For BMRB entry 25627: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.715 -0.585 RESID -1 (H): CA 54.849 54.849 55.522 -0.673 RESID -1 (H): CB 31.673 31.673 31.234 0.439 RESID 0 (M): N 120.413 120.413 122.243 -1.830 RESID 0 (M): HA 4.350 4.350 4.407 -0.057 RESID 0 (M): C 175.829 175.829 176.183 -0.354 RESID 0 (M): CA 55.134 55.134 55.241 -0.107 RESID 0 (M): CB 32.391 32.391 33.093 -0.702 RESID 0 (M): H 8.332 8.332 7.967 0.365 RESID 1 (M): N 121.120 121.120 119.955 1.165 RESID 1 (M): HA 4.443 4.443 4.484 -0.041 RESID 1 (M): C 175.772 175.772 176.156 -0.384 RESID 1 (M): CA 55.446 55.446 55.208 0.238 RESID 1 (M): CB 32.774 32.774 33.000 -0.226 RESID 1 (M): H 8.287 8.287 8.190 0.097 RESID 2 (A): N 125.673 125.673 127.406 -1.733 RESID 2 (A): HA 4.367 4.367 4.417 -0.050 RESID 2 (A): C 177.821 177.821 177.944 -0.123 RESID 2 (A): CA 52.568 52.568 52.235 0.333 RESID 2 (A): CB 19.237 19.237 19.385 -0.148 RESID 2 (A): H 8.373 8.373 8.338 0.035 RESID 3 (T): N 113.038 113.038 112.291 0.747 RESID 3 (T): HA 4.354 4.354 4.404 -0.050 RESID 3 (T): C 174.577 174.577 174.881 -0.304 RESID 3 (T): CA 61.679 61.679 63.265 -1.586 RESID 3 (T): CB 69.864 69.864 69.275 0.589 RESID 3 (T): H 8.099 8.099 8.219 -0.120 RESID 4 (S): N 117.235 117.235 116.426 0.809 RESID 4 (S): HA 4.440 4.440 4.531 -0.091 RESID 4 (S): C 173.887 173.887 174.124 -0.237 RESID 4 (S): CA 58.314 58.314 58.907 -0.593 RESID 4 (S): CB 63.951 63.951 63.708 0.243 RESID 4 (S): H 8.238 8.238 7.953 0.285 RESID 5 (D): N 122.543 122.543 121.344 1.199 RESID 5 (D): HA 4.583 4.583 4.758 -0.175 RESID 5 (D): C 175.690 175.690 174.872 0.818 RESID 5 (D): CA 54.146 54.146 53.543 0.603 RESID 5 (D): CB 41.166 41.166 43.077 -1.911 RESID 5 (D): H 8.321 8.321 7.912 0.409 RESID 6 (V): N 121.235 121.235 121.441 -0.206 RESID 6 (V): HA 4.098 4.098 4.200 -0.102 RESID 6 (V): C 175.211 175.211 175.871 -0.660 RESID 6 (V): CA 62.322 62.322 61.435 0.887 RESID 6 (V): CB 32.581 32.581 32.869 -0.288 RESID 6 (V): H 7.942 7.942 8.305 -0.363 RESID 7 (K): N 125.356 125.356 128.796 -3.440 RESID 7 (K): CA 53.311 53.311 54.593 -1.282 RESID 7 (K): CB 33.494 33.494 31.948 1.546 RESID 7 (K): H 8.383 8.383 8.410 -0.027 RESID 8 (P): HA 3.959 3.959 4.601 -0.642 RESID 8 (P): C 176.346 176.346 176.077 0.269 RESID 8 (P): CA 62.993 62.993 63.048 -0.055 RESID 8 (P): CB 32.003 32.003 32.361 -0.358 RESID 9 (K): N 122.609 122.609 123.509 -0.900 RESID 9 (K): HA 4.287 4.287 4.317 -0.030 RESID 9 (K): C 177.164 177.164 176.484 0.680 RESID 9 (K): CA 57.222 57.222 57.500 -0.278 RESID 9 (K): CB 33.962 33.962 33.562 0.400 RESID 9 (K): H 9.393 9.393 9.071 0.322 RESID 10 (S): N 111.655 111.655 111.595 0.060 RESID 10 (S): HA 4.563 4.563 4.657 -0.094 RESID 10 (S): C 171.697 171.697 172.121 -0.424 RESID 10 (S): CA 57.614 57.614 57.685 -0.071 RESID 10 (S): CB 64.687 64.687 66.450 -1.763 RESID 10 (S): H 7.846 7.846 7.846 0.000 RESID 11 (I): N 121.054 121.054 120.980 0.074 RESID 11 (I): HA 4.531 4.531 4.604 -0.073 RESID 11 (I): C 175.460 175.460 175.343 0.117 RESID 11 (I): CA 60.794 60.794 60.416 0.378 RESID 11 (I): CB 41.105 41.105 40.299 0.806 RESID 11 (I): H 8.128 8.128 8.412 -0.284 RESID 12 (S): N 122.340 122.340 122.530 -0.190 RESID 12 (S): HA 4.757 4.757 4.913 -0.156 RESID 12 (S): C 172.771 172.771 173.117 -0.346 RESID 12 (S): CA 56.498 56.498 56.360 0.138 RESID 12 (S): CB 65.418 65.418 65.651 -0.233 RESID 12 (S): H 8.782 8.782 9.040 -0.258 RESID 13 (R): N 119.603 119.603 120.568 -0.965 RESID 13 (R): HA 4.876 4.876 4.448 0.428 RESID 13 (R): C 176.720 176.720 175.931 0.789 RESID 13 (R): CA 54.308 54.308 54.474 -0.166 RESID 13 (R): CB 31.754 31.754 31.195 0.558 RESID 13 (R): H 8.374 8.374 8.550 -0.176 RESID 14 (A): N 127.004 127.004 128.752 -1.748 RESID 14 (A): HA 4.110 4.110 4.232 -0.122 RESID 14 (A): C 176.523 176.523 176.553 -0.030 RESID 14 (A): CA 52.542 52.542 52.447 0.096 RESID 14 (A): CB 20.087 20.087 19.865 0.222 RESID 14 (A): H 8.725 8.725 8.315 0.410 RESID 15 (K): N 117.157 117.157 121.642 -4.485 RESID 15 (K): HA 4.372 4.372 4.086 0.286 RESID 15 (K): C 176.383 176.383 176.138 0.245 RESID 15 (K): CA 56.626 56.626 57.176 -0.550 RESID 15 (K): CB 34.610 34.610 33.095 1.515 RESID 15 (K): H 8.518 8.518 8.568 -0.050 RESID 16 (K): N 116.265 116.265 117.233 -0.968 RESID 16 (K): HA 4.575 4.575 4.441 0.134 RESID 16 (K): C 174.584 174.584 174.654 -0.070 RESID 16 (K): CA 54.694 54.694 54.916 -0.223 RESID 16 (K): CB 35.604 35.604 33.937 1.667 RESID 16 (K): H 7.429 7.429 7.373 0.056 RESID 17 (W): N 123.638 123.638 121.308 2.330 RESID 17 (W): HA 3.785 3.785 4.780 -0.995 RESID 17 (W): C 174.781 174.781 174.440 0.341 RESID 17 (W): CA 61.877 61.877 58.231 3.646 RESID 17 (W): CB 28.921 28.921 29.841 -0.920 RESID 17 (W): H 9.412 9.412 8.605 0.807 RESID 18 (S): N 119.926 119.926 119.287 0.639 RESID 18 (S): HA 3.831 3.831 3.927 -0.096 RESID 18 (S): C 172.100 172.100 174.561 -2.461 RESID 18 (S): CA 56.830 56.830 55.994 0.836 RESID 18 (S): CB 66.241 66.241 65.294 0.946 RESID 18 (S): H 6.081 6.081 7.965 -1.884 RESID 19 (E): N 120.673 120.673 124.486 -3.813 RESID 19 (E): HA 3.647 3.647 4.020 -0.373 RESID 19 (E): C 177.682 177.682 177.845 -0.163 RESID 19 (E): CA 60.579 60.579 59.987 0.592 RESID 19 (E): CB 28.623 28.623 29.511 -0.888 RESID 19 (E): H 9.355 9.355 8.705 0.650 RESID 20 (E): N 117.979 117.979 118.192 -0.213 RESID 20 (E): HA 4.224 4.224 4.113 0.111 RESID 20 (E): C 179.454 179.454 178.587 0.867 RESID 20 (E): CA 59.251 59.251 58.834 0.417 RESID 20 (E): CB 29.715 29.715 29.521 0.194 RESID 20 (E): H 7.946 7.946 7.532 0.414 RESID 21 (I): N 121.560 121.560 120.596 0.964 RESID 21 (I): HA 3.777 3.777 3.930 -0.153 RESID 21 (I): C 176.700 176.700 178.032 -1.332 RESID 21 (I): CA 61.978 61.978 62.447 -0.469 RESID 21 (I): CB 36.094 36.094 36.886 -0.792 RESID 21 (I): H 7.122 7.122 8.241 -1.119 RESID 22 (E): N 121.372 121.372 120.787 0.585 RESID 22 (E): HA 3.999 3.999 4.029 -0.030 RESID 22 (E): C 178.416 178.416 179.020 -0.604 RESID 22 (E): CA 59.018 59.018 60.027 -1.009 RESID 22 (E): CB 28.152 28.152 29.499 -1.347 RESID 22 (E): H 8.017 8.017 8.190 -0.173 RESID 23 (N): N 114.717 114.717 117.776 -3.059 RESID 23 (N): HA 4.737 4.737 4.610 0.127 RESID 23 (N): C 177.565 177.565 177.749 -0.184 RESID 23 (N): CA 56.364 56.364 56.394 -0.030 RESID 23 (N): CB 38.806 38.806 38.651 0.155 RESID 23 (N): H 7.352 7.352 7.859 -0.507 RESID 24 (L): N 122.083 122.083 120.900 1.183 RESID 24 (L): HA 4.403 4.403 4.008 0.395 RESID 24 (L): C 178.487 178.487 179.133 -0.646 RESID 24 (L): CA 59.497 59.497 58.162 1.335 RESID 24 (L): CB 42.235 42.235 41.913 0.322 RESID 24 (L): H 8.232 8.232 7.720 0.512 RESID 25 (Y): N 118.898 118.898 120.055 -1.157 RESID 25 (Y): HA 4.075 4.075 4.159 -0.084 RESID 25 (Y): C 177.164 177.164 177.495 -0.331 RESID 25 (Y): CA 61.541 61.541 61.168 0.373 RESID 25 (Y): CB 37.534 37.534 38.173 -0.639 RESID 25 (Y): H 9.056 9.056 8.777 0.279 RESID 26 (R): N 119.000 119.000 118.590 0.410 RESID 26 (R): HA 3.358 3.358 3.326 0.032 RESID 26 (R): C 179.709 179.709 178.708 1.001 RESID 26 (R): CA 60.269 60.269 59.438 0.831 RESID 26 (R): CB 28.594 28.594 29.451 -0.857 RESID 26 (R): H 7.672 7.672 7.741 -0.069 RESID 27 (F): N 119.640 119.640 119.523 0.117 RESID 27 (F): HA 3.870 3.870 4.104 -0.234 RESID 27 (F): C 178.542 178.542 177.992 0.550 RESID 27 (F): CA 64.432 64.432 62.490 1.942 RESID 27 (F): CB 37.960 37.960 38.710 -0.750 RESID 27 (F): H 8.497 8.497 8.566 -0.069 RESID 28 (Q): N 120.400 120.400 118.834 1.566 RESID 28 (Q): HA 4.725 4.725 4.127 0.598 RESID 28 (Q): C 182.258 182.258 178.593 3.665 RESID 28 (Q): CA 58.963 58.963 58.709 0.254 RESID 28 (Q): CB 26.761 26.761 28.682 -1.921 RESID 28 (Q): H 8.995 8.995 8.682 0.313 RESID 29 (Q): N 122.649 122.649 117.636 5.013 RESID 29 (Q): HA 3.956 3.956 3.908 0.048 RESID 29 (Q): C 177.046 177.046 178.182 -1.136 RESID 29 (Q): CA 58.229 58.229 58.254 -0.025 RESID 29 (Q): CB 29.211 29.211 28.054 1.157 RESID 29 (Q): H 8.728 8.728 7.991 0.737 RESID 30 (A): N 117.672 117.672 117.996 -0.324 RESID 30 (A): HA 4.129 4.129 3.899 0.230 RESID 30 (A): C 175.371 175.371 176.854 -1.483 RESID 30 (A): CA 52.212 52.212 53.152 -0.940 RESID 30 (A): CB 19.196 19.196 18.748 0.448 RESID 30 (A): H 7.120 7.120 7.596 -0.476 RESID 31 (G): N 103.200 103.200 102.380 0.820 RESID 31 (G): C 173.625 173.625 173.421 0.204 RESID 31 (G): CA 45.308 45.308 44.692 0.616 RESID 31 (G): H 7.474 7.474 7.565 -0.091 RESID 32 (Y): N 121.303 121.303 119.988 1.315 RESID 32 (Y): HA 4.937 4.937 4.808 0.129 RESID 32 (Y): C 174.419 174.419 175.865 -1.446 RESID 32 (Y): CA 56.212 56.212 55.505 0.707 RESID 32 (Y): CB 42.414 42.414 40.069 2.345 RESID 32 (Y): H 8.403 8.403 7.784 0.619 RESID 33 (R): N 118.245 118.245 119.883 -1.638 RESID 33 (R): HA 3.951 3.951 3.720 0.231 RESID 33 (R): C 175.618 175.618 174.860 0.758 RESID 33 (R): CA 60.574 60.574 56.929 3.645 RESID 33 (R): CB 31.985 31.985 30.459 1.526 RESID 33 (R): H 9.571 9.571 8.692 0.879 RESID 34 (D): N 105.630 105.630 114.713 -9.083 RESID 34 (D): HA 3.823 3.823 4.442 -0.619 RESID 34 (D): C 174.754 174.754 175.895 -1.141 RESID 34 (D): CA 52.265 52.265 52.208 0.057 RESID 34 (D): CB 39.819 39.819 41.760 -1.941 RESID 34 (D): H 6.995 6.995 7.640 -0.645 RESID 35 (E): N 118.215 118.215 118.554 -0.339 RESID 35 (E): HA 2.903 2.903 3.727 -0.824 RESID 35 (E): C 177.043 177.043 178.509 -1.466 RESID 35 (E): CA 58.601 58.601 59.635 -1.034 RESID 35 (E): CB 30.113 30.113 29.080 1.033 RESID 35 (E): H 7.818 7.818 8.245 -0.427 RESID 36 (I): N 118.404 118.404 118.202 0.202 RESID 36 (I): HA 3.421 3.421 3.624 -0.203 RESID 36 (I): C 179.143 179.143 177.947 1.196 RESID 36 (I): CA 64.460 64.460 64.155 0.305 RESID 36 (I): CB 36.502 36.502 36.727 -0.225 RESID 36 (I): H 6.833 6.833 7.983 -1.150 RESID 37 (E): N 120.573 120.573 119.974 0.599 RESID 37 (E): HA 4.006 4.006 3.977 0.029 RESID 37 (E): C 178.417 178.417 178.458 -0.041 RESID 37 (E): CA 59.424 59.424 58.820 0.604 RESID 37 (E): CB 29.898 29.898 29.337 0.561 RESID 37 (E): H 8.463 8.463 8.108 0.355 RESID 38 (Y): N 117.942 117.942 120.856 -2.914 RESID 38 (Y): HA 3.483 3.483 3.176 0.307 RESID 38 (Y): C 176.772 176.772 177.366 -0.594 RESID 38 (Y): CA 62.767 62.767 60.760 2.007 RESID 38 (Y): CB 39.979 39.979 38.356 1.623 RESID 38 (Y): H 7.949 7.949 7.652 0.297 RESID 39 (K): N 115.539 115.539 117.907 -2.368 RESID 39 (K): HA 3.648 3.648 3.443 0.205 RESID 39 (K): C 179.543 179.543 178.845 0.698 RESID 39 (K): CA 60.647 60.647 59.796 0.851 RESID 39 (K): CB 32.223 32.223 31.871 0.352 RESID 39 (K): H 8.287 8.287 8.482 -0.195 RESID 40 (Q): N 118.265 118.265 119.049 -0.784 RESID 40 (Q): HA 4.011 4.011 3.943 0.068 RESID 40 (Q): C 178.263 178.263 177.679 0.584 RESID 40 (Q): CA 58.753 58.753 58.694 0.058 RESID 40 (Q): CB 28.576 28.576 28.543 0.033 RESID 40 (Q): H 7.605 7.605 7.478 0.127 RESID 41 (V): N 118.627 118.627 119.079 -0.452 RESID 41 (V): HA 3.762 3.762 3.673 0.089 RESID 41 (V): C 178.092 178.092 177.710 0.382 RESID 41 (V): CA 65.709 65.709 65.495 0.214 RESID 41 (V): CB 32.642 32.642 31.735 0.907 RESID 41 (V): H 8.470 8.470 7.354 1.116 RESID 42 (K): N 115.117 115.117 116.616 -1.499 RESID 42 (K): HA 4.250 4.250 4.377 -0.127 RESID 42 (K): C 176.102 176.102 175.443 0.659 RESID 42 (K): CA 53.901 53.901 55.166 -1.265 RESID 42 (K): CB 31.165 31.165 32.553 -1.388 RESID 42 (K): H 8.263 8.263 7.327 0.936 RESID 43 (Q): N 116.108 116.108 116.520 -0.412 RESID 43 (Q): HA 3.968 3.968 3.918 0.050 RESID 43 (Q): C 175.125 175.125 175.241 -0.116 RESID 43 (Q): CA 56.555 56.555 56.620 -0.065 RESID 43 (Q): CB 25.912 25.912 26.107 -0.195 RESID 43 (Q): H 7.717 7.717 7.820 -0.103 RESID 44 (V): N 110.285 110.285 113.085 -2.800 RESID 44 (V): HA 4.558 4.558 4.373 0.185 RESID 44 (V): C 175.431 175.431 174.386 1.045 RESID 44 (V): CA 59.240 59.240 59.141 0.099 RESID 44 (V): CB 34.732 34.732 33.489 1.243 RESID 44 (V): H 6.817 6.817 7.701 -0.884 RESID 45 (A): N 123.422 123.422 120.727 2.695 RESID 45 (A): HA 4.355 4.355 4.528 -0.173 RESID 45 (A): C 177.543 177.543 177.364 0.179 RESID 45 (A): CA 52.821 52.821 52.671 0.150 RESID 45 (A): CB 19.812 19.812 20.051 -0.239 RESID 45 (A): H 8.571 8.571 8.239 0.332 RESID 46 (M): N 114.808 114.808 120.107 -5.299 RESID 46 (M): HA 4.724 4.724 4.713 0.011 RESID 46 (M): C 173.698 173.698 175.141 -1.443 RESID 46 (M): CA 54.230 54.230 54.421 -0.191 RESID 46 (M): CB 34.793 34.793 33.935 0.858 RESID 46 (M): H 7.657 7.657 7.811 -0.154 RESID 47 (V): N 120.757 120.757 123.427 -2.670 RESID 47 (V): HA 4.279 4.279 4.347 -0.068 RESID 47 (V): C 174.985 174.985 175.024 -0.039 RESID 47 (V): CA 61.036 61.036 61.381 -0.345 RESID 47 (V): CB 33.826 33.826 33.709 0.117 RESID 47 (V): H 8.459 8.459 8.315 0.144 RESID 48 (D): N 126.251 126.251 126.346 -0.095 RESID 48 (D): HA 4.473 4.473 4.484 -0.011 RESID 48 (D): C 175.819 175.819 174.990 0.829 RESID 48 (D): CA 55.472 55.472 54.905 0.567 RESID 48 (D): CB 42.134 42.134 41.392 0.742 RESID 48 (D): H 8.929 8.929 8.626 0.303 RESID 49 (R): N 122.995 122.995 122.740 0.255 RESID 49 (R): HA 4.759 4.759 5.298 -0.539 RESID 49 (R): C 176.363 176.363 175.353 1.010 RESID 49 (R): CA 54.614 54.614 54.533 0.081 RESID 49 (R): CB 34.470 34.470 34.700 -0.230 RESID 49 (R): H 8.534 8.534 8.088 0.446 RESID 50 (W): N 125.191 125.191 122.348 2.843 RESID 50 (W): HA 4.664 4.664 5.139 -0.475 RESID 50 (W): CA 55.595 55.595 55.707 -0.112 RESID 50 (W): CB 29.113 29.113 29.671 -0.558 RESID 50 (W): H 9.111 9.111 8.430 0.681 RESID 51 (P): HA 4.345 4.345 4.236 0.109 RESID 51 (P): C 178.698 178.698 177.738 0.960 RESID 51 (P): CA 64.574 64.574 65.261 -0.687 RESID 51 (P): CB 32.163 32.163 32.189 -0.026 RESID 52 (E): N 116.570 116.570 119.303 -2.733 RESID 52 (E): HA 3.970 3.970 4.192 -0.222 RESID 52 (E): C 178.031 178.031 177.739 0.292 RESID 52 (E): CA 60.758 60.758 58.809 1.950 RESID 52 (E): CB 29.614 29.614 29.671 -0.057 RESID 52 (E): H 9.951 9.951 8.879 1.072 RESID 53 (T): N 103.788 103.788 106.343 -2.555 RESID 53 (T): HA 4.135 4.135 4.403 -0.268 RESID 53 (T): C 175.731 175.731 174.768 0.963 RESID 53 (T): CA 60.427 60.427 62.015 -1.588 RESID 53 (T): CB 70.762 70.762 71.249 -0.487 RESID 53 (T): H 7.120 7.120 7.719 -0.599 RESID 54 (G): N 109.195 109.195 110.611 -1.416 RESID 54 (G): C 174.593 174.593 173.780 0.813 RESID 54 (G): CA 45.748 45.748 44.870 0.878 RESID 54 (G): H 8.227 8.227 8.257 -0.030 RESID 55 (Y): N 119.038 119.038 119.770 -0.732 RESID 55 (Y): HA 5.705 5.705 4.748 0.957 RESID 55 (Y): C 177.556 177.556 176.152 1.404 RESID 55 (Y): CA 53.730 53.730 57.719 -3.989 RESID 55 (Y): CB 38.741 38.741 39.555 -0.814 RESID 55 (Y): H 7.353 7.353 7.363 -0.010 RESID 56 (V): N 120.089 120.089 121.362 -1.273 RESID 56 (V): HA 3.613 3.613 4.252 -0.639 RESID 56 (V): C 174.564 174.564 176.908 -2.344 RESID 56 (V): CA 64.767 64.767 63.682 1.085 RESID 56 (V): CB 32.767 32.767 31.946 0.821 RESID 56 (V): H 8.252 8.252 8.582 -0.330 RESID 57 (K): N 127.233 127.233 128.351 -1.118 RESID 57 (K): HA 4.448 4.448 4.698 -0.250 RESID 57 (K): C 175.256 175.256 176.313 -1.057 RESID 57 (K): CA 57.983 57.983 59.302 -1.319 RESID 57 (K): CB 35.250 35.250 33.672 1.578 RESID 57 (K): H 9.005 9.005 8.720 0.285 RESID 58 (K): N 115.918 115.918 114.021 1.897 RESID 58 (K): HA 5.370 5.370 5.223 0.147 RESID 58 (K): C 174.030 174.030 174.911 -0.881 RESID 58 (K): CA 54.854 54.854 55.062 -0.208 RESID 58 (K): CB 35.823 35.823 36.059 -0.236 RESID 58 (K): H 6.921 6.921 7.669 -0.748 RESID 59 (L): N 121.666 121.666 121.207 0.459 RESID 59 (L): HA 4.649 4.649 4.549 0.100 RESID 59 (L): C 174.451 174.451 175.106 -0.655 RESID 59 (L): CA 53.472 53.472 53.891 -0.419 RESID 59 (L): CB 46.939 46.939 46.267 0.672 RESID 59 (L): H 8.793 8.793 8.657 0.136 RESID 60 (Q): N 121.710 121.710 124.811 -3.101 RESID 60 (Q): HA 4.436 4.436 4.356 0.080 RESID 60 (Q): C 176.636 176.636 175.376 1.260 RESID 60 (Q): CA 54.917 54.917 55.975 -1.058 RESID 60 (Q): CB 30.336 30.336 29.244 1.092 RESID 60 (Q): H 8.879 8.879 8.686 0.193 RESID 61 (R): N 126.172 126.172 124.410 1.762 RESID 61 (R): HA 4.543 4.543 4.258 0.285 RESID 61 (R): C 178.315 178.315 177.814 0.501 RESID 61 (R): CA 57.573 57.573 55.493 2.080 RESID 61 (R): CB 31.901 31.901 30.901 1.000 RESID 61 (R): H 9.387 9.387 8.511 0.876 RESID 62 (R): N 123.754 123.754 120.178 3.576 RESID 62 (R): HA 3.868 3.868 4.064 -0.196 RESID 62 (R): C 176.508 176.508 176.420 0.088 RESID 62 (R): CA 59.863 59.863 58.372 1.491 RESID 62 (R): CB 29.464 29.464 29.866 -0.402 RESID 62 (R): H 9.385 9.385 8.339 1.046 RESID 63 (D): N 116.155 116.155 118.172 -2.017 RESID 63 (D): HA 4.431 4.431 4.631 -0.200 RESID 63 (D): C 176.163 176.163 175.376 0.787 RESID 63 (D): CA 53.186 53.186 53.898 -0.712 RESID 63 (D): CB 39.756 39.756 40.002 -0.246 RESID 63 (D): H 7.505 7.505 8.306 -0.801 RESID 64 (N): N 110.183 110.183 113.571 -3.388 RESID 64 (N): HA 4.087 4.087 4.259 -0.172 RESID 64 (N): C 175.432 175.432 173.552 1.880 RESID 64 (N): CA 55.430 55.430 54.244 1.186 RESID 64 (N): CB 36.034 36.034 36.251 -0.217 RESID 64 (N): H 7.791 7.791 8.061 -0.270 RESID 65 (T): N 112.736 112.736 109.729 3.007 RESID 65 (T): HA 4.414 4.414 4.526 -0.112 RESID 65 (T): C 173.653 173.653 173.725 -0.072 RESID 65 (T): CA 62.342 62.342 60.455 1.887 RESID 65 (T): CB 70.946 70.946 71.349 -0.403 RESID 65 (T): H 7.921 7.921 7.172 0.749 RESID 66 (F): N 118.850 118.850 124.789 -5.939 RESID 66 (F): HA 5.144 5.144 4.427 0.717 RESID 66 (F): C 174.762 174.762 174.903 -0.141 RESID 66 (F): CA 58.479 58.479 58.756 -0.277 RESID 66 (F): CB 42.263 42.263 39.492 2.771 RESID 66 (F): H 8.926 8.926 8.849 0.077 RESID 67 (F): N 124.259 124.259 126.923 -2.664 RESID 67 (F): HA 4.664 4.664 4.756 -0.092 RESID 67 (F): C 173.553 173.553 173.289 0.264 RESID 67 (F): CA 55.904 55.904 56.229 -0.325 RESID 67 (F): CB 42.337 42.337 42.062 0.275 RESID 67 (F): H 9.142 9.142 8.430 0.712 RESID 68 (Y): N 122.881 122.881 126.533 -3.652 RESID 68 (Y): HA 4.871 4.871 4.489 0.382 RESID 68 (Y): C 174.835 174.835 175.211 -0.376 RESID 68 (Y): CA 57.393 57.393 58.454 -1.061 RESID 68 (Y): CB 40.189 40.189 38.761 1.428 RESID 68 (Y): H 8.064 8.064 8.117 -0.053 RESID 69 (Y): N 118.675 118.675 123.150 -4.475 RESID 69 (Y): HA 5.025 5.025 4.829 0.196 RESID 69 (Y): C 177.181 177.181 175.434 1.747 RESID 69 (Y): CA 56.912 56.912 57.548 -0.636 RESID 69 (Y): CB 43.423 43.423 42.058 1.365 RESID 69 (Y): H 8.384 8.384 8.571 -0.187 RESID 70 (N): N 122.917 122.917 119.989 2.928 RESID 70 (N): HA 4.795 4.795 4.858 -0.063 RESID 70 (N): C 175.433 175.433 176.100 -0.667 RESID 70 (N): CA 53.359 53.359 52.460 0.899 RESID 70 (N): CB 39.377 39.377 39.121 0.256 RESID 70 (N): H 9.832 9.832 8.831 1.001 RESID 71 (K): N 123.116 123.116 124.889 -1.773 RESID 71 (K): HA 2.239 2.239 4.246 -2.007 RESID 71 (K): C 175.495 175.495 177.125 -1.630 RESID 71 (K): CA 58.421 58.421 58.382 0.039 RESID 71 (K): CB 32.077 32.077 32.097 -0.020 RESID 71 (K): H 8.047 8.047 8.655 -0.608 RESID 72 (E): N 113.242 113.242 120.691 -7.449 RESID 72 (E): HA 4.378 4.378 4.247 0.131 RESID 72 (E): C 175.018 175.018 175.546 -0.528 RESID 72 (E): CA 54.807 54.807 55.851 -1.044 RESID 72 (E): CB 30.432 30.432 27.950 2.482 RESID 72 (E): H 7.335 7.335 7.926 -0.591 RESID 73 (R): N 118.120 118.120 120.688 -2.568 RESID 73 (R): HA 3.354 3.354 3.997 -0.643 RESID 73 (R): C 175.859 175.859 175.736 0.123 RESID 73 (R): CA 57.674 57.674 57.263 0.411 RESID 73 (R): CB 31.134 31.134 29.484 1.650 RESID 73 (R): H 8.174 8.174 8.457 -0.283 RESID 74 (E): N 127.360 127.360 123.811 3.549 RESID 74 (E): HA 4.493 4.493 4.410 0.083 RESID 74 (E): C 176.415 176.415 176.004 0.411 RESID 74 (E): CA 57.061 57.061 56.490 0.571 RESID 74 (E): CB 33.462 33.462 31.522 1.940 RESID 74 (E): H 10.788 10.788 8.600 2.188 RESID 75 (C): N 123.441 123.441 120.015 3.426 RESID 75 (C): HA 3.476 3.476 4.260 -0.784 RESID 75 (C): C 174.198 174.198 174.700 -0.502 RESID 75 (C): CA 59.022 59.022 60.990 -1.968 RESID 75 (C): CB 26.222 26.222 28.267 -2.045 RESID 75 (C): H 9.198 9.198 7.759 1.439 RESID 76 (E): N 131.177 131.177 126.553 4.624 RESID 76 (E): HA 3.995 3.995 4.353 -0.358 RESID 76 (E): C 177.122 177.122 176.420 0.702 RESID 76 (E): CA 56.816 56.816 54.798 2.018 RESID 76 (E): CB 30.668 30.668 31.447 -0.779 RESID 76 (E): H 8.452 8.452 8.279 0.173 RESID 77 (D): N 123.154 123.154 122.973 0.181 RESID 77 (D): HA 4.336 4.336 4.434 -0.098 RESID 77 (D): C 179.545 179.545 178.302 1.243 RESID 77 (D): CA 58.610 58.610 57.852 0.758 RESID 77 (D): CB 39.949 39.949 40.566 -0.617 RESID 77 (D): H 9.067 9.067 8.592 0.475 RESID 78 (K): N 116.055 116.055 117.563 -1.508 RESID 78 (K): HA 4.298 4.298 4.041 0.257 RESID 78 (K): C 176.146 176.146 179.196 -3.050 RESID 78 (K): CA 58.484 58.484 59.273 -0.788 RESID 78 (K): CB 31.840 31.840 32.143 -0.303 RESID 78 (K): H 8.664 8.664 8.348 0.316 RESID 79 (E): N 117.481 117.481 120.012 -2.531 RESID 79 (E): HA 4.447 4.447 4.177 0.270 RESID 79 (E): C 177.666 177.666 178.601 -0.935 RESID 79 (E): CA 55.605 55.605 58.502 -2.897 RESID 79 (E): CB 30.988 30.988 29.353 1.635 RESID 79 (E): H 7.735 7.735 8.247 -0.512 RESID 80 (V): N 121.192 121.192 120.506 0.686 RESID 80 (V): HA 3.243 3.243 3.564 -0.321 RESID 80 (V): C 176.731 176.731 177.490 -0.759 RESID 80 (V): CA 66.875 66.875 67.133 -0.258 RESID 80 (V): CB 32.173 32.173 31.850 0.323 RESID 80 (V): H 7.274 7.274 7.875 -0.601 RESID 81 (H): N 112.861 112.861 114.366 -1.505 RESID 81 (H): HA 4.648 4.648 4.394 0.254 RESID 81 (H): C 175.330 175.330 176.979 -1.649 RESID 81 (H): CA 57.747 57.747 58.915 -1.168 RESID 81 (H): CB 29.180 29.180 29.730 -0.550 RESID 81 (H): H 8.157 8.157 7.701 0.456 RESID 82 (K): N 117.850 117.850 117.175 0.675 RESID 82 (K): HA 4.011 4.011 4.247 -0.236 RESID 82 (K): C 177.430 177.430 176.470 0.960 RESID 82 (K): CA 56.591 56.591 57.429 -0.838 RESID 82 (K): CB 33.083 33.083 33.176 -0.093 RESID 82 (K): H 7.264 7.264 7.598 -0.335 RESID 83 (V): N 123.619 123.619 119.617 4.002 RESID 83 (V): HA 3.880 3.880 4.093 -0.213 RESID 83 (V): C 175.239 175.239 175.375 -0.136 RESID 83 (V): CA 63.812 63.812 62.136 1.676 RESID 83 (V): CB 31.548 31.548 32.304 -0.756 RESID 83 (V): H 8.126 8.126 8.154 -0.028 RESID 84 (K): N 128.994 128.994 126.618 2.376 RESID 84 (K): HA 4.453 4.453 4.677 -0.224 RESID 84 (K): C 174.399 174.399 175.578 -1.179 RESID 84 (K): CA 55.817 55.817 55.032 0.785 RESID 84 (K): CB 34.106 34.106 34.722 -0.616 RESID 84 (K): H 9.031 9.031 8.066 0.965 RESID 85 (V): N 120.723 120.723 120.376 0.347 RESID 85 (V): HA 4.030 4.030 4.468 -0.438 RESID 85 (V): C 175.482 175.482 174.247 1.235 RESID 85 (V): CA 61.642 61.642 61.048 0.594 RESID 85 (V): CB 32.488 32.488 34.778 -2.290 RESID 85 (V): H 8.299 8.299 9.061 -0.762 RESID 86 (Y): N 126.214 126.214 126.716 -0.502 RESID 86 (Y): HA 4.726 4.726 4.963 -0.237 RESID 86 (Y): C 175.214 175.214 176.444 -1.230 RESID 86 (Y): CA 58.540 58.540 58.327 0.214 RESID 86 (Y): CB 41.052 41.052 39.681 1.371 RESID 86 (Y): H 8.077 8.077 8.790 -0.713 RESID 87 (V): N 123.680 123.680 118.826 4.854 RESID 87 (V): HA 4.196 4.196 4.581 -0.385 RESID 87 (V): C 174.322 174.322 174.969 -0.647 RESID 87 (V): CA 61.901 61.901 60.064 1.837 RESID 87 (V): CB 33.779 33.779 33.481 0.298 RESID 87 (V): H 8.133 8.133 8.928 -0.795 N HA C CA CB H RESID 0 (M): -1.830 -0.057 -0.354 -0.107 -0.702 0.365 RESID 1 (M): 1.165 -0.041 -0.384 0.238 -0.226 0.097 RESID 2 (A): -1.733 -0.050 -0.123 0.333 -0.148 0.035 RESID 3 (T): 0.747 -0.050 -0.304 -1.586 0.589 -0.120 RESID 4 (S): 0.809 -0.091 -0.237 -0.593 0.243 0.285 RESID 5 (D): 1.199 -0.175 0.818 0.603 -1.911 0.409 RESID 6 (V): -0.206 -0.102 -0.660 0.887 -0.288 -0.363 RESID 7 (K): -3.440 ----- ----- -1.282 1.546 -0.027 RESID 8 (P): ----- -0.642 0.269 -0.055 -0.358 ----- RESID 9 (K): -0.900 -0.030 0.680 -0.278 0.400 0.322 RESID 10 (S): 0.060 -0.094 -0.424 -0.071 -1.763 0.000 RESID 11 (I): 0.074 -0.073 0.117 0.378 0.806 -0.284 RESID 12 (S): -0.190 -0.156 -0.346 0.138 -0.233 -0.258 RESID 13 (R): -0.965 0.428 0.789 -0.166 0.558 -0.176 RESID 14 (A): -1.748 -0.122 -0.030 0.096 0.222 0.410 RESID 15 (K): -4.485 0.286 0.245 -0.550 1.515 -0.050 RESID 16 (K): -0.968 0.134 -0.070 -0.223 1.667 0.056 RESID 17 (W): 2.330 -0.995 0.341 3.646 -0.920 0.807 RESID 18 (S): 0.639 -0.096 -2.461 0.836 0.946 -1.884 RESID 19 (E): -3.813 -0.373 -0.163 0.592 -0.888 0.650 RESID 20 (E): -0.213 0.111 0.867 0.417 0.194 0.414 RESID 21 (I): 0.964 -0.153 -1.332 -0.469 -0.792 -1.119 RESID 22 (E): 0.585 -0.030 -0.604 -1.009 -1.347 -0.173 RESID 23 (N): -3.059 0.127 -0.184 -0.030 0.155 -0.507 RESID 24 (L): 1.183 0.395 -0.646 1.335 0.322 0.512 RESID 25 (Y): -1.157 -0.084 -0.331 0.373 -0.639 0.279 RESID 26 (R): 0.410 0.032 1.001 0.831 -0.857 -0.069 RESID 27 (F): 0.117 -0.234 0.550 1.942 -0.750 -0.069 RESID 28 (Q): 1.566 0.598 3.665 0.254 -1.921 0.313 RESID 29 (Q): 5.013 0.048 -1.136 -0.025 1.157 0.737 RESID 30 (A): -0.324 0.230 -1.483 -0.940 0.448 -0.476 RESID 31 (G): 0.820 ----- 0.204 0.616 ----- -0.091 RESID 32 (Y): 1.315 0.129 -1.446 0.707 2.345 0.619 RESID 33 (R): -1.638 0.231 0.758 3.645 1.526 0.879 RESID 34 (D): -9.083 -0.619 -1.141 0.057 -1.941 -0.645 RESID 35 (E): -0.339 -0.824 -1.466 -1.034 1.033 -0.427 RESID 36 (I): 0.202 -0.203 1.196 0.305 -0.225 -1.150 RESID 37 (E): 0.599 0.029 -0.041 0.604 0.561 0.355 RESID 38 (Y): -2.914 0.307 -0.594 2.007 1.623 0.297 RESID 39 (K): -2.368 0.205 0.698 0.851 0.352 -0.195 RESID 40 (Q): -0.784 0.068 0.584 0.058 0.033 0.127 RESID 41 (V): -0.452 0.089 0.382 0.214 0.907 1.116 RESID 42 (K): -1.499 -0.127 0.659 -1.265 -1.388 0.936 RESID 43 (Q): -0.412 0.050 -0.116 -0.065 -0.195 -0.103 RESID 44 (V): -2.800 0.185 1.045 0.099 1.243 -0.884 RESID 45 (A): 2.695 -0.173 0.179 0.150 -0.239 0.332 RESID 46 (M): -5.299 0.011 -1.443 -0.191 0.858 -0.154 RESID 47 (V): -2.670 -0.068 -0.039 -0.345 0.117 0.144 RESID 48 (D): -0.095 -0.011 0.829 0.567 0.742 0.303 RESID 49 (R): 0.255 -0.539 1.010 0.081 -0.230 0.446 RESID 50 (W): 2.843 -0.475 ----- -0.112 -0.558 0.681 RESID 51 (P): ----- 0.109 0.960 -0.687 -0.026 ----- RESID 52 (E): -2.733 -0.222 0.292 1.950 -0.057 1.072 RESID 53 (T): -2.555 -0.268 0.963 -1.588 -0.487 -0.599 RESID 54 (G): -1.416 ----- 0.813 0.878 ----- -0.030 RESID 55 (Y): -0.732 0.957 1.404 -3.989 -0.814 -0.010 RESID 56 (V): -1.273 -0.639 -2.344 1.085 0.821 -0.330 RESID 57 (K): -1.118 -0.250 -1.057 -1.319 1.578 0.285 RESID 58 (K): 1.897 0.147 -0.881 -0.208 -0.236 -0.748 RESID 59 (L): 0.459 0.100 -0.655 -0.419 0.672 0.136 RESID 60 (Q): -3.101 0.080 1.260 -1.058 1.092 0.193 RESID 61 (R): 1.762 0.285 0.501 2.080 1.000 0.876 RESID 62 (R): 3.576 -0.196 0.088 1.491 -0.402 1.046 RESID 63 (D): -2.017 -0.200 0.787 -0.712 -0.246 -0.801 RESID 64 (N): -3.388 -0.172 1.880 1.186 -0.217 -0.270 RESID 65 (T): 3.007 -0.112 -0.072 1.887 -0.403 0.749 RESID 66 (F): -5.939 0.717 -0.141 -0.277 2.771 0.077 RESID 67 (F): -2.664 -0.092 0.264 -0.325 0.275 0.712 RESID 68 (Y): -3.652 0.382 -0.376 -1.061 1.428 -0.053 RESID 69 (Y): -4.475 0.196 1.747 -0.636 1.365 -0.187 RESID 70 (N): 2.928 -0.063 -0.667 0.899 0.256 1.001 RESID 71 (K): -1.773 -2.007 -1.630 0.039 -0.020 -0.608 RESID 72 (E): -7.449 0.131 -0.528 -1.044 2.482 -0.591 RESID 73 (R): -2.568 -0.643 0.123 0.411 1.650 -0.283 RESID 74 (E): 3.549 0.083 0.411 0.571 1.940 2.188 RESID 75 (C): 3.426 -0.784 -0.502 -1.968 -2.045 1.439 RESID 76 (E): 4.624 -0.358 0.702 2.018 -0.779 0.173 RESID 77 (D): 0.181 -0.098 1.243 0.758 -0.617 0.475 RESID 78 (K): -1.508 0.257 -3.050 -0.788 -0.303 0.316 RESID 79 (E): -2.531 0.270 -0.935 -2.897 1.635 -0.512 RESID 80 (V): 0.686 -0.321 -0.759 -0.258 0.323 -0.601 RESID 81 (H): -1.505 0.254 -1.649 -1.168 -0.550 0.456 RESID 82 (K): 0.675 -0.236 0.960 -0.838 -0.093 -0.335 RESID 83 (V): 4.002 -0.213 -0.136 1.676 -0.756 -0.028 RESID 84 (K): 2.376 -0.224 -1.179 0.785 -0.616 0.965 RESID 85 (V): 0.347 -0.438 1.235 0.594 -2.290 -0.762 RESID 86 (Y): -0.502 -0.237 -1.230 0.214 1.371 -0.713 RESID 87 (V): 4.854 -0.385 -0.647 1.837 0.298 -0.795 DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 86 Average Difference: 0.516 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 90 Average Difference: 0.079 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 86 Average Difference: 0.040 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 89 Average Difference: -0.123 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 87 Average Difference: -0.161 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 86 Average Difference: -0.077 +/- 0.631 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.833 -0.703 RESID -1 (H): CA 54.849 54.849 56.312 -1.463 RESID -1 (H): CB 31.673 31.673 31.064 0.609 RESID 0 (M): N 120.413 120.413 122.786 -2.373 RESID 0 (M): HA 4.350 4.350 4.732 -0.382 RESID 0 (M): C 175.829 175.829 175.599 0.230 RESID 0 (M): CA 55.134 55.134 54.897 0.237 RESID 0 (M): CB 32.391 32.391 34.849 -2.458 RESID 0 (M): H 8.332 8.332 8.470 -0.138 RESID 1 (M): N 121.120 121.120 122.887 -1.767 RESID 1 (M): HA 4.443 4.443 4.640 -0.197 RESID 1 (M): C 175.772 175.772 176.570 -0.798 RESID 1 (M): CA 55.446 55.446 54.585 0.861 RESID 1 (M): CB 32.774 32.774 32.571 0.203 RESID 1 (M): H 8.287 8.287 8.491 -0.204 RESID 2 (A): N 125.673 125.673 127.977 -2.304 RESID 2 (A): HA 4.367 4.367 4.357 0.010 RESID 2 (A): C 177.821 177.821 178.515 -0.694 RESID 2 (A): CA 52.568 52.568 52.135 0.434 RESID 2 (A): CB 19.237 19.237 19.350 -0.113 RESID 2 (A): H 8.373 8.373 8.393 -0.020 RESID 3 (T): N 113.038 113.038 115.781 -2.743 RESID 3 (T): HA 4.354 4.354 4.176 0.178 RESID 3 (T): C 174.577 174.577 175.247 -0.670 RESID 3 (T): CA 61.679 61.679 62.955 -1.276 RESID 3 (T): CB 69.864 69.864 68.945 0.919 RESID 3 (T): H 8.099 8.099 8.179 -0.080 RESID 4 (S): N 117.235 117.235 115.718 1.517 RESID 4 (S): HA 4.440 4.440 4.319 0.121 RESID 4 (S): C 173.887 173.887 173.384 0.503 RESID 4 (S): CA 58.314 58.314 58.859 -0.546 RESID 4 (S): CB 63.951 63.951 63.057 0.894 RESID 4 (S): H 8.238 8.238 8.160 0.078 RESID 5 (D): N 122.543 122.543 119.172 3.371 RESID 5 (D): HA 4.583 4.583 4.523 0.060 RESID 5 (D): C 175.690 175.690 176.191 -0.501 RESID 5 (D): CA 54.146 54.146 54.246 -0.100 RESID 5 (D): CB 41.166 41.166 41.445 -0.279 RESID 5 (D): H 8.321 8.321 7.823 0.498 RESID 6 (V): N 121.235 121.235 122.798 -1.563 RESID 6 (V): HA 4.098 4.098 4.192 -0.094 RESID 6 (V): C 175.211 175.211 175.470 -0.259 RESID 6 (V): CA 62.322 62.322 62.200 0.122 RESID 6 (V): CB 32.581 32.581 32.443 0.138 RESID 6 (V): H 7.942 7.942 8.279 -0.337 RESID 7 (K): N 125.356 125.356 128.835 -3.479 RESID 7 (K): CA 53.311 53.311 53.826 -0.515 RESID 7 (K): CB 33.494 33.494 32.911 0.583 RESID 7 (K): H 8.383 8.383 8.525 -0.142 RESID 8 (P): HA 3.959 3.959 4.642 -0.683 RESID 8 (P): C 176.346 176.346 176.186 0.160 RESID 8 (P): CA 62.993 62.993 63.140 -0.147 RESID 8 (P): CB 32.003 32.003 32.320 -0.317 RESID 9 (K): N 122.609 122.609 120.739 1.870 RESID 9 (K): HA 4.287 4.287 4.427 -0.140 RESID 9 (K): C 177.164 177.164 176.969 0.195 RESID 9 (K): CA 57.222 57.222 56.932 0.290 RESID 9 (K): CB 33.962 33.962 33.648 0.314 RESID 9 (K): H 9.393 9.393 8.764 0.629 RESID 10 (S): N 111.655 111.655 113.401 -1.746 RESID 10 (S): HA 4.563 4.563 4.710 -0.147 RESID 10 (S): C 171.697 171.697 172.148 -0.451 RESID 10 (S): CA 57.614 57.614 58.215 -0.601 RESID 10 (S): CB 64.687 64.687 66.064 -1.377 RESID 10 (S): H 7.846 7.846 7.789 0.057 RESID 11 (I): N 121.054 121.054 119.988 1.066 RESID 11 (I): HA 4.531 4.531 4.709 -0.178 RESID 11 (I): C 175.460 175.460 175.210 0.250 RESID 11 (I): CA 60.794 60.794 60.978 -0.184 RESID 11 (I): CB 41.105 41.105 41.925 -0.820 RESID 11 (I): H 8.128 8.128 8.442 -0.314 RESID 12 (S): N 122.340 122.340 120.761 1.579 RESID 12 (S): HA 4.757 4.757 4.901 -0.144 RESID 12 (S): C 172.771 172.771 173.033 -0.262 RESID 12 (S): CA 56.498 56.498 55.950 0.548 RESID 12 (S): CB 65.418 65.418 65.334 0.084 RESID 12 (S): H 8.782 8.782 9.209 -0.427 RESID 13 (R): N 119.603 119.603 119.451 0.152 RESID 13 (R): HA 4.876 4.876 4.592 0.284 RESID 13 (R): C 176.720 176.720 175.276 1.444 RESID 13 (R): CA 54.308 54.308 55.307 -0.999 RESID 13 (R): CB 31.754 31.754 31.910 -0.156 RESID 13 (R): H 8.374 8.374 8.512 -0.138 RESID 14 (A): N 127.004 127.004 127.722 -0.718 RESID 14 (A): HA 4.110 4.110 4.236 -0.126 RESID 14 (A): C 176.523 176.523 177.063 -0.540 RESID 14 (A): CA 52.542 52.542 52.318 0.224 RESID 14 (A): CB 20.087 20.087 19.840 0.247 RESID 14 (A): H 8.725 8.725 8.360 0.365 RESID 15 (K): N 117.157 117.157 120.079 -2.922 RESID 15 (K): HA 4.372 4.372 4.174 0.198 RESID 15 (K): C 176.383 176.383 176.577 -0.194 RESID 15 (K): CA 56.626 56.626 57.449 -0.823 RESID 15 (K): CB 34.610 34.610 33.053 1.557 RESID 15 (K): H 8.518 8.518 8.521 -0.003 RESID 16 (K): N 116.265 116.265 118.143 -1.878 RESID 16 (K): HA 4.575 4.575 4.461 0.114 RESID 16 (K): C 174.584 174.584 175.113 -0.529 RESID 16 (K): CA 54.694 54.694 54.597 0.097 RESID 16 (K): CB 35.604 35.604 34.538 1.065 RESID 16 (K): H 7.429 7.429 7.395 0.034 RESID 17 (W): N 123.638 123.638 126.777 -3.139 RESID 17 (W): HA 3.785 3.785 4.491 -0.706 RESID 17 (W): C 174.781 174.781 174.899 -0.118 RESID 17 (W): CA 61.877 61.877 59.734 2.143 RESID 17 (W): CB 28.921 28.921 29.805 -0.884 RESID 17 (W): H 9.412 9.412 8.401 1.011 RESID 18 (S): N 119.926 119.926 119.914 0.012 RESID 18 (S): HA 3.831 3.831 3.790 0.041 RESID 18 (S): C 172.100 172.100 174.401 -2.301 RESID 18 (S): CA 56.830 56.830 56.207 0.623 RESID 18 (S): CB 66.241 66.241 65.132 1.109 RESID 18 (S): H 6.081 6.081 7.356 -1.275 RESID 19 (E): N 120.673 120.673 124.270 -3.597 RESID 19 (E): HA 3.647 3.647 4.059 -0.412 RESID 19 (E): C 177.682 177.682 177.551 0.131 RESID 19 (E): CA 60.579 60.579 59.567 1.012 RESID 19 (E): CB 28.623 28.623 29.293 -0.670 RESID 19 (E): H 9.355 9.355 8.643 0.712 RESID 20 (E): N 117.979 117.979 119.165 -1.186 RESID 20 (E): HA 4.224 4.224 4.125 0.099 RESID 20 (E): C 179.454 179.454 178.797 0.657 RESID 20 (E): CA 59.251 59.251 58.873 0.378 RESID 20 (E): CB 29.715 29.715 28.987 0.728 RESID 20 (E): H 7.946 7.946 8.050 -0.104 RESID 21 (I): N 121.560 121.560 120.278 1.282 RESID 21 (I): HA 3.777 3.777 3.825 -0.048 RESID 21 (I): C 176.700 176.700 177.955 -1.255 RESID 21 (I): CA 61.978 61.978 62.886 -0.908 RESID 21 (I): CB 36.094 36.094 36.324 -0.230 RESID 21 (I): H 7.122 7.122 7.657 -0.535 RESID 22 (E): N 121.372 121.372 120.966 0.406 RESID 22 (E): HA 3.999 3.999 3.951 0.048 RESID 22 (E): C 178.416 178.416 178.631 -0.215 RESID 22 (E): CA 59.018 59.018 60.379 -1.361 RESID 22 (E): CB 28.152 28.152 29.265 -1.113 RESID 22 (E): H 8.017 8.017 8.485 -0.468 RESID 23 (N): N 114.717 114.717 118.069 -3.352 RESID 23 (N): HA 4.737 4.737 4.644 0.093 RESID 23 (N): C 177.565 177.565 178.004 -0.439 RESID 23 (N): CA 56.364 56.364 56.632 -0.268 RESID 23 (N): CB 38.806 38.806 38.403 0.403 RESID 23 (N): H 7.352 7.352 7.859 -0.507 RESID 24 (L): N 122.083 122.083 120.782 1.301 RESID 24 (L): HA 4.403 4.403 4.025 0.378 RESID 24 (L): C 178.487 178.487 179.144 -0.657 RESID 24 (L): CA 59.497 59.497 58.320 1.177 RESID 24 (L): CB 42.235 42.235 40.891 1.344 RESID 24 (L): H 8.232 8.232 7.596 0.636 RESID 25 (Y): N 118.898 118.898 119.750 -0.852 RESID 25 (Y): HA 4.075 4.075 4.127 -0.052 RESID 25 (Y): C 177.164 177.164 177.842 -0.678 RESID 25 (Y): CA 61.541 61.541 61.297 0.244 RESID 25 (Y): CB 37.534 37.534 38.168 -0.634 RESID 25 (Y): H 9.056 9.056 8.687 0.369 RESID 26 (R): N 119.000 119.000 118.890 0.110 RESID 26 (R): HA 3.358 3.358 3.436 -0.078 RESID 26 (R): C 179.709 179.709 178.935 0.774 RESID 26 (R): CA 60.269 60.269 59.310 0.959 RESID 26 (R): CB 28.594 28.594 29.568 -0.974 RESID 26 (R): H 7.672 7.672 8.113 -0.441 RESID 27 (F): N 119.640 119.640 120.111 -0.471 RESID 27 (F): HA 3.870 3.870 4.147 -0.277 RESID 27 (F): C 178.542 178.542 177.772 0.770 RESID 27 (F): CA 64.432 64.432 62.589 1.843 RESID 27 (F): CB 37.960 37.960 38.606 -0.646 RESID 27 (F): H 8.497 8.497 8.870 -0.373 RESID 28 (Q): N 120.400 120.400 119.118 1.282 RESID 28 (Q): HA 4.725 4.725 4.111 0.614 RESID 28 (Q): C 182.258 182.258 178.533 3.725 RESID 28 (Q): CA 58.963 58.963 58.681 0.282 RESID 28 (Q): CB 26.761 26.761 28.616 -1.855 RESID 28 (Q): H 8.995 8.995 8.612 0.383 RESID 29 (Q): N 122.649 122.649 117.384 5.265 RESID 29 (Q): HA 3.956 3.956 3.867 0.089 RESID 29 (Q): C 177.046 177.046 178.168 -1.122 RESID 29 (Q): CA 58.229 58.229 57.886 0.343 RESID 29 (Q): CB 29.211 29.211 28.023 1.188 RESID 29 (Q): H 8.728 8.728 7.997 0.731 RESID 30 (A): N 117.672 117.672 117.593 0.079 RESID 30 (A): HA 4.129 4.129 3.872 0.257 RESID 30 (A): C 175.371 175.371 176.691 -1.320 RESID 30 (A): CA 52.212 52.212 52.907 -0.695 RESID 30 (A): CB 19.196 19.196 18.742 0.454 RESID 30 (A): H 7.120 7.120 7.490 -0.370 RESID 31 (G): N 103.200 103.200 102.274 0.926 RESID 31 (G): C 173.625 173.625 173.425 0.200 RESID 31 (G): CA 45.308 45.308 44.687 0.621 RESID 31 (G): H 7.474 7.474 7.382 0.092 RESID 32 (Y): N 121.303 121.303 120.319 0.984 RESID 32 (Y): HA 4.937 4.937 4.939 -0.002 RESID 32 (Y): C 174.419 174.419 175.773 -1.354 RESID 32 (Y): CA 56.212 56.212 55.346 0.866 RESID 32 (Y): CB 42.414 42.414 40.225 2.188 RESID 32 (Y): H 8.403 8.403 7.882 0.521 RESID 33 (R): N 118.245 118.245 119.852 -1.607 RESID 33 (R): HA 3.951 3.951 4.013 -0.062 RESID 33 (R): C 175.618 175.618 175.160 0.458 RESID 33 (R): CA 60.574 60.574 57.360 3.214 RESID 33 (R): CB 31.985 31.985 30.685 1.300 RESID 33 (R): H 9.571 9.571 8.725 0.846 RESID 34 (D): N 105.630 105.630 115.064 -9.434 RESID 34 (D): HA 3.823 3.823 4.323 -0.500 RESID 34 (D): C 174.754 174.754 175.400 -0.646 RESID 34 (D): CA 52.265 52.265 52.934 -0.669 RESID 34 (D): CB 39.819 39.819 42.230 -2.411 RESID 34 (D): H 6.995 6.995 7.452 -0.457 RESID 35 (E): N 118.215 118.215 119.636 -1.421 RESID 35 (E): HA 2.903 2.903 3.600 -0.697 RESID 35 (E): C 177.043 177.043 178.378 -1.335 RESID 35 (E): CA 58.601 58.601 58.845 -0.244 RESID 35 (E): CB 30.113 30.113 29.136 0.978 RESID 35 (E): H 7.818 7.818 8.280 -0.462 RESID 36 (I): N 118.404 118.404 120.630 -2.226 RESID 36 (I): HA 3.421 3.421 3.524 -0.103 RESID 36 (I): C 179.143 179.143 177.988 1.155 RESID 36 (I): CA 64.460 64.460 65.661 -1.201 RESID 36 (I): CB 36.502 36.502 37.775 -1.273 RESID 36 (I): H 6.833 6.833 8.973 -2.140 RESID 37 (E): N 120.573 120.573 119.763 0.810 RESID 37 (E): HA 4.006 4.006 4.204 -0.198 RESID 37 (E): C 178.417 178.417 178.351 0.066 RESID 37 (E): CA 59.424 59.424 58.632 0.792 RESID 37 (E): CB 29.898 29.898 29.179 0.719 RESID 37 (E): H 8.463 8.463 7.836 0.627 RESID 38 (Y): N 117.942 117.942 120.858 -2.916 RESID 38 (Y): HA 3.483 3.483 3.090 0.393 RESID 38 (Y): C 176.772 176.772 177.361 -0.589 RESID 38 (Y): CA 62.767 62.767 60.956 1.811 RESID 38 (Y): CB 39.979 39.979 38.303 1.676 RESID 38 (Y): H 7.949 7.949 7.699 0.250 RESID 39 (K): N 115.539 115.539 117.841 -2.302 RESID 39 (K): HA 3.648 3.648 3.474 0.174 RESID 39 (K): C 179.543 179.543 179.088 0.455 RESID 39 (K): CA 60.647 60.647 59.785 0.862 RESID 39 (K): CB 32.223 32.223 32.011 0.212 RESID 39 (K): H 8.287 8.287 8.193 0.094 RESID 40 (Q): N 118.265 118.265 118.262 0.003 RESID 40 (Q): HA 4.011 4.011 3.933 0.078 RESID 40 (Q): C 178.263 178.263 177.837 0.426 RESID 40 (Q): CA 58.753 58.753 58.624 0.129 RESID 40 (Q): CB 28.576 28.576 28.629 -0.053 RESID 40 (Q): H 7.605 7.605 7.405 0.200 RESID 41 (V): N 118.627 118.627 119.326 -0.699 RESID 41 (V): HA 3.762 3.762 3.724 0.038 RESID 41 (V): C 178.092 178.092 177.436 0.656 RESID 41 (V): CA 65.709 65.709 65.307 0.402 RESID 41 (V): CB 32.642 32.642 31.773 0.869 RESID 41 (V): H 8.470 8.470 7.561 0.909 RESID 42 (K): N 115.117 115.117 116.440 -1.323 RESID 42 (K): HA 4.250 4.250 4.287 -0.037 RESID 42 (K): C 176.102 176.102 175.757 0.345 RESID 42 (K): CA 53.901 53.901 55.188 -1.287 RESID 42 (K): CB 31.165 31.165 32.379 -1.214 RESID 42 (K): H 8.263 8.263 7.452 0.811 RESID 43 (Q): N 116.108 116.108 116.400 -0.292 RESID 43 (Q): HA 3.968 3.968 3.920 0.048 RESID 43 (Q): C 175.125 175.125 175.074 0.051 RESID 43 (Q): CA 56.555 56.555 56.476 0.079 RESID 43 (Q): CB 25.912 25.912 26.347 -0.435 RESID 43 (Q): H 7.717 7.717 7.798 -0.081 RESID 44 (V): N 110.285 110.285 114.119 -3.834 RESID 44 (V): HA 4.558 4.558 4.424 0.134 RESID 44 (V): C 175.431 175.431 174.085 1.346 RESID 44 (V): CA 59.240 59.240 58.991 0.249 RESID 44 (V): CB 34.732 34.732 34.351 0.381 RESID 44 (V): H 6.817 6.817 7.591 -0.774 RESID 45 (A): N 123.422 123.422 121.859 1.563 RESID 45 (A): HA 4.355 4.355 4.580 -0.225 RESID 45 (A): C 177.543 177.543 176.593 0.950 RESID 45 (A): CA 52.821 52.821 51.885 0.936 RESID 45 (A): CB 19.812 19.812 18.993 0.819 RESID 45 (A): H 8.571 8.571 8.180 0.391 RESID 46 (M): N 114.808 114.808 119.274 -4.466 RESID 46 (M): HA 4.724 4.724 4.668 0.056 RESID 46 (M): C 173.698 173.698 174.220 -0.522 RESID 46 (M): CA 54.230 54.230 55.067 -0.837 RESID 46 (M): CB 34.793 34.793 36.325 -1.532 RESID 46 (M): H 7.657 7.657 7.743 -0.086 RESID 47 (V): N 120.757 120.757 122.016 -1.259 RESID 47 (V): HA 4.279 4.279 4.431 -0.152 RESID 47 (V): C 174.985 174.985 174.860 0.125 RESID 47 (V): CA 61.036 61.036 61.166 -0.130 RESID 47 (V): CB 33.826 33.826 33.870 -0.043 RESID 47 (V): H 8.459 8.459 8.506 -0.047 RESID 48 (D): N 126.251 126.251 127.076 -0.825 RESID 48 (D): HA 4.473 4.473 4.546 -0.073 RESID 48 (D): C 175.819 175.819 175.176 0.643 RESID 48 (D): CA 55.472 55.472 54.289 1.183 RESID 48 (D): CB 42.134 42.134 41.253 0.881 RESID 48 (D): H 8.929 8.929 8.646 0.283 RESID 49 (R): N 122.995 122.995 122.384 0.611 RESID 49 (R): HA 4.759 4.759 5.365 -0.606 RESID 49 (R): C 176.363 176.363 175.318 1.045 RESID 49 (R): CA 54.614 54.614 54.286 0.328 RESID 49 (R): CB 34.470 34.470 34.402 0.068 RESID 49 (R): H 8.534 8.534 8.078 0.456 RESID 50 (W): N 125.191 125.191 121.436 3.755 RESID 50 (W): HA 4.664 4.664 5.146 -0.482 RESID 50 (W): CA 55.595 55.595 55.661 -0.066 RESID 50 (W): CB 29.113 29.113 29.609 -0.496 RESID 50 (W): H 9.111 9.111 8.435 0.676 RESID 51 (P): HA 4.345 4.345 4.251 0.094 RESID 51 (P): C 178.698 178.698 177.432 1.266 RESID 51 (P): CA 64.574 64.574 65.317 -0.743 RESID 51 (P): CB 32.163 32.163 32.073 0.090 RESID 52 (E): N 116.570 116.570 118.478 -1.908 RESID 52 (E): HA 3.970 3.970 4.167 -0.197 RESID 52 (E): C 178.031 178.031 177.880 0.151 RESID 52 (E): CA 60.758 60.758 58.749 2.009 RESID 52 (E): CB 29.614 29.614 29.652 -0.038 RESID 52 (E): H 9.951 9.951 8.862 1.089 RESID 53 (T): N 103.788 103.788 107.637 -3.849 RESID 53 (T): HA 4.135 4.135 4.283 -0.148 RESID 53 (T): C 175.731 175.731 175.335 0.396 RESID 53 (T): CA 60.427 60.427 62.258 -1.831 RESID 53 (T): CB 70.762 70.762 71.329 -0.566 RESID 53 (T): H 7.120 7.120 7.621 -0.501 RESID 54 (G): N 109.195 109.195 111.536 -2.341 RESID 54 (G): C 174.593 174.593 173.379 1.214 RESID 54 (G): CA 45.748 45.748 45.023 0.725 RESID 54 (G): H 8.227 8.227 8.334 -0.107 RESID 55 (Y): N 119.038 119.038 119.393 -0.355 RESID 55 (Y): HA 5.705 5.705 4.604 1.101 RESID 55 (Y): C 177.556 177.556 176.208 1.348 RESID 55 (Y): CA 53.730 53.730 56.942 -3.212 RESID 55 (Y): CB 38.741 38.741 39.103 -0.362 RESID 55 (Y): H 7.353 7.353 7.364 -0.011 RESID 56 (V): N 120.089 120.089 121.226 -1.137 RESID 56 (V): HA 3.613 3.613 3.963 -0.350 RESID 56 (V): C 174.564 174.564 176.628 -2.064 RESID 56 (V): CA 64.767 64.767 64.388 0.379 RESID 56 (V): CB 32.767 32.767 31.614 1.153 RESID 56 (V): H 8.252 8.252 8.934 -0.682 RESID 57 (K): N 127.233 127.233 128.662 -1.429 RESID 57 (K): HA 4.448 4.448 4.733 -0.285 RESID 57 (K): C 175.256 175.256 176.324 -1.068 RESID 57 (K): CA 57.983 57.983 59.201 -1.218 RESID 57 (K): CB 35.250 35.250 33.689 1.561 RESID 57 (K): H 9.005 9.005 9.166 -0.161 RESID 58 (K): N 115.918 115.918 114.701 1.217 RESID 58 (K): HA 5.370 5.370 5.138 0.232 RESID 58 (K): C 174.030 174.030 175.036 -1.006 RESID 58 (K): CA 54.854 54.854 55.152 -0.298 RESID 58 (K): CB 35.823 35.823 36.251 -0.428 RESID 58 (K): H 6.921 6.921 7.499 -0.578 RESID 59 (L): N 121.666 121.666 122.035 -0.369 RESID 59 (L): HA 4.649 4.649 4.536 0.113 RESID 59 (L): C 174.451 174.451 174.828 -0.377 RESID 59 (L): CA 53.472 53.472 54.114 -0.642 RESID 59 (L): CB 46.939 46.939 46.307 0.632 RESID 59 (L): H 8.793 8.793 9.087 -0.294 RESID 60 (Q): N 121.710 121.710 123.574 -1.864 RESID 60 (Q): HA 4.436 4.436 4.198 0.238 RESID 60 (Q): C 176.636 176.636 175.384 1.252 RESID 60 (Q): CA 54.917 54.917 56.024 -1.107 RESID 60 (Q): CB 30.336 30.336 29.549 0.787 RESID 60 (Q): H 8.879 8.879 8.686 0.193 RESID 61 (R): N 126.172 126.172 124.638 1.534 RESID 61 (R): HA 4.543 4.543 4.448 0.095 RESID 61 (R): C 178.315 178.315 177.866 0.449 RESID 61 (R): CA 57.573 57.573 55.064 2.509 RESID 61 (R): CB 31.901 31.901 30.890 1.011 RESID 61 (R): H 9.387 9.387 8.644 0.743 RESID 62 (R): N 123.754 123.754 120.033 3.721 RESID 62 (R): HA 3.868 3.868 4.076 -0.208 RESID 62 (R): C 176.508 176.508 176.319 0.189 RESID 62 (R): CA 59.863 59.863 58.203 1.660 RESID 62 (R): CB 29.464 29.464 29.872 -0.408 RESID 62 (R): H 9.385 9.385 8.192 1.193 RESID 63 (D): N 116.155 116.155 117.244 -1.089 RESID 63 (D): HA 4.431 4.431 4.706 -0.275 RESID 63 (D): C 176.163 176.163 175.554 0.609 RESID 63 (D): CA 53.186 53.186 53.783 -0.597 RESID 63 (D): CB 39.756 39.756 40.236 -0.480 RESID 63 (D): H 7.505 7.505 8.060 -0.555 RESID 64 (N): N 110.183 110.183 112.313 -2.130 RESID 64 (N): HA 4.087 4.087 4.286 -0.199 RESID 64 (N): C 175.432 175.432 173.625 1.807 RESID 64 (N): CA 55.430 55.430 54.477 0.952 RESID 64 (N): CB 36.034 36.034 36.528 -0.494 RESID 64 (N): H 7.791 7.791 8.441 -0.650 RESID 65 (T): N 112.736 112.736 111.510 1.226 RESID 65 (T): HA 4.414 4.414 4.391 0.023 RESID 65 (T): C 173.653 173.653 174.136 -0.483 RESID 65 (T): CA 62.342 62.342 61.686 0.656 RESID 65 (T): CB 70.946 70.946 68.944 2.002 RESID 65 (T): H 7.921 7.921 7.538 0.383 RESID 66 (F): N 118.850 118.850 125.559 -6.709 RESID 66 (F): HA 5.144 5.144 4.319 0.825 RESID 66 (F): C 174.762 174.762 175.234 -0.472 RESID 66 (F): CA 58.479 58.479 59.343 -0.864 RESID 66 (F): CB 42.263 42.263 39.600 2.663 RESID 66 (F): H 8.926 8.926 8.911 0.015 RESID 67 (F): N 124.259 124.259 126.584 -2.325 RESID 67 (F): HA 4.664 4.664 4.747 -0.083 RESID 67 (F): C 173.553 173.553 173.175 0.378 RESID 67 (F): CA 55.904 55.904 56.246 -0.342 RESID 67 (F): CB 42.337 42.337 42.027 0.310 RESID 67 (F): H 9.142 9.142 8.858 0.284 RESID 68 (Y): N 122.881 122.881 126.764 -3.883 RESID 68 (Y): HA 4.871 4.871 4.455 0.416 RESID 68 (Y): C 174.835 174.835 175.104 -0.269 RESID 68 (Y): CA 57.393 57.393 58.732 -1.339 RESID 68 (Y): CB 40.189 40.189 38.968 1.221 RESID 68 (Y): H 8.064 8.064 8.159 -0.095 RESID 69 (Y): N 118.675 118.675 123.728 -5.053 RESID 69 (Y): HA 5.025 5.025 4.779 0.246 RESID 69 (Y): C 177.181 177.181 175.163 2.018 RESID 69 (Y): CA 56.912 56.912 57.149 -0.237 RESID 69 (Y): CB 43.423 43.423 41.719 1.704 RESID 69 (Y): H 8.384 8.384 8.810 -0.426 RESID 70 (N): N 122.917 122.917 120.092 2.825 RESID 70 (N): HA 4.795 4.795 4.848 -0.053 RESID 70 (N): C 175.433 175.433 176.045 -0.612 RESID 70 (N): CA 53.359 53.359 52.384 0.975 RESID 70 (N): CB 39.377 39.377 39.436 -0.059 RESID 70 (N): H 9.832 9.832 8.776 1.056 RESID 71 (K): N 123.116 123.116 122.597 0.519 RESID 71 (K): HA 2.239 2.239 4.248 -2.009 RESID 71 (K): C 175.495 175.495 177.551 -2.056 RESID 71 (K): CA 58.421 58.421 58.298 0.123 RESID 71 (K): CB 32.077 32.077 31.991 0.086 RESID 71 (K): H 8.047 8.047 8.682 -0.635 RESID 72 (E): N 113.242 113.242 120.216 -6.974 RESID 72 (E): HA 4.378 4.378 4.347 0.031 RESID 72 (E): C 175.018 175.018 176.255 -1.237 RESID 72 (E): CA 54.807 54.807 55.397 -0.590 RESID 72 (E): CB 30.432 30.432 28.110 2.322 RESID 72 (E): H 7.335 7.335 8.410 -1.075 RESID 73 (R): N 118.120 118.120 120.932 -2.812 RESID 73 (R): HA 3.354 3.354 3.900 -0.546 RESID 73 (R): C 175.859 175.859 176.124 -0.265 RESID 73 (R): CA 57.674 57.674 57.272 0.402 RESID 73 (R): CB 31.134 31.134 30.088 1.046 RESID 73 (R): H 8.174 8.174 7.922 0.252 RESID 74 (E): N 127.360 127.360 124.447 2.913 RESID 74 (E): HA 4.493 4.493 4.206 0.287 RESID 74 (E): C 176.415 176.415 175.320 1.095 RESID 74 (E): CA 57.061 57.061 55.545 1.516 RESID 74 (E): CB 33.462 33.462 29.422 4.040 RESID 74 (E): H 10.788 10.788 8.552 2.236 RESID 75 (C): N 123.441 123.441 119.221 4.220 RESID 75 (C): HA 3.476 3.476 4.434 -0.958 RESID 75 (C): C 174.198 174.198 173.679 0.519 RESID 75 (C): CA 59.022 59.022 58.248 0.774 RESID 75 (C): CB 26.222 26.222 28.264 -2.042 RESID 75 (C): H 9.198 9.198 7.409 1.789 RESID 76 (E): N 131.177 131.177 125.351 5.826 RESID 76 (E): HA 3.995 3.995 4.305 -0.310 RESID 76 (E): C 177.122 177.122 175.853 1.269 RESID 76 (E): CA 56.816 56.816 54.834 1.982 RESID 76 (E): CB 30.668 30.668 32.611 -1.943 RESID 76 (E): H 8.452 8.452 8.046 0.406 RESID 77 (D): N 123.154 123.154 120.922 2.232 RESID 77 (D): HA 4.336 4.336 4.436 -0.100 RESID 77 (D): C 179.545 179.545 177.798 1.747 RESID 77 (D): CA 58.610 58.610 57.307 1.303 RESID 77 (D): CB 39.949 39.949 40.505 -0.556 RESID 77 (D): H 9.067 9.067 8.871 0.196 RESID 78 (K): N 116.055 116.055 118.022 -1.967 RESID 78 (K): HA 4.298 4.298 4.048 0.250 RESID 78 (K): C 176.146 176.146 178.972 -2.826 RESID 78 (K): CA 58.484 58.484 59.416 -0.932 RESID 78 (K): CB 31.840 31.840 32.058 -0.218 RESID 78 (K): H 8.664 8.664 8.334 0.330 RESID 79 (E): N 117.481 117.481 119.303 -1.822 RESID 79 (E): HA 4.447 4.447 4.201 0.246 RESID 79 (E): C 177.666 177.666 178.949 -1.283 RESID 79 (E): CA 55.605 55.605 58.661 -3.056 RESID 79 (E): CB 30.988 30.988 29.445 1.543 RESID 79 (E): H 7.735 7.735 8.114 -0.379 RESID 80 (V): N 121.192 121.192 120.372 0.820 RESID 80 (V): HA 3.243 3.243 3.659 -0.416 RESID 80 (V): C 176.731 176.731 178.174 -1.443 RESID 80 (V): CA 66.875 66.875 66.196 0.679 RESID 80 (V): CB 32.173 32.173 31.206 0.967 RESID 80 (V): H 7.274 7.274 7.759 -0.485 RESID 81 (H): N 112.861 112.861 116.519 -3.658 RESID 81 (H): HA 4.648 4.648 4.418 0.230 RESID 81 (H): C 175.330 175.330 177.510 -2.180 RESID 81 (H): CA 57.747 57.747 59.164 -1.417 RESID 81 (H): CB 29.180 29.180 29.754 -0.574 RESID 81 (H): H 8.157 8.157 7.775 0.382 RESID 82 (K): N 117.850 117.850 118.441 -0.591 RESID 82 (K): HA 4.011 4.011 4.269 -0.258 RESID 82 (K): C 177.430 177.430 176.711 0.719 RESID 82 (K): CA 56.591 56.591 58.418 -1.827 RESID 82 (K): CB 33.083 33.083 33.436 -0.353 RESID 82 (K): H 7.264 7.264 7.594 -0.330 RESID 83 (V): N 123.619 123.619 119.117 4.502 RESID 83 (V): HA 3.880 3.880 4.047 -0.167 RESID 83 (V): C 175.239 175.239 174.801 0.438 RESID 83 (V): CA 63.812 63.812 62.870 0.942 RESID 83 (V): CB 31.548 31.548 32.899 -1.351 RESID 83 (V): H 8.126 8.126 8.273 -0.147 RESID 84 (K): N 128.994 128.994 126.443 2.551 RESID 84 (K): HA 4.453 4.453 4.745 -0.292 RESID 84 (K): C 174.399 174.399 175.515 -1.116 RESID 84 (K): CA 55.817 55.817 54.686 1.131 RESID 84 (K): CB 34.106 34.106 35.006 -0.900 RESID 84 (K): H 9.031 9.031 8.122 0.909 RESID 85 (V): N 120.723 120.723 121.599 -0.876 RESID 85 (V): HA 4.030 4.030 4.539 -0.509 RESID 85 (V): C 175.482 175.482 175.079 0.403 RESID 85 (V): CA 61.642 61.642 60.619 1.023 RESID 85 (V): CB 32.488 32.488 34.108 -1.620 RESID 85 (V): H 8.299 8.299 9.183 -0.884 RESID 86 (Y): N 126.214 126.214 128.292 -2.078 RESID 86 (Y): HA 4.726 4.726 4.963 -0.237 RESID 86 (Y): C 175.214 175.214 175.000 0.214 RESID 86 (Y): CA 58.540 58.540 55.550 2.990 RESID 86 (Y): CB 41.052 41.052 39.110 1.942 RESID 86 (Y): H 8.077 8.077 8.897 -0.820 RESID 87 (V): N 123.680 123.680 119.983 3.697 RESID 87 (V): HA 4.196 4.196 4.198 -0.002 RESID 87 (V): C 174.322 174.322 173.964 0.358 RESID 87 (V): CA 61.901 61.901 60.417 1.484 RESID 87 (V): CB 33.779 33.779 33.372 0.407 RESID 87 (V): H 8.133 8.133 8.754 -0.621 N HA C CA CB H RESID 0 (M): -2.373 -0.382 0.230 0.237 -2.458 -0.138 RESID 1 (M): -1.767 -0.197 -0.798 0.861 0.203 -0.204 RESID 2 (A): -2.304 0.010 -0.694 0.434 -0.113 -0.020 RESID 3 (T): -2.743 0.178 -0.670 -1.276 0.919 -0.080 RESID 4 (S): 1.517 0.121 0.503 -0.546 0.894 0.078 RESID 5 (D): 3.371 0.060 -0.501 -0.100 -0.279 0.498 RESID 6 (V): -1.563 -0.094 -0.259 0.122 0.138 -0.337 RESID 7 (K): -3.479 ----- ----- -0.515 0.583 -0.142 RESID 8 (P): ----- -0.683 0.160 -0.147 -0.317 ----- RESID 9 (K): 1.870 -0.140 0.195 0.290 0.314 0.629 RESID 10 (S): -1.746 -0.147 -0.451 -0.601 -1.377 0.057 RESID 11 (I): 1.066 -0.178 0.250 -0.184 -0.820 -0.314 RESID 12 (S): 1.579 -0.144 -0.262 0.548 0.084 -0.427 RESID 13 (R): 0.152 0.284 1.444 -0.999 -0.156 -0.138 RESID 14 (A): -0.718 -0.126 -0.540 0.224 0.247 0.365 RESID 15 (K): -2.922 0.198 -0.194 -0.823 1.557 -0.003 RESID 16 (K): -1.878 0.114 -0.529 0.097 1.065 0.034 RESID 17 (W): -3.139 -0.706 -0.118 2.143 -0.884 1.011 RESID 18 (S): 0.012 0.041 -2.301 0.623 1.109 -1.275 RESID 19 (E): -3.597 -0.412 0.131 1.012 -0.670 0.712 RESID 20 (E): -1.186 0.099 0.657 0.378 0.728 -0.104 RESID 21 (I): 1.282 -0.048 -1.255 -0.908 -0.230 -0.535 RESID 22 (E): 0.406 0.048 -0.215 -1.361 -1.113 -0.468 RESID 23 (N): -3.352 0.093 -0.439 -0.268 0.403 -0.507 RESID 24 (L): 1.301 0.378 -0.657 1.177 1.344 0.636 RESID 25 (Y): -0.852 -0.052 -0.678 0.244 -0.634 0.369 RESID 26 (R): 0.110 -0.078 0.774 0.959 -0.974 -0.441 RESID 27 (F): -0.471 -0.277 0.770 1.843 -0.646 -0.373 RESID 28 (Q): 1.282 0.614 3.725 0.282 -1.855 0.383 RESID 29 (Q): 5.265 0.089 -1.122 0.343 1.188 0.731 RESID 30 (A): 0.079 0.257 -1.320 -0.695 0.454 -0.370 RESID 31 (G): 0.926 ----- 0.200 0.621 ----- 0.092 RESID 32 (Y): 0.984 -0.002 -1.354 0.866 2.188 0.521 RESID 33 (R): -1.607 -0.062 0.458 3.214 1.300 0.846 RESID 34 (D): -9.434 -0.500 -0.646 -0.669 -2.411 -0.457 RESID 35 (E): -1.421 -0.697 -1.335 -0.244 0.978 -0.462 RESID 36 (I): -2.226 -0.103 1.155 -1.201 -1.273 -2.140 RESID 37 (E): 0.810 -0.198 0.066 0.792 0.719 0.627 RESID 38 (Y): -2.916 0.393 -0.589 1.811 1.676 0.250 RESID 39 (K): -2.302 0.174 0.455 0.862 0.212 0.094 RESID 40 (Q): 0.003 0.078 0.426 0.129 -0.053 0.200 RESID 41 (V): -0.699 0.038 0.656 0.402 0.869 0.909 RESID 42 (K): -1.323 -0.037 0.345 -1.287 -1.214 0.811 RESID 43 (Q): -0.292 0.048 0.051 0.079 -0.435 -0.081 RESID 44 (V): -3.834 0.134 1.346 0.249 0.381 -0.774 RESID 45 (A): 1.563 -0.225 0.950 0.936 0.819 0.391 RESID 46 (M): -4.466 0.056 -0.522 -0.837 -1.532 -0.086 RESID 47 (V): -1.259 -0.152 0.125 -0.130 -0.043 -0.047 RESID 48 (D): -0.825 -0.073 0.643 1.183 0.881 0.283 RESID 49 (R): 0.611 -0.606 1.045 0.328 0.068 0.456 RESID 50 (W): 3.755 -0.482 ----- -0.066 -0.496 0.676 RESID 51 (P): ----- 0.094 1.266 -0.743 0.090 ----- RESID 52 (E): -1.908 -0.197 0.151 2.009 -0.038 1.089 RESID 53 (T): -3.849 -0.148 0.396 -1.831 -0.566 -0.501 RESID 54 (G): -2.341 ----- 1.214 0.725 ----- -0.107 RESID 55 (Y): -0.355 1.101 1.348 -3.212 -0.362 -0.011 RESID 56 (V): -1.137 -0.350 -2.064 0.379 1.153 -0.682 RESID 57 (K): -1.429 -0.285 -1.068 -1.218 1.561 -0.161 RESID 58 (K): 1.217 0.232 -1.006 -0.298 -0.428 -0.578 RESID 59 (L): -0.369 0.113 -0.377 -0.642 0.632 -0.294 RESID 60 (Q): -1.864 0.238 1.252 -1.107 0.787 0.193 RESID 61 (R): 1.534 0.095 0.449 2.509 1.011 0.743 RESID 62 (R): 3.721 -0.208 0.189 1.660 -0.408 1.193 RESID 63 (D): -1.089 -0.275 0.609 -0.597 -0.480 -0.555 RESID 64 (N): -2.130 -0.199 1.807 0.952 -0.494 -0.650 RESID 65 (T): 1.226 0.023 -0.483 0.656 2.002 0.383 RESID 66 (F): -6.709 0.825 -0.472 -0.864 2.663 0.015 RESID 67 (F): -2.325 -0.083 0.378 -0.342 0.310 0.284 RESID 68 (Y): -3.883 0.416 -0.269 -1.339 1.221 -0.095 RESID 69 (Y): -5.053 0.246 2.018 -0.237 1.704 -0.426 RESID 70 (N): 2.825 -0.053 -0.612 0.975 -0.059 1.056 RESID 71 (K): 0.519 -2.009 -2.056 0.123 0.086 -0.635 RESID 72 (E): -6.974 0.031 -1.237 -0.590 2.322 -1.075 RESID 73 (R): -2.812 -0.546 -0.265 0.402 1.046 0.252 RESID 74 (E): 2.913 0.287 1.095 1.516 4.040 2.236 RESID 75 (C): 4.220 -0.958 0.519 0.774 -2.042 1.789 RESID 76 (E): 5.826 -0.310 1.269 1.982 -1.943 0.406 RESID 77 (D): 2.232 -0.100 1.747 1.303 -0.556 0.196 RESID 78 (K): -1.967 0.250 -2.826 -0.932 -0.218 0.330 RESID 79 (E): -1.822 0.246 -1.283 -3.056 1.543 -0.379 RESID 80 (V): 0.820 -0.416 -1.443 0.679 0.967 -0.485 RESID 81 (H): -3.658 0.230 -2.180 -1.417 -0.574 0.382 RESID 82 (K): -0.591 -0.258 0.719 -1.827 -0.353 -0.330 RESID 83 (V): 4.502 -0.167 0.438 0.942 -1.351 -0.147 RESID 84 (K): 2.551 -0.292 -1.116 1.131 -0.900 0.909 RESID 85 (V): -0.876 -0.509 0.403 1.023 -1.620 -0.884 RESID 86 (Y): -2.078 -0.237 0.214 2.990 1.942 -0.820 RESID 87 (V): 3.697 -0.002 0.358 1.484 0.407 -0.621 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 86 Average Difference: 0.653 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 90 Average Difference: 0.068 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 86 Average Difference: 0.019 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 89 Average Difference: -0.145 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 87 Average Difference: -0.173 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 86 Average Difference: -0.044 +/- 0.654 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.764 -0.634 RESID -1 (H): CA 54.849 54.849 56.373 -1.524 RESID -1 (H): CB 31.673 31.673 30.330 1.343 RESID 0 (M): N 120.413 120.413 120.181 0.232 RESID 0 (M): HA 4.350 4.350 4.522 -0.172 RESID 0 (M): C 175.829 175.829 174.308 1.521 RESID 0 (M): CA 55.134 55.134 55.991 -0.857 RESID 0 (M): CB 32.391 32.391 33.182 -0.791 RESID 0 (M): H 8.332 8.332 7.712 0.620 RESID 1 (M): N 121.120 121.120 122.760 -1.640 RESID 1 (M): HA 4.443 4.443 4.803 -0.360 RESID 1 (M): C 175.772 175.772 175.883 -0.111 RESID 1 (M): CA 55.446 55.446 54.822 0.624 RESID 1 (M): CB 32.774 32.774 34.628 -1.854 RESID 1 (M): H 8.287 8.287 8.045 0.242 RESID 2 (A): N 125.673 125.673 126.590 -0.917 RESID 2 (A): HA 4.367 4.367 4.395 -0.028 RESID 2 (A): C 177.821 177.821 177.143 0.678 RESID 2 (A): CA 52.568 52.568 52.267 0.301 RESID 2 (A): CB 19.237 19.237 19.395 -0.158 RESID 2 (A): H 8.373 8.373 8.371 0.002 RESID 3 (T): N 113.038 113.038 113.292 -0.254 RESID 3 (T): HA 4.354 4.354 4.606 -0.252 RESID 3 (T): C 174.577 174.577 173.371 1.206 RESID 3 (T): CA 61.679 61.679 61.373 0.306 RESID 3 (T): CB 69.864 69.864 70.427 -0.563 RESID 3 (T): H 8.099 8.099 8.008 0.091 RESID 4 (S): N 117.235 117.235 116.209 1.026 RESID 4 (S): HA 4.440 4.440 4.691 -0.251 RESID 4 (S): C 173.887 173.887 172.571 1.316 RESID 4 (S): CA 58.314 58.314 57.805 0.509 RESID 4 (S): CB 63.951 63.951 65.657 -1.706 RESID 4 (S): H 8.238 8.238 8.303 -0.065 RESID 5 (D): N 122.543 122.543 121.787 0.756 RESID 5 (D): HA 4.583 4.583 4.811 -0.228 RESID 5 (D): C 175.690 175.690 175.395 0.295 RESID 5 (D): CA 54.146 54.146 54.358 -0.212 RESID 5 (D): CB 41.166 41.166 42.447 -1.281 RESID 5 (D): H 8.321 8.321 8.493 -0.172 RESID 6 (V): N 121.235 121.235 125.163 -3.928 RESID 6 (V): HA 4.098 4.098 3.980 0.118 RESID 6 (V): C 175.211 175.211 175.923 -0.712 RESID 6 (V): CA 62.322 62.322 62.684 -0.362 RESID 6 (V): CB 32.581 32.581 32.554 0.027 RESID 6 (V): H 7.942 7.942 8.253 -0.311 RESID 7 (K): N 125.356 125.356 128.812 -3.456 RESID 7 (K): CA 53.311 53.311 54.432 -1.121 RESID 7 (K): CB 33.494 33.494 31.556 1.938 RESID 7 (K): H 8.383 8.383 8.430 -0.047 RESID 8 (P): HA 3.959 3.959 4.610 -0.651 RESID 8 (P): C 176.346 176.346 176.256 0.090 RESID 8 (P): CA 62.993 62.993 63.014 -0.021 RESID 8 (P): CB 32.003 32.003 32.438 -0.435 RESID 9 (K): N 122.609 122.609 120.813 1.796 RESID 9 (K): HA 4.287 4.287 4.380 -0.093 RESID 9 (K): C 177.164 177.164 176.698 0.466 RESID 9 (K): CA 57.222 57.222 57.235 -0.013 RESID 9 (K): CB 33.962 33.962 33.702 0.260 RESID 9 (K): H 9.393 9.393 8.536 0.857 RESID 10 (S): N 111.655 111.655 112.500 -0.845 RESID 10 (S): HA 4.563 4.563 4.693 -0.130 RESID 10 (S): C 171.697 171.697 172.093 -0.396 RESID 10 (S): CA 57.614 57.614 58.155 -0.541 RESID 10 (S): CB 64.687 64.687 66.545 -1.858 RESID 10 (S): H 7.846 7.846 7.782 0.064 RESID 11 (I): N 121.054 121.054 120.130 0.924 RESID 11 (I): HA 4.531 4.531 4.852 -0.321 RESID 11 (I): C 175.460 175.460 175.187 0.273 RESID 11 (I): CA 60.794 60.794 60.695 0.099 RESID 11 (I): CB 41.105 41.105 40.976 0.129 RESID 11 (I): H 8.128 8.128 8.299 -0.171 RESID 12 (S): N 122.340 122.340 120.360 1.980 RESID 12 (S): HA 4.757 4.757 4.920 -0.163 RESID 12 (S): C 172.771 172.771 172.716 0.055 RESID 12 (S): CA 56.498 56.498 56.191 0.307 RESID 12 (S): CB 65.418 65.418 65.852 -0.434 RESID 12 (S): H 8.782 8.782 9.191 -0.409 RESID 13 (R): N 119.603 119.603 120.391 -0.788 RESID 13 (R): HA 4.876 4.876 4.635 0.241 RESID 13 (R): C 176.720 176.720 175.863 0.857 RESID 13 (R): CA 54.308 54.308 54.933 -0.625 RESID 13 (R): CB 31.754 31.754 31.633 0.121 RESID 13 (R): H 8.374 8.374 8.555 -0.181 RESID 14 (A): N 127.004 127.004 128.194 -1.190 RESID 14 (A): HA 4.110 4.110 4.291 -0.181 RESID 14 (A): C 176.523 176.523 177.055 -0.532 RESID 14 (A): CA 52.542 52.542 52.117 0.424 RESID 14 (A): CB 20.087 20.087 19.689 0.398 RESID 14 (A): H 8.725 8.725 8.788 -0.063 RESID 15 (K): N 117.157 117.157 120.658 -3.501 RESID 15 (K): HA 4.372 4.372 4.274 0.098 RESID 15 (K): C 176.383 176.383 177.249 -0.866 RESID 15 (K): CA 56.626 56.626 57.585 -0.959 RESID 15 (K): CB 34.610 34.610 33.064 1.546 RESID 15 (K): H 8.518 8.518 8.662 -0.144 RESID 16 (K): N 116.265 116.265 117.705 -1.440 RESID 16 (K): HA 4.575 4.575 4.485 0.090 RESID 16 (K): C 174.584 174.584 174.980 -0.396 RESID 16 (K): CA 54.694 54.694 54.618 0.076 RESID 16 (K): CB 35.604 35.604 34.724 0.880 RESID 16 (K): H 7.429 7.429 7.473 -0.044 RESID 17 (W): N 123.638 123.638 121.388 2.250 RESID 17 (W): HA 3.785 3.785 4.671 -0.886 RESID 17 (W): C 174.781 174.781 174.779 0.002 RESID 17 (W): CA 61.877 61.877 57.728 4.149 RESID 17 (W): CB 28.921 28.921 29.658 -0.737 RESID 17 (W): H 9.412 9.412 8.628 0.784 RESID 18 (S): N 119.926 119.926 120.439 -0.513 RESID 18 (S): HA 3.831 3.831 3.989 -0.158 RESID 18 (S): C 172.100 172.100 174.033 -1.933 RESID 18 (S): CA 56.830 56.830 56.082 0.748 RESID 18 (S): CB 66.241 66.241 66.695 -0.454 RESID 18 (S): H 6.081 6.081 7.981 -1.900 RESID 19 (E): N 120.673 120.673 124.073 -3.400 RESID 19 (E): HA 3.647 3.647 3.891 -0.244 RESID 19 (E): C 177.682 177.682 178.055 -0.373 RESID 19 (E): CA 60.579 60.579 59.979 0.600 RESID 19 (E): CB 28.623 28.623 29.745 -1.122 RESID 19 (E): H 9.355 9.355 8.696 0.659 RESID 20 (E): N 117.979 117.979 117.938 0.041 RESID 20 (E): HA 4.224 4.224 4.091 0.133 RESID 20 (E): C 179.454 179.454 178.758 0.696 RESID 20 (E): CA 59.251 59.251 59.098 0.153 RESID 20 (E): CB 29.715 29.715 29.396 0.319 RESID 20 (E): H 7.946 7.946 8.489 -0.543 RESID 21 (I): N 121.560 121.560 120.278 1.282 RESID 21 (I): HA 3.777 3.777 3.835 -0.058 RESID 21 (I): C 176.700 176.700 177.813 -1.113 RESID 21 (I): CA 61.978 61.978 63.053 -1.075 RESID 21 (I): CB 36.094 36.094 36.552 -0.458 RESID 21 (I): H 7.122 7.122 8.324 -1.202 RESID 22 (E): N 121.372 121.372 120.876 0.496 RESID 22 (E): HA 3.999 3.999 3.949 0.050 RESID 22 (E): C 178.416 178.416 178.683 -0.267 RESID 22 (E): CA 59.018 59.018 60.380 -1.362 RESID 22 (E): CB 28.152 28.152 29.313 -1.161 RESID 22 (E): H 8.017 8.017 8.040 -0.023 RESID 23 (N): N 114.717 114.717 118.265 -3.548 RESID 23 (N): HA 4.737 4.737 4.622 0.115 RESID 23 (N): C 177.565 177.565 177.971 -0.406 RESID 23 (N): CA 56.364 56.364 56.446 -0.082 RESID 23 (N): CB 38.806 38.806 38.638 0.168 RESID 23 (N): H 7.352 7.352 7.845 -0.493 RESID 24 (L): N 122.083 122.083 120.809 1.274 RESID 24 (L): HA 4.403 4.403 3.999 0.404 RESID 24 (L): C 178.487 178.487 179.179 -0.692 RESID 24 (L): CA 59.497 59.497 58.218 1.278 RESID 24 (L): CB 42.235 42.235 41.901 0.334 RESID 24 (L): H 8.232 8.232 7.896 0.336 RESID 25 (Y): N 118.898 118.898 120.216 -1.318 RESID 25 (Y): HA 4.075 4.075 4.168 -0.093 RESID 25 (Y): C 177.164 177.164 177.671 -0.507 RESID 25 (Y): CA 61.541 61.541 61.207 0.334 RESID 25 (Y): CB 37.534 37.534 38.336 -0.802 RESID 25 (Y): H 9.056 9.056 8.857 0.199 RESID 26 (R): N 119.000 119.000 118.716 0.284 RESID 26 (R): HA 3.358 3.358 3.498 -0.140 RESID 26 (R): C 179.709 179.709 178.781 0.928 RESID 26 (R): CA 60.269 60.269 59.536 0.733 RESID 26 (R): CB 28.594 28.594 29.560 -0.966 RESID 26 (R): H 7.672 7.672 8.038 -0.366 RESID 27 (F): N 119.640 119.640 119.544 0.096 RESID 27 (F): HA 3.870 3.870 4.112 -0.242 RESID 27 (F): C 178.542 178.542 177.935 0.607 RESID 27 (F): CA 64.432 64.432 62.463 1.969 RESID 27 (F): CB 37.960 37.960 38.745 -0.785 RESID 27 (F): H 8.497 8.497 8.706 -0.209 RESID 28 (Q): N 120.400 120.400 118.914 1.486 RESID 28 (Q): HA 4.725 4.725 4.081 0.644 RESID 28 (Q): C 182.258 182.258 178.520 3.738 RESID 28 (Q): CA 58.963 58.963 58.662 0.301 RESID 28 (Q): CB 26.761 26.761 28.593 -1.832 RESID 28 (Q): H 8.995 8.995 8.598 0.397 RESID 29 (Q): N 122.649 122.649 118.199 4.450 RESID 29 (Q): HA 3.956 3.956 3.838 0.118 RESID 29 (Q): C 177.046 177.046 177.806 -0.760 RESID 29 (Q): CA 58.229 58.229 58.087 0.142 RESID 29 (Q): CB 29.211 29.211 27.823 1.388 RESID 29 (Q): H 8.728 8.728 8.024 0.704 RESID 30 (A): N 117.672 117.672 116.994 0.678 RESID 30 (A): HA 4.129 4.129 3.950 0.179 RESID 30 (A): C 175.371 175.371 176.798 -1.427 RESID 30 (A): CA 52.212 52.212 52.884 -0.672 RESID 30 (A): CB 19.196 19.196 18.642 0.554 RESID 30 (A): H 7.120 7.120 8.081 -0.961 RESID 31 (G): N 103.200 103.200 102.426 0.774 RESID 31 (G): C 173.625 173.625 174.038 -0.413 RESID 31 (G): CA 45.308 45.308 44.623 0.684 RESID 31 (G): H 7.474 7.474 7.480 -0.006 RESID 32 (Y): N 121.303 121.303 121.033 0.270 RESID 32 (Y): HA 4.937 4.937 4.860 0.077 RESID 32 (Y): C 174.419 174.419 175.718 -1.299 RESID 32 (Y): CA 56.212 56.212 55.643 0.569 RESID 32 (Y): CB 42.414 42.414 39.968 2.446 RESID 32 (Y): H 8.403 8.403 7.896 0.507 RESID 33 (R): N 118.245 118.245 119.949 -1.704 RESID 33 (R): HA 3.951 3.951 3.865 0.086 RESID 33 (R): C 175.618 175.618 174.975 0.643 RESID 33 (R): CA 60.574 60.574 57.491 3.083 RESID 33 (R): CB 31.985 31.985 30.414 1.571 RESID 33 (R): H 9.571 9.571 8.655 0.916 RESID 34 (D): N 105.630 105.630 115.545 -9.915 RESID 34 (D): HA 3.823 3.823 4.387 -0.564 RESID 34 (D): C 174.754 174.754 175.438 -0.684 RESID 34 (D): CA 52.265 52.265 52.823 -0.558 RESID 34 (D): CB 39.819 39.819 42.505 -2.686 RESID 34 (D): H 6.995 6.995 7.474 -0.479 RESID 35 (E): N 118.215 118.215 120.074 -1.859 RESID 35 (E): HA 2.903 2.903 3.678 -0.775 RESID 35 (E): C 177.043 177.043 178.271 -1.228 RESID 35 (E): CA 58.601 58.601 59.309 -0.708 RESID 35 (E): CB 30.113 30.113 29.140 0.973 RESID 35 (E): H 7.818 7.818 8.374 -0.556 RESID 36 (I): N 118.404 118.404 120.185 -1.781 RESID 36 (I): HA 3.421 3.421 3.532 -0.111 RESID 36 (I): C 179.143 179.143 177.802 1.341 RESID 36 (I): CA 64.460 64.460 65.282 -0.822 RESID 36 (I): CB 36.502 36.502 37.639 -1.137 RESID 36 (I): H 6.833 6.833 7.822 -0.989 RESID 37 (E): N 120.573 120.573 119.576 0.997 RESID 37 (E): HA 4.006 4.006 3.967 0.039 RESID 37 (E): C 178.417 178.417 178.218 0.199 RESID 37 (E): CA 59.424 59.424 58.721 0.703 RESID 37 (E): CB 29.898 29.898 29.136 0.762 RESID 37 (E): H 8.463 8.463 7.837 0.626 RESID 38 (Y): N 117.942 117.942 120.823 -2.881 RESID 38 (Y): HA 3.483 3.483 3.133 0.350 RESID 38 (Y): C 176.772 176.772 177.386 -0.614 RESID 38 (Y): CA 62.767 62.767 60.699 2.068 RESID 38 (Y): CB 39.979 39.979 38.301 1.678 RESID 38 (Y): H 7.949 7.949 7.650 0.299 RESID 39 (K): N 115.539 115.539 118.077 -2.538 RESID 39 (K): HA 3.648 3.648 3.487 0.161 RESID 39 (K): C 179.543 179.543 178.886 0.657 RESID 39 (K): CA 60.647 60.647 59.679 0.968 RESID 39 (K): CB 32.223 32.223 31.870 0.352 RESID 39 (K): H 8.287 8.287 8.417 -0.130 RESID 40 (Q): N 118.265 118.265 119.373 -1.108 RESID 40 (Q): HA 4.011 4.011 3.990 0.021 RESID 40 (Q): C 178.263 178.263 177.744 0.519 RESID 40 (Q): CA 58.753 58.753 58.646 0.107 RESID 40 (Q): CB 28.576 28.576 28.522 0.054 RESID 40 (Q): H 7.605 7.605 7.351 0.254 RESID 41 (V): N 118.627 118.627 119.457 -0.830 RESID 41 (V): HA 3.762 3.762 3.671 0.091 RESID 41 (V): C 178.092 178.092 177.528 0.564 RESID 41 (V): CA 65.709 65.709 65.171 0.538 RESID 41 (V): CB 32.642 32.642 32.071 0.571 RESID 41 (V): H 8.470 8.470 7.350 1.120 RESID 42 (K): N 115.117 115.117 116.594 -1.477 RESID 42 (K): HA 4.250 4.250 4.313 -0.063 RESID 42 (K): C 176.102 176.102 175.715 0.387 RESID 42 (K): CA 53.901 53.901 55.096 -1.195 RESID 42 (K): CB 31.165 31.165 32.405 -1.240 RESID 42 (K): H 8.263 8.263 7.411 0.852 RESID 43 (Q): N 116.108 116.108 116.129 -0.021 RESID 43 (Q): HA 3.968 3.968 3.946 0.022 RESID 43 (Q): C 175.125 175.125 175.167 -0.042 RESID 43 (Q): CA 56.555 56.555 56.858 -0.304 RESID 43 (Q): CB 25.912 25.912 25.540 0.372 RESID 43 (Q): H 7.717 7.717 7.828 -0.111 RESID 44 (V): N 110.285 110.285 113.931 -3.646 RESID 44 (V): HA 4.558 4.558 4.408 0.150 RESID 44 (V): C 175.431 175.431 173.835 1.596 RESID 44 (V): CA 59.240 59.240 59.586 -0.346 RESID 44 (V): CB 34.732 34.732 34.243 0.489 RESID 44 (V): H 6.817 6.817 7.437 -0.620 RESID 45 (A): N 123.422 123.422 121.945 1.477 RESID 45 (A): HA 4.355 4.355 4.589 -0.234 RESID 45 (A): C 177.543 177.543 176.353 1.190 RESID 45 (A): CA 52.821 52.821 52.072 0.749 RESID 45 (A): CB 19.812 19.812 18.864 0.948 RESID 45 (A): H 8.571 8.571 8.151 0.420 RESID 46 (M): N 114.808 114.808 116.967 -2.159 RESID 46 (M): HA 4.724 4.724 4.813 -0.089 RESID 46 (M): C 173.698 173.698 173.676 0.022 RESID 46 (M): CA 54.230 54.230 54.922 -0.692 RESID 46 (M): CB 34.793 34.793 35.002 -0.209 RESID 46 (M): H 7.657 7.657 7.517 0.140 RESID 47 (V): N 120.757 120.757 121.585 -0.828 RESID 47 (V): HA 4.279 4.279 4.518 -0.239 RESID 47 (V): C 174.985 174.985 174.827 0.158 RESID 47 (V): CA 61.036 61.036 61.265 -0.229 RESID 47 (V): CB 33.826 33.826 34.289 -0.463 RESID 47 (V): H 8.459 8.459 8.369 0.090 RESID 48 (D): N 126.251 126.251 126.636 -0.385 RESID 48 (D): HA 4.473 4.473 4.543 -0.070 RESID 48 (D): C 175.819 175.819 175.687 0.132 RESID 48 (D): CA 55.472 55.472 55.343 0.129 RESID 48 (D): CB 42.134 42.134 41.627 0.507 RESID 48 (D): H 8.929 8.929 8.591 0.338 RESID 49 (R): N 122.995 122.995 121.444 1.551 RESID 49 (R): HA 4.759 4.759 5.317 -0.558 RESID 49 (R): C 176.363 176.363 175.395 0.968 RESID 49 (R): CA 54.614 54.614 54.951 -0.337 RESID 49 (R): CB 34.470 34.470 34.321 0.149 RESID 49 (R): H 8.534 8.534 8.389 0.145 RESID 50 (W): N 125.191 125.191 122.674 2.517 RESID 50 (W): HA 4.664 4.664 5.158 -0.494 RESID 50 (W): CA 55.595 55.595 55.532 0.063 RESID 50 (W): CB 29.113 29.113 29.170 -0.057 RESID 50 (W): H 9.111 9.111 8.460 0.651 RESID 51 (P): HA 4.345 4.345 4.237 0.108 RESID 51 (P): C 178.698 178.698 177.490 1.208 RESID 51 (P): CA 64.574 64.574 65.172 -0.599 RESID 51 (P): CB 32.163 32.163 32.057 0.106 RESID 52 (E): N 116.570 116.570 118.648 -2.078 RESID 52 (E): HA 3.970 3.970 4.196 -0.226 RESID 52 (E): C 178.031 178.031 177.893 0.138 RESID 52 (E): CA 60.758 60.758 58.766 1.992 RESID 52 (E): CB 29.614 29.614 29.348 0.267 RESID 52 (E): H 9.951 9.951 9.044 0.907 RESID 53 (T): N 103.788 103.788 106.883 -3.095 RESID 53 (T): HA 4.135 4.135 4.386 -0.251 RESID 53 (T): C 175.731 175.731 175.100 0.631 RESID 53 (T): CA 60.427 60.427 62.105 -1.677 RESID 53 (T): CB 70.762 70.762 70.912 -0.150 RESID 53 (T): H 7.120 7.120 7.698 -0.578 RESID 54 (G): N 109.195 109.195 110.222 -1.027 