For BMRB entry 18107: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 3.962 0.260 RESID 19 (T): CA 63.013 63.013 65.212 -2.199 RESID 19 (T): CB 69.504 69.504 69.081 0.423 RESID 20 (A): N 125.065 125.065 124.057 1.008 RESID 20 (A): HA 4.150 4.150 3.744 0.406 RESID 20 (A): CA 54.956 54.956 54.614 0.343 RESID 20 (A): CB 18.997 18.997 17.953 1.044 RESID 20 (A): H 8.404 8.404 8.272 0.132 RESID 21 (T): N 109.840 109.840 111.305 -1.465 RESID 21 (T): HA 4.235 4.235 3.936 0.299 RESID 21 (T): CA 64.668 64.668 64.738 -0.070 RESID 21 (T): CB 68.923 68.923 68.096 0.827 RESID 21 (T): H 7.910 7.910 7.863 0.047 RESID 22 (Q): N 122.037 122.037 119.444 2.593 RESID 22 (Q): HA 4.051 4.051 3.904 0.147 RESID 22 (Q): CA 58.164 58.164 58.623 -0.459 RESID 22 (Q): CB 28.557 28.557 28.693 -0.136 RESID 22 (Q): H 7.953 7.953 7.645 0.308 RESID 23 (R): N 118.944 118.944 119.003 -0.059 RESID 23 (R): HA 4.106 4.106 4.152 -0.046 RESID 23 (R): CA 58.092 58.092 58.439 -0.347 RESID 23 (R): CB 30.147 30.147 30.422 -0.275 RESID 23 (R): H 7.922 7.922 7.498 0.424 RESID 24 (F): N 116.543 116.543 115.244 1.299 RESID 24 (F): H 8.276 8.276 7.364 0.912 RESID 25 (H): HA 4.495 4.495 4.694 -0.199 RESID 25 (H): CA 60.020 60.020 58.722 1.298 RESID 25 (H): CB 30.052 30.052 31.013 -0.961 RESID 26 (E): N 118.298 118.298 120.321 -2.023 RESID 26 (E): HA 3.990 3.990 4.100 -0.110 RESID 26 (E): CA 59.378 59.378 59.764 -0.386 RESID 26 (E): CB 29.312 29.312 29.116 0.196 RESID 26 (E): H 8.148 8.148 8.539 -0.391 RESID 27 (I): N 121.761 121.761 117.546 4.215 RESID 27 (I): HA 3.964 3.964 3.582 0.382 RESID 27 (I): CA 63.463 63.463 65.588 -2.125 RESID 27 (I): CB 37.250 37.250 37.736 -0.486 RESID 27 (I): H 8.165 8.165 8.175 -0.010 RESID 28 (E): N 122.042 122.042 120.326 1.716 RESID 28 (E): HA 3.837 3.837 3.989 -0.152 RESID 28 (E): CA 60.628 60.628 59.680 0.948 RESID 28 (E): CB 30.006 30.006 28.980 1.026 RESID 28 (E): H 8.541 8.541 8.257 0.284 RESID 29 (K): N 117.967 117.967 119.419 -1.452 RESID 29 (K): HA 3.942 3.942 4.055 -0.113 RESID 29 (K): CA 59.741 59.741 59.472 0.269 RESID 29 (K): CB 32.452 32.452 32.258 0.195 RESID 29 (K): H 7.517 7.517 7.798 -0.281 RESID 30 (F): N 122.144 122.144 120.008 2.136 RESID 30 (F): HA 4.429 4.429 4.296 0.133 RESID 30 (F): CA 60.787 60.787 61.182 -0.395 RESID 30 (F): CB 39.211 39.211 38.618 0.593 RESID 30 (F): H 8.066 8.066 8.031 0.035 RESID 31 (L): N 119.404 119.404 119.004 0.400 RESID 31 (L): HA 3.734 3.734 3.955 -0.221 RESID 31 (L): CA 57.764 57.764 58.003 -0.239 RESID 31 (L): CB 41.436 41.436 41.362 0.074 RESID 31 (L): H 8.739 8.739 8.154 0.585 RESID 32 (L): N 121.073 121.073 117.795 3.278 RESID 32 (L): HA 3.960 3.960 4.128 -0.168 RESID 32 (L): CA 58.332 58.332 58.217 0.116 RESID 32 (L): CB 41.962 41.962 41.387 0.575 RESID 32 (L): H 7.736 7.736 7.682 0.054 RESID 33 (H): N 118.629 118.629 118.909 -0.280 RESID 33 (H): HA 4.346 4.346 4.357 -0.011 RESID 33 (H): CA 59.645 59.645 60.393 -0.748 RESID 33 (H): CB 30.301 30.301 30.768 -0.467 RESID 33 (H): H 7.681 7.681 8.248 -0.567 RESID 34 (I): N 118.602 118.602 119.938 -1.336 RESID 34 (I): HA 3.805 3.805 3.744 0.061 RESID 34 (I): CA 63.507 63.507 64.731 -1.224 RESID 34 (I): CB 37.445 37.445 38.247 -0.802 RESID 34 (I): H 8.502 8.502 8.861 -0.359 RESID 35 (T): N 117.776 117.776 116.164 1.612 RESID 35 (T): HA 4.116 4.116 3.941 0.175 RESID 35 (T): CA 68.694 68.694 66.666 2.028 RESID 35 (T): CB 68.694 68.694 68.106 0.588 RESID 35 (T): H 7.726 7.726 7.831 -0.105 RESID 36 (H): N 118.130 118.130 120.401 -2.271 RESID 36 (H): HA 4.401 4.401 4.232 0.169 RESID 36 (H): CA 58.786 58.786 59.944 -1.158 RESID 36 (H): CB 29.070 29.070 29.659 -0.589 RESID 36 (H): H 7.177 7.177 7.783 -0.606 RESID 37 (E): N 119.301 119.301 118.311 0.990 RESID 37 (E): HA 4.050 4.050 4.085 -0.034 RESID 37 (E): CA 59.557 59.557 59.333 0.224 RESID 37 (E): CB 30.056 30.056 29.357 0.699 RESID 37 (E): H 7.335 7.335 7.777 -0.442 RESID 38 (V): N 122.744 122.744 120.221 2.523 RESID 38 (V): HA 3.422 3.422 3.633 -0.211 RESID 38 (V): CA 67.049 67.049 66.476 0.573 RESID 38 (V): CB 31.373 31.373 31.406 -0.033 RESID 38 (V): H 8.385 8.385 7.697 0.688 RESID 39 (D): N 120.471 120.471 119.907 0.564 RESID 39 (D): HA 4.147 4.147 4.391 -0.244 RESID 39 (D): CA 57.726 57.726 57.433 0.293 RESID 39 (D): CB 40.387 40.387 40.449 -0.062 RESID 39 (D): H 8.054 8.054 7.780 0.274 RESID 40 (D): N 118.541 118.541 120.039 -1.498 RESID 40 (D): HA 4.420 4.420 4.409 0.011 RESID 40 (D): CA 57.487 57.487 57.477 0.010 RESID 40 (D): CB 41.174 41.174 41.287 -0.113 RESID 40 (D): H 7.587 7.587 7.765 -0.178 RESID 41 (L): N 123.241 123.241 116.835 6.406 RESID 41 (L): HA 4.168 4.168 4.166 0.002 RESID 41 (L): CA 57.707 57.707 58.246 -0.539 RESID 41 (L): CB 41.909 41.909 40.949 0.960 RESID 41 (L): H 8.032 8.032 8.303 -0.271 RESID 42 (E): N 117.508 117.508 119.947 -2.439 RESID 42 (E): HA 3.920 3.920 4.005 -0.085 RESID 42 (E): CA 59.082 59.082 59.379 -0.297 RESID 42 (E): CB 29.863 29.863 29.728 0.135 RESID 42 (E): H 8.010 8.010 8.451 -0.442 RESID 43 (K): N 117.032 117.032 115.219 1.813 RESID 43 (K): HA 4.243 4.243 4.347 -0.104 RESID 43 (K): CA 58.251 58.251 57.716 0.535 RESID 43 (K): CB 33.507 33.507 32.379 1.128 RESID 43 (K): H 7.596 7.596 7.684 -0.088 RESID 44 (T): N 110.288 110.288 112.569 -2.281 RESID 44 (T): HA 4.271 4.271 4.418 -0.147 RESID 44 (T): CA 62.820 62.820 63.420 -0.600 RESID 44 (T): CB 70.733 70.733 70.133 0.600 RESID 44 (T): H 8.227 8.227 7.260 0.967 RESID 45 (G): N 112.257 112.257 108.223 4.034 RESID 45 (G): CA 46.661 46.661 46.090 0.571 RESID 45 (G): H 8.727 8.727 8.230 0.497 RESID 46 (N): N 118.416 118.416 117.531 0.885 RESID 46 (N): HA 4.469 4.469 4.330 0.139 RESID 46 (N): CA 54.297 54.297 53.565 0.732 RESID 46 (N): CB 39.110 39.110 36.676 2.433 RESID 46 (N): H 7.716 7.716 8.012 -0.296 RESID 47 (K): N 126.481 126.481 118.159 8.322 RESID 47 (K): HA 3.988 3.988 4.082 -0.094 RESID 47 (K): CA 59.191 59.191 58.517 0.674 RESID 47 (K): CB 32.513 32.513 32.461 0.052 RESID 47 (K): H 8.770 8.770 8.281 0.489 RESID 48 (D): N 121.710 121.710 114.382 7.328 RESID 48 (D): HA 4.467 4.467 4.782 -0.315 RESID 48 (D): CA 57.635 57.635 54.327 3.308 RESID 48 (D): CB 40.444 40.444 41.084 -0.640 RESID 48 (D): H 8.229 8.229 8.000 0.229 RESID 49 (E): N 121.695 121.695 121.432 0.263 RESID 49 (E): HA 4.357 4.357 4.191 0.166 RESID 49 (E): H 8.048 8.048 8.555 -0.507 RESID 50 (K): N 120.099 120.099 119.553 0.546 RESID 50 (K): HA 3.651 3.651 3.953 -0.302 RESID 50 (K): CA 60.837 60.837 60.788 0.049 RESID 50 (K): CB 32.967 32.967 31.838 1.129 RESID 50 (K): H 7.975 7.975 8.502 -0.527 RESID 51 (A): N 118.238 118.238 120.691 -2.453 RESID 51 (A): HA 3.989 3.989 4.024 -0.035 RESID 51 (A): CA 55.393 55.393 55.131 0.262 RESID 51 (A): CB 18.212 18.212 18.286 -0.074 RESID 51 (A): H 7.614 7.614 8.333 -0.719 RESID 52 (R): N 120.311 120.311 118.785 1.526 RESID 52 (R): HA 5.891 5.891 4.065 1.826 RESID 52 (R): CA 60.050 60.050 59.539 0.511 RESID 52 (R): CB 30.411 30.411 30.547 -0.136 RESID 52 (R): H 7.883 7.883 7.640 0.243 RESID 53 (L): N 119.541 119.541 119.537 0.004 RESID 53 (L): HA 3.946 3.946 4.176 -0.230 RESID 53 (L): CA 58.489 58.489 58.267 0.221 RESID 53 (L): CB 42.442 42.442 41.258 1.184 RESID 53 (L): H 8.553 8.553 8.619 -0.066 RESID 54 (L): N 117.789 117.789 120.544 -2.755 RESID 54 (L): HA 4.065 4.065 3.876 0.189 RESID 54 (L): CA 58.642 58.642 58.229 0.413 RESID 54 (L): CB 41.319 41.319 41.360 -0.041 RESID 54 (L): H 8.341 8.341 8.424 -0.083 RESID 55 (R): N 121.176 121.176 118.964 2.212 RESID 55 (R): HA 4.068 4.068 4.061 0.007 RESID 55 (R): CA 60.325 60.325 59.267 1.058 RESID 55 (R): CB 30.070 30.070 29.985 0.085 RESID 55 (R): H 7.864 7.864 7.834 0.030 RESID 56 (E): N 119.256 119.256 120.477 -1.221 RESID 56 (E): HA 4.060 4.060 4.131 -0.071 RESID 56 (E): CA 59.894 59.894 59.424 0.470 RESID 56 (E): CB 29.901 29.901 29.335 0.566 RESID 56 (E): H 8.390 8.390 7.740 0.650 RESID 57 (L): N 120.312 120.312 117.986 2.326 RESID 57 (L): HA 4.128 4.128 4.231 -0.103 RESID 57 (L): CA 58.621 58.621 58.433 0.188 RESID 57 (L): CB 42.229 42.229 41.378 0.851 RESID 57 (L): H 8.802 8.802 8.236 0.566 RESID 58 (T): N 117.791 117.791 117.521 0.270 RESID 58 (T): HA 4.341 4.341 4.118 0.223 RESID 58 (T): CA 67.542 67.542 66.898 0.644 RESID 58 (T): CB 69.157 69.157 68.794 0.363 RESID 58 (T): H 8.182 8.182 7.843 0.339 RESID 59 (V): N 123.554 123.554 121.350 2.204 RESID 59 (V): HA 3.723 3.723 3.496 0.227 RESID 59 (V): CA 66.855 66.855 66.772 0.083 RESID 59 (V): H 7.978 7.978 8.242 -0.264 RESID 60 (S): N 116.859 116.859 114.970 1.889 RESID 60 (S): HA 4.155 4.155 1.832 2.323 RESID 60 (S): CA 63.412 63.412 61.060 2.352 RESID 60 (S): H 7.715 7.715 7.603 0.112 RESID 61 (E): N 124.072 124.072 120.912 3.160 RESID 61 (E): HA 3.626 3.626 3.842 -0.216 RESID 61 (E): CA 60.502 60.502 58.961 1.541 RESID 61 (E): CB 29.794 29.794 29.561 0.233 RESID 61 (E): H 8.517 8.517 8.107 0.410 RESID 62 (A): N 120.467 120.467 122.011 -1.544 RESID 62 (A): HA 4.149 4.149 4.077 0.072 RESID 62 (A): CA 55.226 55.226 55.019 0.207 RESID 62 (A): CB 17.845 17.845 18.190 -0.345 RESID 62 (A): H 7.853 7.853 7.559 0.294 RESID 63 (F): N 119.936 119.936 116.119 3.817 RESID 63 (F): HA 4.265 4.265 4.260 0.005 RESID 63 (F): CA 61.536 61.536 58.455 3.081 RESID 63 (F): CB 39.192 39.192 37.470 1.722 RESID 63 (F): H 7.946 7.946 6.962 0.984 RESID 64 (I): N 122.630 122.630 120.878 1.752 RESID 64 (I): HA 3.620 3.620 3.570 0.050 RESID 64 (I): CA 66.358 66.358 63.792 2.566 RESID 64 (I): CB 38.381 38.381 37.073 1.308 RESID 64 (I): H 8.595 8.595 7.898 0.697 RESID 65 (E): N 120.257 120.257 119.727 0.530 RESID 65 (E): HA 4.589 4.589 4.000 0.589 RESID 65 (E): CA 59.356 59.356 59.357 -0.001 RESID 65 (E): CB 29.601 29.601 28.788 0.813 RESID 65 (E): H 9.078 9.078 8.159 0.919 RESID 66 (G): N 108.368 108.368 107.705 0.663 RESID 66 (G): CA 47.153 47.153 46.673 0.480 RESID 66 (G): H 8.379 8.379 8.216 0.163 RESID 67 (S): N 119.358 119.358 118.614 0.744 RESID 67 (S): HA 3.988 3.988 4.183 -0.195 RESID 67 (S): CA 62.501 62.501 61.757 0.744 RESID 67 (S): CB 63.441 63.441 63.222 0.219 RESID 67 (S): H 7.694 7.694 8.006 -0.312 RESID 68 (R): N 121.212 121.212 119.739 1.473 RESID 68 (R): HA 3.908 3.908 3.202 0.706 RESID 68 (R): CA 61.041 61.041 58.662 2.379 RESID 68 (R): CB 30.757 30.757 29.275 1.482 RESID 68 (R): H 8.684 8.684 7.990 0.694 RESID 69 (G): N 124.556 124.556 106.960 17.596 RESID 69 (G): CA 47.263 47.263 46.466 0.797 RESID 69 (G): H 8.068 8.068 8.013 0.055 RESID 70 (Y): N 123.123 123.123 123.553 -0.430 RESID 70 (Y): HA 4.069 4.069 4.156 -0.087 RESID 70 (Y): CA 60.820 60.820 61.033 -0.213 RESID 70 (Y): CB 37.747 37.747 38.553 -0.806 RESID 70 (Y): H 7.337 7.337 7.434 -0.097 RESID 71 (F): N 117.809 117.809 117.444 0.365 RESID 71 (F): HA 3.667 3.667 4.243 -0.576 RESID 71 (F): CA 60.489 60.489 58.530 1.959 RESID 71 (F): CB 38.749 38.749 37.097 1.652 RESID 71 (F): H 7.965 7.965 7.365 0.600 RESID 72 (Q): N 115.519 115.519 118.265 -2.746 RESID 72 (Q): HA 3.858 3.858 3.887 -0.029 RESID 72 (Q): CA 59.608 59.608 59.119 0.489 RESID 72 (Q): CB 28.996 28.996 28.498 0.498 RESID 72 (Q): H 8.522 8.522 7.675 0.847 RESID 73 (R): N 118.947 118.947 118.123 0.824 RESID 73 (R): HA 3.872 3.872 4.052 -0.180 RESID 73 (R): CA 59.921 59.921 58.123 1.798 RESID 73 (R): CB 30.086 30.086 29.262 0.824 RESID 73 (R): H 7.677 7.677 7.325 0.352 RESID 74 (E): N 121.204 121.204 121.331 -0.127 RESID 74 (E): HA 3.682 3.682 3.976 -0.294 RESID 74 (E): CA 58.934 58.934 59.198 -0.264 RESID 74 (E): CB 29.693 29.693 29.135 0.558 RESID 74 (E): H 7.897 7.897 8.187 -0.290 RESID 75 (L): N 115.348 115.348 119.266 -3.918 RESID 75 (L): HA 4.060 4.060 4.085 -0.025 RESID 75 (L): CA 56.894 56.894 57.574 -0.680 RESID 75 (L): CB 42.330 42.330 41.653 0.677 RESID 75 (L): H 7.746 7.746 7.610 0.136 RESID 76 (K): N 117.429 117.429 119.056 -1.627 RESID 76 (K): HA 4.200 4.200 4.109 0.091 RESID 76 (K): CA 56.608 56.608 58.135 -1.527 RESID 76 (K): CB 32.883 32.883 31.864 1.019 RESID 76 (K): H 7.233 7.233 8.134 -0.901 RESID 77 (R): N 120.555 120.555 119.584 0.971 RESID 77 (R): HA 4.126 4.126 4.127 -0.001 RESID 77 (R): CA 57.699 57.699 58.440 -0.741 RESID 77 (R): CB 31.798 31.798 30.369 1.429 RESID 77 (R): H 7.701 7.701 8.442 -0.741 RESID 78 (T): N 111.768 111.768 108.984 2.784 RESID 78 (T): HA 4.414 4.414 3.953 0.461 RESID 78 (T): CA 62.557 62.557 65.145 -2.588 RESID 78 (T): CB 69.221 69.221 67.310 1.911 RESID 78 (T): H 8.638 8.638 7.884 0.754 RESID 79 (D): N 120.616 120.616 122.381 -1.765 RESID 79 (D): HA 4.632 4.632 4.771 -0.139 RESID 79 (D): CA 52.962 52.962 54.889 -1.927 RESID 79 (D): CB 40.246 40.246 41.620 -1.374 RESID 79 (D): H 8.465 8.465 8.289 0.176 RESID 80 (L): N 120.063 120.063 119.388 0.675 RESID 80 (L): HA 4.245 4.245 4.204 0.041 RESID 80 (L): CA 55.212 55.212 55.479 -0.267 RESID 80 (L): CB 43.795 43.795 42.445 1.350 RESID 80 (L): H 7.157 7.157 8.216 -1.059 RESID 81 (D): N 125.396 125.396 121.248 4.148 RESID 81 (D): HA 4.569 4.569 4.918 -0.349 RESID 81 (D): CA 53.977 53.977 53.279 0.698 RESID 81 (D): CB 42.800 42.800 42.898 -0.098 RESID 81 (D): H 8.926 8.926 8.092 0.834 RESID 82 (L): N 122.508 122.508 122.078 0.430 RESID 82 (L): HA 3.838 3.838 4.113 -0.275 RESID 82 (L): CA 58.821 58.821 58.047 0.774 RESID 82 (L): CB 42.195 42.195 41.898 0.297 RESID 82 (L): H 8.281 8.281 8.611 -0.330 RESID 83 (L): N 119.413 119.413 118.902 0.511 RESID 83 (L): HA 4.072 4.072 3.929 0.143 RESID 83 (L): CA 58.028 58.028 58.148 -0.120 RESID 83 (L): CB 41.351 41.351 40.847 0.504 RESID 83 (L): H 8.149 8.149 7.892 0.257 RESID 84 (E): N 119.941 119.941 118.498 1.443 RESID 84 (E): HA 3.846 3.846 3.592 0.254 RESID 84 (E): CA 58.523 58.523 59.657 -1.134 RESID 84 (E): CB 30.212 30.212 29.284 0.928 RESID 84 (E): H 7.725 7.725 7.573 0.152 RESID 85 (K): N 119.400 119.400 119.391 0.009 RESID 85 (K): HA 3.801 3.801 3.938 -0.137 RESID 85 (K): CA 60.820 60.820 59.203 1.617 RESID 85 (K): CB 32.915 32.915 32.416 0.499 RESID 85 (K): H 8.117 8.117 7.771 0.346 RESID 86 (F): N 117.969 117.969 119.876 -1.907 RESID 86 (F): HA 4.289 4.289 4.105 0.184 RESID 86 (F): CA 60.869 60.869 61.629 -0.760 RESID 86 (F): CB 38.755 38.755 39.100 -0.345 RESID 86 (F): H 7.975 7.975 8.406 -0.431 RESID 87 (N): N 118.904 118.904 118.353 0.551 RESID 87 (N): HA 4.361 4.361 4.301 0.060 RESID 87 (N): CA 56.268 56.268 56.627 -0.359 RESID 87 (N): CB 38.098 38.098 38.632 -0.534 RESID 87 (N): H 8.259 8.259 7.700 0.559 RESID 88 (F): N 121.068 121.068 118.343 2.725 RESID 88 (F): HA 4.266 4.266 4.031 0.235 RESID 88 (F): CA 59.787 59.787 58.707 1.080 RESID 88 (F): CB 38.030 38.030 37.750 0.280 RESID 88 (F): H 8.618 8.618 7.427 1.191 RESID 89 (E): N 120.500 120.500 120.464 0.036 RESID 89 (E): HA 3.853 3.853 4.044 -0.191 RESID 89 (E): CA 60.497 60.497 59.305 1.192 RESID 89 (E): CB 29.511 29.511 29.331 0.180 RESID 89 (E): H 8.709 8.709 8.627 0.082 RESID 90 (A): N 123.117 123.117 121.781 1.336 RESID 90 (A): HA 4.038 4.038 4.098 -0.060 RESID 90 (A): CA 55.001 55.001 54.791 0.210 RESID 90 (A): CB 17.948 17.948 18.224 -0.277 RESID 90 (A): H 8.158 8.158 8.047 0.111 RESID 91 (A): N 122.919 122.919 121.181 1.738 RESID 91 (A): HA 3.951 3.951 4.095 -0.144 RESID 91 (A): CA 55.279 55.279 54.481 0.798 RESID 91 (A): CB 17.666 17.666 18.059 -0.393 RESID 91 (A): H 7.841 7.841 8.175 -0.334 RESID 92 (L): N 119.956 119.956 119.806 0.150 RESID 92 (L): HA 4.047 4.047 4.180 -0.133 RESID 92 (L): CA 58.459 58.459 58.307 0.152 RESID 92 (L): CB 42.159 42.159 41.933 0.226 RESID 92 (L): H 8.091 8.091 8.707 -0.616 RESID 93 (A): N 120.763 120.763 120.866 -0.103 RESID 93 (A): HA 4.130 4.130 4.135 -0.005 RESID 93 (A): CA 55.404 55.404 55.276 0.128 RESID 93 (A): CB 17.870 17.870 18.167 -0.297 RESID 93 (A): H 7.774 7.774 7.933 -0.159 RESID 94 (T): N 117.510 117.510 115.974 1.536 RESID 94 (T): HA 4.234 4.234 4.080 0.154 RESID 94 (T): CA 67.364 67.364 67.264 0.100 RESID 94 (T): CB 68.779 68.779 69.000 -0.221 RESID 94 (T): H 8.188 8.188 7.817 0.371 RESID 95 (G): N 110.009 110.009 109.615 0.394 RESID 95 (G): CA 48.150 48.150 46.815 1.335 RESID 95 (G): H 8.547 8.547 8.988 -0.441 RESID 96 (D): N 121.634 121.634 122.671 -1.037 RESID 96 (D): HA 4.268 4.268 4.445 -0.177 RESID 96 (D): CA 57.936 57.936 56.800 1.136 RESID 96 (D): CB 40.640 40.640 40.712 -0.072 RESID 96 (D): H 8.548 8.548 8.413 0.135 RESID 97 (L): N 122.599 122.599 119.482 3.117 RESID 97 (L): HA 4.008 4.008 4.066 -0.058 RESID 97 (L): CA 58.442 58.442 57.641 0.801 RESID 97 (L): CB 41.929 41.929 42.246 -0.317 RESID 97 (L): H 7.618 7.618 7.706 -0.088 RESID 98 (L): N 119.913 119.913 117.737 2.176 RESID 98 (L): HA 4.031 4.031 4.238 -0.207 RESID 98 (L): CA 57.808 57.808 57.897 -0.089 RESID 98 (L): CB 42.361 42.361 41.368 0.993 RESID 98 (L): H 8.224 8.224 7.764 0.460 RESID 99 (L): N 118.616 118.616 120.915 -2.299 RESID 99 (L): HA 3.975 3.975 3.862 0.113 RESID 99 (L): CA 58.069 58.069 57.902 0.167 RESID 99 (L): CB 42.165 42.165 41.633 0.532 RESID 99 (L): H 8.359 8.359 8.624 -0.265 RESID 100 (K): N 118.988 118.988 119.383 -0.395 RESID 100 (K): HA 3.884 3.884 3.964 -0.080 RESID 100 (K): CA 60.267 60.267 59.771 0.496 RESID 100 (K): CB 32.171 32.171 32.061 0.110 RESID 100 (K): H 7.566 7.566 7.819 -0.253 RESID 101 (D): N 121.591 121.591 120.911 0.680 RESID 101 (D): HA 4.397 4.397 4.451 -0.054 RESID 101 (D): CA 57.696 57.696 57.524 0.172 RESID 101 (D): CB 40.405 40.405 41.024 -0.619 RESID 101 (D): H 7.743 7.743 7.756 -0.013 RESID 102 (L): N 123.215 123.215 120.744 2.471 RESID 102 (L): HA 3.850 3.850 3.902 -0.052 RESID 102 (L): CA 59.841 59.841 58.462 1.379 RESID 102 (L): CB 42.572 42.572 41.855 0.717 RESID 102 (L): H 8.760 8.760 8.380 0.381 RESID 103 (K): N 119.648 119.648 119.263 0.385 RESID 103 (K): HA 4.068 4.068 3.994 0.074 RESID 103 (K): CA 58.792 58.792 59.122 -0.330 RESID 103 (K): CB 31.132 31.132 32.215 -1.083 RESID 103 (K): H 8.883 8.883 7.820 1.063 RESID 104 (A): N 122.844 122.844 121.635 1.209 RESID 104 (A): HA 4.160 4.160 4.145 0.015 RESID 104 (A): CA 55.300 55.300 54.808 0.492 RESID 104 (A): CB 18.020 18.020 18.197 -0.177 RESID 104 (A): H 7.721 7.721 7.634 0.087 RESID 105 (L): N 120.380 120.380 118.625 1.755 RESID 105 (L): HA 3.992 3.992 4.049 -0.057 RESID 105 (L): CA 58.186 58.186 58.076 0.110 RESID 105 (L): CB 42.804 42.804 41.220 1.584 RESID 105 (L): H 7.762 7.762 8.139 -0.377 RESID 106 (Q): N 118.781 118.781 119.585 -0.804 RESID 106 (Q): HA 3.585 3.585 3.902 -0.317 RESID 106 (Q): CA 59.977 59.977 59.622 0.355 RESID 106 (Q): CB 29.627 29.627 28.520 1.107 RESID 106 (Q): H 8.658 8.658 8.084 0.574 RESID 107 (K): N 118.977 118.977 119.833 -0.856 RESID 107 (K): HA 3.948 3.948 4.039 -0.091 RESID 107 (K): CA 59.495 59.495 59.434 0.061 RESID 107 (K): CB 32.423 32.423 32.101 0.322 RESID 107 (K): H 7.786 7.786 7.693 0.093 RESID 108 (R): N 117.470 117.470 120.204 -2.734 RESID 108 (R): HA 4.003 4.003 4.052 -0.049 RESID 108 (R): CA 59.582 59.582 59.442 0.140 RESID 108 (R): CB 31.628 31.628 30.307 1.321 RESID 108 (R): H 7.469 7.469 7.666 -0.197 RESID 109 (V): N 117.865 117.865 119.325 -1.460 RESID 109 (V): HA 3.482 3.482 3.682 -0.200 RESID 109 (V): CA 66.611 66.611 66.021 0.590 RESID 109 (V): CB 32.211 32.211 31.775 0.436 RESID 109 (V): H 8.084 8.084 8.538 -0.454 RESID 110 (Q): N 119.617 119.617 118.313 1.304 RESID 110 (Q): HA 3.876 3.876 4.078 -0.202 RESID 110 (Q): CA 59.234 59.234 58.417 0.817 RESID 110 (Q): CB 29.024 29.024 28.286 0.738 RESID 110 (Q): H 8.512 8.512 8.404 0.108 RESID 111 (D): N 117.490 117.490 119.744 -2.254 RESID 111 (D): HA 4.491 4.491 4.539 -0.048 RESID 111 (D): CA 55.281 55.281 56.309 -1.028 RESID 111 (D): CB 40.835 40.835 40.951 -0.116 RESID 111 (D): H 8.194 8.194 8.296 -0.102 RESID 112 (S): N 116.625 116.625 114.288 2.337 RESID 112 (S): HA 4.288 4.288 4.156 0.132 RESID 112 (S): CA 59.770 59.770 60.819 -1.049 RESID 112 (S): CB 63.990 63.990 63.469 0.521 RESID 112 (S): H 7.479 7.479 7.746 -0.267 N HA C CA CB H RESID 20 (A): 1.008 0.406 ----- 0.343 1.044 0.132 RESID 21 (T): -1.465 0.299 ----- -0.070 0.827 0.047 RESID 22 (Q): 2.593 0.147 ----- -0.459 -0.136 0.308 RESID 23 (R): -0.059 -0.046 ----- -0.347 -0.275 0.424 RESID 24 (F): 1.299 ----- ----- ----- ----- 0.912 RESID 25 (H): ----- -0.199 ----- 1.298 -0.961 ----- RESID 26 (E): -2.023 -0.110 ----- -0.386 0.196 -0.391 RESID 27 (I): 4.215 0.382 ----- -2.125 -0.486 -0.010 RESID 28 (E): 1.716 -0.152 ----- 0.948 1.026 0.284 RESID 29 (K): -1.452 -0.113 ----- 0.269 0.195 -0.281 RESID 30 (F): 2.136 0.133 ----- -0.395 0.593 0.035 RESID 31 (L): 0.400 -0.221 ----- -0.239 0.074 0.585 RESID 32 (L): 3.278 -0.168 ----- 0.116 0.575 0.054 RESID 33 (H): -0.280 -0.011 ----- -0.748 -0.467 -0.567 RESID 34 (I): -1.336 0.061 ----- -1.224 -0.802 -0.359 RESID 35 (T): 1.612 0.175 ----- 2.028 0.588 -0.105 RESID 36 (H): -2.271 0.169 ----- -1.158 -0.589 -0.606 RESID 37 (E): 0.990 -0.034 ----- 0.224 0.699 -0.442 RESID 38 (V): 2.523 -0.211 ----- 0.573 -0.033 0.688 RESID 39 (D): 0.564 -0.244 ----- 0.293 -0.062 0.274 RESID 40 (D): -1.498 0.011 ----- 0.010 -0.113 -0.178 RESID 41 (L): 6.406 0.002 ----- -0.539 0.960 -0.271 RESID 42 (E): -2.439 -0.085 ----- -0.297 0.135 -0.442 RESID 43 (K): 1.813 -0.104 ----- 0.535 1.128 -0.088 RESID 44 (T): -2.281 -0.147 ----- -0.600 0.600 0.967 RESID 45 (G): 4.034 ----- ----- 0.571 ----- 0.497 RESID 46 (N): 0.885 0.139 ----- 0.732 2.433 -0.296 RESID 47 (K): 8.322 -0.094 ----- 0.674 0.052 0.489 RESID 48 (D): 7.328 -0.315 ----- 3.308 -0.640 0.229 RESID 49 (E): 0.263 0.166 ----- ----- ----- -0.507 RESID 50 (K): 0.546 -0.302 ----- 0.049 1.129 -0.527 RESID 51 (A): -2.453 -0.035 ----- 0.262 -0.074 -0.719 RESID 52 (R): 1.526 1.826 ----- 0.511 -0.136 0.243 RESID 53 (L): 0.004 -0.230 ----- 0.221 1.184 -0.066 RESID 54 (L): -2.755 0.189 ----- 0.413 -0.041 -0.083 RESID 55 (R): 2.212 0.007 ----- 1.058 0.085 0.030 RESID 56 (E): -1.221 -0.071 ----- 0.470 0.566 0.650 RESID 57 (L): 2.326 -0.103 ----- 0.188 0.851 0.566 RESID 58 (T): 0.270 0.223 ----- 0.644 0.363 0.339 RESID 59 (V): 2.204 0.227 ----- 0.083 ----- -0.264 RESID 60 (S): 1.889 2.323 ----- 2.352 ----- 0.112 RESID 61 (E): 3.160 -0.216 ----- 1.541 0.233 0.410 RESID 62 (A): -1.544 0.072 ----- 0.207 -0.345 0.294 RESID 63 (F): 3.817 0.005 ----- 3.081 1.722 0.984 RESID 64 (I): 1.752 0.050 ----- 2.566 1.308 0.697 RESID 65 (E): 0.530 0.589 ----- -0.001 0.813 0.919 RESID 66 (G): 0.663 ----- ----- 0.480 ----- 0.163 RESID 67 (S): 0.744 -0.195 ----- 0.744 0.219 -0.312 RESID 68 (R): 1.473 0.706 ----- 2.379 1.482 0.694 RESID 69 (G): 17.596 ----- ----- 0.797 ----- 0.055 RESID 70 (Y): -0.430 -0.087 ----- -0.213 -0.806 -0.097 RESID 71 (F): 0.365 -0.576 ----- 1.959 1.652 0.600 RESID 72 (Q): -2.746 -0.029 ----- 0.489 0.498 0.847 RESID 73 (R): 0.824 -0.180 ----- 1.798 0.824 0.352 RESID 74 (E): -0.127 -0.294 ----- -0.264 0.558 -0.290 RESID 75 (L): -3.918 -0.025 ----- -0.680 0.677 0.136 RESID 76 (K): -1.627 0.091 ----- -1.527 1.019 -0.901 RESID 77 (R): 0.971 -0.001 ----- -0.741 1.429 -0.741 RESID 78 (T): 2.784 0.461 ----- -2.588 1.911 0.754 RESID 79 (D): -1.765 -0.139 ----- -1.927 -1.374 0.176 RESID 80 (L): 0.675 0.041 ----- -0.267 1.350 -1.059 RESID 81 (D): 4.148 -0.349 ----- 0.698 -0.098 0.834 RESID 82 (L): 0.430 -0.275 ----- 0.774 0.297 -0.330 RESID 83 (L): 0.511 0.143 ----- -0.120 0.504 0.257 RESID 84 (E): 1.443 0.254 ----- -1.134 0.928 0.152 RESID 85 (K): 0.009 -0.137 ----- 1.617 0.499 0.346 RESID 86 (F): -1.907 0.184 ----- -0.760 -0.345 -0.431 RESID 87 (N): 0.551 0.060 ----- -0.359 -0.534 0.559 RESID 88 (F): 2.725 0.235 ----- 1.080 0.280 1.191 RESID 89 (E): 0.036 -0.191 ----- 1.192 0.180 0.082 RESID 90 (A): 1.336 -0.060 ----- 0.210 -0.277 0.111 RESID 91 (A): 1.738 -0.144 ----- 0.798 -0.393 -0.334 RESID 92 (L): 0.150 -0.133 ----- 0.152 0.226 -0.616 RESID 93 (A): -0.103 -0.005 ----- 0.128 -0.297 -0.159 RESID 94 (T): 1.536 0.154 ----- 0.100 -0.221 0.371 RESID 95 (G): 0.394 ----- ----- 1.335 ----- -0.441 RESID 96 (D): -1.037 -0.177 ----- 1.136 -0.072 0.135 RESID 97 (L): 3.117 -0.058 ----- 0.801 -0.317 -0.088 RESID 98 (L): 2.176 -0.207 ----- -0.089 0.993 0.460 RESID 99 (L): -2.299 0.113 ----- 0.167 0.532 -0.265 RESID 100 (K): -0.395 -0.080 ----- 0.496 0.110 -0.253 RESID 101 (D): 0.680 -0.054 ----- 0.172 -0.619 -0.013 RESID 102 (L): 2.471 -0.052 ----- 1.379 0.717 0.381 RESID 103 (K): 0.385 0.074 ----- -0.330 -1.083 1.063 RESID 104 (A): 1.209 0.015 ----- 0.492 -0.177 0.087 RESID 105 (L): 1.755 -0.057 ----- 0.110 1.584 -0.377 RESID 106 (Q): -0.804 -0.317 ----- 0.355 1.107 0.574 RESID 107 (K): -0.856 -0.091 ----- 0.061 0.322 0.093 RESID 108 (R): -2.734 -0.049 ----- 0.140 1.321 -0.197 RESID 109 (V): -1.460 -0.200 ----- 0.590 0.436 -0.454 RESID 110 (Q): 1.304 -0.202 ----- 0.817 0.738 0.108 RESID 111 (D): -2.254 -0.048 ----- -1.028 -0.116 -0.102 RESID 112 (S): 2.337 0.132 ----- -1.049 0.521 -0.267 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 92 Average Difference: -0.876 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 97 Average Difference: -0.027 +/- 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: 1.081 ppm Count: 92 Average Difference: -0.273 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 86 Average Difference: -0.358 +/- 0.724 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 92 Average Difference: -0.085 +/- 0.474 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.100 0.122 RESID 19 (T): CA 63.013 63.013 64.943 -1.930 RESID 19 (T): CB 69.504 69.504 68.354 1.150 RESID 20 (A): N 125.065 125.065 124.425 0.640 RESID 20 (A): HA 4.150 4.150 3.951 0.199 RESID 20 (A): CA 54.956 54.956 55.104 -0.148 RESID 20 (A): CB 18.997 18.997 18.073 0.924 RESID 20 (A): H 8.404 8.404 8.401 0.003 RESID 21 (T): N 109.840 109.840 112.663 -2.823 RESID 21 (T): HA 4.235 4.235 4.002 0.233 RESID 21 (T): CA 64.668 64.668 65.290 -0.622 RESID 21 (T): CB 68.923 68.923 67.176 1.747 RESID 21 (T): H 7.910 7.910 8.301 -0.391 RESID 22 (Q): N 122.037 122.037 120.157 1.880 RESID 22 (Q): HA 4.051 4.051 4.097 -0.046 RESID 22 (Q): CA 58.164 58.164 58.424 -0.260 RESID 22 (Q): CB 28.557 28.557 28.743 -0.186 RESID 22 (Q): H 7.953 7.953 7.686 0.267 RESID 23 (R): N 118.944 118.944 119.358 -0.414 RESID 23 (R): HA 4.106 4.106 4.088 0.018 RESID 23 (R): CA 58.092 58.092 58.556 -0.465 RESID 23 (R): CB 30.147 30.147 30.280 -0.133 RESID 23 (R): H 7.922 7.922 7.389 0.533 RESID 24 (F): N 116.543 116.543 115.222 1.321 RESID 24 (F): H 8.276 8.276 7.681 0.595 RESID 25 (H): HA 4.495 4.495 4.629 -0.134 RESID 25 (H): CA 60.020 60.020 58.082 1.938 RESID 25 (H): CB 30.052 30.052 30.611 -0.559 RESID 26 (E): N 118.298 118.298 118.718 -0.420 RESID 26 (E): HA 3.990 3.990 4.045 -0.055 RESID 26 (E): CA 59.378 59.378 60.110 -0.732 RESID 26 (E): CB 29.312 29.312 29.287 0.025 RESID 26 (E): H 8.148 8.148 8.650 -0.502 RESID 27 (I): N 121.761 121.761 117.697 4.064 RESID 27 (I): HA 3.964 3.964 3.812 0.152 RESID 27 (I): CA 63.463 63.463 64.019 -0.556 RESID 27 (I): CB 37.250 37.250 36.740 0.510 RESID 27 (I): H 8.165 8.165 8.208 -0.043 RESID 28 (E): N 122.042 122.042 120.748 1.294 RESID 28 (E): HA 3.837 3.837 4.063 -0.226 RESID 28 (E): CA 60.628 60.628 60.230 0.398 RESID 28 (E): CB 30.006 30.006 29.548 0.458 RESID 28 (E): H 8.541 8.541 8.475 0.066 RESID 29 (K): N 117.967 117.967 118.715 -0.748 RESID 29 (K): HA 3.942 3.942 4.072 -0.130 RESID 29 (K): CA 59.741 59.741 59.279 0.462 RESID 29 (K): CB 32.452 32.452 31.894 0.558 RESID 29 (K): H 7.517 7.517 8.147 -0.630 RESID 30 (F): N 122.144 122.144 120.403 1.741 RESID 30 (F): HA 4.429 4.429 4.346 0.083 RESID 30 (F): CA 60.787 60.787 61.266 -0.479 RESID 30 (F): CB 39.211 39.211 38.766 0.445 RESID 30 (F): H 8.066 8.066 7.978 0.088 RESID 31 (L): N 119.404 119.404 119.754 -0.350 RESID 31 (L): HA 3.734 3.734 3.928 -0.194 RESID 31 (L): CA 57.764 57.764 59.006 -1.242 RESID 31 (L): CB 41.436 41.436 41.596 -0.160 RESID 31 (L): H 8.739 8.739 8.096 0.643 RESID 32 (L): N 121.073 121.073 118.075 2.998 RESID 32 (L): HA 3.960 3.960 4.010 -0.050 RESID 32 (L): CA 58.332 58.332 57.782 0.550 RESID 32 (L): CB 41.962 41.962 40.870 1.092 RESID 32 (L): H 7.736 7.736 7.591 0.145 RESID 33 (H): N 118.629 118.629 118.491 0.138 RESID 33 (H): HA 4.346 4.346 4.362 -0.016 RESID 33 (H): CA 59.645 59.645 58.484 1.161 RESID 33 (H): CB 30.301 30.301 29.879 0.422 RESID 33 (H): H 7.681 7.681 8.058 -0.377 RESID 34 (I): N 118.602 118.602 119.580 -0.978 RESID 34 (I): HA 3.805 3.805 3.555 0.250 RESID 34 (I): CA 63.507 63.507 65.058 -1.551 RESID 34 (I): CB 37.445 37.445 38.042 -0.597 RESID 34 (I): H 8.502 8.502 8.697 -0.195 RESID 35 (T): N 117.776 117.776 