561 176.815 0.746 RESID 46 (F): CA 60.080 60.080 60.243 -0.163 RESID 46 (F): CB 38.911 38.911 39.054 -0.143 RESID 46 (F): H 8.071 8.071 8.251 -0.180 RESID 47 (L): N 121.344 121.344 118.943 2.401 RESID 47 (L): HA 4.042 4.042 3.134 0.908 RESID 47 (L): C 179.621 179.621 178.395 1.226 RESID 47 (L): CA 57.460 57.460 57.831 -0.371 RESID 47 (L): CB 41.637 41.637 41.368 0.269 RESID 47 (L): H 8.215 8.215 7.746 0.469 RESID 48 (E): N 121.986 121.986 119.264 2.722 RESID 48 (E): HA 3.988 3.988 3.574 0.414 RESID 48 (E): C 177.573 177.573 178.189 -0.616 RESID 48 (E): CA 59.307 59.307 59.461 -0.154 RESID 48 (E): CB 29.648 29.648 29.203 0.445 RESID 48 (E): H 8.225 8.225 7.940 0.285 RESID 49 (K): N 118.759 118.759 118.356 0.403 RESID 49 (K): HA 3.243 3.243 3.255 -0.012 RESID 49 (K): C 177.659 177.659 178.488 -0.829 RESID 49 (K): CA 59.886 59.886 59.225 0.661 RESID 49 (K): CB 32.302 32.302 32.284 0.018 RESID 49 (K): H 7.790 7.790 7.968 -0.178 RESID 50 (A): N 120.023 120.023 121.136 -1.113 RESID 50 (A): HA 3.959 3.959 3.818 0.141 RESID 50 (A): C 180.486 180.486 179.217 1.269 RESID 50 (A): CA 54.882 54.882 54.844 0.038 RESID 50 (A): CB 17.877 17.877 17.636 0.241 RESID 50 (A): H 7.798 7.798 7.751 0.047 RESID 51 (A): N 121.955 121.955 121.313 0.642 RESID 51 (A): HA 4.113 4.113 3.847 0.266 RESID 51 (A): C 180.762 180.762 179.469 1.293 RESID 51 (A): CA 55.111 55.111 55.078 0.033 RESID 51 (A): CB 18.041 18.041 18.036 0.005 RESID 51 (A): H 7.809 7.809 8.072 -0.263 RESID 52 (V): N 120.415 120.415 118.679 1.736 RESID 52 (V): HA 3.650 3.650 3.466 0.184 RESID 52 (V): C 178.567 178.567 178.358 0.209 RESID 52 (V): CA 67.227 67.227 67.397 -0.170 RESID 52 (V): CB 31.110 31.110 30.920 0.190 RESID 52 (V): H 7.944 7.944 7.702 0.242 RESID 53 (K): N 119.231 119.231 118.716 0.515 RESID 53 (K): HA 3.564 3.564 3.714 -0.150 RESID 53 (K): C 178.546 178.546 178.880 -0.334 RESID 53 (K): CA 60.720 60.720 59.036 1.683 RESID 53 (K): CB 32.251 32.251 31.839 0.412 RESID 53 (K): H 8.132 8.132 7.649 0.483 RESID 54 (K): N 119.514 119.514 119.885 -0.371 RESID 54 (K): HA 3.993 3.993 3.872 0.121 RESID 54 (K): C 179.987 179.987 179.110 0.877 RESID 54 (K): CA 60.237 60.237 60.068 0.169 RESID 54 (K): CB 32.483 32.483 32.277 0.206 RESID 54 (K): H 7.956 7.956 8.348 -0.392 RESID 55 (M): N 119.732 119.732 117.194 2.538 RESID 55 (M): HA 4.251 4.251 4.054 0.197 RESID 55 (M): C 177.536 177.536 178.569 -1.033 RESID 55 (M): CA 58.396 58.396 58.307 0.089 RESID 55 (M): CB 34.228 34.228 31.707 2.521 RESID 55 (M): H 7.816 7.816 8.258 -0.442 RESID 56 (A): N 122.295 122.295 122.396 -0.101 RESID 56 (A): HA 4.152 4.152 4.094 0.058 RESID 56 (A): C 179.615 179.615 179.730 -0.115 RESID 56 (A): CA 55.338 55.338 55.522 -0.184 RESID 56 (A): CB 19.106 19.106 18.082 1.024 RESID 56 (A): H 8.724 8.724 7.977 0.747 RESID 57 (K): N 117.704 117.704 119.044 -1.340 RESID 57 (K): HA 4.084 4.084 4.114 -0.030 RESID 57 (K): C 179.358 179.358 178.977 0.381 RESID 57 (K): CA 59.974 59.974 59.617 0.357 RESID 57 (K): CB 32.501 32.501 32.520 -0.019 RESID 57 (K): H 8.444 8.444 8.277 0.167 RESID 58 (A): N 122.736 122.736 121.298 1.438 RESID 58 (A): HA 4.171 4.171 4.012 0.159 RESID 58 (A): C 180.708 180.708 179.798 0.910 RESID 58 (A): CA 55.111 55.111 55.023 0.088 RESID 58 (A): CB 17.548 17.548 18.367 -0.819 RESID 58 (A): H 7.701 7.701 7.676 0.025 RESID 59 (I): N 117.672 117.672 118.679 -1.007 RESID 59 (I): HA 3.673 3.673 3.879 -0.206 RESID 59 (I): C 177.728 177.728 178.138 -0.410 RESID 59 (I): CA 63.978 63.978 64.738 -0.760 RESID 59 (I): CB 37.813 37.813 37.882 -0.069 RESID 59 (I): H 7.547 7.547 7.642 -0.095 RESID 60 (M): N 117.653 117.653 117.732 -0.079 RESID 60 (M): HA 4.098 4.098 4.035 0.063 RESID 60 (M): C 178.085 178.085 177.981 0.104 RESID 60 (M): CA 58.060 58.060 58.363 -0.303 RESID 60 (M): CB 32.178 32.178 32.240 -0.062 RESID 60 (M): H 7.718 7.718 7.967 -0.249 RESID 61 (A): N 118.874 118.874 120.106 -1.232 RESID 61 (A): HA 4.274 4.274 4.293 -0.019 RESID 61 (A): C 177.758 177.758 178.215 -0.457 RESID 61 (A): CA 53.442 53.442 53.043 0.399 RESID 61 (A): CB 19.068 19.068 19.509 -0.442 RESID 61 (A): H 7.513 7.513 8.052 -0.539 RESID 62 (D): N 115.735 115.735 119.434 -3.699 RESID 62 (D): HA 4.933 4.933 5.146 -0.213 RESID 62 (D): C 172.960 172.960 174.815 -1.855 RESID 62 (D): CA 51.124 51.124 51.314 -0.190 RESID 62 (D): CB 41.384 41.384 40.871 0.513 RESID 62 (D): H 7.615 7.615 7.745 -0.130 RESID 63 (P): HA 4.446 4.446 4.387 0.059 RESID 63 (P): C 179.157 179.157 177.449 1.708 RESID 63 (P): CA 64.399 64.399 64.590 -0.191 RESID 63 (P): CB 32.260 32.260 32.231 0.029 RESID 64 (N): N 115.566 115.566 115.438 0.128 RESID 64 (N): HA 4.552 4.552 4.493 0.059 RESID 64 (N): C 176.867 176.867 177.224 -0.357 RESID 64 (N): CA 55.321 55.321 55.538 -0.217 RESID 64 (N): CB 37.901 37.901 37.667 0.234 RESID 64 (N): H 8.094 8.094 8.630 -0.536 RESID 65 (K): N 118.691 118.691 120.463 -1.772 RESID 65 (K): HA 4.178 4.178 4.026 0.152 RESID 65 (K): C 175.844 175.844 178.017 -2.173 RESID 65 (K): CA 56.234 56.234 58.366 -2.132 RESID 65 (K): CB 32.877 32.877 31.885 0.992 RESID 65 (K): H 8.185 8.185 7.502 0.683 RESID 66 (A): N 120.147 120.147 122.006 -1.859 RESID 66 (A): HA 3.042 3.042 3.402 -0.360 RESID 66 (A): C 176.697 176.697 178.933 -2.236 RESID 66 (A): CA 55.812 55.812 55.178 0.634 RESID 66 (A): CB 18.234 18.234 17.638 0.596 RESID 66 (A): H 7.233 7.233 7.755 -0.522 RESID 67 (D): N 114.524 114.524 118.554 -4.030 RESID 67 (D): HA 4.173 4.173 4.476 -0.303 RESID 67 (D): C 178.071 178.071 179.138 -1.067 RESID 67 (D): CA 58.368 58.368 57.426 0.942 RESID 67 (D): CB 40.644 40.644 40.198 0.446 RESID 67 (D): H 8.114 8.114 8.005 0.109 RESID 68 (E): N 117.486 117.486 120.748 -3.262 RESID 68 (E): HA 3.893 3.893 4.014 -0.121 RESID 68 (E): C 178.885 178.885 178.703 0.182 RESID 68 (E): CA 58.745 58.745 59.110 -0.365 RESID 68 (E): CB 29.661 29.661 29.479 0.182 RESID 68 (E): H 7.846 7.846 7.801 0.045 RESID 69 (V): N 120.957 120.957 120.418 0.539 RESID 69 (V): HA 3.046 3.046 3.128 -0.082 RESID 69 (V): C 176.618 176.618 177.948 -1.330 RESID 69 (V): CA 66.453 66.453 66.910 -0.457 RESID 69 (V): CB 31.039 31.039 31.172 -0.133 RESID 69 (V): H 7.325 7.325 7.765 -0.440 RESID 70 (Y): N 117.638 117.638 116.789 0.849 RESID 70 (Y): HA 4.175 4.175 3.980 0.195 RESID 70 (Y): C 178.493 178.493 177.999 0.494 RESID 70 (Y): CA 57.481 57.481 61.011 -3.530 RESID 70 (Y): CB 33.863 33.863 36.827 -2.964 RESID 70 (Y): H 8.483 8.483 8.103 0.380 RESID 71 (K): N 117.283 117.283 118.182 -0.899 RESID 71 (K): HA 4.214 4.214 3.991 0.223 RESID 71 (K): C 178.790 178.790 178.910 -0.120 RESID 71 (K): CA 59.793 59.793 59.472 0.321 RESID 71 (K): CB 32.507 32.507 31.823 0.684 RESID 71 (K): H 7.754 7.754 7.731 0.023 RESID 72 (K): N 120.053 120.053 121.178 -1.125 RESID 72 (K): HA 4.141 4.141 4.028 0.113 RESID 72 (K): C 180.399 180.399 178.977 1.422 RESID 72 (K): CA 59.728 59.728 59.644 0.084 RESID 72 (K): CB 32.014 32.014 31.858 0.156 RESID 72 (K): H 7.386 7.386 7.874 -0.488 RESID 73 (W): N 121.910 121.910 119.672 2.238 RESID 73 (W): HA 4.513 4.513 4.465 0.048 RESID 73 (W): C 177.981 177.981 178.676 -0.695 RESID 73 (W): CA 57.915 57.915 59.437 -1.522 RESID 73 (W): CB 29.562 29.562 28.291 1.271 RESID 73 (W): H 8.659 8.659 7.741 0.918 RESID 74 (A): N 123.471 123.471 120.781 2.690 RESID 74 (A): HA 4.492 4.492 4.195 0.297 RESID 74 (A): C 182.881 182.881 179.903 2.978 RESID 74 (A): CA 55.349 55.349 55.000 0.349 RESID 74 (A): CB 18.392 18.392 18.434 -0.042 RESID 74 (A): H 9.137 9.137 7.885 1.252 RESID 75 (D): N 121.896 121.896 117.843 4.053 RESID 75 (D): HA 4.464 4.464 4.446 0.018 RESID 75 (D): C 178.714 178.714 178.613 0.101 RESID 75 (D): CA 57.094 57.094 56.401 0.693 RESID 75 (D): CB 40.585 40.585 40.696 -0.111 RESID 75 (D): H 8.804 8.804 7.932 0.872 RESID 76 (K): N 118.966 118.966 117.693 1.273 RESID 76 (K): HA 4.029 4.029 4.052 -0.023 RESID 76 (K): C 176.868 176.868 177.664 -0.796 RESID 76 (K): CA 56.497 56.497 56.898 -0.401 RESID 76 (K): CB 31.685 31.685 32.866 -1.181 RESID 76 (K): H 7.630 7.630 7.964 -0.334 RESID 77 (G): N 107.310 107.310 105.401 1.909 RESID 77 (G): C 175.407 175.407 173.877 1.530 RESID 77 (G): CA 45.189 45.189 44.690 0.499 RESID 77 (G): H 7.901 7.901 7.629 0.272 RESID 78 (Y): N 117.917 117.917 120.214 -2.297 RESID 78 (Y): HA 5.292 5.292 4.795 0.497 RESID 78 (Y): C 178.422 178.422 175.348 3.074 RESID 78 (Y): CA 55.545 55.545 55.751 -0.206 RESID 78 (Y): CB 36.781 36.781 40.285 -3.504 RESID 78 (Y): H 7.506 7.506 7.439 0.067 RESID 79 (T): N 119.420 119.420 111.943 7.477 RESID 79 (T): HA 4.518 4.518 4.835 -0.317 RESID 79 (T): C 175.648 175.648 174.992 0.656 RESID 79 (T): CA 60.027 60.027 60.662 -0.635 RESID 79 (T): CB 71.622 71.622 70.354 1.268 RESID 79 (T): H 8.957 8.957 8.321 0.636 RESID 80 (L): N 119.655 119.655 124.601 -4.946 RESID 80 (L): HA 4.180 4.180 4.056 0.124 RESID 80 (L): C 180.085 180.085 178.495 1.590 RESID 80 (L): CA 58.913 58.913 58.803 0.110 RESID 80 (L): CB 39.653 39.653 41.806 -2.153 RESID 80 (L): H 9.005 9.005 8.872 0.133 RESID 81 (T): N 115.259 115.259 112.759 2.500 RESID 81 (T): HA 3.939 3.939 3.902 0.037 RESID 81 (T): C 177.000 177.000 176.762 0.238 RESID 81 (T): CA 66.349 66.349 65.921 0.428 RESID 81 (T): CB 68.591 68.591 67.966 0.625 RESID 81 (T): H 8.135 8.135 8.171 -0.036 RESID 82 (Q): N 121.304 121.304 119.832 1.472 RESID 82 (Q): HA 3.653 3.653 3.792 -0.139 RESID 82 (Q): C 178.354 178.354 177.800 0.554 RESID 82 (Q): CA 58.640 58.640 57.461 1.179 RESID 82 (Q): CB 28.914 28.914 27.978 0.936 RESID 82 (Q): H 7.641 7.641 7.803 -0.162 RESID 83 (M): N 117.464 117.464 119.921 -2.457 RESID 83 (M): HA 4.425 4.425 3.904 0.521 RESID 83 (M): C 177.906 177.906 178.228 -0.322 RESID 83 (M): CA 55.462 55.462 57.996 -2.534 RESID 83 (M): CB 29.014 29.014 32.045 -3.031 RESID 83 (M): H 8.665 8.665 8.403 0.262 RESID 84 (S): N 114.879 114.879 114.224 0.655 RESID 84 (S): HA 3.689 3.689 3.850 -0.161 RESID 84 (S): C 176.666 176.666 175.747 0.919 RESID 84 (S): CA 61.347 61.347 61.544 -0.197 RESID 84 (S): CB 62.356 62.356 62.879 -0.523 RESID 84 (S): H 8.607 8.607 8.183 0.424 RESID 85 (N): N 117.904 117.904 117.020 0.884 RESID 85 (N): HA 4.415 4.415 4.304 0.111 RESID 85 (N): C 177.997 177.997 177.178 0.819 RESID 85 (N): CA 55.953 55.953 55.669 0.284 RESID 85 (N): CB 38.260 38.260 38.046 0.214 RESID 85 (N): H 7.204 7.204 7.515 -0.311 RESID 86 (F): N 118.316 118.316 116.982 1.334 RESID 86 (F): HA 4.428 4.428 4.339 0.089 RESID 86 (F): C 177.478 177.478 177.129 0.349 RESID 86 (F): CA 58.394 58.394 59.260 -0.866 RESID 86 (F): CB 38.835 38.835 38.975 -0.140 RESID 86 (F): H 8.367 8.367 7.365 1.002 RESID 87 (L): N 112.533 112.533 116.587 -4.054 RESID 87 (L): HA 4.100 4.100 4.095 0.005 RESID 87 (L): C 176.474 176.474 175.265 1.209 RESID 87 (L): CA 54.549 54.549 54.182 0.367 RESID 87 (L): CB 41.371 41.371 40.465 0.906 RESID 87 (L): H 7.778 7.778 7.839 -0.061 RESID 88 (K): N 119.798 119.798 119.745 0.053 RESID 88 (K): HA 4.248 4.248 4.438 -0.190 RESID 88 (K): C 176.594 176.594 176.065 0.529 RESID 88 (K): CA 57.674 57.674 55.054 2.619 RESID 88 (K): CB 32.671 32.671 31.892 0.779 RESID 88 (K): H 7.328 7.328 7.461 -0.133 RESID 89 (S): N 117.937 117.937 118.845 -0.908 RESID 89 (S): HA 4.785 4.785 4.460 0.325 RESID 89 (S): CA 57.375 57.375 58.328 -0.953 RESID 89 (S): CB 64.838 64.838 62.499 2.339 RESID 89 (S): H 8.197 8.197 8.767 -0.570 RESID 90 (K): HA 4.154 4.154 3.968 0.186 RESID 90 (K): C 177.472 177.472 174.703 2.769 RESID 90 (K): CA 58.394 58.394 57.501 0.893 RESID 90 (K): CB 31.767 31.767 30.116 1.651 RESID 90 (K): H 7.981 7.981 8.258 -0.277 RESID 91 (T): N 113.435 113.435 112.842 0.593 RESID 91 (T): HA 4.342 4.342 4.426 -0.084 RESID 91 (T): C 174.236 174.236 173.764 0.472 RESID 91 (T): CA 61.203 61.203 61.561 -0.358 RESID 91 (T): CB 69.254 69.254 70.959 -1.705 RESID 91 (T): H 7.942 7.942 7.560 0.382 RESID 92 (A): N 129.685 129.685 126.983 2.702 RESID 92 (A): HA 4.178 4.178 4.372 -0.194 RESID 92 (A): C 178.710 178.710 177.177 1.533 RESID 92 (A): CA 53.583 53.583 52.405 1.178 RESID 92 (A): CB 18.081 18.081 18.119 -0.038 RESID 92 (A): H 8.603 8.603 8.590 0.013 RESID 93 (G): N 109.919 109.919 107.572 2.347 RESID 93 (G): C 176.310 176.310 173.861 2.449 RESID 93 (G): CA 45.505 45.505 45.007 0.498 RESID 93 (G): H 8.823 8.823 7.982 0.841 RESID 94 (K): N 120.949 120.949 122.744 -1.795 RESID 94 (K): HA 3.792 3.792 4.309 -0.517 RESID 94 (K): C 177.630 177.630 176.877 0.753 RESID 94 (K): CA 59.606 59.606 56.482 3.124 RESID 94 (K): CB 33.246 33.246 33.568 -0.322 RESID 94 (K): H 7.501 7.501 8.372 -0.871 RESID 95 (Y): N 113.034 113.034 118.826 -5.792 RESID 95 (Y): HA 5.047 5.047 4.845 0.202 RESID 95 (Y): C 176.649 176.649 175.179 1.470 RESID 95 (Y): CA 56.936 56.936 56.888 0.048 RESID 95 (Y): CB 39.000 39.000 38.818 0.182 RESID 95 (Y): H 8.670 8.670 8.560 0.110 RESID 96 (D): N 123.097 123.097 122.718 0.379 RESID 96 (D): HA 4.329 4.329 4.529 -0.200 RESID 96 (D): C 178.087 178.087 178.244 -0.157 RESID 96 (D): CA 58.619 58.619 57.973 0.646 RESID 96 (D): CB 39.570 39.570 40.928 -1.359 RESID 96 (D): H 7.756 7.756 8.491 -0.735 RESID 97 (R): N 118.384 118.384 119.672 -1.288 RESID 97 (R): HA 4.262 4.262 4.153 0.109 RESID 97 (R): C 179.927 179.927 178.635 1.292 RESID 97 (R): CA 59.746 59.746 59.469 0.277 RESID 97 (R): CB 29.794 29.794 29.678 0.116 RESID 97 (R): H 8.897 8.897 8.733 0.164 RESID 98 (V): N 119.642 119.642 117.868 1.774 RESID 98 (V): HA 3.938 3.938 4.162 -0.224 RESID 98 (V): C 179.630 179.630 178.505 1.125 RESID 98 (V): CA 65.804 65.804 65.935 -0.131 RESID 98 (V): CB 32.054 32.054 31.660 0.394 RESID 98 (V): H 7.578 7.578 8.044 -0.466 RESID 99 (Y): N 122.432 122.432 121.254 1.178 RESID 99 (Y): HA 3.934 3.934 4.077 -0.143 RESID 99 (Y): C 176.400 176.400 177.932 -1.532 RESID 99 (Y): CA 62.906 62.906 62.090 0.816 RESID 99 (Y): CB 38.322 38.322 38.403 -0.081 RESID 99 (Y): H 8.635 8.635 8.932 -0.297 RESID 100 (N): N 117.211 117.211 117.171 0.040 RESID 100 (N): HA 4.286 4.286 4.178 0.108 RESID 100 (N): C 178.488 178.488 177.632 0.856 RESID 100 (N): CA 55.856 55.856 57.325 -1.469 RESID 100 (N): CB 37.849 37.849 38.160 -0.311 RESID 100 (N): H 9.024 9.024 8.832 0.192 RESID 101 (G): N 105.413 105.413 108.206 -2.793 RESID 101 (G): C 175.833 175.833 175.831 0.002 RESID 101 (G): CA 47.032 47.032 46.857 0.175 RESID 101 (G): H 7.908 7.908 7.735 0.173 RESID 102 (Y): N 126.373 126.373 123.609 2.764 RESID 102 (Y): HA 3.467 3.467 3.928 -0.461 RESID 102 (Y): C 176.016 176.016 177.889 -1.873 RESID 102 (Y): CA 59.553 59.553 60.259 -0.706 RESID 102 (Y): CB 37.890 37.890 38.296 -0.406 RESID 102 (Y): H 7.581 7.581 7.555 0.026 RESID 103 (V): N 117.870 117.870 117.097 0.773 RESID 103 (V): HA 3.142 3.142 3.340 -0.198 RESID 103 (V): C 178.786 178.786 178.149 0.637 RESID 103 (V): CA 66.577 66.577 66.786 -0.209 RESID 103 (V): CB 31.747 31.747 30.807 0.940 RESID 103 (V): H 7.510 7.510 7.671 -0.161 RESID 104 (I): N 116.770 116.770 118.940 -2.170 RESID 104 (I): HA 3.692 3.692 3.535 0.157 RESID 104 (I): C 178.703 178.703 177.631 1.072 RESID 104 (I): CA 63.837 63.837 64.656 -0.819 RESID 104 (I): CB 37.932 37.932 37.555 0.377 RESID 104 (I): H 7.056 7.056 7.516 -0.460 RESID 105 (H): N 121.324 121.324 119.250 2.074 RESID 105 (H): HA 3.952 3.952 4.109 -0.157 RESID 105 (H): C 176.974 176.974 178.004 -1.030 RESID 105 (H): CA 60.150 60.150 59.958 0.192 RESID 105 (H): CB 30.524 30.524 29.829 0.695 RESID 105 (H): H 7.864 7.864 7.866 -0.002 RESID 106 (L): N 115.126 115.126 119.432 -4.306 RESID 106 (L): HA 3.835 3.835 4.224 -0.389 RESID 106 (L): C 177.315 177.315 178.494 -1.179 RESID 106 (L): CA 55.707 55.707 57.584 -1.877 RESID 106 (L): CB 42.041 42.041 41.747 0.294 RESID 106 (L): H 7.517 7.517 7.884 -0.367 RESID 107 (D): N 119.221 119.221 119.071 0.150 RESID 107 (D): HA 4.501 4.501 4.297 0.204 RESID 107 (D): C 175.224 175.224 176.977 -1.753 RESID 107 (D): CA 54.618 54.618 55.994 -1.376 RESID 107 (D): CB 40.765 40.765 41.027 -0.262 RESID 107 (D): H 7.512 7.512 7.614 -0.102 N HA C CA CB H RESID 7 (G): 1.154 ----- -0.508 0.122 ----- 0.058 RESID 8 (N): 0.997 0.214 0.522 0.187 1.025 0.020 RESID 9 (V): 4.723 -0.018 0.518 -0.609 -0.342 0.529 RESID 10 (D): 0.886 -0.584 1.962 0.843 -1.079 -0.533 RESID 11 (S): 2.391 -0.722 2.278 1.145 -0.844 -0.463 RESID 12 (N): 1.429 -0.586 2.455 1.209 -1.246 -0.198 RESID 13 (Q): 0.854 -0.401 2.197 -0.022 -1.028 -0.619 RESID 14 (N): 0.650 -0.381 1.881 0.587 -1.255 0.014 RESID 15 (K): 1.592 -1.017 2.257 1.788 -2.518 -0.492 RESID 16 (A): 0.738 -0.222 2.698 1.961 -1.396 -0.041 RESID 17 (S): -4.920 -0.092 0.109 0.705 0.046 -0.302 RESID 18 (M): -3.510 0.206 0.344 -0.969 -0.616 -0.410 RESID 19 (L): 4.573 -0.317 1.896 1.790 -1.494 0.558 RESID 20 (Q): -3.367 -0.270 1.369 0.730 -0.134 -0.116 RESID 21 (A): 2.333 -0.564 2.054 1.866 -1.461 -0.243 RESID 22 (R): 1.137 -0.136 2.787 0.736 0.068 -0.209 RESID 23 (L): 3.528 -0.805 2.328 1.899 -3.169 -0.606 RESID 24 (N): 1.683 -0.517 1.869 1.061 -2.417 -0.640 RESID 25 (D): 1.493 -0.465 2.182 0.966 -2.483 -0.389 RESID 26 (E): 1.733 -0.749 2.459 1.470 -1.629 -0.411 RESID 27 (A): 0.286 -0.876 2.428 0.862 -2.019 -0.532 RESID 28 (G): 0.942 ----- 1.250 0.537 ----- -0.261 RESID 29 (G): 1.822 ----- 1.295 -0.184 ----- 0.110 RESID 30 (T): -2.115 0.256 0.942 -0.024 0.959 0.162 RESID 31 (R): 2.465 0.096 -0.211 0.823 2.015 0.197 RESID 32 (L): 0.461 0.264 -0.231 -0.905 -0.101 0.378 RESID 33 (L): 1.057 -0.320 0.630 0.776 -1.135 0.115 RESID 34 (R): -1.748 -0.306 1.118 0.376 -0.264 -0.042 RESID 35 (V): 1.012 0.291 0.625 0.478 0.162 -0.139 RESID 36 (H): 6.752 0.188 0.541 0.246 3.521 0.589 RESID 37 (H): ----- 0.096 -0.275 -0.797 0.729 ----- RESID 38 (E): -0.361 -0.306 1.495 0.731 -1.098 -0.196 RESID 39 (S): 0.363 -0.128 1.440 0.628 -0.568 0.080 RESID 40 (D): 0.601 0.036 1.179 1.054 0.438 -0.268 RESID 41 (T): -8.029 -0.029 1.136 -0.463 0.922 0.004 RESID 42 (E): -5.624 -0.367 1.687 1.264 -0.572 0.335 RESID 43 (E): 0.286 -0.416 -0.745 -0.495 -0.435 -0.362 RESID 44 (R): 1.926 0.177 0.101 -1.263 0.946 -0.098 RESID 45 (G): 2.544 ----- 0.197 1.384 ----- 0.368 RESID 46 (F): -2.174 0.354 0.746 -0.163 -0.143 -0.180 RESID 47 (L): 2.401 0.908 1.226 -0.371 0.269 0.469 RESID 48 (E): 2.722 0.414 -0.616 -0.154 0.445 0.285 RESID 49 (K): 0.403 -0.012 -0.829 0.661 0.018 -0.178 RESID 50 (A): -1.113 0.141 1.269 0.038 0.241 0.047 RESID 51 (A): 0.642 0.266 1.293 0.033 0.005 -0.263 RESID 52 (V): 1.736 0.184 0.209 -0.170 0.190 0.242 RESID 53 (K): 0.515 -0.150 -0.334 1.683 0.412 0.483 RESID 54 (K): -0.371 0.121 0.877 0.169 0.206 -0.392 RESID 55 (M): 2.538 0.197 -1.033 0.089 2.521 -0.442 RESID 56 (A): -0.101 0.058 -0.115 -0.184 1.024 0.747 RESID 57 (K): -1.340 -0.030 0.381 0.357 -0.019 0.167 RESID 58 (A): 1.438 0.159 0.910 0.088 -0.819 0.025 RESID 59 (I): -1.007 -0.206 -0.410 -0.760 -0.069 -0.095 RESID 60 (M): -0.079 0.063 0.104 -0.303 -0.062 -0.249 RESID 61 (A): -1.232 -0.019 -0.457 0.399 -0.442 -0.539 RESID 62 (D): -3.699 -0.213 -1.855 -0.190 0.513 -0.130 RESID 63 (P): ----- 0.059 1.708 -0.191 0.029 ----- RESID 64 (N): 0.128 0.059 -0.357 -0.217 0.234 -0.536 RESID 65 (K): -1.772 0.152 -2.173 -2.132 0.992 0.683 RESID 66 (A): -1.859 -0.360 -2.236 0.634 0.596 -0.522 RESID 67 (D): -4.030 -0.303 -1.067 0.942 0.446 0.109 RESID 68 (E): -3.262 -0.121 0.182 -0.365 0.182 0.045 RESID 69 (V): 0.539 -0.082 -1.330 -0.457 -0.133 -0.440 RESID 70 (Y): 0.849 0.195 0.494 -3.530 -2.964 0.380 RESID 71 (K): -0.899 0.223 -0.120 0.321 0.684 0.023 RESID 72 (K): -1.125 0.113 1.422 0.084 0.156 -0.488 RESID 73 (W): 2.238 0.048 -0.695 -1.522 1.271 0.918 RESID 74 (A): 2.690 0.297 2.978 0.349 -0.042 1.252 RESID 75 (D): 4.053 0.018 0.101 0.693 -0.111 0.872 RESID 76 (K): 1.273 -0.023 -0.796 -0.401 -1.181 -0.334 RESID 77 (G): 1.909 ----- 1.530 0.499 ----- 0.272 RESID 78 (Y): -2.297 0.497 3.074 -0.206 -3.504 0.067 RESID 79 (T): 7.477 -0.317 0.656 -0.635 1.268 0.636 RESID 80 (L): -4.946 0.124 1.590 0.110 -2.153 0.133 RESID 81 (T): 2.500 0.037 0.238 0.428 0.625 -0.036 RESID 82 (Q): 1.472 -0.139 0.554 1.179 0.936 -0.162 RESID 83 (M): -2.457 0.521 -0.322 -2.534 -3.031 0.262 RESID 84 (S): 0.655 -0.161 0.919 -0.197 -0.523 0.424 RESID 85 (N): 0.884 0.111 0.819 0.284 0.214 -0.311 RESID 86 (F): 1.334 0.089 0.349 -0.866 -0.140 1.002 RESID 87 (L): -4.054 0.005 1.209 0.367 0.906 -0.061 RESID 88 (K): 0.053 -0.190 0.529 2.619 0.779 -0.133 RESID 89 (S): -0.908 0.325 ----- -0.953 2.339 -0.570 RESID 90 (K): ----- 0.186 2.769 0.893 1.651 -0.277 RESID 91 (T): 0.593 -0.084 0.472 -0.358 -1.705 0.382 RESID 92 (A): 2.702 -0.194 1.533 1.178 -0.038 0.013 RESID 93 (G): 2.347 ----- 2.449 0.498 ----- 0.841 RESID 94 (K): -1.795 -0.517 0.753 3.124 -0.322 -0.871 RESID 95 (Y): -5.792 0.202 1.470 0.048 0.182 0.110 RESID 96 (D): 0.379 -0.200 -0.157 0.646 -1.359 -0.735 RESID 97 (R): -1.288 0.109 1.292 0.277 0.116 0.164 RESID 98 (V): 1.774 -0.224 1.125 -0.131 0.394 -0.466 RESID 99 (Y): 1.178 -0.143 -1.532 0.816 -0.081 -0.297 RESID 100 (N): 0.040 0.108 0.856 -1.469 -0.311 0.192 RESID 101 (G): -2.793 ----- 0.002 0.175 ----- 0.173 RESID 102 (Y): 2.764 -0.461 -1.873 -0.706 -0.406 0.026 RESID 103 (V): 0.773 -0.198 0.637 -0.209 0.940 -0.161 RESID 104 (I): -2.170 0.157 1.072 -0.819 0.377 -0.460 RESID 105 (H): 2.074 -0.157 -1.030 0.192 0.695 -0.002 RESID 106 (L): -4.306 -0.389 -1.179 -1.877 0.294 -0.367 RESID 107 (D): 0.150 0.204 -1.753 -1.376 -0.262 -0.102 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 98 Average Difference: -0.215 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 109 Average Difference: 0.046 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.388 ppm Count: 101 Average Difference: -0.666 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 102 Average Difference: -0.197 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 95 Average Difference: 0.186 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 99 Average Difference: 0.024 +/- 0.414 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.788 -0.308 RESID 6 (S): C 174.995 174.995 173.783 1.212 RESID 6 (S): CA 58.675 58.675 58.144 0.531 RESID 6 (S): CB 63.822 63.822 64.854 -1.032 RESID 7 (G): N 110.458 110.458 111.015 -0.557 RESID 7 (G): C 173.853 173.853 173.017 0.836 RESID 7 (G): CA 45.347 45.347 45.916 -0.569 RESID 7 (G): H 8.394 8.394 8.439 -0.045 RESID 8 (N): N 119.020 119.020 120.111 -1.091 RESID 8 (N): HA 4.757 4.757 4.977 -0.220 RESID 8 (N): C 175.389 175.389 174.212 1.177 RESID 8 (N): CA 53.231 53.231 52.623 0.608 RESID 8 (N): CB 38.959 38.959 40.593 -1.634 RESID 8 (N): H 8.308 8.308 8.348 -0.040 RESID 9 (V): N 120.281 120.281 121.409 -1.128 RESID 9 (V): HA 4.115 4.115 4.249 -0.134 RESID 9 (V): C 175.980 175.980 174.893 1.087 RESID 9 (V): CA 62.468 62.468 62.358 0.110 RESID 9 (V): CB 32.712 32.712 32.868 -0.156 RESID 9 (V): H 8.173 8.173 8.360 -0.187 RESID 10 (D): N 123.840 123.840 125.852 -2.012 RESID 10 (D): HA 4.624 4.624 4.772 -0.148 RESID 10 (D): C 176.599 176.599 175.484 1.115 RESID 10 (D): CA 54.390 54.390 54.171 0.219 RESID 10 (D): CB 41.343 41.343 41.928 -0.586 RESID 10 (D): H 8.418 8.418 8.444 -0.026 RESID 11 (S): N 117.003 117.003 118.329 -1.326 RESID 11 (S): HA 4.395 4.395 4.670 -0.275 RESID 11 (S): C 174.834 174.834 173.996 0.838 RESID 11 (S): CA 58.886 58.886 57.965 0.921 RESID 11 (S): CB 63.740 63.740 64.197 -0.457 RESID 11 (S): H 8.312 8.312 8.553 -0.241 RESID 12 (N): N 120.512 120.512 122.990 -2.478 RESID 12 (N): HA 4.685 4.685 4.921 -0.236 RESID 12 (N): C 175.646 175.646 174.551 1.095 RESID 12 (N): CA 53.793 53.793 52.814 0.979 RESID 12 (N): CB 38.630 38.630 39.749 -1.119 RESID 12 (N): H 8.511 8.511 8.496 0.015 RESID 13 (Q): N 120.057 120.057 120.237 -0.180 RESID 13 (Q): HA 4.238 4.238 4.522 -0.284 RESID 13 (Q): C 175.988 175.988 174.608 1.380 RESID 13 (Q): CA 56.447 56.447 55.598 0.849 RESID 13 (Q): CB 29.137 29.137 29.809 -0.672 RESID 13 (Q): H 8.258 8.258 8.329 -0.071 RESID 14 (N): N 119.323 119.323 119.428 -0.105 RESID 14 (N): HA 4.685 4.685 4.804 -0.119 RESID 14 (N): C 175.552 175.552 173.994 1.558 RESID 14 (N): CA 53.565 53.565 53.531 0.034 RESID 14 (N): CB 38.763 38.763 39.438 -0.675 RESID 14 (N): H 8.377 8.377 8.753 -0.376 RESID 15 (K): N 121.938 121.938 120.929 1.009 RESID 15 (K): HA 4.214 4.214 4.535 -0.321 RESID 15 (K): C 176.933 176.933 174.801 2.132 RESID 15 (K): CA 57.235 57.235 56.367 0.868 RESID 15 (K): CB 32.753 32.753 33.826 -1.073 RESID 15 (K): H 8.224 8.224 8.315 -0.091 RESID 16 (A): N 123.956 123.956 123.537 0.419 RESID 16 (A): HA 4.274 4.274 4.744 -0.470 RESID 16 (A): C 178.593 178.593 175.829 2.764 RESID 16 (A): CA 53.442 53.442 51.184 2.259 RESID 16 (A): CB 18.863 18.863 20.517 -1.654 RESID 16 (A): H 8.292 8.292 8.480 -0.188 RESID 17 (S): N 114.462 114.462 116.915 -2.453 RESID 17 (S): HA 4.365 4.365 4.489 -0.124 RESID 17 (S): C 175.370 175.370 174.983 0.387 RESID 17 (S): CA 59.077 59.077 58.376 0.702 RESID 17 (S): CB 63.383 63.383 62.922 0.461 RESID 17 (S): H 8.200 8.200 8.353 -0.153 RESID 18 (M): N 121.999 121.999 124.317 -2.318 RESID 18 (M): HA 4.429 4.429 4.323 0.106 RESID 18 (M): C 176.829 176.829 177.026 -0.197 RESID 18 (M): CA 56.357 56.357 56.290 0.067 RESID 18 (M): CB 32.630 32.630 33.160 -0.529 RESID 18 (M): H 8.214 8.214 8.672 -0.458 RESID 19 (L): N 122.083 122.083 121.707 0.376 RESID 19 (L): HA 4.256 4.256 4.504 -0.248 RESID 19 (L): C 177.774 177.774 177.107 0.667 RESID 19 (L): CA 56.111 56.111 56.067 0.044 RESID 19 (L): CB 42.041 42.041 42.181 -0.140 RESID 19 (L): H 8.076 8.076 8.142 -0.066 RESID 20 (Q): N 120.123 120.123 120.777 -0.654 RESID 20 (Q): HA 4.207 4.207 4.163 0.044 RESID 20 (Q): C 176.166 176.166 174.430 1.736 RESID 20 (Q): CA 56.409 56.409 56.372 0.037 RESID 20 (Q): CB 29.196 29.196 29.322 -0.126 RESID 20 (Q): H 8.174 8.174 8.265 -0.091 RESID 21 (A): N 124.216 124.216 128.964 -4.748 RESID 21 (A): HA 4.254 4.254 4.565 -0.311 RESID 21 (A): C 178.034 178.034 176.377 1.657 RESID 21 (A): CA 53.126 53.126 51.490 1.636 RESID 21 (A): CB 19.071 19.071 21.385 -2.314 RESID 21 (A): H 8.151 8.151 8.335 -0.184 RESID 22 (R): N 119.591 119.591 124.718 -5.127 RESID 22 (R): HA 4.308 4.308 4.477 -0.169 RESID 22 (R): C 176.750 176.750 176.013 0.737 RESID 22 (R): CA 56.427 56.427 55.950 0.477 RESID 22 (R): CB 30.616 30.616 29.201 1.415 RESID 22 (R): H 8.147 8.147 8.601 -0.454 RESID 23 (L): N 122.553 122.553 125.673 -3.120 RESID 23 (L): HA 4.274 4.274 4.194 0.080 RESID 23 (L): C 177.547 177.547 177.026 0.521 RESID 23 (L): CA 55.690 55.690 55.627 0.063 RESID 23 (L): CB 42.082 42.082 42.277 -0.195 RESID 23 (L): H 8.220 8.220 8.634 -0.414 RESID 24 (N): N 118.666 118.666 116.192 2.474 RESID 24 (N): HA 4.673 4.673 4.863 -0.190 RESID 24 (N): C 175.246 175.246 174.467 0.779 RESID 24 (N): CA 53.565 53.565 52.602 0.963 RESID 24 (N): CB 38.836 38.836 39.860 -1.024 RESID 24 (N): H 8.351 8.351 7.976 0.375 RESID 25 (D): N 120.897 120.897 121.826 -0.929 RESID 25 (D): HA 4.576 4.576 4.733 -0.157 RESID 25 (D): C 176.732 176.732 175.753 0.979 RESID 25 (D): CA 54.706 54.706 53.830 0.876 RESID 25 (D): CB 41.219 41.219 40.360 0.859 RESID 25 (D): H 8.234 8.234 8.552 -0.318 RESID 26 (E): N 121.168 121.168 116.351 4.817 RESID 26 (E): HA 4.214 4.214 4.004 0.210 RESID 26 (E): C 176.857 176.857 176.177 0.680 RESID 26 (E): CA 57.247 57.247 56.748 0.499 RESID 26 (E): CB 29.959 29.959 28.068 1.891 RESID 26 (E): H 8.368 8.368 7.732 0.636 RESID 27 (A): N 124.100 124.100 122.233 1.867 RESID 27 (A): HA 4.317 4.317 4.143 0.174 RESID 27 (A): C 178.520 178.520 178.599 -0.079 RESID 27 (A): CA 52.986 52.986 53.753 -0.767 RESID 27 (A): CB 18.945 18.945 19.196 -0.251 RESID 27 (A): H 8.289 8.289 8.332 -0.043 RESID 28 (G): N 107.844 107.844 105.060 2.784 RESID 28 (G): C 175.019 175.019 172.779 2.240 RESID 28 (G): CA 45.628 45.628 45.111 0.517 RESID 28 (G): H 8.315 8.315 8.112 0.203 RESID 29 (G): N 108.754 108.754 108.417 0.337 RESID 29 (G): C 174.659 174.659 174.002 0.657 RESID 29 (G): CA 45.487 45.487 44.883 0.604 RESID 29 (G): H 8.266 8.266 8.123 0.143 RESID 30 (T): N 114.068 114.068 113.788 0.280 RESID 30 (T): HA 4.301 4.301 4.538 -0.237 RESID 30 (T): C 174.789 174.789 175.429 -0.640 RESID 30 (T): CA 62.327 62.327 60.783 1.544 RESID 30 (T): CB 69.553 69.553 70.479 -0.926 RESID 30 (T): H 8.111 8.111 8.191 -0.080 RESID 31 (R): N 123.536 123.536 122.781 0.755 RESID 31 (R): HA 4.299 4.299 4.489 -0.190 RESID 31 (R): C 176.125 176.125 176.222 -0.097 RESID 31 (R): CA 56.462 56.462 55.471 0.991 RESID 31 (R): CB 30.657 30.657 28.411 2.246 RESID 31 (R): H 8.343 8.343 8.413 -0.070 RESID 32 (L): N 122.865 122.865 122.201 0.664 RESID 32 (L): HA 4.319 4.319 4.067 0.252 RESID 32 (L): C 177.036 177.036 178.064 -1.028 RESID 32 (L): CA 55.233 55.233 55.827 -0.594 RESID 32 (L): CB 42.264 42.264 42.556 -0.292 RESID 32 (L): H 8.203 8.203 7.744 0.459 RESID 33 (L): N 123.054 123.054 122.940 0.114 RESID 33 (L): HA 4.336 4.336 4.436 -0.100 RESID 33 (L): C 177.022 177.022 176.639 0.383 RESID 33 (L): CA 55.069 55.069 54.968 0.101 RESID 33 (L): CB 42.288 42.288 41.589 0.699 RESID 33 (L): H 8.150 8.150 8.370 -0.220 RESID 34 (R): N 122.226 122.226 119.691 2.535 RESID 34 (R): HA 4.337 4.337 4.096 0.241 RESID 34 (R): C 175.950 175.950 176.872 -0.922 RESID 34 (R): CA 55.918 55.918 55.553 0.365 RESID 34 (R): CB 30.781 30.781 30.105 0.676 RESID 34 (R): H 8.248 8.248 7.573 0.675 RESID 35 (V): N 121.294 121.294 121.843 -0.549 RESID 35 (V): HA 4.041 4.041 3.937 0.104 RESID 35 (V): C 175.709 175.709 174.818 0.891 RESID 35 (V): CA 62.240 62.240 62.893 -0.653 RESID 35 (V): CB 32.753 32.753 31.099 1.654 RESID 35 (V): H 8.107 8.107 8.367 -0.260 RESID 36 (H): N 123.522 123.522 125.968 -2.446 RESID 36 (H): HA 4.598 4.598 4.672 -0.074 RESID 36 (H): C 174.825 174.825 174.617 0.208 RESID 36 (H): CA 56.111 56.111 55.042 1.069 RESID 36 (H): CB 30.944 30.944 31.470 -0.526 RESID 36 (H): H 8.410 8.410 8.069 0.341 RESID 37 (H): HA 4.600 4.600 4.320 0.280 RESID 37 (H): C 175.173 175.173 174.360 0.813 RESID 37 (H): CA 56.217 56.217 56.509 -0.292 RESID 37 (H): CB 31.027 31.027 27.655 3.372 RESID 38 (E): N 122.826 122.826 120.488 2.338 RESID 38 (E): HA 4.255 4.255 4.503 -0.248 RESID 38 (E): C 176.483 176.483 176.430 0.053 RESID 38 (E): CA 56.919 56.919 56.311 0.608 RESID 38 (E): CB 30.328 30.328 30.531 -0.203 RESID 38 (E): H 8.569 8.569 8.242 0.327 RESID 39 (S): N 116.398 116.398 115.949 0.449 RESID 39 (S): HA 4.454 4.454 4.188 0.266 RESID 39 (S): C 174.497 174.497 173.416 1.081 RESID 39 (S): CA 58.552 58.552 59.268 -0.716 RESID 39 (S): CB 64.028 64.028 62.462 1.567 RESID 39 (S): H 8.444 8.444 8.698 -0.254 RESID 40 (D): N 122.831 122.831 119.157 3.674 RESID 40 (D): HA 4.672 4.672 4.799 -0.127 RESID 40 (D): C 176.783 176.783 176.077 0.706 RESID 40 (D): CA 54.759 54.759 52.964 1.795 RESID 40 (D): CB 41.014 41.014 43.129 -2.115 RESID 40 (D): H 8.469 8.469 7.901 0.568 RESID 41 (T): N 113.679 113.679 113.417 0.262 RESID 41 (T): HA 4.181 4.181 4.106 0.075 RESID 41 (T): C 175.314 175.314 174.973 0.341 RESID 41 (T): CA 62.819 62.819 61.839 0.980 RESID 41 (T): CB 69.576 69.576 67.772 1.804 RESID 41 (T): H 8.066 8.066 8.228 -0.162 RESID 42 (E): N 122.776 122.776 127.053 -4.277 RESID 42 (E): HA 4.208 4.208 4.133 0.075 RESID 42 (E): C 177.129 177.129 177.617 -0.488 RESID 42 (E): CA 57.322 57.322 56.909 0.413 RESID 42 (E): CB 30.000 30.000 30.702 -0.702 RESID 42 (E): H 8.343 8.343 8.045 0.298 RESID 43 (E): N 121.898 121.898 126.370 -4.472 RESID 43 (E): HA 4.211 4.211 4.343 -0.132 RESID 43 (E): C 177.313 177.313 177.227 0.086 RESID 43 (E): CA 57.453 57.453 57.542 -0.090 RESID 43 (E): CB 29.959 29.959 29.955 0.004 RESID 43 (E): H 8.397 8.397 8.811 -0.414 RESID 44 (R): N 121.336 121.336 122.001 -0.665 RESID 44 (R): HA 4.226 4.226 4.043 0.183 RESID 44 (R): C 178.048 178.048 177.512 0.536 RESID 44 (R): CA 57.779 57.779 57.732 0.047 RESID 44 (R): CB 30.366 30.366 29.954 0.411 RESID 44 (R): H 8.401 8.401 7.818 0.583 RESID 45 (G): N 109.098 109.098 114.263 -5.165 RESID 45 (G): C 175.522 175.522 175.611 -0.089 RESID 45 (G): CA 46.400 46.400 45.691 0.709 RESID 45 (G): H 8.536 8.536 8.829 -0.293 RESID 46 (F): N 121.592 121.592 123.518 -1.926 RESID 46 (F): HA 4.417 4.417 4.198 0.219 RESID 46 (F): C 177.561 177.561 176.261 1.300 RESID 46 (F): CA 60.080 60.080 61.098 -1.018 RESID 46 (F): CB 38.911 38.911 39.055 -0.144 RESID 46 (F): H 8.071 8.071 7.882 0.189 RESID 47 (L): N 121.344 121.344 118.539 2.805 RESID 47 (L): HA 4.042 4.042 3.261 0.781 RESID 47 (L): C 179.621 179.621 178.478 1.143 RESID 47 (L): CA 57.460 57.460 57.274 0.186 RESID 47 (L): CB 41.637 41.637 41.477 0.160 RESID 47 (L): H 8.215 8.215 7.702 0.513 RESID 48 (E): N 121.986 121.986 119.408 2.578 RESID 48 (E): HA 3.988 3.988 3.734 0.254 RESID 48 (E): C 177.573 177.573 178.039 -0.466 RESID 48 (E): CA 59.307 59.307 59.306 0.000 RESID 48 (E): CB 29.648 29.648 29.017 0.631 RESID 48 (E): H 8.225 8.225 8.311 -0.086 RESID 49 (K): N 118.759 118.759 118.023 0.736 RESID 49 (K): HA 3.243 3.243 3.307 -0.064 RESID 49 (K): C 177.659 177.659 178.423 -0.764 RESID 49 (K): CA 59.886 59.886 58.615 1.271 RESID 49 (K): CB 32.302 32.302 32.253 0.049 RESID 49 (K): H 7.790 7.790 7.523 0.267 RESID 50 (A): N 120.023 120.023 121.410 -1.387 RESID 50 (A): HA 3.959 3.959 3.971 -0.012 RESID 50 (A): C 180.486 180.486 179.008 1.478 RESID 50 (A): CA 54.882 54.882 54.656 0.226 RESID 50 (A): CB 17.877 17.877 17.756 0.121 RESID 50 (A): H 7.798 7.798 7.700 0.098 RESID 51 (A): N 121.955 121.955 121.798 0.157 RESID 51 (A): HA 4.113 4.113 3.843 0.270 RESID 51 (A): C 180.762 180.762 179.556 1.206 RESID 51 (A): CA 55.111 55.111 55.160 -0.049 RESID 51 (A): CB 18.041 18.041 17.929 0.112 RESID 51 (A): H 7.809 7.809 7.588 0.221 RESID 52 (V): N 120.415 120.415 118.724 1.691 RESID 52 (V): HA 3.650 3.650 3.591 0.059 RESID 52 (V): C 178.567 178.567 178.397 0.170 RESID 52 (V): CA 67.227 67.227 67.349 -0.122 RESID 52 (V): CB 31.110 31.110 30.916 0.194 RESID 52 (V): H 7.944 7.944 7.491 0.453 RESID 53 (K): N 119.231 119.231 118.924 0.307 RESID 53 (K): HA 3.564 3.564 3.909 -0.345 RESID 53 (K): C 178.546 178.546 179.055 -0.509 RESID 53 (K): CA 60.720 60.720 59.428 1.292 RESID 53 (K): CB 32.251 32.251 31.936 0.316 RESID 53 (K): H 8.132 8.132 7.364 0.768 RESID 54 (K): N 119.514 119.514 119.284 0.230 RESID 54 (K): HA 3.993 3.993 3.882 0.111 RESID 54 (K): C 179.987 179.987 179.275 0.712 RESID 54 (K): CA 60.237 60.237 59.929 0.308 RESID 54 (K): CB 32.483 32.483 32.279 0.204 RESID 54 (K): H 7.956 7.956 8.496 -0.540 RESID 55 (M): N 119.732 119.732 117.104 2.628 RESID 55 (M): HA 4.251 4.251 4.105 0.146 RESID 55 (M): C 177.536 177.536 178.598 -1.062 RESID 55 (M): CA 58.396 58.396 58.029 0.367 RESID 55 (M): CB 34.228 34.228 31.853 2.375 RESID 55 (M): H 7.816 7.816 8.444 -0.628 RESID 56 (A): N 122.295 122.295 122.737 -0.442 RESID 56 (A): HA 4.152 4.152 4.108 0.044 RESID 56 (A): C 179.615 179.615 179.615 0.000 RESID 56 (A): CA 55.338 55.338 55.523 -0.185 RESID 56 (A): CB 19.106 19.106 18.351 0.755 RESID 56 (A): H 8.724 8.724 8.469 0.255 RESID 57 (K): N 117.704 117.704 119.080 -1.376 RESID 57 (K): HA 4.084 4.084 3.827 0.257 RESID 57 (K): C 179.358 179.358 178.841 0.517 RESID 57 (K): CA 59.974 59.974 59.740 0.234 RESID 57 (K): CB 32.501 32.501 32.318 0.183 RESID 57 (K): H 8.444 8.444 8.574 -0.130 RESID 58 (A): N 122.736 122.736 120.194 2.542 RESID 58 (A): HA 4.171 4.171 4.047 0.124 RESID 58 (A): C 180.708 180.708 179.514 1.194 RESID 58 (A): CA 55.111 55.111 54.869 0.242 RESID 58 (A): CB 17.548 17.548 18.324 -0.776 RESID 58 (A): H 7.701 7.701 7.424 0.277 RESID 59 (I): N 117.672 117.672 119.540 -1.868 RESID 59 (I): HA 3.673 3.673 3.927 -0.254 RESID 59 (I): C 177.728 177.728 177.984 -0.256 RESID 59 (I): CA 63.978 63.978 64.462 -0.484 RESID 59 (I): CB 37.813 37.813 37.914 -0.101 RESID 59 (I): H 7.547 7.547 7.879 -0.332 RESID 60 (M): N 117.653 117.653 116.852 0.801 RESID 60 (M): HA 4.098 4.098 4.072 0.026 RESID 60 (M): C 178.085 178.085 177.929 0.156 RESID 60 (M): CA 58.060 58.060 58.074 -0.014 RESID 60 (M): CB 32.178 32.178 31.837 0.341 RESID 60 (M): H 7.718 7.718 8.266 -0.548 RESID 61 (A): N 118.874 118.874 119.610 -0.736 RESID 61 (A): HA 4.274 4.274 4.332 -0.058 RESID 61 (A): C 177.758 177.758 178.181 -0.423 RESID 61 (A): CA 53.442 53.442 52.601 0.841 RESID 61 (A): CB 19.068 19.068 19.778 -0.710 RESID 61 (A): H 7.513 7.513 7.702 -0.189 RESID 62 (D): N 115.735 115.735 119.935 -4.200 RESID 62 (D): HA 4.933 4.933 5.131 -0.198 RESID 62 (D): C 172.960 172.960 174.968 -2.008 RESID 62 (D): CA 51.124 51.124 51.249 -0.125 RESID 62 (D): CB 41.384 41.384 41.335 0.049 RESID 62 (D): H 7.615 7.615 8.017 -0.402 RESID 63 (P): HA 4.446 4.446 4.356 0.090 RESID 63 (P): C 179.157 179.157 177.453 1.704 RESID 63 (P): CA 64.399 64.399 64.627 -0.228 RESID 63 (P): CB 32.260 32.260 32.359 -0.099 RESID 64 (N): N 115.566 115.566 115.245 0.321 RESID 64 (N): HA 4.552 4.552 4.463 0.089 RESID 64 (N): C 176.867 176.867 177.185 -0.318 RESID 64 (N): CA 55.321 55.321 55.312 0.009 RESID 64 (N): CB 37.901 37.901 37.498 0.403 RESID 64 (N): H 8.094 8.094 8.639 -0.545 RESID 65 (K): N 118.691 118.691 120.041 -1.350 RESID 65 (K): HA 4.178 4.178 4.022 0.155 RESID 65 (K): C 175.844 175.844 178.044 -2.200 RESID 65 (K): CA 56.234 56.234 57.934 -1.700 RESID 65 (K): CB 32.877 32.877 32.024 0.853 RESID 65 (K): H 8.185 8.185 7.497 0.688 RESID 66 (A): N 120.147 120.147 122.175 -2.028 RESID 66 (A): HA 3.042 3.042 3.400 -0.358 RESID 66 (A): C 176.697 176.697 178.645 -1.948 RESID 66 (A): CA 55.812 55.812 55.473 0.339 RESID 66 (A): CB 18.234 18.234 17.464 0.770 RESID 66 (A): H 7.233 7.233 7.590 -0.357 RESID 67 (D): N 114.524 114.524 117.764 -3.240 RESID 67 (D): HA 4.173 4.173 4.447 -0.274 RESID 67 (D): C 178.071 178.071 178.565 -0.494 RESID 67 (D): CA 58.368 58.368 57.268 1.100 RESID 67 (D): CB 40.644 40.644 39.803 0.841 RESID 67 (D): H 8.114 8.114 8.527 -0.413 RESID 68 (E): N 117.486 117.486 119.103 -1.617 RESID 68 (E): HA 3.893 3.893 4.084 -0.191 RESID 68 (E): C 178.885 178.885 178.890 -0.005 RESID 68 (E): CA 58.745 58.745 58.713 0.032 RESID 68 (E): CB 29.661 29.661 29.514 0.147 RESID 68 (E): H 7.846 7.846 8.191 -0.345 RESID 69 (V): N 120.957 120.957 120.604 0.353 RESID 69 (V): HA 3.046 3.046 3.233 -0.187 RESID 69 (V): C 176.618 176.618 177.904 -1.286 RESID 69 (V): CA 66.453 66.453 65.416 1.037 RESID 69 (V): CB 31.039 31.039 30.284 0.755 RESID 69 (V): H 7.325 7.325 7.524 -0.199 RESID 70 (Y): N 117.638 117.638 117.874 -0.236 RESID 70 (Y): HA 4.175 4.175 3.997 0.178 RESID 70 (Y): C 178.493 178.493 177.948 0.545 RESID 70 (Y): CA 57.481 57.481 60.992 -3.511 RESID 70 (Y): CB 33.863 33.863 36.700 -2.837 RESID 70 (Y): H 8.483 8.483 7.867 0.616 RESID 71 (K): N 117.283 117.283 118.036 -0.753 RESID 71 (K): HA 4.214 4.214 3.969 0.245 RESID 71 (K): C 178.790 178.790 179.090 -0.300 RESID 71 (K): CA 59.793 59.793 59.423 0.369 RESID 71 (K): CB 32.507 32.507 32.078 0.429 RESID 71 (K): H 7.754 7.754 7.543 0.211 RESID 72 (K): N 120.053 120.053 119.746 0.307 RESID 72 (K): HA 4.141 4.141 3.923 0.218 RESID 72 (K): C 180.399 180.399 179.115 1.284 RESID 72 (K): CA 59.728 59.728 59.435 0.292 RESID 72 (K): CB 32.014 32.014 32.185 -0.171 RESID 72 (K): H 7.386 7.386 7.548 -0.162 RESID 73 (W): N 121.910 121.910 120.218 1.692 RESID 73 (W): HA 4.513 4.513 4.479 0.034 RESID 73 (W): C 177.981 177.981 178.717 -0.736 RESID 73 (W): CA 57.915 57.915 59.605 -1.690 RESID 73 (W): CB 29.562 29.562 28.543 1.019 RESID 73 (W): H 8.659 8.659 8.335 0.324 RESID 74 (A): N 123.471 123.471 119.243 4.228 RESID 74 (A): HA 4.492 4.492 4.254 0.238 RESID 74 (A): C 182.881 182.881 179.688 3.193 RESID 74 (A): CA 55.349 55.349 55.019 0.330 RESID 74 (A): CB 18.392 18.392 18.533 -0.141 RESID 74 (A): H 9.137 9.137 8.218 0.919 RESID 75 (D): N 121.896 121.896 118.083 3.813 RESID 75 (D): HA 4.464 4.464 4.543 -0.079 RESID 75 (D): C 178.714 178.714 178.071 0.643 RESID 75 (D): CA 57.094 57.094 56.195 0.899 RESID 75 (D): CB 40.585 40.585 41.097 -0.512 RESID 75 (D): H 8.804 8.804 7.816 0.988 RESID 76 (K): N 118.966 118.966 117.656 1.310 RESID 76 (K): HA 4.029 4.029 4.043 -0.014 RESID 76 (K): C 176.868 176.868 177.622 -0.754 RESID 76 (K): CA 56.497 56.497 57.228 -0.731 RESID 76 (K): CB 31.685 31.685 32.917 -1.232 RESID 76 (K): H 7.630 7.630 8.037 -0.407 RESID 77 (G): N 107.310 107.310 104.201 3.109 RESID 77 (G): C 175.407 175.407 173.798 1.609 RESID 77 (G): CA 45.189 45.189 44.586 0.603 RESID 77 (G): H 7.901 7.901 7.714 0.187 RESID 78 (Y): N 117.917 117.917 119.933 -2.016 RESID 78 (Y): HA 5.292 5.292 5.015 0.277 RESID 78 (Y): C 178.422 178.422 176.066 2.356 RESID 78 (Y): CA 55.545 55.545 56.563 -1.018 RESID 78 (Y): CB 36.781 36.781 41.272 -4.491 RESID 78 (Y): H 7.506 7.506 7.573 -0.067 RESID 79 (T): N 119.420 119.420 110.535 8.885 RESID 79 (T): HA 4.518 4.518 4.915 -0.397 RESID 79 (T): C 175.648 175.648 175.297 0.351 RESID 79 (T): CA 60.027 60.027 60.090 -0.063 RESID 79 (T): CB 71.622 71.622 71.931 -0.309 RESID 79 (T): H 8.957 8.957 8.230 0.727 RESID 80 (L): N 119.655 119.655 121.601 -1.946 RESID 80 (L): HA 4.180 4.180 4.178 0.002 RESID 80 (L): C 180.085 180.085 178.897 1.188 RESID 80 (L): CA 58.913 58.913 58.577 0.336 RESID 80 (L): CB 39.653 39.653 41.045 -1.392 RESID 80 (L): H 9.005 9.005 8.806 0.199 RESID 81 (T): N 115.259 115.259 114.103 1.156 RESID 81 (T): HA 3.939 3.939 3.889 0.050 RESID 81 (T): C 177.000 177.000 176.832 0.168 RESID 81 (T): CA 66.349 66.349 66.424 -0.075 RESID 81 (T): CB 68.591 68.591 68.077 0.514 RESID 81 (T): H 8.135 8.135 8.086 0.049 RESID 82 (Q): N 121.304 121.304 120.251 1.053 RESID 82 (Q): HA 3.653 3.653 3.515 0.138 RESID 82 (Q): C 178.354 178.354 177.811 0.543 RESID 82 (Q): CA 58.640 58.640 58.148 0.492 RESID 82 (Q): CB 28.914 28.914 28.372 0.542 RESID 82 (Q): H 7.641 7.641 7.421 0.220 RESID 83 (M): N 117.464 117.464 119.506 -2.042 RESID 83 (M): HA 4.425 4.425 3.874 0.551 RESID 83 (M): C 177.906 177.906 177.954 -0.048 RESID 83 (M): CA 55.462 55.462 58.076 -2.614 RESID 83 (M): CB 29.014 29.014 32.177 -3.163 RESID 83 (M): H 8.665 8.665 8.347 0.318 RESID 84 (S): N 114.879 114.879 113.404 1.475 RESID 84 (S): HA 3.689 3.689 3.816 -0.127 RESID 84 (S): C 176.666 176.666 176.229 0.437 RESID 84 (S): CA 61.347 61.347 61.066 0.280 RESID 84 (S): CB 62.356 62.356 62.715 -0.359 RESID 84 (S): H 8.607 8.607 8.535 0.072 RESID 85 (N): N 117.904 117.904 119.605 -1.701 RESID 85 (N): HA 4.415 4.415 4.398 0.017 RESID 85 (N): C 177.997 177.997 177.766 0.231 RESID 85 (N): CA 55.953 55.953 55.483 0.470 RESID 85 (N): CB 38.260 38.260 37.773 0.487 RESID 85 (N): H 7.204 7.204 7.681 -0.477 RESID 86 (F): N 118.316 118.316 119.278 -0.962 RESID 86 (F): HA 4.428 4.428 4.306 0.122 RESID 86 (F): C 177.478 177.478 176.817 0.661 RESID 86 (F): CA 58.394 58.394 59.666 -1.272 RESID 86 (F): CB 38.835 38.835 38.521 0.314 RESID 86 (F): H 8.367 8.367 7.571 0.796 RESID 87 (L): N 112.533 112.533 116.579 -4.046 RESID 87 (L): HA 4.100 4.100 3.501 0.599 RESID 87 (L): C 176.474 176.474 177.286 -0.812 RESID 87 (L): CA 54.549 54.549 56.418 -1.869 RESID 87 (L): CB 41.371 41.371 41.508 -0.137 RESID 87 (L): H 7.778 7.778 8.164 -0.386 RESID 88 (K): N 119.798 119.798 119.157 0.641 RESID 88 (K): HA 4.248 4.248 4.026 0.222 RESID 88 (K): C 176.594 176.594 176.239 0.355 RESID 88 (K): CA 57.674 57.674 57.504 0.170 RESID 88 (K): CB 32.671 32.671 32.402 0.269 RESID 88 (K): H 7.328 7.328 7.391 -0.063 RESID 89 (S): N 117.937 117.937 119.847 -1.910 RESID 89 (S): HA 4.785 4.785 4.476 0.309 RESID 89 (S): CA 57.375 57.375 57.626 -0.251 RESID 89 (S): CB 64.838 64.838 63.176 1.662 RESID 89 (S): H 8.197 8.197 8.629 -0.432 RESID 90 (K): HA 4.154 4.154 3.996 0.158 RESID 90 (K): C 177.472 177.472 174.862 2.610 RESID 90 (K): CA 58.394 58.394 57.379 1.015 RESID 90 (K): CB 31.767 31.767 31.230 0.537 RESID 90 (K): H 7.981 7.981 8.375 -0.394 RESID 91 (T): N 113.435 113.435 114.067 -0.632 RESID 91 (T): HA 4.342 4.342 4.533 -0.191 RESID 91 (T): C 174.236 174.236 174.699 -0.463 RESID 91 (T): CA 61.203 61.203 61.395 -0.192 RESID 91 (T): CB 69.254 69.254 70.505 -1.251 RESID 91 (T): H 7.942 7.942 7.532 0.410 RESID 92 (A): N 129.685 129.685 127.852 1.833 RESID 92 (A): HA 4.178 4.178 4.106 0.072 RESID 92 (A): C 178.710 178.710 177.679 1.031 RESID 92 (A): CA 53.583 53.583 53.864 -0.281 RESID 92 (A): CB 18.081 18.081 19.052 -0.971 RESID 92 (A): H 8.603 8.603 8.506 0.097 RESID 93 (G): N 109.919 109.919 106.583 3.336 RESID 93 (G): C 176.310 176.310 172.839 3.471 RESID 93 (G): CA 45.505 45.505 45.057 0.448 RESID 93 (G): H 8.823 8.823 7.908 0.915 RESID 94 (K): N 120.949 120.949 125.043 -4.094 RESID 94 (K): HA 3.792 3.792 4.600 -0.808 RESID 94 (K): C 177.630 177.630 176.255 1.375 RESID 94 (K): CA 59.606 59.606 55.638 3.968 RESID 94 (K): CB 33.246 33.246 34.438 -1.192 RESID 94 (K): H 7.501 7.501 8.334 -0.833 RESID 95 (Y): N 113.034 113.034 118.429 -5.395 RESID 95 (Y): HA 5.047 5.047 4.187 0.860 RESID 95 (Y): C 176.649 176.649 176.001 0.648 RESID 95 (Y): CA 56.936 56.936 58.370 -1.434 RESID 95 (Y): CB 39.000 39.000 36.346 2.654 RESID 95 (Y): H 8.670 8.670 8.750 -0.080 RESID 96 (D): N 123.097 123.097 119.971 3.126 RESID 96 (D): HA 4.329 4.329 4.357 -0.028 RESID 96 (D): C 178.087 178.087 178.547 -0.460 RESID 96 (D): CA 58.619 58.619 57.556 1.063 RESID 96 (D): CB 39.570 39.570 40.377 -0.807 RESID 96 (D): H 7.756 7.756 8.513 -0.757 RESID 97 (R): N 118.384 118.384 119.092 -0.708 RESID 97 (R): HA 4.262 4.262 4.199 0.063 RESID 97 (R): C 179.927 179.927 178.387 1.540 RESID 97 (R): CA 59.746 59.746 58.755 0.991 RESID 97 (R): CB 29.794 29.794 29.781 0.013 RESID 97 (R): H 8.897 8.897 8.626 0.271 RESID 98 (V): N 119.642 119.642 119.402 0.240 RESID 98 (V): HA 3.938 3.938 4.138 -0.200 RESID 98 (V): C 179.630 179.630 178.056 1.574 RESID 98 (V): CA 65.804 65.804 64.684 1.120 RESID 98 (V): CB 32.054 32.054 31.787 0.267 RESID 98 (V): H 7.578 7.578 7.267 0.311 RESID 99 (Y): N 122.432 122.432 121.062 1.370 RESID 99 (Y): HA 3.934 3.934 4.014 -0.080 RESID 99 (Y): C 176.400 176.400 177.894 -1.494 RESID 99 (Y): CA 62.906 62.906 62.160 0.746 RESID 99 (Y): CB 38.322 38.322 38.380 -0.059 RESID 99 (Y): H 8.635 8.635 8.838 -0.203 RESID 100 (N): N 117.211 117.211 117.429 -0.218 RESID 100 (N): HA 4.286 4.286 4.234 0.052 RESID 100 (N): C 178.488 178.488 177.692 0.796 RESID 100 (N): CA 55.856 55.856 57.194 -1.338 RESID 100 (N): CB 37.849 37.849 37.964 -0.115 RESID 100 (N): H 9.024 9.024 8.467 0.557 RESID 101 (G): N 105.413 105.413 108.203 -2.790 RESID 101 (G): C 175.833 175.833 176.033 -0.200 RESID 101 (G): CA 47.032 47.032 47.016 0.016 RESID 101 (G): H 7.908 7.908 8.121 -0.213 RESID 102 (Y): N 126.373 126.373 123.476 2.897 RESID 102 (Y): HA 3.467 3.467 3.942 -0.475 RESID 102 (Y): C 176.016 176.016 177.827 -1.811 RESID 102 (Y): CA 59.553 59.553 60.119 -0.566 RESID 102 (Y): CB 37.890 37.890 38.313 -0.423 RESID 102 (Y): H 7.581 7.581 7.614 -0.033 RESID 103 (V): N 117.870 117.870 119.057 -1.187 RESID 103 (V): HA 3.142 3.142 3.253 -0.111 RESID 103 (V): C 178.786 178.786 178.048 0.738 RESID 103 (V): CA 66.577 66.577 66.947 -0.370 RESID 103 (V): CB 31.747 31.747 30.869 0.878 RESID 103 (V): H 7.510 7.510 8.168 -0.658 RESID 104 (I): N 116.770 116.770 118.467 -1.697 RESID 104 (I): HA 3.692 3.692 3.895 -0.203 RESID 104 (I): C 178.703 178.703 178.291 0.412 RESID 104 (I): CA 63.837 63.837 64.766 -0.929 RESID 104 (I): CB 37.932 37.932 37.615 0.317 RESID 104 (I): H 7.056 7.056 7.461 -0.405 RESID 105 (H): N 121.324 121.324 118.912 2.412 RESID 105 (H): HA 3.952 3.952 4.249 -0.297 RESID 105 (H): C 176.974 176.974 177.887 -0.913 RESID 105 (H): CA 60.150 60.150 59.487 0.663 RESID 105 (H): CB 30.524 30.524 29.966 0.558 RESID 105 (H): H 7.864 7.864 7.640 0.224 RESID 106 (L): N 115.126 115.126 119.961 -4.835 RESID 106 (L): HA 3.835 3.835 4.237 -0.402 RESID 106 (L): C 177.315 177.315 178.363 -1.048 RESID 106 (L): CA 55.707 55.707 57.414 -1.707 RESID 106 (L): CB 42.041 42.041 40.973 1.068 RESID 106 (L): H 7.517 7.517 8.197 -0.680 RESID 107 (D): N 119.221 119.221 118.365 0.856 RESID 107 (D): HA 4.501 4.501 4.341 0.160 RESID 107 (D): C 175.224 175.224 176.941 -1.717 RESID 107 (D): CA 54.618 54.618 55.417 -0.799 RESID 107 (D): CB 40.765 40.765 40.559 0.206 RESID 107 (D): H 7.512 7.512 7.819 -0.307 N HA C CA CB H RESID 7 (G): -0.557 ----- 0.836 -0.569 ----- -0.045 RESID 8 (N): -1.091 -0.220 1.177 0.608 -1.634 -0.040 RESID 9 (V): -1.128 -0.134 1.087 0.110 -0.156 -0.187 RESID 10 (D): -2.012 -0.148 1.115 0.219 -0.586 -0.026 RESID 11 (S): -1.326 -0.275 0.838 0.921 -0.457 -0.241 RESID 12 (N): -2.478 -0.236 1.095 0.979 -1.119 0.015 RESID 13 (Q): -0.180 -0.284 1.380 0.849 -0.672 -0.071 RESID 14 (N): -0.105 -0.119 1.558 0.034 -0.675 -0.376 RESID 15 (K): 1.009 -0.321 2.132 0.868 -1.073 -0.091 RESID 16 (A): 0.419 -0.470 2.764 2.259 -1.654 -0.188 RESID 17 (S): -2.453 -0.124 0.387 0.702 0.461 -0.153 RESID 18 (M): -2.318 0.106 -0.197 0.067 -0.529 -0.458 RESID 19 (L): 0.376 -0.248 0.667 0.044 -0.140 -0.066 RESID 20 (Q): -0.654 0.044 1.736 0.037 -0.126 -0.091 RESID 21 (A): -4.748 -0.311 1.657 1.636 -2.314 -0.184 RESID 22 (R): -5.127 -0.169 0.737 0.477 1.415 -0.454 RESID 23 (L): -3.120 0.080 0.521 0.063 -0.195 -0.414 RESID 24 (N): 2.474 -0.190 0.779 0.963 -1.024 0.375 RESID 25 (D): -0.929 -0.157 0.979 0.876 0.859 -0.318 RESID 26 (E): 4.817 0.210 0.680 0.499 1.891 0.636 RESID 27 (A): 1.867 0.174 -0.079 -0.767 -0.251 -0.043 RESID 28 (G): 2.784 ----- 2.240 0.517 ----- 0.203 RESID 29 (G): 0.337 ----- 0.657 0.604 ----- 0.143 RESID 30 (T): 0.280 -0.237 -0.640 1.544 -0.926 -0.080 RESID 31 (R): 0.755 -0.190 -0.097 0.991 2.246 -0.070 RESID 32 (L): 0.664 0.252 -1.028 -0.594 -0.292 0.459 RESID 33 (L): 0.114 -0.100 0.383 0.101 0.699 -0.220 RESID 34 (R): 2.535 0.241 -0.922 0.365 0.676 0.675 RESID 35 (V): -0.549 0.104 0.891 -0.653 1.654 -0.260 RESID 36 (H): -2.446 -0.074 0.208 1.069 -0.526 0.341 RESID 37 (H): ----- 0.280 0.813 -0.292 3.372 ----- RESID 38 (E): 2.338 -0.248 0.053 0.608 -0.203 0.327 RESID 39 (S): 0.449 0.266 1.081 -0.716 1.567 -0.254 RESID 40 (D): 3.674 -0.127 0.706 1.795 -2.115 0.568 RESID 41 (T): 0.262 0.075 0.341 0.980 1.804 -0.162 RESID 42 (E): -4.277 0.075 -0.488 0.413 -0.702 0.298 RESID 43 (E): -4.472 -0.132 0.086 -0.090 0.004 -0.414 RESID 44 (R): -0.665 0.183 0.536 0.047 0.411 0.583 RESID 45 (G): -5.165 ----- -0.089 0.709 ----- -0.293 RESID 46 (F): -1.926 0.219 1.300 -1.018 -0.144 0.189 RESID 47 (L): 2.805 0.781 1.143 0.186 0.160 0.513 RESID 48 (E): 2.578 0.254 -0.466 0.000 0.631 -0.086 RESID 49 (K): 0.736 -0.064 -0.764 1.271 0.049 0.267 RESID 50 (A): -1.387 -0.012 1.478 0.226 0.121 0.098 RESID 51 (A): 0.157 0.270 1.206 -0.049 0.112 0.221 RESID 52 (V): 1.691 0.059 0.170 -0.122 0.194 0.453 RESID 53 (K): 0.307 -0.345 -0.509 1.292 0.316 0.768 RESID 54 (K): 0.230 0.111 0.712 0.308 0.204 -0.540 RESID 55 (M): 2.628 0.146 -1.062 0.367 2.375 -0.628 RESID 56 (A): -0.442 0.044 0.000 -0.185 0.755 0.255 RESID 57 (K): -1.376 0.257 0.517 0.234 0.183 -0.130 RESID 58 (A): 2.542 0.124 1.194 0.242 -0.776 0.277 RESID 59 (I): -1.868 -0.254 -0.256 -0.484 -0.101 -0.332 RESID 60 (M): 0.801 