RESID 54 (G): C 174.593 174.593 174.103 0.490 RESID 54 (G): CA 45.748 45.748 44.948 0.800 RESID 54 (G): H 8.227 8.227 7.951 0.276 RESID 55 (Y): N 119.038 119.038 118.729 0.309 RESID 55 (Y): HA 5.705 5.705 4.516 1.189 RESID 55 (Y): C 177.556 177.556 176.605 0.951 RESID 55 (Y): CA 53.730 53.730 57.557 -3.827 RESID 55 (Y): CB 38.741 38.741 39.166 -0.425 RESID 55 (Y): H 7.353 7.353 7.352 0.001 RESID 56 (V): N 120.089 120.089 120.986 -0.897 RESID 56 (V): HA 3.613 3.613 4.112 -0.499 RESID 56 (V): C 174.564 174.564 176.779 -2.215 RESID 56 (V): CA 64.767 64.767 64.756 0.011 RESID 56 (V): CB 32.767 32.767 31.480 1.287 RESID 56 (V): H 8.252 8.252 8.861 -0.609 RESID 57 (K): N 127.233 127.233 127.668 -0.435 RESID 57 (K): HA 4.448 4.448 4.705 -0.257 RESID 57 (K): C 175.256 175.256 176.270 -1.014 RESID 57 (K): CA 57.983 57.983 59.332 -1.349 RESID 57 (K): CB 35.250 35.250 33.714 1.536 RESID 57 (K): H 9.005 9.005 8.685 0.320 RESID 58 (K): N 115.918 115.918 114.127 1.791 RESID 58 (K): HA 5.370 5.370 5.226 0.144 RESID 58 (K): C 174.030 174.030 174.444 -0.414 RESID 58 (K): CA 54.854 54.854 55.076 -0.222 RESID 58 (K): CB 35.823 35.823 36.277 -0.454 RESID 58 (K): H 6.921 6.921 7.684 -0.763 RESID 59 (L): N 121.666 121.666 121.028 0.638 RESID 59 (L): HA 4.649 4.649 4.585 0.064 RESID 59 (L): C 174.451 174.451 175.122 -0.671 RESID 59 (L): CA 53.472 53.472 53.617 -0.145 RESID 59 (L): CB 46.939 46.939 46.112 0.827 RESID 59 (L): H 8.793 8.793 8.977 -0.184 RESID 60 (Q): N 121.710 121.710 124.308 -2.598 RESID 60 (Q): HA 4.436 4.436 4.570 -0.134 RESID 60 (Q): C 176.636 176.636 175.920 0.716 RESID 60 (Q): CA 54.917 54.917 56.088 -1.171 RESID 60 (Q): CB 30.336 30.336 29.680 0.656 RESID 60 (Q): H 8.879 8.879 8.758 0.121 RESID 61 (R): N 126.172 126.172 124.582 1.590 RESID 61 (R): HA 4.543 4.543 4.348 0.195 RESID 61 (R): C 178.315 178.315 177.800 0.515 RESID 61 (R): CA 57.573 57.573 55.997 1.576 RESID 61 (R): CB 31.901 31.901 30.696 1.205 RESID 61 (R): H 9.387 9.387 8.941 0.446 RESID 62 (R): N 123.754 123.754 119.642 4.112 RESID 62 (R): HA 3.868 3.868 4.111 -0.243 RESID 62 (R): C 176.508 176.508 176.286 0.222 RESID 62 (R): CA 59.863 59.863 57.541 2.322 RESID 62 (R): CB 29.464 29.464 29.686 -0.222 RESID 62 (R): H 9.385 9.385 8.254 1.131 RESID 63 (D): N 116.155 116.155 118.503 -2.348 RESID 63 (D): HA 4.431 4.431 4.681 -0.250 RESID 63 (D): C 176.163 176.163 175.321 0.842 RESID 63 (D): CA 53.186 53.186 53.623 -0.437 RESID 63 (D): CB 39.756 39.756 40.105 -0.349 RESID 63 (D): H 7.505 7.505 8.143 -0.638 RESID 64 (N): N 110.183 110.183 114.137 -3.954 RESID 64 (N): HA 4.087 4.087 4.240 -0.153 RESID 64 (N): C 175.432 175.432 173.571 1.861 RESID 64 (N): CA 55.430 55.430 54.342 1.088 RESID 64 (N): CB 36.034 36.034 36.231 -0.197 RESID 64 (N): H 7.791 7.791 8.063 -0.272 RESID 65 (T): N 112.736 112.736 110.098 2.638 RESID 65 (T): HA 4.414 4.414 4.506 -0.092 RESID 65 (T): C 173.653 173.653 173.764 -0.111 RESID 65 (T): CA 62.342 62.342 60.410 1.932 RESID 65 (T): CB 70.946 70.946 70.969 -0.023 RESID 65 (T): H 7.921 7.921 7.204 0.717 RESID 66 (F): N 118.850 118.850 125.463 -6.613 RESID 66 (F): HA 5.144 5.144 4.584 0.560 RESID 66 (F): C 174.762 174.762 175.099 -0.337 RESID 66 (F): CA 58.479 58.479 58.844 -0.365 RESID 66 (F): CB 42.263 42.263 39.456 2.807 RESID 66 (F): H 8.926 8.926 8.766 0.160 RESID 67 (F): N 124.259 124.259 126.772 -2.513 RESID 67 (F): HA 4.664 4.664 4.823 -0.159 RESID 67 (F): C 173.553 173.553 173.123 0.430 RESID 67 (F): CA 55.904 55.904 56.249 -0.345 RESID 67 (F): CB 42.337 42.337 42.466 -0.129 RESID 67 (F): H 9.142 9.142 8.318 0.824 RESID 68 (Y): N 122.881 122.881 126.490 -3.609 RESID 68 (Y): HA 4.871 4.871 4.757 0.114 RESID 68 (Y): C 174.835 174.835 175.088 -0.253 RESID 68 (Y): CA 57.393 57.393 57.897 -0.504 RESID 68 (Y): CB 40.189 40.189 39.247 0.942 RESID 68 (Y): H 8.064 8.064 8.141 -0.077 RESID 69 (Y): N 118.675 118.675 124.020 -5.345 RESID 69 (Y): HA 5.025 5.025 4.821 0.204 RESID 69 (Y): C 177.181 177.181 175.344 1.837 RESID 69 (Y): CA 56.912 56.912 57.199 -0.287 RESID 69 (Y): CB 43.423 43.423 41.317 2.106 RESID 69 (Y): H 8.384 8.384 8.819 -0.435 RESID 70 (N): N 122.917 122.917 118.535 4.382 RESID 70 (N): HA 4.795 4.795 4.853 -0.058 RESID 70 (N): C 175.433 175.433 175.922 -0.489 RESID 70 (N): CA 53.359 53.359 52.409 0.950 RESID 70 (N): CB 39.377 39.377 39.840 -0.463 RESID 70 (N): H 9.832 9.832 8.662 1.170 RESID 71 (K): N 123.116 123.116 122.946 0.170 RESID 71 (K): HA 2.239 2.239 4.231 -1.992 RESID 71 (K): C 175.495 175.495 177.639 -2.144 RESID 71 (K): CA 58.421 58.421 58.273 0.148 RESID 71 (K): CB 32.077 32.077 32.032 0.045 RESID 71 (K): H 8.047 8.047 8.699 -0.652 RESID 72 (E): N 113.242 113.242 120.378 -7.136 RESID 72 (E): HA 4.378 4.378 4.279 0.099 RESID 72 (E): C 175.018 175.018 176.144 -1.126 RESID 72 (E): CA 54.807 54.807 56.002 -1.195 RESID 72 (E): CB 30.432 30.432 27.751 2.681 RESID 72 (E): H 7.335 7.335 8.425 -1.090 RESID 73 (R): N 118.120 118.120 120.680 -2.560 RESID 73 (R): HA 3.354 3.354 3.903 -0.549 RESID 73 (R): C 175.859 175.859 176.011 -0.152 RESID 73 (R): CA 57.674 57.674 57.628 0.046 RESID 73 (R): CB 31.134 31.134 30.247 0.888 RESID 73 (R): H 8.174 8.174 8.200 -0.026 RESID 74 (E): N 127.360 127.360 124.417 2.943 RESID 74 (E): HA 4.493 4.493 4.282 0.211 RESID 74 (E): C 176.415 176.415 175.245 1.170 RESID 74 (E): CA 57.061 57.061 55.660 1.401 RESID 74 (E): CB 33.462 33.462 29.592 3.870 RESID 74 (E): H 10.788 10.788 8.458 2.330 RESID 75 (C): N 123.441 123.441 118.419 5.022 RESID 75 (C): HA 3.476 3.476 4.513 -1.037 RESID 75 (C): C 174.198 174.198 173.812 0.386 RESID 75 (C): CA 59.022 59.022 57.997 1.025 RESID 75 (C): CB 26.222 26.222 28.714 -2.492 RESID 75 (C): H 9.198 9.198 7.502 1.696 RESID 76 (E): N 131.177 131.177 123.264 7.913 RESID 76 (E): HA 3.995 3.995 4.198 -0.203 RESID 76 (E): C 177.122 177.122 175.445 1.677 RESID 76 (E): CA 56.816 56.816 55.053 1.764 RESID 76 (E): CB 30.668 30.668 32.466 -1.798 RESID 76 (E): H 8.452 8.452 7.803 0.649 RESID 77 (D): N 123.154 123.154 121.372 1.782 RESID 77 (D): HA 4.336 4.336 4.236 0.100 RESID 77 (D): C 179.545 179.545 177.342 2.203 RESID 77 (D): CA 58.610 58.610 57.380 1.230 RESID 77 (D): CB 39.949 39.949 40.821 -0.871 RESID 77 (D): H 9.067 9.067 8.779 0.288 RESID 78 (K): N 116.055 116.055 118.149 -2.094 RESID 78 (K): HA 4.298 4.298 4.088 0.210 RESID 78 (K): C 176.146 176.146 178.443 -2.297 RESID 78 (K): CA 58.484 58.484 59.320 -0.836 RESID 78 (K): CB 31.840 31.840 32.273 -0.433 RESID 78 (K): H 8.664 8.664 8.304 0.360 RESID 79 (E): N 117.481 117.481 118.876 -1.395 RESID 79 (E): HA 4.447 4.447 4.120 0.327 RESID 79 (E): C 177.666 177.666 179.056 -1.390 RESID 79 (E): CA 55.605 55.605 58.870 -3.265 RESID 79 (E): CB 30.988 30.988 29.641 1.347 RESID 79 (E): H 7.735 7.735 8.343 -0.608 RESID 80 (V): N 121.192 121.192 119.897 1.295 RESID 80 (V): HA 3.243 3.243 3.625 -0.382 RESID 80 (V): C 176.731 176.731 177.501 -0.770 RESID 80 (V): CA 66.875 66.875 66.567 0.308 RESID 80 (V): CB 32.173 32.173 31.371 0.802 RESID 80 (V): H 7.274 7.274 7.615 -0.341 RESID 81 (H): N 112.861 112.861 115.222 -2.361 RESID 81 (H): HA 4.648 4.648 4.437 0.211 RESID 81 (H): C 175.330 175.330 176.768 -1.438 RESID 81 (H): CA 57.747 57.747 58.559 -0.812 RESID 81 (H): CB 29.180 29.180 30.088 -0.908 RESID 81 (H): H 8.157 8.157 7.672 0.485 RESID 82 (K): N 117.850 117.850 118.042 -0.192 RESID 82 (K): HA 4.011 4.011 4.311 -0.300 RESID 82 (K): C 177.430 177.430 177.529 -0.099 RESID 82 (K): CA 56.591 56.591 57.031 -0.440 RESID 82 (K): CB 33.083 33.083 32.812 0.271 RESID 82 (K): H 7.264 7.264 7.601 -0.337 RESID 83 (V): N 123.619 123.619 122.267 1.352 RESID 83 (V): HA 3.880 3.880 4.081 -0.201 RESID 83 (V): C 175.239 175.239 175.017 0.222 RESID 83 (V): CA 63.812 63.812 62.804 1.008 RESID 83 (V): CB 31.548 31.548 32.705 -1.157 RESID 83 (V): H 8.126 8.126 7.788 0.338 RESID 84 (K): N 128.994 128.994 126.338 2.656 RESID 84 (K): HA 4.453 4.453 4.759 -0.306 RESID 84 (K): C 174.399 174.399 175.331 -0.932 RESID 84 (K): CA 55.817 55.817 54.749 1.068 RESID 84 (K): CB 34.106 34.106 35.059 -0.953 RESID 84 (K): H 9.031 9.031 8.202 0.829 RESID 85 (V): N 120.723 120.723 121.135 -0.412 RESID 85 (V): HA 4.030 4.030 4.613 -0.583 RESID 85 (V): C 175.482 175.482 174.653 0.829 RESID 85 (V): CA 61.642 61.642 60.032 1.610 RESID 85 (V): CB 32.488 32.488 34.533 -2.045 RESID 85 (V): H 8.299 8.299 9.055 -0.755 RESID 86 (Y): N 126.214 126.214 128.313 -2.099 RESID 86 (Y): HA 4.726 4.726 5.014 -0.288 RESID 86 (Y): C 175.214 175.214 174.817 0.397 RESID 86 (Y): CA 58.540 58.540 55.492 3.047 RESID 86 (Y): CB 41.052 41.052 39.563 1.489 RESID 86 (Y): H 8.077 8.077 8.848 -0.771 RESID 87 (V): N 123.680 123.680 121.462 2.218 RESID 87 (V): HA 4.196 4.196 4.131 0.065 RESID 87 (V): C 174.322 174.322 173.914 0.408 RESID 87 (V): CA 61.901 61.901 59.443 2.458 RESID 87 (V): CB 33.779 33.779 32.840 0.939 RESID 87 (V): H 8.133 8.133 8.791 -0.658 N HA C CA CB H RESID 0 (M): 0.232 -0.172 1.521 -0.857 -0.791 0.620 RESID 1 (M): -1.640 -0.360 -0.111 0.624 -1.854 0.242 RESID 2 (A): -0.917 -0.028 0.678 0.301 -0.158 0.002 RESID 3 (T): -0.254 -0.252 1.206 0.306 -0.563 0.091 RESID 4 (S): 1.026 -0.251 1.316 0.509 -1.706 -0.065 RESID 5 (D): 0.756 -0.228 0.295 -0.212 -1.281 -0.172 RESID 6 (V): -3.928 0.118 -0.712 -0.362 0.027 -0.311 RESID 7 (K): -3.456 ----- ----- -1.121 1.938 -0.047 RESID 8 (P): ----- -0.651 0.090 -0.021 -0.435 ----- RESID 9 (K): 1.796 -0.093 0.466 -0.013 0.260 0.857 RESID 10 (S): -0.845 -0.130 -0.396 -0.541 -1.858 0.064 RESID 11 (I): 0.924 -0.321 0.273 0.099 0.129 -0.171 RESID 12 (S): 1.980 -0.163 0.055 0.307 -0.434 -0.409 RESID 13 (R): -0.788 0.241 0.857 -0.625 0.121 -0.181 RESID 14 (A): -1.190 -0.181 -0.532 0.424 0.398 -0.063 RESID 15 (K): -3.501 0.098 -0.866 -0.959 1.546 -0.144 RESID 16 (K): -1.440 0.090 -0.396 0.076 0.880 -0.044 RESID 17 (W): 2.250 -0.886 0.002 4.149 -0.737 0.784 RESID 18 (S): -0.513 -0.158 -1.933 0.748 -0.454 -1.900 RESID 19 (E): -3.400 -0.244 -0.373 0.600 -1.122 0.659 RESID 20 (E): 0.041 0.133 0.696 0.153 0.319 -0.543 RESID 21 (I): 1.282 -0.058 -1.113 -1.075 -0.458 -1.202 RESID 22 (E): 0.496 0.050 -0.267 -1.362 -1.161 -0.023 RESID 23 (N): -3.548 0.115 -0.406 -0.082 0.168 -0.493 RESID 24 (L): 1.274 0.404 -0.692 1.278 0.334 0.336 RESID 25 (Y): -1.318 -0.093 -0.507 0.334 -0.802 0.199 RESID 26 (R): 0.284 -0.140 0.928 0.733 -0.966 -0.366 RESID 27 (F): 0.096 -0.242 0.607 1.969 -0.785 -0.209 RESID 28 (Q): 1.486 0.644 3.738 0.301 -1.832 0.397 RESID 29 (Q): 4.450 0.118 -0.760 0.142 1.388 0.704 RESID 30 (A): 0.678 0.179 -1.427 -0.672 0.554 -0.961 RESID 31 (G): 0.774 ----- -0.413 0.684 ----- -0.006 RESID 32 (Y): 0.270 0.077 -1.299 0.569 2.446 0.507 RESID 33 (R): -1.704 0.086 0.643 3.083 1.571 0.916 RESID 34 (D): -9.915 -0.564 -0.684 -0.558 -2.686 -0.479 RESID 35 (E): -1.859 -0.775 -1.228 -0.708 0.973 -0.556 RESID 36 (I): -1.781 -0.111 1.341 -0.822 -1.137 -0.989 RESID 37 (E): 0.997 0.039 0.199 0.703 0.762 0.626 RESID 38 (Y): -2.881 0.350 -0.614 2.068 1.678 0.299 RESID 39 (K): -2.538 0.161 0.657 0.968 0.352 -0.130 RESID 40 (Q): -1.108 0.021 0.519 0.107 0.054 0.254 RESID 41 (V): -0.830 0.091 0.564 0.538 0.571 1.120 RESID 42 (K): -1.477 -0.063 0.387 -1.195 -1.240 0.852 RESID 43 (Q): -0.021 0.022 -0.042 -0.304 0.372 -0.111 RESID 44 (V): -3.646 0.150 1.596 -0.346 0.489 -0.620 RESID 45 (A): 1.477 -0.234 1.190 0.749 0.948 0.420 RESID 46 (M): -2.159 -0.089 0.022 -0.692 -0.209 0.140 RESID 47 (V): -0.828 -0.239 0.158 -0.229 -0.463 0.090 RESID 48 (D): -0.385 -0.070 0.132 0.129 0.507 0.338 RESID 49 (R): 1.551 -0.558 0.968 -0.337 0.149 0.145 RESID 50 (W): 2.517 -0.494 ----- 0.063 -0.057 0.651 RESID 51 (P): ----- 0.108 1.208 -0.599 0.106 ----- RESID 52 (E): -2.078 -0.226 0.138 1.992 0.267 0.907 RESID 53 (T): -3.095 -0.251 0.631 -1.677 -0.150 -0.578 RESID 54 (G): -1.027 ----- 0.490 0.800 ----- 0.276 RESID 55 (Y): 0.309 1.189 0.951 -3.827 -0.425 0.001 RESID 56 (V): -0.897 -0.499 -2.215 0.011 1.287 -0.609 RESID 57 (K): -0.435 -0.257 -1.014 -1.349 1.536 0.320 RESID 58 (K): 1.791 0.144 -0.414 -0.222 -0.454 -0.763 RESID 59 (L): 0.638 0.064 -0.671 -0.145 0.827 -0.184 RESID 60 (Q): -2.598 -0.134 0.716 -1.171 0.656 0.121 RESID 61 (R): 1.590 0.195 0.515 1.576 1.205 0.446 RESID 62 (R): 4.112 -0.243 0.222 2.322 -0.222 1.131 RESID 63 (D): -2.348 -0.250 0.842 -0.437 -0.349 -0.638 RESID 64 (N): -3.954 -0.153 1.861 1.088 -0.197 -0.272 RESID 65 (T): 2.638 -0.092 -0.111 1.932 -0.023 0.717 RESID 66 (F): -6.613 0.560 -0.337 -0.365 2.807 0.160 RESID 67 (F): -2.513 -0.159 0.430 -0.345 -0.129 0.824 RESID 68 (Y): -3.609 0.114 -0.253 -0.504 0.942 -0.077 RESID 69 (Y): -5.345 0.204 1.837 -0.287 2.106 -0.435 RESID 70 (N): 4.382 -0.058 -0.489 0.950 -0.463 1.170 RESID 71 (K): 0.170 -1.992 -2.144 0.148 0.045 -0.652 RESID 72 (E): -7.136 0.099 -1.126 -1.195 2.681 -1.090 RESID 73 (R): -2.560 -0.549 -0.152 0.046 0.888 -0.026 RESID 74 (E): 2.943 0.211 1.170 1.401 3.870 2.330 RESID 75 (C): 5.022 -1.037 0.386 1.025 -2.492 1.696 RESID 76 (E): 7.913 -0.203 1.677 1.764 -1.798 0.649 RESID 77 (D): 1.782 0.100 2.203 1.230 -0.871 0.288 RESID 78 (K): -2.094 0.210 -2.297 -0.836 -0.433 0.360 RESID 79 (E): -1.395 0.327 -1.390 -3.265 1.347 -0.608 RESID 80 (V): 1.295 -0.382 -0.770 0.308 0.802 -0.341 RESID 81 (H): -2.361 0.211 -1.438 -0.812 -0.908 0.485 RESID 82 (K): -0.192 -0.300 -0.099 -0.440 0.271 -0.337 RESID 83 (V): 1.352 -0.201 0.222 1.008 -1.157 0.338 RESID 84 (K): 2.656 -0.306 -0.932 1.068 -0.953 0.829 RESID 85 (V): -0.412 -0.583 0.829 1.610 -2.045 -0.755 RESID 86 (Y): -2.099 -0.288 0.397 3.047 1.489 -0.771 RESID 87 (V): 2.218 0.065 0.408 2.458 0.939 -0.658 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 86 Average Difference: 0.502 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 90 Average Difference: 0.098 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 86 Average Difference: -0.089 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 89 Average Difference: -0.184 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 87 Average Difference: -0.093 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 86 Average Difference: -0.062 +/- 0.660 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.358 -0.228 RESID -1 (H): CA 54.849 54.849 57.747 -2.898 RESID -1 (H): CB 31.673 31.673 30.338 1.335 RESID 0 (M): N 120.413 120.413 119.757 0.656 RESID 0 (M): HA 4.350 4.350 4.528 -0.178 RESID 0 (M): C 175.829 175.829 174.332 1.497 RESID 0 (M): CA 55.134 55.134 55.328 -0.194 RESID 0 (M): CB 32.391 32.391 33.177 -0.786 RESID 0 (M): H 8.332 8.332 7.980 0.352 RESID 1 (M): N 121.120 121.120 124.953 -3.833 RESID 1 (M): HA 4.443 4.443 4.720 -0.277 RESID 1 (M): C 175.772 175.772 174.315 1.457 RESID 1 (M): CA 55.446 55.446 54.026 1.420 RESID 1 (M): CB 32.774 32.774 36.053 -3.279 RESID 1 (M): H 8.287 8.287 8.195 0.092 RESID 2 (A): N 125.673 125.673 128.655 -2.982 RESID 2 (A): HA 4.367 4.367 4.426 -0.059 RESID 2 (A): C 177.821 177.821 177.539 0.282 RESID 2 (A): CA 52.568 52.568 52.906 -0.338 RESID 2 (A): CB 19.237 19.237 19.323 -0.086 RESID 2 (A): H 8.373 8.373 8.505 -0.132 RESID 3 (T): N 113.038 113.038 112.778 0.260 RESID 3 (T): HA 4.354 4.354 3.949 0.405 RESID 3 (T): C 174.577 174.577 174.546 0.031 RESID 3 (T): CA 61.679 61.679 63.479 -1.800 RESID 3 (T): CB 69.864 69.864 67.843 2.021 RESID 3 (T): H 8.099 8.099 8.611 -0.511 RESID 4 (S): N 117.235 117.235 114.447 2.788 RESID 4 (S): HA 4.440 4.440 4.412 0.028 RESID 4 (S): C 173.887 173.887 173.468 0.419 RESID 4 (S): CA 58.314 58.314 59.188 -0.874 RESID 4 (S): CB 63.951 63.951 64.916 -0.965 RESID 4 (S): H 8.238 8.238 7.802 0.436 RESID 5 (D): N 122.543 122.543 124.371 -1.828 RESID 5 (D): HA 4.583 4.583 4.751 -0.168 RESID 5 (D): C 175.690 175.690 175.950 -0.260 RESID 5 (D): CA 54.146 54.146 54.364 -0.218 RESID 5 (D): CB 41.166 41.166 41.377 -0.211 RESID 5 (D): H 8.321 8.321 8.211 0.110 RESID 6 (V): N 121.235 121.235 125.425 -4.190 RESID 6 (V): HA 4.098 4.098 4.276 -0.178 RESID 6 (V): C 175.211 175.211 174.937 0.274 RESID 6 (V): CA 62.322 62.322 61.576 0.746 RESID 6 (V): CB 32.581 32.581 33.636 -1.055 RESID 6 (V): H 7.942 7.942 8.294 -0.352 RESID 7 (K): N 125.356 125.356 128.159 -2.803 RESID 7 (K): CA 53.311 53.311 54.031 -0.720 RESID 7 (K): CB 33.494 33.494 31.405 2.089 RESID 7 (K): H 8.383 8.383 8.493 -0.110 RESID 8 (P): HA 3.959 3.959 4.612 -0.653 RESID 8 (P): C 176.346 176.346 176.197 0.149 RESID 8 (P): CA 62.993 62.993 62.925 0.068 RESID 8 (P): CB 32.003 32.003 32.636 -0.633 RESID 9 (K): N 122.609 122.609 119.119 3.490 RESID 9 (K): HA 4.287 4.287 4.520 -0.233 RESID 9 (K): C 177.164 177.164 177.020 0.144 RESID 9 (K): CA 57.222 57.222 56.657 0.565 RESID 9 (K): CB 33.962 33.962 33.915 0.047 RESID 9 (K): H 9.393 9.393 8.483 0.910 RESID 10 (S): N 111.655 111.655 114.561 -2.906 RESID 10 (S): HA 4.563 4.563 4.803 -0.240 RESID 10 (S): C 171.697 171.697 172.271 -0.574 RESID 10 (S): CA 57.614 57.614 58.209 -0.595 RESID 10 (S): CB 64.687 64.687 66.482 -1.795 RESID 10 (S): H 7.846 7.846 7.860 -0.014 RESID 11 (I): N 121.054 121.054 121.480 -0.426 RESID 11 (I): HA 4.531 4.531 4.504 0.027 RESID 11 (I): C 175.460 175.460 175.253 0.207 RESID 11 (I): CA 60.794 60.794 60.825 -0.031 RESID 11 (I): CB 41.105 41.105 41.592 -0.487 RESID 11 (I): H 8.128 8.128 8.536 -0.408 RESID 12 (S): N 122.340 122.340 121.795 0.545 RESID 12 (S): HA 4.757 4.757 4.928 -0.171 RESID 12 (S): C 172.771 172.771 172.747 0.024 RESID 12 (S): CA 56.498 56.498 55.857 0.641 RESID 12 (S): CB 65.418 65.418 65.246 0.172 RESID 12 (S): H 8.782 8.782 8.972 -0.190 RESID 13 (R): N 119.603 119.603 119.766 -0.163 RESID 13 (R): HA 4.876 4.876 4.527 0.349 RESID 13 (R): C 176.720 176.720 175.800 0.920 RESID 13 (R): CA 54.308 54.308 54.467 -0.159 RESID 13 (R): CB 31.754 31.754 32.044 -0.290 RESID 13 (R): H 8.374 8.374 8.463 -0.089 RESID 14 (A): N 127.004 127.004 127.225 -0.221 RESID 14 (A): HA 4.110 4.110 4.284 -0.174 RESID 14 (A): C 176.523 176.523 176.755 -0.232 RESID 14 (A): CA 52.542 52.542 52.197 0.345 RESID 14 (A): CB 20.087 20.087 19.749 0.338 RESID 14 (A): H 8.725 8.725 8.197 0.528 RESID 15 (K): N 117.157 117.157 119.654 -2.497 RESID 15 (K): HA 4.372 4.372 4.489 -0.117 RESID 15 (K): C 176.383 176.383 175.891 0.492 RESID 15 (K): CA 56.626 56.626 55.865 0.761 RESID 15 (K): CB 34.610 34.610 32.305 2.305 RESID 15 (K): H 8.518 8.518 8.635 -0.117 RESID 16 (K): N 116.265 116.265 119.200 -2.935 RESID 16 (K): HA 4.575 4.575 4.460 0.115 RESID 16 (K): C 174.584 174.584 174.276 0.308 RESID 16 (K): CA 54.694 54.694 55.736 -1.042 RESID 16 (K): CB 35.604 35.604 34.818 0.786 RESID 16 (K): H 7.429 7.429 7.314 0.115 RESID 17 (W): N 123.638 123.638 123.846 -0.208 RESID 17 (W): HA 3.785 3.785 4.786 -1.001 RESID 17 (W): C 174.781 174.781 174.633 0.148 RESID 17 (W): CA 61.877 61.877 58.134 3.743 RESID 17 (W): CB 28.921 28.921 29.834 -0.913 RESID 17 (W): H 9.412 9.412 8.796 0.616 RESID 18 (S): N 119.926 119.926 120.209 -0.283 RESID 18 (S): HA 3.831 3.831 3.924 -0.093 RESID 18 (S): C 172.100 172.100 173.695 -1.595 RESID 18 (S): CA 56.830 56.830 56.224 0.606 RESID 18 (S): CB 66.241 66.241 66.595 -0.354 RESID 18 (S): H 6.081 6.081 7.949 -1.868 RESID 19 (E): N 120.673 120.673 123.705 -3.032 RESID 19 (E): HA 3.647 3.647 3.870 -0.223 RESID 19 (E): C 177.682 177.682 178.093 -0.411 RESID 19 (E): CA 60.579 60.579 60.035 0.544 RESID 19 (E): CB 28.623 28.623 29.874 -1.251 RESID 19 (E): H 9.355 9.355 8.724 0.631 RESID 20 (E): N 117.979 117.979 118.750 -0.771 RESID 20 (E): HA 4.224 4.224 4.115 0.109 RESID 20 (E): C 179.454 179.454 178.559 0.895 RESID 20 (E): CA 59.251 59.251 58.992 0.259 RESID 20 (E): CB 29.715 29.715 28.960 0.755 RESID 20 (E): H 7.946 7.946 8.524 -0.578 RESID 21 (I): N 121.560 121.560 119.888 1.672 RESID 21 (I): HA 3.777 3.777 3.860 -0.083 RESID 21 (I): C 176.700 176.700 178.119 -1.419 RESID 21 (I): CA 61.978 61.978 63.228 -1.250 RESID 21 (I): CB 36.094 36.094 36.779 -0.685 RESID 21 (I): H 7.122 7.122 7.927 -0.805 RESID 22 (E): N 121.372 121.372 120.493 0.879 RESID 22 (E): HA 3.999 3.999 4.023 -0.024 RESID 22 (E): C 178.416 178.416 178.655 -0.239 RESID 22 (E): CA 59.018 59.018 59.732 -0.714 RESID 22 (E): CB 28.152 28.152 29.176 -1.024 RESID 22 (E): H 8.017 8.017 8.218 -0.201 RESID 23 (N): N 114.717 114.717 117.799 -3.082 RESID 23 (N): HA 4.737 4.737 4.561 0.176 RESID 23 (N): C 177.565 177.565 177.854 -0.289 RESID 23 (N): CA 56.364 56.364 56.649 -0.285 RESID 23 (N): CB 38.806 38.806 38.397 0.409 RESID 23 (N): H 7.352 7.352 7.853 -0.501 RESID 24 (L): N 122.083 122.083 120.008 2.075 RESID 24 (L): HA 4.403 4.403 4.034 0.369 RESID 24 (L): C 178.487 178.487 179.174 -0.687 RESID 24 (L): CA 59.497 59.497 57.983 1.514 RESID 24 (L): CB 42.235 42.235 41.761 0.474 RESID 24 (L): H 8.232 8.232 7.557 0.675 RESID 25 (Y): N 118.898 118.898 120.079 -1.181 RESID 25 (Y): HA 4.075 4.075 4.189 -0.114 RESID 25 (Y): C 177.164 177.164 177.655 -0.491 RESID 25 (Y): CA 61.541 61.541 61.366 0.175 RESID 25 (Y): CB 37.534 37.534 38.315 -0.781 RESID 25 (Y): H 9.056 9.056 8.367 0.689 RESID 26 (R): N 119.000 119.000 119.009 -0.009 RESID 26 (R): HA 3.358 3.358 3.716 -0.358 RESID 26 (R): C 179.709 179.709 178.886 0.823 RESID 26 (R): CA 60.269 60.269 59.531 0.738 RESID 26 (R): CB 28.594 28.594 29.659 -1.065 RESID 26 (R): H 7.672 7.672 7.965 -0.293 RESID 27 (F): N 119.640 119.640 119.211 0.429 RESID 27 (F): HA 3.870 3.870 4.073 -0.203 RESID 27 (F): C 178.542 178.542 177.846 0.696 RESID 27 (F): CA 64.432 64.432 62.309 2.123 RESID 27 (F): CB 37.960 37.960 38.700 -0.740 RESID 27 (F): H 8.497 8.497 8.628 -0.131 RESID 28 (Q): N 120.400 120.400 119.150 1.250 RESID 28 (Q): HA 4.725 4.725 4.202 0.523 RESID 28 (Q): C 182.258 182.258 179.164 3.094 RESID 28 (Q): CA 58.963 58.963 58.774 0.189 RESID 28 (Q): CB 26.761 26.761 28.739 -1.978 RESID 28 (Q): H 8.995 8.995 8.774 0.221 RESID 29 (Q): N 122.649 122.649 118.402 4.247 RESID 29 (Q): HA 3.956 3.956 3.931 0.025 RESID 29 (Q): C 177.046 177.046 176.650 0.396 RESID 29 (Q): CA 58.229 58.229 58.085 0.144 RESID 29 (Q): CB 29.211 29.211 27.666 1.546 RESID 29 (Q): H 8.728 8.728 8.348 0.380 RESID 30 (A): N 117.672 117.672 118.081 -0.409 RESID 30 (A): HA 4.129 4.129 4.226 -0.097 RESID 30 (A): C 175.371 175.371 177.369 -1.998 RESID 30 (A): CA 52.212 52.212 52.413 -0.201 RESID 30 (A): CB 19.196 19.196 19.339 -0.143 RESID 30 (A): H 7.120 7.120 7.286 -0.166 RESID 31 (G): N 103.200 103.200 103.932 -0.732 RESID 31 (G): C 173.625 173.625 173.671 -0.046 RESID 31 (G): CA 45.308 45.308 44.919 0.389 RESID 31 (G): H 7.474 7.474 7.837 -0.363 RESID 32 (Y): N 121.303 121.303 119.680 1.623 RESID 32 (Y): HA 4.937 4.937 5.165 -0.228 RESID 32 (Y): C 174.419 174.419 176.248 -1.829 RESID 32 (Y): CA 56.212 56.212 55.939 0.273 RESID 32 (Y): CB 42.414 42.414 40.060 2.354 RESID 32 (Y): H 8.403 8.403 8.103 0.300 RESID 33 (R): N 118.245 118.245 120.474 -2.229 RESID 33 (R): HA 3.951 3.951 3.999 -0.048 RESID 33 (R): C 175.618 175.618 175.228 0.390 RESID 33 (R): CA 60.574 60.574 57.179 3.395 RESID 33 (R): CB 31.985 31.985 30.570 1.415 RESID 33 (R): H 9.571 9.571 8.475 1.096 RESID 34 (D): N 105.630 105.630 114.659 -9.029 RESID 34 (D): HA 3.823 3.823 4.469 -0.646 RESID 34 (D): C 174.754 174.754 176.012 -1.258 RESID 34 (D): CA 52.265 52.265 52.659 -0.394 RESID 34 (D): CB 39.819 39.819 41.792 -1.973 RESID 34 (D): H 6.995 6.995 7.556 -0.561 RESID 35 (E): N 118.215 118.215 118.987 -0.772 RESID 35 (E): HA 2.903 2.903 3.738 -0.835 RESID 35 (E): C 177.043 177.043 178.331 -1.288 RESID 35 (E): CA 58.601 58.601 59.136 -0.535 RESID 35 (E): CB 30.113 30.113 29.015 1.098 RESID 35 (E): H 7.818 7.818 8.366 -0.548 RESID 36 (I): N 118.404 118.404 120.300 -1.896 RESID 36 (I): HA 3.421 3.421 3.570 -0.149 RESID 36 (I): C 179.143 179.143 177.741 1.402 RESID 36 (I): CA 64.460 64.460 65.357 -0.897 RESID 36 (I): CB 36.502 36.502 37.606 -1.104 RESID 36 (I): H 6.833 6.833 7.770 -0.937 RESID 37 (E): N 120.573 120.573 119.710 0.863 RESID 37 (E): HA 4.006 4.006 4.012 -0.006 RESID 37 (E): C 178.417 178.417 178.937 -0.520 RESID 37 (E): CA 59.424 59.424 59.629 -0.205 RESID 37 (E): CB 29.898 29.898 29.795 0.103 RESID 37 (E): H 8.463 8.463 7.823 0.640 RESID 38 (Y): N 117.942 117.942 121.148 -3.206 RESID 38 (Y): HA 3.483 3.483 3.961 -0.478 RESID 38 (Y): C 176.772 176.772 177.731 -0.959 RESID 38 (Y): CA 62.767 62.767 61.462 1.305 RESID 38 (Y): CB 39.979 39.979 38.321 1.658 RESID 38 (Y): H 7.949 7.949 7.925 0.024 RESID 39 (K): N 115.539 115.539 118.382 -2.843 RESID 39 (K): HA 3.648 3.648 3.680 -0.032 RESID 39 (K): C 179.543 179.543 179.261 0.282 RESID 39 (K): CA 60.647 60.647 60.034 0.613 RESID 39 (K): CB 32.223 32.223 32.081 0.142 RESID 39 (K): H 8.287 8.287 8.494 -0.207 RESID 40 (Q): N 118.265 118.265 118.365 -0.100 RESID 40 (Q): HA 4.011 4.011 3.990 0.021 RESID 40 (Q): C 178.263 178.263 177.848 0.415 RESID 40 (Q): CA 58.753 58.753 58.705 0.048 RESID 40 (Q): CB 28.576 28.576 28.741 -0.165 RESID 40 (Q): H 7.605 7.605 7.476 0.129 RESID 41 (V): N 118.627 118.627 117.872 0.755 RESID 41 (V): HA 3.762 3.762 3.830 -0.068 RESID 41 (V): C 178.092 178.092 177.684 0.408 RESID 41 (V): CA 65.709 65.709 65.429 0.280 RESID 41 (V): CB 32.642 32.642 31.991 0.651 RESID 41 (V): H 8.470 8.470 7.727 0.743 RESID 42 (K): N 115.117 115.117 116.511 -1.394 RESID 42 (K): HA 4.250 4.250 4.257 -0.007 RESID 42 (K): C 176.102 176.102 175.993 0.109 RESID 42 (K): CA 53.901 53.901 55.043 -1.142 RESID 42 (K): CB 31.165 31.165 32.529 -1.364 RESID 42 (K): H 8.263 8.263 7.595 0.668 RESID 43 (Q): N 116.108 116.108 116.281 -0.173 RESID 43 (Q): HA 3.968 3.968 3.964 0.004 RESID 43 (Q): C 175.125 175.125 175.096 0.029 RESID 43 (Q): CA 56.555 56.555 56.528 0.027 RESID 43 (Q): CB 25.912 25.912 26.239 -0.327 RESID 43 (Q): H 7.717 7.717 7.943 -0.226 RESID 44 (V): N 110.285 110.285 114.111 -3.826 RESID 44 (V): HA 4.558 4.558 4.449 0.109 RESID 44 (V): C 175.431 175.431 174.126 1.305 RESID 44 (V): CA 59.240 59.240 58.973 0.267 RESID 44 (V): CB 34.732 34.732 34.352 0.380 RESID 44 (V): H 6.817 6.817 7.564 -0.747 RESID 45 (A): N 123.422 123.422 122.019 1.403 RESID 45 (A): HA 4.355 4.355 4.611 -0.256 RESID 45 (A): C 177.543 177.543 176.427 1.116 RESID 45 (A): CA 52.821 52.821 52.442 0.379 RESID 45 (A): CB 19.812 19.812 18.857 0.955 RESID 45 (A): H 8.571 8.571 8.094 0.477 RESID 46 (M): N 114.808 114.808 117.044 -2.236 RESID 46 (M): HA 4.724 4.724 4.767 -0.043 RESID 46 (M): C 173.698 173.698 173.794 -0.096 RESID 46 (M): CA 54.230 54.230 54.853 -0.624 RESID 46 (M): CB 34.793 34.793 34.953 -0.161 RESID 46 (M): H 7.657 7.657 7.507 0.150 RESID 47 (V): N 120.757 120.757 121.346 -0.589 RESID 47 (V): HA 4.279 4.279 4.474 -0.195 RESID 47 (V): C 174.985 174.985 175.386 -0.401 RESID 47 (V): CA 61.036 61.036 61.173 -0.137 RESID 47 (V): CB 33.826 33.826 34.533 -0.708 RESID 47 (V): H 8.459 8.459 8.350 0.109 RESID 48 (D): N 126.251 126.251 127.116 -0.865 RESID 48 (D): HA 4.473 4.473 4.655 -0.182 RESID 48 (D): C 175.819 175.819 175.587 0.232 RESID 48 (D): CA 55.472 55.472 55.154 0.319 RESID 48 (D): CB 42.134 42.134 41.548 0.586 RESID 48 (D): H 8.929 8.929 8.677 0.252 RESID 49 (R): N 122.995 122.995 120.592 2.403 RESID 49 (R): HA 4.759 4.759 5.366 -0.607 RESID 49 (R): C 176.363 176.363 175.233 1.130 RESID 49 (R): CA 54.614 54.614 54.461 0.153 RESID 49 (R): CB 34.470 34.470 34.784 -0.314 RESID 49 (R): H 8.534 8.534 8.209 0.325 RESID 50 (W): N 125.191 125.191 121.754 3.437 RESID 50 (W): HA 4.664 4.664 5.153 -0.489 RESID 50 (W): CA 55.595 55.595 55.453 0.142 RESID 50 (W): CB 29.113 29.113 29.081 0.032 RESID 50 (W): H 9.111 9.111 8.392 0.719 RESID 51 (P): HA 4.345 4.345 4.221 0.124 RESID 51 (P): C 178.698 178.698 177.552 1.146 RESID 51 (P): CA 64.574 64.574 65.212 -0.638 RESID 51 (P): CB 32.163 32.163 32.037 0.126 RESID 52 (E): N 116.570 116.570 118.292 -1.722 RESID 52 (E): HA 3.970 3.970 4.184 -0.214 RESID 52 (E): C 178.031 178.031 177.869 0.162 RESID 52 (E): CA 60.758 60.758 58.814 1.944 RESID 52 (E): CB 29.614 29.614 29.361 0.253 RESID 52 (E): H 9.951 9.951 8.928 1.023 RESID 53 (T): N 103.788 103.788 107.340 -3.552 RESID 53 (T): HA 4.135 4.135 4.329 -0.194 RESID 53 (T): C 175.731 175.731 175.373 0.358 RESID 53 (T): CA 60.427 60.427 62.150 -1.723 RESID 53 (T): CB 70.762 70.762 71.554 -0.792 RESID 53 (T): H 7.120 7.120 7.674 -0.554 RESID 54 (G): N 109.195 109.195 111.660 -2.465 RESID 54 (G): C 174.593 174.593 173.266 1.327 RESID 54 (G): CA 45.748 45.748 45.018 0.730 RESID 54 (G): H 8.227 8.227 8.270 -0.043 RESID 55 (Y): N 119.038 119.038 119.748 -0.710 RESID 55 (Y): HA 5.705 5.705 4.739 0.966 RESID 55 (Y): C 177.556 177.556 176.132 1.424 RESID 55 (Y): CA 53.730 53.730 57.244 -3.514 RESID 55 (Y): CB 38.741 38.741 39.456 -0.715 RESID 55 (Y): H 7.353 7.353 7.281 0.072 RESID 56 (V): N 120.089 120.089 120.754 -0.665 RESID 56 (V): HA 3.613 3.613 4.067 -0.454 RESID 56 (V): C 174.564 174.564 176.533 -1.969 RESID 56 (V): CA 64.767 64.767 63.825 0.942 RESID 56 (V): CB 32.767 32.767 30.727 2.040 RESID 56 (V): H 8.252 8.252 8.653 -0.401 RESID 57 (K): N 127.233 127.233 127.938 -0.705 RESID 57 (K): HA 4.448 4.448 4.837 -0.389 RESID 57 (K): C 175.256 175.256 176.488 -1.232 RESID 57 (K): CA 57.983 57.983 59.134 -1.151 RESID 57 (K): CB 35.250 35.250 34.256 0.994 RESID 57 (K): H 9.005 9.005 9.081 -0.076 RESID 58 (K): N 115.918 115.918 115.629 0.289 RESID 58 (K): HA 5.370 5.370 4.854 0.516 RESID 58 (K): C 174.030 174.030 174.697 -0.667 RESID 58 (K): CA 54.854 54.854 55.236 -0.382 RESID 58 (K): CB 35.823 35.823 36.055 -0.232 RESID 58 (K): H 6.921 6.921 7.523 -0.602 RESID 59 (L): N 121.666 121.666 122.047 -0.381 RESID 59 (L): HA 4.649 4.649 4.404 0.245 RESID 59 (L): C 174.451 174.451 174.865 -0.414 RESID 59 (L): CA 53.472 53.472 54.409 -0.937 RESID 59 (L): CB 46.939 46.939 46.109 0.830 RESID 59 (L): H 8.793 8.793 8.790 0.003 RESID 60 (Q): N 121.710 121.710 124.896 -3.186 RESID 60 (Q): HA 4.436 4.436 4.496 -0.060 RESID 60 (Q): C 176.636 176.636 175.677 0.959 RESID 60 (Q): CA 54.917 54.917 56.087 -1.170 RESID 60 (Q): CB 30.336 30.336 29.653 0.683 RESID 60 (Q): H 8.879 8.879 8.671 0.208 RESID 61 (R): N 126.172 126.172 124.632 1.540 RESID 61 (R): HA 4.543 4.543 4.691 -0.148 RESID 61 (R): C 178.315 178.315 178.115 0.200 RESID 61 (R): CA 57.573 57.573 55.954 1.619 RESID 61 (R): CB 31.901 31.901 30.992 0.909 RESID 61 (R): H 9.387 9.387 8.615 0.772 RESID 62 (R): N 123.754 123.754 119.064 4.690 RESID 62 (R): HA 3.868 3.868 4.108 -0.240 RESID 62 (R): C 176.508 176.508 176.212 0.296 RESID 62 (R): CA 59.863 59.863 58.199 1.664 RESID 62 (R): CB 29.464 29.464 29.889 -0.425 RESID 62 (R): H 9.385 9.385 8.683 0.702 RESID 63 (D): N 116.155 116.155 117.008 -0.853 RESID 63 (D): HA 4.431 4.431 4.812 -0.381 RESID 63 (D): C 176.163 176.163 175.550 0.613 RESID 63 (D): CA 53.186 53.186 53.228 -0.042 RESID 63 (D): CB 39.756 39.756 41.018 -1.262 RESID 63 (D): H 7.505 7.505 8.167 -0.662 RESID 64 (N): N 110.183 110.183 114.360 -4.177 RESID 64 (N): HA 4.087 4.087 4.244 -0.157 RESID 64 (N): C 175.432 175.432 173.569 1.863 RESID 64 (N): CA 55.430 55.430 54.434 0.996 RESID 64 (N): CB 36.034 36.034 36.482 -0.448 RESID 64 (N): H 7.791 7.791 8.133 -0.342 RESID 65 (T): N 112.736 112.736 110.487 2.249 RESID 65 (T): HA 4.414 4.414 4.460 -0.046 RESID 65 (T): C 173.653 173.653 173.918 -0.265 RESID 65 (T): CA 62.342 62.342 60.286 2.056 RESID 65 (T): CB 70.946 70.946 70.371 0.576 RESID 65 (T): H 7.921 7.921 7.250 0.671 RESID 66 (F): N 118.850 118.850 125.527 -6.677 RESID 66 (F): HA 5.144 5.144 4.485 0.659 RESID 66 (F): C 174.762 174.762 175.114 -0.352 RESID 66 (F): CA 58.479 58.479 58.923 -0.444 RESID 66 (F): CB 42.263 42.263 39.085 3.178 RESID 66 (F): H 8.926 8.926 8.756 0.170 RESID 67 (F): N 124.259 124.259 127.124 -2.865 RESID 67 (F): HA 4.664 4.664 4.735 -0.071 RESID 67 (F): C 173.553 173.553 173.194 0.359 RESID 67 (F): CA 55.904 55.904 56.306 -0.402 RESID 67 (F): CB 42.337 42.337 42.051 0.286 RESID 67 (F): H 9.142 9.142 8.305 0.837 RESID 68 (Y): N 122.881 122.881 126.772 -3.891 RESID 68 (Y): HA 4.871 4.871 4.582 0.289 RESID 68 (Y): C 174.835 174.835 175.290 -0.455 RESID 68 (Y): CA 57.393 57.393 58.382 -0.989 RESID 68 (Y): CB 40.189 40.189 38.814 1.375 RESID 68 (Y): H 8.064 8.064 8.137 -0.073 RESID 69 (Y): N 118.675 118.675 123.240 -4.565 RESID 69 (Y): HA 5.025 5.025 4.798 0.227 RESID 69 (Y): C 177.181 177.181 175.227 1.954 RESID 69 (Y): CA 56.912 56.912 57.229 -0.317 RESID 69 (Y): CB 43.423 43.423 41.535 1.887 RESID 69 (Y): H 8.384 8.384 8.535 -0.151 RESID 70 (N): N 122.917 122.917 119.149 3.768 RESID 70 (N): HA 4.795 4.795 4.810 -0.015 RESID 70 (N): C 175.433 175.433 175.958 -0.525 RESID 70 (N): CA 53.359 53.359 52.691 0.668 RESID 70 (N): CB 39.377 39.377 40.211 -0.834 RESID 70 (N): H 9.832 9.832 8.697 1.135 RESID 71 (K): N 123.116 123.116 120.048 3.068 RESID 71 (K): HA 2.239 2.239 4.392 -2.153 RESID 71 (K): C 175.495 175.495 177.525 -2.030 RESID 71 (K): CA 58.421 58.421 58.082 0.339 RESID 71 (K): CB 32.077 32.077 32.163 -0.086 RESID 71 (K): H 8.047 8.047 8.482 -0.435 RESID 72 (E): N 113.242 113.242 121.282 -8.040 RESID 72 (E): HA 4.378 4.378 4.325 0.053 RESID 72 (E): C 175.018 175.018 175.660 -0.642 RESID 72 (E): CA 54.807 54.807 55.773 -0.966 RESID 72 (E): CB 30.432 30.432 27.447 2.985 RESID 72 (E): H 7.335 7.335 8.275 -0.940 RESID 73 (R): N 118.120 118.120 120.428 -2.308 RESID 73 (R): HA 3.354 3.354 3.932 -0.578 RESID 73 (R): C 175.859 175.859 176.177 -0.318 RESID 73 (R): CA 57.674 57.674 57.432 0.242 RESID 73 (R): CB 31.134 31.134 30.098 1.036 RESID 73 (R): H 8.174 8.174 8.267 -0.093 RESID 74 (E): N 127.360 127.360 122.127 5.233 RESID 74 (E): HA 4.493 4.493 4.336 0.157 RESID 74 (E): C 176.415 176.415 175.261 1.154 RESID 74 (E): CA 57.061 57.061 55.535 1.526 RESID 74 (E): CB 33.462 33.462 29.646 3.816 RESID 74 (E): H 10.788 10.788 8.482 2.307 RESID 75 (C): N 123.441 123.441 120.210 3.231 RESID 75 (C): HA 3.476 3.476 4.429 -0.953 RESID 75 (C): C 174.198 174.198 173.556 0.642 RESID 75 (C): CA 59.022 59.022 58.949 0.073 RESID 75 (C): CB 26.222 26.222 27.908 -1.686 RESID 75 (C): H 9.198 9.198 7.516 1.682 RESID 76 (E): N 131.177 131.177 126.176 5.001 RESID 76 (E): HA 3.995 3.995 4.279 -0.284 RESID 76 (E): C 177.122 177.122 176.175 0.947 RESID 76 (E): CA 56.816 56.816 54.884 1.932 RESID 76 (E): CB 30.668 30.668 32.020 -1.352 RESID 76 (E): H 8.452 8.452 8.079 0.373 RESID 77 (D): N 123.154 123.154 122.129 1.025 RESID 77 (D): HA 4.336 4.336 4.356 -0.020 RESID 77 (D): C 179.545 179.545 177.615 1.930 RESID 77 (D): CA 58.610 58.610 57.715 0.895 RESID 77 (D): CB 39.949 39.949 40.473 -0.524 RESID 77 (D): H 9.067 9.067 8.809 0.258 RESID 78 (K): N 116.055 116.055 118.195 -2.140 RESID 78 (K): HA 4.298 4.298 4.022 0.276 RESID 78 (K): C 176.146 176.146 178.870 -2.724 RESID 78 (K): CA 58.484 58.484 59.014 -0.530 RESID 78 (K): CB 31.840 31.840 31.896 -0.056 RESID 78 (K): H 8.664 8.664 8.284 0.380 RESID 79 (E): N 117.481 117.481 119.650 -2.169 RESID 79 (E): HA 4.447 4.447 4.148 0.299 RESID 79 (E): C 177.666 177.666 178.896 -1.230 RESID 79 (E): CA 55.605 55.605 58.550 -2.945 RESID 79 (E): CB 30.988 30.988 29.944 1.044 RESID 79 (E): H 7.735 7.735 8.178 -0.443 RESID 80 (V): N 121.192 121.192 120.188 1.004 RESID 80 (V): HA 3.243 3.243 3.681 -0.438 RESID 80 (V): C 176.731 176.731 177.344 -0.613 RESID 80 (V): CA 66.875 66.875 66.804 0.071 RESID 80 (V): CB 32.173 32.173 31.287 0.886 RESID 80 (V): H 7.274 7.274 7.550 -0.276 RESID 81 (H): N 112.861 112.861 117.384 -4.523 RESID 81 (H): HA 4.648 4.648 4.345 0.303 RESID 81 (H): C 175.330 175.330 177.998 -2.668 RESID 81 (H): CA 57.747 57.747 59.355 -1.608 RESID 81 (H): CB 29.180 29.180 30.239 -1.059 RESID 81 (H): H 8.157 8.157 7.696 0.461 RESID 82 (K): N 117.850 117.850 118.208 -0.358 RESID 82 (K): HA 4.011 4.011 4.210 -0.199 RESID 82 (K): C 177.430 177.430 177.698 -0.268 RESID 82 (K): CA 56.591 56.591 58.378 -1.787 RESID 82 (K): CB 33.083 33.083 32.970 0.113 RESID 82 (K): H 7.264 7.264 7.636 -0.372 RESID 83 (V): N 123.619 123.619 119.847 3.772 RESID 83 (V): HA 3.880 3.880 4.060 -0.180 RESID 83 (V): C 175.239 175.239 174.368 0.871 RESID 83 (V): CA 63.812 63.812 62.758 1.054 RESID 83 (V): CB 31.548 31.548 32.745 -1.197 RESID 83 (V): H 8.126 8.126 8.153 -0.027 RESID 84 (K): N 128.994 128.994 126.150 2.844 RESID 84 (K): HA 4.453 4.453 4.736 -0.283 RESID 84 (K): C 174.399 174.399 175.433 -1.034 RESID 84 (K): CA 55.817 55.817 54.540 1.277 RESID 84 (K): CB 34.106 34.106 35.304 -1.198 RESID 84 (K): H 9.031 9.031 8.396 0.635 RESID 85 (V): N 120.723 120.723 121.134 -0.411 RESID 85 (V): HA 4.030 4.030 4.572 -0.542 RESID 85 (V): C 175.482 175.482 174.539 0.943 RESID 85 (V): CA 61.642 61.642 61.140 0.502 RESID 85 (V): CB 32.488 32.488 33.733 -1.245 RESID 85 (V): H 8.299 8.299 9.021 -0.722 RESID 86 (Y): N 126.214 126.214 128.613 -2.399 RESID 86 (Y): HA 4.726 4.726 4.783 -0.057 RESID 86 (Y): C 175.214 175.214 175.020 0.194 RESID 86 (Y): CA 58.540 58.540 56.426 2.114 RESID 86 (Y): CB 41.052 41.052 39.131 1.921 RESID 86 (Y): H 8.077 8.077 8.820 -0.744 RESID 87 (V): N 123.680 123.680 121.382 2.298 RESID 87 (V): HA 4.196 4.196 4.297 -0.101 RESID 87 (V): C 174.322 174.322 174.306 0.016 RESID 87 (V): CA 61.901 61.901 60.546 1.355 RESID 87 (V): CB 33.779 33.779 33.280 0.499 RESID 87 (V): H 8.133 8.133 8.722 -0.589 N HA C CA CB H RESID 0 (M): 0.656 -0.178 1.497 -0.194 -0.786 0.352 RESID 1 (M): -3.833 -0.277 1.457 1.420 -3.279 0.092 RESID 2 (A): -2.982 -0.059 0.282 -0.338 -0.086 -0.132 RESID 3 (T): 0.260 0.405 0.031 -1.800 2.021 -0.511 RESID 4 (S): 2.788 0.028 0.419 -0.874 -0.965 0.436 RESID 5 (D): -1.828 -0.168 -0.260 -0.218 -0.211 0.110 RESID 6 (V): -4.190 -0.178 0.274 0.746 -1.055 -0.352 RESID 7 (K): -2.803 ----- ----- -0.720 2.089 -0.110 RESID 8 (P): ----- -0.653 0.149 0.068 -0.633 ----- RESID 9 (K): 3.490 -0.233 0.144 0.565 0.047 0.910 RESID 10 (S): -2.906 -0.240 -0.574 -0.595 -1.795 -0.014 RESID 11 (I): -0.426 0.027 0.207 -0.031 -0.487 -0.408 RESID 12 (S): 0.545 -0.171 0.024 0.641 0.172 -0.190 RESID 13 (R): -0.163 0.349 0.920 -0.159 -0.290 -0.089 RESID 14 (A): -0.221 -0.174 -0.232 0.345 0.338 0.528 RESID 15 (K): -2.497 -0.117 0.492 0.761 2.305 -0.117 RESID 16 (K): -2.935 0.115 0.308 -1.042 0.786 0.115 RESID 17 (W): -0.208 -1.001 0.148 3.743 -0.913 0.616 RESID 18 (S): -0.283 -0.093 -1.595 0.606 -0.354 -1.868 RESID 19 (E): -3.032 -0.223 -0.411 0.544 -1.251 0.631 RESID 20 (E): -0.771 0.109 0.895 0.259 0.755 -0.578 RESID 21 (I): 1.672 -0.083 -1.419 -1.250 -0.685 -0.805 RESID 22 (E): 0.879 -0.024 -0.239 -0.714 -1.024 -0.201 RESID 23 (N): -3.082 0.176 -0.289 -0.285 0.409 -0.501 RESID 24 (L): 2.075 0.369 -0.687 1.514 0.474 0.675 RESID 25 (Y): -1.181 -0.114 -0.491 0.175 -0.781 0.689 RESID 26 (R): -0.009 -0.358 0.823 0.738 -1.065 -0.293 RESID 27 (F): 0.429 -0.203 0.696 2.123 -0.740 -0.131 RESID 28 (Q): 1.250 0.523 3.094 0.189 -1.978 0.221 RESID 29 (Q): 4.247 0.025 0.396 0.144 1.546 0.380 RESID 30 (A): -0.409 -0.097 -1.998 -0.201 -0.143 -0.166 RESID 31 (G): -0.732 ----- -0.046 0.389 ----- -0.363 RESID 32 (Y): 1.623 -0.228 -1.829 0.273 2.354 0.300 RESID 33 (R): -2.229 -0.048 0.390 3.395 1.415 1.096 RESID 34 (D): -9.029 -0.646 -1.258 -0.394 -1.973 -0.561 RESID 35 (E): -0.772 -0.835 -1.288 -0.535 1.098 -0.548 RESID 36 (I): -1.896 -0.149 1.402 -0.897 -1.104 -0.937 RESID 37 (E): 0.863 -0.006 -0.520 -0.205 0.103 0.640 RESID 38 (Y): -3.206 -0.478 -0.959 1.305 1.658 0.024 RESID 39 (K): -2.843 -0.032 0.282 0.613 0.142 -0.207 RESID 40 (Q): -0.100 0.021 0.415 0.048 -0.165 0.129 RESID 41 (V): 0.755 -0.068 0.408 0.280 0.651 0.743 RESID 42 (K): -1.394 -0.007 0.109 -1.142 -1.364 0.668 RESID 43 (Q): -0.173 0.004 0.029 0.027 -0.327 -0.226 RESID 44 (V): -3.826 0.109 1.305 0.267 0.380 -0.747 RESID 45 (A): 1.403 -0.256 1.116 0.379 0.955 0.477 RESID 46 (M): -2.236 -0.043 -0.096 -0.624 -0.161 0.150 RESID 47 (V): -0.589 -0.195 -0.401 -0.137 -0.708 0.109 RESID 48 (D): -0.865 -0.182 0.232 0.319 0.586 0.252 RESID 49 (R): 2.403 -0.607 1.130 0.153 -0.314 0.325 RESID 50 (W): 3.437 -0.489 ----- 0.142 0.032 0.719 RESID 51 (P): ----- 0.124 1.146 -0.638 0.126 ----- RESID 52 (E): -1.722 -0.214 0.162 1.944 0.253 1.023 RESID 53 (T): -3.552 -0.194 0.358 -1.723 -0.792 -0.554 RESID 54 (G): -2.465 ----- 1.327 0.730 ----- -0.043 RESID 55 (Y): -0.710 0.966 1.424 -3.514 -0.715 0.072 RESID 56 (V): -0.665 -0.454 -1.969 0.942 2.040 -0.401 RESID 57 (K): -0.705 -0.389 -1.232 -1.151 0.994 -0.076 RESID 58 (K): 0.289 0.516 -0.667 -0.382 -0.232 -0.602 RESID 59 (L): -0.381 0.245 -0.414 -0.937 0.830 0.003 RESID 60 (Q): -3.186 -0.060 0.959 -1.170 0.683 0.208 RESID 61 (R): 1.540 -0.148 0.200 1.619 0.909 0.772 RESID 62 (R): 4.690 -0.240 0.296 1.664 -0.425 0.702 RESID 63 (D): -0.853 -0.381 0.613 -0.042 -1.262 -0.662 RESID 64 (N): -4.177 -0.157 1.863 0.996 -0.448 -0.342 RESID 65 (T): 2.249 -0.046 -0.265 2.056 0.576 0.671 RESID 66 (F): -6.677 0.659 -0.352 -0.444 3.178 0.170 RESID 67 (F): -2.865 -0.071 0.359 -0.402 0.286 0.837 RESID 68 (Y): -3.891 0.289 -0.455 -0.989 1.375 -0.073 RESID 69 (Y): -4.565 0.227 1.954 -0.317 1.887 -0.151 RESID 70 (N): 3.768 -0.015 -0.525 0.668 -0.834 1.135 RESID 71 (K): 3.068 -2.153 -2.030 0.339 -0.086 -0.435 RESID 72 (E): -8.040 0.053 -0.642 -0.966 2.985 -0.940 RESID 73 (R): -2.308 -0.578 -0.318 0.242 1.036 -0.093 RESID 74 (E): 5.233 0.157 1.154 1.526 3.816 2.307 RESID 75 (C): 3.231 -0.953 0.642 0.073 -1.686 1.682 RESID 76 (E): 5.001 -0.284 0.947 1.932 -1.352 0.373 RESID 77 (D): 1.025 -0.020 1.930 0.895 -0.524 0.258 RESID 78 (K): -2.140 0.276 -2.724 -0.530 -0.056 0.380 RESID 79 (E): -2.169 0.299 -1.230 -2.945 1.044 -0.443 RESID 80 (V): 1.004 -0.438 -0.613 0.071 0.886 -0.276 RESID 81 (H): -4.523 0.303 -2.668 -1.608 -1.059 0.461 RESID 82 (K): -0.358 -0.199 -0.268 -1.787 0.113 -0.372 RESID 83 (V): 3.772 -0.180 0.871 1.054 -1.197 -0.027 RESID 84 (K): 2.844 -0.283 -1.034 1.277 -1.198 0.635 RESID 85 (V): -0.411 -0.542 0.943 0.502 -1.245 -0.722 RESID 86 (Y): -2.399 -0.057 0.194 2.114 1.921 -0.744 RESID 87 (V): 2.298 -0.101 0.016 1.355 0.499 -0.589 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 86 Average Difference: 0.624 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 90 Average Difference: 0.112 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 86 Average Difference: -0.052 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 89 Average Difference: -0.105 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 87 Average Difference: -0.107 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 86 Average Difference: -0.064 +/- 0.619 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.570 -0.440 RESID -1 (H): CA 54.849 54.849 56.391 -1.542 RESID -1 (H): CB 31.673 31.673 29.933 1.740 RESID 0 (M): N 120.413 120.413 123.017 -2.604 RESID 0 (M): HA 4.350 4.350 4.637 -0.287 RESID 0 (M): C 175.829 175.829 174.335 1.494 RESID 0 (M): CA 55.134 55.134 55.195 -0.061 RESID 0 (M): CB 32.391 32.391 32.879 -0.488 RESID 0 (M): H 8.332 8.332 8.006 0.326 RESID 1 (M): N 121.120 121.120 117.575 3.545 RESID 1 (M): HA 4.443 4.443 4.810 -0.367 RESID 1 (M): C 175.772 175.772 174.228 1.544 RESID 1 (M): CA 55.446 55.446 54.340 1.106 RESID 1 (M): CB 32.774 32.774 35.045 -2.271 RESID 1 (M): H 8.287 8.287 7.437 0.850 RESID 2 (A): N 125.673 125.673 124.573 1.100 RESID 2 (A): HA 4.367 4.367 4.540 -0.173 RESID 2 (A): C 177.821 177.821 177.393 0.428 RESID 2 (A): CA 52.568 52.568 52.518 0.050 RESID 2 (A): CB 19.237 19.237 19.558 -0.321 RESID 2 (A): H 8.373 8.373 8.319 0.054 RESID 3 (T): N 113.038 113.038 113.067 -0.029 RESID 3 (T): HA 4.354 4.354 4.364 -0.010 RESID 3 (T): C 174.577 174.577 174.941 -0.364 RESID 3 (T): CA 61.679 61.679 62.185 -0.506 RESID 3 (T): CB 69.864 69.864 69.207 0.658 RESID 3 (T): H 8.099 8.099 8.119 -0.020 RESID 4 (S): N 117.235 117.235 118.701 -1.466 RESID 4 (S): HA 4.440 4.440 4.488 -0.048 RESID 4 (S): C 173.887 173.887 174.615 -0.728 RESID 4 (S): CA 58.314 58.314 58.750 -0.436 RESID 4 (S): CB 63.951 63.951 64.037 -0.086 RESID 4 (S): H 8.238 8.238 7.829 0.409 RESID 5 (D): N 122.543 122.543 122.230 0.313 RESID 5 (D): HA 4.583 4.583 4.755 -0.172 RESID 5 (D): C 175.690 175.690 175.224 0.466 RESID 5 (D): CA 54.146 54.146 53.550 0.596 RESID 5 (D): CB 41.166 41.166 42.227 -1.061 RESID 5 (D): H 8.321 8.321 8.431 -0.110 RESID 6 (V): N 121.235 121.235 120.659 0.576 RESID 6 (V): HA 4.098 4.098 4.270 -0.172 RESID 6 (V): C 175.211 175.211 175.449 -0.238 RESID 6 (V): CA 62.322 62.322 61.863 0.459 RESID 6 (V): CB 32.581 32.581 32.387 0.194 RESID 6 (V): H 7.942 7.942 8.401 -0.459 RESID 7 (K): N 125.356 125.356 130.037 -4.681 RESID 7 (K): CA 53.311 53.311 54.184 -0.873 RESID 7 (K): CB 33.494 33.494 31.506 1.988 RESID 7 (K): H 8.383 8.383 8.468 -0.085 RESID 8 (P): HA 3.959 3.959 4.572 -0.613 RESID 8 (P): C 176.346 176.346 176.212 0.134 RESID 8 (P): CA 62.993 62.993 62.871 0.122 RESID 8 (P): CB 32.003 32.003 32.565 -0.562 RESID 9 (K): N 122.609 122.609 119.942 2.667 RESID 9 (K): HA 4.287 4.287 4.444 -0.157 RESID 9 (K): C 177.164 177.164 177.002 0.162 RESID 9 (K): CA 57.222 57.222 56.939 0.283 RESID 9 (K): CB 33.962 33.962 33.578 0.385 RESID 9 (K): H 9.393 9.393 8.498 0.895 RESID 10 (S): N 111.655 111.655 113.852 -2.197 RESID 10 (S): HA 4.563 4.563 4.790 -0.227 RESID 10 (S): C 171.697 171.697 172.271 -0.574 RESID 10 (S): CA 57.614 57.614 58.118 -0.504 RESID 10 (S): CB 64.687 64.687 66.467 -1.780 RESID 10 (S): H 7.846 7.846 7.791 0.055 RESID 11 (I): N 121.054 121.054 121.484 -0.430 RESID 11 (I): HA 4.531 4.531 4.731 -0.200 RESID 11 (I): C 175.460 175.460 175.308 0.152 RESID 11 (I): CA 60.794 60.794 60.748 0.046 RESID 11 (I): CB 41.105 41.105 41.578 -0.473 RESID 11 (I): H 8.128 8.128 8.516 -0.388 RESID 12 (S): N 122.340 122.340 121.947 0.393 RESID 12 (S): HA 4.757 4.757 4.958 -0.201 RESID 12 (S): C 172.771 172.771 172.927 -0.156 RESID 12 (S): CA 56.498 56.498 55.793 0.705 RESID 12 (S): CB 65.418 65.418 65.177 0.242 RESID 12 (S): H 8.782 8.782 9.105 -0.323 RESID 13 (R): N 119.603 119.603 121.188 -1.585 RESID 13 (R): HA 4.876 4.876 4.503 0.373 RESID 13 (R): C 176.720 176.720 175.854 0.866 RESID 13 (R): CA 54.308 54.308 54.144 0.164 RESID 13 (R): CB 31.754 31.754 31.351 0.403 RESID 13 (R): H 8.374 8.374 8.519 -0.145 RESID 14 (A): N 127.004 127.004 128.613 -1.609 RESID 14 (A): HA 4.110 4.110 4.279 -0.169 RESID 14 (A): C 176.523 176.523 176.937 -0.414 RESID 14 (A): CA 52.542 52.542 52.656 -0.114 RESID 14 (A): CB 20.087 20.087 19.744 0.343 RESID 14 (A): H 8.725 8.725 8.250 0.475 RESID 15 (K): N 117.157 117.157 120.742 -3.585 RESID 15 (K): HA 4.372 4.372 4.380 -0.008 RESID 15 (K): C 176.383 176.383 176.543 -0.160 RESID 15 (K): CA 56.626 56.626 57.658 -1.032 RESID 15 (K): CB 34.610 34.610 33.010 1.600 RESID 15 (K): H 8.518 8.518 8.691 -0.173 RESID 16 (K): N 116.265 116.265 117.449 -1.184 RESID 16 (K): HA 4.575 4.575 4.548 0.027 RESID 16 (K): C 174.584 174.584 174.667 -0.083 RESID 16 (K): CA 54.694 54.694 54.389 0.305 RESID 16 (K): CB 35.604 35.604 35.019 0.585 RESID 16 (K): H 7.429 7.429 7.645 -0.216 RESID 17 (W): N 123.638 123.638 121.423 2.215 RESID 17 (W): HA 3.785 3.785 4.693 -0.908 RESID 17 (W): C 174.781 174.781 174.991 -0.210 RESID 17 (W): CA 61.877 61.877 57.673 4.204 RESID 17 (W): CB 28.921 28.921 30.197 -1.276 RESID 17 (W): H 9.412 9.412 8.549 0.863 RESID 18 (S): N 119.926 119.926 119.041 0.885 RESID 18 (S): HA 3.831 3.831 3.731 0.100 RESID 18 (S): C 172.100 172.100 173.780 -1.680 RESID 18 (S): CA 56.830 56.830 56.374 0.456 RESID 18 (S): CB 66.241 66.241 65.548 0.693 RESID 18 (S): H 6.081 6.081 7.704 -1.623 RESID 19 (E): N 120.673 120.673 122.136 -1.463 RESID 19 (E): HA 3.647 3.647 3.962 -0.315 RESID 19 (E): C 177.682 177.682 178.085 -0.403 RESID 19 (E): CA 60.579 60.579 60.162 0.417 RESID 19 (E): CB 28.623 28.623 29.372 -0.749 RESID 19 (E): H 9.355 9.355 8.671 0.684 RESID 20 (E): N 117.979 117.979 117.723 0.256 RESID 20 (E): HA 4.224 4.224 4.073 0.151 RESID 20 (E): C 179.454 179.454 178.600 0.854 RESID 20 (E): CA 59.251 59.251 59.015 0.236 RESID 20 (E): CB 29.715 29.715 29.288 0.427 RESID 20 (E): H 7.946 7.946 7.617 0.329 RESID 21 (I): N 121.560 121.560 120.291 1.269 RESID 21 (I): HA 3.777 3.777 3.942 -0.165 RESID 21 (I): C 176.700 176.700 178.076 -1.376 RESID 21 (I): CA 61.978 61.978 62.633 -0.655 RESID 21 (I): CB 36.094 36.094 36.778 -0.684 RESID 21 (I): H 7.122 7.122 8.040 -0.918 RESID 22 (E): N 121.372 121.372 120.650 0.722 RESID 22 (E): HA 3.999 3.999 3.995 0.004 RESID 22 (E): C 178.416 178.416 178.959 -0.543 RESID 22 (E): CA 59.018 59.018 60.001 -0.983 RESID 22 (E): CB 28.152 28.152 29.485 -1.333 RESID 22 (E): H 8.017 8.017 8.194 -0.177 RESID 23 (N): N 114.717 114.717 117.801 -3.084 RESID 23 (N): HA 4.737 4.737 4.628 0.109 RESID 23 (N): C 177.565 177.565 177.732 -0.167 RESID 23 (N): CA 56.364 56.364 56.361 0.003 RESID 23 (N): CB 38.806 38.806 38.624 0.182 RESID 23 (N): H 7.352 7.352 7.843 -0.491 RESID 24 (L): N 122.083 122.083 120.925 1.158 RESID 24 (L): HA 4.403 4.403 3.981 0.422 RESID 24 (L): C 178.487 178.487 179.078 -0.591 RESID 24 (L): CA 59.497 59.497 58.183 1.314 RESID 24 (L): CB 42.235 42.235 41.908 0.327 RESID 24 (L): H 8.232 8.232 7.696 0.536 RESID 25 (Y): N 118.898 118.898 119.995 -1.097 RESID 25 (Y): HA 4.075 4.075 4.150 -0.075 RESID 25 (Y): C 177.164 177.164 177.588 -0.424 RESID 25 (Y): CA 61.541 61.541 61.402 0.139 RESID 25 (Y): CB 37.534 37.534 38.329 -0.795 RESID 25 (Y): H 9.056 9.056 8.664 0.393 RESID 26 (R): N 119.000 119.000 118.791 0.209 RESID 26 (R): HA 3.358 3.358 3.500 -0.142 RESID 26 (R): C 179.709 179.709 178.828 0.881 RESID 26 (R): CA 60.269 60.269 59.467 0.802 RESID 26 (R): CB 28.594 28.594 29.564 -0.970 RESID 26 (R): H 7.672 7.672 7.749 -0.077 RESID 27 (F): N 119.640 119.640 119.678 -0.038 RESID 27 (F): HA 3.870 3.870 4.135 -0.265 RESID 27 (F): C 178.542 178.542 177.980 0.562 RESID 27 (F): CA 64.432 64.432 62.535 1.897 RESID 27 (F): CB 37.960 37.960 38.682 -0.722 RESID 27 (F): H 8.497 8.497 8.618 -0.121 RESID 28 (Q): N 120.400 120.400 118.984 1.416 RESID 28 (Q): HA 4.725 4.725 4.060 0.665 RESID 28 (Q): C 182.258 182.258 178.491 3.767 RESID 28 (Q): CA 58.963 58.963 58.700 0.263 RESID 28 (Q): CB 26.761 26.761 28.585 -1.824 RESID 28 (Q): H 8.995 8.995 8.624 0.371 RESID 29 (Q): N 122.649 122.649 117.990 4.659 RESID 29 (Q): HA 3.956 3.956 3.817 0.139 RESID 29 (Q): C 177.046 177.046 178.147 -1.101 RESID 29 (Q): CA 58.229 58.229 58.194 0.035 RESID 29 (Q): CB 29.211 29.211 27.814 1.397 RESID 29 (Q): H 8.728 8.728 8.062 0.666 RESID 30 (A): N 117.672 117.672 116.599 1.073 RESID 30 (A): HA 4.129 4.129 3.906 0.223 RESID 30 (A): C 175.371 175.371 176.878 -1.507 RESID 30 (A): CA 52.212 52.212 53.114 -0.902 RESID 30 (A): CB 19.196 19.196 18.621 0.575 RESID 30 (A): H 7.120 7.120 8.143 -1.023 RESID 31 (G): N 103.200 103.200 102.829 0.371 RESID 31 (G): C 173.625 173.625 173.845 -0.220 RESID 31 (G): CA 45.308 45.308 44.459 0.848 RESID 31 (G): H 7.474 7.474 7.481 -0.007 RESID 32 (Y): N 121.303 121.303 119.599 1.704 RESID 32 (Y): HA 4.937 4.937 4.776 0.161 RESID 32 (Y): C 174.419 174.419 175.909 -1.490 RESID 32 (Y): CA 56.212 56.212 55.368 0.844 RESID 32 (Y): CB 42.414 42.414 40.354 2.060 RESID 32 (Y): H 8.403 8.403 7.842 0.561 RESID 33 (R): N 118.245 118.245 119.586 -1.341 RESID 33 (R): HA 3.951 3.951 3.944 0.007 RESID 33 (R): C 175.618 175.618 175.221 0.397 RESID 33 (R): CA 60.574 60.574 57.022 3.552 RESID 33 (R): CB 31.985 31.985 30.443 1.542 RESID 33 (R): H 9.571 9.571 8.686 0.885 RESID 34 (D): N 105.630 105.630 115.285 -9.655 RESID 34 (D): HA 3.823 3.823 4.340 -0.517 RESID 34 (D): C 174.754 174.754 175.741 -0.987 RESID 34 (D): CA 52.265 52.265 52.564 -0.299 RESID 34 (D): CB 39.819 39.819 42.941 -3.122 RESID 34 (D): H 6.995 6.995 7.637 -0.642 RESID 35 (E): N 118.215 118.215 119.649 -1.434 RESID 35 (E): HA 2.903 2.903 3.703 -0.800 RESID 35 (E): C 177.043 177.043 178.699 -1.656 RESID 35 (E): CA 58.601 58.601 59.647 -1.046 RESID 35 (E): CB 30.113 30.113 29.440 0.673 RESID 35 (E): H 7.818 7.818 8.278 -0.460 RESID 36 (I): N 118.404 118.404 118.727 -0.323 RESID 36 (I): HA 3.421 3.421 3.598 -0.177 RESID 36 (I): C 179.143 179.143 177.981 1.162 RESID 36 (I): CA 64.460 64.460 63.892 0.568 RESID 36 (I): CB 36.502 36.502 36.381 0.121 RESID 36 (I): H 6.833 6.833 7.583 -0.750 RESID 37 (E): N 120.573 120.573 119.801 0.772 RESID 37 (E): HA 4.006 4.006 3.952 0.054 RESID 37 (E): C 178.417 178.417 178.469 -0.052 RESID 37 (E): CA 59.424 59.424 58.924 0.500 RESID 37 (E): CB 29.898 29.898 29.044 0.854 RESID 37 (E): H 8.463 8.463 7.955 0.508 RESID 38 (Y): N 117.942 117.942 120.772 -2.830 RESID 38 (Y): HA 3.483 3.483 3.181 0.302 RESID 38 (Y): C 176.772 176.772 177.409 -0.637 RESID 38 (Y): CA 62.767 62.767 61.219 1.548 RESID 38 (Y): CB 39.979 39.979 38.419 1.560 RESID 38 (Y): H 7.949 7.949 7.742 0.207 RESID 39 (K): N 115.539 115.539 118.089 -2.550 RESID 39 (K): HA 3.648 3.648 3.586 0.062 RESID 39 (K): C 179.543 179.543 178.822 0.721 RESID 39 (K): CA 60.647 60.647 59.913 0.734 RESID 39 (K): CB 32.223 32.223 31.941 0.282 RESID 39 (K): H 8.287 8.287 8.486 -0.199 RESID 40 (Q): N 118.265 118.265 119.401 -1.136 RESID 40 (Q): HA 4.011 4.011 3.971 0.040 RESID 40 (Q): C 178.263 178.263 178.110 0.153 RESID 40 (Q): CA 58.753 58.753 58.751 0.002 RESID 40 (Q): CB 28.576 28.576 28.581 -0.005 RESID 40 (Q): H 7.605 7.605 7.485 0.120 RESID 41 (V): N 118.627 118.627 119.053 -0.426 RESID 41 (V): HA 3.762 3.762 3.641 0.121 RESID 41 (V): C 178.092 178.092 177.606 0.486 RESID 41 (V): CA 65.709 65.709 65.472 0.237 RESID 41 (V): CB 32.642 32.642 31.846 0.796 RESID 41 (V): H 8.470 8.470 7.526 0.944 RESID 42 (K): N 115.117 115.117 116.671 -1.554 RESID 42 (K): HA 4.250 4.250 4.276 -0.026 RESID 42 (K): C 176.102 176.102 175.680 0.422 RESID 42 (K): CA 53.901 53.901 55.189 -1.288 RESID 42 (K): CB 31.165 31.165 32.285 -1.120 RESID 42 (K): H 8.263 8.263 7.317 0.946 RESID 43 (Q): N 116.108 116.108 116.422 -0.314 RESID 43 (Q): HA 3.968 3.968 3.930 0.038 RESID 43 (Q): C 175.125 175.125 175.054 0.071 RESID 43 (Q): CA 56.555 56.555 56.501 0.054 RESID 43 (Q): CB 25.912 25.912 26.323 -0.411 RESID 43 (Q): H 7.717 7.717 7.841 -0.124 RESID 44 (V): N 110.285 110.285 114.257 -3.972 RESID 44 (V): HA 4.558 4.558 4.433 0.125 RESID 44 (V): C 175.431 175.431 174.041 1.390 RESID 44 (V): CA 59.240 59.240 58.998 0.242 RESID 44 (V): CB 34.732 34.732 34.364 0.368 RESID 44 (V): H 6.817 6.817 7.587 -0.770 RESID 45 (A): N 123.422 123.422 122.268 1.154 RESID 45 (A): HA 4.355 4.355 4.562 -0.207 RESID 45 (A): C 177.543 177.543 176.673 0.870 RESID 45 (A): CA 52.821 52.821 52.190 0.631 RESID 45 (A): CB 19.812 19.812 19.227 0.585 RESID 45 (A): H 8.571 8.571 8.056 0.515 RESID 46 (M): N 114.808 114.808 119.636 -4.828 RESID 46 (M): HA 4.724 4.724 4.683 0.041 RESID 46 (M): C 173.698 173.698 174.269 -0.571 RESID 46 (M): CA 54.230 54.230 55.074 -0.844 RESID 46 (M): CB 34.793 34.793 35.637 -0.844 RESID 46 (M): H 7.657 7.657 7.773 -0.116 RESID 47 (V): N 120.757 120.757 123.870 -3.113 RESID 47 (V): HA 4.279 4.279 4.384 -0.105 RESID 47 (V): C 174.985 174.985 175.172 -0.187 RESID 47 (V): CA 61.036 61.036 60.632 0.404 RESID 47 (V): CB 33.826 33.826 33.134 0.692 RESID 47 (V): H 8.459 8.459 8.633 -0.174 RESID 48 (D): N 126.251 126.251 127.464 -1.213 RESID 48 (D): HA 4.473 4.473 4.569 -0.096 RESID 48 (D): C 175.819 175.819 175.497 0.322 RESID 48 (D): CA 55.472 55.472 55.057 0.415 RESID 48 (D): CB 42.134 42.134 41.526 0.608 RESID 48 (D): H 8.929 8.929 8.658 0.271 RESID 49 (R): N 122.995 122.995 121.571 1.424 RESID 49 (R): HA 4.759 4.759 5.225 -0.466 RESID 49 (R): C 176.363 176.363 175.879 0.484 RESID 49 (R): CA 54.614 54.614 54.841 -0.227 RESID 49 (R): CB 34.470 34.470 35.396 -0.926 RESID 49 (R): H 8.534 8.534 8.117 0.417 RESID 50 (W): N 125.191 125.191 122.992 2.199 RESID 50 (W): HA 4.664 4.664 5.055 -0.391 RESID 50 (W): CA 55.595 55.595 55.743 -0.148 RESID 50 (W): CB 29.113 29.113 29.308 -0.195 RESID 50 (W): H 9.111 9.111 8.500 0.611 RESID 51 (P): HA 4.345 4.345 4.238 0.107 RESID 51 (P): C 178.698 178.698 177.479 1.219 RESID 51 (P): CA 64.574 64.574 65.364 -0.790 RESID 51 (P): CB 32.163 32.163 32.074 0.089 RESID 52 (E): N 116.570 116.570 118.536 -1.966 RESID 52 (E): HA 3.970 3.970 4.193 -0.223 RESID 52 (E): C 178.031 178.031 177.875 0.156 RESID 52 (E): CA 60.758 60.758 58.738 2.020 RESID 52 (E): CB 29.614 29.614 29.759 -0.145 RESID 52 (E): H 9.951 9.951 9.060 0.891 RESID 53 (T): N 103.788 103.788 107.779 -3.991 RESID 53 (T): HA 4.135 4.135 4.501 -0.366 RESID 53 (T): C 175.731 175.731 175.309 0.422 RESID 53 (T): CA 60.427 60.427 62.273 -1.846 RESID 53 (T): CB 70.762 70.762 71.441 -0.678 RESID 53 (T): H 7.120 7.120 7.727 -0.607 RESID 54 (G): N 109.195 109.195 110.368 -1.173 RESID 54 (G): C 174.593 174.593 174.015 0.578 RESID 54 (G): CA 45.748 45.748 44.944 0.804 RESID 54 (G): H 8.227 8.227 8.197 0.030 RESID 55 (Y): N 119.038 119.038 119.344 -0.306 RESID 55 (Y): HA 5.705 5.705 4.593 1.112 RESID 55 (Y): C 177.556 177.556 176.235 1.321 RESID 55 (Y): CA 53.730 53.730 58.098 -4.368 RESID 55 (Y): CB 38.741 38.741 39.487 -0.746 RESID 55 (Y): H 7.353 7.353 7.410 -0.057 RESID 56 (V): N 120.089 120.089 121.210 -1.121 RESID 56 (V): HA 3.613 3.613 4.217 -0.604 RESID 56 (V): C 174.564 174.564 176.889 -2.325 RESID 56 (V): CA 64.767 64.767 63.732 1.035 RESID 56 (V): CB 32.767 32.767 31.029 1.738 RESID 56 (V): H 8.252 8.252 8.620 -0.368 RESID 57 (K): N 127.233 127.233 128.536 -1.303 RESID 57 (K): HA 4.448 4.448 4.716 -0.268 RESID 57 (K): C 175.256 175.256 176.278 -1.022 RESID 57 (K): CA 57.983 57.983 59.521 -1.538 RESID 57 (K): CB 35.250 35.250 33.806 1.444 RESID 57 (K): H 9.005 9.005 8.688 0.317 RESID 58 (K): N 115.918 115.918 114.616 1.302 RESID 58 (K): HA 5.370 5.370 4.782 0.588 RESID 58 (K): C 174.030 174.030 174.623 -0.593 RESID 58 (K): CA 54.854 54.854 55.238 -0.384 RESID 58 (K): CB 35.823 35.823 36.057 -0.234 RESID 58 (K): H 6.921 6.921 7.651 -0.730 RESID 59 (L): N 121.666 121.666 120.920 0.746 RESID 59 (L): HA 4.649 4.649 4.698 -0.049 RESID 59 (L): C 174.451 174.451 174.874 -0.423 RESID 59 (L): CA 53.472 53.472 54.253 -0.781 RESID 59 (L): CB 46.939 46.939 46.890 0.049 RESID 59 (L): H 8.793 8.793 8.847 -0.054 RESID 60 (Q): N 121.710 121.710 123.015 -1.305 RESID 60 (Q): HA 4.436 4.436 4.527 -0.091 RESID 60 (Q): C 176.636 176.636 175.363 1.273 RESID 60 (Q): CA 54.917 54.917 55.514 -0.597 RESID 60 (Q): CB 30.336 30.336 30.029 0.307 RESID 60 (Q): H 8.879 8.879 8.820 0.059 RESID 61 (R): N 126.172 126.172 124.008 2.164 RESID 61 (R): HA 4.543 4.543 4.341 0.202 RESID 61 (R): C 178.315 178.315 177.831 0.484 RESID 61 (R): CA 57.573 57.573 55.761 1.812 RESID 61 (R): CB 31.901 31.901 30.886 1.015 RESID 61 (R): H 9.387 9.387 8.509 0.878 RESID 62 (R): N 123.754 123.754 120.125 3.629 RESID 62 (R): HA 3.868 3.868 4.103 -0.235 RESID 62 (R): C 176.508 176.508 176.376 0.132 RESID 62 (R): CA 59.863 59.863 58.009 1.854 RESID 62 (R): CB 29.464 29.464 29.814 -0.350 RESID 62 (R): H 9.385 9.385 8.348 1.037 RESID 63 (D): N 116.155 116.155 117.987 -1.832 RESID 63 (D): HA 4.431 4.431 4.680 -0.249 RESID 63 (D): C 176.163 176.163 175.553 0.610 RESID 63 (D): CA 53.186 53.186 53.670 -0.484 RESID 63 (D): CB 39.756 39.756 40.150 -0.394 RESID 63 (D): H 7.505 7.505 8.196 -0.691 RESID 64 (N): N 110.183 110.183 112.428 -2.245 RESID 64 (N): HA 4.087 4.087 4.217 -0.130 RESID 64 (N): C 175.432 175.432 173.604 1.828 RESID 64 (N): CA 55.430 55.430 54.666 0.764 RESID 64 (N): CB 36.034 36.034 36.353 -0.319 RESID 64 (N): H 7.791 7.791 8.324 -0.533 RESID 65 (T): N 112.736 112.736 111.302 1.434 RESID 65 (T): HA 4.414 4.414 4.264 0.150 RESID 65 (T): C 173.653 173.653 174.178 -0.525 RESID 65 (T): CA 62.342 62.342 61.603 0.739 RESID 65 (T): CB 70.946 70.946 69.122 1.824 RESID 65 (T): H 7.921 7.921 7.416 0.505 RESID 66 (F): N 118.850 118.850 125.304 -6.454 RESID 66 (F): HA 5.144 5.144 4.383 0.761 RESID 66 (F): C 174.762 174.762 175.204 -0.442 RESID 66 (F): CA 58.479 58.479 58.922 -0.443 RESID 66 (F): CB 42.263 42.263 39.543 2.720 RESID 66 (F): H 8.926 8.926 8.779 0.147 RESID 67 (F): N 124.259 124.259 126.453 -2.194 RESID 67 (F): HA 4.664 4.664 4.786 -0.122 RESID 67 (F): C 173.553 173.553 173.165 0.388 RESID 67 (F): CA 55.904 55.904 56.392 -0.489 RESID 67 (F): CB 42.337 42.337 42.310 0.027 RESID 67 (F): H 9.142 9.142 8.942 0.200 RESID 68 (Y): N 122.881 122.881 126.294 -3.413 RESID 68 (Y): HA 4.871 4.871 4.365 0.506 RESID 68 (Y): C 174.835 174.835 175.015 -0.180 RESID 68 (Y): CA 57.393 57.393 58.789 -1.396 RESID 68 (Y): CB 40.189 40.189 39.097 1.092 RESID 68 (Y): H 8.064 8.064 8.175 -0.111 RESID 69 (Y): N 118.675 118.675 122.236 -3.561 RESID 69 (Y): HA 5.025 5.025 4.769 0.256 RESID 69 (Y): C 177.181 177.181 174.665 2.516 RESID 69 (Y): CA 56.912 56.912 56.796 0.116 RESID 69 (Y): CB 43.423 43.423 42.556 0.867 RESID 69 (Y): H 8.384 8.384 9.047 -0.663 RESID 70 (N): N 122.917 122.917 119.520 3.397 RESID 70 (N): HA 4.795 4.795 4.964 -0.169 RESID 70 (N): C 175.433 175.433 176.395 -0.962 RESID 70 (N): CA 53.359 53.359 52.477 0.882 RESID 70 (N): CB 39.377 39.377 39.826 -0.449 RESID 70 (N): H 9.832 9.832 8.651 1.181 RESID 71 (K): N 123.116 123.116 120.993 2.123 RESID 71 (K): HA 2.239 2.239 4.099 -1.860 RESID 71 (K): C 175.495 175.495 177.224 -1.729 RESID 71 (K): CA 58.421 58.421 58.236 0.185 RESID 71 (K): CB 32.077 32.077 31.956 0.121 RESID 71 (K): H 8.047 8.047 8.528 -0.481 RESID 72 (E): N 113.242 113.242 119.970 -6.728 RESID 72 (E): HA 4.378 4.378 4.198 0.180 RESID 72 (E): C 175.018 175.018 175.289 -0.271 RESID 72 (E): CA 54.807 54.807 55.268 -0.461 RESID 72 (E): CB 30.432 30.432 31.004 -0.572 RESID 72 (E): H 7.335 7.335 7.864 -0.529 RESID 73 (R): N 118.120 118.120 123.019 -4.899 RESID 73 (R): HA 3.354 3.354 4.157 -0.803 RESID 73 (R): C 175.859 175.859 176.200 -0.341 RESID 73 (R): CA 57.674 57.674 57.447 0.227 RESID 73 (R): CB 31.134 31.134 29.857 1.277 RESID 73 (R): H 8.174 8.174 8.514 -0.340 RESID 74 (E): N 127.360 127.360 123.250 4.110 RESID 74 (E): HA 4.493 4.493 4.362 0.131 RESID 74 (E): C 176.415 176.415 175.779 0.636 RESID 74 (E): CA 57.061 57.061 56.241 0.820 RESID 74 (E): CB 33.462 33.462 30.811 2.651 RESID 74 (E): H 10.788 10.788 8.527 2.261 RESID 75 (C): N 123.441 123.441 121.079 2.362 RESID 75 (C): HA 3.476 3.476 4.525 -1.049 RESID 75 (C): C 174.198 174.198 174.643 -0.445 RESID 75 (C): CA 59.022 59.022 60.596 -1.575 RESID 75 (C): CB 26.222 26.222 28.881 -2.659 RESID 75 (C): H 9.198 9.198 7.893 1.305 RESID 76 (E): N 131.177 131.177 125.542 5.635 RESID 76 (E): HA 3.995 3.995 4.308 -0.313 RESID 76 (E): C 177.122 177.122 176.471 0.651 RESID 76 (E): CA 56.816 56.816 54.732 2.084 RESID 76 (E): CB 30.668 30.668 31.719 -1.051 RESID 76 (E): H 8.452 8.452 8.224 0.228 RESID 77 (D): N 123.154 123.154 122.122 1.032 RESID 77 (D): HA 4.336 4.336 4.380 -0.044 RESID 77 (D): C 179.545 179.545 177.543 2.002 RESID 77 (D): CA 58.610 58.610 58.275 0.335 RESID 77 (D): CB 39.949 39.949 40.641 -0.692 RESID 77 (D): H 9.067 9.067 8.868 0.199 RESID 78 (K): N 116.055 116.055 117.295 -1.240 RESID 78 (K): HA 4.298 4.298 4.029 0.269 RESID 78 (K): C 176.146 176.146 178.630 -2.484 RESID 78 (K): CA 58.484 58.484 59.016 -0.531 RESID 78 (K): CB 31.840 31.840 31.669 0.171 RESID 78 (K): H 8.664 8.664 8.552 0.112 RESID 79 (E): N 117.481 117.481 119.591 -2.110 RESID 79 (E): HA 4.447 4.447 4.157 0.290 RESID 79 (E): C 177.666 177.666 178.816 -1.150 RESID 79 (E): CA 55.605 55.605 58.684 -3.079 RESID 79 (E): CB 30.988 30.988 29.677 1.310 RESID 79 (E): H 7.735 7.735 8.376 -0.641 RESID 80 (V): N 121.192 121.192 120.410 0.782 RESID 80 (V): HA 3.243 3.243 3.672 -0.429 RESID 80 (V): C 176.731 176.731 177.313 -0.582 RESID 80 (V): CA 66.875 66.875 66.389 0.486 RESID 80 (V): CB 32.173 32.173 31.184 0.989 RESID 80 (V): H 7.274 7.274 7.599 -0.325 RESID 81 (H): N 112.861 112.861 117.039 -4.178 RESID 81 (H): HA 4.648 4.648 4.302 0.346 RESID 81 (H): C 175.330 175.330 176.694 -1.364 RESID 81 (H): CA 57.747 57.747 58.976 -1.229 RESID 81 (H): CB 29.180 29.180 30.088 -0.908 RESID 81 (H): H 8.157 8.157 7.600 0.557 RESID 82 (K): N 117.850 117.850 116.567 1.283 RESID 82 (K): HA 4.011 4.011 4.242 -0.231 RESID 82 (K): C 177.430 177.430 177.390 0.040 RESID 82 (K): CA 56.591 56.591 57.435 -0.844 RESID 82 (K): CB 33.083 33.083 33.321 -0.238 RESID 82 (K): H 7.264 7.264 7.597 -0.333 RESID 83 (V): N 123.619 123.619 120.451 3.168 RESID 83 (V): HA 3.880 3.880 4.039 -0.159 RESID 83 (V): C 175.239 175.239 174.927 0.312 RESID 83 (V): CA 63.812 63.812 62.383 1.429 RESID 83 (V): CB 31.548 31.548 32.182 -0.634 RESID 83 (V): H 8.126 8.126 8.169 -0.043 RESID 84 (K): N 128.994 128.994 127.139 1.855 RESID 84 (K): HA 4.453 4.453 4.817 -0.364 RESID 84 (K): C 174.399 174.399 175.428 -1.029 RESID 84 (K): CA 55.817 55.817 54.577 1.240 RESID 84 (K): CB 34.106 34.106 34.598 -0.492 RESID 84 (K): H 9.031 9.031 8.079 0.952 RESID 85 (V): N 120.723 120.723 122.723 -2.000 RESID 85 (V): HA 4.030 4.030 4.507 -0.477 RESID 85 (V): C 175.482 175.482 175.006 0.476 RESID 85 (V): CA 61.642 61.642 61.367 0.275 RESID 85 (V): CB 32.488 32.488 33.912 -1.424 RESID 85 (V): H 8.299 8.299 8.912 -0.613 RESID 86 (Y): N 126.214 126.214 128.095 -1.881 RESID 86 (Y): HA 4.726 4.726 5.126 -0.400 RESID 86 (Y): C 175.214 175.214 175.003 0.211 RESID 86 (Y): CA 58.540 58.540 55.207 3.333 RESID 86 (Y): CB 41.052 41.052 39.582 1.470 RESID 86 (Y): H 8.077 8.077 8.826 -0.749 RESID 87 (V): N 123.680 123.680 119.989 3.691 RESID 87 (V): HA 4.196 4.196 4.258 -0.062 RESID 87 (V): C 174.322 174.322 174.033 0.289 RESID 87 (V): CA 61.901 61.901 60.495 1.407 RESID 87 (V): CB 33.779 33.779 33.689 0.090 RESID 87 (V): H 8.133 8.133 8.731 -0.598 N HA C CA CB H RESID 0 (M): -2.604 -0.287 1.494 -0.061 -0.488 0.326 RESID 1 (M): 3.545 -0.367 1.544 1.106 -2.271 0.850 RESID 2 (A): 1.100 -0.173 0.428 0.050 -0.321 0.054 RESID 3 (T): -0.029 -0.010 -0.364 -0.506 0.658 -0.020 RESID 4 (S): -1.466 -0.048 -0.728 -0.436 -0.086 0.409 RESID 5 (D): 0.313 -0.172 0.466 0.596 -1.061 -0.110 RESID 6 (V): 0.576 -0.172 -0.238 0.459 0.194 -0.459 RESID 7 (K): -4.681 ----- ----- -0.873 1.988 -0.085 RESID 8 (P): ----- -0.613 0.134 0.122 -0.562 ----- RESID 9 (K): 2.667 -0.157 0.162 0.283 0.385 0.895 RESID 10 (S): -2.197 -0.227 -0.574 -0.504 -1.780 0.055 RESID 11 (I): -0.430 -0.200 0.152 0.046 -0.473 -0.388 RESID 12 (S): 0.393 -0.201 -0.156 0.705 0.242 -0.323 RESID 13 (R): -1.585 0.373 0.866 0.164 0.403 -0.145 RESID 14 (A): -1.609 -0.169 -0.414 -0.114 0.343 0.475 RESID 15 (K): -3.585 -0.008 -0.160 -1.032 1.600 -0.173 RESID 16 (K): -1.184 0.027 -0.083 0.305 0.585 -0.216 RESID 17 (W): 2.215 -0.908 -0.210 4.204 -1.276 0.863 RESID 18 (S): 0.885 0.100 -1.680 0.456 0.693 -1.623 RESID 19 (E): -1.463 -0.315 -0.403 0.417 -0.749 0.684 RESID 20 (E): 0.256 0.151 0.854 0.236 0.427 0.329 RESID 21 (I): 1.269 -0.165 -1.376 -0.655 -0.684 -0.918 RESID 22 (E): 0.722 0.004 -0.543 -0.983 -1.333 -0.177 RESID 23 (N): -3.084 0.109 -0.167 0.003 0.182 -0.491 RESID 24 (L): 1.158 0.422 -0.591 1.314 0.327 0.536 RESID 25 (Y): -1.097 -0.075 -0.424 0.139 -0.795 0.393 RESID 26 (R): 0.209 -0.142 0.881 0.802 -0.970 -0.077 RESID 27 (F): -0.038 -0.265 0.562 1.897 -0.722 -0.121 RESID 28 (Q): 1.416 0.665 3.767 0.263 -1.824 0.371 RESID 29 (Q): 4.659 0.139 -1.101 0.035 1.397 0.666 RESID 30 (A): 1.073 0.223 -1.507 -0.902 0.575 -1.023 RESID 31 (G): 0.371 ----- -0.220 0.848 ----- -0.007 RESID 32 (Y): 1.704 0.161 -1.490 0.844 2.060 0.561 RESID 33 (R): -1.341 0.007 0.397 3.552 1.542 0.885 RESID 34 (D): -9.655 -0.517 -0.987 -0.299 -3.122 -0.642 RESID 35 (E): -1.434 -0.800 -1.656 -1.046 0.673 -0.460 RESID 36 (I): -0.323 -0.177 1.162 0.568 0.121 -0.750 RESID 37 (E): 0.772 0.054 -0.052 0.500 0.854 0.508 RESID 38 (Y): -2.830 0.302 -0.637 1.548 1.560 0.207 RESID 39 (K): -2.550 0.062 0.721 0.734 0.282 -0.199 RESID 40 (Q): -1.136 0.040 0.153 0.002 -0.005 0.120 RESID 41 (V): -0.426 0.121 0.486 0.237 0.796 0.944 RESID 42 (K): -1.554 -0.026 0.422 -1.288 -1.120 0.946 RESID 43 (Q): -0.314 0.038 0.071 0.054 -0.411 -0.124 RESID 44 (V): -3.972 0.125 1.390 0.242 0.368 -0.770 RESID 45 (A): 1.154 -0.207 0.870 0.631 0.585 0.515 RESID 46 (M): -4.828 0.041 -0.571 -0.844 -0.844 -0.116 RESID 47 (V): -3.113 -0.105 -0.187 0.404 0.692 -0.174 RESID 48 (D): -1.213 -0.096 0.322 0.415 0.608 0.271 RESID 49 (R): 1.424 -0.466 0.484 -0.227 -0.926 0.417 RESID 50 (W): 2.199 -0.391 ----- -0.148 -0.195 0.611 RESID 51 (P): ----- 0.107 1.219 -0.790 0.089 ----- RESID 52 (E): -1.966 -0.223 0.156 2.020 -0.145 0.891 RESID 53 (T): -3.991 -0.366 0.422 -1.846 -0.678 -0.607 RESID 54 (G): -1.173 ----- 0.578 0.804 ----- 0.030 RESID 55 (Y): -0.306 1.112 1.321 -4.368 -0.746 -0.057 RESID 56 (V): -1.121 -0.604 -2.325 1.035 1.738 -0.368 RESID 57 (K): -1.303 -0.268 -1.022 -1.538 1.444 0.317 RESID 58 (K): 1.302 0.588 -0.593 -0.384 -0.234 -0.730 RESID 59 (L): 0.746 -0.049 -0.423 -0.781 0.049 -0.054 RESID 60 (Q): -1.305 -0.091 1.273 -0.597 0.307 0.059 RESID 61 (R): 2.164 0.202 0.484 1.812 1.015 0.878 RESID 62 (R): 3.629 -0.235 0.132 1.854 -0.350 1.037 RESID 63 (D): -1.832 -0.249 0.610 -0.484 -0.394 -0.691 RESID 64 (N): -2.245 -0.130 1.828 0.764 -0.319 -0.533 RESID 65 (T): 1.434 0.150 -0.525 0.739 1.824 0.505 RESID 66 (F): -6.454 0.761 -0.442 -0.443 2.720 0.147 RESID 67 (F): -2.194 -0.122 0.388 -0.489 0.027 0.200 RESID 68 (Y): -3.413 0.506 -0.180 -1.396 1.092 -0.111 RESID 69 (Y): -3.561 0.256 2.516 0.116 0.867 -0.663 RESID 70 (N): 3.397 -0.169 -0.962 0.882 -0.449 1.181 RESID 71 (K): 2.123 -1.860 -1.729 0.185 0.121 -0.481 RESID 72 (E): -6.728 0.180 -0.271 -0.461 -0.572 -0.529 RESID 73 (R): -4.899 -0.803 -0.341 0.227 1.277 -0.340 RESID 74 (E): 4.110 0.131 0.636 0.820 2.651 2.261 RESID 75 (C): 2.362 -1.049 -0.445 -1.575 -2.659 1.305 RESID 76 (E): 5.635 -0.313 0.651 2.084 -1.051 0.228 RESID 77 (D): 1.032 -0.044 2.002 0.335 -0.692 0.199 RESID 78 (K): -1.240 0.269 -2.484 -0.531 0.171 0.112 RESID 79 (E): -2.110 0.290 -1.150 -3.079 1.310 -0.641 RESID 80 (V): 0.782 -0.429 -0.582 0.486 0.989 -0.325 RESID 81 (H): -4.178 0.346 -1.364 -1.229 -0.908 0.557 RESID 82 (K): 1.283 -0.231 0.040 -0.844 -0.238 -0.333 RESID 83 (V): 3.168 -0.159 0.312 1.429 -0.634 -0.043 RESID 84 (K): 1.855 -0.364 -1.029 1.240 -0.492 0.952 RESID 85 (V): -2.000 -0.477 0.476 0.275 -1.424 -0.613 RESID 86 (Y): -1.881 -0.400 0.211 3.333 1.470 -0.749 RESID 87 (V): 3.691 -0.062 0.289 1.407 0.090 -0.598 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 86 Average Difference: 0.521 +/- 2.671 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 90 Average Difference: 0.086 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 86 Average Difference: -0.011 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 89 Average Difference: -0.154 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 87 Average Difference: -0.082 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 86 Average Difference: -0.066 +/- 0.621 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.313 -0.183 RESID -1 (H): CA 54.849 54.849 56.693 -1.844 RESID -1 (H): CB 31.673 31.673 29.082 2.591 RESID 0 (M): N 120.413 120.413 118.138 2.275 RESID 0 (M): HA 4.350 4.350 4.556 -0.206 RESID 0 (M): C 175.829 175.829 174.877 0.952 RESID 0 (M): CA 55.134 55.134 55.033 0.101 RESID 0 (M): CB 32.391 32.391 33.143 -0.752 RESID 0 (M): H 8.332 8.332 7.931 0.401 RESID 1 (M): N 121.120 121.120 121.916 -0.796 RESID 1 (M): HA 4.443 4.443 4.503 -0.060 RESID 1 (M): C 175.772 175.772 176.752 -0.980 RESID 1 (M): CA 55.446 55.446 55.073 0.373 RESID 1 (M): CB 32.774 32.774 32.454 0.320 RESID 1 (M): H 8.287 8.287 7.761 0.526 RESID 2 (A): N 125.673 125.673 126.923 -1.250 RESID 2 (A): HA 4.367 4.367 4.409 -0.042 RESID 2 (A): C 177.821 177.821 178.434 -0.613 RESID 2 (A): CA 52.568 52.568 52.318 0.250 RESID 2 (A): CB 19.237 19.237 19.458 -0.221 RESID 2 (A): H 8.373 8.373 8.385 -0.012 RESID 3 (T): N 113.038 113.038 116.696 -3.658 RESID 3 (T): HA 4.354 4.354 4.148 0.206 RESID 3 (T): C 174.577 174.577 175.237 -0.660 RESID 3 (T): CA 61.679 61.679 64.099 -2.420 RESID 3 (T): CB 69.864 69.864 69.299 0.565 RESID 3 (T): H 8.099 8.099 8.455 -0.356 RESID 4 (S): N 117.235 117.235 115.649 1.586 RESID 4 (S): HA 4.440 4.440 4.608 -0.168 RESID 4 (S): C 173.887 173.887 172.744 1.143 RESID 4 (S): CA 58.314 58.314 58.425 -0.111 RESID 4 (S): CB 63.951 63.951 63.416 0.535 RESID 4 (S): H 8.238 8.238 7.769 0.469 RESID 5 (D): N 122.543 122.543 122.379 0.164 RESID 5 (D): HA 4.583 4.583 4.790 -0.207 RESID 5 (D): C 175.690 175.690 174.298 1.392 RESID 5 (D): CA 54.146 54.146 53.209 0.937 RESID 5 (D): CB 41.166 41.166 41.887 -0.721 RESID 5 (D): H 8.321 8.321 8.145 0.176 RESID 6 (V): N 121.235 121.235 120.982 0.253 RESID 6 (V): HA 4.098 4.098 4.303 -0.205 RESID 6 (V): C 175.211 175.211 175.456 -0.245 RESID 6 (V): CA 62.322 62.322 61.925 0.397 RESID 6 (V): CB 32.581 32.581 32.292 0.289 RESID 6 (V): H 7.942 7.942 8.500 -0.558 RESID 7 (K): N 125.356 125.356 128.430 -3.074 RESID 7 (K): CA 53.311 53.311 54.093 -0.782 RESID 7 (K): CB 33.494 33.494 32.290 1.204 RESID 7 (K): H 8.383 8.383 8.531 -0.148 RESID 8 (P): HA 3.959 3.959 4.608 -0.649 RESID 8 (P): C 176.346 176.346 175.922 0.424 RESID 8 (P): CA 62.993 62.993 62.995 -0.002 RESID 8 (P): CB 32.003 32.003 32.411 -0.408 RESID 9 (K): N 122.609 122.609 122.796 -0.187 RESID 9 (K): HA 4.287 4.287 4.230 0.057 RESID 9 (K): C 177.164 177.164 176.344 0.820 RESID 9 (K): CA 57.222 57.222 57.132 0.090 RESID 9 (K): CB 33.962 33.962 33.760 0.202 RESID 9 (K): H 9.393 9.393 8.811 0.582 RESID 10 (S): N 111.655 111.655 112.418 -0.763 RESID 10 (S): HA 4.563 4.563 4.649 -0.086 RESID 10 (S): C 171.697 171.697 172.013 -0.316 RESID 10 (S): CA 57.614 57.614 58.022 -0.408 RESID 10 (S): CB 64.687 64.687 66.487 -1.800 RESID 10 (S): H 7.846 7.846 7.636 0.210 RESID 11 (I): N 121.054 121.054 120.573 0.481 RESID 11 (I): HA 4.531 4.531 4.686 -0.155 RESID 11 (I): C 175.460 175.460 175.220 0.240 RESID 11 (I): CA 60.794 60.794 61.082 -0.288 RESID 11 (I): CB 41.105 41.105 40.854 0.251 RESID 11 (I): H 8.128 8.128 8.358 -0.230 RESID 12 (S): N 122.340 122.340 122.303 0.037 RESID 12 (S): HA 4.757 4.757 4.874 -0.117 RESID 12 (S): C 172.771 172.771 172.883 -0.112 RESID 12 (S): CA 56.498 56.498 57.109 -0.611 RESID 12 (S): CB 65.418 65.418 65.641 -0.223 RESID 12 (S): H 8.782 8.782 9.021 -0.239 RESID 13 (R): N 119.603 119.603 119.946 -0.343 RESID 13 (R): HA 4.876 4.876 4.671 0.205 RESID 13 (R): C 176.720 176.720 175.346 1.374 RESID 13 (R): CA 54.308 54.308 55.008 -0.700 RESID 13 (R): CB 31.754 31.754 32.249 -0.495 RESID 13 (R): H 8.374 8.374 8.521 -0.147 RESID 14 (A): N 127.004 127.004 126.202 0.802 RESID 14 (A): HA 4.110 4.110 4.273 -0.163 RESID 14 (A): C 176.523 176.523 177.005 -0.482 RESID 14 (A): CA 52.542 52.542 52.016 0.526 RESID 14 (A): CB 20.087 20.087 19.989 0.097 RESID 14 (A): H 8.725 8.725 8.457 0.268 RESID 15 (K): N 117.157 117.157 119.450 -2.293 RESID 15 (K): HA 4.372 4.372 4.148 0.224 RESID 15 (K): C 176.383 176.383 177.076 -0.693 RESID 15 (K): CA 56.626 56.626 57.228 -0.602 RESID 15 (K): CB 34.610 34.610 33.032 1.578 RESID 15 (K): H 8.518 8.518 8.524 -0.006 RESID 16 (K): N 116.265 116.265 117.993 -1.728 RESID 16 (K): HA 4.575 4.575 4.548 0.027 RESID 16 (K): C 174.584 174.584 175.037 -0.453 RESID 16 (K): CA 54.694 54.694 54.528 0.166 RESID 16 (K): CB 35.604 35.604 34.965 0.639 RESID 16 (K): H 7.429 7.429 7.449 -0.020 RESID 17 (W): N 123.638 123.638 122.500 1.138 RESID 17 (W): HA 3.785 3.785 4.711 -0.926 RESID 17 (W): C 174.781 174.781 175.171 -0.390 RESID 17 (W): CA 61.877 61.877 57.949 3.928 RESID 17 (W): CB 28.921 28.921 29.964 -1.043 RESID 17 (W): H 9.412 9.412 8.688 0.724 RESID 18 (S): N 119.926 119.926 120.121 -0.195 RESID 18 (S): HA 3.831 3.831 3.983 -0.152 RESID 18 (S): C 172.100 172.100 174.627 -2.527 RESID 18 (S): CA 56.830 56.830 55.784 1.046 RESID 18 (S): CB 66.241 66.241 65.205 1.036 RESID 18 (S): H 6.081 6.081 7.789 -1.708 RESID 19 (E): N 120.673 120.673 124.989 -4.316 RESID 19 (E): HA 3.647 3.647 3.876 -0.229 RESID 19 (E): C 177.682 177.682 177.774 -0.092 RESID 19 (E): CA 60.579 60.579 59.334 1.246 RESID 19 (E): CB 28.623 28.623 29.123 -0.500 RESID 19 (E): H 9.355 9.355 8.768 0.587 RESID 20 (E): N 117.979 117.979 119.615 -1.636 RESID 20 (E): HA 4.224 4.224 4.082 0.142 RESID 20 (E): C 179.454 179.454 178.890 0.564 RESID 20 (E): CA 59.251 59.251 58.730 0.521 RESID 20 (E): CB 29.715 29.715 29.573 0.142 RESID 20 (E): H 7.946 7.946 7.420 0.526 RESID 21 (I): N 121.560 121.560 119.726 1.834 RESID 21 (I): HA 3.777 3.777 3.860 -0.083 RESID 21 (I): C 176.700 176.700 178.184 -1.484 RESID 21 (I): CA 61.978 61.978 62.934 -0.956 RESID 21 (I): CB 36.094 36.094 36.586 -0.492 RESID 21 (I): H 7.122 7.122 8.317 -1.195 RESID 22 (E): N 121.372 121.372 120.715 0.657 RESID 22 (E): HA 3.999 3.999 3.928 0.071 RESID 22 (E): C 178.416 178.416 178.527 -0.111 RESID 22 (E): CA 59.018 59.018 59.701 -0.683 RESID 22 (E): CB 28.152 28.152 29.002 -0.850 RESID 22 (E): H 8.017 8.017 7.958 0.059 RESID 23 (N): N 114.717 114.717 117.743 -3.026 RESID 23 (N): HA 4.737 4.737 4.554 0.183 RESID 23 (N): C 177.565 177.565 177.814 -0.249 RESID 23 (N): CA 56.364 56.364 56.474 -0.110 RESID 23 (N): CB 38.806 38.806 38.576 0.230 RESID 23 (N): H 7.352 7.352 7.792 -0.440 RESID 24 (L): N 122.083 122.083 120.599 1.484 RESID 24 (L): HA 4.403 4.403 3.956 0.447 RESID 24 (L): C 178.487 178.487 179.157 -0.670 RESID 24 (L): CA 59.497 59.497 58.179 1.318 RESID 24 (L): CB 42.235 42.235 41.879 0.356 RESID 24 (L): H 8.232 8.232 7.773 0.459 RESID 25 (Y): N 118.898 118.898 120.137 -1.239 RESID 25 (Y): HA 4.075 4.075 4.137 -0.062 RESID 25 (Y): C 177.164 177.164 177.688 -0.524 RESID 25 (Y): CA 61.541 61.541 61.410 0.131 RESID 25 (Y): CB 37.534 37.534 38.401 -0.868 RESID 25 (Y): H 9.056 9.056 8.629 0.427 RESID 26 (R): N 119.000 119.000 118.953 0.047 RESID 26 (R): HA 3.358 3.358 3.618 -0.260 RESID 26 (R): C 179.709 179.709 178.766 0.943 RESID 26 (R): CA 60.269 60.269 59.394 0.875 RESID 26 (R): CB 28.594 28.594 29.660 -1.065 RESID 26 (R): H 7.672 7.672 8.168 -0.496 RESID 27 (F): N 119.640 119.640 119.565 0.075 RESID 27 (F): HA 3.870 3.870 4.118 -0.248 RESID 27 (F): C 178.542 178.542 177.955 0.587 RESID 27 (F): CA 64.432 64.432 62.615 1.817 RESID 27 (F): CB 37.960 37.960 38.644 -0.684 RESID 27 (F): H 8.497 8.497 8.866 -0.369 RESID 28 (Q): N 120.400 120.400 118.729 1.671 RESID 28 (Q): HA 4.725 4.725 4.032 0.694 RESID 28 (Q): C 182.258 182.258 178.497 3.761 RESID 28 (Q): CA 58.963 58.963 58.629 0.334 RESID 28 (Q): CB 26.761 26.761 28.514 -1.753 RESID 28 (Q): H 8.995 8.995 8.529 0.466 RESID 29 (Q): N 122.649 122.649 117.364 5.285 RESID 29 (Q): HA 3.956 3.956 3.842 0.114 RESID 29 (Q): C 177.046 177.046 177.801 -0.755 RESID 29 (Q): CA 58.229 58.229 57.778 0.451 RESID 29 (Q): CB 29.211 29.211 28.100 1.111 RESID 29 (Q): H 8.728 8.728 7.708 1.020 RESID 30 (A): N 117.672 117.672 117.465 0.207 RESID 30 (A): HA 4.129 4.129 3.936 0.193 RESID 30 (A): C 175.371 175.371 176.617 -1.246 RESID 30 (A): CA 52.212 52.212 52.774 -0.562 RESID 30 (A): CB 19.196 19.196 19.054 0.142 RESID 30 (A): H 7.120 7.120 7.549 -0.429 RESID 31 (G): N 103.200 103.200 102.254 0.946 RESID 31 (G): C 173.625 173.625 173.493 0.132 RESID 31 (G): CA 45.308 45.308 44.637 0.671 RESID 31 (G): H 7.474 7.474 7.337 0.137 RESID 32 (Y): N 121.303 121.303 120.234 1.069 RESID 32 (Y): HA 4.937 4.937 4.940 -0.003 RESID 32 (Y): C 174.419 174.419 175.591 -1.172 RESID 32 (Y): CA 56.212 56.212 55.453 0.759 RESID 32 (Y): CB 42.414 42.414 40.331 2.083 RESID 32 (Y): H 8.403 8.403 7.977 0.426 RESID 33 (R): N 118.245 118.245 119.790 -1.545 RESID 33 (R): HA 3.951 3.951 3.812 0.139 RESID 33 (R): C 175.618 175.618 174.811 0.807 RESID 33 (R): CA 60.574 60.574 57.438 3.135 RESID 33 (R): CB 31.985 31.985 30.316 1.669 RESID 33 (R): H 9.571 9.571 8.745 0.826 RESID 34 (D): N 105.630 105.630 114.273 -8.643 RESID 34 (D): HA 3.823 3.823 4.428 -0.605 RESID 34 (D): C 174.754 174.754 175.814 -1.060 RESID 34 (D): CA 52.265 52.265 52.673 -0.409 RESID 34 (D): CB 39.819 39.819 41.449 -1.630 RESID 34 (D): H 6.995 6.995 7.575 -0.580 RESID 35 (E): N 118.215 118.215 118.950 -0.735 RESID 35 (E): HA 2.903 2.903 3.801 -0.898 RESID 35 (E): C 177.043 177.043 178.535 -1.492 RESID 35 (E): CA 58.601 58.601 59.900 -1.299 RESID 35 (E): CB 30.113 30.113 29.262 0.851 RESID 35 (E): H 7.818 7.818 8.403 -0.585 RESID 36 (I): N 118.404 118.404 118.506 -0.102 RESID 36 (I): HA 3.421 3.421 3.627 -0.206 RESID 36 (I): C 179.143 179.143 178.077 1.066 RESID 36 (I): CA 64.460 64.460 64.073 0.387 RESID 36 (I): CB 36.502 36.502 36.441 0.061 RESID 36 (I): H 6.833 6.833 7.919 -1.086 RESID 37 (E): N 120.573 120.573 120.004 0.569 RESID 37 (E): HA 4.006 4.006 4.021 -0.015 RESID 37 (E): C 178.417 178.417 178.598 -0.181 RESID 37 (E): CA 59.424 59.424 58.984 0.440 RESID 37 (E): CB 29.898 29.898 29.397 0.501 RESID 37 (E): H 8.463 8.463 8.291 0.172 RESID 38 (Y): N 117.942 117.942 120.861 -2.919 RESID 38 (Y): HA 3.483 3.483 3.175 0.308 RESID 38 (Y): C 176.772 176.772 177.382 -0.610 RESID 38 (Y): CA 62.767 62.767 61.097 1.670 RESID 38 (Y): CB 39.979 39.979 38.357 1.622 RESID 38 (Y): H 7.949 7.949 7.965 -0.016 RESID 39 (K): N 115.539 115.539 118.259 -2.720 RESID 39 (K): HA 3.648 3.648 3.500 0.148 RESID 39 (K): C 179.543 179.543 178.872 0.671 RESID 39 (K): CA 60.647 60.647 59.855 0.792 RESID 39 (K): CB 32.223 32.223 31.959 0.264 RESID 39 (K): H 8.287 8.287 8.532 -0.245 RESID 40 (Q): N 118.265 118.265 119.109 -0.844 RESID 40 (Q): HA 4.011 4.011 3.970 0.041 RESID 40 (Q): C 178.263 178.263 178.105 0.158 RESID 40 (Q): CA 58.753 58.753 58.767 -0.014 RESID 40 (Q): CB 28.576 28.576 28.612 -0.036 RESID 40 (Q): H 7.605 7.605 7.635 -0.030 RESID 41 (V): N 118.627 118.627 119.168 -0.541 RESID 41 (V): HA 3.762 3.762 3.719 0.043 RESID 41 (V): C 178.092 178.092 177.600 0.492 RESID 41 (V): CA 65.709 65.709 65.595 0.114 RESID 41 (V): CB 32.642 32.642 31.689 0.953 RESID 41 (V): H 8.470 8.470 7.694 0.776 RESID 42 (K): N 115.117 115.117 116.829 -1.712 RESID 42 (K): HA 4.250 4.250 4.290 -0.040 RESID 42 (K): C 176.102 176.102 175.593 0.509 RESID 42 (K): CA 53.901 53.901 54.839 -0.938 RESID 42 (K): CB 31.165 31.165 32.039 -0.874 RESID 42 (K): H 8.263 8.263 7.475 0.788 RESID 43 (Q): N 116.108 116.108 115.621 0.487 RESID 43 (Q): HA 3.968 3.968 3.922 0.046 RESID 43 (Q): C 175.125 175.125 175.345 -0.220 RESID 43 (Q): CA 56.555 56.555 56.702 -0.147 RESID 43 (Q): CB 25.912 25.912 25.753 0.159 RESID 43 (Q): H 7.717 7.717 7.769 -0.052 RESID 44 (V): N 110.285 110.285 113.477 -3.192 RESID 44 (V): HA 4.558 4.558 4.442 0.116 RESID 44 (V): C 175.431 175.431 174.277 1.154 RESID 44 (V): CA 59.240 59.240 59.411 -0.171 RESID 44 (V): CB 34.732 34.732 34.307 0.425 RESID 44 (V): H 6.817 6.817 7.578 -0.761 RESID 45 (A): N 123.422 123.422 121.097 2.325 RESID 45 (A): HA 4.355 4.355 4.632 -0.277 RESID 45 (A): C 177.543 177.543 176.089 1.454 RESID 45 (A): CA 52.821 52.821 52.181 0.640 RESID 45 (A): CB 19.812 19.812 19.151 0.661 RESID 45 (A): H 8.571 8.571 8.199 0.372 RESID 46 (M): N 114.808 114.808 116.819 -2.011 RESID 46 (M): HA 4.724 4.724 4.790 -0.066 RESID 46 (M): C 173.698 173.698 174.347 -0.649 RESID 46 (M): CA 54.230 54.230 55.135 -0.905 RESID 46 (M): CB 34.793 34.793 34.982 -0.189 RESID 46 (M): H 7.657 7.657 7.692 -0.035 RESID 47 (V): N 120.757 120.757 121.572 -0.815 RESID 47 (V): HA 4.279 4.279 4.494 -0.215 RESID 47 (V): C 174.985 174.985 175.337 -0.352 RESID 47 (V): CA 61.036 61.036 60.858 0.178 RESID 47 (V): CB 33.826 33.826 34.289 -0.463 RESID 47 (V): H 8.459 8.459 8.378 0.081 RESID 48 (D): N 126.251 126.251 126.582 -0.331 RESID 48 (D): HA 4.473 4.473 4.596 -0.122 RESID 48 (D): C 175.819 175.819 175.295 0.524 RESID 48 (D): CA 55.472 55.472 54.478 0.994 RESID 48 (D): CB 42.134 42.134 41.373 0.761 RESID 48 (D): H 8.929 8.929 8.618 0.311 RESID 49 (R): N 122.995 122.995 123.536 -0.541 RESID 49 (R): HA 4.759 4.759 5.276 -0.517 RESID 49 (R): C 176.363 176.363 175.644 0.719 RESID 49 (R): CA 54.614 54.614 54.533 0.081 RESID 49 (R): CB 34.470 34.470 34.685 -0.215 RESID 49 (R): H 8.534 8.534 7.994 0.540 RESID 50 (W): N 125.191 125.191 121.116 4.075 RESID 50 (W): HA 4.664 4.664 5.063 -0.399 RESID 50 (W): CA 55.595 55.595 55.622 -0.027 RESID 50 (W): CB 29.113 29.113 29.431 -0.318 RESID 50 (W): H 9.111 9.111 8.390 0.721 RESID 51 (P): HA 4.345 4.345 4.270 0.075 RESID 51 (P): C 178.698 178.698 177.316 1.382 RESID 51 (P): CA 64.574 64.574 65.267 -0.693 RESID 51 (P): CB 32.163 32.163 32.074 0.089 RESID 52 (E): N 116.570 116.570 118.597 -2.027 RESID 52 (E): HA 3.970 3.970 4.181 -0.211 RESID 52 (E): C 178.031 178.031 177.878 0.153 RESID 52 (E): CA 60.758 60.758 58.825 1.933 RESID 52 (E): CB 29.614 29.614 29.289 0.325 RESID 52 (E): H 9.951 9.951 8.871 1.080 RESID 53 (T): N 103.788 103.788 107.162 -3.374 RESID 53 (T): HA 4.135 4.135 4.232 -0.097 RESID 53 (T): C 175.731 175.731 174.991 0.740 RESID 53 (T): CA 60.427 60.427 61.569 -1.141 RESID 53 (T): CB 70.762 70.762 70.351 0.411 RESID 53 (T): H 7.120 7.120 7.663 -0.543 RESID 54 (G): N 109.195 109.195 110.569 -1.374 RESID 54 (G): C 174.593 174.593 174.659 -0.066 RESID 54 (G): CA 45.748 45.748 45.341 0.407 RESID 54 (G): H 8.227 8.227 8.080 0.147 RESID 55 (Y): N 119.038 119.038 119.211 -0.173 RESID 55 (Y): HA 5.705 5.705 4.742 0.963 RESID 55 (Y): C 177.556 177.556 176.596 0.960 RESID 55 (Y): CA 53.730 53.730 56.519 -2.789 RESID 55 (Y): CB 38.741 38.741 39.335 -0.594 RESID 55 (Y): H 7.353 7.353 7.564 -0.211 RESID 56 (V): N 120.089 120.089 122.079 -1.990 RESID 56 (V): HA 3.613 3.613 4.050 -0.437 RESID 56 (V): C 174.564 174.564 176.826 -2.262 RESID 56 (V): CA 64.767 64.767 64.362 0.405 RESID 56 (V): CB 32.767 32.767 31.409 1.358 RESID 56 (V): H 8.252 8.252 8.594 -0.342 RESID 57 (K): N 127.233 127.233 128.708 -1.475 RESID 57 (K): HA 4.448 4.448 4.806 -0.358 RESID 57 (K): C 175.256 175.256 176.266 -1.010 RESID 57 (K): CA 57.983 57.983 59.259 -1.276 RESID 57 (K): CB 35.250 35.250 33.914 1.336 RESID 57 (K): H 9.005 9.005 9.273 -0.268 RESID 58 (K): N 115.918 115.918 115.626 0.292 RESID 58 (K): HA 5.370 5.370 5.056 0.314 RESID 58 (K): C 174.030 174.030 174.600 -0.570 RESID 58 (K): CA 54.854 54.854 55.290 -0.436 RESID 58 (K): CB 35.823 35.823 36.175 -0.352 RESID 58 (K): H 6.921 6.921 7.530 -0.609 RESID 59 (L): N 121.666 121.666 121.905 -0.239 RESID 59 (L): HA 4.649 4.649 4.643 0.006 RESID 59 (L): C 174.451 174.451 174.816 -0.365 RESID 59 (L): CA 53.472 53.472 53.912 -0.440 RESID 59 (L): CB 46.939 46.939 46.412 0.527 RESID 59 (L): H 8.793 8.793 8.964 -0.171 RESID 60 (Q): N 121.710 121.710 123.396 -1.686 RESID 60 (Q): HA 4.436 4.436 4.294 0.142 RESID 60 (Q): C 176.636 176.636 175.427 1.209 RESID 60 (Q): CA 54.917 54.917 55.739 -0.822 RESID 60 (Q): CB 30.336 30.336 29.724 0.612 RESID 60 (Q): H 8.879 8.879 8.714 0.165 RESID 61 (R): N 126.172 126.172 124.730 1.442 RESID 61 (R): HA 4.543 4.543 4.428 0.115 RESID 61 (R): C 178.315 178.315 177.880 0.435 RESID 61 (R): CA 57.573 57.573 55.256 2.317 RESID 61 (R): CB 31.901 31.901 30.839 1.062 RESID 61 (R): H 9.387 9.387 8.654 0.733 RESID 62 (R): N 123.754 123.754 120.109 3.645 RESID 62 (R): HA 3.868 3.868 4.082 -0.214 RESID 62 (R): C 176.508 176.508 176.312 0.196 RESID 62 (R): CA 59.863 59.863 58.192 1.671 RESID 62 (R): CB 29.464 29.464 29.856 -0.392 RESID 62 (R): H 9.385 9.385 8.205 1.180 RESID 63 (D): N 116.155 116.155 117.222 -1.067 RESID 63 (D): HA 4.431 4.431 4.703 -0.272 RESID 63 (D): C 176.163 176.163 175.605 0.558 RESID 63 (D): CA 53.186 53.186 53.778 -0.592 RESID 63 (D): CB 39.756 39.756 40.195 -0.439 RESID 63 (D): H 7.505 7.505 8.066 -0.561 RESID 64 (N): N 110.183 110.183 112.762 -2.579 RESID 64 (N): HA 4.087 4.087 4.295 -0.208 RESID 64 (N): C 175.432 175.432 173.762 1.670 RESID 64 (N): CA 55.430 55.430 54.760 0.670 RESID 64 (N): CB 36.034 36.034 36.457 -0.423 RESID 64 (N): H 7.791 7.791 8.522 -0.731 RESID 65 (T): N 112.736 112.736 111.230 1.506 RESID 65 (T): HA 4.414 4.414 4.369 0.045 RESID 65 (T): C 173.653 173.653 174.326 -0.673 RESID 65 (T): CA 62.342 62.342 61.555 0.787 RESID 65 (T): CB 70.946 70.946 69.186 1.760 RESID 65 (T): H 7.921 7.921 7.482 0.439 RESID 66 (F): N 118.850 118.850 125.343 -6.493 RESID 66 (F): HA 5.144 5.144 4.327 0.817 RESID 66 (F): C 174.762 174.762 175.090 -0.328 RESID 66 (F): CA 58.479 58.479 59.188 -0.709 RESID 66 (F): CB 42.263 42.263 39.472 2.791 RESID 66 (F): H 8.926 8.926 8.995 -0.069 RESID 67 (F): N 124.259 124.259 126.822 -2.563 RESID 67 (F): HA 4.664 4.664 4.758 -0.094 RESID 67 (F): C 173.553 173.553 173.182 0.371 RESID 67 (F): CA 55.904 55.904 56.286 -0.382 RESID 67 (F): CB 42.337 42.337 41.944 0.393 RESID 67 (F): H 9.142 9.142 8.906 0.236 RESID 68 (Y): N 122.881 122.881 126.785 -3.904 RESID 68 (Y): HA 4.871 4.871 4.494 0.377 RESID 68 (Y): C 174.835 174.835 175.155 -0.320 RESID 68 (Y): CA 57.393 57.393 58.800 -1.407 RESID 68 (Y): CB 40.189 40.189 39.141 1.048 RESID 68 (Y): H 8.064 8.064 8.205 -0.141 RESID 69 (Y): N 118.675 118.675 123.128 -4.453 RESID 69 (Y): HA 5.025 5.025 4.836 0.189 RESID 69 (Y): C 177.181 177.181 175.007 2.174 RESID 69 (Y): CA 56.912 56.912 57.021 -0.109 RESID 69 (Y): CB 43.423 43.423 42.116 1.307 RESID 69 (Y): H 8.384 8.384 9.134 -0.750 RESID 70 (N): N 122.917 122.917 119.471 3.446 RESID 70 (N): HA 4.795 4.795 4.859 -0.064 RESID 70 (N): C 175.433 175.433 176.228 -0.795 RESID 70 (N): CA 53.359 53.359 52.579 0.780 RESID 70 (N): CB 39.377 39.377 39.947 -0.570 RESID 70 (N): H 9.832 9.832 8.779 1.053 RESID 71 (K): N 123.116 123.116 121.653 1.463 RESID 71 (K): HA 2.239 2.239 4.118 -1.879 RESID 71 (K): C 175.495 175.495 176.919 -1.424 RESID 71 (K): CA 58.421 58.421 58.000 0.421 RESID 71 (K): CB 32.077 32.077 31.975 0.102 RESID 71 (K): H 8.047 8.047 8.431 -0.384 RESID 72 (E): N 113.242 113.242 119.560 -6.318 RESID 72 (E): HA 4.378 4.378 4.338 0.040 RESID 72 (E): C 175.018 175.018 175.614 -0.596 RESID 72 (E): CA 54.807 54.807 55.923 -1.116 RESID 72 (E): CB 30.432 30.432 30.611 -0.179 RESID 72 (E): H 7.335 7.335 7.525 -0.190 RESID 73 (R): N 118.120 118.120 123.116 -4.996 RESID 73 (R): HA 3.354 3.354 4.385 -1.031 RESID 73 (R): C 175.859 175.859 175.968 -0.109 RESID 73 (R): CA 57.674 57.674 55.948 1.726 RESID 73 (R): CB 31.134 31.134 30.333 0.801 RESID 73 (R): H 8.174 8.174 8.485 -0.311 RESID 74 (E): N 127.360 127.360 125.068 2.292 RESID 74 (E): HA 4.493 4.493 4.330 0.163 RESID 74 (E): C 176.415 176.415 175.435 0.980 RESID 74 (E): CA 57.061 57.061 55.677 1.384 RESID 74 (E): CB 33.462 33.462 29.843 3.619 RESID 74 (E): H 10.788 10.788 8.568 2.220 RESID 75 (C): N 123.441 123.441 119.792 3.649 RESID 75 (C): HA 3.476 3.476 4.469 -0.993 RESID 75 (C): C 174.198 174.198 173.846 0.352 RESID 75 (C): CA 59.022 59.022 58.214 0.808 RESID 75 (C): CB 26.222 26.222 28.179 -1.957 RESID 75 (C): H 9.198 9.198 7.501 1.697 RESID 76 (E): N 131.177 131.177 125.905 5.272 RESID 76 (E): HA 3.995 3.995 4.334 -0.339 RESID 76 (E): C 177.122 177.122 175.857 1.265 RESID 76 (E): CA 56.816 56.816 54.821 1.995 RESID 76 (E): CB 30.668 30.668 32.485 -1.817 RESID 76 (E): H 8.452 8.452 8.163 0.289 RESID 77 (D): N 123.154 123.154 120.985 2.169 RESID 77 (D): HA 4.336 4.336 4.416 -0.080 RESID 77 (D): C 179.545 179.545 177.754 1.791 RESID 77 (D): CA 58.610 58.610 57.660 0.950 RESID 77 (D): CB 39.949 39.949 40.494 -0.545 RESID 77 (D): H 9.067 9.067 8.909 0.158 RESID 78 (K): N 116.055 116.055 117.111 -1.056 RESID 78 (K): HA 4.298 4.298 4.078 0.220 RESID 78 (K): C 176.146 176.146 178.486 -2.340 RESID 78 (K): CA 58.484 58.484 59.077 -0.593 RESID 78 (K): CB 31.840 31.840 32.018 -0.178 RESID 78 (K): H 8.664 8.664 8.252 0.412 RESID 79 (E): N 117.481 117.481 120.119 -2.638 RESID 79 (E): HA 4.447 4.447 4.232 0.215 RESID 79 (E): C 177.666 177.666 178.843 -1.177 RESID 79 (E): CA 55.605 55.605 58.603 -2.998 RESID 79 (E): CB 30.988 30.988 29.864 1.124 RESID 79 (E): H 7.735 7.735 8.461 -0.726 RESID 80 (V): N 121.192 121.192 119.899 1.293 RESID 80 (V): HA 3.243 3.243 3.619 -0.376 RESID 80 (V): C 176.731 176.731 178.042 -1.311 RESID 80 (V): CA 66.875 66.875 67.071 -0.196 RESID 80 (V): CB 32.173 32.173 31.456 0.717 RESID 80 (V): H 7.274 7.274 7.795 -0.521 RESID 81 (H): N 112.861 112.861 115.461 -2.600 RESID 81 (H): HA 4.648 4.648 4.409 0.239 RESID 81 (H): C 175.330 175.330 177.050 -1.720 RESID 81 (H): CA 57.747 57.747 59.346 -1.599 RESID 81 (H): CB 29.180 29.180 29.677 -0.497 RESID 81 (H): H 8.157 8.157 7.680 0.477 RESID 82 (K): N 117.850 117.850 117.615 0.235 RESID 82 (K): HA 4.011 4.011 4.171 -0.160 RESID 82 (K): C 177.430 177.430 177.070 0.360 RESID 82 (K): CA 56.591 56.591 57.967 -1.376 RESID 82 (K): CB 33.083 33.083 33.016 0.067 RESID 82 (K): H 7.264 7.264 7.563 -0.299 RESID 83 (V): N 123.619 123.619 119.670 3.949 RESID 83 (V): HA 3.880 3.880 3.990 -0.110 RESID 83 (V): C 175.239 175.239 174.608 0.631 RESID 83 (V): CA 63.812 63.812 63.353 0.459 RESID 83 (V): CB 31.548 31.548 32.535 -0.987 RESID 83 (V): H 8.126 8.126 8.064 0.062 RESID 84 (K): N 128.994 128.994 126.748 2.246 RESID 84 (K): HA 4.453 4.453 4.878 -0.425 RESID 84 (K): C 174.399 174.399 175.403 -1.004 RESID 84 (K): CA 55.817 55.817 54.691 1.126 RESID 84 (K): CB 34.106 34.106 35.194 -1.088 RESID 84 (K): H 9.031 9.031 8.408 0.623 RESID 85 (V): N 120.723 120.723 123.819 -3.096 RESID 85 (V): HA 4.030 4.030 4.564 -0.534 RESID 85 (V): C 175.482 175.482 174.511 0.971 RESID 85 (V): CA 61.642 61.642 61.329 0.313 RESID 85 (V): CB 32.488 32.488 33.331 -0.843 RESID 85 (V): H 8.299 8.299 9.059 -0.760 RESID 86 (Y): N 126.214 126.214 128.425 -2.211 RESID 86 (Y): HA 4.726 4.726 5.157 -0.431 RESID 86 (Y): C 175.214 175.214 174.491 0.723 RESID 86 (Y): CA 58.540 58.540 55.894 2.647 RESID 86 (Y): CB 41.052 41.052 39.508 1.544 RESID 86 (Y): H 8.077 8.077 8.856 -0.779 RESID 87 (V): N 123.680 123.680 125.609 -1.929 RESID 87 (V): HA 4.196 4.196 4.092 0.104 RESID 87 (V): C 174.322 174.322 174.081 0.241 RESID 87 (V): CA 61.901 61.901 59.129 2.772 RESID 87 (V): CB 33.779 33.779 34.788 -1.009 RESID 87 (V): H 8.133 8.133 8.637 -0.504 N HA C CA CB H RESID 0 (M): 2.275 -0.206 0.952 0.101 -0.752 0.401 RESID 1 (M): -0.796 -0.060 -0.980 0.373 0.320 0.526 RESID 2 (A): -1.250 -0.042 -0.613 0.250 -0.221 -0.012 RESID 3 (T): -3.658 0.206 -0.660 -2.420 0.565 -0.356 RESID 4 (S): 1.586 -0.168 1.143 -0.111 0.535 0.469 RESID 5 (D): 0.164 -0.207 1.392 0.937 -0.721 0.176 RESID 6 (V): 0.253 -0.205 -0.245 0.397 0.289 -0.558 RESID 7 (K): -3.074 ----- ----- -0.782 1.204 -0.148 RESID 8 (P): ----- -0.649 0.424 -0.002 -0.408 ----- RESID 9 (K): -0.187 0.057 0.820 0.090 0.202 0.582 RESID 10 (S): -0.763 -0.086 -0.316 -0.408 -1.800 0.210 RESID 11 (I): 0.481 -0.155 0.240 -0.288 0.251 -0.230 RESID 12 (S): 0.037 -0.117 -0.112 -0.611 -0.223 -0.239 RESID 13 (R): -0.343 0.205 1.374 -0.700 -0.495 -0.147 RESID 14 (A): 0.802 -0.163 -0.482 0.526 0.097 0.268 RESID 15 (K): -2.293 0.224 -0.693 -0.602 1.578 -0.006 RESID 16 (K): -1.728 0.027 -0.453 0.166 0.639 -0.020 RESID 17 (W): 1.138 -0.926 -0.390 3.928 -1.043 0.724 RESID 18 (S): -0.195 -0.152 -2.527 1.046 1.036 -1.708 RESID 19 (E): -4.316 -0.229 -0.092 1.246 -0.500 0.587 RESID 20 (E): -1.636 0.142 0.564 0.521 0.142 0.526 RESID 21 (I): 1.834 -0.083 -1.484 -0.956 -0.492 -1.195 RESID 22 (E): 0.657 0.071 -0.111 -0.683 -0.850 0.059 RESID 23 (N): -3.026 0.183 -0.249 -0.110 0.230 -0.440 RESID 24 (L): 1.484 0.447 -0.670 1.318 0.356 0.459 RESID 25 (Y): -1.239 -0.062 -0.524 0.131 -0.868 0.427 RESID 26 (R): 0.047 -0.260 0.943 0.875 -1.065 -0.496 RESID 27 (F): 0.075 -0.248 0.587 1.817 -0.684 -0.369 RESID 28 (Q): 1.671 0.694 3.761 0.334 -1.753 0.466 RESID 29 (Q): 5.285 0.114 -0.755 0.451 1.111 1.020 RESID 30 (A): 0.207 0.193 -1.246 -0.562 0.142 -0.429 RESID 31 (G): 0.946 ----- 0.132 0.671 ----- 0.137 RESID 32 (Y): 1.069 -0.003 -1.172 0.759 2.083 0.426 RESID 33 (R): -1.545 0.139 0.807 3.135 1.669 0.826 RESID 34 (D): -8.643 -0.605 -1.060 -0.409 -1.630 -0.580 RESID 35 (E): -0.735 -0.898 -1.492 -1.299 0.851 -0.585 RESID 36 (I): -0.102 -0.206 1.066 0.387 0.061 -1.086 RESID 37 (E): 0.569 -0.015 -0.181 0.440 0.501 0.172 RESID 38 (Y): -2.919 0.308 -0.610 1.670 1.622 -0.016 RESID 39 (K): -2.720 0.148 0.671 0.792 0.264 -0.245 RESID 40 (Q): -0.844 0.041 0.158 -0.014 -0.036 -0.030 RESID 41 (V): -0.541 0.043 0.492 0.114 0.953 0.776 RESID 42 (K): -1.712 -0.040 0.509 -0.938 -0.874 0.788 RESID 43 (Q): 0.487 0.046 -0.220 -0.147 0.159 -0.052 RESID 44 (V): -3.192 0.116 1.154 -0.171 0.425 -0.761 RESID 45 (A): 2.325 -0.277 1.454 0.640 0.661 0.372 RESID 46 (M): -2.011 -0.066 -0.649 -0.905 -0.189 -0.035 RESID 47 (V): -0.815 -0.215 -0.352 0.178 -0.463 0.081 RESID 48 (D): -0.331 -0.122 0.524 0.994 0.761 0.311 RESID 49 (R): -0.541 -0.517 0.719 0.081 -0.215 0.540 RESID 50 (W): 4.075 -0.399 ----- -0.027 -0.318 0.721 RESID 51 (P): ----- 0.075 1.382 -0.693 0.089 ----- RESID 52 (E): -2.027 -0.211 0.153 1.933 0.325 1.080 RESID 53 (T): -3.374 -0.097 0.740 -1.141 0.411 -0.543 RESID 54 (G): -1.374 ----- -0.066 0.407 ----- 0.147 RESID 55 (Y): -0.173 0.963 0.960 -2.789 -0.594 -0.211 RESID 56 (V): -1.990 -0.437 -2.262 0.405 1.358 -0.342 RESID 57 (K): -1.475 -0.358 -1.010 -1.276 1.336 -0.268 RESID 58 (K): 0.292 0.314 -0.570 -0.436 -0.352 -0.609 RESID 59 (L): -0.239 0.006 -0.365 -0.440 0.527 -0.171 RESID 60 (Q): -1.686 0.142 1.209 -0.822 0.612 0.165 RESID 61 (R): 1.442 0.115 0.435 2.317 1.062 0.733 RESID 62 (R): 3.645 -0.214 0.196 1.671 -0.392 1.180 RESID 63 (D): -1.067 -0.272 0.558 -0.592 -0.439 -0.561 RESID 64 (N): -2.579 -0.208 1.670 0.670 -0.423 -0.731 RESID 65 (T): 1.506 0.045 -0.673 0.787 1.760 0.439 RESID 66 (F): -6.493 0.817 -0.328 -0.709 2.791 -0.069 RESID 67 (F): -2.563 -0.094 0.371 -0.382 0.393 0.236 RESID 68 (Y): -3.904 0.377 -0.320 -1.407 1.048 -0.141 RESID 69 (Y): -4.453 0.189 2.174 -0.109 1.307 -0.750 RESID 70 (N): 3.446 -0.064 -0.795 0.780 -0.570 1.053 RESID 71 (K): 1.463 -1.879 -1.424 0.421 0.102 -0.384 RESID 72 (E): -6.318 0.040 -0.596 -1.116 -0.179 -0.190 RESID 73 (R): -4.996 -1.031 -0.109 1.726 0.801 -0.311 RESID 74 (E): 2.292 0.163 0.980 1.384 3.619 2.220 RESID 75 (C): 3.649 -0.993 0.352 0.808 -1.957 1.697 RESID 76 (E): 5.272 -0.339 1.265 1.995 -1.817 0.289 RESID 77 (D): 2.169 -0.080 1.791 0.950 -0.545 0.158 RESID 78 (K): -1.056 0.220 -2.340 -0.593 -0.178 0.412 RESID 79 (E): -2.638 0.215 -1.177 -2.998 1.124 -0.726 RESID 80 (V): 1.293 -0.376 -1.311 -0.196 0.717 -0.521 RESID 81 (H): -2.600 0.239 -1.720 -1.599 -0.497 0.477 RESID 82 (K): 0.235 -0.160 0.360 -1.376 0.067 -0.299 RESID 83 (V): 3.949 -0.110 0.631 0.459 -0.987 0.062 RESID 84 (K): 2.246 -0.425 -1.004 1.126 -1.088 0.623 RESID 85 (V): -3.096 -0.534 0.971 0.313 -0.843 -0.760 RESID 86 (Y): -2.211 -0.431 0.723 2.647 1.544 -0.779 RESID 87 (V): -1.929 0.104 0.241 2.772 -1.009 -0.504 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 86 Average Difference: 0.570 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 90 Average Difference: 0.082 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 86 Average Difference: -0.031 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 89 Average Difference: -0.172 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 87 Average Difference: -0.170 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 86 Average Difference: -0.051 +/- 0.626 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.922 -0.792 RESID -1 (H): CA 54.849 54.849 54.831 0.018 RESID -1 (H): CB 31.673 31.673 31.132 0.541 RESID 0 (M): N 120.413 120.413 119.305 1.108 RESID 0 (M): HA 4.350 4.350 4.545 -0.195 RESID 0 (M): C 175.829 175.829 174.586 1.243 RESID 0 (M): CA 55.134 55.134 55.576 -0.442 RESID 0 (M): CB 32.391 32.391 33.666 -1.275 RESID 0 (M): H 8.332 8.332 8.815 -0.483 RESID 1 (M): N 121.120 121.120 116.904 4.216 RESID 1 (M): HA 4.443 4.443 4.903 -0.460 RESID 1 (M): C 175.772 175.772 174.272 1.500 RESID 1 (M): CA 55.446 55.446 54.668 0.778 RESID 1 (M): CB 32.774 32.774 35.849 -3.075 RESID 1 (M): H 8.287 8.287 7.946 0.341 RESID 2 (A): N 125.673 125.673 122.864 2.809 RESID 2 (A): HA 4.367 4.367 4.227 0.140 RESID 2 (A): C 177.821 177.821 177.512 0.309 RESID 2 (A): CA 52.568 52.568 52.558 0.010 RESID 2 (A): CB 19.237 19.237 18.906 0.331 RESID 2 (A): H 8.373 8.373 8.480 -0.107 RESID 3 (T): N 113.038 113.038 116.211 -3.173 RESID 3 (T): HA 4.354 4.354 4.019 0.335 RESID 3 (T): C 174.577 174.577 174.736 -0.159 RESID 3 (T): CA 61.679 61.679 62.653 -0.974 RESID 3 (T): CB 69.864 69.864 68.016 1.849 RESID 3 (T): H 8.099 8.099 8.395 -0.296 RESID 4 (S): N 117.235 117.235 117.435 -0.200 RESID 4 (S): HA 4.440 4.440 4.286 0.154 RESID 4 (S): C 173.887 173.887 175.103 -1.216 RESID 4 (S): CA 58.314 58.314 60.239 -1.925 RESID 4 (S): CB 63.951 63.951 63.600 0.351 RESID 4 (S): H 8.238 8.238 8.403 -0.165 RESID 5 (D): N 122.543 122.543 119.027 3.516 RESID 5 (D): HA 4.583 4.583 4.685 -0.102 RESID 5 (D): C 175.690 175.690 174.229 1.461 RESID 5 (D): CA 54.146 54.146 54.314 -0.168 RESID 5 (D): CB 41.166 41.166 40.901 0.265 RESID 5 (D): H 8.321 8.321 7.856 0.465 RESID 6 (V): N 121.235 121.235 121.262 -0.027 RESID 6 (V): HA 4.098 4.098 4.344 -0.246 RESID 6 (V): C 175.211 175.211 175.405 -0.194 RESID 6 (V): CA 62.322 62.322 61.322 1.000 RESID 6 (V): CB 32.581 32.581 33.771 -1.190 RESID 6 (V): H 7.942 7.942 7.973 -0.031 RESID 7 (K): N 125.356 125.356 127.811 -2.455 RESID 7 (K): CA 53.311 53.311 53.642 -0.330 RESID 7 (K): CB 33.494 33.494 32.547 0.947 RESID 7 (K): H 8.383 8.383 8.415 -0.032 RESID 8 (P): HA 3.959 3.959 4.402 -0.443 RESID 8 (P): C 176.346 176.346 176.111 0.235 RESID 8 (P): CA 62.993 62.993 63.051 -0.058 RESID 8 (P): CB 32.003 32.003 32.485 -0.482 RESID 9 (K): N 122.609 122.609 121.048 1.561 RESID 9 (K): HA 4.287 4.287 4.186 0.101 RESID 9 (K): C 177.164 177.164 176.876 0.288 RESID 9 (K): CA 57.222 57.222 57.857 -0.635 RESID 9 (K): CB 33.962 33.962 33.344 0.618 RESID 9 (K): H 9.393 9.393 8.601 0.792 RESID 10 (S): N 111.655 111.655 111.594 0.061 RESID 10 (S): HA 4.563 4.563 4.651 -0.088 RESID 10 (S): C 171.697 171.697 172.028 -0.331 RESID 10 (S): CA 57.614 57.614 58.188 -0.574 RESID 10 (S): CB 64.687 64.687 66.173 -1.486 RESID 10 (S): H 7.846 7.846 7.737 0.109 RESID 11 (I): N 121.054 121.054 120.776 0.278 RESID 11 (I): HA 4.531 4.531 4.521 0.010 RESID 11 (I): C 175.460 175.460 175.478 -0.018 RESID 11 (I): CA 60.794 60.794 61.134 -0.340 RESID 11 (I): CB 41.105 41.105 41.027 0.078 RESID 11 (I): H 8.128 8.128 8.511 -0.383 RESID 12 (S): N 122.340 122.340 122.360 -0.020 RESID 12 (S): HA 4.757 4.757 4.975 -0.218 RESID 12 (S): C 172.771 172.771 172.819 -0.048 RESID 12 (S): CA 56.498 56.498 57.051 -0.553 RESID 12 (S): CB 65.418 65.418 65.775 -0.357 RESID 12 (S): H 8.782 8.782 8.850 -0.068 RESID 13 (R): N 119.603 119.603 120.060 -0.457 RESID 13 (R): HA 4.876 4.876 4.461 0.415 RESID 13 (R): C 176.720 176.720 175.829 0.891 RESID 13 (R): CA 54.308 54.308 54.694 -0.386 RESID 13 (R): CB 31.754 31.754 32.014 -0.260 RESID 13 (R): H 8.374 8.374 8.460 -0.086 RESID 14 (A): N 127.004 127.004 127.691 -0.687 RESID 14 (A): HA 4.110 4.110 4.308 -0.198 RESID 14 (A): C 176.523 176.523 177.170 -0.647 RESID 14 (A): CA 52.542 52.542 52.166 0.376 RESID 14 (A): CB 20.087 20.087 19.873 0.214 RESID 14 (A): H 8.725 8.725 8.537 0.188 RESID 15 (K): N 117.157 117.157 120.055 -2.898 RESID 15 (K): HA 4.372 4.372 4.208 0.164 RESID 15 (K): C 176.383 176.383 176.263 0.120 RESID 15 (K): CA 56.626 56.626 57.420 -0.795 RESID 15 (K): CB 34.610 34.610 32.917 1.693 RESID 15 (K): H 8.518 8.518 8.599 -0.081 RESID 16 (K): N 116.265 116.265 118.007 -1.742 RESID 16 (K): HA 4.575 4.575 4.446 0.129 RESID 16 (K): C 174.584 174.584 174.397 0.187 RESID 16 (K): CA 54.694 54.694 54.839 -0.145 RESID 16 (K): CB 35.604 35.604 34.460 1.144 RESID 16 (K): H 7.429 7.429 7.690 -0.261 RESID 17 (W): N 123.638 123.638 121.312 2.326 RESID 17 (W): HA 3.785 3.785 4.557 -0.772 RESID 17 (W): C 174.781 174.781 174.742 0.039 RESID 17 (W): CA 61.877 61.877 57.810 4.067 RESID 17 (W): CB 28.921 28.921 29.940 -1.019 RESID 17 (W): H 9.412 9.412 8.531 0.881 RESID 18 (S): N 119.926 119.926 118.100 1.826 RESID 18 (S): HA 3.831 3.831 3.827 0.004 RESID 18 (S): C 172.100 172.100 174.294 -2.194 RESID 18 (S): CA 56.830 56.830 56.090 0.740 RESID 18 (S): CB 66.241 66.241 66.275 -0.034 RESID 18 (S): H 6.081 6.081 7.295 -1.214 RESID 19 (E): N 120.673 120.673 122.423 -1.750 RESID 19 (E): HA 3.647 3.647 3.861 -0.214 RESID 19 (E): C 177.682 177.682 177.606 0.076 RESID 19 (E): CA 60.579 60.579 58.965 1.614 RESID 19 (E): CB 28.623 28.623 29.174 -0.551 RESID 19 (E): H 9.355 9.355 8.626 0.729 RESID 20 (E): N 117.979 117.979 119.292 -1.313 RESID 20 (E): HA 4.224 4.224 4.007 0.217 RESID 20 (E): C 179.454 179.454 178.359 1.095 RESID 20 (E): CA 59.251 59.251 58.958 0.293 RESID 20 (E): CB 29.715 29.715 29.547 0.168 RESID 20 (E): H 7.946 7.946 7.443 0.503 RESID 21 (I): N 121.560 121.560 119.846 1.714 RESID 21 (I): HA 3.777 3.777 3.781 -0.004 RESID 21 (I): C 176.700 176.700 177.856 -1.156 RESID 21 (I): CA 61.978 61.978 62.988 -1.010 RESID 21 (I): CB 36.094 36.094 36.540 -0.446 RESID 21 (I): H 7.122 7.122 8.048 -0.926 RESID 22 (E): N 121.372 121.372 120.336 1.036 RESID 22 (E): HA 3.999 3.999 3.902 0.097 RESID 22 (E): C 178.416 178.416 178.610 -0.194 RESID 22 (E): CA 59.018 59.018 60.123 -1.105 RESID 22 (E): CB 28.152 28.152 29.387 -1.235 RESID 22 (E): H 8.017 8.017 7.842 0.175 RESID 23 (N): N 114.717 114.717 117.539 -2.822 RESID 23 (N): HA 4.737 4.737 4.516 0.221 RESID 23 (N): C 177.565 177.565 177.688 -0.123 RESID 23 (N): CA 56.364 56.364 56.310 0.054 RESID 23 (N): CB 38.806 38.806 38.361 0.445 RESID 23 (N): H 7.352 7.352 7.704 -0.352 RESID 24 (L): N 122.083 122.083 121.489 0.594 RESID 24 (L): HA 4.403 4.403 3.957 0.446 RESID 24 (L): C 178.487 178.487 178.916 -0.429 RESID 24 (L): CA 59.497 59.497 58.102 1.395 RESID 24 (L): CB 42.235 42.235 40.732 1.503 RESID 24 (L): H 8.232 8.232 7.775 0.457 RESID 25 (Y): N 118.898 118.898 119.697 -0.799 RESID 25 (Y): HA 4.075 4.075 4.109 -0.034 RESID 25 (Y): C 177.164 177.164 177.706 -0.542 RESID 25 (Y): CA 61.541 61.541 61.373 0.168 RESID 25 (Y): CB 37.534 37.534 38.085 -0.551 RESID 25 (Y): H 9.056 9.056 8.669 0.387 RESID 26 (R): N 119.000 119.000 118.412 0.588 RESID 26 (R): HA 3.358 3.358 3.440 -0.082 RESID 26 (R): C 179.709 179.709 178.806 0.903 RESID 26 (R): CA 60.269 60.269 59.550 0.719 RESID 26 (R): CB 28.594 28.594 29.535 -0.941 RESID 26 (R): H 7.672 7.672 7.741 -0.069 RESID 27 (F): N 119.640 119.640 120.224 -0.584 RESID 27 (F): HA 3.870 3.870 4.127 -0.257 RESID 27 (F): C 178.542 178.542 177.946 0.596 RESID 27 (F): CA 64.432 64.432 62.053 2.379 RESID 27 (F): CB 37.960 37.960 38.621 -0.661 RESID 27 (F): H 8.497 8.497 8.820 -0.323 RESID 28 (Q): N 120.400 120.400 118.685 1.715 RESID 28 (Q): HA 4.725 4.725 3.995 0.730 RESID 28 (Q): C 182.258 182.258 178.605 3.653 RESID 28 (Q): CA 58.963 58.963 58.738 0.225 RESID 28 (Q): CB 26.761 26.761 28.611 -1.851 RESID 28 (Q): H 8.995 8.995 8.676 0.319 RESID 29 (Q): N 122.649 122.649 117.620 5.029 RESID 29 (Q): HA 3.956 3.956 3.889 0.067 RESID 29 (Q): C 177.046 177.046 178.141 -1.095 RESID 29 (Q): CA 58.229 58.229 58.032 0.197 RESID 29 (Q): CB 29.211 29.211 28.156 1.055 RESID 29 (Q): H 8.728 8.728 8.048 0.680 RESID 30 (A): N 117.672 117.672 118.256 -0.584 RESID 30 (A): HA 4.129 4.129 3.885 0.244 RESID 30 (A): C 175.371 175.371 176.932 -1.561 RESID 30 (A): CA 52.212 52.212 53.085 -0.873 RESID 30 (A): CB 19.196 19.196 18.864 0.332 RESID 30 (A): H 7.120 7.120 7.791 -0.671 RESID 31 (G): N 103.200 103.200 103.015 0.185 RESID 31 (G): C 173.625 173.625 173.506 0.119 RESID 31 (G): CA 45.308 45.308 44.680 0.628 RESID 31 (G): H 7.474 7.474 7.655 -0.181 RESID 32 (Y): N 121.303 121.303 120.252 1.051 RESID 32 (Y): HA 4.937 4.937 4.819 0.118 RESID 32 (Y): C 174.419 174.419 175.782 -1.363 RESID 32 (Y): CA 56.212 56.212 55.185 1.027 RESID 32 (Y): CB 42.414 42.414 39.866 2.548 RESID 32 (Y): H 8.403 8.403 7.862 0.541 RESID 33 (R): N 118.245 118.245 118.764 -0.519 RESID 33 (R): HA 3.951 3.951 4.024 -0.073 RESID 33 (R): C 175.618 175.618 175.332 0.286 RESID 33 (R): CA 60.574 60.574 56.747 3.827 RESID 33 (R): CB 31.985 31.985 30.704 1.281 RESID 33 (R): H 9.571 9.571 8.669 0.902 RESID 34 (D): N 105.630 105.630 115.153 -9.523 RESID 34 (D): HA 3.823 3.823 4.207 -0.384 RESID 34 (D): C 174.754 174.754 175.741 -0.987 RESID 34 (D): CA 52.265 52.265 52.621 -0.356 RESID 34 (D): CB 39.819 39.819 42.940 -3.121 RESID 34 (D): H 6.995 6.995 7.828 -0.833 RESID 35 (E): N 118.215 118.215 119.732 -1.517 RESID 35 (E): HA 2.903 2.903 4.329 -1.426 RESID 35 (E): C 177.043 177.043 178.604 -1.561 RESID 35 (E): CA 58.601 58.601 59.634 -1.033 RESID 35 (E): CB 30.113 30.113 29.464 0.649 RESID 35 (E): H 7.818 7.818 8.405 -0.587 RESID 36 (I): N 118.404 118.404 119.582 -1.178 RESID 36 (I): HA 3.421 3.421 3.594 -0.173 RESID 36 (I): C 179.143 179.143 178.091 1.052 RESID 36 (I): CA 64.460 64.460 65.639 -1.179 RESID 36 (I): CB 36.502 36.502 37.650 -1.148 RESID 36 (I): H 6.833 6.833 7.547 -0.714 RESID 37 (E): N 120.573 120.573 119.415 1.158 RESID 37 (E): HA 4.006 4.006 3.933 0.073 RESID 37 (E): C 178.417 178.417 178.135 0.282 RESID 37 (E): CA 59.424 59.424 58.978 0.446 RESID 37 (E): CB 29.898 29.898 29.072 0.826 RESID 37 (E): H 8.463 8.463 8.190 0.273 RESID 38 (Y): N 117.942 117.942 120.998 -3.056 RESID 38 (Y): HA 3.483 3.483 3.281 0.202 RESID 38 (Y): C 176.772 176.772 177.444 -0.672 RESID 38 (Y): CA 62.767 62.767 61.136 1.631 RESID 38 (Y): CB 39.979 39.979 38.274 1.705 RESID 38 (Y): H 7.949 7.949 7.895 0.054 RESID 39 (K): N 115.539 115.539 117.808 -2.269 RESID 39 (K): HA 3.648 3.648 3.553 0.095 RESID 39 (K): C 179.543 179.543 179.135 0.408 RESID 39 (K): CA 60.647 60.647 59.833 0.814 RESID 39 (K): CB 32.223 32.223 32.082 0.141 RESID 39 (K): H 8.287 8.287 8.492 -0.205 RESID 40 (Q): N 118.265 118.265 118.398 -0.133 RESID 40 (Q): HA 4.011 4.011 3.962 0.049 RESID 40 (Q): C 178.263 178.263 177.919 0.344 RESID 40 (Q): CA 58.753 58.753 58.485 0.268 RESID 40 (Q): CB 28.576 28.576 28.675 -0.099 RESID 40 (Q): H 7.605 7.605 7.505 0.100 RESID 41 (V): N 118.627 118.627 118.888 -0.261 RESID 41 (V): HA 3.762 3.762 3.621 0.141 RESID 41 (V): C 178.092 178.092 177.647 0.445 RESID 41 (V): CA 65.709 65.709 65.602 0.107 RESID 41 (V): CB 32.642 32.642 31.534 1.108 RESID 41 (V): H 8.470 8.470 7.828 0.642 RESID 42 (K): N 115.117 115.117 116.280 -1.163 RESID 42 (K): HA 4.250 4.250 4.278 -0.028 RESID 42 (K): C 176.102 176.102 175.843 0.259 RESID 42 (K): CA 53.901 53.901 55.002 -1.101 RESID 42 (K): CB 31.165 31.165 32.391 -1.226 RESID 42 (K): H 8.263 8.263 7.471 0.792 RESID 43 (Q): N 116.108 116.108 116.177 -0.069 RESID 43 (Q): HA 3.968 3.968 3.958 0.010 RESID 43 (Q): C 175.125 175.125 175.033 0.092 RESID 43 (Q): CA 56.555 56.555 56.886 -0.331 RESID 43 (Q): CB 25.912 25.912 25.647 0.265 RESID 43 (Q): H 7.717 7.717 7.729 -0.012 RESID 44 (V): N 110.285 110.285 113.852 -3.567 RESID 44 (V): HA 4.558 4.558 4.430 0.128 RESID 44 (V): C 175.431 175.431 173.804 1.627 RESID 44 (V): CA 59.240 59.240 59.126 0.114 RESID 44 (V): CB 34.732 34.732 33.943 0.789 RESID 44 (V): H 6.817 6.817 7.674 -0.857 RESID 45 (A): N 123.422 123.422 121.592 1.830 RESID 45 (A): HA 4.355 4.355 4.562 -0.207 RESID 45 (A): C 177.543 177.543 176.778 0.765 RESID 45 (A): CA 52.821 52.821 52.162 0.659 RESID 45 (A): CB 19.812 19.812 19.865 -0.053 RESID 45 (A): H 8.571 8.571 8.195 0.376 RESID 46 (M): N 114.808 114.808 120.277 -5.469 RESID 46 (M): HA 4.724 4.724 4.786 -0.062 RESID 46 (M): C 173.698 173.698 174.633 -0.935 RESID 46 (M): CA 54.230 54.230 54.803 -0.573 RESID 46 (M): CB 34.793 34.793 35.925 -1.133 RESID 46 (M): H 7.657 7.657 7.760 -0.103 RESID 47 (V): N 120.757 120.757 123.334 -2.577 RESID 47 (V): HA 4.279 4.279 4.445 -0.166 RESID 47 (V): C 174.985 174.985 174.890 0.095 RESID 47 (V): CA 61.036 61.036 61.265 -0.229 RESID 47 (V): CB 33.826 33.826 33.917 -0.091 RESID 47 (V): H 8.459 8.459 8.337 0.122 RESID 48 (D): N 126.251 126.251 126.588 -0.337 RESID 48 (D): HA 4.473 4.473 4.580 -0.107 RESID 48 (D): C 175.819 175.819 175.314 0.505 RESID 48 (D): CA 55.472 55.472 54.583 0.889 RESID 48 (D): CB 42.134 42.134 41.110 1.024 RESID 48 (D): H 8.929 8.929 8.716 0.213 RESID 49 (R): N 122.995 122.995 122.256 0.739 RESID 49 (R): HA 4.759 4.759 5.291 -0.532 RESID 49 (R): C 176.363 176.363 175.281 1.082 RESID 49 (R): CA 54.614 54.614 54.300 0.314 RESID 49 (R): CB 34.470 34.470 34.311 0.159 RESID 49 (R): H 8.534 8.534 8.055 0.479 RESID 50 (W): N 125.191 125.191 121.644 3.547 RESID 50 (W): HA 4.664 4.664 5.118 -0.454 RESID 50 (W): CA 55.595 55.595 55.812 -0.217 RESID 50 (W): CB 29.113 29.113 29.536 -0.423 RESID 50 (W): H 9.111 9.111 8.375 0.736 RESID 51 (P): HA 4.345 4.345 4.229 0.116 RESID 51 (P): C 178.698 178.698 177.700 0.998 RESID 51 (P): CA 64.574 64.574 65.336 -0.762 RESID 51 (P): CB 32.163 32.163 32.042 0.121 RESID 52 (E): N 116.570 116.570 117.987 -1.417 RESID 52 (E): HA 3.970 3.970 4.176 -0.206 RESID 52 (E): C 178.031 178.031 177.849 0.182 RESID 52 (E): CA 60.758 60.758 58.823 1.935 RESID 52 (E): CB 29.614 29.614 29.460 0.154 RESID 52 (E): H 9.951 9.951 8.981 0.970 RESID 53 (T): N 103.788 103.788 106.862 -3.074 RESID 53 (T): HA 4.135 4.135 4.365 -0.230 RESID 53 (T): C 175.731 175.731 175.312 0.419 RESID 53 (T): CA 60.427 60.427 62.283 -1.856 RESID 53 (T): CB 70.762 70.762 71.828 -1.066 RESID 53 (T): H 7.120 7.120 7.664 -0.544 RESID 54 (G): N 109.195 109.195 111.350 -2.155 RESID 54 (G): C 174.593 174.593 173.837 0.756 RESID 54 (G): CA 45.748 45.748 44.945 0.803 RESID 54 (G): H 8.227 8.227 8.127 0.100 RESID 55 (Y): N 119.038 119.038 119.734 -0.696 RESID 55 (Y): HA 5.705 5.705 4.689 1.016 RESID 55 (Y): C 177.556 177.556 176.494 1.062 RESID 55 (Y): CA 53.730 53.730 57.465 -3.735 RESID 55 (Y): CB 38.741 38.741 39.541 -0.800 RESID 55 (Y): H 7.353 7.353 7.281 0.072 RESID 56 (V): N 120.089 120.089 121.833 -1.744 RESID 56 (V): HA 3.613 3.613 4.125 -0.512 RESID 56 (V): C 174.564 174.564 176.707 -2.143 RESID 56 (V): CA 64.767 64.767 63.842 0.925 RESID 56 (V): CB 32.767 32.767 31.633 1.134 RESID 56 (V): H 8.252 8.252 8.662 -0.410 RESID 57 (K): N 127.233 127.233 129.050 -1.817 RESID 57 (K): HA 4.448 4.448 4.754 -0.306 RESID 57 (K): C 175.256 175.256 176.324 -1.068 RESID 57 (K): CA 57.983 57.983 59.232 -1.249 RESID 57 (K): CB 35.250 35.250 33.713 1.537 RESID 57 (K): H 9.005 9.005 9.058 -0.053 RESID 58 (K): N 115.918 115.918 115.442 0.476 RESID 58 (K): HA 5.370 5.370 5.097 0.273 RESID 58 (K): C 174.030 174.030 175.286 -1.256 RESID 58 (K): CA 54.854 54.854 55.170 -0.316 RESID 58 (K): CB 35.823 35.823 36.092 -0.268 RESID 58 (K): H 6.921 6.921 7.513 -0.592 RESID 59 (L): N 121.666 121.666 122.322 -0.656 RESID 59 (L): HA 4.649 4.649 4.548 0.101 RESID 59 (L): C 174.451 174.451 175.013 -0.562 RESID 59 (L): CA 53.472 53.472 54.431 -0.959 RESID 59 (L): CB 46.939 46.939 46.457 0.482 RESID 59 (L): H 8.793 8.793 9.051 -0.258 RESID 60 (Q): N 121.710 121.710 123.867 -2.157 RESID 60 (Q): HA 4.436 4.436 4.389 0.047 RESID 60 (Q): C 176.636 176.636 175.810 0.826 RESID 60 (Q): CA 54.917 54.917 55.872 -0.955 RESID 60 (Q): CB 30.336 30.336 29.553 0.783 RESID 60 (Q): H 8.879 8.879 8.756 0.123 RESID 61 (R): N 126.172 126.172 125.320 0.852 RESID 61 (R): HA 4.543 4.543 4.195 0.348 RESID 61 (R): C 178.315 178.315 177.837 0.478 RESID 61 (R): CA 57.573 57.573 55.951 1.622 RESID 61 (R): CB 31.901 31.901 30.681 1.220 RESID 61 (R): H 9.387 9.387 8.984 0.403 RESID 62 (R): N 123.754 123.754 119.839 3.915 RESID 62 (R): HA 3.868 3.868 4.114 -0.246 RESID 62 (R): C 176.508 176.508 176.298 0.210 RESID 62 (R): CA 59.863 59.863 58.108 1.755 RESID 62 (R): CB 29.464 29.464 29.942 -0.478 RESID 62 (R): H 9.385 9.385 8.322 1.063 RESID 63 (D): N 116.155 116.155 117.621 -1.466 RESID 63 (D): HA 4.431 4.431 4.686 -0.255 RESID 63 (D): C 176.163 176.163 175.266 0.897 RESID 63 (D): CA 53.186 53.186 53.639 -0.453 RESID 63 (D): CB 39.756 39.756 40.059 -0.303 RESID 63 (D): H 7.505 7.505 8.007 -0.502 RESID 64 (N): N 110.183 110.183 114.697 -4.514 RESID 64 (N): HA 4.087 4.087 4.254 -0.167 RESID 64 (N): C 175.432 175.432 173.593 1.839 RESID 64 (N): CA 55.430 55.430 54.617 0.813 RESID 64 (N): CB 36.034 36.034 36.249 -0.215 RESID 64 (N): H 7.791 7.791 8.164 -0.373 RESID 65 (T): N 112.736 112.736 110.168 2.568 RESID 65 (T): HA 4.414 4.414 4.562 -0.148 RESID 65 (T): C 173.653 173.653 173.554 0.099 RESID 65 (T): CA 62.342 62.342 60.685 1.657 RESID 65 (T): CB 70.946 70.946 71.187 -0.241 RESID 65 (T): H 7.921 7.921 7.140 0.781 RESID 66 (F): N 118.850 118.850 125.025 -6.175 RESID 66 (F): HA 5.144 5.144 4.397 0.747 RESID 66 (F): C 174.762 174.762 174.756 0.006 RESID 66 (F): CA 58.479 58.479 58.733 -0.254 RESID 66 (F): CB 42.263 42.263 39.311 2.952 RESID 66 (F): H 8.926 8.926 9.045 -0.119 RESID 67 (F): N 124.259 124.259 126.934 -2.675 RESID 67 (F): HA 4.664 4.664 4.731 -0.067 RESID 67 (F): C 173.553 173.553 173.207 0.346 RESID 67 (F): CA 55.904 55.904 56.250 -0.346 RESID 67 (F): CB 42.337 42.337 42.343 -0.006 RESID 67 (F): H 9.142 9.142 8.578 0.564 RESID 68 (Y): N 122.881 122.881 126.626 -3.745 RESID 68 (Y): HA 4.871 4.871 4.484 0.387 RESID 68 (Y): C 174.835 174.835 175.096 -0.261 RESID 68 (Y): CA 57.393 57.393 58.443 -1.050 RESID 68 (Y): CB 40.189 40.189 38.696 1.493 RESID 68 (Y): H 8.064 8.064 8.031 0.033 RESID 69 (Y): N 118.675 118.675 123.618 -4.943 RESID 69 (Y): HA 5.025 5.025 4.727 0.298 RESID 69 (Y): C 177.181 177.181 175.323 1.858 RESID 69 (Y): CA 56.912 56.912 57.096 -0.184 RESID 69 (Y): CB 43.423 43.423 41.626 1.797 RESID 69 (Y): H 8.384 8.384 8.751 -0.366 RESID 70 (N): N 122.917 122.917 118.582 4.335 RESID 70 (N): HA 4.795 4.795 4.821 -0.026 RESID 70 (N): C 175.433 175.433 175.763 -0.330 RESID 70 (N): CA 53.359 53.359 52.725 0.634 RESID 70 (N): CB 39.377 39.377 39.798 -0.422 RESID 70 (N): H 9.832 9.832 8.702 1.130 RESID 71 (K): N 123.116 123.116 121.947 1.169 RESID 71 (K): HA 2.239 2.239 4.345 -2.106 RESID 71 (K): C 175.495 175.495 177.362 -1.867 RESID 71 (K): CA 58.421 58.421 57.743 0.678 RESID 71 (K): CB 32.077 32.077 32.042 0.035 RESID 71 (K): H 8.047 8.047 8.656 -0.609 RESID 72 (E): N 113.242 113.242 122.232 -8.990 RESID 72 (E): HA 4.378 4.378 4.358 0.020 RESID 72 (E): C 175.018 175.018 175.479 -0.461 RESID 72 (E): CA 54.807 54.807 55.142 -0.335 RESID 72 (E): CB 30.432 30.432 28.141 2.291 RESID 72 (E): H 7.335 7.335 8.320 -0.985 RESID 73 (R): N 118.120 118.120 123.337 -5.217 RESID 73 (R): HA 3.354 3.354 3.939 -0.585 RESID 73 (R): C 175.859 175.859 175.800 0.059 RESID 73 (R): CA 57.674 57.674 57.316 0.357 RESID 73 (R): CB 31.134 31.134 30.034 1.100 RESID 73 (R): H 8.174 8.174 7.891 0.283 RESID 74 (E): N 127.360 127.360 125.371 1.989 RESID 74 (E): HA 4.493 4.493 4.195 0.298 RESID 74 (E): C 176.415 176.415 175.093 1.322 RESID 74 (E): CA 57.061 57.061 55.565 1.496 RESID 74 (E): CB 33.462 33.462 29.723 3.739 RESID 74 (E): H 10.788 10.788 8.616 2.172 RESID 75 (C): N 123.441 123.441 118.806 4.635 RESID 75 (C): HA 3.476 3.476 4.399 -0.923 RESID 75 (C): C 174.198 174.198 174.119 0.079 RESID 75 (C): CA 59.022 59.022 58.638 0.384 RESID 75 (C): CB 26.222 26.222 29.016 -2.794 RESID 75 (C): H 9.198 9.198 7.901 1.297 RESID 76 (E): N 131.177 131.177 122.055 9.122 RESID 76 (E): HA 3.995 3.995 4.382 -0.387 RESID 76 (E): C 177.122 177.122 175.882 1.240 RESID 76 (E): CA 56.816 56.816 55.154 1.662 RESID 76 (E): CB 30.668 30.668 32.658 -1.990 RESID 76 (E): H 8.452 8.452 8.061 0.391 RESID 77 (D): N 123.154 123.154 121.303 1.851 RESID 77 (D): HA 4.336 4.336 4.438 -0.102 RESID 77 (D): C 179.545 179.545 177.538 2.007 RESID 77 (D): CA 58.610 58.610 57.109 1.501 RESID 77 (D): CB 39.949 39.949 40.269 -0.320 RESID 77 (D): H 9.067 9.067 8.821 0.246 RESID 78 (K): N 116.055 116.055 120.399 -4.344 RESID 78 (K): HA 4.298 4.298 3.981 0.317 RESID 78 (K): C 176.146 176.146 178.652 -2.506 RESID 78 (K): CA 58.484 58.484 59.633 -1.149 RESID 78 (K): CB 31.840 31.840 32.403 -0.563 RESID 78 (K): H 8.664 8.664 8.080 0.584 RESID 79 (E): N 117.481 117.481 118.986 -1.505 RESID 79 (E): HA 4.447 4.447 4.168 0.279 RESID 79 (E): C 177.666 177.666 178.957 -1.291 RESID 79 (E): CA 55.605 55.605 59.042 -3.437 RESID 79 (E): CB 30.988 30.988 29.472 1.516 RESID 79 (E): H 7.735 7.735 8.133 -0.398 RESID 80 (V): N 121.192 121.192 119.763 1.429 RESID 80 (V): HA 3.243 3.243 3.639 -0.396 RESID 80 (V): C 176.731 176.731 177.902 -1.171 RESID 80 (V): CA 66.875 66.875 67.010 -0.135 RESID 80 (V): CB 32.173 32.173 31.705 0.468 RESID 80 (V): H 7.274 7.274 7.536 -0.262 RESID 81 (H): N 112.861 112.861 116.459 -3.598 RESID 81 (H): HA 4.648 4.648 4.399 0.249 RESID 81 (H): C 175.330 175.330 178.205 -2.875 RESID 81 (H): CA 57.747 57.747 59.351 -1.604 RESID 81 (H): CB 29.180 29.180 29.705 -0.525 RESID 81 (H): H 8.157 8.157 7.860 0.297 RESID 82 (K): N 117.850 117.850 118.630 -0.780 RESID 82 (K): HA 4.011 4.011 4.173 -0.162 RESID 82 (K): C 177.430 177.430 177.189 0.241 RESID 82 (K): CA 56.591 56.591 57.909 -1.318 RESID 82 (K): CB 33.083 33.083 32.951 0.132 RESID 82 (K): H 7.264 7.264 7.557 -0.293 RESID 83 (V): N 123.619 123.619 120.121 3.498 RESID 83 (V): HA 3.880 3.880 4.068 -0.188 RESID 83 (V): C 175.239 175.239 174.881 0.358 RESID 83 (V): CA 63.812 63.812 62.160 1.652 RESID 83 (V): CB 31.548 31.548 32.454 -0.906 RESID 83 (V): H 8.126 8.126 7.952 0.174 RESID 84 (K): N 128.994 128.994 126.673 2.321 RESID 84 (K): HA 4.453 4.453 4.821 -0.368 RESID 84 (K): C 174.399 174.399 175.320 -0.921 RESID 84 (K): CA 55.817 55.817 54.549 1.268 RESID 84 (K): CB 34.106 34.106 34.693 -0.587 RESID 84 (K): H 9.031 9.031 8.083 0.948 RESID 85 (V): N 120.723 120.723 123.879 -3.156 RESID 85 (V): HA 4.030 4.030 4.486 -0.456 RESID 85 (V): C 175.482 175.482 175.446 0.036 RESID 85 (V): CA 61.642 61.642 60.804 0.838 RESID 85 (V): CB 32.488 32.488 32.621 -0.133 RESID 85 (V): H 8.299 8.299 8.289 0.010 RESID 86 (Y): N 126.214 126.214 128.522 -2.308 RESID 86 (Y): HA 4.726 4.726 5.020 -0.294 RESID 86 (Y): C 175.214 175.214 174.999 0.215 RESID 86 (Y): CA 58.540 58.540 55.672 2.868 RESID 86 (Y): CB 41.052 41.052 39.454 1.598 RESID 86 (Y): H 8.077 8.077 8.780 -0.703 RESID 87 (V): N 123.680 123.680 118.797 4.883 RESID 87 (V): HA 4.196 4.196 4.180 0.016 RESID 87 (V): C 174.322 174.322 174.088 0.234 RESID 87 (V): CA 61.901 61.901 60.346 1.555 RESID 87 (V): CB 33.779 33.779 33.155 0.624 RESID 87 (V): H 8.133 8.133 8.694 -0.561 N HA C CA CB H RESID 0 (M): 1.108 -0.195 1.243 -0.442 -1.275 -0.483 RESID 1 (M): 4.216 -0.460 1.500 0.778 -3.075 0.341 RESID 2 (A): 2.809 0.140 0.309 0.010 0.331 -0.107 RESID 3 (T): -3.173 0.335 -0.159 -0.974 1.849 -0.296 RESID 4 (S): -0.200 0.154 -1.216 -1.925 0.351 -0.165 RESID 5 (D): 3.516 -0.102 1.461 -0.168 0.265 0.465 RESID 6 (V): -0.027 -0.246 -0.194 1.000 -1.190 -0.031 RESID 7 (K): -2.455 ----- ----- -0.330 0.947 -0.032 RESID 8 (P): ----- -0.443 0.235 -0.058 -0.482 ----- RESID 9 (K): 1.561 0.101 0.288 -0.635 0.618 0.792 RESID 10 (S): 0.061 -0.088 -0.331 -0.574 -1.486 0.109 RESID 11 (I): 0.278 0.010 -0.018 -0.340 0.078 -0.383 RESID 12 (S): -0.020 -0.218 -0.048 -0.553 -0.357 -0.068 RESID 13 (R): -0.457 0.415 0.891 -0.386 -0.260 -0.086 RESID 14 (A): -0.687 -0.198 -0.647 0.376 0.214 0.188 RESID 15 (K): -2.898 0.164 0.120 -0.795 1.693 -0.081 RESID 16 (K): -1.742 0.129 0.187 -0.145 1.144 -0.261 RESID 17 (W): 2.326 -0.772 0.039 4.067 -1.019 0.881 RESID 18 (S): 1.826 0.004 -2.194 0.740 -0.034 -1.214 RESID 19 (E): -1.750 -0.214 0.076 1.614 -0.551 0.729 RESID 20 (E): -1.313 0.217 1.095 0.293 0.168 0.503 RESID 21 (I): 1.714 -0.004 -1.156 -1.010 -0.446 -0.926 RESID 22 (E): 1.036 0.097 -0.194 -1.105 -1.235 0.175 RESID 23 (N): -2.822 0.221 -0.123 0.054 0.445 -0.352 RESID 24 (L): 0.594 0.446 -0.429 1.395 1.503 0.457 RESID 25 (Y): -0.799 -0.034 -0.542 0.168 -0.551 0.387 RESID 26 (R): 0.588 -0.082 0.903 0.719 -0.941 -0.069 RESID 27 (F): -0.584 -0.257 0.596 2.379 -0.661 -0.323 RESID 28 (Q): 1.715 0.730 3.653 0.225 -1.851 0.319 RESID 29 (Q): 5.029 0.067 -1.095 0.197 1.055 0.680 RESID 30 (A): -0.584 0.244 -1.561 -0.873 0.332 -0.671 RESID 31 (G): 0.185 ----- 0.119 0.628 ----- -0.181 RESID 32 (Y): 1.051 0.118 -1.363 1.027 2.548 0.541 RESID 33 (R): -0.519 -0.073 0.286 3.827 1.281 0.902 RESID 34 (D): -9.523 -0.384 -0.987 -0.356 -3.121 -0.833 RESID 35 (E): -1.517 -1.426 -1.561 -1.033 0.649 -0.587 RESID 36 (I): -1.178 -0.173 1.052 -1.179 -1.148 -0.714 RESID 37 (E): 1.158 0.073 0.282 0.446 0.826 0.273 RESID 38 (Y): -3.056 0.202 -0.672 1.631 1.705 0.054 RESID 39 (K): -2.269 0.095 0.408 0.814 0.141 -0.205 RESID 40 (Q): -0.133 0.049 0.344 0.268 -0.099 0.100 RESID 41 (V): -0.261 0.141 0.445 0.107 1.108 0.642 RESID 42 (K): -1.163 -0.028 0.259 -1.101 -1.226 0.792 RESID 43 (Q): -0.069 0.010 0.092 -0.331 0.265 -0.012 RESID 44 (V): -3.567 0.128 1.627 0.114 0.789 -0.857 RESID 45 (A): 1.830 -0.207 0.765 0.659 -0.053 0.376 RESID 46 (M): -5.469 -0.062 -0.935 -0.573 -1.133 -0.103 RESID 47 (V): -2.577 -0.166 0.095 -0.229 -0.091 0.122 RESID 48 (D): -0.337 -0.107 0.505 0.889 1.024 0.213 RESID 49 (R): 0.739 -0.532 1.082 0.314 0.159 0.479 RESID 50 (W): 3.547 -0.454 ----- -0.217 -0.423 0.736 RESID 51 (P): ----- 0.116 0.998 -0.762 0.121 ----- RESID 52 (E): -1.417 -0.206 0.182 1.935 0.154 0.970 RESID 53 (T): -3.074 -0.230 0.419 -1.856 -1.066 -0.544 RESID 54 (G): -2.155 ----- 0.756 0.803 ----- 0.100 RESID 55 (Y): -0.696 1.016 1.062 -3.735 -0.800 0.072 RESID 56 (V): -1.744 -0.512 -2.143 0.925 1.134 -0.410 RESID 57 (K): -1.817 -0.306 -1.068 -1.249 1.537 -0.053 RESID 58 (K): 0.476 0.273 -1.256 -0.316 -0.268 -0.592 RESID 59 (L): -0.656 0.101 -0.562 -0.959 0.482 -0.258 RESID 60 (Q): -2.157 0.047 0.826 -0.955 0.783 0.123 RESID 61 (R): 0.852 0.348 0.478 1.622 1.220 0.403 RESID 62 (R): 3.915 -0.246 0.210 1.755 -0.478 1.063 RESID 63 (D): -1.466 -0.255 0.897 -0.453 -0.303 -0.502 RESID 64 (N): -4.514 -0.167 1.839 0.813 -0.215 -0.373 RESID 65 (T): 2.568 -0.148 0.099 1.657 -0.241 0.781 RESID 66 (F): -6.175 0.747 0.006 -0.254 2.952 -0.119 RESID 67 (F): -2.675 -0.067 0.346 -0.346 -0.006 0.564 RESID 68 (Y): -3.745 0.387 -0.261 -1.050 1.493 0.033 RESID 69 (Y): -4.943 0.298 1.858 -0.184 1.797 -0.366 RESID 70 (N): 4.335 -0.026 -0.330 0.634 -0.422 1.130 RESID 71 (K): 1.169 -2.106 -1.867 0.678 0.035 -0.609 RESID 72 (E): -8.990 0.020 -0.461 -0.335 2.291 -0.985 RESID 73 (R): -5.217 -0.585 0.059 0.357 1.100 0.283 RESID 74 (E): 1.989 0.298 1.322 1.496 3.739 2.172 RESID 75 (C): 4.635 -0.923 0.079 0.384 -2.794 1.297 RESID 76 (E): 9.122 -0.387 1.240 1.662 -1.990 0.391 RESID 77 (D): 1.851 -0.102 2.007 1.501 -0.320 0.246 RESID 78 (K): -4.344 0.317 -2.506 -1.149 -0.563 0.584 RESID 79 (E): -1.505 0.279 -1.291 -3.437 1.516 -0.398 RESID 80 (V): 1.429 -0.396 -1.171 -0.135 0.468 -0.262 RESID 81 (H): -3.598 0.249 -2.875 -1.604 -0.525 0.297 RESID 82 (K): -0.780 -0.162 0.241 -1.318 0.132 -0.293 RESID 83 (V): 3.498 -0.188 0.358 1.652 -0.906 0.174 RESID 84 (K): 2.321 -0.368 -0.921 1.268 -0.587 0.948 RESID 85 (V): -3.156 -0.456 0.036 0.838 -0.133 0.010 RESID 86 (Y): -2.308 -0.294 0.215 2.868 1.598 -0.703 RESID 87 (V): 4.883 0.016 0.234 1.555 0.624 -0.561 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 86 Average Difference: 0.446 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 90 Average Difference: 0.069 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 86 Average Difference: -0.042 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 89 Average Difference: -0.154 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 87 Average Difference: -0.125 +/- 1.213 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 86 Average Difference: -0.079 +/- 0.580 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.699 -0.569 RESID -1 (H): CA 54.849 54.849 56.291 -1.442 RESID -1 (H): CB 31.673 31.673 29.515 2.158 RESID 0 (M): N 120.413 120.413 126.173 -5.760 RESID 0 (M): HA 4.350 4.350 4.333 0.017 RESID 0 (M): C 175.829 175.829 174.561 1.268 RESID 0 (M): CA 55.134 55.134 55.965 -0.831 RESID 0 (M): CB 32.391 32.391 33.800 -1.409 RESID 0 (M): H 8.332 8.332 8.197 0.135 RESID 1 (M): N 121.120 121.120 123.480 -2.360 RESID 1 (M): HA 4.443 4.443 4.686 -0.243 RESID 1 (M): C 175.772 175.772 175.886 -0.114 RESID 1 (M): CA 55.446 55.446 55.078 0.368 RESID 1 (M): CB 32.774 32.774 33.871 -1.097 RESID 1 (M): H 8.287 8.287 8.221 0.066 RESID 2 (A): N 125.673 125.673 127.599 -1.926 RESID 2 (A): HA 4.367 4.367 4.411 -0.044 RESID 2 (A): C 177.821 177.821 177.568 0.253 RESID 2 (A): CA 52.568 52.568 51.744 0.824 RESID 2 (A): CB 19.237 19.237 19.473 -0.236 RESID 2 (A): H 8.373 8.373 8.353 0.020 RESID 3 (T): N 113.038 113.038 110.812 2.226 RESID 3 (T): HA 4.354 4.354 4.172 0.182 RESID 3 (T): C 174.577 174.577 174.980 -0.403 RESID 3 (T): CA 61.679 61.679 63.364 -1.685 RESID 3 (T): CB 69.864 69.864 69.224 0.640 RESID 3 (T): H 8.099 8.099 8.171 -0.072 RESID 4 (S): N 117.235 117.235 116.671 0.564 RESID 4 (S): HA 4.440 4.440 4.622 -0.182 RESID 4 (S): C 173.887 173.887 173.353 0.534 RESID 4 (S): CA 58.314 58.314 56.829 1.485 RESID 4 (S): CB 63.951 63.951 62.911 1.040 RESID 4 (S): H 8.238 8.238 7.949 0.289 RESID 5 (D): N 122.543 122.543 121.275 1.268 RESID 5 (D): HA 4.583 4.583 4.815 -0.232 RESID 5 (D): C 175.690 175.690 175.050 0.640 RESID 5 (D): CA 54.146 54.146 52.956 1.190 RESID 5 (D): CB 41.166 41.166 40.113 1.053 RESID 5 (D): H 8.321 8.321 7.899 0.422 RESID 6 (V): N 121.235 121.235 121.112 0.123 RESID 6 (V): HA 4.098 4.098 4.124 -0.026 RESID 6 (V): C 175.211 175.211 175.825 -0.614 RESID 6 (V): CA 62.322 62.322 61.937 0.385 RESID 6 (V): CB 32.581 32.581 32.877 -0.296 RESID 6 (V): H 7.942 7.942 8.160 -0.218 RESID 7 (K): N 125.356 125.356 129.284 -3.928 RESID 7 (K): CA 53.311 53.311 54.190 -0.879 RESID 7 (K): CB 33.494 33.494 31.628 1.866 RESID 7 (K): H 8.383 8.383 8.392 -0.009 RESID 8 (P): HA 3.959 3.959 4.511 -0.552 RESID 8 (P): C 176.346 176.346 176.411 -0.065 RESID 8 (P): CA 62.993 62.993 62.367 0.626 RESID 8 (P): CB 32.003 32.003 32.649 -0.646 RESID 9 (K): N 122.609 122.609 121.617 0.992 RESID 9 (K): HA 4.287 4.287 4.269 0.018 RESID 9 (K): C 177.164 177.164 176.855 0.309 RESID 9 (K): CA 57.222 57.222 57.775 -0.553 RESID 9 (K): CB 33.962 33.962 33.573 0.389 RESID 9 (K): H 9.393 9.393 8.645 0.748 RESID 10 (S): N 111.655 111.655 112.243 -0.588 RESID 10 (S): HA 4.563 4.563 4.776 -0.213 RESID 10 (S): C 171.697 171.697 172.173 -0.476 RESID 10 (S): CA 57.614 57.614 57.917 -0.303 RESID 10 (S): CB 64.687 64.687 66.998 -2.311 RESID 10 (S): H 7.846 7.846 8.358 -0.512 RESID 11 (I): N 121.054 121.054 122.050 -0.996 RESID 11 (I): HA 4.531 4.531 4.793 -0.262 RESID 11 (I): C 175.460 175.460 175.870 -0.410 RESID 11 (I): CA 60.794 60.794 59.717 1.077 RESID 11 (I): CB 41.105 41.105 39.916 1.189 RESID 11 (I): H 8.128 8.128 8.579 -0.451 RESID 12 (S): N 122.340 122.340 123.009 -0.669 RESID 12 (S): HA 4.757 4.757 4.902 -0.145 RESID 12 (S): C 172.771 172.771 172.833 -0.062 RESID 12 (S): CA 56.498 56.498 56.974 -0.476 RESID 12 (S): CB 65.418 65.418 65.965 -0.547 RESID 12 (S): H 8.782 8.782 9.201 -0.419 RESID 13 (R): N 119.603 119.603 120.974 -1.371 RESID 13 (R): HA 4.876 4.876 4.437 0.439 RESID 13 (R): C 176.720 176.720 175.995 0.725 RESID 13 (R): CA 54.308 54.308 53.862 0.445 RESID 13 (R): CB 31.754 31.754 31.628 0.126 RESID 13 (R): H 8.374 8.374 8.563 -0.189 RESID 14 (A): N 127.004 127.004 129.045 -2.041 RESID 14 (A): HA 4.110 4.110 4.099 0.011 RESID 14 (A): C 176.523 176.523 176.236 0.287 RESID 14 (A): CA 52.542 52.542 52.465 0.077 RESID 14 (A): CB 20.087 20.087 20.117 -0.031 RESID 14 (A): H 8.725 8.725 8.185 0.540 RESID 15 (K): N 117.157 117.157 121.367 -4.210 RESID 15 (K): HA 4.372 4.372 4.271 0.101 RESID 15 (K): C 176.383 176.383 176.420 -0.037 RESID 15 (K): CA 56.626 56.626 56.910 -0.284 RESID 15 (K): CB 34.610 34.610 32.812 1.798 RESID 15 (K): H 8.518 8.518 8.587 -0.069 RESID 16 (K): N 116.265 116.265 118.625 -2.360 RESID 16 (K): HA 4.575 4.575 4.481 0.094 RESID 16 (K): C 174.584 174.584 174.292 0.292 RESID 16 (K): CA 54.694 54.694 54.804 -0.110 RESID 16 (K): CB 35.604 35.604 34.631 0.973 RESID 16 (K): H 7.429 7.429 7.700 -0.271 RESID 17 (W): N 123.638 123.638 124.000 -0.362 RESID 17 (W): HA 3.785 3.785 4.478 -0.693 RESID 17 (W): C 174.781 174.781 175.263 -0.482 RESID 17 (W): CA 61.877 61.877 59.301 2.576 RESID 17 (W): CB 28.921 28.921 29.675 -0.754 RESID 17 (W): H 9.412 9.412 8.665 0.747 RESID 18 (S): N 119.926 119.926 118.755 1.171 RESID 18 (S): HA 3.831 3.831 3.857 -0.026 RESID 18 (S): C 172.100 172.100 174.299 -2.199 RESID 18 (S): CA 56.830 56.830 56.298 0.532 RESID 18 (S): CB 66.241 66.241 66.459 -0.218 RESID 18 (S): H 6.081 6.081 7.069 -0.988 RESID 19 (E): N 120.673 120.673 121.637 -0.964 RESID 19 (E): HA 3.647 3.647 3.966 -0.319 RESID 19 (E): C 177.682 177.682 177.913 -0.231 RESID 19 (E): CA 60.579 60.579 59.151 1.428 RESID 19 (E): CB 28.623 28.623 29.169 -0.546 RESID 19 (E): H 9.355 9.355 8.729 0.626 RESID 20 (E): N 117.979 117.979 119.793 -1.814 RESID 20 (E): HA 4.224 4.224 4.069 0.155 RESID 20 (E): C 179.454 179.454 178.559 0.895 RESID 20 (E): CA 59.251 59.251 58.734 0.517 RESID 20 (E): CB 29.715 29.715 29.242 0.472 RESID 20 (E): H 7.946 7.946 7.584 0.362 RESID 21 (I): N 121.560 121.560 119.621 1.939 RESID 21 (I): HA 3.777 3.777 3.756 0.021 RESID 21 (I): C 176.700 176.700 177.914 -1.214 RESID 21 (I): CA 61.978 61.978 63.377 -1.399 RESID 21 (I): CB 36.094 36.094 36.495 -0.401 RESID 21 (I): H 7.122 7.122 7.129 -0.007 RESID 22 (E): N 121.372 121.372 120.682 0.690 RESID 22 (E): HA 3.999 3.999 3.994 0.005 RESID 22 (E): C 178.416 178.416 178.868 -0.452 RESID 22 (E): CA 59.018 59.018 60.239 -1.221 RESID 22 (E): CB 28.152 28.152 29.192 -1.040 RESID 22 (E): H 8.017 8.017 8.470 -0.453 RESID 23 (N): N 114.717 114.717 117.886 -3.169 RESID 23 (N): HA 4.737 4.737 4.583 0.154 RESID 23 (N): C 177.565 177.565 177.846 -0.281 RESID 23 (N): CA 56.364 56.364 56.332 0.032 RESID 23 (N): CB 38.806 38.806 38.277 0.529 RESID 23 (N): H 7.352 7.352 7.815 -0.463 RESID 24 (L): N 122.083 122.083 121.376 0.707 RESID 24 (L): HA 4.403 4.403 3.996 0.407 RESID 24 (L): C 178.487 178.487 179.167 -0.680 RESID 24 (L): CA 59.497 59.497 58.187 1.310 RESID 24 (L): CB 42.235 42.235 40.771 1.464 RESID 24 (L): H 8.232 8.232 7.586 0.646 RESID 25 (Y): N 118.898 118.898 119.723 -0.825 RESID 25 (Y): HA 4.075 4.075 4.144 -0.069 RESID 25 (Y): C 177.164 177.164 177.737 -0.573 RESID 25 (Y): CA 61.541 61.541 61.555 -0.014 RESID 25 (Y): CB 37.534 37.534 38.217 -0.682 RESID 25 (Y): H 9.056 9.056 8.644 0.412 RESID 26 (R): N 119.000 119.000 118.808 0.192 RESID 26 (R): HA 3.358 3.358 3.635 -0.277 RESID 26 (R): C 179.709 179.709 178.945 0.764 RESID 26 (R): CA 60.269 60.269 59.649 0.620 RESID 26 (R): CB 28.594 28.594 29.780 -1.186 RESID 26 (R): H 7.672 7.672 7.950 -0.278 RESID 27 (F): N 119.640 119.640 119.780 -0.140 RESID 27 (F): HA 3.870 3.870 4.171 -0.301 RESID 27 (F): C 178.542 178.542 178.018 0.524 RESID 27 (F): CA 64.432 64.432 61.692 2.740 RESID 27 (F): CB 37.960 37.960 38.452 -0.492 RESID 27 (F): H 8.497 8.497 9.111 -0.614 RESID 28 (Q): N 120.400 120.400 118.903 1.497 RESID 28 (Q): HA 4.725 4.725 4.030 0.695 RESID 28 (Q): C 182.258 182.258 178.619 3.639 RESID 28 (Q): CA 58.963 58.963 58.780 0.183 RESID 28 (Q): CB 26.761 26.761 28.634 -1.873 RESID 28 (Q): H 8.995 8.995 8.648 0.347 RESID 29 (Q): N 122.649 122.649 117.553 5.096 RESID 29 (Q): HA 3.956 3.956 3.871 0.085 RESID 29 (Q): C 177.046 177.046 178.130 -1.084 RESID 29 (Q): CA 58.229 58.229 57.875 0.354 RESID 29 (Q): CB 29.211 29.211 28.153 1.058 RESID 29 (Q): H 8.728 8.728 8.067 0.661 RESID 30 (A): N 117.672 117.672 117.751 -0.079 RESID 30 (A): HA 4.129 4.129 3.853 0.276 RESID 30 (A): C 175.371 175.371 176.870 -1.499 RESID 30 (A): CA 52.212 52.212 53.048 -0.836 RESID 30 (A): CB 19.196 19.196 18.855 0.341 RESID 30 (A): H 7.120 7.120 7.752 -0.632 RESID 31 (G): N 103.200 103.200 103.141 0.059 RESID 31 (G): C 173.625 173.625 173.917 -0.292 RESID 31 (G): CA 45.308 45.308 44.534 0.774 RESID 31 (G): H 7.474 7.474 7.659 -0.185 RESID 32 (Y): N 121.303 121.303 119.797 1.506 RESID 32 (Y): HA 4.937 4.937 4.868 0.069 RESID 32 (Y): C 174.419 174.419 175.785 -1.366 RESID 32 (Y): CA 56.212 56.212 55.083 1.129 RESID 32 (Y): CB 42.414 42.414 39.957 2.457 RESID 32 (Y): H 8.403 8.403 7.765 0.638 RESID 33 (R): N 118.245 118.245 118.781 -0.536 RESID 33 (R): HA 3.951 3.951 4.244 -0.293 RESID 33 (R): C 175.618 175.618 175.706 -0.088 RESID 33 (R): CA 60.574 60.574 57.555 3.019 RESID 33 (R): CB 31.985 31.985 31.041 0.944 RESID 33 (R): H 9.571 9.571 8.758 0.812 RESID 34 (D): N 105.630 105.630 116.206 -10.576 RESID 34 (D): HA 3.823 3.823 4.551 -0.728 RESID 34 (D): C 174.754 174.754 176.135 -1.381 RESID 34 (D): CA 52.265 52.265 53.300 -1.035 RESID 34 (D): CB 39.819 39.819 42.916 -3.097 RESID 34 (D): H 6.995 6.995 8.041 -1.046 RESID 35 (E): N 118.215 118.215 120.461 -2.246 RESID 35 (E): HA 2.903 2.903 4.249 -1.346 RESID 35 (E): C 177.043 177.043 178.297 -1.254 RESID 35 (E): CA 58.601 58.601 60.292 -1.692 RESID 35 (E): CB 30.113 30.113 29.230 0.883 RESID 35 (E): H 7.818 7.818 8.536 -0.718 RESID 36 (I): N 118.404 118.404 120.381 -1.977 RESID 36 (I): HA 3.421 3.421 3.768 -0.347 RESID 36 (I): C 179.143 179.143 178.806 0.337 RESID 36 (I): CA 64.460 64.460 64.293 0.167 RESID 36 (I): CB 36.502 36.502 36.441 0.061 RESID 36 (I): H 6.833 6.833 8.310 -1.477 RESID 37 (E): N 120.573 120.573 119.941 0.632 RESID 37 (E): HA 4.006 4.006 4.275 -0.269 RESID 37 (E): C 178.417 178.417 178.784 -0.367 RESID 37 (E): CA 59.424 59.424 58.984 0.440 RESID 37 (E): CB 29.898 29.898 29.225 0.673 RESID 37 (E): H 8.463 8.463 8.131 0.332 RESID 38 (Y): N 117.942 117.942 121.297 -3.355 RESID 38 (Y): HA 3.483 3.483 3.274 0.209 RESID 38 (Y): C 176.772 176.772 177.516 -0.744 RESID 38 (Y): CA 62.767 62.767 59.291 3.476 RESID 38 (Y): CB 39.979 39.979 38.099 1.881 RESID 38 (Y): H 7.949 7.949 8.631 -0.682 RESID 39 (K): N 115.539 115.539 117.739 -2.200 RESID 39 (K): HA 3.648 3.648 3.494 0.154 RESID 39 (K): C 179.543 179.543 179.292 0.251 RESID 39 (K): CA 60.647 60.647 59.705 0.942 RESID 39 (K): CB 32.223 32.223 32.039 0.184 RESID 39 (K): H 8.287 8.287 8.503 -0.216 RESID 40 (Q): N 118.265 118.265 118.539 -0.274 RESID 40 (Q): HA 4.011 4.011 3.999 0.012 RESID 40 (Q): C 178.263 178.263 178.077 0.186 RESID 40 (Q): CA 58.753 58.753 58.702 0.051 RESID 40 (Q): CB 28.576 28.576 28.758 -0.182 RESID 40 (Q): H 7.605 7.605 7.715 -0.110 RESID 41 (V): N 118.627 118.627 119.075 -0.448 RESID 41 (V): HA 3.762 3.762 3.645 0.117 RESID 41 (V): C 178.092 178.092 177.678 0.414 RESID 41 (V): CA 65.709 65.709 65.612 0.097 RESID 41 (V): CB 32.642 32.642 31.821 0.821 RESID 41 (V): H 8.470 8.470 8.079 0.391 RESID 42 (K): N 115.117 115.117 116.276 -1.159 RESID 42 (K): HA 4.250 4.250 4.388 -0.138 RESID 42 (K): C 176.102 176.102 175.763 0.339 RESID 42 (K): CA 53.901 53.901 54.800 -0.899 RESID 42 (K): CB 31.165 31.165 32.996 -1.831 RESID 42 (K): H 8.263 8.263 7.486 0.777 RESID 43 (Q): N 116.108 116.108 116.961 -0.853 RESID 43 (Q): HA 3.968 3.968 3.956 0.012 RESID 43 (Q): C 175.125 175.125 175.265 -0.140 RESID 43 (Q): CA 56.555 56.555 56.609 -0.054 RESID 43 (Q): CB 25.912 25.912 25.991 -0.079 RESID 43 (Q): H 7.717 7.717 7.945 -0.228 RESID 44 (V): N 110.285 110.285 112.918 -2.633 RESID 44 (V): HA 4.558 4.558 4.331 0.227 RESID 44 (V): C 175.431 175.431 174.432 0.999 RESID 44 (V): CA 59.240 59.240 59.798 -0.558 RESID 44 (V): CB 34.732 34.732 33.322 1.410 RESID 44 (V): H 6.817 6.817 7.666 -0.849 RESID 45 (A): N 123.422 123.422 120.522 2.900 RESID 45 (A): HA 4.355 4.355 4.570 -0.215 RESID 45 (A): C 177.543 177.543 176.836 0.707 RESID 45 (A): CA 52.821 52.821 52.779 0.042 RESID 45 (A): CB 19.812 19.812 20.032 -0.220 RESID 45 (A): H 8.571 8.571 8.237 0.334 RESID 46 (M): N 114.808 114.808 117.357 -2.549 RESID 46 (M): HA 4.724 4.724 4.858 -0.134 RESID 46 (M): C 173.698 173.698 174.904 -1.206 RESID 46 (M): CA 54.230 54.230 54.916 -0.686 RESID 46 (M): CB 34.793 34.793 34.082 0.711 RESID 46 (M): H 7.657 7.657 7.604 0.053 RESID 47 (V): N 120.757 120.757 122.743 -1.986 RESID 47 (V): HA 4.279 4.279 4.344 -0.065 RESID 47 (V): C 174.985 174.985 175.479 -0.494 RESID 47 (V): CA 61.036 61.036 61.345 -0.309 RESID 47 (V): CB 33.826 33.826 34.117 -0.291 RESID 47 (V): H 8.459 8.459 8.260 0.199 RESID 48 (D): N 126.251 126.251 126.560 -0.309 RESID 48 (D): HA 4.473 4.473 4.640 -0.167 RESID 48 (D): C 175.819 175.819 175.343 0.476 RESID 48 (D): CA 55.472 55.472 53.897 1.575 RESID 48 (D): CB 42.134 42.134 41.105 1.029 RESID 48 (D): H 8.929 8.929 8.741 0.188 RESID 49 (R): N 122.995 122.995 121.315 1.680 RESID 49 (R): HA 4.759 4.759 5.333 -0.574 RESID 49 (R): C 176.363 176.363 175.775 0.588 RESID 49 (R): CA 54.614 54.614 54.755 -0.141 RESID 49 (R): CB 34.470 34.470 34.919 -0.449 RESID 49 (R): H 8.534 8.534 7.950 0.584 RESID 50 (W): N 125.191 125.191 121.381 3.810 RESID 50 (W): HA 4.664 4.664 5.073 -0.409 RESID 50 (W): CA 55.595 55.595 55.415 0.180 RESID 50 (W): CB 29.113 29.113 29.395 -0.281 RESID 50 (W): H 9.111 9.111 8.389 0.722 RESID 51 (P): HA 4.345 4.345 4.257 0.088 RESID 51 (P): C 178.698 178.698 177.531 1.167 RESID 51 (P): CA 64.574 64.574 65.189 -0.615 RESID 51 (P): CB 32.163 32.163 32.114 0.049 RESID 52 (E): N 116.570 116.570 118.339 -1.769 RESID 52 (E): HA 3.970 3.970 4.193 -0.223 RESID 52 (E): C 178.031 178.031 177.972 0.059 RESID 52 (E): CA 60.758 60.758 58.900 1.859 RESID 52 (E): CB 29.614 29.614 29.405 0.209 RESID 52 (E): H 9.951 9.951 8.938 1.013 RESID 53 (T): N 103.788 103.788 107.205 -3.417 RESID 53 (T): HA 4.135 4.135 4.288 -0.153 RESID 53 (T): C 175.731 175.731 175.283 0.448 RESID 53 (T): CA 60.427 60.427 62.358 -1.931 RESID 53 (T): CB 70.762 70.762 71.486 -0.724 RESID 53 (T): H 7.120 7.120 7.682 -0.562 RESID 54 (G): N 109.195 109.195 111.346 -2.151 RESID 54 (G): C 