116.314 1.462 RESID 35 (T): HA 4.116 4.116 3.905 0.211 RESID 35 (T): CA 68.694 68.694 67.505 1.189 RESID 35 (T): CB 68.694 68.694 68.709 -0.015 RESID 35 (T): H 7.726 7.726 7.851 -0.125 RESID 36 (H): N 118.130 118.130 120.043 -1.913 RESID 36 (H): HA 4.401 4.401 4.342 0.059 RESID 36 (H): CA 58.786 58.786 58.658 0.128 RESID 36 (H): CB 29.070 29.070 29.476 -0.406 RESID 36 (H): H 7.177 7.177 8.000 -0.823 RESID 37 (E): N 119.301 119.301 119.381 -0.080 RESID 37 (E): HA 4.050 4.050 4.131 -0.081 RESID 37 (E): CA 59.557 59.557 59.264 0.293 RESID 37 (E): CB 30.056 30.056 29.456 0.600 RESID 37 (E): H 7.335 7.335 7.943 -0.608 RESID 38 (V): N 122.744 122.744 119.809 2.935 RESID 38 (V): HA 3.422 3.422 3.604 -0.182 RESID 38 (V): CA 67.049 67.049 66.347 0.702 RESID 38 (V): CB 31.373 31.373 31.449 -0.076 RESID 38 (V): H 8.385 8.385 7.824 0.561 RESID 39 (D): N 120.471 120.471 120.429 0.042 RESID 39 (D): HA 4.147 4.147 4.621 -0.474 RESID 39 (D): CA 57.726 57.726 56.973 0.753 RESID 39 (D): CB 40.387 40.387 40.428 -0.041 RESID 39 (D): H 8.054 8.054 7.824 0.230 RESID 40 (D): N 118.541 118.541 120.258 -1.717 RESID 40 (D): HA 4.420 4.420 4.366 0.054 RESID 40 (D): CA 57.487 57.487 57.455 0.032 RESID 40 (D): CB 41.174 41.174 40.996 0.178 RESID 40 (D): H 7.587 7.587 7.782 -0.195 RESID 41 (L): N 123.241 123.241 116.858 6.383 RESID 41 (L): HA 4.168 4.168 4.222 -0.054 RESID 41 (L): CA 57.707 57.707 57.952 -0.245 RESID 41 (L): CB 41.909 41.909 41.279 0.630 RESID 41 (L): H 8.032 8.032 8.295 -0.263 RESID 42 (E): N 117.508 117.508 119.693 -2.185 RESID 42 (E): HA 3.920 3.920 3.999 -0.079 RESID 42 (E): CA 59.082 59.082 59.357 -0.275 RESID 42 (E): CB 29.863 29.863 29.731 0.132 RESID 42 (E): H 8.010 8.010 8.353 -0.343 RESID 43 (K): N 117.032 117.032 115.580 1.452 RESID 43 (K): HA 4.243 4.243 4.323 -0.080 RESID 43 (K): CA 58.251 58.251 57.726 0.525 RESID 43 (K): CB 33.507 33.507 32.424 1.083 RESID 43 (K): H 7.596 7.596 7.720 -0.124 RESID 44 (T): N 110.288 110.288 111.945 -1.657 RESID 44 (T): HA 4.271 4.271 4.413 -0.142 RESID 44 (T): CA 62.820 62.820 63.254 -0.434 RESID 44 (T): CB 70.733 70.733 70.001 0.732 RESID 44 (T): H 8.227 8.227 7.294 0.933 RESID 45 (G): N 112.257 112.257 107.490 4.767 RESID 45 (G): CA 46.661 46.661 45.993 0.668 RESID 45 (G): H 8.727 8.727 8.278 0.449 RESID 46 (N): N 118.416 118.416 118.277 0.139 RESID 46 (N): HA 4.469 4.469 4.359 0.110 RESID 46 (N): CA 54.297 54.297 53.790 0.507 RESID 46 (N): CB 39.110 39.110 36.334 2.776 RESID 46 (N): H 7.716 7.716 8.230 -0.514 RESID 47 (K): N 126.481 126.481 116.323 10.158 RESID 47 (K): HA 3.988 3.988 4.135 -0.147 RESID 47 (K): CA 59.191 59.191 58.516 0.675 RESID 47 (K): CB 32.513 32.513 32.381 0.132 RESID 47 (K): H 8.770 8.770 8.202 0.568 RESID 48 (D): N 121.710 121.710 116.384 5.326 RESID 48 (D): HA 4.467 4.467 4.890 -0.423 RESID 48 (D): CA 57.635 57.635 54.117 3.518 RESID 48 (D): CB 40.444 40.444 41.370 -0.926 RESID 48 (D): H 8.229 8.229 8.084 0.145 RESID 49 (E): N 121.695 121.695 121.794 -0.099 RESID 49 (E): HA 4.357 4.357 4.160 0.197 RESID 49 (E): H 8.048 8.048 8.573 -0.525 RESID 50 (K): N 120.099 120.099 118.980 1.119 RESID 50 (K): HA 3.651 3.651 3.925 -0.274 RESID 50 (K): CA 60.837 60.837 60.756 0.081 RESID 50 (K): CB 32.967 32.967 31.961 1.006 RESID 50 (K): H 7.975 7.975 8.511 -0.536 RESID 51 (A): N 118.238 118.238 119.727 -1.489 RESID 51 (A): HA 3.989 3.989 4.019 -0.030 RESID 51 (A): CA 55.393 55.393 54.972 0.421 RESID 51 (A): CB 18.212 18.212 18.401 -0.189 RESID 51 (A): H 7.614 7.614 8.375 -0.761 RESID 52 (R): N 120.311 120.311 119.954 0.357 RESID 52 (R): HA 5.891 5.891 4.118 1.773 RESID 52 (R): CA 60.050 60.050 59.238 0.812 RESID 52 (R): CB 30.411 30.411 30.398 0.013 RESID 52 (R): H 7.883 7.883 7.750 0.133 RESID 53 (L): N 119.541 119.541 119.217 0.324 RESID 53 (L): HA 3.946 3.946 4.147 -0.201 RESID 53 (L): CA 58.489 58.489 58.310 0.179 RESID 53 (L): CB 42.442 42.442 41.358 1.084 RESID 53 (L): H 8.553 8.553 8.597 -0.044 RESID 54 (L): N 117.789 117.789 120.192 -2.403 RESID 54 (L): HA 4.065 4.065 3.894 0.171 RESID 54 (L): CA 58.642 58.642 57.934 0.708 RESID 54 (L): CB 41.319 41.319 41.365 -0.046 RESID 54 (L): H 8.341 8.341 8.362 -0.021 RESID 55 (R): N 121.176 121.176 117.748 3.428 RESID 55 (R): HA 4.068 4.068 4.136 -0.068 RESID 55 (R): CA 60.325 60.325 57.333 2.992 RESID 55 (R): CB 30.070 30.070 29.021 1.049 RESID 55 (R): H 7.864 7.864 7.788 0.076 RESID 56 (E): N 119.256 119.256 120.572 -1.316 RESID 56 (E): HA 4.060 4.060 4.168 -0.108 RESID 56 (E): CA 59.894 59.894 59.396 0.498 RESID 56 (E): CB 29.901 29.901 29.251 0.650 RESID 56 (E): H 8.390 8.390 7.674 0.716 RESID 57 (L): N 120.312 120.312 118.060 2.252 RESID 57 (L): HA 4.128 4.128 4.408 -0.280 RESID 57 (L): CA 58.621 58.621 57.770 0.850 RESID 57 (L): CB 42.229 42.229 41.424 0.805 RESID 57 (L): H 8.802 8.802 8.126 0.676 RESID 58 (T): N 117.791 117.791 117.431 0.360 RESID 58 (T): HA 4.341 4.341 3.844 0.497 RESID 58 (T): CA 67.542 67.542 67.352 0.190 RESID 58 (T): CB 69.157 69.157 68.785 0.372 RESID 58 (T): H 8.182 8.182 7.918 0.264 RESID 59 (V): N 123.554 123.554 120.759 2.795 RESID 59 (V): HA 3.723 3.723 3.622 0.101 RESID 59 (V): CA 66.855 66.855 65.448 1.407 RESID 59 (V): H 7.978 7.978 8.380 -0.402 RESID 60 (S): N 116.859 116.859 114.166 2.693 RESID 60 (S): HA 4.155 4.155 1.969 2.186 RESID 60 (S): CA 63.412 63.412 61.026 2.385 RESID 60 (S): H 7.715 7.715 7.679 0.036 RESID 61 (E): N 124.072 124.072 121.310 2.762 RESID 61 (E): HA 3.626 3.626 3.725 -0.099 RESID 61 (E): CA 60.502 60.502 58.999 1.502 RESID 61 (E): CB 29.794 29.794 29.458 0.336 RESID 61 (E): H 8.517 8.517 8.145 0.372 RESID 62 (A): N 120.467 120.467 122.080 -1.613 RESID 62 (A): HA 4.149 4.149 4.081 0.068 RESID 62 (A): CA 55.226 55.226 55.005 0.221 RESID 62 (A): CB 17.845 17.845 18.212 -0.367 RESID 62 (A): H 7.853 7.853 7.536 0.317 RESID 63 (F): N 119.936 119.936 117.007 2.929 RESID 63 (F): HA 4.265 4.265 4.256 0.009 RESID 63 (F): CA 61.536 61.536 58.719 2.817 RESID 63 (F): CB 39.192 39.192 37.617 1.575 RESID 63 (F): H 7.946 7.946 7.044 0.902 RESID 64 (I): N 122.630 122.630 120.499 2.131 RESID 64 (I): HA 3.620 3.620 3.662 -0.042 RESID 64 (I): CA 66.358 66.358 64.358 2.000 RESID 64 (I): CB 38.381 38.381 36.932 1.449 RESID 64 (I): H 8.595 8.595 8.144 0.451 RESID 65 (E): N 120.257 120.257 119.009 1.248 RESID 65 (E): HA 4.589 4.589 3.941 0.648 RESID 65 (E): CA 59.356 59.356 59.947 -0.591 RESID 65 (E): CB 29.601 29.601 29.332 0.269 RESID 65 (E): H 9.078 9.078 8.109 0.969 RESID 66 (G): N 108.368 108.368 107.452 0.916 RESID 66 (G): CA 47.153 47.153 46.576 0.577 RESID 66 (G): H 8.379 8.379 8.222 0.157 RESID 67 (S): N 119.358 119.358 117.776 1.582 RESID 67 (S): HA 3.988 3.988 4.045 -0.057 RESID 67 (S): CA 62.501 62.501 61.199 1.302 RESID 67 (S): CB 63.441 63.441 63.129 0.312 RESID 67 (S): H 7.694 7.694 8.133 -0.439 RESID 68 (R): N 121.212 121.212 119.473 1.739 RESID 68 (R): HA 3.908 3.908 4.241 -0.333 RESID 68 (R): CA 61.041 61.041 58.783 2.258 RESID 68 (R): CB 30.757 30.757 29.650 1.107 RESID 68 (R): H 8.684 8.684 8.069 0.615 RESID 69 (G): N 124.556 124.556 107.149 17.407 RESID 69 (G): CA 47.263 47.263 46.659 0.604 RESID 69 (G): H 8.068 8.068 8.320 -0.252 RESID 70 (Y): N 123.123 123.123 123.444 -0.321 RESID 70 (Y): HA 4.069 4.069 4.136 -0.067 RESID 70 (Y): CA 60.820 60.820 61.301 -0.481 RESID 70 (Y): CB 37.747 37.747 38.478 -0.731 RESID 70 (Y): H 7.337 7.337 7.534 -0.197 RESID 71 (F): N 117.809 117.809 118.169 -0.360 RESID 71 (F): HA 3.667 3.667 3.966 -0.299 RESID 71 (F): CA 60.489 60.489 60.620 -0.131 RESID 71 (F): CB 38.749 38.749 37.996 0.753 RESID 71 (F): H 7.965 7.965 7.577 0.388 RESID 72 (Q): N 115.519 115.519 118.011 -2.492 RESID 72 (Q): HA 3.858 3.858 4.082 -0.224 RESID 72 (Q): CA 59.608 59.608 59.026 0.582 RESID 72 (Q): CB 28.996 28.996 28.234 0.762 RESID 72 (Q): H 8.522 8.522 7.997 0.525 RESID 73 (R): N 118.947 118.947 119.500 -0.553 RESID 73 (R): HA 3.872 3.872 4.040 -0.168 RESID 73 (R): CA 59.921 59.921 59.035 0.886 RESID 73 (R): CB 30.086 30.086 29.842 0.244 RESID 73 (R): H 7.677 7.677 7.847 -0.170 RESID 74 (E): N 121.204 121.204 121.874 -0.670 RESID 74 (E): HA 3.682 3.682 3.961 -0.279 RESID 74 (E): CA 58.934 58.934 59.104 -0.170 RESID 74 (E): CB 29.693 29.693 29.058 0.635 RESID 74 (E): H 7.897 7.897 8.248 -0.351 RESID 75 (L): N 115.348 115.348 118.974 -3.626 RESID 75 (L): HA 4.060 4.060 4.198 -0.138 RESID 75 (L): CA 56.894 56.894 57.891 -0.997 RESID 75 (L): CB 42.330 42.330 42.125 0.205 RESID 75 (L): H 7.746 7.746 7.783 -0.037 RESID 76 (K): N 117.429 117.429 117.110 0.319 RESID 76 (K): HA 4.200 4.200 4.327 -0.127 RESID 76 (K): CA 56.608 56.608 56.991 -0.383 RESID 76 (K): CB 32.883 32.883 32.217 0.666 RESID 76 (K): H 7.233 7.233 7.807 -0.574 RESID 77 (R): N 120.555 120.555 120.497 0.058 RESID 77 (R): HA 4.126 4.126 4.082 0.044 RESID 77 (R): CA 57.699 57.699 58.677 -0.978 RESID 77 (R): CB 31.798 31.798 30.402 1.396 RESID 77 (R): H 7.701 7.701 8.038 -0.337 RESID 78 (T): N 111.768 111.768 107.583 4.185 RESID 78 (T): HA 4.414 4.414 4.107 0.307 RESID 78 (T): CA 62.557 62.557 64.319 -1.762 RESID 78 (T): CB 69.221 69.221 67.539 1.682 RESID 78 (T): H 8.638 8.638 8.170 0.468 RESID 79 (D): N 120.616 120.616 120.109 0.507 RESID 79 (D): HA 4.632 4.632 4.840 -0.208 RESID 79 (D): CA 52.962 52.962 54.469 -1.507 RESID 79 (D): CB 40.246 40.246 41.485 -1.239 RESID 79 (D): H 8.465 8.465 8.566 -0.101 RESID 80 (L): N 120.063 120.063 116.743 3.320 RESID 80 (L): HA 4.245 4.245 5.177 -0.932 RESID 80 (L): CA 55.212 55.212 53.767 1.444 RESID 80 (L): CB 43.795 43.795 45.875 -2.080 RESID 80 (L): H 7.157 7.157 7.470 -0.313 RESID 81 (D): N 125.396 125.396 121.807 3.589 RESID 81 (D): HA 4.569 4.569 4.904 -0.335 RESID 81 (D): CA 53.977 53.977 52.898 1.079 RESID 81 (D): CB 42.800 42.800 44.288 -1.488 RESID 81 (D): H 8.926 8.926 8.135 0.791 RESID 82 (L): N 122.508 122.508 121.375 1.133 RESID 82 (L): HA 3.838 3.838 4.135 -0.297 RESID 82 (L): CA 58.821 58.821 57.931 0.890 RESID 82 (L): CB 42.195 42.195 42.011 0.184 RESID 82 (L): H 8.281 8.281 8.317 -0.036 RESID 83 (L): N 119.413 119.413 120.125 -0.712 RESID 83 (L): HA 4.072 4.072 4.095 -0.023 RESID 83 (L): CA 58.028 58.028 58.374 -0.346 RESID 83 (L): CB 41.351 41.351 40.265 1.086 RESID 83 (L): H 8.149 8.149 8.107 0.042 RESID 84 (E): N 119.941 119.941 118.118 1.823 RESID 84 (E): HA 3.846 3.846 3.656 0.190 RESID 84 (E): CA 58.523 58.523 59.331 -0.809 RESID 84 (E): CB 30.212 30.212 29.146 1.066 RESID 84 (E): H 7.725 7.725 8.617 -0.892 RESID 85 (K): N 119.400 119.400 119.793 -0.393 RESID 85 (K): HA 3.801 3.801 3.796 0.005 RESID 85 (K): CA 60.820 60.820 58.969 1.851 RESID 85 (K): CB 32.915 32.915 32.135 0.780 RESID 85 (K): H 8.117 8.117 7.983 0.134 RESID 86 (F): N 117.969 117.969 118.892 -0.923 RESID 86 (F): HA 4.289 4.289 4.091 0.198 RESID 86 (F): CA 60.869 60.869 61.614 -0.745 RESID 86 (F): CB 38.755 38.755 38.662 0.093 RESID 86 (F): H 7.975 7.975 8.097 -0.122 RESID 87 (N): N 118.904 118.904 118.364 0.540 RESID 87 (N): HA 4.361 4.361 4.429 -0.068 RESID 87 (N): CA 56.268 56.268 55.743 0.525 RESID 87 (N): CB 38.098 38.098 37.934 0.164 RESID 87 (N): H 8.259 8.259 7.353 0.906 RESID 88 (F): N 121.068 121.068 118.925 2.143 RESID 88 (F): HA 4.266 4.266 3.240 1.026 RESID 88 (F): CA 59.787 59.787 58.160 1.627 RESID 88 (F): CB 38.030 38.030 36.961 1.069 RESID 88 (F): H 8.618 8.618 7.466 1.152 RESID 89 (E): N 120.500 120.500 119.394 1.106 RESID 89 (E): HA 3.853 3.853 3.978 -0.125 RESID 89 (E): CA 60.497 60.497 59.504 0.993 RESID 89 (E): CB 29.511 29.511 29.084 0.427 RESID 89 (E): H 8.709 8.709 8.689 0.020 RESID 90 (A): N 123.117 123.117 122.167 0.950 RESID 90 (A): HA 4.038 4.038 4.203 -0.165 RESID 90 (A): CA 55.001 55.001 54.930 0.071 RESID 90 (A): CB 17.948 17.948 18.144 -0.196 RESID 90 (A): H 8.158 8.158 8.023 0.135 RESID 91 (A): N 122.919 122.919 121.245 1.674 RESID 91 (A): HA 3.951 3.951 4.211 -0.260 RESID 91 (A): CA 55.279 55.279 54.633 0.645 RESID 91 (A): CB 17.666 17.666 18.429 -0.763 RESID 91 (A): H 7.841 7.841 8.157 -0.316 RESID 92 (L): N 119.956 119.956 119.558 0.398 RESID 92 (L): HA 4.047 4.047 4.189 -0.142 RESID 92 (L): CA 58.459 58.459 58.039 0.420 RESID 92 (L): CB 42.159 42.159 41.859 0.300 RESID 92 (L): H 8.091 8.091 8.454 -0.363 RESID 93 (A): N 120.763 120.763 120.974 -0.211 RESID 93 (A): HA 4.130 4.130 4.143 -0.013 RESID 93 (A): CA 55.404 55.404 55.342 0.062 RESID 93 (A): CB 17.870 17.870 18.195 -0.325 RESID 93 (A): H 7.774 7.774 7.998 -0.224 RESID 94 (T): N 117.510 117.510 115.998 1.512 RESID 94 (T): HA 4.234 4.234 4.064 0.170 RESID 94 (T): CA 67.364 67.364 67.900 -0.536 RESID 94 (T): CB 68.779 68.779 68.825 -0.046 RESID 94 (T): H 8.188 8.188 7.856 0.332 RESID 95 (G): N 110.009 110.009 109.327 0.682 RESID 95 (G): CA 48.150 48.150 46.633 1.517 RESID 95 (G): H 8.547 8.547 8.785 -0.238 RESID 96 (D): N 121.634 121.634 123.193 -1.559 RESID 96 (D): HA 4.268 4.268 4.396 -0.128 RESID 96 (D): CA 57.936 57.936 57.689 0.247 RESID 96 (D): CB 40.640 40.640 40.794 -0.154 RESID 96 (D): H 8.548 8.548 8.066 0.482 RESID 97 (L): N 122.599 122.599 119.777 2.822 RESID 97 (L): HA 4.008 4.008 4.166 -0.158 RESID 97 (L): CA 58.442 58.442 58.685 -0.243 RESID 97 (L): CB 41.929 41.929 41.725 0.204 RESID 97 (L): H 7.618 7.618 7.652 -0.034 RESID 98 (L): N 119.913 119.913 118.025 1.888 RESID 98 (L): HA 4.031 4.031 4.175 -0.144 RESID 98 (L): CA 57.808 57.808 57.933 -0.125 RESID 98 (L): CB 42.361 42.361 41.254 1.107 RESID 98 (L): H 8.224 8.224 7.759 0.465 RESID 99 (L): N 118.616 118.616 120.968 -2.352 RESID 99 (L): HA 3.975 3.975 3.858 0.117 RESID 99 (L): CA 58.069 58.069 57.893 0.176 RESID 99 (L): CB 42.165 42.165 41.804 0.361 RESID 99 (L): H 8.359 8.359 8.547 -0.188 RESID 100 (K): N 118.988 118.988 117.670 1.318 RESID 100 (K): HA 3.884 3.884 4.006 -0.122 RESID 100 (K): CA 60.267 60.267 59.419 0.848 RESID 100 (K): CB 32.171 32.171 31.815 0.356 RESID 100 (K): H 7.566 7.566 8.143 -0.577 RESID 101 (D): N 121.591 121.591 121.260 0.331 RESID 101 (D): HA 4.397 4.397 4.511 -0.114 RESID 101 (D): CA 57.696 57.696 57.019 0.677 RESID 101 (D): CB 40.405 40.405 40.595 -0.190 RESID 101 (D): H 7.743 7.743 8.126 -0.383 RESID 102 (L): N 123.215 123.215 120.374 2.841 RESID 102 (L): HA 3.850 3.850 3.924 -0.074 RESID 102 (L): CA 59.841 59.841 58.344 1.497 RESID 102 (L): CB 42.572 42.572 41.830 0.742 RESID 102 (L): H 8.760 8.760 8.340 0.420 RESID 103 (K): N 119.648 119.648 117.979 1.669 RESID 103 (K): HA 4.068 4.068 4.069 -0.001 RESID 103 (K): CA 58.792 58.792 58.664 0.128 RESID 103 (K): CB 31.132 31.132 31.185 -0.053 RESID 103 (K): H 8.883 8.883 7.766 1.117 RESID 104 (A): N 122.844 122.844 121.699 1.145 RESID 104 (A): HA 4.160 4.160 4.182 -0.022 RESID 104 (A): CA 55.300 55.300 54.716 0.584 RESID 104 (A): CB 18.020 18.020 18.179 -0.159 RESID 104 (A): H 7.721 7.721 7.699 0.022 RESID 105 (L): N 120.380 120.380 118.543 1.837 RESID 105 (L): HA 3.992 3.992 4.046 -0.054 RESID 105 (L): CA 58.186 58.186 58.036 0.150 RESID 105 (L): CB 42.804 42.804 41.189 1.615 RESID 105 (L): H 7.762 7.762 7.951 -0.189 RESID 106 (Q): N 118.781 118.781 119.415 -0.634 RESID 106 (Q): HA 3.585 3.585 3.908 -0.323 RESID 106 (Q): CA 59.977 59.977 59.377 0.600 RESID 106 (Q): CB 29.627 29.627 28.526 1.101 RESID 106 (Q): H 8.658 8.658 7.978 0.680 RESID 107 (K): N 118.977 118.977 118.707 0.270 RESID 107 (K): HA 3.948 3.948 4.144 -0.196 RESID 107 (K): CA 59.495 59.495 58.294 1.201 RESID 107 (K): CB 32.423 32.423 31.670 0.753 RESID 107 (K): H 7.786 7.786 7.704 0.082 RESID 108 (R): N 117.470 117.470 120.557 -3.087 RESID 108 (R): HA 4.003 4.003 4.133 -0.130 RESID 108 (R): CA 59.582 59.582 59.409 0.173 RESID 108 (R): CB 31.628 31.628 30.210 1.418 RESID 108 (R): H 7.469 7.469 7.649 -0.180 RESID 109 (V): N 117.865 117.865 119.554 -1.689 RESID 109 (V): HA 3.482 3.482 3.667 -0.185 RESID 109 (V): CA 66.611 66.611 65.953 0.658 RESID 109 (V): CB 32.211 32.211 31.637 0.574 RESID 109 (V): H 8.084 8.084 8.357 -0.273 RESID 110 (Q): N 119.617 119.617 117.862 1.755 RESID 110 (Q): HA 3.876 3.876 3.995 -0.119 RESID 110 (Q): CA 59.234 59.234 58.776 0.458 RESID 110 (Q): CB 29.024 29.024 28.823 0.201 RESID 110 (Q): H 8.512 8.512 8.314 0.198 RESID 111 (D): N 117.490 117.490 119.749 -2.259 RESID 111 (D): HA 4.491 4.491 4.550 -0.059 RESID 111 (D): CA 55.281 55.281 56.260 -0.979 RESID 111 (D): CB 40.835 40.835 40.752 0.083 RESID 111 (D): H 8.194 8.194 8.222 -0.028 RESID 112 (S): N 116.625 116.625 114.066 2.559 RESID 112 (S): HA 4.288 4.288 4.216 0.072 RESID 112 (S): CA 59.770 59.770 60.945 -1.175 RESID 112 (S): CB 63.990 63.990 63.599 0.391 RESID 112 (S): H 7.479 7.479 7.656 -0.177 N HA C CA CB H RESID 20 (A): 0.640 0.199 ----- -0.148 0.924 0.003 RESID 21 (T): -2.823 0.233 ----- -0.622 1.747 -0.391 RESID 22 (Q): 1.880 -0.046 ----- -0.260 -0.186 0.267 RESID 23 (R): -0.414 0.018 ----- -0.465 -0.133 0.533 RESID 24 (F): 1.321 ----- ----- ----- ----- 0.595 RESID 25 (H): ----- -0.134 ----- 1.938 -0.559 ----- RESID 26 (E): -0.420 -0.055 ----- -0.732 0.025 -0.502 RESID 27 (I): 4.064 0.152 ----- -0.556 0.510 -0.043 RESID 28 (E): 1.294 -0.226 ----- 0.398 0.458 0.066 RESID 29 (K): -0.748 -0.130 ----- 0.462 0.558 -0.630 RESID 30 (F): 1.741 0.083 ----- -0.479 0.445 0.088 RESID 31 (L): -0.350 -0.194 ----- -1.242 -0.160 0.643 RESID 32 (L): 2.998 -0.050 ----- 0.550 1.092 0.145 RESID 33 (H): 0.138 -0.016 ----- 1.161 0.422 -0.377 RESID 34 (I): -0.978 0.250 ----- -1.551 -0.597 -0.195 RESID 35 (T): 1.462 0.211 ----- 1.189 -0.015 -0.125 RESID 36 (H): -1.913 0.059 ----- 0.128 -0.406 -0.823 RESID 37 (E): -0.080 -0.081 ----- 0.293 0.600 -0.608 RESID 38 (V): 2.935 -0.182 ----- 0.702 -0.076 0.561 RESID 39 (D): 0.042 -0.474 ----- 0.753 -0.041 0.230 RESID 40 (D): -1.717 0.054 ----- 0.032 0.178 -0.195 RESID 41 (L): 6.383 -0.054 ----- -0.245 0.630 -0.263 RESID 42 (E): -2.185 -0.079 ----- -0.275 0.132 -0.343 RESID 43 (K): 1.452 -0.080 ----- 0.525 1.083 -0.124 RESID 44 (T): -1.657 -0.142 ----- -0.434 0.732 0.933 RESID 45 (G): 4.767 ----- ----- 0.668 ----- 0.449 RESID 46 (N): 0.139 0.110 ----- 0.507 2.776 -0.514 RESID 47 (K): 10.158 -0.147 ----- 0.675 0.132 0.568 RESID 48 (D): 5.326 -0.423 ----- 3.518 -0.926 0.145 RESID 49 (E): -0.099 0.197 ----- ----- ----- -0.525 RESID 50 (K): 1.119 -0.274 ----- 0.081 1.006 -0.536 RESID 51 (A): -1.489 -0.030 ----- 0.421 -0.189 -0.761 RESID 52 (R): 0.357 1.773 ----- 0.812 0.013 0.133 RESID 53 (L): 0.324 -0.201 ----- 0.179 1.084 -0.044 RESID 54 (L): -2.403 0.171 ----- 0.708 -0.046 -0.021 RESID 55 (R): 3.428 -0.068 ----- 2.992 1.049 0.076 RESID 56 (E): -1.316 -0.108 ----- 0.498 0.650 0.716 RESID 57 (L): 2.252 -0.280 ----- 0.850 0.805 0.676 RESID 58 (T): 0.360 0.497 ----- 0.190 0.372 0.264 RESID 59 (V): 2.795 0.101 ----- 1.407 ----- -0.402 RESID 60 (S): 2.693 2.186 ----- 2.385 ----- 0.036 RESID 61 (E): 2.762 -0.099 ----- 1.502 0.336 0.372 RESID 62 (A): -1.613 0.068 ----- 0.221 -0.367 0.317 RESID 63 (F): 2.929 0.009 ----- 2.817 1.575 0.902 RESID 64 (I): 2.131 -0.042 ----- 2.000 1.449 0.451 RESID 65 (E): 1.248 0.648 ----- -0.591 0.269 0.969 RESID 66 (G): 0.916 ----- ----- 0.577 ----- 0.157 RESID 67 (S): 1.582 -0.057 ----- 1.302 0.312 -0.439 RESID 68 (R): 1.739 -0.333 ----- 2.258 1.107 0.615 RESID 69 (G): 17.407 ----- ----- 0.604 ----- -0.252 RESID 70 (Y): -0.321 -0.067 ----- -0.481 -0.731 -0.197 RESID 71 (F): -0.360 -0.299 ----- -0.131 0.753 0.388 RESID 72 (Q): -2.492 -0.224 ----- 0.582 0.762 0.525 RESID 73 (R): -0.553 -0.168 ----- 0.886 0.244 -0.170 RESID 74 (E): -0.670 -0.279 ----- -0.170 0.635 -0.351 RESID 75 (L): -3.626 -0.138 ----- -0.997 0.205 -0.037 RESID 76 (K): 0.319 -0.127 ----- -0.383 0.666 -0.574 RESID 77 (R): 0.058 0.044 ----- -0.978 1.396 -0.337 RESID 78 (T): 4.185 0.307 ----- -1.762 1.682 0.468 RESID 79 (D): 0.507 -0.208 ----- -1.507 -1.239 -0.101 RESID 80 (L): 3.320 -0.932 ----- 1.444 -2.080 -0.313 RESID 81 (D): 3.589 -0.335 ----- 1.079 -1.488 0.791 RESID 82 (L): 1.133 -0.297 ----- 0.890 0.184 -0.036 RESID 83 (L): -0.712 -0.023 ----- -0.346 1.086 0.042 RESID 84 (E): 1.823 0.190 ----- -0.809 1.066 -0.892 RESID 85 (K): -0.393 0.005 ----- 1.851 0.780 0.134 RESID 86 (F): -0.923 0.198 ----- -0.745 0.093 -0.122 RESID 87 (N): 0.540 -0.068 ----- 0.525 0.164 0.906 RESID 88 (F): 2.143 1.026 ----- 1.627 1.069 1.152 RESID 89 (E): 1.106 -0.125 ----- 0.993 0.427 0.020 RESID 90 (A): 0.950 -0.165 ----- 0.071 -0.196 0.135 RESID 91 (A): 1.674 -0.260 ----- 0.645 -0.763 -0.316 RESID 92 (L): 0.398 -0.142 ----- 0.420 0.300 -0.363 RESID 93 (A): -0.211 -0.013 ----- 0.062 -0.325 -0.224 RESID 94 (T): 1.512 0.170 ----- -0.536 -0.046 0.332 RESID 95 (G): 0.682 ----- ----- 1.517 ----- -0.238 RESID 96 (D): -1.559 -0.128 ----- 0.247 -0.154 0.482 RESID 97 (L): 2.822 -0.158 ----- -0.243 0.204 -0.034 RESID 98 (L): 1.888 -0.144 ----- -0.125 1.107 0.465 RESID 99 (L): -2.352 0.117 ----- 0.176 0.361 -0.188 RESID 100 (K): 1.318 -0.122 ----- 0.848 0.356 -0.577 RESID 101 (D): 0.331 -0.114 ----- 0.677 -0.190 -0.383 RESID 102 (L): 2.841 -0.074 ----- 1.497 0.742 0.420 RESID 103 (K): 1.669 -0.001 ----- 0.128 -0.053 1.117 RESID 104 (A): 1.145 -0.022 ----- 0.584 -0.159 0.022 RESID 105 (L): 1.837 -0.054 ----- 0.150 1.615 -0.189 RESID 106 (Q): -0.634 -0.323 ----- 0.600 1.101 0.680 RESID 107 (K): 0.270 -0.196 ----- 1.201 0.753 0.082 RESID 108 (R): -3.087 -0.130 ----- 0.173 1.418 -0.180 RESID 109 (V): -1.689 -0.185 ----- 0.658 0.574 -0.273 RESID 110 (Q): 1.755 -0.119 ----- 0.458 0.201 0.198 RESID 111 (D): -2.259 -0.059 ----- -0.979 0.083 -0.028 RESID 112 (S): 2.559 0.072 ----- -1.175 0.391 -0.177 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 92 Average Difference: -0.990 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 97 Average Difference: 0.007 +/- 0.370 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: 1.076 ppm Count: 92 Average Difference: -0.374 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 86 Average Difference: -0.383 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 92 Average Difference: -0.053 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.140 0.082 RESID 19 (T): CA 63.013 63.013 66.317 -3.304 RESID 19 (T): CB 69.504 69.504 68.493 1.011 RESID 20 (A): N 125.065 125.065 122.894 2.171 RESID 20 (A): HA 4.150 4.150 3.857 0.293 RESID 20 (A): CA 54.956 54.956 54.860 0.096 RESID 20 (A): CB 18.997 18.997 18.144 0.853 RESID 20 (A): H 8.404 8.404 8.463 -0.059 RESID 21 (T): N 109.840 109.840 111.361 -1.521 RESID 21 (T): HA 4.235 4.235 3.810 0.425 RESID 21 (T): CA 64.668 64.668 64.711 -0.043 RESID 21 (T): CB 68.923 68.923 67.868 1.055 RESID 21 (T): H 7.910 7.910 8.114 -0.204 RESID 22 (Q): N 122.037 122.037 118.943 3.094 RESID 22 (Q): HA 4.051 4.051 4.202 -0.151 RESID 22 (Q): CA 58.164 58.164 58.565 -0.401 RESID 22 (Q): CB 28.557 28.557 28.897 -0.340 RESID 22 (Q): H 7.953 7.953 7.689 0.264 RESID 23 (R): N 118.944 118.944 119.352 -0.408 RESID 23 (R): HA 4.106 4.106 4.103 0.003 RESID 23 (R): CA 58.092 58.092 58.598 -0.506 RESID 23 (R): CB 30.147 30.147 30.389 -0.242 RESID 23 (R): H 7.922 7.922 7.462 0.460 RESID 24 (F): N 116.543 116.543 114.104 2.439 RESID 24 (F): H 8.276 8.276 7.575 0.701 RESID 25 (H): HA 4.495 4.495 4.787 -0.292 RESID 25 (H): CA 60.020 60.020 57.941 2.079 RESID 25 (H): CB 30.052 30.052 31.357 -1.305 RESID 26 (E): N 118.298 118.298 119.046 -0.748 RESID 26 (E): HA 3.990 3.990 4.163 -0.173 RESID 26 (E): CA 59.378 59.378 59.832 -0.454 RESID 26 (E): CB 29.312 29.312 29.143 0.169 RESID 26 (E): H 8.148 8.148 8.668 -0.520 RESID 27 (I): N 121.761 121.761 118.066 3.695 RESID 27 (I): HA 3.964 3.964 3.745 0.219 RESID 27 (I): CA 63.463 63.463 65.467 -2.004 RESID 27 (I): CB 37.250 37.250 37.684 -0.434 RESID 27 (I): H 8.165 8.165 8.256 -0.091 RESID 28 (E): N 122.042 122.042 120.982 1.060 RESID 28 (E): HA 3.837 3.837 4.003 -0.166 RESID 28 (E): CA 60.628 60.628 60.001 0.627 RESID 28 (E): CB 30.006 30.006 29.526 0.480 RESID 28 (E): H 8.541 8.541 8.282 0.259 RESID 29 (K): N 117.967 117.967 119.069 -1.102 RESID 29 (K): HA 3.942 3.942 4.091 -0.149 RESID 29 (K): CA 59.741 59.741 59.496 0.245 RESID 29 (K): CB 32.452 32.452 32.261 0.191 RESID 29 (K): H 7.517 7.517 8.201 -0.684 RESID 30 (F): N 122.144 122.144 119.418 2.726 RESID 30 (F): HA 4.429 4.429 4.311 0.118 RESID 30 (F): CA 60.787 60.787 61.572 -0.785 RESID 30 (F): CB 39.211 39.211 38.876 0.335 RESID 30 (F): H 8.066 8.066 8.048 0.018 RESID 31 (L): N 119.404 119.404 119.816 -0.412 RESID 31 (L): HA 3.734 3.734 4.021 -0.287 RESID 31 (L): CA 57.764 57.764 58.785 -1.021 RESID 31 (L): CB 41.436 41.436 41.422 0.014 RESID 31 (L): H 8.739 8.739 8.049 0.690 RESID 32 (L): N 121.073 121.073 118.098 2.975 RESID 32 (L): HA 3.960 3.960 4.082 -0.122 RESID 32 (L): CA 58.332 58.332 57.966 0.366 RESID 32 (L): CB 41.962 41.962 40.897 1.065 RESID 32 (L): H 7.736 7.736 7.653 0.083 RESID 33 (H): N 118.629 118.629 119.763 -1.134 RESID 33 (H): HA 4.346 4.346 4.259 0.087 RESID 33 (H): CA 59.645 59.645 59.724 -0.079 RESID 33 (H): CB 30.301 30.301 30.404 -0.103 RESID 33 (H): H 7.681 7.681 8.194 -0.513 RESID 34 (I): N 118.602 118.602 119.826 -1.224 RESID 34 (I): HA 3.805 3.805 3.663 0.142 RESID 34 (I): CA 63.507 63.507 65.222 -1.715 RESID 34 (I): CB 37.445 37.445 38.143 -0.698 RESID 34 (I): H 8.502 8.502 8.677 -0.175 RESID 35 (T): N 117.776 117.776 116.404 1.372 RESID 35 (T): HA 4.116 4.116 3.865 0.251 RESID 35 (T): CA 68.694 68.694 67.364 1.330 RESID 35 (T): CB 68.694 68.694 68.729 -0.035 RESID 35 (T): H 7.726 7.726 7.815 -0.089 RESID 36 (H): N 118.130 118.130 119.813 -1.683 RESID 36 (H): HA 4.401 4.401 4.209 0.192 RESID 36 (H): CA 58.786 58.786 60.202 -1.416 RESID 36 (H): CB 29.070 29.070 29.318 -0.248 RESID 36 (H): H 7.177 7.177 7.963 -0.786 RESID 37 (E): N 119.301 119.301 119.450 -0.149 RESID 37 (E): HA 4.050 4.050 3.998 0.052 RESID 37 (E): CA 59.557 59.557 59.110 0.447 RESID 37 (E): CB 30.056 30.056 29.534 0.522 RESID 37 (E): H 7.335 7.335 7.833 -0.498 RESID 38 (V): N 122.744 122.744 119.066 3.678 RESID 38 (V): HA 3.422 3.422 3.614 -0.192 RESID 38 (V): CA 67.049 67.049 66.410 0.639 RESID 38 (V): CB 31.373 31.373 31.473 -0.100 RESID 38 (V): H 8.385 8.385 7.717 0.668 RESID 39 (D): N 120.471 120.471 120.611 -0.140 RESID 39 (D): HA 4.147 4.147 4.449 -0.302 RESID 39 (D): CA 57.726 57.726 57.454 0.272 RESID 39 (D): CB 40.387 40.387 40.223 0.164 RESID 39 (D): H 8.054 8.054 7.797 0.257 RESID 40 (D): N 118.541 118.541 120.090 -1.549 RESID 40 (D): HA 4.420 4.420 4.418 0.002 RESID 40 (D): CA 57.487 57.487 57.681 -0.194 RESID 40 (D): CB 41.174 41.174 41.002 0.172 RESID 40 (D): H 7.587 7.587 7.821 -0.234 RESID 41 (L): N 123.241 123.241 117.374 5.867 RESID 41 (L): HA 4.168 4.168 4.294 -0.126 RESID 41 (L): CA 57.707 57.707 57.923 -0.216 RESID 41 (L): CB 41.909 41.909 41.146 0.763 RESID 41 (L): H 8.032 8.032 8.252 -0.220 RESID 42 (E): N 117.508 117.508 120.001 -2.493 RESID 42 (E): HA 3.920 3.920 4.023 -0.103 RESID 42 (E): CA 59.082 59.082 59.375 -0.293 RESID 42 (E): CB 29.863 29.863 29.745 0.118 RESID 42 (E): H 8.010 8.010 8.214 -0.204 RESID 43 (K): N 117.032 117.032 115.127 1.905 RESID 43 (K): HA 4.243 4.243 4.363 -0.120 RESID 43 (K): CA 58.251 58.251 57.425 0.826 RESID 43 (K): CB 33.507 33.507 32.565 0.942 RESID 43 (K): H 7.596 7.596 7.724 -0.128 RESID 44 (T): N 110.288 110.288 112.690 -2.402 RESID 44 (T): HA 4.271 4.271 4.428 -0.157 RESID 44 (T): CA 62.820 62.820 63.736 -0.916 RESID 44 (T): CB 70.733 70.733 70.257 0.476 RESID 44 (T): H 8.227 8.227 7.735 0.492 RESID 45 (G): N 112.257 112.257 107.285 4.972 RESID 45 (G): CA 46.661 46.661 45.938 0.723 RESID 45 (G): H 8.727 8.727 8.244 0.483 RESID 46 (N): N 118.416 118.416 118.230 0.186 RESID 46 (N): HA 4.469 4.469 4.399 0.070 RESID 46 (N): CA 54.297 54.297 53.636 0.661 RESID 46 (N): CB 39.110 39.110 37.174 1.936 RESID 46 (N): H 7.716 7.716 8.502 -0.786 RESID 47 (K): N 126.481 126.481 118.197 8.284 RESID 47 (K): HA 3.988 3.988 4.156 -0.168 RESID 47 (K): CA 59.191 59.191 58.411 0.780 RESID 47 (K): CB 32.513 32.513 32.559 -0.046 RESID 47 (K): H 8.770 8.770 8.607 0.163 RESID 48 (D): N 121.710 121.710 112.187 9.523 RESID 48 (D): HA 4.467 4.467 4.763 -0.296 RESID 48 (D): CA 57.635 57.635 54.226 3.409 RESID 48 (D): CB 40.444 40.444 40.877 -0.433 RESID 48 (D): H 8.229 8.229 7.964 0.265 RESID 49 (E): N 121.695 121.695 120.965 0.730 RESID 49 (E): HA 4.357 4.357 3.975 0.382 RESID 49 (E): H 8.048 8.048 8.617 -0.569 RESID 50 (K): N 120.099 120.099 120.440 -0.341 RESID 50 (K): HA 3.651 3.651 3.978 -0.327 RESID 50 (K): CA 60.837 60.837 59.446 1.391 RESID 50 (K): CB 32.967 32.967 31.928 1.039 RESID 50 (K): H 