For BMRB entry 19642: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.726 -0.033 RESID 2 (H): C 175.244 175.244 174.735 0.509 RESID 2 (H): CA 55.849 55.849 55.492 0.357 RESID 2 (H): CB 30.165 30.165 30.570 -0.405 RESID 3 (M): HA 4.464 4.464 4.540 -0.076 RESID 3 (M): C 175.896 175.896 175.858 0.038 RESID 3 (M): CA 55.188 55.188 56.094 -0.906 RESID 3 (M): CB 32.736 32.736 32.509 0.227 RESID 4 (N): N 120.610 120.610 117.866 2.744 RESID 4 (N): HA 4.752 4.752 4.858 -0.106 RESID 4 (N): C 175.033 175.033 174.392 0.641 RESID 4 (N): CA 52.728 52.728 52.337 0.391 RESID 4 (N): CB 38.604 38.604 40.113 -1.509 RESID 4 (N): H 8.564 8.564 8.069 0.495 RESID 5 (L): N 122.314 122.314 120.990 1.324 RESID 5 (L): HA 4.610 4.610 4.686 -0.075 RESID 5 (L): C 178.178 178.178 177.189 0.989 RESID 5 (L): CA 54.305 54.305 54.401 -0.096 RESID 5 (L): CB 43.343 43.343 42.736 0.607 RESID 5 (L): H 8.046 8.046 8.316 -0.270 RESID 6 (T): N 115.483 115.483 113.664 1.819 RESID 6 (T): HA 4.626 4.626 4.806 -0.180 RESID 6 (T): CA 60.039 60.039 58.420 1.619 RESID 6 (T): CB 68.119 68.119 70.598 -2.479 RESID 6 (T): H 8.948 8.948 8.203 0.745 RESID 7 (P): HA 4.143 4.143 4.238 -0.095 RESID 7 (P): CA 65.573 65.573 65.359 0.214 RESID 7 (P): CB 31.640 31.640 32.132 -0.492 RESID 8 (E): N 116.691 116.691 117.823 -1.132 RESID 8 (E): HA 4.111 4.111 4.173 -0.062 RESID 8 (E): CA 59.572 59.572 58.357 1.215 RESID 8 (E): CB 28.889 28.889 29.104 -0.215 RESID 8 (E): H 8.753 8.753 8.131 0.622 RESID 9 (E): N 121.235 121.235 119.797 1.438 RESID 9 (E): HA 4.041 4.041 4.084 -0.043 RESID 9 (E): C 180.194 180.194 179.020 1.174 RESID 9 (E): CA 58.527 58.527 58.953 -0.426 RESID 9 (E): CB 30.566 30.566 29.584 0.983 RESID 9 (E): H 7.823 7.823 7.594 0.229 RESID 10 (R): N 120.373 120.373 119.245 1.128 RESID 10 (R): HA 3.887 3.887 4.082 -0.195 RESID 10 (R): C 180.714 180.714 178.862 1.852 RESID 10 (R): CA 59.785 59.785 59.124 0.661 RESID 10 (R): CB 29.871 29.871 30.022 -0.151 RESID 10 (R): H 8.363 8.363 7.561 0.802 RESID 11 (D): N 123.103 123.103 119.659 3.444 RESID 11 (D): HA 4.314 4.314 4.357 -0.043 RESID 11 (D): C 179.081 179.081 176.820 2.261 RESID 11 (D): CA 57.683 57.683 57.167 0.516 RESID 11 (D): CB 40.022 40.022 40.785 -0.763 RESID 11 (D): H 8.709 8.709 7.707 1.002 RESID 12 (A): N 119.926 119.926 117.989 1.937 RESID 12 (A): HA 4.243 4.243 4.280 -0.037 RESID 12 (A): C 177.593 177.593 178.225 -0.632 RESID 12 (A): CA 53.808 53.808 52.451 1.357 RESID 12 (A): CB 18.341 18.341 18.494 -0.153 RESID 12 (A): H 7.615 7.615 7.201 0.414 RESID 13 (R): N 113.504 113.504 117.350 -3.846 RESID 13 (R): HA 4.427 4.427 4.254 0.173 RESID 13 (R): C 174.905 174.905 177.139 -2.234 RESID 13 (R): CA 55.588 55.588 55.912 -0.324 RESID 13 (R): CB 30.789 30.789 29.775 1.014 RESID 13 (R): H 7.204 7.204 7.514 -0.310 RESID 14 (T): N 117.103 117.103 116.667 0.436 RESID 14 (T): HA 5.589 5.589 4.473 1.116 RESID 14 (T): C 174.610 174.610 174.385 0.225 RESID 14 (T): CA 61.993 61.993 64.538 -2.545 RESID 14 (T): CB 70.185 70.185 69.355 0.830 RESID 14 (T): H 7.685 7.685 7.431 0.254 RESID 15 (V): N 117.127 117.127 120.399 -3.272 RESID 15 (V): HA 5.080 5.080 4.648 0.432 RESID 15 (V): C 173.786 173.786 174.778 -0.992 RESID 15 (V): CA 58.585 58.585 60.400 -1.815 RESID 15 (V): CB 33.823 33.823 33.425 0.398 RESID 15 (V): H 9.154 9.154 8.910 0.244 RESID 16 (F): N 122.697 122.697 129.371 -6.674 RESID 16 (F): HA 5.183 5.183 4.760 0.423 RESID 16 (F): C 174.520 174.520 175.265 -0.745 RESID 16 (F): CA 54.981 54.981 56.567 -1.586 RESID 16 (F): CB 42.266 42.266 39.315 2.951 RESID 16 (F): H 9.359 9.359 8.968 0.391 RESID 17 (C): N 122.356 122.356 128.414 -6.058 RESID 17 (C): HA 5.567 5.567 4.541 1.026 RESID 17 (C): C 173.018 173.018 172.936 0.082 RESID 17 (C): CA 55.708 55.708 57.419 -1.711 RESID 17 (C): CB 30.776 30.776 28.752 2.024 RESID 17 (C): H 8.931 8.931 8.849 0.082 RESID 18 (M): N 117.884 117.884 122.004 -4.120 RESID 18 (M): HA 4.846 4.846 4.839 0.007 RESID 18 (M): C 173.706 173.706 175.815 -2.109 RESID 18 (M): CA 53.623 53.623 53.694 -0.071 RESID 18 (M): CB 31.772 31.772 35.709 -3.937 RESID 18 (M): H 8.818 8.818 8.358 0.460 RESID 19 (Q): N 115.022 115.022 116.156 -1.134 RESID 19 (Q): HA 3.698 3.698 3.896 -0.198 RESID 19 (Q): C 173.403 173.403 174.243 -0.840 RESID 19 (Q): CA 57.009 57.009 56.638 0.371 RESID 19 (Q): CB 27.922 27.922 27.832 0.090 RESID 19 (Q): H 8.463 8.463 8.343 0.120 RESID 20 (L): N 116.032 116.032 118.868 -2.836 RESID 20 (L): HA 4.254 4.254 4.333 -0.079 RESID 20 (L): C 177.827 177.827 177.018 0.809 RESID 20 (L): CA 52.595 52.595 54.189 -1.594 RESID 20 (L): CB 43.258 43.258 42.888 0.370 RESID 20 (L): H 7.685 7.685 7.325 0.360 RESID 21 (A): N 125.644 125.644 121.528 4.116 RESID 21 (A): HA 4.145 4.145 4.225 -0.080 RESID 21 (A): C 178.868 178.868 178.492 0.376 RESID 21 (A): CA 51.661 51.661 52.367 -0.706 RESID 21 (A): CB 19.354 19.354 19.725 -0.371 RESID 21 (A): H 9.473 9.473 8.313 1.160 RESID 22 (A): N 124.495 124.495 124.378 0.117 RESID 22 (A): HA 4.109 4.109 4.296 -0.187 RESID 22 (A): C 179.705 179.705 178.809 0.896 RESID 22 (A): CA 54.560 54.560 54.468 0.092 RESID 22 (A): CB 18.358 18.358 18.919 -0.561 RESID 22 (A): H 8.583 8.583 8.767 -0.184 RESID 23 (R): N 111.716 111.716 115.233 -3.517 RESID 23 (R): HA 4.368 4.368 4.440 -0.072 RESID 23 (R): C 176.243 176.243 175.889 0.354 RESID 23 (R): CA 55.136 55.136 54.695 0.441 RESID 23 (R): CB 29.161 29.161 29.964 -0.803 RESID 23 (R): H 7.905 7.905 8.211 -0.306 RESID 24 (I): N 121.734 121.734 121.976 -0.242 RESID 24 (I): HA 3.892 3.892 3.837 0.055 RESID 24 (I): C 173.297 173.297 174.900 -1.603 RESID 24 (I): CA 61.336 61.336 62.187 -0.851 RESID 24 (I): CB 38.751 38.751 38.902 -0.151 RESID 24 (I): H 7.270 7.270 7.393 -0.123 RESID 25 (R): N 125.810 125.810 126.996 -1.186 RESID 25 (R): HA 4.955 4.955 4.696 0.259 RESID 25 (R): CA 52.417 52.417 52.840 -0.423 RESID 25 (R): CB 30.964 30.964 28.959 2.006 RESID 25 (R): H 8.994 8.994 8.836 0.158 RESID 26 (P): HA 4.060 4.060 4.265 -0.205 RESID 26 (P): CA 66.672 66.672 65.519 1.153 RESID 26 (P): CB 31.460 31.460 32.218 -0.758 RESID 27 (R): N 114.118 114.118 116.915 -2.797 RESID 27 (R): HA 4.240 4.240 4.122 0.118 RESID 27 (R): C 178.376 178.376 177.285 1.091 RESID 27 (R): CA 58.115 58.115 59.127 -1.012 RESID 27 (R): CB 29.541 29.541 29.310 0.231 RESID 27 (R): H 8.362 8.362 8.516 -0.154 RESID 28 (D): N 116.954 116.954 120.412 -3.458 RESID 28 (D): HA 4.461 4.461 4.405 0.056 RESID 28 (D): C 180.328 180.328 178.578 1.750 RESID 28 (D): CA 57.527 57.527 57.350 0.177 RESID 28 (D): CB 41.564 41.564 40.684 0.880 RESID 28 (D): H 7.688 7.688 7.690 -0.002 RESID 29 (L): N 117.931 117.931 117.710 0.221 RESID 29 (L): HA 4.317 4.317 4.075 0.242 RESID 29 (L): C 178.541 178.541 178.518 0.023 RESID 29 (L): CA 56.849 56.849 57.148 -0.299 RESID 29 (L): CB 41.772 41.772 41.088 0.684 RESID 29 (L): H 7.173 7.173 7.408 -0.235 RESID 30 (E): N 121.321 121.321 119.969 1.352 RESID 30 (E): HA 3.788 3.788 4.041 -0.253 RESID 30 (E): C 179.497 179.497 178.610 0.887 RESID 30 (E): CA 60.299 60.299 59.344 0.955 RESID 30 (E): CB 29.672 29.672 29.162 0.510 RESID 30 (E): H 8.632 8.632 7.556 1.076 RESID 31 (E): N 118.162 118.162 119.681 -1.519 RESID 31 (E): HA 4.067 4.067 3.986 0.081 RESID 31 (E): C 179.635 179.635 178.691 0.944 RESID 31 (E): CA 59.357 59.357 59.438 -0.081 RESID 31 (E): CB 29.496 29.496 29.282 0.214 RESID 31 (E): H 8.405 8.405 8.569 -0.164 RESID 32 (F): N 120.127 120.127 118.241 1.886 RESID 32 (F): HA 4.353 4.353 4.149 0.204 RESID 32 (F): C 177.183 177.183 176.738 0.445 RESID 32 (F): CA 60.941 60.941 60.531 0.410 RESID 32 (F): CB 39.922 39.922 38.723 1.199 RESID 32 (F): H 7.767 7.767 7.537 0.230 RESID 33 (F): N 112.879 112.879 116.714 -3.835 RESID 33 (F): HA 4.251 4.251 4.431 -0.180 RESID 33 (F): C 177.304 177.304 177.577 -0.273 RESID 33 (F): CA 61.179 61.179 59.088 2.091 RESID 33 (F): CB 38.580 38.580 38.518 0.062 RESID 33 (F): H 8.489 8.489 7.519 0.970 RESID 34 (S): N 115.870 115.870 116.605 -0.735 RESID 34 (S): HA 5.119 5.119 4.355 0.764 RESID 34 (S): C 175.464 175.464 177.145 -1.681 RESID 34 (S): CA 61.268 61.268 61.039 0.229 RESID 34 (S): CB 62.915 62.915 62.763 0.152 RESID 34 (S): H 7.997 7.997 8.446 -0.449 RESID 35 (T): N 110.934 110.934 117.412 -6.478 RESID 35 (T): HA 4.147 4.147 4.138 0.009 RESID 35 (T): C 176.410 176.410 175.538 0.872 RESID 35 (T): CA 63.756 63.756 64.873 -1.117 RESID 35 (T): CB 68.802 68.802 68.978 -0.176 RESID 35 (T): H 7.188 7.188 7.756 -0.568 RESID 36 (V): N 111.644 111.644 113.131 -1.487 RESID 36 (V): HA 4.623 4.623 4.705 -0.082 RESID 36 (V): C 176.046 176.046 175.184 0.862 RESID 36 (V): CA 60.472 60.472 61.179 -0.707 RESID 36 (V): CB 32.425 32.425 33.789 -1.364 RESID 36 (V): H 7.665 7.665 7.758 -0.093 RESID 37 (G): N 109.343 109.343 108.711 0.632 RESID 37 (G): CA 45.269 45.269 45.008 0.261 RESID 37 (G): H 7.640 7.640 7.416 0.224 RESID 38 (K): N 117.953 117.953 119.776 -1.823 RESID 38 (K): HA 4.539 4.539 4.653 -0.114 RESID 38 (K): CA 55.724 55.724 55.430 0.294 RESID 38 (K): CB 32.875 32.875 34.787 -1.912 RESID 38 (K): H 8.246 8.246 8.477 -0.231 RESID 39 (V): N 128.639 128.639 124.020 4.619 RESID 39 (V): HA 3.685 3.685 4.177 -0.492 RESID 39 (V): CA 62.816 62.816 61.492 1.324 RESID 39 (V): CB 32.992 32.992 33.503 -0.511 RESID 39 (V): H 9.126 9.126 8.423 0.703 RESID 40 (R): N 129.292 129.292 128.662 0.630 RESID 40 (R): HA 4.279 4.279 4.339 -0.060 RESID 40 (R): C 175.643 175.643 175.951 -0.308 RESID 40 (R): CA 56.334 56.334 57.544 -1.210 RESID 40 (R): CB 31.660 31.660 31.563 0.097 RESID 40 (R): H 9.573 9.573 9.042 0.531 RESID 41 (D): N 116.255 116.255 114.457 1.798 RESID 41 (D): HA 4.840 4.840 4.801 0.039 RESID 41 (D): C 173.674 173.674 173.604 0.070 RESID 41 (D): CA 53.705 53.705 53.062 0.643 RESID 41 (D): CB 44.903 44.903 44.642 0.261 RESID 41 (D): H 7.762 7.762 7.810 -0.048 RESID 42 (V): N 122.442 122.442 119.955 2.487 RESID 42 (V): HA 4.635 4.635 4.360 0.275 RESID 42 (V): C 174.714 174.714 175.429 -0.715 RESID 42 (V): CA 61.274 61.274 61.872 -0.598 RESID 42 (V): CB 34.832 34.832 33.136 1.696 RESID 42 (V): H 7.939 7.939 8.393 -0.454 RESID 43 (R): N 126.687 126.687 130.240 -3.553 RESID 43 (R): HA 4.765 4.765 4.659 0.106 RESID 43 (R): C 175.278 175.278 175.391 -0.113 RESID 43 (R): CA 54.378 54.378 54.454 -0.076 RESID 43 (R): CB 32.434 32.434 30.911 1.523 RESID 43 (R): H 9.171 9.171 8.691 0.480 RESID 44 (M): N 123.092 123.092 121.771 1.321 RESID 44 (M): HA 4.906 4.906 4.455 0.451 RESID 44 (M): C 176.360 176.360 175.164 1.196 RESID 44 (M): CA 53.152 53.152 55.849 -2.697 RESID 44 (M): CB 32.940 32.940 33.155 -0.215 RESID 44 (M): H 8.939 8.939 7.985 0.954 RESID 45 (I): N 124.146 124.146 127.304 -3.158 RESID 45 (I): HA 4.460 4.460 4.131 0.329 RESID 45 (I): C 175.961 175.961 176.450 -0.489 RESID 45 (I): CA 59.947 59.947 61.567 -1.620 RESID 45 (I): CB 38.193 38.193 38.113 0.080 RESID 45 (I): H 8.319 8.319 8.350 -0.031 RESID 46 (S): N 121.541 121.541 125.478 -3.937 RESID 46 (S): HA 4.709 4.709 4.377 0.332 RESID 46 (S): C 174.061 174.061 174.030 0.031 RESID 46 (S): CA 57.381 57.381 58.547 -1.166 RESID 46 (S): CB 64.273 64.273 62.597 1.676 RESID 46 (S): H 8.653 8.653 8.855 -0.202 RESID 47 (D): N 123.132 123.132 126.539 -3.407 RESID 47 (D): HA 4.658 4.658 4.710 -0.052 RESID 47 (D): C 177.203 177.203 175.586 1.617 RESID 47 (D): CA 53.662 53.662 54.055 -0.393 RESID 47 (D): CB 41.920 41.920 39.530 2.390 RESID 47 (D): H 8.598 8.598 8.502 0.096 RESID 48 (R): N 122.881 122.881 120.649 2.232 RESID 48 (R): HA 4.207 4.207 4.476 -0.269 RESID 48 (R): C 177.090 177.090 177.339 -0.249 RESID 48 (R): CA 57.206 57.206 56.586 0.620 RESID 48 (R): CB 29.775 29.775 31.278 -1.503 RESID 48 (R): H 8.648 8.648 8.303 0.345 RESID 49 (N): N 117.245 117.245 119.608 -2.363 RESID 49 (N): HA 4.746 4.746 4.481 0.265 RESID 49 (N): C 175.822 175.822 175.971 -0.149 RESID 49 (N): CA 53.592 53.592 54.578 -0.986 RESID 49 (N): CB 38.910 38.910 38.139 0.771 RESID 49 (N): H 8.502 8.502 8.228 0.274 RESID 50 (S): N 114.891 114.891 111.502 3.389 RESID 50 (S): HA 4.429 4.429 4.047 0.382 RESID 50 (S): C 175.339 175.339 173.648 1.691 RESID 50 (S): CA 58.396 58.396 59.303 -0.907 RESID 50 (S): CB 63.681 63.681 62.735 0.946 RESID 50 (S): H 8.158 8.158 8.302 -0.144 RESID 51 (R): N 120.957 120.957 118.049 2.908 RESID 51 (R): HA 4.289 4.289 4.474 -0.185 RESID 51 (R): C 176.845 176.845 175.856 0.989 RESID 51 (R): CA 56.672 56.672 56.649 0.023 RESID 51 (R): CB 29.620 29.620 32.501 -2.881 RESID 51 (R): H 8.451 8.451 8.584 -0.133 RESID 52 (R): N 119.405 119.405 119.876 -0.471 RESID 52 (R): HA 4.420 4.420 4.521 -0.101 RESID 52 (R): CA 55.765 55.765 55.124 0.641 RESID 52 (R): CB 30.875 30.875 31.155 -0.280 RESID 52 (R): H 8.159 8.159 8.409 -0.250 RESID 53 (S): N 116.328 116.328 116.599 -0.271 RESID 53 (S): HA 4.492 4.492 4.366 0.126 RESID 53 (S): CA 58.142 58.142 59.598 -1.456 RESID 53 (S): CB 63.447 63.447 63.300 0.147 RESID 53 (S): H 8.370 8.370 8.561 -0.191 RESID 54 (K): N 122.099 122.099 116.975 5.124 RESID 54 (K): HA 4.499 4.499 4.212 0.287 RESID 54 (K): CA 55.563 55.563 56.696 -1.133 RESID 54 (K): CB 33.079 33.079 30.280 2.799 RESID 54 (K): H 8.374 8.374 8.224 0.150 RESID 55 (G): N 109.513 109.513 104.601 4.912 RESID 55 (G): C 172.962 172.962 172.231 0.731 RESID 55 (G): CA 45.894 45.894 45.810 0.083 RESID 55 (G): H 8.592 8.592 8.049 0.543 RESID 56 (I): N 114.180 114.180 115.733 -1.553 RESID 56 (I): HA 5.012 5.012 5.356 -0.344 RESID 56 (I): C 175.172 175.172 173.506 1.666 RESID 56 (I): CA 58.731 58.731 59.090 -0.359 RESID 56 (I): CB 42.162 42.162 42.107 0.055 RESID 56 (I): H 7.618 7.618 7.517 0.101 RESID 57 (A): N 121.556 121.556 123.708 -2.152 RESID 57 (A): HA 5.120 5.120 4.744 0.376 RESID 57 (A): C 175.094 175.094 174.586 0.508 RESID 57 (A): CA 50.699 50.699 51.565 -0.866 RESID 57 (A): CB 24.170 24.170 22.819 1.351 RESID 57 (A): H 8.308 8.308 8.776 -0.468 RESID 58 (Y): N 118.387 118.387 118.658 -0.271 RESID 58 (Y): HA 5.481 5.481 5.400 0.081 RESID 58 (Y): C 175.537 175.537 175.108 0.429 RESID 58 (Y): CA 56.514 56.514 56.984 -0.470 RESID 58 (Y): CB 40.607 40.607 41.010 -0.403 RESID 58 (Y): H 8.971 8.971 8.169 0.802 RESID 59 (V): N 122.978 122.978 124.405 -1.427 RESID 59 (V): HA 4.376 4.376 4.341 0.035 RESID 59 (V): C 172.631 172.631 175.665 -3.034 RESID 59 (V): CA 61.217 61.217 61.594 -0.377 RESID 59 (V): CB 33.575 33.575 33.327 0.249 RESID 59 (V): H 8.828 8.828 9.179 -0.351 RESID 60 (E): N 128.557 128.557 128.339 0.218 RESID 60 (E): HA 4.851 4.851 4.505 0.345 RESID 60 (E): C 176.210 176.210 175.673 0.537 RESID 60 (E): CA 53.842 53.842 56.277 -2.435 RESID 60 (E): CB 33.103 33.103 30.432 2.671 RESID 60 (E): H 8.774 8.774 8.703 0.071 RESID 61 (F): N 126.659 126.659 123.910 2.749 RESID 61 (F): HA 4.916 4.916 4.538 0.378 RESID 61 (F): C 176.011 176.011 176.206 -0.195 RESID 61 (F): CA 58.586 58.586 59.457 -0.871 RESID 61 (F): CB 41.038 41.038 40.469 0.568 RESID 61 (F): H 9.340 9.340 8.614 0.726 RESID 62 (V): N 118.280 118.280 117.297 0.983 RESID 62 (V): HA 3.743 3.743 4.072 -0.329 RESID 62 (V): C 176.097 176.097 175.357 0.740 RESID 62 (V): CA 65.785 65.785 63.010 2.775 RESID 62 (V): CB 32.811 32.811 32.093 0.718 RESID 62 (V): H 8.184 8.184 8.330 -0.146 RESID 63 (D): N 118.269 118.269 118.410 -0.141 RESID 63 (D): HA 5.192 5.192 4.791 0.401 RESID 63 (D): C 176.648 176.648 176.548 0.100 RESID 63 (D): CA 52.639 52.639 52.898 -0.259 RESID 63 (D): CB 44.569 44.569 43.583 0.987 RESID 63 (D): H 8.708 8.708 7.689 1.019 RESID 64 (V): N 121.961 121.961 124.994 -3.033 RESID 64 (V): HA 3.811 3.811 3.700 0.111 RESID 64 (V): C 178.439 178.439 176.562 1.877 RESID 64 (V): CA 64.819 64.819 65.262 -0.443 RESID 64 (V): CB 32.050 32.050 31.961 0.089 RESID 64 (V): H 8.609 8.609 8.705 -0.096 RESID 65 (S): N 115.305 115.305 114.843 0.462 RESID 65 (S): HA 4.143 4.143 4.345 -0.202 RESID 65 (S): C 176.285 176.285 175.732 0.553 RESID 65 (S): CA 60.158 60.158 60.282 -0.124 RESID 65 (S): CB 62.066 62.066 62.845 -0.779 RESID 65 (S): H 8.492 8.492 8.704 -0.212 RESID 66 (S): N 116.053 116.053 117.729 -1.676 RESID 66 (S): HA 4.024 4.024 4.127 -0.103 RESID 66 (S): C 174.528 174.528 174.748 -0.220 RESID 66 (S): CA 60.749 60.749 59.786 0.963 RESID 66 (S): CB 63.063 63.063 61.932 1.131 RESID 66 (S): H 7.414 7.414 7.460 -0.046 RESID 67 (V): N 119.830 119.830 122.886 -3.056 RESID 67 (V): HA 3.320 3.320 3.688 -0.368 RESID 67 (V): CA 69.038 69.038 67.792 1.246 RESID 67 (V): CB 29.198 29.198 28.724 0.474 RESID 67 (V): H 7.611 7.611 7.209 0.402 RESID 68 (P): HA 4.265 4.265 4.272 -0.008 RESID 68 (P): C 180.457 180.457 178.787 1.670 RESID 68 (P): CA 65.072 65.072 65.470 -0.398 RESID 68 (P): CB 30.738 30.738 31.207 -0.469 RESID 69 (L): N 115.334 115.334 120.371 -5.037 RESID 69 (L): HA 4.099 4.099 3.988 0.111 RESID 69 (L): C 179.450 179.450 178.873 0.577 RESID 69 (L): CA 56.442 56.442 57.338 -0.896 RESID 69 (L): CB 41.122 41.122 41.731 -0.609 RESID 69 (L): H 6.284 6.284 7.241 -0.957 RESID 70 (A): N 122.703 122.703 121.689 1.014 RESID 70 (A): HA 4.175 4.175 4.242 -0.067 RESID 70 (A): C 180.611 180.611 180.193 0.418 RESID 70 (A): CA 54.895 54.895 55.043 -0.148 RESID 70 (A): CB 19.544 19.544 18.155 1.389 RESID 70 (A): H 8.342 8.342 8.057 0.285 RESID 71 (I): N 118.692 118.692 118.549 0.143 RESID 71 (I): HA 4.265 4.265 3.721 0.544 RESID 71 (I): C 179.971 179.971 177.936 2.035 RESID 71 (I): CA 65.117 65.117 65.000 0.117 RESID 71 (I): CB 38.600 38.600 37.644 0.956 RESID 71 (I): H 8.255 8.255 7.993 0.262 RESID 72 (G): N 106.417 106.417 105.571 0.846 RESID 72 (G): C 174.590 174.590 175.287 -0.697 RESID 72 (G): CA 45.891 45.891 46.391 -0.500 RESID 72 (G): H 7.635 7.635 7.909 -0.274 RESID 73 (L): N 120.383 120.383 119.989 0.394 RESID 73 (L): HA 4.411 4.411 4.663 -0.252 RESID 73 (L): C 176.338 176.338 178.204 -1.866 RESID 73 (L): CA 54.949 54.949 54.567 0.382 RESID 73 (L): CB 40.593 40.593 42.169 -1.576 RESID 73 (L): H 7.767 7.767 7.495 0.272 RESID 74 (T): N 115.157 115.157 116.635 -1.478 RESID 74 (T): HA 4.060 4.060 4.282 -0.222 RESID 74 (T): C 175.656 175.656 176.111 -0.455 RESID 74 (T): CA 66.177 66.177 66.400 -0.222 RESID 74 (T): CB 69.821 69.821 68.763 1.058 RESID 74 (T): H 7.731 7.731 7.667 0.064 RESID 75 (G): N 117.587 117.587 107.313 10.274 RESID 75 (G): CA 44.625 44.625 44.224 0.401 RESID 75 (G): H 9.519 9.519 8.250 1.269 RESID 76 (Q): N 120.027 120.027 120.125 -0.098 RESID 76 (Q): HA 4.314 4.314 4.338 -0.024 RESID 76 (Q): C 175.015 175.015 174.851 0.164 RESID 76 (Q): CA 55.819 55.819 55.963 -0.144 RESID 76 (Q): CB 28.220 28.220 29.999 -1.779 RESID 76 (Q): H 8.319 8.319 7.767 0.552 RESID 77 (R): N 118.759 118.759 115.477 3.282 RESID 77 (R): HA 4.131 4.131 4.593 -0.462 RESID 77 (R): C 176.209 176.209 175.297 0.912 RESID 77 (R): CA 56.091 56.091 55.299 0.792 RESID 77 (R): CB 31.364 31.364 29.946 1.418 RESID 77 (R): H 8.544 8.544 8.477 0.067 RESID 78 (V): N 123.886 123.886 122.937 0.949 RESID 78 (V): HA 3.835 3.835 4.040 -0.205 RESID 78 (V): C 176.570 176.570 176.483 0.087 RESID 78 (V): CA 61.470 61.470 63.121 -1.651 RESID 78 (V): CB 32.202 32.202 31.457 0.744 RESID 78 (V): H 8.015 8.015 7.649 0.366 RESID 79 (L): N 129.331 129.331 125.484 3.847 RESID 79 (L): HA 3.832 3.832 3.855 -0.023 RESID 79 (L): CA 55.773 55.773 55.661 0.112 RESID 79 (L): CB 39.541 39.541 39.843 -0.302 RESID 79 (L): H 9.570 9.570 8.858 0.712 RESID 80 (G): N 100.301 100.301 104.742 -4.441 RESID 80 (G): CA 45.229 45.229 44.592 0.637 RESID 80 (G): H 8.316 8.316 7.814 0.502 RESID 81 (V): N 122.763 122.763 122.124 0.639 RESID 81 (V): HA 4.637 4.637 4.389 0.248 RESID 81 (V): CA 59.355 59.355 59.286 0.069 RESID 81 (V): CB 34.897 34.897 32.526 2.371 RESID 81 (V): H 7.632 7.632 7.772 -0.140 RESID 82 (P): HA 4.332 4.332 4.567 -0.235 RESID 82 (P): C 175.005 175.005 175.456 -0.451 RESID 82 (P): CA 62.503 62.503 61.899 0.604 RESID 82 (P): CB 31.280 31.280 32.926 -1.646 RESID 83 (I): N 126.022 126.022 117.760 8.262 RESID 83 (I): HA 4.626 4.626 4.754 -0.128 RESID 83 (I): C 175.679 175.679 174.603 1.076 RESID 83 (I): CA 60.969 60.969 58.290 2.679 RESID 83 (I): CB 40.913 40.913 41.791 -0.878 RESID 83 (I): H 8.391 8.391 7.498 0.893 RESID 84 (I): N 125.284 125.284 127.148 -1.864 RESID 84 (I): HA 4.433 4.433 4.222 0.211 RESID 84 (I): C 174.418 174.418 177.515 -3.097 RESID 84 (I): CA 61.313 61.313 59.571 1.742 RESID 84 (I): CB 39.900 39.900 37.202 2.698 RESID 84 (I): H 7.842 7.842 7.922 -0.080 RESID 85 (V): N 128.143 128.143 121.784 6.359 RESID 85 (V): HA 3.617 3.617 3.868 -0.251 RESID 85 (V): CA 64.887 64.887 64.101 0.786 RESID 85 (V): CB 34.069 34.069 31.644 2.425 RESID 85 (V): H 8.400 8.400 8.570 -0.170 RESID 86 (Q): N 122.965 122.965 119.004 3.961 RESID 86 (Q): HA 4.903 4.903 4.249 0.654 RESID 86 (Q): C 175.590 175.590 176.521 -0.931 RESID 86 (Q): CA 60.756 60.756 57.256 3.500 RESID 86 (Q): CB 34.013 34.013 29.320 4.692 RESID 86 (Q): H 9.242 9.242 8.004 1.238 RESID 87 (A): N 123.174 123.174 119.609 3.565 RESID 87 (A): HA 4.356 4.356 4.143 0.213 RESID 87 (A): C 178.095 178.095 176.518 1.577 RESID 87 (A): CA 52.825 52.825 52.979 -0.154 RESID 87 (A): CB 18.534 18.534 18.309 0.225 RESID 87 (A): H 8.907 8.907 7.978 0.929 RESID 88 (S): N 114.952 114.952 116.261 -1.309 RESID 88 (S): HA 4.294 4.294 4.763 -0.469 RESID 88 (S): C 175.470 175.470 173.891 1.579 RESID 88 (S): CA 59.617 59.617 57.793 1.824 RESID 88 (S): CB 63.409 63.409 63.156 0.253 RESID 88 (S): H 8.343 8.343 8.740 -0.397 RESID 89 (Q): N 121.151 121.151 120.381 0.770 RESID 89 (Q): HA 4.313 4.313 4.301 0.012 RESID 89 (Q): C 175.838 175.838 175.609 0.229 RESID 89 (Q): CA 55.286 55.286 56.100 -0.814 RESID 89 (Q): CB 29.333 29.333 29.706 -0.373 RESID 89 (Q): H 8.348 8.348 8.238 0.110 RESID 90 (A): N 124.942 124.942 122.244 2.698 RESID 90 (A): HA 4.203 4.203 4.509 -0.306 RESID 90 (A): C 178.381 178.381 177.428 0.953 RESID 90 (A): CA 52.762 52.762 51.520 1.242 RESID 90 (A): CB 19.071 19.071 20.354 -1.283 RESID 90 (A): H 8.245 8.245 8.290 -0.045 RESID 91 (E): N 119.604 119.604 120.965 -1.361 RESID 91 (E): HA 4.153 4.153 4.364 -0.211 RESID 91 (E): C 176.986 176.986 175.406 1.580 RESID 91 (E): CA 56.535 56.535 56.643 -0.108 RESID 91 (E): CB 30.029 30.029 28.197 1.832 RESID 91 (E): H 8.414 8.414 8.551 -0.137 RESID 92 (K): N 121.284 121.284 119.744 1.540 RESID 92 (K): HA 4.290 4.290 4.614 -0.324 RESID 92 (K): C 176.699 176.699 174.871 1.828 RESID 92 (K): CA 56.042 56.042 55.776 0.266 RESID 92 (K): CB 32.705 32.705 34.944 -2.239 RESID 92 (K): H 8.212 8.212 7.707 0.505 RESID 93 (N): N 119.221 119.221 121.637 -2.416 RESID 93 (N): HA 4.700 4.700 4.843 -0.143 RESID 93 (N): C 174.424 174.424 174.298 0.126 RESID 93 (N): CA 53.110 53.110 53.078 0.032 RESID 93 (N): CB 38.726 38.726 39.815 -1.089 RESID 93 (N): H 8.370 8.370 8.528 -0.158 N HA C CA CB H RESID 3 (M): ----- -0.076 0.038 -0.906 0.227 ----- RESID 4 (N): 2.744 -0.106 0.641 0.391 -1.509 0.495 RESID 5 (L): 1.324 -0.075 0.989 -0.096 0.607 -0.270 RESID 6 (T): 1.819 -0.180 ----- 1.619 -2.479 0.745 RESID 7 (P): ----- -0.095 ----- 0.214 -0.492 ----- RESID 8 (E): -1.132 -0.062 ----- 1.215 -0.215 0.622 RESID 9 (E): 1.438 -0.043 1.174 -0.426 0.983 0.229 RESID 10 (R): 1.128 -0.195 1.852 0.661 -0.151 0.802 RESID 11 (D): 3.444 -0.043 2.261 0.516 -0.763 1.002 RESID 12 (A): 1.937 -0.037 -0.632 1.357 -0.153 0.414 RESID 13 (R): -3.846 0.173 -2.234 -0.324 1.014 -0.310 RESID 14 (T): 0.436 1.116 0.225 -2.545 0.830 0.254 RESID 15 (V): -3.272 0.432 -0.992 -1.815 0.398 0.244 RESID 16 (F): -6.674 0.423 -0.745 -1.586 2.951 0.391 RESID 17 (C): -6.058 1.026 0.082 -1.711 2.024 0.082 RESID 18 (M): -4.120 0.007 -2.109 -0.071 -3.937 0.460 RESID 19 (Q): -1.134 -0.198 -0.840 0.371 0.090 0.120 RESID 20 (L): -2.836 -0.079 0.809 -1.594 0.370 0.360 RESID 21 (A): 4.116 -0.080 0.376 -0.706 -0.371 1.160 RESID 22 (A): 0.117 -0.187 0.896 0.092 -0.561 -0.184 RESID 23 (R): -3.517 -0.072 0.354 0.441 -0.803 -0.306 RESID 24 (I): -0.242 0.055 -1.603 -0.851 -0.151 -0.123 RESID 25 (R): -1.186 0.259 ----- -0.423 2.006 0.158 RESID 26 (P): ----- -0.205 ----- 1.153 -0.758 ----- RESID 27 (R): -2.797 0.118 1.091 -1.012 0.231 -0.154 RESID 28 (D): -3.458 0.056 1.750 0.177 0.880 -0.002 RESID 29 (L): 0.221 0.242 0.023 -0.299 0.684 -0.235 RESID 30 (E): 1.352 -0.253 0.887 0.955 0.510 1.076 RESID 31 (E): -1.519 0.081 0.944 -0.081 0.214 -0.164 RESID 32 (F): 1.886 0.204 0.445 0.410 1.199 0.230 RESID 33 (F): -3.835 -0.180 -0.273 2.091 0.062 0.970 RESID 34 (S): -0.735 0.764 -1.681 0.229 0.152 -0.449 RESID 35 (T): -6.478 0.009 0.872 -1.117 -0.176 -0.568 RESID 36 (V): -1.487 -0.082 0.862 -0.707 -1.364 -0.093 RESID 37 (G): 0.632 ----- ----- 0.261 ----- 0.224 RESID 38 (K): -1.823 -0.114 ----- 0.294 -1.912 -0.231 RESID 39 (V): 4.619 -0.492 ----- 1.324 -0.511 0.703 RESID 40 (R): 0.630 -0.060 -0.308 -1.210 0.097 0.531 RESID 41 (D): 1.798 0.039 0.070 0.643 0.261 -0.048 RESID 42 (V): 2.487 0.275 -0.715 -0.598 1.696 -0.454 RESID 43 (R): -3.553 0.106 -0.113 -0.076 1.523 0.480 RESID 44 (M): 1.321 0.451 1.196 -2.697 -0.215 0.954 RESID 45 (I): -3.158 0.329 -0.489 -1.620 0.080 -0.031 RESID 46 (S): -3.937 0.332 0.031 -1.166 1.676 -0.202 RESID 47 (D): -3.407 -0.052 1.617 -0.393 2.390 0.096 RESID 48 (R): 2.232 -0.269 -0.249 0.620 -1.503 0.345 RESID 49 (N): -2.363 0.265 -0.149 -0.986 0.771 0.274 RESID 50 (S): 3.389 0.382 1.691 -0.907 0.946 -0.144 RESID 51 (R): 2.908 -0.185 0.989 0.023 -2.881 -0.133 RESID 52 (R): -0.471 -0.101 ----- 0.641 -0.280 -0.250 RESID 53 (S): -0.271 0.126 ----- -1.456 0.147 -0.191 RESID 54 (K): 5.124 0.287 ----- -1.133 2.799 0.150 RESID 55 (G): 4.912 ----- 0.731 0.083 ----- 0.543 RESID 56 (I): -1.553 -0.344 1.666 -0.359 0.055 0.101 RESID 57 (A): -2.152 0.376 0.508 -0.866 1.351 -0.468 RESID 58 (Y): -0.271 0.081 0.429 -0.470 -0.403 0.802 RESID 59 (V): -1.427 0.035 -3.034 -0.377 0.249 -0.351 RESID 60 (E): 0.218 0.345 0.537 -2.435 2.671 0.071 RESID 61 (F): 2.749 0.378 -0.195 -0.871 0.568 0.726 RESID 62 (V): 0.983 -0.329 0.740 2.775 0.718 -0.146 RESID 63 (D): -0.141 0.401 0.100 -0.259 0.987 1.019 RESID 64 (V): -3.033 0.111 1.877 -0.443 0.089 -0.096 RESID 65 (S): 0.462 -0.202 0.553 -0.124 -0.779 -0.212 RESID 66 (S): -1.676 -0.103 -0.220 0.963 1.131 -0.046 RESID 67 (V): -3.056 -0.368 ----- 1.246 0.474 0.402 RESID 68 (P): ----- -0.008 1.670 -0.398 -0.469 ----- RESID 69 (L): -5.037 0.111 0.577 -0.896 -0.609 -0.957 RESID 70 (A): 1.014 -0.067 0.418 -0.148 1.389 0.285 RESID 71 (I): 0.143 0.544 2.035 0.117 0.956 0.262 RESID 72 (G): 0.846 ----- -0.697 -0.500 ----- -0.274 RESID 73 (L): 0.394 -0.252 -1.866 0.382 -1.576 0.272 RESID 74 (T): -1.478 -0.222 -0.455 -0.222 1.058 0.064 RESID 75 (G): 10.274 ----- ----- 0.401 ----- 1.269 RESID 76 (Q): -0.098 -0.024 0.164 -0.144 -1.779 0.552 RESID 77 (R): 3.282 -0.462 0.912 0.792 1.418 0.067 RESID 78 (V): 0.949 -0.205 0.087 -1.651 0.744 0.366 RESID 79 (L): 3.847 -0.023 ----- 0.112 -0.302 0.712 RESID 80 (G): -4.441 ----- ----- 0.637 ----- 0.502 RESID 81 (V): 0.639 0.248 ----- 0.069 2.371 -0.140 RESID 82 (P): ----- -0.235 -0.451 0.604 -1.646 ----- RESID 83 (I): 8.262 -0.128 1.076 2.679 -0.878 0.893 RESID 84 (I): -1.864 0.211 -3.097 1.742 2.698 -0.080 RESID 85 (V): 6.359 -0.251 ----- 0.786 2.425 -0.170 RESID 86 (Q): 3.961 0.654 -0.931 3.500 4.692 1.238 RESID 87 (A): 3.565 0.213 1.577 -0.154 0.225 0.929 RESID 88 (S): -1.309 -0.469 1.579 1.824 0.253 -0.397 RESID 89 (Q): 0.770 0.012 0.229 -0.814 -0.373 0.110 RESID 90 (A): 2.698 -0.306 0.953 1.242 -1.283 -0.045 RESID 91 (E): -1.361 -0.211 1.580 -0.108 1.832 -0.137 RESID 92 (K): 1.540 -0.324 1.828 0.266 -2.239 0.505 RESID 93 (N): -2.416 -0.143 0.126 0.032 -1.089 -0.158 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 86 Average Difference: -0.004 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 87 Average Difference: -0.035 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 75 Average Difference: -0.274 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 92 Average Difference: 0.037 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 87 Average Difference: -0.243 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 86 Average Difference: -0.198 +/- 0.464 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.209 0.484 RESID 2 (H): C 175.244 175.244 174.554 0.690 RESID 2 (H): CA 55.849 55.849 56.436 -0.587 RESID 2 (H): CB 30.165 30.165 29.081 1.084 RESID 3 (M): HA 4.464 4.464 4.158 0.306 RESID 3 (M): C 175.896 175.896 175.316 0.580 RESID 3 (M): CA 55.188 55.188 55.580 -0.392 RESID 3 (M): CB 32.736 32.736 32.943 -0.207 RESID 4 (N): N 120.610 120.610 119.077 1.533 RESID 4 (N): HA 4.752 4.752 4.771 -0.019 RESID 4 (N): C 175.033 175.033 175.637 -0.604 RESID 4 (N): CA 52.728 52.728 52.823 -0.095 RESID 4 (N): CB 38.604 38.604 38.975 -0.371 RESID 4 (N): H 8.564 8.564 8.275 0.289 RESID 5 (L): N 122.314 122.314 122.722 -0.408 RESID 5 (L): HA 4.610 4.610 4.473 0.137 RESID 5 (L): C 178.178 178.178 176.999 1.179 RESID 5 (L): CA 54.305 54.305 55.650 -1.345 RESID 5 (L): CB 43.343 43.343 42.613 0.730 RESID 5 (L): H 8.046 8.046 8.364 -0.318 RESID 6 (T): N 115.483 115.483 118.394 -2.911 RESID 6 (T): HA 4.626 4.626 4.664 -0.038 RESID 6 (T): CA 60.039 60.039 58.804 1.235 RESID 6 (T): CB 68.119 68.119 69.935 -1.816 RESID 6 (T): H 8.948 8.948 8.219 0.729 RESID 7 (P): HA 4.143 4.143 4.290 -0.147 RESID 7 (P): CA 65.573 65.573 64.926 0.647 RESID 7 (P): CB 31.640 31.640 32.101 -0.461 RESID 8 (E): N 116.691 116.691 119.043 -2.352 RESID 8 (E): HA 4.111 4.111 4.047 0.064 RESID 8 (E): CA 59.572 59.572 59.724 -0.152 RESID 8 (E): CB 28.889 28.889 29.043 -0.154 RESID 8 (E): H 8.753 8.753 8.131 0.622 RESID 9 (E): N 121.235 121.235 118.545 2.690 RESID 9 (E): HA 4.041 4.041 4.103 -0.062 RESID 9 (E): C 180.194 180.194 177.339 2.855 RESID 9 (E): CA 58.527 58.527 58.200 0.327 RESID 9 (E): CB 30.566 30.566 29.663 0.903 RESID 9 (E): H 7.823 7.823 7.786 0.037 RESID 10 (R): N 120.373 120.373 117.234 3.139 RESID 10 (R): HA 3.887 3.887 4.217 -0.330 RESID 10 (R): C 180.714 180.714 178.730 1.984 RESID 10 (R): CA 59.785 59.785 58.474 1.311 RESID 10 (R): CB 29.871 29.871 30.538 -0.667 RESID 10 (R): H 8.363 8.363 7.299 1.064 RESID 11 (D): N 123.103 123.103 121.144 1.959 RESID 11 (D): HA 4.314 4.314 4.425 -0.111 RESID 11 (D): C 179.081 179.081 177.636 1.445 RESID 11 (D): CA 57.683 57.683 57.682 0.001 RESID 11 (D): CB 40.022 40.022 40.831 -0.809 RESID 11 (D): H 8.709 8.709 8.121 0.588 RESID 12 (A): N 119.926 119.926 120.087 -0.161 RESID 12 (A): HA 4.243 4.243 4.278 -0.035 RESID 12 (A): C 177.593 177.593 177.923 -0.330 RESID 12 (A): CA 53.808 53.808 53.193 0.615 RESID 12 (A): CB 18.341 18.341 18.530 -0.189 RESID 12 (A): H 7.615 7.615 7.896 -0.281 RESID 13 (R): N 113.504 113.504 117.425 -3.921 RESID 13 (R): HA 4.427 4.427 4.141 0.286 RESID 13 (R): C 174.905 174.905 177.068 -2.163 RESID 13 (R): CA 55.588 55.588 58.511 -2.923 RESID 13 (R): CB 30.789 30.789 30.680 0.109 RESID 13 (R): H 7.204 7.204 7.540 -0.336 RESID 14 (T): N 117.103 117.103 115.011 2.092 RESID 14 (T): HA 5.589 5.589 4.642 0.947 RESID 14 (T): C 174.610 174.610 174.273 0.337 RESID 14 (T): CA 61.993 61.993 63.178 -1.185 RESID 14 (T): CB 70.185 70.185 70.029 0.156 RESID 14 (T): H 7.685 7.685 7.543 0.142 RESID 15 (V): N 117.127 117.127 120.276 -3.149 RESID 15 (V): HA 5.080 5.080 4.693 0.387 RESID 15 (V): C 173.786 173.786 174.700 -0.914 RESID 15 (V): CA 58.585 58.585 59.596 -1.011 RESID 15 (V): CB 33.823 33.823 33.297 0.526 RESID 15 (V): H 9.154 9.154 8.544 0.610 RESID 16 (F): N 122.697 122.697 128.890 -6.193 RESID 16 (F): HA 5.183 5.183 4.647 0.536 RESID 16 (F): C 174.520 174.520 175.390 -0.870 RESID 16 (F): CA 54.981 54.981 56.612 -1.631 RESID 16 (F): CB 42.266 42.266 39.541 2.724 RESID 16 (F): H 9.359 9.359 8.980 0.379 RESID 17 (C): N 122.356 122.356 127.521 -5.165 RESID 17 (C): HA 5.567 5.567 4.530 1.037 RESID 17 (C): C 173.018 173.018 173.028 -0.010 RESID 17 (C): CA 55.708 55.708 57.855 -2.147 RESID 17 (C): CB 30.776 30.776 31.000 -0.224 RESID 17 (C): H 8.931 8.931 8.948 -0.017 RESID 18 (M): N 117.884 117.884 122.857 -4.973 RESID 18 (M): HA 4.846 4.846 4.487 0.359 RESID 18 (M): C 173.706 173.706 174.857 -1.151 RESID 18 (M): CA 53.623 53.623 54.773 -1.150 RESID 18 (M): CB 31.772 31.772 32.464 -0.692 RESID 18 (M): H 8.818 8.818 8.672 0.146 RESID 19 (Q): N 115.022 115.022 117.703 -2.681 RESID 19 (Q): HA 3.698 3.698 4.413 -0.715 RESID 19 (Q): C 173.403 173.403 174.737 -1.334 RESID 19 (Q): CA 57.009 57.009 54.787 2.222 RESID 19 (Q): CB 27.922 27.922 31.453 -3.531 RESID 19 (Q): H 8.463 8.463 7.841 0.622 RESID 20 (L): N 116.032 116.032 121.495 -5.463 RESID 20 (L): HA 4.254 4.254 4.215 0.039 RESID 20 (L): C 177.827 177.827 177.331 0.496 RESID 20 (L): CA 52.595 52.595 54.903 -2.308 RESID 20 (L): CB 43.258 43.258 42.608 0.650 RESID 20 (L): H 7.685 7.685 7.232 0.453 RESID 21 (A): N 125.644 125.644 123.312 2.332 RESID 21 (A): HA 4.145 4.145 4.221 -0.076 RESID 21 (A): C 178.868 178.868 178.181 0.687 RESID 21 (A): CA 51.661 51.661 52.300 -0.639 RESID 21 (A): CB 19.354 19.354 19.629 -0.275 RESID 21 (A): H 9.473 9.473 8.413 1.060 RESID 22 (A): N 124.495 124.495 124.086 0.409 RESID 22 (A): HA 4.109 4.109 4.027 0.082 RESID 22 (A): C 179.705 179.705 178.483 1.222 RESID 22 (A): CA 54.560 54.560 54.320 0.240 RESID 22 (A): CB 18.358 18.358 18.910 -0.552 RESID 22 (A): H 8.583 8.583 8.711 -0.128 RESID 23 (R): N 111.716 111.716 117.259 -5.543 RESID 23 (R): HA 4.368 4.368 4.427 -0.059 RESID 23 (R): C 176.243 176.243 175.327 0.916 RESID 23 (R): CA 55.136 55.136 54.941 0.195 RESID 23 (R): CB 29.161 29.161 29.309 -0.148 RESID 23 (R): H 7.905 7.905 8.097 -0.192 RESID 24 (I): N 121.734 121.734 121.035 0.699 RESID 24 (I): HA 3.892 3.892 3.858 0.034 RESID 24 (I): C 173.297 173.297 175.938 -2.641 RESID 24 (I): CA 61.336 61.336 61.270 0.066 RESID 24 (I): CB 38.751 38.751 38.998 -0.247 RESID 24 (I): H 7.270 7.270 7.831 -0.561 RESID 25 (R): N 125.810 125.810 125.383 0.427 RESID 25 (R): HA 4.955 4.955 4.744 0.211 RESID 25 (R): CA 52.417 52.417 53.482 -1.065 RESID 25 (R): CB 30.964 30.964 31.798 -0.834 RESID 25 (R): H 8.994 8.994 8.283 0.711 RESID 26 (P): HA 4.060 4.060 4.494 -0.434 RESID 26 (P): CA 66.672 66.672 65.152 1.520 RESID 26 (P): CB 31.460 31.460 32.427 -0.967 RESID 27 (R): N 114.118 114.118 118.977 -4.859 RESID 27 (R): HA 4.240 4.240 4.095 0.145 RESID 27 (R): C 178.376 178.376 177.689 0.687 RESID 27 (R): CA 58.115 58.115 59.517 -1.403 RESID 27 (R): CB 29.541 29.541 29.689 -0.148 RESID 27 (R): H 8.362 8.362 8.377 -0.015 RESID 28 (D): N 116.954 116.954 118.832 -1.878 RESID 28 (D): HA 4.461 4.461 4.357 0.104 RESID 28 (D): C 180.328 180.328 178.495 1.833 RESID 28 (D): CA 57.527 57.527 57.705 -0.177 RESID 28 (D): CB 41.564 41.564 40.012 1.552 RESID 28 (D): H 7.688 7.688 8.457 -0.769 RESID 29 (L): N 117.931 117.931 118.042 -0.111 RESID 29 (L): HA 4.317 4.317 3.965 0.352 RESID 29 (L): C 178.541 178.541 178.608 -0.067 RESID 29 (L): CA 56.849 56.849 57.976 -1.127 RESID 29 (L): CB 41.772 41.772 41.844 -0.072 RESID 29 (L): H 7.173 7.173 7.463 -0.290 RESID 30 (E): N 121.321 121.321 117.925 3.396 RESID 30 (E): HA 3.788 3.788 4.031 -0.243 RESID 30 (E): C 179.497 179.497 178.712 0.785 RESID 30 (E): CA 60.299 60.299 59.061 1.238 RESID 30 (E): CB 29.672 29.672 28.788 0.884 RESID 30 (E): H 8.632 8.632 7.743 0.889 RESID 31 (E): N 118.162 118.162 119.644 -1.482 RESID 31 (E): HA 4.067 4.067 4.136 -0.069 RESID 31 (E): C 179.635 179.635 179.097 0.538 RESID 31 (E): CA 59.357 59.357 58.724 0.633 RESID 31 (E): CB 29.496 29.496 29.100 0.396 RESID 31 (E): H 8.405 8.405 8.522 -0.117 RESID 32 (F): N 120.127 120.127 120.015 0.112 RESID 32 (F): HA 4.353 4.353 4.179 0.174 RESID 32 (F): C 177.183 177.183 176.361 0.822 RESID 32 (F): CA 60.941 60.941 60.165 0.776 RESID 32 (F): CB 39.922 39.922 38.749 1.173 RESID 32 (F): H 7.767 7.767 7.657 0.110 RESID 33 (F): N 112.879 112.879 116.743 -3.864 RESID 33 (F): HA 4.251 4.251 4.555 -0.304 RESID 33 (F): C 177.304 177.304 177.827 -0.523 RESID 33 (F): CA 61.179 61.179 58.751 2.428 RESID 33 (F): CB 38.580 38.580 39.087 -0.507 RESID 33 (F): H 8.489 8.489 7.470 1.019 RESID 34 (S): N 115.870 115.870 115.671 0.199 RESID 34 (S): HA 5.119 5.119 4.461 0.658 RESID 34 (S): C 175.464 175.464 176.594 -1.130 RESID 34 (S): CA 61.268 61.268 61.101 0.167 RESID 34 (S): CB 62.915 62.915 63.010 -0.095 RESID 34 (S): H 7.997 7.997 8.766 -0.769 RESID 35 (T): N 110.934 110.934 115.024 -4.090 RESID 35 (T): HA 4.147 4.147 4.333 -0.186 RESID 35 (T): C 176.410 176.410 175.044 1.366 RESID 35 (T): CA 63.756 63.756 63.806 -0.050 RESID 35 (T): CB 68.802 68.802 68.525 0.277 RESID 35 (T): H 7.188 7.188 7.851 -0.663 RESID 36 (V): N 111.644 111.644 115.458 -3.814 RESID 36 (V): HA 4.623 4.623 4.664 -0.041 RESID 36 (V): C 176.046 176.046 174.506 1.540 RESID 36 (V): CA 60.472 60.472 60.604 -0.132 RESID 36 (V): CB 32.425 32.425 33.297 -0.872 RESID 36 (V): H 7.665 7.665 7.768 -0.103 RESID 37 (G): N 109.343 109.343 108.407 0.936 RESID 37 (G): CA 45.269 45.269 45.682 -0.413 RESID 37 (G): H 7.640 7.640 7.279 0.361 RESID 38 (K): N 117.953 117.953 119.547 -1.594 RESID 38 (K): HA 4.539 4.539 4.576 -0.037 RESID 38 (K): CA 55.724 55.724 55.801 -0.077 RESID 38 (K): CB 32.875 32.875 35.963 -3.088 RESID 38 (K): H 8.246 8.246 8.604 -0.358 RESID 39 (V): N 128.639 128.639 124.283 4.356 RESID 39 (V): HA 3.685 3.685 4.347 -0.662 RESID 39 (V): CA 62.816 62.816 61.545 1.271 RESID 39 (V): CB 32.992 32.992 32.476 0.516 RESID 39 (V): H 9.126 9.126 8.665 0.461 RESID 40 (R): N 129.292 129.292 128.082 1.210 RESID 40 (R): HA 4.279 4.279 4.227 0.052 RESID 40 (R): C 175.643 175.643 175.652 -0.009 RESID 40 (R): CA 56.334 56.334 57.273 -0.939 RESID 40 (R): CB 31.660 31.660 31.317 0.343 RESID 40 (R): H 9.573 9.573 9.073 0.500 RESID 41 (D): N 116.255 116.255 113.799 2.456 RESID 41 (D): HA 4.840 4.840 4.716 0.124 RESID 41 (D): C 173.674 173.674 173.539 0.135 RESID 41 (D): CA 53.705 53.705 53.517 0.188 RESID 41 (D): CB 44.903 44.903 44.424 0.479 RESID 41 (D): H 7.762 7.762 7.691 0.071 RESID 42 (V): N 122.442 122.442 120.278 2.164 RESID 42 (V): HA 4.635 4.635 4.445 0.190 RESID 42 (V): C 174.714 174.714 173.935 0.779 RESID 42 (V): CA 61.274 61.274 61.446 -0.172 RESID 42 (V): CB 34.832 34.832 34.699 0.133 RESID 42 (V): H 7.939 7.939 8.323 -0.384 RESID 43 (R): N 126.687 126.687 130.187 -3.500 RESID 43 (R): HA 4.765 4.765 4.769 -0.004 RESID 43 (R): C 175.278 175.278 174.760 0.518 RESID 43 (R): CA 54.378 54.378 55.459 -1.081 RESID 43 (R): CB 32.434 32.434 32.289 0.145 RESID 43 (R): H 9.171 9.171 9.171 -0.000 RESID 44 (M): N 123.092 123.092 124.023 -0.931 RESID 44 (M): HA 4.906 4.906 4.777 0.129 RESID 44 (M): C 176.360 176.360 176.579 -0.219 RESID 44 (M): CA 53.152 53.152 55.342 -2.190 RESID 44 (M): CB 32.940 32.940 34.346 -1.407 RESID 44 (M): H 8.939 8.939 8.853 0.086 RESID 45 (I): N 124.146 124.146 125.319 -1.173 RESID 45 (I): HA 4.460 4.460 4.247 0.213 RESID 45 (I): C 175.961 175.961 175.156 0.805 RESID 45 (I): CA 59.947 59.947 61.372 -1.425 RESID 45 (I): CB 38.193 38.193 35.891 2.302 RESID 45 (I): H 8.319 8.319 8.735 -0.416 RESID 46 (S): N 121.541 121.541 120.089 1.452 RESID 46 (S): HA 4.709 4.709 4.487 0.222 RESID 46 (S): C 174.061 174.061 173.776 0.285 RESID 46 (S): CA 57.381 57.381 58.136 -0.755 RESID 46 (S): CB 64.273 64.273 63.877 0.396 RESID 46 (S): H 8.653 8.653 7.880 0.773 RESID 47 (D): N 123.132 123.132 122.229 0.903 RESID 47 (D): HA 4.658 4.658 4.706 -0.048 RESID 47 (D): C 177.203 177.203 175.430 1.773 RESID 47 (D): CA 53.662 53.662 55.100 -1.438 RESID 47 (D): CB 41.920 41.920 41.439 0.481 RESID 47 (D): H 8.598 8.598 8.323 0.275 RESID 48 (R): N 122.881 122.881 120.585 2.296 RESID 48 (R): HA 4.207 4.207 4.538 -0.331 RESID 48 (R): C 177.090 177.090 174.995 2.095 RESID 48 (R): CA 57.206 57.206 55.250 1.956 RESID 48 (R): CB 29.775 29.775 31.293 -1.518 RESID 48 (R): H 8.648 8.648 8.312 0.336 RESID 49 (N): N 117.245 117.245 117.823 -0.578 RESID 49 (N): HA 4.746 4.746 5.021 -0.275 RESID 49 (N): C 175.822 175.822 175.492 0.330 RESID 49 (N): CA 53.592 53.592 53.721 -0.129 RESID 49 (N): CB 38.910 38.910 39.303 -0.393 RESID 49 (N): H 8.502 8.502 8.827 -0.325 RESID 50 (S): N 114.891 114.891 114.497 0.394 RESID 50 (S): HA 4.429 4.429 4.565 -0.136 RESID 50 (S): C 175.339 175.339 173.108 2.231 RESID 50 (S): CA 58.396 58.396 58.935 -0.539 RESID 50 (S): CB 63.681 63.681 64.321 -0.640 RESID 50 (S): H 8.158 8.158 7.983 0.175 RESID 51 (R): N 120.957 120.957 120.905 0.052 RESID 51 (R): HA 4.289 4.289 4.753 -0.464 RESID 51 (R): C 176.845 176.845 174.797 2.048 RESID 51 (R): CA 56.672 56.672 55.467 1.205 RESID 51 (R): CB 29.620 29.620 32.226 -2.606 RESID 51 (R): H 8.451 8.451 8.079 0.372 RESID 52 (R): N 119.405 119.405 121.045 -1.640 RESID 52 (R): HA 4.420 4.420 4.532 -0.112 RESID 52 (R): CA 55.765 55.765 55.696 0.069 RESID 52 (R): CB 30.875 30.875 32.214 -1.339 RESID 52 (R): H 8.159 8.159 8.489 -0.330 RESID 53 (S): N 116.328 116.328 115.896 0.432 RESID 53 (S): HA 4.492 4.492 4.275 0.217 RESID 53 (S): CA 58.142 58.142 59.940 -1.798 RESID 53 (S): CB 63.447 63.447 63.427 0.020 RESID 53 (S): H 8.370 8.370 8.689 -0.319 RESID 54 (K): N 122.099 122.099 114.646 7.453 RESID 54 (K): HA 4.499 4.499 4.023 0.476 RESID 54 (K): CA 55.563 55.563 57.458 -1.895 RESID 54 (K): CB 33.079 33.079 30.030 3.049 RESID 54 (K): H 8.374 8.374 8.228 0.146 RESID 55 (G): N 109.513 109.513 105.366 4.147 RESID 55 (G): C 172.962 172.962 172.693 0.269 RESID 55 (G): CA 45.894 45.894 44.590 1.304 RESID 55 (G): H 8.592 8.592 7.819 0.773 RESID 56 (I): N 114.180 114.180 117.018 -2.838 RESID 56 (I): HA 5.012 5.012 5.386 -0.374 RESID 56 (I): C 175.172 175.172 173.737 1.435 RESID 56 (I): CA 58.731 58.731 59.062 -0.331 RESID 56 (I): CB 42.162 42.162 40.218 1.944 RESID 56 (I): H 7.618 7.618 7.714 -0.096 RESID 57 (A): N 121.556 121.556 127.445 -5.889 RESID 57 (A): HA 5.120 5.120 5.203 -0.083 RESID 57 (A): C 175.094 175.094 174.915 0.179 RESID 57 (A): CA 50.699 50.699 50.971 -0.272 RESID 57 (A): CB 24.170 24.170 23.148 1.022 RESID 57 (A): H 8.308 8.308 8.661 -0.353 RESID 58 (Y): N 118.387 118.387 118.510 -0.123 RESID 58 (Y): HA 5.481 5.481 5.487 -0.006 RESID 58 (Y): C 175.537 175.537 174.623 0.914 RESID 58 (Y): CA 56.514 56.514 56.645 -0.131 RESID 58 (Y): CB 40.607 40.607 42.548 -1.941 RESID 58 (Y): H 8.971 8.971 8.957 0.014 RESID 59 (V): N 122.978 122.978 122.035 0.943 RESID 59 (V): HA 4.376 4.376 4.785 -0.409 RESID 59 (V): C 172.631 172.631 174.059 -1.428 RESID 59 (V): CA 61.217 61.217 60.303 0.913 RESID 59 (V): CB 33.575 33.575 34.509 -0.934 RESID 59 (V): H 8.828 8.828 8.747 0.081 RESID 60 (E): N 128.557 128.557 129.648 -1.091 RESID 60 (E): HA 4.851 4.851 4.378 0.473 RESID 60 (E): C 176.210 176.210 175.140 1.070 RESID 60 (E): CA 53.842 53.842 55.500 -1.658 RESID 60 (E): CB 33.103 33.103 30.844 2.259 RESID 60 (E): H 8.774 8.774 8.366 0.408 RESID 61 (F): N 126.659 126.659 125.072 1.587 RESID 61 (F): HA 4.916 4.916 4.479 0.437 RESID 61 (F): C 176.011 176.011 176.085 -0.074 RESID 61 (F): CA 58.586 58.586 60.149 -1.563 RESID 61 (F): CB 41.038 41.038 39.916 1.122 RESID 61 (F): H 9.340 9.340 8.559 0.781 RESID 62 (V): N 118.280 118.280 118.613 -0.333 RESID 62 (V): HA 3.743 3.743 3.974 -0.231 RESID 62 (V): C 176.097 176.097 175.633 0.464 RESID 62 (V): CA 65.785 65.785 64.328 1.457 RESID 62 (V): CB 32.811 32.811 32.296 0.515 RESID 62 (V): H 8.184 8.184 8.390 -0.206 RESID 63 (D): N 118.269 118.269 118.020 0.249 RESID 63 (D): HA 5.192 5.192 4.762 0.430 RESID 63 (D): C 176.648 176.648 176.543 0.105 RESID 63 (D): CA 52.639 52.639 52.627 0.012 RESID 63 (D): CB 44.569 44.569 43.227 1.342 RESID 63 (D): H 8.708 8.708 7.856 0.852 RESID 64 (V): N 121.961 121.961 125.050 -3.089 RESID 64 (V): HA 3.811 3.811 3.679 0.132 RESID 64 (V): C 178.439 178.439 176.800 1.639 RESID 64 (V): CA 64.819 64.819 64.919 -0.100 RESID 64 (V): CB 32.050 32.050 32.091 -0.041 RESID 64 (V): H 8.609 8.609 8.755 -0.146 RESID 65 (S): N 115.305 115.305 115.545 -0.240 RESID 65 (S): HA 4.143 4.143 4.213 -0.070 RESID 65 (S): C 176.285 176.285 175.602 0.683 RESID 65 (S): CA 60.158 60.158 61.261 -1.103 RESID 65 (S): CB 62.066 62.066 62.969 -0.903 RESID 65 (S): H 8.492 8.492 8.864 -0.372 RESID 66 (S): N 116.053 116.053 116.143 -0.090 RESID 66 (S): HA 4.024 4.024 4.086 -0.062 RESID 66 (S): C 174.528 174.528 174.390 0.138 RESID 66 (S): CA 60.749 60.749 58.977 1.772 RESID 66 (S): CB 63.063 63.063 62.048 1.015 RESID 66 (S): H 7.414 7.414 7.313 0.101 RESID 67 (V): N 119.830 119.830 122.608 -2.778 RESID 67 (V): HA 3.320 3.320 3.623 -0.303 RESID 67 (V): CA 69.038 69.038 67.413 1.625 RESID 67 (V): CB 29.198 29.198 28.687 0.511 RESID 67 (V): H 7.611 7.611 7.240 0.371 RESID 68 (P): HA 4.265 4.265 4.222 0.043 RESID 68 (P): C 180.457 180.457 178.486 1.971 RESID 68 (P): CA 65.072 65.072 65.411 -0.339 RESID 68 (P): CB 30.738 30.738 31.178 -0.440 RESID 69 (L): N 115.334 115.334 119.158 -3.824 RESID 69 (L): HA 4.099 4.099 3.955 0.144 RESID 69 (L): C 179.450 179.450 178.736 0.714 RESID 69 (L): CA 56.442 56.442 57.210 -0.768 RESID 69 (L): CB 41.122 41.122 41.612 -0.490 RESID 69 (L): H 6.284 6.284 7.612 -1.328 RESID 70 (A): N 122.703 122.703 121.261 1.442 RESID 70 (A): HA 4.175 4.175 4.149 0.026 RESID 70 (A): C 180.611 180.611 179.903 0.708 RESID 70 (A): CA 54.895 54.895 54.994 -0.099 RESID 70 (A): CB 19.544 19.544 18.058 1.486 RESID 70 (A): H 8.342 8.342 7.767 0.575 RESID 71 (I): N 118.692 118.692 118.378 0.314 RESID 71 (I): HA 4.265 4.265 3.781 0.484 RESID 71 (I): C 179.971 179.971 177.988 1.983 RESID 71 (I): CA 65.117 65.117 64.569 0.548 RESID 71 (I): CB 38.600 38.600 37.833 0.767 RESID 71 (I): H 8.255 8.255 7.501 0.754 RESID 72 (G): N 106.417 106.417 106.925 -0.508 RESID 72 (G): C 174.590 174.590 174.942 -0.352 RESID 72 (G): CA 45.891 45.891 46.829 -0.938 RESID 72 (G): H 7.635 7.635 7.896 -0.261 RESID 73 (L): N 120.383 120.383 119.270 1.113 RESID 73 (L): HA 4.411 4.411 4.764 -0.353 RESID 73 (L): C 176.338 176.338 178.251 -1.913 RESID 73 (L): CA 54.949 54.949 53.806 1.143 RESID 73 (L): CB 40.593 40.593 42.369 -1.776 RESID 73 (L): H 7.767 7.767 7.531 0.236 RESID 74 (T): N 115.157 115.157 117.776 -2.619 RESID 74 (T): HA 4.060 4.060 4.186 -0.126 RESID 74 (T): C 175.656 175.656 176.156 -0.500 RESID 74 (T): CA 66.177 66.177 67.085 -0.908 RESID 74 (T): CB 69.821 69.821 68.661 1.160 RESID 74 (T): H 7.731 7.731 7.833 -0.102 RESID 75 (G): N 117.587 117.587 106.406 11.181 RESID 75 (G): CA 44.625 44.625 44.611 0.014 RESID 75 (G): H 9.519 9.519 8.515 1.004 RESID 76 (Q): N 120.027 120.027 120.078 -0.051 RESID 76 (Q): HA 4.314 4.314 4.586 -0.272 RESID 76 (Q): C 175.015 175.015 174.722 0.293 RESID 76 (Q): CA 55.819 55.819 54.986 0.833 RESID 76 (Q): CB 28.220 28.220 30.681 -2.461 RESID 76 (Q): H 8.319 8.319 7.888 0.431 RESID 77 (R): N 118.759 118.759 116.669 2.090 RESID 77 (R): HA 4.131 4.131 4.592 -0.461 RESID 77 (R): C 176.209 176.209 175.770 0.439 RESID 77 (R): CA 56.091 56.091 55.067 1.024 RESID 77 (R): CB 31.364 31.364 30.875 0.489 RESID 77 (R): H 8.544 8.544 8.474 0.070 RESID 78 (V): N 123.886 123.886 122.528 1.358 RESID 78 (V): HA 3.835 3.835 4.113 -0.278 RESID 78 (V): C 176.570 176.570 175.698 0.872 RESID 78 (V): CA 61.470 61.470 62.665 -1.195 RESID 78 (V): CB 32.202 32.202 31.425 0.777 RESID 78 (V): H 8.015 8.015 7.594 0.421 RESID 79 (L): N 129.331 129.331 127.457 1.874 RESID 79 (L): HA 3.832 3.832 3.938 -0.106 RESID 79 (L): CA 55.773 55.773 55.143 0.630 RESID 79 (L): CB 39.541 39.541 39.360 0.181 RESID 79 (L): H 9.570 9.570 8.987 0.583 RESID 80 (G): N 100.301 100.301 103.749 -3.448 RESID 80 (G): CA 45.229 45.229 44.780 0.449 RESID 80 (G): H 8.316 8.316 7.663 0.653 RESID 81 (V): N 122.763 122.763 121.588 1.175 RESID 81 (V): HA 4.637 4.637 4.423 0.214 RESID 81 (V): CA 59.355 59.355 58.507 0.848 RESID 81 (V): CB 34.897 34.897 31.317 3.580 RESID 81 (V): H 7.632 7.632 7.633 -0.001 RESID 82 (P): HA 4.332 4.332 4.925 -0.593 RESID 82 (P): C 175.005 175.005 175.775 -0.770 RESID 82 (P): CA 62.503 62.503 61.488 1.015 RESID 82 (P): CB 31.280 31.280 33.096 -1.816 RESID 83 (I): N 126.022 126.022 116.866 9.156 RESID 83 (I): HA 4.626 4.626 4.413 0.213 RESID 83 (I): C 175.679 175.679 173.915 1.764 RESID 83 (I): CA 60.969 60.969 59.262 1.707 RESID 83 (I): CB 40.913 40.913 42.113 -1.200 RESID 83 (I): H 8.391 8.391 7.634 0.757 RESID 84 (I): N 125.284 125.284 123.520 1.764 RESID 84 (I): HA 4.433 4.433 4.433 -0.000 RESID 84 (I): C 174.418 174.418 176.664 -2.246 RESID 84 (I): CA 61.313 61.313 59.639 1.674 RESID 84 (I): CB 39.900 39.900 38.380 1.520 RESID 84 (I): H 7.842 7.842 8.752 -0.910 RESID 85 (V): N 128.143 128.143 127.577 0.566 RESID 85 (V): HA 3.617 3.617 3.688 -0.071 RESID 85 (V): CA 64.887 64.887 65.321 -0.434 RESID 85 (V): CB 34.069 34.069 32.115 1.954 RESID 85 (V): H 8.400 8.400 8.890 -0.490 RESID 86 (Q): N 122.965 122.965 117.960 5.005 RESID 86 (Q): HA 4.903 4.903 4.208 0.695 RESID 86 (Q): C 175.590 175.590 176.240 -0.650 RESID 86 (Q): CA 60.756 60.756 57.060 3.696 RESID 86 (Q): CB 34.013 34.013 29.036 4.977 RESID 86 (Q): H 9.242 9.242 7.713 1.529 RESID 87 (A): N 123.174 123.174 120.087 3.087 RESID 87 (A): HA 4.356 4.356 4.182 0.174 RESID 87 (A): C 178.095 178.095 176.613 1.482 RESID 87 (A): CA 52.825 52.825 52.474 0.351 RESID 87 (A): CB 18.534 18.534 17.742 0.792 RESID 87 (A): H 8.907 8.907 7.640 1.267 RESID 88 (S): N 114.952 114.952 113.460 1.492 RESID 88 (S): HA 4.294 4.294 4.267 0.027 RESID 88 (S): C 175.470 175.470 174.937 0.533 RESID 88 (S): CA 59.617 59.617 59.371 0.246 RESID 88 (S): CB 63.409 63.409 62.647 0.762 RESID 88 (S): H 8.343 8.343 8.690 -0.347 RESID 89 (Q): N 121.151 121.151 119.579 1.572 RESID 89 (Q): HA 4.313 4.313 4.191 0.122 RESID 89 (Q): C 175.838 175.838 175.963 -0.125 RESID 89 (Q): CA 55.286 55.286 57.031 -1.745 RESID 89 (Q): CB 29.333 29.333 29.354 -0.021 RESID 89 (Q): H 8.348 8.348 8.021 0.327 RESID 90 (A): N 124.942 124.942 125.099 -0.157 RESID 90 (A): HA 4.203 4.203 4.227 -0.024 RESID 90 (A): C 178.381 178.381 177.087 1.294 RESID 90 (A): CA 52.762 52.762 51.971 0.791 RESID 90 (A): CB 19.071 19.071 17.017 2.054 RESID 90 (A): H 8.245 8.245 8.492 -0.247 RESID 91 (E): N 119.604 119.604 117.420 2.184 RESID 91 (E): HA 4.153 4.153 3.965 0.188 RESID 91 (E): C 176.986 176.986 175.519 1.467 RESID 91 (E): CA 56.535 56.535 57.898 -1.363 RESID 91 (E): CB 30.029 30.029 29.463 0.566 RESID 91 (E): H 8.414 8.414 8.313 0.101 RESID 92 (K): N 121.284 121.284 119.488 1.796 RESID 92 (K): HA 4.290 4.290 4.506 -0.216 RESID 92 (K): C 176.699 176.699 175.917 0.782 RESID 92 (K): CA 56.042 56.042 55.547 0.495 RESID 92 (K): CB 32.705 32.705 33.128 -0.423 RESID 92 (K): H 8.212 8.212 7.703 0.509 RESID 93 (N): N 119.221 119.221 119.443 -0.222 RESID 93 (N): HA 4.700 4.700 4.399 0.301 RESID 93 (N): C 174.424 174.424 174.675 -0.251 RESID 93 (N): CA 53.110 53.110 53.502 -0.392 RESID 93 (N): CB 38.726 38.726 38.625 0.101 RESID 93 (N): H 8.370 8.370 8.358 0.012 N HA C CA CB H RESID 3 (M): ----- 0.306 0.580 -0.392 -0.207 ----- RESID 4 (N): 1.533 -0.019 -0.604 -0.095 -0.371 0.289 RESID 5 (L): -0.408 0.137 1.179 -1.345 0.730 -0.318 RESID 6 (T): -2.911 -0.038 ----- 1.235 -1.816 0.729 RESID 7 (P): ----- -0.147 ----- 0.647 -0.461 ----- RESID 8 (E): -2.352 0.064 ----- -0.152 -0.154 0.622 RESID 9 (E): 2.690 -0.062 2.855 0.327 0.903 0.037 RESID 10 (R): 3.139 -0.330 1.984 1.311 -0.667 1.064 RESID 11 (D): 1.959 -0.111 1.445 0.001 -0.809 0.588 RESID 12 (A): -0.161 -0.035 -0.330 0.615 -0.189 -0.281 RESID 13 (R): -3.921 0.286 -2.163 -2.923 0.109 -0.336 RESID 14 (T): 2.092 0.947 0.337 -1.185 0.156 0.142 RESID 15 (V): -3.149 0.387 -0.914 -1.011 0.526 0.610 RESID 16 (F): -6.193 0.536 -0.870 -1.631 2.724 0.379 RESID 17 (C): -5.165 1.037 -0.010 -2.147 -0.224 -0.017 RESID 18 (M): -4.973 0.359 -1.151 -1.150 -0.692 0.146 RESID 19 (Q): -2.681 -0.715 -1.334 2.222 -3.531 0.622 RESID 20 (L): -5.463 0.039 0.496 -2.308 0.650 0.453 RESID 21 (A): 2.332 -0.076 0.687 -0.639 -0.275 1.060 RESID 22 (A): 0.409 0.082 1.222 0.240 -0.552 -0.128 RESID 23 (R): -5.543 -0.059 0.916 0.195 -0.148 -0.192 RESID 24 (I): 0.699 0.034 -2.641 0.066 -0.247 -0.561 RESID 25 (R): 0.427 0.211 ----- -1.065 -0.834 0.711 RESID 26 (P): ----- -0.434 ----- 1.520 -0.967 ----- RESID 27 (R): -4.859 0.145 0.687 -1.403 -0.148 -0.015 RESID 28 (D): -1.878 0.104 1.833 -0.177 1.552 -0.769 RESID 29 (L): -0.111 0.352 -0.067 -1.127 -0.072 -0.290 RESID 30 (E): 3.396 -0.243 0.785 1.238 0.884 0.889 RESID 31 (E): -1.482 -0.069 0.538 0.633 0.396 -0.117 RESID 32 (F): 0.112 0.174 0.822 0.776 1.173 0.110 RESID 33 (F): -3.864 -0.304 -0.523 2.428 -0.507 1.019 RESID 34 (S): 0.199 0.658 -1.130 0.167 -0.095 -0.769 RESID 35 (T): -4.090 -0.186 1.366 -0.050 0.277 -0.663 RESID 36 (V): -3.814 -0.041 1.540 -0.132 -0.872 -0.103 RESID 37 (G): 0.936 ----- ----- -0.413 ----- 0.361 RESID 38 (K): -1.594 -0.037 ----- -0.077 -3.088 -0.358 RESID 39 (V): 4.356 -0.662 ----- 1.271 0.516 0.461 RESID 40 (R): 1.210 0.052 -0.009 -0.939 0.343 0.500 RESID 41 (D): 2.456 0.124 0.135 0.188 0.479 0.071 RESID 42 (V): 2.164 0.190 0.779 -0.172 0.133 -0.384 RESID 43 (R): -3.500 -0.004 0.518 -1.081 0.145 -0.000 RESID 44 (M): -0.931 0.129 -0.219 -2.190 -1.407 0.086 RESID 45 (I): -1.173 0.213 0.805 -1.425 2.302 -0.416 RESID 46 (S): 1.452 0.222 0.285 -0.755 0.396 0.773 RESID 47 (D): 0.903 -0.048 1.773 -1.438 0.481 0.275 RESID 48 (R): 2.296 -0.331 2.095 1.956 -1.518 0.336 RESID 49 (N): -0.578 -0.275 0.330 -0.129 -0.393 -0.325 RESID 50 (S): 0.394 -0.136 2.231 -0.539 -0.640 0.175 RESID 51 (R): 0.052 -0.464 2.048 1.205 -2.606 0.372 RESID 52 (R): -1.640 -0.112 ----- 0.069 -1.339 -0.330 RESID 53 (S): 0.432 0.217 ----- -1.798 0.020 -0.319 RESID 54 (K): 7.453 0.476 ----- -1.895 3.049 0.146 RESID 55 (G): 4.147 ----- 0.269 1.304 ----- 0.773 RESID 56 (I): -2.838 -0.374 1.435 -0.331 1.944 -0.096 RESID 57 (A): -5.889 -0.083 0.179 -0.272 1.022 -0.353 RESID 58 (Y): -0.123 -0.006 0.914 -0.131 -1.941 0.014 RESID 59 (V): 0.943 -0.409 -1.428 0.913 -0.934 0.081 RESID 60 (E): -1.091 0.473 1.070 -1.658 2.259 0.408 RESID 61 (F): 1.587 0.437 -0.074 -1.563 1.122 0.781 RESID 62 (V): -0.333 -0.231 0.464 1.457 0.515 -0.206 RESID 63 (D): 0.249 0.430 0.105 0.012 1.342 0.852 RESID 64 (V): -3.089 0.132 1.639 -0.100 -0.041 -0.146 RESID 65 (S): -0.240 -0.070 0.683 -1.103 -0.903 -0.372 RESID 66 (S): -0.090 -0.062 0.138 1.772 1.015 0.101 RESID 67 (V): -2.778 -0.303 ----- 1.625 0.511 0.371 RESID 68 (P): ----- 0.043 1.971 -0.339 -0.440 ----- RESID 69 (L): -3.824 0.144 0.714 -0.768 -0.490 -1.328 RESID 70 (A): 1.442 0.026 0.708 -0.099 1.486 0.575 RESID 71 (I): 0.314 0.484 1.983 0.548 0.767 0.754 RESID 72 (G): -0.508 ----- -0.352 -0.938 ----- -0.261 RESID 73 (L): 1.113 -0.353 -1.913 1.143 -1.776 0.236 RESID 74 (T): -2.619 -0.126 -0.500 -0.908 1.160 -0.102 RESID 75 (G): 11.181 ----- ----- 0.014 ----- 1.004 RESID 76 (Q): -0.051 -0.272 0.293 0.833 -2.461 0.431 RESID 77 (R): 2.090 -0.461 0.439 1.024 0.489 0.070 RESID 78 (V): 1.358 -0.278 0.872 -1.195 0.777 0.421 RESID 79 (L): 1.874 -0.106 ----- 0.630 0.181 0.583 RESID 80 (G): -3.448 ----- ----- 0.449 ----- 0.653 RESID 81 (V): 1.175 0.214 ----- 0.848 3.580 -0.001 RESID 82 (P): ----- -0.593 -0.770 1.015 -1.816 ----- RESID 83 (I): 9.156 0.213 1.764 1.707 -1.200 0.757 RESID 84 (I): 1.764 -0.000 -2.246 1.674 1.520 -0.910 RESID 85 (V): 0.566 -0.071 ----- -0.434 1.954 -0.490 RESID 86 (Q): 5.005 0.695 -0.650 3.696 4.977 1.529 RESID 87 (A): 3.087 0.174 1.482 0.351 0.792 1.267 RESID 88 (S): 1.492 0.027 0.533 0.246 0.762 -0.347 RESID 89 (Q): 1.572 0.122 -0.125 -1.745 -0.021 0.327 RESID 90 (A): -0.157 -0.024 1.294 0.791 2.054 -0.247 RESID 91 (E): 2.184 0.188 1.467 -1.363 0.566 0.101 RESID 92 (K): 1.796 -0.216 0.782 0.495 -0.423 0.509 RESID 93 (N): -0.222 0.301 -0.251 -0.392 0.101 0.012 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 86 Average Difference: 0.030 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 87 Average Difference: -0.036 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 75 Average Difference: -0.425 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 92 Average Difference: 0.053 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 87 Average Difference: -0.145 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 86 Average Difference: -0.164 +/- 0.522 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.926 -0.233 RESID 2 (H): C 175.244 175.244 175.850 -0.606 RESID 2 (H): CA 55.849 55.849 56.363 -0.514 RESID 2 (H): CB 30.165 30.165 31.262 -1.097 RESID 3 (M): HA 4.464 4.464 4.599 -0.135 RESID 3 (M): C 175.896 175.896 175.689 0.207 RESID 3 (M): CA 55.188 55.188 55.654 -0.466 RESID 3 (M): CB 32.736 32.736 33.906 -1.170 RESID 4 (N): N 120.610 120.610 119.545 1.065 RESID 4 (N): HA 4.752 4.752 4.858 -0.106 RESID 4 (N): C 175.033 175.033 173.603 1.430 RESID 4 (N): CA 52.728 52.728 53.135 -0.407 RESID 4 (N): CB 38.604 38.604 39.078 -0.474 RESID 4 (N): H 8.564 8.564 8.022 0.542 RESID 5 (L): N 122.314 122.314 121.167 1.147 RESID 5 (L): HA 4.610 4.610 4.914 -0.304 RESID 5 (L): C 178.178 178.178 176.830 1.348 RESID 5 (L): CA 54.305 54.305 53.813 0.492 RESID 5 (L): CB 43.343 43.343 45.559 -2.216 RESID 5 (L): H 8.046 8.046 8.306 -0.260 RESID 6 (T): N 115.483 115.483 118.997 -3.514 RESID 6 (T): HA 4.626 4.626 4.577 0.049 RESID 6 (T): CA 60.039 60.039 60.311 -0.272 RESID 6 (T): CB 68.119 68.119 70.034 -1.915 RESID 6 (T): H 8.948 8.948 8.715 0.233 RESID 7 (P): HA 4.143 4.143 4.444 -0.301 RESID 7 (P): CA 65.573 65.573 64.588 0.985 RESID 7 (P): CB 31.640 31.640 31.759 -0.119 RESID 8 (E): N 116.691 116.691 118.292 -1.601 RESID 8 (E): HA 4.111 4.111 4.229 -0.118 RESID 8 (E): CA 59.572 59.572 58.390 1.182 RESID 8 (E): CB 28.889 28.889 29.598 -0.709 RESID 8 (E): H 8.753 8.753 7.952 0.801 RESID 9 (E): N 121.235 121.235 120.569 0.666 RESID 9 (E): HA 4.041 4.041 3.887 0.154 RESID 9 (E): C 180.194 180.194 178.340 1.854 RESID 9 (E): CA 58.527 58.527 59.870 -1.343 RESID 9 (E): CB 30.566 30.566 29.540 1.026 RESID 9 (E): H 7.823 7.823 7.820 0.003 RESID 10 (R): N 120.373 120.373 116.696 3.677 RESID 10 (R): HA 3.887 3.887 4.114 -0.227 RESID 10 (R): C 180.714 180.714 177.596 3.118 RESID 10 (R): CA 59.785 59.785 58.466 1.319 RESID 10 (R): CB 29.871 29.871 30.349 -0.478 RESID 10 (R): H 8.363 8.363 7.712 0.651 RESID 11 (D): N 123.103 123.103 118.087 5.016 RESID 11 (D): HA 4.314 4.314 4.732 -0.418 RESID 11 (D): C 179.081 179.081 176.809 2.272 RESID 11 (D): CA 57.683 57.683 55.637 2.046 RESID 11 (D): CB 40.022 40.022 41.536 -1.514 RESID 11 (D): H 8.709 8.709 7.808 0.901 RESID 12 (A): N 119.926 119.926 122.194 -2.268 RESID 12 (A): HA 4.243 4.243 4.355 -0.112 RESID 12 (A): C 177.593 177.593 177.878 -0.285 RESID 12 (A): CA 53.808 53.808 53.517 0.291 RESID 12 (A): CB 18.341 18.341 19.673 -1.332 RESID 12 (A): H 7.615 7.615 7.860 -0.245 RESID 13 (R): N 113.504 113.504 118.032 -4.528 RESID 13 (R): HA 4.427 4.427 3.972 0.455 RESID 13 (R): C 174.905 174.905 174.192 0.713 RESID 13 (R): CA 55.588 55.588 56.598 -1.010 RESID 13 (R): CB 30.789 30.789 27.713 3.076 RESID 13 (R): H 7.204 7.204 7.904 -0.700 RESID 14 (T): N 117.103 117.103 110.920 6.183 RESID 14 (T): HA 5.589 5.589 5.562 0.027 RESID 14 (T): C 174.610 174.610 173.684 0.926 RESID 14 (T): CA 61.993 61.993 59.829 2.164 RESID 14 (T): CB 70.185 70.185 73.014 -2.830 RESID 14 (T): H 7.685 7.685 7.792 -0.107 RESID 15 (V): N 117.127 117.127 118.748 -1.621 RESID 15 (V): HA 5.080 5.080 4.537 0.543 RESID 15 (V): C 173.786 173.786 174.270 -0.484 RESID 15 (V): CA 58.585 58.585 60.506 -1.921 RESID 15 (V): CB 33.823 33.823 34.761 -0.938 RESID 15 (V): H 9.154 9.154 9.065 0.089 RESID 16 (F): N 122.697 122.697 128.264 -5.567 RESID 16 (F): HA 5.183 5.183 5.015 0.168 RESID 16 (F): C 174.520 174.520 175.748 -1.228 RESID 16 (F): CA 54.981 54.981 58.373 -3.392 RESID 16 (F): CB 42.266 42.266 39.882 2.385 RESID 16 (F): H 9.359 9.359 8.727 0.632 RESID 17 (C): N 122.356 122.356 127.864 -5.508 RESID 17 (C): HA 5.567 5.567 4.795 0.772 RESID 17 (C): C 173.018 173.018 173.353 -0.335 RESID 17 (C): CA 55.708 55.708 57.486 -1.778 RESID 17 (C): CB 30.776 30.776 29.285 1.491 RESID 17 (C): H 8.931 8.931 7.681 1.250 RESID 18 (M): N 117.884 117.884 122.948 -5.064 RESID 18 (M): HA 4.846 4.846 4.785 0.061 RESID 18 (M): C 173.706 173.706 176.309 -2.603 RESID 18 (M): CA 53.623 53.623 55.969 -2.346 RESID 18 (M): CB 31.772 31.772 34.972 -3.200 RESID 18 (M): H 8.818 8.818 9.078 -0.260 RESID 19 (Q): N 115.022 115.022 116.302 -1.280 RESID 19 (Q): HA 3.698 3.698 3.948 -0.250 RESID 19 (Q): C 173.403 173.403 173.998 -0.595 RESID 19 (Q): CA 57.009 57.009 56.942 0.067 RESID 19 (Q): CB 27.922 27.922 27.484 0.438 RESID 19 (Q): H 8.463 8.463 8.366 0.097 RESID 20 (L): N 116.032 116.032 118.260 -2.228 RESID 20 (L): HA 4.254 4.254 4.253 0.001 RESID 20 (L): C 177.827 177.827 177.817 0.010 RESID 20 (L): CA 52.595 52.595 54.748 -2.153 RESID 20 (L): CB 43.258 43.258 42.271 0.987 RESID 20 (L): H 7.685 7.685 7.408 0.277 RESID 21 (A): N 125.644 125.644 121.792 3.852 RESID 21 (A): HA 4.145 4.145 4.235 -0.090 RESID 21 (A): C 178.868 178.868 178.499 0.369 RESID 21 (A): CA 51.661 51.661 52.538 -0.877 RESID 21 (A): CB 19.354 19.354 19.657 -0.303 RESID 21 (A): H 9.473 9.473 8.287 1.186 RESID 22 (A): N 124.495 124.495 124.739 -0.244 RESID 22 (A): HA 4.109 4.109 4.108 0.001 RESID 22 (A): C 179.705 179.705 178.225 1.480 RESID 22 (A): CA 54.560 54.560 54.146 0.414 RESID 22 (A): CB 18.358 18.358 18.429 -0.071 RESID 22 (A): H 8.583 8.583 8.590 -0.007 RESID 23 (R): N 111.716 111.716 116.602 -4.886 RESID 23 (R): HA 4.368 4.368 4.564 -0.196 RESID 23 (R): C 176.243 176.243 175.048 1.195 RESID 23 (R): CA 55.136 55.136 54.730 0.406 RESID 23 (R): CB 29.161 29.161 30.343 -1.182 RESID 23 (R): H 7.905 7.905 7.820 0.085 RESID 24 (I): N 121.734 121.734 121.465 0.269 RESID 24 (I): HA 3.892 3.892 3.877 0.015 RESID 24 (I): C 173.297 173.297 176.248 -2.951 RESID 24 (I): CA 61.336 61.336 62.421 -1.085 RESID 24 (I): CB 38.751 38.751 39.013 -0.262 RESID 24 (I): H 7.270 7.270 7.476 -0.206 RESID 25 (R): N 125.810 125.810 129.241 -3.431 RESID 25 (R): HA 4.955 4.955 4.363 0.592 RESID 25 (R): CA 52.417 52.417 55.206 -2.789 RESID 25 (R): CB 30.964 30.964 30.313 0.651 RESID 25 (R): H 8.994 8.994 8.435 0.559 RESID 26 (P): HA 4.060 4.060 4.533 -0.473 RESID 26 (P): CA 66.672 66.672 64.287 2.385 RESID 26 (P): CB 31.460 31.460 32.005 -0.545 RESID 27 (R): N 114.118 114.118 118.358 -4.240 RESID 27 (R): HA 4.240 4.240 4.487 -0.247 RESID 27 (R): C 178.376 178.376 177.006 1.370 RESID 27 (R): CA 58.115 58.115 57.211 0.905 RESID 27 (R): CB 29.541 29.541 30.442 -0.901 RESID 27 (R): H 8.362 8.362 7.973 0.389 RESID 28 (D): N 116.954 116.954 121.791 -4.837 RESID 28 (D): HA 4.461 4.461 4.436 0.025 RESID 28 (D): C 180.328 180.328 178.496 1.832 RESID 28 (D): CA 57.527 57.527 57.672 -0.145 RESID 28 (D): CB 41.564 41.564 40.585 0.979 RESID 28 (D): H 7.688 7.688 7.824 -0.136 RESID 29 (L): N 117.931 117.931 117.589 0.342 RESID 29 (L): HA 4.317 4.317 4.113 0.204 RESID 29 (L): C 178.541 178.541 178.506 0.035 RESID 29 (L): CA 56.849 56.849 56.939 -0.090 RESID 29 (L): CB 41.772 41.772 42.016 -0.244 RESID 29 (L): H 7.173 7.173 7.926 -0.753 RESID 30 (E): N 121.321 121.321 119.822 1.499 RESID 30 (E): HA 3.788 3.788 4.142 -0.354 RESID 30 (E): C 179.497 179.497 178.708 0.789 RESID 30 (E): CA 60.299 60.299 59.209 1.090 RESID 30 (E): CB 29.672 29.672 29.438 0.234 RESID 30 (E): H 8.632 8.632 7.684 0.948 RESID 31 (E): N 118.162 118.162 119.270 -1.108 RESID 31 (E): HA 4.067 4.067 4.124 -0.057 RESID 31 (E): C 179.635 179.635 179.304 0.331 RESID 31 (E): CA 59.357 59.357 59.094 0.263 RESID 31 (E): CB 29.496 29.496 29.291 0.205 RESID 31 (E): H 8.405 8.405 8.393 0.012 RESID 32 (F): N 120.127 120.127 121.555 -1.428 RESID 32 (F): HA 4.353 4.353 4.081 0.272 RESID 32 (F): C 177.183 177.183 177.188 -0.005 RESID 32 (F): CA 60.941 60.941 60.746 0.195 RESID 32 (F): CB 39.922 39.922 38.453 1.468 RESID 32 (F): H 7.767 7.767 7.752 0.015 RESID 33 (F): N 112.879 112.879 116.493 -3.614 RESID 33 (F): HA 4.251 4.251 4.346 -0.095 RESID 33 (F): C 177.304 177.304 177.590 -0.286 RESID 33 (F): CA 61.179 61.179 57.819 3.360 RESID 33 (F): CB 38.580 38.580 38.606 -0.026 RESID 33 (F): H 8.489 8.489 7.365 1.124 RESID 34 (S): N 115.870 115.870 116.544 -0.674 RESID 34 (S): HA 5.119 5.119 4.485 0.634 RESID 34 (S): C 175.464 175.464 176.688 -1.224 RESID 34 (S): CA 61.268 61.268 61.641 -0.373 RESID 34 (S): CB 62.915 62.915 62.335 0.580 RESID 34 (S): H 7.997 7.997 8.196 -0.199 RESID 35 (T): N 110.934 110.934 116.853 -5.919 RESID 35 (T): HA 4.147 4.147 4.240 -0.093 RESID 35 (T): C 176.410 176.410 175.211 1.199 RESID 35 (T): CA 63.756 63.756 64.390 -0.634 RESID 35 (T): CB 68.802 68.802 69.121 -0.319 RESID 35 (T): H 7.188 7.188 7.847 -0.659 RESID 36 (V): N 111.644 111.644 116.481 -4.837 RESID 36 (V): HA 4.623 4.623 4.622 0.001 RESID 36 (V): C 176.046 176.046 174.547 1.499 RESID 36 (V): CA 60.472 60.472 60.789 -0.317 RESID 36 (V): CB 32.425 32.425 31.599 0.827 RESID 36 (V): H 7.665 7.665 7.693 -0.028 RESID 37 (G): N 109.343 109.343 109.106 0.237 RESID 37 (G): CA 45.269 45.269 44.691 0.578 RESID 37 (G): H 7.640 7.640 7.549 0.091 RESID 38 (K): N 117.953 117.953 120.349 -2.396 RESID 38 (K): HA 4.539 4.539 4.311 0.228 RESID 38 (K): CA 55.724 55.724 55.000 0.724 RESID 38 (K): CB 32.875 32.875 34.187 -1.312 RESID 38 (K): H 8.246 8.246 8.156 0.090 RESID 39 (V): N 128.639 128.639 119.052 9.587 RESID 39 (V): HA 3.685 3.685 4.099 -0.414 RESID 39 (V): CA 62.816 62.816 59.420 3.396 RESID 39 (V): CB 32.992 32.992 34.410 -1.418 RESID 39 (V): H 9.126 9.126 7.736 1.390 RESID 40 (R): N 129.292 129.292 126.155 3.137 RESID 40 (R): HA 4.279 4.279 4.187 0.092 RESID 40 (R): C 175.643 175.643 175.924 -0.281 RESID 40 (R): CA 56.334 56.334 57.860 -1.526 RESID 40 (R): CB 31.660 31.660 31.364 0.296 RESID 40 (R): H 9.573 9.573 9.029 0.544 RESID 41 (D): N 116.255 116.255 114.003 2.252 RESID 41 (D): HA 4.840 4.840 4.731 0.109 RESID 41 (D): C 173.674 173.674 173.548 0.126 RESID 41 (D): CA 53.705 53.705 53.815 -0.110 RESID 41 (D): CB 44.903 44.903 44.642 0.261 RESID 41 (D): H 7.762 7.762 7.831 -0.069 RESID 42 (V): N 122.442 122.442 119.719 2.723 RESID 42 (V): HA 4.635 4.635 4.587 0.048 RESID 42 (V): C 174.714 174.714 174.798 -0.084 RESID 42 (V): CA 61.274 61.274 62.219 -0.945 RESID 42 (V): CB 34.832 34.832 33.481 1.351 RESID 42 (V): H 7.939 7.939 8.552 -0.613 RESID 43 (R): N 126.687 126.687 129.920 -3.233 RESID 43 (R): HA 4.765 4.765 4.704 0.061 RESID 43 (R): C 175.278 175.278 175.180 0.098 RESID 43 (R): CA 54.378 54.378 54.902 -0.524 RESID 43 (R): CB 32.434 32.434 30.258 2.176 RESID 43 (R): H 9.171 9.171 8.790 0.381 RESID 44 (M): N 123.092 123.092 120.210 2.882 RESID 44 (M): HA 4.906 4.906 4.754 0.152 RESID 44 (M): C 176.360 176.360 175.851 0.509 RESID 44 (M): CA 53.152 53.152 55.033 -1.881 RESID 44 (M): CB 32.940 32.940 33.813 -0.873 RESID 44 (M): H 8.939 8.939 8.071 0.868 RESID 45 (I): N 124.146 124.146 121.412 2.734 RESID 45 (I): HA 4.460 4.460 4.288 0.172 RESID 45 (I): C 175.961 175.961 177.012 -1.051 RESID 45 (I): CA 59.947 59.947 60.661 -0.714 RESID 45 (I): CB 38.193 38.193 38.801 -0.608 RESID 45 (I): H 8.319 8.319 8.105 0.214 RESID 46 (S): N 121.541 121.541 122.274 -0.733 RESID 46 (S): HA 4.709 4.709 4.342 0.367 RESID 46 (S): C 174.061 174.061 174.011 0.050 RESID 46 (S): CA 57.381 57.381 58.463 -1.082 RESID 46 (S): CB 64.273 64.273 62.673 1.599 RESID 46 (S): H 8.653 8.653 8.509 0.144 RESID 47 (D): N 123.132 123.132 124.732 -1.600 RESID 47 (D): HA 4.658 4.658 4.595 0.063 RESID 47 (D): C 177.203 177.203 175.920 1.283 RESID 47 (D): CA 53.662 53.662 54.843 -1.181 RESID 47 (D): CB 41.920 41.920 42.095 -0.175 RESID 47 (D): H 8.598 8.598 7.926 0.672 RESID 48 (R): N 122.881 122.881 124.650 -1.769 RESID 48 (R): HA 4.207 4.207 4.431 -0.224 RESID 48 (R): C 177.090 177.090 176.167 0.923 RESID 48 (R): CA 57.206 57.206 55.542 1.664 RESID 48 (R): CB 29.775 29.775 31.486 -1.711 RESID 48 (R): H 8.648 8.648 8.498 0.150 RESID 49 (N): N 117.245 117.245 115.948 1.297 RESID 49 (N): HA 4.746 4.746 4.503 0.243 RESID 49 (N): C 175.822 175.822 174.827 0.995 RESID 49 (N): CA 53.592 53.592 54.812 -1.220 RESID 49 (N): CB 38.910 38.910 37.924 0.986 RESID 49 (N): H 8.502 8.502 8.429 0.073 RESID 50 (S): N 114.891 114.891 113.253 1.638 RESID 50 (S): HA 4.429 4.429 4.439 -0.010 RESID 50 (S): C 175.339 175.339 173.652 1.687 RESID 50 (S): CA 58.396 58.396 59.467 -1.071 RESID 50 (S): CB 63.681 63.681 64.449 -0.768 RESID 50 (S): H 8.158 8.158 8.101 0.057 RESID 51 (R): N 120.957 120.957 119.822 1.135 RESID 51 (R): HA 4.289 4.289 4.560 -0.271 RESID 51 (R): C 176.845 176.845 174.434 2.411 RESID 51 (R): CA 56.672 56.672 56.510 0.162 RESID 51 (R): CB 29.620 29.620 30.986 -1.366 RESID 51 (R): H 8.451 8.451 8.352 0.099 RESID 52 (R): N 119.405 119.405 120.519 -1.114 RESID 52 (R): HA 4.420 4.420 4.544 -0.124 RESID 52 (R): CA 55.765 55.765 55.535 0.230 RESID 52 (R): CB 30.875 30.875 32.824 -1.948 RESID 52 (R): H 8.159 8.159 8.123 0.036 RESID 53 (S): N 116.328 116.328 118.863 -2.535 RESID 53 (S): HA 4.492 4.492 4.416 0.076 RESID 53 (S): CA 58.142 58.142 58.108 0.034 RESID 53 (S): CB 63.447 63.447 62.197 1.250 RESID 53 (S): H 8.370 8.370 8.896 -0.526 RESID 54 (K): N 122.099 122.099 117.432 4.667 RESID 54 (K): HA 4.499 4.499 3.981 0.518 RESID 54 (K): CA 55.563 55.563 57.177 -1.614 RESID 54 (K): CB 33.079 33.079 31.252 1.827 RESID 54 (K): H 8.374 8.374 8.011 0.363 RESID 55 (G): N 109.513 109.513 103.674 5.839 RESID 55 (G): C 172.962 172.962 172.381 0.581 RESID 55 (G): CA 45.894 45.894 44.599 1.295 RESID 55 (G): H 8.592 8.592 7.955 0.637 RESID 56 (I): N 114.180 114.180 118.409 -4.229 RESID 56 (I): HA 5.012 5.012 5.324 -0.312 RESID 56 (I): C 175.172 175.172 173.557 1.615 RESID 56 (I): CA 58.731 58.731 58.883 -0.152 RESID 56 (I): CB 42.162 42.162 42.582 -0.420 RESID 56 (I): H 7.618 7.618 8.008 -0.390 RESID 57 (A): N 121.556 121.556 121.835 -0.279 RESID 57 (A): HA 5.120 5.120 4.592 0.528 RESID 57 (A): C 175.094 175.094 174.659 0.435 RESID 57 (A): CA 50.699 50.699 51.691 -0.991 RESID 57 (A): CB 24.170 24.170 22.425 1.745 RESID 57 (A): H 8.308 8.308 7.278 1.030 RESID 58 (Y): N 118.387 118.387 118.950 -0.563 RESID 58 (Y): HA 5.481 5.481 4.903 0.578 RESID 58 (Y): C 175.537 175.537 174.758 0.779 RESID 58 (Y): CA 56.514 56.514 56.554 -0.040 RESID 58 (Y): CB 40.607 40.607 39.635 0.972 RESID 58 (Y): H 8.971 8.971 8.140 0.831 RESID 59 (V): N 122.978 122.978 123.505 -0.527 RESID 59 (V): HA 4.376 4.376 4.245 0.131 RESID 59 (V): C 172.631 172.631 174.780 -2.149 RESID 59 (V): CA 61.217 61.217 62.063 -0.846 RESID 59 (V): CB 33.575 33.575 32.939 0.636 RESID 59 (V): H 8.828 8.828 9.029 -0.201 RESID 60 (E): N 128.557 128.557 128.541 0.016 RESID 60 (E): HA 4.851 4.851 5.121 -0.270 RESID 60 (E): C 176.210 176.210 175.449 0.761 RESID 60 (E): CA 53.842 53.842 53.825 0.017 RESID 60 (E): CB 33.103 33.103 31.272 1.831 RESID 60 (E): H 8.774 8.774 8.984 -0.210 RESID 61 (F): N 126.659 126.659 123.518 3.141 RESID 61 (F): HA 4.916 4.916 4.325 0.591 RESID 61 (F): C 176.011 176.011 175.844 0.167 RESID 61 (F): CA 58.586 58.586 60.441 -1.855 RESID 61 (F): CB 41.038 41.038 39.743 1.295 RESID 61 (F): H 9.340 9.340 8.652 0.688 RESID 62 (V): N 118.280 118.280 118.241 0.039 RESID 62 (V): HA 3.743 3.743 3.973 -0.230 RESID 62 (V): C 176.097 176.097 175.220 0.877 RESID 62 (V): CA 65.785 65.785 64.222 1.563 RESID 62 (V): CB 32.811 32.811 32.388 0.423 RESID 62 (V): H 8.184 8.184 8.108 0.076 RESID 63 (D): N 118.269 118.269 115.655 2.614 RESID 63 (D): HA 5.192 5.192 4.833 0.359 RESID 63 (D): C 176.648 176.648 177.001 -0.353 RESID 63 (D): CA 52.639 52.639 52.829 -0.190 RESID 63 (D): CB 44.569 44.569 44.108 0.461 RESID 63 (D): H 8.708 8.708 7.940 0.768 RESID 64 (V): N 121.961 121.961 124.205 -2.244 RESID 64 (V): HA 3.811 3.811 3.653 0.158 RESID 64 (V): C 178.439 178.439 177.524 0.915 RESID 64 (V): CA 64.819 64.819 66.163 -1.344 RESID 64 (V): CB 32.050 32.050 31.896 0.154 RESID 64 (V): H 8.609 8.609 8.858 -0.249 RESID 65 (S): N 115.305 115.305 115.237 0.068 RESID 65 (S): HA 4.143 4.143 4.129 0.014 RESID 65 (S): C 176.285 176.285 175.798 0.487 RESID 65 (S): CA 60.158 60.158 61.209 -1.051 RESID 65 (S): CB 62.066 62.066 62.715 -0.649 RESID 65 (S): H 8.492 8.492 8.879 -0.387 RESID 66 (S): N 116.053 116.053 116.471 -0.418 RESID 66 (S): HA 4.024 4.024 4.229 -0.205 RESID 66 (S): C 174.528 174.528 175.086 -0.558 RESID 66 (S): CA 60.749 60.749 59.860 0.889 RESID 66 (S): CB 63.063 63.063 62.779 0.284 RESID 66 (S): H 7.414 7.414 7.486 -0.072 RESID 67 (V): N 119.830 119.830 122.753 -2.923 RESID 67 (V): HA 3.320 3.320 3.521 -0.201 RESID 67 (V): CA 69.038 69.038 68.202 0.836 RESID 67 (V): CB 29.198 29.198 29.557 -0.359 RESID 67 (V): H 7.611 7.611 7.785 -0.174 RESID 68 (P): HA 4.265 4.265 4.195 0.070 RESID 68 (P): C 180.457 180.457 178.292 2.165 RESID 68 (P): CA 65.072 65.072 65.230 -0.158 RESID 68 (P): CB 30.738 30.738 31.170 -0.432 RESID 69 (L): N 115.334 115.334 120.115 -4.781 RESID 69 (L): HA 4.099 4.099 3.922 0.177 RESID 69 (L): C 179.450 179.450 177.914 1.536 RESID 69 (L): CA 56.442 56.442 57.459 -1.017 RESID 69 (L): CB 41.122 41.122 41.581 -0.459 RESID 69 (L): H 6.284 6.284 7.379 -1.095 RESID 70 (A): N 122.703 122.703 121.163 1.540 RESID 70 (A): HA 4.175 4.175 3.714 0.461 RESID 70 (A): C 180.611 180.611 179.592 1.019 RESID 70 (A): CA 54.895 54.895 54.570 0.325 RESID 70 (A): CB 19.544 19.544 17.510 2.034 RESID 70 (A): H 8.342 8.342 7.179 1.163 RESID 71 (I): N 118.692 118.692 118.414 0.278 RESID 71 (I): HA 4.265 4.265 3.686 0.579 RESID 71 (I): C 179.971 179.971 178.435 1.536 RESID 71 (I): CA 65.117 65.117 64.453 0.664 RESID 71 (I): CB 38.600 38.600 37.871 0.729 RESID 71 (I): H 8.255 8.255 7.234 1.021 RESID 72 (G): N 106.417 106.417 108.159 -1.742 RESID 72 (G): C 174.590 174.590 176.006 -1.416 RESID 72 (G): CA 45.891 45.891 47.002 -1.111 RESID 72 (G): H 7.635 7.635 7.864 -0.229 RESID 73 (L): N 120.383 120.383 120.479 -0.096 RESID 73 (L): HA 4.411 4.411 4.368 0.043 RESID 73 (L): C 176.338 176.338 178.166 -1.828 RESID 73 (L): CA 54.949 54.949 55.046 -0.097 RESID 73 (L): CB 40.593 40.593 41.182 -0.589 RESID 73 (L): H 7.767 7.767 7.524 0.243 RESID 74 (T): N 115.157 115.157 116.375 -1.218 RESID 74 (T): HA 4.060 4.060 4.186 -0.126 RESID 74 (T): C 175.656 175.656 176.129 -0.473 RESID 74 (T): CA 66.177 66.177 66.499 -0.322 RESID 74 (T): CB 69.821 69.821 68.707 1.114 RESID 74 (T): H 7.731 7.731 7.976 -0.245 RESID 75 (G): N 117.587 117.587 107.476 10.111 RESID 75 (G): CA 44.625 44.625 44.396 0.229 RESID 75 (G): H 9.519 9.519 7.979 1.540 RESID 76 (Q): N 120.027 120.027 120.068 -0.041 RESID 76 (Q): HA 4.314 4.314 4.416 -0.102 RESID 76 (Q): C 175.015 175.015 174.836 0.179 RESID 76 (Q): CA 55.819 55.819 55.557 0.262 RESID 76 (Q): CB 28.220 28.220 30.243 -2.023 RESID 76 (Q): H 8.319 8.319 7.938 0.381 RESID 77 (R): N 118.759 118.759 116.844 1.915 RESID 77 (R): HA 4.131 4.131 4.598 -0.467 RESID 77 (R): C 176.209 176.209 175.222 0.987 RESID 77 (R): CA 56.091 56.091 55.369 0.722 RESID 77 (R): CB 31.364 31.364 29.720 1.644 RESID 77 (R): H 8.544 8.544 8.623 -0.079 RESID 78 (V): N 123.886 123.886 126.680 -2.794 RESID 78 (V): HA 3.835 3.835 3.671 0.164 RESID 78 (V): C 176.570 176.570 175.914 0.656 RESID 78 (V): CA 61.470 61.470 63.623 -2.153 RESID 78 (V): CB 32.202 32.202 30.774 1.427 RESID 78 (V): H 8.015 8.015 8.370 -0.355 RESID 79 (L): N 129.331 129.331 128.272 1.059 RESID 79 (L): HA 3.832 3.832 3.934 -0.102 RESID 79 (L): CA 55.773 55.773 55.171 0.602 RESID 79 (L): CB 39.541 39.541 39.230 0.311 RESID 79 (L): H 9.570 9.570 8.549 1.021 RESID 80 (G): N 100.301 100.301 105.153 -4.852 RESID 80 (G): CA 45.229 45.229 44.996 0.233 RESID 80 (G): H 8.316 8.316 8.160 0.156 RESID 81 (V): N 122.763 122.763 120.137 2.626 RESID 81 (V): HA 4.637 4.637 4.453 0.184 RESID 81 (V): CA 59.355 59.355 58.799 0.556 RESID 81 (V): CB 34.897 34.897 31.368 3.529 RESID 81 (V): H 7.632 7.632 7.105 0.527 RESID 82 (P): HA 4.332 4.332 4.781 -0.449 RESID 82 (P): C 175.005 175.005 175.784 -0.779 RESID 82 (P): CA 62.503 62.503 62.086 0.417 RESID 82 (P): CB 31.280 31.280 33.011 -1.731 RESID 83 (I): N 126.022 126.022 116.570 9.452 RESID 83 (I): HA 4.626 4.626 4.780 -0.154 RESID 83 (I): C 175.679 175.679 174.378 1.301 RESID 83 (I): CA 60.969 60.969 58.718 2.252 RESID 83 (I): CB 40.913 40.913 41.865 -0.952 RESID 83 (I): H 8.391 8.391 7.609 0.782 RESID 84 (I): N 125.284 125.284 124.759 0.525 RESID 84 (I): HA 4.433 4.433 4.579 -0.146 RESID 84 (I): C 174.418 174.418 177.430 -3.012 RESID 84 (I): CA 61.313 61.313 59.106 2.207 RESID 84 (I): CB 39.900 39.900 38.791 1.109 RESID 84 (I): H 7.842 7.842 8.767 -0.925 RESID 85 (V): N 128.143 128.143 122.395 5.748 RESID 85 (V): HA 3.617 3.617 3.806 -0.189 RESID 85 (V): CA 64.887 64.887 63.713 1.174 RESID 85 (V): CB 34.069 34.069 31.894 2.175 RESID 85 (V): H 8.400 8.400 8.521 -0.121 RESID 86 (Q): N 122.965 122.965 119.364 3.601 RESID 86 (Q): HA 4.903 4.903 4.063 0.840 RESID 86 (Q): C 175.590 175.590 176.344 -0.754 RESID 86 (Q): CA 60.756 60.756 57.531 3.225 RESID 86 (Q): CB 34.013 34.013 28.860 5.153 RESID 86 (Q): H 9.242 9.242 8.011 1.231 RESID 87 (A): N 123.174 123.174 118.176 4.998 RESID 87 (A): HA 4.356 4.356 4.064 0.292 RESID 87 (A): C 178.095 178.095 177.066 1.029 RESID 87 (A): CA 52.825 52.825 52.698 0.127 RESID 87 (A): CB 18.534 18.534 18.540 -0.006 RESID 87 (A): H 8.907 8.907 7.932 0.975 RESID 88 (S): N 114.952 114.952 116.697 -1.745 RESID 88 (S): HA 4.294 4.294 4.546 -0.252 RESID 88 (S): C 175.470 175.470 174.271 1.199 RESID 88 (S): CA 59.617 59.617 57.752 1.865 RESID 88 (S): CB 63.409 63.409 62.671 0.738 RESID 88 (S): H 8.343 8.343 8.676 -0.333 RESID 89 (Q): N 121.151 121.151 126.738 -5.587 RESID 89 (Q): HA 4.313 4.313 4.418 -0.105 RESID 89 (Q): C 175.838 175.838 175.937 -0.099 RESID 89 (Q): CA 55.286 55.286 55.135 0.151 RESID 89 (Q): CB 29.333 29.333 29.617 -0.284 RESID 89 (Q): H 8.348 8.348 7.928 0.420 RESID 90 (A): N 124.942 124.942 126.229 -1.287 RESID 90 (A): HA 4.203 4.203 4.157 0.046 RESID 90 (A): C 178.381 178.381 177.631 0.750 RESID 90 (A): CA 52.762 52.762 52.398 0.364 RESID 90 (A): CB 19.071 19.071 18.553 0.518 RESID 90 (A): H 8.245 8.245 8.707 -0.462 RESID 91 (E): N 119.604 119.604 121.136 -1.532 RESID 91 (E): HA 4.153 4.153 4.358 -0.205 RESID 91 (E): C 176.986 176.986 176.567 0.419 RESID 91 (E): CA 56.535 56.535 56.913 -0.378 RESID 91 (E): CB 30.029 30.029 28.441 1.589 RESID 91 (E): H 8.414 8.414 8.852 -0.438 RESID 92 (K): N 121.284 121.284 118.109 3.175 RESID 92 (K): HA 4.290 4.290 4.403 -0.113 RESID 92 (K): C 176.699 176.699 177.032 -0.333 RESID 92 (K): CA 56.042 56.042 56.292 -0.250 RESID 92 (K): CB 32.705 32.705 33.722 -1.017 RESID 92 (K): H 8.212 8.212 7.813 0.399 RESID 93 (N): N 119.221 119.221 121.555 -2.334 RESID 93 (N): HA 4.700 4.700 4.776 -0.076 RESID 93 (N): C 174.424 174.424 175.105 -0.681 RESID 93 (N): CA 53.110 53.110 53.435 -0.325 RESID 93 (N): CB 38.726 38.726 37.644 1.082 RESID 93 (N): H 8.370 8.370 7.961 0.409 N HA C CA CB H RESID 3 (M): ----- -0.135 0.207 -0.466 -1.170 ----- RESID 4 (N): 1.065 -0.106 1.430 -0.407 -0.474 0.542 RESID 5 (L): 1.147 -0.304 1.348 0.492 -2.216 -0.260 RESID 6 (T): -3.514 0.049 ----- -0.272 -1.915 0.233 RESID 7 (P): ----- -0.301 ----- 0.985 -0.119 ----- RESID 8 (E): -1.601 -0.118 ----- 1.182 -0.709 0.801 RESID 9 (E): 0.666 0.154 1.854 -1.343 1.026 0.003 RESID 10 (R): 3.677 -0.227 3.118 1.319 -0.478 0.651 RESID 11 (D): 5.016 -0.418 2.272 2.046 -1.514 0.901 RESID 12 (A): -2.268 -0.112 -0.285 0.291 -1.332 -0.245 RESID 13 (R): -4.528 0.455 0.713 -1.010 3.076 -0.700 RESID 14 (T): 6.183 0.027 0.926 2.164 -2.830 -0.107 RESID 15 (V): -1.621 0.543 -0.484 -1.921 -0.938 0.089 RESID 16 (F): -5.567 0.168 -1.228 -3.392 2.385 0.632 RESID 17 (C): -5.508 0.772 -0.335 -1.778 1.491 1.250 RESID 18 (M): -5.064 0.061 -2.603 -2.346 -3.200 -0.260 RESID 19 (Q): -1.280 -0.250 -0.595 0.067 0.438 0.097 RESID 20 (L): -2.228 0.001 0.010 -2.153 0.987 0.277 RESID 21 (A): 3.852 -0.090 0.369 -0.877 -0.303 1.186 RESID 22 (A): -0.244 0.001 1.480 0.414 -0.071 -0.007 RESID 23 (R): -4.886 -0.196 1.195 0.406 -1.182 0.085 RESID 24 (I): 0.269 0.015 -2.951 -1.085 -0.262 -0.206 RESID 25 (R): -3.431 0.592 ----- -2.789 0.651 0.559 RESID 26 (P): ----- -0.473 ----- 2.385 -0.545 ----- RESID 27 (R): -4.240 -0.247 1.370 0.905 -0.901 0.389 RESID 28 (D): -4.837 0.025 1.832 -0.145 0.979 -0.136 RESID 29 (L): 0.342 0.204 0.035 -0.090 -0.244 -0.753 RESID 30 (E): 1.499 -0.354 0.789 1.090 0.234 0.948 RESID 31 (E): -1.108 -0.057 0.331 0.263 0.205 0.012 RESID 32 (F): -1.428 0.272 -0.005 0.195 1.468 0.015 RESID 33 (F): -3.614 -0.095 -0.286 3.360 -0.026 1.124 RESID 34 (S): -0.674 0.634 -1.224 -0.373 0.580 -0.199 RESID 35 (T): -5.919 -0.093 1.199 -0.634 -0.319 -0.659 RESID 36 (V): -4.837 0.001 1.499 -0.317 0.827 -0.028 RESID 37 (G): 0.237 ----- ----- 0.578 ----- 0.091 RESID 38 (K): -2.396 0.228 ----- 0.724 -1.312 0.090 RESID 39 (V): 9.587 -0.414 ----- 3.396 -1.418 1.390 RESID 40 (R): 3.137 0.092 -0.281 -1.526 0.296 0.544 RESID 41 (D): 2.252 0.109 0.126 -0.110 0.261 -0.069 RESID 42 (V): 2.723 0.048 -0.084 -0.945 1.351 -0.613 RESID 43 (R): -3.233 0.061 0.098 -0.524 2.176 0.381 RESID 44 (M): 2.882 0.152 0.509 -1.881 -0.873 0.868 RESID 45 (I): 2.734 0.172 -1.051 -0.714 -0.608 0.214 RESID 46 (S): -0.733 0.367 0.050 -1.082 1.599 0.144 RESID 47 (D): -1.600 0.063 1.283 -1.181 -0.175 0.672 RESID 48 (R): -1.769 -0.224 0.923 1.664 -1.711 0.150 RESID 49 (N): 1.297 0.243 0.995 -1.220 0.986 0.073 RESID 50 (S): 1.638 -0.010 1.687 -1.071 -0.768 0.057 RESID 51 (R): 1.135 -0.271 2.411 0.162 -1.366 0.099 RESID 52 (R): -1.114 -0.124 ----- 0.230 -1.948 0.036 RESID 53 (S): -2.535 0.076 ----- 0.034 1.250 -0.526 RESID 54 (K): 4.667 0.518 ----- -1.614 1.827 0.363 RESID 55 (G): 5.839 ----- 0.581 1.295 ----- 0.637 RESID 56 (I): -4.229 -0.312 1.615 -0.152 -0.420 -0.390 RESID 57 (A): -0.279 0.528 0.435 -0.991 1.745 1.030 RESID 58 (Y): -0.563 0.578 0.779 -0.040 0.972 0.831 RESID 59 (V): -0.527 0.131 -2.149 -0.846 0.636 -0.201 RESID 60 (E): 0.016 -0.270 0.761 0.017 1.831 -0.210 RESID 61 (F): 3.141 0.591 0.167 -1.855 1.295 0.688 RESID 62 (V): 0.039 -0.230 0.877 1.563 0.423 0.076 RESID 63 (D): 2.614 0.359 -0.353 -0.190 0.461 0.768 RESID 64 (V): -2.244 0.158 0.915 -1.344 0.154 -0.249 RESID 65 (S): 0.068 0.014 0.487 -1.051 -0.649 -0.387 RESID 66 (S): -0.418 -0.205 -0.558 0.889 0.284 -0.072 RESID 67 (V): -2.923 -0.201 ----- 0.836 -0.359 -0.174 RESID 68 (P): ----- 0.070 2.165 -0.158 -0.432 ----- RESID 69 (L): -4.781 0.177 1.536 -1.017 -0.459 -1.095 RESID 70 (A): 1.540 0.461 1.019 0.325 2.034 1.163 RESID 71 (I): 0.278 0.579 1.536 0.664 0.729 1.021 RESID 72 (G): -1.742 ----- -1.416 -1.111 ----- -0.229 RESID 73 (L): -0.096 0.043 -1.828 -0.097 -0.589 0.243 RESID 74 (T): -1.218 -0.126 -0.473 -0.322 1.114 -0.245 RESID 75 (G): 10.111 ----- ----- 0.229 ----- 1.540 RESID 76 (Q): -0.041 -0.102 0.179 0.262 -2.023 0.381 RESID 77 (R): 1.915 -0.467 0.987 0.722 1.644 -0.079 RESID 78 (V): -2.794 0.164 0.656 -2.153 1.427 -0.355 RESID 79 (L): 1.059 -0.102 ----- 0.602 0.311 1.021 RESID 80 (G): -4.852 ----- ----- 0.233 ----- 0.156 RESID 81 (V): 2.626 0.184 ----- 0.556 3.529 0.527 RESID 82 (P): ----- -0.449 -0.779 0.417 -1.731 ----- RESID 83 (I): 9.452 -0.154 1.301 2.252 -0.952 0.782 RESID 84 (I): 0.525 -0.146 -3.012 2.207 1.109 -0.925 RESID 85 (V): 5.748 -0.189 ----- 1.174 2.175 -0.121 RESID 86 (Q): 3.601 0.840 -0.754 3.225 5.153 1.231 RESID 87 (A): 4.998 0.292 1.029 0.127 -0.006 0.975 RESID 88 (S): -1.745 -0.252 1.199 1.865 0.738 -0.333 RESID 89 (Q): -5.587 -0.105 -0.099 0.151 -0.284 0.420 RESID 90 (A): -1.287 0.046 0.750 0.364 0.518 -0.462 RESID 91 (E): -1.532 -0.205 0.419 -0.378 1.589 -0.438 RESID 92 (K): 3.175 -0.113 -0.333 -0.250 -1.017 0.399 RESID 93 (N): -2.334 -0.076 -0.681 -0.325 1.082 0.409 DATA CS_STAT_INFO N RMS: 3.488 ppm Count: 86 Average Difference: 0.096 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 87 Average Difference: -0.032 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 75 Average Difference: -0.333 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 92 Average Difference: 0.019 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 87 Average Difference: -0.162 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 86 Average Difference: -0.215 +/- 0.564 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.385 0.308 RESID 2 (H): C 175.244 175.244 175.966 -0.722 RESID 2 (H): CA 55.849 55.849 56.780 -0.931 RESID 2 (H): CB 30.165 30.165 29.515 0.650 RESID 3 (M): HA 4.464 4.464 3.949 0.515 RESID 3 (M): C 175.896 175.896 175.443 0.453 RESID 3 (M): CA 55.188 55.188 56.885 -1.697 RESID 3 (M): CB 32.736 32.736 30.491 2.245 RESID 4 (N): N 120.610 120.610 117.456 3.154 RESID 4 (N): HA 4.752 4.752 4.313 0.439 RESID 4 (N): C 175.033 175.033 174.153 0.880 RESID 4 (N): CA 52.728 52.728 53.865 -1.137 RESID 4 (N): CB 38.604 38.604 38.171 0.433 RESID 4 (N): H 8.564 8.564 8.056 0.508 RESID 5 (L): N 122.314 122.314 121.106 1.208 RESID 5 (L): HA 4.610 4.610 4.324 0.286 RESID 5 (L): C 178.178 178.178 177.265 0.913 RESID 5 (L): CA 54.305 54.305 56.226 -1.921 RESID 5 (L): CB 43.343 43.343 42.736 0.607 RESID 5 (L): H 8.046 8.046 8.451 -0.405 RESID 6 (T): N 115.483 115.483 113.055 2.428 RESID 6 (T): HA 4.626 4.626 4.717 -0.091 RESID 6 (T): CA 60.039 60.039 58.468 1.571 RESID 6 (T): CB 68.119 68.119 70.009 -1.890 RESID 6 (T): H 8.948 8.948 7.864 1.084 RESID 7 (P): HA 4.143 4.143 4.385 -0.242 RESID 7 (P): CA 65.573 65.573 64.744 0.829 RESID 7 (P): CB 31.640 31.640 31.784 -0.144 RESID 8 (E): N 116.691 116.691 118.441 -1.750 RESID 8 (E): HA 4.111 4.111 4.171 -0.060 RESID 8 (E): CA 59.572 59.572 58.910 0.662 RESID 8 (E): CB 28.889 28.889 29.639 -0.750 RESID 8 (E): H 8.753 8.753 7.897 0.856 RESID 9 (E): N 121.235 121.235 119.667 1.568 RESID 9 (E): HA 4.041 4.041 4.044 -0.003 RESID 9 (E): C 180.194 180.194 178.570 1.624 RESID 9 (E): CA 58.527 58.527 59.412 -0.885 RESID 9 (E): CB 30.566 30.566 29.433 1.133 RESID 9 (E): H 7.823 7.823 7.785 0.038 RESID 10 (R): N 120.373 120.373 116.104 4.269 RESID 10 (R): HA 3.887 3.887 4.108 -0.221 RESID 10 (R): C 180.714 180.714 177.346 3.368 RESID 10 (R): CA 59.785 59.785 58.407 1.378 RESID 10 (R): CB 29.871 29.871 29.851 0.020 RESID 10 (R): H 8.363 8.363 7.665 0.698 RESID 11 (D): N 123.103 123.103 119.700 3.403 RESID 11 (D): HA 4.314 4.314 4.741 -0.427 RESID 11 (D): C 179.081 179.081 177.640 1.441 RESID 11 (D): CA 57.683 57.683 55.964 1.719 RESID 11 (D): CB 40.022 40.022 42.138 -2.116 RESID 11 (D): H 8.709 8.709 7.609 1.100 RESID 12 (A): N 119.926 119.926 123.295 -3.369 RESID 12 (A): HA 4.243 4.243 3.981 0.262 RESID 12 (A): C 177.593 177.593 178.207 -0.614 RESID 12 (A): CA 53.808 53.808 55.291 -1.483 RESID 12 (A): CB 18.341 18.341 19.067 -0.726 RESID 12 (A): H 7.615 7.615 8.468 -0.853 RESID 13 (R): N 113.504 113.504 112.753 0.751 RESID 13 (R): HA 4.427 4.427 3.879 0.548 RESID 13 (R): C 174.905 174.905 174.982 -0.077 RESID 13 (R): CA 55.588 55.588 57.370 -1.782 RESID 13 (R): CB 30.789 30.789 28.582 2.207 RESID 13 (R): H 7.204 7.204 7.908 -0.704 RESID 14 (T): N 117.103 117.103 112.148 4.955 RESID 14 (T): HA 5.589 5.589 5.254 0.335 RESID 14 (T): C 174.610 174.610 174.405 0.205 RESID 14 (T): CA 61.993 61.993 61.347 0.646 RESID 14 (T): CB 70.185 70.185 71.157 -0.972 RESID 14 (T): H 7.685 7.685 7.416 0.269 RESID 15 (V): N 117.127 117.127 118.799 -1.672 RESID 15 (V): HA 5.080 5.080 4.537 0.543 RESID 15 (V): C 173.786 173.786 173.788 -0.002 RESID 15 (V): CA 58.585 58.585 60.150 -1.565 RESID 15 (V): CB 33.823 33.823 34.963 -1.140 RESID 15 (V): H 9.154 9.154 9.074 0.080 RESID 16 (F): N 122.697 122.697 126.626 -3.929 RESID 16 (F): HA 5.183 5.183 5.031 0.152 RESID 16 (F): C 174.520 174.520 175.724 -1.204 RESID 16 (F): CA 54.981 54.981 54.711 0.270 RESID 16 (F): CB 42.266 42.266 38.493 3.773 RESID 16 (F): H 9.359 9.359 8.643 0.716 RESID 17 (C): N 122.356 122.356 129.396 -7.040 RESID 17 (C): HA 5.567 5.567 4.430 1.137 RESID 17 (C): C 173.018 173.018 174.149 -1.131 RESID 17 (C): CA 55.708 55.708 58.100 -2.392 RESID 17 (C): CB 30.776 30.776 26.730 4.046 RESID 17 (C): H 8.931 8.931 9.112 -0.181 RESID 18 (M): N 117.884 117.884 124.677 -6.793 RESID 18 (M): HA 4.846 4.846 4.271 0.575 RESID 18 (M): C 173.706 173.706 174.938 -1.232 RESID 18 (M): CA 53.623 53.623 55.014 -1.391 RESID 18 (M): CB 31.772 31.772 30.917 0.855 RESID 18 (M): H 8.818 8.818 7.996 0.822 RESID 19 (Q): N 115.022 115.022 118.632 -3.610 RESID 19 (Q): HA 3.698 3.698 4.358 -0.660 RESID 19 (Q): C 173.403 173.403 174.424 -1.021 RESID 19 (Q): CA 57.009 57.009 54.726 2.283 RESID 19 (Q): CB 27.922 27.922 30.793 -2.871 RESID 19 (Q): H 8.463 8.463 7.483 0.980 RESID 20 (L): N 116.032 116.032 120.241 -4.209 RESID 20 (L): HA 4.254 4.254 4.129 0.125 RESID 20 (L): C 177.827 177.827 176.630 1.197 RESID 20 (L): CA 52.595 52.595 55.087 -2.492 RESID 20 (L): CB 43.258 43.258 42.269 0.989 RESID 20 (L): H 7.685 7.685 8.049 -0.364 RESID 21 (A): N 125.644 125.644 121.978 3.666 RESID 21 (A): HA 4.145 4.145 4.375 -0.230 RESID 21 (A): C 178.868 178.868 178.315 0.553 RESID 21 (A): CA 51.661 51.661 51.492 0.169 RESID 21 (A): CB 19.354 19.354 20.309 -0.955 RESID 21 (A): H 9.473 9.473 7.956 1.517 RESID 22 (A): N 124.495 124.495 124.228 0.267 RESID 22 (A): HA 4.109 4.109 4.061 0.048 RESID 22 (A): C 179.705 179.705 177.601 2.104 RESID 22 (A): CA 54.560 54.560 54.281 0.279 RESID 22 (A): CB 18.358 18.358 18.368 -0.010 RESID 22 (A): H 8.583 8.583 8.688 -0.105 RESID 23 (R): N 111.716 111.716 116.324 -4.608 RESID 23 (R): HA 4.368 4.368 4.468 -0.100 RESID 23 (R): C 176.243 176.243 176.131 0.112 RESID 23 (R): CA 55.136 55.136 54.898 0.238 RESID 23 (R): CB 29.161 29.161 30.554 -1.393 RESID 23 (R): H 7.905 7.905 7.744 0.161 RESID 24 (I): N 121.734 121.734 121.909 -0.175 RESID 24 (I): HA 3.892 3.892 3.956 -0.064 RESID 24 (I): C 173.297 173.297 176.146 -2.849 RESID 24 (I): CA 61.336 61.336 62.727 -1.391 RESID 24 (I): CB 38.751 38.751 38.804 -0.054 RESID 24 (I): H 7.270 7.270 7.539 -0.269 RESID 25 (R): N 125.810 125.810 128.767 -2.957 RESID 25 (R): HA 4.955 4.955 4.633 0.322 RESID 25 (R): CA 52.417 52.417 53.952 -1.535 RESID 25 (R): CB 30.964 30.964 29.954 1.010 RESID 25 (R): H 8.994 8.994 9.063 -0.069 RESID 26 (P): HA 4.060 4.060 4.272 -0.212 RESID 26 (P): CA 66.672 66.672 65.679 0.993 RESID 26 (P): CB 31.460 31.460 32.121 -0.661 RESID 27 (R): N 114.118 114.118 117.483 -3.365 RESID 27 (R): HA 4.240 4.240 3.977 0.263 RESID 27 (R): C 178.376 178.376 177.463 0.913 RESID 27 (R): CA 58.115 58.115 59.310 -1.195 RESID 27 (R): CB 29.541 29.541 29.709 -0.168 RESID 27 (R): H 8.362 8.362 8.561 -0.199 RESID 28 (D): N 116.954 116.954 120.161 -3.207 RESID 28 (D): HA 4.461 4.461 4.388 0.073 RESID 28 (D): C 180.328 180.328 178.433 1.895 RESID 28 (D): CA 57.527 57.527 57.149 0.378 RESID 28 (D): CB 41.564 41.564 40.312 1.252 RESID 28 (D): H 7.688 7.688 7.645 0.043 RESID 29 (L): N 117.931 117.931 117.293 0.638 RESID 29 (L): HA 4.317 4.317 4.134 0.183 RESID 29 (L): C 178.541 178.541 178.543 -0.002 RESID 29 (L): CA 56.849 56.849 56.513 0.336 RESID 29 (L): CB 41.772 41.772 41.198 0.574 RESID 29 (L): H 7.173 7.173 7.677 -0.504 RESID 30 (E): N 121.321 121.321 119.022 2.299 RESID 30 (E): HA 3.788 3.788 4.121 -0.333 RESID 30 (E): C 179.497 179.497 178.320 1.177 RESID 30 (E): CA 60.299 60.299 58.721 1.578 RESID 30 (E): CB 29.672 29.672 29.432 0.240 RESID 30 (E): H 8.632 8.632 7.866 0.766 RESID 31 (E): N 118.162 118.162 119.363 -1.201 RESID 31 (E): HA 4.067 4.067 4.038 0.029 RESID 31 (E): C 179.635 179.635 178.011 1.624 RESID 31 (E): CA 59.357 59.357 59.140 0.217 RESID 31 (E): CB 29.496 29.496 29.299 0.198 RESID 31 (E): H 8.405 8.405 8.474 -0.069 RESID 32 (F): N 120.127 120.127 118.308 1.819 RESID 32 (F): HA 4.353 4.353 4.214 0.139 RESID 32 (F): C 177.183 177.183 177.065 0.118 RESID 32 (F): CA 60.941 60.941 60.292 0.649 RESID 32 (F): CB 39.922 39.922 39.175 0.747 RESID 32 (F): H 7.767 7.767 7.390 0.377 RESID 33 (F): N 112.879 112.879 117.419 -4.540 RESID 33 (F): HA 4.251 4.251 4.135 0.116 RESID 33 (F): C 177.304 177.304 178.177 -0.873 RESID 33 (F): CA 61.179 61.179 58.934 2.245 RESID 33 (F): CB 38.580 38.580 38.316 0.264 RESID 33 (F): H 8.489 8.489 7.493 0.996 RESID 34 (S): N 115.870 115.870 116.516 -0.646 RESID 34 (S): HA 5.119 5.119 4.584 0.535 RESID 34 (S): C 175.464 175.464 177.138 -1.674 RESID 34 (S): CA 61.268 61.268 60.793 0.475 RESID 34 (S): CB 62.915 62.915 62.255 0.660 RESID 34 (S): H 7.997 7.997 8.872 -0.875 RESID 35 (T): N 110.934 110.934 117.849 -6.915 RESID 35 (T): HA 4.147 4.147 4.132 0.015 RESID 35 (T): C 176.410 176.410 174.837 1.573 RESID 35 (T): CA 63.756 63.756 65.046 -1.290 RESID 35 (T): CB 68.802 68.802 69.154 -0.352 RESID 35 (T): H 7.188 7.188 7.731 -0.543 RESID 36 (V): N 111.644 111.644 115.628 -3.984 RESID 36 (V): HA 4.623 4.623 4.560 0.063 RESID 36 (V): C 176.046 176.046 174.332 1.714 RESID 36 (V): CA 60.472 60.472 59.875 0.597 RESID 36 (V): CB 32.425 32.425 31.279 1.146 RESID 36 (V): H 7.665 7.665 7.853 -0.188 RESID 37 (G): N 109.343 109.343 111.919 -2.576 RESID 37 (G): CA 45.269 45.269 44.803 0.466 RESID 37 (G): H 7.640 7.640 7.564 0.076 RESID 38 (K): N 117.953 117.953 120.541 -2.588 RESID 38 (K): HA 4.539 4.539 4.300 0.239 RESID 38 (K): CA 55.724 55.724 55.360 0.364 RESID 38 (K): CB 32.875 32.875 30.927 1.948 RESID 38 (K): H 8.246 8.246 8.621 -0.375 RESID 39 (V): N 128.639 128.639 121.105 7.534 RESID 39 (V): HA 3.685 3.685 3.363 0.322 RESID 39 (V): CA 62.816 62.816 63.616 -0.800 RESID 39 (V): CB 32.992 32.992 31.735 1.257 RESID 39 (V): H 9.126 9.126 7.653 1.473 RESID 40 (R): N 129.292 129.292 128.170 1.122 RESID 40 (R): HA 4.279 4.279 4.250 0.029 RESID 40 (R): C 175.643 175.643 176.248 -0.605 RESID 40 (R): CA 56.334 56.334 57.396 -1.062 RESID 40 (R): CB 31.660 31.660 31.448 0.212 RESID 40 (R): H 9.573 9.573 8.475 1.098 RESID 41 (D): N 116.255 116.255 115.689 0.566 RESID 41 (D): HA 4.840 4.840 4.820 0.020 RESID 41 (D): C 173.674 173.674 173.991 -0.317 RESID 41 (D): CA 53.705 53.705 53.368 0.337 RESID 41 (D): CB 44.903 44.903 44.525 0.378 RESID 41 (D): H 7.762 7.762 7.565 0.197 RESID 42 (V): N 122.442 122.442 121.003 1.439 RESID 42 (V): HA 4.635 4.635 4.204 0.431 RESID 42 (V): C 174.714 174.714 175.404 -0.690 RESID 42 (V): CA 61.274 61.274 62.880 -1.606 RESID 42 (V): CB 34.832 34.832 32.972 1.860 RESID 42 (V): H 7.939 7.939 8.563 -0.624 RESID 43 (R): N 126.687 126.687 125.071 1.616 RESID 43 (R): HA 4.765 4.765 4.682 0.083 RESID 43 (R): C 175.278 175.278 174.436 0.842 RESID 43 (R): CA 54.378 54.378 55.641 -1.263 RESID 43 (R): CB 32.434 32.434 32.218 0.216 RESID 43 (R): H 9.171 9.171 8.463 0.708 RESID 44 (M): N 123.092 123.092 122.838 0.254 RESID 44 (M): HA 4.906 4.906 4.884 0.022 RESID 44 (M): C 176.360 176.360 174.273 2.087 RESID 44 (M): CA 53.152 53.152 54.503 -1.351 RESID 44 (M): CB 32.940 32.940 36.688 -3.748 RESID 44 (M): H 8.939 8.939 8.225 0.714 RESID 45 (I): N 124.146 124.146 120.030 4.116 RESID 45 (I): HA 4.460 4.460 4.474 -0.014 RESID 45 (I): C 175.961 175.961 175.365 0.596 RESID 45 (I): CA 59.947 59.947 61.361 -1.415 RESID 45 (I): CB 38.193 38.193 39.117 -0.924 RESID 45 (I): H 8.319 8.319 8.157 0.162 RESID 46 (S): N 121.541 121.541 119.983 1.558 RESID 46 (S): HA 4.709 4.709 4.596 0.113 RESID 46 (S): C 174.061 174.061 173.820 0.241 RESID 46 (S): CA 57.381 57.381 58.227 -0.846 RESID 46 (S): CB 64.273 64.273 64.265 0.008 RESID 46 (S): H 8.653 8.653 8.680 -0.027 RESID 47 (D): N 123.132 123.132 122.679 0.453 RESID 47 (D): HA 4.658 4.658 4.700 -0.042 RESID 47 (D): C 177.203 177.203 176.092 1.111 RESID 47 (D): CA 53.662 53.662 55.139 -1.477 RESID 47 (D): CB 41.920 41.920 39.797 2.123 RESID 47 (D): H 8.598 8.598 8.407 0.191 RESID 48 (R): N 122.881 122.881 120.975 1.906 RESID 48 (R): HA 4.207 4.207 4.362 -0.155 RESID 48 (R): C 177.090 177.090 176.418 0.672 RESID 48 (R): CA 57.206 57.206 56.497 0.709 RESID 48 (R): CB 29.775 29.775 31.970 -2.195 RESID 48 (R): H 8.648 8.648 8.248 0.400 RESID 49 (N): N 117.245 117.245 117.043 0.202 RESID 49 (N): HA 4.746 4.746 4.252 0.494 RESID 49 (N): C 175.822 175.822 176.620 -0.798 RESID 49 (N): CA 53.592 53.592 55.970 -2.378 RESID 49 (N): CB 38.910 38.910 36.494 2.416 RESID 49 (N): H 8.502 8.502 8.261 0.241 RESID 50 (S): N 114.891 114.891 118.591 -3.700 RESID 50 (S): HA 4.429 4.429 4.250 0.179 RESID 50 (S): C 175.339 175.339 174.614 0.725 RESID 50 (S): CA 58.396 58.396 60.436 -2.040 RESID 50 (S): CB 63.681 63.681 63.898 -0.217 RESID 50 (S): H 8.158 8.158 8.018 0.140 RESID 51 (R): N 120.957 120.957 118.930 2.027 RESID 51 (R): HA 4.289 4.289 4.396 -0.107 RESID 51 (R): C 176.845 176.845 174.279 2.566 RESID 51 (R): CA 56.672 56.672 55.791 0.881 RESID 51 (R): CB 29.620 29.620 31.248 -1.628 RESID 51 (R): H 8.451 8.451 7.749 0.702 RESID 52 (R): N 119.405 119.405 121.673 -2.268 RESID 52 (R): HA 4.420 4.420 4.708 -0.288 RESID 52 (R): CA 55.765 55.765 54.815 0.950 RESID 52 (R): CB 30.875 30.875 31.927 -1.052 RESID 52 (R): H 8.159 8.159 8.519 -0.360 RESID 53 (S): N 116.328 116.328 117.587 -1.259 RESID 53 (S): HA 4.492 4.492 4.307 0.185 RESID 53 (S): CA 58.142 58.142 59.496 -1.354 RESID 53 (S): CB 63.447 63.447 63.192 0.255 RESID 53 (S): H 8.370 8.370 8.790 -0.420 RESID 54 (K): N 122.099 122.099 117.814 4.285 RESID 54 (K): HA 4.499 4.499 4.049 0.450 RESID 54 (K): CA 55.563 55.563 57.157 -1.593 RESID 54 (K): CB 33.079 33.079 30.520 2.559 RESID 54 (K): H 8.374 8.374 8.369 0.005 RESID 55 (G): N 109.513 109.513 104.707 4.806 RESID 55 (G): C 172.962 172.962 171.964 0.998 RESID 55 (G): CA 45.894 45.894 45.036 0.858 RESID 55 (G): H 8.592 8.592 8.440 0.152 RESID 56 (I): N 114.180 114.180 114.209 -0.029 RESID 56 (I): HA 5.012 5.012 4.869 0.143 RESID 56 (I): C 175.172 175.172 173.145 2.027 RESID 56 (I): CA 58.731 58.731 59.546 -0.815 RESID 56 (I): CB 42.162 42.162 40.534 1.628 RESID 56 (I): H 7.618 7.618 7.642 -0.024 RESID 57 (A): N 121.556 121.556 127.912 -6.356 RESID 57 (A): HA 5.120 5.120 5.005 0.115 RESID 57 (A): C 175.094 175.094 175.083 0.011 RESID 57 (A): CA 50.699 50.699 51.475 -0.776 RESID 57 (A): CB 24.170 24.170 23.012 1.158 RESID 57 (A): H 8.308 8.308 8.022 0.286 RESID 58 (Y): N 118.387 118.387 121.398 -3.011 RESID 58 (Y): HA 5.481 5.481 5.481 0.000 RESID 58 (Y): C 175.537 175.537 175.526 0.011 RESID 58 (Y): CA 56.514 56.514 57.344 -0.830 RESID 58 (Y): CB 40.607 40.607 39.009 1.598 RESID 58 (Y): H 8.971 8.971 8.899 0.072 RESID 59 (V): N 122.978 122.978 122.639 0.339 RESID 59 (V): HA 4.376 4.376 4.322 0.054 RESID 59 (V): C 172.631 172.631 174.684 -2.053 RESID 59 (V): CA 61.217 61.217 60.517 0.700 RESID 59 (V): CB 33.575 33.575 34.753 -1.178 RESID 59 (V): H 8.828 8.828 8.690 0.138 RESID 60 (E): N 128.557 128.557 128.072 0.485 RESID 60 (E): HA 4.851 4.851 4.706 0.145 RESID 60 (E): C 176.210 176.210 175.683 0.527 RESID 60 (E): CA 53.842 53.842 54.575 -0.733 RESID 60 (E): CB 33.103 33.103 30.343 2.760 RESID 60 (E): H 8.774 8.774 8.568 0.206 RESID 61 (F): N 126.659 126.659 124.243 2.416 RESID 61 (F): HA 4.916 4.916 4.243 0.673 RESID 61 (F): C 176.011 176.011 175.917 0.094 RESID 61 (F): CA 58.586 58.586 60.298 -1.712 RESID 61 (F): CB 41.038 41.038 39.905 1.133 RESID 61 (F): H 9.340 9.340 8.033 1.307 RESID 62 (V): N 118.280 118.280 113.260 5.020 RESID 62 (V): HA 3.743 3.743 4.219 -0.476 RESID 62 (V): C 176.097 176.097 175.506 0.591 RESID 62 (V): CA 65.785 65.785 63.534 2.251 RESID 62 (V): CB 32.811 32.811 32.413 0.398 RESID 62 (V): H 8.184 8.184 8.754 -0.570 RESID 63 (D): N 118.269 118.269 119.115 -0.846 RESID 63 (D): HA 5.192 5.192 4.946 0.246 RESID 63 (D): C 176.648 176.648 175.821 0.827 RESID 63 (D): CA 52.639 52.639 53.190 -0.551 RESID 63 (D): CB 44.569 44.569 44.701 -0.132 RESID 63 (D): H 8.708 8.708 7.970 0.738 RESID 64 (V): N 121.961 121.961 123.452 -1.491 RESID 64 (V): HA 3.811 3.811 3.829 -0.018 RESID 64 (V): C 178.439 178.439 176.557 1.882 RESID 64 (V): CA 64.819 64.819 64.417 0.402 RESID 64 (V): CB 32.050 32.050 32.391 -0.341 RESID 64 (V): H 8.609 8.609 8.492 0.117 RESID 65 (S): N 115.305 115.305 114.573 0.732 RESID 65 (S): HA 4.143 4.143 4.206 -0.063 RESID 65 (S): C 176.285 176.285 175.984 0.301 RESID 65 (S): CA 60.158 60.158 60.791 -0.633 RESID 65 (S): CB 62.066 62.066 62.608 -0.542 RESID 65 (S): H 8.492 8.492 8.175 0.317 RESID 66 (S): N 116.053 116.053 117.829 -1.776 RESID 66 (S): HA 4.024 4.024 3.894 0.130 RESID 66 (S): C 174.528 174.528 175.354 -0.826 RESID 66 (S): CA 60.749 60.749 60.304 0.445 RESID 66 (S): CB 63.063 63.063 62.177 0.886 RESID 66 (S): H 7.414 7.414 7.254 0.160 RESID 67 (V): N 119.830 119.830 122.400 -2.570 RESID 67 (V): HA 3.320 3.320 3.771 -0.451 RESID 67 (V): CA 69.038 69.038 68.561 0.477 RESID 67 (V): CB 29.198 29.198 29.730 -0.532 RESID 67 (V): H 7.611 7.611 7.256 0.355 RESID 68 (P): HA 4.265 4.265 4.274 -0.009 RESID 68 (P): C 180.457 180.457 178.065 2.392 RESID 68 (P): CA 65.072 65.072 64.930 0.142 RESID 68 (P): CB 30.738 30.738 31.334 -0.596 RESID 69 (L): N 115.334 115.334 120.293 -4.959 RESID 69 (L): HA 4.099 4.099 3.962 0.137 RESID 69 (L): C 179.450 179.450 178.712 0.738 RESID 69 (L): CA 56.442 56.442 57.385 -0.943 RESID 69 (L): CB 41.122 41.122 41.582 -0.460 RESID 69 (L): H 6.284 6.284 7.278 -0.994 RESID 70 (A): N 122.703 122.703 121.672 1.031 RESID 70 (A): HA 4.175 4.175 4.036 0.139 RESID 70 (A): C 180.611 180.611 179.914 0.697 RESID 70 (A): CA 54.895 54.895 54.957 -0.062 RESID 70 (A): CB 19.544 19.544 17.878 1.667 RESID 70 (A): H 8.342 8.342 7.545 0.797 RESID 71 (I): N 118.692 118.692 117.850 0.842 RESID 71 (I): HA 4.265 4.265 3.669 0.596 RESID 71 (I): C 179.971 179.971 178.328 1.643 RESID 71 (I): CA 65.117 65.117 64.456 0.661 RESID 71 (I): CB 38.600 38.600 37.384 1.216 RESID 71 (I): H 8.255 8.255 7.678 0.577 RESID 72 (G): N 106.417 106.417 107.373 -0.956 RESID 72 (G): C 174.590 174.590 175.299 -0.709 RESID 72 (G): CA 45.891 45.891 46.864 -0.973 RESID 72 (G): H 7.635 7.635 7.928 -0.293 RESID 73 (L): N 120.383 120.383 118.637 1.746 RESID 73 (L): HA 4.411 4.411 4.738 -0.327 RESID 73 (L): C 176.338 176.338 178.048 -1.710 RESID 73 (L): CA 54.949 54.949 53.512 1.437 RESID 73 (L): CB 40.593 40.593 41.978 -1.385 RESID 73 (L): H 7.767 7.767 7.815 -0.048 RESID 74 (T): N 115.157 115.157 117.043 -1.886 RESID 74 (T): HA 4.060 4.060 4.116 -0.056 RESID 74 (T): C 175.656 175.656 176.551 -0.895 RESID 74 (T): CA 66.177 66.177 66.705 -0.528 RESID 74 (T): CB 69.821 69.821 68.640 1.181 RESID 74 (T): H 7.731 7.731 7.528 0.203 RESID 75 (G): N 117.587 117.587 107.318 10.269 RESID 75 (G): CA 44.625 44.625 44.806 -0.181 RESID 75 (G): H 9.519 9.519 8.509 1.010 RESID 76 (Q): N 120.027 120.027 119.541 0.486 RESID 76 (Q): HA 4.314 4.314 4.373 -0.059 RESID 76 (Q): C 175.015 175.015 174.733 0.282 RESID 76 (Q): CA 55.819 55.819 55.903 -0.084 RESID 76 (Q): CB 28.220 28.220 29.922 -1.702 RESID 76 (Q): H 8.319 8.319 7.906 0.413 RESID 77 (R): N 118.759 118.759 117.412 1.347 RESID 77 (R): HA 4.131 4.131 4.615 -0.484 RESID 77 (R): C 176.209 176.209 175.668 0.541 RESID 77 (R): CA 56.091 56.091 54.899 1.192 RESID 77 (R): CB 31.364 31.364 31.690 -0.326 RESID 77 (R): H 8.544 8.544 8.413 0.131 RESID 78 (V): N 123.886 123.886 119.920 3.966 RESID 78 (V): HA 3.835 3.835 4.244 -0.409 RESID 78 (V): C 176.570 176.570 175.881 0.689 RESID 78 (V): CA 61.470 61.470 61.984 -0.514 RESID 78 (V): CB 32.202 32.202 32.045 0.157 RESID 78 (V): H 8.015 8.015 7.834 0.181 RESID 79 (L): N 129.331 129.331 125.079 4.252 RESID 79 (L): HA 3.832 3.832 3.987 -0.155 RESID 79 (L): CA 55.773 55.773 54.950 0.823 RESID 79 (L): CB 39.541 39.541 39.215 0.326 RESID 79 (L): H 9.570 9.570 9.103 0.467 RESID 80 (G): N 100.301 100.301 104.150 -3.849 RESID 80 (G): CA 45.229 45.229 45.113 0.116 RESID 80 (G): H 8.316 8.316 8.114 0.202 RESID 81 (V): N 122.763 122.763 120.241 2.522 RESID 81 (V): HA 4.637 4.637 4.445 0.192 RESID 81 (V): CA 59.355 59.355 59.082 0.273 RESID 81 (V): CB 34.897 34.897 31.927 2.970 RESID 81 (V): H 7.632 7.632 7.755 -0.123 RESID 82 (P): HA 4.332 4.332 4.805 -0.473 RESID 82 (P): C 175.005 175.005 175.812 -0.807 RESID 82 (P): CA 62.503 62.503 61.402 1.101 RESID 82 (P): CB 31.280 31.280 33.279 -2.000 RESID 83 (I): N 126.022 126.022 117.051 8.971 RESID 83 (I): HA 4.626 4.626 4.460 0.166 RESID 83 (I): C 175.679 175.679 174.325 1.354 RESID 83 (I): CA 60.969 60.969 58.963 2.006 RESID 83 (I): CB 40.913 40.913 41.585 -0.672 RESID 83 (I): H 8.391 8.391 7.522 0.869 RESID 84 (I): N 125.284 125.284 124.417 0.867 RESID 84 (I): HA 4.433 4.433 4.407 0.026 RESID 84 (I): C 174.418 174.418 176.908 -2.490 RESID 84 (I): CA 61.313 61.313 60.409 0.904 RESID 84 (I): CB 39.900 39.900 39.153 0.747 RESID 84 (I): H 7.842 7.842 8.573 -0.731 RESID 85 (V): N 128.143 128.143 125.371 2.772 RESID 85 (V): HA 3.617 3.617 3.682 -0.065 RESID 85 (V): CA 64.887 64.887 64.555 0.332 RESID 85 (V): CB 34.069 34.069 31.806 2.263 RESID 85 (V): H 8.400 8.400 8.811 -0.411 RESID 86 (Q): N 122.965 122.965 118.037 4.928 RESID 86 (Q): HA 4.903 4.903 4.154 0.749 RESID 86 (Q): C 175.590 175.590 176.376 -0.786 RESID 86 (Q): CA 60.756 60.756 57.336 3.420 RESID 86 (Q): CB 34.013 34.013 28.927 5.086 RESID 86 (Q): H 9.242 9.242 7.881 1.361 RESID 87 (A): N 123.174 123.174 118.896 4.278 RESID 87 (A): HA 4.356 4.356 4.091 0.265 RESID 87 (A): C 178.095 178.095 177.118 0.977 RESID 87 (A): CA 52.825 52.825 52.413 0.412 RESID 87 (A): CB 18.534 18.534 17.900 0.634 RESID 87 (A): H 8.907 8.907 8.313 0.594 RESID 88 (S): N 114.952 114.952 112.196 2.756 RESID 88 (S): HA 4.294 4.294 4.177 0.117 RESID 88 (S): C 175.470 175.470 173.918 1.552 RESID 88 (S): CA 59.617 59.617 59.380 0.237 RESID 88 (S): CB 63.409 63.409 63.279 0.130 RESID 88 (S): H 8.343 8.343 8.395 -0.052 RESID 89 (Q): N 121.151 121.151 122.567 -1.416 RESID 89 (Q): HA 4.313 4.313 4.243 0.070 RESID 89 (Q): C 175.838 175.838 174.583 1.255 RESID 89 (Q): CA 55.286 55.286 56.517 -1.230 RESID 89 (Q): CB 29.333 29.333 28.899 0.434 RESID 89 (Q): H 8.348 8.348 8.552 -0.204 RESID 90 (A): N 124.942 124.942 124.588 0.354 RESID 90 (A): HA 4.203 4.203 4.777 -0.574 RESID 90 (A): C 178.381 178.381 176.788 1.593 RESID 90 (A): CA 52.762 52.762 51.436 1.326 RESID 90 (A): CB 19.071 19.071 21.840 -2.769 RESID 90 (A): H 8.245 8.245 8.010 0.235 RESID 91 (E): N 119.604 119.604 122.529 -2.925 RESID 91 (E): HA 4.153 4.153 4.277 -0.124 RESID 91 (E): C 176.986 176.986 175.216 1.770 RESID 91 (E): CA 56.535 56.535 56.524 0.011 RESID 91 (E): CB 30.029 30.029 28.167 1.862 RESID 91 (E): H 8.414 8.414 8.852 -0.438 RESID 92 (K): N 121.284 121.284 121.421 -0.137 RESID 92 (K): HA 4.290 4.290 4.348 -0.058 RESID 92 (K): C 176.699 176.699 174.705 1.994 RESID 92 (K): CA 56.042 56.042 54.972 1.070 RESID 92 (K): CB 32.705 32.705 34.336 -1.631 RESID 92 (K): H 8.212 8.212 7.978 0.234 RESID 93 (N): N 119.221 119.221 118.203 1.018 RESID 93 (N): HA 4.700 4.700 4.845 -0.145 RESID 93 (N): C 174.424 174.424 174.367 0.057 RESID 93 (N): CA 53.110 53.110 52.940 0.170 RESID 93 (N): CB 38.726 38.726 38.926 -0.200 RESID 93 (N): H 8.370 8.370 8.438 -0.068 N HA C CA CB H RESID 3 (M): ----- 0.515 0.453 -1.697 2.245 ----- RESID 4 (N): 3.154 0.439 0.880 -1.137 0.433 0.508 RESID 5 (L): 1.208 0.286 0.913 -1.921 0.607 -0.405 RESID 6 (T): 2.428 -0.091 ----- 1.571 -1.890 1.084 RESID 7 (P): ----- -0.242 ----- 0.829 -0.144 ----- RESID 8 (E): -1.750 -0.060 ----- 0.662 -0.750 0.856 RESID 9 (E): 1.568 -0.003 1.624 -0.885 1.133 0.038 RESID 10 (R): 4.269 -0.221 3.368 1.378 0.020 0.698 RESID 11 (D): 3.403 -0.427 1.441 1.719 -2.116 1.100 RESID 12 (A): -3.369 0.262 -0.614 -1.483 -0.726 -0.853 RESID 13 (R): 0.751 0.548 -0.077 -1.782 2.207 -0.704 RESID 14 (T): 4.955 0.335 0.205 0.646 -0.972 0.269 RESID 15 (V): -1.672 0.543 -0.002 -1.565 -1.140 0.080 RESID 16 (F): -3.929 0.152 -1.204 0.270 3.773 0.716 RESID 17 (C): -7.040 1.137 -1.131 -2.392 4.046 -0.181 RESID 18 (M): -6.793 0.575 -1.232 -1.391 0.855 0.822 RESID 19 (Q): -3.610 -0.660 -1.021 2.283 -2.871 0.980 RESID 20 (L): -4.209 0.125 1.197 -2.492 0.989 -0.364 RESID 21 (A): 3.666 -0.230 0.553 0.169 -0.955 1.517 RESID 22 (A): 0.267 0.048 2.104 0.279 -0.010 -0.105 RESID 23 (R): -4.608 -0.100 0.112 0.238 -1.393 0.161 RESID 24 (I): -0.175 -0.064 -2.849 -1.391 -0.054 -0.269 RESID 25 (R): -2.957 0.322 ----- -1.535 1.010 -0.069 RESID 26 (P): ----- -0.212 ----- 0.993 -0.661 ----- RESID 27 (R): -3.365 0.263 0.913 -1.195 -0.168 -0.199 RESID 28 (D): -3.207 0.073 1.895 0.378 1.252 0.043 RESID 29 (L): 0.638 0.183 -0.002 0.336 0.574 -0.504 RESID 30 (E): 2.299 -0.333 1.177 1.578 0.240 0.766 RESID 31 (E): -1.201 0.029 1.624 0.217 0.198 -0.069 RESID 32 (F): 1.819 0.139 0.118 0.649 0.747 0.377 RESID 33 (F): -4.540 0.116 -0.873 2.245 0.264 0.996 RESID 34 (S): -0.646 0.535 -1.674 0.475 0.660 -0.875 RESID 35 (T): -6.915 0.015 1.573 -1.290 -0.352 -0.543 RESID 36 (V): -3.984 0.063 1.714 0.597 1.146 -0.188 RESID 37 (G): -2.576 ----- ----- 0.466 ----- 0.076 RESID 38 (K): -2.588 0.239 ----- 0.364 1.948 -0.375 RESID 39 (V): 7.534 0.322 ----- -0.800 1.257 1.473 RESID 40 (R): 1.122 0.029 -0.605 -1.062 0.212 1.098 RESID 41 (D): 0.566 0.020 -0.317 0.337 0.378 0.197 RESID 42 (V): 1.439 0.431 -0.690 -1.606 1.860 -0.624 RESID 43 (R): 1.616 0.083 0.842 -1.263 0.216 0.708 RESID 44 (M): 0.254 0.022 2.087 -1.351 -3.748 0.714 RESID 45 (I): 4.116 -0.014 0.596 -1.415 -0.924 0.162 RESID 46 (S): 1.558 0.113 0.241 -0.846 0.008 -0.027 RESID 47 (D): 0.453 -0.042 1.111 -1.477 2.123 0.191 RESID 48 (R): 1.906 -0.155 0.672 0.709 -2.195 0.400 RESID 49 (N): 0.202 0.494 -0.798 -2.378 2.416 0.241 RESID 50 (S): -3.700 0.179 0.725 -2.040 -0.217 0.140 RESID 51 (R): 2.027 -0.107 2.566 0.881 -1.628 0.702 RESID 52 (R): -2.268 -0.288 ----- 0.950 -1.052 -0.360 RESID 53 (S): -1.259 0.185 ----- -1.354 0.255 -0.420 RESID 54 (K): 4.285 0.450 ----- -1.593 2.559 0.005 RESID 55 (G): 4.806 ----- 0.998 0.858 ----- 0.152 RESID 56 (I): -0.029 0.143 2.027 -0.815 1.628 -0.024 RESID 57 (A): -6.356 0.115 0.011 -0.776 1.158 0.286 RESID 58 (Y): -3.011 0.000 0.011 -0.830 1.598 0.072 RESID 59 (V): 0.339 0.054 -2.053 0.700 -1.178 0.138 RESID 60 (E): 0.485 0.145 0.527 -0.733 2.760 0.206 RESID 61 (F): 2.416 0.673 0.094 -1.712 1.133 1.307 RESID 62 (V): 5.020 -0.476 0.591 2.251 0.398 -0.570 RESID 63 (D): -0.846 0.246 0.827 -0.551 -0.132 0.738 RESID 64 (V): -1.491 -0.018 1.882 0.402 -0.341 0.117 RESID 65 (S): 0.732 -0.063 0.301 -0.633 -0.542 0.317 RESID 66 (S): -1.776 0.130 -0.826 0.445 0.886 0.160 RESID 67 (V): -2.570 -0.451 ----- 0.477 -0.532 0.355 RESID 68 (P): ----- -0.009 2.392 0.142 -0.596 ----- RESID 69 (L): -4.959 0.137 0.738 -0.943 -0.460 -0.994 RESID 70 (A): 1.031 0.139 0.697 -0.062 1.667 0.797 RESID 71 (I): 0.842 0.596 1.643 0.661 1.216 0.577 RESID 72 (G): -0.956 ----- -0.709 -0.973 ----- -0.293 RESID 73 (L): 1.746 -0.327 -1.710 1.437 -1.385 -0.048 RESID 74 (T): -1.886 -0.056 -0.895 -0.528 1.181 0.203 RESID 75 (G): 10.269 ----- ----- -0.181 ----- 1.010 RESID 76 (Q): 0.486 -0.059 0.282 -0.084 -1.702 0.413 RESID 77 (R): 1.347 -0.484 0.541 1.192 -0.326 0.131 RESID 78 (V): 3.966 -0.409 0.689 -0.514 0.157 0.181 RESID 79 (L): 4.252 -0.155 ----- 0.823 0.326 0.467 RESID 80 (G): -3.849 ----- ----- 0.116 ----- 0.202 RESID 81 (V): 2.522 0.192 ----- 0.273 2.970 -0.123 RESID 82 (P): ----- -0.473 -0.807 1.101 -2.000 ----- RESID 83 (I): 8.971 0.166 1.354 2.006 -0.672 0.869 RESID 84 (I): 0.867 0.026 -2.490 0.904 0.747 -0.731 RESID 85 (V): 2.772 -0.065 ----- 0.332 2.263 -0.411 RESID 86 (Q): 4.928 0.749 -0.786 3.420 5.086 1.361 RESID 87 (A): 4.278 0.265 0.977 0.412 0.634 0.594 RESID 88 (S): 2.756 0.117 1.552 0.237 0.130 -0.052 RESID 89 (Q): -1.416 0.070 1.255 -1.230 0.434 -0.204 RESID 90 (A): 0.354 -0.574 1.593 1.326 -2.769 0.235 RESID 91 (E): -2.925 -0.124 1.770 0.011 1.862 -0.438 RESID 92 (K): -0.137 -0.058 1.994 1.070 -1.631 0.234 RESID 93 (N): 1.018 -0.145 0.057 0.170 -0.200 -0.068 DATA CS_STAT_INFO N RMS: 3.412 ppm Count: 86 Average Difference: -0.176 +/- 3.427 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 87 Average Difference: -0.073 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 75 Average Difference: -0.419 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 92 Average Difference: 0.096 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.559 ppm Count: 87 Average Difference: -0.300 +/- 1.539 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 86 Average Difference: -0.199 +/- 0.558 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.283 0.410 RESID 2 (H): C 175.244 175.244 175.399 -0.155 RESID 2 (H): CA 55.849 55.849 57.956 -2.107 RESID 2 (H): CB 30.165 30.165 29.333 0.832 RESID 3 (M): HA 4.464 4.464 3.994 0.470 RESID 3 (M): C 175.896 175.896 175.060 0.836 RESID 3 (M): CA 55.188 55.188 55.927 -0.739 RESID 3 (M): CB 32.736 32.736 31.059 1.677 RESID 4 (N): N 120.610 120.610 118.030 2.580 RESID 4 (N): HA 4.752 4.752 4.917 -0.165 RESID 4 (N): C 175.033 175.033 173.712 1.321 RESID 4 (N): CA 52.728 52.728 52.244 0.484 RESID 4 (N): CB 38.604 38.604 40.641 -2.037 RESID 4 (N): H 8.564 8.564 8.080 0.484 RESID 5 (L): N 122.314 122.314 124.061 -1.747 RESID 5 (L): HA 4.610 4.610 4.486 0.124 RESID 5 (L): C 178.178 178.178 176.612 1.566 RESID 5 (L): CA 54.305 54.305 55.000 -0.695 RESID 5 (L): CB 43.343 43.343 40.942 2.401 RESID 5 (L): H 8.046 8.046 8.516 -0.470 RESID 6 (T): N 115.483 115.483 119.842 -4.359 RESID 6 (T): HA 4.626 4.626 4.478 0.148 RESID 6 (T): CA 60.039 60.039 60.201 -0.162 RESID 6 (T): CB 68.119 68.119 68.347 -0.228 RESID 6 (T): H 8.948 8.948 8.163 0.785 RESID 7 (P): HA 4.143 4.143 4.153 -0.010 RESID 7 (P): CA 65.573 65.573 65.724 -0.151 RESID 7 (P): CB 31.640 31.640 31.919 -0.279 RESID 8 (E): N 116.691 116.691 117.740 -1.049 RESID 8 (E): HA 4.111 4.111 4.045 0.066 RESID 8 (E): CA 59.572 59.572 59.799 -0.227 RESID 8 (E): CB 28.889 28.889 29.203 -0.314 RESID 8 (E): H 8.753 8.753 8.829 -0.076 RESID 9 (E): N 121.235 121.235 118.015 3.220 RESID 9 (E): HA 4.041 4.041 4.074 -0.033 RESID 9 (E): C 180.194 180.194 178.520 1.674 RESID 9 (E): CA 58.527 58.527 58.796 -0.269 RESID 9 (E): CB 30.566 30.566 29.436 1.130 RESID 9 (E): H 7.823 7.823 8.013 -0.190 RESID 10 (R): N 120.373 120.373 118.990 1.383 RESID 10 (R): HA 3.887 3.887 4.147 -0.260 RESID 10 (R): C 180.714 180.714 178.786 1.928 RESID 10 (R): CA 59.785 59.785 58.932 0.853 RESID 10 (R): CB 29.871 29.871 30.486 -0.615 RESID 10 (R): H 8.363 8.363 7.671 0.692 RESID 11 (D): N 123.103 123.103 119.167 3.936 RESID 11 (D): HA 4.314 4.314 4.568 -0.254 RESID 11 (D): C 179.081 179.081 177.205 1.876 RESID 11 (D): CA 57.683 57.683 55.907 1.776 RESID 11 (D): CB 40.022 40.022 40.974 -0.952 RESID 11 (D): H 8.709 8.709 7.766 0.943 RESID 12 (A): N 119.926 119.926 120.238 -0.312 RESID 12 (A): HA 4.243 4.243 4.313 -0.070 RESID 12 (A): C 177.593 177.593 178.707 -1.114 RESID 12 (A): CA 53.808 53.808 52.622 1.186 RESID 12 (A): CB 18.341 18.341 18.760 -0.419 RESID 12 (A): H 7.615 7.615 7.617 -0.002 RESID 13 (R): N 113.504 113.504 118.675 -5.171 RESID 13 (R): HA 4.427 4.427 4.171 0.256 RESID 13 (R): C 174.905 174.905 175.118 -0.213 RESID 13 (R): CA 55.588 55.588 57.188 -1.599 RESID 13 (R): CB 30.789 30.789 30.069 0.720 RESID 13 (R): H 7.204 7.204 7.707 -0.502 RESID 14 (T): N 117.103 117.103 113.789 3.314 RESID 14 (T): HA 5.589 5.589 5.232 0.357 RESID 14 (T): C 174.610 174.610 173.270 1.340 RESID 14 (T): CA 61.993 61.993 61.534 0.459 RESID 14 (T): CB 70.185 70.185 72.447 -2.262 RESID 14 (T): H 7.685 7.685 7.452 0.233 RESID 15 (V): N 117.127 117.127 120.020 -2.893 RESID 15 (V): HA 5.080 5.080 4.714 0.366 RESID 15 (V): C 173.786 173.786 174.293 -0.507 RESID 15 (V): CA 58.585 58.585 60.431 -1.846 RESID 15 (V): CB 33.823 33.823 33.287 0.536 RESID 15 (V): H 9.154 9.154 8.845 0.309 RESID 16 (F): N 122.697 122.697 129.361 -6.664 RESID 16 (F): HA 5.183 5.183 4.652 0.531 RESID 16 (F): C 174.520 174.520 174.669 -0.149 RESID 16 (F): CA 54.981 54.981 56.243 -1.262 RESID 16 (F): CB 42.266 42.266 39.098 3.168 RESID 16 (F): H 9.359 9.359 8.824 0.535 RESID 17 (C): N 122.356 122.356 127.108 -4.752 RESID 17 (C): HA 5.567 5.567 4.443 1.124 RESID 17 (C): C 173.018 173.018 172.559 0.459 RESID 17 (C): CA 55.708 55.708 57.490 -1.782 RESID 17 (C): CB 30.776 30.776 30.057 0.719 RESID 17 (C): H 8.931 8.931 8.698 0.233 RESID 18 (M): N 117.884 117.884 122.468 -4.584 RESID 18 (M): HA 4.846 4.846 5.088 -0.242 RESID 18 (M): C 173.706 173.706 175.259 -1.553 RESID 18 (M): CA 53.623 53.623 53.697 -0.074 RESID 18 (M): CB 31.772 31.772 36.667 -4.895 RESID 18 (M): H 8.818 8.818 8.374 0.444 RESID 19 (Q): N 115.022 115.022 116.812 -1.790 RESID 19 (Q): HA 3.698 3.698 3.892 -0.194 RESID 19 (Q): C 173.403 173.403 173.916 -0.513 RESID 19 (Q): CA 57.009 57.009 56.798 0.211 RESID 19 (Q): CB 27.922 27.922 28.263 -0.341 RESID 19 (Q): H 8.463 8.463 8.412 0.051 RESID 20 (L): N 116.032 116.032 118.271 -2.239 RESID 20 (L): HA 4.254 4.254 4.221 0.033 RESID 20 (L): C 177.827 177.827 177.586 0.241 RESID 20 (L): CA 52.595 52.595 54.834 -2.239 RESID 20 (L): CB 43.258 43.258 42.354 0.904 RESID 20 (L): H 7.685 7.685 7.192 0.493 RESID 21 (A): N 125.644 125.644 121.128 4.516 RESID 21 (A): HA 4.145 4.145 4.273 -0.128 RESID 21 (A): C 178.868 178.868 178.286 0.582 RESID 21 (A): CA 51.661 51.661 52.400 -0.739 RESID 21 (A): CB 19.354 19.354 19.949 -0.595 RESID 21 (A): H 9.473 9.473 8.157 1.316 RESID 22 (A): N 124.495 124.495 123.625 0.870 RESID 22 (A): HA 4.109 4.109 4.182 -0.073 RESID 22 (A): C 179.705 179.705 177.906 1.799 RESID 22 (A): CA 54.560 54.560 53.823 0.737 RESID 22 (A): CB 18.358 18.358 18.656 -0.298 RESID 22 (A): H 8.583 8.583 8.595 -0.012 RESID 23 (R): N 111.716 111.716 117.650 -5.934 RESID 23 (R): HA 4.368 4.368 4.494 -0.126 RESID 23 (R): C 176.243 176.243 175.296 0.947 RESID 23 (R): CA 55.136 55.136 55.204 -0.068 RESID 23 (R): CB 29.161 29.161 30.224 -1.063 RESID 23 (R): H 7.905 7.905 7.972 -0.067 RESID 24 (I): N 121.734 121.734 121.514 0.220 RESID 24 (I): HA 3.892 3.892 4.009 -0.117 RESID 24 (I): C 173.297 173.297 176.537 -3.240 RESID 24 (I): CA 61.336 61.336 61.297 0.039 RESID 24 (I): CB 38.751 38.751 39.010 -0.259 RESID 24 (I): H 7.270 7.270 7.597 -0.327 RESID 25 (R): N 125.810 125.810 129.401 -3.591 RESID 25 (R): HA 4.955 4.955 4.604 0.351 RESID 25 (R): CA 52.417 52.417 54.398 -1.981 RESID 25 (R): CB 30.964 30.964 30.422 0.542 RESID 25 (R): H 8.994 8.994 8.309 0.685 RESID 26 (P): HA 4.060 4.060 4.394 -0.334 RESID 26 (P): CA 66.672 66.672 64.715 1.957 RESID 26 (P): CB 31.460 31.460 32.036 -0.576 RESID 27 (R): N 114.118 114.118 117.817 -3.699 RESID 27 (R): HA 4.240 4.240 4.442 -0.202 RESID 27 (R): C 178.376 178.376 176.896 1.480 RESID 27 (R): CA 58.115 58.115 56.709 1.406 RESID 27 (R): CB 29.541 29.541 30.673 -1.132 RESID 27 (R): H 8.362 8.362 7.992 0.370 RESID 28 (D): N 116.954 116.954 122.045 -5.091 RESID 28 (D): HA 4.461 4.461 4.460 0.001 RESID 28 (D): C 180.328 180.328 178.135 2.193 RESID 28 (D): CA 57.527 57.527 57.220 0.307 RESID 28 (D): CB 41.564 41.564 40.468 1.096 RESID 28 (D): H 7.688 7.688 8.034 -0.346 RESID 29 (L): N 117.931 117.931 118.636 -0.705 RESID 29 (L): HA 4.317 4.317 4.009 0.308 RESID 29 (L): C 178.541 178.541 178.458 0.083 RESID 29 (L): CA 56.849 56.849 57.738 -0.889 RESID 29 (L): CB 41.772 41.772 40.861 0.911 RESID 29 (L): H 7.173 7.173 7.773 -0.600 RESID 30 (E): N 121.321 121.321 117.462 3.859 RESID 30 (E): HA 3.788 3.788 3.897 -0.109 RESID 30 (E): C 179.497 179.497 178.386 1.111 RESID 30 (E): CA 60.299 60.299 59.295 1.004 RESID 30 (E): CB 29.672 29.672 28.810 0.862 RESID 30 (E): H 8.632 8.632 8.575 0.057 RESID 31 (E): N 118.162 118.162 118.846 -0.684 RESID 31 (E): HA 4.067 4.067 4.109 -0.042 RESID 31 (E): C 179.635 179.635 178.126 1.509 RESID 31 (E): CA 59.357 59.357 58.275 1.082 RESID 31 (E): CB 29.496 29.496 29.154 0.342 RESID 31 (E): H 8.405 8.405 7.603 0.802 RESID 32 (F): N 120.127 120.127 120.046 0.081 RESID 32 (F): HA 4.353 4.353 4.176 0.177 RESID 32 (F): C 177.183 177.183 177.601 -0.418 RESID 32 (F): CA 60.941 60.941 60.925 0.016 RESID 32 (F): CB 39.922 39.922 38.849 1.073 RESID 32 (F): H 7.767 7.767 7.455 0.312 RESID 33 (F): N 112.879 112.879 117.116 -4.237 RESID 33 (F): HA 4.251 4.251 4.072 0.179 RESID 33 (F): C 177.304 177.304 177.957 -0.653 RESID 33 (F): CA 61.179 61.179 58.224 2.955 RESID 33 (F): CB 38.580 38.580 38.059 0.521 RESID 33 (F): H 8.489 8.489 7.165 1.324 RESID 34 (S): N 115.870 115.870 114.550 1.320 RESID 34 (S): HA 5.119 5.119 4.454 0.665 RESID 34 (S): C 175.464 175.464 176.294 -0.830 RESID 34 (S): CA 61.268 61.268 60.716 0.552 RESID 34 (S): CB 62.915 62.915 62.963 -0.048 RESID 34 (S): H 7.997 7.997 8.296 -0.299 RESID 35 (T): N 110.934 110.934 115.635 -4.701 RESID 35 (T): HA 4.147 4.147 4.295 -0.148 RESID 35 (T): C 176.410 176.410 175.579 0.831 RESID 35 (T): CA 63.756 63.756 64.219 -0.463 RESID 35 (T): CB 68.802 68.802 68.996 -0.194 RESID 35 (T): H 7.188 7.188 7.663 -0.475 RESID 36 (V): N 111.644 111.644 114.449 -2.805 RESID 36 (V): HA 4.623 4.623 4.665 -0.042 RESID 36 (V): C 176.046 176.046 174.876 1.170 RESID 36 (V): CA 60.472 60.472 61.091 -0.619 RESID 36 (V): CB 32.425 32.425 33.736 -1.311 RESID 36 (V): H 7.665 7.665 7.783 -0.118 RESID 37 (G): N 109.343 109.343 107.798 1.545 RESID 37 (G): CA 45.269 45.269 45.002 0.267 RESID 37 (G): H 7.640 7.640 7.268 0.372 RESID 38 (K): N 117.953 117.953 120.531 -2.578 RESID 38 (K): HA 4.539 4.539 4.603 -0.064 RESID 38 (K): CA 55.724 55.724 55.744 -0.020 RESID 38 (K): CB 32.875 32.875 35.191 -2.317 RESID 38 (K): H 8.246 8.246 8.434 -0.188 RESID 39 (V): N 128.639 128.639 125.394 3.245 RESID 39 (V): HA 3.685 3.685 4.442 -0.757 RESID 39 (V): CA 62.816 62.816 61.669 1.147 RESID 39 (V): CB 32.992 32.992 33.891 -0.899 RESID 39 (V): H 9.126 9.126 8.379 0.747 RESID 40 (R): N 129.292 129.292 128.708 0.584 RESID 40 (R): HA 4.279 4.279 4.487 -0.208 RESID 40 (R): C 175.643 175.643 175.450 0.193 RESID 40 (R): CA 56.334 56.334 56.471 -0.137 RESID 40 (R): CB 31.660 31.660 31.907 -0.247 RESID 40 (R): H 9.573 9.573 8.976 0.597 RESID 41 (D): N 116.255 116.255 116.255 0.000 RESID 41 (D): HA 4.840 4.840 4.722 0.118 RESID 41 (D): C 173.674 173.674 173.607 0.067 RESID 41 (D): CA 53.705 53.705 53.653 0.052 RESID 41 (D): CB 44.903 44.903 43.818 1.085 RESID 41 (D): H 7.762 7.762 7.706 0.056 RESID 42 (V): N 122.442 122.442 116.042 6.400 RESID 42 (V): HA 4.635 4.635 5.283 -0.648 RESID 42 (V): C 174.714 174.714 174.376 0.338 RESID 42 (V): CA 61.274 61.274 59.422 1.852 RESID 42 (V): CB 34.832 34.832 36.014 -1.182 RESID 42 (V): H 7.939 7.939 8.303 -0.364 RESID 43 (R): N 126.687 126.687 121.481 5.206 RESID 43 (R): HA 4.765 4.765 4.784 -0.019 RESID 43 (R): C 175.278 175.278 173.841 1.437 RESID 43 (R): CA 54.378 54.378 56.101 -1.723 RESID 43 (R): CB 32.434 32.434 32.870 -0.436 RESID 43 (R): H 9.171 9.171 9.179 -0.008 RESID 44 (M): N 123.092 123.092 121.169 1.923 RESID 44 (M): HA 4.906 4.906 4.994 -0.088 RESID 44 (M): C 176.360 176.360 174.956 1.404 RESID 44 (M): CA 53.152 53.152 54.607 -1.455 RESID 44 (M): CB 32.940 32.940 36.059 -3.119 RESID 44 (M): H 8.939 8.939 8.409 0.530 RESID 45 (I): N 124.146 124.146 123.431 0.715 RESID 45 (I): HA 4.460 4.460 4.442 0.018 RESID 45 (I): C 175.961 175.961 175.558 0.403 RESID 45 (I): CA 59.947 59.947 60.935 -0.988 RESID 45 (I): CB 38.193 38.193 37.123 1.070 RESID 45 (I): H 8.319 8.319 8.434 -0.115 RESID 46 (S): N 121.541 121.541 121.415 0.126 RESID 46 (S): HA 4.709 4.709 4.448 0.261 RESID 46 (S): C 174.061 174.061 175.456 -1.395 RESID 46 (S): CA 57.381 57.381 58.843 -1.462 RESID 46 (S): CB 64.273 64.273 63.168 1.105 RESID 46 (S): H 8.653 8.653 8.817 -0.164 RESID 47 (D): N 123.132 123.132 123.686 -0.554 RESID 47 (D): HA 4.658 4.658 4.549 0.109 RESID 47 (D): C 177.203 177.203 176.274 0.929 RESID 47 (D): CA 53.662 53.662 55.232 -1.570 RESID 47 (D): CB 41.920 41.920 39.803 2.117 RESID 47 (D): H 8.598 8.598 8.611 -0.013 RESID 48 (R): N 122.881 122.881 118.322 4.559 RESID 48 (R): HA 4.207 4.207 3.764 0.443 RESID 48 (R): C 177.090 177.090 175.789 1.301 RESID 48 (R): CA 57.206 57.206 59.207 -2.001 RESID 48 (R): CB 29.775 29.775 29.143 0.632 RESID 48 (R): H 8.648 8.648 8.611 0.037 RESID 49 (N): N 117.245 117.245 116.996 0.249 RESID 49 (N): HA 4.746 4.746 4.415 0.331 RESID 49 (N): C 175.822 175.822 174.823 0.999 RESID 49 (N): CA 53.592 53.592 53.950 -0.358 RESID 49 (N): CB 38.910 38.910 37.011 1.899 RESID 49 (N): H 8.502 8.502 8.640 -0.138 RESID 50 (S): N 114.891 114.891 112.595 2.296 RESID 50 (S): HA 4.429 4.429 4.133 0.296 RESID 50 (S): C 175.339 175.339 174.225 1.114 RESID 50 (S): CA 58.396 58.396 60.176 -1.780 RESID 50 (S): CB 63.681 63.681 62.616 1.065 RESID 50 (S): H 8.158 8.158 8.635 -0.477 RESID 51 (R): N 120.957 120.957 117.172 3.785 RESID 51 (R): HA 4.289 4.289 4.466 -0.177 RESID 51 (R): C 176.845 176.845 175.433 1.412 RESID 51 (R): CA 56.672 56.672 56.525 0.147 RESID 51 (R): CB 29.620 29.620 31.935 -2.315 RESID 51 (R): H 8.451 8.451 8.267 0.184 RESID 52 (R): N 119.405 119.405 116.014 3.391 RESID 52 (R): HA 4.420 4.420 4.039 0.381 RESID 52 (R): CA 55.765 55.765 56.821 -1.056 RESID 52 (R): CB 30.875 30.875 29.326 1.549 RESID 52 (R): H 8.159 8.159 8.376 -0.216 RESID 53 (S): N 116.328 116.328 115.551 0.777 RESID 53 (S): HA 4.492 4.492 4.489 0.003 RESID 53 (S): CA 58.142 58.142 58.661 -0.519 RESID 53 (S): CB 63.447 63.447 61.594 1.853 RESID 53 (S): H 8.370 8.370 8.677 -0.307 RESID 54 (K): N 122.099 122.099 120.629 1.470 RESID 54 (K): HA 4.499 4.499 4.168 0.331 RESID 54 (K): CA 55.563 55.563 56.949 -1.386 RESID 54 (K): CB 33.079 33.079 32.335 0.744 RESID 54 (K): H 8.374 8.374 8.175 0.199 RESID 55 (G): N 109.513 109.513 106.659 2.854 RESID 55 (G): C 172.962 172.962 172.193 0.769 RESID 55 (G): CA 45.894 45.894 44.469 1.425 RESID 55 (G): H 8.592 8.592 8.003 0.589 RESID 56 (I): N 114.180 114.180 114.337 -0.157 RESID 56 (I): HA 5.012 5.012 5.476 -0.464 RESID 56 (I): C 175.172 175.172 173.467 1.705 RESID 56 (I): CA 58.731 58.731 58.941 -0.211 RESID 56 (I): CB 42.162 42.162 41.264 0.898 RESID 56 (I): H 7.618 7.618 7.670 -0.052 RESID 57 (A): N 121.556 121.556 126.255 -4.699 RESID 57 (A): HA 5.120 5.120 5.234 -0.114 RESID 57 (A): C 175.094 175.094 174.868 0.226 RESID 57 (A): CA 50.699 50.699 51.279 -0.580 RESID 57 (A): CB 24.170 24.170 22.948 1.222 RESID 57 (A): H 8.308 8.308 8.568 -0.260 RESID 58 (Y): N 118.387 118.387 116.604 1.783 RESID 58 (Y): HA 5.481 5.481 5.691 -0.210 RESID 58 (Y): C 175.537 175.537 174.917 0.620 RESID 58 (Y): CA 56.514 56.514 56.010 0.504 RESID 58 (Y): CB 40.607 40.607 42.618 -2.011 RESID 58 (Y): H 8.971 8.971 9.149 -0.178 RESID 59 (V): N 122.978 122.978 121.274 1.704 RESID 59 (V): HA 4.376 4.376 4.642 -0.266 RESID 59 (V): C 172.631 172.631 175.293 -2.662 RESID 59 (V): CA 61.217 61.217 61.216 0.001 RESID 59 (V): CB 33.575 33.575 34.304 -0.729 RESID 59 (V): H 8.828 8.828 9.036 -0.208 RESID 60 (E): N 128.557 128.557 127.518 1.039 RESID 60 (E): HA 4.851 4.851 4.535 0.316 RESID 60 (E): C 176.210 176.210 176.077 0.133 RESID 60 (E): CA 53.842 53.842 56.805 -2.963 RESID 60 (E): CB 33.103 33.103 30.480 2.623 RESID 60 (E): H 8.774 8.774 9.146 -0.372 RESID 61 (F): N 126.659 126.659 124.287 2.372 RESID 61 (F): HA 4.916 4.916 4.715 0.201 RESID 61 (F): C 176.011 176.011 177.193 -1.182 RESID 61 (F): CA 58.586 58.586 59.483 -0.897 RESID 61 (F): CB 41.038 41.038 40.440 0.598 RESID 61 (F): H 9.340 9.340 9.288 0.052 RESID 62 (V): N 118.280 118.280 121.486 -3.206 RESID 62 (V): HA 3.743 3.743 3.852 -0.109 RESID 62 (V): C 176.097 176.097 175.405 0.692 RESID 62 (V): CA 65.785 65.785 65.224 0.561 RESID 62 (V): CB 32.811 32.811 32.165 0.646 RESID 62 (V): H 8.184 8.184 8.647 -0.463 RESID 63 (D): N 118.269 118.269 117.270 0.999 RESID 63 (D): HA 5.192 5.192 4.799 0.393 RESID 63 (D): C 176.648 176.648 175.987 0.661 RESID 63 (D): CA 52.639 52.639 52.891 -0.252 RESID 63 (D): CB 44.569 44.569 43.666 0.903 RESID 63 (D): H 8.708 8.708 7.914 0.794 RESID 64 (V): N 121.961 121.961 122.519 -0.558 RESID 64 (V): HA 3.811 3.811 3.908 -0.097 RESID 64 (V): C 178.439 178.439 177.090 1.349 RESID 64 (V): CA 64.819 64.819 64.463 0.356 RESID 64 (V): CB 32.050 32.050 32.386 -0.336 RESID 64 (V): H 8.609 8.609 8.633 -0.024 RESID 65 (S): N 115.305 115.305 114.835 0.470 RESID 65 (S): HA 4.143 4.143 4.238 -0.095 RESID 65 (S): C 176.285 176.285 175.215 1.070 RESID 65 (S): CA 60.158 60.158 60.748 -0.590 RESID 65 (S): CB 62.066 62.066 62.984 -0.918 RESID 65 (S): H 8.492 8.492 8.417 0.075 RESID 66 (S): N 116.053 116.053 116.223 -0.170 RESID 66 (S): HA 4.024 4.024 4.227 -0.203 RESID 66 (S): C 174.528 174.528 174.481 0.047 RESID 66 (S): CA 60.749 60.749 59.072 1.677 RESID 66 (S): CB 63.063 63.063 63.079 -0.016 RESID 66 (S): H 7.414 7.414 7.560 -0.146 RESID 67 (V): N 119.830 119.830 122.782 -2.952 RESID 67 (V): HA 3.320 3.320 3.265 0.055 RESID 67 (V): CA 69.038 69.038 68.185 0.853 RESID 67 (V): CB 29.198 29.198 29.114 0.084 RESID 67 (V): H 7.611 7.611 7.288 0.323 RESID 68 (P): HA 4.265 4.265 4.212 0.053 RESID 68 (P): C 180.457 180.457 178.346 2.111 RESID 68 (P): CA 65.072 65.072 65.419 -0.347 RESID 68 (P): CB 30.738 30.738 31.011 -0.273 RESID 69 (L): N 115.334 115.334 121.046 -5.712 RESID 69 (L): HA 4.099 4.099 3.924 0.175 RESID 69 (L): C 179.450 179.450 178.049 1.401 RESID 69 (L): CA 56.442 56.442 57.511 -1.069 RESID 69 (L): CB 41.122 41.122 41.245 -0.123 RESID 69 (L): H 6.284 6.284 7.321 -1.037 RESID 70 (A): N 122.703 122.703 121.038 1.665 RESID 70 (A): HA 4.175 4.175 3.841 0.334 RESID 70 (A): C 180.611 180.611 180.417 0.194 RESID 70 (A): CA 54.895 54.895 54.675 0.220 RESID 70 (A): CB 19.544 19.544 17.620 1.924 RESID 70 (A): H 8.342 8.342 7.219 1.123 RESID 71 (I): N 118.692 118.692 118.709 -0.017 RESID 71 (I): HA 4.265 4.265 3.639 0.626 RESID 71 (I): C 179.971 179.971 178.237 1.734 RESID 71 (I): CA 65.117 65.117 64.755 0.361 RESID 71 (I): CB 38.600 38.600 37.699 0.901 RESID 71 (I): H 8.255 8.255 7.541 0.714 RESID 72 (G): N 106.417 106.417 106.952 -0.535 RESID 72 (G): C 174.590 174.590 175.564 -0.974 RESID 72 (G): CA 45.891 45.891 46.916 -1.025 RESID 72 (G): H 7.635 7.635 7.975 -0.340 RESID 73 (L): N 120.383 120.383 120.729 -0.346 RESID 73 (L): HA 4.411 4.411 4.403 0.008 RESID 73 (L): C 176.338 176.338 178.122 -1.784 RESID 73 (L): CA 54.949 54.949 54.625 0.324 RESID 73 (L): CB 40.593 40.593 41.105 -0.512 RESID 73 (L): H 7.767 7.767 7.475 0.292 RESID 74 (T): N 115.157 115.157 116.574 -1.417 RESID 74 (T): HA 4.060 4.060 4.218 -0.158 RESID 74 (T): C 175.656 175.656 175.859 -0.203 RESID 74 (T): CA 66.177 66.177 66.171 0.006 RESID 74 (T): CB 69.821 69.821 68.771 1.050 RESID 74 (T): H 7.731 7.731 7.571 0.160 RESID 75 (G): N 117.587 117.587 107.062 10.525 RESID 75 (G): CA 44.625 44.625 44.657 -0.032 RESID 75 (G): H 9.519 9.519 8.096 1.423 RESID 76 (Q): N 120.027 120.027 120.068 -0.041 RESID 76 (Q): HA 4.314 4.314 4.616 -0.302 RESID 76 (Q): C 175.015 175.015 174.858 0.157 RESID 76 (Q): CA 55.819 55.819 54.895 0.924 RESID 76 (Q): CB 28.220 28.220 30.751 -2.531 RESID 76 (Q): H 8.319 8.319 7.910 0.409 RESID 77 (R): N 118.759 118.759 118.088 0.671 RESID 77 (R): HA 4.131 4.131 4.611 -0.480 RESID 77 (R): C 176.209 176.209 175.398 0.811 RESID 77 (R): CA 56.091 56.091 54.866 1.225 RESID 77 (R): CB 31.364 31.364 30.649 0.715 RESID 77 (R): H 8.544 8.544 8.614 -0.070 RESID 78 (V): N 123.886 123.886 125.196 -1.310 RESID 78 (V): HA 3.835 3.835 3.730 0.105 RESID 78 (V): C 176.570 176.570 175.411 1.159 RESID 78 (V): CA 61.470 61.470 63.156 -1.686 RESID 78 (V): CB 32.202 32.202 31.839 0.363 RESID 78 (V): H 8.015 8.015 7.769 0.246 RESID 79 (L): N 129.331 129.331 128.053 1.278 RESID 79 (L): HA 3.832 3.832 3.972 -0.140 RESID 79 (L): CA 55.773 55.773 55.201 0.572 RESID 79 (L): CB 39.541 39.541 39.064 0.477 RESID 79 (L): H 9.570 9.570 8.847 0.723 RESID 80 (G): N 100.301 100.301 104.981 -4.680 RESID 80 (G): CA 45.229 45.229 44.779 0.450 RESID 80 (G): H 8.316 8.316 7.981 0.335 RESID 81 (V): N 122.763 122.763 121.062 1.701 RESID 81 (V): HA 4.637 4.637 4.483 0.154 RESID 81 (V): CA 59.355 59.355 58.803 0.552 RESID 81 (V): CB 34.897 34.897 31.505 3.392 RESID 81 (V): H 7.632 7.632 7.747 -0.115 RESID 82 (P): HA 4.332 4.332 4.831 -0.499 RESID 82 (P): C 175.005 175.005 175.724 -0.719 RESID 82 (P): CA 62.503 62.503 61.848 0.655 RESID 82 (P): CB 31.280 31.280 32.969 -1.689 RESID 83 (I): N 126.022 126.022 117.338 8.684 RESID 83 (I): HA 4.626 4.626 4.995 -0.369 RESID 83 (I): C 175.679 175.679 174.373 1.306 RESID 83 (I): CA 60.969 60.969 58.611 2.358 RESID 83 (I): CB 40.913 40.913 42.020 -1.107 RESID 83 (I): H 8.391 8.391 7.491 0.900 RESID 84 (I): N 125.284 125.284 126.854 -1.570 RESID 84 (I): HA 4.433 4.433 4.384 0.049 RESID 84 (I): C 174.418 174.418 177.863 -3.445 RESID 84 (I): CA 61.313 61.313 59.015 2.298 RESID 84 (I): CB 39.900 39.900 37.458 2.442 RESID 84 (I): H 7.842 7.842 8.319 -0.477 RESID 85 (V): N 128.143 128.143 123.003 5.140 RESID 85 (V): HA 3.617 3.617 3.925 -0.308 RESID 85 (V): CA 64.887 64.887 63.770 1.117 RESID 85 (V): CB 34.069 34.069 30.335 3.734 RESID 85 (V): H 8.400 8.400 8.675 -0.275 RESID 86 (Q): N 122.965 122.965 119.872 3.093 RESID 86 (Q): HA 4.903 4.903 4.117 0.786 RESID 86 (Q): C 175.590 175.590 176.116 -0.526 RESID 86 (Q): CA 60.756 60.756 56.776 3.980 RESID 86 (Q): CB 34.013 34.013 28.913 5.101 RESID 86 (Q): H 9.242 9.242 7.675 1.567 RESID 87 (A): N 123.174 123.174 119.176 3.998 RESID 87 (A): HA 4.356 4.356 4.049 0.307 RESID 87 (A): C 178.095 178.095 176.338 1.757 RESID 87 (A): CA 52.825 52.825 52.763 0.062 RESID 87 (A): CB 18.534 18.534 18.665 -0.131 RESID 87 (A): H 8.907 8.907 7.887 1.020 RESID 88 (S): N 114.952 114.952 117.286 -2.334 RESID 88 (S): HA 4.294 4.294 4.782 -0.488 RESID 88 (S): C 175.470 175.470 173.790 1.680 RESID 88 (S): CA 59.617 59.617 58.215 1.402 RESID 88 (S): CB 63.409 63.409 62.967 0.442 RESID 88 (S): H 8.343 8.343 8.533 -0.190 RESID 89 (Q): N 121.151 121.151 126.449 -5.298 RESID 89 (Q): HA 4.313 4.313 4.557 -0.244 RESID 89 (Q): C 175.838 175.838 176.229 -0.391 RESID 89 (Q): CA 55.286 55.286 55.152 0.134 RESID 89 (Q): CB 29.333 29.333 30.908 -1.575 RESID 89 (Q): H 8.348 8.348 8.295 0.053 RESID 90 (A): N 124.942 124.942 125.300 -0.358 RESID 90 (A): HA 4.203 4.203 4.054 0.149 RESID 90 (A): C 178.381 178.381 176.594 1.787 RESID 90 (A): CA 52.762 52.762 52.919 -0.157 RESID 90 (A): CB 19.071 19.071 18.896 0.175 RESID 90 (A): H 8.245 8.245 8.486 -0.241 RESID 91 (E): N 119.604 119.604 119.220 0.384 RESID 91 (E): HA 4.153 4.153 4.450 -0.297 RESID 91 (E): C 176.986 176.986 176.767 0.219 RESID 91 (E): CA 56.535 56.535 56.082 0.453 RESID 91 (E): CB 30.029 30.029 29.924 0.105 RESID 91 (E): H 8.414 8.414 8.679 -0.265 RESID 92 (K): N 121.284 121.284 120.582 0.702 RESID 92 (K): HA 4.290 4.290 4.445 -0.155 RESID 92 (K): C 176.699 176.699 175.992 0.707 RESID 92 (K): CA 56.042 56.042 55.724 0.318 RESID 92 (K): CB 32.705 32.705 32.974 -0.269 RESID 92 (K): H 8.212 8.212 8.133 0.079 RESID 93 (N): N 119.221 119.221 118.127 1.094 RESID 93 (N): HA 4.700 4.700 4.391 0.309 RESID 93 (N): C 174.424 174.424 174.235 0.189 RESID 93 (N): CA 53.110 53.110 53.062 0.048 RESID 93 (N): CB 38.726 38.726 37.779 0.947 RESID 93 (N): H 8.370 8.370 8.485 -0.115 N HA C CA CB H RESID 3 (M): ----- 0.470 0.836 -0.739 1.677 ----- RESID 4 (N): 2.580 -0.165 1.321 0.484 -2.037 0.484 RESID 5 (L): -1.747 0.124 1.566 -0.695 2.401 -0.470 RESID 6 (T): -4.359 0.148 ----- -0.162 -0.228 0.785 RESID 7 (P): ----- -0.010 ----- -0.151 -0.279 ----- RESID 8 (E): -1.049 0.066 ----- -0.227 -0.314 -0.076 RESID 9 (E): 3.220 -0.033 1.674 -0.269 1.130 -0.190 RESID 10 (R): 1.383 -0.260 1.928 0.853 -0.615 0.692 RESID 11 (D): 3.936 -0.254 1.876 1.776 -0.952 0.943 RESID 12 (A): -0.312 -0.070 -1.114 1.186 -0.419 -0.002 RESID 13 (R): -5.171 0.256 -0.213 -1.599 0.720 -0.502 RESID 14 (T): 3.314 0.357 1.340 0.459 -2.262 0.233 RESID 15 (V): -2.893 0.366 -0.507 -1.846 0.536 0.309 RESID 16 (F): -6.664 0.531 -0.149 -1.262 3.168 0.535 RESID 17 (C): -4.752 1.124 0.459 -1.782 0.719 0.233 RESID 18 (M): -4.584 -0.242 -1.553 -0.074 -4.895 0.444 RESID 19 (Q): -1.790 -0.194 -0.513 0.211 -0.341 0.051 RESID 20 (L): -2.239 0.033 0.241 -2.239 0.904 0.493 RESID 21 (A): 4.516 -0.128 0.582 -0.739 -0.595 1.316 RESID 22 (A): 0.870 -0.073 1.799 0.737 -0.298 -0.012 RESID 23 (R): -5.934 -0.126 0.947 -0.068 -1.063 -0.067 RESID 24 (I): 0.220 -0.117 -3.240 0.039 -0.259 -0.327 RESID 25 (R): -3.591 0.351 ----- -1.981 0.542 0.685 RESID 26 (P): ----- -0.334 ----- 1.957 -0.576 ----- RESID 27 (R): -3.699 -0.202 1.480 1.406 -1.132 0.370 RESID 28 (D): -5.091 0.001 2.193 0.307 1.096 -0.346 RESID 29 (L): -0.705 0.308 0.083 -0.889 0.911 -0.600 RESID 30 (E): 3.859 -0.109 1.111 1.004 0.862 0.057 RESID 31 (E): -0.684 -0.042 1.509 1.082 0.342 0.802 RESID 32 (F): 0.081 0.177 -0.418 0.016 1.073 0.312 RESID 33 (F): -4.237 0.179 -0.653 2.955 0.521 1.324 RESID 34 (S): 1.320 0.665 -0.830 0.552 -0.048 -0.299 RESID 35 (T): -4.701 -0.148 0.831 -0.463 -0.194 -0.475 RESID 36 (V): -2.805 -0.042 1.170 -0.619 -1.311 -0.118 RESID 37 (G): 1.545 ----- ----- 0.267 ----- 0.372 RESID 38 (K): -2.578 -0.064 ----- -0.020 -2.317 -0.188 RESID 39 (V): 3.245 -0.757 ----- 1.147 -0.899 0.747 RESID 40 (R): 0.584 -0.208 0.193 -0.137 -0.247 0.597 RESID 41 (D): 0.000 0.118 0.067 0.052 1.085 0.056 RESID 42 (V): 6.400 -0.648 0.338 1.852 -1.182 -0.364 RESID 43 (R): 5.206 -0.019 1.437 -1.723 -0.436 -0.008 RESID 44 (M): 1.923 -0.088 1.404 -1.455 -3.119 0.530 RESID 45 (I): 0.715 0.018 0.403 -0.988 1.070 -0.115 RESID 46 (S): 0.126 0.261 -1.395 -1.462 1.105 -0.164 RESID 47 (D): -0.554 0.109 0.929 -1.570 2.117 -0.013 RESID 48 (R): 4.559 0.443 1.301 -2.001 0.632 0.037 RESID 49 (N): 0.249 0.331 0.999 -0.358 1.899 -0.138 RESID 50 (S): 2.296 0.296 1.114 -1.780 1.065 -0.477 RESID 51 (R): 3.785 -0.177 1.412 0.147 -2.315 0.184 RESID 52 (R): 3.391 0.381 ----- -1.056 1.549 -0.216 RESID 53 (S): 0.777 0.003 ----- -0.519 1.853 -0.307 RESID 54 (K): 1.470 0.331 ----- -1.386 0.744 0.199 RESID 55 (G): 2.854 ----- 0.769 1.425 ----- 0.589 RESID 56 (I): -0.157 -0.464 1.705 -0.211 0.898 -0.052 RESID 57 (A): -4.699 -0.114 0.226 -0.580 1.222 -0.260 RESID 58 (Y): 1.783 -0.210 0.620 0.504 -2.011 -0.178 RESID 59 (V): 1.704 -0.266 -2.662 0.001 -0.729 -0.208 RESID 60 (E): 1.039 0.316 0.133 -2.963 2.623 -0.372 RESID 61 (F): 2.372 0.201 -1.182 -0.897 0.598 0.052 RESID 62 (V): -3.206 -0.109 0.692 0.561 0.646 -0.463 RESID 63 (D): 0.999 0.393 0.661 -0.252 0.903 0.794 RESID 64 (V): -0.558 -0.097 1.349 0.356 -0.336 -0.024 RESID 65 (S): 0.470 -0.095 1.070 -0.590 -0.918 0.075 RESID 66 (S): -0.170 -0.203 0.047 1.677 -0.016 -0.146 RESID 67 (V): -2.952 0.055 ----- 0.853 0.084 0.323 RESID 68 (P): ----- 0.053 2.111 -0.347 -0.273 ----- RESID 69 (L): -5.712 0.175 1.401 -1.069 -0.123 -1.037 RESID 70 (A): 1.665 0.334 0.194 0.220 1.924 1.123 RESID 71 (I): -0.017 0.626 1.734 0.361 0.901 0.714 RESID 72 (G): -0.535 ----- -0.974 -1.025 ----- -0.340 RESID 73 (L): -0.346 0.008 -1.784 0.324 -0.512 0.292 RESID 74 (T): -1.417 -0.158 -0.203 0.006 1.050 0.160 RESID 75 (G): 10.525 ----- ----- -0.032 ----- 1.423 RESID 76 (Q): -0.041 -0.302 0.157 0.924 -2.531 0.409 RESID 77 (R): 0.671 -0.480 0.811 1.225 0.715 -0.070 RESID 78 (V): -1.310 0.105 1.159 -1.686 0.363 0.246 RESID 79 (L): 1.278 -0.140 ----- 0.572 0.477 0.723 RESID 80 (G): -4.680 ----- ----- 0.450 ----- 0.335 RESID 81 (V): 1.701 0.154 ----- 0.552 3.392 -0.115 RESID 82 (P): ----- -0.499 -0.719 0.655 -1.689 ----- RESID 83 (I): 8.684 -0.369 1.306 2.358 -1.107 0.900 RESID 84 (I): -1.570 0.049 -3.445 2.298 2.442 -0.477 RESID 85 (V): 5.140 -0.308 ----- 1.117 3.734 -0.275 RESID 86 (Q): 3.093 0.786 -0.526 3.980 5.101 1.567 RESID 87 (A): 3.998 0.307 1.757 0.062 -0.131 1.020 RESID 88 (S): -2.334 -0.488 1.680 1.402 0.442 -0.190 RESID 89 (Q): -5.298 -0.244 -0.391 0.134 -1.575 0.053 RESID 90 (A): -0.358 0.149 1.787 -0.157 0.175 -0.241 RESID 91 (E): 0.384 -0.297 0.219 0.453 0.105 -0.265 RESID 92 (K): 0.702 -0.155 0.707 0.318 -0.269 0.079 RESID 93 (N): 1.094 0.309 0.189 0.048 0.947 -0.115 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 86 Average Difference: -0.072 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 87 Average Difference: -0.027 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 75 Average Difference: -0.432 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 92 Average Difference: 0.009 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.534 ppm Count: 87 Average Difference: -0.215 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 86 Average Difference: -0.155 +/- 0.506 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.911 -0.218 RESID 2 (H): C 175.244 175.244 175.155 0.089 RESID 2 (H): CA 55.849 55.849 55.193 0.656 RESID 2 (H): CB 30.165 30.165 29.966 0.199 RESID 3 (M): HA 4.464 4.464 4.485 -0.021 RESID 3 (M): C 175.896 175.896 176.418 -0.522 RESID 3 (M): CA 55.188 55.188 56.219 -1.031 RESID 3 (M): CB 32.736 32.736 32.895 -0.159 RESID 4 (N): N 120.610 120.610 120.969 -0.359 RESID 4 (N): HA 4.752 4.752 4.844 -0.092 RESID 4 (N): C 175.033 175.033 173.838 1.195 RESID 4 (N): CA 52.728 52.728 52.883 -0.155 RESID 4 (N): CB 38.604 38.604 39.020 -0.416 RESID 4 (N): H 8.564 8.564 8.578 -0.014 RESID 5 (L): N 122.314 122.314 122.708 -0.394 RESID 5 (L): HA 4.610 4.610 4.772 -0.162 RESID 5 (L): C 178.178 178.178 177.307 0.871 RESID 5 (L): CA 54.305 54.305 54.519 -0.214 RESID 5 (L): CB 43.343 43.343 41.137 2.206 RESID 5 (L): H 8.046 8.046 7.700 0.346 RESID 6 (T): N 115.483 115.483 119.498 -4.015 RESID 6 (T): HA 4.626 4.626 4.787 -0.161 RESID 6 (T): CA 60.039 60.039 59.788 0.251 RESID 6 (T): CB 68.119 68.119 69.700 -1.581 RESID 6 (T): H 8.948 8.948 8.097 0.851 RESID 7 (P): HA 4.143 4.143 4.188 -0.045 RESID 7 (P): CA 65.573 65.573 65.451 0.121 RESID 7 (P): CB 31.640 31.640 31.930 -0.290 RESID 8 (E): N 116.691 116.691 118.098 -1.407 RESID 8 (E): HA 4.111 4.111 4.137 -0.026 RESID 8 (E): CA 59.572 59.572 59.059 0.513 RESID 8 (E): CB 28.889 28.889 29.271 -0.382 RESID 8 (E): H 8.753 8.753 8.645 0.108 RESID 9 (E): N 121.235 121.235 119.779 1.456 RESID 9 (E): HA 4.041 4.041 3.996 0.045 RESID 9 (E): C 180.194 180.194 178.873 1.321 RESID 9 (E): CA 58.527 58.527 59.456 -0.929 RESID 9 (E): CB 30.566 30.566 29.603 0.963 RESID 9 (E): H 7.823 7.823 7.918 -0.095 RESID 10 (R): N 120.373 120.373 116.939 3.434 RESID 10 (R): HA 3.887 3.887 4.098 -0.211 RESID 10 (R): C 180.714 180.714 177.608 3.106 RESID 10 (R): CA 59.785 59.785 58.638 1.147 RESID 10 (R): CB 29.871 29.871 30.244 -0.373 RESID 10 (R): H 8.363 8.363 7.495 0.868 RESID 11 (D): N 123.103 123.103 118.093 5.010 RESID 11 (D): HA 4.314 4.314 4.686 -0.372 RESID 11 (D): C 179.081 179.081 176.498 2.583 RESID 11 (D): CA 57.683 57.683 55.229 2.454 RESID 11 (D): CB 40.022 40.022 41.208 -1.185 RESID 11 (D): H 8.709 8.709 7.749 0.960 RESID 12 (A): N 119.926 119.926 121.709 -1.783 RESID 12 (A): HA 4.243 4.243 4.177 0.066 RESID 12 (A): C 177.593 177.593 178.805 -1.212 RESID 12 (A): CA 53.808 53.808 53.951 -0.143 RESID 12 (A): CB 18.341 18.341 19.462 -1.121 RESID 12 (A): H 7.615 7.615 7.546 0.069 RESID 13 (R): N 113.504 113.504 113.809 -0.305 RESID 13 (R): HA 4.427 4.427 3.946 0.481 RESID 13 (R): C 174.905 174.905 175.589 -0.684 RESID 13 (R): CA 55.588 55.588 58.081 -2.493 RESID 13 (R): CB 30.789 30.789 28.525 2.264 RESID 13 (R): H 7.204 7.204 8.120 -0.915 RESID 14 (T): N 117.103 117.103 115.272 1.831 RESID 14 (T): HA 5.589 5.589 4.782 0.807 RESID 14 (T): C 174.610 174.610 175.071 -0.461 RESID 14 (T): CA 61.993 61.993 63.036 -1.043 RESID 14 (T): CB 70.185 70.185 70.227 -0.042 RESID 14 (T): H 7.685 7.685 7.463 0.222 RESID 15 (V): N 117.127 117.127 118.248 -1.121 RESID 15 (V): HA 5.080 5.080 4.559 0.521 RESID 15 (V): C 173.786 173.786 174.076 -0.290 RESID 15 (V): CA 58.585 58.585 59.061 -0.476 RESID 15 (V): CB 33.823 33.823 35.034 -1.211 RESID 15 (V): H 9.154 9.154 8.717 0.437 RESID 16 (F): N 122.697 122.697 120.998 1.699 RESID 16 (F): HA 5.183 5.183 4.939 0.244 RESID 16 (F): C 174.520 174.520 174.160 0.360 RESID 16 (F): CA 54.981 54.981 55.838 -0.857 RESID 16 (F): CB 42.266 42.266 41.438 0.828 RESID 16 (F): H 9.359 9.359 8.530 0.829 RESID 17 (C): N 122.356 122.356 127.745 -5.389 RESID 17 (C): HA 5.567 5.567 4.524 1.043 RESID 17 (C): C 173.018 173.018 173.170 -0.152 RESID 17 (C): CA 55.708 55.708 57.880 -2.172 RESID 17 (C): CB 30.776 30.776 30.035 0.740 RESID 17 (C): H 8.931 8.931 9.035 -0.104 RESID 18 (M): N 117.884 117.884 123.188 -5.304 RESID 18 (M): HA 4.846 4.846 4.382 0.464 RESID 18 (M): C 173.706 173.706 174.366 -0.660 RESID 18 (M): CA 53.623 53.623 54.563 -0.940 RESID 18 (M): CB 31.772 31.772 32.386 -0.614 RESID 18 (M): H 8.818 8.818 8.624 0.194 RESID 19 (Q): N 115.022 115.022 118.436 -3.414 RESID 19 (Q): HA 3.698 3.698 4.339 -0.641 RESID 19 (Q): C 173.403 173.403 174.704 -1.301 RESID 19 (Q): CA 57.009 57.009 54.739 2.270 RESID 19 (Q): CB 27.922 27.922 29.792 -1.870 RESID 19 (Q): H 8.463 8.463 7.983 0.480 RESID 20 (L): N 116.032 116.032 120.872 -4.840 RESID 20 (L): HA 4.254 4.254 4.153 0.101 RESID 20 (L): C 177.827 177.827 176.567 1.260 RESID 20 (L): CA 52.595 52.595 55.058 -2.463 RESID 20 (L): CB 43.258 43.258 42.535 0.723 RESID 20 (L): H 7.685 7.685 7.096 0.589 RESID 21 (A): N 125.644 125.644 124.218 1.426 RESID 21 (A): HA 4.145 4.145 4.168 -0.023 RESID 21 (A): C 178.868 178.868 176.888 1.980 RESID 21 (A): CA 51.661 51.661 52.431 -0.770 RESID 21 (A): CB 19.354 19.354 19.529 -0.175 RESID 21 (A): H 9.473 9.473 8.369 1.104 RESID 22 (A): N 124.495 124.495 118.883 5.612 RESID 22 (A): HA 4.109 4.109 4.541 -0.432 RESID 22 (A): C 179.705 179.705 177.028 2.677 RESID 22 (A): CA 54.560 54.560 52.220 2.340 RESID 22 (A): CB 18.358 18.358 18.990 -0.632 RESID 22 (A): H 8.583 8.583 8.323 0.260 RESID 23 (R): N 111.716 111.716 118.697 -6.981 RESID 23 (R): HA 4.368 4.368 4.486 -0.118 RESID 23 (R): C 176.243 176.243 175.546 0.697 RESID 23 (R): CA 55.136 55.136 55.582 -0.446 RESID 23 (R): CB 29.161 29.161 30.882 -1.721 RESID 23 (R): H 7.905 7.905 8.378 -0.473 RESID 24 (I): N 121.734 121.734 121.721 0.013 RESID 24 (I): HA 3.892 3.892 4.041 -0.149 RESID 24 (I): C 173.297 173.297 175.502 -2.205 RESID 24 (I): CA 61.336 61.336 60.999 0.337 RESID 24 (I): CB 38.751 38.751 38.989 -0.238 RESID 24 (I): H 7.270 7.270 7.662 -0.392 RESID 25 (R): N 125.810 125.810 128.114 -2.304 RESID 25 (R): HA 4.955 4.955 4.481 0.474 RESID 25 (R): CA 52.417 52.417 54.785 -2.368 RESID 25 (R): CB 30.964 30.964 29.731 1.233 RESID 25 (R): H 8.994 8.994 8.521 0.473 RESID 26 (P): HA 4.060 4.060 4.193 -0.133 RESID 26 (P): CA 66.672 66.672 65.651 1.021 RESID 26 (P): CB 31.460 31.460 32.007 -0.547 RESID 27 (R): N 114.118 114.118 117.530 -3.412 RESID 27 (R): HA 4.240 4.240 4.302 -0.062 RESID 27 (R): C 178.376 178.376 177.569 0.807 RESID 27 (R): CA 58.115 58.115 58.866 -0.751 RESID 27 (R): CB 29.541 29.541 29.836 -0.295 RESID 27 (R): H 8.362 8.362 8.479 -0.117 RESID 28 (D): N 116.954 116.954 120.704 -3.750 RESID 28 (D): HA 4.461 4.461 4.444 0.017 RESID 28 (D): C 180.328 180.328 178.512 1.816 RESID 28 (D): CA 57.527 57.527 57.372 0.155 RESID 28 (D): CB 41.564 41.564 40.332 1.232 RESID 28 (D): H 7.688 7.688 7.675 0.013 RESID 29 (L): N 117.931 117.931 116.815 1.116 RESID 29 (L): HA 4.317 4.317 4.208 0.109 RESID 29 (L): C 178.541 178.541 178.585 -0.044 RESID 29 (L): CA 56.849 56.849 56.547 0.302 RESID 29 (L): CB 41.772 41.772 40.973 0.799 RESID 29 (L): H 7.173 7.173 7.638 -0.465 RESID 30 (E): N 121.321 121.321 119.911 1.410 RESID 30 (E): HA 3.788 3.788 4.459 -0.671 RESID 30 (E): C 179.497 179.497 178.555 0.942 RESID 30 (E): CA 60.299 60.299 58.995 1.304 RESID 30 (E): CB 29.672 29.672 29.921 -0.249 RESID 30 (E): H 8.632 8.632 7.868 0.764 RESID 31 (E): N 118.162 118.162 120.406 -2.244 RESID 31 (E): HA 4.067 4.067 4.113 -0.046 RESID 31 (E): C 179.635 179.635 178.075 1.560 RESID 31 (E): CA 59.357 59.357 59.288 0.068 RESID 31 (E): CB 29.496 29.496 29.413 0.083 RESID 31 (E): H 8.405 8.405 8.562 -0.157 RESID 32 (F): N 120.127 120.127 119.101 1.026 RESID 32 (F): HA 4.353 4.353 4.084 0.269 RESID 32 (F): C 177.183 177.183 177.342 -0.159 RESID 32 (F): CA 60.941 60.941 60.774 0.167 RESID 32 (F): CB 39.922 39.922 38.707 1.215 RESID 32 (F): H 7.767 7.767 8.059 -0.292 RESID 33 (F): N 112.879 112.879 116.601 -3.722 RESID 33 (F): HA 4.251 4.251 4.023 0.228 RESID 33 (F): C 177.304 177.304 178.173 -0.869 RESID 33 (F): CA 61.179 61.179 60.190 0.989 RESID 33 (F): CB 38.580 38.580 38.332 0.248 RESID 33 (F): H 8.489 8.489 7.752 0.737 RESID 34 (S): N 115.870 115.870 115.288 0.582 RESID 34 (S): HA 5.119 5.119 4.638 0.481 RESID 34 (S): C 175.464 175.464 176.165 -0.701 RESID 34 (S): CA 61.268 61.268 60.119 1.149 RESID 34 (S): CB 62.915 62.915 62.944 -0.029 RESID 34 (S): H 7.997 7.997 8.127 -0.130 RESID 35 (T): N 110.934 110.934 116.096 -5.162 RESID 35 (T): HA 4.147 4.147 4.167 -0.020 RESID 35 (T): C 176.410 176.410 175.386 1.024 RESID 35 (T): CA 63.756 63.756 65.159 -1.403 RESID 35 (T): CB 68.802 68.802 69.291 -0.489 RESID 35 (T): H 7.188 7.188 7.746 -0.558 RESID 36 (V): N 111.644 111.644 118.598 -6.954 RESID 36 (V): HA 4.623 4.623 4.436 0.187 RESID 36 (V): C 176.046 176.046 175.160 0.886 RESID 36 (V): CA 60.472 60.472 61.372 -0.900 RESID 36 (V): CB 32.425 32.425 33.942 -1.517 RESID 36 (V): H 7.665 7.665 7.767 -0.102 RESID 37 (G): N 109.343 109.343 107.226 2.117 RESID 37 (G): CA 45.269 45.269 45.792 -0.523 RESID 37 (G): H 7.640 7.640 7.694 -0.054 RESID 38 (K): N 117.953 117.953 119.365 -1.412 RESID 38 (K): HA 4.539 4.539 4.528 0.011 RESID 38 (K): CA 55.724 55.724 54.890 0.834 RESID 38 (K): CB 32.875 32.875 34.705 -1.830 RESID 38 (K): H 8.246 8.246 8.307 -0.061 RESID 39 (V): N 128.639 128.639 122.883 5.756 RESID 39 (V): HA 3.685 3.685 3.739 -0.054 RESID 39 (V): CA 62.816 62.816 60.087 2.729 RESID 39 (V): CB 32.992 32.992 35.239 -2.247 RESID 39 (V): H 9.126 9.126 8.216 0.910 RESID 40 (R): N 129.292 129.292 126.658 2.634 RESID 40 (R): HA 4.279 4.279 4.566 -0.287 RESID 40 (R): C 175.643 175.643 175.659 -0.016 RESID 40 (R): CA 56.334 56.334 56.682 -0.348 RESID 40 (R): CB 31.660 31.660 32.257 -0.597 RESID 40 (R): H 9.573 9.573 8.922 0.651 RESID 41 (D): N 116.255 116.255 113.721 2.534 RESID 41 (D): HA 4.840 4.840 4.746 0.094 RESID 41 (D): C 173.674 173.674 173.376 0.298 RESID 41 (D): CA 53.705 53.705 53.703 0.002 RESID 41 (D): CB 44.903 44.903 44.054 0.849 RESID 41 (D): H 7.762 7.762 7.885 -0.123 RESID 42 (V): N 122.442 122.442 119.555 2.887 RESID 42 (V): HA 4.635 4.635 4.736 -0.101 RESID 42 (V): C 174.714 174.714 173.973 0.741 RESID 42 (V): CA 61.274 61.274 60.440 0.834 RESID 42 (V): CB 34.832 34.832 35.132 -0.300 RESID 42 (V): H 7.939 7.939 8.420 -0.481 RESID 43 (R): N 126.687 126.687 126.768 -0.081 RESID 43 (R): HA 4.765 4.765 4.742 0.023 RESID 43 (R): C 175.278 175.278 174.542 0.736 RESID 43 (R): CA 54.378 54.378 54.743 -0.365 RESID 43 (R): CB 32.434 32.434 34.081 -1.647 RESID 43 (R): H 9.171 9.171 9.025 0.146 RESID 44 (M): N 123.092 123.092 118.073 5.019 RESID 44 (M): HA 4.906 4.906 5.221 -0.315 RESID 44 (M): C 176.360 176.360 175.806 0.554 RESID 44 (M): CA 53.152 53.152 54.812 -1.660 RESID 44 (M): CB 32.940 32.940 35.576 -2.636 RESID 44 (M): H 8.939 8.939 8.384 0.555 RESID 45 (I): N 124.146 124.146 125.830 -1.684 RESID 45 (I): HA 4.460 4.460 4.210 0.250 RESID 45 (I): C 175.961 175.961 175.653 0.308 RESID 45 (I): CA 59.947 59.947 61.059 -1.112 RESID 45 (I): CB 38.193 38.193 35.987 2.206 RESID 45 (I): H 8.319 8.319 8.493 -0.174 RESID 46 (S): N 121.541 121.541 124.543 -3.002 RESID 46 (S): HA 4.709 4.709 4.516 0.193 RESID 46 (S): C 174.061 174.061 173.724 0.337 RESID 46 (S): CA 57.381 57.381 59.119 -1.738 RESID 46 (S): CB 64.273 64.273 62.467 1.806 RESID 46 (S): H 8.653 8.653 8.223 0.430 RESID 47 (D): N 123.132 123.132 126.385 -3.253 RESID 47 (D): HA 4.658 4.658 4.981 -0.323 RESID 47 (D): C 177.203 177.203 174.976 2.227 RESID 47 (D): CA 53.662 53.662 53.224 0.438 RESID 47 (D): CB 41.920 41.920 43.355 -1.435 RESID 47 (D): H 8.598 8.598 8.064 0.534 RESID 48 (R): N 122.881 122.881 118.757 4.124 RESID 48 (R): HA 4.207 4.207 4.424 -0.217 RESID 48 (R): C 177.090 177.090 175.465 1.625 RESID 48 (R): CA 57.206 57.206 56.621 0.585 RESID 48 (R): CB 29.775 29.775 32.233 -2.458 RESID 48 (R): H 8.648 8.648 8.305 0.343 RESID 49 (N): N 117.245 117.245 117.880 -0.635 RESID 49 (N): HA 4.746 4.746 4.900 -0.154 RESID 49 (N): C 175.822 175.822 174.384 1.438 RESID 49 (N): CA 53.592 53.592 53.344 0.248 RESID 49 (N): CB 38.910 38.910 39.400 -0.490 RESID 49 (N): H 8.502 8.502 8.228 0.274 RESID 50 (S): N 114.891 114.891 117.151 -2.260 RESID 50 (S): HA 4.429 4.429 4.682 -0.253 RESID 50 (S): C 175.339 175.339 173.876 1.463 RESID 50 (S): CA 58.396 58.396 59.160 -0.764 RESID 50 (S): CB 63.681 63.681 64.841 -1.160 RESID 50 (S): H 8.158 8.158 8.867 -0.709 RESID 51 (R): N 120.957 120.957 121.217 -0.260 RESID 51 (R): HA 4.289 4.289 4.552 -0.263 RESID 51 (R): C 176.845 176.845 176.565 0.280 RESID 51 (R): CA 56.672 56.672 55.783 0.889 RESID 51 (R): CB 29.620 29.620 30.406 -0.786 RESID 51 (R): H 8.451 8.451 8.781 -0.330 RESID 52 (R): N 119.405 119.405 120.942 -1.537 RESID 52 (R): HA 4.420 4.420 4.228 0.192 RESID 52 (R): CA 55.765 55.765 58.808 -3.043 RESID 52 (R): CB 30.875 30.875 30.346 0.529 RESID 52 (R): H 8.159 8.159 8.400 -0.241 RESID 53 (S): N 116.328 116.328 110.001 6.327 RESID 53 (S): HA 4.492 4.492 4.184 0.308 RESID 53 (S): CA 58.142 58.142 58.678 -0.536 RESID 53 (S): CB 63.447 63.447 62.378 1.069 RESID 53 (S): H 8.370 8.370 8.483 -0.113 RESID 54 (K): N 122.099 122.099 111.686 10.413 RESID 54 (K): HA 4.499 4.499 3.884 0.615 RESID 54 (K): CA 55.563 55.563 56.441 -0.878 RESID 54 (K): CB 33.079 33.079 29.545 3.534 RESID 54 (K): H 8.374 8.374 8.010 0.364 RESID 55 (G): N 109.513 109.513 106.109 3.404 RESID 55 (G): C 172.962 172.962 172.477 0.485 RESID 55 (G): CA 45.894 45.894 44.958 0.936 RESID 55 (G): H 8.592 8.592 8.375 0.217 RESID 56 (I): N 114.180 114.180 118.952 -4.772 RESID 56 (I): HA 5.012 5.012 5.429 -0.417 RESID 56 (I): C 175.172 175.172 173.976 1.196 RESID 56 (I): CA 58.731 58.731 57.660 1.071 RESID 56 (I): CB 42.162 42.162 41.318 0.844 RESID 56 (I): H 7.618 7.618 7.915 -0.297 RESID 57 (A): N 121.556 121.556 125.233 -3.677 RESID 57 (A): HA 5.120 5.120 5.144 -0.024 RESID 57 (A): C 175.094 175.094 175.026 0.068 RESID 57 (A): CA 50.699 50.699 51.716 -1.017 RESID 57 (A): CB 24.170 24.170 22.885 1.285 RESID 57 (A): H 8.308 8.308 8.371 -0.063 RESID 58 (Y): N 118.387 118.387 118.540 -0.153 RESID 58 (Y): HA 5.481 5.481 5.522 -0.041 RESID 58 (Y): C 175.537 175.537 174.894 0.643 RESID 58 (Y): CA 56.514 56.514 56.428 0.086 RESID 58 (Y): CB 40.607 40.607 42.645 -2.038 RESID 58 (Y): H 8.971 8.971 8.302 0.669 RESID 59 (V): N 122.978 122.978 119.929 3.049 RESID 59 (V): HA 4.376 4.376 4.688 -0.312 RESID 59 (V): C 172.631 172.631 174.687 -2.056 RESID 59 (V): CA 61.217 61.217 61.275 -0.058 RESID 59 (V): CB 33.575 33.575 34.061 -0.486 RESID 59 (V): H 8.828 8.828 8.833 -0.005 RESID 60 (E): N 128.557 128.557 128.165 0.392 RESID 60 (E): HA 4.851 4.851 4.588 0.263 RESID 60 (E): C 176.210 176.210 175.486 0.724 RESID 60 (E): CA 53.842 53.842 54.615 -0.773 RESID 60 (E): CB 33.103 33.103 30.417 2.686 RESID 60 (E): H 8.774 8.774 8.779 -0.005 RESID 61 (F): N 126.659 126.659 124.972 1.687 RESID 61 (F): HA 4.916 4.916 4.202 0.714 RESID 61 (F): C 176.011 176.011 176.550 -0.539 RESID 61 (F): CA 58.586 58.586 59.926 -1.340 RESID 61 (F): CB 41.038 41.038 39.743 1.295 RESID 61 (F): H 9.340 9.340 8.229 1.111 RESID 62 (V): N 118.280 118.280 119.811 -1.531 RESID 62 (V): HA 3.743 3.743 3.824 -0.081 RESID 62 (V): C 176.097 176.097 175.584 0.513 RESID 62 (V): CA 65.785 65.785 65.078 0.707 RESID 62 (V): CB 32.811 32.811 32.218 0.593 RESID 62 (V): H 8.184 8.184 7.931 0.253 RESID 63 (D): N 118.269 118.269 116.192 2.077 RESID 63 (D): HA 5.192 5.192 4.972 0.220 RESID 63 (D): C 176.648 176.648 176.019 0.629 RESID 63 (D): CA 52.639 52.639 52.933 -0.294 RESID 63 (D): CB 44.569 44.569 44.445 0.124 RESID 63 (D): H 8.708 8.708 7.996 0.712 RESID 64 (V): N 121.961 121.961 124.084 -2.123 RESID 64 (V): HA 3.811 3.811 3.917 -0.106 RESID 64 (V): C 178.439 178.439 176.904 1.535 RESID 64 (V): CA 64.819 64.819 64.636 0.183 RESID 64 (V): CB 32.050 32.050 32.056 -0.006 RESID 64 (V): H 8.609 8.609 8.642 -0.033 RESID 65 (S): N 115.305 115.305 115.519 -0.214 RESID 65 (S): HA 4.143 4.143 4.235 -0.092 RESID 65 (S): C 176.285 176.285 175.716 0.569 RESID 65 (S): CA 60.158 60.158 60.794 -0.636 RESID 65 (S): CB 62.066 62.066 62.876 -0.809 RESID 65 (S): H 8.492 8.492 8.560 -0.068 RESID 66 (S): N 116.053 116.053 115.770 0.283 RESID 66 (S): HA 4.024 4.024 4.476 -0.452 RESID 66 (S): C 174.528 174.528 174.985 -0.457 RESID 66 (S): CA 60.749 60.749 59.447 1.302 RESID 66 (S): CB 63.063 63.063 63.650 -0.587 RESID 66 (S): H 7.414 7.414 7.631 -0.217 RESID 67 (V): N 119.830 119.830 123.242 -3.412 RESID 67 (V): HA 3.320 3.320 3.618 -0.298 RESID 67 (V): CA 69.038 69.038 68.651 0.387 RESID 67 (V): CB 29.198 29.198 29.646 -0.449 RESID 67 (V): H 7.611 7.611 8.080 -0.469 RESID 68 (P): HA 4.265 4.265 4.215 0.050 RESID 68 (P): C 180.457 180.457 178.189 2.268 RESID 68 (P): CA 65.072 65.072 65.460 -0.388 RESID 68 (P): CB 30.738 30.738 31.348 -0.610 RESID 69 (L): N 115.334 115.334 118.671 -3.337 RESID 69 (L): HA 4.099 4.099 4.081 0.018 RESID 69 (L): C 179.450 179.450 178.470 0.980 RESID 69 (L): CA 56.442 56.442 57.028 -0.586 RESID 69 (L): CB 41.122 41.122 41.771 -0.649 RESID 69 (L): H 6.284 6.284 7.629 -1.345 RESID 70 (A): N 122.703 122.703 121.919 0.784 RESID 70 (A): HA 4.175 4.175 4.235 -0.060 RESID 70 (A): C 180.611 180.611 180.024 0.587 RESID 70 (A): CA 54.895 54.895 55.095 -0.200 RESID 70 (A): CB 19.544 19.544 17.915 1.629 RESID 70 (A): H 8.342 8.342 7.501 0.841 RESID 71 (I): N 118.692 118.692 118.610 0.082 RESID 71 (I): HA 4.265 4.265 3.801 0.464 RESID 71 (I): C 179.971 179.971 178.281 1.690 RESID 71 (I): CA 65.117 65.117 64.247 0.870 RESID 71 (I): CB 38.600 38.600 37.585 1.015 RESID 71 (I): H 8.255 8.255 7.241 1.014 RESID 72 (G): N 106.417 106.417 106.742 -0.325 RESID 72 (G): C 174.590 174.590 175.167 -0.577 RESID 72 (G): CA 45.891 45.891 46.605 -0.714 RESID 72 (G): H 7.635 7.635 7.916 -0.281 RESID 73 (L): N 120.383 120.383 119.709 0.674 RESID 73 (L): HA 4.411 4.411 4.657 -0.246 RESID 73 (L): C 176.338 176.338 178.312 -1.974 RESID 73 (L): CA 54.949 54.949 54.372 0.577 RESID 73 (L): CB 40.593 40.593 42.196 -1.603 RESID 73 (L): H 7.767 7.767 7.682 0.085 RESID 74 (T): N 115.157 115.157 117.217 -2.060 RESID 74 (T): HA 4.060 4.060 4.132 -0.072 RESID 74 (T): C 175.656 175.656 176.054 -0.398 RESID 74 (T): CA 66.177 66.177 67.120 -0.943 RESID 74 (T): CB 69.821 69.821 68.735 1.086 RESID 74 (T): H 7.731 7.731 7.610 0.121 RESID 75 (G): N 117.587 117.587 106.929 10.658 RESID 75 (G): CA 44.625 44.625 44.494 0.131 RESID 75 (G): H 9.519 9.519 8.543 0.976 RESID 76 (Q): N 120.027 120.027 120.149 -0.122 RESID 76 (Q): HA 4.314 4.314 4.428 -0.114 RESID 76 (Q): C 175.015 175.015 174.976 0.039 RESID 76 (Q): CA 55.819 55.819 55.558 0.261 RESID 76 (Q): CB 28.220 28.220 29.815 -1.595 RESID 76 (Q): H 8.319 8.319 7.623 0.696 RESID 77 (R): N 118.759 118.759 115.414 3.345 RESID 77 (R): HA 4.131 4.131 4.498 -0.367 RESID 77 (R): C 176.209 176.209 174.727 1.482 RESID 77 (R): CA 56.091 56.091 55.321 0.770 RESID 77 (R): CB 31.364 31.364 31.849 -0.485 RESID 77 (R): H 8.544 8.544 8.368 0.176 RESID 78 (V): N 123.886 123.886 125.879 -1.993 RESID 78 (V): HA 3.835 3.835 4.011 -0.176 RESID 78 (V): C 176.570 176.570 176.109 0.461 RESID 78 (V): CA 61.470 61.470 62.244 -0.774 RESID 78 (V): CB 32.202 32.202 31.324 0.878 RESID 78 (V): H 8.015 8.015 8.512 -0.497 RESID 79 (L): N 129.331 129.331 127.188 2.143 RESID 79 (L): HA 3.832 3.832 3.941 -0.109 RESID 79 (L): CA 55.773 55.773 55.776 -0.003 RESID 79 (L): CB 39.541 39.541 39.930 -0.389 RESID 79 (L): H 9.570 9.570 8.830 0.740 RESID 80 (G): N 100.301 100.301 103.051 -2.750 RESID 80 (G): CA 45.229 45.229 44.557 0.672 RESID 80 (G): H 8.316 8.316 7.835 0.481 RESID 81 (V): N 122.763 122.763 123.158 -0.395 RESID 81 (V): HA 4.637 4.637 4.497 0.140 RESID 81 (V): CA 59.355 59.355 59.294 0.061 RESID 81 (V): CB 34.897 34.897 31.415 3.482 RESID 81 (V): H 7.632 7.632 7.864 -0.232 RESID 82 (P): HA 4.332 4.332 4.429 -0.097 RESID 82 (P): C 175.005 175.005 175.596 -0.591 RESID 82 (P): CA 62.503 62.503 62.474 0.029 RESID 82 (P): CB 31.280 31.280 32.680 -1.400 RESID 83 (I): N 126.022 126.022 117.905 8.117 RESID 83 (I): HA 4.626 4.626 4.365 0.261 RESID 83 (I): C 175.679 175.679 175.049 0.630 RESID 83 (I): CA 60.969 60.969 58.319 2.650 RESID 83 (I): CB 40.913 40.913 41.583 -0.670 RESID 83 (I): H 8.391 8.391 7.541 0.850 RESID 84 (I): N 125.284 125.284 122.593 2.691 RESID 84 (I): HA 4.433 4.433 4.275 0.158 RESID 84 (I): C 174.418 174.418 177.202 -2.784 RESID 84 (I): CA 61.313 61.313 58.756 2.557 RESID 84 (I): CB 39.900 39.900 37.822 2.078 RESID 84 (I): H 7.842 7.842 8.563 -0.721 RESID 85 (V): N 128.143 128.143 126.133 2.010 RESID 85 (V): HA 3.617 3.617 3.650 -0.033 RESID 85 (V): CA 64.887 64.887 65.288 -0.401 RESID 85 (V): CB 34.069 34.069 31.825 2.244 RESID 85 (V): H 8.400 8.400 8.666 -0.266 RESID 86 (Q): N 122.965 122.965 117.780 5.185 RESID 86 (Q): HA 4.903 4.903 4.141 0.762 RESID 86 (Q): C 175.590 175.590 176.318 -0.728 RESID 86 (Q): CA 60.756 60.756 57.729 3.027 RESID 86 (Q): CB 34.013 34.013 28.968 5.045 RESID 86 (Q): H 9.242 9.242 8.071 1.171 RESID 87 (A): N 123.174 123.174 119.333 3.841 RESID 87 (A): HA 4.356 4.356 4.118 0.238 RESID 87 (A): C 178.095 178.095 176.933 1.162 RESID 87 (A): CA 52.825 52.825 52.368 0.457 RESID 87 (A): CB 18.534 18.534 18.126 0.408 RESID 87 (A): H 8.907 8.907 8.326 0.581 RESID 88 (S): N 114.952 114.952 112.960 1.992 RESID 88 (S): HA 4.294 4.294 4.128 0.166 RESID 88 (S): C 175.470 175.470 173.487 1.983 RESID 88 (S): CA 59.617 59.617 59.876 -0.258 RESID 88 (S): CB 63.409 63.409 63.308 0.101 RESID 88 (S): H 8.343 8.343 8.290 0.053 RESID 89 (Q): N 121.151 121.151 119.185 1.966 RESID 89 (Q): HA 4.313 4.313 4.074 0.239 RESID 89 (Q): C 175.838 175.838 174.172 1.666 RESID 89 (Q): CA 55.286 55.286 56.850 -1.564 RESID 89 (Q): CB 29.333 29.333 27.721 1.612 RESID 89 (Q): H 8.348 8.348 8.539 -0.191 RESID 90 (A): N 124.942 124.942 123.468 1.474 RESID 90 (A): HA 4.203 4.203 4.612 -0.409 RESID 90 (A): C 178.381 178.381 176.151 2.230 RESID 90 (A): CA 52.762 52.762 51.828 0.934 RESID 90 (A): CB 19.071 19.071 21.169 -2.098 RESID 90 (A): H 8.245 8.245 7.810 0.435 RESID 91 (E): N 119.604 119.604 119.510 0.094 RESID 91 (E): HA 4.153 4.153 4.374 -0.221 RESID 91 (E): C 176.986 176.986 175.800 1.186 RESID 91 (E): CA 56.535 56.535 56.340 0.195 RESID 91 (E): CB 30.029 30.029 29.969 0.060 RESID 91 (E): H 8.414 8.414 8.501 -0.087 RESID 92 (K): N 121.284 121.284 120.882 0.402 RESID 92 (K): HA 4.290 4.290 4.314 -0.024 RESID 92 (K): C 176.699 176.699 175.965 0.734 RESID 92 (K): CA 56.042 56.042 56.665 -0.623 RESID 92 (K): CB 32.705 32.705 33.006 -0.301 RESID 92 (K): H 8.212 8.212 7.913 0.299 RESID 93 (N): N 119.221 119.221 118.733 0.488 RESID 93 (N): HA 4.700 4.700 4.821 -0.121 RESID 93 (N): C 174.424 174.424 174.990 -0.566 RESID 93 (N): CA 53.110 53.110 52.565 0.546 RESID 93 (N): CB 38.726 38.726 39.959 -1.233 RESID 93 (N): H 8.370 8.370 8.288 0.082 N HA C CA CB H RESID 3 (M): ----- -0.021 -0.522 -1.031 -0.159 ----- RESID 4 (N): -0.359 -0.092 1.195 -0.155 -0.416 -0.014 RESID 5 (L): -0.394 -0.162 0.871 -0.214 2.206 0.346 RESID 6 (T): -4.015 -0.161 ----- 0.251 -1.581 0.851 RESID 7 (P): ----- -0.045 ----- 0.121 -0.290 ----- RESID 8 (E): -1.407 -0.026 ----- 0.513 -0.382 0.108 RESID 9 (E): 1.456 0.045 1.321 -0.929 0.963 -0.095 RESID 10 (R): 3.434 -0.211 3.106 1.147 -0.373 0.868 RESID 11 (D): 5.010 -0.372 2.583 2.454 -1.185 0.960 RESID 12 (A): -1.783 0.066 -1.212 -0.143 -1.121 0.069 RESID 13 (R): -0.305 0.481 -0.684 -2.493 2.264 -0.915 RESID 14 (T): 1.831 0.807 -0.461 -1.043 -0.042 0.222 RESID 15 (V): -1.121 0.521 -0.290 -0.476 -1.211 0.437 RESID 16 (F): 1.699 0.244 0.360 -0.857 0.828 0.829 RESID 17 (C): -5.389 1.043 -0.152 -2.172 0.740 -0.104 RESID 18 (M): -5.304 0.464 -0.660 -0.940 -0.614 0.194 RESID 19 (Q): -3.414 -0.641 -1.301 2.270 -1.870 0.480 RESID 20 (L): -4.840 0.101 1.260 -2.463 0.723 0.589 RESID 21 (A): 1.426 -0.023 1.980 -0.770 -0.175 1.104 RESID 22 (A): 5.612 -0.432 2.677 2.340 -0.632 0.260 RESID 23 (R): -6.981 -0.118 0.697 -0.446 -1.721 -0.473 RESID 24 (I): 0.013 -0.149 -2.205 0.337 -0.238 -0.392 RESID 25 (R): -2.304 0.474 ----- -2.368 1.233 0.473 RESID 26 (P): ----- -0.133 ----- 1.021 -0.547 ----- RESID 27 (R): -3.412 -0.062 0.807 -0.751 -0.295 -0.117 RESID 28 (D): -3.750 0.017 1.816 0.155 1.232 0.013 RESID 29 (L): 1.116 0.109 -0.044 0.302 0.799 -0.465 RESID 30 (E): 1.410 -0.671 0.942 1.304 -0.249 0.764 RESID 31 (E): -2.244 -0.046 1.560 0.068 0.083 -0.157 RESID 32 (F): 1.026 0.269 -0.159 0.167 1.215 -0.292 RESID 33 (F): -3.722 0.228 -0.869 0.989 0.248 0.737 RESID 34 (S): 0.582 0.481 -0.701 1.149 -0.029 -0.130 RESID 35 (T): -5.162 -0.020 1.024 -1.403 -0.489 -0.558 RESID 36 (V): -6.954 0.187 0.886 -0.900 -1.517 -0.102 RESID 37 (G): 2.117 ----- ----- -0.523 ----- -0.054 RESID 38 (K): -1.412 0.011 ----- 0.834 -1.830 -0.061 RESID 39 (V): 5.756 -0.054 ----- 2.729 -2.247 0.910 RESID 40 (R): 2.634 -0.287 -0.016 -0.348 -0.597 0.651 RESID 41 (D): 2.534 0.094 0.298 0.002 0.849 -0.123 RESID 42 (V): 2.887 -0.101 0.741 0.834 -0.300 -0.481 RESID 43 (R): -0.081 0.023 0.736 -0.365 -1.647 0.146 RESID 44 (M): 5.019 -0.315 0.554 -1.660 -2.636 0.555 RESID 45 (I): -1.684 0.250 0.308 -1.112 2.206 -0.174 RESID 46 (S): -3.002 0.193 0.337 -1.738 1.806 0.430 RESID 47 (D): -3.253 -0.323 2.227 0.438 -1.435 0.534 RESID 48 (R): 4.124 -0.217 1.625 0.585 -2.458 0.343 RESID 49 (N): -0.635 -0.154 1.438 0.248 -0.490 0.274 RESID 50 (S): -2.260 -0.253 1.463 -0.764 -1.160 -0.709 RESID 51 (R): -0.260 -0.263 0.280 0.889 -0.786 -0.330 RESID 52 (R): -1.537 0.192 ----- -3.043 0.529 -0.241 RESID 53 (S): 6.327 0.308 ----- -0.536 1.069 -0.113 RESID 54 (K): 10.413 0.615 ----- -0.878 3.534 0.364 RESID 55 (G): 3.404 ----- 0.485 0.936 ----- 0.217 RESID 56 (I): -4.772 -0.417 1.196 1.071 0.844 -0.297 RESID 57 (A): -3.677 -0.024 0.068 -1.017 1.285 -0.063 RESID 58 (Y): -0.153 -0.041 0.643 0.086 -2.038 0.669 RESID 59 (V): 3.049 -0.312 -2.056 -0.058 -0.486 -0.005 RESID 60 (E): 0.392 0.263 0.724 -0.773 2.686 -0.005 RESID 61 (F): 1.687 0.714 -0.539 -1.340 1.295 1.111 RESID 62 (V): -1.531 -0.081 0.513 0.707 0.593 0.253 RESID 63 (D): 2.077 0.220 0.629 -0.294 0.124 0.712 RESID 64 (V): -2.123 -0.106 1.535 0.183 -0.006 -0.033 RESID 65 (S): -0.214 -0.092 0.569 -0.636 -0.809 -0.068 RESID 66 (S): 0.283 -0.452 -0.457 1.302 -0.587 -0.217 RESID 67 (V): -3.412 -0.298 ----- 0.387 -0.449 -0.469 RESID 68 (P): ----- 0.050 2.268 -0.388 -0.610 ----- RESID 69 (L): -3.337 0.018 0.980 -0.586 -0.649 -1.345 RESID 70 (A): 0.784 -0.060 0.587 -0.200 1.629 0.841 RESID 71 (I): 0.082 0.464 1.690 0.870 1.015 1.014 RESID 72 (G): -0.325 ----- -0.577 -0.714 ----- -0.281 RESID 73 (L): 0.674 -0.246 -1.974 0.577 -1.603 0.085 RESID 74 (T): -2.060 -0.072 -0.398 -0.943 1.086 0.121 RESID 75 (G): 10.658 ----- ----- 0.131 ----- 0.976 RESID 76 (Q): -0.122 -0.114 0.039 0.261 -1.595 0.696 RESID 77 (R): 3.345 -0.367 1.482 0.770 -0.485 0.176 RESID 78 (V): -1.993 -0.176 0.461 -0.774 0.878 -0.497 RESID 79 (L): 2.143 -0.109 ----- -0.003 -0.389 0.740 RESID 80 (G): -2.750 ----- ----- 0.672 ----- 0.481 RESID 81 (V): -0.395 0.140 ----- 0.061 3.482 -0.232 RESID 82 (P): ----- -0.097 -0.591 0.029 -1.400 ----- RESID 83 (I): 8.117 0.261 0.630 2.650 -0.670 0.850 RESID 84 (I): 2.691 0.158 -2.784 2.557 2.078 -0.721 RESID 85 (V): 2.010 -0.033 ----- -0.401 2.244 -0.266 RESID 86 (Q): 5.185 0.762 -0.728 3.027 5.045 1.171 RESID 87 (A): 3.841 0.238 1.162 0.457 0.408 0.581 RESID 88 (S): 1.992 0.166 1.983 -0.258 0.101 0.053 RESID 89 (Q): 1.966 0.239 1.666 -1.564 1.612 -0.191 RESID 90 (A): 1.474 -0.409 2.230 0.934 -2.098 0.435 RESID 91 (E): 0.094 -0.221 1.186 0.195 0.060 -0.087 RESID 92 (K): 0.402 -0.024 0.734 -0.623 -0.301 0.299 RESID 93 (N): 0.488 -0.121 -0.566 0.546 -1.233 0.082 DATA CS_STAT_INFO N RMS: 3.452 ppm Count: 86 Average Difference: -0.226 +/- 3.464 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 87 Average Difference: -0.017 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 75 Average Difference: -0.489 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 92 Average Difference: 0.010 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 87 Average Difference: -0.035 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 86 Average Difference: -0.165 +/- 0.507 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 5.326 -0.633 RESID 2 (H): C 175.244 175.244 174.251 0.993 RESID 2 (H): CA 55.849 55.849 54.814 1.035 RESID 2 (H): CB 30.165 30.165 32.373 -2.208 RESID 3 (M): HA 4.464 4.464 4.617 -0.153 RESID 3 (M): C 175.896 175.896 174.430 1.466 RESID 3 (M): CA 55.188 55.188 55.675 -0.487 RESID 3 (M): CB 32.736 32.736 32.947 -0.211 RESID 4 (N): N 120.610 120.610 119.261 1.349 RESID 4 (N): HA 4.752 4.752 5.131 -0.379 RESID 4 (N): C 175.033 175.033 172.952 2.081 RESID 4 (N): CA 52.728 52.728 53.550 -0.821 RESID 4 (N): CB 38.604 38.604 43.134 -4.530 RESID 4 (N): H 8.564 8.564 8.623 -0.059 RESID 5 (L): N 122.314 122.314 123.438 -1.124 RESID 5 (L): HA 4.610 4.610 4.827 -0.217 RESID 5 (L): C 178.178 178.178 176.644 1.534 RESID 5 (L): CA 54.305 54.305 53.988 0.317 RESID 5 (L): CB 43.343 43.343 44.473 -1.130 RESID 5 (L): H 8.046 8.046 8.594 -0.548 RESID 6 (T): N 115.483 115.483 117.677 -2.194 RESID 6 (T): HA 4.626 4.626 4.641 -0.015 RESID 6 (T): CA 60.039 60.039 59.793 0.246 RESID 6 (T): CB 68.119 68.119 68.630 -0.511 RESID 6 (T): H 8.948 8.948 8.876 0.072 RESID 7 (P): HA 4.143 4.143 4.153 -0.010 RESID 7 (P): CA 65.573 65.573 65.582 -0.009 RESID 7 (P): CB 31.640 31.640 31.841 -0.201 RESID 8 (E): N 116.691 116.691 118.082 -1.391 RESID 8 (E): HA 4.111 4.111 3.937 0.174 RESID 8 (E): CA 59.572 59.572 60.076 -0.504 RESID 8 (E): CB 28.889 28.889 28.999 -0.110 RESID 8 (E): H 8.753 8.753 8.784 -0.031 RESID 9 (E): N 121.235 121.235 119.131 2.104 RESID 9 (E): HA 4.041 4.041 3.924 0.117 RESID 9 (E): C 180.194 180.194 178.800 1.394 RESID 9 (E): CA 58.527 58.527 59.526 -1.000 RESID 9 (E): CB 30.566 30.566 29.447 1.119 RESID 9 (E): H 7.823 7.823 7.680 0.143 RESID 10 (R): N 120.373 120.373 118.517 1.856 RESID 10 (R): HA 3.887 3.887 4.073 -0.186 RESID 10 (R): C 180.714 180.714 178.457 2.257 RESID 10 (R): CA 59.785 59.785 58.968 0.817 RESID 10 (R): CB 29.871 29.871 30.288 -0.417 RESID 10 (R): H 8.363 8.363 7.394 0.969 RESID 11 (D): N 123.103 123.103 119.339 3.764 RESID 11 (D): HA 4.314 4.314 4.494 -0.180 RESID 11 (D): C 179.081 179.081 177.951 1.130 RESID 11 (D): CA 57.683 57.683 57.051 0.632 RESID 11 (D): CB 40.022 40.022 40.798 -0.776 RESID 11 (D): H 8.709 8.709 7.934 0.775 RESID 12 (A): N 119.926 119.926 121.810 -1.884 RESID 12 (A): HA 4.243 4.243 4.105 0.138 RESID 12 (A): C 177.593 177.593 177.691 -0.098 RESID 12 (A): CA 53.808 53.808 54.060 -0.252 RESID 12 (A): CB 18.341 18.341 19.256 -0.915 RESID 12 (A): H 7.615 7.615 8.001 -0.386 RESID 13 (R): N 113.504 113.504 116.427 -2.923 RESID 13 (R): HA 4.427 4.427 3.999 0.428 RESID 13 (R): C 174.905 174.905 174.688 0.217 RESID 13 (R): CA 55.588 55.588 56.886 -1.298 RESID 13 (R): CB 30.789 30.789 28.113 2.676 RESID 13 (R): H 7.204 7.204 7.879 -0.675 RESID 14 (T): N 117.103 117.103 111.501 5.602 RESID 14 (T): HA 5.589 5.589 5.212 0.377 RESID 14 (T): C 174.610 174.610 173.534 1.076 RESID 14 (T): CA 61.993 61.993 61.007 0.986 RESID 14 (T): CB 70.185 70.185 72.802 -2.618 RESID 14 (T): H 7.685 7.685 7.914 -0.229 RESID 15 (V): N 117.127 117.127 115.609 1.518 RESID 15 (V): HA 5.080 5.080 4.591 0.489 RESID 15 (V): C 173.786 173.786 174.174 -0.388 RESID 15 (V): CA 58.585 58.585 59.447 -0.862 RESID 15 (V): CB 33.823 33.823 34.390 -0.567 RESID 15 (V): H 9.154 9.154 8.774 0.380 RESID 16 (F): N 122.697 122.697 121.065 1.632 RESID 16 (F): HA 5.183 5.183 4.973 0.209 RESID 16 (F): C 174.520 174.520 174.646 -0.126 RESID 16 (F): CA 54.981 54.981 55.626 -0.645 RESID 16 (F): CB 42.266 42.266 40.120 2.146 RESID 16 (F): H 9.359 9.359 8.465 0.894 RESID 17 (C): N 122.356 122.356 128.921 -6.565 RESID 17 (C): HA 5.567 5.567 4.428 1.139 RESID 17 (C): C 173.018 173.018 173.568 -0.550 RESID 17 (C): CA 55.708 55.708 58.414 -2.706 RESID 17 (C): CB 30.776 30.776 27.347 3.429 RESID 17 (C): H 8.931 8.931 9.328 -0.397 RESID 18 (M): N 117.884 117.884 123.614 -5.730 RESID 18 (M): HA 4.846 4.846 4.545 0.301 RESID 18 (M): C 173.706 173.706 174.832 -1.126 RESID 18 (M): CA 53.623 53.623 55.235 -1.612 RESID 18 (M): CB 31.772 31.772 32.233 -0.461 RESID 18 (M): H 8.818 8.818 7.989 0.829 RESID 19 (Q): N 115.022 115.022 119.426 -4.404 RESID 19 (Q): HA 3.698 3.698 4.361 -0.663 RESID 19 (Q): C 173.403 173.403 173.083 0.320 RESID 19 (Q): CA 57.009 57.009 55.385 1.625 RESID 19 (Q): CB 27.922 27.922 29.957 -2.035 RESID 19 (Q): H 8.463 8.463 7.742 0.721 RESID 20 (L): N 116.032 116.032 120.602 -4.570 RESID 20 (L): HA 4.254 4.254 4.553 -0.299 RESID 20 (L): C 177.827 177.827 176.666 1.161 RESID 20 (L): CA 52.595 52.595 54.312 -1.717 RESID 20 (L): CB 43.258 43.258 43.745 -0.487 RESID 20 (L): H 7.685 7.685 8.057 -0.372 RESID 21 (A): N 125.644 125.644 123.396 2.248 RESID 21 (A): HA 4.145 4.145 4.487 -0.342 RESID 21 (A): C 178.868 178.868 177.286 1.582 RESID 21 (A): CA 51.661 51.661 51.621 0.040 RESID 21 (A): CB 19.354 19.354 20.180 -0.826 RESID 21 (A): H 9.473 9.473 8.063 1.410 RESID 22 (A): N 124.495 124.495 121.596 2.899 RESID 22 (A): HA 4.109 4.109 4.279 -0.170 RESID 22 (A): C 179.705 179.705 178.584 1.121 RESID 22 (A): CA 54.560 54.560 53.875 0.685 RESID 22 (A): CB 18.358 18.358 18.998 -0.640 RESID 22 (A): H 8.583 8.583 8.215 0.368 RESID 23 (R): N 111.716 111.716 118.887 -7.171 RESID 23 (R): HA 4.368 4.368 4.473 -0.105 RESID 23 (R): C 176.243 176.243 175.091 1.152 RESID 23 (R): CA 55.136 55.136 55.017 0.119 RESID 23 (R): CB 29.161 29.161 29.502 -0.341 RESID 23 (R): H 7.905 7.905 8.223 -0.318 RESID 24 (I): N 121.734 121.734 120.459 1.275 RESID 24 (I): HA 3.892 3.892 4.122 -0.230 RESID 24 (I): C 173.297 173.297 175.537 -2.240 RESID 24 (I): CA 61.336 61.336 60.925 0.411 RESID 24 (I): CB 38.751 38.751 39.405 -0.654 RESID 24 (I): H 7.270 7.270 8.243 -0.973 RESID 25 (R): N 125.810 125.810 126.089 -0.279 RESID 25 (R): HA 4.955 4.955 4.784 0.171 RESID 25 (R): CA 52.417 52.417 53.666 -1.248 RESID 25 (R): CB 30.964 30.964 31.457 -0.493 RESID 25 (R): H 8.994 8.994 8.294 0.700 RESID 26 (P): HA 4.060 4.060 4.305 -0.245 RESID 26 (P): CA 66.672 66.672 65.247 1.425 RESID 26 (P): CB 31.460 31.460 32.086 -0.626 RESID 27 (R): N 114.118 114.118 118.170 -4.052 RESID 27 (R): HA 4.240 4.240 4.384 -0.144 RESID 27 (R): C 178.376 178.376 178.057 0.319 RESID 27 (R): CA 58.115 58.115 58.907 -0.792 RESID 27 (R): CB 29.541 29.541 29.684 -0.143 RESID 27 (R): H 8.362 8.362 8.286 0.076 RESID 28 (D): N 116.954 116.954 120.474 -3.520 RESID 28 (D): HA 4.461 4.461 4.430 0.031 RESID 28 (D): C 180.328 180.328 178.461 1.867 RESID 28 (D): CA 57.527 57.527 57.569 -0.042 RESID 28 (D): CB 41.564 41.564 40.355 1.208 RESID 28 (D): H 7.688 7.688 7.917 -0.229 RESID 29 (L): N 117.931 117.931 117.444 0.487 RESID 29 (L): HA 4.317 4.317 4.115 0.202 RESID 29 (L): C 178.541 178.541 179.093 -0.552 RESID 29 (L): CA 56.849 56.849 58.080 -1.231 RESID 29 (L): CB 41.772 41.772 41.324 0.448 RESID 29 (L): H 7.173 7.173 7.920 -0.747 RESID 30 (E): N 121.321 121.321 118.645 2.676 RESID 30 (E): HA 3.788 3.788 4.322 -0.534 RESID 30 (E): C 179.497 179.497 178.970 0.527 RESID 30 (E): CA 60.299 60.299 58.967 1.332 RESID 30 (E): CB 29.672 29.672 29.295 0.377 RESID 30 (E): H 8.632 8.632 7.835 0.797 RESID 31 (E): N 118.162 118.162 119.645 -1.483 RESID 31 (E): HA 4.067 4.067 4.125 -0.058 RESID 31 (E): C 179.635 179.635 178.575 1.060 RESID 31 (E): CA 59.357 59.357 58.575 0.782 RESID 31 (E): CB 29.496 29.496 29.095 0.401 RESID 31 (E): H 8.405 8.405 8.316 0.089 RESID 32 (F): N 120.127 120.127 119.821 0.306 RESID 32 (F): HA 4.353 4.353 4.173 0.180 RESID 32 (F): C 177.183 177.183 177.213 -0.030 RESID 32 (F): CA 60.941 60.941 60.375 0.566 RESID 32 (F): CB 39.922 39.922 38.940 0.982 RESID 32 (F): H 7.767 7.767 7.899 -0.132 RESID 33 (F): N 112.879 112.879 117.337 -4.458 RESID 33 (F): HA 4.251 4.251 4.102 0.149 RESID 33 (F): C 177.304 177.304 178.364 -1.060 RESID 33 (F): CA 61.179 61.179 59.401 1.778 RESID 33 (F): CB 38.580 38.580 38.424 0.156 RESID 33 (F): H 8.489 8.489 7.539 0.950 RESID 34 (S): N 115.870 115.870 116.411 -0.541 RESID 34 (S): HA 5.119 5.119 4.410 0.709 RESID 34 (S): C 175.464 175.464 176.387 -0.923 RESID 34 (S): CA 61.268 61.268 60.992 0.276 RESID 34 (S): CB 62.915 62.915 63.102 -0.188 RESID 34 (S): H 7.997 7.997 8.848 -0.851 RESID 35 (T): N 110.934 110.934 114.861 -3.927 RESID 35 (T): HA 4.147 4.147 4.255 -0.108 RESID 35 (T): C 176.410 176.410 175.478 0.932 RESID 35 (T): CA 63.756 63.756 64.032 -0.276 RESID 35 (T): CB 68.802 68.802 69.336 -0.534 RESID 35 (T): H 7.188 7.188 7.721 -0.533 RESID 36 (V): N 111.644 111.644 115.127 -3.483 RESID 36 (V): HA 4.623 4.623 4.631 -0.008 RESID 36 (V): C 176.046 176.046 175.120 0.926 RESID 36 (V): CA 60.472 60.472 61.008 -0.535 RESID 36 (V): CB 32.425 32.425 33.979 -1.554 RESID 36 (V): H 7.665 7.665 7.640 0.025 RESID 37 (G): N 109.343 109.343 108.387 0.956 RESID 37 (G): CA 45.269 45.269 45.557 -0.288 RESID 37 (G): H 7.640 7.640 8.010 -0.370 RESID 38 (K): N 117.953 117.953 118.926 -0.973 RESID 38 (K): HA 4.539 4.539 4.466 0.073 RESID 38 (K): CA 55.724 55.724 54.752 0.972 RESID 38 (K): CB 32.875 32.875 34.843 -1.968 RESID 38 (K): H 8.246 8.246 7.761 0.485 RESID 39 (V): N 128.639 128.639 124.162 4.477 RESID 39 (V): HA 3.685 3.685 3.722 -0.037 RESID 39 (V): CA 62.816 62.816 62.873 -0.057 RESID 39 (V): CB 32.992 32.992 31.905 1.087 RESID 39 (V): H 9.126 9.126 8.718 0.408 RESID 40 (R): N 129.292 129.292 126.936 2.356 RESID 40 (R): HA 4.279 4.279 4.292 -0.013 RESID 40 (R): C 175.643 175.643 176.317 -0.674 RESID 40 (R): CA 56.334 56.334 56.933 -0.599 RESID 40 (R): CB 31.660 31.660 30.965 0.695 RESID 40 (R): H 9.573 9.573 8.548 1.025 RESID 41 (D): N 116.255 116.255 120.364 -4.109 RESID 41 (D): HA 4.840 4.840 4.854 -0.014 RESID 41 (D): C 173.674 173.674 174.141 -0.467 RESID 41 (D): CA 53.705 53.705 53.790 -0.085 RESID 41 (D): CB 44.903 44.903 44.236 0.667 RESID 41 (D): H 7.762 7.762 7.756 0.006 RESID 42 (V): N 122.442 122.442 124.318 -1.876 RESID 42 (V): HA 4.635 4.635 4.120 0.515 RESID 42 (V): C 174.714 174.714 175.355 -0.641 RESID 42 (V): CA 61.274 61.274 62.996 -1.722 RESID 42 (V): CB 34.832 34.832 31.908 2.924 RESID 42 (V): H 7.939 7.939 8.572 -0.633 RESID 43 (R): N 126.687 126.687 130.533 -3.846 RESID 43 (R): HA 4.765 4.765 4.604 0.161 RESID 43 (R): C 175.278 175.278 175.080 0.198 RESID 43 (R): CA 54.378 54.378 54.885 -0.507 RESID 43 (R): CB 32.434 32.434 29.821 2.613 RESID 43 (R): H 9.171 9.171 8.381 0.790 RESID 44 (M): N 123.092 123.092 121.638 1.454 RESID 44 (M): HA 4.906 4.906 4.727 0.179 RESID 44 (M): C 176.360 176.360 175.559 0.801 RESID 44 (M): CA 53.152 53.152 55.641 -2.489 RESID 44 (M): CB 32.940 32.940 33.871 -0.931 RESID 44 (M): H 8.939 8.939 8.161 0.778 RESID 45 (I): N 124.146 124.146 119.544 4.602 RESID 45 (I): HA 4.460 4.460 4.532 -0.072 RESID 45 (I): C 175.961 175.961 175.957 0.004 RESID 45 (I): CA 59.947 59.947 60.108 -0.161 RESID 45 (I): CB 38.193 38.193 40.411 -2.218 RESID 45 (I): H 8.319 8.319 8.356 -0.037 RESID 46 (S): N 121.541 121.541 115.481 6.060 RESID 46 (S): HA 4.709 4.709 4.149 0.560 RESID 46 (S): C 174.061 174.061 174.206 -0.145 RESID 46 (S): CA 57.381 57.381 59.332 -1.951 RESID 46 (S): CB 64.273 64.273 63.195 1.078 RESID 46 (S): H 8.653 8.653 8.715 -0.062 RESID 47 (D): N 123.132 123.132 118.951 4.181 RESID 47 (D): HA 4.658 4.658 4.574 0.084 RESID 47 (D): C 177.203 177.203 175.796 1.407 RESID 47 (D): CA 53.662 53.662 55.012 -1.350 RESID 47 (D): CB 41.920 41.920 41.041 0.879 RESID 47 (D): H 8.598 8.598 8.443 0.155 RESID 48 (R): N 122.881 122.881 118.186 4.695 RESID 48 (R): HA 4.207 4.207 4.518 -0.311 RESID 48 (R): C 177.090 177.090 176.291 0.799 RESID 48 (R): CA 57.206 57.206 54.882 2.324 RESID 48 (R): CB 29.775 29.775 31.957 -2.182 RESID 48 (R): H 8.648 8.648 7.552 1.096 RESID 49 (N): N 117.245 117.245 119.971 -2.726 RESID 49 (N): HA 4.746 4.746 4.491 0.255 RESID 49 (N): C 175.822 175.822 175.948 -0.126 RESID 49 (N): CA 53.592 53.592 55.170 -1.578 RESID 49 (N): CB 38.910 38.910 38.550 0.360 RESID 49 (N): H 8.502 8.502 8.708 -0.206 RESID 50 (S): N 114.891 114.891 114.267 0.624 RESID 50 (S): HA 4.429 4.429 4.435 -0.006 RESID 50 (S): C 175.339 175.339 173.929 1.410 RESID 50 (S): CA 58.396 58.396 59.005 -0.609 RESID 50 (S): CB 63.681 63.681 61.980 1.701 RESID 50 (S): H 8.158 8.158 8.231 -0.073 RESID 51 (R): N 120.957 120.957 120.018 0.939 RESID 51 (R): HA 4.289 4.289 4.388 -0.099 RESID 51 (R): C 176.845 176.845 175.410 1.435 RESID 51 (R): CA 56.672 56.672 56.527 0.145 RESID 51 (R): CB 29.620 29.620 31.596 -1.976 RESID 51 (R): H 8.451 8.451 8.151 0.300 RESID 52 (R): N 119.405 119.405 118.945 0.460 RESID 52 (R): HA 4.420 4.420 4.101 0.319 RESID 52 (R): CA 55.765 55.765 56.622 -0.857 RESID 52 (R): CB 30.875 30.875 27.165 3.710 RESID 52 (R): H 8.159 8.159 8.213 -0.054 RESID 53 (S): N 116.328 116.328 115.623 0.705 RESID 53 (S): HA 4.492 4.492 4.375 0.117 RESID 53 (S): CA 58.142 58.142 59.368 -1.226 RESID 53 (S): CB 63.447 63.447 62.864 0.583 RESID 53 (S): H 8.370 8.370 8.491 -0.121 RESID 54 (K): N 122.099 122.099 116.927 5.172 RESID 54 (K): HA 4.499 4.499 4.054 0.445 RESID 54 (K): CA 55.563 55.563 57.093 -1.530 RESID 54 (K): CB 33.079 33.079 31.983 1.096 RESID 54 (K): H 8.374 8.374 7.423 0.951 RESID 55 (G): N 109.513 109.513 105.201 4.312 RESID 55 (G): C 172.962 172.962 172.344 0.618 RESID 55 (G): CA 45.894 45.894 44.644 1.250 RESID 55 (G): H 8.592 8.592 7.704 0.888 RESID 56 (I): N 114.180 114.180 118.596 -4.416 RESID 56 (I): HA 5.012 5.012 5.355 -0.343 RESID 56 (I): C 175.172 175.172 173.571 1.601 RESID 56 (I): CA 58.731 58.731 59.338 -0.607 RESID 56 (I): CB 42.162 42.162 41.839 0.323 RESID 56 (I): H 7.618 7.618 7.769 -0.151 RESID 57 (A): N 121.556 121.556 125.893 -4.337 RESID 57 (A): HA 5.120 5.120 5.181 -0.061 RESID 57 (A): C 175.094 175.094 175.283 -0.189 RESID 57 (A): CA 50.699 50.699 51.344 -0.645 RESID 57 (A): CB 24.170 24.170 22.916 1.254 RESID 57 (A): H 8.308 8.308 8.520 -0.212 RESID 58 (Y): N 118.387 118.387 122.637 -4.250 RESID 58 (Y): HA 5.481 5.481 5.200 0.281 RESID 58 (Y): C 175.537 175.537 175.180 0.357 RESID 58 (Y): CA 56.514 56.514 56.307 0.207 RESID 58 (Y): CB 40.607 40.607 38.735 1.872 RESID 58 (Y): H 8.971 8.971 8.979 -0.008 RESID 59 (V): N 122.978 122.978 119.661 3.317 RESID 59 (V): HA 4.376 4.376 4.352 0.024 RESID 59 (V): C 172.631 172.631 176.007 -3.376 RESID 59 (V): CA 61.217 61.217 61.464 -0.247 RESID 59 (V): CB 33.575 33.575 32.525 1.050 RESID 59 (V): H 8.828 8.828 7.875 0.953 RESID 60 (E): N 128.557 128.557 126.987 1.570 RESID 60 (E): HA 4.851 4.851 4.676 0.175 RESID 60 (E): C 176.210 176.210 175.963 0.247 RESID 60 (E): CA 53.842 53.842 56.306 -2.465 RESID 60 (E): CB 33.103 33.103 31.369 1.734 RESID 60 (E): H 8.774 8.774 8.833 -0.059 RESID 61 (F): N 126.659 126.659 122.567 4.092 RESID 61 (F): HA 4.916 4.916 4.620 0.296 RESID 61 (F): C 176.011 176.011 176.410 -0.399 RESID 61 (F): CA 58.586 58.586 57.582 1.004 RESID 61 (F): CB 41.038 41.038 41.825 -0.787 RESID 61 (F): H 9.340 9.340 8.973 0.367 RESID 62 (V): N 118.280 118.280 121.855 -3.575 RESID 62 (V): HA 3.743 3.743 3.753 -0.010 RESID 62 (V): C 176.097 176.097 175.662 0.435 RESID 62 (V): CA 65.785 65.785 65.273 0.512 RESID 62 (V): CB 32.811 32.811 31.808 1.002 RESID 62 (V): H 8.184 8.184 7.687 0.497 RESID 63 (D): N 118.269 118.269 117.244 1.025 RESID 63 (D): HA 5.192 5.192 4.882 0.310 RESID 63 (D): C 176.648 176.648 176.449 0.199 RESID 63 (D): CA 52.639 52.639 53.774 -1.135 RESID 63 (D): CB 44.569 44.569 43.453 1.115 RESID 63 (D): H 8.708 8.708 8.078 0.630 RESID 64 (V): N 121.961 121.961 124.006 -2.045 RESID 64 (V): HA 3.811 3.811 3.940 -0.129 RESID 64 (V): C 178.439 178.439 177.040 1.399 RESID 64 (V): CA 64.819 64.819 64.981 -0.162 RESID 64 (V): CB 32.050 32.050 32.673 -0.623 RESID 64 (V): H 8.609 8.609 8.629 -0.020 RESID 65 (S): N 115.305 115.305 113.798 1.507 RESID 65 (S): HA 4.143 4.143 4.190 -0.047 RESID 65 (S): C 176.285 176.285 175.467 0.818 RESID 65 (S): CA 60.158 60.158 60.957 -0.799 RESID 65 (S): CB 62.066 62.066 62.682 -0.616 RESID 65 (S): H 8.492 8.492 8.782 -0.290 RESID 66 (S): N 116.053 116.053 116.537 -0.484 RESID 66 (S): HA 4.024 4.024 4.307 -0.283 RESID 66 (S): C 174.528 174.528 175.282 -0.754 RESID 66 (S): CA 60.749 60.749 59.773 0.976 RESID 66 (S): CB 63.063 63.063 63.123 -0.060 RESID 66 (S): H 7.414 7.414 7.825 -0.411 RESID 67 (V): N 119.830 119.830 122.602 -2.772 RESID 67 (V): HA 3.320 3.320 3.575 -0.255 RESID 67 (V): CA 69.038 69.038 68.621 0.418 RESID 67 (V): CB 29.198 29.198 30.077 -0.879 RESID 67 (V): H 7.611 7.611 8.035 -0.424 RESID 68 (P): HA 4.265 4.265 4.283 -0.018 RESID 68 (P): C 180.457 180.457 177.879 2.578 RESID 68 (P): CA 65.072 65.072 65.000 0.072 RESID 68 (P): CB 30.738 30.738 31.305 -0.567 RESID 69 (L): N 115.334 115.334 119.947 -4.613 RESID 69 (L): HA 4.099 4.099 4.045 0.054 RESID 69 (L): C 179.450 179.450 178.697 0.753 RESID 69 (L): CA 56.442 56.442 57.231 -0.789 RESID 69 (L): CB 41.122 41.122 41.667 -0.545 RESID 69 (L): H 6.284 6.284 7.548 -1.264 RESID 70 (A): N 122.703 122.703 121.648 1.055 RESID 70 (A): HA 4.175 4.175 4.121 0.054 RESID 70 (A): C 180.611 180.611 180.066 0.545 RESID 70 (A): CA 54.895 54.895 54.930 -0.035 RESID 70 (A): CB 19.544 19.544 17.973 1.571 RESID 70 (A): H 8.342 8.342 7.469 0.873 RESID 71 (I): N 118.692 118.692 118.157 0.535 RESID 71 (I): HA 4.265 4.265 3.671 0.594 RESID 71 (I): C 179.971 179.971 178.079 1.892 RESID 71 (I): CA 65.117 65.117 64.648 0.469 RESID 71 (I): CB 38.600 38.600 37.486 1.114 RESID 71 (I): H 8.255 8.255 7.524 0.731 RESID 72 (G): N 106.417 106.417 106.306 0.111 RESID 72 (G): C 174.590 174.590 175.254 -0.664 RESID 72 (G): CA 45.891 45.891 46.616 -0.725 RESID 72 (G): H 7.635 7.635 7.830 -0.195 RESID 73 (L): N 120.383 120.383 119.445 0.938 RESID 73 (L): HA 4.411 4.411 4.664 -0.253 RESID 73 (L): C 176.338 176.338 178.330 -1.992 RESID 73 (L): CA 54.949 54.949 54.065 0.884 RESID 73 (L): CB 40.593 40.593 41.836 -1.243 RESID 73 (L): H 7.767 7.767 7.659 0.108 RESID 74 (T): N 115.157 115.157 117.370 -2.213 RESID 74 (T): HA 4.060 4.060 4.190 -0.130 RESID 74 (T): C 175.656 175.656 175.804 -0.148 RESID 74 (T): CA 66.177 66.177 66.756 -0.579 RESID 74 (T): CB 69.821 69.821 68.763 1.058 RESID 74 (T): H 7.731 7.731 7.612 0.119 RESID 75 (G): N 117.587 117.587 106.510 11.077 RESID 75 (G): CA 44.625 44.625 44.501 0.124 RESID 75 (G): H 9.519 9.519 8.386 1.133 RESID 76 (Q): N 120.027 120.027 120.330 -0.303 RESID 76 (Q): HA 4.314 4.314 4.413 -0.099 RESID 76 (Q): C 175.015 175.015 174.870 0.145 RESID 76 (Q): CA 55.819 55.819 56.102 -0.283 RESID 76 (Q): CB 28.220 28.220 29.963 -1.743 RESID 76 (Q): H 8.319 8.319 7.849 0.470 RESID 77 (R): N 118.759 118.759 116.693 2.066 RESID 77 (R): HA 4.131 4.131 4.506 -0.375 RESID 77 (R): C 176.209 176.209 174.684 1.525 RESID 77 (R): CA 56.091 56.091 54.666 1.425 RESID 77 (R): CB 31.364 31.364 32.682 -1.318 RESID 77 (R): H 8.544 8.544 8.409 0.135 RESID 78 (V): N 123.886 123.886 124.291 -0.405 RESID 78 (V): HA 3.835 3.835 4.013 -0.178 RESID 78 (V): C 176.570 176.570 175.557 1.013 RESID 78 (V): CA 61.470 61.470 61.842 -0.372 RESID 78 (V): CB 32.202 32.202 31.819 0.383 RESID 78 (V): H 8.015 8.015 7.779 0.236 RESID 79 (L): N 129.331 129.331 127.245 2.086 RESID 79 (L): HA 3.832 3.832 3.948 -0.116 RESID 79 (L): CA 55.773 55.773 55.878 -0.105 RESID 79 (L): CB 39.541 39.541 40.303 -0.763 RESID 79 (L): H 9.570 9.570 8.945 0.625 RESID 80 (G): N 100.301 100.301 102.557 -2.256 RESID 80 (G): CA 45.229 45.229 44.593 0.636 RESID 80 (G): H 8.316 8.316 7.723 0.593 RESID 81 (V): N 122.763 122.763 123.201 -0.438 RESID 81 (V): HA 4.637 4.637 4.429 0.208 RESID 81 (V): CA 59.355 59.355 59.481 -0.126 RESID 81 (V): CB 34.897 34.897 32.191 2.706 RESID 81 (V): H 7.632 7.632 8.177 -0.545 RESID 82 (P): HA 4.332 4.332 4.576 -0.244 RESID 82 (P): C 175.005 175.005 175.686 -0.681 RESID 82 (P): CA 62.503 62.503 62.033 0.470 RESID 82 (P): CB 31.280 31.280 32.635 -1.355 RESID 83 (I): N 126.022 126.022 116.457 9.565 RESID 83 (I): HA 4.626 4.626 4.341 0.285 RESID 83 (I): C 175.679 175.679 174.075 1.604 RESID 83 (I): CA 60.969 60.969 58.856 2.113 RESID 83 (I): CB 40.913 40.913 41.864 -0.951 RESID 83 (I): H 8.391 8.391 7.508 0.883 RESID 84 (I): N 125.284 125.284 122.183 3.101 RESID 84 (I): HA 4.433 4.433 4.482 -0.049 RESID 84 (I): C 174.418 174.418 177.181 -2.763 RESID 84 (I): CA 61.313 61.313 58.683 2.630 RESID 84 (I): CB 39.900 39.900 38.598 1.302 RESID 84 (I): H 7.842 7.842 8.581 -0.739 RESID 85 (V): N 128.143 128.143 125.292 2.851 RESID 85 (V): HA 3.617 3.617 3.730 -0.113 RESID 85 (V): CA 64.887 64.887 64.576 0.311 RESID 85 (V): CB 34.069 34.069 31.863 2.206 RESID 85 (V): H 8.400 8.400 8.703 -0.303 RESID 86 (Q): N 122.965 122.965 117.135 5.830 RESID 86 (Q): HA 4.903 4.903 4.166 0.737 RESID 86 (Q): C 175.590 175.590 176.036 -0.446 RESID 86 (Q): CA 60.756 60.756 56.571 4.185 RESID 86 (Q): CB 34.013 34.013 28.839 5.174 RESID 86 (Q): H 9.242 9.242 7.703 1.539 RESID 87 (A): N 123.174 123.174 121.132 2.042 RESID 87 (A): HA 4.356 4.356 4.110 0.246 RESID 87 (A): C 178.095 178.095 177.181 0.914 RESID 87 (A): CA 52.825 52.825 52.313 0.512 RESID 87 (A): CB 18.534 18.534 18.501 0.033 RESID 87 (A): H 8.907 8.907 7.305 1.602 RESID 88 (S): N 114.952 114.952 116.741 -1.789 RESID 88 (S): HA 4.294 4.294 4.293 0.001 RESID 88 (S): C 175.470 175.470 173.778 1.692 RESID 88 (S): CA 59.617 59.617 59.896 -0.279 RESID 88 (S): CB 63.409 63.409 63.859 -0.450 RESID 88 (S): H 8.343 8.343 8.382 -0.039 RESID 89 (Q): N 121.151 121.151 127.670 -6.519 RESID 89 (Q): HA 4.313 4.313 4.530 -0.217 RESID 89 (Q): C 175.838 175.838 174.479 1.359 RESID 89 (Q): CA 55.286 55.286 55.275 0.011 RESID 89 (Q): CB 29.333 29.333 32.907 -3.574 RESID 89 (Q): H 8.348 8.348 8.598 -0.249 RESID 90 (A): N 124.942 124.942 125.542 -0.600 RESID 90 (A): HA 4.203 4.203 4.044 0.159 RESID 90 (A): C 178.381 178.381 177.495 0.886 RESID 90 (A): CA 52.762 52.762 52.463 0.299 RESID 90 (A): CB 19.071 19.071 19.019 0.052 RESID 90 (A): H 8.245 8.245 8.573 -0.328 RESID 91 (E): N 119.604 119.604 121.939 -2.335 RESID 91 (E): HA 4.153 4.153 4.318 -0.165 RESID 91 (E): C 176.986 176.986 175.943 1.043 RESID 91 (E): CA 56.535 56.535 56.465 0.070 RESID 91 (E): CB 30.029 30.029 28.779 1.250 RESID 91 (E): H 8.414 8.414 8.703 -0.289 RESID 92 (K): N 121.284 121.284 119.094 2.190 RESID 92 (K): HA 4.290 4.290 4.502 -0.212 RESID 92 (K): C 176.699 176.699 174.426 2.273 RESID 92 (K): CA 56.042 56.042 55.473 0.569 RESID 92 (K): CB 32.705 32.705 34.679 -1.974 RESID 92 (K): H 8.212 8.212 7.664 0.548 RESID 93 (N): N 119.221 119.221 119.466 -0.245 RESID 93 (N): HA 4.700 4.700 4.849 -0.149 RESID 93 (N): C 174.424 174.424 173.876 0.548 RESID 93 (N): CA 53.110 53.110 53.332 -0.222 RESID 93 (N): CB 38.726 38.726 39.372 -0.646 RESID 93 (N): H 8.370 8.370 8.471 -0.101 N HA C CA CB H RESID 3 (M): ----- -0.153 1.466 -0.487 -0.211 ----- RESID 4 (N): 1.349 -0.379 2.081 -0.821 -4.530 -0.059 RESID 5 (L): -1.124 -0.217 1.534 0.317 -1.130 -0.548 RESID 6 (T): -2.194 -0.015 ----- 0.246 -0.511 0.072 RESID 7 (P): ----- -0.010 ----- -0.009 -0.201 ----- RESID 8 (E): -1.391 0.174 ----- -0.504 -0.110 -0.031 RESID 9 (E): 2.104 0.117 1.394 -1.000 1.119 0.143 RESID 10 (R): 1.856 -0.186 2.257 0.817 -0.417 0.969 RESID 11 (D): 3.764 -0.180 1.130 0.632 -0.776 0.775 RESID 12 (A): -1.884 0.138 -0.098 -0.252 -0.915 -0.386 RESID 13 (R): -2.923 0.428 0.217 -1.298 2.676 -0.675 RESID 14 (T): 5.602 0.377 1.076 0.986 -2.618 -0.229 RESID 15 (V): 1.518 0.489 -0.388 -0.862 -0.567 0.380 RESID 16 (F): 1.632 0.209 -0.126 -0.645 2.146 0.894 RESID 17 (C): -6.565 1.139 -0.550 -2.706 3.429 -0.397 RESID 18 (M): -5.730 0.301 -1.126 -1.612 -0.461 0.829 RESID 19 (Q): -4.404 -0.663 0.320 1.625 -2.035 0.721 RESID 20 (L): -4.570 -0.299 1.161 -1.717 -0.487 -0.372 RESID 21 (A): 2.248 -0.342 1.582 0.040 -0.826 1.410 RESID 22 (A): 2.899 -0.170 1.121 0.685 -0.640 0.368 RESID 23 (R): -7.171 -0.105 1.152 0.119 -0.341 -0.318 RESID 24 (I): 1.275 -0.230 -2.240 0.411 -0.654 -0.973 RESID 25 (R): -0.279 0.171 ----- -1.248 -0.493 0.700 RESID 26 (P): ----- -0.245 ----- 1.425 -0.626 ----- RESID 27 (R): -4.052 -0.144 0.319 -0.792 -0.143 0.076 RESID 28 (D): -3.520 0.031 1.867 -0.042 1.208 -0.229 RESID 29 (L): 0.487 0.202 -0.552 -1.231 0.448 -0.747 RESID 30 (E): 2.676 -0.534 0.527 1.332 0.377 0.797 RESID 31 (E): -1.483 -0.058 1.060 0.782 0.401 0.089 RESID 32 (F): 0.306 0.180 -0.030 0.566 0.982 -0.132 RESID 33 (F): -4.458 0.149 -1.060 1.778 0.156 0.950 RESID 34 (S): -0.541 0.709 -0.923 0.276 -0.188 -0.851 RESID 35 (T): -3.927 -0.108 0.932 -0.276 -0.534 -0.533 RESID 36 (V): -3.483 -0.008 0.926 -0.535 -1.554 0.025 RESID 37 (G): 0.956 ----- ----- -0.288 ----- -0.370 RESID 38 (K): -0.973 0.073 ----- 0.972 -1.968 0.485 RESID 39 (V): 4.477 -0.037 ----- -0.057 1.087 0.408 RESID 40 (R): 2.356 -0.013 -0.674 -0.599 0.695 1.025 RESID 41 (D): -4.109 -0.014 -0.467 -0.085 0.667 0.006 RESID 42 (V): -1.876 0.515 -0.641 -1.722 2.924 -0.633 RESID 43 (R): -3.846 0.161 0.198 -0.507 2.613 0.790 RESID 44 (M): 1.454 0.179 0.801 -2.489 -0.931 0.778 RESID 45 (I): 4.602 -0.072 0.004 -0.161 -2.218 -0.037 RESID 46 (S): 6.060 0.560 -0.145 -1.951 1.078 -0.062 RESID 47 (D): 4.181 0.084 1.407 -1.350 0.879 0.155 RESID 48 (R): 4.695 -0.311 0.799 2.324 -2.182 1.096 RESID 49 (N): -2.726 0.255 -0.126 -1.578 0.360 -0.206 RESID 50 (S): 0.624 -0.006 1.410 -0.609 1.701 -0.073 RESID 51 (R): 0.939 -0.099 1.435 0.145 -1.976 0.300 RESID 52 (R): 0.460 0.319 ----- -0.857 3.710 -0.054 RESID 53 (S): 0.705 0.117 ----- -1.226 0.583 -0.121 RESID 54 (K): 5.172 0.445 ----- -1.530 1.096 0.951 RESID 55 (G): 4.312 ----- 0.618 1.250 ----- 0.888 RESID 56 (I): -4.416 -0.343 1.601 -0.607 0.323 -0.151 RESID 57 (A): -4.337 -0.061 -0.189 -0.645 1.254 -0.212 RESID 58 (Y): -4.250 0.281 0.357 0.207 1.872 -0.008 RESID 59 (V): 3.317 0.024 -3.376 -0.247 1.050 0.953 RESID 60 (E): 1.570 0.175 0.247 -2.465 1.734 -0.059 RESID 61 (F): 4.092 0.296 -0.399 1.004 -0.787 0.367 RESID 62 (V): -3.575 -0.010 0.435 0.512 1.002 0.497 RESID 63 (D): 1.025 0.310 0.199 -1.135 1.115 0.630 RESID 64 (V): -2.045 -0.129 1.399 -0.162 -0.623 -0.020 RESID 65 (S): 1.507 -0.047 0.818 -0.799 -0.616 -0.290 RESID 66 (S): -0.484 -0.283 -0.754 0.976 -0.060 -0.411 RESID 67 (V): -2.772 -0.255 ----- 0.418 -0.879 -0.424 RESID 68 (P): ----- -0.018 2.578 0.072 -0.567 ----- RESID 69 (L): -4.613 0.054 0.753 -0.789 -0.545 -1.264 RESID 70 (A): 1.055 0.054 0.545 -0.035 1.571 0.873 RESID 71 (I): 0.535 0.594 1.892 0.469 1.114 0.731 RESID 72 (G): 0.111 ----- -0.664 -0.725 ----- -0.195 RESID 73 (L): 0.938 -0.253 -1.992 0.884 -1.243 0.108 RESID 74 (T): -2.213 -0.130 -0.148 -0.579 1.058 0.119 RESID 75 (G): 11.077 ----- ----- 0.124 ----- 1.133 RESID 76 (Q): -0.303 -0.099 0.145 -0.283 -1.743 0.470 RESID 77 (R): 2.066 -0.375 1.525 1.425 -1.318 0.135 RESID 78 (V): -0.405 -0.178 1.013 -0.372 0.383 0.236 RESID 79 (L): 2.086 -0.116 ----- -0.105 -0.763 0.625 RESID 80 (G): -2.256 ----- ----- 0.636 ----- 0.593 RESID 81 (V): -0.438 0.208 ----- -0.126 2.706 -0.545 RESID 82 (P): ----- -0.244 -0.681 0.470 -1.355 ----- RESID 83 (I): 9.565 0.285 1.604 2.113 -0.951 0.883 RESID 84 (I): 3.101 -0.049 -2.763 2.630 1.302 -0.739 RESID 85 (V): 2.851 -0.113 ----- 0.311 2.206 -0.303 RESID 86 (Q): 5.830 0.737 -0.446 4.185 5.174 1.539 RESID 87 (A): 2.042 0.246 0.914 0.512 0.033 1.602 RESID 88 (S): -1.789 0.001 1.692 -0.279 -0.450 -0.039 RESID 89 (Q): -6.519 -0.217 1.359 0.011 -3.574 -0.249 RESID 90 (A): -0.600 0.159 0.886 0.299 0.052 -0.328 RESID 91 (E): -2.335 -0.165 1.043 0.070 1.250 -0.289 RESID 92 (K): 2.190 -0.212 2.273 0.569 -1.974 0.548 RESID 93 (N): -0.245 -0.149 0.548 -0.222 -0.646 -0.101 DATA CS_STAT_INFO N RMS: 3.494 ppm Count: 86 Average Difference: -0.080 +/- 3.514 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 87 Average Difference: -0.026 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 75 Average Difference: -0.441 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 92 Average Difference: 0.054 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 1.582 ppm Count: 87 Average Difference: -0.057 +/- 1.590 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 86 Average Difference: -0.168 +/- 0.598 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 5.075 -0.382 RESID 2 (H): C 175.244 175.244 174.124 1.120 RESID 2 (H): CA 55.849 55.849 55.561 0.288 RESID 2 (H): CB 30.165 30.165 30.563 -0.398 RESID 3 (M): HA 4.464 4.464 4.261 0.203 RESID 3 (M): C 175.896 175.896 174.149 1.747 RESID 3 (M): CA 55.188 55.188 54.622 0.566 RESID 3 (M): CB 32.736 32.736 35.292 -2.556 RESID 4 (N): N 120.610 120.610 120.232 0.378 RESID 4 (N): HA 4.752 4.752 4.748 0.004 RESID 4 (N): C 175.033 175.033 175.973 -0.940 RESID 4 (N): CA 52.728 52.728 53.567 -0.839 RESID 4 (N): CB 38.604 38.604 38.578 0.027 RESID 4 (N): H 8.564 8.564 8.265 0.299 RESID 5 (L): N 122.314 122.314 121.036 1.278 RESID 5 (L): HA 4.610 4.610 4.105 0.505 RESID 5 (L): C 178.178 178.178 176.181 1.997 RESID 5 (L): CA 54.305 54.305 55.486 -1.181 RESID 5 (L): CB 43.343 43.343 42.116 1.227 RESID 5 (L): H 8.046 8.046 8.431 -0.385 RESID 6 (T): N 115.483 115.483 109.961 5.522 RESID 6 (T): HA 4.626 4.626 4.564 0.062 RESID 6 (T): CA 60.039 60.039 59.005 1.034 RESID 6 (T): CB 68.119 68.119 69.650 -1.531 RESID 6 (T): H 8.948 8.948 8.053 0.895 RESID 7 (P): HA 4.143 4.143 4.323 -0.180 RESID 7 (P): CA 65.573 65.573 64.847 0.727 RESID 7 (P): CB 31.640 31.640 31.923 -0.283 RESID 8 (E): N 116.691 116.691 117.076 -0.385 RESID 8 (E): HA 4.111 4.111 4.277 -0.166 RESID 8 (E): CA 59.572 59.572 57.525 2.047 RESID 8 (E): CB 28.889 28.889 29.121 -0.232 RESID 8 (E): H 8.753 8.753 8.315 0.438 RESID 9 (E): N 121.235 121.235 120.525 0.710 RESID 9 (E): HA 4.041 4.041 3.981 0.060 RESID 9 (E): C 180.194 180.194 178.848 1.346 RESID 9 (E): CA 58.527 58.527 60.056 -1.529 RESID 9 (E): CB 30.566 30.566 29.495 1.071 RESID 9 (E): H 7.823 7.823 8.216 -0.393 RESID 10 (R): N 120.373 120.373 115.877 4.496 RESID 10 (R): HA 3.887 3.887 4.052 -0.165 RESID 10 (R): C 180.714 180.714 177.518 3.196 RESID 10 (R): CA 59.785 59.785 59.419 0.366 RESID 10 (R): CB 29.871 29.871 30.291 -0.420 RESID 10 (R): H 8.363 8.363 8.252 0.111 RESID 11 (D): N 123.103 123.103 118.075 5.028 RESID 11 (D): HA 4.314 4.314 4.718 -0.404 RESID 11 (D): C 179.081 179.081 176.899 2.182 RESID 11 (D): CA 57.683 57.683 54.818 2.865 RESID 11 (D): CB 40.022 40.022 41.581 -1.559 RESID 11 (D): H 8.709 8.709 7.799 0.910 RESID 12 (A): N 119.926 119.926 123.060 -3.134 RESID 12 (A): HA 4.243 4.243 4.182 0.061 RESID 12 (A): C 177.593 177.593 177.665 -0.072 RESID 12 (A): CA 53.808 53.808 53.693 0.115 RESID 12 (A): CB 18.341 18.341 19.747 -1.406 RESID 12 (A): H 7.615 7.615 8.041 -0.426 RESID 13 (R): N 113.504 113.504 118.225 -4.721 RESID 13 (R): HA 4.427 4.427 3.930 0.497 RESID 13 (R): C 174.905 174.905 174.800 0.105 RESID 13 (R): CA 55.588 55.588 56.982 -1.394 RESID 13 (R): CB 30.789 30.789 26.909 3.880 RESID 13 (R): H 7.204 7.204 8.014 -0.810 RESID 14 (T): N 117.103 117.103 113.600 3.503 RESID 14 (T): HA 5.589 5.589 5.365 0.224 RESID 14 (T): C 174.610 174.610 173.438 1.172 RESID 14 (T): CA 61.993 61.993 60.735 1.258 RESID 14 (T): CB 70.185 70.185 72.547 -2.362 RESID 14 (T): H 7.685 7.685 8.589 -0.904 RESID 15 (V): N 117.127 117.127 117.908 -0.781 RESID 15 (V): HA 5.080 5.080 4.707 0.373 RESID 15 (V): C 173.786 173.786 173.687 0.099 RESID 15 (V): CA 58.585 58.585 59.297 -0.712 RESID 15 (V): CB 33.823 33.823 34.658 -0.835 RESID 15 (V): H 9.154 9.154 8.925 0.229 RESID 16 (F): N 122.697 122.697 121.043 1.654 RESID 16 (F): HA 5.183 5.183 5.142 0.041 RESID 16 (F): C 174.520 174.520 174.390 0.130 RESID 16 (F): CA 54.981 54.981 56.025 -1.044 RESID 16 (F): CB 42.266 42.266 42.440 -0.174 RESID 16 (F): H 9.359 9.359 8.349 1.010 RESID 17 (C): N 122.356 122.356 126.580 -4.224 RESID 17 (C): HA 5.567 5.567 4.525 1.042 RESID 17 (C): C 173.018 173.018 173.642 -0.624 RESID 17 (C): CA 55.708 55.708 57.800 -2.092 RESID 17 (C): CB 30.776 30.776 29.884 0.892 RESID 17 (C): H 8.931 8.931 8.902 0.029 RESID 18 (M): N 117.884 117.884 122.765 -4.881 RESID 18 (M): HA 4.846 4.846 4.186 0.660 RESID 18 (M): C 173.706 173.706 175.803 -2.097 RESID 18 (M): CA 53.623 53.623 56.333 -2.710 RESID 18 (M): CB 31.772 31.772 32.868 -1.096 RESID 18 (M): H 8.818 8.818 8.445 0.373 RESID 19 (Q): N 115.022 115.022 118.351 -3.329 RESID 19 (Q): HA 3.698 3.698 4.397 -0.699 RESID 19 (Q): C 173.403 173.403 174.691 -1.288 RESID 19 (Q): CA 57.009 57.009 54.299 2.710 RESID 19 (Q): CB 27.922 27.922 29.127 -1.205 RESID 19 (Q): H 8.463 8.463 8.067 0.396 RESID 20 (L): N 116.032 116.032 120.544 -4.512 RESID 20 (L): HA 4.254 4.254 4.228 0.026 RESID 20 (L): C 177.827 177.827 176.575 1.252 RESID 20 (L): CA 52.595 52.595 54.791 -2.196 RESID 20 (L): CB 43.258 43.258 42.633 0.625 RESID 20 (L): H 7.685 7.685 7.747 -0.062 RESID 21 (A): N 125.644 125.644 124.702 0.942 RESID 21 (A): HA 4.145 4.145 4.309 -0.164 RESID 21 (A): C 178.868 178.868 178.069 0.799 RESID 21 (A): CA 51.661 51.661 51.743 -0.083 RESID 21 (A): CB 19.354 19.354 19.936 -0.581 RESID 21 (A): H 9.473 9.473 8.138 1.335 RESID 22 (A): N 124.495 124.495 122.701 1.794 RESID 22 (A): HA 4.109 4.109 4.133 -0.024 RESID 22 (A): C 179.705 179.705 178.089 1.616 RESID 22 (A): CA 54.560 54.560 54.119 0.441 RESID 22 (A): CB 18.358 18.358 18.737 -0.379 RESID 22 (A): H 8.583 8.583 8.632 -0.049 RESID 23 (R): N 111.716 111.716 117.075 -5.359 RESID 23 (R): HA 4.368 4.368 4.521 -0.153 RESID 23 (R): C 176.243 176.243 174.676 1.567 RESID 23 (R): CA 55.136 55.136 54.907 0.229 RESID 23 (R): CB 29.161 29.161 28.913 0.248 RESID 23 (R): H 7.905 7.905 7.899 0.006 RESID 24 (I): N 121.734 121.734 121.229 0.505 RESID 24 (I): HA 3.892 3.892 4.092 -0.200 RESID 24 (I): C 173.297 173.297 176.226 -2.929 RESID 24 (I): CA 61.336 61.336 61.540 -0.204 RESID 24 (I): CB 38.751 38.751 38.999 -0.248 RESID 24 (I): H 7.270 7.270 7.654 -0.384 RESID 25 (R): N 125.810 125.810 126.351 -0.541 RESID 25 (R): HA 4.955 4.955 4.790 0.165 RESID 25 (R): CA 52.417 52.417 53.211 -0.794 RESID 25 (R): CB 30.964 30.964 31.253 -0.289 RESID 25 (R): H 8.994 8.994 8.814 0.180 RESID 26 (P): HA 4.060 4.060 4.381 -0.321 RESID 26 (P): CA 66.672 66.672 65.044 1.627 RESID 26 (P): CB 31.460 31.460 32.255 -0.795 RESID 27 (R): N 114.118 114.118 116.979 -2.861 RESID 27 (R): HA 4.240 4.240 4.452 -0.212 RESID 27 (R): C 178.376 178.376 177.201 1.175 RESID 27 (R): CA 58.115 58.115 58.646 -0.531 RESID 27 (R): CB 29.541 29.541 29.783 -0.242 RESID 27 (R): H 8.362 8.362 8.283 0.079 RESID 28 (D): N 116.954 116.954 120.308 -3.354 RESID 28 (D): HA 4.461 4.461 4.438 0.023 RESID 28 (D): C 180.328 180.328 178.076 2.252 RESID 28 (D): CA 57.527 57.527 57.291 0.236 RESID 28 (D): CB 41.564 41.564 40.866 0.698 RESID 28 (D): H 7.688 7.688 7.951 -0.263 RESID 29 (L): N 117.931 117.931 118.195 -0.264 RESID 29 (L): HA 4.317 4.317 4.136 0.181 RESID 29 (L): C 178.541 178.541 178.699 -0.158 RESID 29 (L): CA 56.849 56.849 57.251 -0.402 RESID 29 (L): CB 41.772 41.772 41.156 0.616 RESID 29 (L): H 7.173 7.173 7.639 -0.466 RESID 30 (E): N 121.321 121.321 118.812 2.509 RESID 30 (E): HA 3.788 3.788 4.151 -0.363 RESID 30 (E): C 179.497 179.497 178.967 0.530 RESID 30 (E): CA 60.299 60.299 59.311 0.988 RESID 30 (E): CB 29.672 29.672 29.043 0.629 RESID 30 (E): H 8.632 8.632 8.082 0.550 RESID 31 (E): N 118.162 118.162 119.536 -1.374 RESID 31 (E): HA 4.067 4.067 4.047 0.020 RESID 31 (E): C 179.635 179.635 178.656 0.979 RESID 31 (E): CA 59.357 59.357 58.807 0.550 RESID 31 (E): CB 29.496 29.496 29.550 -0.054 RESID 31 (E): H 8.405 8.405 8.436 -0.031 RESID 32 (F): N 120.127 120.127 120.243 -0.116 RESID 32 (F): HA 4.353 4.353 4.050 0.303 RESID 32 (F): C 177.183 177.183 177.647 -0.464 RESID 32 (F): CA 60.941 60.941 59.974 0.967 RESID 32 (F): CB 39.922 39.922 38.641 1.281 RESID 32 (F): H 7.767 7.767 7.462 0.305 RESID 33 (F): N 112.879 112.879 114.699 -1.820 RESID 33 (F): HA 4.251 4.251 4.217 0.034 RESID 33 (F): C 177.304 177.304 177.013 0.291 RESID 33 (F): CA 61.179 61.179 58.156 3.023 RESID 33 (F): CB 38.580 38.580 37.420 1.160 RESID 33 (F): H 8.489 8.489 7.908 0.581 RESID 34 (S): N 115.870 115.870 114.812 1.058 RESID 34 (S): HA 5.119 5.119 4.480 0.639 RESID 34 (S): C 175.464 175.464 176.139 -0.675 RESID 34 (S): CA 61.268 61.268 60.594 0.674 RESID 34 (S): CB 62.915 62.915 63.035 -0.120 RESID 34 (S): H 7.997 7.997 7.718 0.279 RESID 35 (T): N 110.934 110.934 112.600 -1.666 RESID 35 (T): HA 4.147 4.147 4.203 -0.056 RESID 35 (T): C 176.410 176.410 175.704 0.706 RESID 35 (T): CA 63.756 63.756 64.015 -0.259 RESID 35 (T): CB 68.802 68.802 69.570 -0.768 RESID 35 (T): H 7.188 7.188 7.723 -0.535 RESID 36 (V): N 111.644 111.644 113.075 -1.431 RESID 36 (V): HA 4.623 4.623 4.647 -0.024 RESID 36 (V): C 176.046 176.046 175.455 0.591 RESID 36 (V): CA 60.472 60.472 61.606 -1.134 RESID 36 (V): CB 32.425 32.425 34.045 -1.620 RESID 36 (V): H 7.665 7.665 7.476 0.189 RESID 37 (G): N 109.343 109.343 108.497 0.846 RESID 37 (G): CA 45.269 45.269 44.707 0.562 RESID 37 (G): H 7.640 7.640 7.816 -0.176 RESID 38 (K): N 117.953 117.953 120.029 -2.076 RESID 38 (K): HA 4.539 4.539 4.495 0.044 RESID 38 (K): CA 55.724 55.724 55.505 0.219 RESID 38 (K): CB 32.875 32.875 35.074 -2.199 RESID 38 (K): H 8.246 8.246 7.998 0.248 RESID 39 (V): N 128.639 128.639 125.317 3.322 RESID 39 (V): HA 3.685 3.685 4.365 -0.680 RESID 39 (V): CA 62.816 62.816 61.993 0.823 RESID 39 (V): CB 32.992 32.992 33.994 -1.002 RESID 39 (V): H 9.126 9.126 8.511 0.615 RESID 40 (R): N 129.292 129.292 127.185 2.107 RESID 40 (R): HA 4.279 4.279 4.588 -0.309 RESID 40 (R): C 175.643 175.643 175.558 0.085 RESID 40 (R): CA 56.334 56.334 56.484 -0.150 RESID 40 (R): CB 31.660 31.660 32.184 -0.524 RESID 40 (R): H 9.573 9.573 9.148 0.425 RESID 41 (D): N 116.255 116.255 116.620 -0.365 RESID 41 (D): HA 4.840 4.840 4.909 -0.069 RESID 41 (D): C 173.674 173.674 173.838 -0.164 RESID 41 (D): CA 53.705 53.705 52.946 0.759 RESID 41 (D): CB 44.903 44.903 45.427 -0.524 RESID 41 (D): H 7.762 7.762 8.006 -0.244 RESID 42 (V): N 122.442 122.442 117.427 5.015 RESID 42 (V): HA 4.635 4.635 4.552 0.083 RESID 42 (V): C 174.714 174.714 174.436 0.278 RESID 42 (V): CA 61.274 61.274 61.293 -0.019 RESID 42 (V): CB 34.832 34.832 32.800 2.033 RESID 42 (V): H 7.939 7.939 8.317 -0.378 RESID 43 (R): N 126.687 126.687 128.735 -2.048 RESID 43 (R): HA 4.765 4.765 4.695 0.070 RESID 43 (R): C 175.278 175.278 175.044 0.234 RESID 43 (R): CA 54.378 54.378 55.552 -1.174 RESID 43 (R): CB 32.434 32.434 31.726 0.708 RESID 43 (R): H 9.171 9.171 8.371 0.800 RESID 44 (M): N 123.092 123.092 121.676 1.416 RESID 44 (M): HA 4.906 4.906 4.607 0.299 RESID 44 (M): C 176.360 176.360 176.102 0.258 RESID 44 (M): CA 53.152 53.152 55.299 -2.147 RESID 44 (M): CB 32.940 32.940 33.948 -1.008 RESID 44 (M): H 8.939 8.939 8.555 0.384 RESID 45 (I): N 124.146 124.146 120.763 3.383 RESID 45 (I): HA 4.460 4.460 4.336 0.124 RESID 45 (I): C 175.961 175.961 176.875 -0.914 RESID 45 (I): CA 59.947 59.947 59.664 0.283 RESID 45 (I): CB 38.193 38.193 38.301 -0.108 RESID 45 (I): H 8.319 8.319 8.028 0.291 RESID 46 (S): N 121.541 121.541 113.871 7.670 RESID 46 (S): HA 4.709 4.709 4.120 0.589 RESID 46 (S): C 174.061 174.061 176.169 -2.108 RESID 46 (S): CA 57.381 57.381 60.262 -2.881 RESID 46 (S): CB 64.273 64.273 63.107 1.166 RESID 46 (S): H 8.653 8.653 8.941 -0.288 RESID 47 (D): N 123.132 123.132 120.770 2.362 RESID 47 (D): HA 4.658 4.658 4.486 0.172 RESID 47 (D): C 177.203 177.203 177.144 0.059 RESID 47 (D): CA 53.662 53.662 56.394 -2.732 RESID 47 (D): CB 41.920 41.920 40.943 0.977 RESID 47 (D): H 8.598 8.598 8.441 0.157 RESID 48 (R): N 122.881 122.881 116.521 6.360 RESID 48 (R): HA 4.207 4.207 4.552 -0.345 RESID 48 (R): C 177.090 177.090 175.486 1.604 RESID 48 (R): CA 57.206 57.206 54.747 2.459 RESID 48 (R): CB 29.775 29.775 29.725 0.050 RESID 48 (R): H 8.648 8.648 8.275 0.373 RESID 49 (N): N 117.245 117.245 119.496 -2.251 RESID 49 (N): HA 4.746 4.746 4.477 0.269 RESID 49 (N): C 175.822 175.822 174.787 1.035 RESID 49 (N): CA 53.592 53.592 54.478 -0.886 RESID 49 (N): CB 38.910 38.910 37.578 1.332 RESID 49 (N): H 8.502 8.502 8.318 0.184 RESID 50 (S): N 114.891 114.891 113.833 1.058 RESID 50 (S): HA 4.429 4.429 4.392 0.037 RESID 50 (S): C 175.339 175.339 174.511 0.828 RESID 50 (S): CA 58.396 58.396 58.822 -0.426 RESID 50 (S): CB 63.681 63.681 64.427 -0.745 RESID 50 (S): H 8.158 8.158 8.153 0.005 RESID 51 (R): N 120.957 120.957 124.072 -3.115 RESID 51 (R): HA 4.289 4.289 4.551 -0.262 RESID 51 (R): C 176.845 176.845 174.673 2.172 RESID 51 (R): CA 56.672 56.672 56.069 0.603 RESID 51 (R): CB 29.620 29.620 30.693 -1.073 RESID 51 (R): H 8.451 8.451 8.130 0.321 RESID 52 (R): N 119.405 119.405 123.071 -3.666 RESID 52 (R): HA 4.420 4.420 4.728 -0.308 RESID 52 (R): CA 55.765 55.765 55.520 0.245 RESID 52 (R): CB 30.875 30.875 31.569 -0.694 RESID 52 (R): H 8.159 8.159 8.612 -0.453 RESID 53 (S): N 116.328 116.328 116.604 -0.276 RESID 53 (S): HA 4.492 4.492 4.399 0.093 RESID 53 (S): CA 58.142 58.142 58.671 -0.529 RESID 53 (S): CB 63.447 63.447 63.174 0.273 RESID 53 (S): H 8.370 8.370 8.716 -0.346 RESID 54 (K): N 122.099 122.099 119.329 2.770 RESID 54 (K): HA 4.499 4.499 4.105 0.394 RESID 54 (K): CA 55.563 55.563 57.191 -1.628 RESID 54 (K): CB 33.079 33.079 29.770 3.309 RESID 54 (K): H 8.374 8.374 8.140 0.234 RESID 55 (G): N 109.513 109.513 107.182 2.331 RESID 55 (G): C 172.962 172.962 172.485 0.477 RESID 55 (G): CA 45.894 45.894 44.480 1.413 RESID 55 (G): H 8.592 8.592 8.256 0.336 RESID 56 (I): N 114.180 114.180 115.283 -1.103 RESID 56 (I): HA 5.012 5.012 5.370 -0.358 RESID 56 (I): C 175.172 175.172 173.531 1.641 RESID 56 (I): CA 58.731 58.731 59.225 -0.494 RESID 56 (I): CB 42.162 42.162 41.953 0.209 RESID 56 (I): H 7.618 7.618 7.753 -0.135 RESID 57 (A): N 121.556 121.556 122.658 -1.102 RESID 57 (A): HA 5.120 5.120 4.889 0.231 RESID 57 (A): C 175.094 175.094 174.849 0.245 RESID 57 (A): CA 50.699 50.699 51.413 -0.715 RESID 57 (A): CB 24.170 24.170 22.640 1.530 RESID 57 (A): H 8.308 8.308 7.989 0.319 RESID 58 (Y): N 118.387 118.387 117.723 0.664 RESID 58 (Y): HA 5.481 5.481 5.506 -0.025 RESID 58 (Y): C 175.537 175.537 175.024 0.513 RESID 58 (Y): CA 