0.026 0.156 -0.014 0.341 -0.548 RESID 61 (A): -0.736 -0.058 -0.423 0.841 -0.710 -0.189 RESID 62 (D): -4.200 -0.198 -2.008 -0.125 0.049 -0.402 RESID 63 (P): ----- 0.090 1.704 -0.228 -0.099 ----- RESID 64 (N): 0.321 0.089 -0.318 0.009 0.403 -0.545 RESID 65 (K): -1.350 0.155 -2.200 -1.700 0.853 0.688 RESID 66 (A): -2.028 -0.358 -1.948 0.339 0.770 -0.357 RESID 67 (D): -3.240 -0.274 -0.494 1.100 0.841 -0.413 RESID 68 (E): -1.617 -0.191 -0.005 0.032 0.147 -0.345 RESID 69 (V): 0.353 -0.187 -1.286 1.037 0.755 -0.199 RESID 70 (Y): -0.236 0.178 0.545 -3.511 -2.837 0.616 RESID 71 (K): -0.753 0.245 -0.300 0.369 0.429 0.211 RESID 72 (K): 0.307 0.218 1.284 0.292 -0.171 -0.162 RESID 73 (W): 1.692 0.034 -0.736 -1.690 1.019 0.324 RESID 74 (A): 4.228 0.238 3.193 0.330 -0.141 0.919 RESID 75 (D): 3.813 -0.079 0.643 0.899 -0.512 0.988 RESID 76 (K): 1.310 -0.014 -0.754 -0.731 -1.232 -0.407 RESID 77 (G): 3.109 ----- 1.609 0.603 ----- 0.187 RESID 78 (Y): -2.016 0.277 2.356 -1.018 -4.491 -0.067 RESID 79 (T): 8.885 -0.397 0.351 -0.063 -0.309 0.727 RESID 80 (L): -1.946 0.002 1.188 0.336 -1.392 0.199 RESID 81 (T): 1.156 0.050 0.168 -0.075 0.514 0.049 RESID 82 (Q): 1.053 0.138 0.543 0.492 0.542 0.220 RESID 83 (M): -2.042 0.551 -0.048 -2.614 -3.163 0.318 RESID 84 (S): 1.475 -0.127 0.437 0.280 -0.359 0.072 RESID 85 (N): -1.701 0.017 0.231 0.470 0.487 -0.477 RESID 86 (F): -0.962 0.122 0.661 -1.272 0.314 0.796 RESID 87 (L): -4.046 0.599 -0.812 -1.869 -0.137 -0.386 RESID 88 (K): 0.641 0.222 0.355 0.170 0.269 -0.063 RESID 89 (S): -1.910 0.309 ----- -0.251 1.662 -0.432 RESID 90 (K): ----- 0.158 2.610 1.015 0.537 -0.394 RESID 91 (T): -0.632 -0.191 -0.463 -0.192 -1.251 0.410 RESID 92 (A): 1.833 0.072 1.031 -0.281 -0.971 0.097 RESID 93 (G): 3.336 ----- 3.471 0.448 ----- 0.915 RESID 94 (K): -4.094 -0.808 1.375 3.968 -1.192 -0.833 RESID 95 (Y): -5.395 0.860 0.648 -1.434 2.654 -0.080 RESID 96 (D): 3.126 -0.028 -0.460 1.063 -0.807 -0.757 RESID 97 (R): -0.708 0.063 1.540 0.991 0.013 0.271 RESID 98 (V): 0.240 -0.200 1.574 1.120 0.267 0.311 RESID 99 (Y): 1.370 -0.080 -1.494 0.746 -0.059 -0.203 RESID 100 (N): -0.218 0.052 0.796 -1.338 -0.115 0.557 RESID 101 (G): -2.790 ----- -0.200 0.016 ----- -0.213 RESID 102 (Y): 2.897 -0.475 -1.811 -0.566 -0.423 -0.033 RESID 103 (V): -1.187 -0.111 0.738 -0.370 0.878 -0.658 RESID 104 (I): -1.697 -0.203 0.412 -0.929 0.317 -0.405 RESID 105 (H): 2.412 -0.297 -0.913 0.663 0.558 0.224 RESID 106 (L): -4.835 -0.402 -1.048 -1.707 1.068 -0.680 RESID 107 (D): 0.856 0.160 -1.717 -0.799 0.206 -0.307 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 98 Average Difference: 0.195 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 109 Average Difference: -0.016 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 101 Average Difference: -0.422 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 102 Average Difference: -0.156 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 95 Average Difference: 0.018 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 99 Average Difference: -0.003 +/- 0.409 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.668 -0.188 RESID 6 (S): C 174.995 174.995 175.067 -0.072 RESID 6 (S): CA 58.675 58.675 58.583 0.092 RESID 6 (S): CB 63.822 63.822 63.657 0.165 RESID 7 (G): N 110.458 110.458 111.943 -1.485 RESID 7 (G): C 173.853 173.853 172.960 0.893 RESID 7 (G): CA 45.347 45.347 45.060 0.287 RESID 7 (G): H 8.394 8.394 8.438 -0.044 RESID 8 (N): N 119.020 119.020 116.669 2.351 RESID 8 (N): HA 4.757 4.757 5.328 -0.571 RESID 8 (N): C 175.389 175.389 173.590 1.799 RESID 8 (N): CA 53.231 53.231 52.597 0.634 RESID 8 (N): CB 38.959 38.959 41.615 -2.656 RESID 8 (N): H 8.308 8.308 8.843 -0.535 RESID 9 (V): N 120.281 120.281 117.627 2.654 RESID 9 (V): HA 4.115 4.115 4.767 -0.652 RESID 9 (V): C 175.980 175.980 173.901 2.079 RESID 9 (V): CA 62.468 62.468 61.770 0.698 RESID 9 (V): CB 32.712 32.712 35.066 -2.354 RESID 9 (V): H 8.173 8.173 8.575 -0.402 RESID 10 (D): N 123.840 123.840 119.877 3.963 RESID 10 (D): HA 4.624 4.624 5.172 -0.548 RESID 10 (D): C 176.599 176.599 174.491 2.108 RESID 10 (D): CA 54.390 54.390 53.682 0.708 RESID 10 (D): CB 41.343 41.343 43.319 -1.976 RESID 10 (D): H 8.418 8.418 8.907 -0.489 RESID 11 (S): N 117.003 117.003 115.381 1.622 RESID 11 (S): HA 4.395 4.395 4.859 -0.464 RESID 11 (S): C 174.834 174.834 173.046 1.788 RESID 11 (S): CA 58.886 58.886 57.857 1.029 RESID 11 (S): CB 63.740 63.740 65.602 -1.862 RESID 11 (S): H 8.312 8.312 8.713 -0.401 RESID 12 (N): N 120.512 120.512 118.600 1.912 RESID 12 (N): HA 4.685 4.685 4.872 -0.187 RESID 12 (N): C 175.646 175.646 173.541 2.105 RESID 12 (N): CA 53.793 53.793 52.900 0.893 RESID 12 (N): CB 38.630 38.630 39.632 -1.002 RESID 12 (N): H 8.511 8.511 8.393 0.118 RESID 13 (Q): N 120.057 120.057 118.399 1.658 RESID 13 (Q): HA 4.238 4.238 4.856 -0.618 RESID 13 (Q): C 175.988 175.988 174.437 1.551 RESID 13 (Q): CA 56.447 56.447 55.018 1.429 RESID 13 (Q): CB 29.137 29.137 31.889 -2.752 RESID 13 (Q): H 8.258 8.258 9.134 -0.876 RESID 14 (N): N 119.323 119.323 117.123 2.200 RESID 14 (N): HA 4.685 4.685 5.054 -0.369 RESID 14 (N): C 175.552 175.552 173.272 2.280 RESID 14 (N): CA 53.565 53.565 52.411 1.154 RESID 14 (N): CB 38.763 38.763 40.510 -1.747 RESID 14 (N): H 8.377 8.377 8.637 -0.260 RESID 15 (K): N 121.938 121.938 119.929 2.009 RESID 15 (K): HA 4.214 4.214 4.727 -0.513 RESID 15 (K): C 176.933 176.933 174.367 2.566 RESID 15 (K): CA 57.235 57.235 55.521 1.714 RESID 15 (K): CB 32.753 32.753 34.433 -1.680 RESID 15 (K): H 8.224 8.224 8.658 -0.434 RESID 16 (A): N 123.956 123.956 123.244 0.712 RESID 16 (A): HA 4.274 4.274 4.688 -0.414 RESID 16 (A): C 178.593 178.593 177.134 1.459 RESID 16 (A): CA 53.442 53.442 51.902 1.540 RESID 16 (A): CB 18.863 18.863 20.968 -2.105 RESID 16 (A): H 8.292 8.292 8.272 0.020 RESID 17 (S): N 114.462 114.462 118.148 -3.686 RESID 17 (S): HA 4.365 4.365 4.636 -0.272 RESID 17 (S): C 175.370 175.370 174.863 0.507 RESID 17 (S): CA 59.077 59.077 57.367 1.710 RESID 17 (S): CB 63.383 63.383 62.910 0.473 RESID 17 (S): H 8.200 8.200 8.510 -0.310 RESID 18 (M): N 121.999 121.999 124.371 -2.372 RESID 18 (M): HA 4.429 4.429 4.599 -0.170 RESID 18 (M): C 176.829 176.829 175.074 1.755 RESID 18 (M): CA 56.357 56.357 55.978 0.379 RESID 18 (M): CB 32.630 32.630 33.401 -0.771 RESID 18 (M): H 8.214 8.214 8.655 -0.441 RESID 19 (L): N 122.083 122.083 122.393 -0.310 RESID 19 (L): HA 4.256 4.256 4.614 -0.358 RESID 19 (L): C 177.774 177.774 176.217 1.557 RESID 19 (L): CA 56.111 56.111 53.924 2.187 RESID 19 (L): CB 42.041 42.041 44.214 -2.173 RESID 19 (L): H 8.076 8.076 8.123 -0.047 RESID 20 (Q): N 120.123 120.123 120.427 -0.304 RESID 20 (Q): HA 4.207 4.207 4.144 0.063 RESID 20 (Q): C 176.166 176.166 174.884 1.282 RESID 20 (Q): CA 56.409 56.409 56.197 0.212 RESID 20 (Q): CB 29.196 29.196 28.889 0.307 RESID 20 (Q): H 8.174 8.174 8.322 -0.148 RESID 21 (A): N 124.216 124.216 128.987 -4.771 RESID 21 (A): HA 4.254 4.254 4.729 -0.475 RESID 21 (A): C 178.034 178.034 176.605 1.429 RESID 21 (A): CA 53.126 53.126 51.645 1.481 RESID 21 (A): CB 19.071 19.071 19.385 -0.314 RESID 21 (A): H 8.151 8.151 8.492 -0.342 RESID 22 (R): N 119.591 119.591 122.097 -2.506 RESID 22 (R): HA 4.308 4.308 4.839 -0.531 RESID 22 (R): C 176.750 176.750 174.664 2.086 RESID 22 (R): CA 56.427 56.427 55.526 0.901 RESID 22 (R): CB 30.616 30.616 32.747 -2.131 RESID 22 (R): H 8.147 8.147 8.795 -0.648 RESID 23 (L): N 122.553 122.553 120.851 1.702 RESID 23 (L): HA 4.274 4.274 4.894 -0.620 RESID 23 (L): C 177.547 177.547 175.076 2.471 RESID 23 (L): CA 55.690 55.690 54.109 1.581 RESID 23 (L): CB 42.082 42.082 43.513 -1.431 RESID 23 (L): H 8.220 8.220 8.384 -0.164 RESID 24 (N): N 118.666 118.666 117.121 1.545 RESID 24 (N): HA 4.673 4.673 4.778 -0.105 RESID 24 (N): C 175.246 175.246 173.200 2.046 RESID 24 (N): CA 53.565 53.565 52.559 1.006 RESID 24 (N): CB 38.836 38.836 40.403 -1.567 RESID 24 (N): H 8.351 8.351 8.486 -0.135 RESID 25 (D): N 120.897 120.897 121.932 -1.035 RESID 25 (D): HA 4.576 4.576 4.914 -0.338 RESID 25 (D): C 176.732 176.732 175.680 1.052 RESID 25 (D): CA 54.706 54.706 54.168 0.538 RESID 25 (D): CB 41.219 41.219 43.136 -1.917 RESID 25 (D): H 8.234 8.234 8.685 -0.451 RESID 26 (E): N 121.168 121.168 123.329 -2.161 RESID 26 (E): HA 4.214 4.214 4.235 -0.021 RESID 26 (E): C 176.857 176.857 176.695 0.162 RESID 26 (E): CA 57.247 57.247 56.649 0.598 RESID 26 (E): CB 29.959 29.959 29.664 0.295 RESID 26 (E): H 8.368 8.368 8.763 -0.395 RESID 27 (A): N 124.100 124.100 121.727 2.373 RESID 27 (A): HA 4.317 4.317 4.152 0.165 RESID 27 (A): C 178.520 178.520 177.152 1.368 RESID 27 (A): CA 52.986 52.986 52.212 0.773 RESID 27 (A): CB 18.945 18.945 17.645 1.300 RESID 27 (A): H 8.289 8.289 8.118 0.171 RESID 28 (G): N 107.844 107.844 105.736 2.108 RESID 28 (G): C 175.019 175.019 173.746 1.273 RESID 28 (G): CA 45.628 45.628 45.000 0.628 RESID 28 (G): H 8.315 8.315 8.110 0.205 RESID 29 (G): N 108.754 108.754 108.933 -0.179 RESID 29 (G): C 174.659 174.659 174.362 0.297 RESID 29 (G): CA 45.487 45.487 44.385 1.102 RESID 29 (G): H 8.266 8.266 8.151 0.115 RESID 30 (T): N 114.068 114.068 116.640 -2.572 RESID 30 (T): HA 4.301 4.301 4.562 -0.261 RESID 30 (T): C 174.789 174.789 174.153 0.636 RESID 30 (T): CA 62.327 62.327 62.306 0.021 RESID 30 (T): CB 69.553 69.553 69.177 0.376 RESID 30 (T): H 8.111 8.111 7.987 0.124 RESID 31 (R): N 123.536 123.536 127.325 -3.789 RESID 31 (R): HA 4.299 4.299 4.670 -0.371 RESID 31 (R): C 176.125 176.125 175.220 0.905 RESID 31 (R): CA 56.462 56.462 54.974 1.488 RESID 31 (R): CB 30.657 30.657 31.027 -0.370 RESID 31 (R): H 8.343 8.343 8.714 -0.371 RESID 32 (L): N 122.865 122.865 123.742 -0.877 RESID 32 (L): HA 4.319 4.319 4.623 -0.304 RESID 32 (L): C 177.036 177.036 176.063 0.973 RESID 32 (L): CA 55.233 55.233 54.989 0.244 RESID 32 (L): CB 42.264 42.264 41.564 0.700 RESID 32 (L): H 8.203 8.203 8.637 -0.434 RESID 33 (L): N 123.054 123.054 122.584 0.470 RESID 33 (L): HA 4.336 4.336 4.558 -0.222 RESID 33 (L): C 177.022 177.022 176.184 0.838 RESID 33 (L): CA 55.069 55.069 54.220 0.849 RESID 33 (L): CB 42.288 42.288 42.732 -0.444 RESID 33 (L): H 8.150 8.150 7.998 0.152 RESID 34 (R): N 122.226 122.226 121.707 0.519 RESID 34 (R): HA 4.337 4.337 4.583 -0.246 RESID 34 (R): C 175.950 175.950 175.612 0.338 RESID 34 (R): CA 55.918 55.918 55.222 0.696 RESID 34 (R): CB 30.781 30.781 30.954 -0.173 RESID 34 (R): H 8.248 8.248 7.768 0.480 RESID 35 (V): N 121.294 121.294 123.381 -2.087 RESID 35 (V): HA 4.041 4.041 4.298 -0.257 RESID 35 (V): C 175.709 175.709 176.527 -0.818 RESID 35 (V): CA 62.240 62.240 61.968 0.272 RESID 35 (V): CB 32.753 32.753 32.696 0.057 RESID 35 (V): H 8.107 8.107 8.540 -0.433 RESID 36 (H): N 123.522 123.522 125.237 -1.715 RESID 36 (H): HA 4.598 4.598 4.648 -0.050 RESID 36 (H): C 174.825 174.825 174.775 0.050 RESID 36 (H): CA 56.111 56.111 56.347 -0.236 RESID 36 (H): CB 30.944 30.944 27.534 3.410 RESID 36 (H): H 8.410 8.410 8.856 -0.446 RESID 37 (H): HA 4.600 4.600 4.767 -0.167 RESID 37 (H): C 175.173 175.173 175.440 -0.267 RESID 37 (H): CA 56.217 56.217 54.910 1.307 RESID 37 (H): CB 31.027 31.027 30.339 0.688 RESID 38 (E): N 122.826 122.826 120.466 2.360 RESID 38 (E): HA 4.255 4.255 4.004 0.251 RESID 38 (E): C 176.483 176.483 175.586 0.897 RESID 38 (E): CA 56.919 56.919 58.261 -1.342 RESID 38 (E): CB 30.328 30.328 29.946 0.382 RESID 38 (E): H 8.569 8.569 8.614 -0.045 RESID 39 (S): N 116.398 116.398 110.630 5.768 RESID 39 (S): HA 4.454 4.454 4.364 0.090 RESID 39 (S): C 174.497 174.497 172.981 1.516 RESID 39 (S): CA 58.552 58.552 57.418 1.134 RESID 39 (S): CB 64.028 64.028 65.378 -1.350 RESID 39 (S): H 8.444 8.444 7.607 0.837 RESID 40 (D): N 122.831 122.831 126.783 -3.952 RESID 40 (D): HA 4.672 4.672 4.789 -0.117 RESID 40 (D): C 176.783 176.783 176.639 0.144 RESID 40 (D): CA 54.759 54.759 54.067 0.692 RESID 40 (D): CB 41.014 41.014 40.487 0.527 RESID 40 (D): H 8.469 8.469 8.582 -0.113 RESID 41 (T): N 113.679 113.679 113.556 0.123 RESID 41 (T): HA 4.181 4.181 3.781 0.400 RESID 41 (T): C 175.314 175.314 173.764 1.550 RESID 41 (T): CA 62.819 62.819 63.044 -0.225 RESID 41 (T): CB 69.576 69.576 67.285 2.291 RESID 41 (T): H 8.066 8.066 8.068 -0.002 RESID 42 (E): N 122.776 122.776 121.614 1.162 RESID 42 (E): HA 4.208 4.208 4.075 0.133 RESID 42 (E): C 177.129 177.129 177.682 -0.553 RESID 42 (E): CA 57.322 57.322 56.746 0.576 RESID 42 (E): CB 30.000 30.000 29.575 0.425 RESID 42 (E): H 8.343 8.343 8.154 0.189 RESID 43 (E): N 121.898 121.898 123.871 -1.973 RESID 43 (E): HA 4.211 4.211 3.995 0.216 RESID 43 (E): C 177.313 177.313 176.510 0.803 RESID 43 (E): CA 57.453 57.453 58.332 -0.879 RESID 43 (E): CB 29.959 29.959 29.207 0.752 RESID 43 (E): H 8.397 8.397 7.980 0.417 RESID 44 (R): N 121.336 121.336 120.857 0.479 RESID 44 (R): HA 4.226 4.226 4.104 0.122 RESID 44 (R): C 178.048 178.048 177.257 0.791 RESID 44 (R): CA 57.779 57.779 57.294 0.485 RESID 44 (R): CB 30.366 30.366 29.067 1.299 RESID 44 (R): H 8.401 8.401 8.093 0.308 RESID 45 (G): N 109.098 109.098 112.404 -3.306 RESID 45 (G): C 175.522 175.522 175.292 0.230 RESID 45 (G): CA 46.400 46.400 45.869 0.531 RESID 45 (G): H 8.536 8.536 8.915 -0.379 RESID 46 (F): N 121.592 121.592 123.241 -1.649 RESID 46 (F): HA 4.417 4.417 4.324 0.093 RESID 46 (F): C 177.561 177.561 176.196 1.365 RESID 46 (F): CA 60.080 60.080 61.558 -1.478 RESID 46 (F): CB 38.911 38.911 39.484 -0.573 RESID 46 (F): H 8.071 8.071 7.838 0.233 RESID 47 (L): N 121.344 121.344 119.203 2.141 RESID 47 (L): HA 4.042 4.042 3.902 0.140 RESID 47 (L): C 179.621 179.621 178.413 1.208 RESID 47 (L): CA 57.460 57.460 57.951 -0.491 RESID 47 (L): CB 41.637 41.637 41.859 -0.222 RESID 47 (L): H 8.215 8.215 8.404 -0.189 RESID 48 (E): N 121.986 121.986 119.636 2.350 RESID 48 (E): HA 3.988 3.988 3.736 0.252 RESID 48 (E): C 177.573 177.573 178.012 -0.439 RESID 48 (E): CA 59.307 59.307 59.629 -0.322 RESID 48 (E): CB 29.648 29.648 29.291 0.357 RESID 48 (E): H 8.225 8.225 8.400 -0.175 RESID 49 (K): N 118.759 118.759 118.627 0.132 RESID 49 (K): HA 3.243 3.243 3.209 0.034 RESID 49 (K): C 177.659 177.659 178.381 -0.722 RESID 49 (K): CA 59.886 59.886 59.112 0.774 RESID 49 (K): CB 32.302 32.302 32.140 0.162 RESID 49 (K): H 7.790 7.790 7.226 0.564 RESID 50 (A): N 120.023 120.023 121.019 -0.996 RESID 50 (A): HA 3.959 3.959 3.884 0.075 RESID 50 (A): C 180.486 180.486 179.362 1.124 RESID 50 (A): CA 54.882 54.882 54.810 0.072 RESID 50 (A): CB 17.877 17.877 17.872 0.005 RESID 50 (A): H 7.798 7.798 7.147 0.651 RESID 51 (A): N 121.955 121.955 121.560 0.395 RESID 51 (A): HA 4.113 4.113 3.889 0.224 RESID 51 (A): C 180.762 180.762 179.682 1.080 RESID 51 (A): CA 55.111 55.111 55.191 -0.079 RESID 51 (A): CB 18.041 18.041 18.157 -0.115 RESID 51 (A): H 7.809 7.809 8.118 -0.309 RESID 52 (V): N 120.415 120.415 117.563 2.852 RESID 52 (V): HA 3.650 3.650 3.683 -0.033 RESID 52 (V): C 178.567 178.567 178.330 0.237 RESID 52 (V): CA 67.227 67.227 66.424 0.803 RESID 52 (V): CB 31.110 31.110 30.738 0.372 RESID 52 (V): H 7.944 7.944 7.740 0.204 RESID 53 (K): N 119.231 119.231 119.373 -0.142 RESID 53 (K): HA 3.564 3.564 3.798 -0.234 RESID 53 (K): C 178.546 178.546 178.749 -0.203 RESID 53 (K): CA 60.720 60.720 58.978 1.742 RESID 53 (K): CB 32.251 32.251 31.732 0.519 RESID 53 (K): H 8.132 8.132 7.563 0.569 RESID 54 (K): N 119.514 119.514 119.419 0.095 RESID 54 (K): HA 3.993 3.993 3.885 0.108 RESID 54 (K): C 179.987 179.987 179.080 0.907 RESID 54 (K): CA 60.237 60.237 59.872 0.365 RESID 54 (K): CB 32.483 32.483 32.237 0.246 RESID 54 (K): H 7.956 7.956 8.304 -0.348 RESID 55 (M): N 119.732 119.732 116.017 3.715 RESID 55 (M): HA 4.251 4.251 4.334 -0.083 RESID 55 (M): C 177.536 177.536 177.957 -0.421 RESID 55 (M): CA 58.396 58.396 58.018 0.378 RESID 55 (M): CB 34.228 34.228 32.445 1.783 RESID 55 (M): H 7.816 7.816 7.816 0.000 RESID 56 (A): N 122.295 122.295 124.335 -2.040 RESID 56 (A): HA 4.152 4.152 4.093 0.059 RESID 56 (A): C 179.615 179.615 179.447 0.168 RESID 56 (A): CA 55.338 55.338 55.147 0.191 RESID 56 (A): CB 19.106 19.106 17.836 1.270 RESID 56 (A): H 8.724 8.724 7.368 1.356 RESID 57 (K): N 117.704 117.704 119.033 -1.329 RESID 57 (K): HA 4.084 4.084 4.117 -0.033 RESID 57 (K): C 179.358 179.358 178.827 0.531 RESID 57 (K): CA 59.974 59.974 59.600 0.374 RESID 57 (K): CB 32.501 32.501 32.449 0.052 RESID 57 (K): H 8.444 8.444 8.499 -0.055 RESID 58 (A): N 122.736 122.736 121.099 1.637 RESID 58 (A): HA 4.171 4.171 3.992 0.179 RESID 58 (A): C 180.708 180.708 179.352 1.356 RESID 58 (A): CA 55.111 55.111 55.113 -0.002 RESID 58 (A): CB 17.548 17.548 18.238 -0.691 RESID 58 (A): H 7.701 7.701 7.451 0.250 RESID 59 (I): N 117.672 117.672 117.999 -0.327 RESID 59 (I): HA 3.673 3.673 3.888 -0.215 RESID 59 (I): C 177.728 177.728 178.436 -0.708 RESID 59 (I): CA 63.978 63.978 64.363 -0.385 RESID 59 (I): CB 37.813 37.813 37.922 -0.109 RESID 59 (I): H 7.547 7.547 7.087 0.460 RESID 60 (M): N 117.653 117.653 116.149 1.504 RESID 60 (M): HA 4.098 4.098 4.097 0.001 RESID 60 (M): C 178.085 178.085 177.072 1.013 RESID 60 (M): CA 58.060 58.060 58.579 -0.519 RESID 60 (M): CB 32.178 32.178 32.393 -0.215 RESID 60 (M): H 7.718 7.718 7.766 -0.048 RESID 61 (A): N 118.874 118.874 120.494 -1.620 RESID 61 (A): HA 4.274 4.274 4.385 -0.111 RESID 61 (A): C 177.758 177.758 177.747 0.011 RESID 61 (A): CA 53.442 53.442 52.461 0.982 RESID 61 (A): CB 19.068 19.068 19.780 -0.712 RESID 61 (A): H 7.513 7.513 7.323 0.190 RESID 62 (D): N 115.735 115.735 119.017 -3.282 RESID 62 (D): HA 4.933 4.933 5.063 -0.130 RESID 62 (D): C 172.960 172.960 175.148 -2.188 RESID 62 (D): CA 51.124 51.124 51.734 -0.610 RESID 62 (D): CB 41.384 41.384 42.075 -0.692 RESID 62 (D): H 7.615 7.615 7.784 -0.169 RESID 63 (P): HA 4.446 4.446 4.404 0.042 RESID 63 (P): C 179.157 179.157 178.104 1.053 RESID 63 (P): CA 64.399 64.399 65.276 -0.877 RESID 63 (P): CB 32.260 32.260 32.301 -0.041 RESID 64 (N): N 115.566 115.566 116.304 -0.738 RESID 64 (N): HA 4.552 4.552 4.421 0.131 RESID 64 (N): C 176.867 176.867 177.069 -0.202 RESID 64 (N): CA 55.321 55.321 55.928 -0.607 RESID 64 (N): CB 37.901 37.901 37.281 0.620 RESID 64 (N): H 8.094 8.094 8.768 -0.674 RESID 65 (K): N 118.691 118.691 119.936 -1.245 RESID 65 (K): HA 4.178 4.178 4.042 0.136 RESID 65 (K): C 175.844 175.844 177.884 -2.040 RESID 65 (K): CA 56.234 56.234 58.210 -1.976 RESID 65 (K): CB 32.877 32.877 32.081 0.796 RESID 65 (K): H 8.185 8.185 7.314 0.871 RESID 66 (A): N 120.147 120.147 123.722 -3.575 RESID 66 (A): HA 3.042 3.042 3.273 -0.231 RESID 66 (A): C 176.697 176.697 178.599 -1.902 RESID 66 (A): CA 55.812 55.812 55.266 0.546 RESID 66 (A): CB 18.234 18.234 17.822 0.412 RESID 66 (A): H 7.233 7.233 8.136 -0.903 RESID 67 (D): N 114.524 114.524 117.435 -2.911 RESID 67 (D): HA 4.173 4.173 4.310 -0.137 RESID 67 (D): C 178.071 178.071 178.543 -0.472 RESID 67 (D): CA 58.368 58.368 58.309 0.059 RESID 67 (D): CB 40.644 40.644 40.373 0.271 RESID 67 (D): H 8.114 8.114 8.314 -0.200 RESID 68 (E): N 117.486 117.486 119.460 -1.974 RESID 68 (E): HA 3.893 3.893 4.059 -0.166 RESID 68 (E): C 178.885 178.885 178.392 0.493 RESID 68 (E): CA 58.745 58.745 58.723 0.022 RESID 68 (E): CB 29.661 29.661 29.252 0.409 RESID 68 (E): H 7.846 7.846 7.578 0.268 RESID 69 (V): N 120.957 120.957 120.575 0.382 RESID 69 (V): HA 3.046 3.046 3.069 -0.023 RESID 69 (V): C 176.618 176.618 177.773 -1.155 RESID 69 (V): CA 66.453 66.453 67.255 -0.802 RESID 69 (V): CB 31.039 31.039 31.041 -0.002 RESID 69 (V): H 7.325 7.325 8.146 -0.821 RESID 70 (Y): N 117.638 117.638 117.147 0.491 RESID 70 (Y): HA 4.175 4.175 4.018 0.157 RESID 70 (Y): C 178.493 178.493 178.192 0.301 RESID 70 (Y): CA 57.481 57.481 60.508 -3.027 RESID 70 (Y): CB 33.863 33.863 36.541 -2.678 RESID 70 (Y): H 8.483 8.483 7.649 0.834 RESID 71 (K): N 117.283 117.283 117.761 -0.478 RESID 71 (K): HA 4.214 4.214 4.216 -0.002 RESID 71 (K): C 178.790 178.790 179.075 -0.285 RESID 71 (K): CA 59.793 59.793 59.509 0.284 RESID 71 (K): CB 32.507 32.507 32.115 0.392 RESID 71 (K): H 7.754 7.754 7.363 0.391 RESID 72 (K): N 120.053 120.053 120.133 -0.080 RESID 72 (K): HA 4.141 4.141 3.933 0.208 RESID 72 (K): C 180.399 180.399 179.112 1.287 RESID 72 (K): CA 59.728 59.728 59.452 0.276 RESID 72 (K): CB 32.014 32.014 31.998 0.016 RESID 72 (K): H 7.386 7.386 7.594 -0.208 RESID 73 (W): N 121.910 121.910 119.581 2.329 RESID 73 (W): HA 4.513 4.513 4.657 -0.144 RESID 73 (W): C 177.981 177.981 178.923 -0.942 RESID 73 (W): CA 57.915 57.915 59.475 -1.560 RESID 73 (W): CB 29.562 29.562 28.535 1.027 RESID 73 (W): H 8.659 8.659 7.986 0.674 RESID 74 (A): N 123.471 123.471 122.089 1.382 RESID 74 (A): HA 4.492 4.492 4.325 0.167 RESID 74 (A): C 182.881 182.881 179.674 3.207 RESID 74 (A): CA 55.349 55.349 55.050 0.299 RESID 74 (A): CB 18.392 18.392 18.576 -0.184 RESID 74 (A): H 9.137 9.137 8.201 0.936 RESID 75 (D): N 121.896 121.896 117.142 4.754 RESID 75 (D): HA 4.464 4.464 4.390 0.074 RESID 75 (D): C 178.714 178.714 178.514 0.200 RESID 75 (D): CA 57.094 57.094 56.770 0.324 RESID 75 (D): CB 40.585 40.585 41.077 -0.492 RESID 75 (D): H 8.804 8.804 7.895 0.909 RESID 76 (K): N 118.966 118.966 116.755 2.211 RESID 76 (K): HA 4.029 4.029 4.014 0.015 RESID 76 (K): C 176.868 176.868 177.787 -0.919 RESID 76 (K): CA 56.497 56.497 57.190 -0.693 RESID 76 (K): CB 31.685 31.685 32.864 -1.179 RESID 76 (K): H 7.630 7.630 8.249 -0.619 RESID 77 (G): N 107.310 107.310 104.506 2.804 RESID 77 (G): C 175.407 175.407 173.879 1.528 RESID 77 (G): CA 45.189 45.189 44.685 0.504 RESID 77 (G): H 7.901 7.901 7.692 0.209 RESID 78 (Y): N 117.917 117.917 120.439 -2.522 RESID 78 (Y): HA 5.292 5.292 4.904 0.388 RESID 78 (Y): C 178.422 178.422 175.643 2.779 RESID 78 (Y): CA 55.545 55.545 56.159 -0.614 RESID 78 (Y): CB 36.781 36.781 40.996 -4.215 RESID 78 (Y): H 7.506 7.506 7.730 -0.224 RESID 79 (T): N 119.420 119.420 112.471 6.949 RESID 79 (T): HA 4.518 4.518 4.843 -0.325 RESID 79 (T): C 175.648 175.648 175.286 0.362 RESID 79 (T): CA 60.027 60.027 60.225 -0.198 RESID 79 (T): CB 71.622 71.622 70.448 1.174 RESID 79 (T): H 8.957 8.957 8.374 0.583 RESID 80 (L): N 119.655 119.655 123.906 -4.251 RESID 80 (L): HA 4.180 4.180 4.103 0.077 RESID 80 (L): C 180.085 180.085 178.577 1.508 RESID 80 (L): CA 58.913 58.913 58.623 0.290 RESID 80 (L): CB 39.653 39.653 41.976 -2.323 RESID 80 (L): H 9.005 9.005 8.975 0.030 RESID 81 (T): N 115.259 115.259 113.634 1.625 RESID 81 (T): HA 3.939 3.939 3.930 0.009 RESID 81 (T): C 177.000 177.000 176.658 0.342 RESID 81 (T): CA 66.349 66.349 66.621 -0.272 RESID 81 (T): CB 68.591 68.591 68.490 0.101 RESID 81 (T): H 8.135 8.135 7.813 0.322 RESID 82 (Q): N 121.304 121.304 119.771 1.533 RESID 82 (Q): HA 3.653 3.653 3.645 0.008 RESID 82 (Q): C 178.354 178.354 177.814 0.540 RESID 82 (Q): CA 58.640 58.640 58.806 -0.166 RESID 82 (Q): CB 28.914 28.914 28.410 0.504 RESID 82 (Q): H 7.641 7.641 7.634 0.007 RESID 83 (M): N 117.464 117.464 119.074 -1.610 RESID 83 (M): HA 4.425 4.425 3.970 0.455 RESID 83 (M): C 177.906 177.906 178.133 -0.227 RESID 83 (M): CA 55.462 55.462 58.133 -2.671 RESID 83 (M): CB 29.014 29.014 32.161 -3.147 RESID 83 (M): H 8.665 8.665 8.514 0.151 RESID 84 (S): N 114.879 114.879 114.867 0.012 RESID 84 (S): HA 3.689 3.689 3.763 -0.074 RESID 84 (S): C 176.666 176.666 176.594 0.072 RESID 84 (S): CA 61.347 61.347 61.857 -0.510 RESID 84 (S): CB 62.356 62.356 62.526 -0.170 RESID 84 (S): H 8.607 8.607 8.029 0.578 RESID 85 (N): N 117.904 117.904 118.471 -0.567 RESID 85 (N): HA 4.415 4.415 4.287 0.128 RESID 85 (N): C 177.997 177.997 176.757 1.240 RESID 85 (N): CA 55.953 55.953 55.475 0.478 RESID 85 (N): CB 38.260 38.260 37.940 0.320 RESID 85 (N): H 7.204 7.204 7.771 -0.567 RESID 86 (F): N 118.316 118.316 117.358 0.958 RESID 86 (F): HA 4.428 4.428 4.335 0.093 RESID 86 (F): C 177.478 177.478 177.246 0.232 RESID 86 (F): CA 58.394 58.394 58.888 -0.494 RESID 86 (F): CB 38.835 38.835 38.745 0.090 RESID 86 (F): H 8.367 8.367 7.559 0.808 RESID 87 (L): N 112.533 112.533 120.117 -7.584 RESID 87 (L): HA 4.100 4.100 3.803 0.297 RESID 87 (L): C 176.474 176.474 178.891 -2.417 RESID 87 (L): CA 54.549 54.549 57.865 -3.316 RESID 87 (L): CB 41.371 41.371 41.794 -0.423 RESID 87 (L): H 7.778 7.778 8.492 -0.714 RESID 88 (K): N 119.798 119.798 116.358 3.440 RESID 88 (K): HA 4.248 4.248 3.852 0.396 RESID 88 (K): C 176.594 176.594 177.693 -1.099 RESID 88 (K): CA 57.674 57.674 58.694 -1.020 RESID 88 (K): CB 32.671 32.671 31.982 0.689 RESID 88 (K): H 7.328 7.328 8.233 -0.905 RESID 89 (S): N 117.937 117.937 115.027 2.910 RESID 89 (S): HA 4.785 4.785 4.072 0.713 RESID 89 (S): CA 57.375 57.375 58.214 -0.839 RESID 89 (S): CB 64.838 64.838 62.264 2.574 RESID 89 (S): H 8.197 8.197 7.820 0.377 RESID 90 (K): HA 4.154 4.154 3.896 0.258 RESID 90 (K): C 177.472 177.472 175.335 2.137 RESID 90 (K): CA 58.394 58.394 57.544 0.850 RESID 90 (K): CB 31.767 31.767 31.459 0.308 RESID 90 (K): H 7.981 7.981 8.667 -0.686 RESID 91 (T): N 113.435 113.435 115.773 -2.338 RESID 91 (T): HA 4.342 4.342 4.531 -0.189 RESID 91 (T): C 174.236 174.236 175.018 -0.782 RESID 91 (T): CA 61.203 61.203 61.070 0.133 RESID 91 (T): CB 69.254 69.254 70.854 -1.600 RESID 91 (T): H 7.942 7.942 7.806 0.136 RESID 92 (A): N 129.685 129.685 130.293 -0.608 RESID 92 (A): HA 4.178 4.178 4.108 0.070 RESID 92 (A): C 178.710 178.710 177.333 1.377 RESID 92 (A): CA 53.583 53.583 54.418 -0.835 RESID 92 (A): CB 18.081 18.081 19.039 -0.958 RESID 92 (A): H 8.603 8.603 8.585 0.018 RESID 93 (G): N 109.919 109.919 103.802 6.117 RESID 93 (G): C 176.310 176.310 174.339 1.971 RESID 93 (G): CA 45.505 45.505 44.600 0.905 RESID 93 (G): H 8.823 8.823 7.769 1.054 RESID 94 (K): N 120.949 120.949 121.965 -1.016 RESID 94 (K): HA 3.792 3.792 3.905 -0.113 RESID 94 (K): C 177.630 177.630 176.487 1.143 RESID 94 (K): CA 59.606 59.606 58.348 1.258 RESID 94 (K): CB 33.246 33.246 32.468 0.778 RESID 94 (K): H 7.501 7.501 8.124 -0.623 RESID 95 (Y): N 113.034 113.034 117.113 -4.079 RESID 95 (Y): HA 5.047 5.047 4.730 0.317 RESID 95 (Y): C 176.649 176.649 174.942 1.707 RESID 95 (Y): CA 56.936 56.936 56.885 0.051 RESID 95 (Y): CB 39.000 39.000 37.344 1.656 RESID 95 (Y): H 8.670 8.670 8.008 0.662 RESID 96 (D): N 123.097 123.097 123.873 -0.776 RESID 96 (D): HA 4.329 4.329 4.643 -0.314 RESID 96 (D): C 178.087 178.087 177.919 0.168 RESID 96 (D): CA 58.619 58.619 55.794 2.825 RESID 96 (D): CB 39.570 39.570 41.605 -2.035 RESID 96 (D): H 7.756 7.756 8.440 -0.684 RESID 97 (R): N 118.384 118.384 120.656 -2.272 RESID 97 (R): HA 4.262 4.262 4.183 0.079 RESID 97 (R): C 179.927 179.927 178.212 1.715 RESID 97 (R): CA 59.746 59.746 59.338 0.408 RESID 97 (R): CB 29.794 29.794 30.078 -0.284 RESID 97 (R): H 8.897 8.897 8.601 0.296 RESID 98 (V): N 119.642 119.642 117.516 2.126 RESID 98 (V): HA 3.938 3.938 4.023 -0.085 RESID 98 (V): C 179.630 179.630 178.416 1.214 RESID 98 (V): CA 65.804 65.804 65.317 0.487 RESID 98 (V): CB 32.054 32.054 31.306 0.748 RESID 98 (V): H 7.578 7.578 7.947 -0.369 RESID 99 (Y): N 122.432 122.432 120.770 1.662 RESID 99 (Y): HA 3.934 3.934 4.054 -0.120 RESID 99 (Y): C 176.400 176.400 177.726 -1.326 RESID 99 (Y): CA 62.906 62.906 61.935 0.970 RESID 99 (Y): CB 38.322 38.322 38.236 0.086 RESID 99 (Y): H 8.635 8.635 7.780 0.855 RESID 100 (N): N 117.211 117.211 117.209 0.002 RESID 100 (N): HA 4.286 4.286 4.191 0.095 RESID 100 (N): C 178.488 178.488 177.885 0.603 RESID 100 (N): CA 55.856 55.856 56.401 -0.546 RESID 100 (N): CB 37.849 37.849 37.770 0.079 RESID 100 (N): H 9.024 9.024 8.534 0.490 RESID 101 (G): N 105.413 105.413 107.835 -2.422 RESID 101 (G): C 175.833 175.833 175.512 0.321 RESID 101 (G): CA 47.032 47.032 46.987 0.045 RESID 101 (G): H 7.908 7.908 7.727 0.181 RESID 102 (Y): N 126.373 126.373 123.299 3.074 RESID 102 (Y): HA 3.467 3.467 3.690 -0.223 RESID 102 (Y): C 176.016 176.016 177.721 -1.705 RESID 102 (Y): CA 59.553 59.553 60.612 -1.059 RESID 102 (Y): CB 37.890 37.890 38.339 -0.449 RESID 102 (Y): H 7.581 7.581 7.355 0.226 RESID 103 (V): N 117.870 117.870 118.496 -0.626 RESID 103 (V): HA 3.142 3.142 3.324 -0.182 RESID 103 (V): C 178.786 178.786 178.017 0.769 RESID 103 (V): CA 66.577 66.577 66.895 -0.318 RESID 103 (V): CB 31.747 31.747 30.876 0.871 RESID 103 (V): H 7.510 7.510 7.678 -0.168 RESID 104 (I): N 116.770 116.770 118.114 -1.344 RESID 104 (I): HA 3.692 3.692 3.796 -0.104 RESID 104 (I): C 178.703 178.703 178.062 0.641 RESID 104 (I): CA 63.837 63.837 64.510 -0.672 RESID 104 (I): CB 37.932 37.932 37.584 0.348 RESID 104 (I): H 7.056 7.056 7.272 -0.216 RESID 105 (H): N 121.324 121.324 119.313 2.011 RESID 105 (H): HA 3.952 3.952 4.115 -0.163 RESID 105 (H): C 176.974 176.974 177.832 -0.858 RESID 105 (H): CA 60.150 60.150 59.424 0.726 RESID 105 (H): CB 30.524 30.524 29.725 0.799 RESID 105 (H): H 7.864 7.864 8.075 -0.211 RESID 106 (L): N 115.126 115.126 120.167 -5.041 RESID 106 (L): HA 3.835 3.835 4.008 -0.173 RESID 106 (L): C 177.315 177.315 178.166 -0.851 RESID 106 (L): CA 55.707 55.707 57.378 -1.671 RESID 106 (L): CB 42.041 42.041 41.674 0.367 RESID 106 (L): H 7.517 7.517 8.182 -0.665 RESID 107 (D): N 119.221 119.221 117.783 1.438 RESID 107 (D): HA 4.501 4.501 4.291 0.210 RESID 107 (D): C 175.224 175.224 176.824 -1.600 RESID 107 (D): CA 54.618 54.618 56.137 -1.519 RESID 107 (D): CB 40.765 40.765 40.615 0.150 RESID 107 (D): H 7.512 7.512 7.671 -0.159 N HA C CA CB H RESID 7 (G): -1.485 ----- 0.893 0.287 ----- -0.044 RESID 8 (N): 2.351 -0.571 1.799 0.634 -2.656 -0.535 RESID 9 (V): 2.654 -0.652 2.079 0.698 -2.354 -0.402 RESID 10 (D): 3.963 -0.548 2.108 0.708 -1.976 -0.489 RESID 11 (S): 1.622 -0.464 1.788 1.029 -1.862 -0.401 RESID 12 (N): 1.912 -0.187 2.105 0.893 -1.002 0.118 RESID 13 (Q): 1.658 -0.618 1.551 1.429 -2.752 -0.876 RESID 14 (N): 2.200 -0.369 2.280 1.154 -1.747 -0.260 RESID 15 (K): 2.009 -0.513 2.566 1.714 -1.680 -0.434 RESID 16 (A): 0.712 -0.414 1.459 1.540 -2.105 0.020 RESID 17 (S): -3.686 -0.272 0.507 1.710 0.473 -0.310 RESID 18 (M): -2.372 -0.170 1.755 0.379 -0.771 -0.441 RESID 19 (L): -0.310 -0.358 1.557 2.187 -2.173 -0.047 RESID 20 (Q): -0.304 0.063 1.282 0.212 0.307 -0.148 RESID 21 (A): -4.771 -0.475 1.429 1.481 -0.314 -0.342 RESID 22 (R): -2.506 -0.531 2.086 0.901 -2.131 -0.648 RESID 23 (L): 1.702 -0.620 2.471 1.581 -1.431 -0.164 RESID 24 (N): 1.545 -0.105 2.046 1.006 -1.567 -0.135 RESID 25 (D): -1.035 -0.338 1.052 0.538 -1.917 -0.451 RESID 26 (E): -2.161 -0.021 0.162 0.598 0.295 -0.395 RESID 27 (A): 2.373 0.165 1.368 0.773 1.300 0.171 RESID 28 (G): 2.108 ----- 1.273 0.628 ----- 0.205 RESID 29 (G): -0.179 ----- 0.297 1.102 ----- 0.115 RESID 30 (T): -2.572 -0.261 0.636 0.021 0.376 0.124 RESID 31 (R): -3.789 -0.371 0.905 1.488 -0.370 -0.371 RESID 32 (L): -0.877 -0.304 0.973 0.244 0.700 -0.434 RESID 33 (L): 0.470 -0.222 0.838 0.849 -0.444 0.152 RESID 34 (R): 0.519 -0.246 0.338 0.696 -0.173 0.480 RESID 35 (V): -2.087 -0.257 -0.818 0.272 0.057 -0.433 RESID 36 (H): -1.715 -0.050 0.050 -0.236 3.410 -0.446 RESID 37 (H): ----- -0.167 -0.267 1.307 0.688 ----- RESID 38 (E): 2.360 0.251 0.897 -1.342 0.382 -0.045 RESID 39 (S): 5.768 0.090 1.516 1.134 -1.350 0.837 RESID 40 (D): -3.952 -0.117 0.144 0.692 0.527 -0.113 RESID 41 (T): 0.123 0.400 1.550 -0.225 2.291 -0.002 RESID 42 (E): 1.162 0.133 -0.553 0.576 0.425 0.189 RESID 43 (E): -1.973 0.216 0.803 -0.879 0.752 0.417 RESID 44 (R): 0.479 0.122 0.791 0.485 1.299 0.308 RESID 45 (G): -3.306 ----- 0.230 0.531 ----- -0.379 RESID 46 (F): -1.649 0.093 1.365 -1.478 -0.573 0.233 RESID 47 (L): 2.141 0.140 1.208 -0.491 -0.222 -0.189 RESID 48 (E): 2.350 0.252 -0.439 -0.322 0.357 -0.175 RESID 49 (K): 0.132 0.034 -0.722 0.774 0.162 0.564 RESID 50 (A): -0.996 0.075 1.124 0.072 0.005 0.651 RESID 51 (A): 0.395 0.224 1.080 -0.079 -0.115 -0.309 RESID 52 (V): 2.852 -0.033 0.237 0.803 0.372 0.204 RESID 53 (K): -0.142 -0.234 -0.203 1.742 0.519 0.569 RESID 54 (K): 0.095 0.108 0.907 0.365 0.246 -0.348 RESID 55 (M): 3.715 -0.083 -0.421 0.378 1.783 0.000 RESID 56 (A): -2.040 0.059 0.168 0.191 1.270 1.356 RESID 57 (K): -1.329 -0.033 0.531 0.374 0.052 -0.055 RESID 58 (A): 1.637 0.179 1.356 -0.002 -0.691 0.250 RESID 59 (I): -0.327 -0.215 -0.708 -0.385 -0.109 0.460 RESID 60 (M): 1.504 0.001 1.013 -0.519 -0.215 -0.048 RESID 61 (A): -1.620 -0.111 0.011 0.982 -0.712 0.190 RESID 62 (D): -3.282 -0.130 -2.188 -0.610 -0.692 -0.169 RESID 63 (P): ----- 0.042 1.053 -0.877 -0.041 ----- RESID 64 (N): -0.738 0.131 -0.202 -0.607 0.620 -0.674 RESID 65 (K): -1.245 0.136 -2.040 -1.976 0.796 0.871 RESID 66 (A): -3.575 -0.231 -1.902 0.546 0.412 -0.903 RESID 67 (D): -2.911 -0.137 -0.472 0.059 0.271 -0.200 RESID 68 (E): -1.974 -0.166 0.493 0.022 0.409 0.268 RESID 69 (V): 0.382 -0.023 -1.155 -0.802 -0.002 -0.821 RESID 70 (Y): 0.491 0.157 0.301 -3.027 -2.678 0.834 RESID 71 (K): -0.478 -0.002 -0.285 0.284 0.392 0.391 RESID 72 (K): -0.080 0.208 1.287 0.276 0.016 -0.208 RESID 73 (W): 2.329 -0.144 -0.942 -1.560 1.027 0.674 RESID 74 (A): 1.382 0.167 3.207 0.299 -0.184 0.936 RESID 75 (D): 4.754 0.074 0.200 0.324 -0.492 0.909 RESID 76 (K): 2.211 0.015 -0.919 -0.693 -1.179 -0.619 RESID 77 (G): 2.804 ----- 1.528 0.504 ----- 0.209 RESID 78 (Y): -2.522 0.388 2.779 -0.614 -4.215 -0.224 RESID 79 (T): 6.949 -0.325 0.362 -0.198 1.174 0.583 RESID 80 (L): -4.251 0.077 1.508 0.290 -2.323 0.030 RESID 81 (T): 1.625 0.009 0.342 -0.272 0.101 0.322 RESID 82 (Q): 1.533 0.008 0.540 -0.166 0.504 0.007 RESID 83 (M): -1.610 0.455 -0.227 -2.671 -3.147 0.151 RESID 84 (S): 0.012 -0.074 0.072 -0.510 -0.170 0.578 RESID 85 (N): -0.567 0.128 1.240 0.478 0.320 -0.567 RESID 86 (F): 0.958 0.093 0.232 -0.494 0.090 0.808 RESID 87 (L): -7.584 0.297 -2.417 -3.316 -0.423 -0.714 RESID 88 (K): 3.440 0.396 -1.099 -1.020 0.689 -0.905 RESID 89 (S): 2.910 0.713 ----- -0.839 2.574 0.377 RESID 90 (K): ----- 0.258 2.137 0.850 0.308 -0.686 RESID 91 (T): -2.338 -0.189 -0.782 0.133 -1.600 0.136 RESID 92 (A): -0.608 0.070 1.377 -0.835 -0.958 0.018 RESID 93 (G): 6.117 ----- 1.971 0.905 ----- 1.054 RESID 94 (K): -1.016 -0.113 1.143 1.258 0.778 -0.623 RESID 95 (Y): -4.079 0.317 1.707 0.051 1.656 0.662 RESID 96 (D): -0.776 -0.314 0.168 2.825 -2.035 -0.684 RESID 97 (R): -2.272 0.079 1.715 0.408 -0.284 0.296 RESID 98 (V): 2.126 -0.085 1.214 0.487 0.748 -0.369 RESID 99 (Y): 1.662 -0.120 -1.326 0.970 0.086 0.855 RESID 100 (N): 0.002 0.095 0.603 -0.546 0.079 0.490 RESID 101 (G): -2.422 ----- 0.321 0.045 ----- 0.181 RESID 102 (Y): 3.074 -0.223 -1.705 -1.059 -0.449 0.226 RESID 103 (V): -0.626 -0.182 0.769 -0.318 0.871 -0.168 RESID 104 (I): -1.344 -0.104 0.641 -0.672 0.348 -0.216 RESID 105 (H): 2.011 -0.163 -0.858 0.726 0.799 -0.211 RESID 106 (L): -5.041 -0.173 -0.851 -1.671 0.367 -0.665 RESID 107 (D): 1.438 0.210 -1.600 -1.519 0.150 -0.159 DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 98 Average Difference: -0.022 +/- 2.553 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 109 Average Difference: 0.027 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 101 Average Difference: -0.577 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 102 Average Difference: -0.158 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 95 Average Difference: 0.216 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 99 Average Difference: 0.002 +/- 0.488 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.198 -0.718 RESID 6 (S): C 174.995 174.995 173.074 1.921 RESID 6 (S): CA 58.675 58.675 57.698 0.977 RESID 6 (S): CB 63.822 63.822 64.830 -1.008 RESID 7 (G): N 110.458 110.458 108.846 1.612 RESID 7 (G): C 173.853 173.853 172.920 0.933 RESID 7 (G): CA 45.347 45.347 44.657 0.690 RESID 7 (G): H 8.394 8.394 8.653 -0.259 RESID 8 (N): N 119.020 119.020 117.292 1.728 RESID 8 (N): HA 4.757 4.757 4.900 -0.143 RESID 8 (N): C 175.389 175.389 174.082 1.307 RESID 8 (N): CA 53.231 53.231 52.627 0.604 RESID 8 (N): CB 38.959 38.959 40.873 -1.915 RESID 8 (N): H 8.308 8.308 8.512 -0.204 RESID 9 (V): N 120.281 120.281 121.217 -0.936 RESID 9 (V): HA 4.115 4.115 4.316 -0.201 RESID 9 (V): C 175.980 175.980 175.224 0.756 RESID 9 (V): CA 62.468 62.468 61.796 0.672 RESID 9 (V): CB 32.712 32.712 33.127 -0.415 RESID 9 (V): H 8.173 8.173 8.307 -0.134 RESID 10 (D): N 123.840 123.840 124.047 -0.207 RESID 10 (D): HA 4.624 4.624 4.978 -0.354 RESID 10 (D): C 176.599 176.599 175.094 1.505 RESID 10 (D): CA 54.390 54.390 53.611 0.779 RESID 10 (D): CB 41.343 41.343 42.365 -1.022 RESID 10 (D): H 8.418 8.418 8.386 0.032 RESID 11 (S): N 117.003 117.003 115.033 1.970 RESID 11 (S): HA 4.395 4.395 4.771 -0.376 RESID 11 (S): C 174.834 174.834 172.890 1.944 RESID 11 (S): CA 58.886 58.886 57.535 1.351 RESID 11 (S): CB 63.740 63.740 65.231 -1.491 RESID 11 (S): H 8.312 8.312 8.554 -0.242 RESID 12 (N): N 120.512 120.512 118.130 2.382 RESID 12 (N): HA 4.685 4.685 5.468 -0.783 RESID 12 (N): C 175.646 175.646 173.534 2.112 RESID 12 (N): CA 53.793 53.793 52.625 1.168 RESID 12 (N): CB 38.630 38.630 40.697 -2.067 RESID 12 (N): H 8.511 8.511 9.028 -0.517 RESID 13 (Q): N 120.057 120.057 118.379 1.678 RESID 13 (Q): HA 4.238 4.238 4.562 -0.324 RESID 13 (Q): C 175.988 175.988 174.118 1.870 RESID 13 (Q): CA 56.447 56.447 54.983 1.464 RESID 13 (Q): CB 29.137 29.137 30.642 -1.505 RESID 13 (Q): H 8.258 8.258 9.048 -0.790 RESID 14 (N): N 119.323 119.323 119.025 0.298 RESID 14 (N): HA 4.685 4.685 5.129 -0.444 RESID 14 (N): C 175.552 175.552 173.831 1.721 RESID 14 (N): CA 53.565 53.565 52.728 0.837 RESID 14 (N): CB 38.763 38.763 40.622 -1.859 RESID 14 (N): H 8.377 8.377 8.819 -0.442 RESID 15 (K): N 121.938 121.938 118.928 3.010 RESID 15 (K): HA 4.214 4.214 4.563 -0.349 RESID 15 (K): C 176.933 176.933 174.675 2.258 RESID 15 (K): CA 57.235 57.235 55.619 1.616 RESID 15 (K): CB 32.753 32.753 33.991 -1.238 RESID 15 (K): H 8.224 8.224 8.410 -0.186 RESID 16 (A): N 123.956 123.956 122.046 1.910 RESID 16 (A): HA 4.274 4.274 4.649 -0.375 RESID 16 (A): C 178.593 178.593 176.700 1.893 RESID 16 (A): CA 53.442 53.442 51.505 1.937 RESID 16 (A): CB 18.863 18.863 20.436 -1.573 RESID 16 (A): H 8.292 8.292 8.245 0.047 RESID 17 (S): N 114.462 114.462 115.993 -1.531 RESID 17 (S): HA 4.365 4.365 4.622 -0.257 RESID 17 (S): C 175.370 175.370 173.744 1.626 RESID 17 (S): CA 59.077 59.077 57.788 1.288 RESID 17 (S): CB 63.383 63.383 63.007 0.376 RESID 17 (S): H 8.200 8.200 8.455 -0.255 RESID 18 (M): N 121.999 121.999 124.851 -2.852 RESID 18 (M): HA 4.429 4.429 4.491 -0.062 RESID 18 (M): C 176.829 176.829 175.026 1.803 RESID 18 (M): CA 56.357 56.357 55.805 0.552 RESID 18 (M): CB 32.630 32.630 33.038 -0.408 RESID 18 (M): H 8.214 8.214 8.741 -0.527 RESID 19 (L): N 122.083 122.083 126.103 -4.020 RESID 19 (L): HA 4.256 4.256 4.793 -0.537 RESID 19 (L): C 177.774 177.774 174.723 3.051 RESID 19 (L): CA 56.111 56.111 54.471 1.640 RESID 19 (L): CB 42.041 42.041 45.069 -3.028 RESID 19 (L): H 8.076 8.076 8.830 -0.754 RESID 20 (Q): N 120.123 120.123 123.363 -3.240 RESID 20 (Q): HA 4.207 4.207 5.310 -1.103 RESID 20 (Q): C 176.166 176.166 173.637 2.529 RESID 20 (Q): CA 56.409 56.409 55.356 1.053 RESID 20 (Q): CB 29.196 29.196 31.408 -2.212 RESID 20 (Q): H 8.174 8.174 8.972 -0.798 RESID 21 (A): N 124.216 124.216 122.329 1.887 RESID 21 (A): HA 4.254 4.254 4.772 -0.518 RESID 21 (A): C 178.034 178.034 175.900 2.134 RESID 21 (A): CA 53.126 53.126 52.239 0.887 RESID 21 (A): CB 19.071 19.071 20.830 -1.759 RESID 21 (A): H 8.151 8.151 8.542 -0.391 RESID 22 (R): N 119.591 119.591 119.557 0.034 RESID 22 (R): HA 4.308 4.308 4.652 -0.344 RESID 22 (R): C 176.750 176.750 174.599 2.151 RESID 22 (R): CA 56.427 56.427 55.940 0.487 RESID 22 (R): CB 30.616 30.616 32.499 -1.883 RESID 22 (R): H 8.147 8.147 8.540 -0.393 RESID 23 (L): N 122.553 122.553 123.356 -0.803 RESID 23 (L): HA 4.274 4.274 4.669 -0.395 RESID 23 (L): C 177.547 177.547 175.590 1.957 RESID 23 (L): CA 55.690 55.690 55.259 0.431 RESID 23 (L): CB 42.082 42.082 43.423 -1.341 RESID 23 (L): H 8.220 8.220 8.633 -0.413 RESID 24 (N): N 118.666 118.666 120.594 -1.928 RESID 24 (N): HA 4.673 4.673 5.069 -0.396 RESID 24 (N): C 175.246 175.246 173.543 1.703 RESID 24 (N): CA 53.565 53.565 52.344 1.221 RESID 24 (N): CB 38.836 38.836 40.858 -2.022 RESID 24 (N): H 8.351 8.351 8.434 -0.083 RESID 25 (D): N 120.897 120.897 119.629 1.268 RESID 25 (D): HA 4.576 4.576 4.952 -0.376 RESID 25 (D): C 176.732 176.732 174.203 2.529 RESID 25 (D): CA 54.706 54.706 53.839 0.867 RESID 25 (D): CB 41.219 41.219 42.647 -1.428 RESID 25 (D): H 8.234 8.234 8.820 -0.586 RESID 26 (E): N 121.168 121.168 120.528 0.640 RESID 26 (E): HA 4.214 4.214 5.008 -0.794 RESID 26 (E): C 176.857 176.857 174.838 2.019 RESID 26 (E): CA 57.247 57.247 55.148 2.099 RESID 26 (E): CB 29.959 29.959 31.212 -1.252 RESID 26 (E): H 8.368 8.368 8.641 -0.273 RESID 27 (A): N 124.100 124.100 124.040 0.060 RESID 27 (A): HA 4.317 4.317 5.136 -0.819 RESID 27 (A): C 178.520 178.520 177.578 0.942 RESID 27 (A): CA 52.986 52.986 52.081 0.905 RESID 27 (A): CB 18.945 18.945 19.783 -0.838 RESID 27 (A): H 8.289 8.289 8.973 -0.685 RESID 28 (G): N 107.844 107.844 106.434 1.410 RESID 28 (G): C 175.019 175.019 174.487 0.532 RESID 28 (G): CA 45.628 45.628 45.144 0.484 RESID 28 (G): H 8.315 8.315 9.426 -1.111 RESID 29 (G): N 108.754 108.754 111.453 -2.699 RESID 29 (G): C 174.659 174.659 174.983 -0.324 RESID 29 (G): CA 45.487 45.487 45.257 0.230 RESID 29 (G): H 8.266 8.266 8.152 0.114 RESID 30 (T): N 114.068 114.068 112.994 1.074 RESID 30 (T): HA 4.301 4.301 4.188 0.113 RESID 30 (T): C 174.789 174.789 175.022 -0.233 RESID 30 (T): CA 62.327 62.327 61.519 0.808 RESID 30 (T): CB 69.553 69.553 70.025 -0.472 RESID 30 (T): H 8.111 8.111 7.626 0.485 RESID 31 (R): N 123.536 123.536 122.334 1.202 RESID 31 (R): HA 4.299 4.299 4.441 -0.142 RESID 31 (R): C 176.125 176.125 175.538 0.587 RESID 31 (R): CA 56.462 56.462 55.889 0.573 RESID 31 (R): CB 30.657 30.657 29.452 1.205 RESID 31 (R): H 8.343 8.343 8.573 -0.230 RESID 32 (L): N 122.865 122.865 126.655 -3.790 RESID 32 (L): HA 4.319 4.319 4.551 -0.232 RESID 32 (L): C 177.036 177.036 176.138 0.898 RESID 32 (L): CA 55.233 55.233 54.144 1.089 RESID 32 (L): CB 42.264 42.264 42.175 0.089 RESID 32 (L): H 8.203 8.203 8.294 -0.091 RESID 33 (L): N 123.054 123.054 124.626 -1.572 RESID 33 (L): HA 4.336 4.336 4.697 -0.361 RESID 33 (L): C 177.022 177.022 176.537 0.485 RESID 33 (L): CA 55.069 55.069 54.581 0.488 RESID 33 (L): CB 42.288 42.288 43.030 -0.742 RESID 33 (L): H 8.150 8.150 8.415 -0.265 RESID 34 (R): N 122.226 122.226 121.941 0.285 RESID 34 (R): HA 4.337 4.337 4.605 -0.268 RESID 34 (R): C 175.950 175.950 175.064 0.886 RESID 34 (R): CA 55.918 55.918 55.009 0.909 RESID 34 (R): CB 30.781 30.781 31.865 -1.084 RESID 34 (R): H 8.248 8.248 8.412 -0.164 RESID 35 (V): N 121.294 121.294 123.589 -2.295 RESID 35 (V): HA 4.041 4.041 3.878 0.163 RESID 35 (V): C 175.709 175.709 174.924 0.785 RESID 35 (V): CA 62.240 62.240 61.785 0.455 RESID 35 (V): CB 32.753 32.753 32.587 0.166 RESID 35 (V): H 8.107 8.107 8.201 -0.094 RESID 36 (H): N 123.522 123.522 123.283 0.239 RESID 36 (H): HA 4.598 4.598 4.246 0.352 RESID 36 (H): C 174.825 174.825 173.909 0.916 RESID 36 (H): CA 56.111 56.111 56.528 -0.417 RESID 36 (H): CB 30.944 30.944 28.913 2.031 RESID 36 (H): H 8.410 8.410 8.269 0.141 RESID 37 (H): HA 4.600 4.600 4.622 -0.022 RESID 37 (H): C 175.173 175.173 174.006 1.167 RESID 37 (H): CA 56.217 56.217 54.653 1.564 RESID 37 (H): CB 31.027 31.027 32.515 -1.488 RESID 38 (E): N 122.826 122.826 121.729 1.097 RESID 38 (E): HA 4.255 4.255 3.966 0.289 RESID 38 (E): C 176.483 176.483 177.945 -1.462 RESID 38 (E): CA 56.919 56.919 59.215 -2.296 RESID 38 (E): CB 30.328 30.328 30.156 0.172 RESID 38 (E): H 8.569 8.569 8.862 -0.293 RESID 39 (S): N 116.398 116.398 113.804 2.594 RESID 39 (S): HA 4.454 4.454 4.159 0.295 RESID 39 (S): C 174.497 174.497 175.022 -0.525 RESID 39 (S): CA 58.552 58.552 60.573 -2.021 RESID 39 (S): CB 64.028 64.028 63.136 0.892 RESID 39 (S): H 8.444 8.444 7.998 0.446 RESID 40 (D): N 122.831 122.831 122.670 0.161 RESID 40 (D): HA 4.672 4.672 4.590 0.082 RESID 40 (D): C 176.783 176.783 174.839 1.944 RESID 40 (D): CA 54.759 54.759 55.556 -0.797 RESID 40 (D): CB 41.014 41.014 40.058 0.956 RESID 40 (D): H 8.469 8.469 8.515 -0.046 RESID 41 (T): N 113.679 113.679 117.880 -4.201 RESID 41 (T): HA 4.181 4.181 4.500 -0.319 RESID 41 (T): C 175.314 175.314 173.608 1.706 RESID 41 (T): CA 62.819 62.819 61.235 1.584 RESID 41 (T): CB 69.576 69.576 70.750 -1.174 RESID 41 (T): H 8.066 8.066 7.840 0.226 RESID 42 (E): N 122.776 122.776 126.675 -3.899 RESID 42 (E): HA 4.208 4.208 4.123 0.085 RESID 42 (E): C 177.129 177.129 175.999 1.130 RESID 42 (E): CA 57.322 57.322 57.144 0.178 RESID 42 (E): CB 30.000 30.000 29.688 0.312 RESID 42 (E): H 8.343 8.343 8.615 -0.272 RESID 43 (E): N 121.898 121.898 125.614 -3.716 RESID 43 (E): HA 4.211 4.211 4.501 -0.290 RESID 43 (E): C 177.313 177.313 176.426 0.887 RESID 43 (E): CA 57.453 57.453 57.146 0.307 RESID 43 (E): CB 29.959 29.959 30.618 -0.659 RESID 43 (E): H 8.397 8.397 8.516 -0.119 RESID 44 (R): N 121.336 121.336 120.631 0.705 RESID 44 (R): HA 4.226 4.226 4.018 0.208 RESID 44 (R): C 178.048 178.048 177.606 0.442 RESID 44 (R): CA 57.779 57.779 57.945 -0.166 RESID 44 (R): CB 30.366 30.366 30.432 -0.066 RESID 44 (R): H 8.401 8.401 8.446 -0.045 RESID 45 (G): N 109.098 109.098 114.717 -5.619 RESID 45 (G): C 175.522 175.522 175.351 0.171 RESID 45 (G): CA 46.400 46.400 46.416 -0.016 RESID 45 (G): H 8.536 8.536 8.734 -0.198 RESID 46 (F): N 121.592 121.592 123.409 -1.817 RESID 46 (F): HA 4.417 4.417 4.281 0.136 RESID 46 (F): C 177.561 177.561 176.301 1.260 RESID 46 (F): CA 60.080 60.080 61.276 -1.196 RESID 46 (F): CB 38.911 38.911 39.267 -0.356 RESID 46 (F): H 8.071 8.071 7.891 0.180 RESID 47 (L): N 121.344 121.344 119.088 2.256 RESID 47 (L): HA 4.042 4.042 3.480 0.562 RESID 47 (L): C 179.621 179.621 178.605 1.016 RESID 47 (L): CA 57.460 57.460 58.157 -0.698 RESID 47 (L): CB 41.637 41.637 41.501 0.136 RESID 47 (L): H 8.215 8.215 8.260 -0.045 RESID 48 (E): N 121.986 121.986 118.531 3.455 RESID 48 (E): HA 3.988 3.988 3.692 0.296 RESID 48 (E): C 177.573 177.573 178.176 -0.603 RESID 48 (E): CA 59.307 59.307 59.475 -0.168 RESID 48 (E): CB 29.648 29.648 29.052 0.596 RESID 48 (E): H 8.225 8.225 8.394 -0.169 RESID 49 (K): N 118.759 118.759 118.200 0.559 RESID 49 (K): HA 3.243 3.243 3.095 0.148 RESID 49 (K): C 177.659 177.659 178.097 -0.438 RESID 49 (K): CA 59.886 59.886 59.710 0.176 RESID 49 (K): CB 32.302 32.302 32.111 0.191 RESID 49 (K): H 7.790 7.790 7.536 0.254 RESID 50 (A): N 120.023 120.023 120.781 -0.758 RESID 50 (A): HA 3.959 3.959 3.830 0.129 RESID 50 (A): C 180.486 180.486 179.322 1.164 RESID 50 (A): CA 54.882 54.882 54.769 0.113 RESID 50 (A): CB 17.877 17.877 17.611 0.266 RESID 50 (A): H 7.798 7.798 7.072 0.726 RESID 51 (A): N 121.955 121.955 120.969 0.986 RESID 51 (A): HA 4.113 4.113 3.898 0.215 RESID 51 (A): C 180.762 180.762 179.725 1.037 RESID 51 (A): CA 55.111 55.111 55.175 -0.064 RESID 51 (A): CB 18.041 18.041 18.078 -0.037 RESID 51 (A): H 7.809 7.809 7.519 0.290 RESID 52 (V): N 120.415 120.415 118.325 2.090 RESID 52 (V): HA 3.650 3.650 3.769 -0.119 RESID 52 (V): C 178.567 178.567 178.515 0.052 RESID 52 (V): CA 67.227 67.227 66.043 1.183 RESID 52 (V): CB 31.110 31.110 30.142 0.968 RESID 52 (V): H 7.944 7.944 7.653 0.291 RESID 53 (K): N 119.231 119.231 119.857 -0.626 RESID 53 (K): HA 3.564 3.564 3.712 -0.148 RESID 53 (K): C 178.546 178.546 179.035 -0.489 RESID 53 (K): CA 60.720 60.720 59.060 1.660 RESID 53 (K): CB 32.251 32.251 31.882 0.369 RESID 53 (K): H 8.132 8.132 8.124 0.008 RESID 54 (K): N 119.514 119.514 119.778 -0.264 RESID 54 (K): HA 3.993 3.993 3.934 0.059 RESID 54 (K): C 179.987 179.987 179.164 0.823 RESID 54 (K): CA 60.237 60.237 59.375 0.862 RESID 54 (K): CB 32.483 32.483 31.979 0.504 RESID 54 (K): H 7.956 7.956 8.409 -0.453 RESID 55 (M): N 119.732 119.732 116.700 3.032 RESID 55 (M): HA 4.251 4.251 4.029 0.222 RESID 55 (M): C 177.536 177.536 178.352 -0.816 RESID 55 (M): CA 58.396 58.396 58.232 0.164 RESID 55 (M): CB 34.228 34.228 31.555 2.673 RESID 55 (M): H 7.816 7.816 8.197 -0.381 RESID 56 (A): N 122.295 122.295 122.261 0.034 RESID 56 (A): HA 4.152 4.152 4.089 0.063 RESID 56 (A): C 179.615 179.615 179.521 0.094 RESID 56 (A): CA 55.338 55.338 55.302 0.036 RESID 56 (A): CB 19.106 19.106 18.091 1.015 RESID 56 (A): H 8.724 8.724 7.969 0.755 RESID 57 (K): N 117.704 117.704 119.530 -1.826 RESID 57 (K): HA 4.084 4.084 3.907 0.177 RESID 57 (K): C 179.358 179.358 178.818 0.540 RESID 57 (K): CA 59.974 59.974 59.745 0.229 RESID 57 (K): CB 32.501 32.501 32.182 0.319 RESID 57 (K): H 8.444 8.444 7.748 0.696 RESID 58 (A): N 122.736 122.736 120.889 1.847 RESID 58 (A): HA 4.171 4.171 3.995 0.176 RESID 58 (A): C 180.708 180.708 179.457 1.251 RESID 58 (A): CA 55.111 55.111 55.127 -0.016 RESID 58 (A): CB 17.548 17.548 18.214 -0.666 RESID 58 (A): H 7.701 7.701 7.487 0.214 RESID 59 (I): N 117.672 117.672 119.256 -1.584 RESID 59 (I): HA 3.673 3.673 3.896 -0.223 RESID 59 (I): C 177.728 177.728 178.631 -0.903 RESID 59 (I): CA 63.978 63.978 64.608 -0.630 RESID 59 (I): CB 37.813 37.813 37.944 -0.131 RESID 59 (I): H 7.547 7.547 7.293 0.254 RESID 60 (M): N 117.653 117.653 116.759 0.894 RESID 60 (M): HA 4.098 4.098 4.072 0.026 RESID 60 (M): C 178.085 178.085 178.237 -0.152 RESID 60 (M): CA 58.060 58.060 58.312 -0.252 RESID 60 (M): CB 32.178 32.178 31.844 0.334 RESID 60 (M): H 7.718 7.718 8.380 -0.662 RESID 61 (A): N 118.874 118.874 120.789 -1.915 RESID 61 (A): HA 4.274 4.274 4.314 -0.040 RESID 61 (A): C 177.758 177.758 177.887 -0.129 RESID 61 (A): CA 53.442 53.442 52.788 0.653 RESID 61 (A): CB 19.068 19.068 19.733 -0.665 RESID 61 (A): H 7.513 7.513 7.512 0.001 RESID 62 (D): N 115.735 115.735 119.182 -3.447 RESID 62 (D): HA 4.933 4.933 5.067 -0.134 RESID 62 (D): C 172.960 172.960 174.982 -2.022 RESID 62 (D): CA 51.124 51.124 51.846 -0.722 RESID 62 (D): CB 41.384 41.384 41.871 -0.487 RESID 62 (D): H 7.615 7.615 8.452 -0.837 RESID 63 (P): HA 4.446 4.446 4.341 0.105 RESID 63 (P): C 179.157 179.157 177.691 1.466 RESID 63 (P): CA 64.399 64.399 64.655 -0.256 RESID 63 (P): CB 32.260 32.260 32.336 -0.076 RESID 64 (N): N 115.566 115.566 116.193 -0.627 RESID 64 (N): HA 4.552 4.552 4.470 0.082 RESID 64 (N): C 176.867 176.867 176.974 -0.107 RESID 64 (N): CA 55.321 55.321 55.410 -0.089 RESID 64 (N): CB 37.901 37.901 37.175 0.726 RESID 64 (N): H 8.094 8.094 8.656 -0.562 RESID 65 (K): N 118.691 118.691 120.408 -1.717 RESID 65 (K): HA 4.178 4.178 4.037 0.141 RESID 65 (K): C 175.844 175.844 178.076 -2.232 RESID 65 (K): CA 56.234 56.234 58.122 -1.888 RESID 65 (K): CB 32.877 32.877 31.967 0.910 RESID 65 (K): H 8.185 8.185 7.421 0.764 RESID 66 (A): N 120.147 120.147 121.731 -1.584 RESID 66 (A): HA 3.042 3.042 3.297 -0.255 RESID 66 (A): C 176.697 176.697 178.456 -1.759 RESID 66 (A): CA 55.812 55.812 55.697 0.115 RESID 66 (A): CB 18.234 18.234 17.861 0.373 RESID 66 (A): H 7.233 7.233 7.820 -0.587 RESID 67 (D): N 114.524 114.524 117.795 -3.271 RESID 67 (D): HA 4.173 4.173 4.356 -0.183 RESID 67 (D): C 178.071 178.071 178.007 