For BMRB entry 17598: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.940 -0.565 RESID 2 (L): CA 55.350 55.350 53.950 1.400 RESID 2 (L): CB 42.048 42.048 44.325 -2.277 RESID 3 (T): N 114.937 114.937 114.028 0.909 RESID 3 (T): HA 4.205 4.205 4.284 -0.079 RESID 3 (T): CA 62.493 62.493 61.846 0.647 RESID 3 (T): CB 69.391 69.391 69.775 -0.384 RESID 3 (T): H 8.316 8.316 8.117 0.199 RESID 4 (V): N 122.438 122.438 116.640 5.798 RESID 4 (V): HA 4.068 4.068 4.435 -0.367 RESID 4 (V): CA 62.493 62.493 61.505 0.987 RESID 4 (V): CB 32.358 32.358 31.860 0.498 RESID 4 (V): H 7.953 7.953 8.242 -0.289 RESID 5 (R): N 124.781 124.781 121.435 3.346 RESID 5 (R): HA 4.350 4.350 4.610 -0.260 RESID 5 (R): CA 55.842 55.842 55.759 0.083 RESID 5 (R): CB 30.643 30.643 30.806 -0.163 RESID 5 (R): H 8.319 8.319 7.761 0.558 RESID 6 (Q): N 121.656 121.656 119.855 1.801 RESID 6 (Q): CA 55.842 55.842 55.716 0.126 RESID 6 (Q): CB 29.189 29.189 30.935 -1.746 RESID 6 (Q): H 8.373 8.373 8.395 -0.022 RESID 7 (K): HA 3.809 3.809 4.720 -0.911 RESID 7 (K): CA 54.832 54.832 55.245 -0.412 RESID 7 (K): CB 30.063 30.063 33.213 -3.150 RESID 8 (G): CA 44.729 44.729 45.798 -1.069 RESID 8 (G): H 8.407 8.407 8.801 -0.394 RESID 9 (N): N 118.812 118.812 120.978 -2.166 RESID 9 (N): HA 4.716 4.716 4.747 -0.031 RESID 9 (N): CA 52.883 52.883 53.317 -0.434 RESID 9 (N): CB 38.892 38.892 40.241 -1.349 RESID 9 (N): H 8.337 8.337 8.445 -0.108 RESID 10 (K): N 122.131 122.131 119.595 2.536 RESID 10 (K): HA 4.332 4.332 3.987 0.345 RESID 10 (K): CA 55.970 55.970 56.777 -0.807 RESID 10 (K): CB 32.574 32.574 31.033 1.541 RESID 10 (K): H 8.253 8.253 8.342 -0.089 RESID 11 (V): N 123.026 123.026 116.615 6.411 RESID 11 (V): HA 4.136 4.136 4.101 0.035 RESID 11 (V): CA 62.005 62.005 62.274 -0.269 RESID 11 (V): CB 32.822 32.822 32.939 -0.117 RESID 11 (V): H 8.428 8.428 7.745 0.683 RESID 12 (I): N 127.174 127.174 119.435 7.739 RESID 12 (I): HA 4.104 4.104 4.621 -0.517 RESID 12 (I): CA 60.002 60.002 59.449 0.553 RESID 12 (I): CB 37.733 37.733 41.224 -3.491 RESID 12 (I): H 8.345 8.345 7.829 0.516 RESID 13 (K): N 122.906 122.906 122.366 0.540 RESID 13 (K): HA 3.817 3.817 4.210 -0.393 RESID 13 (K): CA 53.957 53.957 54.542 -0.585 RESID 13 (K): CB 32.517 32.517 32.626 -0.109 RESID 13 (K): H 7.662 7.662 8.337 -0.675 RESID 14 (P): HA 3.925 3.925 4.251 -0.326 RESID 14 (P): CA 62.537 62.537 62.818 -0.281 RESID 14 (P): CB 31.593 31.593 32.153 -0.559 RESID 15 (D): N 121.969 121.969 120.742 1.227 RESID 15 (D): HA 4.523 4.523 4.730 -0.207 RESID 15 (D): CA 52.974 52.974 52.992 -0.019 RESID 15 (D): CB 40.470 40.470 42.972 -2.502 RESID 15 (D): H 8.607 8.607 8.104 0.503 RESID 16 (E): N 126.813 126.813 119.762 7.051 RESID 16 (E): HA 4.192 4.192 4.386 -0.194 RESID 16 (E): CA 57.651 57.651 56.889 0.762 RESID 16 (E): CB 29.207 29.207 29.687 -0.480 RESID 16 (E): H 9.032 9.032 8.658 0.374 RESID 17 (T): N 110.875 110.875 111.928 -1.053 RESID 17 (T): HA 4.313 4.313 4.272 0.041 RESID 17 (T): CA 61.660 61.660 62.038 -0.378 RESID 17 (T): CB 69.392 69.392 69.359 0.033 RESID 17 (T): H 8.453 8.453 7.606 0.847 RESID 18 (R): N 124.313 124.313 121.422 2.891 RESID 18 (R): HA 4.107 4.107 4.220 -0.113 RESID 18 (R): CA 55.933 55.933 56.000 -0.067 RESID 18 (R): CB 31.021 31.021 29.827 1.194 RESID 18 (R): H 6.969 6.969 7.779 -0.810 RESID 19 (V): N 127.750 127.750 120.583 7.167 RESID 19 (V): HA 3.793 3.793 3.898 -0.105 RESID 19 (V): CA 62.530 62.530 63.337 -0.807 RESID 19 (V): CB 31.021 31.021 32.210 -1.189 RESID 19 (V): H 8.494 8.494 8.175 0.319 RESID 20 (K): N 129.005 129.005 129.772 -0.767 RESID 20 (K): HA 4.082 4.082 4.464 -0.382 RESID 20 (K): CA 56.797 56.797 55.324 1.473 RESID 20 (K): CB 33.025 33.025 32.014 1.011 RESID 20 (K): H 8.406 8.406 8.320 0.086 RESID 21 (Q): N 122.125 122.125 122.250 -0.125 RESID 21 (Q): HA 4.431 4.431 4.464 -0.033 RESID 21 (Q): CA 56.697 56.697 54.953 1.744 RESID 21 (Q): CB 29.207 29.207 30.228 -1.021 RESID 21 (Q): H 9.783 9.783 8.454 1.329 RESID 22 (F): N 126.785 126.785 123.038 3.747 RESID 22 (F): HA 4.292 4.292 4.382 -0.090 RESID 22 (F): CA 61.906 61.906 60.664 1.242 RESID 22 (F): CB 39.105 39.105 39.390 -0.285 RESID 22 (F): H 9.214 9.214 8.840 0.374 RESID 23 (L): N 115.846 115.846 118.471 -2.625 RESID 23 (L): HA 4.120 4.120 4.274 -0.154 RESID 23 (L): CA 56.358 56.358 56.246 0.112 RESID 23 (L): CB 40.097 40.097 40.282 -0.185 RESID 23 (L): H 9.173 9.173 8.232 0.941 RESID 24 (E): N 117.032 117.032 119.262 -2.230 RESID 24 (E): HA 4.811 4.811 4.422 0.389 RESID 24 (E): CA 56.655 56.655 58.148 -1.493 RESID 24 (E): CB 29.298 29.298 29.276 0.022 RESID 24 (E): H 7.789 7.789 8.567 -0.778 RESID 25 (G): N 105.050 105.050 106.039 -0.989 RESID 25 (G): CA 44.407 44.407 44.289 0.118 RESID 25 (G): H 7.640 7.640 7.329 0.311 RESID 26 (F): N 115.467 115.467 118.143 -2.676 RESID 26 (F): HA 4.504 4.504 4.706 -0.202 RESID 26 (F): CA 55.527 55.527 55.692 -0.165 RESID 26 (F): CB 43.117 43.117 41.788 1.329 RESID 26 (F): H 6.508 6.508 7.391 -0.883 RESID 27 (N): N 118.006 118.006 118.680 -0.674 RESID 27 (N): HA 4.488 4.488 4.495 -0.007 RESID 27 (N): CA 53.029 53.029 55.087 -2.058 RESID 27 (N): CB 37.718 37.718 39.026 -1.308 RESID 27 (N): H 8.788 8.788 8.651 0.137 RESID 28 (I): N 129.126 129.126 120.431 8.695 RESID 28 (I): HA 3.688 3.688 3.996 -0.308 RESID 28 (I): CA 63.907 63.907 62.165 1.742 RESID 28 (I): CB 39.043 39.043 38.517 0.525 RESID 28 (I): H 9.557 9.557 8.758 0.799 RESID 29 (E): N 120.068 120.068 117.188 2.880 RESID 29 (E): HA 4.229 4.229 4.158 0.071 RESID 29 (E): CA 58.347 58.347 58.178 0.168 RESID 29 (E): CB 28.129 28.129 28.545 -0.416 RESID 29 (E): H 9.064 9.064 8.338 0.726 RESID 30 (T): N 109.404 109.404 113.606 -4.202 RESID 30 (T): HA 4.303 4.303 4.111 0.192 RESID 30 (T): CA 62.079 62.079 63.123 -1.044 RESID 30 (T): CB 69.583 69.583 68.618 0.965 RESID 30 (T): H 7.789 7.789 7.818 -0.029 RESID 31 (F): N 120.250 120.250 118.286 1.964 RESID 31 (F): HA 5.426 5.426 4.885 0.541 RESID 31 (F): CA 55.456 55.456 55.892 -0.436 RESID 31 (F): CB 39.993 39.993 39.814 0.179 RESID 31 (F): H 7.236 7.236 7.014 0.222 RESID 32 (E): N 118.531 118.531 120.873 -2.342 RESID 32 (E): HA 4.787 4.787 4.725 0.062 RESID 32 (E): CA 53.929 53.929 55.279 -1.350 RESID 32 (E): CB 33.693 33.693 33.044 0.649 RESID 32 (E): H 8.644 8.644 8.579 0.065 RESID 33 (M): N 127.438 127.438 127.255 0.183 RESID 33 (M): HA 4.643 4.643 4.182 0.461 RESID 33 (M): CA 56.411 56.411 57.425 -1.014 RESID 33 (M): CB 32.050 32.050 32.780 -0.730 RESID 33 (M): H 9.679 9.679 9.197 0.482 RESID 34 (V): N 119.176 119.176 127.778 -8.602 RESID 34 (V): HA 4.774 4.774 4.298 0.476 RESID 34 (V): CA 60.996 60.996 63.533 -2.538 RESID 34 (V): CB 32.849 32.849 32.817 0.032 RESID 34 (V): H 8.897 8.897 8.843 0.054 RESID 35 (G): N 108.249 108.249 105.154 3.095 RESID 35 (G): CA 45.184 45.184 44.897 0.287 RESID 35 (G): H 7.589 7.589 7.891 -0.302 RESID 36 (T): N 110.562 110.562 113.391 -2.829 RESID 36 (T): HA 5.088 5.088 4.728 0.360 RESID 36 (T): CA 60.060 60.060 61.028 -0.967 RESID 36 (T): CB 72.335 72.335 71.340 0.995 RESID 36 (T): H 8.300 8.300 8.084 0.216 RESID 37 (L): N 122.334 122.334 125.835 -3.501 RESID 37 (L): HA 4.705 4.705 4.883 -0.178 RESID 37 (L): CA 54.521 54.521 53.331 1.190 RESID 37 (L): CB 46.315 46.315 44.541 1.774 RESID 37 (L): H 8.886 8.886 8.810 0.076 RESID 38 (S): N 119.156 119.156 119.469 -0.313 RESID 38 (S): HA 5.489 5.489 5.356 0.133 RESID 38 (S): CA 56.819 56.819 57.331 -0.512 RESID 38 (S): CB 64.655 64.655 64.498 0.157 RESID 38 (S): H 8.694 8.694 8.513 0.181 RESID 39 (N): N 124.156 124.156 122.707 1.449 RESID 39 (N): CA 51.804 51.804 53.263 -1.459 RESID 39 (N): CB 38.863 38.863 39.640 -0.777 RESID 39 (N): H 9.068 9.068 8.899 0.169 RESID 40 (A): HA 4.167 4.167 4.115 0.052 RESID 40 (A): CA 54.726 54.726 54.617 0.109 RESID 40 (A): CB 18.211 18.211 18.360 -0.149 RESID 41 (Q): N 114.937 114.937 116.797 -1.860 RESID 41 (Q): HA 4.350 4.350 4.200 0.150 RESID 41 (Q): CA 56.695 56.695 56.742 -0.047 RESID 41 (Q): CB 28.988 28.988 29.686 -0.698 RESID 41 (Q): H 8.399 8.399 8.226 0.173 RESID 42 (G): N 108.502 108.502 105.806 2.696 RESID 42 (G): CA 44.571 44.571 44.503 0.068 RESID 42 (G): H 7.892 7.892 7.547 0.345 RESID 43 (T): N 116.344 116.344 117.051 -0.707 RESID 43 (T): HA 3.749 3.749 5.231 -1.482 RESID 43 (T): CA 69.834 69.834 61.825 8.009 RESID 43 (T): CB 70.316 70.316 69.591 0.725 RESID 43 (T): H 7.762 7.762 7.815 -0.053 RESID 44 (F): N 123.688 123.688 125.399 -1.711 RESID 44 (F): HA 5.106 5.106 4.745 0.361 RESID 44 (F): CA 55.547 55.547 56.033 -0.486 RESID 44 (F): CB 41.905 41.905 42.322 -0.417 RESID 44 (F): H 9.283 9.283 9.002 0.281 RESID 45 (A): N 122.438 122.438 122.315 0.123 RESID 45 (A): HA 4.951 4.951 4.929 0.022 RESID 45 (A): CA 50.110 50.110 50.600 -0.490 RESID 45 (A): CB 21.637 21.637 21.774 -0.137 RESID 45 (A): H 9.579 9.579 9.223 0.356 RESID 46 (L): N 121.500 121.500 124.707 -3.207 RESID 46 (L): HA 5.143 5.143 5.294 -0.151 RESID 46 (L): CA 52.982 52.982 53.803 -0.821 RESID 46 (L): CB 42.418 42.418 43.122 -0.704 RESID 46 (L): H 8.472 8.472 8.935 -0.463 RESID 47 (V): N 122.125 122.125 123.391 -1.266 RESID 47 (V): HA 4.915 4.915 4.601 0.314 RESID 47 (V): CA 59.423 59.423 59.594 -0.171 RESID 47 (V): CB 34.828 34.828 36.518 -1.690 RESID 47 (V): H 9.175 9.175 8.970 0.205 RESID 48 (K): N 129.000 129.000 124.275 4.725 RESID 48 (K): HA 5.198 5.198 4.915 0.283 RESID 48 (K): CA 54.726 54.726 54.013 0.713 RESID 48 (K): CB 35.033 35.033 35.861 -0.828 RESID 48 (K): H 9.675 9.675 8.208 1.467 RESID 49 (G): N 113.844 113.844 110.478 3.366 RESID 49 (G): CA 44.876 44.876 45.709 -0.833 RESID 49 (G): H 8.792 8.792 8.643 0.149 RESID 50 (A): N 123.844 123.844 121.894 1.950 RESID 50 (A): HA 3.452 3.452 3.416 0.036 RESID 50 (A): CA 52.982 52.982 52.821 0.161 RESID 50 (A): CB 16.950 16.950 17.026 -0.076 RESID 50 (A): H 8.963 8.963 8.766 0.197 RESID 51 (G): N 105.406 105.406 103.346 2.060 RESID 51 (G): CA 45.544 45.544 45.260 0.284 RESID 51 (G): H 8.582 8.582 8.289 0.293 RESID 52 (G): N 108.644 108.644 106.756 1.888 RESID 52 (G): CA 45.149 45.149 44.752 0.397 RESID 52 (G): H 7.692 7.692 7.853 -0.161 RESID 53 (V): N 121.656 121.656 116.318 5.338 RESID 53 (V): HA 4.587 4.587 4.683 -0.096 RESID 53 (V): CA 61.745 61.745 59.664 2.080 RESID 53 (V): CB 32.967 32.967 33.977 -1.010 RESID 53 (V): H 7.928 7.928 8.393 -0.465 RESID 54 (H): N 128.219 128.219 124.354 3.865 RESID 54 (H): HA 4.623 4.623 5.032 -0.409 RESID 54 (H): CA 54.866 54.866 54.244 0.622 RESID 54 (H): CB 34.303 34.303 33.361 0.942 RESID 54 (H): H 9.188 9.188 8.888 0.300 RESID 55 (R): N 122.125 122.125 122.655 -0.530 RESID 55 (R): HA 5.027 5.027 5.426 -0.399 RESID 55 (R): CA 55.284 55.284 54.862 0.422 RESID 55 (R): CB 30.757 30.757 32.768 -2.011 RESID 55 (R): H 8.816 8.816 8.723 0.093 RESID 56 (V): N 124.229 124.229 119.060 5.169 RESID 56 (V): HA 4.708 4.708 4.794 -0.086 RESID 56 (V): CA 60.682 60.682 60.364 0.318 RESID 56 (V): CB 35.467 35.467 36.260 -0.793 RESID 56 (V): H 9.444 9.444 8.904 0.540 RESID 57 (R): N 124.554 124.554 120.040 4.514 RESID 57 (R): HA 4.823 4.823 4.763 0.060 RESID 57 (R): CA 53.324 53.324 53.421 -0.097 RESID 57 (R): CB 33.985 33.985 32.421 1.564 RESID 57 (R): H 9.124 9.124 8.806 0.318 RESID 58 (V): N 120.250 120.250 119.946 0.304 RESID 58 (V): HA 3.355 3.355 3.565 -0.210 RESID 58 (V): CA 65.446 65.446 64.740 0.706 RESID 58 (V): CB 30.932 30.932 30.183 0.749 RESID 58 (V): H 8.327 8.327 8.403 -0.076 RESID 59 (G): N 117.437 117.437 116.358 1.079 RESID 59 (G): CA 44.575 44.575 44.577 -0.001 RESID 59 (G): H 9.097 9.097 8.579 0.518 RESID 60 (D): N 121.031 121.031 122.269 -1.238 RESID 60 (D): HA 4.951 4.951 4.652 0.298 RESID 60 (D): CA 54.342 54.342 55.291 -0.949 RESID 60 (D): CB 41.758 41.758 42.242 -0.484 RESID 60 (D): H 7.800 7.800 8.088 -0.288 RESID 61 (Y): N 115.406 115.406 115.710 -0.304 RESID 61 (Y): HA 5.590 5.590 5.442 0.148 RESID 61 (Y): CA 56.792 56.792 56.461 0.331 RESID 61 (Y): CB 42.570 42.570 42.000 0.570 RESID 61 (Y): H 7.834 7.834 8.368 -0.534 RESID 62 (L): N 117.750 117.750 116.170 1.580 RESID 62 (L): HA 4.301 4.301 5.059 -0.758 RESID 62 (L): CA 53.997 53.997 54.281 -0.283 RESID 62 (L): CB 46.770 46.770 45.851 0.919 RESID 62 (L): H 9.362 9.362 8.791 0.571 RESID 63 (G): N 107.303 107.303 107.558 -0.255 RESID 63 (G): CA 44.288 44.288 44.986 -0.698 RESID 63 (G): H 7.945 7.945 8.055 -0.110 RESID 64 (R): N 113.687 113.687 121.035 -7.348 RESID 64 (R): HA 4.441 4.441 4.227 0.214 RESID 64 (R): CA 57.269 57.269 58.042 -0.773 RESID 64 (R): CB 30.746 30.746 30.323 0.423 RESID 64 (R): H 8.424 8.424 8.503 -0.079 RESID 65 (N): N 121.626 121.626 116.051 5.575 RESID 65 (N): HA 5.499 5.499 4.718 0.781 RESID 65 (N): CA 53.356 53.356 52.673 0.682 RESID 65 (N): CB 39.516 39.516 38.168 1.348 RESID 65 (N): H 9.529 9.529 7.898 1.631 RESID 66 (D): N 116.656 116.656 119.327 -2.671 RESID 66 (D): HA 3.899 3.899 4.329 -0.430 RESID 66 (D): CA 54.788 54.788 54.963 -0.175 RESID 66 (D): CB 39.420 39.420 39.727 -0.307 RESID 66 (D): H 9.397 9.397 7.907 1.490 RESID 67 (G): N 100.587 100.587 105.581 -4.994 RESID 67 (G): CA 48.011 48.011 45.327 2.684 RESID 67 (G): H 7.424 7.424 8.158 -0.734 RESID 68 (K): N 130.952 130.952 127.308 3.644 RESID 68 (K): HA 3.848 3.848 4.678 -0.830 RESID 68 (K): CA 54.979 54.979 55.582 -0.603 RESID 68 (K): CB 34.457 34.457 34.484 -0.027 RESID 68 (K): H 8.121 8.121 8.877 -0.755 RESID 69 (V): N 126.813 126.813 125.666 1.147 RESID 69 (V): HA 4.112 4.112 3.979 0.133 RESID 69 (V): CA 63.283 63.283 62.940 0.343 RESID 69 (V): CB 30.734 30.734 30.480 0.254 RESID 69 (V): H 9.113 9.113 8.519 0.594 RESID 70 (V): N 122.594 122.594 124.000 -1.406 RESID 70 (V): HA 4.605 4.605 4.566 0.039 RESID 70 (V): CA 60.897 60.897 61.868 -0.971 RESID 70 (V): CB 32.643 32.643 33.669 -1.026 RESID 70 (V): H 8.968 8.968 8.684 0.284 RESID 71 (G): N 110.562 110.562 109.530 1.032 RESID 71 (G): CA 46.199 46.199 44.373 1.826 RESID 71 (G): H 7.638 7.638 8.120 -0.482 RESID 72 (I): N 123.063 123.063 122.388 0.675 RESID 72 (I): HA 4.459 4.459 4.315 0.144 RESID 72 (I): CA 61.374 61.374 60.755 0.619 RESID 72 (I): CB 42.381 42.381 39.802 2.579 RESID 72 (I): H 8.404 8.404 8.409 -0.005 RESID 73 (S): N 123.531 123.531 123.234 0.297 RESID 73 (S): HA 4.723 4.723 4.857 -0.134 RESID 73 (S): CA 56.220 56.220 56.618 -0.398 RESID 73 (S): CB 65.450 65.450 64.401 1.049 RESID 73 (S): H 8.801 8.801 8.858 -0.057 RESID 74 (E): N 116.656 116.656 117.493 -0.837 RESID 74 (E): HA 4.304 4.304 4.383 -0.079 RESID 74 (E): CA 55.730 55.730 56.894 -1.164 RESID 74 (E): CB 29.102 29.102 30.310 -1.208 RESID 74 (E): H 8.537 8.537 8.477 0.060 RESID 75 (G): N 102.989 102.989 106.233 -3.244 RESID 75 (G): CA 45.018 45.018 44.968 0.050 RESID 75 (G): H 8.124 8.124 8.008 0.116 RESID 76 (K): N 120.094 120.094 118.138 1.956 RESID 76 (K): HA 5.261 5.261 4.927 0.334 RESID 76 (K): CA 56.601 56.601 55.801 0.800 RESID 76 (K): CB 35.411 35.411 34.219 1.192 RESID 76 (K): H 7.546 7.546 7.621 -0.075 RESID 77 (I): N 121.344 121.344 122.642 -1.298 RESID 77 (I): HA 4.550 4.550 4.575 -0.025 RESID 77 (I): CA 59.847 59.847 60.366 -0.519 RESID 77 (I): CB 41.616 41.616 41.320 0.296 RESID 77 (I): H 8.776 8.776 8.698 0.078 RESID 78 (D): N 126.813 126.813 129.286 -2.473 RESID 78 (D): HA 5.201 5.201 5.136 0.065 RESID 78 (D): CA 54.120 54.120 54.345 -0.225 RESID 78 (D): CB 42.952 42.952 41.556 1.396 RESID 78 (D): H 8.964 8.964 8.351 0.613 RESID 79 (V): N 124.156 124.156 116.765 7.391 RESID 79 (V): HA 5.179 5.179 5.183 -0.004 RESID 79 (V): CA 59.274 59.274 59.616 -0.342 RESID 79 (V): CB 36.079 36.079 36.206 -0.127 RESID 79 (V): H 9.060 9.060 9.061 -0.001 RESID 80 (I): N 126.656 126.656 124.053 2.603 RESID 80 (I): HA 4.495 4.495 4.611 -0.116 RESID 80 (I): CA 61.183 61.183 58.883 2.300 RESID 80 (I): CB 39.287 39.287 37.726 1.561 RESID 80 (I): H 8.812 8.812 8.904 -0.092 RESID 81 (E): N 126.656 126.656 128.095 -1.439 RESID 81 (E): HA 4.622 4.622 4.926 -0.304 RESID 81 (E): CA 55.074 55.074 54.801 0.273 RESID 81 (E): CB 32.643 32.643 33.044 -0.401 RESID 81 (E): H 8.283 8.283 8.664 -0.381 RESID 82 (I): N 120.094 120.094 121.860 -1.766 RESID 82 (I): HA 5.033 5.033 4.811 0.222 RESID 82 (I): CA 60.228 60.228 59.198 1.030 RESID 82 (I): CB 39.038 39.038 37.487 1.551 RESID 82 (I): H 8.252 8.252 8.572 -0.320 RESID 83 (V): N 120.094 120.094 120.916 -0.822 RESID 83 (V): HA 5.222 5.222 5.150 0.072 RESID 83 (V): CA 57.223 57.223 57.836 -0.613 RESID 83 (V): CB 33.593 33.593 34.565 -0.972 RESID 83 (V): H 9.201 9.201 9.000 0.201 RESID 84 (P): HA 4.375 4.375 4.259 0.116 RESID 84 (P): CA 62.042 62.042 62.670 -0.628 RESID 84 (P): CB 31.857 31.857 32.209 -0.351 RESID 85 (D): N 120.250 120.250 120.359 -0.109 RESID 85 (D): HA 4.505 4.505 4.546 -0.041 RESID 85 (D): CA 52.497 52.497 53.670 -1.173 RESID 85 (D): CB 41.234 41.234 41.821 -0.587 RESID 85 (D): H 8.083 8.083 8.452 -0.369 RESID 86 (G): N 109.156 109.156 107.110 2.046 RESID 86 (G): CA 45.052 45.052 45.321 -0.269 RESID 86 (G): H 8.160 8.160 8.398 -0.238 RESID 87 (E): N 120.719 120.719 120.061 0.658 RESID 87 (E): HA 4.441 4.441 4.505 -0.064 RESID 87 (E): CA 54.979 54.979 56.167 -1.188 RESID 87 (E): CB 30.162 30.162 30.944 -0.782 RESID 87 (E): H 8.663 8.663 8.461 0.202 RESID 88 (G): N 109.312 109.312 107.569 1.743 RESID 88 (G): CA 44.765 44.765 44.669 0.096 RESID 88 (G): H 8.417 8.417 7.971 0.446 RESID 89 (N): N 119.625 119.625 118.075 1.550 RESID 89 (N): HA 4.997 4.997 4.744 0.253 RESID 89 (N): CA 50.970 50.970 52.873 -1.903 RESID 89 (N): CB 40.088 40.088 39.388 0.700 RESID 89 (N): H 8.331 8.331 7.967 0.364 RESID 90 (W): N 121.188 121.188 118.451 2.737 RESID 90 (W): HA 5.161 5.161 5.272 -0.111 RESID 90 (W): CA 56.770 56.770 56.694 0.076 RESID 90 (W): CB 32.261 32.261 31.932 0.329 RESID 90 (W): H 8.538 8.538 8.202 0.336 RESID 91 (L): N 121.031 121.031 118.249 2.782 RESID 91 (L): HA 4.815 4.815 4.853 -0.038 RESID 91 (L): CA 53.356 53.356 52.973 0.383 RESID 91 (L): CB 45.243 45.243 46.634 -1.391 RESID 91 (L): H 9.518 9.518 9.123 0.395 RESID 92 (E): N 119.156 119.156 120.219 -1.063 RESID 92 (E): HA 5.052 5.052 4.529 0.523 RESID 92 (E): CA 55.360 55.360 56.772 -1.412 RESID 92 (E): CB 31.402 31.402 30.687 0.715 RESID 92 (E): H 8.490 8.490 8.658 -0.168 RESID 93 (R): N 124.938 124.938 123.030 1.908 RESID 93 (R): HA 5.064 5.064 4.791 0.273 RESID 93 (R): CA 52.694 52.694 52.264 0.430 RESID 93 (R): CB 34.161 34.161 31.495 2.666 RESID 93 (R): H 9.283 9.283 8.670 0.613 RESID 94 (P): HA 5.243 5.243 4.709 0.534 RESID 94 (P): CA 62.253 62.253 63.011 -0.758 RESID 94 (P): CB 32.574 32.574 31.576 0.999 RESID 95 (R): N 120.416 120.416 126.174 -5.758 RESID 95 (R): HA 4.696 4.696 4.713 -0.017 RESID 95 (R): CA 54.623 54.623 54.880 -0.257 RESID 95 (R): CB 33.392 33.392 34.276 -0.884 RESID 95 (R): H 9.115 9.115 8.817 0.298 RESID 96 (S): N 115.719 115.719 118.503 -2.784 RESID 96 (S): HA 5.781 5.781 5.294 0.487 RESID 96 (S): CA 56.824 56.824 56.583 0.241 RESID 96 (S): CB 65.906 65.906 64.300 1.606 RESID 96 (S): H 8.676 8.676 8.597 0.079 RESID 97 (L): N 126.188 126.188 127.607 -1.419 RESID 97 (L): HA 4.873 4.873 4.671 0.202 RESID 97 (L): CA 55.034 55.034 53.764 1.270 RESID 97 (L): CB 42.931 42.931 41.255 1.676 RESID 97 (L): H 9.030 9.030 9.085 -0.055 RESID 98 (T): N 113.687 113.687 115.590 -1.903 RESID 98 (T): HA 4.869 4.869 4.501 0.368 RESID 98 (T): CA 60.265 60.265 60.527 -0.262 RESID 98 (T): CB 70.650 70.650 70.042 0.608 RESID 98 (T): H 8.410 8.410 8.279 0.131 RESID 99 (L): N 126.344 126.344 123.522 2.822 RESID 99 (L): HA 4.085 4.085 4.197 -0.112 RESID 99 (L): CA 55.771 55.771 56.143 -0.372 RESID 99 (L): CB 43.053 43.053 42.951 0.102 RESID 99 (L): H 7.806 7.806 7.878 -0.072 RESID 100 (K): N 128.063 128.063 126.546 1.517 RESID 100 (K): HA 4.395 4.395 4.131 0.264 RESID 100 (K): CA 55.915 55.915 56.766 -0.850 RESID 100 (K): CB 33.060 33.060 32.907 0.153 RESID 100 (K): H 8.816 8.816 8.662 0.154 RESID 101 (E): N 123.531 123.531 120.519 3.012 RESID 101 (E): HA 3.989 3.989 4.432 -0.443 RESID 101 (E): CA 55.970 55.970 55.129 0.841 RESID 101 (E): CB 30.589 30.589 30.354 0.235 RESID 101 (E): H 8.323 8.323 8.562 -0.239 RESID 102 (R): N 122.965 122.965 121.189 1.776 RESID 102 (R): HA 4.367 4.367 4.398 -0.031 RESID 102 (R): CA 55.774 55.774 57.327 -1.553 RESID 102 (R): CB 30.559 30.559 29.886 0.673 RESID 102 (R): H 8.414 8.414 8.885 -0.471 RESID 103 (S): N 117.435 117.435 118.372 -0.937 RESID 103 (S): HA 4.431 4.431 5.072 -0.641 RESID 103 (S): CA 58.079 58.079 57.015 1.064 RESID 103 (S): CB 63.554 63.554 64.934 -1.380 RESID 103 (S): H 8.423 8.423 8.668 -0.245 RESID 104 (L): N 124.423 124.423 117.982 6.441 RESID 104 (L): HA 4.324 4.324 5.051 -0.727 RESID 104 (L): CA 55.124 55.124 54.144 0.980 RESID 104 (L): CB 41.989 41.989 44.355 -2.366 RESID 104 (L): H 8.369 8.369 8.992 -0.623 RESID 105 (E): N 120.875 120.875 119.883 0.992 RESID 105 (E): HA 4.014 4.014 4.620 -0.606 RESID 105 (E): CA 57.945 57.945 55.268 2.677 RESID 105 (E): CB 29.846 29.846 31.271 -1.425 RESID 105 (E): H 8.249 8.249 8.804 -0.555 RESID 106 (H): N 120.719 120.719 119.451 1.268 RESID 106 (H): CA 56.608 56.608 56.148 0.460 RESID 106 (H): CB 32.448 32.448 30.518 1.930 RESID 106 (H): H 8.274 8.274 8.291 -0.017 RESID 107 (H): HA 4.586 4.586 4.835 -0.249 RESID 107 (H): CA 55.804 55.804 55.559 0.245 RESID 107 (H): CB 30.424 30.424 31.174 -0.750 RESID 108 (H): N 125.843 125.843 119.586 6.257 RESID 108 (H): CA 57.105 57.105 55.490 1.615 RESID 108 (H): CB 30.424 30.424 30.870 -0.446 RESID 108 (H): H 7.941 7.941 8.027 -0.086 N HA C CA CB H RESID 3 (T): 0.909 -0.079 ----- 0.647 -0.384 0.199 RESID 4 (V): 5.798 -0.367 ----- 0.987 0.498 -0.289 RESID 5 (R): 3.346 -0.260 ----- 0.083 -0.163 0.558 RESID 6 (Q): 1.801 ----- ----- 0.126 -1.746 -0.022 RESID 7 (K): ----- -0.911 ----- -0.412 -3.150 ----- RESID 8 (G): ----- ----- ----- -1.069 ----- -0.394 RESID 9 (N): -2.166 -0.031 ----- -0.434 -1.349 -0.108 RESID 10 (K): 2.536 0.345 ----- -0.807 1.541 -0.089 RESID 11 (V): 6.411 0.035 ----- -0.269 -0.117 0.683 RESID 12 (I): 7.739 -0.517 ----- 0.553 -3.491 0.516 RESID 13 (K): 0.540 -0.393 ----- -0.585 -0.109 -0.675 RESID 14 (P): ----- -0.326 ----- -0.281 -0.559 ----- RESID 15 (D): 1.227 -0.207 ----- -0.019 -2.502 0.503 RESID 16 (E): 7.051 -0.194 ----- 0.762 -0.480 0.374 RESID 17 (T): -1.053 0.041 ----- -0.378 0.033 0.847 RESID 18 (R): 2.891 -0.113 ----- -0.067 1.194 -0.810 RESID 19 (V): 7.167 -0.105 ----- -0.807 -1.189 0.319 RESID 20 (K): -0.767 -0.382 ----- 1.473 1.011 0.086 RESID 21 (Q): -0.125 -0.033 ----- 1.744 -1.021 1.329 RESID 22 (F): 3.747 -0.090 ----- 1.242 -0.285 0.374 RESID 23 (L): -2.625 -0.154 ----- 0.112 -0.185 0.941 RESID 24 (E): -2.230 0.389 ----- -1.493 0.022 -0.778 RESID 25 (G): -0.989 ----- ----- 0.118 ----- 0.311 RESID 26 (F): -2.676 -0.202 ----- -0.165 1.329 -0.883 RESID 27 (N): -0.674 -0.007 ----- -2.058 -1.308 0.137 RESID 28 (I): 8.695 -0.308 ----- 1.742 0.525 0.799 RESID 29 (E): 2.880 0.071 ----- 0.168 -0.416 0.726 RESID 30 (T): -4.202 0.192 ----- -1.044 0.965 -0.029 RESID 31 (F): 1.964 0.541 ----- -0.436 0.179 0.222 RESID 32 (E): -2.342 0.062 ----- -1.350 0.649 0.065 RESID 33 (M): 0.183 0.461 ----- -1.014 -0.730 0.482 RESID 34 (V): -8.602 0.476 ----- -2.538 0.032 0.054 RESID 35 (G): 3.095 ----- ----- 0.287 ----- -0.302 RESID 36 (T): -2.829 0.360 ----- -0.967 0.995 0.216 RESID 37 (L): -3.501 -0.178 ----- 1.190 1.774 0.076 RESID 38 (S): -0.313 0.133 ----- -0.512 0.157 0.181 RESID 39 (N): 1.449 ----- ----- -1.459 -0.777 0.169 RESID 40 (A): ----- 0.052 ----- 0.109 -0.149 ----- RESID 41 (Q): -1.860 0.150 ----- -0.047 -0.698 0.173 RESID 42 (G): 2.696 ----- ----- 0.068 ----- 0.345 RESID 43 (T): -0.707 -1.482 ----- 8.009 0.725 -0.053 RESID 44 (F): -1.711 0.361 ----- -0.486 -0.417 0.281 RESID 45 (A): 0.123 0.022 ----- -0.490 -0.137 0.356 RESID 46 (L): -3.207 -0.151 ----- -0.821 -0.704 -0.463 RESID 47 (V): -1.266 0.314 ----- -0.171 -1.690 0.205 RESID 48 (K): 4.725 0.283 ----- 0.713 -0.828 1.467 RESID 49 (G): 3.366 ----- ----- -0.833 ----- 0.149 RESID 50 (A): 1.950 0.036 ----- 0.161 -0.076 0.197 RESID 51 (G): 2.060 ----- ----- 0.284 ----- 0.293 RESID 52 (G): 1.888 ----- ----- 0.397 ----- -0.161 RESID 53 (V): 5.338 -0.096 ----- 2.080 -1.010 -0.465 RESID 54 (H): 3.865 -0.409 ----- 0.622 0.942 0.300 RESID 55 (R): -0.530 -0.399 ----- 0.422 -2.011 0.093 RESID 56 (V): 5.169 -0.086 ----- 0.318 -0.793 0.540 RESID 57 (R): 4.514 0.060 ----- -0.097 1.564 0.318 RESID 58 (V): 0.304 -0.210 ----- 0.706 0.749 -0.076 RESID 59 (G): 1.079 ----- ----- -0.001 ----- 0.518 RESID 60 (D): -1.238 0.298 ----- -0.949 -0.484 -0.288 RESID 61 (Y): -0.304 0.148 ----- 0.331 0.570 -0.534 RESID 62 (L): 1.580 -0.758 ----- -0.283 0.919 0.571 RESID 63 (G): -0.255 ----- ----- -0.698 ----- -0.110 RESID 64 (R): -7.348 0.214 ----- -0.773 0.423 -0.079 RESID 65 (N): 5.575 0.781 ----- 0.682 1.348 1.631 RESID 66 (D): -2.671 -0.430 ----- -0.175 -0.307 1.490 RESID 67 (G): -4.994 ----- ----- 2.684 ----- -0.734 RESID 68 (K): 3.644 -0.830 ----- -0.603 -0.027 -0.755 RESID 69 (V): 1.147 0.133 ----- 0.343 0.254 0.594 RESID 70 (V): -1.406 0.039 ----- -0.971 -1.026 0.284 RESID 71 (G): 1.032 ----- ----- 1.826 ----- -0.482 RESID 72 (I): 0.675 0.144 ----- 0.619 2.579 -0.005 RESID 73 (S): 0.297 -0.134 ----- -0.398 1.049 -0.057 RESID 74 (E): -0.837 -0.079 ----- -1.164 -1.208 0.060 RESID 75 (G): -3.244 ----- ----- 0.050 ----- 0.116 RESID 76 (K): 1.956 0.334 ----- 0.800 1.192 -0.075 RESID 77 (I): -1.298 -0.025 ----- -0.519 0.296 0.078 RESID 78 (D): -2.473 0.065 ----- -0.225 1.396 0.613 RESID 79 (V): 7.391 -0.004 ----- -0.342 -0.127 -0.001 RESID 80 (I): 2.603 -0.116 ----- 2.300 1.561 -0.092 RESID 81 (E): -1.439 -0.304 ----- 0.273 -0.401 -0.381 RESID 82 (I): -1.766 0.222 ----- 1.030 1.551 -0.320 RESID 83 (V): -0.822 0.072 ----- -0.613 -0.972 0.201 RESID 84 (P): ----- 0.116 ----- -0.628 -0.351 ----- RESID 85 (D): -0.109 -0.041 ----- -1.173 -0.587 -0.369 RESID 86 (G): 2.046 ----- ----- -0.269 ----- -0.238 RESID 87 (E): 0.658 -0.064 ----- -1.188 -0.782 0.202 RESID 88 (G): 1.743 ----- ----- 0.096 ----- 0.446 RESID 89 (N): 1.550 0.253 ----- -1.903 0.700 0.364 RESID 90 (W): 2.737 -0.111 ----- 0.076 0.329 0.336 RESID 91 (L): 2.782 -0.038 ----- 0.383 -1.391 0.395 RESID 92 (E): -1.063 0.523 ----- -1.412 0.715 -0.168 RESID 93 (R): 1.908 0.273 ----- 0.430 2.666 0.613 RESID 94 (P): ----- 0.534 ----- -0.758 0.999 ----- RESID 95 (R): -5.758 -0.017 ----- -0.257 -0.884 0.298 RESID 96 (S): -2.784 0.487 ----- 0.241 1.606 0.079 RESID 97 (L): -1.419 0.202 ----- 1.270 1.676 -0.055 RESID 98 (T): -1.903 0.368 ----- -0.262 0.608 0.131 RESID 99 (L): 2.822 -0.112 ----- -0.372 0.102 -0.072 RESID 100 (K): 1.517 0.264 ----- -0.850 0.153 0.154 RESID 101 (E): 3.012 -0.443 ----- 0.841 0.235 -0.239 RESID 102 (R): 1.776 -0.031 ----- -1.553 0.673 -0.471 RESID 103 (S): -0.937 -0.641 ----- 1.064 -1.380 -0.245 RESID 104 (L): 6.441 -0.727 ----- 0.980 -2.366 -0.623 RESID 105 (E): 0.992 -0.606 ----- 2.677 -1.425 -0.555 RESID 106 (H): 1.268 ----- ----- 0.460 1.930 -0.017 RESID 107 (H): ----- -0.249 ----- 0.245 -0.750 ----- RESID 108 (H): 6.257 ----- ----- 1.615 -0.446 -0.086 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 99 Average Difference: -0.823 +/- 3.249 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 117 Average Difference: 0.013 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 107 Average Difference: -0.078 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 93 Average Difference: 0.056 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 100 Average Difference: -0.114 +/- 0.479 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.573 -0.198 RESID 2 (L): CA 55.350 55.350 54.601 0.749 RESID 2 (L): CB 42.048 42.048 42.197 -0.149 RESID 3 (T): N 114.937 114.937 118.825 -3.888 RESID 3 (T): HA 4.205 4.205 4.552 -0.347 RESID 3 (T): CA 62.493 62.493 61.656 0.837 RESID 3 (T): CB 69.391 69.391 70.690 -1.299 RESID 3 (T): H 8.316 8.316 8.272 0.044 RESID 4 (V): N 122.438 122.438 124.380 -1.942 RESID 4 (V): HA 4.068 4.068 4.009 0.059 RESID 4 (V): CA 62.493 62.493 63.174 -0.681 RESID 4 (V): CB 32.358 32.358 32.603 -0.245 RESID 4 (V): H 7.953 7.953 8.315 -0.362 RESID 5 (R): N 124.781 124.781 127.178 -2.397 RESID 5 (R): HA 4.350 4.350 4.393 -0.043 RESID 5 (R): CA 55.842 55.842 56.124 -0.282 RESID 5 (R): CB 30.643 30.643 31.592 -0.949 RESID 5 (R): H 8.319 8.319 8.450 -0.131 RESID 6 (Q): N 121.656 121.656 119.449 2.207 RESID 6 (Q): CA 55.842 55.842 56.360 -0.518 RESID 6 (Q): CB 29.189 29.189 27.649 1.540 RESID 6 (Q): H 8.373 8.373 8.376 -0.003 RESID 7 (K): HA 3.809 3.809 4.266 -0.457 RESID 7 (K): CA 54.832 54.832 56.897 -2.065 RESID 7 (K): CB 30.063 30.063 32.725 -2.662 RESID 8 (G): CA 44.729 44.729 44.565 0.164 RESID 8 (G): H 8.407 8.407 8.389 0.018 RESID 9 (N): N 118.812 118.812 118.867 -0.055 RESID 9 (N): HA 4.716 4.716 4.635 0.081 RESID 9 (N): CA 52.883 52.883 53.833 -0.950 RESID 9 (N): CB 38.892 38.892 39.125 -0.233 RESID 9 (N): H 8.337 8.337 8.472 -0.135 RESID 10 (K): N 122.131 122.131 119.824 2.307 RESID 10 (K): HA 4.332 4.332 4.570 -0.238 RESID 10 (K): CA 55.970 55.970 54.764 1.206 RESID 10 (K): CB 32.574 32.574 33.714 -1.140 RESID 10 (K): H 8.253 8.253 8.344 -0.091 RESID 11 (V): N 123.026 123.026 119.136 3.890 RESID 11 (V): HA 4.136 4.136 4.410 -0.274 RESID 11 (V): CA 62.005 62.005 61.414 0.591 RESID 11 (V): CB 32.822 32.822 34.448 -1.626 RESID 11 (V): H 8.428 8.428 8.270 0.158 RESID 12 (I): N 127.174 127.174 119.154 8.020 RESID 12 (I): HA 4.104 4.104 4.694 -0.590 RESID 12 (I): CA 60.002 60.002 60.287 -0.285 RESID 12 (I): CB 37.733 37.733 39.215 -1.482 RESID 12 (I): H 8.345 8.345 8.331 0.014 RESID 13 (K): N 122.906 122.906 122.970 -0.064 RESID 13 (K): HA 3.817 3.817 4.579 -0.762 RESID 13 (K): CA 53.957 53.957 55.418 -1.461 RESID 13 (K): CB 32.517 32.517 31.498 1.019 RESID 13 (K): H 7.662 7.662 8.478 -0.816 RESID 14 (P): HA 3.925 3.925 4.151 -0.226 RESID 14 (P): CA 62.537 62.537 62.798 -0.261 RESID 14 (P): CB 31.593 31.593 31.877 -0.284 RESID 15 (D): N 121.969 121.969 117.717 4.252 RESID 15 (D): HA 4.523 4.523 4.696 -0.173 RESID 15 (D): CA 52.974 52.974 52.917 0.057 RESID 15 (D): CB 40.470 40.470 42.974 -2.504 RESID 15 (D): H 8.607 8.607 8.245 0.362 RESID 16 (E): N 126.813 126.813 120.003 6.810 RESID 16 (E): HA 4.192 4.192 4.440 -0.248 RESID 16 (E): CA 57.651 57.651 56.984 0.666 RESID 16 (E): CB 29.207 29.207 29.263 -0.056 RESID 16 (E): H 9.032 9.032 8.665 0.367 RESID 17 (T): N 110.875 110.875 111.883 -1.008 RESID 17 (T): HA 4.313 4.313 4.363 -0.050 RESID 17 (T): CA 61.660 61.660 62.027 -0.367 RESID 17 (T): CB 69.392 69.392 69.249 0.143 RESID 17 (T): H 8.453 8.453 7.960 0.493 RESID 18 (R): N 124.313 124.313 122.094 2.219 RESID 18 (R): HA 4.107 4.107 4.246 -0.139 RESID 18 (R): CA 55.933 55.933 55.867 0.065 RESID 18 (R): CB 31.021 31.021 30.454 0.567 RESID 18 (R): H 6.969 6.969 7.558 -0.589 RESID 19 (V): N 127.750 127.750 120.187 7.563 RESID 19 (V): HA 3.793 3.793 4.044 -0.251 RESID 19 (V): CA 62.530 62.530 62.829 -0.299 RESID 19 (V): CB 31.021 31.021 32.468 -1.446 RESID 19 (V): H 8.494 8.494 8.275 0.219 RESID 20 (K): N 129.005 129.005 128.587 0.418 RESID 20 (K): HA 4.082 4.082 4.768 -0.686 RESID 20 (K): CA 56.797 56.797 54.557 2.240 RESID 20 (K): CB 33.025 33.025 31.664 1.361 RESID 20 (K): H 8.406 8.406 8.404 0.002 RESID 21 (Q): N 122.125 122.125 122.455 -0.330 RESID 21 (Q): HA 4.431 4.431 4.138 0.293 RESID 21 (Q): CA 56.697 56.697 56.837 -0.140 RESID 21 (Q): CB 29.207 29.207 29.594 -0.387 RESID 21 (Q): H 9.783 9.783 8.157 1.626 RESID 22 (F): N 126.785 126.785 123.271 3.514 RESID 22 (F): HA 4.292 4.292 4.218 0.074 RESID 22 (F): CA 61.906 61.906 61.103 0.803 RESID 22 (F): CB 39.105 39.105 39.300 -0.195 RESID 22 (F): H 9.214 9.214 8.759 0.455 RESID 23 (L): N 115.846 115.846 116.867 -1.021 RESID 23 (L): HA 4.120 4.120 4.114 0.006 RESID 23 (L): CA 56.358 56.358 57.204 -0.846 RESID 23 (L): CB 40.097 40.097 40.650 -0.553 RESID 23 (L): H 9.173 9.173 8.322 0.851 RESID 24 (E): N 117.032 117.032 119.502 -2.470 RESID 24 (E): HA 4.811 4.811 4.238 0.573 RESID 24 (E): CA 56.655 56.655 59.056 -2.401 RESID 24 (E): CB 29.298 29.298 28.921 0.377 RESID 24 (E): H 7.789 7.789 8.400 -0.611 RESID 25 (G): N 105.050 105.050 106.016 -0.966 RESID 25 (G): CA 44.407 44.407 45.385 -0.978 RESID 25 (G): H 7.640 7.640 7.497 0.143 RESID 26 (F): N 115.467 115.467 118.322 -2.855 RESID 26 (F): HA 4.504 4.504 4.710 -0.206 RESID 26 (F): CA 55.527 55.527 56.009 -0.482 RESID 26 (F): CB 43.117 43.117 40.830 2.287 RESID 26 (F): H 6.508 6.508 7.825 -1.317 RESID 27 (N): N 118.006 118.006 117.302 0.704 RESID 27 (N): HA 4.488 4.488 4.513 -0.025 RESID 27 (N): CA 53.029 53.029 54.080 -1.051 RESID 27 (N): CB 37.718 37.718 38.657 -0.939 RESID 27 (N): H 8.788 8.788 8.620 0.168 RESID 28 (I): N 129.126 129.126 121.210 7.916 RESID 28 (I): HA 3.688 3.688 3.734 -0.046 RESID 28 (I): CA 63.907 63.907 61.916 1.991 RESID 28 (I): CB 39.043 39.043 38.571 0.472 RESID 28 (I): H 9.557 9.557 8.389 1.168 RESID 29 (E): N 120.068 120.068 117.664 2.404 RESID 29 (E): HA 4.229 4.229 4.100 0.129 RESID 29 (E): CA 58.347 58.347 58.551 -0.204 RESID 29 (E): CB 28.129 28.129 28.709 -0.580 RESID 29 (E): H 9.064 9.064 8.547 0.517 RESID 30 (T): N 109.404 109.404 109.700 -0.296 RESID 30 (T): HA 4.303 4.303 4.108 0.195 RESID 30 (T): CA 62.079 62.079 63.408 -1.329 RESID 30 (T): CB 69.583 69.583 68.367 1.216 RESID 30 (T): H 7.789 7.789 7.582 0.207 RESID 31 (F): N 120.250 120.250 120.486 -0.236 RESID 31 (F): HA 5.426 5.426 5.022 0.404 RESID 31 (F): CA 55.456 55.456 55.458 -0.002 RESID 31 (F): CB 39.993 39.993 39.683 0.310 RESID 31 (F): H 7.236 7.236 6.932 0.304 RESID 32 (E): N 118.531 118.531 121.391 -2.860 RESID 32 (E): HA 4.787 4.787 4.718 0.069 RESID 32 (E): CA 53.929 53.929 55.030 -1.101 RESID 32 (E): CB 33.693 33.693 32.983 0.710 RESID 32 (E): H 8.644 8.644 9.266 -0.622 RESID 33 (M): N 127.438 127.438 126.582 0.856 RESID 33 (M): HA 4.643 4.643 4.230 0.413 RESID 33 (M): CA 56.411 56.411 57.128 -0.717 RESID 33 (M): CB 32.050 32.050 33.014 -0.965 RESID 33 (M): H 9.679 9.679 9.144 0.535 RESID 34 (V): N 119.176 119.176 122.085 -2.909 RESID 34 (V): HA 4.774 4.774 4.574 0.200 RESID 34 (V): CA 60.996 60.996 60.921 0.075 RESID 34 (V): CB 32.849 32.849 33.405 -0.556 RESID 34 (V): H 8.897 8.897 8.817 0.080 RESID 35 (G): N 108.249 108.249 109.098 -0.849 RESID 35 (G): CA 45.184 45.184 45.403 -0.219 RESID 35 (G): H 7.589 7.589 7.924 -0.335 RESID 36 (T): N 110.562 110.562 112.662 -2.100 RESID 36 (T): HA 5.088 5.088 4.575 0.513 RESID 36 (T): CA 60.060 60.060 61.068 -1.008 RESID 36 (T): CB 72.335 72.335 71.484 0.851 RESID 36 (T): H 8.300 8.300 8.141 0.159 RESID 37 (L): N 122.334 122.334 124.945 -2.611 RESID 37 (L): HA 4.705 4.705 4.792 -0.087 RESID 37 (L): CA 54.521 54.521 53.403 1.118 RESID 37 (L): CB 46.315 46.315 44.685 1.630 RESID 37 (L): H 8.886 8.886 8.669 0.217 RESID 38 (S): N 119.156 119.156 118.615 0.541 RESID 38 (S): HA 5.489 5.489 5.021 0.468 RESID 38 (S): CA 56.819 56.819 58.117 -1.298 RESID 38 (S): CB 64.655 64.655 63.965 0.690 RESID 38 (S): H 8.694 8.694 8.621 0.073 RESID 39 (N): N 124.156 124.156 125.393 -1.237 RESID 39 (N): CA 51.804 51.804 52.797 -0.993 RESID 39 (N): CB 38.863 38.863 38.583 0.280 RESID 39 (N): H 9.068 9.068 8.912 0.156 RESID 40 (A): HA 4.167 4.167 4.111 0.056 RESID 40 (A): CA 54.726 54.726 54.630 0.096 RESID 40 (A): CB 18.211 18.211 18.416 -0.205 RESID 41 (Q): N 114.937 114.937 116.050 -1.113 RESID 41 (Q): HA 4.350 4.350 4.220 0.130 RESID 41 (Q): CA 56.695 56.695 56.864 -0.169 RESID 41 (Q): CB 28.988 28.988 29.340 -0.352 RESID 41 (Q): H 8.399 8.399 8.530 -0.131 RESID 42 (G): N 108.502 108.502 104.135 4.367 RESID 42 (G): CA 44.571 44.571 44.524 0.047 RESID 42 (G): H 7.892 7.892 7.869 0.023 RESID 43 (T): N 116.344 116.344 116.265 0.079 RESID 43 (T): HA 3.749 3.749 4.893 -1.144 RESID 43 (T): CA 69.834 69.834 61.747 8.087 RESID 43 (T): CB 70.316 70.316 69.412 0.904 RESID 43 (T): H 7.762 7.762 7.803 -0.041 RESID 44 (F): N 123.688 123.688 124.275 -0.587 RESID 44 (F): HA 5.106 5.106 4.684 0.422 RESID 44 (F): CA 55.547 55.547 56.138 -0.591 RESID 44 (F): CB 41.905 41.905 42.556 -0.651 RESID 44 (F): H 9.283 9.283 9.061 0.222 RESID 45 (A): N 122.438 122.438 122.830 -0.392 RESID 45 (A): HA 4.951 4.951 4.829 0.122 RESID 45 (A): CA 50.110 50.110 50.637 -0.527 RESID 45 (A): CB 21.637 21.637 21.593 0.044 RESID 45 (A): H 9.579 9.579 9.030 0.549 RESID 46 (L): N 121.500 121.500 124.614 -3.114 RESID 46 (L): HA 5.143 5.143 5.315 -0.172 RESID 46 (L): CA 52.982 52.982 53.793 -0.811 RESID 46 (L): CB 42.418 42.418 43.258 -0.840 RESID 46 (L): H 8.472 8.472 8.769 -0.297 RESID 47 (V): N 122.125 122.125 124.054 -1.929 RESID 47 (V): HA 4.915 4.915 4.495 0.420 RESID 47 (V): CA 59.423 59.423 59.685 -0.262 RESID 47 (V): CB 34.828 34.828 36.578 -1.750 RESID 47 (V): H 9.175 9.175 8.999 0.176 RESID 48 (K): N 129.000 129.000 123.858 5.142 RESID 48 (K): HA 5.198 5.198 5.086 0.112 RESID 48 (K): CA 54.726 54.726 53.761 0.966 RESID 48 (K): CB 35.033 35.033 35.777 -0.744 RESID 48 (K): H 9.675 9.675 8.546 1.129 RESID 49 (G): N 113.844 113.844 111.593 2.251 RESID 49 (G): CA 44.876 44.876 45.697 -0.821 RESID 49 (G): H 8.792 8.792 8.726 0.066 RESID 50 (A): N 123.844 123.844 123.868 -0.024 RESID 50 (A): HA 3.452 3.452 3.924 -0.472 RESID 50 (A): CA 52.982 52.982 53.361 -0.379 RESID 50 (A): CB 16.950 16.950 16.961 -0.011 RESID 50 (A): H 8.963 8.963 8.641 0.322 RESID 51 (G): N 105.406 105.406 111.680 -6.274 RESID 51 (G): CA 45.544 45.544 45.078 0.466 RESID 51 (G): H 8.582 8.582 8.573 0.009 RESID 52 (G): N 108.644 108.644 109.423 -0.779 RESID 52 (G): CA 45.149 45.149 45.012 0.137 RESID 52 (G): H 7.692 7.692 8.282 -0.590 RESID 53 (V): N 121.656 121.656 120.563 1.093 RESID 53 (V): HA 4.587 4.587 4.702 -0.115 RESID 53 (V): CA 61.745 61.745 59.736 2.009 RESID 53 (V): CB 32.967 32.967 33.910 -0.943 RESID 53 (V): H 7.928 7.928 8.108 -0.180 RESID 54 (H): N 128.219 128.219 123.278 4.941 RESID 54 (H): HA 4.623 4.623 5.026 -0.403 RESID 54 (H): CA 54.866 54.866 54.105 0.761 RESID 54 (H): CB 34.303 34.303 33.087 1.216 RESID 54 (H): H 9.188 9.188 8.801 0.387 RESID 55 (R): N 122.125 122.125 122.730 -0.605 RESID 55 (R): HA 5.027 5.027 5.460 -0.433 RESID 55 (R): CA 55.284 55.284 54.748 0.536 RESID 55 (R): CB 30.757 30.757 32.036 -1.279 RESID 55 (R): H 8.816 8.816 8.609 0.207 RESID 56 (V): N 124.229 124.229 117.848 6.381 RESID 56 (V): HA 4.708 4.708 4.871 -0.163 RESID 56 (V): CA 60.682 60.682 60.607 0.075 RESID 56 (V): CB 35.467 35.467 35.683 -0.216 RESID 56 (V): H 9.444 9.444 8.924 0.520 RESID 57 (R): N 124.554 124.554 125.052 -0.498 RESID 57 (R): HA 4.823 4.823 4.643 0.180 RESID 57 (R): CA 53.324 53.324 54.197 -0.873 RESID 57 (R): CB 33.985 33.985 32.019 1.966 RESID 57 (R): H 9.124 9.124 8.520 0.604 RESID 58 (V): N 120.250 120.250 120.672 -0.422 RESID 58 (V): HA 3.355 3.355 3.513 -0.158 RESID 58 (V): CA 65.446 65.446 65.029 0.417 RESID 58 (V): CB 30.932 30.932 31.436 -0.504 RESID 58 (V): H 8.327 8.327 7.780 0.547 RESID 59 (G): N 117.437 117.437 116.577 0.860 RESID 59 (G): CA 44.575 44.575 44.656 -0.081 RESID 59 (G): H 9.097 9.097 8.696 0.401 RESID 60 (D): N 121.031 121.031 122.603 -1.572 RESID 60 (D): HA 4.951 4.951 4.455 0.496 RESID 60 (D): CA 54.342 54.342 56.308 -1.966 RESID 60 (D): CB 41.758 41.758 41.587 0.171 RESID 60 (D): H 7.800 7.800 7.818 -0.018 RESID 61 (Y): N 115.406 115.406 116.588 -1.182 RESID 61 (Y): HA 5.590 5.590 5.361 0.229 RESID 61 (Y): CA 56.792 56.792 57.000 -0.208 RESID 61 (Y): CB 42.570 42.570 41.948 0.622 RESID 61 (Y): H 7.834 7.834 8.603 -0.769 RESID 62 (L): N 117.750 117.750 121.996 -4.246 RESID 62 (L): HA 4.301 4.301 4.670 -0.369 RESID 62 (L): CA 53.997 53.997 54.982 -0.985 RESID 62 (L): CB 46.770 46.770 47.286 -0.516 RESID 62 (L): H 9.362 9.362 8.612 0.750 RESID 63 (G): N 107.303 107.303 110.161 -2.858 RESID 63 (G): CA 44.288 44.288 45.199 -0.911 RESID 63 (G): H 7.945 7.945 8.598 -0.653 RESID 64 (R): N 113.687 113.687 121.200 -7.513 RESID 64 (R): HA 4.441 4.441 4.178 0.263 RESID 64 (R): CA 57.269 57.269 58.221 -0.952 RESID 64 (R): CB 30.746 30.746 30.438 0.308 RESID 64 (R): H 8.424 8.424 8.550 -0.126 RESID 65 (N): N 121.626 121.626 115.250 6.376 RESID 65 (N): HA 5.499 5.499 4.648 0.851 RESID 65 (N): CA 53.356 53.356 53.306 0.050 RESID 65 (N): CB 39.516 39.516 38.397 1.119 RESID 65 (N): H 9.529 9.529 8.153 1.376 RESID 66 (D): N 116.656 116.656 115.421 1.235 RESID 66 (D): HA 3.899 3.899 4.307 -0.408 RESID 66 (D): CA 54.788 54.788 55.014 -0.226 RESID 66 (D): CB 39.420 39.420 38.179 1.241 RESID 66 (D): H 9.397 9.397 7.931 1.466 RESID 67 (G): N 100.587 100.587 106.689 -6.102 RESID 67 (G): CA 48.011 48.011 45.378 2.633 RESID 67 (G): H 7.424 7.424 8.375 -0.951 RESID 68 (K): N 130.952 130.952 128.193 2.759 RESID 68 (K): HA 3.848 3.848 4.738 -0.890 RESID 68 (K): CA 54.979 54.979 55.280 -0.301 RESID 68 (K): CB 34.457 34.457 34.447 0.010 RESID 68 (K): H 8.121 8.121 8.816 -0.695 RESID 69 (V): N 126.813 126.813 127.807 -0.994 RESID 69 (V): HA 4.112 4.112 3.822 0.290 RESID 69 (V): CA 63.283 63.283 64.339 -1.056 RESID 69 (V): CB 30.734 30.734 31.147 -0.413 RESID 69 (V): H 9.113 9.113 8.537 0.576 RESID 70 (V): N 122.594 122.594 125.238 -2.644 RESID 70 (V): HA 4.605 4.605 4.597 0.008 RESID 70 (V): CA 60.897 60.897 61.494 -0.597 RESID 70 (V): CB 32.643 32.643 33.556 -0.913 RESID 70 (V): H 8.968 8.968 8.590 0.378 RESID 71 (G): N 110.562 110.562 109.462 1.100 RESID 71 (G): CA 46.199 46.199 44.360 1.839 RESID 71 (G): H 7.638 7.638 8.143 -0.505 RESID 72 (I): N 123.063 123.063 122.142 0.921 RESID 72 (I): HA 4.459 4.459 4.303 0.156 RESID 72 (I): CA 61.374 61.374 60.708 0.666 RESID 72 (I): CB 42.381 42.381 40.285 2.096 RESID 72 (I): H 8.404 8.404 8.431 -0.027 RESID 73 (S): N 123.531 123.531 122.743 0.788 RESID 73 (S): HA 4.723 4.723 4.839 -0.116 RESID 73 (S): CA 56.220 56.220 56.534 -0.314 RESID 73 (S): CB 65.450 65.450 64.578 0.872 RESID 73 (S): H 8.801 8.801 8.801 0.000 RESID 74 (E): N 116.656 116.656 117.645 -0.989 RESID 74 (E): HA 4.304 4.304 4.376 -0.072 RESID 74 (E): CA 55.730 55.730 56.925 -1.195 RESID 74 (E): CB 29.102 29.102 30.488 -1.386 RESID 74 (E): H 8.537 8.537 8.567 -0.030 RESID 75 (G): N 102.989 102.989 106.519 -3.530 RESID 75 (G): CA 45.018 45.018 44.803 0.215 RESID 75 (G): H 8.124 8.124 8.210 -0.086 RESID 76 (K): N 120.094 120.094 117.555 2.539 RESID 76 (K): HA 5.261 5.261 5.070 0.191 RESID 76 (K): CA 56.601 56.601 55.097 1.504 RESID 76 (K): CB 35.411 35.411 34.576 0.835 RESID 76 (K): H 7.546 7.546 7.495 0.051 RESID 77 (I): N 121.344 121.344 121.432 -0.088 RESID 77 (I): HA 4.550 4.550 4.527 0.023 RESID 77 (I): CA 59.847 59.847 60.632 -0.785 RESID 77 (I): CB 41.616 41.616 41.707 -0.091 RESID 77 (I): H 8.776 8.776 8.624 0.152 RESID 78 (D): N 126.813 126.813 129.824 -3.011 RESID 78 (D): HA 5.201 5.201 5.052 0.149 RESID 78 (D): CA 54.120 54.120 54.867 -0.747 RESID 78 (D): CB 42.952 42.952 42.038 0.914 RESID 78 (D): H 8.964 8.964 8.412 0.552 RESID 79 (V): N 124.156 124.156 118.929 5.227 RESID 79 (V): HA 5.179 5.179 5.062 0.117 RESID 79 (V): CA 59.274 59.274 59.642 -0.368 RESID 79 (V): CB 36.079 36.079 35.895 0.184 RESID 79 (V): H 9.060 9.060 9.058 0.002 RESID 80 (I): N 126.656 126.656 124.030 2.626 RESID 80 (I): HA 4.495 4.495 4.397 0.098 RESID 80 (I): CA 61.183 61.183 59.514 1.669 RESID 80 (I): CB 39.287 39.287 37.464 1.823 RESID 80 (I): H 8.812 8.812 9.034 -0.222 RESID 81 (E): N 126.656 126.656 128.066 -1.410 RESID 81 (E): HA 4.622 4.622 4.739 -0.117 RESID 81 (E): CA 55.074 55.074 54.797 0.277 RESID 81 (E): CB 32.643 32.643 33.063 -0.420 RESID 81 (E): H 8.283 8.283 8.708 -0.425 RESID 82 (I): N 120.094 120.094 121.857 -1.763 RESID 82 (I): HA 5.033 5.033 4.764 0.269 RESID 82 (I): CA 60.228 60.228 59.372 0.856 RESID 82 (I): CB 39.038 39.038 37.626 1.412 RESID 82 (I): H 8.252 8.252 8.570 -0.318 RESID 83 (V): N 120.094 120.094 121.017 -0.923 RESID 83 (V): HA 5.222 5.222 5.119 0.103 RESID 83 (V): CA 57.223 57.223 57.804 -0.581 RESID 83 (V): CB 33.593 33.593 34.577 -0.984 RESID 83 (V): H 9.201 9.201 9.060 0.141 RESID 84 (P): HA 4.375 4.375 3.788 0.587 RESID 84 (P): CA 62.042 62.042 62.748 -0.706 RESID 84 (P): CB 31.857 31.857 32.010 -0.153 RESID 85 (D): N 120.250 120.250 121.308 -1.058 RESID 85 (D): HA 4.505 4.505 4.546 -0.041 RESID 85 (D): CA 52.497 52.497 54.245 -1.748 RESID 85 (D): CB 41.234 41.234 43.094 -1.860 RESID 85 (D): H 8.083 8.083 8.279 -0.196 RESID 86 (G): N 109.156 109.156 107.329 1.827 RESID 86 (G): CA 45.052 45.052 45.212 -0.160 RESID 86 (G): H 8.160 8.160 8.241 -0.081 RESID 87 (E): N 120.719 120.719 121.509 -0.790 RESID 87 (E): HA 4.441 4.441 4.379 0.062 RESID 87 (E): CA 54.979 54.979 56.499 -1.520 RESID 87 (E): CB 30.162 30.162 30.223 -0.061 RESID 87 (E): H 8.663 8.663 8.620 0.043 RESID 88 (G): N 109.312 109.312 106.982 2.330 RESID 88 (G): CA 44.765 44.765 44.701 0.064 RESID 88 (G): H 8.417 8.417 8.078 0.339 RESID 89 (N): N 119.625 119.625 117.079 2.546 RESID 89 (N): HA 4.997 4.997 4.839 0.158 RESID 89 (N): CA 50.970 50.970 51.793 -0.823 RESID 89 (N): CB 40.088 40.088 39.766 0.322 RESID 89 (N): H 8.331 8.331 7.876 0.455 RESID 90 (W): N 121.188 121.188 118.929 2.259 RESID 90 (W): HA 5.161 5.161 5.053 0.108 RESID 90 (W): CA 56.770 56.770 57.034 -0.264 RESID 90 (W): CB 32.261 32.261 31.560 0.701 RESID 90 (W): H 8.538 8.538 8.371 0.167 RESID 91 (L): N 121.031 121.031 117.867 3.164 RESID 91 (L): HA 4.815 4.815 4.878 -0.063 RESID 91 (L): CA 53.356 53.356 53.262 0.094 RESID 91 (L): CB 45.243 45.243 46.438 -1.195 RESID 91 (L): H 9.518 9.518 9.070 0.448 RESID 92 (E): N 119.156 119.156 121.258 -2.102 RESID 92 (E): HA 5.052 5.052 4.590 0.462 RESID 92 (E): CA 55.360 55.360 56.666 -1.306 RESID 92 (E): CB 31.402 31.402 30.721 0.681 RESID 92 (E): H 8.490 8.490 8.719 -0.229 RESID 93 (R): N 124.938 124.938 121.861 3.077 RESID 93 (R): HA 5.064 5.064 4.801 0.263 RESID 93 (R): CA 52.694 52.694 52.823 -0.129 RESID 93 (R): CB 34.161 34.161 32.064 2.097 RESID 93 (R): H 9.283 9.283 8.704 0.579 RESID 94 (P): HA 5.243 5.243 4.777 0.466 RESID 94 (P): CA 62.253 62.253 62.937 -0.684 RESID 94 (P): CB 32.574 32.574 31.520 1.054 RESID 95 (R): N 120.416 120.416 125.583 -5.167 RESID 95 (R): HA 4.696 4.696 4.760 -0.064 RESID 95 (R): CA 54.623 54.623 54.456 0.167 RESID 95 (R): CB 33.392 33.392 34.411 -1.019 RESID 95 (R): H 9.115 9.115 8.804 0.311 RESID 96 (S): N 115.719 115.719 118.244 -2.525 RESID 96 (S): HA 5.781 5.781 5.317 0.464 RESID 96 (S): CA 56.824 56.824 57.336 -0.512 RESID 96 (S): CB 65.906 65.906 64.094 1.812 RESID 96 (S): H 8.676 8.676 8.644 0.032 RESID 97 (L): N 126.188 126.188 128.477 -2.289 RESID 97 (L): HA 4.873 4.873 4.694 0.179 RESID 97 (L): CA 55.034 55.034 53.841 1.193 RESID 97 (L): CB 42.931 42.931 41.142 1.789 RESID 97 (L): H 9.030 9.030 9.053 -0.023 RESID 98 (T): N 113.687 113.687 115.149 -1.462 RESID 98 (T): HA 4.869 4.869 4.598 0.271 RESID 98 (T): CA 60.265 60.265 60.142 0.123 RESID 98 (T): CB 70.650 70.650 70.144 0.506 RESID 98 (T): H 8.410 8.410 8.219 0.191 RESID 99 (L): N 126.344 126.344 123.221 3.123 RESID 99 (L): HA 4.085 4.085 4.178 -0.093 RESID 99 (L): CA 55.771 55.771 56.329 -0.558 RESID 99 (L): CB 43.053 43.053 42.884 0.169 RESID 99 (L): H 7.806 7.806 8.136 -0.330 RESID 100 (K): N 128.063 128.063 126.545 1.518 RESID 100 (K): HA 4.395 4.395 4.156 0.239 RESID 100 (K): CA 55.915 55.915 57.551 -1.636 RESID 100 (K): CB 33.060 33.060 32.978 0.082 RESID 100 (K): H 8.816 8.816 8.265 0.551 RESID 101 (E): N 123.531 123.531 123.988 -0.457 RESID 101 (E): HA 3.989 3.989 4.365 -0.376 RESID 101 (E): CA 55.970 55.970 56.663 -0.693 RESID 101 (E): CB 30.589 30.589 30.377 0.213 RESID 101 (E): H 8.323 8.323 8.533 -0.210 RESID 102 (R): N 122.965 122.965 124.800 -1.835 RESID 102 (R): HA 4.367 4.367 4.073 0.294 RESID 102 (R): CA 55.774 55.774 56.670 -0.896 RESID 102 (R): CB 30.559 30.559 29.509 1.050 RESID 102 (R): H 8.414 8.414 8.629 -0.215 RESID 103 (S): N 117.435 117.435 112.377 5.058 RESID 103 (S): HA 4.431 4.431 4.592 -0.161 RESID 103 (S): CA 58.079 58.079 57.821 0.258 RESID 103 (S): CB 63.554 63.554 62.526 1.028 RESID 103 (S): H 8.423 8.423 8.452 -0.029 RESID 104 (L): N 124.423 124.423 116.855 7.568 RESID 104 (L): HA 4.324 4.324 4.706 -0.382 RESID 104 (L): CA 55.124 55.124 55.196 -0.072 RESID 104 (L): CB 41.989 41.989 42.411 -0.422 RESID 104 (L): H 8.369 8.369 7.532 0.837 RESID 105 (E): N 120.875 120.875 119.065 1.810 RESID 105 (E): HA 4.014 4.014 3.912 0.102 RESID 105 (E): CA 57.945 57.945 57.800 0.145 RESID 105 (E): CB 29.846 29.846 29.136 0.710 RESID 105 (E): H 8.249 8.249 8.051 0.198 RESID 106 (H): N 120.719 120.719 120.265 0.454 RESID 106 (H): CA 56.608 56.608 55.139 1.469 RESID 106 (H): CB 32.448 32.448 29.284 3.164 RESID 106 (H): H 8.274 8.274 7.849 0.425 RESID 107 (H): HA 4.586 4.586 4.277 0.309 RESID 107 (H): CA 55.804 55.804 56.144 -0.340 RESID 107 (H): CB 30.424 30.424 29.559 0.865 RESID 108 (H): N 125.843 125.843 125.327 0.516 RESID 108 (H): CA 57.105 57.105 55.172 1.933 RESID 108 (H): CB 30.424 30.424 29.699 0.725 RESID 108 (H): H 7.941 7.941 8.499 -0.558 N HA C CA CB H RESID 3 (T): -3.888 -0.347 ----- 0.837 -1.299 0.044 RESID 4 (V): -1.942 0.059 ----- -0.681 -0.245 -0.362 RESID 5 (R): -2.397 -0.043 ----- -0.282 -0.949 -0.131 RESID 6 (Q): 2.207 ----- ----- -0.518 1.540 -0.003 RESID 7 (K): ----- -0.457 ----- -2.065 -2.662 ----- RESID 8 (G): ----- ----- ----- 0.164 ----- 0.018 RESID 9 (N): -0.055 0.081 ----- -0.950 -0.233 -0.135 RESID 10 (K): 2.307 -0.238 ----- 1.206 -1.140 -0.091 RESID 11 (V): 3.890 -0.274 ----- 0.591 -1.626 0.158 RESID 12 (I): 8.020 -0.590 ----- -0.285 -1.482 0.014 RESID 13 (K): -0.064 -0.762 ----- -1.461 1.019 -0.816 RESID 14 (P): ----- -0.226 ----- -0.261 -0.284 ----- RESID 15 (D): 4.252 -0.173 ----- 0.057 -2.504 0.362 RESID 16 (E): 6.810 -0.248 ----- 0.666 -0.056 0.367 RESID 17 (T): -1.008 -0.050 ----- -0.367 0.143 0.493 RESID 18 (R): 2.219 -0.139 ----- 0.065 0.567 -0.589 RESID 19 (V): 7.563 -0.251 ----- -0.299 -1.446 0.219 RESID 20 (K): 0.418 -0.686 ----- 2.240 1.361 0.002 RESID 21 (Q): -0.330 0.293 ----- -0.140 -0.387 1.626 RESID 22 (F): 3.514 0.074 ----- 0.803 -0.195 0.455 RESID 23 (L): -1.021 0.006 ----- -0.846 -0.553 0.851 RESID 24 (E): -2.470 0.573 ----- -2.401 0.377 -0.611 RESID 25 (G): -0.966 ----- ----- -0.978 ----- 0.143 RESID 26 (F): -2.855 -0.206 ----- -0.482 2.287 -1.317 RESID 27 (N): 0.704 -0.025 ----- -1.051 -0.939 0.168 RESID 28 (I): 7.916 -0.046 ----- 1.991 0.472 1.168 RESID 29 (E): 2.404 0.129 ----- -0.204 -0.580 0.517 RESID 30 (T): -0.296 0.195 ----- -1.329 1.216 0.207 RESID 31 (F): -0.236 0.404 ----- -0.002 0.310 0.304 RESID 32 (E): -2.860 0.069 ----- -1.101 0.710 -0.622 RESID 33 (M): 0.856 0.413 ----- -0.717 -0.965 0.535 RESID 34 (V): -2.909 0.200 ----- 0.075 -0.556 0.080 RESID 35 (G): -0.849 ----- ----- -0.219 ----- -0.335 RESID 36 (T): -2.100 0.513 ----- -1.008 0.851 0.159 RESID 37 (L): -2.611 -0.087 ----- 1.118 1.630 0.217 RESID 38 (S): 0.541 0.468 ----- -1.298 0.690 0.073 RESID 39 (N): -1.237 ----- ----- -0.993 0.280 0.156 RESID 40 (A): ----- 0.056 ----- 0.096 -0.205 ----- RESID 41 (Q): -1.113 0.130 ----- -0.169 -0.352 -0.131 RESID 42 (G): 4.367 ----- ----- 0.047 ----- 0.023 RESID 43 (T): 0.079 -1.144 ----- 8.087 0.904 -0.041 RESID 44 (F): -0.587 0.422 ----- -0.591 -0.651 0.222 RESID 45 (A): -0.392 0.122 ----- -0.527 0.044 0.549 RESID 46 (L): -3.114 -0.172 ----- -0.811 -0.840 -0.297 RESID 47 (V): -1.929 0.420 ----- -0.262 -1.750 0.176 RESID 48 (K): 5.142 0.112 ----- 0.966 -0.744 1.129 RESID 49 (G): 2.251 ----- ----- -0.821 ----- 0.066 RESID 50 (A): -0.024 -0.472 ----- -0.379 -0.011 0.322 RESID 51 (G): -6.274 ----- ----- 0.466 ----- 0.009 RESID 52 (G): -0.779 ----- ----- 0.137 ----- -0.590 RESID 53 (V): 1.093 -0.115 ----- 2.009 -0.943 -0.180 RESID 54 (H): 4.941 -0.403 ----- 0.761 1.216 0.387 RESID 55 (R): -0.605 -0.433 ----- 0.536 -1.279 0.207 RESID 56 (V): 6.381 -0.163 ----- 0.075 -0.216 0.520 RESID 57 (R): -0.498 0.180 ----- -0.873 1.966 0.604 RESID 58 (V): -0.422 -0.158 ----- 0.417 -0.504 0.547 RESID 59 (G): 0.860 ----- ----- -0.081 ----- 0.401 RESID 60 (D): -1.572 0.496 ----- -1.966 0.171 -0.018 RESID 61 (Y): -1.182 0.229 ----- -0.208 0.622 -0.769 RESID 62 (L): -4.246 -0.369 ----- -0.985 -0.516 0.750 RESID 63 (G): -2.858 ----- ----- -0.911 ----- -0.653 RESID 64 (R): -7.513 0.263 ----- -0.952 0.308 -0.126 RESID 65 (N): 6.376 0.851 ----- 0.050 1.119 1.376 RESID 66 (D): 1.235 -0.408 ----- -0.226 1.241 1.466 RESID 67 (G): -6.102 ----- ----- 2.633 ----- -0.951 RESID 68 (K): 2.759 -0.890 ----- -0.301 0.010 -0.695 RESID 69 (V): -0.994 0.290 ----- -1.056 -0.413 0.576 RESID 70 (V): -2.644 0.008 ----- -0.597 -0.913 0.378 RESID 71 (G): 1.100 ----- ----- 1.839 ----- -0.505 RESID 72 (I): 0.921 0.156 ----- 0.666 2.096 -0.027 RESID 73 (S): 0.788 -0.116 ----- -0.314 0.872 0.000 RESID 74 (E): -0.989 -0.072 ----- -1.195 -1.386 -0.030 RESID 75 (G): -3.530 ----- ----- 0.215 ----- -0.086 RESID 76 (K): 2.539 0.191 ----- 1.504 0.835 0.051 RESID 77 (I): -0.088 0.023 ----- -0.785 -0.091 0.152 RESID 78 (D): -3.011 0.149 ----- -0.747 0.914 0.552 RESID 79 (V): 5.227 0.117 ----- -0.368 0.184 0.002 RESID 80 (I): 2.626 0.098 ----- 1.669 1.823 -0.222 RESID 81 (E): -1.410 -0.117 ----- 0.277 -0.420 -0.425 RESID 82 (I): -1.763 0.269 ----- 0.856 1.412 -0.318 RESID 83 (V): -0.923 0.103 ----- -0.581 -0.984 0.141 RESID 84 (P): ----- 0.587 ----- -0.706 -0.153 ----- RESID 85 (D): -1.058 -0.041 ----- -1.748 -1.860 -0.196 RESID 86 (G): 1.827 ----- ----- -0.160 ----- -0.081 RESID 87 (E): -0.790 0.062 ----- -1.520 -0.061 0.043 RESID 88 (G): 2.330 ----- ----- 0.064 ----- 0.339 RESID 89 (N): 2.546 0.158 ----- -0.823 0.322 0.455 RESID 90 (W): 2.259 0.108 ----- -0.264 0.701 0.167 RESID 91 (L): 3.164 -0.063 ----- 0.094 -1.195 0.448 RESID 92 (E): -2.102 0.462 ----- -1.306 0.681 -0.229 RESID 93 (R): 3.077 0.263 ----- -0.129 2.097 0.579 RESID 94 (P): ----- 0.466 ----- -0.684 1.054 ----- RESID 95 (R): -5.167 -0.064 ----- 0.167 -1.019 0.311 RESID 96 (S): -2.525 0.464 ----- -0.512 1.812 0.032 RESID 97 (L): -2.289 0.179 ----- 1.193 1.789 -0.023 RESID 98 (T): -1.462 0.271 ----- 0.123 0.506 0.191 RESID 99 (L): 3.123 -0.093 ----- -0.558 0.169 -0.330 RESID 100 (K): 1.518 0.239 ----- -1.636 0.082 0.551 RESID 101 (E): -0.457 -0.376 ----- -0.693 0.213 -0.210 RESID 102 (R): -1.835 0.294 ----- -0.896 1.050 -0.215 RESID 103 (S): 5.058 -0.161 ----- 0.258 1.028 -0.029 RESID 104 (L): 7.568 -0.382 ----- -0.072 -0.422 0.837 RESID 105 (E): 1.810 0.102 ----- 0.145 0.710 0.198 RESID 106 (H): 0.454 ----- ----- 1.469 3.164 0.425 RESID 107 (H): ----- 0.309 ----- -0.340 0.865 ----- RESID 108 (H): 0.516 ----- ----- 1.933 0.725 -0.558 DATA CS_STAT_INFO N RMS: 3.157 ppm Count: 99 Average Difference: -0.356 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 117 Average Difference: -0.026 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 107 Average Difference: 0.078 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 93 Average Difference: -0.118 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 100 Average Difference: -0.106 +/- 0.491 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.583 -0.208 RESID 2 (L): CA 55.350 55.350 55.003 0.347 RESID 2 (L): CB 42.048 42.048 41.559 0.489 RESID 3 (T): N 114.937 114.937 115.511 -0.574 RESID 3 (T): HA 4.205 4.205 4.349 -0.144 RESID 3 (T): CA 62.493 62.493 61.966 0.527 RESID 3 (T): CB 69.391 69.391 70.205 -0.814 RESID 3 (T): H 8.316 8.316 8.014 0.302 RESID 4 (V): N 122.438 122.438 118.936 3.502 RESID 4 (V): HA 4.068 4.068 3.724 0.344 RESID 4 (V): CA 62.493 62.493 62.651 -0.158 RESID 4 (V): CB 32.358 32.358 31.202 1.156 RESID 4 (V): H 7.953 7.953 7.967 -0.014 RESID 5 (R): N 124.781 124.781 118.265 6.516 RESID 5 (R): HA 4.350 4.350 4.290 0.060 RESID 5 (R): CA 55.842 55.842 55.151 0.691 RESID 5 (R): CB 30.643 30.643 29.881 0.762 RESID 5 (R): H 8.319 8.319 7.674 0.645 RESID 6 (Q): N 121.656 121.656 119.899 1.757 RESID 6 (Q): CA 55.842 55.842 56.512 -0.670 RESID 6 (Q): CB 29.189 29.189 29.027 0.162 RESID 6 (Q): H 8.373 8.373 7.712 0.661 RESID 7 (K): HA 3.809 3.809 4.686 -0.877 RESID 7 (K): CA 54.832 54.832 55.127 -0.295 RESID 7 (K): CB 30.063 30.063 35.032 -4.969 RESID 8 (G): CA 44.729 44.729 45.333 -0.604 RESID 8 (G): H 8.407 8.407 8.966 -0.559 RESID 9 (N): N 118.812 118.812 118.492 0.320 RESID 9 (N): HA 4.716 4.716 4.927 -0.211 RESID 9 (N): CA 52.883 52.883 52.654 0.229 RESID 9 (N): CB 38.892 38.892 39.235 -0.343 RESID 9 (N): H 8.337 8.337 8.109 0.228 RESID 10 (K): N 122.131 122.131 116.789 5.342 RESID 10 (K): HA 4.332 4.332 4.018 0.314 RESID 10 (K): CA 55.970 55.970 57.129 -1.159 RESID 10 (K): CB 32.574 32.574 31.449 1.125 RESID 10 (K): H 8.253 8.253 8.162 0.091 RESID 11 (V): N 123.026 123.026 111.365 11.661 RESID 11 (V): HA 4.136 4.136 4.451 -0.315 RESID 11 (V): CA 62.005 62.005 60.151 1.854 RESID 11 (V): CB 32.822 32.822 34.355 -1.533 RESID 11 (V): H 8.428 8.428 7.435 0.993 RESID 12 (I): N 127.174 127.174 123.556 3.618 RESID 12 (I): HA 4.104 4.104 4.292 -0.188 RESID 12 (I): CA 60.002 60.002 60.167 -0.165 RESID 12 (I): CB 37.733 37.733 38.251 -0.518 RESID 12 (I): H 8.345 8.345 8.612 -0.267 RESID 13 (K): N 122.906 122.906 125.208 -2.302 RESID 13 (K): HA 3.817 3.817 4.376 -0.559 RESID 13 (K): CA 53.957 53.957 53.650 0.307 RESID 13 (K): CB 32.517 32.517 34.149 -1.632 RESID 13 (K): H 7.662 7.662 8.433 -0.771 RESID 14 (P): HA 3.925 3.925 4.288 -0.363 RESID 14 (P): CA 62.537 62.537 62.755 -0.218 RESID 14 (P): CB 31.593 31.593 31.774 -0.181 RESID 15 (D): N 121.969 121.969 121.244 0.725 RESID 15 (D): HA 4.523 4.523 4.708 -0.185 RESID 15 (D): CA 52.974 52.974 53.122 -0.148 RESID 15 (D): CB 40.470 40.470 41.732 -1.262 RESID 15 (D): H 8.607 8.607 8.392 0.215 RESID 16 (E): N 126.813 126.813 119.511 7.302 RESID 16 (E): HA 4.192 4.192 4.404 -0.212 RESID 16 (E): CA 57.651 57.651 56.331 1.320 RESID 16 (E): CB 29.207 29.207 29.847 -0.640 RESID 16 (E): H 9.032 9.032 8.723 0.309 RESID 17 (T): N 110.875 110.875 110.168 0.707 RESID 17 (T): HA 4.313 4.313 4.334 -0.021 RESID 17 (T): CA 61.660 61.660 61.789 -0.129 RESID 17 (T): CB 69.392 69.392 69.381 0.011 RESID 17 (T): H 8.453 8.453 7.843 0.610 RESID 18 (R): N 124.313 124.313 122.655 1.658 RESID 18 (R): HA 4.107 4.107 4.307 -0.200 RESID 18 (R): CA 55.933 55.933 55.992 -0.059 RESID 18 (R): CB 31.021 31.021 30.954 0.067 RESID 18 (R): H 6.969 6.969 7.855 -0.886 RESID 19 (V): N 127.750 127.750 120.473 7.277 RESID 19 (V): HA 3.793 3.793 4.008 -0.215 RESID 19 (V): CA 62.530 62.530 63.259 -0.729 RESID 19 (V): CB 31.021 31.021 32.195 -1.174 RESID 19 (V): H 8.494 8.494 8.163 0.331 RESID 20 (K): N 129.005 129.005 123.816 5.189 RESID 20 (K): HA 4.082 4.082 4.701 -0.619 RESID 20 (K): CA 56.797 56.797 54.908 1.889 RESID 20 (K): CB 33.025 33.025 32.470 0.555 RESID 20 (K): H 8.406 8.406 8.157 0.249 RESID 21 (Q): N 122.125 122.125 122.681 -0.556 RESID 21 (Q): HA 4.431 4.431 4.133 0.298 RESID 21 (Q): CA 56.697 56.697 56.912 -0.215 RESID 21 (Q): CB 29.207 29.207 29.436 -0.229 RESID 21 (Q): H 9.783 9.783 8.186 1.597 RESID 22 (F): N 126.785 126.785 120.441 6.344 RESID 22 (F): HA 4.292 4.292 4.250 0.042 RESID 22 (F): CA 61.906 61.906 61.324 0.582 RESID 22 (F): CB 39.105 39.105 39.219 -0.114 RESID 22 (F): H 9.214 9.214 8.505 0.709 RESID 23 (L): N 115.846 115.846 117.535 -1.689 RESID 23 (L): HA 4.120 4.120 4.220 -0.100 RESID 23 (L): CA 56.358 56.358 56.045 0.313 RESID 23 (L): CB 40.097 40.097 39.937 0.160 RESID 23 (L): H 9.173 9.173 7.969 1.204 RESID 24 (E): N 117.032 117.032 117.604 -0.572 RESID 24 (E): HA 4.811 4.811 4.401 0.410 RESID 24 (E): CA 56.655 56.655 57.243 -0.588 RESID 24 (E): CB 29.298 29.298 29.345 -0.047 RESID 24 (E): H 7.789 7.789 7.349 0.440 RESID 25 (G): N 105.050 105.050 106.356 -1.306 RESID 25 (G): CA 44.407 44.407 44.339 0.068 RESID 25 (G): H 7.640 7.640 7.324 0.316 RESID 26 (F): N 115.467 115.467 118.069 -2.602 RESID 26 (F): HA 4.504 4.504 4.777 -0.273 RESID 26 (F): CA 55.527 55.527 55.558 -0.031 RESID 26 (F): CB 43.117 43.117 40.915 2.202 RESID 26 (F): H 6.508 6.508 7.289 -0.781 RESID 27 (N): N 118.006 118.006 117.118 0.888 RESID 27 (N): HA 4.488 4.488 4.544 -0.056 RESID 27 (N): CA 53.029 53.029 53.980 -0.951 RESID 27 (N): CB 37.718 37.718 38.795 -1.077 RESID 27 (N): H 8.788 8.788 8.566 0.222 RESID 28 (I): N 129.126 129.126 121.435 7.691 RESID 28 (I): HA 3.688 3.688 3.845 -0.157 RESID 28 (I): CA 63.907 63.907 61.991 1.916 RESID 28 (I): CB 39.043 39.043 38.549 0.494 RESID 28 (I): H 9.557 9.557 8.212 1.345 RESID 29 (E): N 120.068 120.068 119.210 0.858 RESID 29 (E): HA 4.229 4.229 4.058 0.171 RESID 29 (E): CA 58.347 58.347 58.647 -0.300 RESID 29 (E): CB 28.129 28.129 29.232 -1.103 RESID 29 (E): H 9.064 9.064 8.620 0.444 RESID 30 (T): N 109.404 109.404 112.937 -3.533 RESID 30 (T): HA 4.303 4.303 4.011 0.292 RESID 30 (T): CA 62.079 62.079 63.553 -1.474 RESID 30 (T): CB 69.583 69.583 68.440 1.143 RESID 30 (T): H 7.789 7.789 8.134 -0.345 RESID 31 (F): N 120.250 120.250 120.950 -0.700 RESID 31 (F): HA 5.426 5.426 4.776 0.650 RESID 31 (F): CA 55.456 55.456 55.707 -0.251 RESID 31 (F): CB 39.993 39.993 39.771 0.222 RESID 31 (F): H 7.236 7.236 6.965 0.271 RESID 32 (E): N 118.531 118.531 119.479 -0.948 RESID 32 (E): HA 4.787 4.787 4.834 -0.047 RESID 32 (E): CA 53.929 53.929 54.420 -0.491 RESID 32 (E): CB 33.693 33.693 32.503 1.190 RESID 32 (E): H 8.644 8.644 9.265 -0.621 RESID 33 (M): N 127.438 127.438 125.101 2.337 RESID 33 (M): HA 4.643 4.643 4.217 0.426 RESID 33 (M): CA 56.411 56.411 57.261 -0.850 RESID 33 (M): CB 32.050 32.050 32.793 -0.743 RESID 33 (M): H 9.679 9.679 9.173 0.506 RESID 34 (V): N 119.176 119.176 126.433 -7.257 RESID 34 (V): HA 4.774 4.774 4.443 0.331 RESID 34 (V): CA 60.996 60.996 60.891 0.105 RESID 34 (V): CB 32.849 32.849 34.203 -1.353 RESID 34 (V): H 8.897 8.897 8.508 0.389 RESID 35 (G): N 108.249 108.249 108.133 0.116 RESID 35 (G): CA 45.184 45.184 45.793 -0.609 RESID 35 (G): H 7.589 7.589 8.078 -0.489 RESID 36 (T): N 110.562 110.562 112.900 -2.338 RESID 36 (T): HA 5.088 5.088 4.545 0.543 RESID 36 (T): CA 60.060 60.060 60.964 -0.904 RESID 36 (T): CB 72.335 72.335 71.473 0.862 RESID 36 (T): H 8.300 8.300 8.077 0.223 RESID 37 (L): N 122.334 122.334 124.328 -1.994 RESID 37 (L): HA 4.705 4.705 4.788 -0.083 RESID 37 (L): CA 54.521 54.521 53.629 0.892 RESID 37 (L): CB 46.315 46.315 44.483 1.831 RESID 37 (L): H 8.886 8.886 8.611 0.275 RESID 38 (S): N 119.156 119.156 117.494 1.662 RESID 38 (S): HA 5.489 5.489 5.078 0.411 RESID 38 (S): CA 56.819 56.819 58.081 -1.262 RESID 38 (S): CB 64.655 64.655 63.881 0.774 RESID 38 (S): H 8.694 8.694 8.575 0.119 RESID 39 (N): N 124.156 124.156 124.922 -0.766 RESID 39 (N): CA 51.804 51.804 53.144 -1.340 RESID 39 (N): CB 38.863 38.863 39.611 -0.748 RESID 39 (N): H 9.068 9.068 8.721 0.347 RESID 40 (A): HA 4.167 4.167 4.121 0.046 RESID 40 (A): CA 54.726 54.726 54.651 0.075 RESID 40 (A): CB 18.211 18.211 18.248 -0.038 RESID 41 (Q): N 114.937 114.937 116.631 -1.694 RESID 41 (Q): HA 4.350 4.350 4.229 0.121 RESID 41 (Q): CA 56.695 56.695 56.768 -0.073 RESID 41 (Q): CB 28.988 28.988 29.739 -0.751 RESID 41 (Q): H 8.399 8.399 8.313 0.086 RESID 42 (G): N 108.502 108.502 104.987 3.515 RESID 42 (G): CA 44.571 44.571 44.352 0.219 RESID 42 (G): H 7.892 7.892 7.611 0.281 RESID 43 (T): N 116.344 116.344 116.628 -0.284 RESID 43 (T): HA 3.749 3.749 4.874 -1.125 RESID 43 (T): CA 69.834 69.834 61.871 7.963 RESID 43 (T): CB 70.316 70.316 69.672 0.644 RESID 43 (T): H 7.762 7.762 7.918 -0.156 RESID 44 (F): N 123.688 123.688 124.857 -1.169 RESID 44 (F): HA 5.106 5.106 4.807 0.299 RESID 44 (F): CA 55.547 55.547 56.137 -0.590 RESID 44 (F): CB 41.905 41.905 42.889 -0.984 RESID 44 (F): H 9.283 9.283 8.975 0.308 RESID 45 (A): N 122.438 122.438 122.612 -0.174 RESID 45 (A): HA 4.951 4.951 4.844 0.107 RESID 45 (A): CA 50.110 50.110 50.632 -0.522 RESID 45 (A): CB 21.637 21.637 21.629 0.008 RESID 45 (A): H 9.579 9.579 9.324 0.255 RESID 46 (L): N 121.500 121.500 124.013 -2.513 RESID 46 (L): HA 5.143 5.143 5.406 -0.263 RESID 46 (L): CA 52.982 52.982 53.693 -0.711 RESID 46 (L): CB 42.418 42.418 43.681 -1.263 RESID 46 (L): H 8.472 8.472 8.812 -0.340 RESID 47 (V): N 122.125 122.125 122.242 -0.117 RESID 47 (V): HA 4.915 4.915 4.539 0.376 RESID 47 (V): CA 59.423 59.423 59.352 0.071 RESID 47 (V): CB 34.828 34.828 35.898 -1.070 RESID 47 (V): H 9.175 9.175 8.943 0.232 RESID 48 (K): N 129.000 129.000 124.024 4.976 RESID 48 (K): HA 5.198 5.198 4.911 0.287 RESID 48 (K): CA 54.726 54.726 53.750 0.976 RESID 48 (K): CB 35.033 35.033 35.851 -0.818 RESID 48 (K): H 9.675 9.675 8.826 0.849 RESID 49 (G): N 113.844 113.844 109.992 3.852 RESID 49 (G): CA 44.876 44.876 45.872 -0.996 RESID 49 (G): H 8.792 8.792 8.641 0.151 RESID 50 (A): N 123.844 123.844 120.806 3.038 RESID 50 (A): HA 3.452 3.452 3.606 -0.154 RESID 50 (A): CA 52.982 52.982 53.052 -0.070 RESID 50 (A): CB 16.950 16.950 17.060 -0.110 RESID 50 (A): H 8.963 8.963 8.461 0.502 RESID 51 (G): N 105.406 105.406 103.328 2.078 RESID 51 (G): CA 45.544 45.544 45.285 0.259 RESID 51 (G): H 8.582 8.582 8.272 0.310 RESID 52 (G): N 108.644 108.644 106.313 2.331 RESID 52 (G): CA 45.149 45.149 44.868 0.281 RESID 52 (G): H 7.692 7.692 7.889 -0.197 RESID 53 (V): N 121.656 121.656 116.598 5.058 RESID 53 (V): HA 4.587 4.587 4.675 -0.088 RESID 53 (V): CA 61.745 61.745 60.163 1.582 RESID 53 (V): CB 32.967 32.967 34.086 -1.119 RESID 53 (V): H 7.928 7.928 8.294 -0.366 RESID 54 (H): N 128.219 128.219 122.952 5.267 RESID 54 (H): HA 4.623 4.623 5.064 -0.441 RESID 54 (H): CA 54.866 54.866 53.760 1.106 RESID 54 (H): CB 34.303 34.303 33.063 1.240 RESID 54 (H): H 9.188 9.188 8.938 0.250 RESID 55 (R): N 122.125 122.125 122.494 -0.369 RESID 55 (R): HA 5.027 5.027 5.492 -0.465 RESID 55 (R): CA 55.284 55.284 54.922 0.362 RESID 55 (R): CB 30.757 30.757 32.397 -1.640 RESID 55 (R): H 8.816 8.816 8.586 0.230 RESID 56 (V): N 124.229 124.229 118.134 6.095 RESID 56 (V): HA 4.708 4.708 4.877 -0.169 RESID 56 (V): CA 60.682 60.682 60.067 0.615 RESID 56 (V): CB 35.467 35.467 36.652 -1.185 RESID 56 (V): H 9.444 9.444 8.949 0.495 RESID 57 (R): N 124.554 124.554 120.486 4.068 RESID 57 (R): HA 4.823 4.823 4.664 0.159 RESID 57 (R): CA 53.324 53.324 53.702 -0.378 RESID 57 (R): CB 33.985 33.985 33.148 0.837 RESID 57 (R): H 9.124 9.124 7.930 1.194 RESID 58 (V): N 120.250 120.250 120.797 -0.547 RESID 58 (V): HA 3.355 3.355 3.480 -0.125 RESID 58 (V): CA 65.446 65.446 65.183 0.263 RESID 58 (V): CB 30.932 30.932 31.774 -0.842 RESID 58 (V): H 8.327 8.327 8.406 -0.079 RESID 59 (G): N 117.437 117.437 116.381 1.056 RESID 59 (G): CA 44.575 44.575 44.641 -0.066 RESID 59 (G): H 9.097 9.097 8.655 0.442 RESID 60 (D): N 121.031 121.031 122.856 -1.825 RESID 60 (D): HA 4.951 4.951 4.673 0.278 RESID 60 (D): CA 54.342 54.342 55.406 -1.064 RESID 60 (D): CB 41.758 41.758 41.407 0.351 RESID 60 (D): H 7.800 7.800 7.940 -0.140 RESID 61 (Y): N 115.406 115.406 114.930 0.476 RESID 61 (Y): HA 5.590 5.590 5.346 0.244 RESID 61 (Y): CA 56.792 56.792 56.898 -0.106 RESID 61 (Y): CB 42.570 42.570 42.190 0.380 RESID 61 (Y): H 7.834 7.834 8.445 -0.611 RESID 62 (L): N 117.750 117.750 120.180 -2.430 RESID 62 (L): HA 4.301 4.301 4.968 -0.667 RESID 62 (L): CA 53.997 53.997 54.698 -0.701 RESID 62 (L): CB 46.770 46.770 47.147 -0.377 RESID 62 (L): H 9.362 9.362 8.746 0.616 RESID 63 (G): N 107.303 107.303 108.511 -1.208 RESID 63 (G): CA 44.288 44.288 45.121 -0.833 RESID 63 (G): H 7.945 7.945 8.193 -0.248 RESID 64 (R): N 113.687 113.687 120.619 -6.932 RESID 64 (R): HA 4.441 4.441 4.280 0.161 RESID 64 (R): CA 57.269 57.269 57.538 -0.269 RESID 64 (R): CB 30.746 30.746 30.529 0.217 RESID 64 (R): H 8.424 8.424 8.527 -0.103 RESID 65 (N): N 121.626 121.626 116.260 5.366 RESID 65 (N): HA 5.499 5.499 4.710 0.789 RESID 65 (N): CA 53.356 53.356 53.118 0.238 RESID 65 (N): CB 39.516 39.516 38.303 1.213 RESID 65 (N): H 9.529 9.529 8.097 1.432 RESID 66 (D): N 116.656 116.656 115.715 0.941 RESID 66 (D): HA 3.899 3.899 4.292 -0.393 RESID 66 (D): CA 54.788 54.788 55.099 -0.311 RESID 66 (D): CB 39.420 39.420 38.319 1.101 RESID 66 (D): H 9.397 9.397 7.779 1.618 RESID 67 (G): N 100.587 100.587 106.684 -6.097 RESID 67 (G): CA 48.011 48.011 45.199 2.812 RESID 67 (G): H 7.424 7.424 8.358 -0.934 RESID 68 (K): N 130.952 130.952 127.040 3.912 RESID 68 (K): HA 3.848 3.848 4.527 -0.679 RESID 68 (K): CA 54.979 54.979 55.617 -0.638 RESID 68 (K): CB 34.457 34.457 34.723 -0.266 RESID 68 (K): H 8.121 8.121 8.697 -0.576 RESID 69 (V): N 126.813 126.813 125.062 1.751 RESID 69 (V): HA 4.112 4.112 3.925 0.187 RESID 69 (V): CA 63.283 63.283 63.400 -0.117 RESID 69 (V): CB 30.734 30.734 31.183 -0.449 RESID 69 (V): H 9.113 9.113 8.254 0.859 RESID 70 (V): N 122.594 122.594 124.366 -1.772 RESID 70 (V): HA 4.605 4.605 4.584 0.021 RESID 70 (V): CA 60.897 60.897 61.947 -1.050 RESID 70 (V): CB 32.643 32.643 