56.514 56.514 56.738 -0.224 RESID 58 (Y): CB 40.607 40.607 42.492 -1.885 RESID 58 (Y): H 8.971 8.971 8.238 0.733 RESID 59 (V): N 122.978 122.978 119.136 3.842 RESID 59 (V): HA 4.376 4.376 4.470 -0.094 RESID 59 (V): C 172.631 172.631 174.261 -1.630 RESID 59 (V): CA 61.217 61.217 61.435 -0.218 RESID 59 (V): CB 33.575 33.575 35.879 -2.304 RESID 59 (V): H 8.828 8.828 8.708 0.120 RESID 60 (E): N 128.557 128.557 126.668 1.889 RESID 60 (E): HA 4.851 4.851 4.921 -0.070 RESID 60 (E): C 176.210 176.210 176.004 0.206 RESID 60 (E): CA 53.842 53.842 55.073 -1.231 RESID 60 (E): CB 33.103 33.103 30.925 2.178 RESID 60 (E): H 8.774 8.774 8.804 -0.030 RESID 61 (F): N 126.659 126.659 125.032 1.627 RESID 61 (F): HA 4.916 4.916 4.676 0.240 RESID 61 (F): C 176.011 176.011 177.115 -1.104 RESID 61 (F): CA 58.586 58.586 57.220 1.366 RESID 61 (F): CB 41.038 41.038 39.725 1.313 RESID 61 (F): H 9.340 9.340 9.097 0.243 RESID 62 (V): N 118.280 118.280 118.932 -0.652 RESID 62 (V): HA 3.743 3.743 4.050 -0.307 RESID 62 (V): C 176.097 176.097 175.575 0.522 RESID 62 (V): CA 65.785 65.785 63.874 1.911 RESID 62 (V): CB 32.811 32.811 32.446 0.365 RESID 62 (V): H 8.184 8.184 8.177 0.007 RESID 63 (D): N 118.269 118.269 119.309 -1.040 RESID 63 (D): HA 5.192 5.192 4.766 0.426 RESID 63 (D): C 176.648 176.648 177.172 -0.524 RESID 63 (D): CA 52.639 52.639 52.856 -0.217 RESID 63 (D): CB 44.569 44.569 42.230 2.339 RESID 63 (D): H 8.708 8.708 7.699 1.009 RESID 64 (V): N 121.961 121.961 127.145 -5.184 RESID 64 (V): HA 3.811 3.811 3.777 0.034 RESID 64 (V): C 178.439 178.439 177.077 1.362 RESID 64 (V): CA 64.819 64.819 64.971 -0.152 RESID 64 (V): CB 32.050 32.050 31.947 0.103 RESID 64 (V): H 8.609 8.609 8.889 -0.280 RESID 65 (S): N 115.305 115.305 113.555 1.750 RESID 65 (S): HA 4.143 4.143 4.410 -0.267 RESID 65 (S): C 176.285 176.285 175.027 1.258 RESID 65 (S): CA 60.158 60.158 59.811 0.347 RESID 65 (S): CB 62.066 62.066 63.136 -1.070 RESID 65 (S): H 8.492 8.492 8.632 -0.140 RESID 66 (S): N 116.053 116.053 117.425 -1.372 RESID 66 (S): HA 4.024 4.024 4.583 -0.559 RESID 66 (S): C 174.528 174.528 175.307 -0.779 RESID 66 (S): CA 60.749 60.749 60.005 0.744 RESID 66 (S): CB 63.063 63.063 63.206 -0.143 RESID 66 (S): H 7.414 7.414 7.622 -0.208 RESID 67 (V): N 119.830 119.830 122.998 -3.168 RESID 67 (V): HA 3.320 3.320 3.482 -0.162 RESID 67 (V): CA 69.038 69.038 68.662 0.376 RESID 67 (V): CB 29.198 29.198 29.378 -0.180 RESID 67 (V): H 7.611 7.611 7.439 0.172 RESID 68 (P): HA 4.265 4.265 4.217 0.048 RESID 68 (P): C 180.457 180.457 178.553 1.904 RESID 68 (P): CA 65.072 65.072 65.776 -0.704 RESID 68 (P): CB 30.738 30.738 31.308 -0.570 RESID 69 (L): N 115.334 115.334 119.683 -4.349 RESID 69 (L): HA 4.099 4.099 4.023 0.076 RESID 69 (L): C 179.450 179.450 178.004 1.446 RESID 69 (L): CA 56.442 56.442 57.333 -0.891 RESID 69 (L): CB 41.122 41.122 41.829 -0.707 RESID 69 (L): H 6.284 6.284 7.507 -1.223 RESID 70 (A): N 122.703 122.703 120.956 1.747 RESID 70 (A): HA 4.175 4.175 4.025 0.150 RESID 70 (A): C 180.611 180.611 180.294 0.317 RESID 70 (A): CA 54.895 54.895 54.785 0.110 RESID 70 (A): CB 19.544 19.544 18.040 1.504 RESID 70 (A): H 8.342 8.342 7.863 0.479 RESID 71 (I): N 118.692 118.692 119.155 -0.463 RESID 71 (I): HA 4.265 4.265 3.661 0.604 RESID 71 (I): C 179.971 179.971 178.079 1.892 RESID 71 (I): CA 65.117 65.117 64.859 0.258 RESID 71 (I): CB 38.600 38.600 37.678 0.922 RESID 71 (I): H 8.255 8.255 7.812 0.443 RESID 72 (G): N 106.417 106.417 105.845 0.572 RESID 72 (G): C 174.590 174.590 175.310 -0.720 RESID 72 (G): CA 45.891 45.891 46.524 -0.633 RESID 72 (G): H 7.635 7.635 7.825 -0.190 RESID 73 (L): N 120.383 120.383 119.751 0.632 RESID 73 (L): HA 4.411 4.411 4.626 -0.215 RESID 73 (L): C 176.338 176.338 178.207 -1.869 RESID 73 (L): CA 54.949 54.949 54.209 0.740 RESID 73 (L): CB 40.593 40.593 41.583 -0.990 RESID 73 (L): H 7.767 7.767 7.538 0.229 RESID 74 (T): N 115.157 115.157 117.271 -2.114 RESID 74 (T): HA 4.060 4.060 3.999 0.061 RESID 74 (T): C 175.656 175.656 176.001 -0.345 RESID 74 (T): CA 66.177 66.177 67.250 -1.073 RESID 74 (T): CB 69.821 69.821 68.769 1.052 RESID 74 (T): H 7.731 7.731 8.145 -0.414 RESID 75 (G): N 117.587 117.587 106.351 11.236 RESID 75 (G): CA 44.625 44.625 44.360 0.265 RESID 75 (G): H 9.519 9.519 8.537 0.982 RESID 76 (Q): N 120.027 120.027 119.826 0.201 RESID 76 (Q): HA 4.314 4.314 4.327 -0.013 RESID 76 (Q): C 175.015 175.015 175.122 -0.107 RESID 76 (Q): CA 55.819 55.819 55.823 -0.004 RESID 76 (Q): CB 28.220 28.220 29.830 -1.610 RESID 76 (Q): H 8.319 8.319 7.743 0.576 RESID 77 (R): N 118.759 118.759 115.798 2.961 RESID 77 (R): HA 4.131 4.131 4.521 -0.390 RESID 77 (R): C 176.209 176.209 175.007 1.202 RESID 77 (R): CA 56.091 56.091 55.297 0.794 RESID 77 (R): CB 31.364 31.364 30.128 1.236 RESID 77 (R): H 8.544 8.544 8.517 0.027 RESID 78 (V): N 123.886 123.886 125.700 -1.814 RESID 78 (V): HA 3.835 3.835 3.582 0.253 RESID 78 (V): C 176.570 176.570 176.162 0.408 RESID 78 (V): CA 61.470 61.470 63.355 -1.885 RESID 78 (V): CB 32.202 32.202 29.858 2.344 RESID 78 (V): H 8.015 8.015 8.351 -0.336 RESID 79 (L): N 129.331 129.331 128.054 1.277 RESID 79 (L): HA 3.832 3.832 3.876 -0.044 RESID 79 (L): CA 55.773 55.773 55.383 0.390 RESID 79 (L): CB 39.541 39.541 39.130 0.411 RESID 79 (L): H 9.570 9.570 8.791 0.779 RESID 80 (G): N 100.301 100.301 104.434 -4.133 RESID 80 (G): CA 45.229 45.229 44.653 0.576 RESID 80 (G): H 8.316 8.316 8.065 0.251 RESID 81 (V): N 122.763 122.763 123.377 -0.614 RESID 81 (V): HA 4.637 4.637 4.478 0.159 RESID 81 (V): CA 59.355 59.355 59.295 0.060 RESID 81 (V): CB 34.897 34.897 31.120 3.777 RESID 81 (V): H 7.632 7.632 7.976 -0.344 RESID 82 (P): HA 4.332 4.332 4.700 -0.368 RESID 82 (P): C 175.005 175.005 175.759 -0.754 RESID 82 (P): CA 62.503 62.503 62.210 0.293 RESID 82 (P): CB 31.280 31.280 33.012 -1.732 RESID 83 (I): N 126.022 126.022 117.760 8.262 RESID 83 (I): HA 4.626 4.626 4.414 0.212 RESID 83 (I): C 175.679 175.679 174.457 1.222 RESID 83 (I): CA 60.969 60.969 58.743 2.226 RESID 83 (I): CB 40.913 40.913 41.659 -0.746 RESID 83 (I): H 8.391 8.391 7.744 0.647 RESID 84 (I): N 125.284 125.284 122.241 3.043 RESID 84 (I): HA 4.433 4.433 4.447 -0.014 RESID 84 (I): C 174.418 174.418 177.449 -3.031 RESID 84 (I): CA 61.313 61.313 58.562 2.751 RESID 84 (I): CB 39.900 39.900 38.763 1.137 RESID 84 (I): H 7.842 7.842 8.560 -0.718 RESID 85 (V): N 128.143 128.143 121.898 6.245 RESID 85 (V): HA 3.617 3.617 3.768 -0.151 RESID 85 (V): CA 64.887 64.887 64.215 0.672 RESID 85 (V): CB 34.069 34.069 31.619 2.450 RESID 85 (V): H 8.400 8.400 8.545 -0.145 RESID 86 (Q): N 122.965 122.965 119.251 3.714 RESID 86 (Q): HA 4.903 4.903 4.210 0.693 RESID 86 (Q): C 175.590 175.590 176.334 -0.744 RESID 86 (Q): CA 60.756 60.756 56.613 4.143 RESID 86 (Q): CB 34.013 34.013 29.139 4.874 RESID 86 (Q): H 9.242 9.242 7.754 1.488 RESID 87 (A): N 123.174 123.174 119.562 3.612 RESID 87 (A): HA 4.356 4.356 3.883 0.473 RESID 87 (A): C 178.095 178.095 176.682 1.413 RESID 87 (A): CA 52.825 52.825 52.941 -0.116 RESID 87 (A): CB 18.534 18.534 18.136 0.398 RESID 87 (A): H 8.907 8.907 7.927 0.980 RESID 88 (S): N 114.952 114.952 116.959 -2.007 RESID 88 (S): HA 4.294 4.294 4.541 -0.247 RESID 88 (S): C 175.470 175.470 174.203 1.267 RESID 88 (S): CA 59.617 59.617 57.981 1.636 RESID 88 (S): CB 63.409 63.409 64.334 -0.925 RESID 88 (S): H 8.343 8.343 8.183 0.160 RESID 89 (Q): N 121.151 121.151 117.093 4.058 RESID 89 (Q): HA 4.313 4.313 4.033 0.280 RESID 89 (Q): C 175.838 175.838 174.215 1.623 RESID 89 (Q): CA 55.286 55.286 56.622 -1.336 RESID 89 (Q): CB 29.333 29.333 26.649 2.684 RESID 89 (Q): H 8.348 8.348 8.596 -0.248 RESID 90 (A): N 124.942 124.942 121.948 2.994 RESID 90 (A): HA 4.203 4.203 4.522 -0.319 RESID 90 (A): C 178.381 178.381 176.455 1.926 RESID 90 (A): CA 52.762 52.762 51.752 1.010 RESID 90 (A): CB 19.071 19.071 20.450 -1.379 RESID 90 (A): H 8.245 8.245 7.902 0.343 RESID 91 (E): N 119.604 119.604 118.969 0.635 RESID 91 (E): HA 4.153 4.153 4.409 -0.256 RESID 91 (E): C 176.986 176.986 175.667 1.319 RESID 91 (E): CA 56.535 56.535 56.608 -0.073 RESID 91 (E): CB 30.029 30.029 30.109 -0.080 RESID 91 (E): H 8.414 8.414 8.487 -0.073 RESID 92 (K): N 121.284 121.284 120.296 0.988 RESID 92 (K): HA 4.290 4.290 4.533 -0.243 RESID 92 (K): C 176.699 176.699 175.699 1.000 RESID 92 (K): CA 56.042 56.042 55.967 0.075 RESID 92 (K): CB 32.705 32.705 33.566 -0.861 RESID 92 (K): H 8.212 8.212 7.652 0.560 RESID 93 (N): N 119.221 119.221 117.140 2.081 RESID 93 (N): HA 4.700 4.700 4.715 -0.015 RESID 93 (N): C 174.424 174.424 175.037 -0.613 RESID 93 (N): CA 53.110 53.110 53.049 0.061 RESID 93 (N): CB 38.726 38.726 38.930 -0.204 RESID 93 (N): H 8.370 8.370 8.520 -0.150 N HA C CA CB H RESID 3 (M): ----- 0.203 1.747 0.566 -2.556 ----- RESID 4 (N): 0.378 0.004 -0.940 -0.839 0.027 0.299 RESID 5 (L): 1.278 0.505 1.997 -1.181 1.227 -0.385 RESID 6 (T): 5.522 0.062 ----- 1.034 -1.531 0.895 RESID 7 (P): ----- -0.180 ----- 0.727 -0.283 ----- RESID 8 (E): -0.385 -0.166 ----- 2.047 -0.232 0.438 RESID 9 (E): 0.710 0.060 1.346 -1.529 1.071 -0.393 RESID 10 (R): 4.496 -0.165 3.196 0.366 -0.420 0.111 RESID 11 (D): 5.028 -0.404 2.182 2.865 -1.559 0.910 RESID 12 (A): -3.134 0.061 -0.072 0.115 -1.406 -0.426 RESID 13 (R): -4.721 0.497 0.105 -1.394 3.880 -0.810 RESID 14 (T): 3.503 0.224 1.172 1.258 -2.362 -0.904 RESID 15 (V): -0.781 0.373 0.099 -0.712 -0.835 0.229 RESID 16 (F): 1.654 0.041 0.130 -1.044 -0.174 1.010 RESID 17 (C): -4.224 1.042 -0.624 -2.092 0.892 0.029 RESID 18 (M): -4.881 0.660 -2.097 -2.710 -1.096 0.373 RESID 19 (Q): -3.329 -0.699 -1.288 2.710 -1.205 0.396 RESID 20 (L): -4.512 0.026 1.252 -2.196 0.625 -0.062 RESID 21 (A): 0.942 -0.164 0.799 -0.083 -0.581 1.335 RESID 22 (A): 1.794 -0.024 1.616 0.441 -0.379 -0.049 RESID 23 (R): -5.359 -0.153 1.567 0.229 0.248 0.006 RESID 24 (I): 0.505 -0.200 -2.929 -0.204 -0.248 -0.384 RESID 25 (R): -0.541 0.165 ----- -0.794 -0.289 0.180 RESID 26 (P): ----- -0.321 ----- 1.627 -0.795 ----- RESID 27 (R): -2.861 -0.212 1.175 -0.531 -0.242 0.079 RESID 28 (D): -3.354 0.023 2.252 0.236 0.698 -0.263 RESID 29 (L): -0.264 0.181 -0.158 -0.402 0.616 -0.466 RESID 30 (E): 2.509 -0.363 0.530 0.988 0.629 0.550 RESID 31 (E): -1.374 0.020 0.979 0.550 -0.054 -0.031 RESID 32 (F): -0.116 0.303 -0.464 0.967 1.281 0.305 RESID 33 (F): -1.820 0.034 0.291 3.023 1.160 0.581 RESID 34 (S): 1.058 0.639 -0.675 0.674 -0.120 0.279 RESID 35 (T): -1.666 -0.056 0.706 -0.259 -0.768 -0.535 RESID 36 (V): -1.431 -0.024 0.591 -1.134 -1.620 0.189 RESID 37 (G): 0.846 ----- ----- 0.562 ----- -0.176 RESID 38 (K): -2.076 0.044 ----- 0.219 -2.199 0.248 RESID 39 (V): 3.322 -0.680 ----- 0.823 -1.002 0.615 RESID 40 (R): 2.107 -0.309 0.085 -0.150 -0.524 0.425 RESID 41 (D): -0.365 -0.069 -0.164 0.759 -0.524 -0.244 RESID 42 (V): 5.015 0.083 0.278 -0.019 2.033 -0.378 RESID 43 (R): -2.048 0.070 0.234 -1.174 0.708 0.800 RESID 44 (M): 1.416 0.299 0.258 -2.147 -1.008 0.384 RESID 45 (I): 3.383 0.124 -0.914 0.283 -0.108 0.291 RESID 46 (S): 7.670 0.589 -2.108 -2.881 1.166 -0.288 RESID 47 (D): 2.362 0.172 0.059 -2.732 0.977 0.157 RESID 48 (R): 6.360 -0.345 1.604 2.459 0.050 0.373 RESID 49 (N): -2.251 0.269 1.035 -0.886 1.332 0.184 RESID 50 (S): 1.058 0.037 0.828 -0.426 -0.745 0.005 RESID 51 (R): -3.115 -0.262 2.172 0.603 -1.073 0.321 RESID 52 (R): -3.666 -0.308 ----- 0.245 -0.694 -0.453 RESID 53 (S): -0.276 0.093 ----- -0.529 0.273 -0.346 RESID 54 (K): 2.770 0.394 ----- -1.628 3.309 0.234 RESID 55 (G): 2.331 ----- 0.477 1.413 ----- 0.336 RESID 56 (I): -1.103 -0.358 1.641 -0.494 0.209 -0.135 RESID 57 (A): -1.102 0.231 0.245 -0.715 1.530 0.319 RESID 58 (Y): 0.664 -0.025 0.513 -0.224 -1.885 0.733 RESID 59 (V): 3.842 -0.094 -1.630 -0.218 -2.304 0.120 RESID 60 (E): 1.889 -0.070 0.206 -1.231 2.178 -0.030 RESID 61 (F): 1.627 0.240 -1.104 1.366 1.313 0.243 RESID 62 (V): -0.652 -0.307 0.522 1.911 0.365 0.007 RESID 63 (D): -1.040 0.426 -0.524 -0.217 2.339 1.009 RESID 64 (V): -5.184 0.034 1.362 -0.152 0.103 -0.280 RESID 65 (S): 1.750 -0.267 1.258 0.347 -1.070 -0.140 RESID 66 (S): -1.372 -0.559 -0.779 0.744 -0.143 -0.208 RESID 67 (V): -3.168 -0.162 ----- 0.376 -0.180 0.172 RESID 68 (P): ----- 0.048 1.904 -0.704 -0.570 ----- RESID 69 (L): -4.349 0.076 1.446 -0.891 -0.707 -1.223 RESID 70 (A): 1.747 0.150 0.317 0.110 1.504 0.479 RESID 71 (I): -0.463 0.604 1.892 0.258 0.922 0.443 RESID 72 (G): 0.572 ----- -0.720 -0.633 ----- -0.190 RESID 73 (L): 0.632 -0.215 -1.869 0.740 -0.990 0.229 RESID 74 (T): -2.114 0.061 -0.345 -1.073 1.052 -0.414 RESID 75 (G): 11.236 ----- ----- 0.265 ----- 0.982 RESID 76 (Q): 0.201 -0.013 -0.107 -0.004 -1.610 0.576 RESID 77 (R): 2.961 -0.390 1.202 0.794 1.236 0.027 RESID 78 (V): -1.814 0.253 0.408 -1.885 2.344 -0.336 RESID 79 (L): 1.277 -0.044 ----- 0.390 0.411 0.779 RESID 80 (G): -4.133 ----- ----- 0.576 ----- 0.251 RESID 81 (V): -0.614 0.159 ----- 0.060 3.777 -0.344 RESID 82 (P): ----- -0.368 -0.754 0.293 -1.732 ----- RESID 83 (I): 8.262 0.212 1.222 2.226 -0.746 0.647 RESID 84 (I): 3.043 -0.014 -3.031 2.751 1.137 -0.718 RESID 85 (V): 6.245 -0.151 ----- 0.672 2.450 -0.145 RESID 86 (Q): 3.714 0.693 -0.744 4.143 4.874 1.488 RESID 87 (A): 3.612 0.473 1.413 -0.116 0.398 0.980 RESID 88 (S): -2.007 -0.247 1.267 1.636 -0.925 0.160 RESID 89 (Q): 4.058 0.280 1.623 -1.336 2.684 -0.248 RESID 90 (A): 2.994 -0.319 1.926 1.010 -1.379 0.343 RESID 91 (E): 0.635 -0.256 1.319 -0.073 -0.080 -0.073 RESID 92 (K): 0.988 -0.243 1.000 0.075 -0.861 0.560 RESID 93 (N): 2.081 -0.015 -0.613 0.061 -0.204 -0.150 DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 86 Average Difference: -0.516 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 87 Average Difference: -0.019 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 75 Average Difference: -0.399 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 92 Average Difference: -0.100 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 87 Average Difference: -0.122 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 86 Average Difference: -0.138 +/- 0.492 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.265 0.428 RESID 2 (H): C 175.244 175.244 174.199 1.045 RESID 2 (H): CA 55.849 55.849 56.745 -0.896 RESID 2 (H): CB 30.165 30.165 28.857 1.308 RESID 3 (M): HA 4.464 4.464 4.605 -0.141 RESID 3 (M): C 175.896 175.896 175.132 0.764 RESID 3 (M): CA 55.188 55.188 54.820 0.368 RESID 3 (M): CB 32.736 32.736 34.850 -2.115 RESID 4 (N): N 120.610 120.610 119.678 0.932 RESID 4 (N): HA 4.752 4.752 4.523 0.229 RESID 4 (N): C 175.033 175.033 173.006 2.027 RESID 4 (N): CA 52.728 52.728 53.571 -0.843 RESID 4 (N): CB 38.604 38.604 38.615 -0.011 RESID 4 (N): H 8.564 8.564 8.430 0.134 RESID 5 (L): N 122.314 122.314 125.755 -3.441 RESID 5 (L): HA 4.610 4.610 4.691 -0.081 RESID 5 (L): C 178.178 178.178 176.460 1.718 RESID 5 (L): CA 54.305 54.305 53.813 0.492 RESID 5 (L): CB 43.343 43.343 44.263 -0.920 RESID 5 (L): H 8.046 8.046 8.382 -0.336 RESID 6 (T): N 115.483 115.483 115.742 -0.259 RESID 6 (T): HA 4.626 4.626 4.516 0.110 RESID 6 (T): CA 60.039 60.039 60.345 -0.306 RESID 6 (T): CB 68.119 68.119 68.796 -0.677 RESID 6 (T): H 8.948 8.948 8.165 0.783 RESID 7 (P): HA 4.143 4.143 4.263 -0.120 RESID 7 (P): CA 65.573 65.573 65.048 0.525 RESID 7 (P): CB 31.640 31.640 31.927 -0.287 RESID 8 (E): N 116.691 116.691 117.076 -0.385 RESID 8 (E): HA 4.111 4.111 4.474 -0.363 RESID 8 (E): CA 59.572 59.572 57.413 2.159 RESID 8 (E): CB 28.889 28.889 30.371 -1.482 RESID 8 (E): H 8.753 8.753 8.138 0.615 RESID 9 (E): N 121.235 121.235 120.741 0.494 RESID 9 (E): HA 4.041 4.041 3.961 0.080 RESID 9 (E): C 180.194 180.194 178.512 1.682 RESID 9 (E): CA 58.527 58.527 59.789 -1.262 RESID 9 (E): CB 30.566 30.566 29.727 0.839 RESID 9 (E): H 7.823 7.823 8.334 -0.511 RESID 10 (R): N 120.373 120.373 117.042 3.331 RESID 10 (R): HA 3.887 3.887 4.016 -0.129 RESID 10 (R): C 180.714 180.714 177.890 2.824 RESID 10 (R): CA 59.785 59.785 58.865 0.920 RESID 10 (R): CB 29.871 29.871 30.151 -0.280 RESID 10 (R): H 8.363 8.363 7.647 0.716 RESID 11 (D): N 123.103 123.103 119.212 3.891 RESID 11 (D): HA 4.314 4.314 4.566 -0.252 RESID 11 (D): C 179.081 179.081 177.355 1.726 RESID 11 (D): CA 57.683 57.683 56.279 1.404 RESID 11 (D): CB 40.022 40.022 41.297 -1.274 RESID 11 (D): H 8.709 8.709 7.873 0.836 RESID 12 (A): N 119.926 119.926 121.698 -1.772 RESID 12 (A): HA 4.243 4.243 4.202 0.041 RESID 12 (A): C 177.593 177.593 179.043 -1.450 RESID 12 (A): CA 53.808 53.808 53.640 0.168 RESID 12 (A): CB 18.341 18.341 18.378 -0.037 RESID 12 (A): H 7.615 7.615 8.182 -0.567 RESID 13 (R): N 113.504 113.504 116.558 -3.054 RESID 13 (R): HA 4.427 4.427 4.180 0.247 RESID 13 (R): C 174.905 174.905 176.740 -1.835 RESID 13 (R): CA 55.588 55.588 57.608 -2.021 RESID 13 (R): CB 30.789 30.789 30.329 0.460 RESID 13 (R): H 7.204 7.204 7.682 -0.478 RESID 14 (T): N 117.103 117.103 116.982 0.121 RESID 14 (T): HA 5.589 5.589 4.555 1.034 RESID 14 (T): C 174.610 174.610 174.705 -0.095 RESID 14 (T): CA 61.993 61.993 64.998 -3.005 RESID 14 (T): CB 70.185 70.185 69.040 1.145 RESID 14 (T): H 7.685 7.685 7.732 -0.047 RESID 15 (V): N 117.127 117.127 121.237 -4.110 RESID 15 (V): HA 5.080 5.080 4.553 0.527 RESID 15 (V): C 173.786 173.786 174.172 -0.386 RESID 15 (V): CA 58.585 58.585 59.867 -1.282 RESID 15 (V): CB 33.823 33.823 33.624 0.199 RESID 15 (V): H 9.154 9.154 8.526 0.628 RESID 16 (F): N 122.697 122.697 121.163 1.534 RESID 16 (F): HA 5.183 5.183 4.858 0.325 RESID 16 (F): C 174.520 174.520 174.802 -0.282 RESID 16 (F): CA 54.981 54.981 55.734 -0.753 RESID 16 (F): CB 42.266 42.266 39.752 2.514 RESID 16 (F): H 9.359 9.359 8.480 0.879 RESID 17 (C): N 122.356 122.356 128.768 -6.412 RESID 17 (C): HA 5.567 5.567 4.452 1.115 RESID 17 (C): C 173.018 173.018 174.277 -1.259 RESID 17 (C): CA 55.708 55.708 59.325 -3.617 RESID 17 (C): CB 30.776 30.776 26.283 4.493 RESID 17 (C): H 8.931 8.931 9.311 -0.380 RESID 18 (M): N 117.884 117.884 121.891 -4.007 RESID 18 (M): HA 4.846 4.846 4.207 0.639 RESID 18 (M): C 173.706 173.706 174.948 -1.242 RESID 18 (M): CA 53.623 53.623 55.878 -2.255 RESID 18 (M): CB 31.772 31.772 32.535 -0.763 RESID 18 (M): H 8.818 8.818 7.412 1.406 RESID 19 (Q): N 115.022 115.022 118.727 -3.705 RESID 19 (Q): HA 3.698 3.698 4.473 -0.775 RESID 19 (Q): C 173.403 173.403 174.083 -0.680 RESID 19 (Q): CA 57.009 57.009 54.956 2.054 RESID 19 (Q): CB 27.922 27.922 29.817 -1.895 RESID 19 (Q): H 8.463 8.463 7.731 0.732 RESID 20 (L): N 116.032 116.032 122.171 -6.139 RESID 20 (L): HA 4.254 4.254 4.698 -0.444 RESID 20 (L): C 177.827 177.827 177.007 0.820 RESID 20 (L): CA 52.595 52.595 52.966 -0.371 RESID 20 (L): CB 43.258 43.258 44.645 -1.387 RESID 20 (L): H 7.685 7.685 7.731 -0.046 RESID 21 (A): N 125.644 125.644 122.253 3.391 RESID 21 (A): HA 4.145 4.145 4.340 -0.195 RESID 21 (A): C 178.868 178.868 178.013 0.855 RESID 21 (A): CA 51.661 51.661 52.054 -0.393 RESID 21 (A): CB 19.354 19.354 20.037 -0.683 RESID 21 (A): H 9.473 9.473 8.260 1.213 RESID 22 (A): N 124.495 124.495 121.723 2.772 RESID 22 (A): HA 4.109 4.109 4.243 -0.134 RESID 22 (A): C 179.705 179.705 177.876 1.829 RESID 22 (A): CA 54.560 54.560 53.002 1.558 RESID 22 (A): CB 18.358 18.358 18.627 -0.269 RESID 22 (A): H 8.583 8.583 8.355 0.228 RESID 23 (R): N 111.716 111.716 119.717 -8.001 RESID 23 (R): HA 4.368 4.368 4.597 -0.229 RESID 23 (R): C 176.243 176.243 174.303 1.940 RESID 23 (R): CA 55.136 55.136 55.983 -0.847 RESID 23 (R): CB 29.161 29.161 30.251 -1.090 RESID 23 (R): H 7.905 7.905 7.836 0.069 RESID 24 (I): N 121.734 121.734 121.433 0.301 RESID 24 (I): HA 3.892 3.892 4.580 -0.688 RESID 24 (I): C 173.297 173.297 175.763 -2.466 RESID 24 (I): CA 61.336 61.336 59.616 1.720 RESID 24 (I): CB 38.751 38.751 40.511 -1.760 RESID 24 (I): H 7.270 7.270 8.406 -1.136 RESID 25 (R): N 125.810 125.810 129.556 -3.746 RESID 25 (R): HA 4.955 4.955 4.641 0.314 RESID 25 (R): CA 52.417 52.417 54.605 -2.188 RESID 25 (R): CB 30.964 30.964 30.334 0.630 RESID 25 (R): H 8.994 8.994 8.468 0.526 RESID 26 (P): HA 4.060 4.060 4.259 -0.199 RESID 26 (P): CA 66.672 66.672 65.597 1.075 RESID 26 (P): CB 31.460 31.460 31.995 -0.535 RESID 27 (R): N 114.118 114.118 117.948 -3.830 RESID 27 (R): HA 4.240 4.240 4.286 -0.046 RESID 27 (R): C 178.376 178.376 177.574 0.802 RESID 27 (R): CA 58.115 58.115 58.803 -0.688 RESID 27 (R): CB 29.541 29.541 29.736 -0.195 RESID 27 (R): H 8.362 8.362 8.425 -0.063 RESID 28 (D): N 116.954 116.954 120.207 -3.253 RESID 28 (D): HA 4.461 4.461 4.437 0.024 RESID 28 (D): C 180.328 180.328 178.539 1.789 RESID 28 (D): CA 57.527 57.527 57.217 0.310 RESID 28 (D): CB 41.564 41.564 40.313 1.251 RESID 28 (D): H 7.688 7.688 8.020 -0.332 RESID 29 (L): N 117.931 117.931 118.942 -1.011 RESID 29 (L): HA 4.317 4.317 4.044 0.273 RESID 29 (L): C 178.541 178.541 178.493 0.048 RESID 29 (L): CA 56.849 56.849 56.915 -0.066 RESID 29 (L): CB 41.772 41.772 40.901 0.871 RESID 29 (L): H 7.173 7.173 7.598 -0.425 RESID 30 (E): N 121.321 121.321 119.389 1.932 RESID 30 (E): HA 3.788 3.788 4.172 -0.384 RESID 30 (E): C 179.497 179.497 178.879 0.618 RESID 30 (E): CA 60.299 60.299 59.532 0.767 RESID 30 (E): CB 29.672 29.672 29.264 0.408 RESID 30 (E): H 8.632 8.632 7.688 0.944 RESID 31 (E): N 118.162 118.162 119.306 -1.144 RESID 31 (E): HA 4.067 4.067 4.119 -0.052 RESID 31 (E): C 179.635 179.635 178.401 1.234 RESID 31 (E): CA 59.357 59.357 58.940 0.417 RESID 31 (E): CB 29.496 29.496 29.441 0.055 RESID 31 (E): H 8.405 8.405 8.392 0.013 RESID 32 (F): N 120.127 120.127 120.065 0.062 RESID 32 (F): HA 4.353 4.353 4.170 0.183 RESID 32 (F): C 177.183 177.183 177.899 -0.716 RESID 32 (F): CA 60.941 60.941 60.033 0.908 RESID 32 (F): CB 39.922 39.922 38.737 1.185 RESID 32 (F): H 7.767 7.767 7.546 0.221 RESID 33 (F): N 112.879 112.879 117.417 -4.538 RESID 33 (F): HA 4.251 4.251 3.996 0.255 RESID 33 (F): C 177.304 177.304 177.995 -0.691 RESID 33 (F): CA 61.179 61.179 59.257 1.922 RESID 33 (F): CB 38.580 38.580 37.797 0.783 RESID 33 (F): H 8.489 8.489 7.680 0.809 RESID 34 (S): N 115.870 115.870 115.246 0.624 RESID 34 (S): HA 5.119 5.119 4.422 0.697 RESID 34 (S): C 175.464 175.464 176.893 -1.429 RESID 34 (S): CA 61.268 61.268 61.108 0.160 RESID 34 (S): CB 62.915 62.915 62.821 0.094 RESID 34 (S): H 7.997 7.997 8.084 -0.087 RESID 35 (T): N 110.934 110.934 116.797 -5.863 RESID 35 (T): HA 4.147 4.147 4.201 -0.054 RESID 35 (T): C 176.410 176.410 175.214 1.196 RESID 35 (T): CA 63.756 63.756 64.512 -0.756 RESID 35 (T): CB 68.802 68.802 68.901 -0.099 RESID 35 (T): H 7.188 7.188 7.573 -0.385 RESID 36 (V): N 111.644 111.644 113.205 -1.561 RESID 36 (V): HA 4.623 4.623 4.645 -0.022 RESID 36 (V): C 176.046 176.046 174.132 1.914 RESID 36 (V): CA 60.472 60.472 60.901 -0.429 RESID 36 (V): CB 32.425 32.425 32.655 -0.230 RESID 36 (V): H 7.665 7.665 7.750 -0.085 RESID 37 (G): N 109.343 109.343 108.703 0.640 RESID 37 (G): CA 45.269 45.269 45.714 -0.445 RESID 37 (G): H 7.640 7.640 7.632 0.008 RESID 38 (K): N 117.953 117.953 119.006 -1.053 RESID 38 (K): HA 4.539 4.539 4.479 0.060 RESID 38 (K): CA 55.724 55.724 55.244 0.480 RESID 38 (K): CB 32.875 32.875 35.180 -2.305 RESID 38 (K): H 8.246 8.246 8.002 0.244 RESID 39 (V): N 128.639 128.639 121.594 7.045 RESID 39 (V): HA 3.685 3.685 3.630 0.055 RESID 39 (V): CA 62.816 62.816 60.978 1.838 RESID 39 (V): CB 32.992 32.992 33.884 -0.892 RESID 39 (V): H 9.126 9.126 8.449 0.677 RESID 40 (R): N 129.292 129.292 127.125 2.167 RESID 40 (R): HA 4.279 4.279 4.221 0.058 RESID 40 (R): C 175.643 175.643 175.901 -0.258 RESID 40 (R): CA 56.334 56.334 57.531 -1.197 RESID 40 (R): CB 31.660 31.660 31.420 0.240 RESID 40 (R): H 9.573 9.573 8.914 0.659 RESID 41 (D): N 116.255 116.255 116.848 -0.593 RESID 41 (D): HA 4.840 4.840 4.855 -0.015 RESID 41 (D): C 173.674 173.674 174.117 -0.443 RESID 41 (D): CA 53.705 53.705 52.960 0.745 RESID 41 (D): CB 44.903 44.903 43.977 0.926 RESID 41 (D): H 7.762 7.762 7.643 0.119 RESID 42 (V): N 122.442 122.442 118.456 3.986 RESID 42 (V): HA 4.635 4.635 4.203 0.432 RESID 42 (V): C 174.714 174.714 175.652 -0.938 RESID 42 (V): CA 61.274 61.274 62.126 -0.852 RESID 42 (V): CB 34.832 34.832 32.409 2.423 RESID 42 (V): H 7.939 7.939 8.419 -0.480 RESID 43 (R): N 126.687 126.687 121.596 5.091 RESID 43 (R): HA 4.765 4.765 4.628 0.137 RESID 43 (R): C 175.278 175.278 174.509 0.769 RESID 43 (R): CA 54.378 54.378 55.921 -1.543 RESID 43 (R): CB 32.434 32.434 32.259 0.175 RESID 43 (R): H 9.171 9.171 8.335 0.836 RESID 44 (M): N 123.092 123.092 122.299 0.793 RESID 44 (M): HA 4.906 4.906 5.016 -0.110 RESID 44 (M): C 176.360 176.360 175.500 0.860 RESID 44 (M): CA 53.152 53.152 54.409 -1.257 RESID 44 (M): CB 32.940 32.940 35.374 -2.434 RESID 44 (M): H 8.939 8.939 8.309 0.630 RESID 45 (I): N 124.146 124.146 123.686 0.460 RESID 45 (I): HA 4.460 4.460 4.272 0.188 RESID 45 (I): C 175.961 175.961 175.414 0.547 RESID 45 (I): CA 59.947 59.947 60.912 -0.965 RESID 45 (I): CB 38.193 38.193 35.510 2.683 RESID 45 (I): H 8.319 8.319 8.861 -0.542 RESID 46 (S): N 121.541 121.541 119.517 2.024 RESID 46 (S): HA 4.709 4.709 4.450 0.259 RESID 46 (S): C 174.061 174.061 174.987 -0.926 RESID 46 (S): CA 57.381 57.381 58.748 -1.367 RESID 46 (S): CB 64.273 64.273 63.330 0.943 RESID 46 (S): H 8.653 8.653 7.901 0.752 RESID 47 (D): N 123.132 123.132 121.230 1.902 RESID 47 (D): HA 4.658 4.658 4.685 -0.027 RESID 47 (D): C 177.203 177.203 175.910 1.293 RESID 47 (D): CA 53.662 53.662 53.727 -0.065 RESID 47 (D): CB 41.920 41.920 40.689 1.231 RESID 47 (D): H 8.598 8.598 8.091 0.507 RESID 48 (R): N 122.881 122.881 116.810 6.071 RESID 48 (R): HA 4.207 4.207 3.962 0.245 RESID 48 (R): C 177.090 177.090 174.925 2.165 RESID 48 (R): CA 57.206 57.206 57.466 -0.260 RESID 48 (R): CB 29.775 29.775 29.302 0.473 RESID 48 (R): H 8.648 8.648 8.168 0.480 RESID 49 (N): N 117.245 117.245 115.411 1.834 RESID 49 (N): HA 4.746 4.746 4.695 0.051 RESID 49 (N): C 175.822 175.822 174.747 1.075 RESID 49 (N): CA 53.592 53.592 52.851 0.741 RESID 49 (N): CB 38.910 38.910 38.966 -0.056 RESID 49 (N): H 8.502 8.502 8.318 0.184 RESID 50 (S): N 114.891 114.891 114.428 0.463 RESID 50 (S): HA 4.429 4.429 4.200 0.229 RESID 50 (S): C 175.339 175.339 173.943 1.396 RESID 50 (S): CA 58.396 58.396 59.753 -1.357 RESID 50 (S): CB 63.681 63.681 62.986 0.695 RESID 50 (S): H 8.158 8.158 8.366 -0.208 RESID 51 (R): N 120.957 120.957 120.735 0.222 RESID 51 (R): HA 4.289 4.289 4.572 -0.283 RESID 51 (R): C 176.845 176.845 175.527 1.318 RESID 51 (R): CA 56.672 56.672 56.662 0.010 RESID 51 (R): CB 29.620 29.620 31.632 -2.012 RESID 51 (R): H 8.451 8.451 8.145 0.306 RESID 52 (R): N 119.405 119.405 119.295 0.110 RESID 52 (R): HA 4.420 4.420 4.191 0.229 RESID 52 (R): CA 55.765 55.765 56.420 -0.655 RESID 52 (R): CB 30.875 30.875 27.517 3.358 RESID 52 (R): H 8.159 8.159 8.791 -0.632 RESID 53 (S): N 116.328 116.328 116.595 -0.267 RESID 53 (S): HA 4.492 4.492 4.222 0.270 RESID 53 (S): CA 58.142 58.142 59.353 -1.211 RESID 53 (S): CB 63.447 63.447 62.935 0.512 RESID 53 (S): H 8.370 8.370 8.756 -0.386 RESID 54 (K): N 122.099 122.099 116.164 5.935 RESID 54 (K): HA 4.499 4.499 4.090 0.409 RESID 54 (K): CA 55.563 55.563 56.759 -1.196 RESID 54 (K): CB 33.079 33.079 31.201 1.878 RESID 54 (K): H 8.374 8.374 8.229 0.145 RESID 55 (G): N 109.513 109.513 104.762 4.751 RESID 55 (G): C 172.962 172.962 171.840 1.122 RESID 55 (G): CA 45.894 45.894 44.985 0.909 RESID 55 (G): H 8.592 8.592 7.757 0.835 RESID 56 (I): N 114.180 114.180 117.432 -3.252 RESID 56 (I): HA 5.012 5.012 5.339 -0.327 RESID 56 (I): C 175.172 175.172 173.730 1.442 RESID 56 (I): CA 58.731 58.731 58.797 -0.066 RESID 56 (I): CB 42.162 42.162 41.683 0.479 RESID 56 (I): H 7.618 7.618 7.743 -0.125 RESID 57 (A): N 121.556 121.556 125.988 -4.432 RESID 57 (A): HA 5.120 5.120 5.075 0.044 RESID 57 (A): C 175.094 175.094 174.925 0.169 RESID 57 (A): CA 50.699 50.699 51.737 -1.038 RESID 57 (A): CB 24.170 24.170 22.912 1.258 RESID 57 (A): H 8.308 8.308 8.457 -0.149 RESID 58 (Y): N 118.387 118.387 120.550 -2.163 RESID 58 (Y): HA 5.481 5.481 5.304 0.177 RESID 58 (Y): C 175.537 175.537 175.229 0.308 RESID 58 (Y): CA 56.514 56.514 57.091 -0.577 RESID 58 (Y): CB 40.607 40.607 40.984 -0.377 RESID 58 (Y): H 8.971 8.971 8.774 0.197 RESID 59 (V): N 122.978 122.978 120.168 2.810 RESID 59 (V): HA 4.376 4.376 4.691 -0.315 RESID 59 (V): C 172.631 172.631 175.634 -3.003 RESID 59 (V): CA 61.217 61.217 59.888 1.329 RESID 59 (V): CB 33.575 33.575 34.208 -0.633 RESID 59 (V): H 8.828 8.828 8.472 0.356 RESID 60 (E): N 128.557 128.557 126.909 1.648 RESID 60 (E): HA 4.851 4.851 4.372 0.479 RESID 60 (E): C 176.210 176.210 175.561 0.649 RESID 60 (E): CA 53.842 53.842 56.229 -2.387 RESID 60 (E): CB 33.103 33.103 29.953 3.150 RESID 60 (E): H 8.774 8.774 8.909 -0.135 RESID 61 (F): N 126.659 126.659 125.113 1.546 RESID 61 (F): HA 4.916 4.916 4.391 0.525 RESID 61 (F): C 176.011 176.011 175.913 0.098 RESID 61 (F): CA 58.586 58.586 59.495 -0.909 RESID 61 (F): CB 41.038 41.038 40.406 0.632 RESID 61 (F): H 9.340 9.340 8.088 1.252 RESID 62 (V): N 118.280 118.280 119.601 -1.321 RESID 62 (V): HA 3.743 3.743 3.977 -0.234 RESID 62 (V): C 176.097 176.097 176.048 0.049 RESID 62 (V): CA 65.785 65.785 62.931 2.854 RESID 62 (V): CB 32.811 32.811 31.978 0.833 RESID 62 (V): H 8.184 8.184 7.746 0.438 RESID 63 (D): N 118.269 118.269 118.418 -0.149 RESID 63 (D): HA 5.192 5.192 4.844 0.348 RESID 63 (D): C 176.648 176.648 175.794 0.854 RESID 63 (D): CA 52.639 52.639 53.223 -0.584 RESID 63 (D): CB 44.569 44.569 43.605 0.964 RESID 63 (D): H 8.708 8.708 7.922 0.786 RESID 64 (V): N 121.961 121.961 119.681 2.280 RESID 64 (V): HA 3.811 3.811 4.165 -0.354 RESID 64 (V): C 178.439 178.439 177.054 1.385 RESID 64 (V): CA 64.819 64.819 63.874 0.945 RESID 64 (V): CB 32.050 32.050 32.901 -0.851 RESID 64 (V): H 8.609 8.609 8.387 0.222 RESID 65 (S): N 115.305 115.305 117.182 -1.877 RESID 65 (S): HA 4.143 4.143 4.199 -0.056 RESID 65 (S): C 176.285 176.285 175.971 0.314 RESID 65 (S): CA 60.158 60.158 61.142 -0.984 RESID 65 (S): CB 62.066 62.066 62.868 -0.802 RESID 65 (S): H 8.492 8.492 9.103 -0.611 RESID 66 (S): N 116.053 116.053 117.307 -1.254 RESID 66 (S): HA 4.024 4.024 4.088 -0.064 RESID 66 (S): C 174.528 174.528 175.380 -0.852 RESID 66 (S): CA 60.749 60.749 60.940 -0.191 RESID 66 (S): CB 63.063 63.063 62.555 0.508 RESID 66 (S): H 7.414 7.414 7.950 -0.536 RESID 67 (V): N 119.830 119.830 121.939 -2.109 RESID 67 (V): HA 3.320 3.320 3.665 -0.345 RESID 67 (V): CA 69.038 69.038 67.900 1.138 RESID 67 (V): CB 29.198 29.198 28.746 0.452 RESID 67 (V): H 7.611 7.611 7.681 -0.070 RESID 68 (P): HA 4.265 4.265 4.241 0.024 RESID 68 (P): C 180.457 180.457 178.659 1.798 RESID 68 (P): CA 65.072 65.072 65.371 -0.299 RESID 68 (P): CB 30.738 30.738 31.205 -0.467 RESID 69 (L): N 115.334 115.334 119.388 -4.054 RESID 69 (L): HA 4.099 4.099 4.001 0.098 RESID 69 (L): C 179.450 179.450 178.541 0.909 RESID 69 (L): CA 56.442 56.442 57.192 -0.750 RESID 69 (L): CB 41.122 41.122 41.693 -0.571 RESID 69 (L): H 6.284 6.284 7.006 -0.722 RESID 70 (A): N 122.703 122.703 121.859 0.844 RESID 70 (A): HA 4.175 4.175 3.976 0.199 RESID 70 (A): C 180.611 180.611 179.929 0.682 RESID 70 (A): CA 54.895 54.895 54.803 0.092 RESID 70 (A): CB 19.544 19.544 17.908 1.636 RESID 70 (A): H 8.342 8.342 7.646 0.696 RESID 71 (I): N 118.692 118.692 117.541 1.151 RESID 71 (I): HA 4.265 4.265 3.700 0.565 RESID 71 (I): C 179.971 179.971 177.995 1.976 RESID 71 (I): CA 65.117 65.117 64.568 0.549 RESID 71 (I): CB 38.600 38.600 37.508 1.092 RESID 71 (I): H 8.255 8.255 7.756 0.499 RESID 72 (G): N 106.417 106.417 106.713 -0.296 RESID 72 (G): C 174.590 174.590 174.881 -0.291 RESID 72 (G): CA 45.891 45.891 46.436 -0.545 RESID 72 (G): H 7.635 7.635 7.696 -0.061 RESID 73 (L): N 120.383 120.383 120.459 -0.076 RESID 73 (L): HA 4.411 4.411 4.760 -0.349 RESID 73 (L): C 176.338 176.338 178.206 -1.868 RESID 73 (L): CA 54.949 54.949 54.063 0.886 RESID 73 (L): CB 40.593 40.593 42.227 -1.634 RESID 73 (L): H 7.767 7.767 7.554 0.213 RESID 74 (T): N 115.157 115.157 117.397 -2.240 RESID 74 (T): HA 4.060 4.060 4.235 -0.175 RESID 74 (T): C 175.656 175.656 176.078 -0.422 RESID 74 (T): CA 66.177 66.177 66.335 -0.158 RESID 74 (T): CB 69.821 69.821 68.784 1.037 RESID 74 (T): H 7.731 7.731 7.526 0.205 RESID 75 (G): N 117.587 117.587 107.020 10.567 RESID 75 (G): CA 44.625 44.625 44.212 0.413 RESID 75 (G): H 9.519 9.519 8.385 1.134 RESID 76 (Q): N 120.027 120.027 120.024 0.003 RESID 76 (Q): HA 4.314 4.314 4.474 -0.160 RESID 76 (Q): C 175.015 175.015 174.565 0.450 RESID 76 (Q): CA 55.819 55.819 54.928 0.891 RESID 76 (Q): CB 28.220 28.220 30.530 -2.310 RESID 76 (Q): H 8.319 8.319 7.899 0.420 RESID 77 (R): N 118.759 118.759 116.248 2.511 RESID 77 (R): HA 4.131 4.131 4.629 -0.498 RESID 77 (R): C 176.209 176.209 175.090 1.119 RESID 77 (R): CA 56.091 56.091 55.288 0.803 RESID 77 (R): CB 31.364 31.364 29.991 1.373 RESID 77 (R): H 8.544 8.544 8.463 0.081 RESID 78 (V): N 123.886 123.886 121.233 2.653 RESID 78 (V): HA 3.835 3.835 3.781 0.054 RESID 78 (V): C 176.570 176.570 176.011 0.559 RESID 78 (V): CA 61.470 61.470 62.973 -1.503 RESID 78 (V): CB 32.202 32.202 31.265 0.937 RESID 78 (V): H 8.015 8.015 7.876 0.139 RESID 79 (L): N 129.331 129.331 126.809 2.522 RESID 79 (L): HA 3.832 3.832 3.829 0.003 RESID 79 (L): CA 55.773 55.773 55.241 0.532 RESID 79 (L): CB 39.541 39.541 39.199 0.342 RESID 79 (L): H 9.570 9.570 8.808 0.762 RESID 80 (G): N 100.301 100.301 104.984 -4.683 RESID 80 (G): CA 45.229 45.229 45.077 0.152 RESID 80 (G): H 8.316 8.316 8.024 0.292 RESID 81 (V): N 122.763 122.763 121.037 1.726 RESID 81 (V): HA 4.637 4.637 4.350 0.287 RESID 81 (V): CA 59.355 59.355 58.752 0.603 RESID 81 (V): CB 34.897 34.897 32.955 1.942 RESID 81 (V): H 7.632 7.632 7.555 0.077 RESID 82 (P): HA 4.332 4.332 4.716 -0.384 RESID 82 (P): C 175.005 175.005 175.861 -0.856 RESID 82 (P): CA 62.503 62.503 61.748 0.755 RESID 82 (P): CB 31.280 31.280 32.665 -1.385 RESID 83 (I): N 126.022 126.022 118.687 7.335 RESID 83 (I): HA 4.626 4.626 4.418 0.208 RESID 83 (I): C 175.679 175.679 174.191 1.488 RESID 83 (I): CA 60.969 60.969 59.013 1.956 RESID 83 (I): CB 40.913 40.913 41.836 -0.923 RESID 83 (I): H 8.391 8.391 7.758 0.633 RESID 84 (I): N 125.284 125.284 126.487 -1.203 RESID 84 (I): HA 4.433 4.433 4.284 0.149 RESID 84 (I): C 174.418 174.418 177.514 -3.096 RESID 84 (I): CA 61.313 61.313 60.012 1.301 RESID 84 (I): CB 39.900 39.900 37.594 2.306 RESID 84 (I): H 7.842 7.842 8.524 -0.682 RESID 85 (V): N 128.143 128.143 121.489 6.654 RESID 85 (V): HA 3.617 3.617 3.739 -0.122 RESID 85 (V): CA 64.887 64.887 63.924 0.963 RESID 85 (V): CB 34.069 34.069 32.067 2.002 RESID 85 (V): H 8.400 8.400 8.405 -0.005 RESID 86 (Q): N 122.965 122.965 118.796 4.169 RESID 86 (Q): HA 4.903 4.903 4.136 0.767 RESID 86 (Q): C 175.590 175.590 176.401 -0.811 RESID 86 (Q): CA 60.756 60.756 57.299 3.457 RESID 86 (Q): CB 34.013 34.013 28.743 5.270 RESID 86 (Q): H 9.242 9.242 7.746 1.496 RESID 87 (A): N 123.174 123.174 119.696 3.478 RESID 87 (A): HA 4.356 4.356 4.115 0.241 RESID 87 (A): C 178.095 178.095 176.003 2.092 RESID 87 (A): CA 52.825 52.825 52.933 -0.108 RESID 87 (A): CB 18.534 18.534 17.933 0.601 RESID 87 (A): H 8.907 8.907 8.016 0.891 RESID 88 (S): N 114.952 114.952 116.212 -1.260 RESID 88 (S): HA 4.294 4.294 4.677 -0.383 RESID 88 (S): C 175.470 175.470 173.910 1.560 RESID 88 (S): CA 59.617 59.617 57.871 1.746 RESID 88 (S): CB 63.409 63.409 63.968 -0.559 RESID 88 (S): H 8.343 8.343 8.514 -0.171 RESID 89 (Q): N 121.151 121.151 121.829 -0.678 RESID 89 (Q): HA 4.313 4.313 4.606 -0.293 RESID 89 (Q): C 175.838 175.838 174.739 1.099 RESID 89 (Q): CA 55.286 55.286 54.692 0.594 RESID 89 (Q): CB 29.333 29.333 29.314 0.019 RESID 89 (Q): H 8.348 8.348 8.318 0.030 RESID 90 (A): N 124.942 124.942 122.166 2.776 RESID 90 (A): HA 4.203 4.203 4.374 -0.171 RESID 90 (A): C 178.381 178.381 177.921 0.460 RESID 90 (A): CA 52.762 52.762 51.802 0.960 RESID 90 (A): CB 19.071 19.071 19.553 -0.482 RESID 90 (A): H 8.245 8.245 8.275 -0.030 RESID 91 (E): N 119.604 119.604 119.414 0.190 RESID 91 (E): HA 4.153 4.153 4.304 -0.151 RESID 91 (E): C 176.986 176.986 175.767 1.219 RESID 91 (E): CA 56.535 56.535 56.232 0.303 RESID 91 (E): CB 30.029 30.029 30.150 -0.121 RESID 91 (E): H 8.414 8.414 8.556 -0.142 RESID 92 (K): N 121.284 121.284 119.894 1.390 RESID 92 (K): HA 4.290 4.290 4.385 -0.095 RESID 92 (K): C 176.699 176.699 176.106 0.593 RESID 92 (K): CA 56.042 56.042 56.445 -0.403 RESID 92 (K): CB 32.705 32.705 33.020 -0.315 RESID 92 (K): H 8.212 8.212 7.718 0.494 RESID 93 (N): N 119.221 119.221 118.425 0.796 RESID 93 (N): HA 4.700 4.700 4.734 -0.034 RESID 93 (N): C 174.424 174.424 174.009 0.415 RESID 93 (N): CA 53.110 53.110 53.387 -0.277 RESID 93 (N): CB 38.726 38.726 38.594 0.132 RESID 93 (N): H 8.370 8.370 8.680 -0.310 N HA C CA CB H RESID 3 (M): ----- -0.141 0.764 0.368 -2.115 ----- RESID 4 (N): 0.932 0.229 2.027 -0.843 -0.011 0.134 RESID 5 (L): -3.441 -0.081 1.718 0.492 -0.920 -0.336 RESID 6 (T): -0.259 0.110 ----- -0.306 -0.677 0.783 RESID 7 (P): ----- -0.120 ----- 0.525 -0.287 ----- RESID 8 (E): -0.385 -0.363 ----- 2.159 -1.482 0.615 RESID 9 (E): 0.494 0.080 1.682 -1.262 0.839 -0.511 RESID 10 (R): 3.331 -0.129 2.824 0.920 -0.280 0.716 RESID 11 (D): 3.891 -0.252 1.726 1.404 -1.274 0.836 RESID 12 (A): -1.772 0.041 -1.450 0.168 -0.037 -0.567 RESID 13 (R): -3.054 0.247 -1.835 -2.021 0.460 -0.478 RESID 14 (T): 0.121 1.034 -0.095 -3.005 1.145 -0.047 RESID 15 (V): -4.110 0.527 -0.386 -1.282 0.199 0.628 RESID 16 (F): 1.534 0.325 -0.282 -0.753 2.514 0.879 RESID 17 (C): -6.412 1.115 -1.259 -3.617 4.493 -0.380 RESID 18 (M): -4.007 0.639 -1.242 -2.255 -0.763 1.406 RESID 19 (Q): -3.705 -0.775 -0.680 2.054 -1.895 0.732 RESID 20 (L): -6.139 -0.444 0.820 -0.371 -1.387 -0.046 RESID 21 (A): 3.391 -0.195 0.855 -0.393 -0.683 1.213 RESID 22 (A): 2.772 -0.134 1.829 1.558 -0.269 0.228 RESID 23 (R): -8.001 -0.229 1.940 -0.847 -1.090 0.069 RESID 24 (I): 0.301 -0.688 -2.466 1.720 -1.760 -1.136 RESID 25 (R): -3.746 0.314 ----- -2.188 0.630 0.526 RESID 26 (P): ----- -0.199 ----- 1.075 -0.535 ----- RESID 27 (R): -3.830 -0.046 0.802 -0.688 -0.195 -0.063 RESID 28 (D): -3.253 0.024 1.789 0.310 1.251 -0.332 RESID 29 (L): -1.011 0.273 0.048 -0.066 0.871 -0.425 RESID 30 (E): 1.932 -0.384 0.618 0.767 0.408 0.944 RESID 31 (E): -1.144 -0.052 1.234 0.417 0.055 0.013 RESID 32 (F): 0.062 0.183 -0.716 0.908 1.185 0.221 RESID 33 (F): -4.538 0.255 -0.691 1.922 0.783 0.809 RESID 34 (S): 0.624 0.697 -1.429 0.160 0.094 -0.087 RESID 35 (T): -5.863 -0.054 1.196 -0.756 -0.099 -0.385 RESID 36 (V): -1.561 -0.022 1.914 -0.429 -0.230 -0.085 RESID 37 (G): 0.640 ----- ----- -0.445 ----- 0.008 RESID 38 (K): -1.053 0.060 ----- 0.480 -2.305 0.244 RESID 39 (V): 7.045 0.055 ----- 1.838 -0.892 0.677 RESID 40 (R): 2.167 0.058 -0.258 -1.197 0.240 0.659 RESID 41 (D): -0.593 -0.015 -0.443 0.745 0.926 0.119 RESID 42 (V): 3.986 0.432 -0.938 -0.852 2.423 -0.480 RESID 43 (R): 5.091 0.137 0.769 -1.543 0.175 0.836 RESID 44 (M): 0.793 -0.110 0.860 -1.257 -2.434 0.630 RESID 45 (I): 0.460 0.188 0.547 -0.965 2.683 -0.542 RESID 46 (S): 2.024 0.259 -0.926 -1.367 0.943 0.752 RESID 47 (D): 1.902 -0.027 1.293 -0.065 1.231 0.507 RESID 48 (R): 6.071 0.245 2.165 -0.260 0.473 0.480 RESID 49 (N): 1.834 0.051 1.075 0.741 -0.056 0.184 RESID 50 (S): 0.463 0.229 1.396 -1.357 0.695 -0.208 RESID 51 (R): 0.222 -0.283 1.318 0.010 -2.012 0.306 RESID 52 (R): 0.110 0.229 ----- -0.655 3.358 -0.632 RESID 53 (S): -0.267 0.270 ----- -1.211 0.512 -0.386 RESID 54 (K): 5.935 0.409 ----- -1.196 1.878 0.145 RESID 55 (G): 4.751 ----- 1.122 0.909 ----- 0.835 RESID 56 (I): -3.252 -0.327 1.442 -0.066 0.479 -0.125 RESID 57 (A): -4.432 0.044 0.169 -1.038 1.258 -0.149 RESID 58 (Y): -2.163 0.177 0.308 -0.577 -0.377 0.197 RESID 59 (V): 2.810 -0.315 -3.003 1.329 -0.633 0.356 RESID 60 (E): 1.648 0.479 0.649 -2.387 3.150 -0.135 RESID 61 (F): 1.546 0.525 0.098 -0.909 0.632 1.252 RESID 62 (V): -1.321 -0.234 0.049 2.854 0.833 0.438 RESID 63 (D): -0.149 0.348 0.854 -0.584 0.964 0.786 RESID 64 (V): 2.280 -0.354 1.385 0.945 -0.851 0.222 RESID 65 (S): -1.877 -0.056 0.314 -0.984 -0.802 -0.611 RESID 66 (S): -1.254 -0.064 -0.852 -0.191 0.508 -0.536 RESID 67 (V): -2.109 -0.345 ----- 1.138 0.452 -0.070 RESID 68 (P): ----- 0.024 1.798 -0.299 -0.467 ----- RESID 69 (L): -4.054 0.098 0.909 -0.750 -0.571 -0.722 RESID 70 (A): 0.844 0.199 0.682 0.092 1.636 0.696 RESID 71 (I): 1.151 0.565 1.976 0.549 1.092 0.499 RESID 72 (G): -0.296 ----- -0.291 -0.545 ----- -0.061 RESID 73 (L): -0.076 -0.349 -1.868 0.886 -1.634 0.213 RESID 74 (T): -2.240 -0.175 -0.422 -0.158 1.037 0.205 RESID 75 (G): 10.567 ----- ----- 0.413 ----- 1.134 RESID 76 (Q): 0.003 -0.160 0.450 0.891 -2.310 0.420 RESID 77 (R): 2.511 -0.498 1.119 0.803 1.373 0.081 RESID 78 (V): 2.653 0.054 0.559 -1.503 0.937 0.139 RESID 79 (L): 2.522 0.003 ----- 0.532 0.342 0.762 RESID 80 (G): -4.683 ----- ----- 0.152 ----- 0.292 RESID 81 (V): 1.726 0.287 ----- 0.603 1.942 0.077 RESID 82 (P): ----- -0.384 -0.856 0.755 -1.385 ----- RESID 83 (I): 7.335 0.208 1.488 1.956 -0.923 0.633 RESID 84 (I): -1.203 0.149 -3.096 1.301 2.306 -0.682 RESID 85 (V): 6.654 -0.122 ----- 0.963 2.002 -0.005 RESID 86 (Q): 4.169 0.767 -0.811 3.457 5.270 1.496 RESID 87 (A): 3.478 0.241 2.092 -0.108 0.601 0.891 RESID 88 (S): -1.260 -0.383 1.560 1.746 -0.559 -0.171 RESID 89 (Q): -0.678 -0.293 1.099 0.594 0.019 0.030 RESID 90 (A): 2.776 -0.171 0.460 0.960 -0.482 -0.030 RESID 91 (E): 0.190 -0.151 1.219 0.303 -0.121 -0.142 RESID 92 (K): 1.390 -0.095 0.593 -0.403 -0.315 0.494 RESID 93 (N): 0.796 -0.034 0.415 -0.277 0.132 -0.310 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 86 Average Difference: -0.241 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 87 Average Difference: -0.047 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.311 ppm Count: 75 Average Difference: -0.410 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 92 Average Difference: 0.003 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.446 ppm Count: 87 Average Difference: -0.271 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 86 Average Difference: -0.204 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.270 0.423 RESID 2 (H): C 175.244 175.244 174.518 0.726 RESID 2 (H): CA 55.849 55.849 55.879 -0.030 RESID 2 (H): CB 30.165 30.165 28.645 1.520 RESID 3 (M): HA 4.464 4.464 4.462 0.002 RESID 3 (M): C 175.896 175.896 176.419 -0.523 RESID 3 (M): CA 55.188 55.188 55.552 -0.364 RESID 3 (M): CB 32.736 32.736 32.987 -0.251 RESID 4 (N): N 120.610 120.610 119.194 1.416 RESID 4 (N): HA 4.752 4.752 4.547 0.205 RESID 4 (N): C 175.033 175.033 173.771 1.262 RESID 4 (N): CA 52.728 52.728 53.904 -1.176 RESID 4 (N): CB 38.604 38.604 38.698 -0.094 RESID 4 (N): H 8.564 8.564 8.532 0.032 RESID 5 (L): N 122.314 122.314 120.794 1.520 RESID 5 (L): HA 4.610 4.610 4.705 -0.095 RESID 5 (L): C 178.178 178.178 175.664 2.514 RESID 5 (L): CA 54.305 54.305 54.383 -0.078 RESID 5 (L): CB 43.343 43.343 44.380 -1.037 RESID 5 (L): H 8.046 8.046 8.444 -0.398 RESID 6 (T): N 115.483 115.483 113.171 2.312 RESID 6 (T): HA 4.626 4.626 4.809 -0.183 RESID 6 (T): CA 60.039 60.039 58.425 1.615 RESID 6 (T): CB 68.119 68.119 70.115 -1.996 RESID 6 (T): H 8.948 8.948 8.026 0.922 RESID 7 (P): HA 4.143 4.143 4.304 -0.161 RESID 7 (P): CA 65.573 65.573 64.692 0.881 RESID 7 (P): CB 31.640 31.640 31.761 -0.121 RESID 8 (E): N 116.691 116.691 117.466 -0.775 RESID 8 (E): HA 4.111 4.111 4.501 -0.390 RESID 8 (E): CA 59.572 59.572 57.151 2.421 RESID 8 (E): CB 28.889 28.889 30.149 -1.260 RESID 8 (E): H 8.753 8.753 7.737 1.016 RESID 9 (E): N 121.235 121.235 120.559 0.676 RESID 9 (E): HA 4.041 4.041 4.036 0.005 RESID 9 (E): C 180.194 180.194 178.703 1.491 RESID 9 (E): CA 58.527 58.527 59.236 -0.709 RESID 9 (E): CB 30.566 30.566 29.562 1.004 RESID 9 (E): H 7.823 7.823 8.100 -0.277 RESID 10 (R): N 120.373 120.373 116.326 4.047 RESID 10 (R): HA 3.887 3.887 4.123 -0.236 RESID 10 (R): C 180.714 180.714 177.261 3.453 RESID 10 (R): CA 59.785 59.785 58.921 0.864 RESID 10 (R): CB 29.871 29.871 30.236 -0.365 RESID 10 (R): H 8.363 8.363 8.286 0.077 RESID 11 (D): N 123.103 123.103 118.158 4.945 RESID 11 (D): HA 4.314 4.314 4.600 -0.286 RESID 11 (D): C 179.081 179.081 177.631 1.450 RESID 11 (D): CA 57.683 57.683 56.554 1.129 RESID 11 (D): CB 40.022 40.022 41.729 -1.707 RESID 11 (D): H 8.709 8.709 7.796 0.913 RESID 12 (A): N 119.926 119.926 122.697 -2.771 RESID 12 (A): HA 4.243 4.243 4.175 0.068 RESID 12 (A): C 177.593 177.593 179.251 -1.658 RESID 12 (A): CA 53.808 53.808 54.390 -0.582 RESID 12 (A): CB 18.341 18.341 18.547 -0.206 RESID 12 (A): H 7.615 7.615 7.979 -0.364 RESID 13 (R): N 113.504 113.504 116.163 -2.659 RESID 13 (R): HA 4.427 4.427 4.031 0.396 RESID 13 (R): C 174.905 174.905 177.032 -2.127 RESID 13 (R): CA 55.588 55.588 58.019 -2.431 RESID 13 (R): CB 30.789 30.789 30.318 0.471 RESID 13 (R): H 7.204 7.204 7.594 -0.390 RESID 14 (T): N 117.103 117.103 114.552 2.551 RESID 14 (T): HA 5.589 5.589 4.417 1.172 RESID 14 (T): C 174.610 174.610 173.882 0.728 RESID 14 (T): CA 61.993 61.993 64.912 -2.919 RESID 14 (T): CB 70.185 70.185 69.902 0.283 RESID 14 (T): H 7.685 7.685 7.529 0.156 RESID 15 (V): N 117.127 117.127 120.024 -2.897 RESID 15 (V): HA 5.080 5.080 4.552 0.528 RESID 15 (V): C 173.786 173.786 174.336 -0.550 RESID 15 (V): CA 58.585 58.585 60.599 -2.014 RESID 15 (V): CB 33.823 33.823 33.008 0.815 RESID 15 (V): H 9.154 9.154 8.883 0.271 RESID 16 (F): N 122.697 122.697 129.233 -6.536 RESID 16 (F): HA 5.183 5.183 4.850 0.333 RESID 16 (F): C 174.520 174.520 175.294 -0.774 RESID 16 (F): CA 54.981 54.981 54.870 0.111 RESID 16 (F): CB 42.266 42.266 38.457 3.809 RESID 16 (F): H 9.359 9.359 8.858 0.501 RESID 17 (C): N 122.356 122.356 128.037 -5.681 RESID 17 (C): HA 5.567 5.567 4.391 1.176 RESID 17 (C): C 173.018 173.018 173.535 -0.517 RESID 17 (C): CA 55.708 55.708 58.171 -2.463 RESID 17 (C): CB 30.776 30.776 29.041 1.735 RESID 17 (C): H 8.931 8.931 9.052 -0.121 RESID 18 (M): N 117.884 117.884 122.929 -5.045 RESID 18 (M): HA 4.846 4.846 4.423 0.423 RESID 18 (M): C 173.706 173.706 174.746 -1.040 RESID 18 (M): CA 53.623 53.623 54.888 -1.265 RESID 18 (M): CB 31.772 31.772 32.388 -0.616 RESID 18 (M): H 8.818 8.818 8.664 0.154 RESID 19 (Q): N 115.022 115.022 119.084 -4.062 RESID 19 (Q): HA 3.698 3.698 4.432 -0.734 RESID 19 (Q): C 173.403 173.403 174.701 -1.298 RESID 19 (Q): CA 57.009 57.009 54.306 2.703 RESID 19 (Q): CB 27.922 27.922 30.037 -2.115 RESID 19 (Q): H 8.463 8.463 8.165 0.298 RESID 20 (L): N 116.032 116.032 120.582 -4.550 RESID 20 (L): HA 4.254 4.254 4.336 -0.082 RESID 20 (L): C 177.827 177.827 176.854 0.973 RESID 20 (L): CA 52.595 52.595 54.378 -1.783 RESID 20 (L): CB 43.258 43.258 42.687 0.571 RESID 20 (L): H 7.685 7.685 7.348 0.337 RESID 21 (A): N 125.644 125.644 122.401 3.243 RESID 21 (A): HA 4.145 4.145 4.336 -0.191 RESID 21 (A): C 178.868 178.868 177.708 1.160 RESID 21 (A): CA 51.661 51.661 51.551 0.110 RESID 21 (A): CB 19.354 19.354 19.894 -0.540 RESID 21 (A): H 9.473 9.473 8.492 0.981 RESID 22 (A): N 124.495 124.495 125.459 -0.964 RESID 22 (A): HA 4.109 4.109 4.227 -0.118 RESID 22 (A): C 179.705 179.705 177.446 2.259 RESID 22 (A): CA 54.560 54.560 53.333 1.228 RESID 22 (A): CB 18.358 18.358 17.997 0.361 RESID 22 (A): H 8.583 8.583 8.749 -0.166 RESID 23 (R): N 111.716 111.716 115.915 -4.199 RESID 23 (R): HA 4.368 4.368 4.496 -0.128 RESID 23 (R): C 176.243 176.243 176.070 0.173 RESID 23 (R): CA 55.136 55.136 55.389 -0.253 RESID 23 (R): CB 29.161 29.161 30.148 -0.987 RESID 23 (R): H 7.905 7.905 7.397 0.508 RESID 24 (I): N 121.734 121.734 123.630 -1.896 RESID 24 (I): HA 3.892 3.892 3.892 -0.000 RESID 24 (I): C 173.297 173.297 175.124 -1.827 RESID 24 (I): CA 61.336 61.336 62.110 -0.774 RESID 24 (I): CB 38.751 38.751 39.295 -0.544 RESID 24 (I): H 7.270 7.270 7.567 -0.297 RESID 25 (R): N 125.810 125.810 127.108 -1.298 RESID 25 (R): HA 4.955 4.955 4.493 0.462 RESID 25 (R): CA 52.417 52.417 54.680 -2.263 RESID 25 (R): CB 30.964 30.964 29.971 0.993 RESID 25 (R): H 8.994 8.994 8.445 0.549 RESID 26 (P): HA 4.060 4.060 4.279 -0.219 RESID 26 (P): CA 66.672 66.672 65.555 1.117 RESID 26 (P): CB 31.460 31.460 32.104 -0.644 RESID 27 (R): N 114.118 114.118 118.279 -4.161 RESID 27 (R): HA 4.240 4.240 4.145 0.095 RESID 27 (R): C 178.376 178.376 177.709 0.667 RESID 27 (R): CA 58.115 58.115 59.136 -1.021 RESID 27 (R): CB 29.541 29.541 29.865 -0.324 RESID 27 (R): H 8.362 8.362 8.465 -0.103 RESID 28 (D): N 116.954 116.954 119.900 -2.946 RESID 28 (D): HA 4.461 4.461 4.429 0.032 RESID 28 (D): C 180.328 180.328 178.335 1.993 RESID 28 (D): CA 57.527 57.527 57.325 0.202 RESID 28 (D): CB 41.564 41.564 40.395 1.169 RESID 28 (D): H 7.688 7.688 7.697 -0.009 RESID 29 (L): N 117.931 117.931 117.616 0.315 RESID 29 (L): HA 4.317 4.317 4.182 0.135 RESID 29 (L): C 178.541 178.541 178.864 -0.323 RESID 29 (L): CA 56.849 56.849 57.303 -0.454 RESID 29 (L): CB 41.772 41.772 41.435 0.337 RESID 29 (L): H 7.173 7.173 7.505 -0.332 RESID 30 (E): N 121.321 121.321 119.057 2.264 RESID 30 (E): HA 3.788 3.788 4.324 -0.536 RESID 30 (E): C 179.497 179.497 178.369 1.128 RESID 30 (E): CA 60.299 60.299 58.750 1.549 RESID 30 (E): CB 29.672 29.672 29.937 -0.265 RESID 30 (E): H 8.632 8.632 8.092 0.540 RESID 31 (E): N 118.162 118.162 120.449 -2.287 RESID 31 (E): HA 4.067 4.067 4.054 0.013 RESID 31 (E): C 179.635 179.635 178.938 0.697 RESID 31 (E): CA 59.357 59.357 59.438 -0.081 RESID 31 (E): CB 29.496 29.496 29.346 0.150 RESID 31 (E): H 8.405 8.405 8.257 0.148 RESID 32 (F): N 120.127 120.127 120.055 0.072 RESID 32 (F): HA 4.353 4.353 4.051 0.302 RESID 32 (F): C 177.183 177.183 176.976 0.207 RESID 32 (F): CA 60.941 60.941 60.428 0.513 RESID 32 (F): CB 39.922 39.922 38.477 1.445 RESID 32 (F): H 7.767 7.767 7.703 0.064 RESID 33 (F): N 112.879 112.879 115.811 -2.932 RESID 33 (F): HA 4.251 4.251 4.149 0.102 RESID 33 (F): C 177.304 177.304 178.650 -1.346 RESID 33 (F): CA 61.179 61.179 59.628 1.551 RESID 33 (F): CB 38.580 38.580 38.183 0.397 RESID 33 (F): H 8.489 8.489 7.789 0.700 RESID 34 (S): N 115.870 115.870 115.443 0.427 RESID 34 (S): HA 5.119 5.119 4.427 0.692 RESID 34 (S): C 175.464 175.464 176.863 -1.399 RESID 34 (S): CA 61.268 61.268 61.243 0.025 RESID 34 (S): CB 62.915 62.915 62.996 -0.081 RESID 34 (S): H 7.997 7.997 8.406 -0.409 RESID 35 (T): N 110.934 110.934 114.871 -3.937 RESID 35 (T): HA 4.147 4.147 4.169 -0.022 RESID 35 (T): C 176.410 176.410 175.539 0.871 RESID 35 (T): CA 63.756 63.756 65.157 -1.401 RESID 35 (T): CB 68.802 68.802 68.929 -0.127 RESID 35 (T): H 7.188 7.188 7.856 -0.668 RESID 36 (V): N 111.644 111.644 114.359 -2.715 RESID 36 (V): HA 4.623 4.623 4.655 -0.032 RESID 36 (V): C 176.046 176.046 175.395 0.651 RESID 36 (V): CA 60.472 60.472 60.752 -0.280 RESID 36 (V): CB 32.425 32.425 32.693 -0.268 RESID 36 (V): H 7.665 7.665 7.671 -0.006 RESID 37 (G): N 109.343 109.343 108.372 0.971 RESID 37 (G): CA 45.269 45.269 45.510 -0.241 RESID 37 (G): H 7.640 7.640 7.314 0.326 RESID 38 (K): N 117.953 117.953 117.033 0.920 RESID 38 (K): HA 4.539 4.539 4.622 -0.083 RESID 38 (K): CA 55.724 55.724 55.346 0.378 RESID 38 (K): CB 32.875 32.875 35.265 -2.390 RESID 38 (K): H 8.246 8.246 8.087 0.159 RESID 39 (V): N 128.639 128.639 117.532 11.107 RESID 39 (V): HA 3.685 3.685 4.120 -0.435 RESID 39 (V): CA 62.816 62.816 60.785 2.031 RESID 39 (V): CB 32.992 32.992 35.509 -2.517 RESID 39 (V): H 9.126 9.126 8.082 1.044 RESID 40 (R): N 129.292 129.292 126.126 3.166 RESID 40 (R): HA 4.279 4.279 4.312 -0.033 RESID 40 (R): C 175.643 175.643 175.631 0.012 RESID 40 (R): CA 56.334 56.334 57.053 -0.719 RESID 40 (R): CB 31.660 31.660 31.373 0.287 RESID 40 (R): H 9.573 9.573 8.944 0.629 RESID 41 (D): N 116.255 116.255 115.563 0.692 RESID 41 (D): HA 4.840 4.840 4.840 -0.000 RESID 41 (D): C 173.674 173.674 173.694 -0.020 RESID 41 (D): CA 53.705 53.705 53.693 0.012 RESID 41 (D): CB 44.903 44.903 45.786 -0.883 RESID 41 (D): H 7.762 7.762 7.763 -0.001 RESID 42 (V): N 122.442 122.442 119.760 2.682 RESID 42 (V): HA 4.635 4.635 4.375 0.260 RESID 42 (V): C 174.714 174.714 175.379 -0.665 RESID 42 (V): CA 61.274 61.274 61.887 -0.613 RESID 42 (V): CB 34.832 34.832 33.108 1.724 RESID 42 (V): H 7.939 7.939 8.476 -0.537 RESID 43 (R): N 126.687 126.687 126.797 -0.110 RESID 43 (R): HA 4.765 4.765 4.655 0.110 RESID 43 (R): C 175.278 175.278 175.542 -0.264 RESID 43 (R): CA 54.378 54.378 54.340 0.038 RESID 43 (R): CB 32.434 32.434 29.894 2.540 RESID 43 (R): H 9.171 9.171 8.340 0.831 RESID 44 (M): N 123.092 123.092 123.291 -0.199 RESID 44 (M): HA 4.906 4.906 4.523 0.383 RESID 44 (M): C 176.360 176.360 175.763 0.597 RESID 44 (M): CA 53.152 53.152 55.731 -2.579 RESID 44 (M): CB 32.940 32.940 33.974 -1.034 RESID 44 (M): H 8.939 8.939 8.589 0.350 RESID 45 (I): N 124.146 124.146 129.005 -4.859 RESID 45 (I): HA 4.460 4.460 4.319 0.141 RESID 45 (I): C 175.961 175.961 174.968 0.993 RESID 45 (I): CA 59.947 59.947 60.372 -0.425 RESID 45 (I): CB 38.193 38.193 35.749 2.444 RESID 45 (I): H 8.319 8.319 8.892 -0.573 RESID 46 (S): N 121.541 121.541 122.876 -1.335 RESID 46 (S): HA 4.709 4.709 4.357 0.352 RESID 46 (S): C 174.061 174.061 174.393 -0.332 RESID 46 (S): CA 57.381 57.381 59.178 -1.797 RESID 46 (S): CB 64.273 64.273 62.567 1.706 RESID 46 (S): H 8.653 8.653 8.098 0.555 RESID 47 (D): N 123.132 123.132 122.463 0.669 RESID 47 (D): HA 4.658 4.658 4.211 0.447 RESID 47 (D): C 177.203 177.203 175.052 2.151 RESID 47 (D): CA 53.662 53.662 55.602 -1.940 RESID 47 (D): CB 41.920 41.920 41.168 0.752 RESID 47 (D): H 8.598 8.598 8.220 0.378 RESID 48 (R): N 122.881 122.881 118.363 4.518 RESID 48 (R): HA 4.207 4.207 4.382 -0.175 RESID 48 (R): C 177.090 177.090 176.497 0.593 RESID 48 (R): CA 57.206 57.206 55.763 1.443 RESID 48 (R): CB 29.775 29.775 32.580 -2.804 RESID 48 (R): H 8.648 8.648 8.283 0.365 RESID 49 (N): N 117.245 117.245 119.671 -2.426 RESID 49 (N): HA 4.746 4.746 4.494 0.252 RESID 49 (N): C 175.822 175.822 174.967 0.855 RESID 49 (N): CA 53.592 53.592 55.452 -1.860 RESID 49 (N): CB 38.910 38.910 38.121 0.789 RESID 49 (N): H 8.502 8.502 8.718 -0.216 RESID 50 (S): N 114.891 114.891 114.789 0.102 RESID 50 (S): HA 4.429 4.429 4.610 -0.181 RESID 50 (S): C 175.339 175.339 173.882 1.457 RESID 50 (S): CA 58.396 58.396 59.155 -0.759 RESID 50 (S): CB 63.681 63.681 64.334 -0.653 RESID 50 (S): H 8.158 8.158 8.085 0.073 RESID 51 (R): N 120.957 120.957 115.416 5.541 RESID 51 (R): HA 4.289 4.289 4.297 -0.008 RESID 51 (R): C 176.845 176.845 175.045 1.800 RESID 51 (R): CA 56.672 56.672 56.292 0.380 RESID 51 (R): CB 29.620 29.620 30.458 -0.838 RESID 51 (R): H 8.451 8.451 8.053 0.398 RESID 52 (R): N 119.405 119.405 118.902 0.503 RESID 52 (R): HA 4.420 4.420 4.054 0.366 RESID 52 (R): CA 55.765 55.765 56.803 -1.038 RESID 52 (R): CB 30.875 30.875 28.736 2.139 RESID 52 (R): H 8.159 8.159 8.270 -0.111 RESID 53 (S): N 116.328 116.328 117.083 -0.755 RESID 53 (S): HA 4.492 4.492 4.356 0.136 RESID 53 (S): CA 58.142 58.142 59.694 -1.552 RESID 53 (S): CB 63.447 63.447 63.441 0.006 RESID 53 (S): H 8.370 8.370 8.488 -0.118 RESID 54 (K): N 122.099 122.099 117.774 4.325 RESID 54 (K): HA 4.499 4.499 3.949 0.550 RESID 54 (K): CA 55.563 55.563 57.943 -2.380 RESID 54 (K): CB 33.079 33.079 30.733 2.346 RESID 54 (K): H 8.374 8.374 7.446 0.928 RESID 55 (G): N 109.513 109.513 105.429 4.084 RESID 55 (G): C 172.962 172.962 172.459 0.503 RESID 55 (G): CA 45.894 45.894 44.403 1.491 RESID 55 (G): H 8.592 8.592 7.984 0.608 RESID 56 (I): N 114.180 114.180 117.145 -2.965 RESID 56 (I): HA 5.012 5.012 5.395 -0.383 RESID 56 (I): C 175.172 175.172 173.494 1.678 RESID 56 (I): CA 58.731 58.731 59.330 -0.599 RESID 56 (I): CB 42.162 42.162 41.126 1.036 RESID 56 (I): H 7.618 7.618 7.720 -0.102 RESID 57 (A): N 121.556 121.556 126.892 -5.336 RESID 57 (A): HA 5.120 5.120 5.142 -0.022 RESID 57 (A): C 175.094 175.094 174.988 0.106 RESID 57 (A): CA 50.699 50.699 51.573 -0.874 RESID 57 (A): CB 24.170 24.170 23.166 1.004 RESID 57 (A): H 8.308 8.308 9.027 -0.719 RESID 58 (Y): N 118.387 118.387 121.101 -2.714 RESID 58 (Y): HA 5.481 5.481 5.240 0.241 RESID 58 (Y): C 175.537 175.537 175.274 0.263 RESID 58 (Y): CA 56.514 56.514 57.103 -0.589 RESID 58 (Y): CB 40.607 40.607 39.230 1.377 RESID 58 (Y): H 8.971 8.971 8.472 0.499 RESID 59 (V): N 122.978 122.978 123.441 -0.463 RESID 59 (V): HA 4.376 4.376 4.444 -0.068 RESID 59 (V): C 172.631 172.631 174.939 -2.308 RESID 59 (V): CA 61.217 61.217 61.374 -0.157 RESID 59 (V): CB 33.575 33.575 33.221 0.354 RESID 59 (V): H 8.828 8.828 8.276 0.552 RESID 60 (E): N 128.557 128.557 129.578 -1.021 RESID 60 (E): HA 4.851 4.851 4.607 0.244 RESID 60 (E): C 176.210 176.210 174.807 1.403 RESID 60 (E): CA 53.842 53.842 55.220 -1.378 RESID 60 (E): CB 33.103 33.103 32.268 0.835 RESID 60 (E): H 8.774 8.774 8.819 -0.045 RESID 61 (F): N 126.659 126.659 124.634 2.025 RESID 61 (F): HA 4.916 4.916 4.688 0.228 RESID 61 (F): C 176.011 176.011 175.882 0.129 RESID 61 (F): CA 58.586 58.586 57.519 1.067 RESID 61 (F): CB 41.038 41.038 41.858 -0.820 RESID 61 (F): H 9.340 9.340 8.836 0.504 RESID 62 (V): N 118.280 118.280 120.501 -2.221 RESID 62 (V): HA 3.743 3.743 3.904 -0.161 RESID 62 (V): C 176.097 176.097 174.837 1.260 RESID 62 (V): CA 65.785 65.785 63.753 2.032 RESID 62 (V): CB 32.811 32.811 32.016 0.795 RESID 62 (V): H 8.184 8.184 7.679 0.505 RESID 63 (D): N 118.269 118.269 117.029 1.240 RESID 63 (D): HA 5.192 5.192 4.759 0.433 RESID 63 (D): C 176.648 176.648 175.690 0.958 RESID 63 (D): CA 52.639 52.639 52.873 -0.234 RESID 63 (D): CB 44.569 44.569 44.269 0.300 RESID 63 (D): H 8.708 8.708 7.576 1.132 RESID 64 (V): N 121.961 121.961 118.786 3.175 RESID 64 (V): HA 3.811 3.811 4.089 -0.278 RESID 64 (V): C 178.439 178.439 177.125 1.314 RESID 64 (V): CA 64.819 64.819 63.555 1.264 RESID 64 (V): CB 32.050 32.050 32.509 -0.459 RESID 64 (V): H 8.609 8.609 8.284 0.325 RESID 65 (S): N 115.305 115.305 115.968 -0.663 RESID 65 (S): HA 4.143 4.143 4.197 -0.054 RESID 65 (S): C 176.285 176.285 175.377 0.908 RESID 65 (S): CA 60.158 60.158 60.108 0.050 RESID 65 (S): CB 62.066 62.066 62.839 -0.773 RESID 65 (S): H 8.492 8.492 8.157 0.335 RESID 66 (S): N 116.053 116.053 115.843 0.210 RESID 66 (S): HA 4.024 4.024 4.394 -0.370 RESID 66 (S): C 174.528 174.528 174.866 -0.338 RESID 66 (S): CA 60.749 60.749 59.719 1.030 RESID 66 (S): CB 63.063 63.063 62.863 0.200 RESID 66 (S): H 7.414 7.414 7.859 -0.445 RESID 67 (V): N 119.830 119.830 123.292 -3.462 RESID 67 (V): HA 3.320 3.320 3.609 -0.289 RESID 67 (V): CA 69.038 69.038 68.114 0.924 RESID 67 (V): CB 29.198 29.198 29.386 -0.188 RESID 67 (V): H 7.611 7.611 7.259 0.352 RESID 68 (P): HA 4.265 4.265 4.252 0.013 RESID 68 (P): C 180.457 180.457 178.258 2.199 RESID 68 (P): CA 65.072 65.072 65.329 -0.257 RESID 68 (P): CB 30.738 30.738 31.326 -0.588 RESID 69 (L): N 115.334 115.334 121.181 -5.847 RESID 69 (L): HA 4.099 4.099 4.003 0.096 RESID 69 (L): C 179.450 179.450 178.556 0.894 RESID 69 (L): CA 56.442 56.442 57.382 -0.940 RESID 69 (L): CB 41.122 41.122 41.437 -0.315 RESID 69 (L): H 6.284 6.284 6.995 -0.711 RESID 70 (A): N 122.703 122.703 120.543 2.160 RESID 70 (A): HA 4.175 4.175 4.006 0.169 RESID 70 (A): C 180.611 180.611 180.258 0.353 RESID 70 (A): CA 54.895 54.895 54.894 0.001 RESID 70 (A): CB 19.544 19.544 18.175 1.369 RESID 70 (A): H 8.342 8.342 7.388 0.954 RESID 71 (I): N 118.692 118.692 118.889 -0.197 RESID 71 (I): HA 4.265 4.265 3.672 0.593 RESID 71 (I): C 179.971 179.971 178.136 1.835 RESID 71 (I): CA 65.117 65.117 64.830 0.287 RESID 71 (I): CB 38.600 38.600 37.734 0.866 RESID 71 (I): H 8.255 8.255 7.497 0.758 RESID 72 (G): N 106.417 106.417 104.778 1.639 RESID 72 (G): C 174.590 174.590 175.091 -0.501 RESID 72 (G): CA 45.891 45.891 46.189 -0.298 RESID 72 (G): H 7.635 7.635 7.857 -0.222 RESID 73 (L): N 120.383 120.383 119.526 0.857 RESID 73 (L): HA 4.411 4.411 4.630 -0.219 RESID 73 (L): C 176.338 176.338 178.048 -1.710 RESID 73 (L): CA 54.949 54.949 54.169 0.780 RESID 73 (L): CB 40.593 40.593 42.072 -1.479 RESID 73 (L): H 7.767 7.767 7.428 0.339 RESID 74 (T): N 115.157 115.157 116.600 -1.443 RESID 74 (T): HA 4.060 4.060 4.188 -0.128 RESID 74 (T): C 175.656 175.656 176.172 -0.516 RESID 74 (T): CA 66.177 66.177 66.421 -0.244 RESID 74 (T): CB 69.821 69.821 68.688 1.133 RESID 74 (T): H 7.731 7.731 7.702 0.029 RESID 75 (G): N 117.587 117.587 106.417 11.170 RESID 75 (G): CA 44.625 44.625 44.197 0.428 RESID 75 (G): H 9.519 9.519 8.342 1.177 RESID 76 (Q): N 120.027 120.027 120.292 -0.265 RESID 76 (Q): HA 4.314 4.314 4.397 -0.083 RESID 76 (Q): C 175.015 175.015 174.616 0.399 RESID 76 (Q): CA 55.819 55.819 55.820 -0.001 RESID 76 (Q): CB 28.220 28.220 30.082 -1.862 RESID 76 (Q): H 8.319 8.319 7.954 0.365 RESID 77 (R): N 118.759 118.759 115.950 2.809 RESID 77 (R): HA 4.131 4.131 4.489 -0.358 RESID 77 (R): C 176.209 176.209 175.074 1.135 RESID 77 (R): CA 56.091 56.091 55.113 0.978 RESID 77 (R): CB 31.364 31.364 32.299 -0.935 RESID 77 (R): H 8.544 8.544 8.284 0.260 RESID 78 (V): N 123.886 123.886 124.587 -0.701 RESID 78 (V): HA 3.835 3.835 3.873 -0.038 RESID 78 (V): C 176.570 176.570 175.787 0.783 RESID 78 (V): CA 61.470 61.470 62.074 -0.604 RESID 78 (V): CB 32.202 32.202 30.506 1.696 RESID 78 (V): H 8.015 8.015 8.502 -0.487 RESID 79 (L): N 129.331 129.331 128.125 1.206 RESID 79 (L): HA 3.832 3.832 3.940 -0.108 RESID 79 (L): CA 55.773 55.773 55.333 0.440 RESID 79 (L): CB 39.541 39.541 39.963 -0.422 RESID 79 (L): H 9.570 9.570 8.438 1.132 RESID 80 (G): N 100.301 100.301 102.667 -2.366 RESID 80 (G): CA 45.229 45.229 44.750 0.479 RESID 80 (G): H 8.316 8.316 8.065 0.251 RESID 81 (V): N 122.763 122.763 122.126 0.637 RESID 81 (V): HA 4.637 4.637 4.486 0.151 RESID 81 (V): CA 59.355 59.355 58.209 1.146 RESID 81 (V): CB 34.897 34.897 31.183 3.714 RESID 81 (V): H 7.632 7.632 7.698 -0.066 RESID 82 (P): HA 4.332 4.332 4.651 -0.319 RESID 82 (P): C 175.005 175.005 175.853 -0.848 RESID 82 (P): CA 62.503 62.503 61.965 0.538 RESID 82 (P): CB 31.280 31.280 32.903 -1.623 RESID 83 (I): N 126.022 126.022 116.895 9.127 RESID 83 (I): HA 4.626 4.626 4.398 0.228 RESID 83 (I): C 175.679 175.679 174.025 1.654 RESID 83 (I): CA 60.969 60.969 58.937 2.032 RESID 83 (I): CB 40.913 40.913 41.520 -0.607 RESID 83 (I): H 8.391 8.391 7.530 0.861 RESID 84 (I): N 125.284 125.284 125.836 -0.552 RESID 84 (I): HA 4.433 4.433 4.311 0.122 RESID 84 (I): C 174.418 174.418 177.511 -3.093 RESID 84 (I): CA 61.313 61.313 59.388 1.925 RESID 84 (I): CB 39.900 39.900 37.190 2.710 RESID 84 (I): H 7.842 7.842 8.658 -0.816 RESID 85 (V): N 128.143 128.143 126.947 1.196 RESID 85 (V): HA 3.617 3.617 3.660 -0.043 RESID 85 (V): CA 64.887 64.887 65.329 -0.442 RESID 85 (V): CB 34.069 34.069 31.964 2.105 RESID 85 (V): H 8.400 8.400 8.743 -0.343 RESID 86 (Q): N 122.965 122.965 117.363 5.602 RESID 86 (Q): HA 4.903 4.903 4.159 0.744 RESID 86 (Q): C 175.590 175.590 176.277 -0.687 RESID 86 (Q): CA 60.756 60.756 57.306 3.450 RESID 86 (Q): CB 34.013 34.013 28.927 5.086 RESID 86 (Q): H 9.242 9.242 7.948 1.294 RESID 87 (A): N 123.174 123.174 120.155 3.019 RESID 87 (A): HA 4.356 4.356 4.099 0.257 RESID 87 (A): C 178.095 178.095 176.472 1.623 RESID 87 (A): CA 52.825 52.825 52.361 0.464 RESID 87 (A): CB 18.534 18.534 17.869 0.665 RESID 87 (A): H 8.907 8.907 8.145 0.762 RESID 88 (S): N 114.952 114.952 112.530 2.422 RESID 88 (S): HA 4.294 4.294 4.282 0.012 RESID 88 (S): C 175.470 175.470 174.572 0.898 RESID 88 (S): CA 59.617 59.617 59.818 -0.201 RESID 88 (S): CB 63.409 63.409 62.518 0.891 RESID 88 (S): H 8.343 8.343 8.472 -0.129 RESID 89 (Q): N 121.151 121.151 119.289 1.862 RESID 89 (Q): HA 4.313 4.313 3.985 0.328 RESID 89 (Q): C 175.838 175.838 175.286 0.552 RESID 89 (Q): CA 55.286 55.286 57.555 -2.269 RESID 89 (Q): CB 29.333 29.333 28.489 0.844 RESID 89 (Q): H 8.348 8.348 8.574 -0.226 RESID 90 (A): N 124.942 124.942 121.693 3.249 RESID 90 (A): HA 4.203 4.203 4.466 -0.263 RESID 90 (A): C 178.381 178.381 176.643 1.738 RESID 90 (A): CA 52.762 52.762 51.990 0.772 RESID 90 (A): CB 19.071 19.071 19.660 -0.589 RESID 90 (A): H 8.245 8.245 8.426 -0.181 RESID 91 (E): N 119.604 119.604 116.979 2.625 RESID 91 (E): HA 4.153 4.153 3.994 0.159 RESID 91 (E): C 176.986 176.986 175.483 1.503 RESID 91 (E): CA 56.535 56.535 57.750 -1.215 RESID 91 (E): CB 30.029 30.029 28.391 1.638 RESID 91 (E): H 8.414 8.414 8.799 -0.385 RESID 92 (K): N 121.284 121.284 119.294 1.990 RESID 92 (K): HA 4.290 4.290 4.361 -0.071 RESID 92 (K): C 176.699 176.699 176.084 0.615 RESID 92 (K): CA 56.042 56.042 55.968 0.074 RESID 92 (K): CB 32.705 32.705 32.990 -0.285 RESID 92 (K): H 8.212 8.212 8.222 -0.010 RESID 93 (N): N 119.221 119.221 119.499 -0.278 RESID 93 (N): HA 4.700 4.700 4.535 0.165 RESID 93 (N): C 174.424 174.424 174.451 -0.027 RESID 93 (N): CA 53.110 53.110 53.657 -0.547 RESID 93 (N): CB 38.726 38.726 37.642 1.084 RESID 93 (N): H 8.370 8.370 8.338 0.032 N HA C CA CB H RESID 3 (M): ----- 0.002 -0.523 -0.364 -0.251 ----- RESID 4 (N): 1.416 0.205 1.262 -1.176 -0.094 0.032 RESID 5 (L): 1.520 -0.095 2.514 -0.078 -1.037 -0.398 RESID 6 (T): 2.312 -0.183 ----- 1.615 -1.996 0.922 RESID 7 (P): ----- -0.161 ----- 0.881 -0.121 ----- RESID 8 (E): -0.775 -0.390 ----- 2.421 -1.260 1.016 RESID 9 (E): 0.676 0.005 1.491 -0.709 1.004 -0.277 RESID 10 (R): 4.047 -0.236 3.453 0.864 -0.365 0.077 RESID 11 (D): 4.945 -0.286 1.450 1.129 -1.707 0.913 RESID 12 (A): -2.771 0.068 -1.658 -0.582 -0.206 -0.364 RESID 13 (R): -2.659 0.396 -2.127 -2.431 0.471 -0.390 RESID 14 (T): 2.551 1.172 0.728 -2.919 0.283 0.156 RESID 15 (V): -2.897 0.528 -0.550 -2.014 0.815 0.271 RESID 16 (F): -6.536 0.333 -0.774 0.111 3.809 0.501 RESID 17 (C): -5.681 1.176 -0.517 -2.463 1.735 -0.121 RESID 18 (M): -5.045 0.423 -1.040 -1.265 -0.616 0.154 RESID 19 (Q): -4.062 -0.734 -1.298 2.703 -2.115 0.298 RESID 20 (L): -4.550 -0.082 0.973 -1.783 0.571 0.337 RESID 21 (A): 3.243 -0.191 1.160 0.110 -0.540 0.981 RESID 22 (A): -0.964 -0.118 2.259 1.228 0.361 -0.166 RESID 23 (R): -4.199 -0.128 0.173 -0.253 -0.987 0.508 RESID 24 (I): -1.896 -0.000 -1.827 -0.774 -0.544 -0.297 RESID 25 (R): -1.298 0.462 ----- -2.263 0.993 0.549 RESID 26 (P): ----- -0.219 ----- 1.117 -0.644 ----- RESID 27 (R): -4.161 0.095 0.667 -1.021 -0.324 -0.103 RESID 28 (D): -2.946 0.032 1.993 0.202 1.169 -0.009 RESID 29 (L): 0.315 0.135 -0.323 -0.454 0.337 -0.332 RESID 30 (E): 2.264 -0.536 1.128 1.549 -0.265 0.540 RESID 31 (E): -2.287 0.013 0.697 -0.081 0.150 0.148 RESID 32 (F): 0.072 0.302 0.207 0.513 1.445 0.064 RESID 33 (F): -2.932 0.102 -1.346 1.551 0.397 0.700 RESID 34 (S): 0.427 0.692 -1.399 0.025 -0.081 -0.409 RESID 35 (T): -3.937 -0.022 0.871 -1.401 -0.127 -0.668 RESID 36 (V): -2.715 -0.032 0.651 -0.280 -0.268 -0.006 RESID 37 (G): 0.971 ----- ----- -0.241 ----- 0.326 RESID 38 (K): 0.920 -0.083 ----- 0.378 -2.390 0.159 RESID 39 (V): 11.107 -0.435 ----- 2.031 -2.517 1.044 RESID 40 (R): 3.166 -0.033 0.012 -0.719 0.287 0.629 RESID 41 (D): 0.692 -0.000 -0.020 0.012 -0.883 -0.001 RESID 42 (V): 2.682 0.260 -0.665 -0.613 1.724 -0.537 RESID 43 (R): -0.110 0.110 -0.264 0.038 2.540 0.831 RESID 44 (M): -0.199 0.383 0.597 -2.579 -1.034 0.350 RESID 45 (I): -4.859 0.141 0.993 -0.425 2.444 -0.573 RESID 46 (S): -1.335 0.352 -0.332 -1.797 1.706 0.555 RESID 47 (D): 0.669 0.447 2.151 -1.940 0.752 0.378 RESID 48 (R): 4.518 -0.175 0.593 1.443 -2.804 0.365 RESID 49 (N): -2.426 0.252 0.855 -1.860 0.789 -0.216 RESID 50 (S): 0.102 -0.181 1.457 -0.759 -0.653 0.073 RESID 51 (R): 5.541 -0.008 1.800 0.380 -0.838 0.398 RESID 52 (R): 0.503 0.366 ----- -1.038 2.139 -0.111 RESID 53 (S): -0.755 0.136 ----- -1.552 0.006 -0.118 RESID 54 (K): 4.325 0.550 ----- -2.380 2.346 0.928 RESID 55 (G): 4.084 ----- 0.503 1.491 ----- 0.608 RESID 56 (I): -2.965 -0.383 1.678 -0.599 1.036 -0.102 RESID 57 (A): -5.336 -0.022 0.106 -0.874 1.004 -0.719 RESID 58 (Y): -2.714 0.241 0.263 -0.589 1.377 0.499 RESID 59 (V): -0.463 -0.068 -2.308 -0.157 0.354 0.552 RESID 60 (E): -1.021 0.244 1.403 -1.378 0.835 -0.045 RESID 61 (F): 2.025 0.228 0.129 1.067 -0.820 0.504 RESID 62 (V): -2.221 -0.161 1.260 2.032 0.795 0.505 RESID 63 (D): 1.240 0.433 0.958 -0.234 0.300 1.132 RESID 64 (V): 3.175 -0.278 1.314 1.264 -0.459 0.325 RESID 65 (S): -0.663 -0.054 0.908 0.050 -0.773 0.335 RESID 66 (S): 0.210 -0.370 -0.338 1.030 0.200 -0.445 RESID 67 (V): -3.462 -0.289 ----- 0.924 -0.188 0.352 RESID 68 (P): ----- 0.013 2.199 -0.257 -0.588 ----- RESID 69 (L): -5.847 0.096 0.894 -0.940 -0.315 -0.711 RESID 70 (A): 2.160 0.169 0.353 0.001 1.369 0.954 RESID 71 (I): -0.197 0.593 1.835 0.287 0.866 0.758 RESID 72 (G): 1.639 ----- -0.501 -0.298 ----- -0.222 RESID 73 (L): 0.857 -0.219 -1.710 0.780 -1.479 0.339 RESID 74 (T): -1.443 -0.128 -0.516 -0.244 1.133 0.029 RESID 75 (G): 11.170 ----- ----- 0.428 ----- 1.177 RESID 76 (Q): -0.265 -0.083 0.399 -0.001 -1.862 0.365 RESID 77 (R): 2.809 -0.358 1.135 0.978 -0.935 0.260 RESID 78 (V): -0.701 -0.038 0.783 -0.604 1.696 -0.487 RESID 79 (L): 1.206 -0.108 ----- 0.440 -0.422 1.132 RESID 80 (G): -2.366 ----- ----- 0.479 ----- 0.251 RESID 81 (V): 0.637 0.151 ----- 1.146 3.714 -0.066 RESID 82 (P): ----- -0.319 -0.848 0.538 -1.623 ----- RESID 83 (I): 9.127 0.228 1.654 2.032 -0.607 0.861 RESID 84 (I): -0.552 0.122 -3.093 1.925 2.710 -0.816 RESID 85 (V): 1.196 -0.043 ----- -0.442 2.105 -0.343 RESID 86 (Q): 5.602 0.744 -0.687 3.450 5.086 1.294 RESID 87 (A): 3.019 0.257 1.623 0.464 0.665 0.762 RESID 88 (S): 2.422 0.012 0.898 -0.201 0.891 -0.129 RESID 89 (Q): 1.862 0.328 0.552 -2.269 0.844 -0.226 RESID 90 (A): 3.249 -0.263 1.738 0.772 -0.589 -0.181 RESID 91 (E): 2.625 0.159 1.503 -1.215 1.638 -0.385 RESID 92 (K): 1.990 -0.071 0.615 0.074 -0.285 -0.010 RESID 93 (N): -0.278 0.165 -0.027 -0.547 1.084 0.032 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 86 Average Difference: -0.219 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 87 Average Difference: -0.071 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 75 Average Difference: -0.412 +/- 1.231 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 92 Average Difference: 0.078 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 87 Average Difference: -0.275 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 86 Average Difference: -0.201 +/- 0.502 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.117 0.576 RESID 2 (H): C 175.244 175.244 174.576 0.668 RESID 2 (H): CA 55.849 55.849 55.974 -0.125 RESID 2 (H): CB 30.165 30.165 28.121 2.044 RESID 3 (M): HA 4.464 4.464 4.351 0.113 RESID 3 (M): C 175.896 175.896 176.078 -0.182 RESID 3 (M): CA 55.188 55.188 55.843 -0.655 RESID 3 (M): CB 32.736 32.736 31.362 1.374 RESID 4 (N): N 120.610 120.610 117.204 3.406 RESID 4 (N): HA 4.752 4.752 4.443 0.309 RESID 4 (N): C 175.033 175.033 174.582 0.451 RESID 4 (N): CA 52.728 52.728 53.532 -0.804 RESID 4 (N): CB 38.604 38.604 36.737 1.867 RESID 4 (N): H 8.564 8.564 8.532 0.032 RESID 5 (L): N 122.314 122.314 121.548 0.766 RESID 5 (L): HA 4.610 4.610 4.168 0.442 RESID 5 (L): C 178.178 178.178 178.121 0.057 RESID 5 (L): CA 54.305 54.305 55.117 -0.812 RESID 5 (L): CB 43.343 43.343 40.915 2.428 RESID 5 (L): H 8.046 8.046 8.274 -0.228 RESID 6 (T): N 115.483 115.483 122.659 -7.176 RESID 6 (T): HA 4.626 4.626 4.479 0.147 RESID 6 (T): CA 60.039 60.039 60.407 -0.367 RESID 6 (T): CB 68.119 68.119 70.353 -2.234 RESID 6 (T): H 8.948 8.948 8.527 0.421 RESID 7 (P): HA 4.143 4.143 4.409 -0.266 RESID 7 (P): CA 65.573 65.573 64.711 0.862 RESID 7 (P): CB 31.640 31.640 31.948 -0.308 RESID 8 (E): N 116.691 116.691 118.946 -2.255 RESID 8 (E): HA 4.111 4.111 4.184 -0.073 RESID 8 (E): CA 59.572 59.572 59.384 0.188 RESID 8 (E): CB 28.889 28.889 29.602 -0.713 RESID 8 (E): H 8.753 8.753 8.273 0.480 RESID 9 (E): N 121.235 121.235 120.103 1.132 RESID 9 (E): HA 4.041 4.041 3.957 0.084 RESID 9 (E): C 180.194 180.194 178.577 1.617 RESID 9 (E): CA 58.527 58.527 59.377 -0.850 RESID 9 (E): CB 30.566 30.566 29.592 0.974 RESID 9 (E): H 7.823 7.823 7.706 0.117 RESID 10 (R): N 120.373 120.373 117.021 3.352 RESID 10 (R): HA 3.887 3.887 4.018 -0.131 RESID 10 (R): C 180.714 180.714 178.000 2.714 RESID 10 (R): CA 59.785 59.785 59.213 0.572 RESID 10 (R): CB 29.871 29.871 30.049 -0.177 RESID 10 (R): H 8.363 8.363 7.687 0.676 RESID 11 (D): N 123.103 123.103 118.142 4.961 RESID 11 (D): HA 4.314 4.314 4.747 -0.433 RESID 11 (D): C 179.081 179.081 176.855 2.226 RESID 11 (D): CA 57.683 57.683 54.951 2.732 RESID 11 (D): CB 40.022 40.022 41.561 -1.539 RESID 11 (D): H 8.709 8.709 7.883 0.826 RESID 12 (A): N 119.926 119.926 122.039 -2.113 RESID 12 (A): HA 4.243 4.243 4.244 -0.001 RESID 12 (A): C 177.593 177.593 177.650 -0.057 RESID 12 (A): CA 53.808 53.808 54.061 -0.253 RESID 12 (A): CB 18.341 18.341 20.059 -1.718 RESID 12 (A): H 7.615 7.615 7.972 -0.357 RESID 13 (R): N 113.504 113.504 113.335 0.169 RESID 13 (R): HA 4.427 4.427 4.037 0.390 RESID 13 (R): C 174.905 174.905 175.280 -0.375 RESID 13 (R): CA 55.588 55.588 57.647 -2.059 RESID 13 (R): CB 30.789 30.789 28.365 2.424 RESID 13 (R): H 7.204 7.204 8.278 -1.074 RESID 14 (T): N 117.103 117.103 112.513 4.590 RESID 14 (T): HA 5.589 5.589 5.301 0.288 RESID 14 (T): C 174.610 174.610 175.071 -0.461 RESID 14 (T): CA 61.993 61.993 61.036 0.957 RESID 14 (T): CB 70.185 70.185 71.849 -1.664 RESID 14 (T): H 7.685 7.685 7.691 -0.006 RESID 15 (V): N 117.127 117.127 119.196 -2.069 RESID 15 (V): HA 5.080 5.080 4.760 0.320 RESID 15 (V): C 173.786 173.786 173.830 -0.044 RESID 15 (V): CA 58.585 58.585 59.090 -0.506 RESID 15 (V): CB 33.823 33.823 33.769 0.054 RESID 15 (V): H 9.154 9.154 8.897 0.257 RESID 16 (F): N 122.697 122.697 121.198 1.499 RESID 16 (F): HA 5.183 5.183 5.009 0.174 RESID 16 (F): C 174.520 174.520 173.920 0.600 RESID 16 (F): CA 54.981 54.981 56.169 -1.188 RESID 16 (F): CB 42.266 42.266 41.631 0.635 RESID 16 (F): H 9.359 9.359 8.477 0.882 RESID 17 (C): N 122.356 122.356 126.269 -3.913 RESID 17 (C): HA 5.567 5.567 4.581 0.986 RESID 17 (C): C 173.018 173.018 173.165 -0.147 RESID 17 (C): CA 55.708 55.708 57.607 -1.899 RESID 17 (C): CB 30.776 30.776 31.010 -0.234 RESID 17 (C): H 8.931 8.931 8.939 -0.008 RESID 18 (M): N 117.884 117.884 123.889 -6.005 RESID 18 (M): HA 4.846 4.846 4.513 0.333 RESID 18 (M): C 173.706 173.706 175.154 -1.448 RESID 18 (M): CA 53.623 53.623 55.866 -2.243 RESID 18 (M): CB 31.772 31.772 33.487 -1.716 RESID 18 (M): H 8.818 8.818 8.686 0.132 RESID 19 (Q): N 115.022 115.022 120.181 -5.159 RESID 19 (Q): HA 3.698 3.698 4.412 -0.714 RESID 19 (Q): C 173.403 173.403 173.880 -0.477 RESID 19 (Q): CA 57.009 57.009 54.493 2.516 RESID 19 (Q): CB 27.922 27.922 29.551 -1.629 RESID 19 (Q): H 8.463 8.463 7.762 0.701 RESID 20 (L): N 116.032 116.032 121.715 -5.683 RESID 20 (L): HA 4.254 4.254 4.160 0.094 RESID 20 (L): C 177.827 177.827 177.124 0.703 RESID 20 (L): CA 52.595 52.595 55.081 -2.486 RESID 20 (L): CB 43.258 43.258 42.538 0.720 RESID 20 (L): H 7.685 7.685 7.293 0.392 RESID 21 (A): N 125.644 125.644 126.069 -0.425 RESID 21 (A): HA 4.145 4.145 4.142 0.003 RESID 21 (A): C 178.868 178.868 177.468 1.400 RESID 21 (A): CA 51.661 51.661 52.575 -0.914 RESID 21 (A): CB 19.354 19.354 19.745 -0.391 RESID 21 (A): H 9.473 9.473 8.296 1.177 RESID 22 (A): N 124.495 124.495 121.783 2.712 RESID 22 (A): HA 4.109 4.109 4.273 -0.164 RESID 22 (A): C 179.705 179.705 177.806 1.899 RESID 22 (A): CA 54.560 54.560 52.998 1.562 RESID 22 (A): CB 18.358 18.358 18.912 -0.554 RESID 22 (A): H 8.583 8.583 8.354 0.229 RESID 23 (R): N 111.716 111.716 119.382 -7.666 RESID 23 (R): HA 4.368 4.368 4.548 -0.180 RESID 23 (R): C 176.243 176.243 174.260 1.983 RESID 23 (R): CA 55.136 55.136 55.769 -0.633 RESID 23 (R): CB 29.161 29.161 29.052 0.109 RESID 23 (R): H 7.905 7.905 8.014 -0.109 RESID 24 (I): N 121.734 121.734 120.519 1.215 RESID 24 (I): HA 3.892 3.892 4.307 -0.415 RESID 24 (I): C 173.297 173.297 175.094 -1.797 RESID 24 (I): CA 61.336 61.336 60.081 1.255 RESID 24 (I): CB 38.751 38.751 40.127 -1.376 RESID 24 (I): H 7.270 7.270 8.342 -1.072 RESID 25 (R): N 125.810 125.810 125.229 0.581 RESID 25 (R): HA 4.955 4.955 4.818 0.137 RESID 25 (R): CA 52.417 52.417 53.114 -0.697 RESID 25 (R): CB 30.964 30.964 30.821 0.143 RESID 25 (R): H 8.994 8.994 8.372 0.622 RESID 26 (P): HA 4.060 4.060 4.219 -0.159 RESID 26 (P): CA 66.672 66.672 65.627 1.045 RESID 26 (P): CB 31.460 31.460 32.258 -0.798 RESID 27 (R): N 114.118 114.118 118.363 -4.245 RESID 27 (R): HA 4.240 4.240 4.091 0.149 RESID 27 (R): C 178.376 178.376 177.767 0.609 RESID 27 (R): CA 58.115 58.115 59.420 -1.305 RESID 27 (R): CB 29.541 29.541 29.927 -0.386 RESID 27 (R): H 8.362 8.362 8.654 -0.292 RESID 28 (D): N 116.954 116.954 119.876 -2.922 RESID 28 (D): HA 4.461 4.461 4.451 0.010 RESID 28 (D): C 180.328 180.328 177.343 2.985 RESID 28 (D): CA 57.527 57.527 56.604 0.923 RESID 28 (D): CB 41.564 41.564 40.646 0.918 RESID 28 (D): H 7.688 7.688 7.721 -0.033 RESID 29 (L): N 117.931 117.931 119.135 -1.204 RESID 29 (L): HA 4.317 4.317 4.095 0.222 RESID 29 (L): C 178.541 178.541 178.325 0.216 RESID 29 (L): CA 56.849 56.849 56.364 0.485 RESID 29 (L): CB 41.772 41.772 41.567 0.205 RESID 29 (L): H 7.173 7.173 7.640 -0.467 RESID 30 (E): N 121.321 121.321 120.418 0.903 RESID 30 (E): HA 3.788 3.788 4.090 -0.302 RESID 30 (E): C 179.497 179.497 178.709 0.788 RESID 30 (E): CA 60.299 60.299 59.886 0.413 RESID 30 (E): CB 29.672 29.672 29.323 0.349 RESID 30 (E): H 8.632 8.632 8.142 0.490 RESID 31 (E): N 118.162 118.162 119.113 -0.951 RESID 31 (E): HA 4.067 4.067 4.242 -0.175 RESID 31 (E): C 179.635 179.635 178.778 0.857 RESID 31 (E): CA 59.357 59.357 58.763 0.594 RESID 31 (E): CB 29.496 29.496 29.484 0.012 RESID 31 (E): H 8.405 8.405 8.586 -0.181 RESID 32 (F): N 120.127 120.127 121.787 -1.660 RESID 32 (F): HA 4.353 4.353 4.187 0.166 RESID 32 (F): C 177.183 177.183 177.536 -0.353 RESID 32 (F): CA 60.941 60.941 60.280 0.661 RESID 32 (F): CB 39.922 39.922 38.669 1.252 RESID 32 (F): H 7.767 7.767 7.280 0.487 RESID 33 (F): N 112.879 112.879 117.105 -4.226 RESID 33 (F): HA 4.251 4.251 3.965 0.286 RESID 33 (F): C 177.304 177.304 178.019 -0.715 RESID 33 (F): CA 61.179 61.179 59.326 1.853 RESID 33 (F): CB 38.580 38.580 37.897 0.683 RESID 33 (F): H 8.489 8.489 7.895 0.594 RESID 34 (S): N 115.870 115.870 114.507 1.363 RESID 34 (S): HA 5.119 5.119 4.483 0.636 RESID 34 (S): C 175.464 175.464 176.806 -1.342 RESID 34 (S): CA 61.268 61.268 60.629 0.639 RESID 34 (S): CB 62.915 62.915 62.234 0.681 RESID 34 (S): H 7.997 7.997 8.392 -0.395 RESID 35 (T): N 110.934 110.934 118.028 -7.094 RESID 35 (T): HA 4.147 4.147 4.154 -0.007 RESID 35 (T): C 176.410 176.410 175.052 1.358 RESID 35 (T): CA 63.756 63.756 64.945 -1.189 RESID 35 (T): CB 68.802 68.802 69.067 -0.265 RESID 35 (T): H 7.188 7.188 7.976 -0.788 RESID 36 (V): N 111.644 111.644 114.283 -2.639 RESID 36 (V): HA 4.623 4.623 4.741 -0.118 RESID 36 (V): C 176.046 176.046 174.358 1.688 RESID 36 (V): CA 60.472 60.472 60.391 0.081 RESID 36 (V): CB 32.425 32.425 32.194 0.230 RESID 36 (V): H 7.665 7.665 7.640 0.025 RESID 37 (G): N 109.343 109.343 110.504 -1.161 RESID 37 (G): CA 45.269 45.269 45.694 -0.425 RESID 37 (G): H 7.640 7.640 7.621 0.019 RESID 38 (K): N 117.953 117.953 118.565 -0.612 RESID 38 (K): HA 4.539 4.539 4.459 0.080 RESID 38 (K): CA 55.724 55.724 54.768 0.956 RESID 38 (K): CB 32.875 32.875 35.318 -2.443 RESID 38 (K): H 8.246 8.246 7.455 0.791 RESID 39 (V): N 128.639 128.639 119.960 8.679 RESID 39 (V): HA 3.685 3.685 3.788 -0.103 RESID 39 (V): CA 62.816 62.816 61.825 0.991 RESID 39 (V): CB 32.992 32.992 33.539 -0.547 RESID 39 (V): H 9.126 9.126 8.256 0.870 RESID 40 (R): N 129.292 129.292 122.736 6.556 RESID 40 (R): HA 4.279 4.279 4.537 -0.258 RESID 40 (R): C 175.643 175.643 175.546 0.097 RESID 40 (R): CA 56.334 56.334 56.195 0.139 RESID 40 (R): CB 31.660 31.660 32.952 -1.292 RESID 40 (R): H 9.573 9.573 8.929 0.644 RESID 41 (D): N 116.255 116.255 116.597 -0.342 RESID 41 (D): HA 4.840 4.840 4.811 0.029 RESID 41 (D): C 173.674 173.674 173.741 -0.067 RESID 41 (D): CA 53.705 53.705 53.317 0.388 RESID 41 (D): CB 44.903 44.903 44.512 0.391 RESID 41 (D): H 7.762 7.762 8.119 -0.357 RESID 42 (V): N 122.442 122.442 119.269 3.173 RESID 42 (V): HA 4.635 4.635 4.351 0.284 RESID 42 (V): C 174.714 174.714 175.146 -0.432 RESID 42 (V): CA 61.274 61.274 61.120 0.154 RESID 42 (V): CB 34.832 34.832 34.652 0.180 RESID 42 (V): H 7.939 7.939 8.412 -0.473 RESID 43 (R): N 126.687 126.687 128.052 -1.365 RESID 43 (R): HA 4.765 4.765 4.623 0.142 RESID 43 (R): C 175.278 175.278 174.626 0.652 RESID 43 (R): CA 54.378 54.378 55.103 -0.725 RESID 43 (R): CB 32.434 32.434 32.675 -0.241 RESID 43 (R): H 9.171 9.171 8.791 0.380 RESID 44 (M): N 123.092 123.092 113.752 9.340 RESID 44 (M): HA 4.906 4.906 4.996 -0.090 RESID 44 (M): C 176.360 176.360 174.844 1.516 RESID 44 (M): CA 53.152 53.152 55.019 -1.867 RESID 44 (M): CB 32.940 32.940 35.712 -2.772 RESID 44 (M): H 8.939 8.939 7.986 0.953 RESID 45 (I): N 124.146 124.146 121.497 2.649 RESID 45 (I): HA 4.460 4.460 4.560 -0.100 RESID 45 (I): C 175.961 175.961 176.032 -0.071 RESID 45 (I): CA 59.947 59.947 61.157 -1.210 RESID 45 (I): CB 38.193 38.193 38.655 -0.462 RESID 45 (I): H 8.319 8.319 8.904 -0.585 RESID 46 (S): N 121.541 121.541 125.542 -4.001 RESID 46 (S): HA 4.709 4.709 4.471 0.238 RESID 46 (S): C 174.061 174.061 174.156 -0.095 RESID 46 (S): CA 57.381 57.381 57.949 -0.568 RESID 46 (S): CB 64.273 64.273 62.258 2.015 RESID 46 (S): H 8.653 8.653 8.921 -0.268 RESID 47 (D): N 123.132 123.132 121.901 1.231 RESID 47 (D): HA 4.658 4.658 4.311 0.347 RESID 47 (D): C 177.203 177.203 175.336 1.867 RESID 47 (D): CA 53.662 53.662 56.066 -2.405 RESID 47 (D): CB 41.920 41.920 41.402 0.518 RESID 47 (D): H 8.598 8.598 8.375 0.223 RESID 48 (R): N 122.881 122.881 118.681 4.200 RESID 48 (R): HA 4.207 4.207 4.414 -0.207 RESID 48 (R): C 177.090 177.090 175.719 1.371 RESID 48 (R): CA 57.206 57.206 56.906 0.301 RESID 48 (R): CB 29.775 29.775 32.203 -2.428 RESID 48 (R): H 8.648 8.648 8.473 0.175 RESID 49 (N): N 117.245 117.245 114.410 2.835 RESID 49 (N): HA 4.746 4.746 4.884 -0.138 RESID 49 (N): C 175.822 175.822 175.247 0.575 RESID 49 (N): CA 53.592 53.592 53.419 0.173 RESID 49 (N): CB 38.910 38.910 41.199 -2.289 RESID 49 (N): H 8.502 8.502 8.342 0.160 RESID 50 (S): N 114.891 114.891 116.895 -2.004 RESID 50 (S): HA 4.429 4.429 4.722 -0.293 RESID 50 (S): C 175.339 175.339 172.784 2.555 RESID 50 (S): CA 58.396 58.396 57.464 0.932 RESID 50 (S): CB 63.681 63.681 65.359 -1.679 RESID 50 (S): H 8.158 8.158 8.453 -0.295 RESID 51 (R): N 120.957 120.957 121.581 -0.624 RESID 51 (R): HA 4.289 4.289 4.569 -0.280 RESID 51 (R): C 176.845 176.845 175.241 1.604 RESID 51 (R): CA 56.672 56.672 55.878 0.794 RESID 51 (R): CB 29.620 29.620 30.646 -1.026 RESID 51 (R): H 8.451 8.451 8.641 -0.190 RESID 52 (R): N 119.405 119.405 123.888 -4.483 RESID 52 (R): HA 4.420 4.420 4.552 -0.132 RESID 52 (R): CA 55.765 55.765 56.215 -0.450 RESID 52 (R): CB 30.875 30.875 31.720 -0.845 RESID 52 (R): H 8.159 8.159 9.260 -1.101 RESID 53 (S): N 116.328 116.328 114.777 1.551 RESID 53 (S): HA 4.492 4.492 4.121 0.371 RESID 53 (S): CA 58.142 58.142 59.004 -0.862 RESID 53 (S): CB 63.447 63.447 61.917 1.530 RESID 53 (S): H 8.370 8.370 8.813 -0.443 RESID 54 (K): N 122.099 122.099 121.249 0.850 RESID 54 (K): HA 4.499 4.499 4.182 0.317 RESID 54 (K): CA 55.563 55.563 56.232 -0.669 RESID 54 (K): CB 33.079 33.079 30.732 2.348 RESID 54 (K): H 8.374 8.374 8.423 -0.049 RESID 55 (G): N 109.513 109.513 108.581 0.932 RESID 55 (G): C 172.962 172.962 173.164 -0.202 RESID 55 (G): CA 45.894 45.894 45.014 0.880 RESID 55 (G): H 8.592 8.592 8.299 0.293 RESID 56 (I): N 114.180 114.180 116.120 -1.940 RESID 56 (I): HA 5.012 5.012 5.470 -0.458 RESID 56 (I): C 175.172 175.172 173.807 1.365 RESID 56 (I): CA 58.731 58.731 58.675 0.056 RESID 56 (I): CB 42.162 42.162 40.574 1.588 RESID 56 (I): H 7.618 7.618 7.764 -0.146 RESID 57 (A): N 121.556 121.556 128.198 -6.642 RESID 57 (A): HA 5.120 5.120 4.995 0.125 RESID 57 (A): C 175.094 175.094 174.550 0.544 RESID 57 (A): CA 50.699 50.699 51.115 -0.416 RESID 57 (A): CB 24.170 24.170 22.761 1.409 RESID 57 (A): H 8.308 8.308 8.707 -0.399 RESID 58 (Y): N 118.387 118.387 118.685 -0.298 RESID 58 (Y): HA 5.481 5.481 5.622 -0.141 RESID 58 (Y): C 175.537 175.537 175.572 -0.035 RESID 58 (Y): CA 56.514 56.514 57.016 -0.502 RESID 58 (Y): CB 40.607 40.607 41.720 -1.113 RESID 58 (Y): H 8.971 8.971 8.766 0.205 RESID 59 (V): N 122.978 122.978 119.950 3.028 RESID 59 (V): HA 4.376 4.376 4.565 -0.189 RESID 59 (V): C 172.631 172.631 174.938 -2.307 RESID 59 (V): CA 61.217 61.217 61.864 -0.647 RESID 59 (V): CB 33.575 33.575 34.621 -1.046 RESID 59 (V): H 8.828 8.828 8.553 0.275 RESID 60 (E): N 128.557 128.557 127.327 1.230 RESID 60 (E): HA 4.851 4.851 4.649 0.202 RESID 60 (E): C 176.210 176.210 175.701 0.509 RESID 60 (E): CA 53.842 53.842 56.392 -2.550 RESID 60 (E): CB 33.103 33.103 30.761 2.342 RESID 60 (E): H 8.774 8.774 8.671 0.103 RESID 61 (F): N 126.659 126.659 124.588 2.071 RESID 61 (F): HA 4.916 4.916 4.512 0.404 RESID 61 (F): C 176.011 176.011 175.422 0.589 RESID 61 (F): CA 58.586 58.586 58.100 0.486 RESID 61 (F): CB 41.038 41.038 41.861 -0.823 RESID 61 (F): H 9.340 9.340 8.202 1.138 RESID 62 (V): N 118.280 118.280 115.191 3.089 RESID 62 (V): HA 3.743 3.743 4.009 -0.266 RESID 62 (V): C 176.097 176.097 174.817 1.280 RESID 62 (V): CA 65.785 65.785 63.068 2.717 RESID 62 (V): CB 32.811 32.811 32.424 0.387 RESID 62 (V): H 8.184 8.184 7.449 0.735 RESID 63 (D): N 118.269 118.269 115.629 2.640 RESID 63 (D): HA 5.192 5.192 4.831 0.361 RESID 63 (D): C 176.648 176.648 175.874 0.774 RESID 63 (D): CA 52.639 52.639 52.593 0.046 RESID 63 (D): CB 44.569 44.569 44.283 0.286 RESID 63 (D): H 8.708 8.708 7.684 1.024 RESID 64 (V): N 121.961 121.961 118.933 3.028 RESID 64 (V): HA 3.811 3.811 4.236 -0.425 RESID 64 (V): C 178.439 178.439 176.703 1.736 RESID 64 (V): CA 64.819 64.819 63.748 1.071 RESID 64 (V): CB 32.050 32.050 32.561 -0.511 RESID 64 (V): H 8.609 8.609 8.442 0.167 RESID 65 (S): N 115.305 115.305 116.892 -1.587 RESID 65 (S): HA 4.143 4.143 4.257 -0.114 RESID 65 (S): C 176.285 176.285 175.211 1.074 RESID 65 (S): CA 60.158 60.158 61.102 -0.944 RESID 65 (S): CB 62.066 62.066 63.086 -1.020 RESID 65 (S): H 8.492 8.492 8.672 -0.180 RESID 66 (S): N 116.053 116.053 115.039 1.014 RESID 66 (S): HA 4.024 4.024 4.412 -0.388 RESID 66 (S): C 174.528 174.528 175.060 -0.532 RESID 66 (S): CA 60.749 60.749 58.726 2.023 RESID 66 (S): CB 63.063 63.063 63.000 0.063 RESID 66 (S): H 7.414 7.414 7.917 -0.503 RESID 67 (V): N 119.830 119.830 122.859 -3.029 RESID 67 (V): HA 3.320 3.320 3.570 -0.250 RESID 67 (V): CA 69.038 69.038 68.139 0.899 RESID 67 (V): CB 29.198 29.198 29.661 -0.463 RESID 67 (V): H 7.611 7.611 7.847 -0.236 RESID 68 (P): HA 4.265 4.265 4.268 -0.003 RESID 68 (P): C 180.457 180.457 177.642 2.815 RESID 68 (P): CA 65.072 65.072 64.420 0.652 RESID 68 (P): CB 30.738 30.738 31.312 -0.574 RESID 69 (L): N 115.334 115.334 120.416 -5.082 RESID 69 (L): HA 4.099 4.099 4.031 0.068 RESID 69 (L): C 179.450 179.450 178.332 1.118 RESID 69 (L): CA 56.442 56.442 57.091 -0.649 RESID 69 (L): CB 41.122 41.122 41.727 -0.605 RESID 69 (L): H 6.284 6.284 7.611 -1.327 RESID 70 (A): N 122.703 122.703 121.323 1.380 RESID 70 (A): HA 4.175 4.175 3.969 0.206 RESID 70 (A): C 180.611 180.611 180.126 0.485 RESID 70 (A): CA 54.895 54.895 54.817 0.078 RESID 70 (A): CB 19.544 19.544 17.698 1.846 RESID 70 (A): H 8.342 8.342 7.413 0.929 RESID 71 (I): N 118.692 118.692 118.311 0.381 RESID 71 (I): HA 4.265 4.265 3.715 0.550 RESID 71 (I): C 179.971 179.971 178.020 1.951 RESID 71 (I): CA 65.117 65.117 64.461 0.656 RESID 71 (I): CB 38.600 38.600 37.516 1.084 RESID 71 (I): H 8.255 8.255 7.763 0.492 RESID 72 (G): N 106.417 106.417 105.503 0.914 RESID 72 (G): C 174.590 174.590 175.054 -0.464 RESID 72 (G): CA 45.891 45.891 46.162 -0.271 RESID 72 (G): H 7.635 7.635 7.929 -0.294 RESID 73 (L): N 120.383 120.383 119.389 0.994 RESID 73 (L): HA 4.411 4.411 4.676 -0.265 RESID 73 (L): C 176.338 176.338 177.908 -1.570 RESID 73 (L): CA 54.949 54.949 54.090 0.860 RESID 73 (L): CB 40.593 40.593 42.160 -1.567 RESID 73 (L): H 7.767 7.767 7.398 0.369 RESID 74 (T): N 115.157 115.157 116.515 -1.358 RESID 74 (T): HA 4.060 4.060 4.252 -0.192 RESID 74 (T): C 175.656 175.656 175.777 -0.121 RESID 74 (T): CA 66.177 66.177 65.314 0.863 RESID 74 (T): CB 69.821 69.821 68.906 0.915 RESID 74 (T): H 7.731 7.731 7.586 0.145 RESID 75 (G): N 117.587 117.587 107.353 10.234 RESID 75 (G): CA 44.625 44.625 44.361 0.264 RESID 75 (G): H 9.519 9.519 8.203 1.316 RESID 76 (Q): N 120.027 120.027 120.074 -0.047 RESID 76 (Q): HA 4.314 4.314 4.417 -0.103 RESID 76 (Q): C 175.015 175.015 174.692 0.323 RESID 76 (Q): CA 55.819 55.819 55.438 0.381 RESID 76 (Q): CB 28.220 28.220 30.306 -2.086 RESID 76 (Q): H 8.319 8.319 7.854 0.465 RESID 77 (R): N 118.759 118.759 115.539 3.220 RESID 77 (R): HA 4.131 4.131 4.537 -0.406 RESID 77 (R): C 176.209 176.209 175.116 1.093 RESID 77 (R): CA 56.091 56.091 55.557 0.534 RESID 77 (R): CB 31.364 31.364 30.147 1.217 RESID 77 (R): H 8.544 8.544 8.447 0.097 RESID 78 (V): N 123.886 123.886 126.780 -2.894 RESID 78 (V): HA 3.835 3.835 3.818 0.017 RESID 78 (V): C 176.570 176.570 176.502 0.068 RESID 78 (V): CA 61.470 61.470 63.053 -1.583 RESID 78 (V): CB 32.202 32.202 31.346 0.856 RESID 78 (V): H 8.015 8.015 7.859 0.156 RESID 79 (L): N 129.331 129.331 129.235 0.096 RESID 79 (L): HA 3.832 3.832 3.901 -0.069 RESID 79 (L): CA 55.773 55.773 55.515 0.258 RESID 79 (L): CB 39.541 39.541 39.308 0.233 RESID 79 (L): H 9.570 9.570 8.938 0.632 RESID 80 (G): N 100.301 100.301 104.475 -4.174 RESID 80 (G): CA 45.229 45.229 44.562 0.667 RESID 80 (G): H 8.316 8.316 7.764 0.552 RESID 81 (V): N 122.763 122.763 122.571 0.192 RESID 81 (V): HA 4.637 4.637 4.493 0.144 RESID 81 (V): CA 59.355 59.355 58.557 0.798 RESID 81 (V): CB 34.897 34.897 33.558 1.339 RESID 81 (V): H 7.632 7.632 7.523 0.109 RESID 82 (P): HA 4.332 4.332 4.541 -0.209 RESID 82 (P): C 175.005 175.005 175.503 -0.498 RESID 82 (P): CA 62.503 62.503 62.408 0.095 RESID 82 (P): CB 31.280 31.280 32.582 -1.302 RESID 83 (I): N 126.022 126.022 118.125 7.897 RESID 83 (I): HA 4.626 4.626 4.386 0.240 RESID 83 (I): C 175.679 175.679 174.359 1.320 RESID 83 (I): CA 60.969 60.969 58.809 2.160 RESID 83 (I): CB 40.913 40.913 41.201 -0.288 RESID 83 (I): H 8.391 8.391 8.200 0.191 RESID 84 (I): N 125.284 125.284 123.853 1.431 RESID 84 (I): HA 4.433 4.433 4.414 0.019 RESID 84 (I): C 174.418 174.418 177.384 -2.966 RESID 84 (I): CA 61.313 61.313 59.148 2.166 RESID 84 (I): CB 39.900 39.900 38.176 1.724 RESID 84 (I): H 7.842 7.842 8.594 -0.752 RESID 85 (V): N 128.143 128.143 123.086 5.057 RESID 85 (V): HA 3.617 3.617 3.759 -0.142 RESID 85 (V): CA 64.887 64.887 64.466 0.421 RESID 85 (V): CB 34.069 34.069 31.665 2.404 RESID 85 (V): H 8.400 8.400 8.414 -0.014 RESID 86 (Q): N 122.965 122.965 119.944 3.021 RESID 86 (Q): HA 4.903 4.903 4.055 0.848 RESID 86 (Q): C 175.590 175.590 176.679 -1.089 RESID 86 (Q): CA 60.756 60.756 57.297 3.459 RESID 86 (Q): CB 34.013 34.013 28.698 5.315 RESID 86 (Q): H 9.242 9.242 8.121 1.121 RESID 87 (A): N 123.174 123.174 119.544 3.630 RESID 87 (A): HA 4.356 4.356 4.049 0.307 RESID 87 (A): C 178.095 178.095 176.219 1.876 RESID 87 (A): CA 52.825 52.825 52.988 -0.163 RESID 87 (A): CB 18.534 18.534 18.498 0.035 RESID 87 (A): H 8.907 8.907 8.027 0.880 RESID 88 (S): N 114.952 114.952 118.125 -3.173 RESID 88 (S): HA 4.294 4.294 4.801 -0.507 RESID 88 (S): C 175.470 175.470 174.742 0.728 RESID 88 (S): CA 59.617 59.617 58.257 1.360 RESID 88 (S): CB 63.409 63.409 65.537 -2.128 RESID 88 (S): H 8.343 8.343 8.418 -0.075 RESID 89 (Q): N 121.151 121.151 121.990 -0.839 RESID 89 (Q): HA 4.313 4.313 3.961 0.352 RESID 89 (Q): C 175.838 175.838 175.529 0.309 RESID 89 (Q): CA 55.286 55.286 56.870 -1.584 RESID 89 (Q): CB 29.333 29.333 28.213 1.120 RESID 89 (Q): H 8.348 8.348 8.633 -0.285 RESID 90 (A): N 124.942 124.942 122.738 2.204 RESID 90 (A): HA 4.203 4.203 4.069 0.134 RESID 90 (A): C 178.381 178.381 176.664 1.717 RESID 90 (A): CA 52.762 52.762 53.044 -0.282 RESID 90 (A): CB 19.071 19.071 18.932 0.139 RESID 90 (A): H 8.245 8.245 8.240 0.005 RESID 91 (E): N 119.604 119.604 120.295 -0.691 RESID 91 (E): HA 4.153 4.153 4.512 -0.359 RESID 91 (E): C 176.986 176.986 175.338 1.648 RESID 91 (E): CA 56.535 56.535 56.211 0.324 RESID 91 (E): CB 30.029 30.029 29.154 0.875 RESID 91 (E): H 8.414 8.414 8.529 -0.115 RESID 92 (K): N 121.284 121.284 122.203 -0.919 RESID 92 (K): HA 4.290 4.290 4.556 -0.266 RESID 92 (K): C 176.699 176.699 174.354 2.345 RESID 92 (K): CA 56.042 56.042 55.425 0.617 RESID 92 (K): CB 32.705 32.705 35.276 -2.571 RESID 92 (K): H 8.212 8.212 8.179 0.033 RESID 93 (N): N 119.221 119.221 118.356 0.865 RESID 93 (N): HA 4.700 4.700 5.006 -0.306 RESID 93 (N): C 174.424 174.424 173.866 0.558 RESID 93 (N): CA 53.110 53.110 53.092 0.018 RESID 93 (N): CB 38.726 38.726 38.419 0.307 RESID 93 (N): H 8.370 8.370 8.654 -0.284 N HA C CA CB H RESID 3 (M): ----- 0.113 -0.182 -0.655 1.374 ----- RESID 4 (N): 3.406 0.309 0.451 -0.804 1.867 0.032 RESID 5 (L): 0.766 0.442 0.057 -0.812 2.428 -0.228 RESID 6 (T): -7.176 0.147 ----- -0.367 -2.234 0.421 RESID 7 (P): ----- -0.266 ----- 0.862 -0.308 ----- RESID 8 (E): -2.255 -0.073 ----- 0.188 -0.713 0.480 RESID 9 (E): 1.132 0.084 1.617 -0.850 0.974 0.117 RESID 10 (R): 3.352 -0.131 2.714 0.572 -0.177 0.676 RESID 11 (D): 4.961 -0.433 2.226 2.732 -1.539 0.826 RESID 12 (A): -2.113 -0.001 -0.057 -0.253 -1.718 -0.357 RESID 13 (R): 0.169 0.390 -0.375 -2.059 2.424 -1.074 RESID 14 (T): 4.590 0.288 -0.461 0.957 -1.664 -0.006 RESID 15 (V): -2.069 0.320 -0.044 -0.506 0.054 0.257 RESID 16 (F): 1.499 0.174 0.600 -1.188 0.635 0.882 RESID 17 (C): -3.913 0.986 -0.147 -1.899 -0.234 -0.008 RESID 18 (M): -6.005 0.333 -1.448 -2.243 -1.716 0.132 RESID 19 (Q): -5.159 -0.714 -0.477 2.516 -1.629 0.701 RESID 20 (L): -5.683 0.094 0.703 -2.486 0.720 0.392 RESID 21 (A): -0.425 0.003 1.400 -0.914 -0.391 1.177 RESID 22 (A): 2.712 -0.164 1.899 1.562 -0.554 0.229 RESID 23 (R): -7.666 -0.180 1.983 -0.633 0.109 -0.109 RESID 24 (I): 1.215 -0.415 -1.797 1.255 -1.376 -1.072 RESID 25 (R): 0.581 0.137 ----- -0.697 0.143 0.622 RESID 26 (P): ----- -0.159 ----- 1.045 -0.798 ----- RESID 27 (R): -4.245 0.149 0.609 -1.305 -0.386 -0.292 RESID 28 (D): -2.922 0.010 2.985 0.923 0.918 -0.033 RESID 29 (L): -1.204 0.222 0.216 0.485 0.205 -0.467 RESID 30 (E): 0.903 -0.302 0.788 0.413 0.349 0.490 RESID 31 (E): -0.951 -0.175 0.857 0.594 0.012 -0.181 RESID 32 (F): -1.660 0.166 -0.353 0.661 1.252 0.487 RESID 33 (F): -4.226 0.286 -0.715 1.853 0.683 0.594 RESID 34 (S): 1.363 0.636 -1.342 0.639 0.681 -0.395 RESID 35 (T): -7.094 -0.007 1.358 -1.189 -0.265 -0.788 RESID 36 (V): -2.639 -0.118 1.688 0.081 0.230 0.025 RESID 37 (G): -1.161 ----- ----- -0.425 ----- 0.019 RESID 38 (K): -0.612 0.080 ----- 0.956 -2.443 0.791 RESID 39 (V): 8.679 -0.103 ----- 0.991 -0.547 0.870 RESID 40 (R): 6.556 -0.258 0.097 0.139 -1.292 0.644 RESID 41 (D): -0.342 0.029 -0.067 0.388 0.391 -0.357 RESID 42 (V): 3.173 0.284 -0.432 0.154 0.180 -0.473 RESID 43 (R): -1.365 0.142 0.652 -0.725 -0.241 0.380 RESID 44 (M): 9.340 -0.090 1.516 -1.867 -2.772 0.953 RESID 45 (I): 2.649 -0.100 -0.071 -1.210 -0.462 -0.585 RESID 46 (S): -4.001 0.238 -0.095 -0.568 2.015 -0.268 RESID 47 (D): 1.231 0.347 1.867 -2.405 0.518 0.223 RESID 48 (R): 4.200 -0.207 1.371 0.301 -2.428 0.175 RESID 49 (N): 2.835 -0.138 0.575 0.173 -2.289 0.160 RESID 50 (S): -2.004 -0.293 2.555 0.932 -1.679 -0.295 RESID 51 (R): -0.624 -0.280 1.604 0.794 -1.026 -0.190 RESID 52 (R): -4.483 -0.132 ----- -0.450 -0.845 -1.101 RESID 53 (S): 1.551 0.371 ----- -0.862 1.530 -0.443 RESID 54 (K): 0.850 0.317 ----- -0.669 2.348 -0.049 RESID 55 (G): 0.932 ----- -0.202 0.880 ----- 0.293 RESID 56 (I): -1.940 -0.458 1.365 0.056 1.588 -0.146 RESID 57 (A): -6.642 0.125 0.544 -0.416 1.409 -0.399 RESID 58 (Y): -0.298 -0.141 -0.035 -0.502 -1.113 0.205 RESID 59 (V): 3.028 -0.189 -2.307 -0.647 -1.046 0.275 RESID 60 (E): 1.230 0.202 0.509 -2.550 2.342 0.103 RESID 61 (F): 2.071 0.404 0.589 0.486 -0.823 1.138 RESID 62 (V): 3.089 -0.266 1.280 2.717 0.387 0.735 RESID 63 (D): 2.640 0.361 0.774 0.046 0.286 1.024 RESID 64 (V): 3.028 -0.425 1.736 1.071 -0.511 0.167 RESID 65 (S): -1.587 -0.114 1.074 -0.944 -1.020 -0.180 RESID 66 (S): 1.014 -0.388 -0.532 2.023 0.063 -0.503 RESID 67 (V): -3.029 -0.250 ----- 0.899 -0.463 -0.236 RESID 68 (P): ----- -0.003 2.815 0.652 -0.574 ----- RESID 69 (L): -5.082 0.068 1.118 -0.649 -0.605 -1.327 RESID 70 (A): 1.380 0.206 0.485 0.078 1.846 0.929 RESID 71 (I): 0.381 0.550 1.951 0.656 1.084 0.492 RESID 72 (G): 0.914 ----- -0.464 -0.271 ----- -0.294 RESID 73 (L): 0.994 -0.265 -1.570 0.860 -1.567 0.369 RESID 74 (T): -1.358 -0.192 -0.121 0.863 0.915 0.145 RESID 75 (G): 10.234 ----- ----- 0.264 ----- 1.316 RESID 76 (Q): -0.047 -0.103 0.323 0.381 -2.086 0.465 RESID 77 (R): 3.220 -0.406 1.093 0.534 1.217 0.097 RESID 78 (V): -2.894 0.017 0.068 -1.583 0.856 0.156 RESID 79 (L): 0.096 -0.069 ----- 0.258 0.233 0.632 RESID 80 (G): -4.174 ----- ----- 0.667 ----- 0.552 RESID 81 (V): 0.192 0.144 ----- 0.798 1.339 0.109 RESID 82 (P): ----- -0.209 -0.498 0.095 -1.302 ----- RESID 83 (I): 7.897 0.240 1.320 2.160 -0.288 0.191 RESID 84 (I): 1.431 0.019 -2.966 2.166 1.724 -0.752 RESID 85 (V): 5.057 -0.142 ----- 0.421 2.404 -0.014 RESID 86 (Q): 3.021 0.848 -1.089 3.459 5.315 1.121 RESID 87 (A): 3.630 0.307 1.876 -0.163 0.035 0.880 RESID 88 (S): -3.173 -0.507 0.728 1.360 -2.128 -0.075 RESID 89 (Q): -0.839 0.352 0.309 -1.584 1.120 -0.285 RESID 90 (A): 2.204 0.134 1.717 -0.282 0.139 0.005 RESID 91 (E): -0.691 -0.359 1.648 0.324 0.875 -0.115 RESID 92 (K): -0.919 -0.266 2.345 0.617 -2.571 0.033 RESID 93 (N): 0.865 -0.306 0.558 0.018 0.307 -0.284 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 86 Average Difference: -0.135 +/- 3.640 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 87 Average Difference: -0.021 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 75 Average Difference: -0.552 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 92 Average Difference: -0.100 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 1.427 ppm Count: 87 Average Difference: -0.020 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 86 Average Difference: -0.126 +/- 0.548 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.711 -0.018 RESID 2 (H): C 175.244 175.244 174.027 1.217 RESID 2 (H): CA 55.849 55.849 55.852 -0.004 RESID 2 (H): CB 30.165 30.165 30.640 -0.474 RESID 3 (M): HA 4.464 4.464 4.603 -0.139 RESID 3 (M): C 175.896 175.896 175.229 0.667 RESID 3 (M): CA 55.188 55.188 54.422 0.766 RESID 3 (M): CB 32.736 32.736 32.083 0.653 RESID 4 (N): N 120.610 120.610 121.632 -1.022 RESID 4 (N): HA 4.752 4.752 4.784 -0.032 RESID 4 (N): C 175.033 175.033 175.054 -0.021 RESID 4 (N): CA 52.728 52.728 53.261 -0.533 RESID 4 (N): CB 38.604 38.604 39.046 -0.442 RESID 4 (N): H 8.564 8.564 8.506 0.058 RESID 5 (L): N 122.314 122.314 118.710 3.604 RESID 5 (L): HA 4.610 4.610 4.126 0.484 RESID 5 (L): C 178.178 178.178 175.958 2.220 RESID 5 (L): CA 54.305 54.305 55.307 -1.002 RESID 5 (L): CB 43.343 43.343 42.652 0.691 RESID 5 (L): H 8.046 8.046 8.450 -0.404 RESID 6 (T): N 115.483 115.483 114.172 1.311 RESID 6 (T): HA 4.626 4.626 4.764 -0.138 RESID 6 (T): CA 60.039 60.039 59.937 0.102 RESID 6 (T): CB 68.119 68.119 69.275 -1.155 RESID 6 (T): H 8.948 8.948 8.324 0.624 RESID 7 (P): HA 4.143 4.143 4.167 -0.024 RESID 7 (P): CA 65.573 65.573 65.810 -0.237 RESID 7 (P): CB 31.640 31.640 31.812 -0.173 RESID 8 (E): N 116.691 116.691 117.891 -1.200 RESID 8 (E): HA 4.111 4.111 4.022 0.089 RESID 8 (E): CA 59.572 59.572 60.587 -1.015 RESID 8 (E): CB 28.889 28.889 29.099 -0.209 RESID 8 (E): H 8.753 8.753 8.968 -0.215 RESID 9 (E): N 121.235 121.235 118.761 2.474 RESID 9 (E): HA 4.041 4.041 4.064 -0.023 RESID 9 (E): C 180.194 180.194 179.250 0.944 RESID 9 (E): CA 58.527 58.527 59.386 -0.859 RESID 9 (E): CB 30.566 30.566 29.352 1.214 RESID 9 (E): H 7.823 7.823 8.137 -0.314 RESID 10 (R): N 120.373 120.373 119.026 1.347 RESID 10 (R): HA 3.887 3.887 4.046 -0.159 RESID 10 (R): C 180.714 180.714 177.522 3.192 RESID 10 (R): CA 59.785 59.785 58.971 0.814 RESID 10 (R): CB 29.871 29.871 30.137 -0.266 RESID 10 (R): H 8.363 8.363 8.193 0.170 RESID 11 (D): N 123.103 123.103 118.927 4.176 RESID 11 (D): HA 4.314 4.314 4.477 -0.163 RESID 11 (D): C 179.081 179.081 177.758 1.323 RESID 11 (D): CA 57.683 57.683 56.921 0.762 RESID 11 (D): CB 40.022 40.022 41.406 -1.384 RESID 11 (D): H 8.709 8.709 7.981 0.728 RESID 12 (A): N 119.926 119.926 121.558 -1.632 RESID 12 (A): HA 4.243 4.243 4.173 0.070 RESID 12 (A): C 177.593 177.593 179.250 -1.657 RESID 12 (A): CA 53.808 53.808 53.645 0.163 RESID 12 (A): CB 18.341 18.341 18.360 -0.019 RESID 12 (A): H 7.615 7.615 7.815 -0.200 RESID 13 (R): N 113.504 113.504 117.644 -4.140 RESID 13 (R): HA 4.427 4.427 4.150 0.277 RESID 13 (R): C 174.905 174.905 176.863 -1.958 RESID 13 (R): CA 55.588 55.588 56.865 -1.277 RESID 13 (R): CB 30.789 30.789 29.585 1.204 RESID 13 (R): H 7.204 7.204 7.625 -0.421 RESID 14 (T): N 117.103 117.103 115.524 1.579 RESID 14 (T): HA 5.589 5.589 4.416 1.173 RESID 14 (T): C 174.610 174.610 175.148 -0.538 RESID 14 (T): CA 61.993 61.993 64.834 -2.841 RESID 14 (T): CB 70.185 70.185 69.281 0.904 RESID 14 (T): H 7.685 7.685 7.848 -0.163 RESID 15 (V): N 117.127 117.127 123.463 -6.336 RESID 15 (V): HA 5.080 5.080 4.451 0.629 RESID 15 (V): C 173.786 173.786 174.858 -1.072 RESID 15 (V): CA 58.585 58.585 60.395 -1.810 RESID 15 (V): CB 33.823 33.823 33.127 0.696 RESID 15 (V): H 9.154 9.154 8.886 0.268 RESID 16 (F): N 122.697 122.697 128.353 -5.656 RESID 16 (F): HA 5.183 5.183 4.857 0.326 RESID 16 (F): C 174.520 174.520 175.361 -0.841 RESID 16 (F): CA 54.981 54.981 57.906 -2.925 RESID 16 (F): CB 42.266 42.266 41.045 1.221 RESID 16 (F): H 9.359 9.359 8.212 1.147 RESID 17 (C): N 122.356 122.356 119.235 3.121 RESID 17 (C): HA 5.567 5.567 4.615 0.952 RESID 17 (C): C 173.018 173.018 173.302 -0.284 RESID 17 (C): CA 55.708 55.708 56.162 -0.454 RESID 17 (C): CB 30.776 30.776 31.442 -0.666 RESID 17 (C): H 8.931 8.931 8.039 0.892 RESID 18 (M): N 117.884 117.884 120.160 -2.276 RESID 18 (M): HA 4.846 4.846 4.306 0.540 RESID 18 (M): C 173.706 173.706 175.147 -1.441 RESID 18 (M): CA 53.623 53.623 56.351 -2.728 RESID 18 (M): CB 31.772 31.772 33.063 -1.291 RESID 18 (M): H 8.818 8.818 8.503 0.315 RESID 19 (Q): N 115.022 115.022 120.181 -5.159 RESID 19 (Q): HA 3.698 3.698 4.431 -0.733 RESID 19 (Q): C 173.403 173.403 174.142 -0.739 RESID 19 (Q): CA 57.009 57.009 54.913 2.095 RESID 19 (Q): CB 27.922 27.922 29.733 -1.811 RESID 19 (Q): H 8.463 8.463 7.788 0.675 RESID 20 (L): N 116.032 116.032 120.259 -4.227 RESID 20 (L): HA 4.254 4.254 4.170 0.084 RESID 20 (L): C 177.827 177.827 176.963 0.864 RESID 20 (L): CA 52.595 52.595 55.320 -2.725 RESID 20 (L): CB 43.258 43.258 42.294 0.964 RESID 20 (L): H 7.685 7.685 7.470 0.215 RESID 21 (A): N 125.644 125.644 123.325 2.319 RESID 21 (A): HA 4.145 4.145 4.619 -0.474 RESID 21 (A): C 178.868 178.868 177.755 1.113 RESID 21 (A): CA 51.661 51.661 51.063 0.598 RESID 21 (A): CB 19.354 19.354 20.355 -1.001 RESID 21 (A): H 9.473 9.473 8.068 1.405 RESID 22 (A): N 124.495 124.495 121.710 2.785 RESID 22 (A): HA 4.109 4.109 4.262 -0.153 RESID 22 (A): C 179.705 179.705 178.495 1.210 RESID 22 (A): CA 54.560 54.560 54.235 0.325 RESID 22 (A): CB 18.358 18.358 18.635 -0.277 RESID 22 (A): H 8.583 8.583 8.443 0.140 RESID 23 (R): N 111.716 111.716 117.481 -5.765 RESID 23 (R): HA 4.368 4.368 4.561 -0.193 RESID 23 (R): C 176.243 176.243 175.073 1.170 RESID 23 (R): CA 55.136 55.136 54.378 0.758 RESID 23 (R): CB 29.161 29.161 30.250 -1.089 RESID 23 (R): H 7.905 7.905 8.295 -0.390 RESID 24 (I): N 121.734 121.734 120.801 0.933 RESID 24 (I): HA 3.892 3.892 4.142 -0.250 RESID 24 (I): C 173.297 173.297 176.091 -2.794 RESID 24 (I): CA 61.336 61.336 61.251 0.085 RESID 24 (I): CB 38.751 38.751 39.127 -0.376 RESID 24 (I): H 7.270 7.270 7.418 -0.148 RESID 25 (R): N 125.810 125.810 125.221 0.589 RESID 25 (R): HA 4.955 4.955 4.816 0.139 RESID 25 (R): CA 52.417 52.417 52.805 -0.388 RESID 25 (R): CB 30.964 30.964 30.849 0.115 RESID 25 (R): H 8.994 8.994 8.076 0.918 RESID 26 (P): HA 4.060 4.060 4.132 -0.072 RESID 26 (P): CA 66.672 66.672 65.873 0.799 RESID 26 (P): CB 31.460 31.460 31.988 -0.528 RESID 27 (R): N 114.118 114.118 117.926 -3.808 RESID 27 (R): HA 4.240 4.240 4.249 -0.009 RESID 27 (R): C 178.376 178.376 177.156 1.220 RESID 27 (R): CA 58.115 58.115 58.877 -0.762 RESID 27 (R): CB 29.541 29.541 29.571 -0.030 RESID 27 (R): H 8.362 8.362 8.335 0.027 RESID 28 (D): N 116.954 116.954 119.814 -2.860 RESID 28 (D): HA 4.461 4.461 4.410 0.051 RESID 28 (D): C 180.328 180.328 178.601 1.727 RESID 28 (D): CA 57.527 57.527 57.198 0.329 RESID 28 (D): CB 41.564 41.564 40.333 1.231 RESID 28 (D): H 7.688 7.688 7.829 -0.141 RESID 29 (L): N 117.931 117.931 118.396 -0.465 RESID 29 (L): HA 4.317 4.317 4.086 0.231 RESID 29 (L): C 178.541 178.541 178.455 0.086 RESID 29 (L): CA 56.849 56.849 56.555 0.294 RESID 29 (L): CB 41.772 41.772 40.970 0.802 RESID 29 (L): H 7.173 7.173 7.819 -0.646 RESID 30 (E): N 121.321 121.321 120.451 0.870 RESID 30 (E): HA 3.788 3.788 4.179 -0.391 RESID 30 (E): C 179.497 179.497 179.014 0.483 RESID 30 (E): CA 60.299 60.299 59.656 0.643 RESID 30 (E): CB 29.672 29.672 29.380 0.293 RESID 30 (E): H 8.632 8.632 7.685 0.947 RESID 31 (E): N 118.162 118.162 119.822 -1.660 RESID 31 (E): HA 4.067 4.067 4.112 -0.045 RESID 31 (E): C 179.635 179.635 179.165 0.470 RESID 31 (E): CA 59.357 59.357 59.344 0.013 RESID 31 (E): CB 29.496 29.496 29.180 0.316 RESID 31 (E): H 8.405 8.405 8.478 -0.073 RESID 32 (F): N 120.127 120.127 122.169 -2.042 RESID 32 (F): HA 4.353 4.353 4.077 0.276 RESID 32 (F): C 177.183 177.183 177.027 0.156 RESID 32 (F): CA 60.941 60.941 61.033 -0.092 RESID 32 (F): CB 39.922 39.922 38.428 1.494 RESID 32 (F): H 7.767 7.767 7.543 0.224 RESID 33 (F): N 112.879 112.879 114.964 -2.085 RESID 33 (F): HA 4.251 4.251 4.153 0.098 RESID 33 (F): C 177.304 177.304 178.436 -1.132 RESID 33 (F): CA 61.179 61.179 58.750 2.429 RESID 33 (F): CB 38.580 38.580 38.257 0.323 RESID 33 (F): H 8.489 8.489 8.090 0.399 RESID 34 (S): N 115.870 115.870 115.716 0.154 RESID 34 (S): HA 5.119 5.119 4.652 0.467 RESID 34 (S): C 175.464 175.464 176.647 -1.183 RESID 34 (S): CA 61.268 61.268 60.993 0.275 RESID 34 (S): CB 62.915 62.915 62.721 0.194 RESID 34 (S): H 7.997 7.997 8.116 -0.119 RESID 35 (T): N 110.934 110.934 112.771 -1.837 RESID 35 (T): HA 4.147 4.147 4.253 -0.106 RESID 35 (T): C 176.410 176.410 175.520 0.890 RESID 35 (T): CA 63.756 63.756 64.424 -0.668 RESID 35 (T): CB 68.802 68.802 69.169 -0.367 RESID 35 (T): H 7.188 7.188 7.797 -0.609 RESID 36 (V): N 111.644 111.644 112.283 -0.639 RESID 36 (V): HA 4.623 4.623 4.532 0.091 RESID 36 (V): C 176.046 176.046 175.255 0.791 RESID 36 (V): CA 60.472 60.472 61.671 -1.199 RESID 36 (V): CB 32.425 32.425 33.081 -0.656 RESID 36 (V): H 7.665 7.665 7.596 0.069 RESID 37 (G): N 109.343 109.343 110.152 -0.809 RESID 37 (G): CA 45.269 45.269 45.674 -0.405 RESID 37 (G): H 7.640 7.640 7.471 0.169 RESID 38 (K): N 117.953 117.953 119.447 -1.494 RESID 38 (K): HA 4.539 4.539 4.462 0.077 RESID 38 (K): CA 55.724 55.724 54.616 1.108 RESID 38 (K): CB 32.875 32.875 34.744 -1.869 RESID 38 (K): H 8.246 8.246 8.135 0.111 RESID 39 (V): N 128.639 128.639 124.134 4.505 RESID 39 (V): HA 3.685 3.685 3.328 0.357 RESID 39 (V): CA 62.816 62.816 63.123 -0.307 RESID 39 (V): CB 32.992 32.992 32.002 0.990 RESID 39 (V): H 9.126 9.126 8.518 0.608 RESID 40 (R): N 129.292 129.292 126.563 2.729 RESID 40 (R): HA 4.279 4.279 4.393 -0.114 RESID 40 (R): C 175.643 175.643 175.400 0.243 RESID 40 (R): CA 56.334 56.334 56.399 -0.065 RESID 40 (R): CB 31.660 31.660 31.898 -0.238 RESID 40 (R): H 9.573 9.573 8.832 0.741 RESID 41 (D): N 116.255 116.255 115.030 1.225 RESID 41 (D): HA 4.840 4.840 4.810 0.030 RESID 41 (D): C 173.674 173.674 173.603 0.071 RESID 41 (D): CA 53.705 53.705 53.389 0.316 RESID 41 (D): CB 44.903 44.903 44.188 0.715 RESID 41 (D): H 7.762 7.762 7.725 0.037 RESID 42 (V): N 122.442 122.442 120.117 2.325 RESID 42 (V): HA 4.635 4.635 4.422 0.213 RESID 42 (V): C 174.714 174.714 175.608 -0.894 RESID 42 (V): CA 61.274 61.274 61.521 -0.247 RESID 42 (V): CB 34.832 34.832 34.144 0.688 RESID 42 (V): H 7.939 7.939 8.348 -0.409 RESID 43 (R): N 126.687 126.687 126.920 -0.233 RESID 43 (R): HA 4.765 4.765 4.790 -0.025 RESID 43 (R): C 175.278 175.278 175.439 -0.161 RESID 43 (R): CA 54.378 54.378 54.779 -0.401 RESID 43 (R): CB 32.434 32.434 31.025 1.409 RESID 43 (R): H 9.171 9.171 8.886 0.285 RESID 44 (M): N 123.092 123.092 119.145 3.947 RESID 44 (M): HA 4.906 4.906 4.637 0.269 RESID 44 (M): C 176.360 176.360 175.734 0.626 RESID 44 (M): CA 53.152 53.152 56.324 -3.172 RESID 44 (M): CB 32.940 32.940 33.402 -0.462 RESID 44 (M): H 8.939 8.939 8.022 0.917 RESID 45 (I): N 124.146 124.146 122.039 2.107 RESID 45 (I): HA 4.460 4.460 4.352 0.108 RESID 45 (I): C 175.961 175.961 176.302 -0.341 RESID 45 (I): CA 59.947 59.947 60.286 -0.339 RESID 45 (I): CB 38.193 38.193 39.130 -0.938 RESID 45 (I): H 8.319 8.319 8.207 0.112 RESID 46 (S): N 121.541 121.541 124.724 -3.183 RESID 46 (S): HA 4.709 4.709 4.409 0.300 RESID 46 (S): C 174.061 174.061 173.994 0.067 RESID 46 (S): CA 57.381 57.381 58.497 -1.116 RESID 46 (S): CB 64.273 64.273 62.417 1.856 RESID 46 (S): H 8.653 8.653 8.806 -0.153 RESID 47 (D): N 123.132 123.132 125.725 -2.593 RESID 47 (D): HA 4.658 4.658 4.665 -0.007 RESID 47 (D): C 177.203 177.203 174.975 2.228 RESID 47 (D): CA 53.662 53.662 54.234 -0.572 RESID 47 (D): CB 41.920 41.920 42.016 -0.096 RESID 47 (D): H 8.598 8.598 8.128 0.470 RESID 48 (R): N 122.881 122.881 119.408 3.473 RESID 48 (R): HA 4.207 4.207 4.410 -0.203 RESID 48 (R): C 177.090 177.090 176.358 0.732 RESID 48 (R): CA 57.206 57.206 55.054 2.152 RESID 48 (R): CB 29.775 29.775 31.087 -1.312 RESID 48 (R): H 8.648 8.648 8.336 0.312 RESID 49 (N): N 117.245 117.245 120.221 -2.976 RESID 49 (N): HA 4.746 4.746 4.408 0.338 RESID 49 (N): C 175.822 175.822 176.256 -0.434 RESID 49 (N): CA 53.592 53.592 55.161 -1.569 RESID 49 (N): CB 38.910 38.910 38.142 0.769 RESID 49 (N): H 8.502 8.502 8.892 -0.390 RESID 50 (S): N 114.891 114.891 113.133 1.758 RESID 50 (S): HA 4.429 4.429 4.300 0.129 RESID 50 (S): C 175.339 175.339 174.903 0.436 RESID 50 (S): CA 58.396 58.396 59.402 -1.006 RESID 50 (S): CB 63.681 63.681 63.195 0.486 RESID 50 (S): H 8.158 8.158 8.205 -0.047 RESID 51 (R): N 120.957 120.957 116.694 4.263 RESID 51 (R): HA 4.289 4.289 4.388 -0.099 RESID 51 (R): C 176.845 176.845 175.240 1.605 RESID 51 (R): CA 56.672 56.672 56.390 0.282 RESID 51 (R): CB 29.620 29.620 32.779 -3.159 RESID 51 (R): H 8.451 8.451 7.742 0.709 RESID 52 (R): N 119.405 119.405 119.426 -0.021 RESID 52 (R): HA 4.420 4.420 4.097 0.323 RESID 52 (R): CA 55.765 55.765 56.704 -0.939 RESID 52 (R): CB 30.875 30.875 27.399 3.476 RESID 52 (R): H 8.159 8.159 8.552 -0.393 RESID 53 (S): N 116.328 116.328 115.672 0.656 RESID 53 (S): HA 4.492 4.492 4.343 0.149 RESID 53 (S): CA 58.142 58.142 58.886 -0.744 RESID 53 (S): CB 63.447 63.447 62.961 0.486 RESID 53 (S): H 8.370 8.370 8.702 -0.332 RESID 54 (K): N 122.099 122.099 117.030 5.069 RESID 54 (K): HA 4.499 4.499 3.931 0.568 RESID 54 (K): CA 55.563 55.563 57.180 -1.617 RESID 54 (K): CB 33.079 33.079 31.056 2.023 RESID 54 (K): H 8.374 8.374 7.234 1.140 RESID 55 (G): N 109.513 109.513 104.738 4.775 RESID 55 (G): C 172.962 172.962 172.941 0.021 RESID 55 (G): CA 45.894 45.894 44.505 1.389 RESID 55 (G): H 8.592 8.592 8.204 0.388 RESID 56 (I): N 114.180 114.180 117.941 -3.761 RESID 56 (I): HA 5.012 5.012 4.843 0.169 RESID 56 (I): C 175.172 175.172 173.781 1.391 RESID 56 (I): CA 58.731 58.731 58.352 0.379 RESID 56 (I): CB 42.162 42.162 41.983 0.180 RESID 56 (I): H 7.618 7.618 7.924 -0.306 RESID 57 (A): N 121.556 121.556 121.985 -0.429 RESID 57 (A): HA 5.120 5.120 5.206 -0.086 RESID 57 (A): C 175.094 175.094 175.177 -0.083 RESID 57 (A): CA 50.699 50.699 50.763 -0.064 RESID 57 (A): CB 24.170 24.170 22.775 1.395 RESID 57 (A): H 8.308 8.308 7.564 0.744 RESID 58 (Y): N 118.387 118.387 116.572 1.815 RESID 58 (Y): HA 5.481 5.481 5.436 0.045 RESID 58 (Y): C 175.537 175.537 174.500 1.037 RESID 58 (Y): CA 56.514 56.514 56.206 0.307 RESID 58 (Y): CB 40.607 40.607 42.861 -2.254 RESID 58 (Y): H 8.971 8.971 9.010 -0.039 RESID 59 (V): N 122.978 122.978 120.965 2.013 RESID 59 (V): HA 4.376 4.376 4.848 -0.472 RESID 59 (V): C 172.631 172.631 174.659 -2.028 RESID 59 (V): CA 61.217 61.217 60.539 0.678 RESID 59 (V): CB 33.575 33.575 34.934 -1.359 RESID 59 (V): H 8.828 8.828 8.712 0.116 RESID 60 (E): N 128.557 128.557 129.740 -1.183 RESID 60 (E): HA 4.851 4.851 4.404 0.447 RESID 60 (E): C 176.210 176.210 175.248 0.962 RESID 60 (E): CA 53.842 53.842 57.291 -3.449 RESID 60 (E): CB 33.103 33.103 30.647 2.456 RESID 60 (E): H 8.774 8.774 8.751 0.023 RESID 61 (F): N 126.659 126.659 122.594 4.065 RESID 61 (F): HA 4.916 4.916 4.595 0.321 RESID 61 (F): C 176.011 176.011 175.709 0.302 RESID 61 (F): CA 58.586 58.586 57.922 0.664 RESID 61 (F): CB 41.038 41.038 42.114 -1.076 RESID 61 (F): H 9.340 9.340 8.593 0.747 RESID 62 (V): N 118.280 118.280 118.898 -0.618 RESID 62 (V): HA 3.743 3.743 3.970 -0.227 RESID 62 (V): C 176.097 176.097 175.728 0.369 RESID 62 (V): CA 65.785 65.785 63.786 1.999 RESID 62 (V): CB 32.811 32.811 32.092 0.719 RESID 62 (V): H 8.184 8.184 7.731 0.453 RESID 63 (D): N 118.269 118.269 118.316 -0.047 RESID 63 (D): HA 5.192 5.192 4.888 0.304 RESID 63 (D): C 176.648 176.648 176.033 0.615 RESID 63 (D): CA 52.639 52.639 53.455 -0.816 RESID 63 (D): CB 44.569 44.569 43.805 0.764 RESID 63 (D): H 8.708 8.708 8.017 0.691 RESID 64 (V): N 121.961 121.961 124.244 -2.283 RESID 64 (V): HA 3.811 3.811 3.835 -0.024 RESID 64 (V): C 178.439 178.439 177.037 1.402 RESID 64 (V): CA 64.819 64.819 64.967 -0.148 RESID 64 (V): CB 32.050 32.050 32.210 -0.160 RESID 64 (V): H 8.609 8.609 8.721 -0.112 RESID 65 (S): N 115.305 115.305 115.903 -0.598 RESID 65 (S): HA 4.143 4.143 4.184 -0.042 RESID 65 (S): C 176.285 176.285 175.985 0.300 RESID 65 (S): CA 60.158 60.158 61.155 -0.997 RESID 65 (S): CB 62.066 62.066 62.878 -0.812 RESID 65 (S): H 8.492 8.492 8.630 -0.138 RESID 66 (S): N 116.053 116.053 117.137 -1.084 RESID 66 (S): HA 4.024 4.024 4.256 -0.232 RESID 66 (S): C 174.528 174.528 175.115 -0.587 RESID 66 (S): CA 60.749 60.749 59.539 1.210 RESID 66 (S): CB 63.063 63.063 62.767 0.296 RESID 66 (S): H 7.414 7.414 7.981 -0.567 RESID 67 (V): N 119.830 119.830 122.946 -3.116 RESID 67 (V): HA 3.320 3.320 3.563 -0.243 RESID 67 (V): CA 69.038 69.038 68.731 0.307 RESID 67 (V): CB 29.198 29.198 29.741 -0.543 RESID 67 (V): H 7.611 7.611 7.631 -0.020 RESID 68 (P): HA 4.265 4.265 4.298 -0.033 RESID 68 (P): C 180.457 180.457 178.194 2.263 RESID 68 (P): CA 65.072 65.072 65.332 -0.260 RESID 68 (P): CB 30.738 30.738 31.305 -0.567 RESID 69 (L): N 115.334 115.334 121.077 -5.743 RESID 69 (L): HA 4.099 4.099 3.995 0.104 RESID 69 (L): C 179.450 179.450 178.117 1.333 RESID 69 (L): CA 56.442 56.442 57.377 -0.935 RESID 69 (L): CB 41.122 41.122 41.308 -0.186 RESID 69 (L): H 6.284 6.284 7.354 -1.070 RESID 70 (A): N 122.703 122.703 121.049 1.654 RESID 70 (A): HA 4.175 4.175 4.090 0.085 RESID 70 (A): C 180.611 180.611 180.529 0.082 RESID 70 (A): CA 54.895 54.895 54.838 0.057 RESID 70 (A): CB 19.544 19.544 17.898 1.646 RESID 70 (A): H 8.342 8.342 7.859 0.483 RESID 71 (I): N 118.692 118.692 119.356 -0.664 RESID 71 (I): HA 4.265 4.265 3.695 0.570 RESID 71 (I): C 179.971 179.971 178.229 1.742 RESID 71 (I): CA 65.117 65.117 64.745 0.372 RESID 71 (I): CB 38.600 38.600 37.701 0.899 RESID 71 (I): H 8.255 8.255 7.539 0.716 RESID 72 (G): N 106.417 106.417 105.692 0.725 RESID 72 (G): C 174.590 174.590 175.017 -0.427 RESID 72 (G): CA 45.891 45.891 46.555 -0.664 RESID 72 (G): H 7.635 7.635 8.097 -0.462 RESID 73 (L): N 120.383 120.383 119.203 1.180 RESID 73 (L): HA 4.411 4.411 4.730 -0.319 RESID 73 (L): C 176.338 176.338 177.927 -1.589 RESID 73 (L): CA 54.949 54.949 54.014 0.935 RESID 73 (L): CB 40.593 40.593 42.729 -2.136 RESID 73 (L): H 7.767 7.767 7.372 0.395 RESID 74 (T): N 115.157 115.157 116.836 -1.679 RESID 74 (T): HA 4.060 4.060 4.244 -0.184 RESID 74 (T): C 175.656 175.656 175.898 -0.242 RESID 74 (T): CA 66.177 66.177 66.207 -0.030 RESID 74 (T): CB 69.821 69.821 68.871 0.950 RESID 74 (T): H 7.731 7.731 7.556 0.175 RESID 75 (G): N 117.587 117.587 107.241 10.346 RESID 75 (G): CA 44.625 44.625 44.467 0.158 RESID 75 (G): H 9.519 9.519 8.370 1.149 RESID 76 (Q): N 120.027 120.027 119.747 0.280 RESID 76 (Q): HA 4.314 4.314 4.667 -0.353 RESID 76 (Q): C 175.015 175.015 174.677 0.338 RESID 76 (Q): CA 55.819 55.819 54.543 1.276 RESID 76 (Q): CB 28.220 28.220 31.165 -2.945 RESID 76 (Q): H 8.319 8.319 7.817 0.502 RESID 77 (R): N 118.759 118.759 117.300 1.459 RESID 77 (R): HA 4.131 4.131 4.635 -0.504 RESID 77 (R): C 176.209 176.209 175.655 0.554 RESID 77 (R): CA 56.091 56.091 55.556 0.535 RESID 77 (R): CB 31.364 31.364 30.748 0.616 RESID 77 (R): H 8.544 8.544 8.515 0.028 RESID 78 (V): N 123.886 123.886 127.050 -3.164 RESID 78 (V): HA 3.835 3.835 3.775 0.060 RESID 78 (V): C 176.570 176.570 175.953 0.617 RESID 78 (V): CA 61.470 61.470 63.489 -2.019 RESID 78 (V): CB 32.202 32.202 31.533 0.669 RESID 78 (V): H 8.015 8.015 7.957 0.058 RESID 79 (L): N 129.331 129.331 128.366 0.965 RESID 79 (L): HA 3.832 3.832 3.969 -0.137 RESID 79 (L): CA 55.773 55.773 55.198 0.575 RESID 79 (L): CB 39.541 39.541 39.055 0.486 RESID 79 (L): H 9.570 9.570 8.832 0.738 RESID 80 (G): N 100.301 100.301 105.206 -4.905 RESID 80 (G): CA 45.229 45.229 45.076 0.153 RESID 80 (G): H 8.316 8.316 7.847 0.469 RESID 81 (V): N 122.763 122.763 119.780 2.983 RESID 81 (V): HA 4.637 4.637 4.348 0.289 RESID 81 (V): CA 59.355 59.355 58.836 0.519 RESID 81 (V): CB 34.897 34.897 33.274 1.623 RESID 81 (V): H 7.632 7.632 7.540 0.092 RESID 82 (P): HA 4.332 4.332 4.696 -0.364 RESID 82 (P): C 175.005 175.005 175.546 -0.541 RESID 82 (P): CA 62.503 62.503 62.008 0.495 RESID 82 (P): CB 31.280 31.280 32.812 -1.532 RESID 83 (I): N 126.022 126.022 117.053 8.969 RESID 83 (I): HA 4.626 4.626 4.408 0.218 RESID 83 (I): C 175.679 175.679 174.258 1.421 RESID 83 (I): CA 60.969 60.969 58.730 2.240 RESID 83 (I): CB 40.913 40.913 41.162 -0.249 RESID 83 (I): H 8.391 8.391 7.641 0.750 RESID 84 (I): N 125.284 125.284 122.724 2.560 RESID 84 (I): HA 4.433 4.433 4.518 -0.085 RESID 84 (I): C 174.418 174.418 177.594 -3.176 RESID 84 (I): CA 61.313 61.313 59.670 1.643 RESID 84 (I): CB 39.900 39.900 38.538 1.362 RESID 84 (I): H 7.842 7.842 8.503 -0.661 RESID 85 (V): N 128.143 128.143 117.297 10.846 RESID 85 (V): HA 3.617 3.617 3.923 -0.306 RESID 85 (V): CA 64.887 64.887 64.099 0.788 RESID 85 (V): CB 34.069 34.069 32.105 1.964 RESID 85 (V): H 8.400 8.400 8.509 -0.109 RESID 86 (Q): N 122.965 122.965 119.865 3.100 RESID 86 (Q): HA 4.903 4.903 4.110 0.793 RESID 86 (Q): C 175.590 175.590 176.381 -0.791 RESID 86 (Q): CA 60.756 60.756 57.539 3.217 RESID 86 (Q): CB 34.013 34.013 28.820 5.193 RESID 86 (Q): H 9.242 9.242 8.047 1.195 RESID 87 (A): N 123.174 123.174 119.382 3.792 RESID 87 (A): HA 4.356 4.356 4.029 0.327 RESID 87 (A): C 178.095 178.095 176.370 1.725 RESID 87 (A): CA 52.825 52.825 52.082 0.743 RESID 87 (A): CB 18.534 18.534 18.057 0.477 RESID 87 (A): H 8.907 8.907 8.266 0.641 RESID 88 (S): N 114.952 114.952 112.417 2.535 RESID 88 (S): HA 4.294 4.294 3.953 0.341 RESID 88 (S): C 175.470 175.470 173.625 1.845 RESID 88 (S): CA 59.617 59.617 59.849 -0.232 RESID 88 (S): CB 63.409 63.409 63.090 0.319 RESID 88 (S): H 8.343 8.343 8.535 -0.192 RESID 89 (Q): N 121.151 121.151 120.708 0.443 RESID 89 (Q): HA 4.313 4.313 4.493 -0.180 RESID 89 (Q): C 175.838 175.838 174.367 1.471 RESID 89 (Q): CA 55.286 55.286 55.103 0.183 RESID 89 (Q): CB 29.333 29.333 30.431 -1.098 RESID 89 (Q): H 8.348 8.348 8.290 0.058 RESID 90 (A): N 124.942 124.942 120.036 4.906 RESID 90 (A): HA 4.203 4.203 4.600 -0.397 RESID 90 (A): C 178.381 178.381 177.352 1.029 RESID 90 (A): CA 52.762 52.762 51.457 1.305 RESID 90 (A): CB 19.071 19.071 21.383 -2.312 RESID 90 (A): H 8.245 8.245 8.332 -0.087 RESID 91 (E): N 119.604 119.604 120.908 -1.304 RESID 91 (E): HA 4.153 4.153 4.260 -0.107 RESID 91 (E): C 176.986 176.986 175.670 1.316 RESID 91 (E): CA 56.535 56.535 56.456 0.079 RESID 91 (E): CB 30.029 30.029 27.971 2.058 RESID 91 (E): H 8.414 8.414 8.823 -0.409 RESID 92 (K): N 121.284 121.284 119.912 1.372 RESID 92 (K): HA 4.290 4.290 4.621 -0.331 RESID 92 (K): C 176.699 176.699 175.383 1.316 RESID 92 (K): CA 56.042 56.042 55.422 0.620 RESID 92 (K): CB 32.705 32.705 34.485 -1.780 RESID 92 (K): H 8.212 8.212 7.923 0.289 RESID 93 (N): N 119.221 119.221 120.566 -1.345 RESID 93 (N): HA 4.700 4.700 4.843 -0.143 RESID 93 (N): C 174.424 174.424 174.563 -0.139 RESID 93 (N): CA 53.110 53.110 52.927 0.183 RESID 93 (N): CB 38.726 38.726 40.211 -1.485 RESID 93 (N): H 8.370 8.370 8.475 -0.105 N HA C CA CB H RESID 3 (M): ----- -0.139 0.667 0.766 0.653 ----- RESID 4 (N): -1.022 -0.032 -0.021 -0.533 -0.442 0.058 RESID 5 (L): 3.604 0.484 2.220 -1.002 0.691 -0.404 RESID 6 (T): 1.311 -0.138 ----- 0.102 -1.155 0.624 RESID 7 (P): ----- -0.024 ----- -0.237 -0.173 ----- RESID 8 (E): -1.200 0.089 ----- -1.015 -0.209 -0.215 RESID 9 (E): 2.474 -0.023 0.944 -0.859 1.214 -0.314 RESID 10 (R): 1.347 -0.159 3.192 0.814 -0.266 0.170 RESID 11 (D): 4.176 -0.163 1.323 0.762 -1.384 0.728 RESID 12 (A): -1.632 0.070 -1.657 0.163 -0.019 -0.200 RESID 13 (R): -4.140 0.277 -1.958 -1.277 1.204 -0.421 RESID 14 (T): 1.579 1.173 -0.538 -2.841 0.904 -0.163 RESID 15 (V): -6.336 0.629 -1.072 -1.810 0.696 0.268 RESID 16 (F): -5.656 0.326 -0.841 -2.925 1.221 1.147 RESID 17 (C): 3.121 0.952 -0.284 -0.454 -0.666 0.892 RESID 18 (M): -2.276 0.540 -1.441 -2.728 -1.291 0.315 RESID 19 (Q): -5.159 -0.733 -0.739 2.095 -1.811 0.675 RESID 20 (L): -4.227 0.084 0.864 -2.725 0.964 0.215 RESID 21 (A): 2.319 -0.474 1.113 0.598 -1.001 1.405 RESID 22 (A): 2.785 -0.153 1.210 0.325 -0.277 0.140 RESID 23 (R): -5.765 -0.193 1.170 0.758 -1.089 -0.390 RESID 24 (I): 0.933 -0.250 -2.794 0.085 -0.376 -0.148 RESID 25 (R): 0.589 0.139 ----- -0.388 0.115 0.918 RESID 26 (P): ----- -0.072 ----- 0.799 -0.528 ----- RESID 27 (R): -3.808 -0.009 1.220 -0.762 -0.030 0.027 RESID 28 (D): -2.860 0.051 1.727 0.329 1.231 -0.141 RESID 29 (L): -0.465 0.231 0.086 0.294 0.802 -0.646 RESID 30 (E): 0.870 -0.391 0.483 0.643 0.293 0.947 RESID 31 (E): -1.660 -0.045 0.470 0.013 0.316 -0.073 RESID 32 (F): -2.042 0.276 0.156 -0.092 1.494 0.224 RESID 33 (F): -2.085 0.098 -1.132 2.429 0.323 0.399 RESID 34 (S): 0.154 0.467 -1.183 0.275 0.194 -0.119 RESID 35 (T): -1.837 -0.106 0.890 -0.668 -0.367 -0.609 RESID 36 (V): -0.639 0.091 0.791 -1.199 -0.656 0.069 RESID 37 (G): -0.809 ----- ----- -0.405 ----- 0.169 RESID 38 (K): -1.494 0.077 ----- 1.108 -1.869 0.111 RESID 39 (V): 4.505 0.357 ----- -0.307 0.990 0.608 RESID 40 (R): 2.729 -0.114 0.243 -0.065 -0.238 0.741 RESID 41 (D): 1.225 0.030 0.071 0.316 0.715 0.037 RESID 42 (V): 2.325 0.213 -0.894 -0.247 0.688 -0.409 RESID 43 (R): -0.233 -0.025 -0.161 -0.401 1.409 0.285 RESID 44 (M): 3.947 0.269 0.626 -3.172 -0.462 0.917 RESID 45 (I): 2.107 0.108 -0.341 -0.339 -0.938 0.112 RESID 46 (S): -3.183 0.300 0.067 -1.116 1.856 -0.153 RESID 47 (D): -2.593 -0.007 2.228 -0.572 -0.096 0.470 RESID 48 (R): 3.473 -0.203 0.732 2.152 -1.312 0.312 RESID 49 (N): -2.976 0.338 -0.434 -1.569 0.769 -0.390 RESID 50 (S): 1.758 0.129 0.436 -1.006 0.486 -0.047 RESID 51 (R): 4.263 -0.099 1.605 0.282 -3.159 0.709 RESID 52 (R): -0.021 0.323 ----- -0.939 3.476 -0.393 RESID 53 (S): 0.656 0.149 ----- -0.744 0.486 -0.332 RESID 54 (K): 5.069 0.568 ----- -1.617 2.023 1.140 RESID 55 (G): 4.775 ----- 0.021 1.389 ----- 0.388 RESID 56 (I): -3.761 0.169 1.391 0.379 0.180 -0.306 RESID 57 (A): -0.429 -0.086 -0.083 -0.064 1.395 0.744 RESID 58 (Y): 1.815 0.045 1.037 0.307 -2.254 -0.039 RESID 59 (V): 2.013 -0.472 -2.028 0.678 -1.359 0.116 RESID 60 (E): -1.183 0.447 0.962 -3.449 2.456 0.023 RESID 61 (F): 4.065 0.321 0.302 0.664 -1.076 0.747 RESID 62 (V): -0.618 -0.227 0.369 1.999 0.719 0.453 RESID 63 (D): -0.047 0.304 0.615 -0.816 0.764 0.691 RESID 64 (V): -2.283 -0.024 1.402 -0.148 -0.160 -0.112 RESID 65 (S): -0.598 -0.042 0.300 -0.997 -0.812 -0.138 RESID 66 (S): -1.084 -0.232 -0.587 1.210 0.296 -0.567 RESID 67 (V): -3.116 -0.243 ----- 0.307 -0.543 -0.020 RESID 68 (P): ----- -0.033 2.263 -0.260 -0.567 ----- RESID 69 (L): -5.743 0.104 1.333 -0.935 -0.186 -1.070 RESID 70 (A): 1.654 0.085 0.082 0.057 1.646 0.483 RESID 71 (I): -0.664 0.570 1.742 0.372 0.899 0.716 RESID 72 (G): 0.725 ----- -0.427 -0.664 ----- -0.462 RESID 73 (L): 1.180 -0.319 -1.589 0.935 -2.136 0.395 RESID 74 (T): -1.679 -0.184 -0.242 -0.030 0.950 0.175 RESID 75 (G): 10.346 ----- ----- 0.158 ----- 1.149 RESID 76 (Q): 0.280 -0.353 0.338 1.276 -2.945 0.502 RESID 77 (R): 1.459 -0.504 0.554 0.535 0.616 0.028 RESID 78 (V): -3.164 0.060 0.617 -2.019 0.669 0.058 RESID 79 (L): 0.965 -0.137 ----- 0.575 0.486 0.738 RESID 80 (G): -4.905 ----- ----- 0.153 ----- 0.469 RESID 81 (V): 2.983 0.289 ----- 0.519 1.623 0.092 RESID 82 (P): ----- -0.364 -0.541 0.495 -1.532 ----- RESID 83 (I): 8.969 0.218 1.421 2.240 -0.249 0.750 RESID 84 (I): 2.560 -0.085 -3.176 1.643 1.362 -0.661 RESID 85 (V): 10.846 -0.306 ----- 0.788 1.964 -0.109 RESID 86 (Q): 3.100 0.793 -0.791 3.217 5.193 1.195 RESID 87 (A): 3.792 0.327 1.725 0.743 0.477 0.641 RESID 88 (S): 2.535 0.341 1.845 -0.232 0.319 -0.192 RESID 89 (Q): 0.443 -0.180 1.471 0.183 -1.098 0.058 RESID 90 (A): 4.906 -0.397 1.029 1.305 -2.312 -0.087 RESID 91 (E): -1.304 -0.107 1.316 0.079 2.058 -0.409 RESID 92 (K): 1.372 -0.331 1.316 0.620 -1.780 0.289 RESID 93 (N): -1.345 -0.143 -0.139 0.183 -1.485 -0.105 DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 86 Average Difference: -0.373 +/- 3.346 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 87 Average Difference: -0.053 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 75 Average Difference: -0.321 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 92 Average Difference: 0.060 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.344 ppm Count: 87 Average Difference: -0.098 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 86 Average Difference: -0.185 +/- 0.499 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.688 0.005 RESID 2 (H): C 175.244 175.244 175.426 -0.182 RESID 2 (H): CA 55.849 55.849 56.803 -0.954 RESID 2 (H): CB 30.165 30.165 30.963 -0.798 RESID 3 (M): HA 4.464 4.464 4.632 -0.168 RESID 3 (M): C 175.896 175.896 175.565 0.331 RESID 3 (M): CA 55.188 55.188 55.402 -0.214 RESID 3 (M): CB 32.736 32.736 33.799 -1.063 RESID 4 (N): N 120.610 120.610 120.496 0.114 RESID 4 (N): HA 4.752 4.752 5.094 -0.342 RESID 4 (N): C 175.033 175.033 173.567 1.466 RESID 4 (N): CA 52.728 52.728 53.037 -0.309 RESID 4 (N): CB 38.604 38.604 40.509 -1.905 RESID 4 (N): H 8.564 8.564 8.332 0.232 RESID 5 (L): N 122.314 122.314 119.041 3.273 RESID 5 (L): HA 4.610 4.610 4.739 -0.129 RESID 5 (L): C 178.178 178.178 175.367 2.811 RESID 5 (L): CA 54.305 54.305 55.281 -0.976 RESID 5 (L): CB 43.343 43.343 44.296 -0.953 RESID 5 (L): H 8.046 8.046 8.324 -0.278 RESID 6 (T): N 115.483 115.483 116.559 -1.076 RESID 6 (T): HA 4.626 4.626 4.706 -0.080 RESID 6 (T): CA 60.039 60.039 58.878 1.161 RESID 6 (T): CB 68.119 68.119 69.719 -1.600 RESID 6 (T): H 8.948 8.948 8.183 0.765 RESID 7 (P): HA 4.143 4.143 4.214 -0.071 RESID 7 (P): CA 65.573 65.573 65.348 0.225 RESID 7 (P): CB 31.640 31.640 32.044 -0.404 RESID 8 (E): N 116.691 116.691 118.183 -1.492 RESID 8 (E): HA 4.111 4.111 4.016 0.095 RESID 8 (E): CA 59.572 59.572 59.158 0.414 RESID 8 (E): CB 28.889 28.889 29.137 -0.248 RESID 8 (E): H 8.753 8.753 7.858 0.895 RESID 9 (E): N 121.235 121.235 119.857 1.378 RESID 9 (E): HA 4.041 4.041 4.023 0.018 RESID 9 (E): C 180.194 180.194 178.255 1.939 RESID 9 (E): CA 58.527 58.527 59.503 -0.976 RESID 9 (E): CB 30.566 30.566 29.173 1.393 RESID 9 (E): H 7.823 7.823 8.479 -0.656 RESID 10 (R): N 120.373 120.373 116.585 3.788 RESID 10 (R): HA 3.887 3.887 4.086 -0.199 RESID 10 (R): C 180.714 180.714 177.617 3.097 RESID 10 (R): CA 59.785 59.785 58.663 1.122 RESID 10 (R): CB 29.871 29.871 30.029 -0.158 RESID 10 (R): H 8.363 8.363 7.865 0.498 RESID 11 (D): N 123.103 123.103 118.747 4.356 RESID 11 (D): HA 4.314 4.314 4.565 -0.251 RESID 11 (D): C 179.081 179.081 177.293 1.788 RESID 11 (D): CA 57.683 57.683 56.110 1.573 RESID 11 (D): CB 40.022 40.022 41.225 -1.204 RESID 11 (D): H 8.709 8.709 7.415 1.294 RESID 12 (A): N 119.926 119.926 122.762 -2.836 RESID 12 (A): HA 4.243 4.243 4.070 0.173 RESID 12 (A): C 177.593 177.593 178.159 -0.566 RESID 12 (A): CA 53.808 53.808 54.478 -0.670 RESID 12 (A): CB 18.341 18.341 19.393 -1.052 RESID 12 (A): H 7.615 7.615 7.804 -0.189 RESID 13 (R): N 113.504 113.504 116.429 -2.925 RESID 13 (R): HA 4.427 4.427 3.966 0.461 RESID 13 (R): C 174.905 174.905 174.453 0.452 RESID 13 (R): CA 55.588 55.588 56.648 -1.060 RESID 13 (R): CB 30.789 30.789 27.705 3.084 RESID 13 (R): H 7.204 7.204 7.813 -0.609 RESID 14 (T): N 117.103 117.103 112.526 4.577 RESID 14 (T): HA 5.589 5.589 5.576 0.013 RESID 14 (T): C 174.610 174.610 174.111 0.499 RESID 14 (T): CA 61.993 61.993 60.276 1.717 RESID 14 (T): CB 70.185 70.185 72.686 -2.501 RESID 14 (T): H 7.685 7.685 8.115 -0.430 RESID 15 (V): N 117.127 117.127 118.958 -1.831 RESID 15 (V): HA 5.080 5.080 4.488 0.592 RESID 15 (V): C 173.786 173.786 173.979 -0.193 RESID 15 (V): CA 58.585 58.585 60.132 -1.547 RESID 15 (V): CB 33.823 33.823 33.374 0.449 RESID 15 (V): H 9.154 9.154 8.890 0.264 RESID 16 (F): N 122.697 122.697 129.301 -6.604 RESID 16 (F): HA 5.183 5.183 4.818 0.365 RESID 16 (F): C 174.520 174.520 175.631 -1.111 RESID 16 (F): CA 54.981 54.981 55.017 -0.036 RESID 16 (F): CB 42.266 42.266 37.582 4.684 RESID 16 (F): H 9.359 9.359 8.867 0.492 RESID 17 (C): N 122.356 122.356 128.321 -5.965 RESID 17 (C): HA 5.567 5.567 4.306 1.261 RESID 17 (C): C 173.018 173.018 174.037 -1.019 RESID 17 (C): CA 55.708 55.708 58.853 -3.145 RESID 17 (C): CB 30.776 30.776 26.692 4.084 RESID 17 (C): H 8.931 8.931 8.986 -0.055 RESID 18 (M): N 117.884 117.884 122.589 -4.705 RESID 18 (M): HA 4.846 4.846 3.949 0.897 RESID 18 (M): C 173.706 173.706 175.224 -1.518 RESID 18 (M): CA 53.623 53.623 55.665 -2.042 RESID 18 (M): CB 31.772 31.772 31.991 -0.219 RESID 18 (M): H 8.818 8.818 7.582 1.236 RESID 19 (Q): N 115.022 115.022 118.961 -3.939 RESID 19 (Q): HA 3.698 3.698 4.385 -0.687 RESID 19 (Q): C 173.403 173.403 174.538 -1.135 RESID 19 (Q): CA 57.009 57.009 54.157 2.853 RESID 19 (Q): CB 27.922 27.922 29.472 -1.550 RESID 19 (Q): H 8.463 8.463 7.950 0.513 RESID 20 (L): N 116.032 116.032 121.181 -5.149 RESID 20 (L): HA 4.254 4.254 4.339 -0.085 RESID 20 (L): C 177.827 177.827 176.887 0.940 RESID 20 (L): CA 52.595 52.595 54.455 -1.860 RESID 20 (L): CB 43.258 43.258 42.860 0.398 RESID 20 (L): H 7.685 7.685 7.278 0.407 RESID 21 (A): N 125.644 125.644 125.542 0.102 RESID 21 (A): HA 4.145 4.145 4.273 -0.128 RESID 21 (A): C 178.868 178.868 178.117 0.751 RESID 21 (A): CA 51.661 51.661 52.316 -0.655 RESID 21 (A): CB 19.354 19.354 19.735 -0.381 RESID 21 (A): H 9.473 9.473 8.534 0.939 RESID 22 (A): N 124.495 124.495 124.391 0.104 RESID 22 (A): HA 4.109 4.109 4.206 -0.097 RESID 22 (A): C 179.705 179.705 178.452 1.253 RESID 22 (A): CA 54.560 54.560 53.687 0.873 RESID 22 (A): CB 18.358 18.358 18.545 -0.187 RESID 22 (A): H 8.583 8.583 8.683 -0.100 RESID 23 (R): N 111.716 111.716 117.386 -5.670 RESID 23 (R): HA 4.368 4.368 4.522 -0.154 RESID 23 (R): C 176.243 176.243 176.146 0.097 RESID 23 (R): CA 55.136 55.136 55.137 -0.001 RESID 23 (R): CB 29.161 29.161 30.514 -1.353 RESID 23 (R): H 7.905 7.905 7.877 0.028 RESID 24 (I): N 121.734 121.734 122.323 -0.589 RESID 24 (I): HA 3.892 3.892 3.822 0.070 RESID 24 (I): C 173.297 173.297 175.698 -2.401 RESID 24 (I): CA 61.336 61.336 62.071 -0.735 RESID 24 (I): CB 38.751 38.751 38.605 0.146 RESID 24 (I): H 7.270 7.270 7.379 -0.109 RESID 25 (R): N 125.810 125.810 127.522 -1.712 RESID 25 (R): HA 4.955 4.955 4.644 0.311 RESID 25 (R): CA 52.417 52.417 54.385 -1.968 RESID 25 (R): CB 30.964 30.964 30.547 0.417 RESID 25 (R): H 8.994 8.994 8.319 0.675 RESID 26 (P): HA 4.060 4.060 4.248 -0.188 RESID 26 (P): CA 66.672 66.672 65.653 1.020 RESID 26 (P): CB 31.460 31.460 32.099 -0.639 RESID 27 (R): N 114.118 114.118 117.574 -3.456 RESID 27 (R): HA 4.240 4.240 4.126 0.114 RESID 27 (R): C 178.376 178.376 177.358 1.018 RESID 27 (R): CA 58.115 58.115 58.866 -0.751 RESID 27 (R): CB 29.541 29.541 29.729 -0.188 RESID 27 (R): H 8.362 8.362 8.505 -0.143 RESID 28 (D): N 116.954 116.954 120.516 -3.562 RESID 28 (D): HA 4.461 4.461 4.386 0.075 RESID 28 (D): C 180.328 180.328 178.521 1.807 RESID 28 (D): CA 57.527 57.527 57.183 0.344 RESID 28 (D): CB 41.564 41.564 40.242 1.322 RESID 28 (D): H 7.688 7.688 7.726 -0.038 RESID 29 (L): N 117.931 117.931 118.779 -0.848 RESID 29 (L): HA 4.317 4.317 4.109 0.208 RESID 29 (L): C 178.541 178.541 178.943 -0.402 RESID 29 (L): CA 56.849 56.849 57.554 -0.705 RESID 29 (L): CB 41.772 41.772 41.411 0.361 RESID 29 (L): H 7.173 7.173 7.763 -0.590 RESID 30 (E): N 121.321 121.321 117.507 3.814 RESID 30 (E): HA 3.788 3.788 4.205 -0.417 RESID 30 (E): C 179.497 179.497 178.672 0.825 RESID 30 (E): CA 60.299 60.299 59.138 1.161 RESID 30 (E): CB 29.672 29.672 28.946 0.726 RESID 30 (E): H 8.632 8.632 7.884 0.748 RESID 31 (E): N 118.162 118.162 118.960 -0.798 RESID 31 (E): HA 4.067 4.067 4.164 -0.097 RESID 31 (E): C 179.635 179.635 178.057 1.578 RESID 31 (E): CA 59.357 59.357 58.264 1.093 RESID 31 (E): CB 29.496 29.496 29.234 0.262 RESID 31 (E): H 8.405 8.405 8.245 0.160 RESID 32 (F): N 120.127 120.127 119.270 0.857 RESID 32 (F): HA 4.353 4.353 4.117 0.236 RESID 32 (F): C 177.183 177.183 176.388 0.795 RESID 32 (F): CA 60.941 60.941 59.604 1.337 RESID 32 (F): CB 39.922 39.922 38.583 1.339 RESID 32 (F): H 7.767 7.767 7.435 0.332 RESID 33 (F): N 112.879 112.879 116.305 -3.426 RESID 33 (F): HA 4.251 4.251 4.311 -0.060 RESID 33 (F): C 177.304 177.304 177.134 0.170 RESID 33 (F): CA 61.179 61.179 58.262 2.917 RESID 33 (F): CB 38.580 38.580 39.267 -0.686 RESID 33 (F): H 8.489 8.489 7.244 1.245 RESID 34 (S): N 115.870 115.870 115.505 0.365 RESID 34 (S): HA 5.119 5.119 4.544 0.575 RESID 34 (S): C 175.464 175.464 176.818 -1.354 RESID 34 (S): CA 61.268 61.268 60.535 0.733 RESID 34 (S): CB 62.915 62.915 62.870 0.045 RESID 34 (S): H 7.997 7.997 8.420 -0.423 RESID 35 (T): N 110.934 110.934 116.582 -5.648 RESID 35 (T): HA 4.147 4.147 4.172 -0.025 RESID 35 (T): C 176.410 176.410 175.101 1.309 RESID 35 (T): CA 63.756 63.756 64.491 -0.735 RESID 35 (T): CB 68.802 68.802 69.164 -0.362 RESID 35 (T): H 7.188 7.188 8.130 -0.942 RESID 36 (V): N 111.644 111.644 114.808 -3.164 RESID 36 (V): HA 4.623 4.623 4.563 0.060 RESID 36 (V): C 176.046 176.046 173.991 2.055 RESID 36 (V): CA 60.472 60.472 61.195 -0.723 RESID 36 (V): CB 32.425 32.425 32.032 0.393 RESID 36 (V): H 7.665 7.665 7.685 -0.020 RESID 37 (G): N 109.343 109.343 108.499 0.844 RESID 37 (G): CA 45.269 45.269 45.669 -0.400 RESID 37 (G): H 7.640 7.640 7.490 0.150 RESID 38 (K): N 117.953 117.953 121.637 -3.684 RESID 38 (K): HA 4.539 4.539 4.682 -0.143 RESID 38 (K): CA 55.724 55.724 54.799 0.925 RESID 38 (K): CB 32.875 32.875 34.870 -1.994 RESID 38 (K): H 8.246 8.246 8.698 -0.452 RESID 39 (V): N 128.639 128.639 125.769 2.870 RESID 39 (V): HA 3.685 3.685 3.471 0.214 RESID 39 (V): CA 62.816 62.816 62.241 0.575 RESID 39 (V): CB 32.992 32.992 32.961 0.031 RESID 39 (V): H 9.126 9.126 8.532 0.594 RESID 40 (R): N 129.292 129.292 126.731 2.561 RESID 40 (R): HA 4.279 4.279 4.522 -0.243 RESID 40 (R): C 175.643 175.643 175.491 0.152 RESID 40 (R): CA 56.334 56.334 56.460 -0.126 RESID 40 (R): CB 31.660 31.660 32.353 -0.693 RESID 40 (R): H 9.573 9.573 8.852 0.721 RESID 41 (D): N 116.255 116.255 114.776 1.479 RESID 41 (D): HA 4.840 4.840 4.719 0.121 RESID 41 (D): C 173.674 173.674 173.489 0.185 RESID 41 (D): CA 53.705 53.705 53.746 -0.041 RESID 41 (D): CB 44.903 44.903 44.806 0.097 RESID 41 (D): H 7.762 7.762 8.034 -0.272 RESID 42 (V): N 122.442 122.442 119.651 2.791 RESID 42 (V): HA 4.635 4.635 4.364 0.271 RESID 42 (V): C 174.714 174.714 173.659 1.055 RESID 42 (V): CA 61.274 61.274 62.095 -0.821 RESID 42 (V): CB 34.832 34.832 33.335 1.497 RESID 42 (V): H 7.939 7.939 8.428 -0.489 RESID 43 (R): N 126.687 126.687 129.464 -2.777 RESID 43 (R): HA 4.765 4.765 4.833 -0.068 RESID 43 (R): C 175.278 175.278 174.946 0.332 RESID 43 (R): CA 54.378 54.378 54.762 -0.384 RESID 43 (R): CB 32.434 32.434 32.736 -0.302 RESID 43 (R): H 9.171 9.171 8.618 0.553 RESID 44 (M): N 123.092 123.092 118.744 4.348 RESID 44 (M): HA 4.906 4.906 4.947 -0.041 RESID 44 (M): C 176.360 176.360 175.226 1.134 RESID 44 (M): CA 53.152 53.152 54.557 -1.405 RESID 44 (M): CB 32.940 32.940 36.405 -3.465 RESID 44 (M): H 8.939 8.939 8.723 0.216 RESID 45 (I): N 124.146 124.146 122.457 1.689 RESID 45 (I): HA 4.460 4.460 4.375 0.085 RESID 45 (I): C 175.961 175.961 175.487 0.474 RESID 45 (I): CA 59.947 59.947 60.670 -0.723 RESID 45 (I): CB 38.193 38.193 36.035 2.158 RESID 45 (I): H 8.319 8.319 8.576 -0.257 RESID 46 (S): N 121.541 121.541 122.858 -1.317 RESID 46 (S): HA 4.709 4.709 4.390 0.319 RESID 46 (S): C 174.061 174.061 173.762 0.299 RESID 46 (S): CA 57.381 57.381 58.764 -1.383 RESID 46 (S): CB 64.273 64.273 62.803 1.470 RESID 46 (S): H 8.653 8.653 8.254 0.399 RESID 47 (D): N 123.132 123.132 126.099 -2.967 RESID 47 (D): HA 4.658 4.658 4.837 -0.179 RESID 47 (D): C 177.203 177.203 176.533 0.670 RESID 47 (D): CA 53.662 53.662 52.530 1.132 RESID 47 (D): CB 41.920 41.920 42.079 -0.159 RESID 47 (D): H 8.598 8.598 7.820 0.778 RESID 48 (R): N 122.881 122.881 118.689 4.192 RESID 48 (R): HA 4.207 4.207 4.114 0.093 RESID 48 (R): C 177.090 177.090 176.745 0.345 RESID 48 (R): CA 57.206 57.206 58.323 -1.117 RESID 48 (R): CB 29.775 29.775 30.597 -0.822 RESID 48 (R): H 8.648 8.648 8.717 -0.069 RESID 49 (N): N 117.245 117.245 112.390 4.855 RESID 49 (N): HA 4.746 4.746 4.668 0.078 RESID 49 (N): C 175.822 175.822 175.413 0.409 RESID 49 (N): CA 53.592 53.592 54.106 -0.514 RESID 49 (N): CB 38.910 38.910 39.452 -0.542 RESID 49 (N): H 8.502 8.502 8.664 -0.162 RESID 50 (S): N 114.891 114.891 116.270 -1.379 RESID 50 (S): HA 4.429 4.429 4.032 0.397 RESID 50 (S): C 175.339 175.339 174.701 0.638 RESID 50 (S): CA 58.396 58.396 61.244 -2.848 RESID 50 (S): CB 63.681 63.681 62.727 0.954 RESID 50 (S): H 8.158 8.158 8.591 -0.433 RESID 51 (R): N 120.957 120.957 120.062 0.895 RESID 51 (R): HA 4.289 4.289 4.445 -0.156 RESID 51 (R): C 176.845 176.845 175.852 0.993 RESID 51 (R): CA 56.672 56.672 55.611 1.062 RESID 51 (R): CB 29.620 29.620 31.862 -2.242 RESID 51 (R): H 8.451 8.451 8.219 0.232 RESID 52 (R): N 119.405 119.405 120.018 -0.613 RESID 52 (R): HA 4.420 4.420 4.531 -0.111 RESID 52 (R): CA 55.765 55.765 55.884 -0.119 RESID 52 (R): CB 30.875 30.875 30.631 0.244 RESID 52 (R): H 8.159 8.159 8.351 -0.192 RESID 53 (S): N 116.328 116.328 114.392 1.936 RESID 53 (S): HA 4.492 4.492 4.243 0.249 RESID 53 (S): CA 58.142 58.142 59.937 -1.795 RESID 53 (S): CB 63.447 63.447 62.939 0.508 RESID 53 (S): H 8.370 8.370 8.362 0.008 RESID 54 (K): N 122.099 122.099 116.563 5.536 RESID 54 (K): HA 4.499 4.499 3.947 0.552 RESID 54 (K): CA 55.563 55.563 57.098 -1.535 RESID 54 (K): CB 33.079 33.079 31.292 1.787 RESID 54 (K): H 8.374 8.374 8.567 -0.193 RESID 55 (G): N 109.513 109.513 104.883 4.630 RESID 55 (G): C 172.962 172.962 172.048 0.914 RESID 55 (G): CA 45.894 45.894 45.284 0.610 RESID 55 (G): H 8.592 8.592 7.666 0.926 RESID 56 (I): N 114.180 114.180 118.816 -4.636 RESID 56 (I): HA 5.012 5.012 5.322 -0.310 RESID 56 (I): C 175.172 175.172 173.600 1.572 RESID 56 (I): CA 58.731 58.731 59.342 -0.611 RESID 56 (I): CB 42.162 42.162 41.849 0.313 RESID 56 (I): H 7.618 7.618 7.965 -0.347 RESID 57 (A): N 121.556 121.556 126.148 -4.592 RESID 57 (A): HA 5.120 5.120 5.134 -0.014 RESID 57 (A): C 175.094 175.094 175.097 -0.003 RESID 57 (A): CA 50.699 50.699 51.209 -0.510 RESID 57 (A): CB 24.170 24.170 23.192 0.978 RESID 57 (A): H 8.308 8.308 8.576 -0.268 RESID 58 (Y): N 118.387 118.387 118.775 -0.388 RESID 58 (Y): HA 5.481 5.481 5.146 0.335 RESID 58 (Y): C 175.537 175.537 175.126 0.411 RESID 58 (Y): CA 