7.975 7.975 8.022 -0.047 RESID 51 (A): N 118.238 118.238 120.505 -2.267 RESID 51 (A): HA 3.989 3.989 4.129 -0.140 RESID 51 (A): CA 55.393 55.393 55.017 0.377 RESID 51 (A): CB 18.212 18.212 18.153 0.059 RESID 51 (A): H 7.614 7.614 8.315 -0.701 RESID 52 (R): N 120.311 120.311 119.682 0.629 RESID 52 (R): HA 5.891 5.891 4.095 1.796 RESID 52 (R): CA 60.050 60.050 59.227 0.823 RESID 52 (R): CB 30.411 30.411 30.486 -0.075 RESID 52 (R): H 7.883 7.883 7.952 -0.069 RESID 53 (L): N 119.541 119.541 119.310 0.231 RESID 53 (L): HA 3.946 3.946 4.424 -0.478 RESID 53 (L): CA 58.489 58.489 57.895 0.594 RESID 53 (L): CB 42.442 42.442 41.473 0.969 RESID 53 (L): H 8.553 8.553 8.517 0.036 RESID 54 (L): N 117.789 117.789 120.311 -2.522 RESID 54 (L): HA 4.065 4.065 3.866 0.199 RESID 54 (L): CA 58.642 58.642 58.037 0.605 RESID 54 (L): CB 41.319 41.319 41.359 -0.040 RESID 54 (L): H 8.341 8.341 7.871 0.470 RESID 55 (R): N 121.176 121.176 118.280 2.896 RESID 55 (R): HA 4.068 4.068 4.114 -0.046 RESID 55 (R): CA 60.325 60.325 57.818 2.507 RESID 55 (R): CB 30.070 30.070 29.225 0.845 RESID 55 (R): H 7.864 7.864 7.963 -0.099 RESID 56 (E): N 119.256 119.256 121.088 -1.832 RESID 56 (E): HA 4.060 4.060 4.143 -0.083 RESID 56 (E): CA 59.894 59.894 60.046 -0.152 RESID 56 (E): CB 29.901 29.901 29.518 0.383 RESID 56 (E): H 8.390 8.390 7.771 0.619 RESID 57 (L): N 120.312 120.312 117.380 2.932 RESID 57 (L): HA 4.128 4.128 4.262 -0.134 RESID 57 (L): CA 58.621 58.621 58.094 0.527 RESID 57 (L): CB 42.229 42.229 41.449 0.780 RESID 57 (L): H 8.802 8.802 8.010 0.792 RESID 58 (T): N 117.791 117.791 117.456 0.335 RESID 58 (T): HA 4.341 4.341 3.800 0.541 RESID 58 (T): CA 67.542 67.542 67.673 -0.131 RESID 58 (T): CB 69.157 69.157 68.652 0.505 RESID 58 (T): H 8.182 8.182 7.816 0.366 RESID 59 (V): N 123.554 123.554 121.155 2.399 RESID 59 (V): HA 3.723 3.723 3.495 0.228 RESID 59 (V): CA 66.855 66.855 66.944 -0.089 RESID 59 (V): H 7.978 7.978 8.323 -0.345 RESID 60 (S): N 116.859 116.859 114.307 2.552 RESID 60 (S): HA 4.155 4.155 0.988 3.167 RESID 60 (S): CA 63.412 63.412 60.862 2.550 RESID 60 (S): H 7.715 7.715 7.524 0.191 RESID 61 (E): N 124.072 124.072 120.953 3.119 RESID 61 (E): HA 3.626 3.626 3.884 -0.258 RESID 61 (E): CA 60.502 60.502 59.065 1.438 RESID 61 (E): CB 29.794 29.794 29.478 0.316 RESID 61 (E): H 8.517 8.517 8.124 0.393 RESID 62 (A): N 120.467 120.467 121.919 -1.452 RESID 62 (A): HA 4.149 4.149 4.094 0.055 RESID 62 (A): CA 55.226 55.226 55.012 0.214 RESID 62 (A): CB 17.845 17.845 18.163 -0.318 RESID 62 (A): H 7.853 7.853 7.638 0.215 RESID 63 (F): N 119.936 119.936 118.001 1.935 RESID 63 (F): HA 4.265 4.265 4.141 0.124 RESID 63 (F): CA 61.536 61.536 58.831 2.705 RESID 63 (F): CB 39.192 39.192 37.347 1.845 RESID 63 (F): H 7.946 7.946 7.215 0.731 RESID 64 (I): N 122.630 122.630 119.649 2.981 RESID 64 (I): HA 3.620 3.620 3.280 0.340 RESID 64 (I): CA 66.358 66.358 64.412 1.946 RESID 64 (I): CB 38.381 38.381 36.526 1.855 RESID 64 (I): H 8.595 8.595 7.800 0.795 RESID 65 (E): N 120.257 120.257 119.657 0.600 RESID 65 (E): HA 4.589 4.589 3.938 0.651 RESID 65 (E): CA 59.356 59.356 59.536 -0.180 RESID 65 (E): CB 29.601 29.601 29.284 0.317 RESID 65 (E): H 9.078 9.078 7.891 1.187 RESID 66 (G): N 108.368 108.368 107.281 1.087 RESID 66 (G): CA 47.153 47.153 46.712 0.441 RESID 66 (G): H 8.379 8.379 8.494 -0.115 RESID 67 (S): N 119.358 119.358 118.473 0.885 RESID 67 (S): HA 3.988 3.988 3.958 0.030 RESID 67 (S): CA 62.501 62.501 61.967 0.534 RESID 67 (S): CB 63.441 63.441 62.996 0.445 RESID 67 (S): H 7.694 7.694 8.252 -0.558 RESID 68 (R): N 121.212 121.212 121.404 -0.192 RESID 68 (R): HA 3.908 3.908 4.212 -0.304 RESID 68 (R): CA 61.041 61.041 59.669 1.372 RESID 68 (R): CB 30.757 30.757 30.180 0.577 RESID 68 (R): H 8.684 8.684 8.063 0.621 RESID 69 (G): N 124.556 124.556 106.387 18.169 RESID 69 (G): CA 47.263 47.263 46.797 0.466 RESID 69 (G): H 8.068 8.068 8.069 -0.001 RESID 70 (Y): N 123.123 123.123 123.357 -0.234 RESID 70 (Y): HA 4.069 4.069 4.138 -0.069 RESID 70 (Y): CA 60.820 60.820 61.152 -0.332 RESID 70 (Y): CB 37.747 37.747 38.445 -0.698 RESID 70 (Y): H 7.337 7.337 7.635 -0.298 RESID 71 (F): N 117.809 117.809 118.549 -0.740 RESID 71 (F): HA 3.667 3.667 3.944 -0.277 RESID 71 (F): CA 60.489 60.489 60.832 -0.343 RESID 71 (F): CB 38.749 38.749 38.044 0.705 RESID 71 (F): H 7.965 7.965 7.591 0.374 RESID 72 (Q): N 115.519 115.519 118.396 -2.877 RESID 72 (Q): HA 3.858 3.858 4.028 -0.170 RESID 72 (Q): CA 59.608 59.608 59.021 0.587 RESID 72 (Q): CB 28.996 28.996 28.794 0.202 RESID 72 (Q): H 8.522 8.522 7.946 0.576 RESID 73 (R): N 118.947 118.947 117.699 1.248 RESID 73 (R): HA 3.872 3.872 4.103 -0.231 RESID 73 (R): CA 59.921 59.921 57.906 2.015 RESID 73 (R): CB 30.086 30.086 29.960 0.126 RESID 73 (R): H 7.677 7.677 7.567 0.110 RESID 74 (E): N 121.204 121.204 121.921 -0.717 RESID 74 (E): HA 3.682 3.682 3.967 -0.285 RESID 74 (E): CA 58.934 58.934 59.219 -0.285 RESID 74 (E): CB 29.693 29.693 28.961 0.732 RESID 74 (E): H 7.897 7.897 8.209 -0.312 RESID 75 (L): N 115.348 115.348 119.294 -3.946 RESID 75 (L): HA 4.060 4.060 4.158 -0.098 RESID 75 (L): CA 56.894 56.894 57.937 -1.043 RESID 75 (L): CB 42.330 42.330 42.068 0.262 RESID 75 (L): H 7.746 7.746 7.820 -0.074 RESID 76 (K): N 117.429 117.429 117.262 0.167 RESID 76 (K): HA 4.200 4.200 4.301 -0.101 RESID 76 (K): CA 56.608 56.608 55.913 0.695 RESID 76 (K): CB 32.883 32.883 31.954 0.929 RESID 76 (K): H 7.233 7.233 8.057 -0.824 RESID 77 (R): N 120.555 120.555 120.207 0.348 RESID 77 (R): HA 4.126 4.126 4.043 0.083 RESID 77 (R): CA 57.699 57.699 58.896 -1.197 RESID 77 (R): CB 31.798 31.798 30.340 1.458 RESID 77 (R): H 7.701 7.701 8.182 -0.481 RESID 78 (T): N 111.768 111.768 107.811 3.957 RESID 78 (T): HA 4.414 4.414 4.102 0.312 RESID 78 (T): CA 62.557 62.557 64.491 -1.934 RESID 78 (T): CB 69.221 69.221 67.847 1.374 RESID 78 (T): H 8.638 8.638 8.110 0.528 RESID 79 (D): N 120.616 120.616 119.916 0.700 RESID 79 (D): HA 4.632 4.632 4.888 -0.256 RESID 79 (D): CA 52.962 52.962 54.327 -1.365 RESID 79 (D): CB 40.246 40.246 41.571 -1.325 RESID 79 (D): H 8.465 8.465 8.543 -0.078 RESID 80 (L): N 120.063 120.063 115.946 4.117 RESID 80 (L): HA 4.245 4.245 5.063 -0.818 RESID 80 (L): CA 55.212 55.212 53.883 1.329 RESID 80 (L): CB 43.795 43.795 45.563 -1.768 RESID 80 (L): H 7.157 7.157 7.454 -0.296 RESID 81 (D): N 125.396 125.396 121.833 3.563 RESID 81 (D): HA 4.569 4.569 4.955 -0.386 RESID 81 (D): CA 53.977 53.977 52.670 1.307 RESID 81 (D): CB 42.800 42.800 44.397 -1.597 RESID 81 (D): H 8.926 8.926 8.207 0.719 RESID 82 (L): N 122.508 122.508 120.850 1.658 RESID 82 (L): HA 3.838 3.838 4.089 -0.251 RESID 82 (L): CA 58.821 58.821 58.181 0.640 RESID 82 (L): CB 42.195 42.195 41.921 0.274 RESID 82 (L): H 8.281 8.281 8.250 0.031 RESID 83 (L): N 119.413 119.413 119.952 -0.539 RESID 83 (L): HA 4.072 4.072 3.993 0.079 RESID 83 (L): CA 58.028 58.028 58.402 -0.374 RESID 83 (L): CB 41.351 41.351 41.150 0.201 RESID 83 (L): H 8.149 8.149 7.768 0.381 RESID 84 (E): N 119.941 119.941 117.836 2.105 RESID 84 (E): HA 3.846 3.846 3.633 0.213 RESID 84 (E): CA 58.523 58.523 59.496 -0.973 RESID 84 (E): CB 30.212 30.212 29.147 1.065 RESID 84 (E): H 7.725 7.725 8.526 -0.801 RESID 85 (K): N 119.400 119.400 120.016 -0.616 RESID 85 (K): HA 3.801 3.801 3.868 -0.067 RESID 85 (K): CA 60.820 60.820 59.232 1.588 RESID 85 (K): CB 32.915 32.915 32.453 0.462 RESID 85 (K): H 8.117 8.117 8.185 -0.068 RESID 86 (F): N 117.969 117.969 119.614 -1.645 RESID 86 (F): HA 4.289 4.289 4.077 0.212 RESID 86 (F): CA 60.869 60.869 61.297 -0.428 RESID 86 (F): CB 38.755 38.755 38.958 -0.203 RESID 86 (F): H 7.975 7.975 8.388 -0.413 RESID 87 (N): N 118.904 118.904 118.275 0.629 RESID 87 (N): HA 4.361 4.361 4.333 0.028 RESID 87 (N): CA 56.268 56.268 56.096 0.172 RESID 87 (N): CB 38.098 38.098 38.193 -0.095 RESID 87 (N): H 8.259 8.259 7.307 0.952 RESID 88 (F): N 121.068 121.068 118.908 2.160 RESID 88 (F): HA 4.266 4.266 3.394 0.872 RESID 88 (F): CA 59.787 59.787 58.787 1.000 RESID 88 (F): CB 38.030 38.030 37.535 0.495 RESID 88 (F): H 8.618 8.618 7.285 1.333 RESID 89 (E): N 120.500 120.500 119.714 0.786 RESID 89 (E): HA 3.853 3.853 3.897 -0.044 RESID 89 (E): CA 60.497 60.497 59.047 1.450 RESID 89 (E): CB 29.511 29.511 29.356 0.155 RESID 89 (E): H 8.709 8.709 8.640 0.069 RESID 90 (A): N 123.117 123.117 121.812 1.305 RESID 90 (A): HA 4.038 4.038 3.848 0.190 RESID 90 (A): CA 55.001 55.001 54.655 0.346 RESID 90 (A): CB 17.948 17.948 17.822 0.126 RESID 90 (A): H 8.158 8.158 7.734 0.424 RESID 91 (A): N 122.919 122.919 121.270 1.649 RESID 91 (A): HA 3.951 3.951 4.035 -0.084 RESID 91 (A): CA 55.279 55.279 54.450 0.829 RESID 91 (A): CB 17.666 17.666 18.285 -0.619 RESID 91 (A): H 7.841 7.841 8.048 -0.207 RESID 92 (L): N 119.956 119.956 119.757 0.199 RESID 92 (L): HA 4.047 4.047 4.192 -0.145 RESID 92 (L): CA 58.459 58.459 58.232 0.227 RESID 92 (L): CB 42.159 42.159 41.752 0.407 RESID 92 (L): H 8.091 8.091 8.337 -0.246 RESID 93 (A): N 120.763 120.763 121.015 -0.252 RESID 93 (A): HA 4.130 4.130 4.112 0.018 RESID 93 (A): CA 55.404 55.404 55.382 0.022 RESID 93 (A): CB 17.870 17.870 18.072 -0.202 RESID 93 (A): H 7.774 7.774 7.960 -0.186 RESID 94 (T): N 117.510 117.510 115.799 1.711 RESID 94 (T): HA 4.234 4.234 4.087 0.147 RESID 94 (T): CA 67.364 67.364 66.319 1.045 RESID 94 (T): CB 68.779 68.779 68.543 0.235 RESID 94 (T): H 8.188 8.188 7.733 0.455 RESID 95 (G): N 110.009 110.009 110.157 -0.148 RESID 95 (G): CA 48.150 48.150 46.973 1.177 RESID 95 (G): H 8.547 8.547 8.881 -0.334 RESID 96 (D): N 121.634 121.634 122.987 -1.353 RESID 96 (D): HA 4.268 4.268 4.430 -0.162 RESID 96 (D): CA 57.936 57.936 57.887 0.049 RESID 96 (D): CB 40.640 40.640 40.676 -0.036 RESID 96 (D): H 8.548 8.548 8.193 0.355 RESID 97 (L): N 122.599 122.599 119.522 3.077 RESID 97 (L): HA 4.008 4.008 4.066 -0.058 RESID 97 (L): CA 58.442 58.442 57.763 0.679 RESID 97 (L): CB 41.929 41.929 42.209 -0.280 RESID 97 (L): H 7.618 7.618 7.790 -0.172 RESID 98 (L): N 119.913 119.913 117.950 1.963 RESID 98 (L): HA 4.031 4.031 4.178 -0.147 RESID 98 (L): CA 57.808 57.808 57.933 -0.125 RESID 98 (L): CB 42.361 42.361 41.355 1.006 RESID 98 (L): H 8.224 8.224 7.871 0.353 RESID 99 (L): N 118.616 118.616 120.675 -2.059 RESID 99 (L): HA 3.975 3.975 3.893 0.082 RESID 99 (L): CA 58.069 58.069 58.214 -0.145 RESID 99 (L): CB 42.165 42.165 41.385 0.780 RESID 99 (L): H 8.359 8.359 8.635 -0.276 RESID 100 (K): N 118.988 118.988 119.025 -0.037 RESID 100 (K): HA 3.884 3.884 3.957 -0.073 RESID 100 (K): CA 60.267 60.267 59.923 0.343 RESID 100 (K): CB 32.171 32.171 32.055 0.116 RESID 100 (K): H 7.566 7.566 7.695 -0.129 RESID 101 (D): N 121.591 121.591 120.941 0.650 RESID 101 (D): HA 4.397 4.397 4.505 -0.108 RESID 101 (D): CA 57.696 57.696 57.005 0.691 RESID 101 (D): CB 40.405 40.405 40.960 -0.555 RESID 101 (D): H 7.743 7.743 7.699 0.044 RESID 102 (L): N 123.215 123.215 120.753 2.462 RESID 102 (L): HA 3.850 3.850 3.889 -0.039 RESID 102 (L): CA 59.841 59.841 58.034 1.807 RESID 102 (L): CB 42.572 42.572 41.794 0.777 RESID 102 (L): H 8.760 8.760 8.484 0.276 RESID 103 (K): N 119.648 119.648 119.592 0.056 RESID 103 (K): HA 4.068 4.068 4.062 0.006 RESID 103 (K): CA 58.792 58.792 58.903 -0.111 RESID 103 (K): CB 31.132 31.132 32.171 -1.039 RESID 103 (K): H 8.883 8.883 7.834 1.049 RESID 104 (A): N 122.844 122.844 121.420 1.424 RESID 104 (A): HA 4.160 4.160 4.136 0.024 RESID 104 (A): CA 55.300 55.300 54.810 0.490 RESID 104 (A): CB 18.020 18.020 18.167 -0.147 RESID 104 (A): H 7.721 7.721 7.615 0.106 RESID 105 (L): N 120.380 120.380 118.882 1.498 RESID 105 (L): HA 3.992 3.992 4.001 -0.009 RESID 105 (L): CA 58.186 58.186 58.331 -0.145 RESID 105 (L): CB 42.804 42.804 41.122 1.682 RESID 105 (L): H 7.762 7.762 8.256 -0.494 RESID 106 (Q): N 118.781 118.781 119.339 -0.558 RESID 106 (Q): HA 3.585 3.585 3.890 -0.305 RESID 106 (Q): CA 59.977 59.977 59.375 0.602 RESID 106 (Q): CB 29.627 29.627 28.546 1.081 RESID 106 (Q): H 8.658 8.658 7.962 0.696 RESID 107 (K): N 118.977 118.977 118.879 0.098 RESID 107 (K): HA 3.948 3.948 4.095 -0.147 RESID 107 (K): CA 59.495 59.495 58.483 1.012 RESID 107 (K): CB 32.423 32.423 31.686 0.737 RESID 107 (K): H 7.786 7.786 7.693 0.093 RESID 108 (R): N 117.470 117.470 120.001 -2.531 RESID 108 (R): HA 4.003 4.003 4.080 -0.077 RESID 108 (R): CA 59.582 59.582 59.536 0.046 RESID 108 (R): CB 31.628 31.628 30.313 1.315 RESID 108 (R): H 7.469 7.469 7.643 -0.174 RESID 109 (V): N 117.865 117.865 120.682 -2.817 RESID 109 (V): HA 3.482 3.482 3.693 -0.211 RESID 109 (V): CA 66.611 66.611 66.333 0.278 RESID 109 (V): CB 32.211 32.211 31.506 0.705 RESID 109 (V): H 8.084 8.084 8.611 -0.527 RESID 110 (Q): N 119.617 119.617 118.180 1.437 RESID 110 (Q): HA 3.876 3.876 3.974 -0.098 RESID 110 (Q): CA 59.234 59.234 59.115 0.119 RESID 110 (Q): CB 29.024 29.024 28.426 0.598 RESID 110 (Q): H 8.512 8.512 8.387 0.125 RESID 111 (D): N 117.490 117.490 118.524 -1.034 RESID 111 (D): HA 4.491 4.491 4.582 -0.090 RESID 111 (D): CA 55.281 55.281 55.807 -0.526 RESID 111 (D): CB 40.835 40.835 41.758 -0.923 RESID 111 (D): H 8.194 8.194 7.712 0.482 RESID 112 (S): N 116.625 116.625 113.227 3.398 RESID 112 (S): HA 4.288 4.288 4.017 0.271 RESID 112 (S): CA 59.770 59.770 60.616 -0.846 RESID 112 (S): CB 63.990 63.990 62.428 1.562 RESID 112 (S): H 7.479 7.479 8.519 -1.040 N HA C CA CB H RESID 20 (A): 2.171 0.293 ----- 0.096 0.853 -0.059 RESID 21 (T): -1.521 0.425 ----- -0.043 1.055 -0.204 RESID 22 (Q): 3.094 -0.151 ----- -0.401 -0.340 0.264 RESID 23 (R): -0.408 0.003 ----- -0.506 -0.242 0.460 RESID 24 (F): 2.439 ----- ----- ----- ----- 0.701 RESID 25 (H): ----- -0.292 ----- 2.079 -1.305 ----- RESID 26 (E): -0.748 -0.173 ----- -0.454 0.169 -0.520 RESID 27 (I): 3.695 0.219 ----- -2.004 -0.434 -0.091 RESID 28 (E): 1.060 -0.166 ----- 0.627 0.480 0.259 RESID 29 (K): -1.102 -0.149 ----- 0.245 0.191 -0.684 RESID 30 (F): 2.726 0.118 ----- -0.785 0.335 0.018 RESID 31 (L): -0.412 -0.287 ----- -1.021 0.014 0.690 RESID 32 (L): 2.975 -0.122 ----- 0.366 1.065 0.083 RESID 33 (H): -1.134 0.087 ----- -0.079 -0.103 -0.513 RESID 34 (I): -1.224 0.142 ----- -1.715 -0.698 -0.175 RESID 35 (T): 1.372 0.251 ----- 1.330 -0.035 -0.089 RESID 36 (H): -1.683 0.192 ----- -1.416 -0.248 -0.786 RESID 37 (E): -0.149 0.052 ----- 0.447 0.522 -0.498 RESID 38 (V): 3.678 -0.192 ----- 0.639 -0.100 0.668 RESID 39 (D): -0.140 -0.302 ----- 0.272 0.164 0.257 RESID 40 (D): -1.549 0.002 ----- -0.194 0.172 -0.234 RESID 41 (L): 5.867 -0.126 ----- -0.216 0.763 -0.220 RESID 42 (E): -2.493 -0.103 ----- -0.293 0.118 -0.204 RESID 43 (K): 1.905 -0.120 ----- 0.826 0.942 -0.128 RESID 44 (T): -2.402 -0.157 ----- -0.916 0.476 0.492 RESID 45 (G): 4.972 ----- ----- 0.723 ----- 0.483 RESID 46 (N): 0.186 0.070 ----- 0.661 1.936 -0.786 RESID 47 (K): 8.284 -0.168 ----- 0.780 -0.046 0.163 RESID 48 (D): 9.523 -0.296 ----- 3.409 -0.433 0.265 RESID 49 (E): 0.730 0.382 ----- ----- ----- -0.569 RESID 50 (K): -0.341 -0.327 ----- 1.391 1.039 -0.047 RESID 51 (A): -2.267 -0.140 ----- 0.377 0.059 -0.701 RESID 52 (R): 0.629 1.796 ----- 0.823 -0.075 -0.069 RESID 53 (L): 0.231 -0.478 ----- 0.594 0.969 0.036 RESID 54 (L): -2.522 0.199 ----- 0.605 -0.040 0.470 RESID 55 (R): 2.896 -0.046 ----- 2.507 0.845 -0.099 RESID 56 (E): -1.832 -0.083 ----- -0.152 0.383 0.619 RESID 57 (L): 2.932 -0.134 ----- 0.527 0.780 0.792 RESID 58 (T): 0.335 0.541 ----- -0.131 0.505 0.366 RESID 59 (V): 2.399 0.228 ----- -0.089 ----- -0.345 RESID 60 (S): 2.552 3.167 ----- 2.550 ----- 0.191 RESID 61 (E): 3.119 -0.258 ----- 1.438 0.316 0.393 RESID 62 (A): -1.452 0.055 ----- 0.214 -0.318 0.215 RESID 63 (F): 1.935 0.124 ----- 2.705 1.845 0.731 RESID 64 (I): 2.981 0.340 ----- 1.946 1.855 0.795 RESID 65 (E): 0.600 0.651 ----- -0.180 0.317 1.187 RESID 66 (G): 1.087 ----- ----- 0.441 ----- -0.115 RESID 67 (S): 0.885 0.030 ----- 0.534 0.445 -0.558 RESID 68 (R): -0.192 -0.304 ----- 1.372 0.577 0.621 RESID 69 (G): 18.169 ----- ----- 0.466 ----- -0.001 RESID 70 (Y): -0.234 -0.069 ----- -0.332 -0.698 -0.298 RESID 71 (F): -0.740 -0.277 ----- -0.343 0.705 0.374 RESID 72 (Q): -2.877 -0.170 ----- 0.587 0.202 0.576 RESID 73 (R): 1.248 -0.231 ----- 2.015 0.126 0.110 RESID 74 (E): -0.717 -0.285 ----- -0.285 0.732 -0.312 RESID 75 (L): -3.946 -0.098 ----- -1.043 0.262 -0.074 RESID 76 (K): 0.167 -0.101 ----- 0.695 0.929 -0.824 RESID 77 (R): 0.348 0.083 ----- -1.197 1.458 -0.481 RESID 78 (T): 3.957 0.312 ----- -1.934 1.374 0.528 RESID 79 (D): 0.700 -0.256 ----- -1.365 -1.325 -0.078 RESID 80 (L): 4.117 -0.818 ----- 1.329 -1.768 -0.296 RESID 81 (D): 3.563 -0.386 ----- 1.307 -1.597 0.719 RESID 82 (L): 1.658 -0.251 ----- 0.640 0.274 0.031 RESID 83 (L): -0.539 0.079 ----- -0.374 0.201 0.381 RESID 84 (E): 2.105 0.213 ----- -0.973 1.065 -0.801 RESID 85 (K): -0.616 -0.067 ----- 1.588 0.462 -0.068 RESID 86 (F): -1.645 0.212 ----- -0.428 -0.203 -0.413 RESID 87 (N): 0.629 0.028 ----- 0.172 -0.095 0.952 RESID 88 (F): 2.160 0.872 ----- 1.000 0.495 1.333 RESID 89 (E): 0.786 -0.044 ----- 1.450 0.155 0.069 RESID 90 (A): 1.305 0.190 ----- 0.346 0.126 0.424 RESID 91 (A): 1.649 -0.084 ----- 0.829 -0.619 -0.207 RESID 92 (L): 0.199 -0.145 ----- 0.227 0.407 -0.246 RESID 93 (A): -0.252 0.018 ----- 0.022 -0.202 -0.186 RESID 94 (T): 1.711 0.147 ----- 1.045 0.235 0.455 RESID 95 (G): -0.148 ----- ----- 1.177 ----- -0.334 RESID 96 (D): -1.353 -0.162 ----- 0.049 -0.036 0.355 RESID 97 (L): 3.077 -0.058 ----- 0.679 -0.280 -0.172 RESID 98 (L): 1.963 -0.147 ----- -0.125 1.006 0.353 RESID 99 (L): -2.059 0.082 ----- -0.145 0.780 -0.276 RESID 100 (K): -0.037 -0.073 ----- 0.343 0.116 -0.129 RESID 101 (D): 0.650 -0.108 ----- 0.691 -0.555 0.044 RESID 102 (L): 2.462 -0.039 ----- 1.807 0.777 0.276 RESID 103 (K): 0.056 0.006 ----- -0.111 -1.039 1.049 RESID 104 (A): 1.424 0.024 ----- 0.490 -0.147 0.106 RESID 105 (L): 1.498 -0.009 ----- -0.145 1.682 -0.494 RESID 106 (Q): -0.558 -0.305 ----- 0.602 1.081 0.696 RESID 107 (K): 0.098 -0.147 ----- 1.012 0.737 0.093 RESID 108 (R): -2.531 -0.077 ----- 0.046 1.315 -0.174 RESID 109 (V): -2.817 -0.211 ----- 0.278 0.705 -0.527 RESID 110 (Q): 1.437 -0.098 ----- 0.119 0.598 0.125 RESID 111 (D): -1.034 -0.090 ----- -0.526 -0.923 0.482 RESID 112 (S): 3.398 0.271 ----- -0.846 1.562 -1.040 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 92 Average Difference: -1.001 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 97 Average Difference: -0.023 +/- 0.441 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: 1.100 ppm Count: 92 Average Difference: -0.299 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.800 ppm Count: 86 Average Difference: -0.301 +/- 0.745 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 92 Average Difference: -0.061 +/- 0.484 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.158 0.064 RESID 19 (T): CA 63.013 63.013 65.369 -2.356 RESID 19 (T): CB 69.504 69.504 68.482 1.022 RESID 20 (A): N 125.065 125.065 124.365 0.700 RESID 20 (A): HA 4.150 4.150 3.984 0.166 RESID 20 (A): CA 54.956 54.956 54.923 0.033 RESID 20 (A): CB 18.997 18.997 18.127 0.870 RESID 20 (A): H 8.404 8.404 8.392 0.012 RESID 21 (T): N 109.840 109.840 111.517 -1.677 RESID 21 (T): HA 4.235 4.235 3.986 0.249 RESID 21 (T): CA 64.668 64.668 64.725 -0.057 RESID 21 (T): CB 68.923 68.923 68.154 0.769 RESID 21 (T): H 7.910 7.910 8.026 -0.116 RESID 22 (Q): N 122.037 122.037 119.860 2.177 RESID 22 (Q): HA 4.051 4.051 3.927 0.124 RESID 22 (Q): CA 58.164 58.164 58.667 -0.503 RESID 22 (Q): CB 28.557 28.557 28.744 -0.187 RESID 22 (Q): H 7.953 7.953 7.846 0.107 RESID 23 (R): N 118.944 118.944 119.739 -0.795 RESID 23 (R): HA 4.106 4.106 4.090 0.016 RESID 23 (R): CA 58.092 58.092 58.359 -0.267 RESID 23 (R): CB 30.147 30.147 30.083 0.064 RESID 23 (R): H 7.922 7.922 7.346 0.576 RESID 24 (F): N 116.543 116.543 115.344 1.199 RESID 24 (F): H 8.276 8.276 7.660 0.616 RESID 25 (H): HA 4.495 4.495 4.726 -0.231 RESID 25 (H): CA 60.020 60.020 58.135 1.885 RESID 25 (H): CB 30.052 30.052 30.970 -0.918 RESID 26 (E): N 118.298 118.298 119.647 -1.349 RESID 26 (E): HA 3.990 3.990 4.111 -0.121 RESID 26 (E): CA 59.378 59.378 60.037 -0.659 RESID 26 (E): CB 29.312 29.312 29.411 -0.099 RESID 26 (E): H 8.148 8.148 8.667 -0.519 RESID 27 (I): N 121.761 121.761 117.296 4.465 RESID 27 (I): HA 3.964 3.964 3.730 0.234 RESID 27 (I): CA 63.463 63.463 64.217 -0.754 RESID 27 (I): CB 37.250 37.250 36.728 0.522 RESID 27 (I): H 8.165 8.165 8.260 -0.095 RESID 28 (E): N 122.042 122.042 121.221 0.821 RESID 28 (E): HA 3.837 3.837 4.032 -0.195 RESID 28 (E): CA 60.628 60.628 60.246 0.382 RESID 28 (E): CB 30.006 30.006 29.309 0.697 RESID 28 (E): H 8.541 8.541 8.353 0.188 RESID 29 (K): N 117.967 117.967 119.344 -1.377 RESID 29 (K): HA 3.942 3.942 3.993 -0.051 RESID 29 (K): CA 59.741 59.741 59.486 0.255 RESID 29 (K): CB 32.452 32.452 32.236 0.216 RESID 29 (K): H 7.517 7.517 7.993 -0.476 RESID 30 (F): N 122.144 122.144 119.764 2.380 RESID 30 (F): HA 4.429 4.429 4.310 0.119 RESID 30 (F): CA 60.787 60.787 61.178 -0.391 RESID 30 (F): CB 39.211 39.211 38.684 0.527 RESID 30 (F): H 8.066 8.066 8.058 0.008 RESID 31 (L): N 119.404 119.404 120.377 -0.973 RESID 31 (L): HA 3.734 3.734 3.908 -0.174 RESID 31 (L): CA 57.764 57.764 58.652 -0.888 RESID 31 (L): CB 41.436 41.436 41.828 -0.392 RESID 31 (L): H 8.739 8.739 7.984 0.755 RESID 32 (L): N 121.073 121.073 118.096 2.977 RESID 32 (L): HA 3.960 3.960 3.935 0.025 RESID 32 (L): CA 58.332 58.332 57.934 0.399 RESID 32 (L): CB 41.962 41.962 40.916 1.046 RESID 32 (L): H 7.736 7.736 7.592 0.144 RESID 33 (H): N 118.629 118.629 118.751 -0.122 RESID 33 (H): HA 4.346 4.346 4.279 0.067 RESID 33 (H): CA 59.645 59.645 59.939 -0.294 RESID 33 (H): CB 30.301 30.301 30.475 -0.174 RESID 33 (H): H 7.681 7.681 7.854 -0.173 RESID 34 (I): N 118.602 118.602 120.779 -2.177 RESID 34 (I): HA 3.805 3.805 3.882 -0.077 RESID 34 (I): CA 63.507 63.507 65.071 -1.564 RESID 34 (I): CB 37.445 37.445 38.244 -0.799 RESID 34 (I): H 8.502 8.502 8.747 -0.245 RESID 35 (T): N 117.776 117.776 116.332 1.444 RESID 35 (T): HA 4.116 4.116 3.900 0.216 RESID 35 (T): CA 68.694 68.694 67.248 1.446 RESID 35 (T): CB 68.694 68.694 68.697 -0.003 RESID 35 (T): H 7.726 7.726 7.808 -0.082 RESID 36 (H): N 118.130 118.130 119.881 -1.751 RESID 36 (H): HA 4.401 4.401 4.227 0.174 RESID 36 (H): CA 58.786 58.786 58.222 0.563 RESID 36 (H): CB 29.070 29.070 29.231 -0.161 RESID 36 (H): H 7.177 7.177 7.981 -0.804 RESID 37 (E): N 119.301 119.301 119.140 0.161 RESID 37 (E): HA 4.050 4.050 3.951 0.099 RESID 37 (E): CA 59.557 59.557 59.453 0.104 RESID 37 (E): CB 30.056 30.056 29.398 0.658 RESID 37 (E): H 7.335 7.335 8.041 -0.706 RESID 38 (V): N 122.744 122.744 119.337 3.407 RESID 38 (V): HA 3.422 3.422 3.643 -0.221 RESID 38 (V): CA 67.049 67.049 66.618 0.432 RESID 38 (V): CB 31.373 31.373 31.754 -0.381 RESID 38 (V): H 8.385 8.385 7.405 0.980 RESID 39 (D): N 120.471 120.471 120.657 -0.186 RESID 39 (D): HA 4.147 4.147 4.381 -0.234 RESID 39 (D): CA 57.726 57.726 57.712 0.014 RESID 39 (D): CB 40.387 40.387 40.423 -0.036 RESID 39 (D): H 8.054 8.054 7.769 0.285 RESID 40 (D): N 118.541 118.541 119.920 -1.379 RESID 40 (D): HA 4.420 4.420 4.345 0.075 RESID 40 (D): CA 57.487 57.487 57.392 0.095 RESID 40 (D): CB 41.174 41.174 40.884 0.290 RESID 40 (D): H 7.587 7.587 8.059 -0.472 RESID 41 (L): N 123.241 123.241 117.145 6.096 RESID 41 (L): HA 4.168 4.168 4.186 -0.018 RESID 41 (L): CA 57.707 57.707 58.160 -0.452 RESID 41 (L): CB 41.909 41.909 41.253 0.656 RESID 41 (L): H 8.032 8.032 8.023 0.009 RESID 42 (E): N 117.508 117.508 119.903 -2.395 RESID 42 (E): HA 3.920 3.920 4.033 -0.113 RESID 42 (E): CA 59.082 59.082 59.324 -0.242 RESID 42 (E): CB 29.863 29.863 29.717 0.146 RESID 42 (E): H 8.010 8.010 8.234 -0.224 RESID 43 (K): N 117.032 117.032 115.525 1.507 RESID 43 (K): HA 4.243 4.243 4.346 -0.103 RESID 43 (K): CA 58.251 58.251 57.552 0.699 RESID 43 (K): CB 33.507 33.507 32.383 1.124 RESID 43 (K): H 7.596 7.596 7.701 -0.105 RESID 44 (T): N 110.288 110.288 111.923 -1.635 RESID 44 (T): HA 4.271 4.271 4.414 -0.143 RESID 44 (T): CA 62.820 62.820 63.194 -0.374 RESID 44 (T): CB 70.733 70.733 69.924 0.809 RESID 44 (T): H 8.227 8.227 7.261 0.966 RESID 45 (G): N 112.257 112.257 107.845 4.412 RESID 45 (G): CA 46.661 46.661 46.090 0.571 RESID 45 (G): H 8.727 8.727 8.207 0.520 RESID 46 (N): N 118.416 118.416 117.380 1.036 RESID 46 (N): HA 4.469 4.469 4.282 0.187 RESID 46 (N): CA 54.297 54.297 53.713 0.584 RESID 46 (N): CB 39.110 39.110 36.509 2.601 RESID 46 (N): H 7.716 7.716 8.108 -0.392 RESID 47 (K): N 126.481 126.481 118.862 7.619 RESID 47 (K): HA 3.988 3.988 4.091 -0.103 RESID 47 (K): CA 59.191 59.191 58.486 0.705 RESID 47 (K): CB 32.513 32.513 32.546 -0.033 RESID 47 (K): H 8.770 8.770 8.371 0.399 RESID 48 (D): N 121.710 121.710 115.079 6.631 RESID 48 (D): HA 4.467 4.467 4.801 -0.334 RESID 48 (D): CA 57.635 57.635 54.346 3.289 RESID 48 (D): CB 40.444 40.444 41.524 -1.080 RESID 48 (D): H 8.229 8.229 8.180 0.049 RESID 49 (E): N 121.695 121.695 120.046 1.649 RESID 49 (E): HA 4.357 4.357 4.010 0.347 RESID 49 (E): H 8.048 8.048 8.643 -0.595 RESID 50 (K): N 120.099 120.099 119.949 0.150 RESID 50 (K): HA 3.651 3.651 3.956 -0.305 RESID 50 (K): CA 60.837 60.837 60.510 0.327 RESID 50 (K): CB 32.967 32.967 31.779 1.188 RESID 50 (K): H 7.975 7.975 8.520 -0.545 RESID 51 (A): N 118.238 118.238 119.714 -1.476 RESID 51 (A): HA 3.989 3.989 4.008 -0.019 RESID 51 (A): CA 55.393 55.393 54.916 0.477 RESID 51 (A): CB 18.212 18.212 18.369 -0.157 RESID 51 (A): H 7.614 7.614 8.364 -0.750 RESID 52 (R): N 120.311 120.311 119.323 0.988 RESID 52 (R): HA 5.891 5.891 4.125 1.766 RESID 52 (R): CA 60.050 60.050 59.238 0.812 RESID 52 (R): CB 30.411 30.411 30.504 -0.093 RESID 52 (R): H 7.883 7.883 7.796 0.087 RESID 53 (L): N 119.541 119.541 119.607 -0.066 RESID 53 (L): HA 3.946 3.946 4.189 -0.243 RESID 53 (L): CA 58.489 58.489 58.439 0.050 RESID 53 (L): CB 42.442 42.442 41.184 1.258 RESID 53 (L): H 8.553 8.553 8.619 -0.066 RESID 54 (L): N 117.789 117.789 120.130 -2.341 RESID 54 (L): HA 4.065 4.065 3.884 0.181 RESID 54 (L): CA 58.642 58.642 58.003 0.639 RESID 54 (L): CB 41.319 41.319 41.342 -0.023 RESID 54 (L): H 8.341 8.341 8.303 0.038 RESID 55 (R): N 121.176 121.176 119.046 2.130 RESID 55 (R): HA 4.068 4.068 4.028 0.040 RESID 55 (R): CA 60.325 60.325 58.906 1.419 RESID 55 (R): CB 30.070 30.070 29.876 0.194 RESID 55 (R): H 7.864 7.864 7.805 0.059 RESID 56 (E): N 119.256 119.256 120.479 -1.223 RESID 56 (E): HA 4.060 4.060 4.149 -0.089 RESID 56 (E): CA 59.894 59.894 59.767 0.127 RESID 56 (E): CB 29.901 29.901 29.609 0.292 RESID 56 (E): H 8.390 8.390 7.693 0.697 RESID 57 (L): N 120.312 120.312 117.254 3.058 RESID 57 (L): HA 4.128 4.128 4.400 -0.272 RESID 57 (L): CA 58.621 58.621 57.874 0.747 RESID 57 (L): CB 42.229 42.229 41.357 0.872 RESID 57 (L): H 8.802 8.802 8.153 0.649 RESID 58 (T): N 117.791 117.791 117.560 0.231 RESID 58 (T): HA 4.341 4.341 4.118 0.223 RESID 58 (T): CA 67.542 67.542 67.209 0.333 RESID 58 (T): CB 69.157 69.157 68.709 0.448 RESID 58 (T): H 8.182 8.182 8.014 0.168 RESID 59 (V): N 123.554 123.554 120.737 2.817 RESID 59 (V): HA 3.723 3.723 3.601 0.122 RESID 59 (V): CA 66.855 66.855 65.337 1.518 RESID 59 (V): H 7.978 7.978 8.247 -0.269 RESID 60 (S): N 116.859 116.859 115.305 1.554 RESID 60 (S): HA 4.155 4.155 2.018 2.137 RESID 60 (S): CA 63.412 63.412 61.035 2.377 RESID 60 (S): H 7.715 7.715 7.670 0.045 RESID 61 (E): N 124.072 124.072 121.237 2.835 RESID 61 (E): HA 3.626 3.626 3.733 -0.107 RESID 61 (E): CA 60.502 60.502 59.080 1.422 RESID 61 (E): CB 29.794 29.794 29.516 0.278 RESID 61 (E): H 8.517 8.517 8.219 0.298 RESID 62 (A): N 120.467 120.467 122.064 -1.597 RESID 62 (A): HA 4.149 4.149 4.093 0.056 RESID 62 (A): CA 55.226 55.226 55.019 0.207 RESID 62 (A): CB 17.845 17.845 18.246 -0.401 RESID 62 (A): H 7.853 7.853 7.568 0.285 RESID 63 (F): N 119.936 119.936 116.106 3.830 RESID 63 (F): HA 4.265 4.265 4.285 -0.020 RESID 63 (F): CA 61.536 61.536 58.400 3.136 RESID 63 (F): CB 39.192 39.192 37.596 1.596 RESID 63 (F): H 7.946 7.946 6.992 0.954 RESID 64 (I): N 122.630 122.630 121.092 1.538 RESID 64 (I): HA 3.620 3.620 3.710 -0.090 RESID 64 (I): CA 66.358 66.358 63.878 2.480 RESID 64 (I): CB 38.381 38.381 37.184 1.197 RESID 64 (I): H 8.595 8.595 8.266 0.329 RESID 65 (E): N 120.257 120.257 119.772 0.485 RESID 65 (E): HA 4.589 4.589 4.052 0.537 RESID 65 (E): CA 59.356 59.356 59.346 0.010 RESID 65 (E): CB 29.601 29.601 28.730 0.871 RESID 65 (E): H 9.078 9.078 8.336 0.742 RESID 66 (G): N 108.368 108.368 