33.721 -1.077 RESID 70 (V): H 8.968 8.968 8.562 0.406 RESID 71 (G): N 110.562 110.562 109.376 1.186 RESID 71 (G): CA 46.199 46.199 44.333 1.866 RESID 71 (G): H 7.638 7.638 8.102 -0.464 RESID 72 (I): N 123.063 123.063 121.905 1.158 RESID 72 (I): HA 4.459 4.459 4.255 0.204 RESID 72 (I): CA 61.374 61.374 60.778 0.596 RESID 72 (I): CB 42.381 42.381 41.117 1.264 RESID 72 (I): H 8.404 8.404 8.418 -0.014 RESID 73 (S): N 123.531 123.531 120.564 2.967 RESID 73 (S): HA 4.723 4.723 4.902 -0.179 RESID 73 (S): CA 56.220 56.220 56.954 -0.734 RESID 73 (S): CB 65.450 65.450 66.594 -1.145 RESID 73 (S): H 8.801 8.801 8.477 0.324 RESID 74 (E): N 116.656 116.656 117.723 -1.067 RESID 74 (E): HA 4.304 4.304 4.310 -0.006 RESID 74 (E): CA 55.730 55.730 57.038 -1.308 RESID 74 (E): CB 29.102 29.102 29.941 -0.839 RESID 74 (E): H 8.537 8.537 8.607 -0.070 RESID 75 (G): N 102.989 102.989 105.635 -2.646 RESID 75 (G): CA 45.018 45.018 45.213 -0.195 RESID 75 (G): H 8.124 8.124 8.090 0.034 RESID 76 (K): N 120.094 120.094 117.041 3.053 RESID 76 (K): HA 5.261 5.261 5.156 0.105 RESID 76 (K): CA 56.601 56.601 55.085 1.516 RESID 76 (K): CB 35.411 35.411 35.093 0.319 RESID 76 (K): H 7.546 7.546 7.535 0.011 RESID 77 (I): N 121.344 121.344 119.936 1.408 RESID 77 (I): HA 4.550 4.550 4.480 0.070 RESID 77 (I): CA 59.847 59.847 60.799 -0.952 RESID 77 (I): CB 41.616 41.616 41.967 -0.351 RESID 77 (I): H 8.776 8.776 8.433 0.343 RESID 78 (D): N 126.813 126.813 128.428 -1.615 RESID 78 (D): HA 5.201 5.201 5.142 0.059 RESID 78 (D): CA 54.120 54.120 54.332 -0.212 RESID 78 (D): CB 42.952 42.952 41.997 0.955 RESID 78 (D): H 8.964 8.964 8.330 0.634 RESID 79 (V): N 124.156 124.156 117.595 6.561 RESID 79 (V): HA 5.179 5.179 5.106 0.073 RESID 79 (V): CA 59.274 59.274 60.246 -0.972 RESID 79 (V): CB 36.079 36.079 36.260 -0.181 RESID 79 (V): H 9.060 9.060 9.065 -0.005 RESID 80 (I): N 126.656 126.656 123.853 2.803 RESID 80 (I): HA 4.495 4.495 4.404 0.091 RESID 80 (I): CA 61.183 61.183 59.590 1.593 RESID 80 (I): CB 39.287 39.287 37.542 1.745 RESID 80 (I): H 8.812 8.812 8.845 -0.033 RESID 81 (E): N 126.656 126.656 127.896 -1.240 RESID 81 (E): HA 4.622 4.622 4.889 -0.267 RESID 81 (E): CA 55.074 55.074 54.770 0.304 RESID 81 (E): CB 32.643 32.643 33.263 -0.620 RESID 81 (E): H 8.283 8.283 8.698 -0.415 RESID 82 (I): N 120.094 120.094 120.823 -0.729 RESID 82 (I): HA 5.033 5.033 5.005 0.028 RESID 82 (I): CA 60.228 60.228 58.785 1.444 RESID 82 (I): CB 39.038 39.038 38.430 0.608 RESID 82 (I): H 8.252 8.252 8.502 -0.250 RESID 83 (V): N 120.094 120.094 119.968 0.126 RESID 83 (V): HA 5.222 5.222 5.145 0.077 RESID 83 (V): CA 57.223 57.223 57.832 -0.609 RESID 83 (V): CB 33.593 33.593 34.485 -0.892 RESID 83 (V): H 9.201 9.201 9.063 0.138 RESID 84 (P): HA 4.375 4.375 4.187 0.188 RESID 84 (P): CA 62.042 62.042 62.658 -0.617 RESID 84 (P): CB 31.857 31.857 32.184 -0.328 RESID 85 (D): N 120.250 120.250 120.780 -0.530 RESID 85 (D): HA 4.505 4.505 4.569 -0.064 RESID 85 (D): CA 52.497 52.497 53.744 -1.247 RESID 85 (D): CB 41.234 41.234 41.803 -0.569 RESID 85 (D): H 8.083 8.083 8.512 -0.429 RESID 86 (G): N 109.156 109.156 107.523 1.633 RESID 86 (G): CA 45.052 45.052 45.461 -0.409 RESID 86 (G): H 8.160 8.160 8.520 -0.360 RESID 87 (E): N 120.719 120.719 119.978 0.741 RESID 87 (E): HA 4.441 4.441 4.475 -0.034 RESID 87 (E): CA 54.979 54.979 56.068 -1.089 RESID 87 (E): CB 30.162 30.162 30.440 -0.278 RESID 87 (E): H 8.663 8.663 8.528 0.135 RESID 88 (G): N 109.312 109.312 107.201 2.111 RESID 88 (G): CA 44.765 44.765 44.563 0.202 RESID 88 (G): H 8.417 8.417 7.932 0.485 RESID 89 (N): N 119.625 119.625 118.704 0.921 RESID 89 (N): HA 4.997 4.997 4.730 0.267 RESID 89 (N): CA 50.970 50.970 52.685 -1.715 RESID 89 (N): CB 40.088 40.088 39.656 0.432 RESID 89 (N): H 8.331 8.331 7.767 0.564 RESID 90 (W): N 121.188 121.188 119.291 1.897 RESID 90 (W): HA 5.161 5.161 5.198 -0.037 RESID 90 (W): CA 56.770 56.770 56.739 0.031 RESID 90 (W): CB 32.261 32.261 31.663 0.598 RESID 90 (W): H 8.538 8.538 8.375 0.163 RESID 91 (L): N 121.031 121.031 119.334 1.697 RESID 91 (L): HA 4.815 4.815 4.798 0.017 RESID 91 (L): CA 53.356 53.356 53.283 0.073 RESID 91 (L): CB 45.243 45.243 47.016 -1.773 RESID 91 (L): H 9.518 9.518 9.081 0.437 RESID 92 (E): N 119.156 119.156 121.377 -2.221 RESID 92 (E): HA 5.052 5.052 4.734 0.318 RESID 92 (E): CA 55.360 55.360 56.054 -0.694 RESID 92 (E): CB 31.402 31.402 30.710 0.692 RESID 92 (E): H 8.490 8.490 8.589 -0.099 RESID 93 (R): N 124.938 124.938 121.570 3.368 RESID 93 (R): HA 5.064 5.064 4.781 0.283 RESID 93 (R): CA 52.694 52.694 53.244 -0.550 RESID 93 (R): CB 34.161 34.161 32.782 1.379 RESID 93 (R): H 9.283 9.283 8.655 0.628 RESID 94 (P): HA 5.243 5.243 4.773 0.470 RESID 94 (P): CA 62.253 62.253 62.915 -0.662 RESID 94 (P): CB 32.574 32.574 31.149 1.425 RESID 95 (R): N 120.416 120.416 125.274 -4.858 RESID 95 (R): HA 4.696 4.696 4.633 0.063 RESID 95 (R): CA 54.623 54.623 54.982 -0.359 RESID 95 (R): CB 33.392 33.392 33.554 -0.162 RESID 95 (R): H 9.115 9.115 8.700 0.415 RESID 96 (S): N 115.719 115.719 118.758 -3.039 RESID 96 (S): HA 5.781 5.781 5.373 0.408 RESID 96 (S): CA 56.824 56.824 56.904 -0.080 RESID 96 (S): CB 65.906 65.906 64.516 1.390 RESID 96 (S): H 8.676 8.676 8.614 0.062 RESID 97 (L): N 126.188 126.188 127.588 -1.400 RESID 97 (L): HA 4.873 4.873 4.654 0.219 RESID 97 (L): CA 55.034 55.034 54.052 0.982 RESID 97 (L): CB 42.931 42.931 41.169 1.762 RESID 97 (L): H 9.030 9.030 9.058 -0.028 RESID 98 (T): N 113.687 113.687 114.621 -0.934 RESID 98 (T): HA 4.869 4.869 4.619 0.250 RESID 98 (T): CA 60.265 60.265 60.541 -0.276 RESID 98 (T): CB 70.650 70.650 70.428 0.222 RESID 98 (T): H 8.410 8.410 8.174 0.236 RESID 99 (L): N 126.344 126.344 124.168 2.176 RESID 99 (L): HA 4.085 4.085 3.924 0.161 RESID 99 (L): CA 55.771 55.771 56.828 -1.057 RESID 99 (L): CB 43.053 43.053 42.369 0.684 RESID 99 (L): H 7.806 7.806 8.302 -0.496 RESID 100 (K): N 128.063 128.063 124.014 4.049 RESID 100 (K): HA 4.395 4.395 3.916 0.479 RESID 100 (K): CA 55.915 55.915 56.955 -1.040 RESID 100 (K): CB 33.060 33.060 30.724 2.336 RESID 100 (K): H 8.816 8.816 8.515 0.301 RESID 101 (E): N 123.531 123.531 119.196 4.335 RESID 101 (E): HA 3.989 3.989 4.177 -0.188 RESID 101 (E): CA 55.970 55.970 56.801 -0.831 RESID 101 (E): CB 30.589 30.589 30.528 0.061 RESID 101 (E): H 8.323 8.323 7.853 0.470 RESID 102 (R): N 122.965 122.965 120.718 2.247 RESID 102 (R): HA 4.367 4.367 4.543 -0.176 RESID 102 (R): CA 55.774 55.774 56.152 -0.378 RESID 102 (R): CB 30.559 30.559 31.154 -0.595 RESID 102 (R): H 8.414 8.414 8.539 -0.125 RESID 103 (S): N 117.435 117.435 116.508 0.927 RESID 103 (S): HA 4.431 4.431 4.655 -0.224 RESID 103 (S): CA 58.079 58.079 58.038 0.041 RESID 103 (S): CB 63.554 63.554 65.315 -1.761 RESID 103 (S): H 8.423 8.423 8.294 0.129 RESID 104 (L): N 124.423 124.423 123.722 0.701 RESID 104 (L): HA 4.324 4.324 4.362 -0.038 RESID 104 (L): CA 55.124 55.124 54.496 0.628 RESID 104 (L): CB 41.989 41.989 42.097 -0.108 RESID 104 (L): H 8.369 8.369 8.471 -0.102 RESID 105 (E): N 120.875 120.875 122.678 -1.803 RESID 105 (E): HA 4.014 4.014 4.147 -0.133 RESID 105 (E): CA 57.945 57.945 56.112 1.833 RESID 105 (E): CB 29.846 29.846 29.652 0.194 RESID 105 (E): H 8.249 8.249 8.423 -0.174 RESID 106 (H): N 120.719 120.719 123.218 -2.499 RESID 106 (H): CA 56.608 56.608 54.470 2.138 RESID 106 (H): CB 32.448 32.448 31.372 1.076 RESID 106 (H): H 8.274 8.274 8.311 -0.037 RESID 107 (H): HA 4.586 4.586 4.761 -0.175 RESID 107 (H): CA 55.804 55.804 55.815 -0.011 RESID 107 (H): CB 30.424 30.424 29.300 1.124 RESID 108 (H): N 125.843 125.843 121.440 4.403 RESID 108 (H): CA 57.105 57.105 55.875 1.230 RESID 108 (H): CB 30.424 30.424 30.340 0.084 RESID 108 (H): H 7.941 7.941 8.699 -0.758 N HA C CA CB H RESID 3 (T): -0.574 -0.144 ----- 0.527 -0.814 0.302 RESID 4 (V): 3.502 0.344 ----- -0.158 1.156 -0.014 RESID 5 (R): 6.516 0.060 ----- 0.691 0.762 0.645 RESID 6 (Q): 1.757 ----- ----- -0.670 0.162 0.661 RESID 7 (K): ----- -0.877 ----- -0.295 -4.969 ----- RESID 8 (G): ----- ----- ----- -0.604 ----- -0.559 RESID 9 (N): 0.320 -0.211 ----- 0.229 -0.343 0.228 RESID 10 (K): 5.342 0.314 ----- -1.159 1.125 0.091 RESID 11 (V): 11.661 -0.315 ----- 1.854 -1.533 0.993 RESID 12 (I): 3.618 -0.188 ----- -0.165 -0.518 -0.267 RESID 13 (K): -2.302 -0.559 ----- 0.307 -1.632 -0.771 RESID 14 (P): ----- -0.363 ----- -0.218 -0.181 ----- RESID 15 (D): 0.725 -0.185 ----- -0.148 -1.262 0.215 RESID 16 (E): 7.302 -0.212 ----- 1.320 -0.640 0.309 RESID 17 (T): 0.707 -0.021 ----- -0.129 0.011 0.610 RESID 18 (R): 1.658 -0.200 ----- -0.059 0.067 -0.886 RESID 19 (V): 7.277 -0.215 ----- -0.729 -1.174 0.331 RESID 20 (K): 5.189 -0.619 ----- 1.889 0.555 0.249 RESID 21 (Q): -0.556 0.298 ----- -0.215 -0.229 1.597 RESID 22 (F): 6.344 0.042 ----- 0.582 -0.114 0.709 RESID 23 (L): -1.689 -0.100 ----- 0.313 0.160 1.204 RESID 24 (E): -0.572 0.410 ----- -0.588 -0.047 0.440 RESID 25 (G): -1.306 ----- ----- 0.068 ----- 0.316 RESID 26 (F): -2.602 -0.273 ----- -0.031 2.202 -0.781 RESID 27 (N): 0.888 -0.056 ----- -0.951 -1.077 0.222 RESID 28 (I): 7.691 -0.157 ----- 1.916 0.494 1.345 RESID 29 (E): 0.858 0.171 ----- -0.300 -1.103 0.444 RESID 30 (T): -3.533 0.292 ----- -1.474 1.143 -0.345 RESID 31 (F): -0.700 0.650 ----- -0.251 0.222 0.271 RESID 32 (E): -0.948 -0.047 ----- -0.491 1.190 -0.621 RESID 33 (M): 2.337 0.426 ----- -0.850 -0.743 0.506 RESID 34 (V): -7.257 0.331 ----- 0.105 -1.353 0.389 RESID 35 (G): 0.116 ----- ----- -0.609 ----- -0.489 RESID 36 (T): -2.338 0.543 ----- -0.904 0.862 0.223 RESID 37 (L): -1.994 -0.083 ----- 0.892 1.831 0.275 RESID 38 (S): 1.662 0.411 ----- -1.262 0.774 0.119 RESID 39 (N): -0.766 ----- ----- -1.340 -0.748 0.347 RESID 40 (A): ----- 0.046 ----- 0.075 -0.038 ----- RESID 41 (Q): -1.694 0.121 ----- -0.073 -0.751 0.086 RESID 42 (G): 3.515 ----- ----- 0.219 ----- 0.281 RESID 43 (T): -0.284 -1.125 ----- 7.963 0.644 -0.156 RESID 44 (F): -1.169 0.299 ----- -0.590 -0.984 0.308 RESID 45 (A): -0.174 0.107 ----- -0.522 0.008 0.255 RESID 46 (L): -2.513 -0.263 ----- -0.711 -1.263 -0.340 RESID 47 (V): -0.117 0.376 ----- 0.071 -1.070 0.232 RESID 48 (K): 4.976 0.287 ----- 0.976 -0.818 0.849 RESID 49 (G): 3.852 ----- ----- -0.996 ----- 0.151 RESID 50 (A): 3.038 -0.154 ----- -0.070 -0.110 0.502 RESID 51 (G): 2.078 ----- ----- 0.259 ----- 0.310 RESID 52 (G): 2.331 ----- ----- 0.281 ----- -0.197 RESID 53 (V): 5.058 -0.088 ----- 1.582 -1.119 -0.366 RESID 54 (H): 5.267 -0.441 ----- 1.106 1.240 0.250 RESID 55 (R): -0.369 -0.465 ----- 0.362 -1.640 0.230 RESID 56 (V): 6.095 -0.169 ----- 0.615 -1.185 0.495 RESID 57 (R): 4.068 0.159 ----- -0.378 0.837 1.194 RESID 58 (V): -0.547 -0.125 ----- 0.263 -0.842 -0.079 RESID 59 (G): 1.056 ----- ----- -0.066 ----- 0.442 RESID 60 (D): -1.825 0.278 ----- -1.064 0.351 -0.140 RESID 61 (Y): 0.476 0.244 ----- -0.106 0.380 -0.611 RESID 62 (L): -2.430 -0.667 ----- -0.701 -0.377 0.616 RESID 63 (G): -1.208 ----- ----- -0.833 ----- -0.248 RESID 64 (R): -6.932 0.161 ----- -0.269 0.217 -0.103 RESID 65 (N): 5.366 0.789 ----- 0.238 1.213 1.432 RESID 66 (D): 0.941 -0.393 ----- -0.311 1.101 1.618 RESID 67 (G): -6.097 ----- ----- 2.812 ----- -0.934 RESID 68 (K): 3.912 -0.679 ----- -0.638 -0.266 -0.576 RESID 69 (V): 1.751 0.187 ----- -0.117 -0.449 0.859 RESID 70 (V): -1.772 0.021 ----- -1.050 -1.077 0.406 RESID 71 (G): 1.186 ----- ----- 1.866 ----- -0.464 RESID 72 (I): 1.158 0.204 ----- 0.596 1.264 -0.014 RESID 73 (S): 2.967 -0.179 ----- -0.734 -1.145 0.324 RESID 74 (E): -1.067 -0.006 ----- -1.308 -0.839 -0.070 RESID 75 (G): -2.646 ----- ----- -0.195 ----- 0.034 RESID 76 (K): 3.053 0.105 ----- 1.516 0.319 0.011 RESID 77 (I): 1.408 0.070 ----- -0.952 -0.351 0.343 RESID 78 (D): -1.615 0.059 ----- -0.212 0.955 0.634 RESID 79 (V): 6.561 0.073 ----- -0.972 -0.181 -0.005 RESID 80 (I): 2.803 0.091 ----- 1.593 1.745 -0.033 RESID 81 (E): -1.240 -0.267 ----- 0.304 -0.620 -0.415 RESID 82 (I): -0.729 0.028 ----- 1.444 0.608 -0.250 RESID 83 (V): 0.126 0.077 ----- -0.609 -0.892 0.138 RESID 84 (P): ----- 0.188 ----- -0.617 -0.328 ----- RESID 85 (D): -0.530 -0.064 ----- -1.247 -0.569 -0.429 RESID 86 (G): 1.633 ----- ----- -0.409 ----- -0.360 RESID 87 (E): 0.741 -0.034 ----- -1.089 -0.278 0.135 RESID 88 (G): 2.111 ----- ----- 0.202 ----- 0.485 RESID 89 (N): 0.921 0.267 ----- -1.715 0.432 0.564 RESID 90 (W): 1.897 -0.037 ----- 0.031 0.598 0.163 RESID 91 (L): 1.697 0.017 ----- 0.073 -1.773 0.437 RESID 92 (E): -2.221 0.318 ----- -0.694 0.692 -0.099 RESID 93 (R): 3.368 0.283 ----- -0.550 1.379 0.628 RESID 94 (P): ----- 0.470 ----- -0.662 1.425 ----- RESID 95 (R): -4.858 0.063 ----- -0.359 -0.162 0.415 RESID 96 (S): -3.039 0.408 ----- -0.080 1.390 0.062 RESID 97 (L): -1.400 0.219 ----- 0.982 1.762 -0.028 RESID 98 (T): -0.934 0.250 ----- -0.276 0.222 0.236 RESID 99 (L): 2.176 0.161 ----- -1.057 0.684 -0.496 RESID 100 (K): 4.049 0.479 ----- -1.040 2.336 0.301 RESID 101 (E): 4.335 -0.188 ----- -0.831 0.061 0.470 RESID 102 (R): 2.247 -0.176 ----- -0.378 -0.595 -0.125 RESID 103 (S): 0.927 -0.224 ----- 0.041 -1.761 0.129 RESID 104 (L): 0.701 -0.038 ----- 0.628 -0.108 -0.102 RESID 105 (E): -1.803 -0.133 ----- 1.833 0.194 -0.174 RESID 106 (H): -2.499 ----- ----- 2.138 1.076 -0.037 RESID 107 (H): ----- -0.175 ----- -0.011 1.124 ----- RESID 108 (H): 4.403 ----- ----- 1.230 0.084 -0.758 DATA CS_STAT_INFO N RMS: 3.397 ppm Count: 99 Average Difference: -1.019 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 117 Average Difference: -0.013 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 107 Average Difference: -0.040 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.083 ppm Count: 93 Average Difference: 0.027 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 100 Average Difference: -0.167 +/- 0.512 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.546 -0.171 RESID 2 (L): CA 55.350 55.350 54.306 1.044 RESID 2 (L): CB 42.048 42.048 42.963 -0.915 RESID 3 (T): N 114.937 114.937 117.168 -2.231 RESID 3 (T): HA 4.205 4.205 4.178 0.027 RESID 3 (T): CA 62.493 62.493 63.562 -1.069 RESID 3 (T): CB 69.391 69.391 69.191 0.200 RESID 3 (T): H 8.316 8.316 8.223 0.093 RESID 4 (V): N 122.438 122.438 124.940 -2.502 RESID 4 (V): HA 4.068 4.068 4.176 -0.108 RESID 4 (V): CA 62.493 62.493 61.484 1.009 RESID 4 (V): CB 32.358 32.358 34.898 -2.541 RESID 4 (V): H 7.953 7.953 8.264 -0.311 RESID 5 (R): N 124.781 124.781 124.040 0.741 RESID 5 (R): HA 4.350 4.350 4.643 -0.293 RESID 5 (R): CA 55.842 55.842 55.119 0.723 RESID 5 (R): CB 30.643 30.643 30.628 0.014 RESID 5 (R): H 8.319 8.319 8.361 -0.042 RESID 6 (Q): N 121.656 121.656 122.954 -1.298 RESID 6 (Q): CA 55.842 55.842 55.046 0.796 RESID 6 (Q): CB 29.189 29.189 30.783 -1.594 RESID 6 (Q): H 8.373 8.373 8.442 -0.069 RESID 7 (K): HA 3.809 3.809 4.589 -0.780 RESID 7 (K): CA 54.832 54.832 56.305 -1.473 RESID 7 (K): CB 30.063 30.063 33.764 -3.701 RESID 8 (G): CA 44.729 44.729 44.844 -0.115 RESID 8 (G): H 8.407 8.407 8.183 0.224 RESID 9 (N): N 118.812 118.812 118.796 0.016 RESID 9 (N): HA 4.716 4.716 4.741 -0.025 RESID 9 (N): CA 52.883 52.883 53.300 -0.417 RESID 9 (N): CB 38.892 38.892 39.358 -0.466 RESID 9 (N): H 8.337 8.337 8.439 -0.102 RESID 10 (K): N 122.131 122.131 119.408 2.723 RESID 10 (K): HA 4.332 4.332 4.163 0.169 RESID 10 (K): CA 55.970 55.970 56.730 -0.760 RESID 10 (K): CB 32.574 32.574 33.214 -0.640 RESID 10 (K): H 8.253 8.253 8.328 -0.075 RESID 11 (V): N 123.026 123.026 118.714 4.312 RESID 11 (V): HA 4.136 4.136 4.351 -0.215 RESID 11 (V): CA 62.005 62.005 61.251 0.754 RESID 11 (V): CB 32.822 32.822 34.448 -1.626 RESID 11 (V): H 8.428 8.428 8.280 0.148 RESID 12 (I): N 127.174 127.174 123.716 3.458 RESID 12 (I): HA 4.104 4.104 4.053 0.051 RESID 12 (I): CA 60.002 60.002 61.720 -1.718 RESID 12 (I): CB 37.733 37.733 37.875 -0.142 RESID 12 (I): H 8.345 8.345 8.452 -0.107 RESID 13 (K): N 122.906 122.906 127.454 -4.548 RESID 13 (K): HA 3.817 3.817 4.367 -0.550 RESID 13 (K): CA 53.957 53.957 55.318 -1.361 RESID 13 (K): CB 32.517 32.517 31.909 0.608 RESID 13 (K): H 7.662 7.662 8.318 -0.656 RESID 14 (P): HA 3.925 3.925 4.207 -0.282 RESID 14 (P): CA 62.537 62.537 62.967 -0.430 RESID 14 (P): CB 31.593 31.593 31.803 -0.210 RESID 15 (D): N 121.969 121.969 120.778 1.191 RESID 15 (D): HA 4.523 4.523 4.760 -0.237 RESID 15 (D): CA 52.974 52.974 52.484 0.490 RESID 15 (D): CB 40.470 40.470 43.238 -2.768 RESID 15 (D): H 8.607 8.607 8.072 0.535 RESID 16 (E): N 126.813 126.813 118.692 8.121 RESID 16 (E): HA 4.192 4.192 4.303 -0.111 RESID 16 (E): CA 57.651 57.651 57.268 0.383 RESID 16 (E): CB 29.207 29.207 30.185 -0.978 RESID 16 (E): H 9.032 9.032 8.449 0.583 RESID 17 (T): N 110.875 110.875 114.721 -3.846 RESID 17 (T): HA 4.313 4.313 4.028 0.285 RESID 17 (T): CA 61.660 61.660 63.870 -2.210 RESID 17 (T): CB 69.392 69.392 69.047 0.345 RESID 17 (T): H 8.453 8.453 8.014 0.439 RESID 18 (R): N 124.313 124.313 120.214 4.099 RESID 18 (R): HA 4.107 4.107 4.162 -0.055 RESID 18 (R): CA 55.933 55.933 56.024 -0.091 RESID 18 (R): CB 31.021 31.021 30.604 0.417 RESID 18 (R): H 6.969 6.969 7.531 -0.562 RESID 19 (V): N 127.750 127.750 119.637 8.113 RESID 19 (V): HA 3.793 3.793 3.982 -0.189 RESID 19 (V): CA 62.530 62.530 63.425 -0.895 RESID 19 (V): CB 31.021 31.021 32.221 -1.200 RESID 19 (V): H 8.494 8.494 8.170 0.324 RESID 20 (K): N 129.005 129.005 126.946 2.059 RESID 20 (K): HA 4.082 4.082 4.569 -0.487 RESID 20 (K): CA 56.797 56.797 54.742 2.055 RESID 20 (K): CB 33.025 33.025 31.817 1.208 RESID 20 (K): H 8.406 8.406 8.149 0.257 RESID 21 (Q): N 122.125 122.125 121.715 0.410 RESID 21 (Q): HA 4.431 4.431 4.601 -0.170 RESID 21 (Q): CA 56.697 56.697 55.504 1.193 RESID 21 (Q): CB 29.207 29.207 29.626 -0.419 RESID 21 (Q): H 9.783 9.783 8.327 1.456 RESID 22 (F): N 126.785 126.785 119.434 7.351 RESID 22 (F): HA 4.292 4.292 4.474 -0.182 RESID 22 (F): CA 61.906 61.906 60.486 1.420 RESID 22 (F): CB 39.105 39.105 39.343 -0.238 RESID 22 (F): H 9.214 9.214 8.594 0.620 RESID 23 (L): N 115.846 115.846 118.820 -2.974 RESID 23 (L): HA 4.120 4.120 4.180 -0.060 RESID 23 (L): CA 56.358 56.358 56.315 0.043 RESID 23 (L): CB 40.097 40.097 40.490 -0.393 RESID 23 (L): H 9.173 9.173 8.211 0.962 RESID 24 (E): N 117.032 117.032 119.303 -2.271 RESID 24 (E): HA 4.811 4.811 4.400 0.411 RESID 24 (E): CA 56.655 56.655 58.552 -1.897 RESID 24 (E): CB 29.298 29.298 29.201 0.097 RESID 24 (E): H 7.789 7.789 8.771 -0.982 RESID 25 (G): N 105.050 105.050 105.837 -0.787 RESID 25 (G): CA 44.407 44.407 44.833 -0.426 RESID 25 (G): H 7.640 7.640 7.382 0.258 RESID 26 (F): N 115.467 115.467 118.622 -3.155 RESID 26 (F): HA 4.504 4.504 4.697 -0.193 RESID 26 (F): CA 55.527 55.527 56.138 -0.611 RESID 26 (F): CB 43.117 43.117 41.376 1.741 RESID 26 (F): H 6.508 6.508 7.480 -0.972 RESID 27 (N): N 118.006 118.006 116.484 1.522 RESID 27 (N): HA 4.488 4.488 4.673 -0.185 RESID 27 (N): CA 53.029 53.029 53.955 -0.926 RESID 27 (N): CB 37.718 37.718 39.786 -2.068 RESID 27 (N): H 8.788 8.788 8.405 0.383 RESID 28 (I): N 129.126 129.126 122.570 6.556 RESID 28 (I): HA 3.688 3.688 3.739 -0.051 RESID 28 (I): CA 63.907 63.907 61.875 2.032 RESID 28 (I): CB 39.043 39.043 38.468 0.575 RESID 28 (I): H 9.557 9.557 8.635 0.922 RESID 29 (E): N 120.068 120.068 119.080 0.988 RESID 29 (E): HA 4.229 4.229 4.072 0.157 RESID 29 (E): CA 58.347 58.347 58.614 -0.267 RESID 29 (E): CB 28.129 28.129 29.450 -1.321 RESID 29 (E): H 9.064 9.064 8.610 0.454 RESID 30 (T): N 109.404 109.404 111.382 -1.978 RESID 30 (T): HA 4.303 4.303 4.058 0.245 RESID 30 (T): CA 62.079 62.079 63.319 -1.240 RESID 30 (T): CB 69.583 69.583 68.333 1.250 RESID 30 (T): H 7.789 7.789 7.961 -0.172 RESID 31 (F): N 120.250 120.250 120.319 -0.069 RESID 31 (F): HA 5.426 5.426 4.640 0.786 RESID 31 (F): CA 55.456 55.456 56.704 -1.248 RESID 31 (F): CB 39.993 39.993 40.148 -0.155 RESID 31 (F): H 7.236 7.236 6.986 0.250 RESID 32 (E): N 118.531 118.531 118.396 0.135 RESID 32 (E): HA 4.787 4.787 4.610 0.177 RESID 32 (E): CA 53.929 53.929 54.759 -0.830 RESID 32 (E): CB 33.693 33.693 31.862 1.831 RESID 32 (E): H 8.644 8.644 9.255 -0.611 RESID 33 (M): N 127.438 127.438 127.326 0.112 RESID 33 (M): HA 4.643 4.643 4.187 0.456 RESID 33 (M): CA 56.411 56.411 57.264 -0.853 RESID 33 (M): CB 32.050 32.050 33.116 -1.066 RESID 33 (M): H 9.679 9.679 9.147 0.532 RESID 34 (V): N 119.176 119.176 126.005 -6.829 RESID 34 (V): HA 4.774 4.774 4.547 0.227 RESID 34 (V): CA 60.996 60.996 61.691 -0.695 RESID 34 (V): CB 32.849 32.849 33.493 -0.644 RESID 34 (V): H 8.897 8.897 8.567 0.330 RESID 35 (G): N 108.249 108.249 107.899 0.350 RESID 35 (G): CA 45.184 45.184 45.854 -0.670 RESID 35 (G): H 7.589 7.589 7.996 -0.407 RESID 36 (T): N 110.562 110.562 112.597 -2.035 RESID 36 (T): HA 5.088 5.088 4.590 0.498 RESID 36 (T): CA 60.060 60.060 60.581 -0.521 RESID 36 (T): CB 72.335 72.335 72.070 0.265 RESID 36 (T): H 8.300 8.300 8.061 0.239 RESID 37 (L): N 122.334 122.334 124.058 -1.724 RESID 37 (L): HA 4.705 4.705 4.917 -0.212 RESID 37 (L): CA 54.521 54.521 53.445 1.076 RESID 37 (L): CB 46.315 46.315 45.529 0.786 RESID 37 (L): H 8.886 8.886 8.828 0.058 RESID 38 (S): N 119.156 119.156 118.810 0.346 RESID 38 (S): HA 5.489 5.489 5.566 -0.077 RESID 38 (S): CA 56.819 56.819 57.115 -0.297 RESID 38 (S): CB 64.655 64.655 64.729 -0.074 RESID 38 (S): H 8.694 8.694 8.551 0.143 RESID 39 (N): N 124.156 124.156 123.118 1.038 RESID 39 (N): CA 51.804 51.804 53.146 -1.342 RESID 39 (N): CB 38.863 38.863 39.278 -0.415 RESID 39 (N): H 9.068 9.068 8.788 0.280 RESID 40 (A): HA 4.167 4.167 4.111 0.056 RESID 40 (A): CA 54.726 54.726 54.609 0.117 RESID 40 (A): CB 18.211 18.211 18.345 -0.134 RESID 41 (Q): N 114.937 114.937 116.917 -1.980 RESID 41 (Q): HA 4.350 4.350 4.213 0.137 RESID 41 (Q): CA 56.695 56.695 56.801 -0.106 RESID 41 (Q): CB 28.988 28.988 29.726 -0.738 RESID 41 (Q): H 8.399 8.399 8.197 0.202 RESID 42 (G): N 108.502 108.502 105.458 3.044 RESID 42 (G): CA 44.571 44.571 44.619 -0.048 RESID 42 (G): H 7.892 7.892 7.698 0.194 RESID 43 (T): N 116.344 116.344 117.384 -1.040 RESID 43 (T): HA 3.749 3.749 5.201 -1.452 RESID 43 (T): CA 69.834 69.834 61.867 7.968 RESID 43 (T): CB 70.316 70.316 69.036 1.280 RESID 43 (T): H 7.762 7.762 7.855 -0.093 RESID 44 (F): N 123.688 123.688 125.326 -1.638 RESID 44 (F): HA 5.106 5.106 4.683 0.423 RESID 44 (F): CA 55.547 55.547 56.171 -0.624 RESID 44 (F): CB 41.905 41.905 41.902 0.003 RESID 44 (F): H 9.283 9.283 9.206 0.077 RESID 45 (A): N 122.438 122.438 122.870 -0.432 RESID 45 (A): HA 4.951 4.951 4.843 0.108 RESID 45 (A): CA 50.110 50.110 50.665 -0.555 RESID 45 (A): CB 21.637 21.637 21.322 0.315 RESID 45 (A): H 9.579 9.579 9.264 0.315 RESID 46 (L): N 121.500 121.500 125.019 -3.519 RESID 46 (L): HA 5.143 5.143 5.215 -0.072 RESID 46 (L): CA 52.982 52.982 53.775 -0.793 RESID 46 (L): CB 42.418 42.418 42.952 -0.534 RESID 46 (L): H 8.472 8.472 8.898 -0.426 RESID 47 (V): N 122.125 122.125 123.796 -1.671 RESID 47 (V): HA 4.915 4.915 4.440 0.475 RESID 47 (V): CA 59.423 59.423 59.755 -0.332 RESID 47 (V): CB 34.828 34.828 35.928 -1.100 RESID 47 (V): H 9.175 9.175 8.878 0.297 RESID 48 (K): N 129.000 129.000 123.971 5.029 RESID 48 (K): HA 5.198 5.198 5.047 0.151 RESID 48 (K): CA 54.726 54.726 53.724 1.002 RESID 48 (K): CB 35.033 35.033 35.668 -0.635 RESID 48 (K): H 9.675 9.675 8.607 1.068 RESID 49 (G): N 113.844 113.844 111.192 2.652 RESID 49 (G): CA 44.876 44.876 45.552 -0.676 RESID 49 (G): H 8.792 8.792 8.238 0.554 RESID 50 (A): N 123.844 123.844 123.915 -0.071 RESID 50 (A): HA 3.452 3.452 3.955 -0.503 RESID 50 (A): CA 52.982 52.982 53.462 -0.480 RESID 50 (A): CB 16.950 16.950 16.674 0.276 RESID 50 (A): H 8.963 8.963 8.610 0.353 RESID 51 (G): N 105.406 105.406 110.731 -5.325 RESID 51 (G): CA 45.544 45.544 44.987 0.557 RESID 51 (G): H 8.582 8.582 8.519 0.063 RESID 52 (G): N 108.644 108.644 109.261 -0.617 RESID 52 (G): CA 45.149 45.149 45.204 -0.055 RESID 52 (G): H 7.692 7.692 8.399 -0.707 RESID 53 (V): N 121.656 121.656 121.392 0.264 RESID 53 (V): HA 4.587 4.587 4.774 -0.187 RESID 53 (V): CA 61.745 61.745 59.100 2.645 RESID 53 (V): CB 32.967 32.967 33.751 -0.784 RESID 53 (V): H 7.928 7.928 8.052 -0.124 RESID 54 (H): N 128.219 128.219 123.927 4.292 RESID 54 (H): HA 4.623 4.623 4.938 -0.315 RESID 54 (H): CA 54.866 54.866 54.050 0.816 RESID 54 (H): CB 34.303 34.303 32.453 1.849 RESID 54 (H): H 9.188 9.188 8.821 0.367 RESID 55 (R): N 122.125 122.125 125.318 -3.193 RESID 55 (R): HA 5.027 5.027 5.199 -0.172 RESID 55 (R): CA 55.284 55.284 55.384 -0.100 RESID 55 (R): CB 30.757 30.757 31.422 -0.665 RESID 55 (R): H 8.816 8.816 8.715 0.101 RESID 56 (V): N 124.229 124.229 118.309 5.920 RESID 56 (V): HA 4.708 4.708 4.964 -0.256 RESID 56 (V): CA 60.682 60.682 59.703 0.979 RESID 56 (V): CB 35.467 35.467 35.786 -0.319 RESID 56 (V): H 9.444 9.444 9.060 0.384 RESID 57 (R): N 124.554 124.554 121.753 2.801 RESID 57 (R): HA 4.823 4.823 4.656 0.167 RESID 57 (R): CA 53.324 53.324 53.770 -0.446 RESID 57 (R): CB 33.985 33.985 32.815 1.170 RESID 57 (R): H 9.124 9.124 7.800 1.324 RESID 58 (V): N 120.250 120.250 120.352 -0.102 RESID 58 (V): HA 3.355 3.355 3.674 -0.319 RESID 58 (V): CA 65.446 65.446 65.013 0.433 RESID 58 (V): CB 30.932 30.932 31.721 -0.789 RESID 58 (V): H 8.327 8.327 8.419 -0.092 RESID 59 (G): N 117.437 117.437 116.423 1.014 RESID 59 (G): CA 44.575 44.575 44.519 0.056 RESID 59 (G): H 9.097 9.097 8.618 0.479 RESID 60 (D): N 121.031 121.031 122.851 -1.820 RESID 60 (D): HA 4.951 4.951 4.660 0.291 RESID 60 (D): CA 54.342 54.342 55.372 -1.030 RESID 60 (D): CB 41.758 41.758 41.474 0.284 RESID 60 (D): H 7.800 7.800 7.957 -0.157 RESID 61 (Y): N 115.406 115.406 116.123 -0.717 RESID 61 (Y): HA 5.590 5.590 5.300 0.290 RESID 61 (Y): CA 56.792 56.792 57.078 -0.286 RESID 61 (Y): CB 42.570 42.570 41.659 0.911 RESID 61 (Y): H 7.834 7.834 8.494 -0.660 RESID 62 (L): N 117.750 117.750 121.264 -3.514 RESID 62 (L): HA 4.301 4.301 4.719 -0.418 RESID 62 (L): CA 53.997 53.997 54.763 -0.766 RESID 62 (L): CB 46.770 46.770 45.971 0.799 RESID 62 (L): H 9.362 9.362 8.625 0.737 RESID 63 (G): N 107.303 107.303 110.572 -3.269 RESID 63 (G): CA 44.288 44.288 45.350 -1.062 RESID 63 (G): H 7.945 7.945 7.943 0.002 RESID 64 (R): N 113.687 113.687 119.720 -6.033 RESID 64 (R): HA 4.441 4.441 4.285 0.156 RESID 64 (R): CA 57.269 57.269 57.636 -0.367 RESID 64 (R): CB 30.746 30.746 30.698 0.048 RESID 64 (R): H 8.424 8.424 8.304 0.120 RESID 65 (N): N 121.626 121.626 115.944 5.682 RESID 65 (N): HA 5.499 5.499 4.812 0.687 RESID 65 (N): CA 53.356 53.356 52.728 0.628 RESID 65 (N): CB 39.516 39.516 38.385 1.131 RESID 65 (N): H 9.529 9.529 8.142 1.387 RESID 66 (D): N 116.656 116.656 117.550 -0.894 RESID 66 (D): HA 3.899 3.899 4.357 -0.458 RESID 66 (D): CA 54.788 54.788 55.430 -0.642 RESID 66 (D): CB 39.420 39.420 39.047 0.373 RESID 66 (D): H 9.397 9.397 7.824 1.573 RESID 67 (G): N 100.587 100.587 105.388 -4.801 RESID 67 (G): CA 48.011 48.011 45.182 2.829 RESID 67 (G): H 7.424 7.424 8.229 -0.805 RESID 68 (K): N 130.952 130.952 127.454 3.498 RESID 68 (K): HA 3.848 3.848 4.587 -0.739 RESID 68 (K): CA 54.979 54.979 55.490 -0.511 RESID 68 (K): CB 34.457 34.457 34.100 0.357 RESID 68 (K): H 8.121 8.121 8.443 -0.322 RESID 69 (V): N 126.813 126.813 126.346 0.467 RESID 69 (V): HA 4.112 4.112 3.927 0.185 RESID 69 (V): CA 63.283 63.283 63.350 -0.067 RESID 69 (V): CB 30.734 30.734 30.433 0.301 RESID 69 (V): H 9.113 9.113 8.411 0.702 RESID 70 (V): N 122.594 122.594 121.837 0.757 RESID 70 (V): HA 4.605 4.605 4.567 0.038 RESID 70 (V): CA 60.897 60.897 61.758 -0.861 RESID 70 (V): CB 32.643 32.643 33.787 -1.144 RESID 70 (V): H 8.968 8.968 8.664 0.304 RESID 71 (G): N 110.562 110.562 108.768 1.794 RESID 71 (G): CA 46.199 46.199 44.405 1.794 RESID 71 (G): H 7.638 7.638 8.102 -0.464 RESID 72 (I): N 123.063 123.063 122.560 0.503 RESID 72 (I): HA 4.459 4.459 4.326 0.133 RESID 72 (I): CA 61.374 61.374 60.767 0.607 RESID 72 (I): CB 42.381 42.381 39.843 2.538 RESID 72 (I): H 8.404 8.404 8.407 -0.003 RESID 73 (S): N 123.531 123.531 123.155 0.376 RESID 73 (S): HA 4.723 4.723 4.884 -0.161 RESID 73 (S): CA 56.220 56.220 56.681 -0.460 RESID 73 (S): CB 65.450 65.450 64.600 0.849 RESID 73 (S): H 8.801 8.801 8.909 -0.108 RESID 74 (E): N 116.656 116.656 117.497 -0.841 RESID 74 (E): HA 4.304 4.304 4.433 -0.129 RESID 74 (E): CA 55.730 55.730 56.789 -1.059 RESID 74 (E): CB 29.102 29.102 30.367 -1.265 RESID 74 (E): H 8.537 8.537 8.600 -0.063 RESID 75 (G): N 102.989 102.989 106.042 -3.053 RESID 75 (G): CA 45.018 45.018 45.075 -0.057 RESID 75 (G): H 8.124 8.124 8.107 0.017 RESID 76 (K): N 120.094 120.094 118.010 2.084 RESID 76 (K): HA 5.261 5.261 4.929 0.332 RESID 76 (K): CA 56.601 56.601 55.268 1.333 RESID 76 (K): CB 35.411 35.411 34.355 1.056 RESID 76 (K): H 7.546 7.546 7.459 0.087 RESID 77 (I): N 121.344 121.344 122.801 -1.457 RESID 77 (I): HA 4.550 4.550 4.625 -0.075 RESID 77 (I): CA 59.847 59.847 60.377 -0.530 RESID 77 (I): CB 41.616 41.616 41.174 0.442 RESID 77 (I): H 8.776 8.776 8.677 0.099 RESID 78 (D): N 126.813 126.813 129.446 -2.633 RESID 78 (D): HA 5.201 5.201 5.235 -0.034 RESID 78 (D): CA 54.120 54.120 54.527 -0.407 RESID 78 (D): CB 42.952 42.952 41.621 1.331 RESID 78 (D): H 8.964 8.964 8.351 0.613 RESID 79 (V): N 124.156 124.156 117.892 6.264 RESID 79 (V): HA 5.179 5.179 5.132 0.047 RESID 79 (V): CA 59.274 59.274 60.163 -0.888 RESID 79 (V): CB 36.079 36.079 36.396 -0.317 RESID 79 (V): H 9.060 9.060 9.180 -0.120 RESID 80 (I): N 126.656 126.656 123.698 2.958 RESID 80 (I): HA 4.495 4.495 4.320 0.175 RESID 80 (I): CA 61.183 61.183 59.955 1.228 RESID 80 (I): CB 39.287 39.287 37.225 2.062 RESID 80 (I): H 8.812 8.812 8.844 -0.032 RESID 81 (E): N 126.656 126.656 128.200 -1.544 RESID 81 (E): HA 4.622 4.622 4.919 -0.297 RESID 81 (E): CA 55.074 55.074 54.937 0.137 RESID 81 (E): CB 32.643 32.643 32.751 -0.108 RESID 81 (E): H 8.283 8.283 8.376 -0.093 RESID 82 (I): N 120.094 120.094 126.903 -6.809 RESID 82 (I): HA 5.033 5.033 4.682 0.351 RESID 82 (I): CA 60.228 60.228 61.809 -1.581 RESID 82 (I): CB 39.038 39.038 38.789 0.249 RESID 82 (I): H 8.252 8.252 8.603 -0.351 RESID 83 (V): N 120.094 120.094 121.978 -1.884 RESID 83 (V): HA 5.222 5.222 5.037 0.185 RESID 83 (V): CA 57.223 57.223 57.699 -0.476 RESID 83 (V): CB 33.593 33.593 33.852 -0.260 RESID 83 (V): H 9.201 9.201 8.937 0.264 RESID 84 (P): HA 4.375 4.375 3.893 0.482 RESID 84 (P): CA 62.042 62.042 62.594 -0.552 RESID 84 (P): CB 31.857 31.857 32.279 -0.422 RESID 85 (D): N 120.250 120.250 122.029 -1.779 RESID 85 (D): HA 4.505 4.505 4.483 0.022 RESID 85 (D): CA 52.497 52.497 54.128 -1.631 RESID 85 (D): CB 41.234 41.234 42.263 -1.029 RESID 85 (D): H 8.083 8.083 8.393 -0.310 RESID 86 (G): N 109.156 109.156 108.399 0.757 RESID 86 (G): CA 45.052 45.052 45.019 0.033 RESID 86 (G): H 8.160 8.160 8.157 0.003 RESID 87 (E): N 120.719 120.719 121.722 -1.003 RESID 87 (E): HA 4.441 4.441 4.407 0.034 RESID 87 (E): CA 54.979 54.979 55.466 -0.487 RESID 87 (E): CB 30.162 30.162 29.932 0.230 RESID 87 (E): H 8.663 8.663 8.270 0.393 RESID 88 (G): N 109.312 109.312 108.579 0.733 RESID 88 (G): CA 44.765 44.765 45.327 -0.562 RESID 88 (G): H 8.417 8.417 8.229 0.188 RESID 89 (N): N 119.625 119.625 117.919 1.706 RESID 89 (N): HA 4.997 4.997 4.716 0.281 RESID 89 (N): CA 50.970 50.970 51.877 -0.907 RESID 89 (N): CB 40.088 40.088 39.078 1.010 RESID 89 (N): H 8.331 8.331 7.689 0.642 RESID 90 (W): N 121.188 121.188 121.467 -0.279 RESID 90 (W): HA 5.161 5.161 5.157 0.004 RESID 90 (W): CA 56.770 56.770 57.073 -0.303 RESID 90 (W): CB 32.261 32.261 31.376 0.885 RESID 90 (W): H 8.538 8.538 8.415 0.123 RESID 91 (L): N 121.031 121.031 119.059 1.972 RESID 91 (L): HA 4.815 4.815 4.819 -0.004 RESID 91 (L): CA 53.356 53.356 53.141 0.215 RESID 91 (L): CB 45.243 45.243 46.598 -1.355 RESID 91 (L): H 9.518 9.518 8.989 0.529 RESID 92 (E): N 119.156 119.156 121.253 -2.097 RESID 92 (E): HA 5.052 5.052 4.345 0.707 RESID 92 (E): CA 55.360 55.360 57.484 -2.124 RESID 92 (E): CB 31.402 31.402 30.229 1.173 RESID 92 (E): H 8.490 8.490 8.848 -0.358 RESID 93 (R): N 124.938 124.938 121.940 2.998 RESID 93 (R): HA 5.064 5.064 4.728 0.336 RESID 93 (R): CA 52.694 52.694 52.828 -0.134 RESID 93 (R): CB 34.161 34.161 32.037 2.124 RESID 93 (R): H 9.283 9.283 8.314 0.969 RESID 94 (P): HA 5.243 5.243 4.737 0.506 RESID 94 (P): CA 62.253 62.253 62.828 -0.575 RESID 94 (P): CB 32.574 32.574 31.216 1.358 RESID 95 (R): N 120.416 120.416 124.638 -4.222 RESID 95 (R): HA 4.696 4.696 4.753 -0.057 RESID 95 (R): CA 54.623 54.623 54.440 0.183 RESID 95 (R): CB 33.392 33.392 33.725 -0.333 RESID 95 (R): H 9.115 9.115 8.868 0.247 RESID 96 (S): N 115.719 115.719 117.532 -1.813 RESID 96 (S): HA 5.781 5.781 5.137 0.644 RESID 96 (S): CA 56.824 56.824 56.824 0.000 RESID 96 (S): CB 65.906 65.906 64.319 1.587 RESID 96 (S): H 8.676 8.676 8.546 0.130 RESID 97 (L): N 126.188 126.188 127.890 -1.702 RESID 97 (L): HA 4.873 4.873 4.616 0.257 RESID 97 (L): CA 55.034 55.034 53.995 1.039 RESID 97 (L): CB 42.931 42.931 41.212 1.719 RESID 97 (L): H 9.030 9.030 9.049 -0.019 RESID 98 (T): N 113.687 113.687 115.672 -1.985 RESID 98 (T): HA 4.869 4.869 4.453 0.416 RESID 98 (T): CA 60.265 60.265 60.973 -0.708 RESID 98 (T): CB 70.650 70.650 69.680 0.970 RESID 98 (T): H 8.410 8.410 8.274 0.136 RESID 99 (L): N 126.344 126.344 123.848 2.496 RESID 99 (L): HA 4.085 4.085 4.078 0.007 RESID 99 (L): CA 55.771 55.771 56.375 -0.604 RESID 99 (L): CB 43.053 43.053 42.892 0.161 RESID 99 (L): H 7.806 7.806 8.096 -0.290 RESID 100 (K): N 128.063 128.063 125.131 2.932 RESID 100 (K): HA 4.395 4.395 4.152 0.243 RESID 100 (K): CA 55.915 55.915 57.478 -1.563 RESID 100 (K): CB 33.060 33.060 32.701 0.359 RESID 100 (K): H 8.816 8.816 7.963 0.853 RESID 101 (E): N 123.531 123.531 120.212 3.319 RESID 101 (E): HA 3.989 3.989 4.588 -0.599 RESID 101 (E): CA 55.970 55.970 55.348 0.622 RESID 101 (E): CB 30.589 30.589 32.632 -2.043 RESID 101 (E): H 8.323 8.323 8.297 0.026 RESID 102 (R): N 122.965 122.965 120.953 2.012 RESID 102 (R): HA 4.367 4.367 4.647 -0.280 RESID 102 (R): CA 55.774 55.774 55.393 0.381 RESID 102 (R): CB 30.559 30.559 29.495 1.064 RESID 102 (R): H 8.414 8.414 8.572 -0.158 RESID 103 (S): N 117.435 117.435 118.342 -0.907 RESID 103 (S): HA 4.431 4.431 4.536 -0.105 RESID 103 (S): CA 58.079 58.079 57.491 0.588 RESID 103 (S): CB 63.554 63.554 64.788 -1.234 RESID 103 (S): H 8.423 8.423 8.471 -0.048 RESID 104 (L): N 124.423 124.423 123.703 0.720 RESID 104 (L): HA 4.324 4.324 4.238 0.086 RESID 104 (L): CA 55.124 55.124 55.254 -0.130 RESID 104 (L): CB 41.989 41.989 42.034 -0.045 RESID 104 (L): H 8.369 8.369 8.510 -0.141 RESID 105 (E): N 120.875 120.875 125.333 -4.458 RESID 105 (E): HA 4.014 4.014 4.493 -0.479 RESID 105 (E): CA 57.945 57.945 55.449 2.496 RESID 105 (E): CB 29.846 29.846 31.922 -2.076 RESID 105 (E): H 8.249 8.249 8.576 -0.327 RESID 106 (H): N 120.719 120.719 119.743 0.976 RESID 106 (H): CA 56.608 56.608 55.735 0.873 RESID 106 (H): CB 32.448 32.448 29.507 2.941 RESID 106 (H): H 8.274 8.274 8.654 -0.380 RESID 107 (H): HA 4.586 4.586 4.768 -0.182 RESID 107 (H): CA 55.804 55.804 54.706 1.099 RESID 107 (H): CB 30.424 30.424 29.248 1.176 RESID 108 (H): N 125.843 125.843 122.324 3.519 RESID 108 (H): CA 57.105 57.105 55.229 1.876 RESID 108 (H): CB 30.424 30.424 28.113 2.311 RESID 108 (H): H 7.941 7.941 7.871 0.070 N HA C CA CB H RESID 3 (T): -2.231 0.027 ----- -1.069 0.200 0.093 RESID 4 (V): -2.502 -0.108 ----- 1.009 -2.541 -0.311 RESID 5 (R): 0.741 -0.293 ----- 0.723 0.014 -0.042 RESID 6 (Q): -1.298 ----- ----- 0.796 -1.594 -0.069 RESID 7 (K): ----- -0.780 ----- -1.473 -3.701 ----- RESID 8 (G): ----- ----- ----- -0.115 ----- 0.224 RESID 9 (N): 0.016 -0.025 ----- -0.417 -0.466 -0.102 RESID 10 (K): 2.723 0.169 ----- -0.760 -0.640 -0.075 RESID 11 (V): 4.312 -0.215 ----- 0.754 -1.626 0.148 RESID 12 (I): 3.458 0.051 ----- -1.718 -0.142 -0.107 RESID 13 (K): -4.548 -0.550 ----- -1.361 0.608 -0.656 RESID 14 (P): ----- -0.282 ----- -0.430 -0.210 ----- RESID 15 (D): 1.191 -0.237 ----- 0.490 -2.768 0.535 RESID 16 (E): 8.121 -0.111 ----- 0.383 -0.978 0.583 RESID 17 (T): -3.846 0.285 ----- -2.210 0.345 0.439 RESID 18 (R): 4.099 -0.055 ----- -0.091 0.417 -0.562 RESID 19 (V): 8.113 -0.189 ----- -0.895 -1.200 0.324 RESID 20 (K): 2.059 -0.487 ----- 2.055 1.208 0.257 RESID 21 (Q): 0.410 -0.170 ----- 1.193 -0.419 1.456 RESID 22 (F): 7.351 -0.182 ----- 1.420 -0.238 0.620 RESID 23 (L): -2.974 -0.060 ----- 0.043 -0.393 0.962 RESID 24 (E): -2.271 0.411 ----- -1.897 0.097 -0.982 RESID 25 (G): -0.787 ----- ----- -0.426 ----- 0.258 RESID 26 (F): -3.155 -0.193 ----- -0.611 1.741 -0.972 RESID 27 (N): 1.522 -0.185 ----- -0.926 -2.068 0.383 RESID 28 (I): 6.556 -0.051 ----- 2.032 0.575 0.922 RESID 29 (E): 0.988 0.157 ----- -0.267 -1.321 0.454 RESID 30 (T): -1.978 0.245 ----- -1.240 1.250 -0.172 RESID 31 (F): -0.069 0.786 ----- -1.248 -0.155 0.250 RESID 32 (E): 0.135 0.177 ----- -0.830 1.831 -0.611 RESID 33 (M): 0.112 0.456 ----- -0.853 -1.066 0.532 RESID 34 (V): -6.829 0.227 ----- -0.695 -0.644 0.330 RESID 35 (G): 0.350 ----- ----- -0.670 ----- -0.407 RESID 36 (T): -2.035 0.498 ----- -0.521 0.265 0.239 RESID 37 (L): -1.724 -0.212 ----- 1.076 0.786 0.058 RESID 38 (S): 0.346 -0.077 ----- -0.297 -0.074 0.143 RESID 39 (N): 1.038 ----- ----- -1.342 -0.415 0.280 RESID 40 (A): ----- 0.056 ----- 0.117 -0.134 ----- RESID 41 (Q): -1.980 0.137 ----- -0.106 -0.738 0.202 RESID 42 (G): 3.044 ----- ----- -0.048 ----- 0.194 RESID 43 (T): -1.040 -1.452 ----- 7.968 1.280 -0.093 RESID 44 (F): -1.638 0.423 ----- -0.624 0.003 0.077 RESID 45 (A): -0.432 0.108 ----- -0.555 0.315 0.315 RESID 46 (L): -3.519 -0.072 ----- -0.793 -0.534 -0.426 RESID 47 (V): -1.671 0.475 ----- -0.332 -1.100 0.297 RESID 48 (K): 5.029 0.151 ----- 1.002 -0.635 1.068 RESID 49 (G): 2.652 ----- ----- -0.676 ----- 0.554 RESID 50 (A): -0.071 -0.503 ----- -0.480 0.276 0.353 RESID 51 (G): -5.325 ----- ----- 0.557 ----- 0.063 RESID 52 (G): -0.617 ----- ----- -0.055 ----- -0.707 RESID 53 (V): 0.264 -0.187 ----- 2.645 -0.784 -0.124 RESID 54 (H): 4.292 -0.315 ----- 0.816 1.849 0.367 RESID 55 (R): -3.193 -0.172 ----- -0.100 -0.665 0.101 RESID 56 (V): 5.920 -0.256 ----- 0.979 -0.319 0.384 RESID 57 (R): 2.801 0.167 ----- -0.446 1.170 1.324 RESID 58 (V): -0.102 -0.319 ----- 0.433 -0.789 -0.092 RESID 59 (G): 1.014 ----- ----- 0.056 ----- 0.479 RESID 60 (D): -1.820 0.291 ----- -1.030 0.284 -0.157 RESID 61 (Y): -0.717 0.290 ----- -0.286 0.911 -0.660 RESID 62 (L): -3.514 -0.418 ----- -0.766 0.799 0.737 RESID 63 (G): -3.269 ----- ----- -1.062 ----- 0.002 RESID 64 (R): -6.033 0.156 ----- -0.367 0.048 0.120 RESID 65 (N): 5.682 0.687 ----- 0.628 1.131 1.387 RESID 66 (D): -0.894 -0.458 ----- -0.642 0.373 1.573 RESID 67 (G): -4.801 ----- ----- 2.829 ----- -0.805 RESID 68 (K): 3.498 -0.739 ----- -0.511 0.357 -0.322 RESID 69 (V): 0.467 0.185 ----- -0.067 0.301 0.702 RESID 70 (V): 0.757 0.038 ----- -0.861 -1.144 0.304 RESID 71 (G): 1.794 ----- ----- 1.794 ----- -0.464 RESID 72 (I): 0.503 0.133 ----- 0.607 2.538 -0.003 RESID 73 (S): 0.376 -0.161 ----- -0.460 0.849 -0.108 RESID 74 (E): -0.841 -0.129 ----- -1.059 -1.265 -0.063 RESID 75 (G): -3.053 ----- ----- -0.057 ----- 0.017 RESID 76 (K): 2.084 0.332 ----- 1.333 1.056 0.087 RESID 77 (I): -1.457 -0.075 ----- -0.530 0.442 0.099 RESID 78 (D): -2.633 -0.034 ----- -0.407 1.331 0.613 RESID 79 (V): 6.264 0.047 ----- -0.888 -0.317 -0.120 RESID 80 (I): 2.958 0.175 ----- 1.228 2.062 -0.032 RESID 81 (E): -1.544 -0.297 ----- 0.137 -0.108 -0.093 RESID 82 (I): -6.809 0.351 ----- -1.581 0.249 -0.351 RESID 83 (V): -1.884 0.185 ----- -0.476 -0.260 0.264 RESID 84 (P): ----- 0.482 ----- -0.552 -0.422 ----- RESID 85 (D): -1.779 0.022 ----- -1.631 -1.029 -0.310 RESID 86 (G): 0.757 ----- ----- 0.033 ----- 0.003 RESID 87 (E): -1.003 0.034 ----- -0.487 0.230 0.393 RESID 88 (G): 0.733 ----- ----- -0.562 ----- 0.188 RESID 89 (N): 1.706 0.281 ----- -0.907 1.010 0.642 RESID 90 (W): -0.279 0.004 ----- -0.303 0.885 0.123 RESID 91 (L): 1.972 -0.004 ----- 0.215 -1.355 0.529 RESID 92 (E): -2.097 0.707 ----- -2.124 1.173 -0.358 RESID 93 (R): 2.998 0.336 ----- -0.134 2.124 0.969 RESID 94 (P): ----- 0.506 ----- -0.575 1.358 ----- RESID 95 (R): -4.222 -0.057 ----- 0.183 -0.333 0.247 RESID 96 (S): -1.813 0.644 ----- 0.000 1.587 0.130 RESID 97 (L): -1.702 0.257 ----- 1.039 1.719 -0.019 RESID 98 (T): -1.985 0.416 ----- -0.708 0.970 0.136 RESID 99 (L): 2.496 0.007 ----- -0.604 0.161 -0.290 RESID 100 (K): 2.932 0.243 ----- -1.563 0.359 0.853 RESID 101 (E): 3.319 -0.599 ----- 0.622 -2.043 0.026 RESID 102 (R): 2.012 -0.280 ----- 0.381 1.064 -0.158 RESID 103 (S): -0.907 -0.105 ----- 0.588 -1.234 -0.048 RESID 104 (L): 0.720 0.086 ----- -0.130 -0.045 -0.141 RESID 105 (E): -4.458 -0.479 ----- 2.496 -2.076 -0.327 RESID 106 (H): 0.976 ----- ----- 0.873 2.941 -0.380 RESID 107 (H): ----- -0.182 ----- 1.099 1.176 ----- RESID 108 (H): 3.519 ----- ----- 1.876 2.311 0.070 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 99 Average Difference: -0.120 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 117 Average Difference: -0.019 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 107 Average Difference: 0.022 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 93 Average Difference: -0.055 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 100 Average Difference: -0.138 +/- 0.488 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.568 -0.193 RESID 2 (L): CA 55.350 55.350 54.863 0.487 RESID 2 (L): CB 42.048 42.048 42.349 -0.301 RESID 3 (T): N 114.937 114.937 120.526 -5.589 RESID 3 (T): HA 4.205 4.205 4.363 -0.158 RESID 3 (T): CA 62.493 62.493 62.371 0.122 RESID 3 (T): CB 69.391 69.391 68.616 0.775 RESID 3 (T): H 8.316 8.316 8.661 -0.345 RESID 4 (V): N 122.438 122.438 129.260 -6.822 RESID 4 (V): HA 4.068 4.068 4.062 0.006 RESID 4 (V): CA 62.493 62.493 62.205 0.288 RESID 4 (V): CB 32.358 32.358 29.955 2.403 RESID 4 (V): H 7.953 7.953 8.681 -0.728 RESID 5 (R): N 124.781 124.781 122.694 2.087 RESID 5 (R): HA 4.350 4.350 4.786 -0.436 RESID 5 (R): CA 55.842 55.842 54.516 1.326 RESID 5 (R): CB 30.643 30.643 32.096 -1.453 RESID 5 (R): H 8.319 8.319 7.808 0.511 RESID 6 (Q): N 121.656 121.656 120.368 1.288 RESID 6 (Q): CA 55.842 55.842 55.791 0.051 RESID 6 (Q): CB 29.189 29.189 29.130 0.059 RESID 6 (Q): H 8.373 8.373 8.521 -0.148 RESID 7 (K): HA 3.809 3.809 4.578 -0.769 RESID 7 (K): CA 54.832 54.832 55.859 -1.027 RESID 7 (K): CB 30.063 30.063 33.808 -3.745 RESID 8 (G): CA 44.729 44.729 44.282 0.447 RESID 8 (G): H 8.407 8.407 8.235 0.172 RESID 9 (N): N 118.812 118.812 118.610 0.202 RESID 9 (N): HA 4.716 4.716 4.686 0.030 RESID 9 (N): CA 52.883 52.883 53.948 -1.065 RESID 9 (N): CB 38.892 38.892 38.892 -0.001 RESID 9 (N): H 8.337 8.337 8.633 -0.296 RESID 10 (K): N 122.131 122.131 120.598 1.533 RESID 10 (K): HA 4.332 4.332 4.497 -0.165 RESID 10 (K): CA 55.970 55.970 55.829 0.141 RESID 10 (K): CB 32.574 32.574 32.700 -0.126 RESID 10 (K): H 8.253 8.253 7.746 0.507 RESID 11 (V): N 123.026 123.026 118.429 4.597 RESID 11 (V): HA 4.136 4.136 4.017 0.119 RESID 11 (V): CA 62.005 62.005 62.367 -0.361 RESID 11 (V): CB 32.822 32.822 32.860 -0.038 RESID 11 (V): H 8.428 8.428 7.793 0.635 RESID 12 (I): N 127.174 127.174 115.778 11.396 RESID 12 (I): HA 4.104 4.104 4.477 -0.373 RESID 12 (I): CA 60.002 60.002 59.781 0.221 RESID 12 (I): CB 37.733 37.733 39.556 -1.823 RESID 12 (I): H 8.345 8.345 7.961 0.384 RESID 13 (K): N 122.906 122.906 121.008 1.898 RESID 13 (K): HA 3.817 3.817 4.501 -0.684 RESID 13 (K): CA 53.957 53.957 55.136 -1.179 RESID 13 (K): CB 32.517 32.517 32.009 0.508 RESID 13 (K): H 7.662 7.662 8.283 -0.621 RESID 14 (P): HA 3.925 3.925 4.287 -0.362 RESID 14 (P): CA 62.537 62.537 62.541 -0.004 RESID 14 (P): CB 31.593 31.593 32.140 -0.547 RESID 15 (D): N 121.969 121.969 118.403 3.566 RESID 15 (D): HA 4.523 4.523 4.765 -0.242 RESID 15 (D): CA 52.974 52.974 54.112 -1.138 RESID 15 (D): CB 40.470 40.470 40.906 -0.436 RESID 15 (D): H 8.607 8.607 8.648 -0.041 RESID 16 (E): N 126.813 126.813 118.519 8.294 RESID 16 (E): HA 4.192 4.192 3.866 0.326 RESID 16 (E): CA 57.651 57.651 58.715 -1.064 RESID 16 (E): CB 29.207 29.207 28.520 0.687 RESID 16 (E): H 9.032 9.032 8.338 0.694 RESID 17 (T): N 110.875 110.875 109.927 0.948 RESID 17 (T): HA 4.313 4.313 4.078 0.235 RESID 17 (T): CA 61.660 61.660 63.613 -1.953 RESID 17 (T): CB 69.392 69.392 68.766 0.626 RESID 17 (T): H 8.453 8.453 7.992 0.461 RESID 18 (R): N 124.313 124.313 120.777 3.536 RESID 18 (R): HA 4.107 4.107 4.518 -0.411 RESID 18 (R): CA 55.933 55.933 55.480 0.453 RESID 18 (R): CB 31.021 31.021 31.894 -0.873 RESID 18 (R): H 6.969 6.969 8.036 -1.067 RESID 19 (V): N 127.750 127.750 119.396 8.354 RESID 19 (V): HA 3.793 3.793 4.234 -0.441 RESID 19 (V): CA 62.530 62.530 61.902 0.628 RESID 19 (V): CB 31.021 31.021 33.608 -2.587 RESID 19 (V): H 8.494 8.494 8.197 0.297 RESID 20 (K): N 129.005 129.005 127.838 1.167 RESID 20 (K): HA 4.082 4.082 4.599 -0.517 RESID 20 (K): CA 56.797 56.797 55.807 0.990 RESID 20 (K): CB 33.025 33.025 33.306 -0.281 RESID 20 (K): H 8.406 8.406 8.676 -0.270 RESID 21 (Q): N 122.125 122.125 117.542 4.583 RESID 21 (Q): HA 4.431 4.431 4.610 -0.179 RESID 21 (Q): CA 56.697 56.697 55.270 1.427 RESID 21 (Q): CB 29.207 29.207 31.769 -2.562 RESID 21 (Q): H 9.783 9.783 7.411 2.372 RESID 22 (F): N 126.785 126.785 120.862 5.923 RESID 22 (F): HA 4.292 4.292 4.560 -0.268 RESID 22 (F): CA 61.906 61.906 60.377 1.529 RESID 22 (F): CB 39.105 39.105 39.483 -0.378 RESID 22 (F): H 9.214 9.214 8.633 0.581 RESID 23 (L): N 115.846 115.846 119.839 -3.993 RESID 23 (L): HA 4.120 4.120 4.226 -0.106 RESID 23 (L): CA 56.358 56.358 56.461 -0.103 RESID 23 (L): CB 40.097 40.097 39.903 0.194 RESID 23 (L): H 9.173 9.173 8.015 1.158 RESID 24 (E): N 117.032 117.032 118.879 -1.847 RESID 24 (E): HA 4.811 4.811 4.458 0.353 RESID 24 (E): CA 56.655 56.655 57.675 -1.020 RESID 24 (E): CB 29.298 29.298 29.248 0.050 RESID 24 (E): H 7.789 7.789 8.486 -0.697 RESID 25 (G): N 105.050 105.050 106.162 -1.112 RESID 25 (G): CA 44.407 44.407 44.222 0.185 RESID 25 (G): H 7.640 7.640 7.303 0.337 RESID 26 (F): N 115.467 115.467 117.656 -2.189 RESID 26 (F): HA 4.504 4.504 4.672 -0.168 RESID 26 (F): CA 55.527 55.527 55.806 -0.279 RESID 26 (F): CB 43.117 43.117 41.361 1.756 RESID 26 (F): H 6.508 6.508 7.313 -0.805 RESID 27 (N): N 118.006 118.006 117.751 0.255 RESID 27 (N): HA 4.488 4.488 4.542 -0.054 RESID 27 (N): CA 53.029 53.029 53.927 -0.898 RESID 27 (N): CB 37.718 37.718 38.806 -1.088 RESID 27 (N): H 8.788 8.788 8.626 0.162 RESID 28 (I): N 129.126 129.126 120.663 8.463 RESID 28 (I): HA 3.688 3.688 3.815 -0.127 RESID 28 (I): CA 63.907 63.907 62.244 1.663 RESID 28 (I): CB 39.043 39.043 38.483 0.560 RESID 28 (I): H 9.557 9.557 8.098 1.459 RESID 29 (E): N 120.068 120.068 119.801 0.267 RESID 29 (E): HA 4.229 4.229 4.187 0.042 RESID 29 (E): CA 58.347 58.347 58.794 -0.447 RESID 29 (E): CB 28.129 28.129 28.933 -0.805 RESID 29 (E): H 9.064 9.064 8.813 0.251 RESID 30 (T): N 109.404 109.404 109.317 0.087 RESID 30 (T): HA 4.303 4.303 4.082 0.221 RESID 30 (T): CA 62.079 62.079 63.910 -1.831 RESID 30 (T): CB 69.583 69.583 68.860 0.723 RESID 30 (T): H 7.789 7.789 7.772 0.017 RESID 31 (F): N 120.250 120.250 119.826 0.424 RESID 31 (F): HA 5.426 5.426 4.982 0.444 RESID 31 (F): CA 55.456 55.456 55.320 0.136 RESID 31 (F): CB 39.993 39.993 40.065 -0.071 RESID 31 (F): H 7.236 7.236 7.103 0.133 RESID 32 (E): N 118.531 118.531 120.862 -2.331 RESID 32 (E): HA 4.787 4.787 4.751 0.036 RESID 32 (E): CA 53.929 53.929 55.059 -1.129 RESID 32 (E): CB 33.693 33.693 33.413 0.280 RESID 32 (E): H 8.644 8.644 9.358 -0.714 RESID 33 (M): N 127.438 127.438 127.050 0.388 RESID 33 (M): HA 4.643 4.643 4.237 0.406 RESID 33 (M): CA 56.411 56.411 57.545 -1.134 RESID 33 (M): CB 32.050 32.050 33.175 -1.125 RESID 33 (M): H 9.679 9.679 9.105 0.574 RESID 34 (V): N 119.176 119.176 120.816 -1.640 RESID 34 (V): HA 4.774 4.774 4.731 0.043 RESID 34 (V): CA 60.996 60.996 61.495 -0.499 RESID 34 (V): CB 32.849 32.849 33.592 -0.743 RESID 34 (V): H 8.897 8.897 8.801 0.096 RESID 35 (G): N 108.249 108.249 108.720 -0.471 RESID 35 (G): CA 45.184 45.184 45.499 -0.315 RESID 35 (G): H 7.589 7.589 8.092 -0.503 RESID 36 (T): N 110.562 110.562 113.010 -2.448 RESID 36 (T): HA 5.088 5.088 4.598 0.490 RESID 36 (T): CA 60.060 60.060 61.090 -1.030 RESID 36 (T): CB 72.335 72.335 71.401 0.934 RESID 36 (T): H 8.300 8.300 8.066 0.234 RESID 37 (L): N 122.334 122.334 124.835 -2.501 RESID 37 (L): HA 4.705 4.705 4.898 -0.193 RESID 37 (L): CA 54.521 54.521 53.139 1.381 RESID 37 (L): CB 46.315 46.315 44.597 1.718 RESID 37 (L): H 8.886 8.886 8.743 0.143 RESID 38 (S): N 119.156 119.156 118.029 1.127 RESID 38 (S): HA 5.489 5.489 5.421 0.068 RESID 38 (S): CA 56.819 56.819 57.113 -0.294 RESID 38 (S): CB 64.655 64.655 65.064 -0.409 RESID 38 (S): H 8.694 8.694 8.496 0.198 RESID 39 (N): N 124.156 124.156 122.320 1.836 RESID 39 (N): CA 51.804 51.804 53.222 -1.418 RESID 39 (N): CB 38.863 38.863 38.968 -0.105 RESID 39 (N): H 9.068 9.068 8.824 0.244 RESID 40 (A): HA 4.167 4.167 4.117 0.050 RESID 40 (A): CA 54.726 54.726 54.689 0.037 RESID 40 (A): CB 18.211 18.211 18.247 -0.036 RESID 41 (Q): N 114.937 114.937 117.034 -2.097 RESID 41 (Q): HA 4.350 4.350 4.275 0.075 RESID 41 (Q): CA 56.695 56.695 56.586 0.109 RESID 41 (Q): CB 28.988 28.988 29.578 -0.590 RESID 41 (Q): H 8.399 8.399 8.223 0.176 RESID 42 (G): N 108.502 108.502 106.378 2.124 RESID 42 (G): CA 44.571 44.571 44.452 0.119 RESID 42 (G): H 7.892 7.892 7.622 0.270 RESID 43 (T): N 116.344 116.344 117.172 -0.828 RESID 43 (T): HA 3.749 3.749 5.003 -1.254 RESID 43 (T): CA 69.834 69.834 61.641 8.193 RESID 43 (T): CB 70.316 70.316 69.239 1.077 RESID 43 (T): H 7.762 7.762 7.862 -0.100 RESID 44 (F): N 123.688 123.688 125.485 -1.797 RESID 44 (F): HA 5.106 5.106 5.024 0.082 RESID 44 (F): CA 55.547 55.547 55.814 -0.267 RESID 44 (F): CB 41.905 41.905 41.231 0.673 RESID 44 (F): H 9.283 9.283 8.893 0.390 RESID 45 (A): N 122.438 122.438 122.717 -0.279 RESID 45 (A): HA 4.951 4.951 4.817 0.134 RESID 45 (A): CA 50.110 50.110 50.613 -0.503 RESID 45 (A): CB 21.637 21.637 21.031 0.606 RESID 45 (A): H 9.579 9.579 9.082 0.497 RESID 46 (L): N 121.500 121.500 125.926 -4.426 RESID 46 (L): HA 5.143 5.143 4.857 0.286 RESID 46 (L): CA 52.982 52.982 54.185 -1.203 RESID 46 (L): CB 42.418 42.418 42.423 -0.005 RESID 46 (L): H 8.472 8.472 8.731 -0.259 RESID 47 (V): N 122.125 122.125 124.220 -2.095 RESID 47 (V): HA 4.915 4.915 4.568 0.347 RESID 47 (V): CA 59.423 59.423 58.806 0.617 RESID 47 (V): CB 34.828 34.828 36.477 -1.649 RESID 47 (V): H 9.175 9.175 8.915 0.260 RESID 48 (K): N 129.000 129.000 124.444 4.556 RESID 48 (K): HA 5.198 5.198 4.742 0.456 RESID 48 (K): CA 54.726 54.726 54.230 0.496 RESID 48 (K): CB 35.033 35.033 35.714 -0.681 RESID 48 (K): H 9.675 9.675 8.659 1.016 RESID 49 (G): N 113.844 113.844 110.582 3.262 RESID 49 (G): CA 44.876 44.876 45.756 -0.880 RESID 49 (G): H 8.792 8.792 8.593 0.199 RESID 50 (A): N 123.844 123.844 121.678 2.166 RESID 50 (A): HA 3.452 3.452 3.581 -0.129 RESID 50 (A): CA 52.982 52.982 52.978 0.004 RESID 50 (A): CB 16.950 16.950 17.132 -0.182 RESID 50 (A): H 8.963 8.963 8.848 0.115 RESID 51 (G): N 105.406 105.406 103.431 1.975 RESID 51 (G): CA 45.544 45.544 45.279 0.265 RESID 51 (G): H 8.582 8.582 8.358 0.224 RESID 52 (G): N 108.644 108.644 106.670 1.974 RESID 52 (G): CA 45.149 45.149 45.043 0.106 RESID 52 (G): H 7.692 7.692 7.842 -0.150 RESID 53 (V): N 121.656 121.656 116.995 4.661 RESID 53 (V): HA 4.587 4.587 4.642 -0.055 RESID 53 (V): CA 61.745 61.745 59.359 2.386 RESID 53 (V): CB 32.967 32.967 33.484 -0.517 RESID 53 (V): H 7.928 7.928 8.389 -0.461 RESID 54 (H): N 128.219 128.219 125.167 3.052 RESID 54 (H): HA 4.623 4.623 5.057 -0.434 RESID 54 (H): CA 54.866 54.866 54.207 0.659 RESID 54 (H): CB 34.303 34.303 33.252 1.051 RESID 54 (H): H 9.188 9.188 8.903 0.285 RESID 55 (R): N 122.125 122.125 121.871 0.254 RESID 55 (R): HA 5.027 5.027 5.442 -0.415 RESID 55 (R): CA 55.284 55.284 54.878 0.406 RESID 55 (R): CB 30.757 30.757 33.329 -2.572 RESID 55 (R): H 8.816 8.816 8.575 0.241 RESID 56 (V): N 124.229 124.229 117.784 6.445 RESID 56 (V): HA 4.708 4.708 5.016 -0.308 RESID 56 (V): CA 60.682 60.682 59.772 0.910 RESID 56 (V): CB 35.467 35.467 35.461 0.006 RESID 56 (V): H 9.444 9.444 8.874 0.570 RESID 57 (R): N 124.554 124.554 122.771 1.783 RESID 57 (R): HA 4.823 4.823 4.716 0.107 RESID 57 (R): CA 53.324 53.324 53.421 -0.097 RESID 57 (R): CB 33.985 33.985 32.377 1.608 RESID 57 (R): H 9.124 9.124 8.099 1.025 RESID 58 (V): N 120.250 120.250 120.737 -0.487 RESID 58 (V): HA 3.355 3.355 3.489 -0.134 RESID 58 (V): CA 65.446 65.446 65.365 0.081 RESID 58 (V): CB 30.932 30.932 30.217 0.715 RESID 58 (V): H 8.327 8.327 8.249 0.078 RESID 59 (G): N 117.437 117.437 116.601 0.836 RESID 59 (G): CA 44.575 44.575 44.533 0.042 RESID 59 (G): H 9.097 9.097 8.721 0.376 RESID 60 (D): N 121.031 121.031 121.795 -0.764 RESID 60 (D): HA 4.951 4.951 4.607 0.344 RESID 60 (D): CA 54.342 54.342 55.116 -0.774 RESID 60 (D): CB 41.758 41.758 41.760 -0.002 RESID 60 (D): H 7.800 7.800 8.052 -0.252 RESID 61 (Y): N 115.406 115.406 116.378 -0.972 RESID 61 (Y): HA 5.590 5.590 5.549 0.041 RESID 61 (Y): CA 56.792 56.792 56.771 0.021 RESID 61 (Y): CB 42.570 42.570 41.794 0.776 RESID 61 (Y): H 7.834 7.834 8.319 -0.485 RESID 62 (L): N 117.750 117.750 117.038 0.712 RESID 62 (L): HA 4.301 4.301 5.178 -0.877 RESID 62 (L): CA 53.997 53.997 54.223 -0.226 RESID 62 (L): CB 46.770 46.770 46.179 0.591 RESID 62 (L): H 9.362 9.362 8.827 0.535 RESID 63 (G): N 107.303 107.303 107.035 0.268 RESID 63 (G): CA 44.288 44.288 45.106 -0.818 RESID 63 (G): H 7.945 7.945 8.139 -0.194 RESID 64 (R): N 113.687 113.687 120.160 -6.473 RESID 64 (R): HA 4.441 4.441 4.181 0.260 RESID 64 (R): CA 57.269 57.269 57.885 -0.616 RESID 64 (R): CB 30.746 30.746 30.631 0.115 RESID 64 (R): H 8.424 8.424 8.349 0.075 RESID 65 (N): N 121.626 121.626 115.204 6.422 RESID 65 (N): HA 5.499 5.499 4.767 0.732 RESID 65 (N): CA 53.356 53.356 52.818 0.538 RESID 65 (N): CB 39.516 39.516 38.233 1.283 RESID 65 (N): H 9.529 9.529 8.099 1.430 RESID 66 (D): N 116.656 116.656 116.617 0.039 RESID 66 (D): HA 3.899 3.899 4.295 -0.396 RESID 66 (D): CA 54.788 54.788 55.317 -0.529 RESID 66 (D): CB 39.420 39.420 38.390 1.030 RESID 66 (D): H 9.397 9.397 7.829 1.568 RESID 67 (G): N 100.587 100.587 106.053 -5.466 RESID 67 (G): CA 48.011 48.011 45.257 2.755 RESID 67 (G): H 7.424 7.424 8.307 -0.883 RESID 68 (K): N 130.952 130.952 128.453 2.499 RESID 68 (K): HA 3.848 3.848 4.774 -0.926 RESID 68 (K): CA 54.979 54.979 54.703 0.277 RESID 68 (K): CB 34.457 34.457 34.753 -0.296 RESID 68 (K): H 8.121 8.121 8.884 -0.763 RESID 69 (V): N 126.813 126.813 127.616 -0.803 RESID 69 (V): HA 4.112 4.112 3.808 0.304 RESID 69 (V): CA 63.283 63.283 64.413 -1.131 RESID 69 (V): CB 30.734 30.734 31.394 -0.660 RESID 69 (V): H 9.113 9.113 8.493 0.620 RESID 70 (V): N 122.594 122.594 124.193 -1.599 RESID 70 (V): HA 4.605 4.605 4.499 0.106 RESID 70 (V): CA 60.897 60.897 61.465 -0.568 RESID 70 (V): CB 32.643 32.643 33.577 -0.933 RESID 70 (V): H 8.968 8.968 8.604 0.364 RESID 71 (G): N 110.562 110.562 109.285 1.277 RESID 71 (G): CA 46.199 46.199 44.416 1.782 RESID 71 (G): H 7.638 7.638 8.065 -0.427 RESID 72 (I): N 123.063 123.063 121.651 1.412 RESID 72 (I): HA 4.459 4.459 4.302 0.157 RESID 72 (I): CA 61.374 61.374 60.673 0.701 RESID 72 (I): CB 42.381 42.381 40.716 1.665 RESID 72 (I): H 8.404 8.404 8.388 0.016 RESID 73 (S): N 123.531 123.531 121.919 1.612 RESID 73 (S): HA 4.723 4.723 4.831 -0.108 RESID 73 (S): CA 56.220 56.220 56.183 0.037 RESID 73 (S): CB 65.450 65.450 64.849 0.601 RESID 73 (S): H 8.801 8.801 8.874 -0.073 RESID 74 (E): N 116.656 116.656 117.787 -1.131 RESID 74 (E): HA 4.304 4.304 4.425 -0.121 RESID 74 (E): CA 55.730 55.730 56.652 -0.922 RESID 74 (E): CB 29.102 29.102 30.525 -1.423 RESID 74 (E): H 8.537 8.537 8.486 0.051 RESID 75 (G): N 102.989 102.989 106.237 -3.248 RESID 75 (G): CA 45.018 45.018 44.983 0.035 RESID 75 (G): H 8.124 8.124 7.975 0.149 RESID 76 (K): N 120.094 120.094 118.250 1.844 RESID 76 (K): HA 5.261 5.261 5.141 0.120 RESID 76 (K): CA 56.601 56.601 55.518 1.083 RESID 76 (K): CB 35.411 35.411 35.069 0.342 RESID 76 (K): H 7.546 7.546 7.600 -0.054 RESID 77 (I): N 121.344 121.344 121.894 -0.550 RESID 77 (I): HA 4.550 4.550 4.637 -0.087 RESID 77 (I): CA 59.847 59.847 58.904 0.944 RESID 77 (I): CB 41.616 41.616 40.218 1.398 RESID 77 (I): H 8.776 8.776 8.663 0.113 RESID 78 (D): N 126.813 126.813 129.078 -2.265 RESID 78 (D): HA 5.201 5.201 5.145 0.056 RESID 78 (D): CA 54.120 54.120 54.392 -0.272 RESID 78 (D): CB 42.952 42.952 41.672 1.280 RESID 78 (D): H 8.964 8.964 8.440 0.524 RESID 79 (V): N 124.156 124.156 116.057 8.099 RESID 79 (V): HA 5.179 5.179 5.050 0.129 RESID 79 (V): CA 59.274 59.274 59.416 -0.142 RESID 79 (V): CB 36.079 36.079 36.227 -0.148 RESID 79 (V): H 9.060 9.060 9.233 -0.173 RESID 80 (I): N 126.656 126.656 122.240 4.416 RESID 80 (I): HA 4.495 4.495 4.670 -0.175 RESID 80 (I): CA 61.183 61.183 58.988 2.195 RESID 80 (I): CB 39.287 39.287 38.258 1.029 RESID 80 (I): H 8.812 8.812 9.003 -0.191 RESID 81 (E): N 126.656 126.656 127.792 -1.136 RESID 81 (E): HA 4.622 4.622 5.010 -0.388 RESID 81 (E): CA 55.074 55.074 54.510 0.564 RESID 81 (E): CB 32.643 32.643 33.219 -0.576 RESID 81 (E): H 8.283 8.283 8.781 -0.498 RESID 82 (I): N 120.094 120.094 121.080 -0.986 RESID 82 (I): HA 5.033 5.033 4.768 0.265 RESID 82 (I): CA 60.228 60.228 58.978 1.250 RESID 82 (I): CB 39.038 39.038 38.066 0.972 RESID 82 (I): H 8.252 8.252 8.596 -0.344 RESID 83 (V): N 120.094 120.094 126.346 -6.252 RESID 83 (V): HA 5.222 5.222 4.839 0.383 RESID 83 (V): CA 57.223 57.223 57.477 -0.254 RESID 83 (V): CB 33.593 33.593 36.031 -2.438 RESID 83 (V): H 9.201 9.201 9.113 0.088 RESID 84 (P): HA 4.375 4.375 3.839 0.536 RESID 84 (P): CA 62.042 62.042 62.381 -0.339 RESID 84 (P): CB 31.857 31.857 31.636 0.221 RESID 85 (D): N 120.250 120.250 124.284 -4.034 RESID 85 (D): HA 4.505 4.505 4.394 0.111 RESID 85 (D): CA 52.497 52.497 55.663 -3.166 RESID 85 (D): CB 41.234 41.234 42.058 -0.824 RESID 85 (D): H 8.083 8.083 8.546 -0.463 RESID 86 (G): N 109.156 109.156 106.202 2.954 RESID 86 (G): CA 45.052 45.052 45.096 -0.044 RESID 86 (G): H 8.160 8.160 8.248 -0.088 RESID 87 (E): N 120.719 120.719 119.867 0.852 RESID 87 (E): HA 4.441 4.441 4.373 0.068 RESID 87 (E): CA 54.979 54.979 56.532 -1.553 RESID 87 (E): CB 30.162 30.162 30.827 -0.665 RESID 87 (E): H 8.663 8.663 7.932 0.731 RESID 88 (G): N 109.312 109.312 106.598 2.714 RESID 88 (G): CA 44.765 44.765 44.695 0.070 RESID 88 (G): H 8.417 8.417 8.274 0.143 RESID 89 (N): N 119.625 119.625 118.282 1.343 RESID 89 (N): HA 4.997 4.997 4.802 0.195 RESID 89 (N): CA 50.970 50.970 52.127 -1.157 RESID 89 (N): CB 40.088 40.088 38.945 1.143 RESID 89 (N): H 8.331 8.331 7.917 0.414 RESID 90 (W): N 121.188 121.188 122.003 -0.815 RESID 90 (W): HA 5.161 5.161 4.966 0.195 RESID 90 (W): CA 56.770 56.770 57.146 -0.376 RESID 90 (W): CB 32.261 32.261 31.358 0.903 RESID 90 (W): H 8.538 8.538 8.418 0.120 RESID 91 (L): N 121.031 121.031 118.240 2.791 RESID 91 (L): HA 4.815 4.815 5.129 -0.314 RESID 91 (L): CA 53.356 53.356 52.460 0.896 RESID 91 (L): CB 45.243 45.243 47.208 -1.965 RESID 91 (L): H 9.518 9.518 8.668 0.850 RESID 92 (E): N 119.156 119.156 121.140 -1.984 RESID 92 (E): HA 5.052 5.052 4.512 0.540 RESID 92 (E): CA 55.360 55.360 56.602 -1.242 RESID 92 (E): CB 31.402 31.402 30.647 0.755 RESID 92 (E): H 8.490 8.490 8.671 -0.181 RESID 93 (R): N 124.938 124.938 123.135 1.803 RESID 93 (R): HA 5.064 5.064 4.840 0.224 RESID 93 (R): CA 52.694 52.694 52.769 -0.075 RESID 93 (R): CB 34.161 34.161 32.677 1.484 RESID 93 (R): H 9.283 9.283 8.737 0.546 RESID 94 (P): HA 5.243 5.243 4.811 0.432 RESID 94 (P): CA 62.253 62.253 62.906 -0.653 RESID 94 (P): CB 32.574 32.574 31.272 1.302 RESID 95 (R): N 120.416 120.416 124.997 -4.581 RESID 95 (R): HA 4.696 4.696 4.664 0.032 RESID 95 (R): CA 54.623 54.623 54.529 0.094 RESID 95 (R): CB 33.392 33.392 33.818 -0.426 RESID 95 (R): H 9.115 9.115 8.904 0.211 RESID 96 (S): N 115.719 115.719 119.006 -3.287 RESID 96 (S): HA 5.781 5.781 5.381 0.400 RESID 96 (S): CA 56.824 56.824 56.784 0.040 RESID 96 (S): CB 65.906 65.906 64.436 1.470 RESID 96 (S): H 8.676 8.676 8.640 0.036 RESID 97 (L): N 126.188 126.188 127.893 -1.705 RESID 97 (L): HA 4.873 4.873 4.722 0.151 RESID 97 (L): CA 55.034 55.034 53.764 1.270 RESID 97 (L): CB 42.931 42.931 41.298 1.633 RESID 97 (L): H 9.030 9.030 9.036 -0.006 RESID 98 (T): N 113.687 113.687 114.624 -0.937 RESID 98 (T): HA 4.869 4.869 4.481 0.388 RESID 98 (T): CA 60.265 60.265 61.080 -0.815 RESID 98 (T): CB 70.650 70.650 70.033 0.617 RESID 98 (T): H 8.410 8.410 8.246 0.164 RESID 99 (L): N 126.344 126.344 123.914 2.430 RESID 99 (L): HA 4.085 4.085 3.940 0.145 RESID 99 (L): CA 55.771 55.771 55.996 -0.225 RESID 99 (L): CB 43.053 43.053 42.018 1.035 RESID 99 (L): H 7.806 7.806 8.108 -0.302 RESID 100 (K): N 128.063 128.063 123.617 4.446 RESID 100 (K): HA 4.395 4.395 3.907 0.488 RESID 100 (K): CA 55.915 55.915 56.820 -0.905 RESID 100 (K): CB 33.060 33.060 32.433 0.627 RESID 100 (K): H 8.816 8.816 8.436 0.380 RESID 101 (E): N 123.531 123.531 123.629 -0.098 RESID 101 (E): HA 3.989 3.989 4.098 -0.109 RESID 101 (E): CA 55.970 55.970 57.936 -1.966 RESID 101 (E): CB 30.589 30.589 30.320 0.269 RESID 101 (E): H 8.323 8.323 8.612 -0.289 RESID 102 (R): N 122.965 122.965 124.436 -1.471 RESID 102 (R): HA 4.367 4.367 4.437 -0.070 RESID 102 (R): CA 55.774 55.774 57.026 -1.252 RESID 102 (R): CB 30.559 30.559 31.137 -0.578 RESID 102 (R): H 8.414 8.414 8.680 -0.266 RESID 103 (S): N 117.435 117.435 114.596 2.839 RESID 103 (S): HA 4.431 4.431 4.892 -0.461 RESID 103 (S): CA 58.079 58.079 57.834 0.244 RESID 103 (S): CB 63.554 63.554 65.510 -1.956 RESID 103 (S): H 8.423 8.423 8.026 0.397 RESID 104 (L): N 124.423 124.423 120.635 3.788 RESID 104 (L): HA 4.324 4.324 4.528 -0.204 RESID 104 (L): CA 55.124 55.124 55.347 -0.223 RESID 104 (L): CB 41.989 41.989 44.664 -2.675 RESID 104 (L): H 8.369 8.369 8.151 0.218 RESID 105 (E): N 120.875 120.875 119.299 1.576 RESID 105 (E): HA 4.014 4.014 4.011 0.003 RESID 105 (E): CA 57.945 57.945 57.561 0.384 RESID 105 (E): CB 29.846 29.846 27.639 2.207 RESID 105 (E): H 8.249 8.249 8.716 -0.467 RESID 106 (H): N 120.719 120.719 115.367 5.352 RESID 106 (H): CA 56.608 56.608 54.750 1.858 RESID 106 (H): CB 32.448 32.448 29.399 3.049 RESID 106 (H): H 8.274 8.274 7.963 0.311 RESID 107 (H): HA 4.586 4.586 4.836 -0.250 RESID 107 (H): CA 55.804 55.804 55.576 0.228 RESID 107 (H): CB 30.424 30.424 32.078 -1.654 RESID 108 (H): N 125.843 125.843 117.920 7.923 RESID 108 (H): CA 57.105 57.105 55.746 1.359 RESID 108 (H): CB 30.424 30.424 33.160 -2.736 RESID 108 (H): H 7.941 7.941 8.537 -0.596 N HA C CA CB H RESID 3 (T): -5.589 -0.158 ----- 0.122 0.775 -0.345 RESID 4 (V): -6.822 0.006 ----- 0.288 2.403 -0.728 RESID 5 (R): 2.087 -0.436 ----- 1.326 -1.453 0.511 RESID 6 (Q): 1.288 ----- ----- 0.051 0.059 -0.148 RESID 7 (K): ----- -0.769 ----- -1.027 -3.745 ----- RESID 8 (G): ----- ----- ----- 0.447 ----- 0.172 RESID 9 (N): 0.202 0.030 ----- -1.065 -0.001 -0.296 RESID 10 (K): 1.533 -0.165 ----- 0.141 -0.126 0.507 RESID 11 (V): 4.597 0.119 ----- -0.361 -0.038 0.635 RESID 12 (I): 11.396 -0.373 ----- 0.221 -1.823 0.384 RESID 13 (K): 1.898 -0.684 ----- -1.179 0.508 -0.621 RESID 14 (P): ----- -0.362 ----- -0.004 -0.547 ----- RESID 15 (D): 3.566 -0.242 ----- -1.138 -0.436 -0.041 RESID 16 (E): 8.294 0.326 ----- -1.064 0.687 0.694 RESID 17 (T): 0.948 0.235 ----- -1.953 0.626 0.461 RESID 18 (R): 3.536 -0.411 ----- 0.453 -0.873 -1.067 RESID 19 (V): 8.354 -0.441 ----- 0.628 -2.587 0.297 RESID 20 (K): 1.167 -0.517 ----- 0.990 -0.281 -0.270 RESID 21 (Q): 4.583 -0.179 ----- 1.427 -2.562 2.372 RESID 22 (F): 5.923 -0.268 ----- 1.529 -0.378 0.581 RESID 23 (L): -3.993 -0.106 ----- -0.103 0.194 1.158 RESID 24 (E): -1.847 0.353 ----- -1.020 0.050 -0.697 RESID 25 (G): -1.112 ----- ----- 0.185 ----- 0.337 RESID 26 (F): -2.189 -0.168 ----- -0.279 1.756 -0.805 RESID 27 (N): 0.255 -0.054 ----- -0.898 -1.088 0.162 RESID 28 (I): 8.463 -0.127 ----- 1.663 0.560 1.459 RESID 29 (E): 0.267 0.042 ----- -0.447 -0.805 0.251 RESID 30 (T): 0.087 0.221 ----- -1.831 0.723 0.017 RESID 31 (F): 0.424 0.444 ----- 0.136 -0.071 0.133 RESID 32 (E): -2.331 0.036 ----- -1.129 0.280 -0.714 RESID 33 (M): 0.388 0.406 ----- -1.134 -1.125 0.574 RESID 34 (V): -1.640 0.043 ----- -0.499 -0.743 0.096 RESID 35 (G): -0.471 ----- ----- -0.315 ----- -0.503 RESID 36 (T): -2.448 0.490 ----- -1.030 0.934 0.234 RESID 37 (L): -2.501 -0.193 ----- 1.381 1.718 0.143 RESID 38 (S): 1.127 0.068 ----- -0.294 -0.409 0.198 RESID 39 (N): 1.836 ----- ----- -1.418 -0.105 0.244 RESID 40 (A): ----- 0.050 ----- 0.037 -0.036 ----- RESID 41 (Q): -2.097 0.075 ----- 0.109 -0.590 0.176 RESID 42 (G): 2.124 ----- ----- 0.119 ----- 0.270 RESID 43 (T): -0.828 -1.254 ----- 8.193 1.077 -0.100 RESID 44 (F): -1.797 0.082 ----- -0.267 0.673 0.390 RESID 45 (A): -0.279 0.134 ----- -0.503 0.606 0.497 RESID 46 (L): -4.426 0.286 ----- -1.203 -0.005 -0.259 RESID 47 (V): -2.095 0.347 ----- 0.617 -1.649 0.260 RESID 48 (K): 4.556 0.456 ----- 0.496 -0.681 1.016 RESID 49 (G): 3.262 ----- ----- -0.880 ----- 0.199 RESID 50 (A): 2.166 -0.129 ----- 0.004 -0.182 0.115 RESID 51 (G): 1.975 ----- ----- 0.265 ----- 0.224 RESID 52 (G): 1.974 ----- ----- 0.106 ----- -0.150 RESID 53 (V): 4.661 -0.055 ----- 2.386 -0.517 -0.461 RESID 54 (H): 3.052 -0.434 ----- 0.659 1.051 0.285 RESID 55 (R): 0.254 -0.415 ----- 0.406 -2.572 0.241 RESID 56 (V): 6.445 -0.308 ----- 0.910 0.006 0.570 RESID 57 (R): 1.783 0.107 ----- -0.097 1.608 1.025 RESID 58 (V): -0.487 -0.134 ----- 0.081 0.715 0.078 RESID 59 (G): 0.836 ----- ----- 0.042 ----- 0.376 RESID 60 (D): -0.764 0.344 ----- -0.774 -0.002 -0.252 RESID 61 (Y): -0.972 0.041 ----- 0.021 0.776 -0.485 RESID 62 (L): 0.712 -0.877 ----- -0.226 0.591 0.535 RESID 63 (G): 0.268 ----- ----- -0.818 ----- -0.194 RESID 64 (R): -6.473 0.260 ----- -0.616 0.115 0.075 RESID 65 (N): 6.422 0.732 ----- 0.538 1.283 1.430 RESID 66 (D): 0.039 -0.396 ----- -0.529 1.030 1.568 RESID 67 (G): -5.466 ----- ----- 2.755 ----- -0.883 RESID 68 (K): 2.499 -0.926 ----- 0.277 -0.296 -0.763 RESID 69 (V): -0.803 0.304 ----- -1.131 -0.660 0.620 RESID 70 (V): -1.599 0.106 ----- -0.568 -0.933 0.364 RESID 71 (G): 1.277 ----- ----- 1.782 ----- -0.427 RESID 72 (I): 1.412 0.157 ----- 0.701 1.665 0.016 RESID 73 (S): 1.612 -0.108 ----- 0.037 0.601 -0.073 RESID 74 (E): -1.131 -0.121 ----- -0.922 -1.423 0.051 RESID 75 (G): -3.248 ----- ----- 0.035 ----- 0.149 RESID 76 (K): 1.844 0.120 ----- 1.083 0.342 -0.054 RESID 77 (I): -0.550 -0.087 ----- 0.944 1.398 0.113 RESID 78 (D): -2.265 0.056 ----- -0.272 1.280 0.524 RESID 79 (V): 8.099 0.129 ----- -0.142 -0.148 -0.173 RESID 80 (I): 4.416 -0.175 ----- 2.195 1.029 -0.191 RESID 81 (E): -1.136 -0.388 ----- 0.564 -0.576 -0.498 RESID 82 (I): -0.986 0.265 ----- 1.250 0.972 -0.344 RESID 83 (V): -6.252 0.383 ----- -0.254 -2.438 0.088 RESID 84 (P): ----- 0.536 ----- -0.339 0.221 ----- RESID 85 (D): -4.034 0.111 ----- -3.166 -0.824 -0.463 RESID 86 (G): 2.954 ----- ----- -0.044 ----- -0.088 RESID 87 (E): 0.852 0.068 ----- -1.553 -0.665 0.731 RESID 88 (G): 2.714 ----- ----- 0.070 ----- 0.143 RESID 89 (N): 1.343 0.195 ----- -1.157 1.143 0.414 RESID 90 (W): -0.815 0.195 ----- -0.376 0.903 0.120 RESID 91 (L): 2.791 -0.314 ----- 0.896 -1.965 0.850 RESID 92 (E): -1.984 0.540 ----- -1.242 0.755 -0.181 RESID 93 (R): 1.803 0.224 ----- -0.075 1.484 0.546 RESID 94 (P): ----- 0.432 ----- -0.653 1.302 ----- RESID 95 (R): -4.581 0.032 ----- 0.094 -0.426 0.211 RESID 96 (S): -3.287 0.400 ----- 0.040 1.470 0.036 RESID 97 (L): -1.705 0.151 ----- 1.270 1.633 -0.006 RESID 98 (T): -0.937 0.388 ----- -0.815 0.617 0.164 RESID 99 (L): 2.430 0.145 ----- -0.225 1.035 -0.302 RESID 100 (K): 4.446 0.488 ----- -0.905 0.627 0.380 RESID 101 (E): -0.098 -0.109 ----- -1.966 0.269 -0.289 RESID 102 (R): -1.471 -0.070 ----- -1.252 -0.578 -0.266 RESID 103 (S): 2.839 -0.461 ----- 0.244 -1.956 0.397 RESID 104 (L): 3.788 -0.204 ----- -0.223 -2.675 0.218 RESID 105 (E): 1.576 0.003 ----- 0.384 2.207 -0.467 RESID 106 (H): 5.352 ----- ----- 1.858 3.049 0.311 RESID 107 (H): ----- -0.250 ----- 0.228 -1.654 ----- RESID 108 (H): 7.923 ----- ----- 1.359 -2.736 -0.596 DATA CS_STAT_INFO N RMS: 3.555 ppm Count: 99 Average Difference: -0.820 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 117 Average Difference: -0.011 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 107 Average Difference: -0.029 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 93 Average Difference: 0.009 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 100 Average Difference: -0.132 +/- 0.546 