174.593 174.593 173.662 0.931 RESID 54 (G): CA 45.748 45.748 44.992 0.756 RESID 54 (G): H 8.227 8.227 8.078 0.149 RESID 55 (Y): N 119.038 119.038 118.831 0.207 RESID 55 (Y): HA 5.705 5.705 4.622 1.083 RESID 55 (Y): C 177.556 177.556 176.574 0.982 RESID 55 (Y): CA 53.730 53.730 57.012 -3.282 RESID 55 (Y): CB 38.741 38.741 39.551 -0.810 RESID 55 (Y): H 7.353 7.353 7.367 -0.014 RESID 56 (V): N 120.089 120.089 121.557 -1.468 RESID 56 (V): HA 3.613 3.613 4.049 -0.436 RESID 56 (V): C 174.564 174.564 176.882 -2.318 RESID 56 (V): CA 64.767 64.767 64.609 0.158 RESID 56 (V): CB 32.767 32.767 31.714 1.053 RESID 56 (V): H 8.252 8.252 9.181 -0.929 RESID 57 (K): N 127.233 127.233 129.042 -1.809 RESID 57 (K): HA 4.448 4.448 4.783 -0.335 RESID 57 (K): C 175.256 175.256 176.275 -1.019 RESID 57 (K): CA 57.983 57.983 59.232 -1.249 RESID 57 (K): CB 35.250 35.250 33.874 1.376 RESID 57 (K): H 9.005 9.005 9.198 -0.193 RESID 58 (K): N 115.918 115.918 115.823 0.095 RESID 58 (K): HA 5.370 5.370 5.083 0.287 RESID 58 (K): C 174.030 174.030 175.389 -1.359 RESID 58 (K): CA 54.854 54.854 55.201 -0.347 RESID 58 (K): CB 35.823 35.823 36.075 -0.252 RESID 58 (K): H 6.921 6.921 7.775 -0.854 RESID 59 (L): N 121.666 121.666 121.512 0.154 RESID 59 (L): HA 4.649 4.649 4.664 -0.015 RESID 59 (L): C 174.451 174.451 175.057 -0.606 RESID 59 (L): CA 53.472 53.472 54.306 -0.834 RESID 59 (L): CB 46.939 46.939 46.987 -0.048 RESID 59 (L): H 8.793 8.793 9.028 -0.235 RESID 60 (Q): N 121.710 121.710 123.696 -1.986 RESID 60 (Q): HA 4.436 4.436 4.490 -0.054 RESID 60 (Q): C 176.636 176.636 175.482 1.154 RESID 60 (Q): CA 54.917 54.917 55.807 -0.890 RESID 60 (Q): CB 30.336 30.336 29.733 0.603 RESID 60 (Q): H 8.879 8.879 8.588 0.291 RESID 61 (R): N 126.172 126.172 123.985 2.187 RESID 61 (R): HA 4.543 4.543 4.217 0.326 RESID 61 (R): C 178.315 178.315 177.795 0.520 RESID 61 (R): CA 57.573 57.573 55.204 2.369 RESID 61 (R): CB 31.901 31.901 30.879 1.022 RESID 61 (R): H 9.387 9.387 8.672 0.715 RESID 62 (R): N 123.754 123.754 120.057 3.697 RESID 62 (R): HA 3.868 3.868 4.181 -0.313 RESID 62 (R): C 176.508 176.508 176.309 0.199 RESID 62 (R): CA 59.863 59.863 57.635 2.228 RESID 62 (R): CB 29.464 29.464 29.567 -0.102 RESID 62 (R): H 9.385 9.385 8.351 1.034 RESID 63 (D): N 116.155 116.155 117.563 -1.408 RESID 63 (D): HA 4.431 4.431 4.664 -0.233 RESID 63 (D): C 176.163 176.163 175.344 0.819 RESID 63 (D): CA 53.186 53.186 53.701 -0.515 RESID 63 (D): CB 39.756 39.756 40.174 -0.418 RESID 63 (D): H 7.505 7.505 7.997 -0.492 RESID 64 (N): N 110.183 110.183 113.925 -3.742 RESID 64 (N): HA 4.087 4.087 4.224 -0.137 RESID 64 (N): C 175.432 175.432 173.531 1.901 RESID 64 (N): CA 55.430 55.430 54.197 1.233 RESID 64 (N): CB 36.034 36.034 36.224 -0.190 RESID 64 (N): H 7.791 7.791 8.130 -0.339 RESID 65 (T): N 112.736 112.736 110.265 2.471 RESID 65 (T): HA 4.414 4.414 4.460 -0.046 RESID 65 (T): C 173.653 173.653 173.752 -0.099 RESID 65 (T): CA 62.342 62.342 60.324 2.018 RESID 65 (T): CB 70.946 70.946 70.810 0.136 RESID 65 (T): H 7.921 7.921 7.169 0.752 RESID 66 (F): N 118.850 118.850 125.119 -6.269 RESID 66 (F): HA 5.144 5.144 4.367 0.777 RESID 66 (F): C 174.762 174.762 174.949 -0.187 RESID 66 (F): CA 58.479 58.479 59.005 -0.526 RESID 66 (F): CB 42.263 42.263 39.314 2.949 RESID 66 (F): H 8.926 8.926 8.811 0.115 RESID 67 (F): N 124.259 124.259 126.832 -2.573 RESID 67 (F): HA 4.664 4.664 4.723 -0.059 RESID 67 (F): C 173.553 173.553 173.185 0.368 RESID 67 (F): CA 55.904 55.904 56.191 -0.287 RESID 67 (F): CB 42.337 42.337 42.212 0.125 RESID 67 (F): H 9.142 9.142 8.746 0.396 RESID 68 (Y): N 122.881 122.881 126.718 -3.837 RESID 68 (Y): HA 4.871 4.871 4.468 0.403 RESID 68 (Y): C 174.835 174.835 175.085 -0.250 RESID 68 (Y): CA 57.393 57.393 58.437 -1.044 RESID 68 (Y): CB 40.189 40.189 38.588 1.601 RESID 68 (Y): H 8.064 8.064 8.096 -0.032 RESID 69 (Y): N 118.675 118.675 123.774 -5.099 RESID 69 (Y): HA 5.025 5.025 4.700 0.325 RESID 69 (Y): C 177.181 177.181 175.137 2.044 RESID 69 (Y): CA 56.912 56.912 57.197 -0.284 RESID 69 (Y): CB 43.423 43.423 41.532 1.891 RESID 69 (Y): H 8.384 8.384 8.875 -0.491 RESID 70 (N): N 122.917 122.917 118.232 4.685 RESID 70 (N): HA 4.795 4.795 4.887 -0.092 RESID 70 (N): C 175.433 175.433 175.751 -0.318 RESID 70 (N): CA 53.359 53.359 52.086 1.273 RESID 70 (N): CB 39.377 39.377 40.201 -0.824 RESID 70 (N): H 9.832 9.832 8.659 1.173 RESID 71 (K): N 123.116 123.116 121.601 1.515 RESID 71 (K): HA 2.239 2.239 4.297 -2.058 RESID 71 (K): C 175.495 175.495 177.758 -2.263 RESID 71 (K): CA 58.421 58.421 58.454 -0.033 RESID 71 (K): CB 32.077 32.077 32.097 -0.020 RESID 71 (K): H 8.047 8.047 8.633 -0.586 RESID 72 (E): N 113.242 113.242 121.104 -7.862 RESID 72 (E): HA 4.378 4.378 4.320 0.058 RESID 72 (E): C 175.018 175.018 175.713 -0.695 RESID 72 (E): CA 54.807 54.807 55.774 -0.967 RESID 72 (E): CB 30.432 30.432 28.207 2.224 RESID 72 (E): H 7.335 7.335 8.345 -1.010 RESID 73 (R): N 118.120 118.120 120.217 -2.097 RESID 73 (R): HA 3.354 3.354 3.950 -0.596 RESID 73 (R): C 175.859 175.859 176.213 -0.354 RESID 73 (R): CA 57.674 57.674 57.446 0.228 RESID 73 (R): CB 31.134 31.134 30.345 0.789 RESID 73 (R): H 8.174 8.174 8.187 -0.013 RESID 74 (E): N 127.360 127.360 122.522 4.838 RESID 74 (E): HA 4.493 4.493 4.255 0.238 RESID 74 (E): C 176.415 176.415 175.095 1.320 RESID 74 (E): CA 57.061 57.061 55.477 1.584 RESID 74 (E): CB 33.462 33.462 29.852 3.610 RESID 74 (E): H 10.788 10.788 8.426 2.362 RESID 75 (C): N 123.441 123.441 119.604 3.837 RESID 75 (C): HA 3.476 3.476 4.255 -0.779 RESID 75 (C): C 174.198 174.198 173.872 0.326 RESID 75 (C): CA 59.022 59.022 57.814 1.208 RESID 75 (C): CB 26.222 26.222 29.038 -2.816 RESID 75 (C): H 9.198 9.198 7.365 1.833 RESID 76 (E): N 131.177 131.177 123.855 7.322 RESID 76 (E): HA 3.995 3.995 4.434 -0.439 RESID 76 (E): C 177.122 177.122 175.952 1.170 RESID 76 (E): CA 56.816 56.816 55.048 1.768 RESID 76 (E): CB 30.668 30.668 32.853 -2.185 RESID 76 (E): H 8.452 8.452 8.310 0.142 RESID 77 (D): N 123.154 123.154 121.905 1.249 RESID 77 (D): HA 4.336 4.336 4.382 -0.046 RESID 77 (D): C 179.545 179.545 177.848 1.697 RESID 77 (D): CA 58.610 58.610 57.459 1.151 RESID 77 (D): CB 39.949 39.949 40.584 -0.635 RESID 77 (D): H 9.067 9.067 8.742 0.325 RESID 78 (K): N 116.055 116.055 119.213 -3.158 RESID 78 (K): HA 4.298 4.298 3.984 0.314 RESID 78 (K): C 176.146 176.146 179.026 -2.880 RESID 78 (K): CA 58.484 58.484 59.296 -0.812 RESID 78 (K): CB 31.840 31.840 32.266 -0.426 RESID 78 (K): H 8.664 8.664 8.084 0.580 RESID 79 (E): N 117.481 117.481 119.455 -1.974 RESID 79 (E): HA 4.447 4.447 4.174 0.273 RESID 79 (E): C 177.666 177.666 178.979 -1.313 RESID 79 (E): CA 55.605 55.605 58.943 -3.338 RESID 79 (E): CB 30.988 30.988 29.571 1.417 RESID 79 (E): H 7.735 7.735 8.308 -0.573 RESID 80 (V): N 121.192 121.192 120.051 1.141 RESID 80 (V): HA 3.243 3.243 3.635 -0.392 RESID 80 (V): C 176.731 176.731 178.224 -1.493 RESID 80 (V): CA 66.875 66.875 67.257 -0.382 RESID 80 (V): CB 32.173 32.173 31.877 0.296 RESID 80 (V): H 7.274 7.274 7.697 -0.423 RESID 81 (H): N 112.861 112.861 116.028 -3.167 RESID 81 (H): HA 4.648 4.648 4.401 0.247 RESID 81 (H): C 175.330 175.330 176.729 -1.399 RESID 81 (H): CA 57.747 57.747 59.288 -1.541 RESID 81 (H): CB 29.180 29.180 29.953 -0.773 RESID 81 (H): H 8.157 8.157 7.931 0.226 RESID 82 (K): N 117.850 117.850 117.989 -0.139 RESID 82 (K): HA 4.011 4.011 4.323 -0.312 RESID 82 (K): C 177.430 177.430 176.708 0.722 RESID 82 (K): CA 56.591 56.591 57.424 -0.833 RESID 82 (K): CB 33.083 33.083 32.681 0.402 RESID 82 (K): H 7.264 7.264 7.676 -0.412 RESID 83 (V): N 123.619 123.619 121.081 2.538 RESID 83 (V): HA 3.880 3.880 4.111 -0.231 RESID 83 (V): C 175.239 175.239 175.420 -0.181 RESID 83 (V): CA 63.812 63.812 62.684 1.128 RESID 83 (V): CB 31.548 31.548 32.580 -1.032 RESID 83 (V): H 8.126 8.126 8.125 0.001 RESID 84 (K): N 128.994 128.994 125.680 3.314 RESID 84 (K): HA 4.453 4.453 4.609 -0.156 RESID 84 (K): C 174.399 174.399 175.536 -1.137 RESID 84 (K): CA 55.817 55.817 55.034 0.783 RESID 84 (K): CB 34.106 34.106 35.299 -1.193 RESID 84 (K): H 9.031 9.031 8.055 0.976 RESID 85 (V): N 120.723 120.723 121.194 -0.471 RESID 85 (V): HA 4.030 4.030 4.454 -0.424 RESID 85 (V): C 175.482 175.482 174.231 1.251 RESID 85 (V): CA 61.642 61.642 60.854 0.788 RESID 85 (V): CB 32.488 32.488 34.678 -2.190 RESID 85 (V): H 8.299 8.299 9.152 -0.853 RESID 86 (Y): N 126.214 126.214 129.959 -3.745 RESID 86 (Y): HA 4.726 4.726 4.825 -0.099 RESID 86 (Y): C 175.214 175.214 174.645 0.569 RESID 86 (Y): CA 58.540 58.540 56.780 1.760 RESID 86 (Y): CB 41.052 41.052 39.488 1.564 RESID 86 (Y): H 8.077 8.077 8.653 -0.576 RESID 87 (V): N 123.680 123.680 120.653 3.027 RESID 87 (V): HA 4.196 4.196 4.028 0.168 RESID 87 (V): C 174.322 174.322 174.604 -0.282 RESID 87 (V): CA 61.901 61.901 59.496 2.405 RESID 87 (V): CB 33.779 33.779 34.212 -0.432 RESID 87 (V): H 8.133 8.133 8.908 -0.775 N HA C CA CB H RESID 0 (M): -5.760 0.017 1.268 -0.831 -1.409 0.135 RESID 1 (M): -2.360 -0.243 -0.114 0.368 -1.097 0.066 RESID 2 (A): -1.926 -0.044 0.253 0.824 -0.236 0.020 RESID 3 (T): 2.226 0.182 -0.403 -1.685 0.640 -0.072 RESID 4 (S): 0.564 -0.182 0.534 1.485 1.040 0.289 RESID 5 (D): 1.268 -0.232 0.640 1.190 1.053 0.422 RESID 6 (V): 0.123 -0.026 -0.614 0.385 -0.296 -0.218 RESID 7 (K): -3.928 ----- ----- -0.879 1.866 -0.009 RESID 8 (P): ----- -0.552 -0.065 0.626 -0.646 ----- RESID 9 (K): 0.992 0.018 0.309 -0.553 0.389 0.748 RESID 10 (S): -0.588 -0.213 -0.476 -0.303 -2.311 -0.512 RESID 11 (I): -0.996 -0.262 -0.410 1.077 1.189 -0.451 RESID 12 (S): -0.669 -0.145 -0.062 -0.476 -0.547 -0.419 RESID 13 (R): -1.371 0.439 0.725 0.445 0.126 -0.189 RESID 14 (A): -2.041 0.011 0.287 0.077 -0.031 0.540 RESID 15 (K): -4.210 0.101 -0.037 -0.284 1.798 -0.069 RESID 16 (K): -2.360 0.094 0.292 -0.110 0.973 -0.271 RESID 17 (W): -0.362 -0.693 -0.482 2.576 -0.754 0.747 RESID 18 (S): 1.171 -0.026 -2.199 0.532 -0.218 -0.988 RESID 19 (E): -0.964 -0.319 -0.231 1.428 -0.546 0.626 RESID 20 (E): -1.814 0.155 0.895 0.517 0.472 0.362 RESID 21 (I): 1.939 0.021 -1.214 -1.399 -0.401 -0.007 RESID 22 (E): 0.690 0.005 -0.452 -1.221 -1.040 -0.453 RESID 23 (N): -3.169 0.154 -0.281 0.032 0.529 -0.463 RESID 24 (L): 0.707 0.407 -0.680 1.310 1.464 0.646 RESID 25 (Y): -0.825 -0.069 -0.573 -0.014 -0.682 0.412 RESID 26 (R): 0.192 -0.277 0.764 0.620 -1.186 -0.278 RESID 27 (F): -0.140 -0.301 0.524 2.740 -0.492 -0.614 RESID 28 (Q): 1.497 0.695 3.639 0.183 -1.873 0.347 RESID 29 (Q): 5.096 0.085 -1.084 0.354 1.058 0.661 RESID 30 (A): -0.079 0.276 -1.499 -0.836 0.341 -0.632 RESID 31 (G): 0.059 ----- -0.292 0.774 ----- -0.185 RESID 32 (Y): 1.506 0.069 -1.366 1.129 2.457 0.638 RESID 33 (R): -0.536 -0.293 -0.088 3.019 0.944 0.812 RESID 34 (D): -10.576 -0.728 -1.381 -1.035 -3.097 -1.046 RESID 35 (E): -2.246 -1.346 -1.254 -1.692 0.883 -0.718 RESID 36 (I): -1.977 -0.347 0.337 0.167 0.061 -1.477 RESID 37 (E): 0.632 -0.269 -0.367 0.440 0.673 0.332 RESID 38 (Y): -3.355 0.209 -0.744 3.476 1.881 -0.682 RESID 39 (K): -2.200 0.154 0.251 0.942 0.184 -0.216 RESID 40 (Q): -0.274 0.012 0.186 0.051 -0.182 -0.110 RESID 41 (V): -0.448 0.117 0.414 0.097 0.821 0.391 RESID 42 (K): -1.159 -0.138 0.339 -0.899 -1.831 0.777 RESID 43 (Q): -0.853 0.012 -0.140 -0.054 -0.079 -0.228 RESID 44 (V): -2.633 0.227 0.999 -0.558 1.410 -0.849 RESID 45 (A): 2.900 -0.215 0.707 0.042 -0.220 0.334 RESID 46 (M): -2.549 -0.134 -1.206 -0.686 0.711 0.053 RESID 47 (V): -1.986 -0.065 -0.494 -0.309 -0.291 0.199 RESID 48 (D): -0.309 -0.167 0.476 1.575 1.029 0.188 RESID 49 (R): 1.680 -0.574 0.588 -0.141 -0.449 0.584 RESID 50 (W): 3.810 -0.409 ----- 0.180 -0.281 0.722 RESID 51 (P): ----- 0.088 1.167 -0.615 0.049 ----- RESID 52 (E): -1.769 -0.223 0.059 1.859 0.209 1.013 RESID 53 (T): -3.417 -0.153 0.448 -1.931 -0.724 -0.562 RESID 54 (G): -2.151 ----- 0.931 0.756 ----- 0.149 RESID 55 (Y): 0.207 1.083 0.982 -3.282 -0.810 -0.014 RESID 56 (V): -1.468 -0.436 -2.318 0.158 1.053 -0.929 RESID 57 (K): -1.809 -0.335 -1.019 -1.249 1.376 -0.193 RESID 58 (K): 0.095 0.287 -1.359 -0.347 -0.252 -0.854 RESID 59 (L): 0.154 -0.015 -0.606 -0.834 -0.048 -0.235 RESID 60 (Q): -1.986 -0.054 1.154 -0.890 0.603 0.291 RESID 61 (R): 2.187 0.326 0.520 2.369 1.022 0.715 RESID 62 (R): 3.697 -0.313 0.199 2.228 -0.102 1.034 RESID 63 (D): -1.408 -0.233 0.819 -0.515 -0.418 -0.492 RESID 64 (N): -3.742 -0.137 1.901 1.233 -0.190 -0.339 RESID 65 (T): 2.471 -0.046 -0.099 2.018 0.136 0.752 RESID 66 (F): -6.269 0.777 -0.187 -0.526 2.949 0.115 RESID 67 (F): -2.573 -0.059 0.368 -0.287 0.125 0.396 RESID 68 (Y): -3.837 0.403 -0.250 -1.044 1.601 -0.032 RESID 69 (Y): -5.099 0.325 2.044 -0.284 1.891 -0.491 RESID 70 (N): 4.685 -0.092 -0.318 1.273 -0.824 1.173 RESID 71 (K): 1.515 -2.058 -2.263 -0.033 -0.020 -0.586 RESID 72 (E): -7.862 0.058 -0.695 -0.967 2.224 -1.010 RESID 73 (R): -2.097 -0.596 -0.354 0.228 0.789 -0.013 RESID 74 (E): 4.838 0.238 1.320 1.584 3.610 2.362 RESID 75 (C): 3.837 -0.779 0.326 1.208 -2.816 1.833 RESID 76 (E): 7.322 -0.439 1.170 1.768 -2.185 0.142 RESID 77 (D): 1.249 -0.046 1.697 1.151 -0.635 0.325 RESID 78 (K): -3.158 0.314 -2.880 -0.812 -0.426 0.580 RESID 79 (E): -1.974 0.273 -1.313 -3.338 1.417 -0.573 RESID 80 (V): 1.141 -0.392 -1.493 -0.382 0.296 -0.423 RESID 81 (H): -3.167 0.247 -1.399 -1.541 -0.773 0.226 RESID 82 (K): -0.139 -0.312 0.722 -0.833 0.402 -0.412 RESID 83 (V): 2.538 -0.231 -0.181 1.128 -1.032 0.001 RESID 84 (K): 3.314 -0.156 -1.137 0.783 -1.193 0.976 RESID 85 (V): -0.471 -0.424 1.251 0.788 -2.190 -0.853 RESID 86 (Y): -3.745 -0.099 0.569 1.760 1.564 -0.576 RESID 87 (V): 3.027 0.168 -0.282 2.405 -0.432 -0.775 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 86 Average Difference: 0.622 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 90 Average Difference: 0.084 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 86 Average Difference: 0.050 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 89 Average Difference: -0.205 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 87 Average Difference: -0.140 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 86 Average Difference: -0.030 +/- 0.651 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.495 -0.365 RESID -1 (H): CA 54.849 54.849 57.731 -2.882 RESID -1 (H): CB 31.673 31.673 30.103 1.570 RESID 0 (M): N 120.413 120.413 117.029 3.384 RESID 0 (M): HA 4.350 4.350 4.629 -0.279 RESID 0 (M): C 175.829 175.829 174.804 1.025 RESID 0 (M): CA 55.134 55.134 54.585 0.549 RESID 0 (M): CB 32.391 32.391 34.375 -1.984 RESID 0 (M): H 8.332 8.332 7.788 0.544 RESID 1 (M): N 121.120 121.120 120.499 0.621 RESID 1 (M): HA 4.443 4.443 4.658 -0.215 RESID 1 (M): C 175.772 175.772 175.459 0.313 RESID 1 (M): CA 55.446 55.446 54.797 0.649 RESID 1 (M): CB 32.774 32.774 33.836 -1.062 RESID 1 (M): H 8.287 8.287 8.212 0.075 RESID 2 (A): N 125.673 125.673 127.641 -1.968 RESID 2 (A): HA 4.367 4.367 4.357 0.010 RESID 2 (A): C 177.821 177.821 177.847 -0.026 RESID 2 (A): CA 52.568 52.568 52.579 -0.011 RESID 2 (A): CB 19.237 19.237 19.094 0.143 RESID 2 (A): H 8.373 8.373 8.327 0.046 RESID 3 (T): N 113.038 113.038 113.548 -0.510 RESID 3 (T): HA 4.354 4.354 4.394 -0.040 RESID 3 (T): C 174.577 174.577 175.103 -0.526 RESID 3 (T): CA 61.679 61.679 63.078 -1.399 RESID 3 (T): CB 69.864 69.864 69.089 0.775 RESID 3 (T): H 8.099 8.099 8.659 -0.560 RESID 4 (S): N 117.235 117.235 114.789 2.446 RESID 4 (S): HA 4.440 4.440 4.661 -0.221 RESID 4 (S): C 173.887 173.887 172.399 1.488 RESID 4 (S): CA 58.314 58.314 57.557 0.757 RESID 4 (S): CB 63.951 63.951 64.431 -0.480 RESID 4 (S): H 8.238 8.238 7.597 0.641 RESID 5 (D): N 122.543 122.543 124.042 -1.499 RESID 5 (D): HA 4.583 4.583 4.932 -0.349 RESID 5 (D): C 175.690 175.690 175.529 0.161 RESID 5 (D): CA 54.146 54.146 53.582 0.564 RESID 5 (D): CB 41.166 41.166 42.439 -1.273 RESID 5 (D): H 8.321 8.321 8.400 -0.079 RESID 6 (V): N 121.235 121.235 123.579 -2.344 RESID 6 (V): HA 4.098 4.098 4.129 -0.031 RESID 6 (V): C 175.211 175.211 175.463 -0.252 RESID 6 (V): CA 62.322 62.322 62.499 -0.177 RESID 6 (V): CB 32.581 32.581 31.634 0.947 RESID 6 (V): H 7.942 7.942 8.490 -0.548 RESID 7 (K): N 125.356 125.356 129.281 -3.925 RESID 7 (K): CA 53.311 53.311 54.093 -0.782 RESID 7 (K): CB 33.494 33.494 32.864 0.631 RESID 7 (K): H 8.383 8.383 8.389 -0.006 RESID 8 (P): HA 3.959 3.959 4.644 -0.684 RESID 8 (P): C 176.346 176.346 176.661 -0.315 RESID 8 (P): CA 62.993 62.993 62.650 0.343 RESID 8 (P): CB 32.003 32.003 32.704 -0.701 RESID 9 (K): N 122.609 122.609 121.990 0.619 RESID 9 (K): HA 4.287 4.287 4.241 0.046 RESID 9 (K): C 177.164 177.164 176.392 0.772 RESID 9 (K): CA 57.222 57.222 57.121 0.101 RESID 9 (K): CB 33.962 33.962 33.605 0.357 RESID 9 (K): H 9.393 9.393 8.540 0.853 RESID 10 (S): N 111.655 111.655 112.407 -0.752 RESID 10 (S): HA 4.563 4.563 4.727 -0.164 RESID 10 (S): C 171.697 171.697 172.116 -0.419 RESID 10 (S): CA 57.614 57.614 58.069 -0.455 RESID 10 (S): CB 64.687 64.687 66.482 -1.795 RESID 10 (S): H 7.846 7.846 7.917 -0.071 RESID 11 (I): N 121.054 121.054 120.349 0.705 RESID 11 (I): HA 4.531 4.531 4.729 -0.198 RESID 11 (I): C 175.460 175.460 175.558 -0.098 RESID 11 (I): CA 60.794 60.794 60.742 0.052 RESID 11 (I): CB 41.105 41.105 40.776 0.329 RESID 11 (I): H 8.128 8.128 8.444 -0.316 RESID 12 (S): N 122.340 122.340 122.044 0.296 RESID 12 (S): HA 4.757 4.757 4.928 -0.172 RESID 12 (S): C 172.771 172.771 172.901 -0.130 RESID 12 (S): CA 56.498 56.498 56.822 -0.324 RESID 12 (S): CB 65.418 65.418 66.508 -1.090 RESID 12 (S): H 8.782 8.782 9.264 -0.482 RESID 13 (R): N 119.603 119.603 119.740 -0.137 RESID 13 (R): HA 4.876 4.876 4.670 0.206 RESID 13 (R): C 176.720 176.720 175.424 1.296 RESID 13 (R): CA 54.308 54.308 54.939 -0.631 RESID 13 (R): CB 31.754 31.754 32.125 -0.371 RESID 13 (R): H 8.374 8.374 8.629 -0.255 RESID 14 (A): N 127.004 127.004 127.953 -0.949 RESID 14 (A): HA 4.110 4.110 4.295 -0.185 RESID 14 (A): C 176.523 176.523 176.880 -0.357 RESID 14 (A): CA 52.542 52.542 52.162 0.380 RESID 14 (A): CB 20.087 20.087 19.866 0.221 RESID 14 (A): H 8.725 8.725 8.582 0.143 RESID 15 (K): N 117.157 117.157 120.126 -2.969 RESID 15 (K): HA 4.372 4.372 4.390 -0.018 RESID 15 (K): C 176.383 176.383 177.067 -0.684 RESID 15 (K): CA 56.626 56.626 57.241 -0.615 RESID 15 (K): CB 34.610 34.610 33.275 1.335 RESID 15 (K): H 8.518 8.518 8.481 0.037 RESID 16 (K): N 116.265 116.265 117.488 -1.223 RESID 16 (K): HA 4.575 4.575 4.433 0.142 RESID 16 (K): C 174.584 174.584 174.964 -0.380 RESID 16 (K): CA 54.694 54.694 54.401 0.293 RESID 16 (K): CB 35.604 35.604 34.767 0.837 RESID 16 (K): H 7.429 7.429 7.447 -0.018 RESID 17 (W): N 123.638 123.638 121.546 2.092 RESID 17 (W): HA 3.785 3.785 4.694 -0.909 RESID 17 (W): C 174.781 174.781 174.901 -0.120 RESID 17 (W): CA 61.877 61.877 57.786 4.091 RESID 17 (W): CB 28.921 28.921 30.028 -1.107 RESID 17 (W): H 9.412 9.412 8.557 0.855 RESID 18 (S): N 119.926 119.926 120.323 -0.397 RESID 18 (S): HA 3.831 3.831 3.796 0.035 RESID 18 (S): C 172.100 172.100 173.671 -1.571 RESID 18 (S): CA 56.830 56.830 56.565 0.265 RESID 18 (S): CB 66.241 66.241 66.635 -0.394 RESID 18 (S): H 6.081 6.081 7.708 -1.627 RESID 19 (E): N 120.673 120.673 123.524 -2.851 RESID 19 (E): HA 3.647 3.647 4.072 -0.425 RESID 19 (E): C 177.682 177.682 178.156 -0.474 RESID 19 (E): CA 60.579 60.579 59.994 0.585 RESID 19 (E): CB 28.623 28.623 29.735 -1.113 RESID 19 (E): H 9.355 9.355 8.694 0.661 RESID 20 (E): N 117.979 117.979 118.176 -0.197 RESID 20 (E): HA 4.224 4.224 4.117 0.107 RESID 20 (E): C 179.454 179.454 178.796 0.658 RESID 20 (E): CA 59.251 59.251 59.268 -0.017 RESID 20 (E): CB 29.715 29.715 29.080 0.635 RESID 20 (E): H 7.946 7.946 8.641 -0.695 RESID 21 (I): N 121.560 121.560 120.264 1.296 RESID 21 (I): HA 3.777 3.777 3.834 -0.057 RESID 21 (I): C 176.700 176.700 177.801 -1.101 RESID 21 (I): CA 61.978 61.978 63.087 -1.109 RESID 21 (I): CB 36.094 36.094 36.579 -0.485 RESID 21 (I): H 7.122 7.122 7.866 -0.744 RESID 22 (E): N 121.372 121.372 120.879 0.493 RESID 22 (E): HA 3.999 3.999 3.935 0.064 RESID 22 (E): C 178.416 178.416 178.634 -0.218 RESID 22 (E): CA 59.018 59.018 60.301 -1.283 RESID 22 (E): CB 28.152 28.152 29.232 -1.080 RESID 22 (E): H 8.017 8.017 8.239 -0.222 RESID 23 (N): N 114.717 114.717 118.024 -3.307 RESID 23 (N): HA 4.737 4.737 4.627 0.110 RESID 23 (N): C 177.565 177.565 177.983 -0.418 RESID 23 (N): CA 56.364 56.364 56.529 -0.165 RESID 23 (N): CB 38.806 38.806 38.461 0.345 RESID 23 (N): H 7.352 7.352 7.871 -0.519 RESID 24 (L): N 122.083 122.083 120.949 1.134 RESID 24 (L): HA 4.403 4.403 4.054 0.349 RESID 24 (L): C 178.487 178.487 179.110 -0.623 RESID 24 (L): CA 59.497 59.497 58.136 1.361 RESID 24 (L): CB 42.235 42.235 40.861 1.374 RESID 24 (L): H 8.232 8.232 7.651 0.581 RESID 25 (Y): N 118.898 118.898 119.850 -0.952 RESID 25 (Y): HA 4.075 4.075 4.116 -0.041 RESID 25 (Y): C 177.164 177.164 177.779 -0.615 RESID 25 (Y): CA 61.541 61.541 61.533 0.008 RESID 25 (Y): CB 37.534 37.534 38.230 -0.696 RESID 25 (Y): H 9.056 9.056 8.657 0.399 RESID 26 (R): N 119.000 119.000 118.645 0.355 RESID 26 (R): HA 3.358 3.358 3.478 -0.120 RESID 26 (R): C 179.709 179.709 178.758 0.951 RESID 26 (R): CA 60.269 60.269 59.556 0.713 RESID 26 (R): CB 28.594 28.594 29.622 -1.028 RESID 26 (R): H 7.672 7.672 7.889 -0.217 RESID 27 (F): N 119.640 119.640 119.471 0.169 RESID 27 (F): HA 3.870 3.870 4.090 -0.220 RESID 27 (F): C 178.542 178.542 177.967 0.575 RESID 27 (F): CA 64.432 64.432 62.432 2.000 RESID 27 (F): CB 37.960 37.960 38.683 -0.723 RESID 27 (F): H 8.497 8.497 8.650 -0.153 RESID 28 (Q): N 120.400 120.400 118.985 1.415 RESID 28 (Q): HA 4.725 4.725 4.083 0.642 RESID 28 (Q): C 182.258 182.258 178.470 3.788 RESID 28 (Q): CA 58.963 58.963 58.678 0.284 RESID 28 (Q): CB 26.761 26.761 28.587 -1.827 RESID 28 (Q): H 8.995 8.995 8.555 0.440 RESID 29 (Q): N 122.649 122.649 117.132 5.517 RESID 29 (Q): HA 3.956 3.956 3.897 0.059 RESID 29 (Q): C 177.046 177.046 177.547 -0.501 RESID 29 (Q): CA 58.229 58.229 57.901 0.328 RESID 29 (Q): CB 29.211 29.211 28.022 1.189 RESID 29 (Q): H 8.728 8.728 7.822 0.906 RESID 30 (A): N 117.672 117.672 117.359 0.313 RESID 30 (A): HA 4.129 4.129 3.971 0.158 RESID 30 (A): C 175.371 175.371 176.754 -1.383 RESID 30 (A): CA 52.212 52.212 52.598 -0.386 RESID 30 (A): CB 19.196 19.196 18.895 0.301 RESID 30 (A): H 7.120 7.120 7.126 -0.006 RESID 31 (G): N 103.200 103.200 102.440 0.760 RESID 31 (G): C 173.625 173.625 173.436 0.189 RESID 31 (G): CA 45.308 45.308 44.654 0.654 RESID 31 (G): H 7.474 7.474 7.452 0.022 RESID 32 (Y): N 121.303 121.303 120.207 1.096 RESID 32 (Y): HA 4.937 4.937 4.951 -0.014 RESID 32 (Y): C 174.419 174.419 175.669 -1.250 RESID 32 (Y): CA 56.212 56.212 55.372 0.840 RESID 32 (Y): CB 42.414 42.414 40.474 1.940 RESID 32 (Y): H 8.403 8.403 7.943 0.460 RESID 33 (R): N 118.245 118.245 119.906 -1.661 RESID 33 (R): HA 3.951 3.951 4.043 -0.092 RESID 33 (R): C 175.618 175.618 174.832 0.786 RESID 33 (R): CA 60.574 60.574 57.242 3.332 RESID 33 (R): CB 31.985 31.985 30.455 1.530 RESID 33 (R): H 9.571 9.571 8.765 0.806 RESID 34 (D): N 105.630 105.630 113.892 -8.262 RESID 34 (D): HA 3.823 3.823 4.272 -0.449 RESID 34 (D): C 174.754 174.754 175.810 -1.056 RESID 34 (D): CA 52.265 52.265 52.376 -0.111 RESID 34 (D): CB 39.819 39.819 41.503 -1.684 RESID 34 (D): H 6.995 6.995 7.448 -0.453 RESID 35 (E): N 118.215 118.215 117.898 0.317 RESID 35 (E): HA 2.903 2.903 3.481 -0.578 RESID 35 (E): C 177.043 177.043 178.098 -1.055 RESID 35 (E): CA 58.601 58.601 59.145 -0.544 RESID 35 (E): CB 30.113 30.113 28.969 1.144 RESID 35 (E): H 7.818 7.818 8.325 -0.507 RESID 36 (I): N 118.404 118.404 120.570 -2.166 RESID 36 (I): HA 3.421 3.421 3.711 -0.290 RESID 36 (I): C 179.143 179.143 178.327 0.816 RESID 36 (I): CA 64.460 64.460 63.577 0.883 RESID 36 (I): CB 36.502 36.502 36.468 0.034 RESID 36 (I): H 6.833 6.833 7.618 -0.785 RESID 37 (E): N 120.573 120.573 120.006 0.567 RESID 37 (E): HA 4.006 4.006 3.958 0.048 RESID 37 (E): C 178.417 178.417 178.365 0.052 RESID 37 (E): CA 59.424 59.424 59.028 0.396 RESID 37 (E): CB 29.898 29.898 29.236 0.662 RESID 37 (E): H 8.463 8.463 8.099 0.364 RESID 38 (Y): N 117.942 117.942 120.758 -2.816 RESID 38 (Y): HA 3.483 3.483 3.091 0.392 RESID 38 (Y): C 176.772 176.772 177.381 -0.609 RESID 38 (Y): CA 62.767 62.767 60.630 2.137 RESID 38 (Y): CB 39.979 39.979 38.255 1.724 RESID 38 (Y): H 7.949 7.949 7.585 0.364 RESID 39 (K): N 115.539 115.539 117.795 -2.256 RESID 39 (K): HA 3.648 3.648 3.449 0.199 RESID 39 (K): C 179.543 179.543 178.831 0.712 RESID 39 (K): CA 60.647 60.647 59.748 0.899 RESID 39 (K): CB 32.223 32.223 31.881 0.342 RESID 39 (K): H 8.287 8.287 8.352 -0.065 RESID 40 (Q): N 118.265 118.265 118.834 -0.569 RESID 40 (Q): HA 4.011 4.011 3.971 0.040 RESID 40 (Q): C 178.263 178.263 177.960 0.303 RESID 40 (Q): CA 58.753 58.753 58.637 0.116 RESID 40 (Q): CB 28.576 28.576 28.563 0.013 RESID 40 (Q): H 7.605 7.605 7.438 0.167 RESID 41 (V): N 118.627 118.627 118.872 -0.245 RESID 41 (V): HA 3.762 3.762 3.726 0.036 RESID 41 (V): C 178.092 178.092 177.616 0.476 RESID 41 (V): CA 65.709 65.709 65.559 0.150 RESID 41 (V): CB 32.642 32.642 31.780 0.862 RESID 41 (V): H 8.470 8.470 7.486 0.984 RESID 42 (K): N 115.117 115.117 116.177 -1.060 RESID 42 (K): HA 4.250 4.250 4.385 -0.135 RESID 42 (K): C 176.102 176.102 175.625 0.477 RESID 42 (K): CA 53.901 53.901 54.481 -0.580 RESID 42 (K): CB 31.165 31.165 32.225 -1.060 RESID 42 (K): H 8.263 8.263 7.392 0.871 RESID 43 (Q): N 116.108 116.108 117.020 -0.912 RESID 43 (Q): HA 3.968 3.968 3.920 0.048 RESID 43 (Q): C 175.125 175.125 175.446 -0.321 RESID 43 (Q): CA 56.555 56.555 56.617 -0.062 RESID 43 (Q): CB 25.912 25.912 25.752 0.160 RESID 43 (Q): H 7.717 7.717 7.775 -0.058 RESID 44 (V): N 110.285 110.285 113.370 -3.085 RESID 44 (V): HA 4.558 4.558 4.370 0.188 RESID 44 (V): C 175.431 175.431 174.670 0.761 RESID 44 (V): CA 59.240 59.240 60.172 -0.932 RESID 44 (V): CB 34.732 34.732 33.047 1.685 RESID 44 (V): H 6.817 6.817 7.561 -0.744 RESID 45 (A): N 123.422 123.422 121.163 2.259 RESID 45 (A): HA 4.355 4.355 4.601 -0.246 RESID 45 (A): C 177.543 177.543 176.818 0.725 RESID 45 (A): CA 52.821 52.821 52.762 0.059 RESID 45 (A): CB 19.812 19.812 19.765 0.047 RESID 45 (A): H 8.571 8.571 8.156 0.415 RESID 46 (M): N 114.808 114.808 116.697 -1.889 RESID 46 (M): HA 4.724 4.724 4.726 -0.002 RESID 46 (M): C 173.698 173.698 174.341 -0.643 RESID 46 (M): CA 54.230 54.230 54.995 -0.764 RESID 46 (M): CB 34.793 34.793 34.746 0.047 RESID 46 (M): H 7.657 7.657 7.474 0.183 RESID 47 (V): N 120.757 120.757 121.521 -0.764 RESID 47 (V): HA 4.279 4.279 4.481 -0.202 RESID 47 (V): C 174.985 174.985 175.758 -0.773 RESID 47 (V): CA 61.036 61.036 61.361 -0.325 RESID 47 (V): CB 33.826 33.826 34.311 -0.485 RESID 47 (V): H 8.459 8.459 8.264 0.195 RESID 48 (D): N 126.251 126.251 124.800 1.451 RESID 48 (D): HA 4.473 4.473 4.707 -0.234 RESID 48 (D): C 175.819 175.819 175.648 0.171 RESID 48 (D): CA 55.472 55.472 55.180 0.292 RESID 48 (D): CB 42.134 42.134 41.707 0.427 RESID 48 (D): H 8.929 8.929 8.633 0.296 RESID 49 (R): N 122.995 122.995 120.096 2.899 RESID 49 (R): HA 4.759 4.759 5.379 -0.620 RESID 49 (R): C 176.363 176.363 175.446 0.917 RESID 49 (R): CA 54.614 54.614 54.779 -0.165 RESID 49 (R): CB 34.470 34.470 35.063 -0.593 RESID 49 (R): H 8.534 8.534 8.333 0.201 RESID 50 (W): N 125.191 125.191 123.310 1.881 RESID 50 (W): HA 4.664 4.664 4.963 -0.299 RESID 50 (W): CA 55.595 55.595 56.547 -0.952 RESID 50 (W): CB 29.113 29.113 29.052 0.061 RESID 50 (W): H 9.111 9.111 8.868 0.243 RESID 51 (P): HA 4.345 4.345 4.329 0.016 RESID 51 (P): C 178.698 178.698 177.535 1.163 RESID 51 (P): CA 64.574 64.574 63.221 1.353 RESID 51 (P): CB 32.163 32.163 32.523 -0.360 RESID 52 (E): N 116.570 116.570 118.403 -1.833 RESID 52 (E): HA 3.970 3.970 4.107 -0.137 RESID 52 (E): C 178.031 178.031 176.397 1.634 RESID 52 (E): CA 60.758 60.758 58.918 1.840 RESID 52 (E): CB 29.614 29.614 28.787 0.827 RESID 52 (E): H 9.951 9.951 9.089 0.862 RESID 53 (T): N 103.788 103.788 110.255 -6.467 RESID 53 (T): HA 4.135 4.135 4.334 -0.199 RESID 53 (T): C 175.731 175.731 175.584 0.147 RESID 53 (T): CA 60.427 60.427 62.074 -1.647 RESID 53 (T): CB 70.762 70.762 71.418 -0.656 RESID 53 (T): H 7.120 7.120 8.128 -1.008 RESID 54 (G): N 109.195 109.195 111.472 -2.277 RESID 54 (G): C 174.593 174.593 173.741 0.852 RESID 54 (G): CA 45.748 45.748 45.503 0.245 RESID 54 (G): H 8.227 8.227 8.374 -0.147 RESID 55 (Y): N 119.038 119.038 118.710 0.328 RESID 55 (Y): HA 5.705 5.705 4.466 1.239 RESID 55 (Y): C 177.556 177.556 176.785 0.771 RESID 55 (Y): CA 53.730 53.730 58.068 -4.338 RESID 55 (Y): CB 38.741 38.741 38.959 -0.218 RESID 55 (Y): H 7.353 7.353 7.378 -0.025 RESID 56 (V): N 120.089 120.089 120.277 -0.188 RESID 56 (V): HA 3.613 3.613 3.836 -0.223 RESID 56 (V): C 174.564 174.564 176.713 -2.149 RESID 56 (V): CA 64.767 64.767 65.178 -0.411 RESID 56 (V): CB 32.767 32.767 31.519 1.248 RESID 56 (V): H 8.252 8.252 8.958 -0.706 RESID 57 (K): N 127.233 127.233 127.687 -0.454 RESID 57 (K): HA 4.448 4.448 4.605 -0.157 RESID 57 (K): C 175.256 175.256 176.244 -0.988 RESID 57 (K): CA 57.983 57.983 58.998 -1.015 RESID 57 (K): CB 35.250 35.250 33.684 1.566 RESID 57 (K): H 9.005 9.005 8.836 0.169 RESID 58 (K): N 115.918 115.918 114.167 1.751 RESID 58 (K): HA 5.370 5.370 5.090 0.280 RESID 58 (K): C 174.030 174.030 174.802 -0.772 RESID 58 (K): CA 54.854 54.854 54.923 -0.069 RESID 58 (K): CB 35.823 35.823 35.921 -0.098 RESID 58 (K): H 6.921 6.921 7.683 -0.762 RESID 59 (L): N 121.666 121.666 122.008 -0.342 RESID 59 (L): HA 4.649 4.649 4.217 0.432 RESID 59 (L): C 174.451 174.451 174.954 -0.503 RESID 59 (L): CA 53.472 53.472 53.745 -0.273 RESID 59 (L): CB 46.939 46.939 45.744 1.195 RESID 59 (L): H 8.793 8.793 8.897 -0.104 RESID 60 (Q): N 121.710 121.710 124.317 -2.607 RESID 60 (Q): HA 4.436 4.436 4.349 0.087 RESID 60 (Q): C 176.636 176.636 175.651 0.985 RESID 60 (Q): CA 54.917 54.917 55.815 -0.898 RESID 60 (Q): CB 30.336 30.336 29.350 0.986 RESID 60 (Q): H 8.879 8.879 8.465 0.414 RESID 61 (R): N 126.172 126.172 124.946 1.226 RESID 61 (R): HA 4.543 4.543 4.434 0.109 RESID 61 (R): C 178.315 178.315 178.112 0.203 RESID 61 (R): CA 57.573 57.573 55.835 1.738 RESID 61 (R): CB 31.901 31.901 30.836 1.065 RESID 61 (R): H 9.387 9.387 8.931 0.456 RESID 62 (R): N 123.754 123.754 119.818 3.936 RESID 62 (R): HA 3.868 3.868 4.082 -0.214 RESID 62 (R): C 176.508 176.508 176.463 0.045 RESID 62 (R): CA 59.863 59.863 58.277 1.586 RESID 62 (R): CB 29.464 29.464 29.898 -0.434 RESID 62 (R): H 9.385 9.385 8.220 1.165 RESID 63 (D): N 116.155 116.155 117.657 -1.502 RESID 63 (D): HA 4.431 4.431 4.710 -0.279 RESID 63 (D): C 176.163 176.163 175.390 0.773 RESID 63 (D): CA 53.186 53.186 53.715 -0.529 RESID 63 (D): CB 39.756 39.756 39.933 -0.177 RESID 63 (D): H 7.505 7.505 8.093 -0.588 RESID 64 (N): N 110.183 110.183 114.295 -4.112 RESID 64 (N): HA 4.087 4.087 4.401 -0.314 RESID 64 (N): C 175.432 175.432 173.821 1.611 RESID 64 (N): CA 55.430 55.430 54.635 0.795 RESID 64 (N): CB 36.034 36.034 36.514 -0.480 RESID 64 (N): H 7.791 7.791 8.230 -0.439 RESID 65 (T): N 112.736 112.736 110.106 2.630 RESID 65 (T): HA 4.414 4.414 4.731 -0.317 RESID 65 (T): C 173.653 173.653 174.034 -0.381 RESID 65 (T): CA 62.342 62.342 60.628 1.714 RESID 65 (T): CB 70.946 70.946 71.019 -0.073 RESID 65 (T): H 7.921 7.921 7.314 0.607 RESID 66 (F): N 118.850 118.850 125.571 -6.721 RESID 66 (F): HA 5.144 5.144 4.590 0.554 RESID 66 (F): C 174.762 174.762 175.039 -0.277 RESID 66 (F): CA 58.479 58.479 58.477 0.002 RESID 66 (F): CB 42.263 42.263 39.313 2.950 RESID 66 (F): H 8.926 8.926 9.157 -0.231 RESID 67 (F): N 124.259 124.259 127.234 -2.975 RESID 67 (F): HA 4.664 4.664 4.779 -0.115 RESID 67 (F): C 173.553 173.553 173.371 0.182 RESID 67 (F): CA 55.904 55.904 56.260 -0.356 RESID 67 (F): CB 42.337 42.337 41.940 0.398 RESID 67 (F): H 9.142 9.142 8.496 0.646 RESID 68 (Y): N 122.881 122.881 126.447 -3.566 RESID 68 (Y): HA 4.871 4.871 4.559 0.312 RESID 68 (Y): C 174.835 174.835 175.269 -0.434 RESID 68 (Y): CA 57.393 57.393 58.550 -1.157 RESID 68 (Y): CB 40.189 40.189 39.193 0.996 RESID 68 (Y): H 8.064 8.064 8.285 -0.221 RESID 69 (Y): N 118.675 118.675 122.770 -4.095 RESID 69 (Y): HA 5.025 5.025 4.768 0.257 RESID 69 (Y): C 177.181 177.181 174.593 2.588 RESID 69 (Y): CA 56.912 56.912 57.073 -0.161 RESID 69 (Y): CB 43.423 43.423 41.947 1.476 RESID 69 (Y): H 8.384 8.384 8.963 -0.579 RESID 70 (N): N 122.917 122.917 118.506 4.411 RESID 70 (N): HA 4.795 4.795 4.532 0.263 RESID 70 (N): C 175.433 175.433 175.633 -0.200 RESID 70 (N): CA 53.359 53.359 51.776 1.583 RESID 70 (N): CB 39.377 39.377 40.443 -1.066 RESID 70 (N): H 9.832 9.832 8.664 1.168 RESID 71 (K): N 123.116 123.116 121.583 1.533 RESID 71 (K): HA 2.239 2.239 4.298 -2.059 RESID 71 (K): C 175.495 175.495 177.652 -2.157 RESID 71 (K): CA 58.421 58.421 57.997 0.424 RESID 71 (K): CB 32.077 32.077 31.927 0.150 RESID 71 (K): H 8.047 8.047 8.135 -0.088 RESID 72 (E): N 113.242 113.242 121.858 -8.616 RESID 72 (E): HA 4.378 4.378 4.270 0.108 RESID 72 (E): C 175.018 175.018 175.476 -0.458 RESID 72 (E): CA 54.807 54.807 55.492 -0.686 RESID 72 (E): CB 30.432 30.432 27.806 2.626 RESID 72 (E): H 7.335 7.335 8.265 -0.930 RESID 73 (R): N 118.120 118.120 120.437 -2.317 RESID 73 (R): HA 3.354 3.354 3.705 -0.351 RESID 73 (R): C 175.859 175.859 176.248 -0.389 RESID 73 (R): CA 57.674 57.674 57.579 0.095 RESID 73 (R): CB 31.134 31.134 30.345 0.789 RESID 73 (R): H 8.174 8.174 8.341 -0.167 RESID 74 (E): N 127.360 127.360 120.557 6.803 RESID 74 (E): HA 4.493 4.493 4.213 0.280 RESID 74 (E): C 176.415 176.415 174.519 1.896 RESID 74 (E): CA 57.061 57.061 56.060 1.001 RESID 74 (E): CB 33.462 33.462 30.568 2.894 RESID 74 (E): H 10.788 10.788 8.542 2.246 RESID 75 (C): N 123.441 123.441 119.682 3.759 RESID 75 (C): HA 3.476 3.476 4.664 -1.188 RESID 75 (C): C 174.198 174.198 174.239 -0.041 RESID 75 (C): CA 59.022 59.022 57.170 1.852 RESID 75 (C): CB 26.222 26.222 28.511 -2.289 RESID 75 (C): H 9.198 9.198 7.832 1.366 RESID 76 (E): N 131.177 131.177 126.921 4.256 RESID 76 (E): HA 3.995 3.995 4.225 -0.230 RESID 76 (E): C 177.122 177.122 175.662 1.460 RESID 76 (E): CA 56.816 56.816 54.723 2.093 RESID 76 (E): CB 30.668 30.668 31.920 -1.252 RESID 76 (E): H 8.452 8.452 8.164 0.288 RESID 77 (D): N 123.154 123.154 121.650 1.504 RESID 77 (D): HA 4.336 4.336 4.248 0.088 RESID 77 (D): C 179.545 179.545 177.412 2.133 RESID 77 (D): CA 58.610 58.610 57.121 1.489 RESID 77 (D): CB 39.949 39.949 40.711 -0.762 RESID 77 (D): H 9.067 9.067 8.800 0.267 RESID 78 (K): N 116.055 116.055 117.576 -1.521 RESID 78 (K): HA 4.298 4.298 4.084 0.214 RESID 78 (K): C 176.146 176.146 178.977 -2.831 RESID 78 (K): CA 58.484 58.484 59.309 -0.825 RESID 78 (K): CB 31.840 31.840 32.343 -0.503 RESID 78 (K): H 8.664 8.664 8.412 0.253 RESID 79 (E): N 117.481 117.481 119.618 -2.137 RESID 79 (E): HA 4.447 4.447 4.115 0.332 RESID 79 (E): C 177.666 177.666 178.743 -1.077 RESID 79 (E): CA 55.605 55.605 58.870 -3.265 RESID 79 (E): CB 30.988 30.988 29.639 1.349 RESID 79 (E): H 7.735 7.735 8.246 -0.511 RESID 80 (V): N 121.192 121.192 120.031 1.161 RESID 80 (V): HA 3.243 3.243 3.618 -0.375 RESID 80 (V): C 176.731 176.731 177.738 -1.007 RESID 80 (V): CA 66.875 66.875 66.037 0.838 RESID 80 (V): CB 32.173 32.173 31.219 0.954 RESID 80 (V): H 7.274 7.274 7.466 -0.192 RESID 81 (H): N 112.861 112.861 115.994 -3.133 RESID 81 (H): HA 4.648 4.648 4.355 0.293 RESID 81 (H): C 175.330 175.330 177.347 -2.017 RESID 81 (H): CA 57.747 57.747 58.596 -0.849 RESID 81 (H): CB 29.180 29.180 29.872 -0.692 RESID 81 (H): H 8.157 8.157 7.251 0.906 RESID 82 (K): N 117.850 117.850 117.694 0.156 RESID 82 (K): HA 4.011 4.011 4.188 -0.177 RESID 82 (K): C 177.430 177.430 177.316 0.114 RESID 82 (K): CA 56.591 56.591 57.589 -0.998 RESID 82 (K): CB 33.083 33.083 32.993 0.090 RESID 82 (K): H 7.264 7.264 7.545 -0.281 RESID 83 (V): N 123.619 123.619 119.797 3.822 RESID 83 (V): HA 3.880 3.880 4.067 -0.187 RESID 83 (V): C 175.239 175.239 175.113 0.126 RESID 83 (V): CA 63.812 63.812 62.069 1.743 RESID 83 (V): CB 31.548 31.548 32.620 -1.072 RESID 83 (V): H 8.126 8.126 8.153 -0.027 RESID 84 (K): N 128.994 128.994 125.293 3.701 RESID 84 (K): HA 4.453 4.453 4.889 -0.436 RESID 84 (K): C 174.399 174.399 175.628 -1.229 RESID 84 (K): CA 55.817 55.817 54.759 1.058 RESID 84 (K): CB 34.106 34.106 35.652 -1.546 RESID 84 (K): H 9.031 9.031 8.076 0.955 RESID 85 (V): N 120.723 120.723 121.320 -0.597 RESID 85 (V): HA 4.030 4.030 4.574 -0.544 RESID 85 (V): C 175.482 175.482 174.572 0.910 RESID 85 (V): CA 61.642 61.642 60.648 0.994 RESID 85 (V): CB 32.488 32.488 35.397 -2.909 RESID 85 (V): H 8.299 8.299 9.180 -0.881 RESID 86 (Y): N 126.214 126.214 127.633 -1.419 RESID 86 (Y): HA 4.726 4.726 5.027 -0.301 RESID 86 (Y): C 175.214 175.214 174.891 0.323 RESID 86 (Y): CA 58.540 58.540 55.734 2.806 RESID 86 (Y): CB 41.052 41.052 39.023 2.029 RESID 86 (Y): H 8.077 8.077 8.852 -0.775 RESID 87 (V): N 123.680 123.680 119.339 4.341 RESID 87 (V): HA 4.196 4.196 4.319 -0.122 RESID 87 (V): C 174.322 174.322 174.154 0.168 RESID 87 (V): CA 61.901 61.901 60.103 1.798 RESID 87 (V): CB 33.779 33.779 34.401 -0.622 RESID 87 (V): H 8.133 8.133 8.873 -0.740 N HA C CA CB H RESID 0 (M): 3.384 -0.279 1.025 0.549 -1.984 0.544 RESID 1 (M): 0.621 -0.215 0.313 0.649 -1.062 0.075 RESID 2 (A): -1.968 0.010 -0.026 -0.011 0.143 0.046 RESID 3 (T): -0.510 -0.040 -0.526 -1.399 0.775 -0.560 RESID 4 (S): 2.446 -0.221 1.488 0.757 -0.480 0.641 RESID 5 (D): -1.499 -0.349 0.161 0.564 -1.273 -0.079 RESID 6 (V): -2.344 -0.031 -0.252 -0.177 0.947 -0.548 RESID 7 (K): -3.925 ----- ----- -0.782 0.631 -0.006 RESID 8 (P): ----- -0.684 -0.315 0.343 -0.701 ----- RESID 9 (K): 0.619 0.046 0.772 0.101 0.357 0.853 RESID 10 (S): -0.752 -0.164 -0.419 -0.455 -1.795 -0.071 RESID 11 (I): 0.705 -0.198 -0.098 0.052 0.329 -0.316 RESID 12 (S): 0.296 -0.172 -0.130 -0.324 -1.090 -0.482 RESID 13 (R): -0.137 0.206 1.296 -0.631 -0.371 -0.255 RESID 14 (A): -0.949 -0.185 -0.357 0.380 0.221 0.143 RESID 15 (K): -2.969 -0.018 -0.684 -0.615 1.335 0.037 RESID 16 (K): -1.223 0.142 -0.380 0.293 0.837 -0.018 RESID 17 (W): 2.092 -0.909 -0.120 4.091 -1.107 0.855 RESID 18 (S): -0.397 0.035 -1.571 0.265 -0.394 -1.627 RESID 19 (E): -2.851 -0.425 -0.474 0.585 -1.113 0.661 RESID 20 (E): -0.197 0.107 0.658 -0.017 0.635 -0.695 RESID 21 (I): 1.296 -0.057 -1.101 -1.109 -0.485 -0.744 RESID 22 (E): 0.493 0.064 -0.218 -1.283 -1.080 -0.222 RESID 23 (N): -3.307 0.110 -0.418 -0.165 0.345 -0.519 RESID 24 (L): 1.134 0.349 -0.623 1.361 1.374 0.581 RESID 25 (Y): -0.952 -0.041 -0.615 0.008 -0.696 0.399 RESID 26 (R): 0.355 -0.120 0.951 0.713 -1.028 -0.217 RESID 27 (F): 0.169 -0.220 0.575 2.000 -0.723 -0.153 RESID 28 (Q): 1.415 0.642 3.788 0.284 -1.827 0.440 RESID 29 (Q): 5.517 0.059 -0.501 0.328 1.189 0.906 RESID 30 (A): 0.313 0.158 -1.383 -0.386 0.301 -0.006 RESID 31 (G): 0.760 ----- 0.189 0.654 ----- 0.022 RESID 32 (Y): 1.096 -0.014 -1.250 0.840 1.940 0.460 RESID 33 (R): -1.661 -0.092 0.786 3.332 1.530 0.806 RESID 34 (D): -8.262 -0.449 -1.056 -0.111 -1.684 -0.453 RESID 35 (E): 0.317 -0.578 -1.055 -0.544 1.144 -0.507 RESID 36 (I): -2.166 -0.290 0.816 0.883 0.034 -0.785 RESID 37 (E): 0.567 0.048 0.052 0.396 0.662 0.364 RESID 38 (Y): -2.816 0.392 -0.609 2.137 1.724 0.364 RESID 39 (K): -2.256 0.199 0.712 0.899 0.342 -0.065 RESID 40 (Q): -0.569 0.040 0.303 0.116 0.013 0.167 RESID 41 (V): -0.245 0.036 0.476 0.150 0.862 0.984 RESID 42 (K): -1.060 -0.135 0.477 -0.580 -1.060 0.871 RESID 43 (Q): -0.912 0.048 -0.321 -0.062 0.160 -0.058 RESID 44 (V): -3.085 0.188 0.761 -0.932 1.685 -0.744 RESID 45 (A): 2.259 -0.246 0.725 0.059 0.047 0.415 RESID 46 (M): -1.889 -0.002 -0.643 -0.764 0.047 0.183 RESID 47 (V): -0.764 -0.202 -0.773 -0.325 -0.485 0.195 RESID 48 (D): 1.451 -0.234 0.171 0.292 0.427 0.296 RESID 49 (R): 2.899 -0.620 0.917 -0.165 -0.593 0.201 RESID 50 (W): 1.881 -0.299 ----- -0.952 0.061 0.243 RESID 51 (P): ----- 0.016 1.163 1.353 -0.360 ----- RESID 52 (E): -1.833 -0.137 1.634 1.840 0.827 0.862 RESID 53 (T): -6.467 -0.199 0.147 -1.647 -0.656 -1.008 RESID 54 (G): -2.277 ----- 0.852 0.245 ----- -0.147 RESID 55 (Y): 0.328 1.239 0.771 -4.338 -0.218 -0.025 RESID 56 (V): -0.188 -0.223 -2.149 -0.411 1.248 -0.706 RESID 57 (K): -0.454 -0.157 -0.988 -1.015 1.566 0.169 RESID 58 (K): 1.751 0.280 -0.772 -0.069 -0.098 -0.762 RESID 59 (L): -0.342 0.432 -0.503 -0.273 1.195 -0.104 RESID 60 (Q): -2.607 0.087 0.985 -0.898 0.986 0.414 RESID 61 (R): 1.226 0.109 0.203 1.738 1.065 0.456 RESID 62 (R): 3.936 -0.214 0.045 1.586 -0.434 1.165 RESID 63 (D): -1.502 -0.279 0.773 -0.529 -0.177 -0.588 RESID 64 (N): -4.112 -0.314 1.611 0.795 -0.480 -0.439 RESID 65 (T): 2.630 -0.317 -0.381 1.714 -0.073 0.607 RESID 66 (F): -6.721 0.554 -0.277 0.002 2.950 -0.231 RESID 67 (F): -2.975 -0.115 0.182 -0.356 0.398 0.646 RESID 68 (Y): -3.566 0.312 -0.434 -1.157 0.996 -0.221 RESID 69 (Y): -4.095 0.257 2.588 -0.161 1.476 -0.579 RESID 70 (N): 4.411 0.263 -0.200 1.583 -1.066 1.168 RESID 71 (K): 1.533 -2.059 -2.157 0.424 0.150 -0.088 RESID 72 (E): -8.616 0.108 -0.458 -0.686 2.626 -0.930 RESID 73 (R): -2.317 -0.351 -0.389 0.095 0.789 -0.167 RESID 74 (E): 6.803 0.280 1.896 1.001 2.894 2.246 RESID 75 (C): 3.759 -1.188 -0.041 1.852 -2.289 1.366 RESID 76 (E): 4.256 -0.230 1.460 2.093 -1.252 0.288 RESID 77 (D): 1.504 0.088 2.133 1.489 -0.762 0.267 RESID 78 (K): -1.521 0.214 -2.831 -0.825 -0.503 0.253 RESID 79 (E): -2.137 0.332 -1.077 -3.265 1.349 -0.511 RESID 80 (V): 1.161 -0.375 -1.007 0.838 0.954 -0.192 RESID 81 (H): -3.133 0.293 -2.017 -0.849 -0.692 0.906 RESID 82 (K): 0.156 -0.177 0.114 -0.998 0.090 -0.281 RESID 83 (V): 3.822 -0.187 0.126 1.743 -1.072 -0.027 RESID 84 (K): 3.701 -0.436 -1.229 1.058 -1.546 0.955 RESID 85 (V): -0.597 -0.544 0.910 0.994 -2.909 -0.881 RESID 86 (Y): -1.419 -0.301 0.323 2.806 2.029 -0.775 RESID 87 (V): 4.341 -0.122 0.168 1.798 -0.622 -0.740 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 86 Average Difference: 0.339 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 90 Average Difference: 0.078 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 86 Average Difference: -0.031 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 89 Average Difference: -0.202 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 87 Average Difference: -0.104 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 86 Average Difference: -0.058 +/- 0.630 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.761 -0.631 RESID -1 (H): CA 54.849 54.849 55.711 -0.862 RESID -1 (H): CB 31.673 31.673 30.573 1.100 RESID 0 (M): N 120.413 120.413 120.250 0.163 RESID 0 (M): HA 4.350 4.350 4.643 -0.293 RESID 0 (M): C 175.829 175.829 176.075 -0.246 RESID 0 (M): CA 55.134 55.134 54.786 0.348 RESID 0 (M): CB 32.391 32.391 33.616 -1.225 RESID 0 (M): H 8.332 8.332 8.324 0.008 RESID 1 (M): N 121.120 121.120 123.078 -1.958 RESID 1 (M): HA 4.443 4.443 4.563 -0.120 RESID 1 (M): C 175.772 175.772 175.682 0.090 RESID 1 (M): CA 55.446 55.446 54.934 0.512 RESID 1 (M): CB 32.774 32.774 33.166 -0.393 RESID 1 (M): H 8.287 8.287 8.377 -0.090 RESID 2 (A): N 125.673 125.673 128.426 -2.753 RESID 2 (A): HA 4.367 4.367 4.368 -0.001 RESID 2 (A): C 177.821 177.821 176.966 0.855 RESID 2 (A): CA 52.568 52.568 51.922 0.646 RESID 2 (A): CB 19.237 19.237 19.280 -0.043 RESID 2 (A): H 8.373 8.373 8.372 0.001 RESID 3 (T): N 113.038 113.038 113.901 -0.863 RESID 3 (T): HA 4.354 4.354 4.084 0.270 RESID 3 (T): C 174.577 174.577 173.377 1.200 RESID 3 (T): CA 61.679 61.679 62.546 -0.867 RESID 3 (T): CB 69.864 69.864 68.919 0.945 RESID 3 (T): H 8.099 8.099 8.050 0.049 RESID 4 (S): N 117.235 117.235 116.717 0.518 RESID 4 (S): HA 4.440 4.440 4.664 -0.224 RESID 4 (S): C 173.887 173.887 174.097 -0.210 RESID 4 (S): CA 58.314 58.314 57.701 0.613 RESID 4 (S): CB 63.951 63.951 63.907 0.044 RESID 4 (S): H 8.238 8.238 8.375 -0.137 RESID 5 (D): N 122.543 122.543 122.390 0.153 RESID 5 (D): HA 4.583 4.583 4.618 -0.035 RESID 5 (D): C 175.690 175.690 175.253 0.437 RESID 5 (D): CA 54.146 54.146 53.565 0.581 RESID 5 (D): CB 41.166 41.166 41.433 -0.267 RESID 5 (D): H 8.321 8.321 8.213 0.108 RESID 6 (V): N 121.235 121.235 121.296 -0.061 RESID 6 (V): HA 4.098 4.098 4.271 -0.173 RESID 6 (V): C 175.211 175.211 175.834 -0.623 RESID 6 (V): CA 62.322 62.322 62.032 0.290 RESID 6 (V): CB 32.581 32.581 32.554 0.027 RESID 6 (V): H 7.942 7.942 8.456 -0.514 RESID 7 (K): N 125.356 125.356 128.338 -2.982 RESID 7 (K): CA 53.311 53.311 53.606 -0.295 RESID 7 (K): CB 33.494 33.494 32.247 1.247 RESID 7 (K): H 8.383 8.383 8.812 -0.429 RESID 8 (P): HA 3.959 3.959 4.733 -0.774 RESID 8 (P): C 176.346 176.346 176.366 -0.020 RESID 8 (P): CA 62.993 62.993 63.068 -0.075 RESID 8 (P): CB 32.003 32.003 32.477 -0.474 RESID 9 (K): N 122.609 122.609 120.426 2.183 RESID 9 (K): HA 4.287 4.287 4.478 -0.191 RESID 9 (K): C 177.164 177.164 176.872 0.292 RESID 9 (K): CA 57.222 57.222 57.170 0.052 RESID 9 (K): CB 33.962 33.962 33.395 0.567 RESID 9 (K): H 9.393 9.393 8.538 0.855 RESID 10 (S): N 111.655 111.655 113.352 -1.697 RESID 10 (S): HA 4.563 4.563 4.749 -0.186 RESID 10 (S): C 171.697 171.697 172.334 -0.637 RESID 10 (S): CA 57.614 57.614 57.913 -0.299 RESID 10 (S): CB 64.687 64.687 66.346 -1.659 RESID 10 (S): H 7.846 7.846 7.828 0.018 RESID 11 (I): N 121.054 121.054 120.955 0.099 RESID 11 (I): HA 4.531 4.531 4.831 -0.300 RESID 11 (I): C 175.460 175.460 175.126 0.334 RESID 11 (I): CA 60.794 60.794 60.454 0.340 RESID 11 (I): CB 41.105 41.105 41.281 -0.176 RESID 11 (I): H 8.128 8.128 8.378 -0.250 RESID 12 (S): N 122.340 122.340 119.775 2.565 RESID 12 (S): HA 4.757 4.757 4.752 0.005 RESID 12 (S): C 172.771 172.771 172.695 0.076 RESID 12 (S): CA 56.498 56.498 56.412 0.086 RESID 12 (S): CB 65.418 65.418 65.624 -0.206 RESID 12 (S): H 8.782 8.782 9.167 -0.385 RESID 13 (R): N 119.603 119.603 119.890 -0.287 RESID 13 (R): HA 4.876 4.876 4.609 0.267 RESID 13 (R): C 176.720 176.720 175.620 1.100 RESID 13 (R): CA 54.308 54.308 54.714 -0.406 RESID 13 (R): CB 31.754 31.754 31.230 0.524 RESID 13 (R): H 8.374 8.374 8.454 -0.080 RESID 14 (A): N 127.004 127.004 127.629 -0.625 RESID 14 (A): HA 4.110 4.110 4.371 -0.261 RESID 14 (A): C 176.523 176.523 177.767 -1.244 RESID 14 (A): CA 52.542 52.542 52.352 0.189 RESID 14 (A): CB 20.087 20.087 20.093 -0.006 RESID 14 (A): H 8.725 8.725 8.572 0.153 RESID 15 (K): N 117.157 117.157 119.837 -2.680 RESID 15 (K): HA 4.372 4.372 4.280 0.092 RESID 15 (K): C 176.383 176.383 176.847 -0.464 RESID 15 (K): CA 56.626 56.626 57.684 -1.058 RESID 15 (K): CB 34.610 34.610 32.824 1.786 RESID 15 (K): H 8.518 8.518 8.525 -0.007 RESID 16 (K): N 116.265 116.265 116.255 0.010 RESID 16 (K): HA 4.575 4.575 4.460 0.115 RESID 16 (K): C 174.584 174.584 173.915 0.669 RESID 16 (K): CA 54.694 54.694 55.383 -0.689 RESID 16 (K): CB 35.604 35.604 33.664 1.940 RESID 16 (K): H 7.429 7.429 7.461 -0.032 RESID 17 (W): N 123.638 123.638 122.274 1.364 RESID 17 (W): HA 3.785 3.785 4.465 -0.680 RESID 17 (W): C 174.781 174.781 174.993 -0.212 RESID 17 (W): CA 61.877 61.877 58.797 3.080 RESID 17 (W): CB 28.921 28.921 29.738 -0.817 RESID 17 (W): H 9.412 9.412 8.289 1.123 RESID 18 (S): N 119.926 119.926 119.585 0.341 RESID 18 (S): HA 3.831 3.831 4.265 -0.434 RESID 18 (S): C 172.100 172.100 173.970 -1.870 RESID 18 (S): CA 56.830 56.830 56.926 -0.096 RESID 18 (S): CB 66.241 66.241 65.079 1.162 RESID 18 (S): H 6.081 6.081 7.686 -1.605 RESID 19 (E): N 120.673 120.673 122.908 -2.235 RESID 19 (E): HA 3.647 3.647 4.007 -0.360 RESID 19 (E): C 177.682 177.682 178.422 -0.740 RESID 19 (E): CA 60.579 60.579 59.908 0.671 RESID 19 (E): CB 28.623 28.623 29.703 -1.080 RESID 19 (E): H 9.355 9.355 8.693 0.662 RESID 20 (E): N 117.979 117.979 118.617 -0.638 RESID 20 (E): HA 4.224 4.224 4.092 0.132 RESID 20 (E): C 179.454 179.454 178.718 0.736 RESID 20 (E): CA 59.251 59.251 59.320 -0.069 RESID 20 (E): CB 29.715 29.715 28.881 0.834 RESID 20 (E): H 7.946 7.946 8.626 -0.680 RESID 21 (I): N 121.560 121.560 120.019 1.541 RESID 21 (I): HA 3.777 3.777 3.951 -0.174 RESID 21 (I): C 176.700 176.700 178.427 -1.727 RESID 21 (I): CA 61.978 61.978 62.994 -1.016 RESID 21 (I): CB 36.094 36.094 36.407 -0.313 RESID 21 (I): H 7.122 7.122 7.675 -0.553 RESID 22 (E): N 121.372 121.372 121.094 0.278 RESID 22 (E): HA 3.999 3.999 3.970 0.029 RESID 22 (E): C 178.416 178.416 178.783 -0.367 RESID 22 (E): CA 59.018 59.018 60.436 -1.418 RESID 22 (E): CB 28.152 28.152 29.258 -1.106 RESID 22 (E): H 8.017 8.017 8.752 -0.735 RESID 23 (N): N 114.717 114.717 118.057 -3.340 RESID 23 (N): HA 4.737 4.737 4.575 0.162 RESID 23 (N): C 177.565 177.565 177.888 -0.323 RESID 23 (N): CA 56.364 56.364 56.254 0.110 RESID 23 (N): CB 38.806 38.806 38.480 0.326 RESID 23 (N): H 7.352 7.352 7.832 -0.480 RESID 24 (L): N 122.083 122.083 120.938 1.145 RESID 24 (L): HA 4.403 4.403 3.964 0.439 RESID 24 (L): C 178.487 178.487 179.138 -0.651 RESID 24 (L): CA 59.497 59.497 58.124 1.373 RESID 24 (L): CB 42.235 42.235 41.839 0.396 RESID 24 (L): H 8.232 8.232 7.835 0.397 RESID 25 (Y): N 118.898 118.898 120.252 -1.354 RESID 25 (Y): HA 4.075 4.075 4.169 -0.094 RESID 25 (Y): C 177.164 177.164 177.547 -0.383 RESID 25 (Y): CA 61.541 61.541 61.121 0.420 RESID 25 (Y): CB 37.534 37.534 38.252 -0.718 RESID 25 (Y): H 9.056 9.056 8.900 0.156 RESID 26 (R): N 119.000 119.000 118.777 0.223 RESID 26 (R): HA 3.358 3.358 3.468 -0.110 RESID 26 (R): C 179.709 179.709 178.804 0.905 RESID 26 (R): CA 60.269 60.269 59.237 1.032 RESID 26 (R): CB 28.594 28.594 29.537 -0.943 RESID 26 (R): H 7.672 7.672 7.923 -0.251 RESID 27 (F): N 119.640 119.640 120.083 -0.443 RESID 27 (F): HA 3.870 3.870 4.141 -0.271 RESID 27 (F): C 178.542 178.542 177.922 0.620 RESID 27 (F): CA 64.432 64.432 62.193 2.239 RESID 27 (F): CB 37.960 37.960 38.635 -0.675 RESID 27 (F): H 8.497 8.497 8.917 -0.420 RESID 28 (Q): N 120.400 120.400 118.595 1.805 RESID 28 (Q): HA 4.725 4.725 4.009 0.716 RESID 28 (Q): C 182.258 182.258 178.629 3.629 RESID 28 (Q): CA 58.963 58.963 58.727 0.236 RESID 28 (Q): CB 26.761 26.761 28.625 -1.864 RESID 28 (Q): H 8.995 8.995 8.607 0.388 RESID 29 (Q): N 122.649 122.649 117.537 5.112 RESID 29 (Q): HA 3.956 3.956 3.899 0.057 RESID 29 (Q): C 177.046 177.046 177.715 -0.669 RESID 29 (Q): CA 58.229 58.229 57.924 0.305 RESID 29 (Q): CB 29.211 29.211 28.087 1.123 RESID 29 (Q): H 8.728 8.728 7.904 0.824 RESID 30 (A): N 117.672 117.672 117.982 -0.310 RESID 30 (A): HA 4.129 4.129 3.864 0.265 RESID 30 (A): C 175.371 175.371 176.877 -1.506 RESID 30 (A): CA 52.212 52.212 52.901 -0.689 RESID 30 (A): CB 19.196 19.196 19.158 0.038 RESID 30 (A): H 7.120 7.120 7.583 -0.463 RESID 31 (G): N 103.200 103.200 102.694 0.506 RESID 31 (G): C 173.625 173.625 173.640 -0.015 RESID 31 (G): CA 45.308 45.308 44.730 0.578 RESID 31 (G): H 7.474 7.474 7.749 -0.275 RESID 32 (Y): N 121.303 121.303 119.942 1.361 RESID 32 (Y): HA 4.937 4.937 4.816 0.120 RESID 32 (Y): C 174.419 174.419 175.819 -1.400 RESID 32 (Y): CA 56.212 56.212 55.081 1.131 RESID 32 (Y): CB 42.414 42.414 39.883 2.530 RESID 32 (Y): H 8.403 8.403 7.884 0.519 RESID 33 (R): N 118.245 118.245 119.511 -1.266 RESID 33 (R): HA 3.951 3.951 4.034 -0.083 RESID 33 (R): C 175.618 175.618 175.082 0.536 RESID 33 (R): CA 60.574 60.574 56.734 3.840 RESID 33 (R): CB 31.985 31.985 30.600 1.385 RESID 33 (R): H 9.571 9.571 8.721 0.850 RESID 34 (D): N 105.630 105.630 115.777 -10.147 RESID 34 (D): HA 3.823 3.823 4.171 -0.348 RESID 34 (D): C 174.754 174.754 175.842 -1.088 RESID 34 (D): CA 52.265 52.265 52.762 -0.497 RESID 34 (D): CB 39.819 39.819 41.551 -1.732 RESID 34 (D): H 6.995 6.995 7.825 -0.830 RESID 35 (E): N 118.215 118.215 118.482 -0.267 RESID 35 (E): HA 2.903 2.903 4.350 -1.447 RESID 35 (E): C 177.043 177.043 178.791 -1.748 RESID 35 (E): CA 58.601 58.601 59.982 -1.381 RESID 35 (E): CB 30.113 30.113 29.669 0.444 RESID 35 (E): H 7.818 7.818 8.380 -0.562 RESID 36 (I): N 118.404 118.404 119.394 -0.990 RESID 36 (I): HA 3.421 3.421 3.613 -0.192 RESID 36 (I): C 179.143 179.143 177.933 1.210 RESID 36 (I): CA 64.460 64.460 65.885 -1.425 RESID 36 (I): CB 36.502 36.502 37.883 -1.381 RESID 36 (I): H 6.833 6.833 9.367 -2.534 RESID 37 (E): N 120.573 120.573 119.645 0.928 RESID 37 (E): HA 4.006 4.006 3.975 0.031 RESID 37 (E): C 178.417 178.417 178.296 0.121 RESID 37 (E): CA 59.424 59.424 58.954 0.470 RESID 37 (E): CB 29.898 29.898 29.082 0.816 RESID 37 (E): H 8.463 8.463 7.908 0.555 RESID 38 (Y): N 117.942 117.942 121.074 -3.132 RESID 38 (Y): HA 3.483 3.483 3.392 0.091 RESID 38 (Y): C 176.772 176.772 177.447 -0.675 RESID 38 (Y): CA 62.767 62.767 61.246 1.521 RESID 38 (Y): CB 39.979 39.979 38.377 1.602 RESID 38 (Y): H 7.949 7.949 8.073 -0.124 RESID 39 (K): N 115.539 115.539 117.954 -2.415 RESID 39 (K): HA 3.648 3.648 3.601 0.047 RESID 39 (K): C 179.543 179.543 179.215 0.328 RESID 39 (K): CA 60.647 60.647 59.846 0.801 RESID 39 (K): CB 32.223 32.223 32.098 0.125 RESID 39 (K): H 8.287 8.287 8.480 -0.193 RESID 40 (Q): N 118.265 118.265 118.062 0.203 RESID 40 (Q): HA 4.011 4.011 4.013 -0.002 RESID 40 (Q): C 178.263 178.263 177.997 0.266 RESID 40 (Q): CA 58.753 58.753 58.223 0.530 RESID 40 (Q): CB 28.576 28.576 28.416 0.160 RESID 40 (Q): H 7.605 7.605 7.533 0.072 RESID 41 (V): N 118.627 118.627 119.224 -0.597 RESID 41 (V): HA 3.762 3.762 3.624 0.138 RESID 41 (V): C 178.092 178.092 177.777 0.315 RESID 41 (V): CA 65.709 65.709 65.518 0.191 RESID 41 (V): CB 32.642 32.642 31.568 1.074 RESID 41 (V): H 8.470 8.470 7.883 0.587 RESID 42 (K): N 115.117 115.117 116.242 -1.125 RESID 42 (K): HA 4.250 4.250 4.276 -0.026 RESID 42 (K): C 176.102 176.102 175.804 0.298 RESID 42 (K): CA 53.901 53.901 55.178 -1.277 RESID 42 (K): CB 31.165 31.165 32.560 -1.395 RESID 42 (K): H 8.263 8.263 7.557 0.706 RESID 43 (Q): N 116.108 116.108 116.113 -0.005 RESID 43 (Q): HA 3.968 3.968 3.959 0.009 RESID 43 (Q): C 175.125 175.125 175.105 0.020 RESID 43 (Q): CA 56.555 56.555 56.716 -0.161 RESID 43 (Q): CB 25.912 25.912 25.837 0.075 RESID 43 (Q): H 7.717 7.717 7.747 -0.030 RESID 44 (V): N 110.285 110.285 114.577 -4.292 RESID 44 (V): HA 4.558 4.558 4.428 0.130 RESID 44 (V): C 175.431 175.431 174.043 1.388 RESID 44 (V): CA 59.240 59.240 58.940 0.300 RESID 44 (V): CB 34.732 34.732 34.284 0.448 RESID 44 (V): H 6.817 6.817 7.628 -0.811 RESID 45 (A): N 123.422 123.422 122.126 1.296 RESID 45 (A): HA 4.355 4.355 4.593 -0.238 RESID 45 (A): C 177.543 177.543 176.584 0.959 RESID 45 (A): CA 52.821 52.821 52.142 0.679 RESID 45 (A): CB 19.812 19.812 19.341 0.471 RESID 45 (A): H 8.571 8.571 8.194 0.377 RESID 46 (M): N 114.808 114.808 118.991 -4.183 RESID 46 (M): HA 4.724 4.724 4.683 0.041 RESID 46 (M): C 173.698 173.698 174.219 -0.521 RESID 46 (M): CA 54.230 54.230 55.106 -0.876 RESID 46 (M): CB 34.793 34.793 36.330 -1.537 RESID 46 (M): H 7.657 7.657 7.739 -0.082 RESID 47 (V): N 120.757 120.757 122.348 -1.591 RESID 47 (V): HA 4.279 4.279 4.485 -0.206 RESID 47 (V): C 174.985 174.985 175.018 -0.033 RESID 47 (V): CA 61.036 61.036 60.679 0.357 RESID 47 (V): CB 33.826 33.826 33.529 0.297 RESID 47 (V): H 8.459 8.459 8.534 -0.075 RESID 48 (D): N 126.251 126.251 126.801 -0.550 RESID 48 (D): HA 4.473 4.473 4.654 -0.181 RESID 48 (D): C 175.819 175.819 175.264 0.555 RESID 48 (D): CA 55.472 55.472 54.708 0.764 RESID 48 (D): CB 42.134 42.134 41.658 0.476 RESID 48 (D): H 8.929 8.929 8.642 0.287 RESID 49 (R): N 122.995 122.995 120.258 2.737 RESID 49 (R): HA 4.759 4.759 5.395 -0.636 RESID 49 (R): C 176.363 176.363 175.211 1.152 RESID 49 (R): CA 54.614 54.614 54.576 0.038 RESID 49 (R): CB 34.470 34.470 34.850 -0.380 RESID 49 (R): H 8.534 8.534 8.227 0.307 RESID 50 (W): N 125.191 125.191 121.749 3.442 RESID 50 (W): HA 4.664 4.664 5.177 -0.513 RESID 50 (W): CA 55.595 55.595 55.559 0.036 RESID 50 (W): CB 29.113 29.113 29.049 0.064 RESID 50 (W): H 9.111 9.111 8.423 0.688 RESID 51 (P): HA 4.345 4.345 4.218 0.127 RESID 51 (P): C 178.698 178.698 177.443 1.255 RESID 51 (P): CA 64.574 64.574 65.320 -0.746 RESID 51 (P): CB 32.163 32.163 32.175 -0.012 RESID 52 (E): N 116.570 116.570 119.466 -2.896 RESID 52 (E): HA 3.970 3.970 4.197 -0.227 RESID 52 (E): C 178.031 178.031 177.806 0.225 RESID 52 (E): CA 60.758 60.758 58.787 1.971 RESID 52 (E): CB 29.614 29.614 29.806 -0.192 RESID 52 (E): H 9.951 9.951 8.665 1.286 RESID 53 (T): N 103.788 103.788 107.143 -3.355 RESID 53 (T): HA 4.135 4.135 4.342 -0.207 RESID 53 (T): C 175.731 175.731 175.329 0.402 RESID 53 (T): CA 60.427 60.427 62.343 -1.916 RESID 53 (T): CB 70.762 70.762 71.584 -0.822 RESID 53 (T): H 7.120 7.120 7.719 -0.599 RESID 54 (G): N 109.195 109.195 111.486 -2.291 RESID 54 (G): C 174.593 174.593 173.733 0.860 RESID 54 (G): CA 45.748 45.748 45.183 0.565 RESID 54 (G): H 8.227 8.227 8.424 -0.197 RESID 55 (Y): N 119.038 119.038 118.766 0.272 RESID 55 (Y): HA 5.705 5.705 4.555 1.150 RESID 55 (Y): C 177.556 177.556 176.244 1.312 RESID 55 (Y): CA 53.730 53.730 57.745 -4.015 RESID 55 (Y): CB 38.741 38.741 39.327 -0.586 RESID 55 (Y): H 7.353 7.353 7.460 -0.107 RESID 56 (V): N 120.089 120.089 120.484 -0.395 RESID 56 (V): HA 3.613 3.613 4.008 -0.395 RESID 56 (V): C 174.564 174.564 176.896 -2.332 RESID 56 (V): CA 64.767 64.767 64.571 0.196 RESID 56 (V): CB 32.767 32.767 31.320 1.447 RESID 56 (V): H 8.252 8.252 9.019 -0.767 RESID 57 (K): N 127.233 127.233 128.447 -1.214 RESID 57 (K): HA 4.448 4.448 4.807 -0.359 RESID 57 (K): C 175.256 175.256 176.203 -0.947 RESID 57 (K): CA 57.983 57.983 58.150 -0.167 RESID 57 (K): CB 35.250 35.250 33.876 1.374 RESID 57 (K): H 9.005 9.005 9.093 -0.088 RESID 58 (K): N 115.918 115.918 115.987 -0.069 RESID 58 (K): HA 5.370 5.370 4.803 0.567 RESID 58 (K): C 174.030 174.030 175.339 -1.309 RESID 58 (K): CA 54.854 54.854 55.105 -0.251 RESID 58 (K): CB 35.823 35.823 35.654 0.169 RESID 58 (K): H 6.921 6.921 7.619 -0.698 RESID 59 (L): N 121.666 121.666 122.639 -0.973 RESID 59 (L): HA 4.649 4.649 4.544 0.105 RESID 59 (L): C 174.451 174.451 175.047 -0.596 RESID 59 (L): CA 53.472 53.472 54.470 -0.998 RESID 59 (L): CB 46.939 46.939 46.331 0.608 RESID 59 (L): H 8.793 8.793 9.008 -0.215 RESID 60 (Q): N 121.710 121.710 124.329 -2.619 RESID 60 (Q): HA 4.436 4.436 4.371 0.065 RESID 60 (Q): C 176.636 176.636 175.438 1.198 RESID 60 (Q): CA 54.917 54.917 56.154 -1.237 RESID 60 (Q): CB 30.336 30.336 29.667 0.669 RESID 60 (Q): H 8.879 8.879 8.783 0.096 RESID 61 (R): N 126.172 126.172 124.453 1.719 RESID 61 (R): HA 4.543 4.543 4.133 0.410 RESID 61 (R): C 178.315 178.315 177.684 0.631 RESID 61 (R): CA 57.573 57.573 55.470 2.103 RESID 61 (R): CB 31.901 31.901 30.863 1.038 RESID 61 (R): H 9.387 9.387 8.726 0.661 RESID 62 (R): N 123.754 123.754 120.253 3.501 RESID 62 (R): HA 3.868 3.868 4.121 -0.253 RESID 62 (R): C 176.508 176.508 176.574 -0.066 RESID 62 (R): CA 59.863 59.863 58.364 1.500 RESID 62 (R): CB 29.464 29.464 29.917 -0.453 RESID 62 (R): H 9.385 9.385 8.571 0.814 RESID 63 (D): N 116.155 116.155 117.449 -1.294 RESID 63 (D): HA 4.431 4.431 4.662 -0.232 RESID 63 (D): C 176.163 176.163 175.579 0.584 RESID 63 (D): CA 53.186 53.186 54.248 -1.062 RESID 63 (D): CB 39.756 39.756 40.700 -0.944 RESID 63 (D): H 7.505 7.505 8.088 -0.583 RESID 64 (N): N 110.183 110.183 113.395 -3.212 RESID 64 (N): HA 4.087 4.087 4.247 -0.160 RESID 64 (N): C 175.432 175.432 173.653 1.779 RESID 64 (N): CA 55.430 55.430 54.664 0.766 RESID 64 (N): CB 36.034 36.034 36.376 -0.342 RESID 64 (N): H 7.791 7.791 8.562 -0.771 RESID 65 (T): N 112.736 112.736 110.752 1.984 RESID 65 (T): HA 4.414 4.414 4.307 0.107 RESID 65 (T): C 173.653 173.653 174.175 -0.522 RESID 65 (T): CA 62.342 62.342 61.389 0.953 RESID 65 (T): CB 70.946 70.946 69.310 1.636 RESID 65 (T): H 7.921 7.921 7.393 0.528 RESID 66 (F): N 118.850 118.850 124.782 -5.932 RESID 66 (F): HA 5.144 5.144 4.522 0.622 RESID 66 (F): C 174.762 174.762 175.137 -0.375 RESID 66 (F): CA 58.479 58.479 58.518 -0.039 RESID 66 (F): CB 42.263 42.263 39.561 2.702 RESID 66 (F): H 8.926 8.926 8.788 0.138 RESID 67 (F): N 124.259 124.259 126.639 -2.380 RESID 67 (F): HA 4.664 4.664 4.773 -0.109 RESID 67 (F): C 173.553 173.553 173.209 0.344 RESID 67 (F): CA 55.904 55.904 56.316 -0.412 RESID 67 (F): CB 42.337 42.337 41.998 0.339 RESID 67 (F): H 9.142 9.142 8.397 0.745 RESID 68 (Y): N 122.881 122.881 126.762 -3.881 RESID 68 (Y): HA 4.871 4.871 4.492 0.379 RESID 68 (Y): C 174.835 174.835 175.188 -0.353 RESID 68 (Y): CA 57.393 57.393 58.500 -1.107 RESID 68 (Y): CB 40.189 40.189 38.902 1.287 RESID 68 (Y): H 8.064 8.064 8.250 -0.186 RESID 69 (Y): N 118.675 118.675 124.030 -5.355 RESID 69 (Y): HA 5.025 5.025 4.716 0.309 RESID 69 (Y): C 177.181 177.181 175.147 2.034 RESID 69 (Y): CA 56.912 56.912 57.427 -0.515 RESID 69 (Y): CB 43.423 43.423 41.203 2.220 RESID 69 (Y): H 8.384 8.384 8.536 -0.152 RESID 70 (N): N 122.917 122.917 119.604 3.313 RESID 70 (N): HA 4.795 4.795 4.801 -0.006 RESID 70 (N): C 175.433 175.433 176.274 -0.841 RESID 70 (N): CA 53.359 53.359 52.031 1.328 RESID 70 (N): CB 39.377 39.377 39.622 -0.245 RESID 70 (N): H 9.832 9.832 8.675 1.157 RESID 71 (K): N 123.116 123.116 124.372 -1.256 RESID 71 (K): HA 2.239 2.239 4.129 -1.890 RESID 71 (K): C 175.495 175.495 177.328 -1.833 RESID 71 (K): CA 58.421 58.421 58.903 -0.482 RESID 71 (K): CB 32.077 32.077 31.846 0.231 RESID 71 (K): H 8.047 8.047 8.516 -0.469 RESID 72 (E): N 113.242 113.242 118.766 -5.524 RESID 72 (E): HA 4.378 4.378 4.323 0.055 RESID 72 (E): C 175.018 175.018 175.637 -0.619 RESID 72 (E): CA 54.807 54.807 55.135 -0.328 RESID 72 (E): CB 30.432 30.432 27.747 2.685 RESID 72 (E): H 7.335 7.335 8.424 -1.089 RESID 73 (R): N 118.120 118.120 120.575 -2.455 RESID 73 (R): HA 3.354 3.354 4.090 -0.736 RESID 73 (R): C 175.859 175.859 176.438 -0.579 RESID 73 (R): CA 57.674 57.674 57.083 0.591 RESID 73 (R): CB 31.134 31.134 30.471 0.663 RESID 73 (R): H 8.174 8.174 7.529 0.645 RESID 74 (E): N 127.360 127.360 121.888 5.472 RESID 74 (E): HA 4.493 4.493 4.178 0.315 RESID 74 (E): C 176.415 176.415 175.118 1.297 RESID 74 (E): CA 57.061 57.061 56.069 0.992 RESID 74 (E): CB 33.462 33.462 29.785 3.677 RESID 74 (E): H 10.788 10.788 8.617 2.171 RESID 75 (C): N 123.441 123.441 117.913 5.528 RESID 75 (C): HA 3.476 3.476 4.438 -0.962 RESID 75 (C): C 174.198 174.198 174.372 -0.174 RESID 75 (C): CA 59.022 59.022 58.922 0.100 RESID 75 (C): CB 26.222 26.222 27.948 -1.726 RESID 75 (C): H 9.198 9.198 7.688 1.510 RESID 76 (E): N 131.177 131.177 123.154 8.023 RESID 76 (E): HA 3.995 3.995 4.284 -0.289 RESID 76 (E): C 177.122 177.122 175.917 1.205 RESID 76 (E): CA 56.816 56.816 54.714 2.102 RESID 76 (E): CB 30.668 30.668 33.017 -2.349 RESID 76 (E): H 8.452 8.452 8.022 0.430 RESID 77 (D): N 123.154 123.154 121.225 1.929 RESID 77 (D): HA 4.336 4.336 4.350 -0.014 RESID 77 (D): C 179.545 179.545 177.523 2.022 RESID 77 (D): CA 58.610 58.610 57.326 1.284 RESID 77 (D): CB 39.949 39.949 40.140 -0.191 RESID 77 (D): H 9.067 9.067 8.782 0.285 RESID 78 (K): N 116.055 116.055 120.406 -4.351 RESID 78 (K): HA 4.298 4.298 3.953 0.345 RESID 78 (K): C 176.146 176.146 178.725 -2.579 RESID 78 (K): CA 58.484 58.484 59.677 -1.193 RESID 78 (K): CB 31.840 31.840 32.369 -0.529 RESID 78 (K): H 8.664 8.664 8.329 0.335 RESID 79 (E): N 117.481 117.481 119.114 -1.633 RESID 79 (E): HA 4.447 4.447 4.123 0.324 RESID 79 (E): C 177.666 177.666 179.058 -1.392 RESID 79 (E): CA 55.605 55.605 58.937 -3.332 RESID 79 (E): CB 30.988 30.988 29.739 1.249 RESID 79 (E): H 7.735 7.735 8.185 -0.450 RESID 80 (V): N 121.192 121.192 120.660 0.532 RESID 80 (V): HA 3.243 3.243 3.675 -0.432 RESID 80 (V): C 176.731 176.731 177.712 -0.981 RESID 80 (V): CA 66.875 66.875 66.411 0.464 RESID 80 (V): CB 32.173 32.173 31.210 0.963 RESID 80 (V): H 7.274 7.274 7.745 -0.471 RESID 81 (H): N 112.861 112.861 117.759 -4.898 RESID 81 (H): HA 4.648 4.648 4.263 0.385 RESID 81 (H): C 175.330 175.330 176.640 -1.310 RESID 81 (H): CA 57.747 57.747 59.131 -1.384 RESID 81 (H): CB 29.180 29.180 30.049 -0.869 RESID 81 (H): H 8.157 8.157 7.974 0.183 RESID 82 (K): N 117.850 117.850 116.692 1.158 RESID 82 (K): HA 4.011 4.011 4.106 -0.095 RESID 82 (K): C 177.430 177.430 177.229 0.201 RESID 82 (K): CA 56.591 56.591 57.587 -0.996 RESID 82 (K): CB 33.083 33.083 33.111 -0.028 RESID 82 (K): H 7.264 7.264 7.606 -0.342 RESID 83 (V): N 123.619 123.619 120.144 3.475 RESID 83 (V): HA 3.880 3.880 3.951 -0.071 RESID 83 (V): C 175.239 175.239 175.031 0.208 RESID 83 (V): CA 63.812 63.812 62.414 1.398 RESID 83 (V): CB 31.548 31.548 32.189 -0.641 RESID 83 (V): H 8.126 8.126 7.993 0.133 RESID 84 (K): N 128.994 128.994 125.945 3.049 RESID 84 (K): HA 4.453 4.453 4.725 -0.272 RESID 84 (K): C 174.399 174.399 175.671 -1.272 RESID 84 (K): CA 55.817 55.817 54.570 1.247 RESID 84 (K): CB 34.106 34.106 34.657 -0.551 RESID 84 (K): H 9.031 9.031 8.020 1.011 RESID 85 (V): N 120.723 120.723 123.368 -2.645 RESID 85 (V): HA 4.030 4.030 4.528 -0.498 RESID 85 (V): C 175.482 175.482 174.581 0.901 RESID 85 (V): CA 61.642 61.642 61.383 0.259 RESID 85 (V): CB 32.488 32.488 33.252 -0.764 RESID 85 (V): H 8.299 8.299 9.079 -0.780 RESID 86 (Y): N 126.214 126.214 128.846 -2.632 RESID 86 (Y): HA 4.726 4.726 4.921 -0.195 RESID 86 (Y): C 175.214 175.214 174.882 0.332 RESID 86 (Y): CA 58.540 58.540 55.993 2.547 RESID 86 (Y): CB 41.052 41.052 39.430 1.622 RESID 86 (Y): H 8.077 8.077 8.781 -0.704 RESID 87 (V): N 123.680 123.680 121.416 2.264 RESID 87 (V): HA 4.196 4.196 3.986 0.210 RESID 87 (V): C 174.322 174.322 173.930 0.392 RESID 87 (V): CA 61.901 61.901 60.332 1.569 RESID 87 (V): CB 33.779 33.779 33.567 0.212 RESID 87 (V): H 8.133 8.133 8.873 -0.740 N HA C CA CB H RESID 0 (M): 0.163 -0.293 -0.246 0.348 -1.225 0.008 RESID 1 (M): -1.958 -0.120 0.090 0.512 -0.393 -0.090 RESID 2 (A): -2.753 -0.001 0.855 0.646 -0.043 0.001 RESID 3 (T): -0.863 0.270 1.200 -0.867 0.945 0.049 RESID 4 (S): 0.518 -0.224 -0.210 0.613 0.044 -0.137 RESID 5 (D): 0.153 -0.035 0.437 0.581 -0.267 0.108 RESID 6 (V): -0.061 -0.173 -0.623 0.290 0.027 -0.514 RESID 7 (K): -2.982 ----- ----- -0.295 1.247 -0.429 RESID 8 (P): ----- -0.774 -0.020 -0.075 -0.474 ----- RESID 9 (K): 2.183 -0.191 0.292 0.052 0.567 0.855 RESID 10 (S): -1.697 -0.186 -0.637 -0.299 -1.659 0.018 RESID 11 (I): 0.099 -0.300 0.334 0.340 -0.176 -0.250 RESID 12 (S): 2.565 0.005 0.076 0.086 -0.206 -0.385 RESID 13 (R): -0.287 0.267 1.100 -0.406 0.524 -0.080 RESID 14 (A): -0.625 -0.261 -1.244 0.189 -0.006 0.153 RESID 15 (K): -2.680 0.092 -0.464 -1.058 1.786 -0.007 RESID 16 (K): 0.010 0.115 0.669 -0.689 1.940 -0.032 RESID 17 (W): 1.364 -0.680 -0.212 3.080 -0.817 1.123 RESID 18 (S): 0.341 -0.434 -1.870 -0.096 1.162 -1.605 RESID 19 (E): -2.235 -0.360 -0.740 0.671 -1.080 0.662 RESID 20 (E): -0.638 0.132 0.736 -0.069 0.834 -0.680 RESID 21 (I): 1.541 -0.174 -1.727 -1.016 -0.313 -0.553 RESID 22 (E): 0.278 0.029 -0.367 -1.418 -1.106 -0.735 RESID 23 (N): -3.340 0.162 -0.323 0.110 0.326 -0.480 RESID 24 (L): 1.145 0.439 -0.651 1.373 0.396 0.397 RESID 25 (Y): -1.354 -0.094 -0.383 0.420 -0.718 0.156 RESID 26 (R): 0.223 -0.110 0.905 1.032 -0.943 -0.251 RESID 27 (F): -0.443 -0.271 0.620 2.239 -0.675 -0.420 RESID 28 (Q): 1.805 0.716 3.629 0.236 -1.864 0.388 RESID 29 (Q): 5.112 0.057 -0.669 0.305 1.123 0.824 RESID 30 (A): -0.310 0.265 -1.506 -0.689 0.038 -0.463 RESID 31 (G): 0.506 ----- -0.015 0.578 ----- -0.275 RESID 32 (Y): 1.361 0.120 -1.400 1.131 2.530 0.519 RESID 33 (R): -1.266 -0.083 0.536 3.840 1.385 0.850 RESID 34 (D): -10.147 -0.348 -1.088 -0.497 -1.732 -0.830 RESID 35 (E): -0.267 -1.447 -1.748 -1.381 0.444 -0.562 RESID 36 (I): -0.990 -0.192 1.210 -1.425 -1.381 -2.534 RESID 37 (E): 0.928 0.031 0.121 0.470 0.816 0.555 RESID 38 (Y): -3.132 0.091 -0.675 1.521 1.602 -0.124 RESID 39 (K): -2.415 0.047 0.328 0.801 0.125 -0.193 RESID 40 (Q): 0.203 -0.002 0.266 0.530 0.160 0.072 RESID 41 (V): -0.597 0.138 0.315 0.191 1.074 0.587 RESID 42 (K): -1.125 -0.026 0.298 -1.277 -1.395 0.706 RESID 43 (Q): -0.005 0.009 0.020 -0.161 0.075 -0.030 RESID 44 (V): -4.292 0.130 1.388 0.300 0.448 -0.811 RESID 45 (A): 1.296 -0.238 0.959 0.679 0.471 0.377 RESID 46 (M): -4.183 0.041 -0.521 -0.876 -1.537 -0.082 RESID 47 (V): -1.591 -0.206 -0.033 0.357 0.297 -0.075 RESID 48 (D): -0.550 -0.181 0.555 0.764 0.476 0.287 RESID 49 (R): 2.737 -0.636 1.152 0.038 -0.380 0.307 RESID 50 (W): 3.442 -0.513 ----- 0.036 0.064 0.688 RESID 51 (P): ----- 0.127 1.255 -0.746 -0.012 ----- RESID 52 (E): -2.896 -0.227 0.225 1.971 -0.192 1.286 RESID 53 (T): -3.355 -0.207 0.402 -1.916 -0.822 -0.599 RESID 54 (G): -2.291 ----- 0.860 0.565 ----- -0.197 RESID 55 (Y): 0.272 1.150 1.312 -4.015 -0.586 -0.107 RESID 56 (V): -0.395 -0.395 -2.332 0.196 1.447 -0.767 RESID 57 (K): -1.214 -0.359 -0.947 -0.167 1.374 -0.088 RESID 58 (K): -0.069 0.567 -1.309 -0.251 0.169 -0.698 RESID 59 (L): -0.973 0.105 -0.596 -0.998 0.608 -0.215 RESID 60 (Q): -2.619 0.065 1.198 -1.237 0.669 0.096 RESID 61 (R): 1.719 0.410 0.631 2.103 1.038 0.661 RESID 62 (R): 3.501 -0.253 -0.066 1.500 -0.453 0.814 RESID 63 (D): -1.294 -0.232 0.584 -1.062 -0.944 -0.583 RESID 64 (N): -3.212 -0.160 1.779 0.766 -0.342 -0.771 RESID 65 (T): 1.984 0.107 -0.522 0.953 1.636 0.528 RESID 66 (F): -5.932 0.622 -0.375 -0.039 2.702 0.138 RESID 67 (F): -2.380 -0.109 0.344 -0.412 0.339 0.745 RESID 68 (Y): -3.881 0.379 -0.353 -1.107 1.287 -0.186 RESID 69 (Y): -5.355 0.309 2.034 -0.515 2.220 -0.152 RESID 70 (N): 3.313 -0.006 -0.841 1.328 -0.245 1.157 RESID 71 (K): -1.256 -1.890 -1.833 -0.482 0.231 -0.469 RESID 72 (E): -5.524 0.055 -0.619 -0.328 2.685 -1.089 RESID 73 (R): -2.455 -0.736 -0.579 0.591 0.663 0.645 RESID 74 (E): 5.472 0.315 1.297 0.992 3.677 2.171 RESID 75 (C): 5.528 -0.962 -0.174 0.100 -1.726 1.510 RESID 76 (E): 8.023 -0.289 1.205 2.102 -2.349 0.430 RESID 77 (D): 1.929 -0.014 2.022 1.284 -0.191 0.285 RESID 78 (K): -4.351 0.345 -2.579 -1.193 -0.529 0.335 RESID 79 (E): -1.633 0.324 -1.392 -3.332 1.249 -0.450 RESID 80 (V): 0.532 -0.432 -0.981 0.464 0.963 -0.471 RESID 81 (H): -4.898 0.385 -1.310 -1.384 -0.869 0.183 RESID 82 (K): 1.158 -0.095 0.201 -0.996 -0.028 -0.342 RESID 83 (V): 3.475 -0.071 0.208 1.398 -0.641 0.133 RESID 84 (K): 3.049 -0.272 -1.272 1.247 -0.551 1.011 RESID 85 (V): -2.645 -0.498 0.901 0.259 -0.764 -0.780 RESID 86 (Y): -2.632 -0.195 0.332 2.547 1.622 -0.704 RESID 87 (V): 2.264 0.210 0.392 1.569 0.212 -0.740 DATA CS_STAT_INFO N RMS: 2.849 ppm Count: 86 Average Difference: 0.510 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 90 Average Difference: 0.079 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 86 Average Difference: 0.002 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 89 Average Difference: -0.142 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 87 Average Difference: -0.198 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 86 Average Difference: 0.003 +/- 0.685 