0.064 RESID 67 (D): CA 58.368 58.368 58.731 -0.363 RESID 67 (D): CB 40.644 40.644 40.635 0.009 RESID 67 (D): H 8.114 8.114 8.540 -0.426 RESID 68 (E): N 117.486 117.486 118.943 -1.457 RESID 68 (E): HA 3.893 3.893 3.976 -0.083 RESID 68 (E): C 178.885 178.885 178.681 0.204 RESID 68 (E): CA 58.745 58.745 59.266 -0.521 RESID 68 (E): CB 29.661 29.661 29.407 0.254 RESID 68 (E): H 7.846 7.846 7.649 0.197 RESID 69 (V): N 120.957 120.957 119.932 1.025 RESID 69 (V): HA 3.046 3.046 3.185 -0.139 RESID 69 (V): C 176.618 176.618 178.032 -1.414 RESID 69 (V): CA 66.453 66.453 65.722 0.731 RESID 69 (V): CB 31.039 31.039 30.364 0.675 RESID 69 (V): H 7.325 7.325 8.173 -0.848 RESID 70 (Y): N 117.638 117.638 118.006 -0.368 RESID 70 (Y): HA 4.175 4.175 3.960 0.215 RESID 70 (Y): C 178.493 178.493 178.095 0.398 RESID 70 (Y): CA 57.481 57.481 61.151 -3.670 RESID 70 (Y): CB 33.863 33.863 36.497 -2.634 RESID 70 (Y): H 8.483 8.483 7.979 0.504 RESID 71 (K): N 117.283 117.283 117.387 -0.104 RESID 71 (K): HA 4.214 4.214 4.158 0.056 RESID 71 (K): C 178.790 178.790 179.335 -0.545 RESID 71 (K): CA 59.793 59.793 59.441 0.351 RESID 71 (K): CB 32.507 32.507 32.080 0.428 RESID 71 (K): H 7.754 7.754 7.597 0.157 RESID 72 (K): N 120.053 120.053 120.302 -0.249 RESID 72 (K): HA 4.141 4.141 4.008 0.133 RESID 72 (K): C 180.399 180.399 178.957 1.442 RESID 72 (K): CA 59.728 59.728 59.495 0.233 RESID 72 (K): CB 32.014 32.014 32.162 -0.148 RESID 72 (K): H 7.386 7.386 7.813 -0.427 RESID 73 (W): N 121.910 121.910 120.093 1.817 RESID 73 (W): HA 4.513 4.513 4.373 0.140 RESID 73 (W): C 177.981 177.981 178.777 -0.796 RESID 73 (W): CA 57.915 57.915 59.641 -1.726 RESID 73 (W): CB 29.562 29.562 28.577 0.985 RESID 73 (W): H 8.659 8.659 8.221 0.438 RESID 74 (A): N 123.471 123.471 120.637 2.834 RESID 74 (A): HA 4.492 4.492 4.297 0.195 RESID 74 (A): C 182.881 182.881 179.846 3.035 RESID 74 (A): CA 55.349 55.349 55.093 0.256 RESID 74 (A): CB 18.392 18.392 18.580 -0.188 RESID 74 (A): H 9.137 9.137 8.274 0.863 RESID 75 (D): N 121.896 121.896 117.411 4.485 RESID 75 (D): HA 4.464 4.464 4.457 0.007 RESID 75 (D): C 178.714 178.714 178.299 0.415 RESID 75 (D): CA 57.094 57.094 56.199 0.895 RESID 75 (D): CB 40.585 40.585 40.638 -0.053 RESID 75 (D): H 8.804 8.804 7.840 0.964 RESID 76 (K): N 118.966 118.966 117.382 1.584 RESID 76 (K): HA 4.029 4.029 4.048 -0.019 RESID 76 (K): C 176.868 176.868 178.026 -1.158 RESID 76 (K): CA 56.497 56.497 57.152 -0.655 RESID 76 (K): CB 31.685 31.685 32.935 -1.250 RESID 76 (K): H 7.630 7.630 8.337 -0.707 RESID 77 (G): N 107.310 107.310 106.484 0.826 RESID 77 (G): C 175.407 175.407 173.982 1.425 RESID 77 (G): CA 45.189 45.189 44.697 0.492 RESID 77 (G): H 7.901 7.901 7.612 0.289 RESID 78 (Y): N 117.917 117.917 119.714 -1.797 RESID 78 (Y): HA 5.292 5.292 5.095 0.197 RESID 78 (Y): C 178.422 178.422 175.158 3.264 RESID 78 (Y): CA 55.545 55.545 55.768 -0.223 RESID 78 (Y): CB 36.781 36.781 41.270 -4.489 RESID 78 (Y): H 7.506 7.506 7.677 -0.171 RESID 79 (T): N 119.420 119.420 111.733 7.687 RESID 79 (T): HA 4.518 4.518 4.820 -0.302 RESID 79 (T): C 175.648 175.648 175.138 0.510 RESID 79 (T): CA 60.027 60.027 60.023 0.004 RESID 79 (T): CB 71.622 71.622 70.237 1.385 RESID 79 (T): H 8.957 8.957 8.254 0.703 RESID 80 (L): N 119.655 119.655 123.316 -3.661 RESID 80 (L): HA 4.180 4.180 4.070 0.110 RESID 80 (L): C 180.085 180.085 178.414 1.671 RESID 80 (L): CA 58.913 58.913 58.679 0.234 RESID 80 (L): CB 39.653 39.653 41.797 -2.144 RESID 80 (L): H 9.005 9.005 8.869 0.136 RESID 81 (T): N 115.259 115.259 112.978 2.281 RESID 81 (T): HA 3.939 3.939 3.963 -0.024 RESID 81 (T): C 177.000 177.000 176.827 0.173 RESID 81 (T): CA 66.349 66.349 66.678 -0.329 RESID 81 (T): CB 68.591 68.591 68.471 0.121 RESID 81 (T): H 8.135 8.135 8.122 0.013 RESID 82 (Q): N 121.304 121.304 120.032 1.272 RESID 82 (Q): HA 3.653 3.653 3.723 -0.070 RESID 82 (Q): C 178.354 178.354 177.860 0.494 RESID 82 (Q): CA 58.640 58.640 57.951 0.689 RESID 82 (Q): CB 28.914 28.914 27.786 1.128 RESID 82 (Q): H 7.641 7.641 7.620 0.021 RESID 83 (M): N 117.464 117.464 119.547 -2.083 RESID 83 (M): HA 4.425 4.425 3.868 0.557 RESID 83 (M): C 177.906 177.906 177.960 -0.054 RESID 83 (M): CA 55.462 55.462 57.971 -2.509 RESID 83 (M): CB 29.014 29.014 32.043 -3.029 RESID 83 (M): H 8.665 8.665 8.422 0.243 RESID 84 (S): N 114.879 114.879 115.137 -0.258 RESID 84 (S): HA 3.689 3.689 3.908 -0.219 RESID 84 (S): C 176.666 176.666 175.958 0.708 RESID 84 (S): CA 61.347 61.347 61.255 0.092 RESID 84 (S): CB 62.356 62.356 62.787 -0.431 RESID 84 (S): H 8.607 8.607 8.172 0.435 RESID 85 (N): N 117.904 117.904 118.296 -0.392 RESID 85 (N): HA 4.415 4.415 4.365 0.050 RESID 85 (N): C 177.997 177.997 177.857 0.140 RESID 85 (N): CA 55.953 55.953 55.544 0.409 RESID 85 (N): CB 38.260 38.260 38.132 0.128 RESID 85 (N): H 7.204 7.204 7.531 -0.327 RESID 86 (F): N 118.316 118.316 118.262 0.054 RESID 86 (F): HA 4.428 4.428 4.225 0.203 RESID 86 (F): C 177.478 177.478 176.519 0.959 RESID 86 (F): CA 58.394 58.394 60.056 -1.662 RESID 86 (F): CB 38.835 38.835 38.917 -0.082 RESID 86 (F): H 8.367 8.367 7.476 0.891 RESID 87 (L): N 112.533 112.533 116.823 -4.290 RESID 87 (L): HA 4.100 4.100 4.323 -0.223 RESID 87 (L): C 176.474 176.474 176.864 -0.390 RESID 87 (L): CA 54.549 54.549 53.803 0.745 RESID 87 (L): CB 41.371 41.371 40.870 0.500 RESID 87 (L): H 7.778 7.778 7.715 0.063 RESID 88 (K): N 119.798 119.798 119.860 -0.062 RESID 88 (K): HA 4.248 4.248 4.222 0.026 RESID 88 (K): C 176.594 176.594 176.001 0.593 RESID 88 (K): CA 57.674 57.674 55.446 2.228 RESID 88 (K): CB 32.671 32.671 30.489 2.182 RESID 88 (K): H 7.328 7.328 7.660 -0.332 RESID 89 (S): N 117.937 117.937 117.370 0.567 RESID 89 (S): HA 4.785 4.785 4.388 0.397 RESID 89 (S): CA 57.375 57.375 57.771 -0.396 RESID 89 (S): CB 64.838 64.838 62.347 2.491 RESID 89 (S): H 8.197 8.197 7.954 0.243 RESID 90 (K): HA 4.154 4.154 4.051 0.103 RESID 90 (K): C 177.472 177.472 175.463 2.009 RESID 90 (K): CA 58.394 58.394 57.708 0.686 RESID 90 (K): CB 31.767 31.767 31.870 -0.103 RESID 90 (K): H 7.981 7.981 8.239 -0.258 RESID 91 (T): N 113.435 113.435 120.491 -7.056 RESID 91 (T): HA 4.342 4.342 4.425 -0.083 RESID 91 (T): C 174.236 174.236 174.661 -0.425 RESID 91 (T): CA 61.203 61.203 61.769 -0.566 RESID 91 (T): CB 69.254 69.254 70.630 -1.376 RESID 91 (T): H 7.942 7.942 7.515 0.427 RESID 92 (A): N 129.685 129.685 127.104 2.581 RESID 92 (A): HA 4.178 4.178 4.094 0.084 RESID 92 (A): C 178.710 178.710 176.943 1.767 RESID 92 (A): CA 53.583 53.583 54.161 -0.578 RESID 92 (A): CB 18.081 18.081 19.005 -0.923 RESID 92 (A): H 8.603 8.603 8.697 -0.094 RESID 93 (G): N 109.919 109.919 105.526 4.393 RESID 93 (G): C 176.310 176.310 172.761 3.549 RESID 93 (G): CA 45.505 45.505 44.953 0.552 RESID 93 (G): H 8.823 8.823 7.777 1.046 RESID 94 (K): N 120.949 120.949 124.658 -3.709 RESID 94 (K): HA 3.792 3.792 4.391 -0.599 RESID 94 (K): C 177.630 177.630 175.977 1.653 RESID 94 (K): CA 59.606 59.606 55.652 3.954 RESID 94 (K): CB 33.246 33.246 34.565 -1.319 RESID 94 (K): H 7.501 7.501 8.114 -0.613 RESID 95 (Y): N 113.034 113.034 119.615 -6.581 RESID 95 (Y): HA 5.047 5.047 4.223 0.824 RESID 95 (Y): C 176.649 176.649 175.889 0.760 RESID 95 (Y): CA 56.936 56.936 58.788 -1.852 RESID 95 (Y): CB 39.000 39.000 35.873 3.127 RESID 95 (Y): H 8.670 8.670 8.932 -0.262 RESID 96 (D): N 123.097 123.097 119.442 3.655 RESID 96 (D): HA 4.329 4.329 4.480 -0.151 RESID 96 (D): C 178.087 178.087 178.380 -0.293 RESID 96 (D): CA 58.619 58.619 57.199 1.420 RESID 96 (D): CB 39.570 39.570 40.651 -1.081 RESID 96 (D): H 7.756 7.756 8.593 -0.837 RESID 97 (R): N 118.384 118.384 119.603 -1.219 RESID 97 (R): HA 4.262 4.262 4.197 0.065 RESID 97 (R): C 179.927 179.927 178.631 1.296 RESID 97 (R): CA 59.746 59.746 59.365 0.381 RESID 97 (R): CB 29.794 29.794 29.991 -0.197 RESID 97 (R): H 8.897 8.897 8.570 0.327 RESID 98 (V): N 119.642 119.642 119.290 0.352 RESID 98 (V): HA 3.938 3.938 4.038 -0.100 RESID 98 (V): C 179.630 179.630 178.544 1.086 RESID 98 (V): CA 65.804 65.804 65.597 0.207 RESID 98 (V): CB 32.054 32.054 31.429 0.625 RESID 98 (V): H 7.578 7.578 8.229 -0.651 RESID 99 (Y): N 122.432 122.432 120.905 1.527 RESID 99 (Y): HA 3.934 3.934 4.126 -0.192 RESID 99 (Y): C 176.400 176.400 177.486 -1.086 RESID 99 (Y): CA 62.906 62.906 62.104 0.802 RESID 99 (Y): CB 38.322 38.322 38.544 -0.222 RESID 99 (Y): H 8.635 8.635 8.003 0.632 RESID 100 (N): N 117.211 117.211 117.778 -0.567 RESID 100 (N): HA 4.286 4.286 4.260 0.026 RESID 100 (N): C 178.488 178.488 177.727 0.761 RESID 100 (N): CA 55.856 55.856 56.516 -0.660 RESID 100 (N): CB 37.849 37.849 38.086 -0.237 RESID 100 (N): H 9.024 9.024 8.713 0.311 RESID 101 (G): N 105.413 105.413 107.868 -2.455 RESID 101 (G): C 175.833 175.833 175.489 0.344 RESID 101 (G): CA 47.032 47.032 47.152 -0.120 RESID 101 (G): H 7.908 7.908 8.237 -0.329 RESID 102 (Y): N 126.373 126.373 123.574 2.799 RESID 102 (Y): HA 3.467 3.467 3.892 -0.425 RESID 102 (Y): C 176.016 176.016 177.850 -1.834 RESID 102 (Y): CA 59.553 59.553 60.547 -0.994 RESID 102 (Y): CB 37.890 37.890 38.216 -0.326 RESID 102 (Y): H 7.581 7.581 7.549 0.032 RESID 103 (V): N 117.870 117.870 118.041 -0.171 RESID 103 (V): HA 3.142 3.142 3.188 -0.046 RESID 103 (V): C 178.786 178.786 178.047 0.739 RESID 103 (V): CA 66.577 66.577 66.837 -0.260 RESID 103 (V): CB 31.747 31.747 31.428 0.319 RESID 103 (V): H 7.510 7.510 7.522 -0.012 RESID 104 (I): N 116.770 116.770 117.950 -1.180 RESID 104 (I): HA 3.692 3.692 3.642 0.050 RESID 104 (I): C 178.703 178.703 178.591 0.112 RESID 104 (I): CA 63.837 63.837 64.436 -0.599 RESID 104 (I): CB 37.932 37.932 37.615 0.317 RESID 104 (I): H 7.056 7.056 7.264 -0.208 RESID 105 (H): N 121.324 121.324 120.131 1.193 RESID 105 (H): HA 3.952 3.952 4.094 -0.142 RESID 105 (H): C 176.974 176.974 177.939 -0.965 RESID 105 (H): CA 60.150 60.150 60.029 0.121 RESID 105 (H): CB 30.524 30.524 29.667 0.857 RESID 105 (H): H 7.864 7.864 8.187 -0.323 RESID 106 (L): N 115.126 115.126 119.029 -3.903 RESID 106 (L): HA 3.835 3.835 4.227 -0.392 RESID 106 (L): C 177.315 177.315 178.266 -0.951 RESID 106 (L): CA 55.707 55.707 57.441 -1.734 RESID 106 (L): CB 42.041 42.041 41.521 0.520 RESID 106 (L): H 7.517 7.517 8.220 -0.703 RESID 107 (D): N 119.221 119.221 119.644 -0.423 RESID 107 (D): HA 4.501 4.501 4.363 0.138 RESID 107 (D): C 175.224 175.224 176.908 -1.684 RESID 107 (D): CA 54.618 54.618 55.712 -1.093 RESID 107 (D): CB 40.765 40.765 41.109 -0.344 RESID 107 (D): H 7.512 7.512 7.783 -0.271 N HA C CA CB H RESID 7 (G): 1.612 ----- 0.933 0.690 ----- -0.259 RESID 8 (N): 1.728 -0.143 1.307 0.604 -1.915 -0.204 RESID 9 (V): -0.936 -0.201 0.756 0.672 -0.415 -0.134 RESID 10 (D): -0.207 -0.354 1.505 0.779 -1.022 0.032 RESID 11 (S): 1.970 -0.376 1.944 1.351 -1.491 -0.242 RESID 12 (N): 2.382 -0.783 2.112 1.168 -2.067 -0.517 RESID 13 (Q): 1.678 -0.324 1.870 1.464 -1.505 -0.790 RESID 14 (N): 0.298 -0.444 1.721 0.837 -1.859 -0.442 RESID 15 (K): 3.010 -0.349 2.258 1.616 -1.238 -0.186 RESID 16 (A): 1.910 -0.375 1.893 1.937 -1.573 0.047 RESID 17 (S): -1.531 -0.257 1.626 1.288 0.376 -0.255 RESID 18 (M): -2.852 -0.062 1.803 0.552 -0.408 -0.527 RESID 19 (L): -4.020 -0.537 3.051 1.640 -3.028 -0.754 RESID 20 (Q): -3.240 -1.103 2.529 1.053 -2.212 -0.798 RESID 21 (A): 1.887 -0.518 2.134 0.887 -1.759 -0.391 RESID 22 (R): 0.034 -0.344 2.151 0.487 -1.883 -0.393 RESID 23 (L): -0.803 -0.395 1.957 0.431 -1.341 -0.413 RESID 24 (N): -1.928 -0.396 1.703 1.221 -2.022 -0.083 RESID 25 (D): 1.268 -0.376 2.529 0.867 -1.428 -0.586 RESID 26 (E): 0.640 -0.794 2.019 2.099 -1.252 -0.273 RESID 27 (A): 0.060 -0.819 0.942 0.905 -0.838 -0.685 RESID 28 (G): 1.410 ----- 0.532 0.484 ----- -1.111 RESID 29 (G): -2.699 ----- -0.324 0.230 ----- 0.114 RESID 30 (T): 1.074 0.113 -0.233 0.808 -0.472 0.485 RESID 31 (R): 1.202 -0.142 0.587 0.573 1.205 -0.230 RESID 32 (L): -3.790 -0.232 0.898 1.089 0.089 -0.091 RESID 33 (L): -1.572 -0.361 0.485 0.488 -0.742 -0.265 RESID 34 (R): 0.285 -0.268 0.886 0.909 -1.084 -0.164 RESID 35 (V): -2.295 0.163 0.785 0.455 0.166 -0.094 RESID 36 (H): 0.239 0.352 0.916 -0.417 2.031 0.141 RESID 37 (H): ----- -0.022 1.167 1.564 -1.488 ----- RESID 38 (E): 1.097 0.289 -1.462 -2.296 0.172 -0.293 RESID 39 (S): 2.594 0.295 -0.525 -2.021 0.892 0.446 RESID 40 (D): 0.161 0.082 1.944 -0.797 0.956 -0.046 RESID 41 (T): -4.201 -0.319 1.706 1.584 -1.174 0.226 RESID 42 (E): -3.899 0.085 1.130 0.178 0.312 -0.272 RESID 43 (E): -3.716 -0.290 0.887 0.307 -0.659 -0.119 RESID 44 (R): 0.705 0.208 0.442 -0.166 -0.066 -0.045 RESID 45 (G): -5.619 ----- 0.171 -0.016 ----- -0.198 RESID 46 (F): -1.817 0.136 1.260 -1.196 -0.356 0.180 RESID 47 (L): 2.256 0.562 1.016 -0.698 0.136 -0.045 RESID 48 (E): 3.455 0.296 -0.603 -0.168 0.596 -0.169 RESID 49 (K): 0.559 0.148 -0.438 0.176 0.191 0.254 RESID 50 (A): -0.758 0.129 1.164 0.113 0.266 0.726 RESID 51 (A): 0.986 0.215 1.037 -0.064 -0.037 0.290 RESID 52 (V): 2.090 -0.119 0.052 1.183 0.968 0.291 RESID 53 (K): -0.626 -0.148 -0.489 1.660 0.369 0.008 RESID 54 (K): -0.264 0.059 0.823 0.862 0.504 -0.453 RESID 55 (M): 3.032 0.222 -0.816 0.164 2.673 -0.381 RESID 56 (A): 0.034 0.063 0.094 0.036 1.015 0.755 RESID 57 (K): -1.826 0.177 0.540 0.229 0.319 0.696 RESID 58 (A): 1.847 0.176 1.251 -0.016 -0.666 0.214 RESID 59 (I): -1.584 -0.223 -0.903 -0.630 -0.131 0.254 RESID 60 (M): 0.894 0.026 -0.152 -0.252 0.334 -0.662 RESID 61 (A): -1.915 -0.040 -0.129 0.653 -0.665 0.001 RESID 62 (D): -3.447 -0.134 -2.022 -0.722 -0.487 -0.837 RESID 63 (P): ----- 0.105 1.466 -0.256 -0.076 ----- RESID 64 (N): -0.627 0.082 -0.107 -0.089 0.726 -0.562 RESID 65 (K): -1.717 0.141 -2.232 -1.888 0.910 0.764 RESID 66 (A): -1.584 -0.255 -1.759 0.115 0.373 -0.587 RESID 67 (D): -3.271 -0.183 0.064 -0.363 0.009 -0.426 RESID 68 (E): -1.457 -0.083 0.204 -0.521 0.254 0.197 RESID 69 (V): 1.025 -0.139 -1.414 0.731 0.675 -0.848 RESID 70 (Y): -0.368 0.215 0.398 -3.670 -2.634 0.504 RESID 71 (K): -0.104 0.056 -0.545 0.351 0.428 0.157 RESID 72 (K): -0.249 0.133 1.442 0.233 -0.148 -0.427 RESID 73 (W): 1.817 0.140 -0.796 -1.726 0.985 0.438 RESID 74 (A): 2.834 0.195 3.035 0.256 -0.188 0.863 RESID 75 (D): 4.485 0.007 0.415 0.895 -0.053 0.964 RESID 76 (K): 1.584 -0.019 -1.158 -0.655 -1.250 -0.707 RESID 77 (G): 0.826 ----- 1.425 0.492 ----- 0.289 RESID 78 (Y): -1.797 0.197 3.264 -0.223 -4.489 -0.171 RESID 79 (T): 7.687 -0.302 0.510 0.004 1.385 0.703 RESID 80 (L): -3.661 0.110 1.671 0.234 -2.144 0.136 RESID 81 (T): 2.281 -0.024 0.173 -0.329 0.121 0.013 RESID 82 (Q): 1.272 -0.070 0.494 0.689 1.128 0.021 RESID 83 (M): -2.083 0.557 -0.054 -2.509 -3.029 0.243 RESID 84 (S): -0.258 -0.219 0.708 0.092 -0.431 0.435 RESID 85 (N): -0.392 0.050 0.140 0.409 0.128 -0.327 RESID 86 (F): 0.054 0.203 0.959 -1.662 -0.082 0.891 RESID 87 (L): -4.290 -0.223 -0.390 0.745 0.500 0.063 RESID 88 (K): -0.062 0.026 0.593 2.228 2.182 -0.332 RESID 89 (S): 0.567 0.397 ----- -0.396 2.491 0.243 RESID 90 (K): ----- 0.103 2.009 0.686 -0.103 -0.258 RESID 91 (T): -7.056 -0.083 -0.425 -0.566 -1.376 0.427 RESID 92 (A): 2.581 0.084 1.767 -0.578 -0.923 -0.094 RESID 93 (G): 4.393 ----- 3.549 0.552 ----- 1.046 RESID 94 (K): -3.709 -0.599 1.653 3.954 -1.319 -0.613 RESID 95 (Y): -6.581 0.824 0.760 -1.852 3.127 -0.262 RESID 96 (D): 3.655 -0.151 -0.293 1.420 -1.081 -0.837 RESID 97 (R): -1.219 0.065 1.296 0.381 -0.197 0.327 RESID 98 (V): 0.352 -0.100 1.086 0.207 0.625 -0.651 RESID 99 (Y): 1.527 -0.192 -1.086 0.802 -0.222 0.632 RESID 100 (N): -0.567 0.026 0.761 -0.660 -0.237 0.311 RESID 101 (G): -2.455 ----- 0.344 -0.120 ----- -0.329 RESID 102 (Y): 2.799 -0.425 -1.834 -0.994 -0.326 0.032 RESID 103 (V): -0.171 -0.046 0.739 -0.260 0.319 -0.012 RESID 104 (I): -1.180 0.050 0.112 -0.599 0.317 -0.208 RESID 105 (H): 1.193 -0.142 -0.965 0.121 0.857 -0.323 RESID 106 (L): -3.903 -0.392 -0.951 -1.734 0.520 -0.703 RESID 107 (D): -0.423 0.138 -1.684 -1.093 -0.344 -0.271 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 98 Average Difference: 0.218 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 109 Average Difference: 0.066 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 101 Average Difference: -0.670 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 102 Average Difference: -0.203 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 95 Average Difference: 0.288 +/- 1.255 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 99 Average Difference: 0.076 +/- 0.458 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.729 -0.249 RESID 6 (S): C 174.995 174.995 174.260 0.735 RESID 6 (S): CA 58.675 58.675 57.578 1.097 RESID 6 (S): CB 63.822 63.822 63.998 -0.176 RESID 7 (G): N 110.458 110.458 109.476 0.982 RESID 7 (G): C 173.853 173.853 172.929 0.924 RESID 7 (G): CA 45.347 45.347 45.341 0.006 RESID 7 (G): H 8.394 8.394 8.344 0.050 RESID 8 (N): N 119.020 119.020 120.806 -1.786 RESID 8 (N): HA 4.757 4.757 4.804 -0.047 RESID 8 (N): C 175.389 175.389 173.717 1.672 RESID 8 (N): CA 53.231 53.231 53.615 -0.385 RESID 8 (N): CB 38.959 38.959 39.755 -0.796 RESID 8 (N): H 8.308 8.308 8.270 0.038 RESID 9 (V): N 120.281 120.281 120.541 -0.260 RESID 9 (V): HA 4.115 4.115 4.318 -0.203 RESID 9 (V): C 175.980 175.980 175.199 0.781 RESID 9 (V): CA 62.468 62.468 62.892 -0.424 RESID 9 (V): CB 32.712 32.712 32.886 -0.174 RESID 9 (V): H 8.173 8.173 8.505 -0.332 RESID 10 (D): N 123.840 123.840 119.039 4.801 RESID 10 (D): HA 4.624 4.624 4.738 -0.114 RESID 10 (D): C 176.599 176.599 174.530 2.069 RESID 10 (D): CA 54.390 54.390 53.602 0.788 RESID 10 (D): CB 41.343 41.343 41.826 -0.483 RESID 10 (D): H 8.418 8.418 8.015 0.403 RESID 11 (S): N 117.003 117.003 115.256 1.747 RESID 11 (S): HA 4.395 4.395 4.522 -0.127 RESID 11 (S): C 174.834 174.834 173.721 1.113 RESID 11 (S): CA 58.886 58.886 58.406 0.480 RESID 11 (S): CB 63.740 63.740 64.995 -1.255 RESID 11 (S): H 8.312 8.312 8.451 -0.139 RESID 12 (N): N 120.512 120.512 118.465 2.047 RESID 12 (N): HA 4.685 4.685 4.404 0.281 RESID 12 (N): C 175.646 175.646 174.003 1.643 RESID 12 (N): CA 53.793 53.793 54.331 -0.538 RESID 12 (N): CB 38.630 38.630 38.381 0.249 RESID 12 (N): H 8.511 8.511 8.690 -0.179 RESID 13 (Q): N 120.057 120.057 118.871 1.186 RESID 13 (Q): HA 4.238 4.238 4.526 -0.288 RESID 13 (Q): C 175.988 175.988 174.744 1.244 RESID 13 (Q): CA 56.447 56.447 55.465 0.982 RESID 13 (Q): CB 29.137 29.137 29.488 -0.351 RESID 13 (Q): H 8.258 8.258 8.194 0.064 RESID 14 (N): N 119.323 119.323 121.287 -1.964 RESID 14 (N): HA 4.685 4.685 4.845 -0.160 RESID 14 (N): C 175.552 175.552 173.561 1.991 RESID 14 (N): CA 53.565 53.565 53.878 -0.313 RESID 14 (N): CB 38.763 38.763 39.912 -1.149 RESID 14 (N): H 8.377 8.377 8.427 -0.050 RESID 15 (K): N 121.938 121.938 120.766 1.172 RESID 15 (K): HA 4.214 4.214 5.225 -1.011 RESID 15 (K): C 176.933 176.933 174.452 2.481 RESID 15 (K): CA 57.235 57.235 55.105 2.130 RESID 15 (K): CB 32.753 32.753 35.348 -2.595 RESID 15 (K): H 8.224 8.224 8.476 -0.252 RESID 16 (A): N 123.956 123.956 123.486 0.470 RESID 16 (A): HA 4.274 4.274 4.494 -0.220 RESID 16 (A): C 178.593 178.593 176.259 2.334 RESID 16 (A): CA 53.442 53.442 51.548 1.894 RESID 16 (A): CB 18.863 18.863 20.247 -1.384 RESID 16 (A): H 8.292 8.292 8.464 -0.172 RESID 17 (S): N 114.462 114.462 120.501 -6.039 RESID 17 (S): HA 4.365 4.365 4.697 -0.332 RESID 17 (S): C 175.370 175.370 174.111 1.259 RESID 17 (S): CA 59.077 59.077 57.817 1.260 RESID 17 (S): CB 63.383 63.383 63.122 0.261 RESID 17 (S): H 8.200 8.200 8.743 -0.543 RESID 18 (M): N 121.999 121.999 122.557 -0.558 RESID 18 (M): HA 4.429 4.429 4.214 0.215 RESID 18 (M): C 176.829 176.829 175.808 1.021 RESID 18 (M): CA 56.357 56.357 56.622 -0.265 RESID 18 (M): CB 32.630 32.630 32.994 -0.364 RESID 18 (M): H 8.214 8.214 8.519 -0.305 RESID 19 (L): N 122.083 122.083 122.390 -0.307 RESID 19 (L): HA 4.256 4.256 4.723 -0.467 RESID 19 (L): C 177.774 177.774 175.312 2.462 RESID 19 (L): CA 56.111 56.111 54.864 1.247 RESID 19 (L): CB 42.041 42.041 44.830 -2.789 RESID 19 (L): H 8.076 8.076 8.623 -0.547 RESID 20 (Q): N 120.123 120.123 122.458 -2.335 RESID 20 (Q): HA 4.207 4.207 4.812 -0.605 RESID 20 (Q): C 176.166 176.166 173.952 2.214 RESID 20 (Q): CA 56.409 56.409 54.883 1.526 RESID 20 (Q): CB 29.196 29.196 31.724 -2.528 RESID 20 (Q): H 8.174 8.174 8.512 -0.338 RESID 21 (A): N 124.216 124.216 123.880 0.336 RESID 21 (A): HA 4.254 4.254 4.715 -0.461 RESID 21 (A): C 178.034 178.034 176.581 1.453 RESID 21 (A): CA 53.126 53.126 51.959 1.167 RESID 21 (A): CB 19.071 19.071 20.346 -1.275 RESID 21 (A): H 8.151 8.151 8.441 -0.290 RESID 22 (R): N 119.591 119.591 123.317 -3.726 RESID 22 (R): HA 4.308 4.308 4.554 -0.246 RESID 22 (R): C 176.750 176.750 175.401 1.349 RESID 22 (R): CA 56.427 56.427 55.836 0.591 RESID 22 (R): CB 30.616 30.616 30.113 0.503 RESID 22 (R): H 8.147 8.147 8.528 -0.381 RESID 23 (L): N 122.553 122.553 124.490 -1.937 RESID 23 (L): HA 4.274 4.274 4.776 -0.502 RESID 23 (L): C 177.547 177.547 175.877 1.670 RESID 23 (L): CA 55.690 55.690 54.705 0.985 RESID 23 (L): CB 42.082 42.082 41.238 0.844 RESID 23 (L): H 8.220 8.220 8.578 -0.358 RESID 24 (N): N 118.666 118.666 120.064 -1.398 RESID 24 (N): HA 4.673 4.673 4.722 -0.049 RESID 24 (N): C 175.246 175.246 174.093 1.153 RESID 24 (N): CA 53.565 53.565 52.811 0.754 RESID 24 (N): CB 38.836 38.836 39.798 -0.962 RESID 24 (N): H 8.351 8.351 8.272 0.079 RESID 25 (D): N 120.897 120.897 120.065 0.832 RESID 25 (D): HA 4.576 4.576 4.675 -0.099 RESID 25 (D): C 176.732 176.732 175.931 0.801 RESID 25 (D): CA 54.706 54.706 53.974 0.732 RESID 25 (D): CB 41.219 41.219 41.079 0.140 RESID 25 (D): H 8.234 8.234 8.658 -0.424 RESID 26 (E): N 121.168 121.168 121.081 0.087 RESID 26 (E): HA 4.214 4.214 4.532 -0.318 RESID 26 (E): C 176.857 176.857 174.966 1.891 RESID 26 (E): CA 57.247 57.247 55.786 1.461 RESID 26 (E): CB 29.959 29.959 29.858 0.101 RESID 26 (E): H 8.368 8.368 8.146 0.222 RESID 27 (A): N 124.100 124.100 125.493 -1.393 RESID 27 (A): HA 4.317 4.317 4.590 -0.273 RESID 27 (A): C 178.520 178.520 177.878 0.642 RESID 27 (A): CA 52.986 52.986 51.518 1.468 RESID 27 (A): CB 18.945 18.945 19.612 -0.667 RESID 27 (A): H 8.289 8.289 8.215 0.074 RESID 28 (G): N 107.844 107.844 110.609 -2.765 RESID 28 (G): C 175.019 175.019 174.795 0.224 RESID 28 (G): CA 45.628 45.628 45.061 0.567 RESID 28 (G): H 8.315 8.315 8.766 -0.451 RESID 29 (G): N 108.754 108.754 113.150 -4.396 RESID 29 (G): C 174.659 174.659 174.291 0.368 RESID 29 (G): CA 45.487 45.487 44.709 0.778 RESID 29 (G): H 8.266 8.266 7.973 0.293 RESID 30 (T): N 114.068 114.068 116.653 -2.585 RESID 30 (T): HA 4.301 4.301 4.633 -0.332 RESID 30 (T): C 174.789 174.789 175.177 -0.388 RESID 30 (T): CA 62.327 62.327 61.380 0.947 RESID 30 (T): CB 69.553 69.553 70.710 -1.157 RESID 30 (T): H 8.111 8.111 8.000 0.111 RESID 31 (R): N 123.536 123.536 123.072 0.464 RESID 31 (R): HA 4.299 4.299 4.295 0.004 RESID 31 (R): C 176.125 176.125 176.504 -0.379 RESID 31 (R): CA 56.462 56.462 56.200 0.262 RESID 31 (R): CB 30.657 30.657 30.551 0.106 RESID 31 (R): H 8.343 8.343 8.499 -0.156 RESID 32 (L): N 122.865 122.865 122.458 0.407 RESID 32 (L): HA 4.319 4.319 4.471 -0.152 RESID 32 (L): C 177.036 177.036 176.363 0.673 RESID 32 (L): CA 55.233 55.233 54.605 0.628 RESID 32 (L): CB 42.264 42.264 41.059 1.205 RESID 32 (L): H 8.203 8.203 8.480 -0.277 RESID 33 (L): N 123.054 123.054 125.285 -2.231 RESID 33 (L): HA 4.336 4.336 4.513 -0.177 RESID 33 (L): C 177.022 177.022 177.334 -0.312 RESID 33 (L): CA 55.069 55.069 54.958 0.111 RESID 33 (L): CB 42.288 42.288 43.229 -0.941 RESID 33 (L): H 8.150 8.150 8.066 0.084 RESID 34 (R): N 122.226 122.226 120.584 1.642 RESID 34 (R): HA 4.337 4.337 4.516 -0.179 RESID 34 (R): C 175.950 175.950 174.707 1.243 RESID 34 (R): CA 55.918 55.918 55.577 0.341 RESID 34 (R): CB 30.781 30.781 30.502 0.279 RESID 34 (R): H 8.248 8.248 8.453 -0.205 RESID 35 (V): N 121.294 121.294 119.962 1.332 RESID 35 (V): HA 4.041 4.041 4.162 -0.121 RESID 35 (V): C 175.709 175.709 175.022 0.687 RESID 35 (V): CA 62.240 62.240 61.967 0.273 RESID 35 (V): CB 32.753 32.753 32.903 -0.150 RESID 35 (V): H 8.107 8.107 7.596 0.511 RESID 36 (H): N 123.522 123.522 128.490 -4.968 RESID 36 (H): HA 4.598 4.598 4.907 -0.309 RESID 36 (H): C 174.825 174.825 174.822 0.003 RESID 36 (H): CA 56.111 56.111 55.985 0.126 RESID 36 (H): CB 30.944 30.944 29.636 1.308 RESID 36 (H): H 8.410 8.410 8.888 -0.478 RESID 37 (H): HA 4.600 4.600 4.733 -0.133 RESID 37 (H): C 175.173 175.173 175.601 -0.428 RESID 37 (H): CA 56.217 56.217 55.809 0.408 RESID 37 (H): CB 31.027 31.027 30.922 0.105 RESID 38 (E): N 122.826 122.826 119.743 3.083 RESID 38 (E): HA 4.255 4.255 4.579 -0.324 RESID 38 (E): C 176.483 176.483 175.325 1.158 RESID 38 (E): CA 56.919 56.919 55.119 1.800 RESID 38 (E): CB 30.328 30.328 31.779 -1.451 RESID 38 (E): H 8.569 8.569 7.540 1.029 RESID 39 (S): N 116.398 116.398 117.671 -1.273 RESID 39 (S): HA 4.454 4.454 4.384 0.070 RESID 39 (S): C 174.497 174.497 173.999 0.498 RESID 39 (S): CA 58.552 58.552 58.290 0.262 RESID 39 (S): CB 64.028 64.028 63.403 0.625 RESID 39 (S): H 8.444 8.444 8.403 0.041 RESID 40 (D): N 122.831 122.831 126.837 -4.006 RESID 40 (D): HA 4.672 4.672 4.808 -0.136 RESID 40 (D): C 176.783 176.783 175.620 1.163 RESID 40 (D): CA 54.759 54.759 53.583 1.176 RESID 40 (D): CB 41.014 41.014 42.058 -1.044 RESID 40 (D): H 8.469 8.469 8.427 0.042 RESID 41 (T): N 113.679 113.679 112.847 0.832 RESID 41 (T): HA 4.181 4.181 4.461 -0.280 RESID 41 (T): C 175.314 175.314 173.940 1.374 RESID 41 (T): CA 62.819 62.819 61.266 1.553 RESID 41 (T): CB 69.576 69.576 69.062 0.514 RESID 41 (T): H 8.066 8.066 8.220 -0.154 RESID 42 (E): N 122.776 122.776 126.793 -4.017 RESID 42 (E): HA 4.208 4.208 4.584 -0.376 RESID 42 (E): C 177.129 177.129 176.526 0.603 RESID 42 (E): CA 57.322 57.322 55.716 1.606 RESID 42 (E): CB 30.000 30.000 29.966 0.034 RESID 42 (E): H 8.343 8.343 8.847 -0.504 RESID 43 (E): N 121.898 121.898 125.038 -3.140 RESID 43 (E): HA 4.211 4.211 4.412 -0.201 RESID 43 (E): C 177.313 177.313 178.358 -1.045 RESID 43 (E): CA 57.453 57.453 58.510 -1.056 RESID 43 (E): CB 29.959 29.959 29.837 0.122 RESID 43 (E): H 8.397 8.397 8.696 -0.299 RESID 44 (R): N 121.336 121.336 120.146 1.190 RESID 44 (R): HA 4.226 4.226 4.097 0.129 RESID 44 (R): C 178.048 178.048 178.535 -0.487 RESID 44 (R): CA 57.779 57.779 58.946 -1.167 RESID 44 (R): CB 30.366 30.366 29.377 0.989 RESID 44 (R): H 8.401 8.401 8.749 -0.348 RESID 45 (G): N 109.098 109.098 105.135 3.963 RESID 45 (G): C 175.522 175.522 175.438 0.084 RESID 45 (G): CA 46.400 46.400 45.630 0.770 RESID 45 (G): H 8.536 8.536 8.325 0.211 RESID 46 (F): N 121.592 121.592 123.664 -2.072 RESID 46 (F): HA 4.417 4.417 4.112 0.305 RESID 46 (F): C 177.561 177.561 176.933 0.628 RESID 46 (F): CA 60.080 60.080 61.050 -0.970 RESID 46 (F): CB 38.911 38.911 39.145 -0.234 RESID 46 (F): H 8.071 8.071 7.639 0.432 RESID 47 (L): N 121.344 121.344 118.125 3.219 RESID 47 (L): HA 4.042 4.042 3.494 0.548 RESID 47 (L): C 179.621 179.621 178.531 1.090 RESID 47 (L): CA 57.460 57.460 57.800 -0.340 RESID 47 (L): CB 41.637 41.637 41.533 0.104 RESID 47 (L): H 8.215 8.215 8.362 -0.147 RESID 48 (E): N 121.986 121.986 119.502 2.484 RESID 48 (E): HA 3.988 3.988 3.681 0.307 RESID 48 (E): C 177.573 177.573 178.335 -0.762 RESID 48 (E): CA 59.307 59.307 59.488 -0.181 RESID 48 (E): CB 29.648 29.648 29.259 0.389 RESID 48 (E): H 8.225 8.225 7.899 0.326 RESID 49 (K): N 118.759 118.759 118.172 0.587 RESID 49 (K): HA 3.243 3.243 3.234 0.009 RESID 49 (K): C 177.659 177.659 178.377 -0.718 RESID 49 (K): CA 59.886 59.886 59.695 0.191 RESID 49 (K): CB 32.302 32.302 32.219 0.083 RESID 49 (K): H 7.790 7.790 7.677 0.113 RESID 50 (A): N 120.023 120.023 120.721 -0.698 RESID 50 (A): HA 3.959 3.959 3.815 0.144 RESID 50 (A): C 180.486 180.486 179.140 1.346 RESID 50 (A): CA 54.882 54.882 54.708 0.174 RESID 50 (A): CB 17.877 17.877 17.843 0.034 RESID 50 (A): H 7.798 7.798 7.075 0.723 RESID 51 (A): N 121.955 121.955 121.437 0.518 RESID 51 (A): HA 4.113 4.113 3.891 0.222 RESID 51 (A): C 180.762 180.762 179.572 1.190 RESID 51 (A): CA 55.111 55.111 55.065 0.046 RESID 51 (A): CB 18.041 18.041 18.003 0.038 RESID 51 (A): H 7.809 7.809 7.867 -0.058 RESID 52 (V): N 120.415 120.415 117.844 2.571 RESID 52 (V): HA 3.650 3.650 3.607 0.043 RESID 52 (V): C 178.567 178.567 178.162 0.405 RESID 52 (V): CA 67.227 67.227 66.700 0.527 RESID 52 (V): CB 31.110 31.110 30.967 0.143 RESID 52 (V): H 7.944 7.944 7.691 0.253 RESID 53 (K): N 119.231 119.231 119.193 0.038 RESID 53 (K): HA 3.564 3.564 3.806 -0.242 RESID 53 (K): C 178.546 178.546 178.890 -0.344 RESID 53 (K): CA 60.720 60.720 58.913 1.807 RESID 53 (K): CB 32.251 32.251 31.740 0.511 RESID 53 (K): H 8.132 8.132 7.583 0.549 RESID 54 (K): N 119.514 119.514 120.548 -1.034 RESID 54 (K): HA 3.993 3.993 3.991 0.002 RESID 54 (K): C 179.987 179.987 178.679 1.308 RESID 54 (K): CA 60.237 60.237 59.017 1.220 RESID 54 (K): CB 32.483 32.483 31.910 0.573 RESID 54 (K): H 7.956 7.956 7.674 0.282 RESID 55 (M): N 119.732 119.732 118.241 1.491 RESID 55 (M): HA 4.251 4.251 3.833 0.418 RESID 55 (M): C 177.536 177.536 178.294 -0.758 RESID 55 (M): CA 58.396 58.396 59.044 -0.647 RESID 55 (M): CB 34.228 34.228 31.884 2.344 RESID 55 (M): H 7.816 7.816 7.796 0.020 RESID 56 (A): N 122.295 122.295 121.560 0.735 RESID 56 (A): HA 4.152 4.152 3.933 0.219 RESID 56 (A): C 179.615 179.615 179.480 0.135 RESID 56 (A): CA 55.338 55.338 55.451 -0.113 RESID 56 (A): CB 19.106 19.106 17.908 1.198 RESID 56 (A): H 8.724 8.724 7.887 0.837 RESID 57 (K): N 117.704 117.704 118.900 -1.196 RESID 57 (K): HA 4.084 4.084 3.984 0.100 RESID 57 (K): C 179.358 179.358 178.946 0.412 RESID 57 (K): CA 59.974 59.974 59.609 0.365 RESID 57 (K): CB 32.501 32.501 32.449 0.052 RESID 57 (K): H 8.444 8.444 7.788 0.656 RESID 58 (A): N 122.736 122.736 121.423 1.313 RESID 58 (A): HA 4.171 4.171 3.945 0.226 RESID 58 (A): C 180.708 180.708 179.578 1.130 RESID 58 (A): CA 55.111 55.111 55.033 0.078 RESID 58 (A): CB 17.548 17.548 18.287 -0.739 RESID 58 (A): H 7.701 7.701 7.690 0.011 RESID 59 (I): N 117.672 117.672 119.104 -1.432 RESID 59 (I): HA 3.673 3.673 3.965 -0.292 RESID 59 (I): C 177.728 177.728 178.335 -0.607 RESID 59 (I): CA 63.978 63.978 64.799 -0.821 RESID 59 (I): CB 37.813 37.813 38.070 -0.257 RESID 59 (I): H 7.547 7.547 7.677 -0.130 RESID 60 (M): N 117.653 117.653 116.472 1.181 RESID 60 (M): HA 4.098 4.098 4.179 -0.081 RESID 60 (M): C 178.085 178.085 177.103 0.982 RESID 60 (M): CA 58.060 58.060 57.848 0.212 RESID 60 (M): CB 32.178 32.178 32.041 0.137 RESID 60 (M): H 7.718 7.718 8.204 -0.486 RESID 61 (A): N 118.874 118.874 121.001 -2.127 RESID 61 (A): HA 4.274 4.274 4.272 0.002 RESID 61 (A): C 177.758 177.758 177.870 -0.112 RESID 61 (A): CA 53.442 53.442 53.114 0.328 RESID 61 (A): CB 19.068 19.068 19.951 -0.883 RESID 61 (A): H 7.513 7.513 7.467 0.046 RESID 62 (D): N 115.735 115.735 117.212 -1.477 RESID 62 (D): HA 4.933 4.933 5.020 -0.087 RESID 62 (D): C 172.960 172.960 174.296 -1.336 RESID 62 (D): CA 51.124 51.124 51.536 -0.412 RESID 62 (D): CB 41.384 41.384 43.123 -1.740 RESID 62 (D): H 7.615 7.615 7.874 -0.259 RESID 63 (P): HA 4.446 4.446 4.372 0.074 RESID 63 (P): C 179.157 179.157 177.896 1.261 RESID 63 (P): CA 64.399 64.399 65.092 -0.693 RESID 63 (P): CB 32.260 32.260 32.237 0.023 RESID 64 (N): N 115.566 115.566 116.768 -1.202 RESID 64 (N): HA 4.552 4.552 4.428 0.124 RESID 64 (N): C 176.867 176.867 176.926 -0.059 RESID 64 (N): CA 55.321 55.321 55.856 -0.535 RESID 64 (N): CB 37.901 37.901 37.377 0.525 RESID 64 (N): H 8.094 8.094 8.865 -0.771 RESID 65 (K): N 118.691 118.691 119.745 -1.054 RESID 65 (K): HA 4.178 4.178 4.010 0.168 RESID 65 (K): C 175.844 175.844 177.750 -1.906 RESID 65 (K): CA 56.234 56.234 57.948 -1.714 RESID 65 (K): CB 32.877 32.877 31.892 0.984 RESID 65 (K): H 8.185 8.185 7.291 0.894 RESID 66 (A): N 120.147 120.147 122.219 -2.072 RESID 66 (A): HA 3.042 3.042 3.406 -0.364 RESID 66 (A): C 176.697 176.697 178.774 -2.077 RESID 66 (A): CA 55.812 55.812 55.057 0.755 RESID 66 (A): CB 18.234 18.234 17.685 0.549 RESID 66 (A): H 7.233 7.233 7.818 -0.585 RESID 67 (D): N 114.524 114.524 118.566 -4.042 RESID 67 (D): HA 4.173 4.173 4.307 -0.134 RESID 67 (D): C 178.071 178.071 177.800 0.271 RESID 67 (D): CA 58.368 58.368 57.480 0.888 RESID 67 (D): CB 40.644 40.644 40.539 0.105 RESID 67 (D): H 8.114 8.114 7.864 0.250 RESID 68 (E): N 117.486 117.486 119.517 -2.031 RESID 68 (E): HA 3.893 3.893 3.939 -0.046 RESID 68 (E): C 178.885 178.885 178.786 0.099 RESID 68 (E): CA 58.745 58.745 58.968 -0.223 RESID 68 (E): CB 29.661 29.661 29.306 0.355 RESID 68 (E): H 7.846 7.846 7.432 0.414 RESID 69 (V): N 120.957 120.957 119.963 0.994 RESID 69 (V): HA 3.046 3.046 3.131 -0.085 RESID 69 (V): C 176.618 176.618 178.015 -1.397 RESID 69 (V): CA 66.453 66.453 66.132 0.321 RESID 69 (V): CB 31.039 31.039 30.302 0.737 RESID 69 (V): H 7.325 7.325 7.911 -0.586 RESID 70 (Y): N 117.638 117.638 117.725 -0.087 RESID 70 (Y): HA 4.175 4.175 3.994 0.181 RESID 70 (Y): C 178.493 178.493 178.234 0.259 RESID 70 (Y): CA 57.481 57.481 60.791 -3.310 RESID 70 (Y): CB 33.863 33.863 36.723 -2.860 RESID 70 (Y): H 8.483 8.483 8.006 0.477 RESID 71 (K): N 117.283 117.283 117.780 -0.497 RESID 71 (K): HA 4.214 4.214 3.936 0.278 RESID 71 (K): C 178.790 178.790 179.159 -0.369 RESID 71 (K): CA 59.793 59.793 59.268 0.525 RESID 71 (K): CB 32.507 32.507 32.030 0.477 RESID 71 (K): H 7.754 7.754 7.611 0.143 RESID 72 (K): N 120.053 120.053 120.469 -0.416 RESID 72 (K): HA 4.141 4.141 3.965 0.176 RESID 72 (K): C 180.399 180.399 178.733 1.666 RESID 72 (K): CA 59.728 59.728 60.065 -0.337 RESID 72 (K): CB 32.014 32.014 32.307 -0.293 RESID 72 (K): H 7.386 7.386 7.835 -0.449 RESID 73 (W): N 121.910 121.910 120.098 1.812 RESID 73 (W): HA 4.513 4.513 4.461 0.052 RESID 73 (W): C 177.981 177.981 179.160 -1.179 RESID 73 (W): CA 57.915 57.915 60.596 -2.681 RESID 73 (W): CB 29.562 29.562 27.869 1.693 RESID 73 (W): H 8.659 8.659 8.058 0.601 RESID 74 (A): N 123.471 123.471 120.653 2.818 RESID 74 (A): HA 4.492 4.492 4.188 0.304 RESID 74 (A): C 182.881 182.881 179.926 2.955 RESID 74 (A): CA 55.349 55.349 55.292 0.057 RESID 74 (A): CB 18.392 18.392 18.286 0.106 RESID 74 (A): H 9.137 9.137 8.029 1.108 RESID 75 (D): N 121.896 121.896 116.640 5.256 RESID 75 (D): HA 4.464 4.464 4.447 0.017 RESID 75 (D): C 178.714 178.714 178.487 0.227 RESID 75 (D): CA 57.094 57.094 56.612 0.482 RESID 75 (D): CB 40.585 40.585 40.770 -0.185 RESID 75 (D): H 8.804 8.804 7.815 0.989 RESID 76 (K): N 118.966 118.966 117.715 1.251 RESID 76 (K): HA 4.029 4.029 4.140 -0.111 RESID 76 (K): C 176.868 176.868 177.523 -0.655 RESID 76 (K): CA 56.497 56.497 56.531 -0.034 RESID 76 (K): CB 31.685 31.685 33.080 -1.395 RESID 76 (K): H 7.630 7.630 8.015 -0.385 RESID 77 (G): N 107.310 107.310 106.102 1.208 RESID 77 (G): C 175.407 175.407 173.796 1.611 RESID 77 (G): CA 45.189 45.189 44.768 0.421 RESID 77 (G): H 7.901 7.901 7.897 0.004 RESID 78 (Y): N 117.917 117.917 120.236 -2.319 RESID 78 (Y): HA 5.292 5.292 4.904 0.388 RESID 78 (Y): C 178.422 178.422 175.262 3.160 RESID 78 (Y): CA 55.545 55.545 57.498 -1.953 RESID 78 (Y): CB 36.781 36.781 40.952 -4.171 RESID 78 (Y): H 7.506 7.506 7.481 0.025 RESID 79 (T): N 119.420 119.420 111.041 8.379 RESID 79 (T): HA 4.518 4.518 4.751 -0.233 RESID 79 (T): C 175.648 175.648 175.357 0.291 RESID 79 (T): CA 60.027 60.027 60.348 -0.321 RESID 79 (T): CB 71.622 71.622 72.265 -0.643 RESID 79 (T): H 8.957 8.957 8.205 0.752 RESID 80 (L): N 119.655 119.655 122.349 -2.694 RESID 80 (L): HA 4.180 4.180 3.960 0.220 RESID 80 (L): C 180.085 180.085 178.747 1.338 RESID 80 (L): CA 58.913 58.913 58.131 0.782 RESID 80 (L): CB 39.653 39.653 41.009 -1.356 RESID 80 (L): H 9.005 9.005 8.870 0.135 RESID 81 (T): N 115.259 115.259 113.167 2.092 RESID 81 (T): HA 3.939 3.939 3.957 -0.018 RESID 81 (T): C 177.000 177.000 176.816 0.184 RESID 81 (T): CA 66.349 66.349 66.155 0.194 RESID 81 (T): CB 68.591 68.591 68.257 0.334 RESID 81 (T): H 8.135 8.135 8.140 -0.005 RESID 82 (Q): N 121.304 121.304 119.987 1.317 RESID 82 (Q): HA 3.653 3.653 3.875 -0.222 RESID 82 (Q): C 178.354 178.354 177.832 0.522 RESID 82 (Q): CA 58.640 58.640 57.391 1.249 RESID 82 (Q): CB 28.914 28.914 28.164 0.750 RESID 82 (Q): H 7.641 7.641 8.011 -0.370 RESID 83 (M): N 117.464 117.464 119.843 -2.379 RESID 83 (M): HA 4.425 4.425 3.972 0.453 RESID 83 (M): C 177.906 177.906 178.262 -0.356 RESID 83 (M): CA 55.462 55.462 58.259 -2.797 RESID 83 (M): CB 29.014 29.014 32.088 -3.074 RESID 83 (M): H 8.665 8.665 8.387 0.278 RESID 84 (S): N 114.879 114.879 113.799 1.080 RESID 84 (S): HA 3.689 3.689 4.023 -0.334 RESID 84 (S): C 176.666 176.666 175.297 1.369 RESID 84 (S): CA 61.347 61.347 61.526 -0.179 RESID 84 (S): CB 62.356 62.356 62.887 -0.531 RESID 84 (S): H 8.607 8.607 8.012 0.595 RESID 85 (N): N 117.904 117.904 115.120 2.784 RESID 85 (N): HA 4.415 4.415 4.454 -0.039 RESID 85 (N): C 177.997 177.997 175.590 2.407 RESID 85 (N): CA 55.953 55.953 55.028 0.925 RESID 85 (N): CB 38.260 38.260 38.096 0.164 RESID 85 (N): H 7.204 7.204 7.403 -0.199 RESID 86 (F): N 118.316 118.316 116.144 2.172 RESID 86 (F): HA 4.428 4.428 4.439 -0.011 RESID 86 (F): C 177.478 177.478 176.632 0.846 RESID 86 (F): CA 58.394 58.394 58.874 -0.480 RESID 86 (F): CB 38.835 38.835 39.803 -0.968 RESID 86 (F): H 8.367 8.367 7.547 0.820 RESID 87 (L): N 112.533 112.533 117.845 -5.312 RESID 87 (L): HA 4.100 4.100 4.095 0.005 RESID 87 (L): C 176.474 176.474 176.340 0.134 RESID 87 (L): CA 54.549 54.549 54.323 0.226 RESID 87 (L): CB 41.371 41.371 40.652 0.719 RESID 87 (L): H 7.778 7.778 7.940 -0.162 RESID 88 (K): N 119.798 119.798 119.301 0.497 RESID 88 (K): HA 4.248 4.248 4.133 0.115 RESID 88 (K): C 176.594 176.594 176.019 0.575 RESID 88 (K): CA 57.674 57.674 56.281 1.393 RESID 88 (K): CB 32.671 32.671 30.227 2.444 RESID 88 (K): H 7.328 7.328 8.029 -0.701 RESID 89 (S): N 117.937 117.937 119.752 -1.815 RESID 89 (S): HA 4.785 4.785 4.575 0.210 RESID 89 (S): CA 57.375 57.375 57.052 0.323 RESID 89 (S): CB 64.838 64.838 62.210 2.628 RESID 89 (S): H 8.197 8.197 8.799 -0.602 RESID 90 (K): HA 4.154 4.154 3.901 0.253 RESID 90 (K): C 177.472 177.472 175.280 2.192 RESID 90 (K): CA 58.394 58.394 57.688 0.706 RESID 90 (K): CB 31.767 31.767 29.863 1.904 RESID 90 (K): H 7.981 7.981 7.677 0.304 RESID 91 (T): N 113.435 113.435 113.754 -0.319 RESID 91 (T): HA 4.342 4.342 4.461 -0.119 RESID 91 (T): C 174.236 174.236 174.052 0.184 RESID 91 (T): CA 61.203 61.203 61.511 -0.308 RESID 91 (T): CB 69.254 69.254 71.617 -2.363 RESID 91 (T): H 7.942 7.942 7.670 0.272 RESID 92 (A): N 129.685 129.685 127.510 2.175 RESID 92 (A): HA 4.178 4.178 4.637 -0.459 RESID 92 (A): C 178.710 178.710 176.479 2.231 RESID 92 (A): CA 53.583 53.583 52.404 1.179 RESID 92 (A): CB 18.081 18.081 18.873 -0.792 RESID 92 (A): H 8.603 8.603 8.542 0.061 RESID 93 (G): N 109.919 109.919 106.464 3.455 RESID 93 (G): C 176.310 176.310 173.547 2.763 RESID 93 (G): CA 45.505 45.505 45.512 -0.007 RESID 93 (G): H 8.823 8.823 7.875 0.948 RESID 94 (K): N 120.949 120.949 120.401 0.548 RESID 94 (K): HA 3.792 3.792 4.284 -0.492 RESID 94 (K): C 177.630 177.630 176.880 0.750 RESID 94 (K): CA 59.606 59.606 56.611 2.995 RESID 94 (K): CB 33.246 33.246 33.339 -0.093 RESID 94 (K): H 7.501 7.501 7.978 -0.477 RESID 95 (Y): N 113.034 113.034 117.836 -4.802 RESID 95 (Y): HA 5.047 5.047 4.793 0.254 RESID 95 (Y): C 176.649 176.649 175.970 0.679 RESID 95 (Y): CA 56.936 56.936 56.927 0.009 RESID 95 (Y): CB 39.000 39.000 37.001 1.999 RESID 95 (Y): H 8.670 8.670 8.564 0.106 RESID 96 (D): N 123.097 123.097 121.995 1.102 RESID 96 (D): HA 4.329 4.329 4.623 -0.294 RESID 96 (D): C 178.087 178.087 178.304 -0.217 RESID 96 (D): CA 58.619 58.619 57.993 0.626 RESID 96 (D): CB 39.570 39.570 40.642 -1.072 RESID 96 (D): H 7.756 7.756 7.902 -0.146 RESID 97 (R): N 118.384 118.384 119.085 -0.701 RESID 97 (R): HA 4.262 4.262 4.242 0.020 RESID 97 (R): C 179.927 179.927 178.734 1.193 RESID 97 (R): CA 59.746 59.746 59.117 0.629 RESID 97 (R): CB 29.794 29.794 30.129 -0.335 RESID 97 (R): H 8.897 8.897 8.377 0.520 RESID 98 (V): N 119.642 119.642 119.003 0.639 RESID 98 (V): HA 3.938 3.938 4.102 -0.164 RESID 98 (V): C 179.630 179.630 177.979 1.651 RESID 98 (V): CA 65.804 65.804 66.433 -0.629 RESID 98 (V): CB 32.054 32.054 32.378 -0.324 RESID 98 (V): H 7.578 7.578 7.807 -0.229 RESID 99 (Y): N 122.432 122.432 120.618 1.814 RESID 99 (Y): HA 3.934 3.934 4.132 -0.198 RESID 99 (Y): C 176.400 176.400 177.396 -0.996 RESID 99 (Y): CA 62.906 62.906 62.236 0.670 RESID 99 (Y): CB 38.322 38.322 38.660 -0.338 RESID 99 (Y): H 8.635 8.635 8.627 0.008 RESID 100 (N): N 117.211 117.211 117.505 -0.294 RESID 100 (N): HA 4.286 4.286 4.329 -0.043 RESID 100 (N): C 178.488 178.488 177.925 0.563 RESID 100 (N): CA 55.856 55.856 56.421 -0.565 RESID 100 (N): CB 37.849 37.849 38.071 -0.222 RESID 100 (N): H 9.024 9.024 8.481 0.543 RESID 101 (G): N 105.413 105.413 107.431 -2.018 RESID 101 (G): C 175.833 175.833 175.683 0.150 RESID 101 (G): CA 47.032 47.032 47.439 -0.407 RESID 101 (G): H 7.908 7.908 7.896 0.012 RESID 102 (Y): N 126.373 126.373 123.310 3.063 RESID 102 (Y): HA 3.467 3.467 4.000 -0.533 RESID 102 (Y): C 176.016 176.016 177.683 -1.667 RESID 102 (Y): CA 59.553 59.553 59.661 -0.108 RESID 102 (Y): CB 37.890 37.890 38.419 -0.529 RESID 102 (Y): H 7.581 7.581 7.491 0.090 RESID 103 (V): N 117.870 117.870 118.060 -0.190 RESID 103 (V): HA 3.142 3.142 3.263 -0.121 RESID 103 (V): C 178.786 178.786 178.208 0.578 RESID 103 (V): CA 66.577 66.577 66.677 -0.100 RESID 103 (V): CB 31.747 31.747 30.900 0.847 RESID 103 (V): H 7.510 7.510 7.475 0.035 RESID 104 (I): N 116.770 116.770 118.825 -2.055 RESID 104 (I): HA 3.692 3.692 3.487 0.205 RESID 104 (I): C 178.703 178.703 178.340 0.363 RESID 104 (I): CA 63.837 63.837 65.114 -1.277 RESID 104 (I): CB 37.932 37.932 37.635 0.298 RESID 104 (I): H 7.056 7.056 7.381 -0.325 RESID 105 (H): N 121.324 121.324 119.602 1.722 RESID 105 (H): HA 3.952 3.952 4.118 -0.166 RESID 105 (H): C 176.974 176.974 177.750 -0.776 RESID 105 (H): CA 60.150 60.150 59.957 0.193 RESID 105 (H): CB 30.524 30.524 29.709 0.815 RESID 105 (H): H 7.864 7.864 7.609 0.255 RESID 106 (L): N 115.126 115.126 119.659 -4.533 RESID 106 (L): HA 3.835 3.835 4.256 -0.421 RESID 106 (L): C 177.315 177.315 178.436 -1.121 RESID 106 (L): CA 55.707 55.707 57.908 -2.201 RESID 106 (L): CB 42.041 42.041 41.505 0.536 RESID 106 (L): H 7.517 7.517 7.811 -0.294 RESID 107 (D): N 119.221 119.221 118.246 0.975 RESID 107 (D): HA 4.501 4.501 4.321 0.180 RESID 107 (D): C 175.224 175.224 176.704 -1.480 RESID 107 (D): CA 54.618 54.618 55.907 -1.289 RESID 107 (D): CB 40.765 40.765 41.079 -0.314 RESID 107 (D): H 7.512 7.512 7.959 -0.447 N HA C CA CB H RESID 7 (G): 0.982 ----- 0.924 0.006 ----- 0.050 RESID 8 (N): -1.786 -0.047 1.672 -0.385 -0.796 0.038 RESID 9 (V): -0.260 -0.203 0.781 -0.424 -0.174 -0.332 RESID 10 (D): 4.801 -0.114 2.069 0.788 -0.483 0.403 RESID 11 (S): 1.747 -0.127 1.113 0.480 -1.255 -0.139 RESID 12 (N): 2.047 0.281 1.643 -0.538 0.249 -0.179 RESID 13 (Q): 1.186 -0.288 1.244 0.982 -0.351 0.064 RESID 14 (N): -1.964 -0.160 1.991 -0.313 -1.149 -0.050 RESID 15 (K): 1.172 -1.011 2.481 2.130 -2.595 -0.252 RESID 16 (A): 0.470 -0.220 2.334 1.894 -1.384 -0.172 RESID 17 (S): -6.039 -0.332 1.259 1.260 0.261 -0.543 RESID 18 (M): -0.558 0.215 1.021 -0.265 -0.364 -0.305 RESID 19 (L): -0.307 -0.467 2.462 1.247 -2.789 -0.547 RESID 20 (Q): -2.335 -0.605 2.214 1.526 -2.528 -0.338 RESID 21 (A): 0.336 -0.461 1.453 1.167 -1.275 -0.290 RESID 22 (R): -3.726 -0.246 1.349 0.591 0.503 -0.381 RESID 23 (L): -1.937 -0.502 1.670 0.985 0.844 -0.358 RESID 24 (N): -1.398 -0.049 1.153 0.754 -0.962 0.079 RESID 25 (D): 0.832 -0.099 0.801 0.732 0.140 -0.424 RESID 26 (E): 0.087 -0.318 1.891 1.461 0.101 0.222 RESID 27 (A): -1.393 -0.273 0.642 1.468 -0.667 0.074 RESID 28 (G): -2.765 ----- 0.224 0.567 ----- -0.451 RESID 29 (G): -4.396 ----- 0.368 0.778 ----- 0.293 RESID 30 (T): -2.585 -0.332 -0.388 0.947 -1.157 0.111 RESID 31 (R): 0.464 0.004 -0.379 0.262 0.106 -0.156 RESID 32 (L): 0.407 -0.152 0.673 0.628 1.205 -0.277 RESID 33 (L): -2.231 -0.177 -0.312 0.111 -0.941 0.084 RESID 34 (R): 1.642 -0.179 1.243 0.341 0.279 -0.205 RESID 35 (V): 1.332 -0.121 0.687 0.273 -0.150 0.511 RESID 36 (H): -4.968 -0.309 0.003 0.126 1.308 -0.478 RESID 37 (H): ----- -0.133 -0.428 0.408 0.105 ----- RESID 38 (E): 3.083 -0.324 1.158 1.800 -1.451 1.029 RESID 39 (S): -1.273 0.070 0.498 0.262 0.625 0.041 RESID 40 (D): -4.006 -0.136 1.163 1.176 -1.044 0.042 RESID 41 (T): 0.832 -0.280 1.374 1.553 0.514 -0.154 RESID 42 (E): -4.017 -0.376 0.603 1.606 0.034 -0.504 RESID 43 (E): -3.140 -0.201 -1.045 -1.056 0.122 -0.299 RESID 44 (R): 1.190 0.129 -0.487 -1.167 0.989 -0.348 RESID 45 (G): 3.963 ----- 0.084 0.770 ----- 0.211 RESID 46 (F): -2.072 0.305 0.628 -0.970 -0.234 0.432 RESID 47 (L): 3.219 0.548 1.090 -0.340 0.104 -0.147 RESID 48 (E): 2.484 0.307 -0.762 -0.181 0.389 0.326 RESID 49 (K): 0.587 0.009 -0.718 0.191 0.083 0.113 RESID 50 (A): -0.698 0.144 1.346 0.174 0.034 0.723 RESID 51 (A): 0.518 0.222 1.190 0.046 0.038 -0.058 RESID 52 (V): 2.571 0.043 0.405 0.527 0.143 0.253 RESID 53 (K): 0.038 -0.242 -0.344 1.807 0.511 0.549 RESID 54 (K): -1.034 0.002 1.308 1.220 0.573 0.282 RESID 55 (M): 1.491 0.418 -0.758 -0.647 2.344 0.020 RESID 56 (A): 0.735 0.219 0.135 -0.113 1.198 0.837 RESID 57 (K): -1.196 0.100 0.412 0.365 0.052 0.656 RESID 58 (A): 1.313 0.226 1.130 0.078 -0.739 0.011 RESID 59 (I): -1.432 -0.292 -0.607 -0.821 -0.257 -0.130 RESID 60 (M): 1.181 -0.081 0.982 0.212 0.137 -0.486 RESID 61 (A): -2.127 0.002 -0.112 0.328 -0.883 0.046 RESID 62 (D): -1.477 -0.087 -1.336 -0.412 -1.740 -0.259 RESID 63 (P): ----- 0.074 1.261 -0.693 0.023 ----- RESID 64 (N): -1.202 0.124 -0.059 -0.535 0.525 -0.771 RESID 65 (K): -1.054 0.168 -1.906 -1.714 0.984 0.894 RESID 66 (A): -2.072 -0.364 -2.077 0.755 0.549 -0.585 RESID 67 (D): -4.042 -0.134 0.271 0.888 0.105 0.250 RESID 68 (E): -2.031 -0.046 0.099 -0.223 0.355 0.414 RESID 69 (V): 0.994 -0.085 -1.397 0.321 0.737 -0.586 RESID 70 (Y): -0.087 0.181 0.259 -3.310 -2.860 0.477 RESID 71 (K): -0.497 0.278 -0.369 0.525 0.477 0.143 RESID 72 (K): -0.416 0.176 1.666 -0.337 -0.293 -0.449 RESID 73 (W): 1.812 0.052 -1.179 -2.681 1.693 0.601 RESID 74 (A): 2.818 0.304 2.955 0.057 0.106 1.108 RESID 75 (D): 5.256 0.017 0.227 0.482 -0.185 0.989 RESID 76 (K): 1.251 -0.111 -0.655 -0.034 -1.395 -0.385 RESID 77 (G): 1.208 ----- 1.611 0.421 ----- 0.004 RESID 78 (Y): -2.319 0.388 3.160 -1.953 -4.171 0.025 RESID 79 (T): 8.379 -0.233 0.291 -0.321 -0.643 0.752 RESID 80 (L): -2.694 0.220 1.338 0.782 -1.356 0.135 RESID 81 (T): 2.092 -0.018 0.184 0.194 0.334 -0.005 RESID 82 (Q): 1.317 -0.222 0.522 1.249 0.750 -0.370 RESID 83 (M): -2.379 0.453 -0.356 -2.797 -3.074 0.278 RESID 84 (S): 1.080 -0.334 1.369 -0.179 -0.531 0.595 RESID 85 (N): 2.784 -0.039 2.407 0.925 0.164 -0.199 RESID 86 (F): 2.172 -0.011 0.846 -0.480 -0.968 0.820 RESID 87 (L): -5.312 0.005 0.134 0.226 0.719 -0.162 RESID 88 (K): 0.497 0.115 0.575 1.393 2.444 -0.701 RESID 89 (S): -1.815 0.210 ----- 0.323 2.628 -0.602 RESID 90 (K): ----- 0.253 2.192 0.706 1.904 0.304 RESID 91 (T): -0.319 -0.119 0.184 -0.308 -2.363 0.272 RESID 92 (A): 2.175 -0.459 2.231 1.179 -0.792 0.061 RESID 93 (G): 3.455 ----- 2.763 -0.007 ----- 0.948 RESID 94 (K): 0.548 -0.492 0.750 2.995 -0.093 -0.477 RESID 95 (Y): -4.802 0.254 0.679 0.009 1.999 0.106 RESID 96 (D): 1.102 -0.294 -0.217 0.626 -1.072 -0.146 RESID 97 (R): -0.701 0.020 1.193 0.629 -0.335 0.520 RESID 98 (V): 0.639 -0.164 1.651 -0.629 -0.324 -0.229 RESID 99 (Y): 1.814 -0.198 -0.996 0.670 -0.338 0.008 RESID 100 (N): -0.294 -0.043 0.563 -0.565 -0.222 0.543 RESID 101 (G): -2.018 ----- 0.150 -0.407 ----- 0.012 RESID 102 (Y): 3.063 -0.533 -1.667 -0.108 -0.529 0.090 RESID 103 (V): -0.190 -0.121 0.578 -0.100 0.847 0.035 RESID 104 (I): -2.055 0.205 0.363 -1.277 0.298 -0.325 RESID 105 (H): 1.722 -0.166 -0.776 0.193 0.815 0.255 RESID 106 (L): -4.533 -0.421 -1.121 -2.201 0.536 -0.294 RESID 107 (D): 0.975 0.180 -1.480 -1.289 -0.314 -0.447 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 98 Average Difference: 0.144 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 109 Average Difference: 0.050 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 101 Average Difference: -0.596 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 102 Average Difference: -0.205 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 95 Average Difference: 0.162 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 99 Average Difference: -0.032 +/- 0.424 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.542 -0.062 RESID 6 (S): C 174.995 174.995 173.757 1.238 RESID 6 (S): CA 58.675 58.675 57.561 1.114 RESID 6 (S): CB 63.822 63.822 64.177 -0.355 RESID 7 (G): N 110.458 110.458 110.861 -0.403 RESID 7 (G): C 173.853 173.853 172.807 1.046 RESID 7 (G): CA 45.347 45.347 45.395 -0.048 RESID 7 (G): H 8.394 8.394 8.651 -0.257 RESID 8 (N): N 119.020 119.020 117.335 1.685 RESID 8 (N): HA 4.757 4.757 4.667 0.090 RESID 8 (N): C 175.389 175.389 174.483 0.906 RESID 8 (N): CA 53.231 53.231 53.744 -0.513 RESID 8 (N): CB 38.959 38.959 41.271 -2.312 RESID 8 (N): H 8.308 8.308 8.458 -0.150 RESID 9 (V): N 120.281 120.281 118.627 1.654 RESID 9 (V): HA 4.115 4.115 3.684 0.431 RESID 9 (V): C 175.980 175.980 174.258 1.722 RESID 9 (V): CA 62.468 62.468 63.195 -0.727 RESID 9 (V): CB 32.712 32.712 31.054 1.658 RESID 9 (V): H 8.173 8.173 8.416 -0.243 RESID 10 (D): N 123.840 123.840 122.246 1.594 RESID 10 (D): HA 4.624 4.624 4.705 -0.081 RESID 10 (D): C 176.599 176.599 176.137 0.462 RESID 10 (D): CA 54.390 54.390 55.167 -0.777 RESID 10 (D): CB 41.343 41.343 40.836 0.507 RESID 10 (D): H 8.418 8.418 8.412 0.006 RESID 11 (S): N 117.003 117.003 118.632 -1.629 RESID 11 (S): HA 4.395 4.395 4.773 -0.378 RESID 11 (S): C 174.834 174.834 172.933 1.901 RESID 11 (S): CA 58.886 58.886 58.166 0.720 RESID 11 (S): CB 63.740 63.740 64.294 -0.554 RESID 11 (S): H 8.312 8.312 8.377 -0.065 RESID 12 (N): N 120.512 120.512 118.227 2.285 RESID 12 (N): HA 4.685 4.685 5.124 -0.439 RESID 12 (N): C 175.646 175.646 172.963 2.683 RESID 12 (N): CA 53.793 53.793 52.803 0.990 RESID 12 (N): CB 38.630 38.630 39.588 -0.958 RESID 12 (N): H 8.511 8.511 8.798 -0.287 RESID 13 (Q): N 120.057 120.057 119.318 0.739 RESID 13 (Q): HA 4.238 4.238 4.674 -0.436 RESID 13 (Q): C 175.988 175.988 173.822 2.166 RESID 13 (Q): CA 56.447 56.447 55.121 1.326 RESID 13 (Q): CB 29.137 29.137 31.721 -2.583 RESID 13 (Q): H 8.258 8.258 8.577 -0.319 RESID 14 (N): N 119.323 119.323 118.696 0.627 RESID 14 (N): HA 4.685 4.685 4.901 -0.216 RESID 14 (N): C 175.552 175.552 174.210 1.342 RESID 14 (N): CA 53.565 53.565 53.162 0.403 RESID 14 (N): CB 38.763 38.763 39.888 -1.125 RESID 14 (N): H 8.377 8.377 8.666 -0.289 RESID 15 (K): N 121.938 121.938 121.470 0.468 RESID 15 (K): HA 4.214 4.214 4.794 -0.580 RESID 15 (K): C 176.933 176.933 175.720 1.213 RESID 15 (K): CA 57.235 57.235 55.887 1.348 RESID 15 (K): CB 32.753 32.753 33.874 -1.121 RESID 15 (K): H 8.224 8.224 8.401 -0.177 RESID 16 (A): N 123.956 123.956 123.084 0.872 RESID 16 (A): HA 4.274 4.274 4.698 -0.424 RESID 16 (A): C 178.593 178.593 177.389 1.204 RESID 16 (A): CA 53.442 53.442 52.224 1.218 RESID 16 (A): CB 18.863 18.863 20.441 -1.578 RESID 16 (A): H 8.292 8.292 8.637 -0.345 RESID 17 (S): N 114.462 114.462 115.537 -1.075 RESID 17 (S): HA 4.365 4.365 4.454 -0.089 RESID 17 (S): C 175.370 175.370 175.404 -0.034 RESID 17 (S): CA 59.077 59.077 59.045 0.032 RESID 17 (S): CB 63.383 63.383 63.510 -0.127 RESID 17 (S): H 8.200 8.200 8.320 -0.120 RESID 18 (M): N 121.999 121.999 119.347 2.652 RESID 18 (M): HA 4.429 4.429 4.194 0.235 RESID 18 (M): C 176.829 176.829 174.540 2.289 RESID 18 (M): CA 56.357 56.357 55.657 0.700 RESID 18 (M): CB 32.630 32.630 30.858 1.772 RESID 18 (M): H 8.214 8.214 8.199 0.015 RESID 19 (L): N 122.083 122.083 120.012 2.071 RESID 19 (L): HA 4.256 4.256 4.556 -0.300 RESID 19 (L): C 177.774 177.774 175.917 1.857 RESID 19 (L): CA 56.111 56.111 55.429 0.682 RESID 19 (L): CB 42.041 42.041 42.825 -0.784 RESID 19 (L): H 8.076 8.076 7.812 0.264 RESID 20 (Q): N 120.123 120.123 123.417 -3.294 RESID 20 (Q): HA 4.207 4.207 4.500 -0.293 RESID 20 (Q): C 176.166 176.166 174.379 1.787 RESID 20 (Q): CA 56.409 56.409 54.722 1.687 RESID 20 (Q): CB 29.196 29.196 30.033 -0.837 RESID 20 (Q): H 8.174 8.174 8.457 -0.283 RESID 21 (A): N 124.216 124.216 122.780 1.436 RESID 21 (A): HA 4.254 4.254 4.330 -0.076 RESID 21 (A): C 178.034 178.034 177.484 0.550 RESID 21 (A): CA 53.126 53.126 51.944 1.182 RESID 21 (A): CB 19.071 19.071 19.588 -0.517 RESID 21 (A): H 8.151 8.151 8.465 -0.314 RESID 22 (R): N 119.591 119.591 119.509 0.082 RESID 22 (R): HA 4.308 4.308 4.450 -0.142 RESID 22 (R): C 176.750 176.750 176.125 0.625 RESID 22 (R): CA 56.427 56.427 55.589 0.838 RESID 22 (R): CB 30.616 30.616 30.516 0.100 RESID 22 (R): H 8.147 8.147 8.521 -0.374 RESID 23 (L): N 122.553 122.553 125.896 -3.343 RESID 23 (L): HA 4.274 4.274 4.286 -0.012 RESID 23 (L): C 177.547 177.547 176.571 0.976 RESID 23 (L): CA 55.690 55.690 55.571 0.119 RESID 23 (L): CB 42.082 42.082 42.731 -0.649 RESID 23 (L): H 8.220 8.220 8.684 -0.464 RESID 24 (N): N 118.666 118.666 115.837 2.829 RESID 24 (N): HA 4.673 4.673 4.838 -0.165 RESID 24 (N): C 175.246 175.246 173.699 1.547 RESID 24 (N): CA 53.565 53.565 52.218 1.347 RESID 24 (N): CB 38.836 38.836 40.698 -1.862 RESID 24 (N): H 8.351 8.351 8.155 0.196 RESID 25 (D): N 120.897 120.897 121.876 -0.979 RESID 25 (D): HA 4.576 4.576 4.626 -0.050 RESID 25 (D): C 176.732 176.732 174.893 1.839 RESID 25 (D): CA 54.706 54.706 53.815 0.891 RESID 25 (D): CB 41.219 41.219 43.065 -1.846 RESID 25 (D): H 8.234 8.234 8.374 -0.140 RESID 26 (E): N 121.168 121.168 124.351 -3.183 RESID 26 (E): HA 4.214 4.214 4.314 -0.100 RESID 26 (E): C 176.857 176.857 175.584 1.273 RESID 26 (E): CA 57.247 57.247 56.372 0.875 RESID 26 (E): CB 29.959 29.959 30.184 -0.225 RESID 26 (E): H 8.368 8.368 8.597 -0.229 RESID 27 (A): N 124.100 124.100 128.571 -4.471 RESID 27 (A): HA 4.317 4.317 4.615 -0.298 RESID 27 (A): C 178.520 178.520 177.410 1.110 RESID 27 (A): CA 52.986 52.986 51.372 1.614 RESID 27 (A): CB 18.945 18.945 20.123 -1.178 RESID 27 (A): H 8.289 8.289 8.339 -0.050 RESID 28 (G): N 107.844 107.844 109.213 -1.369 RESID 28 (G): C 175.019 175.019 174.735 0.284 RESID 28 (G): CA 45.628 45.628 44.863 0.765 RESID 28 (G): H 8.315 8.315 8.429 -0.114 RESID 29 (G): N 108.754 108.754 108.974 -0.220 RESID 29 (G): C 174.659 174.659 174.237 0.422 RESID 29 (G): CA 45.487 45.487 44.459 1.028 RESID 29 (G): H 8.266 8.266 7.984 0.282 RESID 30 (T): N 114.068 114.068 120.020 -5.952 RESID 30 (T): HA 4.301 4.301 4.441 -0.140 RESID 30 (T): C 174.789 174.789 174.639 0.150 RESID 30 (T): CA 62.327 62.327 62.586 -0.259 RESID 30 (T): CB 69.553 69.553 68.436 1.117 RESID 30 (T): H 8.111 8.111 8.399 -0.288 RESID 31 (R): N 123.536 123.536 124.064 -0.528 RESID 31 (R): HA 4.299 4.299 4.628 -0.329 RESID 31 (R): C 176.125 176.125 176.550 -0.425 RESID 31 (R): CA 56.462 56.462 54.918 1.544 RESID 31 (R): CB 30.657 30.657 32.220 -1.563 RESID 31 (R): H 8.343 8.343 7.921 0.422 RESID 32 (L): N 122.865 122.865 122.953 -0.088 RESID 32 (L): HA 4.319 4.319 4.434 -0.115 RESID 32 (L): C 177.036 177.036 175.554 1.482 RESID 32 (L): CA 55.233 55.233 54.499 0.734 RESID 32 (L): CB 42.264 42.264 40.926 1.338 RESID 32 (L): H 8.203 8.203 8.609 -0.406 RESID 33 (L): N 123.054 123.054 121.197 1.857 RESID 33 (L): HA 4.336 4.336 4.644 -0.308 RESID 33 (L): C 177.022 177.022 175.936 1.086 RESID 33 (L): CA 55.069 55.069 54.563 0.506 RESID 33 (L): CB 42.288 42.288 45.026 -2.738 RESID 33 (L): H 8.150 8.150 7.417 0.733 RESID 34 (R): N 122.226 122.226 123.888 -1.662 RESID 34 (R): HA 4.337 4.337 4.656 -0.319 RESID 34 (R): C 175.950 175.950 176.071 -0.121 RESID 34 (R): CA 55.918 55.918 55.287 0.631 RESID 34 (R): CB 30.781 30.781 29.352 1.429 RESID 34 (R): H 8.248 8.248 8.394 -0.146 RESID 35 (V): N 121.294 121.294 116.689 4.605 RESID 35 (V): HA 4.041 4.041 3.935 0.106 RESID 35 (V): C 175.709 175.709 176.389 -0.680 RESID 35 (V): CA 62.240 62.240 64.062 -1.822 RESID 35 (V): CB 32.753 32.753 32.097 0.656 RESID 35 (V): H 8.107 8.107 8.303 -0.196 RESID 36 (H): N 123.522 123.522 118.489 5.033 RESID 36 (H): HA 4.598 4.598 4.567 0.031 RESID 36 (H): C 174.825 174.825 174.201 0.624 RESID 36 (H): CA 56.111 56.111 56.288 -0.177 RESID 36 (H): CB 30.944 30.944 31.361 -0.417 RESID 36 (H): H 8.410 8.410 8.101 0.309 RESID 37 (H): HA 4.600 4.600 4.862 -0.262 RESID 37 (H): C 175.173 175.173 173.676 1.497 RESID 37 (H): CA 56.217 56.217 55.303 0.914 RESID 37 (H): CB 31.027 31.027 33.243 -2.216 RESID 38 (E): N 122.826 122.826 120.136 2.690 RESID 38 (E): HA 4.255 4.255 4.520 -0.265 RESID 38 (E): C 176.483 176.483 176.774 -0.291 RESID 38 (E): CA 56.919 56.919 56.217 0.702 RESID 38 (E): CB 30.328 30.328 30.258 0.070 RESID 38 (E): H 8.569 8.569 8.557 0.012 RESID 39 (S): N 116.398 116.398 117.865 -1.467 RESID 39 (S): HA 4.454 4.454 4.406 0.048 RESID 39 (S): C 174.497 174.497 174.375 0.122 RESID 39 (S): CA 58.552 58.552 57.762 0.790 RESID 39 (S): CB 64.028 64.028 63.966 0.062 RESID 39 (S): H 8.444 8.444 8.381 0.063 RESID 40 (D): N 122.831 122.831 120.658 2.173 RESID 40 (D): HA 4.672 4.672 4.760 -0.088 RESID 40 (D): C 176.783 176.783 175.653 1.130 RESID 40 (D): CA 54.759 54.759 53.953 0.806 RESID 40 (D): CB 41.014 41.014 41.862 -0.848 RESID 40 (D): H 8.469 8.469 8.449 0.020 RESID 41 (T): N 113.679 113.679 119.469 -5.790 RESID 41 (T): HA 4.181 4.181 4.510 -0.329 RESID 41 (T): C 175.314 175.314 174.214 1.100 RESID 41 (T): CA 62.819 62.819 61.387 1.432 RESID 41 (T): CB 69.576 69.576 69.710 -0.134 RESID 41 (T): H 8.066 8.066 8.237 -0.171 RESID 42 (E): N 122.776 122.776 126.228 -3.452 RESID 42 (E): HA 4.208 4.208 3.984 0.224 RESID 42 (E): C 177.129 177.129 176.115 1.014 RESID 42 (E): CA 57.322 57.322 57.806 -0.484 RESID 42 (E): CB 30.000 30.000 30.383 -0.383 RESID 42 (E): H 8.343 8.343 8.579 -0.236 RESID 43 (E): N 121.898 121.898 124.322 -2.424 RESID 43 (E): HA 4.211 4.211 4.326 -0.115 RESID 43 (E): C 177.313 177.313 176.511 0.802 RESID 43 (E): CA 57.453 57.453 56.359 1.094 RESID 43 (E): CB 29.959 29.959 30.441 -0.482 RESID 43 (E): H 8.397 8.397 8.578 -0.181 RESID 44 (R): N 121.336 121.336 123.046 -1.710 RESID 44 (R): HA 4.226 4.226 4.108 0.118 RESID 44 (R): C 178.048 178.048 178.074 -0.026 RESID 44 (R): CA 57.779 57.779 57.991 -0.212 RESID 44 (R): CB 30.366 30.366 29.039 1.327 RESID 44 (R): H 8.401 8.401 8.469 -0.068 RESID 45 (G): N 109.098 109.098 114.500 -5.402 RESID 45 (G): C 175.522 175.522 175.655 -0.133 RESID 45 (G): CA 46.400 46.400 45.906 0.494 RESID 45 (G): H 8.536 8.536 8.871 -0.335 RESID 46 (F): N 121.592 121.592 123.330 -1.738 RESID 46 (F): HA 4.417 4.417 4.087 0.330 RESID 46 (F): C 177.561 177.561 176.440 1.121 RESID 46 (F): CA 60.080 60.080 61.480 -1.400 RESID 46 (F): CB 38.911 38.911 39.145 -0.234 RESID 46 (F): H 8.071 8.071 7.606 0.465 RESID 47 (L): N 121.344 121.344 118.600 2.744 RESID 47 (L): HA 4.042 4.042 3.781 0.261 RESID 47 (L): C 179.621 179.621 178.457 1.164 RESID 47 (L): CA 57.460 57.460 57.911 -0.451 RESID 47 (L): CB 41.637 41.637 41.695 -0.058 RESID 47 (L): H 8.215 8.215 8.001 0.214 RESID 48 (E): N 121.986 121.986 119.665 2.321 RESID 48 (E): HA 3.988 3.988 3.673 0.315 RESID 48 (E): C 177.573 177.573 178.415 -0.842 RESID 48 (E): CA 59.307 59.307 59.537 -0.230 RESID 48 (E): CB 29.648 29.648 29.331 0.317 RESID 48 (E): H 8.225 8.225 8.288 -0.063 RESID 49 (K): N 118.759 118.759 118.366 0.393 RESID 49 (K): HA 3.243 3.243 3.690 -0.447 RESID 49 (K): C 177.659 177.659 178.526 -0.867 RESID 49 (K): CA 59.886 59.886 59.479 0.407 RESID 49 (K): CB 32.302 32.302 32.270 0.032 RESID 49 (K): H 7.790 7.790 8.118 -0.328 RESID 50 (A): N 120.023 120.023 120.638 -0.615 RESID 50 (A): HA 3.959 3.959 3.887 0.072 RESID 50 (A): C 180.486 180.486 179.262 1.224 RESID 50 (A): CA 54.882 54.882 54.764 0.117 RESID 50 (A): CB 17.877 17.877 17.741 0.136 RESID 50 (A): H 7.798 7.798 7.170 0.628 RESID 51 (A): N 121.955 121.955 121.237 0.718 RESID 51 (A): HA 4.113 4.113 3.819 0.294 RESID 51 (A): C 180.762 180.762 179.508 1.254 RESID 51 (A): CA 55.111 55.111 55.059 0.053 RESID 51 (A): CB 18.041 18.041 17.897 0.144 RESID 51 (A): H 7.809 7.809 7.427 0.382 RESID 52 (V): N 120.415 120.415 118.754 1.661 RESID 52 (V): HA 3.650 3.650 3.504 0.146 RESID 52 (V): C 178.567 178.567 178.385 0.182 RESID 52 (V): CA 67.227 67.227 66.642 0.585 RESID 52 (V): CB 31.110 31.110 31.084 0.026 RESID 52 (V): H 7.944 7.944 7.576 0.368 RESID 53 (K): N 119.231 119.231 117.544 1.687 RESID 53 (K): HA 3.564 3.564 3.646 -0.082 RESID 53 (K): C 178.546 178.546 178.772 -0.226 RESID 53 (K): CA 60.720 60.720 58.718 2.002 RESID 53 (K): CB 32.251 32.251 31.691 0.560 RESID 53 (K): H 8.132 8.132 7.868 0.264 RESID 54 (K): N 119.514 119.514 120.484 -0.970 RESID 54 (K): HA 3.993 3.993 3.924 0.069 RESID 54 (K): C 179.987 179.987 178.842 1.145 RESID 54 (K): CA 60.237 60.237 59.852 0.385 RESID 54 (K): CB 32.483 32.483 32.324 0.159 RESID 54 (K): H 7.956 7.956 8.234 -0.278 RESID 55 (M): N 119.732 119.732 116.528 3.204 RESID 55 (M): HA 4.251 4.251 3.933 0.318 RESID 55 (M): C 177.536 177.536 178.329 -0.793 RESID 55 (M): CA 58.396 58.396 58.575 -0.179 RESID 55 (M): CB 34.228 34.228 32.140 2.088 RESID 55 (M): H 7.816 7.816 8.499 -0.683 RESID 56 (A): N 122.295 122.295 121.472 0.823 RESID 56 (A): HA 4.152 4.152 4.180 -0.028 RESID 56 (A): C 179.615 179.615 179.293 0.322 RESID 56 (A): CA 55.338 55.338 54.594 0.744 RESID 56 (A): CB 19.106 19.106 18.464 0.642 RESID 56 (A): H 8.724 8.724 7.311 1.413 RESID 57 (K): N 117.704 117.704 120.336 -2.632 RESID 57 (K): HA 4.084 4.084 4.141 -0.057 RESID 57 (K): C 179.358 179.358 179.019 0.339 RESID 57 (K): CA 59.974 59.974 59.587 0.386 RESID 57 (K): CB 32.501 32.501 32.510 -0.009 RESID 57 (K): H 8.444 8.444 8.024 0.420 RESID 58 (A): N 122.736 122.736 120.329 2.407 RESID 58 (A): HA 4.171 4.171 4.004 0.167 RESID 58 (A): C 180.708 180.708 179.223 1.485 RESID 58 (A): CA 55.111 55.111 55.018 0.093 RESID 58 (A): CB 17.548 17.548 18.392 -0.844 RESID 58 (A): H 7.701 7.701 7.972 -0.271 RESID 59 (I): N 117.672 117.672 118.796 -1.124 RESID 59 (I): HA 3.673 3.673 3.997 -0.324 RESID 59 (I): C 177.728 177.728 178.067 -0.339 RESID 59 (I): CA 63.978 63.978 64.184 -0.206 RESID 59 (I): CB 37.813 37.813 38.021 -0.208 RESID 59 (I): H 7.547 7.547 7.368 0.179 RESID 60 (M): N 117.653 117.653 116.587 1.066 RESID 60 (M): HA 4.098 4.098 4.129 -0.031 RESID 60 (M): C 178.085 178.085 176.924 1.161 RESID 60 (M): CA 58.060 58.060 58.006 0.054 RESID 60 (M): CB 32.178 32.178 32.377 -0.199 RESID 60 (M): H 7.718 7.718 7.861 -0.143 RESID 61 (A): N 118.874 118.874 121.019 -2.145 RESID 61 (A): HA 4.274 4.274 4.428 -0.154 RESID 61 (A): C 177.758 177.758 177.539 0.219 RESID 61 (A): CA 53.442 53.442 52.717 0.725 RESID 61 (A): CB 19.068 19.068 20.529 -1.461 RESID 61 (A): H 7.513 7.513 7.374 0.139 RESID 62 (D): N 115.735 115.735 119.584 -3.849 RESID 62 (D): HA 4.933 4.933 5.041 -0.108 RESID 62 (D): C 172.960 172.960 174.663 -1.703 RESID 62 (D): CA 51.124 51.124 51.569 -0.445 RESID 62 (D): CB 41.384 41.384 41.941 -0.557 RESID 62 (D): H 7.615 7.615 7.946 -0.331 RESID 63 (P): HA 4.446 4.446 4.365 0.081 RESID 63 (P): C 179.157 179.157 178.415 0.742 RESID 63 (P): CA 64.399 64.399 65.120 -0.720 RESID 63 (P): CB 32.260 32.260 32.248 0.012 RESID 64 (N): N 115.566 115.566 116.749 -1.183 RESID 64 (N): HA 4.552 4.552 4.386 0.166 RESID 64 (N): C 176.867 176.867 177.115 -0.248 RESID 64 (N): CA 55.321 55.321 56.422 -1.101 RESID 64 (N): CB 37.901 37.901 37.800 0.101 RESID 64 (N): H 8.094 8.094 8.660 -0.566 RESID 65 (K): N 118.691 118.691 118.960 -0.269 RESID 65 (K): HA 4.178 4.178 3.997 0.181 RESID 65 (K): C 175.844 175.844 177.875 -2.031 RESID 65 (K): CA 56.234 56.234 58.656 -2.422 RESID 65 (K): CB 32.877 32.877 31.734 1.143 RESID 65 (K): H 8.185 8.185 8.196 -0.011 RESID 66 (A): N 120.147 120.147 122.238 -2.091 RESID 66 (A): HA 3.042 3.042 3.498 -0.456 RESID 66 (A): C 176.697 176.697 178.583 -1.886 RESID 66 (A): CA 55.812 55.812 55.888 -0.076 RESID 66 (A): CB 18.234 18.234 17.868 0.366 RESID 66 (A): H 7.233 7.233 8.207 -0.974 RESID 67 (D): N 114.524 114.524 117.812 -3.288 RESID 67 (D): HA 4.173 4.173 4.425 -0.252 RESID 67 (D): C 178.071 178.071 178.302 -0.231 RESID 67 (D): CA 58.368 58.368 56.909 1.459 RESID 67 (D): CB 40.644 40.644 39.776 0.868 RESID 67 (D): H 8.114 8.114 7.999 0.115 RESID 68 (E): N 117.486 117.486 120.691 -3.205 RESID 68 (E): HA 3.893 3.893 3.871 0.022 RESID 68 (E): C 178.885 178.885 179.100 -0.215 RESID 68 (E): CA 58.745 58.745 59.076 -0.331 RESID 68 (E): CB 29.661 29.661 29.234 0.427 RESID 68 (E): H 7.846 7.846 7.379 0.467 RESID 69 (V): N 120.957 120.957 119.970 0.987 RESID 69 (V): HA 3.046 3.046 3.167 -0.121 RESID 69 (V): C 176.618 176.618 177.853 -1.235 RESID 69 (V): CA 66.453 66.453 65.679 0.774 RESID 69 (V): CB 31.039 31.039 30.314 0.725 RESID 69 (V): H 7.325 7.325 8.181 -0.856 RESID 70 (Y): N 117.638 117.638 118.206 -0.568 RESID 70 (Y): HA 4.175 4.175 3.964 0.211 RESID 70 (Y): C 178.493 178.493 178.114 0.379 RESID 70 (Y): CA 57.481 57.481 61.087 -3.606 RESID 70 (Y): CB 33.863 33.863 36.862 -2.999 RESID 70 (Y): H 8.483 8.483 7.390 1.093 RESID 71 (K): N 117.283 117.283 117.602 -0.319 RESID 71 (K): HA 4.214 4.214 4.090 0.124 RESID 71 (K): C 178.790 178.790 179.355 -0.565 RESID 71 (K): CA 59.793 59.793 58.865 0.927 RESID 71 (K): CB 32.507 32.507 32.057 0.450 RESID 71 (K): H 7.754 7.754 7.843 -0.089 RESID 72 (K): N 120.053 120.053 120.395 -0.342 RESID 72 (K): HA 4.141 4.141 3.998 0.143 RESID 72 (K): C 180.399 180.399 179.007 1.392 RESID 72 (K): CA 59.728 59.728 59.627 0.101 RESID 72 (K): CB 32.014 32.014 32.269 -0.255 RESID 72 (K): H 7.386 7.386 7.835 -0.449 RESID 73 (W): N 121.910 121.910 120.326 1.584 RESID 73 (W): HA 4.513 4.513 4.529 -0.016 RESID 73 (W): C 177.981 177.981 179.110 -1.129 RESID 73 (W): CA 57.915 57.915 60.513 -2.598 RESID 73 (W): CB 29.562 29.562 28.037 1.526 RESID 73 (W): H 8.659 8.659 8.248 0.411 RESID 74 (A): N 123.471 123.471 120.205 3.266 RESID 74 (A): HA 4.492 4.492 4.236 0.256 RESID 74 (A): C 182.881 182.881 179.875 3.006 RESID 74 (A): CA 55.349 55.349 55.219 0.130 RESID 74 (A): CB 18.392 18.392 18.418 -0.026 RESID 74 (A): H 9.137 9.137 8.189 0.948 RESID 75 (D): N 121.896 121.896 118.087 3.809 RESID 75 (D): HA 4.464 4.464 4.492 -0.028 RESID 75 (D): C 178.714 178.714 178.309 0.405 RESID 75 (D): CA 57.094 57.094 56.658 0.436 RESID 75 (D): CB 40.585 40.585 41.115 -0.531 RESID 75 (D): H 8.804 8.804 8.010 0.794 RESID 76 (K): N 118.966 118.966 117.440 1.526 RESID 76 (K): HA 4.029 4.029 4.056 -0.027 RESID 76 (K): C 176.868 176.868 177.573 -0.705 RESID 76 (K): CA 56.497 56.497 57.090 -0.593 RESID 76 (K): CB 31.685 31.685 32.976 -1.291 RESID 76 (K): H 7.630 7.630 8.064 -0.434 RESID 77 (G): N 107.310 107.310 105.944 1.366 RESID 77 (G): C 175.407 175.407 173.749 1.658 RESID 77 (G): CA 45.189 45.189 44.559 0.630 RESID 77 (G): H 7.901 7.901 8.006 -0.105 RESID 78 (Y): N 117.917 117.917 120.100 -2.183 RESID 78 (Y): HA 5.292 5.292 5.010 0.282 RESID 78 (Y): C 178.422 178.422 175.399 3.023 RESID 78 (Y): CA 55.545 55.545 57.005 -1.460 RESID 78 (Y): CB 36.781 36.781 40.647 -3.866 RESID 78 (Y): H 7.506 7.506 7.656 -0.150 RESID 79 (T): N 119.420 119.420 111.528 7.892 RESID 79 (T): HA 4.518 4.518 4.896 -0.378 RESID 79 (T): C 175.648 175.648 175.205 0.443 RESID 79 (T): CA 60.027 60.027 59.871 0.156 RESID 79 (T): CB 71.622 71.622 72.189 -0.567 RESID 79 (T): H 8.957 8.957 8.126 0.831 RESID 80 (L): N 119.655 119.655 122.138 -2.483 RESID 80 (L): HA 4.180 4.180 4.299 -0.119 RESID 80 (L): C 180.085 180.085 178.858 1.227 RESID 80 (L): CA 58.913 58.913 58.724 0.189 RESID 80 (L): CB 39.653 39.653 41.102 -1.450 RESID 80 (L): H 9.005 9.005 8.860 0.145 RESID 81 (T): N 115.259 115.259 113.583 1.676 RESID 81 (T): HA 3.939 3.939 3.956 -0.017 RESID 81 (T): C 177.000 177.000 176.979 0.021 RESID 81 (T): CA 66.349 66.349 66.204 0.145 RESID 81 (T): CB 68.591 68.591 68.203 0.388 RESID 81 (T): H 8.135 8.135 8.180 -0.045 RESID 82 (Q): N 121.304 121.304 119.787 1.517 RESID 82 (Q): HA 3.653 3.653 3.827 -0.174 RESID 82 (Q): C 178.354 178.354 177.950 0.404 RESID 82 (Q): CA 58.640 58.640 58.117 0.523 RESID 82 (Q): CB 28.914 28.914 28.055 0.859 RESID 82 (Q): H 7.641 7.641 7.539 0.102 RESID 83 (M): N 117.464 117.464 119.859 -2.395 RESID 83 (M): HA 4.425 4.425 3.970 0.455 RESID 83 (M): C 177.906 177.906 177.874 0.032 RESID 83 (M): CA 55.462 55.462 58.300 -2.838 RESID 83 (M): CB 29.014 29.014 32.278 -3.264 RESID 83 (M): H 8.665 8.665 8.532 0.133 RESID 84 (S): N 114.879 114.879 114.383 0.496 RESID 84 (S): HA 3.689 3.689 3.577 0.112 RESID 84 (S): C 176.666 176.666 176.564 0.102 RESID 84 (S): CA 61.347 61.347 61.748 -0.401 RESID 84 (S): CB 62.356 62.356 62.028 0.328 RESID 84 (S): H 8.607 8.607 8.586 0.021 RESID 85 (N): N 117.904 117.904 120.737 -2.833 RESID 85 (N): HA 4.415 4.415 4.299 0.116 RESID 85 (N): C 177.997 177.997 177.460 0.537 RESID 85 (N): CA 55.953 55.953 55.743 0.209 RESID 85 (N): CB 38.260 38.260 38.213 0.047 RESID 85 (N): H 7.204 7.204 7.736 -0.532 RESID 86 (F): N 118.316 118.316 118.692 -0.376 RESID 86 (F): HA 4.428 4.428 4.076 0.352 RESID 86 (F): C 177.478 177.478 177.076 0.402 RESID 86 (F): CA 58.394 58.394 60.608 -2.214 RESID 86 (F): CB 38.835 38.835 38.249 0.586 RESID 86 (F): H 8.367 8.367 7.572 0.795 RESID 87 (L): N 112.533 112.533 117.293 -4.760 RESID 87 (L): HA 4.100 4.100 3.714 0.386 RESID 87 (L): C 176.474 176.474 177.596 -1.122 RESID 87 (L): CA 54.549 54.549 56.410 -1.861 RESID 87 (L): CB 41.371 41.371 41.832 -0.461 RESID 87 (L): H 7.778 7.778 8.202 -0.424 RESID 88 (K): N 119.798 119.798 119.032 0.766 RESID 88 (K): HA 4.248 4.248 4.127 0.121 RESID 88 (K): C 176.594 176.594 175.948 0.646 RESID 88 (K): CA 57.674 57.674 57.262 0.412 RESID 88 (K): CB 32.671 32.671 32.328 0.343 RESID 88 (K): H 7.328 7.328 7.695 -0.367 RESID 89 (S): N 117.937 117.937 120.167 -2.230 RESID 89 (S): HA 4.785 4.785 4.531 0.254 RESID 89 (S): CA 57.375 57.375 57.851 -0.476 RESID 89 (S): CB 64.838 64.838 63.209 1.629 RESID 89 (S): H 8.197 8.197 8.853 -0.656 RESID 90 (K): HA 4.154 4.154 4.089 0.065 RESID 90 (K): C 177.472 177.472 175.237 2.235 RESID 90 (K): CA 58.394 58.394 57.629 0.765 RESID 90 (K): CB 31.767 31.767 31.041 0.726 RESID 90 (K): H 7.981 7.981 8.461 -0.480 RESID 91 (T): N 113.435 113.435 112.674 0.761 RESID 91 (T): HA 4.342 4.342 4.431 -0.089 RESID 91 (T): C 174.236 174.236 174.056 0.180 RESID 91 (T): CA 61.203 61.203 61.059 0.144 RESID 91 (T): CB 69.254 69.254 69.819 -0.565 RESID 91 (T): H 7.942 7.942 7.691 0.251 RESID 92 (A): N 129.685 129.685 126.433 3.252 RESID 92 (A): HA 4.178 4.178 4.435 -0.257 RESID 92 (A): C 178.710 178.710 177.101 1.609 RESID 92 (A): CA 53.583 53.583 51.489 2.095 RESID 92 (A): CB 18.081 18.081 17.484 0.597 RESID 92 (A): H 8.603 8.603 8.618 -0.015 RESID 93 (G): N 109.919 109.919 108.066 1.853 RESID 93 (G): C 176.310 176.310 174.010 2.300 RESID 93 (G): CA 45.505 45.505 45.028 0.477 RESID 93 (G): H 8.823 8.823 7.863 0.960 RESID 94 (K): N 120.949 120.949 122.488 -1.539 RESID 94 (K): HA 3.792 3.792 4.274 -0.482 RESID 94 (K): C 177.630 177.630 176.214 1.416 RESID 94 (K): CA 59.606 59.606 56.296 3.310 RESID 94 (K): CB 33.246 33.246 33.263 -0.017 RESID 94 (K): H 7.501 7.501 8.360 -0.859 RESID 95 (Y): N 113.034 113.034 117.984 -4.950 RESID 95 (Y): HA 5.047 5.047 4.840 0.207 RESID 95 (Y): C 176.649 176.649 175.316 1.333 RESID 95 (Y): CA 56.936 56.936 56.590 0.346 RESID 95 (Y): CB 39.000 39.000 38.463 0.537 RESID 95 (Y): H 8.670 8.670 8.199 0.471 RESID 96 (D): N 123.097 123.097 122.007 1.090 RESID 96 (D): HA 4.329 4.329 4.542 -0.213 RESID 96 (D): C 178.087 178.087 178.435 -0.348 RESID 96 (D): CA 58.619 58.619 56.917 1.702 RESID 96 (D): CB 39.570 39.570 40.963 -1.393 RESID 96 (D): H 7.756 7.756 8.551 -0.795 RESID 97 (R): N 118.384 118.384 120.068 -1.684 RESID 97 (R): HA 4.262 4.262 4.216 0.046 RESID 97 (R): C 179.927 179.927 178.355 1.572 RESID 97 (R): CA 59.746 59.746 58.910 0.836 RESID 97 (R): CB 29.794 29.794 29.833 -0.039 RESID 97 (R): H 8.897 8.897 8.592 0.305 RESID 98 (V): N 119.642 119.642 118.854 0.788 RESID 98 (V): HA 3.938 3.938 4.057 -0.119 RESID 98 (V): C 179.630 179.630 178.475 1.155 RESID 98 (V): CA 65.804 65.804 65.931 -0.127 RESID 98 (V): CB 32.054 32.054 31.567 0.487 RESID 98 (V): H 7.578 7.578 7.862 -0.284 RESID 99 (Y): N 122.432 122.432 120.691 1.741 RESID 99 (Y): HA 3.934 3.934 4.090 -0.156 RESID 99 (Y): C 176.400 176.400 177.818 -1.418 RESID 99 (Y): CA 62.906 62.906 61.812 1.093 RESID 99 (Y): CB 38.322 38.322 38.348 -0.026 RESID 99 (Y): H 8.635 8.635 8.266 0.369 RESID 100 (N): N 117.211 117.211 118.085 -0.874 RESID 100 (N): HA 4.286 4.286 4.166 0.120 RESID 100 (N): C 178.488 178.488 177.876 0.612 RESID 100 (N): CA 55.856 55.856 56.707 -0.851 RESID 100 (N): CB 37.849 37.849 37.526 0.323 RESID 100 (N): H 9.024 9.024 8.379 0.645 RESID 101 (G): N 105.413 105.413 108.005 -2.592 RESID 101 (G): C 175.833 175.833 175.863 -0.030 RESID 101 (G): CA 47.032 47.032 47.166 -0.134 RESID 101 (G): H 7.908 7.908 8.181 -0.273 RESID 102 (Y): N 126.373 126.373 122.631 3.742 RESID 102 (Y): HA 3.467 3.467 4.135 -0.668 RESID 102 (Y): C 176.016 176.016 177.648 -1.632 RESID 102 (Y): CA 59.553 59.553 59.953 -0.400 RESID 102 (Y): CB 37.890 37.890 38.361 -0.471 RESID 102 (Y): H 7.581 7.581 7.613 -0.032 RESID 103 (V): N 117.870 117.870 119.305 -1.435 RESID 103 (V): HA 3.142 3.142 3.289 -0.147 RESID 103 (V): C 178.786 178.786 178.016 0.770 RESID 103 (V): CA 66.577 66.577 66.829 -0.252 RESID 103 (V): CB 31.747 31.747 31.459 0.288 RESID 103 (V): H 7.510 7.510 7.597 -0.087 RESID 104 (I): N 116.770 116.770 118.236 -1.466 RESID 104 (I): HA 3.692 3.692 3.546 0.146 RESID 104 (I): C 178.703 178.703 178.170 0.533 RESID 104 (I): CA 63.837 63.837 64.926 -1.089 RESID 104 (I): CB 37.932 37.932 37.472 0.460 RESID 104 (I): H 7.056 7.056 7.273 -0.217 RESID 105 (H): N 121.324 121.324 118.907 2.417 RESID 105 (H): HA 3.952 3.952 4.273 -0.321 RESID 105 (H): C 176.974 176.974 178.274 -1.300 RESID 105 (H): CA 60.150 60.150 59.706 0.444 RESID 105 (H): CB 30.524 30.524 29.990 0.534 RESID 105 (H): H 7.864 7.864 7.877 -0.013 RESID 106 (L): N 115.126 115.126 120.222 -5.096 RESID 106 (L): HA 3.835 3.835 4.195 -0.360 RESID 106 (L): C 177.315 177.315 178.185 -0.870 RESID 106 (L): CA 55.707 55.707 57.168 -1.461 RESID 106 (L): CB 42.041 42.041 41.776 0.265 RESID 106 (L): H 7.517 7.517 8.363 -0.846 RESID 107 (D): N 119.221 119.221 118.126 1.095 RESID 107 (D): HA 4.501 4.501 4.394 0.107 RESID 107 (D): C 175.224 175.224 176.732 -1.508 RESID 107 (D): CA 54.618 54.618 55.455 -0.837 RESID 107 (D): CB 40.765 40.765 40.653 0.112 RESID 107 (D): H 7.512 7.512 7.909 -0.397 N HA C CA CB H RESID 7 (G): -0.403 ----- 1.046 -0.048 ----- -0.257 RESID 8 (N): 1.685 0.090 0.906 -0.513 -2.312 -0.150 RESID 9 (V): 1.654 0.431 1.722 -0.727 1.658 -0.243 RESID 10 (D): 1.594 -0.081 0.462 -0.777 0.507 0.006 RESID 11 (S): -1.629 -0.378 1.901 0.720 -0.554 -0.065 RESID 12 (N): 2.285 -0.439 2.683 0.990 -0.958 -0.287 RESID 13 (Q): 0.739 -0.436 2.166 1.326 -2.583 -0.319 RESID 14 (N): 0.627 -0.216 1.342 0.403 -1.125 -0.289 RESID 15 (K): 0.468 -0.580 1.213 1.348 -1.121 -0.177 RESID 16 (A): 0.872 -0.424 1.204 1.218 -1.578 -0.345 RESID 17 (S): -1.075 -0.089 -0.034 0.032 -0.127 -0.120 RESID 18 (M): 2.652 0.235 2.289 0.700 1.772 0.015 RESID 19 (L): 2.071 -0.300 1.857 0.682 -0.784 0.264 RESID 20 (Q): -3.294 -0.293 1.787 1.687 -0.837 -0.283 RESID 21 (A): 1.436 -0.076 0.550 1.182 -0.517 -0.314 RESID 22 (R): 0.082 -0.142 0.625 0.838 0.100 -0.374 RESID 23 (L): -3.343 -0.012 0.976 0.119 -0.649 -0.464 RESID 24 (N): 2.829 -0.165 1.547 1.347 -1.862 0.196 RESID 25 (D): -0.979 -0.050 1.839 0.891 -1.846 -0.140 RESID 26 (E): -3.183 -0.100 1.273 0.875 -0.225 -0.229 RESID 27 (A): -4.471 -0.298 1.110 1.614 -1.178 -0.050 RESID 28 (G): -1.369 ----- 0.284 0.765 ----- -0.114 RESID 29 (G): -0.220 ----- 0.422 1.028 ----- 0.282 RESID 30 (T): -5.952 -0.140 0.150 -0.259 1.117 -0.288 RESID 31 (R): -0.528 -0.329 -0.425 1.544 -1.563 0.422 RESID 32 (L): -0.088 -0.115 1.482 0.734 1.338 -0.406 RESID 33 (L): 1.857 -0.308 1.086 0.506 -2.738 0.733 RESID 34 (R): -1.662 -0.319 -0.121 0.631 1.429 -0.146 RESID 35 (V): 4.605 0.106 -0.680 -1.822 0.656 -0.196 RESID 36 (H): 5.033 0.031 0.624 -0.177 -0.417 0.309 RESID 37 (H): ----- -0.262 1.497 0.914 -2.216 ----- RESID 38 (E): 2.690 -0.265 -0.291 0.702 0.070 0.012 RESID 39 (S): -1.467 0.048 0.122 0.790 0.062 0.063 RESID 40 (D): 2.173 -0.088 1.130 0.806 -0.848 0.020 RESID 41 (T): -5.790 -0.329 1.100 1.432 -0.134 -0.171 RESID 42 (E): -3.452 0.224 1.014 -0.484 -0.383 -0.236 RESID 43 (E): -2.424 -0.115 0.802 1.094 -0.482 -0.181 RESID 44 (R): -1.710 0.118 -0.026 -0.212 1.327 -0.068 RESID 45 (G): -5.402 ----- -0.133 0.494 ----- -0.335 RESID 46 (F): -1.738 0.330 1.121 -1.400 -0.234 0.465 RESID 47 (L): 2.744 0.261 1.164 -0.451 -0.058 0.214 RESID 48 (E): 2.321 0.315 -0.842 -0.230 0.317 -0.063 RESID 49 (K): 0.393 -0.447 -0.867 0.407 0.032 -0.328 RESID 50 (A): -0.615 0.072 1.224 0.117 0.136 0.628 RESID 51 (A): 0.718 0.294 1.254 0.053 0.144 0.382 RESID 52 (V): 1.661 0.146 0.182 0.585 0.026 0.368 RESID 53 (K): 1.687 -0.082 -0.226 2.002 0.560 0.264 RESID 54 (K): -0.970 0.069 1.145 0.385 0.159 -0.278 RESID 55 (M): 3.204 0.318 -0.793 -0.179 2.088 -0.683 RESID 56 (A): 0.823 -0.028 0.322 0.744 0.642 1.413 RESID 57 (K): -2.632 -0.057 0.339 0.386 -0.009 0.420 RESID 58 (A): 2.407 0.167 1.485 0.093 -0.844 -0.271 RESID 59 (I): -1.124 -0.324 -0.339 -0.206 -0.208 0.179 RESID 60 (M): 1.066 -0.031 1.161 0.054 -0.199 -0.143 RESID 61 (A): -2.145 -0.154 0.219 0.725 -1.461 0.139 RESID 62 (D): -3.849 -0.108 -1.703 -0.445 -0.557 -0.331 RESID 63 (P): ----- 0.081 0.742 -0.720 0.012 ----- RESID 64 (N): -1.183 0.166 -0.248 -1.101 0.101 -0.566 RESID 65 (K): -0.269 0.181 -2.031 -2.422 1.143 -0.011 RESID 66 (A): -2.091 -0.456 -1.886 -0.076 0.366 -0.974 RESID 67 (D): -3.288 -0.252 -0.231 1.459 0.868 0.115 RESID 68 (E): -3.205 0.022 -0.215 -0.331 0.427 0.467 RESID 69 (V): 0.987 -0.121 -1.235 0.774 0.725 -0.856 RESID 70 (Y): -0.568 0.211 0.379 -3.606 -2.999 1.093 RESID 71 (K): -0.319 0.124 -0.565 0.927 0.450 -0.089 RESID 72 (K): -0.342 0.143 1.392 0.101 -0.255 -0.449 RESID 73 (W): 1.584 -0.016 -1.129 -2.598 1.526 0.411 RESID 74 (A): 3.266 0.256 3.006 0.130 -0.026 0.948 RESID 75 (D): 3.809 -0.028 0.405 0.436 -0.531 0.794 RESID 76 (K): 1.526 -0.027 -0.705 -0.593 -1.291 -0.434 RESID 77 (G): 1.366 ----- 1.658 0.630 ----- -0.105 RESID 78 (Y): -2.183 0.282 3.023 -1.460 -3.866 -0.150 RESID 79 (T): 7.892 -0.378 0.443 0.156 -0.567 0.831 RESID 80 (L): -2.483 -0.119 1.227 0.189 -1.450 0.145 RESID 81 (T): 1.676 -0.017 0.021 0.145 0.388 -0.045 RESID 82 (Q): 1.517 -0.174 0.404 0.523 0.859 0.102 RESID 83 (M): -2.395 0.455 0.032 -2.838 -3.264 0.133 RESID 84 (S): 0.496 0.112 0.102 -0.401 0.328 0.021 RESID 85 (N): -2.833 0.116 0.537 0.209 0.047 -0.532 RESID 86 (F): -0.376 0.352 0.402 -2.214 0.586 0.795 RESID 87 (L): -4.760 0.386 -1.122 -1.861 -0.461 -0.424 RESID 88 (K): 0.766 0.121 0.646 0.412 0.343 -0.367 RESID 89 (S): -2.230 0.254 ----- -0.476 1.629 -0.656 RESID 90 (K): ----- 0.065 2.235 0.765 0.726 -0.480 RESID 91 (T): 0.761 -0.089 0.180 0.144 -0.565 0.251 RESID 92 (A): 3.252 -0.257 1.609 2.095 0.597 -0.015 RESID 93 (G): 1.853 ----- 2.300 0.477 ----- 0.960 RESID 94 (K): -1.539 -0.482 1.416 3.310 -0.017 -0.859 RESID 95 (Y): -4.950 0.207 1.333 0.346 0.537 0.471 RESID 96 (D): 1.090 -0.213 -0.348 1.702 -1.393 -0.795 RESID 97 (R): -1.684 0.046 1.572 0.836 -0.039 0.305 RESID 98 (V): 0.788 -0.119 1.155 -0.127 0.487 -0.284 RESID 99 (Y): 1.741 -0.156 -1.418 1.093 -0.026 0.369 RESID 100 (N): -0.874 0.120 0.612 -0.851 0.323 0.645 RESID 101 (G): -2.592 ----- -0.030 -0.134 ----- -0.273 RESID 102 (Y): 3.742 -0.668 -1.632 -0.400 -0.471 -0.032 RESID 103 (V): -1.435 -0.147 0.770 -0.252 0.288 -0.087 RESID 104 (I): -1.466 0.146 0.533 -1.089 0.460 -0.217 RESID 105 (H): 2.417 -0.321 -1.300 0.444 0.534 -0.013 RESID 106 (L): -5.096 -0.360 -0.870 -1.461 0.265 -0.846 RESID 107 (D): 1.095 0.107 -1.508 -0.837 0.112 -0.397 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 98 Average Difference: 0.160 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 109 Average Difference: 0.009 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 101 Average Difference: -0.537 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 102 Average Difference: -0.173 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 95 Average Difference: 0.210 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 99 Average Difference: 0.027 +/- 0.443 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.370 -0.890 RESID 6 (S): C 174.995 174.995 173.922 1.073 RESID 6 (S): CA 58.675 58.675 57.310 1.365 RESID 6 (S): CB 63.822 63.822 64.653 -0.831 RESID 7 (G): N 110.458 110.458 108.430 2.028 RESID 7 (G): C 173.853 173.853 173.689 0.164 RESID 7 (G): CA 45.347 45.347 44.504 0.843 RESID 7 (G): H 8.394 8.394 8.766 -0.372 RESID 8 (N): N 119.020 119.020 117.391 1.629 RESID 8 (N): HA 4.757 4.757 4.812 -0.055 RESID 8 (N): C 175.389 175.389 175.957 -0.568 RESID 8 (N): CA 53.231 53.231 52.616 0.615 RESID 8 (N): CB 38.959 38.959 39.231 -0.272 RESID 8 (N): H 8.308 8.308 8.347 -0.039 RESID 9 (V): N 120.281 120.281 121.925 -1.644 RESID 9 (V): HA 4.115 4.115 3.815 0.300 RESID 9 (V): C 175.980 175.980 175.331 0.649 RESID 9 (V): CA 62.468 62.468 62.484 -0.016 RESID 9 (V): CB 32.712 32.712 32.719 -0.007 RESID 9 (V): H 8.173 8.173 7.829 0.344 RESID 10 (D): N 123.840 123.840 126.017 -2.177 RESID 10 (D): HA 4.624 4.624 4.698 -0.074 RESID 10 (D): C 176.599 176.599 175.442 1.157 RESID 10 (D): CA 54.390 54.390 54.380 0.010 RESID 10 (D): CB 41.343 41.343 41.732 -0.389 RESID 10 (D): H 8.418 8.418 8.256 0.162 RESID 11 (S): N 117.003 117.003 114.671 2.332 RESID 11 (S): HA 4.395 4.395 4.635 -0.240 RESID 11 (S): C 174.834 174.834 172.826 2.008 RESID 11 (S): CA 58.886 58.886 57.221 1.665 RESID 11 (S): CB 63.740 63.740 64.792 -1.052 RESID 11 (S): H 8.312 8.312 8.307 0.005 RESID 12 (N): N 120.512 120.512 119.601 0.911 RESID 12 (N): HA 4.685 4.685 4.620 0.065 RESID 12 (N): C 175.646 175.646 174.348 1.298 RESID 12 (N): CA 53.793 53.793 54.014 -0.222 RESID 12 (N): CB 38.630 38.630 38.798 -0.168 RESID 12 (N): H 8.511 8.511 8.519 -0.008 RESID 13 (Q): N 120.057 120.057 118.511 1.546 RESID 13 (Q): HA 4.238 4.238 4.430 -0.192 RESID 13 (Q): C 175.988 175.988 174.626 1.362 RESID 13 (Q): CA 56.447 56.447 54.964 1.483 RESID 13 (Q): CB 29.137 29.137 31.252 -2.115 RESID 13 (Q): H 8.258 8.258 8.319 -0.061 RESID 14 (N): N 119.323 119.323 118.849 0.474 RESID 14 (N): HA 4.685 4.685 4.903 -0.218 RESID 14 (N): C 175.552 175.552 174.038 1.514 RESID 14 (N): CA 53.565 53.565 52.757 0.808 RESID 14 (N): CB 38.763 38.763 39.360 -0.597 RESID 14 (N): H 8.377 8.377 8.468 -0.091 RESID 15 (K): N 121.938 121.938 119.649 2.289 RESID 15 (K): HA 4.214 4.214 4.562 -0.348 RESID 15 (K): C 176.933 176.933 175.232 1.701 RESID 15 (K): CA 57.235 57.235 55.585 1.650 RESID 15 (K): CB 32.753 32.753 34.383 -1.630 RESID 15 (K): H 8.224 8.224 8.413 -0.189 RESID 16 (A): N 123.956 123.956 124.476 -0.520 RESID 16 (A): HA 4.274 4.274 4.560 -0.286 RESID 16 (A): C 178.593 178.593 177.278 1.315 RESID 16 (A): CA 53.442 53.442 51.614 1.828 RESID 16 (A): CB 18.863 18.863 20.341 -1.478 RESID 16 (A): H 8.292 8.292 8.323 -0.031 RESID 17 (S): N 114.462 114.462 116.255 -1.793 RESID 17 (S): HA 4.365 4.365 4.463 -0.098 RESID 17 (S): C 175.370 175.370 174.185 1.185 RESID 17 (S): CA 59.077 59.077 58.324 0.753 RESID 17 (S): CB 63.383 63.383 63.300 0.083 RESID 17 (S): H 8.200 8.200 8.643 -0.443 RESID 18 (M): N 121.999 121.999 121.311 0.688 RESID 18 (M): HA 4.429 4.429 4.525 -0.096 RESID 18 (M): C 176.829 176.829 174.888 1.941 RESID 18 (M): CA 56.357 56.357 54.825 1.532 RESID 18 (M): CB 32.630 32.630 31.223 1.407 RESID 18 (M): H 8.214 8.214 7.804 0.410 RESID 19 (L): N 122.083 122.083 124.362 -2.279 RESID 19 (L): HA 4.256 4.256 4.495 -0.239 RESID 19 (L): C 177.774 177.774 175.111 2.663 RESID 19 (L): CA 56.111 56.111 55.039 1.072 RESID 19 (L): CB 42.041 42.041 45.719 -3.678 RESID 19 (L): H 8.076 8.076 7.809 0.267 RESID 20 (Q): N 120.123 120.123 116.613 3.510 RESID 20 (Q): HA 4.207 4.207 4.071 0.136 RESID 20 (Q): C 176.166 176.166 174.321 1.845 RESID 20 (Q): CA 56.409 56.409 56.534 -0.125 RESID 20 (Q): CB 29.196 29.196 27.316 1.880 RESID 20 (Q): H 8.174 8.174 8.420 -0.246 RESID 21 (A): N 124.216 124.216 123.360 0.856 RESID 21 (A): HA 4.254 4.254 4.580 -0.326 RESID 21 (A): C 178.034 178.034 176.489 1.545 RESID 21 (A): CA 53.126 53.126 51.750 1.376 RESID 21 (A): CB 19.071 19.071 18.799 0.272 RESID 21 (A): H 8.151 8.151 8.266 -0.115 RESID 22 (R): N 119.591 119.591 121.705 -2.114 RESID 22 (R): HA 4.308 4.308 4.757 -0.449 RESID 22 (R): C 176.750 176.750 174.816 1.934 RESID 22 (R): CA 56.427 56.427 55.726 0.701 RESID 22 (R): CB 30.616 30.616 32.456 -1.840 RESID 22 (R): H 8.147 8.147 8.601 -0.454 RESID 23 (L): N 122.553 122.553 121.137 1.416 RESID 23 (L): HA 4.274 4.274 4.813 -0.539 RESID 23 (L): C 177.547 177.547 175.281 2.266 RESID 23 (L): CA 55.690 55.690 54.100 1.590 RESID 23 (L): CB 42.082 42.082 43.968 -1.886 RESID 23 (L): H 8.220 8.220 8.398 -0.178 RESID 24 (N): N 118.666 118.666 120.119 -1.453 RESID 24 (N): HA 4.673 4.673 4.949 -0.276 RESID 24 (N): C 175.246 175.246 175.127 0.119 RESID 24 (N): CA 53.565 53.565 53.248 0.317 RESID 24 (N): CB 38.836 38.836 39.762 -0.926 RESID 24 (N): H 8.351 8.351 8.419 -0.068 RESID 25 (D): N 120.897 120.897 122.556 -1.659 RESID 25 (D): HA 4.576 4.576 4.489 0.087 RESID 25 (D): C 176.732 176.732 175.948 0.784 RESID 25 (D): CA 54.706 54.706 55.923 -1.217 RESID 25 (D): CB 41.219 41.219 41.092 0.127 RESID 25 (D): H 8.234 8.234 8.697 -0.463 RESID 26 (E): N 121.168 121.168 119.289 1.879 RESID 26 (E): HA 4.214 4.214 4.367 -0.153 RESID 26 (E): C 176.857 176.857 174.559 2.298 RESID 26 (E): CA 57.247 57.247 56.586 0.661 RESID 26 (E): CB 29.959 29.959 31.034 -1.075 RESID 26 (E): H 8.368 8.368 7.812 0.556 RESID 27 (A): N 124.100 124.100 126.517 -2.417 RESID 27 (A): HA 4.317 4.317 4.860 -0.543 RESID 27 (A): C 178.520 178.520 176.491 2.029 RESID 27 (A): CA 52.986 52.986 52.153 0.833 RESID 27 (A): CB 18.945 18.945 20.056 -1.111 RESID 27 (A): H 8.289 8.289 8.568 -0.279 RESID 28 (G): N 107.844 107.844 109.356 -1.512 RESID 28 (G): C 175.019 175.019 173.308 1.711 RESID 28 (G): CA 45.628 45.628 44.677 0.951 RESID 28 (G): H 8.315 8.315 8.298 0.017 RESID 29 (G): N 108.754 108.754 107.443 1.311 RESID 29 (G): C 174.659 174.659 173.146 1.513 RESID 29 (G): CA 45.487 45.487 45.885 -0.398 RESID 29 (G): H 8.266 8.266 9.375 -1.109 RESID 30 (T): N 114.068 114.068 114.226 -0.158 RESID 30 (T): HA 4.301 4.301 4.539 -0.238 RESID 30 (T): C 174.789 174.789 173.403 1.386 RESID 30 (T): CA 62.327 62.327 61.706 0.620 RESID 30 (T): CB 69.553 69.553 70.133 -0.580 RESID 30 (T): H 8.111 8.111 8.049 0.062 RESID 31 (R): N 123.536 123.536 122.766 0.770 RESID 31 (R): HA 4.299 4.299 4.892 -0.593 RESID 31 (R): C 176.125 176.125 174.879 1.246 RESID 31 (R): CA 56.462 56.462 55.671 0.791 RESID 31 (R): CB 30.657 30.657 31.118 -0.461 RESID 31 (R): H 8.343 8.343 8.477 -0.134 RESID 32 (L): N 122.865 122.865 123.344 -0.479 RESID 32 (L): HA 4.319 4.319 4.588 -0.269 RESID 32 (L): C 177.036 177.036 175.751 1.285 RESID 32 (L): CA 55.233 55.233 54.071 1.162 RESID 32 (L): CB 42.264 42.264 44.157 -1.893 RESID 32 (L): H 8.203 8.203 8.085 0.118 RESID 33 (L): N 123.054 123.054 121.956 1.098 RESID 33 (L): HA 4.336 4.336 4.876 -0.540 RESID 33 (L): C 177.022 177.022 176.437 0.585 RESID 33 (L): CA 55.069 55.069 54.343 0.726 RESID 33 (L): CB 42.288 42.288 42.643 -0.355 RESID 33 (L): H 8.150 8.150 8.380 -0.230 RESID 34 (R): N 122.226 122.226 123.109 -0.883 RESID 34 (R): HA 4.337 4.337 4.318 0.019 RESID 34 (R): C 175.950 175.950 175.096 0.854 RESID 34 (R): CA 55.918 55.918 55.776 0.142 RESID 34 (R): CB 30.781 30.781 31.120 -0.339 RESID 34 (R): H 8.248 8.248 8.322 -0.074 RESID 35 (V): N 121.294 121.294 121.906 -0.612 RESID 35 (V): HA 4.041 4.041 4.297 -0.256 RESID 35 (V): C 175.709 175.709 175.024 0.685 RESID 35 (V): CA 62.240 62.240 62.575 -0.335 RESID 35 (V): CB 32.753 32.753 32.539 0.214 RESID 35 (V): H 8.107 8.107 8.275 -0.168 RESID 36 (H): N 123.522 123.522 118.765 4.757 RESID 36 (H): HA 4.598 4.598 4.416 0.182 RESID 36 (H): C 174.825 174.825 174.562 0.263 RESID 36 (H): CA 56.111 56.111 56.441 -0.331 RESID 36 (H): CB 30.944 30.944 28.793 2.151 RESID 36 (H): H 8.410 8.410 8.122 0.288 RESID 37 (H): HA 4.600 4.600 4.463 0.137 RESID 37 (H): C 175.173 175.173 175.420 -0.247 RESID 37 (H): CA 56.217 56.217 56.708 -0.491 RESID 37 (H): CB 31.027 31.027 31.213 -0.186 RESID 38 (E): N 122.826 122.826 120.070 2.756 RESID 38 (E): HA 4.255 4.255 4.443 -0.188 RESID 38 (E): C 176.483 176.483 175.273 1.210 RESID 38 (E): CA 56.919 56.919 56.269 0.650 RESID 38 (E): CB 30.328 30.328 30.632 -0.304 RESID 38 (E): H 8.569 8.569 8.308 0.261 RESID 39 (S): N 116.398 116.398 114.185 2.213 RESID 39 (S): HA 4.454 4.454 3.838 0.616 RESID 39 (S): C 174.497 174.497 174.210 0.287 RESID 39 (S): CA 58.552 58.552 58.081 0.471 RESID 39 (S): CB 64.028 64.028 62.510 1.518 RESID 39 (S): H 8.444 8.444 7.650 0.794 RESID 40 (D): N 122.831 122.831 119.014 3.817 RESID 40 (D): HA 4.672 4.672 4.324 0.348 RESID 40 (D): C 176.783 176.783 176.998 -0.215 RESID 40 (D): CA 54.759 54.759 56.600 -1.841 RESID 40 (D): CB 41.014 41.014 40.963 0.051 RESID 40 (D): H 8.469 8.469 8.498 -0.029 RESID 41 (T): N 113.679 113.679 113.739 -0.060 RESID 41 (T): HA 4.181 4.181 4.389 -0.208 RESID 41 (T): C 175.314 175.314 174.219 1.095 RESID 41 (T): CA 62.819 62.819 60.912 1.907 RESID 41 (T): CB 69.576 69.576 67.855 1.722 RESID 41 (T): H 8.066 8.066 7.732 0.334 RESID 42 (E): N 122.776 122.776 126.674 -3.898 RESID 42 (E): HA 4.208 4.208 4.154 0.054 RESID 42 (E): C 177.129 177.129 176.656 0.473 RESID 42 (E): CA 57.322 57.322 56.679 0.643 RESID 42 (E): CB 30.000 30.000 30.199 -0.199 RESID 42 (E): H 8.343 8.343 8.252 0.091 RESID 43 (E): N 121.898 121.898 120.467 1.431 RESID 43 (E): HA 4.211 4.211 4.424 -0.213 RESID 43 (E): C 177.313 177.313 178.586 -1.273 RESID 43 (E): CA 57.453 57.453 57.680 -0.227 RESID 43 (E): CB 29.959 29.959 29.883 0.076 RESID 43 (E): H 8.397 8.397 8.816 -0.419 RESID 44 (R): N 121.336 121.336 119.910 1.426 RESID 44 (R): HA 4.226 4.226 4.102 0.124 RESID 44 (R): C 178.048 178.048 178.700 -0.652 RESID 44 (R): CA 57.779 57.779 59.300 -1.522 RESID 44 (R): CB 30.366 30.366 29.549 0.817 RESID 44 (R): H 8.401 8.401 8.684 -0.283 RESID 45 (G): N 109.098 109.098 105.370 3.728 RESID 45 (G): C 175.522 175.522 175.618 -0.096 RESID 45 (G): CA 46.400 46.400 45.989 0.411 RESID 45 (G): H 8.536 8.536 8.134 0.402 RESID 46 (F): N 121.592 121.592 123.543 -1.951 RESID 46 (F): HA 4.417 4.417 4.083 0.334 RESID 46 (F): C 177.561 177.561 176.907 0.654 RESID 46 (F): CA 60.080 60.080 60.685 -0.605 RESID 46 (F): CB 38.911 38.911 39.063 -0.152 RESID 46 (F): H 8.071 8.071 7.597 0.474 RESID 47 (L): N 121.344 121.344 118.569 2.775 RESID 47 (L): HA 4.042 4.042 3.364 0.678 RESID 47 (L): C 179.621 179.621 178.389 1.232 RESID 47 (L): CA 57.460 57.460 58.017 -0.557 RESID 47 (L): CB 41.637 41.637 41.487 0.150 RESID 47 (L): H 8.215 8.215 8.538 -0.323 RESID 48 (E): N 121.986 121.986 119.830 2.156 RESID 48 (E): HA 3.988 3.988 3.669 0.319 RESID 48 (E): C 177.573 177.573 178.243 -0.670 RESID 48 (E): CA 59.307 59.307 59.380 -0.073 RESID 48 (E): CB 29.648 29.648 29.235 0.413 RESID 48 (E): H 8.225 8.225 7.655 0.570 RESID 49 (K): N 118.759 118.759 118.418 0.341 RESID 49 (K): HA 3.243 3.243 3.281 -0.038 RESID 49 (K): C 177.659 177.659 178.614 -0.955 RESID 49 (K): CA 59.886 59.886 58.603 1.283 RESID 49 (K): CB 32.302 32.302 32.282 0.020 RESID 49 (K): H 7.790 7.790 7.847 -0.057 RESID 50 (A): N 120.023 120.023 121.350 -1.327 RESID 50 (A): HA 3.959 3.959 3.858 0.101 RESID 50 (A): C 180.486 180.486 179.171 1.315 RESID 50 (A): CA 54.882 54.882 54.592 0.290 RESID 50 (A): CB 17.877 17.877 17.704 0.173 RESID 50 (A): H 7.798 7.798 7.552 0.246 RESID 51 (A): N 121.955 121.955 121.813 0.142 RESID 51 (A): HA 4.113 4.113 3.816 0.297 RESID 51 (A): C 180.762 180.762 179.614 1.148 RESID 51 (A): CA 55.111 55.111 55.205 -0.094 RESID 51 (A): CB 18.041 18.041 17.926 0.115 RESID 51 (A): H 7.809 7.809 8.190 -0.381 RESID 52 (V): N 120.415 120.415 117.226 3.189 RESID 52 (V): HA 3.650 3.650 3.667 -0.017 RESID 52 (V): C 178.567 178.567 178.282 0.285 RESID 52 (V): CA 67.227 67.227 66.673 0.554 RESID 52 (V): CB 31.110 31.110 30.291 0.820 RESID 52 (V): H 7.944 7.944 7.501 0.443 RESID 53 (K): N 119.231 119.231 118.677 0.554 RESID 53 (K): HA 3.564 3.564 3.827 -0.263 RESID 53 (K): C 178.546 178.546 178.979 -0.433 RESID 53 (K): CA 60.720 60.720 59.189 1.531 RESID 53 (K): CB 32.251 32.251 31.650 0.601 RESID 53 (K): H 8.132 8.132 7.523 0.609 RESID 54 (K): N 119.514 119.514 120.621 -1.107 RESID 54 (K): HA 3.993 3.993 4.075 -0.082 RESID 54 (K): C 179.987 179.987 178.932 1.055 RESID 54 (K): CA 60.237 60.237 58.942 1.295 RESID 54 (K): CB 32.483 32.483 31.911 0.572 RESID 54 (K): H 7.956 7.956 8.068 -0.112 RESID 55 (M): N 119.732 119.732 117.784 1.948 RESID 55 (M): HA 4.251 4.251 4.003 0.248 RESID 55 (M): C 177.536 177.536 178.461 -0.925 RESID 55 (M): CA 58.396 58.396 59.088 -0.692 RESID 55 (M): CB 34.228 34.228 32.320 1.908 RESID 55 (M): H 7.816 7.816 8.268 -0.452 RESID 56 (A): N 122.295 122.295 122.746 -0.451 RESID 56 (A): HA 4.152 4.152 4.208 -0.056 RESID 56 (A): C 179.615 179.615 179.371 0.244 RESID 56 (A): CA 55.338 55.338 55.241 0.097 RESID 56 (A): CB 19.106 19.106 18.266 0.840 RESID 56 (A): H 8.724 8.724 8.585 0.139 RESID 57 (K): N 117.704 117.704 119.308 -1.604 RESID 57 (K): HA 4.084 4.084 4.027 0.057 RESID 57 (K): C 179.358 179.358 179.001 0.357 RESID 57 (K): CA 59.974 59.974 59.713 0.261 RESID 57 (K): CB 32.501 32.501 32.408 0.093 RESID 57 (K): H 8.444 8.444 8.178 0.266 RESID 58 (A): N 122.736 122.736 120.934 1.802 RESID 58 (A): HA 4.171 4.171 4.099 0.072 RESID 58 (A): C 180.708 180.708 179.354 1.354 RESID 58 (A): CA 55.111 55.111 54.825 0.285 RESID 58 (A): CB 17.548 17.548 18.246 -0.698 RESID 58 (A): H 7.701 7.701 7.700 0.001 RESID 59 (I): N 117.672 117.672 119.319 -1.647 RESID 59 (I): HA 3.673 3.673 3.981 -0.308 RESID 59 (I): C 177.728 177.728 178.152 -0.424 RESID 59 (I): CA 63.978 63.978 64.541 -0.563 RESID 59 (I): CB 37.813 37.813 38.064 -0.251 RESID 59 (I): H 7.547 7.547 7.631 -0.084 RESID 60 (M): N 117.653 117.653 115.079 2.574 RESID 60 (M): HA 4.098 4.098 4.124 -0.026 RESID 60 (M): C 178.085 178.085 177.188 0.897 RESID 60 (M): CA 58.060 58.060 57.941 0.119 RESID 60 (M): CB 32.178 32.178 31.888 0.290 RESID 60 (M): H 7.718 7.718 7.996 -0.278 RESID 61 (A): N 118.874 118.874 120.391 -1.517 RESID 61 (A): HA 4.274 4.274 4.388 -0.114 RESID 61 (A): C 177.758 177.758 177.872 -0.114 RESID 61 (A): CA 53.442 53.442 52.458 0.984 RESID 61 (A): CB 19.068 19.068 20.083 -1.015 RESID 61 (A): H 7.513 7.513 7.309 0.204 RESID 62 (D): N 115.735 115.735 118.967 -3.232 RESID 62 (D): HA 4.933 4.933 5.008 -0.075 RESID 62 (D): C 172.960 172.960 174.712 -1.752 RESID 62 (D): CA 51.124 51.124 51.659 -0.535 RESID 62 (D): CB 41.384 41.384 41.798 -0.414 RESID 62 (D): H 7.615 7.615 7.818 -0.203 RESID 63 (P): HA 4.446 4.446 4.382 0.064 RESID 63 (P): C 179.157 179.157 178.158 0.999 RESID 63 (P): CA 64.399 64.399 65.122 -0.723 RESID 63 (P): CB 32.260 32.260 32.341 -0.081 RESID 64 (N): N 115.566 115.566 116.630 -1.064 RESID 64 (N): HA 4.552 4.552 4.473 0.079 RESID 64 (N): C 176.867 176.867 176.789 0.078 RESID 64 (N): CA 55.321 55.321 55.804 -0.483 RESID 64 (N): CB 37.901 37.901 37.787 0.114 RESID 64 (N): H 8.094 8.094 8.677 -0.583 RESID 65 (K): N 118.691 118.691 119.533 -0.842 RESID 65 (K): HA 4.178 4.178 4.458 -0.280 RESID 65 (K): C 175.844 175.844 177.770 -1.926 RESID 65 (K): CA 56.234 56.234 58.135 -1.901 RESID 65 (K): CB 32.877 32.877 32.267 0.610 RESID 65 (K): H 8.185 8.185 7.363 0.822 RESID 66 (A): N 120.147 120.147 123.306 -3.159 RESID 66 (A): HA 3.042 3.042 3.387 -0.345 RESID 66 (A): C 176.697 176.697 178.780 -2.083 RESID 66 (A): CA 55.812 55.812 55.149 0.663 RESID 66 (A): CB 18.234 18.234 18.340 -0.106 RESID 66 (A): H 7.233 7.233 7.751 -0.518 RESID 67 (D): N 114.524 114.524 118.733 -4.209 RESID 67 (D): HA 4.173 4.173 4.431 -0.258 RESID 67 (D): C 178.071 178.071 178.640 -0.569 RESID 67 (D): CA 58.368 58.368 58.086 0.282 RESID 67 (D): CB 40.644 40.644 40.616 0.028 RESID 67 (D): H 8.114 8.114 7.801 0.313 RESID 68 (E): N 117.486 117.486 119.353 -1.867 RESID 68 (E): HA 3.893 3.893 3.925 -0.032 RESID 68 (E): C 178.885 178.885 178.864 0.021 RESID 68 (E): CA 58.745 58.745 59.001 -0.256 RESID 68 (E): CB 29.661 29.661 29.161 0.500 RESID 68 (E): H 7.846 7.846 7.444 0.402 RESID 69 (V): N 120.957 120.957 121.478 -0.521 RESID 69 (V): HA 3.046 3.046 3.057 -0.011 RESID 69 (V): C 176.618 176.618 178.084 -1.466 RESID 69 (V): CA 66.453 66.453 66.407 0.046 RESID 69 (V): CB 31.039 31.039 30.821 0.218 RESID 69 (V): H 7.325 7.325 7.505 -0.180 RESID 70 (Y): N 117.638 117.638 116.095 1.543 RESID 70 (Y): HA 4.175 4.175 4.045 0.130 RESID 70 (Y): C 178.493 178.493 177.860 0.633 RESID 70 (Y): CA 57.481 57.481 60.739 -3.258 RESID 70 (Y): CB 33.863 33.863 36.852 -2.989 RESID 70 (Y): H 8.483 8.483 7.961 0.522 RESID 71 (K): N 117.283 117.283 118.152 -0.869 RESID 71 (K): HA 4.214 4.214 4.142 0.072 RESID 71 (K): C 178.790 178.790 179.076 -0.286 RESID 71 (K): CA 59.793 59.793 58.765 1.028 RESID 71 (K): CB 32.507 32.507 32.604 -0.097 RESID 71 (K): H 7.754 7.754 7.447 0.307 RESID 72 (K): N 120.053 120.053 120.267 -0.214 RESID 72 (K): HA 4.141 4.141 3.939 0.202 RESID 72 (K): C 180.399 180.399 178.838 1.561 RESID 72 (K): CA 59.728 59.728 59.645 0.083 RESID 72 (K): CB 32.014 32.014 32.127 -0.113 RESID 72 (K): H 7.386 7.386 7.882 -0.496 RESID 73 (W): N 121.910 121.910 119.859 2.051 RESID 73 (W): HA 4.513 4.513 4.395 0.118 RESID 73 (W): C 177.981 177.981 178.951 -0.970 RESID 73 (W): CA 57.915 57.915 60.576 -2.661 RESID 73 (W): CB 29.562 29.562 27.949 1.613 RESID 73 (W): H 8.659 8.659 8.190 0.469 RESID 74 (A): N 123.471 123.471 120.076 3.395 RESID 74 (A): HA 4.492 4.492 4.221 0.271 RESID 74 (A): C 182.881 182.881 179.527 3.354 RESID 74 (A): CA 55.349 55.349 55.234 0.115 RESID 74 (A): CB 18.392 18.392 18.456 -0.064 RESID 74 (A): H 9.137 9.137 7.994 1.143 RESID 75 (D): N 121.896 121.896 117.503 4.393 RESID 75 (D): HA 4.464 4.464 4.404 0.060 RESID 75 (D): C 178.714 178.714 178.393 0.321 RESID 75 (D): CA 57.094 57.094 56.817 0.277 RESID 75 (D): CB 40.585 40.585 40.597 -0.012 RESID 75 (D): H 8.804 8.804 7.626 1.178 RESID 76 (K): N 118.966 118.966 117.670 1.296 RESID 76 (K): HA 4.029 4.029 4.046 -0.017 RESID 76 (K): C 176.868 176.868 177.838 -0.970 RESID 76 (K): CA 56.497 56.497 57.124 -0.627 RESID 76 (K): CB 31.685 31.685 32.782 -1.097 RESID 76 (K): H 7.630 7.630 8.095 -0.466 RESID 77 (G): N 107.310 107.310 104.691 2.619 RESID 77 (G): C 175.407 175.407 173.971 1.436 RESID 77 (G): CA 45.189 45.189 44.702 0.487 RESID 77 (G): H 7.901 7.901 7.706 0.195 RESID 78 (Y): N 117.917 117.917 120.344 -2.427 RESID 78 (Y): HA 5.292 5.292 4.898 0.394 RESID 78 (Y): C 178.422 178.422 175.432 2.990 RESID 78 (Y): CA 55.545 55.545 56.081 -0.536 RESID 78 (Y): CB 36.781 36.781 40.305 -3.524 RESID 78 (Y): H 7.506 7.506 7.451 0.055 RESID 79 (T): N 119.420 119.420 112.764 6.656 RESID 79 (T): HA 4.518 4.518 4.785 -0.267 RESID 79 (T): C 175.648 175.648 175.153 0.495 RESID 79 (T): CA 60.027 60.027 59.868 0.159 RESID 79 (T): CB 71.622 71.622 70.676 0.946 RESID 79 (T): H 8.957 8.957 8.377 0.580 RESID 80 (L): N 119.655 119.655 123.677 -4.022 RESID 80 (L): HA 4.180 4.180 4.093 0.087 RESID 80 (L): C 180.085 180.085 178.770 1.315 RESID 80 (L): CA 58.913 58.913 58.680 0.233 RESID 80 (L): CB 39.653 39.653 41.964 -2.311 RESID 80 (L): H 9.005 9.005 8.871 0.134 RESID 81 (T): N 115.259 115.259 111.949 3.310 RESID 81 (T): HA 3.939 3.939 3.894 0.045 RESID 81 (T): C 177.000 177.000 176.778 0.222 RESID 81 (T): CA 66.349 66.349 65.811 0.538 RESID 81 (T): CB 68.591 68.591 68.367 0.224 RESID 81 (T): H 8.135 8.135 7.880 0.255 RESID 82 (Q): N 121.304 121.304 119.756 1.548 RESID 82 (Q): HA 3.653 3.653 3.696 -0.043 RESID 82 (Q): C 178.354 178.354 177.506 0.848 RESID 82 (Q): CA 58.640 58.640 58.097 0.542 RESID 82 (Q): CB 28.914 28.914 28.736 0.178 RESID 82 (Q): H 7.641 7.641 7.841 -0.200 RESID 83 (M): N 117.464 117.464 120.226 -2.762 RESID 83 (M): HA 4.425 4.425 3.856 0.569 RESID 83 (M): C 177.906 177.906 178.127 -0.221 RESID 83 (M): CA 55.462 55.462 58.178 -2.716 RESID 83 (M): CB 29.014 29.014 32.105 -3.091 RESID 83 (M): H 8.665 8.665 8.363 0.302 RESID 84 (S): N 114.879 114.879 114.186 0.693 RESID 84 (S): HA 3.689 3.689 3.752 -0.063 RESID 84 (S): C 176.666 176.666 176.220 0.446 RESID 84 (S): CA 61.347 61.347 62.183 -0.836 RESID 84 (S): CB 62.356 62.356 62.593 -0.237 RESID 84 (S): H 8.607 8.607 8.433 0.174 RESID 85 (N): N 117.904 117.904 119.694 -1.790 RESID 85 (N): HA 4.415 4.415 4.268 0.147 RESID 85 (N): C 177.997 177.997 177.203 0.794 RESID 85 (N): CA 55.953 55.953 55.680 0.273 RESID 85 (N): CB 38.260 38.260 37.725 0.535 RESID 85 (N): H 7.204 7.204 7.289 -0.085 RESID 86 (F): N 118.316 118.316 117.552 0.764 RESID 86 (F): HA 4.428 4.428 4.144 0.284 RESID 86 (F): C 177.478 177.478 177.179 0.299 RESID 86 (F): CA 58.394 58.394 59.520 -1.126 RESID 86 (F): CB 38.835 38.835 38.299 0.536 RESID 86 (F): H 8.367 8.367 7.506 0.861 RESID 87 (L): N 112.533 112.533 118.323 -5.790 RESID 87 (L): HA 4.100 4.100 3.548 0.552 RESID 87 (L): C 176.474 176.474 177.623 -1.149 RESID 87 (L): CA 54.549 54.549 56.978 -2.429 RESID 87 (L): CB 41.371 41.371 41.569 -0.198 RESID 87 (L): H 7.778 7.778 8.161 -0.383 RESID 88 (K): N 119.798 119.798 119.473 0.325 RESID 88 (K): HA 4.248 4.248 4.007 0.241 RESID 88 (K): C 176.594 