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.643 -0.268 RESID 2 (L): CA 55.350 55.350 55.872 -0.522 RESID 2 (L): CB 42.048 42.048 42.774 -0.726 RESID 3 (T): N 114.937 114.937 115.033 -0.096 RESID 3 (T): HA 4.205 4.205 4.519 -0.314 RESID 3 (T): CA 62.493 62.493 61.788 0.704 RESID 3 (T): CB 69.391 69.391 69.770 -0.380 RESID 3 (T): H 8.316 8.316 7.666 0.650 RESID 4 (V): N 122.438 122.438 123.871 -1.433 RESID 4 (V): HA 4.068 4.068 4.363 -0.295 RESID 4 (V): CA 62.493 62.493 61.652 0.841 RESID 4 (V): CB 32.358 32.358 32.115 0.243 RESID 4 (V): H 7.953 7.953 8.465 -0.512 RESID 5 (R): N 124.781 124.781 126.942 -2.161 RESID 5 (R): HA 4.350 4.350 4.431 -0.081 RESID 5 (R): CA 55.842 55.842 56.112 -0.270 RESID 5 (R): CB 30.643 30.643 31.235 -0.592 RESID 5 (R): H 8.319 8.319 8.378 -0.059 RESID 6 (Q): N 121.656 121.656 119.121 2.535 RESID 6 (Q): CA 55.842 55.842 55.284 0.558 RESID 6 (Q): CB 29.189 29.189 29.738 -0.550 RESID 6 (Q): H 8.373 8.373 8.300 0.073 RESID 7 (K): HA 3.809 3.809 4.597 -0.788 RESID 7 (K): CA 54.832 54.832 55.892 -1.060 RESID 7 (K): CB 30.063 30.063 33.239 -3.175 RESID 8 (G): CA 44.729 44.729 45.302 -0.573 RESID 8 (G): H 8.407 8.407 8.480 -0.073 RESID 9 (N): N 118.812 118.812 116.158 2.654 RESID 9 (N): HA 4.716 4.716 4.910 -0.194 RESID 9 (N): CA 52.883 52.883 52.811 0.072 RESID 9 (N): CB 38.892 38.892 38.632 0.260 RESID 9 (N): H 8.337 8.337 8.498 -0.161 RESID 10 (K): N 122.131 122.131 117.455 4.676 RESID 10 (K): HA 4.332 4.332 4.588 -0.256 RESID 10 (K): CA 55.970 55.970 55.842 0.128 RESID 10 (K): CB 32.574 32.574 34.441 -1.867 RESID 10 (K): H 8.253 8.253 7.504 0.749 RESID 11 (V): N 123.026 123.026 119.249 3.777 RESID 11 (V): HA 4.136 4.136 4.296 -0.160 RESID 11 (V): CA 62.005 62.005 61.814 0.191 RESID 11 (V): CB 32.822 32.822 34.120 -1.298 RESID 11 (V): H 8.428 8.428 8.516 -0.088 RESID 12 (I): N 127.174 127.174 125.208 1.966 RESID 12 (I): HA 4.104 4.104 4.033 0.071 RESID 12 (I): CA 60.002 60.002 61.930 -1.928 RESID 12 (I): CB 37.733 37.733 38.102 -0.369 RESID 12 (I): H 8.345 8.345 8.274 0.071 RESID 13 (K): N 122.906 122.906 125.791 -2.885 RESID 13 (K): HA 3.817 3.817 4.335 -0.518 RESID 13 (K): CA 53.957 53.957 55.034 -1.077 RESID 13 (K): CB 32.517 32.517 32.520 -0.004 RESID 13 (K): H 7.662 7.662 8.357 -0.695 RESID 14 (P): HA 3.925 3.925 4.309 -0.384 RESID 14 (P): CA 62.537 62.537 62.846 -0.309 RESID 14 (P): CB 31.593 31.593 32.089 -0.496 RESID 15 (D): N 121.969 121.969 120.964 1.005 RESID 15 (D): HA 4.523 4.523 4.764 -0.241 RESID 15 (D): CA 52.974 52.974 52.911 0.063 RESID 15 (D): CB 40.470 40.470 43.034 -2.564 RESID 15 (D): H 8.607 8.607 8.232 0.375 RESID 16 (E): N 126.813 126.813 118.189 8.624 RESID 16 (E): HA 4.192 4.192 4.396 -0.204 RESID 16 (E): CA 57.651 57.651 56.903 0.748 RESID 16 (E): CB 29.207 29.207 29.906 -0.699 RESID 16 (E): H 9.032 9.032 8.538 0.494 RESID 17 (T): N 110.875 110.875 114.070 -3.195 RESID 17 (T): HA 4.313 4.313 4.295 0.018 RESID 17 (T): CA 61.660 61.660 61.689 -0.029 RESID 17 (T): CB 69.392 69.392 68.798 0.594 RESID 17 (T): H 8.453 8.453 7.884 0.569 RESID 18 (R): N 124.313 124.313 122.328 1.985 RESID 18 (R): HA 4.107 4.107 4.261 -0.154 RESID 18 (R): CA 55.933 55.933 56.342 -0.409 RESID 18 (R): CB 31.021 31.021 30.439 0.582 RESID 18 (R): H 6.969 6.969 8.060 -1.091 RESID 19 (V): N 127.750 127.750 120.777 6.973 RESID 19 (V): HA 3.793 3.793 4.006 -0.213 RESID 19 (V): CA 62.530 62.530 63.094 -0.564 RESID 19 (V): CB 31.021 31.021 32.103 -1.082 RESID 19 (V): H 8.494 8.494 8.328 0.166 RESID 20 (K): N 129.005 129.005 125.783 3.222 RESID 20 (K): HA 4.082 4.082 4.498 -0.416 RESID 20 (K): CA 56.797 56.797 54.643 2.154 RESID 20 (K): CB 33.025 33.025 30.667 2.358 RESID 20 (K): H 8.406 8.406 8.267 0.139 RESID 21 (Q): N 122.125 122.125 121.257 0.868 RESID 21 (Q): HA 4.431 4.431 4.165 0.266 RESID 21 (Q): CA 56.697 56.697 56.532 0.165 RESID 21 (Q): CB 29.207 29.207 29.261 -0.053 RESID 21 (Q): H 9.783 9.783 8.160 1.623 RESID 22 (F): N 126.785 126.785 118.595 8.190 RESID 22 (F): HA 4.292 4.292 4.341 -0.049 RESID 22 (F): CA 61.906 61.906 60.988 0.918 RESID 22 (F): CB 39.105 39.105 39.083 0.022 RESID 22 (F): H 9.214 9.214 8.388 0.826 RESID 23 (L): N 115.846 115.846 119.083 -3.237 RESID 23 (L): HA 4.120 4.120 4.209 -0.089 RESID 23 (L): CA 56.358 56.358 56.162 0.196 RESID 23 (L): CB 40.097 40.097 39.896 0.201 RESID 23 (L): H 9.173 9.173 7.937 1.236 RESID 24 (E): N 117.032 117.032 117.290 -0.258 RESID 24 (E): HA 4.811 4.811 4.457 0.354 RESID 24 (E): CA 56.655 56.655 57.108 -0.453 RESID 24 (E): CB 29.298 29.298 29.203 0.095 RESID 24 (E): H 7.789 7.789 8.347 -0.558 RESID 25 (G): N 105.050 105.050 106.502 -1.452 RESID 25 (G): CA 44.407 44.407 44.478 -0.071 RESID 25 (G): H 7.640 7.640 7.353 0.287 RESID 26 (F): N 115.467 115.467 117.912 -2.445 RESID 26 (F): HA 4.504 4.504 4.782 -0.278 RESID 26 (F): CA 55.527 55.527 55.507 0.020 RESID 26 (F): CB 43.117 43.117 40.506 2.611 RESID 26 (F): H 6.508 6.508 7.274 -0.766 RESID 27 (N): N 118.006 118.006 117.424 0.582 RESID 27 (N): HA 4.488 4.488 4.563 -0.075 RESID 27 (N): CA 53.029 53.029 53.436 -0.407 RESID 27 (N): CB 37.718 37.718 38.751 -1.033 RESID 27 (N): H 8.788 8.788 8.513 0.275 RESID 28 (I): N 129.126 129.126 120.611 8.515 RESID 28 (I): HA 3.688 3.688 3.980 -0.292 RESID 28 (I): CA 63.907 63.907 61.955 1.952 RESID 28 (I): CB 39.043 39.043 38.510 0.533 RESID 28 (I): H 9.557 9.557 8.132 1.425 RESID 29 (E): N 120.068 120.068 118.574 1.494 RESID 29 (E): HA 4.229 4.229 4.105 0.124 RESID 29 (E): CA 58.347 58.347 58.246 0.101 RESID 29 (E): CB 28.129 28.129 29.348 -1.219 RESID 29 (E): H 9.064 9.064 8.588 0.476 RESID 30 (T): N 109.404 109.404 110.349 -0.945 RESID 30 (T): HA 4.303 4.303 4.003 0.300 RESID 30 (T): CA 62.079 62.079 63.554 -1.475 RESID 30 (T): CB 69.583 69.583 68.748 0.835 RESID 30 (T): H 7.789 7.789 7.739 0.050 RESID 31 (F): N 120.250 120.250 119.467 0.783 RESID 31 (F): HA 5.426 5.426 4.792 0.634 RESID 31 (F): CA 55.456 55.456 55.361 0.095 RESID 31 (F): CB 39.993 39.993 40.469 -0.476 RESID 31 (F): H 7.236 7.236 6.975 0.261 RESID 32 (E): N 118.531 118.531 120.515 -1.984 RESID 32 (E): HA 4.787 4.787 4.703 0.084 RESID 32 (E): CA 53.929 53.929 54.533 -0.604 RESID 32 (E): CB 33.693 33.693 32.483 1.210 RESID 32 (E): H 8.644 8.644 9.425 -0.781 RESID 33 (M): N 127.438 127.438 126.534 0.904 RESID 33 (M): HA 4.643 4.643 4.205 0.438 RESID 33 (M): CA 56.411 56.411 57.426 -1.015 RESID 33 (M): CB 32.050 32.050 33.362 -1.312 RESID 33 (M): H 9.679 9.679 9.159 0.520 RESID 34 (V): N 119.176 119.176 124.724 -5.548 RESID 34 (V): HA 4.774 4.774 4.458 0.316 RESID 34 (V): CA 60.996 60.996 60.891 0.105 RESID 34 (V): CB 32.849 32.849 33.728 -0.879 RESID 34 (V): H 8.897 8.897 8.660 0.237 RESID 35 (G): N 108.249 108.249 107.142 1.107 RESID 35 (G): CA 45.184 45.184 45.329 -0.145 RESID 35 (G): H 7.589 7.589 8.122 -0.533 RESID 36 (T): N 110.562 110.562 113.033 -2.471 RESID 36 (T): HA 5.088 5.088 4.624 0.464 RESID 36 (T): CA 60.060 60.060 60.889 -0.829 RESID 36 (T): CB 72.335 72.335 71.567 0.769 RESID 36 (T): H 8.300 8.300 8.065 0.235 RESID 37 (L): N 122.334 122.334 124.166 -1.832 RESID 37 (L): HA 4.705 4.705 4.896 -0.191 RESID 37 (L): CA 54.521 54.521 53.276 1.244 RESID 37 (L): CB 46.315 46.315 44.848 1.467 RESID 37 (L): H 8.886 8.886 8.769 0.117 RESID 38 (S): N 119.156 119.156 118.525 0.631 RESID 38 (S): HA 5.489 5.489 5.514 -0.025 RESID 38 (S): CA 56.819 56.819 57.186 -0.367 RESID 38 (S): CB 64.655 64.655 64.916 -0.261 RESID 38 (S): H 8.694 8.694 8.517 0.177 RESID 39 (N): N 124.156 124.156 122.698 1.458 RESID 39 (N): CA 51.804 51.804 53.425 -1.621 RESID 39 (N): CB 38.863 38.863 39.052 -0.189 RESID 39 (N): H 9.068 9.068 8.798 0.270 RESID 40 (A): HA 4.167 4.167 4.116 0.051 RESID 40 (A): CA 54.726 54.726 54.613 0.113 RESID 40 (A): CB 18.211 18.211 18.394 -0.183 RESID 41 (Q): N 114.937 114.937 116.850 -1.913 RESID 41 (Q): HA 4.350 4.350 4.211 0.139 RESID 41 (Q): CA 56.695 56.695 57.084 -0.389 RESID 41 (Q): CB 28.988 28.988 29.805 -0.817 RESID 41 (Q): H 8.399 8.399 8.269 0.130 RESID 42 (G): N 108.502 108.502 104.801 3.701 RESID 42 (G): CA 44.571 44.571 44.361 0.210 RESID 42 (G): H 7.892 7.892 7.610 0.282 RESID 43 (T): N 116.344 116.344 117.460 -1.116 RESID 43 (T): HA 3.749 3.749 5.041 -1.292 RESID 43 (T): CA 69.834 69.834 61.626 8.208 RESID 43 (T): CB 70.316 70.316 69.363 0.953 RESID 43 (T): H 7.762 7.762 7.861 -0.099 RESID 44 (F): N 123.688 123.688 125.744 -2.056 RESID 44 (F): HA 5.106 5.106 4.686 0.420 RESID 44 (F): CA 55.547 55.547 56.170 -0.623 RESID 44 (F): CB 41.905 41.905 41.523 0.382 RESID 44 (F): H 9.283 9.283 9.068 0.215 RESID 45 (A): N 122.438 122.438 122.702 -0.264 RESID 45 (A): HA 4.951 4.951 4.827 0.124 RESID 45 (A): CA 50.110 50.110 50.627 -0.517 RESID 45 (A): CB 21.637 21.637 21.014 0.623 RESID 45 (A): H 9.579 9.579 9.144 0.435 RESID 46 (L): N 121.500 121.500 126.086 -4.586 RESID 46 (L): HA 5.143 5.143 5.111 0.032 RESID 46 (L): CA 52.982 52.982 53.961 -0.979 RESID 46 (L): CB 42.418 42.418 42.768 -0.350 RESID 46 (L): H 8.472 8.472 8.760 -0.288 RESID 47 (V): N 122.125 122.125 122.652 -0.527 RESID 47 (V): HA 4.915 4.915 4.501 0.414 RESID 47 (V): CA 59.423 59.423 59.484 -0.062 RESID 47 (V): CB 34.828 34.828 35.658 -0.830 RESID 47 (V): H 9.175 9.175 8.932 0.243 RESID 48 (K): N 129.000 129.000 124.254 4.746 RESID 48 (K): HA 5.198 5.198 4.862 0.336 RESID 48 (K): CA 54.726 54.726 53.926 0.800 RESID 48 (K): CB 35.033 35.033 36.013 -0.980 RESID 48 (K): H 9.675 9.675 8.730 0.945 RESID 49 (G): N 113.844 113.844 110.850 2.994 RESID 49 (G): CA 44.876 44.876 45.689 -0.813 RESID 49 (G): H 8.792 8.792 8.627 0.165 RESID 50 (A): N 123.844 123.844 121.639 2.205 RESID 50 (A): HA 3.452 3.452 3.559 -0.107 RESID 50 (A): CA 52.982 52.982 52.962 0.020 RESID 50 (A): CB 16.950 16.950 17.175 -0.225 RESID 50 (A): H 8.963 8.963 8.784 0.179 RESID 51 (G): N 105.406 105.406 103.338 2.068 RESID 51 (G): CA 45.544 45.544 45.305 0.239 RESID 51 (G): H 8.582 8.582 8.321 0.261 RESID 52 (G): N 108.644 108.644 106.774 1.870 RESID 52 (G): CA 45.149 45.149 44.855 0.294 RESID 52 (G): H 7.692 7.692 7.854 -0.162 RESID 53 (V): N 121.656 121.656 116.217 5.439 RESID 53 (V): HA 4.587 4.587 4.687 -0.100 RESID 53 (V): CA 61.745 61.745 59.796 1.949 RESID 53 (V): CB 32.967 32.967 33.960 -0.993 RESID 53 (V): H 7.928 7.928 8.430 -0.502 RESID 54 (H): N 128.219 128.219 124.990 3.229 RESID 54 (H): HA 4.623 4.623 5.023 -0.400 RESID 54 (H): CA 54.866 54.866 54.090 0.777 RESID 54 (H): CB 34.303 34.303 33.326 0.977 RESID 54 (H): H 9.188 9.188 8.892 0.296 RESID 55 (R): N 122.125 122.125 121.904 0.221 RESID 55 (R): HA 5.027 5.027 5.412 -0.385 RESID 55 (R): CA 55.284 55.284 54.902 0.382 RESID 55 (R): CB 30.757 30.757 33.319 -2.562 RESID 55 (R): H 8.816 8.816 8.576 0.240 RESID 56 (V): N 124.229 124.229 118.073 6.156 RESID 56 (V): HA 4.708 4.708 5.066 -0.358 RESID 56 (V): CA 60.682 60.682 59.828 0.854 RESID 56 (V): CB 35.467 35.467 35.520 -0.054 RESID 56 (V): H 9.444 9.444 8.985 0.459 RESID 57 (R): N 124.554 124.554 121.599 2.955 RESID 57 (R): HA 4.823 4.823 4.712 0.111 RESID 57 (R): CA 53.324 53.324 53.466 -0.142 RESID 57 (R): CB 33.985 33.985 32.123 1.862 RESID 57 (R): H 9.124 9.124 9.344 -0.220 RESID 58 (V): N 120.250 120.250 119.603 0.647 RESID 58 (V): HA 3.355 3.355 3.612 -0.257 RESID 58 (V): CA 65.446 65.446 64.742 0.704 RESID 58 (V): CB 30.932 30.932 30.071 0.861 RESID 58 (V): H 8.327 8.327 8.455 -0.128 RESID 59 (G): N 117.437 117.437 115.903 1.534 RESID 59 (G): CA 44.575 44.575 44.600 -0.025 RESID 59 (G): H 9.097 9.097 8.626 0.471 RESID 60 (D): N 121.031 121.031 122.061 -1.030 RESID 60 (D): HA 4.951 4.951 4.543 0.408 RESID 60 (D): CA 54.342 54.342 55.312 -0.970 RESID 60 (D): CB 41.758 41.758 41.745 0.014 RESID 60 (D): H 7.800 7.800 7.962 -0.162 RESID 61 (Y): N 115.406 115.406 116.289 -0.883 RESID 61 (Y): HA 5.590 5.590 5.530 0.060 RESID 61 (Y): CA 56.792 56.792 56.614 0.178 RESID 61 (Y): CB 42.570 42.570 41.830 0.740 RESID 61 (Y): H 7.834 7.834 8.340 -0.506 RESID 62 (L): N 117.750 117.750 116.573 1.177 RESID 62 (L): HA 4.301 4.301 5.181 -0.880 RESID 62 (L): CA 53.997 53.997 54.063 -0.066 RESID 62 (L): CB 46.770 46.770 46.103 0.666 RESID 62 (L): H 9.362 9.362 8.809 0.553 RESID 63 (G): N 107.303 107.303 107.054 0.249 RESID 63 (G): CA 44.288 44.288 45.345 -1.057 RESID 63 (G): H 7.945 7.945 8.150 -0.205 RESID 64 (R): N 113.687 113.687 120.513 -6.826 RESID 64 (R): HA 4.441 4.441 4.267 0.174 RESID 64 (R): CA 57.269 57.269 57.366 -0.097 RESID 64 (R): CB 30.746 30.746 30.533 0.213 RESID 64 (R): H 8.424 8.424 8.506 -0.082 RESID 65 (N): N 121.626 121.626 116.645 4.981 RESID 65 (N): HA 5.499 5.499 4.716 0.783 RESID 65 (N): CA 53.356 53.356 53.011 0.344 RESID 65 (N): CB 39.516 39.516 38.284 1.232 RESID 65 (N): H 9.529 9.529 8.020 1.509 RESID 66 (D): N 116.656 116.656 116.405 0.251 RESID 66 (D): HA 3.899 3.899 4.261 -0.362 RESID 66 (D): CA 54.788 54.788 55.304 -0.516 RESID 66 (D): CB 39.420 39.420 38.895 0.525 RESID 66 (D): H 9.397 9.397 7.733 1.664 RESID 67 (G): N 100.587 100.587 106.576 -5.989 RESID 67 (G): CA 48.011 48.011 45.260 2.751 RESID 67 (G): H 7.424 7.424 8.393 -0.969 RESID 68 (K): N 130.952 130.952 128.226 2.726 RESID 68 (K): HA 3.848 3.848 4.871 -1.023 RESID 68 (K): CA 54.979 54.979 54.799 0.180 RESID 68 (K): CB 34.457 34.457 34.724 -0.267 RESID 68 (K): H 8.121 8.121 8.850 -0.729 RESID 69 (V): N 126.813 126.813 126.768 0.045 RESID 69 (V): HA 4.112 4.112 3.810 0.302 RESID 69 (V): CA 63.283 63.283 64.543 -1.260 RESID 69 (V): CB 30.734 30.734 30.979 -0.245 RESID 69 (V): H 9.113 9.113 8.407 0.706 RESID 70 (V): N 122.594 122.594 122.392 0.202 RESID 70 (V): HA 4.605 4.605 4.446 0.159 RESID 70 (V): CA 60.897 60.897 61.762 -0.865 RESID 70 (V): CB 32.643 32.643 33.524 -0.881 RESID 70 (V): H 8.968 8.968 8.643 0.325 RESID 71 (G): N 110.562 110.562 109.462 1.100 RESID 71 (G): CA 46.199 46.199 44.395 1.804 RESID 71 (G): H 7.638 7.638 8.019 -0.381 RESID 72 (I): N 123.063 123.063 121.869 1.194 RESID 72 (I): HA 4.459 4.459 4.336 0.123 RESID 72 (I): CA 61.374 61.374 60.672 0.702 RESID 72 (I): CB 42.381 42.381 40.220 2.161 RESID 72 (I): H 8.404 8.404 8.362 0.042 RESID 73 (S): N 123.531 123.531 123.321 0.210 RESID 73 (S): HA 4.723 4.723 4.851 -0.128 RESID 73 (S): CA 56.220 56.220 56.996 -0.776 RESID 73 (S): CB 65.450 65.450 64.576 0.873 RESID 73 (S): H 8.801 8.801 8.843 -0.042 RESID 74 (E): N 116.656 116.656 117.637 -0.981 RESID 74 (E): HA 4.304 4.304 4.346 -0.042 RESID 74 (E): CA 55.730 55.730 57.202 -1.472 RESID 74 (E): CB 29.102 29.102 30.273 -1.171 RESID 74 (E): H 8.537 8.537 8.552 -0.015 RESID 75 (G): N 102.989 102.989 105.908 -2.919 RESID 75 (G): CA 45.018 45.018 44.751 0.267 RESID 75 (G): H 8.124 8.124 8.162 -0.038 RESID 76 (K): N 120.094 120.094 117.280 2.814 RESID 76 (K): HA 5.261 5.261 5.156 0.105 RESID 76 (K): CA 56.601 56.601 55.449 1.152 RESID 76 (K): CB 35.411 35.411 35.622 -0.211 RESID 76 (K): H 7.546 7.546 7.560 -0.014 RESID 77 (I): N 121.344 121.344 121.066 0.278 RESID 77 (I): HA 4.550 4.550 4.635 -0.085 RESID 77 (I): CA 59.847 59.847 58.947 0.900 RESID 77 (I): CB 41.616 41.616 40.239 1.377 RESID 77 (I): H 8.776 8.776 8.620 0.156 RESID 78 (D): N 126.813 126.813 129.221 -2.408 RESID 78 (D): HA 5.201 5.201 5.173 0.028 RESID 78 (D): CA 54.120 54.120 54.878 -0.758 RESID 78 (D): CB 42.952 42.952 41.623 1.329 RESID 78 (D): H 8.964 8.964 8.453 0.511 RESID 79 (V): N 124.156 124.156 116.701 7.455 RESID 79 (V): HA 5.179 5.179 5.027 0.152 RESID 79 (V): CA 59.274 59.274 59.476 -0.202 RESID 79 (V): CB 36.079 36.079 36.224 -0.145 RESID 79 (V): H 9.060 9.060 9.282 -0.222 RESID 80 (I): N 126.656 126.656 122.670 3.986 RESID 80 (I): HA 4.495 4.495 4.609 -0.115 RESID 80 (I): CA 61.183 61.183 58.977 2.206 RESID 80 (I): CB 39.287 39.287 37.723 1.564 RESID 80 (I): H 8.812 8.812 8.969 -0.157 RESID 81 (E): N 126.656 126.656 127.840 -1.184 RESID 81 (E): HA 4.622 4.622 4.780 -0.158 RESID 81 (E): CA 55.074 55.074 54.903 0.171 RESID 81 (E): CB 32.643 32.643 33.179 -0.536 RESID 81 (E): H 8.283 8.283 8.692 -0.409 RESID 82 (I): N 120.094 120.094 120.607 -0.513 RESID 82 (I): HA 5.033 5.033 5.064 -0.031 RESID 82 (I): CA 60.228 60.228 58.760 1.468 RESID 82 (I): CB 39.038 39.038 38.766 0.272 RESID 82 (I): H 8.252 8.252 8.408 -0.156 RESID 83 (V): N 120.094 120.094 119.849 0.245 RESID 83 (V): HA 5.222 5.222 5.143 0.079 RESID 83 (V): CA 57.223 57.223 57.843 -0.619 RESID 83 (V): CB 33.593 33.593 34.477 -0.884 RESID 83 (V): H 9.201 9.201 9.020 0.181 RESID 84 (P): HA 4.375 4.375 4.283 0.092 RESID 84 (P): CA 62.042 62.042 62.587 -0.545 RESID 84 (P): CB 31.857 31.857 32.337 -0.480 RESID 85 (D): N 120.250 120.250 120.842 -0.592 RESID 85 (D): HA 4.505 4.505 4.704 -0.199 RESID 85 (D): CA 52.497 52.497 55.528 -3.030 RESID 85 (D): CB 41.234 41.234 42.339 -1.105 RESID 85 (D): H 8.083 8.083 8.340 -0.257 RESID 86 (G): N 109.156 109.156 106.123 3.033 RESID 86 (G): CA 45.052 45.052 45.770 -0.718 RESID 86 (G): H 8.160 8.160 8.302 -0.142 RESID 87 (E): N 120.719 120.719 120.836 -0.117 RESID 87 (E): HA 4.441 4.441 4.523 -0.082 RESID 87 (E): CA 54.979 54.979 56.423 -1.444 RESID 87 (E): CB 30.162 30.162 30.754 -0.592 RESID 87 (E): H 8.663 8.663 8.447 0.216 RESID 88 (G): N 109.312 109.312 107.645 1.667 RESID 88 (G): CA 44.765 44.765 44.729 0.036 RESID 88 (G): H 8.417 8.417 8.109 0.308 RESID 89 (N): N 119.625 119.625 117.785 1.840 RESID 89 (N): HA 4.997 4.997 4.695 0.302 RESID 89 (N): CA 50.970 50.970 52.361 -1.391 RESID 89 (N): CB 40.088 40.088 39.483 0.605 RESID 89 (N): H 8.331 8.331 7.694 0.637 RESID 90 (W): N 121.188 121.188 118.430 2.758 RESID 90 (W): HA 5.161 5.161 5.212 -0.051 RESID 90 (W): CA 56.770 56.770 56.655 0.115 RESID 90 (W): CB 32.261 32.261 32.102 0.159 RESID 90 (W): H 8.538 8.538 8.571 -0.033 RESID 91 (L): N 121.031 121.031 118.692 2.339 RESID 91 (L): HA 4.815 4.815 4.745 0.070 RESID 91 (L): CA 53.356 53.356 53.267 0.089 RESID 91 (L): CB 45.243 45.243 46.510 -1.266 RESID 91 (L): H 9.518 9.518 9.154 0.364 RESID 92 (E): N 119.156 119.156 121.049 -1.893 RESID 92 (E): HA 5.052 5.052 4.610 0.442 RESID 92 (E): CA 55.360 55.360 56.136 -0.776 RESID 92 (E): CB 31.402 31.402 30.640 0.763 RESID 92 (E): H 8.490 8.490 8.672 -0.182 RESID 93 (R): N 124.938 124.938 121.224 3.714 RESID 93 (R): HA 5.064 5.064 4.804 0.260 RESID 93 (R): CA 52.694 52.694 53.071 -0.377 RESID 93 (R): CB 34.161 34.161 32.753 1.408 RESID 93 (R): H 9.283 9.283 8.586 0.697 RESID 94 (P): HA 5.243 5.243 4.721 0.522 RESID 94 (P): CA 62.253 62.253 63.084 -0.832 RESID 94 (P): CB 32.574 32.574 31.670 0.904 RESID 95 (R): N 120.416 120.416 125.002 -4.586 RESID 95 (R): HA 4.696 4.696 4.817 -0.121 RESID 95 (R): CA 54.623 54.623 54.387 0.236 RESID 95 (R): CB 33.392 33.392 35.337 -1.944 RESID 95 (R): H 9.115 9.115 8.895 0.220 RESID 96 (S): N 115.719 115.719 116.981 -1.262 RESID 96 (S): HA 5.781 5.781 5.382 0.399 RESID 96 (S): CA 56.824 56.824 57.234 -0.410 RESID 96 (S): CB 65.906 65.906 64.841 1.065 RESID 96 (S): H 8.676 8.676 8.467 0.209 RESID 97 (L): N 126.188 126.188 127.484 -1.296 RESID 97 (L): HA 4.873 4.873 4.599 0.274 RESID 97 (L): CA 55.034 55.034 54.222 0.812 RESID 97 (L): CB 42.931 42.931 41.060 1.871 RESID 97 (L): H 9.030 9.030 9.037 -0.007 RESID 98 (T): N 113.687 113.687 114.586 -0.899 RESID 98 (T): HA 4.869 4.869 4.442 0.427 RESID 98 (T): CA 60.265 60.265 61.314 -1.049 RESID 98 (T): CB 70.650 70.650 69.896 0.754 RESID 98 (T): H 8.410 8.410 8.123 0.287 RESID 99 (L): N 126.344 126.344 123.518 2.826 RESID 99 (L): HA 4.085 4.085 4.166 -0.081 RESID 99 (L): CA 55.771 55.771 55.633 0.138 RESID 99 (L): CB 43.053 43.053 42.385 0.668 RESID 99 (L): H 7.806 7.806 8.320 -0.514 RESID 100 (K): N 128.063 128.063 125.445 2.618 RESID 100 (K): HA 4.395 4.395 4.119 0.276 RESID 100 (K): CA 55.915 55.915 57.163 -1.248 RESID 100 (K): CB 33.060 33.060 32.776 0.284 RESID 100 (K): H 8.816 8.816 8.330 0.486 RESID 101 (E): N 123.531 123.531 124.041 -0.510 RESID 101 (E): HA 3.989 3.989 4.271 -0.282 RESID 101 (E): CA 55.970 55.970 56.730 -0.760 RESID 101 (E): CB 30.589 30.589 30.423 0.166 RESID 101 (E): H 8.323 8.323 8.801 -0.478 RESID 102 (R): N 122.965 122.965 120.304 2.661 RESID 102 (R): HA 4.367 4.367 4.633 -0.266 RESID 102 (R): CA 55.774 55.774 55.355 0.418 RESID 102 (R): CB 30.559 30.559 32.324 -1.765 RESID 102 (R): H 8.414 8.414 8.034 0.380 RESID 103 (S): N 117.435 117.435 117.269 0.166 RESID 103 (S): HA 4.431 4.431 4.658 -0.227 RESID 103 (S): CA 58.079 58.079 57.559 0.520 RESID 103 (S): CB 63.554 63.554 64.167 -0.613 RESID 103 (S): H 8.423 8.423 8.557 -0.134 RESID 104 (L): N 124.423 124.423 126.103 -1.680 RESID 104 (L): HA 4.324 4.324 4.386 -0.062 RESID 104 (L): CA 55.124 55.124 54.960 0.164 RESID 104 (L): CB 41.989 41.989 42.700 -0.711 RESID 104 (L): H 8.369 8.369 8.458 -0.089 RESID 105 (E): N 120.875 120.875 116.827 4.048 RESID 105 (E): HA 4.014 4.014 4.407 -0.393 RESID 105 (E): CA 57.945 57.945 55.653 2.292 RESID 105 (E): CB 29.846 29.846 28.955 0.891 RESID 105 (E): H 8.249 8.249 8.226 0.023 RESID 106 (H): N 120.719 120.719 119.878 0.841 RESID 106 (H): CA 56.608 56.608 56.949 -0.341 RESID 106 (H): CB 32.448 32.448 30.506 1.942 RESID 106 (H): H 8.274 8.274 7.491 0.783 RESID 107 (H): HA 4.586 4.586 4.856 -0.270 RESID 107 (H): CA 55.804 55.804 55.856 -0.052 RESID 107 (H): CB 30.424 30.424 30.147 0.277 RESID 108 (H): N 125.843 125.843 124.790 1.053 RESID 108 (H): CA 57.105 57.105 55.271 1.834 RESID 108 (H): CB 30.424 30.424 31.248 -0.824 RESID 108 (H): H 7.941 7.941 8.527 -0.586 N HA C CA CB H RESID 3 (T): -0.096 -0.314 ----- 0.704 -0.380 0.650 RESID 4 (V): -1.433 -0.295 ----- 0.841 0.243 -0.512 RESID 5 (R): -2.161 -0.081 ----- -0.270 -0.592 -0.059 RESID 6 (Q): 2.535 ----- ----- 0.558 -0.550 0.073 RESID 7 (K): ----- -0.788 ----- -1.060 -3.175 ----- RESID 8 (G): ----- ----- ----- -0.573 ----- -0.073 RESID 9 (N): 2.654 -0.194 ----- 0.072 0.260 -0.161 RESID 10 (K): 4.676 -0.256 ----- 0.128 -1.867 0.749 RESID 11 (V): 3.777 -0.160 ----- 0.191 -1.298 -0.088 RESID 12 (I): 1.966 0.071 ----- -1.928 -0.369 0.071 RESID 13 (K): -2.885 -0.518 ----- -1.077 -0.004 -0.695 RESID 14 (P): ----- -0.384 ----- -0.309 -0.496 ----- RESID 15 (D): 1.005 -0.241 ----- 0.063 -2.564 0.375 RESID 16 (E): 8.624 -0.204 ----- 0.748 -0.699 0.494 RESID 17 (T): -3.195 0.018 ----- -0.029 0.594 0.569 RESID 18 (R): 1.985 -0.154 ----- -0.409 0.582 -1.091 RESID 19 (V): 6.973 -0.213 ----- -0.564 -1.082 0.166 RESID 20 (K): 3.222 -0.416 ----- 2.154 2.358 0.139 RESID 21 (Q): 0.868 0.266 ----- 0.165 -0.053 1.623 RESID 22 (F): 8.190 -0.049 ----- 0.918 0.022 0.826 RESID 23 (L): -3.237 -0.089 ----- 0.196 0.201 1.236 RESID 24 (E): -0.258 0.354 ----- -0.453 0.095 -0.558 RESID 25 (G): -1.452 ----- ----- -0.071 ----- 0.287 RESID 26 (F): -2.445 -0.278 ----- 0.020 2.611 -0.766 RESID 27 (N): 0.582 -0.075 ----- -0.407 -1.033 0.275 RESID 28 (I): 8.515 -0.292 ----- 1.952 0.533 1.425 RESID 29 (E): 1.494 0.124 ----- 0.101 -1.219 0.476 RESID 30 (T): -0.945 0.300 ----- -1.475 0.835 0.050 RESID 31 (F): 0.783 0.634 ----- 0.095 -0.476 0.261 RESID 32 (E): -1.984 0.084 ----- -0.604 1.210 -0.781 RESID 33 (M): 0.904 0.438 ----- -1.015 -1.312 0.520 RESID 34 (V): -5.548 0.316 ----- 0.105 -0.879 0.237 RESID 35 (G): 1.107 ----- ----- -0.145 ----- -0.533 RESID 36 (T): -2.471 0.464 ----- -0.829 0.769 0.235 RESID 37 (L): -1.832 -0.191 ----- 1.244 1.467 0.117 RESID 38 (S): 0.631 -0.025 ----- -0.367 -0.261 0.177 RESID 39 (N): 1.458 ----- ----- -1.621 -0.189 0.270 RESID 40 (A): ----- 0.051 ----- 0.113 -0.183 ----- RESID 41 (Q): -1.913 0.139 ----- -0.389 -0.817 0.130 RESID 42 (G): 3.701 ----- ----- 0.210 ----- 0.282 RESID 43 (T): -1.116 -1.292 ----- 8.208 0.953 -0.099 RESID 44 (F): -2.056 0.420 ----- -0.623 0.382 0.215 RESID 45 (A): -0.264 0.124 ----- -0.517 0.623 0.435 RESID 46 (L): -4.586 0.032 ----- -0.979 -0.350 -0.288 RESID 47 (V): -0.527 0.414 ----- -0.062 -0.830 0.243 RESID 48 (K): 4.746 0.336 ----- 0.800 -0.980 0.945 RESID 49 (G): 2.994 ----- ----- -0.813 ----- 0.165 RESID 50 (A): 2.205 -0.107 ----- 0.020 -0.225 0.179 RESID 51 (G): 2.068 ----- ----- 0.239 ----- 0.261 RESID 52 (G): 1.870 ----- ----- 0.294 ----- -0.162 RESID 53 (V): 5.439 -0.100 ----- 1.949 -0.993 -0.502 RESID 54 (H): 3.229 -0.400 ----- 0.777 0.977 0.296 RESID 55 (R): 0.221 -0.385 ----- 0.382 -2.562 0.240 RESID 56 (V): 6.156 -0.358 ----- 0.854 -0.054 0.459 RESID 57 (R): 2.955 0.111 ----- -0.142 1.862 -0.220 RESID 58 (V): 0.647 -0.257 ----- 0.704 0.861 -0.128 RESID 59 (G): 1.534 ----- ----- -0.025 ----- 0.471 RESID 60 (D): -1.030 0.408 ----- -0.970 0.014 -0.162 RESID 61 (Y): -0.883 0.060 ----- 0.178 0.740 -0.506 RESID 62 (L): 1.177 -0.880 ----- -0.066 0.666 0.553 RESID 63 (G): 0.249 ----- ----- -1.057 ----- -0.205 RESID 64 (R): -6.826 0.174 ----- -0.097 0.213 -0.082 RESID 65 (N): 4.981 0.783 ----- 0.344 1.232 1.509 RESID 66 (D): 0.251 -0.362 ----- -0.516 0.525 1.664 RESID 67 (G): -5.989 ----- ----- 2.751 ----- -0.969 RESID 68 (K): 2.726 -1.023 ----- 0.180 -0.267 -0.729 RESID 69 (V): 0.045 0.302 ----- -1.260 -0.245 0.706 RESID 70 (V): 0.202 0.159 ----- -0.865 -0.881 0.325 RESID 71 (G): 1.100 ----- ----- 1.804 ----- -0.381 RESID 72 (I): 1.194 0.123 ----- 0.702 2.161 0.042 RESID 73 (S): 0.210 -0.128 ----- -0.776 0.873 -0.042 RESID 74 (E): -0.981 -0.042 ----- -1.472 -1.171 -0.015 RESID 75 (G): -2.919 ----- ----- 0.267 ----- -0.038 RESID 76 (K): 2.814 0.105 ----- 1.152 -0.211 -0.014 RESID 77 (I): 0.278 -0.085 ----- 0.900 1.377 0.156 RESID 78 (D): -2.408 0.028 ----- -0.758 1.329 0.511 RESID 79 (V): 7.455 0.152 ----- -0.202 -0.145 -0.222 RESID 80 (I): 3.986 -0.115 ----- 2.206 1.564 -0.157 RESID 81 (E): -1.184 -0.158 ----- 0.171 -0.536 -0.409 RESID 82 (I): -0.513 -0.031 ----- 1.468 0.272 -0.156 RESID 83 (V): 0.245 0.079 ----- -0.619 -0.884 0.181 RESID 84 (P): ----- 0.092 ----- -0.545 -0.480 ----- RESID 85 (D): -0.592 -0.199 ----- -3.030 -1.105 -0.257 RESID 86 (G): 3.033 ----- ----- -0.718 ----- -0.142 RESID 87 (E): -0.117 -0.082 ----- -1.444 -0.592 0.216 RESID 88 (G): 1.667 ----- ----- 0.036 ----- 0.308 RESID 89 (N): 1.840 0.302 ----- -1.391 0.605 0.637 RESID 90 (W): 2.758 -0.051 ----- 0.115 0.159 -0.033 RESID 91 (L): 2.339 0.070 ----- 0.089 -1.266 0.364 RESID 92 (E): -1.893 0.442 ----- -0.776 0.763 -0.182 RESID 93 (R): 3.714 0.260 ----- -0.377 1.408 0.697 RESID 94 (P): ----- 0.522 ----- -0.832 0.904 ----- RESID 95 (R): -4.586 -0.121 ----- 0.236 -1.944 0.220 RESID 96 (S): -1.262 0.399 ----- -0.410 1.065 0.209 RESID 97 (L): -1.296 0.274 ----- 0.812 1.871 -0.007 RESID 98 (T): -0.899 0.427 ----- -1.049 0.754 0.287 RESID 99 (L): 2.826 -0.081 ----- 0.138 0.668 -0.514 RESID 100 (K): 2.618 0.276 ----- -1.248 0.284 0.486 RESID 101 (E): -0.510 -0.282 ----- -0.760 0.166 -0.478 RESID 102 (R): 2.661 -0.266 ----- 0.418 -1.765 0.380 RESID 103 (S): 0.166 -0.227 ----- 0.520 -0.613 -0.134 RESID 104 (L): -1.680 -0.062 ----- 0.164 -0.711 -0.089 RESID 105 (E): 4.048 -0.393 ----- 2.292 0.891 0.023 RESID 106 (H): 0.841 ----- ----- -0.341 1.942 0.783 RESID 107 (H): ----- -0.270 ----- -0.052 0.277 ----- RESID 108 (H): 1.053 ----- ----- 1.834 -0.824 -0.586 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 99 Average Difference: -0.810 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 117 Average Difference: 0.012 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 107 Average Difference: -0.044 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 93 Average Difference: -0.003 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 100 Average Difference: -0.127 +/- 0.512 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.310 0.065 RESID 2 (L): CA 55.350 55.350 55.604 -0.254 RESID 2 (L): CB 42.048 42.048 42.585 -0.537 RESID 3 (T): N 114.937 114.937 115.852 -0.915 RESID 3 (T): HA 4.205 4.205 4.506 -0.301 RESID 3 (T): CA 62.493 62.493 61.496 0.997 RESID 3 (T): CB 69.391 69.391 69.584 -0.193 RESID 3 (T): H 8.316 8.316 8.181 0.135 RESID 4 (V): N 122.438 122.438 125.671 -3.233 RESID 4 (V): HA 4.068 4.068 4.220 -0.152 RESID 4 (V): CA 62.493 62.493 62.811 -0.318 RESID 4 (V): CB 32.358 32.358 32.138 0.220 RESID 4 (V): H 7.953 7.953 8.529 -0.576 RESID 5 (R): N 124.781 124.781 126.618 -1.837 RESID 5 (R): HA 4.350 4.350 4.711 -0.361 RESID 5 (R): CA 55.842 55.842 54.757 1.085 RESID 5 (R): CB 30.643 30.643 32.627 -1.984 RESID 5 (R): H 8.319 8.319 8.527 -0.208 RESID 6 (Q): N 121.656 121.656 119.858 1.798 RESID 6 (Q): CA 55.842 55.842 55.170 0.672 RESID 6 (Q): CB 29.189 29.189 30.157 -0.968 RESID 6 (Q): H 8.373 8.373 8.513 -0.140 RESID 7 (K): HA 3.809 3.809 4.507 -0.698 RESID 7 (K): CA 54.832 54.832 56.295 -1.463 RESID 7 (K): CB 30.063 30.063 33.247 -3.184 RESID 8 (G): CA 44.729 44.729 45.663 -0.934 RESID 8 (G): H 8.407 8.407 8.579 -0.172 RESID 9 (N): N 118.812 118.812 119.355 -0.543 RESID 9 (N): HA 4.716 4.716 4.991 -0.275 RESID 9 (N): CA 52.883 52.883 52.425 0.458 RESID 9 (N): CB 38.892 38.892 42.177 -3.285 RESID 9 (N): H 8.337 8.337 8.413 -0.076 RESID 10 (K): N 122.131 122.131 120.882 1.249 RESID 10 (K): HA 4.332 4.332 4.608 -0.276 RESID 10 (K): CA 55.970 55.970 55.197 0.773 RESID 10 (K): CB 32.574 32.574 34.902 -2.328 RESID 10 (K): H 8.253 8.253 8.307 -0.054 RESID 11 (V): N 123.026 123.026 120.409 2.617 RESID 11 (V): HA 4.136 4.136 4.469 -0.333 RESID 11 (V): CA 62.005 62.005 61.217 0.788 RESID 11 (V): CB 32.822 32.822 34.587 -1.764 RESID 11 (V): H 8.428 8.428 8.456 -0.028 RESID 12 (I): N 127.174 127.174 124.220 2.954 RESID 12 (I): HA 4.104 4.104 4.327 -0.223 RESID 12 (I): CA 60.002 60.002 61.203 -1.202 RESID 12 (I): CB 37.733 37.733 37.690 0.044 RESID 12 (I): H 8.345 8.345 8.288 0.057 RESID 13 (K): N 122.906 122.906 127.376 -4.470 RESID 13 (K): HA 3.817 3.817 4.569 -0.752 RESID 13 (K): CA 53.957 53.957 54.592 -0.635 RESID 13 (K): CB 32.517 32.517 32.104 0.413 RESID 13 (K): H 7.662 7.662 8.377 -0.715 RESID 14 (P): HA 3.925 3.925 4.309 -0.384 RESID 14 (P): CA 62.537 62.537 63.023 -0.486 RESID 14 (P): CB 31.593 31.593 31.742 -0.149 RESID 15 (D): N 121.969 121.969 122.534 -0.565 RESID 15 (D): HA 4.523 4.523 4.750 -0.227 RESID 15 (D): CA 52.974 52.974 53.217 -0.243 RESID 15 (D): CB 40.470 40.470 42.420 -1.950 RESID 15 (D): H 8.607 8.607 8.168 0.439 RESID 16 (E): N 126.813 126.813 118.059 8.754 RESID 16 (E): HA 4.192 4.192 4.370 -0.178 RESID 16 (E): CA 57.651 57.651 57.042 0.609 RESID 16 (E): CB 29.207 29.207 29.425 -0.218 RESID 16 (E): H 9.032 9.032 8.541 0.491 RESID 17 (T): N 110.875 110.875 114.014 -3.139 RESID 17 (T): HA 4.313 4.313 4.330 -0.017 RESID 17 (T): CA 61.660 61.660 61.667 -0.007 RESID 17 (T): CB 69.392 69.392 68.891 0.501 RESID 17 (T): H 8.453 8.453 7.924 0.529 RESID 18 (R): N 124.313 124.313 121.790 2.523 RESID 18 (R): HA 4.107 4.107 4.192 -0.085 RESID 18 (R): CA 55.933 55.933 56.115 -0.182 RESID 18 (R): CB 31.021 31.021 30.709 0.312 RESID 18 (R): H 6.969 6.969 7.712 -0.743 RESID 19 (V): N 127.750 127.750 119.680 8.070 RESID 19 (V): HA 3.793 3.793 4.056 -0.263 RESID 19 (V): CA 62.530 62.530 62.664 -0.134 RESID 19 (V): CB 31.021 31.021 31.936 -0.915 RESID 19 (V): H 8.494 8.494 8.301 0.193 RESID 20 (K): N 129.005 129.005 127.511 1.494 RESID 20 (K): HA 4.082 4.082 4.552 -0.470 RESID 20 (K): CA 56.797 56.797 55.267 1.530 RESID 20 (K): CB 33.025 33.025 31.656 1.369 RESID 20 (K): H 8.406 8.406 8.430 -0.024 RESID 21 (Q): N 122.125 122.125 121.470 0.655 RESID 21 (Q): HA 4.431 4.431 4.249 0.182 RESID 21 (Q): CA 56.697 56.697 56.134 0.563 RESID 21 (Q): CB 29.207 29.207 29.402 -0.195 RESID 21 (Q): H 9.783 9.783 8.321 1.462 RESID 22 (F): N 126.785 126.785 119.970 6.815 RESID 22 (F): HA 4.292 4.292 4.342 -0.050 RESID 22 (F): CA 61.906 61.906 60.618 1.288 RESID 22 (F): CB 39.105 39.105 39.127 -0.022 RESID 22 (F): H 9.214 9.214 8.581 0.633 RESID 23 (L): N 115.846 115.846 117.784 -1.938 RESID 23 (L): HA 4.120 4.120 4.122 -0.002 RESID 23 (L): CA 56.358 56.358 56.727 -0.369 RESID 23 (L): CB 40.097 40.097 40.437 -0.340 RESID 23 (L): H 9.173 9.173 8.342 0.831 RESID 24 (E): N 117.032 117.032 118.262 -1.230 RESID 24 (E): HA 4.811 4.811 4.316 0.495 RESID 24 (E): CA 56.655 56.655 58.758 -2.103 RESID 24 (E): CB 29.298 29.298 28.857 0.441 RESID 24 (E): H 7.789 7.789 8.404 -0.615 RESID 25 (G): N 105.050 105.050 106.229 -1.179 RESID 25 (G): CA 44.407 44.407 45.540 -1.133 RESID 25 (G): H 7.640 7.640 7.504 0.136 RESID 26 (F): N 115.467 115.467 117.950 -2.483 RESID 26 (F): HA 4.504 4.504 4.673 -0.169 RESID 26 (F): CA 55.527 55.527 56.587 -1.060 RESID 26 (F): CB 43.117 43.117 40.025 3.092 RESID 26 (F): H 6.508 6.508 7.544 -1.036 RESID 27 (N): N 118.006 118.006 116.639 1.367 RESID 27 (N): HA 4.488 4.488 4.630 -0.142 RESID 27 (N): CA 53.029 53.029 52.875 0.154 RESID 27 (N): CB 37.718 37.718 38.963 -1.245 RESID 27 (N): H 8.788 8.788 8.416 0.372 RESID 28 (I): N 129.126 129.126 120.846 8.280 RESID 28 (I): HA 3.688 3.688 3.778 -0.090 RESID 28 (I): CA 63.907 63.907 62.059 1.848 RESID 28 (I): CB 39.043 39.043 38.576 0.467 RESID 28 (I): H 9.557 9.557 8.644 0.913 RESID 29 (E): N 120.068 120.068 118.315 1.753 RESID 29 (E): HA 4.229 4.229 3.965 0.264 RESID 29 (E): CA 58.347 58.347 59.297 -0.950 RESID 29 (E): CB 28.129 28.129 28.006 0.123 RESID 29 (E): H 9.064 9.064 8.401 0.663 RESID 30 (T): N 109.404 109.404 113.021 -3.617 RESID 30 (T): HA 4.303 4.303 4.135 0.168 RESID 30 (T): CA 62.079 62.079 63.546 -1.467 RESID 30 (T): CB 69.583 69.583 68.264 1.319 RESID 30 (T): H 7.789 7.789 7.917 -0.128 RESID 31 (F): N 120.250 120.250 118.709 1.541 RESID 31 (F): HA 5.426 5.426 5.117 0.309 RESID 31 (F): CA 55.456 55.456 55.171 0.285 RESID 31 (F): CB 39.993 39.993 39.748 0.245 RESID 31 (F): H 7.236 7.236 7.112 0.124 RESID 32 (E): N 118.531 118.531 120.257 -1.726 RESID 32 (E): HA 4.787 4.787 4.709 0.078 RESID 32 (E): CA 53.929 53.929 55.044 -1.115 RESID 32 (E): CB 33.693 33.693 33.681 0.012 RESID 32 (E): H 8.644 8.644 8.752 -0.108 RESID 33 (M): N 127.438 127.438 126.503 0.935 RESID 33 (M): HA 4.643 4.643 4.205 0.438 RESID 33 (M): CA 56.411 56.411 57.493 -1.082 RESID 33 (M): CB 32.050 32.050 32.499 -0.449 RESID 33 (M): H 9.679 9.679 9.077 0.602 RESID 34 (V): N 119.176 119.176 128.918 -9.742 RESID 34 (V): HA 4.774 4.774 4.012 0.762 RESID 34 (V): CA 60.996 60.996 64.180 -3.183 RESID 34 (V): CB 32.849 32.849 32.378 0.471 RESID 34 (V): H 8.897 8.897 8.769 0.128 RESID 35 (G): N 108.249 108.249 104.682 3.567 RESID 35 (G): CA 45.184 45.184 45.108 0.076 RESID 35 (G): H 7.589 7.589 7.778 -0.189 RESID 36 (T): N 110.562 110.562 112.997 -2.435 RESID 36 (T): HA 5.088 5.088 4.952 0.136 RESID 36 (T): CA 60.060 60.060 60.563 -0.503 RESID 36 (T): CB 72.335 72.335 71.774 0.561 RESID 36 (T): H 8.300 8.300 8.137 0.163 RESID 37 (L): N 122.334 122.334 125.259 -2.925 RESID 37 (L): HA 4.705 4.705 4.899 -0.194 RESID 37 (L): CA 54.521 54.521 53.234 1.287 RESID 37 (L): CB 46.315 46.315 45.211 1.104 RESID 37 (L): H 8.886 8.886 8.971 -0.085 RESID 38 (S): N 119.156 119.156 118.657 0.499 RESID 38 (S): HA 5.489 5.489 5.515 -0.026 RESID 38 (S): CA 56.819 56.819 57.157 -0.338 RESID 38 (S): CB 64.655 64.655 64.941 -0.286 RESID 38 (S): H 8.694 8.694 8.530 0.164 RESID 39 (N): N 124.156 124.156 122.407 1.749 RESID 39 (N): CA 51.804 51.804 53.476 -1.672 RESID 39 (N): CB 38.863 38.863 38.994 -0.131 RESID 39 (N): H 9.068 9.068 8.755 0.313 RESID 40 (A): HA 4.167 4.167 4.104 0.063 RESID 40 (A): CA 54.726 54.726 54.652 0.074 RESID 40 (A): CB 18.211 18.211 18.221 -0.010 RESID 41 (Q): N 114.937 114.937 117.038 -2.101 RESID 41 (Q): HA 4.350 4.350 4.247 0.103 RESID 41 (Q): CA 56.695 56.695 56.950 -0.255 RESID 41 (Q): CB 28.988 28.988 29.805 -0.817 RESID 41 (Q): H 8.399 8.399 8.303 0.097 RESID 42 (G): N 108.502 108.502 105.584 2.918 RESID 42 (G): CA 44.571 44.571 44.409 0.162 RESID 42 (G): H 7.892 7.892 7.973 -0.081 RESID 43 (T): N 116.344 116.344 117.480 -1.136 RESID 43 (T): HA 3.749 3.749 5.287 -1.538 RESID 43 (T): CA 69.834 69.834 61.186 8.648 RESID 43 (T): CB 70.316 70.316 69.692 0.624 RESID 43 (T): H 7.762 7.762 7.899 -0.137 RESID 44 (F): N 123.688 123.688 124.800 -1.112 RESID 44 (F): HA 5.106 5.106 5.103 0.003 RESID 44 (F): CA 55.547 55.547 55.768 -0.221 RESID 44 (F): CB 41.905 41.905 42.006 -0.101 RESID 44 (F): H 9.283 9.283 9.081 0.202 RESID 45 (A): N 122.438 122.438 122.898 -0.460 RESID 45 (A): HA 4.951 4.951 4.949 0.002 RESID 45 (A): CA 50.110 50.110 50.486 -0.376 RESID 45 (A): CB 21.637 21.637 21.502 0.135 RESID 45 (A): H 9.579 9.579 9.054 0.525 RESID 46 (L): N 121.500 121.500 125.501 -4.001 RESID 46 (L): HA 5.143 5.143 5.163 -0.020 RESID 46 (L): CA 52.982 52.982 53.830 -0.848 RESID 46 (L): CB 42.418 42.418 42.866 -0.448 RESID 46 (L): H 8.472 8.472 8.982 -0.510 RESID 47 (V): N 122.125 122.125 123.449 -1.324 RESID 47 (V): HA 4.915 4.915 4.825 0.090 RESID 47 (V): CA 59.423 59.423 58.816 0.607 RESID 47 (V): CB 34.828 34.828 35.838 -1.010 RESID 47 (V): H 9.175 9.175 8.944 0.231 RESID 48 (K): N 129.000 129.000 123.748 5.252 RESID 48 (K): HA 5.198 5.198 5.096 0.102 RESID 48 (K): CA 54.726 54.726 53.810 0.916 RESID 48 (K): CB 35.033 35.033 35.789 -0.756 RESID 48 (K): H 9.675 9.675 8.222 1.453 RESID 49 (G): N 113.844 113.844 111.058 2.786 RESID 49 (G): CA 44.876 44.876 45.434 -0.558 RESID 49 (G): H 8.792 8.792 8.262 0.530 RESID 50 (A): N 123.844 123.844 123.932 -0.088 RESID 50 (A): HA 3.452 3.452 3.962 -0.510 RESID 50 (A): CA 52.982 52.982 53.724 -0.742 RESID 50 (A): CB 16.950 16.950 16.759 0.191 RESID 50 (A): H 8.963 8.963 8.621 0.342 RESID 51 (G): N 105.406 105.406 110.719 -5.313 RESID 51 (G): CA 45.544 45.544 44.997 0.547 RESID 51 (G): H 8.582 8.582 8.527 0.055 RESID 52 (G): N 108.644 108.644 109.685 -1.041 RESID 52 (G): CA 45.149 45.149 45.088 0.061 RESID 52 (G): H 7.692 7.692 8.352 -0.660 RESID 53 (V): N 121.656 121.656 120.499 1.157 RESID 53 (V): HA 4.587 4.587 4.769 -0.182 RESID 53 (V): CA 61.745 61.745 59.441 2.304 RESID 53 (V): CB 32.967 32.967 34.060 -1.093 RESID 53 (V): H 7.928 7.928 8.036 -0.108 RESID 54 (H): N 128.219 128.219 124.206 4.013 RESID 54 (H): HA 4.623 4.623 4.953 -0.330 RESID 54 (H): CA 54.866 54.866 54.015 0.851 RESID 54 (H): CB 34.303 34.303 32.717 1.586 RESID 54 (H): H 9.188 9.188 8.800 0.388 RESID 55 (R): N 122.125 122.125 125.427 -3.302 RESID 55 (R): HA 5.027 5.027 5.164 -0.137 RESID 55 (R): CA 55.284 55.284 55.387 -0.103 RESID 55 (R): CB 30.757 30.757 31.349 -0.592 RESID 55 (R): H 8.816 8.816 8.737 0.079 RESID 56 (V): N 124.229 124.229 119.007 5.222 RESID 56 (V): HA 4.708 4.708 4.938 -0.230 RESID 56 (V): CA 60.682 60.682 60.125 0.557 RESID 56 (V): CB 35.467 35.467 35.343 0.124 RESID 56 (V): H 9.444 9.444 9.006 0.438 RESID 57 (R): N 124.554 124.554 123.689 0.865 RESID 57 (R): HA 4.823 4.823 4.581 0.242 RESID 57 (R): CA 53.324 53.324 54.028 -0.704 RESID 57 (R): CB 33.985 33.985 32.038 1.947 RESID 57 (R): H 9.124 9.124 8.701 0.423 RESID 58 (V): N 120.250 120.250 120.490 -0.240 RESID 58 (V): HA 3.355 3.355 3.527 -0.172 RESID 58 (V): CA 65.446 65.446 65.185 0.261 RESID 58 (V): CB 30.932 30.932 29.927 1.006 RESID 58 (V): H 8.327 8.327 8.150 0.177 RESID 59 (G): N 117.437 117.437 116.419 1.018 RESID 59 (G): CA 44.575 44.575 44.503 0.072 RESID 59 (G): H 9.097 9.097 8.666 0.431 RESID 60 (D): N 121.031 121.031 121.957 -0.926 RESID 60 (D): HA 4.951 4.951 4.474 0.477 RESID 60 (D): CA 54.342 54.342 55.676 -1.334 RESID 60 (D): CB 41.758 41.758 41.677 0.081 RESID 60 (D): H 7.800 7.800 8.097 -0.297 RESID 61 (Y): N 115.406 115.406 115.383 0.023 RESID 61 (Y): HA 5.590 5.590 5.416 0.174 RESID 61 (Y): CA 56.792 56.792 57.061 -0.269 RESID 61 (Y): CB 42.570 42.570 42.170 0.400 RESID 61 (Y): H 7.834 7.834 8.364 -0.530 RESID 62 (L): N 117.750 117.750 121.100 -3.350 RESID 62 (L): HA 4.301 4.301 4.716 -0.415 RESID 62 (L): CA 53.997 53.997 54.357 -0.360 RESID 62 (L): CB 46.770 46.770 47.043 -0.273 RESID 62 (L): H 9.362 9.362 8.812 0.550 RESID 63 (G): N 107.303 107.303 107.759 -0.456 RESID 63 (G): CA 44.288 44.288 45.245 -0.957 RESID 63 (G): H 7.945 7.945 8.217 -0.273 RESID 64 (R): N 113.687 113.687 121.115 -7.428 RESID 64 (R): HA 4.441 4.441 4.304 0.137 RESID 64 (R): CA 57.269 57.269 57.549 -0.280 RESID 64 (R): CB 30.746 30.746 30.435 0.311 RESID 64 (R): H 8.424 8.424 8.480 -0.056 RESID 65 (N): N 121.626 121.626 116.532 5.094 RESID 65 (N): HA 5.499 5.499 4.776 0.723 RESID 65 (N): CA 53.356 53.356 53.079 0.277 RESID 65 (N): CB 39.516 39.516 38.323 1.193 RESID 65 (N): H 9.529 9.529 8.116 1.413 RESID 66 (D): N 116.656 116.656 117.585 -0.929 RESID 66 (D): HA 3.899 3.899 4.630 -0.731 RESID 66 (D): CA 54.788 54.788 55.550 -0.762 RESID 66 (D): CB 39.420 39.420 39.204 0.216 RESID 66 (D): H 9.397 9.397 7.906 1.491 RESID 67 (G): N 100.587 100.587 105.545 -4.958 RESID 67 (G): CA 48.011 48.011 45.252 2.759 RESID 67 (G): H 7.424 7.424 8.264 -0.840 RESID 68 (K): N 130.952 130.952 128.299 2.653 RESID 68 (K): HA 3.848 3.848 4.871 -1.023 RESID 68 (K): CA 54.979 54.979 55.128 -0.149 RESID 68 (K): CB 34.457 34.457 34.383 0.074 RESID 68 (K): H 8.121 8.121 8.870 -0.749 RESID 69 (V): N 126.813 126.813 126.954 -0.141 RESID 69 (V): HA 4.112 4.112 3.843 0.269 RESID 69 (V): CA 63.283 63.283 64.023 -0.740 RESID 69 (V): CB 30.734 30.734 30.532 0.202 RESID 69 (V): H 9.113 9.113 8.352 0.761 RESID 70 (V): N 122.594 122.594 123.718 -1.124 RESID 70 (V): HA 4.605 4.605 4.511 0.094 RESID 70 (V): CA 60.897 60.897 61.864 -0.967 RESID 70 (V): CB 32.643 32.643 33.724 -1.081 RESID 70 (V): H 8.968 8.968 8.669 0.299 RESID 71 (G): N 110.562 110.562 109.702 0.860 RESID 71 (G): CA 46.199 46.199 44.400 1.800 RESID 71 (G): H 7.638 7.638 8.067 -0.429 RESID 72 (I): N 123.063 123.063 123.759 -0.696 RESID 72 (I): HA 4.459 4.459 4.277 0.182 RESID 72 (I): CA 61.374 61.374 60.588 0.786 RESID 72 (I): CB 42.381 42.381 39.415 2.966 RESID 72 (I): H 8.404 8.404 8.490 -0.086 RESID 73 (S): N 123.531 123.531 122.490 1.041 RESID 73 (S): HA 4.723 4.723 4.766 -0.043 RESID 73 (S): CA 56.220 56.220 57.105 -0.885 RESID 73 (S): CB 65.450 65.450 64.593 0.857 RESID 73 (S): H 8.801 8.801 8.764 0.037 RESID 74 (E): N 116.656 116.656 118.106 -1.450 RESID 74 (E): HA 4.304 4.304 4.354 -0.050 RESID 74 (E): CA 55.730 55.730 57.084 -1.354 RESID 74 (E): CB 29.102 29.102 30.314 -1.212 RESID 74 (E): H 8.537 8.537 8.454 0.083 RESID 75 (G): N 102.989 102.989 106.431 -3.442 RESID 75 (G): CA 45.018 45.018 44.762 0.256 RESID 75 (G): H 8.124 8.124 8.157 -0.033 RESID 76 (K): N 120.094 120.094 117.008 3.086 RESID 76 (K): HA 5.261 5.261 5.120 0.141 RESID 76 (K): CA 56.601 56.601 54.965 1.636 RESID 76 (K): CB 35.411 35.411 35.600 -0.189 RESID 76 (K): H 7.546 7.546 7.381 0.165 RESID 77 (I): N 121.344 121.344 121.171 0.173 RESID 77 (I): HA 4.550 4.550 4.689 -0.139 RESID 77 (I): CA 59.847 59.847 58.685 1.162 RESID 77 (I): CB 41.616 41.616 40.233 1.383 RESID 77 (I): H 8.776 8.776 8.660 0.116 RESID 78 (D): N 126.813 126.813 129.580 -2.767 RESID 78 (D): HA 5.201 5.201 5.243 -0.042 RESID 78 (D): CA 54.120 54.120 54.727 -0.607 RESID 78 (D): CB 42.952 42.952 42.133 0.819 RESID 78 (D): H 8.964 8.964 8.505 0.459 RESID 79 (V): N 124.156 124.156 118.855 5.301 RESID 79 (V): HA 5.179 5.179 5.068 0.111 RESID 79 (V): CA 59.274 59.274 59.591 -0.317 RESID 79 (V): CB 36.079 36.079 35.933 0.146 RESID 79 (V): H 9.060 9.060 9.312 -0.252 RESID 80 (I): N 126.656 126.656 123.796 2.860 RESID 80 (I): HA 4.495 4.495 4.343 0.152 RESID 80 (I): CA 61.183 61.183 59.801 1.382 RESID 80 (I): CB 39.287 39.287 37.358 1.929 RESID 80 (I): H 8.812 8.812 8.988 -0.176 RESID 81 (E): N 126.656 126.656 127.609 -0.953 RESID 81 (E): HA 4.622 4.622 5.100 -0.478 RESID 81 (E): CA 55.074 55.074 54.227 0.847 RESID 81 (E): CB 32.643 32.643 33.655 -1.012 RESID 81 (E): H 8.283 8.283 8.614 -0.331 RESID 82 (I): N 120.094 120.094 121.206 -1.112 RESID 82 (I): HA 5.033 5.033 4.798 0.235 RESID 82 (I): CA 60.228 60.228 60.345 -0.117 RESID 82 (I): CB 39.038 39.038 39.275 -0.237 RESID 82 (I): H 8.252 8.252 8.528 -0.276 RESID 83 (V): N 120.094 120.094 121.338 -1.244 RESID 83 (V): HA 5.222 5.222 5.060 0.162 RESID 83 (V): CA 57.223 57.223 58.237 -1.014 RESID 83 (V): CB 33.593 33.593 34.768 -1.175 RESID 83 (V): H 9.201 9.201 8.949 0.252 RESID 84 (P): HA 4.375 4.375 4.221 0.154 RESID 84 (P): CA 62.042 62.042 62.723 -0.681 RESID 84 (P): CB 31.857 31.857 32.114 -0.257 RESID 85 (D): N 120.250 120.250 121.453 -1.203 RESID 85 (D): HA 4.505 4.505 4.584 -0.079 RESID 85 (D): CA 52.497 52.497 54.475 -1.978 RESID 85 (D): CB 41.234 41.234 41.962 -0.728 RESID 85 (D): H 8.083 8.083 8.476 -0.393 RESID 86 (G): N 109.156 109.156 106.103 3.053 RESID 86 (G): CA 45.052 45.052 45.582 -0.530 RESID 86 (G): H 8.160 8.160 8.308 -0.148 RESID 87 (E): N 120.719 120.719 120.485 0.234 RESID 87 (E): HA 4.441 4.441 4.480 -0.039 RESID 87 (E): CA 54.979 54.979 55.912 -0.933 RESID 87 (E): CB 30.162 30.162 30.464 -0.302 RESID 87 (E): H 8.663 8.663 8.598 0.065 RESID 88 (G): N 109.312 109.312 107.095 2.217 RESID 88 (G): CA 44.765 44.765 44.553 0.212 RESID 88 (G): H 8.417 8.417 7.943 0.474 RESID 89 (N): N 119.625 119.625 118.262 1.363 RESID 89 (N): HA 4.997 4.997 4.741 0.256 RESID 89 (N): CA 50.970 50.970 52.446 -1.476 RESID 89 (N): CB 40.088 40.088 39.942 0.146 RESID 89 (N): H 8.331 8.331 7.768 0.563 RESID 90 (W): N 121.188 121.188 118.583 2.605 RESID 90 (W): HA 5.161 5.161 5.125 0.036 RESID 90 (W): CA 56.770 56.770 56.896 -0.126 RESID 90 (W): CB 32.261 32.261 31.502 0.759 RESID 90 (W): H 8.538 8.538 8.512 0.026 RESID 91 (L): N 121.031 121.031 119.632 1.399 RESID 91 (L): HA 4.815 4.815 4.853 -0.038 RESID 91 (L): CA 53.356 53.356 52.716 0.640 RESID 91 (L): CB 45.243 45.243 46.921 -1.678 RESID 91 (L): H 9.518 9.518 9.083 0.435 RESID 92 (E): N 119.156 119.156 119.417 -0.261 RESID 92 (E): HA 5.052 5.052 4.501 0.551 RESID 92 (E): CA 55.360 55.360 56.815 -1.455 RESID 92 (E): CB 31.402 31.402 30.520 0.882 RESID 92 (E): H 8.490 8.490 8.721 -0.231 RESID 93 (R): N 124.938 124.938 121.694 3.244 RESID 93 (R): HA 5.064 5.064 4.711 0.353 RESID 93 (R): CA 52.694 52.694 52.967 -0.273 RESID 93 (R): CB 34.161 34.161 32.522 1.639 RESID 93 (R): H 9.283 9.283 8.610 0.673 RESID 94 (P): HA 5.243 5.243 4.721 0.522 RESID 94 (P): CA 62.253 62.253 62.945 -0.692 RESID 94 (P): CB 32.574 32.574 31.485 1.089 RESID 95 (R): N 120.416 120.416 124.751 -4.335 RESID 95 (R): HA 4.696 4.696 4.590 0.106 RESID 95 (R): CA 54.623 54.623 54.773 -0.150 RESID 95 (R): CB 33.392 33.392 33.891 -0.499 RESID 95 (R): H 9.115 9.115 8.782 0.333 RESID 96 (S): N 115.719 115.719 118.244 -2.525 RESID 96 (S): HA 5.781 5.781 5.390 0.391 RESID 96 (S): CA 56.824 56.824 57.116 -0.292 RESID 96 (S): CB 65.906 65.906 64.545 1.361 RESID 96 (S): H 8.676 8.676 8.648 0.028 RESID 97 (L): N 126.188 126.188 127.884 -1.696 RESID 97 (L): HA 4.873 4.873 4.698 0.175 RESID 97 (L): CA 55.034 55.034 53.808 1.226 RESID 97 (L): CB 42.931 42.931 41.307 1.624 RESID 97 (L): H 9.030 9.030 9.020 0.010 RESID 98 (T): N 113.687 113.687 114.654 -0.967 RESID 98 (T): HA 4.869 4.869 4.469 0.400 RESID 98 (T): CA 60.265 60.265 60.834 -0.569 RESID 98 (T): CB 70.650 70.650 69.996 0.654 RESID 98 (T): H 8.410 8.410 8.322 0.088 RESID 99 (L): N 126.344 126.344 126.493 -0.149 RESID 99 (L): HA 4.085 4.085 4.005 0.080 RESID 99 (L): CA 55.771 55.771 56.309 -0.538 RESID 99 (L): CB 43.053 43.053 41.941 1.113 RESID 99 (L): H 7.806 7.806 8.408 -0.602 RESID 100 (K): N 128.063 128.063 122.064 5.999 RESID 100 (K): HA 4.395 4.395 3.858 0.537 RESID 100 (K): CA 55.915 55.915 57.555 -1.640 RESID 100 (K): CB 33.060 33.060 30.284 2.776 RESID 100 (K): H 8.816 8.816 8.516 0.300 RESID 101 (E): N 123.531 123.531 116.744 6.787 RESID 101 (E): HA 3.989 3.989 4.525 -0.536 RESID 101 (E): CA 55.970 55.970 55.550 0.420 RESID 101 (E): CB 30.589 30.589 33.764 -3.175 RESID 101 (E): H 8.323 8.323 7.882 0.441 RESID 102 (R): N 122.965 122.965 119.321 3.644 RESID 102 (R): HA 4.367 4.367 4.672 -0.305 RESID 102 (R): CA 55.774 55.774 54.641 1.133 RESID 102 (R): CB 30.559 30.559 31.745 -1.186 RESID 102 (R): H 8.414 8.414 8.534 -0.120 RESID 103 (S): N 117.435 117.435 113.640 3.795 RESID 103 (S): HA 4.431 4.431 4.498 -0.067 RESID 103 (S): CA 58.079 58.079 58.419 -0.340 RESID 103 (S): CB 63.554 63.554 64.654 -1.100 RESID 103 (S): H 8.423 8.423 8.371 0.052 RESID 104 (L): N 124.423 124.423 121.847 2.576 RESID 104 (L): HA 4.324 4.324 4.024 0.300 RESID 104 (L): CA 55.124 55.124 54.943 0.181 RESID 104 (L): CB 41.989 41.989 41.934 0.055 RESID 104 (L): H 8.369 8.369 8.422 -0.053 RESID 105 (E): N 120.875 120.875 118.917 1.958 RESID 105 (E): HA 4.014 4.014 4.121 -0.107 RESID 105 (E): CA 57.945 57.945 56.407 1.538 RESID 105 (E): CB 29.846 29.846 30.241 -0.395 RESID 105 (E): H 8.249 8.249 7.982 0.267 RESID 106 (H): N 120.719 120.719 120.655 0.064 RESID 106 (H): CA 56.608 56.608 55.032 1.576 RESID 106 (H): CB 32.448 32.448 31.103 1.345 RESID 106 (H): H 8.274 8.274 8.238 0.036 RESID 107 (H): HA 4.586 4.586 4.546 0.040 RESID 107 (H): CA 55.804 55.804 55.574 0.230 RESID 107 (H): CB 30.424 30.424 27.817 2.607 RESID 108 (H): N 125.843 125.843 120.949 4.894 RESID 108 (H): CA 57.105 57.105 54.893 2.212 RESID 108 (H): CB 30.424 30.424 28.834 1.590 RESID 108 (H): H 7.941 7.941 7.745 0.196 N HA C CA CB H RESID 3 (T): -0.915 -0.301 ----- 0.997 -0.193 0.135 RESID 4 (V): -3.233 -0.152 ----- -0.318 0.220 -0.576 RESID 5 (R): -1.837 -0.361 ----- 1.085 -1.984 -0.208 RESID 6 (Q): 1.798 ----- ----- 0.672 -0.968 -0.140 RESID 7 (K): ----- -0.698 ----- -1.463 -3.184 ----- RESID 8 (G): ----- ----- ----- -0.934 ----- -0.172 RESID 9 (N): -0.543 -0.275 ----- 0.458 -3.285 -0.076 RESID 10 (K): 1.249 -0.276 ----- 0.773 -2.328 -0.054 RESID 11 (V): 2.617 -0.333 ----- 0.788 -1.764 -0.028 RESID 12 (I): 2.954 -0.223 ----- -1.202 0.044 0.057 RESID 13 (K): -4.470 -0.752 ----- -0.635 0.413 -0.715 RESID 14 (P): ----- -0.384 ----- -0.486 -0.149 ----- RESID 15 (D): -0.565 -0.227 ----- -0.243 -1.950 0.439 RESID 16 (E): 8.754 -0.178 ----- 0.609 -0.218 0.491 RESID 17 (T): -3.139 -0.017 ----- -0.007 0.501 0.529 RESID 18 (R): 2.523 -0.085 ----- -0.182 0.312 -0.743 RESID 19 (V): 8.070 -0.263 ----- -0.134 -0.915 0.193 RESID 20 (K): 1.494 -0.470 ----- 1.530 1.369 -0.024 RESID 21 (Q): 0.655 0.182 ----- 0.563 -0.195 1.462 RESID 22 (F): 6.815 -0.050 ----- 1.288 -0.022 0.633 RESID 23 (L): -1.938 -0.002 ----- -0.369 -0.340 0.831 RESID 24 (E): -1.230 0.495 ----- -2.103 0.441 -0.615 RESID 25 (G): -1.179 ----- ----- -1.133 ----- 0.136 RESID 26 (F): -2.483 -0.169 ----- -1.060 3.092 -1.036 RESID 27 (N): 1.367 -0.142 ----- 0.154 -1.245 0.372 RESID 28 (I): 8.280 -0.090 ----- 1.848 0.467 0.913 RESID 29 (E): 1.753 0.264 ----- -0.950 0.123 0.663 RESID 30 (T): -3.617 0.168 ----- -1.467 1.319 -0.128 RESID 31 (F): 1.541 0.309 ----- 0.285 0.245 0.124 RESID 32 (E): -1.726 0.078 ----- -1.115 0.012 -0.108 RESID 33 (M): 0.935 0.438 ----- -1.082 -0.449 0.602 RESID 34 (V): -9.742 0.762 ----- -3.183 0.471 0.128 RESID 35 (G): 3.567 ----- ----- 0.076 ----- -0.189 RESID 36 (T): -2.435 0.136 ----- -0.503 0.561 0.163 RESID 37 (L): -2.925 -0.194 ----- 1.287 1.104 -0.085 RESID 38 (S): 0.499 -0.026 ----- -0.338 -0.286 0.164 RESID 39 (N): 1.749 ----- ----- -1.672 -0.131 0.313 RESID 40 (A): ----- 0.063 ----- 0.074 -0.010 ----- RESID 41 (Q): -2.101 0.103 ----- -0.255 -0.817 0.097 RESID 42 (G): 2.918 ----- ----- 0.162 ----- -0.081 RESID 43 (T): -1.136 -1.538 ----- 8.648 0.624 -0.137 RESID 44 (F): -1.112 0.003 ----- -0.221 -0.101 0.202 RESID 45 (A): -0.460 0.002 ----- -0.376 0.135 0.525 RESID 46 (L): -4.001 -0.020 ----- -0.848 -0.448 -0.510 RESID 47 (V): -1.324 0.090 ----- 0.607 -1.010 0.231 RESID 48 (K): 5.252 0.102 ----- 0.916 -0.756 1.453 RESID 49 (G): 2.786 ----- ----- -0.558 ----- 0.530 RESID 50 (A): -0.088 -0.510 ----- -0.742 0.191 0.342 RESID 51 (G): -5.313 ----- ----- 0.547 ----- 0.055 RESID 52 (G): -1.041 ----- ----- 0.061 ----- -0.660 RESID 53 (V): 1.157 -0.182 ----- 2.304 -1.093 -0.108 RESID 54 (H): 4.013 -0.330 ----- 0.851 1.586 0.388 RESID 55 (R): -3.302 -0.137 ----- -0.103 -0.592 0.079 RESID 56 (V): 5.222 -0.230 ----- 0.557 0.124 0.438 RESID 57 (R): 0.865 0.242 ----- -0.704 1.947 0.423 RESID 58 (V): -0.240 -0.172 ----- 0.261 1.006 0.177 RESID 59 (G): 1.018 ----- ----- 0.072 ----- 0.431 RESID 60 (D): -0.926 0.477 ----- -1.334 0.081 -0.297 RESID 61 (Y): 0.023 0.174 ----- -0.269 0.400 -0.530 RESID 62 (L): -3.350 -0.415 ----- -0.360 -0.273 0.550 RESID 63 (G): -0.456 ----- ----- -0.957 ----- -0.273 RESID 64 (R): -7.428 0.137 ----- -0.280 0.311 -0.056 RESID 65 (N): 5.094 0.723 ----- 0.277 1.193 1.413 RESID 66 (D): -0.929 -0.731 ----- -0.762 0.216 1.491 RESID 67 (G): -4.958 ----- ----- 2.759 ----- -0.840 RESID 68 (K): 2.653 -1.023 ----- -0.149 0.074 -0.749 RESID 69 (V): -0.141 0.269 ----- -0.740 0.202 0.761 RESID 70 (V): -1.124 0.094 ----- -0.967 -1.081 0.299 RESID 71 (G): 0.860 ----- ----- 1.800 ----- -0.429 RESID 72 (I): -0.696 0.182 ----- 0.786 2.966 -0.086 RESID 73 (S): 1.041 -0.043 ----- -0.885 0.857 0.037 RESID 74 (E): -1.450 -0.050 ----- -1.354 -1.212 0.083 RESID 75 (G): -3.442 ----- ----- 0.256 ----- -0.033 RESID 76 (K): 3.086 0.141 ----- 1.636 -0.189 0.165 RESID 77 (I): 0.173 -0.139 ----- 1.162 1.383 0.116 RESID 78 (D): -2.767 -0.042 ----- -0.607 0.819 0.459 RESID 79 (V): 5.301 0.111 ----- -0.317 0.146 -0.252 RESID 80 (I): 2.860 0.152 ----- 1.382 1.929 -0.176 RESID 81 (E): -0.953 -0.478 ----- 0.847 -1.012 -0.331 RESID 82 (I): -1.112 0.235 ----- -0.117 -0.237 -0.276 RESID 83 (V): -1.244 0.162 ----- -1.014 -1.175 0.252 RESID 84 (P): ----- 0.154 ----- -0.681 -0.257 ----- RESID 85 (D): -1.203 -0.079 ----- -1.978 -0.728 -0.393 RESID 86 (G): 3.053 ----- ----- -0.530 ----- -0.148 RESID 87 (E): 0.234 -0.039 ----- -0.933 -0.302 0.065 RESID 88 (G): 2.217 ----- ----- 0.212 ----- 0.474 RESID 89 (N): 1.363 0.256 ----- -1.476 0.146 0.563 RESID 90 (W): 2.605 0.036 ----- -0.126 0.759 0.026 RESID 91 (L): 1.399 -0.038 ----- 0.640 -1.678 0.435 RESID 92 (E): -0.261 0.551 ----- -1.455 0.882 -0.231 RESID 93 (R): 3.244 0.353 ----- -0.273 1.639 0.673 RESID 94 (P): ----- 0.522 ----- -0.692 1.089 ----- RESID 95 (R): -4.335 0.106 ----- -0.150 -0.499 0.333 RESID 96 (S): -2.525 0.391 ----- -0.292 1.361 0.028 RESID 97 (L): -1.696 0.175 ----- 1.226 1.624 0.010 RESID 98 (T): -0.967 0.400 ----- -0.569 0.654 0.088 RESID 99 (L): -0.149 0.080 ----- -0.538 1.113 -0.602 RESID 100 (K): 5.999 0.537 ----- -1.640 2.776 0.300 RESID 101 (E): 6.787 -0.536 ----- 0.420 -3.175 0.441 RESID 102 (R): 3.644 -0.305 ----- 1.133 -1.186 -0.120 RESID 103 (S): 3.795 -0.067 ----- -0.340 -1.100 0.052 RESID 104 (L): 2.576 0.300 ----- 0.181 0.055 -0.053 RESID 105 (E): 1.958 -0.107 ----- 1.538 -0.395 0.267 RESID 106 (H): 0.064 ----- ----- 1.576 1.345 0.036 RESID 107 (H): ----- 0.040 ----- 0.230 2.607 ----- RESID 108 (H): 4.894 ----- ----- 2.212 1.590 0.196 DATA CS_STAT_INFO N RMS: 3.272 ppm Count: 99 Average Difference: -0.410 +/- 3.263 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 117 Average Difference: 0.006 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 107 Average Difference: -0.012 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 93 Average Difference: -0.054 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 100 Average Difference: -0.111 +/- 0.473 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.725 -0.350 RESID 2 (L): CA 55.350 55.350 55.764 -0.414 RESID 2 (L): CB 42.048 42.048 43.456 -1.407 RESID 3 (T): N 114.937 114.937 117.035 -2.098 RESID 3 (T): HA 4.205 4.205 4.588 -0.383 RESID 3 (T): CA 62.493 62.493 60.996 1.497 RESID 3 (T): CB 69.391 69.391 69.873 -0.482 RESID 3 (T): H 8.316 8.316 8.223 0.094 RESID 4 (V): N 122.438 122.438 120.045 2.393 RESID 4 (V): HA 4.068 4.068 4.430 -0.362 RESID 4 (V): CA 62.493 62.493 61.715 0.778 RESID 4 (V): CB 32.358 32.358 33.309 -0.951 RESID 4 (V): H 7.953 7.953 8.157 -0.204 RESID 5 (R): N 124.781 124.781 123.390 1.391 RESID 5 (R): HA 4.350 4.350 4.650 -0.300 RESID 5 (R): CA 55.842 55.842 55.801 0.041 RESID 5 (R): CB 30.643 30.643 31.841 -1.198 RESID 5 (R): H 8.319 8.319 8.467 -0.148 RESID 6 (Q): N 121.656 121.656 119.969 1.687 RESID 6 (Q): CA 55.842 55.842 55.703 0.139 RESID 6 (Q): CB 29.189 29.189 29.892 -0.703 RESID 6 (Q): H 8.373 8.373 8.466 -0.093 RESID 7 (K): HA 3.809 3.809 4.641 -0.832 RESID 7 (K): CA 54.832 54.832 56.098 -1.266 RESID 7 (K): CB 30.063 30.063 34.154 -4.091 RESID 8 (G): CA 44.729 44.729 46.018 -1.289 RESID 8 (G): H 8.407 8.407 8.463 -0.056 RESID 9 (N): N 118.812 118.812 118.335 0.477 RESID 9 (N): HA 4.716 4.716 4.778 -0.062 RESID 9 (N): CA 52.883 52.883 52.337 0.546 RESID 9 (N): CB 38.892 38.892 39.448 -0.556 RESID 9 (N): H 8.337 8.337 8.100 0.237 RESID 10 (K): N 122.131 122.131 120.337 1.794 RESID 10 (K): HA 4.332 4.332 4.300 0.032 RESID 10 (K): CA 55.970 55.970 56.471 -0.501 RESID 10 (K): CB 32.574 32.574 33.036 -0.462 RESID 10 (K): H 8.253 8.253 8.496 -0.243 RESID 11 (V): N 123.026 123.026 119.013 4.013 RESID 11 (V): HA 4.136 4.136 4.544 -0.408 RESID 11 (V): CA 62.005 62.005 61.689 0.316 RESID 11 (V): CB 32.822 32.822 32.211 0.611 RESID 11 (V): H 8.428 8.428 8.151 0.277 RESID 12 (I): N 127.174 127.174 120.956 6.218 RESID 12 (I): HA 4.104 4.104 4.602 -0.498 RESID 12 (I): CA 60.002 60.002 60.466 -0.464 RESID 12 (I): CB 37.733 37.733 40.603 -2.870 RESID 12 (I): H 8.345 8.345 8.295 0.050 RESID 13 (K): N 122.906 122.906 124.660 -1.754 RESID 13 (K): HA 3.817 3.817 4.702 -0.885 RESID 13 (K): CA 53.957 53.957 54.151 -0.194 RESID 13 (K): CB 32.517 32.517 33.036 -0.519 RESID 13 (K): H 7.662 7.662 8.477 -0.815 RESID 14 (P): HA 3.925 3.925 4.273 -0.348 RESID 14 (P): CA 62.537 62.537 62.522 0.015 RESID 14 (P): CB 31.593 31.593 32.459 -0.866 RESID 15 (D): N 121.969 121.969 121.532 0.437 RESID 15 (D): HA 4.523 4.523 4.586 -0.063 RESID 15 (D): CA 52.974 52.974 53.849 -0.875 RESID 15 (D): CB 40.470 40.470 40.613 -0.143 RESID 15 (D): H 8.607 8.607 8.549 0.058 RESID 16 (E): N 126.813 126.813 120.343 6.470 RESID 16 (E): HA 4.192 4.192 3.953 0.239 RESID 16 (E): CA 57.651 57.651 57.343 0.308 RESID 16 (E): CB 29.207 29.207 28.855 0.353 RESID 16 (E): H 9.032 9.032 8.519 0.513 RESID 17 (T): N 110.875 110.875 104.811 6.064 RESID 17 (T): HA 4.313 4.313 3.808 0.505 RESID 17 (T): CA 61.660 61.660 63.459 -1.799 RESID 17 (T): CB 69.392 69.392 67.991 1.401 RESID 17 (T): H 8.453 8.453 8.064 0.389 RESID 18 (R): N 124.313 124.313 119.005 5.308 RESID 18 (R): HA 4.107 4.107 4.679 -0.572 RESID 18 (R): CA 55.933 55.933 55.179 0.754 RESID 18 (R): CB 31.021 31.021 33.197 -2.176 RESID 18 (R): H 6.969 6.969 7.966 -0.997 RESID 19 (V): N 127.750 127.750 119.460 8.290 RESID 19 (V): HA 3.793 3.793 4.214 -0.421 RESID 19 (V): CA 62.530 62.530 62.084 0.446 RESID 19 (V): CB 31.021 31.021 33.959 -2.938 RESID 19 (V): H 8.494 8.494 8.371 0.123 RESID 20 (K): N 129.005 129.005 127.038 1.967 RESID 20 (K): HA 4.082 4.082 4.601 -0.519 RESID 20 (K): CA 56.797 56.797 56.114 0.683 RESID 20 (K): CB 33.025 33.025 31.688 1.337 RESID 20 (K): H 8.406 8.406 8.593 -0.187 RESID 21 (Q): N 122.125 122.125 118.462 3.663 RESID 21 (Q): HA 4.431 4.431 4.571 -0.140 RESID 21 (Q): CA 56.697 56.697 54.929 1.768 RESID 21 (Q): CB 29.207 29.207 29.087 0.120 RESID 21 (Q): H 9.783 9.783 8.218 1.565 RESID 22 (F): N 126.785 126.785 119.773 7.012 RESID 22 (F): HA 4.292 4.292 4.019 0.273 RESID 22 (F): CA 61.906 61.906 61.375 0.531 RESID 22 (F): CB 39.105 39.105 37.327 1.778 RESID 22 (F): H 9.214 9.214 8.056 1.158 RESID 23 (L): N 115.846 115.846 120.145 -4.299 RESID 23 (L): HA 4.120 4.120 4.033 0.087 RESID 23 (L): CA 56.358 56.358 58.013 -1.655 RESID 23 (L): CB 40.097 40.097 40.124 -0.027 RESID 23 (L): H 9.173 9.173 8.554 0.619 RESID 24 (E): N 117.032 117.032 117.839 -0.807 RESID 24 (E): HA 4.811 4.811 4.229 0.582 RESID 24 (E): CA 56.655 56.655 59.553 -2.897 RESID 24 (E): CB 29.298 29.298 28.722 0.576 RESID 24 (E): H 7.789 7.789 8.608 -0.819 RESID 25 (G): N 105.050 105.050 105.599 -0.549 RESID 25 (G): CA 44.407 44.407 45.378 -0.971 RESID 25 (G): H 7.640 7.640 7.788 -0.148 RESID 26 (F): N 115.467 115.467 118.120 -2.653 RESID 26 (F): HA 4.504 4.504 4.646 -0.142 RESID 26 (F): CA 55.527 55.527 55.721 -0.194 RESID 26 (F): CB 43.117 43.117 40.707 2.410 RESID 26 (F): H 6.508 6.508 7.811 -1.303 RESID 27 (N): N 118.006 118.006 118.085 -0.079 RESID 27 (N): HA 4.488 4.488 4.518 -0.030 RESID 27 (N): CA 53.029 53.029 54.484 -1.455 RESID 27 (N): CB 37.718 37.718 39.473 -1.755 RESID 27 (N): H 8.788 8.788 8.554 0.234 RESID 28 (I): N 129.126 129.126 121.107 8.019 RESID 28 (I): HA 3.688 3.688 3.919 -0.231 RESID 28 (I): CA 63.907 63.907 62.310 1.597 RESID 28 (I): CB 39.043 39.043 38.399 0.644 RESID 28 (I): H 9.557 9.557 8.624 0.933 RESID 29 (E): N 120.068 120.068 118.431 1.637 RESID 29 (E): HA 4.229 4.229 4.104 0.125 RESID 29 (E): CA 58.347 58.347 58.749 -0.402 RESID 29 (E): CB 28.129 28.129 28.549 -0.420 RESID 29 (E): H 9.064 9.064 8.550 0.514 RESID 30 (T): N 109.404 109.404 109.125 0.279 RESID 30 (T): HA 4.303 4.303 4.141 0.162 RESID 30 (T): CA 62.079 62.079 63.462 -1.383 RESID 30 (T): CB 69.583 69.583 68.613 0.970 RESID 30 (T): H 7.789 7.789 7.649 0.140 RESID 31 (F): N 120.250 120.250 120.876 -0.626 RESID 31 (F): HA 5.426 5.426 4.993 0.433 RESID 31 (F): CA 55.456 55.456 55.621 -0.165 RESID 31 (F): CB 39.993 39.993 40.262 -0.269 RESID 31 (F): H 7.236 7.236 7.145 0.091 RESID 32 (E): N 118.531 118.531 119.935 -1.404 RESID 32 (E): HA 4.787 4.787 4.706 0.081 RESID 32 (E): CA 53.929 53.929 55.230 -1.301 RESID 32 (E): CB 33.693 33.693 33.977 -0.284 RESID 32 (E): H 8.644 8.644 8.420 0.224 RESID 33 (M): N 127.438 127.438 126.381 1.057 RESID 33 (M): HA 4.643 4.643 4.190 0.453 RESID 33 (M): CA 56.411 56.411 57.331 -0.920 RESID 33 (M): CB 32.050 32.050 33.089 -1.039 RESID 33 (M): H 9.679 9.679 9.139 0.540 RESID 34 (V): N 119.176 119.176 125.732 -6.556 RESID 34 (V): HA 4.774 4.774 4.462 0.312 RESID 34 (V): CA 60.996 60.996 61.108 -0.112 RESID 34 (V): CB 32.849 32.849 33.360 -0.511 RESID 34 (V): H 8.897 8.897 8.648 0.249 RESID 35 (G): N 108.249 108.249 106.022 2.227 RESID 35 (G): CA 45.184 45.184 45.484 -0.300 RESID 35 (G): H 7.589 7.589 7.934 -0.345 RESID 36 (T): N 110.562 110.562 113.052 -2.490 RESID 36 (T): HA 5.088 5.088 4.535 0.553 RESID 36 (T): CA 60.060 60.060 61.352 -1.292 RESID 36 (T): CB 72.335 72.335 71.940 0.395 RESID 36 (T): H 8.300 8.300 8.227 0.073 RESID 37 (L): N 122.334 122.334 124.469 -2.135 RESID 37 (L): HA 4.705 4.705 4.878 -0.173 RESID 37 (L): CA 54.521 54.521 53.702 0.819 RESID 37 (L): CB 46.315 46.315 45.105 1.210 RESID 37 (L): H 8.886 8.886 8.775 0.111 RESID 38 (S): N 119.156 119.156 119.497 -0.341 RESID 38 (S): HA 5.489 5.489 5.385 0.104 RESID 38 (S): CA 56.819 56.819 57.734 -0.916 RESID 38 (S): CB 64.655 64.655 64.888 -0.233 RESID 38 (S): H 8.694 8.694 8.668 0.026 RESID 39 (N): N 124.156 124.156 124.678 -0.522 RESID 39 (N): CA 51.804 51.804 52.451 -0.647 RESID 39 (N): CB 38.863 38.863 38.757 0.106 RESID 39 (N): H 9.068 9.068 8.880 0.188 RESID 40 (A): HA 4.167 4.167 4.102 0.065 RESID 40 (A): CA 54.726 54.726 54.694 0.032 RESID 40 (A): CB 18.211 18.211 18.253 -0.042 RESID 41 (Q): N 114.937 114.937 116.955 -2.018 RESID 41 (Q): HA 4.350 4.350 4.261 0.089 RESID 41 (Q): CA 56.695 56.695 56.684 0.011 RESID 41 (Q): CB 28.988 28.988 29.221 -0.233 RESID 41 (Q): H 8.399 8.399 8.490 -0.091 RESID 42 (G): N 108.502 108.502 106.220 2.282 RESID 42 (G): CA 44.571 44.571 44.632 -0.061 RESID 42 (G): H 7.892 7.892 7.940 -0.048 RESID 43 (T): N 116.344 116.344 116.685 -0.341 RESID 43 (T): HA 3.749 3.749 4.844 -1.095 RESID 43 (T): CA 69.834 69.834 61.791 8.043 RESID 43 (T): CB 70.316 70.316 70.025 0.291 RESID 43 (T): H 7.762 7.762 7.759 0.003 RESID 44 (F): N 123.688 123.688 123.582 0.106 RESID 44 (F): HA 5.106 5.106 4.713 0.393 RESID 44 (F): CA 55.547 55.547 56.486 -0.939 RESID 44 (F): CB 41.905 41.905 43.131 -1.226 RESID 44 (F): H 9.283 9.283 9.185 0.098 RESID 45 (A): N 122.438 122.438 122.655 -0.217 RESID 45 (A): HA 4.951 4.951 4.868 0.083 RESID 45 (A): CA 50.110 50.110 50.556 -0.446 RESID 45 (A): CB 21.637 21.637 21.819 -0.182 RESID 45 (A): H 9.579 9.579 9.200 0.379 RESID 46 (L): N 121.500 121.500 124.296 -2.796 RESID 46 (L): HA 5.143 5.143 5.273 -0.130 RESID 46 (L): CA 52.982 52.982 53.703 -0.721 RESID 46 (L): CB 42.418 42.418 43.122 -0.704 RESID 46 (L): H 8.472 8.472 8.822 -0.350 RESID 47 (V): N 122.125 122.125 122.933 -0.808 RESID 47 (V): HA 4.915 4.915 4.550 0.365 RESID 47 (V): CA 59.423 59.423 58.951 0.472 RESID 47 (V): CB 34.828 34.828 35.392 -0.564 RESID 47 (V): H 9.175 9.175 8.902 0.273 RESID 48 (K): N 129.000 129.000 124.240 4.760 RESID 48 (K): HA 5.198 5.198 4.890 0.308 RESID 48 (K): CA 54.726 54.726 54.157 0.569 RESID 48 (K): CB 35.033 35.033 35.644 -0.611 RESID 48 (K): H 9.675 9.675 8.170 1.505 RESID 49 (G): N 113.844 113.844 109.984 3.860 RESID 49 (G): CA 44.876 44.876 45.758 -0.882 RESID 49 (G): H 8.792 8.792 8.510 0.282 RESID 50 (A): N 123.844 123.844 120.787 3.057 RESID 50 (A): HA 3.452 3.452 3.376 0.076 RESID 50 (A): CA 52.982 52.982 52.883 0.099 RESID 50 (A): CB 16.950 16.950 16.847 0.103 RESID 50 (A): H 8.963 8.963 8.400 0.563 RESID 51 (G): N 105.406 105.406 103.358 2.048 RESID 51 (G): CA 45.544 45.544 45.276 0.268 RESID 51 (G): H 8.582 8.582 8.247 0.335 RESID 52 (G): N 108.644 108.644 106.349 2.295 RESID 52 (G): CA 45.149 45.149 44.877 0.272 RESID 52 (G): H 7.692 7.692 7.876 -0.184 RESID 53 (V): N 121.656 121.656 116.975 4.681 RESID 53 (V): HA 4.587 4.587 4.797 -0.210 RESID 53 (V): CA 61.745 61.745 60.073 1.672 RESID 53 (V): CB 32.967 32.967 34.026 -1.059 RESID 53 (V): H 7.928 7.928 8.276 -0.348 RESID 54 (H): N 128.219 128.219 124.560 3.659 RESID 54 (H): HA 4.623 4.623 4.933 -0.310 RESID 54 (H): CA 54.866 54.866 53.954 0.912 RESID 54 (H): CB 34.303 34.303 32.490 1.813 RESID 54 (H): H 9.188 9.188 8.805 0.383 RESID 55 (R): N 122.125 122.125 125.440 -3.315 RESID 55 (R): HA 5.027 5.027 5.199 -0.172 RESID 55 (R): CA 55.284 55.284 55.387 -0.103 RESID 55 (R): CB 30.757 30.757 31.211 -0.454 RESID 55 (R): H 8.816 8.816 8.714 0.102 RESID 56 (V): N 124.229 124.229 120.064 4.165 RESID 56 (V): HA 4.708 4.708 4.962 -0.254 RESID 56 (V): CA 60.682 60.682 59.503 1.179 RESID 56 (V): CB 35.467 35.467 35.277 0.190 RESID 56 (V): H 9.444 9.444 8.943 0.501 RESID 57 (R): N 124.554 124.554 122.345 2.209 RESID 57 (R): HA 4.823 4.823 4.665 0.158 RESID 57 (R): CA 53.324 53.324 53.710 -0.386 RESID 57 (R): CB 33.985 33.985 31.885 2.100 RESID 57 (R): H 9.124 9.124 8.009 1.115 RESID 58 (V): N 120.250 120.250 120.718 -0.468 RESID 58 (V): HA 3.355 3.355 3.627 -0.272 RESID 58 (V): CA 65.446 65.446 65.157 0.289 RESID 58 (V): CB 30.932 30.932 29.890 1.042 RESID 58 (V): H 8.327 8.327 8.468 -0.141 RESID 59 (G): N 117.437 117.437 116.850 0.587 RESID 59 (G): CA 44.575 44.575 44.542 0.033 RESID 59 (G): H 9.097 9.097 8.692 0.405 RESID 60 (D): N 121.031 121.031 122.325 -1.294 RESID 60 (D): HA 4.951 4.951 4.603 0.348 RESID 60 (D): CA 54.342 54.342 54.617 -0.275 RESID 60 (D): CB 41.758 41.758 42.004 -0.246 RESID 60 (D): H 7.800 7.800 8.079 -0.279 RESID 61 (Y): N 115.406 115.406 115.456 -0.050 RESID 61 (Y): HA 5.590 5.590 5.306 0.284 RESID 61 (Y): CA 56.792 56.792 56.721 0.071 RESID 61 (Y): CB 42.570 42.570 42.123 0.447 RESID 61 (Y): H 7.834 7.834 8.299 -0.465 RESID 62 (L): N 117.750 117.750 116.264 1.486 RESID 62 (L): HA 4.301 4.301 5.034 -0.733 RESID 62 (L): CA 53.997 53.997 54.029 -0.031 RESID 62 (L): CB 46.770 46.770 45.237 1.533 RESID 62 (L): H 9.362 9.362 8.549 0.813 RESID 63 (G): N 107.303 107.303 106.791 0.512 RESID 63 (G): CA 44.288 44.288 45.054 -0.766 RESID 63 (G): H 7.945 7.945 8.249 -0.304 RESID 64 (R): N 113.687 113.687 120.432 -6.745 RESID 64 (R): HA 4.441 4.441 4.136 0.305 RESID 64 (R): CA 57.269 57.269 58.294 -1.026 RESID 64 (R): CB 30.746 30.746 30.572 0.174 RESID 64 (R): H 8.424 8.424 8.353 0.071 RESID 65 (N): N 121.626 121.626 114.981 6.645 RESID 65 (N): HA 5.499 5.499 4.771 0.728 RESID 65 (N): CA 53.356 53.356 52.750 0.606 RESID 65 (N): CB 39.516 39.516 38.532 0.984 RESID 65 (N): H 9.529 9.529 8.088 1.441 RESID 66 (D): N 116.656 116.656 117.336 -0.680 RESID 66 (D): HA 3.899 3.899 4.283 -0.384 RESID 66 (D): CA 54.788 54.788 55.474 -0.686 RESID 66 (D): CB 39.420 39.420 38.987 0.433 RESID 66 (D): H 9.397 9.397 7.858 1.539 RESID 67 (G): N 100.587 100.587 106.257 -5.670 RESID 67 (G): CA 48.011 48.011 45.364 2.647 RESID 67 (G): H 7.424 7.424 8.271 -0.847 RESID 68 (K): N 130.952 130.952 128.161 2.791 RESID 68 (K): HA 3.848 3.848 4.779 -0.931 RESID 68 (K): CA 54.979 54.979 55.309 -0.330 RESID 68 (K): CB 34.457 34.457 34.527 -0.070 RESID 68 (K): H 8.121 8.121 8.684 -0.563 RESID 69 (V): N 126.813 126.813 127.575 -0.762 RESID 69 (V): HA 4.112 4.112 3.816 0.296 RESID 69 (V): CA 63.283 63.283 64.369 -1.086 RESID 69 (V): CB 30.734 30.734 31.222 -0.488 RESID 69 (V): H 9.113 9.113 8.484 0.629 RESID 70 (V): N 122.594 122.594 124.814 -2.220 RESID 70 (V): HA 4.605 4.605 4.581 0.024 RESID 70 (V): CA 60.897 60.897 61.477 -0.580 RESID 70 (V): CB 32.643 32.643 33.540 -0.897 RESID 70 (V): H 8.968 8.968 8.643 0.325 RESID 71 (G): N 