56.514 56.514 56.127 0.387 RESID 58 (Y): CB 40.607 40.607 39.907 0.699 RESID 58 (Y): H 8.971 8.971 9.399 -0.428 RESID 59 (V): N 122.978 122.978 124.539 -1.561 RESID 59 (V): HA 4.376 4.376 4.290 0.086 RESID 59 (V): C 172.631 172.631 175.089 -2.458 RESID 59 (V): CA 61.217 61.217 61.458 -0.241 RESID 59 (V): CB 33.575 33.575 32.368 1.207 RESID 59 (V): H 8.828 8.828 8.669 0.159 RESID 60 (E): N 128.557 128.557 128.662 -0.105 RESID 60 (E): HA 4.851 4.851 4.929 -0.078 RESID 60 (E): C 176.210 176.210 175.533 0.677 RESID 60 (E): CA 53.842 53.842 55.110 -1.268 RESID 60 (E): CB 33.103 33.103 31.184 1.919 RESID 60 (E): H 8.774 8.774 8.648 0.126 RESID 61 (F): N 126.659 126.659 125.601 1.058 RESID 61 (F): HA 4.916 4.916 4.444 0.472 RESID 61 (F): C 176.011 176.011 175.962 0.049 RESID 61 (F): CA 58.586 58.586 59.221 -0.635 RESID 61 (F): CB 41.038 41.038 40.983 0.055 RESID 61 (F): H 9.340 9.340 9.171 0.169 RESID 62 (V): N 118.280 118.280 119.738 -1.458 RESID 62 (V): HA 3.743 3.743 3.990 -0.247 RESID 62 (V): C 176.097 176.097 175.546 0.551 RESID 62 (V): CA 65.785 65.785 64.130 1.655 RESID 62 (V): CB 32.811 32.811 32.486 0.325 RESID 62 (V): H 8.184 8.184 8.384 -0.200 RESID 63 (D): N 118.269 118.269 116.769 1.500 RESID 63 (D): HA 5.192 5.192 4.911 0.281 RESID 63 (D): C 176.648 176.648 176.314 0.334 RESID 63 (D): CA 52.639 52.639 52.356 0.283 RESID 63 (D): CB 44.569 44.569 43.873 0.696 RESID 63 (D): H 8.708 8.708 7.939 0.769 RESID 64 (V): N 121.961 121.961 121.965 -0.004 RESID 64 (V): HA 3.811 3.811 3.795 0.016 RESID 64 (V): C 178.439 178.439 177.125 1.314 RESID 64 (V): CA 64.819 64.819 64.492 0.327 RESID 64 (V): CB 32.050 32.050 32.431 -0.381 RESID 64 (V): H 8.609 8.609 8.616 -0.007 RESID 65 (S): N 115.305 115.305 114.910 0.395 RESID 65 (S): HA 4.143 4.143 4.127 0.016 RESID 65 (S): C 176.285 176.285 175.831 0.454 RESID 65 (S): CA 60.158 60.158 61.867 -1.710 RESID 65 (S): CB 62.066 62.066 62.653 -0.587 RESID 65 (S): H 8.492 8.492 8.303 0.189 RESID 66 (S): N 116.053 116.053 116.267 -0.214 RESID 66 (S): HA 4.024 4.024 4.204 -0.180 RESID 66 (S): C 174.528 174.528 174.996 -0.468 RESID 66 (S): CA 60.749 60.749 59.491 1.258 RESID 66 (S): CB 63.063 63.063 62.337 0.726 RESID 66 (S): H 7.414 7.414 7.648 -0.234 RESID 67 (V): N 119.830 119.830 122.530 -2.700 RESID 67 (V): HA 3.320 3.320 3.527 -0.207 RESID 67 (V): CA 69.038 69.038 68.154 0.884 RESID 67 (V): CB 29.198 29.198 29.509 -0.311 RESID 67 (V): H 7.611 7.611 7.463 0.148 RESID 68 (P): HA 4.265 4.265 4.209 0.056 RESID 68 (P): C 180.457 180.457 178.410 2.047 RESID 68 (P): CA 65.072 65.072 65.470 -0.398 RESID 68 (P): CB 30.738 30.738 31.397 -0.659 RESID 69 (L): N 115.334 115.334 119.277 -3.943 RESID 69 (L): HA 4.099 4.099 4.035 0.064 RESID 69 (L): C 179.450 179.450 178.711 0.739 RESID 69 (L): CA 56.442 56.442 57.183 -0.741 RESID 69 (L): CB 41.122 41.122 41.729 -0.607 RESID 69 (L): H 6.284 6.284 7.016 -0.732 RESID 70 (A): N 122.703 122.703 122.208 0.495 RESID 70 (A): HA 4.175 4.175 4.096 0.079 RESID 70 (A): C 180.611 180.611 179.915 0.696 RESID 70 (A): CA 54.895 54.895 55.130 -0.235 RESID 70 (A): CB 19.544 19.544 18.144 1.400 RESID 70 (A): H 8.342 8.342 7.724 0.618 RESID 71 (I): N 118.692 118.692 116.855 1.837 RESID 71 (I): HA 4.265 4.265 3.783 0.482 RESID 71 (I): C 179.971 179.971 178.152 1.819 RESID 71 (I): CA 65.117 65.117 64.221 0.896 RESID 71 (I): CB 38.600 38.600 37.394 1.206 RESID 71 (I): H 8.255 8.255 7.478 0.777 RESID 72 (G): N 106.417 106.417 107.368 -0.951 RESID 72 (G): C 174.590 174.590 174.719 -0.129 RESID 72 (G): CA 45.891 45.891 46.659 -0.768 RESID 72 (G): H 7.635 7.635 7.965 -0.330 RESID 73 (L): N 120.383 120.383 118.902 1.481 RESID 73 (L): HA 4.411 4.411 4.768 -0.357 RESID 73 (L): C 176.338 176.338 177.932 -1.594 RESID 73 (L): CA 54.949 54.949 54.000 0.949 RESID 73 (L): CB 40.593 40.593 42.579 -1.986 RESID 73 (L): H 7.767 7.767 7.665 0.102 RESID 74 (T): N 115.157 115.157 117.871 -2.714 RESID 74 (T): HA 4.060 4.060 4.075 -0.015 RESID 74 (T): C 175.656 175.656 176.245 -0.589 RESID 74 (T): CA 66.177 66.177 66.942 -0.765 RESID 74 (T): CB 69.821 69.821 68.962 0.859 RESID 74 (T): H 7.731 7.731 7.483 0.248 RESID 75 (G): N 117.587 117.587 107.272 10.315 RESID 75 (G): CA 44.625 44.625 44.590 0.035 RESID 75 (G): H 9.519 9.519 8.386 1.133 RESID 76 (Q): N 120.027 120.027 119.825 0.202 RESID 76 (Q): HA 4.314 4.314 4.326 -0.012 RESID 76 (Q): C 175.015 175.015 174.681 0.334 RESID 76 (Q): CA 55.819 55.819 56.149 -0.330 RESID 76 (Q): CB 28.220 28.220 29.985 -1.765 RESID 76 (Q): H 8.319 8.319 7.850 0.469 RESID 77 (R): N 118.759 118.759 116.437 2.322 RESID 77 (R): HA 4.131 4.131 4.489 -0.358 RESID 77 (R): C 176.209 176.209 175.002 1.207 RESID 77 (R): CA 56.091 56.091 54.881 1.210 RESID 77 (R): CB 31.364 31.364 32.655 -1.291 RESID 77 (R): H 8.544 8.544 8.371 0.173 RESID 78 (V): N 123.886 123.886 125.143 -1.257 RESID 78 (V): HA 3.835 3.835 4.028 -0.193 RESID 78 (V): C 176.570 176.570 175.945 0.625 RESID 78 (V): CA 61.470 61.470 61.972 -0.502 RESID 78 (V): CB 32.202 32.202 30.189 2.013 RESID 78 (V): H 8.015 8.015 8.349 -0.334 RESID 79 (L): N 129.331 129.331 127.405 1.926 RESID 79 (L): HA 3.832 3.832 3.972 -0.140 RESID 79 (L): CA 55.773 55.773 55.434 0.339 RESID 79 (L): CB 39.541 39.541 39.955 -0.414 RESID 79 (L): H 9.570 9.570 8.543 1.027 RESID 80 (G): N 100.301 100.301 103.038 -2.737 RESID 80 (G): CA 45.229 45.229 44.702 0.527 RESID 80 (G): H 8.316 8.316 8.030 0.286 RESID 81 (V): N 122.763 122.763 121.495 1.268 RESID 81 (V): HA 4.637 4.637 4.445 0.192 RESID 81 (V): CA 59.355 59.355 59.032 0.323 RESID 81 (V): CB 34.897 34.897 32.408 2.489 RESID 81 (V): H 7.632 7.632 7.525 0.107 RESID 82 (P): HA 4.332 4.332 4.628 -0.296 RESID 82 (P): C 175.005 175.005 175.558 -0.553 RESID 82 (P): CA 62.503 62.503 61.826 0.677 RESID 82 (P): CB 31.280 31.280 32.666 -1.386 RESID 83 (I): N 126.022 126.022 117.579 8.443 RESID 83 (I): HA 4.626 4.626 4.396 0.230 RESID 83 (I): C 175.679 175.679 174.395 1.284 RESID 83 (I): CA 60.969 60.969 58.447 2.522 RESID 83 (I): CB 40.913 40.913 41.480 -0.567 RESID 83 (I): H 8.391 8.391 7.651 0.740 RESID 84 (I): N 125.284 125.284 120.039 5.245 RESID 84 (I): HA 4.433 4.433 4.435 -0.002 RESID 84 (I): C 174.418 174.418 177.296 -2.878 RESID 84 (I): CA 61.313 61.313 58.680 2.633 RESID 84 (I): CB 39.900 39.900 39.678 0.222 RESID 84 (I): H 7.842 7.842 8.399 -0.557 RESID 85 (V): N 128.143 128.143 126.666 1.477 RESID 85 (V): HA 3.617 3.617 3.649 -0.032 RESID 85 (V): CA 64.887 64.887 65.311 -0.424 RESID 85 (V): CB 34.069 34.069 32.016 2.053 RESID 85 (V): H 8.400 8.400 8.389 0.011 RESID 86 (Q): N 122.965 122.965 117.905 5.060 RESID 86 (Q): HA 4.903 4.903 4.148 0.755 RESID 86 (Q): C 175.590 175.590 176.537 -0.947 RESID 86 (Q): CA 60.756 60.756 57.453 3.304 RESID 86 (Q): CB 34.013 34.013 29.304 4.709 RESID 86 (Q): H 9.242 9.242 7.785 1.457 RESID 87 (A): N 123.174 123.174 120.694 2.480 RESID 87 (A): HA 4.356 4.356 4.163 0.193 RESID 87 (A): C 178.095 178.095 176.337 1.758 RESID 87 (A): CA 52.825 52.825 52.403 0.422 RESID 87 (A): CB 18.534 18.534 17.518 1.016 RESID 87 (A): H 8.907 8.907 7.867 1.040 RESID 88 (S): N 114.952 114.952 111.850 3.102 RESID 88 (S): HA 4.294 4.294 4.185 0.109 RESID 88 (S): C 175.470 175.470 174.153 1.317 RESID 88 (S): CA 59.617 59.617 59.863 -0.246 RESID 88 (S): CB 63.409 63.409 63.411 -0.002 RESID 88 (S): H 8.343 8.343 8.608 -0.265 RESID 89 (Q): N 121.151 121.151 122.306 -1.155 RESID 89 (Q): HA 4.313 4.313 4.185 0.128 RESID 89 (Q): C 175.838 175.838 175.223 0.615 RESID 89 (Q): CA 55.286 55.286 57.255 -1.969 RESID 89 (Q): CB 29.333 29.333 28.728 0.605 RESID 89 (Q): H 8.348 8.348 8.552 -0.204 RESID 90 (A): N 124.942 124.942 124.920 0.022 RESID 90 (A): HA 4.203 4.203 4.626 -0.423 RESID 90 (A): C 178.381 178.381 176.353 2.028 RESID 90 (A): CA 52.762 52.762 51.595 1.167 RESID 90 (A): CB 19.071 19.071 20.302 -1.231 RESID 90 (A): H 8.245 8.245 8.630 -0.385 RESID 91 (E): N 119.604 119.604 116.280 3.324 RESID 91 (E): HA 4.153 4.153 3.896 0.257 RESID 91 (E): C 176.986 176.986 175.189 1.797 RESID 91 (E): CA 56.535 56.535 57.671 -1.136 RESID 91 (E): CB 30.029 30.029 27.901 2.128 RESID 91 (E): H 8.414 8.414 8.877 -0.463 RESID 92 (K): N 121.284 121.284 118.458 2.826 RESID 92 (K): HA 4.290 4.290 4.409 -0.119 RESID 92 (K): C 176.699 176.699 176.324 0.375 RESID 92 (K): CA 56.042 56.042 55.279 0.763 RESID 92 (K): CB 32.705 32.705 33.341 -0.636 RESID 92 (K): H 8.212 8.212 8.191 0.021 RESID 93 (N): N 119.221 119.221 118.801 0.420 RESID 93 (N): HA 4.700 4.700 4.822 -0.122 RESID 93 (N): C 174.424 174.424 174.017 0.407 RESID 93 (N): CA 53.110 53.110 52.937 0.173 RESID 93 (N): CB 38.726 38.726 38.312 0.414 RESID 93 (N): H 8.370 8.370 8.540 -0.170 N HA C CA CB H RESID 3 (M): ----- -0.168 0.331 -0.214 -1.063 ----- RESID 4 (N): 0.114 -0.342 1.466 -0.309 -1.905 0.232 RESID 5 (L): 3.273 -0.129 2.811 -0.976 -0.953 -0.278 RESID 6 (T): -1.076 -0.080 ----- 1.161 -1.600 0.765 RESID 7 (P): ----- -0.071 ----- 0.225 -0.404 ----- RESID 8 (E): -1.492 0.095 ----- 0.414 -0.248 0.895 RESID 9 (E): 1.378 0.018 1.939 -0.976 1.393 -0.656 RESID 10 (R): 3.788 -0.199 3.097 1.122 -0.158 0.498 RESID 11 (D): 4.356 -0.251 1.788 1.573 -1.204 1.294 RESID 12 (A): -2.836 0.173 -0.566 -0.670 -1.052 -0.189 RESID 13 (R): -2.925 0.461 0.452 -1.060 3.084 -0.609 RESID 14 (T): 4.577 0.013 0.499 1.717 -2.501 -0.430 RESID 15 (V): -1.831 0.592 -0.193 -1.547 0.449 0.264 RESID 16 (F): -6.604 0.365 -1.111 -0.036 4.684 0.492 RESID 17 (C): -5.965 1.261 -1.019 -3.145 4.084 -0.055 RESID 18 (M): -4.705 0.897 -1.518 -2.042 -0.219 1.236 RESID 19 (Q): -3.939 -0.687 -1.135 2.853 -1.550 0.513 RESID 20 (L): -5.149 -0.085 0.940 -1.860 0.398 0.407 RESID 21 (A): 0.102 -0.128 0.751 -0.655 -0.381 0.939 RESID 22 (A): 0.104 -0.097 1.253 0.873 -0.187 -0.100 RESID 23 (R): -5.670 -0.154 0.097 -0.001 -1.353 0.028 RESID 24 (I): -0.589 0.070 -2.401 -0.735 0.146 -0.109 RESID 25 (R): -1.712 0.311 ----- -1.968 0.417 0.675 RESID 26 (P): ----- -0.188 ----- 1.020 -0.639 ----- RESID 27 (R): -3.456 0.114 1.018 -0.751 -0.188 -0.143 RESID 28 (D): -3.562 0.075 1.807 0.344 1.322 -0.038 RESID 29 (L): -0.848 0.208 -0.402 -0.705 0.361 -0.590 RESID 30 (E): 3.814 -0.417 0.825 1.161 0.726 0.748 RESID 31 (E): -0.798 -0.097 1.578 1.093 0.262 0.160 RESID 32 (F): 0.857 0.236 0.795 1.337 1.339 0.332 RESID 33 (F): -3.426 -0.060 0.170 2.917 -0.686 1.245 RESID 34 (S): 0.365 0.575 -1.354 0.733 0.045 -0.423 RESID 35 (T): -5.648 -0.025 1.309 -0.735 -0.362 -0.942 RESID 36 (V): -3.164 0.060 2.055 -0.723 0.393 -0.020 RESID 37 (G): 0.844 ----- ----- -0.400 ----- 0.150 RESID 38 (K): -3.684 -0.143 ----- 0.925 -1.994 -0.452 RESID 39 (V): 2.870 0.214 ----- 0.575 0.031 0.594 RESID 40 (R): 2.561 -0.243 0.152 -0.126 -0.693 0.721 RESID 41 (D): 1.479 0.121 0.185 -0.041 0.097 -0.272 RESID 42 (V): 2.791 0.271 1.055 -0.821 1.497 -0.489 RESID 43 (R): -2.777 -0.068 0.332 -0.384 -0.302 0.553 RESID 44 (M): 4.348 -0.041 1.134 -1.405 -3.465 0.216 RESID 45 (I): 1.689 0.085 0.474 -0.723 2.158 -0.257 RESID 46 (S): -1.317 0.319 0.299 -1.383 1.470 0.399 RESID 47 (D): -2.967 -0.179 0.670 1.132 -0.159 0.778 RESID 48 (R): 4.192 0.093 0.345 -1.117 -0.822 -0.069 RESID 49 (N): 4.855 0.078 0.409 -0.514 -0.542 -0.162 RESID 50 (S): -1.379 0.397 0.638 -2.848 0.954 -0.433 RESID 51 (R): 0.895 -0.156 0.993 1.062 -2.242 0.232 RESID 52 (R): -0.613 -0.111 ----- -0.119 0.244 -0.192 RESID 53 (S): 1.936 0.249 ----- -1.795 0.508 0.008 RESID 54 (K): 5.536 0.552 ----- -1.535 1.787 -0.193 RESID 55 (G): 4.630 ----- 0.914 0.610 ----- 0.926 RESID 56 (I): -4.636 -0.310 1.572 -0.611 0.313 -0.347 RESID 57 (A): -4.592 -0.014 -0.003 -0.510 0.978 -0.268 RESID 58 (Y): -0.388 0.335 0.411 0.387 0.699 -0.428 RESID 59 (V): -1.561 0.086 -2.458 -0.241 1.207 0.159 RESID 60 (E): -0.105 -0.078 0.677 -1.268 1.919 0.126 RESID 61 (F): 1.058 0.472 0.049 -0.635 0.055 0.169 RESID 62 (V): -1.458 -0.247 0.551 1.655 0.325 -0.200 RESID 63 (D): 1.500 0.281 0.334 0.283 0.696 0.769 RESID 64 (V): -0.004 0.016 1.314 0.327 -0.381 -0.007 RESID 65 (S): 0.395 0.016 0.454 -1.710 -0.587 0.189 RESID 66 (S): -0.214 -0.180 -0.468 1.258 0.726 -0.234 RESID 67 (V): -2.700 -0.207 ----- 0.884 -0.311 0.148 RESID 68 (P): ----- 0.056 2.047 -0.398 -0.659 ----- RESID 69 (L): -3.943 0.064 0.739 -0.741 -0.607 -0.732 RESID 70 (A): 0.495 0.079 0.696 -0.235 1.400 0.618 RESID 71 (I): 1.837 0.482 1.819 0.896 1.206 0.777 RESID 72 (G): -0.951 ----- -0.129 -0.768 ----- -0.330 RESID 73 (L): 1.481 -0.357 -1.594 0.949 -1.986 0.102 RESID 74 (T): -2.714 -0.015 -0.589 -0.765 0.859 0.248 RESID 75 (G): 10.315 ----- ----- 0.035 ----- 1.133 RESID 76 (Q): 0.202 -0.012 0.334 -0.330 -1.765 0.469 RESID 77 (R): 2.322 -0.358 1.207 1.210 -1.291 0.173 RESID 78 (V): -1.257 -0.193 0.625 -0.502 2.013 -0.334 RESID 79 (L): 1.926 -0.140 ----- 0.339 -0.414 1.027 RESID 80 (G): -2.737 ----- ----- 0.527 ----- 0.286 RESID 81 (V): 1.268 0.192 ----- 0.323 2.489 0.107 RESID 82 (P): ----- -0.296 -0.553 0.677 -1.386 ----- RESID 83 (I): 8.443 0.230 1.284 2.522 -0.567 0.740 RESID 84 (I): 5.245 -0.002 -2.878 2.633 0.222 -0.557 RESID 85 (V): 1.477 -0.032 ----- -0.424 2.053 0.011 RESID 86 (Q): 5.060 0.755 -0.947 3.304 4.709 1.457 RESID 87 (A): 2.480 0.193 1.758 0.422 1.016 1.040 RESID 88 (S): 3.102 0.109 1.317 -0.246 -0.002 -0.265 RESID 89 (Q): -1.155 0.128 0.615 -1.969 0.605 -0.204 RESID 90 (A): 0.022 -0.423 2.028 1.167 -1.231 -0.385 RESID 91 (E): 3.324 0.257 1.797 -1.136 2.128 -0.463 RESID 92 (K): 2.826 -0.119 0.375 0.763 -0.636 0.021 RESID 93 (N): 0.420 -0.122 0.407 0.173 0.414 -0.170 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 86 Average Difference: -0.116 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 87 Average Difference: -0.051 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 75 Average Difference: -0.473 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 92 Average Difference: 0.024 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 87 Average Difference: -0.165 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 86 Average Difference: -0.152 +/- 0.530 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.321 0.372 RESID 2 (H): C 175.244 175.244 173.764 1.480 RESID 2 (H): CA 55.849 55.849 56.634 -0.785 RESID 2 (H): CB 30.165 30.165 29.461 0.704 RESID 3 (M): HA 4.464 4.464 4.313 0.151 RESID 3 (M): C 175.896 175.896 175.595 0.301 RESID 3 (M): CA 55.188 55.188 54.969 0.219 RESID 3 (M): CB 32.736 32.736 34.395 -1.659 RESID 4 (N): N 120.610 120.610 118.625 1.985 RESID 4 (N): HA 4.752 4.752 4.461 0.291 RESID 4 (N): C 175.033 175.033 173.267 1.766 RESID 4 (N): CA 52.728 52.728 54.005 -1.277 RESID 4 (N): CB 38.604 38.604 38.540 0.064 RESID 4 (N): H 8.564 8.564 8.305 0.259 RESID 5 (L): N 122.314 122.314 121.425 0.889 RESID 5 (L): HA 4.610 4.610 4.632 -0.022 RESID 5 (L): C 178.178 178.178 175.917 2.261 RESID 5 (L): CA 54.305 54.305 54.053 0.252 RESID 5 (L): CB 43.343 43.343 44.768 -1.425 RESID 5 (L): H 8.046 8.046 8.323 -0.277 RESID 6 (T): N 115.483 115.483 114.727 0.756 RESID 6 (T): HA 4.626 4.626 4.556 0.070 RESID 6 (T): CA 60.039 60.039 60.192 -0.153 RESID 6 (T): CB 68.119 68.119 68.292 -0.173 RESID 6 (T): H 8.948 8.948 8.121 0.827 RESID 7 (P): HA 4.143 4.143 4.188 -0.045 RESID 7 (P): CA 65.573 65.573 65.447 0.126 RESID 7 (P): CB 31.640 31.640 31.782 -0.142 RESID 8 (E): N 116.691 116.691 116.593 0.098 RESID 8 (E): HA 4.111 4.111 4.177 -0.066 RESID 8 (E): CA 59.572 59.572 58.265 1.307 RESID 8 (E): CB 28.889 28.889 28.904 -0.015 RESID 8 (E): H 8.753 8.753 8.657 0.096 RESID 9 (E): N 121.235 121.235 119.908 1.327 RESID 9 (E): HA 4.041 4.041 3.950 0.091 RESID 9 (E): C 180.194 180.194 178.141 2.053 RESID 9 (E): CA 58.527 58.527 59.577 -1.050 RESID 9 (E): CB 30.566 30.566 29.624 0.942 RESID 9 (E): H 7.823 7.823 7.749 0.074 RESID 10 (R): N 120.373 120.373 115.940 4.433 RESID 10 (R): HA 3.887 3.887 4.205 -0.318 RESID 10 (R): C 180.714 180.714 178.005 2.709 RESID 10 (R): CA 59.785 59.785 58.201 1.584 RESID 10 (R): CB 29.871 29.871 30.184 -0.313 RESID 10 (R): H 8.363 8.363 8.087 0.276 RESID 11 (D): N 123.103 123.103 119.453 3.650 RESID 11 (D): HA 4.314 4.314 4.591 -0.277 RESID 11 (D): C 179.081 179.081 177.400 1.681 RESID 11 (D): CA 57.683 57.683 56.507 1.176 RESID 11 (D): CB 40.022 40.022 41.340 -1.318 RESID 11 (D): H 8.709 8.709 7.895 0.814 RESID 12 (A): N 119.926 119.926 121.932 -2.006 RESID 12 (A): HA 4.243 4.243 4.318 -0.075 RESID 12 (A): C 177.593 177.593 178.546 -0.953 RESID 12 (A): CA 53.808 53.808 52.925 0.882 RESID 12 (A): CB 18.341 18.341 18.561 -0.220 RESID 12 (A): H 7.615 7.615 8.110 -0.495 RESID 13 (R): N 113.504 113.504 116.500 -2.996 RESID 13 (R): HA 4.427 4.427 4.149 0.278 RESID 13 (R): C 174.905 174.905 175.709 -0.804 RESID 13 (R): CA 55.588 55.588 57.529 -1.941 RESID 13 (R): CB 30.789 30.789 30.374 0.415 RESID 13 (R): H 7.204 7.204 7.915 -0.711 RESID 14 (T): N 117.103 117.103 113.368 3.735 RESID 14 (T): HA 5.589 5.589 4.993 0.596 RESID 14 (T): C 174.610 174.610 173.759 0.851 RESID 14 (T): CA 61.993 61.993 62.442 -0.449 RESID 14 (T): CB 70.185 70.185 70.972 -0.787 RESID 14 (T): H 7.685 7.685 7.521 0.164 RESID 15 (V): N 117.127 117.127 120.510 -3.383 RESID 15 (V): HA 5.080 5.080 4.654 0.426 RESID 15 (V): C 173.786 173.786 174.397 -0.611 RESID 15 (V): CA 58.585 58.585 60.291 -1.706 RESID 15 (V): CB 33.823 33.823 33.003 0.820 RESID 15 (V): H 9.154 9.154 8.773 0.381 RESID 16 (F): N 122.697 122.697 129.838 -7.141 RESID 16 (F): HA 5.183 5.183 5.001 0.182 RESID 16 (F): C 174.520 174.520 175.169 -0.649 RESID 16 (F): CA 54.981 54.981 56.062 -1.081 RESID 16 (F): CB 42.266 42.266 38.634 3.632 RESID 16 (F): H 9.359 9.359 9.011 0.348 RESID 17 (C): N 122.356 122.356 128.535 -6.179 RESID 17 (C): HA 5.567 5.567 4.504 1.063 RESID 17 (C): C 173.018 173.018 173.493 -0.475 RESID 17 (C): CA 55.708 55.708 58.367 -2.659 RESID 17 (C): CB 30.776 30.776 29.010 1.766 RESID 17 (C): H 8.931 8.931 9.035 -0.104 RESID 18 (M): N 117.884 117.884 121.358 -3.474 RESID 18 (M): HA 4.846 4.846 4.728 0.118 RESID 18 (M): C 173.706 173.706 175.191 -1.485 RESID 18 (M): CA 53.623 53.623 54.193 -0.570 RESID 18 (M): CB 31.772 31.772 36.081 -4.309 RESID 18 (M): H 8.818 8.818 8.336 0.482 RESID 19 (Q): N 115.022 115.022 117.110 -2.088 RESID 19 (Q): HA 3.698 3.698 3.911 -0.213 RESID 19 (Q): C 173.403 173.403 174.014 -0.611 RESID 19 (Q): CA 57.009 57.009 56.785 0.224 RESID 19 (Q): CB 27.922 27.922 28.052 -0.130 RESID 19 (Q): H 8.463 8.463 8.573 -0.110 RESID 20 (L): N 116.032 116.032 118.945 -2.913 RESID 20 (L): HA 4.254 4.254 4.318 -0.064 RESID 20 (L): C 177.827 177.827 176.986 0.841 RESID 20 (L): CA 52.595 52.595 54.881 -2.286 RESID 20 (L): CB 43.258 43.258 42.766 0.492 RESID 20 (L): H 7.685 7.685 7.238 0.447 RESID 21 (A): N 125.644 125.644 122.666 2.978 RESID 21 (A): HA 4.145 4.145 4.447 -0.302 RESID 21 (A): C 178.868 178.868 177.163 1.705 RESID 21 (A): CA 51.661 51.661 51.548 0.113 RESID 21 (A): CB 19.354 19.354 20.909 -1.555 RESID 21 (A): H 9.473 9.473 8.242 1.231 RESID 22 (A): N 124.495 124.495 121.168 3.327 RESID 22 (A): HA 4.109 4.109 4.269 -0.160 RESID 22 (A): C 179.705 179.705 177.448 2.257 RESID 22 (A): CA 54.560 54.560 53.014 1.546 RESID 22 (A): CB 18.358 18.358 18.763 -0.405 RESID 22 (A): H 8.583 8.583 8.240 0.343 RESID 23 (R): N 111.716 111.716 118.785 -7.069 RESID 23 (R): HA 4.368 4.368 4.695 -0.327 RESID 23 (R): C 176.243 176.243 174.270 1.973 RESID 23 (R): CA 55.136 55.136 55.631 -0.495 RESID 23 (R): CB 29.161 29.161 30.430 -1.268 RESID 23 (R): H 7.905 7.905 8.108 -0.203 RESID 24 (I): N 121.734 121.734 120.400 1.334 RESID 24 (I): HA 3.892 3.892 4.273 -0.381 RESID 24 (I): C 173.297 173.297 174.184 -0.887 RESID 24 (I): CA 61.336 61.336 59.134 2.202 RESID 24 (I): CB 38.751 38.751 41.784 -3.033 RESID 24 (I): H 7.270 7.270 8.297 -1.027 RESID 25 (R): N 125.810 125.810 123.060 2.750 RESID 25 (R): HA 4.955 4.955 4.789 0.166 RESID 25 (R): CA 52.417 52.417 53.245 -0.828 RESID 25 (R): CB 30.964 30.964 31.477 -0.513 RESID 25 (R): H 8.994 8.994 8.342 0.652 RESID 26 (P): HA 4.060 4.060 4.230 -0.170 RESID 26 (P): CA 66.672 66.672 65.466 1.206 RESID 26 (P): CB 31.460 31.460 32.190 -0.730 RESID 27 (R): N 114.118 114.118 117.710 -3.592 RESID 27 (R): HA 4.240 4.240 4.266 -0.026 RESID 27 (R): C 178.376 178.376 177.292 1.084 RESID 27 (R): CA 58.115 58.115 58.993 -0.878 RESID 27 (R): CB 29.541 29.541 29.719 -0.178 RESID 27 (R): H 8.362 8.362 8.505 -0.143 RESID 28 (D): N 116.954 116.954 119.727 -2.773 RESID 28 (D): HA 4.461 4.461 4.451 0.010 RESID 28 (D): C 180.328 180.328 177.738 2.590 RESID 28 (D): CA 57.527 57.527 56.715 0.812 RESID 28 (D): CB 41.564 41.564 40.253 1.311 RESID 28 (D): H 7.688 7.688 7.671 0.017 RESID 29 (L): N 117.931 117.931 118.154 -0.223 RESID 29 (L): HA 4.317 4.317 4.123 0.194 RESID 29 (L): C 178.541 178.541 178.322 0.219 RESID 29 (L): CA 56.849 56.849 56.257 0.592 RESID 29 (L): CB 41.772 41.772 41.512 0.260 RESID 29 (L): H 7.173 7.173 7.758 -0.585 RESID 30 (E): N 121.321 121.321 119.220 2.101 RESID 30 (E): HA 3.788 3.788 3.958 -0.170 RESID 30 (E): C 179.497 179.497 178.397 1.100 RESID 30 (E): CA 60.299 60.299 59.329 0.970 RESID 30 (E): CB 29.672 29.672 29.453 0.219 RESID 30 (E): H 8.632 8.632 7.468 1.164 RESID 31 (E): N 118.162 118.162 119.029 -0.867 RESID 31 (E): HA 4.067 4.067 4.034 0.033 RESID 31 (E): C 179.635 179.635 178.327 1.308 RESID 31 (E): CA 59.357 59.357 58.971 0.386 RESID 31 (E): CB 29.496 29.496 29.372 0.124 RESID 31 (E): H 8.405 8.405 8.579 -0.174 RESID 32 (F): N 120.127 120.127 118.088 2.039 RESID 32 (F): HA 4.353 4.353 4.175 0.178 RESID 32 (F): C 177.183 177.183 175.477 1.706 RESID 32 (F): CA 60.941 60.941 59.727 1.214 RESID 32 (F): CB 39.922 39.922 38.667 1.255 RESID 32 (F): H 7.767 7.767 7.447 0.320 RESID 33 (F): N 112.879 112.879 114.566 -1.687 RESID 33 (F): HA 4.251 4.251 4.801 -0.550 RESID 33 (F): C 177.304 177.304 177.646 -0.342 RESID 33 (F): CA 61.179 61.179 56.855 4.324 RESID 33 (F): CB 38.580 38.580 39.996 -1.416 RESID 33 (F): H 8.489 8.489 7.335 1.154 RESID 34 (S): N 115.870 115.870 117.349 -1.479 RESID 34 (S): HA 5.119 5.119 4.410 0.709 RESID 34 (S): C 175.464 175.464 177.129 -1.665 RESID 34 (S): CA 61.268 61.268 61.089 0.179 RESID 34 (S): CB 62.915 62.915 62.706 0.209 RESID 34 (S): H 7.997 7.997 8.380 -0.383 RESID 35 (T): N 110.934 110.934 114.494 -3.560 RESID 35 (T): HA 4.147 4.147 4.096 0.051 RESID 35 (T): C 176.410 176.410 175.433 0.977 RESID 35 (T): CA 63.756 63.756 64.891 -1.135 RESID 35 (T): CB 68.802 68.802 69.134 -0.332 RESID 35 (T): H 7.188 7.188 7.826 -0.638 RESID 36 (V): N 111.644 111.644 114.691 -3.047 RESID 36 (V): HA 4.623 4.623 4.573 0.050 RESID 36 (V): C 176.046 176.046 174.253 1.793 RESID 36 (V): CA 60.472 60.472 60.404 0.068 RESID 36 (V): CB 32.425 32.425 31.605 0.820 RESID 36 (V): H 7.665 7.665 7.739 -0.074 RESID 37 (G): N 109.343 109.343 108.756 0.587 RESID 37 (G): CA 45.269 45.269 45.889 -0.620 RESID 37 (G): H 7.640 7.640 7.471 0.169 RESID 38 (K): N 117.953 117.953 120.082 -2.129 RESID 38 (K): HA 4.539 4.539 4.617 -0.078 RESID 38 (K): CA 55.724 55.724 55.446 0.278 RESID 38 (K): CB 32.875 32.875 35.508 -2.633 RESID 38 (K): H 8.246 8.246 8.703 -0.457 RESID 39 (V): N 128.639 128.639 125.384 3.255 RESID 39 (V): HA 3.685 3.685 4.003 -0.318 RESID 39 (V): CA 62.816 62.816 59.923 2.893 RESID 39 (V): CB 32.992 32.992 34.274 -1.282 RESID 39 (V): H 9.126 9.126 8.328 0.798 RESID 40 (R): N 129.292 129.292 126.288 3.004 RESID 40 (R): HA 4.279 4.279 4.256 0.023 RESID 40 (R): C 175.643 175.643 176.137 -0.494 RESID 40 (R): CA 56.334 56.334 57.642 -1.308 RESID 40 (R): CB 31.660 31.660 31.389 0.271 RESID 40 (R): H 9.573 9.573 8.924 0.649 RESID 41 (D): N 116.255 116.255 113.800 2.455 RESID 41 (D): HA 4.840 4.840 4.765 0.075 RESID 41 (D): C 173.674 173.674 173.311 0.363 RESID 41 (D): CA 53.705 53.705 53.391 0.314 RESID 41 (D): CB 44.903 44.903 44.535 0.368 RESID 41 (D): H 7.762 7.762 8.066 -0.304 RESID 42 (V): N 122.442 122.442 118.194 4.248 RESID 42 (V): HA 4.635 4.635 4.835 -0.200 RESID 42 (V): C 174.714 174.714 175.372 -0.658 RESID 42 (V): CA 61.274 61.274 60.860 0.414 RESID 42 (V): CB 34.832 34.832 35.112 -0.280 RESID 42 (V): H 7.939 7.939 8.474 -0.535 RESID 43 (R): N 126.687 126.687 126.239 0.448 RESID 43 (R): HA 4.765 4.765 4.785 -0.020 RESID 43 (R): C 175.278 175.278 174.649 0.629 RESID 43 (R): CA 54.378 54.378 54.801 -0.423 RESID 43 (R): CB 32.434 32.434 31.742 0.691 RESID 43 (R): H 9.171 9.171 9.182 -0.011 RESID 44 (M): N 123.092 123.092 124.282 -1.190 RESID 44 (M): HA 4.906 4.906 4.573 0.333 RESID 44 (M): C 176.360 176.360 175.938 0.422 RESID 44 (M): CA 53.152 53.152 56.084 -2.932 RESID 44 (M): CB 32.940 32.940 34.541 -1.601 RESID 44 (M): H 8.939 8.939 8.837 0.102 RESID 45 (I): N 124.146 124.146 122.321 1.825 RESID 45 (I): HA 4.460 4.460 4.398 0.062 RESID 45 (I): C 175.961 175.961 175.801 0.160 RESID 45 (I): CA 59.947 59.947 61.219 -1.272 RESID 45 (I): CB 38.193 38.193 37.618 0.575 RESID 45 (I): H 8.319 8.319 8.758 -0.439 RESID 46 (S): N 121.541 121.541 116.533 5.008 RESID 46 (S): HA 4.709 4.709 4.469 0.240 RESID 46 (S): C 174.061 174.061 175.134 -1.073 RESID 46 (S): CA 57.381 57.381 59.801 -2.420 RESID 46 (S): CB 64.273 64.273 62.955 1.318 RESID 46 (S): H 8.653 8.653 7.887 0.766 RESID 47 (D): N 123.132 123.132 122.152 0.980 RESID 47 (D): HA 4.658 4.658 4.689 -0.031 RESID 47 (D): C 177.203 177.203 175.214 1.989 RESID 47 (D): CA 53.662 53.662 53.969 -0.307 RESID 47 (D): CB 41.920 41.920 40.423 1.497 RESID 47 (D): H 8.598 8.598 8.411 0.187 RESID 48 (R): N 122.881 122.881 119.153 3.728 RESID 48 (R): HA 4.207 4.207 4.619 -0.412 RESID 48 (R): C 177.090 177.090 175.655 1.435 RESID 48 (R): CA 57.206 57.206 54.046 3.160 RESID 48 (R): CB 29.775 29.775 31.573 -1.798 RESID 48 (R): H 8.648 8.648 7.506 1.142 RESID 49 (N): N 117.245 117.245 118.265 -1.020 RESID 49 (N): HA 4.746 4.746 4.822 -0.076 RESID 49 (N): C 175.822 175.822 174.470 1.352 RESID 49 (N): CA 53.592 53.592 52.839 0.753 RESID 49 (N): CB 38.910 38.910 38.102 0.808 RESID 49 (N): H 8.502 8.502 8.872 -0.370 RESID 50 (S): N 114.891 114.891 115.251 -0.360 RESID 50 (S): HA 4.429 4.429 4.517 -0.088 RESID 50 (S): C 175.339 175.339 173.468 1.871 RESID 50 (S): CA 58.396 58.396 57.603 0.793 RESID 50 (S): CB 63.681 63.681 64.449 -0.768 RESID 50 (S): H 8.158 8.158 7.737 0.421 RESID 51 (R): N 120.957 120.957 121.336 -0.379 RESID 51 (R): HA 4.289 4.289 4.344 -0.055 RESID 51 (R): C 176.845 176.845 177.460 -0.615 RESID 51 (R): CA 56.672 56.672 56.297 0.375 RESID 51 (R): CB 29.620 29.620 30.307 -0.687 RESID 51 (R): H 8.451 8.451 8.726 -0.275 RESID 52 (R): N 119.405 119.405 119.372 0.033 RESID 52 (R): HA 4.420 4.420 4.094 0.326 RESID 52 (R): CA 55.765 55.765 58.682 -2.917 RESID 52 (R): CB 30.875 30.875 30.445 0.430 RESID 52 (R): H 8.159 8.159 8.305 -0.146 RESID 53 (S): N 116.328 116.328 109.122 7.206 RESID 53 (S): HA 4.492 4.492 4.469 0.023 RESID 53 (S): CA 58.142 58.142 58.372 -0.230 RESID 53 (S): CB 63.447 63.447 64.730 -1.283 RESID 53 (S): H 8.370 8.370 8.241 0.129 RESID 54 (K): N 122.099 122.099 121.846 0.253 RESID 54 (K): HA 4.499 4.499 4.022 0.477 RESID 54 (K): CA 55.563 55.563 57.132 -1.569 RESID 54 (K): CB 33.079 33.079 30.205 2.874 RESID 54 (K): H 8.374 8.374 8.469 -0.095 RESID 55 (G): N 109.513 109.513 104.608 4.905 RESID 55 (G): C 172.962 172.962 171.988 0.974 RESID 55 (G): CA 45.894 45.894 44.852 1.042 RESID 55 (G): H 8.592 8.592 8.125 0.467 RESID 56 (I): N 114.180 114.180 115.816 -1.636 RESID 56 (I): HA 5.012 5.012 5.414 -0.402 RESID 56 (I): C 175.172 175.172 173.198 1.974 RESID 56 (I): CA 58.731 58.731 58.925 -0.194 RESID 56 (I): CB 42.162 42.162 42.010 0.152 RESID 56 (I): H 7.618 7.618 7.713 -0.095 RESID 57 (A): N 121.556 121.556 123.894 -2.338 RESID 57 (A): HA 5.120 5.120 5.176 -0.056 RESID 57 (A): C 175.094 175.094 174.962 0.132 RESID 57 (A): CA 50.699 50.699 50.754 -0.055 RESID 57 (A): CB 24.170 24.170 23.108 1.062 RESID 57 (A): H 8.308 8.308 8.788 -0.480 RESID 58 (Y): N 118.387 118.387 117.793 0.594 RESID 58 (Y): HA 5.481 5.481 5.445 0.036 RESID 58 (Y): C 175.537 175.537 174.999 0.538 RESID 58 (Y): CA 56.514 56.514 56.400 0.114 RESID 58 (Y): CB 40.607 40.607 41.479 -0.872 RESID 58 (Y): H 8.971 8.971 9.020 -0.049 RESID 59 (V): N 122.978 122.978 124.097 -1.119 RESID 59 (V): HA 4.376 4.376 4.411 -0.035 RESID 59 (V): C 172.631 172.631 175.470 -2.839 RESID 59 (V): CA 61.217 61.217 61.957 -0.740 RESID 59 (V): CB 33.575 33.575 33.259 0.316 RESID 59 (V): H 8.828 8.828 9.163 -0.335 RESID 60 (E): N 128.557 128.557 128.719 -0.162 RESID 60 (E): HA 4.851 4.851 4.651 0.200 RESID 60 (E): C 176.210 176.210 175.925 0.285 RESID 60 (E): CA 53.842 53.842 54.958 -1.116 RESID 60 (E): CB 33.103 33.103 29.553 3.550 RESID 60 (E): H 8.774 8.774 9.000 -0.226 RESID 61 (F): N 126.659 126.659 123.766 2.893 RESID 61 (F): HA 4.916 4.916 4.313 0.603 RESID 61 (F): C 176.011 176.011 176.826 -0.815 RESID 61 (F): CA 58.586 58.586 60.974 -2.388 RESID 61 (F): CB 41.038 41.038 39.873 1.165 RESID 61 (F): H 9.340 9.340 8.224 1.116 RESID 62 (V): N 118.280 118.280 119.484 -1.204 RESID 62 (V): HA 3.743 3.743 4.010 -0.267 RESID 62 (V): C 176.097 176.097 176.106 -0.009 RESID 62 (V): CA 65.785 65.785 64.670 1.115 RESID 62 (V): CB 32.811 32.811 32.311 0.500 RESID 62 (V): H 8.184 8.184 8.634 -0.450 RESID 63 (D): N 118.269 118.269 119.762 -1.493 RESID 63 (D): HA 5.192 5.192 4.807 0.385 RESID 63 (D): C 176.648 176.648 175.132 1.516 RESID 63 (D): CA 52.639 52.639 53.201 -0.562 RESID 63 (D): CB 44.569 44.569 42.980 1.589 RESID 63 (D): H 8.708 8.708 8.080 0.628 RESID 64 (V): N 121.961 121.961 119.720 2.241 RESID 64 (V): HA 3.811 3.811 4.114 -0.303 RESID 64 (V): C 178.439 178.439 177.025 1.414 RESID 64 (V): CA 64.819 64.819 63.724 1.095 RESID 64 (V): CB 32.050 32.050 32.853 -0.803 RESID 64 (V): H 8.609 8.609 8.394 0.215 RESID 65 (S): N 115.305 115.305 116.769 -1.464 RESID 65 (S): HA 4.143 4.143 4.196 -0.053 RESID 65 (S): C 176.285 176.285 175.095 1.190 RESID 65 (S): CA 60.158 60.158 60.718 -0.560 RESID 65 (S): CB 62.066 62.066 62.654 -0.588 RESID 65 (S): H 8.492 8.492 7.970 0.522 RESID 66 (S): N 116.053 116.053 114.876 1.177 RESID 66 (S): HA 4.024 4.024 4.110 -0.086 RESID 66 (S): C 174.528 174.528 174.859 -0.331 RESID 66 (S): CA 60.749 60.749 59.532 1.217 RESID 66 (S): CB 63.063 63.063 62.160 0.903 RESID 66 (S): H 7.414 7.414 7.713 -0.299 RESID 67 (V): N 119.830 119.830 123.081 -3.251 RESID 67 (V): HA 3.320 3.320 3.579 -0.259 RESID 67 (V): CA 69.038 69.038 68.749 0.289 RESID 67 (V): CB 29.198 29.198 29.425 -0.227 RESID 67 (V): H 7.611 7.611 7.627 -0.016 RESID 68 (P): HA 4.265 4.265 4.241 0.024 RESID 68 (P): C 180.457 180.457 177.621 2.836 RESID 68 (P): CA 65.072 65.072 64.731 0.341 RESID 68 (P): CB 30.738 30.738 31.183 -0.445 RESID 69 (L): N 115.334 115.334 119.830 -4.496 RESID 69 (L): HA 4.099 4.099 4.029 0.070 RESID 69 (L): C 179.450 179.450 178.574 0.876 RESID 69 (L): CA 56.442 56.442 57.218 -0.776 RESID 69 (L): CB 41.122 41.122 41.732 -0.610 RESID 69 (L): H 6.284 6.284 7.238 -0.954 RESID 70 (A): N 122.703 122.703 121.107 1.596 RESID 70 (A): HA 4.175 4.175 3.713 0.462 RESID 70 (A): C 180.611 180.611 179.927 0.684 RESID 70 (A): CA 54.895 54.895 54.546 0.349 RESID 70 (A): CB 19.544 19.544 17.642 1.901 RESID 70 (A): H 8.342 8.342 7.550 0.792 RESID 71 (I): N 118.692 118.692 117.404 1.288 RESID 71 (I): HA 4.265 4.265 3.803 0.462 RESID 71 (I): C 179.971 179.971 177.965 2.006 RESID 71 (I): CA 65.117 65.117 64.026 1.091 RESID 71 (I): CB 38.600 38.600 37.759 0.841 RESID 71 (I): H 8.255 8.255 7.569 0.686 RESID 72 (G): N 106.417 106.417 107.093 -0.676 RESID 72 (G): C 174.590 174.590 175.452 -0.862 RESID 72 (G): CA 45.891 45.891 46.289 -0.398 RESID 72 (G): H 7.635 7.635 8.181 -0.546 RESID 73 (L): N 120.383 120.383 120.057 0.326 RESID 73 (L): HA 4.411 4.411 4.650 -0.239 RESID 73 (L): C 176.338 176.338 178.253 -1.915 RESID 73 (L): CA 54.949 54.949 54.353 0.596 RESID 73 (L): CB 40.593 40.593 41.080 -0.487 RESID 73 (L): H 7.767 7.767 7.481 0.286 RESID 74 (T): N 115.157 115.157 115.612 -0.455 RESID 74 (T): HA 4.060 4.060 4.248 -0.188 RESID 74 (T): C 175.656 175.656 176.359 -0.703 RESID 74 (T): CA 66.177 66.177 65.522 0.655 RESID 74 (T): CB 69.821 69.821 68.747 1.074 RESID 74 (T): H 7.731 7.731 7.444 0.287 RESID 75 (G): N 117.587 117.587 107.650 9.937 RESID 75 (G): CA 44.625 44.625 44.595 0.030 RESID 75 (G): H 9.519 9.519 8.313 1.206 RESID 76 (Q): N 120.027 120.027 119.949 0.078 RESID 76 (Q): HA 4.314 4.314 4.437 -0.123 RESID 76 (Q): C 175.015 175.015 174.897 0.118 RESID 76 (Q): CA 55.819 55.819 55.663 0.155 RESID 76 (Q): CB 28.220 28.220 30.214 -1.994 RESID 76 (Q): H 8.319 8.319 8.040 0.279 RESID 77 (R): N 118.759 118.759 117.724 1.035 RESID 77 (R): HA 4.131 4.131 4.699 -0.568 RESID 77 (R): C 176.209 176.209 175.522 0.687 RESID 77 (R): CA 56.091 56.091 54.960 1.131 RESID 77 (R): CB 31.364 31.364 30.458 0.906 RESID 77 (R): H 8.544 8.544 8.733 -0.189 RESID 78 (V): N 123.886 123.886 127.145 -3.259 RESID 78 (V): HA 3.835 3.835 3.783 0.052 RESID 78 (V): C 176.570 176.570 175.861 0.709 RESID 78 (V): CA 61.470 61.470 63.412 -1.942 RESID 78 (V): CB 32.202 32.202 31.026 1.176 RESID 78 (V): H 8.015 8.015 8.207 -0.192 RESID 79 (L): N 129.331 129.331 128.965 0.366 RESID 79 (L): HA 3.832 3.832 3.900 -0.068 RESID 79 (L): CA 55.773 55.773 55.360 0.413 RESID 79 (L): CB 39.541 39.541 39.028 0.513 RESID 79 (L): H 9.570 9.570 8.886 0.684 RESID 80 (G): N 100.301 100.301 104.428 -4.127 RESID 80 (G): CA 45.229 45.229 44.937 0.292 RESID 80 (G): H 8.316 8.316 7.986 0.330 RESID 81 (V): N 122.763 122.763 121.688 1.075 RESID 81 (V): HA 4.637 4.637 4.430 0.207 RESID 81 (V): CA 59.355 59.355 59.233 0.122 RESID 81 (V): CB 34.897 34.897 31.313 3.584 RESID 81 (V): H 7.632 7.632 7.872 -0.240 RESID 82 (P): HA 4.332 4.332 4.930 -0.598 RESID 82 (P): C 175.005 175.005 175.977 -0.972 RESID 82 (P): CA 62.503 62.503 62.112 0.391 RESID 82 (P): CB 31.280 31.280 33.154 -1.873 RESID 83 (I): N 126.022 126.022 117.357 8.665 RESID 83 (I): HA 4.626 4.626 4.743 -0.117 RESID 83 (I): C 175.679 175.679 174.232 1.447 RESID 83 (I): CA 60.969 60.969 58.766 2.203 RESID 83 (I): CB 40.913 40.913 41.689 -0.776 RESID 83 (I): H 8.391 8.391 7.790 0.601 RESID 84 (I): N 125.284 125.284 124.988 0.296 RESID 84 (I): HA 4.433 4.433 4.492 -0.059 RESID 84 (I): C 174.418 174.418 177.116 -2.698 RESID 84 (I): CA 61.313 61.313 58.409 2.904 RESID 84 (I): CB 39.900 39.900 38.830 1.070 RESID 84 (I): H 7.842 7.842 8.523 -0.681 RESID 85 (V): N 128.143 128.143 120.252 7.891 RESID 85 (V): HA 3.617 3.617 3.917 -0.300 RESID 85 (V): CA 64.887 64.887 63.261 1.626 RESID 85 (V): CB 34.069 34.069 31.814 2.255 RESID 85 (V): H 8.400 8.400 8.574 -0.174 RESID 86 (Q): N 122.965 122.965 119.127 3.838 RESID 86 (Q): HA 4.903 4.903 4.059 0.844 RESID 86 (Q): C 175.590 175.590 176.168 -0.578 RESID 86 (Q): CA 60.756 60.756 57.748 3.008 RESID 86 (Q): CB 34.013 34.013 29.039 4.974 RESID 86 (Q): H 9.242 9.242 7.862 1.380 RESID 87 (A): N 123.174 123.174 118.951 4.223 RESID 87 (A): HA 4.356 4.356 4.160 0.196 RESID 87 (A): C 178.095 178.095 176.247 1.848 RESID 87 (A): CA 52.825 52.825 52.786 0.039 RESID 87 (A): CB 18.534 18.534 18.747 -0.213 RESID 87 (A): H 8.907 8.907 7.639 1.268 RESID 88 (S): N 114.952 114.952 118.658 -3.706 RESID 88 (S): HA 4.294 4.294 4.618 -0.324 RESID 88 (S): C 175.470 175.470 175.123 0.347 RESID 88 (S): CA 59.617 59.617 58.828 0.789 RESID 88 (S): CB 63.409 63.409 63.973 -0.564 RESID 88 (S): H 8.343 8.343 8.344 -0.001 RESID 89 (Q): N 121.151 121.151 121.305 -0.154 RESID 89 (Q): HA 4.313 4.313 4.021 0.292 RESID 89 (Q): C 175.838 175.838 174.092 1.746 RESID 89 (Q): CA 55.286 55.286 56.776 -1.490 RESID 89 (Q): CB 29.333 29.333 27.161 2.172 RESID 89 (Q): H 8.348 8.348 8.711 -0.363 RESID 90 (A): N 124.942 124.942 121.207 3.735 RESID 90 (A): HA 4.203 4.203 4.562 -0.359 RESID 90 (A): C 178.381 178.381 176.774 1.607 RESID 90 (A): CA 52.762 52.762 51.467 1.296 RESID 90 (A): CB 19.071 19.071 21.241 -2.170 RESID 90 (A): H 8.245 8.245 7.879 0.366 RESID 91 (E): N 119.604 119.604 120.140 -0.536 RESID 91 (E): HA 4.153 4.153 4.309 -0.156 RESID 91 (E): C 176.986 176.986 176.868 0.118 RESID 91 (E): CA 56.535 56.535 57.144 -0.609 RESID 91 (E): CB 30.029 30.029 29.458 0.571 RESID 91 (E): H 8.414 8.414 8.744 -0.330 RESID 92 (K): N 121.284 121.284 117.938 3.346 RESID 92 (K): HA 4.290 4.290 4.368 -0.078 RESID 92 (K): C 176.699 176.699 176.487 0.212 RESID 92 (K): CA 56.042 56.042 56.024 0.018 RESID 92 (K): CB 32.705 32.705 32.564 0.141 RESID 92 (K): H 8.212 8.212 8.215 -0.003 RESID 93 (N): N 119.221 119.221 119.035 0.186 RESID 93 (N): HA 4.700 4.700 4.636 0.064 RESID 93 (N): C 174.424 174.424 175.065 -0.641 RESID 93 (N): CA 53.110 53.110 53.066 0.043 RESID 93 (N): CB 38.726 38.726 38.049 0.677 RESID 93 (N): H 8.370 8.370 7.998 0.372 N HA C CA CB H RESID 3 (M): ----- 0.151 0.301 0.219 -1.659 ----- RESID 4 (N): 1.985 0.291 1.766 -1.277 0.064 0.259 RESID 5 (L): 0.889 -0.022 2.261 0.252 -1.425 -0.277 RESID 6 (T): 0.756 0.070 ----- -0.153 -0.173 0.827 RESID 7 (P): ----- -0.045 ----- 0.126 -0.142 ----- RESID 8 (E): 0.098 -0.066 ----- 1.307 -0.015 0.096 RESID 9 (E): 1.327 0.091 2.053 -1.050 0.942 0.074 RESID 10 (R): 4.433 -0.318 2.709 1.584 -0.313 0.276 RESID 11 (D): 3.650 -0.277 1.681 1.176 -1.318 0.814 RESID 12 (A): -2.006 -0.075 -0.953 0.882 -0.220 -0.495 RESID 13 (R): -2.996 0.278 -0.804 -1.941 0.415 -0.711 RESID 14 (T): 3.735 0.596 0.851 -0.449 -0.787 0.164 RESID 15 (V): -3.383 0.426 -0.611 -1.706 0.820 0.381 RESID 16 (F): -7.141 0.182 -0.649 -1.081 3.632 0.348 RESID 17 (C): -6.179 1.063 -0.475 -2.659 1.766 -0.104 RESID 18 (M): -3.474 0.118 -1.485 -0.570 -4.309 0.482 RESID 19 (Q): -2.088 -0.213 -0.611 0.224 -0.130 -0.110 RESID 20 (L): -2.913 -0.064 0.841 -2.286 0.492 0.447 RESID 21 (A): 2.978 -0.302 1.705 0.113 -1.555 1.231 RESID 22 (A): 3.327 -0.160 2.257 1.546 -0.405 0.343 RESID 23 (R): -7.069 -0.327 1.973 -0.495 -1.268 -0.203 RESID 24 (I): 1.334 -0.381 -0.887 2.202 -3.033 -1.027 RESID 25 (R): 2.750 0.166 ----- -0.828 -0.513 0.652 RESID 26 (P): ----- -0.170 ----- 1.206 -0.730 ----- RESID 27 (R): -3.592 -0.026 1.084 -0.878 -0.178 -0.143 RESID 28 (D): -2.773 0.010 2.590 0.812 1.311 0.017 RESID 29 (L): -0.223 0.194 0.219 0.592 0.260 -0.585 RESID 30 (E): 2.101 -0.170 1.100 0.970 0.219 1.164 RESID 31 (E): -0.867 0.033 1.308 0.386 0.124 -0.174 RESID 32 (F): 2.039 0.178 1.706 1.214 1.255 0.320 RESID 33 (F): -1.687 -0.550 -0.342 4.324 -1.416 1.154 RESID 34 (S): -1.479 0.709 -1.665 0.179 0.209 -0.383 RESID 35 (T): -3.560 0.051 0.977 -1.135 -0.332 -0.638 RESID 36 (V): -3.047 0.050 1.793 0.068 0.820 -0.074 RESID 37 (G): 0.587 ----- ----- -0.620 ----- 0.169 RESID 38 (K): -2.129 -0.078 ----- 0.278 -2.633 -0.457 RESID 39 (V): 3.255 -0.318 ----- 2.893 -1.282 0.798 RESID 40 (R): 3.004 0.023 -0.494 -1.308 0.271 0.649 RESID 41 (D): 2.455 0.075 0.363 0.314 0.368 -0.304 RESID 42 (V): 4.248 -0.200 -0.658 0.414 -0.280 -0.535 RESID 43 (R): 0.448 -0.020 0.629 -0.423 0.691 -0.011 RESID 44 (M): -1.190 0.333 0.422 -2.932 -1.601 0.102 RESID 45 (I): 1.825 0.062 0.160 -1.272 0.575 -0.439 RESID 46 (S): 5.008 0.240 -1.073 -2.420 1.318 0.766 RESID 47 (D): 0.980 -0.031 1.989 -0.307 1.497 0.187 RESID 48 (R): 3.728 -0.412 1.435 3.160 -1.798 1.142 RESID 49 (N): -1.020 -0.076 1.352 0.753 0.808 -0.370 RESID 50 (S): -0.360 -0.088 1.871 0.793 -0.768 0.421 RESID 51 (R): -0.379 -0.055 -0.615 0.375 -0.687 -0.275 RESID 52 (R): 0.033 0.326 ----- -2.917 0.430 -0.146 RESID 53 (S): 7.206 0.023 ----- -0.230 -1.283 0.129 RESID 54 (K): 0.253 0.477 ----- -1.569 2.874 -0.095 RESID 55 (G): 4.905 ----- 0.974 1.042 ----- 0.467 RESID 56 (I): -1.636 -0.402 1.974 -0.194 0.152 -0.095 RESID 57 (A): -2.338 -0.056 0.132 -0.055 1.062 -0.480 RESID 58 (Y): 0.594 0.036 0.538 0.114 -0.872 -0.049 RESID 59 (V): -1.119 -0.035 -2.839 -0.740 0.316 -0.335 RESID 60 (E): -0.162 0.200 0.285 -1.116 3.550 -0.226 RESID 61 (F): 2.893 0.603 -0.815 -2.388 1.165 1.116 RESID 62 (V): -1.204 -0.267 -0.009 1.115 0.500 -0.450 RESID 63 (D): -1.493 0.385 1.516 -0.562 1.589 0.628 RESID 64 (V): 2.241 -0.303 1.414 1.095 -0.803 0.215 RESID 65 (S): -1.464 -0.053 1.190 -0.560 -0.588 0.522 RESID 66 (S): 1.177 -0.086 -0.331 1.217 0.903 -0.299 RESID 67 (V): -3.251 -0.259 ----- 0.289 -0.227 -0.016 RESID 68 (P): ----- 0.024 2.836 0.341 -0.445 ----- RESID 69 (L): -4.496 0.070 0.876 -0.776 -0.610 -0.954 RESID 70 (A): 1.596 0.462 0.684 0.349 1.901 0.792 RESID 71 (I): 1.288 0.462 2.006 1.091 0.841 0.686 RESID 72 (G): -0.676 ----- -0.862 -0.398 ----- -0.546 RESID 73 (L): 0.326 -0.239 -1.915 0.596 -0.487 0.286 RESID 74 (T): -0.455 -0.188 -0.703 0.655 1.074 0.287 RESID 75 (G): 9.937 ----- ----- 0.030 ----- 1.206 RESID 76 (Q): 0.078 -0.123 0.118 0.155 -1.994 0.279 RESID 77 (R): 1.035 -0.568 0.687 1.131 0.906 -0.189 RESID 78 (V): -3.259 0.052 0.709 -1.942 1.176 -0.192 RESID 79 (L): 0.366 -0.068 ----- 0.413 0.513 0.684 RESID 80 (G): -4.127 ----- ----- 0.292 ----- 0.330 RESID 81 (V): 1.075 0.207 ----- 0.122 3.584 -0.240 RESID 82 (P): ----- -0.598 -0.972 0.391 -1.873 ----- RESID 83 (I): 8.665 -0.117 1.447 2.203 -0.776 0.601 RESID 84 (I): 0.296 -0.059 -2.698 2.904 1.070 -0.681 RESID 85 (V): 7.891 -0.300 ----- 1.626 2.255 -0.174 RESID 86 (Q): 3.838 0.844 -0.578 3.008 4.974 1.380 RESID 87 (A): 4.223 0.196 1.848 0.039 -0.213 1.268 RESID 88 (S): -3.706 -0.324 0.347 0.789 -0.564 -0.001 RESID 89 (Q): -0.154 0.292 1.746 -1.490 2.172 -0.363 RESID 90 (A): 3.735 -0.359 1.607 1.296 -2.170 0.366 RESID 91 (E): -0.536 -0.156 0.118 -0.609 0.571 -0.330 RESID 92 (K): 3.346 -0.078 0.212 0.018 0.141 -0.003 RESID 93 (N): 0.186 0.064 -0.641 0.043 0.677 0.372 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 86 Average Difference: -0.401 +/- 3.236 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 87 Average Difference: -0.016 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 75 Average Difference: -0.513 +/- 1.267 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 92 Average Difference: -0.094 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.471 ppm Count: 87 Average Difference: -0.127 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 86 Average Difference: -0.136 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.394 0.299 RESID 2 (H): C 175.244 175.244 174.926 0.318 RESID 2 (H): CA 55.849 55.849 56.049 -0.200 RESID 2 (H): CB 30.165 30.165 28.995 1.170 RESID 3 (M): HA 4.464 4.464 3.913 0.551 RESID 3 (M): C 175.896 175.896 174.924 0.972 RESID 3 (M): CA 55.188 55.188 56.311 -1.123 RESID 3 (M): CB 32.736 32.736 30.330 2.406 RESID 4 (N): N 120.610 120.610 118.389 2.221 RESID 4 (N): HA 4.752 4.752 4.846 -0.094 RESID 4 (N): C 175.033 175.033 174.195 0.838 RESID 4 (N): CA 52.728 52.728 52.135 0.593 RESID 4 (N): CB 38.604 38.604 40.468 -1.863 RESID 4 (N): H 8.564 8.564 7.625 0.939 RESID 5 (L): N 122.314 122.314 123.899 -1.585 RESID 5 (L): HA 4.610 4.610 4.348 0.262 RESID 5 (L): C 178.178 178.178 177.125 1.053 RESID 5 (L): CA 54.305 54.305 54.928 -0.623 RESID 5 (L): CB 43.343 43.343 42.581 0.762 RESID 5 (L): H 8.046 8.046 8.450 -0.404 RESID 6 (T): N 115.483 115.483 118.564 -3.081 RESID 6 (T): HA 4.626 4.626 4.499 0.127 RESID 6 (T): CA 60.039 60.039 60.248 -0.209 RESID 6 (T): CB 68.119 68.119 68.605 -0.486 RESID 6 (T): H 8.948 8.948 8.152 0.796 RESID 7 (P): HA 4.143 4.143 4.221 -0.078 RESID 7 (P): CA 65.573 65.573 65.395 0.178 RESID 7 (P): CB 31.640 31.640 32.094 -0.454 RESID 8 (E): N 116.691 116.691 118.215 -1.524 RESID 8 (E): HA 4.111 4.111 3.989 0.122 RESID 8 (E): CA 59.572 59.572 59.971 -0.399 RESID 8 (E): CB 28.889 28.889 29.317 -0.428 RESID 8 (E): H 8.753 8.753 8.777 -0.024 RESID 9 (E): N 121.235 121.235 118.346 2.889 RESID 9 (E): HA 4.041 4.041 3.984 0.057 RESID 9 (E): C 180.194 180.194 178.982 1.212 RESID 9 (E): CA 58.527 58.527 59.694 -1.167 RESID 9 (E): CB 30.566 30.566 29.027 1.539 RESID 9 (E): H 7.823 7.823 8.818 -0.995 RESID 10 (R): N 120.373 120.373 117.431 2.942 RESID 10 (R): HA 3.887 3.887 4.049 -0.162 RESID 10 (R): C 180.714 180.714 178.516 2.198 RESID 10 (R): CA 59.785 59.785 59.795 -0.010 RESID 10 (R): CB 29.871 29.871 30.101 -0.230 RESID 10 (R): H 8.363 8.363 7.779 0.584 RESID 11 (D): N 123.103 123.103 118.973 4.130 RESID 11 (D): HA 4.314 4.314 4.572 -0.258 RESID 11 (D): C 179.081 179.081 177.035 2.046 RESID 11 (D): CA 57.683 57.683 56.191 1.492 RESID 11 (D): CB 40.022 40.022 40.911 -0.889 RESID 11 (D): H 8.709 8.709 7.804 0.905 RESID 12 (A): N 119.926 119.926 121.802 -1.876 RESID 12 (A): HA 4.243 4.243 4.249 -0.006 RESID 12 (A): C 177.593 177.593 177.668 -0.075 RESID 12 (A): CA 53.808 53.808 53.360 0.448 RESID 12 (A): CB 18.341 18.341 20.429 -2.088 RESID 12 (A): H 7.615 7.615 7.964 -0.349 RESID 13 (R): N 113.504 113.504 114.977 -1.473 RESID 13 (R): HA 4.427 4.427 3.946 0.481 RESID 13 (R): C 174.905 174.905 174.459 0.446 RESID 13 (R): CA 55.588 55.588 57.433 -1.845 RESID 13 (R): CB 30.789 30.789 29.153 1.636 RESID 13 (R): H 7.204 7.204 8.477 -1.273 RESID 14 (T): N 117.103 117.103 111.332 5.771 RESID 14 (T): HA 5.589 5.589 5.113 0.476 RESID 14 (T): C 174.610 174.610 174.497 0.113 RESID 14 (T): CA 61.993 61.993 61.748 0.245 RESID 14 (T): CB 70.185 70.185 71.483 -1.298 RESID 14 (T): H 7.685 7.685 7.673 0.012 RESID 15 (V): N 117.127 117.127 117.022 0.105 RESID 15 (V): HA 5.080 5.080 4.727 0.353 RESID 15 (V): C 173.786 173.786 173.848 -0.062 RESID 15 (V): CA 58.585 58.585 59.642 -1.057 RESID 15 (V): CB 33.823 33.823 35.032 -1.209 RESID 15 (V): H 9.154 9.154 8.755 0.399 RESID 16 (F): N 122.697 122.697 125.653 -2.956 RESID 16 (F): HA 5.183 5.183 5.130 0.053 RESID 16 (F): C 174.520 174.520 174.394 0.126 RESID 16 (F): CA 54.981 54.981 54.930 0.051 RESID 16 (F): CB 42.266 42.266 39.585 2.681 RESID 16 (F): H 9.359 9.359 8.442 0.917 RESID 17 (C): N 122.356 122.356 127.907 -5.551 RESID 17 (C): HA 5.567 5.567 4.333 1.234 RESID 17 (C): C 173.018 173.018 173.289 -0.271 RESID 17 (C): CA 55.708 55.708 58.139 -2.431 RESID 17 (C): CB 30.776 30.776 29.863 0.913 RESID 17 (C): H 8.931 8.931 8.888 0.043 RESID 18 (M): N 117.884 117.884 127.323 -9.439 RESID 18 (M): HA 4.846 4.846 4.463 0.383 RESID 18 (M): C 173.706 173.706 174.759 -1.053 RESID 18 (M): CA 53.623 53.623 54.550 -0.927 RESID 18 (M): CB 31.772 31.772 30.916 0.856 RESID 18 (M): H 8.818 8.818 8.632 0.186 RESID 19 (Q): N 115.022 115.022 118.966 -3.944 RESID 19 (Q): HA 3.698 3.698 4.382 -0.684 RESID 19 (Q): C 173.403 173.403 174.000 -0.597 RESID 19 (Q): CA 57.009 57.009 55.444 1.565 RESID 19 (Q): CB 27.922 27.922 30.951 -3.029 RESID 19 (Q): H 8.463 8.463 7.995 0.468 RESID 20 (L): N 116.032 116.032 120.513 -4.481 RESID 20 (L): HA 4.254 4.254 4.128 0.126 RESID 20 (L): C 177.827 177.827 176.681 1.146 RESID 20 (L): CA 52.595 52.595 55.092 -2.497 RESID 20 (L): CB 43.258 43.258 42.414 0.843 RESID 20 (L): H 7.685 7.685 7.855 -0.170 RESID 21 (A): N 125.644 125.644 122.320 3.324 RESID 21 (A): HA 4.145 4.145 4.602 -0.457 RESID 21 (A): C 178.868 178.868 177.552 1.316 RESID 21 (A): CA 51.661 51.661 51.112 0.549 RESID 21 (A): CB 19.354 19.354 20.910 -1.556 RESID 21 (A): H 9.473 9.473 7.987 1.486 RESID 22 (A): N 124.495 124.495 122.101 2.394 RESID 22 (A): HA 4.109 4.109 4.208 -0.099 RESID 22 (A): C 179.705 179.705 177.984 1.721 RESID 22 (A): CA 54.560 54.560 53.603 0.957 RESID 22 (A): CB 18.358 18.358 18.787 -0.429 RESID 22 (A): H 8.583 8.583 8.518 0.065 RESID 23 (R): N 111.716 111.716 116.955 -5.239 RESID 23 (R): HA 4.368 4.368 4.521 -0.153 RESID 23 (R): C 176.243 176.243 175.346 0.897 RESID 23 (R): CA 55.136 55.136 55.064 0.072 RESID 23 (R): CB 29.161 29.161 30.307 -1.146 RESID 23 (R): H 7.905 7.905 7.871 0.034 RESID 24 (I): N 121.734 121.734 121.479 0.255 RESID 24 (I): HA 3.892 3.892 3.879 0.013 RESID 24 (I): C 173.297 173.297 175.576 -2.279 RESID 24 (I): CA 61.336 61.336 61.609 -0.273 RESID 24 (I): CB 38.751 38.751 38.843 -0.092 RESID 24 (I): H 7.270 7.270 7.476 -0.206 RESID 25 (R): N 125.810 125.810 124.584 1.226 RESID 25 (R): HA 4.955 4.955 4.689 0.266 RESID 25 (R): CA 52.417 52.417 53.368 -0.951 RESID 25 (R): CB 30.964 30.964 30.848 0.116 RESID 25 (R): H 8.994 8.994 8.251 0.743 RESID 26 (P): HA 4.060 4.060 4.297 -0.237 RESID 26 (P): CA 66.672 66.672 65.422 1.250 RESID 26 (P): CB 31.460 31.460 32.214 -0.754 RESID 27 (R): N 114.118 114.118 119.824 -5.706 RESID 27 (R): HA 4.240 4.240 4.016 0.224 RESID 27 (R): C 178.376 178.376 177.683 0.693 RESID 27 (R): CA 58.115 58.115 59.276 -1.161 RESID 27 (R): CB 29.541 29.541 29.469 0.072 RESID 27 (R): H 8.362 8.362 8.538 -0.176 RESID 28 (D): N 116.954 116.954 119.217 -2.263 RESID 28 (D): HA 4.461 4.461 4.423 0.038 RESID 28 (D): C 180.328 180.328 178.448 1.880 RESID 28 (D): CA 57.527 57.527 57.332 0.195 RESID 28 (D): CB 41.564 41.564 40.226 1.338 RESID 28 (D): H 7.688 7.688 8.412 -0.724 RESID 29 (L): N 117.931 117.931 115.845 2.086 RESID 29 (L): HA 4.317 4.317 4.034 0.283 RESID 29 (L): C 178.541 178.541 177.310 1.231 RESID 29 (L): CA 56.849 56.849 55.942 0.907 RESID 29 (L): CB 41.772 41.772 42.056 -0.284 RESID 29 (L): H 7.173 7.173 7.688 -0.515 RESID 30 (E): N 121.321 121.321 116.145 5.176 RESID 30 (E): HA 3.788 3.788 4.342 -0.554 RESID 30 (E): C 179.497 179.497 177.856 1.641 RESID 30 (E): CA 60.299 60.299 57.372 2.927 RESID 30 (E): CB 29.672 29.672 30.278 -0.606 RESID 30 (E): H 8.632 8.632 7.554 1.078 RESID 31 (E): N 118.162 118.162 120.634 -2.472 RESID 31 (E): HA 4.067 4.067 4.169 -0.102 RESID 31 (E): C 179.635 179.635 178.635 1.000 RESID 31 (E): CA 59.357 59.357 58.715 0.642 RESID 31 (E): CB 29.496 29.496 29.527 -0.031 RESID 31 (E): H 8.405 8.405 8.621 -0.216 RESID 32 (F): N 120.127 120.127 119.193 0.934 RESID 32 (F): HA 4.353 4.353 4.139 0.214 RESID 32 (F): C 177.183 177.183 175.707 1.476 RESID 32 (F): CA 60.941 60.941 60.143 0.798 RESID 32 (F): CB 39.922 39.922 38.843 1.079 RESID 32 (F): H 7.767 7.767 8.060 -0.293 RESID 33 (F): N 112.879 112.879 112.912 -0.033 RESID 33 (F): HA 4.251 4.251 4.633 -0.382 RESID 33 (F): C 177.304 177.304 177.681 -0.377 RESID 33 (F): CA 61.179 61.179 56.223 4.956 RESID 33 (F): CB 38.580 38.580 39.735 -1.155 RESID 33 (F): H 8.489 8.489 7.361 1.128 RESID 34 (S): N 115.870 115.870 115.774 0.096 RESID 34 (S): HA 5.119 5.119 4.611 0.508 RESID 34 (S): C 175.464 175.464 176.217 -0.753 RESID 34 (S): CA 61.268 61.268 60.726 0.542 RESID 34 (S): CB 62.915 62.915 62.974 -0.059 RESID 34 (S): H 7.997 7.997 7.871 0.126 RESID 35 (T): N 110.934 110.934 112.383 -1.449 RESID 35 (T): HA 4.147 4.147 4.225 -0.078 RESID 35 (T): C 176.410 176.410 175.690 0.720 RESID 35 (T): CA 63.756 63.756 64.439 -0.683 RESID 35 (T): CB 68.802 68.802 69.326 -0.524 RESID 35 (T): H 7.188 7.188 8.243 -1.055 RESID 36 (V): N 111.644 111.644 112.891 -1.247 RESID 36 (V): HA 4.623 4.623 4.691 -0.068 RESID 36 (V): C 176.046 176.046 174.901 1.145 RESID 36 (V): CA 60.472 60.472 61.494 -1.022 RESID 36 (V): CB 32.425 32.425 33.545 -1.120 RESID 36 (V): H 7.665 7.665 7.607 0.058 RESID 37 (G): N 109.343 109.343 107.500 1.843 RESID 37 (G): CA 45.269 45.269 45.661 -0.392 RESID 37 (G): H 7.640 7.640 7.557 0.083 RESID 38 (K): N 117.953 117.953 119.665 -1.712 RESID 38 (K): HA 4.539 4.539 4.553 -0.014 RESID 38 (K): CA 55.724 55.724 54.863 0.861 RESID 38 (K): CB 32.875 32.875 35.690 -2.814 RESID 38 (K): H 8.246 8.246 8.385 -0.139 RESID 39 (V): N 128.639 128.639 123.834 4.805 RESID 39 (V): HA 3.685 3.685 4.208 -0.523 RESID 39 (V): CA 62.816 62.816 59.975 2.841 RESID 39 (V): CB 32.992 32.992 34.509 -1.517 RESID 39 (V): H 9.126 9.126 8.188 0.938 RESID 40 (R): N 129.292 129.292 127.061 2.231 RESID 40 (R): HA 4.279 4.279 4.377 -0.098 RESID 40 (R): C 175.643 175.643 175.813 -0.170 RESID 40 (R): CA 56.334 56.334 57.189 -0.855 RESID 40 (R): CB 31.660 31.660 31.659 0.001 RESID 40 (R): H 9.573 9.573 8.858 0.715 RESID 41 (D): N 116.255 116.255 114.352 1.903 RESID 41 (D): HA 4.840 4.840 4.823 0.017 RESID 41 (D): C 173.674 173.674 173.718 -0.044 RESID 41 (D): CA 53.705 53.705 53.716 -0.011 RESID 41 (D): CB 44.903 44.903 44.517 0.386 RESID 41 (D): H 7.762 7.762 7.583 0.179 RESID 42 (V): N 122.442 122.442 118.590 3.852 RESID 42 (V): HA 4.635 4.635 4.735 -0.100 RESID 42 (V): C 174.714 174.714 175.313 -0.599 RESID 42 (V): CA 61.274 61.274 61.235 0.039 RESID 42 (V): CB 34.832 34.832 34.162 0.670 RESID 42 (V): H 7.939 7.939 8.645 -0.706 RESID 43 (R): N 126.687 126.687 126.875 -0.188 RESID 43 (R): HA 4.765 4.765 4.730 0.035 RESID 43 (R): C 175.278 175.278 175.070 0.208 RESID 43 (R): CA 54.378 54.378 54.928 -0.551 RESID 43 (R): CB 32.434 32.434 31.081 1.353 RESID 43 (R): H 9.171 9.171 9.369 -0.198 RESID 44 (M): N 123.092 123.092 123.092 0.000 RESID 44 (M): HA 4.906 4.906 4.702 0.204 RESID 44 (M): C 176.360 176.360 176.470 -0.110 RESID 44 (M): CA 53.152 53.152 55.749 -2.597 RESID 44 (M): CB 32.940 32.940 34.426 -1.486 RESID 44 (M): H 8.939 8.939 8.732 0.207 RESID 45 (I): N 124.146 124.146 126.139 -1.993 RESID 45 (I): HA 4.460 4.460 4.363 0.097 RESID 45 (I): C 175.961 175.961 174.663 1.298 RESID 45 (I): CA 59.947 59.947 60.972 -1.025 RESID 45 (I): CB 38.193 38.193 37.660 0.533 RESID 45 (I): H 8.319 8.319 8.285 0.034 RESID 46 (S): N 121.541 121.541 123.526 -1.985 RESID 46 (S): HA 4.709 4.709 4.601 0.108 RESID 46 (S): C 174.061 174.061 173.373 0.688 RESID 46 (S): CA 57.381 57.381 59.102 -1.721 RESID 46 (S): CB 64.273 64.273 64.821 -0.548 RESID 46 (S): H 8.653 8.653 8.551 0.102 RESID 47 (D): N 123.132 123.132 122.880 0.252 RESID 47 (D): HA 4.658 4.658 4.770 -0.112 RESID 47 (D): C 177.203 177.203 176.255 0.948 RESID 47 (D): CA 53.662 53.662 54.495 -0.833 RESID 47 (D): CB 41.920 41.920 41.276 0.644 RESID 47 (D): H 8.598 8.598 8.349 0.249 RESID 48 (R): N 122.881 122.881 119.711 3.170 RESID 48 (R): HA 4.207 4.207 4.803 -0.596 RESID 48 (R): C 177.090 177.090 176.576 0.514 RESID 48 (R): CA 57.206 57.206 56.780 0.426 RESID 48 (R): CB 29.775 29.775 30.771 -0.997 RESID 48 (R): H 8.648 8.648 8.043 0.605 RESID 49 (N): N 117.245 117.245 115.628 1.617 RESID 49 (N): HA 4.746 4.746 4.770 -0.024 RESID 49 (N): C 175.822 175.822 174.420 1.402 RESID 49 (N): CA 53.592 53.592 53.164 0.428 RESID 49 (N): CB 38.910 38.910 39.879 -0.969 RESID 49 (N): H 8.502 8.502 8.234 0.268 RESID 50 (S): N 114.891 114.891 114.965 -0.074 RESID 50 (S): HA 4.429 4.429 4.277 0.152 RESID 50 (S): C 175.339 175.339 174.009 1.330 RESID 50 (S): CA 58.396 58.396 59.584 -1.188 RESID 50 (S): CB 63.681 63.681 62.837 0.844 RESID 50 (S): H 8.158 8.158 8.313 -0.155 RESID 51 (R): N 120.957 120.957 119.078 1.879 RESID 51 (R): HA 4.289 4.289 4.490 -0.201 RESID 51 (R): C 176.845 176.845 175.893 0.952 RESID 51 (R): CA 56.672 56.672 55.992 0.680 RESID 51 (R): CB 29.620 29.620 31.098 -1.478 RESID 51 (R): H 8.451 8.451 8.152 0.299 RESID 52 (R): N 119.405 119.405 119.632 -0.227 RESID 52 (R): HA 4.420 4.420 4.741 -0.321 RESID 52 (R): CA 55.765 55.765 56.312 -0.547 RESID 52 (R): CB 30.875 30.875 31.190 -0.315 RESID 52 (R): H 8.159 8.159 8.069 0.090 RESID 53 (S): N 116.328 116.328 115.995 0.333 RESID 53 (S): HA 4.492 4.492 4.574 -0.082 RESID 53 (S): CA 58.142 58.142 58.153 -0.011 RESID 53 (S): CB 63.447 63.447 64.528 -1.081 RESID 53 (S): H 8.370 8.370 8.150 0.220 RESID 54 (K): N 122.099 122.099 121.459 0.640 RESID 54 (K): HA 4.499 4.499 4.258 0.241 RESID 54 (K): CA 55.563 55.563 57.131 -1.568 RESID 54 (K): CB 33.079 33.079 32.340 0.739 RESID 54 (K): H 8.374 8.374 8.060 0.314 RESID 55 (G): N 109.513 109.513 108.602 0.911 RESID 55 (G): C 172.962 172.962 172.837 0.125 RESID 55 (G): CA 45.894 45.894 44.728 1.166 RESID 55 (G): H 8.592 8.592 8.117 0.475 RESID 56 (I): N 114.180 114.180 117.850 -3.670 RESID 56 (I): HA 5.012 5.012 5.329 -0.317 RESID 56 (I): C 175.172 175.172 173.513 1.659 RESID 56 (I): CA 58.731 58.731 59.994 -1.263 RESID 56 (I): CB 42.162 42.162 41.877 0.285 RESID 56 (I): H 7.618 7.618 7.746 -0.128 RESID 57 (A): N 121.556 121.556 125.336 -3.780 RESID 57 (A): HA 5.120 5.120 5.362 -0.242 RESID 57 (A): C 175.094 175.094 175.008 0.086 RESID 57 (A): CA 50.699 50.699 51.255 -0.556 RESID 57 (A): CB 24.170 24.170 23.156 1.014 RESID 57 (A): H 8.308 8.308 8.279 0.029 RESID 58 (Y): N 118.387 118.387 118.631 -0.244 RESID 58 (Y): HA 5.481 5.481 5.696 -0.215 RESID 58 (Y): C 175.537 175.537 174.862 0.675 RESID 58 (Y): CA 56.514 56.514 56.309 0.205 RESID 58 (Y): CB 40.607 40.607 42.532 -1.925 RESID 58 (Y): H 8.971 8.971 9.190 -0.219 RESID 59 (V): N 122.978 122.978 121.739 1.239 RESID 59 (V): HA 4.376 4.376 4.536 -0.160 RESID 59 (V): C 172.631 172.631 174.744 -2.113 RESID 59 (V): CA 61.217 61.217 61.528 -0.311 RESID 59 (V): CB 33.575 33.575 34.879 -1.304 RESID 59 (V): H 8.828 8.828 9.377 -0.549 RESID 60 (E): N 128.557 128.557 128.813 -0.256 RESID 60 (E): HA 4.851 4.851 4.582 0.269 RESID 60 (E): C 176.210 176.210 175.698 0.512 RESID 60 (E): CA 53.842 53.842 54.426 -0.584 RESID 60 (E): CB 33.103 33.103 29.755 3.349 RESID 60 (E): H 8.774 8.774 8.683 0.091 RESID 61 (F): N 126.659 126.659 123.753 2.906 RESID 61 (F): HA 4.916 4.916 4.166 0.750 RESID 61 (F): C 176.011 176.011 175.943 0.068 RESID 61 (F): CA 58.586 58.586 60.776 -2.190 RESID 61 (F): CB 41.038 41.038 39.598 1.440 RESID 61 (F): H 9.340 9.340 8.229 1.111 RESID 62 (V): N 118.280 118.280 121.253 -2.973 RESID 62 (V): HA 3.743 3.743 3.952 -0.209 RESID 62 (V): C 176.097 176.097 175.699 0.398 RESID 62 (V): CA 65.785 65.785 64.401 1.384 RESID 62 (V): CB 32.811 32.811 32.347 0.464 RESID 62 (V): H 8.184 8.184 8.602 -0.418 RESID 63 (D): N 118.269 118.269 116.739 1.530 RESID 63 (D): HA 5.192 5.192 4.948 0.244 RESID 63 (D): C 176.648 176.648 176.499 0.149 RESID 63 (D): CA 52.639 52.639 52.387 0.252 RESID 63 (D): CB 44.569 44.569 43.626 0.943 RESID 63 (D): H 8.708 8.708 8.101 0.607 RESID 64 (V): N 121.961 121.961 124.072 -2.111 RESID 64 (V): HA 3.811 3.811 3.817 -0.006 RESID 64 (V): C 178.439 178.439 176.736 1.703 RESID 64 (V): CA 64.819 64.819 64.871 -0.052 RESID 64 (V): CB 32.050 32.050 32.066 -0.016 RESID 64 (V): H 8.609 8.609 8.739 -0.130 RESID 65 (S): N 115.305 115.305 116.567 -1.262 RESID 65 (S): HA 4.143 4.143 4.258 -0.115 RESID 65 (S): C 176.285 176.285 175.079 1.206 RESID 65 (S): CA 60.158 60.158 61.059 -0.901 RESID 65 (S): CB 62.066 62.066 63.100 -1.034 RESID 65 (S): H 8.492 8.492 8.165 0.327 RESID 66 (S): N 116.053 116.053 116.511 -0.458 RESID 66 (S): HA 4.024 4.024 4.249 -0.225 RESID 66 (S): C 174.528 174.528 174.688 -0.160 RESID 66 (S): CA 60.749 60.749 59.260 1.489 RESID 66 (S): CB 63.063 63.063 62.656 0.407 RESID 66 (S): H 7.414 7.414 7.433 -0.019 RESID 67 (V): N 119.830 119.830 122.674 -2.844 RESID 67 (V): HA 3.320 3.320 3.583 -0.263 RESID 67 (V): CA 69.038 69.038 67.634 1.404 RESID 67 (V): CB 29.198 29.198 28.886 0.312 RESID 67 (V): H 7.611 7.611 8.037 -0.426 RESID 68 (P): HA 4.265 4.265 4.287 -0.022 RESID 68 (P): C 180.457 180.457 178.082 2.375 RESID 68 (P): CA 65.072 65.072 64.567 0.505 RESID 68 (P): CB 30.738 30.738 31.107 -0.369 RESID 69 (L): N 115.334 115.334 120.476 -5.142 RESID 69 (L): HA 4.099 4.099 3.996 0.103 RESID 69 (L): C 179.450 179.450 178.331 1.119 RESID 69 (L): CA 56.442 56.442 57.203 -0.760 RESID 69 (L): CB 41.122 41.122 41.640 -0.518 RESID 69 (L): H 6.284 6.284 7.443 -1.159 RESID 70 (A): N 122.703 122.703 120.940 1.763 RESID 70 (A): HA 4.175 4.175 4.029 0.146 RESID 70 (A): C 180.611 180.611 180.200 0.411 RESID 70 (A): CA 54.895 54.895 54.717 0.178 RESID 70 (A): CB 19.544 19.544 17.810 1.734 RESID 70 (A): H 8.342 8.342 7.376 0.966 RESID 71 (I): N 118.692 118.692 119.021 -0.329 RESID 71 (I): HA 4.265 4.265 3.732 0.533 RESID 71 (I): C 179.971 179.971 177.869 2.102 RESID 71 (I): CA 65.117 65.117 64.603 0.514 RESID 71 (I): CB 38.600 38.600 37.659 0.941 RESID 71 (I): H 8.255 8.255 7.540 0.715 RESID 72 (G): N 106.417 106.417 105.534 0.883 RESID 72 (G): C 174.590 174.590 175.110 -0.520 RESID 72 (G): CA 45.891 45.891 46.181 -0.291 RESID 72 (G): H 7.635 7.635 7.911 -0.276 RESID 73 (L): N 120.383 120.383 119.765 0.618 RESID 73 (L): HA 4.411 4.411 4.561 -0.150 RESID 73 (L): C 176.338 176.338 177.995 -1.657 RESID 73 (L): CA 54.949 54.949 54.299 0.650 RESID 73 (L): CB 40.593 40.593 41.608 -1.015 RESID 73 (L): H 7.767 7.767 7.376 0.391 RESID 74 (T): N 115.157 115.157 116.066 -0.909 RESID 74 (T): HA 4.060 4.060 4.274 -0.214 RESID 74 (T): C 175.656 175.656 175.656 0.000 RESID 74 (T): CA 66.177 66.177 65.447 0.730 RESID 74 (T): CB 69.821 69.821 68.699 1.122 RESID 74 (T): H 7.731 7.731 7.617 0.114 RESID 75 (G): N 117.587 117.587 107.759 9.828 RESID 75 (G): CA 44.625 44.625 44.329 0.296 RESID 75 (G): H 9.519 9.519 8.255 1.264 RESID 76 (Q): N 120.027 120.027 119.044 0.983 RESID 76 (Q): HA 4.314 4.314 4.773 -0.459 RESID 76 (Q): C 175.015 175.015 173.948 1.067 RESID 76 (Q): CA 55.819 55.819 53.910 1.909 RESID 76 (Q): CB 28.220 28.220 31.072 -2.852 RESID 76 (Q): H 8.319 8.319 7.897 0.422 RESID 77 (R): N 118.759 118.759 117.090 1.669 RESID 77 (R): HA 4.131 4.131 4.634 -0.503 RESID 77 (R): C 176.209 176.209 174.698 1.511 RESID 77 (R): CA 56.091 56.091 55.060 1.031 RESID 77 (R): CB 31.364 31.364 33.023 -1.659 RESID 77 (R): H 8.544 8.544 8.707 -0.163 RESID 78 (V): N 123.886 123.886 125.423 -1.537 RESID 78 (V): HA 3.835 3.835 4.021 -0.186 RESID 78 (V): C 176.570 176.570 175.660 0.910 RESID 78 (V): CA 61.470 61.470 62.018 -0.548 RESID 78 (V): CB 32.202 32.202 30.978 1.224 RESID 78 (V): H 8.015 8.015 7.909 0.106 RESID 79 (L): N 129.331 129.331 126.983 2.348 RESID 79 (L): HA 3.832 3.832 3.981 -0.149 RESID 79 (L): CA 55.773 55.773 56.102 -0.329 RESID 79 (L): CB 39.541 39.541 39.965 -0.424 RESID 79 (L): H 9.570 9.570 8.545 1.025 RESID 80 (G): N 100.301 100.301 102.780 -2.479 RESID 80 (G): CA 45.229 45.229 44.774 0.455 RESID 80 (G): H 8.316 8.316 7.772 0.544 RESID 81 (V): N 122.763 122.763 122.981 -0.218 RESID 81 (V): HA 4.637 4.637 4.474 0.163 RESID 81 (V): CA 59.355 59.355 59.402 -0.047 RESID 81 (V): CB 34.897 34.897 31.610 3.287 RESID 81 (V): H 7.632 7.632 7.896 -0.264 RESID 82 (P): HA 4.332 4.332 4.762 -0.430 RESID 82 (P): C 175.005 175.005 175.893 -0.888 RESID 82 (P): CA 62.503 62.503 62.136 0.367 RESID 82 (P): CB 31.280 31.280 32.870 -1.590 RESID 83 (I): N 126.022 126.022 116.865 9.157 RESID 83 (I): HA 4.626 4.626 4.364 0.262 RESID 83 (I): C 175.679 175.679 174.402 1.277 RESID 83 (I): CA 60.969 60.969 58.589 2.380 RESID 83 (I): CB 40.913 40.913 41.361 -0.448 RESID 83 (I): H 8.391 8.391 7.690 0.701 RESID 84 (I): N 125.284 125.284 122.437 2.847 RESID 84 (I): HA 4.433 4.433 4.447 -0.014 RESID 84 (I): C 174.418 174.418 177.562 -3.144 RESID 84 (I): CA 61.313 61.313 59.199 2.114 RESID 84 (I): CB 39.900 39.900 38.663 1.237 RESID 84 (I): H 7.842 7.842 8.346 -0.504 RESID 85 (V): N 128.143 128.143 120.063 8.080 RESID 85 (V): HA 3.617 3.617 3.852 -0.235 RESID 85 (V): CA 64.887 64.887 64.081 0.806 RESID 85 (V): CB 34.069 34.069 31.824 2.245 RESID 85 (V): H 8.400 8.400 8.335 0.065 RESID 86 (Q): N 122.965 122.965 120.210 2.755 RESID 86 (Q): HA 4.903 4.903 4.150 0.753 RESID 86 (Q): C 175.590 175.590 176.905 -1.315 RESID 86 (Q): CA 60.756 60.756 57.480 3.276 RESID 86 (Q): CB 34.013 34.013 28.517 5.497 RESID 86 (Q): H 9.242 9.242 7.833 1.409 RESID 87 (A): N 123.174 123.174 119.213 3.961 RESID 87 (A): HA 4.356 4.356 4.005 0.351 RESID 87 (A): C 178.095 178.095 177.156 0.939 RESID 87 (A): CA 52.825 52.825 52.569 0.256 RESID 87 (A): CB 18.534 18.534 17.738 0.796 RESID 87 (A): H 8.907 8.907 8.318 0.589 RESID 88 (S): N 114.952 114.952 112.991 1.961 RESID 88 (S): HA 4.294 4.294 4.216 0.078 RESID 88 (S): C 175.470 175.470 174.629 0.841 RESID 88 (S): CA 59.617 59.617 59.835 -0.218 RESID 88 (S): CB 63.409 63.409 63.502 -0.093 RESID 88 (S): H 8.343 8.343 8.324 0.019 RESID 89 (Q): N 121.151 121.151 118.038 3.113 RESID 89 (Q): HA 4.313 4.313 3.960 0.353 RESID 89 (Q): C 175.838 175.838 174.448 1.390 RESID 89 (Q): CA 55.286 55.286 56.848 -1.562 RESID 89 (Q): CB 29.333 29.333 27.672 1.661 RESID 89 (Q): H 8.348 8.348 8.488 -0.140 RESID 90 (A): N 124.942 124.942 121.667 3.275 RESID 90 (A): HA 4.203 4.203 4.521 -0.318 RESID 90 (A): C 178.381 178.381 178.010 0.371 RESID 90 (A): CA 52.762 52.762 51.541 1.221 RESID 90 (A): CB 19.071 19.071 19.999 -0.928 RESID 90 (A): H 8.245 8.245 7.750 0.495 RESID 91 (E): N 119.604 119.604 120.498 -0.894 RESID 91 (E): HA 4.153 4.153 4.160 -0.007 RESID 91 (E): C 176.986 176.986 176.751 0.235 RESID 91 (E): CA 56.535 56.535 57.182 -0.647 RESID 91 (E): CB 30.029 30.029 29.411 0.618 RESID 91 (E): H 8.414 8.414 8.698 -0.284 RESID 92 (K): N 121.284 121.284 118.279 3.005 RESID 92 (K): HA 4.290 4.290 4.133 0.157 RESID 92 (K): C 176.699 176.699 177.035 -0.336 RESID 92 (K): CA 56.042 56.042 56.699 -0.657 RESID 92 (K): CB 32.705 32.705 32.050 0.655 RESID 92 (K): H 8.212 8.212 7.657 0.555 RESID 93 (N): N 119.221 119.221 118.147 1.074 RESID 93 (N): HA 4.700 4.700 4.671 0.029 RESID 93 (N): C 174.424 174.424 175.382 -0.958 RESID 93 (N): CA 53.110 53.110 52.785 0.325 RESID 93 (N): CB 38.726 38.726 37.177 1.549 RESID 93 (N): H 8.370 8.370 8.030 0.340 N HA C CA CB H RESID 3 (M): ----- 0.551 0.972 -1.123 2.406 ----- RESID 4 (N): 2.221 -0.094 0.838 0.593 -1.863 0.939 RESID 5 (L): -1.585 0.262 1.053 -0.623 0.762 -0.404 RESID 6 (T): -3.081 0.127 ----- -0.209 -0.486 0.796 RESID 7 (P): ----- -0.078 ----- 0.178 -0.454 ----- RESID 8 (E): -1.524 0.122 ----- -0.399 -0.428 -0.024 RESID 9 (E): 2.889 0.057 1.212 -1.167 1.539 -0.995 RESID 10 (R): 2.942 -0.162 2.198 -0.010 -0.230 0.584 RESID 11 (D): 4.130 -0.258 2.046 1.492 -0.889 0.905 RESID 12 (A): -1.876 -0.006 -0.075 0.448 -2.088 -0.349 RESID 13 (R): -1.473 0.481 0.446 -1.845 1.636 -1.273 RESID 14 (T): 5.771 0.476 0.113 0.245 -1.298 0.012 RESID 15 (V): 0.105 0.353 -0.062 -1.057 -1.209 0.399 RESID 16 (F): -2.956 0.053 0.126 0.051 2.681 0.917 RESID 17 (C): -5.551 1.234 -0.271 -2.431 0.913 0.043 RESID 18 (M): -9.439 0.383 -1.053 -0.927 0.856 0.186 RESID 19 (Q): -3.944 -0.684 -0.597 1.565 -3.029 0.468 RESID 20 (L): -4.481 0.126 1.146 -2.497 0.843 -0.170 RESID 21 (A): 3.324 -0.457 1.316 0.549 -1.556 1.486 RESID 22 (A): 2.394 -0.099 1.721 0.957 -0.429 0.065 RESID 23 (R): -5.239 -0.153 0.897 0.072 -1.146 0.034 RESID 24 (I): 0.255 0.013 -2.279 -0.273 -0.092 -0.206 RESID 25 (R): 1.226 0.266 ----- -0.951 0.116 0.743 RESID 26 (P): ----- -0.237 ----- 1.250 -0.754 ----- RESID 27 (R): -5.706 0.224 0.693 -1.161 0.072 -0.176 RESID 28 (D): -2.263 0.038 1.880 0.195 1.338 -0.724 RESID 29 (L): 2.086 0.283 1.231 0.907 -0.284 -0.515 RESID 30 (E): 5.176 -0.554 1.641 2.927 -0.606 1.078 RESID 31 (E): -2.472 -0.102 1.000 0.642 -0.031 -0.216 RESID 32 (F): 0.934 0.214 1.476 0.798 1.079 -0.293 RESID 33 (F): -0.033 -0.382 -0.377 4.956 -1.155 1.128 RESID 34 (S): 0.096 0.508 -0.753 0.542 -0.059 0.126 RESID 35 (T): -1.449 -0.078 0.720 -0.683 -0.524 -1.055 RESID 36 (V): -1.247 -0.068 1.145 -1.022 -1.120 0.058 RESID 37 (G): 1.843 ----- ----- -0.392 ----- 0.083 RESID 38 (K): -1.712 -0.014 ----- 0.861 -2.814 -0.139 RESID 39 (V): 4.805 -0.523 ----- 2.841 -1.517 0.938 RESID 40 (R): 2.231 -0.098 -0.170 -0.855 0.001 0.715 RESID 41 (D): 1.903 0.017 -0.044 -0.011 0.386 0.179 RESID 42 (V): 3.852 -0.100 -0.599 0.039 0.670 -0.706 RESID 43 (R): -0.188 0.035 0.208 -0.551 1.353 -0.198 RESID 44 (M): 0.000 0.204 -0.110 -2.597 -1.486 0.207 RESID 45 (I): -1.993 0.097 1.298 -1.025 0.533 0.034 RESID 46 (S): -1.985 0.108 0.688 -1.721 -0.548 0.102 RESID 47 (D): 0.252 -0.112 0.948 -0.833 0.644 0.249 RESID 48 (R): 3.170 -0.596 0.514 0.426 -0.997 0.605 RESID 49 (N): 1.617 -0.024 1.402 0.428 -0.969 0.268 RESID 50 (S): -0.074 0.152 1.330 -1.188 0.844 -0.155 RESID 51 (R): 1.879 -0.201 0.952 0.680 -1.478 0.299 RESID 52 (R): -0.227 -0.321 ----- -0.547 -0.315 0.090 RESID 53 (S): 0.333 -0.082 ----- -0.011 -1.081 0.220 RESID 54 (K): 0.640 0.241 ----- -1.568 0.739 0.314 RESID 55 (G): 0.911 ----- 0.125 1.166 ----- 0.475 RESID 56 (I): -3.670 -0.317 1.659 -1.263 0.285 -0.128 RESID 57 (A): -3.780 -0.242 0.086 -0.556 1.014 0.029 RESID 58 (Y): -0.244 -0.215 0.675 0.205 -1.925 -0.219 RESID 59 (V): 1.239 -0.160 -2.113 -0.311 -1.304 -0.549 RESID 60 (E): -0.256 0.269 0.512 -0.584 3.349 0.091 RESID 61 (F): 2.906 0.750 0.068 -2.190 1.440 1.111 RESID 62 (V): -2.973 -0.209 0.398 1.384 0.464 -0.418 RESID 63 (D): 1.530 0.244 0.149 0.252 0.943 0.607 RESID 64 (V): -2.111 -0.006 1.703 -0.052 -0.016 -0.130 RESID 65 (S): -1.262 -0.115 1.206 -0.901 -1.034 0.327 RESID 66 (S): -0.458 -0.225 -0.160 1.489 0.407 -0.019 RESID 67 (V): -2.844 -0.263 ----- 1.404 0.312 -0.426 RESID 68 (P): ----- -0.022 2.375 0.505 -0.369 ----- RESID 69 (L): -5.142 0.103 1.119 -0.760 -0.518 -1.159 RESID 70 (A): 1.763 0.146 0.411 0.178 1.734 0.966 RESID 71 (I): -0.329 0.533 2.102 0.514 0.941 0.715 RESID 72 (G): 0.883 ----- -0.520 -0.291 ----- -0.276 RESID 73 (L): 0.618 -0.150 -1.657 0.650 -1.015 0.391 RESID 74 (T): -0.909 -0.214 0.000 0.730 1.122 0.114 RESID 75 (G): 9.828 ----- ----- 0.296 ----- 1.264 RESID 76 (Q): 0.983 -0.459 1.067 1.909 -2.852 0.422 RESID 77 (R): 1.669 -0.503 1.511 1.031 -1.659 -0.163 RESID 78 (V): -1.537 -0.186 0.910 -0.548 1.224 0.106 RESID 79 (L): 2.348 -0.149 ----- -0.329 -0.424 1.025 RESID 80 (G): -2.479 ----- ----- 0.455 ----- 0.544 RESID 81 (V): -0.218 0.163 ----- -0.047 3.287 -0.264 RESID 82 (P): ----- -0.430 -0.888 0.367 -1.590 ----- RESID 83 (I): 9.157 0.262 1.277 2.380 -0.448 0.701 RESID 84 (I): 2.847 -0.014 -3.144 2.114 1.237 -0.504 RESID 85 (V): 8.080 -0.235 ----- 0.806 2.245 0.065 RESID 86 (Q): 2.755 0.753 -1.315 3.276 5.497 1.409 RESID 87 (A): 3.961 0.351 0.939 0.256 0.796 0.589 RESID 88 (S): 1.961 0.078 0.841 -0.218 -0.093 0.019 RESID 89 (Q): 3.113 0.353 1.390 -1.562 1.661 -0.140 RESID 90 (A): 3.275 -0.318 0.371 1.221 -0.928 0.495 RESID 91 (E): -0.894 -0.007 0.235 -0.647 0.618 -0.284 RESID 92 (K): 3.005 0.157 -0.336 -0.657 0.655 0.555 RESID 93 (N): 1.074 0.029 -0.958 0.325 1.549 0.340 DATA CS_STAT_INFO N RMS: 3.209 ppm Count: 86 Average Difference: -0.353 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 87 Average Difference: -0.014 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 75 Average Difference: -0.469 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 92 Average Difference: -0.084 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 87 Average Difference: -0.072 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 86 Average Difference: -0.167 +/- 0.568 