107.907 0.461 RESID 66 (G): CA 47.153 47.153 46.611 0.541 RESID 66 (G): H 8.379 8.379 8.189 0.190 RESID 67 (S): N 119.358 119.358 117.604 1.754 RESID 67 (S): HA 3.988 3.988 4.104 -0.116 RESID 67 (S): CA 62.501 62.501 61.111 1.390 RESID 67 (S): CB 63.441 63.441 62.994 0.447 RESID 67 (S): H 7.694 7.694 8.040 -0.346 RESID 68 (R): N 121.212 121.212 120.905 0.307 RESID 68 (R): HA 3.908 3.908 4.149 -0.241 RESID 68 (R): CA 61.041 61.041 59.741 1.300 RESID 68 (R): CB 30.757 30.757 30.122 0.635 RESID 68 (R): H 8.684 8.684 7.850 0.834 RESID 69 (G): N 124.556 124.556 106.563 17.993 RESID 69 (G): CA 47.263 47.263 46.828 0.435 RESID 69 (G): H 8.068 8.068 7.986 0.082 RESID 70 (Y): N 123.123 123.123 122.811 0.312 RESID 70 (Y): HA 4.069 4.069 4.165 -0.096 RESID 70 (Y): CA 60.820 60.820 61.270 -0.450 RESID 70 (Y): CB 37.747 37.747 38.465 -0.718 RESID 70 (Y): H 7.337 7.337 7.730 -0.393 RESID 71 (F): N 117.809 117.809 118.343 -0.534 RESID 71 (F): HA 3.667 3.667 4.045 -0.378 RESID 71 (F): CA 60.489 60.489 60.021 0.468 RESID 71 (F): CB 38.749 38.749 37.785 0.964 RESID 71 (F): H 7.965 7.965 7.284 0.681 RESID 72 (Q): N 115.519 115.519 118.525 -3.006 RESID 72 (Q): HA 3.858 3.858 4.095 -0.237 RESID 72 (Q): CA 59.608 59.608 59.326 0.282 RESID 72 (Q): CB 28.996 28.996 28.628 0.368 RESID 72 (Q): H 8.522 8.522 7.820 0.702 RESID 73 (R): N 118.947 118.947 117.740 1.207 RESID 73 (R): HA 3.872 3.872 4.123 -0.251 RESID 73 (R): CA 59.921 59.921 57.242 2.679 RESID 73 (R): CB 30.086 30.086 29.395 0.691 RESID 73 (R): H 7.677 7.677 7.704 -0.027 RESID 74 (E): N 121.204 121.204 121.828 -0.624 RESID 74 (E): HA 3.682 3.682 3.981 -0.299 RESID 74 (E): CA 58.934 58.934 59.041 -0.107 RESID 74 (E): CB 29.693 29.693 28.906 0.787 RESID 74 (E): H 7.897 7.897 8.237 -0.340 RESID 75 (L): N 115.348 115.348 118.828 -3.480 RESID 75 (L): HA 4.060 4.060 4.166 -0.106 RESID 75 (L): CA 56.894 56.894 57.401 -0.507 RESID 75 (L): CB 42.330 42.330 42.221 0.109 RESID 75 (L): H 7.746 7.746 7.656 0.090 RESID 76 (K): N 117.429 117.429 116.548 0.881 RESID 76 (K): HA 4.200 4.200 4.306 -0.106 RESID 76 (K): CA 56.608 56.608 56.846 -0.238 RESID 76 (K): CB 32.883 32.883 32.164 0.719 RESID 76 (K): H 7.233 7.233 7.758 -0.525 RESID 77 (R): N 120.555 120.555 119.122 1.433 RESID 77 (R): HA 4.126 4.126 4.069 0.057 RESID 77 (R): CA 57.699 57.699 58.526 -0.827 RESID 77 (R): CB 31.798 31.798 30.419 1.379 RESID 77 (R): H 7.701 7.701 7.824 -0.123 RESID 78 (T): N 111.768 111.768 107.591 4.177 RESID 78 (T): HA 4.414 4.414 4.105 0.309 RESID 78 (T): CA 62.557 62.557 64.364 -1.807 RESID 78 (T): CB 69.221 69.221 67.645 1.576 RESID 78 (T): H 8.638 8.638 8.200 0.438 RESID 79 (D): N 120.616 120.616 120.122 0.494 RESID 79 (D): HA 4.632 4.632 4.876 -0.244 RESID 79 (D): CA 52.962 52.962 54.220 -1.258 RESID 79 (D): CB 40.246 40.246 41.401 -1.155 RESID 79 (D): H 8.465 8.465 8.489 -0.024 RESID 80 (L): N 120.063 120.063 117.163 2.900 RESID 80 (L): HA 4.245 4.245 4.805 -0.560 RESID 80 (L): CA 55.212 55.212 54.449 0.763 RESID 80 (L): CB 43.795 43.795 45.333 -1.538 RESID 80 (L): H 7.157 7.157 7.580 -0.423 RESID 81 (D): N 125.396 125.396 122.275 3.121 RESID 81 (D): HA 4.569 4.569 4.874 -0.305 RESID 81 (D): CA 53.977 53.977 52.592 1.385 RESID 81 (D): CB 42.800 42.800 43.834 -1.034 RESID 81 (D): H 8.926 8.926 8.328 0.598 RESID 82 (L): N 122.508 122.508 121.785 0.723 RESID 82 (L): HA 3.838 3.838 4.233 -0.395 RESID 82 (L): CA 58.821 58.821 57.489 1.333 RESID 82 (L): CB 42.195 42.195 42.165 0.030 RESID 82 (L): H 8.281 8.281 8.293 -0.012 RESID 83 (L): N 119.413 119.413 120.743 -1.330 RESID 83 (L): HA 4.072 4.072 4.015 0.057 RESID 83 (L): CA 58.028 58.028 58.116 -0.088 RESID 83 (L): CB 41.351 41.351 40.312 1.039 RESID 83 (L): H 8.149 8.149 8.002 0.147 RESID 84 (E): N 119.941 119.941 118.289 1.652 RESID 84 (E): HA 3.846 3.846 3.764 0.082 RESID 84 (E): CA 58.523 58.523 59.389 -0.866 RESID 84 (E): CB 30.212 30.212 29.351 0.861 RESID 84 (E): H 7.725 7.725 8.528 -0.803 RESID 85 (K): N 119.400 119.400 119.642 -0.242 RESID 85 (K): HA 3.801 3.801 3.921 -0.120 RESID 85 (K): CA 60.820 60.820 59.343 1.476 RESID 85 (K): CB 32.915 32.915 32.324 0.591 RESID 85 (K): H 8.117 8.117 8.310 -0.193 RESID 86 (F): N 117.969 117.969 119.249 -1.280 RESID 86 (F): HA 4.289 4.289 4.085 0.204 RESID 86 (F): CA 60.869 60.869 61.381 -0.512 RESID 86 (F): CB 38.755 38.755 38.543 0.212 RESID 86 (F): H 7.975 7.975 8.195 -0.220 RESID 87 (N): N 118.904 118.904 118.273 0.631 RESID 87 (N): HA 4.361 4.361 4.349 0.012 RESID 87 (N): CA 56.268 56.268 56.513 -0.244 RESID 87 (N): CB 38.098 38.098 38.637 -0.539 RESID 87 (N): H 8.259 8.259 7.312 0.947 RESID 88 (F): N 121.068 121.068 118.539 2.529 RESID 88 (F): HA 4.266 4.266 3.296 0.970 RESID 88 (F): CA 59.787 59.787 58.854 0.933 RESID 88 (F): CB 38.030 38.030 37.285 0.744 RESID 88 (F): H 8.618 8.618 7.309 1.309 RESID 89 (E): N 120.500 120.500 119.430 1.070 RESID 89 (E): HA 3.853 3.853 3.938 -0.085 RESID 89 (E): CA 60.497 60.497 59.460 1.037 RESID 89 (E): CB 29.511 29.511 29.066 0.445 RESID 89 (E): H 8.709 8.709 8.699 0.010 RESID 90 (A): N 123.117 123.117 122.018 1.099 RESID 90 (A): HA 4.038 4.038 4.098 -0.060 RESID 90 (A): CA 55.001 55.001 54.807 0.194 RESID 90 (A): CB 17.948 17.948 18.085 -0.137 RESID 90 (A): H 8.158 8.158 7.965 0.193 RESID 91 (A): N 122.919 122.919 121.237 1.682 RESID 91 (A): HA 3.951 3.951 4.186 -0.235 RESID 91 (A): CA 55.279 55.279 54.599 0.680 RESID 91 (A): CB 17.666 17.666 18.342 -0.676 RESID 91 (A): H 7.841 7.841 8.105 -0.264 RESID 92 (L): N 119.956 119.956 119.745 0.211 RESID 92 (L): HA 4.047 4.047 4.118 -0.071 RESID 92 (L): CA 58.459 58.459 58.187 0.272 RESID 92 (L): CB 42.159 42.159 41.837 0.323 RESID 92 (L): H 8.091 8.091 8.384 -0.293 RESID 93 (A): N 120.763 120.763 120.855 -0.092 RESID 93 (A): HA 4.130 4.130 4.121 0.009 RESID 93 (A): CA 55.404 55.404 55.314 0.090 RESID 93 (A): CB 17.870 17.870 18.163 -0.293 RESID 93 (A): H 7.774 7.774 7.927 -0.153 RESID 94 (T): N 117.510 117.510 116.727 0.783 RESID 94 (T): HA 4.234 4.234 4.046 0.188 RESID 94 (T): CA 67.364 67.364 68.006 -0.642 RESID 94 (T): CB 68.779 68.779 68.726 0.053 RESID 94 (T): H 8.188 8.188 7.835 0.353 RESID 95 (G): N 110.009 110.009 109.632 0.377 RESID 95 (G): CA 48.150 48.150 46.615 1.535 RESID 95 (G): H 8.547 8.547 8.825 -0.278 RESID 96 (D): N 121.634 121.634 122.613 -0.979 RESID 96 (D): HA 4.268 4.268 4.441 -0.173 RESID 96 (D): CA 57.936 57.936 56.954 0.982 RESID 96 (D): CB 40.640 40.640 40.806 -0.166 RESID 96 (D): H 8.548 8.548 8.121 0.427 RESID 97 (L): N 122.599 122.599 119.658 2.941 RESID 97 (L): HA 4.008 4.008 4.052 -0.044 RESID 97 (L): CA 58.442 58.442 57.670 0.771 RESID 97 (L): CB 41.929 41.929 42.246 -0.317 RESID 97 (L): H 7.618 7.618 7.623 -0.005 RESID 98 (L): N 119.913 119.913 117.874 2.039 RESID 98 (L): HA 4.031 4.031 4.138 -0.107 RESID 98 (L): CA 57.808 57.808 58.067 -0.259 RESID 98 (L): CB 42.361 42.361 41.280 1.081 RESID 98 (L): H 8.224 8.224 7.907 0.317 RESID 99 (L): N 118.616 118.616 120.602 -1.986 RESID 99 (L): HA 3.975 3.975 3.852 0.123 RESID 99 (L): CA 58.069 58.069 57.911 0.158 RESID 99 (L): CB 42.165 42.165 41.609 0.556 RESID 99 (L): H 8.359 8.359 8.574 -0.215 RESID 100 (K): N 118.988 118.988 118.976 0.012 RESID 100 (K): HA 3.884 3.884 3.943 -0.059 RESID 100 (K): CA 60.267 60.267 60.105 0.162 RESID 100 (K): CB 32.171 32.171 32.153 0.018 RESID 100 (K): H 7.566 7.566 7.763 -0.197 RESID 101 (D): N 121.591 121.591 120.921 0.670 RESID 101 (D): HA 4.397 4.397 4.495 -0.098 RESID 101 (D): CA 57.696 57.696 56.925 0.771 RESID 101 (D): CB 40.405 40.405 40.878 -0.473 RESID 101 (D): H 7.743 7.743 7.866 -0.123 RESID 102 (L): N 123.215 123.215 120.178 3.037 RESID 102 (L): HA 3.850 3.850 3.902 -0.052 RESID 102 (L): CA 59.841 59.841 58.419 1.422 RESID 102 (L): CB 42.572 42.572 41.745 0.827 RESID 102 (L): H 8.760 8.760 8.382 0.378 RESID 103 (K): N 119.648 119.648 118.395 1.253 RESID 103 (K): HA 4.068 4.068 4.030 0.038 RESID 103 (K): CA 58.792 58.792 58.870 -0.077 RESID 103 (K): CB 31.132 31.132 31.295 -0.163 RESID 103 (K): H 8.883 8.883 7.846 1.037 RESID 104 (A): N 122.844 122.844 121.707 1.137 RESID 104 (A): HA 4.160 4.160 4.195 -0.035 RESID 104 (A): CA 55.300 55.300 54.683 0.617 RESID 104 (A): CB 18.020 18.020 18.194 -0.174 RESID 104 (A): H 7.721 7.721 7.697 0.024 RESID 105 (L): N 120.380 120.380 118.921 1.459 RESID 105 (L): HA 3.992 3.992 4.000 -0.008 RESID 105 (L): CA 58.186 58.186 58.235 -0.049 RESID 105 (L): CB 42.804 42.804 41.053 1.751 RESID 105 (L): H 7.762 7.762 8.127 -0.365 RESID 106 (Q): N 118.781 118.781 119.577 -0.796 RESID 106 (Q): HA 3.585 3.585 3.911 -0.326 RESID 106 (Q): CA 59.977 59.977 59.441 0.536 RESID 106 (Q): CB 29.627 29.627 28.537 1.090 RESID 106 (Q): H 8.658 8.658 7.968 0.690 RESID 107 (K): N 118.977 118.977 118.970 0.007 RESID 107 (K): HA 3.948 3.948 4.088 -0.140 RESID 107 (K): CA 59.495 59.495 58.390 1.105 RESID 107 (K): CB 32.423 32.423 31.799 0.624 RESID 107 (K): H 7.786 7.786 7.686 0.100 RESID 108 (R): N 117.470 117.470 120.003 -2.533 RESID 108 (R): HA 4.003 4.003 4.069 -0.066 RESID 108 (R): CA 59.582 59.582 59.860 -0.278 RESID 108 (R): CB 31.628 31.628 30.325 1.303 RESID 108 (R): H 7.469 7.469 7.605 -0.136 RESID 109 (V): N 117.865 117.865 120.298 -2.433 RESID 109 (V): HA 3.482 3.482 3.733 -0.251 RESID 109 (V): CA 66.611 66.611 65.816 0.796 RESID 109 (V): CB 32.211 32.211 31.724 0.486 RESID 109 (V): H 8.084 8.084 8.531 -0.447 RESID 110 (Q): N 119.617 119.617 119.424 0.193 RESID 110 (Q): HA 3.876 3.876 4.100 -0.224 RESID 110 (Q): CA 59.234 59.234 58.519 0.715 RESID 110 (Q): CB 29.024 29.024 28.597 0.427 RESID 110 (Q): H 8.512 8.512 8.286 0.226 RESID 111 (D): N 117.490 117.490 118.343 -0.853 RESID 111 (D): HA 4.491 4.491 4.654 -0.163 RESID 111 (D): CA 55.281 55.281 55.720 -0.439 RESID 111 (D): CB 40.835 40.835 42.187 -1.352 RESID 111 (D): H 8.194 8.194 7.913 0.281 RESID 112 (S): N 116.625 116.625 111.551 5.074 RESID 112 (S): HA 4.288 4.288 4.115 0.173 RESID 112 (S): CA 59.770 59.770 60.681 -0.910 RESID 112 (S): CB 63.990 63.990 62.085 1.905 RESID 112 (S): H 7.479 7.479 8.545 -1.066 N HA C CA CB H RESID 20 (A): 0.700 0.166 ----- 0.033 0.870 0.012 RESID 21 (T): -1.677 0.249 ----- -0.057 0.769 -0.116 RESID 22 (Q): 2.177 0.124 ----- -0.503 -0.187 0.107 RESID 23 (R): -0.795 0.016 ----- -0.267 0.064 0.576 RESID 24 (F): 1.199 ----- ----- ----- ----- 0.616 RESID 25 (H): ----- -0.231 ----- 1.885 -0.918 ----- RESID 26 (E): -1.349 -0.121 ----- -0.659 -0.099 -0.519 RESID 27 (I): 4.465 0.234 ----- -0.754 0.522 -0.095 RESID 28 (E): 0.821 -0.195 ----- 0.382 0.697 0.188 RESID 29 (K): -1.377 -0.051 ----- 0.255 0.216 -0.476 RESID 30 (F): 2.380 0.119 ----- -0.391 0.527 0.008 RESID 31 (L): -0.973 -0.174 ----- -0.888 -0.392 0.755 RESID 32 (L): 2.977 0.025 ----- 0.399 1.046 0.144 RESID 33 (H): -0.122 0.067 ----- -0.294 -0.174 -0.173 RESID 34 (I): -2.177 -0.077 ----- -1.564 -0.799 -0.245 RESID 35 (T): 1.444 0.216 ----- 1.446 -0.003 -0.082 RESID 36 (H): -1.751 0.174 ----- 0.563 -0.161 -0.804 RESID 37 (E): 0.161 0.099 ----- 0.104 0.658 -0.706 RESID 38 (V): 3.407 -0.221 ----- 0.432 -0.381 0.980 RESID 39 (D): -0.186 -0.234 ----- 0.014 -0.036 0.285 RESID 40 (D): -1.379 0.075 ----- 0.095 0.290 -0.472 RESID 41 (L): 6.096 -0.018 ----- -0.452 0.656 0.009 RESID 42 (E): -2.395 -0.113 ----- -0.242 0.146 -0.224 RESID 43 (K): 1.507 -0.103 ----- 0.699 1.124 -0.105 RESID 44 (T): -1.635 -0.143 ----- -0.374 0.809 0.966 RESID 45 (G): 4.412 ----- ----- 0.571 ----- 0.520 RESID 46 (N): 1.036 0.187 ----- 0.584 2.601 -0.392 RESID 47 (K): 7.619 -0.103 ----- 0.705 -0.033 0.399 RESID 48 (D): 6.631 -0.334 ----- 3.289 -1.080 0.049 RESID 49 (E): 1.649 0.347 ----- ----- ----- -0.595 RESID 50 (K): 0.150 -0.305 ----- 0.327 1.188 -0.545 RESID 51 (A): -1.476 -0.019 ----- 0.477 -0.157 -0.750 RESID 52 (R): 0.988 1.766 ----- 0.812 -0.093 0.087 RESID 53 (L): -0.066 -0.243 ----- 0.050 1.258 -0.066 RESID 54 (L): -2.341 0.181 ----- 0.639 -0.023 0.038 RESID 55 (R): 2.130 0.040 ----- 1.419 0.194 0.059 RESID 56 (E): -1.223 -0.089 ----- 0.127 0.292 0.697 RESID 57 (L): 3.058 -0.272 ----- 0.747 0.872 0.649 RESID 58 (T): 0.231 0.223 ----- 0.333 0.448 0.168 RESID 59 (V): 2.817 0.122 ----- 1.518 ----- -0.269 RESID 60 (S): 1.554 2.137 ----- 2.377 ----- 0.045 RESID 61 (E): 2.835 -0.107 ----- 1.422 0.278 0.298 RESID 62 (A): -1.597 0.056 ----- 0.207 -0.401 0.285 RESID 63 (F): 3.830 -0.020 ----- 3.136 1.596 0.954 RESID 64 (I): 1.538 -0.090 ----- 2.480 1.197 0.329 RESID 65 (E): 0.485 0.537 ----- 0.010 0.871 0.742 RESID 66 (G): 0.461 ----- ----- 0.541 ----- 0.190 RESID 67 (S): 1.754 -0.116 ----- 1.390 0.447 -0.346 RESID 68 (R): 0.307 -0.241 ----- 1.300 0.635 0.834 RESID 69 (G): 17.993 ----- ----- 0.435 ----- 0.082 RESID 70 (Y): 0.312 -0.096 ----- -0.450 -0.718 -0.393 RESID 71 (F): -0.534 -0.378 ----- 0.468 0.964 0.681 RESID 72 (Q): -3.006 -0.237 ----- 0.282 0.368 0.702 RESID 73 (R): 1.207 -0.251 ----- 2.679 0.691 -0.027 RESID 74 (E): -0.624 -0.299 ----- -0.107 0.787 -0.340 RESID 75 (L): -3.480 -0.106 ----- -0.507 0.109 0.090 RESID 76 (K): 0.881 -0.106 ----- -0.238 0.719 -0.525 RESID 77 (R): 1.433 0.057 ----- -0.827 1.379 -0.123 RESID 78 (T): 4.177 0.309 ----- -1.807 1.576 0.438 RESID 79 (D): 0.494 -0.244 ----- -1.258 -1.155 -0.024 RESID 80 (L): 2.900 -0.560 ----- 0.763 -1.538 -0.423 RESID 81 (D): 3.121 -0.305 ----- 1.385 -1.034 0.598 RESID 82 (L): 0.723 -0.395 ----- 1.333 0.030 -0.012 RESID 83 (L): -1.330 0.057 ----- -0.088 1.039 0.147 RESID 84 (E): 1.652 0.082 ----- -0.866 0.861 -0.803 RESID 85 (K): -0.242 -0.120 ----- 1.476 0.591 -0.193 RESID 86 (F): -1.280 0.204 ----- -0.512 0.212 -0.220 RESID 87 (N): 0.631 0.012 ----- -0.244 -0.539 0.947 RESID 88 (F): 2.529 0.970 ----- 0.933 0.744 1.309 RESID 89 (E): 1.070 -0.085 ----- 1.037 0.445 0.010 RESID 90 (A): 1.099 -0.060 ----- 0.194 -0.137 0.193 RESID 91 (A): 1.682 -0.235 ----- 0.680 -0.676 -0.264 RESID 92 (L): 0.211 -0.071 ----- 0.272 0.323 -0.293 RESID 93 (A): -0.092 0.009 ----- 0.090 -0.293 -0.153 RESID 94 (T): 0.783 0.188 ----- -0.642 0.053 0.353 RESID 95 (G): 0.377 ----- ----- 1.535 ----- -0.278 RESID 96 (D): -0.979 -0.173 ----- 0.982 -0.166 0.427 RESID 97 (L): 2.941 -0.044 ----- 0.771 -0.317 -0.005 RESID 98 (L): 2.039 -0.107 ----- -0.259 1.081 0.317 RESID 99 (L): -1.986 0.123 ----- 0.158 0.556 -0.215 RESID 100 (K): 0.012 -0.059 ----- 0.162 0.018 -0.197 RESID 101 (D): 0.670 -0.098 ----- 0.771 -0.473 -0.123 RESID 102 (L): 3.037 -0.052 ----- 1.422 0.827 0.378 RESID 103 (K): 1.253 0.038 ----- -0.077 -0.163 1.037 RESID 104 (A): 1.137 -0.035 ----- 0.617 -0.174 0.024 RESID 105 (L): 1.459 -0.008 ----- -0.049 1.751 -0.365 RESID 106 (Q): -0.796 -0.326 ----- 0.536 1.090 0.690 RESID 107 (K): 0.007 -0.140 ----- 1.105 0.624 0.100 RESID 108 (R): -2.533 -0.066 ----- -0.278 1.303 -0.136 RESID 109 (V): -2.433 -0.251 ----- 0.796 0.486 -0.447 RESID 110 (Q): 0.193 -0.224 ----- 0.715 0.427 0.226 RESID 111 (D): -0.853 -0.163 ----- -0.439 -1.352 0.281 RESID 112 (S): 5.074 0.173 ----- -0.910 1.905 -1.066 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 92 Average Difference: -0.970 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 97 Average Difference: -0.006 +/- 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: 1.036 ppm Count: 92 Average Difference: -0.370 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.822 ppm Count: 86 Average Difference: -0.332 +/- 0.756 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 92 Average Difference: -0.070 +/- 0.470 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.252 -0.030 RESID 19 (T): CA 63.013 63.013 64.426 -1.413 RESID 19 (T): CB 69.504 69.504 69.011 0.493 RESID 20 (A): N 125.065 125.065 122.880 2.185 RESID 20 (A): HA 4.150 4.150 4.330 -0.180 RESID 20 (A): CA 54.956 54.956 55.254 -0.298 RESID 20 (A): CB 18.997 18.997 17.741 1.256 RESID 20 (A): H 8.404 8.404 8.303 0.101 RESID 21 (T): N 109.840 109.840 111.868 -2.028 RESID 21 (T): HA 4.235 4.235 4.044 0.191 RESID 21 (T): CA 64.668 64.668 65.448 -0.780 RESID 21 (T): CB 68.923 68.923 67.897 1.026 RESID 21 (T): H 7.910 7.910 8.078 -0.168 RESID 22 (Q): N 122.037 122.037 122.150 -0.113 RESID 22 (Q): HA 4.051 4.051 4.109 -0.058 RESID 22 (Q): CA 58.164 58.164 59.395 -1.231 RESID 22 (Q): CB 28.557 28.557 28.551 0.006 RESID 22 (Q): H 7.953 7.953 7.743 0.210 RESID 23 (R): N 118.944 118.944 117.954 0.990 RESID 23 (R): HA 4.106 4.106 4.209 -0.103 RESID 23 (R): CA 58.092 58.092 58.731 -0.639 RESID 23 (R): CB 30.147 30.147 30.741 -0.594 RESID 23 (R): H 7.922 7.922 7.686 0.236 RESID 24 (F): N 116.543 116.543 114.677 1.866 RESID 24 (F): H 8.276 8.276 7.853 0.423 RESID 25 (H): HA 4.495 4.495 4.770 -0.275 RESID 25 (H): CA 60.020 60.020 57.637 2.383 RESID 25 (H): CB 30.052 30.052 31.594 -1.542 RESID 26 (E): N 118.298 118.298 119.647 -1.349 RESID 26 (E): HA 3.990 3.990 3.877 0.113 RESID 26 (E): CA 59.378 59.378 60.258 -0.880 RESID 26 (E): CB 29.312 29.312 29.377 -0.065 RESID 26 (E): H 8.148 8.148 7.777 0.371 RESID 27 (I): N 121.761 121.761 118.183 3.578 RESID 27 (I): HA 3.964 3.964 3.713 0.251 RESID 27 (I): CA 63.463 63.463 65.236 -1.772 RESID 27 (I): CB 37.250 37.250 37.382 -0.132 RESID 27 (I): H 8.165 8.165 8.118 0.047 RESID 28 (E): N 122.042 122.042 120.892 1.150 RESID 28 (E): HA 3.837 3.837 4.075 -0.238 RESID 28 (E): CA 60.628 60.628 60.073 0.555 RESID 28 (E): CB 30.006 30.006 29.295 0.711 RESID 28 (E): H 8.541 8.541 8.382 0.159 RESID 29 (K): N 117.967 117.967 119.016 -1.049 RESID 29 (K): HA 3.942 3.942 4.116 -0.174 RESID 29 (K): CA 59.741 59.741 59.404 0.337 RESID 29 (K): CB 32.452 32.452 32.203 0.249 RESID 29 (K): H 7.517 7.517 8.015 -0.498 RESID 30 (F): N 122.144 122.144 120.580 1.564 RESID 30 (F): HA 4.429 4.429 4.274 0.155 RESID 30 (F): CA 60.787 60.787 61.144 -0.357 RESID 30 (F): CB 39.211 39.211 38.724 0.487 RESID 30 (F): H 8.066 8.066 7.984 0.082 RESID 31 (L): N 119.404 119.404 119.698 -0.294 RESID 31 (L): HA 3.734 3.734 4.036 -0.302 RESID 31 (L): CA 57.764 57.764 58.850 -1.086 RESID 31 (L): CB 41.436 41.436 41.499 -0.063 RESID 31 (L): H 8.739 8.739 8.319 0.420 RESID 32 (L): N 121.073 121.073 118.109 2.964 RESID 32 (L): HA 3.960 3.960 4.191 -0.231 RESID 32 (L): CA 58.332 58.332 58.198 0.134 RESID 32 (L): CB 41.962 41.962 41.288 0.673 RESID 32 (L): H 7.736 7.736 7.777 -0.041 RESID 33 (H): N 118.629 118.629 119.074 -0.445 RESID 33 (H): HA 4.346 4.346 4.369 -0.023 RESID 33 (H): CA 59.645 59.645 60.158 -0.513 RESID 33 (H): CB 30.301 30.301 30.401 -0.100 RESID 33 (H): H 7.681 7.681 8.282 -0.601 RESID 34 (I): N 118.602 118.602 120.087 -1.485 RESID 34 (I): HA 3.805 3.805 3.788 0.017 RESID 34 (I): CA 63.507 63.507 64.998 -1.491 RESID 34 (I): CB 37.445 37.445 38.211 -0.766 RESID 34 (I): H 8.502 8.502 8.671 -0.169 RESID 35 (T): N 117.776 117.776 116.169 1.607 RESID 35 (T): HA 4.116 4.116 3.898 0.218 RESID 35 (T): CA 68.694 68.694 67.246 1.448 RESID 35 (T): CB 68.694 68.694 68.462 0.232 RESID 35 (T): H 7.726 7.726 7.828 -0.102 RESID 36 (H): N 118.130 118.130 120.719 -2.589 RESID 36 (H): HA 4.401 4.401 4.248 0.153 RESID 36 (H): CA 58.786 58.786 59.105 -0.319 RESID 36 (H): CB 29.070 29.070 29.502 -0.432 RESID 36 (H): H 7.177 7.177 7.843 -0.666 RESID 37 (E): N 119.301 119.301 117.939 1.362 RESID 37 (E): HA 4.050 4.050 4.053 -0.003 RESID 37 (E): CA 59.557 59.557 59.577 -0.020 RESID 37 (E): CB 30.056 30.056 29.366 0.690 RESID 37 (E): H 7.335 7.335 7.879 -0.544 RESID 38 (V): N 122.744 122.744 119.809 2.935 RESID 38 (V): HA 3.422 3.422 3.645 -0.223 RESID 38 (V): CA 67.049 67.049 67.150 -0.101 RESID 38 (V): CB 31.373 31.373 31.654 -0.281 RESID 38 (V): H 8.385 8.385 7.765 0.620 RESID 39 (D): N 120.471 120.471 119.471 1.000 RESID 39 (D): HA 4.147 4.147 4.363 -0.216 RESID 39 (D): CA 57.726 57.726 58.106 -0.380 RESID 39 (D): CB 40.387 40.387 40.857 -0.470 RESID 39 (D): H 8.054 8.054 7.762 0.292 RESID 40 (D): N 118.541 118.541 119.951 -1.410 RESID 40 (D): HA 4.420 4.420 4.431 -0.011 RESID 40 (D): CA 57.487 57.487 57.526 -0.039 RESID 40 (D): CB 41.174 41.174 41.235 -0.061 RESID 40 (D): H 7.587 7.587 7.871 -0.284 RESID 41 (L): N 123.241 123.241 117.043 6.198 RESID 41 (L): HA 4.168 4.168 4.204 -0.036 RESID 41 (L): CA 57.707 57.707 58.038 -0.331 RESID 41 (L): CB 41.909 41.909 41.100 0.809 RESID 41 (L): H 8.032 8.032 8.334 -0.302 RESID 42 (E): N 117.508 117.508 119.642 -2.134 RESID 42 (E): HA 3.920 3.920 4.042 -0.122 RESID 42 (E): CA 59.082 59.082 59.356 -0.274 RESID 42 (E): CB 29.863 29.863 29.818 0.045 RESID 42 (E): H 8.010 8.010 8.458 -0.448 RESID 43 (K): N 117.032 117.032 114.968 2.064 RESID 43 (K): HA 4.243 4.243 4.372 -0.129 RESID 43 (K): CA 58.251 58.251 57.483 0.768 RESID 43 (K): CB 33.507 33.507 32.645 0.862 RESID 43 (K): H 7.596 7.596 7.718 -0.122 RESID 44 (T): N 110.288 110.288 112.818 -2.530 RESID 44 (T): HA 4.271 4.271 4.459 -0.188 RESID 44 (T): CA 62.820 62.820 63.309 -0.488 RESID 44 (T): CB 70.733 70.733 70.524 0.209 RESID 44 (T): H 8.227 8.227 7.740 0.487 RESID 45 (G): N 112.257 112.257 107.835 4.422 RESID 45 (G): CA 46.661 46.661 46.006 0.655 RESID 45 (G): H 8.727 8.727 8.219 0.508 RESID 46 (N): N 118.416 118.416 118.753 -0.337 RESID 46 (N): HA 4.469 4.469 4.407 0.062 RESID 46 (N): CA 54.297 54.297 53.819 0.478 RESID 46 (N): CB 39.110 39.110 37.133 1.977 RESID 46 (N): H 7.716 7.716 8.590 -0.874 RESID 47 (K): N 126.481 126.481 118.272 8.209 RESID 47 (K): HA 3.988 3.988 4.161 -0.173 RESID 47 (K): CA 59.191 59.191 58.434 0.756 RESID 47 (K): CB 32.513 32.513 32.605 -0.092 RESID 47 (K): H 8.770 8.770 8.447 0.323 RESID 48 (D): N 121.710 121.710 114.978 6.732 RESID 48 (D): HA 4.467 4.467 4.842 -0.375 RESID 48 (D): CA 57.635 57.635 54.433 3.202 RESID 48 (D): CB 40.444 40.444 41.447 -1.003 RESID 48 (D): H 8.229 8.229 8.085 0.144 RESID 49 (E): N 121.695 121.695 121.936 -0.241 RESID 49 (E): HA 4.357 4.357 4.132 0.225 RESID 49 (E): H 8.048 8.048 8.718 -0.670 RESID 50 (K): N 120.099 120.099 120.420 -0.321 RESID 50 (K): HA 3.651 3.651 3.965 -0.314 RESID 50 (K): CA 60.837 60.837 59.489 1.348 RESID 50 (K): CB 32.967 32.967 31.854 1.113 RESID 50 (K): H 7.975 7.975 8.066 -0.091 RESID 51 (A): N 118.238 118.238 120.367 -2.129 RESID 51 (A): HA 3.989 3.989 4.016 -0.027 RESID 51 (A): CA 55.393 55.393 55.179 0.214 RESID 51 (A): CB 18.212 18.212 18.233 -0.021 RESID 51 (A): H 7.614 7.614 8.396 -0.782 RESID 52 (R): N 120.311 120.311 119.437 0.874 RESID 52 (R): HA 5.891 5.891 4.108 1.783 RESID 52 (R): CA 60.050 60.050 59.044 1.006 RESID 52 (R): CB 30.411 30.411 30.513 -0.102 RESID 52 (R): H 7.883 7.883 7.805 0.078 RESID 53 (L): N 119.541 119.541 119.714 -0.173 RESID 53 (L): HA 3.946 3.946 4.135 -0.189 RESID 53 (L): CA 58.489 58.489 58.151 0.337 RESID 53 (L): CB 42.442 42.442 41.237 1.205 RESID 53 (L): H 8.553 8.553 8.459 0.094 RESID 54 (L): N 117.789 117.789 120.336 -2.547 RESID 54 (L): HA 4.065 4.065 3.900 0.165 RESID 54 (L): CA 58.642 58.642 57.989 0.653 RESID 54 (L): CB 41.319 41.319 41.347 -0.028 RESID 54 (L): H 8.341 8.341 8.189 0.152 RESID 55 (R): N 121.176 121.176 117.665 3.511 RESID 55 (R): HA 4.068 4.068 4.084 -0.016 RESID 55 (R): CA 60.325 60.325 58.409 1.916 RESID 55 (R): CB 30.070 30.070 29.458 0.612 RESID 55 (R): H 7.864 7.864 7.822 0.042 RESID 56 (E): N 119.256 119.256 121.026 -1.770 RESID 56 (E): HA 4.060 4.060 4.126 -0.066 RESID 56 (E): CA 59.894 59.894 60.218 -0.324 RESID 56 (E): CB 29.901 29.901 29.376 0.525 RESID 56 (E): H 8.390 8.390 7.773 0.617 RESID 57 (L): N 120.312 120.312 116.965 3.347 RESID 57 (L): HA 4.128 4.128 4.459 -0.331 RESID 57 (L): CA 58.621 58.621 57.673 0.948 RESID 57 (L): CB 42.229 42.229 41.079 1.150 RESID 57 (L): H 8.802 8.802 8.214 0.588 RESID 58 (T): N 117.791 117.791 118.070 -0.279 RESID 58 (T): HA 4.341 4.341 3.915 0.426 RESID 58 (T): CA 67.542 67.542 66.576 0.966 RESID 58 (T): CB 69.157 69.157 68.651 0.506 RESID 58 (T): H 8.182 8.182 7.909 0.273 RESID 59 (V): N 123.554 123.554 120.446 3.108 RESID 59 (V): HA 3.723 3.723 3.598 0.125 RESID 59 (V): CA 66.855 66.855 65.378 1.477 RESID 59 (V): H 7.978 7.978 8.288 -0.310 RESID 60 (S): N 116.859 116.859 115.427 1.432 RESID 60 (S): HA 4.155 4.155 2.303 1.852 RESID 60 (S): CA 63.412 63.412 60.873 2.539 RESID 60 (S): H 7.715 7.715 7.714 0.001 RESID 61 (E): N 124.072 124.072 121.124 2.948 RESID 61 (E): HA 3.626 3.626 3.829 -0.203 RESID 61 (E): CA 60.502 60.502 58.846 1.656 RESID 61 (E): CB 29.794 29.794 28.972 0.822 RESID 61 (E): H 8.517 8.517 8.375 0.142 RESID 62 (A): N 120.467 120.467 122.926 -2.459 RESID 62 (A): HA 4.149 4.149 4.027 0.122 RESID 62 (A): CA 55.226 55.226 54.611 0.616 RESID 62 (A): CB 17.845 17.845 18.479 -0.634 RESID 62 (A): H 7.853 7.853 7.417 0.436 RESID 63 (F): N 119.936 119.936 115.855 4.081 RESID 63 (F): HA 4.265 4.265 4.353 -0.088 RESID 63 (F): CA 61.536 61.536 58.043 3.493 RESID 63 (F): CB 39.192 39.192 37.769 1.423 RESID 63 (F): H 7.946 7.946 6.979 0.967 RESID 64 (I): N 122.630 122.630 121.894 0.736 RESID 64 (I): HA 3.620 3.620 3.745 -0.125 RESID 64 (I): CA 66.358 66.358 64.405 1.953 RESID 64 (I): CB 38.381 38.381 38.228 0.153 RESID 64 (I): H 8.595 8.595 7.934 0.660 RESID 65 (E): N 120.257 120.257 119.449 0.808 RESID 65 (E): HA 4.589 4.589 4.018 0.571 RESID 65 (E): CA 59.356 59.356 59.718 -0.362 RESID 65 (E): CB 29.601 29.601 29.383 0.218 RESID 65 (E): H 9.078 9.078 8.360 0.718 RESID 66 (G): N 108.368 108.368 107.215 1.153 RESID 66 (G): CA 47.153 47.153 46.822 0.331 RESID 66 (G): H 8.379 8.379 7.933 0.446 RESID 67 (S): N 119.358 119.358 118.280 1.078 RESID 67 (S): HA 3.988 3.988 4.021 -0.033 RESID 67 (S): CA 62.501 62.501 61.673 0.828 RESID 67 (S): CB 63.441 63.441 62.691 0.750 RESID 67 (S): H 7.694 7.694 8.002 -0.308 RESID 68 (R): N 121.212 121.212 121.158 0.054 RESID 68 (R): HA 3.908 3.908 4.181 -0.273 RESID 68 (R): CA 61.041 61.041 59.663 1.378 RESID 68 (R): CB 30.757 30.757 30.135 0.622 RESID 68 (R): H 8.684 8.684 7.845 0.839 RESID 69 (G): N 124.556 124.556 106.589 17.967 RESID 69 (G): CA 47.263 47.263 46.747 0.516 RESID 69 (G): H 8.068 8.068 8.002 0.066 RESID 70 (Y): N 123.123 123.123 123.468 -0.345 RESID 70 (Y): HA 4.069 4.069 4.120 -0.051 RESID 70 (Y): CA 60.820 60.820 61.461 -0.641 RESID 70 (Y): CB 37.747 37.747 38.495 -0.747 RESID 70 (Y): H 7.337 7.337 7.618 -0.281 RESID 71 (F): N 117.809 117.809 118.053 -0.244 RESID 71 (F): HA 3.667 3.667 4.012 -0.345 RESID 71 (F): CA 60.489 60.489 60.349 0.140 RESID 71 (F): CB 38.749 38.749 37.769 0.980 RESID 71 (F): H 7.965 7.965 7.561 0.404 RESID 72 (Q): N 115.519 115.519 118.571 -3.052 RESID 72 (Q): HA 3.858 3.858 4.066 -0.208 RESID 72 (Q): CA 59.608 59.608 59.101 0.507 RESID 72 (Q): CB 28.996 28.996 28.509 0.487 RESID 72 (Q): H 8.522 8.522 7.892 0.630 RESID 73 (R): N 118.947 118.947 118.554 0.393 RESID 73 (R): HA 3.872 3.872 4.070 -0.198 RESID 73 (R): CA 59.921 59.921 58.791 1.130 RESID 73 (R): CB 30.086 30.086 30.024 0.062 RESID 73 (R): H 7.677 7.677 7.769 -0.092 RESID 74 (E): N 121.204 121.204 121.880 -0.676 RESID 74 (E): HA 3.682 3.682 3.913 -0.231 RESID 74 (E): CA 58.934 58.934 59.080 -0.146 RESID 74 (E): CB 29.693 29.693 28.995 0.698 RESID 74 (E): H 7.897 7.897 8.203 -0.306 RESID 75 (L): N 115.348 115.348 118.556 -3.208 RESID 75 (L): HA 4.060 4.060 4.150 -0.090 RESID 75 (L): CA 56.894 56.894 57.729 -0.835 RESID 75 (L): CB 42.330 42.330 42.168 0.162 RESID 75 (L): H 7.746 7.746 7.720 0.026 RESID 76 (K): N 117.429 117.429 116.404 1.025 RESID 76 (K): HA 4.200 4.200 4.266 -0.066 RESID 76 (K): CA 56.608 56.608 56.767 -0.159 RESID 76 (K): CB 32.883 32.883 32.434 0.448 RESID 76 (K): H 7.233 7.233 7.718 -0.485 RESID 77 (R): N 120.555 120.555 120.786 -0.231 RESID 77 (R): HA 4.126 4.126 4.069 0.057 RESID 77 (R): CA 57.699 57.699 58.733 -1.034 RESID 77 (R): CB 31.798 31.798 30.455 1.343 RESID 77 (R): H 7.701 7.701 7.990 -0.289 RESID 78 (T): N 111.768 111.768 107.852 3.916 RESID 78 (T): HA 4.414 4.414 4.083 0.331 RESID 78 (T): CA 62.557 62.557 64.353 -1.796 RESID 78 (T): CB 69.221 69.221 67.708 1.513 RESID 78 (T): H 8.638 8.638 8.238 0.400 RESID 79 (D): N 120.616 120.616 120.061 0.555 RESID 79 (D): HA 4.632 4.632 4.847 -0.215 RESID 79 (D): CA 52.962 52.962 54.335 -1.373 RESID 79 (D): CB 40.246 40.246 41.508 -1.262 RESID 79 (D): H 8.465 8.465 8.466 -0.001 RESID 80 (L): N 120.063 120.063 116.987 3.076 RESID 80 (L): HA 4.245 4.245 5.091 -0.846 RESID 80 (L): CA 55.212 55.212 53.718 1.494 RESID 80 (L): CB 43.795 43.795 45.989 -2.194 RESID 80 (L): H 7.157 7.157 7.554 -0.397 RESID 81 (D): N 125.396 125.396 121.970 3.426 RESID 81 (D): HA 4.569 4.569 5.045 -0.476 RESID 81 (D): CA 53.977 53.977 53.141 0.836 RESID 81 (D): CB 