110.562 110.562 109.473 1.089 RESID 71 (G): CA 46.199 46.199 44.385 1.814 RESID 71 (G): H 7.638 7.638 8.118 -0.480 RESID 72 (I): N 123.063 123.063 122.722 0.341 RESID 72 (I): HA 4.459 4.459 4.222 0.237 RESID 72 (I): CA 61.374 61.374 60.709 0.666 RESID 72 (I): CB 42.381 42.381 39.733 2.648 RESID 72 (I): H 8.404 8.404 8.412 -0.008 RESID 73 (S): N 123.531 123.531 122.697 0.834 RESID 73 (S): HA 4.723 4.723 4.809 -0.086 RESID 73 (S): CA 56.220 56.220 56.818 -0.598 RESID 73 (S): CB 65.450 65.450 64.743 0.707 RESID 73 (S): H 8.801 8.801 8.630 0.171 RESID 74 (E): N 116.656 116.656 117.838 -1.182 RESID 74 (E): HA 4.304 4.304 4.338 -0.034 RESID 74 (E): CA 55.730 55.730 56.781 -1.050 RESID 74 (E): CB 29.102 29.102 30.461 -1.359 RESID 74 (E): H 8.537 8.537 8.610 -0.073 RESID 75 (G): N 102.989 102.989 105.905 -2.916 RESID 75 (G): CA 45.018 45.018 45.091 -0.073 RESID 75 (G): H 8.124 8.124 8.076 0.048 RESID 76 (K): N 120.094 120.094 117.523 2.571 RESID 76 (K): HA 5.261 5.261 5.087 0.174 RESID 76 (K): CA 56.601 56.601 55.362 1.238 RESID 76 (K): CB 35.411 35.411 34.957 0.454 RESID 76 (K): H 7.546 7.546 7.546 -0.000 RESID 77 (I): N 121.344 121.344 120.526 0.818 RESID 77 (I): HA 4.550 4.550 4.588 -0.038 RESID 77 (I): CA 59.847 59.847 58.730 1.117 RESID 77 (I): CB 41.616 41.616 40.478 1.138 RESID 77 (I): H 8.776 8.776 8.597 0.179 RESID 78 (D): N 126.813 126.813 129.538 -2.725 RESID 78 (D): HA 5.201 5.201 5.097 0.104 RESID 78 (D): CA 54.120 54.120 54.843 -0.723 RESID 78 (D): CB 42.952 42.952 41.770 1.182 RESID 78 (D): H 8.964 8.964 8.472 0.492 RESID 79 (V): N 124.156 124.156 118.643 5.513 RESID 79 (V): HA 5.179 5.179 5.082 0.097 RESID 79 (V): CA 59.274 59.274 59.678 -0.404 RESID 79 (V): CB 36.079 36.079 35.966 0.113 RESID 79 (V): H 9.060 9.060 9.134 -0.074 RESID 80 (I): N 126.656 126.656 123.756 2.900 RESID 80 (I): HA 4.495 4.495 4.348 0.147 RESID 80 (I): CA 61.183 61.183 59.611 1.572 RESID 80 (I): CB 39.287 39.287 37.226 2.061 RESID 80 (I): H 8.812 8.812 9.016 -0.204 RESID 81 (E): N 126.656 126.656 128.533 -1.877 RESID 81 (E): HA 4.622 4.622 4.863 -0.241 RESID 81 (E): CA 55.074 55.074 55.243 -0.169 RESID 81 (E): CB 32.643 32.643 32.642 0.000 RESID 81 (E): H 8.283 8.283 8.576 -0.293 RESID 82 (I): N 120.094 120.094 122.727 -2.633 RESID 82 (I): HA 5.033 5.033 4.944 0.089 RESID 82 (I): CA 60.228 60.228 58.988 1.240 RESID 82 (I): CB 39.038 39.038 37.966 1.072 RESID 82 (I): H 8.252 8.252 8.652 -0.400 RESID 83 (V): N 120.094 120.094 120.425 -0.331 RESID 83 (V): HA 5.222 5.222 5.055 0.167 RESID 83 (V): CA 57.223 57.223 58.471 -1.248 RESID 83 (V): CB 33.593 33.593 34.539 -0.946 RESID 83 (V): H 9.201 9.201 8.977 0.224 RESID 84 (P): HA 4.375 4.375 3.983 0.392 RESID 84 (P): CA 62.042 62.042 62.877 -0.834 RESID 84 (P): CB 31.857 31.857 32.042 -0.185 RESID 85 (D): N 120.250 120.250 121.606 -1.356 RESID 85 (D): HA 4.505 4.505 4.576 -0.071 RESID 85 (D): CA 52.497 52.497 54.000 -1.503 RESID 85 (D): CB 41.234 41.234 41.922 -0.688 RESID 85 (D): H 8.083 8.083 8.395 -0.312 RESID 86 (G): N 109.156 109.156 106.931 2.225 RESID 86 (G): CA 45.052 45.052 45.191 -0.140 RESID 86 (G): H 8.160 8.160 8.193 -0.033 RESID 87 (E): N 120.719 120.719 121.016 -0.297 RESID 87 (E): HA 4.441 4.441 4.418 0.023 RESID 87 (E): CA 54.979 54.979 56.268 -1.289 RESID 87 (E): CB 30.162 30.162 30.357 -0.195 RESID 87 (E): H 8.663 8.663 8.596 0.067 RESID 88 (G): N 109.312 109.312 107.028 2.284 RESID 88 (G): CA 44.765 44.765 44.568 0.197 RESID 88 (G): H 8.417 8.417 8.026 0.391 RESID 89 (N): N 119.625 119.625 118.196 1.429 RESID 89 (N): HA 4.997 4.997 4.948 0.049 RESID 89 (N): CA 50.970 50.970 52.341 -1.371 RESID 89 (N): CB 40.088 40.088 39.947 0.141 RESID 89 (N): H 8.331 8.331 8.035 0.296 RESID 90 (W): N 121.188 121.188 118.616 2.572 RESID 90 (W): HA 5.161 5.161 5.136 0.025 RESID 90 (W): CA 56.770 56.770 56.851 -0.081 RESID 90 (W): CB 32.261 32.261 31.427 0.834 RESID 90 (W): H 8.538 8.538 8.390 0.148 RESID 91 (L): N 121.031 121.031 119.630 1.401 RESID 91 (L): HA 4.815 4.815 4.881 -0.066 RESID 91 (L): CA 53.356 53.356 52.983 0.373 RESID 91 (L): CB 45.243 45.243 46.587 -1.343 RESID 91 (L): H 9.518 9.518 9.159 0.359 RESID 92 (E): N 119.156 119.156 120.210 -1.054 RESID 92 (E): HA 5.052 5.052 4.803 0.249 RESID 92 (E): CA 55.360 55.360 55.650 -0.290 RESID 92 (E): CB 31.402 31.402 30.890 0.512 RESID 92 (E): H 8.490 8.490 8.626 -0.136 RESID 93 (R): N 124.938 124.938 121.736 3.202 RESID 93 (R): HA 5.064 5.064 4.877 0.187 RESID 93 (R): CA 52.694 52.694 52.966 -0.272 RESID 93 (R): CB 34.161 34.161 33.277 0.884 RESID 93 (R): H 9.283 9.283 8.665 0.619 RESID 94 (P): HA 5.243 5.243 4.826 0.417 RESID 94 (P): CA 62.253 62.253 63.049 -0.796 RESID 94 (P): CB 32.574 32.574 32.016 0.558 RESID 95 (R): N 120.416 120.416 123.896 -3.480 RESID 95 (R): HA 4.696 4.696 4.985 -0.289 RESID 95 (R): CA 54.623 54.623 53.594 1.029 RESID 95 (R): CB 33.392 33.392 35.343 -1.951 RESID 95 (R): H 9.115 9.115 8.817 0.298 RESID 96 (S): N 115.719 115.719 117.293 -1.574 RESID 96 (S): HA 5.781 5.781 5.318 0.463 RESID 96 (S): CA 56.824 56.824 56.944 -0.120 RESID 96 (S): CB 65.906 65.906 64.177 1.729 RESID 96 (S): H 8.676 8.676 8.571 0.105 RESID 97 (L): N 126.188 126.188 127.566 -1.378 RESID 97 (L): HA 4.873 4.873 4.805 0.068 RESID 97 (L): CA 55.034 55.034 53.742 1.292 RESID 97 (L): CB 42.931 42.931 41.463 1.468 RESID 97 (L): H 9.030 9.030 9.009 0.021 RESID 98 (T): N 113.687 113.687 114.532 -0.845 RESID 98 (T): HA 4.869 4.869 4.547 0.322 RESID 98 (T): CA 60.265 60.265 61.438 -1.173 RESID 98 (T): CB 70.650 70.650 70.222 0.427 RESID 98 (T): H 8.410 8.410 8.310 0.100 RESID 99 (L): N 126.344 126.344 123.382 2.962 RESID 99 (L): HA 4.085 4.085 4.176 -0.091 RESID 99 (L): CA 55.771 55.771 56.203 -0.432 RESID 99 (L): CB 43.053 43.053 43.119 -0.066 RESID 99 (L): H 7.806 7.806 8.122 -0.316 RESID 100 (K): N 128.063 128.063 124.297 3.766 RESID 100 (K): HA 4.395 4.395 4.065 0.330 RESID 100 (K): CA 55.915 55.915 57.155 -1.240 RESID 100 (K): CB 33.060 33.060 31.971 1.089 RESID 100 (K): H 8.816 8.816 8.601 0.215 RESID 101 (E): N 123.531 123.531 125.079 -1.548 RESID 101 (E): HA 3.989 3.989 4.534 -0.545 RESID 101 (E): CA 55.970 55.970 54.753 1.217 RESID 101 (E): CB 30.589 30.589 31.783 -1.194 RESID 101 (E): H 8.323 8.323 8.499 -0.176 RESID 102 (R): N 122.965 122.965 119.685 3.280 RESID 102 (R): HA 4.367 4.367 4.151 0.216 RESID 102 (R): CA 55.774 55.774 57.077 -1.302 RESID 102 (R): CB 30.559 30.559 30.362 0.197 RESID 102 (R): H 8.414 8.414 8.684 -0.270 RESID 103 (S): N 117.435 117.435 111.639 5.796 RESID 103 (S): HA 4.431 4.431 4.237 0.194 RESID 103 (S): CA 58.079 58.079 58.433 -0.354 RESID 103 (S): CB 63.554 63.554 63.331 0.223 RESID 103 (S): H 8.423 8.423 8.392 0.031 RESID 104 (L): N 124.423 124.423 120.621 3.802 RESID 104 (L): HA 4.324 4.324 4.410 -0.086 RESID 104 (L): CA 55.124 55.124 56.354 -1.230 RESID 104 (L): CB 41.989 41.989 42.600 -0.611 RESID 104 (L): H 8.369 8.369 7.885 0.484 RESID 105 (E): N 120.875 120.875 119.381 1.494 RESID 105 (E): HA 4.014 4.014 4.392 -0.378 RESID 105 (E): CA 57.945 57.945 55.168 2.777 RESID 105 (E): CB 29.846 29.846 27.460 2.385 RESID 105 (E): H 8.249 8.249 8.623 -0.374 RESID 106 (H): N 120.719 120.719 122.659 -1.940 RESID 106 (H): CA 56.608 56.608 56.822 -0.214 RESID 106 (H): CB 32.448 32.448 29.323 3.125 RESID 106 (H): H 8.274 8.274 8.366 -0.092 RESID 107 (H): HA 4.586 4.586 4.595 -0.009 RESID 107 (H): CA 55.804 55.804 55.638 0.166 RESID 107 (H): CB 30.424 30.424 32.725 -2.301 RESID 108 (H): N 125.843 125.843 120.359 5.484 RESID 108 (H): CA 57.105 57.105 56.527 0.578 RESID 108 (H): CB 30.424 30.424 28.615 1.809 RESID 108 (H): H 7.941 7.941 8.158 -0.217 N HA C CA CB H RESID 3 (T): -2.098 -0.383 ----- 1.497 -0.482 0.094 RESID 4 (V): 2.393 -0.362 ----- 0.778 -0.951 -0.204 RESID 5 (R): 1.391 -0.300 ----- 0.041 -1.198 -0.148 RESID 6 (Q): 1.687 ----- ----- 0.139 -0.703 -0.093 RESID 7 (K): ----- -0.832 ----- -1.266 -4.091 ----- RESID 8 (G): ----- ----- ----- -1.289 ----- -0.056 RESID 9 (N): 0.477 -0.062 ----- 0.546 -0.556 0.237 RESID 10 (K): 1.794 0.032 ----- -0.501 -0.462 -0.243 RESID 11 (V): 4.013 -0.408 ----- 0.316 0.611 0.277 RESID 12 (I): 6.218 -0.498 ----- -0.464 -2.870 0.050 RESID 13 (K): -1.754 -0.885 ----- -0.194 -0.519 -0.815 RESID 14 (P): ----- -0.348 ----- 0.015 -0.866 ----- RESID 15 (D): 0.437 -0.063 ----- -0.875 -0.143 0.058 RESID 16 (E): 6.470 0.239 ----- 0.308 0.353 0.513 RESID 17 (T): 6.064 0.505 ----- -1.799 1.401 0.389 RESID 18 (R): 5.308 -0.572 ----- 0.754 -2.176 -0.997 RESID 19 (V): 8.290 -0.421 ----- 0.446 -2.938 0.123 RESID 20 (K): 1.967 -0.519 ----- 0.683 1.337 -0.187 RESID 21 (Q): 3.663 -0.140 ----- 1.768 0.120 1.565 RESID 22 (F): 7.012 0.273 ----- 0.531 1.778 1.158 RESID 23 (L): -4.299 0.087 ----- -1.655 -0.027 0.619 RESID 24 (E): -0.807 0.582 ----- -2.897 0.576 -0.819 RESID 25 (G): -0.549 ----- ----- -0.971 ----- -0.148 RESID 26 (F): -2.653 -0.142 ----- -0.194 2.410 -1.303 RESID 27 (N): -0.079 -0.030 ----- -1.455 -1.755 0.234 RESID 28 (I): 8.019 -0.231 ----- 1.597 0.644 0.933 RESID 29 (E): 1.637 0.125 ----- -0.402 -0.420 0.514 RESID 30 (T): 0.279 0.162 ----- -1.383 0.970 0.140 RESID 31 (F): -0.626 0.433 ----- -0.165 -0.269 0.091 RESID 32 (E): -1.404 0.081 ----- -1.301 -0.284 0.224 RESID 33 (M): 1.057 0.453 ----- -0.920 -1.039 0.540 RESID 34 (V): -6.556 0.312 ----- -0.112 -0.511 0.249 RESID 35 (G): 2.227 ----- ----- -0.300 ----- -0.345 RESID 36 (T): -2.490 0.553 ----- -1.292 0.395 0.073 RESID 37 (L): -2.135 -0.173 ----- 0.819 1.210 0.111 RESID 38 (S): -0.341 0.104 ----- -0.916 -0.233 0.026 RESID 39 (N): -0.522 ----- ----- -0.647 0.106 0.188 RESID 40 (A): ----- 0.065 ----- 0.032 -0.042 ----- RESID 41 (Q): -2.018 0.089 ----- 0.011 -0.233 -0.091 RESID 42 (G): 2.282 ----- ----- -0.061 ----- -0.048 RESID 43 (T): -0.341 -1.095 ----- 8.043 0.291 0.003 RESID 44 (F): 0.106 0.393 ----- -0.939 -1.226 0.098 RESID 45 (A): -0.217 0.083 ----- -0.446 -0.182 0.379 RESID 46 (L): -2.796 -0.130 ----- -0.721 -0.704 -0.350 RESID 47 (V): -0.808 0.365 ----- 0.472 -0.564 0.273 RESID 48 (K): 4.760 0.308 ----- 0.569 -0.611 1.505 RESID 49 (G): 3.860 ----- ----- -0.882 ----- 0.282 RESID 50 (A): 3.057 0.076 ----- 0.099 0.103 0.563 RESID 51 (G): 2.048 ----- ----- 0.268 ----- 0.335 RESID 52 (G): 2.295 ----- ----- 0.272 ----- -0.184 RESID 53 (V): 4.681 -0.210 ----- 1.672 -1.059 -0.348 RESID 54 (H): 3.659 -0.310 ----- 0.912 1.813 0.383 RESID 55 (R): -3.315 -0.172 ----- -0.103 -0.454 0.102 RESID 56 (V): 4.165 -0.254 ----- 1.179 0.190 0.501 RESID 57 (R): 2.209 0.158 ----- -0.386 2.100 1.115 RESID 58 (V): -0.468 -0.272 ----- 0.289 1.042 -0.141 RESID 59 (G): 0.587 ----- ----- 0.033 ----- 0.405 RESID 60 (D): -1.294 0.348 ----- -0.275 -0.246 -0.279 RESID 61 (Y): -0.050 0.284 ----- 0.071 0.447 -0.465 RESID 62 (L): 1.486 -0.733 ----- -0.031 1.533 0.813 RESID 63 (G): 0.512 ----- ----- -0.766 ----- -0.304 RESID 64 (R): -6.745 0.305 ----- -1.026 0.174 0.071 RESID 65 (N): 6.645 0.728 ----- 0.606 0.984 1.441 RESID 66 (D): -0.680 -0.384 ----- -0.686 0.433 1.539 RESID 67 (G): -5.670 ----- ----- 2.647 ----- -0.847 RESID 68 (K): 2.791 -0.931 ----- -0.330 -0.070 -0.563 RESID 69 (V): -0.762 0.296 ----- -1.086 -0.488 0.629 RESID 70 (V): -2.220 0.024 ----- -0.580 -0.897 0.325 RESID 71 (G): 1.089 ----- ----- 1.814 ----- -0.480 RESID 72 (I): 0.341 0.237 ----- 0.666 2.648 -0.008 RESID 73 (S): 0.834 -0.086 ----- -0.598 0.707 0.171 RESID 74 (E): -1.182 -0.034 ----- -1.050 -1.359 -0.073 RESID 75 (G): -2.916 ----- ----- -0.073 ----- 0.048 RESID 76 (K): 2.571 0.174 ----- 1.238 0.454 -0.000 RESID 77 (I): 0.818 -0.038 ----- 1.117 1.138 0.179 RESID 78 (D): -2.725 0.104 ----- -0.723 1.182 0.492 RESID 79 (V): 5.513 0.097 ----- -0.404 0.113 -0.074 RESID 80 (I): 2.900 0.147 ----- 1.572 2.061 -0.204 RESID 81 (E): -1.877 -0.241 ----- -0.169 0.000 -0.293 RESID 82 (I): -2.633 0.089 ----- 1.240 1.072 -0.400 RESID 83 (V): -0.331 0.167 ----- -1.248 -0.946 0.224 RESID 84 (P): ----- 0.392 ----- -0.834 -0.185 ----- RESID 85 (D): -1.356 -0.071 ----- -1.503 -0.688 -0.312 RESID 86 (G): 2.225 ----- ----- -0.140 ----- -0.033 RESID 87 (E): -0.297 0.023 ----- -1.289 -0.195 0.067 RESID 88 (G): 2.284 ----- ----- 0.197 ----- 0.391 RESID 89 (N): 1.429 0.049 ----- -1.371 0.141 0.296 RESID 90 (W): 2.572 0.025 ----- -0.081 0.834 0.148 RESID 91 (L): 1.401 -0.066 ----- 0.373 -1.343 0.359 RESID 92 (E): -1.054 0.249 ----- -0.290 0.512 -0.136 RESID 93 (R): 3.202 0.187 ----- -0.272 0.884 0.619 RESID 94 (P): ----- 0.417 ----- -0.796 0.558 ----- RESID 95 (R): -3.480 -0.289 ----- 1.029 -1.951 0.298 RESID 96 (S): -1.574 0.463 ----- -0.120 1.729 0.105 RESID 97 (L): -1.378 0.068 ----- 1.292 1.468 0.021 RESID 98 (T): -0.845 0.322 ----- -1.173 0.427 0.100 RESID 99 (L): 2.962 -0.091 ----- -0.432 -0.066 -0.316 RESID 100 (K): 3.766 0.330 ----- -1.240 1.089 0.215 RESID 101 (E): -1.548 -0.545 ----- 1.217 -1.194 -0.176 RESID 102 (R): 3.280 0.216 ----- -1.302 0.197 -0.270 RESID 103 (S): 5.796 0.194 ----- -0.354 0.223 0.031 RESID 104 (L): 3.802 -0.086 ----- -1.230 -0.611 0.484 RESID 105 (E): 1.494 -0.378 ----- 2.777 2.385 -0.374 RESID 106 (H): -1.940 ----- ----- -0.214 3.125 -0.092 RESID 107 (H): ----- -0.009 ----- 0.166 -2.301 ----- RESID 108 (H): 5.484 ----- ----- 0.578 1.809 -0.217 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 99 Average Difference: -0.914 +/- 3.068 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 117 Average Difference: -0.011 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 107 Average Difference: 0.037 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 93 Average Difference: -0.046 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 100 Average Difference: -0.110 +/- 0.495 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.478 -0.103 RESID 2 (L): CA 55.350 55.350 54.662 0.688 RESID 2 (L): CB 42.048 42.048 41.715 0.333 RESID 3 (T): N 114.937 114.937 116.171 -1.234 RESID 3 (T): HA 4.205 4.205 4.160 0.045 RESID 3 (T): CA 62.493 62.493 61.854 0.639 RESID 3 (T): CB 69.391 69.391 69.170 0.221 RESID 3 (T): H 8.316 8.316 7.851 0.465 RESID 4 (V): N 122.438 122.438 121.556 0.882 RESID 4 (V): HA 4.068 4.068 3.902 0.166 RESID 4 (V): CA 62.493 62.493 62.792 -0.299 RESID 4 (V): CB 32.358 32.358 32.664 -0.306 RESID 4 (V): H 7.953 7.953 8.089 -0.136 RESID 5 (R): N 124.781 124.781 123.595 1.186 RESID 5 (R): HA 4.350 4.350 4.290 0.060 RESID 5 (R): CA 55.842 55.842 56.598 -0.756 RESID 5 (R): CB 30.643 30.643 28.863 1.780 RESID 5 (R): H 8.319 8.319 8.664 -0.345 RESID 6 (Q): N 121.656 121.656 122.785 -1.129 RESID 6 (Q): CA 55.842 55.842 54.919 0.923 RESID 6 (Q): CB 29.189 29.189 30.979 -1.790 RESID 6 (Q): H 8.373 8.373 7.987 0.386 RESID 7 (K): HA 3.809 3.809 4.577 -0.768 RESID 7 (K): CA 54.832 54.832 56.294 -1.462 RESID 7 (K): CB 30.063 30.063 32.314 -2.251 RESID 8 (G): CA 44.729 44.729 45.205 -0.475 RESID 8 (G): H 8.407 8.407 8.475 -0.068 RESID 9 (N): N 118.812 118.812 121.601 -2.789 RESID 9 (N): HA 4.716 4.716 4.562 0.154 RESID 9 (N): CA 52.883 52.883 53.263 -0.380 RESID 9 (N): CB 38.892 38.892 38.230 0.662 RESID 9 (N): H 8.337 8.337 8.401 -0.064 RESID 10 (K): N 122.131 122.131 124.618 -2.487 RESID 10 (K): HA 4.332 4.332 4.078 0.254 RESID 10 (K): CA 55.970 55.970 57.301 -1.331 RESID 10 (K): CB 32.574 32.574 32.812 -0.238 RESID 10 (K): H 8.253 8.253 8.183 0.070 RESID 11 (V): N 123.026 123.026 127.034 -4.008 RESID 11 (V): HA 4.136 4.136 4.390 -0.254 RESID 11 (V): CA 62.005 62.005 60.111 1.894 RESID 11 (V): CB 32.822 32.822 34.284 -1.462 RESID 11 (V): H 8.428 8.428 8.209 0.219 RESID 12 (I): N 127.174 127.174 122.855 4.319 RESID 12 (I): HA 4.104 4.104 4.320 -0.216 RESID 12 (I): CA 60.002 60.002 60.390 -0.388 RESID 12 (I): CB 37.733 37.733 38.052 -0.319 RESID 12 (I): H 8.345 8.345 8.321 0.024 RESID 13 (K): N 122.906 122.906 126.531 -3.625 RESID 13 (K): HA 3.817 3.817 4.102 -0.285 RESID 13 (K): CA 53.957 53.957 54.996 -1.039 RESID 13 (K): CB 32.517 32.517 31.684 0.833 RESID 13 (K): H 7.662 7.662 8.457 -0.795 RESID 14 (P): HA 3.925 3.925 4.177 -0.252 RESID 14 (P): CA 62.537 62.537 62.958 -0.421 RESID 14 (P): CB 31.593 31.593 31.979 -0.386 RESID 15 (D): N 121.969 121.969 119.464 2.505 RESID 15 (D): HA 4.523 4.523 4.685 -0.162 RESID 15 (D): CA 52.974 52.974 52.022 0.952 RESID 15 (D): CB 40.470 40.470 43.401 -2.931 RESID 15 (D): H 8.607 8.607 7.917 0.690 RESID 16 (E): N 126.813 126.813 121.583 5.230 RESID 16 (E): HA 4.192 4.192 4.132 0.060 RESID 16 (E): CA 57.651 57.651 58.495 -0.844 RESID 16 (E): CB 29.207 29.207 29.634 -0.427 RESID 16 (E): H 9.032 9.032 8.679 0.353 RESID 17 (T): N 110.875 110.875 111.976 -1.101 RESID 17 (T): HA 4.313 4.313 4.114 0.200 RESID 17 (T): CA 61.660 61.660 63.219 -1.559 RESID 17 (T): CB 69.392 69.392 68.967 0.425 RESID 17 (T): H 8.453 8.453 8.002 0.451 RESID 18 (R): N 124.313 124.313 120.081 4.232 RESID 18 (R): HA 4.107 4.107 4.117 -0.010 RESID 18 (R): CA 55.933 55.933 56.231 -0.298 RESID 18 (R): CB 31.021 31.021 30.779 0.242 RESID 18 (R): H 6.969 6.969 7.188 -0.219 RESID 19 (V): N 127.750 127.750 118.706 9.044 RESID 19 (V): HA 3.793 3.793 3.990 -0.197 RESID 19 (V): CA 62.530 62.530 63.090 -0.560 RESID 19 (V): CB 31.021 31.021 31.648 -0.627 RESID 19 (V): H 8.494 8.494 8.251 0.243 RESID 20 (K): N 129.005 129.005 126.433 2.572 RESID 20 (K): HA 4.082 4.082 4.486 -0.404 RESID 20 (K): CA 56.797 56.797 54.752 2.045 RESID 20 (K): CB 33.025 33.025 30.714 2.311 RESID 20 (K): H 8.406 8.406 8.364 0.042 RESID 21 (Q): N 122.125 122.125 120.872 1.253 RESID 21 (Q): HA 4.431 4.431 4.253 0.178 RESID 21 (Q): CA 56.697 56.697 56.020 0.677 RESID 21 (Q): CB 29.207 29.207 29.419 -0.211 RESID 21 (Q): H 9.783 9.783 8.298 1.485 RESID 22 (F): N 126.785 126.785 119.145 7.640 RESID 22 (F): HA 4.292 4.292 4.346 -0.054 RESID 22 (F): CA 61.906 61.906 60.809 1.097 RESID 22 (F): CB 39.105 39.105 39.360 -0.255 RESID 22 (F): H 9.214 9.214 8.712 0.502 RESID 23 (L): N 115.846 115.846 116.674 -0.828 RESID 23 (L): HA 4.120 4.120 4.117 0.003 RESID 23 (L): CA 56.358 56.358 56.767 -0.409 RESID 23 (L): CB 40.097 40.097 40.696 -0.599 RESID 23 (L): H 9.173 9.173 8.344 0.829 RESID 24 (E): N 117.032 117.032 118.512 -1.480 RESID 24 (E): HA 4.811 4.811 4.287 0.524 RESID 24 (E): CA 56.655 56.655 59.079 -2.424 RESID 24 (E): CB 29.298 29.298 28.981 0.317 RESID 24 (E): H 7.789 7.789 8.428 -0.639 RESID 25 (G): N 105.050 105.050 105.351 -0.301 RESID 25 (G): CA 44.407 44.407 45.163 -0.756 RESID 25 (G): H 7.640 7.640 7.465 0.175 RESID 26 (F): N 115.467 115.467 117.796 -2.329 RESID 26 (F): HA 4.504 4.504 4.659 -0.155 RESID 26 (F): CA 55.527 55.527 55.773 -0.246 RESID 26 (F): CB 43.117 43.117 41.241 1.876 RESID 26 (F): H 6.508 6.508 7.823 -1.315 RESID 27 (N): N 118.006 118.006 117.946 0.060 RESID 27 (N): HA 4.488 4.488 4.400 0.088 RESID 27 (N): CA 53.029 53.029 54.634 -1.605 RESID 27 (N): CB 37.718 37.718 38.715 -0.998 RESID 27 (N): H 8.788 8.788 8.526 0.262 RESID 28 (I): N 129.126 129.126 121.330 7.796 RESID 28 (I): HA 3.688 3.688 3.939 -0.251 RESID 28 (I): CA 63.907 63.907 61.684 2.223 RESID 28 (I): CB 39.043 39.043 38.695 0.348 RESID 28 (I): H 9.557 9.557 8.158 1.399 RESID 29 (E): N 120.068 120.068 119.344 0.724 RESID 29 (E): HA 4.229 4.229 4.035 0.194 RESID 29 (E): CA 58.347 58.347 59.005 -0.658 RESID 29 (E): CB 28.129 28.129 28.962 -0.833 RESID 29 (E): H 9.064 9.064 8.610 0.454 RESID 30 (T): N 109.404 109.404 111.391 -1.987 RESID 30 (T): HA 4.303 4.303 4.095 0.208 RESID 30 (T): CA 62.079 62.079 63.709 -1.630 RESID 30 (T): CB 69.583 69.583 68.364 1.219 RESID 30 (T): H 7.789 7.789 8.050 -0.261 RESID 31 (F): N 120.250 120.250 121.179 -0.929 RESID 31 (F): HA 5.426 5.426 5.004 0.422 RESID 31 (F): CA 55.456 55.456 56.020 -0.564 RESID 31 (F): CB 39.993 39.993 40.175 -0.181 RESID 31 (F): H 7.236 7.236 6.952 0.284 RESID 32 (E): N 118.531 118.531 118.687 -0.156 RESID 32 (E): HA 4.787 4.787 4.666 0.121 RESID 32 (E): CA 53.929 53.929 55.158 -1.229 RESID 32 (E): CB 33.693 33.693 33.968 -0.275 RESID 32 (E): H 8.644 8.644 8.419 0.225 RESID 33 (M): N 127.438 127.438 126.737 0.701 RESID 33 (M): HA 4.643 4.643 4.379 0.264 RESID 33 (M): CA 56.411 56.411 57.299 -0.888 RESID 33 (M): CB 32.050 32.050 32.812 -0.762 RESID 33 (M): H 9.679 9.679 9.131 0.548 RESID 34 (V): N 119.176 119.176 126.272 -7.096 RESID 34 (V): HA 4.774 4.774 4.102 0.672 RESID 34 (V): CA 60.996 60.996 61.625 -0.629 RESID 34 (V): CB 32.849 32.849 32.649 0.200 RESID 34 (V): H 8.897 8.897 8.644 0.253 RESID 35 (G): N 108.249 108.249 105.955 2.294 RESID 35 (G): CA 45.184 45.184 45.379 -0.195 RESID 35 (G): H 7.589 7.589 7.857 -0.268 RESID 36 (T): N 110.562 110.562 113.325 -2.763 RESID 36 (T): HA 5.088 5.088 4.592 0.496 RESID 36 (T): CA 60.060 60.060 61.771 -1.711 RESID 36 (T): CB 72.335 72.335 71.421 0.914 RESID 36 (T): H 8.300 8.300 8.252 0.048 RESID 37 (L): N 122.334 122.334 125.871 -3.537 RESID 37 (L): HA 4.705 4.705 4.826 -0.121 RESID 37 (L): CA 54.521 54.521 53.545 0.976 RESID 37 (L): CB 46.315 46.315 44.504 1.811 RESID 37 (L): H 8.886 8.886 8.706 0.180 RESID 38 (S): N 119.156 119.156 117.473 1.683 RESID 38 (S): HA 5.489 5.489 5.378 0.111 RESID 38 (S): CA 56.819 56.819 57.858 -1.039 RESID 38 (S): CB 64.655 64.655 64.509 0.146 RESID 38 (S): H 8.694 8.694 8.498 0.196 RESID 39 (N): N 124.156 124.156 124.441 -0.285 RESID 39 (N): CA 51.804 51.804 53.458 -1.654 RESID 39 (N): CB 38.863 38.863 39.490 -0.627 RESID 39 (N): H 9.068 9.068 8.819 0.249 RESID 40 (A): HA 4.167 4.167 4.104 0.063 RESID 40 (A): CA 54.726 54.726 54.669 0.058 RESID 40 (A): CB 18.211 18.211 18.200 0.011 RESID 41 (Q): N 114.937 114.937 117.324 -2.387 RESID 41 (Q): HA 4.350 4.350 4.283 0.067 RESID 41 (Q): CA 56.695 56.695 56.652 0.043 RESID 41 (Q): CB 28.988 28.988 29.666 -0.678 RESID 41 (Q): H 8.399 8.399 8.201 0.198 RESID 42 (G): N 108.502 108.502 106.127 2.375 RESID 42 (G): CA 44.571 44.571 44.549 0.022 RESID 42 (G): H 7.892 7.892 7.729 0.163 RESID 43 (T): N 116.344 116.344 117.297 -0.953 RESID 43 (T): HA 3.749 3.749 4.825 -1.076 RESID 43 (T): CA 69.834 69.834 62.175 7.659 RESID 43 (T): CB 70.316 70.316 69.218 1.098 RESID 43 (T): H 7.762 7.762 7.795 -0.033 RESID 44 (F): N 123.688 123.688 125.469 -1.781 RESID 44 (F): HA 5.106 5.106 4.689 0.417 RESID 44 (F): CA 55.547 55.547 56.062 -0.514 RESID 44 (F): CB 41.905 41.905 42.353 -0.448 RESID 44 (F): H 9.283 9.283 8.977 0.306 RESID 45 (A): N 122.438 122.438 122.952 -0.514 RESID 45 (A): HA 4.951 4.951 4.852 0.099 RESID 45 (A): CA 50.110 50.110 50.498 -0.388 RESID 45 (A): CB 21.637 21.637 21.430 0.206 RESID 45 (A): H 9.579 9.579 9.224 0.355 RESID 46 (L): N 121.500 121.500 125.130 -3.630 RESID 46 (L): HA 5.143 5.143 4.955 0.188 RESID 46 (L): CA 52.982 52.982 54.153 -1.171 RESID 46 (L): CB 42.418 42.418 42.555 -0.137 RESID 46 (L): H 8.472 8.472 8.697 -0.225 RESID 47 (V): N 122.125 122.125 123.853 -1.728 RESID 47 (V): HA 4.915 4.915 4.686 0.229 RESID 47 (V): CA 59.423 59.423 59.450 -0.027 RESID 47 (V): CB 34.828 34.828 36.392 -1.564 RESID 47 (V): H 9.175 9.175 9.113 0.062 RESID 48 (K): N 129.000 129.000 123.856 5.144 RESID 48 (K): HA 5.198 5.198 5.065 0.133 RESID 48 (K): CA 54.726 54.726 53.725 1.001 RESID 48 (K): CB 35.033 35.033 35.743 -0.710 RESID 48 (K): H 9.675 9.675 8.260 1.415 RESID 49 (G): N 113.844 113.844 110.646 3.198 RESID 49 (G): CA 44.876 44.876 45.563 -0.688 RESID 49 (G): H 8.792 8.792 8.112 0.680 RESID 50 (A): N 123.844 123.844 124.054 -0.210 RESID 50 (A): HA 3.452 3.452 3.871 -0.419 RESID 50 (A): CA 52.982 52.982 54.478 -1.496 RESID 50 (A): CB 16.950 16.950 17.706 -0.756 RESID 50 (A): H 8.963 8.963 8.649 0.314 RESID 51 (G): N 105.406 105.406 105.769 -0.363 RESID 51 (G): CA 45.544 45.544 43.997 1.547 RESID 51 (G): H 8.582 8.582 7.913 0.669 RESID 52 (G): N 108.644 108.644 109.718 -1.074 RESID 52 (G): CA 45.149 45.149 46.230 -1.081 RESID 52 (G): H 7.692 7.692 8.382 -0.690 RESID 53 (V): N 121.656 121.656 121.276 0.380 RESID 53 (V): HA 4.587 4.587 4.780 -0.193 RESID 53 (V): CA 61.745 61.745 59.721 2.024 RESID 53 (V): CB 32.967 32.967 33.017 -0.050 RESID 53 (V): H 7.928 7.928 7.718 0.210 RESID 54 (H): N 128.219 128.219 123.814 4.405 RESID 54 (H): HA 4.623 4.623 4.993 -0.370 RESID 54 (H): CA 54.866 54.866 53.859 1.007 RESID 54 (H): CB 34.303 34.303 32.394 1.909 RESID 54 (H): H 9.188 9.188 8.527 0.661 RESID 55 (R): N 122.125 122.125 123.572 -1.447 RESID 55 (R): HA 5.027 5.027 5.265 -0.238 RESID 55 (R): CA 55.284 55.284 54.996 0.288 RESID 55 (R): CB 30.757 30.757 31.420 -0.663 RESID 55 (R): H 8.816 8.816 8.608 0.208 RESID 56 (V): N 124.229 124.229 117.525 6.704 RESID 56 (V): HA 4.708 4.708 5.049 -0.341 RESID 56 (V): CA 60.682 60.682 60.228 0.454 RESID 56 (V): CB 35.467 35.467 35.985 -0.518 RESID 56 (V): H 9.444 9.444 8.975 0.469 RESID 57 (R): N 124.554 124.554 121.829 2.725 RESID 57 (R): HA 4.823 4.823 4.737 0.086 RESID 57 (R): CA 53.324 53.324 53.528 -0.204 RESID 57 (R): CB 33.985 33.985 32.441 1.544 RESID 57 (R): H 9.124 9.124 8.450 0.674 RESID 58 (V): N 120.250 120.250 119.981 0.269 RESID 58 (V): HA 3.355 3.355 3.567 -0.212 RESID 58 (V): CA 65.446 65.446 64.600 0.846 RESID 58 (V): CB 30.932 30.932 30.008 0.924 RESID 58 (V): H 8.327 8.327 8.398 -0.071 RESID 59 (G): N 117.437 117.437 116.402 1.035 RESID 59 (G): CA 44.575 44.575 44.471 0.104 RESID 59 (G): H 9.097 9.097 8.707 0.390 RESID 60 (D): N 121.031 121.031 123.078 -2.047 RESID 60 (D): HA 4.951 4.951 4.629 0.322 RESID 60 (D): CA 54.342 54.342 55.050 -0.708 RESID 60 (D): CB 41.758 41.758 41.520 0.238 RESID 60 (D): H 7.800 7.800 8.056 -0.256 RESID 61 (Y): N 115.406 115.406 115.870 -0.464 RESID 61 (Y): HA 5.590 5.590 5.300 0.290 RESID 61 (Y): CA 56.792 56.792 56.733 0.059 RESID 61 (Y): CB 42.570 42.570 41.980 0.590 RESID 61 (Y): H 7.834 7.834 8.237 -0.403 RESID 62 (L): N 117.750 117.750 116.241 1.509 RESID 62 (L): HA 4.301 4.301 4.807 -0.506 RESID 62 (L): CA 53.997 53.997 54.714 -0.717 RESID 62 (L): CB 46.770 46.770 45.810 0.960 RESID 62 (L): H 9.362 9.362 8.793 0.569 RESID 63 (G): N 107.303 107.303 107.303 0.000 RESID 63 (G): CA 44.288 44.288 45.131 -0.843 RESID 63 (G): H 7.945 7.945 8.581 -0.636 RESID 64 (R): N 113.687 113.687 119.976 -6.289 RESID 64 (R): HA 4.441 4.441 4.168 0.273 RESID 64 (R): CA 57.269 57.269 57.553 -0.284 RESID 64 (R): CB 30.746 30.746 30.624 0.122 RESID 64 (R): H 8.424 8.424 8.308 0.116 RESID 65 (N): N 121.626 121.626 115.470 6.156 RESID 65 (N): HA 5.499 5.499 4.754 0.745 RESID 65 (N): CA 53.356 53.356 52.695 0.661 RESID 65 (N): CB 39.516 39.516 38.337 1.179 RESID 65 (N): H 9.529 9.529 7.982 1.547 RESID 66 (D): N 116.656 116.656 119.030 -2.374 RESID 66 (D): HA 3.899 3.899 4.508 -0.609 RESID 66 (D): CA 54.788 54.788 55.284 -0.496 RESID 66 (D): CB 39.420 39.420 40.220 -0.800 RESID 66 (D): H 9.397 9.397 7.789 1.608 RESID 67 (G): N 100.587 100.587 105.543 -4.956 RESID 67 (G): CA 48.011 48.011 45.299 2.712 RESID 67 (G): H 7.424 7.424 8.208 -0.784 RESID 68 (K): N 130.952 130.952 128.158 2.794 RESID 68 (K): HA 3.848 3.848 4.781 -0.933 RESID 68 (K): CA 54.979 54.979 54.989 -0.010 RESID 68 (K): CB 34.457 34.457 34.758 -0.301 RESID 68 (K): H 8.121 8.121 8.424 -0.303 RESID 69 (V): N 126.813 126.813 127.609 -0.796 RESID 69 (V): HA 4.112 4.112 3.789 0.323 RESID 69 (V): CA 63.283 63.283 64.433 -1.150 RESID 69 (V): CB 30.734 30.734 31.466 -0.732 RESID 69 (V): H 9.113 9.113 8.525 0.588 RESID 70 (V): N 122.594 122.594 123.471 -0.877 RESID 70 (V): HA 4.605 4.605 4.567 0.038 RESID 70 (V): CA 60.897 60.897 62.034 -1.137 RESID 70 (V): CB 32.643 32.643 33.610 -0.967 RESID 70 (V): H 8.968 8.968 8.614 0.354 RESID 71 (G): N 110.562 110.562 109.663 0.899 RESID 71 (G): CA 46.199 46.199 44.418 1.781 RESID 71 (G): H 7.638 7.638 8.118 -0.480 RESID 72 (I): N 123.063 123.063 122.358 0.705 RESID 72 (I): HA 4.459 4.459 4.280 0.179 RESID 72 (I): CA 61.374 61.374 60.701 0.673 RESID 72 (I): CB 42.381 42.381 39.794 2.587 RESID 72 (I): H 8.404 8.404 8.399 0.005 RESID 73 (S): N 123.531 123.531 122.897 0.634 RESID 73 (S): HA 4.723 4.723 4.793 -0.070 RESID 73 (S): CA 56.220 56.220 56.809 -0.588 RESID 73 (S): CB 65.450 65.450 64.430 1.020 RESID 73 (S): H 8.801 8.801 8.794 0.007 RESID 74 (E): N 116.656 116.656 117.369 -0.713 RESID 74 (E): HA 4.304 4.304 4.392 -0.088 RESID 74 (E): CA 55.730 55.730 56.752 -1.022 RESID 74 (E): CB 29.102 29.102 29.966 -0.865 RESID 74 (E): H 8.537 8.537 8.475 0.062 RESID 75 (G): N 102.989 102.989 105.828 -2.839 RESID 75 (G): CA 45.018 45.018 44.934 0.084 RESID 75 (G): H 8.124 8.124 7.788 0.336 RESID 76 (K): N 120.094 120.094 117.425 2.669 RESID 76 (K): HA 5.261 5.261 5.022 0.239 RESID 76 (K): CA 56.601 56.601 55.598 1.003 RESID 76 (K): CB 35.411 35.411 35.127 0.284 RESID 76 (K): H 7.546 7.546 7.563 -0.017 RESID 77 (I): N 121.344 121.344 121.654 -0.310 RESID 77 (I): HA 4.550 4.550 4.613 -0.063 RESID 77 (I): CA 59.847 59.847 60.315 -0.468 RESID 77 (I): CB 41.616 41.616 41.329 0.287 RESID 77 (I): H 8.776 8.776 8.621 0.155 RESID 78 (D): N 126.813 126.813 129.411 -2.598 RESID 78 (D): HA 5.201 5.201 5.288 -0.087 RESID 78 (D): CA 54.120 54.120 54.456 -0.336 RESID 78 (D): CB 42.952 42.952 41.546 1.406 RESID 78 (D): H 8.964 8.964 8.386 0.578 RESID 79 (V): N 124.156 124.156 118.026 6.130 RESID 79 (V): HA 5.179 5.179 5.026 0.153 RESID 79 (V): CA 59.274 59.274 59.819 -0.545 RESID 79 (V): CB 36.079 36.079 36.494 -0.415 RESID 79 (V): H 9.060 9.060 9.263 -0.203 RESID 80 (I): N 126.656 126.656 122.749 3.907 RESID 80 (I): HA 4.495 4.495 4.329 0.166 RESID 80 (I): CA 61.183 61.183 59.804 1.379 RESID 80 (I): CB 39.287 39.287 37.196 2.091 RESID 80 (I): H 8.812 8.812 8.898 -0.086 RESID 81 (E): N 126.656 126.656 128.117 -1.461 RESID 81 (E): HA 4.622 4.622 4.957 -0.335 RESID 81 (E): CA 55.074 55.074 54.923 0.151 RESID 81 (E): CB 32.643 32.643 32.429 0.214 RESID 81 (E): H 8.283 8.283 8.518 -0.235 RESID 82 (I): N 120.094 120.094 125.439 -5.345 RESID 82 (I): HA 5.033 5.033 4.664 0.369 RESID 82 (I): CA 60.228 60.228 61.235 -1.007 RESID 82 (I): CB 39.038 39.038 38.761 0.277 RESID 82 (I): H 8.252 8.252 8.645 -0.393 RESID 83 (V): N 120.094 120.094 121.004 -0.910 RESID 83 (V): HA 5.222 5.222 5.059 0.163 RESID 83 (V): CA 57.223 57.223 57.671 -0.448 RESID 83 (V): CB 33.593 33.593 34.478 -0.886 RESID 83 (V): H 9.201 9.201 8.982 0.219 RESID 84 (P): HA 4.375 4.375 3.851 0.524 RESID 84 (P): CA 62.042 62.042 62.686 -0.644 RESID 84 (P): CB 31.857 31.857 31.933 -0.076 RESID 85 (D): N 120.250 120.250 122.596 -2.346 RESID 85 (D): HA 4.505 4.505 4.506 -0.001 RESID 85 (D): CA 52.497 52.497 53.268 -0.771 RESID 85 (D): CB 41.234 41.234 41.397 -0.163 RESID 85 (D): H 8.083 8.083 8.455 -0.372 RESID 86 (G): N 109.156 109.156 106.281 2.875 RESID 86 (G): CA 45.052 45.052 45.337 -0.285 RESID 86 (G): H 8.160 8.160 8.469 -0.309 RESID 87 (E): N 120.719 120.719 120.021 0.698 RESID 87 (E): HA 4.441 4.441 4.510 -0.069 RESID 87 (E): CA 54.979 54.979 56.187 -1.208 RESID 87 (E): CB 30.162 30.162 31.012 -0.851 RESID 87 (E): H 8.663 8.663 8.411 0.252 RESID 88 (G): N 109.312 109.312 108.379 0.933 RESID 88 (G): CA 44.765 44.765 44.973 -0.208 RESID 88 (G): H 8.417 8.417 8.176 0.241 RESID 89 (N): N 119.625 119.625 118.228 1.397 RESID 89 (N): HA 4.997 4.997 4.812 0.185 RESID 89 (N): CA 50.970 50.970 52.015 -1.045 RESID 89 (N): CB 40.088 40.088 39.381 0.707 RESID 89 (N): H 8.331 8.331 7.913 0.418 RESID 90 (W): N 121.188 121.188 119.908 1.280 RESID 90 (W): HA 5.161 5.161 5.142 0.019 RESID 90 (W): CA 56.770 56.770 56.690 0.080 RESID 90 (W): CB 32.261 32.261 31.553 0.708 RESID 90 (W): H 8.538 8.538 8.575 -0.037 RESID 91 (L): N 121.031 121.031 116.876 4.155 RESID 91 (L): HA 4.815 4.815 4.864 -0.049 RESID 91 (L): CA 53.356 53.356 53.346 0.010 RESID 91 (L): CB 45.243 45.243 46.901 -1.658 RESID 91 (L): H 9.518 9.518 8.942 0.576 RESID 92 (E): N 119.156 119.156 119.971 -0.815 RESID 92 (E): HA 5.052 5.052 4.292 0.760 RESID 92 (E): CA 55.360 55.360 56.749 -1.389 RESID 92 (E): CB 31.402 31.402 30.655 0.747 RESID 92 (E): H 8.490 8.490 8.917 -0.427 RESID 93 (R): N 124.938 124.938 121.434 3.504 RESID 93 (R): HA 5.064 5.064 4.744 0.320 RESID 93 (R): CA 52.694 52.694 52.402 0.292 RESID 93 (R): CB 34.161 34.161 32.236 1.925 RESID 93 (R): H 9.283 9.283 8.402 0.881 RESID 94 (P): HA 5.243 5.243 4.772 0.471 RESID 94 (P): CA 62.253 62.253 62.964 -0.711 RESID 94 (P): CB 32.574 32.574 31.408 1.166 RESID 95 (R): N 120.416 120.416 125.116 -4.700 RESID 95 (R): HA 4.696 4.696 4.672 0.024 RESID 95 (R): CA 54.623 54.623 54.307 0.316 RESID 95 (R): CB 33.392 33.392 34.327 -0.935 RESID 95 (R): H 9.115 9.115 9.035 0.080 RESID 96 (S): N 115.719 115.719 117.457 -1.738 RESID 96 (S): HA 5.781 5.781 5.235 0.546 RESID 96 (S): CA 56.824 56.824 56.935 -0.111 RESID 96 (S): CB 65.906 65.906 64.299 1.607 RESID 96 (S): H 8.676 8.676 8.578 0.098 RESID 97 (L): N 126.188 126.188 127.418 -1.230 RESID 97 (L): HA 4.873 4.873 4.850 0.023 RESID 97 (L): CA 55.034 55.034 53.910 1.124 RESID 97 (L): CB 42.931 42.931 41.404 1.527 RESID 97 (L): H 9.030 9.030 9.044 -0.014 RESID 98 (T): N 113.687 113.687 114.662 -0.975 RESID 98 (T): HA 4.869 4.869 4.470 0.399 RESID 98 (T): CA 60.265 60.265 61.284 -1.019 RESID 98 (T): CB 70.650 70.650 70.183 0.467 RESID 98 (T): H 8.410 8.410 8.281 0.129 RESID 99 (L): N 126.344 126.344 124.822 1.522 RESID 99 (L): HA 4.085 4.085 4.105 -0.020 RESID 99 (L): CA 55.771 55.771 56.376 -0.605 RESID 99 (L): CB 43.053 43.053 42.110 0.943 RESID 99 (L): H 7.806 7.806 7.878 -0.072 RESID 100 (K): N 128.063 128.063 120.459 7.604 RESID 100 (K): HA 4.395 4.395 3.861 0.534 RESID 100 (K): CA 55.915 55.915 57.335 -1.420 RESID 100 (K): CB 33.060 33.060 29.467 3.593 RESID 100 (K): H 8.816 8.816 8.619 0.197 RESID 101 (E): N 123.531 123.531 118.737 4.794 RESID 101 (E): HA 3.989 3.989 4.205 -0.216 RESID 101 (E): CA 55.970 55.970 56.448 -0.478 RESID 101 (E): CB 30.589 30.589 31.372 -0.783 RESID 101 (E): H 8.323 8.323 7.647 0.676 RESID 102 (R): N 122.965 122.965 123.315 -0.350 RESID 102 (R): HA 4.367 4.367 4.715 -0.348 RESID 102 (R): CA 55.774 55.774 55.176 0.598 RESID 102 (R): CB 30.559 30.559 32.272 -1.713 RESID 102 (R): H 8.414 8.414 8.511 -0.097 RESID 103 (S): N 117.435 117.435 117.981 -0.546 RESID 103 (S): HA 4.431 4.431 4.704 -0.273 RESID 103 (S): CA 58.079 58.079 57.851 0.228 RESID 103 (S): CB 63.554 63.554 64.594 -1.040 RESID 103 (S): H 8.423 8.423 8.697 -0.274 RESID 104 (L): N 124.423 124.423 119.848 4.575 RESID 104 (L): HA 4.324 4.324 4.677 -0.353 RESID 104 (L): CA 55.124 55.124 54.402 0.722 RESID 104 (L): CB 41.989 41.989 42.529 -0.540 RESID 104 (L): H 8.369 8.369 8.056 0.313 RESID 105 (E): N 120.875 120.875 119.644 1.231 RESID 105 (E): HA 4.014 4.014 4.592 -0.578 RESID 105 (E): CA 57.945 57.945 55.724 2.221 RESID 105 (E): CB 29.846 29.846 30.971 -1.125 RESID 105 (E): H 8.249 8.249 8.451 -0.202 RESID 106 (H): N 120.719 120.719 121.659 -0.940 RESID 106 (H): CA 56.608 56.608 55.850 0.758 RESID 106 (H): CB 32.448 32.448 30.658 1.790 RESID 106 (H): H 8.274 8.274 8.625 -0.351 RESID 107 (H): HA 4.586 4.586 4.768 -0.182 RESID 107 (H): CA 55.804 55.804 55.973 -0.169 RESID 107 (H): CB 30.424 30.424 30.367 0.057 RESID 108 (H): N 125.843 125.843 117.891 7.952 RESID 108 (H): CA 57.105 57.105 55.298 1.807 RESID 108 (H): CB 30.424 30.424 32.569 -2.145 RESID 108 (H): H 7.941 7.941 8.173 -0.232 N HA C CA CB H RESID 3 (T): -1.234 0.045 ----- 0.639 0.221 0.465 RESID 4 (V): 0.882 0.166 ----- -0.299 -0.306 -0.136 RESID 5 (R): 1.186 0.060 ----- -0.756 1.780 -0.345 RESID 6 (Q): -1.129 ----- ----- 0.923 -1.790 0.386 RESID 7 (K): ----- -0.768 ----- -1.462 -2.251 ----- RESID 8 (G): ----- ----- ----- -0.475 ----- -0.068 RESID 9 (N): -2.789 0.154 ----- -0.380 0.662 -0.064 RESID 10 (K): -2.487 0.254 ----- -1.331 -0.238 0.070 RESID 11 (V): -4.008 -0.254 ----- 1.894 -1.462 0.219 RESID 12 (I): 4.319 -0.216 ----- -0.388 -0.319 0.024 RESID 13 (K): -3.625 -0.285 ----- -1.039 0.833 -0.795 RESID 14 (P): ----- -0.252 ----- -0.421 -0.386 ----- RESID 15 (D): 2.505 -0.162 ----- 0.952 -2.931 0.690 RESID 16 (E): 5.230 0.060 ----- -0.844 -0.427 0.353 RESID 17 (T): -1.101 0.200 ----- -1.559 0.425 0.451 RESID 18 (R): 4.232 -0.010 ----- -0.298 0.242 -0.219 RESID 19 (V): 9.044 -0.197 ----- -0.560 -0.627 0.243 RESID 20 (K): 2.572 -0.404 ----- 2.045 2.311 0.042 RESID 21 (Q): 1.253 0.178 ----- 0.677 -0.211 1.485 RESID 22 (F): 7.640 -0.054 ----- 1.097 -0.255 0.502 RESID 23 (L): -0.828 0.003 ----- -0.409 -0.599 0.829 RESID 24 (E): -1.480 0.524 ----- -2.424 0.317 -0.639 RESID 25 (G): -0.301 ----- ----- -0.756 ----- 0.175 RESID 26 (F): -2.329 -0.155 ----- -0.246 1.876 -1.315 RESID 27 (N): 0.060 0.088 ----- -1.605 -0.998 0.262 RESID 28 (I): 7.796 -0.251 ----- 2.223 0.348 1.399 RESID 29 (E): 0.724 0.194 ----- -0.658 -0.833 0.454 RESID 30 (T): -1.987 0.208 ----- -1.630 1.219 -0.261 RESID 31 (F): -0.929 0.422 ----- -0.564 -0.181 0.284 RESID 32 (E): -0.156 0.121 ----- -1.229 -0.275 0.225 RESID 33 (M): 0.701 0.264 ----- -0.888 -0.762 0.548 RESID 34 (V): -7.096 0.672 ----- -0.629 0.200 0.253 RESID 35 (G): 2.294 ----- ----- -0.195 ----- -0.268 RESID 36 (T): -2.763 0.496 ----- -1.711 0.914 0.048 RESID 37 (L): -3.537 -0.121 ----- 0.976 1.811 0.180 RESID 38 (S): 1.683 0.111 ----- -1.039 0.146 0.196 RESID 39 (N): -0.285 ----- ----- -1.654 -0.627 0.249 RESID 40 (A): ----- 0.063 ----- 0.058 0.011 ----- RESID 41 (Q): -2.387 0.067 ----- 0.043 -0.678 0.198 RESID 42 (G): 2.375 ----- ----- 0.022 ----- 0.163 RESID 43 (T): -0.953 -1.076 ----- 7.659 1.098 -0.033 RESID 44 (F): -1.781 0.417 ----- -0.514 -0.448 0.306 RESID 45 (A): -0.514 0.099 ----- -0.388 0.206 0.355 RESID 46 (L): -3.630 0.188 ----- -1.171 -0.137 -0.225 RESID 47 (V): -1.728 0.229 ----- -0.027 -1.564 0.062 RESID 48 (K): 5.144 0.133 ----- 1.001 -0.710 1.415 RESID 49 (G): 3.198 ----- ----- -0.688 ----- 0.680 RESID 50 (A): -0.210 -0.419 ----- -1.496 -0.756 0.314 RESID 51 (G): -0.363 ----- ----- 1.547 ----- 0.669 RESID 52 (G): -1.074 ----- ----- -1.081 ----- -0.690 RESID 53 (V): 0.380 -0.193 ----- 2.024 -0.050 0.210 RESID 54 (H): 4.405 -0.370 ----- 1.007 1.909 0.661 RESID 55 (R): -1.447 -0.238 ----- 0.288 -0.663 0.208 RESID 56 (V): 6.704 -0.341 ----- 0.454 -0.518 0.469 RESID 57 (R): 2.725 0.086 ----- -0.204 1.544 0.674 RESID 58 (V): 0.269 -0.212 ----- 0.846 0.924 -0.071 RESID 59 (G): 1.035 ----- ----- 0.104 ----- 0.390 RESID 60 (D): -2.047 0.322 ----- -0.708 0.238 -0.256 RESID 61 (Y): -0.464 0.290 ----- 0.059 0.590 -0.403 RESID 62 (L): 1.509 -0.506 ----- -0.717 0.960 0.569 RESID 63 (G): 0.000 ----- ----- -0.843 ----- -0.636 RESID 64 (R): -6.289 0.273 ----- -0.284 0.122 0.116 RESID 65 (N): 6.156 0.745 ----- 0.661 1.179 1.547 RESID 66 (D): -2.374 -0.609 ----- -0.496 -0.800 1.608 RESID 67 (G): -4.956 ----- ----- 2.712 ----- -0.784 RESID 68 (K): 2.794 -0.933 ----- -0.010 -0.301 -0.303 RESID 69 (V): -0.796 0.323 ----- -1.150 -0.732 0.588 RESID 70 (V): -0.877 0.038 ----- -1.137 -0.967 0.354 RESID 71 (G): 0.899 ----- ----- 1.781 ----- -0.480 RESID 72 (I): 0.705 0.179 ----- 0.673 2.587 0.005 RESID 73 (S): 0.634 -0.070 ----- -0.588 1.020 0.007 RESID 74 (E): -0.713 -0.088 ----- -1.022 -0.865 0.062 RESID 75 (G): -2.839 ----- ----- 0.084 ----- 0.336 RESID 76 (K): 2.669 0.239 ----- 1.003 0.284 -0.017 RESID 77 (I): -0.310 -0.063 ----- -0.468 0.287 0.155 RESID 78 (D): -2.598 -0.087 ----- -0.336 1.406 0.578 RESID 79 (V): 6.130 0.153 ----- -0.545 -0.415 -0.203 RESID 80 (I): 3.907 0.166 ----- 1.379 2.091 -0.086 RESID 81 (E): -1.461 -0.335 ----- 0.151 0.214 -0.235 RESID 82 (I): -5.345 0.369 ----- -1.007 0.277 -0.393 RESID 83 (V): -0.910 0.163 ----- -0.448 -0.886 0.219 RESID 84 (P): ----- 0.524 ----- -0.644 -0.076 ----- RESID 85 (D): -2.346 -0.001 ----- -0.771 -0.163 -0.372 RESID 86 (G): 2.875 ----- ----- -0.285 ----- -0.309 RESID 87 (E): 0.698 -0.069 ----- -1.208 -0.851 0.252 RESID 88 (G): 0.933 ----- ----- -0.208 ----- 0.241 RESID 89 (N): 1.397 0.185 ----- -1.045 0.707 0.418 RESID 90 (W): 1.280 0.019 ----- 0.080 0.708 -0.037 RESID 91 (L): 4.155 -0.049 ----- 0.010 -1.658 0.576 RESID 92 (E): -0.815 0.760 ----- -1.389 0.747 -0.427 RESID 93 (R): 3.504 0.320 ----- 0.292 1.925 0.881 RESID 94 (P): ----- 0.471 ----- -0.711 1.166 ----- RESID 95 (R): -4.700 0.024 ----- 0.316 -0.935 0.080 RESID 96 (S): -1.738 0.546 ----- -0.111 1.607 0.098 RESID 97 (L): -1.230 0.023 ----- 1.124 1.527 -0.014 RESID 98 (T): -0.975 0.399 ----- -1.019 0.467 0.129 RESID 99 (L): 1.522 -0.020 ----- -0.605 0.943 -0.072 RESID 100 (K): 7.604 0.534 ----- -1.420 3.593 0.197 RESID 101 (E): 4.794 -0.216 ----- -0.478 -0.783 0.676 RESID 102 (R): -0.350 -0.348 ----- 0.598 -1.713 -0.097 RESID 103 (S): -0.546 -0.273 ----- 0.228 -1.040 -0.274 RESID 104 (L): 4.575 -0.353 ----- 0.722 -0.540 0.313 RESID 105 (E): 1.231 -0.578 ----- 2.221 -1.125 -0.202 RESID 106 (H): -0.940 ----- ----- 0.758 1.790 -0.351 RESID 107 (H): ----- -0.182 ----- -0.169 0.057 ----- RESID 108 (H): 7.952 ----- ----- 1.807 -2.145 -0.232 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 99 Average Difference: -0.490 +/- 3.229 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 117 Average Difference: -0.035 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 107 Average Difference: 0.066 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 93 Average Difference: -0.095 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 100 Average Difference: -0.155 +/- 0.493 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.596 -0.221 RESID 2 (L): CA 55.350 55.350 54.826 0.524 RESID 2 (L): CB 42.048 42.048 42.573 -0.525 RESID 3 (T): N 114.937 114.937 115.381 -0.444 RESID 3 (T): HA 4.205 4.205 4.416 -0.211 RESID 3 (T): CA 62.493 62.493 62.354 0.139 RESID 3 (T): CB 69.391 69.391 69.422 -0.031 RESID 3 (T): H 8.316 8.316 8.101 0.215 RESID 4 (V): N 122.438 122.438 120.828 1.610 RESID 4 (V): HA 4.068 4.068 4.660 -0.592 RESID 4 (V): CA 62.493 62.493 60.458 2.035 RESID 4 (V): CB 32.358 32.358 34.586 -2.228 RESID 4 (V): H 7.953 7.953 8.140 -0.187 RESID 5 (R): N 124.781 124.781 120.679 4.102 RESID 5 (R): HA 4.350 4.350 4.563 -0.213 RESID 5 (R): CA 55.842 55.842 55.872 -0.030 RESID 5 (R): CB 30.643 30.643 30.867 -0.224 RESID 5 (R): H 8.319 8.319 8.641 -0.322 RESID 6 (Q): N 121.656 121.656 120.786 0.870 RESID 6 (Q): CA 55.842 55.842 55.268 0.574 RESID 6 (Q): CB 29.189 29.189 30.944 -1.754 RESID 6 (Q): H 8.373 8.373 7.994 0.379 RESID 7 (K): HA 3.809 3.809 4.514 -0.705 RESID 7 (K): CA 54.832 54.832 56.294 -1.462 RESID 7 (K): CB 30.063 30.063 32.356 -2.293 RESID 8 (G): CA 44.729 44.729 45.879 -1.150 RESID 8 (G): H 8.407 8.407 8.678 -0.271 RESID 9 (N): N 118.812 118.812 119.419 -0.607 RESID 9 (N): HA 4.716 4.716 4.471 0.245 RESID 9 (N): CA 52.883 52.883 54.409 -1.526 RESID 9 (N): CB 38.892 38.892 38.464 0.428 RESID 9 (N): H 8.337 8.337 8.437 -0.100 RESID 10 (K): N 122.131 122.131 119.800 2.331 RESID 10 (K): HA 4.332 4.332 4.412 -0.080 RESID 10 (K): CA 55.970 55.970 56.073 -0.103 RESID 10 (K): CB 32.574 32.574 33.308 -0.734 RESID 10 (K): H 8.253 8.253 8.153 0.100 RESID 11 (V): N 123.026 123.026 117.070 5.956 RESID 11 (V): HA 4.136 4.136 4.429 -0.293 RESID 11 (V): CA 62.005 62.005 60.990 1.014 RESID 11 (V): CB 32.822 32.822 32.279 0.543 RESID 11 (V): H 8.428 8.428 8.251 0.177 RESID 12 (I): N 127.174 127.174 123.155 4.019 RESID 12 (I): HA 4.104 4.104 4.676 -0.572 RESID 12 (I): CA 60.002 60.002 60.337 -0.336 RESID 12 (I): CB 37.733 37.733 39.841 -2.108 RESID 12 (I): H 8.345 8.345 7.953 0.392 RESID 13 (K): N 122.906 122.906 119.902 3.004 RESID 13 (K): HA 3.817 3.817 4.302 -0.485 RESID 13 (K): CA 53.957 53.957 56.426 -2.469 RESID 13 (K): CB 32.517 32.517 32.292 0.225 RESID 13 (K): H 7.662 7.662 8.552 -0.890 RESID 14 (P): HA 3.925 3.925 4.316 -0.391 RESID 14 (P): CA 62.537 62.537 62.666 -0.129 RESID 14 (P): CB 31.593 31.593 31.748 -0.155 RESID 15 (D): N 121.969 121.969 123.954 -1.985 RESID 15 (D): HA 4.523 4.523 4.388 0.135 RESID 15 (D): CA 52.974 52.974 55.807 -2.833 RESID 15 (D): CB 40.470 40.470 41.064 -0.594 RESID 15 (D): H 8.607 8.607 8.537 0.070 RESID 16 (E): N 126.813 126.813 113.896 12.917 RESID 16 (E): HA 4.192 4.192 3.880 0.312 RESID 16 (E): CA 57.651 57.651 57.225 0.426 RESID 16 (E): CB 29.207 29.207 29.088 0.119 RESID 16 (E): H 9.032 9.032 8.613 0.419 RESID 17 (T): N 110.875 110.875 107.018 3.857 RESID 17 (T): HA 4.313 4.313 4.329 -0.016 RESID 17 (T): CA 61.660 61.660 62.155 -0.495 RESID 17 (T): CB 69.392 69.392 69.359 0.033 RESID 17 (T): H 8.453 8.453 7.856 0.597 RESID 18 (R): N 124.313 124.313 121.366 2.947 RESID 18 (R): HA 4.107 4.107 4.242 -0.135 RESID 18 (R): CA 55.933 55.933 55.944 -0.011 RESID 18 (R): CB 31.021 31.021 30.405 0.616 RESID 18 (R): H 6.969 6.969 7.629 -0.660 RESID 19 (V): N 127.750 127.750 120.326 7.424 RESID 19 (V): HA 3.793 3.793 3.839 -0.046 RESID 19 (V): CA 62.530 62.530 63.428 -0.898 RESID 19 (V): CB 31.021 31.021 32.575 -1.554 RESID 19 (V): H 8.494 8.494 8.237 0.257 RESID 20 (K): N 129.005 129.005 126.078 2.927 RESID 20 (K): HA 4.082 4.082 4.568 -0.486 RESID 20 (K): CA 56.797 56.797 55.016 1.781 RESID 20 (K): CB 33.025 33.025 32.575 0.451 RESID 20 (K): H 8.406 8.406 8.237 0.169 RESID 21 (Q): N 122.125 122.125 122.887 -0.762 RESID 21 (Q): HA 4.431 4.431 4.171 0.260 RESID 21 (Q): CA 56.697 56.697 56.907 -0.211 RESID 21 (Q): CB 29.207 29.207 29.486 -0.279 RESID 21 (Q): H 9.783 9.783 8.299 1.484 RESID 22 (F): N 126.785 126.785 121.768 5.017 RESID 22 (F): HA 4.292 4.292 4.372 -0.080 RESID 22 (F): CA 61.906 61.906 60.677 1.229 RESID 22 (F): CB 39.105 39.105 39.265 -0.160 RESID 22 (F): H 9.214 9.214 8.707 0.507 RESID 23 (L): N 115.846 115.846 118.430 -2.584 RESID 23 (L): HA 4.120 4.120 4.160 -0.041 RESID 23 (L): CA 56.358 56.358 57.010 -0.652 RESID 23 (L): CB 40.097 40.097 40.512 -0.415 RESID 23 (L): H 9.173 9.173 8.331 0.842 RESID 24 (E): N 117.032 117.032 118.941 -1.909 RESID 24 (E): HA 4.811 4.811 4.301 0.509 RESID 24 (E): CA 56.655 56.655 58.651 -1.996 RESID 24 (E): CB 29.298 29.298 29.104 0.194 RESID 24 (E): H 7.789 7.789 8.470 -0.681 RESID 25 (G): N 105.050 105.050 105.844 -0.794 RESID 25 (G): CA 44.407 44.407 44.984 -0.577 RESID 25 (G): H 7.640 7.640 7.584 0.056 RESID 26 (F): N 115.467 115.467 118.350 -2.883 RESID 26 (F): HA 4.504 4.504 4.614 -0.110 RESID 26 (F): CA 55.527 55.527 56.460 -0.933 RESID 26 (F): CB 43.117 43.117 40.032 3.085 RESID 26 (F): H 6.508 6.508 7.594 -1.086 RESID 27 (N): N 118.006 118.006 117.105 0.901 RESID 27 (N): HA 4.488 4.488 4.538 -0.050 RESID 27 (N): CA 53.029 53.029 53.654 -0.625 RESID 27 (N): CB 37.718 37.718 38.735 -1.017 RESID 27 (N): H 8.788 8.788 8.513 0.275 RESID 28 (I): N 129.126 129.126 120.537 8.589 RESID 28 (I): HA 3.688 3.688 4.076 -0.388 RESID 28 (I): CA 63.907 63.907 62.513 1.394 RESID 28 (I): CB 39.043 39.043 38.502 0.541 RESID 28 (I): H 9.557 9.557 8.775 0.782 RESID 29 (E): N 120.068 120.068 117.285 2.783 RESID 29 (E): HA 4.229 4.229 4.113 0.116 RESID 29 (E): CA 58.347 58.347 58.411 -0.064 RESID 29 (E): CB 28.129 28.129 28.180 -0.052 RESID 29 (E): H 9.064 9.064 8.156 0.908 RESID 30 (T): N 109.404 109.404 113.528 -4.124 RESID 30 (T): HA 4.303 4.303 4.095 0.208 RESID 30 (T): CA 62.079 62.079 63.188 -1.109 RESID 30 (T): CB 69.583 69.583 68.538 1.045 RESID 30 (T): H 7.789 7.789 7.828 -0.039 RESID 31 (F): N 120.250 120.250 117.766 2.484 RESID 31 (F): HA 5.426 5.426 4.911 0.515 RESID 31 (F): CA 55.456 55.456 55.846 -0.390 RESID 31 (F): CB 39.993 39.993 40.063 -0.070 RESID 31 (F): H 7.236 7.236 6.908 0.328 RESID 32 (E): N 118.531 118.531 119.920 -1.389 RESID 32 (E): HA 4.787 4.787 4.674 0.113 RESID 32 (E): CA 53.929 53.929 55.259 -1.330 RESID 32 (E): CB 33.693 33.693 33.898 -0.205 RESID 32 (E): H 8.644 8.644 8.437 0.207 RESID 33 (M): N 127.438 127.438 127.078 0.360 RESID 33 (M): HA 4.643 4.643 4.455 0.188 RESID 33 (M): CA 56.411 56.411 57.098 -0.687 RESID 33 (M): CB 32.050 32.050 32.807 -0.757 RESID 33 (M): H 9.679 9.679 9.172 0.507 RESID 34 (V): N 119.176 119.176 122.746 -3.570 RESID 34 (V): HA 4.774 4.774 4.472 0.302 RESID 34 (V): CA 60.996 60.996 61.642 -0.646 RESID 34 (V): CB 32.849 32.849 32.843 0.006 RESID 34 (V): H 8.897 8.897 8.859 0.038 RESID 35 (G): N 108.249 108.249 107.767 0.482 RESID 35 (G): CA 45.184 45.184 45.065 0.119 RESID 35 (G): H 7.589 7.589 7.965 -0.376 RESID 36 (T): N 110.562 110.562 113.365 -2.803 RESID 36 (T): HA 5.088 5.088 4.586 0.502 RESID 36 (T): CA 60.060 60.060 61.450 -1.390 RESID 36 (T): CB 72.335 72.335 71.527 0.808 RESID 36 (T): H 8.300 8.300 8.254 0.046 RESID 37 (L): N 122.334 122.334 126.843 -4.509 RESID 37 (L): HA 4.705 4.705 4.892 -0.187 RESID 37 (L): CA 54.521 54.521 53.214 1.307 RESID 37 (L): CB 46.315 46.315 45.116 1.199 RESID 37 (L): H 8.886 8.886 8.830 0.056 RESID 38 (S): N 119.156 119.156 119.098 0.058 RESID 38 (S): HA 5.489 5.489 5.439 0.050 RESID 38 (S): CA 56.819 56.819 57.184 -0.365 RESID 38 (S): CB 64.655 64.655 65.260 -0.605 RESID 38 (S): H 8.694 8.694 8.576 0.118 RESID 39 (N): N 124.156 124.156 123.458 0.698 RESID 39 (N): CA 51.804 51.804 52.448 -0.644 RESID 39 (N): CB 38.863 38.863 38.746 0.117 RESID 39 (N): H 9.068 9.068 8.938 0.130 RESID 40 (A): HA 4.167 4.167 4.101 0.066 RESID 40 (A): CA 54.726 54.726 54.687 0.039 RESID 40 (A): CB 18.211 18.211 18.275 -0.064 RESID 41 (Q): N 114.937 114.937 116.419 -1.482 RESID 41 (Q): HA 4.350 4.350 4.241 0.109 RESID 41 (Q): CA 56.695 56.695 56.849 -0.154 RESID 41 (Q): CB 28.988 28.988 29.308 -0.320 RESID 41 (Q): H 8.399 8.399 8.552 -0.153 RESID 42 (G): N 108.502 108.502 104.071 4.431 RESID 42 (G): CA 44.571 44.571 44.708 -0.137 RESID 42 (G): H 7.892 7.892 7.956 -0.064 RESID 43 (T): N 116.344 116.344 115.371 0.973 RESID 43 (T): HA 3.749 3.749 4.966 -1.217 RESID 43 (T): CA 69.834 69.834 61.111 8.723 RESID 43 (T): CB 70.316 70.316 69.258 1.058 RESID 43 (T): H 7.762 7.762 7.731 0.031 RESID 44 (F): N 123.688 123.688 124.400 -0.712 RESID 44 (F): HA 5.106 5.106 4.708 0.398 RESID 44 (F): CA 55.547 55.547 56.080 -0.533 RESID 44 (F): CB 41.905 41.905 42.612 -0.707 RESID 44 (F): H 9.283 9.283 9.218 0.065 RESID 45 (A): N 122.438 122.438 123.611 -1.173 RESID 45 (A): HA 4.951 4.951 4.870 0.081 RESID 45 (A): CA 50.110 50.110 50.393 -0.283 RESID 45 (A): CB 21.637 21.637 21.025 0.612 RESID 45 (A): H 9.579 9.579 9.133 0.446 RESID 46 (L): N 121.500 121.500 126.189 -4.689 RESID 46 (L): HA 5.143 5.143 4.859 0.284 RESID 46 (L): CA 52.982 52.982 54.562 -1.580 RESID 46 (L): CB 42.418 42.418 41.857 0.561 RESID 46 (L): H 8.472 8.472 8.626 -0.154 RESID 47 (V): N 122.125 122.125 124.520 -2.395 RESID 47 (V): HA 4.915 4.915 4.745 0.170 RESID 47 (V): CA 59.423 59.423 59.684 -0.262 RESID 47 (V): CB 34.828 34.828 36.396 -1.568 RESID 47 (V): H 9.175 9.175 9.220 -0.045 RESID 48 (K): N 129.000 129.000 124.917 4.083 RESID 48 (K): HA 5.198 5.198 5.010 0.188 RESID 48 (K): CA 54.726 54.726 54.765 -0.039 RESID 48 (K): CB 35.033 35.033 35.418 -0.385 RESID 48 (K): H 9.675 9.675 8.071 1.604 RESID 49 (G): N 113.844 113.844 111.138 2.706 RESID 49 (G): CA 44.876 44.876 45.608 -0.732 RESID 49 (G): H 8.792 8.792 8.627 0.165 RESID 50 (A): N 123.844 123.844 121.593 2.251 RESID 50 (A): HA 3.452 3.452 3.129 0.323 RESID 50 (A): CA 52.982 52.982 52.636 0.346 RESID 50 (A): CB 16.950 16.950 16.958 -0.008 RESID 50 (A): H 8.963 8.963 8.582 0.381 RESID 51 (G): N 105.406 105.406 103.190 2.216 RESID 51 (G): CA 45.544 45.544 45.101 0.443 RESID 51 (G): H 8.582 8.582 8.116 0.466 RESID 52 (G): N 108.644 108.644 106.987 1.657 RESID 52 (G): CA 45.149 45.149 44.916 0.233 RESID 52 (G): H 7.692 7.692 7.879 -0.187 RESID 53 (V): N 121.656 121.656 115.710 5.946 RESID 53 (V): HA 4.587 4.587 4.674 -0.087 RESID 53 (V): CA 61.745 61.745 59.666 2.079 RESID 53 (V): CB 32.967 32.967 35.122 -2.155 RESID 53 (V): H 7.928 7.928 8.212 -0.284 RESID 54 (H): N 128.219 128.219 121.562 6.657 RESID 54 (H): HA 4.623 4.623 4.967 -0.344 RESID 54 (H): CA 54.866 54.866 54.799 0.067 RESID 54 (H): CB 34.303 34.303 33.748 0.555 RESID 54 (H): H 9.188 9.188 9.191 -0.003 RESID 55 (R): N 122.125 122.125 120.877 1.248 RESID 55 (R): HA 5.027 5.027 5.480 -0.453 RESID 55 (R): CA 55.284 55.284 54.714 0.570 RESID 55 (R): CB 30.757 30.757 33.711 -2.954 RESID 55 (R): H 8.816 8.816 8.599 0.217 RESID 56 (V): N 124.229 124.229 117.195 7.034 RESID 56 (V): HA 4.708 4.708 4.903 -0.195 RESID 56 (V): CA 60.682 60.682 59.999 0.683 RESID 56 (V): CB 35.467 35.467 35.673 -0.206 RESID 56 (V): H 9.444 9.444 9.089 0.355 RESID 57 (R): N 124.554 124.554 123.559 0.995 RESID 57 (R): HA 4.823 4.823 4.670 0.153 RESID 57 (R): CA 53.324 53.324 54.031 -0.707 RESID 57 (R): CB 33.985 33.985 31.924 2.061 RESID 57 (R): H 9.124 9.124 8.571 0.553 RESID 58 (V): N 120.250 120.250 120.232 0.018 RESID 58 (V): HA 3.355 3.355 3.611 -0.256 RESID 58 (V): CA 65.446 65.446 64.965 0.481 RESID 58 (V): CB 30.932 30.932 30.596 0.336 RESID 58 (V): H 8.327 8.327 8.065 0.262 RESID 59 (G): N 117.437 117.437 115.956 1.481 RESID 59 (G): CA 44.575 44.575 44.481 0.094 RESID 59 (G): H 9.097 9.097 8.700 0.397 RESID 60 (D): N 121.031 121.031 122.820 -1.789 RESID 60 (D): HA 4.951 4.951 4.427 0.524 RESID 60 (D): CA 54.342 54.342 56.250 -1.908 RESID 60 (D): CB 41.758 41.758 41.493 0.265 RESID 60 (D): H 7.800 7.800 7.904 -0.103 RESID 61 (Y): N 115.406 115.406 116.258 -0.852 RESID 61 (Y): HA 5.590 5.590 5.351 0.239 RESID 61 (Y): CA 56.792 56.792 56.869 -0.077 RESID 61 (Y): CB 42.570 42.570 42.104 0.466 RESID 61 (Y): H 7.834 7.834 8.484 -0.650 RESID 62 (L): N 117.750 117.750 116.659 1.091 RESID 62 (L): HA 4.301 4.301 4.823 -0.522 RESID 62 (L): CA 53.997 53.997 54.546 -0.549 RESID 62 (L): CB 46.770 46.770 45.608 1.162 RESID 62 (L): H 9.362 9.362 8.767 0.595 RESID 63 (G): N 107.303 107.303 107.717 -0.414 RESID 63 (G): CA 44.288 44.288 44.953 -0.665 RESID 63 (G): H 7.945 7.945 7.858 0.087 RESID 64 (R): N 113.687 113.687 122.213 -8.526 RESID 64 (R): HA 4.441 4.441 4.240 0.201 RESID 64 (R): CA 57.269 57.269 58.323 -1.054 RESID 64 (R): CB 30.746 30.746 30.454 0.292 RESID 64 (R): H 8.424 8.424 8.533 -0.109 RESID 65 (N): N 121.626 121.626 115.555 6.071 RESID 65 (N): HA 5.499 5.499 4.766 0.733 RESID 65 (N): CA 53.356 53.356 52.773 0.583 RESID 65 (N): CB 39.516 39.516 38.299 1.217 RESID 65 (N): H 9.529 9.529 8.037 1.492 RESID 66 (D): N 116.656 116.656 117.699 -1.043 RESID 66 (D): HA 3.899 3.899 4.336 -0.437 RESID 66 (D): CA 54.788 54.788 55.474 -0.686 RESID 66 (D): CB 39.420 39.420 38.757 0.663 RESID 66 (D): H 9.397 9.397 8.324 1.073 RESID 67 (G): N 100.587 100.587 105.303 -4.716 RESID 67 (G): CA 48.011 48.011 45.194 2.817 RESID 67 (G): H 7.424 7.424 8.124 -0.700 RESID 68 (K): N 130.952 130.952 128.551 2.401 RESID 68 (K): HA 3.848 3.848 4.808 -0.960 RESID 68 (K): CA 54.979 54.979 54.846 0.133 RESID 68 (K): CB 34.457 34.457 34.685 -0.228 RESID 68 (K): H 8.121 8.121 8.886 -0.765 RESID 69 (V): N 126.813 126.813 127.412 -0.599 RESID 69 (V): HA 4.112 4.112 3.762 0.350 RESID 69 (V): CA 63.283 63.283 64.383 -1.100 RESID 69 (V): CB 30.734 30.734 31.293 -0.559 RESID 69 (V): H 9.113 9.113 8.473 0.640 RESID 70 (V): N 122.594 122.594 123.203 -0.609 RESID 70 (V): HA 4.605 4.605 4.535 0.070 RESID 70 (V): CA 60.897 60.897 61.421 -0.524 RESID 70 (V): CB 32.643 32.643 33.605 -0.962 RESID 70 (V): H 8.968 8.968 8.598 0.370 RESID 71 (G): N 110.562 110.562 109.593 0.969 RESID 71 (G): CA 46.199 46.199 44.296 1.903 RESID 71 (G): H 7.638 7.638 8.080 -0.442 RESID 72 (I): N 123.063 123.063 122.431 0.632 RESID 72 (I): HA 4.459 4.459 4.325 0.134 RESID 72 (I): CA 61.374 61.374 60.620 0.754 RESID 72 (I): CB 42.381 42.381 39.518 2.863 RESID 72 (I): H 8.404 8.404 8.411 -0.007 RESID 73 (S): N 123.531 123.531 123.704 -0.173 RESID 73 (S): HA 4.723 4.723 4.851 -0.128 RESID 73 (S): CA 56.220 56.220 56.884 -0.664 RESID 73 (S): CB 65.450 65.450 64.234 1.216 RESID 73 (S): H 8.801 8.801 8.846 -0.045 RESID 74 (E): N 116.656 116.656 117.754 -1.098 RESID 74 (E): HA 4.304 4.304 4.384 -0.080 RESID 74 (E): CA 55.730 55.730 57.539 -1.809 RESID 74 (E): CB 29.102 29.102 29.790 -0.688 RESID 74 (E): H 8.537 8.537 8.584 -0.047 RESID 75 (G): N 102.989 102.989 106.210 -3.221 RESID 75 (G): CA 45.018 45.018 45.045 -0.027 RESID 75 (G): H 8.124 8.124 8.140 -0.016 RESID 76 (K): N 120.094 120.094 117.767 2.327 RESID 76 (K): HA 5.261 5.261 5.101 0.160 RESID 76 (K): CA 56.601 56.601 55.475 1.125 RESID 76 (K): CB 35.411 35.411 34.823 0.588 RESID 76 (K): H 7.546 7.546 7.579 -0.033 RESID 77 (I): N 121.344 121.344 120.744 0.600 RESID 77 (I): HA 4.550 4.550 4.604 -0.054 RESID 77 (I): CA 59.847 59.847 58.781 1.066 RESID 77 (I): CB 41.616 41.616 40.471 1.145 RESID 77 (I): H 8.776 8.776 8.652 0.124 RESID 78 (D): N 126.813 126.813 128.723 -1.910 RESID 78 (D): HA 5.201 5.201 5.413 -0.212 RESID 78 (D): CA 54.120 54.120 54.040 0.080 RESID 78 (D): CB 42.952 42.952 41.937 1.015 RESID 78 (D): H 8.964 8.964 8.433 0.531 RESID 79 (V): N 124.156 124.156 117.623 6.533 RESID 79 (V): HA 5.179 5.179 5.032 0.147 RESID 79 (V): CA 59.274 59.274 59.915 -0.641 RESID 79 (V): CB 36.079 36.079 36.526 -0.447 RESID 79 (V): H 9.060 9.060 8.955 0.105 RESID 80 (I): N 126.656 126.656 122.591 4.065 RESID 80 (I): HA 4.495 4.495 4.643 -0.148 RESID 80 (I): CA 61.183 61.183 59.266 1.917 RESID 80 (I): CB 39.287 39.287 37.835 1.452 RESID 80 (I): H 8.812 8.812 8.961 -0.149 RESID 81 (E): N 126.656 126.656 128.046 -1.390 RESID 81 (E): HA 4.622 4.622 4.904 -0.282 RESID 81 (E): CA 55.074 55.074 54.786 0.288 RESID 81 (E): CB 32.643 32.643 32.880 -0.237 RESID 81 (E): H 8.283 8.283 8.692 -0.409 RESID 82 (I): N 120.094 120.094 121.650 -1.556 RESID 82 (I): HA 5.033 5.033 4.767 0.266 RESID 82 (I): CA 60.228 60.228 59.057 1.171 RESID 82 (I): CB 39.038 39.038 37.845 1.193 RESID 82 (I): H 8.252 8.252 8.659 -0.407 RESID 83 (V): N 120.094 120.094 126.762 -6.668 RESID 83 (V): HA 5.222 5.222 4.829 0.393 RESID 83 (V): CA 57.223 57.223 58.193 -0.970 RESID 83 (V): CB 33.593 33.593 36.588 -2.995 RESID 83 (V): H 9.201 9.201 8.978 0.223 RESID 84 (P): HA 4.375 4.375 4.181 0.194 RESID 84 (P): CA 62.042 62.042 62.519 -0.477 RESID 84 (P): CB 31.857 31.857 32.073 -0.216 RESID 85 (D): N 120.250 120.250 121.639 -1.389 RESID 85 (D): HA 4.505 4.505 4.508 -0.003 RESID 85 (D): CA 52.497 52.497 54.631 -2.134 RESID 85 (D): CB 41.234 41.234 41.898 -0.664 RESID 85 (D): H 8.083 8.083 8.433 -0.350 RESID 86 (G): N 109.156 109.156 106.233 2.923 RESID 86 (G): CA 45.052 45.052 45.363 -0.311 RESID 86 (G): H 8.160 8.160 8.288 -0.128 RESID 87 (E): N 120.719 120.719 121.058 -0.339 RESID 87 (E): HA 4.441 4.441 4.526 -0.085 RESID 87 (E): CA 54.979 54.979 56.082 -1.103 RESID 87 (E): CB 30.162 30.162 30.918 -0.756 RESID 87 (E): H 8.663 8.663 8.545 0.118 RESID 88 (G): N 109.312 109.312 107.745 1.567 RESID 88 (G): CA 44.765 44.765 44.788 -0.023 RESID 88 (G): H 8.417 8.417 8.207 0.210 RESID 89 (N): N 119.625 119.625 118.771 0.854 RESID 89 (N): HA 4.997 4.997 4.752 0.245 RESID 89 (N): CA 50.970 50.970 52.420 -1.450 RESID 89 (N): CB 40.088 40.088 38.907 1.181 RESID 89 (N): H 8.331 8.331 8.031 0.300 RESID 90 (W): N 121.188 121.188 121.646 -0.458 RESID 90 (W): HA 5.161 5.161 5.042 0.119 RESID 90 (W): CA 56.770 56.770 56.656 0.114 RESID 90 (W): CB 32.261 32.261 31.465 0.796 RESID 90 (W): H 8.538 8.538 8.408 0.130 RESID 91 (L): N 121.031 121.031 120.653 0.378 RESID 91 (L): HA 4.815 4.815 4.846 -0.031 RESID 91 (L): CA 53.356 53.356 53.051 0.305 RESID 91 (L): CB 45.243 45.243 46.597 -1.354 RESID 91 (L): H 9.518 9.518 8.891 0.627 RESID 92 (E): N 119.156 119.156 121.263 -2.107 RESID 92 (E): HA 5.052 5.052 4.653 0.399 RESID 92 (E): CA 55.360 55.360 57.258 -1.898 RESID 92 (E): CB 31.402 31.402 30.245 1.157 RESID 92 (E): H 8.490 8.490 8.620 -0.130 RESID 93 (R): N 124.938 124.938 123.986 0.952 RESID 93 (R): HA 5.064 5.064 4.832 0.232 RESID 93 (R): CA 52.694 52.694 52.450 0.244 RESID 93 (R): CB 34.161 34.161 31.353 2.808 RESID 93 (R): H 9.283 9.283 8.698 0.585 RESID 94 (P): HA 5.243 5.243 4.823 0.420 RESID 94 (P): CA 62.253 62.253 62.953 -0.700 RESID 94 (P): CB 32.574 32.574 31.631 0.943 RESID 95 (R): N 120.416 120.416 125.703 -5.287 RESID 95 (R): HA 4.696 4.696 4.745 -0.049 RESID 95 (R): CA 54.623 54.623 54.185 0.438 RESID 95 (R): CB 33.392 33.392 33.746 -0.354 RESID 95 (R): H 9.115 9.115 8.963 0.152 RESID 96 (S): N 115.719 115.719 114.914 0.805 RESID 96 (S): HA 5.781 5.781 5.404 0.377 RESID 96 (S): CA 56.824 56.824 57.229 -0.405 RESID 96 (S): CB 65.906 65.906 65.442 0.464 RESID 96 (S): H 8.676 8.676 8.426 0.250 RESID 97 (L): N 126.188 126.188 127.383 -1.195 RESID 97 (L): HA 4.873 4.873 4.692 0.181 RESID 97 (L): CA 55.034 55.034 53.946 1.088 RESID 97 (L): CB 42.931 42.931 41.344 1.587 RESID 97 (L): H 9.030 9.030 9.105 -0.075 RESID 98 (T): N 113.687 113.687 115.592 -1.905 RESID 98 (T): HA 4.869 4.869 4.418 0.451 RESID 98 (T): CA 60.265 60.265 60.673 -0.408 RESID 98 (T): CB 70.650 70.650 69.847 0.802 RESID 98 (T): H 8.410 8.410 8.233 0.177 RESID 99 (L): N 126.344 126.344 124.969 1.375 RESID 99 (L): HA 4.085 4.085 4.288 -0.203 RESID 99 (L): CA 55.771 55.771 56.209 -0.438 RESID 99 (L): CB 43.053 43.053 41.951 1.102 RESID 99 (L): H 7.806 7.806 8.265 -0.459 RESID 100 (K): N 128.063 128.063 127.466 0.597 RESID 100 (K): HA 4.395 4.395 4.561 -0.166 RESID 100 (K): CA 55.915 55.915 55.898 0.017 RESID 100 (K): CB 33.060 33.060 35.396 -2.336 RESID 100 (K): H 8.816 8.816 8.775 0.041 RESID 101 (E): N 123.531 123.531 124.013 -0.482 RESID 101 (E): HA 3.989 3.989 4.499 -0.510 RESID 101 (E): CA 55.970 55.970 56.042 -0.072 RESID 101 (E): CB 30.589 30.589 30.225 0.364 RESID 101 (E): H 8.323 8.323 8.714 -0.391 RESID 102 (R): N 122.965 122.965 121.969 0.996 RESID 102 (R): HA 4.367 4.367 4.682 -0.315 RESID 102 (R): CA 55.774 55.774 54.954 0.820 RESID 102 (R): CB 30.559 30.559 31.959 -1.400 RESID 102 (R): H 8.414 8.414 8.212 0.202 RESID 103 (S): N 117.435 117.435 119.703 -2.268 RESID 103 (S): HA 4.431 4.431 4.491 -0.060 RESID 103 (S): CA 58.079 58.079 58.167 -0.088 RESID 103 (S): CB 63.554 63.554 64.037 -0.483 RESID 103 (S): H 8.423 8.423 8.930 -0.507 RESID 104 (L): N 124.423 124.423 121.891 2.532 RESID 104 (L): HA 4.324 4.324 4.529 -0.205 RESID 104 (L): CA 55.124 55.124 54.888 0.236 RESID 104 (L): CB 41.989 41.989 40.972 1.016 RESID 104 (L): H 8.369 8.369 8.722 -0.353 RESID 105 (E): N 120.875 120.875 118.315 2.560 RESID 105 (E): HA 4.014 4.014 4.046 -0.032 RESID 105 (E): CA 57.945 57.945 56.059 1.886 RESID 105 (E): CB 29.846 29.846 28.966 0.880 RESID 105 (E): H 8.249 8.249 8.190 0.059 RESID 106 (H): N 120.719 120.719 116.643 4.076 RESID 106 (H): CA 56.608 56.608 56.892 -0.284 RESID 106 (H): CB 32.448 32.448 29.786 2.662 RESID 106 (H): H 8.274 8.274 7.944 0.330 RESID 107 (H): HA 4.586 4.586 4.664 -0.078 RESID 107 (H): CA 55.804 55.804 54.543 1.261 RESID 107 (H): CB 30.424 30.424 30.943 -0.519 RESID 108 (H): N 125.843 125.843 117.573 8.270 RESID 108 (H): CA 57.105 57.105 55.371 1.734 RESID 108 (H): CB 30.424 30.424 32.374 -1.950 RESID 108 (H): H 7.941 7.941 8.612 -0.671 N HA C CA CB H RESID 3 (T): -0.444 -0.211 ----- 0.139 -0.031 0.215 RESID 4 (V): 1.610 -0.592 ----- 2.035 -2.228 -0.187 RESID 5 (R): 4.102 -0.213 ----- -0.030 -0.224 -0.322 RESID 6 (Q): 0.870 ----- ----- 0.574 -1.754 0.379 RESID 7 (K): ----- -0.705 ----- -1.462 -2.293 ----- RESID 8 (G): ----- ----- ----- -1.150 ----- -0.271 RESID 9 (N): -0.607 0.245 ----- -1.526 0.428 -0.100 RESID 10 (K): 2.331 -0.080 ----- -0.103 -0.734 0.100 RESID 11 (V): 5.956 -0.293 ----- 1.014 0.543 0.177 RESID 12 (I): 4.019 -0.572 ----- -0.336 -2.108 0.392 RESID 13 (K): 3.004 -0.485 ----- -2.469 0.225 -0.890 RESID 14 (P): ----- -0.391 ----- -0.129 -0.155 ----- RESID 15 (D): -1.985 0.135 ----- -2.833 -0.594 0.070 RESID 16 (E): 12.917 0.312 ----- 0.426 0.119 0.419 RESID 17 (T): 3.857 -0.016 ----- -0.495 0.033 0.597 RESID 18 (R): 2.947 -0.135 ----- -0.011 0.616 -0.660 RESID 19 (V): 7.424 -0.046 ----- -0.898 -1.554 0.257 RESID 20 (K): 2.927 -0.486 ----- 1.781 0.451 0.169 RESID 21 (Q): -0.762 0.260 ----- -0.211 -0.279 1.484 RESID 22 (F): 5.017 -0.080 ----- 1.229 -0.160 0.507 RESID 23 (L): -2.584 -0.041 ----- -0.652 -0.415 0.842 RESID 24 (E): -1.909 0.509 ----- -1.996 0.194 -0.681 RESID 25 (G): -0.794 ----- ----- -0.577 ----- 0.056 RESID 26 (F): -2.883 -0.110 ----- -0.933 3.085 -1.086 RESID 27 (N): 0.901 -0.050 ----- -0.625 -1.017 0.275 RESID 28 (I): 8.589 -0.388 ----- 1.394 0.541 0.782 RESID 29 (E): 2.783 0.116 ----- -0.064 -0.052 0.908 RESID 30 (T): -4.124 0.208 ----- -1.109 1.045 -0.039 RESID 31 (F): 2.484 0.515 ----- -0.390 -0.070 0.328 RESID 32 (E): -1.389 0.113 ----- -1.330 -0.205 0.207 RESID 33 (M): 0.360 0.188 ----- -0.687 -0.757 0.507 RESID 34 (V): -3.570 0.302 ----- -0.646 0.006 0.038 RESID 35 (G): 0.482 ----- ----- 0.119 ----- -0.376 RESID 36 (T): -2.803 0.502 ----- -1.390 0.808 0.046 RESID 37 (L): -4.509 -0.187 ----- 1.307 1.199 0.056 RESID 38 (S): 0.058 0.050 ----- -0.365 -0.605 0.118 RESID 39 (N): 0.698 ----- ----- -0.644 0.117 0.130 RESID 40 (A): ----- 0.066 ----- 0.039 -0.064 ----- RESID 41 (Q): -1.482 0.109 ----- -0.154 -0.320 -0.153 RESID 42 (G): 4.431 ----- ----- -0.137 ----- -0.064 RESID 43 (T): 0.973 -1.217 ----- 8.723 1.058 0.031 RESID 44 (F): -0.712 0.398 ----- -0.533 -0.707 0.065 RESID 45 (A): -1.173 0.081 ----- -0.283 0.612 0.446 RESID 46 (L): -4.689 0.284 ----- -1.580 0.561 -0.154 RESID 47 (V): -2.395 0.170 ----- -0.262 -1.568 -0.045 RESID 48 (K): 4.083 0.188 ----- -0.039 -0.385 1.604 RESID 49 (G): 2.706 ----- ----- -0.732 ----- 0.165 RESID 50 (A): 2.251 0.323 ----- 0.346 -0.008 0.381 RESID 51 (G): 2.216 ----- ----- 0.443 ----- 0.466 RESID 52 (G): 1.657 ----- ----- 0.233 ----- -0.187 RESID 53 (V): 5.946 -0.087 ----- 2.079 -2.155 -0.284 RESID 54 (H): 6.657 -0.344 ----- 0.067 0.555 -0.003 RESID 55 (R): 1.248 -0.453 ----- 0.570 -2.954 0.217 RESID 56 (V): 7.034 -0.195 ----- 0.683 -0.206 0.355 RESID 57 (R): 0.995 0.153 ----- -0.707 2.061 0.553 RESID 58 (V): 0.018 -0.256 ----- 0.481 0.336 0.262 RESID 59 (G): 1.481 ----- ----- 0.094 ----- 0.397 RESID 60 (D): -1.789 0.524 ----- -1.908 0.265 -0.103 RESID 61 (Y): -0.852 0.239 ----- -0.077 0.466 -0.650 RESID 62 (L): 1.091 -0.522 ----- -0.549 1.162 0.595 RESID 63 (G): -0.414 ----- ----- -0.665 ----- 0.087 RESID 64 (R): -8.526 0.201 ----- -1.054 0.292 -0.109 RESID 65 (N): 6.071 0.733 ----- 0.583 1.217 1.492 RESID 66 (D): -1.043 -0.437 ----- -0.686 0.663 1.073 RESID 67 (G): -4.716 ----- ----- 2.817 ----- -0.700 RESID 68 (K): 2.401 -0.960 ----- 0.133 -0.228 -0.765 RESID 69 (V): -0.599 0.350 ----- -1.100 -0.559 0.640 RESID 70 (V): -0.609 0.070 ----- -0.524 -0.962 0.370 RESID 71 (G): 0.969 ----- ----- 1.903 ----- -0.442 RESID 72 (I): 0.632 0.134 ----- 0.754 2.863 -0.007 RESID 73 (S): -0.173 -0.128 ----- -0.664 1.216 -0.045 RESID 74 (E): -1.098 -0.080 ----- -1.809 -0.688 -0.047 RESID 75 (G): -3.221 ----- ----- -0.027 ----- -0.016 RESID 76 (K): 2.327 0.160 ----- 1.125 0.588 -0.033 RESID 77 (I): 0.600 -0.054 ----- 1.066 1.145 0.124 RESID 78 (D): -1.910 -0.212 ----- 0.080 1.015 0.531 RESID 79 (V): 6.533 0.147 ----- -0.641 -0.447 0.105 RESID 80 (I): 4.065 -0.148 ----- 1.917 1.452 -0.149 RESID 81 (E): -1.390 -0.282 ----- 0.288 -0.237 -0.409 RESID 82 (I): -1.556 0.266 ----- 1.171 1.193 -0.407 RESID 83 (V): -6.668 0.393 ----- -0.970 -2.995 0.223 RESID 84 (P): ----- 0.194 ----- -0.477 -0.216 ----- RESID 85 (D): -1.389 -0.003 ----- -2.134 -0.664 -0.350 RESID 86 (G): 2.923 ----- ----- -0.311 ----- -0.128 RESID 87 (E): -0.339 -0.085 ----- -1.103 -0.756 0.118 RESID 88 (G): 1.567 ----- ----- -0.023 ----- 0.210 RESID 89 (N): 0.854 0.245 ----- -1.450 1.181 0.300 RESID 90 (W): -0.458 0.119 ----- 0.114 0.796 0.130 RESID 91 (L): 0.378 -0.031 ----- 0.305 -1.354 0.627 RESID 92 (E): -2.107 0.399 ----- -1.898 1.157 -0.130 RESID 93 (R): 0.952 0.232 ----- 0.244 2.808 0.585 RESID 94 (P): ----- 0.420 ----- -0.700 0.943 ----- RESID 95 (R): -5.287 -0.049 ----- 0.438 -0.354 0.152 RESID 96 (S): 0.805 0.377 ----- -0.405 0.464 0.250 RESID 97 (L): -1.195 0.181 ----- 1.088 1.587 -0.075 RESID 98 (T): -1.905 0.451 ----- -0.408 0.802 0.177 RESID 99 (L): 1.375 -0.203 ----- -0.438 1.102 -0.459 RESID 100 (K): 0.597 -0.166 ----- 0.017 -2.336 0.041 RESID 101 (E): -0.482 -0.510 ----- -0.072 0.364 -0.391 RESID 102 (R): 0.996 -0.315 ----- 0.820 -1.400 0.202 RESID 103 (S): -2.268 -0.060 ----- -0.088 -0.483 -0.507 RESID 104 (L): 2.532 -0.205 ----- 0.236 1.016 -0.353 RESID 105 (E): 2.560 -0.032 ----- 1.886 0.880 0.059 RESID 106 (H): 4.076 ----- ----- -0.284 2.662 0.330 RESID 107 (H): ----- -0.078 ----- 1.261 -0.519 ----- RESID 108 (H): 8.270 ----- ----- 1.734 -1.950 -0.671 DATA CS_STAT_INFO N RMS: 3.477 ppm Count: 99 Average Difference: -0.796 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 117 Average Difference: -0.005 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 107 Average Difference: 0.034 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 93 Average Difference: -0.039 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 100 Average Difference: -0.100 +/- 0.468 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.749 -0.374 RESID 2 (L): CA 55.350 55.350 54.982 0.368 RESID 2 (L): CB 42.048 42.048 42.272 -0.224 RESID 3 (T): N 114.937 114.937 120.332 -5.395 RESID 3 (T): HA 4.205 4.205 4.624 -0.419 RESID 3 (T): CA 62.493 62.493 61.707 0.786 RESID 3 (T): CB 69.391 69.391 70.806 -1.415 RESID 3 (T): H 8.316 8.316 8.448 -0.132 RESID 4 (V): N 122.438 122.438 119.925 2.513 RESID 4 (V): HA 4.068 4.068 4.392 -0.324 RESID 4 (V): CA 62.493 62.493 60.575 1.918 RESID 4 (V): CB 32.358 32.358 33.125 -0.767 RESID 4 (V): H 7.953 7.953 8.321 -0.368 RESID 5 (R): N 124.781 124.781 127.156 -2.375 RESID 5 (R): HA 4.350 4.350 4.581 -0.231 RESID 5 (R): CA 55.842 55.842 55.877 -0.035 RESID 5 (R): CB 30.643 30.643 29.641 1.002 RESID 5 (R): H 8.319 8.319 8.599 -0.280 RESID 6 (Q): N 121.656 121.656 121.175 0.481 RESID 6 (Q): CA 55.842 55.842 55.135 0.707 RESID 6 (Q): CB 29.189 29.189 31.576 -2.386 RESID 6 (Q): H 8.373 8.373 8.273 0.100 RESID 7 (K): HA 3.809 3.809 4.481 -0.672 RESID 7 (K): CA 54.832 54.832 56.383 -1.551 RESID 7 (K): CB 30.063 30.063 32.521 -2.458 RESID 8 (G): CA 44.729 44.729 45.076 -0.347 RESID 8 (G): H 8.407 8.407 8.672 -0.265 RESID 9 (N): N 118.812 118.812 117.674 1.138 RESID 9 (N): HA 4.716 4.716 4.514 0.202 RESID 9 (N): CA 52.883 52.883 53.738 -0.855 RESID 9 (N): CB 38.892 38.892 37.472 1.420 RESID 9 (N): H 8.337 8.337 8.667 -0.330 RESID 10 (K): N 122.131 122.131 119.641 2.490 RESID 10 (K): HA 4.332 4.332 4.485 -0.153 RESID 10 (K): CA 55.970 55.970 56.117 -0.147 RESID 10 (K): CB 32.574 32.574 33.043 -0.469 RESID 10 (K): H 8.253 8.253 7.977 0.276 RESID 11 (V): N 123.026 123.026 120.707 2.319 RESID 11 (V): HA 4.136 4.136 4.265 -0.129 RESID 11 (V): CA 62.005 62.005 61.693 0.312 RESID 11 (V): CB 32.822 32.822 33.463 -0.641 RESID 11 (V): H 8.428 8.428 8.141 0.287 RESID 12 (I): N 127.174 127.174 119.916 7.258 RESID 12 (I): HA 4.104 4.104 3.896 0.208 RESID 12 (I): CA 60.002 60.002 61.698 -1.696 RESID 12 (I): CB 37.733 37.733 37.573 0.160 RESID 12 (I): H 8.345 8.345 8.254 0.091 RESID 13 (K): N 122.906 122.906 124.464 -1.558 RESID 13 (K): HA 3.817 3.817 4.692 -0.875 RESID 13 (K): CA 53.957 53.957 54.388 -0.431 RESID 13 (K): CB 32.517 32.517 33.380 -0.863 RESID 13 (K): H 7.662 7.662 7.847 -0.185 RESID 14 (P): HA 3.925 3.925 4.291 -0.366 RESID 14 (P): CA 62.537 62.537 63.061 -0.524 RESID 14 (P): CB 31.593 31.593 31.783 -0.190 RESID 15 (D): N 121.969 121.969 122.424 -0.455 RESID 15 (D): HA 4.523 4.523 4.715 -0.192 RESID 15 (D): CA 52.974 52.974 52.934 0.039 RESID 15 (D): CB 40.470 40.470 43.245 -2.775 RESID 15 (D): H 8.607 8.607 8.303 0.304 RESID 16 (E): N 126.813 126.813 121.518 5.295 RESID 16 (E): HA 4.192 4.192 4.268 -0.076 RESID 16 (E): CA 57.651 57.651 58.025 -0.374 RESID 16 (E): CB 29.207 29.207 29.885 -0.678 RESID 16 (E): H 9.032 9.032 8.691 0.341 RESID 17 (T): N 110.875 110.875 111.620 -0.745 RESID 17 (T): HA 4.313 4.313 4.049 0.264 RESID 17 (T): CA 61.660 61.660 63.537 -1.877 RESID 17 (T): CB 69.392 69.392 68.824 0.568 RESID 17 (T): H 8.453 8.453 7.834 0.619 RESID 18 (R): N 124.313 124.313 120.950 3.363 RESID 18 (R): HA 4.107 4.107 4.098 0.009 RESID 18 (R): CA 55.933 55.933 56.118 -0.185 RESID 18 (R): CB 31.021 31.021 30.710 0.311 RESID 18 (R): H 6.969 6.969 7.713 -0.744 RESID 19 (V): N 127.750 127.750 119.881 7.869 RESID 19 (V): HA 3.793 3.793 4.025 -0.232 RESID 19 (V): CA 62.530 62.530 63.111 -0.581 RESID 19 (V): CB 31.021 31.021 32.010 -0.989 RESID 19 (V): H 8.494 8.494 8.200 0.294 RESID 20 (K): N 129.005 129.005 126.932 2.073 RESID 20 (K): HA 4.082 4.082 4.601 -0.519 RESID 20 (K): CA 56.797 56.797 54.223 2.574 RESID 20 (K): CB 33.025 33.025 30.764 2.261 RESID 20 (K): H 8.406 8.406 8.319 0.087 RESID 21 (Q): N 122.125 122.125 121.304 0.821 RESID 21 (Q): HA 4.431 4.431 4.131 0.300 RESID 21 (Q): CA 56.697 56.697 56.968 -0.271 RESID 21 (Q): CB 29.207 29.207 29.189 0.018 RESID 21 (Q): H 9.783 9.783 8.441 1.342 RESID 22 (F): N 126.785 126.785 118.215 8.570 RESID 22 (F): HA 4.292 4.292 4.276 0.016 RESID 22 (F): CA 61.906 61.906 60.342 1.564 RESID 22 (F): CB 39.105 39.105 39.218 -0.113 RESID 22 (F): H 9.214 9.214 8.511 0.703 RESID 23 (L): N 115.846 115.846 117.687 -1.841 RESID 23 (L): HA 4.120 4.120 4.087 0.033 RESID 23 (L): CA 56.358 56.358 55.764 0.594 RESID 23 (L): CB 40.097 40.097 40.275 -0.178 RESID 23 (L): H 9.173 9.173 7.903 1.270 RESID 24 (E): N 117.032 117.032 118.250 -1.218 RESID 24 (E): HA 4.811 4.811 4.486 0.325 RESID 24 (E): CA 56.655 56.655 57.102 -0.447 RESID 24 (E): CB 29.298 29.298 29.165 0.133 RESID 24 (E): H 7.789 7.789 8.286 -0.497 RESID 25 (G): N 105.050 105.050 106.288 -1.238 RESID 25 (G): CA 44.407 44.407 44.539 -0.132 RESID 25 (G): H 7.640 7.640 7.271 0.369 RESID 26 (F): N 115.467 115.467 118.187 -2.720 RESID 26 (F): HA 4.504 4.504 4.821 -0.317 RESID 26 (F): CA 55.527 55.527 55.287 0.240 RESID 26 (F): CB 43.117 43.117 40.910 2.207 RESID 26 (F): H 6.508 6.508 7.327 -0.819 RESID 27 (N): N 118.006 118.006 116.921 1.085 RESID 27 (N): HA 4.488 4.488 4.629 -0.141 RESID 27 (N): CA 53.029 53.029 53.333 -0.304 RESID 27 (N): CB 37.718 37.718 38.984 -1.266 RESID 27 (N): H 8.788 8.788 8.475 0.313 RESID 28 (I): N 129.126 129.126 120.524 8.602 RESID 28 (I): HA 3.688 3.688 3.807 -0.119 RESID 28 (I): CA 63.907 63.907 62.150 1.757 RESID 28 (I): CB 39.043 39.043 38.604 0.439 RESID 28 (I): H 9.557 9.557 8.723 0.834 RESID 29 (E): N 120.068 120.068 118.557 1.511 RESID 29 (E): HA 4.229 4.229 4.061 0.168 RESID 29 (E): CA 58.347 58.347 58.937 -0.590 RESID 29 (E): CB 28.129 28.129 28.446 -0.317 RESID 29 (E): H 9.064 9.064 8.428 0.636 RESID 30 (T): N 109.404 109.404 110.702 -1.298 RESID 30 (T): HA 4.303 4.303 4.086 0.217 RESID 30 (T): CA 62.079 62.079 63.479 -1.400 RESID 30 (T): CB 69.583 69.583 68.427 1.156 RESID 30 (T): H 7.789 7.789 7.695 0.094 RESID 31 (F): N 120.250 120.250 120.421 -0.171 RESID 31 (F): HA 5.426 5.426 4.985 0.441 RESID 31 (F): CA 55.456 55.456 55.506 -0.050 RESID 31 (F): CB 39.993 39.993 40.139 -0.146 RESID 31 (F): H 7.236 7.236 6.970 0.266 RESID 32 (E): N 118.531 118.531 119.548 -1.017 RESID 32 (E): HA 4.787 4.787 4.762 0.025 RESID 32 (E): CA 53.929 53.929 55.107 -1.178 RESID 32 (E): CB 33.693 33.693 33.636 0.057 RESID 32 (E): H 8.644 8.644 9.174 -0.530 RESID 33 (M): N 127.438 127.438 126.543 0.895 RESID 33 (M): HA 4.643 4.643 4.204 0.439 RESID 33 (M): CA 56.411 56.411 57.554 -1.143 RESID 33 (M): CB 32.050 32.050 32.809 -0.759 RESID 33 (M): H 9.679 9.679 9.148 0.531 RESID 34 (V): N 119.176 119.176 126.769 -7.593 RESID 34 (V): HA 4.774 4.774 4.472 0.302 RESID 34 (V): CA 60.996 60.996 61.350 -0.354 RESID 34 (V): CB 32.849 32.849 33.403 -0.554 RESID 34 (V): H 8.897 8.897 8.477 0.420 RESID 35 (G): N 108.249 108.249 107.365 0.884 RESID 35 (G): CA 45.184 45.184 45.817 -0.633 RESID 35 (G): H 7.589 7.589 7.939 -0.350 RESID 36 (T): N 110.562 110.562 112.631 -2.069 RESID 36 (T): HA 5.088 5.088 4.717 0.371 RESID 36 (T): CA 60.060 60.060 60.734 -0.674 RESID 36 (T): CB 72.335 72.335 72.228 0.107 RESID 36 (T): H 8.300 8.300 8.043 0.257 RESID 37 (L): N 122.334 122.334 124.325 -1.991 RESID 37 (L): HA 4.705 4.705 4.886 -0.181 RESID 37 (L): CA 54.521 54.521 53.399 1.122 RESID 37 (L): CB 46.315 46.315 45.399 0.916 RESID 37 (L): H 8.886 8.886 8.829 0.057 RESID 38 (S): N 119.156 119.156 119.989 -0.833 RESID 38 (S): HA 5.489 5.489 5.364 0.125 RESID 38 (S): CA 56.819 56.819 57.336 -0.517 RESID 38 (S): CB 64.655 64.655 64.937 -0.282 RESID 38 (S): H 8.694 8.694 8.522 0.172 RESID 39 (N): N 124.156 124.156 123.555 0.601 RESID 39 (N): CA 51.804 51.804 52.928 -1.124 RESID 39 (N): CB 38.863 38.863 38.649 0.214 RESID 39 (N): H 9.068 9.068 8.833 0.235 RESID 40 (A): HA 4.167 4.167 4.111 0.056 RESID 40 (A): CA 54.726 54.726 54.654 0.072 RESID 40 (A): CB 18.211 18.211 18.428 -0.217 RESID 41 (Q): N 114.937 114.937 116.827 -1.890 RESID 41 (Q): HA 4.350 4.350 4.242 0.108 RESID 41 (Q): CA 56.695 56.695 56.765 -0.070 RESID 41 (Q): CB 28.988 28.988 29.339 -0.351 RESID 41 (Q): H 8.399 8.399 8.481 -0.082 RESID 42 (G): N 108.502 108.502 105.630 2.872 RESID 42 (G): CA 44.571 44.571 44.595 -0.024 RESID 42 (G): H 7.892 7.892 7.669 0.223 RESID 43 (T): N 116.344 116.344 117.357 -1.013 RESID 43 (T): HA 3.749 3.749 5.254 -1.505 RESID 43 (T): CA 69.834 69.834 61.870 7.964 RESID 43 (T): CB 70.316 70.316 68.765 1.551 RESID 43 (T): H 7.762 7.762 7.882 -0.120 RESID 44 (F): N 123.688 123.688 125.221 -1.533 RESID 44 (F): HA 5.106 5.106 4.589 0.517 RESID 44 (F): CA 55.547 55.547 56.371 -0.824 RESID 44 (F): CB 41.905 41.905 40.789 1.115 RESID 44 (F): H 9.283 9.283 8.885 0.398 RESID 45 (A): N 122.438 122.438 122.539 -0.101 RESID 45 (A): HA 4.951 4.951 4.829 0.122 RESID 45 (A): CA 50.110 50.110 50.651 -0.541 RESID 45 (A): CB 21.637 21.637 20.929 0.708 RESID 45 (A): H 9.579 9.579 9.105 0.474 RESID 46 (L): N 121.500 121.500 125.907 -4.407 RESID 46 (L): HA 5.143 5.143 5.044 0.099 RESID 46 (L): CA 52.982 52.982 54.065 -1.083 RESID 46 (L): CB 42.418 42.418 42.666 -0.248 RESID 46 (L): H 8.472 8.472 8.774 -0.302 RESID 47 (V): N 122.125 122.125 123.417 -1.292 RESID 47 (V): HA 4.915 4.915 4.534 0.381 RESID 47 (V): CA 59.423 59.423 59.795 -0.372 RESID 47 (V): CB 34.828 34.828 36.266 -1.438 RESID 47 (V): H 9.175 9.175 8.940 0.235 RESID 48 (K): N 129.000 129.000 124.584 4.416 RESID 48 (K): HA 5.198 5.198 4.822 0.376 RESID 48 (K): CA 54.726 54.726 54.016 0.710 RESID 48 (K): CB 35.033 35.033 36.020 -0.987 RESID 48 (K): H 9.675 9.675 8.546 1.129 RESID 49 (G): N 113.844 113.844 110.919 2.925 RESID 49 (G): CA 44.876 44.876 45.831 -0.955 RESID 49 (G): H 8.792 8.792 8.667 0.125 RESID 50 (A): N 123.844 123.844 121.775 2.069 RESID 50 (A): HA 3.452 3.452 3.700 -0.248 RESID 50 (A): CA 52.982 52.982 53.094 -0.112 RESID 50 (A): CB 16.950 16.950 17.374 -0.424 RESID 50 (A): H 8.963 8.963 8.892 0.071 RESID 51 (G): N 105.406 105.406 103.445 1.961 RESID 51 (G): CA 45.544 45.544 45.290 0.254 RESID 51 (G): H 8.582 8.582 8.386 0.196 RESID 52 (G): N 108.644 108.644 106.430 2.214 RESID 52 (G): CA 45.149 45.149 45.017 0.133 RESID 52 (G): H 7.692 7.692 7.905 -0.213 RESID 53 (V): N 121.656 121.656 116.778 4.878 RESID 53 (V): HA 4.587 4.587 4.658 -0.071 RESID 53 (V): CA 61.745 61.745 60.356 1.389 RESID 53 (V): CB 32.967 32.967 34.066 -1.099 RESID 53 (V): H 7.928 7.928 8.312 -0.384 RESID 54 (H): N 128.219 128.219 123.442 4.777 RESID 54 (H): HA 4.623 4.623 5.072 -0.449 RESID 54 (H): CA 54.866 54.866 53.681 1.185 RESID 54 (H): CB 34.303 34.303 33.112 1.190 RESID 54 (H): H 9.188 9.188 8.860 0.328 RESID 55 (R): N 122.125 122.125 121.836 0.289 RESID 55 (R): HA 5.027 5.027 5.408 -0.381 RESID 55 (R): CA 55.284 55.284 54.827 0.457 RESID 55 (R): CB 30.757 30.757 32.662 -1.905 RESID 55 (R): H 8.816 8.816 8.551 0.265 RESID 56 (V): N 124.229 124.229 117.962 6.267 RESID 56 (V): HA 4.708 4.708 5.039 -0.331 RESID 56 (V): CA 60.682 60.682 59.675 1.006 RESID 56 (V): CB 35.467 35.467 35.575 -0.108 RESID 56 (V): H 9.444 9.444 8.917 0.527 RESID 57 (R): N 124.554 124.554 121.175 3.379 RESID 57 (R): HA 4.823 4.823 4.702 0.121 RESID 57 (R): CA 53.324 53.324 53.648 -0.324 RESID 57 (R): CB 33.985 33.985 31.961 2.024 RESID 57 (R): H 9.124 9.124 8.158 0.966 RESID 58 (V): N 120.250 120.250 120.085 0.165 RESID 58 (V): HA 3.355 3.355 3.637 -0.282 RESID 58 (V): CA 65.446 65.446 65.264 0.182 RESID 58 (V): CB 30.932 30.932 30.524 0.408 RESID 58 (V): H 8.327 8.327 8.496 -0.170 RESID 59 (G): N 117.437 117.437 115.897 1.540 RESID 59 (G): CA 44.575 44.575 44.467 0.108 RESID 59 (G): H 9.097 9.097 8.625 0.472 RESID 60 (D): N 121.031 121.031 121.765 -0.734 RESID 60 (D): HA 4.951 4.951 4.722 0.229 RESID 60 (D): CA 54.342 54.342 54.699 -0.357 RESID 60 (D): CB 41.758 41.758 42.019 -0.261 RESID 60 (D): H 7.800 7.800 8.077 -0.277 RESID 61 (Y): N 115.406 115.406 116.290 -0.884 RESID 61 (Y): HA 5.590 5.590 5.524 0.066 RESID 61 (Y): CA 56.792 56.792 56.869 -0.077 RESID 61 (Y): CB 42.570 42.570 42.196 0.374 RESID 61 (Y): H 7.834 7.834 8.368 -0.534 RESID 62 (L): N 117.750 117.750 119.843 -2.093 RESID 62 (L): HA 4.301 4.301 4.952 -0.651 RESID 62 (L): CA 53.997 53.997 54.600 -0.603 RESID 62 (L): CB 46.770 46.770 47.218 -0.448 RESID 62 (L): H 9.362 9.362 8.753 0.609 RESID 63 (G): N 107.303 107.303 108.088 -0.785 RESID 63 (G): CA 44.288 44.288 45.191 -0.903 RESID 63 (G): H 7.945 7.945 8.215 -0.270 RESID 64 (R): N 113.687 113.687 120.716 -7.029 RESID 64 (R): HA 4.441 4.441 4.344 0.097 RESID 64 (R): CA 57.269 57.269 56.587 0.682 RESID 64 (R): CB 30.746 30.746 30.440 0.306 RESID 64 (R): H 8.424 8.424 8.381 0.043 RESID 65 (N): N 121.626 121.626 117.403 4.223 RESID 65 (N): HA 5.499 5.499 4.794 0.705 RESID 65 (N): CA 53.356 53.356 52.767 0.589 RESID 65 (N): CB 39.516 39.516 39.065 0.451 RESID 65 (N): H 9.529 9.529 8.029 1.500 RESID 66 (D): N 116.656 116.656 116.623 0.033 RESID 66 (D): HA 3.899 3.899 4.307 -0.408 RESID 66 (D): CA 54.788 54.788 55.241 -0.453 RESID 66 (D): CB 39.420 39.420 38.547 0.873 RESID 66 (D): H 9.397 9.397 7.788 1.609 RESID 67 (G): N 100.587 100.587 106.490 -5.903 RESID 67 (G): CA 48.011 48.011 44.787 3.224 RESID 67 (G): H 7.424 7.424 8.372 -0.948 RESID 68 (K): N 130.952 130.952 127.072 3.880 RESID 68 (K): HA 3.848 3.848 4.699 -0.851 RESID 68 (K): CA 54.979 54.979 55.262 -0.283 RESID 68 (K): CB 34.457 34.457 34.715 -0.258 RESID 68 (K): H 8.121 8.121 8.792 -0.671 RESID 69 (V): N 126.813 126.813 124.436 2.377 RESID 69 (V): HA 4.112 4.112 3.984 0.128 RESID 69 (V): CA 63.283 63.283 62.156 1.127 RESID 69 (V): CB 30.734 30.734 30.639 0.095 RESID 69 (V): H 9.113 9.113 8.183 0.930 RESID 70 (V): N 122.594 122.594 124.618 -2.024 RESID 70 (V): HA 4.605 4.605 4.555 0.050 RESID 70 (V): CA 60.897 60.897 61.651 -0.754 RESID 70 (V): CB 32.643 32.643 33.636 -0.993 RESID 70 (V): H 8.968 8.968 8.669 0.299 RESID 71 (G): N 110.562 110.562 109.384 1.178 RESID 71 (G): CA 46.199 46.199 44.309 1.890 RESID 71 (G): H 7.638 7.638 8.061 -0.423 RESID 72 (I): N 123.063 123.063 122.269 0.794 RESID 72 (I): HA 4.459 4.459 4.277 0.182 RESID 72 (I): CA 61.374 61.374 60.709 0.665 RESID 72 (I): CB 42.381 42.381 39.552 2.829 RESID 72 (I): H 8.404 8.404 8.427 -0.023 RESID 73 (S): N 123.531 123.531 123.328 0.203 RESID 73 (S): HA 4.723 4.723 4.898 -0.175 RESID 73 (S): CA 56.220 56.220 56.464 -0.244 RESID 73 (S): CB 65.450 65.450 64.492 0.958 RESID 73 (S): H 8.801 8.801 8.813 -0.012 RESID 74 (E): N 116.656 116.656 119.070 -2.414 RESID 74 (E): HA 4.304 4.304 4.482 -0.178 RESID 74 (E): CA 55.730 55.730 57.357 -1.627 RESID 74 (E): CB 29.102 29.102 30.309 -1.207 RESID 74 (E): H 8.537 8.537 8.696 -0.159 RESID 75 (G): N 102.989 102.989 105.874 -2.885 RESID 75 (G): CA 45.018 45.018 44.836 0.182 RESID 75 (G): H 8.124 8.124 8.211 -0.087 RESID 76 (K): N 120.094 120.094 117.531 2.563 RESID 76 (K): HA 5.261 5.261 4.951 0.310 RESID 76 (K): CA 56.601 56.601 55.100 1.501 RESID 76 (K): CB 35.411 35.411 34.688 0.723 RESID 76 (K): H 7.546 7.546 7.380 0.166 RESID 77 (I): N 121.344 121.344 121.934 -0.590 RESID 77 (I): HA 4.550 4.550 4.596 -0.046 RESID 77 (I): CA 59.847 59.847 58.771 1.076 RESID 77 (I): CB 41.616 41.616 40.362 1.254 RESID 77 (I): H 8.776 8.776 8.632 0.144 RESID 78 (D): N 126.813 126.813 128.818 -2.005 RESID 78 (D): HA 5.201 5.201 5.192 0.009 RESID 78 (D): CA 54.120 54.120 54.506 -0.386 RESID 78 (D): CB 42.952 42.952 41.671 1.281 RESID 78 (D): H 8.964 8.964 8.367 0.597 RESID 79 (V): N 124.156 124.156 116.627 7.529 RESID 79 (V): HA 5.179 5.179 5.074 0.105 RESID 79 (V): CA 59.274 59.274 59.782 -0.508 RESID 79 (V): CB 36.079 36.079 36.133 -0.054 RESID 79 (V): H 9.060 9.060 9.047 0.013 RESID 80 (I): N 126.656 126.656 123.593 3.063 RESID 80 (I): HA 4.495 4.495 4.399 0.096 RESID 80 (I): CA 61.183 61.183 59.356 1.827 RESID 80 (I): CB 39.287 39.287 37.905 1.382 RESID 80 (I): H 8.812 8.812 8.844 -0.032 RESID 81 (E): N 126.656 126.656 127.569 -0.913 RESID 81 (E): HA 4.622 4.622 4.978 -0.356 RESID 81 (E): CA 55.074 55.074 53.534 1.540 RESID 81 (E): CB 32.643 32.643 33.941 -1.298 RESID 81 (E): H 8.283 8.283 8.537 -0.254 RESID 82 (I): N 120.094 120.094 119.321 0.773 RESID 82 (I): HA 5.033 5.033 5.184 -0.151 RESID 82 (I): CA 60.228 60.228 58.485 1.743 RESID 82 (I): CB 39.038 39.038 39.804 -0.767 RESID 82 (I): H 8.252 8.252 8.455 -0.203 RESID 83 (V): N 120.094 120.094 118.580 1.514 RESID 83 (V): HA 5.222 5.222 5.125 0.097 RESID 83 (V): CA 57.223 57.223 58.002 -0.779 RESID 83 (V): CB 33.593 33.593 34.720 -1.127 RESID 83 (V): H 9.201 9.201 9.012 0.189 RESID 84 (P): HA 4.375 4.375 4.448 -0.073 RESID 84 (P): CA 62.042 62.042 62.497 -0.455 RESID 84 (P): CB 31.857 31.857 32.379 -0.522 RESID 85 (D): N 120.250 120.250 120.228 0.022 RESID 85 (D): HA 4.505 4.505 4.510 -0.005 RESID 85 (D): CA 52.497 52.497 54.650 -2.153 RESID 85 (D): CB 41.234 41.234 42.303 -1.069 RESID 85 (D): H 8.083 8.083 8.503 -0.420 RESID 86 (G): N 109.156 109.156 107.359 1.797 RESID 86 (G): CA 45.052 45.052 45.438 -0.386 RESID 86 (G): H 8.160 8.160 8.594 -0.434 RESID 87 (E): N 120.719 120.719 120.197 0.522 RESID 87 (E): HA 4.441 4.441 4.446 -0.005 RESID 87 (E): CA 54.979 54.979 55.854 -0.875 RESID 87 (E): CB 30.162 30.162 30.532 -0.370 RESID 87 (E): H 8.663 8.663 8.437 0.226 RESID 88 (G): N 109.312 109.312 108.258 1.054 RESID 88 (G): CA 44.765 44.765 44.622 0.143 RESID 88 (G): H 8.417 8.417 7.921 0.496 RESID 89 (N): N 119.625 119.625 116.379 3.246 RESID 89 (N): HA 4.997 4.997 4.917 0.080 RESID 89 (N): CA 50.970 50.970 52.210 -1.240 RESID 89 (N): CB 40.088 40.088 41.602 -1.514 RESID 89 (N): H 8.331 8.331 7.623 0.708 RESID 90 (W): N 121.188 121.188 119.494 1.694 RESID 90 (W): HA 5.161 5.161 5.450 -0.289 RESID 90 (W): CA 56.770 56.770 56.373 0.397 RESID 90 (W): CB 32.261 32.261 31.848 0.413 RESID 90 (W): H 8.538 8.538 8.411 0.127 RESID 91 (L): N 121.031 121.031 119.813 1.218 RESID 91 (L): HA 4.815 4.815 4.773 0.042 RESID 91 (L): CA 53.356 53.356 53.240 0.116 RESID 91 (L): CB 45.243 45.243 46.888 -1.645 RESID 91 (L): H 9.518 9.518 9.108 0.410 RESID 92 (E): N 119.156 119.156 120.396 -1.240 RESID 92 (E): HA 5.052 5.052 4.872 0.180 RESID 92 (E): CA 55.360 55.360 56.407 -1.047 RESID 92 (E): CB 31.402 31.402 30.244 1.158 RESID 92 (E): H 8.490 8.490 8.577 -0.087 RESID 93 (R): N 124.938 124.938 121.317 3.621 RESID 93 (R): HA 5.064 5.064 4.784 0.280 RESID 93 (R): CA 52.694 52.694 52.955 -0.261 RESID 93 (R): CB 34.161 34.161 31.953 2.208 RESID 93 (R): H 9.283 9.283 8.597 0.686 RESID 94 (P): HA 5.243 5.243 4.775 0.468 RESID 94 (P): CA 62.253 62.253 62.952 -0.699 RESID 94 (P): CB 32.574 32.574 31.639 0.935 RESID 95 (R): N 120.416 120.416 125.599 -5.183 RESID 95 (R): HA 4.696 4.696 4.774 -0.078 RESID 95 (R): CA 54.623 54.623 54.931 -0.308 RESID 95 (R): CB 33.392 33.392 33.928 -0.536 RESID 95 (R): H 9.115 9.115 8.817 0.298 RESID 96 (S): N 115.719 115.719 115.986 -0.267 RESID 96 (S): HA 5.781 5.781 5.425 0.356 RESID 96 (S): CA 56.824 56.824 57.537 -0.713 RESID 96 (S): CB 65.906 65.906 65.116 0.790 RESID 96 (S): H 8.676 8.676 8.445 0.231 RESID 97 (L): N 126.188 126.188 127.416 -1.228 RESID 97 (L): HA 4.873 4.873 4.679 0.194 RESID 97 (L): CA 55.034 55.034 53.928 1.106 RESID 97 (L): CB 42.931 42.931 41.258 1.673 RESID 97 (L): H 9.030 9.030 9.011 0.019 RESID 98 (T): N 113.687 113.687 114.321 -0.634 RESID 98 (T): HA 4.869 4.869 4.483 0.386 RESID 98 (T): CA 60.265 60.265 60.774 -0.509 RESID 98 (T): CB 70.650 70.650 70.126 0.524 RESID 98 (T): H 8.410 8.410 8.208 0.202 RESID 99 (L): N 126.344 126.344 124.356 1.988 RESID 99 (L): HA 4.085 4.085 4.056 0.029 RESID 99 (L): CA 55.771 55.771 56.148 -0.377 RESID 99 (L): CB 43.053 43.053 42.747 0.306 RESID 99 (L): H 7.806 7.806 7.924 -0.118 RESID 100 (K): N 128.063 128.063 125.670 2.393 RESID 100 (K): HA 4.395 4.395 4.173 0.222 RESID 100 (K): CA 55.915 55.915 56.946 -1.031 RESID 100 (K): CB 33.060 33.060 32.822 0.238 RESID 100 (K): H 8.816 8.816 8.476 0.340 RESID 101 (E): N 123.531 123.531 125.206 -1.675 RESID 101 (E): HA 3.989 3.989 4.260 -0.271 RESID 101 (E): CA 55.970 55.970 56.855 -0.885 RESID 101 (E): CB 30.589 30.589 30.384 0.206 RESID 101 (E): H 8.323 8.323 8.891 -0.568 RESID 102 (R): N 122.965 122.965 120.832 2.133 RESID 102 (R): HA 4.367 4.367 4.534 -0.167 RESID 102 (R): CA 55.774 55.774 55.928 -0.154 RESID 102 (R): CB 30.559 30.559 30.670 -0.111 RESID 102 (R): H 8.414 8.414 8.244 0.170 RESID 103 (S): N 117.435 117.435 114.762 2.673 RESID 103 (S): HA 4.431 4.431 4.679 -0.248 RESID 103 (S): CA 58.079 58.079 57.679 0.400 RESID 103 (S): CB 63.554 63.554 63.630 -0.076 RESID 103 (S): H 8.423 8.423 8.377 0.046 RESID 104 (L): N 124.423 124.423 128.082 -3.659 RESID 104 (L): HA 4.324 4.324 4.610 -0.286 RESID 104 (L): CA 55.124 55.124 54.511 0.612 RESID 104 (L): CB 41.989 41.989 43.707 -1.718 RESID 104 (L): H 8.369 8.369 8.571 -0.202 RESID 105 (E): N 120.875 120.875 119.098 1.777 RESID 105 (E): HA 4.014 4.014 4.357 -0.343 RESID 105 (E): CA 57.945 57.945 56.120 1.825 RESID 105 (E): CB 29.846 29.846 31.272 -1.426 RESID 105 (E): H 8.249 8.249 8.582 -0.333 RESID 106 (H): N 120.719 120.719 117.085 3.634 RESID 106 (H): CA 56.608 56.608 56.592 0.016 RESID 106 (H): CB 32.448 32.448 28.264 4.184 RESID 106 (H): H 8.274 8.274 8.224 0.050 RESID 107 (H): HA 4.586 4.586 4.932 -0.346 RESID 107 (H): CA 55.804 55.804 55.332 0.472 RESID 107 (H): CB 30.424 30.424 30.738 -0.314 RESID 108 (H): N 125.843 125.843 122.650 3.193 RESID 108 (H): CA 57.105 57.105 56.789 0.316 RESID 108 (H): CB 30.424 30.424 30.542 -0.118 RESID 108 (H): H 7.941 7.941 8.669 -0.728 N HA C CA CB H RESID 3 (T): -5.395 -0.419 ----- 0.786 -1.415 -0.132 RESID 4 (V): 2.513 -0.324 ----- 1.918 -0.767 -0.368 RESID 5 (R): -2.375 -0.231 ----- -0.035 1.002 -0.280 RESID 6 (Q): 0.481 ----- ----- 0.707 -2.386 0.100 RESID 7 (K): ----- -0.672 ----- -1.551 -2.458 ----- RESID 8 (G): ----- ----- ----- -0.347 ----- -0.265 RESID 9 (N): 1.138 0.202 ----- -0.855 1.420 -0.330 RESID 10 (K): 2.490 -0.153 ----- -0.147 -0.469 0.276 RESID 11 (V): 2.319 -0.129 ----- 0.312 -0.641 0.287 RESID 12 (I): 7.258 0.208 ----- -1.696 0.160 0.091 RESID 13 (K): -1.558 -0.875 ----- -0.431 -0.863 -0.185 RESID 14 (P): ----- -0.366 ----- -0.524 -0.190 ----- RESID 15 (D): -0.455 -0.192 ----- 0.039 -2.775 0.304 RESID 16 (E): 5.295 -0.076 ----- -0.374 -0.678 0.341 RESID 17 (T): -0.745 0.264 ----- -1.877 0.568 0.619 RESID 18 (R): 3.363 0.009 ----- -0.185 0.311 -0.744 RESID 19 (V): 7.869 -0.232 ----- -0.581 -0.989 0.294 RESID 20 (K): 2.073 -0.519 ----- 2.574 2.261 0.087 RESID 21 (Q): 0.821 0.300 ----- -0.271 0.018 1.342 RESID 22 (F): 8.570 0.016 ----- 1.564 -0.113 0.703 RESID 23 (L): -1.841 0.033 ----- 0.594 -0.178 1.270 RESID 24 (E): -1.218 0.325 ----- -0.447 0.133 -0.497 RESID 25 (G): -1.238 ----- ----- -0.132 ----- 0.369 RESID 26 (F): -2.720 -0.317 ----- 0.240 2.207 -0.819 RESID 27 (N): 1.085 -0.141 ----- -0.304 -1.266 0.313 RESID 28 (I): 8.602 -0.119 ----- 1.757 0.439 0.834 RESID 29 (E): 1.511 0.168 ----- -0.590 -0.317 0.636 RESID 30 (T): -1.298 0.217 ----- -1.400 1.156 0.094 RESID 31 (F): -0.171 0.441 ----- -0.050 -0.146 0.266 RESID 32 (E): -1.017 0.025 ----- -1.178 0.057 -0.530 RESID 33 (M): 0.895 0.439 ----- -1.143 -0.759 0.531 RESID 34 (V): -7.593 0.302 ----- -0.354 -0.554 0.420 RESID 35 (G): 0.884 ----- ----- -0.633 ----- -0.350 RESID 36 (T): -2.069 0.371 ----- -0.674 0.107 0.257 RESID 37 (L): -1.991 -0.181 ----- 1.122 0.916 0.057 RESID 38 (S): -0.833 0.125 ----- -0.517 -0.282 0.172 RESID 39 (N): 0.601 ----- ----- -1.124 0.214 0.235 RESID 40 (A): ----- 0.056 ----- 0.072 -0.217 ----- RESID 41 (Q): -1.890 0.108 ----- -0.070 -0.351 -0.082 RESID 42 (G): 2.872 ----- ----- -0.024 ----- 0.223 RESID 43 (T): -1.013 -1.505 ----- 7.964 1.551 -0.120 RESID 44 (F): -1.533 0.517 ----- -0.824 1.115 0.398 RESID 45 (A): -0.101 0.122 ----- -0.541 0.708 0.474 RESID 46 (L): -4.407 0.099 ----- -1.083 -0.248 -0.302 RESID 47 (V): -1.292 0.381 ----- -0.372 -1.438 0.235 RESID 48 (K): 4.416 0.376 ----- 0.710 -0.987 1.129 RESID 49 (G): 2.925 ----- ----- -0.955 ----- 0.125 RESID 50 (A): 2.069 -0.248 ----- -0.112 -0.424 0.071 RESID 51 (G): 1.961 ----- ----- 0.254 ----- 0.196 RESID 52 (G): 2.214 ----- ----- 0.133 ----- -0.213 RESID 53 (V): 4.878 -0.071 ----- 1.389 -1.099 -0.384 RESID 54 (H): 4.777 -0.449 ----- 1.185 1.190 0.328 RESID 55 (R): 0.289 -0.381 ----- 0.457 -1.905 0.265 RESID 56 (V): 6.267 -0.331 ----- 1.006 -0.108 0.527 RESID 57 (R): 3.379 0.121 ----- -0.324 2.024 0.966 RESID 58 (V): 0.165 -0.282 ----- 0.182 0.408 -0.170 RESID 59 (G): 1.540 ----- ----- 0.108 ----- 0.472 RESID 60 (D): -0.734 0.229 ----- -0.357 -0.261 -0.277 RESID 61 (Y): -0.884 0.066 ----- -0.077 0.374 -0.534 RESID 62 (L): -2.093 -0.651 ----- -0.603 -0.448 0.609 RESID 63 (G): -0.785 ----- ----- -0.903 ----- -0.270 RESID 64 (R): -7.029 0.097 ----- 0.682 0.306 0.043 RESID 65 (N): 4.223 0.705 ----- 0.589 0.451 1.500 RESID 66 (D): 0.033 -0.408 ----- -0.453 0.873 1.609 RESID 67 (G): -5.903 ----- ----- 3.224 ----- -0.948 RESID 68 (K): 3.880 -0.851 ----- -0.283 -0.258 -0.671 RESID 69 (V): 2.377 0.128 ----- 1.127 0.095 0.930 RESID 70 (V): -2.024 0.050 ----- -0.754 -0.993 0.299 RESID 71 (G): 1.178 ----- ----- 1.890 ----- -0.423 RESID 72 (I): 0.794 0.182 ----- 0.665 2.829 -0.023 RESID 73 (S): 0.203 -0.175 ----- -0.244 0.958 -0.012 RESID 74 (E): -2.414 -0.178 ----- -1.627 -1.207 -0.159 RESID 75 (G): -2.885 ----- ----- 0.182 ----- -0.087 RESID 76 (K): 2.563 0.310 ----- 1.501 0.723 0.166 RESID 77 (I): -0.590 -0.046 ----- 1.076 1.254 0.144 RESID 78 (D): -2.005 0.009 ----- -0.386 1.281 0.597 RESID 79 (V): 7.529 0.105 ----- -0.508 -0.054 0.013 RESID 80 (I): 3.063 0.096 ----- 1.827 1.382 -0.032 RESID 81 (E): -0.913 -0.356 ----- 1.540 -1.298 -0.254 RESID 82 (I): 0.773 -0.151 ----- 1.743 -0.767 -0.203 RESID 83 (V): 1.514 0.097 ----- -0.779 -1.127 0.189 RESID 84 (P): ----- -0.073 ----- -0.455 -0.522 ----- RESID 85 (D): 0.022 -0.005 ----- -2.153 -1.069 -0.420 RESID 86 (G): 1.797 ----- ----- -0.386 ----- -0.434 RESID 87 (E): 0.522 -0.005 ----- -0.875 -0.370 0.226 RESID 88 (G): 1.054 ----- ----- 0.143 ----- 0.496 RESID 89 (N): 3.246 0.080 ----- -1.240 -1.514 0.708 RESID 90 (W): 1.694 -0.289 ----- 0.397 0.413 0.127 RESID 91 (L): 1.218 0.042 ----- 0.116 -1.645 0.410 RESID 92 (E): -1.240 0.180 ----- -1.047 1.158 -0.087 RESID 93 (R): 3.621 0.280 ----- -0.261 2.208 0.686 RESID 94 (P): ----- 0.468 ----- -0.699 0.935 ----- RESID 95 (R): -5.183 -0.078 ----- -0.308 -0.536 0.298 RESID 96 (S): -0.267 0.356 ----- -0.713 0.790 0.231 RESID 97 (L): -1.228 0.194 ----- 1.106 1.673 0.019 RESID 98 (T): -0.634 0.386 ----- -0.509 0.524 0.202 RESID 99 (L): 1.988 0.029 ----- -0.377 0.306 -0.118 RESID 100 (K): 2.393 0.222 ----- -1.031 0.238 0.340 RESID 101 (E): -1.675 -0.271 ----- -0.885 0.206 -0.568 RESID 102 (R): 2.133 -0.167 ----- -0.154 -0.111 0.170 RESID 103 (S): 2.673 -0.248 ----- 0.400 -0.076 0.046 RESID 104 (L): -3.659 -0.286 ----- 0.612 -1.718 -0.202 RESID 105 (E): 1.777 -0.343 ----- 1.825 -1.426 -0.333 RESID 106 (H): 3.634 ----- ----- 0.016 4.184 0.050 RESID 107 (H): ----- -0.346 ----- 0.472 -0.314 ----- RESID 108 (H): 3.193 ----- ----- 0.316 -0.118 -0.728 DATA CS_STAT_INFO N RMS: 3.157 ppm Count: 99 Average Difference: -0.704 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 117 Average Difference: 0.014 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 107 Average Difference: -0.066 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.157 ppm Count: 93 Average Difference: -0.011 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 100 Average Difference: -0.129 +/- 0.483 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.741 -0.366 RESID 2 (L): CA 55.350 55.350 54.113 1.237 RESID 2 (L): CB 42.048 42.048 42.548 -0.500 RESID 3 (T): N 114.937 114.937 114.063 0.874 RESID 3 (T): HA 4.205 4.205 4.444 -0.239 RESID 3 (T): CA 62.493 62.493 62.061 0.432 RESID 3 (T): CB 69.391 69.391 70.060 -0.669 RESID 3 (T): H 8.316 8.316 8.220 0.096 RESID 4 (V): N 122.438 122.438 122.668 -0.230 RESID 4 (V): HA 4.068 4.068 3.941 0.127 RESID 4 (V): CA 62.493 62.493 63.410 -0.917 RESID 4 (V): CB 32.358 32.358 32.056 0.302 RESID 4 (V): H 7.953 7.953 8.211 -0.258 RESID 5 (R): N 124.781 124.781 117.814 6.967 RESID 5 (R): HA 4.350 4.350 3.956 0.394 RESID 5 (R): CA 55.842 55.842 56.667 -0.825 RESID 5 (R): CB 30.643 30.643 28.062 2.581 RESID 5 (R): H 8.319 8.319 8.347 -0.028 RESID 6 (Q): N 121.656 121.656 118.642 3.014 RESID 6 (Q): CA 55.842 55.842 56.547 -0.705 RESID 6 (Q): CB 29.189 29.189 29.441 -0.252 RESID 6 (Q): H 8.373 8.373 7.989 0.384 RESID 7 (K): HA 3.809 3.809 4.460 -0.651 RESID 7 (K): CA 54.832 54.832 55.344 -0.513 RESID 7 (K): CB 30.063 30.063 33.624 -3.561 RESID 8 (G): CA 44.729 44.729 44.549 0.180 RESID 8 (G): H 8.407 8.407 8.426 -0.019 RESID 9 (N): N 118.812 118.812 119.062 -0.250 RESID 9 (N): HA 4.716 4.716 4.546 0.170 RESID 9 (N): CA 52.883 52.883 53.910 -1.027 RESID 9 (N): CB 38.892 38.892 37.802 1.090 RESID 9 (N): H 8.337 8.337 8.404 -0.067 RESID 10 (K): N 122.131 122.131 123.934 -1.803 RESID 10 (K): HA 4.332 4.332 4.554 -0.222 RESID 10 (K): CA 55.970 55.970 55.426 0.544 RESID 10 (K): CB 32.574 32.574 34.666 -2.092 RESID 10 (K): H 8.253 8.253 8.448 -0.195 RESID 11 (V): N 123.026 123.026 118.559 4.467 RESID 11 (V): HA 4.136 4.136 4.557 -0.421 RESID 11 (V): CA 62.005 62.005 61.260 0.745 RESID 11 (V): CB 32.822 32.822 32.869 -0.047 RESID 11 (V): H 8.428 8.428 8.440 -0.012 RESID 12 (I): N 127.174 127.174 122.964 4.210 RESID 12 (I): HA 4.104 4.104 4.324 -0.220 RESID 12 (I): CA 60.002 60.002 60.981 -0.979 RESID 12 (I): CB 37.733 37.733 37.697 0.036 RESID 12 (I): H 8.345 8.345 8.268 0.077 RESID 13 (K): N 122.906 122.906 125.167 -2.261 RESID 13 (K): HA 3.817 3.817 4.504 -0.687 RESID 13 (K): CA 53.957 53.957 54.587 -0.630 RESID 13 (K): CB 32.517 32.517 31.845 0.672 RESID 13 (K): H 7.662 7.662 8.212 -0.550 RESID 14 (P): HA 3.925 3.925 4.384 -0.459 RESID 14 (P): CA 62.537 62.537 62.307 0.230 RESID 14 (P): CB 31.593 31.593 32.235 -0.642 RESID 15 (D): N 121.969 121.969 120.813 1.156 RESID 15 (D): HA 4.523 4.523 4.778 -0.255 RESID 15 (D): CA 52.974 52.974 53.199 -0.225 RESID 15 (D): CB 40.470 40.470 40.306 0.164 RESID 15 (D): H 8.607 8.607 8.386 0.221 RESID 16 (E): N 126.813 126.813 121.936 4.877 RESID 16 (E): HA 4.192 4.192 4.000 0.192 RESID 16 (E): CA 57.651 57.651 58.973 -1.322 RESID 16 (E): CB 29.207 29.207 29.878 -0.671 RESID 16 (E): H 9.032 9.032 8.605 0.427 RESID 17 (T): N 110.875 110.875 108.915 1.960 RESID 17 (T): HA 4.313 4.313 4.129 0.184 RESID 17 (T): CA 61.660 61.660 63.138 -1.478 RESID 17 (T): CB 69.392 69.392 69.245 0.147 RESID 17 (T): H 8.453 8.453 8.206 0.247 RESID 18 (R): N 124.313 124.313 121.681 2.632 RESID 18 (R): HA 4.107 4.107 4.475 -0.368 RESID 18 (R): CA 55.933 55.933 55.497 0.436 RESID 18 (R): CB 31.021 31.021 31.811 -0.790 RESID 18 (R): H 6.969 6.969 7.498 -0.529 RESID 19 (V): N 127.750 127.750 120.400 7.350 RESID 19 (V): HA 3.793 3.793 4.204 -0.411 RESID 19 (V): CA 62.530 62.530 61.053 1.477 RESID 19 (V): CB 31.021 31.021 33.666 -2.645 RESID 19 (V): H 8.494 8.494 8.387 0.107 RESID 20 (K): N 129.005 129.005 124.557 4.448 RESID 20 (K): HA 4.082 4.082 4.454 -0.372 RESID 20 (K): CA 56.797 56.797 56.985 -0.188 RESID 20 (K): CB 33.025 33.025 32.927 0.098 RESID 20 (K): H 8.406 8.406 8.405 0.001 RESID 21 (Q): N 122.125 122.125 116.816 5.309 RESID 21 (Q): HA 4.431 4.431 4.572 -0.141 RESID 21 (Q): CA 56.697 56.697 55.112 1.585 RESID 21 (Q): CB 29.207 29.207 30.874 -1.667 RESID 21 (Q): H 9.783 9.783 7.722 2.061 RESID 22 (F): N 126.785 126.785 120.418 6.367 RESID 22 (F): HA 4.292 4.292 4.479 -0.187 RESID 22 (F): CA 61.906 61.906 60.142 1.764 RESID 22 (F): CB 39.105 39.105 39.287 -0.182 RESID 22 (F): H 9.214 9.214 8.651 0.563 RESID 23 (L): N 115.846 115.846 118.390 -2.544 RESID 23 (L): HA 4.120 4.120 4.053 0.067 RESID 23 (L): CA 56.358 56.358 55.807 0.551 RESID 23 (L): CB 40.097 40.097 40.599 -0.501 RESID 23 (L): H 9.173 9.173 8.127 1.046 RESID 24 (E): N 117.032 117.032 117.883 -0.851 RESID 24 (E): HA 4.811 4.811 4.458 0.353 RESID 24 (E): CA 56.655 56.655 57.603 -0.948 RESID 24 (E): CB 29.298 29.298 29.391 -0.093 RESID 24 (E): H 7.789 7.789 8.422 -0.633 RESID 25 (G): N 105.050 105.050 106.087 -1.037 RESID 25 (G): CA 44.407 44.407 44.695 -0.288 RESID 25 (G): H 7.640 7.640 7.653 -0.013 RESID 26 (F): N 115.467 115.467 117.930 -2.463 RESID 26 (F): HA 4.504 4.504 4.722 -0.218 RESID 26 (F): CA 55.527 55.527 55.730 -0.203 RESID 26 (F): CB 43.117 43.117 41.525 1.592 RESID 26 (F): H 6.508 6.508 7.594 -1.086 RESID 27 (N): N 118.006 118.006 117.351 0.655 RESID 27 (N): HA 4.488 4.488 4.485 0.003 RESID 27 (N): CA 53.029 53.029 54.865 -1.836 RESID 27 (N): CB 37.718 37.718 38.810 -1.093 RESID 27 (N): H 8.788 8.788 8.644 0.144 RESID 28 (I): N 129.126 129.126 122.083 7.043 RESID 28 (I): HA 3.688 3.688 4.030 -0.342 RESID 28 (I): CA 63.907 63.907 62.022 1.885 RESID 28 (I): CB 39.043 39.043 38.577 0.466 RESID 28 (I): H 9.557 9.557 8.291 1.266 RESID 29 (E): N 120.068 120.068 118.847 1.221 RESID 29 (E): HA 4.229 4.229 4.138 0.091 RESID 29 (E): CA 58.347 58.347 58.329 0.018 RESID 29 (E): CB 28.129 28.129 29.431 -1.302 RESID 29 (E): H 9.064 9.064 8.646 0.418 RESID 30 (T): N 109.404 109.404 110.728 -1.324 RESID 30 (T): HA 4.303 4.303 3.988 0.315 RESID 30 (T): CA 62.079 62.079 63.224 -1.145 RESID 30 (T): CB 69.583 69.583 68.692 0.891 RESID 30 (T): H 7.789 7.789 7.837 -0.048 RESID 31 (F): N 120.250 120.250 120.244 0.006 RESID 31 (F): HA 5.426 5.426 4.877 0.549 RESID 31 (F): CA 55.456 55.456 55.760 -0.304 RESID 31 (F): CB 39.993 39.993 40.181 -0.188 RESID 31 (F): H 7.236 7.236 7.056 0.180 RESID 32 (E): N 118.531 118.531 120.160 -1.629 RESID 32 (E): HA 4.787 4.787 4.710 0.077 RESID 32 (E): CA 53.929 53.929 54.973 -1.044 RESID 32 (E): CB 33.693 33.693 32.396 1.297 RESID 32 (E): H 8.644 8.644 8.774 -0.130 RESID 33 (M): N 127.438 127.438 126.760 0.678 RESID 33 (M): HA 4.643 4.643 4.201 0.442 RESID 33 (M): CA 56.411 56.411 57.392 -0.981 RESID 33 (M): CB 32.050 32.050 33.092 -1.042 RESID 33 (M): H 9.679 9.679 9.218 0.461 RESID 34 (V): N 119.176 119.176 126.937 -7.761 RESID 34 (V): HA 4.774 4.774 4.429 0.345 RESID 34 (V): CA 60.996 60.996 61.365 -0.369 RESID 34 (V): CB 32.849 32.849 33.623 -0.774 RESID 34 (V): H 8.897 8.897 8.672 0.225 RESID 35 (G): N 108.249 108.249 107.630 0.619 RESID 35 (G): CA 45.184 45.184 45.644 -0.460 RESID 35 (G): H 7.589 7.589 7.906 -0.317 RESID 36 (T): N 110.562 110.562 112.602 -2.040 RESID 36 (T): HA 5.088 5.088 4.658 0.430 RESID 36 (T): CA 60.060 60.060 60.642 -0.581 RESID 36 (T): CB 72.335 72.335 71.752 0.583 RESID 36 (T): H 8.300 8.300 8.102 0.198 RESID 37 (L): N 122.334 122.334 125.454 -3.120 RESID 37 (L): HA 4.705 4.705 4.970 -0.265 RESID 37 (L): CA 54.521 54.521 53.653 0.868 RESID 37 (L): CB 46.315 46.315 45.673 0.642 RESID 37 (L): H 8.886 8.886 9.011 -0.125 RESID 38 (S): N 119.156 119.156 118.662 0.494 RESID 38 (S): HA 5.489 5.489 5.553 -0.064 RESID 38 (S): CA 56.819 56.819 57.306 -0.487 RESID 38 (S): CB 64.655 64.655 65.280 -0.625 RESID 38 (S): H 8.694 8.694 8.514 0.180 RESID 39 (N): N 124.156 124.156 122.205 1.951 RESID 39 (N): CA 51.804 51.804 52.946 -1.142 RESID 39 (N): CB 38.863 38.863 39.233 -0.371 RESID 39 (N): H 9.068 9.068 8.936 0.132 RESID 40 (A): HA 4.167 4.167 4.112 0.055 RESID 40 (A): CA 54.726 54.726 54.621 0.105 RESID 40 (A): CB 18.211 18.211 18.333 -0.122 RESID 41 (Q): N 114.937 114.937 117.005 -2.068 RESID 41 (Q): HA 4.350 4.350 4.192 0.158 RESID 41 (Q): CA 56.695 56.695 57.213 -0.518 RESID 41 (Q): CB 28.988 28.988 29.765 -0.777 RESID 41 (Q): H 8.399 8.399 8.245 0.154 RESID 42 (G): N 108.502 108.502 105.914 2.588 RESID 42 (G): CA 44.571 44.571 44.392 0.178 RESID 42 (G): H 7.892 7.892 8.090 -0.198 RESID 43 (T): N 116.344 116.344 115.422 0.922 RESID 43 (T): HA 3.749 3.749 5.084 -1.335 RESID 43 (T): CA 69.834 69.834 60.526 9.307 RESID 43 (T): CB 70.316 70.316 70.456 -0.140 RESID 43 (T): H 7.762 7.762 7.803 -0.041 RESID 44 (F): N 123.688 123.688 123.825 -0.137 RESID 44 (F): HA 5.106 5.106 4.803 0.303 RESID 44 (F): CA 55.547 55.547 56.232 -0.685 RESID 44 (F): CB 41.905 41.905 43.212 -1.307 RESID 44 (F): H 9.283 9.283 9.200 0.083 RESID 45 (A): N 122.438 122.438 123.368 -0.930 RESID 45 (A): HA 4.951 4.951 4.869 0.082 RESID 45 (A): CA 50.110 50.110 50.569 -0.459 RESID 45 (A): CB 21.637 21.637 21.487 0.150 RESID 45 (A): H 9.579 9.579 9.286 0.293 RESID 46 (L): N 121.500 121.500 124.983 -3.483 RESID 46 (L): HA 5.143 5.143 5.425 -0.282 RESID 46 (L): CA 52.982 52.982 53.631 -0.649 RESID 46 (L): CB 42.418 42.418 43.310 -0.893 RESID 46 (L): H 8.472 8.472 8.939 -0.467 RESID 47 (V): N 122.125 122.125 122.907 -0.782 RESID 47 (V): HA 4.915 4.915 4.568 0.347 RESID 47 (V): CA 59.423 59.423 59.101 0.322 RESID 47 (V): CB 34.828 34.828 35.675 -0.847 RESID 47 (V): H 9.175 9.175 8.910 0.265 RESID 48 (K): N 129.000 129.000 123.938 5.062 RESID 48 (K): HA 5.198 5.198 5.035 0.163 RESID 48 (K): CA 54.726 54.726 53.906 0.820 RESID 48 (K): CB 35.033 35.033 35.551 -0.518 RESID 48 (K): H 9.675 9.675 8.392 1.283 RESID 49 (G): N 113.844 113.844 111.370 2.474 RESID 49 (G): CA 44.876 44.876 45.532 -0.656 RESID 49 (G): H 8.792 8.792 8.206 0.586 RESID 50 (A): N 123.844 123.844 123.977 -0.133 RESID 50 (A): HA 3.452 3.452 3.944 -0.492 RESID 50 (A): CA 52.982 52.982 53.434 -0.452 RESID 50 (A): CB 16.950 16.950 16.756 0.194 RESID 50 (A): H 8.963 8.963 8.605 0.358 RESID 51 (G): N 105.406 105.406 110.711 -5.305 RESID 51 (G): CA 45.544 45.544 44.895 0.649 RESID 51 (G): H 8.582 8.582 8.471 0.111 RESID 52 (G): N 108.644 108.644 109.677 -1.033 RESID 52 (G): CA 45.149 45.149 45.048 0.101 RESID 52 (G): H 7.692 7.692 8.317 -0.625 RESID 53 (V): N 121.656 121.656 120.625 1.031 RESID 53 (V): HA 4.587 4.587 4.667 -0.080 RESID 53 (V): CA 61.745 61.745 59.753 1.992 RESID 53 (V): CB 32.967 32.967 33.876 -0.909 RESID 53 (V): H 7.928 7.928 8.081 -0.153 RESID 54 (H): N 128.219 128.219 123.593 4.626 RESID 54 (H): HA 4.623 4.623 5.014 -0.391 RESID 54 (H): CA 54.866 54.866 54.091 0.775 RESID 54 (H): CB 34.303 34.303 33.016 1.287 RESID 54 (H): H 9.188 9.188 8.829 0.359 RESID 55 (R): N 122.125 122.125 123.432 -1.307 RESID 55 (R): HA 5.027 5.027 5.340 -0.313 RESID 55 (R): CA 55.284 55.284 54.858 0.426 RESID 55 (R): CB 30.757 30.757 32.093 -1.335 RESID 55 (R): H 8.816 8.816 8.604 0.212 RESID 56 (V): N 124.229 124.229 117.270 6.959 RESID 56 (V): HA 4.708 4.708 4.932 -0.224 RESID 56 (V): CA 60.682 60.682 60.162 0.520 RESID 56 (V): CB 35.467 35.467 35.989 -0.522 RESID 56 (V): H 9.444 9.444 9.029 0.415 RESID 57 (R): N 124.554 124.554 123.120 1.434 RESID 57 (R): HA 4.823 4.823 4.666 0.157 RESID 57 (R): CA 53.324 53.324 53.966 -0.642 RESID 57 (R): CB 33.985 33.985 32.642 1.343 RESID 57 (R): H 9.124 9.124 7.973 1.151 RESID 58 (V): N 120.250 120.250 120.131 0.119 RESID 58 (V): HA 3.355 3.355 3.507 -0.152 RESID 58 (V): CA 65.446 65.446 65.259 0.187 RESID 58 (V): CB 30.932 30.932 31.838 -0.906 RESID 58 (V): H 8.327 8.327 8.135 0.192 RESID 59 (G): N 117.437 117.437 116.102 1.335 RESID 59 (G): CA 44.575 44.575 44.434 0.141 RESID 59 (G): H 9.097 9.097 8.599 0.498 RESID 60 (D): N 121.031 121.031 122.507 -1.476 RESID 60 (D): HA 4.951 4.951 4.566 0.385 RESID 60 (D): CA 54.342 54.342 55.757 -1.415 RESID 60 (D): CB 41.758 41.758 41.617 0.141 RESID 60 (D): H 7.800 7.800 8.011 -0.211 RESID 61 (Y): N 115.406 115.406 115.361 0.045 RESID 61 (Y): HA 5.590 5.590 5.337 0.253 RESID 61 (Y): CA 56.792 56.792 56.895 -0.103 RESID 61 (Y): CB 42.570 42.570 42.703 -0.133 RESID 61 (Y): H 7.834 7.834 8.330 -0.496 RESID 62 (L): N 117.750 117.750 115.464 2.286 RESID 62 (L): HA 4.301 4.301 4.879 -0.578 RESID 62 (L): CA 53.997 53.997 54.390 -0.393 RESID 62 (L): CB 46.770 46.770 45.470 1.300 RESID 62 (L): H 9.362 9.362 8.807 0.555 RESID 63 (G): N 107.303 107.303 107.200 0.103 RESID 63 (G): CA 44.288 44.288 45.540 -1.252 RESID 63 (G): H 7.945 7.945 8.127 -0.182 RESID 64 (R): N 113.687 113.687 120.216 -6.529 RESID 64 (R): HA 4.441 4.441 4.370 0.071 RESID 64 (R): CA 57.269 57.269 57.150 0.119 RESID 64 (R): CB 30.746 30.746 30.565 0.181 RESID 64 (R): H 8.424 8.424 8.495 -0.071 RESID 65 (N): N 121.626 121.626 117.139 4.487 RESID 65 (N): HA 5.499 5.499 4.813 0.686 RESID 65 (N): CA 53.356 53.356 52.764 0.591 RESID 65 (N): CB 39.516 39.516 38.190 1.326 RESID 65 (N): H 9.529 9.529 7.980 1.549 RESID 66 (D): N 116.656 116.656 117.432 -0.776 RESID 66 (D): HA 3.899 3.899 4.295 -0.396 RESID 66 (D): CA 54.788 54.788 55.415 -0.627 RESID 66 (D): CB 39.420 39.420 39.054 0.366 RESID 66 (D): H 9.397 9.397 7.878 1.519 RESID 67 (G): N 100.587 100.587 105.697 -5.110 RESID 67 (G): CA 48.011 48.011 45.312 2.699 RESID 67 (G): H 7.424 7.424 8.283 -0.859 RESID 68 (K): N 130.952 130.952 127.461 3.491 RESID 68 (K): HA 3.848 3.848 4.774 -0.926 RESID 68 (K): CA 54.979 54.979 55.080 -0.101 RESID 68 (K): CB 34.457 34.457 35.057 -0.600 RESID 68 (K): H 8.121 8.121 8.672 -0.551 RESID 69 (V): N 126.813 126.813 126.243 0.570 RESID 69 (V): HA 4.112 4.112 3.862 0.250 RESID 69 (V): CA 63.283 63.283 63.937 -0.654 RESID 69 (V): CB 30.734 30.734 31.085 -0.351 RESID 69 (V): H 9.113 9.113 8.376 0.737 RESID 70 (V): N 122.594 122.594 123.426 -0.832 RESID 70 (V): HA 4.605 4.605 4.575 0.030 RESID 70 (V): CA 60.897 60.897 61.645 -0.748 RESID 70 (V): CB 32.643 32.643 33.458 -0.815 RESID 70 (V): H 8.968 8.968 8.482 0.486 RESID 71 (G): N 110.562 110.562 109.585 0.977 RESID 71 (G): CA 46.199 46.199 44.350 1.849 RESID 71 (G): H 7.638 7.638 7.975 -0.337 RESID 72 (I): N 123.063 123.063 122.251 0.812 RESID 72 (I): HA 4.459 4.459 4.281 0.178 RESID 72 (I): CA 61.374 61.374 60.704 0.670 RESID 72 (I): CB 42.381 42.381 39.243 3.138 RESID 72 (I): H 8.404 8.404 8.420 -0.016 RESID 73 (S): N 123.531 123.531 123.241 0.290 RESID 73 (S): HA 4.723 4.723 4.768 -0.045 RESID 73 (S): CA 56.220 56.220 56.788 -0.568 RESID 73 (S): CB 65.450 65.450 64.176 1.274 RESID 73 (S): H 8.801 8.801 8.715 0.086 RESID 74 (E): N 116.656 116.656 117.957 -1.301 RESID 74 (E): HA 4.304 4.304 4.336 -0.032 RESID 74 (E): CA 55.730 55.730 56.939 -1.209 RESID 74 (E): CB 29.102 29.102 30.352 -1.250 RESID 74 (E): H 8.537 8.537 8.480 0.057 RESID 75 (G): N 102.989 102.989 106.337 -3.348 RESID 75 (G): CA 45.018 45.018 44.993 0.025 RESID 75 (G): H 8.124 8.124 8.024 0.100 RESID 76 (K): N 120.094 120.094 117.498 2.596 RESID 76 (K): HA 5.261 5.261 4.995 0.266 RESID 76 (K): CA 56.601 56.601 55.558 1.043 RESID 76 (K): CB 35.411 35.411 34.506 0.905 RESID 76 (K): H 7.546 7.546 7.612 -0.066 RESID 77 (I): N 121.344 121.344 121.355 -0.011 RESID 77 (I): HA 4.550 4.550 4.557 -0.007 RESID 77 (I): CA 59.847 59.847 60.425 -0.578 RESID 77 (I): CB 41.616 41.616 40.997 0.619 RESID 77 (I): H 8.776 8.776 8.406 0.370 RESID 78 (D): N 126.813 126.813 129.581 -2.768 RESID 78 (D): HA 5.201 5.201 5.028 0.173 RESID 78 (D): CA 54.120 54.120 54.856 -0.736 RESID 78 (D): CB 42.952 42.952 41.487 1.465 RESID 78 (D): H 8.964 8.964 8.293 0.671 RESID 79 (V): N 124.156 124.156 117.182 6.974 RESID 79 (V): HA 5.179 5.179 5.103 0.076 RESID 79 (V): CA 59.274 59.274 59.530 -0.256 RESID 79 (V): CB 36.079 36.079 36.406 -0.327 RESID 79 (V): H 9.060 9.060 9.086 -0.026 RESID 80 (I): N 126.656 126.656 122.650 4.006 RESID 80 (I): HA 4.495 4.495 4.695 -0.200 RESID 80 (I): CA 61.183 61.183 58.875 2.308 RESID 80 (I): CB 39.287 39.287 38.474 0.813 RESID 80 (I): H 8.812 8.812 8.955 -0.143 RESID 81 (E): N 126.656 126.656 127.759 -1.103 RESID 81 (E): HA 4.622 4.622 5.124 -0.502 RESID 81 (E): CA 55.074 55.074 54.735 0.339 RESID 81 (E): CB 32.643 32.643 33.222 -0.579 RESID 81 (E): H 8.283 8.283 8.686 -0.403 RESID 82 (I): N 120.094 120.094 119.830 0.264 RESID 82 (I): HA 5.033 5.033 5.253 -0.220 RESID 82 (I): CA 60.228 60.228 58.408 1.820 RESID 82 (I): CB 39.038 39.038 39.709 -0.671 RESID 82 (I): H 8.252 8.252 8.506 -0.254 RESID 83 (V): N 120.094 120.094 125.292 -5.198 RESID 83 (V): HA 5.222 5.222 4.867 0.355 RESID 83 (V): CA 57.223 57.223 57.798 -0.575 RESID 83 (V): CB 33.593 33.593 36.179 -2.587 RESID 83 (V): H 9.201 9.201 9.061 0.140 RESID 84 (P): HA 4.375 4.375 3.870 0.505 RESID 84 (P): CA 62.042 62.042 62.711 -0.669 RESID 84 (P): CB 31.857 31.857 31.893 -0.036 RESID 85 (D): N 120.250 120.250 121.891 -1.641 RESID 85 (D): HA 4.505 4.505 4.494 0.011 RESID 85 (D): CA 52.497 52.497 53.932 -1.435 RESID 85 (D): CB 41.234 41.234 41.656 -0.422 RESID 85 (D): H 8.083 8.083 8.300 -0.217 RESID 86 (G): N 109.156 109.156 107.538 1.618 RESID 86 (G): CA 45.052 45.052 44.989 0.063 RESID 86 (G): H 8.160 8.160 8.211 -0.051 RESID 87 (E): N 120.719 120.719 122.211 -1.492 RESID 87 (E): HA 4.441 4.441 4.337 0.104 RESID 87 (E): CA 54.979 54.979 56.234 -1.255 RESID 87 (E): CB 30.162 30.162 30.184 -0.022 RESID 87 (E): H 8.663 8.663 8.746 -0.083 RESID 88 (G): N 109.312 109.312 106.284 3.028 RESID 88 (G): CA 44.765 44.765 44.478 0.287 RESID 88 (G): H 8.417 8.417 8.123 0.294 RESID 89 (N): N 119.625 119.625 120.174 -0.549 RESID 89 (N): HA 4.997 4.997 4.904 0.093 RESID 89 (N): CA 50.970 50.970 52.621 -1.651 RESID 89 (N): CB 40.088 40.088 39.494 0.594 RESID 89 (N): H 8.331 8.331 7.941 0.390 RESID 90 (W): N 121.188 121.188 121.025 0.163 RESID 90 (W): HA 5.161 5.161 5.025 0.136 RESID 90 (W): CA 56.770 56.770 56.847 -0.077 RESID 90 (W): CB 32.261 32.261 31.238 1.023 RESID 90 (W): H 8.538 8.538 8.531 0.007 RESID 91 (L): N 121.031 121.031 120.463 0.568 RESID 91 (L): HA 4.815 4.815 4.815 0.000 RESID 91 (L): CA 53.356 53.356 52.869 0.487 RESID 91 (L): CB 45.243 45.243 46.536 -1.293 RESID 91 (L): H 9.518 9.518 8.920 0.598 RESID 92 (E): N 119.156 119.156 121.447 -2.291 RESID 92 (E): HA 5.052 5.052 4.967 0.085 RESID 92 (E): CA 55.360 55.360 56.278 -0.918 RESID 92 (E): CB 31.402 31.402 30.578 0.824 RESID 92 (E): H 8.490 8.490 8.623 -0.133 RESID 93 (R): N 124.938 124.938 122.725 2.213 RESID 93 (R): HA 5.064 5.064 4.816 0.248 RESID 93 (R): CA 52.694 52.694 52.912 -0.218 RESID 93 (R): CB 34.161 34.161 31.516 2.645 RESID 93 (R): H 9.283 9.283 8.872 0.411 RESID 94 (P): HA 5.243 5.243 4.489 0.754 RESID 94 (P): CA 62.253 62.253 63.158 -0.906 RESID 94 (P): CB 32.574 32.574 31.496 1.078 RESID 95 (R): N 120.416 120.416 124.382 -3.966 RESID 95 (R): HA 4.696 4.696 4.806 -0.110 RESID 95 (R): CA 54.623 54.623 53.828 0.795 RESID 95 (R): CB 33.392 33.392 33.854 -0.462 RESID 95 (R): H 9.115 9.115 8.796 0.319 RESID 96 (S): N 115.719 115.719 113.047 2.672 RESID 96 (S): HA 5.781 5.781 5.261 0.520 RESID 96 (S): CA 56.824 56.824 56.949 -0.125 RESID 96 (S): CB 65.906 65.906 65.257 0.649 RESID 96 (S): H 8.676 8.676 8.359 0.317 RESID 97 (L): N 126.188 126.188 124.746 1.442 RESID 97 (L): HA 4.873 4.873 4.784 0.089 RESID 97 (L): CA 55.034 55.034 53.616 1.418 RESID 97 (L): CB 42.931 42.931 41.827 1.104 RESID 97 (L): H 9.030 9.030 8.841 0.189 RESID 98 (T): N 113.687 113.687 114.273 -0.586 RESID 98 (T): HA 4.869 4.869 4.438 0.431 RESID 98 (T): CA 60.265 60.265 61.205 -0.939 RESID 98 (T): CB 70.650 70.650 69.945 0.705 RESID 98 (T): H 8.410 8.410 8.313 0.097 RESID 99 (L): N 126.344 126.344 124.898 1.446 RESID 99 (L): HA 4.085 4.085 4.049 0.036 RESID 99 (L): CA 55.771 55.771 56.091 -0.320 RESID 99 (L): CB 43.053 43.053 42.290 0.763 RESID 99 (L): H 7.806 7.806 8.298 -0.492 RESID 100 (K): N 128.063 128.063 127.714 0.349 RESID 100 (K): HA 4.395 4.395 4.235 0.160 RESID 100 (K): CA 55.915 55.915 56.586 -0.671 RESID 100 (K): CB 33.060 33.060 33.247 -0.187 RESID 100 (K): H 8.816 8.816 7.840 0.976 RESID 101 (E): N 123.531 123.531 123.261 0.270 RESID 101 (E): HA 3.989 3.989 4.330 -0.341 RESID 101 (E): CA 55.970 55.970 55.104 0.866 RESID 101 (E): CB 30.589 30.589 30.617 -0.028 RESID 101 (E): H 8.323 8.323 8.497 -0.174 RESID 102 (R): N 122.965 122.965 125.224 -2.259 RESID 102 (R): HA 4.367 4.367 4.117 0.250 RESID 102 (R): CA 55.774 55.774 56.835 -1.061 RESID 102 (R): CB 30.559 30.559 29.908 0.651 RESID 102 (R): H 8.414 8.414 8.601 -0.187 RESID 103 (S): N 117.435 117.435 115.630 1.805 RESID 103 (S): HA 4.431 4.431 4.537 -0.106 RESID 103 (S): CA 58.079 58.079 57.044 1.035 RESID 103 (S): CB 63.554 63.554 65.717 -2.163 RESID 103 (S): H 8.423 8.423 8.148 0.275 RESID 104 (L): N 124.423 124.423 122.469 1.954 RESID 104 (L): HA 4.324 4.324 4.610 -0.286 RESID 104 (L): CA 55.124 55.124 55.009 0.115 RESID 104 (L): CB 41.989 41.989 42.739 -0.750 RESID 104 (L): H 8.369 8.369 8.456 -0.087 RESID 105 (E): N 120.875 120.875 121.301 -0.426 RESID 105 (E): HA 4.014 4.014 4.231 -0.217 RESID 105 (E): CA 57.945 57.945 55.237 2.708 RESID 105 (E): CB 29.846 29.846 31.078 -1.232 RESID 105 (E): H 8.249 8.249 8.534 -0.285 RESID 106 (H): N 120.719 120.719 117.941 2.778 RESID 106 (H): CA 56.608 56.608 55.187 1.421 RESID 106 (H): CB 32.448 32.448 30.846 1.602 RESID 106 (H): H 8.274 8.274 7.853 0.421 RESID 107 (H): HA 4.586 4.586 4.795 -0.209 RESID 107 (H): CA 55.804 55.804 55.687 0.117 RESID 107 (H): CB 30.424 30.424 31.872 -1.448 RESID 108 (H): N 125.843 125.843 119.191 6.652 RESID 108 (H): CA 57.105 57.105 55.475 1.630 RESID 108 (H): CB 30.424 30.424 32.001 -1.577 RESID 108 (H): H 7.941 7.941 8.680 -0.739 N HA C CA CB H RESID 3 (T): 0.874 -0.239 ----- 0.432 -0.669 0.096 RESID 4 (V): -0.230 0.127 ----- -0.917 0.302 -0.258 RESID 5 (R): 6.967 0.394 ----- -0.825 2.581 -0.028 RESID 6 (Q): 3.014 ----- ----- -0.705 -0.252 0.384 RESID 7 (K): ----- -0.651 ----- -0.513 -3.561 ----- RESID 8 (G): ----- ----- ----- 0.180 ----- -0.019 RESID 9 (N): -0.250 0.170 ----- -1.027 1.090 -0.067 RESID 10 (K): -1.803 -0.222 ----- 0.544 -2.092 -0.195 RESID 11 (V): 4.467 -0.421 ----- 0.745 -0.047 -0.012 RESID 12 (I): 4.210 -0.220 ----- -0.979 0.036 0.077 RESID 13 (K): -2.261 -0.687 ----- -0.630 0.672 -0.550 RESID 14 (P): ----- -0.459 ----- 0.230 -0.642 ----- RESID 15 (D): 1.156 -0.255 ----- -0.225 0.164 0.221 RESID 16 (E): 4.877 0.192 ----- -1.322 -0.671 0.427 RESID 17 (T): 1.960 0.184 ----- -1.478 0.147 0.247 RESID 18 (R): 2.632 -0.368 ----- 0.436 -0.790 -0.529 RESID 19 (V): 7.350 -0.411 ----- 1.477 -2.645 0.107 RESID 20 (K): 4.448 -0.372 ----- -0.188 0.098 0.001 RESID 21 (Q): 5.309 -0.141 ----- 1.585 -1.667 2.061 RESID 22 (F): 6.367 -0.187 ----- 1.764 -0.182 0.563 RESID 23 (L): -2.544 0.067 ----- 0.551 -0.501 1.046 RESID 24 (E): -0.851 0.353 ----- -0.948 -0.093 -0.633 RESID 25 (G): -1.037 ----- ----- -0.288 ----- -0.013 RESID 26 (F): -2.463 -0.218 ----- -0.203 1.592 -1.086 RESID 27 (N): 0.655 0.003 ----- -1.836 -1.093 0.144 RESID 28 (I): 7.043 -0.342 ----- 1.885 0.466 1.266 RESID 29 (E): 1.221 0.091 ----- 0.018 -1.302 0.418 RESID 30 (T): -1.324 0.315 ----- -1.145 0.891 -0.048 RESID 31 (F): 0.006 0.549 ----- -0.304 -0.188 0.180 RESID 32 (E): -1.629 0.077 ----- -1.044 1.297 -0.130 RESID 33 (M): 0.678 0.442 ----- -0.981 -1.042 0.461 RESID 34 (V): -7.761 0.345 ----- -0.369 -0.774 0.225 RESID 35 (G): 0.619 ----- ----- -0.460 ----- -0.317 RESID 36 (T): -2.040 0.430 ----- -0.581 0.583 0.198 RESID 37 (L): -3.120 -0.265 ----- 0.868 0.642 -0.125 RESID 38 (S): 0.494 -0.064 ----- -0.487 -0.625 0.180 RESID 39 (N): 1.951 ----- ----- -1.142 -0.371 0.132 RESID 40 (A): ----- 0.055 ----- 0.105 -0.122 ----- RESID 41 (Q): -2.068 0.158 ----- -0.518 -0.777 0.154 RESID 42 (G): 2.588 ----- ----- 0.178 ----- -0.198 RESID 43 (T): 0.922 -1.335 ----- 9.307 -0.140 -0.041 RESID 44 (F): -0.137 0.303 ----- -0.685 -1.307 0.083 RESID 45 (A): -0.930 0.082 ----- -0.459 0.150 0.293 RESID 46 (L): -3.483 -0.282 ----- -0.649 -0.893 -0.467 RESID 47 (V): -0.782 0.347 ----- 0.322 -0.847 0.265 RESID 48 (K): 5.062 0.163 ----- 0.820 -0.518 1.283 RESID 49 (G): 2.474 ----- ----- -0.656 ----- 0.586 RESID 50 (A): -0.133 -0.492 ----- -0.452 0.194 0.358 RESID 51 (G): -5.305 ----- ----- 0.649 ----- 0.111 RESID 52 (G): -1.033 ----- ----- 0.101 ----- -0.625 RESID 53 (V): 1.031 -0.080 ----- 1.992 -0.909 -0.153 RESID 54 (H): 4.626 -0.391 ----- 0.775 1.287 0.359 RESID 55 (R): -1.307 -0.313 ----- 0.426 -1.335 0.212 RESID 56 (V): 6.959 -0.224 ----- 0.520 -0.522 0.415 RESID 57 (R): 1.434 0.157 ----- -0.642 1.343 1.151 RESID 58 (V): 0.119 -0.152 ----- 0.187 -0.906 0.192 RESID 59 (G): 1.335 ----- ----- 0.141 ----- 0.498 RESID 60 (D): -1.476 0.385 ----- -1.415 0.141 -0.211 RESID 61 (Y): 0.045 0.253 ----- -0.103 -0.133 -0.496 RESID 62 (L): 2.286 -0.578 ----- -0.393 1.300 0.555 RESID 63 (G): 0.103 ----- ----- -1.252 ----- -0.182 RESID 64 (R): -6.529 0.071 ----- 0.119 0.181 -0.071 RESID 65 (N): 4.487 0.686 ----- 0.591 1.326 1.549 RESID 66 (D): -0.776 -0.396 ----- -0.627 0.366 1.519 RESID 67 (G): -5.110 ----- ----- 2.699 ----- -0.859 RESID 68 (K): 3.491 -0.926 ----- -0.101 -0.600 -0.551 RESID 69 (V): 0.570 0.250 ----- -0.654 -0.351 0.737 RESID 70 (V): -0.832 0.030 ----- -0.748 -0.815 0.486 RESID 71 (G): 0.977 ----- ----- 1.849 ----- -0.337 RESID 72 (I): 0.812 0.178 ----- 0.670 3.138 -0.016 RESID 73 (S): 0.290 -0.045 ----- -0.568 1.274 0.086 RESID 74 (E): -1.301 -0.032 ----- -1.209 -1.250 0.057 RESID 75 (G): -3.348 ----- ----- 0.025 ----- 0.100 RESID 76 (K): 2.596 0.266 ----- 1.043 0.905 -0.066 RESID 77 (I): -0.011 -0.007 ----- -0.578 0.619 0.370 RESID 78 (D): -2.768 0.173 ----- -0.736 1.465 0.671 RESID 79 (V): 6.974 0.076 ----- -0.256 -0.327 -0.026 RESID 80 (I): 4.006 -0.200 ----- 2.308 0.813 -0.143 RESID 81 (E): -1.103 -0.502 ----- 0.339 -0.579 -0.403 RESID 82 (I): 0.264 -0.220 ----- 1.820 -0.671 -0.254 RESID 83 (V): -5.198 0.355 ----- -0.575 -2.587 0.140 RESID 84 (P): ----- 0.505 ----- -0.669 -0.036 ----- RESID 85 (D): -1.641 0.011 ----- -1.435 -0.422 -0.217 RESID 86 (G): 1.618 ----- ----- 0.063 ----- -0.051 RESID 87 (E): -1.492 0.104 ----- -1.255 -0.022 -0.083 RESID 88 (G): 3.028 ----- ----- 0.287 ----- 0.294 RESID 89 (N): -0.549 0.093 ----- -1.651 0.594 0.390 RESID 90 (W): 0.163 0.136 ----- -0.077 1.023 0.007 RESID 91 (L): 0.568 0.000 ----- 0.487 -1.293 0.598 RESID 92 (E): -2.291 0.085 ----- -0.918 0.824 -0.133 RESID 93 (R): 2.213 0.248 ----- -0.218 2.645 0.411 RESID 94 (P): ----- 0.754 ----- -0.906 1.078 ----- RESID 95 (R): -3.966 -0.110 ----- 0.795 -0.462 0.319 RESID 96 (S): 2.672 0.520 ----- -0.125 0.649 0.317 RESID 97 (L): 1.442 0.089 ----- 1.418 1.104 0.189 RESID 98 (T): -0.586 0.431 ----- -0.939 0.705 0.097 RESID 99 (L): 1.446 0.036 ----- -0.320 0.763 -0.492 RESID 100 (K): 0.349 0.160 ----- -0.671 -0.187 0.976 RESID 101 (E): 0.270 -0.341 ----- 0.866 -0.028 -0.174 RESID 102 (R): -2.259 0.250 ----- -1.061 0.651 -0.187 RESID 103 (S): 1.805 -0.106 ----- 1.035 -2.163 0.275 RESID 104 (L): 1.954 -0.286 ----- 0.115 -0.750 -0.087 RESID 105 (E): -0.426 -0.217 ----- 2.708 -1.232 -0.285 RESID 106 (H): 2.778 ----- ----- 1.421 1.602 0.421 RESID 107 (H): ----- -0.209 ----- 0.117 -1.448 ----- RESID 108 (H): 6.652 ----- ----- 1.630 -1.577 -0.739 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 99 Average Difference: -0.632 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 117 Average Difference: -0.005 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 107 Average Difference: -0.073 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 93 Average Difference: 0.088 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 100 Average Difference: -0.134 +/- 0.505 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.680 -0.305 RESID 2 (L): CA 55.350 55.350 54.901 0.449 RESID 2 (L): CB 42.048 42.048 42.636 -0.588 RESID 3 (T): N 114.937 114.937 115.748 -0.811 RESID 3 (T): HA 4.205 4.205 4.531 -0.326 RESID 3 (T): CA 62.493 62.493 61.959 0.534 RESID 3 (T): CB 69.391 69.391 69.931 -0.540 RESID 3 (T): H 8.316 8.316 8.352 -0.036 RESID 4 (V): N 122.438 122.438 126.280 -3.842 RESID 4 (V): HA 4.068 4.068 4.242 -0.174 RESID 4 (V): CA 62.493 62.493 62.076 0.417 RESID 4 (V): CB 32.358 32.358 32.315 0.043 RESID 4 (V): H 7.953 7.953 8.410 -0.457 RESID 5 (R): N 124.781 124.781 128.736 -3.955 RESID 5 (R): HA 4.350 4.350 4.589 -0.239 RESID 5 (R): CA 55.842 55.842 55.799 0.043 RESID 5 (R): CB 30.643 30.643 30.074 0.569 RESID 5 (R): H 8.319 8.319 8.757 -0.438 RESID 6 (Q): N 121.656 121.656 120.830 0.826 RESID 6 (Q): CA 55.842 55.842 55.343 0.499 RESID 6 (Q): CB 29.189 29.189 32.086 -2.897 RESID 6 (Q): H 8.373 8.373 8.148 0.225 RESID 7 (K): HA 3.809 3.809 4.577 -0.768 RESID 7 (K): CA 54.832 54.832 55.820 -0.988 RESID 7 (K): CB 30.063 30.063 33.977 -3.914 RESID 8 (G): CA 44.729 44.729 44.772 -0.043 RESID 8 (G): H 8.407 8.407 8.449 -0.042 RESID 9 (N): N 118.812 118.812 120.151 -1.339 RESID 9 (N): HA 4.716 4.716 4.691 0.025 RESID 9 (N): CA 52.883 52.883 52.419 0.464 RESID 9 (N): CB 38.892 38.892 39.561 -0.669 RESID 9 (N): H 8.337 8.337 8.480 -0.143 RESID 10 (K): N 122.131 122.131 124.585 -2.454 RESID 10 (K): HA 4.332 4.332 4.480 -0.148 RESID 10 (K): CA 55.970 55.970 55.985 -0.015 RESID 10 (K): CB 32.574 32.574 31.587 0.987 RESID 10 (K): H 8.253 8.253 8.548 -0.295 RESID 11 (V): N 123.026 123.026 117.735 5.291 RESID 11 (V): HA 4.136 4.136 4.363 -0.227 RESID 11 (V): CA 62.005 62.005 59.877 2.127 RESID 11 (V): CB 32.822 32.822 34.558 -1.736 RESID 11 (V): H 8.428 8.428 7.298 1.130 RESID 12 (I): N 127.174 127.174 121.740 5.434 RESID 12 (I): HA 4.104 4.104 4.170 -0.066 RESID 12 (I): CA 60.002 60.002 62.368 -2.366 RESID 12 (I): CB 37.733 37.733 38.168 -0.435 RESID 12 (I): H 8.345 8.345 8.174 0.171 RESID 13 (K): N 122.906 122.906 123.390 -0.484 RESID 13 (K): HA 3.817 3.817 4.708 -0.891 RESID 13 (K): CA 53.957 53.957 53.802 0.155 RESID 13 (K): CB 32.517 32.517 34.026 -1.509 RESID 13 (K): H 7.662 7.662 8.205 -0.543 RESID 14 (P): HA 3.925 3.925 4.322 -0.397 RESID 14 (P): CA 62.537 62.537 62.216 0.321 RESID 14 (P): CB 31.593 31.593 31.934 -0.341 RESID 15 (D): N 121.969 121.969 121.017 0.952 RESID 15 (D): HA 4.523 4.523 4.411 0.112 RESID 15 (D): CA 52.974 52.974 54.276 -1.302 RESID 15 (D): CB 40.470 40.470 40.553 -0.083 RESID 15 (D): H 8.607 8.607 8.263 0.344 RESID 16 (E): N 126.813 126.813 122.515 4.298 RESID 16 (E): HA 4.192 4.192 4.128 0.064 RESID 16 (E): CA 57.651 57.651 57.269 0.382 RESID 16 (E): CB 29.207 29.207 30.106 -0.899 RESID 16 (E): H 9.032 9.032 8.645 0.387 RESID 17 (T): N 110.875 110.875 114.776 -3.901 RESID 17 (T): HA 4.313 4.313 4.138 0.175 RESID 17 (T): CA 61.660 61.660 62.365 -0.705 RESID 17 (T): CB 69.392 69.392 69.054 0.338 RESID 17 (T): H 8.453 8.453 8.098 0.354 RESID 18 (R): N 124.313 124.313 120.257 4.056 RESID 18 (R): HA 4.107 4.107 4.192 -0.085 RESID 18 (R): CA 55.933 55.933 56.472 -0.539 RESID 18 (R): CB 31.021 31.021 30.635 0.386 RESID 18 (R): H 6.969 6.969 7.603 -0.634 RESID 19 (V): N 127.750 127.750 116.130 11.620 RESID 19 (V): HA 3.793 3.793 3.949 -0.155 RESID 19 (V): CA 62.530 62.530 63.392 -0.862 RESID 19 (V): CB 31.021 31.021 32.451 -1.430 RESID 19 (V): H 8.494 8.494 8.072 0.422 RESID 20 (K): N 129.005 129.005 123.511 5.494 RESID 20 (K): HA 4.082 4.082 4.576 -0.494 RESID 20 (K): CA 56.797 56.797 55.183 1.614 RESID 20 (K): CB 33.025 33.025 31.901 1.125 RESID 20 (K): H 8.406 8.406 8.133 0.273 RESID 21 (Q): N 122.125 122.125 123.039 -0.914 RESID 21 (Q): HA 4.431 4.431 4.118 0.313 RESID 21 (Q): CA 56.697 56.697 56.306 0.390 RESID 21 (Q): CB 29.207 29.207 29.765 -0.558 RESID 21 (Q): H 9.783 9.783 8.382 1.401 RESID 22 (F): N 126.785 126.785 120.607 6.178 RESID 22 (F): HA 4.292 4.292 4.214 0.078 RESID 22 (F): CA 61.906 61.906 60.748 1.158 RESID 22 (F): CB 39.105 39.105 39.248 -0.143 RESID 22 (F): H 9.214 9.214 8.753 0.461 RESID 23 (L): N 115.846 115.846 118.331 -2.485 RESID 23 (L): HA 4.120 4.120 4.568 -0.448 RESID 23 (L): CA 56.358 56.358 56.592 -0.234 RESID 23 (L): CB 40.097 40.097 41.612 -1.516 RESID 23 (L): H 9.173 9.173 7.589 1.584 RESID 24 (E): N 117.032 117.032 120.073 -3.041 RESID 24 (E): HA 4.811 4.811 4.334 0.477 RESID 24 (E): CA 56.655 56.655 58.628 -1.973 RESID 24 (E): CB 29.298 29.298 29.021 0.277 RESID 24 (E): H 7.789 7.789 8.744 -0.955 RESID 25 (G): N 105.050 105.050 106.560 -1.510 RESID 25 (G): CA 44.407 44.407 44.899 -0.492 RESID 25 (G): H 7.640 7.640 7.520 0.120 RESID 26 (F): N 115.467 115.467 118.496 -3.029 RESID 26 (F): HA 4.504 4.504 4.661 -0.157 RESID 26 (F): CA 55.527 55.527 56.372 -0.845 RESID 26 (F): CB 43.117 43.117 40.383 2.734 RESID 26 (F): H 6.508 6.508 7.423 -0.915 RESID 27 (N): N 118.006 118.006 116.831 1.175 RESID 27 (N): HA 4.488 4.488 4.676 -0.188 RESID 27 (N): CA 53.029 53.029 53.121 -0.092 RESID 27 (N): CB 37.718 37.718 40.485 -2.767 RESID 27 (N): H 8.788 8.788 8.418 0.370 RESID 28 (I): N 129.126 129.126 121.082 8.044 RESID 28 (I): HA 3.688 3.688 3.800 -0.112 RESID 28 (I): CA 63.907 63.907 61.766 2.141 RESID 28 (I): CB 39.043 39.043 38.730 0.313 RESID 28 (I): H 9.557 9.557 8.255 1.302 RESID 29 (E): N 120.068 120.068 119.384 0.684 RESID 29 (E): HA 4.229 4.229 4.056 0.173 RESID 29 (E): CA 58.347 58.347 58.747 -0.400 RESID 29 (E): CB 28.129 28.129 28.996 -0.867 RESID 29 (E): H 9.064 9.064 8.603 0.461 RESID 30 (T): N 109.404 109.404 110.169 -0.765 RESID 30 (T): HA 4.303 4.303 4.093 0.210 RESID 30 (T): CA 62.079 62.079 63.499 -1.420 RESID 30 (T): CB 69.583 69.583 68.732 0.851 RESID 30 (T): H 7.789 7.789 7.785 0.004 RESID 31 (F): N 120.250 120.250 120.296 -0.046 RESID 31 (F): HA 5.426 5.426 4.891 0.535 RESID 31 (F): CA 55.456 55.456 55.692 -0.236 RESID 31 (F): CB 39.993 39.993 40.272 -0.279 RESID 31 (F): H 7.236 7.236 6.991 0.245 RESID 32 (E): N 118.531 118.531 119.479 -0.948 RESID 32 (E): HA 4.787 4.787 4.645 0.142 RESID 32 (E): CA 53.929 53.929 54.746 -0.817 RESID 32 (E): CB 33.693 33.693 32.759 0.934 RESID 32 (E): H 8.644 8.644 8.826 -0.182 RESID 33 (M): N 127.438 127.438 125.935 1.503 RESID 33 (M): HA 4.643 4.643 4.198 0.445 RESID 33 (M): CA 56.411 56.411 57.627 -1.216 RESID 33 (M): CB 32.050 32.050 33.257 -1.207 RESID 33 (M): H 9.679 9.679 9.145 0.534 RESID 34 (V): N 119.176 119.176 126.170 -6.994 RESID 34 (V): HA 4.774 4.774 4.446 0.328 RESID 34 (V): CA 60.996 60.996 61.072 -0.076 RESID 34 (V): CB 32.849 32.849 33.996 -1.147 RESID 34 (V): H 8.897 8.897 8.794 0.103 RESID 35 (G): N 108.249 108.249 108.101 0.148 RESID 35 (G): CA 45.184 45.184 45.541 -0.357 RESID 35 (G): H 7.589 7.589 8.071 -0.482 RESID 36 (T): N 110.562 110.562 113.186 -2.624 RESID 36 (T): HA 5.088 5.088 4.562 0.526 RESID 36 (T): CA 60.060 60.060 61.040 -0.980 RESID 36 (T): CB 72.335 72.335 71.313 1.022 RESID 36 (T): H 8.300 8.300 8.088 0.212 RESID 37 (L): N 122.334 122.334 125.321 -2.987 RESID 37 (L): HA 4.705 4.705 4.912 -0.206 RESID 37 (L): CA 54.521 54.521 53.257 1.264 RESID 37 (L): CB 46.315 46.315 44.745 1.570 RESID 37 (L): H 8.886 8.886 8.871 0.015 RESID 38 (S): N 119.156 119.156 118.333 0.823 RESID 38 (S): HA 5.489 5.489 5.581 -0.092 RESID 38 (S): CA 56.819 56.819 57.129 -0.310 RESID 38 (S): CB 64.655 64.655 65.238 -0.583 RESID 38 (S): H 8.694 8.694 8.469 0.225 RESID 39 (N): N 124.156 124.156 121.877 2.279 RESID 39 (N): CA 51.804 51.804 53.299 -1.495 RESID 39 (N): CB 38.863 38.863 38.879 -0.016 RESID 39 (N): H 9.068 9.068 8.881 0.187 RESID 40 (A): HA 4.167 4.167 4.107 0.060 RESID 40 (A): CA 54.726 54.726 54.686 0.040 RESID 40 (A): CB 18.211 18.211 18.220 -0.009 RESID 41 (Q): N 114.937 114.937 117.034 -2.097 RESID 41 (Q): HA 4.350 4.350 4.253 0.097 RESID 41 (Q): CA 56.695 56.695 56.922 -0.227 RESID 41 (Q): CB 28.988 28.988 29.767 -0.779 RESID 41 (Q): H 8.399 8.399 8.314 0.085 RESID 42 (G): N 108.502 108.502 105.617 2.885 RESID 42 (G): CA 44.571 44.571 44.512 0.059 RESID 42 (G): H 7.892 7.892 8.060 -0.168 RESID 43 (T): N 116.344 116.344 117.955 -1.611 RESID 43 (T): HA 3.749 3.749 5.063 -1.314 RESID 43 (T): CA 69.834 69.834 61.345 8.489 RESID 43 (T): CB 70.316 70.316 69.180 1.136 RESID 43 (T): H 7.762 7.762 7.915 -0.153 RESID 44 (F): N 123.688 123.688 125.251 -1.563 RESID 44 (F): HA 5.106 5.106 4.626 0.480 RESID 44 (F): CA 55.547 55.547 56.238 -0.691 RESID 44 (F): CB 41.905 41.905 41.169 0.736 RESID 44 (F): H 9.283 9.283 9.092 0.191 RESID 45 (A): N 122.438 122.438 122.942 -0.504 RESID 45 (A): HA 4.951 4.951 4.848 0.103 RESID 45 (A): CA 50.110 50.110 50.544 -0.434 RESID 45 (A): CB 21.637 21.637 21.287 0.350 RESID 45 (A): H 9.579 9.579 9.232 0.347 RESID 46 (L): N 121.500 121.500 125.580 -4.080 RESID 46 (L): HA 5.143 5.143 4.841 0.302 RESID 46 (L): CA 52.982 52.982 53.963 -0.981 RESID 46 (L): CB 42.418 42.418 42.526 -0.108 RESID 46 (L): H 8.472 8.472 8.859 -0.387 RESID 47 (V): N 122.125 122.125 123.442 -1.317 RESID 47 (V): HA 4.915 4.915 4.413 0.502 RESID 47 (V): CA 59.423 59.423 59.323 0.100 RESID 47 (V): CB 34.828 34.828 35.384 -0.556 RESID 47 (V): H 9.175 9.175 8.892 0.283 RESID 48 (K): N 129.000 129.000 124.370 4.630 RESID 48 (K): HA 5.198 5.198 4.918 0.280 RESID 48 (K): CA 54.726 54.726 54.162 0.564 RESID 48 (K): CB 35.033 35.033 35.744 -0.711 RESID 48 (K): H 9.675 9.675 8.291 1.384 RESID 49 (G): N 113.844 113.844 110.689 3.155 RESID 49 (G): CA 44.876 44.876 45.662 -0.786 RESID 49 (G): H 8.792 8.792 8.702 0.090 RESID 50 (A): N 123.844 123.844 120.579 3.265 RESID 50 (A): HA 3.452 3.452 3.430 0.022 RESID 50 (A): CA 52.982 52.982 52.492 0.490 RESID 50 (A): CB 16.950 16.950 17.530 -0.580 RESID 50 (A): H 8.963 8.963 8.825 0.138 RESID 51 (G): N 105.406 105.406 102.776 2.630 RESID 51 (G): CA 45.544 45.544 45.163 0.381 RESID 51 (G): H 8.582 8.582 8.301 0.281 RESID 52 (G): N 108.644 108.644 106.752 1.892 RESID 52 (G): CA 45.149 45.149 44.848 0.301 RESID 52 (G): H 7.692 7.692 7.868 -0.176 RESID 53 (V): N 121.656 121.656 116.456 5.200 RESID 53 (V): HA 4.587 4.587 4.694 -0.107 RESID 53 (V): CA 61.745 61.745 59.954 1.791 RESID 53 (V): CB 32.967 32.967 34.218 -1.251 RESID 53 (V): H 7.928 7.928 8.221 -0.293 RESID 54 (H): N 128.219 128.219 123.490 4.729 RESID 54 (H): HA 4.623 4.623 4.962 -0.339 RESID 54 (H): CA 54.866 54.866 54.020 0.846 RESID 54 (H): CB 34.303 34.303 32.483 1.820 RESID 54 (H): H 9.188 9.188 8.709 0.479 RESID 55 (R): N 122.125 122.125 126.245 -4.120 RESID 55 (R): HA 5.027 5.027 4.896 0.131 RESID 55 (R): CA 55.284 55.284 55.944 -0.660 RESID 55 (R): CB 30.757 30.757 31.015 -0.258 RESID 55 (R): H 8.816 8.816 8.815 0.001 RESID 56 (V): N 124.229 124.229 120.268 3.961 RESID 56 (V): HA 4.708 4.708 4.966 -0.258 RESID 56 (V): CA 60.682 60.682 59.631 1.051 RESID 56 (V): CB 35.467 35.467 36.311 -0.844 RESID 56 (V): H 9.444 9.444 9.053 0.391 RESID 57 (R): N 124.554 124.554 121.494 3.060 RESID 57 (R): HA 4.823 4.823 4.617 0.206 RESID 57 (R): CA 53.324 53.324 53.521 -0.197 RESID 57 (R): CB 33.985 33.985 32.416 1.569 RESID 57 (R): H 9.124 9.124 8.497 0.627 RESID 58 (V): N 120.250 120.250 121.548 -1.298 RESID 58 (V): HA 3.355 3.355 3.595 -0.240 RESID 58 (V): CA 65.446 65.446 64.461 0.985 RESID 58 (V): CB 30.932 30.932 30.763 0.169 RESID 58 (V): H 8.327 8.327 8.474 -0.147 RESID 59 (G): N 117.437 117.437 117.084 0.353 RESID 59 (G): CA 44.575 44.575 44.669 -0.094 RESID 59 (G): H 9.097 9.097 8.702 0.395 RESID 60 (D): N 121.031 121.031 122.235 -1.204 RESID 60 (D): HA 4.951 4.951 4.528 0.423 RESID 60 (D): CA 54.342 54.342 55.456 -1.115 RESID 60 (D): CB 41.758 41.758 41.808 -0.050 RESID 60 (D): H 7.800 7.800 7.985 -0.185 RESID 61 (Y): N 115.406 115.406 117.300 -1.894 RESID 61 (Y): HA 5.590 5.590 5.617 -0.027 RESID 61 (Y): CA 56.792 56.792 56.760 0.032 RESID 61 (Y): CB 42.570 42.570 41.773 0.797 RESID 61 (Y): H 7.834 7.834 8.441 -0.607 RESID 62 (L): N 117.750 117.750 121.653 -3.903 RESID 62 (L): HA 4.301 4.301 4.790 -0.489 RESID 62 (L): CA 53.997 53.997 55.021 -1.024 RESID 62 (L): CB 46.770 46.770 46.687 0.083 RESID 62 (L): H 9.362 9.362 8.414 0.948 RESID 63 (G): N 107.303 107.303 108.872 -1.569 RESID 63 (G): CA 44.288 44.288 45.245 -0.957 RESID 63 (G): H 7.945 7.945 8.571 -0.626 RESID 64 (R): N 113.687 113.687 120.680 -6.993 RESID 64 (R): HA 4.441 4.441 4.232 0.209 RESID 64 (R): CA 57.269 57.269 57.794 -0.525 RESID 64 (R): CB 30.746 30.746 30.546 0.201 RESID 64 (R): H 8.424 8.424 8.448 -0.024 RESID 65 (N): N 121.626 121.626 116.261 5.365 RESID 65 (N): HA 5.499 5.499 4.696 0.803 RESID 65 (N): CA 53.356 53.356 52.589 0.767 RESID 65 (N): CB 39.516 39.516 38.133 1.383 RESID 65 (N): H 9.529 9.529 7.955 1.574 RESID 66 (D): N 116.656 116.656 119.084 -2.428 RESID 66 (D): HA 3.899 3.899 4.311 -0.412 RESID 66 (D): CA 54.788 54.788 54.890 -0.102 RESID 66 (D): CB 39.420 39.420 39.859 -0.439 RESID 66 (D): H 9.397 9.397 7.718 1.679 RESID 67 (G): N 100.587 100.587 105.635 -5.048 RESID 67 (G): CA 48.011 48.011 45.384 2.627 RESID 67 (G): H 7.424 7.424 8.211 -0.787 RESID 68 (K): N 130.952 130.952 127.957 2.995 RESID 68 (K): HA 3.848 3.848 4.899 -1.051 RESID 68 (K): CA 54.979 54.979 55.050 -0.071 RESID 68 (K): CB 34.457 34.457 34.783 -0.327 RESID 68 (K): H 8.121 8.121 8.631 -0.510 RESID 69 (V): N 126.813 126.813 127.464 -0.651 RESID 69 (V): HA 4.112 4.112 3.863 0.249 RESID 69 (V): CA 63.283 63.283 63.078 0.205 RESID 69 (V): CB 30.734 30.734 30.635 0.099 RESID 69 (V): H 9.113 9.113 8.506 0.607 RESID 70 (V): N 122.594 122.594 123.868 -1.274 RESID 70 (V): HA 4.605 4.605 4.612 -0.007 RESID 70 (V): CA 60.897 60.897 62.104 -1.207 RESID 70 (V): CB 32.643 32.643 33.677 -1.034 RESID 70 (V): H 8.968 8.968 8.659 0.309 RESID 71 (G): N 