176.594 177.032 -0.438 RESID 88 (K): CA 57.674 57.674 57.369 0.305 RESID 88 (K): CB 32.671 32.671 31.959 0.712 RESID 88 (K): H 7.328 7.328 7.926 -0.598 RESID 89 (S): N 117.937 117.937 119.090 -1.153 RESID 89 (S): HA 4.785 4.785 4.499 0.286 RESID 89 (S): CA 57.375 57.375 57.891 -0.516 RESID 89 (S): CB 64.838 64.838 62.358 2.480 RESID 89 (S): H 8.197 8.197 8.232 -0.035 RESID 90 (K): HA 4.154 4.154 3.982 0.172 RESID 90 (K): C 177.472 177.472 175.414 2.058 RESID 90 (K): CA 58.394 58.394 57.730 0.664 RESID 90 (K): CB 31.767 31.767 30.683 1.084 RESID 90 (K): H 7.981 7.981 7.526 0.455 RESID 91 (T): N 113.435 113.435 114.356 -0.921 RESID 91 (T): HA 4.342 4.342 4.545 -0.203 RESID 91 (T): C 174.236 174.236 174.720 -0.484 RESID 91 (T): CA 61.203 61.203 60.929 0.273 RESID 91 (T): CB 69.254 69.254 71.509 -2.255 RESID 91 (T): H 7.942 7.942 7.390 0.552 RESID 92 (A): N 129.685 129.685 127.996 1.689 RESID 92 (A): HA 4.178 4.178 4.120 0.058 RESID 92 (A): C 178.710 178.710 178.084 0.626 RESID 92 (A): CA 53.583 53.583 53.736 -0.152 RESID 92 (A): CB 18.081 18.081 18.929 -0.848 RESID 92 (A): H 8.603 8.603 8.415 0.188 RESID 93 (G): N 109.919 109.919 106.253 3.666 RESID 93 (G): C 176.310 176.310 173.470 2.840 RESID 93 (G): CA 45.505 45.505 44.961 0.544 RESID 93 (G): H 8.823 8.823 7.779 1.044 RESID 94 (K): N 120.949 120.949 124.716 -3.767 RESID 94 (K): HA 3.792 3.792 4.388 -0.596 RESID 94 (K): C 177.630 177.630 176.378 1.252 RESID 94 (K): CA 59.606 59.606 56.359 3.247 RESID 94 (K): CB 33.246 33.246 34.306 -1.060 RESID 94 (K): H 7.501 7.501 8.090 -0.589 RESID 95 (Y): N 113.034 113.034 119.386 -6.352 RESID 95 (Y): HA 5.047 5.047 4.895 0.152 RESID 95 (Y): C 176.649 176.649 176.389 0.260 RESID 95 (Y): CA 56.936 56.936 57.017 -0.081 RESID 95 (Y): CB 39.000 39.000 37.770 1.230 RESID 95 (Y): H 8.670 8.670 8.610 0.060 RESID 96 (D): N 123.097 123.097 121.620 1.477 RESID 96 (D): HA 4.329 4.329 4.565 -0.236 RESID 96 (D): C 178.087 178.087 178.216 -0.129 RESID 96 (D): CA 58.619 58.619 58.117 0.502 RESID 96 (D): CB 39.570 39.570 40.638 -1.068 RESID 96 (D): H 7.756 7.756 8.586 -0.830 RESID 97 (R): N 118.384 118.384 119.442 -1.058 RESID 97 (R): HA 4.262 4.262 4.171 0.091 RESID 97 (R): C 179.927 179.927 178.569 1.358 RESID 97 (R): CA 59.746 59.746 59.415 0.331 RESID 97 (R): CB 29.794 29.794 30.115 -0.321 RESID 97 (R): H 8.897 8.897 8.533 0.364 RESID 98 (V): N 119.642 119.642 119.324 0.318 RESID 98 (V): HA 3.938 3.938 4.093 -0.155 RESID 98 (V): C 179.630 179.630 178.706 0.924 RESID 98 (V): CA 65.804 65.804 65.023 0.781 RESID 98 (V): CB 32.054 32.054 31.462 0.592 RESID 98 (V): H 7.578 7.578 8.068 -0.490 RESID 99 (Y): N 122.432 122.432 121.224 1.208 RESID 99 (Y): HA 3.934 3.934 4.109 -0.175 RESID 99 (Y): C 176.400 176.400 177.639 -1.239 RESID 99 (Y): CA 62.906 62.906 62.027 0.879 RESID 99 (Y): CB 38.322 38.322 38.363 -0.041 RESID 99 (Y): H 8.635 8.635 8.530 0.105 RESID 100 (N): N 117.211 117.211 117.205 0.006 RESID 100 (N): HA 4.286 4.286 4.020 0.266 RESID 100 (N): C 178.488 178.488 177.926 0.562 RESID 100 (N): CA 55.856 55.856 56.246 -0.390 RESID 100 (N): CB 37.849 37.849 37.802 0.047 RESID 100 (N): H 9.024 9.024 8.532 0.492 RESID 101 (G): N 105.413 105.413 107.615 -2.202 RESID 101 (G): C 175.833 175.833 175.669 0.164 RESID 101 (G): CA 47.032 47.032 47.101 -0.069 RESID 101 (G): H 7.908 7.908 8.068 -0.160 RESID 102 (Y): N 126.373 126.373 123.622 2.751 RESID 102 (Y): HA 3.467 3.467 4.140 -0.673 RESID 102 (Y): C 176.016 176.016 177.930 -1.914 RESID 102 (Y): CA 59.553 59.553 60.035 -0.482 RESID 102 (Y): CB 37.890 37.890 38.656 -0.766 RESID 102 (Y): H 7.581 7.581 7.816 -0.235 RESID 103 (V): N 117.870 117.870 118.046 -0.176 RESID 103 (V): HA 3.142 3.142 3.280 -0.138 RESID 103 (V): C 178.786 178.786 178.447 0.339 RESID 103 (V): CA 66.577 66.577 66.578 -0.001 RESID 103 (V): CB 31.747 31.747 30.784 0.963 RESID 103 (V): H 7.510 7.510 7.564 -0.054 RESID 104 (I): N 116.770 116.770 118.132 -1.362 RESID 104 (I): HA 3.692 3.692 3.532 0.160 RESID 104 (I): C 178.703 178.703 177.513 1.190 RESID 104 (I): CA 63.837 63.837 65.214 -1.377 RESID 104 (I): CB 37.932 37.932 37.317 0.615 RESID 104 (I): H 7.056 7.056 7.467 -0.411 RESID 105 (H): N 121.324 121.324 118.116 3.208 RESID 105 (H): HA 3.952 3.952 4.214 -0.262 RESID 105 (H): C 176.974 176.974 177.548 -0.574 RESID 105 (H): CA 60.150 60.150 59.431 0.719 RESID 105 (H): CB 30.524 30.524 29.677 0.847 RESID 105 (H): H 7.864 7.864 7.718 0.146 RESID 106 (L): N 115.126 115.126 119.714 -4.588 RESID 106 (L): HA 3.835 3.835 4.483 -0.648 RESID 106 (L): C 177.315 177.315 178.158 -0.843 RESID 106 (L): CA 55.707 55.707 56.992 -1.285 RESID 106 (L): CB 42.041 42.041 41.632 0.409 RESID 106 (L): H 7.517 7.517 7.829 -0.311 RESID 107 (D): N 119.221 119.221 119.245 -0.024 RESID 107 (D): HA 4.501 4.501 4.317 0.184 RESID 107 (D): C 175.224 175.224 176.589 -1.365 RESID 107 (D): CA 54.618 54.618 55.798 -1.180 RESID 107 (D): CB 40.765 40.765 40.935 -0.171 RESID 107 (D): H 7.512 7.512 7.698 -0.186 N HA C CA CB H RESID 7 (G): 2.028 ----- 0.164 0.843 ----- -0.372 RESID 8 (N): 1.629 -0.055 -0.568 0.615 -0.272 -0.039 RESID 9 (V): -1.644 0.300 0.649 -0.016 -0.007 0.344 RESID 10 (D): -2.177 -0.074 1.157 0.010 -0.389 0.162 RESID 11 (S): 2.332 -0.240 2.008 1.665 -1.052 0.005 RESID 12 (N): 0.911 0.065 1.298 -0.222 -0.168 -0.008 RESID 13 (Q): 1.546 -0.192 1.362 1.483 -2.115 -0.061 RESID 14 (N): 0.474 -0.218 1.514 0.808 -0.597 -0.091 RESID 15 (K): 2.289 -0.348 1.701 1.650 -1.630 -0.189 RESID 16 (A): -0.520 -0.286 1.315 1.828 -1.478 -0.031 RESID 17 (S): -1.793 -0.098 1.185 0.753 0.083 -0.443 RESID 18 (M): 0.688 -0.096 1.941 1.532 1.407 0.410 RESID 19 (L): -2.279 -0.239 2.663 1.072 -3.678 0.267 RESID 20 (Q): 3.510 0.136 1.845 -0.125 1.880 -0.246 RESID 21 (A): 0.856 -0.326 1.545 1.376 0.272 -0.115 RESID 22 (R): -2.114 -0.449 1.934 0.701 -1.840 -0.454 RESID 23 (L): 1.416 -0.539 2.266 1.590 -1.886 -0.178 RESID 24 (N): -1.453 -0.276 0.119 0.317 -0.926 -0.068 RESID 25 (D): -1.659 0.087 0.784 -1.217 0.127 -0.463 RESID 26 (E): 1.879 -0.153 2.298 0.661 -1.075 0.556 RESID 27 (A): -2.417 -0.543 2.029 0.833 -1.111 -0.279 RESID 28 (G): -1.512 ----- 1.711 0.951 ----- 0.017 RESID 29 (G): 1.311 ----- 1.513 -0.398 ----- -1.109 RESID 30 (T): -0.158 -0.238 1.386 0.620 -0.580 0.062 RESID 31 (R): 0.770 -0.593 1.246 0.791 -0.461 -0.134 RESID 32 (L): -0.479 -0.269 1.285 1.162 -1.893 0.118 RESID 33 (L): 1.098 -0.540 0.585 0.726 -0.355 -0.230 RESID 34 (R): -0.883 0.019 0.854 0.142 -0.339 -0.074 RESID 35 (V): -0.612 -0.256 0.685 -0.335 0.214 -0.168 RESID 36 (H): 4.757 0.182 0.263 -0.331 2.151 0.288 RESID 37 (H): ----- 0.137 -0.247 -0.491 -0.186 ----- RESID 38 (E): 2.756 -0.188 1.210 0.650 -0.304 0.261 RESID 39 (S): 2.213 0.616 0.287 0.471 1.518 0.794 RESID 40 (D): 3.817 0.348 -0.215 -1.841 0.051 -0.029 RESID 41 (T): -0.060 -0.208 1.095 1.907 1.722 0.334 RESID 42 (E): -3.898 0.054 0.473 0.643 -0.199 0.091 RESID 43 (E): 1.431 -0.213 -1.273 -0.227 0.076 -0.419 RESID 44 (R): 1.426 0.124 -0.652 -1.522 0.817 -0.283 RESID 45 (G): 3.728 ----- -0.096 0.411 ----- 0.402 RESID 46 (F): -1.951 0.334 0.654 -0.605 -0.152 0.474 RESID 47 (L): 2.775 0.678 1.232 -0.557 0.150 -0.323 RESID 48 (E): 2.156 0.319 -0.670 -0.073 0.413 0.570 RESID 49 (K): 0.341 -0.038 -0.955 1.283 0.020 -0.057 RESID 50 (A): -1.327 0.101 1.315 0.290 0.173 0.246 RESID 51 (A): 0.142 0.297 1.148 -0.094 0.115 -0.381 RESID 52 (V): 3.189 -0.017 0.285 0.554 0.820 0.443 RESID 53 (K): 0.554 -0.263 -0.433 1.531 0.601 0.609 RESID 54 (K): -1.107 -0.082 1.055 1.295 0.572 -0.112 RESID 55 (M): 1.948 0.248 -0.925 -0.692 1.908 -0.452 RESID 56 (A): -0.451 -0.056 0.244 0.097 0.840 0.139 RESID 57 (K): -1.604 0.057 0.357 0.261 0.093 0.266 RESID 58 (A): 1.802 0.072 1.354 0.285 -0.698 0.001 RESID 59 (I): -1.647 -0.308 -0.424 -0.563 -0.251 -0.084 RESID 60 (M): 2.574 -0.026 0.897 0.119 0.290 -0.278 RESID 61 (A): -1.517 -0.114 -0.114 0.984 -1.015 0.204 RESID 62 (D): -3.232 -0.075 -1.752 -0.535 -0.414 -0.203 RESID 63 (P): ----- 0.064 0.999 -0.723 -0.081 ----- RESID 64 (N): -1.064 0.079 0.078 -0.483 0.114 -0.583 RESID 65 (K): -0.842 -0.280 -1.926 -1.901 0.610 0.822 RESID 66 (A): -3.159 -0.345 -2.083 0.663 -0.106 -0.518 RESID 67 (D): -4.209 -0.258 -0.569 0.282 0.028 0.313 RESID 68 (E): -1.867 -0.032 0.021 -0.256 0.500 0.402 RESID 69 (V): -0.521 -0.011 -1.466 0.046 0.218 -0.180 RESID 70 (Y): 1.543 0.130 0.633 -3.258 -2.989 0.522 RESID 71 (K): -0.869 0.072 -0.286 1.028 -0.097 0.307 RESID 72 (K): -0.214 0.202 1.561 0.083 -0.113 -0.496 RESID 73 (W): 2.051 0.118 -0.970 -2.661 1.613 0.469 RESID 74 (A): 3.395 0.271 3.354 0.115 -0.064 1.143 RESID 75 (D): 4.393 0.060 0.321 0.277 -0.012 1.178 RESID 76 (K): 1.296 -0.017 -0.970 -0.627 -1.097 -0.466 RESID 77 (G): 2.619 ----- 1.436 0.487 ----- 0.195 RESID 78 (Y): -2.427 0.394 2.990 -0.536 -3.524 0.055 RESID 79 (T): 6.656 -0.267 0.495 0.159 0.946 0.580 RESID 80 (L): -4.022 0.087 1.315 0.233 -2.311 0.134 RESID 81 (T): 3.310 0.045 0.222 0.538 0.224 0.255 RESID 82 (Q): 1.548 -0.043 0.848 0.542 0.178 -0.200 RESID 83 (M): -2.762 0.569 -0.221 -2.716 -3.091 0.302 RESID 84 (S): 0.693 -0.063 0.446 -0.836 -0.237 0.174 RESID 85 (N): -1.790 0.147 0.794 0.273 0.535 -0.085 RESID 86 (F): 0.764 0.284 0.299 -1.126 0.536 0.861 RESID 87 (L): -5.790 0.552 -1.149 -2.429 -0.198 -0.383 RESID 88 (K): 0.325 0.241 -0.438 0.305 0.712 -0.598 RESID 89 (S): -1.153 0.286 ----- -0.516 2.480 -0.035 RESID 90 (K): ----- 0.172 2.058 0.664 1.084 0.455 RESID 91 (T): -0.921 -0.203 -0.484 0.273 -2.255 0.552 RESID 92 (A): 1.689 0.058 0.626 -0.152 -0.848 0.188 RESID 93 (G): 3.666 ----- 2.840 0.544 ----- 1.044 RESID 94 (K): -3.767 -0.596 1.252 3.247 -1.060 -0.589 RESID 95 (Y): -6.352 0.152 0.260 -0.081 1.230 0.060 RESID 96 (D): 1.477 -0.236 -0.129 0.502 -1.068 -0.830 RESID 97 (R): -1.058 0.091 1.358 0.331 -0.321 0.364 RESID 98 (V): 0.318 -0.155 0.924 0.781 0.592 -0.490 RESID 99 (Y): 1.208 -0.175 -1.239 0.879 -0.041 0.105 RESID 100 (N): 0.006 0.266 0.562 -0.390 0.047 0.492 RESID 101 (G): -2.202 ----- 0.164 -0.069 ----- -0.160 RESID 102 (Y): 2.751 -0.673 -1.914 -0.482 -0.766 -0.235 RESID 103 (V): -0.176 -0.138 0.339 -0.001 0.963 -0.054 RESID 104 (I): -1.362 0.160 1.190 -1.377 0.615 -0.411 RESID 105 (H): 3.208 -0.262 -0.574 0.719 0.847 0.146 RESID 106 (L): -4.588 -0.648 -0.843 -1.285 0.409 -0.311 RESID 107 (D): -0.024 0.184 -1.365 -1.180 -0.171 -0.186 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 98 Average Difference: -0.139 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 109 Average Difference: 0.035 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 101 Average Difference: -0.539 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 102 Average Difference: -0.140 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 95 Average Difference: 0.164 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 99 Average Difference: -0.040 +/- 0.417 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.332 -0.852 RESID 6 (S): C 174.995 174.995 172.713 2.282 RESID 6 (S): CA 58.675 58.675 57.494 1.181 RESID 6 (S): CB 63.822 63.822 64.902 -1.080 RESID 7 (G): N 110.458 110.458 109.953 0.505 RESID 7 (G): C 173.853 173.853 172.098 1.755 RESID 7 (G): CA 45.347 45.347 44.493 0.854 RESID 7 (G): H 8.394 8.394 8.743 -0.349 RESID 8 (N): N 119.020 119.020 118.528 0.492 RESID 8 (N): HA 4.757 4.757 4.936 -0.179 RESID 8 (N): C 175.389 175.389 174.386 1.003 RESID 8 (N): CA 53.231 53.231 52.382 0.849 RESID 8 (N): CB 38.959 38.959 40.893 -1.934 RESID 8 (N): H 8.308 8.308 8.912 -0.604 RESID 9 (V): N 120.281 120.281 119.063 1.218 RESID 9 (V): HA 4.115 4.115 4.793 -0.678 RESID 9 (V): C 175.980 175.980 175.531 0.449 RESID 9 (V): CA 62.468 62.468 62.328 0.140 RESID 9 (V): CB 32.712 32.712 32.934 -0.223 RESID 9 (V): H 8.173 8.173 8.671 -0.498 RESID 10 (D): N 123.840 123.840 119.780 4.060 RESID 10 (D): HA 4.624 4.624 4.755 -0.131 RESID 10 (D): C 176.599 176.599 174.522 2.077 RESID 10 (D): CA 54.390 54.390 53.843 0.547 RESID 10 (D): CB 41.343 41.343 42.669 -1.325 RESID 10 (D): H 8.418 8.418 8.493 -0.075 RESID 11 (S): N 117.003 117.003 117.662 -0.659 RESID 11 (S): HA 4.395 4.395 4.916 -0.521 RESID 11 (S): C 174.834 174.834 173.446 1.388 RESID 11 (S): CA 58.886 58.886 57.885 1.001 RESID 11 (S): CB 63.740 63.740 63.966 -0.226 RESID 11 (S): H 8.312 8.312 8.369 -0.057 RESID 12 (N): N 120.512 120.512 121.651 -1.139 RESID 12 (N): HA 4.685 4.685 4.831 -0.146 RESID 12 (N): C 175.646 175.646 172.956 2.690 RESID 12 (N): CA 53.793 53.793 53.013 0.780 RESID 12 (N): CB 38.630 38.630 39.496 -0.866 RESID 12 (N): H 8.511 8.511 8.737 -0.226 RESID 13 (Q): N 120.057 120.057 119.639 0.418 RESID 13 (Q): HA 4.238 4.238 4.526 -0.288 RESID 13 (Q): C 175.988 175.988 173.729 2.259 RESID 13 (Q): CA 56.447 56.447 55.267 1.180 RESID 13 (Q): CB 29.137 29.137 31.350 -2.213 RESID 13 (Q): H 8.258 8.258 8.487 -0.229 RESID 14 (N): N 119.323 119.323 119.728 -0.405 RESID 14 (N): HA 4.685 4.685 4.926 -0.241 RESID 14 (N): C 175.552 175.552 174.851 0.701 RESID 14 (N): CA 53.565 53.565 52.737 0.828 RESID 14 (N): CB 38.763 38.763 40.070 -1.307 RESID 14 (N): H 8.377 8.377 8.490 -0.113 RESID 15 (K): N 121.938 121.938 123.411 -1.473 RESID 15 (K): HA 4.214 4.214 4.315 -0.101 RESID 15 (K): C 176.933 176.933 176.640 0.293 RESID 15 (K): CA 57.235 57.235 55.922 1.313 RESID 15 (K): CB 32.753 32.753 33.309 -0.556 RESID 15 (K): H 8.224 8.224 8.401 -0.177 RESID 16 (A): N 123.956 123.956 123.339 0.617 RESID 16 (A): HA 4.274 4.274 4.224 0.050 RESID 16 (A): C 178.593 178.593 177.235 1.358 RESID 16 (A): CA 53.442 53.442 52.636 0.806 RESID 16 (A): CB 18.863 18.863 19.267 -0.404 RESID 16 (A): H 8.292 8.292 8.259 0.033 RESID 17 (S): N 114.462 114.462 115.383 -0.921 RESID 17 (S): HA 4.365 4.365 4.530 -0.165 RESID 17 (S): C 175.370 175.370 174.284 1.086 RESID 17 (S): CA 59.077 59.077 57.625 1.452 RESID 17 (S): CB 63.383 63.383 62.715 0.668 RESID 17 (S): H 8.200 8.200 8.316 -0.116 RESID 18 (M): N 121.999 121.999 125.313 -3.314 RESID 18 (M): HA 4.429 4.429 4.338 0.091 RESID 18 (M): C 176.829 176.829 175.378 1.451 RESID 18 (M): CA 56.357 56.357 56.120 0.237 RESID 18 (M): CB 32.630 32.630 33.182 -0.552 RESID 18 (M): H 8.214 8.214 8.624 -0.410 RESID 19 (L): N 122.083 122.083 122.163 -0.080 RESID 19 (L): HA 4.256 4.256 4.824 -0.568 RESID 19 (L): C 177.774 177.774 175.130 2.644 RESID 19 (L): CA 56.111 56.111 54.119 1.992 RESID 19 (L): CB 42.041 42.041 43.393 -1.352 RESID 19 (L): H 8.076 8.076 8.052 0.024 RESID 20 (Q): N 120.123 120.123 119.877 0.246 RESID 20 (Q): HA 4.207 4.207 4.663 -0.456 RESID 20 (Q): C 176.166 176.166 174.505 1.661 RESID 20 (Q): CA 56.409 56.409 55.778 0.631 RESID 20 (Q): CB 29.196 29.196 30.056 -0.860 RESID 20 (Q): H 8.174 8.174 8.510 -0.336 RESID 21 (A): N 124.216 124.216 125.164 -0.948 RESID 21 (A): HA 4.254 4.254 4.719 -0.465 RESID 21 (A): C 178.034 178.034 176.587 1.447 RESID 21 (A): CA 53.126 53.126 52.045 1.081 RESID 21 (A): CB 19.071 19.071 20.264 -1.192 RESID 21 (A): H 8.151 8.151 8.343 -0.192 RESID 22 (R): N 119.591 119.591 123.649 -4.058 RESID 22 (R): HA 4.308 4.308 4.707 -0.399 RESID 22 (R): C 176.750 176.750 174.535 2.215 RESID 22 (R): CA 56.427 56.427 55.418 1.009 RESID 22 (R): CB 30.616 30.616 31.169 -0.553 RESID 22 (R): H 8.147 8.147 8.513 -0.366 RESID 23 (L): N 122.553 122.553 122.897 -0.344 RESID 23 (L): HA 4.274 4.274 4.598 -0.324 RESID 23 (L): C 177.547 177.547 176.578 0.969 RESID 23 (L): CA 55.690 55.690 54.238 1.452 RESID 23 (L): CB 42.082 42.082 43.204 -1.122 RESID 23 (L): H 8.220 8.220 8.476 -0.256 RESID 24 (N): N 118.666 118.666 122.372 -3.706 RESID 24 (N): HA 4.673 4.673 4.764 -0.091 RESID 24 (N): C 175.246 175.246 175.193 0.053 RESID 24 (N): CA 53.565 53.565 53.409 0.156 RESID 24 (N): CB 38.836 38.836 39.387 -0.551 RESID 24 (N): H 8.351 8.351 8.599 -0.248 RESID 25 (D): N 120.897 120.897 123.028 -2.131 RESID 25 (D): HA 4.576 4.576 4.440 0.136 RESID 25 (D): C 176.732 176.732 177.242 -0.510 RESID 25 (D): CA 54.706 54.706 55.748 -1.042 RESID 25 (D): CB 41.219 41.219 41.059 0.160 RESID 25 (D): H 8.234 8.234 8.830 -0.596 RESID 26 (E): N 121.168 121.168 121.697 -0.529 RESID 26 (E): HA 4.214 4.214 4.118 0.096 RESID 26 (E): C 176.857 176.857 176.174 0.683 RESID 26 (E): CA 57.247 57.247 57.547 -0.300 RESID 26 (E): CB 29.959 29.959 29.708 0.251 RESID 26 (E): H 8.368 8.368 8.427 -0.059 RESID 27 (A): N 124.100 124.100 123.520 0.580 RESID 27 (A): HA 4.317 4.317 4.461 -0.144 RESID 27 (A): C 178.520 178.520 177.427 1.093 RESID 27 (A): CA 52.986 52.986 52.113 0.873 RESID 27 (A): CB 18.945 18.945 19.382 -0.437 RESID 27 (A): H 8.289 8.289 7.819 0.470 RESID 28 (G): N 107.844 107.844 108.246 -0.402 RESID 28 (G): C 175.019 175.019 175.368 -0.349 RESID 28 (G): CA 45.628 45.628 44.759 0.869 RESID 28 (G): H 8.315 8.315 8.146 0.169 RESID 29 (G): N 108.754 108.754 112.452 -3.698 RESID 29 (G): C 174.659 174.659 174.922 -0.263 RESID 29 (G): CA 45.487 45.487 45.567 -0.080 RESID 29 (G): H 8.266 8.266 8.494 -0.228 RESID 30 (T): N 114.068 114.068 117.401 -3.333 RESID 30 (T): HA 4.301 4.301 4.346 -0.045 RESID 30 (T): C 174.789 174.789 173.916 0.873 RESID 30 (T): CA 62.327 62.327 61.716 0.611 RESID 30 (T): CB 69.553 69.553 69.916 -0.363 RESID 30 (T): H 8.111 8.111 7.780 0.331 RESID 31 (R): N 123.536 123.536 125.673 -2.137 RESID 31 (R): HA 4.299 4.299 4.059 0.240 RESID 31 (R): C 176.125 176.125 176.005 0.120 RESID 31 (R): CA 56.462 56.462 56.882 -0.420 RESID 31 (R): CB 30.657 30.657 30.163 0.494 RESID 31 (R): H 8.343 8.343 8.403 -0.060 RESID 32 (L): N 122.865 122.865 125.301 -2.436 RESID 32 (L): HA 4.319 4.319 4.343 -0.024 RESID 32 (L): C 177.036 177.036 177.001 0.035 RESID 32 (L): CA 55.233 55.233 54.379 0.854 RESID 32 (L): CB 42.264 42.264 42.686 -0.422 RESID 32 (L): H 8.203 8.203 7.999 0.204 RESID 33 (L): N 123.054 123.054 120.597 2.457 RESID 33 (L): HA 4.336 4.336 4.085 0.251 RESID 33 (L): C 177.022 177.022 176.665 0.357 RESID 33 (L): CA 55.069 55.069 55.282 -0.213 RESID 33 (L): CB 42.288 42.288 42.019 0.269 RESID 33 (L): H 8.150 8.150 8.068 0.082 RESID 34 (R): N 122.226 122.226 119.233 2.993 RESID 34 (R): HA 4.337 4.337 4.028 0.309 RESID 34 (R): C 175.950 175.950 175.860 0.090 RESID 34 (R): CA 55.918 55.918 55.879 0.039 RESID 34 (R): CB 30.781 30.781 30.043 0.738 RESID 34 (R): H 8.248 8.248 8.247 0.001 RESID 35 (V): N 121.294 121.294 117.418 3.876 RESID 35 (V): HA 4.041 4.041 3.710 0.331 RESID 35 (V): C 175.709 175.709 175.787 -0.078 RESID 35 (V): CA 62.240 62.240 63.327 -1.087 RESID 35 (V): CB 32.753 32.753 32.331 0.422 RESID 35 (V): H 8.107 8.107 8.117 -0.010 RESID 36 (H): N 123.522 123.522 120.404 3.118 RESID 36 (H): HA 4.598 4.598 4.494 0.104 RESID 36 (H): C 174.825 174.825 176.071 -1.246 RESID 36 (H): CA 56.111 56.111 56.118 -0.007 RESID 36 (H): CB 30.944 30.944 30.544 0.400 RESID 36 (H): H 8.410 8.410 8.288 0.122 RESID 37 (H): HA 4.600 4.600 4.427 0.173 RESID 37 (H): C 175.173 175.173 175.479 -0.306 RESID 37 (H): CA 56.217 56.217 57.465 -1.248 RESID 37 (H): CB 31.027 31.027 29.981 1.046 RESID 38 (E): N 122.826 122.826 119.640 3.186 RESID 38 (E): HA 4.255 4.255 4.162 0.093 RESID 38 (E): C 176.483 176.483 175.455 1.028 RESID 38 (E): CA 56.919 56.919 57.287 -0.368 RESID 38 (E): CB 30.328 30.328 30.023 0.305 RESID 38 (E): H 8.569 8.569 8.349 0.220 RESID 39 (S): N 116.398 116.398 117.903 -1.505 RESID 39 (S): HA 4.454 4.454 4.557 -0.103 RESID 39 (S): C 174.497 174.497 173.434 1.063 RESID 39 (S): CA 58.552 58.552 57.057 1.495 RESID 39 (S): CB 64.028 64.028 64.783 -0.755 RESID 39 (S): H 8.444 8.444 8.161 0.283 RESID 40 (D): N 122.831 122.831 122.493 0.338 RESID 40 (D): HA 4.672 4.672 4.369 0.303 RESID 40 (D): C 176.783 176.783 174.727 2.056 RESID 40 (D): CA 54.759 54.759 54.991 -0.232 RESID 40 (D): CB 41.014 41.014 40.725 0.289 RESID 40 (D): H 8.469 8.469 8.503 -0.034 RESID 41 (T): N 113.679 113.679 112.957 0.722 RESID 41 (T): HA 4.181 4.181 4.513 -0.332 RESID 41 (T): C 175.314 175.314 173.900 1.414 RESID 41 (T): CA 62.819 62.819 60.657 2.162 RESID 41 (T): CB 69.576 69.576 70.779 -1.203 RESID 41 (T): H 8.066 8.066 7.985 0.081 RESID 42 (E): N 122.776 122.776 125.767 -2.991 RESID 42 (E): HA 4.208 4.208 4.153 0.055 RESID 42 (E): C 177.129 177.129 177.517 -0.388 RESID 42 (E): CA 57.322 57.322 56.738 0.584 RESID 42 (E): CB 30.000 30.000 29.122 0.878 RESID 42 (E): H 8.343 8.343 8.680 -0.337 RESID 43 (E): N 121.898 121.898 126.956 -5.058 RESID 43 (E): HA 4.211 4.211 4.091 0.120 RESID 43 (E): C 177.313 177.313 178.938 -1.625 RESID 43 (E): CA 57.453 57.453 60.282 -2.829 RESID 43 (E): CB 29.959 29.959 29.397 0.562 RESID 43 (E): H 8.397 8.397 8.951 -0.554 RESID 44 (R): N 121.336 121.336 117.878 3.458 RESID 44 (R): HA 4.226 4.226 4.080 0.146 RESID 44 (R): C 178.048 178.048 178.480 -0.432 RESID 44 (R): CA 57.779 57.779 59.017 -1.238 RESID 44 (R): CB 30.366 30.366 29.653 0.713 RESID 44 (R): H 8.401 8.401 8.656 -0.255 RESID 45 (G): N 109.098 109.098 104.728 4.370 RESID 45 (G): C 175.522 175.522 175.338 0.184 RESID 45 (G): CA 46.400 46.400 45.334 1.066 RESID 45 (G): H 8.536 8.536 7.972 0.564 RESID 46 (F): N 121.592 121.592 123.879 -2.287 RESID 46 (F): HA 4.417 4.417 4.091 0.326 RESID 46 (F): C 177.561 177.561 176.787 0.774 RESID 46 (F): CA 60.080 60.080 61.914 -1.834 RESID 46 (F): CB 38.911 38.911 39.294 -0.383 RESID 46 (F): H 8.071 8.071 8.723 -0.652 RESID 47 (L): N 121.344 121.344 118.882 2.462 RESID 47 (L): HA 4.042 4.042 3.619 0.423 RESID 47 (L): C 179.621 179.621 178.489 1.132 RESID 47 (L): CA 57.460 57.460 57.874 -0.414 RESID 47 (L): CB 41.637 41.637 41.723 -0.086 RESID 47 (L): H 8.215 8.215 8.042 0.173 RESID 48 (E): N 121.986 121.986 119.452 2.534 RESID 48 (E): HA 3.988 3.988 3.622 0.366 RESID 48 (E): C 177.573 177.573 178.429 -0.856 RESID 48 (E): CA 59.307 59.307 59.489 -0.182 RESID 48 (E): CB 29.648 29.648 29.372 0.276 RESID 48 (E): H 8.225 8.225 7.849 0.376 RESID 49 (K): N 118.759 118.759 117.840 0.919 RESID 49 (K): HA 3.243 3.243 3.564 -0.321 RESID 49 (K): C 177.659 177.659 178.374 -0.715 RESID 49 (K): CA 59.886 59.886 60.070 -0.184 RESID 49 (K): CB 32.302 32.302 32.242 0.060 RESID 49 (K): H 7.790 7.790 8.205 -0.415 RESID 50 (A): N 120.023 120.023 120.416 -0.393 RESID 50 (A): HA 3.959 3.959 3.747 0.212 RESID 50 (A): C 180.486 180.486 178.962 1.524 RESID 50 (A): CA 54.882 54.882 54.911 -0.029 RESID 50 (A): CB 17.877 17.877 17.831 0.046 RESID 50 (A): H 7.798 7.798 7.227 0.571 RESID 51 (A): N 121.955 121.955 121.055 0.900 RESID 51 (A): HA 4.113 4.113 3.810 0.303 RESID 51 (A): C 180.762 180.762 179.626 1.136 RESID 51 (A): CA 55.111 55.111 55.114 -0.003 RESID 51 (A): CB 18.041 18.041 17.788 0.253 RESID 51 (A): H 7.809 7.809 7.418 0.391 RESID 52 (V): N 120.415 120.415 118.569 1.846 RESID 52 (V): HA 3.650 3.650 3.642 0.008 RESID 52 (V): C 178.567 178.567 178.335 0.232 RESID 52 (V): CA 67.227 67.227 66.579 0.648 RESID 52 (V): CB 31.110 31.110 30.787 0.323 RESID 52 (V): H 7.944 7.944 7.419 0.525 RESID 53 (K): N 119.231 119.231 116.745 2.486 RESID 53 (K): HA 3.564 3.564 3.687 -0.123 RESID 53 (K): C 178.546 178.546 179.039 -0.493 RESID 53 (K): CA 60.720 60.720 59.247 1.473 RESID 53 (K): CB 32.251 32.251 31.628 0.623 RESID 53 (K): H 8.132 8.132 8.100 0.032 RESID 54 (K): N 119.514 119.514 119.880 -0.366 RESID 54 (K): HA 3.993 3.993 4.120 -0.127 RESID 54 (K): C 179.987 179.987 178.753 1.234 RESID 54 (K): CA 60.237 60.237 59.240 0.997 RESID 54 (K): CB 32.483 32.483 32.483 -0.000 RESID 54 (K): H 7.956 7.956 7.938 0.018 RESID 55 (M): N 119.732 119.732 117.754 1.978 RESID 55 (M): HA 4.251 4.251 4.067 0.184 RESID 55 (M): C 177.536 177.536 178.683 -1.147 RESID 55 (M): CA 58.396 58.396 58.493 -0.097 RESID 55 (M): CB 34.228 34.228 32.445 1.783 RESID 55 (M): H 7.816 7.816 8.375 -0.559 RESID 56 (A): N 122.295 122.295 122.213 0.082 RESID 56 (A): HA 4.152 4.152 4.336 -0.184 RESID 56 (A): C 179.615 179.615 179.009 0.606 RESID 56 (A): CA 55.338 55.338 55.023 0.315 RESID 56 (A): CB 19.106 19.106 18.446 0.660 RESID 56 (A): H 8.724 8.724 8.193 0.531 RESID 57 (K): N 117.704 117.704 119.704 -2.000 RESID 57 (K): HA 4.084 4.084 4.170 -0.086 RESID 57 (K): C 179.358 179.358 178.982 0.376 RESID 57 (K): CA 59.974 59.974 59.695 0.279 RESID 57 (K): CB 32.501 32.501 32.417 0.084 RESID 57 (K): H 8.444 8.444 7.754 0.690 RESID 58 (A): N 122.736 122.736 120.565 2.171 RESID 58 (A): HA 4.171 4.171 4.099 0.072 RESID 58 (A): C 180.708 180.708 179.014 1.694 RESID 58 (A): CA 55.111 55.111 54.771 0.340 RESID 58 (A): CB 17.548 17.548 18.505 -0.957 RESID 58 (A): H 7.701 7.701 7.593 0.108 RESID 59 (I): N 117.672 117.672 119.468 -1.796 RESID 59 (I): HA 3.673 3.673 3.997 -0.324 RESID 59 (I): C 177.728 177.728 178.016 -0.288 RESID 59 (I): CA 63.978 63.978 64.305 -0.327 RESID 59 (I): CB 37.813 37.813 38.182 -0.369 RESID 59 (I): H 7.547 7.547 7.632 -0.085 RESID 60 (M): N 117.653 117.653 117.248 0.405 RESID 60 (M): HA 4.098 4.098 4.060 0.038 RESID 60 (M): C 178.085 178.085 177.508 0.577 RESID 60 (M): CA 58.060 58.060 58.118 -0.058 RESID 60 (M): CB 32.178 32.178 32.341 -0.163 RESID 60 (M): H 7.718 7.718 8.005 -0.287 RESID 61 (A): N 118.874 118.874 120.291 -1.417 RESID 61 (A): HA 4.274 4.274 4.342 -0.068 RESID 61 (A): C 177.758 177.758 177.621 0.137 RESID 61 (A): CA 53.442 53.442 52.952 0.490 RESID 61 (A): CB 19.068 19.068 19.808 -0.740 RESID 61 (A): H 7.513 7.513 7.619 -0.106 RESID 62 (D): N 115.735 115.735 119.445 -3.710 RESID 62 (D): HA 4.933 4.933 4.942 -0.009 RESID 62 (D): C 172.960 172.960 174.778 -1.818 RESID 62 (D): CA 51.124 51.124 51.811 -0.687 RESID 62 (D): CB 41.384 41.384 41.578 -0.194 RESID 62 (D): H 7.615 7.615 7.850 -0.235 RESID 63 (P): HA 4.446 4.446 4.444 0.002 RESID 63 (P): C 179.157 179.157 176.743 2.414 RESID 63 (P): CA 64.399 64.399 63.927 0.472 RESID 63 (P): CB 32.260 32.260 32.061 0.199 RESID 64 (N): N 115.566 115.566 115.199 0.367 RESID 64 (N): HA 4.552 4.552 4.673 -0.121 RESID 64 (N): C 176.867 176.867 176.778 0.089 RESID 64 (N): CA 55.321 55.321 54.500 0.821 RESID 64 (N): CB 37.901 37.901 38.125 -0.224 RESID 64 (N): H 8.094 8.094 8.401 -0.307 RESID 65 (K): N 118.691 118.691 120.889 -2.198 RESID 65 (K): HA 4.178 4.178 4.048 0.130 RESID 65 (K): C 175.844 175.844 178.033 -2.189 RESID 65 (K): CA 56.234 56.234 58.349 -2.115 RESID 65 (K): CB 32.877 32.877 32.100 0.777 RESID 65 (K): H 8.185 8.185 7.539 0.646 RESID 66 (A): N 120.147 120.147 122.121 -1.974 RESID 66 (A): HA 3.042 3.042 3.371 -0.329 RESID 66 (A): C 176.697 176.697 178.400 -1.703 RESID 66 (A): CA 55.812 55.812 55.549 0.263 RESID 66 (A): CB 18.234 18.234 17.707 0.527 RESID 66 (A): H 7.233 7.233 7.892 -0.659 RESID 67 (D): N 114.524 114.524 117.998 -3.474 RESID 67 (D): HA 4.173 4.173 4.415 -0.242 RESID 67 (D): C 178.071 178.071 178.563 -0.492 RESID 67 (D): CA 58.368 58.368 57.726 0.642 RESID 67 (D): CB 40.644 40.644 40.081 0.563 RESID 67 (D): H 8.114 8.114 8.195 -0.081 RESID 68 (E): N 117.486 117.486 119.955 -2.469 RESID 68 (E): HA 3.893 3.893 4.029 -0.136 RESID 68 (E): C 178.885 178.885 178.747 0.138 RESID 68 (E): CA 58.745 58.745 58.786 -0.041 RESID 68 (E): CB 29.661 29.661 29.215 0.446 RESID 68 (E): H 7.846 7.846 7.680 0.166 RESID 69 (V): N 120.957 120.957 120.158 0.799 RESID 69 (V): HA 3.046 3.046 3.099 -0.053 RESID 69 (V): C 176.618 176.618 177.871 -1.253 RESID 69 (V): CA 66.453 66.453 66.265 0.188 RESID 69 (V): CB 31.039 31.039 30.278 0.761 RESID 69 (V): H 7.325 7.325 7.706 -0.381 RESID 70 (Y): N 117.638 117.638 117.826 -0.188 RESID 70 (Y): HA 4.175 4.175 3.920 0.255 RESID 70 (Y): C 178.493 178.493 177.959 0.534 RESID 70 (Y): CA 57.481 57.481 61.621 -4.141 RESID 70 (Y): CB 33.863 33.863 36.425 -2.562 RESID 70 (Y): H 8.483 8.483 8.068 0.415 RESID 71 (K): N 117.283 117.283 118.209 -0.926 RESID 71 (K): HA 4.214 4.214 4.052 0.162 RESID 71 (K): C 178.790 178.790 179.139 -0.349 RESID 71 (K): CA 59.793 59.793 59.470 0.323 RESID 71 (K): CB 32.507 32.507 31.893 0.614 RESID 71 (K): H 7.754 7.754 7.883 -0.129 RESID 72 (K): N 120.053 120.053 120.427 -0.374 RESID 72 (K): HA 4.141 4.141 3.963 0.178 RESID 72 (K): C 180.399 180.399 178.807 1.592 RESID 72 (K): CA 59.728 59.728 59.914 -0.186 RESID 72 (K): CB 32.014 32.014 32.356 -0.342 RESID 72 (K): H 7.386 7.386 7.632 -0.246 RESID 73 (W): N 121.910 121.910 120.228 1.682 RESID 73 (W): HA 4.513 4.513 4.311 0.202 RESID 73 (W): C 177.981 177.981 178.951 -0.970 RESID 73 (W): CA 57.915 57.915 59.999 -2.084 RESID 73 (W): CB 29.562 29.562 27.926 1.636 RESID 73 (W): H 8.659 8.659 8.304 0.355 RESID 74 (A): N 123.471 123.471 120.001 3.470 RESID 74 (A): HA 4.492 4.492 4.246 0.246 RESID 74 (A): C 182.881 182.881 179.659 3.222 RESID 74 (A): CA 55.349 55.349 55.186 0.163 RESID 74 (A): CB 18.392 18.392 18.255 0.137 RESID 74 (A): H 9.137 9.137 7.992 1.145 RESID 75 (D): N 121.896 121.896 116.277 5.619 RESID 75 (D): HA 4.464 4.464 4.423 0.041 RESID 75 (D): C 178.714 178.714 177.889 0.825 RESID 75 (D): CA 57.094 57.094 56.429 0.665 RESID 75 (D): CB 40.585 40.585 40.809 -0.224 RESID 75 (D): H 8.804 8.804 7.669 1.135 RESID 76 (K): N 118.966 118.966 117.023 1.943 RESID 76 (K): HA 4.029 4.029 3.991 0.038 RESID 76 (K): C 176.868 176.868 177.708 -0.840 RESID 76 (K): CA 56.497 56.497 56.582 -0.085 RESID 76 (K): CB 31.685 31.685 32.459 -0.774 RESID 76 (K): H 7.630 7.630 8.111 -0.481 RESID 77 (G): N 107.310 107.310 106.578 0.732 RESID 77 (G): C 175.407 175.407 174.240 1.167 RESID 77 (G): CA 45.189 45.189 44.779 0.410 RESID 77 (G): H 7.901 7.901 7.561 0.340 RESID 78 (Y): N 117.917 117.917 119.611 -1.694 RESID 78 (Y): HA 5.292 5.292 4.855 0.437 RESID 78 (Y): C 178.422 178.422 175.672 2.750 RESID 78 (Y): CA 55.545 55.545 55.964 -0.419 RESID 78 (Y): CB 36.781 36.781 40.521 -3.740 RESID 78 (Y): H 7.506 7.506 7.548 -0.042 RESID 79 (T): N 119.420 119.420 113.315 6.105 RESID 79 (T): HA 4.518 4.518 4.888 -0.370 RESID 79 (T): C 175.648 175.648 175.471 0.177 RESID 79 (T): CA 60.027 60.027 59.669 0.358 RESID 79 (T): CB 71.622 71.622 70.336 1.286 RESID 79 (T): H 8.957 8.957 8.477 0.480 RESID 80 (L): N 119.655 119.655 122.953 -3.298 RESID 80 (L): HA 4.180 4.180 4.123 0.057 RESID 80 (L): C 180.085 180.085 178.761 1.324 RESID 80 (L): CA 58.913 58.913 58.984 -0.071 RESID 80 (L): CB 39.653 39.653 41.724 -2.071 RESID 80 (L): H 9.005 9.005 8.706 0.299 RESID 81 (T): N 115.259 115.259 113.690 1.569 RESID 81 (T): HA 3.939 3.939 3.929 0.010 RESID 81 (T): C 177.000 177.000 176.200 0.800 RESID 81 (T): CA 66.349 66.349 67.511 -1.162 RESID 81 (T): CB 68.591 68.591 68.290 0.301 RESID 81 (T): H 8.135 8.135 7.902 0.233 RESID 82 (Q): N 121.304 121.304 119.338 1.966 RESID 82 (Q): HA 3.653 3.653 3.746 -0.093 RESID 82 (Q): C 178.354 178.354 177.930 0.424 RESID 82 (Q): CA 58.640 58.640 58.388 0.252 RESID 82 (Q): CB 28.914 28.914 28.201 0.713 RESID 82 (Q): H 7.641 7.641 8.196 -0.555 RESID 83 (M): N 117.464 117.464 119.238 -1.774 RESID 83 (M): HA 4.425 4.425 3.957 0.468 RESID 83 (M): C 177.906 177.906 178.221 -0.315 RESID 83 (M): CA 55.462 55.462 57.807 -2.345 RESID 83 (M): CB 29.014 29.014 32.007 -2.993 RESID 83 (M): H 8.665 8.665 8.449 0.216 RESID 84 (S): N 114.879 114.879 115.119 -0.240 RESID 84 (S): HA 3.689 3.689 3.826 -0.137 RESID 84 (S): C 176.666 176.666 175.911 0.755 RESID 84 (S): CA 61.347 61.347 61.994 -0.647 RESID 84 (S): CB 62.356 62.356 62.891 -0.535 RESID 84 (S): H 8.607 8.607 7.860 0.747 RESID 85 (N): N 117.904 117.904 117.397 0.507 RESID 85 (N): HA 4.415 4.415 4.269 0.146 RESID 85 (N): C 177.997 177.997 177.790 0.207 RESID 85 (N): CA 55.953 55.953 55.740 0.213 RESID 85 (N): CB 38.260 38.260 37.914 0.346 RESID 85 (N): H 7.204 7.204 7.529 -0.325 RESID 86 (F): N 118.316 118.316 117.482 0.834 RESID 86 (F): HA 4.428 4.428 4.280 0.148 RESID 86 (F): C 177.478 177.478 176.943 0.535 RESID 86 (F): CA 58.394 58.394 59.044 -0.650 RESID 86 (F): CB 38.835 38.835 38.750 0.085 RESID 86 (F): H 8.367 8.367 7.459 0.908 RESID 87 (L): N 112.533 112.533 117.281 -4.748 RESID 87 (L): HA 4.100 4.100 4.058 0.042 RESID 87 (L): C 176.474 176.474 175.914 0.560 RESID 87 (L): CA 54.549 54.549 54.835 -0.286 RESID 87 (L): CB 41.371 41.371 40.891 0.480 RESID 87 (L): H 7.778 7.778 7.579 0.199 RESID 88 (K): N 119.798 119.798 120.281 -0.483 RESID 88 (K): HA 4.248 4.248 4.422 -0.174 RESID 88 (K): C 176.594 176.594 175.792 0.802 RESID 88 (K): CA 57.674 57.674 55.489 2.185 RESID 88 (K): CB 32.671 32.671 31.209 1.462 RESID 88 (K): H 7.328 7.328 7.420 -0.092 RESID 89 (S): N 117.937 117.937 118.257 -0.320 RESID 89 (S): HA 4.785 4.785 4.515 0.270 RESID 89 (S): CA 57.375 57.375 58.073 -0.698 RESID 89 (S): CB 64.838 64.838 63.417 1.421 RESID 89 (S): H 8.197 8.197 8.412 -0.215 RESID 90 (K): HA 4.154 4.154 4.045 0.109 RESID 90 (K): C 177.472 177.472 175.913 1.559 RESID 90 (K): CA 58.394 58.394 57.391 1.003 RESID 90 (K): CB 31.767 31.767 31.371 0.396 RESID 90 (K): H 7.981 7.981 7.770 0.211 RESID 91 (T): N 113.435 113.435 113.957 -0.522 RESID 91 (T): HA 4.342 4.342 4.383 -0.041 RESID 91 (T): C 174.236 174.236 174.035 0.201 RESID 91 (T): CA 61.203 61.203 62.077 -0.874 RESID 91 (T): CB 69.254 69.254 69.750 -0.496 RESID 91 (T): H 7.942 7.942 8.293 -0.351 RESID 92 (A): N 129.685 129.685 123.049 6.636 RESID 92 (A): HA 4.178 4.178 4.219 -0.041 RESID 92 (A): C 178.710 178.710 176.830 1.880 RESID 92 (A): CA 53.583 53.583 52.337 1.246 RESID 92 (A): CB 18.081 18.081 18.032 0.049 RESID 92 (A): H 8.603 8.603 7.817 0.786 RESID 93 (G): N 109.919 109.919 105.686 4.233 RESID 93 (G): C 176.310 176.310 173.284 3.026 RESID 93 (G): CA 45.505 45.505 44.837 0.668 RESID 93 (G): H 8.823 8.823 8.050 0.773 RESID 94 (K): N 120.949 120.949 121.189 -0.240 RESID 94 (K): HA 3.792 3.792 4.544 -0.752 RESID 94 (K): C 177.630 177.630 176.418 1.212 RESID 94 (K): CA 59.606 59.606 54.984 4.622 RESID 94 (K): CB 33.246 33.246 33.879 -0.633 RESID 94 (K): H 7.501 7.501 8.125 -0.624 RESID 95 (Y): N 113.034 113.034 119.288 -6.254 RESID 95 (Y): HA 5.047 5.047 4.180 0.867 RESID 95 (Y): C 176.649 176.649 175.690 0.959 RESID 95 (Y): CA 56.936 56.936 58.460 -1.524 RESID 95 (Y): CB 39.000 39.000 36.571 2.429 RESID 95 (Y): H 8.670 8.670 8.756 -0.086 RESID 96 (D): N 123.097 123.097 119.348 3.749 RESID 96 (D): HA 4.329 4.329 4.430 -0.101 RESID 96 (D): C 178.087 178.087 178.008 0.079 RESID 96 (D): CA 58.619 58.619 56.717 1.902 RESID 96 (D): CB 39.570 39.570 40.998 -1.428 RESID 96 (D): H 7.756 7.756 8.696 -0.940 RESID 97 (R): N 118.384 118.384 118.004 0.380 RESID 97 (R): HA 4.262 4.262 4.221 0.041 RESID 97 (R): C 179.927 179.927 178.311 1.616 RESID 97 (R): CA 59.746 59.746 58.951 0.795 RESID 97 (R): CB 29.794 29.794 29.551 0.243 RESID 97 (R): H 8.897 8.897 8.665 0.232 RESID 98 (V): N 119.642 119.642 119.213 0.429 RESID 98 (V): HA 3.938 3.938 4.216 -0.278 RESID 98 (V): C 179.630 179.630 177.703 1.927 RESID 98 (V): CA 65.804 65.804 65.477 0.327 RESID 98 (V): CB 32.054 32.054 32.531 -0.477 RESID 98 (V): H 7.578 7.578 7.363 0.215 RESID 99 (Y): N 122.432 122.432 122.092 0.340 RESID 99 (Y): HA 3.934 3.934 4.168 -0.234 RESID 99 (Y): C 176.400 176.400 177.364 -0.964 RESID 99 (Y): CA 62.906 62.906 62.361 0.545 RESID 99 (Y): CB 38.322 38.322 38.577 -0.255 RESID 99 (Y): H 8.635 8.635 8.077 0.558 RESID 100 (N): N 117.211 117.211 117.151 0.060 RESID 100 (N): HA 4.286 4.286 4.276 0.010 RESID 100 (N): C 178.488 178.488 177.690 0.798 RESID 100 (N): CA 55.856 55.856 56.435 -0.579 RESID 100 (N): CB 37.849 37.849 37.638 0.211 RESID 100 (N): H 9.024 9.024 8.525 0.499 RESID 101 (G): N 105.413 105.413 108.477 -3.064 RESID 101 (G): C 175.833 175.833 175.621 0.212 RESID 101 (G): CA 47.032 47.032 47.029 0.003 RESID 101 (G): H 7.908 7.908 7.759 0.149 RESID 102 (Y): N 126.373 126.373 123.262 3.111 RESID 102 (Y): HA 3.467 3.467 3.984 -0.517 RESID 102 (Y): C 176.016 176.016 177.600 -1.584 RESID 102 (Y): CA 59.553 59.553 59.687 -0.134 RESID 102 (Y): CB 37.890 37.890 38.423 -0.533 RESID 102 (Y): H 7.581 7.581 7.726 -0.145 RESID 103 (V): N 117.870 117.870 119.333 -1.463 RESID 103 (V): HA 3.142 3.142 3.206 -0.064 RESID 103 (V): C 178.786 178.786 178.070 0.716 RESID 103 (V): CA 66.577 66.577 66.684 -0.107 RESID 103 (V): CB 31.747 31.747 31.433 0.314 RESID 103 (V): H 7.510 7.510 7.305 0.205 RESID 104 (I): N 116.770 116.770 118.496 -1.726 RESID 104 (I): HA 3.692 3.692 3.561 0.131 RESID 104 (I): C 178.703 178.703 178.363 0.340 RESID 104 (I): CA 63.837 63.837 64.781 -0.944 RESID 104 (I): CB 37.932 37.932 37.790 0.142 RESID 104 (I): H 7.056 7.056 7.320 -0.264 RESID 105 (H): N 121.324 121.324 120.058 1.266 RESID 105 (H): HA 3.952 3.952 4.120 -0.168 RESID 105 (H): C 176.974 176.974 177.804 -0.830 RESID 105 (H): CA 60.150 60.150 59.902 0.248 RESID 105 (H): CB 30.524 30.524 29.686 0.839 RESID 105 (H): H 7.864 7.864 7.724 0.140 RESID 106 (L): N 115.126 115.126 119.330 -4.204 RESID 106 (L): HA 3.835 3.835 4.355 -0.520 RESID 106 (L): C 177.315 177.315 178.206 -0.891 RESID 106 (L): CA 55.707 55.707 57.327 -1.620 RESID 106 (L): CB 42.041 42.041 41.734 0.307 RESID 106 (L): H 7.517 7.517 7.847 -0.330 RESID 107 (D): N 119.221 119.221 119.290 -0.069 RESID 107 (D): HA 4.501 4.501 4.381 0.120 RESID 107 (D): C 175.224 175.224 176.732 -1.508 RESID 107 (D): CA 54.618 54.618 55.501 -0.883 RESID 107 (D): CB 40.765 40.765 41.050 -0.285 RESID 107 (D): H 7.512 7.512 7.924 -0.412 N HA C CA CB H RESID 7 (G): 0.505 ----- 1.755 0.854 ----- -0.349 RESID 8 (N): 0.492 -0.179 1.003 0.849 -1.934 -0.604 RESID 9 (V): 1.218 -0.678 0.449 0.140 -0.223 -0.498 RESID 10 (D): 4.060 -0.131 2.077 0.547 -1.325 -0.075 RESID 11 (S): -0.659 -0.521 1.388 1.001 -0.226 -0.057 RESID 12 (N): -1.139 -0.146 2.690 0.780 -0.866 -0.226 RESID 13 (Q): 0.418 -0.288 2.259 1.180 -2.213 -0.229 RESID 14 (N): -0.405 -0.241 0.701 0.828 -1.307 -0.113 RESID 15 (K): -1.473 -0.101 0.293 1.313 -0.556 -0.177 RESID 16 (A): 0.617 0.050 1.358 0.806 -0.404 0.033 RESID 17 (S): -0.921 -0.165 1.086 1.452 0.668 -0.116 RESID 18 (M): -3.314 0.091 1.451 0.237 -0.552 -0.410 RESID 19 (L): -0.080 -0.568 2.644 1.992 -1.352 0.024 RESID 20 (Q): 0.246 -0.456 1.661 0.631 -0.860 -0.336 RESID 21 (A): -0.948 -0.465 1.447 1.081 -1.192 -0.192 RESID 22 (R): -4.058 -0.399 2.215 1.009 -0.553 -0.366 RESID 23 (L): -0.344 -0.324 0.969 1.452 -1.122 -0.256 RESID 24 (N): -3.706 -0.091 0.053 0.156 -0.551 -0.248 RESID 25 (D): -2.131 0.136 -0.510 -1.042 0.160 -0.596 RESID 26 (E): -0.529 0.096 0.683 -0.300 0.251 -0.059 RESID 27 (A): 0.580 -0.144 1.093 0.873 -0.437 0.470 RESID 28 (G): -0.402 ----- -0.349 0.869 ----- 0.169 RESID 29 (G): -3.698 ----- -0.263 -0.080 ----- -0.228 RESID 30 (T): -3.333 -0.045 0.873 0.611 -0.363 0.331 RESID 31 (R): -2.137 0.240 0.120 -0.420 0.494 -0.060 RESID 32 (L): -2.436 -0.024 0.035 0.854 -0.422 0.204 RESID 33 (L): 2.457 0.251 0.357 -0.213 0.269 0.082 RESID 34 (R): 2.993 0.309 0.090 0.039 0.738 0.001 RESID 35 (V): 3.876 0.331 -0.078 -1.087 0.422 -0.010 RESID 36 (H): 3.118 0.104 -1.246 -0.007 0.400 0.122 RESID 37 (H): ----- 0.173 -0.306 -1.248 1.046 ----- RESID 38 (E): 3.186 0.093 1.028 -0.368 0.305 0.220 RESID 39 (S): -1.505 -0.103 1.063 1.495 -0.755 0.283 RESID 40 (D): 0.338 0.303 2.056 -0.232 0.289 -0.034 RESID 41 (T): 0.722 -0.332 1.414 2.162 -1.203 0.081 RESID 42 (E): -2.991 0.055 -0.388 0.584 0.878 -0.337 RESID 43 (E): -5.058 0.120 -1.625 -2.829 0.562 -0.554 RESID 44 (R): 3.458 0.146 -0.432 -1.238 0.713 -0.255 RESID 45 (G): 4.370 ----- 0.184 1.066 ----- 0.564 RESID 46 (F): -2.287 0.326 0.774 -1.834 -0.383 -0.652 RESID 47 (L): 2.462 0.423 1.132 -0.414 -0.086 0.173 RESID 48 (E): 2.534 0.366 -0.856 -0.182 0.276 0.376 RESID 49 (K): 0.919 -0.321 -0.715 -0.184 0.060 -0.415 RESID 50 (A): -0.393 0.212 1.524 -0.029 0.046 0.571 RESID 51 (A): 0.900 0.303 1.136 -0.003 0.253 0.391 RESID 52 (V): 1.846 0.008 0.232 0.648 0.323 0.525 RESID 53 (K): 2.486 -0.123 -0.493 1.473 0.623 0.032 RESID 54 (K): -0.366 -0.127 1.234 0.997 -0.000 0.018 RESID 55 (M): 1.978 0.184 -1.147 -0.097 1.783 -0.559 RESID 56 (A): 0.082 -0.184 0.606 0.315 0.660 0.531 RESID 57 (K): -2.000 -0.086 0.376 0.279 0.084 0.690 RESID 58 (A): 2.171 0.072 1.694 0.340 -0.957 0.108 RESID 59 (I): -1.796 -0.324 -0.288 -0.327 -0.369 -0.085 RESID 60 (M): 0.405 0.038 0.577 -0.058 -0.163 -0.287 RESID 61 (A): -1.417 -0.068 0.137 0.490 -0.740 -0.106 RESID 62 (D): -3.710 -0.009 -1.818 -0.687 -0.194 -0.235 RESID 63 (P): ----- 0.002 2.414 0.472 0.199 ----- RESID 64 (N): 0.367 -0.121 0.089 0.821 -0.224 -0.307 RESID 65 (K): -2.198 0.130 -2.189 -2.115 0.777 0.646 RESID 66 (A): -1.974 -0.329 -1.703 0.263 0.527 -0.659 RESID 67 (D): -3.474 -0.242 -0.492 0.642 0.563 -0.081 RESID 68 (E): -2.469 -0.136 0.138 -0.041 0.446 0.166 RESID 69 (V): 0.799 -0.053 -1.253 0.188 0.761 -0.381 RESID 70 (Y): -0.188 0.255 0.534 -4.141 -2.562 0.415 RESID 71 (K): -0.926 0.162 -0.349 0.323 0.614 -0.129 RESID 72 (K): -0.374 0.178 1.592 -0.186 -0.342 -0.246 RESID 73 (W): 1.682 0.202 -0.970 -2.084 1.636 0.355 RESID 74 (A): 3.470 0.246 3.222 0.163 0.137 1.145 RESID 75 (D): 5.619 0.041 0.825 0.665 -0.224 1.135 RESID 76 (K): 1.943 0.038 -0.840 -0.085 -0.774 -0.481 RESID 77 (G): 0.732 ----- 1.167 0.410 ----- 0.340 RESID 78 (Y): -1.694 0.437 2.750 -0.419 -3.740 -0.042 RESID 79 (T): 6.105 -0.370 0.177 0.358 1.286 0.480 RESID 80 (L): -3.298 0.057 1.324 -0.071 -2.071 0.299 RESID 81 (T): 1.569 0.010 0.800 -1.162 0.301 0.233 RESID 82 (Q): 1.966 -0.093 0.424 0.252 0.713 -0.555 RESID 83 (M): -1.774 0.468 -0.315 -2.345 -2.993 0.216 RESID 84 (S): -0.240 -0.137 0.755 -0.647 -0.535 0.747 RESID 85 (N): 0.507 0.146 0.207 0.213 0.346 -0.325 RESID 86 (F): 0.834 0.148 0.535 -0.650 0.085 0.908 RESID 87 (L): -4.748 0.042 0.560 -0.286 0.480 0.199 RESID 88 (K): -0.483 -0.174 0.802 2.185 1.462 -0.092 RESID 89 (S): -0.320 0.270 ----- -0.698 1.421 -0.215 RESID 90 (K): ----- 0.109 1.559 1.003 0.396 0.211 RESID 91 (T): -0.522 -0.041 0.201 -0.874 -0.496 -0.351 RESID 92 (A): 6.636 -0.041 1.880 1.246 0.049 0.786 RESID 93 (G): 4.233 ----- 3.026 0.668 ----- 0.773 RESID 94 (K): -0.240 -0.752 1.212 4.622 -0.633 -0.624 RESID 95 (Y): -6.254 0.867 0.959 -1.524 2.429 -0.086 RESID 96 (D): 3.749 -0.101 0.079 1.902 -1.428 -0.940 RESID 97 (R): 0.380 0.041 1.616 0.795 0.243 0.232 RESID 98 (V): 0.429 -0.278 1.927 0.327 -0.477 0.215 RESID 99 (Y): 0.340 -0.234 -0.964 0.545 -0.255 0.558 RESID 100 (N): 0.060 0.010 0.798 -0.579 0.211 0.499 RESID 101 (G): -3.064 ----- 0.212 0.003 ----- 0.149 RESID 102 (Y): 3.111 -0.517 -1.584 -0.134 -0.533 -0.145 RESID 103 (V): -1.463 -0.064 0.716 -0.107 0.314 0.205 RESID 104 (I): -1.726 0.131 0.340 -0.944 0.142 -0.264 RESID 105 (H): 1.266 -0.168 -0.830 0.248 0.839 0.140 RESID 106 (L): -4.204 -0.520 -0.891 -1.620 0.307 -0.330 RESID 107 (D): -0.069 0.120 -1.508 -0.883 -0.285 -0.412 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 98 Average Difference: 0.007 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 109 Average Difference: 0.010 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 101 Average Difference: -0.541 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 102 Average Difference: -0.141 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 95 Average Difference: 0.126 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 99 Average Difference: -0.017 +/- 0.411 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.823 -0.343 RESID 6 (S): C 174.995 174.995 173.839 1.156 RESID 6 (S): CA 58.675 58.675 57.661 1.014 RESID 6 (S): CB 63.822 63.822 64.427 -0.605 RESID 7 (G): N 110.458 110.458 109.301 1.157 RESID 7 (G): C 173.853 173.853 172.851 1.002 RESID 7 (G): CA 45.347 45.347 45.263 0.084 RESID 7 (G): H 8.394 8.394 8.434 -0.040 RESID 8 (N): N 119.020 119.020 119.853 -0.833 RESID 8 (N): HA 4.757 4.757 4.838 -0.081 RESID 8 (N): C 175.389 175.389 175.156 0.233 RESID 8 (N): CA 53.231 53.231 52.153 1.078 RESID 8 (N): CB 38.959 38.959 39.601 -0.642 RESID 8 (N): H 8.308 8.308 8.361 -0.053 RESID 9 (V): N 120.281 120.281 122.076 -1.795 RESID 9 (V): HA 4.115 4.115 4.094 0.021 RESID 9 (V): C 175.980 175.980 175.482 0.498 RESID 9 (V): CA 62.468 62.468 62.602 -0.135 RESID 9 (V): CB 32.712 32.712 31.903 0.809 RESID 9 (V): H 8.173 8.173 8.312 -0.139 RESID 10 (D): N 123.840 123.840 129.298 -5.458 RESID 10 (D): HA 4.624 4.624 4.755 -0.131 RESID 10 (D): C 176.599 176.599 176.284 0.315 RESID 10 (D): CA 54.390 54.390 54.009 0.381 RESID 10 (D): CB 41.343 41.343 42.052 -0.709 RESID 10 (D): H 8.418 8.418 8.524 -0.106 RESID 11 (S): N 117.003 117.003 116.356 0.647 RESID 11 (S): HA 4.395 4.395 4.563 -0.168 RESID 11 (S): C 174.834 174.834 174.224 0.610 RESID 11 (S): CA 58.886 58.886 58.282 0.604 RESID 11 (S): CB 63.740 63.740 62.929 0.811 RESID 11 (S): H 8.312 8.312 8.342 -0.030 RESID 12 (N): N 120.512 120.512 121.803 -1.291 RESID 12 (N): HA 4.685 4.685 4.604 0.081 RESID 12 (N): C 175.646 175.646 174.806 0.840 RESID 12 (N): CA 53.793 53.793 54.166 -0.373 RESID 12 (N): CB 38.630 38.630 39.098 -0.468 RESID 12 (N): H 8.511 8.511 8.346 0.165 RESID 13 (Q): N 120.057 120.057 120.594 -0.537 RESID 13 (Q): HA 4.238 4.238 4.150 0.088 RESID 13 (Q): C 175.988 175.988 174.766 1.222 RESID 13 (Q): CA 56.447 56.447 56.656 -0.209 RESID 13 (Q): CB 29.137 29.137 27.614 1.523 RESID 13 (Q): H 8.258 8.258 8.261 -0.003 RESID 14 (N): N 119.323 119.323 122.887 -3.564 RESID 14 (N): HA 4.685 4.685 4.683 0.002 RESID 14 (N): C 175.552 175.552 173.599 1.953 RESID 14 (N): CA 53.565 53.565 52.831 0.734 RESID 14 (N): CB 38.763 38.763 39.194 -0.431 RESID 14 (N): H 8.377 8.377 8.083 0.294 RESID 15 (K): N 121.938 121.938 118.892 3.046 RESID 15 (K): HA 4.214 4.214 3.938 0.276 RESID 15 (K): C 176.933 176.933 175.537 1.396 RESID 15 (K): CA 57.235 57.235 56.811 0.424 RESID 15 (K): CB 32.753 32.753 30.768 1.985 RESID 15 (K): H 8.224 8.224 8.662 -0.438 RESID 16 (A): N 123.956 123.956 120.783 3.173 RESID 16 (A): HA 4.274 4.274 4.472 -0.198 RESID 16 (A): C 178.593 178.593 178.005 0.588 RESID 16 (A): CA 53.442 53.442 51.687 1.755 RESID 16 (A): CB 18.863 18.863 20.209 -1.346 RESID 16 (A): H 8.292 8.292 7.817 0.475 RESID 17 (S): N 114.462 114.462 117.483 -3.021 RESID 17 (S): HA 4.365 4.365 4.381 -0.016 RESID 17 (S): C 175.370 175.370 174.535 0.835 RESID 17 (S): CA 59.077 59.077 58.455 0.622 RESID 17 (S): CB 63.383 63.383 62.468 0.915 RESID 17 (S): H 8.200 8.200 8.684 -0.484 RESID 18 (M): N 121.999 121.999 125.814 -3.815 RESID 18 (M): HA 4.429 4.429 4.322 0.107 RESID 18 (M): C 176.829 176.829 177.348 -0.519 RESID 18 (M): CA 56.357 56.357 57.715 -1.358 RESID 18 (M): CB 32.630 32.630 32.740 -0.110 RESID 18 (M): H 8.214 8.214 8.146 0.068 RESID 19 (L): N 122.083 122.083 118.873 3.210 RESID 19 (L): HA 4.256 4.256 3.999 0.257 RESID 19 (L): C 177.774 177.774 178.659 -0.885 RESID 19 (L): CA 56.111 56.111 58.032 -1.921 RESID 19 (L): CB 42.041 42.041 40.343 1.698 RESID 19 (L): H 8.076 8.076 8.083 -0.007 RESID 20 (Q): N 120.123 120.123 119.118 1.005 RESID 20 (Q): HA 4.207 4.207 4.038 0.169 RESID 20 (Q): C 176.166 176.166 176.119 0.047 RESID 20 (Q): CA 56.409 56.409 57.912 -1.503 RESID 20 (Q): CB 29.196 29.196 28.598 0.598 RESID 20 (Q): H 8.174 8.174 8.536 -0.362 RESID 21 (A): N 124.216 124.216 121.826 2.390 RESID 21 (A): HA 4.254 4.254 4.510 -0.256 RESID 21 (A): C 178.034 178.034 175.944 2.090 RESID 21 (A): CA 53.126 53.126 51.632 1.494 RESID 21 (A): CB 19.071 19.071 20.059 -0.988 RESID 21 (A): H 8.151 8.151 7.844 0.307 RESID 22 (R): N 119.591 119.591 121.139 -1.548 RESID 22 (R): HA 4.308 4.308 4.598 -0.290 RESID 22 (R): C 176.750 176.750 174.988 1.762 RESID 22 (R): CA 56.427 56.427 55.478 0.948 RESID 22 (R): CB 30.616 30.616 32.655 -2.039 RESID 22 (R): H 8.147 8.147 8.472 -0.325 RESID 23 (L): N 122.553 122.553 125.262 -2.709 RESID 23 (L): HA 4.274 4.274 4.564 -0.290 RESID 23 (L): C 177.547 177.547 176.022 1.525 RESID 23 (L): CA 55.690 55.690 54.573 1.117 RESID 23 (L): CB 42.082 42.082 42.425 -0.343 RESID 23 (L): H 8.220 8.220 8.420 -0.200 RESID 24 (N): N 118.666 118.666 124.447 -5.781 RESID 24 (N): HA 4.673 4.673 4.901 -0.228 RESID 24 (N): C 175.246 175.246 174.134 1.112 RESID 24 (N): CA 53.565 53.565 53.392 0.173 RESID 24 (N): CB 38.836 38.836 40.333 -1.497 RESID 24 (N): H 8.351 8.351 8.569 -0.218 RESID 25 (D): N 120.897 120.897 123.130 -2.233 RESID 25 (D): HA 4.576 4.576 4.623 -0.047 RESID 25 (D): C 176.732 176.732 175.535 1.197 RESID 25 (D): CA 54.706 54.706 54.489 0.217 RESID 25 (D): CB 41.219 41.219 41.581 -0.362 RESID 25 (D): H 8.234 8.234 8.819 -0.585 RESID 26 (E): N 121.168 121.168 120.480 0.688 RESID 26 (E): HA 4.214 4.214 4.276 -0.062 RESID 26 (E): C 176.857 176.857 175.249 1.608 RESID 26 (E): CA 57.247 57.247 56.637 0.610 RESID 26 (E): CB 29.959 29.959 30.339 -0.380 RESID 26 (E): H 8.368 8.368 8.060 0.308 RESID 27 (A): N 124.100 124.100 126.212 -2.112 RESID 27 (A): HA 4.317 4.317 4.520 -0.203 RESID 27 (A): C 178.520 178.520 177.612 0.908 RESID 27 (A): CA 52.986 52.986 51.556 1.430 RESID 27 (A): CB 18.945 18.945 19.664 -0.719 RESID 27 (A): H 8.289 8.289 8.338 -0.049 RESID 28 (G): N 107.844 107.844 107.314 0.530 RESID 28 (G): C 175.019 175.019 175.213 -0.194 RESID 28 (G): CA 45.628 45.628 46.709 -1.081 RESID 28 (G): H 8.315 8.315 9.418 -1.103 RESID 29 (G): N 108.754 108.754 109.462 -0.708 RESID 29 (G): C 174.659 174.659 173.287 1.372 RESID 29 (G): CA 45.487 45.487 44.429 1.058 RESID 29 (G): H 8.266 8.266 8.242 0.024 RESID 30 (T): N 114.068 114.068 115.282 -1.214 RESID 30 (T): HA 4.301 4.301 4.541 -0.240 RESID 30 (T): C 174.789 174.789 173.914 0.875 RESID 30 (T): CA 62.327 62.327 61.619 0.708 RESID 30 (T): CB 69.553 69.553 70.669 -1.116 RESID 30 (T): H 8.111 8.111 7.895 0.216 RESID 31 (R): N 123.536 123.536 126.027 -2.491 RESID 31 (R): HA 4.299 4.299 4.691 -0.392 RESID 31 (R): C 176.125 176.125 175.723 0.402 RESID 31 (R): CA 56.462 56.462 55.305 1.157 RESID 31 (R): CB 30.657 30.657 31.380 -0.723 RESID 31 (R): H 8.343 8.343 8.487 -0.144 RESID 32 (L): N 122.865 122.865 123.876 -1.011 RESID 32 (L): HA 4.319 4.319 4.336 -0.017 RESID 32 (L): C 177.036 177.036 176.397 0.639 RESID 32 (L): CA 55.233 55.233 54.678 0.555 RESID 32 (L): CB 42.264 42.264 40.075 2.189 RESID 32 (L): H 8.203 8.203 8.438 -0.235 RESID 33 (L): N 123.054 123.054 122.731 0.323 RESID 33 (L): HA 4.336 4.336 4.667 -0.331 RESID 33 (L): C 177.022 177.022 176.490 0.532 RESID 33 (L): CA 55.069 55.069 54.189 0.880 RESID 33 (L): CB 42.288 42.288 42.998 -0.710 RESID 33 (L): H 8.150 8.150 7.742 0.408 RESID 34 (R): N 122.226 122.226 120.042 2.184 RESID 34 (R): HA 4.337 4.337 4.603 -0.266 RESID 34 (R): C 175.950 175.950 174.942 1.008 RESID 34 (R): CA 55.918 55.918 55.063 0.855 RESID 34 (R): CB 30.781 30.781 32.367 -1.586 RESID 34 (R): H 8.248 8.248 8.188 0.060 RESID 35 (V): N 121.294 121.294 123.356 -2.062 RESID 35 (V): HA 4.041 4.041 4.045 -0.004 RESID 35 (V): C 175.709 175.709 176.317 -0.608 RESID 35 (V): CA 62.240 62.240 62.050 0.190 RESID 35 (V): CB 32.753 32.753 32.252 0.501 RESID 35 (V): H 8.107 8.107 8.280 -0.173 RESID 36 (H): N 123.522 123.522 126.432 -2.910 RESID 36 (H): HA 4.598 4.598 4.534 0.064 RESID 36 (H): C 174.825 174.825 174.862 -0.037 RESID 36 (H): CA 56.111 56.111 56.420 -0.309 RESID 36 (H): CB 30.944 30.944 30.447 0.497 RESID 36 (H): H 8.410 8.410 8.498 -0.088 RESID 37 (H): HA 