42.800 42.800 43.128 -0.328 RESID 81 (D): H 8.926 8.926 8.145 0.781 RESID 82 (L): N 122.508 122.508 119.289 3.219 RESID 82 (L): HA 3.838 3.838 4.310 -0.472 RESID 82 (L): CA 58.821 58.821 57.983 0.837 RESID 82 (L): CB 42.195 42.195 41.901 0.294 RESID 82 (L): H 8.281 8.281 8.203 0.078 RESID 83 (L): N 119.413 119.413 120.864 -1.451 RESID 83 (L): HA 4.072 4.072 4.010 0.062 RESID 83 (L): CA 58.028 58.028 58.319 -0.291 RESID 83 (L): CB 41.351 41.351 40.382 0.969 RESID 83 (L): H 8.149 8.149 8.177 -0.028 RESID 84 (E): N 119.941 119.941 118.145 1.796 RESID 84 (E): HA 3.846 3.846 3.790 0.056 RESID 84 (E): CA 58.523 58.523 59.515 -0.992 RESID 84 (E): CB 30.212 30.212 29.158 1.054 RESID 84 (E): H 7.725 7.725 8.487 -0.762 RESID 85 (K): N 119.400 119.400 119.981 -0.581 RESID 85 (K): HA 3.801 3.801 3.839 -0.038 RESID 85 (K): CA 60.820 60.820 59.094 1.726 RESID 85 (K): CB 32.915 32.915 32.235 0.680 RESID 85 (K): H 8.117 8.117 8.084 0.033 RESID 86 (F): N 117.969 117.969 119.249 -1.280 RESID 86 (F): HA 4.289 4.289 4.122 0.167 RESID 86 (F): CA 60.869 60.869 61.411 -0.542 RESID 86 (F): CB 38.755 38.755 38.798 -0.043 RESID 86 (F): H 7.975 7.975 8.045 -0.070 RESID 87 (N): N 118.904 118.904 118.363 0.541 RESID 87 (N): HA 4.361 4.361 4.417 -0.056 RESID 87 (N): CA 56.268 56.268 56.636 -0.368 RESID 87 (N): CB 38.098 38.098 38.127 -0.029 RESID 87 (N): H 8.259 8.259 7.357 0.902 RESID 88 (F): N 121.068 121.068 118.276 2.792 RESID 88 (F): HA 4.266 4.266 3.311 0.955 RESID 88 (F): CA 59.787 59.787 58.545 1.242 RESID 88 (F): CB 38.030 38.030 37.191 0.839 RESID 88 (F): H 8.618 8.618 7.390 1.228 RESID 89 (E): N 120.500 120.500 119.364 1.136 RESID 89 (E): HA 3.853 3.853 3.884 -0.031 RESID 89 (E): CA 60.497 60.497 59.377 1.120 RESID 89 (E): CB 29.511 29.511 28.991 0.519 RESID 89 (E): H 8.709 8.709 8.628 0.081 RESID 90 (A): N 123.117 123.117 121.977 1.140 RESID 90 (A): HA 4.038 4.038 4.012 0.026 RESID 90 (A): CA 55.001 55.001 54.762 0.239 RESID 90 (A): CB 17.948 17.948 18.090 -0.142 RESID 90 (A): H 8.158 8.158 7.899 0.259 RESID 91 (A): N 122.919 122.919 121.179 1.740 RESID 91 (A): HA 3.951 3.951 3.536 0.415 RESID 91 (A): CA 55.279 55.279 53.819 1.460 RESID 91 (A): CB 17.666 17.666 17.927 -0.261 RESID 91 (A): H 7.841 7.841 7.978 -0.137 RESID 92 (L): N 119.956 119.956 119.474 0.482 RESID 92 (L): HA 4.047 4.047 4.035 0.012 RESID 92 (L): CA 58.459 58.459 57.977 0.482 RESID 92 (L): CB 42.159 42.159 41.743 0.416 RESID 92 (L): H 8.091 8.091 8.214 -0.123 RESID 93 (A): N 120.763 120.763 120.807 -0.044 RESID 93 (A): HA 4.130 4.130 4.065 0.065 RESID 93 (A): CA 55.404 55.404 55.361 0.043 RESID 93 (A): CB 17.870 17.870 18.193 -0.323 RESID 93 (A): H 7.774 7.774 7.740 0.034 RESID 94 (T): N 117.510 117.510 115.056 2.454 RESID 94 (T): HA 4.234 4.234 3.989 0.245 RESID 94 (T): CA 67.364 67.364 66.868 0.495 RESID 94 (T): CB 68.779 68.779 68.404 0.375 RESID 94 (T): H 8.188 8.188 7.568 0.620 RESID 95 (G): N 110.009 110.009 110.181 -0.172 RESID 95 (G): CA 48.150 48.150 47.257 0.893 RESID 95 (G): H 8.547 8.547 8.723 -0.176 RESID 96 (D): N 121.634 121.634 122.990 -1.356 RESID 96 (D): HA 4.268 4.268 4.529 -0.261 RESID 96 (D): CA 57.936 57.936 57.468 0.468 RESID 96 (D): CB 40.640 40.640 40.845 -0.205 RESID 96 (D): H 8.548 8.548 8.151 0.397 RESID 97 (L): N 122.599 122.599 119.692 2.907 RESID 97 (L): HA 4.008 4.008 4.104 -0.096 RESID 97 (L): CA 58.442 58.442 57.840 0.602 RESID 97 (L): CB 41.929 41.929 42.264 -0.335 RESID 97 (L): H 7.618 7.618 7.733 -0.115 RESID 98 (L): N 119.913 119.913 117.530 2.383 RESID 98 (L): HA 4.031 4.031 4.214 -0.183 RESID 98 (L): CA 57.808 57.808 58.208 -0.400 RESID 98 (L): CB 42.361 42.361 41.407 0.954 RESID 98 (L): H 8.224 8.224 7.875 0.349 RESID 99 (L): N 118.616 118.616 120.730 -2.114 RESID 99 (L): HA 3.975 3.975 4.061 -0.086 RESID 99 (L): CA 58.069 58.069 57.997 0.072 RESID 99 (L): CB 42.165 42.165 41.084 1.081 RESID 99 (L): H 8.359 8.359 8.851 -0.492 RESID 100 (K): N 118.988 118.988 119.443 -0.455 RESID 100 (K): HA 3.884 3.884 4.034 -0.150 RESID 100 (K): CA 60.267 60.267 59.856 0.411 RESID 100 (K): CB 32.171 32.171 32.168 0.003 RESID 100 (K): H 7.566 7.566 7.919 -0.353 RESID 101 (D): N 121.591 121.591 120.778 0.813 RESID 101 (D): HA 4.397 4.397 4.474 -0.077 RESID 101 (D): CA 57.696 57.696 57.252 0.444 RESID 101 (D): CB 40.405 40.405 41.289 -0.884 RESID 101 (D): H 7.743 7.743 8.007 -0.264 RESID 102 (L): N 123.215 123.215 121.258 1.957 RESID 102 (L): HA 3.850 3.850 4.010 -0.160 RESID 102 (L): CA 59.841 59.841 58.351 1.490 RESID 102 (L): CB 42.572 42.572 42.043 0.529 RESID 102 (L): H 8.760 8.760 8.323 0.437 RESID 103 (K): N 119.648 119.648 118.557 1.091 RESID 103 (K): HA 4.068 4.068 3.986 0.082 RESID 103 (K): CA 58.792 58.792 59.521 -0.729 RESID 103 (K): CB 31.132 31.132 31.767 -0.635 RESID 103 (K): H 8.883 8.883 7.886 0.997 RESID 104 (A): N 122.844 122.844 122.400 0.444 RESID 104 (A): HA 4.160 4.160 4.186 -0.026 RESID 104 (A): CA 55.300 55.300 54.735 0.565 RESID 104 (A): CB 18.020 18.020 18.431 -0.411 RESID 104 (A): H 7.721 7.721 7.688 0.033 RESID 105 (L): N 120.380 120.380 118.769 1.611 RESID 105 (L): HA 3.992 3.992 4.090 -0.098 RESID 105 (L): CA 58.186 58.186 57.980 0.206 RESID 105 (L): CB 42.804 42.804 41.254 1.550 RESID 105 (L): H 7.762 7.762 8.352 -0.590 RESID 106 (Q): N 118.781 118.781 119.770 -0.989 RESID 106 (Q): HA 3.585 3.585 3.951 -0.366 RESID 106 (Q): CA 59.977 59.977 59.565 0.412 RESID 106 (Q): CB 29.627 29.627 28.406 1.221 RESID 106 (Q): H 8.658 8.658 8.619 0.039 RESID 107 (K): N 118.977 118.977 119.785 -0.808 RESID 107 (K): HA 3.948 3.948 4.095 -0.147 RESID 107 (K): CA 59.495 59.495 59.487 0.008 RESID 107 (K): CB 32.423 32.423 32.076 0.347 RESID 107 (K): H 7.786 7.786 7.759 0.027 RESID 108 (R): N 117.470 117.470 120.531 -3.061 RESID 108 (R): HA 4.003 4.003 4.067 -0.064 RESID 108 (R): CA 59.582 59.582 59.550 0.032 RESID 108 (R): CB 31.628 31.628 30.270 1.357 RESID 108 (R): H 7.469 7.469 7.618 -0.149 RESID 109 (V): N 117.865 117.865 120.037 -2.172 RESID 109 (V): HA 3.482 3.482 3.651 -0.169 RESID 109 (V): CA 66.611 66.611 66.606 0.005 RESID 109 (V): CB 32.211 32.211 31.803 0.408 RESID 109 (V): H 8.084 8.084 8.368 -0.284 RESID 110 (Q): N 119.617 119.617 117.970 1.647 RESID 110 (Q): HA 3.876 3.876 4.049 -0.173 RESID 110 (Q): CA 59.234 59.234 58.679 0.555 RESID 110 (Q): CB 29.024 29.024 28.610 0.414 RESID 110 (Q): H 8.512 8.512 8.356 0.156 RESID 111 (D): N 117.490 117.490 120.406 -2.916 RESID 111 (D): HA 4.491 4.491 4.460 0.031 RESID 111 (D): CA 55.281 55.281 56.606 -1.325 RESID 111 (D): CB 40.835 40.835 40.886 -0.051 RESID 111 (D): H 8.194 8.194 8.286 -0.092 RESID 112 (S): N 116.625 116.625 113.562 3.063 RESID 112 (S): HA 4.288 4.288 4.170 0.118 RESID 112 (S): CA 59.770 59.770 61.006 -1.236 RESID 112 (S): CB 63.990 63.990 63.758 0.232 RESID 112 (S): H 7.479 7.479 7.812 -0.333 N HA C CA CB H RESID 20 (A): 2.185 -0.180 ----- -0.298 1.256 0.101 RESID 21 (T): -2.028 0.191 ----- -0.780 1.026 -0.168 RESID 22 (Q): -0.113 -0.058 ----- -1.231 0.006 0.210 RESID 23 (R): 0.990 -0.103 ----- -0.639 -0.594 0.236 RESID 24 (F): 1.866 ----- ----- ----- ----- 0.423 RESID 25 (H): ----- -0.275 ----- 2.383 -1.542 ----- RESID 26 (E): -1.349 0.113 ----- -0.880 -0.065 0.371 RESID 27 (I): 3.578 0.251 ----- -1.772 -0.132 0.047 RESID 28 (E): 1.150 -0.238 ----- 0.555 0.711 0.159 RESID 29 (K): -1.049 -0.174 ----- 0.337 0.249 -0.498 RESID 30 (F): 1.564 0.155 ----- -0.357 0.487 0.082 RESID 31 (L): -0.294 -0.302 ----- -1.086 -0.063 0.420 RESID 32 (L): 2.964 -0.231 ----- 0.134 0.673 -0.041 RESID 33 (H): -0.445 -0.023 ----- -0.513 -0.100 -0.601 RESID 34 (I): -1.485 0.017 ----- -1.491 -0.766 -0.169 RESID 35 (T): 1.607 0.218 ----- 1.448 0.232 -0.102 RESID 36 (H): -2.589 0.153 ----- -0.319 -0.432 -0.666 RESID 37 (E): 1.362 -0.003 ----- -0.020 0.690 -0.544 RESID 38 (V): 2.935 -0.223 ----- -0.101 -0.281 0.620 RESID 39 (D): 1.000 -0.216 ----- -0.380 -0.470 0.292 RESID 40 (D): -1.410 -0.011 ----- -0.039 -0.061 -0.284 RESID 41 (L): 6.198 -0.036 ----- -0.331 0.809 -0.302 RESID 42 (E): -2.134 -0.122 ----- -0.274 0.045 -0.448 RESID 43 (K): 2.064 -0.129 ----- 0.768 0.862 -0.122 RESID 44 (T): -2.530 -0.188 ----- -0.488 0.209 0.487 RESID 45 (G): 4.422 ----- ----- 0.655 ----- 0.508 RESID 46 (N): -0.337 0.062 ----- 0.478 1.977 -0.874 RESID 47 (K): 8.209 -0.173 ----- 0.756 -0.092 0.323 RESID 48 (D): 6.732 -0.375 ----- 3.202 -1.003 0.144 RESID 49 (E): -0.241 0.225 ----- ----- ----- -0.670 RESID 50 (K): -0.321 -0.314 ----- 1.348 1.113 -0.091 RESID 51 (A): -2.129 -0.027 ----- 0.214 -0.021 -0.782 RESID 52 (R): 0.874 1.783 ----- 1.006 -0.102 0.078 RESID 53 (L): -0.173 -0.189 ----- 0.337 1.205 0.094 RESID 54 (L): -2.547 0.165 ----- 0.653 -0.028 0.152 RESID 55 (R): 3.511 -0.016 ----- 1.916 0.612 0.042 RESID 56 (E): -1.770 -0.066 ----- -0.324 0.525 0.617 RESID 57 (L): 3.347 -0.331 ----- 0.948 1.150 0.588 RESID 58 (T): -0.279 0.426 ----- 0.966 0.506 0.273 RESID 59 (V): 3.108 0.125 ----- 1.477 ----- -0.310 RESID 60 (S): 1.432 1.852 ----- 2.539 ----- 0.001 RESID 61 (E): 2.948 -0.203 ----- 1.656 0.822 0.142 RESID 62 (A): -2.459 0.122 ----- 0.616 -0.634 0.436 RESID 63 (F): 4.081 -0.088 ----- 3.493 1.423 0.967 RESID 64 (I): 0.736 -0.125 ----- 1.953 0.153 0.660 RESID 65 (E): 0.808 0.571 ----- -0.362 0.218 0.718 RESID 66 (G): 1.153 ----- ----- 0.331 ----- 0.446 RESID 67 (S): 1.078 -0.033 ----- 0.828 0.750 -0.308 RESID 68 (R): 0.054 -0.273 ----- 1.378 0.622 0.839 RESID 69 (G): 17.967 ----- ----- 0.516 ----- 0.066 RESID 70 (Y): -0.345 -0.051 ----- -0.641 -0.747 -0.281 RESID 71 (F): -0.244 -0.345 ----- 0.140 0.980 0.404 RESID 72 (Q): -3.052 -0.208 ----- 0.507 0.487 0.630 RESID 73 (R): 0.393 -0.198 ----- 1.130 0.062 -0.092 RESID 74 (E): -0.676 -0.231 ----- -0.146 0.698 -0.306 RESID 75 (L): -3.208 -0.090 ----- -0.835 0.162 0.026 RESID 76 (K): 1.025 -0.066 ----- -0.159 0.448 -0.485 RESID 77 (R): -0.231 0.057 ----- -1.034 1.343 -0.289 RESID 78 (T): 3.916 0.331 ----- -1.796 1.513 0.400 RESID 79 (D): 0.555 -0.215 ----- -1.373 -1.262 -0.001 RESID 80 (L): 3.076 -0.846 ----- 1.494 -2.194 -0.397 RESID 81 (D): 3.426 -0.476 ----- 0.836 -0.328 0.781 RESID 82 (L): 3.219 -0.472 ----- 0.837 0.294 0.078 RESID 83 (L): -1.451 0.062 ----- -0.291 0.969 -0.028 RESID 84 (E): 1.796 0.056 ----- -0.992 1.054 -0.762 RESID 85 (K): -0.581 -0.038 ----- 1.726 0.680 0.033 RESID 86 (F): -1.280 0.167 ----- -0.542 -0.043 -0.070 RESID 87 (N): 0.541 -0.056 ----- -0.368 -0.029 0.902 RESID 88 (F): 2.792 0.955 ----- 1.242 0.839 1.228 RESID 89 (E): 1.136 -0.031 ----- 1.120 0.519 0.081 RESID 90 (A): 1.140 0.026 ----- 0.239 -0.142 0.259 RESID 91 (A): 1.740 0.415 ----- 1.460 -0.261 -0.137 RESID 92 (L): 0.482 0.012 ----- 0.482 0.416 -0.123 RESID 93 (A): -0.044 0.065 ----- 0.043 -0.323 0.034 RESID 94 (T): 2.454 0.245 ----- 0.495 0.375 0.620 RESID 95 (G): -0.172 ----- ----- 0.893 ----- -0.176 RESID 96 (D): -1.356 -0.261 ----- 0.468 -0.205 0.397 RESID 97 (L): 2.907 -0.096 ----- 0.602 -0.335 -0.115 RESID 98 (L): 2.383 -0.183 ----- -0.400 0.954 0.349 RESID 99 (L): -2.114 -0.086 ----- 0.072 1.081 -0.492 RESID 100 (K): -0.455 -0.150 ----- 0.411 0.003 -0.353 RESID 101 (D): 0.813 -0.077 ----- 0.444 -0.884 -0.264 RESID 102 (L): 1.957 -0.160 ----- 1.490 0.529 0.437 RESID 103 (K): 1.091 0.082 ----- -0.729 -0.635 0.997 RESID 104 (A): 0.444 -0.026 ----- 0.565 -0.411 0.033 RESID 105 (L): 1.611 -0.098 ----- 0.206 1.550 -0.590 RESID 106 (Q): -0.989 -0.366 ----- 0.412 1.221 0.039 RESID 107 (K): -0.808 -0.147 ----- 0.008 0.347 0.027 RESID 108 (R): -3.061 -0.064 ----- 0.032 1.357 -0.149 RESID 109 (V): -2.172 -0.169 ----- 0.005 0.408 -0.284 RESID 110 (Q): 1.647 -0.173 ----- 0.555 0.414 0.156 RESID 111 (D): -2.916 0.031 ----- -1.325 -0.051 -0.092 RESID 112 (S): 3.063 0.118 ----- -1.236 0.232 -0.333 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 92 Average Difference: -0.899 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 97 Average Difference: 0.023 +/- 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: 1.065 ppm Count: 92 Average Difference: -0.281 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.772 ppm Count: 86 Average Difference: -0.273 +/- 0.726 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 92 Average Difference: -0.061 +/- 0.432 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.137 0.085 RESID 19 (T): CA 63.013 63.013 65.414 -2.401 RESID 19 (T): CB 69.504 69.504 68.896 0.608 RESID 20 (A): N 125.065 125.065 123.673 1.392 RESID 20 (A): HA 4.150 4.150 4.006 0.144 RESID 20 (A): CA 54.956 54.956 55.003 -0.047 RESID 20 (A): CB 18.997 18.997 18.281 0.716 RESID 20 (A): H 8.404 8.404 8.428 -0.024 RESID 21 (T): N 109.840 109.840 112.126 -2.286 RESID 21 (T): HA 4.235 4.235 4.033 0.202 RESID 21 (T): CA 64.668 64.668 65.074 -0.406 RESID 21 (T): CB 68.923 68.923 67.283 1.640 RESID 21 (T): H 7.910 7.910 8.261 -0.351 RESID 22 (Q): N 122.037 122.037 118.990 3.047 RESID 22 (Q): HA 4.051 4.051 4.020 0.031 RESID 22 (Q): CA 58.164 58.164 58.622 -0.458 RESID 22 (Q): CB 28.557 28.557 28.675 -0.118 RESID 22 (Q): H 7.953 7.953 7.618 0.335 RESID 23 (R): N 118.944 118.944 120.143 -1.199 RESID 23 (R): HA 4.106 4.106 4.108 -0.002 RESID 23 (R): CA 58.092 58.092 58.472 -0.380 RESID 23 (R): CB 30.147 30.147 30.102 0.045 RESID 23 (R): H 7.922 7.922 7.346 0.576 RESID 24 (F): N 116.543 116.543 115.212 1.331 RESID 24 (F): H 8.276 8.276 7.681 0.595 RESID 25 (H): HA 4.495 4.495 4.477 0.018 RESID 25 (H): CA 60.020 60.020 59.289 0.731 RESID 25 (H): CB 30.052 30.052 30.879 -0.827 RESID 26 (E): N 118.298 118.298 118.700 -0.402 RESID 26 (E): HA 3.990 3.990 4.056 -0.066 RESID 26 (E): CA 59.378 59.378 59.650 -0.272 RESID 26 (E): CB 29.312 29.312 29.373 -0.061 RESID 26 (E): H 8.148 8.148 8.623 -0.475 RESID 27 (I): N 121.761 121.761 117.099 4.662 RESID 27 (I): HA 3.964 3.964 3.726 0.238 RESID 27 (I): CA 63.463 63.463 63.198 0.265 RESID 27 (I): CB 37.250 37.250 36.769 0.481 RESID 27 (I): H 8.165 8.165 8.076 0.089 RESID 28 (E): N 122.042 122.042 121.687 0.355 RESID 28 (E): HA 3.837 3.837 3.971 -0.134 RESID 28 (E): CA 60.628 60.628 60.048 0.580 RESID 28 (E): CB 30.006 30.006 29.493 0.513 RESID 28 (E): H 8.541 8.541 7.790 0.751 RESID 29 (K): N 117.967 117.967 118.862 -0.895 RESID 29 (K): HA 3.942 3.942 4.063 -0.121 RESID 29 (K): CA 59.741 59.741 59.446 0.295 RESID 29 (K): CB 32.452 32.452 32.240 0.211 RESID 29 (K): H 7.517 7.517 7.855 -0.338 RESID 30 (F): N 122.144 122.144 120.185 1.959 RESID 30 (F): HA 4.429 4.429 4.334 0.095 RESID 30 (F): CA 60.787 60.787 61.111 -0.324 RESID 30 (F): CB 39.211 39.211 38.642 0.569 RESID 30 (F): H 8.066 8.066 8.054 0.012 RESID 31 (L): N 119.404 119.404 120.093 -0.689 RESID 31 (L): HA 3.734 3.734 4.010 -0.276 RESID 31 (L): CA 57.764 57.764 58.939 -1.175 RESID 31 (L): CB 41.436 41.436 41.657 -0.221 RESID 31 (L): H 8.739 8.739 8.445 0.294 RESID 32 (L): N 121.073 121.073 118.228 2.845 RESID 32 (L): HA 3.960 3.960 4.109 -0.149 RESID 32 (L): CA 58.332 58.332 58.423 -0.091 RESID 32 (L): CB 41.962 41.962 41.200 0.763 RESID 32 (L): H 7.736 7.736 7.636 0.100 RESID 33 (H): N 118.629 118.629 119.794 -1.165 RESID 33 (H): HA 4.346 4.346 4.391 -0.045 RESID 33 (H): CA 59.645 59.645 60.144 -0.499 RESID 33 (H): CB 30.301 30.301 30.710 -0.409 RESID 33 (H): H 7.681 7.681 8.088 -0.407 RESID 34 (I): N 118.602 118.602 120.297 -1.695 RESID 34 (I): HA 3.805 3.805 3.774 0.031 RESID 34 (I): CA 63.507 63.507 64.930 -1.423 RESID 34 (I): CB 37.445 37.445 38.051 -0.606 RESID 34 (I): H 8.502 8.502 8.838 -0.336 RESID 35 (T): N 117.776 117.776 116.159 1.617 RESID 35 (T): HA 4.116 4.116 3.973 0.143 RESID 35 (T): CA 68.694 68.694 66.643 2.051 RESID 35 (T): CB 68.694 68.694 68.067 0.627 RESID 35 (T): H 7.726 7.726 7.833 -0.107 RESID 36 (H): N 118.130 118.130 120.821 -2.691 RESID 36 (H): HA 4.401 4.401 4.153 0.248 RESID 36 (H): CA 58.786 58.786 59.121 -0.335 RESID 36 (H): CB 29.070 29.070 29.928 -0.858 RESID 36 (H): H 7.177 7.177 7.790 -0.613 RESID 37 (E): N 119.301 119.301 118.468 0.833 RESID 37 (E): HA 4.050 4.050 3.989 0.061 RESID 37 (E): CA 59.557 59.557 59.554 0.002 RESID 37 (E): CB 30.056 30.056 29.508 0.548 RESID 37 (E): H 7.335 7.335 7.832 -0.497 RESID 38 (V): N 122.744 122.744 119.831 2.913 RESID 38 (V): HA 3.422 3.422 3.643 -0.221 RESID 38 (V): CA 67.049 67.049 66.343 0.706 RESID 38 (V): CB 31.373 31.373 31.479 -0.106 RESID 38 (V): H 8.385 8.385 7.735 0.650 RESID 39 (D): N 120.471 120.471 120.680 -0.209 RESID 39 (D): HA 4.147 4.147 4.411 -0.264 RESID 39 (D): CA 57.726 57.726 57.116 0.610 RESID 39 (D): CB 40.387 40.387 40.738 -0.351 RESID 39 (D): H 8.054 8.054 7.854 0.200 RESID 40 (D): N 118.541 118.541 120.026 -1.485 RESID 40 (D): HA 4.420 4.420 4.370 0.050 RESID 40 (D): CA 57.487 57.487 57.954 -0.467 RESID 40 (D): CB 41.174 41.174 41.049 0.125 RESID 40 (D): H 7.587 7.587 7.831 -0.244 RESID 41 (L): N 123.241 123.241 117.221 6.020 RESID 41 (L): HA 4.168 4.168 4.159 0.009 RESID 41 (L): CA 57.707 57.707 58.221 -0.514 RESID 41 (L): CB 41.909 41.909 41.211 0.698 RESID 41 (L): H 8.032 8.032 8.197 -0.165 RESID 42 (E): N 117.508 117.508 120.525 -3.017 RESID 42 (E): HA 3.920 3.920 4.231 -0.311 RESID 42 (E): CA 59.082 59.082 59.135 -0.053 RESID 42 (E): CB 29.863 29.863 29.762 0.101 RESID 42 (E): H 8.010 8.010 8.260 -0.250 RESID 43 (K): N 117.032 117.032 115.226 1.806 RESID 43 (K): HA 4.243 4.243 4.355 -0.112 RESID 43 (K): CA 58.251 58.251 57.515 0.736 RESID 43 (K): CB 33.507 33.507 32.194 1.313 RESID 43 (K): H 7.596 7.596 7.748 -0.152 RESID 44 (T): N 110.288 110.288 112.376 -2.088 RESID 44 (T): HA 4.271 4.271 4.462 -0.191 RESID 44 (T): CA 62.820 62.820 63.169 -0.349 RESID 44 (T): CB 70.733 70.733 70.641 0.092 RESID 44 (T): H 8.227 8.227 7.375 0.852 RESID 45 (G): N 112.257 112.257 107.456 4.801 RESID 45 (G): CA 46.661 46.661 45.689 0.972 RESID 45 (G): H 8.727 8.727 8.226 0.501 RESID 46 (N): N 118.416 118.416 119.057 -0.641 RESID 46 (N): HA 4.469 4.469 4.319 0.150 RESID 46 (N): CA 54.297 54.297 54.038 0.259 RESID 46 (N): CB 39.110 39.110 36.339 2.771 RESID 46 (N): H 7.716 7.716 8.228 -0.512 RESID 47 (K): N 126.481 126.481 119.220 7.261 RESID 47 (K): HA 3.988 3.988 4.143 -0.155 RESID 47 (K): CA 59.191 59.191 58.502 0.689 RESID 47 (K): CB 32.513 32.513 32.343 0.170 RESID 47 (K): H 8.770 8.770 8.482 0.288 RESID 48 (D): N 121.710 121.710 115.157 6.553 RESID 48 (D): HA 4.467 4.467 4.781 -0.314 RESID 48 (D): CA 57.635 57.635 54.252 3.383 RESID 48 (D): CB 40.444 40.444 41.839 -1.395 RESID 48 (D): H 8.229 8.229 8.099 0.130 RESID 49 (E): N 121.695 121.695 122.015 -0.320 RESID 49 (E): HA 4.357 4.357 4.197 0.160 RESID 49 (E): H 8.048 8.048 8.689 -0.641 RESID 50 (K): N 120.099 120.099 118.412 1.687 RESID 50 (K): HA 3.651 3.651 3.905 -0.254 RESID 50 (K): CA 60.837 60.837 60.564 0.273 RESID 50 (K): CB 32.967 32.967 31.859 1.108 RESID 50 (K): H 7.975 7.975 8.474 -0.499 RESID 51 (A): N 118.238 118.238 119.973 -1.735 RESID 51 (A): HA 3.989 3.989 4.003 -0.014 RESID 51 (A): CA 55.393 55.393 55.025 0.368 RESID 51 (A): CB 18.212 18.212 18.431 -0.219 RESID 51 (A): H 7.614 7.614 8.369 -0.755 RESID 52 (R): N 120.311 120.311 119.528 0.783 RESID 52 (R): HA 5.891 5.891 4.104 1.787 RESID 52 (R): CA 60.050 60.050 59.332 0.718 RESID 52 (R): CB 30.411 30.411 30.415 -0.004 RESID 52 (R): H 7.883 7.883 7.667 0.216 RESID 53 (L): N 119.541 119.541 120.025 -0.484 RESID 53 (L): HA 3.946 3.946 4.107 -0.161 RESID 53 (L): CA 58.489 58.489 58.454 0.035 RESID 53 (L): CB 42.442 42.442 41.316 1.126 RESID 53 (L): H 8.553 8.553 8.660 -0.107 RESID 54 (L): N 117.789 117.789 120.151 -2.362 RESID 54 (L): HA 4.065 4.065 3.900 0.165 RESID 54 (L): CA 58.642 58.642 57.914 0.728 RESID 54 (L): CB 41.319 41.319 41.387 -0.068 RESID 54 (L): H 8.341 8.341 8.569 -0.228 RESID 55 (R): N 121.176 121.176 118.874 2.302 RESID 55 (R): HA 4.068 4.068 4.091 -0.023 RESID 55 (R): CA 60.325 60.325 58.247 2.078 RESID 55 (R): CB 30.070 30.070 29.502 0.569 RESID 55 (R): H 7.864 7.864 7.818 0.046 RESID 56 (E): N 119.256 119.256 119.800 -0.544 RESID 56 (E): HA 4.060 4.060 4.099 -0.039 RESID 56 (E): CA 59.894 59.894 59.457 0.437 RESID 56 (E): CB 29.901 29.901 29.219 0.682 RESID 56 (E): H 8.390 8.390 7.787 0.603 RESID 57 (L): N 120.312 120.312 118.364 1.948 RESID 57 (L): HA 4.128 4.128 4.224 -0.096 RESID 57 (L): CA 58.621 58.621 58.284 0.337 RESID 57 (L): CB 42.229 42.229 41.288 0.940 RESID 57 (L): H 8.802 8.802 8.008 0.794 RESID 58 (T): N 117.791 117.791 117.410 0.381 RESID 58 (T): HA 4.341 4.341 4.073 0.268 RESID 58 (T): CA 67.542 67.542 67.538 0.004 RESID 58 (T): CB 69.157 69.157 68.763 0.394 RESID 58 (T): H 8.182 8.182 7.851 0.331 RESID 59 (V): N 123.554 123.554 121.135 2.419 RESID 59 (V): HA 3.723 3.723 3.491 0.232 RESID 59 (V): CA 66.855 66.855 66.910 -0.055 RESID 59 (V): H 7.978 7.978 8.307 -0.329 RESID 60 (S): N 116.859 116.859 115.044 1.815 RESID 60 (S): HA 4.155 4.155 2.183 1.972 RESID 60 (S): CA 63.412 63.412 60.957 2.455 RESID 60 (S): H 7.715 7.715 7.623 0.092 RESID 61 (E): N 124.072 124.072 120.670 3.402 RESID 61 (E): HA 3.626 3.626 3.764 -0.138 RESID 61 (E): CA 60.502 60.502 59.157 1.345 RESID 61 (E): CB 29.794 29.794 29.493 0.301 RESID 61 (E): H 8.517 8.517 8.219 0.298 RESID 62 (A): N 120.467 120.467 122.165 -1.698 RESID 62 (A): HA 4.149 4.149 4.052 0.097 RESID 62 (A): CA 55.226 55.226 54.965 0.261 RESID 62 (A): CB 17.845 17.845 18.384 -0.539 RESID 62 (A): H 7.853 7.853 7.573 0.280 RESID 63 (F): N 119.936 119.936 116.658 3.278 RESID 63 (F): HA 4.265 4.265 4.332 -0.067 RESID 63 (F): CA 61.536 61.536 58.538 2.998 RESID 63 (F): CB 39.192 39.192 37.763 1.429 RESID 63 (F): H 7.946 7.946 7.009 0.937 RESID 64 (I): N 122.630 122.630 120.610 2.020 RESID 64 (I): HA 3.620 3.620 3.747 -0.127 RESID 64 (I): CA 66.358 66.358 64.335 2.023 RESID 64 (I): CB 38.381 38.381 37.055 1.326 RESID 64 (I): H 8.595 8.595 8.421 0.174 RESID 65 (E): N 120.257 120.257 119.209 1.048 RESID 65 (E): HA 4.589 4.589 4.080 0.509 RESID 65 (E): CA 59.356 59.356 60.001 -0.645 RESID 65 (E): CB 29.601 29.601 29.543 0.058 RESID 65 (E): H 9.078 9.078 8.014 1.064 RESID 66 (G): N 108.368 108.368 107.826 0.542 RESID 66 (G): CA 47.153 47.153 46.786 0.367 RESID 66 (G): H 8.379 8.379 8.135 0.244 RESID 67 (S): N 119.358 119.358 118.247 1.111 RESID 67 (S): HA 3.988 3.988 4.110 -0.122 RESID 67 (S): CA 62.501 62.501 61.622 0.879 RESID 67 (S): CB 63.441 63.441 63.196 0.245 RESID 67 (S): H 7.694 7.694 8.106 -0.412 RESID 68 (R): N 121.212 121.212 119.927 1.285 RESID 68 (R): HA 3.908 3.908 4.267 -0.359 RESID 68 (R): CA 61.041 61.041 59.068 1.973 RESID 68 (R): CB 30.757 30.757 29.438 1.319 RESID 68 (R): H 8.684 8.684 7.942 0.742 RESID 69 (G): N 124.556 124.556 107.181 17.375 RESID 69 (G): CA 47.263 47.263 46.690 0.574 RESID 69 (G): H 8.068 8.068 8.416 -0.348 RESID 70 (Y): N 123.123 123.123 123.410 -0.287 RESID 70 (Y): HA 4.069 4.069 4.151 -0.082 RESID 70 (Y): CA 60.820 60.820 61.161 -0.341 RESID 70 (Y): CB 37.747 37.747 38.462 -0.715 RESID 70 (Y): H 7.337 7.337 7.631 -0.294 RESID 71 (F): N 117.809 117.809 118.128 -0.319 RESID 71 (F): HA 3.667 3.667 4.001 -0.334 RESID 71 (F): CA 60.489 60.489 60.796 -0.307 RESID 71 (F): CB 38.749 38.749 38.046 0.703 RESID 71 (F): H 7.965 7.965 7.589 0.376 RESID 72 (Q): N 115.519 115.519 117.885 -2.366 RESID 72 (Q): HA 3.858 3.858 4.056 -0.198 RESID 72 (Q): CA 59.608 59.608 59.016 0.592 RESID 72 (Q): CB 28.996 28.996 28.573 0.423 RESID 72 (Q): H 8.522 8.522 7.878 0.644 RESID 73 (R): N 118.947 118.947 117.351 1.596 RESID 73 (R): HA 3.872 3.872 4.097 -0.225 RESID 73 (R): CA 59.921 59.921 58.485 1.436 RESID 73 (R): CB 30.086 30.086 29.776 0.310 RESID 73 (R): H 7.677 7.677 7.677 0.000 RESID 74 (E): N 121.204 121.204 121.645 -0.441 RESID 74 (E): HA 3.682 3.682 3.950 -0.268 RESID 74 (E): CA 58.934 58.934 59.032 -0.098 RESID 74 (E): CB 29.693 29.693 28.981 0.712 RESID 74 (E): H 7.897 7.897 8.310 -0.413 RESID 75 (L): N 115.348 115.348 119.045 -3.697 RESID 75 (L): HA 4.060 4.060 4.202 -0.142 RESID 75 (L): CA 56.894 56.894 57.818 -0.924 RESID 75 (L): CB 42.330 42.330 42.071 0.259 RESID 75 (L): H 7.746 7.746 7.796 -0.050 RESID 76 (K): N 117.429 117.429 116.958 0.471 RESID 76 (K): HA 4.200 4.200 4.367 -0.167 RESID 76 (K): CA 56.608 56.608 56.131 0.477 RESID 76 (K): CB 32.883 32.883 32.169 0.714 RESID 76 (K): H 7.233 7.233 7.943 -0.710 RESID 77 (R): N 120.555 120.555 121.094 -0.539 RESID 77 (R): HA 4.126 4.126 4.032 0.095 RESID 77 (R): CA 57.699 57.699 58.928 -1.229 RESID 77 (R): CB 31.798 31.798 30.267 1.531 RESID 77 (R): H 7.701 7.701 8.177 -0.476 RESID 78 (T): N 111.768 111.768 108.142 3.626 RESID 78 (T): HA 4.414 4.414 4.041 0.373 RESID 78 (T): CA 62.557 62.557 64.063 -1.506 RESID 78 (T): CB 69.221 69.221 68.215 1.006 RESID 78 (T): H 8.638 8.638 8.122 0.516 RESID 79 (D): N 120.616 120.616 119.918 0.698 RESID 79 (D): HA 4.632 4.632 4.835 -0.203 RESID 79 (D): CA 52.962 52.962 53.947 -0.985 RESID 79 (D): CB 40.246 40.246 41.531 -1.285 RESID 79 (D): H 8.465 8.465 8.392 0.073 RESID 80 (L): N 120.063 120.063 116.005 4.058 RESID 80 (L): HA 4.245 4.245 5.207 -0.962 RESID 80 (L): CA 55.212 55.212 53.993 1.219 RESID 80 (L): CB 43.795 43.795 45.535 -1.740 RESID 80 (L): H 7.157 7.157 7.446 -0.289 RESID 81 (D): N 125.396 125.396 122.027 3.369 RESID 81 (D): HA 4.569 4.569 4.982 -0.413 RESID 81 (D): CA 53.977 53.977 53.092 0.885 RESID 81 (D): CB 42.800 42.800 44.587 -1.786 RESID 81 (D): H 8.926 8.926 8.210 0.716 RESID 82 (L): N 122.508 122.508 120.275 2.233 RESID 82 (L): HA 3.838 3.838 4.358 -0.520 RESID 82 (L): CA 58.821 58.821 57.878 0.943 RESID 82 (L): CB 42.195 42.195 41.740 0.455 RESID 82 (L): H 8.281 8.281 8.252 0.029 RESID 83 (L): N 119.413 119.413 120.479 -1.066 RESID 83 (L): HA 4.072 4.072 4.041 0.031 RESID 83 (L): CA 58.028 58.028 58.225 -0.197 RESID 83 (L): CB 41.351 41.351 40.398 0.953 RESID 83 (L): H 8.149 8.149 8.053 0.096 RESID 84 (E): N 119.941 119.941 117.859 2.082 RESID 84 (E): HA 3.846 3.846 3.760 0.086 RESID 84 (E): CA 58.523 58.523 59.816 -1.292 RESID 84 (E): CB 30.212 30.212 29.220 0.992 RESID 84 (E): H 7.725 7.725 8.619 -0.894 RESID 85 (K): N 119.400 119.400 119.610 -0.210 RESID 85 (K): HA 3.801 3.801 3.828 -0.027 RESID 85 (K): CA 60.820 60.820 59.276 1.544 RESID 85 (K): CB 32.915 32.915 32.020 0.895 RESID 85 (K): H 8.117 8.117 8.167 -0.050 RESID 86 (F): N 117.969 117.969 119.943 -1.974 RESID 86 (F): HA 4.289 4.289 4.102 0.187 RESID 86 (F): CA 60.869 60.869 61.265 -0.396 RESID 86 (F): CB 38.755 38.755 38.563 0.192 RESID 86 (F): H 7.975 7.975 8.180 -0.205 RESID 87 (N): N 118.904 118.904 118.537 0.367 RESID 87 (N): HA 4.361 4.361 4.400 -0.039 RESID 87 (N): CA 56.268 56.268 56.387 -0.119 RESID 87 (N): CB 38.098 38.098 38.495 -0.397 RESID 87 (N): H 8.259 8.259 7.294 0.965 RESID 88 (F): N 121.068 121.068 118.649 2.419 RESID 88 (F): HA 4.266 4.266 3.304 0.962 RESID 88 (F): CA 59.787 59.787 58.703 1.084 RESID 88 (F): CB 38.030 38.030 37.494 0.536 RESID 88 (F): H 8.618 8.618 7.402 1.216 RESID 89 (E): N 120.500 120.500 119.026 1.474 RESID 89 (E): HA 3.853 3.853 3.851 0.002 RESID 89 (E): CA 60.497 60.497 59.354 1.143 RESID 89 (E): CB 29.511 29.511 29.156 0.355 RESID 89 (E): H 8.709 8.709 8.699 0.010 RESID 90 (A): N 123.117 123.117 122.104 1.013 RESID 90 (A): HA 4.038 4.038 4.097 -0.059 RESID 90 (A): CA 55.001 55.001 54.904 0.097 RESID 90 (A): CB 17.948 17.948 18.060 -0.112 RESID 90 (A): H 8.158 8.158 7.958 0.200 RESID 91 (A): N 122.919 122.919 121.501 1.418 RESID 91 (A): HA 3.951 3.951 4.195 -0.244 RESID 91 (A): CA 55.279 55.279 54.648 0.631 RESID 91 (A): CB 17.666 17.666 18.291 -0.625 RESID 91 (A): H 7.841 7.841 8.168 -0.327 RESID 92 (L): N 119.956 119.956 119.813 0.143 RESID 92 (L): HA 4.047 4.047 4.153 -0.106 RESID 92 (L): CA 58.459 58.459 58.195 0.264 RESID 92 (L): CB 42.159 42.159 41.844 0.314 RESID 92 (L): H 8.091 8.091 8.410 -0.319 RESID 93 (A): N 120.763 120.763 120.691 0.072 RESID 93 (A): HA 4.130 4.130 4.109 0.021 RESID 93 (A): CA 55.404 55.404 55.117 0.287 RESID 93 (A): CB 17.870 17.870 18.294 -0.424 RESID 93 (A): H 7.774 7.774 7.932 -0.158 RESID 94 (T): N 117.510 117.510 116.259 1.251 RESID 94 (T): HA 4.234 4.234 4.086 0.148 RESID 94 (T): CA 67.364 67.364 66.953 0.411 RESID 94 (T): CB 68.779 68.779 68.718 0.061 RESID 94 (T): H 8.188 8.188 7.831 0.357 RESID 95 (G): N 110.009 110.009 110.121 -0.112 RESID 95 (G): CA 48.150 48.150 46.757 1.393 RESID 95 (G): H 8.547 8.547 8.908 -0.361 RESID 96 (D): N 121.634 121.634 122.884 -1.250 RESID 96 (D): HA 4.268 4.268 4.426 -0.158 RESID 96 (D): CA 57.936 57.936 57.455 0.481 RESID 96 (D): CB 40.640 40.640 40.670 -0.030 RESID 96 (D): H 8.548 8.548 8.134 0.414 RESID 97 (L): N 122.599 122.599 119.626 2.973 RESID 97 (L): HA 4.008 4.008 4.075 -0.067 RESID 97 (L): CA 58.442 58.442 57.698 0.744 RESID 97 (L): CB 41.929 41.929 42.226 -0.297 RESID 97 (L): H 7.618 7.618 7.656 -0.038 RESID 98 (L): N 119.913 119.913 118.251 1.662 RESID 98 (L): HA 4.031 4.031 4.087 -0.056 RESID 98 (L): CA 57.808 57.808 58.160 -0.353 RESID 98 (L): CB 42.361 42.361 41.217 1.144 RESID 98 (L): H 8.224 8.224 7.962 0.262 RESID 99 (L): N 118.616 118.616 120.586 -1.970 RESID 99 (L): HA 3.975 3.975 3.878 0.097 RESID 99 (L): CA 58.069 58.069 57.847 0.222 RESID 99 (L): CB 42.165 42.165 41.586 0.579 RESID 99 (L): H 8.359 8.359 8.571 -0.212 RESID 100 (K): N 118.988 118.988 119.019 -0.031 RESID 100 (K): HA 3.884 3.884 4.005 -0.121 RESID 100 (K): CA 60.267 60.267 59.091 1.176 RESID 100 (K): CB 32.171 32.171 31.642 0.529 RESID 100 (K): H 7.566 7.566 7.752 -0.186 RESID 101 (D): N 121.591 121.591 120.709 0.882 RESID 101 (D): HA 4.397 4.397 4.512 -0.115 RESID 101 (D): CA 57.696 57.696 56.443 1.253 RESID 101 (D): CB 40.405 40.405 40.719 -0.314 RESID 101 (D): H 7.743 7.743 7.847 -0.104 RESID 102 (L): N 123.215 123.215 120.574 2.641 RESID 102 (L): HA 3.850 3.850 3.865 -0.015 RESID 102 (L): CA 59.841 59.841 57.933 1.908 RESID 102 (L): CB 42.572 42.572 41.722 0.850 RESID 102 (L): H 8.760 8.760 8.370 0.390 RESID 103 (K): N 119.648 119.648 119.261 0.387 RESID 103 (K): HA 4.068 4.068 3.982 0.086 RESID 103 (K): CA 58.792 58.792 59.340 -0.548 RESID 103 (K): CB 31.132 31.132 32.329 -1.197 RESID 103 (K): H 8.883 8.883 7.816 1.067 RESID 104 (A): N 122.844 122.844 121.642 1.202 RESID 104 (A): HA 4.160 4.160 4.136 0.024 RESID 104 (A): CA 55.300 55.300 54.822 0.478 RESID 104 (A): CB 18.020 18.020 18.207 -0.187 RESID 104 (A): H 7.721 7.721 7.647 0.074 RESID 105 (L): N 120.380 120.380 118.789 1.591 RESID 105 (L): HA 3.992 3.992 3.994 -0.002 RESID 105 (L): CA 58.186 58.186 58.307 -0.121 RESID 105 (L): CB 42.804 42.804 41.068 1.736 RESID 105 (L): H 7.762 7.762 8.271 -0.509 RESID 106 (Q): N 118.781 118.781 119.423 -0.642 RESID 106 (Q): HA 3.585 3.585 3.913 -0.328 RESID 106 (Q): CA 59.977 59.977 59.487 0.490 RESID 106 (Q): CB 29.627 29.627 28.495 1.132 RESID 106 (Q): H 8.658 8.658 8.007 0.651 RESID 107 (K): N 118.977 118.977 118.743 0.234 RESID 107 (K): HA 3.948 3.948 4.107 -0.159 RESID 107 (K): CA 59.495 59.495 58.350 1.145 RESID 107 (K): CB 32.423 32.423 31.669 0.754 RESID 107 (K): H 7.786 7.786 7.703 0.083 RESID 108 (R): N 117.470 117.470 120.336 -2.866 RESID 108 (R): HA 4.003 4.003 4.093 -0.090 RESID 108 (R): CA 59.582 59.582 59.553 0.029 RESID 108 (R): CB 31.628 31.628 30.247 1.381 RESID 108 (R): H 7.469 7.469 7.671 -0.202 RESID 109 (V): N 117.865 117.865 119.758 -1.893 RESID 109 (V): HA 3.482 3.482 3.766 -0.284 RESID 109 (V): CA 66.611 66.611 65.995 0.616 RESID 109 (V): CB 32.211 32.211 31.378 0.833 RESID 109 (V): H 8.084 8.084 8.355 -0.271 RESID 110 (Q): N 119.617 119.617 117.411 2.206 RESID 110 (Q): HA 3.876 3.876 4.106 -0.230 RESID 110 (Q): CA 59.234 59.234 58.505 0.729 RESID 110 (Q): CB 29.024 29.024 28.804 0.220 RESID 110 (Q): H 8.512 8.512 8.327 0.185 RESID 111 (D): N 117.490 117.490 117.274 0.216 RESID 111 (D): HA 4.491 4.491 4.659 -0.168 RESID 111 (D): CA 55.281 55.281 55.812 -0.531 RESID 111 (D): CB 40.835 40.835 42.294 -1.459 RESID 111 (D): H 8.194 8.194 7.879 0.315 RESID 112 (S): N 116.625 116.625 111.560 5.065 RESID 112 (S): HA 4.288 4.288 4.019 0.269 RESID 112 (S): CA 59.770 59.770 60.890 -1.120 RESID 112 (S): CB 63.990 63.990 61.405 2.585 RESID 112 (S): H 7.479 7.479 8.582 -1.103 N HA C CA CB H RESID 20 (A): 1.392 0.144 ----- -0.047 0.716 -0.024 RESID 21 (T): -2.286 0.202 ----- -0.406 1.640 -0.351 RESID 22 (Q): 3.047 0.031 ----- -0.458 -0.118 0.335 RESID 23 (R): -1.199 -0.002 ----- -0.380 0.045 0.576 RESID 24 (F): 1.331 ----- ----- ----- ----- 0.595 RESID 25 (H): ----- 0.018 ----- 0.731 -0.827 ----- RESID 26 (E): -0.402 -0.066 ----- -0.272 -0.061 -0.475 RESID 27 (I): 4.662 0.238 ----- 0.265 0.481 0.089 RESID 28 (E): 0.355 -0.134 ----- 0.580 0.513 0.751 RESID 29 (K): -0.895 -0.121 ----- 0.295 0.211 -0.338 RESID 30 (F): 1.959 0.095 ----- -0.324 0.569 0.012 RESID 31 (L): -0.689 -0.276 ----- -1.175 -0.221 0.294 RESID 32 (L): 2.845 -0.149 ----- -0.091 0.763 0.100 RESID 33 (H): -1.165 -0.045 ----- -0.499 -0.409 -0.407 RESID 34 (I): -1.695 0.031 ----- -1.423 -0.606 -0.336 RESID 35 (T): 1.617 0.143 ----- 2.051 0.627 -0.107 RESID 36 (H): -2.691 0.248 ----- -0.335 -0.858 -0.613 RESID 37 (E): 0.833 0.061 ----- 0.002 0.548 -0.497 RESID 38 (V): 2.913 -0.221 ----- 0.706 -0.106 0.650 RESID 39 (D): -0.209 -0.264 ----- 0.610 -0.351 0.200 RESID 40 (D): -1.485 0.050 ----- -0.467 0.125 -0.244 RESID 41 (L): 6.020 0.009 ----- -0.514 0.698 -0.165 RESID 42 (E): -3.017 -0.311 ----- -0.053 0.101 -0.250 RESID 43 (K): 1.806 -0.112 ----- 0.736 1.313 -0.152 RESID 44 (T): -2.088 -0.191 ----- -0.349 0.092 0.852 RESID 45 (G): 4.801 ----- ----- 0.972 ----- 0.501 RESID 46 (N): -0.641 0.150 ----- 0.259 2.771 -0.512 RESID 47 (K): 7.261 -0.155 ----- 0.689 0.170 0.288 RESID 48 (D): 6.553 -0.314 ----- 3.383 -1.395 0.130 RESID 49 (E): -0.320 0.160 ----- ----- ----- -0.641 RESID 50 (K): 1.687 -0.254 ----- 0.273 1.108 -0.499 RESID 51 (A): -1.735 -0.014 ----- 0.368 -0.219 -0.755 RESID 52 (R): 0.783 1.787 ----- 0.718 -0.004 0.216 RESID 53 (L): -0.484 -0.161 ----- 0.035 1.126 -0.107 RESID 54 (L): -2.362 0.165 ----- 0.728 -0.068 -0.228 RESID 55 (R): 2.302 -0.023 ----- 2.078 0.569 0.046 RESID 56 (E): -0.544 -0.039 ----- 0.437 0.682 0.603 RESID 57 (L): 1.948 -0.096 ----- 0.337 0.940 0.794 RESID 58 (T): 0.381 0.268 ----- 0.004 0.394 0.331 RESID 59 (V): 2.419 0.232 ----- -0.055 ----- -0.329 RESID 60 (S): 1.815 1.972 ----- 2.455 ----- 0.092 RESID 61 (E): 3.402 -0.138 ----- 1.345 0.301 0.298 RESID 62 (A): -1.698 0.097 ----- 0.261 -0.539 0.280 RESID 63 (F): 3.278 -0.067 ----- 2.998 1.429 0.937 RESID 64 (I): 2.020 -0.127 ----- 2.023 1.326 0.174 RESID 65 (E): 1.048 0.509 ----- -0.645 0.058 1.064 RESID 66 (G): 0.542 ----- ----- 0.367 ----- 0.244 RESID 67 (S): 1.111 -0.122 ----- 0.879 0.245 -0.412 RESID 68 (R): 1.285 -0.359 ----- 1.973 1.319 0.742 RESID 69 (G): 17.375 ----- ----- 0.574 ----- -0.348 RESID 70 (Y): -0.287 -0.082 ----- -0.341 -0.715 -0.294 RESID 71 (F): -0.319 -0.334 ----- -0.307 0.703 0.376 RESID 72 (Q): -2.366 -0.198 ----- 0.592 0.423 0.644 RESID 73 (R): 1.596 -0.225 ----- 1.436 0.310 0.000 RESID 74 (E): -0.441 -0.268 ----- -0.098 0.712 -0.413 RESID 75 (L): -3.697 -0.142 ----- -0.924 0.259 -0.050 RESID 76 (K): 0.471 -0.167 ----- 0.477 0.714 -0.710 RESID 77 (R): -0.539 0.095 ----- -1.229 1.531 -0.476 RESID 78 (T): 3.626 0.373 ----- -1.506 1.006 0.516 RESID 79 (D): 0.698 -0.203 ----- -0.985 -1.285 0.073 RESID 80 (L): 4.058 -0.962 ----- 1.219 -1.740 -0.289 RESID 81 (D): 3.369 -0.413 ----- 0.885 -1.786 0.716 RESID 82 (L): 2.233 -0.520 ----- 0.943 0.455 0.029 RESID 83 (L): -1.066 0.031 ----- -0.197 0.953 0.096 RESID 84 (E): 2.082 0.086 ----- -1.292 0.992 -0.894 RESID 85 (K): -0.210 -0.027 ----- 1.544 0.895 -0.050 RESID 86 (F): -1.974 0.187 ----- -0.396 0.192 -0.205 RESID 87 (N): 0.367 -0.039 ----- -0.119 -0.397 0.965 RESID 88 (F): 2.419 0.962 ----- 1.084 0.536 1.216 RESID 89 (E): 1.474 0.002 ----- 1.143 0.355 0.010 RESID 90 (A): 1.013 -0.059 ----- 0.097 -0.112 0.200 RESID 91 (A): 1.418 -0.244 ----- 0.631 -0.625 -0.327 RESID 92 (L): 0.143 -0.106 ----- 0.264 0.314 -0.319 RESID 93 (A): 0.072 0.021 ----- 0.287 -0.424 -0.158 RESID 94 (T): 1.251 0.148 ----- 0.411 0.061 0.357 RESID 95 (G): -0.112 ----- ----- 1.393 ----- -0.361 RESID 96 (D): -1.250 -0.158 ----- 0.481 -0.030 0.414 RESID 97 (L): 2.973 -0.067 ----- 0.744 -0.297 -0.038 RESID 98 (L): 1.662 -0.056 ----- -0.353 1.144 0.262 RESID 99 (L): -1.970 0.097 ----- 0.222 0.579 -0.212 RESID 100 (K): -0.031 -0.121 ----- 1.176 0.529 -0.186 RESID 101 (D): 0.882 -0.115 ----- 1.253 -0.314 -0.104 RESID 102 (L): 2.641 -0.015 ----- 1.908 0.850 0.390 RESID 103 (K): 0.387 0.086 ----- -0.548 -1.197 1.067 RESID 104 (A): 1.202 0.024 ----- 0.478 -0.187 0.074 RESID 105 (L): 1.591 -0.002 ----- -0.121 1.736 -0.509 RESID 106 (Q): -0.642 -0.328 ----- 0.490 1.132 0.651 RESID 107 (K): 0.234 -0.159 ----- 1.145 0.754 0.083 RESID 108 (R): -2.866 -0.090 ----- 0.029 1.381 -0.202 RESID 109 (V): -1.893 -0.284 ----- 0.616 0.833 -0.271 RESID 110 (Q): 2.206 -0.230 ----- 0.729 0.220 0.185 RESID 111 (D): 0.216 -0.168 ----- -0.531 -1.459 0.315 RESID 112 (S): 5.065 0.269 ----- -1.120 2.585 -1.103 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 92 Average Difference: -0.966 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 97 Average Difference: 0.007 +/- 0.355 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: 1.021 ppm Count: 92 Average Difference: -0.335 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 86 Average Difference: -0.317 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 92 Average Difference: -0.053 +/- 0.471 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.084 0.138 RESID 19 (T): CA 63.013 63.013 65.406 -2.393 RESID 19 (T): CB 69.504 69.504 68.784 0.720 RESID 20 (A): N 125.065 125.065 124.422 0.643 RESID 20 (A): HA 4.150 4.150 3.934 0.216 RESID 20 (A): CA 54.956 54.956 54.777 0.179 RESID 20 (A): CB 18.997 18.997 18.089 0.908 RESID 20 (A): H 8.404 8.404 8.377 0.027 RESID 21 (T): N 109.840 109.840 111.610 -1.770 RESID 21 (T): HA 4.235 4.235 3.801 0.434 RESID 21 (T): CA 64.668 64.668 64.747 -0.079 RESID 21 (T): CB 68.923 68.923 67.655 1.268 RESID 21 (T): H 7.910 7.910 8.086 -0.176 RESID 22 (Q): N 122.037 122.037 118.954 3.083 RESID 22 (Q): HA 4.051 4.051 4.137 -0.086 RESID 22 (Q): CA 58.164 58.164 58.553 -0.389 RESID 22 (Q): CB 28.557 28.557 28.941 -0.384 RESID 22 (Q): H 7.953 7.953 7.615 0.338 RESID 23 (R): N 118.944 118.944 119.489 -0.545 RESID 23 (R): HA 4.106 4.106 4.065 0.041 RESID 23 (R): CA 58.092 58.092 58.361 -0.269 RESID 23 (R): CB 30.147 30.147 30.363 -0.216 RESID 23 (R): H 7.922 7.922 7.415 0.507 RESID 24 (F): N 116.543 116.543 115.019 1.524 RESID 24 (F): H 8.276 8.276 7.586 0.690 RESID 25 (H): HA 4.495 4.495 4.600 -0.105 RESID 25 (H): CA 60.020 60.020 57.743 2.277 RESID 25 (H): CB 30.052 30.052 31.387 -1.335 RESID 26 (E): N 118.298 118.298 120.315 -2.017 RESID 26 (E): HA 3.990 3.990 4.086 -0.096 RESID 26 (E): CA 59.378 59.378 59.534 -0.156 RESID 26 (E): CB 29.312 29.312 28.969 0.343 RESID 26 (E): H 8.148 8.148 8.634 -0.486 RESID 27 (I): N 121.761 121.761 117.634 4.127 RESID 27 (I): HA 3.964 3.964 3.809 0.155 RESID 27 (I): CA 63.463 63.463 65.279 -1.816 RESID 27 (I): CB 37.250 37.250 37.727 -0.477 RESID 27 (I): H 8.165 8.165 8.214 -0.049 RESID 28 (E): N 122.042 122.042 120.506 1.536 RESID 28 (E): HA 3.837 3.837 4.020 -0.183 RESID 28 (E): CA 60.628 60.628 60.135 0.493 RESID 28 (E): CB 30.006 30.006 29.344 0.662 RESID 28 (E): H 8.541 8.541 8.230 0.311 RESID 29 (K): N 117.967 117.967 119.185 -1.218 RESID 29 (K): HA 3.942 3.942 4.087 -0.145 RESID 29 (K): CA 59.741 59.741 59.376 0.365 RESID 29 (K): CB 32.452 32.452 32.329 0.123 RESID 29 (K): H 7.517 7.517 7.797 -0.280 RESID 30 (F): N 122.144 122.144 120.630 1.514 RESID 30 (F): HA 4.429 4.429 4.382 0.047 RESID 30 (F): CA 60.787 60.787 61.008 -0.221 RESID 30 (F): CB 39.211 39.211 38.756 0.455 RESID 30 (F): H 8.066 8.066 8.035 0.031 RESID 31 (L): N 119.404 119.404 119.950 -0.546 RESID 31 (L): HA 3.734 3.734 3.961 -0.227 RESID 31 (L): CA 57.764 57.764 58.831 -1.067 RESID 31 (L): CB 41.436 41.436 41.540 -0.104 RESID 31 (L): H 8.739 8.739 8.605 0.134 RESID 32 (L): N 121.073 121.073 117.323 3.750 RESID 32 (L): HA 3.960 3.960 4.168 -0.208 RESID 32 (L): CA 58.332 58.332 58.134 0.198 RESID 32 (L): CB 41.962 41.962 41.145 0.817 RESID 32 (L): H 7.736 7.736 7.687 0.049 RESID 33 (H): N 118.629 118.629 119.332 -0.703 RESID 33 (H): HA 4.346 4.346 4.329 0.017 RESID 33 (H): CA 59.645 59.645 58.159 1.486 RESID 33 (H): CB 30.301 30.301 29.684 0.617 RESID 33 (H): H 7.681 7.681 8.232 -0.551 RESID 34 (I): N 118.602 118.602 120.430 -1.828 RESID 34 (I): HA 3.805 3.805 3.897 -0.092 RESID 34 (I): CA 63.507 63.507 64.459 -0.952 RESID 34 (I): CB 37.445 37.445 38.048 -0.603 RESID 34 (I): H 8.502 8.502 8.516 -0.014 RESID 35 (T): N 117.776 117.776 115.941 1.835 RESID 35 (T): HA 4.116 4.116 3.962 0.154 RESID 35 (T): CA 68.694 68.694 66.769 1.925 RESID 35 (T): CB 68.694 68.694 68.114 0.580 RESID 35 (T): H 7.726 7.726 7.793 -0.067 RESID 36 (H): N 118.130 118.130 120.538 -2.408 RESID 36 (H): HA 4.401 4.401 4.219 0.182 RESID 36 (H): CA 58.786 58.786 58.840 -0.054 RESID 36 (H): CB 29.070 29.070 30.036 -0.966 RESID 36 (H): H 7.177 7.177 7.948 -0.771 RESID 37 (E): N 119.301 119.301 118.761 0.540 RESID 37 (E): HA 4.050 4.050 4.080 -0.030 RESID 37 (E): CA 59.557 59.557 59.261 0.296 RESID 37 (E): CB 30.056 30.056 29.575 0.481 RESID 37 (E): H 7.335 7.335 7.997 -0.662 RESID 38 (V): N 122.744 122.744 119.256 3.488 RESID 38 (V): HA 3.422 3.422 3.593 -0.171 RESID 38 (V): CA 67.049 67.049 66.546 0.503 RESID 38 (V): CB 31.373 31.373 31.467 -0.094 RESID 38 (V): H 8.385 8.385 7.790 0.595 RESID 39 (D): N 120.471 120.471 119.211 1.260 RESID 39 (D): HA 4.147 4.147 4.379 -0.232 RESID 39 (D): CA 57.726 57.726 57.020 0.707 RESID 39 (D): CB 40.387 40.387 40.519 -0.132 RESID 39 (D): H 8.054 8.054 7.756 0.298 RESID 40 (D): N 118.541 118.541 119.865 -1.324 RESID 40 (D): HA 4.420 4.420 4.437 -0.017 RESID 40 (D): CA 57.487 57.487 56.907 0.580 RESID 40 (D): CB 41.174 41.174 41.150 0.024 RESID 40 (D): H 7.587 7.587 7.787 -0.200 RESID 41 (L): N 123.241 123.241 117.674 5.567 RESID 41 (L): HA 4.168 4.168 4.380 -0.212 RESID 41 (L): CA 57.707 57.707 57.827 -0.120 RESID 41 (L): CB 41.909 41.909 41.216 0.693 RESID 41 (L): H 8.032 8.032 8.245 -0.213 RESID 42 (E): N 117.508 117.508 118.322 -0.814 RESID 42 (E): HA 3.920 3.920 4.048 -0.128 RESID 42 (E): CA 59.082 59.082 59.069 0.013 RESID 42 (E): CB 29.863 29.863 29.537 0.327 RESID 42 (E): H 8.010 8.010 8.268 -0.258 RESID 43 (K): N 117.032 117.032 116.968 0.064 RESID 43 (K): HA 4.243 4.243 4.182 0.061 RESID 43 (K): CA 58.251 58.251 58.476 -0.225 RESID 43 (K): CB 33.507 33.507 32.194 1.313 RESID 43 (K): H 7.596 7.596 7.709 -0.113 RESID 44 (T): N 110.288 110.288 111.702 -1.414 RESID 44 (T): HA 4.271 4.271 4.395 -0.124 RESID 44 (T): CA 62.820 62.820 63.303 -0.483 RESID 44 (T): CB 70.733 70.733 71.025 -0.292 RESID 44 (T): H 8.227 8.227 7.432 0.795 RESID 45 (G): N 112.257 112.257 107.516 4.741 RESID 45 (G): CA 46.661 46.661 45.804 0.857 RESID 45 (G): H 8.727 8.727 8.306 0.421 RESID 46 (N): N 118.416 118.416 118.553 -0.137 RESID 46 (N): HA 4.469 4.469 4.392 0.077 RESID 46 (N): CA 54.297 54.297 53.285 1.012 RESID 46 (N): CB 39.110 39.110 37.168 1.942 RESID 46 (N): H 7.716 7.716 8.376 -0.660 RESID 47 (K): N 126.481 126.481 119.077 7.404 RESID 47 (K): HA 3.988 3.988 4.165 -0.177 RESID 47 (K): CA 59.191 59.191 58.170 1.021 RESID 47 (K): CB 32.513 32.513 32.644 -0.131 RESID 47 (K): H 8.770 8.770 8.515 0.255 RESID 48 (D): N 121.710 121.710 114.697 7.013 RESID 48 (D): HA 4.467 4.467 4.729 -0.262 RESID 48 (D): CA 57.635 57.635 54.547 3.088 RESID 48 (D): CB 40.444 40.444 41.343 -0.899 RESID 48 (D): H 8.229 8.229 8.187 0.042 RESID 49 (E): N 121.695 121.695 122.537 -0.842 RESID 49 (E): HA 4.357 4.357 4.047 0.310 RESID 49 (E): H 8.048 8.048 8.585 -0.537 RESID 50 (K): N 120.099 120.099 120.083 0.016 RESID 50 (K): HA 3.651 3.651 3.979 -0.328 RESID 50 (K): CA 60.837 60.837 59.381 1.456 RESID 50 (K): CB 32.967 32.967 31.968 0.999 RESID 50 (K): H 7.975 7.975 7.759 0.216 RESID 51 (A): N 118.238 118.238 120.608 -2.370 RESID 51 (A): HA 3.989 3.989 4.092 -0.103 RESID 51 (A): CA 55.393 55.393 55.072 0.321 RESID 51 (A): CB 18.212 18.212 18.208 0.004 RESID 51 (A): H 7.614 7.614 8.339 -0.725 RESID 52 (R): N 120.311 120.311 119.636 0.675 RESID 52 (R): HA 5.891 5.891 4.068 1.823 RESID 52 (R): CA 60.050 60.050 59.294 0.756 RESID 52 (R): CB 30.411 30.411 30.416 -0.005 RESID 52 (R): H 7.883 7.883 7.885 -0.002 RESID 53 (L): N 119.541 119.541 119.769 -0.228 RESID 53 (L): HA 3.946 3.946 4.067 -0.121 RESID 53 (L): CA 58.489 58.489 58.352 0.137 RESID 53 (L): CB 42.442 42.442 41.321 1.121 RESID 53 (L): H 8.553 8.553 8.487 0.066 RESID 54 (L): N 117.789 117.789 120.097 -2.308 RESID 54 (L): HA 4.065 4.065 3.834 0.231 RESID 54 (L): CA 58.642 58.642 58.047 0.595 RESID 54 (L): CB 41.319 41.319 41.396 -0.077 RESID 54 (L): H 8.341 8.341 8.155 0.185 RESID 55 (R): N 121.176 121.176 118.069 3.107 RESID 55 (R): HA 4.068 4.068 4.059 0.009 RESID 55 (R): CA 60.325 60.325 59.135 1.190 RESID 55 (R): CB 30.070 30.070 29.782 0.288 RESID 55 (R): H 7.864 7.864 7.783 0.081 RESID 56 (E): N 119.256 119.256 120.953 -1.697 RESID 56 (E): HA 4.060 4.060 4.145 -0.085 RESID 56 (E): CA 59.894 59.894 59.446 0.448 RESID 56 (E): CB 29.901 29.901 29.331 0.570 RESID 56 (E): H 8.390 8.390 7.709 0.681 RESID 57 (L): N 120.312 120.312 115.824 4.488 RESID 57 (L): HA 4.128 4.128 4.389 -0.261 RESID 57 (L): CA 58.621 58.621 57.592 1.029 RESID 57 (L): CB 42.229 42.229 40.934 1.295 RESID 57 (L): H 8.802 8.802 8.006 0.796 RESID 58 (T): N 117.791 117.791 117.265 0.526 RESID 58 (T): HA 4.341 4.341 3.829 0.512 RESID 58 (T): CA 67.542 67.542 67.266 0.276 RESID 58 (T): CB 69.157 69.157 68.575 0.582 RESID 58 (T): H 8.182 8.182 7.856 0.326 RESID 59 (V): N 123.554 123.554 121.300 2.254 RESID 59 (V): HA 3.723 3.723 3.449 0.274 RESID 59 (V): CA 66.855 66.855 66.851 0.004 RESID 59 (V): H 7.978 7.978 8.444 -0.466 RESID 60 (S): N 116.859 116.859 114.052 2.807 RESID 60 (S): HA 4.155 4.155 1.138 3.017 RESID 60 (S): CA 63.412 63.412 60.817 2.595 RESID 60 (S): H 7.715 7.715 7.529 0.186 RESID 61 (E): N 124.072 124.072 121.146 2.926 RESID 61 (E): HA 3.626 3.626 3.766 -0.140 RESID 61 (E): CA 60.502 60.502 59.235 1.267 RESID 61 (E): CB 29.794 29.794 29.427 0.367 RESID 61 (E): H 8.517 8.517 8.168 0.349 RESID 62 (A): N 120.467 120.467 121.431 -0.964 RESID 62 (A): HA 4.149 4.149 4.318 -0.169 RESID 62 (A): CA 55.226 55.226 54.733 0.493 RESID 62 (A): CB 17.845 17.845 18.409 -0.564 RESID 62 (A): H 7.853 7.853 7.669 0.184 RESID 63 (F): N 119.936 119.936 117.340 2.596 RESID 63 (F): HA 4.265 4.265 4.235 0.030 RESID 63 (F): CA 61.536 61.536 58.739 2.797 RESID 63 (F): CB 39.192 39.192 37.467 1.725 RESID 63 (F): H 7.946 7.946 7.204 0.742 RESID 64 (I): N 122.630 122.630 120.442 2.188 RESID 64 (I): HA 3.620 3.620 3.356 0.264 RESID 64 (I): CA 66.358 66.358 63.960 2.398 RESID 64 (I): CB 38.381 38.381 36.769 1.612 RESID 64 (I): H 8.595 8.595 7.844 0.751 RESID 65 (E): N 120.257 120.257 119.705 0.552 RESID 65 (E): HA 4.589 4.589 4.067 0.522 RESID 65 (E): CA 59.356 59.356 59.279 0.077 RESID 65 (E): CB 29.601 29.601 28.902 0.699 RESID 65 (E): H 9.078 9.078 8.030 1.048 RESID 66 (G): N 108.368 108.368 108.400 -0.032 RESID 66 (G): CA 47.153 47.153 46.571 0.582 RESID 66 (G): H 8.379 8.379 8.627 -0.248 RESID 67 (S): N 119.358 119.358 117.185 2.173 RESID 67 (S): HA 3.988 3.988 4.015 -0.027 RESID 67 (S): CA 62.501 62.501 60.921 1.580 RESID 67 (S): CB 63.441 63.441 63.109 0.332 RESID 67 (S): H 7.694 7.694 8.353 -0.659 RESID 68 (R): N 121.212 121.212 120.870 0.342 RESID 68 (R): HA 3.908 3.908 4.126 -0.218 RESID 68 (R): CA 61.041 61.041 59.533 1.508 RESID 68 (R): CB 30.757 30.757 30.187 0.570 RESID 68 (R): H 8.684 8.684 7.902 0.782 RESID 69 (G): N 124.556 124.556 106.548 18.008 RESID 69 (G): CA 47.263 47.263 46.777 0.486 RESID 69 (G): H 8.068 8.068 8.015 0.053 RESID 70 (Y): N 123.123 123.123 122.692 0.431 RESID 70 (Y): HA 4.069 4.069 4.143 -0.074 RESID 70 (Y): CA 60.820 60.820 61.542 -0.722 RESID 70 (Y): CB 37.747 37.747 38.541 -0.794 RESID 70 (Y): H 7.337 7.337 7.699 -0.362 RESID 71 (F): N 117.809 117.809 118.082 -0.273 RESID 71 (F): HA 3.667 3.667 3.894 -0.227 RESID 71 (F): CA 60.489 60.489 60.152 0.337 RESID 71 (F): CB 38.749 38.749 37.769 0.980 RESID 71 (F): H 7.965 7.965 7.354 0.611 RESID 72 (Q): N 115.519 115.519 118.589 -3.070 RESID 72 (Q): HA 3.858 3.858 4.036 -0.178 RESID 72 (Q): CA 59.608 59.608 59.097 0.511 RESID 72 (Q): CB 28.996 28.996 28.566 0.430 RESID 72 (Q): H 8.522 8.522 7.901 0.621 RESID 73 (R): N 118.947 118.947 119.051 -0.104 RESID 73 (R): HA 3.872 3.872 4.028 -0.156 RESID 73 (R): CA 59.921 59.921 59.038 0.883 RESID 73 (R): CB 30.086 30.086 29.852 0.234 RESID 73 (R): H 7.677 7.677 7.704 -0.027 RESID 74 (E): N 121.204 121.204 120.362 0.842 RESID 74 (E): HA 3.682 3.682 3.942 -0.260 RESID 74 (E): CA 58.934 58.934 59.084 -0.150 RESID 74 (E): CB 29.693 29.693 28.913 0.780 RESID 74 (E): H 7.897 7.897 8.034 -0.137 RESID 75 (L): N 115.348 115.348 119.351 -4.003 RESID 75 (L): HA 4.060 4.060 4.150 -0.090 RESID 75 (L): CA 56.894 56.894 57.421 -0.527 RESID 75 (L): CB 42.330 42.330 42.095 0.235 RESID 75 (L): H 7.746 7.746 7.702 0.044 RESID 76 (K): N 117.429 117.429 116.378 1.051 RESID 76 (K): HA 4.200 4.200 4.281 -0.081 RESID 76 (K): CA 56.608 56.608 56.697 -0.089 RESID 76 (K): CB 32.883 32.883 32.557 0.326 RESID 76 (K): H 7.233 7.233 7.788 -0.555 RESID 77 (R): N 120.555 120.555 120.413 0.142 RESID 77 (R): HA 4.126 4.126 4.102 0.024 RESID 77 (R): CA 57.699 57.699 58.703 -1.004 RESID 77 (R): CB 31.798 31.798 30.390 1.408 RESID 77 (R): H 7.701 7.701 7.871 -0.170 RESID 78 (T): N 111.768 111.768 107.595 4.173 RESID 78 (T): HA 4.414 4.414 4.105 0.309 RESID 78 (T): CA 62.557 62.557 64.266 -1.708 RESID 78 (T): CB 69.221 69.221 67.661 1.560 RESID 78 (T): H 8.638 8.638 8.067 0.571 RESID 79 (D): N 120.616 120.616 119.837 0.779 RESID 79 (D): HA 4.632 4.632 4.846 -0.214 RESID 79 (D): CA 52.962 52.962 54.393 -1.431 RESID 79 (D): CB 40.246 40.246 41.502 -1.256 RESID 79 (D): H 8.465 8.465 8.448 0.017 RESID 80 (L): N 120.063 120.063 116.244 3.819 RESID 80 (L): HA 4.245 4.245 4.888 -0.643 RESID 80 (L): CA 55.212 55.212 53.555 1.657 RESID 80 (L): CB 43.795 43.795 46.109 -2.314 RESID 80 (L): H 7.157 7.157 7.374 -0.217 RESID 81 (D): N 125.396 125.396 122.652 2.744 RESID 81 (D): HA 4.569 4.569 4.984 -0.415 RESID 81 (D): CA 53.977 53.977 53.578 0.400 RESID 81 (D): CB 42.800 42.800 42.641 0.159 RESID 81 (D): H 8.926 8.926 8.222 0.704 RESID 82 (L): N 122.508 122.508 118.832 3.676 RESID 82 (L): HA 3.838 3.838 4.214 -0.376 RESID 82 (L): CA 58.821 58.821 57.922 0.899 RESID 82 (L): CB 42.195 42.195 41.643 0.552 RESID 82 (L): H 8.281 8.281 8.213 0.068 RESID 83 (L): N 119.413 119.413 120.123 -0.710 RESID 83 (L): HA 4.072 4.072 4.116 -0.044 RESID 83 (L): CA 58.028 58.028 57.833 0.195 RESID 83 (L): CB 41.351 41.351 39.836 1.515 RESID 83 (L): H 8.149 8.149 8.031 0.118 RESID 84 (E): N 119.941 119.941 118.531 1.410 RESID 84 (E): HA 3.846 3.846 3.764 0.082 RESID 84 (E): CA 58.523 58.523 59.039 -0.516 RESID 84 (E): CB 30.212 30.212 28.977 1.235 RESID 84 (E): H 7.725 7.725 8.517 -0.792 RESID 85 (K): N 119.400 119.400 119.852 -0.452 RESID 85 (K): HA 3.801 3.801 3.855 -0.054 RESID 85 (K): CA 60.820 60.820 59.418 1.402 RESID 85 (K): CB 32.915 32.915 32.272 0.643 RESID 85 (K): H 8.117 8.117 8.060 0.057 RESID 86 (F): N 117.969 117.969 119.441 -1.472 RESID 86 (F): HA 4.289 4.289 4.057 0.232 RESID 86 (F): CA 60.869 60.869 61.296 -0.427 RESID 86 (F): CB 38.755 38.755 38.781 -0.026 RESID 86 (F): H 7.975 7.975 8.043 -0.068 RESID 87 (N): N 118.904 118.904 117.293 1.611 RESID 87 (N): HA 4.361 4.361 4.287 0.074 RESID 87 (N): CA 56.268 56.268 56.660 -0.392 RESID 87 (N): CB 38.098 38.098 38.446 -0.348 RESID 87 (N): H 8.259 8.259 7.752 0.507 RESID 88 (F): N 121.068 121.068 118.853 2.215 RESID 88 (F): HA 4.266 4.266 3.199 1.067 RESID 88 (F): CA 59.787 59.787 58.604 1.183 RESID 88 (F): CB 38.030 38.030 36.914 1.116 RESID 88 (F): H 8.618 8.618 7.326 1.292 RESID 89 (E): N 120.500 120.500 119.436 1.064 RESID 89 (E): HA 3.853 3.853 3.925 -0.072 RESID 89 (E): CA 60.497 60.497 59.244 1.253 RESID 89 (E): CB 29.511 29.511 29.157 0.354 RESID 89 (E): H 8.709 8.709 8.670 0.039 RESID 90 (A): N 123.117 123.117 122.012 1.105 RESID 90 (A): HA 4.038 4.038 3.934 0.104 RESID 90 (A): CA 55.001 55.001 54.705 0.296 RESID 90 (A): CB 17.948 17.948 17.913 0.035 RESID 90 (A): H 8.158 8.158 7.825 0.333 RESID 91 (A): N 122.919 122.919 121.255 1.664 RESID 91 (A): HA 3.951 3.951 4.124 -0.173 RESID 91 (A): CA 55.279 55.279 54.520 0.759 RESID 91 (A): CB 17.666 17.666 18.426 -0.760 RESID 91 (A): H 7.841 7.841 8.065 -0.224 RESID 92 (L): N 119.956 119.956 119.681 0.275 RESID 92 (L): HA 4.047 4.047 4.143 -0.096 RESID 92 (L): CA 58.459 58.459 58.377 0.083 RESID 92 (L): CB 42.159 42.159 41.867 0.292 RESID 92 (L): H 8.091 8.091 8.377 -0.286 RESID 93 (A): N 120.763 120.763 120.932 -0.169 RESID 93 (A): HA 4.130 4.130 4.104 0.026 RESID 93 (A): CA 55.404 55.404 55.304 0.100 RESID 93 (A): CB 17.870 17.870 18.058 -0.188 RESID 93 (A): H 7.774 7.774 7.819 -0.045 RESID 94 (T): N 117.510 117.510 116.063 1.447 RESID 94 (T): HA 4.234 4.234 3.992 0.242 RESID 94 (T): CA 67.364 67.364 68.056 -0.692 RESID 94 (T): CB 68.779 68.779 68.775 0.004 RESID 94 (T): H 8.188 8.188 7.777 0.411 RESID 95 (G): N 110.009 110.009 109.191 0.818 RESID 95 (G): CA 48.150 48.150 46.661 1.489 RESID 95 (G): H 8.547 8.547 8.683 -0.136 RESID 96 (D): N 121.634 121.634 122.526 -0.892 RESID 96 (D): HA 4.268 4.268 4.428 -0.160 RESID 96 (D): CA 57.936 57.936 57.059 0.877 RESID 96 (D): CB 40.640 40.640 40.867 -0.227 RESID 96 (D): H 8.548 8.548 8.111 0.437 RESID 97 (L): N 122.599 122.599 119.525 3.074 RESID 97 (L): HA 4.008 4.008 4.229 -0.221 RESID 97 (L): CA 58.442 58.442 58.337 0.105 RESID 97 (L): CB 41.929 41.929 41.831 0.098 RESID 97 (L): H 7.618 7.618 7.645 -0.027 RESID 98 (L): N 119.913 119.913 117.653 2.260 RESID 98 (L): HA 4.031 4.031 4.629 -0.598 RESID 98 (L): CA 57.808 57.808 57.562 0.245 RESID 98 (L): CB 42.361 42.361 41.353 1.008 RESID 98 (L): H 8.224 8.224 7.714 0.510 RESID 99 (L): N 118.616 118.616 121.081 -2.465 RESID 99 (L): HA 3.975 3.975 3.845 0.130 RESID 99 (L): CA 58.069 58.069 58.043 0.026 RESID 99 (L): CB 42.165 42.165 41.625 0.540 RESID 99 (L): H 8.359 8.359 8.583 -0.224 RESID 100 (K): N 118.988 118.988 119.194 -0.206 RESID 100 (K): HA 3.884 3.884 3.957 -0.073 RESID 100 (K): CA 60.267 60.267 59.997 0.270 RESID 100 (K): CB 32.171 32.171 32.088 0.083 RESID 100 (K): H 7.566 7.566 7.731 -0.165 RESID 101 (D): N 121.591 121.591 120.884 0.707 RESID 101 (D): HA 4.397 4.397 4.433 -0.036 RESID 101 (D): CA 57.696 57.696 57.247 0.449 RESID 101 (D): CB 40.405 40.405 40.762 -0.357 RESID 101 (D): H 7.743 7.743 7.810 -0.067 RESID 102 (L): N 123.215 123.215 121.848 1.367 RESID 102 (L): HA 3.850 3.850 3.928 -0.078 RESID 102 (L): CA 59.841 59.841 58.865 0.976 RESID 102 (L): CB 42.572 42.572 41.979 0.593 RESID 102 (L): H 8.760 8.760 8.381 0.379 RESID 103 (K): N 119.648 119.648 118.458 1.190 RESID 103 (K): HA 4.068 4.068 3.943 0.125 RESID 103 (K): CA 58.792 58.792 59.719 -0.927 RESID 103 (K): CB 31.132 31.132 31.922 -0.791 RESID 103 (K): H 8.883 8.883 7.749 1.134 RESID 104 (A): N 122.844 122.844 121.698 1.146 RESID 104 (A): HA 4.160 4.160 4.234 -0.074 RESID 104 (A): CA 55.300 55.300 54.813 0.487 RESID 104 (A): CB 18.020 18.020 18.418 -0.398 RESID 104 (A): H 7.721 7.721 7.615 0.106 RESID 105 (L): N 120.380 120.380 118.790 1.590 RESID 105 (L): HA 3.992 3.992 4.062 -0.070 RESID 105 (L): CA 58.186 58.186 58.017 0.169 RESID 105 (L): CB 42.804 42.804 41.264 1.540 RESID 105 (L): H 7.762 7.762 8.353 -0.591 RESID 106 (Q): N 118.781 118.781 119.504 -0.723 RESID 106 (Q): HA 3.585 3.585 3.868 -0.283 RESID 106 (Q): CA 59.977 59.977 59.565 0.412 RESID 106 (Q): CB 29.627 29.627 28.556 1.071 RESID 106 (Q): H 8.658 8.658 8.498 0.160 RESID 107 (K): N 118.977 118.977 119.760 -0.783 RESID 107 (K): HA 3.948 3.948 4.068 -0.120 RESID 107 (K): CA 59.495 59.495 59.409 0.086 RESID 107 (K): CB 32.423 32.423 32.047 0.376 RESID 107 (K): H 7.786 7.786 7.713 0.073 RESID 108 (R): N 117.470 117.470 120.412 -2.942 RESID 108 (R): HA 4.003 4.003 4.078 -0.075 RESID 108 (R): CA 59.582 59.582 59.548 0.034 RESID 108 (R): CB 31.628 31.628 30.261 1.367 RESID 108 (R): H 7.469 7.469 7.641 -0.172 RESID 109 (V): N 117.865 117.865 119.980 -2.115 RESID 109 (V): HA 3.482 3.482 3.730 -0.248 RESID 109 (V): CA 66.611 66.611 66.471 0.140 RESID 109 (V): CB 32.211 32.211 31.848 0.363 RESID 109 (V): H 8.084 8.084 8.354 -0.270 RESID 110 (Q): N 119.617 119.617 118.018 1.599 RESID 110 (Q): HA 3.876 3.876 4.101 -0.225 RESID 110 (Q): CA 59.234 59.234 58.709 0.525 RESID 110 (Q): CB 29.024 29.024 28.743 0.281 RESID 110 (Q): H 8.512 8.512 8.380 0.132 RESID 111 (D): N 117.490 117.490 120.041 -2.551 RESID 111 (D): HA 4.491 4.491 4.581 -0.090 RESID 111 (D): CA 55.281 55.281 