110.562 110.562 109.598 0.964 RESID 71 (G): CA 46.199 46.199 44.486 1.713 RESID 71 (G): H 7.638 7.638 8.145 -0.507 RESID 72 (I): N 123.063 123.063 122.270 0.793 RESID 72 (I): HA 4.459 4.459 4.260 0.199 RESID 72 (I): CA 61.374 61.374 60.637 0.737 RESID 72 (I): CB 42.381 42.381 39.623 2.758 RESID 72 (I): H 8.404 8.404 8.420 -0.016 RESID 73 (S): N 123.531 123.531 122.533 0.998 RESID 73 (S): HA 4.723 4.723 4.742 -0.019 RESID 73 (S): CA 56.220 56.220 56.745 -0.524 RESID 73 (S): CB 65.450 65.450 64.371 1.079 RESID 73 (S): H 8.801 8.801 8.745 0.056 RESID 74 (E): N 116.656 116.656 117.215 -0.559 RESID 74 (E): HA 4.304 4.304 4.375 -0.071 RESID 74 (E): CA 55.730 55.730 56.657 -0.927 RESID 74 (E): CB 29.102 29.102 30.308 -1.206 RESID 74 (E): H 8.537 8.537 8.494 0.043 RESID 75 (G): N 102.989 102.989 105.525 -2.536 RESID 75 (G): CA 45.018 45.018 44.983 0.035 RESID 75 (G): H 8.124 8.124 7.789 0.335 RESID 76 (K): N 120.094 120.094 118.262 1.832 RESID 76 (K): HA 5.261 5.261 5.091 0.170 RESID 76 (K): CA 56.601 56.601 55.428 1.173 RESID 76 (K): CB 35.411 35.411 35.096 0.315 RESID 76 (K): H 7.546 7.546 7.585 -0.039 RESID 77 (I): N 121.344 121.344 121.948 -0.604 RESID 77 (I): HA 4.550 4.550 4.657 -0.107 RESID 77 (I): CA 59.847 59.847 58.602 1.244 RESID 77 (I): CB 41.616 41.616 39.579 2.037 RESID 77 (I): H 8.776 8.776 8.645 0.131 RESID 78 (D): N 126.813 126.813 129.356 -2.543 RESID 78 (D): HA 5.201 5.201 5.388 -0.187 RESID 78 (D): CA 54.120 54.120 54.671 -0.551 RESID 78 (D): CB 42.952 42.952 41.855 1.097 RESID 78 (D): H 8.964 8.964 8.486 0.478 RESID 79 (V): N 124.156 124.156 118.330 5.826 RESID 79 (V): HA 5.179 5.179 5.016 0.163 RESID 79 (V): CA 59.274 59.274 59.916 -0.642 RESID 79 (V): CB 36.079 36.079 36.507 -0.428 RESID 79 (V): H 9.060 9.060 9.269 -0.209 RESID 80 (I): N 126.656 126.656 122.947 3.709 RESID 80 (I): HA 4.495 4.495 4.520 -0.025 RESID 80 (I): CA 61.183 61.183 59.468 1.715 RESID 80 (I): CB 39.287 39.287 37.431 1.856 RESID 80 (I): H 8.812 8.812 8.982 -0.170 RESID 81 (E): N 126.656 126.656 128.446 -1.790 RESID 81 (E): HA 4.622 4.622 4.866 -0.244 RESID 81 (E): CA 55.074 55.074 55.012 0.062 RESID 81 (E): CB 32.643 32.643 31.987 0.656 RESID 81 (E): H 8.283 8.283 8.536 -0.253 RESID 82 (I): N 120.094 120.094 125.020 -4.926 RESID 82 (I): HA 5.033 5.033 4.671 0.362 RESID 82 (I): CA 60.228 60.228 60.018 0.210 RESID 82 (I): CB 39.038 39.038 37.260 1.778 RESID 82 (I): H 8.252 8.252 8.823 -0.571 RESID 83 (V): N 120.094 120.094 120.833 -0.739 RESID 83 (V): HA 5.222 5.222 5.111 0.111 RESID 83 (V): CA 57.223 57.223 57.903 -0.680 RESID 83 (V): CB 33.593 33.593 34.330 -0.737 RESID 83 (V): H 9.201 9.201 9.035 0.166 RESID 84 (P): HA 4.375 4.375 4.110 0.265 RESID 84 (P): CA 62.042 62.042 62.814 -0.772 RESID 84 (P): CB 31.857 31.857 32.129 -0.272 RESID 85 (D): N 120.250 120.250 120.400 -0.150 RESID 85 (D): HA 4.505 4.505 4.596 -0.091 RESID 85 (D): CA 52.497 52.497 53.944 -1.447 RESID 85 (D): CB 41.234 41.234 42.202 -0.968 RESID 85 (D): H 8.083 8.083 8.366 -0.283 RESID 86 (G): N 109.156 109.156 107.717 1.439 RESID 86 (G): CA 45.052 45.052 45.143 -0.091 RESID 86 (G): H 8.160 8.160 8.152 0.008 RESID 87 (E): N 120.719 120.719 121.941 -1.222 RESID 87 (E): HA 4.441 4.441 4.475 -0.034 RESID 87 (E): CA 54.979 54.979 54.994 -0.015 RESID 87 (E): CB 30.162 30.162 29.780 0.382 RESID 87 (E): H 8.663 8.663 8.444 0.219 RESID 88 (G): N 109.312 109.312 107.647 1.665 RESID 88 (G): CA 44.765 44.765 45.389 -0.624 RESID 88 (G): H 8.417 8.417 8.232 0.185 RESID 89 (N): N 119.625 119.625 117.775 1.850 RESID 89 (N): HA 4.997 4.997 4.664 0.333 RESID 89 (N): CA 50.970 50.970 51.950 -0.980 RESID 89 (N): CB 40.088 40.088 39.265 0.823 RESID 89 (N): H 8.331 8.331 7.519 0.812 RESID 90 (W): N 121.188 121.188 121.763 -0.575 RESID 90 (W): HA 5.161 5.161 5.240 -0.079 RESID 90 (W): CA 56.770 56.770 56.800 -0.029 RESID 90 (W): CB 32.261 32.261 31.367 0.894 RESID 90 (W): H 8.538 8.538 8.390 0.148 RESID 91 (L): N 121.031 121.031 119.777 1.254 RESID 91 (L): HA 4.815 4.815 4.900 -0.085 RESID 91 (L): CA 53.356 53.356 53.355 0.000 RESID 91 (L): CB 45.243 45.243 46.824 -1.581 RESID 91 (L): H 9.518 9.518 9.019 0.499 RESID 92 (E): N 119.156 119.156 121.547 -2.391 RESID 92 (E): HA 5.052 5.052 4.371 0.681 RESID 92 (E): CA 55.360 55.360 56.407 -1.047 RESID 92 (E): CB 31.402 31.402 30.557 0.845 RESID 92 (E): H 8.490 8.490 8.639 -0.149 RESID 93 (R): N 124.938 124.938 123.581 1.357 RESID 93 (R): HA 5.064 5.064 4.821 0.243 RESID 93 (R): CA 52.694 52.694 52.605 0.089 RESID 93 (R): CB 34.161 34.161 32.377 1.784 RESID 93 (R): H 9.283 9.283 8.586 0.697 RESID 94 (P): HA 5.243 5.243 4.694 0.549 RESID 94 (P): CA 62.253 62.253 62.892 -0.639 RESID 94 (P): CB 32.574 32.574 31.536 1.038 RESID 95 (R): N 120.416 120.416 123.341 -2.925 RESID 95 (R): HA 4.696 4.696 4.728 -0.032 RESID 95 (R): CA 54.623 54.623 54.322 0.301 RESID 95 (R): CB 33.392 33.392 35.464 -2.072 RESID 95 (R): H 9.115 9.115 9.044 0.071 RESID 96 (S): N 115.719 115.719 116.807 -1.088 RESID 96 (S): HA 5.781 5.781 5.325 0.456 RESID 96 (S): CA 56.824 56.824 57.072 -0.247 RESID 96 (S): CB 65.906 65.906 64.254 1.652 RESID 96 (S): H 8.676 8.676 8.549 0.127 RESID 97 (L): N 126.188 126.188 127.195 -1.007 RESID 97 (L): HA 4.873 4.873 4.651 0.222 RESID 97 (L): CA 55.034 55.034 53.989 1.045 RESID 97 (L): CB 42.931 42.931 41.088 1.843 RESID 97 (L): H 9.030 9.030 9.093 -0.063 RESID 98 (T): N 113.687 113.687 114.439 -0.752 RESID 98 (T): HA 4.869 4.869 4.477 0.392 RESID 98 (T): CA 60.265 60.265 61.152 -0.887 RESID 98 (T): CB 70.650 70.650 69.913 0.737 RESID 98 (T): H 8.410 8.410 8.248 0.162 RESID 99 (L): N 126.344 126.344 123.566 2.778 RESID 99 (L): HA 4.085 4.085 4.128 -0.043 RESID 99 (L): CA 55.771 55.771 55.701 0.070 RESID 99 (L): CB 43.053 43.053 41.815 1.238 RESID 99 (L): H 7.806 7.806 8.434 -0.628 RESID 100 (K): N 128.063 128.063 127.978 0.085 RESID 100 (K): HA 4.395 4.395 4.282 0.113 RESID 100 (K): CA 55.915 55.915 56.079 -0.164 RESID 100 (K): CB 33.060 33.060 32.895 0.165 RESID 100 (K): H 8.816 8.816 8.722 0.094 RESID 101 (E): N 123.531 123.531 125.514 -1.983 RESID 101 (E): HA 3.989 3.989 4.327 -0.338 RESID 101 (E): CA 55.970 55.970 56.967 -0.997 RESID 101 (E): CB 30.589 30.589 30.301 0.288 RESID 101 (E): H 8.323 8.323 8.431 -0.108 RESID 102 (R): N 122.965 122.965 123.646 -0.681 RESID 102 (R): HA 4.367 4.367 4.138 0.229 RESID 102 (R): CA 55.774 55.774 57.214 -1.440 RESID 102 (R): CB 30.559 30.559 28.966 1.593 RESID 102 (R): H 8.414 8.414 8.673 -0.259 RESID 103 (S): N 117.435 117.435 114.726 2.709 RESID 103 (S): HA 4.431 4.431 4.806 -0.374 RESID 103 (S): CA 58.079 58.079 57.565 0.514 RESID 103 (S): CB 63.554 63.554 65.046 -1.492 RESID 103 (S): H 8.423 8.423 7.969 0.454 RESID 104 (L): N 124.423 124.423 122.315 2.108 RESID 104 (L): HA 4.324 4.324 4.606 -0.282 RESID 104 (L): CA 55.124 55.124 53.973 1.151 RESID 104 (L): CB 41.989 41.989 42.917 -0.928 RESID 104 (L): H 8.369 8.369 8.233 0.136 RESID 105 (E): N 120.875 120.875 118.559 2.316 RESID 105 (E): HA 4.014 4.014 4.515 -0.501 RESID 105 (E): CA 57.945 57.945 55.596 2.349 RESID 105 (E): CB 29.846 29.846 30.890 -1.044 RESID 105 (E): H 8.249 8.249 8.164 0.085 RESID 106 (H): N 120.719 120.719 119.749 0.970 RESID 106 (H): CA 56.608 56.608 55.948 0.660 RESID 106 (H): CB 32.448 32.448 29.833 2.615 RESID 106 (H): H 8.274 8.274 8.589 -0.315 RESID 107 (H): HA 4.586 4.586 4.795 -0.209 RESID 107 (H): CA 55.804 55.804 55.782 0.022 RESID 107 (H): CB 30.424 30.424 30.391 0.033 RESID 108 (H): N 125.843 125.843 125.994 -0.151 RESID 108 (H): CA 57.105 57.105 55.723 1.382 RESID 108 (H): CB 30.424 30.424 31.142 -0.718 RESID 108 (H): H 7.941 7.941 8.671 -0.730 N HA C CA CB H RESID 3 (T): -0.811 -0.326 ----- 0.534 -0.540 -0.036 RESID 4 (V): -3.842 -0.174 ----- 0.417 0.043 -0.457 RESID 5 (R): -3.955 -0.239 ----- 0.043 0.569 -0.438 RESID 6 (Q): 0.826 ----- ----- 0.499 -2.897 0.225 RESID 7 (K): ----- -0.768 ----- -0.988 -3.914 ----- RESID 8 (G): ----- ----- ----- -0.043 ----- -0.042 RESID 9 (N): -1.339 0.025 ----- 0.464 -0.669 -0.143 RESID 10 (K): -2.454 -0.148 ----- -0.015 0.987 -0.295 RESID 11 (V): 5.291 -0.227 ----- 2.127 -1.736 1.130 RESID 12 (I): 5.434 -0.066 ----- -2.366 -0.435 0.171 RESID 13 (K): -0.484 -0.891 ----- 0.155 -1.509 -0.543 RESID 14 (P): ----- -0.397 ----- 0.321 -0.341 ----- RESID 15 (D): 0.952 0.112 ----- -1.302 -0.083 0.344 RESID 16 (E): 4.298 0.064 ----- 0.382 -0.899 0.387 RESID 17 (T): -3.901 0.175 ----- -0.705 0.338 0.354 RESID 18 (R): 4.056 -0.085 ----- -0.539 0.386 -0.634 RESID 19 (V): 11.620 -0.155 ----- -0.862 -1.430 0.422 RESID 20 (K): 5.494 -0.494 ----- 1.614 1.125 0.273 RESID 21 (Q): -0.914 0.313 ----- 0.390 -0.558 1.401 RESID 22 (F): 6.178 0.078 ----- 1.158 -0.143 0.461 RESID 23 (L): -2.485 -0.448 ----- -0.234 -1.516 1.584 RESID 24 (E): -3.041 0.477 ----- -1.973 0.277 -0.955 RESID 25 (G): -1.510 ----- ----- -0.492 ----- 0.120 RESID 26 (F): -3.029 -0.157 ----- -0.845 2.734 -0.915 RESID 27 (N): 1.175 -0.188 ----- -0.092 -2.767 0.370 RESID 28 (I): 8.044 -0.112 ----- 2.141 0.313 1.302 RESID 29 (E): 0.684 0.173 ----- -0.400 -0.867 0.461 RESID 30 (T): -0.765 0.210 ----- -1.420 0.851 0.004 RESID 31 (F): -0.046 0.535 ----- -0.236 -0.279 0.245 RESID 32 (E): -0.948 0.142 ----- -0.817 0.934 -0.182 RESID 33 (M): 1.503 0.445 ----- -1.216 -1.207 0.534 RESID 34 (V): -6.994 0.328 ----- -0.076 -1.147 0.103 RESID 35 (G): 0.148 ----- ----- -0.357 ----- -0.482 RESID 36 (T): -2.624 0.526 ----- -0.980 1.022 0.212 RESID 37 (L): -2.987 -0.206 ----- 1.264 1.570 0.015 RESID 38 (S): 0.823 -0.092 ----- -0.310 -0.583 0.225 RESID 39 (N): 2.279 ----- ----- -1.495 -0.016 0.187 RESID 40 (A): ----- 0.060 ----- 0.040 -0.009 ----- RESID 41 (Q): -2.097 0.097 ----- -0.227 -0.779 0.085 RESID 42 (G): 2.885 ----- ----- 0.059 ----- -0.168 RESID 43 (T): -1.611 -1.314 ----- 8.489 1.136 -0.153 RESID 44 (F): -1.563 0.480 ----- -0.691 0.736 0.191 RESID 45 (A): -0.504 0.103 ----- -0.434 0.350 0.347 RESID 46 (L): -4.080 0.302 ----- -0.981 -0.108 -0.387 RESID 47 (V): -1.317 0.502 ----- 0.100 -0.556 0.283 RESID 48 (K): 4.630 0.280 ----- 0.564 -0.711 1.384 RESID 49 (G): 3.155 ----- ----- -0.786 ----- 0.090 RESID 50 (A): 3.265 0.022 ----- 0.490 -0.580 0.138 RESID 51 (G): 2.630 ----- ----- 0.381 ----- 0.281 RESID 52 (G): 1.892 ----- ----- 0.301 ----- -0.176 RESID 53 (V): 5.200 -0.107 ----- 1.791 -1.251 -0.293 RESID 54 (H): 4.729 -0.339 ----- 0.846 1.820 0.479 RESID 55 (R): -4.120 0.131 ----- -0.660 -0.258 0.001 RESID 56 (V): 3.961 -0.258 ----- 1.051 -0.844 0.391 RESID 57 (R): 3.060 0.206 ----- -0.197 1.569 0.627 RESID 58 (V): -1.298 -0.240 ----- 0.985 0.169 -0.147 RESID 59 (G): 0.353 ----- ----- -0.094 ----- 0.395 RESID 60 (D): -1.204 0.423 ----- -1.115 -0.050 -0.185 RESID 61 (Y): -1.894 -0.027 ----- 0.032 0.797 -0.607 RESID 62 (L): -3.903 -0.489 ----- -1.024 0.083 0.948 RESID 63 (G): -1.569 ----- ----- -0.957 ----- -0.626 RESID 64 (R): -6.993 0.209 ----- -0.525 0.201 -0.024 RESID 65 (N): 5.365 0.803 ----- 0.767 1.383 1.574 RESID 66 (D): -2.428 -0.412 ----- -0.102 -0.439 1.679 RESID 67 (G): -5.048 ----- ----- 2.627 ----- -0.787 RESID 68 (K): 2.995 -1.051 ----- -0.071 -0.327 -0.510 RESID 69 (V): -0.651 0.249 ----- 0.205 0.099 0.607 RESID 70 (V): -1.274 -0.007 ----- -1.207 -1.034 0.309 RESID 71 (G): 0.964 ----- ----- 1.713 ----- -0.507 RESID 72 (I): 0.793 0.199 ----- 0.737 2.758 -0.016 RESID 73 (S): 0.998 -0.019 ----- -0.524 1.079 0.056 RESID 74 (E): -0.559 -0.071 ----- -0.927 -1.206 0.043 RESID 75 (G): -2.536 ----- ----- 0.035 ----- 0.335 RESID 76 (K): 1.832 0.170 ----- 1.173 0.315 -0.039 RESID 77 (I): -0.604 -0.107 ----- 1.244 2.037 0.131 RESID 78 (D): -2.543 -0.187 ----- -0.551 1.097 0.478 RESID 79 (V): 5.826 0.163 ----- -0.642 -0.428 -0.209 RESID 80 (I): 3.709 -0.025 ----- 1.715 1.856 -0.170 RESID 81 (E): -1.790 -0.244 ----- 0.062 0.656 -0.253 RESID 82 (I): -4.926 0.362 ----- 0.210 1.778 -0.571 RESID 83 (V): -0.739 0.111 ----- -0.680 -0.737 0.166 RESID 84 (P): ----- 0.265 ----- -0.772 -0.272 ----- RESID 85 (D): -0.150 -0.091 ----- -1.447 -0.968 -0.283 RESID 86 (G): 1.439 ----- ----- -0.091 ----- 0.008 RESID 87 (E): -1.222 -0.034 ----- -0.015 0.382 0.219 RESID 88 (G): 1.665 ----- ----- -0.624 ----- 0.185 RESID 89 (N): 1.850 0.333 ----- -0.980 0.823 0.812 RESID 90 (W): -0.575 -0.079 ----- -0.029 0.894 0.148 RESID 91 (L): 1.254 -0.085 ----- 0.000 -1.581 0.499 RESID 92 (E): -2.391 0.681 ----- -1.047 0.845 -0.149 RESID 93 (R): 1.357 0.243 ----- 0.089 1.784 0.697 RESID 94 (P): ----- 0.549 ----- -0.639 1.038 ----- RESID 95 (R): -2.925 -0.032 ----- 0.301 -2.072 0.071 RESID 96 (S): -1.088 0.456 ----- -0.247 1.652 0.127 RESID 97 (L): -1.007 0.222 ----- 1.045 1.843 -0.063 RESID 98 (T): -0.752 0.392 ----- -0.887 0.737 0.162 RESID 99 (L): 2.778 -0.043 ----- 0.070 1.238 -0.628 RESID 100 (K): 0.085 0.113 ----- -0.164 0.165 0.094 RESID 101 (E): -1.983 -0.338 ----- -0.997 0.288 -0.108 RESID 102 (R): -0.681 0.229 ----- -1.440 1.593 -0.259 RESID 103 (S): 2.709 -0.374 ----- 0.514 -1.492 0.454 RESID 104 (L): 2.108 -0.282 ----- 1.151 -0.928 0.136 RESID 105 (E): 2.316 -0.501 ----- 2.349 -1.044 0.085 RESID 106 (H): 0.970 ----- ----- 0.660 2.615 -0.315 RESID 107 (H): ----- -0.209 ----- 0.022 0.033 ----- RESID 108 (H): -0.151 ----- ----- 1.382 -0.718 -0.730 DATA CS_STAT_INFO N RMS: 3.180 ppm Count: 99 Average Difference: -0.255 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 117 Average Difference: -0.028 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 107 Average Difference: -0.053 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 93 Average Difference: -0.048 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 100 Average Difference: -0.118 +/- 0.523 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 5.025 -0.650 RESID 2 (L): CA 55.350 55.350 53.852 1.498 RESID 2 (L): CB 42.048 42.048 44.644 -2.595 RESID 3 (T): N 114.937 114.937 113.817 1.120 RESID 3 (T): HA 4.205 4.205 4.752 -0.547 RESID 3 (T): CA 62.493 62.493 61.100 1.393 RESID 3 (T): CB 69.391 69.391 72.179 -2.788 RESID 3 (T): H 8.316 8.316 8.634 -0.318 RESID 4 (V): N 122.438 122.438 116.663 5.775 RESID 4 (V): HA 4.068 4.068 4.487 -0.419 RESID 4 (V): CA 62.493 62.493 61.437 1.056 RESID 4 (V): CB 32.358 32.358 32.214 0.144 RESID 4 (V): H 7.953 7.953 8.049 -0.096 RESID 5 (R): N 124.781 124.781 121.998 2.783 RESID 5 (R): HA 4.350 4.350 4.477 -0.127 RESID 5 (R): CA 55.842 55.842 55.640 0.202 RESID 5 (R): CB 30.643 30.643 28.879 1.764 RESID 5 (R): H 8.319 8.319 8.084 0.235 RESID 6 (Q): N 121.656 121.656 122.254 -0.598 RESID 6 (Q): CA 55.842 55.842 55.500 0.342 RESID 6 (Q): CB 29.189 29.189 30.576 -1.387 RESID 6 (Q): H 8.373 8.373 8.109 0.264 RESID 7 (K): HA 3.809 3.809 4.533 -0.724 RESID 7 (K): CA 54.832 54.832 55.929 -1.097 RESID 7 (K): CB 30.063 30.063 33.203 -3.139 RESID 8 (G): CA 44.729 44.729 44.766 -0.037 RESID 8 (G): H 8.407 8.407 8.557 -0.150 RESID 9 (N): N 118.812 118.812 122.245 -3.433 RESID 9 (N): HA 4.716 4.716 4.749 -0.033 RESID 9 (N): CA 52.883 52.883 52.485 0.398 RESID 9 (N): CB 38.892 38.892 40.464 -1.572 RESID 9 (N): H 8.337 8.337 8.315 0.022 RESID 10 (K): N 122.131 122.131 122.477 -0.346 RESID 10 (K): HA 4.332 4.332 4.363 -0.031 RESID 10 (K): CA 55.970 55.970 56.485 -0.515 RESID 10 (K): CB 32.574 32.574 32.070 0.504 RESID 10 (K): H 8.253 8.253 8.488 -0.235 RESID 11 (V): N 123.026 123.026 118.954 4.072 RESID 11 (V): HA 4.136 4.136 4.516 -0.380 RESID 11 (V): CA 62.005 62.005 60.450 1.555 RESID 11 (V): CB 32.822 32.822 35.007 -2.185 RESID 11 (V): H 8.428 8.428 8.175 0.253 RESID 12 (I): N 127.174 127.174 125.473 1.701 RESID 12 (I): HA 4.104 4.104 4.442 -0.338 RESID 12 (I): CA 60.002 60.002 60.913 -0.911 RESID 12 (I): CB 37.733 37.733 38.037 -0.304 RESID 12 (I): H 8.345 8.345 8.655 -0.310 RESID 13 (K): N 122.906 122.906 126.906 -4.000 RESID 13 (K): HA 3.817 3.817 4.965 -1.148 RESID 13 (K): CA 53.957 53.957 53.126 0.831 RESID 13 (K): CB 32.517 32.517 32.311 0.206 RESID 13 (K): H 7.662 7.662 8.398 -0.736 RESID 14 (P): HA 3.925 3.925 4.394 -0.469 RESID 14 (P): CA 62.537 62.537 63.129 -0.592 RESID 14 (P): CB 31.593 31.593 31.889 -0.296 RESID 15 (D): N 121.969 121.969 122.437 -0.468 RESID 15 (D): HA 4.523 4.523 4.710 -0.187 RESID 15 (D): CA 52.974 52.974 52.820 0.154 RESID 15 (D): CB 40.470 40.470 43.346 -2.876 RESID 15 (D): H 8.607 8.607 8.056 0.551 RESID 16 (E): N 126.813 126.813 119.040 7.773 RESID 16 (E): HA 4.192 4.192 4.151 0.041 RESID 16 (E): CA 57.651 57.651 58.378 -0.727 RESID 16 (E): CB 29.207 29.207 29.572 -0.365 RESID 16 (E): H 9.032 9.032 8.657 0.375 RESID 17 (T): N 110.875 110.875 108.958 1.917 RESID 17 (T): HA 4.313 4.313 4.365 -0.052 RESID 17 (T): CA 61.660 61.660 61.383 0.277 RESID 17 (T): CB 69.392 69.392 68.481 0.911 RESID 17 (T): H 8.453 8.453 7.655 0.798 RESID 18 (R): N 124.313 124.313 121.073 3.240 RESID 18 (R): HA 4.107 4.107 4.473 -0.366 RESID 18 (R): CA 55.933 55.933 55.147 0.786 RESID 18 (R): CB 31.021 31.021 31.482 -0.461 RESID 18 (R): H 6.969 6.969 7.558 -0.589 RESID 19 (V): N 127.750 127.750 120.629 7.121 RESID 19 (V): HA 3.793 3.793 4.123 -0.331 RESID 19 (V): CA 62.530 62.530 62.121 0.409 RESID 19 (V): CB 31.021 31.021 32.831 -1.810 RESID 19 (V): H 8.494 8.494 8.337 0.157 RESID 20 (K): N 129.005 129.005 126.937 2.068 RESID 20 (K): HA 4.082 4.082 4.592 -0.510 RESID 20 (K): CA 56.797 56.797 55.486 1.311 RESID 20 (K): CB 33.025 33.025 34.309 -1.284 RESID 20 (K): H 8.406 8.406 8.241 0.165 RESID 21 (Q): N 122.125 122.125 119.727 2.398 RESID 21 (Q): HA 4.431 4.431 4.645 -0.214 RESID 21 (Q): CA 56.697 56.697 54.465 2.232 RESID 21 (Q): CB 29.207 29.207 31.587 -2.380 RESID 21 (Q): H 9.783 9.783 8.165 1.618 RESID 22 (F): N 126.785 126.785 121.353 5.432 RESID 22 (F): HA 4.292 4.292 4.287 0.005 RESID 22 (F): CA 61.906 61.906 61.970 -0.064 RESID 22 (F): CB 39.105 39.105 38.990 0.115 RESID 22 (F): H 9.214 9.214 8.945 0.269 RESID 23 (L): N 115.846 115.846 118.769 -2.923 RESID 23 (L): HA 4.120 4.120 4.388 -0.268 RESID 23 (L): CA 56.358 56.358 58.050 -1.692 RESID 23 (L): CB 40.097 40.097 40.993 -0.896 RESID 23 (L): H 9.173 9.173 8.640 0.533 RESID 24 (E): N 117.032 117.032 118.351 -1.319 RESID 24 (E): HA 4.811 4.811 4.317 0.494 RESID 24 (E): CA 56.655 56.655 59.625 -2.970 RESID 24 (E): CB 29.298 29.298 28.828 0.469 RESID 24 (E): H 7.789 7.789 8.803 -1.014 RESID 25 (G): N 105.050 105.050 105.255 -0.205 RESID 25 (G): CA 44.407 44.407 45.224 -0.816 RESID 25 (G): H 7.640 7.640 7.725 -0.085 RESID 26 (F): N 115.467 115.467 118.158 -2.691 RESID 26 (F): HA 4.504 4.504 4.764 -0.260 RESID 26 (F): CA 55.527 55.527 56.161 -0.634 RESID 26 (F): CB 43.117 43.117 41.089 2.028 RESID 26 (F): H 6.508 6.508 7.999 -1.491 RESID 27 (N): N 118.006 118.006 116.971 1.035 RESID 27 (N): HA 4.488 4.488 4.669 -0.181 RESID 27 (N): CA 53.029 53.029 53.673 -0.644 RESID 27 (N): CB 37.718 37.718 39.447 -1.729 RESID 27 (N): H 8.788 8.788 8.549 0.239 RESID 28 (I): N 129.126 129.126 121.468 7.658 RESID 28 (I): HA 3.688 3.688 3.766 -0.078 RESID 28 (I): CA 63.907 63.907 61.837 2.070 RESID 28 (I): CB 39.043 39.043 38.464 0.579 RESID 28 (I): H 9.557 9.557 8.762 0.795 RESID 29 (E): N 120.068 120.068 118.262 1.806 RESID 29 (E): HA 4.229 4.229 4.098 0.131 RESID 29 (E): CA 58.347 58.347 58.750 -0.403 RESID 29 (E): CB 28.129 28.129 28.638 -0.509 RESID 29 (E): H 9.064 9.064 8.499 0.565 RESID 30 (T): N 109.404 109.404 110.097 -0.693 RESID 30 (T): HA 4.303 4.303 4.051 0.252 RESID 30 (T): CA 62.079 62.079 62.962 -0.884 RESID 30 (T): CB 69.583 69.583 68.381 1.202 RESID 30 (T): H 7.789 7.789 7.620 0.169 RESID 31 (F): N 120.250 120.250 120.213 0.037 RESID 31 (F): HA 5.426 5.426 5.140 0.286 RESID 31 (F): CA 55.456 55.456 55.704 -0.248 RESID 31 (F): CB 39.993 39.993 40.299 -0.306 RESID 31 (F): H 7.236 7.236 6.937 0.299 RESID 32 (E): N 118.531 118.531 119.400 -0.869 RESID 32 (E): HA 4.787 4.787 4.680 0.107 RESID 32 (E): CA 53.929 53.929 55.282 -1.353 RESID 32 (E): CB 33.693 33.693 33.702 -0.009 RESID 32 (E): H 8.644 8.644 8.528 0.116 RESID 33 (M): N 127.438 127.438 126.801 0.637 RESID 33 (M): HA 4.643 4.643 4.366 0.277 RESID 33 (M): CA 56.411 56.411 57.480 -1.069 RESID 33 (M): CB 32.050 32.050 33.142 -1.092 RESID 33 (M): H 9.679 9.679 9.099 0.580 RESID 34 (V): N 119.176 119.176 122.714 -3.538 RESID 34 (V): HA 4.774 4.774 4.724 0.050 RESID 34 (V): CA 60.996 60.996 62.200 -1.204 RESID 34 (V): CB 32.849 32.849 32.976 -0.127 RESID 34 (V): H 8.897 8.897 8.614 0.283 RESID 35 (G): N 108.249 108.249 106.993 1.256 RESID 35 (G): CA 45.184 45.184 45.135 0.049 RESID 35 (G): H 7.589 7.589 7.743 -0.154 RESID 36 (T): N 110.562 110.562 113.378 -2.816 RESID 36 (T): HA 5.088 5.088 4.630 0.458 RESID 36 (T): CA 60.060 60.060 61.499 -1.440 RESID 36 (T): CB 72.335 72.335 71.585 0.750 RESID 36 (T): H 8.300 8.300 8.238 0.062 RESID 37 (L): N 122.334 122.334 126.884 -4.550 RESID 37 (L): HA 4.705 4.705 4.878 -0.173 RESID 37 (L): CA 54.521 54.521 53.172 1.349 RESID 37 (L): CB 46.315 46.315 45.059 1.256 RESID 37 (L): H 8.886 8.886 8.882 0.004 RESID 38 (S): N 119.156 119.156 119.018 0.138 RESID 38 (S): HA 5.489 5.489 5.443 0.046 RESID 38 (S): CA 56.819 56.819 57.284 -0.465 RESID 38 (S): CB 64.655 64.655 65.397 -0.742 RESID 38 (S): H 8.694 8.694 8.549 0.145 RESID 39 (N): N 124.156 124.156 122.979 1.177 RESID 39 (N): CA 51.804 51.804 52.819 -1.015 RESID 39 (N): CB 38.863 38.863 38.543 0.320 RESID 39 (N): H 9.068 9.068 8.936 0.132 RESID 40 (A): HA 4.167 4.167 4.104 0.063 RESID 40 (A): CA 54.726 54.726 54.686 0.040 RESID 40 (A): CB 18.211 18.211 18.408 -0.197 RESID 41 (Q): N 114.937 114.937 116.035 -1.098 RESID 41 (Q): HA 4.350 4.350 4.213 0.137 RESID 41 (Q): CA 56.695 56.695 57.099 -0.404 RESID 41 (Q): CB 28.988 28.988 29.305 -0.317 RESID 41 (Q): H 8.399 8.399 8.540 -0.141 RESID 42 (G): N 108.502 108.502 104.186 4.316 RESID 42 (G): CA 44.571 44.571 44.579 -0.008 RESID 42 (G): H 7.892 7.892 7.952 -0.060 RESID 43 (T): N 116.344 116.344 116.993 -0.649 RESID 43 (T): HA 3.749 3.749 4.819 -1.070 RESID 43 (T): CA 69.834 69.834 61.938 7.896 RESID 43 (T): CB 70.316 70.316 69.335 0.981 RESID 43 (T): H 7.762 7.762 7.724 0.038 RESID 44 (F): N 123.688 123.688 125.014 -1.326 RESID 44 (F): HA 5.106 5.106 4.699 0.407 RESID 44 (F): CA 55.547 55.547 56.004 -0.457 RESID 44 (F): CB 41.905 41.905 42.461 -0.556 RESID 44 (F): H 9.283 9.283 9.381 -0.098 RESID 45 (A): N 122.438 122.438 124.035 -1.597 RESID 45 (A): HA 4.951 4.951 4.834 0.117 RESID 45 (A): CA 50.110 50.110 50.398 -0.288 RESID 45 (A): CB 21.637 21.637 20.821 0.816 RESID 45 (A): H 9.579 9.579 8.905 0.674 RESID 46 (L): N 121.500 121.500 126.237 -4.737 RESID 46 (L): HA 5.143 5.143 5.178 -0.035 RESID 46 (L): CA 52.982 52.982 54.427 -1.445 RESID 46 (L): CB 42.418 42.418 42.148 0.270 RESID 46 (L): H 8.472 8.472 8.555 -0.083 RESID 47 (V): N 122.125 122.125 123.649 -1.524 RESID 47 (V): HA 4.915 4.915 4.504 0.411 RESID 47 (V): CA 59.423 59.423 59.778 -0.355 RESID 47 (V): CB 34.828 34.828 36.712 -1.884 RESID 47 (V): H 9.175 9.175 9.202 -0.027 RESID 48 (K): N 129.000 129.000 124.463 4.537 RESID 48 (K): HA 5.198 5.198 5.325 -0.127 RESID 48 (K): CA 54.726 54.726 54.142 0.584 RESID 48 (K): CB 35.033 35.033 35.533 -0.500 RESID 48 (K): H 9.675 9.675 8.141 1.534 RESID 49 (G): N 113.844 113.844 110.972 2.872 RESID 49 (G): CA 44.876 44.876 44.928 -0.052 RESID 49 (G): H 8.792 8.792 8.618 0.174 RESID 50 (A): N 123.844 123.844 123.359 0.485 RESID 50 (A): HA 3.452 3.452 4.036 -0.584 RESID 50 (A): CA 52.982 52.982 53.631 -0.649 RESID 50 (A): CB 16.950 16.950 16.608 0.342 RESID 50 (A): H 8.963 8.963 8.730 0.233 RESID 51 (G): N 105.406 105.406 110.734 -5.328 RESID 51 (G): CA 45.544 45.544 44.546 0.998 RESID 51 (G): H 8.582 8.582 8.122 0.460 RESID 52 (G): N 108.644 108.644 109.566 -0.922 RESID 52 (G): CA 45.149 45.149 45.033 0.116 RESID 52 (G): H 7.692 7.692 8.415 -0.723 RESID 53 (V): N 121.656 121.656 120.291 1.365 RESID 53 (V): HA 4.587 4.587 4.668 -0.081 RESID 53 (V): CA 61.745 61.745 60.026 1.719 RESID 53 (V): CB 32.967 32.967 34.803 -1.836 RESID 53 (V): H 7.928 7.928 7.909 0.019 RESID 54 (H): N 128.219 128.219 121.794 6.425 RESID 54 (H): HA 4.623 4.623 4.921 -0.298 RESID 54 (H): CA 54.866 54.866 54.779 0.087 RESID 54 (H): CB 34.303 34.303 33.356 0.947 RESID 54 (H): H 9.188 9.188 9.120 0.068 RESID 55 (R): N 122.125 122.125 119.970 2.155 RESID 55 (R): HA 5.027 5.027 5.487 -0.460 RESID 55 (R): CA 55.284 55.284 54.527 0.757 RESID 55 (R): CB 30.757 30.757 33.587 -2.830 RESID 55 (R): H 8.816 8.816 8.498 0.318 RESID 56 (V): N 124.229 124.229 115.972 8.257 RESID 56 (V): HA 4.708 4.708 4.848 -0.140 RESID 56 (V): CA 60.682 60.682 61.012 -0.330 RESID 56 (V): CB 35.467 35.467 35.493 -0.026 RESID 56 (V): H 9.444 9.444 8.904 0.540 RESID 57 (R): N 124.554 124.554 124.911 -0.357 RESID 57 (R): HA 4.823 4.823 4.864 -0.041 RESID 57 (R): CA 53.324 53.324 53.846 -0.522 RESID 57 (R): CB 33.985 33.985 32.297 1.688 RESID 57 (R): H 9.124 9.124 7.841 1.283 RESID 58 (V): N 120.250 120.250 120.838 -0.588 RESID 58 (V): HA 3.355 3.355 3.485 -0.130 RESID 58 (V): CA 65.446 65.446 65.130 0.316 RESID 58 (V): CB 30.932 30.932 30.078 0.854 RESID 58 (V): H 8.327 8.327 8.073 0.254 RESID 59 (G): N 117.437 117.437 116.611 0.826 RESID 59 (G): CA 44.575 44.575 44.525 0.050 RESID 59 (G): H 9.097 9.097 8.700 0.397 RESID 60 (D): N 121.031 121.031 122.330 -1.299 RESID 60 (D): HA 4.951 4.951 4.474 0.477 RESID 60 (D): CA 54.342 54.342 55.956 -1.614 RESID 60 (D): CB 41.758 41.758 41.585 0.173 RESID 60 (D): H 7.800 7.800 8.049 -0.249 RESID 61 (Y): N 115.406 115.406 115.373 0.033 RESID 61 (Y): HA 5.590 5.590 5.380 0.210 RESID 61 (Y): CA 56.792 56.792 56.848 -0.056 RESID 61 (Y): CB 42.570 42.570 42.413 0.157 RESID 61 (Y): H 7.834 7.834 8.292 -0.458 RESID 62 (L): N 117.750 117.750 115.781 1.969 RESID 62 (L): HA 4.301 4.301 5.224 -0.923 RESID 62 (L): CA 53.997 53.997 54.063 -0.066 RESID 62 (L): CB 46.770 46.770 45.957 0.813 RESID 62 (L): H 9.362 9.362 8.583 0.779 RESID 63 (G): N 107.303 107.303 106.618 0.685 RESID 63 (G): CA 44.288 44.288 45.327 -1.039 RESID 63 (G): H 7.945 7.945 8.499 -0.554 RESID 64 (R): N 113.687 113.687 120.587 -6.900 RESID 64 (R): HA 4.441 4.441 4.215 0.226 RESID 64 (R): CA 57.269 57.269 57.816 -0.546 RESID 64 (R): CB 30.746 30.746 30.564 0.182 RESID 64 (R): H 8.424 8.424 8.429 -0.005 RESID 65 (N): N 121.626 121.626 115.553 6.073 RESID 65 (N): HA 5.499 5.499 4.834 0.665 RESID 65 (N): CA 53.356 53.356 52.771 0.585 RESID 65 (N): CB 39.516 39.516 38.511 1.005 RESID 65 (N): H 9.529 9.529 8.029 1.500 RESID 66 (D): N 116.656 116.656 118.860 -2.204 RESID 66 (D): HA 3.899 3.899 4.320 -0.421 RESID 66 (D): CA 54.788 54.788 55.127 -0.339 RESID 66 (D): CB 39.420 39.420 40.057 -0.637 RESID 66 (D): H 9.397 9.397 7.792 1.605 RESID 67 (G): N 100.587 100.587 105.742 -5.155 RESID 67 (G): CA 48.011 48.011 45.320 2.691 RESID 67 (G): H 7.424 7.424 8.258 -0.834 RESID 68 (K): N 130.952 130.952 128.214 2.738 RESID 68 (K): HA 3.848 3.848 4.788 -0.940 RESID 68 (K): CA 54.979 54.979 54.892 0.087 RESID 68 (K): CB 34.457 34.457 34.470 -0.013 RESID 68 (K): H 8.121 8.121 8.830 -0.709 RESID 69 (V): N 126.813 126.813 127.573 -0.760 RESID 69 (V): HA 4.112 4.112 3.816 0.296 RESID 69 (V): CA 63.283 63.283 64.030 -0.747 RESID 69 (V): CB 30.734 30.734 30.588 0.146 RESID 69 (V): H 9.113 9.113 8.509 0.604 RESID 70 (V): N 122.594 122.594 124.754 -2.160 RESID 70 (V): HA 4.605 4.605 4.556 0.049 RESID 70 (V): CA 60.897 60.897 61.360 -0.463 RESID 70 (V): CB 32.643 32.643 33.480 -0.837 RESID 70 (V): H 8.968 8.968 8.711 0.257 RESID 71 (G): N 110.562 110.562 109.432 1.130 RESID 71 (G): CA 46.199 46.199 44.494 1.705 RESID 71 (G): H 7.638 7.638 8.121 -0.483 RESID 72 (I): N 123.063 123.063 122.247 0.816 RESID 72 (I): HA 4.459 4.459 4.302 0.157 RESID 72 (I): CA 61.374 61.374 60.633 0.742 RESID 72 (I): CB 42.381 42.381 39.423 2.958 RESID 72 (I): H 8.404 8.404 8.436 -0.032 RESID 73 (S): N 123.531 123.531 123.175 0.356 RESID 73 (S): HA 4.723 4.723 4.747 -0.024 RESID 73 (S): CA 56.220 56.220 56.807 -0.587 RESID 73 (S): CB 65.450 65.450 64.089 1.361 RESID 73 (S): H 8.801 8.801 8.759 0.042 RESID 74 (E): N 116.656 116.656 117.953 -1.297 RESID 74 (E): HA 4.304 4.304 4.316 -0.012 RESID 74 (E): CA 55.730 55.730 56.923 -1.194 RESID 74 (E): CB 29.102 29.102 30.329 -1.227 RESID 74 (E): H 8.537 8.537 8.493 0.044 RESID 75 (G): N 102.989 102.989 106.363 -3.374 RESID 75 (G): CA 45.018 45.018 45.036 -0.018 RESID 75 (G): H 8.124 8.124 7.933 0.191 RESID 76 (K): N 120.094 120.094 118.070 2.024 RESID 76 (K): HA 5.261 5.261 5.023 0.238 RESID 76 (K): CA 56.601 56.601 55.573 1.028 RESID 76 (K): CB 35.411 35.411 34.641 0.770 RESID 76 (K): H 7.546 7.546 7.590 -0.044 RESID 77 (I): N 121.344 121.344 121.559 -0.215 RESID 77 (I): HA 4.550 4.550 4.555 -0.005 RESID 77 (I): CA 59.847 59.847 60.411 -0.564 RESID 77 (I): CB 41.616 41.616 41.244 0.372 RESID 77 (I): H 8.776 8.776 8.646 0.130 RESID 78 (D): N 126.813 126.813 130.049 -3.236 RESID 78 (D): HA 5.201 5.201 5.278 -0.077 RESID 78 (D): CA 54.120 54.120 53.498 0.622 RESID 78 (D): CB 42.952 42.952 41.298 1.654 RESID 78 (D): H 8.964 8.964 8.423 0.541 RESID 79 (V): N 124.156 124.156 118.406 5.750 RESID 79 (V): HA 5.179 5.179 4.934 0.245 RESID 79 (V): CA 59.274 59.274 59.500 -0.226 RESID 79 (V): CB 36.079 36.079 36.016 0.063 RESID 79 (V): H 9.060 9.060 9.189 -0.129 RESID 80 (I): N 126.656 126.656 123.885 2.771 RESID 80 (I): HA 4.495 4.495 4.322 0.173 RESID 80 (I): CA 61.183 61.183 59.727 1.456 RESID 80 (I): CB 39.287 39.287 37.123 2.164 RESID 80 (I): H 8.812 8.812 8.999 -0.187 RESID 81 (E): N 126.656 126.656 128.225 -1.569 RESID 81 (E): HA 4.622 4.622 5.006 -0.384 RESID 81 (E): CA 55.074 55.074 54.697 0.377 RESID 81 (E): CB 32.643 32.643 33.393 -0.750 RESID 81 (E): H 8.283 8.283 8.709 -0.426 RESID 82 (I): N 120.094 120.094 121.361 -1.267 RESID 82 (I): HA 5.033 5.033 4.832 0.201 RESID 82 (I): CA 60.228 60.228 58.710 1.518 RESID 82 (I): CB 39.038 39.038 37.950 1.088 RESID 82 (I): H 8.252 8.252 8.649 -0.397 RESID 83 (V): N 120.094 120.094 126.913 -6.819 RESID 83 (V): HA 5.222 5.222 4.839 0.383 RESID 83 (V): CA 57.223 57.223 58.043 -0.820 RESID 83 (V): CB 33.593 33.593 36.681 -3.088 RESID 83 (V): H 9.201 9.201 9.025 0.176 RESID 84 (P): HA 4.375 4.375 3.783 0.592 RESID 84 (P): CA 62.042 62.042 62.405 -0.363 RESID 84 (P): CB 31.857 31.857 31.991 -0.134 RESID 85 (D): N 120.250 120.250 123.428 -3.178 RESID 85 (D): HA 4.505 4.505 4.549 -0.044 RESID 85 (D): CA 52.497 52.497 55.236 -2.739 RESID 85 (D): CB 41.234 41.234 42.106 -0.872 RESID 85 (D): H 8.083 8.083 8.382 -0.299 RESID 86 (G): N 109.156 109.156 107.383 1.773 RESID 86 (G): CA 45.052 45.052 45.137 -0.085 RESID 86 (G): H 8.160 8.160 8.173 -0.013 RESID 87 (E): N 120.719 120.719 122.083 -1.364 RESID 87 (E): HA 4.441 4.441 4.430 0.011 RESID 87 (E): CA 54.979 54.979 56.768 -1.789 RESID 87 (E): CB 30.162 30.162 30.634 -0.472 RESID 87 (E): H 8.663 8.663 8.274 0.389 RESID 88 (G): N 109.312 109.312 107.368 1.944 RESID 88 (G): CA 44.765 44.765 44.766 -0.001 RESID 88 (G): H 8.417 8.417 8.160 0.257 RESID 89 (N): N 119.625 119.625 118.540 1.085 RESID 89 (N): HA 4.997 4.997 4.752 0.245 RESID 89 (N): CA 50.970 50.970 52.242 -1.272 RESID 89 (N): CB 40.088 40.088 38.741 1.347 RESID 89 (N): H 8.331 8.331 7.679 0.652 RESID 90 (W): N 121.188 121.188 122.458 -1.270 RESID 90 (W): HA 5.161 5.161 5.053 0.108 RESID 90 (W): CA 56.770 56.770 57.086 -0.316 RESID 90 (W): CB 32.261 32.261 31.379 0.882 RESID 90 (W): H 8.538 8.538 8.234 0.304 RESID 91 (L): N 121.031 121.031 119.561 1.470 RESID 91 (L): HA 4.815 4.815 4.740 0.075 RESID 91 (L): CA 53.356 53.356 53.346 0.010 RESID 91 (L): CB 45.243 45.243 46.920 -1.677 RESID 91 (L): H 9.518 9.518 8.781 0.737 RESID 92 (E): N 119.156 119.156 120.925 -1.769 RESID 92 (E): HA 5.052 5.052 4.677 0.375 RESID 92 (E): CA 55.360 55.360 57.288 -1.927 RESID 92 (E): CB 31.402 31.402 30.457 0.945 RESID 92 (E): H 8.490 8.490 8.671 -0.181 RESID 93 (R): N 124.938 124.938 122.899 2.039 RESID 93 (R): HA 5.064 5.064 4.783 0.281 RESID 93 (R): CA 52.694 52.694 52.699 -0.005 RESID 93 (R): CB 34.161 34.161 31.806 2.355 RESID 93 (R): H 9.283 9.283 8.620 0.663 RESID 94 (P): HA 5.243 5.243 4.757 0.486 RESID 94 (P): CA 62.253 62.253 62.747 -0.494 RESID 94 (P): CB 32.574 32.574 31.342 1.232 RESID 95 (R): N 120.416 120.416 127.112 -6.696 RESID 95 (R): HA 4.696 4.696 4.622 0.074 RESID 95 (R): CA 54.623 54.623 54.220 0.403 RESID 95 (R): CB 33.392 33.392 33.089 0.303 RESID 95 (R): H 9.115 9.115 8.658 0.457 RESID 96 (S): N 115.719 115.719 119.257 -3.538 RESID 96 (S): HA 5.781 5.781 5.268 0.513 RESID 96 (S): CA 56.824 56.824 56.964 -0.140 RESID 96 (S): CB 65.906 65.906 64.345 1.561 RESID 96 (S): H 8.676 8.676 8.550 0.126 RESID 97 (L): N 126.188 126.188 127.574 -1.386 RESID 97 (L): HA 4.873 4.873 5.042 -0.169 RESID 97 (L): CA 55.034 55.034 53.592 1.442 RESID 97 (L): CB 42.931 42.931 41.654 1.276 RESID 97 (L): H 9.030 9.030 9.148 -0.118 RESID 98 (T): N 113.687 113.687 115.844 -2.157 RESID 98 (T): HA 4.869 4.869 4.600 0.269 RESID 98 (T): CA 60.265 60.265 60.215 0.050 RESID 98 (T): CB 70.650 70.650 70.176 0.474 RESID 98 (T): H 8.410 8.410 8.903 -0.493 RESID 99 (L): N 126.344 126.344 124.282 2.062 RESID 99 (L): HA 4.085 4.085 4.086 -0.001 RESID 99 (L): CA 55.771 55.771 56.585 -0.814 RESID 99 (L): CB 43.053 43.053 41.934 1.119 RESID 99 (L): H 7.806 7.806 7.914 -0.108 RESID 100 (K): N 128.063 128.063 123.427 4.636 RESID 100 (K): HA 4.395 4.395 3.967 0.428 RESID 100 (K): CA 55.915 55.915 56.958 -1.043 RESID 100 (K): CB 33.060 33.060 30.804 2.256 RESID 100 (K): H 8.816 8.816 8.968 -0.152 RESID 101 (E): N 123.531 123.531 118.501 5.030 RESID 101 (E): HA 3.989 3.989 4.269 -0.280 RESID 101 (E): CA 55.970 55.970 56.577 -0.607 RESID 101 (E): CB 30.589 30.589 30.988 -0.399 RESID 101 (E): H 8.323 8.323 7.874 0.449 RESID 102 (R): N 122.965 122.965 121.313 1.652 RESID 102 (R): HA 4.367 4.367 4.384 -0.017 RESID 102 (R): CA 55.774 55.774 56.219 -0.446 RESID 102 (R): CB 30.559 30.559 31.318 -0.759 RESID 102 (R): H 8.414 8.414 8.543 -0.129 RESID 103 (S): N 117.435 117.435 116.636 0.799 RESID 103 (S): HA 4.431 4.431 4.502 -0.071 RESID 103 (S): CA 58.079 58.079 58.398 -0.319 RESID 103 (S): CB 63.554 63.554 63.743 -0.189 RESID 103 (S): H 8.423 8.423 8.332 0.091 RESID 104 (L): N 124.423 124.423 123.572 0.851 RESID 104 (L): HA 4.324 4.324 4.438 -0.114 RESID 104 (L): CA 55.124 55.124 54.829 0.295 RESID 104 (L): CB 41.989 41.989 44.903 -2.914 RESID 104 (L): H 8.369 8.369 8.275 0.094 RESID 105 (E): N 120.875 120.875 125.440 -4.565 RESID 105 (E): HA 4.014 4.014 4.787 -0.773 RESID 105 (E): CA 57.945 57.945 55.880 2.065 RESID 105 (E): CB 29.846 29.846 29.665 0.181 RESID 105 (E): H 8.249 8.249 8.674 -0.425 RESID 106 (H): N 120.719 120.719 123.947 -3.228 RESID 106 (H): CA 56.608 56.608 58.045 -1.437 RESID 106 (H): CB 32.448 32.448 31.634 0.814 RESID 106 (H): H 8.274 8.274 8.887 -0.613 RESID 107 (H): HA 4.586 4.586 4.326 0.260 RESID 107 (H): CA 55.804 55.804 56.178 -0.374 RESID 107 (H): CB 30.424 30.424 27.859 2.565 RESID 108 (H): N 125.843 125.843 117.614 8.229 RESID 108 (H): CA 57.105 57.105 57.066 0.039 RESID 108 (H): CB 30.424 30.424 28.267 2.157 RESID 108 (H): H 7.941 7.941 8.643 -0.702 N HA C CA CB H RESID 3 (T): 1.120 -0.547 ----- 1.393 -2.788 -0.318 RESID 4 (V): 5.775 -0.419 ----- 1.056 0.144 -0.096 RESID 5 (R): 2.783 -0.127 ----- 0.202 1.764 0.235 RESID 6 (Q): -0.598 ----- ----- 0.342 -1.387 0.264 RESID 7 (K): ----- -0.724 ----- -1.097 -3.139 ----- RESID 8 (G): ----- ----- ----- -0.037 ----- -0.150 RESID 9 (N): -3.433 -0.033 ----- 0.398 -1.572 0.022 RESID 10 (K): -0.346 -0.031 ----- -0.515 0.504 -0.235 RESID 11 (V): 4.072 -0.380 ----- 1.555 -2.185 0.253 RESID 12 (I): 1.701 -0.338 ----- -0.911 -0.304 -0.310 RESID 13 (K): -4.000 -1.148 ----- 0.831 0.206 -0.736 RESID 14 (P): ----- -0.469 ----- -0.592 -0.296 ----- RESID 15 (D): -0.468 -0.187 ----- 0.154 -2.876 0.551 RESID 16 (E): 7.773 0.041 ----- -0.727 -0.365 0.375 RESID 17 (T): 1.917 -0.052 ----- 0.277 0.911 0.798 RESID 18 (R): 3.240 -0.366 ----- 0.786 -0.461 -0.589 RESID 19 (V): 7.121 -0.331 ----- 0.409 -1.810 0.157 RESID 20 (K): 2.068 -0.510 ----- 1.311 -1.284 0.165 RESID 21 (Q): 2.398 -0.214 ----- 2.232 -2.380 1.618 RESID 22 (F): 5.432 0.005 ----- -0.064 0.115 0.269 RESID 23 (L): -2.923 -0.268 ----- -1.692 -0.896 0.533 RESID 24 (E): -1.319 0.494 ----- -2.970 0.469 -1.014 RESID 25 (G): -0.205 ----- ----- -0.816 ----- -0.085 RESID 26 (F): -2.691 -0.260 ----- -0.634 2.028 -1.491 RESID 27 (N): 1.035 -0.181 ----- -0.644 -1.729 0.239 RESID 28 (I): 7.658 -0.078 ----- 2.070 0.579 0.795 RESID 29 (E): 1.806 0.131 ----- -0.403 -0.509 0.565 RESID 30 (T): -0.693 0.252 ----- -0.884 1.202 0.169 RESID 31 (F): 0.037 0.286 ----- -0.248 -0.306 0.299 RESID 32 (E): -0.869 0.107 ----- -1.353 -0.009 0.116 RESID 33 (M): 0.637 0.277 ----- -1.069 -1.092 0.580 RESID 34 (V): -3.538 0.050 ----- -1.204 -0.127 0.283 RESID 35 (G): 1.256 ----- ----- 0.049 ----- -0.154 RESID 36 (T): -2.816 0.458 ----- -1.440 0.750 0.062 RESID 37 (L): -4.550 -0.173 ----- 1.349 1.256 0.004 RESID 38 (S): 0.138 0.046 ----- -0.465 -0.742 0.145 RESID 39 (N): 1.177 ----- ----- -1.015 0.320 0.132 RESID 40 (A): ----- 0.063 ----- 0.040 -0.197 ----- RESID 41 (Q): -1.098 0.137 ----- -0.404 -0.317 -0.141 RESID 42 (G): 4.316 ----- ----- -0.008 ----- -0.060 RESID 43 (T): -0.649 -1.070 ----- 7.896 0.981 0.038 RESID 44 (F): -1.326 0.407 ----- -0.457 -0.556 -0.098 RESID 45 (A): -1.597 0.117 ----- -0.288 0.816 0.674 RESID 46 (L): -4.737 -0.035 ----- -1.445 0.270 -0.083 RESID 47 (V): -1.524 0.411 ----- -0.355 -1.884 -0.027 RESID 48 (K): 4.537 -0.127 ----- 0.584 -0.500 1.534 RESID 49 (G): 2.872 ----- ----- -0.052 ----- 0.174 RESID 50 (A): 0.485 -0.584 ----- -0.649 0.342 0.233 RESID 51 (G): -5.328 ----- ----- 0.998 ----- 0.460 RESID 52 (G): -0.922 ----- ----- 0.116 ----- -0.723 RESID 53 (V): 1.365 -0.081 ----- 1.719 -1.836 0.019 RESID 54 (H): 6.425 -0.298 ----- 0.087 0.947 0.068 RESID 55 (R): 2.155 -0.460 ----- 0.757 -2.830 0.318 RESID 56 (V): 8.257 -0.140 ----- -0.330 -0.026 0.540 RESID 57 (R): -0.357 -0.041 ----- -0.522 1.688 1.283 RESID 58 (V): -0.588 -0.130 ----- 0.316 0.854 0.254 RESID 59 (G): 0.826 ----- ----- 0.050 ----- 0.397 RESID 60 (D): -1.299 0.477 ----- -1.614 0.173 -0.249 RESID 61 (Y): 0.033 0.210 ----- -0.056 0.157 -0.458 RESID 62 (L): 1.969 -0.923 ----- -0.066 0.813 0.779 RESID 63 (G): 0.685 ----- ----- -1.039 ----- -0.554 RESID 64 (R): -6.900 0.226 ----- -0.546 0.182 -0.005 RESID 65 (N): 6.073 0.665 ----- 0.585 1.005 1.500 RESID 66 (D): -2.204 -0.421 ----- -0.339 -0.637 1.605 RESID 67 (G): -5.155 ----- ----- 2.691 ----- -0.834 RESID 68 (K): 2.738 -0.940 ----- 0.087 -0.013 -0.709 RESID 69 (V): -0.760 0.296 ----- -0.747 0.146 0.604 RESID 70 (V): -2.160 0.049 ----- -0.463 -0.837 0.257 RESID 71 (G): 1.130 ----- ----- 1.705 ----- -0.483 RESID 72 (I): 0.816 0.157 ----- 0.742 2.958 -0.032 RESID 73 (S): 0.356 -0.024 ----- -0.587 1.361 0.042 RESID 74 (E): -1.297 -0.012 ----- -1.194 -1.227 0.044 RESID 75 (G): -3.374 ----- ----- -0.018 ----- 0.191 RESID 76 (K): 2.024 0.238 ----- 1.028 0.770 -0.044 RESID 77 (I): -0.215 -0.005 ----- -0.564 0.372 0.130 RESID 78 (D): -3.236 -0.077 ----- 0.622 1.654 0.541 RESID 79 (V): 5.750 0.245 ----- -0.226 0.063 -0.129 RESID 80 (I): 2.771 0.173 ----- 1.456 2.164 -0.187 RESID 81 (E): -1.569 -0.384 ----- 0.377 -0.750 -0.426 RESID 82 (I): -1.267 0.201 ----- 1.518 1.088 -0.397 RESID 83 (V): -6.819 0.383 ----- -0.820 -3.088 0.176 RESID 84 (P): ----- 0.592 ----- -0.363 -0.134 ----- RESID 85 (D): -3.178 -0.044 ----- -2.739 -0.872 -0.299 RESID 86 (G): 1.773 ----- ----- -0.085 ----- -0.013 RESID 87 (E): -1.364 0.011 ----- -1.789 -0.472 0.389 RESID 88 (G): 1.944 ----- ----- -0.001 ----- 0.257 RESID 89 (N): 1.085 0.245 ----- -1.272 1.347 0.652 RESID 90 (W): -1.270 0.108 ----- -0.316 0.882 0.304 RESID 91 (L): 1.470 0.075 ----- 0.010 -1.677 0.737 RESID 92 (E): -1.769 0.375 ----- -1.927 0.945 -0.181 RESID 93 (R): 2.039 0.281 ----- -0.005 2.355 0.663 RESID 94 (P): ----- 0.486 ----- -0.494 1.232 ----- RESID 95 (R): -6.696 0.074 ----- 0.403 0.303 0.457 RESID 96 (S): -3.538 0.513 ----- -0.140 1.561 0.126 RESID 97 (L): -1.386 -0.169 ----- 1.442 1.276 -0.118 RESID 98 (T): -2.157 0.269 ----- 0.050 0.474 -0.493 RESID 99 (L): 2.062 -0.001 ----- -0.814 1.119 -0.108 RESID 100 (K): 4.636 0.428 ----- -1.043 2.256 -0.152 RESID 101 (E): 5.030 -0.280 ----- -0.607 -0.399 0.449 RESID 102 (R): 1.652 -0.017 ----- -0.446 -0.759 -0.129 RESID 103 (S): 0.799 -0.071 ----- -0.319 -0.189 0.091 RESID 104 (L): 0.851 -0.114 ----- 0.295 -2.914 0.094 RESID 105 (E): -4.565 -0.773 ----- 2.065 0.181 -0.425 RESID 106 (H): -3.228 ----- ----- -1.437 0.814 -0.613 RESID 107 (H): ----- 0.260 ----- -0.374 2.565 ----- RESID 108 (H): 8.229 ----- ----- 0.039 2.157 -0.702 DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 99 Average Difference: -0.347 +/- 3.349 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 117 Average Difference: 0.013 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 107 Average Difference: 0.020 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 93 Average Difference: 0.026 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 100 Average Difference: -0.107 +/- 0.526 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.542 -0.167 RESID 2 (L): CA 55.350 55.350 55.150 0.200 RESID 2 (L): CB 42.048 42.048 42.480 -0.432 RESID 3 (T): N 114.937 114.937 119.317 -4.380 RESID 3 (T): HA 4.205 4.205 4.450 -0.245 RESID 3 (T): CA 62.493 62.493 61.324 1.169 RESID 3 (T): CB 69.391 69.391 68.962 0.429 RESID 3 (T): H 8.316 8.316 8.706 -0.390 RESID 4 (V): N 122.438 122.438 120.583 1.855 RESID 4 (V): HA 4.068 4.068 3.749 0.319 RESID 4 (V): CA 62.493 62.493 63.358 -0.866 RESID 4 (V): CB 32.358 32.358 30.837 1.522 RESID 4 (V): H 7.953 7.953 8.026 -0.073 RESID 5 (R): N 124.781 124.781 124.080 0.701 RESID 5 (R): HA 4.350 4.350 4.569 -0.219 RESID 5 (R): CA 55.842 55.842 55.525 0.317 RESID 5 (R): CB 30.643 30.643 29.525 1.118 RESID 5 (R): H 8.319 8.319 8.527 -0.208 RESID 6 (Q): N 121.656 121.656 119.686 1.970 RESID 6 (Q): CA 55.842 55.842 55.764 0.078 RESID 6 (Q): CB 29.189 29.189 29.146 0.043 RESID 6 (Q): H 8.373 8.373 8.205 0.168 RESID 7 (K): HA 3.809 3.809 4.340 -0.531 RESID 7 (K): CA 54.832 54.832 56.132 -1.300 RESID 7 (K): CB 30.063 30.063 30.693 -0.630 RESID 8 (G): CA 44.729 44.729 45.145 -0.416 RESID 8 (G): H 8.407 8.407 8.500 -0.093 RESID 9 (N): N 118.812 118.812 121.676 -2.864 RESID 9 (N): HA 4.716 4.716 4.836 -0.120 RESID 9 (N): CA 52.883 52.883 52.789 0.094 RESID 9 (N): CB 38.892 38.892 37.275 1.617 RESID 9 (N): H 8.337 8.337 8.593 -0.256 RESID 10 (K): N 122.131 122.131 121.206 0.925 RESID 10 (K): HA 4.332 4.332 4.507 -0.175 RESID 10 (K): CA 55.970 55.970 56.052 -0.082 RESID 10 (K): CB 32.574 32.574 32.409 0.165 RESID 10 (K): H 8.253 8.253 8.110 0.143 RESID 11 (V): N 123.026 123.026 119.797 3.229 RESID 11 (V): HA 4.136 4.136 4.101 0.035 RESID 11 (V): CA 62.005 62.005 61.408 0.597 RESID 11 (V): CB 32.822 32.822 32.848 -0.026 RESID 11 (V): H 8.428 8.428 7.410 1.018 RESID 12 (I): N 127.174 127.174 122.955 4.219 RESID 12 (I): HA 4.104 4.104 4.239 -0.135 RESID 12 (I): CA 60.002 60.002 61.406 -1.404 RESID 12 (I): CB 37.733 37.733 37.543 0.190 RESID 12 (I): H 8.345 8.345 8.479 -0.134 RESID 13 (K): N 122.906 122.906 125.222 -2.316 RESID 13 (K): HA 3.817 3.817 4.672 -0.855 RESID 13 (K): CA 53.957 53.957 52.794 1.163 RESID 13 (K): CB 32.517 32.517 32.661 -0.144 RESID 13 (K): H 7.662 7.662 8.222 -0.560 RESID 14 (P): HA 3.925 3.925 4.283 -0.358 RESID 14 (P): CA 62.537 62.537 62.195 0.342 RESID 14 (P): CB 31.593 31.593 31.675 -0.082 RESID 15 (D): N 121.969 121.969 118.735 3.234 RESID 15 (D): HA 4.523 4.523 4.326 0.197 RESID 15 (D): CA 52.974 52.974 54.519 -1.545 RESID 15 (D): CB 40.470 40.470 41.231 -0.761 RESID 15 (D): H 8.607 8.607 8.312 0.295 RESID 16 (E): N 126.813 126.813 117.829 8.984 RESID 16 (E): HA 4.192 4.192 4.358 -0.166 RESID 16 (E): CA 57.651 57.651 55.999 1.652 RESID 16 (E): CB 29.207 29.207 30.121 -0.914 RESID 16 (E): H 9.032 9.032 8.341 0.691 RESID 17 (T): N 110.875 110.875 113.392 -2.517 RESID 17 (T): HA 4.313 4.313 3.855 0.458 RESID 17 (T): CA 61.660 61.660 63.449 -1.789 RESID 17 (T): CB 69.392 69.392 68.087 1.305 RESID 17 (T): H 8.453 8.453 8.555 -0.102 RESID 18 (R): N 124.313 124.313 120.267 4.046 RESID 18 (R): HA 4.107 4.107 4.336 -0.229 RESID 18 (R): CA 55.933 55.933 55.978 -0.045 RESID 18 (R): CB 31.021 31.021 31.201 -0.180 RESID 18 (R): H 6.969 6.969 7.767 -0.798 RESID 19 (V): N 127.750 127.750 116.566 11.184 RESID 19 (V): HA 3.793 3.793 3.916 -0.123 RESID 19 (V): CA 62.530 62.530 63.733 -1.203 RESID 19 (V): CB 31.021 31.021 32.365 -1.344 RESID 19 (V): H 8.494 8.494 8.114 0.380 RESID 20 (K): N 129.005 129.005 122.759 6.246 RESID 20 (K): HA 4.082 4.082 4.677 -0.595 RESID 20 (K): CA 56.797 56.797 55.074 1.723 RESID 20 (K): CB 33.025 33.025 33.156 -0.131 RESID 20 (K): H 8.406 8.406 8.041 0.365 RESID 21 (Q): N 122.125 122.125 123.120 -0.995 RESID 21 (Q): HA 4.431 4.431 4.288 0.143 RESID 21 (Q): CA 56.697 56.697 56.284 0.413 RESID 21 (Q): CB 29.207 29.207 29.485 -0.279 RESID 21 (Q): H 9.783 9.783 8.550 1.233 RESID 22 (F): N 126.785 126.785 120.489 6.296 RESID 22 (F): HA 4.292 4.292 4.280 0.012 RESID 22 (F): CA 61.906 61.906 61.313 0.593 RESID 22 (F): CB 39.105 39.105 39.171 -0.066 RESID 22 (F): H 9.214 9.214 8.468 0.746 RESID 23 (L): N 115.846 115.846 118.622 -2.776 RESID 23 (L): HA 4.120 4.120 4.278 -0.158 RESID 23 (L): CA 56.358 56.358 56.458 -0.100 RESID 23 (L): CB 40.097 40.097 39.910 0.187 RESID 23 (L): H 9.173 9.173 7.962 1.211 RESID 24 (E): N 117.032 117.032 118.947 -1.915 RESID 24 (E): HA 4.811 4.811 4.326 0.485 RESID 24 (E): CA 56.655 56.655 57.565 -0.910 RESID 24 (E): CB 29.298 29.298 29.220 0.078 RESID 24 (E): H 7.789 7.789 8.472 -0.683 RESID 25 (G): N 105.050 105.050 106.346 -1.296 RESID 25 (G): CA 44.407 44.407 44.237 0.170 RESID 25 (G): H 7.640 7.640 7.217 0.423 RESID 26 (F): N 115.467 115.467 118.068 -2.601 RESID 26 (F): HA 4.504 4.504 4.689 -0.185 RESID 26 (F): CA 55.527 55.527 55.529 -0.001 RESID 26 (F): CB 43.117 43.117 41.144 1.973 RESID 26 (F): H 6.508 6.508 7.211 -0.703 RESID 27 (N): N 118.006 118.006 118.566 -0.560 RESID 27 (N): HA 4.488 4.488 4.543 -0.055 RESID 27 (N): CA 53.029 53.029 54.266 -1.237 RESID 27 (N): CB 37.718 37.718 39.260 -1.542 RESID 27 (N): H 8.788 8.788 8.718 0.070 RESID 28 (I): N 129.126 129.126 121.912 7.214 RESID 28 (I): HA 3.688 3.688 3.842 -0.154 RESID 28 (I): CA 63.907 63.907 62.586 1.321 RESID 28 (I): CB 39.043 39.043 38.318 0.725 RESID 28 (I): H 9.557 9.557 8.385 1.172 RESID 29 (E): N 120.068 120.068 118.704 1.364 RESID 29 (E): HA 4.229 4.229 4.085 0.144 RESID 29 (E): CA 58.347 58.347 58.744 -0.397 RESID 29 (E): CB 28.129 28.129 28.695 -0.566 RESID 29 (E): H 9.064 9.064 8.696 0.368 RESID 30 (T): N 109.404 109.404 109.530 -0.126 RESID 30 (T): HA 4.303 4.303 4.085 0.218 RESID 30 (T): CA 62.079 62.079 63.462 -1.383 RESID 30 (T): CB 69.583 69.583 68.665 0.918 RESID 30 (T): H 7.789 7.789 7.278 0.511 RESID 31 (F): N 120.250 120.250 119.683 0.567 RESID 31 (F): HA 5.426 5.426 4.845 0.581 RESID 31 (F): CA 55.456 55.456 55.720 -0.264 RESID 31 (F): CB 39.993 39.993 40.459 -0.466 RESID 31 (F): H 7.236 7.236 7.035 0.201 RESID 32 (E): N 118.531 118.531 118.638 -0.107 RESID 32 (E): HA 4.787 4.787 4.759 0.028 RESID 32 (E): CA 53.929 53.929 54.946 -1.017 RESID 32 (E): CB 33.693 33.693 33.948 -0.255 RESID 32 (E): H 8.644 8.644 9.113 -0.469 RESID 33 (M): N 127.438 127.438 126.018 1.420 RESID 33 (M): HA 4.643 4.643 4.216 0.427 RESID 33 (M): CA 56.411 56.411 57.647 -1.236 RESID 33 (M): CB 32.050 32.050 33.233 -1.183 RESID 33 (M): H 9.679 9.679 9.065 0.614 RESID 34 (V): N 119.176 119.176 124.830 -5.654 RESID 34 (V): HA 4.774 4.774 4.494 0.280 RESID 34 (V): CA 60.996 60.996 60.975 0.021 RESID 34 (V): CB 32.849 32.849 33.788 -0.939 RESID 34 (V): H 8.897 8.897 8.770 0.127 RESID 35 (G): N 108.249 108.249 107.073 1.176 RESID 35 (G): CA 45.184 45.184 45.397 -0.213 RESID 35 (G): H 7.589 7.589 8.020 -0.431 RESID 36 (T): N 110.562 110.562 112.622 -2.060 RESID 36 (T): HA 5.088 5.088 4.623 0.465 RESID 36 (T): CA 60.060 60.060 60.584 -0.524 RESID 36 (T): CB 72.335 72.335 71.976 0.359 RESID 36 (T): H 8.300 8.300 8.100 0.200 RESID 37 (L): N 122.334 122.334 124.625 -2.291 RESID 37 (L): HA 4.705 4.705 4.872 -0.167 RESID 37 (L): CA 54.521 54.521 53.361 1.160 RESID 37 (L): CB 46.315 46.315 45.452 0.863 RESID 37 (L): H 8.886 8.886 8.938 -0.052 RESID 38 (S): N 119.156 119.156 119.579 -0.423 RESID 38 (S): HA 5.489 5.489 5.428 0.061 RESID 38 (S): CA 56.819 56.819 57.346 -0.527 RESID 38 (S): CB 64.655 64.655 65.106 -0.452 RESID 38 (S): H 8.694 8.694 8.509 0.185 RESID 39 (N): N 124.156 124.156 123.480 0.676 RESID 39 (N): CA 51.804 51.804 52.894 -1.090 RESID 39 (N): CB 38.863 38.863 38.689 0.174 RESID 39 (N): H 9.068 9.068 8.982 0.086 RESID 40 (A): HA 4.167 4.167 4.113 0.054 RESID 40 (A): CA 54.726 54.726 54.642 0.085 RESID 40 (A): CB 18.211 18.211 18.273 -0.062 RESID 41 (Q): N 114.937 114.937 116.872 -1.935 RESID 41 (Q): HA 4.350 4.350 4.284 0.066 RESID 41 (Q): CA 56.695 56.695 56.666 0.029 RESID 41 (Q): CB 28.988 28.988 29.334 -0.346 RESID 41 (Q): H 8.399 8.399 8.513 -0.114 RESID 42 (G): N 108.502 108.502 106.053 2.449 RESID 42 (G): CA 44.571 44.571 44.663 -0.093 RESID 42 (G): H 7.892 7.892 7.785 0.107 RESID 43 (T): N 116.344 116.344 117.415 -1.071 RESID 43 (T): HA 3.749 3.749 5.161 -1.412 RESID 43 (T): CA 69.834 69.834 61.860 7.974 RESID 43 (T): CB 70.316 70.316 69.092 1.224 RESID 43 (T): H 7.762 7.762 7.906 -0.144 RESID 44 (F): N 123.688 123.688 125.813 -2.125 RESID 44 (F): HA 5.106 5.106 4.624 0.482 RESID 44 (F): CA 55.547 55.547 56.544 -0.997 RESID 44 (F): CB 41.905 41.905 40.926 0.979 RESID 44 (F): H 9.283 9.283 8.833 0.450 RESID 45 (A): N 122.438 122.438 122.757 -0.319 RESID 45 (A): HA 4.951 4.951 4.833 0.118 RESID 45 (A): CA 50.110 50.110 50.655 -0.545 RESID 45 (A): CB 21.637 21.637 21.081 0.556 RESID 45 (A): H 9.579 9.579 9.254 0.325 RESID 46 (L): N 121.500 121.500 126.119 -4.619 RESID 46 (L): HA 5.143 5.143 5.140 0.003 RESID 46 (L): CA 52.982 52.982 53.891 -0.909 RESID 46 (L): CB 42.418 42.418 42.566 -0.148 RESID 46 (L): H 8.472 8.472 8.809 -0.337 RESID 47 (V): N 122.125 122.125 123.822 -1.697 RESID 47 (V): HA 4.915 4.915 4.473 0.442 RESID 47 (V): CA 59.423 59.423 59.388 0.035 RESID 47 (V): CB 34.828 34.828 35.191 -0.363 RESID 47 (V): H 9.175 9.175 8.906 0.269 RESID 48 (K): N 129.000 129.000 124.428 4.572 RESID 48 (K): HA 5.198 5.198 4.823 0.375 RESID 48 (K): CA 54.726 54.726 54.339 0.387 RESID 48 (K): CB 35.033 35.033 35.949 -0.916 RESID 48 (K): H 9.675 9.675 8.773 0.902 RESID 49 (G): N 113.844 113.844 110.828 3.016 RESID 49 (G): CA 44.876 44.876 45.786 -0.910 RESID 49 (G): H 8.792 8.792 8.682 0.110 RESID 50 (A): N 123.844 123.844 121.728 2.116 RESID 50 (A): HA 3.452 3.452 3.548 -0.096 RESID 50 (A): CA 52.982 52.982 52.987 -0.005 RESID 50 (A): CB 16.950 16.950 17.243 -0.293 RESID 50 (A): H 8.963 8.963 8.829 0.134 RESID 51 (G): N 105.406 105.406 103.402 2.004 RESID 51 (G): CA 45.544 45.544 45.317 0.227 RESID 51 (G): H 8.582 8.582 8.348 0.234 RESID 52 (G): N 108.644 108.644 106.801 1.843 RESID 52 (G): CA 45.149 45.149 44.892 0.257 RESID 52 (G): H 7.692 7.692 7.882 -0.190 RESID 53 (V): N 121.656 121.656 116.481 5.175 RESID 53 (V): HA 4.587 4.587 4.658 -0.071 RESID 53 (V): CA 61.745 61.745 60.267 1.478 RESID 53 (V): CB 32.967 32.967 34.199 -1.232 RESID 53 (V): H 7.928 7.928 8.279 -0.351 RESID 54 (H): N 128.219 128.219 123.394 4.825 RESID 54 (H): HA 4.623 4.623 5.027 -0.404 RESID 54 (H): CA 54.866 54.866 53.947 0.919 RESID 54 (H): CB 34.303 34.303 33.127 1.176 RESID 54 (H): H 9.188 9.188 8.775 0.413 RESID 55 (R): N 122.125 122.125 121.973 0.152 RESID 55 (R): HA 5.027 5.027 5.266 -0.239 RESID 55 (R): CA 55.284 55.284 54.916 0.368 RESID 55 (R): CB 30.757 30.757 32.218 -1.461 RESID 55 (R): H 8.816 8.816 8.542 0.274 RESID 56 (V): N 124.229 124.229 117.249 6.980 RESID 56 (V): HA 4.708 4.708 4.994 -0.286 RESID 56 (V): CA 60.682 60.682 60.446 0.236 RESID 56 (V): CB 35.467 35.467 36.010 -0.542 RESID 56 (V): H 9.444 9.444 8.978 0.466 RESID 57 (R): N 124.554 124.554 122.703 1.851 RESID 57 (R): HA 4.823 4.823 4.722 0.101 RESID 57 (R): CA 53.324 53.324 53.471 -0.147 RESID 57 (R): CB 33.985 33.985 32.922 1.063 RESID 57 (R): H 9.124 9.124 8.884 0.240 RESID 58 (V): N 120.250 120.250 121.184 -0.934 RESID 58 (V): HA 3.355 3.355 3.573 -0.218 RESID 58 (V): CA 65.446 65.446 65.023 0.423 RESID 58 (V): CB 30.932 30.932 31.460 -0.528 RESID 58 (V): H 8.327 8.327 8.453 -0.126 RESID 59 (G): N 117.437 117.437 116.715 0.722 RESID 59 (G): CA 44.575 44.575 44.491 0.084 RESID 59 (G): H 9.097 9.097 8.570 0.527 RESID 60 (D): N 121.031 121.031 122.699 -1.668 RESID 60 (D): HA 4.951 4.951 4.539 0.412 RESID 60 (D): CA 54.342 54.342 55.191 -0.849 RESID 60 (D): CB 41.758 41.758 41.444 0.314 RESID 60 (D): H 7.800 7.800 7.915 -0.115 RESID 61 (Y): N 115.406 115.406 115.757 -0.351 RESID 61 (Y): HA 5.590 5.590 5.408 0.182 RESID 61 (Y): CA 56.792 56.792 56.781 0.012 RESID 61 (Y): CB 42.570 42.570 41.419 1.151 RESID 61 (Y): H 7.834 7.834 8.256 -0.422 RESID 62 (L): N 117.750 117.750 118.122 -0.372 RESID 62 (L): HA 4.301 4.301 5.119 -0.818 RESID 62 (L): CA 53.997 53.997 53.882 0.115 RESID 62 (L): CB 46.770 46.770 45.405 1.365 RESID 62 (L): H 9.362 9.362 8.761 0.601 RESID 63 (G): N 107.303 107.303 106.936 0.367 RESID 63 (G): CA 44.288 44.288 45.026 -0.738 RESID 63 (G): H 7.945 7.945 8.028 -0.083 RESID 64 (R): N 113.687 113.687 120.912 -7.225 RESID 64 (R): HA 4.441 4.441 4.093 0.348 RESID 64 (R): CA 57.269 57.269 57.894 -0.625 RESID 64 (R): CB 30.746 30.746 30.508 0.238 RESID 64 (R): H 8.424 8.424 8.486 -0.062 RESID 65 (N): N 121.626 121.626 116.221 5.405 RESID 65 (N): HA 5.499 5.499 4.800 0.699 RESID 65 (N): CA 53.356 53.356 52.780 0.576 RESID 65 (N): CB 39.516 39.516 38.247 1.269 RESID 65 (N): H 9.529 9.529 8.058 1.471 RESID 66 (D): N 116.656 116.656 116.577 0.079 RESID 66 (D): HA 3.899 3.899 4.271 -0.372 RESID 66 (D): CA 54.788 54.788 55.262 -0.474 RESID 66 (D): CB 39.420 39.420 38.415 1.005 RESID 66 (D): H 9.397 9.397 7.862 1.535 RESID 67 (G): N 100.587 100.587 106.236 -5.649 RESID 67 (G): CA 48.011 48.011 45.226 2.785 RESID 67 (G): H 7.424 7.424 8.329 -0.905 RESID 68 (K): N 130.952 130.952 128.228 2.724 RESID 68 (K): HA 3.848 3.848 4.836 -0.988 RESID 68 (K): CA 54.979 54.979 55.015 -0.036 RESID 68 (K): CB 34.457 34.457 34.712 -0.255 RESID 68 (K): H 8.121 8.121 8.707 -0.586 RESID 69 (V): N 126.813 126.813 127.718 -0.905 RESID 69 (V): HA 4.112 4.112 3.795 0.317 RESID 69 (V): CA 63.283 63.283 64.437 -1.154 RESID 69 (V): CB 30.734 30.734 31.227 -0.493 RESID 69 (V): H 9.113 9.113 8.486 0.627 RESID 70 (V): N 122.594 122.594 125.024 -2.430 RESID 70 (V): HA 4.605 4.605 4.566 0.039 RESID 70 (V): CA 60.897 60.897 61.453 -0.556 RESID 70 (V): CB 32.643 32.643 33.485 -0.842 RESID 70 (V): H 8.968 8.968 8.629 0.339 RESID 71 (G): N 110.562 110.562 109.489 1.073 RESID 71 (G): CA 46.199 46.199 44.550 1.649 RESID 71 (G): H 7.638 7.638 8.116 -0.478 RESID 72 (I): N 123.063 123.063 122.828 0.235 RESID 72 (I): HA 4.459 4.459 4.240 0.219 RESID 72 (I): CA 61.374 61.374 60.711 0.663 RESID 72 (I): CB 42.381 42.381 39.705 2.676 RESID 72 (I): H 8.404 8.404 8.442 -0.038 RESID 73 (S): N 123.531 123.531 120.692 2.839 RESID 73 (S): HA 4.723 4.723 4.660 0.063 RESID 73 (S): CA 56.220 56.220 56.410 -0.190 RESID 73 (S): CB 65.450 65.450 65.311 0.138 RESID 73 (S): H 8.801 8.801 8.690 0.111 RESID 74 (E): N 116.656 116.656 116.631 0.025 RESID 74 (E): HA 4.304 4.304 4.372 -0.068 RESID 74 (E): CA 55.730 55.730 56.704 -0.974 RESID 74 (E): CB 29.102 29.102 30.454 -1.352 RESID 74 (E): H 8.537 8.537 8.547 -0.010 RESID 75 (G): N 102.989 102.989 104.933 -1.944 RESID 75 (G): CA 45.018 45.018 45.036 -0.018 RESID 75 (G): H 8.124 8.124 7.758 0.366 RESID 76 (K): N 120.094 120.094 118.231 1.863 RESID 76 (K): HA 5.261 5.261 5.059 0.202 RESID 76 (K): CA 56.601 56.601 55.475 1.126 RESID 76 (K): CB 35.411 35.411 34.921 0.490 RESID 76 (K): H 7.546 7.546 7.589 -0.043 RESID 77 (I): N 121.344 121.344 121.738 -0.394 RESID 77 (I): HA 4.550 4.550 4.600 -0.050 RESID 77 (I): CA 59.847 59.847 58.885 0.963 RESID 77 (I): CB 41.616 41.616 40.098 1.518 RESID 77 (I): H 8.776 8.776 8.717 0.059 RESID 78 (D): N 126.813 126.813 129.267 -2.454 RESID 78 (D): HA 5.201 5.201 5.474 -0.273 RESID 78 (D): CA 54.120 54.120 54.551 -0.431 RESID 78 (D): CB 42.952 42.952 42.521 0.431 RESID 78 (D): H 8.964 8.964 8.457 0.507 RESID 79 (V): N 124.156 124.156 117.202 6.954 RESID 79 (V): HA 5.179 5.179 5.061 0.118 RESID 79 (V): CA 59.274 59.274 59.347 -0.073 RESID 79 (V): CB 36.079 36.079 36.206 -0.127 RESID 79 (V): H 9.060 9.060 9.216 -0.156 RESID 80 (I): N 126.656 126.656 122.448 4.208 RESID 80 (I): HA 4.495 4.495 4.571 -0.076 RESID 80 (I): CA 61.183 61.183 59.151 2.032 RESID 80 (I): CB 39.287 39.287 37.851 1.436 RESID 80 (I): H 8.812 8.812 8.973 -0.161 RESID 81 (E): N 126.656 126.656 128.103 -1.447 RESID 81 (E): HA 4.622 4.622 4.917 -0.295 RESID 81 (E): CA 55.074 55.074 54.952 0.122 RESID 81 (E): CB 32.643 32.643 32.950 -0.307 RESID 81 (E): H 8.283 8.283 8.637 -0.354 RESID 82 (I): N 120.094 120.094 121.817 -1.723 RESID 82 (I): HA 5.033 5.033 5.063 -0.030 RESID 82 (I): CA 60.228 60.228 58.868 1.360 RESID 82 (I): CB 39.038 39.038 38.275 0.763 RESID 82 (I): H 8.252 8.252 8.691 -0.439 RESID 83 (V): N 120.094 120.094 126.204 -6.110 RESID 83 (V): HA 5.222 5.222 4.842 0.380 RESID 83 (V): CA 57.223 57.223 57.888 -0.665 RESID 83 (V): CB 33.593 33.593 36.303 -2.710 RESID 83 (V): H 9.201 9.201 9.008 0.193 RESID 84 (P): HA 4.375 4.375 4.488 -0.113 RESID 84 (P): CA 62.042 62.042 62.316 -0.274 RESID 84 (P): CB 31.857 31.857 32.204 -0.347 RESID 85 (D): N 120.250 120.250 121.376 -1.126 RESID 85 (D): HA 4.505 4.505 4.513 -0.008 RESID 85 (D): CA 52.497 52.497 53.833 -1.336 RESID 85 (D): CB 41.234 41.234 41.725 -0.491 RESID 85 (D): H 8.083 8.083 8.601 -0.518 RESID 86 (G): N 109.156 109.156 107.671 1.485 RESID 86 (G): CA 45.052 45.052 45.218 -0.166 RESID 86 (G): H 8.160 8.160 8.105 0.055 RESID 87 (E): N 120.719 120.719 121.106 -0.387 RESID 87 (E): HA 4.441 4.441 4.203 0.238 RESID 87 (E): CA 54.979 54.979 56.643 -1.664 RESID 87 (E): CB 30.162 30.162 30.260 -0.098 RESID 87 (E): H 8.663 8.663 8.465 0.198 RESID 88 (G): N 109.312 109.312 104.150 5.162 RESID 88 (G): CA 44.765 44.765 44.480 0.285 RESID 88 (G): H 8.417 8.417 8.106 0.311 RESID 89 (N): N 119.625 119.625 118.694 0.931 RESID 89 (N): HA 4.997 4.997 4.679 0.318 RESID 89 (N): CA 50.970 50.970 52.154 -1.185 RESID 89 (N): CB 40.088 40.088 39.210 0.878 RESID 89 (N): H 8.331 8.331 7.668 0.663 RESID 90 (W): N 121.188 121.188 119.429 1.759 RESID 90 (W): HA 5.161 5.161 5.039 0.122 RESID 90 (W): CA 56.770 56.770 57.074 -0.304 RESID 90 (W): CB 32.261 32.261 31.676 0.585 RESID 90 (W): H 8.538 8.538 8.396 0.142 RESID 91 (L): N 121.031 121.031 120.453 0.578 RESID 91 (L): HA 4.815 4.815 4.768 0.047 RESID 91 (L): CA 53.356 53.356 52.696 0.660 RESID 91 (L): CB 45.243 45.243 47.281 -2.038 RESID 91 (L): H 9.518 9.518 8.807 0.711 RESID 92 (E): N 119.156 119.156 121.764 -2.608 RESID 92 (E): HA 5.052 5.052 4.898 0.154 RESID 92 (E): CA 55.360 55.360 55.346 0.014 RESID 92 (E): CB 31.402 31.402 30.650 0.752 RESID 92 (E): H 8.490 8.490 8.567 -0.077 RESID 93 (R): N 124.938 124.938 122.199 2.739 RESID 93 (R): HA 5.064 5.064 4.783 0.281 RESID 93 (R): CA 52.694 52.694 52.688 0.006 RESID 93 (R): CB 34.161 34.161 31.819 2.342 RESID 93 (R): H 9.283 9.283 8.692 0.591 RESID 94 (P): HA 5.243 5.243 4.809 0.434 RESID 94 (P): CA 62.253 62.253 62.885 -0.632 RESID 94 (P): CB 32.574 32.574 31.439 1.135 RESID 95 (R): N 120.416 120.416 126.312 -5.896 RESID 95 (R): HA 4.696 4.696 4.642 0.054 RESID 95 (R): CA 54.623 54.623 54.993 -0.370 RESID 95 (R): CB 33.392 33.392 33.576 -0.184 RESID 95 (R): H 9.115 9.115 8.732 0.383 RESID 96 (S): N 115.719 115.719 117.513 -1.794 RESID 96 (S): HA 5.781 5.781 5.404 0.377 RESID 96 (S): CA 56.824 56.824 56.597 0.227 RESID 96 (S): CB 65.906 65.906 65.001 0.905 RESID 96 (S): H 8.676 8.676 8.490 0.186 RESID 97 (L): N 126.188 126.188 127.317 -1.129 RESID 97 (L): HA 4.873 4.873 4.701 0.172 RESID 97 (L): CA 55.034 55.034 53.605 1.429 RESID 97 (L): CB 42.931 42.931 41.475 1.456 RESID 97 (L): H 9.030 9.030 9.067 -0.037 RESID 98 (T): N 113.687 113.687 115.514 -1.827 RESID 98 (T): HA 4.869 4.869 4.478 0.391 RESID 98 (T): CA 60.265 60.265 60.676 -0.411 RESID 98 (T): CB 70.650 70.650 69.950 0.700 RESID 98 (T): H 8.410 8.410 8.269 0.141 RESID 99 (L): N 126.344 126.344 123.325 3.019 RESID 99 (L): HA 4.085 4.085 4.212 -0.127 RESID 99 (L): CA 55.771 55.771 55.969 -0.199 RESID 99 (L): CB 43.053 43.053 42.653 0.400 RESID 99 (L): H 7.806 7.806 7.992 -0.186 RESID 100 (K): N 128.063 128.063 127.412 0.651 RESID 100 (K): HA 4.395 4.395 4.189 0.206 RESID 100 (K): CA 55.915 55.915 57.355 -1.440 RESID 100 (K): CB 33.060 33.060 32.406 0.654 RESID 100 (K): H 8.816 8.816 8.593 0.223 RESID 101 (E): N 123.531 123.531 124.435 -0.904 RESID 101 (E): HA 3.989 3.989 4.670 -0.681 RESID 101 (E): CA 55.970 55.970 55.177 0.793 RESID 101 (E): CB 30.589 30.589 31.351 -0.762 RESID 101 (E): H 8.323 8.323 8.620 -0.297 RESID 102 (R): N 122.965 122.965 118.733 4.232 RESID 102 (R): HA 4.367 4.367 4.461 -0.094 RESID 102 (R): CA 55.774 55.774 56.338 -0.564 RESID 102 (R): CB 30.559 30.559 30.666 -0.107 RESID 102 (R): H 8.414 8.414 8.688 -0.274 RESID 103 (S): N 117.435 117.435 116.554 0.881 RESID 103 (S): HA 4.431 4.431 4.401 0.030 RESID 103 (S): CA 58.079 58.079 57.934 0.145 RESID 103 (S): CB 63.554 63.554 63.648 -0.094 RESID 103 (S): H 8.423 8.423 7.753 0.670 RESID 104 (L): N 124.423 124.423 126.429 -2.006 RESID 104 (L): HA 4.324 4.324 4.258 0.066 RESID 104 (L): CA 55.124 55.124 56.220 -1.096 RESID 104 (L): CB 41.989 41.989 42.786 -0.797 RESID 104 (L): H 8.369 8.369 8.485 -0.116 RESID 105 (E): N 120.875 120.875 120.072 0.803 RESID 105 (E): HA 4.014 4.014 4.542 -0.528 RESID 105 (E): CA 57.945 57.945 55.462 2.483 RESID 105 (E): CB 29.846 29.846 31.664 -1.818 RESID 105 (E): H 8.249 8.249 8.426 -0.177 RESID 106 (H): N 120.719 120.719 119.423 1.296 RESID 106 (H): CA 56.608 56.608 55.902 0.706 RESID 106 (H): CB 32.448 32.448 30.060 2.388 RESID 106 (H): H 8.274 8.274 8.688 -0.414 RESID 107 (H): HA 4.586 4.586 4.638 -0.051 RESID 107 (H): CA 55.804 55.804 56.277 -0.473 RESID 107 (H): CB 30.424 30.424 31.550 -1.126 RESID 108 (H): N 125.843 125.843 123.568 2.275 RESID 108 (H): CA 57.105 57.105 55.169 1.936 RESID 108 (H): CB 30.424 30.424 30.736 -0.312 RESID 108 (H): H 7.941 7.941 7.917 0.024 N HA C CA CB H RESID 3 (T): -4.380 -0.245 ----- 1.169 0.429 -0.390 RESID 4 (V): 1.855 0.319 ----- -0.866 1.522 -0.073 RESID 5 (R): 0.701 -0.219 ----- 0.317 1.118 -0.208 RESID 6 (Q): 1.970 ----- ----- 0.078 0.043 0.168 RESID 7 (K): ----- -0.531 ----- -1.300 -0.630 ----- RESID 8 (G): ----- ----- ----- -0.416 ----- -0.093 RESID 9 (N): -2.864 -0.120 ----- 0.094 1.617 -0.256 RESID 10 (K): 0.925 -0.175 ----- -0.082 0.165 0.143 RESID 11 (V): 3.229 0.035 ----- 0.597 -0.026 1.018 RESID 12 (I): 4.219 -0.135 ----- -1.404 0.190 -0.134 RESID 13 (K): -2.316 -0.855 ----- 1.163 -0.144 -0.560 RESID 14 (P): ----- -0.358 ----- 0.342 -0.082 ----- RESID 15 (D): 3.234 0.197 ----- -1.545 -0.761 0.295 RESID 16 (E): 8.984 -0.166 ----- 1.652 -0.914 0.691 RESID 17 (T): -2.517 0.458 ----- -1.789 1.305 -0.102 RESID 18 (R): 4.046 -0.229 ----- -0.045 -0.180 -0.798 RESID 19 (V): 11.184 -0.123 ----- -1.203 -1.344 0.380 RESID 20 (K): 6.246 -0.595 ----- 1.723 -0.131 0.365 RESID 21 (Q): -0.995 0.143 ----- 0.413 -0.279 1.233 RESID 22 (F): 6.296 0.012 ----- 0.593 -0.066 0.746 RESID 23 (L): -2.776 -0.158 ----- -0.100 0.187 1.211 RESID 24 (E): -1.915 0.485 ----- -0.910 0.078 -0.683 RESID 25 (G): -1.296 ----- ----- 0.170 ----- 0.423 RESID 26 (F): -2.601 -0.185 ----- -0.001 1.973 -0.703 RESID 27 (N): -0.560 -0.055 ----- -1.237 -1.542 0.070 RESID 28 (I): 7.214 -0.154 ----- 1.321 0.725 1.172 RESID 29 (E): 1.364 0.144 ----- -0.397 -0.566 0.368 RESID 30 (T): -0.126 0.218 ----- -1.383 0.918 0.511 RESID 31 (F): 0.567 0.581 ----- -0.264 -0.466 0.201 RESID 32 (E): -0.107 0.028 ----- -1.017 -0.255 -0.469 RESID 33 (M): 1.420 0.427 ----- -1.236 -1.183 0.614 RESID 34 (V): -5.654 0.280 ----- 0.021 -0.939 0.127 RESID 35 (G): 1.176 ----- ----- -0.213 ----- -0.431 RESID 36 (T): -2.060 0.465 ----- -0.524 0.359 0.200 RESID 37 (L): -2.291 -0.167 ----- 1.160 0.863 -0.052 RESID 38 (S): -0.423 0.061 ----- -0.527 -0.452 0.185 RESID 39 (N): 0.676 ----- ----- -1.090 0.174 0.086 RESID 40 (A): ----- 0.054 ----- 0.085 -0.062 ----- RESID 41 (Q): -1.935 0.066 ----- 0.029 -0.346 -0.114 RESID 42 (G): 2.449 ----- ----- -0.093 ----- 0.107 RESID 43 (T): -1.071 -1.412 ----- 7.974 1.224 -0.144 RESID 44 (F): -2.125 0.482 ----- -0.997 0.979 0.450 RESID 45 (A): -0.319 0.118 ----- -0.545 0.556 0.325 RESID 46 (L): -4.619 0.003 ----- -0.909 -0.148 -0.337 RESID 47 (V): -1.697 0.442 ----- 0.035 -0.363 0.269 RESID 48 (K): 4.572 0.375 ----- 0.387 -0.916 0.902 RESID 49 (G): 3.016 ----- ----- -0.910 ----- 0.110 RESID 50 (A): 2.116 -0.096 ----- -0.005 -0.293 0.134 RESID 51 (G): 2.004 ----- ----- 0.227 ----- 0.234 RESID 52 (G): 1.843 ----- ----- 0.257 ----- -0.190 RESID 53 (V): 5.175 -0.071 ----- 1.478 -1.232 -0.351 RESID 54 (H): 4.825 -0.404 ----- 0.919 1.176 0.413 RESID 55 (R): 0.152 -0.239 ----- 0.368 -1.461 0.274 RESID 56 (V): 6.980 -0.286 ----- 0.236 -0.542 0.466 RESID 57 (R): 1.851 0.101 ----- -0.147 1.063 0.240 RESID 58 (V): -0.934 -0.218 ----- 0.423 -0.528 -0.126 RESID 59 (G): 0.722 ----- ----- 0.084 ----- 0.527 RESID 60 (D): -1.668 0.412 ----- -0.849 0.314 -0.115 RESID 61 (Y): -0.351 0.182 ----- 0.012 1.151 -0.422 RESID 62 (L): -0.372 -0.818 ----- 0.115 1.365 0.601 RESID 63 (G): 0.367 ----- ----- -0.738 ----- -0.083 RESID 64 (R): -7.225 0.348 ----- -0.625 0.238 -0.062 RESID 65 (N): 5.405 0.699 ----- 0.576 1.269 1.471 RESID 66 (D): 0.079 -0.372 ----- -0.474 1.005 1.535 RESID 67 (G): -5.649 ----- ----- 2.785 ----- -0.905 RESID 68 (K): 2.724 -0.988 ----- -0.036 -0.255 -0.586 RESID 69 (V): -0.905 0.317 ----- -1.154 -0.493 0.627 RESID 70 (V): -2.430 0.039 ----- -0.556 -0.842 0.339 RESID 71 (G): 1.073 ----- ----- 1.649 ----- -0.478 RESID 72 (I): 0.235 0.219 ----- 0.663 2.676 -0.038 RESID 73 (S): 2.839 0.063 ----- -0.190 0.138 0.111 RESID 74 (E): 0.025 -0.068 ----- -0.974 -1.352 -0.010 RESID 75 (G): -1.944 ----- ----- -0.018 ----- 0.366 RESID 76 (K): 1.863 0.202 ----- 1.126 0.490 -0.043 RESID 77 (I): -0.394 -0.050 ----- 0.963 1.518 0.059 RESID 78 (D): -2.454 -0.273 ----- -0.431 0.431 0.507 RESID 79 (V): 6.954 0.118 ----- -0.073 -0.127 -0.156 RESID 80 (I): 4.208 -0.076 ----- 2.032 1.436 -0.161 RESID 81 (E): -1.447 -0.295 ----- 0.122 -0.307 -0.354 RESID 82 (I): -1.723 -0.030 ----- 1.360 0.763 -0.439 RESID 83 (V): -6.110 0.380 ----- -0.665 -2.710 0.193 RESID 84 (P): ----- -0.113 ----- -0.274 -0.347 ----- RESID 85 (D): -1.126 -0.008 ----- -1.336 -0.491 -0.518 RESID 86 (G): 1.485 ----- ----- -0.166 ----- 0.055 RESID 87 (E): -0.387 0.238 ----- -1.664 -0.098 0.198 RESID 88 (G): 5.162 ----- ----- 0.285 ----- 0.311 RESID 89 (N): 0.931 0.318 ----- -1.185 0.878 0.663 RESID 90 (W): 1.759 0.122 ----- -0.304 0.585 0.142 RESID 91 (L): 0.578 0.047 ----- 0.660 -2.038 0.711 RESID 92 (E): -2.608 0.154 ----- 0.014 0.752 -0.077 RESID 93 (R): 2.739 0.281 ----- 0.006 2.342 0.591 RESID 94 (P): ----- 0.434 ----- -0.632 1.135 ----- RESID 95 (R): -5.896 0.054 ----- -0.370 -0.184 0.383 RESID 96 (S): -1.794 0.377 ----- 0.227 0.905 0.186 RESID 97 (L): -1.129 0.172 ----- 1.429 1.456 -0.037 RESID 98 (T): -1.827 0.391 ----- -0.411 0.700 0.141 RESID 99 (L): 3.019 -0.127 ----- -0.199 0.400 -0.186 RESID 100 (K): 0.651 0.206 ----- -1.440 0.654 0.223 RESID 101 (E): -0.904 -0.681 ----- 0.793 -0.762 -0.297 RESID 102 (R): 4.232 -0.094 ----- -0.564 -0.107 -0.274 RESID 103 (S): 0.881 0.030 ----- 0.145 -0.094 0.670 RESID 104 (L): -2.006 0.066 ----- -1.096 -0.797 -0.116 RESID 105 (E): 0.803 -0.528 ----- 2.483 -1.818 -0.177 RESID 106 (H): 1.296 ----- ----- 0.706 2.388 -0.414 RESID 107 (H): ----- -0.051 ----- -0.473 -1.126 ----- RESID 108 (H): 2.275 ----- ----- 1.936 -0.312 0.024 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 99 Average Difference: -0.572 +/- 3.281 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 117 Average Difference: -0.018 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 107 Average Difference: -0.052 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 93 Average Difference: -0.119 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 100 Average Difference: -0.126 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 