4.600 4.600 4.768 -0.168 RESID 37 (H): C 175.173 175.173 175.016 0.157 RESID 37 (H): CA 56.217 56.217 55.739 0.478 RESID 37 (H): CB 31.027 31.027 30.962 0.065 RESID 38 (E): N 122.826 122.826 122.131 0.695 RESID 38 (E): HA 4.255 4.255 4.586 -0.331 RESID 38 (E): C 176.483 176.483 175.340 1.143 RESID 38 (E): CA 56.919 56.919 55.519 1.400 RESID 38 (E): CB 30.328 30.328 31.425 -1.097 RESID 38 (E): H 8.569 8.569 8.036 0.533 RESID 39 (S): N 116.398 116.398 116.258 0.140 RESID 39 (S): HA 4.454 4.454 4.598 -0.144 RESID 39 (S): C 174.497 174.497 173.643 0.854 RESID 39 (S): CA 58.552 58.552 57.313 1.238 RESID 39 (S): CB 64.028 64.028 64.847 -0.819 RESID 39 (S): H 8.444 8.444 8.147 0.297 RESID 40 (D): N 122.831 122.831 119.943 2.888 RESID 40 (D): HA 4.672 4.672 4.814 -0.142 RESID 40 (D): C 176.783 176.783 175.615 1.168 RESID 40 (D): CA 54.759 54.759 53.480 1.279 RESID 40 (D): CB 41.014 41.014 41.523 -0.509 RESID 40 (D): H 8.469 8.469 8.310 0.159 RESID 41 (T): N 113.679 113.679 117.767 -4.088 RESID 41 (T): HA 4.181 4.181 4.419 -0.238 RESID 41 (T): C 175.314 175.314 173.606 1.708 RESID 41 (T): CA 62.819 62.819 62.220 0.599 RESID 41 (T): CB 69.576 69.576 70.118 -0.542 RESID 41 (T): H 8.066 8.066 8.444 -0.378 RESID 42 (E): N 122.776 122.776 127.263 -4.487 RESID 42 (E): HA 4.208 4.208 4.464 -0.256 RESID 42 (E): C 177.129 177.129 175.926 1.203 RESID 42 (E): CA 57.322 57.322 55.711 1.611 RESID 42 (E): CB 30.000 30.000 30.594 -0.594 RESID 42 (E): H 8.343 8.343 8.588 -0.245 RESID 43 (E): N 121.898 121.898 125.101 -3.203 RESID 43 (E): HA 4.211 4.211 4.489 -0.278 RESID 43 (E): C 177.313 177.313 176.443 0.870 RESID 43 (E): CA 57.453 57.453 56.099 1.354 RESID 43 (E): CB 29.959 29.959 30.529 -0.570 RESID 43 (E): H 8.397 8.397 8.770 -0.373 RESID 44 (R): N 121.336 121.336 125.315 -3.979 RESID 44 (R): HA 4.226 4.226 4.526 -0.300 RESID 44 (R): C 178.048 178.048 176.562 1.486 RESID 44 (R): CA 57.779 57.779 55.779 2.000 RESID 44 (R): CB 30.366 30.366 28.519 1.847 RESID 44 (R): H 8.401 8.401 8.736 -0.335 RESID 45 (G): N 109.098 109.098 109.494 -0.396 RESID 45 (G): C 175.522 175.522 173.875 1.647 RESID 45 (G): CA 46.400 46.400 45.904 0.496 RESID 45 (G): H 8.536 8.536 8.499 0.037 RESID 46 (F): N 121.592 121.592 119.356 2.236 RESID 46 (F): HA 4.417 4.417 4.610 -0.193 RESID 46 (F): C 177.561 177.561 176.023 1.538 RESID 46 (F): CA 60.080 60.080 58.623 1.457 RESID 46 (F): CB 38.911 38.911 39.483 -0.571 RESID 46 (F): H 8.071 8.071 7.901 0.170 RESID 47 (L): N 121.344 121.344 119.684 1.660 RESID 47 (L): HA 4.042 4.042 3.781 0.261 RESID 47 (L): C 179.621 179.621 178.643 0.978 RESID 47 (L): CA 57.460 57.460 58.449 -0.989 RESID 47 (L): CB 41.637 41.637 41.001 0.636 RESID 47 (L): H 8.215 8.215 8.491 -0.276 RESID 48 (E): N 121.986 121.986 118.102 3.884 RESID 48 (E): HA 3.988 3.988 3.785 0.203 RESID 48 (E): C 177.573 177.573 178.471 -0.898 RESID 48 (E): CA 59.307 59.307 59.901 -0.594 RESID 48 (E): CB 29.648 29.648 28.713 0.935 RESID 48 (E): H 8.225 8.225 8.635 -0.410 RESID 49 (K): N 118.759 118.759 119.098 -0.339 RESID 49 (K): HA 3.243 3.243 3.587 -0.344 RESID 49 (K): C 177.659 177.659 178.414 -0.755 RESID 49 (K): CA 59.886 59.886 59.664 0.222 RESID 49 (K): CB 32.302 32.302 32.189 0.113 RESID 49 (K): H 7.790 7.790 7.692 0.098 RESID 50 (A): N 120.023 120.023 120.677 -0.654 RESID 50 (A): HA 3.959 3.959 3.859 0.100 RESID 50 (A): C 180.486 180.486 179.323 1.163 RESID 50 (A): CA 54.882 54.882 54.823 0.059 RESID 50 (A): CB 17.877 17.877 17.822 0.055 RESID 50 (A): H 7.798 7.798 7.207 0.591 RESID 51 (A): N 121.955 121.955 121.388 0.567 RESID 51 (A): HA 4.113 4.113 3.870 0.243 RESID 51 (A): C 180.762 180.762 179.560 1.202 RESID 51 (A): CA 55.111 55.111 54.987 0.124 RESID 51 (A): CB 18.041 18.041 18.040 0.001 RESID 51 (A): H 7.809 7.809 7.409 0.400 RESID 52 (V): N 120.415 120.415 119.020 1.395 RESID 52 (V): HA 3.650 3.650 3.568 0.082 RESID 52 (V): C 178.567 178.567 178.265 0.302 RESID 52 (V): CA 67.227 67.227 67.122 0.105 RESID 52 (V): CB 31.110 31.110 30.640 0.470 RESID 52 (V): H 7.944 7.944 7.808 0.136 RESID 53 (K): N 119.231 119.231 118.161 1.070 RESID 53 (K): HA 3.564 3.564 3.723 -0.159 RESID 53 (K): C 178.546 178.546 179.058 -0.512 RESID 53 (K): CA 60.720 60.720 58.955 1.765 RESID 53 (K): CB 32.251 32.251 31.727 0.524 RESID 53 (K): H 8.132 8.132 7.824 0.308 RESID 54 (K): N 119.514 119.514 120.254 -0.740 RESID 54 (K): HA 3.993 3.993 4.098 -0.105 RESID 54 (K): C 179.987 179.987 178.809 1.178 RESID 54 (K): CA 60.237 60.237 58.643 1.594 RESID 54 (K): CB 32.483 32.483 31.912 0.571 RESID 54 (K): H 7.956 7.956 8.107 -0.151 RESID 55 (M): N 119.732 119.732 118.472 1.260 RESID 55 (M): HA 4.251 4.251 3.980 0.271 RESID 55 (M): C 177.536 177.536 178.478 -0.942 RESID 55 (M): CA 58.396 58.396 58.821 -0.425 RESID 55 (M): CB 34.228 34.228 32.303 1.925 RESID 55 (M): H 7.816 7.816 8.213 -0.397 RESID 56 (A): N 122.295 122.295 121.933 0.362 RESID 56 (A): HA 4.152 4.152 4.087 0.065 RESID 56 (A): C 179.615 179.615 179.292 0.323 RESID 56 (A): CA 55.338 55.338 55.184 0.154 RESID 56 (A): CB 19.106 19.106 18.117 0.989 RESID 56 (A): H 8.724 8.724 8.637 0.087 RESID 57 (K): N 117.704 117.704 119.146 -1.442 RESID 57 (K): HA 4.084 4.084 4.109 -0.025 RESID 57 (K): C 179.358 179.358 178.769 0.589 RESID 57 (K): CA 59.974 59.974 59.645 0.329 RESID 57 (K): CB 32.501 32.501 32.447 0.055 RESID 57 (K): H 8.444 8.444 7.784 0.660 RESID 58 (A): N 122.736 122.736 120.726 2.010 RESID 58 (A): HA 4.171 4.171 4.032 0.139 RESID 58 (A): C 180.708 180.708 179.189 1.519 RESID 58 (A): CA 55.111 55.111 54.952 0.160 RESID 58 (A): CB 17.548 17.548 18.347 -0.799 RESID 58 (A): H 7.701 7.701 7.647 0.054 RESID 59 (I): N 117.672 117.672 118.930 -1.258 RESID 59 (I): HA 3.673 3.673 3.864 -0.191 RESID 59 (I): C 177.728 177.728 178.573 -0.845 RESID 59 (I): CA 63.978 63.978 64.475 -0.497 RESID 59 (I): CB 37.813 37.813 37.924 -0.111 RESID 59 (I): H 7.547 7.547 7.387 0.160 RESID 60 (M): N 117.653 117.653 117.599 0.054 RESID 60 (M): HA 4.098 4.098 3.921 0.177 RESID 60 (M): C 178.085 178.085 178.338 -0.253 RESID 60 (M): CA 58.060 58.060 58.599 -0.539 RESID 60 (M): CB 32.178 32.178 32.287 -0.109 RESID 60 (M): H 7.718 7.718 7.697 0.021 RESID 61 (A): N 118.874 118.874 121.178 -2.304 RESID 61 (A): HA 4.274 4.274 4.251 0.023 RESID 61 (A): C 177.758 177.758 178.039 -0.281 RESID 61 (A): CA 53.442 53.442 53.211 0.231 RESID 61 (A): CB 19.068 19.068 19.413 -0.345 RESID 61 (A): H 7.513 7.513 7.702 -0.189 RESID 62 (D): N 115.735 115.735 119.007 -3.272 RESID 62 (D): HA 4.933 4.933 4.927 0.006 RESID 62 (D): C 172.960 172.960 174.571 -1.611 RESID 62 (D): CA 51.124 51.124 51.725 -0.601 RESID 62 (D): CB 41.384 41.384 41.350 0.034 RESID 62 (D): H 7.615 7.615 7.824 -0.209 RESID 63 (P): HA 4.446 4.446 4.386 0.060 RESID 63 (P): C 179.157 179.157 178.225 0.932 RESID 63 (P): CA 64.399 64.399 65.351 -0.952 RESID 63 (P): CB 32.260 32.260 32.287 -0.027 RESID 64 (N): N 115.566 115.566 117.388 -1.822 RESID 64 (N): HA 4.552 4.552 4.434 0.118 RESID 64 (N): C 176.867 176.867 177.449 -0.582 RESID 64 (N): CA 55.321 55.321 55.831 -0.510 RESID 64 (N): CB 37.901 37.901 37.239 0.663 RESID 64 (N): H 8.094 8.094 8.834 -0.740 RESID 65 (K): N 118.691 118.691 119.828 -1.137 RESID 65 (K): HA 4.178 4.178 3.997 0.181 RESID 65 (K): C 175.844 175.844 178.072 -2.228 RESID 65 (K): CA 56.234 56.234 58.270 -2.036 RESID 65 (K): CB 32.877 32.877 32.022 0.855 RESID 65 (K): H 8.185 8.185 7.367 0.818 RESID 66 (A): N 120.147 120.147 122.560 -2.413 RESID 66 (A): HA 3.042 3.042 3.386 -0.344 RESID 66 (A): C 176.697 176.697 178.804 -2.107 RESID 66 (A): CA 55.812 55.812 55.450 0.362 RESID 66 (A): CB 18.234 18.234 18.038 0.196 RESID 66 (A): H 7.233 7.233 8.331 -1.098 RESID 67 (D): N 114.524 114.524 118.503 -3.979 RESID 67 (D): HA 4.173 4.173 4.417 -0.244 RESID 67 (D): C 178.071 178.071 178.201 -0.130 RESID 67 (D): CA 58.368 58.368 57.620 0.748 RESID 67 (D): CB 40.644 40.644 40.869 -0.225 RESID 67 (D): H 8.114 8.114 8.120 -0.006 RESID 68 (E): N 117.486 117.486 119.524 -2.038 RESID 68 (E): HA 3.893 3.893 3.957 -0.064 RESID 68 (E): C 178.885 178.885 178.759 0.126 RESID 68 (E): CA 58.745 58.745 59.058 -0.313 RESID 68 (E): CB 29.661 29.661 29.364 0.297 RESID 68 (E): H 7.846 7.846 7.421 0.425 RESID 69 (V): N 120.957 120.957 120.018 0.939 RESID 69 (V): HA 3.046 3.046 3.014 0.032 RESID 69 (V): C 176.618 176.618 177.851 -1.233 RESID 69 (V): CA 66.453 66.453 67.105 -0.652 RESID 69 (V): CB 31.039 31.039 30.651 0.388 RESID 69 (V): H 7.325 7.325 8.163 -0.838 RESID 70 (Y): N 117.638 117.638 117.577 0.061 RESID 70 (Y): HA 4.175 4.175 3.984 0.191 RESID 70 (Y): C 178.493 178.493 178.306 0.187 RESID 70 (Y): CA 57.481 57.481 61.390 -3.909 RESID 70 (Y): CB 33.863 33.863 36.782 -2.919 RESID 70 (Y): H 8.483 8.483 7.951 0.532 RESID 71 (K): N 117.283 117.283 117.874 -0.591 RESID 71 (K): HA 4.214 4.214 4.011 0.203 RESID 71 (K): C 178.790 178.790 179.190 -0.400 RESID 71 (K): CA 59.793 59.793 58.983 0.810 RESID 71 (K): CB 32.507 32.507 31.987 0.520 RESID 71 (K): H 7.754 7.754 7.635 0.119 RESID 72 (K): N 120.053 120.053 120.472 -0.419 RESID 72 (K): HA 4.141 4.141 3.958 0.183 RESID 72 (K): C 180.399 180.399 178.927 1.472 RESID 72 (K): CA 59.728 59.728 59.985 -0.257 RESID 72 (K): CB 32.014 32.014 32.288 -0.274 RESID 72 (K): H 7.386 7.386 8.140 -0.754 RESID 73 (W): N 121.910 121.910 120.093 1.817 RESID 73 (W): HA 4.513 4.513 4.552 -0.039 RESID 73 (W): C 177.981 177.981 179.094 -1.113 RESID 73 (W): CA 57.915 57.915 60.203 -2.288 RESID 73 (W): CB 29.562 29.562 28.055 1.507 RESID 73 (W): H 8.659 8.659 8.330 0.329 RESID 74 (A): N 123.471 123.471 120.990 2.481 RESID 74 (A): HA 4.492 4.492 4.251 0.241 RESID 74 (A): C 182.881 182.881 180.051 2.830 RESID 74 (A): CA 55.349 55.349 55.160 0.189 RESID 74 (A): CB 18.392 18.392 18.455 -0.063 RESID 74 (A): H 9.137 9.137 8.082 1.055 RESID 75 (D): N 121.896 121.896 118.079 3.817 RESID 75 (D): HA 4.464 4.464 4.501 -0.037 RESID 75 (D): C 178.714 178.714 178.447 0.267 RESID 75 (D): CA 57.094 57.094 56.312 0.782 RESID 75 (D): CB 40.585 40.585 41.017 -0.431 RESID 75 (D): H 8.804 8.804 7.935 0.869 RESID 76 (K): N 118.966 118.966 116.990 1.976 RESID 76 (K): HA 4.029 4.029 4.052 -0.023 RESID 76 (K): C 176.868 176.868 177.985 -1.117 RESID 76 (K): CA 56.497 56.497 57.186 -0.689 RESID 76 (K): CB 31.685 31.685 33.084 -1.399 RESID 76 (K): H 7.630 7.630 8.216 -0.586 RESID 77 (G): N 107.310 107.310 105.092 2.218 RESID 77 (G): C 175.407 175.407 173.859 1.548 RESID 77 (G): CA 45.189 45.189 44.671 0.518 RESID 77 (G): H 7.901 7.901 7.941 -0.040 RESID 78 (Y): N 117.917 117.917 120.685 -2.768 RESID 78 (Y): HA 5.292 5.292 4.924 0.368 RESID 78 (Y): C 178.422 178.422 174.841 3.581 RESID 78 (Y): CA 55.545 55.545 56.956 -1.411 RESID 78 (Y): CB 36.781 36.781 40.248 -3.467 RESID 78 (Y): H 7.506 7.506 7.797 -0.291 RESID 79 (T): N 119.420 119.420 108.798 10.622 RESID 79 (T): HA 4.518 4.518 4.783 -0.265 RESID 79 (T): C 175.648 175.648 174.949 0.699 RESID 79 (T): CA 60.027 60.027 60.444 -0.417 RESID 79 (T): CB 71.622 71.622 71.456 0.166 RESID 79 (T): H 8.957 8.957 8.274 0.683 RESID 80 (L): N 119.655 119.655 121.905 -2.250 RESID 80 (L): HA 4.180 4.180 3.988 0.192 RESID 80 (L): C 180.085 180.085 178.594 1.491 RESID 80 (L): CA 58.913 58.913 58.794 0.119 RESID 80 (L): CB 39.653 39.653 40.959 -1.306 RESID 80 (L): H 9.005 9.005 8.798 0.207 RESID 81 (T): N 115.259 115.259 112.559 2.700 RESID 81 (T): HA 3.939 3.939 3.986 -0.047 RESID 81 (T): C 177.000 177.000 176.576 0.424 RESID 81 (T): CA 66.349 66.349 66.096 0.253 RESID 81 (T): CB 68.591 68.591 68.124 0.467 RESID 81 (T): H 8.135 8.135 8.151 -0.016 RESID 82 (Q): N 121.304 121.304 119.943 1.361 RESID 82 (Q): HA 3.653 3.653 3.835 -0.182 RESID 82 (Q): C 178.354 178.354 178.016 0.338 RESID 82 (Q): CA 58.640 58.640 57.662 0.978 RESID 82 (Q): CB 28.914 28.914 28.109 0.805 RESID 82 (Q): H 7.641 7.641 7.512 0.129 RESID 83 (M): N 117.464 117.464 119.992 -2.528 RESID 83 (M): HA 4.425 4.425 3.955 0.470 RESID 83 (M): C 177.906 177.906 178.359 -0.453 RESID 83 (M): CA 55.462 55.462 58.028 -2.566 RESID 83 (M): CB 29.014 29.014 31.911 -2.897 RESID 83 (M): H 8.665 8.665 8.471 0.194 RESID 84 (S): N 114.879 114.879 114.582 0.297 RESID 84 (S): HA 3.689 3.689 3.834 -0.145 RESID 84 (S): C 176.666 176.666 175.871 0.795 RESID 84 (S): CA 61.347 61.347 61.807 -0.460 RESID 84 (S): CB 62.356 62.356 62.998 -0.642 RESID 84 (S): H 8.607 8.607 8.075 0.532 RESID 85 (N): N 117.904 117.904 117.863 0.041 RESID 85 (N): HA 4.415 4.415 4.327 0.088 RESID 85 (N): C 177.997 177.997 178.317 -0.320 RESID 85 (N): CA 55.953 55.953 55.674 0.279 RESID 85 (N): CB 38.260 38.260 37.968 0.292 RESID 85 (N): H 7.204 7.204 7.550 -0.346 RESID 86 (F): N 118.316 118.316 118.767 -0.451 RESID 86 (F): HA 4.428 4.428 4.267 0.161 RESID 86 (F): C 177.478 177.478 176.741 0.737 RESID 86 (F): CA 58.394 58.394 59.953 -1.559 RESID 86 (F): CB 38.835 38.835 38.875 -0.040 RESID 86 (F): H 8.367 8.367 7.577 0.790 RESID 87 (L): N 112.533 112.533 114.901 -2.368 RESID 87 (L): HA 4.100 4.100 4.236 -0.136 RESID 87 (L): C 176.474 176.474 177.100 -0.626 RESID 87 (L): CA 54.549 54.549 54.038 0.512 RESID 87 (L): CB 41.371 41.371 40.766 0.605 RESID 87 (L): H 7.778 7.778 8.115 -0.337 RESID 88 (K): N 119.798 119.798 120.804 -1.006 RESID 88 (K): HA 4.248 4.248 4.205 0.043 RESID 88 (K): C 176.594 176.594 176.369 0.225 RESID 88 (K): CA 57.674 57.674 55.463 2.211 RESID 88 (K): CB 32.671 32.671 30.327 2.344 RESID 88 (K): H 7.328 7.328 7.809 -0.481 RESID 89 (S): N 117.937 117.937 115.436 2.501 RESID 89 (S): HA 4.785 4.785 4.317 0.468 RESID 89 (S): CA 57.375 57.375 60.202 -2.827 RESID 89 (S): CB 64.838 64.838 63.662 1.176 RESID 89 (S): H 8.197 8.197 8.142 0.055 RESID 90 (K): HA 4.154 4.154 4.027 0.127 RESID 90 (K): C 177.472 177.472 174.980 2.492 RESID 90 (K): CA 58.394 58.394 56.875 1.519 RESID 90 (K): CB 31.767 31.767 31.648 0.119 RESID 90 (K): H 7.981 7.981 8.560 -0.579 RESID 91 (T): N 113.435 113.435 117.825 -4.390 RESID 91 (T): HA 4.342 4.342 4.438 -0.096 RESID 91 (T): C 174.236 174.236 174.229 0.007 RESID 91 (T): CA 61.203 61.203 61.926 -0.723 RESID 91 (T): CB 69.254 69.254 68.814 0.440 RESID 91 (T): H 7.942 7.942 7.798 0.144 RESID 92 (A): N 129.685 129.685 129.182 0.503 RESID 92 (A): HA 4.178 4.178 4.051 0.127 RESID 92 (A): C 178.710 178.710 177.901 0.809 RESID 92 (A): CA 53.583 53.583 53.115 0.468 RESID 92 (A): CB 18.081 18.081 18.319 -0.238 RESID 92 (A): H 8.603 8.603 8.817 -0.214 RESID 93 (G): N 109.919 109.919 104.830 5.089 RESID 93 (G): C 176.310 176.310 175.066 1.244 RESID 93 (G): CA 45.505 45.505 45.251 0.254 RESID 93 (G): H 8.823 8.823 8.156 0.667 RESID 94 (K): N 120.949 120.949 122.370 -1.421 RESID 94 (K): HA 3.792 3.792 3.987 -0.195 RESID 94 (K): C 177.630 177.630 176.624 1.006 RESID 94 (K): CA 59.606 59.606 58.318 1.288 RESID 94 (K): CB 33.246 33.246 32.797 0.449 RESID 94 (K): H 7.501 7.501 8.402 -0.901 RESID 95 (Y): N 113.034 113.034 116.086 -3.052 RESID 95 (Y): HA 5.047 5.047 4.753 0.294 RESID 95 (Y): C 176.649 176.649 175.429 1.220 RESID 95 (Y): CA 56.936 56.936 56.563 0.373 RESID 95 (Y): CB 39.000 39.000 37.380 1.621 RESID 95 (Y): H 8.670 8.670 8.326 0.344 RESID 96 (D): N 123.097 123.097 121.786 1.311 RESID 96 (D): HA 4.329 4.329 4.495 -0.166 RESID 96 (D): C 178.087 178.087 177.979 0.108 RESID 96 (D): CA 58.619 58.619 56.801 1.818 RESID 96 (D): CB 39.570 39.570 41.193 -1.623 RESID 96 (D): H 7.756 7.756 8.064 -0.308 RESID 97 (R): N 118.384 118.384 119.464 -1.080 RESID 97 (R): HA 4.262 4.262 4.276 -0.014 RESID 97 (R): C 179.927 179.927 178.675 1.252 RESID 97 (R): CA 59.746 59.746 59.067 0.679 RESID 97 (R): CB 29.794 29.794 29.805 -0.011 RESID 97 (R): H 8.897 8.897 8.629 0.268 RESID 98 (V): N 119.642 119.642 118.866 0.776 RESID 98 (V): HA 3.938 3.938 4.053 -0.115 RESID 98 (V): C 179.630 179.630 178.615 1.015 RESID 98 (V): CA 65.804 65.804 66.332 -0.528 RESID 98 (V): CB 32.054 32.054 31.581 0.473 RESID 98 (V): H 7.578 7.578 8.144 -0.566 RESID 99 (Y): N 122.432 122.432 121.044 1.388 RESID 99 (Y): HA 3.934 3.934 4.170 -0.236 RESID 99 (Y): C 176.400 176.400 177.672 -1.272 RESID 99 (Y): CA 62.906 62.906 62.269 0.637 RESID 99 (Y): CB 38.322 38.322 38.727 -0.405 RESID 99 (Y): H 8.635 8.635 8.007 0.628 RESID 100 (N): N 117.211 117.211 117.886 -0.675 RESID 100 (N): HA 4.286 4.286 4.334 -0.048 RESID 100 (N): C 178.488 178.488 178.043 0.445 RESID 100 (N): CA 55.856 55.856 56.466 -0.610 RESID 100 (N): CB 37.849 37.849 37.913 -0.064 RESID 100 (N): H 9.024 9.024 8.558 0.466 RESID 101 (G): N 105.413 105.413 107.951 -2.538 RESID 101 (G): C 175.833 175.833 175.758 0.075 RESID 101 (G): CA 47.032 47.032 47.362 -0.330 RESID 101 (G): H 7.908 7.908 8.188 -0.280 RESID 102 (Y): N 126.373 126.373 123.588 2.785 RESID 102 (Y): HA 3.467 3.467 4.229 -0.762 RESID 102 (Y): C 176.016 176.016 177.711 -1.695 RESID 102 (Y): CA 59.553 59.553 60.144 -0.591 RESID 102 (Y): CB 37.890 37.890 38.477 -0.587 RESID 102 (Y): H 7.581 7.581 7.629 -0.048 RESID 103 (V): N 117.870 117.870 118.503 -0.633 RESID 103 (V): HA 3.142 3.142 3.329 -0.187 RESID 103 (V): C 178.786 178.786 178.235 0.551 RESID 103 (V): CA 66.577 66.577 66.757 -0.180 RESID 103 (V): CB 31.747 31.747 30.931 0.816 RESID 103 (V): H 7.510 7.510 7.614 -0.104 RESID 104 (I): N 116.770 116.770 118.522 -1.752 RESID 104 (I): HA 3.692 3.692 3.858 -0.166 RESID 104 (I): C 178.703 178.703 178.431 0.272 RESID 104 (I): CA 63.837 63.837 64.954 -1.117 RESID 104 (I): CB 37.932 37.932 37.645 0.287 RESID 104 (I): H 7.056 7.056 7.514 -0.458 RESID 105 (H): N 121.324 121.324 118.781 2.543 RESID 105 (H): HA 3.952 3.952 4.221 -0.269 RESID 105 (H): C 176.974 176.974 177.124 -0.150 RESID 105 (H): CA 60.150 60.150 59.410 0.740 RESID 105 (H): CB 30.524 30.524 29.892 0.632 RESID 105 (H): H 7.864 7.864 7.667 0.197 RESID 106 (L): N 115.126 115.126 118.707 -3.581 RESID 106 (L): HA 3.835 3.835 4.439 -0.604 RESID 106 (L): C 177.315 177.315 178.004 -0.689 RESID 106 (L): CA 55.707 55.707 56.408 -0.701 RESID 106 (L): CB 42.041 42.041 42.275 -0.234 RESID 106 (L): H 7.517 7.517 7.832 -0.315 RESID 107 (D): N 119.221 119.221 119.358 -0.137 RESID 107 (D): HA 4.501 4.501 4.377 0.124 RESID 107 (D): C 175.224 175.224 177.069 -1.845 RESID 107 (D): CA 54.618 54.618 56.073 -1.455 RESID 107 (D): CB 40.765 40.765 40.969 -0.204 RESID 107 (D): H 7.512 7.512 7.881 -0.369 N HA C CA CB H RESID 7 (G): 1.157 ----- 1.002 0.084 ----- -0.040 RESID 8 (N): -0.833 -0.081 0.233 1.078 -0.642 -0.053 RESID 9 (V): -1.795 0.021 0.498 -0.135 0.809 -0.139 RESID 10 (D): -5.458 -0.131 0.315 0.381 -0.709 -0.106 RESID 11 (S): 0.647 -0.168 0.610 0.604 0.811 -0.030 RESID 12 (N): -1.291 0.081 0.840 -0.373 -0.468 0.165 RESID 13 (Q): -0.537 0.088 1.222 -0.209 1.523 -0.003 RESID 14 (N): -3.564 0.002 1.953 0.734 -0.431 0.294 RESID 15 (K): 3.046 0.276 1.396 0.424 1.985 -0.438 RESID 16 (A): 3.173 -0.198 0.588 1.755 -1.346 0.475 RESID 17 (S): -3.021 -0.016 0.835 0.622 0.915 -0.484 RESID 18 (M): -3.815 0.107 -0.519 -1.358 -0.110 0.068 RESID 19 (L): 3.210 0.257 -0.885 -1.921 1.698 -0.007 RESID 20 (Q): 1.005 0.169 0.047 -1.503 0.598 -0.362 RESID 21 (A): 2.390 -0.256 2.090 1.494 -0.988 0.307 RESID 22 (R): -1.548 -0.290 1.762 0.948 -2.039 -0.325 RESID 23 (L): -2.709 -0.290 1.525 1.117 -0.343 -0.200 RESID 24 (N): -5.781 -0.228 1.112 0.173 -1.497 -0.218 RESID 25 (D): -2.233 -0.047 1.197 0.217 -0.362 -0.585 RESID 26 (E): 0.688 -0.062 1.608 0.610 -0.380 0.308 RESID 27 (A): -2.112 -0.203 0.908 1.430 -0.719 -0.049 RESID 28 (G): 0.530 ----- -0.194 -1.081 ----- -1.103 RESID 29 (G): -0.708 ----- 1.372 1.058 ----- 0.024 RESID 30 (T): -1.214 -0.240 0.875 0.708 -1.116 0.216 RESID 31 (R): -2.491 -0.392 0.402 1.157 -0.723 -0.144 RESID 32 (L): -1.011 -0.017 0.639 0.555 2.189 -0.235 RESID 33 (L): 0.323 -0.331 0.532 0.880 -0.710 0.408 RESID 34 (R): 2.184 -0.266 1.008 0.855 -1.586 0.060 RESID 35 (V): -2.062 -0.004 -0.608 0.190 0.501 -0.173 RESID 36 (H): -2.910 0.064 -0.037 -0.309 0.497 -0.088 RESID 37 (H): ----- -0.168 0.157 0.478 0.065 ----- RESID 38 (E): 0.695 -0.331 1.143 1.400 -1.097 0.533 RESID 39 (S): 0.140 -0.144 0.854 1.238 -0.819 0.297 RESID 40 (D): 2.888 -0.142 1.168 1.279 -0.509 0.159 RESID 41 (T): -4.088 -0.238 1.708 0.599 -0.542 -0.378 RESID 42 (E): -4.487 -0.256 1.203 1.611 -0.594 -0.245 RESID 43 (E): -3.203 -0.278 0.870 1.354 -0.570 -0.373 RESID 44 (R): -3.979 -0.300 1.486 2.000 1.847 -0.335 RESID 45 (G): -0.396 ----- 1.647 0.496 ----- 0.037 RESID 46 (F): 2.236 -0.193 1.538 1.457 -0.571 0.170 RESID 47 (L): 1.660 0.261 0.978 -0.989 0.636 -0.276 RESID 48 (E): 3.884 0.203 -0.898 -0.594 0.935 -0.410 RESID 49 (K): -0.339 -0.344 -0.755 0.222 0.113 0.098 RESID 50 (A): -0.654 0.100 1.163 0.059 0.055 0.591 RESID 51 (A): 0.567 0.243 1.202 0.124 0.001 0.400 RESID 52 (V): 1.395 0.082 0.302 0.105 0.470 0.136 RESID 53 (K): 1.070 -0.159 -0.512 1.765 0.524 0.308 RESID 54 (K): -0.740 -0.105 1.178 1.594 0.571 -0.151 RESID 55 (M): 1.260 0.271 -0.942 -0.425 1.925 -0.397 RESID 56 (A): 0.362 0.065 0.323 0.154 0.989 0.087 RESID 57 (K): -1.442 -0.025 0.589 0.329 0.055 0.660 RESID 58 (A): 2.010 0.139 1.519 0.160 -0.799 0.054 RESID 59 (I): -1.258 -0.191 -0.845 -0.497 -0.111 0.160 RESID 60 (M): 0.054 0.177 -0.253 -0.539 -0.109 0.021 RESID 61 (A): -2.304 0.023 -0.281 0.231 -0.345 -0.189 RESID 62 (D): -3.272 0.006 -1.611 -0.601 0.034 -0.209 RESID 63 (P): ----- 0.060 0.932 -0.952 -0.027 ----- RESID 64 (N): -1.822 0.118 -0.582 -0.510 0.663 -0.740 RESID 65 (K): -1.137 0.181 -2.228 -2.036 0.855 0.818 RESID 66 (A): -2.413 -0.344 -2.107 0.362 0.196 -1.098 RESID 67 (D): -3.979 -0.244 -0.130 0.748 -0.225 -0.006 RESID 68 (E): -2.038 -0.064 0.126 -0.313 0.297 0.425 RESID 69 (V): 0.939 0.032 -1.233 -0.652 0.388 -0.838 RESID 70 (Y): 0.061 0.191 0.187 -3.909 -2.919 0.532 RESID 71 (K): -0.591 0.203 -0.400 0.810 0.520 0.119 RESID 72 (K): -0.419 0.183 1.472 -0.257 -0.274 -0.754 RESID 73 (W): 1.817 -0.039 -1.113 -2.288 1.507 0.329 RESID 74 (A): 2.481 0.241 2.830 0.189 -0.063 1.055 RESID 75 (D): 3.817 -0.037 0.267 0.782 -0.431 0.869 RESID 76 (K): 1.976 -0.023 -1.117 -0.689 -1.399 -0.586 RESID 77 (G): 2.218 ----- 1.548 0.518 ----- -0.040 RESID 78 (Y): -2.768 0.368 3.581 -1.411 -3.467 -0.291 RESID 79 (T): 10.622 -0.265 0.699 -0.417 0.166 0.683 RESID 80 (L): -2.250 0.192 1.491 0.119 -1.306 0.207 RESID 81 (T): 2.700 -0.047 0.424 0.253 0.467 -0.016 RESID 82 (Q): 1.361 -0.182 0.338 0.978 0.805 0.129 RESID 83 (M): -2.528 0.470 -0.453 -2.566 -2.897 0.194 RESID 84 (S): 0.297 -0.145 0.795 -0.460 -0.642 0.532 RESID 85 (N): 0.041 0.088 -0.320 0.279 0.292 -0.346 RESID 86 (F): -0.451 0.161 0.737 -1.559 -0.040 0.790 RESID 87 (L): -2.368 -0.136 -0.626 0.512 0.605 -0.337 RESID 88 (K): -1.006 0.043 0.225 2.211 2.344 -0.481 RESID 89 (S): 2.501 0.468 ----- -2.827 1.176 0.055 RESID 90 (K): ----- 0.127 2.492 1.519 0.119 -0.579 RESID 91 (T): -4.390 -0.096 0.007 -0.723 0.440 0.144 RESID 92 (A): 0.503 0.127 0.809 0.468 -0.238 -0.214 RESID 93 (G): 5.089 ----- 1.244 0.254 ----- 0.667 RESID 94 (K): -1.421 -0.195 1.006 1.288 0.449 -0.901 RESID 95 (Y): -3.052 0.294 1.220 0.373 1.621 0.344 RESID 96 (D): 1.311 -0.166 0.108 1.818 -1.623 -0.308 RESID 97 (R): -1.080 -0.014 1.252 0.679 -0.011 0.268 RESID 98 (V): 0.776 -0.115 1.015 -0.528 0.473 -0.566 RESID 99 (Y): 1.388 -0.236 -1.272 0.637 -0.405 0.628 RESID 100 (N): -0.675 -0.048 0.445 -0.610 -0.064 0.466 RESID 101 (G): -2.538 ----- 0.075 -0.330 ----- -0.280 RESID 102 (Y): 2.785 -0.762 -1.695 -0.591 -0.587 -0.048 RESID 103 (V): -0.633 -0.187 0.551 -0.180 0.816 -0.104 RESID 104 (I): -1.752 -0.166 0.272 -1.117 0.287 -0.458 RESID 105 (H): 2.543 -0.269 -0.150 0.740 0.632 0.197 RESID 106 (L): -3.581 -0.604 -0.689 -0.701 -0.234 -0.315 RESID 107 (D): -0.137 0.124 -1.845 -1.455 -0.204 -0.369 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 98 Average Difference: 0.331 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 109 Average Difference: 0.017 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 101 Average Difference: -0.461 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 102 Average Difference: -0.124 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 95 Average Difference: 0.032 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 99 Average Difference: 0.020 +/- 0.424 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.292 -0.812 RESID 6 (S): C 174.995 174.995 173.095 1.900 RESID 6 (S): CA 58.675 58.675 57.886 0.789 RESID 6 (S): CB 63.822 63.822 65.253 -1.431 RESID 7 (G): N 110.458 110.458 109.332 1.126 RESID 7 (G): C 173.853 173.853 172.312 1.541 RESID 7 (G): CA 45.347 45.347 44.529 0.818 RESID 7 (G): H 8.394 8.394 8.868 -0.474 RESID 8 (N): N 119.020 119.020 117.984 1.036 RESID 8 (N): HA 4.757 4.757 5.289 -0.532 RESID 8 (N): C 175.389 175.389 173.265 2.124 RESID 8 (N): CA 53.231 53.231 52.403 0.828 RESID 8 (N): CB 38.959 38.959 41.150 -2.191 RESID 8 (N): H 8.308 8.308 9.205 -0.897 RESID 9 (V): N 120.281 120.281 119.318 0.963 RESID 9 (V): HA 4.115 4.115 4.504 -0.389 RESID 9 (V): C 175.980 175.980 173.761 2.219 RESID 9 (V): CA 62.468 62.468 62.119 0.349 RESID 9 (V): CB 32.712 32.712 34.377 -1.665 RESID 9 (V): H 8.173 8.173 9.152 -0.979 RESID 10 (D): N 123.840 123.840 124.440 -0.600 RESID 10 (D): HA 4.624 4.624 5.131 -0.507 RESID 10 (D): C 176.599 176.599 174.172 2.427 RESID 10 (D): CA 54.390 54.390 53.628 0.762 RESID 10 (D): CB 41.343 41.343 43.334 -1.991 RESID 10 (D): H 8.418 8.418 8.824 -0.406 RESID 11 (S): N 117.003 117.003 114.269 2.734 RESID 11 (S): HA 4.395 4.395 5.002 -0.607 RESID 11 (S): C 174.834 174.834 172.389 2.445 RESID 11 (S): CA 58.886 58.886 57.866 1.020 RESID 11 (S): CB 63.740 63.740 64.657 -0.917 RESID 11 (S): H 8.312 8.312 8.904 -0.592 RESID 12 (N): N 120.512 120.512 118.887 1.625 RESID 12 (N): HA 4.685 4.685 5.231 -0.546 RESID 12 (N): C 175.646 175.646 173.216 2.430 RESID 12 (N): CA 53.793 53.793 52.264 1.529 RESID 12 (N): CB 38.630 38.630 40.017 -1.387 RESID 12 (N): H 8.511 8.511 8.722 -0.211 RESID 13 (Q): N 120.057 120.057 118.005 2.052 RESID 13 (Q): HA 4.238 4.238 4.659 -0.421 RESID 13 (Q): C 175.988 175.988 173.855 2.133 RESID 13 (Q): CA 56.447 56.447 55.171 1.276 RESID 13 (Q): CB 29.137 29.137 30.415 -1.278 RESID 13 (Q): H 8.258 8.258 8.453 -0.195 RESID 14 (N): N 119.323 119.323 118.924 0.399 RESID 14 (N): HA 4.685 4.685 4.997 -0.312 RESID 14 (N): C 175.552 175.552 173.510 2.042 RESID 14 (N): CA 53.565 53.565 52.400 1.165 RESID 14 (N): CB 38.763 38.763 39.649 -0.886 RESID 14 (N): H 8.377 8.377 8.447 -0.070 RESID 15 (K): N 121.938 121.938 119.305 2.633 RESID 15 (K): HA 4.214 4.214 4.609 -0.395 RESID 15 (K): C 176.933 176.933 175.579 1.354 RESID 15 (K): CA 57.235 57.235 56.056 1.179 RESID 15 (K): CB 32.753 32.753 33.861 -1.108 RESID 15 (K): H 8.224 8.224 8.523 -0.298 RESID 16 (A): N 123.956 123.956 127.839 -3.883 RESID 16 (A): HA 4.274 4.274 4.532 -0.258 RESID 16 (A): C 178.593 178.593 177.563 1.030 RESID 16 (A): CA 53.442 53.442 51.595 1.847 RESID 16 (A): CB 18.863 18.863 19.416 -0.553 RESID 16 (A): H 8.292 8.292 8.415 -0.123 RESID 17 (S): N 114.462 114.462 116.917 -2.455 RESID 17 (S): HA 4.365 4.365 4.602 -0.237 RESID 17 (S): C 175.370 175.370 173.457 1.913 RESID 17 (S): CA 59.077 59.077 58.200 0.877 RESID 17 (S): CB 63.383 63.383 63.078 0.305 RESID 17 (S): H 8.200 8.200 8.510 -0.310 RESID 18 (M): N 121.999 121.999 125.676 -3.677 RESID 18 (M): HA 4.429 4.429 4.353 0.076 RESID 18 (M): C 176.829 176.829 175.333 1.496 RESID 18 (M): CA 56.357 56.357 55.975 0.382 RESID 18 (M): CB 32.630 32.630 32.752 -0.122 RESID 18 (M): H 8.214 8.214 8.505 -0.291 RESID 19 (L): N 122.083 122.083 126.061 -3.978 RESID 19 (L): HA 4.256 4.256 4.689 -0.433 RESID 19 (L): C 177.774 177.774 174.890 2.884 RESID 19 (L): CA 56.111 56.111 54.444 1.667 RESID 19 (L): CB 42.041 42.041 44.014 -1.974 RESID 19 (L): H 8.076 8.076 8.605 -0.529 RESID 20 (Q): N 120.123 120.123 123.305 -3.182 RESID 20 (Q): HA 4.207 4.207 5.229 -1.022 RESID 20 (Q): C 176.166 176.166 174.144 2.022 RESID 20 (Q): CA 56.409 56.409 54.895 1.514 RESID 20 (Q): CB 29.196 29.196 31.809 -2.613 RESID 20 (Q): H 8.174 8.174 8.868 -0.694 RESID 21 (A): N 124.216 124.216 123.375 0.841 RESID 21 (A): HA 4.254 4.254 4.686 -0.432 RESID 21 (A): C 178.034 178.034 176.055 1.979 RESID 21 (A): CA 53.126 53.126 51.492 1.634 RESID 21 (A): CB 19.071 19.071 20.343 -1.272 RESID 21 (A): H 8.151 8.151 8.528 -0.377 RESID 22 (R): N 119.591 119.591 121.506 -1.915 RESID 22 (R): HA 4.308 4.308 4.507 -0.199 RESID 22 (R): C 176.750 176.750 175.865 0.885 RESID 22 (R): CA 56.427 56.427 55.834 0.593 RESID 22 (R): CB 30.616 30.616 30.908 -0.292 RESID 22 (R): H 8.147 8.147 8.420 -0.273 RESID 23 (L): N 122.553 122.553 120.426 2.127 RESID 23 (L): HA 4.274 4.274 4.708 -0.434 RESID 23 (L): C 177.547 177.547 175.823 1.724 RESID 23 (L): CA 55.690 55.690 54.939 0.751 RESID 23 (L): CB 42.082 42.082 43.063 -0.981 RESID 23 (L): H 8.220 8.220 8.217 0.003 RESID 24 (N): N 118.666 118.666 121.121 -2.455 RESID 24 (N): HA 4.673 4.673 4.708 -0.035 RESID 24 (N): C 175.246 175.246 173.493 1.753 RESID 24 (N): CA 53.565 53.565 52.834 0.731 RESID 24 (N): CB 38.836 38.836 40.802 -1.966 RESID 24 (N): H 8.351 8.351 8.500 -0.149 RESID 25 (D): N 120.897 120.897 123.614 -2.717 RESID 25 (D): HA 4.576 4.576 4.576 -0.000 RESID 25 (D): C 176.732 176.732 175.712 1.020 RESID 25 (D): CA 54.706 54.706 53.826 0.880 RESID 25 (D): CB 41.219 41.219 40.626 0.593 RESID 25 (D): H 8.234 8.234 8.398 -0.164 RESID 26 (E): N 121.168 121.168 122.974 -1.806 RESID 26 (E): HA 4.214 4.214 4.291 -0.077 RESID 26 (E): C 176.857 176.857 176.683 0.174 RESID 26 (E): CA 57.247 57.247 56.254 0.993 RESID 26 (E): CB 29.959 29.959 30.828 -0.869 RESID 26 (E): H 8.368 8.368 8.496 -0.128 RESID 27 (A): N 124.100 124.100 127.013 -2.913 RESID 27 (A): HA 4.317 4.317 4.455 -0.138 RESID 27 (A): C 178.520 178.520 177.653 0.867 RESID 27 (A): CA 52.986 52.986 52.148 0.838 RESID 27 (A): CB 18.945 18.945 19.244 -0.298 RESID 27 (A): H 8.289 8.289 8.602 -0.313 RESID 28 (G): N 107.844 107.844 108.250 -0.406 RESID 28 (G): C 175.019 175.019 174.208 0.811 RESID 28 (G): CA 45.628 45.628 45.472 0.156 RESID 28 (G): H 8.315 8.315 7.943 0.372 RESID 29 (G): N 108.754 108.754 107.673 1.081 RESID 29 (G): C 174.659 174.659 173.091 1.568 RESID 29 (G): CA 45.487 45.487 44.919 0.568 RESID 29 (G): H 8.266 8.266 8.326 -0.060 RESID 30 (T): N 114.068 114.068 113.770 0.298 RESID 30 (T): HA 4.301 4.301 4.629 -0.328 RESID 30 (T): C 174.789 174.789 174.210 0.579 RESID 30 (T): CA 62.327 62.327 61.392 0.935 RESID 30 (T): CB 69.553 69.553 70.747 -1.194 RESID 30 (T): H 8.111 8.111 8.069 0.042 RESID 31 (R): N 123.536 123.536 126.113 -2.577 RESID 31 (R): HA 4.299 4.299 4.216 0.083 RESID 31 (R): C 176.125 176.125 174.961 1.164 RESID 31 (R): CA 56.462 56.462 56.806 -0.343 RESID 31 (R): CB 30.657 30.657 30.878 -0.221 RESID 31 (R): H 8.343 8.343 8.329 0.014 RESID 32 (L): N 122.865 122.865 121.237 1.628 RESID 32 (L): HA 4.319 4.319 4.598 -0.279 RESID 32 (L): C 177.036 177.036 176.495 0.541 RESID 32 (L): CA 55.233 55.233 53.968 1.265 RESID 32 (L): CB 42.264 42.264 43.551 -1.287 RESID 32 (L): H 8.203 8.203 8.195 0.008 RESID 33 (L): N 123.054 123.054 123.171 -0.117 RESID 33 (L): HA 4.336 4.336 4.713 -0.377 RESID 33 (L): C 177.022 177.022 176.655 0.367 RESID 33 (L): CA 55.069 55.069 54.541 0.528 RESID 33 (L): CB 42.288 42.288 43.674 -1.386 RESID 33 (L): H 8.150 8.150 8.314 -0.164 RESID 34 (R): N 122.226 122.226 125.457 -3.231 RESID 34 (R): HA 4.337 4.337 4.533 -0.196 RESID 34 (R): C 175.950 175.950 175.120 0.830 RESID 34 (R): CA 55.918 55.918 56.084 -0.166 RESID 34 (R): CB 30.781 30.781 30.718 0.063 RESID 34 (R): H 8.248 8.248 8.420 -0.172 RESID 35 (V): N 121.294 121.294 120.670 0.624 RESID 35 (V): HA 4.041 4.041 4.221 -0.180 RESID 35 (V): C 175.709 175.709 175.649 0.060 RESID 35 (V): CA 62.240 62.240 61.698 0.542 RESID 35 (V): CB 32.753 32.753 35.071 -2.318 RESID 35 (V): H 8.107 8.107 7.991 0.116 RESID 36 (H): N 123.522 123.522 125.136 -1.614 RESID 36 (H): HA 4.598 4.598 4.484 0.114 RESID 36 (H): C 174.825 174.825 174.511 0.314 RESID 36 (H): CA 56.111 56.111 56.942 -0.831 RESID 36 (H): CB 30.944 30.944 29.605 1.339 RESID 36 (H): H 8.410 8.410 8.284 0.126 RESID 37 (H): HA 4.600 4.600 4.755 -0.155 RESID 37 (H): C 175.173 175.173 174.369 0.804 RESID 37 (H): CA 56.217 56.217 55.119 1.098 RESID 37 (H): CB 31.027 31.027 31.616 -0.588 RESID 38 (E): N 122.826 122.826 124.912 -2.086 RESID 38 (E): HA 4.255 4.255 4.428 -0.173 RESID 38 (E): C 176.483 176.483 176.547 -0.064 RESID 38 (E): CA 56.919 56.919 56.023 0.896 RESID 38 (E): CB 30.328 30.328 29.320 1.008 RESID 38 (E): H 8.569 8.569 8.906 -0.338 RESID 39 (S): N 116.398 116.398 119.716 -3.318 RESID 39 (S): HA 4.454 4.454 4.525 -0.071 RESID 39 (S): C 174.497 174.497 173.574 0.923 RESID 39 (S): CA 58.552 58.552 58.939 -0.387 RESID 39 (S): CB 64.028 64.028 63.515 0.513 RESID 39 (S): H 8.444 8.444 8.704 -0.260 RESID 40 (D): N 122.831 122.831 120.361 2.470 RESID 40 (D): HA 4.672 4.672 4.644 0.028 RESID 40 (D): C 176.783 176.783 174.728 2.055 RESID 40 (D): CA 54.759 54.759 54.252 0.506 RESID 40 (D): CB 41.014 41.014 42.331 -1.317 RESID 40 (D): H 8.469 8.469 7.328 1.141 RESID 41 (T): N 113.679 113.679 118.247 -4.568 RESID 41 (T): HA 4.181 4.181 4.586 -0.405 RESID 41 (T): C 175.314 175.314 173.908 1.406 RESID 41 (T): CA 62.819 62.819 61.684 1.135 RESID 41 (T): CB 69.576 69.576 68.797 0.779 RESID 41 (T): H 8.066 8.066 8.231 -0.165 RESID 42 (E): N 122.776 122.776 122.038 0.738 RESID 42 (E): HA 4.208 4.208 4.339 -0.131 RESID 42 (E): C 177.129 177.129 178.007 -0.878 RESID 42 (E): CA 57.322 57.322 55.821 1.501 RESID 42 (E): CB 30.000 30.000 31.290 -1.290 RESID 42 (E): H 8.343 8.343 7.638 0.705 RESID 43 (E): N 121.898 121.898 123.744 -1.846 RESID 43 (E): HA 4.211 4.211 4.046 0.165 RESID 43 (E): C 177.313 177.313 178.394 -1.081 RESID 43 (E): CA 57.453 57.453 59.690 -2.237 RESID 43 (E): CB 29.959 29.959 29.410 0.549 RESID 43 (E): H 8.397 8.397 8.977 -0.580 RESID 44 (R): N 121.336 121.336 120.011 1.325 RESID 44 (R): HA 4.226 4.226 3.963 0.263 RESID 44 (R): C 178.048 178.048 178.540 -0.492 RESID 44 (R): CA 57.779 57.779 58.663 -0.884 RESID 44 (R): CB 30.366 30.366 28.902 1.464 RESID 44 (R): H 8.401 8.401 8.239 0.162 RESID 45 (G): N 109.098 109.098 106.964 2.134 RESID 45 (G): C 175.522 175.522 175.739 -0.217 RESID 45 (G): CA 46.400 46.400 46.304 0.096 RESID 45 (G): H 8.536 8.536 8.192 0.344 RESID 46 (F): N 121.592 121.592 123.470 -1.878 RESID 46 (F): HA 4.417 4.417 4.128 0.289 RESID 46 (F): C 177.561 177.561 177.002 0.559 RESID 46 (F): CA 60.080 60.080 60.787 -0.707 RESID 46 (F): CB 38.911 38.911 39.064 -0.153 RESID 46 (F): H 8.071 8.071 7.656 0.415 RESID 47 (L): N 121.344 121.344 118.924 2.420 RESID 47 (L): HA 4.042 4.042 3.233 0.809 RESID 47 (L): C 179.621 179.621 178.506 1.115 RESID 47 (L): CA 57.460 57.460 57.963 -0.503 RESID 47 (L): CB 41.637 41.637 41.326 0.311 RESID 47 (L): H 8.215 8.215 8.348 -0.133 RESID 48 (E): N 121.986 121.986 118.745 3.241 RESID 48 (E): HA 3.988 3.988 3.632 0.356 RESID 48 (E): C 177.573 177.573 178.158 -0.585 RESID 48 (E): CA 59.307 59.307 59.435 -0.128 RESID 48 (E): CB 29.648 29.648 29.099 0.548 RESID 48 (E): H 8.225 8.225 7.770 0.455 RESID 49 (K): N 118.759 118.759 118.626 0.133 RESID 49 (K): HA 3.243 3.243 3.382 -0.139 RESID 49 (K): C 177.659 177.659 178.430 -0.771 RESID 49 (K): CA 59.886 59.886 59.275 0.611 RESID 49 (K): CB 32.302 32.302 32.286 0.016 RESID 49 (K): H 7.790 7.790 8.041 -0.251 RESID 50 (A): N 120.023 120.023 121.164 -1.141 RESID 50 (A): HA 3.959 3.959 3.836 0.123 RESID 50 (A): C 180.486 180.486 179.310 1.176 RESID 50 (A): CA 54.882 54.882 54.794 0.088 RESID 50 (A): CB 17.877 17.877 17.633 0.244 RESID 50 (A): H 7.798 7.798 7.737 0.061 RESID 51 (A): N 121.955 121.955 121.708 0.247 RESID 51 (A): HA 4.113 4.113 3.887 0.226 RESID 51 (A): C 180.762 180.762 179.447 1.315 RESID 51 (A): CA 55.111 55.111 55.124 -0.013 RESID 51 (A): CB 18.041 18.041 18.024 0.017 RESID 51 (A): H 7.809 7.809 7.904 -0.095 RESID 52 (V): N 120.415 120.415 118.540 1.875 RESID 52 (V): HA 3.650 3.650 3.679 -0.029 RESID 52 (V): C 178.567 178.567 178.544 0.023 RESID 52 (V): CA 67.227 67.227 66.070 1.157 RESID 52 (V): CB 31.110 31.110 30.120 0.990 RESID 52 (V): H 7.944 7.944 7.302 0.642 RESID 53 (K): N 119.231 119.231 119.007 0.224 RESID 53 (K): HA 3.564 3.564 3.748 -0.184 RESID 53 (K): C 178.546 178.546 179.030 -0.484 RESID 53 (K): CA 60.720 60.720 59.033 1.687 RESID 53 (K): CB 32.251 32.251 31.747 0.504 RESID 53 (K): H 8.132 8.132 7.899 0.233 RESID 54 (K): N 119.514 119.514 119.408 0.106 RESID 54 (K): HA 3.993 3.993 3.838 0.155 RESID 54 (K): C 179.987 179.987 179.020 0.967 RESID 54 (K): CA 60.237 60.237 59.847 0.390 RESID 54 (K): CB 32.483 32.483 32.242 0.241 RESID 54 (K): H 7.956 7.956 8.211 -0.255 RESID 55 (M): N 119.732 119.732 116.757 2.975 RESID 55 (M): HA 4.251 4.251 4.005 0.246 RESID 55 (M): C 177.536 177.536 178.246 -0.710 RESID 55 (M): CA 58.396 58.396 58.288 0.108 RESID 55 (M): CB 34.228 34.228 31.372 2.856 RESID 55 (M): H 7.816 7.816 7.964 -0.148 RESID 56 (A): N 122.295 122.295 122.252 0.043 RESID 56 (A): HA 4.152 4.152 4.023 0.129 RESID 56 (A): C 179.615 179.615 179.655 -0.040 RESID 56 (A): CA 55.338 55.338 55.259 0.079 RESID 56 (A): CB 19.106 19.106 17.903 1.203 RESID 56 (A): H 8.724 8.724 7.560 1.164 RESID 57 (K): N 117.704 117.704 119.312 -1.608 RESID 57 (K): HA 4.084 4.084 3.937 0.147 RESID 57 (K): C 179.358 179.358 178.760 0.598 RESID 57 (K): CA 59.974 59.974 59.676 0.298 RESID 57 (K): CB 32.501 32.501 32.187 0.314 RESID 57 (K): H 8.444 8.444 7.659 0.785 RESID 58 (A): N 122.736 122.736 120.696 2.040 RESID 58 (A): HA 4.171 4.171 3.988 0.183 RESID 58 (A): C 180.708 180.708 179.608 1.100 RESID 58 (A): CA 55.111 55.111 54.950 0.161 RESID 58 (A): CB 17.548 17.548 18.049 -0.501 RESID 58 (A): H 7.701 7.701 7.552 0.149 RESID 59 (I): N 117.672 117.672 118.759 -1.087 RESID 59 (I): HA 3.673 3.673 3.854 -0.181 RESID 59 (I): C 177.728 177.728 178.340 -0.612 RESID 59 (I): CA 63.978 63.978 64.510 -0.532 RESID 59 (I): CB 37.813 37.813 37.990 -0.177 RESID 59 (I): H 7.547 7.547 7.564 -0.017 RESID 60 (M): N 117.653 117.653 117.058 0.595 RESID 60 (M): HA 4.098 4.098 4.069 0.029 RESID 60 (M): C 178.085 178.085 178.257 -0.172 RESID 60 (M): CA 58.060 58.060 58.063 -0.003 RESID 60 (M): CB 32.178 32.178 31.938 0.240 RESID 60 (M): H 7.718 7.718 8.021 -0.303 RESID 61 (A): N 118.874 118.874 121.119 -2.245 RESID 61 (A): HA 4.274 4.274 4.215 0.059 RESID 61 (A): C 177.758 177.758 177.829 -0.071 RESID 61 (A): CA 53.442 53.442 53.306 0.136 RESID 61 (A): CB 19.068 19.068 19.421 -0.353 RESID 61 (A): H 7.513 7.513 7.716 -0.203 RESID 62 (D): N 115.735 115.735 117.466 -1.731 RESID 62 (D): HA 4.933 4.933 4.988 -0.055 RESID 62 (D): C 172.960 172.960 175.287 -2.327 RESID 62 (D): CA 51.124 51.124 50.973 0.151 RESID 62 (D): CB 41.384 41.384 42.066 -0.682 RESID 62 (D): H 7.615 7.615 7.877 -0.262 RESID 63 (P): HA 4.446 4.446 4.394 0.052 RESID 63 (P): C 179.157 179.157 177.199 1.958 RESID 63 (P): CA 64.399 64.399 64.263 0.137 RESID 63 (P): CB 32.260 32.260 32.589 -0.329 RESID 64 (N): N 115.566 115.566 115.679 -0.113 RESID 64 (N): HA 4.552 4.552 4.572 -0.020 RESID 64 (N): C 176.867 176.867 176.654 0.213 RESID 64 (N): CA 55.321 55.321 55.284 0.037 RESID 64 (N): CB 37.901 37.901 37.862 0.039 RESID 64 (N): H 8.094 8.094 8.637 -0.543 RESID 65 (K): N 118.691 118.691 119.878 -1.187 RESID 65 (K): HA 4.178 4.178 4.036 0.142 RESID 65 (K): C 175.844 175.844 177.552 -1.708 RESID 65 (K): CA 56.234 56.234 57.826 -1.592 RESID 65 (K): CB 32.877 32.877 32.334 0.543 RESID 65 (K): H 8.185 8.185 7.522 0.663 RESID 66 (A): N 120.147 120.147 122.783 -2.636 RESID 66 (A): HA 3.042 3.042 3.358 -0.316 RESID 66 (A): C 176.697 176.697 179.090 -2.393 RESID 66 (A): CA 55.812 55.812 55.010 0.802 RESID 66 (A): CB 18.234 18.234 17.848 0.386 RESID 66 (A): H 7.233 7.233 7.581 -0.348 RESID 67 (D): N 114.524 114.524 118.444 -3.920 RESID 67 (D): HA 4.173 4.173 4.343 -0.170 RESID 67 (D): C 178.071 178.071 178.175 -0.104 RESID 67 (D): CA 58.368 58.368 57.613 0.755 RESID 67 (D): CB 40.644 40.644 40.677 -0.033 RESID 67 (D): H 8.114 8.114 8.220 -0.106 RESID 68 (E): N 117.486 117.486 118.899 -1.413 RESID 68 (E): HA 3.893 3.893 3.889 0.004 RESID 68 (E): C 178.885 178.885 179.075 -0.190 RESID 68 (E): CA 58.745 58.745 58.969 -0.225 RESID 68 (E): CB 29.661 29.661 29.335 0.326 RESID 68 (E): H 7.846 7.846 7.626 0.220 RESID 69 (V): N 120.957 120.957 120.035 0.922 RESID 69 (V): HA 3.046 3.046 3.130 -0.084 RESID 69 (V): C 176.618 176.618 178.017 -1.399 RESID 69 (V): CA 66.453 66.453 66.418 0.035 RESID 69 (V): CB 31.039 31.039 30.418 0.621 RESID 69 (V): H 7.325 7.325 8.239 -0.914 RESID 70 (Y): N 117.638 117.638 117.014 0.624 RESID 70 (Y): HA 4.175 4.175 4.089 0.086 RESID 70 (Y): C 178.493 178.493 178.028 0.465 RESID 70 (Y): CA 57.481 57.481 61.276 -3.795 RESID 70 (Y): CB 33.863 33.863 36.297 -2.434 RESID 70 (Y): H 8.483 8.483 7.990 0.493 RESID 71 (K): N 117.283 117.283 118.000 -0.717 RESID 71 (K): HA 4.214 4.214 4.202 0.012 RESID 71 (K): C 178.790 178.790 179.241 -0.451 RESID 71 (K): CA 59.793 59.793 59.261 0.532 RESID 71 (K): CB 32.507 32.507 32.035 0.472 RESID 71 (K): H 7.754 7.754 7.725 0.029 RESID 72 (K): N 120.053 120.053 120.448 -0.395 RESID 72 (K): HA 4.141 4.141 4.030 0.111 RESID 72 (K): C 180.399 180.399 178.989 1.410 RESID 72 (K): CA 59.728 59.728 59.223 0.505 RESID 72 (K): CB 32.014 32.014 32.167 -0.153 RESID 72 (K): H 7.386 7.386 7.819 -0.433 RESID 73 (W): N 121.910 121.910 120.317 1.593 RESID 73 (W): HA 4.513 4.513 4.493 0.020 RESID 73 (W): C 177.981 177.981 178.783 -0.802 RESID 73 (W): CA 57.915 57.915 59.704 -1.789 RESID 73 (W): CB 29.562 29.562 28.665 0.898 RESID 73 (W): H 8.659 8.659 8.362 0.297 RESID 74 (A): N 123.471 123.471 120.877 2.594 RESID 74 (A): HA 4.492 4.492 4.291 0.201 RESID 74 (A): C 182.881 182.881 179.989 2.892 RESID 74 (A): CA 55.349 55.349 55.133 0.216 RESID 74 (A): CB 18.392 18.392 18.524 -0.132 RESID 74 (A): H 9.137 9.137 8.259 0.878 RESID 75 (D): N 121.896 121.896 116.890 5.006 RESID 75 (D): HA 4.464 4.464 4.480 -0.016 RESID 75 (D): C 178.714 178.714 178.371 0.343 RESID 75 (D): CA 57.094 57.094 56.364 0.730 RESID 75 (D): CB 40.585 40.585 40.697 -0.112 RESID 75 (D): H 8.804 8.804 7.783 1.021 RESID 76 (K): N 118.966 118.966 117.256 1.710 RESID 76 (K): HA 4.029 4.029 4.172 -0.143 RESID 76 (K): C 176.868 176.868 177.418 -0.550 RESID 76 (K): CA 56.497 56.497 56.496 0.001 RESID 76 (K): CB 31.685 31.685 33.247 -1.562 RESID 76 (K): H 7.630 7.630 8.216 -0.586 RESID 77 (G): N 107.310 107.310 105.624 1.686 RESID 77 (G): C 175.407 175.407 173.831 1.576 RESID 77 (G): CA 45.189 45.189 44.664 0.525 RESID 77 (G): H 7.901 7.901 7.681 0.220 RESID 78 (Y): N 117.917 117.917 120.702 -2.785 RESID 78 (Y): HA 5.292 5.292 4.887 0.405 RESID 78 (Y): C 178.422 178.422 174.878 3.544 RESID 78 (Y): CA 55.545 55.545 56.060 -0.515 RESID 78 (Y): CB 36.781 36.781 39.813 -3.033 RESID 78 (Y): H 7.506 7.506 7.576 -0.070 RESID 79 (T): N 119.420 119.420 111.596 7.824 RESID 79 (T): HA 4.518 4.518 4.886 -0.368 RESID 79 (T): C 175.648 175.648 175.922 -0.274 RESID 79 (T): CA 60.027 60.027 59.475 0.552 RESID 79 (T): CB 71.622 71.622 72.102 -0.480 RESID 79 (T): H 8.957 8.957 8.264 0.693 RESID 80 (L): N 119.655 119.655 122.732 -3.077 RESID 80 (L): HA 4.180 4.180 3.986 0.194 RESID 80 (L): C 180.085 180.085 178.920 1.165 RESID 80 (L): CA 58.913 58.913 58.860 0.053 RESID 80 (L): CB 39.653 39.653 41.135 -1.482 RESID 80 (L): H 9.005 9.005 8.842 0.163 RESID 81 (T): N 115.259 115.259 112.877 2.382 RESID 81 (T): HA 3.939 3.939 3.876 0.063 RESID 81 (T): C 177.000 177.000 177.062 -0.062 RESID 81 (T): CA 66.349 66.349 66.417 -0.068 RESID 81 (T): CB 68.591 68.591 68.590 0.001 RESID 81 (T): H 8.135 8.135 8.169 -0.034 RESID 82 (Q): N 121.304 121.304 119.445 1.859 RESID 82 (Q): HA 3.653 3.653 3.872 -0.219 RESID 82 (Q): C 178.354 178.354 177.829 0.525 RESID 82 (Q): CA 58.640 58.640 57.952 0.688 RESID 82 (Q): CB 28.914 28.914 27.909 1.005 RESID 82 (Q): H 7.641 7.641 7.763 -0.122 RESID 83 (M): N 117.464 117.464 119.403 -1.939 RESID 83 (M): HA 4.425 4.425 3.947 0.478 RESID 83 (M): C 177.906 177.906 177.961 -0.055 RESID 83 (M): CA 55.462 55.462 58.143 -2.681 RESID 83 (M): CB 29.014 29.014 32.246 -3.232 RESID 83 (M): H 8.665 8.665 8.483 0.182 RESID 84 (S): N 114.879 114.879 116.075 -1.196 RESID 84 (S): HA 3.689 3.689 3.785 -0.096 RESID 84 (S): C 176.666 176.666 176.476 0.190 RESID 84 (S): CA 61.347 61.347 61.778 -0.430 RESID 84 (S): CB 62.356 62.356 61.908 0.447 RESID 84 (S): H 8.607 8.607 8.355 0.252 RESID 85 (N): N 117.904 117.904 120.536 -2.632 RESID 85 (N): HA 4.415 4.415 4.277 0.138 RESID 85 (N): C 177.997 177.997 178.069 -0.072 RESID 85 (N): CA 55.953 55.953 55.635 0.319 RESID 85 (N): CB 38.260 38.260 37.768 0.492 RESID 85 (N): H 7.204 7.204 7.524 -0.320 RESID 86 (F): N 118.316 118.316 117.560 0.756 RESID 86 (F): HA 4.428 4.428 4.221 0.207 RESID 86 (F): C 177.478 177.478 176.751 0.727 RESID 86 (F): CA 58.394 58.394 60.150 -1.756 RESID 86 (F): CB 38.835 38.835 38.314 0.521 RESID 86 (F): H 8.367 8.367 7.444 0.923 RESID 87 (L): N 112.533 112.533 115.930 -3.397 RESID 87 (L): HA 4.100 4.100 4.102 -0.002 RESID 87 (L): C 176.474 176.474 176.545 -0.071 RESID 87 (L): CA 54.549 54.549 54.906 -0.357 RESID 87 (L): CB 41.371 41.371 41.446 -0.075 RESID 87 (L): H 7.778 7.778 7.707 0.071 RESID 88 (K): N 119.798 119.798 120.697 -0.899 RESID 88 (K): HA 4.248 4.248 4.352 -0.104 RESID 88 (K): C 176.594 176.594 176.006 0.588 RESID 88 (K): CA 57.674 57.674 55.550 2.124 RESID 88 (K): CB 32.671 32.671 31.292 1.379 RESID 88 (K): H 7.328 7.328 7.659 -0.331 RESID 89 (S): N 117.937 117.937 119.735 -1.798 RESID 89 (S): HA 4.785 4.785 4.555 0.230 RESID 89 (S): CA 57.375 57.375 56.526 0.849 RESID 89 (S): CB 64.838 64.838 62.920 1.918 RESID 89 (S): H 8.197 8.197 8.247 -0.050 RESID 90 (K): HA 4.154 4.154 3.935 0.219 RESID 90 (K): C 177.472 177.472 175.505 1.967 RESID 90 (K): CA 58.394 58.394 57.037 1.357 RESID 90 (K): CB 31.767 31.767 29.987 1.780 RESID 90 (K): H 7.981 7.981 8.402 -0.421 RESID 91 (T): N 113.435 113.435 113.674 -0.239 RESID 91 (T): HA 4.342 4.342 4.510 -0.168 RESID 91 (T): C 174.236 174.236 175.689 -1.453 RESID 91 (T): CA 61.203 61.203 61.048 0.155 RESID 91 (T): CB 69.254 69.254 70.823 -1.569 RESID 91 (T): H 7.942 7.942 7.571 0.371 RESID 92 (A): N 129.685 129.685 128.851 0.834 RESID 92 (A): HA 4.178 4.178 4.134 0.044 RESID 92 (A): C 178.710 178.710 177.900 0.810 RESID 92 (A): CA 53.583 53.583 54.017 -0.434 RESID 92 (A): CB 18.081 18.081 19.089 -1.008 RESID 92 (A): H 8.603 8.603 8.637 -0.034 RESID 93 (G): N 109.919 109.919 105.571 4.348 RESID 93 (G): C 176.310 176.310 172.755 3.555 RESID 93 (G): CA 45.505 45.505 45.090 0.415 RESID 93 (G): H 8.823 8.823 7.867 0.956 RESID 94 (K): N 120.949 120.949 124.355 -3.406 RESID 94 (K): HA 3.792 3.792 4.502 -0.710 RESID 94 (K): C 177.630 177.630 176.149 1.481 RESID 94 (K): CA 59.606 59.606 55.478 4.128 RESID 94 (K): CB 33.246 33.246 34.030 -0.784 RESID 94 (K): H 7.501 7.501 8.259 -0.758 RESID 95 (Y): N 113.034 113.034 118.731 -5.697 RESID 95 (Y): HA 5.047 5.047 4.275 0.772 RESID 95 (Y): C 176.649 176.649 176.162 0.487 RESID 95 (Y): CA 56.936 56.936 58.330 -1.394 RESID 95 (Y): CB 39.000 39.000 35.961 3.039 RESID 95 (Y): H 8.670 8.670 8.600 0.070 RESID 96 (D): N 123.097 123.097 119.914 3.183 RESID 96 (D): HA 4.329 4.329 4.451 -0.122 RESID 96 (D): C 178.087 178.087 178.094 -0.007 RESID 96 (D): CA 58.619 58.619 56.536 2.083 RESID 96 (D): CB 39.570 39.570 41.242 -1.673 RESID 96 (D): H 7.756 7.756 8.570 -0.814 RESID 97 (R): N 118.384 118.384 120.267 -1.883 RESID 97 (R): HA 4.262 4.262 4.283 -0.021 RESID 97 (R): C 179.927 179.927 178.450 1.477 RESID 97 (R): CA 59.746 59.746 58.609 1.137 RESID 97 (R): CB 29.794 29.794 29.751 0.043 RESID 97 (R): H 8.897 8.897 8.641 0.256 RESID 98 (V): N 119.642 119.642 119.444 0.198 RESID 98 (V): HA 3.938 3.938 4.129 -0.191 RESID 98 (V): C 179.630 179.630 178.173 1.457 RESID 98 (V): CA 65.804 65.804 66.502 -0.698 RESID 98 (V): CB 32.054 32.054 31.704 0.350 RESID 98 (V): H 7.578 7.578 8.189 -0.611 RESID 99 (Y): N 122.432 122.432 120.738 1.694 RESID 99 (Y): HA 3.934 3.934 4.186 -0.252 RESID 99 (Y): C 176.400 176.400 177.474 -1.074 RESID 99 (Y): CA 62.906 62.906 61.908 0.998 RESID 99 (Y): CB 38.322 38.322 38.582 -0.260 RESID 99 (Y): H 8.635 8.635 8.148 0.487 RESID 100 (N): N 117.211 117.211 118.006 -0.795 RESID 100 (N): HA 4.286 4.286 4.246 0.040 RESID 100 (N): C 178.488 178.488 177.724 0.764 RESID 100 (N): CA 55.856 55.856 56.442 -0.586 RESID 100 (N): CB 37.849 37.849 38.044 -0.195 RESID 100 (N): H 9.024 9.024 8.311 0.713 RESID 101 (G): N 105.413 105.413 107.676 -2.263 RESID 101 (G): C 175.833 175.833 175.625 0.208 RESID 101 (G): CA 47.032 47.032 47.165 -0.133 RESID 101 (G): H 7.908 7.908 7.691 0.217 RESID 102 (Y): N 126.373 126.373 123.290 3.083 RESID 102 (Y): HA 3.467 3.467 3.714 -0.247 RESID 102 (Y): C 176.016 176.016 177.876 -1.860 RESID 102 (Y): CA 59.553 59.553 59.865 -0.312 RESID 102 (Y): CB 37.890 37.890 38.218 -0.328 RESID 102 (Y): H 7.581 7.581 7.115 0.466 RESID 103 (V): N 117.870 117.870 117.272 0.598 RESID 103 (V): HA 3.142 3.142 3.219 -0.077 RESID 103 (V): C 178.786 178.786 178.297 0.489 RESID 103 (V): CA 66.577 66.577 66.712 -0.135 RESID 103 (V): CB 31.747 31.747 30.948 0.799 RESID 103 (V): H 7.510 7.510 7.683 -0.173 RESID 104 (I): N 116.770 116.770 118.267 -1.497 RESID 104 (I): HA 3.692 3.692 3.639 0.053 RESID 104 (I): C 178.703 178.703 178.581 0.122 RESID 104 (I): CA 63.837 63.837 64.546 -0.709 RESID 104 (I): CB 37.932 37.932 37.597 0.335 RESID 104 (I): H 7.056 7.056 7.399 -0.343 RESID 105 (H): N 121.324 121.324 119.677 1.647 RESID 105 (H): HA 3.952 3.952 4.207 -0.255 RESID 105 (H): C 176.974 176.974 178.087 -1.113 RESID 105 (H): CA 60.150 60.150 59.688 0.462 RESID 105 (H): CB 30.524 30.524 29.650 0.874 RESID 105 (H): H 7.864 7.864 8.154 -0.290 RESID 106 (L): N 115.126 115.126 119.534 -4.408 RESID 106 (L): HA 3.835 3.835 4.211 -0.376 RESID 106 (L): C 177.315 177.315 177.947 -0.632 RESID 106 (L): CA 55.707 55.707 57.330 -1.623 RESID 106 (L): CB 42.041 42.041 41.634 0.407 RESID 106 (L): H 7.517 7.517 8.024 -0.507 RESID 107 (D): N 119.221 119.221 118.869 0.352 RESID 107 (D): HA 4.501 4.501 4.338 0.163 RESID 107 (D): C 175.224 175.224 176.605 -1.381 RESID 107 (D): CA 54.618 54.618 55.676 -1.058 RESID 107 (D): CB 40.765 40.765 41.022 -0.257 RESID 107 (D): H 7.512 7.512 7.798 -0.286 N HA C CA CB H RESID 7 (G): 1.126 ----- 1.541 0.818 ----- -0.474 RESID 8 (N): 1.036 -0.532 2.124 0.828 -2.191 -0.897 RESID 9 (V): 0.963 -0.389 2.219 0.349 -1.665 -0.979 RESID 10 (D): -0.600 -0.507 2.427 0.762 -1.991 -0.406 RESID 11 (S): 2.734 -0.607 2.445 1.020 -0.917 -0.592 RESID 12 (N): 1.625 -0.546 2.430 1.529 -1.387 -0.211 RESID 13 (Q): 2.052 -0.421 2.133 1.276 -1.278 -0.195 RESID 14 (N): 0.399 -0.312 2.042 1.165 -0.886 -0.070 RESID 15 (K): 2.633 -0.395 1.354 1.179 -1.108 -0.298 RESID 16 (A): -3.883 -0.258 1.030 1.847 -0.553 -0.123 RESID 17 (S): -2.455 -0.237 1.913 0.877 0.305 -0.310 RESID 18 (M): -3.677 0.076 1.496 0.382 -0.122 -0.291 RESID 19 (L): -3.978 -0.433 2.884 1.667 -1.974 -0.529 RESID 20 (Q): -3.182 -1.022 2.022 1.514 -2.613 -0.694 RESID 21 (A): 0.841 -0.432 1.979 1.634 -1.272 -0.377 RESID 22 (R): -1.915 -0.199 0.885 0.593 -0.292 -0.273 RESID 23 (L): 2.127 -0.434 1.724 0.751 -0.981 0.003 RESID 24 (N): -2.455 -0.035 1.753 0.731 -1.966 -0.149 RESID 25 (D): -2.717 -0.000 1.020 0.880 0.593 -0.164 RESID 26 (E): -1.806 -0.077 0.174 0.993 -0.869 -0.128 RESID 27 (A): -2.913 -0.138 0.867 0.838 -0.298 -0.313 RESID 28 (G): -0.406 ----- 0.811 0.156 ----- 0.372 RESID 29 (G): 1.081 ----- 1.568 0.568 ----- -0.060 RESID 30 (T): 0.298 -0.328 0.579 0.935 -1.194 0.042 RESID 31 (R): -2.577 0.083 1.164 -0.343 -0.221 0.014 RESID 32 (L): 1.628 -0.279 0.541 1.265 -1.287 0.008 RESID 33 (L): -0.117 -0.377 0.367 0.528 -1.386 -0.164 RESID 34 (R): -3.231 -0.196 0.830 -0.166 0.063 -0.172 RESID 35 (V): 0.624 -0.180 0.060 0.542 -2.318 0.116 RESID 36 (H): -1.614 0.114 0.314 -0.831 1.339 0.126 RESID 37 (H): ----- -0.155 0.804 1.098 -0.588 ----- RESID 38 (E): -2.086 -0.173 -0.064 0.896 1.008 -0.338 RESID 39 (S): -3.318 -0.071 0.923 -0.387 0.513 -0.260 RESID 40 (D): 2.470 0.028 2.055 0.506 -1.317 1.141 RESID 41 (T): -4.568 -0.405 1.406 1.135 0.779 -0.165 RESID 42 (E): 0.738 -0.131 -0.878 1.501 -1.290 0.705 RESID 43 (E): -1.846 0.165 -1.081 -2.237 0.549 -0.580 RESID 44 (R): 1.325 0.263 -0.492 -0.884 1.464 0.162 RESID 45 (G): 2.134 ----- -0.217 0.096 ----- 0.344 RESID 46 (F): -1.878 0.289 0.559 -0.707 -0.153 0.415 RESID 47 (L): 2.420 0.809 1.115 -0.503 0.311 -0.133 RESID 48 (E): 3.241 0.356 -0.585 -0.128 0.548 0.455 RESID 49 (K): 0.133 -0.139 -0.771 0.611 0.016 -0.251 RESID 50 (A): -1.141 0.123 1.176 0.088 0.244 0.061 RESID 51 (A): 0.247 0.226 1.315 -0.013 0.017 -0.095 RESID 52 (V): 1.875 -0.029 0.023 1.157 0.990 0.642 RESID 53 (K): 0.224 -0.184 -0.484 1.687 0.504 0.233 RESID 54 (K): 0.106 0.155 0.967 0.390 0.241 -0.255 RESID 55 (M): 2.975 0.246 -0.710 0.108 2.856 -0.148 RESID 56 (A): 0.043 0.129 -0.040 0.079 1.203 1.164 RESID 57 (K): -1.608 0.147 0.598 0.298 0.314 0.785 RESID 58 (A): 2.040 0.183 1.100 0.161 -0.501 0.149 RESID 59 (I): -1.087 -0.181 -0.612 -0.532 -0.177 -0.017 RESID 60 (M): 0.595 0.029 -0.172 -0.003 0.240 -0.303 RESID 61 (A): -2.245 0.059 -0.071 0.136 -0.353 -0.203 RESID 62 (D): -1.731 -0.055 -2.327 0.151 -0.682 -0.262 RESID 63 (P): ----- 0.052 1.958 0.137 -0.329 ----- RESID 64 (N): -0.113 -0.020 0.213 0.037 0.039 -0.543 RESID 65 (K): -1.187 0.142 -1.708 -1.592 0.543 0.663 RESID 66 (A): -2.636 -0.316 -2.393 0.802 0.386 -0.348 RESID 67 (D): -3.920 -0.170 -0.104 0.755 -0.033 -0.106 RESID 68 (E): -1.413 0.004 -0.190 -0.225 0.326 0.220 RESID 69 (V): 0.922 -0.084 -1.399 0.035 0.621 -0.914 RESID 70 (Y): 0.624 0.086 0.465 -3.795 -2.434 0.493 RESID 71 (K): -0.717 0.012 -0.451 0.532 0.472 0.029 RESID 72 (K): -0.395 0.111 1.410 0.505 -0.153 -0.433 RESID 73 (W): 1.593 0.020 -0.802 -1.789 0.898 0.297 RESID 74 (A): 2.594 0.201 2.892 0.216 -0.132 0.878 RESID 75 (D): 5.006 -0.016 0.343 0.730 -0.112 1.021 RESID 76 (K): 1.710 -0.143 -0.550 0.001 -1.562 -0.586 RESID 77 (G): 1.686 ----- 1.576 0.525 ----- 0.220 RESID 78 (Y): -2.785 0.405 3.544 -0.515 -3.033 -0.070 RESID 79 (T): 7.824 -0.368 -0.274 0.552 -0.480 0.693 RESID 80 (L): -3.077 0.194 1.165 0.053 -1.482 0.163 RESID 81 (T): 2.382 0.063 -0.062 -0.068 0.001 -0.034 RESID 82 (Q): 1.859 -0.219 0.525 0.688 1.005 -0.122 RESID 83 (M): -1.939 0.478 -0.055 -2.681 -3.232 0.182 RESID 84 (S): -1.196 -0.096 0.190 -0.430 0.447 0.252 RESID 85 (N): -2.632 0.138 -0.072 0.319 0.492 -0.320 RESID 86 (F): 0.756 0.207 0.727 -1.756 0.521 0.923 RESID 87 (L): -3.397 -0.002 -0.071 -0.357 -0.075 0.071 RESID 88 (K): -0.899 -0.104 0.588 2.124 1.379 -0.331 RESID 89 (S): -1.798 0.230 ----- 0.849 1.918 -0.050 RESID 90 (K): ----- 0.219 1.967 1.357 1.780 -0.421 RESID 91 (T): -0.239 -0.168 -1.453 0.155 -1.569 0.371 RESID 92 (A): 0.834 0.044 0.810 -0.434 -1.008 -0.034 RESID 93 (G): 4.348 ----- 3.555 0.415 ----- 0.956 RESID 94 (K): -3.406 -0.710 1.481 4.128 -0.784 -0.758 RESID 95 (Y): -5.697 0.772 0.487 -1.394 3.039 0.070 RESID 96 (D): 3.183 -0.122 -0.007 2.083 -1.673 -0.814 RESID 97 (R): -1.883 -0.021 1.477 1.137 0.043 0.256 RESID 98 (V): 0.198 -0.191 1.457 -0.698 0.350 -0.611 RESID 99 (Y): 1.694 -0.252 -1.074 0.998 -0.260 0.487 RESID 100 (N): -0.795 0.040 0.764 -0.586 -0.195 0.713 RESID 101 (G): -2.263 ----- 0.208 -0.133 ----- 0.217 RESID 102 (Y): 3.083 -0.247 -1.860 -0.312 -0.328 0.466 RESID 103 (V): 0.598 -0.077 0.489 -0.135 0.799 -0.173 RESID 104 (I): -1.497 0.053 0.122 -0.709 0.335 -0.343 RESID 105 (H): 1.647 -0.255 -1.113 0.462 0.874 -0.290 RESID 106 (L): -4.408 -0.376 -0.632 -1.623 0.407 -0.507 RESID 107 (D): 0.352 0.163 -1.381 -1.058 -0.257 -0.286 DATA CS_STAT_INFO N RMS: 2.370 ppm Count: 98 Average Difference: 0.252 +/- 2.369 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 109 Average Difference: 0.051 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.355 ppm Count: 101 Average Difference: -0.603 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 102 Average Difference: -0.285 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 95 Average Difference: 0.249 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 99 Average Difference: 0.024 +/- 0.458 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 4.730 -0.250 RESID 6 (S): C 174.995 174.995 174.185 0.810 RESID 6 (S): CA 58.675 58.675 57.757 0.918 RESID 6 (S): CB 63.822 63.822 63.748 0.074 RESID 7 (G): N 110.458 110.458 110.341 0.117 RESID 7 (G): C 173.853 173.853 174.367 -0.514 RESID 7 (G): CA 45.347 45.347 44.552 0.795 RESID 7 (G): H 8.394 8.394 8.475 -0.081 RESID 8 (N): N 119.020 119.020 120.479 -1.459 RESID 8 (N): HA 4.757 4.757 4.615 0.142 RESID 8 (N): C 175.389 175.389 175.415 -0.026 RESID 8 (N): CA 53.231 53.231 54.132 -0.901 RESID 8 (N): CB 38.959 38.959 38.766 0.193 RESID 8 (N): H 8.308 8.308 8.518 -0.210 RESID 9 (V): N 120.281 120.281 119.705 0.576 RESID 9 (V): HA 4.115 4.115 4.188 -0.073 RESID 9 (V): C 175.980 175.980 174.736 1.244 RESID 9 (V): CA 62.468 62.468 62.229 0.239 RESID 9 (V): CB 32.712 32.712 33.593 -0.881 RESID 9 (V): H 8.173 8.173 7.743 0.430 RESID 10 (D): N 123.840 123.840 126.200 -2.360 RESID 10 (D): HA 4.624 4.624 4.931 -0.307 RESID 10 (D): C 176.599 176.599 174.774 1.825 RESID 10 (D): CA 54.390 54.390 54.319 0.071 RESID 10 (D): CB 41.343 41.343 41.715 -0.372 RESID 10 (D): H 8.418 8.418 8.611 -0.193 RESID 11 (S): N 117.003 117.003 117.286 -0.283 RESID 11 (S): HA 4.395 4.395 4.749 -0.354 RESID 11 (S): C 174.834 174.834 173.009 1.825 RESID 11 (S): CA 58.886 58.886 58.246 0.640 RESID 11 (S): CB 63.740 63.740 63.736 0.004 RESID 11 (S): H 8.312 8.312 8.352 -0.040 RESID 12 (N): N 120.512 120.512 119.433 1.079 RESID 12 (N): HA 4.685 4.685 4.976 -0.291 RESID 12 (N): C 175.646 175.646 173.404 2.242 RESID 12 (N): CA 53.793 53.793 52.755 1.038 RESID 12 (N): CB 38.630 38.630 40.222 -1.592 RESID 12 (N): H 8.511 8.511 8.862 -0.351 RESID 13 (Q): N 120.057 120.057 119.344 0.713 RESID 13 (Q): HA 4.238 4.238 4.588 -0.350 RESID 13 (Q): C 175.988 175.988 174.263 1.725 RESID 13 (Q): CA 56.447 56.447 55.275 1.172 RESID 13 (Q): CB 29.137 29.137 30.474 -1.337 RESID 13 (Q): H 8.258 8.258 8.486 -0.228 RESID 14 (N): N 119.323 119.323 118.062 1.261 RESID 14 (N): HA 4.685 4.685 5.151 -0.466 RESID 14 (N): C 175.552 175.552 173.629 1.923 RESID 14 (N): CA 53.565 53.565 52.333 1.232 RESID 14 (N): CB 38.763 38.763 41.316 -2.553 RESID 14 (N): H 8.377 8.377 8.570 -0.193 RESID 15 (K): N 121.938 121.938 119.665 2.273 RESID 15 (K): HA 4.214 4.214 4.474 -0.260 RESID 15 (K): C 176.933 176.933 175.702 1.231 RESID 15 (K): CA 57.235 57.235 55.530 1.705 RESID 15 (K): CB 32.753 32.753 34.277 -1.524 RESID 15 (K): H 8.224 8.224 8.414 -0.190 RESID 16 (A): N 123.956 123.956 124.017 -0.061 RESID 16 (A): HA 4.274 4.274 4.242 0.032 RESID 16 (A): C 178.593 178.593 178.365 0.228 RESID 16 (A): CA 53.442 53.442 52.840 0.602 RESID 16 (A): CB 18.863 18.863 19.271 -0.408 RESID 16 (A): H 8.292 8.292 8.223 0.069 RESID 17 (S): N 114.462 114.462 116.813 -2.351 RESID 17 (S): HA 4.365 4.365 4.217 0.148 RESID 17 (S): C 175.370 175.370 174.829 0.541 RESID 17 (S): CA 59.077 59.077 60.407 -1.330 RESID 17 (S): CB 63.383 63.383 63.461 -0.078 RESID 17 (S): H 8.200 8.200 8.433 -0.233 RESID 18 (M): N 121.999 121.999 116.943 5.056 RESID 18 (M): HA 4.429 4.429 4.602 -0.173 RESID 18 (M): C 176.829 176.829 175.018 1.811 RESID 18 (M): CA 56.357 56.357 54.728 1.629 RESID 18 (M): CB 32.630 32.630 34.669 -2.038 RESID 18 (M): H 8.214 8.214 7.653 0.561 RESID 19 (L): N 122.083 122.083 123.499 -1.416 RESID 19 (L): HA 4.256 4.256 4.565 -0.309 RESID 19 (L): C 177.774 177.774 175.911 1.863 RESID 19 (L): CA 56.111 56.111 54.543 1.568 RESID 19 (L): CB 42.041 42.041 42.911 -0.870 RESID 19 (L): H 8.076 8.076 8.349 -0.273 RESID 20 (Q): N 120.123 120.123 125.549 -5.426 RESID 20 (Q): HA 4.207 4.207 4.518 -0.311 RESID 20 (Q): C 176.166 176.166 175.599 0.567 RESID 20 (Q): CA 56.409 56.409 55.034 1.375 RESID 20 (Q): CB 29.196 29.196 30.806 -1.610 RESID 20 (Q): H 8.174 8.174 8.397 -0.223 RESID 21 (A): N 124.216 124.216 125.205 -0.989 RESID 21 (A): HA 4.254 4.254 4.286 -0.032 RESID 21 (A): C 178.034 178.034 177.095 0.939 RESID 21 (A): CA 53.126 53.126 52.666 0.460 RESID 21 (A): CB 19.071 19.071 19.419 -0.348 RESID 21 (A): H 8.151 8.151 8.398 -0.247 RESID 22 (R): N 119.591 119.591 121.971 -2.380 RESID 22 (R): HA 4.308 4.308 4.409 -0.101 RESID 22 (R): C 176.750 176.750 174.205 2.545 RESID 22 (R): CA 56.427 56.427 55.800 0.627 RESID 22 (R): CB 30.616 30.616 31.803 -1.187 RESID 22 (R): H 8.147 8.147 8.533 -0.386 RESID 23 (L): N 122.553 122.553 123.325 -0.772 RESID 23 (L): HA 4.274 4.274 4.755 -0.481 RESID 23 (L): C 177.547 177.547 175.709 1.838 RESID 23 (L): CA 55.690 55.690 54.824 0.866 RESID 23 (L): CB 42.082 42.082 43.696 -1.614 RESID 23 (L): H 8.220 8.220 8.534 -0.314 RESID 24 (N): N 118.666 118.666 120.239 -1.573 RESID 24 (N): HA 4.673 4.673 4.801 -0.128 RESID 24 (N): C 175.246 175.246 174.832 0.414 RESID 24 (N): CA 53.565 53.565 52.604 0.961 RESID 24 (N): CB 38.836 38.836 38.981 -0.145 RESID 24 (N): H 8.351 8.351 8.468 -0.117 RESID 25 (D): N 120.897 120.897 122.801 -1.904 RESID 25 (D): HA 4.576 4.576 4.311 0.265 RESID 25 (D): C 176.732 176.732 175.525 1.207 RESID 25 (D): CA 54.706 54.706 54.986 -0.280 RESID 25 (D): CB 41.219 41.219 41.410 -0.191 RESID 25 (D): H 8.234 8.234 8.577 -0.343 RESID 26 (E): N 121.168 121.168 123.444 -2.276 RESID 26 (E): HA 4.214 4.214 4.264 -0.050 RESID 26 (E): C 176.857 176.857 176.203 0.654 RESID 26 (E): CA 57.247 57.247 56.150 1.097 RESID 26 (E): CB 29.959 29.959 30.431 -0.472 RESID 26 (E): H 8.368 8.368 8.305 0.063 RESID 27 (A): N 124.100 124.100 125.867 -1.767 RESID 27 (A): HA 4.317 4.317 4.166 0.151 RESID 27 (A): C 178.520 178.520 176.407 2.113 RESID 27 (A): CA 52.986 52.986 52.812 0.174 RESID 27 (A): CB 18.945 18.945 17.737 1.208 RESID 27 (A): H 8.289 8.289 8.637 -0.348 RESID 28 (G): N 107.844 107.844 106.275 1.569 RESID 28 (G): C 175.019 175.019 174.081 0.938 RESID 28 (G): CA 45.628 45.628 44.890 0.738 RESID 28 (G): H 8.315 8.315 8.436 -0.121 RESID 29 (G): N 108.754 108.754 109.972 -1.218 RESID 29 (G): C 174.659 174.659 173.246 1.413 RESID 29 (G): CA 45.487 45.487 44.482 1.005 RESID 29 (G): H 8.266 8.266 8.053 0.213 RESID 30 (T): N 114.068 114.068 112.380 1.688 RESID 30 (T): HA 4.301 4.301 4.489 -0.188 RESID 30 (T): C 174.789 174.789 173.238 1.551 RESID 30 (T): CA 62.327 62.327 61.570 0.757 RESID 30 (T): CB 69.553 69.553 70.785 -1.232 RESID 30 (T): H 8.111 8.111 8.086 0.025 RESID 31 (R): N 123.536 123.536 124.868 -1.332 RESID 31 (R): HA 4.299 4.299 4.551 -0.252 RESID 31 (R): C 176.125 176.125 175.854 0.271 RESID 31 (R): CA 56.462 56.462 55.129 1.333 RESID 31 (R): CB 30.657 30.657 31.781 -1.124 RESID 31 (R): H 8.343 8.343 8.445 -0.102 RESID 32 (L): N 122.865 122.865 125.474 -2.609 RESID 32 (L): HA 4.319 4.319 4.127 0.192 RESID 32 (L): C 177.036 177.036 176.405 0.631 RESID 32 (L): CA 55.233 55.233 55.422 -0.189 RESID 32 (L): CB 42.264 42.264 42.318 -0.054 RESID 32 (L): H 8.203 8.203 8.732 -0.529 RESID 33 (L): N 123.054 123.054 125.952 -2.898 RESID 33 (L): HA 4.336 4.336 4.654 -0.318 RESID 33 (L): C 177.022 177.022 176.546 0.476 RESID 33 (L): CA 55.069 55.069 54.265 0.804 RESID 33 (L): CB 42.288 42.288 42.819 -0.531 RESID 33 (L): H 8.150 8.150 8.143 0.007 RESID 34 (R): N 122.226 122.226 123.157 -0.931 RESID 34 (R): HA 4.337 4.337 4.653 -0.316 RESID 34 (R): C 175.950 175.950 174.587 1.363 RESID 34 (R): CA 55.918 55.918 55.762 0.156 RESID 34 (R): CB 30.781 30.781 31.947 -1.166 RESID 34 (R): H 8.248 8.248 8.499 -0.251 RESID 35 (V): N 121.294 121.294 125.468 -4.174 RESID 35 (V): HA 4.041 4.041 4.395 -0.354 RESID 35 (V): C 175.709 175.709 174.878 0.831 RESID 35 (V): CA 62.240 62.240 61.941 0.299 RESID 35 (V): CB 32.753 32.753 32.678 0.075 RESID 35 (V): H 8.107 8.107 8.436 -0.329 RESID 36 (H): N 123.522 123.522 123.187 0.335 RESID 36 (H): HA 4.598 4.598 4.823 -0.225 RESID 36 (H): C 174.825 174.825 173.954 0.871 RESID 36 (H): CA 56.111 56.111 56.088 0.023 RESID 36 (H): CB 30.944 30.944 29.686 1.258 RESID 36 (H): H 8.410 8.410 7.955 0.455 RESID 37 (H): HA 4.600 4.600 4.737 -0.137 RESID 37 (H): C 175.173 175.173 175.208 -0.035 RESID 37 (H): CA 56.217 56.217 57.223 -1.006 RESID 37 (H): CB 31.027 31.027 30.577 0.450 RESID 38 (E): N 122.826 122.826 119.651 3.175 RESID 38 (E): HA 4.255 4.255 4.639 -0.384 RESID 38 (E): C 176.483 176.483 175.421 1.062 RESID 38 (E): CA 56.919 56.919 55.834 1.085 RESID 38 (E): CB 30.328 30.328 31.848 -1.520 RESID 38 (E): H 8.569 8.569 8.357 0.212 RESID 39 (S): N 116.398 116.398 116.015 0.383 RESID 39 (S): HA 4.454 4.454 4.737 -0.283 RESID 39 (S): C 174.497 174.497 173.456 1.041 RESID 39 (S): CA 58.552 58.552 57.679 0.873 RESID 39 (S): CB 64.028 64.028 64.312 -0.284 RESID 39 (S): H 8.444 8.444 8.288 0.156 RESID 40 (D): N 122.831 122.831 124.510 -1.679 RESID 40 (D): HA 4.672 4.672 4.859 -0.187 RESID 40 (D): C 176.783 176.783 175.992 0.791 RESID 40 (D): CA 54.759 54.759 54.517 0.242 RESID 40 (D): CB 41.014 41.014 42.131 -1.117 RESID 40 (D): H 8.469 8.469 8.637 -0.168 RESID 41 (T): N 113.679 113.679 114.794 -1.115 RESID 41 (T): HA 4.181 4.181 4.434 -0.253 RESID 41 (T): C 175.314 175.314 174.739 0.575 RESID 41 (T): CA 62.819 62.819 61.627 1.192 RESID 41 (T): CB 69.576 69.576 68.609 0.967 RESID 41 (T): H 8.066 8.066 8.574 -0.508 RESID 42 (E): N 122.776 122.776 123.342 -0.566 RESID 42 (E): HA 4.208 4.208 4.562 -0.354 RESID 42 (E): C 177.129 177.129 176.007 1.122 RESID 42 (E): CA 57.322 57.322 56.165 1.157 RESID 42 (E): CB 30.000 30.000 30.875 -0.875 RESID 42 (E): H 8.343 8.343 8.011 0.332 RESID 43 (E): N 121.898 121.898 124.723 -2.825 RESID 43 (E): HA 4.211 4.211 4.316 -0.105 RESID 43 (E): C 177.313 177.313 177.229 0.084 RESID 43 (E): CA 57.453 57.453 57.846 -0.393 RESID 43 (E): CB 29.959 29.959 30.242 -0.283 RESID 43 (E): H 8.397 8.397 8.816 -0.419 RESID 44 (R): N 121.336 121.336 117.912 3.424 RESID 44 (R): HA 4.226 4.226 4.113 0.113 RESID 44 (R): C 178.048 178.048 175.932 2.116 RESID 44 (R): CA 57.779 57.779 56.850 0.929 RESID 44 (R): CB 30.366 30.366 28.638 1.728 RESID 44 (R): H 8.401 8.401 8.624 -0.223 RESID 45 (G): N 109.098 109.098 104.211 4.887 RESID 45 (G): C 175.522 175.522 175.426 0.096 RESID 45 (G): CA 46.400 46.400 45.096 1.304 RESID 45 (G): H 8.536 8.536 8.140 0.396 RESID 46 (F): N 121.592 121.592 122.885 -1.293 RESID 46 (F): HA 4.417 4.417 4.090 0.328 RESID 46 (F): C 177.561 177.561 176.328 1.233 RESID 46 (F): CA 60.080 60.080 61.741 -1.661 RESID 46 (F): CB 38.911 38.911 38.833 0.078 RESID 46 (F): H 8.071 8.071 8.439 -0.368 RESID 47 (L): N 121.344 121.344 119.050 2.294 RESID 47 (L): HA 4.042 4.042 3.691 0.351 RESID 47 (L): C 179.621 179.621 178.671 0.950 RESID 47 (L): CA 57.460 57.460 57.745 -0.285 RESID 47 (L): CB 41.637 41.637 41.207 0.430 RESID 47 (L): H 8.215 8.215 8.023 0.192 RESID 48 (E): N 121.986 121.986 120.299 1.687 RESID 48 (E): HA 3.988 3.988 3.733 0.255 RESID 48 (E): C 177.573 177.573 178.591 -1.018 RESID 48 (E): CA 59.307 59.307 59.829 -0.522 RESID 48 (E): CB 29.648 29.648 29.340 0.308 RESID 48 (E): H 8.225 8.225 8.537 -0.312 RESID 49 (K): N 118.759 118.759 118.618 0.141 RESID 49 (K): HA 3.243 3.243 3.752 -0.509 RESID 49 (K): C 177.659 177.659 178.412 -0.753 RESID 49 (K): CA 59.886 59.886 59.091 0.795 RESID 49 (K): CB 32.302 32.302 32.513 -0.211 RESID 49 (K): H 7.790 7.790 8.234 -0.444 RESID 50 (A): N 120.023 120.023 121.545 -1.522 RESID 50 (A): HA 3.959 3.959 3.677 0.282 RESID 50 (A): C 180.486 180.486 179.105 1.381 RESID 50 (A): CA 54.882 54.882 55.083 -0.201 RESID 50 (A): CB 17.877 17.877 17.941 -0.063 RESID 50 (A): H 7.798 7.798 7.240 0.558 RESID 51 (A): N 121.955 121.955 120.119 1.836 RESID 51 (A): HA 4.113 4.113 3.931 0.182 RESID 51 (A): C 180.762 180.762 179.100 1.662 RESID 51 (A): CA 55.111 55.111 55.547 -0.436 RESID 51 (A): CB 18.041 18.041 17.771 0.270 RESID 51 (A): H 7.809 7.809 7.943 -0.134 RESID 52 (V): N 120.415 120.415 118.182 2.233 RESID 52 (V): HA 3.650 3.650 3.611 0.039 RESID 52 (V): C 178.567 178.567 178.247 0.320 RESID 52 (V): CA 67.227 67.227 65.754 1.473 RESID 52 (V): CB 31.110 31.110 30.402 0.708 RESID 52 (V): H 7.944 7.944 7.683 0.261 RESID 53 (K): N 119.231 119.231 119.056 0.175 RESID 53 (K): HA 3.564 3.564 3.714 -0.150 RESID 53 (K): C 178.546 178.546 179.079 -0.533 RESID 53 (K): CA 60.720 60.720 58.920 1.800 RESID 53 (K): CB 32.251 32.251 31.717 0.534 RESID 53 (K): H 8.132 8.132 7.841 0.291 RESID 54 (K): N 119.514 119.514 119.510 0.004 RESID 54 (K): HA 3.993 3.993 3.879 0.114 RESID 54 (K): C 179.987 179.987 179.081 0.906 RESID 54 (K): CA 60.237 60.237 59.915 0.322 RESID 54 (K): CB 32.483 32.483 32.260 0.223 RESID 54 (K): H 7.956 7.956 8.279 -0.323 RESID 55 (M): N 119.732 119.732 117.282 2.450 RESID 55 (M): HA 4.251 4.251 4.094 0.157 RESID 55 (M): C 177.536 177.536 178.487 -0.951 RESID 55 (M): CA 58.396 58.396 58.151 0.244 RESID 55 (M): CB 34.228 34.228 31.840 2.388 RESID 55 (M): H 7.816 7.816 8.040 -0.224 RESID 56 (A): N 122.295 122.295 122.196 0.099 RESID 56 (A): HA 4.152 4.152 3.983 0.169 RESID 56 (A): C 179.615 179.615 179.545 0.070 RESID 56 (A): CA 55.338 55.338 55.513 -0.175 RESID 56 (A): CB 19.106 19.106 18.005 1.101 RESID 56 (A): H 8.724 8.724 7.846 0.878 RESID 57 (K): N 117.704 117.704 118.978 -1.274 RESID 57 (K): HA 4.084 4.084 3.967 0.117 RESID 57 (K): C 179.358 179.358 178.883 0.475 RESID 57 (K): CA 59.974 59.974 59.719 0.255 RESID 57 (K): CB 32.501 32.501 32.285 0.216 RESID 57 (K): H 8.444 8.444 7.858 0.586 RESID 58 (A): N 122.736 122.736 121.382 1.354 RESID 58 (A): HA 4.171 4.171 4.078 0.093 RESID 58 (A): C 180.708 180.708 179.776 0.932 RESID 58 (A): CA 55.111 55.111 54.852 0.259 RESID 58 (A): CB 17.548 17.548 18.140 -0.592 RESID 58 (A): H 7.701 7.701 7.449 0.252 RESID 59 (I): N 117.672 117.672 119.225 -1.553 RESID 59 (I): HA 3.673 3.673 3.963 -0.290 RESID 59 (I): C 177.728 177.728 178.487 -0.759 RESID 59 (I): CA 63.978 63.978 64.699 -0.721 RESID 59 (I): CB 37.813 37.813 37.969 -0.156 RESID 59 (I): H 7.547 7.547 7.559 -0.012 RESID 60 (M): N 117.653 117.653 117.269 0.384 RESID 60 (M): HA 4.098 4.098 3.956 0.142 RESID 60 (M): C 178.085 178.085 177.735 0.350 RESID 60 (M): CA 58.060 58.060 58.931 -0.871 RESID 60 (M): CB 32.178 32.178 32.432 -0.254 RESID 60 (M): H 7.718 7.718 8.305 -0.587 RESID 61 (A): N 118.874 118.874 119.493 -0.619 RESID 61 (A): HA 4.274 4.274 4.306 -0.032 RESID 61 (A): C 177.758 177.758 178.509 -0.751 RESID 61 (A): CA 53.442 53.442 52.830 0.612 RESID 61 (A): CB 19.068 19.068 19.370 -0.302 RESID 61 (A): H 7.513 7.513 7.424 0.089 RESID 62 (D): N 115.735 115.735 119.861 -4.126 RESID 62 (D): HA 4.933 4.933 5.160 -0.227 RESID 62 (D): C 172.960 172.960 174.988 -2.028 RESID 62 (D): CA 51.124 51.124 51.279 -0.155 RESID 62 (D): CB 41.384 41.384 41.438 -0.054 RESID 62 (D): H 7.615 7.615 7.999 -0.384 RESID 63 (P): HA 4.446 4.446 4.381 0.065 RESID 63 (P): C 179.157 179.157 178.158 0.999 RESID 63 (P): CA 64.399 64.399 64.908 -0.509 RESID 63 (P): CB 32.260 32.260 32.386 -0.126 RESID 64 (N): N 115.566 115.566 116.254 -0.688 RESID 64 (N): HA 4.552 4.552 4.361 0.191 RESID 64 (N): C 176.867 176.867 177.190 -0.323 RESID 64 (N): CA 55.321 55.321 56.066 -0.745 RESID 64 (N): CB 37.901 37.901 37.638 0.263 RESID 64 (N): H 8.094 8.094 8.725 -0.631 RESID 65 (K): N 118.691 118.691 118.799 -0.108 RESID 65 (K): HA 4.178 4.178 3.965 0.213 RESID 65 (K): C 175.844 175.844 178.053 -2.209 RESID 65 (K): CA 56.234 56.234 58.467 -2.233 RESID 65 (K): CB 32.877 32.877 31.840 1.037 RESID 65 (K): H 8.185 8.185 7.626 0.559 RESID 66 (A): N 120.147 120.147 122.266 -2.119 RESID 66 (A): HA 3.042 3.042 3.419 -0.377 RESID 66 (A): C 176.697 176.697 178.953 -2.256 RESID 66 (A): CA 55.812 55.812 55.280 0.532 RESID 66 (A): CB 18.234 18.234 17.690 0.544 RESID 66 (A): H 7.233 7.233 7.972 -0.739 RESID 67 (D): N 114.524 114.524 118.024 -3.500 RESID 67 (D): HA 4.173 4.173 4.456 -0.283 RESID 67 (D): C 178.071 178.071 178.625 -0.554 RESID 67 (D): CA 58.368 58.368 57.607 0.761 RESID 67 (D): CB 40.644 40.644 39.847 0.797 RESID 67 (D): H 8.114 8.114 8.139 -0.025 RESID 68 (E): N 117.486 117.486 119.856 -2.370 RESID 68 (E): HA 3.893 3.893 4.043 -0.150 RESID 68 (E): C 178.885 178.885 178.982 -0.097 RESID 68 (E): CA 58.745 58.745 58.914 -0.169 RESID 68 (E): CB 29.661 29.661 29.157 0.504 RESID 68 (E): H 7.846 7.846 7.474 0.372 RESID 69 (V): N 120.957 120.957 120.610 0.347 RESID 69 (V): HA 3.046 3.046 3.006 0.040 RESID 69 (V): C 176.618 176.618 177.755 -1.137 RESID 69 (V): CA 66.453 66.453 66.625 -0.172 RESID 69 (V): CB 31.039 31.039 30.876 0.163 RESID 69 (V): H 7.325 7.325 8.150 -0.825 RESID 70 (Y): N 117.638 117.638 117.375 0.263 RESID 70 (Y): HA 4.175 4.175 4.081 0.094 RESID 70 (Y): C 178.493 178.493 178.105 0.388 RESID 70 (Y): CA 57.481 57.481 60.791 -3.310 RESID 70 (Y): CB 33.863 33.863 37.104 -3.241 RESID 70 (Y): H 8.483 8.483 7.827 0.656 RESID 71 (K): N 117.283 117.283 118.501 -1.218 RESID 71 (K): HA 4.214 4.214 3.858 0.356 RESID 71 (K): C 178.790 178.790 179.054 -0.264 RESID 71 (K): CA 59.793 59.793 59.561 0.232 RESID 71 (K): CB 32.507 32.507 32.295 0.212 RESID 71 (K): H 7.754 7.754 7.626 0.128 RESID 72 (K): N 120.053 120.053 119.818 0.235 RESID 72 (K): HA 4.141 4.141 3.905 0.236 RESID 72 (K): C 180.399 180.399 179.173 1.226 RESID 72 (K): CA 59.728 59.728 59.467 0.262 RESID 72 (K): CB 32.014 32.014 32.114 -0.100 RESID 72 (K): H 7.386 7.386 8.005 -0.619 RESID 73 (W): N 121.910 121.910 119.618 2.292 RESID 73 (W): HA 4.513 4.513 4.415 0.098 RESID 73 (W): C 177.981 177.981 178.687 -0.706 RESID 73 (W): CA 57.915 57.915 59.297 -1.382 RESID 73 (W): CB 29.562 29.562 28.557 1.005 RESID 73 (W): H 8.659 8.659 8.159 0.500 RESID 74 (A): N 123.471 123.471 120.163 3.308 RESID 74 (A): HA 4.492 4.492 4.168 0.324 RESID 74 (A): C 182.881 182.881 179.805 3.076 RESID 74 (A): CA 55.349 55.349 55.184 0.165 RESID 74 (A): CB 18.392 18.392 18.263 0.129 RESID 74 (A): H 9.137 9.137 8.079 1.058 RESID 75 (D): N 121.896 121.896 117.871 4.025 RESID 75 (D): HA 4.464 4.464 4.458 0.006 RESID 75 (D): C 178.714 178.714 178.001 0.713 RESID 75 (D): CA 57.094 57.094 56.414 0.680 RESID 75 (D): CB 40.585 40.585 40.923 -0.339 RESID 75 (D): H 8.804 8.804 8.023 0.781 RESID 76 (K): N 118.966 118.966 117.652 1.314 RESID 76 (K): HA 4.029 4.029 4.023 0.006 RESID 76 (K): C 176.868 176.868 177.009 -0.141 RESID 76 (K): CA 56.497 56.497 56.662 -0.165 RESID 76 (K): CB 31.685 31.685 32.889 -1.204 RESID 76 (K): H 7.630 7.630 8.054 -0.424 RESID 77 (G): N 107.310 107.310 105.997 1.313 RESID 77 (G): C 175.407 175.407 173.778 1.629 RESID 77 (G): CA 45.189 45.189 44.684 0.505 RESID 77 (G): H 7.901 7.901 7.700 0.201 RESID 78 (Y): N 117.917 117.917 119.155 -1.238 RESID 78 (Y): HA 5.292 5.292 4.937 0.355 RESID 78 (Y): C 178.422 178.422 175.315 3.107 RESID 78 (Y): CA 55.545 55.545 55.758 -0.214 RESID 78 (Y): CB 36.781 36.781 40.706 -3.925 RESID 78 (Y): H 7.506 7.506 8.016 -0.510 RESID 79 (T): N 119.420 119.420 115.426 3.994 RESID 79 (T): HA 4.518 4.518 4.758 -0.240 RESID 79 (T): C 175.648 175.648 175.663 -0.015 RESID 79 (T): CA 60.027 60.027 59.715 0.312 RESID 79 (T): CB 71.622 71.622 70.495 1.127 RESID 79 (T): H 8.957 8.957 8.390 0.567 RESID 80 (L): N 119.655 119.655 123.698 -4.043 RESID 80 (L): HA 4.180 4.180 4.165 0.015 RESID 80 (L): C 180.085 180.085 178.788 1.297 RESID 80 (L): CA 58.913 58.913 58.621 0.292 RESID 80 (L): CB 39.653 39.653 41.893 -2.240 RESID 80 (L): H 9.005 9.005 8.911 0.094 RESID 81 (T): N 115.259 115.259 113.523 1.736 RESID 81 (T): HA 3.939 3.939 4.034 -0.095 RESID 81 (T): C 177.000 177.000 176.955 0.045 RESID 81 (T): CA 66.349 66.349 66.062 0.287 RESID 81 (T): CB 68.591 68.591 68.452 0.139 RESID 81 (T): H 8.135 8.135 7.935 0.200 RESID 82 (Q): N 121.304 121.304 120.071 1.233 RESID 82 (Q): HA 3.653 3.653 3.814 -0.161 RESID 82 (Q): C 178.354 178.354 178.136 0.218 RESID 82 (Q): CA 58.640 58.640 58.804 -0.164 RESID 82 (Q): CB 28.914 28.914 28.417 0.497 RESID 82 (Q): H 7.641 7.641 7.576 0.065 RESID 83 (M): N 117.464 117.464 119.390 -1.926 RESID 83 (M): HA 4.425 4.425 3.947 0.478 RESID 83 (M): C 177.906 177.906 177.898 0.008 RESID 83 (M): CA 55.462 55.462 57.991 -2.529 RESID 83 (M): CB 29.014 29.014 32.273 -3.259 RESID 83 (M): H 8.665 8.665 8.647 0.018 RESID 84 (S): N 114.879 114.879 115.359 -0.480 RESID 84 (S): HA 3.689 3.689 3.907 -0.218 RESID 84 (S): C 176.666 176.666 175.757 0.909 RESID 84 (S): CA 61.347 61.347 61.518 -0.171 RESID 84 (S): CB 62.356 62.356 62.623 -0.267 RESID 84 (S): H 8.607 8.607 8.025 0.582 RESID 85 (N): N 117.904 117.904 118.578 -0.674 RESID 85 (N): HA 4.415 4.415 4.356 0.059 RESID 85 (N): C 177.997 177.997 177.179 0.818 RESID 85 (N): CA 55.953 55.953 55.353 0.600 RESID 85 (N): CB 38.260 38.260 37.691 0.569 RESID 85 (N): H 7.204 7.204 7.398 -0.194 RESID 86 (F): N 118.316 118.316 117.794 0.522 RESID 86 (F): HA 4.428 4.428 4.332 0.096 RESID 86 (F): C 177.478 177.478 176.044 1.434 RESID 86 (F): CA 58.394 58.394 59.938 -1.544 RESID 86 (F): CB 38.835 38.835 39.197 -0.362 RESID 86 (F): H 8.367 8.367 7.336 1.031 RESID 87 (L): N 112.533 112.533 117.423 -4.890 RESID 87 (L): HA 4.100 4.100 4.239 -0.139 RESID 87 (L): C 176.474 176.474 176.018 0.456 RESID 87 (L): CA 54.549 54.549 53.559 0.991 RESID 87 (L): CB 41.371 41.371 41.053 0.318 RESID 87 (L): H 7.778 7.778 7.577 0.201 RESID 88 (K): N 119.798 119.798 121.896 -2.098 RESID 88 (K): HA 4.248 4.248 3.977 0.271 RESID 88 (K): C 176.594 176.594 176.952 -0.358 RESID 88 (K): CA 57.674 57.674 56.582 1.092 RESID 88 (K): CB 32.671 32.671 31.013 1.658 RESID 88 (K): H 7.328 7.328 7.778 -0.450 RESID 89 (S): N 117.937 117.937 121.086 -3.149 RESID 89 (S): HA 4.785 4.785 4.647 0.138 RESID 89 (S): CA 57.375 57.375 57.138 0.237 RESID 89 (S): CB 64.838 64.838 62.293 2.545 RESID 89 (S): H 8.197 8.197 8.623 -0.426 RESID 90 (K): HA 4.154 4.154 3.966 0.188 RESID 90 (K): C 177.472 177.472 176.375 1.097 RESID 90 (K): CA 58.394 58.394 58.395 -0.001 RESID 90 (K): CB 31.767 31.767 32.433 -0.666 RESID 90 (K): H 7.981 7.981 8.148 -0.167 RESID 91 (T): N 113.435 113.435 114.333 -0.898 RESID 91 (T): HA 4.342 4.342 4.295 0.047 RESID 91 (T): C 174.236 174.236 173.936 0.300 RESID 91 (T): CA 61.203 61.203 62.965 -1.762 RESID 91 (T): CB 69.254 69.254 69.910 -0.656 RESID 91 (T): H 7.942 7.942 7.615 0.327 RESID 92 (A): N 129.685 129.685 124.976 4.709 RESID 92 (A): HA 4.178 4.178 4.074 0.104 RESID 92 (A): C 178.710 178.710 177.725 0.985 RESID 92 (A): CA 53.583 53.583 52.547 1.036 RESID 92 (A): CB 18.081 18.081 17.281 0.800 RESID 92 (A): H 8.603 8.603 8.342 0.261 RESID 93 (G): N 109.919 109.919 110.780 -0.861 RESID 93 (G): C 176.310 176.310 173.582 2.728 RESID 93 (G): CA 45.505 45.505 45.535 -0.030 RESID 93 (G): H 8.823 8.823 8.168 0.655 RESID 94 (K): N 120.949 120.949 123.375 -2.426 RESID 94 (K): HA 3.792 3.792 4.240 -0.448 RESID 94 (K): C 177.630 177.630 176.180 1.450 RESID 94 (K): CA 59.606 59.606 56.409 3.197 RESID 94 (K): CB 33.246 33.246 33.576 -0.330 RESID 94 (K): H 7.501 7.501 8.376 -0.875 RESID 95 (Y): N 113.034 113.034 117.713 -4.679 RESID 95 (Y): HA 5.047 5.047 4.798 0.249 RESID 95 (Y): C 176.649 176.649 175.411 1.238 RESID 95 (Y): CA 56.936 56.936 56.800 0.136 RESID 95 (Y): CB 39.000 39.000 37.964 1.036 RESID 95 (Y): H 8.670 8.670 8.261 0.409 RESID 96 (D): N 123.097 123.097 121.810 1.287 RESID 96 (D): HA 4.329 4.329 4.567 -0.238 RESID 96 (D): C 178.087 178.087 178.224 -0.137 RESID 96 (D): CA 58.619 58.619 57.014 1.605 RESID 96 (D): CB 39.570 39.570 41.191 -1.621 RESID 96 (D): H 7.756 7.756 8.550 -0.794 RESID 97 (R): N 118.384 118.384 119.896 -1.512 RESID 97 (R): HA 4.262 4.262 4.128 0.134 RESID 97 (R): C 179.927 179.927 178.363 1.564 RESID 97 (R): CA 59.746 59.746 59.507 0.239 RESID 97 (R): CB 29.794 29.794 30.195 -0.401 RESID 97 (R): H 8.897 8.897 8.612 0.285 RESID 98 (V): N 119.642 119.642 117.693 1.949 RESID 98 (V): HA 3.938 3.938 4.133 -0.195 RESID 98 (V): C 179.630 179.630 179.069 0.561 RESID 98 (V): CA 65.804 65.804 65.512 0.292 RESID 98 (V): CB 32.054 32.054 31.400 0.654 RESID 98 (V): H 7.578 7.578 7.919 -0.341 RESID 99 (Y): N 122.432 122.432 121.869 0.563 RESID 99 (Y): HA 3.934 3.934 4.070 -0.136 RESID 99 (Y): C 176.400 176.400 177.716 -1.316 RESID 99 (Y): CA 62.906 62.906 62.146 0.760 RESID 99 (Y): CB 38.322 38.322 38.296 0.026 RESID 99 (Y): H 8.635 8.635 7.970 0.665 RESID 100 (N): N 117.211 117.211 117.193 0.018 RESID 100 (N): HA 4.286 4.286 4.215 0.071 RESID 100 (N): C 178.488 178.488 177.988 0.500 RESID 100 (N): CA 55.856 55.856 56.350 -0.494 RESID 100 (N): CB 37.849 37.849 37.800 0.049 RESID 100 (N): H 9.024 9.024 8.771 0.253 RESID 101 (G): N 105.413 105.413 107.366 -1.953 RESID 101 (G): C 175.833 175.833 175.589 0.244 RESID 101 (G): CA 47.032 47.032 47.089 -0.057 RESID 101 (G): H 7.908 7.908 7.906 0.002 RESID 102 (Y): N 126.373 126.373 123.124 3.249 RESID 102 (Y): HA 3.467 3.467 3.869 -0.402 RESID 102 (Y): C 176.016 176.016 177.688 -1.672 RESID 102 (Y): CA 59.553 59.553 59.649 -0.096 RESID 102 (Y): CB 37.890 37.890 38.400 -0.510 RESID 102 (Y): H 7.581 7.581 7.322 0.259 RESID 103 (V): N 117.870 117.870 118.771 -0.901 RESID 103 (V): HA 3.142 3.142 3.316 -0.174 RESID 103 (V): C 178.786 178.786 177.977 0.809 RESID 103 (V): CA 66.577 66.577 67.049 -0.472 RESID 103 (V): CB 31.747 31.747 30.912 0.835 RESID 103 (V): H 7.510 7.510 7.735 -0.225 RESID 104 (I): N 116.770 116.770 118.656 -1.886 RESID 104 (I): HA 3.692 3.692 3.825 -0.133 RESID 104 (I): C 178.703 178.703 178.303 0.400 RESID 104 (I): CA 63.837 63.837 64.872 -1.035 RESID 104 (I): CB 37.932 37.932 37.545 0.387 RESID 104 (I): H 7.056 7.056 7.421 -0.365 RESID 105 (H): N 121.324 121.324 119.095 2.229 RESID 105 (H): HA 3.952 3.952 4.225 -0.273 RESID 105 (H): C 176.974 176.974 177.065 -0.091 RESID 105 (H): CA 60.150 60.150 59.472 0.678 RESID 105 (H): CB 30.524 30.524 29.928 0.596 RESID 105 (H): H 7.864 7.864 7.326 0.538 RESID 106 (L): N 115.126 115.126 119.309 -4.183 RESID 106 (L): HA 3.835 3.835 4.405 -0.570 RESID 106 (L): C 177.315 177.315 178.450 -1.135 RESID 106 (L): CA 55.707 55.707 57.019 -1.312 RESID 106 (L): CB 42.041 42.041 41.273 0.768 RESID 106 (L): H 7.517 7.517 7.698 -0.181 RESID 107 (D): N 119.221 119.221 118.883 0.338 RESID 107 (D): HA 4.501 4.501 4.271 0.230 RESID 107 (D): C 175.224 175.224 177.192 -1.968 RESID 107 (D): CA 54.618 54.618 56.104 -1.486 RESID 107 (D): CB 40.765 40.765 40.799 -0.034 RESID 107 (D): H 7.512 7.512 8.124 -0.612 N HA C CA CB H RESID 7 (G): 0.117 ----- -0.514 0.795 ----- -0.081 RESID 8 (N): -1.459 0.142 -0.026 -0.901 0.193 -0.210 RESID 9 (V): 0.576 -0.073 1.244 0.239 -0.881 0.430 RESID 10 (D): -2.360 -0.307 1.825 0.071 -0.372 -0.193 RESID 11 (S): -0.283 -0.354 1.825 0.640 0.004 -0.040 RESID 12 (N): 1.079 -0.291 2.242 1.038 -1.592 -0.351 RESID 13 (Q): 0.713 -0.350 1.725 1.172 -1.337 -0.228 RESID 14 (N): 1.261 -0.466 1.923 1.232 -2.553 -0.193 RESID 15 (K): 2.273 -0.260 1.231 1.705 -1.524 -0.190 RESID 16 (A): -0.061 0.032 0.228 0.602 -0.408 0.069 RESID 17 (S): -2.351 0.148 0.541 -1.330 -0.078 -0.233 RESID 18 (M): 5.056 -0.173 1.811 1.629 -2.038 0.561 RESID 19 (L): -1.416 -0.309 1.863 1.568 -0.870 -0.273 RESID 20 (Q): -5.426 -0.311 0.567 1.375 -1.610 -0.223 RESID 21 (A): -0.989 -0.032 0.939 0.460 -0.348 -0.247 RESID 22 (R): -2.380 -0.101 2.545 0.627 -1.187 -0.386 RESID 23 (L): -0.772 -0.481 1.838 0.866 -1.614 -0.314 RESID 24 (N): -1.573 -0.128 0.414 0.961 -0.145 -0.117 RESID 25 (D): -1.904 0.265 1.207 -0.280 -0.191 -0.343 RESID 26 (E): -2.276 -0.050 0.654 1.097 -0.472 0.063 RESID 27 (A): -1.767 0.151 2.113 0.174 1.208 -0.348 RESID 28 (G): 1.569 ----- 0.938 0.738 ----- -0.121 RESID 29 (G): -1.218 ----- 1.413 1.005 ----- 0.213 RESID 30 (T): 1.688 -0.188 1.551 0.757 -1.232 0.025 RESID 31 (R): -1.332 -0.252 0.271 1.333 -1.124 -0.102 RESID 32 (L): -2.609 0.192 0.631 -0.189 -0.054 -0.529 RESID 33 (L): -2.898 -0.318 0.476 0.804 -0.531 0.007 RESID 34 (R): -0.931 -0.316 1.363 0.156 -1.166 -0.251 RESID 35 (V): -4.174 -0.354 0.831 0.299 0.075 -0.329 RESID 36 (H): 0.335 -0.225 0.871 0.023 1.258 0.455 RESID 37 (H): ----- -0.137 -0.035 -1.006 0.450 ----- RESID 38 (E): 3.175 -0.384 1.062 1.085 -1.520 0.212 RESID 39 (S): 0.383 -0.283 1.041 0.873 -0.284 0.156 RESID 40 (D): -1.679 -0.187 0.791 0.242 -1.117 -0.168 RESID 41 (T): -1.115 -0.253 0.575 1.192 0.967 -0.508 RESID 42 (E): -0.566 -0.354 1.122 1.157 -0.875 0.332 RESID 43 (E): -2.825 -0.105 0.084 -0.393 -0.283 -0.419 RESID 44 (R): 3.424 0.113 2.116 0.929 1.728 -0.223 RESID 45 (G): 4.887 ----- 0.096 1.304 ----- 0.396 RESID 46 (F): -1.293 0.328 1.233 -1.661 0.078 -0.368 RESID 47 (L): 2.294 0.351 0.950 -0.285 0.430 0.192 RESID 48 (E): 1.687 0.255 -1.018 -0.522 0.308 -0.312 RESID 49 (K): 0.141 -0.509 -0.753 0.795 -0.211 -0.444 RESID 50 (A): -1.522 0.282 1.381 -0.201 -0.063 0.558 RESID 51 (A): 1.836 0.182 1.662 -0.436 0.270 -0.134 RESID 52 (V): 2.233 0.039 0.320 1.473 0.708 0.261 RESID 53 (K): 0.175 -0.150 -0.533 1.800 0.534 0.291 RESID 54 (K): 0.004 0.114 0.906 0.322 0.223 -0.323 RESID 55 (M): 2.450 0.157 -0.951 0.244 2.388 -0.224 RESID 56 (A): 0.099 0.169 0.070 -0.175 1.101 0.878 RESID 57 (K): -1.274 0.117 0.475 0.255 0.216 0.586 RESID 58 (A): 1.354 0.093 0.932 0.259 -0.592 0.252 RESID 59 (I): -1.553 -0.290 -0.759 -0.721 -0.156 -0.012 RESID 60 (M): 0.384 0.142 0.350 -0.871 -0.254 -0.587 RESID 61 (A): -0.619 -0.032 -0.751 0.612 -0.302 0.089 RESID 62 (D): -4.126 -0.227 -2.028 -0.155 -0.054 -0.384 RESID 63 (P): ----- 0.065 0.999 -0.509 -0.126 ----- RESID 64 (N): -0.688 0.191 -0.323 -0.745 0.263 -0.631 RESID 65 (K): -0.108 0.213 -2.209 -2.233 1.037 0.559 RESID 66 (A): -2.119 -0.377 -2.256 0.532 0.544 -0.739 RESID 67 (D): -3.500 -0.283 -0.554 0.761 0.797 -0.025 RESID 68 (E): -2.370 -0.150 -0.097 -0.169 0.504 0.372 RESID 69 (V): 0.347 0.040 -1.137 -0.172 0.163 -0.825 RESID 70 (Y): 0.263 0.094 0.388 -3.310 -3.241 0.656 RESID 71 (K): -1.218 0.356 -0.264 0.232 0.212 0.128 RESID 72 (K): 0.235 0.236 1.226 0.262 -0.100 -0.619 RESID 73 (W): 2.292 0.098 -0.706 -1.382 1.005 0.500 RESID 74 (A): 3.308 0.324 3.076 0.165 0.129 1.058 RESID 75 (D): 4.025 0.006 0.713 0.680 -0.339 0.781 RESID 76 (K): 1.314 0.006 -0.141 -0.165 -1.204 -0.424 RESID 77 (G): 1.313 ----- 1.629 0.505 ----- 0.201 RESID 78 (Y): -1.238 0.355 3.107 -0.214 -3.925 -0.510 RESID 79 (T): 3.994 -0.240 -0.015 0.312 1.127 0.567 RESID 80 (L): -4.043 0.015 1.297 0.292 -2.240 0.094 RESID 81 (T): 1.736 -0.095 0.045 0.287 0.139 0.200 RESID 82 (Q): 1.233 -0.161 0.218 -0.164 0.497 0.065 RESID 83 (M): -1.926 0.478 0.008 -2.529 -3.259 0.018 RESID 84 (S): -0.480 -0.218 0.909 -0.171 -0.267 0.582 RESID 85 (N): -0.674 0.059 0.818 0.600 0.569 -0.194 RESID 86 (F): 0.522 0.096 1.434 -1.544 -0.362 1.031 RESID 87 (L): -4.890 -0.139 0.456 0.991 0.318 0.201 RESID 88 (K): -2.098 0.271 -0.358 1.092 1.658 -0.450 RESID 89 (S): -3.149 0.138 ----- 0.237 2.545 -0.426 RESID 90 (K): ----- 0.188 1.097 -0.001 -0.666 -0.167 RESID 91 (T): -0.898 0.047 0.300 -1.762 -0.656 0.327 RESID 92 (A): 4.709 0.104 0.985 1.036 0.800 0.261 RESID 93 (G): -0.861 ----- 2.728 -0.030 ----- 0.655 RESID 94 (K): -2.426 -0.448 1.450 3.197 -0.330 -0.875 RESID 95 (Y): -4.679 0.249 1.238 0.136 1.036 0.409 RESID 96 (D): 1.287 -0.238 -0.137 1.605 -1.621 -0.794 RESID 97 (R): -1.512 0.134 1.564 0.239 -0.401 0.285 RESID 98 (V): 1.949 -0.195 0.561 0.292 0.654 -0.341 RESID 99 (Y): 0.563 -0.136 -1.316 0.760 0.026 0.665 RESID 100 (N): 0.018 0.071 0.500 -0.494 0.049 0.253 RESID 101 (G): -1.953 ----- 0.244 -0.057 ----- 0.002 RESID 102 (Y): 3.249 -0.402 -1.672 -0.096 -0.510 0.259 RESID 103 (V): -0.901 -0.174 0.809 -0.472 0.835 -0.225 RESID 104 (I): -1.886 -0.133 0.400 -1.035 0.387 -0.365 RESID 105 (H): 2.229 -0.273 -0.091 0.678 0.596 0.538 RESID 106 (L): -4.183 -0.570 -1.135 -1.312 0.768 -0.181 RESID 107 (D): 0.338 0.230 -1.968 -1.486 -0.034 -0.612 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 98 Average Difference: 0.290 +/- 2.237 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 109 Average Difference: 0.019 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 101 Average Difference: -0.569 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 102 Average Difference: -0.201 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 95 Average Difference: 0.184 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 99 Average Difference: 0.011 +/- 0.421 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.108 -0.628 RESID 6 (S): C 174.995 174.995 172.903 2.092 RESID 6 (S): CA 58.675 58.675 57.365 1.310 RESID 6 (S): CB 63.822 63.822 63.626 0.196 RESID 7 (G): N 110.458 110.458 108.935 1.523 RESID 7 (G): C 173.853 173.853 172.899 0.954 RESID 7 (G): CA 45.347 45.347 45.352 -0.006 RESID 7 (G): H 8.394 8.394 8.578 -0.184 RESID 8 (N): N 119.020 119.020 116.242 2.778 RESID 8 (N): HA 4.757 4.757 4.738 0.019 RESID 8 (N): C 175.389 175.389 174.077 1.312 RESID 8 (N): CA 53.231 53.231 52.745 0.486 RESID 8 (N): CB 38.959 38.959 40.032 -1.073 RESID 8 (N): H 8.308 8.308 8.163 0.145 RESID 9 (V): N 120.281 120.281 120.728 -0.447 RESID 9 (V): HA 4.115 4.115 4.382 -0.267 RESID 9 (V): C 175.980 175.980 174.978 1.002 RESID 9 (V): CA 62.468 62.468 61.175 1.293 RESID 9 (V): CB 32.712 32.712 33.371 -0.659 RESID 9 (V): H 8.173 8.173 8.347 -0.174 RESID 10 (D): N 123.840 123.840 125.531 -1.691 RESID 10 (D): HA 4.624 4.624 4.910 -0.286 RESID 10 (D): C 176.599 176.599 175.042 1.557 RESID 10 (D): CA 54.390 54.390 53.572 0.818 RESID 10 (D): CB 41.343 41.343 42.584 -1.241 RESID 10 (D): H 8.418 8.418 8.497 -0.079 RESID 11 (S): N 117.003 117.003 114.702 2.301 RESID 11 (S): HA 4.395 4.395 4.714 -0.319 RESID 11 (S): C 174.834 174.834 173.424 1.410 RESID 11 (S): CA 58.886 58.886 57.563 1.323 RESID 11 (S): CB 63.740 63.740 64.818 -1.078 RESID 11 (S): H 8.312 8.312 8.401 -0.089 RESID 12 (N): N 120.512 120.512 118.857 1.655 RESID 12 (N): HA 4.685 4.685 5.021 -0.336 RESID 12 (N): C 175.646 175.646 173.583 2.063 RESID 12 (N): CA 53.793 53.793 52.803 0.989 RESID 12 (N): CB 38.630 38.630 40.605 -1.976 RESID 12 (N): H 8.511 8.511 8.829 -0.318 RESID 13 (Q): N 120.057 120.057 119.540 0.517 RESID 13 (Q): HA 4.238 4.238 4.782 -0.544 RESID 13 (Q): C 175.988 175.988 174.414 1.574 RESID 13 (Q): CA 56.447 56.447 55.081 1.365 RESID 13 (Q): CB 29.137 29.137 31.464 -2.327 RESID 13 (Q): H 8.258 8.258 8.755 -0.497 RESID 14 (N): N 119.323 119.323 117.729 1.594 RESID 14 (N): HA 4.685 4.685 4.805 -0.120 RESID 14 (N): C 175.552 175.552 174.040 1.512 RESID 14 (N): CA 53.565 53.565 52.475 1.090 RESID 14 (N): CB 38.763 38.763 40.615 -1.852 RESID 14 (N): H 8.377 8.377 8.269 0.108 RESID 15 (K): N 121.938 121.938 120.471 1.467 RESID 15 (K): HA 4.214 4.214 5.079 -0.865 RESID 15 (K): C 176.933 176.933 174.511 2.422 RESID 15 (K): CA 57.235 57.235 55.676 1.559 RESID 15 (K): CB 32.753 32.753 34.927 -2.174 RESID 15 (K): H 8.224 8.224 8.730 -0.506 RESID 16 (A): N 123.956 123.956 124.679 -0.723 RESID 16 (A): HA 4.274 4.274 4.706 -0.432 RESID 16 (A): C 178.593 178.593 175.784 2.809 RESID 16 (A): CA 53.442 53.442 51.378 2.064 RESID 16 (A): CB 18.863 18.863 20.731 -1.868 RESID 16 (A): H 8.292 8.292 8.275 0.017 RESID 17 (S): N 114.462 114.462 115.710 -1.248 RESID 17 (S): HA 4.365 4.365 4.604 -0.239 RESID 17 (S): C 175.370 175.370 174.308 1.062 RESID 17 (S): CA 59.077 59.077 57.507 1.570 RESID 17 (S): CB 63.383 63.383 63.194 0.189 RESID 17 (S): H 8.200 8.200 8.398 -0.198 RESID 18 (M): N 121.999 121.999 126.289 -4.290 RESID 18 (M): HA 4.429 4.429 4.388 0.041 RESID 18 (M): C 176.829 176.829 175.578 1.251 RESID 18 (M): CA 56.357 56.357 56.519 -0.162 RESID 18 (M): CB 32.630 32.630 33.250 -0.620 RESID 18 (M): H 8.214 8.214 8.800 -0.586 RESID 19 (L): N 122.083 122.083 123.674 -1.591 RESID 19 (L): HA 4.256 4.256 4.639 -0.383 RESID 19 (L): C 177.774 177.774 175.507 2.267 RESID 19 (L): CA 56.111 56.111 54.758 1.353 RESID 19 (L): CB 42.041 42.041 44.354 -2.313 RESID 19 (L): H 8.076 8.076 8.386 -0.310 RESID 20 (Q): N 120.123 120.123 122.127 -2.004 RESID 20 (Q): HA 4.207 4.207 5.084 -0.877 RESID 20 (Q): C 176.166 176.166 173.788 2.378 RESID 20 (Q): CA 56.409 56.409 54.918 1.491 RESID 20 (Q): CB 29.196 29.196 30.951 -1.755 RESID 20 (Q): H 8.174 8.174 8.685 -0.511 RESID 21 (A): N 124.216 124.216 123.041 1.175 RESID 21 (A): HA 4.254 4.254 4.823 -0.569 RESID 21 (A): C 178.034 178.034 175.934 2.100 RESID 21 (A): CA 53.126 53.126 51.729 1.397 RESID 21 (A): CB 19.071 19.071 20.758 -1.687 RESID 21 (A): H 8.151 8.151 8.430 -0.279 RESID 22 (R): N 119.591 119.591 119.692 -0.101 RESID 22 (R): HA 4.308 4.308 4.778 -0.470 RESID 22 (R): C 176.750 176.750 174.822 1.928 RESID 22 (R): CA 56.427 56.427 55.806 0.621 RESID 22 (R): CB 30.616 30.616 31.177 -0.561 RESID 22 (R): H 8.147 8.147 8.449 -0.302 RESID 23 (L): N 122.553 122.553 120.386 2.167 RESID 23 (L): HA 4.274 4.274 4.934 -0.660 RESID 23 (L): C 177.547 177.547 175.097 2.450 RESID 23 (L): CA 55.690 55.690 54.136 1.554 RESID 23 (L): CB 42.082 42.082 43.653 -1.571 RESID 23 (L): H 8.220 8.220 8.211 0.009 RESID 24 (N): N 118.666 118.666 115.821 2.845 RESID 24 (N): HA 4.673 4.673 5.335 -0.662 RESID 24 (N): C 175.246 175.246 172.988 2.258 RESID 24 (N): CA 53.565 53.565 52.441 1.123 RESID 24 (N): CB 38.836 38.836 40.696 -1.860 RESID 24 (N): H 8.351 8.351 9.146 -0.795 RESID 25 (D): N 120.897 120.897 119.090 1.807 RESID 25 (D): HA 4.576 4.576 4.867 -0.291 RESID 25 (D): C 176.732 176.732 175.118 1.614 RESID 25 (D): CA 54.706 54.706 53.857 0.849 RESID 25 (D): CB 41.219 41.219 42.275 -1.056 RESID 25 (D): H 8.234 8.234 8.504 -0.270 RESID 26 (E): N 121.168 121.168 119.073 2.095 RESID 26 (E): HA 4.214 4.214 4.371 -0.157 RESID 26 (E): C 176.857 176.857 175.996 0.861 RESID 26 (E): CA 57.247 57.247 55.496 1.751 RESID 26 (E): CB 29.959 29.959 31.305 -1.346 RESID 26 (E): H 8.368 8.368 8.463 -0.095 RESID 27 (A): N 124.100 124.100 122.810 1.290 RESID 27 (A): HA 4.317 4.317 4.150 0.167 RESID 27 (A): C 178.520 178.520 177.492 1.028 RESID 27 (A): CA 52.986 52.986 52.346 0.640 RESID 27 (A): CB 18.945 18.945 17.855 1.090 RESID 27 (A): H 8.289 8.289 8.531 -0.242 RESID 28 (G): N 107.844 107.844 107.901 -0.057 RESID 28 (G): C 175.019 175.019 174.355 0.664 RESID 28 (G): CA 45.628 45.628 44.918 0.710 RESID 28 (G): H 8.315 8.315 8.430 -0.115 RESID 29 (G): N 108.754 108.754 106.604 2.150 RESID 29 (G): C 174.659 174.659 173.225 1.434 RESID 29 (G): CA 45.487 45.487 45.038 0.448 RESID 29 (G): H 8.266 8.266 8.766 -0.500 RESID 30 (T): N 114.068 114.068 113.884 0.184 RESID 30 (T): HA 4.301 4.301 4.561 -0.260 RESID 30 (T): C 174.789 174.789 173.745 1.044 RESID 30 (T): CA 62.327 62.327 61.869 0.458 RESID 30 (T): CB 69.553 69.553 70.172 -0.619 RESID 30 (T): H 8.111 8.111 8.167 -0.056 RESID 31 (R): N 123.536 123.536 122.963 0.573 RESID 31 (R): HA 4.299 4.299 4.773 -0.474 RESID 31 (R): C 176.125 176.125 175.473 0.652 RESID 31 (R): CA 56.462 56.462 55.544 0.918 RESID 31 (R): CB 30.657 30.657 31.970 -1.313 RESID 31 (R): H 8.343 8.343 8.389 -0.046 RESID 32 (L): N 122.865 122.865 123.129 -0.264 RESID 32 (L): HA 4.319 4.319 4.658 -0.339 RESID 32 (L): C 177.036 177.036 177.767 -0.731 RESID 32 (L): CA 55.233 55.233 54.080 1.153 RESID 32 (L): CB 42.264 42.264 42.720 -0.456 RESID 32 (L): H 8.203 8.203 8.408 -0.205 RESID 33 (L): N 123.054 123.054 122.182 0.872 RESID 33 (L): HA 4.336 4.336 4.496 -0.160 RESID 33 (L): C 177.022 177.022 176.403 0.619 RESID 33 (L): CA 55.069 55.069 54.790 0.279 RESID 33 (L): CB 42.288 42.288 42.723 -0.435 RESID 33 (L): H 8.150 8.150 8.324 -0.174 RESID 34 (R): N 122.226 122.226 120.254 1.972 RESID 34 (R): HA 4.337 4.337 4.641 -0.304 RESID 34 (R): C 175.950 175.950 175.050 0.900 RESID 34 (R): CA 55.918 55.918 55.215 0.703 RESID 34 (R): CB 30.781 30.781 30.472 0.309 RESID 34 (R): H 8.248 8.248 8.393 -0.145 RESID 35 (V): N 121.294 121.294 122.505 -1.211 RESID 35 (V): HA 4.041 4.041 3.820 0.221 RESID 35 (V): C 175.709 175.709 175.396 0.313 RESID 35 (V): CA 62.240 62.240 62.452 -0.212 RESID 35 (V): CB 32.753 32.753 32.068 0.685 RESID 35 (V): H 8.107 8.107 8.428 -0.321 RESID 36 (H): N 123.522 123.522 122.362 1.160 RESID 36 (H): HA 4.598 4.598 4.953 -0.355 RESID 36 (H): C 174.825 174.825 174.720 0.105 RESID 36 (H): CA 56.111 56.111 54.546 1.565 RESID 36 (H): CB 30.944 30.944 31.431 -0.487 RESID 36 (H): H 8.410 8.410 7.687 0.723 RESID 37 (H): HA 4.600 4.600 4.727 -0.127 RESID 37 (H): C 175.173 175.173 174.746 0.427 RESID 37 (H): CA 56.217 56.217 55.446 0.771 RESID 37 (H): CB 31.027 31.027 30.241 0.786 RESID 38 (E): N 122.826 122.826 125.766 -2.940 RESID 38 (E): HA 4.255 4.255 4.513 -0.258 RESID 38 (E): C 176.483 176.483 175.917 0.566 RESID 38 (E): CA 56.919 56.919 56.074 0.845 RESID 38 (E): CB 30.328 30.328 30.682 -0.354 RESID 38 (E): H 8.569 8.569 8.663 -0.094 RESID 39 (S): N 116.398 116.398 119.534 -3.136 RESID 39 (S): HA 4.454 4.454 4.736 -0.282 RESID 39 (S): C 174.497 174.497 173.895 0.602 RESID 39 (S): CA 58.552 58.552 57.596 0.956 RESID 39 (S): CB 64.028 64.028 64.898 -0.870 RESID 39 (S): H 8.444 8.444 8.465 -0.021 RESID 40 (D): N 122.831 122.831 122.441 0.390 RESID 40 (D): HA 4.672 4.672 4.891 -0.219 RESID 40 (D): C 176.783 176.783 175.249 1.534 RESID 40 (D): CA 54.759 54.759 54.448 0.311 RESID 40 (D): CB 41.014 41.014 43.145 -2.131 RESID 40 (D): H 8.469 8.469 8.621 -0.152 RESID 41 (T): N 113.679 113.679 114.124 -0.445 RESID 41 (T): HA 4.181 4.181 4.308 -0.127 RESID 41 (T): C 175.314 175.314 173.270 2.044 RESID 41 (T): CA 62.819 62.819 62.199 0.620 RESID 41 (T): CB 69.576 69.576 69.545 0.031 RESID 41 (T): H 8.066 8.066 8.222 -0.156 RESID 42 (E): N 122.776 122.776 126.732 -3.956 RESID 42 (E): HA 4.208 4.208 4.665 -0.457 RESID 42 (E): C 177.129 177.129 175.854 1.275 RESID 42 (E): CA 57.322 57.322 56.367 0.955 RESID 42 (E): CB 30.000 30.000 30.815 -0.815 RESID 42 (E): H 8.343 8.343 8.750 -0.407 RESID 43 (E): N 121.898 121.898 123.676 -1.778 RESID 43 (E): HA 4.211 4.211 4.331 -0.120 RESID 43 (E): C 177.313 177.313 176.303 1.010 RESID 43 (E): CA 57.453 57.453 56.879 0.574 RESID 43 (E): CB 29.959 29.959 30.327 -0.368 RESID 43 (E): H 8.397 8.397 8.875 -0.478 RESID 44 (R): N 121.336 121.336 120.112 1.224 RESID 44 (R): HA 4.226 4.226 3.998 0.228 RESID 44 (R): C 178.048 178.048 176.117 1.931 RESID 44 (R): CA 57.779 57.779 56.989 0.790 RESID 44 (R): CB 30.366 30.366 28.179 2.187 RESID 44 (R): H 8.401 8.401 8.508 -0.107 RESID 45 (G): N 109.098 109.098 106.252 2.846 RESID 45 (G): C 175.522 175.522 175.346 0.176 RESID 45 (G): CA 46.400 46.400 44.883 1.517 RESID 45 (G): H 8.536 8.536 8.230 0.306 RESID 46 (F): N 121.592 121.592 122.985 -1.393 RESID 46 (F): HA 4.417 4.417 3.970 0.447 RESID 46 (F): C 177.561 177.561 176.316 1.245 RESID 46 (F): CA 60.080 60.080 62.340 -2.260 RESID 46 (F): CB 38.911 38.911 38.862 0.049 RESID 46 (F): H 8.071 8.071 8.363 -0.292 RESID 47 (L): N 121.344 121.344 118.749 2.595 RESID 47 (L): HA 4.042 4.042 3.702 0.340 RESID 47 (L): C 179.621 179.621 178.896 0.725 RESID 47 (L): CA 57.460 57.460 58.105 -0.645 RESID 47 (L): CB 41.637 41.637 41.640 -0.003 RESID 47 (L): H 8.215 8.215 8.338 -0.123 RESID 48 (E): N 121.986 121.986 119.019 2.967 RESID 48 (E): HA 3.988 3.988 3.630 0.358 RESID 48 (E): C 177.573 177.573 178.159 -0.586 RESID 48 (E): CA 59.307 59.307 59.448 -0.141 RESID 48 (E): CB 29.648 29.648 29.060 0.588 RESID 48 (E): H 8.225 8.225 8.277 -0.052 RESID 49 (K): N 118.759 118.759 117.912 0.847 RESID 49 (K): HA 3.243 3.243 3.393 -0.150 RESID 49 (K): C 177.659 177.659 178.442 -0.783 RESID 49 (K): CA 59.886 59.886 59.349 0.538 RESID 49 (K): CB 32.302 32.302 32.173 0.129 RESID 49 (K): H 7.790 7.790 8.068 -0.278 RESID 50 (A): N 120.023 120.023 121.140 -1.117 RESID 50 (A): HA 3.959 3.959 3.899 0.060 RESID 50 (A): C 180.486 180.486 179.301 1.185 RESID 50 (A): CA 54.882 54.882 54.810 0.072 RESID 50 (A): CB 17.877 17.877 17.740 0.137 RESID 50 (A): H 7.798 7.798 7.909 -0.111 RESID 51 (A): N 121.955 121.955 121.724 0.231 RESID 51 (A): HA 4.113 4.113 3.951 0.162 RESID 51 (A): C 180.762 180.762 179.555 1.207 RESID 51 (A): CA 55.111 55.111 55.076 0.035 RESID 51 (A): CB 18.041 18.041 18.023 0.018 RESID 51 (A): H 7.809 7.809 7.606 0.203 RESID 52 (V): N 120.415 120.415 118.108 2.307 RESID 52 (V): HA 3.650 3.650 3.545 0.105 RESID 52 (V): C 178.567 178.567 178.445 0.122 RESID 52 (V): CA 67.227 67.227 67.016 0.211 RESID 52 (V): CB 31.110 31.110 30.650 0.460 RESID 52 (V): H 7.944 7.944 7.955 -0.011 RESID 53 (K): N 119.231 119.231 119.400 -0.169 RESID 53 (K): HA 3.564 3.564 3.730 -0.166 RESID 53 (K): C 178.546 178.546 178.790 -0.244 RESID 53 (K): CA 60.720 60.720 59.287 1.433 RESID 53 (K): CB 32.251 32.251 31.908 0.343 RESID 53 (K): H 8.132 8.132 7.904 0.228 RESID 54 (K): N 119.514 119.514 119.451 0.063 RESID 54 (K): HA 3.993 3.993 3.834 0.159 RESID 54 (K): C 179.987 179.987 179.198 0.789 RESID 54 (K): CA 60.237 60.237 59.781 0.456 RESID 54 (K): CB 32.483 32.483 32.197 0.286 RESID 54 (K): H 7.956 7.956 8.260 -0.304 RESID 55 (M): N 119.732 119.732 117.006 2.726 RESID 55 (M): HA 4.251 4.251 4.080 0.171 RESID 55 (M): C 177.536 177.536 178.330 -0.794 RESID 55 (M): CA 58.396 58.396 58.320 0.076 RESID 55 (M): CB 34.228 34.228 31.573 2.655 RESID 55 (M): H 7.816 7.816 7.889 -0.073 RESID 56 (A): N 122.295 122.295 122.497 -0.202 RESID 56 (A): HA 4.152 4.152 4.047 0.105 RESID 56 (A): C 179.615 179.615 179.845 -0.230 RESID 56 (A): CA 55.338 55.338 55.339 -0.001 RESID 56 (A): CB 19.106 19.106 17.887 1.219 RESID 56 (A): H 8.724 8.724 7.598 1.126 RESID 57 (K): N 117.704 117.704 119.414 -1.710 RESID 57 (K): HA 4.084 4.084 3.998 0.086 RESID 57 (K): C 179.358 179.358 178.812 0.546 RESID 57 (K): CA 59.974 59.974 59.722 0.252 RESID 57 (K): CB 32.501 32.501 32.308 0.193 RESID 57 (K): H 8.444 8.444 8.032 0.412 RESID 58 (A): N 122.736 122.736 120.107 