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.329 0.364 RESID 2 (H): C 175.244 175.244 173.638 1.606 RESID 2 (H): CA 55.849 55.849 56.947 -1.098 RESID 2 (H): CB 30.165 30.165 29.195 0.970 RESID 3 (M): HA 4.464 4.464 4.323 0.141 RESID 3 (M): C 175.896 175.896 175.296 0.600 RESID 3 (M): CA 55.188 55.188 55.495 -0.307 RESID 3 (M): CB 32.736 32.736 34.190 -1.454 RESID 4 (N): N 120.610 120.610 119.246 1.364 RESID 4 (N): HA 4.752 4.752 4.851 -0.099 RESID 4 (N): C 175.033 175.033 173.965 1.068 RESID 4 (N): CA 52.728 52.728 52.401 0.327 RESID 4 (N): CB 38.604 38.604 39.888 -1.284 RESID 4 (N): H 8.564 8.564 8.052 0.512 RESID 5 (L): N 122.314 122.314 123.007 -0.693 RESID 5 (L): HA 4.610 4.610 4.306 0.304 RESID 5 (L): C 178.178 178.178 177.487 0.691 RESID 5 (L): CA 54.305 54.305 54.916 -0.611 RESID 5 (L): CB 43.343 43.343 41.775 1.568 RESID 5 (L): H 8.046 8.046 8.312 -0.266 RESID 6 (T): N 115.483 115.483 120.348 -4.865 RESID 6 (T): HA 4.626 4.626 4.627 -0.001 RESID 6 (T): CA 60.039 60.039 59.700 0.339 RESID 6 (T): CB 68.119 68.119 70.645 -2.526 RESID 6 (T): H 8.948 8.948 8.340 0.608 RESID 7 (P): HA 4.143 4.143 4.282 -0.139 RESID 7 (P): CA 65.573 65.573 65.195 0.378 RESID 7 (P): CB 31.640 31.640 32.098 -0.458 RESID 8 (E): N 116.691 116.691 119.245 -2.554 RESID 8 (E): HA 4.111 4.111 4.058 0.053 RESID 8 (E): CA 59.572 59.572 59.443 0.129 RESID 8 (E): CB 28.889 28.889 28.965 -0.076 RESID 8 (E): H 8.753 8.753 8.056 0.697 RESID 9 (E): N 121.235 121.235 118.746 2.489 RESID 9 (E): HA 4.041 4.041 4.016 0.025 RESID 9 (E): C 180.194 180.194 178.216 1.978 RESID 9 (E): CA 58.527 58.527 59.276 -0.749 RESID 9 (E): CB 30.566 30.566 29.369 1.197 RESID 9 (E): H 7.823 7.823 8.591 -0.768 RESID 10 (R): N 120.373 120.373 115.600 4.773 RESID 10 (R): HA 3.887 3.887 4.188 -0.301 RESID 10 (R): C 180.714 180.714 177.713 3.001 RESID 10 (R): CA 59.785 59.785 57.872 1.913 RESID 10 (R): CB 29.871 29.871 30.145 -0.274 RESID 10 (R): H 8.363 8.363 7.470 0.893 RESID 11 (D): N 123.103 123.103 120.501 2.602 RESID 11 (D): HA 4.314 4.314 4.519 -0.205 RESID 11 (D): C 179.081 179.081 177.394 1.687 RESID 11 (D): CA 57.683 57.683 56.436 1.247 RESID 11 (D): CB 40.022 40.022 41.571 -1.549 RESID 11 (D): H 8.709 8.709 7.555 1.154 RESID 12 (A): N 119.926 119.926 122.135 -2.209 RESID 12 (A): HA 4.243 4.243 4.281 -0.038 RESID 12 (A): C 177.593 177.593 177.028 0.565 RESID 12 (A): CA 53.808 53.808 51.896 1.912 RESID 12 (A): CB 18.341 18.341 17.539 0.802 RESID 12 (A): H 7.615 7.615 7.890 -0.275 RESID 13 (R): N 113.504 113.504 118.845 -5.341 RESID 13 (R): HA 4.427 4.427 4.412 0.015 RESID 13 (R): C 174.905 174.905 176.591 -1.686 RESID 13 (R): CA 55.588 55.588 55.209 0.379 RESID 13 (R): CB 30.789 30.789 29.821 0.968 RESID 13 (R): H 7.204 7.204 7.833 -0.629 RESID 14 (T): N 117.103 117.103 114.409 2.694 RESID 14 (T): HA 5.589 5.589 4.658 0.931 RESID 14 (T): C 174.610 174.610 174.821 -0.211 RESID 14 (T): CA 61.993 61.993 62.526 -0.533 RESID 14 (T): CB 70.185 70.185 69.871 0.314 RESID 14 (T): H 7.685 7.685 7.685 -0.000 RESID 15 (V): N 117.127 117.127 118.726 -1.599 RESID 15 (V): HA 5.080 5.080 4.535 0.545 RESID 15 (V): C 173.786 173.786 173.966 -0.180 RESID 15 (V): CA 58.585 58.585 59.794 -1.209 RESID 15 (V): CB 33.823 33.823 33.653 0.170 RESID 15 (V): H 9.154 9.154 8.650 0.504 RESID 16 (F): N 122.697 122.697 121.989 0.708 RESID 16 (F): HA 5.183 5.183 5.046 0.137 RESID 16 (F): C 174.520 174.520 174.779 -0.259 RESID 16 (F): CA 54.981 54.981 55.787 -0.806 RESID 16 (F): CB 42.266 42.266 40.266 2.000 RESID 16 (F): H 9.359 9.359 8.602 0.757 RESID 17 (C): N 122.356 122.356 128.726 -6.370 RESID 17 (C): HA 5.567 5.567 4.458 1.109 RESID 17 (C): C 173.018 173.018 174.039 -1.021 RESID 17 (C): CA 55.708 55.708 58.268 -2.560 RESID 17 (C): CB 30.776 30.776 26.426 4.350 RESID 17 (C): H 8.931 8.931 9.220 -0.289 RESID 18 (M): N 117.884 117.884 121.387 -3.503 RESID 18 (M): HA 4.846 4.846 4.001 0.845 RESID 18 (M): C 173.706 173.706 174.957 -1.251 RESID 18 (M): CA 53.623 53.623 55.395 -1.772 RESID 18 (M): CB 31.772 31.772 31.045 0.727 RESID 18 (M): H 8.818 8.818 7.302 1.516 RESID 19 (Q): N 115.022 115.022 119.717 -4.695 RESID 19 (Q): HA 3.698 3.698 4.394 -0.696 RESID 19 (Q): C 173.403 173.403 174.356 -0.953 RESID 19 (Q): CA 57.009 57.009 54.309 2.700 RESID 19 (Q): CB 27.922 27.922 29.834 -1.912 RESID 19 (Q): H 8.463 8.463 7.383 1.080 RESID 20 (L): N 116.032 116.032 120.306 -4.274 RESID 20 (L): HA 4.254 4.254 4.369 -0.115 RESID 20 (L): C 177.827 177.827 177.047 0.780 RESID 20 (L): CA 52.595 52.595 54.839 -2.244 RESID 20 (L): CB 43.258 43.258 42.553 0.704 RESID 20 (L): H 7.685 7.685 7.305 0.380 RESID 21 (A): N 125.644 125.644 122.017 3.627 RESID 21 (A): HA 4.145 4.145 4.536 -0.391 RESID 21 (A): C 178.868 178.868 176.608 2.260 RESID 21 (A): CA 51.661 51.661 51.703 -0.042 RESID 21 (A): CB 19.354 19.354 20.154 -0.800 RESID 21 (A): H 9.473 9.473 8.009 1.464 RESID 22 (A): N 124.495 124.495 120.297 4.198 RESID 22 (A): HA 4.109 4.109 4.583 -0.474 RESID 22 (A): C 179.705 179.705 178.170 1.535 RESID 22 (A): CA 54.560 54.560 52.439 2.121 RESID 22 (A): CB 18.358 18.358 19.396 -1.038 RESID 22 (A): H 8.583 8.583 8.396 0.187 RESID 23 (R): N 111.716 111.716 119.634 -7.918 RESID 23 (R): HA 4.368 4.368 4.602 -0.234 RESID 23 (R): C 176.243 176.243 175.036 1.207 RESID 23 (R): CA 55.136 55.136 55.111 0.025 RESID 23 (R): CB 29.161 29.161 29.530 -0.369 RESID 23 (R): H 7.905 7.905 8.024 -0.119 RESID 24 (I): N 121.734 121.734 121.313 0.421 RESID 24 (I): HA 3.892 3.892 4.216 -0.324 RESID 24 (I): C 173.297 173.297 176.382 -3.085 RESID 24 (I): CA 61.336 61.336 61.508 -0.172 RESID 24 (I): CB 38.751 38.751 38.891 -0.140 RESID 24 (I): H 7.270 7.270 7.825 -0.555 RESID 25 (R): N 125.810 125.810 128.264 -2.454 RESID 25 (R): HA 4.955 4.955 4.652 0.303 RESID 25 (R): CA 52.417 52.417 53.739 -1.322 RESID 25 (R): CB 30.964 30.964 30.362 0.602 RESID 25 (R): H 8.994 8.994 8.560 0.434 RESID 26 (P): HA 4.060 4.060 4.284 -0.224 RESID 26 (P): CA 66.672 66.672 65.625 1.047 RESID 26 (P): CB 31.460 31.460 32.029 -0.569 RESID 27 (R): N 114.118 114.118 118.008 -3.890 RESID 27 (R): HA 4.240 4.240 4.216 0.024 RESID 27 (R): C 178.376 178.376 177.427 0.949 RESID 27 (R): CA 58.115 58.115 59.312 -1.197 RESID 27 (R): CB 29.541 29.541 29.888 -0.347 RESID 27 (R): H 8.362 8.362 8.469 -0.107 RESID 28 (D): N 116.954 116.954 119.636 -2.682 RESID 28 (D): HA 4.461 4.461 4.380 0.081 RESID 28 (D): C 180.328 180.328 178.644 1.684 RESID 28 (D): CA 57.527 57.527 57.217 0.310 RESID 28 (D): CB 41.564 41.564 40.234 1.329 RESID 28 (D): H 7.688 7.688 7.666 0.022 RESID 29 (L): N 117.931 117.931 116.732 1.199 RESID 29 (L): HA 4.317 4.317 4.242 0.075 RESID 29 (L): C 178.541 178.541 178.331 0.210 RESID 29 (L): CA 56.849 56.849 57.109 -0.260 RESID 29 (L): CB 41.772 41.772 41.291 0.481 RESID 29 (L): H 7.173 7.173 7.555 -0.382 RESID 30 (E): N 121.321 121.321 115.380 5.941 RESID 30 (E): HA 3.788 3.788 4.397 -0.609 RESID 30 (E): C 179.497 179.497 177.448 2.049 RESID 30 (E): CA 60.299 60.299 57.437 2.862 RESID 30 (E): CB 29.672 29.672 30.148 -0.476 RESID 30 (E): H 8.632 8.632 7.798 0.834 RESID 31 (E): N 118.162 118.162 119.032 -0.870 RESID 31 (E): HA 4.067 4.067 4.247 -0.180 RESID 31 (E): C 179.635 179.635 178.308 1.327 RESID 31 (E): CA 59.357 59.357 57.860 1.497 RESID 31 (E): CB 29.496 29.496 29.807 -0.311 RESID 31 (E): H 8.405 8.405 8.361 0.044 RESID 32 (F): N 120.127 120.127 122.051 -1.924 RESID 32 (F): HA 4.353 4.353 3.945 0.408 RESID 32 (F): C 177.183 177.183 175.720 1.463 RESID 32 (F): CA 60.941 60.941 59.803 1.138 RESID 32 (F): CB 39.922 39.922 38.476 1.446 RESID 32 (F): H 7.767 7.767 7.570 0.197 RESID 33 (F): N 112.879 112.879 112.205 0.674 RESID 33 (F): HA 4.251 4.251 4.944 -0.693 RESID 33 (F): C 177.304 177.304 177.267 0.037 RESID 33 (F): CA 61.179 61.179 56.131 5.048 RESID 33 (F): CB 38.580 38.580 38.462 0.118 RESID 33 (F): H 8.489 8.489 7.799 0.690 RESID 34 (S): N 115.870 115.870 115.934 -0.064 RESID 34 (S): HA 5.119 5.119 4.912 0.207 RESID 34 (S): C 175.464 175.464 176.808 -1.344 RESID 34 (S): CA 61.268 61.268 60.214 1.054 RESID 34 (S): CB 62.915 62.915 63.798 -0.883 RESID 34 (S): H 7.997 7.997 7.969 0.028 RESID 35 (T): N 110.934 110.934 116.628 -5.694 RESID 35 (T): HA 4.147 4.147 4.123 0.024 RESID 35 (T): C 176.410 176.410 175.126 1.284 RESID 35 (T): CA 63.756 63.756 64.989 -1.233 RESID 35 (T): CB 68.802 68.802 69.139 -0.337 RESID 35 (T): H 7.188 7.188 8.135 -0.947 RESID 36 (V): N 111.644 111.644 116.076 -4.432 RESID 36 (V): HA 4.623 4.623 4.582 0.041 RESID 36 (V): C 176.046 176.046 174.208 1.838 RESID 36 (V): CA 60.472 60.472 60.525 -0.053 RESID 36 (V): CB 32.425 32.425 31.600 0.825 RESID 36 (V): H 7.665 7.665 7.568 0.097 RESID 37 (G): N 109.343 109.343 109.187 0.156 RESID 37 (G): CA 45.269 45.269 46.014 -0.745 RESID 37 (G): H 7.640 7.640 7.516 0.124 RESID 38 (K): N 117.953 117.953 121.001 -3.048 RESID 38 (K): HA 4.539 4.539 4.545 -0.006 RESID 38 (K): CA 55.724 55.724 54.439 1.285 RESID 38 (K): CB 32.875 32.875 35.347 -2.472 RESID 38 (K): H 8.246 8.246 8.444 -0.198 RESID 39 (V): N 128.639 128.639 125.511 3.128 RESID 39 (V): HA 3.685 3.685 3.351 0.334 RESID 39 (V): CA 62.816 62.816 62.110 0.706 RESID 39 (V): CB 32.992 32.992 32.410 0.582 RESID 39 (V): H 9.126 9.126 8.421 0.705 RESID 40 (R): N 129.292 129.292 126.805 2.487 RESID 40 (R): HA 4.279 4.279 4.140 0.139 RESID 40 (R): C 175.643 175.643 176.048 -0.405 RESID 40 (R): CA 56.334 56.334 57.800 -1.466 RESID 40 (R): CB 31.660 31.660 31.411 0.249 RESID 40 (R): H 9.573 9.573 8.947 0.626 RESID 41 (D): N 116.255 116.255 113.293 2.962 RESID 41 (D): HA 4.840 4.840 4.759 0.081 RESID 41 (D): C 173.674 173.674 173.772 -0.098 RESID 41 (D): CA 53.705 53.705 53.365 0.340 RESID 41 (D): CB 44.903 44.903 44.776 0.127 RESID 41 (D): H 7.762 7.762 7.685 0.077 RESID 42 (V): N 122.442 122.442 119.184 3.258 RESID 42 (V): HA 4.635 4.635 4.276 0.359 RESID 42 (V): C 174.714 174.714 175.462 -0.748 RESID 42 (V): CA 61.274 61.274 61.233 0.041 RESID 42 (V): CB 34.832 34.832 32.948 1.884 RESID 42 (V): H 7.939 7.939 8.346 -0.407 RESID 43 (R): N 126.687 126.687 128.499 -1.812 RESID 43 (R): HA 4.765 4.765 4.342 0.423 RESID 43 (R): C 175.278 175.278 175.040 0.238 RESID 43 (R): CA 54.378 54.378 56.075 -1.698 RESID 43 (R): CB 32.434 32.434 31.442 0.992 RESID 43 (R): H 9.171 9.171 8.927 0.244 RESID 44 (M): N 123.092 123.092 119.040 4.052 RESID 44 (M): HA 4.906 4.906 4.725 0.181 RESID 44 (M): C 176.360 176.360 174.716 1.644 RESID 44 (M): CA 53.152 53.152 55.185 -2.033 RESID 44 (M): CB 32.940 32.940 36.390 -3.450 RESID 44 (M): H 8.939 8.939 8.457 0.482 RESID 45 (I): N 124.146 124.146 125.855 -1.709 RESID 45 (I): HA 4.460 4.460 4.269 0.191 RESID 45 (I): C 175.961 175.961 175.829 0.132 RESID 45 (I): CA 59.947 59.947 61.278 -1.331 RESID 45 (I): CB 38.193 38.193 36.894 1.299 RESID 45 (I): H 8.319 8.319 8.954 -0.635 RESID 46 (S): N 121.541 121.541 125.103 -3.562 RESID 46 (S): HA 4.709 4.709 4.304 0.405 RESID 46 (S): C 174.061 174.061 174.018 0.043 RESID 46 (S): CA 57.381 57.381 58.688 -1.308 RESID 46 (S): CB 64.273 64.273 62.401 1.872 RESID 46 (S): H 8.653 8.653 8.531 0.122 RESID 47 (D): N 123.132 123.132 121.495 1.637 RESID 47 (D): HA 4.658 4.658 4.227 0.431 RESID 47 (D): C 177.203 177.203 175.418 1.785 RESID 47 (D): CA 53.662 53.662 56.063 -2.401 RESID 47 (D): CB 41.920 41.920 41.501 0.419 RESID 47 (D): H 8.598 8.598 8.281 0.317 RESID 48 (R): N 122.881 122.881 119.879 3.002 RESID 48 (R): HA 4.207 4.207 4.240 -0.033 RESID 48 (R): C 177.090 177.090 176.486 0.604 RESID 48 (R): CA 57.206 57.206 57.634 -0.428 RESID 48 (R): CB 29.775 29.775 31.336 -1.561 RESID 48 (R): H 8.648 8.648 8.434 0.214 RESID 49 (N): N 117.245 117.245 114.420 2.825 RESID 49 (N): HA 4.746 4.746 4.875 -0.129 RESID 49 (N): C 175.822 175.822 175.752 0.070 RESID 49 (N): CA 53.592 53.592 53.565 0.027 RESID 49 (N): CB 38.910 38.910 40.788 -1.878 RESID 49 (N): H 8.502 8.502 8.375 0.127 RESID 50 (S): N 114.891 114.891 117.586 -2.695 RESID 50 (S): HA 4.429 4.429 4.778 -0.349 RESID 50 (S): C 175.339 175.339 173.907 1.432 RESID 50 (S): CA 58.396 58.396 59.163 -0.767 RESID 50 (S): CB 63.681 63.681 65.252 -1.571 RESID 50 (S): H 8.158 8.158 8.119 0.039 RESID 51 (R): N 120.957 120.957 118.366 2.591 RESID 51 (R): HA 4.289 4.289 4.617 -0.328 RESID 51 (R): C 176.845 176.845 174.497 2.348 RESID 51 (R): CA 56.672 56.672 56.202 0.470 RESID 51 (R): CB 29.620 29.620 30.721 -1.101 RESID 51 (R): H 8.451 8.451 8.546 -0.095 RESID 52 (R): N 119.405 119.405 119.626 -0.221 RESID 52 (R): HA 4.420 4.420 4.693 -0.273 RESID 52 (R): CA 55.765 55.765 54.400 1.365 RESID 52 (R): CB 30.875 30.875 29.163 1.712 RESID 52 (R): H 8.159 8.159 8.387 -0.228 RESID 53 (S): N 116.328 116.328 118.071 -1.743 RESID 53 (S): HA 4.492 4.492 4.255 0.237 RESID 53 (S): CA 58.142 58.142 60.711 -2.569 RESID 53 (S): CB 63.447 63.447 63.343 0.104 RESID 53 (S): H 8.370 8.370 8.506 -0.136 RESID 54 (K): N 122.099 122.099 118.240 3.859 RESID 54 (K): HA 4.499 4.499 4.158 0.341 RESID 54 (K): CA 55.563 55.563 56.527 -0.964 RESID 54 (K): CB 33.079 33.079 30.992 2.087 RESID 54 (K): H 8.374 8.374 8.241 0.133 RESID 55 (G): N 109.513 109.513 105.604 3.909 RESID 55 (G): C 172.962 172.962 173.569 -0.607 RESID 55 (G): CA 45.894 45.894 45.056 0.838 RESID 55 (G): H 8.592 8.592 8.474 0.118 RESID 56 (I): N 114.180 114.180 114.876 -0.696 RESID 56 (I): HA 5.012 5.012 5.122 -0.111 RESID 56 (I): C 175.172 175.172 173.815 1.357 RESID 56 (I): CA 58.731 58.731 58.577 0.154 RESID 56 (I): CB 42.162 42.162 42.273 -0.111 RESID 56 (I): H 7.618 7.618 7.671 -0.053 RESID 57 (A): N 121.556 121.556 125.242 -3.686 RESID 57 (A): HA 5.120 5.120 4.842 0.278 RESID 57 (A): C 175.094 175.094 174.551 0.543 RESID 57 (A): CA 50.699 50.699 51.327 -0.627 RESID 57 (A): CB 24.170 24.170 22.469 1.701 RESID 57 (A): H 8.308 8.308 7.854 0.454 RESID 58 (Y): N 118.387 118.387 118.142 0.245 RESID 58 (Y): HA 5.481 5.481 5.573 -0.092 RESID 58 (Y): C 175.537 175.537 175.783 -0.246 RESID 58 (Y): CA 56.514 56.514 56.747 -0.233 RESID 58 (Y): CB 40.607 40.607 41.620 -1.013 RESID 58 (Y): H 8.971 8.971 8.658 0.313 RESID 59 (V): N 122.978 122.978 123.513 -0.535 RESID 59 (V): HA 4.376 4.376 4.532 -0.156 RESID 59 (V): C 172.631 172.631 175.252 -2.621 RESID 59 (V): CA 61.217 61.217 60.798 0.419 RESID 59 (V): CB 33.575 33.575 34.500 -0.925 RESID 59 (V): H 8.828 8.828 8.747 0.081 RESID 60 (E): N 128.557 128.557 126.802 1.755 RESID 60 (E): HA 4.851 4.851 4.469 0.382 RESID 60 (E): C 176.210 176.210 175.058 1.152 RESID 60 (E): CA 53.842 53.842 56.102 -2.260 RESID 60 (E): CB 33.103 33.103 29.941 3.162 RESID 60 (E): H 8.774 8.774 8.894 -0.120 RESID 61 (F): N 126.659 126.659 122.117 4.542 RESID 61 (F): HA 4.916 4.916 4.531 0.385 RESID 61 (F): C 176.011 176.011 175.593 0.418 RESID 61 (F): CA 58.586 58.586 58.374 0.212 RESID 61 (F): CB 41.038 41.038 41.997 -0.959 RESID 61 (F): H 9.340 9.340 8.605 0.735 RESID 62 (V): N 118.280 118.280 119.360 -1.080 RESID 62 (V): HA 3.743 3.743 4.061 -0.318 RESID 62 (V): C 176.097 176.097 175.841 0.256 RESID 62 (V): CA 65.785 65.785 62.922 2.863 RESID 62 (V): CB 32.811 32.811 32.215 0.596 RESID 62 (V): H 8.184 8.184 8.237 -0.053 RESID 63 (D): N 118.269 118.269 118.728 -0.459 RESID 63 (D): HA 5.192 5.192 4.825 0.367 RESID 63 (D): C 176.648 176.648 175.184 1.464 RESID 63 (D): CA 52.639 52.639 52.813 -0.174 RESID 63 (D): CB 44.569 44.569 44.117 0.452 RESID 63 (D): H 8.708 8.708 7.768 0.940 RESID 64 (V): N 121.961 121.961 119.898 2.063 RESID 64 (V): HA 3.811 3.811 3.986 -0.175 RESID 64 (V): C 178.439 178.439 177.021 1.418 RESID 64 (V): CA 64.819 64.819 64.136 0.683 RESID 64 (V): CB 32.050 32.050 33.076 -1.026 RESID 64 (V): H 8.609 8.609 8.384 0.225 RESID 65 (S): N 115.305 115.305 116.208 -0.903 RESID 65 (S): HA 4.143 4.143 4.150 -0.007 RESID 65 (S): C 176.285 176.285 176.213 0.072 RESID 65 (S): CA 60.158 60.158 61.667 -1.510 RESID 65 (S): CB 62.066 62.066 62.948 -0.882 RESID 65 (S): H 8.492 8.492 8.618 -0.126 RESID 66 (S): N 116.053 116.053 116.280 -0.227 RESID 66 (S): HA 4.024 4.024 4.118 -0.094 RESID 66 (S): C 174.528 174.528 175.110 -0.582 RESID 66 (S): CA 60.749 60.749 60.388 0.361 RESID 66 (S): CB 63.063 63.063 62.162 0.901 RESID 66 (S): H 7.414 7.414 7.902 -0.488 RESID 67 (V): N 119.830 119.830 122.815 -2.985 RESID 67 (V): HA 3.320 3.320 3.664 -0.344 RESID 67 (V): CA 69.038 69.038 67.595 1.443 RESID 67 (V): CB 29.198 29.198 28.782 0.416 RESID 67 (V): H 7.611 7.611 8.314 -0.703 RESID 68 (P): HA 4.265 4.265 4.261 0.004 RESID 68 (P): C 180.457 180.457 178.539 1.918 RESID 68 (P): CA 65.072 65.072 65.072 -0.000 RESID 68 (P): CB 30.738 30.738 31.199 -0.461 RESID 69 (L): N 115.334 115.334 120.616 -5.282 RESID 69 (L): HA 4.099 4.099 4.005 0.094 RESID 69 (L): C 179.450 179.450 178.537 0.913 RESID 69 (L): CA 56.442 56.442 57.162 -0.720 RESID 69 (L): CB 41.122 41.122 41.721 -0.599 RESID 69 (L): H 6.284 6.284 7.230 -0.946 RESID 70 (A): N 122.703 122.703 121.525 1.178 RESID 70 (A): HA 4.175 4.175 3.754 0.421 RESID 70 (A): C 180.611 180.611 179.927 0.684 RESID 70 (A): CA 54.895 54.895 54.639 0.256 RESID 70 (A): CB 19.544 19.544 17.596 1.948 RESID 70 (A): H 8.342 8.342 7.902 0.440 RESID 71 (I): N 118.692 118.692 118.339 0.353 RESID 71 (I): HA 4.265 4.265 3.609 0.656 RESID 71 (I): C 179.971 179.971 177.848 2.123 RESID 71 (I): CA 65.117 65.117 64.766 0.351 RESID 71 (I): CB 38.600 38.600 37.520 1.080 RESID 71 (I): H 8.255 8.255 7.576 0.679 RESID 72 (G): N 106.417 106.417 106.191 0.226 RESID 72 (G): C 174.590 174.590 174.719 -0.129 RESID 72 (G): CA 45.891 45.891 46.443 -0.552 RESID 72 (G): H 7.635 7.635 7.922 -0.287 RESID 73 (L): N 120.383 120.383 119.423 0.960 RESID 73 (L): HA 4.411 4.411 4.672 -0.261 RESID 73 (L): C 176.338 176.338 178.087 -1.749 RESID 73 (L): CA 54.949 54.949 53.811 1.138 RESID 73 (L): CB 40.593 40.593 42.247 -1.654 RESID 73 (L): H 7.767 7.767 7.554 0.213 RESID 74 (T): N 115.157 115.157 117.490 -2.333 RESID 74 (T): HA 4.060 4.060 4.190 -0.130 RESID 74 (T): C 175.656 175.656 176.051 -0.395 RESID 74 (T): CA 66.177 66.177 66.655 -0.478 RESID 74 (T): CB 69.821 69.821 68.606 1.215 RESID 74 (T): H 7.731 7.731 7.951 -0.220 RESID 75 (G): N 117.587 117.587 106.693 10.894 RESID 75 (G): CA 44.625 44.625 44.586 0.039 RESID 75 (G): H 9.519 9.519 8.470 1.049 RESID 76 (Q): N 120.027 120.027 119.054 0.973 RESID 76 (Q): HA 4.314 4.314 4.725 -0.411 RESID 76 (Q): C 175.015 175.015 173.766 1.249 RESID 76 (Q): CA 55.819 55.819 54.312 1.507 RESID 76 (Q): CB 28.220 28.220 32.671 -4.451 RESID 76 (Q): H 8.319 8.319 8.067 0.252 RESID 77 (R): N 118.759 118.759 118.191 0.568 RESID 77 (R): HA 4.131 4.131 4.741 -0.610 RESID 77 (R): C 176.209 176.209 174.707 1.502 RESID 77 (R): CA 56.091 56.091 54.753 1.338 RESID 77 (R): CB 31.364 31.364 32.955 -1.591 RESID 77 (R): H 8.544 8.544 8.600 -0.056 RESID 78 (V): N 123.886 123.886 124.082 -0.196 RESID 78 (V): HA 3.835 3.835 3.804 0.031 RESID 78 (V): C 176.570 176.570 175.230 1.340 RESID 78 (V): CA 61.470 61.470 61.563 -0.093 RESID 78 (V): CB 32.202 32.202 31.411 0.791 RESID 78 (V): H 8.015 8.015 7.750 0.265 RESID 79 (L): N 129.331 129.331 126.054 3.277 RESID 79 (L): HA 3.832 3.832 3.971 -0.139 RESID 79 (L): CA 55.773 55.773 55.385 0.388 RESID 79 (L): CB 39.541 39.541 39.821 -0.280 RESID 79 (L): H 9.570 9.570 8.599 0.971 RESID 80 (G): N 100.301 100.301 101.993 -1.692 RESID 80 (G): CA 45.229 45.229 44.550 0.679 RESID 80 (G): H 8.316 8.316 7.955 0.361 RESID 81 (V): N 122.763 122.763 122.661 0.102 RESID 81 (V): HA 4.637 4.637 4.525 0.112 RESID 81 (V): CA 59.355 59.355 58.992 0.362 RESID 81 (V): CB 34.897 34.897 31.750 3.147 RESID 81 (V): H 7.632 7.632 7.913 -0.281 RESID 82 (P): HA 4.332 4.332 5.034 -0.702 RESID 82 (P): C 175.005 175.005 176.219 -1.214 RESID 82 (P): CA 62.503 62.503 62.121 0.382 RESID 82 (P): CB 31.280 31.280 32.947 -1.667 RESID 83 (I): N 126.022 126.022 117.985 8.037 RESID 83 (I): HA 4.626 4.626 4.572 0.054 RESID 83 (I): C 175.679 175.679 174.382 1.297 RESID 83 (I): CA 60.969 60.969 58.700 2.269 RESID 83 (I): CB 40.913 40.913 41.775 -0.862 RESID 83 (I): H 8.391 8.391 7.917 0.474 RESID 84 (I): N 125.284 125.284 119.045 6.239 RESID 84 (I): HA 4.433 4.433 4.445 -0.012 RESID 84 (I): C 174.418 174.418 177.308 -2.890 RESID 84 (I): CA 61.313 61.313 58.281 3.032 RESID 84 (I): CB 39.900 39.900 39.941 -0.042 RESID 84 (I): H 7.842 7.842 8.305 -0.463 RESID 85 (V): N 128.143 128.143 124.667 3.476 RESID 85 (V): HA 3.617 3.617 3.633 -0.016 RESID 85 (V): CA 64.887 64.887 64.922 -0.035 RESID 85 (V): CB 34.069 34.069 32.110 1.959 RESID 85 (V): H 8.400 8.400 8.372 0.028 RESID 86 (Q): N 122.965 122.965 117.029 5.936 RESID 86 (Q): HA 4.903 4.903 4.103 0.800 RESID 86 (Q): C 175.590 175.590 176.406 -0.816 RESID 86 (Q): CA 60.756 60.756 57.046 3.710 RESID 86 (Q): CB 34.013 34.013 28.785 5.228 RESID 86 (Q): H 9.242 9.242 7.885 1.357 RESID 87 (A): N 123.174 123.174 119.656 3.518 RESID 87 (A): HA 4.356 4.356 3.970 0.386 RESID 87 (A): C 178.095 178.095 176.188 1.907 RESID 87 (A): CA 52.825 52.825 52.982 -0.157 RESID 87 (A): CB 18.534 18.534 18.219 0.315 RESID 87 (A): H 8.907 8.907 7.942 0.965 RESID 88 (S): N 114.952 114.952 117.724 -2.772 RESID 88 (S): HA 4.294 4.294 4.588 -0.294 RESID 88 (S): C 175.470 175.470 174.045 1.425 RESID 88 (S): CA 59.617 59.617 58.550 1.067 RESID 88 (S): CB 63.409 63.409 63.633 -0.224 RESID 88 (S): H 8.343 8.343 8.386 -0.043 RESID 89 (Q): N 121.151 121.151 126.149 -4.998 RESID 89 (Q): HA 4.313 4.313 4.554 -0.241 RESID 89 (Q): C 175.838 175.838 175.081 0.757 RESID 89 (Q): CA 55.286 55.286 54.680 0.606 RESID 89 (Q): CB 29.333 29.333 31.367 -2.034 RESID 89 (Q): H 8.348 8.348 8.254 0.094 RESID 90 (A): N 124.942 124.942 125.440 -0.498 RESID 90 (A): HA 4.203 4.203 4.365 -0.162 RESID 90 (A): C 178.381 178.381 178.370 0.011 RESID 90 (A): CA 52.762 52.762 51.755 1.007 RESID 90 (A): CB 19.071 19.071 19.362 -0.291 RESID 90 (A): H 8.245 8.245 8.309 -0.064 RESID 91 (E): N 119.604 119.604 119.279 0.325 RESID 91 (E): HA 4.153 4.153 4.236 -0.083 RESID 91 (E): C 176.986 176.986 176.226 0.760 RESID 91 (E): CA 56.535 56.535 56.952 -0.417 RESID 91 (E): CB 30.029 30.029 28.672 1.357 RESID 91 (E): H 8.414 8.414 8.756 -0.342 RESID 92 (K): N 121.284 121.284 117.230 4.054 RESID 92 (K): HA 4.290 4.290 4.413 -0.123 RESID 92 (K): C 176.699 176.699 177.460 -0.761 RESID 92 (K): CA 56.042 56.042 56.263 -0.221 RESID 92 (K): CB 32.705 32.705 32.877 -0.172 RESID 92 (K): H 8.212 8.212 7.829 0.383 RESID 93 (N): N 119.221 119.221 118.176 1.045 RESID 93 (N): HA 4.700 4.700 4.665 0.035 RESID 93 (N): C 174.424 174.424 174.954 -0.530 RESID 93 (N): CA 53.110 53.110 53.050 0.060 RESID 93 (N): CB 38.726 38.726 38.830 -0.104 RESID 93 (N): H 8.370 8.370 8.034 0.336 N HA C CA CB H RESID 3 (M): ----- 0.141 0.600 -0.307 -1.454 ----- RESID 4 (N): 1.364 -0.099 1.068 0.327 -1.284 0.512 RESID 5 (L): -0.693 0.304 0.691 -0.611 1.568 -0.266 RESID 6 (T): -4.865 -0.001 ----- 0.339 -2.526 0.608 RESID 7 (P): ----- -0.139 ----- 0.378 -0.458 ----- RESID 8 (E): -2.554 0.053 ----- 0.129 -0.076 0.697 RESID 9 (E): 2.489 0.025 1.978 -0.749 1.197 -0.768 RESID 10 (R): 4.773 -0.301 3.001 1.913 -0.274 0.893 RESID 11 (D): 2.602 -0.205 1.687 1.247 -1.549 1.154 RESID 12 (A): -2.209 -0.038 0.565 1.912 0.802 -0.275 RESID 13 (R): -5.341 0.015 -1.686 0.379 0.968 -0.629 RESID 14 (T): 2.694 0.931 -0.211 -0.533 0.314 -0.000 RESID 15 (V): -1.599 0.545 -0.180 -1.209 0.170 0.504 RESID 16 (F): 0.708 0.137 -0.259 -0.806 2.000 0.757 RESID 17 (C): -6.370 1.109 -1.021 -2.560 4.350 -0.289 RESID 18 (M): -3.503 0.845 -1.251 -1.772 0.727 1.516 RESID 19 (Q): -4.695 -0.696 -0.953 2.700 -1.912 1.080 RESID 20 (L): -4.274 -0.115 0.780 -2.244 0.704 0.380 RESID 21 (A): 3.627 -0.391 2.260 -0.042 -0.800 1.464 RESID 22 (A): 4.198 -0.474 1.535 2.121 -1.038 0.187 RESID 23 (R): -7.918 -0.234 1.207 0.025 -0.369 -0.119 RESID 24 (I): 0.421 -0.324 -3.085 -0.172 -0.140 -0.555 RESID 25 (R): -2.454 0.303 ----- -1.322 0.602 0.434 RESID 26 (P): ----- -0.224 ----- 1.047 -0.569 ----- RESID 27 (R): -3.890 0.024 0.949 -1.197 -0.347 -0.107 RESID 28 (D): -2.682 0.081 1.684 0.310 1.329 0.022 RESID 29 (L): 1.199 0.075 0.210 -0.260 0.481 -0.382 RESID 30 (E): 5.941 -0.609 2.049 2.862 -0.476 0.834 RESID 31 (E): -0.870 -0.180 1.327 1.497 -0.311 0.044 RESID 32 (F): -1.924 0.408 1.463 1.138 1.446 0.197 RESID 33 (F): 0.674 -0.693 0.037 5.048 0.118 0.690 RESID 34 (S): -0.064 0.207 -1.344 1.054 -0.883 0.028 RESID 35 (T): -5.694 0.024 1.284 -1.233 -0.337 -0.947 RESID 36 (V): -4.432 0.041 1.838 -0.053 0.825 0.097 RESID 37 (G): 0.156 ----- ----- -0.745 ----- 0.124 RESID 38 (K): -3.048 -0.006 ----- 1.285 -2.472 -0.198 RESID 39 (V): 3.128 0.334 ----- 0.706 0.582 0.705 RESID 40 (R): 2.487 0.139 -0.405 -1.466 0.249 0.626 RESID 41 (D): 2.962 0.081 -0.098 0.340 0.127 0.077 RESID 42 (V): 3.258 0.359 -0.748 0.041 1.884 -0.407 RESID 43 (R): -1.812 0.423 0.238 -1.698 0.992 0.244 RESID 44 (M): 4.052 0.181 1.644 -2.033 -3.450 0.482 RESID 45 (I): -1.709 0.191 0.132 -1.331 1.299 -0.635 RESID 46 (S): -3.562 0.405 0.043 -1.308 1.872 0.122 RESID 47 (D): 1.637 0.431 1.785 -2.401 0.419 0.317 RESID 48 (R): 3.002 -0.033 0.604 -0.428 -1.561 0.214 RESID 49 (N): 2.825 -0.129 0.070 0.027 -1.878 0.127 RESID 50 (S): -2.695 -0.349 1.432 -0.767 -1.571 0.039 RESID 51 (R): 2.591 -0.328 2.348 0.470 -1.101 -0.095 RESID 52 (R): -0.221 -0.273 ----- 1.365 1.712 -0.228 RESID 53 (S): -1.743 0.237 ----- -2.569 0.104 -0.136 RESID 54 (K): 3.859 0.341 ----- -0.964 2.087 0.133 RESID 55 (G): 3.909 ----- -0.607 0.838 ----- 0.118 RESID 56 (I): -0.696 -0.111 1.357 0.154 -0.111 -0.053 RESID 57 (A): -3.686 0.278 0.543 -0.627 1.701 0.454 RESID 58 (Y): 0.245 -0.092 -0.246 -0.233 -1.013 0.313 RESID 59 (V): -0.535 -0.156 -2.621 0.419 -0.925 0.081 RESID 60 (E): 1.755 0.382 1.152 -2.260 3.162 -0.120 RESID 61 (F): 4.542 0.385 0.418 0.212 -0.959 0.735 RESID 62 (V): -1.080 -0.318 0.256 2.863 0.596 -0.053 RESID 63 (D): -0.459 0.367 1.464 -0.174 0.452 0.940 RESID 64 (V): 2.063 -0.175 1.418 0.683 -1.026 0.225 RESID 65 (S): -0.903 -0.007 0.072 -1.510 -0.882 -0.126 RESID 66 (S): -0.227 -0.094 -0.582 0.361 0.901 -0.488 RESID 67 (V): -2.985 -0.344 ----- 1.443 0.416 -0.703 RESID 68 (P): ----- 0.004 1.918 -0.000 -0.461 ----- RESID 69 (L): -5.282 0.094 0.913 -0.720 -0.599 -0.946 RESID 70 (A): 1.178 0.421 0.684 0.256 1.948 0.440 RESID 71 (I): 0.353 0.656 2.123 0.351 1.080 0.679 RESID 72 (G): 0.226 ----- -0.129 -0.552 ----- -0.287 RESID 73 (L): 0.960 -0.261 -1.749 1.138 -1.654 0.213 RESID 74 (T): -2.333 -0.130 -0.395 -0.478 1.215 -0.220 RESID 75 (G): 10.894 ----- ----- 0.039 ----- 1.049 RESID 76 (Q): 0.973 -0.411 1.249 1.507 -4.451 0.252 RESID 77 (R): 0.568 -0.610 1.502 1.338 -1.591 -0.056 RESID 78 (V): -0.196 0.031 1.340 -0.093 0.791 0.265 RESID 79 (L): 3.277 -0.139 ----- 0.388 -0.280 0.971 RESID 80 (G): -1.692 ----- ----- 0.679 ----- 0.361 RESID 81 (V): 0.102 0.112 ----- 0.362 3.147 -0.281 RESID 82 (P): ----- -0.702 -1.214 0.382 -1.667 ----- RESID 83 (I): 8.037 0.054 1.297 2.269 -0.862 0.474 RESID 84 (I): 6.239 -0.012 -2.890 3.032 -0.042 -0.463 RESID 85 (V): 3.476 -0.016 ----- -0.035 1.959 0.028 RESID 86 (Q): 5.936 0.800 -0.816 3.710 5.228 1.357 RESID 87 (A): 3.518 0.386 1.907 -0.157 0.315 0.965 RESID 88 (S): -2.772 -0.294 1.425 1.067 -0.224 -0.043 RESID 89 (Q): -4.998 -0.241 0.757 0.606 -2.034 0.094 RESID 90 (A): -0.498 -0.162 0.011 1.007 -0.291 -0.064 RESID 91 (E): 0.325 -0.083 0.760 -0.417 1.357 -0.342 RESID 92 (K): 4.054 -0.123 -0.761 -0.221 -0.172 0.383 RESID 93 (N): 1.045 0.035 -0.530 0.060 -0.104 0.336 DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 86 Average Difference: -0.176 +/- 3.433 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 87 Average Difference: -0.028 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 75 Average Difference: -0.465 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 92 Average Difference: -0.157 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 87 Average Difference: -0.092 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 86 Average Difference: -0.183 +/- 0.524 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.838 -0.145 RESID 2 (H): C 175.244 175.244 173.866 1.378 RESID 2 (H): CA 55.849 55.849 55.630 0.219 RESID 2 (H): CB 30.165 30.165 30.930 -0.765 RESID 3 (M): HA 4.464 4.464 4.564 -0.100 RESID 3 (M): C 175.896 175.896 175.988 -0.092 RESID 3 (M): CA 55.188 55.188 55.221 -0.033 RESID 3 (M): CB 32.736 32.736 33.213 -0.477 RESID 4 (N): N 120.610 120.610 120.006 0.604 RESID 4 (N): HA 4.752 4.752 4.749 0.003 RESID 4 (N): C 175.033 175.033 174.098 0.935 RESID 4 (N): CA 52.728 52.728 53.256 -0.528 RESID 4 (N): CB 38.604 38.604 39.147 -0.543 RESID 4 (N): H 8.564 8.564 8.017 0.547 RESID 5 (L): N 122.314 122.314 123.229 -0.915 RESID 5 (L): HA 4.610 4.610 4.472 0.138 RESID 5 (L): C 178.178 178.178 177.230 0.948 RESID 5 (L): CA 54.305 54.305 54.999 -0.694 RESID 5 (L): CB 43.343 43.343 43.209 0.134 RESID 5 (L): H 8.046 8.046 8.306 -0.260 RESID 6 (T): N 115.483 115.483 117.978 -2.495 RESID 6 (T): HA 4.626 4.626 4.547 0.079 RESID 6 (T): CA 60.039 60.039 59.726 0.313 RESID 6 (T): CB 68.119 68.119 68.620 -0.501 RESID 6 (T): H 8.948 8.948 8.194 0.754 RESID 7 (P): HA 4.143 4.143 4.216 -0.073 RESID 7 (P): CA 65.573 65.573 65.470 0.103 RESID 7 (P): CB 31.640 31.640 31.924 -0.284 RESID 8 (E): N 116.691 116.691 117.472 -0.781 RESID 8 (E): HA 4.111 4.111 4.045 0.066 RESID 8 (E): CA 59.572 59.572 59.516 0.056 RESID 8 (E): CB 28.889 28.889 28.905 -0.016 RESID 8 (E): H 8.753 8.753 8.891 -0.138 RESID 9 (E): N 121.235 121.235 118.026 3.209 RESID 9 (E): HA 4.041 4.041 4.055 -0.014 RESID 9 (E): C 180.194 180.194 177.866 2.328 RESID 9 (E): CA 58.527 58.527 58.850 -0.323 RESID 9 (E): CB 30.566 30.566 29.614 0.952 RESID 9 (E): H 7.823 7.823 7.718 0.105 RESID 10 (R): N 120.373 120.373 118.238 2.135 RESID 10 (R): HA 3.887 3.887 4.171 -0.284 RESID 10 (R): C 180.714 180.714 178.855 1.859 RESID 10 (R): CA 59.785 59.785 58.493 1.292 RESID 10 (R): CB 29.871 29.871 30.383 -0.512 RESID 10 (R): H 8.363 8.363 7.541 0.822 RESID 11 (D): N 123.103 123.103 119.762 3.341 RESID 11 (D): HA 4.314 4.314 4.473 -0.159 RESID 11 (D): C 179.081 179.081 176.627 2.454 RESID 11 (D): CA 57.683 57.683 56.675 1.008 RESID 11 (D): CB 40.022 40.022 40.830 -0.807 RESID 11 (D): H 8.709 8.709 8.298 0.411 RESID 12 (A): N 119.926 119.926 118.392 1.534 RESID 12 (A): HA 4.243 4.243 4.457 -0.214 RESID 12 (A): C 177.593 177.593 177.632 -0.039 RESID 12 (A): CA 53.808 53.808 51.333 2.475 RESID 12 (A): CB 18.341 18.341 18.415 -0.074 RESID 12 (A): H 7.615 7.615 7.270 0.345 RESID 13 (R): N 113.504 113.504 118.926 -5.422 RESID 13 (R): HA 4.427 4.427 4.269 0.158 RESID 13 (R): C 174.905 174.905 175.113 -0.208 RESID 13 (R): CA 55.588 55.588 56.105 -0.517 RESID 13 (R): CB 30.789 30.789 30.175 0.614 RESID 13 (R): H 7.204 7.204 7.573 -0.369 RESID 14 (T): N 117.103 117.103 113.622 3.481 RESID 14 (T): HA 5.589 5.589 5.076 0.513 RESID 14 (T): C 174.610 174.610 174.214 0.396 RESID 14 (T): CA 61.993 61.993 61.490 0.503 RESID 14 (T): CB 70.185 70.185 70.727 -0.542 RESID 14 (T): H 7.685 7.685 7.394 0.291 RESID 15 (V): N 117.127 117.127 120.433 -3.306 RESID 15 (V): HA 5.080 5.080 4.560 0.520 RESID 15 (V): C 173.786 173.786 174.254 -0.468 RESID 15 (V): CA 58.585 58.585 60.034 -1.449 RESID 15 (V): CB 33.823 33.823 33.277 0.546 RESID 15 (V): H 9.154 9.154 8.999 0.155 RESID 16 (F): N 122.697 122.697 121.262 1.435 RESID 16 (F): HA 5.183 5.183 5.082 0.101 RESID 16 (F): C 174.520 174.520 174.305 0.215 RESID 16 (F): CA 54.981 54.981 56.184 -1.204 RESID 16 (F): CB 42.266 42.266 40.866 1.400 RESID 16 (F): H 9.359 9.359 8.411 0.948 RESID 17 (C): N 122.356 122.356 127.179 -4.823 RESID 17 (C): HA 5.567 5.567 4.581 0.986 RESID 17 (C): C 173.018 173.018 173.643 -0.625 RESID 17 (C): CA 55.708 55.708 58.435 -2.727 RESID 17 (C): CB 30.776 30.776 30.657 0.119 RESID 17 (C): H 8.931 8.931 8.969 -0.038 RESID 18 (M): N 117.884 117.884 123.014 -5.130 RESID 18 (M): HA 4.846 4.846 4.491 0.355 RESID 18 (M): C 173.706 173.706 174.970 -1.264 RESID 18 (M): CA 53.623 53.623 55.203 -1.580 RESID 18 (M): CB 31.772 31.772 32.556 -0.784 RESID 18 (M): H 8.818 8.818 8.761 0.057 RESID 19 (Q): N 115.022 115.022 119.713 -4.691 RESID 19 (Q): HA 3.698 3.698 4.460 -0.762 RESID 19 (Q): C 173.403 173.403 173.972 -0.569 RESID 19 (Q): CA 57.009 57.009 54.877 2.132 RESID 19 (Q): CB 27.922 27.922 30.783 -2.861 RESID 19 (Q): H 8.463 8.463 8.076 0.387 RESID 20 (L): N 116.032 116.032 121.037 -5.005 RESID 20 (L): HA 4.254 4.254 4.329 -0.075 RESID 20 (L): C 177.827 177.827 177.010 0.817 RESID 20 (L): CA 52.595 52.595 54.571 -1.976 RESID 20 (L): CB 43.258 43.258 42.763 0.495 RESID 20 (L): H 7.685 7.685 7.490 0.195 RESID 21 (A): N 125.644 125.644 122.314 3.330 RESID 21 (A): HA 4.145 4.145 4.242 -0.097 RESID 21 (A): C 178.868 178.868 177.592 1.276 RESID 21 (A): CA 51.661 51.661 52.258 -0.597 RESID 21 (A): CB 19.354 19.354 19.757 -0.403 RESID 21 (A): H 9.473 9.473 8.272 1.201 RESID 22 (A): N 124.495 124.495 122.072 2.423 RESID 22 (A): HA 4.109 4.109 4.274 -0.165 RESID 22 (A): C 179.705 179.705 178.635 1.070 RESID 22 (A): CA 54.560 54.560 54.158 0.402 RESID 22 (A): CB 18.358 18.358 18.617 -0.259 RESID 22 (A): H 8.583 8.583 8.437 0.147 RESID 23 (R): N 111.716 111.716 118.020 -6.304 RESID 23 (R): HA 4.368 4.368 4.436 -0.068 RESID 23 (R): C 176.243 176.243 175.608 0.635 RESID 23 (R): CA 55.136 55.136 55.261 -0.125 RESID 23 (R): CB 29.161 29.161 29.287 -0.126 RESID 23 (R): H 7.905 7.905 8.116 -0.211 RESID 24 (I): N 121.734 121.734 120.816 0.918 RESID 24 (I): HA 3.892 3.892 3.824 0.068 RESID 24 (I): C 173.297 173.297 175.175 -1.878 RESID 24 (I): CA 61.336 61.336 61.603 -0.267 RESID 24 (I): CB 38.751 38.751 38.844 -0.093 RESID 24 (I): H 7.270 7.270 7.660 -0.390 RESID 25 (R): N 125.810 125.810 123.669 2.141 RESID 25 (R): HA 4.955 4.955 4.688 0.267 RESID 25 (R): CA 52.417 52.417 53.423 -1.006 RESID 25 (R): CB 30.964 30.964 31.343 -0.379 RESID 25 (R): H 8.994 8.994 8.379 0.615 RESID 26 (P): HA 4.060 4.060 4.235 -0.175 RESID 26 (P): CA 66.672 66.672 65.495 1.177 RESID 26 (P): CB 31.460 31.460 32.068 -0.608 RESID 27 (R): N 114.118 114.118 116.741 -2.623 RESID 27 (R): HA 4.240 4.240 4.081 0.159 RESID 27 (R): C 178.376 178.376 177.607 0.769 RESID 27 (R): CA 58.115 58.115 58.837 -0.722 RESID 27 (R): CB 29.541 29.541 29.864 -0.323 RESID 27 (R): H 8.362 8.362 8.459 -0.096 RESID 28 (D): N 116.954 116.954 121.041 -4.087 RESID 28 (D): HA 4.461 4.461 4.375 0.086 RESID 28 (D): C 180.328 180.328 178.338 1.990 RESID 28 (D): CA 57.527 57.527 57.787 -0.260 RESID 28 (D): CB 41.564 41.564 40.209 1.355 RESID 28 (D): H 7.688 7.688 7.875 -0.187 RESID 29 (L): N 117.931 117.931 117.807 0.124 RESID 29 (L): HA 4.317 4.317 4.017 0.300 RESID 29 (L): C 178.541 178.541 178.552 -0.011 RESID 29 (L): CA 56.849 56.849 57.891 -1.042 RESID 29 (L): CB 41.772 41.772 41.284 0.488 RESID 29 (L): H 7.173 7.173 7.570 -0.397 RESID 30 (E): N 121.321 121.321 118.582 2.739 RESID 30 (E): HA 3.788 3.788 3.952 -0.164 RESID 30 (E): C 179.497 179.497 178.548 0.949 RESID 30 (E): CA 60.299 60.299 59.324 0.975 RESID 30 (E): CB 29.672 29.672 28.807 0.865 RESID 30 (E): H 8.632 8.632 7.877 0.755 RESID 31 (E): N 118.162 118.162 119.738 -1.576 RESID 31 (E): HA 4.067 4.067 4.012 0.055 RESID 31 (E): C 179.635 179.635 178.797 0.838 RESID 31 (E): CA 59.357 59.357 59.117 0.240 RESID 31 (E): CB 29.496 29.496 29.305 0.191 RESID 31 (E): H 8.405 8.405 8.120 0.285 RESID 32 (F): N 120.127 120.127 120.317 -0.190 RESID 32 (F): HA 4.353 4.353 3.992 0.361 RESID 32 (F): C 177.183 177.183 177.448 -0.265 RESID 32 (F): CA 60.941 60.941 59.491 1.450 RESID 32 (F): CB 39.922 39.922 38.381 1.541 RESID 32 (F): H 7.767 7.767 8.122 -0.355 RESID 33 (F): N 112.879 112.879 116.728 -3.849 RESID 33 (F): HA 4.251 4.251 4.089 0.162 RESID 33 (F): C 177.304 177.304 178.191 -0.887 RESID 33 (F): CA 61.179 61.179 58.482 2.697 RESID 33 (F): CB 38.580 38.580 37.821 0.759 RESID 33 (F): H 8.489 8.489 7.270 1.219 RESID 34 (S): N 115.870 115.870 115.782 0.088 RESID 34 (S): HA 5.119 5.119 4.530 0.589 RESID 34 (S): C 175.464 175.464 176.419 -0.955 RESID 34 (S): CA 61.268 61.268 60.682 0.586 RESID 34 (S): CB 62.915 62.915 62.761 0.154 RESID 34 (S): H 7.997 7.997 8.563 -0.566 RESID 35 (T): N 110.934 110.934 112.972 -2.038 RESID 35 (T): HA 4.147 4.147 4.219 -0.072 RESID 35 (T): C 176.410 176.410 175.837 0.573 RESID 35 (T): CA 63.756 63.756 64.353 -0.597 RESID 35 (T): CB 68.802 68.802 69.474 -0.672 RESID 35 (T): H 7.188 7.188 7.791 -0.603 RESID 36 (V): N 111.644 111.644 114.500 -2.856 RESID 36 (V): HA 4.623 4.623 4.654 -0.031 RESID 36 (V): C 176.046 176.046 175.512 0.534 RESID 36 (V): CA 60.472 60.472 61.408 -0.936 RESID 36 (V): CB 32.425 32.425 34.143 -1.718 RESID 36 (V): H 7.665 7.665 7.835 -0.170 RESID 37 (G): N 109.343 109.343 109.213 0.130 RESID 37 (G): CA 45.269 45.269 45.264 0.005 RESID 37 (G): H 7.640 7.640 7.636 0.004 RESID 38 (K): N 117.953 117.953 122.760 -4.807 RESID 38 (K): HA 4.539 4.539 4.211 0.328 RESID 38 (K): CA 55.724 55.724 56.645 -0.921 RESID 38 (K): CB 32.875 32.875 33.198 -0.323 RESID 38 (K): H 8.246 8.246 8.443 -0.197 RESID 39 (V): N 128.639 128.639 121.223 7.416 RESID 39 (V): HA 3.685 3.685 3.911 -0.226 RESID 39 (V): CA 62.816 62.816 60.637 2.179 RESID 39 (V): CB 32.992 32.992 33.334 -0.342 RESID 39 (V): H 9.126 9.126 8.337 0.789 RESID 40 (R): N 129.292 129.292 126.878 2.414 RESID 40 (R): HA 4.279 4.279 4.393 -0.114 RESID 40 (R): C 175.643 175.643 175.629 0.014 RESID 40 (R): CA 56.334 56.334 57.069 -0.735 RESID 40 (R): CB 31.660 31.660 31.559 0.101 RESID 40 (R): H 9.573 9.573 8.900 0.673 RESID 41 (D): N 116.255 116.255 113.936 2.319 RESID 41 (D): HA 4.840 4.840 4.775 0.065 RESID 41 (D): C 173.674 173.674 173.659 0.015 RESID 41 (D): CA 53.705 53.705 53.297 0.408 RESID 41 (D): CB 44.903 44.903 44.100 0.803 RESID 41 (D): H 7.762 7.762 7.765 -0.003 RESID 42 (V): N 122.442 122.442 117.822 4.620 RESID 42 (V): HA 4.635 4.635 4.455 0.180 RESID 42 (V): C 174.714 174.714 175.598 -0.884 RESID 42 (V): CA 61.274 61.274 59.855 1.419 RESID 42 (V): CB 34.832 34.832 33.648 1.184 RESID 42 (V): H 7.939 7.939 8.439 -0.500 RESID 43 (R): N 126.687 126.687 121.489 5.198 RESID 43 (R): HA 4.765 4.765 4.594 0.171 RESID 43 (R): C 175.278 175.278 175.058 0.220 RESID 43 (R): CA 54.378 54.378 55.608 -1.230 RESID 43 (R): CB 32.434 32.434 31.673 0.761 RESID 43 (R): H 9.171 9.171 8.908 0.263 RESID 44 (M): N 123.092 123.092 120.831 2.261 RESID 44 (M): HA 4.906 4.906 4.480 0.426 RESID 44 (M): C 176.360 176.360 175.553 0.807 RESID 44 (M): CA 53.152 53.152 54.305 -1.153 RESID 44 (M): CB 32.940 32.940 32.460 0.480 RESID 44 (M): H 8.939 8.939 8.158 0.781 RESID 45 (I): N 124.146 124.146 127.217 -3.071 RESID 45 (I): HA 4.460 4.460 4.193 0.267 RESID 45 (I): C 175.961 175.961 176.338 -0.377 RESID 45 (I): CA 59.947 59.947 61.203 -1.256 RESID 45 (I): CB 38.193 38.193 37.914 0.279 RESID 45 (I): H 8.319 8.319 8.323 -0.004 RESID 46 (S): N 121.541 121.541 120.571 0.970 RESID 46 (S): HA 4.709 4.709 4.436 0.273 RESID 46 (S): C 174.061 174.061 173.696 0.365 RESID 46 (S): CA 57.381 57.381 58.376 -0.995 RESID 46 (S): CB 64.273 64.273 63.422 0.851 RESID 46 (S): H 8.653 8.653 8.567 0.086 RESID 47 (D): N 123.132 123.132 121.739 1.393 RESID 47 (D): HA 4.658 4.658 4.792 -0.134 RESID 47 (D): C 177.203 177.203 175.603 1.600 RESID 47 (D): CA 53.662 53.662 54.229 -0.567 RESID 47 (D): CB 41.920 41.920 41.549 0.371 RESID 47 (D): H 8.598 8.598 8.086 0.512 RESID 48 (R): N 122.881 122.881 122.241 0.640 RESID 48 (R): HA 4.207 4.207 4.519 -0.312 RESID 48 (R): C 177.090 177.090 176.076 1.014 RESID 48 (R): CA 57.206 57.206 56.192 1.014 RESID 48 (R): CB 29.775 29.775 32.155 -2.380 RESID 48 (R): H 8.648 8.648 8.576 0.072 RESID 49 (N): N 117.245 117.245 117.115 0.130 RESID 49 (N): HA 4.746 4.746 4.417 0.329 RESID 49 (N): C 175.822 175.822 174.516 1.306 RESID 49 (N): CA 53.592 53.592 53.719 -0.127 RESID 49 (N): CB 38.910 38.910 37.669 1.241 RESID 49 (N): H 8.502 8.502 8.676 -0.174 RESID 50 (S): N 114.891 114.891 110.552 4.339 RESID 50 (S): HA 4.429 4.429 4.132 0.297 RESID 50 (S): C 175.339 175.339 173.740 1.599 RESID 50 (S): CA 58.396 58.396 59.671 -1.275 RESID 50 (S): CB 63.681 63.681 63.038 0.643 RESID 50 (S): H 8.158 8.158 8.467 -0.309 RESID 51 (R): N 120.957 120.957 117.985 2.972 RESID 51 (R): HA 4.289 4.289 4.472 -0.183 RESID 51 (R): C 176.845 176.845 175.662 1.183 RESID 51 (R): CA 56.672 56.672 56.617 0.055 RESID 51 (R): CB 29.620 29.620 30.635 -1.015 RESID 51 (R): H 8.451 8.451 7.731 0.720 RESID 52 (R): N 119.405 119.405 118.108 1.297 RESID 52 (R): HA 4.420 4.420 4.480 -0.060 RESID 52 (R): CA 55.765 55.765 56.856 -1.091 RESID 52 (R): CB 30.875 30.875 31.920 -1.045 RESID 52 (R): H 8.159 8.159 8.747 -0.588 RESID 53 (S): N 116.328 116.328 113.947 2.381 RESID 53 (S): HA 4.492 4.492 4.484 0.008 RESID 53 (S): CA 58.142 58.142 57.952 0.190 RESID 53 (S): CB 63.447 63.447 64.033 -0.586 RESID 53 (S): H 8.370 8.370 8.146 0.224 RESID 54 (K): N 122.099 122.099 122.080 0.019 RESID 54 (K): HA 4.499 4.499 4.159 0.340 RESID 54 (K): CA 55.563 55.563 57.079 -1.516 RESID 54 (K): CB 33.079 33.079 31.324 1.755 RESID 54 (K): H 8.374 8.374 8.441 -0.067 RESID 55 (G): N 109.513 109.513 108.046 1.467 RESID 55 (G): C 172.962 172.962 173.163 -0.201 RESID 55 (G): CA 45.894 45.894 44.402 1.492 RESID 55 (G): H 8.592 8.592 8.636 -0.044 RESID 56 (I): N 114.180 114.180 115.912 -1.732 RESID 56 (I): HA 5.012 5.012 5.400 -0.388 RESID 56 (I): C 175.172 175.172 174.275 0.897 RESID 56 (I): CA 58.731 58.731 58.193 0.538 RESID 56 (I): CB 42.162 42.162 41.219 0.943 RESID 56 (I): H 7.618 7.618 7.643 -0.025 RESID 57 (A): N 121.556 121.556 125.269 -3.713 RESID 57 (A): HA 5.120 5.120 4.915 0.205 RESID 57 (A): C 175.094 175.094 175.042 0.052 RESID 57 (A): CA 50.699 50.699 51.011 -0.312 RESID 57 (A): CB 24.170 24.170 22.848 1.322 RESID 57 (A): H 8.308 8.308 8.471 -0.163 RESID 58 (Y): N 118.387 118.387 119.065 -0.678 RESID 58 (Y): HA 5.481 5.481 5.719 -0.238 RESID 58 (Y): C 175.537 175.537 175.096 0.441 RESID 58 (Y): CA 56.514 56.514 56.634 -0.120 RESID 58 (Y): CB 40.607 40.607 42.417 -1.810 RESID 58 (Y): H 8.971 8.971 8.266 0.705 RESID 59 (V): N 122.978 122.978 118.722 4.256 RESID 59 (V): HA 4.376 4.376 4.579 -0.203 RESID 59 (V): C 172.631 172.631 173.315 -0.684 RESID 59 (V): CA 61.217 61.217 61.336 -0.119 RESID 59 (V): CB 33.575 33.575 35.970 -2.395 RESID 59 (V): H 8.828 8.828 8.393 0.435 RESID 60 (E): N 128.557 128.557 128.024 0.533 RESID 60 (E): HA 4.851 4.851 5.268 -0.417 RESID 60 (E): C 176.210 176.210 175.305 0.905 RESID 60 (E): CA 53.842 53.842 54.016 -0.174 RESID 60 (E): CB 33.103 33.103 32.767 0.335 RESID 60 (E): H 8.774 8.774 9.019 -0.245 RESID 61 (F): N 126.659 126.659 125.178 1.481 RESID 61 (F): HA 4.916 4.916 4.425 0.491 RESID 61 (F): C 176.011 176.011 176.331 -0.320 RESID 61 (F): CA 58.586 58.586 59.985 -1.399 RESID 61 (F): CB 41.038 41.038 40.344 0.694 RESID 61 (F): H 9.340 9.340 8.186 1.154 RESID 62 (V): N 118.280 118.280 119.949 -1.669 RESID 62 (V): HA 3.743 3.743 3.997 -0.254 RESID 62 (V): C 176.097 176.097 175.554 0.543 RESID 62 (V): CA 65.785 65.785 64.208 1.577 RESID 62 (V): CB 32.811 32.811 32.568 0.243 RESID 62 (V): H 8.184 8.184 8.518 -0.334 RESID 63 (D): N 118.269 118.269 119.281 -1.012 RESID 63 (D): HA 5.192 5.192 4.862 0.330 RESID 63 (D): C 176.648 176.648 175.994 0.654 RESID 63 (D): CA 52.639 52.639 53.554 -0.915 RESID 63 (D): CB 44.569 44.569 43.012 1.557 RESID 63 (D): H 8.708 8.708 7.953 0.755 RESID 64 (V): N 121.961 121.961 125.917 -3.956 RESID 64 (V): HA 3.811 3.811 3.569 0.242 RESID 64 (V): C 178.439 178.439 176.732 1.707 RESID 64 (V): CA 64.819 64.819 65.381 -0.562 RESID 64 (V): CB 32.050 32.050 32.326 -0.276 RESID 64 (V): H 8.609 8.609 8.814 -0.205 RESID 65 (S): N 115.305 115.305 114.123 1.182 RESID 65 (S): HA 4.143 4.143 4.170 -0.027 RESID 65 (S): C 176.285 176.285 175.961 0.324 RESID 65 (S): CA 60.158 60.158 60.827 -0.669 RESID 65 (S): CB 62.066 62.066 62.645 -0.579 RESID 65 (S): H 8.492 8.492 8.206 0.286 RESID 66 (S): N 116.053 116.053 117.535 -1.482 RESID 66 (S): HA 4.024 4.024 3.921 0.103 RESID 66 (S): C 174.528 174.528 175.065 -0.537 RESID 66 (S): CA 60.749 60.749 59.810 0.939 RESID 66 (S): CB 63.063 63.063 61.398 1.665 RESID 66 (S): H 7.414 7.414 7.618 -0.204 RESID 67 (V): N 119.830 119.830 122.637 -2.807 RESID 67 (V): HA 3.320 3.320 3.648 -0.328 RESID 67 (V): CA 69.038 69.038 68.474 0.564 RESID 67 (V): CB 29.198 29.198 29.710 -0.512 RESID 67 (V): H 7.611 7.611 7.717 -0.106 RESID 68 (P): HA 4.265 4.265 4.244 0.021 RESID 68 (P): C 180.457 180.457 178.222 2.235 RESID 68 (P): CA 65.072 65.072 65.377 -0.305 RESID 68 (P): CB 30.738 30.738 31.241 -0.502 RESID 69 (L): N 115.334 115.334 121.029 -5.695 RESID 69 (L): HA 4.099 4.099 3.905 0.194 RESID 69 (L): C 179.450 179.450 178.036 1.414 RESID 69 (L): CA 56.442 56.442 57.716 -1.274 RESID 69 (L): CB 41.122 41.122 41.250 -0.128 RESID 69 (L): H 6.284 6.284 7.270 -0.986 RESID 70 (A): N 122.703 122.703 120.705 1.998 RESID 70 (A): HA 4.175 4.175 3.892 0.283 RESID 70 (A): C 180.611 180.611 180.438 0.173 RESID 70 (A): CA 54.895 54.895 54.721 0.174 RESID 70 (A): CB 19.544 19.544 17.879 1.665 RESID 70 (A): H 8.342 8.342 7.256 1.086 RESID 71 (I): N 118.692 118.692 119.315 -0.623 RESID 71 (I): HA 4.265 4.265 3.627 0.638 RESID 71 (I): C 179.971 179.971 178.241 1.730 RESID 71 (I): CA 65.117 65.117 64.827 0.290 RESID 71 (I): CB 38.600 38.600 37.596 1.004 RESID 71 (I): H 8.255 8.255 7.466 0.789 RESID 72 (G): N 106.417 106.417 106.119 0.298 RESID 72 (G): C 174.590 174.590 175.350 -0.760 RESID 72 (G): CA 45.891 45.891 46.834 -0.943 RESID 72 (G): H 7.635 7.635 8.071 -0.436 RESID 73 (L): N 120.383 120.383 119.781 0.602 RESID 73 (L): HA 4.411 4.411 4.647 -0.236 RESID 73 (L): C 176.338 176.338 178.008 -1.670 RESID 73 (L): CA 54.949 54.949 53.855 1.094 RESID 73 (L): CB 40.593 40.593 41.549 -0.956 RESID 73 (L): H 7.767 7.767 7.432 0.335 RESID 74 (T): N 115.157 115.157 117.014 -1.857 RESID 74 (T): HA 4.060 4.060 4.287 -0.227 RESID 74 (T): C 175.656 175.656 176.336 -0.680 RESID 74 (T): CA 66.177 66.177 66.275 -0.098 RESID 74 (T): CB 69.821 69.821 68.817 1.004 RESID 74 (T): H 7.731 7.731 7.924 -0.193 RESID 75 (G): N 117.587 117.587 107.440 10.147 RESID 75 (G): CA 44.625 44.625 44.752 -0.127 RESID 75 (G): H 9.519 9.519 8.334 1.185 RESID 76 (Q): N 120.027 120.027 120.529 -0.502 RESID 76 (Q): HA 4.314 4.314 4.390 -0.076 RESID 76 (Q): C 175.015 175.015 175.024 -0.009 RESID 76 (Q): CA 55.819 55.819 55.871 -0.052 RESID 76 (Q): CB 28.220 28.220 29.873 -1.653 RESID 76 (Q): H 8.319 8.319 7.873 0.446 RESID 77 (R): N 118.759 118.759 116.998 1.761 RESID 77 (R): HA 4.131 4.131 4.560 -0.429 RESID 77 (R): C 176.209 176.209 175.256 0.953 RESID 77 (R): CA 56.091 56.091 55.183 0.908 RESID 77 (R): CB 31.364 31.364 30.071 1.293 RESID 77 (R): H 8.544 8.544 8.676 -0.132 RESID 78 (V): N 123.886 123.886 124.714 -0.828 RESID 78 (V): HA 3.835 3.835 3.609 0.226 RESID 78 (V): C 176.570 176.570 175.867 0.703 RESID 78 (V): CA 61.470 61.470 63.977 -2.507 RESID 78 (V): CB 32.202 32.202 31.128 1.074 RESID 78 (V): H 8.015 8.015 8.155 -0.140 RESID 79 (L): N 129.331 129.331 127.176 2.155 RESID 79 (L): HA 3.832 3.832 3.848 -0.016 RESID 79 (L): CA 55.773 55.773 55.064 0.709 RESID 79 (L): CB 39.541 39.541 39.205 0.336 RESID 79 (L): H 9.570 9.570 8.774 0.796 RESID 80 (G): N 100.301 100.301 105.071 -4.770 RESID 80 (G): CA 45.229 45.229 45.253 -0.024 RESID 80 (G): H 8.316 8.316 8.107 0.209 RESID 81 (V): N 122.763 122.763 120.065 2.698 RESID 81 (V): HA 4.637 4.637 4.514 0.123 RESID 81 (V): CA 59.355 59.355 58.235 1.120 RESID 81 (V): CB 34.897 34.897 31.684 3.212 RESID 81 (V): H 7.632 7.632 7.586 0.046 RESID 82 (P): HA 4.332 4.332 4.655 -0.323 RESID 82 (P): C 175.005 175.005 175.664 -0.659 RESID 82 (P): CA 62.503 62.503 61.689 0.814 RESID 82 (P): CB 31.280 31.280 33.152 -1.872 RESID 83 (I): N 126.022 126.022 116.819 9.203 RESID 83 (I): HA 4.626 4.626 4.470 0.156 RESID 83 (I): C 175.679 175.679 174.068 1.611 RESID 83 (I): CA 60.969 60.969 59.198 1.771 RESID 83 (I): CB 40.913 40.913 41.305 -0.392 RESID 83 (I): H 8.391 8.391 7.710 0.681 RESID 84 (I): N 125.284 125.284 126.119 -0.835 RESID 84 (I): HA 4.433 4.433 4.308 0.125 RESID 84 (I): C 174.418 174.418 177.728 -3.310 RESID 84 (I): CA 61.313 61.313 59.782 1.531 RESID 84 (I): CB 39.900 39.900 37.285 2.615 RESID 84 (I): H 7.842 7.842 8.687 -0.845 RESID 85 (V): N 128.143 128.143 122.832 5.311 RESID 85 (V): HA 3.617 3.617 3.725 -0.108 RESID 85 (V): CA 64.887 64.887 64.248 0.639 RESID 85 (V): CB 34.069 34.069 31.706 2.363 RESID 85 (V): H 8.400 8.400 8.534 -0.134 RESID 86 (Q): N 122.965 122.965 118.800 4.165 RESID 86 (Q): HA 4.903 4.903 4.137 0.766 RESID 86 (Q): C 175.590 175.590 176.566 -0.976 RESID 86 (Q): CA 60.756 60.756 57.610 3.146 RESID 86 (Q): CB 34.013 34.013 29.014 4.999 RESID 86 (Q): H 9.242 9.242 7.927 1.315 RESID 87 (A): N 123.174 123.174 120.064 3.110 RESID 87 (A): HA 4.356 4.356 4.059 0.297 RESID 87 (A): C 178.095 178.095 175.988 2.107 RESID 87 (A): CA 52.825 52.825 52.947 -0.122 RESID 87 (A): CB 18.534 18.534 18.198 0.336 RESID 87 (A): H 8.907 8.907 8.156 0.751 RESID 88 (S): N 114.952 114.952 117.698 -2.746 RESID 88 (S): HA 4.294 4.294 4.735 -0.441 RESID 88 (S): C 175.470 175.470 173.892 1.578 RESID 88 (S): CA 59.617 59.617 58.008 1.609 RESID 88 (S): CB 63.409 63.409 64.018 -0.609 RESID 88 (S): H 8.343 8.343 8.548 -0.205 RESID 89 (Q): N 121.151 121.151 126.249 -5.098 RESID 89 (Q): HA 4.313 4.313 4.505 -0.192 RESID 89 (Q): C 175.838 175.838 175.471 0.367 RESID 89 (Q): CA 55.286 55.286 55.076 0.210 RESID 89 (Q): CB 29.333 29.333 31.010 -1.677 RESID 89 (Q): H 8.348 8.348 8.557 -0.209 RESID 90 (A): N 124.942 124.942 126.742 -1.800 RESID 90 (A): HA 4.203 4.203 3.965 0.238 RESID 90 (A): C 178.381 178.381 177.578 0.803 RESID 90 (A): CA 52.762 52.762 53.281 -0.519 RESID 90 (A): CB 19.071 19.071 18.529 0.542 RESID 90 (A): H 8.245 8.245 8.512 -0.267 RESID 91 (E): N 119.604 119.604 121.843 -2.239 RESID 91 (E): HA 4.153 4.153 4.338 -0.185 RESID 91 (E): C 176.986 176.986 175.922 1.064 RESID 91 (E): CA 56.535 56.535 56.086 0.449 RESID 91 (E): CB 30.029 30.029 28.448 1.581 RESID 91 (E): H 8.414 8.414 8.633 -0.219 RESID 92 (K): N 121.284 121.284 120.713 0.571 RESID 92 (K): HA 4.290 4.290 4.518 -0.228 RESID 92 (K): C 176.699 176.699 174.987 1.712 RESID 92 (K): CA 56.042 56.042 54.880 1.162 RESID 92 (K): CB 32.705 32.705 33.846 -1.141 RESID 92 (K): H 8.212 8.212 7.574 0.638 RESID 93 (N): N 119.221 119.221 118.863 0.358 RESID 93 (N): HA 4.700 4.700 4.385 0.315 RESID 93 (N): C 174.424 174.424 173.704 0.720 RESID 93 (N): CA 53.110 53.110 53.385 -0.275 RESID 93 (N): CB 38.726 38.726 38.720 0.006 RESID 93 (N): H 8.370 8.370 8.457 -0.087 N HA C CA CB H RESID 3 (M): ----- -0.100 -0.092 -0.033 -0.477 ----- RESID 4 (N): 0.604 0.003 0.935 -0.528 -0.543 0.547 RESID 5 (L): -0.915 0.138 0.948 -0.694 0.134 -0.260 RESID 6 (T): -2.495 0.079 ----- 0.313 -0.501 0.754 RESID 7 (P): ----- -0.073 ----- 0.103 -0.284 ----- RESID 8 (E): -0.781 0.066 ----- 0.056 -0.016 -0.138 RESID 9 (E): 3.209 -0.014 2.328 -0.323 0.952 0.105 RESID 10 (R): 2.135 -0.284 1.859 1.292 -0.512 0.822 RESID 11 (D): 3.341 -0.159 2.454 1.008 -0.807 0.411 RESID 12 (A): 1.534 -0.214 -0.039 2.475 -0.074 0.345 RESID 13 (R): -5.422 0.158 -0.208 -0.517 0.614 -0.369 RESID 14 (T): 3.481 0.513 0.396 0.503 -0.542 0.291 RESID 15 (V): -3.306 0.520 -0.468 -1.449 0.546 0.155 RESID 16 (F): 1.435 0.101 0.215 -1.204 1.400 0.948 RESID 17 (C): -4.823 0.986 -0.625 -2.727 0.119 -0.038 RESID 18 (M): -5.130 0.355 -1.264 -1.580 -0.784 0.057 RESID 19 (Q): -4.691 -0.762 -0.569 2.132 -2.861 0.387 RESID 20 (L): -5.005 -0.075 0.817 -1.976 0.495 0.195 RESID 21 (A): 3.330 -0.097 1.276 -0.597 -0.403 1.201 RESID 22 (A): 2.423 -0.165 1.070 0.402 -0.259 0.147 RESID 23 (R): -6.304 -0.068 0.635 -0.125 -0.126 -0.211 RESID 24 (I): 0.918 0.068 -1.878 -0.267 -0.093 -0.390 RESID 25 (R): 2.141 0.267 ----- -1.006 -0.379 0.615 RESID 26 (P): ----- -0.175 ----- 1.177 -0.608 ----- RESID 27 (R): -2.623 0.159 0.769 -0.722 -0.323 -0.096 RESID 28 (D): -4.087 0.086 1.990 -0.260 1.355 -0.187 RESID 29 (L): 0.124 0.300 -0.011 -1.042 0.488 -0.397 RESID 30 (E): 2.739 -0.164 0.949 0.975 0.865 0.755 RESID 31 (E): -1.576 0.055 0.838 0.240 0.191 0.285 RESID 32 (F): -0.190 0.361 -0.265 1.450 1.541 -0.355 RESID 33 (F): -3.849 0.162 -0.887 2.697 0.759 1.219 RESID 34 (S): 0.088 0.589 -0.955 0.586 0.154 -0.566 RESID 35 (T): -2.038 -0.072 0.573 -0.597 -0.672 -0.603 RESID 36 (V): -2.856 -0.031 0.534 -0.936 -1.718 -0.170 RESID 37 (G): 0.130 ----- ----- 0.005 ----- 0.004 RESID 38 (K): -4.807 0.328 ----- -0.921 -0.323 -0.197 RESID 39 (V): 7.416 -0.226 ----- 2.179 -0.342 0.789 RESID 40 (R): 2.414 -0.114 0.014 -0.735 0.101 0.673 RESID 41 (D): 2.319 0.065 0.015 0.408 0.803 -0.003 RESID 42 (V): 4.620 0.180 -0.884 1.419 1.184 -0.500 RESID 43 (R): 5.198 0.171 0.220 -1.230 0.761 0.263 RESID 44 (M): 2.261 0.426 0.807 -1.153 0.480 0.781 RESID 45 (I): -3.071 0.267 -0.377 -1.256 0.279 -0.004 RESID 46 (S): 0.970 0.273 0.365 -0.995 0.851 0.086 RESID 47 (D): 1.393 -0.134 1.600 -0.567 0.371 0.512 RESID 48 (R): 0.640 -0.312 1.014 1.014 -2.380 0.072 RESID 49 (N): 0.130 0.329 1.306 -0.127 1.241 -0.174 RESID 50 (S): 4.339 0.297 1.599 -1.275 0.643 -0.309 RESID 51 (R): 2.972 -0.183 1.183 0.055 -1.015 0.720 RESID 52 (R): 1.297 -0.060 ----- -1.091 -1.045 -0.588 RESID 53 (S): 2.381 0.008 ----- 0.190 -0.586 0.224 RESID 54 (K): 0.019 0.340 ----- -1.516 1.755 -0.067 RESID 55 (G): 1.467 ----- -0.201 1.492 ----- -0.044 RESID 56 (I): -1.732 -0.388 0.897 0.538 0.943 -0.025 RESID 57 (A): -3.713 0.205 0.052 -0.312 1.322 -0.163 RESID 58 (Y): -0.678 -0.238 0.441 -0.120 -1.810 0.705 RESID 59 (V): 4.256 -0.203 -0.684 -0.119 -2.395 0.435 RESID 60 (E): 0.533 -0.417 0.905 -0.174 0.335 -0.245 RESID 61 (F): 1.481 0.491 -0.320 -1.399 0.694 1.154 RESID 62 (V): -1.669 -0.254 0.543 1.577 0.243 -0.334 RESID 63 (D): -1.012 0.330 0.654 -0.915 1.557 0.755 RESID 64 (V): -3.956 0.242 1.707 -0.562 -0.276 -0.205 RESID 65 (S): 1.182 -0.027 0.324 -0.669 -0.579 0.286 RESID 66 (S): -1.482 0.103 -0.537 0.939 1.665 -0.204 RESID 67 (V): -2.807 -0.328 ----- 0.564 -0.512 -0.106 RESID 68 (P): ----- 0.021 2.235 -0.305 -0.502 ----- RESID 69 (L): -5.695 0.194 1.414 -1.274 -0.128 -0.986 RESID 70 (A): 1.998 0.283 0.173 0.174 1.665 1.086 RESID 71 (I): -0.623 0.638 1.730 0.290 1.004 0.789 RESID 72 (G): 0.298 ----- -0.760 -0.943 ----- -0.436 RESID 73 (L): 0.602 -0.236 -1.670 1.094 -0.956 0.335 RESID 74 (T): -1.857 -0.227 -0.680 -0.098 1.004 -0.193 RESID 75 (G): 10.147 ----- ----- -0.127 ----- 1.185 RESID 76 (Q): -0.502 -0.076 -0.009 -0.052 -1.653 0.446 RESID 77 (R): 1.761 -0.429 0.953 0.908 1.293 -0.132 RESID 78 (V): -0.828 0.226 0.703 -2.507 1.074 -0.140 RESID 79 (L): 2.155 -0.016 ----- 0.709 0.336 0.796 RESID 80 (G): -4.770 ----- ----- -0.024 ----- 0.209 RESID 81 (V): 2.698 0.123 ----- 1.120 3.212 0.046 RESID 82 (P): ----- -0.323 -0.659 0.814 -1.872 ----- RESID 83 (I): 9.203 0.156 1.611 1.771 -0.392 0.681 RESID 84 (I): -0.835 0.125 -3.310 1.531 2.615 -0.845 RESID 85 (V): 5.311 -0.108 ----- 0.639 2.363 -0.134 RESID 86 (Q): 4.165 0.766 -0.976 3.146 4.999 1.315 RESID 87 (A): 3.110 0.297 2.107 -0.122 0.336 0.751 RESID 88 (S): -2.746 -0.441 1.578 1.609 -0.609 -0.205 RESID 89 (Q): -5.098 -0.192 0.367 0.210 -1.677 -0.209 RESID 90 (A): -1.800 0.238 0.803 -0.519 0.542 -0.267 RESID 91 (E): -2.239 -0.185 1.064 0.449 1.581 -0.219 RESID 92 (K): 0.571 -0.228 1.712 1.162 -1.141 0.638 RESID 93 (N): 0.358 0.315 0.720 -0.275 0.006 -0.087 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 86 Average Difference: -0.108 +/- 3.319 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 87 Average Difference: -0.051 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 75 Average Difference: -0.433 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 92 Average Difference: -0.040 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 87 Average Difference: -0.160 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 86 Average Difference: -0.165 +/- 0.509 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.762 -0.069 RESID 2 (H): C 175.244 175.244 173.977 1.267 RESID 2 (H): CA 55.849 55.849 56.600 -0.751 RESID 2 (H): CB 30.165 30.165 30.684 -0.519 RESID 3 (M): HA 4.464 4.464 4.799 -0.335 RESID 3 (M): C 175.896 175.896 174.852 1.044 RESID 3 (M): CA 55.188 55.188 56.284 -1.096 RESID 3 (M): CB 32.736 32.736 32.719 0.017 RESID 4 (N): N 120.610 120.610 120.772 -0.162 RESID 4 (N): HA 4.752 4.752 4.804 -0.052 RESID 4 (N): C 175.033 175.033 174.663 0.370 RESID 4 (N): CA 52.728 52.728 52.868 -0.140 RESID 4 (N): CB 38.604 38.604 38.849 -0.244 RESID 4 (N): H 8.564 8.564 8.458 0.106 RESID 5 (L): N 122.314 122.314 123.311 -0.997 RESID 5 (L): HA 4.610 4.610 4.281 0.329 RESID 5 (L): C 178.178 178.178 177.123 1.055 RESID 5 (L): CA 54.305 54.305 55.785 -1.480 RESID 5 (L): CB 43.343 43.343 42.719 0.624 RESID 5 (L): H 8.046 8.046 7.987 0.059 RESID 6 (T): N 115.483 115.483 120.042 -4.559 RESID 6 (T): HA 4.626 4.626 4.501 0.125 RESID 6 (T): CA 60.039 60.039 59.477 0.562 RESID 6 (T): CB 68.119 68.119 70.179 -2.060 RESID 6 (T): H 8.948 8.948 8.127 0.821 RESID 7 (P): HA 4.143 4.143 4.364 -0.221 RESID 7 (P): CA 65.573 65.573 64.948 0.625 RESID 7 (P): CB 31.640 31.640 32.106 -0.466 RESID 8 (E): N 116.691 116.691 119.775 -3.084 RESID 8 (E): HA 4.111 4.111 3.951 0.160 RESID 8 (E): CA 59.572 59.572 60.053 -0.481 RESID 8 (E): CB 28.889 28.889 28.810 0.079 RESID 8 (E): H 8.753 8.753 8.135 0.618 RESID 9 (E): N 121.235 121.235 118.216 3.019 RESID 9 (E): HA 4.041 4.041 3.937 0.104 RESID 9 (E): C 180.194 180.194 178.840 1.354 RESID 9 (E): CA 58.527 58.527 60.317 -1.790 RESID 9 (E): CB 30.566 30.566 29.072 1.494 RESID 9 (E): H 7.823 7.823 8.820 -0.997 RESID 10 (R): N 120.373 120.373 117.939 2.434 RESID 10 (R): HA 3.887 3.887 4.130 -0.243 RESID 10 (R): C 180.714 180.714 177.567 3.147 RESID 10 (R): CA 59.785 59.785 58.895 0.890 RESID 10 (R): CB 29.871 29.871 30.138 -0.267 RESID 10 (R): H 8.363 8.363 7.520 0.843 RESID 11 (D): N 123.103 123.103 119.077 4.026 RESID 11 (D): HA 4.314 4.314 4.599 -0.285 RESID 11 (D): C 179.081 179.081 177.138 1.943 RESID 11 (D): CA 57.683 57.683 56.137 1.546 RESID 11 (D): CB 40.022 40.022 41.380 -1.358 RESID 11 (D): H 8.709 8.709 7.707 1.002 RESID 12 (A): N 119.926 119.926 121.916 -1.990 RESID 12 (A): HA 4.243 4.243 4.208 0.035 RESID 12 (A): C 177.593 177.593 177.505 0.088 RESID 12 (A): CA 53.808 53.808 53.956 -0.148 RESID 12 (A): CB 18.341 18.341 20.083 -1.742 RESID 12 (A): H 7.615 7.615 8.069 -0.454 RESID 13 (R): N 113.504 113.504 113.108 0.396 RESID 13 (R): HA 4.427 4.427 3.942 0.485 RESID 13 (R): C 174.905 174.905 174.809 0.096 RESID 13 (R): CA 55.588 55.588 57.646 -2.058 RESID 13 (R): CB 30.789 30.789 29.098 1.691 RESID 13 (R): H 7.204 7.204 8.079 -0.875 RESID 14 (T): N 117.103 117.103 111.394 5.709 RESID 14 (T): HA 5.589 5.589 5.380 0.209 RESID 14 (T): C 174.610 174.610 174.092 0.518 RESID 14 (T): CA 61.993 61.993 60.837 1.155 RESID 14 (T): CB 70.185 70.185 72.074 -1.889 RESID 14 (T): H 7.685 7.685 7.568 0.117 RESID 15 (V): N 117.127 117.127 117.906 -0.779 RESID 15 (V): HA 5.080 5.080 4.622 0.458 RESID 15 (V): C 173.786 173.786 173.482 0.304 RESID 15 (V): CA 58.585 58.585 59.617 -1.032 RESID 15 (V): CB 33.823 33.823 34.228 -0.405 RESID 15 (V): H 9.154 9.154 8.857 0.297 RESID 16 (F): N 122.697 122.697 122.334 0.363 RESID 16 (F): HA 5.183 5.183 4.769 0.414 RESID 16 (F): C 174.520 174.520 174.050 0.470 RESID 16 (F): CA 54.981 54.981 55.497 -0.516 RESID 16 (F): CB 42.266 42.266 40.076 2.190 RESID 16 (F): H 9.359 9.359 8.665 0.694 RESID 17 (C): N 122.356 122.356 127.577 -5.221 RESID 17 (C): HA 5.567 5.567 4.396 1.171 RESID 17 (C): C 173.018 173.018 173.617 -0.599 RESID 17 (C): CA 55.708 55.708 59.137 -3.429 RESID 17 (C): CB 30.776 30.776 29.230 1.546 RESID 17 (C): H 8.931 8.931 9.067 -0.136 RESID 18 (M): N 117.884 117.884 124.547 -6.663 RESID 18 (M): HA 4.846 4.846 4.754 0.092 RESID 18 (M): C 173.706 173.706 174.870 -1.164 RESID 18 (M): CA 53.623 53.623 54.952 -1.329 RESID 18 (M): CB 31.772 31.772 32.525 -0.753 RESID 18 (M): H 8.818 8.818 8.691 0.127 RESID 19 (Q): N 115.022 115.022 120.537 -5.515 RESID 19 (Q): HA 3.698 3.698 4.497 -0.799 RESID 19 (Q): C 173.403 173.403 173.395 0.008 RESID 19 (Q): CA 57.009 57.009 54.403 2.606 RESID 19 (Q): CB 27.922 27.922 30.033 -2.111 RESID 19 (Q): H 8.463 8.463 8.143 0.320 RESID 20 (L): N 116.032 116.032 120.336 -4.304 RESID 20 (L): HA 4.254 4.254 4.382 -0.128 RESID 20 (L): C 177.827 177.827 176.834 0.993 RESID 20 (L): CA 52.595 52.595 54.662 -2.067 RESID 20 (L): CB 43.258 43.258 42.571 0.687 RESID 20 (L): H 7.685 7.685 7.702 -0.017 RESID 21 (A): N 125.644 125.644 121.451 4.193 RESID 21 (A): HA 4.145 4.145 4.542 -0.397 RESID 21 (A): C 178.868 178.868 176.808 2.060 RESID 21 (A): CA 51.661 51.661 51.130 0.530 RESID 21 (A): CB 19.354 19.354 20.448 -1.094 RESID 21 (A): H 9.473 9.473 7.925 1.548 RESID 22 (A): N 124.495 124.495 121.780 2.715 RESID 22 (A): HA 4.109 4.109 4.281 -0.172 RESID 22 (A): C 179.705 179.705 177.361 2.344 RESID 22 (A): CA 54.560 54.560 52.935 1.625 RESID 22 (A): CB 18.358 18.358 19.140 -0.782 RESID 22 (A): H 8.583 8.583 8.337 0.246 RESID 23 (R): N 111.716 111.716 118.337 -6.621 RESID 23 (R): HA 4.368 4.368 4.565 -0.197 RESID 23 (R): C 176.243 176.243 174.692 1.551 RESID 23 (R): CA 55.136 55.136 55.350 -0.214 RESID 23 (R): CB 29.161 29.161 29.116 0.045 RESID 23 (R): H 7.905 7.905 8.109 -0.204 RESID 24 (I): N 121.734 121.734 122.008 -0.274 RESID 24 (I): HA 3.892 3.892 4.365 -0.473 RESID 24 (I): C 173.297 173.297 175.050 -1.753 RESID 24 (I): CA 61.336 61.336 60.292 1.044 RESID 24 (I): CB 38.751 38.751 40.100 -1.349 RESID 24 (I): H 7.270 7.270 8.065 -0.795 RESID 25 (R): N 125.810 125.810 128.642 -2.832 RESID 25 (R): HA 4.955 4.955 4.592 0.363 RESID 25 (R): CA 52.417 52.417 54.666 -2.249 RESID 25 (R): CB 30.964 30.964 29.996 0.968 RESID 25 (R): H 8.994 8.994 8.388 0.606 RESID 26 (P): HA 4.060 4.060 4.272 -0.212 RESID 26 (P): CA 66.672 66.672 65.605 1.067 RESID 26 (P): CB 31.460 31.460 32.045 -0.585 RESID 27 (R): N 114.118 114.118 117.470 -3.352 RESID 27 (R): HA 4.240 4.240 4.307 -0.067 RESID 27 (R): C 178.376 178.376 177.476 0.900 RESID 27 (R): CA 58.115 58.115 58.722 -0.607 RESID 27 (R): CB 29.541 29.541 29.776 -0.235 RESID 27 (R): H 8.362 8.362 8.472 -0.110 RESID 28 (D): N 116.954 116.954 119.775 -2.821 RESID 28 (D): HA 4.461 4.461 4.431 0.030 RESID 28 (D): C 180.328 180.328 177.432 2.896 RESID 28 (D): CA 57.527 57.527 56.939 0.588 RESID 28 (D): CB 41.564 41.564 40.510 1.054 RESID 28 (D): H 7.688 7.688 7.611 0.077 RESID 29 (L): N 117.931 117.931 118.630 -0.699 RESID 29 (L): HA 4.317 4.317 4.158 0.159 RESID 29 (L): C 178.541 178.541 178.468 0.073 RESID 29 (L): CA 56.849 56.849 56.994 -0.145 RESID 29 (L): CB 41.772 41.772 41.481 0.291 RESID 29 (L): H 7.173 7.173 7.746 -0.573 RESID 30 (E): N 121.321 121.321 119.936 1.385 RESID 30 (E): HA 3.788 3.788 4.041 -0.253 RESID 30 (E): C 179.497 179.497 178.655 0.842 RESID 30 (E): CA 60.299 60.299 59.700 0.599 RESID 30 (E): CB 29.672 29.672 29.046 0.627 RESID 30 (E): H 8.632 8.632 7.800 0.832 RESID 31 (E): N 118.162 118.162 118.123 0.039 RESID 31 (E): HA 4.067 4.067 4.219 -0.152 RESID 31 (E): C 179.635 179.635 177.309 2.326 RESID 31 (E): CA 59.357 59.357 57.524 1.833 RESID 31 (E): CB 29.496 29.496 29.660 -0.164 RESID 31 (E): H 8.405 8.405 7.861 0.544 RESID 32 (F): N 120.127 120.127 120.417 -0.290 RESID 32 (F): HA 4.353 4.353 4.222 0.131 RESID 32 (F): C 177.183 177.183 176.801 0.382 RESID 32 (F): CA 60.941 60.941 59.873 1.069 RESID 32 (F): CB 39.922 39.922 39.263 0.659 RESID 32 (F): H 7.767 7.767 7.670 0.097 RESID 33 (F): N 112.879 112.879 117.648 -4.769 RESID 33 (F): HA 4.251 4.251 4.078 0.173 RESID 33 (F): C 177.304 177.304 177.680 -0.376 RESID 33 (F): CA 61.179 61.179 58.933 2.246 RESID 33 (F): CB 38.580 38.580 37.687 0.893 RESID 33 (F): H 8.489 8.489 7.686 0.803 RESID 34 (S): N 115.870 115.870 116.205 -0.335 RESID 34 (S): HA 5.119 5.119 4.425 0.694 RESID 34 (S): C 175.464 175.464 176.586 -1.122 RESID 34 (S): CA 61.268 61.268 61.025 0.243 RESID 34 (S): CB 62.915 62.915 63.142 -0.227 RESID 34 (S): H 7.997 7.997 8.108 -0.111 RESID 35 (T): N 110.934 110.934 114.852 -3.918 RESID 35 (T): HA 4.147 4.147 4.221 -0.074 RESID 35 (T): C 176.410 176.410 175.502 0.908 RESID 35 (T): CA 63.756 63.756 64.333 -0.577 RESID 35 (T): CB 68.802 68.802 69.168 -0.366 RESID 35 (T): H 7.188 7.188 7.754 -0.566 RESID 36 (V): N 111.644 111.644 113.929 -2.285 RESID 36 (V): HA 4.623 4.623 4.576 0.047 RESID 36 (V): C 176.046 176.046 175.920 0.126 RESID 36 (V): CA 60.472 60.472 62.127 -1.655 RESID 36 (V): CB 32.425 32.425 34.630 -2.205 RESID 36 (V): H 7.665 7.665 7.766 -0.101 RESID 37 (G): N 109.343 109.343 110.208 -0.865 RESID 37 (G): CA 45.269 45.269 45.216 0.053 RESID 37 (G): H 7.640 7.640 8.344 -0.704 RESID 38 (K): N 117.953 117.953 119.855 -1.902 RESID 38 (K): HA 4.539 4.539 4.542 -0.003 RESID 38 (K): CA 55.724 55.724 54.960 0.764 RESID 38 (K): CB 32.875 32.875 34.518 -1.643 RESID 38 (K): H 8.246 8.246 8.437 -0.191 RESID 39 (V): N 128.639 128.639 124.101 4.538 RESID 39 (V): HA 3.685 3.685 3.456 0.229 RESID 39 (V): CA 62.816 62.816 61.245 1.571 RESID 39 (V): CB 32.992 32.992 33.234 -0.242 RESID 39 (V): H 9.126 9.126 8.353 0.773 RESID 40 (R): N 129.292 129.292 128.741 0.551 RESID 40 (R): HA 4.279 4.279 4.248 0.031 RESID 40 (R): C 175.643 175.643 176.007 -0.364 RESID 40 (R): CA 56.334 56.334 57.634 -1.300 RESID 40 (R): CB 31.660 31.660 31.373 0.287 RESID 40 (R): H 9.573 9.573 8.714 0.859 RESID 41 (D): N 116.255 116.255 115.083 1.172 RESID 41 (D): HA 4.840 4.840 4.913 -0.073 RESID 41 (D): C 173.674 173.674 173.763 -0.089 RESID 41 (D): CA 53.705 53.705 53.647 0.058 RESID 41 (D): CB 44.903 44.903 45.907 -1.004 RESID 41 (D): H 7.762 7.762 7.942 -0.180 RESID 42 (V): N 122.442 122.442 115.695 6.747 RESID 42 (V): HA 4.635 4.635 4.987 -0.352 RESID 42 (V): C 174.714 174.714 174.740 -0.026 RESID 42 (V): CA 61.274 61.274 60.273 1.001 RESID 42 (V): CB 34.832 34.832 34.934 -0.102 RESID 42 (V): H 7.939 7.939 8.383 -0.444 RESID 43 (R): N 126.687 126.687 125.239 1.448 RESID 43 (R): HA 4.765 4.765 4.814 -0.049 RESID 43 (R): C 175.278 175.278 174.891 0.387 RESID 43 (R): CA 54.378 54.378 55.268 -0.890 RESID 43 (R): CB 32.434 32.434 34.392 -1.958 RESID 43 (R): H 9.171 9.171 9.051 0.120 RESID 44 (M): N 123.092 123.092 121.606 1.486 RESID 44 (M): HA 4.906 4.906 5.154 -0.248 RESID 44 (M): C 176.360 176.360 175.687 0.673 RESID 44 (M): CA 53.152 53.152 54.759 -1.607 RESID 44 (M): CB 32.940 32.940 35.623 -2.683 RESID 44 (M): H 8.939 8.939 8.699 0.240 RESID 45 (I): N 124.146 124.146 123.720 0.426 RESID 45 (I): HA 4.460 4.460 4.526 -0.066 RESID 45 (I): C 175.961 175.961 175.448 0.513 RESID 45 (I): CA 59.947 59.947 60.440 -0.493 RESID 45 (I): CB 38.193 38.193 39.881 -1.688 RESID 45 (I): H 8.319 8.319 8.389 -0.070 RESID 46 (S): N 121.541 121.541 114.978 6.563 RESID 46 (S): HA 4.709 4.709 4.653 0.056 RESID 46 (S): C 174.061 174.061 174.040 0.021 RESID 46 (S): CA 57.381 57.381 58.180 -0.799 RESID 46 (S): CB 64.273 64.273 64.614 -0.341 RESID 46 (S): H 8.653 8.653 8.503 0.150 RESID 47 (D): N 123.132 123.132 120.607 2.525 RESID 47 (D): HA 4.658 4.658 4.302 0.356 RESID 47 (D): C 177.203 177.203 176.490 0.713 RESID 47 (D): CA 53.662 53.662 57.185 -3.523 RESID 47 (D): CB 41.920 41.920 40.046 1.874 RESID 47 (D): H 8.598 8.598 8.548 0.050 RESID 48 (R): N 122.881 122.881 118.364 4.517 RESID 48 (R): HA 4.207 4.207 4.321 -0.114 RESID 48 (R): C 177.090 177.090 177.591 -0.501 RESID 48 (R): CA 57.206 57.206 56.315 0.892 RESID 48 (R): CB 29.775 29.775 31.916 -2.141 RESID 48 (R): H 8.648 8.648 7.987 0.661 RESID 49 (N): N 117.245 117.245 118.776 -1.531 RESID 49 (N): HA 4.746 4.746 4.549 0.197 RESID 49 (N): C 175.822 175.822 176.481 -0.659 RESID 49 (N): CA 53.592 53.592 55.707 -2.115 RESID 49 (N): CB 38.910 38.910 38.547 0.362 RESID 49 (N): H 8.502 8.502 8.517 -0.015 RESID 50 (S): N 114.891 114.891 111.207 3.684 RESID 50 (S): HA 4.429 4.429 4.175 0.254 RESID 50 (S): C 175.339 175.339 174.036 1.303 RESID 50 (S): CA 58.396 58.396 59.852 -1.456 RESID 50 (S): CB 63.681 63.681 62.904 0.777 RESID 50 (S): H 8.158 8.158 8.344 -0.186 RESID 51 (R): N 120.957 120.957 119.084 1.873 RESID 51 (R): HA 4.289 4.289 4.422 -0.133 RESID 51 (R): C 176.845 176.845 175.938 0.907 RESID 51 (R): CA 56.672 56.672 56.642 0.030 RESID 51 (R): CB 29.620 29.620 30.628 -1.008 RESID 51 (R): H 8.451 8.451 7.894 0.557 RESID 52 (R): N 119.405 119.405 117.848 1.557 RESID 52 (R): HA 4.420 4.420 4.358 0.062 RESID 52 (R): CA 55.765 55.765 56.509 -0.744 RESID 52 (R): CB 30.875 30.875 31.131 -0.256 RESID 52 (R): H 8.159 8.159 8.260 -0.101 RESID 53 (S): N 116.328 116.328 114.337 1.991 RESID 53 (S): HA 4.492 4.492 4.110 0.382 RESID 53 (S): CA 58.142 58.142 59.906 -1.764 RESID 53 (S): CB 63.447 63.447 62.385 1.062 RESID 53 (S): H 8.370 8.370 8.731 -0.361 RESID 54 (K): N 122.099 122.099 117.162 4.937 RESID 54 (K): HA 4.499 4.499 3.949 0.550 RESID 54 (K): CA 55.563 55.563 57.194 -1.631 RESID 54 (K): CB 33.079 33.079 29.911 3.168 RESID 54 (K): H 8.374 8.374 7.953 0.421 RESID 55 (G): N 109.513 109.513 107.839 1.674 RESID 55 (G): C 172.962 172.962 173.257 -0.295 RESID 55 (G): CA 45.894 45.894 45.795 0.099 RESID 55 (G): H 8.592 8.592 7.976 0.616 RESID 56 (I): N 114.180 114.180 117.104 -2.924 RESID 56 (I): HA 5.012 5.012 5.399 -0.387 RESID 56 (I): C 175.172 175.172 173.637 1.535 RESID 56 (I): CA 58.731 58.731 58.990 -0.259 RESID 56 (I): CB 42.162 42.162 40.826 1.336 RESID 56 (I): H 7.618 7.618 7.962 -0.344 RESID 57 (A): N 121.556 121.556 128.043 -6.487 RESID 57 (A): HA 5.120 5.120 5.387 -0.267 RESID 57 (A): C 175.094 175.094 175.472 -0.378 RESID 57 (A): CA 50.699 50.699 50.883 -0.184 RESID 57 (A): CB 24.170 24.170 23.192 0.979 RESID 57 (A): H 8.308 8.308 8.836 -0.528 RESID 58 (Y): N 118.387 118.387 120.902 -2.515 RESID 58 (Y): HA 5.481 5.481 5.578 -0.097 RESID 58 (Y): C 175.537 175.537 175.454 0.083 RESID 58 (Y): CA 56.514 56.514 56.582 -0.068 RESID 58 (Y): CB 40.607 40.607 41.820 -1.213 RESID 58 (Y): H 8.971 8.971 8.989 -0.018 RESID 59 (V): N 122.978 122.978 120.524 2.454 RESID 59 (V): HA 4.376 4.376 4.646 -0.270 RESID 59 (V): C 172.631 172.631 175.072 -2.441 RESID 59 (V): CA 61.217 61.217 61.338 -0.121 RESID 59 (V): CB 33.575 33.575 34.538 -0.963 RESID 59 (V): H 8.828 8.828 9.048 -0.220 RESID 60 (E): N 128.557 128.557 127.692 0.865 RESID 60 (E): HA 4.851 4.851 4.546 0.305 RESID 60 (E): C 176.210 176.210 175.753 0.457 RESID 60 (E): CA 53.842 53.842 56.090 -2.248 RESID 60 (E): CB 33.103 33.103 30.120 2.983 RESID 60 (E): H 8.774 8.774 8.853 -0.079 RESID 61 (F): N 126.659 126.659 124.600 2.059 RESID 61 (F): HA 4.916 4.916 4.419 0.497 RESID 61 (F): C 176.011 176.011 175.922 0.089 RESID 61 (F): CA 58.586 58.586 59.284 -0.698 RESID 61 (F): CB 41.038 41.038 40.842 0.196 RESID 61 (F): H 9.340 9.340 8.193 1.147 RESID 62 (V): N 118.280 118.280 120.360 -2.080 RESID 62 (V): HA 3.743 3.743 3.860 -0.117 RESID 62 (V): C 176.097 176.097 175.377 0.720 RESID 62 (V): CA 65.785 65.785 64.074 1.711 RESID 62 (V): CB 32.811 32.811 31.917 0.894 RESID 62 (V): H 8.184 8.184 7.676 0.508 RESID 63 (D): N 118.269 118.269 115.636 2.633 RESID 63 (D): HA 5.192 5.192 4.790 0.402 RESID 63 (D): C 176.648 176.648 176.265 0.383 RESID 63 (D): CA 52.639 52.639 52.775 -0.136 RESID 63 (D): CB 44.569 44.569 43.825 0.744 RESID 63 (D): H 8.708 8.708 7.740 0.968 RESID 64 (V): N 121.961 121.961 121.769 0.192 RESID 64 (V): HA 3.811 3.811 4.081 -0.270 RESID 64 (V): C 178.439 178.439 177.081 1.358 RESID 64 (V): CA 64.819 64.819 64.292 0.527 RESID 64 (V): CB 32.050 32.050 32.169 -0.118 RESID 64 (V): H 8.609 8.609 8.577 0.032 RESID 65 (S): N 115.305 115.305 116.642 -1.337 RESID 65 (S): HA 4.143 4.143 4.216 -0.073 RESID 65 (S): C 176.285 176.285 175.571 0.714 RESID 65 (S): CA 60.158 60.158 60.861 -0.703 RESID 65 (S): CB 62.066 62.066 63.031 -0.965 RESID 65 (S): H 8.492 8.492 8.811 -0.319 RESID 66 (S): N 116.053 116.053 116.144 -0.091 RESID 66 (S): HA 4.024 4.024 4.207 -0.183 RESID 66 (S): C 174.528 174.528 175.134 -0.606 RESID 66 (S): CA 60.749 60.749 59.130 1.619 RESID 66 (S): CB 63.063 63.063 62.665 0.398 RESID 66 (S): H 7.414 7.414 7.613 -0.199 RESID 67 (V): N 119.830 119.830 122.991 -3.161 RESID 67 (V): HA 3.320 3.320 3.605 -0.285 RESID 67 (V): CA 69.038 69.038 68.278 0.760 RESID 67 (V): CB 29.198 29.198 29.375 -0.177 RESID 67 (V): H 7.611 7.611 7.750 -0.139 RESID 68 (P): HA 4.265 4.265 4.203 0.062 RESID 68 (P): C 180.457 180.457 178.193 2.264 RESID 68 (P): CA 65.072 65.072 65.464 -0.392 RESID 68 (P): CB 30.738 30.738 31.392 -0.654 RESID 69 (L): N 115.334 115.334 120.622 -5.288 RESID 69 (L): HA 4.099 4.099 3.967 0.132 RESID 69 (L): C 179.450 179.450 178.112 1.338 RESID 69 (L): CA 56.442 56.442 57.479 -1.037 RESID 69 (L): CB 41.122 41.122 41.340 -0.218 RESID 69 (L): H 6.284 6.284 7.353 -1.069 RESID 70 (A): N 122.703 122.703 120.648 2.055 RESID 70 (A): HA 4.175 4.175 3.924 0.251 RESID 70 (A): C 180.611 180.611 180.438 0.173 RESID 70 (A): CA 54.895 54.895 54.602 0.293 RESID 70 (A): CB 19.544 19.544 17.810 1.734 RESID 70 (A): H 8.342 8.342 7.292 1.050 RESID 71 (I): N 118.692 118.692 119.280 -0.588 RESID 71 (I): HA 4.265 4.265 3.641 0.624 RESID 71 (I): C 179.971 179.971 178.227 1.744 RESID 71 (I): CA 65.117 65.117 64.746 0.371 RESID 71 (I): CB 38.600 38.600 37.566 1.034 RESID 71 (I): H 8.255 8.255 7.380 0.875 RESID 72 (G): N 106.417 106.417 106.674 -0.257 RESID 72 (G): C 174.590 174.590 175.382 -0.792 RESID 72 (G): CA 45.891 45.891 46.892 -1.000 RESID 72 (G): H 7.635 7.635 7.785 -0.150 RESID 73 (L): N 120.383 120.383 120.099 0.284 RESID 73 (L): HA 4.411 4.411 4.487 -0.076 RESID 73 (L): C 176.338 176.338 178.112 -1.774 RESID 73 (L): CA 54.949 54.949 54.246 0.703 RESID 73 (L): CB 40.593 40.593 41.263 -0.670 RESID 73 (L): H 7.767 7.767 7.420 0.347 RESID 74 (T): N 115.157 115.157 116.992 -1.835 RESID 74 (T): HA 4.060 4.060 4.042 0.018 RESID 74 (T): C 175.656 175.656 175.762 -0.106 RESID 74 (T): CA 66.177 66.177 67.268 -1.091 RESID 74 (T): CB 69.821 69.821 68.824 0.997 RESID 74 (T): H 7.731 7.731 7.824 -0.093 RESID 75 (G): N 117.587 117.587 106.579 11.008 RESID 75 (G): CA 44.625 44.625 44.168 0.457 RESID 75 (G): H 9.519 9.519 8.273 1.246 RESID 76 (Q): N 120.027 120.027 120.141 -0.114 RESID 76 (Q): HA 4.314 4.314 4.478 -0.164 RESID 76 (Q): C 175.015 175.015 174.549 0.466 RESID 76 (Q): CA 55.819 55.819 55.468 0.351 RESID 76 (Q): CB 28.220 28.220 30.390 -2.170 RESID 76 (Q): H 8.319 8.319 7.955 0.364 RESID 77 (R): N 118.759 118.759 116.512 2.247 RESID 77 (R): HA 4.131 4.131 4.573 -0.442 RESID 77 (R): C 176.209 176.209 174.592 1.617 RESID 77 (R): CA 56.091 56.091 54.778 1.313 RESID 77 (R): CB 31.364 31.364 32.432 -1.068 RESID 77 (R): H 8.544 8.544 8.342 0.202 RESID 78 (V): N 123.886 123.886 122.906 0.980 RESID 78 (V): HA 3.835 3.835 3.949 -0.114 RESID 78 (V): C 176.570 176.570 175.357 1.213 RESID 78 (V): CA 61.470 61.470 60.814 0.656 RESID 78 (V): CB 32.202 32.202 32.370 -0.168 RESID 78 (V): H 8.015 8.015 7.612 0.403 RESID 79 (L): N 129.331 129.331 128.441 0.890 RESID 79 (L): HA 3.832 3.832 3.843 -0.011 RESID 79 (L): CA 55.773 55.773 55.658 0.115 RESID 79 (L): CB 39.541 39.541 40.536 -0.995 RESID 79 (L): H 9.570 9.570 8.921 0.649 RESID 80 (G): N 100.301 100.301 102.175 -1.874 RESID 80 (G): CA 45.229 45.229 44.590 0.639 RESID 80 (G): H 8.316 8.316 7.727 0.589 RESID 81 (V): N 122.763 122.763 123.098 -0.335 RESID 81 (V): HA 4.637 4.637 4.658 -0.021 RESID 81 (V): CA 59.355 59.355 58.539 0.816 RESID 81 (V): CB 34.897 34.897 31.381 3.516 RESID 81 (V): H 7.632 7.632 8.114 -0.482 RESID 82 (P): HA 4.332 4.332 4.687 -0.355 RESID 82 (P): C 175.005 175.005 175.740 -0.735 RESID 82 (P): CA 62.503 62.503 62.127 0.376 RESID 82 (P): CB 31.280 31.280 32.795 -1.515 RESID 83 (I): N 126.022 126.022 117.480 8.542 RESID 83 (I): HA 4.626 4.626 4.439 0.187 RESID 83 (I): C 175.679 175.679 174.340 1.339 RESID 83 (I): CA 60.969 60.969 58.525 2.444 RESID 83 (I): CB 40.913 40.913 41.480 -0.567 RESID 83 (I): H 8.391 8.391 7.608 0.783 RESID 84 (I): N 125.284 125.284 119.732 5.552 RESID 84 (I): HA 4.433 4.433 4.490 -0.057 RESID 84 (I): C 174.418 174.418 177.203 -2.785 RESID 84 (I): CA 61.313 61.313 58.247 3.066 RESID 84 (I): CB 39.900 39.900 40.383 -0.483 RESID 84 (I): H 7.842 7.842 8.315 -0.473 RESID 85 (V): N 128.143 128.143 122.975 5.168 RESID 85 (V): HA 3.617 3.617 3.782 -0.165 RESID 85 (V): CA 64.887 64.887 63.772 1.115 RESID 85 (V): CB 34.069 34.069 31.938 2.131 RESID 85 (V): H 8.400 8.400 8.208 0.192 RESID 86 (Q): N 122.965 122.965 118.893 4.072 RESID 86 (Q): HA 4.903 4.903 4.124 0.779 RESID 86 (Q): C 175.590 175.590 176.465 -0.875 RESID 86 (Q): CA 60.756 60.756 57.220 3.536 RESID 86 (Q): CB 34.013 34.013 28.858 5.155 RESID 86 (Q): H 9.242 9.242 7.903 1.339 RESID 87 (A): N 123.174 123.174 119.895 3.279 RESID 87 (A): HA 4.356 4.356 4.017 0.339 RESID 87 (A): C 178.095 178.095 175.896 2.199 RESID 87 (A): CA 52.825 52.825 52.897 -0.072 RESID 87 (A): CB 18.534 18.534 17.981 0.553 RESID 87 (A): H 8.907 8.907 8.073 0.834 RESID 88 (S): N 114.952 114.952 117.934 -2.982 RESID 88 (S): HA 4.294 4.294 4.791 -0.497 RESID 88 (S): C 175.470 175.470 174.502 0.968 RESID 88 (S): CA 59.617 59.617 58.166 1.450 RESID 88 (S): CB 63.409 63.409 63.373 0.036 RESID 88 (S): H 8.343 8.343 8.555 -0.212 RESID 89 (Q): N 121.151 121.151 125.240 -4.089 RESID 89 (Q): HA 4.313 4.313 4.078 0.235 RESID 89 (Q): C 175.838 175.838 173.874 1.964 RESID 89 (Q): CA 55.286 55.286 56.644 -1.358 RESID 89 (Q): CB 29.333 29.333 28.087 1.246 RESID 89 (Q): H 8.348 8.348 8.602 -0.254 RESID 90 (A): N 124.942 124.942 121.648 3.294 RESID 90 (A): HA 4.203 4.203 4.603 -0.400 RESID 90 (A): C 178.381 178.381 176.467 1.914 RESID 90 (A): CA 52.762 52.762 51.805 0.957 RESID 90 (A): CB 19.071 19.071 21.528 -2.457 RESID 90 (A): H 8.245 8.245 8.237 0.008 RESID 91 (E): N 119.604 119.604 118.664 0.940 RESID 91 (E): HA 4.153 4.153 4.183 -0.030 RESID 91 (E): C 176.986 176.986 176.057 0.929 RESID 91 (E): CA 56.535 56.535 57.265 -0.730 RESID 91 (E): CB 30.029 30.029 29.717 0.312 RESID 91 (E): H 8.414 8.414 8.739 -0.325 RESID 92 (K): N 121.284 121.284 119.876 1.408 RESID 92 (K): HA 4.290 4.290 4.256 0.034 RESID 92 (K): C 176.699 176.699 176.133 0.566 RESID 92 (K): CA 56.042 56.042 56.006 0.036 RESID 92 (K): CB 32.705 32.705 33.023 -0.318 RESID 92 (K): H 8.212 8.212 7.722 0.490 RESID 93 (N): N 119.221 119.221 119.722 -0.501 RESID 93 (N): HA 4.700 4.700 4.557 0.143 RESID 93 (N): C 174.424 174.424 174.119 0.305 RESID 93 (N): CA 53.110 53.110 53.475 -0.365 RESID 93 (N): CB 38.726 38.726 38.084 0.642 RESID 93 (N): H 8.370 8.370 8.204 0.166 N HA C CA CB H RESID 3 (M): ----- -0.335 1.044 -1.096 0.017 ----- RESID 4 (N): -0.162 -0.052 0.370 -0.140 -0.244 0.106 RESID 5 (L): -0.997 0.329 1.055 -1.480 0.624 0.059 RESID 6 (T): -4.559 0.125 ----- 0.562 -2.060 0.821 RESID 7 (P): ----- -0.221 ----- 0.625 -0.466 ----- RESID 8 (E): -3.084 0.160 ----- -0.481 0.079 0.618 RESID 9 (E): 3.019 0.104 1.354 -1.790 1.494 -0.997 RESID 10 (R): 2.434 -0.243 3.147 0.890 -0.267 0.843 RESID 11 (D): 4.026 -0.285 1.943 1.546 -1.358 1.002 RESID 12 (A): -1.990 0.035 0.088 -0.148 -1.742 -0.454 RESID 13 (R): 0.396 0.485 0.096 -2.058 1.691 -0.875 RESID 14 (T): 5.709 0.209 0.518 1.155 -1.889 0.117 RESID 15 (V): -0.779 0.458 0.304 -1.032 -0.405 0.297 RESID 16 (F): 0.363 0.414 0.470 -0.516 2.190 0.694 RESID 17 (C): -5.221 1.171 -0.599 -3.429 1.546 -0.136 RESID 18 (M): -6.663 0.092 -1.164 -1.329 -0.753 0.127 RESID 19 (Q): -5.515 -0.799 0.008 2.606 -2.111 0.320 RESID 20 (L): -4.304 -0.128 0.993 -2.067 0.687 -0.017 RESID 21 (A): 4.193 -0.397 2.060 0.530 -1.094 1.548 RESID 22 (A): 2.715 -0.172 2.344 1.625 -0.782 0.246 RESID 23 (R): -6.621 -0.197 1.551 -0.214 0.045 -0.204 RESID 24 (I): -0.274 -0.473 -1.753 1.044 -1.349 -0.795 RESID 25 (R): -2.832 0.363 ----- -2.249 0.968 0.606 RESID 26 (P): ----- -0.212 ----- 1.067 -0.585 ----- RESID 27 (R): -3.352 -0.067 0.900 -0.607 -0.235 -0.110 RESID 28 (D): -2.821 0.030 2.896 0.588 1.054 0.077 RESID 29 (L): -0.699 0.159 0.073 -0.145 0.291 -0.573 RESID 30 (E): 1.385 -0.253 0.842 0.599 0.627 0.832 RESID 31 (E): 0.039 -0.152 2.326 1.833 -0.164 0.544 RESID 32 (F): -0.290 0.131 0.382 1.069 0.659 0.097 RESID 33 (F): -4.769 0.173 -0.376 2.246 0.893 0.803 RESID 34 (S): -0.335 0.694 -1.122 0.243 -0.227 -0.111 RESID 35 (T): -3.918 -0.074 0.908 -0.577 -0.366 -0.566 RESID 36 (V): -2.285 0.047 0.126 -1.655 -2.205 -0.101 RESID 37 (G): -0.865 ----- ----- 0.053 ----- -0.704 RESID 38 (K): -1.902 -0.003 ----- 0.764 -1.643 -0.191 RESID 39 (V): 4.538 0.229 ----- 1.571 -0.242 0.773 RESID 40 (R): 0.551 0.031 -0.364 -1.300 0.287 0.859 RESID 41 (D): 1.172 -0.073 -0.089 0.058 -1.004 -0.180 RESID 42 (V): 6.747 -0.352 -0.026 1.001 -0.102 -0.444 RESID 43 (R): 1.448 -0.049 0.387 -0.890 -1.958 0.120 RESID 44 (M): 1.486 -0.248 0.673 -1.607 -2.683 0.240 RESID 45 (I): 0.426 -0.066 0.513 -0.493 -1.688 -0.070 RESID 46 (S): 6.563 0.056 0.021 -0.799 -0.341 0.150 RESID 47 (D): 2.525 0.356 0.713 -3.523 1.874 0.050 RESID 48 (R): 4.517 -0.114 -0.501 0.892 -2.141 0.661 RESID 49 (N): -1.531 0.197 -0.659 -2.115 0.362 -0.015 RESID 50 (S): 3.684 0.254 1.303 -1.456 0.777 -0.186 RESID 51 (R): 1.873 -0.133 0.907 0.030 -1.008 0.557 RESID 52 (R): 1.557 0.062 ----- -0.744 -0.256 -0.101 RESID 53 (S): 1.991 0.382 ----- -1.764 1.062 -0.361 RESID 54 (K): 4.937 0.550 ----- -1.631 3.168 0.421 RESID 55 (G): 1.674 ----- -0.295 0.099 ----- 0.616 RESID 56 (I): -2.924 -0.387 1.535 -0.259 1.336 -0.344 RESID 57 (A): -6.487 -0.267 -0.378 -0.184 0.979 -0.528 RESID 58 (Y): -2.515 -0.097 0.083 -0.068 -1.213 -0.018 RESID 59 (V): 2.454 -0.270 -2.441 -0.121 -0.963 -0.220 RESID 60 (E): 0.865 0.305 0.457 -2.248 2.983 -0.079 RESID 61 (F): 2.059 0.497 0.089 -0.698 0.196 1.147 RESID 62 (V): -2.080 -0.117 0.720 1.711 0.894 0.508 RESID 63 (D): 2.633 0.402 0.383 -0.136 0.744 0.968 RESID 64 (V): 0.192 -0.270 1.358 0.527 -0.118 0.032 RESID 65 (S): -1.337 -0.073 0.714 -0.703 -0.965 -0.319 RESID 66 (S): -0.091 -0.183 -0.606 1.619 0.398 -0.199 RESID 67 (V): -3.161 -0.285 ----- 0.760 -0.177 -0.139 RESID 68 (P): ----- 0.062 2.264 -0.392 -0.654 ----- RESID 69 (L): -5.288 0.132 1.338 -1.037 -0.218 -1.069 RESID 70 (A): 2.055 0.251 0.173 0.293 1.734 1.050 RESID 71 (I): -0.588 0.624 1.744 0.371 1.034 0.875 RESID 72 (G): -0.257 ----- -0.792 -1.000 ----- -0.150 RESID 73 (L): 0.284 -0.076 -1.774 0.703 -0.670 0.347 RESID 74 (T): -1.835 0.018 -0.106 -1.091 0.997 -0.093 RESID 75 (G): 11.008 ----- ----- 0.457 ----- 1.246 RESID 76 (Q): -0.114 -0.164 0.466 0.351 -2.170 0.364 RESID 77 (R): 2.247 -0.442 1.617 1.313 -1.068 0.202 RESID 78 (V): 0.980 -0.114 1.213 0.656 -0.168 0.403 RESID 79 (L): 0.890 -0.011 ----- 0.115 -0.995 0.649 RESID 80 (G): -1.874 ----- ----- 0.639 ----- 0.589 RESID 81 (V): -0.335 -0.021 ----- 0.816 3.516 -0.482 RESID 82 (P): ----- -0.355 -0.735 0.376 -1.515 ----- RESID 83 (I): 8.542 0.187 1.339 2.444 -0.567 0.783 RESID 84 (I): 5.552 -0.057 -2.785 3.066 -0.483 -0.473 RESID 85 (V): 5.168 -0.165 ----- 1.115 2.131 0.192 RESID 86 (Q): 4.072 0.779 -0.875 3.536 5.155 1.339 RESID 87 (A): 3.279 0.339 2.199 -0.072 0.553 0.834 RESID 88 (S): -2.982 -0.497 0.968 1.450 0.036 -0.212 RESID 89 (Q): -4.089 0.235 1.964 -1.358 1.246 -0.254 RESID 90 (A): 3.294 -0.400 1.914 0.957 -2.457 0.008 RESID 91 (E): 0.940 -0.030 0.929 -0.730 0.312 -0.325 RESID 92 (K): 1.408 0.034 0.566 0.036 -0.318 0.490 RESID 93 (N): -0.501 0.143 0.305 -0.365 0.642 0.166 DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 86 Average Difference: -0.298 +/- 3.448 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 87 Average Difference: -0.021 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.244 ppm Count: 75 Average Difference: -0.513 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 92 Average Difference: 0.028 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 87 Average Difference: 0.015 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 86 Average Difference: -0.166 +/- 0.549 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.470 0.223 RESID 2 (H): C 175.244 175.244 174.448 0.796 RESID 2 (H): CA 55.849 55.849 56.866 -1.017 RESID 2 (H): CB 30.165 30.165 29.010 1.155 RESID 3 (M): HA 4.464 4.464 4.445 0.019 RESID 3 (M): C 175.896 175.896 175.031 0.865 RESID 3 (M): CA 55.188 55.188 56.072 -0.884 RESID 3 (M): CB 32.736 32.736 34.754 -2.018 RESID 4 (N): N 120.610 120.610 119.206 1.404 RESID 4 (N): HA 4.752 4.752 4.980 -0.228 RESID 4 (N): C 175.033 175.033 174.292 0.741 RESID 4 (N): CA 52.728 52.728 52.822 -0.094 RESID 4 (N): CB 38.604 38.604 40.892 -2.288 RESID 4 (N): H 8.564 8.564 8.108 0.456 RESID 5 (L): N 122.314 122.314 122.765 -0.451 RESID 5 (L): HA 4.610 4.610 4.425 0.185 RESID 5 (L): C 178.178 178.178 177.156 1.022 RESID 5 (L): CA 54.305 54.305 54.953 -0.648 RESID 5 (L): CB 43.343 43.343 42.783 0.560 RESID 5 (L): H 8.046 8.046 8.448 -0.402 RESID 6 (T): N 115.483 115.483 120.948 -5.465 RESID 6 (T): HA 4.626 4.626 4.501 0.125 RESID 6 (T): CA 60.039 60.039 60.297 -0.258 RESID 6 (T): CB 68.119 68.119 70.297 -2.178 RESID 6 (T): H 8.948 8.948 8.740 0.208 RESID 7 (P): HA 4.143 4.143 4.405 -0.262 RESID 7 (P): CA 65.573 65.573 64.373 1.200 RESID 7 (P): CB 31.640 31.640 31.641 -0.001 RESID 8 (E): N 116.691 116.691 119.230 -2.539 RESID 8 (E): HA 4.111 4.111 4.101 0.010 RESID 8 (E): CA 59.572 59.572 59.042 0.529 RESID 8 (E): CB 28.889 28.889 29.898 -1.009 RESID 8 (E): H 8.753 8.753 7.808 0.945 RESID 9 (E): N 121.235 121.235 119.183 2.052 RESID 9 (E): HA 4.041 4.041 4.054 -0.013 RESID 9 (E): C 180.194 180.194 178.883 1.311 RESID 9 (E): CA 58.527 58.527 59.496 -0.969 RESID 9 (E): CB 30.566 30.566 29.343 1.223 RESID 9 (E): H 7.823 7.823 8.491 -0.668 RESID 10 (R): N 120.373 120.373 116.971 3.402 RESID 10 (R): HA 3.887 3.887 4.113 -0.226 RESID 10 (R): C 180.714 180.714 178.415 2.299 RESID 10 (R): CA 59.785 59.785 58.744 1.041 RESID 10 (R): CB 29.871 29.871 29.996 -0.125 RESID 10 (R): H 8.363 8.363 7.604 0.759 RESID 11 (D): N 123.103 123.103 121.123 1.980 RESID 11 (D): HA 4.314 4.314 4.491 -0.177 RESID 11 (D): C 179.081 179.081 176.557 2.524 RESID 11 (D): CA 57.683 57.683 56.635 1.048 RESID 11 (D): CB 40.022 40.022 40.843 -0.821 RESID 11 (D): H 8.709 8.709 7.718 0.991 RESID 12 (A): N 119.926 119.926 119.338 0.588 RESID 12 (A): HA 4.243 4.243 4.696 -0.453 RESID 12 (A): C 177.593 177.593 177.405 0.188 RESID 12 (A): CA 53.808 53.808 51.203 2.605 RESID 12 (A): CB 18.341 18.341 18.202 0.139 RESID 12 (A): H 7.615 7.615 7.324 0.291 RESID 13 (R): N 113.504 113.504 118.343 -4.839 RESID 13 (R): HA 4.427 4.427 4.091 0.336 RESID 13 (R): C 174.905 174.905 175.737 -0.832 RESID 13 (R): CA 55.588 55.588 58.159 -2.571 RESID 13 (R): CB 30.789 30.789 30.653 0.136 RESID 13 (R): H 7.204 7.204 7.510 -0.306 RESID 14 (T): N 117.103 117.103 113.200 3.903 RESID 14 (T): HA 5.589 5.589 4.845 0.744 RESID 14 (T): C 174.610 174.610 174.155 0.455 RESID 14 (T): CA 61.993 61.993 62.306 -0.313 RESID 14 (T): CB 70.185 70.185 70.576 -0.391 RESID 14 (T): H 7.685 7.685 7.692 -0.007 RESID 15 (V): N 117.127 117.127 120.944 -3.817 RESID 15 (V): HA 5.080 5.080 4.610 0.470 RESID 15 (V): C 173.786 173.786 174.492 -0.706 RESID 15 (V): CA 58.585 58.585 60.774 -2.189 RESID 15 (V): CB 33.823 33.823 33.286 0.537 RESID 15 (V): H 9.154 9.154 8.709 0.445 RESID 16 (F): N 122.697 122.697 128.462 -5.765 RESID 16 (F): HA 5.183 5.183 4.967 0.216 RESID 16 (F): C 174.520 174.520 175.709 -1.189 RESID 16 (F): CA 54.981 54.981 55.307 -0.326 RESID 16 (F): CB 42.266 42.266 39.652 2.614 RESID 16 (F): H 9.359 9.359 8.824 0.535 RESID 17 (C): N 122.356 122.356 129.729 -7.373 RESID 17 (C): HA 5.567 5.567 4.525 1.042 RESID 17 (C): C 173.018 173.018 173.596 -0.578 RESID 17 (C): CA 55.708 55.708 57.741 -2.033 RESID 17 (C): CB 30.776 30.776 27.700 3.076 RESID 17 (C): H 8.931 8.931 9.185 -0.254 RESID 18 (M): N 117.884 117.884 122.355 -4.471 RESID 18 (M): HA 4.846 4.846 4.188 0.658 RESID 18 (M): C 173.706 173.706 175.267 -1.561 RESID 18 (M): CA 53.623 53.623 55.704 -2.081 RESID 18 (M): CB 31.772 31.772 31.979 -0.207 RESID 18 (M): H 8.818 8.818 8.189 0.629 RESID 19 (Q): N 115.022 115.022 118.029 -3.007 RESID 19 (Q): HA 3.698 3.698 4.365 -0.667 RESID 19 (Q): C 173.403 173.403 174.123 -0.720 RESID 19 (Q): CA 57.009 57.009 54.378 2.631 RESID 19 (Q): CB 27.922 27.922 29.469 -1.547 RESID 19 (Q): H 8.463 8.463 8.015 0.448 RESID 20 (L): N 116.032 116.032 120.328 -4.296 RESID 20 (L): HA 4.254 4.254 4.208 0.046 RESID 20 (L): C 177.827 177.827 176.926 0.901 RESID 20 (L): CA 52.595 52.595 54.818 -2.223 RESID 20 (L): CB 43.258 43.258 42.596 0.662 RESID 20 (L): H 7.685 7.685 7.278 0.407 RESID 21 (A): N 125.644 125.644 123.317 2.327 RESID 21 (A): HA 4.145 4.145 4.317 -0.172 RESID 21 (A): C 178.868 178.868 178.521 0.347 RESID 21 (A): CA 51.661 51.661 51.945 -0.284 RESID 21 (A): CB 19.354 19.354 19.943 -0.589 RESID 21 (A): H 9.473 9.473 8.306 1.167 RESID 22 (A): N 124.495 124.495 123.282 1.213 RESID 22 (A): HA 4.109 4.109 4.122 -0.013 RESID 22 (A): C 179.705 179.705 178.043 1.662 RESID 22 (A): CA 54.560 54.560 54.098 0.462 RESID 22 (A): CB 18.358 18.358 18.437 -0.079 RESID 22 (A): H 8.583 8.583 8.564 0.019 RESID 23 (R): N 111.716 111.716 119.006 -7.290 RESID 23 (R): HA 4.368 4.368 4.497 -0.129 RESID 23 (R): C 176.243 176.243 175.512 0.731 RESID 23 (R): CA 55.136 55.136 54.782 0.354 RESID 23 (R): CB 29.161 29.161 30.011 -0.850 RESID 23 (R): H 7.905 7.905 7.804 0.101 RESID 24 (I): N 121.734 121.734 121.701 0.033 RESID 24 (I): HA 3.892 3.892 4.083 -0.191 RESID 24 (I): C 173.297 173.297 176.412 -3.115 RESID 24 (I): CA 61.336 61.336 62.160 -0.825 RESID 24 (I): CB 38.751 38.751 38.893 -0.142 RESID 24 (I): H 7.270 7.270 7.526 -0.256 RESID 25 (R): N 125.810 125.810 128.358 -2.548 RESID 25 (R): HA 4.955 4.955 4.699 0.256 RESID 25 (R): CA 52.417 52.417 53.388 -0.971 RESID 25 (R): CB 30.964 30.964 30.309 0.655 RESID 25 (R): H 8.994 8.994 8.765 0.229 RESID 26 (P): HA 4.060 4.060 4.227 -0.167 RESID 26 (P): CA 66.672 66.672 65.603 1.069 RESID 26 (P): CB 31.460 31.460 31.932 -0.472 RESID 27 (R): N 114.118 114.118 118.175 -4.057 RESID 27 (R): HA 4.240 4.240 4.280 -0.040 RESID 27 (R): C 178.376 178.376 177.321 1.055 RESID 27 (R): CA 58.115 58.115 58.852 -0.737 RESID 27 (R): CB 29.541 29.541 29.939 -0.398 RESID 27 (R): H 8.362 8.362 8.343 0.019 RESID 28 (D): N 116.954 116.954 120.113 -3.159 RESID 28 (D): HA 4.461 4.461 4.392 0.069 RESID 28 (D): C 180.328 180.328 178.434 1.894 RESID 28 (D): CA 57.527 57.527 57.261 0.266 RESID 28 (D): CB 41.564 41.564 40.235 1.329 RESID 28 (D): H 7.688 7.688 7.806 -0.118 RESID 29 (L): N 117.931 117.931 117.723 0.208 RESID 29 (L): HA 4.317 4.317 3.978 0.339 RESID 29 (L): C 178.541 178.541 178.583 -0.042 RESID 29 (L): CA 56.849 56.849 57.276 -0.427 RESID 29 (L): CB 41.772 41.772 41.089 0.683 RESID 29 (L): H 7.173 7.173 7.472 -0.299 RESID 30 (E): N 121.321 121.321 118.389 2.932 RESID 30 (E): HA 3.788 3.788 4.010 -0.222 RESID 30 (E): C 179.497 179.497 178.658 0.839 RESID 30 (E): CA 60.299 60.299 58.861 1.438 RESID 30 (E): CB 29.672 29.672 29.072 0.600 RESID 30 (E): H 8.632 8.632 7.570 1.062 RESID 31 (E): N 118.162 118.162 119.964 -1.802 RESID 31 (E): HA 4.067 4.067 3.983 0.084 RESID 31 (E): C 179.635 179.635 178.460 1.175 RESID 31 (E): CA 59.357 59.357 59.394 -0.037 RESID 31 (E): CB 29.496 29.496 29.450 0.046 RESID 31 (E): H 8.405 8.405 8.164 0.241 RESID 32 (F): N 120.127 120.127 118.747 1.380 RESID 32 (F): HA 4.353 4.353 4.120 0.233 RESID 32 (F): C 177.183 177.183 177.595 -0.412 RESID 32 (F): CA 60.941 60.941 60.212 0.729 RESID 32 (F): CB 39.922 39.922 38.769 1.153 RESID 32 (F): H 7.767 7.767 7.729 0.038 RESID 33 (F): N 112.879 112.879 116.712 -3.833 RESID 33 (F): HA 4.251 4.251 4.396 -0.145 RESID 33 (F): C 177.304 177.304 177.762 -0.458 RESID 33 (F): CA 61.179 61.179 57.159 4.020 RESID 33 (F): CB 38.580 38.580 38.019 0.561 RESID 33 (F): H 8.489 8.489 7.371 1.118 RESID 34 (S): N 115.870 115.870 115.449 0.421 RESID 34 (S): HA 5.119 5.119 4.558 0.561 RESID 34 (S): C 175.464 175.464 176.191 -0.727 RESID 34 (S): CA 61.268 61.268 60.170 1.098 RESID 34 (S): CB 62.915 62.915 62.633 0.282 RESID 34 (S): H 7.997 7.997 7.857 0.140 RESID 35 (T): N 110.934 110.934 115.462 -4.528 RESID 35 (T): HA 4.147 4.147 4.209 -0.062 RESID 35 (T): C 176.410 176.410 175.486 0.924 RESID 35 (T): CA 63.756 63.756 64.706 -0.950 RESID 35 (T): CB 68.802 68.802 69.248 -0.446 RESID 35 (T): H 7.188 7.188 8.024 -0.837 RESID 36 (V): N 111.644 111.644 113.897 -2.253 RESID 36 (V): HA 4.623 4.623 4.564 0.059 RESID 36 (V): C 176.046 176.046 175.052 0.994 RESID 36 (V): CA 60.472 60.472 61.446 -0.974 RESID 36 (V): CB 32.425 32.425 33.450 -1.025 RESID 36 (V): H 7.665 7.665 7.788 -0.123 RESID 37 (G): N 109.343 109.343 110.443 -1.100 RESID 37 (G): CA 45.269 45.269 45.636 -0.367 RESID 37 (G): H 7.640 7.640 7.657 -0.017 RESID 38 (K): N 117.953 117.953 120.006 -2.053 RESID 38 (K): HA 4.539 4.539 4.518 0.021 RESID 38 (K): CA 55.724 55.724 55.343 0.381 RESID 38 (K): CB 32.875 32.875 32.219 0.656 RESID 38 (K): H 8.246 8.246 8.479 -0.233 RESID 39 (V): N 128.639 128.639 120.561 8.078 RESID 39 (V): HA 3.685 3.685 3.515 0.170 RESID 39 (V): CA 62.816 62.816 63.018 -0.202 RESID 39 (V): CB 32.992 32.992 32.079 0.913 RESID 39 (V): H 9.126 9.126 7.652 1.474 RESID 40 (R): N 129.292 129.292 128.340 0.952 RESID 40 (R): HA 4.279 4.279 4.175 0.104 RESID 40 (R): C 175.643 175.643 176.360 -0.717 RESID 40 (R): CA 56.334 56.334 57.560 -1.226 RESID 40 (R): CB 31.660 31.660 31.228 0.432 RESID 40 (R): H 9.573 9.573 8.500 1.073 RESID 41 (D): N 116.255 116.255 113.601 2.654 RESID 41 (D): HA 4.840 4.840 4.782 0.058 RESID 41 (D): C 173.674 173.674 173.565 0.109 RESID 41 (D): CA 53.705 53.705 53.306 0.399 RESID 41 (D): CB 44.903 44.903 44.153 0.750 RESID 41 (D): H 7.762 7.762 7.729 0.033 RESID 42 (V): N 122.442 122.442 118.229 4.213 RESID 42 (V): HA 4.635 4.635 4.444 0.191 RESID 42 (V): C 174.714 174.714 175.119 -0.405 RESID 42 (V): CA 61.274 61.274 61.419 -0.145 RESID 42 (V): CB 34.832 34.832 34.987 -0.155 RESID 42 (V): H 7.939 7.939 8.361 -0.422 RESID 43 (R): N 126.687 126.687 126.393 0.294 RESID 43 (R): HA 4.765 4.765 4.758 0.007 RESID 43 (R): C 175.278 175.278 174.685 0.593 RESID 43 (R): CA 54.378 54.378 54.715 -0.337 RESID 43 (R): CB 32.434 32.434 31.221 1.213 RESID 43 (R): H 9.171 9.171 9.214 -0.043 RESID 44 (M): N 123.092 123.092 124.905 -1.813 RESID 44 (M): HA 4.906 4.906 4.712 0.194 RESID 44 (M): C 176.360 176.360 175.827 0.533 RESID 44 (M): CA 53.152 53.152 54.747 -1.595 RESID 44 (M): CB 32.940 32.940 34.546 -1.606 RESID 44 (M): H 8.939 8.939 8.898 0.041 RESID 45 (I): N 124.146 124.146 128.761 -4.615 RESID 45 (I): HA 4.460 4.460 4.224 0.236 RESID 45 (I): C 175.961 175.961 176.169 -0.208 RESID 45 (I): CA 59.947 59.947 60.812 -0.865 RESID 45 (I): CB 38.193 38.193 36.205 1.988 RESID 45 (I): H 8.319 8.319 8.890 -0.571 RESID 46 (S): N 121.541 121.541 124.278 -2.737 RESID 46 (S): HA 4.709 4.709 4.540 0.169 RESID 46 (S): C 174.061 174.061 174.210 -0.149 RESID 46 (S): CA 57.381 57.381 58.751 -1.370 RESID 46 (S): CB 64.273 64.273 62.111 2.163 RESID 46 (S): H 8.653 8.653 8.411 0.242 RESID 47 (D): N 123.132 123.132 123.215 -0.083 RESID 47 (D): HA 4.658 4.658 4.639 0.019 RESID 47 (D): C 177.203 177.203 175.420 1.783 RESID 47 (D): CA 53.662 53.662 53.644 0.018 RESID 47 (D): CB 41.920 41.920 41.112 0.808 RESID 47 (D): H 8.598 8.598 8.167 0.431 RESID 48 (R): N 122.881 122.881 116.474 6.407 RESID 48 (R): HA 4.207 4.207 3.953 0.254 RESID 48 (R): C 177.090 177.090 175.075 2.015 RESID 48 (R): CA 57.206 57.206 57.090 0.116 RESID 48 (R): CB 29.775 29.775 28.919 0.856 RESID 48 (R): H 8.648 8.648 7.861 0.787 RESID 49 (N): N 117.245 117.245 120.409 -3.164 RESID 49 (N): HA 4.746 4.746 4.764 -0.018 RESID 49 (N): C 175.822 175.822 174.492 1.330 RESID 49 (N): CA 53.592 53.592 54.044 -0.452 RESID 49 (N): CB 38.910 38.910 38.030 0.880 RESID 49 (N): H 8.502 8.502 8.587 -0.085 RESID 50 (S): N 114.891 114.891 118.516 -3.625 RESID 50 (S): HA 4.429 4.429 4.613 -0.184 RESID 50 (S): C 175.339 175.339 173.259 2.080 RESID 50 (S): CA 58.396 58.396 58.862 -0.466 RESID 50 (S): CB 63.681 63.681 64.783 -1.102 RESID 50 (S): H 8.158 8.158 8.123 0.035 RESID 51 (R): N 120.957 120.957 123.552 -2.595 RESID 51 (R): HA 4.289 4.289 4.574 -0.285 RESID 51 (R): C 176.845 176.845 174.162 2.683 RESID 51 (R): CA 56.672 56.672 55.700 0.972 RESID 51 (R): CB 29.620 29.620 31.189 -1.569 RESID 51 (R): H 8.451 8.451 8.287 0.164 RESID 52 (R): N 119.405 119.405 122.316 -2.911 RESID 52 (R): HA 4.420 4.420 4.666 -0.246 RESID 52 (R): CA 55.765 55.765 55.026 0.739 RESID 52 (R): CB 30.875 30.875 32.044 -1.169 RESID 52 (R): H 8.159 8.159 8.399 -0.240 RESID 53 (S): N 116.328 116.328 117.387 -1.059 RESID 53 (S): HA 4.492 4.492 4.355 0.137 RESID 53 (S): CA 58.142 58.142 59.155 -1.013 RESID 53 (S): CB 63.447 63.447 62.973 0.474 RESID 53 (S): H 8.370 8.370 8.775 -0.405 RESID 54 (K): N 122.099 122.099 115.559 6.540 RESID 54 (K): HA 4.499 4.499 3.962 0.537 RESID 54 (K): CA 55.563 55.563 57.624 -2.061 RESID 54 (K): CB 33.079 33.079 31.323 1.756 RESID 54 (K): H 8.374 8.374 8.564 -0.190 RESID 55 (G): N 109.513 109.513 106.712 2.801 RESID 55 (G): C 172.962 172.962 171.848 1.114 RESID 55 (G): CA 45.894 45.894 45.132 0.762 RESID 55 (G): H 8.592 8.592 7.848 0.744 RESID 56 (I): N 114.180 114.180 116.386 -2.206 RESID 56 (I): HA 5.012 5.012 5.258 -0.245 RESID 56 (I): C 175.172 175.172 173.518 1.654 RESID 56 (I): CA 58.731 58.731 59.046 -0.315 RESID 56 (I): CB 42.162 42.162 41.974 0.188 RESID 56 (I): H 7.618 7.618 7.579 0.039 RESID 57 (A): N 121.556 121.556 124.811 -3.255 RESID 57 (A): HA 5.120 5.120 5.250 -0.130 RESID 57 (A): C 175.094 175.094 175.050 0.044 RESID 57 (A): CA 50.699 50.699 50.816 -0.117 RESID 57 (A): CB 24.170 24.170 23.013 1.157 RESID 57 (A): H 8.308 8.308 7.977 0.331 RESID 58 (Y): N 118.387 118.387 118.346 0.041 RESID 58 (Y): HA 5.481 5.481 5.549 -0.068 RESID 58 (Y): C 175.537 175.537 175.082 0.455 RESID 58 (Y): CA 56.514 56.514 56.290 0.224 RESID 58 (Y): CB 40.607 40.607 41.764 -1.157 RESID 58 (Y): H 8.971 8.971 8.946 0.025 RESID 59 (V): N 122.978 122.978 122.563 0.415 RESID 59 (V): HA 4.376 4.376 4.461 -0.085 RESID 59 (V): C 172.631 172.631 174.669 -2.038 RESID 59 (V): CA 61.217 61.217 61.485 -0.268 RESID 59 (V): CB 33.575 33.575 33.212 0.362 RESID 59 (V): H 8.828 8.828 9.266 -0.438 RESID 60 (E): N 128.557 128.557 128.662 -0.105 RESID 60 (E): HA 4.851 4.851 4.586 0.265 RESID 60 (E): C 176.210 176.210 175.610 0.600 RESID 60 (E): CA 53.842 53.842 54.354 -0.512 RESID 60 (E): CB 33.103 33.103 29.934 3.169 RESID 60 (E): H 8.774 8.774 8.625 0.149 RESID 61 (F): N 126.659 126.659 125.006 1.653 RESID 61 (F): HA 4.916 4.916 4.161 0.755 RESID 61 (F): C 176.011 176.011 176.350 -0.339 RESID 61 (F): CA 58.586 58.586 59.429 -0.843 RESID 61 (F): CB 41.038 41.038 39.745 1.293 RESID 61 (F): H 9.340 9.340 7.980 1.360 RESID 62 (V): N 118.280 118.280 116.356 1.924 RESID 62 (V): HA 3.743 3.743 4.059 -0.316 RESID 62 (V): C 176.097 176.097 175.804 0.293 RESID 62 (V): CA 65.785 65.785 63.788 1.997 RESID 62 (V): CB 32.811 32.811 32.190 0.621 RESID 62 (V): H 8.184 8.184 8.570 -0.386 RESID 63 (D): N 118.269 118.269 119.429 -1.160 RESID 63 (D): HA 5.192 5.192 4.796 0.396 RESID 63 (D): C 176.648 176.648 176.267 0.381 RESID 63 (D): CA 52.639 52.639 52.459 0.180 RESID 63 (D): CB 44.569 44.569 43.559 1.010 RESID 63 (D): H 8.708 8.708 8.051 0.657 RESID 64 (V): N 121.961 121.961 120.689 1.272 RESID 64 (V): HA 3.811 3.811 3.972 -0.161 RESID 64 (V): C 178.439 178.439 177.051 1.388 RESID 64 (V): CA 64.819 64.819 63.804 1.015 RESID 64 (V): CB 32.050 32.050 31.932 0.118 RESID 64 (V): H 8.609 8.609 8.229 0.380 RESID 65 (S): N 115.305 115.305 115.585 -0.280 RESID 65 (S): HA 4.143 4.143 4.126 0.017 RESID 65 (S): C 176.285 176.285 175.422 0.863 RESID 65 (S): CA 60.158 60.158 61.038 -0.879 RESID 65 (S): CB 62.066 62.066 62.748 -0.682 RESID 65 (S): H 8.492 8.492 8.787 -0.295 RESID 66 (S): N 116.053 116.053 115.047 1.006 RESID 66 (S): HA 4.024 4.024 4.015 0.009 RESID 66 (S): C 174.528 174.528 175.680 -1.152 RESID 66 (S): CA 60.749 60.749 59.684 1.065 RESID 66 (S): CB 63.063 63.063 61.905 1.158 RESID 66 (S): H 7.414 7.414 7.748 -0.334 RESID 67 (V): N 119.830 119.830 123.119 -3.289 RESID 67 (V): HA 3.320 3.320 3.562 -0.242 RESID 67 (V): CA 69.038 69.038 68.407 0.631 RESID 67 (V): CB 29.198 29.198 29.647 -0.449 RESID 67 (V): H 7.611 7.611 7.554 0.057 RESID 68 (P): HA 4.265 4.265 4.247 0.018 RESID 68 (P): C 180.457 180.457 178.508 1.949 RESID 68 (P): CA 65.072 65.072 65.475 -0.403 RESID 68 (P): CB 30.738 30.738 31.275 -0.537 RESID 69 (L): N 115.334 115.334 119.729 -4.395 RESID 69 (L): HA 4.099 4.099 3.958 0.141 RESID 69 (L): C 179.450 179.450 177.774 1.676 RESID 69 (L): CA 56.442 56.442 57.184 -0.742 RESID 69 (L): CB 41.122 41.122 41.743 -0.621 RESID 69 (L): H 6.284 6.284 7.110 -0.826 RESID 70 (A): N 122.703 122.703 120.726 1.977 RESID 70 (A): HA 4.175 4.175 4.022 0.153 RESID 70 (A): C 180.611 180.611 180.290 0.321 RESID 70 (A): CA 54.895 54.895 54.757 0.138 RESID 70 (A): CB 19.544 19.544 18.260 1.284 RESID 70 (A): H 8.342 8.342 7.735 0.607 RESID 71 (I): N 118.692 118.692 118.273 0.419 RESID 71 (I): HA 4.265 4.265 3.734 0.531 RESID 71 (I): C 179.971 179.971 177.981 1.990 RESID 71 (I): CA 65.117 65.117 64.682 0.435 RESID 71 (I): CB 38.600 38.600 37.642 0.958 RESID 71 (I): H 8.255 8.255 7.808 0.447 RESID 72 (G): N 106.417 106.417 105.715 0.702 RESID 72 (G): C 174.590 174.590 175.337 -0.747 RESID 72 (G): CA 45.891 45.891 45.898 -0.007 RESID 72 (G): H 7.635 7.635 7.604 0.031 RESID 73 (L): N 120.383 120.383 119.237 1.146 RESID 73 (L): HA 4.411 4.411 4.687 -0.276 RESID 73 (L): C 176.338 176.338 177.618 -1.280 RESID 73 (L): CA 54.949 54.949 53.730 1.219 RESID 73 (L): CB 40.593 40.593 42.095 -1.502 RESID 73 (L): H 7.767 7.767 7.520 0.247 RESID 74 (T): N 115.157 115.157 116.103 -0.946 RESID 74 (T): HA 4.060 4.060 4.117 -0.057 RESID 74 (T): C 175.656 175.656 175.380 0.276 RESID 74 (T): CA 66.177 66.177 64.712 1.465 RESID 74 (T): CB 69.821 69.821 68.761 1.060 RESID 74 (T): H 7.731 7.731 7.556 0.175 RESID 75 (G): N 117.587 117.587 107.294 10.293 RESID 75 (G): CA 44.625 44.625 44.409 0.216 RESID 75 (G): H 9.519 9.519 8.114 1.405 RESID 76 (Q): N 120.027 120.027 119.859 0.168 RESID 76 (Q): HA 4.314 4.314 4.578 -0.264 RESID 76 (Q): C 175.015 175.015 174.339 0.676 RESID 76 (Q): CA 55.819 55.819 54.553 1.266 RESID 76 (Q): CB 28.220 28.220 31.017 -2.797 RESID 76 (Q): H 8.319 8.319 7.948 0.371 RESID 77 (R): N 118.759 118.759 116.825 1.934 RESID 77 (R): HA 4.131 4.131 4.616 -0.485 RESID 77 (R): C 176.209 176.209 175.477 0.732 RESID 77 (R): CA 56.091 56.091 55.348 0.743 RESID 77 (R): CB 31.364 31.364 30.077 1.287 RESID 77 (R): H 8.544 8.544 8.467 0.077 RESID 78 (V): N 123.886 123.886 122.945 0.941 RESID 78 (V): HA 3.835 3.835 3.972 -0.137 RESID 78 (V): C 176.570 176.570 176.031 0.539 RESID 78 (V): CA 61.470 61.470 62.803 -1.333 RESID 78 (V): CB 32.202 32.202 30.867 1.335 RESID 78 (V): H 8.015 8.015 7.718 0.297 RESID 79 (L): N 129.331 129.331 126.471 2.860 RESID 79 (L): HA 3.832 3.832 3.808 0.024 RESID 79 (L): CA 55.773 55.773 55.350 0.423 RESID 79 (L): CB 39.541 39.541 39.444 0.097 RESID 79 (L): H 9.570 9.570 8.923 0.647 RESID 80 (G): N 100.301 100.301 104.291 -3.990 RESID 80 (G): CA 45.229 45.229 44.909 0.320 RESID 80 (G): H 8.316 8.316 7.853 0.463 RESID 81 (V): N 122.763 122.763 121.863 0.900 RESID 81 (V): HA 4.637 4.637 4.391 0.246 RESID 81 (V): CA 59.355 59.355 59.562 -0.207 RESID 81 (V): CB 34.897 34.897 31.925 2.972 RESID 81 (V): H 7.632 7.632 7.843 -0.211 RESID 82 (P): HA 4.332 4.332 4.699 -0.367 RESID 82 (P): C 175.005 175.005 175.866 -0.861 RESID 82 (P): CA 62.503 62.503 62.099 0.404 RESID 82 (P): CB 31.280 31.280 32.921 -1.641 RESID 83 (I): N 126.022 126.022 117.544 8.478 RESID 83 (I): HA 4.626 4.626 4.543 0.083 RESID 83 (I): C 175.679 175.679 174.382 1.297 RESID 83 (I): CA 60.969 60.969 58.501 2.468 RESID 83 (I): CB 40.913 40.913 41.351 -0.438 RESID 83 (I): H 8.391 8.391 8.110 0.281 RESID 84 (I): N 125.284 125.284 120.000 5.284 RESID 84 (I): HA 4.433 4.433 4.512 -0.079 RESID 84 (I): C 174.418 174.418 177.201 -2.783 RESID 84 (I): CA 61.313 61.313 58.758 2.555 RESID 84 (I): CB 39.900 39.900 40.259 -0.359 RESID 84 (I): H 7.842 7.842 8.440 -0.598 RESID 85 (V): N 128.143 128.143 122.473 5.670 RESID 85 (V): HA 3.617 3.617 3.794 -0.177 RESID 85 (V): CA 64.887 64.887 64.048 0.839 RESID 85 (V): CB 34.069 34.069 32.101 1.968 RESID 85 (V): H 8.400 8.400 8.375 0.025 RESID 86 (Q): N 122.965 122.965 119.370 3.595 RESID 86 (Q): HA 4.903 4.903 4.164 0.739 RESID 86 (Q): C 175.590 175.590 176.330 -0.740 RESID 86 (Q): CA 60.756 60.756 57.087 3.669 RESID 86 (Q): CB 34.013 34.013 29.050 4.963 RESID 86 (Q): H 9.242 9.242 7.928 1.314 RESID 87 (A): N 123.174 123.174 120.063 3.111 RESID 87 (A): HA 4.356 4.356 4.169 0.187 RESID 87 (A): C 178.095 178.095 176.238 1.857 RESID 87 (A): CA 52.825 52.825 53.027 -0.202 RESID 87 (A): CB 18.534 18.534 18.352 0.182 RESID 87 (A): H 8.907 8.907 8.020 0.887 RESID 88 (S): N 114.952 114.952 117.400 -2.448 RESID 88 (S): HA 4.294 4.294 4.663 -0.369 RESID 88 (S): C 175.470 175.470 173.488 1.982 RESID 88 (S): CA 59.617 59.617 58.376 1.241 RESID 88 (S): CB 63.409 63.409 63.129 0.280 RESID 88 (S): H 8.343 8.343 8.345 -0.002 RESID 89 (Q): N 121.151 121.151 125.521 -4.370 RESID 89 (Q): HA 4.313 4.313 4.586 -0.273 RESID 89 (Q): C 175.838 175.838 175.113 0.725 RESID 89 (Q): CA 55.286 55.286 53.763 1.523 RESID 89 (Q): CB 29.333 29.333 30.046 -0.713 RESID 89 (Q): H 8.348 8.348 8.071 0.277 RESID 90 (A): N 124.942 124.942 123.245 1.697 RESID 90 (A): HA 4.203 4.203 4.258 -0.055 RESID 90 (A): C 178.381 178.381 177.959 0.422 RESID 90 (A): CA 52.762 52.762 52.276 0.486 RESID 90 (A): CB 19.071 19.071 18.917 0.154 RESID 90 (A): H 8.245 8.245 8.497 -0.252 RESID 91 (E): N 119.604 119.604 125.175 -5.571 RESID 91 (E): HA 4.153 4.153 4.332 -0.179 RESID 91 (E): C 176.986 176.986 175.225 1.761 RESID 91 (E): CA 56.535 56.535 56.044 0.491 RESID 91 (E): CB 30.029 30.029 28.377 1.652 RESID 91 (E): H 8.414 8.414 8.787 -0.373 RESID 92 (K): N 121.284 121.284 120.845 0.439 RESID 92 (K): HA 4.290 4.290 4.576 -0.286 RESID 92 (K): C 176.699 176.699 175.072 1.627 RESID 92 (K): CA 56.042 56.042 55.361 0.681 RESID 92 (K): CB 32.705 32.705 35.520 -2.815 RESID 92 (K): H 8.212 8.212 7.717 0.495 RESID 93 (N): N 119.221 119.221 118.726 0.495 RESID 93 (N): HA 4.700 4.700 4.851 -0.151 RESID 93 (N): C 174.424 174.424 173.972 0.452 RESID 93 (N): CA 53.110 53.110 53.104 0.006 RESID 93 (N): CB 38.726 38.726 40.318 -1.592 RESID 93 (N): H 8.370 8.370 8.458 -0.088 N HA C CA CB H RESID 3 (M): ----- 0.019 0.865 -0.884 -2.018 ----- RESID 4 (N): 1.404 -0.228 0.741 -0.094 -2.288 0.456 RESID 5 (L): -0.451 0.185 1.022 -0.648 0.560 -0.402 RESID 6 (T): -5.465 0.125 ----- -0.258 -2.178 0.208 RESID 7 (P): ----- -0.262 ----- 1.200 -0.001 ----- RESID 8 (E): -2.539 0.010 ----- 0.529 -1.009 0.945 RESID 9 (E): 2.052 -0.013 1.311 -0.969 1.223 -0.668 RESID 10 (R): 3.402 -0.226 2.299 1.041 -0.125 0.759 RESID 11 (D): 1.980 -0.177 2.524 1.048 -0.821 0.991 RESID 12 (A): 0.588 -0.453 0.188 2.605 0.139 0.291 RESID 13 (R): -4.839 0.336 -0.832 -2.571 0.136 -0.306 RESID 14 (T): 3.903 0.744 0.455 -0.313 -0.391 -0.007 RESID 15 (V): -3.817 0.470 -0.706 -2.189 0.537 0.445 RESID 16 (F): -5.765 0.216 -1.189 -0.326 2.614 0.535 RESID 17 (C): -7.373 1.042 -0.578 -2.033 3.076 -0.254 RESID 18 (M): -4.471 0.658 -1.561 -2.081 -0.207 0.629 RESID 19 (Q): -3.007 -0.667 -0.720 2.631 -1.547 0.448 RESID 20 (L): -4.296 0.046 0.901 -2.223 0.662 0.407 RESID 21 (A): 2.327 -0.172 0.347 -0.284 -0.589 1.167 RESID 22 (A): 1.213 -0.013 1.662 0.462 -0.079 0.019 RESID 23 (R): -7.290 -0.129 0.731 0.354 -0.850 0.101 RESID 24 (I): 0.033 -0.191 -3.115 -0.825 -0.142 -0.256 RESID 25 (R): -2.548 0.256 ----- -0.971 0.655 0.229 RESID 26 (P): ----- -0.167 ----- 1.069 -0.472 ----- RESID 27 (R): -4.057 -0.040 1.055 -0.737 -0.398 0.019 RESID 28 (D): -3.159 0.069 1.894 0.266 1.329 -0.118 RESID 29 (L): 0.208 0.339 -0.042 -0.427 0.683 -0.299 RESID 30 (E): 2.932 -0.222 0.839 1.438 0.600 1.062 RESID 31 (E): -1.802 0.084 1.175 -0.037 0.046 0.241 RESID 32 (F): 1.380 0.233 -0.412 0.729 1.153 0.038 RESID 33 (F): -3.833 -0.145 -0.458 4.020 0.561 1.118 RESID 34 (S): 0.421 0.561 -0.727 1.098 0.282 0.140 RESID 35 (T): -4.528 -0.062 0.924 -0.950 -0.446 -0.837 RESID 36 (V): -2.253 0.059 0.994 -0.974 -1.025 -0.123 RESID 37 (G): -1.100 ----- ----- -0.367 ----- -0.017 RESID 38 (K): -2.053 0.021 ----- 0.381 0.656 -0.233 RESID 39 (V): 8.078 0.170 ----- -0.202 0.913 1.474 RESID 40 (R): 0.952 0.104 -0.717 -1.226 0.432 1.073 RESID 41 (D): 2.654 0.058 0.109 0.399 0.750 0.033 RESID 42 (V): 4.213 0.191 -0.405 -0.145 -0.155 -0.422 RESID 43 (R): 0.294 0.007 0.593 -0.337 1.213 -0.043 RESID 44 (M): -1.813 0.194 0.533 -1.595 -1.606 0.041 RESID 45 (I): -4.615 0.236 -0.208 -0.865 1.988 -0.571 RESID 46 (S): -2.737 0.169 -0.149 -1.370 2.163 0.242 RESID 47 (D): -0.083 0.019 1.783 0.018 0.808 0.431 RESID 48 (R): 6.407 0.254 2.015 0.116 0.856 0.787 RESID 49 (N): -3.164 -0.018 1.330 -0.452 0.880 -0.085 RESID 50 (S): -3.625 -0.184 2.080 -0.466 -1.102 0.035 RESID 51 (R): -2.595 -0.285 2.683 0.972 -1.569 0.164 RESID 52 (R): -2.911 -0.246 ----- 0.739 -1.169 -0.240 RESID 53 (S): -1.059 0.137 ----- -1.013 0.474 -0.405 RESID 54 (K): 6.540 0.537 ----- -2.061 1.756 -0.190 RESID 55 (G): 2.801 ----- 1.114 0.762 ----- 0.744 RESID 56 (I): -2.206 -0.245 1.654 -0.315 0.188 0.039 RESID 57 (A): -3.255 -0.130 0.044 -0.117 1.157 0.331 RESID 58 (Y): 0.041 -0.068 0.455 0.224 -1.157 0.025 RESID 59 (V): 0.415 -0.085 -2.038 -0.268 0.362 -0.438 RESID 60 (E): -0.105 0.265 0.600 -0.512 3.169 0.149 RESID 61 (F): 1.653 0.755 -0.339 -0.843 1.293 1.360 RESID 62 (V): 1.924 -0.316 0.293 1.997 0.621 -0.386 RESID 63 (D): -1.160 0.396 0.381 0.180 1.010 0.657 RESID 64 (V): 1.272 -0.161 1.388 1.015 0.118 0.380 RESID 65 (S): -0.280 0.017 0.863 -0.879 -0.682 -0.295 RESID 66 (S): 1.006 0.009 -1.152 1.065 1.158 -0.334 RESID 67 (V): -3.289 -0.242 ----- 0.631 -0.449 0.057 RESID 68 (P): ----- 0.018 1.949 -0.403 -0.537 ----- RESID 69 (L): -4.395 0.141 1.676 -0.742 -0.621 -0.826 RESID 70 (A): 1.977 0.153 0.321 0.138 1.284 0.607 RESID 71 (I): 0.419 0.531 1.990 0.435 0.958 0.447 RESID 72 (G): 0.702 ----- -0.747 -0.007 ----- 0.031 RESID 73 (L): 1.146 -0.276 -1.280 1.219 -1.502 0.247 RESID 74 (T): -0.946 -0.057 0.276 1.465 1.060 0.175 RESID 75 (G): 10.293 ----- ----- 0.216 ----- 1.405 RESID 76 (Q): 0.168 -0.264 0.676 1.266 -2.797 0.371 RESID 77 (R): 1.934 -0.485 0.732 0.743 1.287 0.077 RESID 78 (V): 0.941 -0.137 0.539 -1.333 1.335 0.297 RESID 79 (L): 2.860 0.024 ----- 0.423 0.097 0.647 RESID 80 (G): -3.990 ----- ----- 0.320 ----- 0.463 RESID 81 (V): 0.900 0.246 ----- -0.207 2.972 -0.211 RESID 82 (P): ----- -0.367 -0.861 0.404 -1.641 ----- RESID 83 (I): 8.478 0.083 1.297 2.468 -0.438 0.281 RESID 84 (I): 5.284 -0.079 -2.783 2.555 -0.359 -0.598 RESID 85 (V): 5.670 -0.177 ----- 0.839 1.968 0.025 RESID 86 (Q): 3.595 0.739 -0.740 3.669 4.963 1.314 RESID 87 (A): 3.111 0.187 1.857 -0.202 0.182 0.887 RESID 88 (S): -2.448 -0.369 1.982 1.241 0.280 -0.002 RESID 89 (Q): -4.370 -0.273 0.725 1.523 -0.713 0.277 RESID 90 (A): 1.697 -0.055 0.422 0.486 0.154 -0.252 RESID 91 (E): -5.571 -0.179 1.761 0.491 1.652 -0.373 RESID 92 (K): 0.439 -0.286 1.627 0.681 -2.815 0.495 RESID 93 (N): 0.495 -0.151 0.452 0.006 -1.592 -0.088 DATA CS_STAT_INFO N RMS: 3.521 ppm Count: 86 Average Difference: 0.222 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 87 Average Difference: -0.035 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 75 Average Difference: -0.469 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 92 Average Difference: -0.118 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 87 Average Difference: -0.231 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 86 Average Difference: -0.198 +/- 0.516 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): HA 4.693 4.693 4.572 0.121 RESID 2 (H): C 175.244 175.244 174.798 0.446 RESID 2 (H): CA 55.849 55.849 57.013 -1.164 RESID 2 (H): CB 30.165 30.165 30.010 0.155 RESID 3 (M): HA 4.464 4.464 4.542 -0.078 RESID 3 (M): C 175.896 175.896 175.729 0.167 RESID 3 (M): CA 55.188 55.188 55.484 -0.296 RESID 3 (M): CB 32.736 32.736 34.019 -1.283 RESID 4 (N): N 120.610 120.610 120.392 0.218 RESID 4 (N): HA 4.752 4.752 4.769 -0.017 RESID 4 (N): C 175.033 175.033 174.459 0.574 RESID 4 (N): CA 52.728 52.728 52.594 0.134 RESID 4 (N): CB 38.604 38.604 39.846 -1.242 RESID 4 (N): H 8.564 8.564 8.238 0.326 RESID 5 (L): N 122.314 122.314 125.369 -3.055 RESID 5 (L): HA 4.610 4.610 4.266 0.344 RESID 5 (L): C 178.178 178.178 177.313 0.865 RESID 5 (L): CA 54.305 54.305 54.874 -0.569 RESID 5 (L): CB 43.343 43.343 41.043 2.300 RESID 5 (L): H 8.046 8.046 8.417 -0.371 RESID 6 (T): N 115.483 115.483 118.758 -3.275 RESID 6 (T): HA 4.626 4.626 4.634 -0.008 RESID 6 (T): CA 60.039 60.039 59.987 0.052 RESID 6 (T): CB 68.119 68.119 68.687 -0.568 RESID 6 (T): H 8.948 8.948 8.128 0.820 RESID 7 (P): HA 4.143 4.143 4.252 -0.109 RESID 7 (P): CA 65.573 65.573 65.641 -0.068 RESID 7 (P): CB 31.640 31.640 31.877 -0.237 RESID 8 (E): N 116.691 116.691 117.231 -0.540 RESID 8 (E): HA 4.111 4.111 4.080 0.031 RESID 8 (E): CA 59.572 59.572 58.929 0.642 RESID 8 (E): CB 28.889 28.889 29.029 -0.140 RESID 8 (E): H 8.753 8.753 8.674 0.079 RESID 9 (E): N 121.235 121.235 120.027 1.208 RESID 9 (E): HA 4.041 4.041 4.010 0.031 RESID 9 (E): C 180.194 180.194 179.100 1.094 RESID 9 (E): CA 58.527 58.527 59.336 -0.809 RESID 9 (E): CB 30.566 30.566 29.330 1.236 RESID 9 (E): H 7.823 7.823 7.945 -0.122 RESID 10 (R): N 120.373 120.373 118.676 1.697 RESID 10 (R): HA 3.887 3.887 4.052 -0.165 RESID 10 (R): C 180.714 180.714 177.510 3.204 RESID 10 (R): CA 59.785 59.785 58.795 0.990 RESID 10 (R): CB 29.871 29.871 30.202 -0.331 RESID 10 (R): H 8.363 8.363 7.524 0.839 RESID 11 (D): N 123.103 123.103 117.361 5.742 RESID 11 (D): HA 4.314 4.314 4.647 -0.333 RESID 11 (D): C 179.081 179.081 176.703 2.378 RESID 11 (D): CA 57.683 57.683 55.245 2.438 RESID 11 (D): CB 40.022 40.022 41.280 -1.258 RESID 11 (D): H 8.709 8.709 7.553 1.156 RESID 12 (A): N 119.926 119.926 121.577 -1.651 RESID 12 (A): HA 4.243 4.243 4.173 0.070 RESID 12 (A): C 177.593 177.593 177.881 -0.288 RESID 12 (A): CA 53.808 53.808 53.218 0.590 RESID 12 (A): CB 18.341 18.341 19.821 -1.480 RESID 12 (A): H 7.615 7.615 7.529 0.086 RESID 13 (R): N 113.504 113.504 116.363 -2.859 RESID 13 (R): HA 4.427 4.427 4.049 0.378 RESID 13 (R): C 174.905 174.905 174.829 0.076 RESID 13 (R): CA 55.588 55.588 56.402 -0.814 RESID 13 (R): CB 30.789 30.789 27.948 2.841 RESID 13 (R): H 7.204 7.204 8.047 -0.843 RESID 14 (T): N 117.103 117.103 112.811 4.292 RESID 14 (T): HA 5.589 5.589 5.267 0.322 RESID 14 (T): C 174.610 174.610 174.642 -0.032 RESID 14 (T): CA 61.993 61.993 61.556 0.437 RESID 14 (T): CB 70.185 70.185 70.715 -0.530 RESID 14 (T): H 7.685 7.685 7.776 -0.091 RESID 15 (V): N 117.127 117.127 119.685 -2.558 RESID 15 (V): HA 5.080 5.080 4.575 0.505 RESID 15 (V): C 173.786 173.786 174.026 -0.240 RESID 15 (V): CA 58.585 58.585 60.030 -1.445 RESID 15 (V): CB 33.823 33.823 34.443 -0.620 RESID 15 (V): H 9.154 9.154 9.022 0.132 RESID 16 (F): N 122.697 122.697 127.635 -4.938 RESID 16 (F): HA 5.183 5.183 4.984 0.199 RESID 16 (F): C 174.520 174.520 175.408 -0.888 RESID 16 (F): CA 54.981 54.981 54.445 0.536 RESID 16 (F): CB 42.266 42.266 38.451 3.815 RESID 16 (F): H 9.359 9.359 8.633 0.726 RESID 17 (C): N 122.356 122.356 128.540 -6.184 RESID 17 (C): HA 5.567 5.567 4.303 1.264 RESID 17 (C): C 173.018 173.018 173.233 -0.215 RESID 17 (C): CA 55.708 55.708 58.655 -2.947 RESID 17 (C): CB 30.776 30.776 28.702 2.074 RESID 17 (C): H 8.931 8.931 8.938 -0.007 RESID 18 (M): N 117.884 117.884 123.986 -6.102 RESID 18 (M): HA 4.846 4.846 4.587 0.259 RESID 18 (M): C 173.706 173.706 174.613 -0.907 RESID 18 (M): CA 53.623 53.623 55.078 -1.455 RESID 18 (M): CB 31.772 31.772 32.416 -0.644 RESID 18 (M): H 8.818 8.818 8.736 0.082 RESID 19 (Q): N 115.022 115.022 119.491 -4.469 RESID 19 (Q): HA 3.698 3.698 4.439 -0.741 RESID 19 (Q): C 173.403 173.403 173.661 -0.258 RESID 19 (Q): CA 57.009 57.009 54.782 2.227 RESID 19 (Q): CB 27.922 27.922 30.324 -2.402 RESID 19 (Q): H 8.463 8.463 8.208 0.255 RESID 20 (L): N 116.032 116.032 120.577 -4.545 RESID 20 (L): HA 4.254 4.254 4.467 -0.213 RESID 20 (L): C 177.827 177.827 176.210 1.617 RESID 20 (L): CA 52.595 52.595 54.458 -1.863 RESID 20 (L): CB 43.258 43.258 42.618 0.640 RESID 20 (L): H 7.685 7.685 7.422 0.263 RESID 21 (A): N 125.644 125.644 121.946 3.698 RESID 21 (A): HA 4.145 4.145 4.492 -0.347 RESID 21 (A): C 178.868 178.868 177.712 1.156 RESID 21 (A): CA 51.661 51.661 51.272 0.390 RESID 21 (A): CB 19.354 19.354 20.811 -1.457 RESID 21 (A): H 9.473 9.473 8.323 1.150 RESID 22 (A): N 124.495 124.495 123.655 0.840 RESID 22 (A): HA 4.109 4.109 4.253 -0.144 RESID 22 (A): C 179.705 179.705 177.520 2.185 RESID 22 (A): CA 54.560 54.560 53.013 1.547 RESID 22 (A): CB 18.358 18.358 18.151 0.207 RESID 22 (A): H 8.583 8.583 8.649 -0.066 RESID 23 (R): N 111.716 111.716 116.171 -4.455 RESID 23 (R): HA 4.368 4.368 4.428 -0.060 RESID 23 (R): C 176.243 176.243 175.921 0.322 RESID 23 (R): CA 55.136 55.136 55.042 0.094 RESID 23 (R): CB 29.161 29.161 30.265 -1.104 RESID 23 (R): H 7.905 7.905 7.608 0.297 RESID 24 (I): N 121.734 121.734 122.072 -0.338 RESID 24 (I): HA 3.892 3.892 4.054 -0.162 RESID 24 (I): C 173.297 173.297 175.372 -2.075 RESID 24 (I): CA 61.336 61.336 60.477 0.859 RESID 24 (I): CB 38.751 38.751 39.231 -0.480 RESID 24 (I): H 7.270 7.270 7.798 -0.528 RESID 25 (R): N 125.810 125.810 126.123 -0.313 RESID 25 (R): HA 4.955 4.955 4.737 0.218 RESID 25 (R): CA 52.417 52.417 53.296 -0.879 RESID 25 (R): CB 30.964 30.964 31.681 -0.717 RESID 25 (R): H 8.994 8.994 8.266 0.728 RESID 26 (P): HA 4.060 4.060 4.285 -0.225 RESID 26 (P): CA 66.672 66.672 65.590 1.082 RESID 26 (P): CB 31.460 31.460 32.099 -0.639 RESID 27 (R): N 114.118 114.118 118.115 -3.997 RESID 27 (R): HA 4.240 4.240 4.323 -0.083 RESID 27 (R): C 178.376 178.376 177.776 0.600 RESID 27 (R): CA 58.115 58.115 59.495 -1.380 RESID 27 (R): CB 29.541 29.541 29.823 -0.282 RESID 27 (R): H 8.362 8.362 8.528 -0.166 RESID 28 (D): N 116.954 116.954 119.459 -2.505 RESID 28 (D): HA 4.461 4.461 4.432 0.029 RESID 28 (D): C 180.328 180.328 178.065 2.263 RESID 28 (D): CA 57.527 57.527 57.267 0.260 RESID 28 (D): CB 41.564 41.564 40.280 1.284 RESID 28 (D): H 7.688 7.688 7.891 -0.203 RESID 29 (L): N 117.931 117.931 117.543 0.388 RESID 29 (L): HA 4.317 4.317 4.445 -0.128 RESID 29 (L): C 178.541 178.541 178.616 -0.075 RESID 29 (L): CA 56.849 56.849 56.233 0.616 RESID 29 (L): CB 41.772 41.772 41.578 0.194 RESID 29 (L): H 7.173 7.173 7.702 -0.529 RESID 30 (E): N 121.321 121.321 119.741 1.580 RESID 30 (E): HA 3.788 3.788 4.216 -0.428 RESID 30 (E): C 179.497 179.497 178.467 1.030 RESID 30 (E): CA 60.299 60.299 59.473 0.826 RESID 30 (E): CB 29.672 29.672 29.525 0.147 RESID 30 (E): H 8.632 8.632 7.678 0.954 RESID 31 (E): N 118.162 118.162 118.389 -0.227 RESID 31 (E): HA 4.067 4.067 4.214 -0.147 RESID 31 (E): C 179.635 179.635 178.783 0.852 RESID 31 (E): CA 59.357 59.357 58.059 1.298 RESID 31 (E): CB 29.496 29.496 29.569 -0.073 RESID 31 (E): H 8.405 8.405 8.509 -0.104 RESID 32 (F): N 120.127 120.127 121.512 -1.385 RESID 32 (F): HA 4.353 4.353 4.043 0.310 RESID 32 (F): C 177.183 177.183 176.272 0.911 RESID 32 (F): CA 60.941 60.941 59.961 0.980 RESID 32 (F): CB 39.922 39.922 38.387 1.535 RESID 32 (F): H 7.767 7.767 7.859 -0.092 RESID 33 (F): N 112.879 112.879 114.742 -1.863 RESID 33 (F): HA 4.251 4.251 4.477 -0.226 RESID 33 (F): C 177.304 177.304 177.389 -0.085 RESID 33 (F): CA 61.179 61.179 57.649 3.530 RESID 33 (F): CB 38.580 38.580 38.414 0.166 RESID 33 (F): H 8.489 8.489 7.476 1.013 RESID 34 (S): N 115.870 115.870 116.291 -0.421 RESID 34 (S): HA 5.119 5.119 4.528 0.591 RESID 34 (S): C 175.464 175.464 176.190 -0.726 RESID 34 (S): CA 61.268 61.268 60.689 0.579 RESID 34 (S): CB 62.915 62.915 63.076 -0.161 RESID 34 (S): H 7.997 7.997 7.743 0.254 RESID 35 (T): N 110.934 110.934 115.673 -4.739 RESID 35 (T): HA 4.147 4.147 4.288 -0.141 RESID 35 (T): C 176.410 176.410 175.352 1.058 RESID 35 (T): CA 63.756 63.756 64.480 -0.724 RESID 35 (T): CB 68.802 68.802 68.969 -0.167 RESID 35 (T): H 7.188 7.188 8.046 -0.858 RESID 36 (V): N 111.644 111.644 114.393 -2.749 RESID 36 (V): HA 4.623 4.623 4.624 -0.001 RESID 36 (V): C 176.046 176.046 175.690 0.356 RESID 36 (V): CA 60.472 60.472 61.482 -1.010 RESID 36 (V): CB 32.425 32.425 34.018 -1.593 RESID 36 (V): H 7.665 7.665 7.926 -0.261 RESID 37 (G): N 109.343 109.343 110.399 -1.056 RESID 37 (G): CA 45.269 45.269 45.758 -0.488 RESID 37 (G): H 7.640 7.640 7.707 -0.067 RESID 38 (K): N 117.953 117.953 118.705 -0.752 RESID 38 (K): HA 4.539 4.539 4.631 -0.092 RESID 38 (K): CA 55.724 55.724 54.530 1.194 RESID 38 (K): CB 32.875 32.875 35.730 -2.855 RESID 38 (K): H 8.246 8.246 7.883 0.363 RESID 39 (V): N 128.639 128.639 121.067 7.572 RESID 39 (V): HA 3.685 3.685 3.597 0.088 RESID 39 (V): CA 62.816 62.816 62.127 0.689 RESID 39 (V): CB 32.992 32.992 33.172 -0.180 RESID 39 (V): H 9.126 9.126 8.318 0.808 RESID 40 (R): N 129.292 129.292 127.901 1.391 RESID 40 (R): HA 4.279 4.279 4.237 0.042 RESID 40 (R): C 175.643 175.643 176.344 -0.701 RESID 40 (R): CA 56.334 56.334 57.390 -1.056 RESID 40 (R): CB 31.660 31.660 31.283 0.377 RESID 40 (R): H 9.573 9.573 8.798 0.775 RESID 41 (D): N 116.255 116.255 118.195 -1.940 RESID 41 (D): HA 4.840 4.840 4.975 -0.135 RESID 41 (D): C 173.674 173.674 174.271 -0.597 RESID 41 (D): CA 53.705 53.705 53.482 0.223 RESID 41 (D): CB 44.903 44.903 44.975 -0.072 RESID 41 (D): H 7.762 7.762 8.126 -0.364 RESID 42 (V): N 122.442 122.442 121.053 1.389 RESID 42 (V): HA 4.635 4.635 4.281 0.354 RESID 42 (V): C 174.714 174.714 175.194 -0.480 RESID 42 (V): CA 61.274 61.274 62.031 -0.757 RESID 42 (V): CB 34.832 34.832 32.770 2.062 RESID 42 (V): H 7.939 7.939 8.443 -0.504 RESID 43 (R): N 126.687 126.687 129.959 -3.272 RESID 43 (R): HA 4.765 4.765 4.764 0.001 RESID 43 (R): C 175.278 175.278 174.124 1.154 RESID 43 (R): CA 54.378 54.378 56.126 -1.748 RESID 43 (R): CB 32.434 32.434 32.651 -0.217 RESID 43 (R): H 9.171 9.171 8.589 0.582 RESID 44 (M): N 123.092 123.092 121.176 1.916 RESID 44 (M): HA 4.906 4.906 4.859 0.047 RESID 44 (M): C 176.360 176.360 174.964 1.396 RESID 44 (M): CA 53.152 53.152 54.793 -1.641 RESID 44 (M): CB 32.940 32.940 36.527 -3.587 RESID 44 (M): H 8.939 8.939 8.451 0.488 RESID 45 (I): N 124.146 124.146 120.386 3.760 RESID 45 (I): HA 4.460 4.460 4.501 -0.041 RESID 45 (I): C 175.961 175.961 175.043 0.918 RESID 45 (I): CA 59.947 59.947 61.327 -1.380 RESID 45 (I): CB 38.193 38.193 37.826 0.367 RESID 45 (I): H 8.319 8.319 8.698 -0.379 RESID 46 (S): N 121.541 121.541 117.874 3.667 RESID 46 (S): HA 4.709 4.709 4.893 -0.184 RESID 46 (S): C 174.061 174.061 173.641 0.420 RESID 46 (S): CA 57.381 57.381 58.082 -0.701 RESID 46 (S): CB 64.273 64.273 63.920 0.353 RESID 46 (S): H 8.653 8.653 8.558 0.095 RESID 47 (D): N 123.132 123.132 120.910 2.222 RESID 47 (D): HA 4.658 4.658 4.838 -0.180 RESID 47 (D): C 177.203 177.203 175.445 1.758 RESID 47 (D): CA 53.662 53.662 53.881 -0.219 RESID 47 (D): CB 41.920 41.920 42.709 -0.789 RESID 47 (D): H 8.598 8.598 7.906 0.692 RESID 48 (R): N 122.881 122.881 122.865 0.016 RESID 48 (R): HA 4.207 4.207 4.553 -0.346 RESID 48 (R): C 177.090 177.090 175.583 1.507 RESID 48 (R): CA 57.206 57.206 56.745 0.461 RESID 48 (R): CB 29.775 29.775 31.891 -2.116 RESID 48 (R): H 8.648 8.648 8.848 -0.200 RESID 49 (N): N 117.245 117.245 114.978 2.267 RESID 49 (N): HA 4.746 4.746 4.720 0.026 RESID 49 (N): C 175.822 175.822 174.146 1.676 RESID 49 (N): CA 53.592 53.592 53.255 0.337 RESID 49 (N): CB 38.910 38.910 38.576 0.334 RESID 49 (N): H 8.502 8.502 8.168 0.334 RESID 50 (S): N 114.891 114.891 115.438 -0.547 RESID 50 (S): HA 4.429 4.429 4.619 -0.190 RESID 50 (S): C 175.339 175.339 173.018 2.321 RESID 50 (S): CA 58.396 58.396 57.602 0.794 RESID 50 (S): CB 63.681 63.681 64.903 -1.222 RESID 50 (S): H 8.158 8.158 7.688 0.470 RESID 51 (R): N 120.957 120.957 121.534 -0.577 RESID 51 (R): HA 4.289 4.289 4.617 -0.328 RESID 51 (R): C 176.845 176.845 175.567 1.278 RESID 51 (R): CA 56.672 56.672 55.938 0.734 RESID 51 (R): CB 29.620 29.620 30.262 -0.642 RESID 51 (R): H 8.451 8.451 8.623 -0.172 RESID 52 (R): N 119.405 119.405 121.820 -2.415 RESID 52 (R): HA 4.420 4.420 4.611 -0.191 RESID 52 (R): CA 55.765 55.765 54.784 0.981 RESID 52 (R): CB 30.875 30.875 33.027 -2.152 RESID 52 (R): H 8.159 8.159 8.504 -0.345 RESID 53 (S): N 116.328 116.328 118.328 -2.000 RESID 53 (S): HA 4.492 4.492 4.408 0.084 RESID 53 (S): CA 58.142 58.142 58.993 -0.851 RESID 53 (S): CB 63.447 63.447 62.164 1.283 RESID 53 (S): H 8.370 8.370 8.633 -0.263 RESID 54 (K): N 122.099 122.099 120.995 1.104 RESID 54 (K): HA 4.499 4.499 4.561 -0.062 RESID 54 (K): CA 55.563 55.563 56.732 -1.169 RESID 54 (K): CB 33.079 33.079 32.855 0.224 RESID 54 (K): H 8.374 8.374 8.030 0.344 RESID 55 (G): N 109.513 109.513 110.141 -0.628 RESID 55 (G): C 172.962 172.962 172.698 0.264 RESID 55 (G): CA 45.894 45.894 44.661 1.233 RESID 55 (G): H 8.592 8.592 8.419 0.173 RESID 56 (I): N 114.180 114.180 117.616 -3.436 RESID 56 (I): HA 5.012 5.012 5.357 -0.345 RESID 56 (I): C 175.172 175.172 173.486 1.686 RESID 56 (I): CA 58.731 58.731 59.926 -1.195 RESID 56 (I): CB 42.162 42.162 42.096 0.066 RESID 56 (I): H 7.618 7.618 7.588 0.030 RESID 57 (A): N 121.556 121.556 125.523 -3.967 RESID 57 (A): HA 5.120 5.120 4.980 0.140 RESID 57 (A): C 175.094 175.094 174.888 0.206 RESID 57 (A): CA 50.699 50.699 51.517 -0.818 RESID 57 (A): CB 24.170 24.170 23.144 1.026 RESID 57 (A): H 8.308 8.308 8.639 -0.331 RESID 58 (Y): N 118.387 118.387 119.710 -1.323 RESID 58 (Y): HA 5.481 5.481 5.376 0.105 RESID 58 (Y): C 175.537 175.537 175.477 0.060 RESID 58 (Y): CA 56.514 56.514 56.872 -0.358 RESID 58 (Y): CB 40.607 40.607 40.265 0.342 RESID 58 (Y): H 8.971 8.971 8.983 -0.012 RESID 59 (V): N 122.978 122.978 124.951 -1.973 RESID 59 (V): HA 4.376 4.376 4.210 0.166 RESID 59 (V): C 172.631 172.631 175.785 -3.154 RESID 59 (V): CA 61.217 61.217 61.696 -0.479 RESID 59 (V): CB 33.575 33.575 31.753 1.822 RESID 59 (V): H 8.828 8.828 9.258 -0.430 RESID 60 (E): N 128.557 128.557 128.454 0.103 RESID 60 (E): HA 4.851 4.851 4.539 0.312 RESID 60 (E): C 176.210 176.210 175.221 0.989 RESID 60 (E): CA 53.842 53.842 55.406 -1.564 RESID 60 (E): CB 33.103 33.103 30.717 2.386 RESID 60 (E): H 8.774 8.774 8.815 -0.041 RESID 61 (F): N 126.659 126.659 124.470 2.189 RESID 61 (F): HA 4.916 4.916 4.530 0.386 RESID 61 (F): C 176.011 176.011 175.584 0.427 RESID 61 (F): CA 58.586 58.586 58.133 0.453 RESID 61 (F): CB 41.038 41.038 42.110 -1.072 RESID 61 (F): H 9.340 9.340 8.765 0.575 RESID 62 (V): N 118.280 118.280 116.304 1.976 RESID 62 (V): HA 3.743 3.743 4.003 -0.260 RESID 62 (V): C 176.097 176.097 175.443 0.654 RESID 62 (V): CA 65.785 65.785 63.878 1.907 RESID 62 (V): CB 32.811 32.811 32.247 0.564 RESID 62 (V): H 8.184 8.184 7.430 0.754 RESID 63 (D): N 118.269 118.269 118.302 -0.033 RESID 63 (D): HA 5.192 5.192 4.820 0.372 RESID 63 (D): C 176.648 176.648 176.788 -0.140 RESID 63 (D): CA 52.639 52.639 53.067 -0.428 RESID 63 (D): CB 44.569 44.569 43.978 0.591 RESID 63 (D): H 8.708 8.708 7.857 0.851 RESID 64 (V): N 121.961 121.961 123.453 -1.492 RESID 64 (V): HA 3.811 3.811 3.841 -0.030 RESID 64 (V): C 178.439 178.439 176.993 1.446 RESID 64 (V): CA 64.819 64.819 64.406 0.413 RESID 64 (V): CB 32.050 32.050 32.307 -0.257 RESID 64 (V): H 8.609 8.609 8.786 -0.177 RESID 65 (S): N 115.305 115.305 115.170 0.135 RESID 65 (S): HA 4.143 4.143 4.159 -0.016 RESID 65 (S): C 176.285 176.285 175.911 0.374 RESID 65 (S): CA 60.158 60.158 61.347 -1.189 RESID 65 (S): CB 62.066 62.066 62.893 -0.827 RESID 65 (S): H 8.492 8.492 9.029 -0.537 RESID 66 (S): N 116.053 116.053 116.445 -0.392 RESID 66 (S): HA 4.024 4.024 4.201 -0.177 RESID 66 (S): C 174.528 174.528 175.930 -1.402 RESID 66 (S): CA 60.749 60.749 60.124 0.625 RESID 66 (S): CB 63.063 63.063 62.792 0.271 RESID 66 (S): H 7.414 7.414 7.482 -0.068 RESID 67 (V): N 119.830 119.830 123.820 -3.990 RESID 67 (V): HA 3.320 3.320 3.675 -0.355 RESID 67 (V): CA 69.038 69.038 67.530 1.508 RESID 67 (V): CB 29.198 29.198 29.068 0.130 RESID 67 (V): H 7.611 7.611 8.072 -0.461 RESID 68 (P): HA 4.265 4.265 4.225 0.040 RESID 68 (P): C 180.457 180.457 179.079 1.378 RESID 68 (P): CA 65.072 65.072 65.717 -0.645 RESID 68 (P): CB 30.738 30.738 31.311 -0.573 RESID 69 (L): N 115.334 115.334 119.443 -4.109 RESID 69 (L): HA 4.099 4.099 4.034 0.065 RESID 69 (L): C 179.450 179.450 178.826 0.624 RESID 69 (L): CA 56.442 56.442 57.170 -0.728 RESID 69 (L): CB 41.122 41.122 41.836 -0.714 RESID 69 (L): H 6.284 6.284 7.053 -0.769 RESID 70 (A): N 122.703 122.703 122.107 0.596 RESID 70 (A): HA 4.175 4.175 4.023 0.152 RESID 70 (A): C 180.611 180.611 179.946 0.665 RESID 70 (A): CA 54.895 54.895 54.926 -0.031 RESID 70 (A): CB 19.544 19.544 17.836 1.708 RESID 70 (A): H 8.342 8.342 8.240 0.102 RESID 71 (I): N 118.692 118.692 118.386 0.306 RESID 71 (I): HA 4.265 4.265 3.705 0.560 RESID 71 (I): C 179.971 179.971 178.557 1.414 RESID 71 (I): CA 65.117 65.117 64.796 0.321 RESID 71 (I): CB 38.600 38.600 37.558 1.042 RESID 71 (I): H 8.255 8.255 7.703 0.552 RESID 72 (G): N 106.417 106.417 106.799 -0.382 RESID 72 (G): C 174.590 174.590 175.453 -0.863 RESID 72 (G): CA 45.891 45.891 46.847 -0.956 RESID 72 (G): H 7.635 7.635 7.897 -0.262 RESID 73 (L): N 120.383 120.383 119.749 0.634 RESID 73 (L): HA 4.411 4.411 4.554 -0.143 RESID 73 (L): C 176.338 176.338 177.877 -1.539 RESID 73 (L): CA 54.949 54.949 54.168 0.781 RESID 73 (L): CB 40.593 40.593 41.624 -1.031 RESID 73 (L): H 7.767 7.767 7.755 0.012 RESID 74 (T): N 115.157 115.157 116.825 -1.668 RESID 74 (T): HA 4.060 4.060 4.203 -0.143 RESID 74 (T): C 175.656 175.656 176.266 -0.610 RESID 74 (T): CA 66.177 66.177 66.816 -0.639 RESID 74 (T): CB 69.821 69.821 68.616 1.205 RESID 74 (T): H 7.731 7.731 7.668 0.063 RESID 75 (G): N 117.587 117.587 107.553 10.034 RESID 75 (G): CA 44.625 44.625 44.588 0.037 RESID 75 (G): H 9.519 9.519 7.682 1.837 RESID 76 (Q): N 120.027 120.027 118.884 1.143 RESID 76 (Q): HA 4.314 4.314 4.644 -0.330 RESID 76 (Q): C 175.015 175.015 173.608 1.407 RESID 76 (Q): CA 55.819 55.819 53.961 1.859 RESID 76 (Q): CB 28.220 28.220 32.299 -4.079 RESID 76 (Q): H 8.319 8.319 7.801 0.518 RESID 77 (R): N 118.759 118.759 119.322 -0.563 RESID 77 (R): HA 4.131 4.131 4.609 -0.478 RESID 77 (R): C 176.209 176.209 174.994 1.215 RESID 77 (R): CA 56.091 56.091 54.883 1.208 RESID 77 (R): CB 31.364 31.364 32.027 -0.663 RESID 77 (R): H 8.544 8.544 8.565 -0.021 RESID 78 (V): N 123.886 123.886 125.883 -1.997 RESID 78 (V): HA 3.835 3.835 3.817 0.018 RESID 78 (V): C 176.570 176.570 175.951 0.619 RESID 78 (V): CA 61.470 61.470 61.924 -0.454 RESID 78 (V): CB 32.202 32.202 30.179 2.023 RESID 78 (V): H 8.015 8.015 8.316 -0.301 RESID 79 (L): N 129.331 129.331 129.179 0.152 RESID 79 (L): HA 3.832 3.832 3.918 -0.086 RESID 79 (L): CA 55.773 55.773 55.338 0.435 RESID 79 (L): CB 39.541 39.541 39.269 0.272 RESID 79 (L): H 9.570 9.570 8.630 0.940 RESID 80 (G): N 100.301 100.301 103.972 -3.671 RESID 80 (G): CA 45.229 45.229 44.801 0.428 RESID 80 (G): H 8.316 8.316 8.117 0.199 RESID 81 (V): N 122.763 122.763 121.654 1.109 RESID 81 (V): HA 4.637 4.637 4.722 -0.085 RESID 81 (V): CA 59.355 59.355 58.938 0.417 RESID 81 (V): CB 34.897 34.897 31.817 3.080 RESID 81 (V): H 7.632 7.632 7.808 -0.176 RESID 82 (P): HA 4.332 4.332 4.806 -0.474 RESID 82 (P): C 175.005 175.005 175.797 -0.792 RESID 82 (P): CA 62.503 62.503 62.221 0.282 RESID 82 (P): CB 31.280 31.280 32.851 -1.571 RESID 83 (I): N 126.022 126.022 117.753 8.269 RESID 83 (I): HA 4.626 4.626 4.469 0.157 RESID 83 (I): C 175.679 175.679 175.432 0.247 RESID 83 (I): CA 60.969 60.969 58.559 2.409 RESID 83 (I): CB 40.913 40.913 41.239 -0.326 RESID 83 (I): H 8.391 8.391 7.972 0.419 RESID 84 (I): N 125.284 125.284 125.283 0.001 RESID 84 (I): HA 4.433 4.433 4.446 -0.013 RESID 84 (I): C 174.418 174.418 176.274 -1.856 RESID 84 (I): CA 61.313 61.313 59.472 1.841 RESID 84 (I): CB 39.900 39.900 38.514 1.386 RESID 84 (I): H 7.842 7.842 8.719 -0.877 RESID 85 (V): N 128.143 128.143 121.335 6.808 RESID 85 (V): HA 3.617 3.617 3.944 -0.327 RESID 85 (V): CA 64.887 64.887 63.938 0.950 RESID 85 (V): CB 34.069 34.069 31.550 2.519 RESID 85 (V): H 8.400 8.400 8.500 -0.100 RESID 86 (Q): N 122.965 122.965 120.469 2.496 RESID 86 (Q): HA 4.903 4.903 4.186 0.717 RESID 86 (Q): C 175.590 175.590 176.422 -0.832 RESID 86 (Q): CA 60.756 60.756 56.729 4.027 RESID 86 (Q): CB 34.013 34.013 28.788 5.225 RESID 86 (Q): H 9.242 9.242 8.093 1.149 RESID 87 (A): N 123.174 123.174 121.086 2.088 RESID 87 (A): HA 4.356 4.356 4.016 0.340 RESID 87 (A): C 178.095 178.095 176.527 1.568 RESID 87 (A): CA 52.825 52.825 52.700 0.125 RESID 87 (A): CB 18.534 18.534 17.411 1.123 RESID 87 (A): H 8.907 8.907 8.130 0.777 RESID 88 (S): N 114.952 114.952 110.900 4.052 RESID 88 (S): HA 4.294 4.294 4.232 0.062 RESID 88 (S): C 175.470 175.470 174.518 0.952 RESID 88 (S): CA 59.617 59.617 59.748 -0.131 RESID 88 (S): CB 63.409 63.409 62.911 0.498 RESID 88 (S): H 8.343 8.343 8.817 -0.474 RESID 89 (Q): N 121.151 121.151 119.225 1.926 RESID 89 (Q): HA 4.313 4.313 4.327 -0.014 RESID 89 (Q): C 175.838 175.838 174.940 0.898 RESID 89 (Q): CA 55.286 55.286 56.715 -1.429 RESID 89 (Q): CB 29.333 29.333 29.691 -0.358 RESID 89 (Q): H 8.348 8.348 7.789 0.559 RESID 90 (A): N 124.942 124.942 126.554 -1.612 RESID 90 (A): HA 4.203 4.203 4.537 -0.334 RESID 90 (A): C 178.381 178.381 176.700 1.681 RESID 90 (A): CA 52.762 52.762 51.894 0.868 RESID 90 (A): CB 19.071 19.071 20.931 -1.860 RESID 90 (A): H 8.245 8.245 8.031 0.214 RESID 91 (E): N 119.604 119.604 123.723 -4.119 RESID 91 (E): HA 4.153 4.153 4.349 -0.196 RESID 91 (E): C 176.986 176.986 175.741 1.245 RESID 91 (E): CA 56.535 56.535 56.267 0.268 RESID 91 (E): CB 30.029 30.029 28.849 1.180 RESID 91 (E): H 8.414 8.414 8.741 -0.327 RESID 92 (K): N 121.284 121.284 120.192 1.092 RESID 92 (K): HA 4.290 4.290 4.526 -0.236 RESID 92 (K): C 176.699 176.699 175.659 1.040 RESID 92 (K): CA 56.042 56.042 55.565 0.477 RESID 92 (K): CB 32.705 32.705 33.633 -0.928 RESID 92 (K): H 8.212 8.212 7.911 0.301 RESID 93 (N): N 119.221 119.221 118.658 0.563 RESID 93 (N): HA 4.700 4.700 4.560 0.140 RESID 93 (N): C 174.424 174.424 174.746 -0.322 RESID 93 (N): CA 53.110 53.110 53.471 -0.361 RESID 93 (N): CB 38.726 38.726 37.903 0.823 RESID 93 (N): H 8.370 8.370 8.547 -0.177 N HA C CA CB H RESID 3 (M): ----- -0.078 0.167 -0.296 -1.283 ----- RESID 4 (N): 0.218 -0.017 0.574 0.134 -1.242 0.326 RESID 5 (L): -3.055 0.344 0.865 -0.569 2.300 -0.371 RESID 6 (T): -3.275 -0.008 ----- 0.052 -0.568 0.820 RESID 7 (P): ----- -0.109 ----- -0.068 -0.237 ----- RESID 8 (E): -0.540 0.031 ----- 0.642 -0.140 0.079 RESID 9 (E): 1.208 0.031 1.094 -0.809 1.236 -0.122 RESID 10 (R): 1.697 -0.165 3.204 0.990 -0.331 0.839 RESID 11 (D): 5.742 -0.333 2.378 2.438 -1.258 1.156 RESID 12 (A): -1.651 0.070 -0.288 0.590 -1.480 0.086 RESID 13 (R): -2.859 0.378 0.076 -0.814 2.841 -0.843 RESID 14 (T): 4.292 0.322 -0.032 0.437 -0.530 -0.091 RESID 15 (V): -2.558 0.505 -0.240 -1.445 -0.620 0.132 RESID 16 (F): -4.938 0.199 -0.888 0.536 3.815 0.726 RESID 17 (C): -6.184 1.264 -0.215 -2.947 2.074 -0.007 RESID 18 (M): -6.102 0.259 -0.907 -1.455 -0.644 0.082 RESID 19 (Q): -4.469 -0.741 -0.258 2.227 -2.402 0.255 RESID 20 (L): -4.545 -0.213 1.617 -1.863 0.640 0.263 RESID 21 (A): 3.698 -0.347 1.156 0.390 -1.457 1.150 RESID 22 (A): 0.840 -0.144 2.185 1.547 0.207 -0.066 RESID 23 (R): -4.455 -0.060 0.322 0.094 -1.104 0.297 RESID 24 (I): -0.338 -0.162 -2.075 0.859 -0.480 -0.528 RESID 25 (R): -0.313 0.218 ----- -0.879 -0.717 0.728 RESID 26 (P): ----- -0.225 ----- 1.082 -0.639 ----- RESID 27 (R): -3.997 -0.083 0.600 -1.380 -0.282 -0.166 RESID 28 (D): -2.505 0.029 2.263 0.260 1.284 -0.203 RESID 29 (L): 0.388 -0.128 -0.075 0.616 0.194 -0.529 RESID 30 (E): 1.580 -0.428 1.030 0.826 0.147 0.954 RESID 31 (E): -0.227 -0.147 0.852 1.298 -0.073 -0.104 RESID 32 (F): -1.385 0.310 0.911 0.980 1.535 -0.092 RESID 33 (F): -1.863 -0.226 -0.085 3.530 0.166 1.013 RESID 34 (S): -0.421 0.591 -0.726 0.579 -0.161 0.254 RESID 35 (T): -4.739 -0.141 1.058 -0.724 -0.167 -0.858 RESID 36 (V): -2.749 -0.001 0.356 -1.010 -1.593 -0.261 RESID 37 (G): -1.056 ----- ----- -0.488 ----- -0.067 RESID 38 (K): -0.752 -0.092 ----- 1.194 -2.855 0.363 RESID 39 (V): 7.572 0.088 ----- 0.689 -0.180 0.808 RESID 40 (R): 1.391 0.042 -0.701 -1.056 0.377 0.775 RESID 41 (D): -1.940 -0.135 -0.597 0.223 -0.072 -0.364 RESID 42 (V): 1.389 0.354 -0.480 -0.757 2.062 -0.504 RESID 43 (R): -3.272 0.001 1.154 -1.748 -0.217 0.582 RESID 44 (M): 1.916 0.047 1.396 -1.641 -3.587 0.488 RESID 45 (I): 3.760 -0.041 0.918 -1.380 0.367 -0.379 RESID 46 (S): 3.667 -0.184 0.420 -0.701 0.353 0.095 RESID 47 (D): 2.222 -0.180 1.758 -0.219 -0.789 0.692 RESID 48 (R): 0.016 -0.346 1.507 0.461 -2.116 -0.200 RESID 49 (N): 2.267 0.026 1.676 0.337 0.334 0.334 RESID 50 (S): -0.547 -0.190 2.321 0.794 -1.222 0.470 RESID 51 (R): -0.577 -0.328 1.278 0.734 -0.642 -0.172 RESID 52 (R): -2.415 -0.191 ----- 0.981 -2.152 -0.345 RESID 53 (S): -2.000 0.084 ----- -0.851 1.283 -0.263 RESID 54 (K): 1.104 -0.062 ----- -1.169 0.224 0.344 RESID 55 (G): -0.628 ----- 0.264 1.233 ----- 0.173 RESID 56 (I): -3.436 -0.345 1.686 -1.195 0.066 0.030 RESID 57 (A): -3.967 0.140 0.206 -0.818 1.026 -0.331 RESID 58 (Y): -1.323 0.105 0.060 -0.358 0.342 -0.012 RESID 59 (V): -1.973 0.166 -3.154 -0.479 1.822 -0.430 RESID 60 (E): 0.103 0.312 0.989 -1.564 2.386 -0.041 RESID 61 (F): 2.189 0.386 0.427 0.453 -1.072 0.575 RESID 62 (V): 1.976 -0.260 0.654 1.907 0.564 0.754 RESID 63 (D): -0.033 0.372 -0.140 -0.428 0.591 0.851 RESID 64 (V): -1.492 -0.030 1.446 0.413 -0.257 -0.177 RESID 65 (S): 0.135 -0.016 0.374 -1.189 -0.827 -0.537 RESID 66 (S): -0.392 -0.177 -1.402 0.625 0.271 -0.068 RESID 67 (V): -3.990 -0.355 ----- 1.508 0.130 -0.461 RESID 68 (P): ----- 0.040 1.378 -0.645 -0.573 ----- RESID 69 (L): -4.109 0.065 0.624 -0.728 -0.714 -0.769 RESID 70 (A): 0.596 0.152 0.665 -0.031 1.708 0.102 RESID 71 (I): 0.306 0.560 1.414 0.321 1.042 0.552 RESID 72 (G): -0.382 ----- -0.863 -0.956 ----- -0.262 RESID 73 (L): 0.634 -0.143 -1.539 0.781 -1.031 0.012 RESID 74 (T): -1.668 -0.143 -0.610 -0.639 1.205 0.063 RESID 75 (G): 10.034 ----- ----- 0.037 ----- 1.837 RESID 76 (Q): 1.143 -0.330 1.407 1.859 -4.079 0.518 RESID 77 (R): -0.563 -0.478 1.215 1.208 -0.663 -0.021 RESID 78 (V): -1.997 0.018 0.619 -0.454 2.023 -0.301 RESID 79 (L): 0.152 -0.086 ----- 0.435 0.272 0.940 RESID 80 (G): -3.671 ----- ----- 0.428 ----- 0.199 RESID 81 (V): 1.109 -0.085 ----- 0.417 3.080 -0.176 RESID 82 (P): ----- -0.474 -0.792 0.282 -1.571 ----- RESID 83 (I): 8.269 0.157 0.247 2.409 -0.326 0.419 RESID 84 (I): 0.001 -0.013 -1.856 1.841 1.386 -0.877 RESID 85 (V): 6.808 -0.327 ----- 0.950 2.519 -0.100 RESID 86 (Q): 2.496 0.717 -0.832 4.027 5.225 1.149 RESID 87 (A): 2.088 0.340 1.568 0.125 1.123 0.777 RESID 88 (S): 4.052 0.062 0.952 -0.131 0.498 -0.474 RESID 89 (Q): 1.926 -0.014 0.898 -1.429 -0.358 0.559 RESID 90 (A): -1.612 -0.334 1.681 0.868 -1.860 0.214 RESID 91 (E): -4.119 -0.196 1.245 0.268 1.180 -0.327 RESID 92 (K): 1.092 -0.236 1.040 0.477 -0.928 0.301 RESID 93 (N): 0.563 0.140 -0.322 -0.361 0.823 -0.177 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 86 Average Difference: 0.238 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 87 Average Difference: 0.006 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 75 Average Difference: -0.474 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 92 Average Difference: -0.126 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 87 Average Difference: -0.062 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 86 Average Difference: -0.140 +/- 0.527 ppm