5.237 -0.862 RESID 2 (L): CA 55.350 55.350 53.757 1.593 RESID 2 (L): CB 42.048 42.048 44.576 -2.528 RESID 3 (T): N 114.937 114.937 113.006 1.931 RESID 3 (T): HA 4.205 4.205 4.505 -0.300 RESID 3 (T): CA 62.493 62.493 61.416 1.077 RESID 3 (T): CB 69.391 69.391 70.503 -1.112 RESID 3 (T): H 8.316 8.316 8.174 0.142 RESID 4 (V): N 122.438 122.438 117.935 4.503 RESID 4 (V): HA 4.068 4.068 4.463 -0.395 RESID 4 (V): CA 62.493 62.493 61.729 0.764 RESID 4 (V): CB 32.358 32.358 31.938 0.420 RESID 4 (V): H 7.953 7.953 8.268 -0.315 RESID 5 (R): N 124.781 124.781 124.217 0.564 RESID 5 (R): HA 4.350 4.350 4.776 -0.426 RESID 5 (R): CA 55.842 55.842 55.529 0.313 RESID 5 (R): CB 30.643 30.643 31.173 -0.530 RESID 5 (R): H 8.319 8.319 8.518 -0.199 RESID 6 (Q): N 121.656 121.656 122.420 -0.764 RESID 6 (Q): CA 55.842 55.842 56.266 -0.423 RESID 6 (Q): CB 29.189 29.189 30.203 -1.014 RESID 6 (Q): H 8.373 8.373 8.611 -0.238 RESID 7 (K): HA 3.809 3.809 4.557 -0.748 RESID 7 (K): CA 54.832 54.832 55.752 -0.920 RESID 7 (K): CB 30.063 30.063 34.534 -4.471 RESID 8 (G): CA 44.729 44.729 44.645 0.084 RESID 8 (G): H 8.407 8.407 8.328 0.079 RESID 9 (N): N 118.812 118.812 117.362 1.450 RESID 9 (N): HA 4.716 4.716 4.781 -0.065 RESID 9 (N): CA 52.883 52.883 53.347 -0.464 RESID 9 (N): CB 38.892 38.892 39.265 -0.373 RESID 9 (N): H 8.337 8.337 8.594 -0.257 RESID 10 (K): N 122.131 122.131 121.849 0.282 RESID 10 (K): HA 4.332 4.332 4.361 -0.029 RESID 10 (K): CA 55.970 55.970 56.458 -0.488 RESID 10 (K): CB 32.574 32.574 31.201 1.373 RESID 10 (K): H 8.253 8.253 8.546 -0.293 RESID 11 (V): N 123.026 123.026 116.095 6.931 RESID 11 (V): HA 4.136 4.136 4.403 -0.267 RESID 11 (V): CA 62.005 62.005 60.222 1.783 RESID 11 (V): CB 32.822 32.822 34.709 -1.887 RESID 11 (V): H 8.428 8.428 7.648 0.780 RESID 12 (I): N 127.174 127.174 118.077 9.097 RESID 12 (I): HA 4.104 4.104 4.720 -0.616 RESID 12 (I): CA 60.002 60.002 60.525 -0.523 RESID 12 (I): CB 37.733 37.733 39.404 -1.671 RESID 12 (I): H 8.345 8.345 8.159 0.186 RESID 13 (K): N 122.906 122.906 120.177 2.729 RESID 13 (K): HA 3.817 3.817 4.926 -1.109 RESID 13 (K): CA 53.957 53.957 54.395 -0.438 RESID 13 (K): CB 32.517 32.517 33.349 -0.832 RESID 13 (K): H 7.662 7.662 8.269 -0.607 RESID 14 (P): HA 3.925 3.925 4.412 -0.487 RESID 14 (P): CA 62.537 62.537 63.189 -0.652 RESID 14 (P): CB 31.593 31.593 31.881 -0.288 RESID 15 (D): N 121.969 121.969 118.960 3.009 RESID 15 (D): HA 4.523 4.523 4.750 -0.227 RESID 15 (D): CA 52.974 52.974 52.766 0.208 RESID 15 (D): CB 40.470 40.470 43.364 -2.893 RESID 15 (D): H 8.607 8.607 8.073 0.534 RESID 16 (E): N 126.813 126.813 117.901 8.912 RESID 16 (E): HA 4.192 4.192 4.317 -0.125 RESID 16 (E): CA 57.651 57.651 57.374 0.277 RESID 16 (E): CB 29.207 29.207 29.930 -0.723 RESID 16 (E): H 9.032 9.032 8.506 0.526 RESID 17 (T): N 110.875 110.875 114.997 -4.122 RESID 17 (T): HA 4.313 4.313 3.965 0.348 RESID 17 (T): CA 61.660 61.660 64.004 -2.344 RESID 17 (T): CB 69.392 69.392 68.764 0.628 RESID 17 (T): H 8.453 8.453 8.029 0.424 RESID 18 (R): N 124.313 124.313 120.115 4.198 RESID 18 (R): HA 4.107 4.107 4.154 -0.047 RESID 18 (R): CA 55.933 55.933 56.146 -0.213 RESID 18 (R): CB 31.021 31.021 30.244 0.777 RESID 18 (R): H 6.969 6.969 7.545 -0.576 RESID 19 (V): N 127.750 127.750 119.838 7.912 RESID 19 (V): HA 3.793 3.793 3.931 -0.138 RESID 19 (V): CA 62.530 62.530 63.622 -1.092 RESID 19 (V): CB 31.021 31.021 32.330 -1.309 RESID 19 (V): H 8.494 8.494 8.209 0.285 RESID 20 (K): N 129.005 129.005 129.163 -0.158 RESID 20 (K): HA 4.082 4.082 4.488 -0.406 RESID 20 (K): CA 56.797 56.797 55.364 1.433 RESID 20 (K): CB 33.025 33.025 30.966 2.059 RESID 20 (K): H 8.406 8.406 8.396 0.010 RESID 21 (Q): N 122.125 122.125 121.208 0.917 RESID 21 (Q): HA 4.431 4.431 4.238 0.193 RESID 21 (Q): CA 56.697 56.697 56.244 0.453 RESID 21 (Q): CB 29.207 29.207 29.429 -0.222 RESID 21 (Q): H 9.783 9.783 8.238 1.545 RESID 22 (F): N 126.785 126.785 118.082 8.703 RESID 22 (F): HA 4.292 4.292 4.432 -0.140 RESID 22 (F): CA 61.906 61.906 59.581 2.325 RESID 22 (F): CB 39.105 39.105 39.632 -0.527 RESID 22 (F): H 9.214 9.214 8.596 0.618 RESID 23 (L): N 115.846 115.846 117.320 -1.474 RESID 23 (L): HA 4.120 4.120 4.505 -0.385 RESID 23 (L): CA 56.358 56.358 56.821 -0.463 RESID 23 (L): CB 40.097 40.097 41.773 -1.676 RESID 23 (L): H 9.173 9.173 8.149 1.024 RESID 24 (E): N 117.032 117.032 119.079 -2.047 RESID 24 (E): HA 4.811 4.811 4.317 0.494 RESID 24 (E): CA 56.655 56.655 58.427 -1.772 RESID 24 (E): CB 29.298 29.298 28.696 0.602 RESID 24 (E): H 7.789 7.789 8.581 -0.792 RESID 25 (G): N 105.050 105.050 105.556 -0.506 RESID 25 (G): CA 44.407 44.407 44.956 -0.549 RESID 25 (G): H 7.640 7.640 8.126 -0.486 RESID 26 (F): N 115.467 115.467 118.459 -2.992 RESID 26 (F): HA 4.504 4.504 4.719 -0.215 RESID 26 (F): CA 55.527 55.527 56.449 -0.922 RESID 26 (F): CB 43.117 43.117 40.198 2.919 RESID 26 (F): H 6.508 6.508 7.540 -1.032 RESID 27 (N): N 118.006 118.006 116.578 1.428 RESID 27 (N): HA 4.488 4.488 4.670 -0.182 RESID 27 (N): CA 53.029 53.029 53.104 -0.075 RESID 27 (N): CB 37.718 37.718 39.337 -1.619 RESID 27 (N): H 8.788 8.788 8.408 0.380 RESID 28 (I): N 129.126 129.126 121.392 7.734 RESID 28 (I): HA 3.688 3.688 3.763 -0.075 RESID 28 (I): CA 63.907 63.907 62.122 1.785 RESID 28 (I): CB 39.043 39.043 38.394 0.649 RESID 28 (I): H 9.557 9.557 8.573 0.984 RESID 29 (E): N 120.068 120.068 118.719 1.349 RESID 29 (E): HA 4.229 4.229 4.136 0.093 RESID 29 (E): CA 58.347 58.347 58.534 -0.187 RESID 29 (E): CB 28.129 28.129 28.553 -0.424 RESID 29 (E): H 9.064 9.064 8.518 0.546 RESID 30 (T): N 109.404 109.404 109.232 0.172 RESID 30 (T): HA 4.303 4.303 4.073 0.230 RESID 30 (T): CA 62.079 62.079 62.979 -0.900 RESID 30 (T): CB 69.583 69.583 68.667 0.916 RESID 30 (T): H 7.789 7.789 7.626 0.163 RESID 31 (F): N 120.250 120.250 120.369 -0.119 RESID 31 (F): HA 5.426 5.426 5.055 0.371 RESID 31 (F): CA 55.456 55.456 54.863 0.593 RESID 31 (F): CB 39.993 39.993 40.286 -0.293 RESID 31 (F): H 7.236 7.236 7.001 0.235 RESID 32 (E): N 118.531 118.531 120.695 -2.164 RESID 32 (E): HA 4.787 4.787 4.687 0.100 RESID 32 (E): CA 53.929 53.929 54.587 -0.658 RESID 32 (E): CB 33.693 33.693 32.297 1.397 RESID 32 (E): H 8.644 8.644 9.443 -0.799 RESID 33 (M): N 127.438 127.438 125.881 1.557 RESID 33 (M): HA 4.643 4.643 4.190 0.453 RESID 33 (M): CA 56.411 56.411 56.985 -0.574 RESID 33 (M): CB 32.050 32.050 33.212 -1.162 RESID 33 (M): H 9.679 9.679 9.082 0.597 RESID 34 (V): N 119.176 119.176 120.155 -0.979 RESID 34 (V): HA 4.774 4.774 4.728 0.046 RESID 34 (V): CA 60.996 60.996 61.001 -0.005 RESID 34 (V): CB 32.849 32.849 34.133 -1.284 RESID 34 (V): H 8.897 8.897 8.883 0.014 RESID 35 (G): N 108.249 108.249 108.560 -0.311 RESID 35 (G): CA 45.184 45.184 45.336 -0.152 RESID 35 (G): H 7.589 7.589 7.979 -0.390 RESID 36 (T): N 110.562 110.562 113.163 -2.601 RESID 36 (T): HA 5.088 5.088 4.584 0.504 RESID 36 (T): CA 60.060 60.060 60.578 -0.518 RESID 36 (T): CB 72.335 72.335 71.926 0.409 RESID 36 (T): H 8.300 8.300 8.031 0.269 RESID 37 (L): N 122.334 122.334 124.288 -1.954 RESID 37 (L): HA 4.705 4.705 4.917 -0.212 RESID 37 (L): CA 54.521 54.521 53.804 0.717 RESID 37 (L): CB 46.315 46.315 45.627 0.688 RESID 37 (L): H 8.886 8.886 9.001 -0.115 RESID 38 (S): N 119.156 119.156 119.299 -0.143 RESID 38 (S): HA 5.489 5.489 5.579 -0.090 RESID 38 (S): CA 56.819 56.819 57.575 -0.756 RESID 38 (S): CB 64.655 64.655 64.636 0.019 RESID 38 (S): H 8.694 8.694 8.512 0.182 RESID 39 (N): N 124.156 124.156 123.928 0.228 RESID 39 (N): CA 51.804 51.804 53.384 -1.580 RESID 39 (N): CB 38.863 38.863 39.235 -0.372 RESID 39 (N): H 9.068 9.068 8.839 0.229 RESID 40 (A): HA 4.167 4.167 4.118 0.049 RESID 40 (A): CA 54.726 54.726 54.599 0.127 RESID 40 (A): CB 18.211 18.211 18.323 -0.112 RESID 41 (Q): N 114.937 114.937 117.066 -2.129 RESID 41 (Q): HA 4.350 4.350 4.212 0.138 RESID 41 (Q): CA 56.695 56.695 57.276 -0.581 RESID 41 (Q): CB 28.988 28.988 29.784 -0.796 RESID 41 (Q): H 8.399 8.399 8.247 0.152 RESID 42 (G): N 108.502 108.502 105.584 2.918 RESID 42 (G): CA 44.571 44.571 44.388 0.183 RESID 42 (G): H 7.892 7.892 8.115 -0.223 RESID 43 (T): N 116.344 116.344 117.799 -1.455 RESID 43 (T): HA 3.749 3.749 5.033 -1.284 RESID 43 (T): CA 69.834 69.834 61.501 8.334 RESID 43 (T): CB 70.316 70.316 70.314 0.003 RESID 43 (T): H 7.762 7.762 7.849 -0.087 RESID 44 (F): N 123.688 123.688 123.211 0.477 RESID 44 (F): HA 5.106 5.106 4.710 0.396 RESID 44 (F): CA 55.547 55.547 56.540 -0.993 RESID 44 (F): CB 41.905 41.905 43.172 -1.267 RESID 44 (F): H 9.283 9.283 9.301 -0.018 RESID 45 (A): N 122.438 122.438 122.562 -0.124 RESID 45 (A): HA 4.951 4.951 4.856 0.095 RESID 45 (A): CA 50.110 50.110 50.447 -0.337 RESID 45 (A): CB 21.637 21.637 21.887 -0.250 RESID 45 (A): H 9.579 9.579 9.157 0.422 RESID 46 (L): N 121.500 121.500 121.921 -0.421 RESID 46 (L): HA 5.143 5.143 5.035 0.108 RESID 46 (L): CA 52.982 52.982 53.928 -0.946 RESID 46 (L): CB 42.418 42.418 43.508 -1.090 RESID 46 (L): H 8.472 8.472 8.872 -0.400 RESID 47 (V): N 122.125 122.125 124.030 -1.905 RESID 47 (V): HA 4.915 4.915 4.433 0.482 RESID 47 (V): CA 59.423 59.423 59.535 -0.112 RESID 47 (V): CB 34.828 34.828 36.489 -1.661 RESID 47 (V): H 9.175 9.175 8.936 0.239 RESID 48 (K): N 129.000 129.000 124.119 4.881 RESID 48 (K): HA 5.198 5.198 5.080 0.118 RESID 48 (K): CA 54.726 54.726 53.796 0.930 RESID 48 (K): CB 35.033 35.033 35.598 -0.565 RESID 48 (K): H 9.675 9.675 8.583 1.092 RESID 49 (G): N 113.844 113.844 111.733 2.111 RESID 49 (G): CA 44.876 44.876 45.712 -0.837 RESID 49 (G): H 8.792 8.792 8.528 0.264 RESID 50 (A): N 123.844 123.844 123.762 0.082 RESID 50 (A): HA 3.452 3.452 4.029 -0.577 RESID 50 (A): CA 52.982 52.982 53.706 -0.724 RESID 50 (A): CB 16.950 16.950 17.527 -0.577 RESID 50 (A): H 8.963 8.963 8.709 0.254 RESID 51 (G): N 105.406 105.406 112.666 -7.260 RESID 51 (G): CA 45.544 45.544 44.778 0.766 RESID 51 (G): H 8.582 8.582 8.660 -0.078 RESID 52 (G): N 108.644 108.644 109.579 -0.935 RESID 52 (G): CA 45.149 45.149 45.123 0.026 RESID 52 (G): H 7.692 7.692 8.419 -0.727 RESID 53 (V): N 121.656 121.656 120.332 1.324 RESID 53 (V): HA 4.587 4.587 4.762 -0.175 RESID 53 (V): CA 61.745 61.745 59.325 2.420 RESID 53 (V): CB 32.967 32.967 34.402 -1.435 RESID 53 (V): H 7.928 7.928 7.984 -0.056 RESID 54 (H): N 128.219 128.219 123.198 5.021 RESID 54 (H): HA 4.623 4.623 5.018 -0.395 RESID 54 (H): CA 54.866 54.866 54.107 0.759 RESID 54 (H): CB 34.303 34.303 32.354 1.949 RESID 54 (H): H 9.188 9.188 8.784 0.404 RESID 55 (R): N 122.125 122.125 124.989 -2.864 RESID 55 (R): HA 5.027 5.027 5.332 -0.305 RESID 55 (R): CA 55.284 55.284 55.110 0.174 RESID 55 (R): CB 30.757 30.757 31.245 -0.488 RESID 55 (R): H 8.816 8.816 8.663 0.153 RESID 56 (V): N 124.229 124.229 117.819 6.410 RESID 56 (V): HA 4.708 4.708 4.943 -0.235 RESID 56 (V): CA 60.682 60.682 60.340 0.342 RESID 56 (V): CB 35.467 35.467 36.016 -0.549 RESID 56 (V): H 9.444 9.444 8.858 0.586 RESID 57 (R): N 124.554 124.554 122.267 2.287 RESID 57 (R): HA 4.823 4.823 4.922 -0.099 RESID 57 (R): CA 53.324 53.324 53.944 -0.620 RESID 57 (R): CB 33.985 33.985 32.137 1.848 RESID 57 (R): H 9.124 9.124 8.552 0.572 RESID 58 (V): N 120.250 120.250 120.357 -0.107 RESID 58 (V): HA 3.355 3.355 3.508 -0.153 RESID 58 (V): CA 65.446 65.446 64.979 0.467 RESID 58 (V): CB 30.932 30.932 30.842 0.090 RESID 58 (V): H 8.327 8.327 8.510 -0.183 RESID 59 (G): N 117.437 117.437 115.340 2.097 RESID 59 (G): CA 44.575 44.575 44.510 0.065 RESID 59 (G): H 9.097 9.097 8.632 0.465 RESID 60 (D): N 121.031 121.031 121.398 -0.367 RESID 60 (D): HA 4.951 4.951 4.693 0.258 RESID 60 (D): CA 54.342 54.342 54.720 -0.378 RESID 60 (D): CB 41.758 41.758 41.834 -0.076 RESID 60 (D): H 7.800 7.800 8.148 -0.348 RESID 61 (Y): N 115.406 115.406 116.292 -0.886 RESID 61 (Y): HA 5.590 5.590 5.439 0.151 RESID 61 (Y): CA 56.792 56.792 56.855 -0.063 RESID 61 (Y): CB 42.570 42.570 42.016 0.554 RESID 61 (Y): H 7.834 7.834 8.352 -0.518 RESID 62 (L): N 117.750 117.750 118.358 -0.608 RESID 62 (L): HA 4.301 4.301 4.867 -0.566 RESID 62 (L): CA 53.997 53.997 54.088 -0.091 RESID 62 (L): CB 46.770 46.770 45.061 1.709 RESID 62 (L): H 9.362 9.362 8.780 0.582 RESID 63 (G): N 107.303 107.303 106.806 0.497 RESID 63 (G): CA 44.288 44.288 45.334 -1.046 RESID 63 (G): H 7.945 7.945 8.230 -0.285 RESID 64 (R): N 113.687 113.687 120.442 -6.755 RESID 64 (R): HA 4.441 4.441 4.246 0.195 RESID 64 (R): CA 57.269 57.269 57.889 -0.620 RESID 64 (R): CB 30.746 30.746 30.613 0.133 RESID 64 (R): H 8.424 8.424 8.309 0.115 RESID 65 (N): N 121.626 121.626 115.350 6.276 RESID 65 (N): HA 5.499 5.499 4.805 0.694 RESID 65 (N): CA 53.356 53.356 52.720 0.636 RESID 65 (N): CB 39.516 39.516 38.411 1.105 RESID 65 (N): H 9.529 9.529 8.090 1.439 RESID 66 (D): N 116.656 116.656 117.652 -0.996 RESID 66 (D): HA 3.899 3.899 4.334 -0.435 RESID 66 (D): CA 54.788 54.788 55.378 -0.590 RESID 66 (D): CB 39.420 39.420 38.860 0.560 RESID 66 (D): H 9.397 9.397 7.828 1.569 RESID 67 (G): N 100.587 100.587 105.653 -5.066 RESID 67 (G): CA 48.011 48.011 45.291 2.720 RESID 67 (G): H 7.424 7.424 8.261 -0.837 RESID 68 (K): N 130.952 130.952 128.299 2.653 RESID 68 (K): HA 3.848 3.848 4.843 -0.995 RESID 68 (K): CA 54.979 54.979 54.900 0.079 RESID 68 (K): CB 34.457 34.457 34.598 -0.141 RESID 68 (K): H 8.121 8.121 8.618 -0.497 RESID 69 (V): N 126.813 126.813 127.190 -0.377 RESID 69 (V): HA 4.112 4.112 3.846 0.266 RESID 69 (V): CA 63.283 63.283 64.587 -1.304 RESID 69 (V): CB 30.734 30.734 31.186 -0.452 RESID 69 (V): H 9.113 9.113 8.456 0.657 RESID 70 (V): N 122.594 122.594 124.192 -1.598 RESID 70 (V): HA 4.605 4.605 4.570 0.035 RESID 70 (V): CA 60.897 60.897 61.791 -0.894 RESID 70 (V): CB 32.643 32.643 33.566 -0.923 RESID 70 (V): H 8.968 8.968 8.758 0.210 RESID 71 (G): N 110.562 110.562 108.401 2.161 RESID 71 (G): CA 46.199 46.199 45.100 1.099 RESID 71 (G): H 7.638 7.638 7.912 -0.274 RESID 72 (I): N 123.063 123.063 122.009 1.054 RESID 72 (I): HA 4.459 4.459 4.395 0.064 RESID 72 (I): CA 61.374 61.374 60.307 1.067 RESID 72 (I): CB 42.381 42.381 41.535 0.846 RESID 72 (I): H 8.404 8.404 8.483 -0.079 RESID 73 (S): N 123.531 123.531 121.377 2.154 RESID 73 (S): HA 4.723 4.723 4.845 -0.122 RESID 73 (S): CA 56.220 56.220 56.506 -0.286 RESID 73 (S): CB 65.450 65.450 64.933 0.516 RESID 73 (S): H 8.801 8.801 8.622 0.179 RESID 74 (E): N 116.656 116.656 118.127 -1.471 RESID 74 (E): HA 4.304 4.304 4.313 -0.009 RESID 74 (E): CA 55.730 55.730 56.932 -1.202 RESID 74 (E): CB 29.102 29.102 30.451 -1.349 RESID 74 (E): H 8.537 8.537 8.601 -0.064 RESID 75 (G): N 102.989 102.989 105.489 -2.500 RESID 75 (G): CA 45.018 45.018 45.034 -0.016 RESID 75 (G): H 8.124 8.124 8.008 0.116 RESID 76 (K): N 120.094 120.094 118.310 1.784 RESID 76 (K): HA 5.261 5.261 5.106 0.155 RESID 76 (K): CA 56.601 56.601 55.410 1.191 RESID 76 (K): CB 35.411 35.411 35.752 -0.341 RESID 76 (K): H 7.546 7.546 7.605 -0.059 RESID 77 (I): N 121.344 121.344 121.769 -0.425 RESID 77 (I): HA 4.550 4.550 4.635 -0.085 RESID 77 (I): CA 59.847 59.847 58.603 1.244 RESID 77 (I): CB 41.616 41.616 39.602 2.014 RESID 77 (I): H 8.776 8.776 8.779 -0.003 RESID 78 (D): N 126.813 126.813 130.224 -3.411 RESID 78 (D): HA 5.201 5.201 5.216 -0.015 RESID 78 (D): CA 54.120 54.120 55.086 -0.966 RESID 78 (D): CB 42.952 42.952 42.020 0.932 RESID 78 (D): H 8.964 8.964 8.533 0.431 RESID 79 (V): N 124.156 124.156 119.130 5.026 RESID 79 (V): HA 5.179 5.179 5.007 0.172 RESID 79 (V): CA 59.274 59.274 59.232 0.042 RESID 79 (V): CB 36.079 36.079 35.903 0.176 RESID 79 (V): H 9.060 9.060 9.264 -0.204 RESID 80 (I): N 126.656 126.656 123.464 3.192 RESID 80 (I): HA 4.495 4.495 4.311 0.184 RESID 80 (I): CA 61.183 61.183 59.829 1.354 RESID 80 (I): CB 39.287 39.287 37.170 2.117 RESID 80 (I): H 8.812 8.812 8.947 -0.135 RESID 81 (E): N 126.656 126.656 128.002 -1.346 RESID 81 (E): HA 4.622 4.622 5.008 -0.386 RESID 81 (E): CA 55.074 55.074 54.723 0.351 RESID 81 (E): CB 32.643 32.643 33.185 -0.542 RESID 81 (E): H 8.283 8.283 8.561 -0.278 RESID 82 (I): N 120.094 120.094 124.292 -4.198 RESID 82 (I): HA 5.033 5.033 4.760 0.273 RESID 82 (I): CA 60.228 60.228 60.972 -0.744 RESID 82 (I): CB 39.038 39.038 39.036 0.002 RESID 82 (I): H 8.252 8.252 8.620 -0.368 RESID 83 (V): N 120.094 120.094 122.102 -2.008 RESID 83 (V): HA 5.222 5.222 5.089 0.133 RESID 83 (V): CA 57.223 57.223 57.655 -0.432 RESID 83 (V): CB 33.593 33.593 33.723 -0.130 RESID 83 (V): H 9.201 9.201 8.972 0.229 RESID 84 (P): HA 4.375 4.375 3.869 0.506 RESID 84 (P): CA 62.042 62.042 62.509 -0.467 RESID 84 (P): CB 31.857 31.857 32.259 -0.402 RESID 85 (D): N 120.250 120.250 121.339 -1.089 RESID 85 (D): HA 4.505 4.505 4.544 -0.039 RESID 85 (D): CA 52.497 52.497 54.564 -2.067 RESID 85 (D): CB 41.234 41.234 42.013 -0.779 RESID 85 (D): H 8.083 8.083 8.368 -0.285 RESID 86 (G): N 109.156 109.156 106.772 2.384 RESID 86 (G): CA 45.052 45.052 45.416 -0.365 RESID 86 (G): H 8.160 8.160 8.268 -0.108 RESID 87 (E): N 120.719 120.719 121.532 -0.813 RESID 87 (E): HA 4.441 4.441 4.332 0.109 RESID 87 (E): CA 54.979 54.979 56.492 -1.512 RESID 87 (E): CB 30.162 30.162 31.081 -0.919 RESID 87 (E): H 8.663 8.663 8.374 0.289 RESID 88 (G): N 109.312 109.312 105.802 3.510 RESID 88 (G): CA 44.765 44.765 44.753 0.012 RESID 88 (G): H 8.417 8.417 8.164 0.253 RESID 89 (N): N 119.625 119.625 117.671 1.954 RESID 89 (N): HA 4.997 4.997 4.776 0.221 RESID 89 (N): CA 50.970 50.970 51.969 -0.999 RESID 89 (N): CB 40.088 40.088 39.222 0.866 RESID 89 (N): H 8.331 8.331 7.843 0.488 RESID 90 (W): N 121.188 121.188 121.439 -0.251 RESID 90 (W): HA 5.161 5.161 5.194 -0.033 RESID 90 (W): CA 56.770 56.770 56.686 0.084 RESID 90 (W): CB 32.261 32.261 31.400 0.861 RESID 90 (W): H 8.538 8.538 8.423 0.115 RESID 91 (L): N 121.031 121.031 120.140 0.891 RESID 91 (L): HA 4.815 4.815 4.873 -0.058 RESID 91 (L): CA 53.356 53.356 53.107 0.249 RESID 91 (L): CB 45.243 45.243 46.568 -1.325 RESID 91 (L): H 9.518 9.518 9.157 0.361 RESID 92 (E): N 119.156 119.156 121.125 -1.969 RESID 92 (E): HA 5.052 5.052 4.366 0.686 RESID 92 (E): CA 55.360 55.360 57.322 -1.962 RESID 92 (E): CB 31.402 31.402 30.322 1.080 RESID 92 (E): H 8.490 8.490 8.598 -0.108 RESID 93 (R): N 124.938 124.938 122.641 2.297 RESID 93 (R): HA 5.064 5.064 4.762 0.302 RESID 93 (R): CA 52.694 52.694 52.775 -0.081 RESID 93 (R): CB 34.161 34.161 31.772 2.389 RESID 93 (R): H 9.283 9.283 8.464 0.819 RESID 94 (P): HA 5.243 5.243 4.771 0.472 RESID 94 (P): CA 62.253 62.253 62.907 -0.654 RESID 94 (P): CB 32.574 32.574 31.426 1.148 RESID 95 (R): N 120.416 120.416 125.772 -5.356 RESID 95 (R): HA 4.696 4.696 4.600 0.096 RESID 95 (R): CA 54.623 54.623 54.928 -0.305 RESID 95 (R): CB 33.392 33.392 33.786 -0.395 RESID 95 (R): H 9.115 9.115 8.733 0.382 RESID 96 (S): N 115.719 115.719 117.507 -1.788 RESID 96 (S): HA 5.781 5.781 5.327 0.454 RESID 96 (S): CA 56.824 56.824 56.927 -0.103 RESID 96 (S): CB 65.906 65.906 64.534 1.372 RESID 96 (S): H 8.676 8.676 8.493 0.183 RESID 97 (L): N 126.188 126.188 127.304 -1.116 RESID 97 (L): HA 4.873 4.873 4.660 0.213 RESID 97 (L): CA 55.034 55.034 53.855 1.179 RESID 97 (L): CB 42.931 42.931 41.081 1.850 RESID 97 (L): H 9.030 9.030 9.035 -0.005 RESID 98 (T): N 113.687 113.687 114.603 -0.916 RESID 98 (T): HA 4.869 4.869 4.548 0.321 RESID 98 (T): CA 60.265 60.265 60.926 -0.661 RESID 98 (T): CB 70.650 70.650 70.025 0.625 RESID 98 (T): H 8.410 8.410 8.258 0.152 RESID 99 (L): N 126.344 126.344 123.783 2.561 RESID 99 (L): HA 4.085 4.085 4.123 -0.038 RESID 99 (L): CA 55.771 55.771 55.518 0.253 RESID 99 (L): CB 43.053 43.053 41.261 1.792 RESID 99 (L): H 7.806 7.806 8.107 -0.301 RESID 100 (K): N 128.063 128.063 127.733 0.330 RESID 100 (K): HA 4.395 4.395 4.438 -0.043 RESID 100 (K): CA 55.915 55.915 55.486 0.429 RESID 100 (K): CB 33.060 33.060 34.364 -1.304 RESID 100 (K): H 8.816 8.816 8.008 0.808 RESID 101 (E): N 123.531 123.531 120.955 2.576 RESID 101 (E): HA 3.989 3.989 4.474 -0.485 RESID 101 (E): CA 55.970 55.970 55.503 0.467 RESID 101 (E): CB 30.589 30.589 32.692 -2.103 RESID 101 (E): H 8.323 8.323 8.497 -0.174 RESID 102 (R): N 122.965 122.965 122.199 0.766 RESID 102 (R): HA 4.367 4.367 4.348 0.019 RESID 102 (R): CA 55.774 55.774 56.287 -0.513 RESID 102 (R): CB 30.559 30.559 28.864 1.695 RESID 102 (R): H 8.414 8.414 8.644 -0.230 RESID 103 (S): N 117.435 117.435 119.709 -2.274 RESID 103 (S): HA 4.431 4.431 4.638 -0.207 RESID 103 (S): CA 58.079 58.079 57.779 0.300 RESID 103 (S): CB 63.554 63.554 65.003 -1.449 RESID 103 (S): H 8.423 8.423 8.288 0.135 RESID 104 (L): N 124.423 124.423 125.168 -0.745 RESID 104 (L): HA 4.324 4.324 4.665 -0.341 RESID 104 (L): CA 55.124 55.124 54.588 0.536 RESID 104 (L): CB 41.989 41.989 41.180 0.809 RESID 104 (L): H 8.369 8.369 8.643 -0.274 RESID 105 (E): N 120.875 120.875 121.007 -0.132 RESID 105 (E): HA 4.014 4.014 4.213 -0.199 RESID 105 (E): CA 57.945 57.945 56.540 1.405 RESID 105 (E): CB 29.846 29.846 28.446 1.400 RESID 105 (E): H 8.249 8.249 8.635 -0.386 RESID 106 (H): N 120.719 120.719 122.645 -1.926 RESID 106 (H): CA 56.608 56.608 58.280 -1.672 RESID 106 (H): CB 32.448 32.448 30.382 2.066 RESID 106 (H): H 8.274 8.274 8.109 0.165 RESID 107 (H): HA 4.586 4.586 4.527 0.059 RESID 107 (H): CA 55.804 55.804 54.661 1.143 RESID 107 (H): CB 30.424 30.424 30.884 -0.460 RESID 108 (H): N 125.843 125.843 119.455 6.388 RESID 108 (H): CA 57.105 57.105 55.153 1.952 RESID 108 (H): CB 30.424 30.424 31.076 -0.652 RESID 108 (H): H 7.941 7.941 8.569 -0.628 N HA C CA CB H RESID 3 (T): 1.931 -0.300 ----- 1.077 -1.112 0.142 RESID 4 (V): 4.503 -0.395 ----- 0.764 0.420 -0.315 RESID 5 (R): 0.564 -0.426 ----- 0.313 -0.530 -0.199 RESID 6 (Q): -0.764 ----- ----- -0.423 -1.014 -0.238 RESID 7 (K): ----- -0.748 ----- -0.920 -4.471 ----- RESID 8 (G): ----- ----- ----- 0.084 ----- 0.079 RESID 9 (N): 1.450 -0.065 ----- -0.464 -0.373 -0.257 RESID 10 (K): 0.282 -0.029 ----- -0.488 1.373 -0.293 RESID 11 (V): 6.931 -0.267 ----- 1.783 -1.887 0.780 RESID 12 (I): 9.097 -0.616 ----- -0.523 -1.671 0.186 RESID 13 (K): 2.729 -1.109 ----- -0.438 -0.832 -0.607 RESID 14 (P): ----- -0.487 ----- -0.652 -0.288 ----- RESID 15 (D): 3.009 -0.227 ----- 0.208 -2.893 0.534 RESID 16 (E): 8.912 -0.125 ----- 0.277 -0.723 0.526 RESID 17 (T): -4.122 0.348 ----- -2.344 0.628 0.424 RESID 18 (R): 4.198 -0.047 ----- -0.213 0.777 -0.576 RESID 19 (V): 7.912 -0.138 ----- -1.092 -1.309 0.285 RESID 20 (K): -0.158 -0.406 ----- 1.433 2.059 0.010 RESID 21 (Q): 0.917 0.193 ----- 0.453 -0.222 1.545 RESID 22 (F): 8.703 -0.140 ----- 2.325 -0.527 0.618 RESID 23 (L): -1.474 -0.385 ----- -0.463 -1.676 1.024 RESID 24 (E): -2.047 0.494 ----- -1.772 0.602 -0.792 RESID 25 (G): -0.506 ----- ----- -0.549 ----- -0.486 RESID 26 (F): -2.992 -0.215 ----- -0.922 2.919 -1.032 RESID 27 (N): 1.428 -0.182 ----- -0.075 -1.619 0.380 RESID 28 (I): 7.734 -0.075 ----- 1.785 0.649 0.984 RESID 29 (E): 1.349 0.093 ----- -0.187 -0.424 0.546 RESID 30 (T): 0.172 0.230 ----- -0.900 0.916 0.163 RESID 31 (F): -0.119 0.371 ----- 0.593 -0.293 0.235 RESID 32 (E): -2.164 0.100 ----- -0.658 1.397 -0.799 RESID 33 (M): 1.557 0.453 ----- -0.574 -1.162 0.597 RESID 34 (V): -0.979 0.046 ----- -0.005 -1.284 0.014 RESID 35 (G): -0.311 ----- ----- -0.152 ----- -0.390 RESID 36 (T): -2.601 0.504 ----- -0.518 0.409 0.269 RESID 37 (L): -1.954 -0.212 ----- 0.717 0.688 -0.115 RESID 38 (S): -0.143 -0.090 ----- -0.756 0.019 0.182 RESID 39 (N): 0.228 ----- ----- -1.580 -0.372 0.229 RESID 40 (A): ----- 0.049 ----- 0.127 -0.112 ----- RESID 41 (Q): -2.129 0.138 ----- -0.581 -0.796 0.152 RESID 42 (G): 2.918 ----- ----- 0.183 ----- -0.223 RESID 43 (T): -1.455 -1.284 ----- 8.334 0.003 -0.087 RESID 44 (F): 0.477 0.396 ----- -0.993 -1.267 -0.018 RESID 45 (A): -0.124 0.095 ----- -0.337 -0.250 0.422 RESID 46 (L): -0.421 0.108 ----- -0.946 -1.090 -0.400 RESID 47 (V): -1.905 0.482 ----- -0.112 -1.661 0.239 RESID 48 (K): 4.881 0.118 ----- 0.930 -0.565 1.092 RESID 49 (G): 2.111 ----- ----- -0.837 ----- 0.264 RESID 50 (A): 0.082 -0.577 ----- -0.724 -0.577 0.254 RESID 51 (G): -7.260 ----- ----- 0.766 ----- -0.078 RESID 52 (G): -0.935 ----- ----- 0.026 ----- -0.727 RESID 53 (V): 1.324 -0.175 ----- 2.420 -1.435 -0.056 RESID 54 (H): 5.021 -0.395 ----- 0.759 1.949 0.404 RESID 55 (R): -2.864 -0.305 ----- 0.174 -0.488 0.153 RESID 56 (V): 6.410 -0.235 ----- 0.342 -0.549 0.586 RESID 57 (R): 2.287 -0.099 ----- -0.620 1.848 0.572 RESID 58 (V): -0.107 -0.153 ----- 0.467 0.090 -0.183 RESID 59 (G): 2.097 ----- ----- 0.065 ----- 0.465 RESID 60 (D): -0.367 0.258 ----- -0.378 -0.076 -0.348 RESID 61 (Y): -0.886 0.151 ----- -0.063 0.554 -0.518 RESID 62 (L): -0.608 -0.566 ----- -0.091 1.709 0.582 RESID 63 (G): 0.497 ----- ----- -1.046 ----- -0.285 RESID 64 (R): -6.755 0.195 ----- -0.620 0.133 0.115 RESID 65 (N): 6.276 0.694 ----- 0.636 1.105 1.439 RESID 66 (D): -0.996 -0.435 ----- -0.590 0.560 1.569 RESID 67 (G): -5.066 ----- ----- 2.720 ----- -0.837 RESID 68 (K): 2.653 -0.995 ----- 0.079 -0.141 -0.497 RESID 69 (V): -0.377 0.266 ----- -1.304 -0.452 0.657 RESID 70 (V): -1.598 0.035 ----- -0.894 -0.923 0.210 RESID 71 (G): 2.161 ----- ----- 1.099 ----- -0.274 RESID 72 (I): 1.054 0.064 ----- 1.067 0.846 -0.079 RESID 73 (S): 2.154 -0.122 ----- -0.286 0.516 0.179 RESID 74 (E): -1.471 -0.009 ----- -1.202 -1.349 -0.064 RESID 75 (G): -2.500 ----- ----- -0.016 ----- 0.116 RESID 76 (K): 1.784 0.155 ----- 1.191 -0.341 -0.059 RESID 77 (I): -0.425 -0.085 ----- 1.244 2.014 -0.003 RESID 78 (D): -3.411 -0.015 ----- -0.966 0.932 0.431 RESID 79 (V): 5.026 0.172 ----- 0.042 0.176 -0.204 RESID 80 (I): 3.192 0.184 ----- 1.354 2.117 -0.135 RESID 81 (E): -1.346 -0.386 ----- 0.351 -0.542 -0.278 RESID 82 (I): -4.198 0.273 ----- -0.744 0.002 -0.368 RESID 83 (V): -2.008 0.133 ----- -0.432 -0.130 0.229 RESID 84 (P): ----- 0.506 ----- -0.467 -0.402 ----- RESID 85 (D): -1.089 -0.039 ----- -2.067 -0.779 -0.285 RESID 86 (G): 2.384 ----- ----- -0.365 ----- -0.108 RESID 87 (E): -0.813 0.109 ----- -1.512 -0.919 0.289 RESID 88 (G): 3.510 ----- ----- 0.012 ----- 0.253 RESID 89 (N): 1.954 0.221 ----- -0.999 0.866 0.488 RESID 90 (W): -0.251 -0.033 ----- 0.084 0.861 0.115 RESID 91 (L): 0.891 -0.058 ----- 0.249 -1.325 0.361 RESID 92 (E): -1.969 0.686 ----- -1.962 1.080 -0.108 RESID 93 (R): 2.297 0.302 ----- -0.081 2.389 0.819 RESID 94 (P): ----- 0.472 ----- -0.654 1.148 ----- RESID 95 (R): -5.356 0.096 ----- -0.305 -0.395 0.382 RESID 96 (S): -1.788 0.454 ----- -0.103 1.372 0.183 RESID 97 (L): -1.116 0.213 ----- 1.179 1.850 -0.005 RESID 98 (T): -0.916 0.321 ----- -0.661 0.625 0.152 RESID 99 (L): 2.561 -0.038 ----- 0.253 1.792 -0.301 RESID 100 (K): 0.330 -0.043 ----- 0.429 -1.304 0.808 RESID 101 (E): 2.576 -0.485 ----- 0.467 -2.103 -0.174 RESID 102 (R): 0.766 0.019 ----- -0.513 1.695 -0.230 RESID 103 (S): -2.274 -0.207 ----- 0.300 -1.449 0.135 RESID 104 (L): -0.745 -0.341 ----- 0.536 0.809 -0.274 RESID 105 (E): -0.132 -0.199 ----- 1.405 1.400 -0.386 RESID 106 (H): -1.926 ----- ----- -1.672 2.066 0.165 RESID 107 (H): ----- 0.059 ----- 1.143 -0.460 ----- RESID 108 (H): 6.388 ----- ----- 1.952 -0.652 -0.628 DATA CS_STAT_INFO N RMS: 3.272 ppm Count: 99 Average Difference: -0.624 +/- 3.229 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 117 Average Difference: 0.021 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 107 Average Difference: -0.037 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 93 Average Difference: 0.047 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 100 Average Difference: -0.097 +/- 0.493 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.655 -0.280 RESID 2 (L): CA 55.350 55.350 54.997 0.353 RESID 2 (L): CB 42.048 42.048 41.561 0.487 RESID 3 (T): N 114.937 114.937 116.802 -1.865 RESID 3 (T): HA 4.205 4.205 4.581 -0.376 RESID 3 (T): CA 62.493 62.493 61.093 1.400 RESID 3 (T): CB 69.391 69.391 70.113 -0.722 RESID 3 (T): H 8.316 8.316 8.165 0.151 RESID 4 (V): N 122.438 122.438 118.492 3.946 RESID 4 (V): HA 4.068 4.068 4.439 -0.371 RESID 4 (V): CA 62.493 62.493 60.791 1.702 RESID 4 (V): CB 32.358 32.358 33.932 -1.574 RESID 4 (V): H 7.953 7.953 8.200 -0.247 RESID 5 (R): N 124.781 124.781 123.215 1.566 RESID 5 (R): HA 4.350 4.350 4.657 -0.307 RESID 5 (R): CA 55.842 55.842 55.806 0.036 RESID 5 (R): CB 30.643 30.643 29.780 0.863 RESID 5 (R): H 8.319 8.319 8.428 -0.109 RESID 6 (Q): N 121.656 121.656 122.214 -0.558 RESID 6 (Q): CA 55.842 55.842 55.738 0.104 RESID 6 (Q): CB 29.189 29.189 30.262 -1.073 RESID 6 (Q): H 8.373 8.373 8.302 0.071 RESID 7 (K): HA 3.809 3.809 4.634 -0.825 RESID 7 (K): CA 54.832 54.832 56.322 -1.490 RESID 7 (K): CB 30.063 30.063 33.559 -3.496 RESID 8 (G): CA 44.729 44.729 46.219 -1.490 RESID 8 (G): H 8.407 8.407 8.368 0.039 RESID 9 (N): N 118.812 118.812 119.565 -0.753 RESID 9 (N): HA 4.716 4.716 4.849 -0.133 RESID 9 (N): CA 52.883 52.883 53.583 -0.700 RESID 9 (N): CB 38.892 38.892 40.881 -1.989 RESID 9 (N): H 8.337 8.337 8.055 0.282 RESID 10 (K): N 122.131 122.131 122.966 -0.835 RESID 10 (K): HA 4.332 4.332 4.583 -0.251 RESID 10 (K): CA 55.970 55.970 57.093 -1.123 RESID 10 (K): CB 32.574 32.574 33.200 -0.626 RESID 10 (K): H 8.253 8.253 8.553 -0.300 RESID 11 (V): N 123.026 123.026 121.087 1.939 RESID 11 (V): HA 4.136 4.136 4.526 -0.390 RESID 11 (V): CA 62.005 62.005 60.343 1.662 RESID 11 (V): CB 32.822 32.822 33.369 -0.547 RESID 11 (V): H 8.428 8.428 8.280 0.148 RESID 12 (I): N 127.174 127.174 121.014 6.160 RESID 12 (I): HA 4.104 4.104 4.031 0.073 RESID 12 (I): CA 60.002 60.002 62.004 -2.002 RESID 12 (I): CB 37.733 37.733 38.136 -0.403 RESID 12 (I): H 8.345 8.345 8.001 0.344 RESID 13 (K): N 122.906 122.906 126.825 -3.919 RESID 13 (K): HA 3.817 3.817 4.466 -0.649 RESID 13 (K): CA 53.957 53.957 55.192 -1.235 RESID 13 (K): CB 32.517 32.517 32.356 0.161 RESID 13 (K): H 7.662 7.662 8.260 -0.598 RESID 14 (P): HA 3.925 3.925 4.290 -0.365 RESID 14 (P): CA 62.537 62.537 62.441 0.096 RESID 14 (P): CB 31.593 31.593 31.898 -0.305 RESID 15 (D): N 121.969 121.969 119.980 1.989 RESID 15 (D): HA 4.523 4.523 4.774 -0.251 RESID 15 (D): CA 52.974 52.974 53.826 -0.852 RESID 15 (D): CB 40.470 40.470 41.357 -0.887 RESID 15 (D): H 8.607 8.607 8.455 0.152 RESID 16 (E): N 126.813 126.813 122.382 4.431 RESID 16 (E): HA 4.192 4.192 4.454 -0.262 RESID 16 (E): CA 57.651 57.651 56.572 1.079 RESID 16 (E): CB 29.207 29.207 29.474 -0.267 RESID 16 (E): H 9.032 9.032 8.821 0.211 RESID 17 (T): N 110.875 110.875 112.593 -1.718 RESID 17 (T): HA 4.313 4.313 4.411 -0.098 RESID 17 (T): CA 61.660 61.660 62.226 -0.566 RESID 17 (T): CB 69.392 69.392 69.599 -0.207 RESID 17 (T): H 8.453 8.453 7.808 0.645 RESID 18 (R): N 124.313 124.313 121.933 2.380 RESID 18 (R): HA 4.107 4.107 4.688 -0.581 RESID 18 (R): CA 55.933 55.933 55.322 0.611 RESID 18 (R): CB 31.021 31.021 33.009 -1.988 RESID 18 (R): H 6.969 6.969 7.973 -1.004 RESID 19 (V): N 127.750 127.750 121.147 6.603 RESID 19 (V): HA 3.793 3.793 4.294 -0.501 RESID 19 (V): CA 62.530 62.530 61.223 1.307 RESID 19 (V): CB 31.021 31.021 34.198 -3.177 RESID 19 (V): H 8.494 8.494 8.450 0.044 RESID 20 (K): N 129.005 129.005 126.826 2.179 RESID 20 (K): HA 4.082 4.082 4.485 -0.403 RESID 20 (K): CA 56.797 56.797 56.199 0.598 RESID 20 (K): CB 33.025 33.025 32.611 0.415 RESID 20 (K): H 8.406 8.406 8.496 -0.090 RESID 21 (Q): N 122.125 122.125 118.216 3.909 RESID 21 (Q): HA 4.431 4.431 4.601 -0.170 RESID 21 (Q): CA 56.697 56.697 55.328 1.369 RESID 21 (Q): CB 29.207 29.207 31.169 -1.962 RESID 21 (Q): H 9.783 9.783 7.487 2.296 RESID 22 (F): N 126.785 126.785 118.896 7.889 RESID 22 (F): HA 4.292 4.292 4.723 -0.431 RESID 22 (F): CA 61.906 61.906 58.744 3.162 RESID 22 (F): CB 39.105 39.105 39.894 -0.789 RESID 22 (F): H 9.214 9.214 8.530 0.684 RESID 23 (L): N 115.846 115.846 119.911 -4.065 RESID 23 (L): HA 4.120 4.120 4.581 -0.461 RESID 23 (L): CA 56.358 56.358 56.376 -0.018 RESID 23 (L): CB 40.097 40.097 41.815 -1.718 RESID 23 (L): H 9.173 9.173 7.704 1.469 RESID 24 (E): N 117.032 117.032 120.159 -3.127 RESID 24 (E): HA 4.811 4.811 4.301 0.510 RESID 24 (E): CA 56.655 56.655 58.298 -1.643 RESID 24 (E): CB 29.298 29.298 29.043 0.255 RESID 24 (E): H 7.789 7.789 8.932 -1.143 RESID 25 (G): N 105.050 105.050 105.930 -0.880 RESID 25 (G): CA 44.407 44.407 44.797 -0.390 RESID 25 (G): H 7.640 7.640 8.158 -0.518 RESID 26 (F): N 115.467 115.467 118.896 -3.429 RESID 26 (F): HA 4.504 4.504 4.689 -0.185 RESID 26 (F): CA 55.527 55.527 56.232 -0.705 RESID 26 (F): CB 43.117 43.117 40.607 2.510 RESID 26 (F): H 6.508 6.508 7.440 -0.932 RESID 27 (N): N 118.006 118.006 116.479 1.527 RESID 27 (N): HA 4.488 4.488 4.709 -0.221 RESID 27 (N): CA 53.029 53.029 53.289 -0.260 RESID 27 (N): CB 37.718 37.718 39.660 -1.942 RESID 27 (N): H 8.788 8.788 8.381 0.407 RESID 28 (I): N 129.126 129.126 121.240 7.886 RESID 28 (I): HA 3.688 3.688 3.735 -0.047 RESID 28 (I): CA 63.907 63.907 61.996 1.911 RESID 28 (I): CB 39.043 39.043 38.613 0.430 RESID 28 (I): H 9.557 9.557 8.503 1.054 RESID 29 (E): N 120.068 120.068 117.794 2.274 RESID 29 (E): HA 4.229 4.229 4.081 0.148 RESID 29 (E): CA 58.347 58.347 58.642 -0.295 RESID 29 (E): CB 28.129 28.129 28.599 -0.470 RESID 29 (E): H 9.064 9.064 8.603 0.461 RESID 30 (T): N 109.404 109.404 109.896 -0.492 RESID 30 (T): HA 4.303 4.303 4.046 0.257 RESID 30 (T): CA 62.079 62.079 63.354 -1.275 RESID 30 (T): CB 69.583 69.583 68.232 1.351 RESID 30 (T): H 7.789 7.789 7.600 0.189 RESID 31 (F): N 120.250 120.250 120.521 -0.271 RESID 31 (F): HA 5.426 5.426 4.861 0.565 RESID 31 (F): CA 55.456 55.456 55.540 -0.084 RESID 31 (F): CB 39.993 39.993 40.209 -0.216 RESID 31 (F): H 7.236 7.236 7.072 0.164 RESID 32 (E): N 118.531 118.531 119.415 -0.884 RESID 32 (E): HA 4.787 4.787 4.646 0.141 RESID 32 (E): CA 53.929 53.929 54.599 -0.670 RESID 32 (E): CB 33.693 33.693 32.717 0.977 RESID 32 (E): H 8.644 8.644 9.048 -0.404 RESID 33 (M): N 127.438 127.438 127.133 0.305 RESID 33 (M): HA 4.643 4.643 4.263 0.380 RESID 33 (M): CA 56.411 56.411 57.084 -0.673 RESID 33 (M): CB 32.050 32.050 33.020 -0.970 RESID 33 (M): H 9.679 9.679 9.199 0.480 RESID 34 (V): N 119.176 119.176 126.380 -7.204 RESID 34 (V): HA 4.774 4.774 4.419 0.355 RESID 34 (V): CA 60.996 60.996 62.206 -1.210 RESID 34 (V): CB 32.849 32.849 32.896 -0.047 RESID 34 (V): H 8.897 8.897 8.452 0.445 RESID 35 (G): N 108.249 108.249 107.132 1.117 RESID 35 (G): CA 45.184 45.184 45.286 -0.102 RESID 35 (G): H 7.589 7.589 7.897 -0.308 RESID 36 (T): N 110.562 110.562 112.345 -1.783 RESID 36 (T): HA 5.088 5.088 4.547 0.541 RESID 36 (T): CA 60.060 60.060 60.883 -0.823 RESID 36 (T): CB 72.335 72.335 72.076 0.259 RESID 36 (T): H 8.300 8.300 8.232 0.068 RESID 37 (L): N 122.334 122.334 124.340 -2.006 RESID 37 (L): HA 4.705 4.705 4.858 -0.153 RESID 37 (L): CA 54.521 54.521 53.359 1.162 RESID 37 (L): CB 46.315 46.315 45.246 1.069 RESID 37 (L): H 8.886 8.886 8.711 0.175 RESID 38 (S): N 119.156 119.156 119.418 -0.262 RESID 38 (S): HA 5.489 5.489 5.484 0.005 RESID 38 (S): CA 56.819 56.819 57.248 -0.429 RESID 38 (S): CB 64.655 64.655 64.348 0.307 RESID 38 (S): H 8.694 8.694 8.541 0.153 RESID 39 (N): N 124.156 124.156 123.960 0.196 RESID 39 (N): CA 51.804 51.804 53.588 -1.784 RESID 39 (N): CB 38.863 38.863 39.028 -0.165 RESID 39 (N): H 9.068 9.068 8.742 0.326 RESID 40 (A): HA 4.167 4.167 4.104 0.062 RESID 40 (A): CA 54.726 54.726 54.618 0.108 RESID 40 (A): CB 18.211 18.211 18.341 -0.130 RESID 41 (Q): N 114.937 114.937 116.839 -1.902 RESID 41 (Q): HA 4.350 4.350 4.193 0.157 RESID 41 (Q): CA 56.695 56.695 57.138 -0.443 RESID 41 (Q): CB 28.988 28.988 29.861 -0.873 RESID 41 (Q): H 8.399 8.399 8.336 0.063 RESID 42 (G): N 108.502 108.502 104.363 4.139 RESID 42 (G): CA 44.571 44.571 44.371 0.200 RESID 42 (G): H 7.892 7.892 7.569 0.323 RESID 43 (T): N 116.344 116.344 117.400 -1.056 RESID 43 (T): HA 3.749 3.749 5.087 -1.338 RESID 43 (T): CA 69.834 69.834 61.565 8.269 RESID 43 (T): CB 70.316 70.316 69.368 0.948 RESID 43 (T): H 7.762 7.762 7.856 -0.094 RESID 44 (F): N 123.688 123.688 125.584 -1.896 RESID 44 (F): HA 5.106 5.106 5.031 0.075 RESID 44 (F): CA 55.547 55.547 55.858 -0.311 RESID 44 (F): CB 41.905 41.905 41.249 0.656 RESID 44 (F): H 9.283 9.283 8.900 0.383 RESID 45 (A): N 122.438 122.438 122.666 -0.228 RESID 45 (A): HA 4.951 4.951 4.826 0.125 RESID 45 (A): CA 50.110 50.110 50.641 -0.530 RESID 45 (A): CB 21.637 21.637 21.244 0.393 RESID 45 (A): H 9.579 9.579 9.103 0.476 RESID 46 (L): N 121.500 121.500 125.426 -3.926 RESID 46 (L): HA 5.143 5.143 5.143 -0.000 RESID 46 (L): CA 52.982 52.982 53.853 -0.871 RESID 46 (L): CB 42.418 42.418 42.778 -0.360 RESID 46 (L): H 8.472 8.472 8.847 -0.375 RESID 47 (V): N 122.125 122.125 123.110 -0.985 RESID 47 (V): HA 4.915 4.915 4.707 0.208 RESID 47 (V): CA 59.423 59.423 59.066 0.357 RESID 47 (V): CB 34.828 34.828 35.601 -0.773 RESID 47 (V): H 9.175 9.175 8.969 0.206 RESID 48 (K): N 129.000 129.000 124.258 4.742 RESID 48 (K): HA 5.198 5.198 4.910 0.288 RESID 48 (K): CA 54.726 54.726 54.085 0.641 RESID 48 (K): CB 35.033 35.033 35.723 -0.690 RESID 48 (K): H 9.675 9.675 8.536 1.139 RESID 49 (G): N 113.844 113.844 110.248 3.596 RESID 49 (G): CA 44.876 44.876 45.767 -0.891 RESID 49 (G): H 8.792 8.792 8.471 0.321 RESID 50 (A): N 123.844 123.844 120.708 3.136 RESID 50 (A): HA 3.452 3.452 3.420 0.032 RESID 50 (A): CA 52.982 52.982 53.115 -0.133 RESID 50 (A): CB 16.950 16.950 17.365 -0.415 RESID 50 (A): H 8.963 8.963 8.508 0.455 RESID 51 (G): N 105.406 105.406 103.328 2.078 RESID 51 (G): CA 45.544 45.544 45.268 0.276 RESID 51 (G): H 8.582 8.582 8.250 0.332 RESID 52 (G): N 108.644 108.644 106.634 2.010 RESID 52 (G): CA 45.149 45.149 44.988 0.161 RESID 52 (G): H 7.692 7.692 7.826 -0.134 RESID 53 (V): N 121.656 121.656 117.611 4.045 RESID 53 (V): HA 4.587 4.587 4.704 -0.117 RESID 53 (V): CA 61.745 61.745 59.843 1.902 RESID 53 (V): CB 32.967 32.967 33.742 -0.775 RESID 53 (V): H 7.928 7.928 8.231 -0.303 RESID 54 (H): N 128.219 128.219 123.821 4.398 RESID 54 (H): HA 4.623 4.623 4.923 -0.300 RESID 54 (H): CA 54.866 54.866 54.093 0.773 RESID 54 (H): CB 34.303 34.303 32.462 1.841 RESID 54 (H): H 9.188 9.188 8.801 0.387 RESID 55 (R): N 122.125 122.125 125.383 -3.258 RESID 55 (R): HA 5.027 5.027 5.052 -0.025 RESID 55 (R): CA 55.284 55.284 55.479 -0.195 RESID 55 (R): CB 30.757 30.757 31.014 -0.257 RESID 55 (R): H 8.816 8.816 8.725 0.091 RESID 56 (V): N 124.229 124.229 119.743 4.486 RESID 56 (V): HA 4.708 4.708 4.943 -0.235 RESID 56 (V): CA 60.682 60.682 60.352 0.329 RESID 56 (V): CB 35.467 35.467 35.791 -0.324 RESID 56 (V): H 9.444 9.444 8.974 0.470 RESID 57 (R): N 124.554 124.554 121.890 2.664 RESID 57 (R): HA 4.823 4.823 4.676 0.147 RESID 57 (R): CA 53.324 53.324 53.813 -0.489 RESID 57 (R): CB 33.985 33.985 32.127 1.859 RESID 57 (R): H 9.124 9.124 8.111 1.013 RESID 58 (V): N 120.250 120.250 121.192 -0.942 RESID 58 (V): HA 3.355 3.355 3.604 -0.249 RESID 58 (V): CA 65.446 65.446 64.339 1.107 RESID 58 (V): CB 30.932 30.932 30.939 -0.007 RESID 58 (V): H 8.327 8.327 8.425 -0.098 RESID 59 (G): N 117.437 117.437 116.885 0.552 RESID 59 (G): CA 44.575 44.575 44.688 -0.113 RESID 59 (G): H 9.097 9.097 8.684 0.413 RESID 60 (D): N 121.031 121.031 121.961 -0.930 RESID 60 (D): HA 4.951 4.951 4.580 0.371 RESID 60 (D): CA 54.342 54.342 54.764 -0.422 RESID 60 (D): CB 41.758 41.758 42.029 -0.271 RESID 60 (D): H 7.800 7.800 7.921 -0.121 RESID 61 (Y): N 115.406 115.406 116.605 -1.199 RESID 61 (Y): HA 5.590 5.590 5.585 0.005 RESID 61 (Y): CA 56.792 56.792 56.707 0.085 RESID 61 (Y): CB 42.570 42.570 41.743 0.827 RESID 61 (Y): H 7.834 7.834 8.467 -0.633 RESID 62 (L): N 117.750 117.750 121.683 -3.933 RESID 62 (L): HA 4.301 4.301 4.740 -0.439 RESID 62 (L): CA 53.997 53.997 54.904 -0.907 RESID 62 (L): CB 46.770 46.770 46.920 -0.150 RESID 62 (L): H 9.362 9.362 8.340 1.022 RESID 63 (G): N 107.303 107.303 109.559 -2.256 RESID 63 (G): CA 44.288 44.288 45.150 -0.862 RESID 63 (G): H 7.945 7.945 8.587 -0.642 RESID 64 (R): N 113.687 113.687 121.345 -7.658 RESID 64 (R): HA 4.441 4.441 4.234 0.207 RESID 64 (R): CA 57.269 57.269 58.287 -1.018 RESID 64 (R): CB 30.746 30.746 30.414 0.332 RESID 64 (R): H 8.424 8.424 8.588 -0.164 RESID 65 (N): N 121.626 121.626 114.756 6.870 RESID 65 (N): HA 5.499 5.499 4.694 0.805 RESID 65 (N): CA 53.356 53.356 53.177 0.179 RESID 65 (N): CB 39.516 39.516 38.308 1.208 RESID 65 (N): H 9.529 9.529 8.111 1.418 RESID 66 (D): N 116.656 116.656 118.546 -1.890 RESID 66 (D): HA 3.899 3.899 4.356 -0.457 RESID 66 (D): CA 54.788 54.788 54.768 0.020 RESID 66 (D): CB 39.420 39.420 39.714 -0.294 RESID 66 (D): H 9.397 9.397 7.791 1.606 RESID 67 (G): N 100.587 100.587 105.849 -5.262 RESID 67 (G): CA 48.011 48.011 45.388 2.623 RESID 67 (G): H 7.424 7.424 8.209 -0.785 RESID 68 (K): N 130.952 130.952 128.231 2.721 RESID 68 (K): HA 3.848 3.848 4.875 -1.027 RESID 68 (K): CA 54.979 54.979 55.172 -0.193 RESID 68 (K): CB 34.457 34.457 34.478 -0.021 RESID 68 (K): H 8.121 8.121 8.885 -0.764 RESID 69 (V): N 126.813 126.813 127.345 -0.532 RESID 69 (V): HA 4.112 4.112 3.849 0.263 RESID 69 (V): CA 63.283 63.283 63.288 -0.004 RESID 69 (V): CB 30.734 30.734 30.481 0.253 RESID 69 (V): H 9.113 9.113 8.467 0.646 RESID 70 (V): N 122.594 122.594 124.541 -1.947 RESID 70 (V): HA 4.605 4.605 4.583 0.022 RESID 70 (V): CA 60.897 60.897 61.636 -0.739 RESID 70 (V): CB 32.643 32.643 33.584 -0.941 RESID 70 (V): H 8.968 8.968 8.684 0.284 RESID 71 (G): N 110.562 110.562 109.420 1.142 RESID 71 (G): CA 46.199 46.199 44.399 1.800 RESID 71 (G): H 7.638 7.638 8.143 -0.505 RESID 72 (I): N 123.063 123.063 122.476 0.587 RESID 72 (I): HA 4.459 4.459 4.340 0.119 RESID 72 (I): CA 61.374 61.374 60.792 0.582 RESID 72 (I): CB 42.381 42.381 40.267 2.114 RESID 72 (I): H 8.404 8.404 8.461 -0.057 RESID 73 (S): N 123.531 123.531 122.069 1.462 RESID 73 (S): HA 4.723 4.723 4.832 -0.109 RESID 73 (S): CA 56.220 56.220 56.860 -0.640 RESID 73 (S): CB 65.450 65.450 65.269 0.181 RESID 73 (S): H 8.801 8.801 8.842 -0.041 RESID 74 (E): N 116.656 116.656 119.896 -3.240 RESID 74 (E): HA 4.304 4.304 4.364 -0.060 RESID 74 (E): CA 55.730 55.730 55.761 -0.031 RESID 74 (E): CB 29.102 29.102 28.139 0.963 RESID 74 (E): H 8.537 8.537 8.645 -0.108 RESID 75 (G): N 102.989 102.989 107.816 -4.827 RESID 75 (G): CA 45.018 45.018 45.232 -0.214 RESID 75 (G): H 8.124 8.124 7.995 0.129 RESID 76 (K): N 120.094 120.094 118.748 1.346 RESID 76 (K): HA 5.261 5.261 5.190 0.071 RESID 76 (K): CA 56.601 56.601 54.653 1.948 RESID 76 (K): CB 35.411 35.411 35.902 -0.491 RESID 76 (K): H 7.546 7.546 7.593 -0.047 RESID 77 (I): N 121.344 121.344 122.785 -1.441 RESID 77 (I): HA 4.550 4.550 4.650 -0.100 RESID 77 (I): CA 59.847 59.847 58.652 1.195 RESID 77 (I): CB 41.616 41.616 39.606 2.010 RESID 77 (I): H 8.776 8.776 8.649 0.128 RESID 78 (D): N 126.813 126.813 129.572 -2.759 RESID 78 (D): HA 5.201 5.201 5.229 -0.028 RESID 78 (D): CA 54.120 54.120 54.618 -0.498 RESID 78 (D): CB 42.952 42.952 41.998 0.954 RESID 78 (D): H 8.964 8.964 8.502 0.462 RESID 79 (V): N 124.156 124.156 118.483 5.673 RESID 79 (V): HA 5.179 5.179 5.013 0.166 RESID 79 (V): CA 59.274 59.274 59.916 -0.642 RESID 79 (V): CB 36.079 36.079 36.466 -0.387 RESID 79 (V): H 9.060 9.060 9.114 -0.054 RESID 80 (I): N 126.656 126.656 123.186 3.470 RESID 80 (I): HA 4.495 4.495 4.390 0.105 RESID 80 (I): CA 61.183 61.183 59.688 1.495 RESID 80 (I): CB 39.287 39.287 37.432 1.855 RESID 80 (I): H 8.812 8.812 8.949 -0.137 RESID 81 (E): N 126.656 126.656 128.084 -1.428 RESID 81 (E): HA 4.622 4.622 4.730 -0.108 RESID 81 (E): CA 55.074 55.074 54.639 0.435 RESID 81 (E): CB 32.643 32.643 32.868 -0.225 RESID 81 (E): H 8.283 8.283 8.754 -0.471 RESID 82 (I): N 120.094 120.094 122.131 -2.037 RESID 82 (I): HA 5.033 5.033 4.758 0.275 RESID 82 (I): CA 60.228 60.228 59.116 1.112 RESID 82 (I): CB 39.038 39.038 37.553 1.485 RESID 82 (I): H 8.252 8.252 8.441 -0.189 RESID 83 (V): N 120.094 120.094 127.054 -6.960 RESID 83 (V): HA 5.222 5.222 4.840 0.382 RESID 83 (V): CA 57.223 57.223 58.200 -0.977 RESID 83 (V): CB 33.593 33.593 36.602 -3.009 RESID 83 (V): H 9.201 9.201 8.996 0.205 RESID 84 (P): HA 4.375 4.375 4.139 0.236 RESID 84 (P): CA 62.042 62.042 62.526 -0.484 RESID 84 (P): CB 31.857 31.857 32.088 -0.231 RESID 85 (D): N 120.250 120.250 122.744 -2.494 RESID 85 (D): HA 4.505 4.505 4.618 -0.113 RESID 85 (D): CA 52.497 52.497 55.724 -3.227 RESID 85 (D): CB 41.234 41.234 42.028 -0.794 RESID 85 (D): H 8.083 8.083 8.402 -0.319 RESID 86 (G): N 109.156 109.156 105.581 3.575 RESID 86 (G): CA 45.052 45.052 45.541 -0.489 RESID 86 (G): H 8.160 8.160 8.284 -0.124 RESID 87 (E): N 120.719 120.719 120.506 0.213 RESID 87 (E): HA 4.441 4.441 4.476 -0.035 RESID 87 (E): CA 54.979 54.979 55.898 -0.919 RESID 87 (E): CB 30.162 30.162 30.472 -0.310 RESID 87 (E): H 8.663 8.663 8.574 0.089 RESID 88 (G): N 109.312 109.312 107.232 2.080 RESID 88 (G): CA 44.765 44.765 44.596 0.169 RESID 88 (G): H 8.417 8.417 7.996 0.421 RESID 89 (N): N 119.625 119.625 117.633 1.992 RESID 89 (N): HA 4.997 4.997 4.825 0.172 RESID 89 (N): CA 50.970 50.970 51.971 -1.001 RESID 89 (N): CB 40.088 40.088 39.481 0.607 RESID 89 (N): H 8.331 8.331 7.909 0.422 RESID 90 (W): N 121.188 121.188 120.609 0.579 RESID 90 (W): HA 5.161 5.161 4.956 0.205 RESID 90 (W): CA 56.770 56.770 56.787 -0.017 RESID 90 (W): CB 32.261 32.261 31.359 0.902 RESID 90 (W): H 8.538 8.538 8.509 0.029 RESID 91 (L): N 121.031 121.031 119.974 1.057 RESID 91 (L): HA 4.815 4.815 4.816 -0.001 RESID 91 (L): CA 53.356 53.356 52.818 0.538 RESID 91 (L): CB 45.243 45.243 46.634 -1.391 RESID 91 (L): H 9.518 9.518 9.079 0.439 RESID 92 (E): N 119.156 119.156 120.364 -1.208 RESID 92 (E): HA 5.052 5.052 4.607 0.445 RESID 92 (E): CA 55.360 55.360 57.235 -1.875 RESID 92 (E): CB 31.402 31.402 30.494 0.908 RESID 92 (E): H 8.490 8.490 8.574 -0.084 RESID 93 (R): N 124.938 124.938 122.141 2.797 RESID 93 (R): HA 5.064 5.064 4.816 0.248 RESID 93 (R): CA 52.694 52.694 52.673 0.021 RESID 93 (R): CB 34.161 34.161 32.691 1.470 RESID 93 (R): H 9.283 9.283 8.582 0.701 RESID 94 (P): HA 5.243 5.243 4.906 0.337 RESID 94 (P): CA 62.253 62.253 62.757 -0.504 RESID 94 (P): CB 32.574 32.574 31.137 1.437 RESID 95 (R): N 120.416 120.416 125.625 -5.209 RESID 95 (R): HA 4.696 4.696 4.605 0.091 RESID 95 (R): CA 54.623 54.623 54.191 0.432 RESID 95 (R): CB 33.392 33.392 32.966 0.426 RESID 95 (R): H 9.115 9.115 8.704 0.411 RESID 96 (S): N 115.719 115.719 119.004 -3.285 RESID 96 (S): HA 5.781 5.781 5.383 0.398 RESID 96 (S): CA 56.824 56.824 56.597 0.227 RESID 96 (S): CB 65.906 65.906 64.494 1.412 RESID 96 (S): H 8.676 8.676 8.510 0.166 RESID 97 (L): N 126.188 126.188 127.471 -1.283 RESID 97 (L): HA 4.873 4.873 4.710 0.163 RESID 97 (L): CA 55.034 55.034 53.601 1.433 RESID 97 (L): CB 42.931 42.931 41.490 1.441 RESID 97 (L): H 9.030 9.030 9.054 -0.024 RESID 98 (T): N 113.687 113.687 115.078 -1.391 RESID 98 (T): HA 4.869 4.869 4.725 0.144 RESID 98 (T): CA 60.265 60.265 60.425 -0.160 RESID 98 (T): CB 70.650 70.650 70.128 0.522 RESID 98 (T): H 8.410 8.410 8.301 0.109 RESID 99 (L): N 126.344 126.344 123.378 2.966 RESID 99 (L): HA 4.085 4.085 4.165 -0.080 RESID 99 (L): CA 55.771 55.771 55.313 0.458 RESID 99 (L): CB 43.053 43.053 41.837 1.216 RESID 99 (L): H 7.806 7.806 8.412 -0.606 RESID 100 (K): N 128.063 128.063 126.157 1.906 RESID 100 (K): HA 4.395 4.395 4.087 0.308 RESID 100 (K): CA 55.915 55.915 57.200 -1.286 RESID 100 (K): CB 33.060 33.060 32.210 0.850 RESID 100 (K): H 8.816 8.816 8.792 0.024 RESID 101 (E): N 123.531 123.531 125.447 -1.916 RESID 101 (E): HA 3.989 3.989 4.275 -0.286 RESID 101 (E): CA 55.970 55.970 56.909 -0.939 RESID 101 (E): CB 30.589 30.589 30.644 -0.055 RESID 101 (E): H 8.323 8.323 8.856 -0.533 RESID 102 (R): N 122.965 122.965 120.059 2.906 RESID 102 (R): HA 4.367 4.367 4.458 -0.091 RESID 102 (R): CA 55.774 55.774 55.601 0.173 RESID 102 (R): CB 30.559 30.559 31.506 -0.947 RESID 102 (R): H 8.414 8.414 7.989 0.425 RESID 103 (S): N 117.435 117.435 117.822 -0.387 RESID 103 (S): HA 4.431 4.431 4.384 0.047 RESID 103 (S): CA 58.079 58.079 58.367 -0.288 RESID 103 (S): CB 63.554 63.554 63.917 -0.363 RESID 103 (S): H 8.423 8.423 8.333 0.090 RESID 104 (L): N 124.423 124.423 124.181 0.242 RESID 104 (L): HA 4.324 4.324 4.341 -0.017 RESID 104 (L): CA 55.124 55.124 55.908 -0.784 RESID 104 (L): CB 41.989 41.989 42.706 -0.717 RESID 104 (L): H 8.369 8.369 8.396 -0.027 RESID 105 (E): N 120.875 120.875 117.653 3.222 RESID 105 (E): HA 4.014 4.014 4.410 -0.396 RESID 105 (E): CA 57.945 57.945 56.527 1.418 RESID 105 (E): CB 29.846 29.846 29.909 -0.063 RESID 105 (E): H 8.249 8.249 8.508 -0.259 RESID 106 (H): N 120.719 120.719 120.840 -0.121 RESID 106 (H): CA 56.608 56.608 57.015 -0.407 RESID 106 (H): CB 32.448 32.448 30.259 2.189 RESID 106 (H): H 8.274 8.274 7.996 0.278 RESID 107 (H): HA 4.586 4.586 4.504 0.082 RESID 107 (H): CA 55.804 55.804 55.576 0.228 RESID 107 (H): CB 30.424 30.424 31.460 -1.036 RESID 108 (H): N 125.843 125.843 117.414 8.429 RESID 108 (H): CA 57.105 57.105 55.768 1.337 RESID 108 (H): CB 30.424 30.424 31.468 -1.044 RESID 108 (H): H 7.941 7.941 8.595 -0.654 N HA C CA CB H RESID 3 (T): -1.865 -0.376 ----- 1.400 -0.722 0.151 RESID 4 (V): 3.946 -0.371 ----- 1.702 -1.574 -0.247 RESID 5 (R): 1.566 -0.307 ----- 0.036 0.863 -0.109 RESID 6 (Q): -0.558 ----- ----- 0.104 -1.073 0.071 RESID 7 (K): ----- -0.825 ----- -1.490 -3.496 ----- RESID 8 (G): ----- ----- ----- -1.490 ----- 0.039 RESID 9 (N): -0.753 -0.133 ----- -0.700 -1.989 0.282 RESID 10 (K): -0.835 -0.251 ----- -1.123 -0.626 -0.300 RESID 11 (V): 1.939 -0.390 ----- 1.662 -0.547 0.148 RESID 12 (I): 6.160 0.073 ----- -2.002 -0.403 0.344 RESID 13 (K): -3.919 -0.649 ----- -1.235 0.161 -0.598 RESID 14 (P): ----- -0.365 ----- 0.096 -0.305 ----- RESID 15 (D): 1.989 -0.251 ----- -0.852 -0.887 0.152 RESID 16 (E): 4.431 -0.262 ----- 1.079 -0.267 0.211 RESID 17 (T): -1.718 -0.098 ----- -0.566 -0.207 0.645 RESID 18 (R): 2.380 -0.581 ----- 0.611 -1.988 -1.004 RESID 19 (V): 6.603 -0.501 ----- 1.307 -3.177 0.044 RESID 20 (K): 2.179 -0.403 ----- 0.598 0.415 -0.090 RESID 21 (Q): 3.909 -0.170 ----- 1.369 -1.962 2.296 RESID 22 (F): 7.889 -0.431 ----- 3.162 -0.789 0.684 RESID 23 (L): -4.065 -0.461 ----- -0.018 -1.718 1.469 RESID 24 (E): -3.127 0.510 ----- -1.643 0.255 -1.143 RESID 25 (G): -0.880 ----- ----- -0.390 ----- -0.518 RESID 26 (F): -3.429 -0.185 ----- -0.705 2.510 -0.932 RESID 27 (N): 1.527 -0.221 ----- -0.260 -1.942 0.407 RESID 28 (I): 7.886 -0.047 ----- 1.911 0.430 1.054 RESID 29 (E): 2.274 0.148 ----- -0.295 -0.470 0.461 RESID 30 (T): -0.492 0.257 ----- -1.275 1.351 0.189 RESID 31 (F): -0.271 0.565 ----- -0.084 -0.216 0.164 RESID 32 (E): -0.884 0.141 ----- -0.670 0.977 -0.404 RESID 33 (M): 0.305 0.380 ----- -0.673 -0.970 0.480 RESID 34 (V): -7.204 0.355 ----- -1.210 -0.047 0.445 RESID 35 (G): 1.117 ----- ----- -0.102 ----- -0.308 RESID 36 (T): -1.783 0.541 ----- -0.823 0.259 0.068 RESID 37 (L): -2.006 -0.153 ----- 1.162 1.069 0.175 RESID 38 (S): -0.262 0.005 ----- -0.429 0.307 0.153 RESID 39 (N): 0.196 ----- ----- -1.784 -0.165 0.326 RESID 40 (A): ----- 0.062 ----- 0.108 -0.130 ----- RESID 41 (Q): -1.902 0.157 ----- -0.443 -0.873 0.063 RESID 42 (G): 4.139 ----- ----- 0.200 ----- 0.323 RESID 43 (T): -1.056 -1.338 ----- 8.269 0.948 -0.094 RESID 44 (F): -1.896 0.075 ----- -0.311 0.656 0.383 RESID 45 (A): -0.228 0.125 ----- -0.530 0.393 0.476 RESID 46 (L): -3.926 -0.000 ----- -0.871 -0.360 -0.375 RESID 47 (V): -0.985 0.208 ----- 0.357 -0.773 0.206 RESID 48 (K): 4.742 0.288 ----- 0.641 -0.690 1.139 RESID 49 (G): 3.596 ----- ----- -0.891 ----- 0.321 RESID 50 (A): 3.136 0.032 ----- -0.133 -0.415 0.455 RESID 51 (G): 2.078 ----- ----- 0.276 ----- 0.332 RESID 52 (G): 2.010 ----- ----- 0.161 ----- -0.134 RESID 53 (V): 4.045 -0.117 ----- 1.902 -0.775 -0.303 RESID 54 (H): 4.398 -0.300 ----- 0.773 1.841 0.387 RESID 55 (R): -3.258 -0.025 ----- -0.195 -0.257 0.091 RESID 56 (V): 4.486 -0.235 ----- 0.329 -0.324 0.470 RESID 57 (R): 2.664 0.147 ----- -0.489 1.859 1.013 RESID 58 (V): -0.942 -0.249 ----- 1.107 -0.007 -0.098 RESID 59 (G): 0.552 ----- ----- -0.113 ----- 0.413 RESID 60 (D): -0.930 0.371 ----- -0.422 -0.271 -0.121 RESID 61 (Y): -1.199 0.005 ----- 0.085 0.827 -0.633 RESID 62 (L): -3.933 -0.439 ----- -0.907 -0.150 1.022 RESID 63 (G): -2.256 ----- ----- -0.862 ----- -0.642 RESID 64 (R): -7.658 0.207 ----- -1.018 0.332 -0.164 RESID 65 (N): 6.870 0.805 ----- 0.179 1.208 1.418 RESID 66 (D): -1.890 -0.457 ----- 0.020 -0.294 1.606 RESID 67 (G): -5.262 ----- ----- 2.623 ----- -0.785 RESID 68 (K): 2.721 -1.027 ----- -0.193 -0.021 -0.764 RESID 69 (V): -0.532 0.263 ----- -0.004 0.253 0.646 RESID 70 (V): -1.947 0.022 ----- -0.739 -0.941 0.284 RESID 71 (G): 1.142 ----- ----- 1.800 ----- -0.505 RESID 72 (I): 0.587 0.119 ----- 0.582 2.114 -0.057 RESID 73 (S): 1.462 -0.109 ----- -0.640 0.181 -0.041 RESID 74 (E): -3.240 -0.060 ----- -0.031 0.963 -0.108 RESID 75 (G): -4.827 ----- ----- -0.214 ----- 0.129 RESID 76 (K): 1.346 0.071 ----- 1.948 -0.491 -0.047 RESID 77 (I): -1.441 -0.100 ----- 1.195 2.010 0.128 RESID 78 (D): -2.759 -0.028 ----- -0.498 0.954 0.462 RESID 79 (V): 5.673 0.166 ----- -0.642 -0.387 -0.054 RESID 80 (I): 3.470 0.105 ----- 1.495 1.855 -0.137 RESID 81 (E): -1.428 -0.108 ----- 0.435 -0.225 -0.471 RESID 82 (I): -2.037 0.275 ----- 1.112 1.485 -0.189 RESID 83 (V): -6.960 0.382 ----- -0.977 -3.009 0.205 RESID 84 (P): ----- 0.236 ----- -0.484 -0.231 ----- RESID 85 (D): -2.494 -0.113 ----- -3.227 -0.794 -0.319 RESID 86 (G): 3.575 ----- ----- -0.489 ----- -0.124 RESID 87 (E): 0.213 -0.035 ----- -0.919 -0.310 0.089 RESID 88 (G): 2.080 ----- ----- 0.169 ----- 0.421 RESID 89 (N): 1.992 0.172 ----- -1.001 0.607 0.422 RESID 90 (W): 0.579 0.205 ----- -0.017 0.902 0.029 RESID 91 (L): 1.057 -0.001 ----- 0.538 -1.391 0.439 RESID 92 (E): -1.208 0.445 ----- -1.875 0.908 -0.084 RESID 93 (R): 2.797 0.248 ----- 0.021 1.470 0.701 RESID 94 (P): ----- 0.337 ----- -0.504 1.437 ----- RESID 95 (R): -5.209 0.091 ----- 0.432 0.426 0.411 RESID 96 (S): -3.285 0.398 ----- 0.227 1.412 0.166 RESID 97 (L): -1.283 0.163 ----- 1.433 1.441 -0.024 RESID 98 (T): -1.391 0.144 ----- -0.160 0.522 0.109 RESID 99 (L): 2.966 -0.080 ----- 0.458 1.216 -0.606 RESID 100 (K): 1.906 0.308 ----- -1.286 0.850 0.024 RESID 101 (E): -1.916 -0.286 ----- -0.939 -0.055 -0.533 RESID 102 (R): 2.906 -0.091 ----- 0.173 -0.947 0.425 RESID 103 (S): -0.387 0.047 ----- -0.288 -0.363 0.090 RESID 104 (L): 0.242 -0.017 ----- -0.784 -0.717 -0.027 RESID 105 (E): 3.222 -0.396 ----- 1.418 -0.063 -0.259 RESID 106 (H): -0.121 ----- ----- -0.407 2.189 0.278 RESID 107 (H): ----- 0.082 ----- 0.228 -1.036 ----- RESID 108 (H): 8.429 ----- ----- 1.337 -1.044 -0.654 DATA CS_STAT_INFO N RMS: 3.309 ppm Count: 99 Average Difference: -0.339 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 117 Average Difference: -0.004 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 107 Average Difference: -0.049 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 93 Average Difference: 0.027 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 100 Average Difference: -0.120 +/- 0.546 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.670 -0.295 RESID 2 (L): CA 55.350 55.350 54.918 0.432 RESID 2 (L): CB 42.048 42.048 42.480 -0.432 RESID 3 (T): N 114.937 114.937 117.626 -2.689 RESID 3 (T): HA 4.205 4.205 4.575 -0.370 RESID 3 (T): CA 62.493 62.493 61.960 0.533 RESID 3 (T): CB 69.391 69.391 69.603 -0.212 RESID 3 (T): H 8.316 8.316 8.518 -0.202 RESID 4 (V): N 122.438 122.438 126.377 -3.939 RESID 4 (V): HA 4.068 4.068 4.261 -0.193 RESID 4 (V): CA 62.493 62.493 61.911 0.582 RESID 4 (V): CB 32.358 32.358 32.030 0.328 RESID 4 (V): H 7.953 7.953 8.532 -0.579 RESID 5 (R): N 124.781 124.781 129.065 -4.284 RESID 5 (R): HA 4.350 4.350 4.554 -0.204 RESID 5 (R): CA 55.842 55.842 56.043 -0.201 RESID 5 (R): CB 30.643 30.643 30.323 0.320 RESID 5 (R): H 8.319 8.319 8.557 -0.238 RESID 6 (Q): N 121.656 121.656 121.479 0.177 RESID 6 (Q): CA 55.842 55.842 55.379 0.463 RESID 6 (Q): CB 29.189 29.189 29.823 -0.634 RESID 6 (Q): H 8.373 8.373 8.122 0.251 RESID 7 (K): HA 3.809 3.809 4.622 -0.813 RESID 7 (K): CA 54.832 54.832 56.804 -1.972 RESID 7 (K): CB 30.063 30.063 33.559 -3.496 RESID 8 (G): CA 44.729 44.729 45.673 -0.944 RESID 8 (G): H 8.407 8.407 8.573 -0.166 RESID 9 (N): N 118.812 118.812 120.341 -1.529 RESID 9 (N): HA 4.716 4.716 4.926 -0.210 RESID 9 (N): CA 52.883 52.883 53.072 -0.189 RESID 9 (N): CB 38.892 38.892 39.267 -0.375 RESID 9 (N): H 8.337 8.337 8.491 -0.154 RESID 10 (K): N 122.131 122.131 118.839 3.292 RESID 10 (K): HA 4.332 4.332 4.760 -0.428 RESID 10 (K): CA 55.970 55.970 54.554 1.415 RESID 10 (K): CB 32.574 32.574 35.650 -3.076 RESID 10 (K): H 8.253 8.253 8.179 0.074 RESID 11 (V): N 123.026 123.026 115.637 7.389 RESID 11 (V): HA 4.136 4.136 4.619 -0.483 RESID 11 (V): CA 62.005 62.005 60.889 1.116 RESID 11 (V): CB 32.822 32.822 34.772 -1.950 RESID 11 (V): H 8.428 8.428 8.207 0.221 RESID 12 (I): N 127.174 127.174 122.005 5.169 RESID 12 (I): HA 4.104 4.104 4.132 -0.028 RESID 12 (I): CA 60.002 60.002 61.718 -1.716 RESID 12 (I): CB 37.733 37.733 38.254 -0.521 RESID 12 (I): H 8.345 8.345 8.181 0.164 RESID 13 (K): N 122.906 122.906 124.299 -1.393 RESID 13 (K): HA 3.817 3.817 4.253 -0.436 RESID 13 (K): CA 53.957 53.957 55.453 -1.496 RESID 13 (K): CB 32.517 32.517 31.846 0.671 RESID 13 (K): H 7.662 7.662 8.226 -0.564 RESID 14 (P): HA 3.925 3.925 4.184 -0.259 RESID 14 (P): CA 62.537 62.537 62.654 -0.117 RESID 14 (P): CB 31.593 31.593 31.977 -0.385 RESID 15 (D): N 121.969 121.969 121.605 0.364 RESID 15 (D): HA 4.523 4.523 4.653 -0.130 RESID 15 (D): CA 52.974 52.974 53.132 -0.158 RESID 15 (D): CB 40.470 40.470 40.147 0.323 RESID 15 (D): H 8.607 8.607 8.570 0.037 RESID 16 (E): N 126.813 126.813 119.850 6.963 RESID 16 (E): HA 4.192 4.192 4.340 -0.148 RESID 16 (E): CA 57.651 57.651 56.541 1.110 RESID 16 (E): CB 29.207 29.207 29.694 -0.486 RESID 16 (E): H 9.032 9.032 8.122 0.910 RESID 17 (T): N 110.875 110.875 113.784 -2.909 RESID 17 (T): HA 4.313 4.313 4.360 -0.047 RESID 17 (T): CA 61.660 61.660 62.996 -1.336 RESID 17 (T): CB 69.392 69.392 69.569 -0.177 RESID 17 (T): H 8.453 8.453 7.936 0.517 RESID 18 (R): N 124.313 124.313 121.755 2.558 RESID 18 (R): HA 4.107 4.107 4.199 -0.092 RESID 18 (R): CA 55.933 55.933 58.223 -2.290 RESID 18 (R): CB 31.021 31.021 30.119 0.902 RESID 18 (R): H 6.969 6.969 7.998 -1.029 RESID 19 (V): N 127.750 127.750 118.564 9.186 RESID 19 (V): HA 3.793 3.793 4.251 -0.458 RESID 19 (V): CA 62.530 62.530 61.427 1.103 RESID 19 (V): CB 31.021 31.021 32.641 -1.620 RESID 19 (V): H 8.494 8.494 8.262 0.232 RESID 20 (K): N 129.005 129.005 127.839 1.166 RESID 20 (K): HA 4.082 4.082 4.697 -0.615 RESID 20 (K): CA 56.797 56.797 54.676 2.121 RESID 20 (K): CB 33.025 33.025 31.664 1.361 RESID 20 (K): H 8.406 8.406 8.486 -0.080 RESID 21 (Q): N 122.125 122.125 120.698 1.427 RESID 21 (Q): HA 4.431 4.431 4.201 0.230 RESID 21 (Q): CA 56.697 56.697 56.139 0.558 RESID 21 (Q): CB 29.207 29.207 29.347 -0.140 RESID 21 (Q): H 9.783 9.783 8.285 1.498 RESID 22 (F): N 126.785 126.785 121.187 5.598 RESID 22 (F): HA 4.292 4.292 4.252 0.040 RESID 22 (F): CA 61.906 61.906 60.819 1.087 RESID 22 (F): CB 39.105 39.105 39.344 -0.239 RESID 22 (F): H 9.214 9.214 8.669 0.545 RESID 23 (L): N 115.846 115.846 116.657 -0.811 RESID 23 (L): HA 4.120 4.120 4.084 0.036 RESID 23 (L): CA 56.358 56.358 56.814 -0.456 RESID 23 (L): CB 40.097 40.097 40.614 -0.517 RESID 23 (L): H 9.173 9.173 8.322 0.851 RESID 24 (E): N 117.032 117.032 118.563 -1.531 RESID 24 (E): HA 4.811 4.811 4.268 0.543 RESID 24 (E): CA 56.655 56.655 58.670 -2.015 RESID 24 (E): CB 29.298 29.298 28.955 0.343 RESID 24 (E): H 7.789 7.789 8.429 -0.640 RESID 25 (G): N 105.050 105.050 105.842 -0.792 RESID 25 (G): CA 44.407 44.407 45.018 -0.611 RESID 25 (G): H 7.640 7.640 7.352 0.288 RESID 26 (F): N 115.467 115.467 119.207 -3.740 RESID 26 (F): HA 4.504 4.504 4.679 -0.175 RESID 26 (F): CA 55.527 55.527 56.202 -0.674 RESID 26 (F): CB 43.117 43.117 40.884 2.233 RESID 26 (F): H 6.508 6.508 7.681 -1.173 RESID 27 (N): N 118.006 118.006 117.193 0.813 RESID 27 (N): HA 4.488 4.488 4.473 0.015 RESID 27 (N): CA 53.029 53.029 54.618 -1.589 RESID 27 (N): CB 37.718 37.718 38.781 -1.063 RESID 27 (N): H 8.788 8.788 8.566 0.222 RESID 28 (I): N 129.126 129.126 121.591 7.535 RESID 28 (I): HA 3.688 3.688 3.806 -0.118 RESID 28 (I): CA 63.907 63.907 61.731 2.176 RESID 28 (I): CB 39.043 39.043 38.652 0.391 RESID 28 (I): H 9.557 9.557 8.110 1.447 RESID 29 (E): N 120.068 120.068 119.388 0.680 RESID 29 (E): HA 4.229 4.229 4.049 0.180 RESID 29 (E): CA 58.347 58.347 58.722 -0.375 RESID 29 (E): CB 28.129 28.129 29.269 -1.140 RESID 29 (E): H 9.064 9.064 8.621 0.443 RESID 30 (T): N 109.404 109.404 110.536 -1.132 RESID 30 (T): HA 4.303 4.303 4.081 0.222 RESID 30 (T): CA 62.079 62.079 63.260 -1.181 RESID 30 (T): CB 69.583 69.583 68.449 1.134 RESID 30 (T): H 7.789 7.789 7.851 -0.062 RESID 31 (F): N 120.250 120.250 120.151 0.099 RESID 31 (F): HA 5.426 5.426 4.927 0.499 RESID 31 (F): CA 55.456 55.456 55.775 -0.319 RESID 31 (F): CB 39.993 39.993 40.005 -0.012 RESID 31 (F): H 7.236 7.236 6.859 0.378 RESID 32 (E): N 118.531 118.531 120.104 -1.573 RESID 32 (E): HA 4.787 4.787 4.690 0.097 RESID 32 (E): CA 53.929 53.929 55.044 -1.115 RESID 32 (E): CB 33.693 33.693 33.584 0.109 RESID 32 (E): H 8.644 8.644 9.164 -0.520 RESID 33 (M): N 127.438 127.438 125.916 1.522 RESID 33 (M): HA 4.643 4.643 4.237 0.406 RESID 33 (M): CA 56.411 56.411 57.179 -0.768 RESID 33 (M): CB 32.050 32.050 32.640 -0.590 RESID 33 (M): H 9.679 9.679 9.169 0.510 RESID 34 (V): N 119.176 119.176 124.486 -5.310 RESID 34 (V): HA 4.774 4.774 4.392 0.382 RESID 34 (V): CA 60.996 60.996 61.252 -0.256 RESID 34 (V): CB 32.849 32.849 33.394 -0.545 RESID 34 (V): H 8.897 8.897 8.715 0.182 RESID 35 (G): N 108.249 108.249 107.827 0.422 RESID 35 (G): CA 45.184 45.184 45.474 -0.290 RESID 35 (G): H 7.589 7.589 7.943 -0.354 RESID 36 (T): N 110.562 110.562 112.489 -1.927 RESID 36 (T): HA 5.088 5.088 4.624 0.464 RESID 36 (T): CA 60.060 60.060 60.343 -0.283 RESID 36 (T): CB 72.335 72.335 71.877 0.458 RESID 36 (T): H 8.300 8.300 8.114 0.186 RESID 37 (L): N 122.334 122.334 124.567 -2.233 RESID 37 (L): HA 4.705 4.705 4.914 -0.209 RESID 37 (L): CA 54.521 54.521 53.624 0.897 RESID 37 (L): CB 46.315 46.315 45.530 0.785 RESID 37 (L): H 8.886 8.886 8.834 0.052 RESID 38 (S): N 119.156 119.156 119.026 0.130 RESID 38 (S): HA 5.489 5.489 5.594 -0.105 RESID 38 (S): CA 56.819 56.819 57.286 -0.467 RESID 38 (S): CB 64.655 64.655 65.144 -0.489 RESID 38 (S): H 8.694 8.694 8.475 0.219 RESID 39 (N): N 124.156 124.156 121.768 2.388 RESID 39 (N): CA 51.804 51.804 53.470 -1.666 RESID 39 (N): CB 38.863 38.863 39.283 -0.420 RESID 39 (N): H 9.068 9.068 8.859 0.209 RESID 40 (A): HA 4.167 4.167 4.122 0.045 RESID 40 (A): CA 54.726 54.726 54.596 0.130 RESID 40 (A): CB 18.211 18.211 18.355 -0.144 RESID 41 (Q): N 114.937 114.937 117.022 -2.085 RESID 41 (Q): HA 4.350 4.350 4.203 0.147 RESID 41 (Q): CA 56.695 56.695 57.192 -0.497 RESID 41 (Q): CB 28.988 28.988 29.780 -0.792 RESID 41 (Q): H 8.399 8.399 8.257 0.142 RESID 42 (G): N 108.502 108.502 105.878 2.624 RESID 42 (G): CA 44.571 44.571 44.389 0.182 RESID 42 (G): H 7.892 7.892 8.085 -0.193 RESID 43 (T): N 116.344 116.344 117.961 -1.617 RESID 43 (T): HA 3.749 3.749 5.179 -1.430 RESID 43 (T): CA 69.834 69.834 61.234 8.600 RESID 43 (T): CB 70.316 70.316 70.549 -0.232 RESID 43 (T): H 7.762 7.762 7.896 -0.134 RESID 44 (F): N 123.688 123.688 123.239 0.449 RESID 44 (F): HA 5.106 5.106 4.778 0.328 RESID 44 (F): CA 55.547 55.547 56.463 -0.916 RESID 44 (F): CB 41.905 41.905 43.509 -1.604 RESID 44 (F): H 9.283 9.283 9.270 0.013 RESID 45 (A): N 122.438 122.438 122.981 -0.543 RESID 45 (A): HA 4.951 4.951 4.872 0.079 RESID 45 (A): CA 50.110 50.110 50.616 -0.506 RESID 45 (A): CB 21.637 21.637 21.631 0.006 RESID 45 (A): H 9.579 9.579 9.277 0.302 RESID 46 (L): N 121.500 121.500 123.895 -2.395 RESID 46 (L): HA 5.143 5.143 5.515 -0.372 RESID 46 (L): CA 52.982 52.982 53.580 -0.598 RESID 46 (L): CB 42.418 42.418 43.617 -1.198 RESID 46 (L): H 8.472 8.472 8.901 -0.429 RESID 47 (V): N 122.125 122.125 123.639 -1.514 RESID 47 (V): HA 4.915 4.915 4.555 0.360 RESID 47 (V): CA 59.423 59.423 58.827 0.596 RESID 47 (V): CB 34.828 34.828 36.401 -1.573 RESID 47 (V): H 9.175 9.175 8.859 0.316 RESID 48 (K): N 129.000 129.000 124.319 4.681 RESID 48 (K): HA 5.198 5.198 5.095 0.103 RESID 48 (K): CA 54.726 54.726 53.849 0.877 RESID 48 (K): CB 35.033 35.033 35.253 -0.220 RESID 48 (K): H 9.675 9.675 8.770 0.905 RESID 49 (G): N 113.844 113.844 111.627 2.217 RESID 49 (G): CA 44.876 44.876 45.500 -0.624 RESID 49 (G): H 8.792 8.792 8.270 0.522 RESID 50 (A): N 123.844 123.844 123.586 0.258 RESID 50 (A): HA 3.452 3.452 3.927 -0.475 RESID 50 (A): CA 52.982 52.982 53.368 -0.386 RESID 50 (A): CB 16.950 16.950 16.758 0.192 RESID 50 (A): H 8.963 8.963 8.630 0.333 RESID 51 (G): N 105.406 105.406 111.699 -6.293 RESID 51 (G): CA 45.544 45.544 45.024 0.520 RESID 51 (G): H 8.582 8.582 8.545 0.037 RESID 52 (G): N 108.644 108.644 109.528 -0.884 RESID 52 (G): CA 45.149 45.149 45.195 -0.046 RESID 52 (G): H 7.692 7.692 8.364 -0.672 RESID 53 (V): N 121.656 121.656 120.308 1.348 RESID 53 (V): HA 4.587 4.587 4.748 -0.161 RESID 53 (V): CA 61.745 61.745 59.953 1.792 RESID 53 (V): CB 32.967 32.967 34.404 -1.437 RESID 53 (V): H 7.928 7.928 8.002 -0.074 RESID 54 (H): N 128.219 128.219 123.896 4.323 RESID 54 (H): HA 4.623 4.623 5.005 -0.382 RESID 54 (H): CA 54.866 54.866 53.944 0.922 RESID 54 (H): CB 34.303 34.303 32.922 1.381 RESID 54 (H): H 9.188 9.188 8.905 0.283 RESID 55 (R): N 122.125 122.125 123.713 -1.588 RESID 55 (R): HA 5.027 5.027 5.388 -0.361 RESID 55 (R): CA 55.284 55.284 54.839 0.445 RESID 55 (R): CB 30.757 30.757 32.035 -1.278 RESID 55 (R): H 8.816 8.816 8.609 0.207 RESID 56 (V): N 124.229 124.229 117.477 6.752 RESID 56 (V): HA 4.708 4.708 5.047 -0.339 RESID 56 (V): CA 60.682 60.682 60.115 0.567 RESID 56 (V): CB 35.467 35.467 35.872 -0.405 RESID 56 (V): H 9.444 9.444 9.015 0.429 RESID 57 (R): N 124.554 124.554 122.397 2.157 RESID 57 (R): HA 4.823 4.823 4.695 0.128 RESID 57 (R): CA 53.324 53.324 53.708 -0.384 RESID 57 (R): CB 33.985 33.985 32.547 1.438 RESID 57 (R): H 9.124 9.124 8.890 0.234 RESID 58 (V): N 120.250 120.250 120.316 -0.066 RESID 58 (V): HA 3.355 3.355 3.536 -0.181 RESID 58 (V): CA 65.446 65.446 65.191 0.255 RESID 58 (V): CB 30.932 30.932 31.831 -0.898 RESID 58 (V): H 8.327 8.327 8.397 -0.070 RESID 59 (G): N 117.437 117.437 115.883 1.554 RESID 59 (G): CA 44.575 44.575 44.546 0.029 RESID 59 (G): H 9.097 9.097 8.577 0.520 RESID 60 (D): N 121.031 121.031 121.835 -0.804 RESID 60 (D): HA 4.951 4.951 4.514 0.437 RESID 60 (D): CA 54.342 54.342 55.630 -1.288 RESID 60 (D): CB 41.758 41.758 41.441 0.317 RESID 60 (D): H 7.800 7.800 7.907 -0.107 RESID 61 (Y): N 115.406 115.406 115.065 0.341 RESID 61 (Y): HA 5.590 5.590 5.332 0.258 RESID 61 (Y): CA 56.792 56.792 56.885 -0.093 RESID 61 (Y): CB 42.570 42.570 42.208 0.362 RESID 61 (Y): H 7.834 7.834 8.263 -0.429 RESID 62 (L): N 117.750 117.750 121.213 -3.463 RESID 62 (L): HA 4.301 4.301 4.698 -0.397 RESID 62 (L): CA 53.997 53.997 54.825 -0.828 RESID 62 (L): CB 46.770 46.770 47.188 -0.418 RESID 62 (L): H 9.362 9.362 8.757 0.605 RESID 63 (G): N 107.303 107.303 109.138 -1.835 RESID 63 (G): CA 44.288 44.288 45.095 -0.807 RESID 63 (G): H 7.945 7.945 8.638 -0.693 RESID 64 (R): N 113.687 113.687 121.156 -7.469 RESID 64 (R): HA 4.441 4.441 4.248 0.193 RESID 64 (R): CA 57.269 57.269 57.852 -0.583 RESID 64 (R): CB 30.746 30.746 30.449 0.297 RESID 64 (R): H 8.424 8.424 8.497 -0.073 RESID 65 (N): N 121.626 121.626 115.940 5.686 RESID 65 (N): HA 5.499 5.499 4.714 0.785 RESID 65 (N): CA 53.356 53.356 52.989 0.367 RESID 65 (N): CB 39.516 39.516 38.313 1.203 RESID 65 (N): H 9.529 9.529 8.004 1.525 RESID 66 (D): N 116.656 116.656 117.214 -0.558 RESID 66 (D): HA 3.899 3.899 4.349 -0.450 RESID 66 (D): CA 54.788 54.788 55.350 -0.562 RESID 66 (D): CB 39.420 39.420 38.823 0.597 RESID 66 (D): H 9.397 9.397 7.881 1.516 RESID 67 (G): N 100.587 100.587 105.641 -5.054 RESID 67 (G): CA 48.011 48.011 45.267 2.744 RESID 67 (G): H 7.424 7.424 8.239 -0.815 RESID 68 (K): N 130.952 130.952 128.277 2.675 RESID 68 (K): HA 3.848 3.848 4.694 -0.846 RESID 68 (K): CA 54.979 54.979 55.064 -0.085 RESID 68 (K): CB 34.457 34.457 34.462 -0.005 RESID 68 (K): H 8.121 8.121 8.701 -0.580 RESID 69 (V): N 126.813 126.813 127.234 -0.421 RESID 69 (V): HA 4.112 4.112 3.789 0.323 RESID 69 (V): CA 63.283 63.283 64.272 -0.989 RESID 69 (V): CB 30.734 30.734 31.265 -0.531 RESID 69 (V): H 9.113 9.113 8.372 0.741 RESID 70 (V): N 122.594 122.594 123.394 -0.800 RESID 70 (V): HA 4.605 4.605 4.527 0.078 RESID 70 (V): CA 60.897 60.897 61.469 -0.572 RESID 70 (V): CB 32.643 32.643 33.544 -0.901 