2.629 RESID 58 (A): HA 4.171 4.171 3.984 0.187 RESID 58 (A): C 180.708 180.708 179.561 1.147 RESID 58 (A): CA 55.111 55.111 55.040 0.071 RESID 58 (A): CB 17.548 17.548 18.318 -0.770 RESID 58 (A): H 7.701 7.701 7.469 0.232 RESID 59 (I): N 117.672 117.672 118.816 -1.144 RESID 59 (I): HA 3.673 3.673 4.088 -0.415 RESID 59 (I): C 177.728 177.728 178.146 -0.418 RESID 59 (I): CA 63.978 63.978 64.271 -0.293 RESID 59 (I): CB 37.813 37.813 38.161 -0.348 RESID 59 (I): H 7.547 7.547 7.811 -0.264 RESID 60 (M): N 117.653 117.653 116.830 0.823 RESID 60 (M): HA 4.098 4.098 4.076 0.022 RESID 60 (M): C 178.085 178.085 177.682 0.403 RESID 60 (M): CA 58.060 58.060 58.042 0.018 RESID 60 (M): CB 32.178 32.178 32.091 0.087 RESID 60 (M): H 7.718 7.718 8.228 -0.510 RESID 61 (A): N 118.874 118.874 120.870 -1.996 RESID 61 (A): HA 4.274 4.274 4.333 -0.059 RESID 61 (A): C 177.758 177.758 177.811 -0.053 RESID 61 (A): CA 53.442 53.442 52.890 0.552 RESID 61 (A): CB 19.068 19.068 19.972 -0.904 RESID 61 (A): H 7.513 7.513 7.624 -0.111 RESID 62 (D): N 115.735 115.735 119.050 -3.315 RESID 62 (D): HA 4.933 4.933 5.040 -0.107 RESID 62 (D): C 172.960 172.960 174.609 -1.649 RESID 62 (D): CA 51.124 51.124 51.410 -0.286 RESID 62 (D): CB 41.384 41.384 41.517 -0.133 RESID 62 (D): H 7.615 7.615 7.973 -0.358 RESID 63 (P): HA 4.446 4.446 4.374 0.072 RESID 63 (P): C 179.157 179.157 178.004 1.153 RESID 63 (P): CA 64.399 64.399 65.383 -0.984 RESID 63 (P): CB 32.260 32.260 32.399 -0.139 RESID 64 (N): N 115.566 115.566 115.758 -0.192 RESID 64 (N): HA 4.552 4.552 4.512 0.040 RESID 64 (N): C 176.867 176.867 177.569 -0.702 RESID 64 (N): CA 55.321 55.321 55.914 -0.593 RESID 64 (N): CB 37.901 37.901 37.479 0.422 RESID 64 (N): H 8.094 8.094 8.734 -0.640 RESID 65 (K): N 118.691 118.691 118.864 -0.173 RESID 65 (K): HA 4.178 4.178 4.003 0.175 RESID 65 (K): C 175.844 175.844 177.850 -2.006 RESID 65 (K): CA 56.234 56.234 58.636 -2.401 RESID 65 (K): CB 32.877 32.877 31.919 0.958 RESID 65 (K): H 8.185 8.185 7.389 0.796 RESID 66 (A): N 120.147 120.147 122.524 -2.377 RESID 66 (A): HA 3.042 3.042 3.424 -0.382 RESID 66 (A): C 176.697 176.697 178.963 -2.266 RESID 66 (A): CA 55.812 55.812 55.206 0.606 RESID 66 (A): CB 18.234 18.234 17.602 0.632 RESID 66 (A): H 7.233 7.233 7.845 -0.612 RESID 67 (D): N 114.524 114.524 118.249 -3.725 RESID 67 (D): HA 4.173 4.173 4.376 -0.203 RESID 67 (D): C 178.071 178.071 178.169 -0.098 RESID 67 (D): CA 58.368 58.368 57.025 1.343 RESID 67 (D): CB 40.644 40.644 39.540 1.104 RESID 67 (D): H 8.114 8.114 7.866 0.248 RESID 68 (E): N 117.486 117.486 121.247 -3.761 RESID 68 (E): HA 3.893 3.893 3.923 -0.030 RESID 68 (E): C 178.885 178.885 179.043 -0.158 RESID 68 (E): CA 58.745 58.745 59.109 -0.364 RESID 68 (E): CB 29.661 29.661 29.586 0.075 RESID 68 (E): H 7.846 7.846 7.415 0.431 RESID 69 (V): N 120.957 120.957 119.405 1.552 RESID 69 (V): HA 3.046 3.046 3.165 -0.119 RESID 69 (V): C 176.618 176.618 178.112 -1.494 RESID 69 (V): CA 66.453 66.453 67.037 -0.584 RESID 69 (V): CB 31.039 31.039 30.664 0.375 RESID 69 (V): H 7.325 7.325 8.341 -1.016 RESID 70 (Y): N 117.638 117.638 117.287 0.351 RESID 70 (Y): HA 4.175 4.175 4.001 0.174 RESID 70 (Y): C 178.493 178.493 177.999 0.494 RESID 70 (Y): CA 57.481 57.481 61.409 -3.928 RESID 70 (Y): CB 33.863 33.863 36.740 -2.877 RESID 70 (Y): H 8.483 8.483 8.329 0.154 RESID 71 (K): N 117.283 117.283 117.730 -0.447 RESID 71 (K): HA 4.214 4.214 3.897 0.317 RESID 71 (K): C 178.790 178.790 179.062 -0.272 RESID 71 (K): CA 59.793 59.793 58.938 0.855 RESID 71 (K): CB 32.507 32.507 31.527 0.980 RESID 71 (K): H 7.754 7.754 7.767 -0.013 RESID 72 (K): N 120.053 120.053 120.865 -0.812 RESID 72 (K): HA 4.141 4.141 4.011 0.130 RESID 72 (K): C 180.399 180.399 179.066 1.333 RESID 72 (K): CA 59.728 59.728 59.534 0.194 RESID 72 (K): CB 32.014 32.014 31.941 0.073 RESID 72 (K): H 7.386 7.386 7.802 -0.416 RESID 73 (W): N 121.910 121.910 119.813 2.097 RESID 73 (W): HA 4.513 4.513 4.427 0.086 RESID 73 (W): C 177.981 177.981 178.696 -0.715 RESID 73 (W): CA 57.915 57.915 59.528 -1.613 RESID 73 (W): CB 29.562 29.562 28.173 1.389 RESID 73 (W): H 8.659 8.659 7.866 0.793 RESID 74 (A): N 123.471 123.471 120.879 2.592 RESID 74 (A): HA 4.492 4.492 4.306 0.186 RESID 74 (A): C 182.881 182.881 179.950 2.931 RESID 74 (A): CA 55.349 55.349 55.102 0.247 RESID 74 (A): CB 18.392 18.392 18.584 -0.192 RESID 74 (A): H 9.137 9.137 8.048 1.089 RESID 75 (D): N 121.896 121.896 117.625 4.271 RESID 75 (D): HA 4.464 4.464 4.451 0.013 RESID 75 (D): C 178.714 178.714 178.544 0.170 RESID 75 (D): CA 57.094 57.094 56.979 0.115 RESID 75 (D): CB 40.585 40.585 41.125 -0.540 RESID 75 (D): H 8.804 8.804 7.802 1.002 RESID 76 (K): N 118.966 118.966 116.862 2.104 RESID 76 (K): HA 4.029 4.029 4.039 -0.010 RESID 76 (K): C 176.868 176.868 177.750 -0.882 RESID 76 (K): CA 56.497 56.497 57.018 -0.521 RESID 76 (K): CB 31.685 31.685 32.855 -1.170 RESID 76 (K): H 7.630 7.630 8.077 -0.447 RESID 77 (G): N 107.310 107.310 105.294 2.016 RESID 77 (G): C 175.407 175.407 173.897 1.510 RESID 77 (G): CA 45.189 45.189 44.716 0.473 RESID 77 (G): H 7.901 7.901 7.795 0.106 RESID 78 (Y): N 117.917 117.917 119.346 -1.429 RESID 78 (Y): HA 5.292 5.292 4.890 0.402 RESID 78 (Y): C 178.422 178.422 175.396 3.026 RESID 78 (Y): CA 55.545 55.545 57.087 -1.542 RESID 78 (Y): CB 36.781 36.781 40.618 -3.837 RESID 78 (Y): H 7.506 7.506 7.322 0.184 RESID 79 (T): N 119.420 119.420 113.086 6.334 RESID 79 (T): HA 4.518 4.518 4.782 -0.264 RESID 79 (T): C 175.648 175.648 175.836 -0.188 RESID 79 (T): CA 60.027 60.027 60.123 -0.096 RESID 79 (T): CB 71.622 71.622 70.677 0.945 RESID 79 (T): H 8.957 8.957 8.447 0.510 RESID 80 (L): N 119.655 119.655 126.127 -6.472 RESID 80 (L): HA 4.180 4.180 4.082 0.098 RESID 80 (L): C 180.085 180.085 178.949 1.136 RESID 80 (L): CA 58.913 58.913 58.375 0.538 RESID 80 (L): CB 39.653 39.653 41.672 -2.019 RESID 80 (L): H 9.005 9.005 8.798 0.207 RESID 81 (T): N 115.259 115.259 113.471 1.788 RESID 81 (T): HA 3.939 3.939 3.828 0.111 RESID 81 (T): C 177.000 177.000 177.012 -0.012 RESID 81 (T): CA 66.349 66.349 66.050 0.299 RESID 81 (T): CB 68.591 68.591 68.028 0.563 RESID 81 (T): H 8.135 8.135 7.769 0.366 RESID 82 (Q): N 121.304 121.304 119.620 1.684 RESID 82 (Q): HA 3.653 3.653 3.683 -0.030 RESID 82 (Q): C 178.354 178.354 177.670 0.684 RESID 82 (Q): CA 58.640 58.640 57.425 1.216 RESID 82 (Q): CB 28.914 28.914 28.151 0.763 RESID 82 (Q): H 7.641 7.641 7.770 -0.129 RESID 83 (M): N 117.464 117.464 120.173 -2.709 RESID 83 (M): HA 4.425 4.425 3.871 0.554 RESID 83 (M): C 177.906 177.906 178.124 -0.218 RESID 83 (M): CA 55.462 55.462 58.019 -2.557 RESID 83 (M): CB 29.014 29.014 32.064 -3.050 RESID 83 (M): H 8.665 8.665 8.459 0.206 RESID 84 (S): N 114.879 114.879 115.328 -0.449 RESID 84 (S): HA 3.689 3.689 3.692 -0.003 RESID 84 (S): C 176.666 176.666 176.249 0.417 RESID 84 (S): CA 61.347 61.347 61.516 -0.169 RESID 84 (S): CB 62.356 62.356 62.267 0.089 RESID 84 (S): H 8.607 8.607 8.021 0.586 RESID 85 (N): N 117.904 117.904 118.933 -1.029 RESID 85 (N): HA 4.415 4.415 4.210 0.205 RESID 85 (N): C 177.997 177.997 176.807 1.190 RESID 85 (N): CA 55.953 55.953 55.826 0.127 RESID 85 (N): CB 38.260 38.260 38.166 0.094 RESID 85 (N): H 7.204 7.204 7.561 -0.357 RESID 86 (F): N 118.316 118.316 116.128 2.188 RESID 86 (F): HA 4.428 4.428 4.318 0.110 RESID 86 (F): C 177.478 177.478 177.104 0.374 RESID 86 (F): CA 58.394 58.394 59.005 -0.611 RESID 86 (F): CB 38.835 38.835 38.475 0.360 RESID 86 (F): H 8.367 8.367 7.214 1.153 RESID 87 (L): N 112.533 112.533 118.342 -5.809 RESID 87 (L): HA 4.100 4.100 3.781 0.319 RESID 87 (L): C 176.474 176.474 176.725 -0.251 RESID 87 (L): CA 54.549 54.549 56.264 -1.715 RESID 87 (L): CB 41.371 41.371 41.857 -0.486 RESID 87 (L): H 7.778 7.778 7.805 -0.027 RESID 88 (K): N 119.798 119.798 118.249 1.549 RESID 88 (K): HA 4.248 4.248 4.243 0.005 RESID 88 (K): C 176.594 176.594 176.618 -0.024 RESID 88 (K): CA 57.674 57.674 56.436 1.238 RESID 88 (K): CB 32.671 32.671 31.761 0.911 RESID 88 (K): H 7.328 7.328 8.117 -0.789 RESID 89 (S): N 117.937 117.937 122.767 -4.830 RESID 89 (S): HA 4.785 4.785 4.485 0.300 RESID 89 (S): CA 57.375 57.375 56.286 1.089 RESID 89 (S): CB 64.838 64.838 62.091 2.747 RESID 89 (S): H 8.197 8.197 8.676 -0.479 RESID 90 (K): HA 4.154 4.154 3.935 0.219 RESID 90 (K): C 177.472 177.472 175.432 2.040 RESID 90 (K): CA 58.394 58.394 57.561 0.833 RESID 90 (K): CB 31.767 31.767 30.118 1.649 RESID 90 (K): H 7.981 7.981 7.663 0.318 RESID 91 (T): N 113.435 113.435 113.774 -0.339 RESID 91 (T): HA 4.342 4.342 4.436 -0.094 RESID 91 (T): C 174.236 174.236 174.394 -0.158 RESID 91 (T): CA 61.203 61.203 61.692 -0.489 RESID 91 (T): CB 69.254 69.254 70.753 -1.499 RESID 91 (T): H 7.942 7.942 7.698 0.244 RESID 92 (A): N 129.685 129.685 125.869 3.816 RESID 92 (A): HA 4.178 4.178 4.243 -0.065 RESID 92 (A): C 178.710 178.710 177.480 1.230 RESID 92 (A): CA 53.583 53.583 52.384 1.199 RESID 92 (A): CB 18.081 18.081 17.519 0.562 RESID 92 (A): H 8.603 8.603 8.697 -0.094 RESID 93 (G): N 109.919 109.919 111.304 -1.385 RESID 93 (G): C 176.310 176.310 173.084 3.226 RESID 93 (G): CA 45.505 45.505 44.952 0.553 RESID 93 (G): H 8.823 8.823 8.141 0.682 RESID 94 (K): N 120.949 120.949 123.250 -2.301 RESID 94 (K): HA 3.792 3.792 4.434 -0.642 RESID 94 (K): C 177.630 177.630 176.176 1.454 RESID 94 (K): CA 59.606 59.606 55.325 4.281 RESID 94 (K): CB 33.246 33.246 34.560 -1.314 RESID 94 (K): H 7.501 7.501 8.098 -0.597 RESID 95 (Y): N 113.034 113.034 119.897 -6.863 RESID 95 (Y): HA 5.047 5.047 4.188 0.859 RESID 95 (Y): C 176.649 176.649 175.913 0.736 RESID 95 (Y): CA 56.936 56.936 58.569 -1.633 RESID 95 (Y): CB 39.000 39.000 36.148 2.852 RESID 95 (Y): H 8.670 8.670 8.892 -0.222 RESID 96 (D): N 123.097 123.097 119.722 3.375 RESID 96 (D): HA 4.329 4.329 4.379 -0.050 RESID 96 (D): C 178.087 178.087 178.132 -0.045 RESID 96 (D): CA 58.619 58.619 57.022 1.597 RESID 96 (D): CB 39.570 39.570 40.868 -1.298 RESID 96 (D): H 7.756 7.756 8.603 -0.847 RESID 97 (R): N 118.384 118.384 119.698 -1.314 RESID 97 (R): HA 4.262 4.262 4.237 0.025 RESID 97 (R): C 179.927 179.927 178.254 1.673 RESID 97 (R): CA 59.746 59.746 59.340 0.406 RESID 97 (R): CB 29.794 29.794 30.017 -0.223 RESID 97 (R): H 8.897 8.897 8.442 0.455 RESID 98 (V): N 119.642 119.642 119.139 0.503 RESID 98 (V): HA 3.938 3.938 3.985 -0.047 RESID 98 (V): C 179.630 179.630 178.535 1.095 RESID 98 (V): CA 65.804 65.804 65.697 0.107 RESID 98 (V): CB 32.054 32.054 31.345 0.709 RESID 98 (V): H 7.578 7.578 8.178 -0.600 RESID 99 (Y): N 122.432 122.432 120.275 2.157 RESID 99 (Y): HA 3.934 3.934 4.119 -0.185 RESID 99 (Y): C 176.400 176.400 177.366 -0.966 RESID 99 (Y): CA 62.906 62.906 61.968 0.938 RESID 99 (Y): CB 38.322 38.322 38.370 -0.048 RESID 99 (Y): H 8.635 8.635 8.199 0.436 RESID 100 (N): N 117.211 117.211 117.587 -0.376 RESID 100 (N): HA 4.286 4.286 4.031 0.255 RESID 100 (N): C 178.488 178.488 177.786 0.702 RESID 100 (N): CA 55.856 55.856 56.180 -0.324 RESID 100 (N): CB 37.849 37.849 37.679 0.170 RESID 100 (N): H 9.024 9.024 7.928 1.096 RESID 101 (G): N 105.413 105.413 108.676 -3.263 RESID 101 (G): C 175.833 175.833 175.647 0.186 RESID 101 (G): CA 47.032 47.032 47.106 -0.074 RESID 101 (G): H 7.908 7.908 7.994 -0.086 RESID 102 (Y): N 126.373 126.373 123.262 3.111 RESID 102 (Y): HA 3.467 3.467 3.815 -0.348 RESID 102 (Y): C 176.016 176.016 177.909 -1.893 RESID 102 (Y): CA 59.553 59.553 60.268 -0.715 RESID 102 (Y): CB 37.890 37.890 38.523 -0.633 RESID 102 (Y): H 7.581 7.581 7.439 0.142 RESID 103 (V): N 117.870 117.870 118.492 -0.622 RESID 103 (V): HA 3.142 3.142 3.330 -0.188 RESID 103 (V): C 178.786 178.786 178.159 0.627 RESID 103 (V): CA 66.577 66.577 66.720 -0.143 RESID 103 (V): CB 31.747 31.747 30.673 1.074 RESID 103 (V): H 7.510 7.510 8.024 -0.514 RESID 104 (I): N 116.770 116.770 118.619 -1.849 RESID 104 (I): HA 3.692 3.692 3.539 0.153 RESID 104 (I): C 178.703 178.703 177.493 1.210 RESID 104 (I): CA 63.837 63.837 65.229 -1.392 RESID 104 (I): CB 37.932 37.932 37.623 0.309 RESID 104 (I): H 7.056 7.056 7.478 -0.422 RESID 105 (H): N 121.324 121.324 119.091 2.233 RESID 105 (H): HA 3.952 3.952 4.200 -0.248 RESID 105 (H): C 176.974 176.974 176.971 0.003 RESID 105 (H): CA 60.150 60.150 59.504 0.646 RESID 105 (H): CB 30.524 30.524 29.856 0.668 RESID 105 (H): H 7.864 7.864 7.578 0.286 RESID 106 (L): N 115.126 115.126 118.522 -3.396 RESID 106 (L): HA 3.835 3.835 4.473 -0.638 RESID 106 (L): C 177.315 177.315 178.028 -0.713 RESID 106 (L): CA 55.707 55.707 56.367 -0.660 RESID 106 (L): CB 42.041 42.041 42.388 -0.347 RESID 106 (L): H 7.517 7.517 7.885 -0.368 RESID 107 (D): N 119.221 119.221 120.649 -1.428 RESID 107 (D): HA 4.501 4.501 4.298 0.203 RESID 107 (D): C 175.224 175.224 177.013 -1.789 RESID 107 (D): CA 54.618 54.618 56.086 -1.468 RESID 107 (D): CB 40.765 40.765 41.203 -0.438 RESID 107 (D): H 7.512 7.512 7.680 -0.168 N HA C CA CB H RESID 7 (G): 1.523 ----- 0.954 -0.006 ----- -0.184 RESID 8 (N): 2.778 0.019 1.312 0.486 -1.073 0.145 RESID 9 (V): -0.447 -0.267 1.002 1.293 -0.659 -0.174 RESID 10 (D): -1.691 -0.286 1.557 0.818 -1.241 -0.079 RESID 11 (S): 2.301 -0.319 1.410 1.323 -1.078 -0.089 RESID 12 (N): 1.655 -0.336 2.063 0.989 -1.976 -0.318 RESID 13 (Q): 0.517 -0.544 1.574 1.365 -2.327 -0.497 RESID 14 (N): 1.594 -0.120 1.512 1.090 -1.852 0.108 RESID 15 (K): 1.467 -0.865 2.422 1.559 -2.174 -0.506 RESID 16 (A): -0.723 -0.432 2.809 2.064 -1.868 0.017 RESID 17 (S): -1.248 -0.239 1.062 1.570 0.189 -0.198 RESID 18 (M): -4.290 0.041 1.251 -0.162 -0.620 -0.586 RESID 19 (L): -1.591 -0.383 2.267 1.353 -2.313 -0.310 RESID 20 (Q): -2.004 -0.877 2.378 1.491 -1.755 -0.511 RESID 21 (A): 1.175 -0.569 2.100 1.397 -1.687 -0.279 RESID 22 (R): -0.101 -0.470 1.928 0.621 -0.561 -0.302 RESID 23 (L): 2.167 -0.660 2.450 1.554 -1.571 0.009 RESID 24 (N): 2.845 -0.662 2.258 1.123 -1.860 -0.795 RESID 25 (D): 1.807 -0.291 1.614 0.849 -1.056 -0.270 RESID 26 (E): 2.095 -0.157 0.861 1.751 -1.346 -0.095 RESID 27 (A): 1.290 0.167 1.028 0.640 1.090 -0.242 RESID 28 (G): -0.057 ----- 0.664 0.710 ----- -0.115 RESID 29 (G): 2.150 ----- 1.434 0.448 ----- -0.500 RESID 30 (T): 0.184 -0.260 1.044 0.458 -0.619 -0.056 RESID 31 (R): 0.573 -0.474 0.652 0.918 -1.313 -0.046 RESID 32 (L): -0.264 -0.339 -0.731 1.153 -0.456 -0.205 RESID 33 (L): 0.872 -0.160 0.619 0.279 -0.435 -0.174 RESID 34 (R): 1.972 -0.304 0.900 0.703 0.309 -0.145 RESID 35 (V): -1.211 0.221 0.313 -0.212 0.685 -0.321 RESID 36 (H): 1.160 -0.355 0.105 1.565 -0.487 0.723 RESID 37 (H): ----- -0.127 0.427 0.771 0.786 ----- RESID 38 (E): -2.940 -0.258 0.566 0.845 -0.354 -0.094 RESID 39 (S): -3.136 -0.282 0.602 0.956 -0.870 -0.021 RESID 40 (D): 0.390 -0.219 1.534 0.311 -2.131 -0.152 RESID 41 (T): -0.445 -0.127 2.044 0.620 0.031 -0.156 RESID 42 (E): -3.956 -0.457 1.275 0.955 -0.815 -0.407 RESID 43 (E): -1.778 -0.120 1.010 0.574 -0.368 -0.478 RESID 44 (R): 1.224 0.228 1.931 0.790 2.187 -0.107 RESID 45 (G): 2.846 ----- 0.176 1.517 ----- 0.306 RESID 46 (F): -1.393 0.447 1.245 -2.260 0.049 -0.292 RESID 47 (L): 2.595 0.340 0.725 -0.645 -0.003 -0.123 RESID 48 (E): 2.967 0.358 -0.586 -0.141 0.588 -0.052 RESID 49 (K): 0.847 -0.150 -0.783 0.538 0.129 -0.278 RESID 50 (A): -1.117 0.060 1.185 0.072 0.137 -0.111 RESID 51 (A): 0.231 0.162 1.207 0.035 0.018 0.203 RESID 52 (V): 2.307 0.105 0.122 0.211 0.460 -0.011 RESID 53 (K): -0.169 -0.166 -0.244 1.433 0.343 0.228 RESID 54 (K): 0.063 0.159 0.789 0.456 0.286 -0.304 RESID 55 (M): 2.726 0.171 -0.794 0.076 2.655 -0.073 RESID 56 (A): -0.202 0.105 -0.230 -0.001 1.219 1.126 RESID 57 (K): -1.710 0.086 0.546 0.252 0.193 0.412 RESID 58 (A): 2.629 0.187 1.147 0.071 -0.770 0.232 RESID 59 (I): -1.144 -0.415 -0.418 -0.293 -0.348 -0.264 RESID 60 (M): 0.823 0.022 0.403 0.018 0.087 -0.510 RESID 61 (A): -1.996 -0.059 -0.053 0.552 -0.904 -0.111 RESID 62 (D): -3.315 -0.107 -1.649 -0.286 -0.133 -0.358 RESID 63 (P): ----- 0.072 1.153 -0.984 -0.139 ----- RESID 64 (N): -0.192 0.040 -0.702 -0.593 0.422 -0.640 RESID 65 (K): -0.173 0.175 -2.006 -2.401 0.958 0.796 RESID 66 (A): -2.377 -0.382 -2.266 0.606 0.632 -0.612 RESID 67 (D): -3.725 -0.203 -0.098 1.343 1.104 0.248 RESID 68 (E): -3.761 -0.030 -0.158 -0.364 0.075 0.431 RESID 69 (V): 1.552 -0.119 -1.494 -0.584 0.375 -1.016 RESID 70 (Y): 0.351 0.174 0.494 -3.928 -2.877 0.154 RESID 71 (K): -0.447 0.317 -0.272 0.855 0.980 -0.013 RESID 72 (K): -0.812 0.130 1.333 0.194 0.073 -0.416 RESID 73 (W): 2.097 0.086 -0.715 -1.613 1.389 0.793 RESID 74 (A): 2.592 0.186 2.931 0.247 -0.192 1.089 RESID 75 (D): 4.271 0.013 0.170 0.115 -0.540 1.002 RESID 76 (K): 2.104 -0.010 -0.882 -0.521 -1.170 -0.447 RESID 77 (G): 2.016 ----- 1.510 0.473 ----- 0.106 RESID 78 (Y): -1.429 0.402 3.026 -1.542 -3.837 0.184 RESID 79 (T): 6.334 -0.264 -0.188 -0.096 0.945 0.510 RESID 80 (L): -6.472 0.098 1.136 0.538 -2.019 0.207 RESID 81 (T): 1.788 0.111 -0.012 0.299 0.563 0.366 RESID 82 (Q): 1.684 -0.030 0.684 1.216 0.763 -0.129 RESID 83 (M): -2.709 0.554 -0.218 -2.557 -3.050 0.206 RESID 84 (S): -0.449 -0.003 0.417 -0.169 0.089 0.586 RESID 85 (N): -1.029 0.205 1.190 0.127 0.094 -0.357 RESID 86 (F): 2.188 0.110 0.374 -0.611 0.360 1.153 RESID 87 (L): -5.809 0.319 -0.251 -1.715 -0.486 -0.027 RESID 88 (K): 1.549 0.005 -0.024 1.238 0.911 -0.789 RESID 89 (S): -4.830 0.300 ----- 1.089 2.747 -0.479 RESID 90 (K): ----- 0.219 2.040 0.833 1.649 0.318 RESID 91 (T): -0.339 -0.094 -0.158 -0.489 -1.499 0.244 RESID 92 (A): 3.816 -0.065 1.230 1.199 0.562 -0.094 RESID 93 (G): -1.385 ----- 3.226 0.553 ----- 0.682 RESID 94 (K): -2.301 -0.642 1.454 4.281 -1.314 -0.597 RESID 95 (Y): -6.863 0.859 0.736 -1.633 2.852 -0.222 RESID 96 (D): 3.375 -0.050 -0.045 1.597 -1.298 -0.847 RESID 97 (R): -1.314 0.025 1.673 0.406 -0.223 0.455 RESID 98 (V): 0.503 -0.047 1.095 0.107 0.709 -0.600 RESID 99 (Y): 2.157 -0.185 -0.966 0.938 -0.048 0.436 RESID 100 (N): -0.376 0.255 0.702 -0.324 0.170 1.096 RESID 101 (G): -3.263 ----- 0.186 -0.074 ----- -0.086 RESID 102 (Y): 3.111 -0.348 -1.893 -0.715 -0.633 0.142 RESID 103 (V): -0.622 -0.188 0.627 -0.143 1.074 -0.514 RESID 104 (I): -1.849 0.153 1.210 -1.392 0.309 -0.422 RESID 105 (H): 2.233 -0.248 0.003 0.646 0.668 0.286 RESID 106 (L): -3.396 -0.638 -0.713 -0.660 -0.347 -0.368 RESID 107 (D): -1.428 0.203 -1.789 -1.468 -0.438 -0.168 DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 98 Average Difference: 0.008 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 109 Average Difference: 0.052 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.326 ppm Count: 101 Average Difference: -0.681 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 102 Average Difference: -0.316 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 95 Average Difference: 0.263 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 99 Average Difference: 0.048 +/- 0.447 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 6 (S): HA 4.480 4.480 5.091 -0.611 RESID 6 (S): C 174.995 174.995 173.181 1.814 RESID 6 (S): CA 58.675 58.675 58.228 0.447 RESID 6 (S): CB 63.822 63.822 64.991 -1.169 RESID 7 (G): N 110.458 110.458 111.666 -1.208 RESID 7 (G): C 173.853 173.853 172.622 1.231 RESID 7 (G): CA 45.347 45.347 45.502 -0.155 RESID 7 (G): H 8.394 8.394 8.822 -0.428 RESID 8 (N): N 119.020 119.020 117.016 2.004 RESID 8 (N): HA 4.757 4.757 4.753 0.004 RESID 8 (N): C 175.389 175.389 173.655 1.734 RESID 8 (N): CA 53.231 53.231 51.982 1.249 RESID 8 (N): CB 38.959 38.959 39.472 -0.513 RESID 8 (N): H 8.308 8.308 8.236 0.072 RESID 9 (V): N 120.281 120.281 120.840 -0.559 RESID 9 (V): HA 4.115 4.115 3.946 0.169 RESID 9 (V): C 175.980 175.980 175.697 0.283 RESID 9 (V): CA 62.468 62.468 63.569 -1.101 RESID 9 (V): CB 32.712 32.712 31.362 1.350 RESID 9 (V): H 8.173 8.173 8.420 -0.247 RESID 10 (D): N 123.840 123.840 127.210 -3.370 RESID 10 (D): HA 4.624 4.624 4.554 0.070 RESID 10 (D): C 176.599 176.599 176.485 0.114 RESID 10 (D): CA 54.390 54.390 54.761 -0.371 RESID 10 (D): CB 41.343 41.343 41.123 0.220 RESID 10 (D): H 8.418 8.418 8.843 -0.425 RESID 11 (S): N 117.003 117.003 115.799 1.204 RESID 11 (S): HA 4.395 4.395 4.238 0.157 RESID 11 (S): C 174.834 174.834 174.087 0.747 RESID 11 (S): CA 58.886 58.886 58.868 0.018 RESID 11 (S): CB 63.740 63.740 63.705 0.035 RESID 11 (S): H 8.312 8.312 8.267 0.045 RESID 12 (N): N 120.512 120.512 120.431 0.081 RESID 12 (N): HA 4.685 4.685 5.005 -0.320 RESID 12 (N): C 175.646 175.646 173.778 1.868 RESID 12 (N): CA 53.793 53.793 51.896 1.897 RESID 12 (N): CB 38.630 38.630 39.579 -0.949 RESID 12 (N): H 8.511 8.511 8.663 -0.152 RESID 13 (Q): N 120.057 120.057 119.195 0.862 RESID 13 (Q): HA 4.238 4.238 4.293 -0.055 RESID 13 (Q): C 175.988 175.988 174.974 1.014 RESID 13 (Q): CA 56.447 56.447 55.959 0.488 RESID 13 (Q): CB 29.137 29.137 29.718 -0.581 RESID 13 (Q): H 8.258 8.258 8.500 -0.242 RESID 14 (N): N 119.323 119.323 119.098 0.225 RESID 14 (N): HA 4.685 4.685 4.757 -0.072 RESID 14 (N): C 175.552 175.552 174.683 0.869 RESID 14 (N): CA 53.565 53.565 52.539 1.026 RESID 14 (N): CB 38.763 38.763 39.479 -0.716 RESID 14 (N): H 8.377 8.377 8.389 -0.012 RESID 15 (K): N 121.938 121.938 119.557 2.381 RESID 15 (K): HA 4.214 4.214 4.547 -0.333 RESID 15 (K): C 176.933 176.933 174.124 2.809 RESID 15 (K): CA 57.235 57.235 55.859 1.376 RESID 15 (K): CB 32.753 32.753 33.831 -1.078 RESID 15 (K): H 8.224 8.224 8.545 -0.321 RESID 16 (A): N 123.956 123.956 122.899 1.057 RESID 16 (A): HA 4.274 4.274 4.619 -0.345 RESID 16 (A): C 178.593 178.593 177.747 0.846 RESID 16 (A): CA 53.442 53.442 51.542 1.900 RESID 16 (A): CB 18.863 18.863 20.222 -1.359 RESID 16 (A): H 8.292 8.292 8.299 -0.007 RESID 17 (S): N 114.462 114.462 117.110 -2.648 RESID 17 (S): HA 4.365 4.365 4.569 -0.204 RESID 17 (S): C 175.370 175.370 174.601 0.769 RESID 17 (S): CA 59.077 59.077 57.475 1.602 RESID 17 (S): CB 63.383 63.383 63.183 0.200 RESID 17 (S): H 8.200 8.200 8.559 -0.359 RESID 18 (M): N 121.999 121.999 123.171 -1.172 RESID 18 (M): HA 4.429 4.429 4.369 0.060 RESID 18 (M): C 176.829 176.829 175.077 1.752 RESID 18 (M): CA 56.357 56.357 55.924 0.433 RESID 18 (M): CB 32.630 32.630 31.865 0.765 RESID 18 (M): H 8.214 8.214 7.657 0.557 RESID 19 (L): N 122.083 122.083 125.190 -3.107 RESID 19 (L): HA 4.256 4.256 4.720 -0.464 RESID 19 (L): C 177.774 177.774 174.828 2.946 RESID 19 (L): CA 56.111 56.111 55.232 0.879 RESID 19 (L): CB 42.041 42.041 45.427 -3.386 RESID 19 (L): H 8.076 8.076 8.371 -0.295 RESID 20 (Q): N 120.123 120.123 122.909 -2.786 RESID 20 (Q): HA 4.207 4.207 4.702 -0.495 RESID 20 (Q): C 176.166 176.166 173.995 2.171 RESID 20 (Q): CA 56.409 56.409 54.966 1.443 RESID 20 (Q): CB 29.196 29.196 32.265 -3.069 RESID 20 (Q): H 8.174 8.174 8.530 -0.356 RESID 21 (A): N 124.216 124.216 125.218 -1.002 RESID 21 (A): HA 4.254 4.254 4.674 -0.420 RESID 21 (A): C 178.034 178.034 177.474 0.560 RESID 21 (A): CA 53.126 53.126 51.595 1.531 RESID 21 (A): CB 19.071 19.071 19.979 -0.908 RESID 21 (A): H 8.151 8.151 8.516 -0.365 RESID 22 (R): N 119.591 119.591 122.422 -2.831 RESID 22 (R): HA 4.308 4.308 4.244 0.064 RESID 22 (R): C 176.750 176.750 176.288 0.462 RESID 22 (R): CA 56.427 56.427 56.275 0.152 RESID 22 (R): CB 30.616 30.616 30.794 -0.178 RESID 22 (R): H 8.147 8.147 8.368 -0.221 RESID 23 (L): N 122.553 122.553 122.246 0.307 RESID 23 (L): HA 4.274 4.274 4.453 -0.179 RESID 23 (L): C 177.547 177.547 176.314 1.233 RESID 23 (L): CA 55.690 55.690 53.791 1.899 RESID 23 (L): CB 42.082 42.082 43.312 -1.230 RESID 23 (L): H 8.220 8.220 8.111 0.109 RESID 24 (N): N 118.666 118.666 119.305 -0.639 RESID 24 (N): HA 4.673 4.673 4.540 0.133 RESID 24 (N): C 175.246 175.246 174.406 0.840 RESID 24 (N): CA 53.565 53.565 53.315 0.250 RESID 24 (N): CB 38.836 38.836 38.789 0.047 RESID 24 (N): H 8.351 8.351 8.265 0.086 RESID 25 (D): N 120.897 120.897 123.242 -2.345 RESID 25 (D): HA 4.576 4.576 4.384 0.192 RESID 25 (D): C 176.732 176.732 176.166 0.566 RESID 25 (D): CA 54.706 54.706 54.769 -0.063 RESID 25 (D): CB 41.219 41.219 41.336 -0.117 RESID 25 (D): H 8.234 8.234 8.490 -0.256 RESID 26 (E): N 121.168 121.168 122.673 -1.505 RESID 26 (E): HA 4.214 4.214 4.328 -0.114 RESID 26 (E): C 176.857 176.857 175.890 0.967 RESID 26 (E): CA 57.247 57.247 55.333 1.915 RESID 26 (E): CB 29.959 29.959 29.458 0.501 RESID 26 (E): H 8.368 8.368 8.561 -0.193 RESID 27 (A): N 124.100 124.100 128.123 -4.023 RESID 27 (A): HA 4.317 4.317 3.985 0.332 RESID 27 (A): C 178.520 178.520 177.932 0.588 RESID 27 (A): CA 52.986 52.986 52.264 0.722 RESID 27 (A): CB 18.945 18.945 18.031 0.914 RESID 27 (A): H 8.289 8.289 8.689 -0.400 RESID 28 (G): N 107.844 107.844 108.085 -0.241 RESID 28 (G): C 175.019 175.019 174.693 0.326 RESID 28 (G): CA 45.628 45.628 46.024 -0.396 RESID 28 (G): H 8.315 8.315 8.463 -0.147 RESID 29 (G): N 108.754 108.754 107.514 1.240 RESID 29 (G): C 174.659 174.659 173.307 1.352 RESID 29 (G): CA 45.487 45.487 45.287 0.200 RESID 29 (G): H 8.266 8.266 8.175 0.091 RESID 30 (T): N 114.068 114.068 112.471 1.597 RESID 30 (T): HA 4.301 4.301 3.994 0.307 RESID 30 (T): C 174.789 174.789 173.535 1.254 RESID 30 (T): CA 62.327 62.327 62.946 -0.619 RESID 30 (T): CB 69.553 69.553 67.569 1.984 RESID 30 (T): H 8.111 8.111 8.181 -0.070 RESID 31 (R): N 123.536 123.536 120.048 3.488 RESID 31 (R): HA 4.299 4.299 4.530 -0.231 RESID 31 (R): C 176.125 176.125 175.966 0.159 RESID 31 (R): CA 56.462 56.462 55.263 1.199 RESID 31 (R): CB 30.657 30.657 32.742 -2.085 RESID 31 (R): H 8.343 8.343 7.977 0.366 RESID 32 (L): N 122.865 122.865 127.200 -4.335 RESID 32 (L): HA 4.319 4.319 4.376 -0.057 RESID 32 (L): C 177.036 177.036 176.131 0.905 RESID 32 (L): CA 55.233 55.233 54.461 0.772 RESID 32 (L): CB 42.264 42.264 40.709 1.555 RESID 32 (L): H 8.203 8.203 8.641 -0.438 RESID 33 (L): N 123.054 123.054 120.840 2.214 RESID 33 (L): HA 4.336 4.336 4.613 -0.277 RESID 33 (L): C 177.022 177.022 176.960 0.062 RESID 33 (L): CA 55.069 55.069 54.164 0.904 RESID 33 (L): CB 42.288 42.288 44.310 -2.022 RESID 33 (L): H 8.150 8.150 7.570 0.580 RESID 34 (R): N 122.226 122.226 123.413 -1.187 RESID 34 (R): HA 4.337 4.337 4.254 0.083 RESID 34 (R): C 175.950 175.950 175.385 0.565 RESID 34 (R): CA 55.918 55.918 56.867 -0.949 RESID 34 (R): CB 30.781 30.781 30.315 0.466 RESID 34 (R): H 8.248 8.248 8.483 -0.235 RESID 35 (V): N 121.294 121.294 121.128 0.166 RESID 35 (V): HA 4.041 4.041 4.132 -0.091 RESID 35 (V): C 175.709 175.709 175.980 -0.271 RESID 35 (V): CA 62.240 62.240 63.820 -1.580 RESID 35 (V): CB 32.753 32.753 31.959 0.794 RESID 35 (V): H 8.107 8.107 8.751 -0.644 RESID 36 (H): N 123.522 123.522 119.364 4.158 RESID 36 (H): HA 4.598 4.598 4.348 0.250 RESID 36 (H): C 174.825 174.825 173.745 1.080 RESID 36 (H): CA 56.111 56.111 57.389 -1.278 RESID 36 (H): CB 30.944 30.944 28.366 2.578 RESID 36 (H): H 8.410 8.410 8.588 -0.178 RESID 37 (H): HA 4.600 4.600 4.566 0.034 RESID 37 (H): C 175.173 175.173 174.180 0.993 RESID 37 (H): CA 56.217 56.217 55.321 0.896 RESID 37 (H): CB 31.027 31.027 31.576 -0.549 RESID 38 (E): N 122.826 122.826 125.301 -2.475 RESID 38 (E): HA 4.255 4.255 4.163 0.092 RESID 38 (E): C 176.483 176.483 174.836 1.647 RESID 38 (E): CA 56.919 56.919 55.847 1.072 RESID 38 (E): CB 30.328 30.328 30.266 0.062 RESID 38 (E): H 8.569 8.569 8.253 0.316 RESID 39 (S): N 116.398 116.398 118.747 -2.349 RESID 39 (S): HA 4.454 4.454 4.588 -0.134 RESID 39 (S): C 174.497 174.497 174.277 0.220 RESID 39 (S): CA 58.552 58.552 57.671 0.881 RESID 39 (S): CB 64.028 64.028 64.258 -0.230 RESID 39 (S): H 8.444 8.444 8.254 0.190 RESID 40 (D): N 122.831 122.831 121.836 0.995 RESID 40 (D): HA 4.672 4.672 4.815 -0.143 RESID 40 (D): C 176.783 176.783 175.410 1.373 RESID 40 (D): CA 54.759 54.759 53.796 0.963 RESID 40 (D): CB 41.014 41.014 43.307 -2.293 RESID 40 (D): H 8.469 8.469 8.514 -0.045 RESID 41 (T): N 113.679 113.679 116.904 -3.225 RESID 41 (T): HA 4.181 4.181 4.441 -0.260 RESID 41 (T): C 175.314 175.314 173.924 1.390 RESID 41 (T): CA 62.819 62.819 62.007 0.812 RESID 41 (T): CB 69.576 69.576 70.615 -1.039 RESID 41 (T): H 8.066 8.066 8.343 -0.277 RESID 42 (E): N 122.776 122.776 128.023 -5.247 RESID 42 (E): HA 4.208 4.208 4.206 0.002 RESID 42 (E): C 177.129 177.129 176.812 0.317 RESID 42 (E): CA 57.322 57.322 56.751 0.571 RESID 42 (E): CB 30.000 30.000 28.326 1.675 RESID 42 (E): H 8.343 8.343 8.988 -0.645 RESID 43 (E): N 121.898 121.898 123.732 -1.834 RESID 43 (E): HA 4.211 4.211 4.175 0.036 RESID 43 (E): C 177.313 177.313 177.462 -0.149 RESID 43 (E): CA 57.453 57.453 58.559 -1.106 RESID 43 (E): CB 29.959 29.959 29.516 0.443 RESID 43 (E): H 8.397 8.397 8.372 0.025 RESID 44 (R): N 121.336 121.336 119.274 2.062 RESID 44 (R): HA 4.226 4.226 4.196 0.030 RESID 44 (R): C 178.048 178.048 177.976 0.072 RESID 44 (R): CA 57.779 57.779 58.458 -0.679 RESID 44 (R): CB 30.366 30.366 29.506 0.860 RESID 44 (R): H 8.401 8.401 8.301 0.100 RESID 45 (G): N 109.098 109.098 105.493 3.605 RESID 45 (G): C 175.522 175.522 175.017 0.505 RESID 45 (G): CA 46.400 46.400 45.149 1.251 RESID 45 (G): H 8.536 8.536 7.742 0.794 RESID 46 (F): N 121.592 121.592 123.287 -1.695 RESID 46 (F): HA 4.417 4.417 4.360 0.057 RESID 46 (F): C 177.561 177.561 176.145 1.416 RESID 46 (F): CA 60.080 60.080 60.614 -0.534 RESID 46 (F): CB 38.911 38.911 39.614 -0.703 RESID 46 (F): H 8.071 8.071 7.486 0.585 RESID 47 (L): N 121.344 121.344 119.591 1.753 RESID 47 (L): HA 4.042 4.042 3.537 0.505 RESID 47 (L): C 179.621 179.621 178.453 1.168 RESID 47 (L): CA 57.460 57.460 58.538 -1.078 RESID 47 (L): CB 41.637 41.637 41.444 0.193 RESID 47 (L): H 8.215 8.215 8.206 0.009 RESID 48 (E): N 121.986 121.986 118.106 3.880 RESID 48 (E): HA 3.988 3.988 3.672 0.316 RESID 48 (E): C 177.573 177.573 178.162 -0.589 RESID 48 (E): CA 59.307 59.307 59.404 -0.097 RESID 48 (E): CB 29.648 29.648 29.072 0.576 RESID 48 (E): H 8.225 8.225 8.296 -0.071 RESID 49 (K): N 118.759 118.759 118.554 0.205 RESID 49 (K): HA 3.243 3.243 3.165 0.078 RESID 49 (K): C 177.659 177.659 178.414 -0.755 RESID 49 (K): CA 59.886 59.886 58.909 0.977 RESID 49 (K): CB 32.302 32.302 32.020 0.282 RESID 49 (K): H 7.790 7.790 6.961 0.829 RESID 50 (A): N 120.023 120.023 121.163 -1.140 RESID 50 (A): HA 3.959 3.959 3.732 0.227 RESID 50 (A): C 180.486 180.486 179.207 1.279 RESID 50 (A): CA 54.882 54.882 54.881 0.001 RESID 50 (A): CB 17.877 17.877 17.588 0.289 RESID 50 (A): H 7.798 7.798 7.859 -0.061 RESID 51 (A): N 121.955 121.955 121.005 0.950 RESID 51 (A): HA 4.113 4.113 3.881 0.232 RESID 51 (A): C 180.762 180.762 179.533 1.229 RESID 51 (A): CA 55.111 55.111 55.070 0.041 RESID 51 (A): CB 18.041 18.041 18.118 -0.077 RESID 51 (A): H 7.809 7.809 8.048 -0.239 RESID 52 (V): N 120.415 120.415 118.882 1.533 RESID 52 (V): HA 3.650 3.650 3.392 0.258 RESID 52 (V): C 178.567 178.567 178.106 0.461 RESID 52 (V): CA 67.227 67.227 67.512 -0.285 RESID 52 (V): CB 31.110 31.110 31.120 -0.010 RESID 52 (V): H 7.944 7.944 7.854 0.090 RESID 53 (K): N 119.231 119.231 118.709 0.522 RESID 53 (K): HA 3.564 3.564 3.721 -0.157 RESID 53 (K): C 178.546 178.546 178.922 -0.376 RESID 53 (K): CA 60.720 60.720 58.838 1.882 RESID 53 (K): CB 32.251 32.251 31.754 0.497 RESID 53 (K): H 8.132 8.132 7.833 0.299 RESID 54 (K): N 119.514 119.514 119.573 -0.059 RESID 54 (K): HA 3.993 3.993 3.832 0.161 RESID 54 (K): C 179.987 179.987 179.179 0.808 RESID 54 (K): CA 60.237 60.237 59.846 0.391 RESID 54 (K): CB 32.483 32.483 32.268 0.215 RESID 54 (K): H 7.956 7.956 8.369 -0.413 RESID 55 (M): N 119.732 119.732 116.994 2.738 RESID 55 (M): HA 4.251 4.251 4.074 0.177 RESID 55 (M): C 177.536 177.536 178.333 -0.797 RESID 55 (M): CA 58.396 58.396 58.451 -0.055 RESID 55 (M): CB 34.228 34.228 31.600 2.628 RESID 55 (M): H 7.816 7.816 8.360 -0.544 RESID 56 (A): N 122.295 122.295 122.492 -0.197 RESID 56 (A): HA 4.152 4.152 3.960 0.192 RESID 56 (A): C 179.615 179.615 179.461 0.154 RESID 56 (A): CA 55.338 55.338 55.497 -0.159 RESID 56 (A): CB 19.106 19.106 17.840 1.266 RESID 56 (A): H 8.724 8.724 7.648 1.076 RESID 57 (K): N 117.704 117.704 118.463 -0.759 RESID 57 (K): HA 4.084 4.084 4.040 0.044 RESID 57 (K): C 179.358 179.358 178.687 0.671 RESID 57 (K): CA 59.974 59.974 59.864 0.110 RESID 57 (K): CB 32.501 32.501 32.257 0.244 RESID 57 (K): H 8.444 8.444 7.988 0.456 RESID 58 (A): N 122.736 122.736 120.513 2.223 RESID 58 (A): HA 4.171 4.171 4.030 0.141 RESID 58 (A): C 180.708 180.708 179.665 1.043 RESID 58 (A): CA 55.111 55.111 55.014 0.097 RESID 58 (A): CB 17.548 17.548 18.049 -0.501 RESID 58 (A): H 7.701 7.701 7.618 0.083 RESID 59 (I): N 117.672 117.672 118.979 -1.307 RESID 59 (I): HA 3.673 3.673 3.912 -0.239 RESID 59 (I): C 177.728 177.728 178.224 -0.496 RESID 59 (I): CA 63.978 63.978 64.611 -0.632 RESID 59 (I): CB 37.813 37.813 37.991 -0.178 RESID 59 (I): H 7.547 7.547 7.278 0.269 RESID 60 (M): N 117.653 117.653 116.820 0.833 RESID 60 (M): HA 4.098 4.098 4.064 0.034 RESID 60 (M): C 178.085 178.085 178.237 -0.152 RESID 60 (M): CA 58.060 58.060 58.050 0.010 RESID 60 (M): CB 32.178 32.178 31.947 0.231 RESID 60 (M): H 7.718 7.718 8.124 -0.406 RESID 61 (A): N 118.874 118.874 121.109 -2.235 RESID 61 (A): HA 4.274 4.274 4.192 0.082 RESID 61 (A): C 177.758 177.758 178.101 -0.343 RESID 61 (A): CA 53.442 53.442 53.438 0.004 RESID 61 (A): CB 19.068 19.068 19.557 -0.489 RESID 61 (A): H 7.513 7.513 7.644 -0.131 RESID 62 (D): N 115.735 115.735 116.931 -1.196 RESID 62 (D): HA 4.933 4.933 5.156 -0.223 RESID 62 (D): C 172.960 172.960 174.809 -1.849 RESID 62 (D): CA 51.124 51.124 51.275 -0.151 RESID 62 (D): CB 41.384 41.384 42.904 -1.520 RESID 62 (D): H 7.615 7.615 7.842 -0.227 RESID 63 (P): HA 4.446 4.446 4.388 0.058 RESID 63 (P): C 179.157 179.157 178.357 0.800 RESID 63 (P): CA 64.399 64.399 65.437 -1.038 RESID 63 (P): CB 32.260 32.260 32.355 -0.095 RESID 64 (N): N 115.566 115.566 116.817 -1.251 RESID 64 (N): HA 4.552 4.552 4.392 0.160 RESID 64 (N): C 176.867 176.867 177.267 -0.400 RESID 64 (N): CA 55.321 55.321 56.401 -1.080 RESID 64 (N): CB 37.901 37.901 37.279 0.622 RESID 64 (N): H 8.094 8.094 8.711 -0.617 RESID 65 (K): N 118.691 118.691 119.405 -0.714 RESID 65 (K): HA 4.178 4.178 3.956 0.222 RESID 65 (K): C 175.844 175.844 178.023 -2.179 RESID 65 (K): CA 56.234 56.234 58.392 -2.158 RESID 65 (K): CB 32.877 32.877 31.824 1.053 RESID 65 (K): H 8.185 8.185 7.524 0.661 RESID 66 (A): N 120.147 120.147 122.728 -2.581 RESID 66 (A): HA 3.042 3.042 3.343 -0.301 RESID 66 (A): C 176.697 176.697 179.182 -2.485 RESID 66 (A): CA 55.812 55.812 55.125 0.687 RESID 66 (A): CB 18.234 18.234 17.792 0.442 RESID 66 (A): H 7.233 7.233 8.256 -1.023 RESID 67 (D): N 114.524 114.524 118.546 -4.022 RESID 67 (D): HA 4.173 4.173 4.465 -0.292 RESID 67 (D): C 178.071 178.071 178.751 -0.680 RESID 67 (D): CA 58.368 58.368 57.750 0.618 RESID 67 (D): CB 40.644 40.644 40.395 0.249 RESID 67 (D): H 8.114 8.114 7.881 0.233 RESID 68 (E): N 117.486 117.486 119.465 -1.979 RESID 68 (E): HA 3.893 3.893 3.974 -0.081 RESID 68 (E): C 178.885 178.885 179.069 -0.184 RESID 68 (E): CA 58.745 58.745 58.869 -0.124 RESID 68 (E): CB 29.661 29.661 29.302 0.359 RESID 68 (E): H 7.846 7.846 7.390 0.456 RESID 69 (V): N 120.957 120.957 120.712 0.245 RESID 69 (V): HA 3.046 3.046 3.050 -0.004 RESID 69 (V): C 176.618 176.618 177.869 -1.251 RESID 69 (V): CA 66.453 66.453 66.721 -0.268 RESID 69 (V): CB 31.039 31.039 30.933 0.106 RESID 69 (V): H 7.325 7.325 8.294 -0.969 RESID 70 (Y): N 117.638 117.638 116.044 1.594 RESID 70 (Y): HA 4.175 4.175 3.955 0.220 RESID 70 (Y): C 178.493 178.493 177.946 0.547 RESID 70 (Y): CA 57.481 57.481 60.638 -3.157 RESID 70 (Y): CB 33.863 33.863 36.646 -2.783 RESID 70 (Y): H 8.483 8.483 8.115 0.368 RESID 71 (K): N 117.283 117.283 117.828 -0.545 RESID 71 (K): HA 4.214 4.214 4.184 0.030 RESID 71 (K): C 178.790 178.790 179.067 -0.277 RESID 71 (K): CA 59.793 59.793 59.065 0.728 RESID 71 (K): CB 32.507 32.507 32.173 0.334 RESID 71 (K): H 7.754 7.754 7.549 0.205 RESID 72 (K): N 120.053 120.053 121.038 -0.985 RESID 72 (K): HA 4.141 4.141 4.009 0.132 RESID 72 (K): C 180.399 180.399 178.925 1.474 RESID 72 (K): CA 59.728 59.728 59.484 0.244 RESID 72 (K): CB 32.014 32.014 32.137 -0.123 RESID 72 (K): H 7.386 7.386 7.609 -0.223 RESID 73 (W): N 121.910 121.910 119.832 2.078 RESID 73 (W): HA 4.513 4.513 4.466 0.047 RESID 73 (W): C 177.981 177.981 178.713 -0.732 RESID 73 (W): CA 57.915 57.915 59.644 -1.728 RESID 73 (W): CB 29.562 29.562 28.417 1.145 RESID 73 (W): H 8.659 8.659 8.327 0.332 RESID 74 (A): N 123.471 123.471 120.826 2.645 RESID 74 (A): HA 4.492 4.492 4.269 0.223 RESID 74 (A): C 182.881 182.881 179.903 2.978 RESID 74 (A): CA 55.349 55.349 55.100 0.249 RESID 74 (A): CB 18.392 18.392 18.538 -0.146 RESID 74 (A): H 9.137 9.137 7.839 1.298 RESID 75 (D): N 121.896 121.896 117.732 4.164 RESID 75 (D): HA 4.464 4.464 4.441 0.023 RESID 75 (D): C 178.714 178.714 178.711 0.003 RESID 75 (D): CA 57.094 57.094 56.404 0.690 RESID 75 (D): CB 40.585 40.585 40.638 -0.053 RESID 75 (D): H 8.804 8.804 7.840 0.964 RESID 76 (K): N 118.966 118.966 117.752 1.214 RESID 76 (K): HA 4.029 4.029 4.128 -0.099 RESID 76 (K): C 176.868 176.868 177.670 -0.802 RESID 76 (K): CA 56.497 56.497 56.960 -0.463 RESID 76 (K): CB 31.685 31.685 33.134 -1.449 RESID 76 (K): H 7.630 7.630 7.918 -0.288 RESID 77 (G): N 107.310 107.310 106.971 0.339 RESID 77 (G): C 175.407 175.407 173.602 1.805 RESID 77 (G): CA 45.189 45.189 44.605 0.584 RESID 77 (G): H 7.901 7.901 7.776 0.125 RESID 78 (Y): N 117.917 117.917 119.218 -1.301 RESID 78 (Y): HA 5.292 5.292 4.988 0.304 RESID 78 (Y): C 178.422 178.422 174.723 3.699 RESID 78 (Y): CA 55.545 55.545 56.416 -0.871 RESID 78 (Y): CB 36.781 36.781 40.521 -3.740 RESID 78 (Y): H 7.506 7.506 7.551 -0.045 RESID 79 (T): N 119.420 119.420 110.888 8.532 RESID 79 (T): HA 4.518 4.518 4.736 -0.218 RESID 79 (T): C 175.648 175.648 175.289 0.359 RESID 79 (T): CA 60.027 60.027 60.643 -0.616 RESID 79 (T): CB 71.622 71.622 71.626 -0.004 RESID 79 (T): H 8.957 8.957 8.259 0.698 RESID 80 (L): N 119.655 119.655 122.654 -2.999 RESID 80 (L): HA 4.180 4.180 4.007 0.173 RESID 80 (L): C 180.085 180.085 178.320 1.765 RESID 80 (L): CA 58.913 58.913 59.103 -0.190 RESID 80 (L): CB 39.653 39.653 41.235 -1.582 RESID 80 (L): H 9.005 9.005 8.849 0.156 RESID 81 (T): N 115.259 115.259 112.747 2.512 RESID 81 (T): HA 3.939 3.939 3.958 -0.019 RESID 81 (T): C 177.000 177.000 177.178 -0.178 RESID 81 (T): CA 66.349 66.349 65.936 0.413 RESID 81 (T): CB 68.591 68.591 67.911 0.680 RESID 81 (T): H 8.135 8.135 8.288 -0.153 RESID 82 (Q): N 121.304 121.304 120.283 1.021 RESID 82 (Q): HA 3.653 3.653 3.851 -0.198 RESID 82 (Q): C 178.354 178.354 177.747 0.607 RESID 82 (Q): CA 58.640 58.640 57.703 0.937 RESID 82 (Q): CB 28.914 28.914 28.026 0.887 RESID 82 (Q): H 7.641 7.641 8.153 -0.512 RESID 83 (M): N 117.464 117.464 119.798 -2.334 RESID 83 (M): HA 4.425 4.425 3.886 0.539 RESID 83 (M): C 177.906 177.906 177.983 -0.077 RESID 83 (M): CA 55.462 55.462 59.066 -3.604 RESID 83 (M): CB 29.014 29.014 32.659 -3.645 RESID 83 (M): H 8.665 8.665 8.266 0.399 RESID 84 (S): N 114.879 114.879 115.783 -0.904 RESID 84 (S): HA 3.689 3.689 3.847 -0.158 RESID 84 (S): C 176.666 176.666 175.979 0.687 RESID 84 (S): CA 61.347 61.347 61.451 -0.104 RESID 84 (S): CB 62.356 62.356 62.475 -0.119 RESID 84 (S): H 8.607 8.607 8.644 -0.037 RESID 85 (N): N 117.904 117.904 118.251 -0.347 RESID 85 (N): HA 4.415 4.415 4.414 0.001 RESID 85 (N): C 177.997 177.997 176.241 1.756 RESID 85 (N): CA 55.953 55.953 55.144 0.809 RESID 85 (N): CB 38.260 38.260 37.877 0.383 RESID 85 (N): H 7.204 7.204 7.584 -0.380 RESID 86 (F): N 118.316 118.316 117.985 0.331 RESID 86 (F): HA 4.428 4.428 4.352 0.076 RESID 86 (F): C 177.478 177.478 176.383 1.095 RESID 86 (F): CA 58.394 58.394 58.692 -0.298 RESID 86 (F): CB 38.835 38.835 38.933 -0.098 RESID 86 (F): H 8.367 8.367 7.572 0.795 RESID 87 (L): N 112.533 112.533 115.560 -3.027 RESID 87 (L): HA 4.100 4.100 4.191 -0.091 RESID 87 (L): C 176.474 176.474 176.234 0.240 RESID 87 (L): CA 54.549 54.549 53.968 0.581 RESID 87 (L): CB 41.371 41.371 40.385 0.986 RESID 87 (L): H 7.778 7.778 8.142 -0.364 RESID 88 (K): N 119.798 119.798 120.053 -0.255 RESID 88 (K): HA 4.248 4.248 4.148 0.100 RESID 88 (K): C 176.594 176.594 176.019 0.575 RESID 88 (K): CA 57.674 57.674 55.327 2.347 RESID 88 (K): CB 32.671 32.671 31.534 1.137 RESID 88 (K): H 7.328 7.328 7.768 -0.440 RESID 89 (S): N 117.937 117.937 116.586 1.351 RESID 89 (S): HA 4.785 4.785 4.231 0.554 RESID 89 (S): CA 57.375 57.375 59.269 -1.894 RESID 89 (S): CB 64.838 64.838 63.231 1.607 RESID 89 (S): H 8.197 8.197 7.343 0.854 RESID 90 (K): HA 4.154 4.154 4.027 0.127 RESID 90 (K): C 177.472 177.472 177.186 0.286 RESID 90 (K): CA 58.394 58.394 58.323 0.071 RESID 90 (K): CB 31.767 31.767 32.196 -0.429 RESID 90 (K): H 7.981 7.981 8.577 -0.596 RESID 91 (T): N 113.435 113.435 115.224 -1.789 RESID 91 (T): HA 4.342 4.342 4.153 0.189 RESID 91 (T): C 174.236 174.236 174.007 0.229 RESID 91 (T): CA 61.203 61.203 63.499 -2.296 RESID 91 (T): CB 69.254 69.254 69.508 -0.254 RESID 91 (T): H 7.942 7.942 7.756 0.186 RESID 92 (A): N 129.685 129.685 126.338 3.347 RESID 92 (A): HA 4.178 4.178 4.013 0.165 RESID 92 (A): C 178.710 178.710 178.038 0.672 RESID 92 (A): CA 53.583 53.583 52.652 0.931 RESID 92 (A): CB 18.081 18.081 17.646 0.435 RESID 92 (A): H 8.603 8.603 8.286 0.317 RESID 93 (G): N 109.919 109.919 111.687 -1.768 RESID 93 (G): C 176.310 176.310 173.686 2.624 RESID 93 (G): CA 45.505 45.505 45.895 -0.390 RESID 93 (G): H 8.823 8.823 8.311 0.512 RESID 94 (K): N 120.949 120.949 122.860 -1.911 RESID 94 (K): HA 3.792 3.792 4.186 -0.394 RESID 94 (K): C 177.630 177.630 177.966 -0.336 RESID 94 (K): CA 59.606 59.606 56.913 2.693 RESID 94 (K): CB 33.246 33.246 33.430 -0.184 RESID 94 (K): H 7.501 7.501 8.254 -0.753 RESID 95 (Y): N 113.034 113.034 118.499 -5.465 RESID 95 (Y): HA 5.047 5.047 4.734 0.313 RESID 95 (Y): C 176.649 176.649 175.732 0.917 RESID 95 (Y): CA 56.936 56.936 57.208 -0.272 RESID 95 (Y): CB 39.000 39.000 36.362 2.638 RESID 95 (Y): H 8.670 8.670 8.479 0.191 RESID 96 (D): N 123.097 123.097 121.598 1.499 RESID 96 (D): HA 4.329 4.329 4.591 -0.262 RESID 96 (D): C 178.087 178.087 177.795 0.292 RESID 96 (D): CA 58.619 58.619 56.761 1.859 RESID 96 (D): CB 39.570 39.570 41.332 -1.762 RESID 96 (D): H 7.756 7.756 8.010 -0.254 RESID 97 (R): N 118.384 118.384 119.423 -1.039 RESID 97 (R): HA 4.262 4.262 4.276 -0.014 RESID 97 (R): C 179.927 179.927 178.663 1.264 RESID 97 (R): CA 59.746 59.746 58.953 0.792 RESID 97 (R): CB 29.794 29.794 30.014 -0.220 RESID 97 (R): H 8.897 8.897 8.274 0.623 RESID 98 (V): N 119.642 119.642 119.936 -0.294 RESID 98 (V): HA 3.938 3.938 4.035 -0.097 RESID 98 (V): C 179.630 179.630 178.013 1.617 RESID 98 (V): CA 65.804 65.804 66.347 -0.544 RESID 98 (V): CB 32.054 32.054 32.095 -0.041 RESID 98 (V): H 7.578 7.578 8.117 -0.539 RESID 99 (Y): N 122.432 122.432 120.303 2.129 RESID 99 (Y): HA 3.934 3.934 4.330 -0.396 RESID 99 (Y): C 176.400 176.400 177.001 -0.601 RESID 99 (Y): CA 62.906 62.906 61.420 1.486 RESID 99 (Y): CB 38.322 38.322 38.601 -0.279 RESID 99 (Y): H 8.635 8.635 7.834 0.801 RESID 100 (N): N 117.211 117.211 118.276 -1.065 RESID 100 (N): HA 4.286 4.286 4.233 0.053 RESID 100 (N): C 178.488 178.488 177.560 0.928 RESID 100 (N): CA 55.856 55.856 56.344 -0.488 RESID 100 (N): CB 37.849 37.849 37.836 0.013 RESID 100 (N): H 9.024 9.024 8.134 0.890 RESID 101 (G): N 105.413 105.413 107.951 -2.538 RESID 101 (G): C 175.833 175.833 175.499 0.334 RESID 101 (G): CA 47.032 47.032 46.789 0.243 RESID 101 (G): H 7.908 7.908 7.765 0.143 RESID 102 (Y): N 126.373 126.373 123.699 2.674 RESID 102 (Y): HA 3.467 3.467 3.989 -0.522 RESID 102 (Y): C 176.016 176.016 177.959 -1.943 RESID 102 (Y): CA 59.553 59.553 59.824 -0.271 RESID 102 (Y): CB 37.890 37.890 38.191 -0.301 RESID 102 (Y): H 7.581 7.581 7.458 0.123 RESID 103 (V): N 117.870 117.870 117.654 0.216 RESID 103 (V): HA 3.142 3.142 3.165 -0.023 RESID 103 (V): C 178.786 178.786 177.907 0.879 RESID 103 (V): CA 66.577 66.577 66.809 -0.232 RESID 103 (V): CB 31.747 31.747 31.282 0.465 RESID 103 (V): H 7.510 7.510 7.767 -0.257 RESID 104 (I): N 116.770 116.770 118.309 -1.539 RESID 104 (I): HA 3.692 3.692 3.621 0.071 RESID 104 (I): C 178.703 178.703 178.176 0.527 RESID 104 (I): CA 63.837 63.837 64.167 -0.330 RESID 104 (I): CB 37.932 37.932 37.632 0.300 RESID 104 (I): H 7.056 7.056 7.449 -0.393 RESID 105 (H): N 121.324 121.324 120.003 1.321 RESID 105 (H): HA 3.952 3.952 4.121 -0.169 RESID 105 (H): C 176.974 176.974 177.937 -0.963 RESID 105 (H): CA 60.150 60.150 59.953 0.197 RESID 105 (H): CB 30.524 30.524 29.705 0.819 RESID 105 (H): H 7.864 7.864 8.407 -0.543 RESID 106 (L): N 115.126 115.126 119.280 -4.154 RESID 106 (L): HA 3.835 3.835 4.301 -0.466 RESID 106 (L): C 177.315 177.315 177.973 -0.658 RESID 106 (L): CA 55.707 55.707 57.567 -1.860 RESID 106 (L): CB 42.041 42.041 41.702 0.339 RESID 106 (L): H 7.517 7.517 7.835 -0.318 RESID 107 (D): N 119.221 119.221 119.408 -0.187 RESID 107 (D): HA 4.501 4.501 4.265 0.236 RESID 107 (D): C 175.224 175.224 176.893 -1.669 RESID 107 (D): CA 54.618 54.618 55.708 -1.090 RESID 107 (D): CB 40.765 40.765 40.416 0.349 RESID 107 (D): H 7.512 7.512 8.135 -0.623 N HA C CA CB H RESID 7 (G): -1.208 ----- 1.231 -0.155 ----- -0.428 RESID 8 (N): 2.004 0.004 1.734 1.249 -0.513 0.072 RESID 9 (V): -0.559 0.169 0.283 -1.101 1.350 -0.247 RESID 10 (D): -3.370 0.070 0.114 -0.371 0.220 -0.425 RESID 11 (S): 1.204 0.157 0.747 0.018 0.035 0.045 RESID 12 (N): 0.081 -0.320 1.868 1.897 -0.949 -0.152 RESID 13 (Q): 0.862 -0.055 1.014 0.488 -0.581 -0.242 RESID 14 (N): 0.225 -0.072 0.869 1.026 -0.716 -0.012 RESID 15 (K): 2.381 -0.333 2.809 1.376 -1.078 -0.321 RESID 16 (A): 1.057 -0.345 0.846 1.900 -1.359 -0.007 RESID 17 (S): -2.648 -0.204 0.769 1.602 0.200 -0.359 RESID 18 (M): -1.172 0.060 1.752 0.433 0.765 0.557 RESID 19 (L): -3.107 -0.464 2.946 0.879 -3.386 -0.295 RESID 20 (Q): -2.786 -0.495 2.171 1.443 -3.069 -0.356 RESID 21 (A): -1.002 -0.420 0.560 1.531 -0.908 -0.365 RESID 22 (R): -2.831 0.064 0.462 0.152 -0.178 -0.221 RESID 23 (L): 0.307 -0.179 1.233 1.899 -1.230 0.109 RESID 24 (N): -0.639 0.133 0.840 0.250 0.047 0.086 RESID 25 (D): -2.345 0.192 0.566 -0.063 -0.117 -0.256 RESID 26 (E): -1.505 -0.114 0.967 1.915 0.501 -0.193 RESID 27 (A): -4.023 0.332 0.588 0.722 0.914 -0.400 RESID 28 (G): -0.241 ----- 0.326 -0.396 ----- -0.147 RESID 29 (G): 1.240 ----- 1.352 0.200 ----- 0.091 RESID 30 (T): 1.597 0.307 1.254 -0.619 1.984 -0.070 RESID 31 (R): 3.488 -0.231 0.159 1.199 -2.085 0.366 RESID 32 (L): -4.335 -0.057 0.905 0.772 1.555 -0.438 RESID 33 (L): 2.214 -0.277 0.062 0.904 -2.022 0.580 RESID 34 (R): -1.187 0.083 0.565 -0.949 0.466 -0.235 RESID 35 (V): 0.166 -0.091 -0.271 -1.580 0.794 -0.644 RESID 36 (H): 4.158 0.250 1.080 -1.278 2.578 -0.178 RESID 37 (H): ----- 0.034 0.993 0.896 -0.549 ----- RESID 38 (E): -2.475 0.092 1.647 1.072 0.062 0.316 RESID 39 (S): -2.349 -0.134 0.220 0.881 -0.230 0.190 RESID 40 (D): 0.995 -0.143 1.373 0.963 -2.293 -0.045 RESID 41 (T): -3.225 -0.260 1.390 0.812 -1.039 -0.277 RESID 42 (E): -5.247 0.002 0.317 0.571 1.675 -0.645 RESID 43 (E): -1.834 0.036 -0.149 -1.106 0.443 0.025 RESID 44 (R): 2.062 0.030 0.072 -0.679 0.860 0.100 RESID 45 (G): 3.605 ----- 0.505 1.251 ----- 0.794 RESID 46 (F): -1.695 0.057 1.416 -0.534 -0.703 0.585 RESID 47 (L): 1.753 0.505 1.168 -1.078 0.193 0.009 RESID 48 (E): 3.880 0.316 -0.589 -0.097 0.576 -0.071 RESID 49 (K): 0.205 0.078 -0.755 0.977 0.282 0.829 RESID 50 (A): -1.140 0.227 1.279 0.001 0.289 -0.061 RESID 51 (A): 0.950 0.232 1.229 0.041 -0.077 -0.239 RESID 52 (V): 1.533 0.258 0.461 -0.285 -0.010 0.090 RESID 53 (K): 0.522 -0.157 -0.376 1.882 0.497 0.299 RESID 54 (K): -0.059 0.161 0.808 0.391 0.215 -0.413 RESID 55 (M): 2.738 0.177 -0.797 -0.055 2.628 -0.544 RESID 56 (A): -0.197 0.192 0.154 -0.159 1.266 1.076 RESID 57 (K): -0.759 0.044 0.671 0.110 0.244 0.456 RESID 58 (A): 2.223 0.141 1.043 0.097 -0.501 0.083 RESID 59 (I): -1.307 -0.239 -0.496 -0.632 -0.178 0.269 RESID 60 (M): 0.833 0.034 -0.152 0.010 0.231 -0.406 RESID 61 (A): -2.235 0.082 -0.343 0.004 -0.489 -0.131 RESID 62 (D): -1.196 -0.223 -1.849 -0.151 -1.520 -0.227 RESID 63 (P): ----- 0.058 0.800 -1.038 -0.095 ----- RESID 64 (N): -1.251 0.160 -0.400 -1.080 0.622 -0.617 RESID 65 (K): -0.714 0.222 -2.179 -2.158 1.053 0.661 RESID 66 (A): -2.581 -0.301 -2.485 0.687 0.442 -1.023 RESID 67 (D): -4.022 -0.292 -0.680 0.618 0.249 0.233 RESID 68 (E): -1.979 -0.081 -0.184 -0.124 0.359 0.456 RESID 69 (V): 0.245 -0.004 -1.251 -0.268 0.106 -0.969 RESID 70 (Y): 1.594 0.220 0.547 -3.157 -2.783 0.368 RESID 71 (K): -0.545 0.030 -0.277 0.728 0.334 0.205 RESID 72 (K): -0.985 0.132 1.474 0.244 -0.123 -0.223 RESID 73 (W): 2.078 0.047 -0.732 -1.728 1.145 0.332 RESID 74 (A): 2.645 0.223 2.978 0.249 -0.146 1.298 RESID 75 (D): 4.164 0.023 0.003 0.690 -0.053 0.964 RESID 76 (K): 1.214 -0.099 -0.802 -0.463 -1.449 -0.288 RESID 77 (G): 0.339 ----- 1.805 0.584 ----- 0.125 RESID 78 (Y): -1.301 0.304 3.699 -0.871 -3.740 -0.045 RESID 79 (T): 8.532 -0.218 0.359 -0.616 -0.004 0.698 RESID 80 (L): -2.999 0.173 1.765 -0.190 -1.582 0.156 RESID 81 (T): 2.512 -0.019 -0.178 0.413 0.680 -0.153 RESID 82 (Q): 1.021 -0.198 0.607 0.937 0.887 -0.512 RESID 83 (M): -2.334 0.539 -0.077 -3.604 -3.645 0.399 RESID 84 (S): -0.904 -0.158 0.687 -0.104 -0.119 -0.037 RESID 85 (N): -0.347 0.001 1.756 0.809 0.383 -0.380 RESID 86 (F): 0.331 0.076 1.095 -0.298 -0.098 0.795 RESID 87 (L): -3.027 -0.091 0.240 0.581 0.986 -0.364 RESID 88 (K): -0.255 0.100 0.575 2.347 1.137 -0.440 RESID 89 (S): 1.351 0.554 ----- -1.894 1.607 0.854 RESID 90 (K): ----- 0.127 0.286 0.071 -0.429 -0.596 RESID 91 (T): -1.789 0.189 0.229 -2.296 -0.254 0.186 RESID 92 (A): 3.347 0.165 0.672 0.931 0.435 0.317 RESID 93 (G): -1.768 ----- 2.624 -0.390 ----- 0.512 RESID 94 (K): -1.911 -0.394 -0.336 2.693 -0.184 -0.753 RESID 95 (Y): -5.465 0.313 0.917 -0.272 2.638 0.191 RESID 96 (D): 1.499 -0.262 0.292 1.859 -1.762 -0.254 RESID 97 (R): -1.039 -0.014 1.264 0.792 -0.220 0.623 RESID 98 (V): -0.294 -0.097 1.617 -0.544 -0.041 -0.539 RESID 99 (Y): 2.129 -0.396 -0.601 1.486 -0.279 0.801 RESID 100 (N): -1.065 0.053 0.928 -0.488 0.013 0.890 RESID 101 (G): -2.538 ----- 0.334 0.243 ----- 0.143 RESID 102 (Y): 2.674 -0.522 -1.943 -0.271 -0.301 0.123 RESID 103 (V): 0.216 -0.023 0.879 -0.232 0.465 -0.257 RESID 104 (I): -1.539 0.071 0.527 -0.330 0.300 -0.393 RESID 105 (H): 1.321 -0.169 -0.963 0.197 0.819 -0.543 RESID 106 (L): -4.154 -0.466 -0.658 -1.860 0.339 -0.318 RESID 107 (D): -0.187 0.236 -1.669 -1.090 0.349 -0.623 DATA CS_STAT_INFO N RMS: 2.325 ppm Count: 98 Average Difference: 0.226 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 109 Average Difference: -0.019 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 101 Average Difference: -0.539 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 102 Average Difference: -0.125 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 95 Average Difference: 0.085 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 99 Average Difference: 0.000 +/- 0.463 ppm