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.399 -0.269 RESID -1 (H): CA 54.849 54.849 58.072 -3.224 RESID -1 (H): CB 31.673 31.673 30.179 1.494 RESID 0 (M): N 120.413 120.413 118.486 1.927 RESID 0 (M): HA 4.350 4.350 4.467 -0.117 RESID 0 (M): C 175.829 175.829 175.233 0.596 RESID 0 (M): CA 55.134 55.134 55.369 -0.235 RESID 0 (M): CB 32.391 32.391 33.345 -0.954 RESID 0 (M): H 8.332 8.332 7.905 0.427 RESID 1 (M): N 121.120 121.120 117.933 3.187 RESID 1 (M): HA 4.443 4.443 4.054 0.389 RESID 1 (M): C 175.772 175.772 174.652 1.120 RESID 1 (M): CA 55.446 55.446 55.537 -0.091 RESID 1 (M): CB 32.774 32.774 32.998 -0.224 RESID 1 (M): H 8.287 8.287 8.229 0.058 RESID 2 (A): N 125.673 125.673 126.430 -0.757 RESID 2 (A): HA 4.367 4.367 4.358 0.009 RESID 2 (A): C 177.821 177.821 177.441 0.380 RESID 2 (A): CA 52.568 52.568 52.037 0.531 RESID 2 (A): CB 19.237 19.237 19.612 -0.375 RESID 2 (A): H 8.373 8.373 8.436 -0.063 RESID 3 (T): N 113.038 113.038 115.574 -2.536 RESID 3 (T): HA 4.354 4.354 4.054 0.300 RESID 3 (T): C 174.577 174.577 174.664 -0.087 RESID 3 (T): CA 61.679 61.679 63.460 -1.781 RESID 3 (T): CB 69.864 69.864 68.028 1.835 RESID 3 (T): H 8.099 8.099 8.411 -0.312 RESID 4 (S): N 117.235 117.235 120.468 -3.233 RESID 4 (S): HA 4.440 4.440 4.091 0.349 RESID 4 (S): C 173.887 173.887 173.608 0.279 RESID 4 (S): CA 58.314 58.314 60.298 -1.984 RESID 4 (S): CB 63.951 63.951 62.404 1.547 RESID 4 (S): H 8.238 8.238 8.950 -0.712 RESID 5 (D): N 122.543 122.543 117.940 4.603 RESID 5 (D): HA 4.583 4.583 4.189 0.394 RESID 5 (D): C 175.690 175.690 175.917 -0.227 RESID 5 (D): CA 54.146 54.146 55.233 -1.087 RESID 5 (D): CB 41.166 41.166 39.398 1.768 RESID 5 (D): H 8.321 8.321 7.954 0.367 RESID 6 (V): N 121.235 121.235 118.544 2.691 RESID 6 (V): HA 4.098 4.098 3.854 0.244 RESID 6 (V): C 175.211 175.211 176.205 -0.994 RESID 6 (V): CA 62.322 62.322 64.341 -2.019 RESID 6 (V): CB 32.581 32.581 31.905 0.676 RESID 6 (V): H 7.942 7.942 7.629 0.313 RESID 7 (K): N 125.356 125.356 128.937 -3.581 RESID 7 (K): CA 53.311 53.311 53.246 0.065 RESID 7 (K): CB 33.494 33.494 32.194 1.300 RESID 7 (K): H 8.383 8.383 8.010 0.373 RESID 8 (P): HA 3.959 3.959 4.390 -0.431 RESID 8 (P): C 176.346 176.346 176.279 0.067 RESID 8 (P): CA 62.993 62.993 63.067 -0.074 RESID 8 (P): CB 32.003 32.003 32.380 -0.377 RESID 9 (K): N 122.609 122.609 121.316 1.293 RESID 9 (K): HA 4.287 4.287 4.237 0.050 RESID 9 (K): C 177.164 177.164 176.231 0.933 RESID 9 (K): CA 57.222 57.222 56.836 0.386 RESID 9 (K): CB 33.962 33.962 33.527 0.435 RESID 9 (K): H 9.393 9.393 8.399 0.994 RESID 10 (S): N 111.655 111.655 112.389 -0.734 RESID 10 (S): HA 4.563 4.563 4.639 -0.076 RESID 10 (S): C 171.697 171.697 172.351 -0.654 RESID 10 (S): CA 57.614 57.614 57.931 -0.317 RESID 10 (S): CB 64.687 64.687 65.310 -0.623 RESID 10 (S): H 7.846 7.846 7.754 0.092 RESID 11 (I): N 121.054 121.054 120.293 0.761 RESID 11 (I): HA 4.531 4.531 4.390 0.141 RESID 11 (I): C 175.460 175.460 175.014 0.446 RESID 11 (I): CA 60.794 60.794 61.214 -0.420 RESID 11 (I): CB 41.105 41.105 40.668 0.437 RESID 11 (I): H 8.128 8.128 8.385 -0.257 RESID 12 (S): N 122.340 122.340 121.820 0.520 RESID 12 (S): HA 4.757 4.757 4.842 -0.085 RESID 12 (S): C 172.771 172.771 172.752 0.019 RESID 12 (S): CA 56.498 56.498 57.099 -0.601 RESID 12 (S): CB 65.418 65.418 65.809 -0.391 RESID 12 (S): H 8.782 8.782 9.049 -0.267 RESID 13 (R): N 119.603 119.603 119.821 -0.218 RESID 13 (R): HA 4.876 4.876 4.596 0.280 RESID 13 (R): C 176.720 176.720 175.957 0.763 RESID 13 (R): CA 54.308 54.308 54.497 -0.189 RESID 13 (R): CB 31.754 31.754 31.539 0.215 RESID 13 (R): H 8.374 8.374 8.468 -0.094 RESID 14 (A): N 127.004 127.004 127.756 -0.752 RESID 14 (A): HA 4.110 4.110 4.245 -0.135 RESID 14 (A): C 176.523 176.523 177.274 -0.751 RESID 14 (A): CA 52.542 52.542 53.154 -0.612 RESID 14 (A): CB 20.087 20.087 19.855 0.232 RESID 14 (A): H 8.725 8.725 8.156 0.569 RESID 15 (K): N 117.157 117.157 120.084 -2.927 RESID 15 (K): HA 4.372 4.372 4.387 -0.015 RESID 15 (K): C 176.383 176.383 176.532 -0.149 RESID 15 (K): CA 56.626 56.626 57.712 -1.086 RESID 15 (K): CB 34.610 34.610 33.353 1.256 RESID 15 (K): H 8.518 8.518 8.587 -0.069 RESID 16 (K): N 116.265 116.265 117.086 -0.821 RESID 16 (K): HA 4.575 4.575 4.558 0.017 RESID 16 (K): C 174.584 174.584 174.819 -0.235 RESID 16 (K): CA 54.694 54.694 54.659 0.035 RESID 16 (K): CB 35.604 35.604 35.338 0.266 RESID 16 (K): H 7.429 7.429 7.551 -0.122 RESID 17 (W): N 123.638 123.638 122.477 1.161 RESID 17 (W): HA 3.785 3.785 4.690 -0.905 RESID 17 (W): C 174.781 174.781 174.751 0.030 RESID 17 (W): CA 61.877 61.877 57.370 4.508 RESID 17 (W): CB 28.921 28.921 29.268 -0.347 RESID 17 (W): H 9.412 9.412 8.638 0.774 RESID 18 (S): N 119.926 119.926 120.426 -0.500 RESID 18 (S): HA 3.831 3.831 4.455 -0.624 RESID 18 (S): C 172.100 172.100 174.708 -2.608 RESID 18 (S): CA 56.830 56.830 56.907 -0.076 RESID 18 (S): CB 66.241 66.241 65.140 1.101 RESID 18 (S): H 6.081 6.081 8.414 -2.333 RESID 19 (E): N 120.673 120.673 124.333 -3.660 RESID 19 (E): HA 3.647 3.647 4.154 -0.507 RESID 19 (E): C 177.682 177.682 178.130 -0.448 RESID 19 (E): CA 60.579 60.579 59.636 0.942 RESID 19 (E): CB 28.623 28.623 29.138 -0.515 RESID 19 (E): H 9.355 9.355 9.022 0.333 RESID 20 (E): N 117.979 117.979 119.560 -1.581 RESID 20 (E): HA 4.224 4.224 4.184 0.040 RESID 20 (E): C 179.454 179.454 178.799 0.655 RESID 20 (E): CA 59.251 59.251 58.902 0.349 RESID 20 (E): CB 29.715 29.715 29.279 0.436 RESID 20 (E): H 7.946 7.946 7.691 0.255 RESID 21 (I): N 121.560 121.560 120.421 1.139 RESID 21 (I): HA 3.777 3.777 3.984 -0.207 RESID 21 (I): C 176.700 176.700 178.466 -1.766 RESID 21 (I): CA 61.978 61.978 63.060 -1.083 RESID 21 (I): CB 36.094 36.094 36.731 -0.637 RESID 21 (I): H 7.122 7.122 8.006 -0.884 RESID 22 (E): N 121.372 121.372 120.560 0.812 RESID 22 (E): HA 3.999 3.999 4.074 -0.075 RESID 22 (E): C 178.416 178.416 178.864 -0.448 RESID 22 (E): CA 59.018 59.018 59.627 -0.609 RESID 22 (E): CB 28.152 28.152 29.206 -1.054 RESID 22 (E): H 8.017 8.017 8.582 -0.565 RESID 23 (N): N 114.717 114.717 117.640 -2.923 RESID 23 (N): HA 4.737 4.737 4.604 0.133 RESID 23 (N): C 177.565 177.565 177.896 -0.331 RESID 23 (N): CA 56.364 56.364 56.316 0.048 RESID 23 (N): CB 38.806 38.806 38.707 0.099 RESID 23 (N): H 7.352 7.352 7.967 -0.615 RESID 24 (L): N 122.083 122.083 121.067 1.016 RESID 24 (L): HA 4.403 4.403 4.051 0.352 RESID 24 (L): C 178.487 178.487 179.108 -0.621 RESID 24 (L): CA 59.497 59.497 58.220 1.277 RESID 24 (L): CB 42.235 42.235 41.885 0.350 RESID 24 (L): H 8.232 8.232 8.020 0.212 RESID 25 (Y): N 118.898 118.898 120.251 -1.353 RESID 25 (Y): HA 4.075 4.075 4.158 -0.083 RESID 25 (Y): C 177.164 177.164 177.470 -0.306 RESID 25 (Y): CA 61.541 61.541 61.297 0.244 RESID 25 (Y): CB 37.534 37.534 38.207 -0.673 RESID 25 (Y): H 9.056 9.056 8.956 0.100 RESID 26 (R): N 119.000 119.000 118.629 0.371 RESID 26 (R): HA 3.358 3.358 3.341 0.017 RESID 26 (R): C 179.709 179.709 178.568 1.141 RESID 26 (R): CA 60.269 60.269 59.361 0.908 RESID 26 (R): CB 28.594 28.594 29.332 -0.738 RESID 26 (R): H 7.672 7.672 7.594 0.078 RESID 27 (F): N 119.640 119.640 119.578 0.062 RESID 27 (F): HA 3.870 3.870 4.031 -0.161 RESID 27 (F): C 178.542 178.542 178.001 0.541 RESID 27 (F): CA 64.432 64.432 62.443 1.989 RESID 27 (F): CB 37.960 37.960 38.696 -0.736 RESID 27 (F): H 8.497 8.497 8.375 0.122 RESID 28 (Q): N 120.400 120.400 118.970 1.430 RESID 28 (Q): HA 4.725 4.725 4.214 0.511 RESID 28 (Q): C 182.258 182.258 179.349 2.909 RESID 28 (Q): CA 58.963 58.963 58.759 0.204 RESID 28 (Q): CB 26.761 26.761 28.585 -1.824 RESID 28 (Q): H 8.995 8.995 8.808 0.187 RESID 29 (Q): N 122.649 122.649 118.745 3.904 RESID 29 (Q): HA 3.956 3.956 3.953 0.003 RESID 29 (Q): C 177.046 177.046 177.715 -0.669 RESID 29 (Q): CA 58.229 58.229 58.188 0.041 RESID 29 (Q): CB 29.211 29.211 28.062 1.149 RESID 29 (Q): H 8.728 8.728 8.103 0.625 RESID 30 (A): N 117.672 117.672 117.741 -0.069 RESID 30 (A): HA 4.129 4.129 4.200 -0.071 RESID 30 (A): C 175.371 175.371 177.241 -1.870 RESID 30 (A): CA 52.212 52.212 52.950 -0.738 RESID 30 (A): CB 19.196 19.196 19.341 -0.145 RESID 30 (A): H 7.120 7.120 7.505 -0.385 RESID 31 (G): N 103.200 103.200 103.799 -0.599 RESID 31 (G): C 173.625 173.625 174.179 -0.554 RESID 31 (G): CA 45.308 45.308 44.872 0.436 RESID 31 (G): H 7.474 7.474 7.851 -0.377 RESID 32 (Y): N 121.303 121.303 119.935 1.368 RESID 32 (Y): HA 4.937 4.937 4.674 0.263 RESID 32 (Y): C 174.419 174.419 176.070 -1.651 RESID 32 (Y): CA 56.212 56.212 56.254 -0.042 RESID 32 (Y): CB 42.414 42.414 39.900 2.514 RESID 32 (Y): H 8.403 8.403 8.313 0.090 RESID 33 (R): N 118.245 118.245 119.322 -1.077 RESID 33 (R): HA 3.951 3.951 3.926 0.025 RESID 33 (R): C 175.618 175.618 175.205 0.413 RESID 33 (R): CA 60.574 60.574 56.739 3.835 RESID 33 (R): CB 31.985 31.985 29.994 1.991 RESID 33 (R): H 9.571 9.571 8.535 1.036 RESID 34 (D): N 105.630 105.630 115.755 -10.125 RESID 34 (D): HA 3.823 3.823 4.376 -0.553 RESID 34 (D): C 174.754 174.754 175.649 -0.895 RESID 34 (D): CA 52.265 52.265 52.371 -0.106 RESID 34 (D): CB 39.819 39.819 42.888 -3.069 RESID 34 (D): H 6.995 6.995 7.594 -0.599 RESID 35 (E): N 118.215 118.215 119.880 -1.665 RESID 35 (E): HA 2.903 2.903 3.650 -0.747 RESID 35 (E): C 177.043 177.043 178.277 -1.234 RESID 35 (E): CA 58.601 58.601 59.211 -0.610 RESID 35 (E): CB 30.113 30.113 29.154 0.959 RESID 35 (E): H 7.818 7.818 8.356 -0.538 RESID 36 (I): N 118.404 118.404 120.186 -1.782 RESID 36 (I): HA 3.421 3.421 3.619 -0.198 RESID 36 (I): C 179.143 179.143 177.875 1.268 RESID 36 (I): CA 64.460 64.460 65.299 -0.839 RESID 36 (I): CB 36.502 36.502 37.732 -1.230 RESID 36 (I): H 6.833 6.833 7.869 -1.036 RESID 37 (E): N 120.573 120.573 119.860 0.713 RESID 37 (E): HA 4.006 4.006 4.085 -0.079 RESID 37 (E): C 178.417 178.417 178.629 -0.212 RESID 37 (E): CA 59.424 59.424 59.135 0.289 RESID 37 (E): CB 29.898 29.898 29.183 0.715 RESID 37 (E): H 8.463 8.463 8.019 0.444 RESID 38 (Y): N 117.942 117.942 121.104 -3.162 RESID 38 (Y): HA 3.483 3.483 4.072 -0.589 RESID 38 (Y): C 176.772 176.772 177.670 -0.898 RESID 38 (Y): CA 62.767 62.767 61.529 1.238 RESID 38 (Y): CB 39.979 39.979 38.451 1.528 RESID 38 (Y): H 7.949 7.949 7.961 -0.012 RESID 39 (K): N 115.539 115.539 118.181 -2.642 RESID 39 (K): HA 3.648 3.648 3.631 0.017 RESID 39 (K): C 179.543 179.543 178.970 0.573 RESID 39 (K): CA 60.647 60.647 59.738 0.909 RESID 39 (K): CB 32.223 32.223 32.026 0.197 RESID 39 (K): H 8.287 8.287 8.426 -0.139 RESID 40 (Q): N 118.265 118.265 119.294 -1.029 RESID 40 (Q): HA 4.011 4.011 4.042 -0.031 RESID 40 (Q): C 178.263 178.263 177.766 0.497 RESID 40 (Q): CA 58.753 58.753 58.717 0.036 RESID 40 (Q): CB 28.576 28.576 28.674 -0.098 RESID 40 (Q): H 7.605 7.605 7.629 -0.024 RESID 41 (V): N 118.627 118.627 119.493 -0.866 RESID 41 (V): HA 3.762 3.762 3.792 -0.030 RESID 41 (V): C 178.092 178.092 177.673 0.419 RESID 41 (V): CA 65.709 65.709 65.370 0.339 RESID 41 (V): CB 32.642 32.642 32.129 0.513 RESID 41 (V): H 8.470 8.470 7.781 0.689 RESID 42 (K): N 115.117 115.117 116.585 -1.468 RESID 42 (K): HA 4.250 4.250 4.310 -0.060 RESID 42 (K): C 176.102 176.102 176.077 0.025 RESID 42 (K): CA 53.901 53.901 55.270 -1.369 RESID 42 (K): CB 31.165 31.165 32.551 -1.386 RESID 42 (K): H 8.263 8.263 7.602 0.661 RESID 43 (Q): N 116.108 116.108 116.280 -0.172 RESID 43 (Q): HA 3.968 3.968 4.021 -0.053 RESID 43 (Q): C 175.125 175.125 175.106 0.019 RESID 43 (Q): CA 56.555 56.555 56.817 -0.262 RESID 43 (Q): CB 25.912 25.912 26.047 -0.134 RESID 43 (Q): H 7.717 7.717 7.945 -0.228 RESID 44 (V): N 110.285 110.285 113.152 -2.867 RESID 44 (V): HA 4.558 4.558 4.456 0.102 RESID 44 (V): C 175.431 175.431 174.346 1.085 RESID 44 (V): CA 59.240 59.240 59.340 -0.100 RESID 44 (V): CB 34.732 34.732 33.419 1.313 RESID 44 (V): H 6.817 6.817 7.810 -0.993 RESID 45 (A): N 123.422 123.422 121.977 1.445 RESID 45 (A): HA 4.355 4.355 4.731 -0.376 RESID 45 (A): C 177.543 177.543 175.936 1.607 RESID 45 (A): CA 52.821 52.821 52.155 0.666 RESID 45 (A): CB 19.812 19.812 19.091 0.721 RESID 45 (A): H 8.571 8.571 8.327 0.244 RESID 46 (M): N 114.808 114.808 117.030 -2.222 RESID 46 (M): HA 4.724 4.724 4.836 -0.112 RESID 46 (M): C 173.698 173.698 173.720 -0.022 RESID 46 (M): CA 54.230 54.230 55.083 -0.853 RESID 46 (M): CB 34.793 34.793 34.882 -0.089 RESID 46 (M): H 7.657 7.657 7.601 0.056 RESID 47 (V): N 120.757 120.757 121.166 -0.409 RESID 47 (V): HA 4.279 4.279 4.465 -0.186 RESID 47 (V): C 174.985 174.985 174.766 0.219 RESID 47 (V): CA 61.036 61.036 60.993 0.043 RESID 47 (V): CB 33.826 33.826 34.505 -0.679 RESID 47 (V): H 8.459 8.459 8.349 0.110 RESID 48 (D): N 126.251 126.251 126.105 0.146 RESID 48 (D): HA 4.473 4.473 4.550 -0.077 RESID 48 (D): C 175.819 175.819 175.504 0.315 RESID 48 (D): CA 55.472 55.472 55.229 0.243 RESID 48 (D): CB 42.134 42.134 41.662 0.472 RESID 48 (D): H 8.929 8.929 8.543 0.386 RESID 49 (R): N 122.995 122.995 120.991 2.004 RESID 49 (R): HA 4.759 4.759 5.202 -0.443 RESID 49 (R): C 176.363 176.363 175.531 0.832 RESID 49 (R): CA 54.614 54.614 54.663 -0.049 RESID 49 (R): CB 34.470 34.470 35.298 -0.828 RESID 49 (R): H 8.534 8.534 8.146 0.388 RESID 50 (W): N 125.191 125.191 121.391 3.800 RESID 50 (W): HA 4.664 4.664 5.096 -0.432 RESID 50 (W): CA 55.595 55.595 55.469 0.126 RESID 50 (W): CB 29.113 29.113 29.445 -0.332 RESID 50 (W): H 9.111 9.111 8.250 0.861 RESID 51 (P): HA 4.345 4.345 4.203 0.142 RESID 51 (P): C 178.698 178.698 177.734 0.964 RESID 51 (P): CA 64.574 64.574 65.330 -0.756 RESID 51 (P): CB 32.163 32.163 32.053 0.110 RESID 52 (E): N 116.570 116.570 117.710 -1.140 RESID 52 (E): HA 3.970 3.970 4.164 -0.194 RESID 52 (E): C 178.031 178.031 177.820 0.211 RESID 52 (E): CA 60.758 60.758 58.874 1.884 RESID 52 (E): CB 29.614 29.614 29.455 0.159 RESID 52 (E): H 9.951 9.951 9.027 0.924 RESID 53 (T): N 103.788 103.788 107.198 -3.410 RESID 53 (T): HA 4.135 4.135 4.376 -0.241 RESID 53 (T): C 175.731 175.731 175.268 0.463 RESID 53 (T): CA 60.427 60.427 62.341 -1.914 RESID 53 (T): CB 70.762 70.762 72.049 -1.287 RESID 53 (T): H 7.120 7.120 7.706 -0.586 RESID 54 (G): N 109.195 109.195 111.959 -2.764 RESID 54 (G): C 174.593 174.593 173.352 1.241 RESID 54 (G): CA 45.748 45.748 44.826 0.922 RESID 54 (G): H 8.227 8.227 8.099 0.128 RESID 55 (Y): N 119.038 119.038 118.898 0.140 RESID 55 (Y): HA 5.705 5.705 4.756 0.949 RESID 55 (Y): C 177.556 177.556 175.842 1.714 RESID 55 (Y): CA 53.730 53.730 57.148 -3.418 RESID 55 (Y): CB 38.741 38.741 39.707 -0.966 RESID 55 (Y): H 7.353 7.353 7.353 -0.000 RESID 56 (V): N 120.089 120.089 120.309 -0.220 RESID 56 (V): HA 3.613 3.613 4.014 -0.401 RESID 56 (V): C 174.564 174.564 176.967 -2.403 RESID 56 (V): CA 64.767 64.767 64.153 0.614 RESID 56 (V): CB 32.767 32.767 30.623 2.143 RESID 56 (V): H 8.252 8.252 8.791 -0.539 RESID 57 (K): N 127.233 127.233 128.940 -1.707 RESID 57 (K): HA 4.448 4.448 4.708 -0.260 RESID 57 (K): C 175.256 175.256 176.149 -0.893 RESID 57 (K): CA 57.983 57.983 59.495 -1.512 RESID 57 (K): CB 35.250 35.250 33.623 1.627 RESID 57 (K): H 9.005 9.005 8.786 0.219 RESID 58 (K): N 115.918 115.918 114.219 1.699 RESID 58 (K): HA 5.370 5.370 4.974 0.396 RESID 58 (K): C 174.030 174.030 174.515 -0.485 RESID 58 (K): CA 54.854 54.854 55.114 -0.260 RESID 58 (K): CB 35.823 35.823 36.321 -0.498 RESID 58 (K): H 6.921 6.921 7.495 -0.574 RESID 59 (L): N 121.666 121.666 121.625 0.041 RESID 59 (L): HA 4.649 4.649 4.360 0.289 RESID 59 (L): C 174.451 174.451 174.971 -0.520 RESID 59 (L): CA 53.472 53.472 53.816 -0.344 RESID 59 (L): CB 46.939 46.939 46.002 0.937 RESID 59 (L): H 8.793 8.793 8.405 0.388 RESID 60 (Q): N 121.710 121.710 123.683 -1.973 RESID 60 (Q): HA 4.436 4.436 4.062 0.374 RESID 60 (Q): C 176.636 176.636 175.333 1.303 RESID 60 (Q): CA 54.917 54.917 56.308 -1.391 RESID 60 (Q): CB 30.336 30.336 29.359 0.977 RESID 60 (Q): H 8.879 8.879 8.511 0.368 RESID 61 (R): N 126.172 126.172 124.305 1.867 RESID 61 (R): HA 4.543 4.543 4.680 -0.137 RESID 61 (R): C 178.315 178.315 178.048 0.267 RESID 61 (R): CA 57.573 57.573 55.388 2.185 RESID 61 (R): CB 31.901 31.901 31.107 0.794 RESID 61 (R): H 9.387 9.387 8.571 0.816 RESID 62 (R): N 123.754 123.754 120.122 3.632 RESID 62 (R): HA 3.868 3.868 4.205 -0.337 RESID 62 (R): C 176.508 176.508 176.480 0.028 RESID 62 (R): CA 59.863 59.863 57.876 1.987 RESID 62 (R): CB 29.464 29.464 29.658 -0.194 RESID 62 (R): H 9.385 9.385 8.453 0.932 RESID 63 (D): N 116.155 116.155 117.281 -1.126 RESID 63 (D): HA 4.431 4.431 4.706 -0.275 RESID 63 (D): C 176.163 176.163 175.646 0.517 RESID 63 (D): CA 53.186 53.186 53.824 -0.638 RESID 63 (D): CB 39.756 39.756 40.247 -0.491 RESID 63 (D): H 7.505 7.505 8.145 -0.639 RESID 64 (N): N 110.183 110.183 112.461 -2.278 RESID 64 (N): HA 4.087 4.087 4.274 -0.187 RESID 64 (N): C 175.432 175.432 173.538 1.894 RESID 64 (N): CA 55.430 55.430 54.561 0.869 RESID 64 (N): CB 36.034 36.034 36.494 -0.460 RESID 64 (N): H 7.791 7.791 8.275 -0.484 RESID 65 (T): N 112.736 112.736 110.692 2.044 RESID 65 (T): HA 4.414 4.414 4.419 -0.005 RESID 65 (T): C 173.653 173.653 174.017 -0.364 RESID 65 (T): CA 62.342 62.342 61.148 1.194 RESID 65 (T): CB 70.946 70.946 69.542 1.404 RESID 65 (T): H 7.921 7.921 7.443 0.478 RESID 66 (F): N 118.850 118.850 124.395 -5.545 RESID 66 (F): HA 5.144 5.144 4.425 0.719 RESID 66 (F): C 174.762 174.762 175.194 -0.432 RESID 66 (F): CA 58.479 58.479 58.769 -0.290 RESID 66 (F): CB 42.263 42.263 39.848 2.415 RESID 66 (F): H 8.926 8.926 8.871 0.055 RESID 67 (F): N 124.259 124.259 125.789 -1.530 RESID 67 (F): HA 4.664 4.664 4.778 -0.114 RESID 67 (F): C 173.553 173.553 173.254 0.299 RESID 67 (F): CA 55.904 55.904 56.602 -0.698 RESID 67 (F): CB 42.337 42.337 42.690 -0.353 RESID 67 (F): H 9.142 9.142 8.359 0.783 RESID 68 (Y): N 122.881 122.881 125.143 -2.262 RESID 68 (Y): HA 4.871 4.871 4.527 0.344 RESID 68 (Y): C 174.835 174.835 175.472 -0.637 RESID 68 (Y): CA 57.393 57.393 58.286 -0.893 RESID 68 (Y): CB 40.189 40.189 38.650 1.539 RESID 68 (Y): H 8.064 8.064 8.193 -0.129 RESID 69 (Y): N 118.675 118.675 122.423 -3.748 RESID 69 (Y): HA 5.025 5.025 4.733 0.292 RESID 69 (Y): C 177.181 177.181 175.076 2.105 RESID 69 (Y): CA 56.912 56.912 56.488 0.424 RESID 69 (Y): CB 43.423 43.423 41.303 2.120 RESID 69 (Y): H 8.384 8.384 8.753 -0.369 RESID 70 (N): N 122.917 122.917 118.309 4.608 RESID 70 (N): HA 4.795 4.795 4.792 0.003 RESID 70 (N): C 175.433 175.433 176.126 -0.693 RESID 70 (N): CA 53.359 53.359 52.735 0.624 RESID 70 (N): CB 39.377 39.377 39.904 -0.527 RESID 70 (N): H 9.832 9.832 8.649 1.183 RESID 71 (K): N 123.116 123.116 119.744 3.372 RESID 71 (K): HA 2.239 2.239 4.223 -1.984 RESID 71 (K): C 175.495 175.495 176.865 -1.370 RESID 71 (K): CA 58.421 58.421 57.690 0.732 RESID 71 (K): CB 32.077 32.077 32.081 -0.004 RESID 71 (K): H 8.047 8.047 8.437 -0.390 RESID 72 (E): N 113.242 113.242 119.804 -6.562 RESID 72 (E): HA 4.378 4.378 4.252 0.126 RESID 72 (E): C 175.018 175.018 175.808 -0.790 RESID 72 (E): CA 54.807 54.807 56.180 -1.373 RESID 72 (E): CB 30.432 30.432 30.489 -0.057 RESID 72 (E): H 7.335 7.335 7.686 -0.351 RESID 73 (R): N 118.120 118.120 123.426 -5.306 RESID 73 (R): HA 3.354 3.354 4.479 -1.125 RESID 73 (R): C 175.859 175.859 175.940 -0.081 RESID 73 (R): CA 57.674 57.674 55.792 1.882 RESID 73 (R): CB 31.134 31.134 30.160 0.974 RESID 73 (R): H 8.174 8.174 8.866 -0.692 RESID 74 (E): N 127.360 127.360 123.821 3.539 RESID 74 (E): HA 4.493 4.493 4.646 -0.153 RESID 74 (E): C 176.415 176.415 175.063 1.352 RESID 74 (E): CA 57.061 57.061 55.555 1.506 RESID 74 (E): CB 33.462 33.462 30.681 2.781 RESID 74 (E): H 10.788 10.788 8.803 1.985 RESID 75 (C): N 123.441 123.441 118.746 4.695 RESID 75 (C): HA 3.476 3.476 3.868 -0.392 RESID 75 (C): C 174.198 174.198 173.094 1.104 RESID 75 (C): CA 59.022 59.022 58.914 0.108 RESID 75 (C): CB 26.222 26.222 27.994 -1.772 RESID 75 (C): H 9.198 9.198 8.125 1.073 RESID 76 (E): N 131.177 131.177 124.695 6.482 RESID 76 (E): HA 3.995 3.995 3.968 0.027 RESID 76 (E): C 177.122 177.122 175.986 1.136 RESID 76 (E): CA 56.816 56.816 54.740 2.076 RESID 76 (E): CB 30.668 30.668 31.788 -1.119 RESID 76 (E): H 8.452 8.452 7.724 0.728 RESID 77 (D): N 123.154 123.154 120.740 2.414 RESID 77 (D): HA 4.336 4.336 4.088 0.248 RESID 77 (D): C 179.545 179.545 176.757 2.788 RESID 77 (D): CA 58.610 58.610 56.752 1.858 RESID 77 (D): CB 39.949 39.949 40.197 -0.248 RESID 77 (D): H 9.067 9.067 8.758 0.309 RESID 78 (K): N 116.055 116.055 117.925 -1.870 RESID 78 (K): HA 4.298 4.298 3.868 0.430 RESID 78 (K): C 176.146 176.146 178.538 -2.392 RESID 78 (K): CA 58.484 58.484 58.557 -0.073 RESID 78 (K): CB 31.840 31.840 31.796 0.044 RESID 78 (K): H 8.664 8.664 7.839 0.825 RESID 79 (E): N 117.481 117.481 119.328 -1.847 RESID 79 (E): HA 4.447 4.447 4.048 0.399 RESID 79 (E): C 177.666 177.666 178.619 -0.953 RESID 79 (E): CA 55.605 55.605 58.769 -3.164 RESID 79 (E): CB 30.988 30.988 29.289 1.699 RESID 79 (E): H 7.735 7.735 8.125 -0.390 RESID 80 (V): N 121.192 121.192 118.324 2.868 RESID 80 (V): HA 3.243 3.243 3.716 -0.473 RESID 80 (V): C 176.731 176.731 177.225 -0.494 RESID 80 (V): CA 66.875 66.875 65.825 1.050 RESID 80 (V): CB 32.173 32.173 31.404 0.769 RESID 80 (V): H 7.274 7.274 7.228 0.046 RESID 81 (H): N 112.861 112.861 114.242 -1.381 RESID 81 (H): HA 4.648 4.648 4.361 0.287 RESID 81 (H): C 175.330 175.330 176.586 -1.256 RESID 81 (H): CA 57.747 57.747 57.602 0.145 RESID 81 (H): CB 29.180 29.180 30.182 -1.002 RESID 81 (H): H 8.157 8.157 7.627 0.530 RESID 82 (K): N 117.850 117.850 117.729 0.121 RESID 82 (K): HA 4.011 4.011 4.297 -0.286 RESID 82 (K): C 177.430 177.430 177.321 0.109 RESID 82 (K): CA 56.591 56.591 56.862 -0.271 RESID 82 (K): CB 33.083 33.083 32.785 0.298 RESID 82 (K): H 7.264 7.264 7.554 -0.290 RESID 83 (V): N 123.619 123.619 122.926 0.693 RESID 83 (V): HA 3.880 3.880 3.993 -0.113 RESID 83 (V): C 175.239 175.239 175.175 0.064 RESID 83 (V): CA 63.812 63.812 62.905 0.907 RESID 83 (V): CB 31.548 31.548 32.045 -0.497 RESID 83 (V): H 8.126 8.126 8.067 0.059 RESID 84 (K): N 128.994 128.994 127.646 1.348 RESID 84 (K): HA 4.453 4.453 4.785 -0.332 RESID 84 (K): C 174.399 174.399 174.980 -0.581 RESID 84 (K): CA 55.817 55.817 54.726 1.091 RESID 84 (K): CB 34.106 34.106 34.593 -0.487 RESID 84 (K): H 9.031 9.031 8.066 0.965 RESID 85 (V): N 120.723 120.723 124.086 -3.363 RESID 85 (V): HA 4.030 4.030 4.515 -0.485 RESID 85 (V): C 175.482 175.482 175.281 0.201 RESID 85 (V): CA 61.642 61.642 60.706 0.936 RESID 85 (V): CB 32.488 32.488 34.302 -1.814 RESID 85 (V): H 8.299 8.299 8.632 -0.333 RESID 86 (Y): N 126.214 126.214 127.689 -1.475 RESID 86 (Y): HA 4.726 4.726 4.778 -0.052 RESID 86 (Y): C 175.214 175.214 174.376 0.838 RESID 86 (Y): CA 58.540 58.540 55.537 3.003 RESID 86 (Y): CB 41.052 41.052 39.385 1.667 RESID 86 (Y): H 8.077 8.077 8.854 -0.777 RESID 87 (V): N 123.680 123.680 123.196 0.484 RESID 87 (V): HA 4.196 4.196 4.169 0.027 RESID 87 (V): C 174.322 174.322 173.980 0.342 RESID 87 (V): CA 61.901 61.901 59.350 2.551 RESID 87 (V): CB 33.779 33.779 35.806 -2.027 RESID 87 (V): H 8.133 8.133 8.428 -0.295 N HA C CA CB H RESID 0 (M): 1.927 -0.117 0.596 -0.235 -0.954 0.427 RESID 1 (M): 3.187 0.389 1.120 -0.091 -0.224 0.058 RESID 2 (A): -0.757 0.009 0.380 0.531 -0.375 -0.063 RESID 3 (T): -2.536 0.300 -0.087 -1.781 1.835 -0.312 RESID 4 (S): -3.233 0.349 0.279 -1.984 1.547 -0.712 RESID 5 (D): 4.603 0.394 -0.227 -1.087 1.768 0.367 RESID 6 (V): 2.691 0.244 -0.994 -2.019 0.676 0.313 RESID 7 (K): -3.581 ----- ----- 0.065 1.300 0.373 RESID 8 (P): ----- -0.431 0.067 -0.074 -0.377 ----- RESID 9 (K): 1.293 0.050 0.933 0.386 0.435 0.994 RESID 10 (S): -0.734 -0.076 -0.654 -0.317 -0.623 0.092 RESID 11 (I): 0.761 0.141 0.446 -0.420 0.437 -0.257 RESID 12 (S): 0.520 -0.085 0.019 -0.601 -0.391 -0.267 RESID 13 (R): -0.218 0.280 0.763 -0.189 0.215 -0.094 RESID 14 (A): -0.752 -0.135 -0.751 -0.612 0.232 0.569 RESID 15 (K): -2.927 -0.015 -0.149 -1.086 1.256 -0.069 RESID 16 (K): -0.821 0.017 -0.235 0.035 0.266 -0.122 RESID 17 (W): 1.161 -0.905 0.030 4.508 -0.347 0.774 RESID 18 (S): -0.500 -0.624 -2.608 -0.076 1.101 -2.333 RESID 19 (E): -3.660 -0.507 -0.448 0.942 -0.515 0.333 RESID 20 (E): -1.581 0.040 0.655 0.349 0.436 0.255 RESID 21 (I): 1.139 -0.207 -1.766 -1.083 -0.637 -0.884 RESID 22 (E): 0.812 -0.075 -0.448 -0.609 -1.054 -0.565 RESID 23 (N): -2.923 0.133 -0.331 0.048 0.099 -0.615 RESID 24 (L): 1.016 0.352 -0.621 1.277 0.350 0.212 RESID 25 (Y): -1.353 -0.083 -0.306 0.244 -0.673 0.100 RESID 26 (R): 0.371 0.017 1.141 0.908 -0.738 0.078 RESID 27 (F): 0.062 -0.161 0.541 1.989 -0.736 0.122 RESID 28 (Q): 1.430 0.511 2.909 0.204 -1.824 0.187 RESID 29 (Q): 3.904 0.003 -0.669 0.041 1.149 0.625 RESID 30 (A): -0.069 -0.071 -1.870 -0.738 -0.145 -0.385 RESID 31 (G): -0.599 ----- -0.554 0.436 ----- -0.377 RESID 32 (Y): 1.368 0.263 -1.651 -0.042 2.514 0.090 RESID 33 (R): -1.077 0.025 0.413 3.835 1.991 1.036 RESID 34 (D): -10.125 -0.553 -0.895 -0.106 -3.069 -0.599 RESID 35 (E): -1.665 -0.747 -1.234 -0.610 0.959 -0.538 RESID 36 (I): -1.782 -0.198 1.268 -0.839 -1.230 -1.036 RESID 37 (E): 0.713 -0.079 -0.212 0.289 0.715 0.444 RESID 38 (Y): -3.162 -0.589 -0.898 1.238 1.528 -0.012 RESID 39 (K): -2.642 0.017 0.573 0.909 0.197 -0.139 RESID 40 (Q): -1.029 -0.031 0.497 0.036 -0.098 -0.024 RESID 41 (V): -0.866 -0.030 0.419 0.339 0.513 0.689 RESID 42 (K): -1.468 -0.060 0.025 -1.369 -1.386 0.661 RESID 43 (Q): -0.172 -0.053 0.019 -0.262 -0.134 -0.228 RESID 44 (V): -2.867 0.102 1.085 -0.100 1.313 -0.993 RESID 45 (A): 1.445 -0.376 1.607 0.666 0.721 0.244 RESID 46 (M): -2.222 -0.112 -0.022 -0.853 -0.089 0.056 RESID 47 (V): -0.409 -0.186 0.219 0.043 -0.679 0.110 RESID 48 (D): 0.146 -0.077 0.315 0.243 0.472 0.386 RESID 49 (R): 2.004 -0.443 0.832 -0.049 -0.828 0.388 RESID 50 (W): 3.800 -0.432 ----- 0.126 -0.332 0.861 RESID 51 (P): ----- 0.142 0.964 -0.756 0.110 ----- RESID 52 (E): -1.140 -0.194 0.211 1.884 0.159 0.924 RESID 53 (T): -3.410 -0.241 0.463 -1.914 -1.287 -0.586 RESID 54 (G): -2.764 ----- 1.241 0.922 ----- 0.128 RESID 55 (Y): 0.140 0.949 1.714 -3.418 -0.966 -0.000 RESID 56 (V): -0.220 -0.401 -2.403 0.614 2.143 -0.539 RESID 57 (K): -1.707 -0.260 -0.893 -1.512 1.627 0.219 RESID 58 (K): 1.699 0.396 -0.485 -0.260 -0.498 -0.574 RESID 59 (L): 0.041 0.289 -0.520 -0.344 0.937 0.388 RESID 60 (Q): -1.973 0.374 1.303 -1.391 0.977 0.368 RESID 61 (R): 1.867 -0.137 0.267 2.185 0.794 0.816 RESID 62 (R): 3.632 -0.337 0.028 1.987 -0.194 0.932 RESID 63 (D): -1.126 -0.275 0.517 -0.638 -0.491 -0.639 RESID 64 (N): -2.278 -0.187 1.894 0.869 -0.460 -0.484 RESID 65 (T): 2.044 -0.005 -0.364 1.194 1.404 0.478 RESID 66 (F): -5.545 0.719 -0.432 -0.290 2.415 0.055 RESID 67 (F): -1.530 -0.114 0.299 -0.698 -0.353 0.783 RESID 68 (Y): -2.262 0.344 -0.637 -0.893 1.539 -0.129 RESID 69 (Y): -3.748 0.292 2.105 0.424 2.120 -0.369 RESID 70 (N): 4.608 0.003 -0.693 0.624 -0.527 1.183 RESID 71 (K): 3.372 -1.984 -1.370 0.732 -0.004 -0.390 RESID 72 (E): -6.562 0.126 -0.790 -1.373 -0.057 -0.351 RESID 73 (R): -5.306 -1.125 -0.081 1.882 0.974 -0.692 RESID 74 (E): 3.539 -0.153 1.352 1.506 2.781 1.985 RESID 75 (C): 4.695 -0.392 1.104 0.108 -1.772 1.073 RESID 76 (E): 6.482 0.027 1.136 2.076 -1.119 0.728 RESID 77 (D): 2.414 0.248 2.788 1.858 -0.248 0.309 RESID 78 (K): -1.870 0.430 -2.392 -0.073 0.044 0.825 RESID 79 (E): -1.847 0.399 -0.953 -3.164 1.699 -0.390 RESID 80 (V): 2.868 -0.473 -0.494 1.050 0.769 0.046 RESID 81 (H): -1.381 0.287 -1.256 0.145 -1.002 0.530 RESID 82 (K): 0.121 -0.286 0.109 -0.271 0.298 -0.290 RESID 83 (V): 0.693 -0.113 0.064 0.907 -0.497 0.059 RESID 84 (K): 1.348 -0.332 -0.581 1.091 -0.487 0.965 RESID 85 (V): -3.363 -0.485 0.201 0.936 -1.814 -0.333 RESID 86 (Y): -1.475 -0.052 0.838 3.003 1.667 -0.777 RESID 87 (V): 0.484 0.027 0.342 2.551 -2.027 -0.295 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 86 Average Difference: 0.359 +/- 2.699 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 90 Average Difference: 0.067 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 86 Average Difference: -0.048 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 89 Average Difference: -0.121 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 87 Average Difference: -0.192 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 86 Average Difference: -0.072 +/- 0.622 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.812 -0.682 RESID -1 (H): CA 54.849 54.849 55.272 -0.423 RESID -1 (H): CB 31.673 31.673 30.723 0.950 RESID 0 (M): N 120.413 120.413 121.637 -1.224 RESID 0 (M): HA 4.350 4.350 5.044 -0.694 RESID 0 (M): C 175.829 175.829 175.101 0.728 RESID 0 (M): CA 55.134 55.134 54.392 0.742 RESID 0 (M): CB 32.391 32.391 35.740 -3.349 RESID 0 (M): H 8.332 8.332 9.000 -0.668 RESID 1 (M): N 121.120 121.120 119.929 1.191 RESID 1 (M): HA 4.443 4.443 4.841 -0.398 RESID 1 (M): C 175.772 175.772 174.524 1.248 RESID 1 (M): CA 55.446 55.446 54.634 0.812 RESID 1 (M): CB 32.774 32.774 34.192 -1.418 RESID 1 (M): H 8.287 8.287 8.303 -0.016 RESID 2 (A): N 125.673 125.673 123.866 1.807 RESID 2 (A): HA 4.367 4.367 4.512 -0.145 RESID 2 (A): C 177.821 177.821 177.661 0.160 RESID 2 (A): CA 52.568 52.568 52.351 0.217 RESID 2 (A): CB 19.237 19.237 19.195 0.042 RESID 2 (A): H 8.373 8.373 8.348 0.025 RESID 3 (T): N 113.038 113.038 112.964 0.074 RESID 3 (T): HA 4.354 4.354 4.352 0.002 RESID 3 (T): C 174.577 174.577 175.082 -0.505 RESID 3 (T): CA 61.679 61.679 61.500 0.179 RESID 3 (T): CB 69.864 69.864 69.639 0.225 RESID 3 (T): H 8.099 8.099 7.734 0.365 RESID 4 (S): N 117.235 117.235 114.247 2.988 RESID 4 (S): HA 4.440 4.440 4.351 0.089 RESID 4 (S): C 173.887 173.887 173.961 -0.074 RESID 4 (S): CA 58.314 58.314 59.389 -1.075 RESID 4 (S): CB 63.951 63.951 63.334 0.617 RESID 4 (S): H 8.238 8.238 8.330 -0.092 RESID 5 (D): N 122.543 122.543 122.010 0.533 RESID 5 (D): HA 4.583 4.583 4.703 -0.120 RESID 5 (D): C 175.690 175.690 175.075 0.615 RESID 5 (D): CA 54.146 54.146 53.728 0.418 RESID 5 (D): CB 41.166 41.166 39.921 1.245 RESID 5 (D): H 8.321 8.321 8.054 0.267 RESID 6 (V): N 121.235 121.235 123.571 -2.336 RESID 6 (V): HA 4.098 4.098 4.271 -0.173 RESID 6 (V): C 175.211 175.211 175.910 -0.699 RESID 6 (V): CA 62.322 62.322 60.825 1.497 RESID 6 (V): CB 32.581 32.581 33.506 -0.925 RESID 6 (V): H 7.942 7.942 7.765 0.177 RESID 7 (K): N 125.356 125.356 129.254 -3.898 RESID 7 (K): CA 53.311 53.311 54.100 -0.789 RESID 7 (K): CB 33.494 33.494 31.758 1.736 RESID 7 (K): H 8.383 8.383 8.549 -0.166 RESID 8 (P): HA 3.959 3.959 4.682 -0.723 RESID 8 (P): C 176.346 176.346 176.294 0.052 RESID 8 (P): CA 62.993 62.993 62.999 -0.006 RESID 8 (P): CB 32.003 32.003 32.542 -0.540 RESID 9 (K): N 122.609 122.609 120.428 2.181 RESID 9 (K): HA 4.287 4.287 4.513 -0.226 RESID 9 (K): C 177.164 177.164 176.635 0.529 RESID 9 (K): CA 57.222 57.222 56.697 0.525 RESID 9 (K): CB 33.962 33.962 33.522 0.440 RESID 9 (K): H 9.393 9.393 8.496 0.897 RESID 10 (S): N 111.655 111.655 113.568 -1.913 RESID 10 (S): HA 4.563 4.563 4.724 -0.161 RESID 10 (S): C 171.697 171.697 172.300 -0.603 RESID 10 (S): CA 57.614 57.614 57.964 -0.350 RESID 10 (S): CB 64.687 64.687 66.190 -1.503 RESID 10 (S): H 7.846 7.846 7.780 0.066 RESID 11 (I): N 121.054 121.054 121.055 -0.001 RESID 11 (I): HA 4.531 4.531 4.793 -0.262 RESID 11 (I): C 175.460 175.460 174.666 0.794 RESID 11 (I): CA 60.794 60.794 60.879 -0.085 RESID 11 (I): CB 41.105 41.105 42.050 -0.945 RESID 11 (I): H 8.128 8.128 8.414 -0.286 RESID 12 (S): N 122.340 122.340 119.272 3.068 RESID 12 (S): HA 4.757 4.757 4.816 -0.059 RESID 12 (S): C 172.771 172.771 172.899 -0.128 RESID 12 (S): CA 56.498 56.498 56.137 0.361 RESID 12 (S): CB 65.418 65.418 65.145 0.273 RESID 12 (S): H 8.782 8.782 9.162 -0.380 RESID 13 (R): N 119.603 119.603 120.560 -0.957 RESID 13 (R): HA 4.876 4.876 4.525 0.351 RESID 13 (R): C 176.720 176.720 175.747 0.973 RESID 13 (R): CA 54.308 54.308 54.608 -0.300 RESID 13 (R): CB 31.754 31.754 31.340 0.414 RESID 13 (R): H 8.374 8.374 8.530 -0.156 RESID 14 (A): N 127.004 127.004 127.443 -0.439 RESID 14 (A): HA 4.110 4.110 4.303 -0.193 RESID 14 (A): C 176.523 176.523 177.048 -0.525 RESID 14 (A): CA 52.542 52.542 52.309 0.233 RESID 14 (A): CB 20.087 20.087 19.727 0.360 RESID 14 (A): H 8.725 8.725 8.577 0.148 RESID 15 (K): N 117.157 117.157 119.138 -1.981 RESID 15 (K): HA 4.372 4.372 4.561 -0.189 RESID 15 (K): C 176.383 176.383 176.036 0.347 RESID 15 (K): CA 56.626 56.626 55.356 1.270 RESID 15 (K): CB 34.610 34.610 31.993 2.617 RESID 15 (K): H 8.518 8.518 8.592 -0.074 RESID 16 (K): N 116.265 116.265 118.757 -2.492 RESID 16 (K): HA 4.575 4.575 4.453 0.122 RESID 16 (K): C 174.584 174.584 174.247 0.337 RESID 16 (K): CA 54.694 54.694 55.399 -0.705 RESID 16 (K): CB 35.604 35.604 34.273 1.331 RESID 16 (K): H 7.429 7.429 7.324 0.105 RESID 17 (W): N 123.638 123.638 123.100 0.538 RESID 17 (W): HA 3.785 3.785 4.732 -0.947 RESID 17 (W): C 174.781 174.781 174.997 -0.216 RESID 17 (W): CA 61.877 61.877 57.373 4.504 RESID 17 (W): CB 28.921 28.921 30.149 -1.228 RESID 17 (W): H 9.412 9.412 8.665 0.747 RESID 18 (S): N 119.926 119.926 120.210 -0.284 RESID 18 (S): HA 3.831 3.831 4.089 -0.258 RESID 18 (S): C 172.100 172.100 174.565 -2.465 RESID 18 (S): CA 56.830 56.830 55.910 0.920 RESID 18 (S): CB 66.241 66.241 66.674 -0.433 RESID 18 (S): H 6.081 6.081 7.761 -1.680 RESID 19 (E): N 120.673 120.673 122.113 -1.440 RESID 19 (E): HA 3.647 3.647 3.942 -0.295 RESID 19 (E): C 177.682 177.682 177.817 -0.135 RESID 19 (E): CA 60.579 60.579 59.474 1.105 RESID 19 (E): CB 28.623 28.623 28.889 -0.266 RESID 19 (E): H 9.355 9.355 8.707 0.648 RESID 20 (E): N 117.979 117.979 118.765 -0.786 RESID 20 (E): HA 4.224 4.224 4.088 0.136 RESID 20 (E): C 179.454 179.454 178.516 0.938 RESID 20 (E): CA 59.251 59.251 58.919 0.332 RESID 20 (E): CB 29.715 29.715 29.244 0.471 RESID 20 (E): H 7.946 7.946 7.601 0.345 RESID 21 (I): N 121.560 121.560 120.104 1.456 RESID 21 (I): HA 3.777 3.777 3.897 -0.120 RESID 21 (I): C 176.700 176.700 178.201 -1.501 RESID 21 (I): CA 61.978 61.978 62.678 -0.701 RESID 21 (I): CB 36.094 36.094 36.653 -0.559 RESID 21 (I): H 7.122 7.122 8.246 -1.124 RESID 22 (E): N 121.372 121.372 120.267 1.105 RESID 22 (E): HA 3.999 3.999 4.016 -0.017 RESID 22 (E): C 178.416 178.416 178.728 -0.312 RESID 22 (E): CA 59.018 59.018 59.795 -0.777 RESID 22 (E): CB 28.152 28.152 29.227 -1.075 RESID 22 (E): H 8.017 8.017 8.086 -0.069 RESID 23 (N): N 114.717 114.717 117.724 -3.007 RESID 23 (N): HA 4.737 4.737 4.512 0.225 RESID 23 (N): C 177.565 177.565 177.760 -0.195 RESID 23 (N): CA 56.364 56.364 56.354 0.010 RESID 23 (N): CB 38.806 38.806 38.440 0.366 RESID 23 (N): H 7.352 7.352 7.836 -0.484 RESID 24 (L): N 122.083 122.083 120.689 1.394 RESID 24 (L): HA 4.403 4.403 3.910 0.493 RESID 24 (L): C 178.487 178.487 179.102 -0.615 RESID 24 (L): CA 59.497 59.497 58.066 1.431 RESID 24 (L): CB 42.235 42.235 41.831 0.404 RESID 24 (L): H 8.232 8.232 7.657 0.575 RESID 25 (Y): N 118.898 118.898 120.456 -1.558 RESID 25 (Y): HA 4.075 4.075 4.135 -0.060 RESID 25 (Y): C 177.164 177.164 177.569 -0.405 RESID 25 (Y): CA 61.541 61.541 61.260 0.281 RESID 25 (Y): CB 37.534 37.534 38.264 -0.730 RESID 25 (Y): H 9.056 9.056 8.770 0.286 RESID 26 (R): N 119.000 119.000 118.831 0.169 RESID 26 (R): HA 3.358 3.358 3.577 -0.219 RESID 26 (R): C 179.709 179.709 178.809 0.900 RESID 26 (R): CA 60.269 60.269 59.356 0.913 RESID 26 (R): CB 28.594 28.594 29.517 -0.923 RESID 26 (R): H 7.672 7.672 8.333 -0.661 RESID 27 (F): N 119.640 119.640 120.197 -0.557 RESID 27 (F): HA 3.870 3.870 4.073 -0.203 RESID 27 (F): C 178.542 178.542 177.830 0.712 RESID 27 (F): CA 64.432 64.432 62.190 2.242 RESID 27 (F): CB 37.960 37.960 38.673 -0.713 RESID 27 (F): H 8.497 8.497 8.844 -0.347 RESID 28 (Q): N 120.400 120.400 118.587 1.813 RESID 28 (Q): HA 4.725 4.725 4.008 0.717 RESID 28 (Q): C 182.258 182.258 178.651 3.607 RESID 28 (Q): CA 58.963 58.963 58.691 0.272 RESID 28 (Q): CB 26.761 26.761 28.610 -1.849 RESID 28 (Q): H 8.995 8.995 8.642 0.353 RESID 29 (Q): N 122.649 122.649 117.796 4.853 RESID 29 (Q): HA 3.956 3.956 3.873 0.083 RESID 29 (Q): C 177.046 177.046 177.743 -0.697 RESID 29 (Q): CA 58.229 58.229 58.033 0.196 RESID 29 (Q): CB 29.211 29.211 28.120 1.091 RESID 29 (Q): H 8.728 8.728 7.933 0.795 RESID 30 (A): N 117.672 117.672 118.095 -0.423 RESID 30 (A): HA 4.129 4.129 3.841 0.288 RESID 30 (A): C 175.371 175.371 176.594 -1.223 RESID 30 (A): CA 52.212 52.212 52.881 -0.669 RESID 30 (A): CB 19.196 19.196 18.770 0.426 RESID 30 (A): H 7.120 7.120 7.474 -0.354 RESID 31 (G): N 103.200 103.200 103.169 0.031 RESID 31 (G): C 173.625 173.625 174.511 -0.886 RESID 31 (G): CA 45.308 45.308 44.850 0.458 RESID 31 (G): H 7.474 7.474 7.088 0.386 RESID 32 (Y): N 121.303 121.303 120.168 1.135 RESID 32 (Y): HA 4.937 4.937 4.686 0.251 RESID 32 (Y): C 174.419 174.419 176.146 -1.727 RESID 32 (Y): CA 56.212 56.212 54.812 1.400 RESID 32 (Y): CB 42.414 42.414 39.360 3.054 RESID 32 (Y): H 8.403 8.403 8.005 0.398 RESID 33 (R): N 118.245 118.245 119.474 -1.229 RESID 33 (R): HA 3.951 3.951 3.966 -0.015 RESID 33 (R): C 175.618 175.618 175.489 0.129 RESID 33 (R): CA 60.574 60.574 56.942 3.632 RESID 33 (R): CB 31.985 31.985 30.699 1.286 RESID 33 (R): H 9.571 9.571 8.696 0.875 RESID 34 (D): N 105.630 105.630 114.787 -9.157 RESID 34 (D): HA 3.823 3.823 4.157 -0.334 RESID 34 (D): C 174.754 174.754 175.616 -0.862 RESID 34 (D): CA 52.265 52.265 53.181 -0.916 RESID 34 (D): CB 39.819 39.819 42.426 -2.607 RESID 34 (D): H 6.995 6.995 7.762 -0.767 RESID 35 (E): N 118.215 118.215 118.843 -0.628 RESID 35 (E): HA 2.903 2.903 4.246 -1.343 RESID 35 (E): C 177.043 177.043 178.521 -1.478 RESID 35 (E): CA 58.601 58.601 59.759 -1.158 RESID 35 (E): CB 30.113 30.113 29.653 0.460 RESID 35 (E): H 7.818 7.818 8.288 -0.470 RESID 36 (I): N 118.404 118.404 119.442 -1.038 RESID 36 (I): HA 3.421 3.421 3.635 -0.214 RESID 36 (I): C 179.143 179.143 177.891 1.252 RESID 36 (I): CA 64.460 64.460 65.498 -1.038 RESID 36 (I): CB 36.502 36.502 37.860 -1.358 RESID 36 (I): H 6.833 6.833 7.501 -0.668 RESID 37 (E): N 120.573 120.573 119.933 0.640 RESID 37 (E): HA 4.006 4.006 3.976 0.030 RESID 37 (E): C 178.417 178.417 178.234 0.183 RESID 37 (E): CA 59.424 59.424 58.602 0.821 RESID 37 (E): CB 29.898 29.898 29.015 0.883 RESID 37 (E): H 8.463 8.463 8.175 0.288 RESID 38 (Y): N 117.942 117.942 121.035 -3.093 RESID 38 (Y): HA 3.483 3.483 3.846 -0.363 RESID 38 (Y): C 176.772 176.772 177.612 -0.840 RESID 38 (Y): CA 62.767 62.767 61.462 1.305 RESID 38 (Y): CB 39.979 39.979 38.561 1.418 RESID 38 (Y): H 7.949 7.949 7.983 -0.034 RESID 39 (K): N 115.539 115.539 118.178 -2.639 RESID 39 (K): HA 3.648 3.648 3.658 -0.010 RESID 39 (K): C 179.543 179.543 178.936 0.607 RESID 39 (K): CA 60.647 60.647 59.736 0.911 RESID 39 (K): CB 32.223 32.223 32.035 0.188 RESID 39 (K): H 8.287 8.287 8.480 -0.193 RESID 40 (Q): N 118.265 118.265 119.718 -1.453 RESID 40 (Q): HA 4.011 4.011 4.114 -0.103 RESID 40 (Q): C 178.263 178.263 177.943 0.320 RESID 40 (Q): CA 58.753 58.753 58.561 0.192 RESID 40 (Q): CB 28.576 28.576 28.559 0.017 RESID 40 (Q): H 7.605 7.605 7.495 0.110 RESID 41 (V): N 118.627 118.627 119.176 -0.549 RESID 41 (V): HA 3.762 3.762 3.598 0.164 RESID 41 (V): C 178.092 178.092 177.527 0.565 RESID 41 (V): CA 65.709 65.709 65.863 -0.154 RESID 41 (V): CB 32.642 32.642 31.789 0.853 RESID 41 (V): H 8.470 8.470 7.781 0.689 RESID 42 (K): N 115.117 115.117 116.601 -1.484 RESID 42 (K): HA 4.250 4.250 4.307 -0.057 RESID 42 (K): C 176.102 176.102 175.479 0.623 RESID 42 (K): CA 53.901 53.901 55.234 -1.333 RESID 42 (K): CB 31.165 31.165 32.242 -1.077 RESID 42 (K): H 8.263 8.263 7.568 0.695 RESID 43 (Q): N 116.108 116.108 116.220 -0.112 RESID 43 (Q): HA 3.968 3.968 3.958 0.010 RESID 43 (Q): C 175.125 175.125 175.312 -0.187 RESID 43 (Q): CA 56.555 56.555 56.831 -0.276 RESID 43 (Q): CB 25.912 25.912 25.775 0.137 RESID 43 (Q): H 7.717 7.717 7.826 -0.109 RESID 44 (V): N 110.285 110.285 113.398 -3.113 RESID 44 (V): HA 4.558 4.558 4.414 0.144 RESID 44 (V): C 175.431 175.431 174.503 0.928 RESID 44 (V): CA 59.240 59.240 59.315 -0.074 RESID 44 (V): CB 34.732 34.732 33.261 1.471 RESID 44 (V): H 6.817 6.817 7.715 -0.898 RESID 45 (A): N 123.422 123.422 121.098 2.324 RESID 45 (A): HA 4.355 4.355 4.713 -0.358 RESID 45 (A): C 177.543 177.543 176.134 1.409 RESID 45 (A): CA 52.821 52.821 52.282 0.539 RESID 45 (A): CB 19.812 19.812 18.956 0.856 RESID 45 (A): H 8.571 8.571 7.998 0.573 RESID 46 (M): N 114.808 114.808 116.352 -1.544 RESID 46 (M): HA 4.724 4.724 4.851 -0.127 RESID 46 (M): C 173.698 173.698 174.115 -0.417 RESID 46 (M): CA 54.230 54.230 54.807 -0.577 RESID 46 (M): CB 34.793 34.793 34.766 0.027 RESID 46 (M): H 7.657 7.657 7.821 -0.164 RESID 47 (V): N 120.757 120.757 121.453 -0.696 RESID 47 (V): HA 4.279 4.279 4.531 -0.252 RESID 47 (V): C 174.985 174.985 175.194 -0.209 RESID 47 (V): CA 61.036 61.036 61.081 -0.045 RESID 47 (V): CB 33.826 33.826 34.236 -0.410 RESID 47 (V): H 8.459 8.459 8.294 0.165 RESID 48 (D): N 126.251 126.251 127.180 -0.929 RESID 48 (D): HA 4.473 4.473 4.686 -0.213 RESID 48 (D): C 175.819 175.819 175.322 0.497 RESID 48 (D): CA 55.472 55.472 54.666 0.806 RESID 48 (D): CB 42.134 42.134 41.314 0.820 RESID 48 (D): H 8.929 8.929 8.698 0.231 RESID 49 (R): N 122.995 122.995 120.853 2.142 RESID 49 (R): HA 4.759 4.759 5.220 -0.461 RESID 49 (R): C 176.363 176.363 175.018 1.345 RESID 49 (R): CA 54.614 54.614 54.357 0.257 RESID 49 (R): CB 34.470 34.470 34.575 -0.105 RESID 49 (R): H 8.534 8.534 8.213 0.321 RESID 50 (W): N 125.191 125.191 121.452 3.739 RESID 50 (W): HA 4.664 4.664 5.160 -0.496 RESID 50 (W): CA 55.595 55.595 55.428 0.167 RESID 50 (W): CB 29.113 29.113 29.185 -0.072 RESID 50 (W): H 9.111 9.111 8.337 0.774 RESID 51 (P): HA 4.345 4.345 4.282 0.063 RESID 51 (P): C 178.698 178.698 177.514 1.184 RESID 51 (P): CA 64.574 64.574 65.151 -0.577 RESID 51 (P): CB 32.163 32.163 32.121 0.042 RESID 52 (E): N 116.570 116.570 118.622 -2.052 RESID 52 (E): HA 3.970 3.970 4.196 -0.226 RESID 52 (E): C 178.031 178.031 178.002 0.029 RESID 52 (E): CA 60.758 60.758 58.833 1.925 RESID 52 (E): CB 29.614 29.614 29.382 0.232 RESID 52 (E): H 9.951 9.951 8.860 1.091 RESID 53 (T): N 103.788 103.788 106.852 -3.064 RESID 53 (T): HA 4.135 4.135 4.293 -0.158 RESID 53 (T): C 175.731 175.731 175.222 0.509 RESID 53 (T): CA 60.427 60.427 62.311 -1.884 RESID 53 (T): CB 70.762 70.762 71.334 -0.572 RESID 53 (T): H 7.120 7.120 7.717 -0.597 RESID 54 (G): N 109.195 109.195 111.180 -1.985 RESID 54 (G): C 174.593 174.593 173.812 0.781 RESID 54 (G): CA 45.748 45.748 45.128 0.620 RESID 54 (G): H 8.227 8.227 8.122 0.105 RESID 55 (Y): N 119.038 119.038 119.248 -0.210 RESID 55 (Y): HA 5.705 5.705 4.645 1.060 RESID 55 (Y): C 177.556 177.556 176.238 1.318 RESID 55 (Y): CA 53.730 53.730 57.135 -3.405 RESID 55 (Y): CB 38.741 38.741 39.273 -0.532 RESID 55 (Y): H 7.353 7.353 7.444 -0.091 RESID 56 (V): N 120.089 120.089 122.098 -2.009 RESID 56 (V): HA 3.613 3.613 4.118 -0.505 RESID 56 (V): C 174.564 174.564 177.023 -2.459 RESID 56 (V): CA 64.767 64.767 62.945 1.822 RESID 56 (V): CB 32.767 32.767 31.097 1.670 RESID 56 (V): H 8.252 8.252 8.641 -0.389 RESID 57 (K): N 127.233 127.233 128.116 -0.883 RESID 57 (K): HA 4.448 4.448 4.688 -0.240 RESID 57 (K): C 175.256 175.256 176.541 -1.285 RESID 57 (K): CA 57.983 57.983 59.317 -1.334 RESID 57 (K): CB 35.250 35.250 33.693 1.557 RESID 57 (K): H 9.005 9.005 8.823 0.182 RESID 58 (K): N 115.918 115.918 115.213 0.705 RESID 58 (K): HA 5.370 5.370 4.859 0.511 RESID 58 (K): C 174.030 174.030 174.363 -0.333 RESID 58 (K): CA 54.854 54.854 55.278 -0.424 RESID 58 (K): CB 35.823 35.823 35.987 -0.164 RESID 58 (K): H 6.921 6.921 7.588 -0.667 RESID 59 (L): N 121.666 121.666 121.699 -0.033 RESID 59 (L): HA 4.649 4.649 4.565 0.084 RESID 59 (L): C 174.451 174.451 174.860 -0.409 RESID 59 (L): CA 53.472 53.472 54.214 -0.742 RESID 59 (L): CB 46.939 46.939 46.403 0.536 RESID 59 (L): H 8.793 8.793 8.908 -0.115 RESID 60 (Q): N 121.710 121.710 123.933 -2.223 RESID 60 (Q): HA 4.436 4.436 4.321 0.115 RESID 60 (Q): C 176.636 176.636 175.299 1.337 RESID 60 (Q): CA 54.917 54.917 55.933 -1.016 RESID 60 (Q): CB 30.336 30.336 29.619 0.717 RESID 60 (Q): H 8.879 8.879 8.748 0.131 RESID 61 (R): N 126.172 126.172 124.354 1.818 RESID 61 (R): HA 4.543 4.543 4.059 0.484 RESID 61 (R): C 178.315 178.315 177.481 0.834 RESID 61 (R): CA 57.573 57.573 55.241 2.332 RESID 61 (R): CB 31.901 31.901 30.852 1.049 RESID 61 (R): H 9.387 9.387 8.659 0.728 RESID 62 (R): N 123.754 123.754 120.110 3.644 RESID 62 (R): HA 3.868 3.868 4.299 -0.431 RESID 62 (R): C 176.508 176.508 176.367 0.141 RESID 62 (R): CA 59.863 59.863 58.258 1.605 RESID 62 (R): CB 29.464 29.464 30.057 -0.593 RESID 62 (R): H 9.385 9.385 8.471 0.914 RESID 63 (D): N 116.155 116.155 117.456 -1.301 RESID 63 (D): HA 4.431 4.431 4.700 -0.269 RESID 63 (D): C 176.163 176.163 175.532 0.631 RESID 63 (D): CA 53.186 53.186 53.784 -0.598 RESID 63 (D): CB 39.756 39.756 40.125 -0.369 RESID 63 (D): H 7.505 7.505 8.122 -0.617 RESID 64 (N): N 110.183 110.183 112.487 -2.304 RESID 64 (N): HA 4.087 4.087 4.241 -0.154 RESID 64 (N): C 175.432 175.432 173.627 1.805 RESID 64 (N): CA 55.430 55.430 54.687 0.743 RESID 64 (N): CB 36.034 36.034 36.365 -0.331 RESID 64 (N): H 7.791 7.791 8.386 -0.595 RESID 65 (T): N 112.736 112.736 110.906 1.830 RESID 65 (T): HA 4.414 4.414 4.317 0.097 RESID 65 (T): C 173.653 173.653 174.131 -0.478 RESID 65 (T): CA 62.342 62.342 61.501 0.841 RESID 65 (T): CB 70.946 70.946 69.256 1.690 RESID 65 (T): H 7.921 7.921 7.404 0.517 RESID 66 (F): N 118.850 118.850 124.806 -5.956 RESID 66 (F): HA 5.144 5.144 4.338 0.806 RESID 66 (F): C 174.762 174.762 175.034 -0.272 RESID 66 (F): CA 58.479 58.479 58.852 -0.373 RESID 66 (F): CB 42.263 42.263 39.523 2.740 RESID 66 (F): H 8.926 8.926 8.830 0.096 RESID 67 (F): N 124.259 124.259 126.827 -2.568 RESID 67 (F): HA 4.664 4.664 4.722 -0.058 RESID 67 (F): C 173.553 173.553 173.187 0.366 RESID 67 (F): CA 55.904 55.904 56.225 -0.321 RESID 67 (F): CB 42.337 42.337 41.950 0.387 RESID 67 (F): H 9.142 9.142 8.715 0.427 RESID 68 (Y): N 122.881 122.881 126.845 -3.964 RESID 68 (Y): HA 4.871 4.871 4.486 0.385 RESID 68 (Y): C 174.835 174.835 175.169 -0.334 RESID 68 (Y): CA 57.393 57.393 58.569 -1.176 RESID 68 (Y): CB 40.189 40.189 38.821 1.368 RESID 68 (Y): H 8.064 8.064 8.128 -0.064 RESID 69 (Y): N 118.675 118.675 123.400 -4.725 RESID 69 (Y): HA 5.025 5.025 4.832 0.193 RESID 69 (Y): C 177.181 177.181 175.131 2.050 RESID 69 (Y): CA 56.912 56.912 57.174 -0.262 RESID 69 (Y): CB 43.423 43.423 41.774 1.649 RESID 69 (Y): H 8.384 8.384 8.628 -0.244 RESID 70 (N): N 122.917 122.917 118.972 3.945 RESID 70 (N): HA 4.795 4.795 4.930 -0.135 RESID 70 (N): C 175.433 175.433 176.217 -0.784 RESID 70 (N): CA 53.359 53.359 52.683 0.676 RESID 70 (N): CB 39.377 39.377 40.122 -0.745 RESID 70 (N): H 9.832 9.832 8.808 1.024 RESID 71 (K): N 123.116 123.116 121.333 1.783 RESID 71 (K): HA 2.239 2.239 4.406 -2.167 RESID 71 (K): C 175.495 175.495 177.506 -2.011 RESID 71 (K): CA 58.421 58.421 58.420 0.001 RESID 71 (K): CB 32.077 32.077 32.206 -0.129 RESID 71 (K): H 8.047 8.047 8.742 -0.695 RESID 72 (E): N 113.242 113.242 121.242 -8.000 RESID 72 (E): HA 4.378 4.378 4.336 0.042 RESID 72 (E): C 175.018 175.018 175.728 -0.710 RESID 72 (E): CA 54.807 54.807 55.999 -1.192 RESID 72 (E): CB 30.432 30.432 27.576 2.856 RESID 72 (E): H 7.335 7.335 8.313 -0.978 RESID 73 (R): N 118.120 118.120 120.929 -2.809 RESID 73 (R): HA 3.354 3.354 3.990 -0.636 RESID 73 (R): C 175.859 175.859 176.011 -0.152 RESID 73 (R): CA 57.674 57.674 57.338 0.336 RESID 73 (R): CB 31.134 31.134 30.363 0.771 RESID 73 (R): H 8.174 8.174 8.461 -0.287 RESID 74 (E): N 127.360 127.360 123.419 3.941 RESID 74 (E): HA 4.493 4.493 4.330 0.163 RESID 74 (E): C 176.415 176.415 175.095 1.320 RESID 74 (E): CA 57.061 57.061 55.422 1.639 RESID 74 (E): CB 33.462 33.462 29.583 3.879 RESID 74 (E): H 10.788 10.788 8.444 2.344 RESID 75 (C): N 123.441 123.441 118.989 4.452 RESID 75 (C): HA 3.476 3.476 4.466 -0.990 RESID 75 (C): C 174.198 174.198 173.582 0.616 RESID 75 (C): CA 59.022 59.022 58.112 0.909 RESID 75 (C): CB 26.222 26.222 28.542 -2.320 RESID 75 (C): H 9.198 9.198 7.526 1.672 RESID 76 (E): N 131.177 131.177 124.756 6.421 RESID 76 (E): HA 3.995 3.995 4.297 -0.302 RESID 76 (E): C 177.122 177.122 175.838 1.284 RESID 76 (E): CA 56.816 56.816 54.849 1.967 RESID 76 (E): CB 30.668 30.668 31.820 -1.151 RESID 76 (E): H 8.452 8.452 8.108 0.344 RESID 77 (D): N 123.154 123.154 121.695 1.459 RESID 77 (D): HA 4.336 4.336 4.307 0.029 RESID 77 (D): C 179.545 179.545 177.605 1.940 RESID 77 (D): CA 58.610 58.610 57.410 1.200 RESID 77 (D): CB 39.949 39.949 40.244 -0.295 RESID 77 (D): H 9.067 9.067 8.800 0.267 RESID 78 (K): N 116.055 116.055 118.864 -2.809 RESID 78 (K): HA 4.298 4.298 4.008 0.290 RESID 78 (K): C 176.146 176.146 178.892 -2.746 RESID 78 (K): CA 58.484 58.484 59.352 -0.868 RESID 78 (K): CB 31.840 31.840 32.156 -0.316 RESID 78 (K): H 8.664 8.664 8.133 0.531 RESID 79 (E): N 117.481 117.481 119.092 -1.611 RESID 79 (E): HA 4.447 4.447 4.149 0.298 RESID 79 (E): C 177.666 177.666 178.878 -1.212 RESID 79 (E): CA 55.605 55.605 58.556 -2.951 RESID 79 (E): CB 30.988 30.988 29.454 1.534 RESID 79 (E): H 7.735 7.735 8.375 -0.640 RESID 80 (V): N 121.192 121.192 120.694 0.498 RESID 80 (V): HA 3.243 3.243 3.709 -0.466 RESID 80 (V): C 176.731 176.731 177.502 -0.771 RESID 80 (V): CA 66.875 66.875 66.551 0.324 RESID 80 (V): CB 32.173 32.173 31.126 1.047 RESID 80 (V): H 7.274 7.274 7.647 -0.373 RESID 81 (H): N 112.861 112.861 117.124 -4.263 RESID 81 (H): HA 4.648 4.648 4.312 0.336 RESID 81 (H): C 175.330 175.330 176.935 -1.605 RESID 81 (H): CA 57.747 57.747 59.154 -1.407 RESID 81 (H): CB 29.180 29.180 30.190 -1.010 RESID 81 (H): H 8.157 8.157 7.645 0.512 RESID 82 (K): N 117.850 117.850 116.633 1.217 RESID 82 (K): HA 4.011 4.011 4.232 -0.221 RESID 82 (K): C 177.430 177.430 177.359 0.071 RESID 82 (K): CA 56.591 56.591 58.213 -1.622 RESID 82 (K): CB 33.083 33.083 33.199 -0.116 RESID 82 (K): H 7.264 7.264 7.575 -0.311 RESID 83 (V): N 123.619 123.619 119.408 4.211 RESID 83 (V): HA 3.880 3.880 4.107 -0.227 RESID 83 (V): C 175.239 175.239 174.968 0.271 RESID 83 (V): CA 63.812 63.812 62.299 1.513 RESID 83 (V): CB 31.548 31.548 32.127 -0.579 RESID 83 (V): H 8.126 8.126 8.144 -0.018 RESID 84 (K): N 128.994 128.994 126.132 2.862 RESID 84 (K): HA 4.453 4.453 4.666 -0.213 RESID 84 (K): C 174.399 174.399 175.623 -1.224 RESID 84 (K): CA 55.817 55.817 54.778 1.039 RESID 84 (K): CB 34.106 34.106 34.954 -0.848 RESID 84 (K): H 9.031 9.031 8.321 0.710 RESID 85 (V): N 120.723 120.723 120.382 0.341 RESID 85 (V): HA 4.030 4.030 4.509 -0.479 RESID 85 (V): C 175.482 175.482 174.784 0.698 RESID 85 (V): CA 61.642 61.642 61.309 0.333 RESID 85 (V): CB 32.488 32.488 34.086 -1.598 RESID 85 (V): H 8.299 8.299 9.147 -0.848 RESID 86 (Y): N 126.214 126.214 128.284 -2.070 RESID 86 (Y): HA 4.726 4.726 5.043 -0.317 RESID 86 (Y): C 175.214 175.214 174.904 0.310 RESID 86 (Y): CA 58.540 58.540 55.358 3.182 RESID 86 (Y): CB 41.052 41.052 39.604 1.448 RESID 86 (Y): H 8.077 8.077 8.914 -0.837 RESID 87 (V): N 123.680 123.680 121.849 1.831 RESID 87 (V): HA 4.196 4.196 4.187 0.009 RESID 87 (V): C 174.322 174.322 174.001 0.321 RESID 87 (V): CA 61.901 61.901 59.580 2.321 RESID 87 (V): CB 33.779 33.779 32.621 1.158 RESID 87 (V): H 8.133 8.133 8.751 -0.618 N HA C CA CB H RESID 0 (M): -1.224 -0.694 0.728 0.742 -3.349 -0.668 RESID 1 (M): 1.191 -0.398 1.248 0.812 -1.418 -0.016 RESID 2 (A): 1.807 -0.145 0.160 0.217 0.042 0.025 RESID 3 (T): 0.074 0.002 -0.505 0.179 0.225 0.365 RESID 4 (S): 2.988 0.089 -0.074 -1.075 0.617 -0.092 RESID 5 (D): 0.533 -0.120 0.615 0.418 1.245 0.267 RESID 6 (V): -2.336 -0.173 -0.699 1.497 -0.925 0.177 RESID 7 (K): -3.898 ----- ----- -0.789 1.736 -0.166 RESID 8 (P): ----- -0.723 0.052 -0.006 -0.540 ----- RESID 9 (K): 2.181 -0.226 0.529 0.525 0.440 0.897 RESID 10 (S): -1.913 -0.161 -0.603 -0.350 -1.503 0.066 RESID 11 (I): -0.001 -0.262 0.794 -0.085 -0.945 -0.286 RESID 12 (S): 3.068 -0.059 -0.128 0.361 0.273 -0.380 RESID 13 (R): -0.957 0.351 0.973 -0.300 0.414 -0.156 RESID 14 (A): -0.439 -0.193 -0.525 0.233 0.360 0.148 RESID 15 (K): -1.981 -0.189 0.347 1.270 2.617 -0.074 RESID 16 (K): -2.492 0.122 0.337 -0.705 1.331 0.105 RESID 17 (W): 0.538 -0.947 -0.216 4.504 -1.228 0.747 RESID 18 (S): -0.284 -0.258 -2.465 0.920 -0.433 -1.680 RESID 19 (E): -1.440 -0.295 -0.135 1.105 -0.266 0.648 RESID 20 (E): -0.786 0.136 0.938 0.332 0.471 0.345 RESID 21 (I): 1.456 -0.120 -1.501 -0.701 -0.559 -1.124 RESID 22 (E): 1.105 -0.017 -0.312 -0.777 -1.075 -0.069 RESID 23 (N): -3.007 0.225 -0.195 0.010 0.366 -0.484 RESID 24 (L): 1.394 0.493 -0.615 1.431 0.404 0.575 RESID 25 (Y): -1.558 -0.060 -0.405 0.281 -0.730 0.286 RESID 26 (R): 0.169 -0.219 0.900 0.913 -0.923 -0.661 RESID 27 (F): -0.557 -0.203 0.712 2.242 -0.713 -0.347 RESID 28 (Q): 1.813 0.717 3.607 0.272 -1.849 0.353 RESID 29 (Q): 4.853 0.083 -0.697 0.196 1.091 0.795 RESID 30 (A): -0.423 0.288 -1.223 -0.669 0.426 -0.354 RESID 31 (G): 0.031 ----- -0.886 0.458 ----- 0.386 RESID 32 (Y): 1.135 0.251 -1.727 1.400 3.054 0.398 RESID 33 (R): -1.229 -0.015 0.129 3.632 1.286 0.875 RESID 34 (D): -9.157 -0.334 -0.862 -0.916 -2.607 -0.767 RESID 35 (E): -0.628 -1.343 -1.478 -1.158 0.460 -0.470 RESID 36 (I): -1.038 -0.214 1.252 -1.038 -1.358 -0.668 RESID 37 (E): 0.640 0.030 0.183 0.821 0.883 0.288 RESID 38 (Y): -3.093 -0.363 -0.840 1.305 1.418 -0.034 RESID 39 (K): -2.639 -0.010 0.607 0.911 0.188 -0.193 RESID 40 (Q): -1.453 -0.103 0.320 0.192 0.017 0.110 RESID 41 (V): -0.549 0.164 0.565 -0.154 0.853 0.689 RESID 42 (K): -1.484 -0.057 0.623 -1.333 -1.077 0.695 RESID 43 (Q): -0.112 0.010 -0.187 -0.276 0.137 -0.109 RESID 44 (V): -3.113 0.144 0.928 -0.074 1.471 -0.898 RESID 45 (A): 2.324 -0.358 1.409 0.539 0.856 0.573 RESID 46 (M): -1.544 -0.127 -0.417 -0.577 0.027 -0.164 RESID 47 (V): -0.696 -0.252 -0.209 -0.045 -0.410 0.165 RESID 48 (D): -0.929 -0.213 0.497 0.806 0.820 0.231 RESID 49 (R): 2.142 -0.461 1.345 0.257 -0.105 0.321 RESID 50 (W): 3.739 -0.496 ----- 0.167 -0.072 0.774 RESID 51 (P): ----- 0.063 1.184 -0.577 0.042 ----- RESID 52 (E): -2.052 -0.226 0.029 1.925 0.232 1.091 RESID 53 (T): -3.064 -0.158 0.509 -1.884 -0.572 -0.597 RESID 54 (G): -1.985 ----- 0.781 0.620 ----- 0.105 RESID 55 (Y): -0.210 1.060 1.318 -3.405 -0.532 -0.091 RESID 56 (V): -2.009 -0.505 -2.459 1.822 1.670 -0.389 RESID 57 (K): -0.883 -0.240 -1.285 -1.334 1.557 0.182 RESID 58 (K): 0.705 0.511 -0.333 -0.424 -0.164 -0.667 RESID 59 (L): -0.033 0.084 -0.409 -0.742 0.536 -0.115 RESID 60 (Q): -2.223 0.115 1.337 -1.016 0.717 0.131 RESID 61 (R): 1.818 0.484 0.834 2.332 1.049 0.728 RESID 62 (R): 3.644 -0.431 0.141 1.605 -0.593 0.914 RESID 63 (D): -1.301 -0.269 0.631 -0.598 -0.369 -0.617 RESID 64 (N): -2.304 -0.154 1.805 0.743 -0.331 -0.595 RESID 65 (T): 1.830 0.097 -0.478 0.841 1.690 0.517 RESID 66 (F): -5.956 0.806 -0.272 -0.373 2.740 0.096 RESID 67 (F): -2.568 -0.058 0.366 -0.321 0.387 0.427 RESID 68 (Y): -3.964 0.385 -0.334 -1.176 1.368 -0.064 RESID 69 (Y): -4.725 0.193 2.050 -0.262 1.649 -0.244 RESID 70 (N): 3.945 -0.135 -0.784 0.676 -0.745 1.024 RESID 71 (K): 1.783 -2.167 -2.011 0.001 -0.129 -0.695 RESID 72 (E): -8.000 0.042 -0.710 -1.192 2.856 -0.978 RESID 73 (R): -2.809 -0.636 -0.152 0.336 0.771 -0.287 RESID 74 (E): 3.941 0.163 1.320 1.639 3.879 2.344 RESID 75 (C): 4.452 -0.990 0.616 0.909 -2.320 1.672 RESID 76 (E): 6.421 -0.302 1.284 1.967 -1.151 0.344 RESID 77 (D): 1.459 0.029 1.940 1.200 -0.295 0.267 RESID 78 (K): -2.809 0.290 -2.746 -0.868 -0.316 0.531 RESID 79 (E): -1.611 0.298 -1.212 -2.951 1.534 -0.640 RESID 80 (V): 0.498 -0.466 -0.771 0.324 1.047 -0.373 RESID 81 (H): -4.263 0.336 -1.605 -1.407 -1.010 0.512 RESID 82 (K): 1.217 -0.221 0.071 -1.622 -0.116 -0.311 RESID 83 (V): 4.211 -0.227 0.271 1.513 -0.579 -0.018 RESID 84 (K): 2.862 -0.213 -1.224 1.039 -0.848 0.710 RESID 85 (V): 0.341 -0.479 0.698 0.333 -1.598 -0.848 RESID 86 (Y): -2.070 -0.317 0.310 3.182 1.448 -0.837 RESID 87 (V): 1.831 0.009 0.321 2.321 1.158 -0.618 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 86 Average Difference: 0.368 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 90 Average Difference: 0.110 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 86 Average Difference: -0.046 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 89 Average Difference: -0.255 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 87 Average Difference: -0.196 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 86 Average Difference: -0.047 +/- 0.629 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.226 -0.096 RESID -1 (H): CA 54.849 54.849 57.368 -2.519 RESID -1 (H): CB 31.673 31.673 28.432 3.241 RESID 0 (M): N 120.413 120.413 115.589 4.824 RESID 0 (M): HA 4.350 4.350 4.514 -0.164 RESID 0 (M): C 175.829 175.829 174.471 1.358 RESID 0 (M): CA 55.134 55.134 54.510 0.625 RESID 0 (M): CB 32.391 32.391 35.753 -3.362 RESID 0 (M): H 8.332 8.332 7.566 0.766 RESID 1 (M): N 121.120 121.120 119.587 1.533 RESID 1 (M): HA 4.443 4.443 4.819 -0.376 RESID 1 (M): C 175.772 175.772 175.129 0.643 RESID 1 (M): CA 55.446 55.446 53.441 2.005 RESID 1 (M): CB 32.774 32.774 35.310 -2.536 RESID 1 (M): H 8.287 8.287 8.272 0.015 RESID 2 (A): N 125.673 125.673 123.093 2.580 RESID 2 (A): HA 4.367 4.367 4.148 0.219 RESID 2 (A): C 177.821 177.821 177.930 -0.109 RESID 2 (A): CA 52.568 52.568 53.630 -1.062 RESID 2 (A): CB 19.237 19.237 19.212 0.025 RESID 2 (A): H 8.373 8.373 8.577 -0.204 RESID 3 (T): N 113.038 113.038 115.451 -2.413 RESID 3 (T): HA 4.354 4.354 3.889 0.465 RESID 3 (T): C 174.577 174.577 176.019 -1.442 RESID 3 (T): CA 61.679 61.679 65.471 -3.792 RESID 3 (T): CB 69.864 69.864 67.206 2.658 RESID 3 (T): H 8.099 8.099 8.824 -0.725 RESID 4 (S): N 117.235 117.235 117.462 -0.227 RESID 4 (S): HA 4.440 4.440 4.278 0.162 RESID 4 (S): C 173.887 173.887 174.844 -0.957 RESID 4 (S): CA 58.314 58.314 61.081 -2.767 RESID 4 (S): CB 63.951 63.951 63.375 0.576 RESID 4 (S): H 8.238 8.238 7.989 0.249 RESID 5 (D): N 122.543 122.543 117.961 4.582 RESID 5 (D): HA 4.583 4.583 4.638 -0.055 RESID 5 (D): C 175.690 175.690 175.697 -0.007 RESID 5 (D): CA 54.146 54.146 53.028 1.118 RESID 5 (D): CB 41.166 41.166 40.379 0.787 RESID 5 (D): H 8.321 8.321 7.785 0.536 RESID 6 (V): N 121.235 121.235 121.566 -0.331 RESID 6 (V): HA 4.098 4.098 4.178 -0.080 RESID 6 (V): C 175.211 175.211 175.341 -0.130 RESID 6 (V): CA 62.322 62.322 62.127 0.195 RESID 6 (V): CB 32.581 32.581 32.664 -0.083 RESID 6 (V): H 7.942 7.942 7.408 0.534 RESID 7 (K): N 125.356 125.356 129.674 -4.318 RESID 7 (K): CA 53.311 53.311 53.442 -0.131 RESID 7 (K): CB 33.494 33.494 31.416 2.078 RESID 7 (K): H 8.383 8.383 8.360 0.023 RESID 8 (P): HA 3.959 3.959 4.498 -0.539 RESID 8 (P): C 176.346 176.346 176.070 0.276 RESID 8 (P): CA 62.993 62.993 63.007 -0.014 RESID 8 (P): CB 32.003 32.003 32.453 -0.450 RESID 9 (K): N 122.609 122.609 122.328 0.281 RESID 9 (K): HA 4.287 4.287 4.289 -0.002 RESID 9 (K): C 177.164 177.164 176.611 0.553 RESID 9 (K): CA 57.222 57.222 57.025 0.197 RESID 9 (K): CB 33.962 33.962 33.690 0.272 RESID 9 (K): H 9.393 9.393 8.582 0.811 RESID 10 (S): N 111.655 111.655 112.099 -0.444 RESID 10 (S): HA 4.563 4.563 4.681 -0.118 RESID 10 (S): C 171.697 171.697 172.208 -0.511 RESID 10 (S): CA 57.614 57.614 57.849 -0.235 RESID 10 (S): CB 64.687 64.687 66.485 -1.798 RESID 10 (S): H 7.846 7.846 7.741 0.105 RESID 11 (I): N 121.054 121.054 120.486 0.568 RESID 11 (I): HA 4.531 4.531 4.683 -0.152 RESID 11 (I): C 175.460 175.460 175.250 0.210 RESID 11 (I): CA 60.794 60.794 60.877 -0.083 RESID 11 (I): CB 41.105 41.105 40.677 0.428 RESID 11 (I): H 8.128 8.128 8.426 -0.298 RESID 12 (S): N 122.340 122.340 121.556 0.784 RESID 12 (S): HA 4.757 4.757 4.889 -0.132 RESID 12 (S): C 172.771 172.771 172.811 -0.040 RESID 12 (S): CA 56.498 56.498 56.825 -0.327 RESID 12 (S): CB 65.418 65.418 66.276 -0.858 RESID 12 (S): H 8.782 8.782 9.118 -0.336 RESID 13 (R): N 119.603 119.603 120.028 -0.425 RESID 13 (R): HA 4.876 4.876 4.594 0.282 RESID 13 (R): C 176.720 176.720 175.695 1.025 RESID 13 (R): CA 54.308 54.308 54.758 -0.450 RESID 13 (R): CB 31.754 31.754 31.590 0.164 RESID 13 (R): H 8.374 8.374 8.481 -0.107 RESID 14 (A): N 127.004 127.004 126.912 0.092 RESID 14 (A): HA 4.110 4.110 4.347 -0.237 RESID 14 (A): C 176.523 176.523 176.872 -0.349 RESID 14 (A): CA 52.542 52.542 52.410 0.132 RESID 14 (A): CB 20.087 20.087 20.166 -0.079 RESID 14 (A): H 8.725 8.725 8.414 0.311 RESID 15 (K): N 117.157 117.157 120.121 -2.964 RESID 15 (K): HA 4.372 4.372 4.163 0.209 RESID 15 (K): C 176.383 176.383 176.029 0.354 RESID 15 (K): CA 56.626 56.626 57.491 -0.865 RESID 15 (K): CB 34.610 34.610 33.040 1.570 RESID 15 (K): H 8.518 8.518 8.632 -0.114 RESID 16 (K): N 116.265 116.265 117.056 -0.791 RESID 16 (K): HA 4.575 4.575 4.508 0.067 RESID 16 (K): C 174.584 174.584 174.300 0.284 RESID 16 (K): CA 54.694 54.694 54.861 -0.167 RESID 16 (K): CB 35.604 35.604 34.910 0.694 RESID 16 (K): H 7.429 7.429 7.781 -0.352 RESID 17 (W): N 123.638 123.638 124.835 -1.197 RESID 17 (W): HA 3.785 3.785 4.415 -0.630 RESID 17 (W): C 174.781 174.781 174.799 -0.018 RESID 17 (W): CA 61.877 61.877 59.197 2.680 RESID 17 (W): CB 28.921 28.921 29.849 -0.928 RESID 17 (W): H 9.412 9.412 8.593 0.819 RESID 18 (S): N 119.926 119.926 119.708 0.218 RESID 18 (S): HA 3.831 3.831 4.028 -0.197 RESID 18 (S): C 172.100 172.100 173.419 -1.319 RESID 18 (S): CA 56.830 56.830 56.595 0.235 RESID 18 (S): CB 66.241 66.241 66.056 0.185 RESID 18 (S): H 6.081 6.081 7.437 -1.356 RESID 19 (E): N 120.673 120.673 123.562 -2.889 RESID 19 (E): HA 3.647 3.647 3.856 -0.209 RESID 19 (E): C 177.682 177.682 178.352 -0.670 RESID 19 (E): CA 60.579 60.579 60.092 0.487 RESID 19 (E): CB 28.623 28.623 29.813 -1.190 RESID 19 (E): H 9.355 9.355 8.792 0.563 RESID 20 (E): N 117.979 117.979 118.032 -0.053 RESID 20 (E): HA 4.224 4.224 4.065 0.159 RESID 20 (E): C 179.454 179.454 178.708 0.746 RESID 20 (E): CA 59.251 59.251 59.303 -0.052 RESID 20 (E): CB 29.715 29.715 29.273 0.442 RESID 20 (E): H 7.946 7.946 8.604 -0.658 RESID 21 (I): N 121.560 121.560 120.203 1.357 RESID 21 (I): HA 3.777 3.777 3.802 -0.025 RESID 21 (I): C 176.700 176.700 177.846 -1.146 RESID 21 (I): CA 61.978 61.978 62.948 -0.970 RESID 21 (I): CB 36.094 36.094 36.447 -0.353 RESID 21 (I): H 7.122 7.122 7.677 -0.555 RESID 22 (E): N 121.372 121.372 120.799 0.573 RESID 22 (E): HA 3.999 3.999 4.023 -0.024 RESID 22 (E): C 178.416 178.416 178.877 -0.461 RESID 22 (E): CA 59.018 59.018 60.363 -1.345 RESID 22 (E): CB 28.152 28.152 29.218 -1.066 RESID 22 (E): H 8.017 8.017 8.416 -0.399 RESID 23 (N): N 114.717 114.717 118.118 -3.401 RESID 23 (N): HA 4.737 4.737 4.581 0.156 RESID 23 (N): C 177.565 177.565 177.925 -0.360 RESID 23 (N): CA 56.364 56.364 56.308 0.056 RESID 23 (N): CB 38.806 38.806 38.511 0.295 RESID 23 (N): H 7.352 7.352 7.809 -0.457 RESID 24 (L): N 122.083 122.083 120.886 1.197 RESID 24 (L): HA 4.403 4.403 3.949 0.454 RESID 24 (L): C 178.487 178.487 179.111 -0.624 RESID 24 (L): CA 59.497 59.497 58.203 1.294 RESID 24 (L): CB 42.235 42.235 41.853 0.382 RESID 24 (L): H 8.232 8.232 7.758 0.474 RESID 25 (Y): N 118.898 118.898 120.266 -1.368 RESID 25 (Y): HA 4.075 4.075 4.183 -0.108 RESID 25 (Y): C 177.164 177.164 177.583 -0.419 RESID 25 (Y): CA 61.541 61.541 61.181 0.360 RESID 25 (Y): CB 37.534 37.534 38.279 -0.745 RESID 25 (Y): H 9.056 9.056 9.063 -0.007 RESID 26 (R): N 119.000 119.000 118.743 0.257 RESID 26 (R): HA 3.358 3.358 3.467 -0.109 RESID 26 (R): C 179.709 179.709 178.876 0.833 RESID 26 (R): CA 60.269 60.269 59.554 0.715 RESID 26 (R): CB 28.594 28.594 29.646 -1.052 RESID 26 (R): H 7.672 7.672 7.994 -0.322 RESID 27 (F): N 119.640 119.640 119.954 -0.314 RESID 27 (F): HA 3.870 3.870 4.033 -0.163 RESID 27 (F): C 178.542 178.542 177.909 0.633 RESID 27 (F): CA 64.432 64.432 62.167 2.265 RESID 27 (F): CB 37.960 37.960 38.629 -0.669 RESID 27 (F): H 8.497 8.497 8.896 -0.399 RESID 28 (Q): N 120.400 120.400 118.752 1.648 RESID 28 (Q): HA 4.725 4.725 4.091 0.634 RESID 28 (Q): C 182.258 182.258 179.089 3.169 RESID 28 (Q): CA 58.963 58.963 58.820 0.143 RESID 28 (Q): CB 26.761 26.761 28.714 -1.953 RESID 28 (Q): H 8.995 8.995 8.823 0.172 RESID 29 (Q): N 122.649 122.649 118.595 4.054 RESID 29 (Q): HA 3.956 3.956 3.948 0.008 RESID 29 (Q): C 177.046 177.046 176.575 0.471 RESID 29 (Q): CA 58.229 58.229 58.222 0.007 RESID 29 (Q): CB 29.211 29.211 27.708 1.503 RESID 29 (Q): H 8.728 8.728 8.303 0.425 RESID 30 (A): N 117.672 117.672 117.527 0.145 RESID 30 (A): HA 4.129 4.129 4.212 -0.083 RESID 30 (A): C 175.371 175.371 177.338 -1.967 RESID 30 (A): CA 52.212 52.212 52.364 -0.151 RESID 30 (A): CB 19.196 19.196 19.345 -0.149 RESID 30 (A): H 7.120 7.120 7.149 -0.029 RESID 31 (G): N 103.200 103.200 103.572 -0.372 RESID 31 (G): C 173.625 173.625 173.826 -0.201 RESID 31 (G): CA 45.308 45.308 45.115 0.193 RESID 31 (G): H 7.474 7.474 7.799 -0.325 RESID 32 (Y): N 121.303 121.303 121.043 0.260 RESID 32 (Y): HA 4.937 4.937 4.792 0.145 RESID 32 (Y): C 174.419 174.419 175.691 -1.272 RESID 32 (Y): CA 56.212 56.212 56.275 -0.063 RESID 32 (Y): CB 42.414 42.414 39.806 2.608 RESID 32 (Y): H 8.403 8.403 8.433 -0.030 RESID 33 (R): N 118.245 118.245 120.129 -1.884 RESID 33 (R): HA 3.951 3.951 3.995 -0.044 RESID 33 (R): C 175.618 175.618 174.920 0.698 RESID 33 (R): CA 60.574 60.574 56.851 3.723 RESID 33 (R): CB 31.985 31.985 30.391 1.594 RESID 33 (R): H 9.571 9.571 8.656 0.915 RESID 34 (D): N 105.630 105.630 114.866 -9.236 RESID 34 (D): HA 3.823 3.823 4.158 -0.335 RESID 34 (D): C 174.754 174.754 175.738 -0.984 RESID 34 (D): CA 52.265 52.265 52.763 -0.498 RESID 34 (D): CB 39.819 39.819 41.184 -1.365 RESID 34 (D): H 6.995 6.995 7.741 -0.746 RESID 35 (E): N 118.215 118.215 118.062 0.153 RESID 35 (E): HA 2.903 2.903 4.364 -1.461 RESID 35 (E): C 177.043 177.043 178.641 -1.598 RESID 35 (E): CA 58.601 58.601 60.083 -1.482 RESID 35 (E): CB 30.113 30.113 29.533 0.580 RESID 35 (E): H 7.818 7.818 8.385 -0.567 RESID 36 (I): N 118.404 118.404 119.313 -0.909 RESID 36 (I): HA 3.421 3.421 3.730 -0.309 RESID 36 (I): C 179.143 179.143 178.281 0.862 RESID 36 (I): CA 64.460 64.460 64.934 -0.474 RESID 36 (I): CB 36.502 36.502 37.881 -1.379 RESID 36 (I): H 6.833 6.833 7.513 -0.680 RESID 37 (E): N 120.573 120.573 119.826 0.747 RESID 37 (E): HA 4.006 4.006 4.145 -0.139 RESID 37 (E): C 178.417 178.417 178.667 -0.250 RESID 37 (E): CA 59.424 59.424 59.035 0.389 RESID 37 (E): CB 29.898 29.898 29.255 0.644 RESID 37 (E): H 8.463 8.463 8.253 0.210 RESID 38 (Y): N 117.942 117.942 121.618 -3.676 RESID 38 (Y): HA 3.483 3.483 4.232 -0.749 RESID 38 (Y): C 176.772 176.772 177.823 -1.051 RESID 38 (Y): CA 62.767 62.767 59.808 2.959 RESID 38 (Y): CB 39.979 39.979 38.226 1.753 RESID 38 (Y): H 7.949 7.949 8.207 -0.258 RESID 39 (K): N 115.539 115.539 117.908 -2.369 RESID 39 (K): HA 3.648 3.648 3.600 0.048 RESID 39 (K): C 179.543 179.543 179.116 0.427 RESID 39 (K): CA 60.647 60.647 59.676 0.971 RESID 39 (K): CB 32.223 32.223 31.986 0.236 RESID 39 (K): H 8.287 8.287 8.253 0.034 RESID 40 (Q): N 118.265 118.265 119.475 -1.210 RESID 40 (Q): HA 4.011 4.011 4.061 -0.050 RESID 40 (Q): C 178.263 178.263 178.055 0.208 RESID 40 (Q): CA 58.753 58.753 58.849 -0.096 RESID 40 (Q): CB 28.576 28.576 28.684 -0.108 RESID 40 (Q): H 7.605 7.605 7.675 -0.070 RESID 41 (V): N 118.627 118.627 118.918 -0.291 RESID 41 (V): HA 3.762 3.762 3.831 -0.069 RESID 41 (V): C 178.092 178.092 177.861 0.231 RESID 41 (V): CA 65.709 65.709 65.818 -0.109 RESID 41 (V): CB 32.642 32.642 32.043 0.599 RESID 41 (V): H 8.470 8.470 8.262 0.208 RESID 42 (K): N 115.117 115.117 116.452 -1.335 RESID 42 (K): HA 4.250 4.250 4.497 -0.247 RESID 42 (K): C 176.102 176.102 175.784 0.318 RESID 42 (K): CA 53.901 53.901 54.845 -0.944 RESID 42 (K): CB 31.165 31.165 32.641 -1.476 RESID 42 (K): H 8.263 8.263 7.616 0.647 RESID 43 (Q): N 116.108 116.108 116.911 -0.803 RESID 43 (Q): HA 3.968 3.968 3.993 -0.025 RESID 43 (Q): C 175.125 175.125 175.274 -0.149 RESID 43 (Q): CA 56.555 56.555 56.684 -0.129 RESID 43 (Q): CB 25.912 25.912 26.177 -0.265 RESID 43 (Q): H 7.717 7.717 7.924 -0.207 RESID 44 (V): N 110.285 110.285 112.656 -2.371 RESID 44 (V): HA 4.558 4.558 4.405 0.153 RESID 44 (V): C 175.431 175.431 174.461 0.970 RESID 44 (V): CA 59.240 59.240 59.846 -0.606 RESID 44 (V): CB 34.732 34.732 33.498 1.234 RESID 44 (V): H 6.817 6.817 7.767 -0.950 RESID 45 (A): N 123.422 123.422 121.924 1.498 RESID 45 (A): HA 4.355 4.355 4.609 -0.254 RESID 45 (A): C 177.543 177.543 176.118 1.425 RESID 45 (A): CA 52.821 52.821 51.838 0.983 RESID 45 (A): CB 19.812 19.812 19.212 0.600 RESID 45 (A): H 8.571 8.571 7.999 0.572 RESID 46 (M): N 114.808 114.808 116.924 -2.116 RESID 46 (M): HA 4.724 4.724 4.779 -0.055 RESID 46 (M): C 173.698 173.698 174.017 -0.319 RESID 46 (M): CA 54.230 54.230 54.912 -0.682 RESID 46 (M): CB 34.793 34.793 34.881 -0.088 RESID 46 (M): H 7.657 7.657 7.651 0.006 RESID 47 (V): N 120.757 120.757 122.268 -1.511 RESID 47 (V): HA 4.279 4.279 4.408 -0.129 RESID 47 (V): C 174.985 174.985 175.236 -0.251 RESID 47 (V): CA 61.036 61.036 61.345 -0.309 RESID 47 (V): CB 33.826 33.826 34.324 -0.498 RESID 47 (V): H 8.459 8.459 8.351 0.108 RESID 48 (D): N 126.251 126.251 127.944 -1.693 RESID 48 (D): HA 4.473 4.473 4.649 -0.176 RESID 48 (D): C 175.819 175.819 175.038 0.781 RESID 48 (D): CA 55.472 55.472 54.516 0.956 RESID 48 (D): CB 42.134 42.134 41.382 0.752 RESID 48 (D): H 8.929 8.929 8.728 0.201 RESID 49 (R): N 122.995 122.995 120.616 2.379 RESID 49 (R): HA 4.759 4.759 5.342 -0.583 RESID 49 (R): C 176.363 176.363 175.131 1.232 RESID 49 (R): CA 54.614 54.614 54.422 0.192 RESID 49 (R): CB 34.470 34.470 34.760 -0.290 RESID 49 (R): H 8.534 8.534 8.236 0.298 RESID 50 (W): N 125.191 125.191 121.698 3.493 RESID 50 (W): HA 4.664 4.664 5.184 -0.520 RESID 50 (W): CA 55.595 55.595 55.389 0.206 RESID 50 (W): CB 29.113 29.113 29.171 -0.058 RESID 50 (W): H 9.111 9.111 8.385 0.726 RESID 51 (P): HA 4.345 4.345 4.257 0.088 RESID 51 (P): C 178.698 178.698 177.374 1.324 RESID 51 (P): CA 64.574 64.574 65.272 -0.698 RESID 51 (P): CB 32.163 32.163 32.081 0.081 RESID 52 (E): N 116.570 116.570 118.677 -2.107 RESID 52 (E): HA 3.970 3.970 4.184 -0.214 RESID 52 (E): C 178.031 178.031 177.835 0.196 RESID 52 (E): CA 60.758 60.758 58.800 1.958 RESID 52 (E): CB 29.614 29.614 29.683 -0.070 RESID 52 (E): H 9.951 9.951 8.874 1.077 RESID 53 (T): N 103.788 103.788 108.108 -4.320 RESID 53 (T): HA 4.135 4.135 4.381 -0.246 RESID 53 (T): C 175.731 175.731 175.368 0.363 RESID 53 (T): CA 60.427 60.427 62.084 -1.657 RESID 53 (T): CB 70.762 70.762 70.767 -0.005 RESID 53 (T): H 7.120 7.120 7.696 -0.576 RESID 54 (G): N 109.195 109.195 110.979 -1.784 RESID 54 (G): C 174.593 174.593 173.826 