RESID 70 (V): H 8.968 8.968 8.618 0.350 RESID 71 (G): N 110.562 110.562 109.716 0.846 RESID 71 (G): CA 46.199 46.199 44.321 1.878 RESID 71 (G): H 7.638 7.638 8.101 -0.463 RESID 72 (I): N 123.063 123.063 122.865 0.198 RESID 72 (I): HA 4.459 4.459 4.356 0.103 RESID 72 (I): CA 61.374 61.374 60.741 0.633 RESID 72 (I): CB 42.381 42.381 40.061 2.320 RESID 72 (I): H 8.404 8.404 8.424 -0.020 RESID 73 (S): N 123.531 123.531 123.318 0.213 RESID 73 (S): HA 4.723 4.723 4.898 -0.175 RESID 73 (S): CA 56.220 56.220 56.878 -0.658 RESID 73 (S): CB 65.450 65.450 64.815 0.635 RESID 73 (S): H 8.801 8.801 8.912 -0.111 RESID 74 (E): N 116.656 116.656 117.789 -1.133 RESID 74 (E): HA 4.304 4.304 4.370 -0.066 RESID 74 (E): CA 55.730 55.730 57.338 -1.608 RESID 74 (E): CB 29.102 29.102 30.323 -1.221 RESID 74 (E): H 8.537 8.537 8.604 -0.067 RESID 75 (G): N 102.989 102.989 106.259 -3.270 RESID 75 (G): CA 45.018 45.018 45.048 -0.030 RESID 75 (G): H 8.124 8.124 8.410 -0.286 RESID 76 (K): N 120.094 120.094 116.784 3.310 RESID 76 (K): HA 5.261 5.261 4.969 0.292 RESID 76 (K): CA 56.601 56.601 54.855 1.746 RESID 76 (K): CB 35.411 35.411 35.261 0.150 RESID 76 (K): H 7.546 7.546 7.312 0.234 RESID 77 (I): N 121.344 121.344 122.220 -0.876 RESID 77 (I): HA 4.550 4.550 4.723 -0.173 RESID 77 (I): CA 59.847 59.847 58.501 1.346 RESID 77 (I): CB 41.616 41.616 39.742 1.874 RESID 77 (I): H 8.776 8.776 8.691 0.085 RESID 78 (D): N 126.813 126.813 129.221 -2.408 RESID 78 (D): HA 5.201 5.201 5.114 0.087 RESID 78 (D): CA 54.120 54.120 54.771 -0.651 RESID 78 (D): CB 42.952 42.952 41.953 0.999 RESID 78 (D): H 8.964 8.964 8.488 0.476 RESID 79 (V): N 124.156 124.156 117.997 6.159 RESID 79 (V): HA 5.179 5.179 5.055 0.124 RESID 79 (V): CA 59.274 59.274 59.829 -0.555 RESID 79 (V): CB 36.079 36.079 36.455 -0.376 RESID 79 (V): H 9.060 9.060 9.101 -0.041 RESID 80 (I): N 126.656 126.656 122.698 3.958 RESID 80 (I): HA 4.495 4.495 4.385 0.110 RESID 80 (I): CA 61.183 61.183 59.627 1.556 RESID 80 (I): CB 39.287 39.287 37.372 1.915 RESID 80 (I): H 8.812 8.812 8.911 -0.099 RESID 81 (E): N 126.656 126.656 128.176 -1.520 RESID 81 (E): HA 4.622 4.622 4.913 -0.291 RESID 81 (E): CA 55.074 55.074 54.844 0.230 RESID 81 (E): CB 32.643 32.643 33.043 -0.400 RESID 81 (E): H 8.283 8.283 8.555 -0.272 RESID 82 (I): N 120.094 120.094 122.369 -2.275 RESID 82 (I): HA 5.033 5.033 5.041 -0.008 RESID 82 (I): CA 60.228 60.228 59.130 1.098 RESID 82 (I): CB 39.038 39.038 37.947 1.091 RESID 82 (I): H 8.252 8.252 8.669 -0.417 RESID 83 (V): N 120.094 120.094 121.015 -0.921 RESID 83 (V): HA 5.222 5.222 5.088 0.134 RESID 83 (V): CA 57.223 57.223 57.896 -0.673 RESID 83 (V): CB 33.593 33.593 33.763 -0.170 RESID 83 (V): H 9.201 9.201 9.012 0.189 RESID 84 (P): HA 4.375 4.375 4.442 -0.067 RESID 84 (P): CA 62.042 62.042 62.496 -0.454 RESID 84 (P): CB 31.857 31.857 32.571 -0.714 RESID 85 (D): N 120.250 120.250 120.425 -0.175 RESID 85 (D): HA 4.505 4.505 4.615 -0.110 RESID 85 (D): CA 52.497 52.497 54.498 -2.001 RESID 85 (D): CB 41.234 41.234 42.525 -1.291 RESID 85 (D): H 8.083 8.083 8.242 -0.159 RESID 86 (G): N 109.156 109.156 106.722 2.434 RESID 86 (G): CA 45.052 45.052 45.545 -0.494 RESID 86 (G): H 8.160 8.160 8.357 -0.197 RESID 87 (E): N 120.719 120.719 119.940 0.779 RESID 87 (E): HA 4.441 4.441 4.529 -0.088 RESID 87 (E): CA 54.979 54.979 56.284 -1.305 RESID 87 (E): CB 30.162 30.162 30.967 -0.805 RESID 87 (E): H 8.663 8.663 8.414 0.249 RESID 88 (G): N 109.312 109.312 108.040 1.272 RESID 88 (G): CA 44.765 44.765 44.952 -0.187 RESID 88 (G): H 8.417 8.417 8.002 0.415 RESID 89 (N): N 119.625 119.625 120.891 -1.266 RESID 89 (N): HA 4.997 4.997 4.593 0.404 RESID 89 (N): CA 50.970 50.970 54.330 -3.360 RESID 89 (N): CB 40.088 40.088 39.036 1.052 RESID 89 (N): H 8.331 8.331 7.941 0.390 RESID 90 (W): N 121.188 121.188 117.884 3.304 RESID 90 (W): HA 5.161 5.161 5.212 -0.051 RESID 90 (W): CA 56.770 56.770 56.509 0.261 RESID 90 (W): CB 32.261 32.261 32.131 0.130 RESID 90 (W): H 8.538 8.538 8.206 0.332 RESID 91 (L): N 121.031 121.031 117.627 3.404 RESID 91 (L): HA 4.815 4.815 4.777 0.038 RESID 91 (L): CA 53.356 53.356 53.433 -0.077 RESID 91 (L): CB 45.243 45.243 46.970 -1.727 RESID 91 (L): H 9.518 9.518 9.126 0.392 RESID 92 (E): N 119.156 119.156 121.128 -1.972 RESID 92 (E): HA 5.052 5.052 4.679 0.373 RESID 92 (E): CA 55.360 55.360 56.302 -0.942 RESID 92 (E): CB 31.402 31.402 30.570 0.832 RESID 92 (E): H 8.490 8.490 8.594 -0.104 RESID 93 (R): N 124.938 124.938 122.151 2.787 RESID 93 (R): HA 5.064 5.064 4.735 0.329 RESID 93 (R): CA 52.694 52.694 52.650 0.044 RESID 93 (R): CB 34.161 34.161 31.960 2.200 RESID 93 (R): H 9.283 9.283 8.620 0.663 RESID 94 (P): HA 5.243 5.243 4.863 0.380 RESID 94 (P): CA 62.253 62.253 62.897 -0.644 RESID 94 (P): CB 32.574 32.574 31.381 1.193 RESID 95 (R): N 120.416 120.416 125.331 -4.915 RESID 95 (R): HA 4.696 4.696 4.629 0.067 RESID 95 (R): CA 54.623 54.623 54.713 -0.090 RESID 95 (R): CB 33.392 33.392 33.472 -0.080 RESID 95 (R): H 9.115 9.115 9.029 0.086 RESID 96 (S): N 115.719 115.719 118.229 -2.510 RESID 96 (S): HA 5.781 5.781 5.304 0.477 RESID 96 (S): CA 56.824 56.824 57.193 -0.368 RESID 96 (S): CB 65.906 65.906 64.185 1.721 RESID 96 (S): H 8.676 8.676 8.654 0.022 RESID 97 (L): N 126.188 126.188 128.103 -1.915 RESID 97 (L): HA 4.873 4.873 4.662 0.211 RESID 97 (L): CA 55.034 55.034 54.175 0.859 RESID 97 (L): CB 42.931 42.931 41.023 1.908 RESID 97 (L): H 9.030 9.030 9.052 -0.022 RESID 98 (T): N 113.687 113.687 114.631 -0.944 RESID 98 (T): HA 4.869 4.869 4.571 0.298 RESID 98 (T): CA 60.265 60.265 61.072 -0.807 RESID 98 (T): CB 70.650 70.650 70.287 0.363 RESID 98 (T): H 8.410 8.410 8.129 0.281 RESID 99 (L): N 126.344 126.344 123.070 3.274 RESID 99 (L): HA 4.085 4.085 4.058 0.027 RESID 99 (L): CA 55.771 55.771 56.453 -0.682 RESID 99 (L): CB 43.053 43.053 42.750 0.303 RESID 99 (L): H 7.806 7.806 8.065 -0.259 RESID 100 (K): N 128.063 128.063 124.810 3.253 RESID 100 (K): HA 4.395 4.395 4.067 0.328 RESID 100 (K): CA 55.915 55.915 57.851 -1.936 RESID 100 (K): CB 33.060 33.060 31.967 1.093 RESID 100 (K): H 8.816 8.816 8.279 0.537 RESID 101 (E): N 123.531 123.531 123.614 -0.083 RESID 101 (E): HA 3.989 3.989 4.558 -0.569 RESID 101 (E): CA 55.970 55.970 55.309 0.661 RESID 101 (E): CB 30.589 30.589 30.571 0.018 RESID 101 (E): H 8.323 8.323 8.355 -0.032 RESID 102 (R): N 122.965 122.965 121.338 1.627 RESID 102 (R): HA 4.367 4.367 4.263 0.104 RESID 102 (R): CA 55.774 55.774 56.830 -1.056 RESID 102 (R): CB 30.559 30.559 30.400 0.159 RESID 102 (R): H 8.414 8.414 8.496 -0.082 RESID 103 (S): N 117.435 117.435 117.340 0.095 RESID 103 (S): HA 4.431 4.431 4.564 -0.133 RESID 103 (S): CA 58.079 58.079 57.279 0.800 RESID 103 (S): CB 63.554 63.554 64.248 -0.694 RESID 103 (S): H 8.423 8.423 8.286 0.137 RESID 104 (L): N 124.423 124.423 118.359 6.064 RESID 104 (L): HA 4.324 4.324 4.772 -0.448 RESID 104 (L): CA 55.124 55.124 54.032 1.092 RESID 104 (L): CB 41.989 41.989 44.474 -2.485 RESID 104 (L): H 8.369 8.369 8.053 0.316 RESID 105 (E): N 120.875 120.875 120.088 0.787 RESID 105 (E): HA 4.014 4.014 4.571 -0.557 RESID 105 (E): CA 57.945 57.945 55.720 2.225 RESID 105 (E): CB 29.846 29.846 29.291 0.555 RESID 105 (E): H 8.249 8.249 8.639 -0.390 RESID 106 (H): N 120.719 120.719 117.408 3.311 RESID 106 (H): CA 56.608 56.608 55.187 1.421 RESID 106 (H): CB 32.448 32.448 30.468 1.980 RESID 106 (H): H 8.274 8.274 7.445 0.829 RESID 107 (H): HA 4.586 4.586 4.946 -0.360 RESID 107 (H): CA 55.804 55.804 56.056 -0.252 RESID 107 (H): CB 30.424 30.424 30.908 -0.484 RESID 108 (H): N 125.843 125.843 121.401 4.442 RESID 108 (H): CA 57.105 57.105 55.297 1.808 RESID 108 (H): CB 30.424 30.424 31.924 -1.500 RESID 108 (H): H 7.941 7.941 8.777 -0.836 N HA C CA CB H RESID 3 (T): -2.689 -0.370 ----- 0.533 -0.212 -0.202 RESID 4 (V): -3.939 -0.193 ----- 0.582 0.328 -0.579 RESID 5 (R): -4.284 -0.204 ----- -0.201 0.320 -0.238 RESID 6 (Q): 0.177 ----- ----- 0.463 -0.634 0.251 RESID 7 (K): ----- -0.813 ----- -1.972 -3.496 ----- RESID 8 (G): ----- ----- ----- -0.944 ----- -0.166 RESID 9 (N): -1.529 -0.210 ----- -0.189 -0.375 -0.154 RESID 10 (K): 3.292 -0.428 ----- 1.415 -3.076 0.074 RESID 11 (V): 7.389 -0.483 ----- 1.116 -1.950 0.221 RESID 12 (I): 5.169 -0.028 ----- -1.716 -0.521 0.164 RESID 13 (K): -1.393 -0.436 ----- -1.496 0.671 -0.564 RESID 14 (P): ----- -0.259 ----- -0.117 -0.385 ----- RESID 15 (D): 0.364 -0.130 ----- -0.158 0.323 0.037 RESID 16 (E): 6.963 -0.148 ----- 1.110 -0.486 0.910 RESID 17 (T): -2.909 -0.047 ----- -1.336 -0.177 0.517 RESID 18 (R): 2.558 -0.092 ----- -2.290 0.902 -1.029 RESID 19 (V): 9.186 -0.458 ----- 1.103 -1.620 0.232 RESID 20 (K): 1.166 -0.615 ----- 2.121 1.361 -0.080 RESID 21 (Q): 1.427 0.230 ----- 0.558 -0.140 1.498 RESID 22 (F): 5.598 0.040 ----- 1.087 -0.239 0.545 RESID 23 (L): -0.811 0.036 ----- -0.456 -0.517 0.851 RESID 24 (E): -1.531 0.543 ----- -2.015 0.343 -0.640 RESID 25 (G): -0.792 ----- ----- -0.611 ----- 0.288 RESID 26 (F): -3.740 -0.175 ----- -0.674 2.233 -1.173 RESID 27 (N): 0.813 0.015 ----- -1.589 -1.063 0.222 RESID 28 (I): 7.535 -0.118 ----- 2.176 0.391 1.447 RESID 29 (E): 0.680 0.180 ----- -0.375 -1.140 0.443 RESID 30 (T): -1.132 0.222 ----- -1.181 1.134 -0.062 RESID 31 (F): 0.099 0.499 ----- -0.319 -0.012 0.378 RESID 32 (E): -1.573 0.097 ----- -1.115 0.109 -0.520 RESID 33 (M): 1.522 0.406 ----- -0.768 -0.590 0.510 RESID 34 (V): -5.310 0.382 ----- -0.256 -0.545 0.182 RESID 35 (G): 0.422 ----- ----- -0.290 ----- -0.354 RESID 36 (T): -1.927 0.464 ----- -0.283 0.458 0.186 RESID 37 (L): -2.233 -0.209 ----- 0.897 0.785 0.052 RESID 38 (S): 0.130 -0.105 ----- -0.467 -0.489 0.219 RESID 39 (N): 2.388 ----- ----- -1.666 -0.420 0.209 RESID 40 (A): ----- 0.045 ----- 0.130 -0.144 ----- RESID 41 (Q): -2.085 0.147 ----- -0.497 -0.792 0.142 RESID 42 (G): 2.624 ----- ----- 0.182 ----- -0.193 RESID 43 (T): -1.617 -1.430 ----- 8.600 -0.232 -0.134 RESID 44 (F): 0.449 0.328 ----- -0.916 -1.604 0.013 RESID 45 (A): -0.543 0.079 ----- -0.506 0.006 0.302 RESID 46 (L): -2.395 -0.372 ----- -0.598 -1.198 -0.429 RESID 47 (V): -1.514 0.360 ----- 0.596 -1.573 0.316 RESID 48 (K): 4.681 0.103 ----- 0.877 -0.220 0.905 RESID 49 (G): 2.217 ----- ----- -0.624 ----- 0.522 RESID 50 (A): 0.258 -0.475 ----- -0.386 0.192 0.333 RESID 51 (G): -6.293 ----- ----- 0.520 ----- 0.037 RESID 52 (G): -0.884 ----- ----- -0.046 ----- -0.672 RESID 53 (V): 1.348 -0.161 ----- 1.792 -1.437 -0.074 RESID 54 (H): 4.323 -0.382 ----- 0.922 1.381 0.283 RESID 55 (R): -1.588 -0.361 ----- 0.445 -1.278 0.207 RESID 56 (V): 6.752 -0.339 ----- 0.567 -0.405 0.429 RESID 57 (R): 2.157 0.128 ----- -0.384 1.438 0.234 RESID 58 (V): -0.066 -0.181 ----- 0.255 -0.898 -0.070 RESID 59 (G): 1.554 ----- ----- 0.029 ----- 0.520 RESID 60 (D): -0.804 0.437 ----- -1.288 0.317 -0.107 RESID 61 (Y): 0.341 0.258 ----- -0.093 0.362 -0.429 RESID 62 (L): -3.463 -0.397 ----- -0.828 -0.418 0.605 RESID 63 (G): -1.835 ----- ----- -0.807 ----- -0.693 RESID 64 (R): -7.469 0.193 ----- -0.583 0.297 -0.073 RESID 65 (N): 5.686 0.785 ----- 0.367 1.203 1.525 RESID 66 (D): -0.558 -0.450 ----- -0.562 0.597 1.516 RESID 67 (G): -5.054 ----- ----- 2.744 ----- -0.815 RESID 68 (K): 2.675 -0.846 ----- -0.085 -0.005 -0.580 RESID 69 (V): -0.421 0.323 ----- -0.989 -0.531 0.741 RESID 70 (V): -0.800 0.078 ----- -0.572 -0.901 0.350 RESID 71 (G): 0.846 ----- ----- 1.878 ----- -0.463 RESID 72 (I): 0.198 0.103 ----- 0.633 2.320 -0.020 RESID 73 (S): 0.213 -0.175 ----- -0.658 0.635 -0.111 RESID 74 (E): -1.133 -0.066 ----- -1.608 -1.221 -0.067 RESID 75 (G): -3.270 ----- ----- -0.030 ----- -0.286 RESID 76 (K): 3.310 0.292 ----- 1.746 0.150 0.234 RESID 77 (I): -0.876 -0.173 ----- 1.346 1.874 0.085 RESID 78 (D): -2.408 0.087 ----- -0.651 0.999 0.476 RESID 79 (V): 6.159 0.124 ----- -0.555 -0.376 -0.041 RESID 80 (I): 3.958 0.110 ----- 1.556 1.915 -0.099 RESID 81 (E): -1.520 -0.291 ----- 0.230 -0.400 -0.272 RESID 82 (I): -2.275 -0.008 ----- 1.098 1.091 -0.417 RESID 83 (V): -0.921 0.134 ----- -0.673 -0.170 0.189 RESID 84 (P): ----- -0.067 ----- -0.454 -0.714 ----- RESID 85 (D): -0.175 -0.110 ----- -2.001 -1.291 -0.159 RESID 86 (G): 2.434 ----- ----- -0.494 ----- -0.197 RESID 87 (E): 0.779 -0.088 ----- -1.305 -0.805 0.249 RESID 88 (G): 1.272 ----- ----- -0.187 ----- 0.415 RESID 89 (N): -1.266 0.404 ----- -3.360 1.052 0.390 RESID 90 (W): 3.304 -0.051 ----- 0.261 0.130 0.332 RESID 91 (L): 3.404 0.038 ----- -0.077 -1.727 0.392 RESID 92 (E): -1.972 0.373 ----- -0.942 0.832 -0.104 RESID 93 (R): 2.787 0.329 ----- 0.044 2.200 0.663 RESID 94 (P): ----- 0.380 ----- -0.644 1.193 ----- RESID 95 (R): -4.915 0.067 ----- -0.090 -0.080 0.086 RESID 96 (S): -2.510 0.477 ----- -0.368 1.721 0.022 RESID 97 (L): -1.915 0.211 ----- 0.859 1.908 -0.022 RESID 98 (T): -0.944 0.298 ----- -0.807 0.363 0.281 RESID 99 (L): 3.274 0.027 ----- -0.682 0.303 -0.259 RESID 100 (K): 3.253 0.328 ----- -1.936 1.093 0.537 RESID 101 (E): -0.083 -0.569 ----- 0.661 0.018 -0.032 RESID 102 (R): 1.627 0.104 ----- -1.056 0.159 -0.082 RESID 103 (S): 0.095 -0.133 ----- 0.800 -0.694 0.137 RESID 104 (L): 6.064 -0.448 ----- 1.092 -2.485 0.316 RESID 105 (E): 0.787 -0.557 ----- 2.225 0.555 -0.390 RESID 106 (H): 3.311 ----- ----- 1.421 1.980 0.829 RESID 107 (H): ----- -0.360 ----- -0.252 -0.484 ----- RESID 108 (H): 4.442 ----- ----- 1.808 -1.500 -0.836 DATA CS_STAT_INFO N RMS: 3.196 ppm Count: 99 Average Difference: -0.445 +/- 3.181 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 117 Average Difference: 0.014 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 107 Average Difference: 0.017 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 93 Average Difference: 0.048 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 100 Average Difference: -0.102 +/- 0.501 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.742 -0.367 RESID 2 (L): CA 55.350 55.350 54.568 0.782 RESID 2 (L): CB 42.048 42.048 43.516 -1.468 RESID 3 (T): N 114.937 114.937 113.391 1.546 RESID 3 (T): HA 4.205 4.205 4.099 0.106 RESID 3 (T): CA 62.493 62.493 62.624 -0.132 RESID 3 (T): CB 69.391 69.391 68.478 0.913 RESID 3 (T): H 8.316 8.316 8.515 -0.199 RESID 4 (V): N 122.438 122.438 119.018 3.420 RESID 4 (V): HA 4.068 4.068 4.124 -0.056 RESID 4 (V): CA 62.493 62.493 62.226 0.267 RESID 4 (V): CB 32.358 32.358 32.364 -0.006 RESID 4 (V): H 7.953 7.953 7.868 0.085 RESID 5 (R): N 124.781 124.781 122.612 2.169 RESID 5 (R): HA 4.350 4.350 4.200 0.150 RESID 5 (R): CA 55.842 55.842 56.263 -0.421 RESID 5 (R): CB 30.643 30.643 29.167 1.476 RESID 5 (R): H 8.319 8.319 8.121 0.198 RESID 6 (Q): N 121.656 121.656 124.341 -2.685 RESID 6 (Q): CA 55.842 55.842 55.451 0.391 RESID 6 (Q): CB 29.189 29.189 29.536 -0.347 RESID 6 (Q): H 8.373 8.373 8.467 -0.094 RESID 7 (K): HA 3.809 3.809 4.467 -0.658 RESID 7 (K): CA 54.832 54.832 56.133 -1.301 RESID 7 (K): CB 30.063 30.063 32.333 -2.270 RESID 8 (G): CA 44.729 44.729 44.998 -0.269 RESID 8 (G): H 8.407 8.407 8.738 -0.331 RESID 9 (N): N 118.812 118.812 117.857 0.955 RESID 9 (N): HA 4.716 4.716 4.867 -0.151 RESID 9 (N): CA 52.883 52.883 52.171 0.712 RESID 9 (N): CB 38.892 38.892 39.815 -0.923 RESID 9 (N): H 8.337 8.337 8.152 0.185 RESID 10 (K): N 122.131 122.131 120.503 1.628 RESID 10 (K): HA 4.332 4.332 4.302 0.030 RESID 10 (K): CA 55.970 55.970 56.889 -0.919 RESID 10 (K): CB 32.574 32.574 32.945 -0.371 RESID 10 (K): H 8.253 8.253 8.327 -0.074 RESID 11 (V): N 123.026 123.026 114.471 8.555 RESID 11 (V): HA 4.136 4.136 4.518 -0.382 RESID 11 (V): CA 62.005 62.005 60.736 1.270 RESID 11 (V): CB 32.822 32.822 34.367 -1.545 RESID 11 (V): H 8.428 8.428 8.182 0.246 RESID 12 (I): N 127.174 127.174 119.336 7.838 RESID 12 (I): HA 4.104 4.104 4.885 -0.781 RESID 12 (I): CA 60.002 60.002 59.826 0.176 RESID 12 (I): CB 37.733 37.733 41.488 -3.755 RESID 12 (I): H 8.345 8.345 8.502 -0.157 RESID 13 (K): N 122.906 122.906 118.155 4.751 RESID 13 (K): HA 3.817 3.817 4.709 -0.892 RESID 13 (K): CA 53.957 53.957 53.488 0.469 RESID 13 (K): CB 32.517 32.517 33.108 -0.591 RESID 13 (K): H 7.662 7.662 8.151 -0.489 RESID 14 (P): HA 3.925 3.925 4.222 -0.297 RESID 14 (P): CA 62.537 62.537 62.547 -0.010 RESID 14 (P): CB 31.593 31.593 32.001 -0.408 RESID 15 (D): N 121.969 121.969 120.705 1.264 RESID 15 (D): HA 4.523 4.523 4.769 -0.246 RESID 15 (D): CA 52.974 52.974 53.641 -0.667 RESID 15 (D): CB 40.470 40.470 42.234 -1.764 RESID 15 (D): H 8.607 8.607 8.397 0.210 RESID 16 (E): N 126.813 126.813 123.477 3.336 RESID 16 (E): HA 4.192 4.192 4.344 -0.152 RESID 16 (E): CA 57.651 57.651 56.301 1.350 RESID 16 (E): CB 29.207 29.207 28.652 0.555 RESID 16 (E): H 9.032 9.032 8.664 0.368 RESID 17 (T): N 110.875 110.875 110.059 0.816 RESID 17 (T): HA 4.313 4.313 4.406 -0.093 RESID 17 (T): CA 61.660 61.660 62.070 -0.410 RESID 17 (T): CB 69.392 69.392 69.779 -0.387 RESID 17 (T): H 8.453 8.453 7.694 0.759 RESID 18 (R): N 124.313 124.313 120.932 3.381 RESID 18 (R): HA 4.107 4.107 4.125 -0.018 RESID 18 (R): CA 55.933 55.933 58.395 -2.462 RESID 18 (R): CB 31.021 31.021 30.502 0.519 RESID 18 (R): H 6.969 6.969 8.158 -1.189 RESID 19 (V): N 127.750 127.750 116.389 11.361 RESID 19 (V): HA 3.793 3.793 4.152 -0.359 RESID 19 (V): CA 62.530 62.530 60.983 1.547 RESID 19 (V): CB 31.021 31.021 34.407 -3.385 RESID 19 (V): H 8.494 8.494 7.573 0.921 RESID 20 (K): N 129.005 129.005 125.971 3.034 RESID 20 (K): HA 4.082 4.082 4.577 -0.495 RESID 20 (K): CA 56.797 56.797 55.626 1.171 RESID 20 (K): CB 33.025 33.025 32.251 0.775 RESID 20 (K): H 8.406 8.406 8.337 0.069 RESID 21 (Q): N 122.125 122.125 121.776 0.349 RESID 21 (Q): HA 4.431 4.431 4.631 -0.200 RESID 21 (Q): CA 56.697 56.697 55.136 1.560 RESID 21 (Q): CB 29.207 29.207 30.157 -0.950 RESID 21 (Q): H 9.783 9.783 8.410 1.373 RESID 22 (F): N 126.785 126.785 119.758 7.027 RESID 22 (F): HA 4.292 4.292 4.452 -0.160 RESID 22 (F): CA 61.906 61.906 60.001 1.905 RESID 22 (F): CB 39.105 39.105 39.467 -0.362 RESID 22 (F): H 9.214 9.214 8.633 0.581 RESID 23 (L): N 115.846 115.846 118.602 -2.756 RESID 23 (L): HA 4.120 4.120 4.073 0.047 RESID 23 (L): CA 56.358 56.358 55.478 0.880 RESID 23 (L): CB 40.097 40.097 40.526 -0.429 RESID 23 (L): H 9.173 9.173 8.295 0.878 RESID 24 (E): N 117.032 117.032 117.173 -0.141 RESID 24 (E): HA 4.811 4.811 4.255 0.556 RESID 24 (E): CA 56.655 56.655 57.032 -0.377 RESID 24 (E): CB 29.298 29.298 29.264 0.034 RESID 24 (E): H 7.789 7.789 8.267 -0.478 RESID 25 (G): N 105.050 105.050 106.510 -1.460 RESID 25 (G): CA 44.407 44.407 44.167 0.240 RESID 25 (G): H 7.640 7.640 7.178 0.462 RESID 26 (F): N 115.467 115.467 118.726 -3.259 RESID 26 (F): HA 4.504 4.504 4.612 -0.108 RESID 26 (F): CA 55.527 55.527 55.439 0.088 RESID 26 (F): CB 43.117 43.117 41.454 1.663 RESID 26 (F): H 6.508 6.508 7.157 -0.649 RESID 27 (N): N 118.006 118.006 120.024 -2.018 RESID 27 (N): HA 4.488 4.488 4.588 -0.100 RESID 27 (N): CA 53.029 53.029 54.040 -1.011 RESID 27 (N): CB 37.718 37.718 39.198 -1.480 RESID 27 (N): H 8.788 8.788 8.575 0.213 RESID 28 (I): N 129.126 129.126 122.777 6.349 RESID 28 (I): HA 3.688 3.688 3.641 0.047 RESID 28 (I): CA 63.907 63.907 63.047 0.860 RESID 28 (I): CB 39.043 39.043 38.176 0.867 RESID 28 (I): H 9.557 9.557 8.213 1.344 RESID 29 (E): N 120.068 120.068 116.108 3.960 RESID 29 (E): HA 4.229 4.229 4.041 0.188 RESID 29 (E): CA 58.347 58.347 58.457 -0.110 RESID 29 (E): CB 28.129 28.129 28.659 -0.530 RESID 29 (E): H 9.064 9.064 8.567 0.497 RESID 30 (T): N 109.404 109.404 111.975 -2.571 RESID 30 (T): HA 4.303 4.303 4.080 0.223 RESID 30 (T): CA 62.079 62.079 63.923 -1.844 RESID 30 (T): CB 69.583 69.583 69.007 0.576 RESID 30 (T): H 7.789 7.789 7.675 0.114 RESID 31 (F): N 120.250 120.250 120.978 -0.728 RESID 31 (F): HA 5.426 5.426 4.988 0.438 RESID 31 (F): CA 55.456 55.456 55.236 0.220 RESID 31 (F): CB 39.993 39.993 40.423 -0.430 RESID 31 (F): H 7.236 7.236 7.003 0.233 RESID 32 (E): N 118.531 118.531 118.845 -0.314 RESID 32 (E): HA 4.787 4.787 4.888 -0.101 RESID 32 (E): CA 53.929 53.929 54.555 -0.626 RESID 32 (E): CB 33.693 33.693 33.556 0.137 RESID 32 (E): H 8.644 8.644 9.107 -0.463 RESID 33 (M): N 127.438 127.438 126.115 1.323 RESID 33 (M): HA 4.643 4.643 4.241 0.402 RESID 33 (M): CA 56.411 56.411 57.177 -0.766 RESID 33 (M): CB 32.050 32.050 32.509 -0.459 RESID 33 (M): H 9.679 9.679 9.126 0.553 RESID 34 (V): N 119.176 119.176 126.275 -7.099 RESID 34 (V): HA 4.774 4.774 4.429 0.345 RESID 34 (V): CA 60.996 60.996 61.675 -0.679 RESID 34 (V): CB 32.849 32.849 33.431 -0.582 RESID 34 (V): H 8.897 8.897 8.556 0.341 RESID 35 (G): N 108.249 108.249 107.518 0.731 RESID 35 (G): CA 45.184 45.184 45.665 -0.481 RESID 35 (G): H 7.589 7.589 8.043 -0.454 RESID 36 (T): N 110.562 110.562 112.604 -2.042 RESID 36 (T): HA 5.088 5.088 4.565 0.523 RESID 36 (T): CA 60.060 60.060 60.546 -0.486 RESID 36 (T): CB 72.335 72.335 71.752 0.583 RESID 36 (T): H 8.300 8.300 8.049 0.251 RESID 37 (L): N 122.334 122.334 123.543 -1.209 RESID 37 (L): HA 4.705 4.705 4.874 -0.169 RESID 37 (L): CA 54.521 54.521 53.555 0.966 RESID 37 (L): CB 46.315 46.315 44.803 1.512 RESID 37 (L): H 8.886 8.886 8.772 0.114 RESID 38 (S): N 119.156 119.156 119.615 -0.459 RESID 38 (S): HA 5.489 5.489 5.331 0.158 RESID 38 (S): CA 56.819 56.819 57.308 -0.489 RESID 38 (S): CB 64.655 64.655 64.351 0.304 RESID 38 (S): H 8.694 8.694 8.527 0.167 RESID 39 (N): N 124.156 124.156 122.512 1.644 RESID 39 (N): CA 51.804 51.804 53.241 -1.437 RESID 39 (N): CB 38.863 38.863 39.627 -0.763 RESID 39 (N): H 9.068 9.068 8.745 0.323 RESID 40 (A): HA 4.167 4.167 4.112 0.055 RESID 40 (A): CA 54.726 54.726 54.679 0.047 RESID 40 (A): CB 18.211 18.211 18.186 0.025 RESID 41 (Q): N 114.937 114.937 117.368 -2.431 RESID 41 (Q): HA 4.350 4.350 4.282 0.068 RESID 41 (Q): CA 56.695 56.695 56.604 0.091 RESID 41 (Q): CB 28.988 28.988 29.653 -0.665 RESID 41 (Q): H 8.399 8.399 8.188 0.211 RESID 42 (G): N 108.502 108.502 106.345 2.157 RESID 42 (G): CA 44.571 44.571 44.490 0.081 RESID 42 (G): H 7.892 7.892 7.634 0.258 RESID 43 (T): N 116.344 116.344 117.175 -0.831 RESID 43 (T): HA 3.749 3.749 5.313 -1.564 RESID 43 (T): CA 69.834 69.834 61.569 8.265 RESID 43 (T): CB 70.316 70.316 69.671 0.645 RESID 43 (T): H 7.762 7.762 7.894 -0.132 RESID 44 (F): N 123.688 123.688 125.341 -1.653 RESID 44 (F): HA 5.106 5.106 4.723 0.383 RESID 44 (F): CA 55.547 55.547 56.245 -0.698 RESID 44 (F): CB 41.905 41.905 42.060 -0.155 RESID 44 (F): H 9.283 9.283 9.042 0.241 RESID 45 (A): N 122.438 122.438 122.336 0.102 RESID 45 (A): HA 4.951 4.951 4.851 0.100 RESID 45 (A): CA 50.110 50.110 50.684 -0.574 RESID 45 (A): CB 21.637 21.637 21.247 0.390 RESID 45 (A): H 9.579 9.579 9.401 0.178 RESID 46 (L): N 121.500 121.500 125.401 -3.901 RESID 46 (L): HA 5.143 5.143 5.100 0.043 RESID 46 (L): CA 52.982 52.982 53.880 -0.898 RESID 46 (L): CB 42.418 42.418 43.146 -0.728 RESID 46 (L): H 8.472 8.472 8.869 -0.397 RESID 47 (V): N 122.125 122.125 123.153 -1.028 RESID 47 (V): HA 4.915 4.915 4.572 0.343 RESID 47 (V): CA 59.423 59.423 59.119 0.304 RESID 47 (V): CB 34.828 34.828 35.377 -0.549 RESID 47 (V): H 9.175 9.175 8.909 0.266 RESID 48 (K): N 129.000 129.000 124.128 4.872 RESID 48 (K): HA 5.198 5.198 4.702 0.496 RESID 48 (K): CA 54.726 54.726 54.344 0.382 RESID 48 (K): CB 35.033 35.033 35.921 -0.888 RESID 48 (K): H 9.675 9.675 8.685 0.990 RESID 49 (G): N 113.844 113.844 110.424 3.420 RESID 49 (G): CA 44.876 44.876 45.875 -0.999 RESID 49 (G): H 8.792 8.792 8.584 0.208 RESID 50 (A): N 123.844 123.844 122.024 1.820 RESID 50 (A): HA 3.452 3.452 3.570 -0.118 RESID 50 (A): CA 52.982 52.982 52.993 -0.011 RESID 50 (A): CB 16.950 16.950 17.293 -0.343 RESID 50 (A): H 8.963 8.963 8.860 0.103 RESID 51 (G): N 105.406 105.406 103.372 2.034 RESID 51 (G): CA 45.544 45.544 45.288 0.256 RESID 51 (G): H 8.582 8.582 8.383 0.199 RESID 52 (G): N 108.644 108.644 106.608 2.036 RESID 52 (G): CA 45.149 45.149 45.054 0.094 RESID 52 (G): H 7.692 7.692 7.906 -0.214 RESID 53 (V): N 121.656 121.656 116.918 4.738 RESID 53 (V): HA 4.587 4.587 4.567 0.020 RESID 53 (V): CA 61.745 61.745 60.420 1.325 RESID 53 (V): CB 32.967 32.967 34.466 -1.499 RESID 53 (V): H 7.928 7.928 8.278 -0.350 RESID 54 (H): N 128.219 128.219 123.919 4.300 RESID 54 (H): HA 4.623 4.623 5.011 -0.388 RESID 54 (H): CA 54.866 54.866 53.894 0.972 RESID 54 (H): CB 34.303 34.303 33.047 1.256 RESID 54 (H): H 9.188 9.188 8.846 0.342 RESID 55 (R): N 122.125 122.125 122.277 -0.152 RESID 55 (R): HA 5.027 5.027 5.238 -0.211 RESID 55 (R): CA 55.284 55.284 54.981 0.303 RESID 55 (R): CB 30.757 30.757 32.354 -1.597 RESID 55 (R): H 8.816 8.816 8.568 0.248 RESID 56 (V): N 124.229 124.229 117.485 6.744 RESID 56 (V): HA 4.708 4.708 4.963 -0.255 RESID 56 (V): CA 60.682 60.682 60.060 0.622 RESID 56 (V): CB 35.467 35.467 36.522 -1.055 RESID 56 (V): H 9.444 9.444 8.944 0.500 RESID 57 (R): N 124.554 124.554 121.206 3.348 RESID 57 (R): HA 4.823 4.823 4.710 0.113 RESID 57 (R): CA 53.324 53.324 53.913 -0.589 RESID 57 (R): CB 33.985 33.985 32.300 1.685 RESID 57 (R): H 9.124 9.124 8.728 0.396 RESID 58 (V): N 120.250 120.250 120.670 -0.420 RESID 58 (V): HA 3.355 3.355 3.624 -0.269 RESID 58 (V): CA 65.446 65.446 64.117 1.329 RESID 58 (V): CB 30.932 30.932 29.754 1.178 RESID 58 (V): H 8.327 8.327 8.429 -0.102 RESID 59 (G): N 117.437 117.437 116.276 1.161 RESID 59 (G): CA 44.575 44.575 44.500 0.075 RESID 59 (G): H 9.097 9.097 8.590 0.507 RESID 60 (D): N 121.031 121.031 122.061 -1.030 RESID 60 (D): HA 4.951 4.951 4.483 0.468 RESID 60 (D): CA 54.342 54.342 55.339 -0.997 RESID 60 (D): CB 41.758 41.758 41.674 0.084 RESID 60 (D): H 7.800 7.800 7.876 -0.076 RESID 61 (Y): N 115.406 115.406 116.453 -1.047 RESID 61 (Y): HA 5.590 5.590 5.510 0.080 RESID 61 (Y): CA 56.792 56.792 56.617 0.175 RESID 61 (Y): CB 42.570 42.570 41.252 1.318 RESID 61 (Y): H 7.834 7.834 8.392 -0.558 RESID 62 (L): N 117.750 117.750 117.906 -0.156 RESID 62 (L): HA 4.301 4.301 4.882 -0.581 RESID 62 (L): CA 53.997 53.997 54.071 -0.074 RESID 62 (L): CB 46.770 46.770 45.236 1.534 RESID 62 (L): H 9.362 9.362 8.598 0.764 RESID 63 (G): N 107.303 107.303 106.750 0.553 RESID 63 (G): CA 44.288 44.288 45.093 -0.805 RESID 63 (G): H 7.945 7.945 8.059 -0.114 RESID 64 (R): N 113.687 113.687 121.074 -7.387 RESID 64 (R): HA 4.441 4.441 4.014 0.427 RESID 64 (R): CA 57.269 57.269 57.790 -0.521 RESID 64 (R): CB 30.746 30.746 30.363 0.383 RESID 64 (R): H 8.424 8.424 8.493 -0.069 RESID 65 (N): N 121.626 121.626 116.262 5.364 RESID 65 (N): HA 5.499 5.499 4.747 0.752 RESID 65 (N): CA 53.356 53.356 52.816 0.540 RESID 65 (N): CB 39.516 39.516 38.191 1.325 RESID 65 (N): H 9.529 9.529 7.915 1.614 RESID 66 (D): N 116.656 116.656 117.346 -0.690 RESID 66 (D): HA 3.899 3.899 4.295 -0.396 RESID 66 (D): CA 54.788 54.788 55.379 -0.591 RESID 66 (D): CB 39.420 39.420 38.831 0.589 RESID 66 (D): H 9.397 9.397 7.846 1.551 RESID 67 (G): N 100.587 100.587 105.945 -5.358 RESID 67 (G): CA 48.011 48.011 45.364 2.647 RESID 67 (G): H 7.424 7.424 8.225 -0.801 RESID 68 (K): N 130.952 130.952 128.365 2.587 RESID 68 (K): HA 3.848 3.848 4.842 -0.994 RESID 68 (K): CA 54.979 54.979 54.904 0.075 RESID 68 (K): CB 34.457 34.457 34.743 -0.286 RESID 68 (K): H 8.121 8.121 8.854 -0.733 RESID 69 (V): N 126.813 126.813 127.573 -0.760 RESID 69 (V): HA 4.112 4.112 3.785 0.327 RESID 69 (V): CA 63.283 63.283 64.043 -0.760 RESID 69 (V): CB 30.734 30.734 31.543 -0.809 RESID 69 (V): H 9.113 9.113 8.520 0.593 RESID 70 (V): N 122.594 122.594 123.194 -0.600 RESID 70 (V): HA 4.605 4.605 4.513 0.092 RESID 70 (V): CA 60.897 60.897 61.937 -1.040 RESID 70 (V): CB 32.643 32.643 33.689 -1.046 RESID 70 (V): H 8.968 8.968 8.692 0.276 RESID 71 (G): N 110.562 110.562 109.514 1.048 RESID 71 (G): CA 46.199 46.199 44.436 1.763 RESID 71 (G): H 7.638 7.638 8.102 -0.464 RESID 72 (I): N 123.063 123.063 121.688 1.375 RESID 72 (I): HA 4.459 4.459 4.255 0.204 RESID 72 (I): CA 61.374 61.374 60.607 0.767 RESID 72 (I): CB 42.381 42.381 39.913 2.468 RESID 72 (I): H 8.404 8.404 8.404 0.000 RESID 73 (S): N 123.531 123.531 122.153 1.378 RESID 73 (S): HA 4.723 4.723 4.862 -0.139 RESID 73 (S): CA 56.220 56.220 56.495 -0.274 RESID 73 (S): CB 65.450 65.450 64.947 0.503 RESID 73 (S): H 8.801 8.801 8.630 0.171 RESID 74 (E): N 116.656 116.656 119.431 -2.775 RESID 74 (E): HA 4.304 4.304 4.365 -0.061 RESID 74 (E): CA 55.730 55.730 57.742 -2.013 RESID 74 (E): CB 29.102 29.102 29.871 -0.769 RESID 74 (E): H 8.537 8.537 8.781 -0.244 RESID 75 (G): N 102.989 102.989 106.015 -3.026 RESID 75 (G): CA 45.018 45.018 44.839 0.179 RESID 75 (G): H 8.124 8.124 8.350 -0.226 RESID 76 (K): N 120.094 120.094 116.823 3.271 RESID 76 (K): HA 5.261 5.261 4.961 0.300 RESID 76 (K): CA 56.601 56.601 54.920 1.681 RESID 76 (K): CB 35.411 35.411 34.342 1.069 RESID 76 (K): H 7.546 7.546 7.322 0.224 RESID 77 (I): N 121.344 121.344 119.393 1.951 RESID 77 (I): HA 4.550 4.550 4.351 0.199 RESID 77 (I): CA 59.847 59.847 60.706 -0.859 RESID 77 (I): CB 41.616 41.616 42.154 -0.538 RESID 77 (I): H 8.776 8.776 8.469 0.307 RESID 78 (D): N 126.813 126.813 129.244 -2.431 RESID 78 (D): HA 5.201 5.201 4.875 0.326 RESID 78 (D): CA 54.120 54.120 54.925 -0.805 RESID 78 (D): CB 42.952 42.952 41.850 1.102 RESID 78 (D): H 8.964 8.964 8.427 0.537 RESID 79 (V): N 124.156 124.156 119.230 4.926 RESID 79 (V): HA 5.179 5.179 5.021 0.158 RESID 79 (V): CA 59.274 59.274 59.616 -0.342 RESID 79 (V): CB 36.079 36.079 35.755 0.324 RESID 79 (V): H 9.060 9.060 9.063 -0.003 RESID 80 (I): N 126.656 126.656 124.361 2.295 RESID 80 (I): HA 4.495 4.495 4.606 -0.111 RESID 80 (I): CA 61.183 61.183 59.513 1.670 RESID 80 (I): CB 39.287 39.287 37.384 1.903 RESID 80 (I): H 8.812 8.812 9.062 -0.250 RESID 81 (E): N 126.656 126.656 127.971 -1.315 RESID 81 (E): HA 4.622 4.622 4.976 -0.354 RESID 81 (E): CA 55.074 55.074 54.624 0.450 RESID 81 (E): CB 32.643 32.643 33.272 -0.629 RESID 81 (E): H 8.283 8.283 9.147 -0.864 RESID 82 (I): N 120.094 120.094 122.082 -1.988 RESID 82 (I): HA 5.033 5.033 5.268 -0.235 RESID 82 (I): CA 60.228 60.228 58.687 1.541 RESID 82 (I): CB 39.038 39.038 38.423 0.614 RESID 82 (I): H 8.252 8.252 8.671 -0.419 RESID 83 (V): N 120.094 120.094 120.143 -0.049 RESID 83 (V): HA 5.222 5.222 5.017 0.205 RESID 83 (V): CA 57.223 57.223 57.837 -0.614 RESID 83 (V): CB 33.593 33.593 33.590 0.003 RESID 83 (V): H 9.201 9.201 9.050 0.151 RESID 84 (P): HA 4.375 4.375 3.939 0.436 RESID 84 (P): CA 62.042 62.042 62.419 -0.377 RESID 84 (P): CB 31.857 31.857 32.206 -0.349 RESID 85 (D): N 120.250 120.250 121.529 -1.279 RESID 85 (D): HA 4.505 4.505 4.534 -0.029 RESID 85 (D): CA 52.497 52.497 55.221 -2.724 RESID 85 (D): CB 41.234 41.234 41.964 -0.730 RESID 85 (D): H 8.083 8.083 8.487 -0.404 RESID 86 (G): N 109.156 109.156 107.575 1.581 RESID 86 (G): CA 45.052 45.052 45.091 -0.039 RESID 86 (G): H 8.160 8.160 8.289 -0.129 RESID 87 (E): N 120.719 120.719 121.447 -0.728 RESID 87 (E): HA 4.441 4.441 4.408 0.033 RESID 87 (E): CA 54.979 54.979 56.400 -1.421 RESID 87 (E): CB 30.162 30.162 30.289 -0.127 RESID 87 (E): H 8.663 8.663 8.606 0.057 RESID 88 (G): N 109.312 109.312 107.101 2.211 RESID 88 (G): CA 44.765 44.765 44.689 0.076 RESID 88 (G): H 8.417 8.417 8.098 0.319 RESID 89 (N): N 119.625 119.625 117.983 1.642 RESID 89 (N): HA 4.997 4.997 4.750 0.247 RESID 89 (N): CA 50.970 50.970 52.165 -1.195 RESID 89 (N): CB 40.088 40.088 39.310 0.778 RESID 89 (N): H 8.331 8.331 7.701 0.630 RESID 90 (W): N 121.188 121.188 119.578 1.610 RESID 90 (W): HA 5.161 5.161 5.153 0.008 RESID 90 (W): CA 56.770 56.770 56.962 -0.192 RESID 90 (W): CB 32.261 32.261 31.422 0.839 RESID 90 (W): H 8.538 8.538 8.205 0.333 RESID 91 (L): N 121.031 121.031 118.455 2.576 RESID 91 (L): HA 4.815 4.815 4.863 -0.048 RESID 91 (L): CA 53.356 53.356 53.433 -0.077 RESID 91 (L): CB 45.243 45.243 46.377 -1.134 RESID 91 (L): H 9.518 9.518 9.006 0.512 RESID 92 (E): N 119.156 119.156 120.955 -1.799 RESID 92 (E): HA 5.052 5.052 4.902 0.150 RESID 92 (E): CA 55.360 55.360 56.133 -0.773 RESID 92 (E): CB 31.402 31.402 31.046 0.357 RESID 92 (E): H 8.490 8.490 8.800 -0.310 RESID 93 (R): N 124.938 124.938 120.272 4.666 RESID 93 (R): HA 5.064 5.064 4.803 0.261 RESID 93 (R): CA 52.694 52.694 53.265 -0.571 RESID 93 (R): CB 34.161 34.161 34.025 0.136 RESID 93 (R): H 9.283 9.283 8.823 0.460 RESID 94 (P): HA 5.243 5.243 4.494 0.749 RESID 94 (P): CA 62.253 62.253 63.049 -0.796 RESID 94 (P): CB 32.574 32.574 31.265 1.309 RESID 95 (R): N 120.416 120.416 125.362 -4.946 RESID 95 (R): HA 4.696 4.696 4.614 0.082 RESID 95 (R): CA 54.623 54.623 54.543 0.080 RESID 95 (R): CB 33.392 33.392 33.086 0.306 RESID 95 (R): H 9.115 9.115 8.785 0.330 RESID 96 (S): N 115.719 115.719 118.954 -3.235 RESID 96 (S): HA 5.781 5.781 5.354 0.427 RESID 96 (S): CA 56.824 56.824 57.330 -0.506 RESID 96 (S): CB 65.906 65.906 64.148 1.758 RESID 96 (S): H 8.676 8.676 8.661 0.015 RESID 97 (L): N 126.188 126.188 127.954 -1.766 RESID 97 (L): HA 4.873 4.873 4.854 0.019 RESID 97 (L): CA 55.034 55.034 53.883 1.151 RESID 97 (L): CB 42.931 42.931 41.590 1.341 RESID 97 (L): H 9.030 9.030 9.025 0.005 RESID 98 (T): N 113.687 113.687 115.280 -1.593 RESID 98 (T): HA 4.869 4.869 4.490 0.379 RESID 98 (T): CA 60.265 60.265 60.558 -0.293 RESID 98 (T): CB 70.650 70.650 70.140 0.510 RESID 98 (T): H 8.410 8.410 8.310 0.100 RESID 99 (L): N 126.344 126.344 125.088 1.256 RESID 99 (L): HA 4.085 4.085 4.073 0.012 RESID 99 (L): CA 55.771 55.771 56.454 -0.683 RESID 99 (L): CB 43.053 43.053 42.095 0.958 RESID 99 (L): H 7.806 7.806 8.044 -0.238 RESID 100 (K): N 128.063 128.063 124.478 3.585 RESID 100 (K): HA 4.395 4.395 3.855 0.540 RESID 100 (K): CA 55.915 55.915 57.060 -1.145 RESID 100 (K): CB 33.060 33.060 31.035 2.025 RESID 100 (K): H 8.816 8.816 8.872 -0.056 RESID 101 (E): N 123.531 123.531 118.254 5.277 RESID 101 (E): HA 3.989 3.989 4.183 -0.194 RESID 101 (E): CA 55.970 55.970 56.771 -0.801 RESID 101 (E): CB 30.589 30.589 30.304 0.285 RESID 101 (E): H 8.323 8.323 7.699 0.624 RESID 102 (R): N 122.965 122.965 120.370 2.595 RESID 102 (R): HA 4.367 4.367 4.138 0.229 RESID 102 (R): CA 55.774 55.774 56.808 -1.034 RESID 102 (R): CB 30.559 30.559 30.693 -0.134 RESID 102 (R): H 8.414 8.414 8.641 -0.227 RESID 103 (S): N 117.435 117.435 116.837 0.598 RESID 103 (S): HA 4.431 4.431 4.358 0.073 RESID 103 (S): CA 58.079 58.079 58.427 -0.348 RESID 103 (S): CB 63.554 63.554 61.893 1.661 RESID 103 (S): H 8.423 8.423 8.605 -0.182 RESID 104 (L): N 124.423 124.423 121.774 2.649 RESID 104 (L): HA 4.324 4.324 4.042 0.282 RESID 104 (L): CA 55.124 55.124 55.840 -0.716 RESID 104 (L): CB 41.989 41.989 41.697 0.292 RESID 104 (L): H 8.369 8.369 8.144 0.225 RESID 105 (E): N 120.875 120.875 120.058 0.817 RESID 105 (E): HA 4.014 4.014 4.643 -0.629 RESID 105 (E): CA 57.945 57.945 56.229 1.716 RESID 105 (E): CB 29.846 29.846 28.156 1.690 RESID 105 (E): H 8.249 8.249 8.444 -0.195 RESID 106 (H): N 120.719 120.719 121.034 -0.315 RESID 106 (H): CA 56.608 56.608 55.546 1.062 RESID 106 (H): CB 32.448 32.448 30.566 1.882 RESID 106 (H): H 8.274 8.274 8.153 0.121 RESID 107 (H): HA 4.586 4.586 4.776 -0.190 RESID 107 (H): CA 55.804 55.804 56.665 -0.861 RESID 107 (H): CB 30.424 30.424 30.492 -0.068 RESID 108 (H): N 125.843 125.843 120.570 5.273 RESID 108 (H): CA 57.105 57.105 58.704 -1.599 RESID 108 (H): CB 30.424 30.424 29.198 1.226 RESID 108 (H): H 7.941 7.941 8.013 -0.072 N HA C CA CB H RESID 3 (T): 1.546 0.106 ----- -0.132 0.913 -0.199 RESID 4 (V): 3.420 -0.056 ----- 0.267 -0.006 0.085 RESID 5 (R): 2.169 0.150 ----- -0.421 1.476 0.198 RESID 6 (Q): -2.685 ----- ----- 0.391 -0.347 -0.094 RESID 7 (K): ----- -0.658 ----- -1.301 -2.270 ----- RESID 8 (G): ----- ----- ----- -0.269 ----- -0.331 RESID 9 (N): 0.955 -0.151 ----- 0.712 -0.923 0.185 RESID 10 (K): 1.628 0.030 ----- -0.919 -0.371 -0.074 RESID 11 (V): 8.555 -0.382 ----- 1.270 -1.545 0.246 RESID 12 (I): 7.838 -0.781 ----- 0.176 -3.755 -0.157 RESID 13 (K): 4.751 -0.892 ----- 0.469 -0.591 -0.489 RESID 14 (P): ----- -0.297 ----- -0.010 -0.408 ----- RESID 15 (D): 1.264 -0.246 ----- -0.667 -1.764 0.210 RESID 16 (E): 3.336 -0.152 ----- 1.350 0.555 0.368 RESID 17 (T): 0.816 -0.093 ----- -0.410 -0.387 0.759 RESID 18 (R): 3.381 -0.018 ----- -2.462 0.519 -1.189 RESID 19 (V): 11.361 -0.359 ----- 1.547 -3.385 0.921 RESID 20 (K): 3.034 -0.495 ----- 1.171 0.775 0.069 RESID 21 (Q): 0.349 -0.200 ----- 1.560 -0.950 1.373 RESID 22 (F): 7.027 -0.160 ----- 1.905 -0.362 0.581 RESID 23 (L): -2.756 0.047 ----- 0.880 -0.429 0.878 RESID 24 (E): -0.141 0.556 ----- -0.377 0.034 -0.478 RESID 25 (G): -1.460 ----- ----- 0.240 ----- 0.462 RESID 26 (F): -3.259 -0.108 ----- 0.088 1.663 -0.649 RESID 27 (N): -2.018 -0.100 ----- -1.011 -1.480 0.213 RESID 28 (I): 6.349 0.047 ----- 0.860 0.867 1.344 RESID 29 (E): 3.960 0.188 ----- -0.110 -0.530 0.497 RESID 30 (T): -2.571 0.223 ----- -1.844 0.576 0.114 RESID 31 (F): -0.728 0.438 ----- 0.220 -0.430 0.233 RESID 32 (E): -0.314 -0.101 ----- -0.626 0.137 -0.463 RESID 33 (M): 1.323 0.402 ----- -0.766 -0.459 0.553 RESID 34 (V): -7.099 0.345 ----- -0.679 -0.582 0.341 RESID 35 (G): 0.731 ----- ----- -0.481 ----- -0.454 RESID 36 (T): -2.042 0.523 ----- -0.486 0.583 0.251 RESID 37 (L): -1.209 -0.169 ----- 0.966 1.512 0.114 RESID 38 (S): -0.459 0.158 ----- -0.489 0.304 0.167 RESID 39 (N): 1.644 ----- ----- -1.437 -0.763 0.323 RESID 40 (A): ----- 0.055 ----- 0.047 0.025 ----- RESID 41 (Q): -2.431 0.068 ----- 0.091 -0.665 0.211 RESID 42 (G): 2.157 ----- ----- 0.081 ----- 0.258 RESID 43 (T): -0.831 -1.564 ----- 8.265 0.645 -0.132 RESID 44 (F): -1.653 0.383 ----- -0.698 -0.155 0.241 RESID 45 (A): 0.102 0.100 ----- -0.574 0.390 0.178 RESID 46 (L): -3.901 0.043 ----- -0.898 -0.728 -0.397 RESID 47 (V): -1.028 0.343 ----- 0.304 -0.549 0.266 RESID 48 (K): 4.872 0.496 ----- 0.382 -0.888 0.990 RESID 49 (G): 3.420 ----- ----- -0.999 ----- 0.208 RESID 50 (A): 1.820 -0.118 ----- -0.011 -0.343 0.103 RESID 51 (G): 2.034 ----- ----- 0.256 ----- 0.199 RESID 52 (G): 2.036 ----- ----- 0.094 ----- -0.214 RESID 53 (V): 4.738 0.020 ----- 1.325 -1.499 -0.350 RESID 54 (H): 4.300 -0.388 ----- 0.972 1.256 0.342 RESID 55 (R): -0.152 -0.211 ----- 0.303 -1.597 0.248 RESID 56 (V): 6.744 -0.255 ----- 0.622 -1.055 0.500 RESID 57 (R): 3.348 0.113 ----- -0.589 1.685 0.396 RESID 58 (V): -0.420 -0.269 ----- 1.329 1.178 -0.102 RESID 59 (G): 1.161 ----- ----- 0.075 ----- 0.507 RESID 60 (D): -1.030 0.468 ----- -0.997 0.084 -0.076 RESID 61 (Y): -1.047 0.080 ----- 0.175 1.318 -0.558 RESID 62 (L): -0.156 -0.581 ----- -0.074 1.534 0.764 RESID 63 (G): 0.553 ----- ----- -0.805 ----- -0.114 RESID 64 (R): -7.387 0.427 ----- -0.521 0.383 -0.069 RESID 65 (N): 5.364 0.752 ----- 0.540 1.325 1.614 RESID 66 (D): -0.690 -0.396 ----- -0.591 0.589 1.551 RESID 67 (G): -5.358 ----- ----- 2.647 ----- -0.801 RESID 68 (K): 2.587 -0.994 ----- 0.075 -0.286 -0.733 RESID 69 (V): -0.760 0.327 ----- -0.760 -0.809 0.593 RESID 70 (V): -0.600 0.092 ----- -1.040 -1.046 0.276 RESID 71 (G): 1.048 ----- ----- 1.763 ----- -0.464 RESID 72 (I): 1.375 0.204 ----- 0.767 2.468 0.000 RESID 73 (S): 1.378 -0.139 ----- -0.274 0.503 0.171 RESID 74 (E): -2.775 -0.061 ----- -2.013 -0.769 -0.244 RESID 75 (G): -3.026 ----- ----- 0.179 ----- -0.226 RESID 76 (K): 3.271 0.300 ----- 1.681 1.069 0.224 RESID 77 (I): 1.951 0.199 ----- -0.859 -0.538 0.307 RESID 78 (D): -2.431 0.326 ----- -0.805 1.102 0.537 RESID 79 (V): 4.926 0.158 ----- -0.342 0.324 -0.003 RESID 80 (I): 2.295 -0.111 ----- 1.670 1.903 -0.250 RESID 81 (E): -1.315 -0.354 ----- 0.450 -0.629 -0.864 RESID 82 (I): -1.988 -0.235 ----- 1.541 0.614 -0.419 RESID 83 (V): -0.049 0.205 ----- -0.614 0.003 0.151 RESID 84 (P): ----- 0.436 ----- -0.377 -0.349 ----- RESID 85 (D): -1.279 -0.029 ----- -2.724 -0.730 -0.404 RESID 86 (G): 1.581 ----- ----- -0.039 ----- -0.129 RESID 87 (E): -0.728 0.033 ----- -1.421 -0.127 0.057 RESID 88 (G): 2.211 ----- ----- 0.076 ----- 0.319 RESID 89 (N): 1.642 0.247 ----- -1.195 0.778 0.630 RESID 90 (W): 1.610 0.008 ----- -0.192 0.839 0.333 RESID 91 (L): 2.576 -0.048 ----- -0.077 -1.134 0.512 RESID 92 (E): -1.799 0.150 ----- -0.773 0.357 -0.310 RESID 93 (R): 4.666 0.261 ----- -0.571 0.136 0.460 RESID 94 (P): ----- 0.749 ----- -0.796 1.309 ----- RESID 95 (R): -4.946 0.082 ----- 0.080 0.306 0.330 RESID 96 (S): -3.235 0.427 ----- -0.506 1.758 0.015 RESID 97 (L): -1.766 0.019 ----- 1.151 1.341 0.005 RESID 98 (T): -1.593 0.379 ----- -0.293 0.510 0.100 RESID 99 (L): 1.256 0.012 ----- -0.683 0.958 -0.238 RESID 100 (K): 3.585 0.540 ----- -1.145 2.025 -0.056 RESID 101 (E): 5.277 -0.194 ----- -0.801 0.285 0.624 RESID 102 (R): 2.595 0.229 ----- -1.034 -0.134 -0.227 RESID 103 (S): 0.598 0.073 ----- -0.348 1.661 -0.182 RESID 104 (L): 2.649 0.282 ----- -0.716 0.292 0.225 RESID 105 (E): 0.817 -0.629 ----- 1.716 1.690 -0.195 RESID 106 (H): -0.315 ----- ----- 1.062 1.882 0.121 RESID 107 (H): ----- -0.190 ----- -0.861 -0.068 ----- RESID 108 (H): 5.273 ----- ----- -1.599 1.226 -0.072 DATA CS_STAT_INFO N RMS: 3.328 ppm Count: 99 Average Difference: -0.928 +/- 3.213 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 117 Average Difference: -0.028 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 107 Average Difference: -0.001 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 93 Average Difference: -0.090 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 100 Average Difference: -0.126 +/- 0.483 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.375 4.375 4.909 -0.534 RESID 2 (L): CA 55.350 55.350 54.834 0.516 RESID 2 (L): CB 42.048 42.048 43.472 -1.424 RESID 3 (T): N 114.937 114.937 113.648 1.289 RESID 3 (T): HA 4.205 4.205 4.527 -0.322 RESID 3 (T): CA 62.493 62.493 61.887 0.606 RESID 3 (T): CB 69.391 69.391 72.400 -3.009 RESID 3 (T): H 8.316 8.316 8.115 0.201 RESID 4 (V): N 122.438 122.438 122.001 0.437 RESID 4 (V): HA 4.068 4.068 4.242 -0.174 RESID 4 (V): CA 62.493 62.493 62.005 0.488 RESID 4 (V): CB 32.358 32.358 32.523 -0.165 RESID 4 (V): H 7.953 7.953 8.475 -0.522 RESID 5 (R): N 124.781 124.781 121.894 2.887 RESID 5 (R): HA 4.350 4.350 4.261 0.089 RESID 5 (R): CA 55.842 55.842 56.578 -0.737 RESID 5 (R): CB 30.643 30.643 30.701 -0.058 RESID 5 (R): H 8.319 8.319 8.265 0.054 RESID 6 (Q): N 121.656 121.656 120.954 0.702 RESID 6 (Q): CA 55.842 55.842 54.714 1.128 RESID 6 (Q): CB 29.189 29.189 30.359 -1.170 RESID 6 (Q): H 8.373 8.373 8.279 0.094 RESID 7 (K): HA 3.809 3.809 4.625 -0.816 RESID 7 (K): CA 54.832 54.832 56.289 -1.457 RESID 7 (K): CB 30.063 30.063 33.580 -3.517 RESID 8 (G): CA 44.729 44.729 45.021 -0.292 RESID 8 (G): H 8.407 8.407 8.402 0.005 RESID 9 (N): N 118.812 118.812 119.644 -0.832 RESID 9 (N): HA 4.716 4.716 4.727 -0.011 RESID 9 (N): CA 52.883 52.883 52.861 0.021 RESID 9 (N): CB 38.892 38.892 40.303 -1.411 RESID 9 (N): H 8.337 8.337 8.242 0.095 RESID 10 (K): N 122.131 122.131 121.958 0.173 RESID 10 (K): HA 4.332 4.332 4.239 0.093 RESID 10 (K): CA 55.970 55.970 57.194 -1.224 RESID 10 (K): CB 32.574 32.574 31.850 0.724 RESID 10 (K): H 8.253 8.253 8.438 -0.185 RESID 11 (V): N 123.026 123.026 122.531 0.495 RESID 11 (V): HA 4.136 4.136 4.563 -0.427 RESID 11 (V): CA 62.005 62.005 60.909 1.096 RESID 11 (V): CB 32.822 32.822 34.201 -1.379 RESID 11 (V): H 8.428 8.428 8.181 0.247 RESID 12 (I): N 127.174 127.174 119.026 8.148 RESID 12 (I): HA 4.104 4.104 4.590 -0.486 RESID 12 (I): CA 60.002 60.002 60.008 -0.006 RESID 12 (I): CB 37.733 37.733 40.310 -2.577 RESID 12 (I): H 8.345 8.345 8.281 0.064 RESID 13 (K): N 122.906 122.906 119.778 3.128 RESID 13 (K): HA 3.817 3.817 4.916 -1.099 RESID 13 (K): CA 53.957 53.957 53.907 0.050 RESID 13 (K): CB 32.517 32.517 33.150 -0.633 RESID 13 (K): H 7.662 7.662 8.322 -0.660 RESID 14 (P): HA 3.925 3.925 4.334 -0.409 RESID 14 (P): CA 62.537 62.537 62.931 -0.394 RESID 14 (P): CB 31.593 31.593 31.890 -0.296 RESID 15 (D): N 121.969 121.969 122.707 -0.738 RESID 15 (D): HA 4.523 4.523 4.516 0.007 RESID 15 (D): CA 52.974 52.974 53.986 -1.012 RESID 15 (D): CB 40.470 40.470 41.540 -1.070 RESID 15 (D): H 8.607 8.607 8.325 0.282 RESID 16 (E): N 126.813 126.813 118.776 8.037 RESID 16 (E): HA 4.192 4.192 4.269 -0.077 RESID 16 (E): CA 57.651 57.651 57.215 0.436 RESID 16 (E): CB 29.207 29.207 30.008 -0.801 RESID 16 (E): H 9.032 9.032 8.476 0.556 RESID 17 (T): N 110.875 110.875 115.665 -4.790 RESID 17 (T): HA 4.313 4.313 3.943 0.370 RESID 17 (T): CA 61.660 61.660 62.952 -1.292 RESID 17 (T): CB 69.392 69.392 67.976 1.416 RESID 17 (T): H 8.453 8.453 8.616 -0.163 RESID 18 (R): N 124.313 124.313 119.517 4.796 RESID 18 (R): HA 4.107 4.107 4.111 -0.004 RESID 18 (R): CA 55.933 55.933 56.364 -0.431 RESID 18 (R): CB 31.021 31.021 30.781 0.240 RESID 18 (R): H 6.969 6.969 7.919 -0.950 RESID 19 (V): N 127.750 127.750 121.726 6.024 RESID 19 (V): HA 3.793 3.793 3.880 -0.087 RESID 19 (V): CA 62.530 62.530 64.100 -1.570 RESID 19 (V): CB 31.021 31.021 32.259 -1.238 RESID 19 (V): H 8.494 8.494 8.472 0.022 RESID 20 (K): N 129.005 129.005 124.067 4.938 RESID 20 (K): HA 4.082 4.082 4.542 -0.460 RESID 20 (K): CA 56.797 56.797 55.033 1.764 RESID 20 (K): CB 33.025 33.025 34.307 -1.282 RESID 20 (K): H 8.406 8.406 7.827 0.579 RESID 21 (Q): N 122.125 122.125 117.809 4.316 RESID 21 (Q): HA 4.431 4.431 4.543 -0.112 RESID 21 (Q): CA 56.697 56.697 54.709 1.988 RESID 21 (Q): CB 29.207 29.207 31.372 -2.165 RESID 21 (Q): H 9.783 9.783 8.229 1.554 RESID 22 (F): N 126.785 126.785 121.986 4.799 RESID 22 (F): HA 4.292 4.292 4.212 0.080 RESID 22 (F): CA 61.906 61.906 61.145 0.761 RESID 22 (F): CB 39.105 39.105 39.000 0.105 RESID 22 (F): H 9.214 9.214 8.744 0.470 RESID 23 (L): N 115.846 115.846 119.429 -3.583 RESID 23 (L): HA 4.120 4.120 4.317 -0.197 RESID 23 (L): CA 56.358 56.358 57.413 -1.055 RESID 23 (L): CB 40.097 40.097 39.997 0.100 RESID 23 (L): H 9.173 9.173 8.133 1.040 RESID 24 (E): N 117.032 117.032 118.629 -1.597 RESID 24 (E): HA 4.811 4.811 4.350 0.461 RESID 24 (E): CA 56.655 56.655 58.703 -2.048 RESID 24 (E): CB 29.298 29.298 29.008 0.290 RESID 24 (E): H 7.789 7.789 8.825 -1.036 RESID 25 (G): N 105.050 105.050 105.680 -0.630 RESID 25 (G): CA 44.407 44.407 44.816 -0.409 RESID 25 (G): H 7.640 7.640 7.355 0.285 RESID 26 (F): N 115.467 115.467 118.190 -2.723 RESID 26 (F): HA 4.504 4.504 4.665 -0.161 RESID 26 (F): CA 55.527 55.527 55.802 -0.275 RESID 26 (F): CB 43.117 43.117 40.727 2.390 RESID 26 (F): H 6.508 6.508 7.375 -0.867 RESID 27 (N): N 118.006 118.006 118.380 -0.374 RESID 27 (N): HA 4.488 4.488 4.483 0.005 RESID 27 (N): CA 53.029 53.029 54.589 -1.560 RESID 27 (N): CB 37.718 37.718 38.771 -1.053 RESID 27 (N): H 8.788 8.788 8.629 0.159 RESID 28 (I): N 129.126 129.126 121.498 7.628 RESID 28 (I): HA 3.688 3.688 4.001 -0.313 RESID 28 (I): CA 63.907 63.907 61.853 2.054 RESID 28 (I): CB 39.043 39.043 38.622 0.421 RESID 28 (I): H 9.557 9.557 8.210 1.347 RESID 29 (E): N 120.068 120.068 118.801 1.267 RESID 29 (E): HA 4.229 4.229 4.106 0.123 RESID 29 (E): CA 58.347 58.347 58.581 -0.234 RESID 29 (E): CB 28.129 28.129 29.266 -1.137 RESID 29 (E): H 9.064 9.064 8.577 0.487 RESID 30 (T): N 109.404 109.404 111.002 -1.598 RESID 30 (T): HA 4.303 4.303 3.923 0.380 RESID 30 (T): CA 62.079 62.079 63.239 -1.160 RESID 30 (T): CB 69.583 69.583 68.379 1.204 RESID 30 (T): H 7.789 7.789 7.850 -0.061 RESID 31 (F): N 120.250 120.250 120.579 -0.329 RESID 31 (F): HA 5.426 5.426 4.719 0.707 RESID 31 (F): CA 55.456 55.456 56.257 -0.801 RESID 31 (F): CB 39.993 39.993 39.975 0.018 RESID 31 (F): H 7.236 7.236 6.987 0.249 RESID 32 (E): N 118.531 118.531 120.125 -1.594 RESID 32 (E): HA 4.787 4.787 4.717 0.070 RESID 32 (E): CA 53.929 53.929 55.170 -1.241 RESID 32 (E): CB 33.693 33.693 33.654 0.039 RESID 32 (E): H 8.644 8.644 8.696 -0.052 RESID 33 (M): N 127.438 127.438 126.228 1.210 RESID 33 (M): HA 4.643 4.643 4.193 0.450 RESID 33 (M): CA 56.411 56.411 57.626 -1.215 RESID 33 (M): CB 32.050 32.050 33.170 -1.120 RESID 33 (M): H 9.679 9.679 9.131 0.548 RESID 34 (V): N 119.176 119.176 125.716 -6.540 RESID 34 (V): HA 4.774 4.774 4.491 0.283 RESID 34 (V): CA 60.996 60.996 61.594 -0.599 RESID 34 (V): CB 32.849 32.849 33.534 -0.685 RESID 34 (V): H 8.897 8.897 8.705 0.192 RESID 35 (G): N 108.249 108.249 108.033 0.216 RESID 35 (G): CA 45.184 45.184 45.701 -0.517 RESID 35 (G): H 7.589 7.589 7.965 -0.376 RESID 36 (T): N 110.562 110.562 112.507 -1.945 RESID 36 (T): HA 5.088 5.088 4.809 0.279 RESID 36 (T): CA 60.060 60.060 60.916 -0.856 RESID 36 (T): CB 72.335 72.335 71.386 0.949 RESID 36 (T): H 8.300 8.300 8.123 0.177 RESID 37 (L): N 122.334 122.334 125.831 -3.497 RESID 37 (L): HA 4.705 4.705 4.901 -0.196 RESID 37 (L): CA 54.521 54.521 53.673 0.848 RESID 37 (L): CB 46.315 46.315 45.495 0.820 RESID 37 (L): H 8.886 8.886 8.805 0.081 RESID 38 (S): N 119.156 119.156 117.599 1.557 RESID 38 (S): HA 5.489 5.489 5.524 -0.035 RESID 38 (S): CA 56.819 56.819 56.985 -0.166 RESID 38 (S): CB 64.655 64.655 64.314 0.341 RESID 38 (S): H 8.694 8.694 8.491 0.203 RESID 39 (N): N 124.156 124.156 121.974 2.182 RESID 39 (N): CA 51.804 51.804 53.242 -1.438 RESID 39 (N): CB 38.863 38.863 39.131 -0.268 RESID 39 (N): H 9.068 9.068 8.760 0.308 RESID 40 (A): HA 4.167 4.167 4.086 0.081 RESID 40 (A): CA 54.726 54.726 54.889 -0.163 RESID 40 (A): CB 18.211 18.211 18.223 -0.012 RESID 41 (Q): N 114.937 114.937 115.623 -0.686 RESID 41 (Q): HA 4.350 4.350 4.245 0.105 RESID 41 (Q): CA 56.695 56.695 56.532 0.163 RESID 41 (Q): CB 28.988 28.988 29.144 -0.156 RESID 41 (Q): H 8.399 8.399 8.468 -0.069 RESID 42 (G): N 108.502 108.502 105.276 3.226 RESID 42 (G): CA 44.571 44.571 44.501 0.070 RESID 42 (G): H 7.892 7.892 7.861 0.031 RESID 43 (T): N 116.344 116.344 117.318 -0.974 RESID 43 (T): HA 3.749 3.749 4.956 -1.207 RESID 43 (T): CA 69.834 69.834 62.130 7.704 RESID 43 (T): CB 70.316 70.316 69.109 1.207 RESID 43 (T): H 7.762 7.762 7.899 -0.137 RESID 44 (F): N 123.688 123.688 125.644 -1.956 RESID 44 (F): HA 5.106 5.106 4.870 0.236 RESID 44 (F): CA 55.547 55.547 56.113 -0.566 RESID 44 (F): CB 41.905 41.905 42.079 -0.174 RESID 44 (F): H 9.283 9.283 9.201 0.082 RESID 45 (A): N 122.438 122.438 123.420 -0.982 RESID 45 (A): HA 4.951 4.951 4.859 0.092 RESID 45 (A): CA 50.110 50.110 50.535 -0.425 RESID 45 (A): CB 21.637 21.637 21.392 0.245 RESID 45 (A): H 9.579 9.579 9.444 0.135 RESID 46 (L): N 121.500 121.500 124.775 -3.275 RESID 46 (L): HA 5.143 5.143 5.282 -0.139 RESID 46 (L): CA 52.982 52.982 53.775 -0.793 RESID 46 (L): CB 42.418 42.418 43.095 -0.677 RESID 46 (L): H 8.472 8.472 8.864 -0.392 RESID 47 (V): N 122.125 122.125 123.999 -1.874 RESID 47 (V): HA 4.915 4.915 4.507 0.408 RESID 47 (V): CA 59.423 59.423 59.780 -0.357 RESID 47 (V): CB 34.828 34.828 36.356 -1.528 RESID 47 (V): H 9.175 9.175 8.899 0.276 RESID 48 (K): N 129.000 129.000 124.664 4.336 RESID 48 (K): HA 5.198 5.198 4.894 0.304 RESID 48 (K): CA 54.726 54.726 54.181 0.545 RESID 48 (K): CB 35.033 35.033 35.820 -0.787 RESID 48 (K): H 9.675 9.675 8.684 0.991 RESID 49 (G): N 113.844 113.844 111.029 2.815 RESID 49 (G): CA 44.876 44.876 45.645 -0.769 RESID 49 (G): H 8.792 8.792 8.701 0.091 RESID 50 (A): N 123.844 123.844 121.377 2.467 RESID 50 (A): HA 3.452 3.452 3.476 -0.024 RESID 50 (A): CA 52.982 52.982 52.931 0.051 RESID 50 (A): CB 16.950 16.950 17.166 -0.216 RESID 50 (A): H 8.963 8.963 8.855 0.108 RESID 51 (G): N 105.406 105.406 103.351 2.055 RESID 51 (G): CA 45.544 45.544 45.235 0.309 RESID 51 (G): H 8.582 8.582 8.382 0.200 RESID 52 (G): N 108.644 108.644 106.421 2.223 RESID 52 (G): CA 45.149 45.149 44.922 0.227 RESID 52 (G): H 7.692 7.692 7.889 -0.197 RESID 53 (V): N 121.656 121.656 116.875 4.781 RESID 53 (V): HA 4.587 4.587 4.674 -0.087 RESID 53 (V): CA 61.745 61.745 60.160 1.585 RESID 53 (V): CB 32.967 32.967 34.390 -1.423 RESID 53 (V): H 7.928 7.928 8.260 -0.332 RESID 54 (H): N 128.219 128.219 123.454 4.765 RESID 54 (H): HA 4.623 4.623 5.027 -0.404 RESID 54 (H): CA 54.866 54.866 53.888 0.979 RESID 54 (H): CB 34.303 34.303 33.049 1.254 RESID 54 (H): H 9.188 9.188 8.912 0.276 RESID 55 (R): N 122.125 122.125 122.987 -0.862 RESID 55 (R): HA 5.027 5.027 5.289 -0.262 RESID 55 (R): CA 55.284 55.284 54.999 0.285 RESID 55 (R): CB 30.757 30.757 32.482 -1.725 RESID 55 (R): H 8.816 8.816 8.584 0.232 RESID 56 (V): N 124.229 124.229 117.882 6.347 RESID 56 (V): HA 4.708 4.708 5.013 -0.305 RESID 56 (V): CA 60.682 60.682 59.506 1.176 RESID 56 (V): CB 35.467 35.467 36.557 -1.090 RESID 56 (V): H 9.444 9.444 9.027 0.417 RESID 57 (R): N 124.554 124.554 119.579 4.975 RESID 57 (R): HA 4.823 4.823 4.682 0.141 RESID 57 (R): CA 53.324 53.324 53.790 -0.466 RESID 57 (R): CB 33.985 33.985 33.181 0.804 RESID 57 (R): H 9.124 9.124 7.656 1.468 RESID 58 (V): N 120.250 120.250 120.035 0.215 RESID 58 (V): HA 3.355 3.355 3.448 -0.093 RESID 58 (V): CA 65.446 65.446 64.809 0.637 RESID 58 (V): CB 30.932 30.932 30.262 0.670 RESID 58 (V): H 8.327 8.327 8.395 -0.068 RESID 59 (G): N 117.437 117.437 116.189 1.248 RESID 59 (G): CA 44.575 44.575 44.468 0.107 RESID 59 (G): H 9.097 9.097 8.687 0.410 RESID 60 (D): N 121.031 121.031 122.167 -1.136 RESID 60 (D): HA 4.951 4.951 4.470 0.481 RESID 60 (D): CA 54.342 54.342 55.374 -1.032 RESID 60 (D): CB 41.758 41.758 41.688 0.070 RESID 60 (D): H 7.800 7.800 7.952 -0.152 RESID 61 (Y): N 115.406 115.406 116.424 -1.018 RESID 61 (Y): HA 5.590 5.590 5.530 0.060 RESID 61 (Y): CA 56.792 56.792 56.660 0.132 RESID 61 (Y): CB 42.570 42.570 41.908 0.662 RESID 61 (Y): H 7.834 7.834 8.371 -0.537 RESID 62 (L): N 117.750 117.750 120.537 -2.787 RESID 62 (L): HA 4.301 4.301 4.773 -0.472 RESID 62 (L): CA 53.997 53.997 54.697 -0.700 RESID 62 (L): CB 46.770 46.770 46.495 0.275 RESID 62 (L): H 9.362 9.362 8.576 0.786 RESID 63 (G): N 107.303 107.303 107.580 -0.277 RESID 63 (G): CA 44.288 44.288 45.070 -0.782 RESID 63 (G): H 7.945 7.945 8.435 -0.490 RESID 64 (R): N 113.687 113.687 120.939 -7.252 RESID 64 (R): HA 4.441 4.441 4.267 0.174 RESID 64 (R): CA 57.269 57.269 57.886 -0.617 RESID 64 (R): CB 30.746 30.746 30.499 0.247 RESID 64 (R): H 8.424 8.424 8.388 0.036 RESID 65 (N): N 121.626 121.626 115.881 5.745 RESID 65 (N): HA 5.499 5.499 4.741 0.758 RESID 65 (N): CA 53.356 53.356 52.811 0.545 RESID 65 (N): CB 39.516 39.516 38.243 1.273 RESID 65 (N): H 9.529 9.529 8.021 1.508 RESID 66 (D): N 116.656 116.656 117.418 -0.762 RESID 66 (D): HA 3.899 3.899 4.306 -0.407 RESID 66 (D): CA 54.788 54.788 55.348 -0.560 RESID 66 (D): CB 39.420 39.420 38.752 0.668 RESID 66 (D): H 9.397 9.397 7.838 1.559 RESID 67 (G): N 100.587 100.587 105.863 -5.276 RESID 67 (G): CA 48.011 48.011 45.297 2.714 RESID 67 (G): H 7.424 7.424 8.246 -0.822 RESID 68 (K): N 130.952 130.952 128.325 2.627 RESID 68 (K): HA 3.848 3.848 4.854 -1.006 RESID 68 (K): CA 54.979 54.979 55.099 -0.120 RESID 68 (K): CB 34.457 34.457 34.430 0.027 RESID 68 (K): H 8.121 8.121 8.782 -0.661 RESID 69 (V): N 126.813 126.813 127.650 -0.837 RESID 69 (V): HA 4.112 4.112 3.841 0.271 RESID 69 (V): CA 63.283 63.283 64.173 -0.890 RESID 69 (V): CB 30.734 30.734 30.581 0.153 RESID 69 (V): H 9.113 9.113 8.524 0.589 RESID 70 (V): N 122.594 122.594 122.794 -0.200 RESID 70 (V): HA 4.605 4.605 4.557 0.048 RESID 70 (V): CA 60.897 60.897 62.043 -1.146 RESID 70 (V): CB 32.643 32.643 33.717 -1.074 RESID 70 (V): H 8.968 8.968 8.626 0.342 RESID 71 (G): N 110.562 110.562 109.699 0.863 RESID 71 (G): CA 46.199 46.199 44.348 1.851 RESID 71 (G): H 7.638 7.638 8.074 -0.436 RESID 72 (I): N 123.063 123.063 121.773 1.290 RESID 72 (I): HA 4.459 4.459 4.261 0.198 RESID 72 (I): CA 61.374 61.374 60.650 0.724 RESID 72 (I): CB 42.381 42.381 40.860 1.521 RESID 72 (I): H 8.404 8.404 8.379 0.025 RESID 73 (S): N 123.531 123.531 121.440 2.091 RESID 73 (S): HA 4.723 4.723 4.825 -0.102 RESID 73 (S): CA 56.220 56.220 56.267 -0.046 RESID 73 (S): CB 65.450 65.450 64.788 0.662 RESID 73 (S): H 8.801 8.801 8.752 0.049 RESID 74 (E): N 116.656 116.656 117.917 -1.261 RESID 74 (E): HA 4.304 4.304 4.387 -0.083 RESID 74 (E): CA 55.730 55.730 56.649 -0.919 RESID 74 (E): CB 29.102 29.102 30.190 -1.088 RESID 74 (E): H 8.537 8.537 8.499 0.038 RESID 75 (G): N 102.989 102.989 106.003 -3.014 RESID 75 (G): CA 45.018 45.018 44.952 0.067 RESID 75 (G): H 8.124 8.124 7.822 0.302 RESID 76 (K): N 120.094 120.094 117.164 2.930 RESID 76 (K): HA 5.261 5.261 5.138 0.123 RESID 76 (K): CA 56.601 56.601 55.343 1.258 RESID 76 (K): CB 35.411 35.411 34.886 0.525 RESID 76 (K): H 7.546 7.546 7.555 -0.009 RESID 77 (I): N 121.344 121.344 119.723 1.621 RESID 77 (I): HA 4.550 4.550 4.468 0.082 RESID 77 (I): CA 59.847 59.847 60.897 -1.050 RESID 77 (I): CB 41.616 41.616 41.980 -0.364 RESID 77 (I): H 8.776 8.776 8.559 0.217 RESID 78 (D): N 126.813 126.813 129.120 -2.307 RESID 78 (D): HA 5.201 5.201 5.150 0.051 RESID 78 (D): CA 54.120 54.120 54.720 -0.600 RESID 78 (D): CB 42.952 42.952 42.508 0.444 RESID 78 (D): H 8.964 8.964 8.393 0.571 RESID 79 (V): N 124.156 124.156 118.852 5.304 RESID 79 (V): HA 5.179 5.179 5.053 0.126 RESID 79 (V): CA 59.274 59.274 59.541 -0.267 RESID 79 (V): CB 36.079 36.079 35.889 0.190 RESID 79 (V): H 9.060 9.060 9.114 -0.054 RESID 80 (I): N 126.656 126.656 123.587 3.069 RESID 80 (I): HA 4.495 4.495 4.332 0.163 RESID 80 (I): CA 61.183 61.183 59.730 1.453 RESID 80 (I): CB 39.287 39.287 37.228 2.059 RESID 80 (I): H 8.812 8.812 8.991 -0.179 RESID 81 (E): N 126.656 126.656 128.212 -1.556 RESID 81 (E): HA 4.622 4.622 4.993 -0.371 RESID 81 (E): CA 55.074 55.074 54.692 0.382 RESID 81 (E): CB 32.643 32.643 33.139 -0.496 RESID 81 (E): H 8.283 8.283 8.622 -0.339 RESID 82 (I): N 120.094 120.094 122.149 -2.055 RESID 82 (I): HA 5.033 5.033 4.880 0.153 RESID 82 (I): CA 60.228 60.228 59.177 1.051 RESID 82 (I): CB 39.038 39.038 37.871 1.167 RESID 82 (I): H 8.252 8.252 8.686 -0.434 RESID 83 (V): N 120.094 120.094 120.249 -0.155 RESID 83 (V): HA 5.222 5.222 5.123 0.099 RESID 83 (V): CA 57.223 57.223 57.936 -0.713 RESID 83 (V): CB 33.593 33.593 34.569 -0.976 RESID 83 (V): H 9.201 9.201 9.043 0.158 RESID 84 (P): HA 4.375 4.375 4.268 0.107 RESID 84 (P): CA 62.042 62.042 62.547 -0.505 RESID 84 (P): CB 31.857 31.857 32.421 -0.564 RESID 85 (D): N 120.250 120.250 120.950 -0.700 RESID 85 (D): HA 4.505 4.505 4.529 -0.024 RESID 85 (D): CA 52.497 52.497 54.900 -2.403 RESID 85 (D): CB 41.234 41.234 42.497 -1.263 RESID 85 (D): H 8.083 8.083 8.533 -0.450 RESID 86 (G): N 109.156 109.156 106.995 2.161 RESID 86 (G): CA 45.052 45.052 45.658 -0.606 RESID 86 (G): H 8.160 8.160 8.425 -0.265 RESID 87 (E): N 120.719 120.719 120.812 -0.093 RESID 87 (E): HA 4.441 4.441 4.510 -0.069 RESID 87 (E): CA 54.979 54.979 56.444 -1.465 RESID 87 (E): CB 30.162 30.162 30.684 -0.522 RESID 87 (E): H 8.663 8.663 8.455 0.208 RESID 88 (G): N 109.312 109.312 107.653 1.659 RESID 88 (G): CA 44.765 44.765 44.745 0.020 RESID 88 (G): H 8.417 8.417 8.121 0.296 RESID 89 (N): N 119.625 119.625 117.493 2.132 RESID 89 (N): HA 4.997 4.997 4.817 0.180 RESID 89 (N): CA 50.970 50.970 51.963 -0.993 RESID 89 (N): CB 40.088 40.088 39.254 0.834 RESID 89 (N): H 8.331 8.331 7.667 0.664 RESID 90 (W): N 121.188 121.188 118.878 2.310 RESID 90 (W): HA 5.161 5.161 5.107 0.054 RESID 90 (W): CA 56.770 56.770 57.059 -0.289 RESID 90 (W): CB 32.261 32.261 31.829 0.432 RESID 90 (W): H 8.538 8.538 8.172 0.366 RESID 91 (L): N 121.031 121.031 119.460 1.571 RESID 91 (L): HA 4.815 4.815 4.774 0.041 RESID 91 (L): CA 53.356 53.356 53.657 -0.301 RESID 91 (L): CB 45.243 45.243 47.228 -1.985 RESID 91 (L): H 9.518 9.518 9.010 0.508 RESID 92 (E): N 119.156 119.156 121.806 -2.650 RESID 92 (E): HA 5.052 5.052 4.653 0.399 RESID 92 (E): CA 55.360 55.360 57.353 -1.993 RESID 92 (E): CB 31.402 31.402 30.496 0.906 RESID 92 (E): H 8.490 8.490 8.655 -0.165 RESID 93 (R): N 124.938 124.938 122.381 2.557 RESID 93 (R): HA 5.064 5.064 4.784 0.280 RESID 93 (R): CA 52.694 52.694 53.003 -0.309 RESID 93 (R): CB 34.161 34.161 32.667 1.494 RESID 93 (R): H 9.283 9.283 8.596 0.687 RESID 94 (P): HA 5.243 5.243 4.820 0.423 RESID 94 (P): CA 62.253 62.253 62.931 -0.678 RESID 94 (P): CB 32.574 32.574 31.224 1.350 RESID 95 (R): N 120.416 120.416 124.787 -4.371 RESID 95 (R): HA 4.696 4.696 4.660 0.036 RESID 95 (R): CA 54.623 54.623 54.820 -0.197 RESID 95 (R): CB 33.392 33.392 34.142 -0.750 RESID 95 (R): H 9.115 9.115 8.789 0.326 RESID 96 (S): N 115.719 115.719 118.335 -2.616 RESID 96 (S): HA 5.781 5.781 5.224 0.557 RESID 96 (S): CA 56.824 56.824 57.282 -0.458 RESID 96 (S): CB 65.906 65.906 64.017 1.889 RESID 96 (S): H 8.676 8.676 8.640 0.036 RESID 97 (L): N 126.188 126.188 128.108 -1.920 RESID 97 (L): HA 4.873 4.873 4.690 0.183 RESID 97 (L): CA 55.034 55.034 53.763 1.271 RESID 97 (L): CB 42.931 42.931 40.992 1.939 RESID 97 (L): H 9.030 9.030 9.016 0.014 RESID 98 (T): N 113.687 113.687 114.126 -0.439 RESID 98 (T): HA 4.869 4.869 4.612 0.257 RESID 98 (T): CA 60.265 60.265 60.595 -0.330 RESID 98 (T): CB 70.650 70.650 70.322 0.328 RESID 98 (T): H 8.410 8.410 8.160 0.250 RESID 99 (L): N 126.344 126.344 121.729 4.615 RESID 99 (L): HA 4.085 4.085 4.051 0.034 RESID 99 (L): CA 55.771 55.771 56.221 -0.450 RESID 99 (L): CB 43.053 43.053 42.874 0.179 RESID 99 (L): H 7.806 7.806 8.408 -0.602 RESID 100 (K): N 128.063 128.063 127.515 0.548 RESID 100 (K): HA 4.395 4.395 4.114 0.281 RESID 100 (K): CA 55.915 55.915 57.369 -1.454 RESID 100 (K): CB 33.060 33.060 32.303 0.757 RESID 100 (K): H 8.816 8.816 8.019 0.797 RESID 101 (E): N 123.531 123.531 124.936 -1.405 RESID 101 (E): HA 3.989 3.989 4.476 -0.487 RESID 101 (E): CA 55.970 55.970 55.370 0.600 RESID 101 (E): CB 30.589 30.589 32.106 -1.517 RESID 101 (E): H 8.323 8.323 8.563 -0.240 RESID 102 (R): N 122.965 122.965 124.263 -1.298 RESID 102 (R): HA 4.367 4.367 4.304 0.063 RESID 102 (R): CA 55.774 55.774 56.842 -1.068 RESID 102 (R): CB 30.559 30.559 30.499 0.060 RESID 102 (R): H 8.414 8.414 8.580 -0.166 RESID 103 (S): N 117.435 117.435 116.844 0.591 RESID 103 (S): HA 4.431 4.431 4.704 -0.273 RESID 103 (S): CA 58.079 58.079 57.417 0.662 RESID 103 (S): CB 63.554 63.554 64.577 -1.023 RESID 103 (S): H 8.423 8.423 8.366 0.057 RESID 104 (L): N 124.423 124.423 123.273 1.150 RESID 104 (L): HA 4.324 4.324 4.740 -0.416 RESID 104 (L): CA 55.124 55.124 54.766 0.358 RESID 104 (L): CB 41.989 41.989 42.534 -0.545 RESID 104 (L): H 8.369 8.369 8.406 -0.037 RESID 105 (E): N 120.875 120.875 123.264 -2.389 RESID 105 (E): HA 4.014 4.014 4.196 -0.182 RESID 105 (E): CA 57.945 57.945 55.075 2.870 RESID 105 (E): CB 29.846 29.846 31.188 -1.342 RESID 105 (E): H 8.249 8.249 8.660 -0.411 RESID 106 (H): N 120.719 120.719 120.410 0.309 RESID 106 (H): CA 56.608 56.608 55.934 0.674 RESID 106 (H): CB 32.448 32.448 29.368 3.080 RESID 106 (H): H 8.274 8.274 8.446 -0.172 RESID 107 (H): HA 4.586 4.586 4.768 -0.182 RESID 107 (H): CA 55.804 55.804 55.343 0.462 RESID 107 (H): CB 30.424 30.424 31.296 -0.872 RESID 108 (H): N 125.843 125.843 120.018 5.825 RESID 108 (H): CA 57.105 57.105 56.640 0.465 RESID 108 (H): CB 30.424 30.424 30.649 -0.226 RESID 108 (H): H 7.941 7.941 8.461 -0.520 N HA C CA CB H RESID 3 (T): 1.289 -0.322 ----- 0.606 -3.009 0.201 RESID 4 (V): 0.437 -0.174 ----- 0.488 -0.165 -0.522 RESID 5 (R): 2.887 0.089 ----- -0.737 -0.058 0.054 RESID 6 (Q): 0.702 ----- ----- 1.128 -1.170 0.094 RESID 7 (K): ----- -0.816 ----- -1.457 -3.517 ----- RESID 8 (G): ----- ----- ----- -0.292 ----- 0.005 RESID 9 (N): -0.832 -0.011 ----- 0.021 -1.411 0.095 RESID 10 (K): 0.173 0.093 ----- -1.224 0.724 -0.185 RESID 11 (V): 0.495 -0.427 ----- 1.096 -1.379 0.247 RESID 12 (I): 8.148 -0.486 ----- -0.006 -2.577 0.064 RESID 13 (K): 3.128 -1.099 ----- 0.050 -0.633 -0.660 RESID 14 (P): ----- -0.409 ----- -0.394 -0.296 ----- RESID 15 (D): -0.738 0.007 ----- -1.012 -1.070 0.282 RESID 16 (E): 8.037 -0.077 ----- 0.436 -0.801 0.556 RESID 17 (T): -4.790 0.370 ----- -1.292 1.416 -0.163 RESID 18 (R): 4.796 -0.004 ----- -0.431 0.240 -0.950 RESID 19 (V): 6.024 -0.087 ----- -1.570 -1.238 0.022 RESID 20 (K): 4.938 -0.460 ----- 1.764 -1.282 0.579 RESID 21 (Q): 4.316 -0.112 ----- 1.988 -2.165 1.554 RESID 22 (F): 4.799 0.080 ----- 0.761 0.105 0.470 RESID 23 (L): -3.583 -0.197 ----- -1.055 0.100 1.040 RESID 24 (E): -1.597 0.461 ----- -2.048 0.290 -1.036 RESID 25 (G): -0.630 ----- ----- -0.409 ----- 0.285 RESID 26 (F): -2.723 -0.161 ----- -0.275 2.390 -0.867 RESID 27 (N): -0.374 0.005 ----- -1.560 -1.053 0.159 RESID 28 (I): 7.628 -0.313 ----- 2.054 0.421 1.347 RESID 29 (E): 1.267 0.123 ----- -0.234 -1.137 0.487 RESID 30 (T): -1.598 0.380 ----- -1.160 1.204 -0.061 RESID 31 (F): -0.329 0.707 ----- -0.801 0.018 0.249 RESID 32 (E): -1.594 0.070 ----- -1.241 0.039 -0.052 RESID 33 (M): 1.210 0.450 ----- -1.215 -1.120 0.548 RESID 34 (V): -6.540 0.283 ----- -0.599 -0.685 0.192 RESID 35 (G): 0.216 ----- ----- -0.517 ----- -0.376 RESID 36 (T): -1.945 0.279 ----- -0.856 0.949 0.177 RESID 37 (L): -3.497 -0.196 ----- 0.848 0.820 0.081 RESID 38 (S): 1.557 -0.035 ----- -0.166 0.341 0.203 RESID 39 (N): 2.182 ----- ----- -1.438 -0.268 0.308 RESID 40 (A): ----- 0.081 ----- -0.163 -0.012 ----- RESID 41 (Q): -0.686 0.105 ----- 0.163 -0.156 -0.069 RESID 42 (G): 3.226 ----- ----- 0.070 ----- 0.031 RESID 43 (T): -0.974 -1.207 ----- 7.704 1.207 -0.137 RESID 44 (F): -1.956 0.236 ----- -0.566 -0.174 0.082 RESID 45 (A): -0.982 0.092 ----- -0.425 0.245 0.135 RESID 46 (L): -3.275 -0.139 ----- -0.793 -0.677 -0.392 RESID 47 (V): -1.874 0.408 ----- -0.357 -1.528 0.276 RESID 48 (K): 4.336 0.304 ----- 0.545 -0.787 0.991 RESID 49 (G): 2.815 ----- ----- -0.769 ----- 0.091 RESID 50 (A): 2.467 -0.024 ----- 0.051 -0.216 0.108 RESID 51 (G): 2.055 ----- ----- 0.309 ----- 0.200 RESID 52 (G): 2.223 ----- ----- 0.227 ----- -0.197 RESID 53 (V): 4.781 -0.087 ----- 1.585 -1.423 -0.332 RESID 54 (H): 4.765 -0.404 ----- 0.979 1.254 0.276 RESID 55 (R): -0.862 -0.262 ----- 0.285 -1.725 0.232 RESID 56 (V): 6.347 -0.305 ----- 1.176 -1.090 0.417 RESID 57 (R): 4.975 0.141 ----- -0.466 0.804 1.468 RESID 58 (V): 0.215 -0.093 ----- 0.637 0.670 -0.068 RESID 59 (G): 1.248 ----- ----- 0.107 ----- 0.410 RESID 60 (D): -1.136 0.481 ----- -1.032 0.070 -0.152 RESID 61 (Y): -1.018 0.060 ----- 0.132 0.662 -0.537 RESID 62 (L): -2.787 -0.472 ----- -0.700 0.275 0.786 RESID 63 (G): -0.277 ----- ----- -0.782 ----- -0.490 RESID 64 (R): -7.252 0.174 ----- -0.617 0.247 0.036 RESID 65 (N): 5.745 0.758 ----- 0.545 1.273 1.508 RESID 66 (D): -0.762 -0.407 ----- -0.560 0.668 1.559 RESID 67 (G): -5.276 ----- ----- 2.714 ----- -0.822 RESID 68 (K): 2.627 -1.006 ----- -0.120 0.027 -0.661 RESID 69 (V): -0.837 0.271 ----- -0.890 0.153 0.589 RESID 70 (V): -0.200 0.048 ----- -1.146 -1.074 0.342 RESID 71 (G): 0.863 ----- ----- 1.851 ----- -0.436 RESID 72 (I): 1.290 0.198 ----- 0.724 1.521 0.025 RESID 73 (S): 2.091 -0.102 ----- -0.046 0.662 0.049 RESID 74 (E): -1.261 -0.083 ----- -0.919 -1.088 0.038 RESID 75 (G): -3.014 ----- ----- 0.067 ----- 0.302 RESID 76 (K): 2.930 0.123 ----- 1.258 0.525 -0.009 RESID 77 (I): 1.621 0.082 ----- -1.050 -0.364 0.217 RESID 78 (D): -2.307 0.051 ----- -0.600 0.444 0.571 RESID 79 (V): 5.304 0.126 ----- -0.267 0.190 -0.054 RESID 80 (I): 3.069 0.163 ----- 1.453 2.059 -0.179 RESID 81 (E): -1.556 -0.371 ----- 0.382 -0.496 -0.339 RESID 82 (I): -2.055 0.153 ----- 1.051 1.167 -0.434 RESID 83 (V): -0.155 0.099 ----- -0.713 -0.976 0.158 RESID 84 (P): ----- 0.107 ----- -0.505 -0.564 ----- RESID 85 (D): -0.700 -0.024 ----- -2.403 -1.263 -0.450 RESID 86 (G): 2.161 ----- ----- -0.606 ----- -0.265 RESID 87 (E): -0.093 -0.069 ----- -1.465 -0.522 0.208 RESID 88 (G): 1.659 ----- ----- 0.020 ----- 0.296 RESID 89 (N): 2.132 0.180 ----- -0.993 0.834 0.664 RESID 90 (W): 2.310 0.054 ----- -0.289 0.432 0.366 RESID 91 (L): 1.571 0.041 ----- -0.301 -1.985 0.508 RESID 92 (E): -2.650 0.399 ----- -1.993 0.906 -0.165 RESID 93 (R): 2.557 0.280 ----- -0.309 1.494 0.687 RESID 94 (P): ----- 0.423 ----- -0.678 1.350 ----- RESID 95 (R): -4.371 0.036 ----- -0.197 -0.750 0.326 RESID 96 (S): -2.616 0.557 ----- -0.458 1.889 0.036 RESID 97 (L): -1.920 0.183 ----- 1.271 1.939 0.014 RESID 98 (T): -0.439 0.257 ----- -0.330 0.328 0.250 RESID 99 (L): 4.615 0.034 ----- -0.450 0.179 -0.602 RESID 100 (K): 0.548 0.281 ----- -1.454 0.757 0.797 RESID 101 (E): -1.405 -0.487 ----- 0.600 -1.517 -0.240 RESID 102 (R): -1.298 0.063 ----- -1.068 0.060 -0.166 RESID 103 (S): 0.591 -0.273 ----- 0.662 -1.023 0.057 RESID 104 (L): 1.150 -0.416 ----- 0.358 -0.545 -0.037 RESID 105 (E): -2.389 -0.182 ----- 2.870 -1.342 -0.411 RESID 106 (H): 0.309 ----- ----- 0.674 3.080 -0.172 RESID 107 (H): ----- -0.182 ----- 0.462 -0.872 ----- RESID 108 (H): 5.825 ----- ----- 0.465 -0.226 -0.520 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 99 Average Difference: -0.662 +/- 3.097 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 117 Average Difference: -0.006 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 107 Average Difference: 0.050 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 93 Average Difference: 0.134 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 100 Average Difference: -0.112 +/- 0.510 ppm