56.214 -0.933 RESID 111 (D): CB 40.835 40.835 40.616 0.219 RESID 111 (D): H 8.194 8.194 8.456 -0.262 RESID 112 (S): N 116.625 116.625 113.640 2.985 RESID 112 (S): HA 4.288 4.288 4.173 0.115 RESID 112 (S): CA 59.770 59.770 60.374 -0.604 RESID 112 (S): CB 63.990 63.990 63.445 0.545 RESID 112 (S): H 7.479 7.479 7.828 -0.349 N HA C CA CB H RESID 20 (A): 0.643 0.216 ----- 0.179 0.908 0.027 RESID 21 (T): -1.770 0.434 ----- -0.079 1.268 -0.176 RESID 22 (Q): 3.083 -0.086 ----- -0.389 -0.384 0.338 RESID 23 (R): -0.545 0.041 ----- -0.269 -0.216 0.507 RESID 24 (F): 1.524 ----- ----- ----- ----- 0.690 RESID 25 (H): ----- -0.105 ----- 2.277 -1.335 ----- RESID 26 (E): -2.017 -0.096 ----- -0.156 0.343 -0.486 RESID 27 (I): 4.127 0.155 ----- -1.816 -0.477 -0.049 RESID 28 (E): 1.536 -0.183 ----- 0.493 0.662 0.311 RESID 29 (K): -1.218 -0.145 ----- 0.365 0.123 -0.280 RESID 30 (F): 1.514 0.047 ----- -0.221 0.455 0.031 RESID 31 (L): -0.546 -0.227 ----- -1.067 -0.104 0.134 RESID 32 (L): 3.750 -0.208 ----- 0.198 0.817 0.049 RESID 33 (H): -0.703 0.017 ----- 1.486 0.617 -0.551 RESID 34 (I): -1.828 -0.092 ----- -0.952 -0.603 -0.014 RESID 35 (T): 1.835 0.154 ----- 1.925 0.580 -0.067 RESID 36 (H): -2.408 0.182 ----- -0.054 -0.966 -0.771 RESID 37 (E): 0.540 -0.030 ----- 0.296 0.481 -0.662 RESID 38 (V): 3.488 -0.171 ----- 0.503 -0.094 0.595 RESID 39 (D): 1.260 -0.232 ----- 0.707 -0.132 0.298 RESID 40 (D): -1.324 -0.017 ----- 0.580 0.024 -0.200 RESID 41 (L): 5.567 -0.212 ----- -0.120 0.693 -0.213 RESID 42 (E): -0.814 -0.128 ----- 0.013 0.327 -0.258 RESID 43 (K): 0.064 0.061 ----- -0.225 1.313 -0.113 RESID 44 (T): -1.414 -0.124 ----- -0.483 -0.292 0.795 RESID 45 (G): 4.741 ----- ----- 0.857 ----- 0.421 RESID 46 (N): -0.137 0.077 ----- 1.012 1.942 -0.660 RESID 47 (K): 7.404 -0.177 ----- 1.021 -0.131 0.255 RESID 48 (D): 7.013 -0.262 ----- 3.088 -0.899 0.042 RESID 49 (E): -0.842 0.310 ----- ----- ----- -0.537 RESID 50 (K): 0.016 -0.328 ----- 1.456 0.999 0.216 RESID 51 (A): -2.370 -0.103 ----- 0.321 0.004 -0.725 RESID 52 (R): 0.675 1.823 ----- 0.756 -0.005 -0.002 RESID 53 (L): -0.228 -0.121 ----- 0.137 1.121 0.066 RESID 54 (L): -2.308 0.231 ----- 0.595 -0.077 0.185 RESID 55 (R): 3.107 0.009 ----- 1.190 0.288 0.081 RESID 56 (E): -1.697 -0.085 ----- 0.448 0.570 0.681 RESID 57 (L): 4.488 -0.261 ----- 1.029 1.295 0.796 RESID 58 (T): 0.526 0.512 ----- 0.276 0.582 0.326 RESID 59 (V): 2.254 0.274 ----- 0.004 ----- -0.466 RESID 60 (S): 2.807 3.017 ----- 2.595 ----- 0.186 RESID 61 (E): 2.926 -0.140 ----- 1.267 0.367 0.349 RESID 62 (A): -0.964 -0.169 ----- 0.493 -0.564 0.184 RESID 63 (F): 2.596 0.030 ----- 2.797 1.725 0.742 RESID 64 (I): 2.188 0.264 ----- 2.398 1.612 0.751 RESID 65 (E): 0.552 0.522 ----- 0.077 0.699 1.048 RESID 66 (G): -0.032 ----- ----- 0.582 ----- -0.248 RESID 67 (S): 2.173 -0.027 ----- 1.580 0.332 -0.659 RESID 68 (R): 0.342 -0.218 ----- 1.508 0.570 0.782 RESID 69 (G): 18.008 ----- ----- 0.486 ----- 0.053 RESID 70 (Y): 0.431 -0.074 ----- -0.722 -0.794 -0.362 RESID 71 (F): -0.273 -0.227 ----- 0.337 0.980 0.611 RESID 72 (Q): -3.070 -0.178 ----- 0.511 0.430 0.621 RESID 73 (R): -0.104 -0.156 ----- 0.883 0.234 -0.027 RESID 74 (E): 0.842 -0.260 ----- -0.150 0.780 -0.137 RESID 75 (L): -4.003 -0.090 ----- -0.527 0.235 0.044 RESID 76 (K): 1.051 -0.081 ----- -0.089 0.326 -0.555 RESID 77 (R): 0.142 0.024 ----- -1.004 1.408 -0.170 RESID 78 (T): 4.173 0.309 ----- -1.708 1.560 0.571 RESID 79 (D): 0.779 -0.214 ----- -1.431 -1.256 0.017 RESID 80 (L): 3.819 -0.643 ----- 1.657 -2.314 -0.217 RESID 81 (D): 2.744 -0.415 ----- 0.400 0.159 0.704 RESID 82 (L): 3.676 -0.376 ----- 0.899 0.552 0.068 RESID 83 (L): -0.710 -0.044 ----- 0.195 1.515 0.118 RESID 84 (E): 1.410 0.082 ----- -0.516 1.235 -0.792 RESID 85 (K): -0.452 -0.054 ----- 1.402 0.643 0.057 RESID 86 (F): -1.472 0.232 ----- -0.427 -0.026 -0.068 RESID 87 (N): 1.611 0.074 ----- -0.392 -0.348 0.507 RESID 88 (F): 2.215 1.067 ----- 1.183 1.116 1.292 RESID 89 (E): 1.064 -0.072 ----- 1.253 0.354 0.039 RESID 90 (A): 1.105 0.104 ----- 0.296 0.035 0.333 RESID 91 (A): 1.664 -0.173 ----- 0.759 -0.760 -0.224 RESID 92 (L): 0.275 -0.096 ----- 0.083 0.292 -0.286 RESID 93 (A): -0.169 0.026 ----- 0.100 -0.188 -0.045 RESID 94 (T): 1.447 0.242 ----- -0.692 0.004 0.411 RESID 95 (G): 0.818 ----- ----- 1.489 ----- -0.136 RESID 96 (D): -0.892 -0.160 ----- 0.877 -0.227 0.437 RESID 97 (L): 3.074 -0.221 ----- 0.105 0.098 -0.027 RESID 98 (L): 2.260 -0.598 ----- 0.245 1.008 0.510 RESID 99 (L): -2.465 0.130 ----- 0.026 0.540 -0.224 RESID 100 (K): -0.206 -0.073 ----- 0.270 0.083 -0.165 RESID 101 (D): 0.707 -0.036 ----- 0.449 -0.357 -0.067 RESID 102 (L): 1.367 -0.078 ----- 0.976 0.593 0.379 RESID 103 (K): 1.190 0.125 ----- -0.927 -0.791 1.134 RESID 104 (A): 1.146 -0.074 ----- 0.487 -0.398 0.106 RESID 105 (L): 1.590 -0.070 ----- 0.169 1.540 -0.591 RESID 106 (Q): -0.723 -0.283 ----- 0.412 1.071 0.160 RESID 107 (K): -0.783 -0.120 ----- 0.086 0.376 0.073 RESID 108 (R): -2.942 -0.075 ----- 0.034 1.367 -0.172 RESID 109 (V): -2.115 -0.248 ----- 0.140 0.363 -0.270 RESID 110 (Q): 1.599 -0.225 ----- 0.525 0.281 0.132 RESID 111 (D): -2.551 -0.090 ----- -0.933 0.219 -0.262 RESID 112 (S): 2.985 0.115 ----- -0.604 0.545 -0.349 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 92 Average Difference: -0.976 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 97 Average Difference: -0.016 +/- 0.427 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: 1.020 ppm Count: 92 Average Difference: -0.358 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 86 Average Difference: -0.321 +/- 0.752 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 92 Average Difference: -0.076 +/- 0.441 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.212 0.010 RESID 19 (T): CA 63.013 63.013 64.604 -1.591 RESID 19 (T): CB 69.504 69.504 69.077 0.427 RESID 20 (A): N 125.065 125.065 123.819 1.246 RESID 20 (A): HA 4.150 4.150 4.080 0.070 RESID 20 (A): CA 54.956 54.956 55.026 -0.070 RESID 20 (A): CB 18.997 18.997 18.016 0.981 RESID 20 (A): H 8.404 8.404 8.533 -0.129 RESID 21 (T): N 109.840 109.840 111.578 -1.738 RESID 21 (T): HA 4.235 4.235 4.033 0.202 RESID 21 (T): CA 64.668 64.668 65.066 -0.398 RESID 21 (T): CB 68.923 68.923 67.362 1.560 RESID 21 (T): H 7.910 7.910 8.341 -0.431 RESID 22 (Q): N 122.037 122.037 118.843 3.194 RESID 22 (Q): HA 4.051 4.051 4.195 -0.144 RESID 22 (Q): CA 58.164 58.164 58.414 -0.250 RESID 22 (Q): CB 28.557 28.557 28.553 0.004 RESID 22 (Q): H 7.953 7.953 7.834 0.119 RESID 23 (R): N 118.944 118.944 120.437 -1.493 RESID 23 (R): HA 4.106 4.106 4.118 -0.012 RESID 23 (R): CA 58.092 58.092 58.038 0.054 RESID 23 (R): CB 30.147 30.147 30.251 -0.104 RESID 23 (R): H 7.922 7.922 7.501 0.421 RESID 24 (F): N 116.543 116.543 115.429 1.114 RESID 24 (F): H 8.276 8.276 7.685 0.591 RESID 25 (H): HA 4.495 4.495 4.604 -0.109 RESID 25 (H): CA 60.020 60.020 58.781 1.239 RESID 25 (H): CB 30.052 30.052 30.659 -0.607 RESID 26 (E): N 118.298 118.298 119.395 -1.097 RESID 26 (E): HA 3.990 3.990 3.928 0.062 RESID 26 (E): CA 59.378 59.378 59.832 -0.454 RESID 26 (E): CB 29.312 29.312 29.282 0.030 RESID 26 (E): H 8.148 8.148 8.542 -0.394 RESID 27 (I): N 121.761 121.761 116.600 5.161 RESID 27 (I): HA 3.964 3.964 3.779 0.185 RESID 27 (I): CA 63.463 63.463 63.592 -0.129 RESID 27 (I): CB 37.250 37.250 36.702 0.548 RESID 27 (I): H 8.165 8.165 8.134 0.031 RESID 28 (E): N 122.042 122.042 121.108 0.934 RESID 28 (E): HA 3.837 3.837 4.030 -0.193 RESID 28 (E): CA 60.628 60.628 59.766 0.862 RESID 28 (E): CB 30.006 30.006 29.223 0.783 RESID 28 (E): H 8.541 8.541 7.969 0.572 RESID 29 (K): N 117.967 117.967 119.466 -1.499 RESID 29 (K): HA 3.942 3.942 4.074 -0.132 RESID 29 (K): CA 59.741 59.741 59.490 0.251 RESID 29 (K): CB 32.452 32.452 32.178 0.274 RESID 29 (K): H 7.517 7.517 7.849 -0.332 RESID 30 (F): N 122.144 122.144 120.310 1.834 RESID 30 (F): HA 4.429 4.429 4.293 0.136 RESID 30 (F): CA 60.787 60.787 61.109 -0.322 RESID 30 (F): CB 39.211 39.211 38.722 0.489 RESID 30 (F): H 8.066 8.066 7.960 0.106 RESID 31 (L): N 119.404 119.404 118.433 0.971 RESID 31 (L): HA 3.734 3.734 3.905 -0.171 RESID 31 (L): CA 57.764 57.764 58.054 -0.290 RESID 31 (L): CB 41.436 41.436 41.309 0.127 RESID 31 (L): H 8.739 8.739 8.156 0.583 RESID 32 (L): N 121.073 121.073 117.869 3.204 RESID 32 (L): HA 3.960 3.960 4.145 -0.185 RESID 32 (L): CA 58.332 58.332 58.220 0.112 RESID 32 (L): CB 41.962 41.962 41.256 0.706 RESID 32 (L): H 7.736 7.736 7.696 0.040 RESID 33 (H): N 118.629 118.629 119.080 -0.451 RESID 33 (H): HA 4.346 4.346 4.334 0.012 RESID 33 (H): CA 59.645 59.645 58.332 1.313 RESID 33 (H): CB 30.301 30.301 30.026 0.275 RESID 33 (H): H 7.681 7.681 8.330 -0.649 RESID 34 (I): N 118.602 118.602 119.452 -0.850 RESID 34 (I): HA 3.805 3.805 3.545 0.260 RESID 34 (I): CA 63.507 63.507 64.603 -1.096 RESID 34 (I): CB 37.445 37.445 38.169 -0.724 RESID 34 (I): H 8.502 8.502 8.598 -0.096 RESID 35 (T): N 117.776 117.776 116.502 1.274 RESID 35 (T): HA 4.116 4.116 3.881 0.235 RESID 35 (T): CA 68.694 68.694 67.555 1.139 RESID 35 (T): CB 68.694 68.694 68.603 0.091 RESID 35 (T): H 7.726 7.726 7.749 -0.023 RESID 36 (H): N 118.130 118.130 120.489 -2.359 RESID 36 (H): HA 4.401 4.401 4.228 0.173 RESID 36 (H): CA 58.786 58.786 59.220 -0.434 RESID 36 (H): CB 29.070 29.070 30.006 -0.936 RESID 36 (H): H 7.177 7.177 7.897 -0.720 RESID 37 (E): N 119.301 119.301 118.333 0.968 RESID 37 (E): HA 4.050 4.050 4.156 -0.106 RESID 37 (E): CA 59.557 59.557 58.936 0.621 RESID 37 (E): CB 30.056 30.056 28.941 1.115 RESID 37 (E): H 7.335 7.335 7.986 -0.651 RESID 38 (V): N 122.744 122.744 120.330 2.414 RESID 38 (V): HA 3.422 3.422 3.653 -0.231 RESID 38 (V): CA 67.049 67.049 66.514 0.535 RESID 38 (V): CB 31.373 31.373 31.318 0.055 RESID 38 (V): H 8.385 8.385 7.664 0.721 RESID 39 (D): N 120.471 120.471 120.404 0.067 RESID 39 (D): HA 4.147 4.147 4.562 -0.415 RESID 39 (D): CA 57.726 57.726 57.356 0.370 RESID 39 (D): CB 40.387 40.387 40.504 -0.117 RESID 39 (D): H 8.054 8.054 7.773 0.281 RESID 40 (D): N 118.541 118.541 120.065 -1.524 RESID 40 (D): HA 4.420 4.420 4.384 0.036 RESID 40 (D): CA 57.487 57.487 57.483 0.003 RESID 40 (D): CB 41.174 41.174 41.302 -0.128 RESID 40 (D): H 7.587 7.587 7.805 -0.218 RESID 41 (L): N 123.241 123.241 116.904 6.337 RESID 41 (L): HA 4.168 4.168 4.170 -0.002 RESID 41 (L): CA 57.707 57.707 58.170 -0.463 RESID 41 (L): CB 41.909 41.909 41.061 0.848 RESID 41 (L): H 8.032 8.032 8.274 -0.242 RESID 42 (E): N 117.508 117.508 120.044 -2.536 RESID 42 (E): HA 3.920 3.920 4.001 -0.081 RESID 42 (E): CA 59.082 59.082 59.268 -0.186 RESID 42 (E): CB 29.863 29.863 29.739 0.124 RESID 42 (E): H 8.010 8.010 8.453 -0.443 RESID 43 (K): N 117.032 117.032 115.167 1.865 RESID 43 (K): HA 4.243 4.243 4.341 -0.098 RESID 43 (K): CA 58.251 58.251 57.620 0.631 RESID 43 (K): CB 33.507 33.507 32.317 1.190 RESID 43 (K): H 7.596 7.596 7.737 -0.141 RESID 44 (T): N 110.288 110.288 112.511 -2.223 RESID 44 (T): HA 4.271 4.271 4.431 -0.160 RESID 44 (T): CA 62.820 62.820 63.478 -0.658 RESID 44 (T): CB 70.733 70.733 70.180 0.553 RESID 44 (T): H 8.227 8.227 7.309 0.918 RESID 45 (G): N 112.257 112.257 107.384 4.873 RESID 45 (G): CA 46.661 46.661 46.074 0.587 RESID 45 (G): H 8.727 8.727 8.260 0.467 RESID 46 (N): N 118.416 118.416 118.455 -0.039 RESID 46 (N): HA 4.469 4.469 4.229 0.240 RESID 46 (N): CA 54.297 54.297 53.959 0.338 RESID 46 (N): CB 39.110 39.110 36.585 2.525 RESID 46 (N): H 7.716 7.716 8.249 -0.533 RESID 47 (K): N 126.481 126.481 118.838 7.643 RESID 47 (K): HA 3.988 3.988 4.122 -0.134 RESID 47 (K): CA 59.191 59.191 58.495 0.697 RESID 47 (K): CB 32.513 32.513 32.514 -0.001 RESID 47 (K): H 8.770 8.770 8.633 0.137 RESID 48 (D): N 121.710 121.710 115.538 6.172 RESID 48 (D): HA 4.467 4.467 4.886 -0.419 RESID 48 (D): CA 57.635 57.635 54.268 3.367 RESID 48 (D): CB 40.444 40.444 41.572 -1.128 RESID 48 (D): H 8.229 8.229 8.182 0.047 RESID 49 (E): N 121.695 121.695 121.283 0.412 RESID 49 (E): HA 4.357 4.357 4.072 0.285 RESID 49 (E): H 8.048 8.048 8.500 -0.452 RESID 50 (K): N 120.099 120.099 119.830 0.269 RESID 50 (K): HA 3.651 3.651 3.910 -0.259 RESID 50 (K): CA 60.837 60.837 60.511 0.326 RESID 50 (K): CB 32.967 32.967 31.838 1.129 RESID 50 (K): H 7.975 7.975 8.541 -0.566 RESID 51 (A): N 118.238 118.238 119.629 -1.391 RESID 51 (A): HA 3.989 3.989 3.982 0.007 RESID 51 (A): CA 55.393 55.393 54.997 0.396 RESID 51 (A): CB 18.212 18.212 18.297 -0.085 RESID 51 (A): H 7.614 7.614 8.306 -0.692 RESID 52 (R): N 120.311 120.311 119.552 0.759 RESID 52 (R): HA 5.891 5.891 4.148 1.743 RESID 52 (R): CA 60.050 60.050 58.810 1.240 RESID 52 (R): CB 30.411 30.411 30.502 -0.091 RESID 52 (R): H 7.883 7.883 7.635 0.248 RESID 53 (L): N 119.541 119.541 119.119 0.422 RESID 53 (L): HA 3.946 3.946 4.136 -0.190 RESID 53 (L): CA 58.489 58.489 58.154 0.335 RESID 53 (L): CB 42.442 42.442 41.149 1.293 RESID 53 (L): H 8.553 8.553 8.540 0.013 RESID 54 (L): N 117.789 117.789 120.238 -2.449 RESID 54 (L): HA 4.065 4.065 3.869 0.196 RESID 54 (L): CA 58.642 58.642 58.161 0.481 RESID 54 (L): CB 41.319 41.319 41.336 -0.017 RESID 54 (L): H 8.341 8.341 8.313 0.028 RESID 55 (R): N 121.176 121.176 118.574 2.602 RESID 55 (R): HA 4.068 4.068 4.036 0.032 RESID 55 (R): CA 60.325 60.325 58.995 1.330 RESID 55 (R): CB 30.070 30.070 29.940 0.130 RESID 55 (R): H 7.864 7.864 7.748 0.116 RESID 56 (E): N 119.256 119.256 120.373 -1.117 RESID 56 (E): HA 4.060 4.060 4.125 -0.066 RESID 56 (E): CA 59.894 59.894 59.686 0.208 RESID 56 (E): CB 29.901 29.901 29.451 0.450 RESID 56 (E): H 8.390 8.390 7.651 0.739 RESID 57 (L): N 120.312 120.312 117.933 2.379 RESID 57 (L): HA 4.128 4.128 4.224 -0.096 RESID 57 (L): CA 58.621 58.621 58.409 0.212 RESID 57 (L): CB 42.229 42.229 41.328 0.901 RESID 57 (L): H 8.802 8.802 8.201 0.601 RESID 58 (T): N 117.791 117.791 117.354 0.437 RESID 58 (T): HA 4.341 4.341 3.844 0.497 RESID 58 (T): CA 67.542 67.542 68.234 -0.692 RESID 58 (T): CB 69.157 69.157 68.764 0.393 RESID 58 (T): H 8.182 8.182 7.850 0.332 RESID 59 (V): N 123.554 123.554 121.338 2.216 RESID 59 (V): HA 3.723 3.723 3.484 0.239 RESID 59 (V): CA 66.855 66.855 66.845 0.010 RESID 59 (V): H 7.978 7.978 8.282 -0.304 RESID 60 (S): N 116.859 116.859 114.196 2.663 RESID 60 (S): HA 4.155 4.155 1.802 2.353 RESID 60 (S): CA 63.412 63.412 61.316 2.096 RESID 60 (S): H 7.715 7.715 7.608 0.107 RESID 61 (E): N 124.072 124.072 120.727 3.345 RESID 61 (E): HA 3.626 3.626 3.728 -0.102 RESID 61 (E): CA 60.502 60.502 59.181 1.321 RESID 61 (E): CB 29.794 29.794 29.537 0.257 RESID 61 (E): H 8.517 8.517 8.204 0.313 RESID 62 (A): N 120.467 120.467 122.124 -1.657 RESID 62 (A): HA 4.149 4.149 4.047 0.102 RESID 62 (A): CA 55.226 55.226 55.046 0.180 RESID 62 (A): CB 17.845 17.845 18.303 -0.458 RESID 62 (A): H 7.853 7.853 7.582 0.271 RESID 63 (F): N 119.936 119.936 117.271 2.665 RESID 63 (F): HA 4.265 4.265 4.231 0.034 RESID 63 (F): CA 61.536 61.536 58.802 2.734 RESID 63 (F): CB 39.192 39.192 37.488 1.704 RESID 63 (F): H 7.946 7.946 7.053 0.893 RESID 64 (I): N 122.630 122.630 120.439 2.191 RESID 64 (I): HA 3.620 3.620 3.588 0.032 RESID 64 (I): CA 66.358 66.358 64.516 1.842 RESID 64 (I): CB 38.381 38.381 36.865 1.516 RESID 64 (I): H 8.595 8.595 8.034 0.561 RESID 65 (E): N 120.257 120.257 118.986 1.271 RESID 65 (E): HA 4.589 4.589 4.011 0.578 RESID 65 (E): CA 59.356 59.356 59.950 -0.594 RESID 65 (E): CB 29.601 29.601 29.506 0.094 RESID 65 (E): H 9.078 9.078 8.023 1.055 RESID 66 (G): N 108.368 108.368 107.669 0.699 RESID 66 (G): CA 47.153 47.153 46.722 0.431 RESID 66 (G): H 8.379 8.379 8.427 -0.048 RESID 67 (S): N 119.358 119.358 117.327 2.031 RESID 67 (S): HA 3.988 3.988 4.090 -0.102 RESID 67 (S): CA 62.501 62.501 61.297 1.204 RESID 67 (S): CB 63.441 63.441 63.164 0.277 RESID 67 (S): H 7.694 7.694 8.294 -0.600 RESID 68 (R): N 121.212 121.212 120.757 0.455 RESID 68 (R): HA 3.908 3.908 4.143 -0.235 RESID 68 (R): CA 61.041 61.041 59.616 1.425 RESID 68 (R): CB 30.757 30.757 30.257 0.500 RESID 68 (R): H 8.684 8.684 8.081 0.603 RESID 69 (G): N 124.556 124.556 106.448 18.108 RESID 69 (G): CA 47.263 47.263 46.770 0.493 RESID 69 (G): H 8.068 8.068 8.086 -0.018 RESID 70 (Y): N 123.123 123.123 122.645 0.478 RESID 70 (Y): HA 4.069 4.069 4.142 -0.073 RESID 70 (Y): CA 60.820 60.820 61.587 -0.767 RESID 70 (Y): CB 37.747 37.747 38.493 -0.746 RESID 70 (Y): H 7.337 7.337 7.714 -0.377 RESID 71 (F): N 117.809 117.809 118.195 -0.386 RESID 71 (F): HA 3.667 3.667 3.925 -0.258 RESID 71 (F): CA 60.489 60.489 60.619 -0.130 RESID 71 (F): CB 38.749 38.749 37.806 0.943 RESID 71 (F): H 7.965 7.965 7.286 0.679 RESID 72 (Q): N 115.519 115.519 117.955 -2.436 RESID 72 (Q): HA 3.858 3.858 4.067 -0.209 RESID 72 (Q): CA 59.608 59.608 59.167 0.441 RESID 72 (Q): CB 28.996 28.996 28.479 0.517 RESID 72 (Q): H 8.522 8.522 7.978 0.544 RESID 73 (R): N 118.947 118.947 118.713 0.234 RESID 73 (R): HA 3.872 3.872 4.079 -0.207 RESID 73 (R): CA 59.921 59.921 58.356 1.565 RESID 73 (R): CB 30.086 30.086 29.787 0.299 RESID 73 (R): H 7.677 7.677 7.563 0.114 RESID 74 (E): N 121.204 121.204 120.902 0.302 RESID 74 (E): HA 3.682 3.682 3.927 -0.245 RESID 74 (E): CA 58.934 58.934 59.226 -0.292 RESID 74 (E): CB 29.693 29.693 28.926 0.767 RESID 74 (E): H 7.897 7.897 8.227 -0.330 RESID 75 (L): N 115.348 115.348 119.315 -3.967 RESID 75 (L): HA 4.060 4.060 4.163 -0.103 RESID 75 (L): CA 56.894 56.894 57.891 -0.996 RESID 75 (L): CB 42.330 42.330 42.142 0.188 RESID 75 (L): H 7.746 7.746 7.799 -0.053 RESID 76 (K): N 117.429 117.429 117.129 0.300 RESID 76 (K): HA 4.200 4.200 4.254 -0.054 RESID 76 (K): CA 56.608 56.608 56.223 0.385 RESID 76 (K): CB 32.883 32.883 32.695 0.188 RESID 76 (K): H 7.233 7.233 7.850 -0.617 RESID 77 (R): N 120.555 120.555 118.562 1.993 RESID 77 (R): HA 4.126 4.126 4.102 0.024 RESID 77 (R): CA 57.699 57.699 58.384 -0.685 RESID 77 (R): CB 31.798 31.798 30.524 1.274 RESID 77 (R): H 7.701 7.701 7.842 -0.141 RESID 78 (T): N 111.768 111.768 107.268 4.500 RESID 78 (T): HA 4.414 4.414 4.069 0.345 RESID 78 (T): CA 62.557 62.557 64.146 -1.589 RESID 78 (T): CB 69.221 69.221 68.214 1.007 RESID 78 (T): H 8.638 8.638 8.160 0.478 RESID 79 (D): N 120.616 120.616 119.092 1.524 RESID 79 (D): HA 4.632 4.632 4.878 -0.246 RESID 79 (D): CA 52.962 52.962 54.568 -1.606 RESID 79 (D): CB 40.246 40.246 41.307 -1.061 RESID 79 (D): H 8.465 8.465 8.312 0.153 RESID 80 (L): N 120.063 120.063 116.861 3.202 RESID 80 (L): HA 4.245 4.245 5.209 -0.964 RESID 80 (L): CA 55.212 55.212 53.846 1.366 RESID 80 (L): CB 43.795 43.795 45.908 -2.113 RESID 80 (L): H 7.157 7.157 7.485 -0.328 RESID 81 (D): N 125.396 125.396 122.974 2.422 RESID 81 (D): HA 4.569 4.569 5.031 -0.462 RESID 81 (D): CA 53.977 53.977 52.896 1.081 RESID 81 (D): CB 42.800 42.800 44.621 -1.821 RESID 81 (D): H 8.926 8.926 8.167 0.759 RESID 82 (L): N 122.508 122.508 119.557 2.951 RESID 82 (L): HA 3.838 3.838 4.241 -0.403 RESID 82 (L): CA 58.821 58.821 58.135 0.687 RESID 82 (L): CB 42.195 42.195 41.615 0.580 RESID 82 (L): H 8.281 8.281 8.237 0.044 RESID 83 (L): N 119.413 119.413 120.922 -1.509 RESID 83 (L): HA 4.072 4.072 4.010 0.062 RESID 83 (L): CA 58.028 58.028 58.472 -0.444 RESID 83 (L): CB 41.351 41.351 40.450 0.901 RESID 83 (L): H 8.149 8.149 8.181 -0.032 RESID 84 (E): N 119.941 119.941 118.285 1.656 RESID 84 (E): HA 3.846 3.846 3.751 0.095 RESID 84 (E): CA 58.523 58.523 59.733 -1.210 RESID 84 (E): CB 30.212 30.212 29.269 0.943 RESID 84 (E): H 7.725 7.725 8.563 -0.838 RESID 85 (K): N 119.400 119.400 120.146 -0.746 RESID 85 (K): HA 3.801 3.801 3.768 0.033 RESID 85 (K): CA 60.820 60.820 59.609 1.211 RESID 85 (K): CB 32.915 32.915 32.282 0.633 RESID 85 (K): H 8.117 8.117 7.954 0.163 RESID 86 (F): N 117.969 117.969 119.739 -1.770 RESID 86 (F): HA 4.289 4.289 4.147 0.142 RESID 86 (F): CA 60.869 60.869 61.519 -0.650 RESID 86 (F): CB 38.755 38.755 39.012 -0.257 RESID 86 (F): H 7.975 7.975 8.022 -0.047 RESID 87 (N): N 118.904 118.904 118.432 0.472 RESID 87 (N): HA 4.361 4.361 4.440 -0.079 RESID 87 (N): CA 56.268 56.268 56.285 -0.017 RESID 87 (N): CB 38.098 38.098 37.835 0.263 RESID 87 (N): H 8.259 8.259 7.400 0.859 RESID 88 (F): N 121.068 121.068 118.730 2.338 RESID 88 (F): HA 4.266 4.266 3.317 0.949 RESID 88 (F): CA 59.787 59.787 58.350 1.437 RESID 88 (F): CB 38.030 38.030 37.150 0.880 RESID 88 (F): H 8.618 8.618 7.471 1.147 RESID 89 (E): N 120.500 120.500 119.287 1.213 RESID 89 (E): HA 3.853 3.853 3.784 0.069 RESID 89 (E): CA 60.497 60.497 58.905 1.592 RESID 89 (E): CB 29.511 29.511 29.115 0.396 RESID 89 (E): H 8.709 8.709 8.674 0.035 RESID 90 (A): N 123.117 123.117 122.111 1.006 RESID 90 (A): HA 4.038 4.038 4.074 -0.036 RESID 90 (A): CA 55.001 55.001 54.807 0.194 RESID 90 (A): CB 17.948 17.948 18.137 -0.189 RESID 90 (A): H 8.158 8.158 7.908 0.250 RESID 91 (A): N 122.919 122.919 121.196 1.723 RESID 91 (A): HA 3.951 3.951 4.172 -0.221 RESID 91 (A): CA 55.279 55.279 54.586 0.693 RESID 91 (A): CB 17.666 17.666 18.349 -0.683 RESID 91 (A): H 7.841 7.841 8.087 -0.246 RESID 92 (L): N 119.956 119.956 119.622 0.334 RESID 92 (L): HA 4.047 4.047 4.118 -0.071 RESID 92 (L): CA 58.459 58.459 58.118 0.341 RESID 92 (L): CB 42.159 42.159 41.825 0.334 RESID 92 (L): H 8.091 8.091 8.328 -0.237 RESID 93 (A): N 120.763 120.763 120.875 -0.112 RESID 93 (A): HA 4.130 4.130 4.101 0.029 RESID 93 (A): CA 55.404 55.404 55.355 0.049 RESID 93 (A): CB 17.870 17.870 18.150 -0.280 RESID 93 (A): H 7.774 7.774 7.916 -0.142 RESID 94 (T): N 117.510 117.510 115.506 2.004 RESID 94 (T): HA 4.234 4.234 4.097 0.137 RESID 94 (T): CA 67.364 67.364 66.927 0.437 RESID 94 (T): CB 68.779 68.779 68.758 0.021 RESID 94 (T): H 8.188 8.188 7.803 0.385 RESID 95 (G): N 110.009 110.009 109.476 0.533 RESID 95 (G): CA 48.150 48.150 46.691 1.459 RESID 95 (G): H 8.547 8.547 8.869 -0.322 RESID 96 (D): N 121.634 121.634 122.847 -1.213 RESID 96 (D): HA 4.268 4.268 4.449 -0.181 RESID 96 (D): CA 57.936 57.936 57.299 0.637 RESID 96 (D): CB 40.640 40.640 41.025 -0.385 RESID 96 (D): H 8.548 8.548 8.025 0.523 RESID 97 (L): N 122.599 122.599 119.185 3.414 RESID 97 (L): HA 4.008 4.008 4.143 -0.135 RESID 97 (L): CA 58.442 58.442 58.708 -0.266 RESID 97 (L): CB 41.929 41.929 41.608 0.321 RESID 97 (L): H 7.618 7.618 7.593 0.025 RESID 98 (L): N 119.913 119.913 117.623 2.290 RESID 98 (L): HA 4.031 4.031 4.301 -0.270 RESID 98 (L): CA 57.808 57.808 57.658 0.149 RESID 98 (L): CB 42.361 42.361 41.274 1.087 RESID 98 (L): H 8.224 8.224 7.737 0.487 RESID 99 (L): N 118.616 118.616 120.959 -2.343 RESID 99 (L): HA 3.975 3.975 3.848 0.127 RESID 99 (L): CA 58.069 58.069 58.020 0.049 RESID 99 (L): CB 42.165 42.165 41.669 0.496 RESID 99 (L): H 8.359 8.359 8.540 -0.181 RESID 100 (K): N 118.988 118.988 118.841 0.147 RESID 100 (K): HA 3.884 3.884 3.958 -0.074 RESID 100 (K): CA 60.267 60.267 59.931 0.336 RESID 100 (K): CB 32.171 32.171 32.095 0.076 RESID 100 (K): H 7.566 7.566 7.833 -0.267 RESID 101 (D): N 121.591 121.591 120.858 0.733 RESID 101 (D): HA 4.397 4.397 4.488 -0.091 RESID 101 (D): CA 57.696 57.696 57.099 0.597 RESID 101 (D): CB 40.405 40.405 40.843 -0.438 RESID 101 (D): H 7.743 7.743 7.895 -0.152 RESID 102 (L): N 123.215 123.215 120.584 2.631 RESID 102 (L): HA 3.850 3.850 3.865 -0.015 RESID 102 (L): CA 59.841 59.841 58.418 1.423 RESID 102 (L): CB 42.572 42.572 41.917 0.654 RESID 102 (L): H 8.760 8.760 8.393 0.367 RESID 103 (K): N 119.648 119.648 119.122 0.526 RESID 103 (K): HA 4.068 4.068 3.972 0.096 RESID 103 (K): CA 58.792 58.792 59.173 -0.381 RESID 103 (K): CB 31.132 31.132 32.219 -1.087 RESID 103 (K): H 8.883 8.883 7.780 1.103 RESID 104 (A): N 122.844 122.844 121.521 1.323 RESID 104 (A): HA 4.160 4.160 4.138 0.022 RESID 104 (A): CA 55.300 55.300 54.827 0.473 RESID 104 (A): CB 18.020 18.020 18.146 -0.126 RESID 104 (A): H 7.721 7.721 7.683 0.038 RESID 105 (L): N 120.380 120.380 118.729 1.651 RESID 105 (L): HA 3.992 3.992 4.038 -0.046 RESID 105 (L): CA 58.186 58.186 58.066 0.120 RESID 105 (L): CB 42.804 42.804 41.258 1.546 RESID 105 (L): H 7.762 7.762 8.136 -0.374 RESID 106 (Q): N 118.781 118.781 119.443 -0.662 RESID 106 (Q): HA 3.585 3.585 3.894 -0.309 RESID 106 (Q): CA 59.977 59.977 59.546 0.431 RESID 106 (Q): CB 29.627 29.627 28.497 1.130 RESID 106 (Q): H 8.658 8.658 7.997 0.661 RESID 107 (K): N 118.977 118.977 118.686 0.291 RESID 107 (K): HA 3.948 3.948 4.103 -0.155 RESID 107 (K): CA 59.495 59.495 58.501 0.994 RESID 107 (K): CB 32.423 32.423 31.663 0.760 RESID 107 (K): H 7.786 7.786 7.704 0.082 RESID 108 (R): N 117.470 117.470 119.889 -2.419 RESID 108 (R): HA 4.003 4.003 4.105 -0.102 RESID 108 (R): CA 59.582 59.582 59.364 0.218 RESID 108 (R): CB 31.628 31.628 30.289 1.339 RESID 108 (R): H 7.469 7.469 7.685 -0.216 RESID 109 (V): N 117.865 117.865 119.060 -1.195 RESID 109 (V): HA 3.482 3.482 3.761 -0.279 RESID 109 (V): CA 66.611 66.611 66.010 0.602 RESID 109 (V): CB 32.211 32.211 31.464 0.747 RESID 109 (V): H 8.084 8.084 8.424 -0.340 RESID 110 (Q): N 119.617 119.617 118.744 0.873 RESID 110 (Q): HA 3.876 3.876 4.046 -0.170 RESID 110 (Q): CA 59.234 59.234 58.495 0.739 RESID 110 (Q): CB 29.024 29.024 28.232 0.792 RESID 110 (Q): H 8.512 8.512 8.524 -0.012 RESID 111 (D): N 117.490 117.490 120.378 -2.888 RESID 111 (D): HA 4.491 4.491 4.568 -0.077 RESID 111 (D): CA 55.281 55.281 55.847 -0.566 RESID 111 (D): CB 40.835 40.835 40.468 0.367 RESID 111 (D): H 8.194 8.194 8.342 -0.148 RESID 112 (S): N 116.625 116.625 114.157 2.468 RESID 112 (S): HA 4.288 4.288 4.224 0.064 RESID 112 (S): CA 59.770 59.770 60.721 -0.951 RESID 112 (S): CB 63.990 63.990 63.593 0.397 RESID 112 (S): H 7.479 7.479 7.716 -0.237 N HA C CA CB H RESID 20 (A): 1.246 0.070 ----- -0.070 0.981 -0.129 RESID 21 (T): -1.738 0.202 ----- -0.398 1.560 -0.431 RESID 22 (Q): 3.194 -0.144 ----- -0.250 0.004 0.119 RESID 23 (R): -1.493 -0.012 ----- 0.054 -0.104 0.421 RESID 24 (F): 1.114 ----- ----- ----- ----- 0.591 RESID 25 (H): ----- -0.109 ----- 1.239 -0.607 ----- RESID 26 (E): -1.097 0.062 ----- -0.454 0.030 -0.394 RESID 27 (I): 5.161 0.185 ----- -0.129 0.548 0.031 RESID 28 (E): 0.934 -0.193 ----- 0.862 0.783 0.572 RESID 29 (K): -1.499 -0.132 ----- 0.251 0.274 -0.332 RESID 30 (F): 1.834 0.136 ----- -0.322 0.489 0.106 RESID 31 (L): 0.971 -0.171 ----- -0.290 0.127 0.583 RESID 32 (L): 3.204 -0.185 ----- 0.112 0.706 0.040 RESID 33 (H): -0.451 0.012 ----- 1.313 0.275 -0.649 RESID 34 (I): -0.850 0.260 ----- -1.096 -0.724 -0.096 RESID 35 (T): 1.274 0.235 ----- 1.139 0.091 -0.023 RESID 36 (H): -2.359 0.173 ----- -0.434 -0.936 -0.720 RESID 37 (E): 0.968 -0.106 ----- 0.621 1.115 -0.651 RESID 38 (V): 2.414 -0.231 ----- 0.535 0.055 0.721 RESID 39 (D): 0.067 -0.415 ----- 0.370 -0.117 0.281 RESID 40 (D): -1.524 0.036 ----- 0.003 -0.128 -0.218 RESID 41 (L): 6.337 -0.002 ----- -0.463 0.848 -0.242 RESID 42 (E): -2.536 -0.081 ----- -0.186 0.124 -0.443 RESID 43 (K): 1.865 -0.098 ----- 0.631 1.190 -0.141 RESID 44 (T): -2.223 -0.160 ----- -0.658 0.553 0.918 RESID 45 (G): 4.873 ----- ----- 0.587 ----- 0.467 RESID 46 (N): -0.039 0.240 ----- 0.338 2.525 -0.533 RESID 47 (K): 7.643 -0.134 ----- 0.697 -0.001 0.137 RESID 48 (D): 6.172 -0.419 ----- 3.367 -1.128 0.047 RESID 49 (E): 0.412 0.285 ----- ----- ----- -0.452 RESID 50 (K): 0.269 -0.259 ----- 0.326 1.129 -0.566 RESID 51 (A): -1.391 0.007 ----- 0.396 -0.085 -0.692 RESID 52 (R): 0.759 1.743 ----- 1.240 -0.091 0.248 RESID 53 (L): 0.422 -0.190 ----- 0.335 1.293 0.013 RESID 54 (L): -2.449 0.196 ----- 0.481 -0.017 0.028 RESID 55 (R): 2.602 0.032 ----- 1.330 0.130 0.116 RESID 56 (E): -1.117 -0.066 ----- 0.208 0.450 0.739 RESID 57 (L): 2.379 -0.096 ----- 0.212 0.901 0.601 RESID 58 (T): 0.437 0.497 ----- -0.692 0.393 0.332 RESID 59 (V): 2.216 0.239 ----- 0.010 ----- -0.304 RESID 60 (S): 2.663 2.353 ----- 2.096 ----- 0.107 RESID 61 (E): 3.345 -0.102 ----- 1.321 0.257 0.313 RESID 62 (A): -1.657 0.102 ----- 0.180 -0.458 0.271 RESID 63 (F): 2.665 0.034 ----- 2.734 1.704 0.893 RESID 64 (I): 2.191 0.032 ----- 1.842 1.516 0.561 RESID 65 (E): 1.271 0.578 ----- -0.594 0.094 1.055 RESID 66 (G): 0.699 ----- ----- 0.431 ----- -0.048 RESID 67 (S): 2.031 -0.102 ----- 1.204 0.277 -0.600 RESID 68 (R): 0.455 -0.235 ----- 1.425 0.500 0.603 RESID 69 (G): 18.108 ----- ----- 0.493 ----- -0.018 RESID 70 (Y): 0.478 -0.073 ----- -0.767 -0.746 -0.377 RESID 71 (F): -0.386 -0.258 ----- -0.130 0.943 0.679 RESID 72 (Q): -2.436 -0.209 ----- 0.441 0.517 0.544 RESID 73 (R): 0.234 -0.207 ----- 1.565 0.299 0.114 RESID 74 (E): 0.302 -0.245 ----- -0.292 0.767 -0.330 RESID 75 (L): -3.967 -0.103 ----- -0.996 0.188 -0.053 RESID 76 (K): 