0.767 RESID 54 (G): CA 45.748 45.748 45.257 0.491 RESID 54 (G): H 8.227 8.227 8.278 -0.051 RESID 55 (Y): N 119.038 119.038 118.780 0.258 RESID 55 (Y): HA 5.705 5.705 4.531 1.174 RESID 55 (Y): C 177.556 177.556 176.677 0.879 RESID 55 (Y): CA 53.730 53.730 57.832 -4.102 RESID 55 (Y): CB 38.741 38.741 39.535 -0.794 RESID 55 (Y): H 7.353 7.353 7.415 -0.062 RESID 56 (V): N 120.089 120.089 121.348 -1.259 RESID 56 (V): HA 3.613 3.613 3.938 -0.325 RESID 56 (V): C 174.564 174.564 176.664 -2.100 RESID 56 (V): CA 64.767 64.767 64.596 0.171 RESID 56 (V): CB 32.767 32.767 31.763 1.004 RESID 56 (V): H 8.252 8.252 9.109 -0.857 RESID 57 (K): N 127.233 127.233 128.312 -1.079 RESID 57 (K): HA 4.448 4.448 4.700 -0.252 RESID 57 (K): C 175.256 175.256 176.281 -1.025 RESID 57 (K): CA 57.983 57.983 59.231 -1.248 RESID 57 (K): CB 35.250 35.250 33.543 1.707 RESID 57 (K): H 9.005 9.005 9.247 -0.242 RESID 58 (K): N 115.918 115.918 113.907 2.011 RESID 58 (K): HA 5.370 5.370 5.141 0.229 RESID 58 (K): C 174.030 174.030 174.299 -0.269 RESID 58 (K): CA 54.854 54.854 55.080 -0.226 RESID 58 (K): CB 35.823 35.823 36.342 -0.519 RESID 58 (K): H 6.921 6.921 7.528 -0.607 RESID 59 (L): N 121.666 121.666 121.624 0.042 RESID 59 (L): HA 4.649 4.649 4.119 0.530 RESID 59 (L): C 174.451 174.451 174.681 -0.230 RESID 59 (L): CA 53.472 53.472 53.622 -0.150 RESID 59 (L): CB 46.939 46.939 45.519 1.420 RESID 59 (L): H 8.793 8.793 8.538 0.255 RESID 60 (Q): N 121.710 121.710 124.188 -2.478 RESID 60 (Q): HA 4.436 4.436 4.179 0.257 RESID 60 (Q): C 176.636 176.636 175.318 1.318 RESID 60 (Q): CA 54.917 54.917 55.854 -0.937 RESID 60 (Q): CB 30.336 30.336 29.136 1.200 RESID 60 (Q): H 8.879 8.879 8.106 0.773 RESID 61 (R): N 126.172 126.172 124.608 1.564 RESID 61 (R): HA 4.543 4.543 4.622 -0.079 RESID 61 (R): C 178.315 178.315 177.813 0.502 RESID 61 (R): CA 57.573 57.573 55.792 1.781 RESID 61 (R): CB 31.901 31.901 30.998 0.903 RESID 61 (R): H 9.387 9.387 8.686 0.701 RESID 62 (R): N 123.754 123.754 120.623 3.131 RESID 62 (R): HA 3.868 3.868 4.096 -0.228 RESID 62 (R): C 176.508 176.508 176.320 0.188 RESID 62 (R): CA 59.863 59.863 58.302 1.561 RESID 62 (R): CB 29.464 29.464 29.933 -0.469 RESID 62 (R): H 9.385 9.385 8.611 0.774 RESID 63 (D): N 116.155 116.155 118.192 -2.037 RESID 63 (D): HA 4.431 4.431 4.693 -0.262 RESID 63 (D): C 176.163 176.163 175.307 0.856 RESID 63 (D): CA 53.186 53.186 53.756 -0.570 RESID 63 (D): CB 39.756 39.756 40.155 -0.399 RESID 63 (D): H 7.505 7.505 8.219 -0.714 RESID 64 (N): N 110.183 110.183 113.975 -3.792 RESID 64 (N): HA 4.087 4.087 4.263 -0.176 RESID 64 (N): C 175.432 175.432 173.620 1.812 RESID 64 (N): CA 55.430 55.430 54.333 1.097 RESID 64 (N): CB 36.034 36.034 36.226 -0.192 RESID 64 (N): H 7.791 7.791 8.263 -0.472 RESID 65 (T): N 112.736 112.736 110.255 2.481 RESID 65 (T): HA 4.414 4.414 4.592 -0.178 RESID 65 (T): C 173.653 173.653 173.689 -0.036 RESID 65 (T): CA 62.342 62.342 60.475 1.867 RESID 65 (T): CB 70.946 70.946 70.999 -0.053 RESID 65 (T): H 7.921 7.921 7.225 0.696 RESID 66 (F): N 118.850 118.850 125.101 -6.251 RESID 66 (F): HA 5.144 5.144 4.388 0.756 RESID 66 (F): C 174.762 174.762 174.882 -0.120 RESID 66 (F): CA 58.479 58.479 58.708 -0.229 RESID 66 (F): CB 42.263 42.263 39.501 2.762 RESID 66 (F): H 8.926 8.926 8.966 -0.040 RESID 67 (F): N 124.259 124.259 126.761 -2.502 RESID 67 (F): HA 4.664 4.664 4.798 -0.134 RESID 67 (F): C 173.553 173.553 173.098 0.455 RESID 67 (F): CA 55.904 55.904 56.274 -0.370 RESID 67 (F): CB 42.337 42.337 42.422 -0.084 RESID 67 (F): H 9.142 9.142 8.250 0.892 RESID 68 (Y): N 122.881 122.881 126.439 -3.558 RESID 68 (Y): HA 4.871 4.871 4.579 0.292 RESID 68 (Y): C 174.835 174.835 175.156 -0.321 RESID 68 (Y): CA 57.393 57.393 58.023 -0.630 RESID 68 (Y): CB 40.189 40.189 38.967 1.222 RESID 68 (Y): H 8.064 8.064 8.087 -0.023 RESID 69 (Y): N 118.675 118.675 124.123 -5.448 RESID 69 (Y): HA 5.025 5.025 4.781 0.244 RESID 69 (Y): C 177.181 177.181 175.479 1.702 RESID 69 (Y): CA 56.912 56.912 57.401 -0.489 RESID 69 (Y): CB 43.423 43.423 40.960 2.463 RESID 69 (Y): H 8.384 8.384 8.477 -0.093 RESID 70 (N): N 122.917 122.917 119.235 3.682 RESID 70 (N): HA 4.795 4.795 4.849 -0.054 RESID 70 (N): C 175.433 175.433 175.815 -0.382 RESID 70 (N): CA 53.359 53.359 51.882 1.477 RESID 70 (N): CB 39.377 39.377 39.514 -0.138 RESID 70 (N): H 9.832 9.832 8.648 1.184 RESID 71 (K): N 123.116 123.116 124.190 -1.074 RESID 71 (K): HA 2.239 2.239 4.237 -1.998 RESID 71 (K): C 175.495 175.495 177.968 -2.473 RESID 71 (K): CA 58.421 58.421 58.586 -0.165 RESID 71 (K): CB 32.077 32.077 32.081 -0.004 RESID 71 (K): H 8.047 8.047 8.680 -0.633 RESID 72 (E): N 113.242 113.242 120.726 -7.484 RESID 72 (E): HA 4.378 4.378 4.339 0.039 RESID 72 (E): C 175.018 175.018 175.728 -0.710 RESID 72 (E): CA 54.807 54.807 55.595 -0.788 RESID 72 (E): CB 30.432 30.432 28.248 2.183 RESID 72 (E): H 7.335 7.335 8.605 -1.270 RESID 73 (R): N 118.120 118.120 119.933 -1.813 RESID 73 (R): HA 3.354 3.354 3.974 -0.620 RESID 73 (R): C 175.859 175.859 176.798 -0.939 RESID 73 (R): CA 57.674 57.674 57.195 0.479 RESID 73 (R): CB 31.134 31.134 30.194 0.940 RESID 73 (R): H 8.174 8.174 7.728 0.446 RESID 74 (E): N 127.360 127.360 123.040 4.320 RESID 74 (E): HA 4.493 4.493 4.256 0.237 RESID 74 (E): C 176.415 176.415 175.246 1.169 RESID 74 (E): CA 57.061 57.061 55.598 1.463 RESID 74 (E): CB 33.462 33.462 29.720 3.742 RESID 74 (E): H 10.788 10.788 8.457 2.331 RESID 75 (C): N 123.441 123.441 118.778 4.663 RESID 75 (C): HA 3.476 3.476 4.201 -0.725 RESID 75 (C): C 174.198 174.198 173.829 0.369 RESID 75 (C): CA 59.022 59.022 57.391 1.631 RESID 75 (C): CB 26.222 26.222 29.325 -3.103 RESID 75 (C): H 9.198 9.198 7.440 1.758 RESID 76 (E): N 131.177 131.177 124.739 6.438 RESID 76 (E): HA 3.995 3.995 4.339 -0.344 RESID 76 (E): C 177.122 177.122 175.639 1.483 RESID 76 (E): CA 56.816 56.816 54.784 2.032 RESID 76 (E): CB 30.668 30.668 32.145 -1.477 RESID 76 (E): H 8.452 8.452 8.323 0.129 RESID 77 (D): N 123.154 123.154 121.773 1.381 RESID 77 (D): HA 4.336 4.336 4.418 -0.082 RESID 77 (D): C 179.545 179.545 177.479 2.066 RESID 77 (D): CA 58.610 58.610 57.308 1.302 RESID 77 (D): CB 39.949 39.949 40.768 -0.819 RESID 77 (D): H 9.067 9.067 8.854 0.213 RESID 78 (K): N 116.055 116.055 118.701 -2.646 RESID 78 (K): HA 4.298 4.298 4.011 0.287 RESID 78 (K): C 176.146 176.146 178.744 -2.598 RESID 78 (K): CA 58.484 58.484 59.322 -0.838 RESID 78 (K): CB 31.840 31.840 32.386 -0.546 RESID 78 (K): H 8.664 8.664 8.246 0.418 RESID 79 (E): N 117.481 117.481 119.575 -2.094 RESID 79 (E): HA 4.447 4.447 4.195 0.252 RESID 79 (E): C 177.666 177.666 179.052 -1.386 RESID 79 (E): CA 55.605 55.605 58.871 -3.266 RESID 79 (E): CB 30.988 30.988 29.566 1.422 RESID 79 (E): H 7.735 7.735 8.471 -0.736 RESID 80 (V): N 121.192 121.192 120.473 0.719 RESID 80 (V): HA 3.243 3.243 3.623 -0.380 RESID 80 (V): C 176.731 176.731 177.887 -1.156 RESID 80 (V): CA 66.875 66.875 66.698 0.177 RESID 80 (V): CB 32.173 32.173 31.789 0.384 RESID 80 (V): H 7.274 7.274 7.671 -0.397 RESID 81 (H): N 112.861 112.861 115.604 -2.743 RESID 81 (H): HA 4.648 4.648 4.348 0.300 RESID 81 (H): C 175.330 175.330 176.740 -1.410 RESID 81 (H): CA 57.747 57.747 59.755 -2.009 RESID 81 (H): CB 29.180 29.180 30.036 -0.856 RESID 81 (H): H 8.157 8.157 7.858 0.299 RESID 82 (K): N 117.850 117.850 118.213 -0.363 RESID 82 (K): HA 4.011 4.011 4.243 -0.232 RESID 82 (K): C 177.430 177.430 177.468 -0.038 RESID 82 (K): CA 56.591 56.591 57.323 -0.732 RESID 82 (K): CB 33.083 33.083 32.386 0.697 RESID 82 (K): H 7.264 7.264 7.598 -0.334 RESID 83 (V): N 123.619 123.619 122.122 1.497 RESID 83 (V): HA 3.880 3.880 4.040 -0.160 RESID 83 (V): C 175.239 175.239 175.076 0.163 RESID 83 (V): CA 63.812 63.812 62.972 0.840 RESID 83 (V): CB 31.548 31.548 32.793 -1.245 RESID 83 (V): H 8.126 8.126 7.808 0.318 RESID 84 (K): N 128.994 128.994 126.227 2.767 RESID 84 (K): HA 4.453 4.453 4.879 -0.426 RESID 84 (K): C 174.399 174.399 175.509 -1.110 RESID 84 (K): CA 55.817 55.817 54.477 1.339 RESID 84 (K): CB 34.106 34.106 35.320 -1.214 RESID 84 (K): H 9.031 9.031 7.970 1.061 RESID 85 (V): N 120.723 120.723 120.953 -0.230 RESID 85 (V): HA 4.030 4.030 4.596 -0.566 RESID 85 (V): C 175.482 175.482 174.415 1.067 RESID 85 (V): CA 61.642 61.642 61.252 0.390 RESID 85 (V): CB 32.488 32.488 34.575 -2.087 RESID 85 (V): H 8.299 8.299 9.177 -0.878 RESID 86 (Y): N 126.214 126.214 128.038 -1.824 RESID 86 (Y): HA 4.726 4.726 5.151 -0.425 RESID 86 (Y): C 175.214 175.214 174.435 0.779 RESID 86 (Y): CA 58.540 58.540 56.297 2.243 RESID 86 (Y): CB 41.052 41.052 39.548 1.504 RESID 86 (Y): H 8.077 8.077 8.822 -0.745 RESID 87 (V): N 123.680 123.680 124.344 -0.664 RESID 87 (V): HA 4.196 4.196 4.142 0.054 RESID 87 (V): C 174.322 174.322 174.662 -0.340 RESID 87 (V): CA 61.901 61.901 59.325 2.576 RESID 87 (V): CB 33.779 33.779 35.273 -1.494 RESID 87 (V): H 8.133 8.133 8.669 -0.536 N HA C CA CB H RESID 0 (M): 4.824 -0.164 1.358 0.625 -3.362 0.766 RESID 1 (M): 1.533 -0.376 0.643 2.005 -2.536 0.015 RESID 2 (A): 2.580 0.219 -0.109 -1.062 0.025 -0.204 RESID 3 (T): -2.413 0.465 -1.442 -3.792 2.658 -0.725 RESID 4 (S): -0.227 0.162 -0.957 -2.767 0.576 0.249 RESID 5 (D): 4.582 -0.055 -0.007 1.118 0.787 0.536 RESID 6 (V): -0.331 -0.080 -0.130 0.195 -0.083 0.534 RESID 7 (K): -4.318 ----- ----- -0.131 2.078 0.023 RESID 8 (P): ----- -0.539 0.276 -0.014 -0.450 ----- RESID 9 (K): 0.281 -0.002 0.553 0.197 0.272 0.811 RESID 10 (S): -0.444 -0.118 -0.511 -0.235 -1.798 0.105 RESID 11 (I): 0.568 -0.152 0.210 -0.083 0.428 -0.298 RESID 12 (S): 0.784 -0.132 -0.040 -0.327 -0.858 -0.336 RESID 13 (R): -0.425 0.282 1.025 -0.450 0.164 -0.107 RESID 14 (A): 0.092 -0.237 -0.349 0.132 -0.079 0.311 RESID 15 (K): -2.964 0.209 0.354 -0.865 1.570 -0.114 RESID 16 (K): -0.791 0.067 0.284 -0.167 0.694 -0.352 RESID 17 (W): -1.197 -0.630 -0.018 2.680 -0.928 0.819 RESID 18 (S): 0.218 -0.197 -1.319 0.235 0.185 -1.356 RESID 19 (E): -2.889 -0.209 -0.670 0.487 -1.190 0.563 RESID 20 (E): -0.053 0.159 0.746 -0.052 0.442 -0.658 RESID 21 (I): 1.357 -0.025 -1.146 -0.970 -0.353 -0.555 RESID 22 (E): 0.573 -0.024 -0.461 -1.345 -1.066 -0.399 RESID 23 (N): -3.401 0.156 -0.360 0.056 0.295 -0.457 RESID 24 (L): 1.197 0.454 -0.624 1.294 0.382 0.474 RESID 25 (Y): -1.368 -0.108 -0.419 0.360 -0.745 -0.007 RESID 26 (R): 0.257 -0.109 0.833 0.715 -1.052 -0.322 RESID 27 (F): -0.314 -0.163 0.633 2.265 -0.669 -0.399 RESID 28 (Q): 1.648 0.634 3.169 0.143 -1.953 0.172 RESID 29 (Q): 4.054 0.008 0.471 0.007 1.503 0.425 RESID 30 (A): 0.145 -0.083 -1.967 -0.151 -0.149 -0.029 RESID 31 (G): -0.372 ----- -0.201 0.193 ----- -0.325 RESID 32 (Y): 0.260 0.145 -1.272 -0.063 2.608 -0.030 RESID 33 (R): -1.884 -0.044 0.698 3.723 1.594 0.915 RESID 34 (D): -9.236 -0.335 -0.984 -0.498 -1.365 -0.746 RESID 35 (E): 0.153 -1.461 -1.598 -1.482 0.580 -0.567 RESID 36 (I): -0.909 -0.309 0.862 -0.474 -1.379 -0.680 RESID 37 (E): 0.747 -0.139 -0.250 0.389 0.644 0.210 RESID 38 (Y): -3.676 -0.749 -1.051 2.959 1.753 -0.258 RESID 39 (K): -2.369 0.048 0.427 0.971 0.236 0.034 RESID 40 (Q): -1.210 -0.050 0.208 -0.096 -0.108 -0.070 RESID 41 (V): -0.291 -0.069 0.231 -0.109 0.599 0.208 RESID 42 (K): -1.335 -0.247 0.318 -0.944 -1.476 0.647 RESID 43 (Q): -0.803 -0.025 -0.149 -0.129 -0.265 -0.207 RESID 44 (V): -2.371 0.153 0.970 -0.606 1.234 -0.950 RESID 45 (A): 1.498 -0.254 1.425 0.983 0.600 0.572 RESID 46 (M): -2.116 -0.055 -0.319 -0.682 -0.088 0.006 RESID 47 (V): -1.511 -0.129 -0.251 -0.309 -0.498 0.108 RESID 48 (D): -1.693 -0.176 0.781 0.956 0.752 0.201 RESID 49 (R): 2.379 -0.583 1.232 0.192 -0.290 0.298 RESID 50 (W): 3.493 -0.520 ----- 0.206 -0.058 0.726 RESID 51 (P): ----- 0.088 1.324 -0.698 0.081 ----- RESID 52 (E): -2.107 -0.214 0.196 1.958 -0.070 1.077 RESID 53 (T): -4.320 -0.246 0.363 -1.657 -0.005 -0.576 RESID 54 (G): -1.784 ----- 0.767 0.491 ----- -0.051 RESID 55 (Y): 0.258 1.174 0.879 -4.102 -0.794 -0.062 RESID 56 (V): -1.259 -0.325 -2.100 0.171 1.004 -0.857 RESID 57 (K): -1.079 -0.252 -1.025 -1.248 1.707 -0.242 RESID 58 (K): 2.011 0.229 -0.269 -0.226 -0.519 -0.607 RESID 59 (L): 0.042 0.530 -0.230 -0.150 1.420 0.255 RESID 60 (Q): -2.478 0.257 1.318 -0.937 1.200 0.773 RESID 61 (R): 1.564 -0.079 0.502 1.781 0.903 0.701 RESID 62 (R): 3.131 -0.228 0.188 1.561 -0.469 0.774 RESID 63 (D): -2.037 -0.262 0.856 -0.570 -0.399 -0.714 RESID 64 (N): -3.792 -0.176 1.812 1.097 -0.192 -0.472 RESID 65 (T): 2.481 -0.178 -0.036 1.867 -0.053 0.696 RESID 66 (F): -6.251 0.756 -0.120 -0.229 2.762 -0.040 RESID 67 (F): -2.502 -0.134 0.455 -0.370 -0.084 0.892 RESID 68 (Y): -3.558 0.292 -0.321 -0.630 1.222 -0.023 RESID 69 (Y): -5.448 0.244 1.702 -0.489 2.463 -0.093 RESID 70 (N): 3.682 -0.054 -0.382 1.477 -0.138 1.184 RESID 71 (K): -1.074 -1.998 -2.473 -0.165 -0.004 -0.633 RESID 72 (E): -7.484 0.039 -0.710 -0.788 2.183 -1.270 RESID 73 (R): -1.813 -0.620 -0.939 0.479 0.940 0.446 RESID 74 (E): 4.320 0.237 1.169 1.463 3.742 2.331 RESID 75 (C): 4.663 -0.725 0.369 1.631 -3.103 1.758 RESID 76 (E): 6.438 -0.344 1.483 2.032 -1.477 0.129 RESID 77 (D): 1.381 -0.082 2.066 1.302 -0.819 0.213 RESID 78 (K): -2.646 0.287 -2.598 -0.838 -0.546 0.418 RESID 79 (E): -2.094 0.252 -1.386 -3.266 1.422 -0.736 RESID 80 (V): 0.719 -0.380 -1.156 0.177 0.384 -0.397 RESID 81 (H): -2.743 0.300 -1.410 -2.009 -0.856 0.299 RESID 82 (K): -0.363 -0.232 -0.038 -0.732 0.697 -0.334 RESID 83 (V): 1.497 -0.160 0.163 0.840 -1.245 0.318 RESID 84 (K): 2.767 -0.426 -1.110 1.339 -1.214 1.061 RESID 85 (V): -0.230 -0.566 1.067 0.390 -2.087 -0.878 RESID 86 (Y): -1.824 -0.425 0.779 2.243 1.504 -0.745 RESID 87 (V): -0.664 0.054 -0.340 2.576 -1.494 -0.536 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 86 Average Difference: 0.468 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 90 Average Difference: 0.089 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 86 Average Difference: -0.022 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 89 Average Difference: -0.096 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 87 Average Difference: -0.128 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 86 Average Difference: -0.042 +/- 0.639 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.390 -0.260 RESID -1 (H): CA 54.849 54.849 58.173 -3.325 RESID -1 (H): CB 31.673 31.673 30.288 1.385 RESID 0 (M): N 120.413 120.413 116.614 3.799 RESID 0 (M): HA 4.350 4.350 4.415 -0.065 RESID 0 (M): C 175.829 175.829 174.675 1.154 RESID 0 (M): CA 55.134 55.134 55.663 -0.529 RESID 0 (M): CB 32.391 32.391 34.507 -2.116 RESID 0 (M): H 8.332 8.332 8.146 0.186 RESID 1 (M): N 121.120 121.120 120.668 0.452 RESID 1 (M): HA 4.443 4.443 4.665 -0.222 RESID 1 (M): C 175.772 175.772 174.596 1.176 RESID 1 (M): CA 55.446 55.446 55.047 0.399 RESID 1 (M): CB 32.774 32.774 34.608 -1.834 RESID 1 (M): H 8.287 8.287 7.832 0.455 RESID 2 (A): N 125.673 125.673 127.640 -1.967 RESID 2 (A): HA 4.367 4.367 4.546 -0.179 RESID 2 (A): C 177.821 177.821 178.155 -0.334 RESID 2 (A): CA 52.568 52.568 52.319 0.249 RESID 2 (A): CB 19.237 19.237 19.796 -0.559 RESID 2 (A): H 8.373 8.373 8.421 -0.048 RESID 3 (T): N 113.038 113.038 114.331 -1.293 RESID 3 (T): HA 4.354 4.354 4.118 0.236 RESID 3 (T): C 174.577 174.577 175.160 -0.583 RESID 3 (T): CA 61.679 61.679 62.511 -0.832 RESID 3 (T): CB 69.864 69.864 69.098 0.766 RESID 3 (T): H 8.099 8.099 8.000 0.099 RESID 4 (S): N 117.235 117.235 118.711 -1.476 RESID 4 (S): HA 4.440 4.440 4.322 0.118 RESID 4 (S): C 173.887 173.887 173.802 0.085 RESID 4 (S): CA 58.314 58.314 58.643 -0.329 RESID 4 (S): CB 63.951 63.951 62.623 1.328 RESID 4 (S): H 8.238 8.238 8.204 0.034 RESID 5 (D): N 122.543 122.543 120.178 2.365 RESID 5 (D): HA 4.583 4.583 4.677 -0.094 RESID 5 (D): C 175.690 175.690 174.878 0.812 RESID 5 (D): CA 54.146 54.146 53.865 0.281 RESID 5 (D): CB 41.166 41.166 41.643 -0.477 RESID 5 (D): H 8.321 8.321 8.304 0.017 RESID 6 (V): N 121.235 121.235 120.407 0.828 RESID 6 (V): HA 4.098 4.098 4.292 -0.194 RESID 6 (V): C 175.211 175.211 175.740 -0.529 RESID 6 (V): CA 62.322 62.322 61.889 0.433 RESID 6 (V): CB 32.581 32.581 31.997 0.584 RESID 6 (V): H 7.942 7.942 8.328 -0.386 RESID 7 (K): N 125.356 125.356 129.033 -3.677 RESID 7 (K): CA 53.311 53.311 54.057 -0.746 RESID 7 (K): CB 33.494 33.494 31.471 2.023 RESID 7 (K): H 8.383 8.383 8.378 0.005 RESID 8 (P): HA 3.959 3.959 4.499 -0.540 RESID 8 (P): C 176.346 176.346 176.297 0.049 RESID 8 (P): CA 62.993 62.993 62.945 0.048 RESID 8 (P): CB 32.003 32.003 32.379 -0.376 RESID 9 (K): N 122.609 122.609 122.636 -0.027 RESID 9 (K): HA 4.287 4.287 4.223 0.064 RESID 9 (K): C 177.164 177.164 176.756 0.408 RESID 9 (K): CA 57.222 57.222 57.649 -0.427 RESID 9 (K): CB 33.962 33.962 33.546 0.416 RESID 9 (K): H 9.393 9.393 8.728 0.665 RESID 10 (S): N 111.655 111.655 112.103 -0.448 RESID 10 (S): HA 4.563 4.563 4.680 -0.117 RESID 10 (S): C 171.697 171.697 172.126 -0.429 RESID 10 (S): CA 57.614 57.614 58.164 -0.550 RESID 10 (S): CB 64.687 64.687 66.194 -1.507 RESID 10 (S): H 7.846 7.846 7.751 0.095 RESID 11 (I): N 121.054 121.054 121.057 -0.003 RESID 11 (I): HA 4.531 4.531 4.598 -0.067 RESID 11 (I): C 175.460 175.460 175.081 0.379 RESID 11 (I): CA 60.794 60.794 61.129 -0.335 RESID 11 (I): CB 41.105 41.105 41.774 -0.669 RESID 11 (I): H 8.128 8.128 8.446 -0.318 RESID 12 (S): N 122.340 122.340 121.646 0.694 RESID 12 (S): HA 4.757 4.757 4.987 -0.230 RESID 12 (S): C 172.771 172.771 172.818 -0.047 RESID 12 (S): CA 56.498 56.498 56.166 0.332 RESID 12 (S): CB 65.418 65.418 65.037 0.381 RESID 12 (S): H 8.782 8.782 9.088 -0.306 RESID 13 (R): N 119.603 119.603 120.281 -0.678 RESID 13 (R): HA 4.876 4.876 4.725 0.151 RESID 13 (R): C 176.720 176.720 175.866 0.854 RESID 13 (R): CA 54.308 54.308 55.228 -0.920 RESID 13 (R): CB 31.754 31.754 32.441 -0.687 RESID 13 (R): H 8.374 8.374 8.527 -0.153 RESID 14 (A): N 127.004 127.004 128.606 -1.602 RESID 14 (A): HA 4.110 4.110 4.219 -0.109 RESID 14 (A): C 176.523 176.523 176.433 0.090 RESID 14 (A): CA 52.542 52.542 53.038 -0.497 RESID 14 (A): CB 20.087 20.087 19.736 0.351 RESID 14 (A): H 8.725 8.725 8.288 0.437 RESID 15 (K): N 117.157 117.157 120.437 -3.280 RESID 15 (K): HA 4.372 4.372 4.372 0.000 RESID 15 (K): C 176.383 176.383 177.076 -0.693 RESID 15 (K): CA 56.626 56.626 57.358 -0.732 RESID 15 (K): CB 34.610 34.610 33.502 1.109 RESID 15 (K): H 8.518 8.518 8.414 0.104 RESID 16 (K): N 116.265 116.265 119.685 -3.420 RESID 16 (K): HA 4.575 4.575 4.535 0.040 RESID 16 (K): C 174.584 174.584 174.451 0.133 RESID 16 (K): CA 54.694 54.694 55.057 -0.363 RESID 16 (K): CB 35.604 35.604 34.545 1.059 RESID 16 (K): H 7.429 7.429 7.535 -0.106 RESID 17 (W): N 123.638 123.638 125.457 -1.819 RESID 17 (W): HA 3.785 3.785 4.470 -0.685 RESID 17 (W): C 174.781 174.781 175.014 -0.233 RESID 17 (W): CA 61.877 61.877 59.240 2.637 RESID 17 (W): CB 28.921 28.921 29.735 -0.814 RESID 17 (W): H 9.412 9.412 8.556 0.856 RESID 18 (S): N 119.926 119.926 120.808 -0.882 RESID 18 (S): HA 3.831 3.831 3.778 0.053 RESID 18 (S): C 172.100 172.100 173.560 -1.460 RESID 18 (S): CA 56.830 56.830 56.737 0.093 RESID 18 (S): CB 66.241 66.241 65.037 1.204 RESID 18 (S): H 6.081 6.081 7.673 -1.592 RESID 19 (E): N 120.673 120.673 124.176 -3.503 RESID 19 (E): HA 3.647 3.647 4.000 -0.353 RESID 19 (E): C 177.682 177.682 177.988 -0.306 RESID 19 (E): CA 60.579 60.579 60.247 0.332 RESID 19 (E): CB 28.623 28.623 29.562 -0.939 RESID 19 (E): H 9.355 9.355 8.704 0.651 RESID 20 (E): N 117.979 117.979 117.196 0.783 RESID 20 (E): HA 4.224 4.224 4.044 0.180 RESID 20 (E): C 179.454 179.454 178.830 0.624 RESID 20 (E): CA 59.251 59.251 59.317 -0.066 RESID 20 (E): CB 29.715 29.715 28.947 0.768 RESID 20 (E): H 7.946 7.946 8.610 -0.664 RESID 21 (I): N 121.560 121.560 120.423 1.137 RESID 21 (I): HA 3.777 3.777 3.906 -0.129 RESID 21 (I): C 176.700 176.700 178.389 -1.689 RESID 21 (I): CA 61.978 61.978 62.844 -0.866 RESID 21 (I): CB 36.094 36.094 36.663 -0.569 RESID 21 (I): H 7.122 7.122 7.110 0.012 RESID 22 (E): N 121.372 121.372 120.606 0.766 RESID 22 (E): HA 3.999 3.999 3.959 0.040 RESID 22 (E): C 178.416 178.416 178.950 -0.534 RESID 22 (E): CA 59.018 59.018 59.996 -0.978 RESID 22 (E): CB 28.152 28.152 29.422 -1.270 RESID 22 (E): H 8.017 8.017 8.518 -0.501 RESID 23 (N): N 114.717 114.717 117.702 -2.985 RESID 23 (N): HA 4.737 4.737 4.552 0.185 RESID 23 (N): C 177.565 177.565 177.712 -0.147 RESID 23 (N): CA 56.364 56.364 56.297 0.067 RESID 23 (N): CB 38.806 38.806 38.543 0.263 RESID 23 (N): H 7.352 7.352 7.759 -0.407 RESID 24 (L): N 122.083 122.083 120.960 1.123 RESID 24 (L): HA 4.403 4.403 3.931 0.472 RESID 24 (L): C 178.487 178.487 179.052 -0.565 RESID 24 (L): CA 59.497 59.497 58.108 1.389 RESID 24 (L): CB 42.235 42.235 41.826 0.409 RESID 24 (L): H 8.232 8.232 7.755 0.477 RESID 25 (Y): N 118.898 118.898 120.254 -1.356 RESID 25 (Y): HA 4.075 4.075 4.123 -0.048 RESID 25 (Y): C 177.164 177.164 177.499 -0.335 RESID 25 (Y): CA 61.541 61.541 61.432 0.109 RESID 25 (Y): CB 37.534 37.534 38.280 -0.746 RESID 25 (Y): H 9.056 9.056 8.942 0.114 RESID 26 (R): N 119.000 119.000 118.621 0.379 RESID 26 (R): HA 3.358 3.358 3.556 -0.198 RESID 26 (R): C 179.709 179.709 178.725 0.984 RESID 26 (R): CA 60.269 60.269 59.337 0.932 RESID 26 (R): CB 28.594 28.594 29.565 -0.971 RESID 26 (R): H 7.672 7.672 7.828 -0.156 RESID 27 (F): N 119.640 119.640 120.392 -0.752 RESID 27 (F): HA 3.870 3.870 4.044 -0.174 RESID 27 (F): C 178.542 178.542 177.844 0.698 RESID 27 (F): CA 64.432 64.432 62.258 2.174 RESID 27 (F): CB 37.960 37.960 38.664 -0.704 RESID 27 (F): H 8.497 8.497 8.818 -0.321 RESID 28 (Q): N 120.400 120.400 118.340 2.060 RESID 28 (Q): HA 4.725 4.725 3.980 0.745 RESID 28 (Q): C 182.258 182.258 178.608 3.650 RESID 28 (Q): CA 58.963 58.963 58.676 0.287 RESID 28 (Q): CB 26.761 26.761 28.589 -1.828 RESID 28 (Q): H 8.995 8.995 8.629 0.366 RESID 29 (Q): N 122.649 122.649 117.570 5.079 RESID 29 (Q): HA 3.956 3.956 3.859 0.097 RESID 29 (Q): C 177.046 177.046 177.856 -0.810 RESID 29 (Q): CA 58.229 58.229 57.949 0.280 RESID 29 (Q): CB 29.211 29.211 28.108 1.103 RESID 29 (Q): H 8.728 8.728 7.884 0.844 RESID 30 (A): N 117.672 117.672 118.230 -0.558 RESID 30 (A): HA 4.129 4.129 3.847 0.282 RESID 30 (A): C 175.371 175.371 176.783 -1.412 RESID 30 (A): CA 52.212 52.212 52.791 -0.579 RESID 30 (A): CB 19.196 19.196 18.964 0.232 RESID 30 (A): H 7.120 7.120 7.611 -0.491 RESID 31 (G): N 103.200 103.200 102.522 0.678 RESID 31 (G): C 173.625 173.625 173.984 -0.359 RESID 31 (G): CA 45.308 45.308 44.763 0.545 RESID 31 (G): H 7.474 7.474 7.610 -0.136 RESID 32 (Y): N 121.303 121.303 121.293 0.010 RESID 32 (Y): HA 4.937 4.937 4.821 0.116 RESID 32 (Y): C 174.419 174.419 175.660 -1.241 RESID 32 (Y): CA 56.212 56.212 55.274 0.938 RESID 32 (Y): CB 42.414 42.414 39.291 3.123 RESID 32 (Y): H 8.403 8.403 7.945 0.458 RESID 33 (R): N 118.245 118.245 118.815 -0.570 RESID 33 (R): HA 3.951 3.951 4.033 -0.082 RESID 33 (R): C 175.618 175.618 175.277 0.341 RESID 33 (R): CA 60.574 60.574 56.902 3.672 RESID 33 (R): CB 31.985 31.985 30.759 1.226 RESID 33 (R): H 9.571 9.571 8.648 0.923 RESID 34 (D): N 105.630 105.630 116.102 -10.472 RESID 34 (D): HA 3.823 3.823 4.226 -0.403 RESID 34 (D): C 174.754 174.754 175.903 -1.149 RESID 34 (D): CA 52.265 52.265 52.576 -0.311 RESID 34 (D): CB 39.819 39.819 42.841 -3.022 RESID 34 (D): H 6.995 6.995 7.817 -0.822 RESID 35 (E): N 118.215 118.215 120.306 -2.091 RESID 35 (E): HA 2.903 2.903 4.316 -1.413 RESID 35 (E): C 177.043 177.043 178.475 -1.432 RESID 35 (E): CA 58.601 58.601 59.821 -1.220 RESID 35 (E): CB 30.113 30.113 29.359 0.754 RESID 35 (E): H 7.818 7.818 8.465 -0.647 RESID 36 (I): N 118.404 118.404 120.904 -2.500 RESID 36 (I): HA 3.421 3.421 3.663 -0.242 RESID 36 (I): C 179.143 179.143 178.230 0.913 RESID 36 (I): CA 64.460 64.460 65.249 -0.789 RESID 36 (I): CB 36.502 36.502 37.664 -1.162 RESID 36 (I): H 6.833 6.833 7.701 -0.868 RESID 37 (E): N 120.573 120.573 119.684 0.889 RESID 37 (E): HA 4.006 4.006 4.007 -0.001 RESID 37 (E): C 178.417 178.417 178.323 0.094 RESID 37 (E): CA 59.424 59.424 58.822 0.602 RESID 37 (E): CB 29.898 29.898 29.082 0.816 RESID 37 (E): H 8.463 8.463 8.096 0.367 RESID 38 (Y): N 117.942 117.942 121.115 -3.173 RESID 38 (Y): HA 3.483 3.483 3.368 0.115 RESID 38 (Y): C 176.772 176.772 177.549 -0.777 RESID 38 (Y): CA 62.767 62.767 59.304 3.463 RESID 38 (Y): CB 39.979 39.979 38.139 1.840 RESID 38 (Y): H 7.949 7.949 7.945 0.004 RESID 39 (K): N 115.539 115.539 117.677 -2.138 RESID 39 (K): HA 3.648 3.648 3.521 0.127 RESID 39 (K): C 179.543 179.543 179.018 0.525 RESID 39 (K): CA 60.647 60.647 59.627 1.020 RESID 39 (K): CB 32.223 32.223 31.890 0.333 RESID 39 (K): H 8.287 8.287 8.424 -0.137 RESID 40 (Q): N 118.265 118.265 119.138 -0.873 RESID 40 (Q): HA 4.011 4.011 4.018 -0.007 RESID 40 (Q): C 178.263 178.263 177.817 0.446 RESID 40 (Q): CA 58.753 58.753 58.684 0.069 RESID 40 (Q): CB 28.576 28.576 28.620 -0.044 RESID 40 (Q): H 7.605 7.605 7.462 0.143 RESID 41 (V): N 118.627 118.627 119.127 -0.500 RESID 41 (V): HA 3.762 3.762 3.631 0.131 RESID 41 (V): C 178.092 178.092 177.684 0.408 RESID 41 (V): CA 65.709 65.709 65.376 0.333 RESID 41 (V): CB 32.642 32.642 31.907 0.734 RESID 41 (V): H 8.470 8.470 7.788 0.682 RESID 42 (K): N 115.117 115.117 115.765 -0.648 RESID 42 (K): HA 4.250 4.250 4.486 -0.236 RESID 42 (K): C 176.102 176.102 175.542 0.560 RESID 42 (K): CA 53.901 53.901 54.525 -0.624 RESID 42 (K): CB 31.165 31.165 32.638 -1.473 RESID 42 (K): H 8.263 8.263 7.500 0.763 RESID 43 (Q): N 116.108 116.108 119.067 -2.959 RESID 43 (Q): HA 3.968 3.968 3.955 0.013 RESID 43 (Q): C 175.125 175.125 174.817 0.308 RESID 43 (Q): CA 56.555 56.555 56.661 -0.106 RESID 43 (Q): CB 25.912 25.912 26.814 -0.902 RESID 43 (Q): H 7.717 7.717 7.904 -0.187 RESID 44 (V): N 110.285 110.285 117.138 -6.853 RESID 44 (V): HA 4.558 4.558 4.355 0.203 RESID 44 (V): C 175.431 175.431 174.302 1.129 RESID 44 (V): CA 59.240 59.240 59.986 -0.746 RESID 44 (V): CB 34.732 34.732 33.327 1.405 RESID 44 (V): H 6.817 6.817 7.730 -0.913 RESID 45 (A): N 123.422 123.422 119.610 3.812 RESID 45 (A): HA 4.355 4.355 4.610 -0.255 RESID 45 (A): C 177.543 177.543 177.046 0.497 RESID 45 (A): CA 52.821 52.821 53.117 -0.296 RESID 45 (A): CB 19.812 19.812 19.794 0.018 RESID 45 (A): H 8.571 8.571 8.165 0.406 RESID 46 (M): N 114.808 114.808 117.271 -2.463 RESID 46 (M): HA 4.724 4.724 4.752 -0.028 RESID 46 (M): C 173.698 173.698 174.593 -0.895 RESID 46 (M): CA 54.230 54.230 53.800 0.430 RESID 46 (M): CB 34.793 34.793 36.034 -1.241 RESID 46 (M): H 7.657 7.657 7.746 -0.089 RESID 47 (V): N 120.757 120.757 121.550 -0.793 RESID 47 (V): HA 4.279 4.279 4.299 -0.020 RESID 47 (V): C 174.985 174.985 175.232 -0.247 RESID 47 (V): CA 61.036 61.036 60.612 0.424 RESID 47 (V): CB 33.826 33.826 33.376 0.450 RESID 47 (V): H 8.459 8.459 8.386 0.073 RESID 48 (D): N 126.251 126.251 126.326 -0.075 RESID 48 (D): HA 4.473 4.473 4.640 -0.167 RESID 48 (D): C 175.819 175.819 175.134 0.685 RESID 48 (D): CA 55.472 55.472 53.923 1.549 RESID 48 (D): CB 42.134 42.134 41.361 0.773 RESID 48 (D): H 8.929 8.929 8.696 0.233 RESID 49 (R): N 122.995 122.995 123.755 -0.760 RESID 49 (R): HA 4.759 4.759 5.282 -0.523 RESID 49 (R): C 176.363 176.363 175.607 0.756 RESID 49 (R): CA 54.614 54.614 54.624 -0.010 RESID 49 (R): CB 34.470 34.470 34.839 -0.369 RESID 49 (R): H 8.534 8.534 7.938 0.596 RESID 50 (W): N 125.191 125.191 120.443 4.748 RESID 50 (W): HA 4.664 4.664 5.111 -0.447 RESID 50 (W): CA 55.595 55.595 55.532 0.063 RESID 50 (W): CB 29.113 29.113 29.610 -0.496 RESID 50 (W): H 9.111 9.111 8.189 0.922 RESID 51 (P): HA 4.345 4.345 4.224 0.121 RESID 51 (P): C 178.698 178.698 177.525 1.173 RESID 51 (P): CA 64.574 64.574 65.154 -0.580 RESID 51 (P): CB 32.163 32.163 32.212 -0.049 RESID 52 (E): N 116.570 116.570 119.390 -2.820 RESID 52 (E): HA 3.970 3.970 4.163 -0.193 RESID 52 (E): C 178.031 178.031 177.662 0.369 RESID 52 (E): CA 60.758 60.758 58.877 1.881 RESID 52 (E): CB 29.614 29.614 29.849 -0.235 RESID 52 (E): H 9.951 9.951 8.741 1.210 RESID 53 (T): N 103.788 103.788 106.884 -3.096 RESID 53 (T): HA 4.135 4.135 4.287 -0.152 RESID 53 (T): C 175.731 175.731 175.110 0.621 RESID 53 (T): CA 60.427 60.427 62.112 -1.685 RESID 53 (T): CB 70.762 70.762 71.353 -0.591 RESID 53 (T): H 7.120 7.120 7.674 -0.554 RESID 54 (G): N 109.195 109.195 111.119 -1.924 RESID 54 (G): C 174.593 174.593 173.542 1.051 RESID 54 (G): CA 45.748 45.748 44.909 0.839 RESID 54 (G): H 8.227 8.227 8.070 0.157 RESID 55 (Y): N 119.038 119.038 119.566 -0.528 RESID 55 (Y): HA 5.705 5.705 4.875 0.830 RESID 55 (Y): C 177.556 177.556 175.812 1.744 RESID 55 (Y): CA 53.730 53.730 56.761 -3.031 RESID 55 (Y): CB 38.741 38.741 39.601 -0.860 RESID 55 (Y): H 7.353 7.353 7.322 0.031 RESID 56 (V): N 120.089 120.089 121.170 -1.081 RESID 56 (V): HA 3.613 3.613 4.245 -0.632 RESID 56 (V): C 174.564 174.564 176.914 -2.350 RESID 56 (V): CA 64.767 64.767 63.902 0.865 RESID 56 (V): CB 32.767 32.767 31.193 1.574 RESID 56 (V): H 8.252 8.252 8.623 -0.371 RESID 57 (K): N 127.233 127.233 128.498 -1.265 RESID 57 (K): HA 4.448 4.448 4.829 -0.381 RESID 57 (K): C 175.256 175.256 176.400 -1.144 RESID 57 (K): CA 57.983 57.983 59.462 -1.479 RESID 57 (K): CB 35.250 35.250 33.979 1.271 RESID 57 (K): H 9.005 9.005 9.128 -0.123 RESID 58 (K): N 115.918 115.918 115.693 0.225 RESID 58 (K): HA 5.370 5.370 4.945 0.425 RESID 58 (K): C 174.030 174.030 174.567 -0.537 RESID 58 (K): CA 54.854 54.854 55.245 -0.391 RESID 58 (K): CB 35.823 35.823 36.077 -0.254 RESID 58 (K): H 6.921 6.921 7.684 -0.763 RESID 59 (L): N 121.666 121.666 122.531 -0.865 RESID 59 (L): HA 4.649 4.649 4.321 0.328 RESID 59 (L): C 174.451 174.451 174.604 -0.153 RESID 59 (L): CA 53.472 53.472 54.353 -0.881 RESID 59 (L): CB 46.939 46.939 46.115 0.824 RESID 59 (L): H 8.793 8.793 8.531 0.262 RESID 60 (Q): N 121.710 121.710 124.442 -2.732 RESID 60 (Q): HA 4.436 4.436 4.186 0.250 RESID 60 (Q): C 176.636 176.636 175.279 1.357 RESID 60 (Q): CA 54.917 54.917 56.014 -1.097 RESID 60 (Q): CB 30.336 30.336 29.421 0.916 RESID 60 (Q): H 8.879 8.879 8.419 0.460 RESID 61 (R): N 126.172 126.172 124.717 1.455 RESID 61 (R): HA 4.543 4.543 4.049 0.494 RESID 61 (R): C 178.315 178.315 177.685 0.630 RESID 61 (R): CA 57.573 57.573 55.637 1.936 RESID 61 (R): CB 31.901 31.901 30.848 1.054 RESID 61 (R): H 9.387 9.387 8.529 0.858 RESID 62 (R): N 123.754 123.754 120.228 3.526 RESID 62 (R): HA 3.868 3.868 4.121 -0.253 RESID 62 (R): C 176.508 176.508 176.424 0.084 RESID 62 (R): CA 59.863 59.863 58.352 1.511 RESID 62 (R): CB 29.464 29.464 29.968 -0.503 RESID 62 (R): H 9.385 9.385 8.491 0.894 RESID 63 (D): N 116.155 116.155 117.230 -1.075 RESID 63 (D): HA 4.431 4.431 4.673 -0.242 RESID 63 (D): C 176.163 176.163 175.570 0.593 RESID 63 (D): CA 53.186 53.186 53.783 -0.597 RESID 63 (D): CB 39.756 39.756 40.118 -0.362 RESID 63 (D): H 7.505 7.505 8.022 -0.517 RESID 64 (N): N 110.183 110.183 112.588 -2.405 RESID 64 (N): HA 4.087 4.087 4.234 -0.147 RESID 64 (N): C 175.432 175.432 173.662 1.770 RESID 64 (N): CA 55.430 55.430 54.462 0.968 RESID 64 (N): CB 36.034 36.034 36.603 -0.569 RESID 64 (N): H 7.791 7.791 8.458 -0.667 RESID 65 (T): N 112.736 112.736 111.870 0.866 RESID 65 (T): HA 4.414 4.414 4.308 0.106 RESID 65 (T): C 173.653 173.653 174.142 -0.489 RESID 65 (T): CA 62.342 62.342 61.985 0.357 RESID 65 (T): CB 70.946 70.946 68.892 2.054 RESID 65 (T): H 7.921 7.921 7.543 0.378 RESID 66 (F): N 118.850 118.850 125.324 -6.474 RESID 66 (F): HA 5.144 5.144 4.329 0.815 RESID 66 (F): C 174.762 174.762 174.830 -0.068 RESID 66 (F): CA 58.479 58.479 58.469 0.010 RESID 66 (F): CB 42.263 42.263 39.303 2.960 RESID 66 (F): H 8.926 8.926 8.978 -0.052 RESID 67 (F): N 124.259 124.259 126.194 -1.935 RESID 67 (F): HA 4.664 4.664 4.727 -0.063 RESID 67 (F): C 173.553 173.553 173.204 0.349 RESID 67 (F): CA 55.904 55.904 56.343 -0.438 RESID 67 (F): CB 42.337 42.337 42.357 -0.020 RESID 67 (F): H 9.142 9.142 8.295 0.847 RESID 68 (Y): N 122.881 122.881 125.660 -2.779 RESID 68 (Y): HA 4.871 4.871 4.598 0.273 RESID 68 (Y): C 174.835 174.835 175.486 -0.651 RESID 68 (Y): CA 57.393 57.393 58.048 -0.655 RESID 68 (Y): CB 40.189 40.189 38.615 1.574 RESID 68 (Y): H 8.064 8.064 8.069 -0.005 RESID 69 (Y): N 118.675 118.675 122.720 -4.045 RESID 69 (Y): HA 5.025 5.025 4.827 0.198 RESID 69 (Y): C 177.181 177.181 175.263 1.918 RESID 69 (Y): CA 56.912 56.912 57.386 -0.474 RESID 69 (Y): CB 43.423 43.423 42.006 1.417 RESID 69 (Y): H 8.384 8.384 9.126 -0.742 RESID 70 (N): N 122.917 122.917 119.483 3.434 RESID 70 (N): HA 4.795 4.795 4.907 -0.112 RESID 70 (N): C 175.433 175.433 175.466 -0.033 RESID 70 (N): CA 53.359 53.359 52.119 1.240 RESID 70 (N): CB 39.377 39.377 39.996 -0.619 RESID 70 (N): H 9.832 9.832 8.851 0.981 RESID 71 (K): N 123.116 123.116 121.165 1.951 RESID 71 (K): HA 2.239 2.239 4.463 -2.224 RESID 71 (K): C 175.495 175.495 177.380 -1.885 RESID 71 (K): CA 58.421 58.421 57.898 0.523 RESID 71 (K): CB 32.077 32.077 32.193 -0.116 RESID 71 (K): H 8.047 8.047 8.596 -0.549 RESID 72 (E): N 113.242 113.242 121.722 -8.480 RESID 72 (E): HA 4.378 4.378 4.339 0.039 RESID 72 (E): C 175.018 175.018 175.735 -0.717 RESID 72 (E): CA 54.807 54.807 55.591 -0.784 RESID 72 (E): CB 30.432 30.432 27.878 2.554 RESID 72 (E): H 7.335 7.335 8.258 -0.923 RESID 73 (R): N 118.120 118.120 120.195 -2.075 RESID 73 (R): HA 3.354 3.354 4.073 -0.719 RESID 73 (R): C 175.859 175.859 175.757 0.102 RESID 73 (R): CA 57.674 57.674 57.359 0.315 RESID 73 (R): CB 31.134 31.134 29.733 1.401 RESID 73 (R): H 8.174 8.174 8.112 0.062 RESID 74 (E): N 127.360 127.360 122.031 5.329 RESID 74 (E): HA 4.493 4.493 4.431 0.062 RESID 74 (E): C 176.415 176.415 175.339 1.076 RESID 74 (E): CA 57.061 57.061 56.728 0.333 RESID 74 (E): CB 33.462 33.462 31.778 1.684 RESID 74 (E): H 10.788 10.788 8.731 2.057 RESID 75 (C): N 123.441 123.441 119.508 3.933 RESID 75 (C): HA 3.476 3.476 4.111 -0.635 RESID 75 (C): C 174.198 174.198 174.421 -0.223 RESID 75 (C): CA 59.022 59.022 60.063 -1.041 RESID 75 (C): CB 26.222 26.222 28.942 -2.720 RESID 75 (C): H 9.198 9.198 7.862 1.336 RESID 76 (E): N 131.177 131.177 125.858 5.319 RESID 76 (E): HA 3.995 3.995 4.285 -0.290 RESID 76 (E): C 177.122 177.122 176.273 0.849 RESID 76 (E): CA 56.816 56.816 54.355 2.461 RESID 76 (E): CB 30.668 30.668 31.562 -0.894 RESID 76 (E): H 8.452 8.452 8.937 -0.485 RESID 77 (D): N 123.154 123.154 122.329 0.825 RESID 77 (D): HA 4.336 4.336 4.363 -0.027 RESID 77 (D): C 179.545 179.545 177.863 1.682 RESID 77 (D): CA 58.610 58.610 58.295 0.315 RESID 77 (D): CB 39.949 39.949 40.609 -0.660 RESID 77 (D): H 9.067 9.067 8.814 0.253 RESID 78 (K): N 116.055 116.055 118.141 -2.086 RESID 78 (K): HA 4.298 4.298 4.057 0.241 RESID 78 (K): C 176.146 176.146 178.943 -2.797 RESID 78 (K): CA 58.484 58.484 59.473 -0.989 RESID 78 (K): CB 31.840 31.840 32.147 -0.307 RESID 78 (K): H 8.664 8.664 8.429 0.235 RESID 79 (E): N 117.481 117.481 119.780 -2.299 RESID 79 (E): HA 4.447 4.447 4.148 0.299 RESID 79 (E): C 177.666 177.666 178.840 -1.174 RESID 79 (E): CA 55.605 55.605 59.033 -3.428 RESID 79 (E): CB 30.988 30.988 29.240 1.748 RESID 79 (E): H 7.735 7.735 8.443 -0.708 RESID 80 (V): N 121.192 121.192 120.718 0.474 RESID 80 (V): HA 3.243 3.243 3.601 -0.358 RESID 80 (V): C 176.731 176.731 177.090 -0.359 RESID 80 (V): CA 66.875 66.875 67.654 -0.779 RESID 80 (V): CB 32.173 32.173 31.815 0.358 RESID 80 (V): H 7.274 7.274 7.586 -0.312 RESID 81 (H): N 112.861 112.861 117.596 -4.735 RESID 81 (H): HA 4.648 4.648 4.198 0.450 RESID 81 (H): C 175.330 175.330 176.577 -1.247 RESID 81 (H): CA 57.747 57.747 58.439 -0.692 RESID 81 (H): CB 29.180 29.180 30.483 -1.303 RESID 81 (H): H 8.157 8.157 7.714 0.443 RESID 82 (K): N 117.850 117.850 116.379 1.471 RESID 82 (K): HA 4.011 4.011 4.009 0.002 RESID 82 (K): C 177.430 177.430 177.657 -0.227 RESID 82 (K): CA 56.591 56.591 57.105 -0.514 RESID 82 (K): CB 33.083 33.083 32.516 0.567 RESID 82 (K): H 7.264 7.264 7.472 -0.208 RESID 83 (V): N 123.619 123.619 122.163 1.456 RESID 83 (V): HA 3.880 3.880 3.926 -0.046 RESID 83 (V): C 175.239 175.239 175.249 -0.010 RESID 83 (V): CA 63.812 63.812 63.644 0.168 RESID 83 (V): CB 31.548 31.548 32.054 -0.506 RESID 83 (V): H 8.126 8.126 8.201 -0.075 RESID 84 (K): N 128.994 128.994 128.174 0.820 RESID 84 (K): HA 4.453 4.453 4.795 -0.342 RESID 84 (K): C 174.399 174.399 175.417 -1.018 RESID 84 (K): CA 55.817 55.817 54.950 0.867 RESID 84 (K): CB 34.106 34.106 34.067 0.039 RESID 84 (K): H 9.031 9.031 8.064 0.967 RESID 85 (V): N 120.723 120.723 124.803 -4.080 RESID 85 (V): HA 4.030 4.030 4.399 -0.369 RESID 85 (V): C 175.482 175.482 175.534 -0.052 RESID 85 (V): CA 61.642 61.642 60.091 1.551 RESID 85 (V): CB 32.488 32.488 32.328 0.160 RESID 85 (V): H 8.299 8.299 8.786 -0.487 RESID 86 (Y): N 126.214 126.214 128.749 -2.535 RESID 86 (Y): HA 4.726 4.726 4.987 -0.261 RESID 86 (Y): C 175.214 175.214 174.976 0.238 RESID 86 (Y): CA 58.540 58.540 55.926 2.614 RESID 86 (Y): CB 41.052 41.052 39.473 1.579 RESID 86 (Y): H 8.077 8.077 8.720 -0.643 RESID 87 (V): N 123.680 123.680 119.867 3.813 RESID 87 (V): HA 4.196 4.196 4.153 0.043 RESID 87 (V): C 174.322 174.322 173.833 0.489 RESID 87 (V): CA 61.901 61.901 59.935 1.966 RESID 87 (V): CB 33.779 33.779 33.692 0.087 RESID 87 (V): H 8.133 8.133 8.817 -0.684 N HA C CA CB H RESID 0 (M): 3.799 -0.065 1.154 -0.529 -2.116 0.186 RESID 1 (M): 0.452 -0.222 1.176 0.399 -1.834 0.455 RESID 2 (A): -1.967 -0.179 -0.334 0.249 -0.559 -0.048 RESID 3 (T): -1.293 0.236 -0.583 -0.832 0.766 0.099 RESID 4 (S): -1.476 0.118 0.085 -0.329 1.328 0.034 RESID 5 (D): 2.365 -0.094 0.812 0.281 -0.477 0.017 RESID 6 (V): 0.828 -0.194 -0.529 0.433 0.584 -0.386 RESID 7 (K): -3.677 ----- ----- -0.746 2.023 0.005 RESID 8 (P): ----- -0.540 0.049 0.048 -0.376 ----- RESID 9 (K): -0.027 0.064 0.408 -0.427 0.416 0.665 RESID 10 (S): -0.448 -0.117 -0.429 -0.550 -1.507 0.095 RESID 11 (I): -0.003 -0.067 0.379 -0.335 -0.669 -0.318 RESID 12 (S): 0.694 -0.230 -0.047 0.332 0.381 -0.306 RESID 13 (R): -0.678 0.151 0.854 -0.920 -0.687 -0.153 RESID 14 (A): -1.602 -0.109 0.090 -0.497 0.351 0.437 RESID 15 (K): -3.280 0.000 -0.693 -0.732 1.109 0.104 RESID 16 (K): -3.420 0.040 0.133 -0.363 1.059 -0.106 RESID 17 (W): -1.819 -0.685 -0.233 2.637 -0.814 0.856 RESID 18 (S): -0.882 0.053 -1.460 0.093 1.204 -1.592 RESID 19 (E): -3.503 -0.353 -0.306 0.332 -0.939 0.651 RESID 20 (E): 0.783 0.180 0.624 -0.066 0.768 -0.664 RESID 21 (I): 1.137 -0.129 -1.689 -0.866 -0.569 0.012 RESID 22 (E): 0.766 0.040 -0.534 -0.978 -1.270 -0.501 RESID 23 (N): -2.985 0.185 -0.147 0.067 0.263 -0.407 RESID 24 (L): 1.123 0.472 -0.565 1.389 0.409 0.477 RESID 25 (Y): -1.356 -0.048 -0.335 0.109 -0.746 0.114 RESID 26 (R): 0.379 -0.198 0.984 0.932 -0.971 -0.156 RESID 27 (F): -0.752 -0.174 0.698 2.174 -0.704 -0.321 RESID 28 (Q): 2.060 0.745 3.650 0.287 -1.828 0.366 RESID 29 (Q): 5.079 0.097 -0.810 0.280 1.103 0.844 RESID 30 (A): -0.558 0.282 -1.412 -0.579 0.232 -0.491 RESID 31 (G): 0.678 ----- -0.359 0.545 ----- -0.136 RESID 32 (Y): 0.010 0.116 -1.241 0.938 3.123 0.458 RESID 33 (R): -0.570 -0.082 0.341 3.672 1.226 0.923 RESID 34 (D): -10.472 -0.403 -1.149 -0.311 -3.022 -0.822 RESID 35 (E): -2.091 -1.413 -1.432 -1.220 0.754 -0.647 RESID 36 (I): -2.500 -0.242 0.913 -0.789 -1.162 -0.868 RESID 37 (E): 0.889 -0.001 0.094 0.602 0.816 0.367 RESID 38 (Y): -3.173 0.115 -0.777 3.463 1.840 0.004 RESID 39 (K): -2.138 0.127 0.525 1.020 0.333 -0.137 RESID 40 (Q): -0.873 -0.007 0.446 0.069 -0.044 0.143 RESID 41 (V): -0.500 0.131 0.408 0.333 0.734 0.682 RESID 42 (K): -0.648 -0.236 0.560 -0.624 -1.473 0.763 RESID 43 (Q): -2.959 0.013 0.308 -0.106 -0.902 -0.187 RESID 44 (V): -6.853 0.203 1.129 -0.746 1.405 -0.913 RESID 45 (A): 3.812 -0.255 0.497 -0.296 0.018 0.406 RESID 46 (M): -2.463 -0.028 -0.895 0.430 -1.241 -0.089 RESID 47 (V): -0.793 -0.020 -0.247 0.424 0.450 0.073 RESID 48 (D): -0.075 -0.167 0.685 1.549 0.773 0.233 RESID 49 (R): -0.760 -0.523 0.756 -0.010 -0.369 0.596 RESID 50 (W): 4.748 -0.447 ----- 0.063 -0.496 0.922 RESID 51 (P): ----- 0.121 1.173 -0.580 -0.049 ----- RESID 52 (E): -2.820 -0.193 0.369 1.881 -0.235 1.210 RESID 53 (T): -3.096 -0.152 0.621 -1.685 -0.591 -0.554 RESID 54 (G): -1.924 ----- 1.051 0.839 ----- 0.157 RESID 55 (Y): -0.528 0.830 1.744 -3.031 -0.860 0.031 RESID 56 (V): -1.081 -0.632 -2.350 0.865 1.574 -0.371 RESID 57 (K): -1.265 -0.381 -1.144 -1.479 1.271 -0.123 RESID 58 (K): 0.225 0.425 -0.537 -0.391 -0.254 -0.763 RESID 59 (L): -0.865 0.328 -0.153 -0.881 0.824 0.262 RESID 60 (Q): -2.732 0.250 1.357 -1.097 0.916 0.460 RESID 61 (R): 1.455 0.494 0.630 1.936 1.054 0.858 RESID 62 (R): 3.526 -0.253 0.084 1.511 -0.503 0.894 RESID 63 (D): -1.075 -0.242 0.593 -0.597 -0.362 -0.517 RESID 64 (N): -2.405 -0.147 1.770 0.968 -0.569 -0.667 RESID 65 (T): 0.866 0.106 -0.489 0.357 2.054 0.378 RESID 66 (F): -6.474 0.815 -0.068 0.010 2.960 -0.052 RESID 67 (F): -1.935 -0.063 0.349 -0.438 -0.020 0.847 RESID 68 (Y): -2.779 0.273 -0.651 -0.655 1.574 -0.005 RESID 69 (Y): -4.045 0.198 1.918 -0.474 1.417 -0.742 RESID 70 (N): 3.434 -0.112 -0.033 1.240 -0.619 0.981 RESID 71 (K): 1.951 -2.224 -1.885 0.523 -0.116 -0.549 RESID 72 (E): -8.480 0.039 -0.717 -0.784 2.554 -0.923 RESID 73 (R): -2.075 -0.719 0.102 0.315 1.401 0.062 RESID 74 (E): 5.329 0.062 1.076 0.333 1.684 2.057 RESID 75 (C): 3.933 -0.635 -0.223 -1.041 -2.720 1.336 RESID 76 (E): 5.319 -0.290 0.849 2.461 -0.894 -0.485 RESID 77 (D): 0.825 -0.027 1.682 0.315 -0.660 0.253 RESID 78 (K): -2.086 0.241 -2.797 -0.989 -0.307 0.235 RESID 79 (E): -2.299 0.299 -1.174 -3.428 1.748 -0.708 RESID 80 (V): 0.474 -0.358 -0.359 -0.779 0.358 -0.312 RESID 81 (H): -4.735 0.450 -1.247 -0.692 -1.303 0.443 RESID 82 (K): 1.471 0.002 -0.227 -0.514 0.567 -0.208 RESID 83 (V): 1.456 -0.046 -0.010 0.168 -0.506 -0.075 RESID 84 (K): 0.820 -0.342 -1.018 0.867 0.039 0.967 RESID 85 (V): -4.080 -0.369 -0.052 1.551 0.160 -0.487 RESID 86 (Y): -2.535 -0.261 0.238 2.614 1.579 -0.643 RESID 87 (V): 3.813 0.043 0.489 1.966 0.087 -0.684 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 86 Average Difference: 0.714 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 90 Average Difference: 0.065 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 86 Average Difference: -0.029 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 89 Average Difference: -0.092 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 87 Average Difference: -0.153 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 86 Average Difference: -0.050 +/- 0.608 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.448 -0.318 RESID -1 (H): CA 54.849 54.849 57.833 -2.984 RESID -1 (H): CB 31.673 31.673 29.928 1.745 RESID 0 (M): N 120.413 120.413 119.968 0.445 RESID 0 (M): HA 4.350 4.350 4.224 0.126 RESID 0 (M): C 175.829 175.829 174.379 1.450 RESID 0 (M): CA 55.134 55.134 56.744 -1.610 RESID 0 (M): CB 32.391 32.391 32.347 0.044 RESID 0 (M): H 8.332 8.332 8.014 0.318 RESID 1 (M): N 121.120 121.120 119.498 1.622 RESID 1 (M): HA 4.443 4.443 4.726 -0.283 RESID 1 (M): C 175.772 175.772 174.289 1.483 RESID 1 (M): CA 55.446 55.446 54.227 1.219 RESID 1 (M): CB 32.774 32.774 35.808 -3.034 RESID 1 (M): H 8.287 8.287 7.769 0.518 RESID 2 (A): N 125.673 125.673 123.199 2.474 RESID 2 (A): HA 4.367 4.367 4.370 -0.003 RESID 2 (A): C 177.821 177.821 178.978 -1.157 RESID 2 (A): CA 52.568 52.568 52.305 0.263 RESID 2 (A): CB 19.237 19.237 19.094 0.143 RESID 2 (A): H 8.373 8.373 8.705 -0.332 RESID 3 (T): N 113.038 113.038 115.419 -2.381 RESID 3 (T): HA 4.354 4.354 3.984 0.370 RESID 3 (T): C 174.577 174.577 174.470 0.107 RESID 3 (T): CA 61.679 61.679 64.848 -3.169 RESID 3 (T): CB 69.864 69.864 69.037 0.827 RESID 3 (T): H 8.099 8.099 8.432 -0.333 RESID 4 (S): N 117.235 117.235 116.664 0.571 RESID 4 (S): HA 4.440 4.440 4.686 -0.246 RESID 4 (S): C 173.887 173.887 172.940 0.947 RESID 4 (S): CA 58.314 58.314 57.773 0.541 RESID 4 (S): CB 63.951 63.951 64.210 -0.259 RESID 4 (S): H 8.238 8.238 8.224 0.014 RESID 5 (D): N 122.543 122.543 120.691 1.852 RESID 5 (D): HA 4.583 4.583 4.810 -0.227 RESID 5 (D): C 175.690 175.690 174.407 1.283 RESID 5 (D): CA 54.146 54.146 52.834 1.312 RESID 5 (D): CB 41.166 41.166 44.090 -2.924 RESID 5 (D): H 8.321 8.321 7.586 0.735 RESID 6 (V): N 121.235 121.235 120.432 0.803 RESID 6 (V): HA 4.098 4.098 4.323 -0.225 RESID 6 (V): C 175.211 175.211 175.173 0.038 RESID 6 (V): CA 62.322 62.322 61.955 0.367 RESID 6 (V): CB 32.581 32.581 32.756 -0.175 RESID 6 (V): H 7.942 7.942 8.487 -0.545 RESID 7 (K): N 125.356 125.356 128.922 -3.566 RESID 7 (K): CA 53.311 53.311 52.990 0.321 RESID 7 (K): CB 33.494 33.494 33.308 0.186 RESID 7 (K): H 8.383 8.383 8.457 -0.074 RESID 8 (P): HA 3.959 3.959 4.594 -0.635 RESID 8 (P): C 176.346 176.346 176.185 0.161 RESID 8 (P): CA 62.993 62.993 63.201 -0.208 RESID 8 (P): CB 32.003 32.003 32.297 -0.294 RESID 9 (K): N 122.609 122.609 121.878 0.731 RESID 9 (K): HA 4.287 4.287 4.517 -0.230 RESID 9 (K): C 177.164 177.164 176.378 0.786 RESID 9 (K): CA 57.222 57.222 56.298 0.924 RESID 9 (K): CB 33.962 33.962 33.747 0.215 RESID 9 (K): H 9.393 9.393 8.551 0.842 RESID 10 (S): N 111.655 111.655 113.456 -1.801 RESID 10 (S): HA 4.563 4.563 4.664 -0.101 RESID 10 (S): C 171.697 171.697 172.219 -0.522 RESID 10 (S): CA 57.614 57.614 58.218 -0.604 RESID 10 (S): CB 64.687 64.687 66.151 -1.464 RESID 10 (S): H 7.846 7.846 7.790 0.056 RESID 11 (I): N 121.054 121.054 120.254 0.800 RESID 11 (I): HA 4.531 4.531 4.666 -0.135 RESID 11 (I): C 175.460 175.460 174.290 1.170 RESID 11 (I): CA 60.794 60.794 60.976 -0.182 RESID 11 (I): CB 41.105 41.105 41.951 -0.846 RESID 11 (I): H 8.128 8.128 8.414 -0.286 RESID 12 (S): N 122.340 122.340 119.419 2.921 RESID 12 (S): HA 4.757 4.757 4.871 -0.114 RESID 12 (S): C 172.771 172.771 172.942 -0.171 RESID 12 (S): CA 56.498 56.498 55.870 0.628 RESID 12 (S): CB 65.418 65.418 65.238 0.180 RESID 12 (S): H 8.782 8.782 9.071 -0.289 RESID 13 (R): N 119.603 119.603 119.894 -0.291 RESID 13 (R): HA 4.876 4.876 4.516 0.360 RESID 13 (R): C 176.720 176.720 175.926 0.794 RESID 13 (R): CA 54.308 54.308 55.000 -0.692 RESID 13 (R): CB 31.754 31.754 31.330 0.424 RESID 13 (R): H 8.374 8.374 8.500 -0.126 RESID 14 (A): N 127.004 127.004 128.239 -1.235 RESID 14 (A): HA 4.110 4.110 4.284 -0.174 RESID 14 (A): C 176.523 176.523 176.982 -0.459 RESID 14 (A): CA 52.542 52.542 52.390 0.152 RESID 14 (A): CB 20.087 20.087 19.968 0.119 RESID 14 (A): H 8.725 8.725 8.210 0.515 RESID 15 (K): N 117.157 117.157 120.179 -3.022 RESID 15 (K): HA 4.372 4.372 4.379 -0.007 RESID 15 (K): C 176.383 176.383 177.089 -0.706 RESID 15 (K): CA 56.626 56.626 57.438 -0.812 RESID 15 (K): CB 34.610 34.610 33.351 1.259 RESID 15 (K): H 8.518 8.518 8.654 -0.136 RESID 16 (K): N 116.265 116.265 118.903 -2.638 RESID 16 (K): HA 4.575 4.575 4.561 0.014 RESID 16 (K): C 174.584 174.584 174.936 -0.352 RESID 16 (K): CA 54.694 54.694 54.472 0.222 RESID 16 (K): CB 35.604 35.604 34.666 0.938 RESID 16 (K): H 7.429 7.429 7.492 -0.063 RESID 17 (W): N 123.638 123.638 122.912 0.726 RESID 17 (W): HA 3.785 3.785 4.765 -0.980 RESID 17 (W): C 174.781 174.781 174.513 0.268 RESID 17 (W): CA 61.877 61.877 58.107 3.770 RESID 17 (W): CB 28.921 28.921 30.135 -1.214 RESID 17 (W): H 9.412 9.412 8.742 0.670 RESID 18 (S): N 119.926 119.926 120.384 -0.458 RESID 18 (S): HA 3.831 3.831 3.934 -0.103 RESID 18 (S): C 172.100 172.100 173.980 -1.880 RESID 18 (S): CA 56.830 56.830 56.456 0.374 RESID 18 (S): CB 66.241 66.241 66.974 -0.733 RESID 18 (S): H 6.081 6.081 7.649 -1.568 RESID 19 (E): N 120.673 120.673 122.272 -1.599 RESID 19 (E): HA 3.647 3.647 4.079 -0.432 RESID 19 (E): C 177.682 177.682 178.269 -0.587 RESID 19 (E): CA 60.579 60.579 59.315 1.264 RESID 19 (E): CB 28.623 28.623 29.436 -0.813 RESID 19 (E): H 9.355 9.355 8.712 0.643 RESID 20 (E): N 117.979 117.979 119.272 -1.293 RESID 20 (E): HA 4.224 4.224 4.115 0.109 RESID 20 (E): C 179.454 179.454 178.468 0.986 RESID 20 (E): CA 59.251 59.251 58.870 0.381 RESID 20 (E): CB 29.715 29.715 28.960 0.755 RESID 20 (E): H 7.946 7.946 8.480 -0.534 RESID 21 (I): N 121.560 121.560 120.187 1.373 RESID 21 (I): HA 3.777 3.777 3.825 -0.048 RESID 21 (I): C 176.700 176.700 177.836 -1.136 RESID 21 (I): CA 61.978 61.978 63.353 -1.375 RESID 21 (I): CB 36.094 36.094 36.579 -0.485 RESID 21 (I): H 7.122 7.122 8.013 -0.891 RESID 22 (E): N 121.372 121.372 120.972 0.400 RESID 22 (E): HA 3.999 3.999 3.987 0.012 RESID 22 (E): C 178.416 178.416 178.680 -0.264 RESID 22 (E): CA 59.018 59.018 60.285 -1.267 RESID 22 (E): CB 28.152 28.152 29.171 -1.018 RESID 22 (E): H 8.017 8.017 8.114 -0.097 RESID 23 (N): N 114.717 114.717 118.147 -3.430 RESID 23 (N): HA 4.737 4.737 4.561 0.176 RESID 23 (N): C 177.565 177.565 177.865 -0.300 RESID 23 (N): CA 56.364 56.364 56.291 0.073 RESID 23 (N): CB 38.806 38.806 38.441 0.364 RESID 23 (N): H 7.352 7.352 7.815 -0.463 RESID 24 (L): N 122.083 122.083 120.980 1.103 RESID 24 (L): HA 4.403 4.403 3.909 0.494 RESID 24 (L): C 178.487 178.487 179.214 -0.727 RESID 24 (L): CA 59.497 59.497 58.018 1.479 RESID 24 (L): CB 42.235 42.235 41.785 0.450 RESID 24 (L): H 8.232 8.232 7.693 0.539 RESID 25 (Y): N 118.898 118.898 120.261 -1.363 RESID 25 (Y): HA 4.075 4.075 4.160 -0.085 RESID 25 (Y): C 177.164 177.164 177.628 -0.464 RESID 25 (Y): CA 61.541 61.541 61.163 0.378 RESID 25 (Y): CB 37.534 37.534 38.251 -0.717 RESID 25 (Y): H 9.056 9.056 8.837 0.219 RESID 26 (R): N 119.000 119.000 118.840 0.160 RESID 26 (R): HA 3.358 3.358 3.600 -0.242 RESID 26 (R): C 179.709 179.709 178.856 0.853 RESID 26 (R): CA 60.269 60.269 59.407 0.862 RESID 26 (R): CB 28.594 28.594 29.661 -1.067 RESID 26 (R): H 7.672 7.672 8.129 -0.457 RESID 27 (F): N 119.640 119.640 120.130 -0.490 RESID 27 (F): HA 3.870 3.870 4.102 -0.232 RESID 27 (F): C 178.542 178.542 177.970 0.572 RESID 27 (F): CA 64.432 64.432 62.172 2.260 RESID 27 (F): CB 37.960 37.960 38.521 -0.561 RESID 27 (F): H 8.497 8.497 8.964 -0.467 RESID 28 (Q): N 120.400 120.400 118.728 1.672 RESID 28 (Q): HA 4.725 4.725 4.014 0.711 RESID 28 (Q): C 182.258 182.258 178.617 3.641 RESID 28 (Q): CA 58.963 58.963 58.734 0.229 RESID 28 (Q): CB 26.761 26.761 28.609 -1.848 RESID 28 (Q): H 8.995 8.995 8.700 0.295 RESID 29 (Q): N 122.649 122.649 117.862 4.787 RESID 29 (Q): HA 3.956 3.956 3.852 0.104 RESID 29 (Q): C 177.046 177.046 177.989 -0.943 RESID 29 (Q): CA 58.229 58.229 58.098 0.131 RESID 29 (Q): CB 29.211 29.211 28.189 1.022 RESID 29 (Q): H 8.728 8.728 8.051 0.677 RESID 30 (A): N 117.672 117.672 117.587 0.085 RESID 30 (A): HA 4.129 4.129 3.850 0.279 RESID 30 (A): C 175.371 175.371 176.937 -1.566 RESID 30 (A): CA 52.212 52.212 52.953 -0.741 RESID 30 (A): CB 19.196 19.196 18.790 0.406 RESID 30 (A): H 7.120 7.120 7.800 -0.680 RESID 31 (G): N 103.200 103.200 103.612 -0.412 RESID 31 (G): C 173.625 173.625 173.597 0.028 RESID 31 (G): CA 45.308 45.308 44.673 0.635 RESID 31 (G): H 7.474 7.474 7.530 -0.056 RESID 32 (Y): N 121.303 121.303 119.384 1.919 RESID 32 (Y): HA 4.937 4.937 4.876 0.061 RESID 32 (Y): C 174.419 174.419 175.853 -1.434 RESID 32 (Y): CA 56.212 56.212 54.809 1.403 RESID 32 (Y): CB 42.414 42.414 40.305 2.109 RESID 32 (Y): H 8.403 8.403 7.842 0.561 RESID 33 (R): N 118.245 118.245 118.588 -0.343 RESID 33 (R): HA 3.951 3.951 4.066 -0.115 RESID 33 (R): C 175.618 175.618 175.262 0.356 RESID 33 (R): CA 60.574 60.574 57.004 3.571 RESID 33 (R): CB 31.985 31.985 30.824 1.161 RESID 33 (R): H 9.571 9.571 8.691 0.880 RESID 34 (D): N 105.630 105.630 118.207 -12.577 RESID 34 (D): HA 3.823 3.823 4.131 -0.308 RESID 34 (D): C 174.754 174.754 176.049 -1.295 RESID 34 (D): CA 52.265 52.265 52.789 -0.524 RESID 34 (D): CB 39.819 39.819 42.414 -2.595 RESID 34 (D): H 6.995 6.995 7.877 -0.882 RESID 35 (E): N 118.215 118.215 121.318 -3.103 RESID 35 (E): HA 2.903 2.903 4.284 -1.381 RESID 35 (E): C 177.043 177.043 178.310 -1.267 RESID 35 (E): CA 58.601 58.601 59.903 -1.302 RESID 35 (E): CB 30.113 30.113 29.247 0.866 RESID 35 (E): H 7.818 7.818 8.597 -0.779 RESID 36 (I): N 118.404 118.404 121.606 -3.202 RESID 36 (I): HA 3.421 3.421 3.643 -0.222 RESID 36 (I): C 179.143 179.143 178.262 0.881 RESID 36 (I): CA 64.460 64.460 65.433 -0.973 RESID 36 (I): CB 36.502 36.502 37.505 -1.003 RESID 36 (I): H 6.833 6.833 7.832 -0.999 RESID 37 (E): N 120.573 120.573 119.195 1.378 RESID 37 (E): HA 4.006 4.006 4.001 0.005 RESID 37 (E): C 178.417 178.417 178.890 -0.473 RESID 37 (E): CA 59.424 59.424 59.107 0.317 RESID 37 (E): CB 29.898 29.898 29.211 0.687 RESID 37 (E): H 8.463 8.463 7.978 0.485 RESID 38 (Y): N 117.942 117.942 121.089 -3.147 RESID 38 (Y): HA 3.483 3.483 3.232 0.251 RESID 38 (Y): C 176.772 176.772 177.676 -0.904 RESID 38 (Y): CA 62.767 62.767 59.675 3.092 RESID 38 (Y): CB 39.979 39.979 37.818 2.162 RESID 38 (Y): H 7.949 7.949 8.013 -0.064 RESID 39 (K): N 115.539 115.539 117.923 -2.384 RESID 39 (K): HA 3.648 3.648 3.518 0.130 RESID 39 (K): C 179.543 179.543 179.087 0.456 RESID 39 (K): CA 60.647 60.647 59.438 1.209 RESID 39 (K): CB 32.223 32.223 32.056 0.167 RESID 39 (K): H 8.287 8.287 8.431 -0.144 RESID 40 (Q): N 118.265 118.265 119.667 -1.402 RESID 40 (Q): HA 4.011 4.011 4.002 0.009 RESID 40 (Q): C 178.263 178.263 177.834 0.429 RESID 40 (Q): CA 58.753 58.753 58.621 0.132 RESID 40 (Q): CB 28.576 28.576 28.681 -0.105 RESID 40 (Q): H 7.605 7.605 7.637 -0.032 RESID 41 (V): N 118.627 118.627 118.869 -0.242 RESID 41 (V): HA 3.762 3.762 3.697 0.065 RESID 41 (V): C 178.092 178.092 177.747 0.345 RESID 41 (V): CA 65.709 65.709 65.636 0.073 RESID 41 (V): CB 32.642 32.642 31.826 0.815 RESID 41 (V): H 8.470 8.470 8.287 0.183 RESID 42 (K): N 115.117 115.117 116.240 -1.123 RESID 42 (K): HA 4.250 4.250 4.478 -0.228 RESID 42 (K): C 176.102 176.102 175.562 0.540 RESID 42 (K): CA 53.901 53.901 54.904 -1.003 RESID 42 (K): CB 31.165 31.165 32.706 -1.541 RESID 42 (K): H 8.263 8.263 7.501 0.762 RESID 43 (Q): N 116.108 116.108 116.903 -0.795 RESID 43 (Q): HA 3.968 3.968 3.951 0.017 RESID 43 (Q): C 175.125 175.125 175.146 -0.021 RESID 43 (Q): CA 56.555 56.555 56.645 -0.090 RESID 43 (Q): CB 25.912 25.912 25.980 -0.068 RESID 43 (Q): H 7.717 7.717 7.884 -0.167 RESID 44 (V): N 110.285 110.285 113.168 -2.883 RESID 44 (V): HA 4.558 4.558 4.397 0.161 RESID 44 (V): C 175.431 175.431 174.571 0.860 RESID 44 (V): CA 59.240 59.240 60.530 -1.290 RESID 44 (V): CB 34.732 34.732 34.866 -0.134 RESID 44 (V): H 6.817 6.817 7.666 -0.849 RESID 45 (A): N 123.422 123.422 120.989 2.433 RESID 45 (A): HA 4.355 4.355 4.419 -0.064 RESID 45 (A): C 177.543 177.543 177.059 0.484 RESID 45 (A): CA 52.821 52.821 52.775 0.046 RESID 45 (A): CB 19.812 19.812 20.014 -0.202 RESID 45 (A): H 8.571 8.571 8.235 0.336 RESID 46 (M): N 114.808 114.808 120.911 -6.103 RESID 46 (M): HA 4.724 4.724 4.631 0.093 RESID 46 (M): C 173.698 173.698 175.115 -1.417 RESID 46 (M): CA 54.230 54.230 54.467 -0.237 RESID 46 (M): CB 34.793 34.793 33.103 1.690 RESID 46 (M): H 7.657 7.657 7.850 -0.193 RESID 47 (V): N 120.757 120.757 124.455 -3.698 RESID 47 (V): HA 4.279 4.279 4.287 -0.008 RESID 47 (V): C 174.985 174.985 175.108 -0.123 RESID 47 (V): CA 61.036 61.036 61.377 -0.341 RESID 47 (V): CB 33.826 33.826 33.674 0.152 RESID 47 (V): H 8.459 8.459 8.420 0.039 RESID 48 (D): N 126.251 126.251 127.616 -1.365 RESID 48 (D): HA 4.473 4.473 4.661 -0.188 RESID 48 (D): C 175.819 175.819 174.964 0.855 RESID 48 (D): CA 55.472 55.472 54.534 0.938 RESID 48 (D): CB 42.134 42.134 41.389 0.745 RESID 48 (D): H 8.929 8.929 8.661 0.268 RESID 49 (R): N 122.995 122.995 120.885 2.110 RESID 49 (R): HA 4.759 4.759 5.351 -0.592 RESID 49 (R): C 176.363 176.363 175.205 1.158 RESID 49 (R): CA 54.614 54.614 54.443 0.171 RESID 49 (R): CB 34.470 34.470 34.755 -0.285 RESID 49 (R): H 8.534 8.534 8.224 0.310 RESID 50 (W): N 125.191 125.191 122.073 3.118 RESID 50 (W): HA 4.664 4.664 5.149 -0.485 RESID 50 (W): CA 55.595 55.595 55.537 0.058 RESID 50 (W): CB 29.113 29.113 29.042 0.071 RESID 50 (W): H 9.111 9.111 8.411 0.700 RESID 51 (P): HA 4.345 4.345 4.213 0.132 RESID 51 (P): C 178.698 178.698 177.596 1.102 RESID 51 (P): CA 64.574 64.574 65.278 -0.704 RESID 51 (P): CB 32.163 32.163 32.014 0.149 RESID 52 (E): N 116.570 116.570 118.193 -1.623 RESID 52 (E): HA 3.970 3.970 4.187 -0.217 RESID 52 (E): C 178.031 178.031 177.851 0.180 RESID 52 (E): CA 60.758 60.758 58.795 1.963 RESID 52 (E): CB 29.614 29.614 29.451 0.163 RESID 52 (E): H 9.951 9.951 9.063 0.888 RESID 53 (T): N 103.788 103.788 106.928 -3.140 RESID 53 (T): HA 4.135 4.135 4.425 -0.290 RESID 53 (T): C 175.731 175.731 174.845 0.886 RESID 53 (T): CA 60.427 60.427 61.729 -1.302 RESID 53 (T): CB 70.762 70.762 71.053 -0.291 RESID 53 (T): H 7.120 7.120 7.727 -0.607 RESID 54 (G): N 109.195 109.195 110.788 -1.593 RESID 54 (G): C 174.593 174.593 174.427 0.166 RESID 54 (G): CA 45.748 45.748 45.092 0.656 RESID 54 (G): H 8.227 8.227 8.156 0.071 RESID 55 (Y): N 119.038 119.038 118.427 0.611 RESID 55 (Y): HA 5.705 5.705 4.533 1.172 RESID 55 (Y): C 177.556 177.556 176.472 1.084 RESID 55 (Y): CA 53.730 53.730 57.475 -3.745 RESID 55 (Y): CB 38.741 38.741 39.230 -0.489 RESID 55 (Y): H 7.353 7.353 7.377 -0.024 RESID 56 (V): N 120.089 120.089 120.725 -0.636 RESID 56 (V): HA 3.613 3.613 4.065 -0.452 RESID 56 (V): C 174.564 174.564 176.895 -2.331 RESID 56 (V): CA 64.767 64.767 64.343 0.424 RESID 56 (V): CB 32.767 32.767 31.068 1.699 RESID 56 (V): H 8.252 8.252 9.102 -0.850 RESID 57 (K): N 127.233 127.233 128.197 -0.964 RESID 57 (K): HA 4.448 4.448 4.755 -0.307 RESID 57 (K): C 175.256 175.256 176.443 -1.187 RESID 57 (K): CA 57.983 57.983 59.333 -1.350 RESID 57 (K): CB 35.250 35.250 33.792 1.458 RESID 57 (K): H 9.005 9.005 9.133 -0.128 RESID 58 (K): N 115.918 115.918 115.302 0.616 RESID 58 (K): HA 5.370 5.370 5.021 0.349 RESID 58 (K): C 174.030 174.030 174.373 -0.343 RESID 58 (K): CA 54.854 54.854 55.223 -0.369 RESID 58 (K): CB 35.823 35.823 36.135 -0.312 RESID 58 (K): H 6.921 6.921 7.596 -0.675 RESID 59 (L): N 121.666 121.666 121.690 -0.024 RESID 59 (L): HA 4.649 4.649 4.578 0.071 RESID 59 (L): C 174.451 174.451 174.937 -0.486 RESID 59 (L): CA 53.472 53.472 54.330 -0.858 RESID 59 (L): CB 46.939 46.939 46.446 0.493 RESID 59 (L): H 8.793 8.793 8.807 -0.014 RESID 60 (Q): N 121.710 121.710 124.744 -3.034 RESID 60 (Q): HA 4.436 4.436 4.405 0.031 RESID 60 (Q): C 176.636 176.636 175.476 1.160 RESID 60 (Q): CA 54.917 54.917 55.860 -0.943 RESID 60 (Q): CB 30.336 30.336 29.414 0.922 RESID 60 (Q): H 8.879 8.879 8.484 0.395 RESID 61 (R): N 126.172 126.172 124.623 1.549 RESID 61 (R): HA 4.543 4.543 4.132 0.411 RESID 61 (R): C 178.315 178.315 177.876 0.439 RESID 61 (R): CA 57.573 57.573 55.384 2.189 RESID 61 (R): CB 31.901 31.901 30.717 1.184 RESID 61 (R): H 9.387 9.387 8.610 0.777 RESID 62 (R): N 123.754 123.754 120.343 3.411 RESID 62 (R): HA 3.868 3.868 4.157 -0.289 RESID 62 (R): C 176.508 176.508 176.049 0.459 RESID 62 (R): CA 59.863 59.863 57.773 2.090 RESID 62 (R): CB 29.464 29.464 28.982 0.482 RESID 62 (R): H 9.385 9.385 8.343 1.042 RESID 63 (D): N 116.155 116.155 119.162 -3.007 RESID 63 (D): HA 4.431 4.431 4.680 -0.249 RESID 63 (D): C 176.163 176.163 175.356 0.807 RESID 63 (D): CA 53.186 53.186 53.420 -0.235 RESID 63 (D): CB 39.756 39.756 40.098 -0.342 RESID 63 (D): H 7.505 7.505 7.991 -0.486 RESID 64 (N): N 110.183 110.183 114.360 -4.177 RESID 64 (N): HA 4.087 4.087 4.227 -0.140 RESID 64 (N): C 175.432 175.432 173.468 1.964 RESID 64 (N): CA 55.430 55.430 54.512 0.918 RESID 64 (N): CB 36.034 36.034 36.047 -0.014 RESID 64 (N): H 7.791 7.791 8.053 -0.262 RESID 65 (T): N 112.736 112.736 109.845 2.891 RESID 65 (T): HA 4.414 4.414 4.498 -0.084 RESID 65 (T): C 173.653 173.653 173.847 -0.194 RESID 65 (T): CA 62.342 62.342 59.993 2.349 RESID 65 (T): CB 70.946 70.946 71.262 -0.316 RESID 65 (T): H 7.921 7.921 7.039 0.882 RESID 66 (F): N 118.850 118.850 125.616 -6.766 RESID 66 (F): HA 5.144 5.144 4.485 0.659 RESID 66 (F): C 174.762 174.762 174.880 -0.118 RESID 66 (F): CA 58.479 58.479 58.776 -0.297 RESID 66 (F): CB 42.263 42.263 39.281 2.982 RESID 66 (F): H 8.926 8.926 8.865 0.061 RESID 67 (F): N 124.259 124.259 127.274 -3.015 RESID 67 (F): HA 4.664 4.664 4.748 -0.084 RESID 67 (F): C 173.553 173.553 173.228 0.325 RESID 67 (F): CA 55.904 55.904 56.155 -0.251 RESID 67 (F): CB 42.337 42.337 42.078 0.259 RESID 67 (F): H 9.142 9.142 8.431 0.711 RESID 68 (Y): N 122.881 122.881 126.658 -3.777 RESID 68 (Y): HA 4.871 4.871 4.469 0.402 RESID 68 (Y): C 174.835 174.835 175.083 -0.248 RESID 68 (Y): CA 57.393 57.393 58.444 -1.051 RESID 68 (Y): CB 40.189 40.189 38.781 1.408 RESID 68 (Y): H 8.064 8.064 8.153 -0.089 RESID 69 (Y): N 118.675 118.675 123.976 -5.301 RESID 69 (Y): HA 5.025 5.025 4.604 0.421 RESID 69 (Y): C 177.181 177.181 175.234 1.947 RESID 69 (Y): CA 56.912 56.912 57.324 -0.412 RESID 69 (Y): CB 43.423 43.423 41.172 2.251 RESID 69 (Y): H 8.384 8.384 8.658 -0.274 RESID 70 (N): N 122.917 122.917 119.478 3.439 RESID 70 (N): HA 4.795 4.795 4.800 -0.005 RESID 70 (N): C 175.433 175.433 175.940 -0.507 RESID 70 (N): CA 53.359 53.359 52.130 1.229 RESID 70 (N): CB 39.377 39.377 39.435 -0.058 RESID 70 (N): H 9.832 9.832 8.663 1.169 RESID 71 (K): N 123.116 123.116 124.851 -1.735 RESID 71 (K): HA 2.239 2.239 4.346 -2.107 RESID 71 (K): C 175.495 175.495 178.006 -2.511 RESID 71 (K): CA 58.421 58.421 58.488 -0.067 RESID 71 (K): CB 32.077 32.077 32.043 0.034 RESID 71 (K): H 8.047 8.047 8.697 -0.650 RESID 72 (E): N 113.242 113.242 121.647 -8.405 RESID 72 (E): HA 4.378 4.378 4.285 0.093 RESID 72 (E): C 175.018 175.018 175.914 -0.896 RESID 72 (E): CA 54.807 54.807 55.965 -1.158 RESID 72 (E): CB 30.432 30.432 28.406 2.026 RESID 72 (E): H 7.335 7.335 8.545 -1.210 RESID 73 (R): N 118.120 118.120 120.584 -2.464 RESID 73 (R): HA 3.354 3.354 3.955 -0.601 RESID 73 (R): C 175.859 175.859 176.214 -0.355 RESID 73 (R): CA 57.674 57.674 57.503 0.171 RESID 73 (R): CB 31.134 31.134 30.341 0.793 RESID 73 (R): H 8.174 8.174 8.480 -0.306 RESID 74 (E): N 127.360 127.360 124.010 3.350 RESID 74 (E): HA 4.493 4.493 4.324 0.169 RESID 74 (E): C 176.415 176.415 175.188 1.227 RESID 74 (E): CA 57.061 57.061 55.730 1.331 RESID 74 (E): CB 33.462 33.462 29.584 3.878 RESID 74 (E): H 10.788 10.788 8.494 2.294 RESID 75 (C): N 123.441 123.441 118.558 4.883 RESID 75 (C): HA 3.476 3.476 4.222 -0.746 RESID 75 (C): C 174.198 174.198 174.404 -0.206 RESID 75 (C): CA 59.022 59.022 58.168 0.854 RESID 75 (C): CB 26.222 26.222 29.580 -3.358 RESID 75 (C): H 9.198 9.198 7.853 1.345 RESID 76 (E): N 131.177 131.177 122.841 8.336 RESID 76 (E): HA 3.995 3.995 4.316 -0.321 RESID 76 (E): C 177.122 177.122 175.825 1.297 RESID 76 (E): CA 56.816 56.816 54.847 1.969 RESID 76 (E): CB 30.668 30.668 32.013 -1.345 RESID 76 (E): H 8.452 8.452 8.352 0.100 RESID 77 (D): N 123.154 123.154 120.874 2.280 RESID 77 (D): HA 4.336 4.336 4.377 -0.041 RESID 77 (D): C 179.545 179.545 177.876 1.669 RESID 77 (D): CA 58.610 58.610 57.467 1.143 RESID 77 (D): CB 39.949 39.949 40.443 -0.494 RESID 77 (D): H 9.067 9.067 8.847 0.220 RESID 78 (K): N 116.055 116.055 118.830 -2.775 RESID 78 (K): HA 4.298 4.298 4.013 0.285 RESID 78 (K): C 176.146 176.146 178.764 -2.618 RESID 78 (K): CA 58.484 58.484 59.741 -1.257 RESID 78 (K): CB 31.840 31.840 32.197 -0.357 RESID 78 (K): H 8.664 8.664 8.320 0.344 RESID 79 (E): N 117.481 117.481 119.329 -1.848 RESID 79 (E): HA 4.447 4.447 4.147 0.300 RESID 79 (E): C 177.666 177.666 178.971 -1.305 RESID 79 (E): CA 55.605 55.605 58.897 -3.292 RESID 79 (E): CB 30.988 30.988 29.252 1.736 RESID 79 (E): H 7.735 7.735 8.425 -0.690 RESID 80 (V): N 121.192 121.192 119.978 1.214 RESID 80 (V): HA 3.243 3.243 3.730 -0.487 RESID 80 (V): C 176.731 176.731 177.258 -0.527 RESID 80 (V): CA 66.875 66.875 66.260 0.615 RESID 80 (V): CB 32.173 32.173 31.400 0.773 RESID 80 (V): H 7.274 7.274 7.431 -0.157 RESID 81 (H): N 112.861 112.861 117.475 -4.614 RESID 81 (H): HA 4.648 4.648 4.296 0.352 RESID 81 (H): C 175.330 175.330 176.546 -1.216 RESID 81 (H): CA 57.747 57.747 59.038 -1.291 RESID 81 (H): CB 29.180 29.180 30.421 -1.241 RESID 81 (H): H 8.157 8.157 7.805 0.352 RESID 82 (K): N 117.850 117.850 116.727 1.123 RESID 82 (K): HA 4.011 4.011 4.313 -0.302 RESID 82 (K): C 177.430 177.430 177.664 -0.234 RESID 82 (K): CA 56.591 56.591 57.260 -0.668 RESID 82 (K): CB 33.083 33.083 32.791 0.292 RESID 82 (K): H 7.264 7.264 7.662 -0.399 RESID 83 (V): N 123.619 123.619 121.427 2.192 RESID 83 (V): HA 3.880 3.880 4.078 -0.198 RESID 83 (V): C 175.239 175.239 175.087 0.152 RESID 83 (V): CA 63.812 63.812 62.553 1.259 RESID 83 (V): CB 31.548 31.548 32.443 -0.895 RESID 83 (V): H 8.126 8.126 7.831 0.295 RESID 84 (K): N 128.994 128.994 126.654 2.340 RESID 84 (K): HA 4.453 4.453 4.711 -0.258 RESID 84 (K): C 174.399 174.399 175.543 -1.144 RESID 84 (K): CA 55.817 55.817 55.102 0.715 RESID 84 (K): CB 34.106 34.106 34.836 -0.730 RESID 84 (K): H 9.031 9.031 8.095 0.936 RESID 85 (V): N 120.723 120.723 121.056 -0.333 RESID 85 (V): HA 4.030 4.030 4.561 -0.531 RESID 85 (V): C 175.482 175.482 174.959 0.523 RESID 85 (V): CA 61.642 61.642 59.777 1.865 RESID 85 (V): CB 32.488 32.488 33.179 -0.691 RESID 85 (V): H 8.299 8.299 9.118 -0.819 RESID 86 (Y): N 126.214 126.214 128.755 -2.541 RESID 86 (Y): HA 4.726 4.726 4.757 -0.031 RESID 86 (Y): C 175.214 175.214 174.934 0.280 RESID 86 (Y): CA 58.540 58.540 55.987 2.553 RESID 86 (Y): CB 41.052 41.052 38.848 2.204 RESID 86 (Y): H 8.077 8.077 8.905 -0.828 RESID 87 (V): N 123.680 123.680 121.082 2.598 RESID 87 (V): HA 4.196 4.196 4.201 -0.005 RESID 87 (V): C 174.322 174.322 174.400 -0.078 RESID 87 (V): CA 61.901 61.901 59.299 2.602 RESID 87 (V): CB 33.779 33.779 33.209 0.570 RESID 87 (V): H 8.133 8.133 8.746 -0.613 N HA C CA CB H RESID 0 (M): 0.445 0.126 1.450 -1.610 0.044 0.318 RESID 1 (M): 1.622 -0.283 1.483 1.219 -3.034 0.518 RESID 2 (A): 2.474 -0.003 -1.157 0.263 0.143 -0.332 RESID 3 (T): -2.381 0.370 0.107 -3.169 0.827 -0.333 RESID 4 (S): 0.571 -0.246 0.947 0.541 -0.259 0.014 RESID 5 (D): 1.852 -0.227 1.283 1.312 -2.924 0.735 RESID 6 (V): 0.803 -0.225 0.038 0.367 -0.175 -0.545 RESID 7 (K): -3.566 ----- ----- 0.321 0.186 -0.074 RESID 8 (P): ----- -0.635 0.161 -0.208 -0.294 ----- RESID 9 (K): 0.731 -0.230 0.786 0.924 0.215 0.842 RESID 10 (S): -1.801 -0.101 -0.522 -0.604 -1.464 0.056 RESID 11 (I): 0.800 -0.135 1.170 -0.182 -0.846 -0.286 RESID 12 (S): 2.921 -0.114 -0.171 0.628 0.180 -0.289 RESID 13 (R): -0.291 0.360 0.794 -0.692 0.424 -0.126 RESID 14 (A): -1.235 -0.174 -0.459 0.152 0.119 0.515 RESID 15 (K): -3.022 -0.007 -0.706 -0.812 1.259 -0.136 RESID 16 (K): -2.638 0.014 -0.352 0.222 0.938 -0.063 RESID 17 (W): 0.726 -0.980 0.268 3.770 -1.214 0.670 RESID 18 (S): -0.458 -0.103 -1.880 0.374 -0.733 -1.568 RESID 19 (E): -1.599 -0.432 -0.587 1.264 -0.813 0.643 RESID 20 (E): -1.293 0.109 0.986 0.381 0.755 -0.534 RESID 21 (I): 1.373 -0.048 -1.136 -1.375 -0.485 -0.891 RESID 22 (E): 0.400 0.012 -0.264 -1.267 -1.018 -0.097 RESID 23 (N): -3.430 0.176 -0.300 0.073 0.364 -0.463 RESID 24 (L): 1.103 0.494 -0.727 1.479 0.450 0.539 RESID 25 (Y): -1.363 -0.085 -0.464 0.378 -0.717 0.219 RESID 26 (R): 0.160 -0.242 0.853 0.862 -1.067 -0.457 RESID 27 (F): -0.490 -0.232 0.572 2.260 -0.561 -0.467 RESID 28 (Q): 1.672 0.711 3.641 0.229 -1.848 0.295 RESID 29 (Q): 4.787 0.104 -0.943 0.131 1.022 0.677 RESID 30 (A): 0.085 0.279 -1.566 -0.741 0.406 -0.680 RESID 31 (G): -0.412 ----- 0.028 0.635 ----- -0.056 RESID 32 (Y): 1.919 0.061 -1.434 1.403 2.109 0.561 RESID 33 (R): -0.343 -0.115 0.356 3.571 1.161 0.880 RESID 34 (D): -12.577 -0.308 -1.295 -0.524 -2.595 -0.882 RESID 35 (E): -3.103 -1.381 -1.267 -1.302 0.866 -0.779 RESID 36 (I): -3.202 -0.222 0.881 -0.973 -1.003 -0.999 RESID 37 (E): 1.378 0.005 -0.473 0.317 0.687 0.485 RESID 38 (Y): -3.147 0.251 -0.904 3.092 2.162 -0.064 RESID 39 (K): -2.384 0.130 0.456 1.209 0.167 -0.144 RESID 40 (Q): -1.402 0.009 0.429 0.132 -0.105 -0.032 RESID 41 (V): -0.242 0.065 0.345 0.073 0.815 0.183 RESID 42 (K): -1.123 -0.228 0.540 -1.003 -1.541 0.762 RESID 43 (Q): -0.795 0.017 -0.021 -0.090 -0.068 -0.167 RESID 44 (V): -2.883 0.161 0.860 -1.290 -0.134 -0.849 RESID 45 (A): 2.433 -0.064 0.484 0.046 -0.202 0.336 RESID 46 (M): -6.103 0.093 -1.417 -0.237 1.690 -0.193 RESID 47 (V): -3.698 -0.008 -0.123 -0.341 0.152 0.039 RESID 48 (D): -1.365 -0.188 0.855 0.938 0.745 0.268 RESID 49 (R): 2.110 -0.592 1.158 0.171 -0.285 0.310 RESID 50 (W): 3.118 -0.485 ----- 0.058 0.071 0.700 RESID 51 (P): ----- 0.132 1.102 -0.704 0.149 ----- RESID 52 (E): -1.623 -0.217 0.180 1.963 0.163 0.888 RESID 53 (T): -3.140 -0.290 0.886 -1.302 -0.291 -0.607 RESID 54 (G): -1.593 ----- 0.166 0.656 ----- 0.071 RESID 55 (Y): 0.611 1.172 1.084 -3.745 -0.489 -0.024 RESID 56 (V): -0.636 -0.452 -2.331 0.424 1.699 -0.850 RESID 57 (K): -0.964 -0.307 -1.187 -1.350 1.458 -0.128 RESID 58 (K): 0.616 0.349 -0.343 -0.369 -0.312 -0.675 RESID 59 (L): -0.024 0.071 -0.486 -0.858 0.493 -0.014 RESID 60 (Q): -3.034 0.031 1.160 -0.943 0.922 0.395 RESID 61 (R): 1.549 0.411 0.439 2.189 1.184 0.777 RESID 62 (R): 3.411 -0.289 0.459 2.090 0.482 1.042 RESID 63 (D): -3.007 -0.249 0.807 -0.235 -0.342 -0.486 RESID 64 (N): -4.177 -0.140 1.964 0.918 -0.014 -0.262 RESID 65 (T): 2.891 -0.084 -0.194 2.349 -0.316 0.882 RESID 66 (F): -6.766 0.659 -0.118 -0.297 2.982 0.061 RESID 67 (F): -3.015 -0.084 0.325 -0.251 0.259 0.711 RESID 68 (Y): -3.777 0.402 -0.248 -1.051 1.408 -0.089 RESID 69 (Y): -5.301 0.421 1.947 -0.412 2.251 -0.274 RESID 70 (N): 3.439 -0.005 -0.507 1.229 -0.058 1.169 RESID 71 (K): -1.735 -2.107 -2.511 -0.067 0.034 -0.650 RESID 72 (E): -8.405 0.093 -0.896 -1.158 2.026 -1.210 RESID 73 (R): -2.464 -0.601 -0.355 0.171 0.793 -0.306 RESID 74 (E): 3.350 0.169 1.227 1.331 3.878 2.294 RESID 75 (C): 4.883 -0.746 -0.206 0.854 -3.358 1.345 RESID 76 (E): 8.336 -0.321 1.297 1.969 -1.345 0.100 RESID 77 (D): 2.280 -0.041 1.669 1.143 -0.494 0.220 RESID 78 (K): -2.775 0.285 -2.618 -1.257 -0.357 0.344 RESID 79 (E): -1.848 0.300 -1.305 -3.292 1.736 -0.690 RESID 80 (V): 1.214 -0.487 -0.527 0.615 0.773 -0.157 RESID 81 (H): -4.614 0.352 -1.216 -1.291 -1.241 0.352 RESID 82 (K): 1.123 -0.302 -0.234 -0.668 0.292 -0.399 RESID 83 (V): 2.192 -0.198 0.152 1.259 -0.895 0.295 RESID 84 (K): 2.340 -0.258 -1.144 0.715 -0.730 0.936 RESID 85 (V): -0.333 -0.531 0.523 1.865 -0.691 -0.819 RESID 86 (Y): -2.541 -0.031 0.280 2.553 2.204 -0.828 RESID 87 (V): 2.598 -0.005 -0.078 2.602 0.570 -0.613 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 86 Average Difference: 0.626 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 90 Average Difference: 0.077 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 86 Average Difference: -0.022 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 89 Average Difference: -0.191 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 87 Average Difference: -0.128 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 86 Average Difference: -0.022 +/- 0.640 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.475 -0.345 RESID -1 (H): CA 54.849 54.849 56.261 -1.412 RESID -1 (H): CB 31.673 31.673 30.421 1.252 RESID 0 (M): N 120.413 120.413 119.848 0.565 RESID 0 (M): HA 4.350 4.350 4.623 -0.273 RESID 0 (M): C 175.829 175.829 175.434 0.395 RESID 0 (M): CA 55.134 55.134 55.528 -0.394 RESID 0 (M): CB 32.391 32.391 33.878 -1.487 RESID 0 (M): H 8.332 8.332 8.437 -0.105 RESID 1 (M): N 121.120 121.120 118.788 2.332 RESID 1 (M): HA 4.443 4.443 4.744 -0.301 RESID 1 (M): C 175.772 175.772 175.134 0.638 RESID 1 (M): CA 55.446 55.446 54.205 1.241 RESID 1 (M): CB 32.774 32.774 35.446 -2.672 RESID 1 (M): H 8.287 8.287 7.724 0.563 RESID 2 (A): N 125.673 125.673 125.704 -0.031 RESID 2 (A): HA 4.367 4.367 4.206 0.161 RESID 2 (A): C 177.821 177.821 177.618 0.203 RESID 2 (A): CA 52.568 52.568 53.331 -0.763 RESID 2 (A): CB 19.237 19.237 18.346 0.891 RESID 2 (A): H 8.373 8.373 8.794 -0.421 RESID 3 (T): N 113.038 113.038 114.002 -0.964 RESID 3 (T): HA 4.354 4.354 3.772 0.582 RESID 3 (T): C 174.577 174.577 174.865 -0.288 RESID 3 (T): CA 61.679 61.679 62.956 -1.277 RESID 3 (T): CB 69.864 69.864 67.516 2.348 RESID 3 (T): H 8.099 8.099 8.323 -0.224 RESID 4 (S): N 117.235 117.235 117.312 -0.077 RESID 4 (S): HA 4.440 4.440 4.030 0.410 RESID 4 (S): C 173.887 173.887 173.473 0.414 RESID 4 (S): CA 58.314 58.314 59.946 -1.632 RESID 4 (S): CB 63.951 63.951 63.549 0.402 RESID 4 (S): H 8.238 8.238 7.864 0.374 RESID 5 (D): N 122.543 122.543 120.915 1.628 RESID 5 (D): HA 4.583 4.583 4.804 -0.221 RESID 5 (D): C 175.690 175.690 174.921 0.769 RESID 5 (D): CA 54.146 54.146 53.903 0.243 RESID 5 (D): CB 41.166 41.166 41.349 -0.183 RESID 5 (D): H 8.321 8.321 8.402 -0.081 RESID 6 (V): N 121.235 121.235 124.350 -3.115 RESID 6 (V): HA 4.098 4.098 4.326 -0.228 RESID 6 (V): C 175.211 175.211 176.348 -1.137 RESID 6 (V): CA 62.322 62.322 60.936 1.386 RESID 6 (V): CB 32.581 32.581 33.610 -1.029 RESID 6 (V): H 7.942 7.942 8.332 -0.390 RESID 7 (K): N 125.356 125.356 128.034 -2.678 RESID 7 (K): CA 53.311 53.311 54.937 -1.625 RESID 7 (K): CB 33.494 33.494 31.712 1.782 RESID 7 (K): H 8.383 8.383 8.496 -0.113 RESID 8 (P): HA 3.959 3.959 4.444 -0.485 RESID 8 (P): C 176.346 176.346 176.019 0.327 RESID 8 (P): CA 62.993 62.993 63.068 -0.075 RESID 8 (P): CB 32.003 32.003 32.381 -0.378 RESID 9 (K): N 122.609 122.609 123.027 -0.418 RESID 9 (K): HA 4.287 4.287 4.206 0.081 RESID 9 (K): C 177.164 177.164 176.526 0.638 RESID 9 (K): CA 57.222 57.222 57.191 0.030 RESID 9 (K): CB 33.962 33.962 33.734 0.228 RESID 9 (K): H 9.393 9.393 8.724 0.669 RESID 10 (S): N 111.655 111.655 112.404 -0.749 RESID 10 (S): HA 4.563 4.563 4.696 -0.133 RESID 10 (S): C 171.697 171.697 172.129 -0.432 RESID 10 (S): CA 57.614 57.614 58.059 -0.445 RESID 10 (S): CB 64.687 64.687 66.674 -1.987 RESID 10 (S): H 7.846 7.846 7.720 0.126 RESID 11 (I): N 121.054 121.054 120.938 0.116 RESID 11 (I): HA 4.531 4.531 4.812 -0.281 RESID 11 (I): C 175.460 175.460 175.373 0.087 RESID 11 (I): CA 60.794 60.794 61.094 -0.301 RESID 11 (I): CB 41.105 41.105 40.532 0.572 RESID 11 (I): H 8.128 8.128 8.441 -0.313 RESID 12 (S): N 122.340 122.340 123.280 -0.940 RESID 12 (S): HA 4.757 4.757 4.818 -0.061 RESID 12 (S): C 172.771 172.771 173.560 -0.789 RESID 12 (S): CA 56.498 56.498 57.343 -0.845 RESID 12 (S): CB 65.418 65.418 66.060 -0.642 RESID 12 (S): H 8.782 8.782 9.235 -0.453 RESID 13 (R): N 119.603 119.603 125.561 -5.958 RESID 13 (R): HA 4.876 4.876 4.528 0.348 RESID 13 (R): C 176.720 176.720 176.280 0.440 RESID 13 (R): CA 54.308 54.308 56.368 -2.060 RESID 13 (R): CB 31.754 31.754 30.884 0.869 RESID 13 (R): H 8.374 8.374 8.736 -0.362 RESID 14 (A): N 127.004 127.004 124.082 2.922 RESID 14 (A): HA 4.110 4.110 4.410 -0.300 RESID 14 (A): C 176.523 176.523 177.118 -0.595 RESID 14 (A): CA 52.542 52.542 51.966 0.576 RESID 14 (A): CB 20.087 20.087 20.200 -0.113 RESID 14 (A): H 8.725 8.725 8.423 0.302 RESID 15 (K): N 117.157 117.157 119.256 -2.099 RESID 15 (K): HA 4.372 4.372 4.375 -0.003 RESID 15 (K): C 176.383 176.383 177.265 -0.882 RESID 15 (K): CA 56.626 56.626 58.116 -1.490 RESID 15 (K): CB 34.610 34.610 33.252 1.358 RESID 15 (K): H 8.518 8.518 8.636 -0.118 RESID 16 (K): N 116.265 116.265 115.600 0.665 RESID 16 (K): HA 4.575 4.575 4.479 0.096 RESID 16 (K): C 174.584 174.584 174.787 -0.203 RESID 16 (K): CA 54.694 54.694 54.860 -0.166 RESID 16 (K): CB 35.604 35.604 34.528 1.076 RESID 16 (K): H 7.429 7.429 7.609 -0.180 RESID 17 (W): N 123.638 123.638 121.921 1.717 RESID 17 (W): HA 3.785 3.785 4.706 -0.921 RESID 17 (W): C 174.781 174.781 175.009 -0.228 RESID 17 (W): CA 61.877 61.877 57.760 4.117 RESID 17 (W): CB 28.921 28.921 30.029 -1.108 RESID 17 (W): H 9.412 9.412 8.582 0.830 RESID 18 (S): N 119.926 119.926 120.823 -0.897 RESID 18 (S): HA 3.831 3.831 3.929 -0.098 RESID 18 (S): C 172.100 172.100 173.856 -1.756 RESID 18 (S): CA 56.830 56.830 56.568 0.262 RESID 18 (S): CB 66.241 66.241 66.769 -0.528 RESID 18 (S): H 6.081 6.081 7.979 -1.898 RESID 19 (E): N 120.673 120.673 123.716 -3.043 RESID 19 (E): HA 3.647 3.647 3.996 -0.349 RESID 19 (E): C 177.682 177.682 178.096 -0.414 RESID 19 (E): CA 60.579 60.579 60.211 0.368 RESID 19 (E): CB 28.623 28.623 29.765 -1.142 RESID 19 (E): H 9.355 9.355 8.838 0.517 RESID 20 (E): N 117.979 117.979 118.061 -0.082 RESID 20 (E): HA 4.224 4.224 4.114 0.110 RESID 20 (E): C 179.454 179.454 178.649 0.805 RESID 20 (E): CA 59.251 59.251 59.345 -0.094 RESID 20 (E): CB 29.715 29.715 29.036 0.679 RESID 20 (E): H 7.946 7.946 8.651 -0.705 RESID 21 (I): N 121.560 121.560 120.009 1.551 RESID 21 (I): HA 3.777 3.777 3.936 -0.159 RESID 21 (I): C 176.700 176.700 178.358 -1.658 RESID 21 (I): CA 61.978 61.978 62.952 -0.973 RESID 21 (I): CB 36.094 36.094 36.806 -0.711 RESID 21 (I): H 7.122 7.122 7.915 -0.793 RESID 22 (E): N 121.372 121.372 120.118 1.254 RESID 22 (E): HA 3.999 3.999 4.054 -0.055 RESID 22 (E): C 178.416 178.416 178.835 -0.419 RESID 22 (E): CA 59.018 59.018 60.042 -1.024 RESID 22 (E): CB 28.152 28.152 29.368 -1.216 RESID 22 (E): H 8.017 8.017 8.328 -0.311 RESID 23 (N): N 114.717 114.717 118.066 -3.349 RESID 23 (N): HA 4.737 4.737 4.625 0.112 RESID 23 (N): C 177.565 177.565 177.805 -0.240 RESID 23 (N): CA 56.364 56.364 56.510 -0.146 RESID 23 (N): CB 38.806 38.806 38.609 0.197 RESID 23 (N): H 7.352 7.352 7.922 -0.570 RESID 24 (L): N 122.083 122.083 120.680 1.403 RESID 24 (L): HA 4.403 4.403 4.024 0.379 RESID 24 (L): C 178.487 178.487 179.224 -0.737 RESID 24 (L): CA 59.497 59.497 58.194 1.303 RESID 24 (L): CB 42.235 42.235 41.897 0.338 RESID 24 (L): H 8.232 8.232 7.752 0.480 RESID 25 (Y): N 118.898 118.898 120.252 -1.354 RESID 25 (Y): HA 4.075 4.075 4.218 -0.143 RESID 25 (Y): C 177.164 177.164 177.817 -0.653 RESID 25 (Y): CA 61.541 61.541 61.345 0.196 RESID 25 (Y): CB 37.534 37.534 38.428 -0.894 RESID 25 (Y): H 9.056 9.056 8.437 0.619 RESID 26 (R): N 119.000 119.000 119.113 -0.113 RESID 26 (R): HA 3.358 3.358 3.759 -0.401 RESID 26 (R): C 179.709 179.709 178.803 0.906 RESID 26 (R): CA 60.269 60.269 59.998 0.271 RESID 26 (R): CB 28.594 28.594 29.799 -1.205 RESID 26 (R): H 7.672 7.672 8.426 -0.754 RESID 27 (F): N 119.640 119.640 119.347 0.293 RESID 27 (F): HA 3.870 3.870 4.142 -0.272 RESID 27 (F): C 178.542 178.542 178.100 0.442 RESID 27 (F): CA 64.432 64.432 62.489 1.943 RESID 27 (F): CB 37.960 37.960 38.799 -0.839 RESID 27 (F): H 8.497 8.497 8.840 -0.343 RESID 28 (Q): N 120.400 120.400 119.411 0.989 RESID 28 (Q): HA 4.725 4.725 4.082 0.643 RESID 28 (Q): C 182.258 182.258 178.919 3.339 RESID 28 (Q): CA 58.963 58.963 58.813 0.150 RESID 28 (Q): CB 26.761 26.761 28.652 -1.891 RESID 28 (Q): H 8.995 8.995 8.744 0.251 RESID 29 (Q): N 122.649 122.649 118.373 4.276 RESID 29 (Q): HA 3.956 3.956 3.803 0.153 RESID 29 (Q): C 177.046 177.046 176.904 0.142 RESID 29 (Q): CA 58.229 58.229 58.132 0.097 RESID 29 (Q): CB 29.211 29.211 27.603 1.608 RESID 29 (Q): H 8.728 8.728 8.204 0.524 RESID 30 (A): N 117.672 117.672 117.704 -0.032 RESID 30 (A): HA 4.129 4.129 4.153 -0.024 RESID 30 (A): C 175.371 175.371 176.901 -1.530 RESID 30 (A): CA 52.212 52.212 52.153 0.060 RESID 30 (A): CB 19.196 19.196 19.663 -0.467 RESID 30 (A): H 7.120 7.120 7.831 -0.711 RESID 31 (G): N 103.200 103.200 104.039 -0.839 RESID 31 (G): C 173.625 173.625 173.867 -0.242 RESID 31 (G): CA 45.308 45.308 44.607 0.701 RESID 31 (G): H 7.474 7.474 7.987 -0.513 RESID 32 (Y): N 121.303 121.303 119.953 1.350 RESID 32 (Y): HA 4.937 4.937 4.729 0.208 RESID 32 (Y): C 174.419 174.419 175.952 -1.533 RESID 32 (Y): CA 56.212 56.212 55.641 0.571 RESID 32 (Y): CB 42.414 42.414 40.192 2.222 RESID 32 (Y): H 8.403 8.403 7.513 0.890 RESID 33 (R): N 118.245 118.245 119.468 -1.223 RESID 33 (R): HA 3.951 3.951 3.863 0.088 RESID 33 (R): C 175.618 175.618 174.791 0.827 RESID 33 (R): CA 60.574 60.574 56.859 3.715 RESID 33 (R): CB 31.985 31.985 30.179 1.806 RESID 33 (R): H 9.571 9.571 8.698 0.873 RESID 34 (D): N 105.630 105.630 114.455 -8.825 RESID 34 (D): HA 3.823 3.823 4.461 -0.638 RESID 34 (D): C 174.754 174.754 176.129 -1.375 RESID 34 (D): CA 52.265 52.265 52.101 0.164 RESID 34 (D): CB 39.819 39.819 42.050 -2.231 RESID 34 (D): H 6.995 6.995 7.619 -0.624 RESID 35 (E): N 118.215 118.215 119.063 -0.848 RESID 35 (E): HA 2.903 2.903 3.516 -0.613 RESID 35 (E): C 177.043 177.043 178.190 -1.147 RESID 35 (E): CA 58.601 58.601 59.012 -0.411 RESID 35 (E): CB 30.113 30.113 29.002 1.111 RESID 35 (E): H 7.818 7.818 8.368 -0.550 RESID 36 (I): N 118.404 118.404 120.965 -2.561 RESID 36 (I): HA 3.421 3.421 3.622 -0.201 RESID 36 (I): C 179.143 179.143 178.095 1.048 RESID 36 (I): CA 64.460 64.460 65.234 -0.774 RESID 36 (I): CB 36.502 36.502 37.634 -1.132 RESID 36 (I): H 6.833 6.833 7.408 -0.575 RESID 37 (E): N 120.573 120.573 119.547 1.026 RESID 37 (E): HA 4.006 4.006 3.940 0.066 RESID 37 (E): C 178.417 178.417 178.260 0.157 RESID 37 (E): CA 59.424 59.424 59.006 0.418 RESID 37 (E): CB 29.898 29.898 29.249 0.649 RESID 37 (E): H 8.463 8.463 7.996 0.467 RESID 38 (Y): N 117.942 117.942 120.750 -2.808 RESID 38 (Y): HA 3.483 3.483 3.085 0.398 RESID 38 (Y): C 176.772 176.772 177.374 -0.602 RESID 38 (Y): CA 62.767 62.767 60.672 2.095 RESID 38 (Y): CB 39.979 39.979 38.282 1.697 RESID 38 (Y): H 7.949 7.949 7.515 0.434 RESID 39 (K): N 115.539 115.539 117.835 -2.296 RESID 39 (K): HA 3.648 3.648 3.422 0.226 RESID 39 (K): C 179.543 179.543 178.826 0.717 RESID 39 (K): CA 60.647 60.647 59.645 1.002 RESID 39 (K): CB 32.223 32.223 31.864 0.359 RESID 39 (K): H 8.287 8.287 8.228 0.059 RESID 40 (Q): N 118.265 118.265 119.332 -1.067 RESID 40 (Q): HA 4.011 4.011 4.111 -0.100 RESID 40 (Q): C 178.263 178.263 177.753 0.510 RESID 40 (Q): CA 58.753 58.753 58.514 0.239 RESID 40 (Q): CB 28.576 28.576 28.575 0.001 RESID 40 (Q): H 7.605 7.605 7.450 0.155 RESID 41 (V): N 118.627 118.627 118.702 -0.075 RESID 41 (V): HA 3.762 3.762 3.722 0.040 RESID 41 (V): C 178.092 178.092 177.922 0.170 RESID 41 (V): CA 65.709 65.709 65.531 0.178 RESID 41 (V): CB 32.642 32.642 31.850 0.792 RESID 41 (V): H 8.470 8.470 7.563 0.907 RESID 42 (K): N 115.117 115.117 116.439 -1.322 RESID 42 (K): HA 4.250 4.250 4.337 -0.087 RESID 42 (K): C 176.102 176.102 175.914 0.188 RESID 42 (K): CA 53.901 53.901 55.045 -1.145 RESID 42 (K): CB 31.165 31.165 32.726 -1.561 RESID 42 (K): H 8.263 8.263 7.463 0.800 RESID 43 (Q): N 116.108 116.108 116.678 -0.570 RESID 43 (Q): HA 3.968 3.968 3.969 -0.001 RESID 43 (Q): C 175.125 175.125 175.728 -0.603 RESID 43 (Q): CA 56.555 56.555 56.902 -0.347 RESID 43 (Q): CB 25.912 25.912 25.765 0.148 RESID 43 (Q): H 7.717 7.717 7.837 -0.120 RESID 44 (V): N 110.285 110.285 116.445 -6.160 RESID 44 (V): HA 4.558 4.558 4.284 0.274 RESID 44 (V): C 175.431 175.431 176.531 -1.100 RESID 44 (V): CA 59.240 59.240 62.125 -2.885 RESID 44 (V): CB 34.732 34.732 32.368 2.364 RESID 44 (V): H 6.817 6.817 7.598 -0.781 RESID 45 (A): N 123.422 123.422 117.957 5.465 RESID 45 (A): HA 4.355 4.355 4.328 0.027 RESID 45 (A): C 177.543 177.543 175.956 1.587 RESID 45 (A): CA 52.821 52.821 52.740 0.081 RESID 45 (A): CB 19.812 19.812 19.095 0.717 RESID 45 (A): H 8.571 8.571 8.134 0.437 RESID 46 (M): N 114.808 114.808 115.553 -0.745 RESID 46 (M): HA 4.724 4.724 4.859 -0.135 RESID 46 (M): C 173.698 173.698 174.476 -0.778 RESID 46 (M): CA 54.230 54.230 54.966 -0.736 RESID 46 (M): CB 34.793 34.793 35.366 -0.573 RESID 46 (M): H 7.657 7.657 7.582 0.075 RESID 47 (V): N 120.757 120.757 121.587 -0.830 RESID 47 (V): HA 4.279 4.279 4.492 -0.213 RESID 47 (V): C 174.985 174.985 175.470 -0.485 RESID 47 (V): CA 61.036 61.036 61.312 -0.276 RESID 47 (V): CB 33.826 33.826 33.139 0.687 RESID 47 (V): H 8.459 8.459 8.372 0.087 RESID 48 (D): N 126.251 126.251 125.896 0.355 RESID 48 (D): HA 4.473 4.473 4.558 -0.085 RESID 48 (D): C 175.819 175.819 175.548 0.271 RESID 48 (D): CA 55.472 55.472 55.757 -0.285 RESID 48 (D): CB 42.134 42.134 41.678 0.456 RESID 48 (D): H 8.929 8.929 8.616 0.313 RESID 49 (R): N 122.995 122.995 121.008 1.987 RESID 49 (R): HA 4.759 4.759 5.475 -0.716 RESID 49 (R): C 176.363 176.363 175.432 0.931 RESID 49 (R): CA 54.614 54.614 54.517 0.097 RESID 49 (R): CB 34.470 34.470 35.025 -0.555 RESID 49 (R): H 8.534 8.534 8.274 0.260 RESID 50 (W): N 125.191 125.191 122.697 2.494 RESID 50 (W): HA 4.664 4.664 5.161 -0.497 RESID 50 (W): CA 55.595 55.595 55.681 -0.086 RESID 50 (W): CB 29.113 29.113 29.022 0.091 RESID 50 (W): H 9.111 9.111 8.469 0.642 RESID 51 (P): HA 4.345 4.345 4.232 0.113 RESID 51 (P): C 178.698 178.698 177.525 1.173 RESID 51 (P): CA 64.574 64.574 65.389 -0.815 RESID 51 (P): CB 32.163 32.163 32.009 0.154 RESID 52 (E): N 116.570 116.570 118.343 -1.773 RESID 52 (E): HA 3.970 3.970 4.213 -0.243 RESID 52 (E): C 178.031 178.031 177.968 0.063 RESID 52 (E): CA 60.758 60.758 58.738 2.020 RESID 52 (E): CB 29.614 29.614 29.360 0.254 RESID 52 (E): H 9.951 9.951 9.056 0.895 RESID 53 (T): N 103.788 103.788 106.897 -3.109 RESID 53 (T): HA 4.135 4.135 4.502 -0.367 RESID 53 (T): C 175.731 175.731 175.081 0.650 RESID 53 (T): CA 60.427 60.427 61.834 -1.407 RESID 53 (T): CB 70.762 70.762 71.185 -0.423 RESID 53 (T): H 7.120 7.120 7.735 -0.615 RESID 54 (G): N 109.195 109.195 110.600 -1.405 RESID 54 (G): C 174.593 174.593 173.986 0.607 RESID 54 (G): CA 45.748 45.748 45.197 0.551 RESID 54 (G): H 8.227 8.227 8.518 -0.291 RESID 55 (Y): N 119.038 119.038 119.837 -0.799 RESID 55 (Y): HA 5.705 5.705 4.732 0.973 RESID 55 (Y): C 177.556 177.556 175.985 1.571 RESID 55 (Y): CA 53.730 53.730 57.673 -3.943 RESID 55 (Y): CB 38.741 38.741 39.778 -1.037 RESID 55 (Y): H 7.353 7.353 7.391 -0.038 RESID 56 (V): N 120.089 120.089 121.813 -1.724 RESID 56 (V): HA 3.613 3.613 4.065 -0.452 RESID 56 (V): C 174.564 174.564 176.444 -1.880 RESID 56 (V): CA 64.767 64.767 64.189 0.578 RESID 56 (V): CB 32.767 32.767 31.428 1.339 RESID 56 (V): H 8.252 8.252 8.574 -0.322 RESID 57 (K): N 127.233 127.233 128.041 -0.808 RESID 57 (K): HA 4.448 4.448 4.786 -0.338 RESID 57 (K): C 175.256 175.256 176.290 -1.034 RESID 57 (K): CA 57.983 57.983 59.117 -1.134 RESID 57 (K): CB 35.250 35.250 33.892 1.358 RESID 57 (K): H 9.005 9.005 9.214 -0.209 RESID 58 (K): N 115.918 115.918 114.758 1.160 RESID 58 (K): HA 5.370 5.370 5.149 0.221 RESID 58 (K): C 174.030 174.030 174.397 -0.367 RESID 58 (K): CA 54.854 54.854 55.085 -0.231 RESID 58 (K): CB 35.823 35.823 36.257 -0.434 RESID 58 (K): H 6.921 6.921 7.525 -0.604 RESID 59 (L): N 121.666 121.666 121.302 0.364 RESID 59 (L): HA 4.649 4.649 4.516 0.133 RESID 59 (L): C 174.451 174.451 175.252 -0.801 RESID 59 (L): CA 53.472 53.472 53.490 -0.018 RESID 59 (L): CB 46.939 46.939 46.159 0.780 RESID 59 (L): H 8.793 8.793 8.830 -0.037 RESID 60 (Q): N 121.710 121.710 124.685 -2.975 RESID 60 (Q): HA 4.436 4.436 4.468 -0.032 RESID 60 (Q): C 176.636 176.636 175.561 1.075 RESID 60 (Q): CA 54.917 54.917 56.196 -1.279 RESID 60 (Q): CB 30.336 30.336 29.549 0.787 RESID 60 (Q): H 8.879 8.879 8.621 0.258 RESID 61 (R): N 126.172 126.172 124.512 1.660 RESID 61 (R): HA 4.543 4.543 4.363 0.180 RESID 61 (R): C 178.315 178.315 177.554 0.761 RESID 61 (R): CA 57.573 57.573 55.516 2.057 RESID 61 (R): CB 31.901 31.901 30.837 1.064 RESID 61 (R): H 9.387 9.387 8.566 0.821 RESID 62 (R): N 123.754 123.754 119.811 3.943 RESID 62 (R): HA 3.868 3.868 4.061 -0.193 RESID 62 (R): C 176.508 176.508 176.361 0.147 RESID 62 (R): CA 59.863 59.863 57.773 2.090 RESID 62 (R): CB 29.464 29.464 29.794 -0.330 RESID 62 (R): H 9.385 9.385 8.482 0.903 RESID 63 (D): N 116.155 116.155 117.702 -1.547 RESID 63 (D): HA 4.431 4.431 4.706 -0.275 RESID 63 (D): C 176.163 176.163 175.505 0.658 RESID 63 (D): CA 53.186 53.186 53.984 -0.798 RESID 63 (D): CB 39.756 39.756 40.482 -0.726 RESID 63 (D): H 7.505 7.505 8.362 -0.857 RESID 64 (N): N 110.183 110.183 115.983 -5.800 RESID 64 (N): HA 4.087 4.087 4.278 -0.191 RESID 64 (N): C 175.432 175.432 173.814 1.618 RESID 64 (N): CA 55.430 55.430 54.452 0.979 RESID 64 (N): CB 36.034 36.034 36.741 -0.707 RESID 64 (N): H 7.791 7.791 7.997 -0.206 RESID 65 (T): N 112.736 112.736 110.417 2.319 RESID 65 (T): HA 4.414 4.414 4.436 -0.022 RESID 65 (T): C 173.653 173.653 173.777 -0.124 RESID 65 (T): CA 62.342 62.342 60.612 1.730 RESID 65 (T): CB 70.946 70.946 70.621 0.325 RESID 65 (T): H 7.921 7.921 7.198 0.723 RESID 66 (F): N 118.850 118.850 125.290 -6.440 RESID 66 (F): HA 5.144 5.144 4.553 0.591 RESID 66 (F): C 174.762 174.762 175.073 -0.311 RESID 66 (F): CA 58.479 58.479 58.532 -0.053 RESID 66 (F): CB 42.263 42.263 39.071 3.192 RESID 66 (F): H 8.926 8.926 8.815 0.111 RESID 67 (F): N 124.259 124.259 127.104 -2.845 RESID 67 (F): HA 4.664 4.664 4.818 -0.154 RESID 67 (F): C 173.553 173.553 173.301 0.252 RESID 67 (F): CA 55.904 55.904 56.256 -0.352 RESID 67 (F): CB 42.337 42.337 41.880 0.457 RESID 67 (F): H 9.142 9.142 8.377 0.765 RESID 68 (Y): N 122.881 122.881 126.954 -4.073 RESID 68 (Y): HA 4.871 4.871 4.680 0.191 RESID 68 (Y): C 174.835 174.835 175.302 -0.467 RESID 68 (Y): CA 57.393 57.393 58.724 -1.331 RESID 68 (Y): CB 40.189 40.189 38.917 1.272 RESID 68 (Y): H 8.064 8.064 8.347 -0.283 RESID 69 (Y): N 118.675 118.675 123.898 -5.223 RESID 69 (Y): HA 5.025 5.025 4.752 0.273 RESID 69 (Y): C 177.181 177.181 175.427 1.754 RESID 69 (Y): CA 56.912 56.912 57.252 -0.340 RESID 69 (Y): CB 43.423 43.423 41.111 2.312 RESID 69 (Y): H 8.384 8.384 9.103 -0.719 RESID 70 (N): N 122.917 122.917 119.958 2.959 RESID 70 (N): HA 4.795 4.795 4.802 -0.007 RESID 70 (N): C 175.433 175.433 176.109 -0.676 RESID 70 (N): CA 53.359 53.359 52.032 1.327 RESID 70 (N): CB 39.377 39.377 38.972 0.405 RESID 70 (N): H 9.832 9.832 8.675 1.157 RESID 71 (K): N 123.116 123.116 124.154 -1.038 RESID 71 (K): HA 2.239 2.239 4.072 -1.833 RESID 71 (K): C 175.495 175.495 176.853 -1.358 RESID 71 (K): CA 58.421 58.421 58.396 0.025 RESID 71 (K): CB 32.077 32.077 31.978 0.099 RESID 71 (K): H 8.047 8.047 8.362 -0.315 RESID 72 (E): N 113.242 113.242 120.080 -6.838 RESID 72 (E): HA 4.378 4.378 4.308 0.070 RESID 72 (E): C 175.018 175.018 175.143 -0.125 RESID 72 (E): CA 54.807 54.807 56.242 -1.435 RESID 72 (E): CB 30.432 30.432 30.606 -0.174 RESID 72 (E): H 7.335 7.335 7.935 -0.600 RESID 73 (R): N 118.120 118.120 121.395 -3.275 RESID 73 (R): HA 3.354 3.354 4.412 -1.058 RESID 73 (R): C 175.859 175.859 175.495 0.364 RESID 73 (R): CA 57.674 57.674 54.946 2.728 RESID 73 (R): CB 31.134 31.134 31.340 -0.205 RESID 73 (R): H 8.174 8.174 8.541 -0.367 RESID 74 (E): N 127.360 127.360 122.165 5.195 RESID 74 (E): HA 4.493 4.493 4.233 0.260 RESID 74 (E): C 176.415 176.415 175.162 1.253 RESID 74 (E): CA 57.061 57.061 55.628 1.433 RESID 74 (E): CB 33.462 33.462 29.207 4.255 RESID 74 (E): H 10.788 10.788 8.521 2.267 RESID 75 (C): N 123.441 123.441 119.424 4.017 RESID 75 (C): HA 3.476 3.476 4.303 -0.827 RESID 75 (C): C 174.198 174.198 173.791 0.407 RESID 75 (C): CA 59.022 59.022 59.024 -0.002 RESID 75 (C): CB 26.222 26.222 28.642 -2.421 RESID 75 (C): H 9.198 9.198 7.566 1.632 RESID 76 (E): N 131.177 131.177 124.493 6.684 RESID 76 (E): HA 3.995 3.995 4.297 -0.302 RESID 76 (E): C 177.122 177.122 175.743 1.379 RESID 76 (E): CA 56.816 56.816 55.164 1.652 RESID 76 (E): CB 30.668 30.668 32.088 -1.420 RESID 76 (E): H 8.452 8.452 8.022 0.430 RESID 77 (D): N 123.154 123.154 120.643 2.511 RESID 77 (D): HA 4.336 4.336 4.201 0.135 RESID 77 (D): C 179.545 179.545 177.009 2.536 RESID 77 (D): CA 58.610 58.610 56.889 1.721 RESID 77 (D): CB 39.949 39.949 40.094 -0.145 RESID 77 (D): H 9.067 9.067 8.725 0.342 RESID 78 (K): N 116.055 116.055 118.514 -2.459 RESID 78 (K): HA 4.298 4.298 3.953 0.345 RESID 78 (K): C 176.146 176.146 178.875 -2.729 RESID 78 (K): CA 58.484 58.484 59.047 -0.563 RESID 78 (K): CB 31.840 31.840 31.855 -0.015 RESID 78 (K): H 8.664 8.664 8.060 0.604 RESID 79 (E): N 117.481 117.481 119.587 -2.106 RESID 79 (E): HA 4.447 4.447 4.176 0.271 RESID 79 (E): C 177.666 177.666 178.921 -1.255 RESID 79 (E): CA 55.605 55.605 58.245 -2.640 RESID 79 (E): CB 30.988 30.988 29.633 1.355 RESID 79 (E): H 7.735 7.735 7.883 -0.148 RESID 80 (V): N 121.192 121.192 119.619 1.573 RESID 80 (V): HA 3.243 3.243 3.599 -0.356 RESID 80 (V): C 176.731 176.731 177.796 -1.065 RESID 80 (V): CA 66.875 66.875 66.812 0.063 RESID 80 (V): CB 32.173 32.173 31.678 0.495 RESID 80 (V): H 7.274 7.274 7.630 -0.356 RESID 81 (H): N 112.861 112.861 116.707 -3.846 RESID 81 (H): HA 4.648 4.648 4.376 0.272 RESID 81 (H): C 175.330 175.330 177.580 -2.250 RESID 81 (H): CA 57.747 57.747 57.819 -0.071 RESID 81 (H): CB 29.180 29.180 30.064 -0.884 RESID 81 (H): H 8.157 8.157 7.454 0.703 RESID 82 (K): N 117.850 117.850 117.704 0.146 RESID 82 (K): HA 4.011 4.011 4.158 -0.147 RESID 82 (K): C 177.430 177.430 177.142 0.288 RESID 82 (K): CA 56.591 56.591 57.793 -1.202 RESID 82 (K): CB 33.083 33.083 32.825 0.258 RESID 82 (K): H 7.264 7.264 7.468 -0.204 RESID 83 (V): N 123.619 123.619 119.951 3.668 RESID 83 (V): HA 3.880 3.880 4.141 -0.261 RESID 83 (V): C 175.239 175.239 174.952 0.287 RESID 83 (V): CA 63.812 63.812 61.759 2.053 RESID 83 (V): CB 31.548 31.548 32.363 -0.815 RESID 83 (V): H 8.126 8.126 7.904 0.222 RESID 84 (K): N 128.994 128.994 125.769 3.225 RESID 84 (K): HA 4.453 4.453 4.561 -0.108 RESID 84 (K): C 174.399 174.399 175.082 -0.683 RESID 84 (K): CA 55.817 55.817 54.951 0.866 RESID 84 (K): CB 34.106 34.106 33.962 0.144 RESID 84 (K): H 9.031 9.031 8.362 0.669 RESID 85 (V): N 120.723 120.723 123.264 -2.541 RESID 85 (V): HA 4.030 4.030 4.537 -0.507 RESID 85 (V): C 175.482 175.482 174.792 0.690 RESID 85 (V): CA 61.642 61.642 61.156 0.486 RESID 85 (V): CB 32.488 32.488 34.866 -2.378 RESID 85 (V): H 8.299 8.299 8.264 0.035 RESID 86 (Y): N 126.214 126.214 128.346 -2.132 RESID 86 (Y): HA 4.726 4.726 5.252 -0.526 RESID 86 (Y): C 175.214 175.214 174.501 0.713 RESID 86 (Y): CA 58.540 58.540 55.302 3.238 RESID 86 (Y): CB 41.052 41.052 39.612 1.440 RESID 86 (Y): H 8.077 8.077 8.927 -0.850 RESID 87 (V): N 123.680 123.680 125.372 -1.692 RESID 87 (V): HA 4.196 4.196 4.165 0.031 RESID 87 (V): C 174.322 174.322 174.051 0.271 RESID 87 (V): CA 61.901 61.901 59.462 2.439 RESID 87 (V): CB 33.779 33.779 35.692 -1.913 RESID 87 (V): H 8.133 8.133 8.724 -0.591 N HA C CA CB H RESID 0 (M): 0.565 -0.273 0.395 -0.394 -1.487 -0.105 RESID 1 (M): 2.332 -0.301 0.638 1.241 -2.672 0.563 RESID 2 (A): -0.031 0.161 0.203 -0.763 0.891 -0.421 RESID 3 (T): -0.964 0.582 -0.288 -1.277 2.348 -0.224 RESID 4 (S): -0.077 0.410 0.414 -1.632 0.402 0.374 RESID 5 (D): 1.628 -0.221 0.769 0.243 -0.183 -0.081 RESID 6 (V): -3.115 -0.228 -1.137 1.386 -1.029 -0.390 RESID 7 (K): -2.678 ----- ----- -1.625 1.782 -0.113 RESID 8 (P): ----- -0.485 0.327 -0.075 -0.378 ----- RESID 9 (K): -0.418 0.081 0.638 0.030 0.228 0.669 RESID 10 (S): -0.749 -0.133 -0.432 -0.445 -1.987 0.126 RESID 11 (I): 0.116 -0.281 0.087 -0.301 0.572 -0.313 RESID 12 (S): -0.940 -0.061 -0.789 -0.845 -0.642 -0.453 RESID 13 (R): -5.958 0.348 0.440 -2.060 0.869 -0.362 RESID 14 (A): 2.922 -0.300 -0.595 0.576 -0.113 0.302 RESID 15 (K): -2.099 -0.003 -0.882 -1.490 1.358 -0.118 RESID 16 (K): 0.665 0.096 -0.203 -0.166 1.076 -0.180 RESID 17 (W): 1.717 -0.921 -0.228 4.117 -1.108 0.830 RESID 18 (S): -0.897 -0.098 -1.756 0.262 -0.528 -1.898 RESID 19 (E): -3.043 -0.349 -0.414 0.368 -1.142 0.517 RESID 20 (E): -0.082 0.110 0.805 -0.094 0.679 -0.705 RESID 21 (I): 1.551 -0.159 -1.658 -0.973 -0.711 -0.793 RESID 22 (E): 1.254 -0.055 -0.419 -1.024 -1.216 -0.311 RESID 23 (N): -3.349 0.112 -0.240 -0.146 0.197 -0.570 RESID 24 (L): 1.403 0.379 -0.737 1.303 0.338 0.480 RESID 25 (Y): -1.354 -0.143 -0.653 0.196 -0.894 0.619 RESID 26 (R): -0.113 -0.401 0.906 0.271 -1.205 -0.754 RESID 27 (F): 0.293 -0.272 0.442 1.943 -0.839 -0.343 RESID 28 (Q): 0.989 0.643 3.339 0.150 -1.891 0.251 RESID 29 (Q): 4.276 0.153 0.142 0.097 1.608 0.524 RESID 30 (A): -0.032 -0.024 -1.530 0.060 -0.467 -0.711 RESID 31 (G): -0.839 ----- -0.242 0.701 ----- -0.513 RESID 32 (Y): 1.350 0.208 -1.533 0.571 2.222 0.890 RESID 33 (R): -1.223 0.088 0.827 3.715 1.806 0.873 RESID 34 (D): -8.825 -0.638 -1.375 0.164 -2.231 -0.624 RESID 35 (E): -0.848 -0.613 -1.147 -0.411 1.111 -0.550 RESID 36 (I): -2.561 -0.201 1.048 -0.774 -1.132 -0.575 RESID 37 (E): 1.026 0.066 0.157 0.418 0.649 0.467 RESID 38 (Y): -2.808 0.398 -0.602 2.095 1.697 0.434 RESID 39 (K): -2.296 0.226 0.717 1.002 0.359 0.059 RESID 40 (Q): -1.067 -0.100 0.510 0.239 0.001 0.155 RESID 41 (V): -0.075 0.040 0.170 0.178 0.792 0.907 RESID 42 (K): -1.322 -0.087 0.188 -1.145 -1.561 0.800 RESID 43 (Q): -0.570 -0.001 -0.603 -0.347 0.148 -0.120 RESID 44 (V): -6.160 0.274 -1.100 -2.885 2.364 -0.781 RESID 45 (A): 5.465 0.027 1.587 0.081 0.717 0.437 RESID 46 (M): -0.745 -0.135 -0.778 -0.736 -0.573 0.075 RESID 47 (V): -0.830 -0.213 -0.485 -0.276 0.687 0.087 RESID 48 (D): 0.355 -0.085 0.271 -0.285 0.456 0.313 RESID 49 (R): 1.987 -0.716 0.931 0.097 -0.555 0.260 RESID 50 (W): 2.494 -0.497 ----- -0.086 0.091 0.642 RESID 51 (P): ----- 0.113 1.173 -0.815 0.154 ----- RESID 52 (E): -1.773 -0.243 0.063 2.020 0.254 0.895 RESID 53 (T): -3.109 -0.367 0.650 -1.407 -0.423 -0.615 RESID 54 (G): -1.405 ----- 0.607 0.551 ----- -0.291 RESID 55 (Y): -0.799 0.973 1.571 -3.943 -1.037 -0.038 RESID 56 (V): -1.724 -0.452 -1.880 0.578 1.339 -0.322 RESID 57 (K): -0.808 -0.338 -1.034 -1.134 1.358 -0.209 RESID 58 (K): 1.160 0.221 -0.367 -0.231 -0.434 -0.604 RESID 59 (L): 0.364 0.133 -0.801 -0.018 0.780 -0.037 RESID 60 (Q): -2.975 -0.032 1.075 -1.279 0.787 0.258 RESID 61 (R): 1.660 0.180 0.761 2.057 1.064 0.821 RESID 62 (R): 3.943 -0.193 0.147 2.090 -0.330 0.903 RESID 63 (D): -1.547 -0.275 0.658 -0.798 -0.726 -0.857 RESID 64 (N): -5.800 -0.191 1.618 0.979 -0.707 -0.206 RESID 65 (T): 2.319 -0.022 -0.124 1.730 0.325 0.723 RESID 66 (F): -6.440 0.591 -0.311 -0.053 3.192 0.111 RESID 67 (F): -2.845 -0.154 0.252 -0.352 0.457 0.765 RESID 68 (Y): -4.073 0.191 -0.467 -1.331 1.272 -0.283 RESID 69 (Y): -5.223 0.273 1.754 -0.340 2.312 -0.719 RESID 70 (N): 2.959 -0.007 -0.676 1.327 0.405 1.157 RESID 71 (K): -1.038 -1.833 -1.358 0.025 0.099 -0.315 RESID 72 (E): -6.838 0.070 -0.125 -1.435 -0.174 -0.600 RESID 73 (R): -3.275 -1.058 0.364 2.728 -0.205 -0.367 RESID 74 (E): 5.195 0.260 1.253 1.433 4.255 2.267 RESID 75 (C): 4.017 -0.827 0.407 -0.002 -2.421 1.632 RESID 76 (E): 6.684 -0.302 1.379 1.652 -1.420 0.430 RESID 77 (D): 2.511 0.135 2.536 1.721 -0.145 0.342 RESID 78 (K): -2.459 0.345 -2.729 -0.563 -0.015 0.604 RESID 79 (E): -2.106 0.271 -1.255 -2.640 1.355 -0.148 RESID 80 (V): 1.573 -0.356 -1.065 0.063 0.495 -0.356 RESID 81 (H): -3.846 0.272 -2.250 -0.071 -0.884 0.703 RESID 82 (K): 0.146 -0.147 0.288 -1.202 0.258 -0.204 RESID 83 (V): 3.668 -0.261 0.287 2.053 -0.815 0.222 RESID 84 (K): 3.225 -0.108 -0.683 0.866 0.144 0.669 RESID 85 (V): -2.541 -0.507 0.690 0.486 -2.378 0.035 RESID 86 (Y): -2.132 -0.526 0.713 3.238 1.440 -0.850 RESID 87 (V): -1.692 0.031 0.271 2.439 -1.913 -0.591 DATA CS_STAT_INFO N RMS: 2.900 ppm Count: 86 Average Difference: 0.566 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 90 Average Difference: 0.081 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 86 Average Difference: 0.006 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.373 ppm Count: 89 Average Difference: -0.115 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 87 Average Difference: -0.114 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 86 Average Difference: -0.053 +/- 0.637 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.697 -0.567 RESID -1 (H): CA 54.849 54.849 55.835 -0.986 RESID -1 (H): CB 31.673 31.673 29.977 1.696 RESID 0 (M): N 120.413 120.413 121.668 -1.255 RESID 0 (M): HA 4.350 4.350 4.213 0.137 RESID 0 (M): C 175.829 175.829 175.359 0.470 RESID 0 (M): CA 55.134 55.134 55.491 -0.357 RESID 0 (M): CB 32.391 32.391 31.775 0.616 RESID 0 (M): H 8.332 8.332 7.597 0.735 RESID 1 (M): N 121.120 121.120 123.798 -2.678 RESID 1 (M): HA 4.443 4.443 4.666 -0.223 RESID 1 (M): C 175.772 175.772 175.066 0.706 RESID 1 (M): CA 55.446 55.446 54.326 1.120 RESID 1 (M): CB 32.774 32.774 34.618 -1.844 RESID 1 (M): H 8.287 8.287 8.194 0.093 RESID 2 (A): N 125.673 125.673 127.551 -1.878 RESID 2 (A): HA 4.367 4.367 4.606 -0.239 RESID 2 (A): C 177.821 177.821 177.602 0.219 RESID 2 (A): CA 52.568 52.568 51.811 0.757 RESID 2 (A): CB 19.237 19.237 19.475 -0.238 RESID 2 (A): H 8.373 8.373 8.476 -0.103 RESID 3 (T): N 113.038 113.038 115.776 -2.738 RESID 3 (T): HA 4.354 4.354 3.867 0.487 RESID 3 (T): C 174.577 174.577 174.405 0.172 RESID 3 (T): CA 61.679 61.679 62.511 -0.832 RESID 3 (T): CB 69.864 69.864 68.378 1.486 RESID 3 (T): H 8.099 8.099 7.869 0.230 RESID 4 (S): N 117.235 117.235 114.775 2.460 RESID 4 (S): HA 4.440 4.440 4.254 0.186 RESID 4 (S): C 173.887 173.887 173.453 0.434 RESID 4 (S): CA 58.314 58.314 60.063 -1.749 RESID 4 (S): CB 63.951 63.951 62.234 1.717 RESID 4 (S): H 8.238 8.238 8.961 -0.723 RESID 5 (D): N 122.543 122.543 119.991 2.552 RESID 5 (D): HA 4.583 4.583 4.774 -0.191 RESID 5 (D): C 175.690 175.690 174.901 0.789 RESID 5 (D): CA 54.146 54.146 53.901 0.245 RESID 5 (D): CB 41.166 41.166 41.278 -0.112 RESID 5 (D): H 8.321 8.321 7.868 0.453 RESID 6 (V): N 121.235 121.235 123.246 -2.011 RESID 6 (V): HA 4.098 4.098 4.369 -0.271 RESID 6 (V): C 175.211 175.211 175.322 -0.111 RESID 6 (V): CA 62.322 62.322 61.647 0.675 RESID 6 (V): CB 32.581 32.581 33.964 -1.383 RESID 6 (V): H 7.942 7.942 8.129 -0.187 RESID 7 (K): N 125.356 125.356 129.484 -4.128 RESID 7 (K): CA 53.311 53.311 53.458 -0.147 RESID 7 (K): CB 33.494 33.494 31.263 2.231 RESID 7 (K): H 8.383 8.383 8.438 -0.055 RESID 8 (P): HA 3.959 3.959 4.591 -0.632 RESID 8 (P): C 176.346 176.346 176.313 0.033 RESID 8 (P): CA 62.993 62.993 62.742 0.251 RESID 8 (P): CB 32.003 32.003 32.610 -0.607 RESID 9 (K): N 122.609 122.609 120.713 1.896 RESID 9 (K): HA 4.287 4.287 4.339 -0.052 RESID 9 (K): C 177.164 177.164 176.683 0.481 RESID 9 (K): CA 57.222 57.222 56.824 0.398 RESID 9 (K): CB 33.962 33.962 33.725 0.237 RESID 9 (K): H 9.393 9.393 8.471 0.922 RESID 10 (S): N 111.655 111.655 113.309 -1.654 RESID 10 (S): HA 4.563 4.563 4.764 -0.201 RESID 10 (S): C 171.697 171.697 172.165 -0.468 RESID 10 (S): CA 57.614 57.614 57.941 -0.327 RESID 10 (S): CB 64.687 64.687 66.617 -1.930 RESID 10 (S): H 7.846 7.846 7.772 0.074 RESID 11 (I): N 121.054 121.054 121.491 -0.437 RESID 11 (I): HA 4.531 4.531 4.746 -0.215 RESID 11 (I): C 175.460 175.460 175.416 0.044 RESID 11 (I): CA 60.794 60.794 60.725 0.069 RESID 11 (I): CB 41.105 41.105 41.468 -0.363 RESID 11 (I): H 8.128 8.128 8.498 -0.370 RESID 12 (S): N 122.340 122.340 122.193 0.147 RESID 12 (S): HA 4.757 4.757 4.957 -0.200 RESID 12 (S): C 172.771 172.771 172.752 0.019 RESID 12 (S): CA 56.498 56.498 55.950 0.548 RESID 12 (S): CB 65.418 65.418 65.281 0.137 RESID 12 (S): H 8.782 8.782 9.179 -0.397 RESID 13 (R): N 119.603 119.603 120.953 -1.350 RESID 13 (R): HA 4.876 4.876 4.528 0.348 RESID 13 (R): C 176.720 176.720 175.976 0.744 RESID 13 (R): CA 54.308 54.308 53.833 0.475 RESID 13 (R): CB 31.754 31.754 31.903 -0.149 RESID 13 (R): H 8.374 8.374 8.490 -0.116 RESID 14 (A): N 127.004 127.004 128.115 -1.111 RESID 14 (A): HA 4.110 4.110 4.289 -0.179 RESID 14 (A): C 176.523 176.523 177.038 -0.515 RESID 14 (A): CA 52.542 52.542 52.117 0.424 RESID 14 (A): CB 20.087 20.087 19.506 0.581 RESID 14 (A): H 8.725 8.725 8.560 0.165 RESID 15 (K): N 117.157 117.157 120.493 -3.336 RESID 15 (K): HA 4.372 4.372 4.121 0.251 RESID 15 (K): C 176.383 176.383 176.360 0.023 RESID 15 (K): CA 56.626 56.626 57.216 -0.590 RESID 15 (K): CB 34.610 34.610 33.090 1.520 RESID 15 (K): H 8.518 8.518 8.464 0.054 RESID 16 (K): N 116.265 116.265 117.037 -0.772 RESID 16 (K): HA 4.575 4.575 4.435 0.140 RESID 16 (K): C 174.584 174.584 174.540 0.044 RESID 16 (K): CA 54.694 54.694 54.847 -0.153 RESID 16 (K): CB 35.604 35.604 34.269 1.335 RESID 16 (K): H 7.429 7.429 7.420 0.009 RESID 17 (W): N 123.638 123.638 121.799 1.839 RESID 17 (W): HA 3.785 3.785 4.729 -0.944 RESID 17 (W): C 174.781 174.781 174.744 0.037 RESID 17 (W): CA 61.877 61.877 58.055 3.822 RESID 17 (W): CB 28.921 28.921 29.963 -1.042 RESID 17 (W): H 9.412 9.412 8.471 0.941 RESID 18 (S): N 119.926 119.926 121.392 -1.466 RESID 18 (S): HA 3.831 3.831 4.028 -0.197 RESID 18 (S): C 172.100 172.100 174.401 -2.301 RESID 18 (S): CA 56.830 56.830 56.008 0.822 RESID 18 (S): CB 66.241 66.241 65.077 1.164 RESID 18 (S): H 6.081 6.081 7.894 -1.813 RESID 19 (E): N 120.673 120.673 125.084 -4.411 RESID 19 (E): HA 3.647 3.647 4.164 -0.517 RESID 19 (E): C 177.682 177.682 177.780 -0.098 RESID 19 (E): CA 60.579 60.579 59.227 1.352 RESID 19 (E): CB 28.623 28.623 29.169 -0.547 RESID 19 (E): H 9.355 9.355 8.727 0.628 RESID 20 (E): N 117.979 117.979 119.678 -1.699 RESID 20 (E): HA 4.224 4.224 4.048 0.176 RESID 20 (E): C 179.454 179.454 178.919 0.535 RESID 20 (E): CA 59.251 59.251 58.839 0.412 RESID 20 (E): CB 29.715 29.715 29.497 0.218 RESID 20 (E): H 7.946 7.946 7.481 0.465 RESID 21 (I): N 121.560 121.560 120.026 1.534 RESID 21 (I): HA 3.777 3.777 3.824 -0.047 RESID 21 (I): C 176.700 176.700 177.811 -1.111 RESID 21 (I): CA 61.978 61.978 62.943 -0.965 RESID 21 (I): CB 36.094 36.094 36.503 -0.409 RESID 21 (I): H 7.122 7.122 8.123 -1.001 RESID 22 (E): N 121.372 121.372 121.002 0.370 RESID 22 (E): HA 3.999 3.999 3.983 0.016 RESID 22 (E): C 178.416 178.416 178.803 -0.387 RESID 22 (E): CA 59.018 59.018 60.339 -1.321 RESID 22 (E): CB 28.152 28.152 29.224 -1.072 RESID 22 (E): H 8.017 8.017 8.143 -0.126 RESID 23 (N): N 114.717 114.717 118.220 -3.503 RESID 23 (N): HA 4.737 4.737 4.556 0.181 RESID 23 (N): C 177.565 177.565 177.856 -0.291 RESID 23 (N): CA 56.364 56.364 56.340 0.024 RESID 23 (N): CB 38.806 38.806 38.419 0.387 RESID 23 (N): H 7.352 7.352 7.936 -0.584 RESID 24 (L): N 122.083 122.083 120.904 1.179 RESID 24 (L): HA 4.403 4.403 3.930 0.472 RESID 24 (L): C 178.487 178.487 179.248 -0.761 RESID 24 (L): CA 59.497 59.497 58.086 1.411 RESID 24 (L): CB 42.235 42.235 41.850 0.385 RESID 24 (L): H 8.232 8.232 7.745 0.487 RESID 25 (Y): N 118.898 118.898 120.288 -1.390 RESID 25 (Y): HA 4.075 4.075 4.161 -0.086 RESID 25 (Y): C 177.164 177.164 177.645 -0.481 RESID 25 (Y): CA 61.541 61.541 61.166 0.375 RESID 25 (Y): CB 37.534 37.534 38.320 -0.786 RESID 25 (Y): H 9.056 9.056 8.844 0.212 RESID 26 (R): N 119.000 119.000 118.916 0.084 RESID 26 (R): HA 3.358 3.358 3.585 -0.227 RESID 26 (R): C 179.709 179.709 179.030 0.679 RESID 26 (R): CA 60.269 60.269 59.523 0.746 RESID 26 (R): CB 28.594 28.594 29.737 -1.143 RESID 26 (R): H 7.672 7.672 8.415 -0.743 RESID 27 (F): N 119.640 119.640 120.024 -0.384 RESID 27 (F): HA 3.870 3.870 4.089 -0.219 RESID 27 (F): C 178.542 178.542 177.737 0.805 RESID 27 (F): CA 64.432 64.432 61.826 2.606 RESID 27 (F): CB 37.960 37.960 38.455 -0.495 RESID 27 (F): H 8.497 8.497 9.024 -0.527 RESID 28 (Q): N 120.400 120.400 118.553 1.847 RESID 28 (Q): HA 4.725 4.725 3.977 0.748 RESID 28 (Q): C 182.258 182.258 178.290 3.968 RESID 28 (Q): CA 58.963 58.963 58.630 0.333 RESID 28 (Q): CB 26.761 26.761 28.823 -2.062 RESID 28 (Q): H 8.995 8.995 8.563 0.432 RESID 29 (Q): N 122.649 122.649 116.640 6.009 RESID 29 (Q): HA 3.956 3.956 3.922 0.034 RESID 29 (Q): C 177.046 177.046 176.795 0.251 RESID 29 (Q): CA 58.229 58.229 57.657 0.572 RESID 29 (Q): CB 29.211 29.211 27.804 1.407 RESID 29 (Q): H 8.728 8.728 7.878 0.850 RESID 30 (A): N 117.672 117.672 118.605 -0.933 RESID 30 (A): HA 4.129 4.129 3.965 0.164 RESID 30 (A): C 175.371 175.371 176.559 -1.188 RESID 30 (A): CA 52.212 52.212 52.219 -0.007 RESID 30 (A): CB 19.196 19.196 19.259 -0.063 RESID 30 (A): H 7.120 7.120 7.173 -0.053 RESID 31 (G): N 103.200 103.200 103.776 -0.576 RESID 31 (G): C 173.625 173.625 173.489 0.136 RESID 31 (G): CA 45.308 45.308 44.728 0.580 RESID 31 (G): H 7.474 7.474 7.423 0.051 RESID 32 (Y): N 121.303 121.303 118.529 2.774 RESID 32 (Y): HA 4.937 4.937 4.929 0.008 RESID 32 (Y): C 174.419 174.419 175.614 -1.195 RESID 32 (Y): CA 56.212 56.212 54.446 1.766 RESID 32 (Y): CB 42.414 42.414 40.239 2.175 RESID 32 (Y): H 8.403 8.403 7.577 0.826 RESID 33 (R): N 118.245 118.245 119.752 -1.507 RESID 33 (R): HA 3.951 3.951 3.974 -0.023 RESID 33 (R): C 175.618 175.618 175.209 0.409 RESID 33 (R): CA 60.574 60.574 57.259 3.315 RESID 33 (R): CB 31.985 31.985 30.983 1.002 RESID 33 (R): H 9.571 9.571 8.651 0.920 RESID 34 (D): N 105.630 105.630 114.903 -9.273 RESID 34 (D): HA 3.823 3.823 4.434 -0.611 RESID 34 (D): C 174.754 174.754 175.365 -0.611 RESID 34 (D): CA 52.265 52.265 53.055 -0.790 RESID 34 (D): CB 39.819 39.819 43.485 -3.666 RESID 34 (D): H 6.995 6.995 7.606 -0.611 RESID 35 (E): N 118.215 118.215 120.784 -2.569 RESID 35 (E): HA 2.903 2.903 4.273 -1.370 RESID 35 (E): C 177.043 177.043 178.643 -1.600 RESID 35 (E): CA 58.601 58.601 60.175 -1.574 RESID 35 (E): CB 30.113 30.113 29.395 0.718 RESID 35 (E): H 7.818 7.818 8.671 -0.853 RESID 36 (I): N 118.404 118.404 118.067 0.337 RESID 36 (I): HA 3.421 3.421 3.588 -0.167 RESID 36 (I): C 179.143 179.143 177.944 1.199 RESID 36 (I): CA 64.460 64.460 65.334 -0.874 RESID 36 (I): CB 36.502 36.502 37.114 -0.612 RESID 36 (I): H 6.833 6.833 8.057 -1.224 RESID 37 (E): N 120.573 120.573 119.969 0.604 RESID 37 (E): HA 4.006 4.006 4.024 -0.018 RESID 37 (E): C 178.417 178.417 178.870 -0.453 RESID 37 (E): CA 59.424 59.424 59.172 0.251 RESID 37 (E): CB 29.898 29.898 29.316 0.582 RESID 37 (E): H 8.463 8.463 7.932 0.531 RESID 38 (Y): N 117.942 117.942 121.605 -3.663 RESID 38 (Y): HA 3.483 3.483 3.436 0.047 RESID 38 (Y): C 176.772 176.772 177.610 -0.838 RESID 38 (Y): CA 62.767 62.767 59.502 3.265 RESID 38 (Y): CB 39.979 39.979 37.972 2.007 RESID 38 (Y): H 7.949 7.949 8.529 -0.580 RESID 39 (K): N 115.539 115.539 117.921 -2.382 RESID 39 (K): HA 3.648 3.648 3.499 0.149 RESID 39 (K): C 179.543 179.543 179.088 0.455 RESID 39 (K): CA 60.647 60.647 59.816 0.831 RESID 39 (K): CB 32.223 32.223 31.870 0.353 RESID 39 (K): H 8.287 8.287 8.601 -0.314 RESID 40 (Q): N 118.265 118.265 119.775 -1.510 RESID 40 (Q): HA 4.011 4.011 4.152 -0.141 RESID 40 (Q): C 178.263 178.263 177.755 0.508 RESID 40 (Q): CA 58.753 58.753 58.611 0.142 RESID 40 (Q): CB 28.576 28.576 28.555 0.021 RESID 40 (Q): H 7.605 7.605 7.496 0.109 RESID 41 (V): N 118.627 118.627 119.138 -0.511 RESID 41 (V): HA 3.762 3.762 3.658 0.104 RESID 41 (V): C 178.092 178.092 177.705 0.387 RESID 41 (V): CA 65.709 65.709 65.379 0.329 RESID 41 (V): CB 32.642 32.642 31.908 0.734 RESID 41 (V): H 8.470 8.470 7.633 0.837 RESID 42 (K): N 115.117 115.117 116.366 -1.249 RESID 42 (K): HA 4.250 4.250 4.436 -0.186 RESID 42 (K): C 176.102 176.102 175.643 0.459 RESID 42 (K): CA 53.901 53.901 54.836 -0.935 RESID 42 (K): CB 31.165 31.165 32.632 -1.467 RESID 42 (K): H 8.263 8.263 7.514 0.749 RESID 43 (Q): N 116.108 116.108 116.253 -0.145 RESID 43 (Q): HA 3.968 3.968 3.966 0.002 RESID 43 (Q): C 175.125 175.125 175.270 -0.145 RESID 43 (Q): CA 56.555 56.555 56.827 -0.272 RESID 43 (Q): CB 25.912 25.912 25.534 0.378 RESID 43 (Q): H 7.717 7.717 7.959 -0.242 RESID 44 (V): N 110.285 110.285 112.518 -2.233 RESID 44 (V): HA 4.558 4.558 4.409 0.149 RESID 44 (V): C 175.431 175.431 174.096 1.335 RESID 44 (V): CA 59.240 59.240 59.727 -0.486 RESID 44 (V): CB 34.732 34.732 33.926 0.806 RESID 44 (V): H 6.817 6.817 7.446 -0.629 RESID 45 (A): N 123.422 123.422 120.335 3.087 RESID 45 (A): HA 4.355 4.355 4.600 -0.245 RESID 45 (A): C 177.543 177.543 177.084 0.459 RESID 45 (A): CA 52.821 52.821 52.767 0.054 RESID 45 (A): CB 19.812 19.812 19.649 0.163 RESID 45 (A): H 8.571 8.571 8.107 0.464 RESID 46 (M): N 114.808 114.808 118.867 -4.059 RESID 46 (M): HA 4.724 4.724 4.672 0.052 RESID 46 (M): C 173.698 173.698 174.950 -1.252 RESID 46 (M): CA 54.230 54.230 55.068 -0.838 RESID 46 (M): CB 34.793 34.793 33.661 1.132 RESID 46 (M): H 7.657 7.657 7.558 0.099 RESID 47 (V): N 120.757 120.757 122.222 -1.465 RESID 47 (V): HA 4.279 4.279 4.274 0.005 RESID 47 (V): C 174.985 174.985 175.279 -0.294 RESID 47 (V): CA 61.036 61.036 61.446 -0.409 RESID 47 (V): CB 33.826 33.826 34.292 -0.466 RESID 47 (V): H 8.459 8.459 8.225 0.234 RESID 48 (D): N 126.251 126.251 127.782 -1.531 RESID 48 (D): HA 4.473 4.473 4.643 -0.170 RESID 48 (D): C 175.819 175.819 175.114 0.705 RESID 48 (D): CA 55.472 55.472 54.510 0.962 RESID 48 (D): CB 42.134 42.134 41.234 0.900 RESID 48 (D): H 8.929 8.929 8.706 0.223 RESID 49 (R): N 122.995 122.995 121.105 1.890 RESID 49 (R): HA 4.759 4.759 5.207 -0.448 RESID 49 (R): C 176.363 176.363 175.171 1.192 RESID 49 (R): CA 54.614 54.614 54.403 0.211 RESID 49 (R): CB 34.470 34.470 34.645 -0.175 RESID 49 (R): H 8.534 8.534 8.239 0.295 RESID 50 (W): N 125.191 125.191 122.163 3.028 RESID 50 (W): HA 4.664 4.664 5.126 -0.462 RESID 50 (W): CA 55.595 55.595 55.649 -0.054 RESID 50 (W): CB 29.113 29.113 28.998 0.115 RESID 50 (W): H 9.111 9.111 8.525 0.586 RESID 51 (P): HA 4.345 4.345 4.280 0.065 RESID 51 (P): C 178.698 178.698 177.270 1.428 RESID 51 (P): CA 64.574 64.574 65.349 -0.775 RESID 51 (P): CB 32.163 32.163 32.047 0.116 RESID 52 (E): N 116.570 116.570 118.994 -2.424 RESID 52 (E): HA 3.970 3.970 4.185 -0.215 RESID 52 (E): C 178.031 178.031 177.873 0.158 RESID 52 (E): CA 60.758 60.758 58.656 2.102 RESID 52 (E): CB 29.614 29.614 29.616 -0.002 RESID 52 (E): H 9.951 9.951 8.890 1.061 RESID 53 (T): N 103.788 103.788 107.295 -3.507 RESID 53 (T): HA 4.135 4.135 4.388 -0.253 RESID 53 (T): C 175.731 175.731 175.349 0.382 RESID 53 (T): CA 60.427 60.427 62.228 -1.801 RESID 53 (T): CB 70.762 70.762 70.745 0.017 RESID 53 (T): H 7.120 7.120 7.678 -0.558 RESID 54 (G): N 109.195 109.195 110.001 -0.806 RESID 54 (G): C 174.593 174.593 173.549 1.044 RESID 54 (G): CA 45.748 45.748 45.128 0.620 RESID 54 (G): H 8.227 8.227 8.394 -0.167 RESID 55 (Y): N 119.038 119.038 119.099 -0.061 RESID 55 (Y): HA 5.705 5.705 4.616 1.089 RESID 55 (Y): C 177.556 177.556 176.086 1.470 RESID 55 (Y): CA 53.730 53.730 57.188 -3.458 RESID 55 (Y): CB 38.741 38.741 39.240 -0.499 RESID 55 (Y): H 7.353 7.353 7.434 -0.081 RESID 56 (V): N 120.089 120.089 121.023 -0.934 RESID 56 (V): HA 3.613 3.613 4.087 -0.474 RESID 56 (V): C 174.564 174.564 176.997 -2.433 RESID 56 (V): CA 64.767 64.767 64.923 -0.156 RESID 56 (V): CB 32.767 32.767 31.377 1.390 RESID 56 (V): H 8.252 8.252 9.206 -0.954 RESID 57 (K): N 127.233 127.233 128.807 -1.574 RESID 57 (K): HA 4.448 4.448 4.774 -0.326 RESID 57 (K): C 175.256 175.256 176.543 -1.287 RESID 57 (K): CA 57.983 57.983 59.296 -1.313 RESID 57 (K): CB 35.250 35.250 33.724 1.526 RESID 57 (K): H 9.005 9.005 8.806 0.199 RESID 58 (K): N 115.918 115.918 115.748 0.170 RESID 58 (K): HA 5.370 5.370 5.048 0.322 RESID 58 (K): C 174.030 174.030 175.268 -1.238 RESID 58 (K): CA 54.854 54.854 55.207 -0.353 RESID 58 (K): CB 35.823 35.823 35.853 -0.030 RESID 58 (K): H 6.921 6.921 7.666 -0.745 RESID 59 (L): N 121.666 121.666 121.971 -0.305 RESID 59 (L): HA 4.649 4.649 4.628 0.021 RESID 59 (L): C 174.451 174.451 175.172 -0.721 RESID 59 (L): CA 53.472 53.472 54.278 -0.805 RESID 59 (L): CB 46.939 46.939 46.724 0.215 RESID 59 (L): H 8.793 8.793 9.008 -0.215 RESID 60 (Q): N 121.710 121.710 124.417 -2.707 RESID 60 (Q): HA 4.436 4.436 4.458 -0.022 RESID 60 (Q): C 176.636 176.636 175.557 1.079 RESID 60 (Q): CA 54.917 54.917 56.042 -1.125 RESID 60 (Q): CB 30.336 30.336 29.510 0.826 RESID 60 (Q): H 8.879 8.879 8.574 0.305 RESID 61 (R): N 126.172 126.172 124.500 1.672 RESID 61 (R): HA 4.543 4.543 4.309 0.234 RESID 61 (R): C 178.315 178.315 177.796 0.519 RESID 61 (R): CA 57.573 57.573 55.210 2.363 RESID 61 (R): CB 31.901 31.901 30.788 1.113 RESID 61 (R): H 9.387 9.387 8.708 0.679 RESID 62 (R): N 123.754 123.754 119.680 4.074 RESID 62 (R): HA 3.868 3.868 4.200 -0.332 RESID 62 (R): C 176.508 176.508 176.467 0.041 RESID 62 (R): CA 59.863 59.863 58.273 1.590 RESID 62 (R): CB 29.464 29.464 29.984 -0.520 RESID 62 (R): H 9.385 9.385 8.201 1.184 RESID 63 (D): N 116.155 116.155 117.523 -1.368 RESID 63 (D): HA 4.431 4.431 4.742 -0.311 RESID 63 (D): C 176.163 176.163 175.369 0.794 RESID 63 (D): CA 53.186 53.186 53.748 -0.562 RESID 63 (D): CB 39.756 39.756 40.364 -0.608 RESID 63 (D): H 7.505 7.505 8.220 -0.715 RESID 64 (N): N 110.183 110.183 115.737 -5.554 RESID 64 (N): HA 4.087 4.087 4.259 -0.172 RESID 64 (N): C 175.432 175.432 173.757 1.675 RESID 64 (N): CA 55.430 55.430 54.555 0.875 RESID 64 (N): CB 36.034 36.034 36.316 -0.282 RESID 64 (N): H 7.791 7.791 8.017 -0.226 RESID 65 (T): N 112.736 112.736 109.403 3.333 RESID 65 (T): HA 4.414 4.414 4.488 -0.074 RESID 65 (T): C 173.653 173.653 173.838 -0.185 RESID 65 (T): CA 62.342 62.342 59.944 2.398 RESID 65 (T): CB 70.946 70.946 71.508 -0.562 RESID 65 (T): H 7.921 7.921 7.048 0.873 RESID 66 (F): N 118.850 118.850 125.004 -6.154 RESID 66 (F): HA 5.144 5.144 4.501 0.643 RESID 66 (F): C 174.762 174.762 174.911 -0.149 RESID 66 (F): CA 58.479 58.479 58.718 -0.239 RESID 66 (F): CB 42.263 42.263 39.276 2.987 RESID 66 (F): H 8.926 8.926 8.809 0.117 RESID 67 (F): N 124.259 124.259 127.300 -3.041 RESID 67 (F): HA 4.664 4.664 4.727 -0.063 RESID 67 (F): C 173.553 173.553 173.296 0.257 RESID 67 (F): CA 55.904 55.904 56.276 -0.372 RESID 67 (F): CB 42.337 42.337 41.969 0.368 RESID 67 (F): H 9.142 9.142 8.487 0.655 RESID 68 (Y): N 122.881 122.881 126.954 -4.073 RESID 68 (Y): HA 4.871 4.871 4.573 0.298 RESID 68 (Y): C 174.835 174.835 175.318 -0.483 RESID 68 (Y): CA 57.393 57.393 58.506 -1.113 RESID 68 (Y): CB 40.189 40.189 38.822 1.367 RESID 68 (Y): H 8.064 8.064 8.202 -0.138 RESID 69 (Y): N 118.675 118.675 124.129 -5.454 RESID 69 (Y): HA 5.025 5.025 4.758 0.267 RESID 69 (Y): C 177.181 177.181 175.420 1.761 RESID 69 (Y): CA 56.912 56.912 57.385 -0.472 RESID 69 (Y): CB 43.423 43.423 41.182 2.241 RESID 69 (Y): H 8.384 8.384 8.692 -0.308 RESID 70 (N): N 122.917 122.917 119.801 3.116 RESID 70 (N): HA 4.795 4.795 4.900 -0.105 RESID 70 (N): C 175.433 175.433 175.948 -0.515 RESID 70 (N): CA 53.359 53.359 52.311 1.048 RESID 70 (N): CB 39.377 39.377 39.530 -0.153 RESID 70 (N): H 9.832 9.832 8.724 1.108 RESID 71 (K): N 123.116 123.116 124.669 -1.553 RESID 71 (K): HA 2.239 2.239 4.342 -2.103 RESID 71 (K): C 175.495 175.495 177.968 -2.473 RESID 71 (K): CA 58.421 58.421 58.649 -0.228 RESID 71 (K): CB 32.077 32.077 32.195 -0.118 RESID 71 (K): H 8.047 8.047 8.731 -0.684 RESID 72 (E): N 113.242 113.242 121.682 -8.440 RESID 72 (E): HA 4.378 4.378 4.322 0.056 RESID 72 (E): C 175.018 175.018 175.971 -0.953 RESID 72 (E): CA 54.807 54.807 55.750 -0.943 RESID 72 (E): CB 30.432 30.432 28.397 2.035 RESID 72 (E): H 7.335 7.335 7.971 -0.636 RESID 73 (R): N 118.120 118.120 120.630 -2.510 RESID 73 (R): HA 3.354 3.354 3.966 -0.612 RESID 73 (R): C 175.859 175.859 176.346 -0.487 RESID 73 (R): CA 57.674 57.674 57.411 0.263 RESID 73 (R): CB 31.134 31.134 30.169 0.966 RESID 73 (R): H 8.174 8.174 8.391 -0.217 RESID 74 (E): N 127.360 127.360 124.537 2.823 RESID 74 (E): HA 4.493 4.493 4.300 0.193 RESID 74 (E): C 176.415 176.415 175.610 0.805 RESID 74 (E): CA 57.061 57.061 55.533 1.528 RESID 74 (E): CB 33.462 33.462 29.321 4.141 RESID 74 (E): H 10.788 10.788 8.580 2.208 RESID 75 (C): N 123.441 123.441 118.801 4.640 RESID 75 (C): HA 3.476 3.476 4.490 -1.014 RESID 75 (C): C 174.198 174.198 173.841 0.357 RESID 75 (C): CA 59.022 59.022 58.042 0.980 RESID 75 (C): CB 26.222 26.222 28.672 -2.450 RESID 75 (C): H 9.198 9.198 7.454 1.744 RESID 76 (E): N 131.177 131.177 124.849 6.328 RESID 76 (E): HA 3.995 3.995 4.245 -0.250 RESID 76 (E): C 177.122 177.122 175.647 1.475 RESID 76 (E): CA 56.816 56.816 54.941 1.875 RESID 76 (E): CB 30.668 30.668 32.245 -1.577 RESID 76 (E): H 8.452 8.452 7.944 0.508 RESID 77 (D): N 123.154 123.154 121.221 1.933 RESID 77 (D): HA 4.336 4.336 4.428 -0.092 RESID 77 (D): C 179.545 179.545 177.581 1.964 RESID 77 (D): CA 58.610 58.610 57.058 1.552 RESID 77 (D): CB 39.949 39.949 40.803 -0.854 RESID 77 (D): H 9.067 9.067 8.809 0.258 RESID 78 (K): N 116.055 116.055 117.368 -1.313 RESID 78 (K): HA 4.298 4.298 4.074 0.224 RESID 78 (K): C 176.146 176.146 178.828 -2.682 RESID 78 (K): CA 58.484 58.484 58.978 -0.494 RESID 78 (K): CB 31.840 31.840 32.183 -0.343 RESID 78 (K): H 8.664 8.664 8.435 0.229 RESID 79 (E): N 117.481 117.481 119.414 -1.933 RESID 79 (E): HA 4.447 4.447 4.192 0.255 RESID 79 (E): C 177.666 177.666 178.941 -1.275 RESID 79 (E): CA 55.605 55.605 58.406 -2.801 RESID 79 (E): CB 30.988 30.988 29.563 1.425 RESID 79 (E): H 7.735 7.735 8.339 -0.604 RESID 80 (V): N 121.192 121.192 120.152 1.040 RESID 80 (V): HA 3.243 3.243 3.678 -0.435 RESID 80 (V): C 176.731 176.731 178.075 -1.344 RESID 80 (V): CA 66.875 66.875 66.218 0.657 RESID 80 (V): CB 32.173 32.173 31.149 1.024 RESID 80 (V): H 7.274 7.274 7.754 -0.480 RESID 81 (H): N 112.861 112.861 116.250 -3.389 RESID 81 (H): HA 4.648 4.648 4.366 0.282 RESID 81 (H): C 175.330 175.330 178.100 -2.770 RESID 81 (H): CA 57.747 57.747 59.547 -1.800 RESID 81 (H): CB 29.180 29.180 29.660 -0.480 RESID 81 (H): H 8.157 8.157 7.743 0.414 RESID 82 (K): N 117.850 117.850 119.385 -1.535 RESID 82 (K): HA 4.011 4.011 4.165 -0.154 RESID 82 (K): C 177.430 177.430 177.965 -0.535 RESID 82 (K): CA 56.591 56.591 58.441 -1.850 RESID 82 (K): CB 33.083 33.083 32.756 0.327 RESID 82 (K): H 7.264 7.264 7.604 -0.340 RESID 83 (V): N 123.619 123.619 120.135 3.484 RESID 83 (V): HA 3.880 3.880 4.095 -0.215 RESID 83 (V): C 175.239 175.239 174.993 0.246 RESID 83 (V): CA 63.812 63.812 62.792 1.020 RESID 83 (V): CB 31.548 31.548 32.477 -0.929 RESID 83 (V): H 8.126 8.126 8.135 -0.009 RESID 84 (K): N 128.994 128.994 127.213 1.781 RESID 84 (K): HA 4.453 4.453 4.649 -0.196 RESID 84 (K): C 174.399 174.399 175.530 -1.131 RESID 84 (K): CA 55.817 55.817 54.868 0.949 RESID 84 (K): CB 34.106 34.106 34.981 -0.875 RESID 84 (K): H 9.031 9.031 8.286 0.745 RESID 85 (V): N 120.723 120.723 121.060 -0.337 RESID 85 (V): HA 4.030 4.030 4.549 -0.519 RESID 85 (V): C 175.482 175.482 174.532 0.950 RESID 85 (V): CA 61.642 61.642 61.367 0.275 RESID 85 (V): CB 32.488 32.488 34.963 -2.475 RESID 85 (V): H 8.299 8.299 9.042 -0.743 RESID 86 (Y): N 126.214 126.214 127.969 -1.755 RESID 86 (Y): HA 4.726 4.726 5.093 -0.367 RESID 86 (Y): C 175.214 175.214 174.915 0.299 RESID 86 (Y): CA 58.540 58.540 55.306 3.234 RESID 86 (Y): CB 41.052 41.052 39.490 1.562 RESID 86 (Y): H 8.077 8.077 8.858 -0.781 RESID 87 (V): N 123.680 123.680 119.821 3.859 RESID 87 (V): HA 4.196 4.196 4.257 -0.061 RESID 87 (V): C 174.322 174.322 174.625 -0.303 RESID 87 (V): CA 61.901 61.901 60.171 1.730 RESID 87 (V): CB 33.779 33.779 33.819 -0.040 RESID 87 (V): H 8.133 8.133 8.732 -0.599 N HA C CA CB H RESID 0 (M): -1.255 0.137 0.470 -0.357 0.616 0.735 RESID 1 (M): -2.678 -0.223 0.706 1.120 -1.844 0.093 RESID 2 (A): -1.878 -0.239 0.219 0.757 -0.238 -0.103 RESID 3 (T): -2.738 0.487 0.172 -0.832 1.486 0.230 RESID 4 (S): 2.460 0.186 0.434 -1.749 1.717 -0.723 RESID 5 (D): 2.552 -0.191 0.789 0.245 -0.112 0.453 RESID 6 (V): -2.011 -0.271 -0.111 0.675 -1.383 -0.187 RESID 7 (K): -4.128 ----- ----- -0.147 2.231 -0.055 RESID 8 (P): ----- -0.632 0.033 0.251 -0.607 ----- RESID 9 (K): 1.896 -0.052 0.481 0.398 0.237 0.922 RESID 10 (S): -1.654 -0.201 -0.468 -0.327 -1.930 0.074 RESID 11 (I): -0.437 -0.215 0.044 0.069 -0.363 -0.370 RESID 12 (S): 0.147 -0.200 0.019 0.548 0.137 -0.397 RESID 13 (R): -1.350 0.348 0.744 0.475 -0.149 -0.116 RESID 14 (A): -1.111 -0.179 -0.515 0.424 0.581 0.165 RESID 15 (K): -3.336 0.251 0.023 -0.590 1.520 0.054 RESID 16 (K): -0.772 0.140 0.044 -0.153 1.335 0.009 RESID 17 (W): 1.839 -0.944 0.037 3.822 -1.042 0.941 RESID 18 (S): -1.466 -0.197 -2.301 0.822 1.164 -1.813 RESID 19 (E): -4.411 -0.517 -0.098 1.352 -0.547 0.628 RESID 20 (E): -1.699 0.176 0.535 0.412 0.218 0.465 RESID 21 (I): 1.534 -0.047 -1.111 -0.965 -0.409 -1.001 RESID 22 (E): 0.370 0.016 -0.387 -1.321 -1.072 -0.126 RESID 23 (N): -3.503 0.181 -0.291 0.024 0.387 -0.584 RESID 24 (L): 1.179 0.472 -0.761 1.411 0.385 0.487 RESID 25 (Y): -1.390 -0.086 -0.481 0.375 -0.786 0.212 RESID 26 (R): 0.084 -0.227 0.679 0.746 -1.143 -0.743 RESID 27 (F): -0.384 -0.219 0.805 2.606 -0.495 -0.527 RESID 28 (Q): 1.847 0.748 3.968 0.333 -2.062 0.432 RESID 29 (Q): 6.009 0.034 0.251 0.572 1.407 0.850 RESID 30 (A): -0.933 0.164 -1.188 -0.007 -0.063 -0.053 RESID 31 (G): -0.576 ----- 0.136 0.580 ----- 0.051 RESID 32 (Y): 2.774 0.008 -1.195 1.766 2.175 0.826 RESID 33 (R): -1.507 -0.023 0.409 3.315 1.002 0.920 RESID 34 (D): -9.273 -0.611 -0.611 -0.790 -3.666 -0.611 RESID 35 (E): -2.569 -1.370 -1.600 -1.574 0.718 -0.853 RESID 36 (I): 0.337 -0.167 1.199 -0.874 -0.612 -1.224 RESID 37 (E): 0.604 -0.018 -0.453 0.251 0.582 0.531 RESID 38 (Y): -3.663 0.047 -0.838 3.265 2.007 -0.580 RESID 39 (K): -2.382 0.149 0.455 0.831 0.353 -0.314 RESID 40 (Q): -1.510 -0.141 0.508 0.142 0.021 0.109 RESID 41 (V): -0.511 0.104 0.387 0.329 0.734 0.837 RESID 42 (K): -1.249 -0.186 0.459 -0.935 -1.467 0.749 RESID 43 (Q): -0.145 0.002 -0.145 -0.272 0.378 -0.242 RESID 44 (V): -2.233 0.149 1.335 -0.486 0.806 -0.629 RESID 45 (A): 3.087 -0.245 0.459 0.054 0.163 0.464 RESID 46 (M): -4.059 0.052 -1.252 -0.838 1.132 0.099 RESID 47 (V): -1.465 0.005 -0.294 -0.409 -0.466 0.234 RESID 48 (D): -1.531 -0.170 0.705 0.962 0.900 0.223 RESID 49 (R): 1.890 -0.448 1.192 0.211 -0.175 0.295 RESID 50 (W): 3.028 -0.462 ----- -0.054 0.115 0.586 RESID 51 (P): ----- 0.065 1.428 -0.775 0.116 ----- RESID 52 (E): -2.424 -0.215 0.158 2.102 -0.002 1.061 RESID 53 (T): -3.507 -0.253 0.382 -1.801 0.017 -0.558 RESID 54 (G): -0.806 ----- 1.044 0.620 ----- -0.167 RESID 55 (Y): -0.061 1.089 1.470 -3.458 -0.499 -0.081 RESID 56 (V): -0.934 -0.474 -2.433 -0.156 1.390 -0.954 RESID 57 (K): -1.574 -0.326 -1.287 -1.313 1.526 0.199 RESID 58 (K): 0.170 0.322 -1.238 -0.353 -0.030 -0.745 RESID 59 (L): -0.305 0.021 -0.721 -0.805 0.215 -0.215 RESID 60 (Q): -2.707 -0.022 1.079 -1.125 0.826 0.305 RESID 61 (R): 1.672 0.234 0.519 2.363 1.113 0.679 RESID 62 (R): 4.074 -0.332 0.041 1.590 -0.520 1.184 RESID 63 (D): -1.368 -0.311 0.794 -0.562 -0.608 -0.715 RESID 64 (N): -5.554 -0.172 1.675 0.875 -0.282 -0.226 RESID 65 (T): 3.333 -0.074 -0.185 2.398 -0.562 0.873 RESID 66 (F): -6.154 0.643 -0.149 -0.239 2.987 0.117 RESID 67 (F): -3.041 -0.063 0.257 -0.372 0.368 0.655 RESID 68 (Y): -4.073 0.298 -0.483 -1.113 1.367 -0.138 RESID 69 (Y): -5.454 0.267 1.761 -0.472 2.241 -0.308 RESID 70 (N): 3.116 -0.105 -0.515 1.048 -0.153 1.108 RESID 71 (K): -1.553 -2.103 -2.473 -0.228 -0.118 -0.684 RESID 72 (E): -8.440 0.056 -0.953 -0.943 2.035 -0.636 RESID 73 (R): -2.510 -0.612 -0.487 0.263 0.966 -0.217 RESID 74 (E): 2.823 0.193 0.805 1.528 4.141 2.208 RESID 75 (C): 4.640 -1.014 0.357 0.980 -2.450 1.744 RESID 76 (E): 6.328 -0.250 1.475 1.875 -1.577 0.508 RESID 77 (D): 1.933 -0.092 1.964 1.552 -0.854 0.258 RESID 78 (K): -1.313 0.224 -2.682 -0.494 -0.343 0.229 RESID 79 (E): -1.933 0.255 -1.275 -2.801 1.425 -0.604 RESID 80 (V): 1.040 -0.435 -1.344 0.657 1.024 -0.480 RESID 81 (H): -3.389 0.282 -2.770 -1.800 -0.480 0.414 RESID 82 (K): -1.535 -0.154 -0.535 -1.850 0.327 -0.340 RESID 83 (V): 3.484 -0.215 0.246 1.020 -0.929 -0.009 RESID 84 (K): 1.781 -0.196 -1.131 0.949 -0.875 0.745 RESID 85 (V): -0.337 -0.519 0.950 0.275 -2.475 -0.743 RESID 86 (Y): -1.755 -0.367 0.299 3.234 1.562 -0.781 RESID 87 (V): 3.859 -0.061 -0.303 1.730 -0.040 -0.599 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 86 Average Difference: 0.705 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 90 Average Difference: 0.095 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 86 Average Difference: 0.008 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 89 Average Difference: -0.223 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 87 Average Difference: -0.189 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 86 Average Difference: -0.052 +/- 0.669 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.316 -0.186 RESID -1 (H): CA 54.849 54.849 57.024 -2.175 RESID -1 (H): CB 31.673 31.673 28.846 2.827 RESID 0 (M): N 120.413 120.413 115.452 4.961 RESID 0 (M): HA 4.350 4.350 4.578 -0.228 RESID 0 (M): C 175.829 175.829 176.299 -0.470 RESID 0 (M): CA 55.134 55.134 54.696 0.438 RESID 0 (M): CB 32.391 32.391 33.794 -1.403 RESID 0 (M): H 8.332 8.332 7.565 0.767 RESID 1 (M): N 121.120 121.120 120.448 0.672 RESID 1 (M): HA 4.443 4.443 4.619 -0.176 RESID 1 (M): C 175.772 175.772 175.027 0.745 RESID 1 (M): CA 55.446 55.446 54.255 1.190 RESID 1 (M): CB 32.774 32.774 33.306 -0.532 RESID 1 (M): H 8.287 8.287 8.354 -0.067 RESID 2 (A): N 125.673 125.673 127.212 -1.539 RESID 2 (A): HA 4.367 4.367 4.376 -0.009 RESID 2 (A): C 177.821 177.821 177.897 -0.076 RESID 2 (A): CA 52.568 52.568 52.754 -0.186 RESID 2 (A): CB 19.237 19.237 19.366 -0.129 RESID 2 (A): H 8.373 8.373 8.757 -0.384 RESID 3 (T): N 113.038 113.038 113.831 -0.793 RESID 3 (T): HA 4.354 4.354 4.010 0.344 RESID 3 (T): C 174.577 174.577 173.767 0.810 RESID 3 (T): CA 61.679 61.679 64.047 -2.368 RESID 3 (T): CB 69.864 69.864 67.561 2.303 RESID 3 (T): H 8.099 8.099 8.761 -0.662 RESID 4 (S): N 117.235 117.235 115.185 2.050 RESID 4 (S): HA 4.440 4.440 4.549 -0.109 RESID 4 (S): C 173.887 173.887 172.831 1.056 RESID 4 (S): CA 58.314 58.314 58.899 -0.585 RESID 4 (S): CB 63.951 63.951 65.116 -1.165 RESID 4 (S): H 8.238 8.238 7.698 0.540 RESID 5 (D): N 122.543 122.543 122.129 0.414 RESID 5 (D): HA 4.583 4.583 4.250 0.333 RESID 5 (D): C 175.690 175.690 175.000 0.690 RESID 5 (D): CA 54.146 54.146 55.373 -1.227 RESID 5 (D): CB 41.166 41.166 39.519 1.647 RESID 5 (D): H 8.321 8.321 8.124 0.197 RESID 6 (V): N 121.235 121.235 120.424 0.811 RESID 6 (V): HA 4.098 4.098 3.843 0.255 RESID 6 (V): C 175.211 175.211 175.332 -0.121 RESID 6 (V): CA 62.322 62.322 63.411 -1.089 RESID 6 (V): CB 32.581 32.581 31.820 0.761 RESID 6 (V): H 7.942 7.942 8.055 -0.113 RESID 7 (K): N 125.356 125.356 128.634 -3.278 RESID 7 (K): CA 53.311 53.311 52.949 0.362 RESID 7 (K): CB 33.494 33.494 33.005 0.489 RESID 7 (K): H 8.383 8.383 8.316 0.067 RESID 8 (P): HA 3.959 3.959 4.677 -0.718 RESID 8 (P): C 176.346 176.346 176.250 0.096 RESID 8 (P): CA 62.993 62.993 63.095 -0.102 RESID 8 (P): CB 32.003 32.003 32.550 -0.547 RESID 9 (K): N 122.609 122.609 119.913 2.696 RESID 9 (K): HA 4.287 4.287 4.551 -0.264 RESID 9 (K): C 177.164 177.164 176.792 0.372 RESID 9 (K): CA 57.222 57.222 56.372 0.850 RESID 9 (K): CB 33.962 33.962 33.754 0.208 RESID 9 (K): H 9.393 9.393 8.513 0.880 RESID 10 (S): N 111.655 111.655 114.078 -2.423 RESID 10 (S): HA 4.563 4.563 4.735 -0.172 RESID 10 (S): C 171.697 171.697 172.199 -0.502 RESID 10 (S): CA 57.614 57.614 58.304 -0.690 RESID 10 (S): CB 64.687 64.687 66.368 -1.681 RESID 10 (S): H 7.846 7.846 7.833 0.013 RESID 11 (I): N 121.054 121.054 121.377 -0.323 RESID 11 (I): HA 4.531 4.531 4.687 -0.156 RESID 11 (I): C 175.460 175.460 175.248 0.212 RESID 11 (I): CA 60.794 60.794 60.935 -0.141 RESID 11 (I): CB 41.105 41.105 41.246 -0.141 RESID 11 (I): H 8.128 8.128 8.524 -0.396 RESID 12 (S): N 122.340 122.340 121.928 0.412 RESID 12 (S): HA 4.757 4.757 4.967 -0.210 RESID 12 (S): C 172.771 172.771 172.963 -0.192 RESID 12 (S): CA 56.498 56.498 56.635 -0.137 RESID 12 (S): CB 65.418 65.418 65.828 -0.410 RESID 12 (S): H 8.782 8.782 9.165 -0.383 RESID 13 (R): N 119.603 119.603 120.449 -0.846 RESID 13 (R): HA 4.876 4.876 4.470 0.406 RESID 13 (R): C 176.720 176.720 176.025 0.695 RESID 13 (R): CA 54.308 54.308 53.904 0.404 RESID 13 (R): CB 31.754 31.754 31.861 -0.107 RESID 13 (R): H 8.374 8.374 8.531 -0.157 RESID 14 (A): N 127.004 127.004 128.672 -1.668 RESID 14 (A): HA 4.110 4.110 4.163 -0.053 RESID 14 (A): C 176.523 176.523 176.551 -0.028 RESID 14 (A): CA 52.542 52.542 52.619 -0.077 RESID 14 (A): CB 20.087 20.087 19.677 0.410 RESID 14 (A): H 8.725 8.725 8.603 0.122 RESID 15 (K): N 117.157 117.157 120.364 -3.207 RESID 15 (K): HA 4.372 4.372 4.277 0.095 RESID 15 (K): C 176.383 176.383 176.979 -0.596 RESID 15 (K): CA 56.626 56.626 57.717 -1.091 RESID 15 (K): CB 34.610 34.610 33.108 1.502 RESID 15 (K): H 8.518 8.518 8.496 0.022 RESID 16 (K): N 116.265 116.265 118.150 -1.885 RESID 16 (K): HA 4.575 4.575 4.475 0.100 RESID 16 (K): C 174.584 174.584 174.362 0.222 RESID 16 (K): CA 54.694 54.694 55.047 -0.353 RESID 16 (K): CB 35.604 35.604 34.709 0.895 RESID 16 (K): H 7.429 7.429 7.681 -0.252 RESID 17 (W): N 123.638 123.638 124.988 -1.350 RESID 17 (W): HA 3.785 3.785 4.474 -0.689 RESID 17 (W): C 174.781 174.781 174.548 0.233 RESID 17 (W): CA 61.877 61.877 59.012 2.865 RESID 17 (W): CB 28.921 28.921 29.755 -0.834 RESID 17 (W): H 9.412 9.412 8.483 0.929 RESID 18 (S): N 119.926 119.926 121.402 -1.476 RESID 18 (S): HA 3.831 3.831 3.922 -0.091 RESID 18 (S): C 172.100 172.100 174.110 -2.010 RESID 18 (S): CA 56.830 56.830 56.637 0.193 RESID 18 (S): CB 66.241 66.241 66.448 -0.207 RESID 18 (S): H 6.081 6.081 7.495 -1.414 RESID 19 (E): N 120.673 120.673 122.010 -1.337 RESID 19 (E): HA 3.647 3.647 3.961 -0.314 RESID 19 (E): C 177.682 177.682 177.963 -0.281 RESID 19 (E): CA 60.579 60.579 59.532 1.047 RESID 19 (E): CB 28.623 28.623 29.268 -0.645 RESID 19 (E): H 9.355 9.355 8.690 0.665 RESID 20 (E): N 117.979 117.979 118.099 -0.120 RESID 20 (E): HA 4.224 4.224 4.119 0.105 RESID 20 (E): C 179.454 179.454 178.740 0.714 RESID 20 (E): CA 59.251 59.251 58.847 0.404 RESID 20 (E): CB 29.715 29.715 28.945 0.770 RESID 20 (E): H 7.946 7.946 8.669 -0.723 RESID 21 (I): N 121.560 121.560 120.460 1.100 RESID 21 (I): HA 3.777 3.777 3.809 -0.032 RESID 21 (I): C 176.700 176.700 177.809 -1.109 RESID 21 (I): CA 61.978 61.978 62.908 -0.930 RESID 21 (I): CB 36.094 36.094 36.284 -0.190 RESID 21 (I): H 7.122 7.122 7.926 -0.804 RESID 22 (E): N 121.372 121.372 121.180 0.192 RESID 22 (E): HA 3.999 3.999 4.015 -0.016 RESID 22 (E): C 178.416 178.416 178.735 -0.319 RESID 22 (E): CA 59.018 59.018 60.304 -1.286 RESID 22 (E): CB 28.152 28.152 29.143 -0.991 RESID 22 (E): H 8.017 8.017 8.292 -0.275 RESID 23 (N): N 114.717 114.717 118.310 -3.593 RESID 23 (N): HA 4.737 4.737 4.593 0.144 RESID 23 (N): C 177.565 177.565 177.970 -0.405 RESID 23 (N): CA 56.364 56.364 56.406 -0.042 RESID 23 (N): CB 38.806 38.806 38.504 0.302 RESID 23 (N): H 7.352 7.352 7.814 -0.462 RESID 24 (L): N 122.083 122.083 120.941 1.142 RESID 24 (L): HA 4.403 4.403 4.045 0.358 RESID 24 (L): C 178.487 178.487 179.270 -0.783 RESID 24 (L): CA 59.497 59.497 58.181 1.316 RESID 24 (L): CB 42.235 42.235 41.905 0.330 RESID 24 (L): H 8.232 8.232 7.866 0.366 RESID 25 (Y): N 118.898 118.898 120.528 -1.630 RESID 25 (Y): HA 4.075 4.075 4.215 -0.140 RESID 25 (Y): C 177.164 177.164 177.655 -0.491 RESID 25 (Y): CA 61.541 61.541 61.037 0.504 RESID 25 (Y): CB 37.534 37.534 38.314 -0.780 RESID 25 (Y): H 9.056 9.056 8.924 0.132 RESID 26 (R): N 119.000 119.000 118.866 0.134 RESID 26 (R): HA 3.358 3.358 3.563 -0.205 RESID 26 (R): C 179.709 179.709 178.968 0.741 RESID 26 (R): CA 60.269 60.269 59.578 0.691 RESID 26 (R): CB 28.594 28.594 29.747 -1.153 RESID 26 (R): H 7.672 7.672 8.498 -0.826 RESID 27 (F): N 119.640 119.640 120.070 -0.430 RESID 27 (F): HA 3.870 3.870 4.125 -0.255 RESID 27 (F): C 178.542 178.542 177.762 0.780 RESID 27 (F): CA 64.432 64.432 62.183 2.249 RESID 27 (F): CB 37.960 37.960 38.769 -0.809 RESID 27 (F): H 8.497 8.497 8.941 -0.444 RESID 28 (Q): N 120.400 120.400 118.482 1.918 RESID 28 (Q): HA 4.725 4.725 4.034 0.691 RESID 28 (Q): C 182.258 182.258 178.413 3.845 RESID 28 (Q): CA 58.963 58.963 58.703 0.260 RESID 28 (Q): CB 26.761 26.761 28.943 -2.182 RESID 28 (Q): H 8.995 8.995 8.676 0.319 RESID 29 (Q): N 122.649 122.649 117.138 5.511 RESID 29 (Q): HA 3.956 3.956 3.922 0.034 RESID 29 (Q): C 177.046 177.046 176.183 0.863 RESID 29 (Q): CA 58.229 58.229 57.987 0.242 RESID 29 (Q): CB 29.211 29.211 27.760 1.451 RESID 29 (Q): H 8.728 8.728 8.122 0.606 RESID 30 (A): N 117.672 117.672 117.491 0.181 RESID 30 (A): HA 4.129 4.129 3.994 0.135 RESID 30 (A): C 175.371 175.371 176.519 -1.148 RESID 30 (A): CA 52.212 52.212 51.951 0.261 RESID 30 (A): CB 19.196 19.196 18.897 0.299 RESID 30 (A): H 7.120 7.120 7.795 -0.675 RESID 31 (G): N 103.200 103.200 104.497 -1.297 RESID 31 (G): C 173.625 173.625 174.260 -0.635 RESID 31 (G): CA 45.308 45.308 44.838 0.470 RESID 31 (G): H 7.474 7.474 7.399 0.075 RESID 32 (Y): N 121.303 121.303 120.124 1.179 RESID 32 (Y): HA 4.937 4.937 4.826 0.111 RESID 32 (Y): C 174.419 174.419 175.868 -1.449 RESID 32 (Y): CA 56.212 56.212 54.788 1.424 RESID 32 (Y): CB 42.414 42.414 39.871 2.543 RESID 32 (Y): H 8.403 8.403 7.863 0.540 RESID 33 (R): N 118.245 118.245 118.493 -0.248 RESID 33 (R): HA 3.951 3.951 4.126 -0.175 RESID 33 (R): C 175.618 175.618 175.536 0.082 RESID 33 (R): CA 60.574 60.574 57.084 3.490 RESID 33 (R): CB 31.985 31.985 30.811 1.174 RESID 33 (R): H 9.571 9.571 8.701 0.870 RESID 34 (D): N 105.630 105.630 115.497 -9.867 RESID 34 (D): HA 3.823 3.823 4.208 -0.385 RESID 34 (D): C 174.754 174.754 175.432 -0.678 RESID 34 (D): CA 52.265 52.265 52.690 -0.425 RESID 34 (D): CB 39.819 39.819 42.691 -2.872 RESID 34 (D): H 6.995 6.995 7.876 -0.881 RESID 35 (E): N 118.215 118.215 119.907 -1.692 RESID 35 (E): HA 2.903 2.903 4.316 -1.413 RESID 35 (E): C 177.043 177.043 178.629 -1.586 RESID 35 (E): CA 58.601 58.601 60.332 -1.731 RESID 35 (E): CB 30.113 30.113 29.649 0.464 RESID 35 (E): H 7.818 7.818 8.424 -0.606 RESID 36 (I): N 118.404 118.404 118.749 -0.345 RESID 36 (I): HA 3.421 3.421 3.606 -0.185 RESID 36 (I): C 179.143 179.143 177.877 1.266 RESID 36 (I): CA 64.460 64.460 65.542 -1.082 RESID 36 (I): CB 36.502 36.502 37.763 -1.261 RESID 36 (I): H 6.833 6.833 8.045 -1.212 RESID 37 (E): N 120.573 120.573 119.765 0.808 RESID 37 (E): HA 4.006 4.006 4.010 -0.004 RESID 37 (E): C 178.417 178.417 178.393 0.024 RESID 37 (E): CA 59.424 59.424 59.002 0.422 RESID 37 (E): CB 29.898 29.898 29.087 0.811 RESID 37 (E): H 8.463 8.463 8.035 0.428 RESID 38 (Y): N 117.942 117.942 121.190 -3.248 RESID 38 (Y): HA 3.483 3.483 3.396 0.087 RESID 38 (Y): C 176.772 176.772 177.552 -0.780 RESID 38 (Y): CA 62.767 62.767 59.303 3.463 RESID 38 (Y): CB 39.979 39.979 38.150 1.829 RESID 38 (Y): H 7.949 7.949 8.028 -0.079 RESID 39 (K): N 115.539 115.539 117.784 -2.245 RESID 39 (K): HA 3.648 3.648 3.530 0.118 RESID 39 (K): C 179.543 179.543 178.959 0.584 RESID 39 (K): CA 60.647 60.647 59.789 0.858 RESID 39 (K): CB 32.223 32.223 31.883 0.340 RESID 39 (K): H 8.287 8.287 8.255 0.032 RESID 40 (Q): N 118.265 118.265 119.400 -1.135 RESID 40 (Q): HA 4.011 4.011 4.009 0.002 RESID 40 (Q): C 178.263 178.263 178.036 0.227 RESID 40 (Q): CA 58.753 58.753 58.718 0.035 RESID 40 (Q): CB 28.576 28.576 28.576 -0.000 RESID 40 (Q): H 7.605 7.605 7.501 0.104 RESID 41 (V): N 118.627 118.627 118.054 0.573 RESID 41 (V): HA 3.762 3.762 3.803 -0.041 RESID 41 (V): C 178.092 178.092 177.410 0.682 RESID 41 (V): CA 65.709 65.709 65.558 0.151 RESID 41 (V): CB 32.642 32.642 31.833 0.809 RESID 41 (V): H 8.470 8.470 7.847 0.623 RESID 42 (K): N 115.117 115.117 116.431 -1.314 RESID 42 (K): HA 4.250 4.250 4.475 -0.225 RESID 42 (K): C 176.102 176.102 176.277 -0.175 RESID 42 (K): CA 53.901 53.901 54.478 -0.577 RESID 42 (K): CB 31.165 31.165 32.556 -1.391 RESID 42 (K): H 8.263 8.263 7.664 0.599 RESID 43 (Q): N 116.108 116.108 117.622 -1.514 RESID 43 (Q): HA 3.968 3.968 3.975 -0.007 RESID 43 (Q): C 175.125 175.125 174.949 0.176 RESID 43 (Q): CA 56.555 56.555 56.814 -0.259 RESID 43 (Q): CB 25.912 25.912 26.640 -0.728 RESID 43 (Q): H 7.717 7.717 7.802 -0.085 RESID 44 (V): N 110.285 110.285 112.954 -2.669 RESID 44 (V): HA 4.558 4.558 4.422 0.136 RESID 44 (V): C 175.431 175.431 174.222 1.209 RESID 44 (V): CA 59.240 59.240 59.893 -0.653 RESID 44 (V): CB 34.732 34.732 34.253 0.479 RESID 44 (V): H 6.817 6.817 7.886 -1.069 RESID 45 (A): N 123.422 123.422 121.601 1.821 RESID 45 (A): HA 4.355 4.355 4.573 -0.218 RESID 45 (A): C 177.543 177.543 176.226 1.317 RESID 45 (A): CA 52.821 52.821 51.737 1.084 RESID 45 (A): CB 19.812 19.812 19.715 0.097 RESID 45 (A): H 8.571 8.571 8.110 0.461 RESID 46 (M): N 114.808 114.808 119.660 -4.852 RESID 46 (M): HA 4.724 4.724 4.731 -0.007 RESID 46 (M): C 173.698 173.698 174.286 -0.588 RESID 46 (M): CA 54.230 54.230 54.817 -0.587 RESID 46 (M): CB 34.793 34.793 35.563 -0.770 RESID 46 (M): H 7.657 7.657 7.726 -0.069 RESID 47 (V): N 120.757 120.757 123.272 -2.515 RESID 47 (V): HA 4.279 4.279 4.316 -0.037 RESID 47 (V): C 174.985 174.985 175.109 -0.124 RESID 47 (V): CA 61.036 61.036 60.680 0.356 RESID 47 (V): CB 33.826 33.826 33.673 0.153 RESID 47 (V): H 8.459 8.459 8.559 -0.100 RESID 48 (D): N 126.251 126.251 128.380 -2.129 RESID 48 (D): HA 4.473 4.473 4.651 -0.178 RESID 48 (D): C 175.819 175.819 175.489 0.330 RESID 48 (D): CA 55.472 55.472 54.675 0.797 RESID 48 (D): CB 42.134 42.134 41.567 0.567 RESID 48 (D): H 8.929 8.929 8.710 0.219 RESID 49 (R): N 122.995 122.995 121.285 1.710 RESID 49 (R): HA 4.759 4.759 5.308 -0.549 RESID 49 (R): C 176.363 176.363 175.571 0.792 RESID 49 (R): CA 54.614 54.614 54.518 0.096 RESID 49 (R): CB 34.470 34.470 35.148 -0.678 RESID 49 (R): H 8.534 8.534 8.195 0.339 RESID 50 (W): N 125.191 125.191 121.133 4.058 RESID 50 (W): HA 4.664 4.664 5.107 -0.443 RESID 50 (W): CA 55.595 55.595 55.329 0.266 RESID 50 (W): CB 29.113 29.113 29.439 -0.326 RESID 50 (W): H 9.111 9.111 8.375 0.736 RESID 51 (P): HA 4.345 4.345 4.248 0.097 RESID 51 (P): C 178.698 178.698 177.732 0.966 RESID 51 (P): CA 64.574 64.574 65.059 -0.485 RESID 51 (P): CB 32.163 32.163 32.196 -0.033 RESID 52 (E): N 116.570 116.570 119.115 -2.545 RESID 52 (E): HA 3.970 3.970 4.189 -0.219 RESID 52 (E): C 178.031 178.031 177.657 0.374 RESID 52 (E): CA 60.758 60.758 58.899 1.859 RESID 52 (E): CB 29.614 29.614 29.673 -0.059 RESID 52 (E): H 9.951 9.951 8.805 1.146 RESID 53 (T): N 103.788 103.788 107.019 -3.231 RESID 53 (T): HA 4.135 4.135 4.326 -0.191 RESID 53 (T): C 175.731 175.731 175.029 0.702 RESID 53 (T): CA 60.427 60.427 62.227 -1.800 RESID 53 (T): CB 70.762 70.762 71.702 -0.940 RESID 53 (T): H 7.120 7.120 7.727 -0.607 RESID 54 (G): N 109.195 109.195 111.328 -2.133 RESID 54 (G): C 174.593 174.593 173.739 0.854 RESID 54 (G): CA 45.748 45.748 45.088 0.660 RESID 54 (G): H 8.227 8.227 8.060 0.167 RESID 55 (Y): N 119.038 119.038 118.273 0.765 RESID 55 (Y): HA 5.705 5.705 4.583 1.122 RESID 55 (Y): C 177.556 177.556 176.171 1.385 RESID 55 (Y): CA 53.730 53.730 56.873 -3.143 RESID 55 (Y): CB 38.741 38.741 39.528 -0.787 RESID 55 (Y): H 7.353 7.353 7.407 -0.054 RESID 56 (V): N 120.089 120.089 120.884 -0.795 RESID 56 (V): HA 3.613 3.613 4.054 -0.441 RESID 56 (V): C 174.564 174.564 176.723 -2.159 RESID 56 (V): CA 64.767 64.767 64.771 -0.004 RESID 56 (V): CB 32.767 32.767 31.371 1.396 RESID 56 (V): H 8.252 8.252 9.090 -0.838 RESID 57 (K): N 127.233 127.233 128.731 -1.498 RESID 57 (K): HA 4.448 4.448 4.835 -0.387 RESID 57 (K): C 175.256 175.256 176.568 -1.312 RESID 57 (K): CA 57.983 57.983 59.252 -1.269 RESID 57 (K): CB 35.250 35.250 33.928 1.322 RESID 57 (K): H 9.005 9.005 9.155 -0.150 RESID 58 (K): N 115.918 115.918 116.335 -0.417 RESID 58 (K): HA 5.370 5.370 5.046 0.324 RESID 58 (K): C 174.030 174.030 174.502 -0.472 RESID 58 (K): CA 54.854 54.854 55.308 -0.454 RESID 58 (K): CB 35.823 35.823 35.821 0.002 RESID 58 (K): H 6.921 6.921 7.649 -0.728 RESID 59 (L): N 121.666 121.666 122.262 -0.596 RESID 59 (L): HA 4.649 4.649 4.408 0.241 RESID 59 (L): C 174.451 174.451 175.034 -0.583 RESID 59 (L): CA 53.472 53.472 54.144 -0.672 RESID 59 (L): CB 46.939 46.939 46.194 0.745 RESID 59 (L): H 8.793 8.793 8.713 0.080 RESID 60 (Q): N 121.710 121.710 124.035 -2.325 RESID 60 (Q): HA 4.436 4.436 4.546 -0.110 RESID 60 (Q): C 176.636 176.636 175.874 0.762 RESID 60 (Q): CA 54.917 54.917 55.944 -1.027 RESID 60 (Q): CB 30.336 30.336 29.695 0.641 RESID 60 (Q): H 8.879 8.879 8.586 0.292 RESID 61 (R): N 126.172 126.172 125.595 0.577 RESID 61 (R): HA 4.543 4.543 4.311 0.232 RESID 61 (R): C 178.315 178.315 177.644 0.671 RESID 61 (R): CA 57.573 57.573 55.924 1.649 RESID 61 (R): CB 31.901 31.901 30.709 1.192 RESID 61 (R): H 9.387 9.387 8.981 0.406 RESID 62 (R): N 123.754 123.754 119.837 3.917 RESID 62 (R): HA 3.868 3.868 4.147 -0.279 RESID 62 (R): C 176.508 176.508 176.439 0.069 RESID 62 (R): CA 59.863 59.863 57.449 2.414 RESID 62 (R): CB 29.464 29.464 29.484 -0.020 RESID 62 (R): H 9.385 9.385 8.191 1.194 RESID 63 (D): N 116.155 116.155 117.580 -1.425 RESID 63 (D): HA 4.431 4.431 4.651 -0.220 RESID 63 (D): C 176.163 176.163 175.368 0.795 RESID 63 (D): CA 53.186 53.186 53.513 -0.327 RESID 63 (D): CB 39.756 39.756 39.986 -0.230 RESID 63 (D): H 7.505 7.505 7.919 -0.414 RESID 64 (N): N 110.183 110.183 114.660 -4.477 RESID 64 (N): HA 4.087 4.087 4.199 -0.112 RESID 64 (N): C 175.432 175.432 173.445 1.987 RESID 64 (N): CA 55.430 55.430 54.615 0.815 RESID 64 (N): CB 36.034 36.034 36.138 -0.103 RESID 64 (N): H 7.791 7.791 8.137 -0.346 RESID 65 (T): N 112.736 112.736 109.388 3.348 RESID 65 (T): HA 4.414 4.414 4.426 -0.012 RESID 65 (T): C 173.653 173.653 173.728 -0.075 RESID 65 (T): CA 62.342 62.342 59.957 2.385 RESID 65 (T): CB 70.946 70.946 71.492 -0.546 RESID 65 (T): H 7.921 7.921 7.024 0.897 RESID 66 (F): N 118.850 118.850 124.668 -5.818 RESID 66 (F): HA 5.144 5.144 4.559 0.585 RESID 66 (F): C 174.762 174.762 174.916 -0.154 RESID 66 (F): CA 58.479 58.479 58.337 0.142 RESID 66 (F): CB 42.263 42.263 39.267 2.996 RESID 66 (F): H 8.926 8.926 8.692 0.234 RESID 67 (F): N 124.259 124.259 127.078 -2.819 RESID 67 (F): HA 4.664 4.664 4.711 -0.047 RESID 67 (F): C 173.553 173.553 173.288 0.265 RESID 67 (F): CA 55.904 55.904 56.292 -0.388 RESID 67 (F): CB 42.337 42.337 42.145 0.192 RESID 67 (F): H 9.142 9.142 8.503 0.639 RESID 68 (Y): N 122.881 122.881 127.109 -4.228 RESID 68 (Y): HA 4.871 4.871 4.727 0.144 RESID 68 (Y): C 174.835 174.835 175.349 -0.514 RESID 68 (Y): CA 57.393 57.393 58.298 -0.905 RESID 68 (Y): CB 40.189 40.189 38.557 1.632 RESID 68 (Y): H 8.064 8.064 8.105 -0.041 RESID 69 (Y): N 118.675 118.675 124.240 -5.565 RESID 69 (Y): HA 5.025 5.025 4.725 0.300 RESID 69 (Y): C 177.181 177.181 175.650 1.531 RESID 69 (Y): CA 56.912 56.912 57.558 -0.646 RESID 69 (Y): CB 43.423 43.423 40.874 2.549 RESID 69 (Y): H 8.384 8.384 8.703 -0.319 RESID 70 (N): N 122.917 122.917 119.654 3.263 RESID 70 (N): HA 4.795 4.795 4.784 0.011 RESID 70 (N): C 175.433 175.433 175.903 -0.470 RESID 70 (N): CA 53.359 53.359 52.358 1.001 RESID 70 (N): CB 39.377 39.377 39.162 0.215 RESID 70 (N): H 9.832 9.832 8.710 1.122 RESID 71 (K): N 123.116 123.116 125.534 -2.418 RESID 71 (K): HA 2.239 2.239 4.309 -2.070 RESID 71 (K): C 175.495 175.495 177.405 -1.910 RESID 71 (K): CA 58.421 58.421 58.206 0.215 RESID 71 (K): CB 32.077 32.077 31.885 0.192 RESID 71 (K): H 8.047 8.047 8.643 -0.596 RESID 72 (E): N 113.242 113.242 121.559 -8.317 RESID 72 (E): HA 4.378 4.378 4.330 0.048 RESID 72 (E): C 175.018 175.018 175.757 -0.739 RESID 72 (E): CA 54.807 54.807 55.499 -0.693 RESID 72 (E): CB 30.432 30.432 28.204 2.228 RESID 72 (E): H 7.335 7.335 7.765 -0.430 RESID 73 (R): N 118.120 118.120 120.418 -2.298 RESID 73 (R): HA 3.354 3.354 3.958 -0.604 RESID 73 (R): C 175.859 175.859 176.365 -0.506 RESID 73 (R): CA 57.674 57.674 57.550 0.124 RESID 73 (R): CB 31.134 31.134 30.134 1.000 RESID 73 (R): H 8.174 8.174 8.032 0.142 RESID 74 (E): N 127.360 127.360 123.650 3.710 RESID 74 (E): HA 4.493 4.493 4.318 0.175 RESID 74 (E): C 176.415 176.415 175.055 1.360 RESID 74 (E): CA 57.061 57.061 54.979 2.082 RESID 74 (E): CB 33.462 33.462 29.796 3.666 RESID 74 (E): H 10.788 10.788 8.484 2.304 RESID 75 (C): N 123.441 123.441 118.385 5.056 RESID 75 (C): HA 3.476 3.476 4.449 -0.973 RESID 75 (C): C 174.198 174.198 174.585 -0.387 RESID 75 (C): CA 59.022 59.022 57.770 1.252 RESID 75 (C): CB 26.222 26.222 29.302 -3.080 RESID 75 (C): H 9.198 9.198 7.663 1.535 RESID 76 (E): N 131.177 131.177 122.570 8.607 RESID 76 (E): HA 3.995 3.995 4.342 -0.347 RESID 76 (E): C 177.122 177.122 175.779 1.343 RESID 76 (E): CA 56.816 56.816 54.767 2.049 RESID 76 (E): CB 30.668 30.668 32.560 -1.892 RESID 76 (E): H 8.452 8.452 8.839 -0.387 RESID 77 (D): N 123.154 123.154 121.710 1.444 RESID 77 (D): HA 4.336 4.336 4.400 -0.064 RESID 77 (D): C 179.545 179.545 177.226 2.319 RESID 77 (D): CA 58.610 58.610 57.264 1.346 RESID 77 (D): CB 39.949 39.949 40.585 -0.636 RESID 77 (D): H 9.067 9.067 8.841 0.226 RESID 78 (K): N 116.055 116.055 117.867 -1.812 RESID 78 (K): HA 4.298 4.298 4.062 0.236 RESID 78 (K): C 176.146 176.146 179.046 -2.900 RESID 78 (K): CA 58.484 58.484 59.336 -0.852 RESID 78 (K): CB 31.840 31.840 31.996 -0.156 RESID 78 (K): H 8.664 8.664 8.415 0.249 RESID 79 (E): N 117.481 117.481 119.843 -2.362 RESID 79 (E): HA 4.447 4.447 4.168 0.279 RESID 79 (E): C 177.666 177.666 179.065 -1.399 RESID 79 (E): CA 55.605 55.605 58.785 -3.180 RESID 79 (E): CB 30.988 30.988 29.309 1.679 RESID 79 (E): H 7.735 7.735 8.452 -0.717 RESID 80 (V): N 121.192 121.192 120.593 0.599 RESID 80 (V): HA 3.243 3.243 3.651 -0.408 RESID 80 (V): C 176.731 176.731 177.307 -0.576 RESID 80 (V): CA 66.875 66.875 67.463 -0.588 RESID 80 (V): CB 32.173 32.173 31.819 0.354 RESID 80 (V): H 7.274 7.274 7.500 -0.226 RESID 81 (H): N 112.861 112.861 117.803 -4.942 RESID 81 (H): HA 4.648 4.648 4.250 0.398 RESID 81 (H): C 175.330 175.330 176.141 -0.811 RESID 81 (H): CA 57.747 57.747 59.361 -1.614 RESID 81 (H): CB 29.180 29.180 30.601 -1.421 RESID 81 (H): H 8.157 8.157 7.853 0.304 RESID 82 (K): N 117.850 117.850 116.180 1.670 RESID 82 (K): HA 4.011 4.011 4.266 -0.255 RESID 82 (K): C 177.430 177.430 177.701 -0.271 RESID 82 (K): CA 56.591 56.591 57.121 -0.530 RESID 82 (K): CB 33.083 33.083 32.626 0.457 RESID 82 (K): H 7.264 7.264 7.584 -0.320 RESID 83 (V): N 123.619 123.619 122.393 1.226 RESID 83 (V): HA 3.880 3.880 4.065 -0.185 RESID 83 (V): C 175.239 175.239 175.131 0.108 RESID 83 (V): CA 63.812 63.812 62.279 1.532 RESID 83 (V): CB 31.548 31.548 32.526 -0.978 RESID 83 (V): H 8.126 8.126 7.856 0.270 RESID 84 (K): N 128.994 128.994 125.824 3.170 RESID 84 (K): HA 4.453 4.453 4.674 -0.221 RESID 84 (K): C 174.399 174.399 175.529 -1.130 RESID 84 (K): CA 55.817 55.817 54.466 1.351 RESID 84 (K): CB 34.106 34.106 35.044 -0.938 RESID 84 (K): H 9.031 9.031 8.005 1.026 RESID 85 (V): N 120.723 120.723 121.980 -1.257 RESID 85 (V): HA 4.030 4.030 4.511 -0.481 RESID 85 (V): C 175.482 175.482 174.511 0.971 RESID 85 (V): CA 61.642 61.642 61.172 0.470 RESID 85 (V): CB 32.488 32.488 34.958 -2.470 RESID 85 (V): H 8.299 8.299 8.994 -0.695 RESID 86 (Y): N 126.214 126.214 127.778 -1.564 RESID 86 (Y): HA 4.726 4.726 4.734 -0.008 RESID 86 (Y): C 175.214 175.214 174.866 0.348 RESID 86 (Y): CA 58.540 58.540 56.355 2.184 RESID 86 (Y): CB 41.052 41.052 39.222 1.830 RESID 86 (Y): H 8.077 8.077 8.772 -0.695 RESID 87 (V): N 123.680 123.680 120.928 2.752 RESID 87 (V): HA 4.196 4.196 4.347 -0.151 RESID 87 (V): C 174.322 174.322 174.089 0.233 RESID 87 (V): CA 61.901 61.901 59.772 2.129 RESID 87 (V): CB 33.779 33.779 33.574 0.205 RESID 87 (V): H 8.133 8.133 8.833 -0.700 N HA C CA CB H RESID 0 (M): 4.961 -0.228 -0.470 0.438 -1.403 0.767 RESID 1 (M): 0.672 -0.176 0.745 1.190 -0.532 -0.067 RESID 2 (A): -1.539 -0.009 -0.076 -0.186 -0.129 -0.384 RESID 3 (T): -0.793 0.344 0.810 -2.368 2.303 -0.662 RESID 4 (S): 2.050 -0.109 1.056 -0.585 -1.165 0.540 RESID 5 (D): 0.414 0.333 0.690 -1.227 1.647 0.197 RESID 6 (V): 0.811 0.255 -0.121 -1.089 0.761 -0.113 RESID 7 (K): -3.278 ----- ----- 0.362 0.489 0.067 RESID 8 (P): ----- -0.718 0.096 -0.102 -0.547 ----- RESID 9 (K): 2.696 -0.264 0.372 0.850 0.208 0.880 RESID 10 (S): -2.423 -0.172 -0.502 -0.690 -1.681 0.013 RESID 11 (I): -0.323 -0.156 0.212 -0.141 -0.141 -0.396 RESID 12 (S): 0.412 -0.210 -0.192 -0.137 -0.410 -0.383 RESID 13 (R): -0.846 0.406 0.695 0.404 -0.107 -0.157 RESID 14 (A): -1.668 -0.053 -0.028 -0.077 0.410 0.122 RESID 15 (K): -3.207 0.095 -0.596 -1.091 1.502 0.022 RESID 16 (K): -1.885 0.100 0.222 -0.353 0.895 -0.252 RESID 17 (W): -1.350 -0.689 0.233 2.865 -0.834 0.929 RESID 18 (S): -1.476 -0.091 -2.010 0.193 -0.207 -1.414 RESID 19 (E): -1.337 -0.314 -0.281 1.047 -0.645 0.665 RESID 20 (E): -0.120 0.105 0.714 0.404 0.770 -0.723 RESID 21 (I): 1.100 -0.032 -1.109 -0.930 -0.190 -0.804 RESID 22 (E): 0.192 -0.016 -0.319 -1.286 -0.991 -0.275 RESID 23 (N): -3.593 0.144 -0.405 -0.042 0.302 -0.462 RESID 24 (L): 1.142 0.358 -0.783 1.316 0.330 0.366 RESID 25 (Y): -1.630 -0.140 -0.491 0.504 -0.780 0.132 RESID 26 (R): 0.134 -0.205 0.741 0.691 -1.153 -0.826 RESID 27 (F): -0.430 -0.255 0.780 2.249 -0.809 -0.444 RESID 28 (Q): 1.918 0.691 3.845 0.260 -2.182 0.319 RESID 29 (Q): 5.511 0.034 0.863 0.242 1.451 0.606 RESID 30 (A): 0.181 0.135 -1.148 0.261 0.299 -0.675 RESID 31 (G): -1.297 ----- -0.635 0.470 ----- 0.075 RESID 32 (Y): 1.179 0.111 -1.449 1.424 2.543 0.540 RESID 33 (R): -0.248 -0.175 0.082 3.490 1.174 0.870 RESID 34 (D): -9.867 -0.385 -0.678 -0.425 -2.872 -0.881 RESID 35 (E): -1.692 -1.413 -1.586 -1.731 0.464 -0.606 RESID 36 (I): -0.345 -0.185 1.266 -1.082 -1.261 -1.212 RESID 37 (E): 0.808 -0.004 0.024 0.422 0.811 0.428 RESID 38 (Y): -3.248 0.087 -0.780 3.463 1.829 -0.079 RESID 39 (K): -2.245 0.118 0.584 0.858 0.340 0.032 RESID 40 (Q): -1.135 0.002 0.227 0.035 -0.000 0.104 RESID 41 (V): 0.573 -0.041 0.682 0.151 0.809 0.623 RESID 42 (K): -1.314 -0.225 -0.175 -0.577 -1.391 0.599 RESID 43 (Q): -1.514 -0.007 0.176 -0.259 -0.728 -0.085 RESID 44 (V): -2.669 0.136 1.209 -0.653 0.479 -1.069 RESID 45 (A): 1.821 -0.218 1.317 1.084 0.097 0.461 RESID 46 (M): -4.852 -0.007 -0.588 -0.587 -0.770 -0.069 RESID 47 (V): -2.515 -0.037 -0.124 0.356 0.153 -0.100 RESID 48 (D): -2.129 -0.178 0.330 0.797 0.567 0.219 RESID 49 (R): 1.710 -0.549 0.792 0.096 -0.678 0.339 RESID 50 (W): 4.058 -0.443 ----- 0.266 -0.326 0.736 RESID 51 (P): ----- 0.097 0.966 -0.485 -0.033 ----- RESID 52 (E): -2.545 -0.219 0.374 1.859 -0.059 1.146 RESID 53 (T): -3.231 -0.191 0.702 -1.800 -0.940 -0.607 RESID 54 (G): -2.133 ----- 0.854 0.660 ----- 0.167 RESID 55 (Y): 0.765 1.122 1.385 -3.143 -0.787 -0.054 RESID 56 (V): -0.795 -0.441 -2.159 -0.004 1.396 -0.838 RESID 57 (K): -1.498 -0.387 -1.312 -1.269 1.322 -0.150 RESID 58 (K): -0.417 0.324 -0.472 -0.454 0.002 -0.728 RESID 59 (L): -0.596 0.241 -0.583 -0.672 0.745 0.080 RESID 60 (Q): -2.325 -0.110 0.762 -1.027 0.641 0.292 RESID 61 (R): 0.577 0.232 0.671 1.649 1.192 0.406 RESID 62 (R): 3.917 -0.279 0.069 2.414 -0.020 1.194 RESID 63 (D): -1.425 -0.220 0.795 -0.327 -0.230 -0.414 RESID 64 (N): -4.477 -0.112 1.987 0.815 -0.103 -0.346 RESID 65 (T): 3.348 -0.012 -0.075 2.385 -0.546 0.897 RESID 66 (F): -5.818 0.585 -0.154 0.142 2.996 0.234 RESID 67 (F): -2.819 -0.047 0.265 -0.388 0.192 0.639 RESID 68 (Y): -4.228 0.144 -0.514 -0.905 1.632 -0.041 RESID 69 (Y): -5.565 0.300 1.531 -0.646 2.549 -0.319 RESID 70 (N): 3.263 0.011 -0.470 1.001 0.215 1.122 RESID 71 (K): -2.418 -2.070 -1.910 0.215 0.192 -0.596 RESID 72 (E): -8.317 0.048 -0.739 -0.693 2.228 -0.430 RESID 73 (R): -2.298 -0.604 -0.506 0.124 1.000 0.142 RESID 74 (E): 3.710 0.175 1.360 2.082 3.666 2.304 RESID 75 (C): 5.056 -0.973 -0.387 1.252 -3.080 1.535 RESID 76 (E): 8.607 -0.347 1.343 2.049 -1.892 -0.387 RESID 77 (D): 1.444 -0.064 2.319 1.346 -0.636 0.226 RESID 78 (K): -1.812 0.236 -2.900 -0.852 -0.156 0.249 RESID 79 (E): -2.362 0.279 -1.399 -3.180 1.679 -0.717 RESID 80 (V): 0.599 -0.408 -0.576 -0.588 0.354 -0.226 RESID 81 (H): -4.942 0.398 -0.811 -1.614 -1.421 0.304 RESID 82 (K): 1.670 -0.255 -0.271 -0.530 0.457 -0.320 RESID 83 (V): 1.226 -0.185 0.108 1.532 -0.978 0.270 RESID 84 (K): 3.170 -0.221 -1.130 1.351 -0.938 1.026 RESID 85 (V): -1.257 -0.481 0.971 0.470 -2.470 -0.695 RESID 86 (Y): -1.564 -0.008 0.348 2.184 1.830 -0.695 RESID 87 (V): 2.752 -0.151 0.233 2.129 0.205 -0.700 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 86 Average Difference: 0.597 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 90 Average Difference: 0.079 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 86 Average Difference: -0.057 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 89 Average Difference: -0.174 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 87 Average Difference: -0.135 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 86 Average Difference: -0.029 +/- 0.646 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.789 -0.659 RESID -1 (H): CA 54.849 54.849 55.605 -0.756 RESID -1 (H): CB 31.673 31.673 31.594 0.079 RESID 0 (M): N 120.413 120.413 122.093 -1.680 RESID 0 (M): HA 4.350 4.350 4.315 0.035 RESID 0 (M): C 175.829 175.829 176.815 -0.986 RESID 0 (M): CA 55.134 55.134 56.981 -1.847 RESID 0 (M): CB 32.391 32.391 33.252 -0.861 RESID 0 (M): H 8.332 8.332 8.563 -0.231 RESID 1 (M): N 121.120 121.120 119.362 1.758 RESID 1 (M): HA 4.443 4.443 4.521 -0.078 RESID 1 (M): C 175.772 175.772 175.413 0.359 RESID 1 (M): CA 55.446 55.446 54.714 0.732 RESID 1 (M): CB 32.774 32.774 33.184 -0.410 RESID 1 (M): H 8.287 8.287 7.701 0.586 RESID 2 (A): N 125.673 125.673 126.498 -0.825 RESID 2 (A): HA 4.367 4.367 4.371 -0.004 RESID 2 (A): C 177.821 177.821 177.785 0.036 RESID 2 (A): CA 52.568 52.568 52.211 0.357 RESID 2 (A): CB 19.237 19.237 19.491 -0.254 RESID 2 (A): H 8.373 8.373 8.269 0.104 RESID 3 (T): N 113.038 113.038 117.039 -4.001 RESID 3 (T): HA 4.354 4.354 4.239 0.115 RESID 3 (T): C 174.577 174.577 174.744 -0.167 RESID 3 (T): CA 61.679 61.679 63.346 -1.667 RESID 3 (T): CB 69.864 69.864 69.227 0.637 RESID 3 (T): H 8.099 8.099 8.267 -0.168 RESID 4 (S): N 117.235 117.235 119.524 -2.289 RESID 4 (S): HA 4.440 4.440 4.562 -0.122 RESID 4 (S): C 173.887 173.887 173.951 -0.064 RESID 4 (S): CA 58.314 58.314 57.868 0.446 RESID 4 (S): CB 63.951 63.951 63.759 0.192 RESID 4 (S): H 8.238 8.238 8.498 -0.260 RESID 5 (D): N 122.543 122.543 123.403 -0.860 RESID 5 (D): HA 4.583 4.583 4.558 0.025 RESID 5 (D): C 175.690 175.690 175.887 -0.197 RESID 5 (D): CA 54.146 54.146 54.266 -0.120 RESID 5 (D): CB 41.166 41.166 41.752 -0.586 RESID 5 (D): H 8.321 8.321 8.010 0.311 RESID 6 (V): N 121.235 121.235 124.117 -2.882 RESID 6 (V): HA 4.098 4.098 4.100 -0.002 RESID 6 (V): C 175.211 175.211 175.816 -0.605 RESID 6 (V): CA 62.322 62.322 62.306 0.015 RESID 6 (V): CB 32.581 32.581 32.373 0.208 RESID 6 (V): H 7.942 7.942 8.366 -0.424 RESID 7 (K): N 125.356 125.356 129.281 -3.925 RESID 7 (K): CA 53.311 53.311 53.796 -0.485 RESID 7 (K): CB 33.494 33.494 31.314 2.180 RESID 7 (K): H 8.383 8.383 8.351 0.032 RESID 8 (P): HA 3.959 3.959 4.452 -0.493 RESID 8 (P): C 176.346 176.346 176.369 -0.023 RESID 8 (P): CA 62.993 62.993 63.260 -0.267 RESID 8 (P): CB 32.003 32.003 32.270 -0.267 RESID 9 (K): N 122.609 122.609 121.347 1.262 RESID 9 (K): HA 4.287 4.287 4.349 -0.062 RESID 9 (K): C 177.164 177.164 176.677 0.487 RESID 9 (K): CA 57.222 57.222 57.058 0.164 RESID 9 (K): CB 33.962 33.962 33.791 0.171 RESID 9 (K): H 9.393 9.393 8.520 0.873 RESID 10 (S): N 111.655 111.655 112.292 -0.637 RESID 10 (S): HA 4.563 4.563 4.658 -0.095 RESID 10 (S): C 171.697 171.697 172.160 -0.463 RESID 10 (S): CA 57.614 57.614 57.842 -0.228 RESID 10 (S): CB 64.687 64.687 66.421 -1.734 RESID 10 (S): H 7.846 7.846 7.819 0.027 RESID 11 (I): N 121.054 121.054 120.858 0.196 RESID 11 (I): HA 4.531 4.531 4.492 0.039 RESID 11 (I): C 175.460 175.460 175.015 0.445 RESID 11 (I): CA 60.794 60.794 60.883 -0.089 RESID 11 (I): CB 41.105 41.105 41.486 -0.381 RESID 11 (I): H 8.128 8.128 8.464 -0.336 RESID 12 (S): N 122.340 122.340 121.416 0.924 RESID 12 (S): HA 4.757 4.757 4.953 -0.196 RESID 12 (S): C 172.771 172.771 172.809 -0.038 RESID 12 (S): CA 56.498 56.498 56.291 0.207 RESID 12 (S): CB 65.418 65.418 65.129 0.289 RESID 12 (S): H 8.782 8.782 8.995 -0.213 RESID 13 (R): N 119.603 119.603 120.256 -0.653 RESID 13 (R): HA 4.876 4.876 4.507 0.369 RESID 13 (R): C 176.720 176.720 175.795 0.925 RESID 13 (R): CA 54.308 54.308 54.726 -0.418 RESID 13 (R): CB 31.754 31.754 32.169 -0.415 RESID 13 (R): H 8.374 8.374 8.462 -0.088 RESID 14 (A): N 127.004 127.004 128.372 -1.368 RESID 14 (A): HA 4.110 4.110 4.146 -0.036 RESID 14 (A): C 176.523 176.523 176.369 0.154 RESID 14 (A): CA 52.542 52.542 52.702 -0.160 RESID 14 (A): CB 20.087 20.087 19.674 0.413 RESID 14 (A): H 8.725 8.725 8.305 0.420 RESID 15 (K): N 117.157 117.157 120.997 -3.840 RESID 15 (K): HA 4.372 4.372 4.170 0.202 RESID 15 (K): C 176.383 176.383 176.797 -0.414 RESID 15 (K): CA 56.626 56.626 56.839 -0.213 RESID 15 (K): CB 34.610 34.610 33.087 1.523 RESID 15 (K): H 8.518 8.518 8.494 0.024 RESID 16 (K): N 116.265 116.265 119.208 -2.943 RESID 16 (K): HA 4.575 4.575 4.443 0.132 RESID 16 (K): C 174.584 174.584 174.993 -0.409 RESID 16 (K): CA 54.694 54.694 55.171 -0.477 RESID 16 (K): CB 35.604 35.604 34.542 1.062 RESID 16 (K): H 7.429 7.429 7.437 -0.008 RESID 17 (W): N 123.638 123.638 126.173 -2.535 RESID 17 (W): HA 3.785 3.785 4.454 -0.669 RESID 17 (W): C 174.781 174.781 174.751 0.030 RESID 17 (W): CA 61.877 61.877 59.463 2.414 RESID 17 (W): CB 28.921 28.921 29.840 -0.919 RESID 17 (W): H 9.412 9.412 8.524 0.888 RESID 18 (S): N 119.926 119.926 118.287 1.639 RESID 18 (S): HA 3.831 3.831 3.693 0.138 RESID 18 (S): C 172.100 172.100 174.147 -2.047 RESID 18 (S): CA 56.830 56.830 56.405 0.425 RESID 18 (S): CB 66.241 66.241 65.888 0.353 RESID 18 (S): H 6.081 6.081 7.238 -1.157 RESID 19 (E): N 120.673 120.673 122.311 -1.638 RESID 19 (E): HA 3.647 3.647 3.950 -0.303 RESID 19 (E): C 177.682 177.682 178.454 -0.772 RESID 19 (E): CA 60.579 60.579 60.178 0.400 RESID 19 (E): CB 28.623 28.623 29.403 -0.780 RESID 19 (E): H 9.355 9.355 8.593 0.762 RESID 20 (E): N 117.979 117.979 118.038 -0.059 RESID 20 (E): HA 4.224 4.224 4.027 0.197 RESID 20 (E): C 179.454 179.454 178.413 1.041 RESID 20 (E): CA 59.251 59.251 58.802 0.449 RESID 20 (E): CB 29.715 29.715 29.354 0.361 RESID 20 (E): H 7.946 7.946 7.548 0.398 RESID 21 (I): N 121.560 121.560 120.158 1.402 RESID 21 (I): HA 3.777 3.777 3.816 -0.039 RESID 21 (I): C 176.700 176.700 178.033 -1.333 RESID 21 (I): CA 61.978 61.978 62.750 -0.772 RESID 21 (I): CB 36.094 36.094 36.611 -0.517 RESID 21 (I): H 7.122 7.122 7.267 -0.145 RESID 22 (E): N 121.372 121.372 120.680 0.692 RESID 22 (E): HA 3.999 3.999 3.909 0.090 RESID 22 (E): C 178.416 178.416 178.927 -0.511 RESID 22 (E): CA 59.018 59.018 59.956 -0.938 RESID 22 (E): CB 28.152 28.152 29.356 -1.204 RESID 22 (E): H 8.017 8.017 8.464 -0.447 RESID 23 (N): N 114.717 114.717 117.758 -3.041 RESID 23 (N): HA 4.737 4.737 4.521 0.216 RESID 23 (N): C 177.565 177.565 177.732 -0.167 RESID 23 (N): CA 56.364 56.364 56.274 0.090 RESID 23 (N): CB 38.806 38.806 38.521 0.285 RESID 23 (N): H 7.352 7.352 7.722 -0.370 RESID 24 (L): N 122.083 122.083 121.004 1.079 RESID 24 (L): HA 4.403 4.403 3.983 0.420 RESID 24 (L): C 178.487 178.487 179.063 -0.576 RESID 24 (L): CA 59.497 59.497 58.193 1.304 RESID 24 (L): CB 42.235 42.235 41.870 0.365 RESID 24 (L): H 8.232 8.232 7.852 0.380 RESID 25 (Y): N 118.898 118.898 120.307 -1.409 RESID 25 (Y): HA 4.075 4.075 4.144 -0.069 RESID 25 (Y): C 177.164 177.164 177.558 -0.394 RESID 25 (Y): CA 61.541 61.541 61.736 -0.195 RESID 25 (Y): CB 37.534 37.534 38.405 -0.871 RESID 25 (Y): H 9.056 9.056 9.004 0.052 RESID 26 (R): N 119.000 119.000 118.761 0.239 RESID 26 (R): HA 3.358 3.358 3.908 -0.550 RESID 26 (R): C 179.709 179.709 178.876 0.833 RESID 26 (R): CA 60.269 60.269 59.763 0.506 RESID 26 (R): CB 28.594 28.594 29.848 -1.254 RESID 26 (R): H 7.672 7.672 8.017 -0.345 RESID 27 (F): N 119.640 119.640 120.420 -0.780 RESID 27 (F): HA 3.870 3.870 4.183 -0.313 RESID 27 (F): C 178.542 178.542 178.011 0.531 RESID 27 (F): CA 64.432 64.432 62.103 2.329 RESID 27 (F): CB 37.960 37.960 38.702 -0.742 RESID 27 (F): H 8.497 8.497 8.860 -0.363 RESID 28 (Q): N 120.400 120.400 118.694 1.706 RESID 28 (Q): HA 4.725 4.725 4.047 0.678 RESID 28 (Q): C 182.258 182.258 178.611 3.647 RESID 28 (Q): CA 58.963 58.963 58.744 0.219 RESID 28 (Q): CB 26.761 26.761 28.605 -1.843 RESID 28 (Q): H 8.995 8.995 8.747 0.248 RESID 29 (Q): N 122.649 122.649 117.654 4.995 RESID 29 (Q): HA 3.956 3.956 3.955 0.001 RESID 29 (Q): C 177.046 177.046 178.132 -1.086 RESID 29 (Q): CA 58.229 58.229 58.140 0.089 RESID 29 (Q): CB 29.211 29.211 28.352 0.859 RESID 29 (Q): H 8.728 8.728 7.919 0.809 RESID 30 (A): N 117.672 117.672 118.689 -1.017 RESID 30 (A): HA 4.129 4.129 3.900 0.229 RESID 30 (A): C 175.371 175.371 177.028 -1.657 RESID 30 (A): CA 52.212 52.212 53.102 -0.890 RESID 30 (A): CB 19.196 19.196 19.140 0.056 RESID 30 (A): H 7.120 7.120 7.670 -0.550 RESID 31 (G): N 103.200 103.200 102.577 0.623 RESID 31 (G): C 173.625 173.625 173.505 0.120 RESID 31 (G): CA 45.308 45.308 44.609 0.699 RESID 31 (G): H 7.474 7.474 7.724 -0.250 RESID 32 (Y): N 121.303 121.303 119.982 1.321 RESID 32 (Y): HA 4.937 4.937 4.873 0.064 RESID 32 (Y): C 174.419 174.419 175.717 -1.298 RESID 32 (Y): CA 56.212 56.212 55.127 1.085 RESID 32 (Y): CB 42.414 42.414 40.088 2.326 RESID 32 (Y): H 8.403 8.403 8.026 0.377 RESID 33 (R): N 118.245 118.245 119.509 -1.264 RESID 33 (R): HA 3.951 3.951 4.197 -0.246 RESID 33 (R): C 175.618 175.618 175.076 0.542 RESID 33 (R): CA 60.574 60.574 56.429 4.145 RESID 33 (R): CB 31.985 31.985 30.590 1.395 RESID 33 (R): H 9.571 9.571 8.757 0.814 RESID 34 (D): N 105.630 105.630 116.552 -10.922 RESID 34 (D): HA 3.823 3.823 4.382 -0.559 RESID 34 (D): C 174.754 174.754 176.672 -1.918 RESID 34 (D): CA 52.265 52.265 52.444 -0.179 RESID 34 (D): CB 39.819 39.819 41.810 -1.991 RESID 34 (D): H 6.995 6.995 7.835 -0.840 RESID 35 (E): N 118.215 118.215 120.221 -2.006 RESID 35 (E): HA 2.903 2.903 4.239 -1.336 RESID 35 (E): C 177.043 177.043 178.335 -1.292 RESID 35 (E): CA 58.601 58.601 60.825 -2.224 RESID 35 (E): CB 30.113 30.113 29.246 0.867 RESID 35 (E): H 7.818 7.818 8.592 -0.774 RESID 36 (I): N 118.404 118.404 118.002 0.402 RESID 36 (I): HA 3.421 3.421 3.683 -0.262 RESID 36 (I): C 179.143 179.143 177.882 1.261 RESID 36 (I): CA 64.460 64.460 64.459 0.001 RESID 36 (I): CB 36.502 36.502 36.473 0.029 RESID 36 (I): H 6.833 6.833 8.174 -1.341 RESID 37 (E): N 120.573 120.573 119.690 0.883 RESID 37 (E): HA 4.006 4.006 3.931 0.075 RESID 37 (E): C 178.417 178.417 178.710 -0.293 RESID 37 (E): CA 59.424 59.424 58.955 0.469 RESID 37 (E): CB 29.898 29.898 29.390 0.508 RESID 37 (E): H 8.463 8.463 8.267 0.196 RESID 38 (Y): N 117.942 117.942 121.381 -3.439 RESID 38 (Y): HA 3.483 3.483 3.408 0.075 RESID 38 (Y): C 176.772 176.772 177.552 -0.780 RESID 38 (Y): CA 62.767 62.767 61.314 1.453 RESID 38 (Y): CB 39.979 39.979 38.216 1.763 RESID 38 (Y): H 7.949 7.949 7.859 0.090 RESID 39 (K): N 115.539 115.539 117.961 -2.422 RESID 39 (K): HA 3.648 3.648 3.575 0.073 RESID 39 (K): C 179.543 179.543 179.193 0.350 RESID 39 (K): CA 60.647 60.647 59.852 0.795 RESID 39 (K): CB 32.223 32.223 32.096 0.127 RESID 39 (K): H 8.287 8.287 8.570 -0.283 RESID 40 (Q): N 118.265 118.265 118.156 0.109 RESID 40 (Q): HA 4.011 4.011 4.012 -0.001 RESID 40 (Q): C 178.263 178.263 178.344 -0.081 RESID 40 (Q): CA 58.753 58.753 58.235 0.518 RESID 40 (Q): CB 28.576 28.576 28.272 0.304 RESID 40 (Q): H 7.605 7.605 7.518 0.087 RESID 41 (V): N 118.627 118.627 119.537 -0.910 RESID 41 (V): HA 3.762 3.762 3.683 0.079 RESID 41 (V): C 178.092 178.092 177.541 0.551 RESID 41 (V): CA 65.709 65.709 65.349 0.360 RESID 41 (V): CB 32.642 32.642 31.488 1.154 RESID 41 (V): H 8.470 8.470 7.790 0.680 RESID 42 (K): N 115.117 115.117 116.519 -1.402 RESID 42 (K): HA 4.250 4.250 4.347 -0.097 RESID 42 (K): C 176.102 176.102 175.736 0.366 RESID 42 (K): CA 53.901 53.901 54.856 -0.955 RESID 42 (K): CB 31.165 31.165 32.124 -0.959 RESID 42 (K): H 8.263 8.263 7.436 0.827 RESID 43 (Q): N 116.108 116.108 116.172 -0.064 RESID 43 (Q): HA 3.968 3.968 3.925 0.043 RESID 43 (Q): C 175.125 175.125 175.171 -0.046 RESID 43 (Q): CA 56.555 56.555 56.581 -0.026 RESID 43 (Q): CB 25.912 25.912 25.988 -0.076 RESID 43 (Q): H 7.717 7.717 7.824 -0.107 RESID 44 (V): N 110.285 110.285 113.465 -3.180 RESID 44 (V): HA 4.558 4.558 4.429 0.129 RESID 44 (V): C 175.431 175.431 173.934 1.497 RESID 44 (V): CA 59.240 59.240 59.551 -0.311 RESID 44 (V): CB 34.732 34.732 34.375 0.357 RESID 44 (V): H 6.817 6.817 7.480 -0.663 RESID 45 (A): N 123.422 123.422 122.677 0.745 RESID 45 (A): HA 4.355 4.355 4.559 -0.204 RESID 45 (A): C 177.543 177.543 176.835 0.708 RESID 45 (A): CA 52.821 52.821 52.318 0.503 RESID 45 (A): CB 19.812 19.812 19.274 0.538 RESID 45 (A): H 8.571 8.571 8.182 0.389 RESID 46 (M): N 114.808 114.808 118.986 -4.178 RESID 46 (M): HA 4.724 4.724 4.846 -0.122 RESID 46 (M): C 173.698 173.698 174.506 -0.808 RESID 46 (M): CA 54.230 54.230 54.782 -0.552 RESID 46 (M): CB 34.793 34.793 35.893 -1.100 RESID 46 (M): H 7.657 7.657 7.797 -0.140 RESID 47 (V): N 120.757 120.757 122.575 -1.818 RESID 47 (V): HA 4.279 4.279 4.393 -0.114 RESID 47 (V): C 174.985 174.985 175.034 -0.049 RESID 47 (V): CA 61.036 61.036 61.252 -0.216 RESID 47 (V): CB 33.826 33.826 33.855 -0.029 RESID 47 (V): H 8.459 8.459 8.608 -0.149 RESID 48 (D): N 126.251 126.251 127.662 -1.411 RESID 48 (D): HA 4.473 4.473 4.642 -0.169 RESID 48 (D): C 175.819 175.819 175.489 0.330 RESID 48 (D): CA 55.472 55.472 54.751 0.721 RESID 48 (D): CB 42.134 42.134 41.390 0.744 RESID 48 (D): H 8.929 8.929 8.693 0.236 RESID 49 (R): N 122.995 122.995 120.950 2.045 RESID 49 (R): HA 4.759 4.759 5.208 -0.449 RESID 49 (R): C 176.363 176.363 175.174 1.189 RESID 49 (R): CA 54.614 54.614 54.490 0.124 RESID 49 (R): CB 34.470 34.470 34.734 -0.264 RESID 49 (R): H 8.534 8.534 8.215 0.319 RESID 50 (W): N 125.191 125.191 121.938 3.253 RESID 50 (W): HA 4.664 4.664 5.136 -0.472 RESID 50 (W): CA 55.595 55.595 55.544 0.051 RESID 50 (W): CB 29.113 29.113 29.024 0.089 RESID 50 (W): H 9.111 9.111 8.424 0.687 RESID 51 (P): HA 4.345 4.345 4.237 0.108 RESID 51 (P): C 178.698 178.698 177.513 1.185 RESID 51 (P): CA 64.574 64.574 65.211 -0.637 RESID 51 (P): CB 32.163 32.163 32.023 0.140 RESID 52 (E): N 116.570 116.570 118.493 -1.923 RESID 52 (E): HA 3.970 3.970 4.176 -0.206 RESID 52 (E): C 178.031 178.031 177.846 0.185 RESID 52 (E): CA 60.758 60.758 58.742 2.016 RESID 52 (E): CB 29.614 29.614 29.357 0.257 RESID 52 (E): H 9.951 9.951 9.012 0.939 RESID 53 (T): N 103.788 103.788 106.970 -3.182 RESID 53 (T): HA 4.135 4.135 4.343 -0.208 RESID 53 (T): C 175.731 175.731 175.175 0.556 RESID 53 (T): CA 60.427 60.427 62.037 -1.610 RESID 53 (T): CB 70.762 70.762 70.830 -0.068 RESID 53 (T): H 7.120 7.120 7.626 -0.506 RESID 54 (G): N 109.195 109.195 110.203 -1.008 RESID 54 (G): C 174.593 174.593 174.127 0.466 RESID 54 (G): CA 45.748 45.748 45.191 0.557 RESID 54 (G): H 8.227 8.227 8.107 0.120 RESID 55 (Y): N 119.038 119.038 119.524 -0.486 RESID 55 (Y): HA 5.705 5.705 4.728 0.977 RESID 55 (Y): C 177.556 177.556 176.592 0.964 RESID 55 (Y): CA 53.730 53.730 56.803 -3.073 RESID 55 (Y): CB 38.741 38.741 39.476 -0.735 RESID 55 (Y): H 7.353 7.353 7.349 0.004 RESID 56 (V): N 120.089 120.089 121.404 -1.315 RESID 56 (V): HA 3.613 3.613 4.120 -0.507 RESID 56 (V): C 174.564 174.564 176.832 -2.268 RESID 56 (V): CA 64.767 64.767 63.727 1.040 RESID 56 (V): CB 32.767 32.767 31.838 0.929 RESID 56 (V): H 8.252 8.252 8.604 -0.352 RESID 57 (K): N 127.233 127.233 128.889 -1.656 RESID 57 (K): HA 4.448 4.448 4.784 -0.336 RESID 57 (K): C 175.256 175.256 176.306 -1.050 RESID 57 (K): CA 57.983 57.983 59.370 -1.387 RESID 57 (K): CB 35.250 35.250 33.752 1.498 RESID 57 (K): H 9.005 9.005 8.756 0.249 RESID 58 (K): N 115.918 115.918 115.523 0.395 RESID 58 (K): HA 5.370 5.370 5.457 -0.087 RESID 58 (K): C 174.030 174.030 174.700 -0.670 RESID 58 (K): CA 54.854 54.854 55.300 -0.446 RESID 58 (K): CB 35.823 35.823 36.316 -0.493 RESID 58 (K): H 6.921 6.921 7.652 -0.731 RESID 59 (L): N 121.666 121.666 122.384 -0.718 RESID 59 (L): HA 4.649 4.649 4.671 -0.022 RESID 59 (L): C 174.451 174.451 175.127 -0.676 RESID 59 (L): CA 53.472 53.472 54.367 -0.895 RESID 59 (L): CB 46.939 46.939 46.306 0.633 RESID 59 (L): H 8.793 8.793 9.056 -0.263 RESID 60 (Q): N 121.710 121.710 124.595 -2.885 RESID 60 (Q): HA 4.436 4.436 4.528 -0.092 RESID 60 (Q): C 176.636 176.636 175.693 0.943 RESID 60 (Q): CA 54.917 54.917 55.519 -0.602 RESID 60 (Q): CB 30.336 30.336 29.613 0.723 RESID 60 (Q): H 8.879 8.879 8.797 0.082 RESID 61 (R): N 126.172 126.172 125.033 1.139 RESID 61 (R): HA 4.543 4.543 4.073 0.470 RESID 61 (R): C 178.315 178.315 177.878 0.437 RESID 61 (R): CA 57.573 57.573 55.971 1.602 RESID 61 (R): CB 31.901 31.901 30.470 1.431 RESID 61 (R): H 9.387 9.387 8.601 0.786 RESID 62 (R): N 123.754 123.754 119.357 4.397 RESID 62 (R): HA 3.868 3.868 4.138 -0.270 RESID 62 (R): C 176.508 176.508 176.397 0.111 RESID 62 (R): CA 59.863 59.863 57.500 2.363 RESID 62 (R): CB 29.464 29.464 29.510 -0.046 RESID 62 (R): H 9.385 9.385 8.219 1.166 RESID 63 (D): N 116.155 116.155 117.580 -1.425 RESID 63 (D): HA 4.431 4.431 4.629 -0.198 RESID 63 (D): C 176.163 176.163 175.326 0.837 RESID 63 (D): CA 53.186 53.186 53.690 -0.504 RESID 63 (D): CB 39.756 39.756 40.075 -0.319 RESID 63 (D): H 7.505 7.505 7.922 -0.417 RESID 64 (N): N 110.183 110.183 114.122 -3.939 RESID 64 (N): HA 4.087 4.087 4.199 -0.112 RESID 64 (N): C 175.432 175.432 173.511 1.921 RESID 64 (N): CA 55.430 55.430 54.307 1.123 RESID 64 (N): CB 36.034 36.034 36.270 -0.236 RESID 64 (N): H 7.791 7.791 7.987 -0.196 RESID 65 (T): N 112.736 112.736 110.613 2.123 RESID 65 (T): HA 4.414 4.414 4.439 -0.025 RESID 65 (T): C 173.653 173.653 173.412 0.241 RESID 65 (T): CA 62.342 62.342 60.610 1.732 RESID 65 (T): CB 70.946 70.946 70.511 0.435 RESID 65 (T): H 7.921 7.921 7.068 0.853 RESID 66 (F): N 118.850 118.850 124.911 -6.061 RESID 66 (F): HA 5.144 5.144 4.558 0.586 RESID 66 (F): C 174.762 174.762 175.059 -0.297 RESID 66 (F): CA 58.479 58.479 58.428 0.051 RESID 66 (F): CB 42.263 42.263 39.149 3.114 RESID 66 (F): H 8.926 8.926 8.858 0.068 RESID 67 (F): N 124.259 124.259 125.374 -1.115 RESID 67 (F): HA 4.664 4.664 4.549 0.115 RESID 67 (F): C 173.553 173.553 174.042 -0.489 RESID 67 (F): CA 55.904 55.904 55.011 0.893 RESID 67 (F): CB 42.337 42.337 40.869 1.468 RESID 67 (F): H 9.142 9.142 8.627 0.515 RESID 68 (Y): N 122.881 122.881 124.601 -1.720 RESID 68 (Y): HA 4.871 4.871 4.694 0.177 RESID 68 (Y): C 174.835 174.835 175.546 -0.711 RESID 68 (Y): CA 57.393 57.393 58.195 -0.802 RESID 68 (Y): CB 40.189 40.189 38.770 1.419 RESID 68 (Y): H 8.064 8.064 8.416 -0.352 RESID 69 (Y): N 118.675 118.675 123.833 -5.158 RESID 69 (Y): HA 5.025 5.025 4.722 0.303 RESID 69 (Y): C 177.181 177.181 175.616 1.565 RESID 69 (Y): CA 56.912 56.912 57.249 -0.338 RESID 69 (Y): CB 43.423 43.423 41.371 2.052 RESID 69 (Y): H 8.384 8.384 8.807 -0.423 RESID 70 (N): N 122.917 122.917 119.858 3.059 RESID 70 (N): HA 4.795 4.795 4.845 -0.050 RESID 70 (N): C 175.433 175.433 175.917 -0.484 RESID 70 (N): CA 53.359 53.359 52.506 0.853 RESID 70 (N): CB 39.377 39.377 39.537 -0.160 RESID 70 (N): H 9.832 9.832 8.640 1.192 RESID 71 (K): N 123.116 123.116 124.493 -1.377 RESID 71 (K): HA 2.239 2.239 4.319 -2.080 RESID 71 (K): C 175.495 175.495 177.256 -1.761 RESID 71 (K): CA 58.421 58.421 58.066 0.355 RESID 71 (K): CB 32.077 32.077 31.947 0.130 RESID 71 (K): H 8.047 8.047 8.624 -0.577 RESID 72 (E): N 113.242 113.242 120.922 -7.680 RESID 72 (E): HA 4.378 4.378 4.322 0.056 RESID 72 (E): C 175.018 175.018 175.403 -0.385 RESID 72 (E): CA 54.807 54.807 55.365 -0.558 RESID 72 (E): CB 30.432 30.432 28.134 2.298 RESID 72 (E): H 7.335 7.335 7.794 -0.459 RESID 73 (R): N 118.120 118.120 120.780 -2.660 RESID 73 (R): HA 3.354 3.354 4.111 -0.757 RESID 73 (R): C 175.859 175.859 175.864 -0.005 RESID 73 (R): CA 57.674 57.674 57.299 0.375 RESID 73 (R): CB 31.134 31.134 29.537 1.597 RESID 73 (R): H 8.174 8.174 8.206 -0.032 RESID 74 (E): N 127.360 127.360 122.894 4.466 RESID 74 (E): HA 4.493 4.493 4.272 0.221 RESID 74 (E): C 176.415 176.415 175.018 1.397 RESID 74 (E): CA 57.061 57.061 56.612 0.449 RESID 74 (E): CB 33.462 33.462 31.094 2.368 RESID 74 (E): H 10.788 10.788 8.625 2.163 RESID 75 (C): N 123.441 123.441 120.646 2.795 RESID 75 (C): HA 3.476 3.476 4.289 -0.813 RESID 75 (C): C 174.198 174.198 173.910 0.288 RESID 75 (C): CA 59.022 59.022 59.110 -0.088 RESID 75 (C): CB 26.222 26.222 28.360 -2.138 RESID 75 (C): H 9.198 9.198 7.942 1.256 RESID 76 (E): N 131.177 131.177 123.657 7.520 RESID 76 (E): HA 3.995 3.995 4.244 -0.249 RESID 76 (E): C 177.122 177.122 176.672 0.450 RESID 76 (E): CA 56.816 56.816 55.071 1.745 RESID 76 (E): CB 30.668 30.668 31.901 -1.234 RESID 76 (E): H 8.452 8.452 8.215 0.237 RESID 77 (D): N 123.154 123.154 122.917 0.237 RESID 77 (D): HA 4.336 4.336 4.453 -0.117 RESID 77 (D): C 179.545 179.545 178.417 1.128 RESID 77 (D): CA 58.610 58.610 57.804 0.806 RESID 77 (D): CB 39.949 39.949 40.716 -0.767 RESID 77 (D): H 9.067 9.067 8.585 0.482 RESID 78 (K): N 116.055 116.055 118.766 -2.711 RESID 78 (K): HA 4.298 4.298 3.997 0.301 RESID 78 (K): C 176.146 176.146 178.728 -2.582 RESID 78 (K): CA 58.484 58.484 59.167 -0.683 RESID 78 (K): CB 31.840 31.840 32.298 -0.459 RESID 78 (K): H 8.664 8.664 8.372 0.292 RESID 79 (E): N 117.481 117.481 118.680 -1.199 RESID 79 (E): HA 4.447 4.447 4.290 0.157 RESID 79 (E): C 177.666 177.666 179.020 -1.354 RESID 79 (E): CA 55.605 55.605 58.465 -2.860 RESID 79 (E): CB 30.988 30.988 29.563 1.425 RESID 79 (E): H 7.735 7.735 8.347 -0.612 RESID 80 (V): N 121.192 121.192 121.164 0.028 RESID 80 (V): HA 3.243 3.243 3.588 -0.345 RESID 80 (V): C 176.731 176.731 177.696 -0.965 RESID 80 (V): CA 66.875 66.875 67.420 -0.545 RESID 80 (V): CB 32.173 32.173 31.826 0.347 RESID 80 (V): H 7.274 7.274 7.817 -0.543 RESID 81 (H): N 112.861 112.861 116.215 -3.354 RESID 81 (H): HA 4.648 4.648 4.319 0.329 RESID 81 (H): C 175.330 175.330 177.672 -2.342 RESID 81 (H): CA 57.747 57.747 59.596 -1.849 RESID 81 (H): CB 29.180 29.180 29.602 -0.422 RESID 81 (H): H 8.157 8.157 7.846 0.311 RESID 82 (K): N 117.850 117.850 117.863 -0.013 RESID 82 (K): HA 4.011 4.011 4.230 -0.219 RESID 82 (K): C 177.430 177.430 177.418 0.012 RESID 82 (K): CA 56.591 56.591 57.559 -0.969 RESID 82 (K): CB 33.083 33.083 32.870 0.214 RESID 82 (K): H 7.264 7.264 7.553 -0.289 RESID 83 (V): N 123.619 123.619 121.085 2.534 RESID 83 (V): HA 3.880 3.880 4.022 -0.142 RESID 83 (V): C 175.239 175.239 174.934 0.305 RESID 83 (V): CA 63.812 63.812 62.524 1.288 RESID 83 (V): CB 31.548 31.548 32.090 -0.542 RESID 83 (V): H 8.126 8.126 8.269 -0.143 RESID 84 (K): N 128.994 128.994 128.311 0.683 RESID 84 (K): HA 4.453 4.453 4.816 -0.363 RESID 84 (K): C 174.399 174.399 175.212 -0.813 RESID 84 (K): CA 55.817 55.817 54.742 1.075 RESID 84 (K): CB 34.106 34.106 34.020 0.086 RESID 84 (K): H 9.031 9.031 8.124 0.907 RESID 85 (V): N 120.723 120.723 124.708 -3.985 RESID 85 (V): HA 4.030 4.030 4.399 -0.369 RESID 85 (V): C 175.482 175.482 175.387 0.095 RESID 85 (V): CA 61.642 61.642 60.168 1.474 RESID 85 (V): CB 32.488 32.488 32.294 0.194 RESID 85 (V): H 8.299 8.299 8.326 -0.027 RESID 86 (Y): N 126.214 126.214 128.113 -1.899 RESID 86 (Y): HA 4.726 4.726 4.705 0.021 RESID 86 (Y): C 175.214 175.214 175.068 0.146 RESID 86 (Y): CA 58.540 58.540 56.589 1.951 RESID 86 (Y): CB 41.052 41.052 39.267 1.785 RESID 86 (Y): H 8.077 8.077 8.591 -0.514 RESID 87 (V): N 123.680 123.680 120.163 3.517 RESID 87 (V): HA 4.196 4.196 4.282 -0.086 RESID 87 (V): C 174.322 174.322 174.615 -0.293 RESID 87 (V): CA 61.901 61.901 60.167 1.734 RESID 87 (V): CB 33.779 33.779 33.645 0.134 RESID 87 (V): H 8.133 8.133 8.931 -0.798 N HA C CA CB H RESID 0 (M): -1.680 0.035 -0.986 -1.847 -0.861 -0.231 RESID 1 (M): 1.758 -0.078 0.359 0.732 -0.410 0.586 RESID 2 (A): -0.825 -0.004 0.036 0.357 -0.254 0.104 RESID 3 (T): -4.001 0.115 -0.167 -1.667 0.637 -0.168 RESID 4 (S): -2.289 -0.122 -0.064 0.446 0.192 -0.260 RESID 5 (D): -0.860 0.025 -0.197 -0.120 -0.586 0.311 RESID 6 (V): -2.882 -0.002 -0.605 0.015 0.208 -0.424 RESID 7 (K): -3.925 ----- ----- -0.485 2.180 0.032 RESID 8 (P): ----- -0.493 -0.023 -0.267 -0.267 ----- RESID 9 (K): 1.262 -0.062 0.487 0.164 0.171 0.873 RESID 10 (S): -0.637 -0.095 -0.463 -0.228 -1.734 0.027 RESID 11 (I): 0.196 0.039 0.445 -0.089 -0.381 -0.336 RESID 12 (S): 0.924 -0.196 -0.038 0.207 0.289 -0.213 RESID 13 (R): -0.653 0.369 0.925 -0.418 -0.415 -0.088 RESID 14 (A): -1.368 -0.036 0.154 -0.160 0.413 0.420 RESID 15 (K): -3.840 0.202 -0.414 -0.213 1.523 0.024 RESID 16 (K): -2.943 0.132 -0.409 -0.477 1.062 -0.008 RESID 17 (W): -2.535 -0.669 0.030 2.414 -0.919 0.888 RESID 18 (S): 1.639 0.138 -2.047 0.425 0.353 -1.157 RESID 19 (E): -1.638 -0.303 -0.772 0.400 -0.780 0.762 RESID 20 (E): -0.059 0.197 1.041 0.449 0.361 0.398 RESID 21 (I): 1.402 -0.039 -1.333 -0.772 -0.517 -0.145 RESID 22 (E): 0.692 0.090 -0.511 -0.938 -1.204 -0.447 RESID 23 (N): -3.041 0.216 -0.167 0.090 0.285 -0.370 RESID 24 (L): 1.079 0.420 -0.576 1.304 0.365 0.380 RESID 25 (Y): -1.409 -0.069 -0.394 -0.195 -0.871 0.052 RESID 26 (R): 0.239 -0.550 0.833 0.506 -1.254 -0.345 RESID 27 (F): -0.780 -0.313 0.531 2.329 -0.742 -0.363 RESID 28 (Q): 1.706 0.678 3.647 0.219 -1.843 0.248 RESID 29 (Q): 4.995 0.001 -1.086 0.089 0.859 0.809 RESID 30 (A): -1.017 0.229 -1.657 -0.890 0.056 -0.550 RESID 31 (G): 0.623 ----- 0.120 0.699 ----- -0.250 RESID 32 (Y): 1.321 0.064 -1.298 1.085 2.326 0.377 RESID 33 (R): -1.264 -0.246 0.542 4.145 1.395 0.814 RESID 34 (D): -10.922 -0.559 -1.918 -0.179 -1.991 -0.840 RESID 35 (E): -2.006 -1.336 -1.292 -2.224 0.867 -0.774 RESID 36 (I): 0.402 -0.262 1.261 0.001 0.029 -1.341 RESID 37 (E): 0.883 0.075 -0.293 0.469 0.508 0.196 RESID 38 (Y): -3.439 0.075 -0.780 1.453 1.763 0.090 RESID 39 (K): -2.422 0.073 0.350 0.795 0.127 -0.283 RESID 40 (Q): 0.109 -0.001 -0.081 0.518 0.304 0.087 RESID 41 (V): -0.910 0.079 0.551 0.360 1.154 0.680 RESID 42 (K): -1.402 -0.097 0.366 -0.955 -0.959 0.827 RESID 43 (Q): -0.064 0.043 -0.046 -0.026 -0.076 -0.107 RESID 44 (V): -3.180 0.129 1.497 -0.311 0.357 -0.663 RESID 45 (A): 0.745 -0.204 0.708 0.503 0.538 0.389 RESID 46 (M): -4.178 -0.122 -0.808 -0.552 -1.100 -0.140 RESID 47 (V): -1.818 -0.114 -0.049 -0.216 -0.029 -0.149 RESID 48 (D): -1.411 -0.169 0.330 0.721 0.744 0.236 RESID 49 (R): 2.045 -0.449 1.189 0.124 -0.264 0.319 RESID 50 (W): 3.253 -0.472 ----- 0.051 0.089 0.687 RESID 51 (P): ----- 0.108 1.185 -0.637 0.140 ----- RESID 52 (E): -1.923 -0.206 0.185 2.016 0.257 0.939 RESID 53 (T): -3.182 -0.208 0.556 -1.610 -0.068 -0.506 RESID 54 (G): -1.008 ----- 0.466 0.557 ----- 0.120 RESID 55 (Y): -0.486 0.977 0.964 -3.073 -0.735 0.004 RESID 56 (V): -1.315 -0.507 -2.268 1.040 0.929 -0.352 RESID 57 (K): -1.656 -0.336 -1.050 -1.387 1.498 0.249 RESID 58 (K): 0.395 -0.087 -0.670 -0.446 -0.493 -0.731 RESID 59 (L): -0.718 -0.022 -0.676 -0.895 0.633 -0.263 RESID 60 (Q): -2.885 -0.092 0.943 -0.602 0.723 0.082 RESID 61 (R): 1.139 0.470 0.437 1.602 1.431 0.786 RESID 62 (R): 4.397 -0.270 0.111 2.363 -0.046 1.166 RESID 63 (D): -1.425 -0.198 0.837 -0.504 -0.319 -0.417 RESID 64 (N): -3.939 -0.112 1.921 1.123 -0.236 -0.196 RESID 65 (T): 2.123 -0.025 0.241 1.732 0.435 0.853 RESID 66 (F): -6.061 0.586 -0.297 0.051 3.114 0.068 RESID 67 (F): -1.115 0.115 -0.489 0.893 1.468 0.515 RESID 68 (Y): -1.720 0.177 -0.711 -0.802 1.419 -0.352 RESID 69 (Y): -5.158 0.303 1.565 -0.338 2.052 -0.423 RESID 70 (N): 3.059 -0.050 -0.484 0.853 -0.160 1.192 RESID 71 (K): -1.377 -2.080 -1.761 0.355 0.130 -0.577 RESID 72 (E): -7.680 0.056 -0.385 -0.558 2.298 -0.459 RESID 73 (R): -2.660 -0.757 -0.005 0.375 1.597 -0.032 RESID 74 (E): 4.466 0.221 1.397 0.449 2.368 2.163 RESID 75 (C): 2.795 -0.813 0.288 -0.088 -2.138 1.256 RESID 76 (E): 7.520 -0.249 0.450 1.745 -1.234 0.237 RESID 77 (D): 0.237 -0.117 1.128 0.806 -0.767 0.482 RESID 78 (K): -2.711 0.301 -2.582 -0.683 -0.459 0.292 RESID 79 (E): -1.199 0.157 -1.354 -2.860 1.425 -0.612 RESID 80 (V): 0.028 -0.345 -0.965 -0.545 0.347 -0.543 RESID 81 (H): -3.354 0.329 -2.342 -1.849 -0.422 0.311 RESID 82 (K): -0.013 -0.219 0.012 -0.969 0.214 -0.289 RESID 83 (V): 2.534 -0.142 0.305 1.288 -0.542 -0.143 RESID 84 (K): 0.683 -0.363 -0.813 1.075 0.086 0.907 RESID 85 (V): -3.985 -0.369 0.095 1.474 0.194 -0.027 RESID 86 (Y): -1.899 0.021 0.146 1.951 1.785 -0.514 RESID 87 (V): 3.517 -0.086 -0.293 1.734 0.134 -0.798 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 86 Average Difference: 0.799 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 90 Average Difference: 0.080 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 86 Average Difference: 0.081 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 89 Average Difference: -0.143 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 87 Average Difference: -0.216 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 86 Average Difference: -0.062 +/- 0.588 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -1 (H): HA 4.130 4.130 4.549 -0.419 RESID -1 (H): CA 54.849 54.849 57.066 -2.217 RESID -1 (H): CB 31.673 31.673 30.399 1.274 RESID 0 (M): N 120.413 120.413 124.758 -4.345 RESID 0 (M): HA 4.350 4.350 4.537 -0.187 RESID 0 (M): C 175.829 175.829 175.154 0.675 RESID 0 (M): CA 55.134 55.134 55.722 -0.588 RESID 0 (M): CB 32.391 32.391 33.658 -1.267 RESID 0 (M): H 8.332 8.332 8.434 -0.102 RESID 1 (M): N 121.120 121.120 120.457 0.663 RESID 1 (M): HA 4.443 4.443 4.314 0.129 RESID 1 (M): C 175.772 175.772 174.187 1.585 RESID 1 (M): CA 55.446 55.446 54.999 0.447 RESID 1 (M): CB 32.774 32.774 33.245 -0.471 RESID 1 (M): H 8.287 8.287 8.232 0.055 RESID 2 (A): N 125.673 125.673 126.966 -1.293 RESID 2 (A): HA 4.367 4.367 4.349 0.018 RESID 2 (A): C 177.821 177.821 176.629 1.192 RESID 2 (A): CA 52.568 52.568 52.666 -0.097 RESID 2 (A): CB 19.237 19.237 19.208 0.029 RESID 2 (A): H 8.373 8.373 8.205 0.168 RESID 3 (T): N 113.038 113.038 115.025 -1.987 RESID 3 (T): HA 4.354 4.354 4.760 -0.406 RESID 3 (T): C 174.577 174.577 174.217 0.360 RESID 3 (T): CA 61.679 61.679 61.526 0.152 RESID 3 (T): CB 69.864 69.864 71.092 -1.228 RESID 3 (T): H 8.099 8.099 8.573 -0.474 RESID 4 (S): N 117.235 117.235 117.186 0.049 RESID 4 (S): HA 4.440 4.440 4.023 0.417 RESID 4 (S): C 173.887 173.887 173.496 0.391 RESID 4 (S): CA 58.314 58.314 60.340 -2.026 RESID 4 (S): CB 63.951 63.951 63.086 0.865 RESID 4 (S): H 8.238 8.238 8.826 -0.588 RESID 5 (D): N 122.543 122.543 122.338 0.205 RESID 5 (D): HA 4.583 4.583 4.734 -0.151 RESID 5 (D): C 175.690 175.690 175.168 0.522 RESID 5 (D): CA 54.146 54.146 53.365 0.781 RESID 5 (D): CB 41.166 41.166 41.781 -0.615 RESID 5 (D): H 8.321 8.321 8.411 -0.090 RESID 6 (V): N 121.235 121.235 125.023 -3.788 RESID 6 (V): HA 4.098 4.098 3.971 0.127 RESID 6 (V): C 175.211 175.211 175.752 -0.541 RESID 6 (V): CA 62.322 62.322 63.016 -0.694 RESID 6 (V): CB 32.581 32.581 32.306 0.275 RESID 6 (V): H 7.942 7.942 8.256 -0.314 RESID 7 (K): N 125.356 125.356 128.624 -3.268 RESID 7 (K): CA 53.311 53.311 54.019 -0.708 RESID 7 (K): CB 33.494 33.494 32.281 1.213 RESID 7 (K): H 8.383 8.383 8.337 0.046 RESID 8 (P): HA 3.959 3.959 4.656 -0.697 RESID 8 (P): C 176.346 176.346 176.198 0.148 RESID 8 (P): CA 62.993 62.993 63.090 -0.097 RESID 8 (P): CB 32.003 32.003 32.399 -0.396 RESID 9 (K): N 122.609 122.609 120.974 1.635 RESID 9 (K): HA 4.287 4.287 4.509 -0.222 RESID 9 (K): C 177.164 177.164 176.833 0.331 RESID 9 (K): CA 57.222 57.222 56.564 0.658 RESID 9 (K): CB 33.962 33.962 33.999 -0.037 RESID 9 (K): H 9.393 9.393 8.465 0.928 RESID 10 (S): N 111.655 111.655 114.134 -2.479 RESID 10 (S): HA 4.563 4.563 4.775 -0.212 RESID 10 (S): C 171.697 171.697 172.187 -0.490 RESID 10 (S): CA 57.614 57.614 57.923 -0.310 RESID 10 (S): CB 64.687 64.687 66.181 -1.494 RESID 10 (S): H 7.846 7.846 7.826 0.020 RESID 11 (I): N 121.054 121.054 120.418 0.636 RESID 11 (I): HA 4.531 4.531 4.880 -0.349 RESID 11 (I): C 175.460 175.460 175.231 0.229 RESID 11 (I): CA 60.794 60.794 60.551 0.243 RESID 11 (I): CB 41.105 41.105 41.016 0.089 RESID 11 (I): H 8.128 8.128 8.419 -0.291 RESID 12 (S): N 122.340 122.340 120.437 1.903 RESID 12 (S): HA 4.757 4.757 4.841 -0.084 RESID 12 (S): C 172.771 172.771 172.651 0.120 RESID 12 (S): CA 56.498 56.498 55.988 0.510 RESID 12 (S): CB 65.418 65.418 65.856 -0.438 RESID 12 (S): H 8.782 8.782 9.117 -0.335 RESID 13 (R): N 119.603 119.603 120.029 -0.426 RESID 13 (R): HA 4.876 4.876 4.652 0.224 RESID 13 (R): C 176.720 176.720 175.601 1.119 RESID 13 (R): CA 54.308 54.308 54.308 0.000 RESID 13 (R): CB 31.754 31.754 32.008 -0.254 RESID 13 (R): H 8.374 8.374 8.473 -0.099 RESID 14 (A): N 127.004 127.004 126.564 0.440 RESID 14 (A): HA 4.110 4.110 4.326 -0.216 RESID 14 (A): C 176.523 176.523 177.379 -0.856 RESID 14 (A): CA 52.542 52.542 52.330 0.212 RESID 14 (A): CB 20.087 20.087 20.143 -0.056 RESID 14 (A): H 8.725 8.725 8.315 0.410 RESID 15 (K): N 117.157 117.157 119.752 -2.595 RESID 15 (K): HA 4.372 4.372 4.388 -0.016 RESID 15 (K): C 176.383 176.383 176.988 -0.605 RESID 15 (K): CA 56.626 56.626 56.773 -0.147 RESID 15 (K): CB 34.610 34.610 33.209 1.401 RESID 15 (K): H 8.518 8.518 8.511 0.007 RESID 16 (K): N 116.265 116.265 119.214 -2.949 RESID 16 (K): HA 4.575 4.575 4.461 0.114 RESID 16 (K): C 174.584 174.584 174.855 -0.271 RESID 16 (K): CA 54.694 54.694 55.314 -0.620 RESID 16 (K): CB 35.604 35.604 34.509 1.095 RESID 16 (K): H 7.429 7.429 7.486 -0.057 RESID 17 (W): N 123.638 123.638 125.192 -1.554 RESID 17 (W): HA 3.785 3.785 4.470 -0.685 RESID 17 (W): C 174.781 174.781 174.909 -0.128 RESID 17 (W): CA 61.877 61.877 59.487 2.390 RESID 17 (W): CB 28.921 28.921 29.706 -0.785 RESID 17 (W): H 9.412 9.412 8.695 0.717 RESID 18 (S): N 119.926 119.926 118.882 1.044 RESID 18 (S): HA 3.831 3.831 4.060 -0.229 RESID 18 (S): C 172.100 172.100 174.104 -2.004 RESID 18 (S): CA 56.830 56.830 56.559 0.271 RESID 18 (S): CB 66.241 66.241 65.099 1.142 RESID 18 (S): H 6.081 6.081 7.690 -1.609 RESID 19 (E): N 120.673 120.673 123.581 -2.908 RESID 19 (E): HA 3.647 3.647 3.916 -0.269 RESID 19 (E): C 177.682 177.682 178.316 -0.634 RESID 19 (E): CA 60.579 60.579 60.297 0.282 RESID 19 (E): CB 28.623 28.623 29.439 -0.816 RESID 19 (E): H 9.355 9.355 8.789 0.566 RESID 20 (E): N 117.979 117.979 118.420 -0.441 RESID 20 (E): HA 4.224 4.224 4.152 0.072 RESID 20 (E): C 179.454 179.454 178.662 0.792 RESID 20 (E): CA 59.251 59.251 59.227 0.024 RESID 20 (E): CB 29.715 29.715 28.906 0.809 RESID 20 (E): H 7.946 7.946 8.615 -0.669 RESID 21 (I): N 121.560 121.560 120.152 1.408 RESID 21 (I): HA 3.777 3.777 3.935 -0.158 RESID 21 (I): C 176.700 176.700 178.381 -1.681 RESID 21 (I): CA 61.978 61.978 63.006 -1.028 RESID 21 (I): CB 36.094 36.094 36.555 -0.461 RESID 21 (I): H 7.122 7.122 7.575 -0.453 RESID 22 (E): N 121.372 121.372 120.668 0.704 RESID 22 (E): HA 3.999 3.999 4.018 -0.019 RESID 22 (E): C 178.416 178.416 179.019 -0.603 RESID 22 (E): CA 59.018 59.018 60.095 -1.077 RESID 22 (E): CB 28.152 28.152 29.451 -1.298 RESID 22 (E): H 8.017 8.017 8.613 -0.596 RESID 23 (N): N 114.717 114.717 118.112 -3.395 RESID 23 (N): HA 4.737 4.737 4.618 0.119 RESID 23 (N): C 177.565 177.565 177.851 -0.286 RESID 23 (N): CA 56.364 56.364 56.498 -0.134 RESID 23 (N): CB 38.806 38.806 38.616 0.190 RESID 23 (N): H 7.352 7.352 7.788 -0.436 RESID 24 (L): N 122.083 122.083 120.676 1.407 RESID 24 (L): HA 4.403 4.403 4.003 0.400 RESID 24 (L): C 178.487 178.487 179.157 -0.670 RESID 24 (L): CA 59.497 59.497 58.232 1.265 RESID 24 (L): CB 42.235 42.235 41.916 0.319 RESID 24 (L): H 8.232 8.232 7.789 0.443 RESID 25 (Y): N 118.898 118.898 120.161 -1.263 RESID 25 (Y): HA 4.075 4.075 4.134 -0.059 RESID 25 (Y): C 177.164 177.164 177.578 -0.414 RESID 25 (Y): CA 61.541 61.541 61.467 0.074 RESID 25 (Y): CB 37.534 37.534 38.336 -0.802 RESID 25 (Y): H 9.056 9.056 8.755 0.301 RESID 26 (R): N 119.000 119.000 118.732 0.268 RESID 26 (R): HA 3.358 3.358 3.510 -0.152 RESID 26 (R): C 179.709 179.709 178.735 0.974 RESID 26 (R): CA 60.269 60.269 59.675 0.594 RESID 26 (R): CB 28.594 28.594 29.592 -0.998 RESID 26 (R): H 7.672 7.672 8.178 -0.506 RESID 27 (F): N 119.640 119.640 120.143 -0.503 RESID 27 (F): HA 3.870 3.870 4.133 -0.263 RESID 27 (F): C 178.542 178.542 177.750 0.792 RESID 27 (F): CA 64.432 64.432 62.571 1.861 RESID 27 (F): CB 37.960 37.960 38.668 -0.708 RESID 27 (F): H 8.497 8.497 8.773 -0.276 RESID 28 (Q): N 120.400 120.400 118.777 1.623 RESID 28 (Q): HA 4.725 4.725 4.099 0.626 RESID 28 (Q): C 182.258 182.258 178.558 3.700 RESID 28 (Q): CA 58.963 58.963 58.631 0.332 RESID 28 (Q): CB 26.761 26.761 28.610 -1.849 RESID 28 (Q): H 8.995 8.995 8.548 0.447 RESID 29 (Q): N 122.649 122.649 117.309 5.340 RESID 29 (Q): HA 3.956 3.956 3.902 0.054 RESID 29 (Q): C 177.046 177.046 177.882 -0.836 RESID 29 (Q): CA 58.229 58.229 57.815 0.414 RESID 29 (Q): CB 29.211 29.211 28.063 1.148 RESID 29 (Q): H 8.728 8.728 7.855 0.873 RESID 30 (A): N 117.672 117.672 118.360 -0.688 RESID 30 (A): HA 4.129 4.129 3.979 0.150 RESID 30 (A): C 175.371 175.371 177.025 -1.654 RESID 30 (A): CA 52.212 52.212 52.774 -0.562 RESID 30 (A): CB 19.196 19.196 19.057 0.139 RESID 30 (A): H 7.120 7.120 7.463 -0.343 RESID 31 (G): N 103.200 103.200 103.322 -0.122 RESID 31 (G): C 173.625 173.625 174.173 -0.548 RESID 31 (G): CA 45.308 45.308 44.624 0.684 RESID 31 (G): H 7.474 7.474 7.411 0.063 RESID 32 (Y): N 121.303 121.303 120.326 0.977 RESID 32 (Y): HA 4.937 4.937 4.826 0.111 RESID 32 (Y): C 174.419 174.419 176.062 -1.643 RESID 32 (Y): CA 56.212 56.212 55.289 0.923 RESID 32 (Y): CB 42.414 42.414 39.983 2.431 RESID 32 (Y): H 8.403 8.403 7.777 0.626 RESID 33 (R): N 118.245 118.245 120.638 -2.393 RESID 33 (R): HA 3.951 3.951 3.962 -0.011 RESID 33 (R): C 175.618 175.618 174.832 0.786 RESID 33 (R): CA 60.574 60.574 57.165 3.409 RESID 33 (R): CB 31.985 31.985 30.269 1.716 RESID 33 (R): H 9.571 9.571 8.768 0.803 RESID 34 (D): N 105.630 105.630 114.508 -8.878 RESID 34 (D): HA 3.823 3.823 4.452 -0.629 RESID 34 (D): C 174.754 174.754 175.944 -1.190 RESID 34 (D): CA 52.265 52.265 52.702 -0.437 RESID 34 (D): CB 39.819 39.819 41.564 -1.745 RESID 34 (D): H 6.995 6.995 7.518 -0.523 RESID 35 (E): N 118.215 118.215 118.804 -0.589 RESID 35 (E): HA 2.903 2.903 3.657 -0.754 RESID 35 (E): C 177.043 177.043 178.296 -1.253 RESID 35 (E): CA 58.601 58.601 59.097 -0.496 RESID 35 (E): CB 30.113 30.113 29.016 1.097 RESID 35 (E): H 7.818 7.818 8.396 -0.578 RESID 36 (I): N 118.404 118.404 120.960 -2.556 RESID 36 (I): HA 3.421 3.421 3.635 -0.214 RESID 36 (I): C 179.143 179.143 178.074 1.069 RESID 36 (I): CA 64.460 64.460 65.263 -0.803 RESID 36 (I): CB 36.502 36.502 37.657 -1.155 RESID 36 (I): H 6.833 6.833 7.521 -0.688 RESID 37 (E): N 120.573 120.573 119.818 0.755 RESID 37 (E): HA 4.006 4.006 4.207 -0.201 RESID 37 (E): C 178.417 178.417 178.334 0.083 RESID 37 (E): CA 59.424 59.424 58.658 0.766 RESID 37 (E): CB 29.898 29.898 29.314 0.584 RESID 37 (E): H 8.463 8.463 7.972 0.491 RESID 38 (Y): N 117.942 117.942 120.858 -2.916 RESID 38 (Y): HA 3.483 3.483 3.173 0.310 RESID 38 (Y): C 176.772 176.772 177.409 -0.637 RESID 38 (Y): CA 62.767 62.767 61.122 1.645 RESID 38 (Y): CB 39.979 39.979 38.357 1.622 RESID 38 (Y): H 7.949 7.949 7.798 0.151 RESID 39 (K): N 115.539 115.539 117.674 -2.135 RESID 39 (K): HA 3.648 3.648 3.556 0.092 RESID 39 (K): C 179.543 179.543 179.127 0.416 RESID 39 (K): CA 60.647 60.647 59.781 0.866 RESID 39 (K): CB 32.223 32.223 32.039 0.184 RESID 39 (K): H 8.287 8.287 8.238 0.049 RESID 40 (Q): N 118.265 118.265 118.181 0.084 RESID 40 (Q): HA 4.011 4.011 3.949 0.062 RESID 40 (Q): C 178.263 178.263 177.834 0.429 RESID 40 (Q): CA 58.753 58.753 58.628 0.125 RESID 40 (Q): CB 28.576 28.576 28.668 -0.092 RESID 40 (Q): H 7.605 7.605 7.412 0.193 RESID 41 (V): N 118.627 118.627 118.821 -0.194 RESID 41 (V): HA 3.762 3.762 3.672 0.090 RESID 41 (V): C 178.092 178.092 177.694 0.398 RESID 41 (V): CA 65.709 65.709 65.616 0.093 RESID 41 (V): CB 32.642 32.642 31.612 1.030 RESID 41 (V): H 8.470 8.470 7.809 0.661 RESID 42 (K): N 115.117 115.117 116.127 -1.010 RESID 42 (K): HA 4.250 4.250 4.320 -0.070 RESID 42 (K): C 176.102 176.102 175.898 0.204 RESID 42 (K): CA 53.901 53.901 54.906 -1.005 RESID 42 (K): CB 31.165 31.165 32.537 -1.372 RESID 42 (K): H 8.263 8.263 7.542 0.721 RESID 43 (Q): N 116.108 116.108 116.743 -0.635 RESID 43 (Q): HA 3.968 3.968 3.965 0.003 RESID 43 (Q): C 175.125 175.125 175.505 -0.380 RESID 43 (Q): CA 56.555 56.555 56.838 -0.283 RESID 43 (Q): CB 25.912 25.912 25.783 0.129 RESID 43 (Q): H 7.717 7.717 7.697 0.020 RESID 44 (V): N 110.285 110.285 113.529 -3.244 RESID 44 (V): HA 4.558 4.558 4.365 0.193 RESID 44 (V): C 175.431 175.431 174.883 0.548 RESID 44 (V): CA 59.240 59.240 59.861 -0.621 RESID 44 (V): CB 34.732 34.732 32.703 2.029 RESID 44 (V): H 6.817 6.817 7.714 -0.897 RESID 45 (A): N 123.422 123.422 120.639 2.783 RESID 45 (A): HA 4.355 4.355 4.665 -0.310 RESID 45 (A): C 177.543 177.543 176.636 0.907 RESID 45 (A): CA 52.821 52.821 53.021 -0.200 RESID 45 (A): CB 19.812 19.812 19.739 0.073 RESID 45 (A): H 8.571 8.571 8.427 0.144 RESID 46 (M): N 114.808 114.808 115.127 -0.319 RESID 46 (M): HA 4.724 4.724 4.732 -0.009 RESID 46 (M): C 173.698 173.698 174.470 -0.772 RESID 46 (M): CA 54.230 54.230 55.002 -0.772 RESID 46 (M): CB 34.793 34.793 34.873 -0.081 RESID 46 (M): H 7.657 7.657 7.509 0.148 RESID 47 (V): N 120.757 120.757 121.795 -1.038 RESID 47 (V): HA 4.279 4.279 4.396 -0.117 RESID 47 (V): C 174.985 174.985 175.243 -0.258 RESID 47 (V): CA 61.036 61.036 61.563 -0.527 RESID 47 (V): CB 33.826 33.826 33.207 0.619 RESID 47 (V): H 8.459 8.459 8.318 0.141 RESID 48 (D): N 126.251 126.251 126.878 -0.627 RESID 48 (D): HA 4.473 4.473 4.641 -0.168 RESID 48 (D): C 175.819 175.819 175.077 0.742 RESID 48 (D): CA 55.472 55.472 54.734 0.738 RESID 48 (D): CB 42.134 42.134 41.450 0.684 RESID 48 (D): H 8.929 8.929 8.660 0.269 RESID 49 (R): N 122.995 122.995 120.433 2.562 RESID 49 (R): HA 4.759 4.759 5.145 -0.386 RESID 49 (R): C 176.363 176.363 175.064 1.299 RESID 49 (R): CA 54.614 54.614 54.383 0.231 RESID 49 (R): CB 34.470 34.470 34.630 -0.160 RESID 49 (R): H 8.534 8.534 8.235 0.299 RESID 50 (W): N 125.191 125.191 121.275 3.916 RESID 50 (W): HA 4.664 4.664 5.162 -0.498 RESID 50 (W): CA 55.595 55.595 55.306 0.289 RESID 50 (W): CB 29.113 29.113 29.245 -0.132 RESID 50 (W): H 9.111 9.111 8.308 0.803 RESID 51 (P): HA 4.345 4.345 4.273 0.072 RESID 51 (P): C 178.698 178.698 177.329 1.369 RESID 51 (P): CA 64.574 64.574 65.066 -0.492 RESID 51 (P): CB 32.163 32.163 32.046 0.117 RESID 52 (E): N 116.570 116.570 118.809 -2.239 RESID 52 (E): HA 3.970 3.970 4.191 -0.221 RESID 52 (E): C 178.031 178.031 177.845 0.186 RESID 52 (E): CA 60.758 60.758 58.812 1.946 RESID 52 (E): CB 29.614 29.614 29.300 0.314 RESID 52 (E): H 9.951 9.951 8.906 1.045 RESID 53 (T): N 103.788 103.788 107.273 -3.485 RESID 53 (T): HA 4.135 4.135 4.336 -0.201 RESID 53 (T): C 175.731 175.731 175.157 0.574 RESID 53 (T): CA 60.427 60.427 61.999 -1.572 RESID 53 (T): CB 70.762 70.762 70.616 0.146 RESID 53 (T): H 7.120 7.120 7.649 -0.529 RESID 54 (G): N 109.195 109.195 110.060 -0.865 RESID 54 (G): C 174.593 174.593 173.926 0.667 RESID 54 (G): CA 45.748 45.748 45.469 0.279 RESID 54 (G): H 8.227 8.227 8.157 0.070 RESID 55 (Y): N 119.038 119.038 118.219 0.819 RESID 55 (Y): HA 5.705 5.705 4.705 1.000 RESID 55 (Y): C 177.556 177.556 176.438 1.118 RESID 55 (Y): CA 53.730 53.730 57.095 -3.365 RESID 55 (Y): CB 38.741 38.741 39.728 -0.987 RESID 55 (Y): H 7.353 7.353 7.345 0.008 RESID 56 (V): N 120.089 120.089 120.524 -0.435 RESID 56 (V): HA 3.613 3.613 4.020 -0.407 RESID 56 (V): C 174.564 174.564 176.796 -2.232 RESID 56 (V): CA 64.767 64.767 64.500 0.267 RESID 56 (V): CB 32.767 32.767 30.774 1.992 RESID 56 (V): H 8.252 8.252 9.071 -0.819 RESID 57 (K): N 127.233 127.233 127.972 -0.739 RESID 57 (K): HA 4.448 4.448 4.698 -0.250 RESID 57 (K): C 175.256 175.256 176.447 -1.191 RESID 57 (K): CA 57.983 57.983 59.437 -1.454 RESID 57 (K): CB 35.250 35.250 33.553 1.697 RESID 57 (K): H 9.005 9.005 8.654 0.351 RESID 58 (K): N 115.918 115.918 115.209 0.709 RESID 58 (K): HA 5.370 5.370 5.262 0.108 RESID 58 (K): C 174.030 174.030 175.277 -1.247 RESID 58 (K): CA 54.854 54.854 55.161 -0.307 RESID 58 (K): CB 35.823 35.823 36.131 -0.308 RESID 58 (K): H 6.921 6.921 7.737 -0.816 RESID 59 (L): N 121.666 121.666 121.283 0.383 RESID 59 (L): HA 4.649 4.649 4.642 0.007 RESID 59 (L): C 174.451 174.451 174.980 -0.529 RESID 59 (L): CA 53.472 53.472 54.236 -0.764 RESID 59 (L): CB 46.939 46.939 46.870 0.069 RESID 59 (L): H 8.793 8.793 8.986 -0.193 RESID 60 (Q): N 121.710 121.710 123.394 -1.684 RESID 60 (Q): HA 4.436 4.436 4.632 -0.196 RESID 60 (Q): C 176.636 176.636 175.833 0.803 RESID 60 (Q): CA 54.917 54.917 55.613 -0.696 RESID 60 (Q): CB 30.336 30.336 29.839 0.497 RESID 60 (Q): H 8.879 8.879 8.855 0.023 RESID 61 (R): N 126.172 126.172 125.275 0.897 RESID 61 (R): HA 4.543 4.543 4.412 0.131 RESID 61 (R): C 178.315 178.315 177.921 0.394 RESID 61 (R): CA 57.573 57.573 55.550 2.023 RESID 61 (R): CB 31.901 31.901 30.779 1.122 RESID 61 (R): H 9.387 9.387 8.816 0.571 RESID 62 (R): N 123.754 123.754 119.424 4.330 RESID 62 (R): HA 3.868 3.868 4.128 -0.260 RESID 62 (R): C 176.508 176.508 176.417 0.091 RESID 62 (R): CA 59.863 59.863 57.657 2.207 RESID 62 (R): CB 29.464 29.464 29.604 -0.140 RESID 62 (R): H 9.385 9.385 8.167 1.218 RESID 63 (D): N 116.155 116.155 117.640 -1.485 RESID 63 (D): HA 4.431 4.431 4.669 -0.238 RESID 63 (D): C 176.163 176.163 175.410 0.753 RESID 63 (D): CA 53.186 53.186 53.598 -0.412 RESID 63 (D): CB 39.756 39.756 39.933 -0.177 RESID 63 (D): H 7.505 7.505 8.006 -0.501 RESID 64 (N): N 110.183 110.183 114.422 -4.239 RESID 64 (N): HA 4.087 4.087 4.244 -0.157 RESID 64 (N): C 175.432 175.432 173.441 1.991 RESID 64 (N): CA 55.430 55.430 54.619 0.811 RESID 64 (N): CB 36.034 36.034 36.368 -0.334 RESID 64 (N): H 7.791 7.791 7.989 -0.198 RESID 65 (T): N 112.736 112.736 109.242 3.494 RESID 65 (T): HA 4.414 4.414 4.482 -0.068 RESID 65 (T): C 173.653 173.653 173.808 -0.155 RESID 65 (T): CA 62.342 62.342 59.850 2.492 RESID 65 (T): CB 70.946 70.946 71.489 -0.543 RESID 65 (T): H 7.921 7.921 7.053 0.868 RESID 66 (F): N 118.850 118.850 125.070 -6.220 RESID 66 (F): HA 5.144 5.144 4.406 0.738 RESID 66 (F): C 174.762 174.762 174.884 -0.122 RESID 66 (F): CA 58.479 58.479 58.908 -0.429 RESID 66 (F): CB 42.263 42.263 39.410 2.853 RESID 66 (F): H 8.926 8.926 8.865 0.061 RESID 67 (F): N 124.259 124.259 126.966 -2.707 RESID 67 (F): HA 4.664 4.664 4.620 0.044 RESID 67 (F): C 173.553 173.553 173.317 0.236 RESID 67 (F): CA 55.904 55.904 56.250 -0.346 RESID 67 (F): CB 42.337 42.337 42.138 0.200 RESID 67 (F): H 9.142 9.142 9.065 0.077 RESID 68 (Y): N 122.881 122.881 126.702 -3.821 RESID 68 (Y): HA 4.871 4.871 4.600 0.271 RESID 68 (Y): C 174.835 174.835 175.351 -0.516 RESID 68 (Y): CA 57.393 57.393 58.018 -0.625 RESID 68 (Y): CB 40.189 40.189 38.549 1.640 RESID 68 (Y): H 8.064 8.064 7.918 0.146 RESID 69 (Y): N 118.675 118.675 122.983 -4.308 RESID 69 (Y): HA 5.025 5.025 4.813 0.212 RESID 69 (Y): C 177.181 177.181 175.884 1.297 RESID 69 (Y): CA 56.912 56.912 57.411 -0.499 RESID 69 (Y): CB 43.423 43.423 41.855 1.568 RESID 69 (Y): H 8.384 8.384 8.395 -0.011 RESID 70 (N): N 122.917 122.917 120.061 2.856 RESID 70 (N): HA 4.795 4.795 4.799 -0.004 RESID 70 (N): C 175.433 175.433 176.030 -0.597 RESID 70 (N): CA 53.359 53.359 52.943 0.416 RESID 70 (N): CB 39.377 39.377 39.177 0.200 RESID 70 (N): H 9.832 9.832 8.909 0.923 RESID 71 (K): N 123.116 123.116 126.092 -2.976 RESID 71 (K): HA 2.239 2.239 4.381 -2.142 RESID 71 (K): C 175.495 175.495 177.693 -2.198 RESID 71 (K): CA 58.421 58.421 58.828 -0.407 RESID 71 (K): CB 32.077 32.077 31.985 0.092 RESID 71 (K): H 8.047 8.047 8.709 -0.662 RESID 72 (E): N 113.242 113.242 117.809 -4.567 RESID 72 (E): HA 4.378 4.378 4.312 0.065 RESID 72 (E): C 175.018 175.018 176.017 -0.999 RESID 72 (E): CA 54.807 54.807 56.516 -1.709 RESID 72 (E): CB 30.432 30.432 30.284 0.148 RESID 72 (E): H 7.335 7.335 8.319 -0.984 RESID 73 (R): N 118.120 118.120 117.439 0.681 RESID 73 (R): HA 3.354 3.354 4.328 -0.974 RESID 73 (R): C 175.859 175.859 174.310 1.549 RESID 73 (R): CA 57.674 57.674 56.452 1.222 RESID 73 (R): CB 31.134 31.134 29.243 1.891 RESID 73 (R): H 8.174 8.174 7.326 0.848 RESID 74 (E): N 127.360 127.360 123.550 3.810 RESID 74 (E): HA 4.493 4.493 4.313 0.180 RESID 74 (E): C 176.415 176.415 175.253 1.162 RESID 74 (E): CA 57.061 57.061 56.525 0.536 RESID 74 (E): CB 33.462 33.462 30.803 2.659 RESID 74 (E): H 10.788 10.788 8.744 2.044 RESID 75 (C): N 123.441 123.441 119.473 3.968 RESID 75 (C): HA 3.476 3.476 4.508 -1.032 RESID 75 (C): C 174.198 174.198 174.909 -0.711 RESID 75 (C): CA 59.022 59.022 59.252 -0.230 RESID 75 (C): CB 26.222 26.222 27.061 -0.838 RESID 75 (C): H 9.198 9.198 8.045 1.153 RESID 76 (E): N 131.177 131.177 125.321 5.856 RESID 76 (E): HA 3.995 3.995 4.287 -0.292 RESID 76 (E): C 177.122 177.122 177.132 -0.010 RESID 76 (E): CA 56.816 56.816 55.396 1.420 RESID 76 (E): CB 30.668 30.668 31.419 -0.751 RESID 76 (E): H 8.452 8.452 8.395 0.057 RESID 77 (D): N 123.154 123.154 123.050 0.104 RESID 77 (D): HA 4.336 4.336 4.323 0.013 RESID 77 (D): C 179.545 179.545 177.653 1.892 RESID 77 (D): CA 58.610 58.610 58.168 0.442 RESID 77 (D): CB 39.949 39.949 40.459 -0.510 RESID 77 (D): H 9.067 9.067 8.858 0.209 RESID 78 (K): N 116.055 116.055 117.216 -1.161 RESID 78 (K): HA 4.298 4.298 4.075 0.223 RESID 78 (K): C 176.146 176.146 178.838 -2.692 RESID 78 (K): CA 58.484 58.484 58.834 -0.350 RESID 78 (K): CB 31.840 31.840 31.807 0.033 RESID 78 (K): H 8.664 8.664 8.406 0.258 RESID 79 (E): N 117.481 117.481 119.908 -2.427 RESID 79 (E): HA 4.447 4.447 4.150 0.297 RESID 79 (E): C 177.666 177.666 178.658 -0.992 RESID 79 (E): CA 55.605 55.605 58.651 -3.046 RESID 79 (E): CB 30.988 30.988 29.889 1.099 RESID 79 (E): H 7.735 7.735 8.244 -0.509 RESID 80 (V): N 121.192 121.192 120.158 1.034 RESID 80 (V): HA 3.243 3.243 3.653 -0.410 RESID 80 (V): C 176.731 176.731 178.074 -1.343 RESID 80 (V): CA 66.875 66.875 66.266 0.609 RESID 80 (V): CB 32.173 32.173 31.411 0.762 RESID 80 (V): H 7.274 7.274 7.688 -0.414 RESID 81 (H): N 112.861 112.861 117.715 -4.854 RESID 81 (H): HA 4.648 4.648 4.260 0.388 RESID 81 (H): C 175.330 175.330 176.709 -1.379 RESID 81 (H): CA 57.747 57.747 58.937 -1.190 RESID 81 (H): CB 29.180 29.180 30.016 -0.836 RESID 81 (H): H 8.157 8.157 7.558 0.599 RESID 82 (K): N 117.850 117.850 116.524 1.326 RESID 82 (K): HA 4.011 4.011 4.038 -0.027 RESID 82 (K): C 177.430 177.430 177.331 0.099 RESID 82 (K): CA 56.591 56.591 57.485 -0.894 RESID 82 (K): CB 33.083 33.083 32.865 0.218 RESID 82 (K): H 7.264 7.264 7.538 -0.274 RESID 83 (V): N 123.619 123.619 120.004 3.615 RESID 83 (V): HA 3.880 3.880 4.000 -0.120 RESID 83 (V): C 175.239 175.239 174.767 0.472 RESID 83 (V): CA 63.812 63.812 62.468 1.344 RESID 83 (V): CB 31.548 31.548 32.188 -0.640 RESID 83 (V): H 8.126 8.126 8.072 0.054 RESID 84 (K): N 128.994 128.994 125.532 3.462 RESID 84 (K): HA 4.453 4.453 4.889 -0.436 RESID 84 (K): C 174.399 174.399 175.521 -1.122 RESID 84 (K): CA 55.817 55.817 54.500 1.317 RESID 84 (K): CB 34.106 34.106 34.957 -0.851 RESID 84 (K): H 9.031 9.031 8.391 0.640 RESID 85 (V): N 120.723 120.723 122.681 -1.958 RESID 85 (V): HA 4.030 4.030 4.540 -0.510 RESID 85 (V): C 175.482 175.482 174.615 0.867 RESID 85 (V): CA 61.642 61.642 61.385 0.257 RESID 85 (V): CB 32.488 32.488 33.806 -1.318 RESID 85 (V): H 8.299 8.299 9.160 -0.861 RESID 86 (Y): N 126.214 126.214 128.398 -2.184 RESID 86 (Y): HA 4.726 4.726 4.894 -0.168 RESID 86 (Y): C 175.214 175.214 174.811 0.403 RESID 86 (Y): CA 58.540 58.540 55.673 2.867 RESID 86 (Y): CB 41.052 41.052 39.123 1.929 RESID 86 (Y): H 8.077 8.077 8.850 -0.773 RESID 87 (V): N 123.680 123.680 120.978 2.702 RESID 87 (V): HA 4.196 4.196 4.119 0.077 RESID 87 (V): C 174.322 174.322 174.137 0.185 RESID 87 (V): CA 61.901 61.901 60.275 1.626 RESID 87 (V): CB 33.779 33.779 33.642 0.137 RESID 87 (V): H 8.133 8.133 8.755 -0.622 N HA C CA CB H RESID 0 (M): -4.345 -0.187 0.675 -0.588 -1.267 -0.102 RESID 1 (M): 0.663 0.129 1.585 0.447 -0.471 0.055 RESID 2 (A): -1.293 0.018 1.192 -0.097 0.029 0.168 RESID 3 (T): -1.987 -0.406 0.360 0.152 -1.228 -0.474 RESID 4 (S): 0.049 0.417 0.391 -2.026 0.865 -0.588 RESID 5 (D): 0.205 -0.151 0.522 0.781 -0.615 -0.090 RESID 6 (V): -3.788 0.127 -0.541 -0.694 0.275 -0.314 RESID 7 (K): -3.268 ----- ----- -0.708 1.213 0.046 RESID 8 (P): ----- -0.697 0.148 -0.097 -0.396 ----- RESID 9 (K): 1.635 -0.222 0.331 0.658 -0.037 0.928 RESID 10 (S): -2.479 -0.212 -0.490 -0.310 -1.494 0.020 RESID 11 (I): 0.636 -0.349 0.229 0.243 0.089 -0.291 RESID 12 (S): 1.903 -0.084 0.120 0.510 -0.438 -0.335 RESID 13 (R): -0.426 0.224 1.119 0.000 -0.254 -0.099 RESID 14 (A): 0.440 -0.216 -0.856 0.212 -0.056 0.410 RESID 15 (K): -2.595 -0.016 -0.605 -0.147 1.401 0.007 RESID 16 (K): -2.949 0.114 -0.271 -0.620 1.095 -0.057 RESID 17 (W): -1.554 -0.685 -0.128 2.390 -0.785 0.717 RESID 18 (S): 1.044 -0.229 -2.004 0.271 1.142 -1.609 RESID 19 (E): -2.908 -0.269 -0.634 0.282 -0.816 0.566 RESID 20 (E): -0.441 0.072 0.792 0.024 0.809 -0.669 RESID 21 (I): 1.408 -0.158 -1.681 -1.028 -0.461 -0.453 RESID 22 (E): 0.704 -0.019 -0.603 -1.077 -1.298 -0.596 RESID 23 (N): -3.395 0.119 -0.286 -0.134 0.190 -0.436 RESID 24 (L): 1.407 0.400 -0.670 1.265 0.319 0.443 RESID 25 (Y): -1.263 -0.059 -0.414 0.074 -0.802 0.301 RESID 26 (R): 0.268 -0.152 0.974 0.594 -0.998 -0.506 RESID 27 (F): -0.503 -0.263 0.792 1.861 -0.708 -0.276 RESID 28 (Q): 1.623 0.626 3.700 0.332 -1.849 0.447 RESID 29 (Q): 5.340 0.054 -0.836 0.414 1.148 0.873 RESID 30 (A): -0.688 0.150 -1.654 -0.562 0.139 -0.343 RESID 31 (G): -0.122 ----- -0.548 0.684 ----- 0.063 RESID 32 (Y): 0.977 0.111 -1.643 0.923 2.431 0.626 RESID 33 (R): -2.393 -0.011 0.786 3.409 1.716 0.803 RESID 34 (D): -8.878 -0.629 -1.190 -0.437 -1.745 -0.523 RESID 35 (E): -0.589 -0.754 -1.253 -0.496 1.097 -0.578 RESID 36 (I): -2.556 -0.214 1.069 -0.803 -1.155 -0.688 RESID 37 (E): 0.755 -0.201 0.083 0.766 0.584 0.491 RESID 38 (Y): -2.916 0.310 -0.637 1.645 1.622 0.151 RESID 39 (K): -2.135 0.092 0.416 0.866 0.184 0.049 RESID 40 (Q): 0.084 0.062 0.429 0.125 -0.092 0.193 RESID 41 (V): -0.194 0.090 0.398 0.093 1.030 0.661 RESID 42 (K): -1.010 -0.070 0.204 -1.005 -1.372 0.721 RESID 43 (Q): -0.635 0.003 -0.380 -0.283 0.129 0.020 RESID 44 (V): -3.244 0.193 0.548 -0.621 2.029 -0.897 RESID 45 (A): 2.783 -0.310 0.907 -0.200 0.073 0.144 RESID 46 (M): -0.319 -0.009 -0.772 -0.772 -0.081 0.148 RESID 47 (V): -1.038 -0.117 -0.258 -0.527 0.619 0.141 RESID 48 (D): -0.627 -0.168 0.742 0.738 0.684 0.269 RESID 49 (R): 2.562 -0.386 1.299 0.231 -0.160 0.299 RESID 50 (W): 3.916 -0.498 ----- 0.289 -0.132 0.803 RESID 51 (P): ----- 0.072 1.369 -0.492 0.117 ----- RESID 52 (E): -2.239 -0.221 0.186 1.946 0.314 1.045 RESID 53 (T): -3.485 -0.201 0.574 -1.572 0.146 -0.529 RESID 54 (G): -0.865 ----- 0.667 0.279 ----- 0.070 RESID 55 (Y): 0.819 1.000 1.118 -3.365 -0.987 0.008 RESID 56 (V): -0.435 -0.407 -2.232 0.267 1.992 -0.819 RESID 57 (K): -0.739 -0.250 -1.191 -1.454 1.697 0.351 RESID 58 (K): 0.709 0.108 -1.247 -0.307 -0.308 -0.816 RESID 59 (L): 0.383 0.007 -0.529 -0.764 0.069 -0.193 RESID 60 (Q): -1.684 -0.196 0.803 -0.696 0.497 0.023 RESID 61 (R): 0.897 0.131 0.394 2.023 1.122 0.571 RESID 62 (R): 4.330 -0.260 0.091 2.207 -0.140 1.218 RESID 63 (D): -1.485 -0.238 0.753 -0.412 -0.177 -0.501 RESID 64 (N): -4.239 -0.157 1.991 0.811 -0.334 -0.198 RESID 65 (T): 3.494 -0.068 -0.155 2.492 -0.543 0.868 RESID 66 (F): -6.220 0.738 -0.122 -0.429 2.853 0.061 RESID 67 (F): -2.707 0.044 0.236 -0.346 0.200 0.077 RESID 68 (Y): -3.821 0.271 -0.516 -0.625 1.640 0.146 RESID 69 (Y): -4.308 0.212 1.297 -0.499 1.568 -0.011 RESID 70 (N): 2.856 -0.004 -0.597 0.416 0.200 0.923 RESID 71 (K): -2.976 -2.142 -2.198 -0.407 0.092 -0.662 RESID 72 (E): -4.567 0.065 -0.999 -1.709 0.148 -0.984 RESID 73 (R): 0.681 -0.974 1.549 1.222 1.891 0.848 RESID 74 (E): 3.810 0.180 1.162 0.536 2.659 2.044 RESID 75 (C): 3.968 -1.032 -0.711 -0.230 -0.838 1.153 RESID 76 (E): 5.856 -0.292 -0.010 1.420 -0.751 0.057 RESID 77 (D): 0.104 0.013 1.892 0.442 -0.510 0.209 RESID 78 (K): -1.161 0.223 -2.692 -0.350 0.033 0.258 RESID 79 (E): -2.427 0.297 -0.992 -3.046 1.099 -0.509 RESID 80 (V): 1.034 -0.410 -1.343 0.609 0.762 -0.414 RESID 81 (H): -4.854 0.388 -1.379 -1.190 -0.836 0.599 RESID 82 (K): 1.326 -0.027 0.099 -0.894 0.218 -0.274 RESID 83 (V): 3.615 -0.120 0.472 1.344 -0.640 0.054 RESID 84 (K): 3.462 -0.436 -1.122 1.317 -0.851 0.640 RESID 85 (V): -1.958 -0.510 0.867 0.257 -1.318 -0.861 RESID 86 (Y): -2.184 -0.168 0.403 2.867 1.929 -0.773 RESID 87 (V): 2.702 0.077 0.185 1.626 0.137 -0.622 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 86 Average Difference: 0.517 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 90 Average Difference: 0.090 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 86 Average Difference: 0.005 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 89 Average Difference: -0.091 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 87 Average Difference: -0.191 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 86 Average Difference: -0.043 +/- 0.599 ppm