0.300 -0.054 ----- 0.385 0.188 -0.617 RESID 77 (R): 1.993 0.024 ----- -0.685 1.274 -0.141 RESID 78 (T): 4.500 0.345 ----- -1.589 1.007 0.478 RESID 79 (D): 1.524 -0.246 ----- -1.606 -1.061 0.153 RESID 80 (L): 3.202 -0.964 ----- 1.366 -2.113 -0.328 RESID 81 (D): 2.422 -0.462 ----- 1.081 -1.821 0.759 RESID 82 (L): 2.951 -0.403 ----- 0.687 0.580 0.044 RESID 83 (L): -1.509 0.062 ----- -0.444 0.901 -0.032 RESID 84 (E): 1.656 0.095 ----- -1.210 0.943 -0.838 RESID 85 (K): -0.746 0.033 ----- 1.211 0.633 0.163 RESID 86 (F): -1.770 0.142 ----- -0.650 -0.257 -0.047 RESID 87 (N): 0.472 -0.079 ----- -0.017 0.263 0.859 RESID 88 (F): 2.338 0.949 ----- 1.437 0.880 1.147 RESID 89 (E): 1.213 0.069 ----- 1.592 0.396 0.035 RESID 90 (A): 1.006 -0.036 ----- 0.194 -0.189 0.250 RESID 91 (A): 1.723 -0.221 ----- 0.693 -0.683 -0.246 RESID 92 (L): 0.334 -0.071 ----- 0.341 0.334 -0.237 RESID 93 (A): -0.112 0.029 ----- 0.049 -0.280 -0.142 RESID 94 (T): 2.004 0.137 ----- 0.437 0.021 0.385 RESID 95 (G): 0.533 ----- ----- 1.459 ----- -0.322 RESID 96 (D): -1.213 -0.181 ----- 0.637 -0.385 0.523 RESID 97 (L): 3.414 -0.135 ----- -0.266 0.321 0.025 RESID 98 (L): 2.290 -0.270 ----- 0.149 1.087 0.487 RESID 99 (L): -2.343 0.127 ----- 0.049 0.496 -0.181 RESID 100 (K): 0.147 -0.074 ----- 0.336 0.076 -0.267 RESID 101 (D): 0.733 -0.091 ----- 0.597 -0.438 -0.152 RESID 102 (L): 2.631 -0.015 ----- 1.423 0.654 0.367 RESID 103 (K): 0.526 0.096 ----- -0.381 -1.087 1.103 RESID 104 (A): 1.323 0.022 ----- 0.473 -0.126 0.038 RESID 105 (L): 1.651 -0.046 ----- 0.120 1.546 -0.374 RESID 106 (Q): -0.662 -0.309 ----- 0.431 1.130 0.661 RESID 107 (K): 0.291 -0.155 ----- 0.994 0.760 0.082 RESID 108 (R): -2.419 -0.102 ----- 0.218 1.339 -0.216 RESID 109 (V): -1.195 -0.279 ----- 0.602 0.747 -0.340 RESID 110 (Q): 0.873 -0.170 ----- 0.739 0.792 -0.012 RESID 111 (D): -2.888 -0.077 ----- -0.566 0.367 -0.148 RESID 112 (S): 2.468 0.064 ----- -0.951 0.397 -0.237 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 92 Average Difference: -1.018 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 97 Average Difference: -0.004 +/- 0.379 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: 0.940 ppm Count: 92 Average Difference: -0.325 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 86 Average Difference: -0.321 +/- 0.758 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 92 Average Difference: -0.071 +/- 0.452 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.093 0.129 RESID 19 (T): CA 63.013 63.013 65.937 -2.924 RESID 19 (T): CB 69.504 69.504 68.627 0.877 RESID 20 (A): N 125.065 125.065 123.732 1.333 RESID 20 (A): HA 4.150 4.150 3.822 0.328 RESID 20 (A): CA 54.956 54.956 54.839 0.117 RESID 20 (A): CB 18.997 18.997 18.247 0.750 RESID 20 (A): H 8.404 8.404 8.331 0.073 RESID 21 (T): N 109.840 109.840 111.340 -1.500 RESID 21 (T): HA 4.235 4.235 3.841 0.394 RESID 21 (T): CA 64.668 64.668 64.687 -0.019 RESID 21 (T): CB 68.923 68.923 67.840 1.083 RESID 21 (T): H 7.910 7.910 7.941 -0.031 RESID 22 (Q): N 122.037 122.037 119.924 2.113 RESID 22 (Q): HA 4.051 4.051 4.151 -0.100 RESID 22 (Q): CA 58.164 58.164 58.456 -0.292 RESID 22 (Q): CB 28.557 28.557 28.800 -0.243 RESID 22 (Q): H 7.953 7.953 7.532 0.421 RESID 23 (R): N 118.944 118.944 118.925 0.019 RESID 23 (R): HA 4.106 4.106 4.057 0.049 RESID 23 (R): CA 58.092 58.092 58.609 -0.517 RESID 23 (R): CB 30.147 30.147 30.409 -0.262 RESID 23 (R): H 7.922 7.922 7.436 0.486 RESID 24 (F): N 116.543 116.543 114.780 1.763 RESID 24 (F): H 8.276 8.276 7.594 0.682 RESID 25 (H): HA 4.495 4.495 4.538 -0.043 RESID 25 (H): CA 60.020 60.020 58.279 1.741 RESID 25 (H): CB 30.052 30.052 31.134 -1.082 RESID 26 (E): N 118.298 118.298 119.896 -1.598 RESID 26 (E): HA 3.990 3.990 4.120 -0.130 RESID 26 (E): CA 59.378 59.378 59.910 -0.532 RESID 26 (E): CB 29.312 29.312 29.525 -0.213 RESID 26 (E): H 8.148 8.148 8.595 -0.447 RESID 27 (I): N 121.761 121.761 117.366 4.395 RESID 27 (I): HA 3.964 3.964 3.652 0.312 RESID 27 (I): CA 63.463 63.463 65.188 -1.725 RESID 27 (I): CB 37.250 37.250 37.825 -0.575 RESID 27 (I): H 8.165 8.165 8.285 -0.120 RESID 28 (E): N 122.042 122.042 120.867 1.175 RESID 28 (E): HA 3.837 3.837 3.971 -0.134 RESID 28 (E): CA 60.628 60.628 60.130 0.498 RESID 28 (E): CB 30.006 30.006 29.482 0.524 RESID 28 (E): H 8.541 8.541 8.147 0.394 RESID 29 (K): N 117.967 117.967 119.353 -1.386 RESID 29 (K): HA 3.942 3.942 4.047 -0.105 RESID 29 (K): CA 59.741 59.741 59.592 0.149 RESID 29 (K): CB 32.452 32.452 32.234 0.218 RESID 29 (K): H 7.517 7.517 7.831 -0.314 RESID 30 (F): N 122.144 122.144 120.114 2.030 RESID 30 (F): HA 4.429 4.429 4.283 0.146 RESID 30 (F): CA 60.787 60.787 61.838 -1.051 RESID 30 (F): CB 39.211 39.211 38.756 0.455 RESID 30 (F): H 8.066 8.066 8.100 -0.034 RESID 31 (L): N 119.404 119.404 119.967 -0.563 RESID 31 (L): HA 3.734 3.734 3.923 -0.189 RESID 31 (L): CA 57.764 57.764 59.108 -1.344 RESID 31 (L): CB 41.436 41.436 41.657 -0.221 RESID 31 (L): H 8.739 8.739 8.167 0.572 RESID 32 (L): N 121.073 121.073 118.150 2.923 RESID 32 (L): HA 3.960 3.960 3.908 0.052 RESID 32 (L): CA 58.332 58.332 57.877 0.455 RESID 32 (L): CB 41.962 41.962 40.813 1.149 RESID 32 (L): H 7.736 7.736 7.564 0.172 RESID 33 (H): N 118.629 118.629 119.430 -0.801 RESID 33 (H): HA 4.346 4.346 4.274 0.072 RESID 33 (H): CA 59.645 59.645 59.817 -0.172 RESID 33 (H): CB 30.301 30.301 30.439 -0.138 RESID 33 (H): H 7.681 7.681 8.161 -0.480 RESID 34 (I): N 118.602 118.602 120.024 -1.422 RESID 34 (I): HA 3.805 3.805 3.789 0.016 RESID 34 (I): CA 63.507 63.507 64.999 -1.492 RESID 34 (I): CB 37.445 37.445 38.287 -0.842 RESID 34 (I): H 8.502 8.502 8.825 -0.323 RESID 35 (T): N 117.776 117.776 116.108 1.668 RESID 35 (T): HA 4.116 4.116 3.909 0.207 RESID 35 (T): CA 68.694 68.694 67.413 1.281 RESID 35 (T): CB 68.694 68.694 68.516 0.178 RESID 35 (T): H 7.726 7.726 7.762 -0.036 RESID 36 (H): N 118.130 118.130 120.415 -2.285 RESID 36 (H): HA 4.401 4.401 4.199 0.202 RESID 36 (H): CA 58.786 58.786 58.378 0.408 RESID 36 (H): CB 29.070 29.070 29.701 -0.631 RESID 36 (H): H 7.177 7.177 7.878 -0.701 RESID 37 (E): N 119.301 119.301 118.871 0.430 RESID 37 (E): HA 4.050 4.050 3.993 0.057 RESID 37 (E): CA 59.557 59.557 59.184 0.373 RESID 37 (E): CB 30.056 30.056 29.503 0.553 RESID 37 (E): H 7.335 7.335 7.824 -0.489 RESID 38 (V): N 122.744 122.744 119.780 2.964 RESID 38 (V): HA 3.422 3.422 3.606 -0.184 RESID 38 (V): CA 67.049 67.049 66.799 0.250 RESID 38 (V): CB 31.373 31.373 31.567 -0.194 RESID 38 (V): H 8.385 8.385 7.648 0.737 RESID 39 (D): N 120.471 120.471 119.562 0.909 RESID 39 (D): HA 4.147 4.147 4.366 -0.219 RESID 39 (D): CA 57.726 57.726 57.808 -0.082 RESID 39 (D): CB 40.387 40.387 40.470 -0.083 RESID 39 (D): H 8.054 8.054 7.767 0.287 RESID 40 (D): N 118.541 118.541 120.212 -1.671 RESID 40 (D): HA 4.420 4.420 4.397 0.023 RESID 40 (D): CA 57.487 57.487 57.213 0.274 RESID 40 (D): CB 41.174 41.174 41.450 -0.276 RESID 40 (D): H 7.587 7.587 7.702 -0.115 RESID 41 (L): N 123.241 123.241 116.429 6.812 RESID 41 (L): HA 4.168 4.168 4.360 -0.192 RESID 41 (L): CA 57.707 57.707 57.803 -0.096 RESID 41 (L): CB 41.909 41.909 41.495 0.414 RESID 41 (L): H 8.032 8.032 8.186 -0.154 RESID 42 (E): N 117.508 117.508 117.887 -0.379 RESID 42 (E): HA 3.920 3.920 4.004 -0.084 RESID 42 (E): CA 59.082 59.082 58.903 0.179 RESID 42 (E): CB 29.863 29.863 28.965 0.898 RESID 42 (E): H 8.010 8.010 8.493 -0.483 RESID 43 (K): N 117.032 117.032 118.010 -0.978 RESID 43 (K): HA 4.243 4.243 4.156 0.087 RESID 43 (K): CA 58.251 58.251 58.224 0.027 RESID 43 (K): CB 33.507 33.507 32.342 1.165 RESID 43 (K): H 7.596 7.596 7.672 -0.076 RESID 44 (T): N 110.288 110.288 111.517 -1.229 RESID 44 (T): HA 4.271 4.271 4.404 -0.133 RESID 44 (T): CA 62.820 62.820 63.280 -0.460 RESID 44 (T): CB 70.733 70.733 71.256 -0.523 RESID 44 (T): H 8.227 8.227 7.534 0.693 RESID 45 (G): N 112.257 112.257 108.214 4.043 RESID 45 (G): CA 46.661 46.661 45.986 0.675 RESID 45 (G): H 8.727 8.727 8.362 0.365 RESID 46 (N): N 118.416 118.416 118.067 0.349 RESID 46 (N): HA 4.469 4.469 4.371 0.098 RESID 46 (N): CA 54.297 54.297 53.850 0.447 RESID 46 (N): CB 39.110 39.110 36.441 2.669 RESID 46 (N): H 7.716 7.716 8.199 -0.483 RESID 47 (K): N 126.481 126.481 118.901 7.580 RESID 47 (K): HA 3.988 3.988 4.062 -0.074 RESID 47 (K): CA 59.191 59.191 58.863 0.328 RESID 47 (K): CB 32.513 32.513 32.505 0.008 RESID 47 (K): H 8.770 8.770 8.094 0.676 RESID 48 (D): N 121.710 121.710 114.841 6.869 RESID 48 (D): HA 4.467 4.467 4.859 -0.392 RESID 48 (D): CA 57.635 57.635 54.411 3.224 RESID 48 (D): CB 40.444 40.444 41.638 -1.194 RESID 48 (D): H 8.229 8.229 8.048 0.181 RESID 49 (E): N 121.695 121.695 121.290 0.405 RESID 49 (E): HA 4.357 4.357 4.083 0.274 RESID 49 (E): H 8.048 8.048 8.725 -0.677 RESID 50 (K): N 120.099 120.099 119.726 0.373 RESID 50 (K): HA 3.651 3.651 3.916 -0.265 RESID 50 (K): CA 60.837 60.837 60.734 0.103 RESID 50 (K): CB 32.967 32.967 32.087 0.880 RESID 50 (K): H 7.975 7.975 8.372 -0.397 RESID 51 (A): N 118.238 118.238 119.523 -1.285 RESID 51 (A): HA 3.989 3.989 3.994 -0.005 RESID 51 (A): CA 55.393 55.393 55.147 0.246 RESID 51 (A): CB 18.212 18.212 18.277 -0.065 RESID 51 (A): H 7.614 7.614 8.365 -0.751 RESID 52 (R): N 120.311 120.311 119.817 0.494 RESID 52 (R): HA 5.891 5.891 4.182 1.709 RESID 52 (R): CA 60.050 60.050 58.629 1.421 RESID 52 (R): CB 30.411 30.411 30.360 0.051 RESID 52 (R): H 7.883 7.883 7.742 0.141 RESID 53 (L): N 119.541 119.541 119.150 0.391 RESID 53 (L): HA 3.946 3.946 4.210 -0.264 RESID 53 (L): CA 58.489 58.489 58.187 0.302 RESID 53 (L): CB 42.442 42.442 41.271 1.171 RESID 53 (L): H 8.553 8.553 8.507 0.046 RESID 54 (L): N 117.789 117.789 120.344 -2.555 RESID 54 (L): HA 4.065 4.065 3.886 0.179 RESID 54 (L): CA 58.642 58.642 58.075 0.567 RESID 54 (L): CB 41.319 41.319 41.458 -0.139 RESID 54 (L): H 8.341 8.341 8.455 -0.114 RESID 55 (R): N 121.176 121.176 118.788 2.388 RESID 55 (R): HA 4.068 4.068 4.033 0.035 RESID 55 (R): CA 60.325 60.325 59.059 1.266 RESID 55 (R): CB 30.070 30.070 29.987 0.083 RESID 55 (R): H 7.864 7.864 7.825 0.039 RESID 56 (E): N 119.256 119.256 120.723 -1.467 RESID 56 (E): HA 4.060 4.060 4.128 -0.068 RESID 56 (E): CA 59.894 59.894 59.655 0.239 RESID 56 (E): CB 29.901 29.901 29.562 0.339 RESID 56 (E): H 8.390 8.390 7.703 0.687 RESID 57 (L): N 120.312 120.312 117.057 3.255 RESID 57 (L): HA 4.128 4.128 4.256 -0.128 RESID 57 (L): CA 58.621 58.621 58.278 0.343 RESID 57 (L): CB 42.229 42.229 41.321 0.908 RESID 57 (L): H 8.802 8.802 8.055 0.747 RESID 58 (T): N 117.791 117.791 117.534 0.257 RESID 58 (T): HA 4.341 4.341 4.220 0.121 RESID 58 (T): CA 67.542 67.542 65.972 1.570 RESID 58 (T): CB 69.157 69.157 68.256 0.901 RESID 58 (T): H 8.182 8.182 7.945 0.237 RESID 59 (V): N 123.554 123.554 121.088 2.466 RESID 59 (V): HA 3.723 3.723 3.520 0.203 RESID 59 (V): CA 66.855 66.855 66.914 -0.059 RESID 59 (V): H 7.978 7.978 8.364 -0.386 RESID 60 (S): N 116.859 116.859 114.800 2.059 RESID 60 (S): HA 4.155 4.155 2.074 2.081 RESID 60 (S): CA 63.412 63.412 61.442 1.970 RESID 60 (S): H 7.715 7.715 7.555 0.160 RESID 61 (E): N 124.072 124.072 120.610 3.462 RESID 61 (E): HA 3.626 3.626 3.740 -0.114 RESID 61 (E): CA 60.502 60.502 59.118 1.384 RESID 61 (E): CB 29.794 29.794 29.379 0.415 RESID 61 (E): H 8.517 8.517 8.255 0.262 RESID 62 (A): N 120.467 120.467 122.280 -1.813 RESID 62 (A): HA 4.149 4.149 4.051 0.098 RESID 62 (A): CA 55.226 55.226 54.922 0.304 RESID 62 (A): CB 17.845 17.845 18.445 -0.600 RESID 62 (A): H 7.853 7.853 7.553 0.300 RESID 63 (F): N 119.936 119.936 116.778 3.158 RESID 63 (F): HA 4.265 4.265 4.290 -0.025 RESID 63 (F): CA 61.536 61.536 58.554 2.982 RESID 63 (F): CB 39.192 39.192 37.670 1.522 RESID 63 (F): H 7.946 7.946 7.015 0.931 RESID 64 (I): N 122.630 122.630 120.388 2.242 RESID 64 (I): HA 3.620 3.620 3.634 -0.014 RESID 64 (I): CA 66.358 66.358 64.094 2.264 RESID 64 (I): CB 38.381 38.381 36.962 1.419 RESID 64 (I): H 8.595 8.595 8.111 0.484 RESID 65 (E): N 120.257 120.257 119.718 0.539 RESID 65 (E): HA 4.589 4.589 3.984 0.605 RESID 65 (E): CA 59.356 59.356 59.920 -0.564 RESID 65 (E): CB 29.601 29.601 29.533 0.068 RESID 65 (E): H 9.078 9.078 7.937 1.141 RESID 66 (G): N 108.368 108.368 106.697 1.671 RESID 66 (G): CA 47.153 47.153 46.864 0.289 RESID 66 (G): H 8.379 8.379 8.058 0.321 RESID 67 (S): N 119.358 119.358 117.046 2.312 RESID 67 (S): HA 3.988 3.988 4.054 -0.066 RESID 67 (S): CA 62.501 62.501 60.922 1.579 RESID 67 (S): CB 63.441 63.441 63.023 0.418 RESID 67 (S): H 7.694 7.694 7.861 -0.167 RESID 68 (R): N 121.212 121.212 120.787 0.425 RESID 68 (R): HA 3.908 3.908 4.154 -0.246 RESID 68 (R): CA 61.041 61.041 59.568 1.473 RESID 68 (R): CB 30.757 30.757 30.258 0.499 RESID 68 (R): H 8.684 8.684 7.824 0.860 RESID 69 (G): N 124.556 124.556 106.339 18.217 RESID 69 (G): CA 47.263 47.263 46.809 0.454 RESID 69 (G): H 8.068 8.068 8.124 -0.056 RESID 70 (Y): N 123.123 123.123 123.323 -0.200 RESID 70 (Y): HA 4.069 4.069 4.104 -0.035 RESID 70 (Y): CA 60.820 60.820 61.508 -0.688 RESID 70 (Y): CB 37.747 37.747 38.458 -0.711 RESID 70 (Y): H 7.337 7.337 7.586 -0.249 RESID 71 (F): N 117.809 117.809 118.210 -0.401 RESID 71 (F): HA 3.667 3.667 3.994 -0.327 RESID 71 (F): CA 60.489 60.489 60.761 -0.272 RESID 71 (F): CB 38.749 38.749 37.890 0.859 RESID 71 (F): H 7.965 7.965 7.492 0.473 RESID 72 (Q): N 115.519 115.519 117.844 -2.325 RESID 72 (Q): HA 3.858 3.858 4.035 -0.177 RESID 72 (Q): CA 59.608 59.608 58.730 0.878 RESID 72 (Q): CB 28.996 28.996 28.436 0.560 RESID 72 (Q): H 8.522 8.522 8.010 0.512 RESID 73 (R): N 118.947 118.947 118.461 0.486 RESID 73 (R): HA 3.872 3.872 4.113 -0.241 RESID 73 (R): CA 59.921 59.921 58.106 1.815 RESID 73 (R): CB 30.086 30.086 29.707 0.379 RESID 73 (R): H 7.677 7.677 7.581 0.096 RESID 74 (E): N 121.204 121.204 121.003 0.201 RESID 74 (E): HA 3.682 3.682 3.921 -0.239 RESID 74 (E): CA 58.934 58.934 59.173 -0.239 RESID 74 (E): CB 29.693 29.693 28.861 0.832 RESID 74 (E): H 7.897 7.897 8.225 -0.328 RESID 75 (L): N 115.348 115.348 119.264 -3.916 RESID 75 (L): HA 4.060 4.060 4.197 -0.137 RESID 75 (L): CA 56.894 56.894 57.574 -0.680 RESID 75 (L): CB 42.330 42.330 42.157 0.173 RESID 75 (L): H 7.746 7.746 7.781 -0.035 RESID 76 (K): N 117.429 117.429 115.685 1.744 RESID 76 (K): HA 4.200 4.200 4.374 -0.174 RESID 76 (K): CA 56.608 56.608 55.423 1.185 RESID 76 (K): CB 32.883 32.883 32.309 0.574 RESID 76 (K): H 7.233 7.233 7.959 -0.726 RESID 77 (R): N 120.555 120.555 120.626 -0.071 RESID 77 (R): HA 4.126 4.126 4.028 0.098 RESID 77 (R): CA 57.699 57.699 58.901 -1.202 RESID 77 (R): CB 31.798 31.798 30.336 1.462 RESID 77 (R): H 7.701 7.701 7.985 -0.284 RESID 78 (T): N 111.768 111.768 107.426 4.342 RESID 78 (T): HA 4.414 4.414 4.061 0.353 RESID 78 (T): CA 62.557 62.557 64.069 -1.512 RESID 78 (T): CB 69.221 69.221 68.123 1.098 RESID 78 (T): H 8.638 8.638 8.228 0.410 RESID 79 (D): N 120.616 120.616 119.779 0.837 RESID 79 (D): HA 4.632 4.632 4.834 -0.202 RESID 79 (D): CA 52.962 52.962 54.433 -1.471 RESID 79 (D): CB 40.246 40.246 41.501 -1.255 RESID 79 (D): H 8.465 8.465 8.519 -0.054 RESID 80 (L): N 120.063 120.063 117.642 2.421 RESID 80 (L): HA 4.245 4.245 4.773 -0.528 RESID 80 (L): CA 55.212 55.212 53.880 1.332 RESID 80 (L): CB 43.795 43.795 45.468 -1.673 RESID 80 (L): H 7.157 7.157 7.546 -0.389 RESID 81 (D): N 125.396 125.396 122.090 3.306 RESID 81 (D): HA 4.569 4.569 4.951 -0.382 RESID 81 (D): CA 53.977 53.977 52.685 1.292 RESID 81 (D): CB 42.800 42.800 43.439 -0.639 RESID 81 (D): H 8.926 8.926 8.368 0.558 RESID 82 (L): N 122.508 122.508 121.073 1.435 RESID 82 (L): HA 3.838 3.838 4.102 -0.264 RESID 82 (L): CA 58.821 58.821 57.741 1.080 RESID 82 (L): CB 42.195 42.195 41.921 0.274 RESID 82 (L): H 8.281 8.281 8.322 -0.041 RESID 83 (L): N 119.413 119.413 119.690 -0.277 RESID 83 (L): HA 4.072 4.072 4.049 0.023 RESID 83 (L): CA 58.028 58.028 58.555 -0.527 RESID 83 (L): CB 41.351 41.351 40.818 0.533 RESID 83 (L): H 8.149 8.149 7.848 0.301 RESID 84 (E): N 119.941 119.941 118.374 1.567 RESID 84 (E): HA 3.846 3.846 3.749 0.097 RESID 84 (E): CA 58.523 58.523 59.188 -0.665 RESID 84 (E): CB 30.212 30.212 29.000 1.212 RESID 84 (E): H 7.725 7.725 8.546 -0.821 RESID 85 (K): N 119.400 119.400 119.597 -0.197 RESID 85 (K): HA 3.801 3.801 3.841 -0.040 RESID 85 (K): CA 60.820 60.820 59.249 1.571 RESID 85 (K): CB 32.915 32.915 32.263 0.652 RESID 85 (K): H 8.117 8.117 8.124 -0.007 RESID 86 (F): N 117.969 117.969 120.180 -2.211 RESID 86 (F): HA 4.289 4.289 4.099 0.190 RESID 86 (F): CA 60.869 60.869 60.711 0.158 RESID 86 (F): CB 38.755 38.755 38.769 -0.014 RESID 86 (F): H 7.975 7.975 8.328 -0.353 RESID 87 (N): N 118.904 118.904 118.342 0.562 RESID 87 (N): HA 4.361 4.361 4.224 0.137 RESID 87 (N): CA 56.268 56.268 57.089 -0.821 RESID 87 (N): CB 38.098 38.098 38.310 -0.212 RESID 87 (N): H 8.259 8.259 7.343 0.916 RESID 88 (F): N 121.068 121.068 118.337 2.731 RESID 88 (F): HA 4.266 4.266 3.526 0.740 RESID 88 (F): CA 59.787 59.787 58.489 1.298 RESID 88 (F): CB 38.030 38.030 37.385 0.645 RESID 88 (F): H 8.618 8.618 7.391 1.227 RESID 89 (E): N 120.500 120.500 119.465 1.035 RESID 89 (E): HA 3.853 3.853 3.958 -0.105 RESID 89 (E): CA 60.497 60.497 59.470 1.027 RESID 89 (E): CB 29.511 29.511 29.150 0.361 RESID 89 (E): H 8.709 8.709 8.704 0.005 RESID 90 (A): N 123.117 123.117 121.932 1.185 RESID 90 (A): HA 4.038 4.038 3.885 0.153 RESID 90 (A): CA 55.001 55.001 54.677 0.324 RESID 90 (A): CB 17.948 17.948 17.779 0.170 RESID 90 (A): H 8.158 8.158 7.831 0.327 RESID 91 (A): N 122.919 122.919 121.168 1.751 RESID 91 (A): HA 3.951 3.951 4.024 -0.073 RESID 91 (A): CA 55.279 55.279 54.472 0.807 RESID 91 (A): CB 17.666 17.666 17.923 -0.257 RESID 91 (A): H 7.841 7.841 7.968 -0.127 RESID 92 (L): N 119.956 119.956 119.680 0.276 RESID 92 (L): HA 4.047 4.047 4.106 -0.059 RESID 92 (L): CA 58.459 58.459 58.131 0.328 RESID 92 (L): CB 42.159 42.159 41.833 0.327 RESID 92 (L): H 8.091 8.091 8.217 -0.126 RESID 93 (A): N 120.763 120.763 120.527 0.236 RESID 93 (A): HA 4.130 4.130 4.102 0.028 RESID 93 (A): CA 55.404 55.404 55.307 0.097 RESID 93 (A): CB 17.870 17.870 18.205 -0.335 RESID 93 (A): H 7.774 7.774 7.890 -0.116 RESID 94 (T): N 117.510 117.510 115.472 2.038 RESID 94 (T): HA 4.234 4.234 4.094 0.140 RESID 94 (T): CA 67.364 67.364 66.808 0.556 RESID 94 (T): CB 68.779 68.779 68.710 0.069 RESID 94 (T): H 8.188 8.188 7.723 0.465 RESID 95 (G): N 110.009 110.009 110.041 -0.032 RESID 95 (G): CA 48.150 48.150 46.848 1.302 RESID 95 (G): H 8.547 8.547 8.874 -0.327 RESID 96 (D): N 121.634 121.634 122.539 -0.905 RESID 96 (D): HA 4.268 4.268 4.458 -0.190 RESID 96 (D): CA 57.936 57.936 56.761 1.175 RESID 96 (D): CB 40.640 40.640 40.762 -0.122 RESID 96 (D): H 8.548 8.548 8.060 0.488 RESID 97 (L): N 122.599 122.599 119.758 2.841 RESID 97 (L): HA 4.008 4.008 4.038 -0.030 RESID 97 (L): CA 58.442 58.442 57.707 0.735 RESID 97 (L): CB 41.929 41.929 42.216 -0.287 RESID 97 (L): H 7.618 7.618 7.616 0.002 RESID 98 (L): N 119.913 119.913 117.845 2.068 RESID 98 (L): HA 4.031 4.031 4.087 -0.056 RESID 98 (L): CA 57.808 57.808 58.167 -0.359 RESID 98 (L): CB 42.361 42.361 41.223 1.138 RESID 98 (L): H 8.224 8.224 7.949 0.275 RESID 99 (L): N 118.616 118.616 120.771 -2.155 RESID 99 (L): HA 3.975 3.975 3.854 0.121 RESID 99 (L): CA 58.069 58.069 57.909 0.160 RESID 99 (L): CB 42.165 42.165 41.642 0.523 RESID 99 (L): H 8.359 8.359 8.424 -0.065 RESID 100 (K): N 118.988 118.988 118.942 0.046 RESID 100 (K): HA 3.884 3.884 3.938 -0.054 RESID 100 (K): CA 60.267 60.267 60.236 0.030 RESID 100 (K): CB 32.171 32.171 32.120 0.051 RESID 100 (K): H 7.566 7.566 7.858 -0.292 RESID 101 (D): N 121.591 121.591 120.637 0.954 RESID 101 (D): HA 4.397 4.397 4.486 -0.089 RESID 101 (D): CA 57.696 57.696 56.532 1.164 RESID 101 (D): CB 40.405 40.405 40.718 -0.313 RESID 101 (D): H 7.743 7.743 7.959 -0.216 RESID 102 (L): N 123.215 123.215 120.418 2.797 RESID 102 (L): HA 3.850 3.850 3.890 -0.040 RESID 102 (L): CA 59.841 59.841 57.921 1.920 RESID 102 (L): CB 42.572 42.572 41.748 0.824 RESID 102 (L): H 8.760 8.760 8.318 0.442 RESID 103 (K): N 119.648 119.648 119.646 0.002 RESID 103 (K): HA 4.068 4.068 4.024 0.044 RESID 103 (K): CA 58.792 58.792 59.112 -0.320 RESID 103 (K): CB 31.132 31.132 32.259 -1.127 RESID 103 (K): H 8.883 8.883 7.725 1.158 RESID 104 (A): N 122.844 122.844 121.397 1.447 RESID 104 (A): HA 4.160 4.160 4.135 0.025 RESID 104 (A): CA 55.300 55.300 54.825 0.475 RESID 104 (A): CB 18.020 18.020 18.163 -0.143 RESID 104 (A): H 7.721 7.721 7.661 0.060 RESID 105 (L): N 120.380 120.380 118.683 1.697 RESID 105 (L): HA 3.992 3.992 4.049 -0.057 RESID 105 (L): CA 58.186 58.186 58.039 0.147 RESID 105 (L): CB 42.804 42.804 41.238 1.566 RESID 105 (L): H 7.762 7.762 8.008 -0.246 RESID 106 (Q): N 118.781 118.781 119.437 -0.656 RESID 106 (Q): HA 3.585 3.585 3.909 -0.324 RESID 106 (Q): CA 59.977 59.977 59.632 0.345 RESID 106 (Q): CB 29.627 29.627 28.489 1.138 RESID 106 (Q): H 8.658 8.658 7.986 0.672 RESID 107 (K): N 118.977 118.977 119.045 -0.068 RESID 107 (K): HA 3.948 3.948 4.083 -0.135 RESID 107 (K): CA 59.495 59.495 58.415 1.080 RESID 107 (K): CB 32.423 32.423 31.773 0.650 RESID 107 (K): H 7.786 7.786 7.737 0.049 RESID 108 (R): N 117.470 117.470 120.406 -2.936 RESID 108 (R): HA 4.003 4.003 4.126 -0.123 RESID 108 (R): CA 59.582 59.582 59.461 0.121 RESID 108 (R): CB 31.628 31.628 30.066 1.562 RESID 108 (R): H 7.469 7.469 7.611 -0.142 RESID 109 (V): N 117.865 117.865 119.556 -1.691 RESID 109 (V): HA 3.482 3.482 3.677 -0.195 RESID 109 (V): CA 66.611 66.611 66.370 0.241 RESID 109 (V): CB 32.211 32.211 31.528 0.683 RESID 109 (V): H 8.084 8.084 8.437 -0.353 RESID 110 (Q): N 119.617 119.617 118.405 1.212 RESID 110 (Q): HA 3.876 3.876 4.080 -0.204 RESID 110 (Q): CA 59.234 59.234 58.791 0.443 RESID 110 (Q): CB 29.024 29.024 28.398 0.626 RESID 110 (Q): H 8.512 8.512 8.476 0.036 RESID 111 (D): N 117.490 117.490 118.470 -0.980 RESID 111 (D): HA 4.491 4.491 4.667 -0.176 RESID 111 (D): CA 55.281 55.281 55.888 -0.607 RESID 111 (D): CB 40.835 40.835 41.202 -0.367 RESID 111 (D): H 8.194 8.194 8.163 0.031 RESID 112 (S): N 116.625 116.625 114.208 2.417 RESID 112 (S): HA 4.288 4.288 4.244 0.044 RESID 112 (S): CA 59.770 59.770 60.726 -0.956 RESID 112 (S): CB 63.990 63.990 63.415 0.575 RESID 112 (S): H 7.479 7.479 7.846 -0.367 N HA C CA CB H RESID 20 (A): 1.333 0.328 ----- 0.117 0.750 0.073 RESID 21 (T): -1.500 0.394 ----- -0.019 1.083 -0.031 RESID 22 (Q): 2.113 -0.100 ----- -0.292 -0.243 0.421 RESID 23 (R): 0.019 0.049 ----- -0.517 -0.262 0.486 RESID 24 (F): 1.763 ----- ----- ----- ----- 0.682 RESID 25 (H): ----- -0.043 ----- 1.741 -1.082 ----- RESID 26 (E): -1.598 -0.130 ----- -0.532 -0.213 -0.447 RESID 27 (I): 4.395 0.312 ----- -1.725 -0.575 -0.120 RESID 28 (E): 1.175 -0.134 ----- 0.498 0.524 0.394 RESID 29 (K): -1.386 -0.105 ----- 0.149 0.218 -0.314 RESID 30 (F): 2.030 0.146 ----- -1.051 0.455 -0.034 RESID 31 (L): -0.563 -0.189 ----- -1.344 -0.221 0.572 RESID 32 (L): 2.923 0.052 ----- 0.455 1.149 0.172 RESID 33 (H): -0.801 0.072 ----- -0.172 -0.138 -0.480 RESID 34 (I): -1.422 0.016 ----- -1.492 -0.842 -0.323 RESID 35 (T): 1.668 0.207 ----- 1.281 0.178 -0.036 RESID 36 (H): -2.285 0.202 ----- 0.408 -0.631 -0.701 RESID 37 (E): 0.430 0.057 ----- 0.373 0.553 -0.489 RESID 38 (V): 2.964 -0.184 ----- 0.250 -0.194 0.737 RESID 39 (D): 0.909 -0.219 ----- -0.082 -0.083 0.287 RESID 40 (D): -1.671 0.023 ----- 0.274 -0.276 -0.115 RESID 41 (L): 6.812 -0.192 ----- -0.096 0.414 -0.154 RESID 42 (E): -0.379 -0.084 ----- 0.179 0.898 -0.483 RESID 43 (K): -0.978 0.087 ----- 0.027 1.165 -0.076 RESID 44 (T): -1.229 -0.133 ----- -0.460 -0.523 0.693 RESID 45 (G): 4.043 ----- ----- 0.675 ----- 0.365 RESID 46 (N): 0.349 0.098 ----- 0.447 2.669 -0.483 RESID 47 (K): 7.580 -0.074 ----- 0.328 0.008 0.676 RESID 48 (D): 6.869 -0.392 ----- 3.224 -1.194 0.181 RESID 49 (E): 0.405 0.274 ----- ----- ----- -0.677 RESID 50 (K): 0.373 -0.265 ----- 0.103 0.880 -0.397 RESID 51 (A): -1.285 -0.005 ----- 0.246 -0.065 -0.751 RESID 52 (R): 0.494 1.709 ----- 1.421 0.051 0.141 RESID 53 (L): 0.391 -0.264 ----- 0.302 1.171 0.046 RESID 54 (L): -2.555 0.179 ----- 0.567 -0.139 -0.114 RESID 55 (R): 2.388 0.035 ----- 1.266 0.083 0.039 RESID 56 (E): -1.467 -0.068 ----- 0.239 0.339 0.687 RESID 57 (L): 3.255 -0.128 ----- 0.343 0.908 0.747 RESID 58 (T): 0.257 0.121 ----- 1.570 0.901 0.237 RESID 59 (V): 2.466 0.203 ----- -0.059 ----- -0.386 RESID 60 (S): 2.059 2.081 ----- 1.970 ----- 0.160 RESID 61 (E): 3.462 -0.114 ----- 1.384 0.415 0.262 RESID 62 (A): -1.813 0.098 ----- 0.304 -0.600 0.300 RESID 63 (F): 3.158 -0.025 ----- 2.982 1.522 0.931 RESID 64 (I): 2.242 -0.014 ----- 2.264 1.419 0.484 RESID 65 (E): 0.539 0.605 ----- -0.564 0.068 1.141 RESID 66 (G): 1.671 ----- ----- 0.289 ----- 0.321 RESID 67 (S): 2.312 -0.066 ----- 1.579 0.418 -0.167 RESID 68 (R): 0.425 -0.246 ----- 1.473 0.499 0.860 RESID 69 (G): 18.217 ----- ----- 0.454 ----- -0.056 RESID 70 (Y): -0.200 -0.035 ----- -0.688 -0.711 -0.249 RESID 71 (F): -0.401 -0.327 ----- -0.272 0.859 0.473 RESID 72 (Q): -2.325 -0.177 ----- 0.878 0.560 0.512 RESID 73 (R): 0.486 -0.241 ----- 1.815 0.379 0.096 RESID 74 (E): 0.201 -0.239 ----- -0.239 0.832 -0.328 RESID 75 (L): -3.916 -0.137 ----- -0.680 0.173 -0.035 RESID 76 (K): 1.744 -0.174 ----- 1.185 0.574 -0.726 RESID 77 (R): -0.071 0.098 ----- -1.202 1.462 -0.284 RESID 78 (T): 4.342 0.353 ----- -1.512 1.098 0.410 RESID 79 (D): 0.837 -0.202 ----- -1.471 -1.255 -0.054 RESID 80 (L): 2.421 -0.528 ----- 1.332 -1.673 -0.389 RESID 81 (D): 3.306 -0.382 ----- 1.292 -0.639 0.558 RESID 82 (L): 1.435 -0.264 ----- 1.080 0.274 -0.041 RESID 83 (L): -0.277 0.023 ----- -0.527 0.533 0.301 RESID 84 (E): 1.567 0.097 ----- -0.665 1.212 -0.821 RESID 85 (K): -0.197 -0.040 ----- 1.571 0.652 -0.007 RESID 86 (F): -2.211 0.190 ----- 0.158 -0.014 -0.353 RESID 87 (N): 0.562 0.137 ----- -0.821 -0.212 0.916 RESID 88 (F): 2.731 0.740 ----- 1.298 0.645 1.227 RESID 89 (E): 1.035 -0.105 ----- 1.027 0.361 0.005 RESID 90 (A): 1.185 0.153 ----- 0.324 0.170 0.327 RESID 91 (A): 1.751 -0.073 ----- 0.807 -0.257 -0.127 RESID 92 (L): 0.276 -0.059 ----- 0.328 0.327 -0.126 RESID 93 (A): 0.236 0.028 ----- 0.097 -0.335 -0.116 RESID 94 (T): 2.038 0.140 ----- 0.556 0.069 0.465 RESID 95 (G): -0.032 ----- ----- 1.302 ----- -0.327 RESID 96 (D): -0.905 -0.190 ----- 1.175 -0.122 0.488 RESID 97 (L): 2.841 -0.030 ----- 0.735 -0.287 0.002 RESID 98 (L): 2.068 -0.056 ----- -0.359 1.138 0.275 RESID 99 (L): -2.155 0.121 ----- 0.160 0.523 -0.065 RESID 100 (K): 0.046 -0.054 ----- 0.030 0.051 -0.292 RESID 101 (D): 0.954 -0.089 ----- 1.164 -0.313 -0.216 RESID 102 (L): 2.797 -0.040 ----- 1.920 0.824 0.442 RESID 103 (K): 0.002 0.044 ----- -0.320 -1.127 1.158 RESID 104 (A): 1.447 0.025 ----- 0.475 -0.143 0.060 RESID 105 (L): 1.697 -0.057 ----- 0.147 1.566 -0.246 RESID 106 (Q): -0.656 -0.324 ----- 0.345 1.138 0.672 RESID 107 (K): -0.068 -0.135 ----- 1.080 0.650 0.049 RESID 108 (R): -2.936 -0.123 ----- 0.121 1.562 -0.142 RESID 109 (V): -1.691 -0.195 ----- 0.241 0.683 -0.353 RESID 110 (Q): 1.212 -0.204 ----- 0.443 0.626 0.036 RESID 111 (D): -0.980 -0.176 ----- -0.607 -0.367 0.031 RESID 112 (S): 2.417 0.044 ----- -0.956 0.575 -0.367 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 92 Average Difference: -1.013 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 97 Average Difference: -0.015 +/- 0.339 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: 1.059 ppm Count: 92 Average Difference: -0.333 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 86 Average Difference: -0.284 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 92 Average Difference: -0.088 +/- 0.452 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.155 0.067 RESID 19 (T): CA 63.013 63.013 65.607 -2.594 RESID 19 (T): CB 69.504 69.504 68.954 0.549 RESID 20 (A): N 125.065 125.065 124.408 0.657 RESID 20 (A): HA 4.150 4.150 3.969 0.181 RESID 20 (A): CA 54.956 54.956 55.334 -0.378 RESID 20 (A): CB 18.997 18.997 18.204 0.793 RESID 20 (A): H 8.404 8.404 8.183 0.221 RESID 21 (T): N 109.840 109.840 112.022 -2.182 RESID 21 (T): HA 4.235 4.235 3.898 0.337 RESID 21 (T): CA 64.668 64.668 64.879 -0.211 RESID 21 (T): CB 68.923 68.923 67.594 1.329 RESID 21 (T): H 7.910 7.910 7.959 -0.049 RESID 22 (Q): N 122.037 122.037 121.172 0.865 RESID 22 (Q): HA 4.051 4.051 3.859 0.192 RESID 22 (Q): CA 58.164 58.164 58.654 -0.490 RESID 22 (Q): CB 28.557 28.557 28.479 0.078 RESID 22 (Q): H 7.953 7.953 7.467 0.486 RESID 23 (R): N 118.944 118.944 118.362 0.582 RESID 23 (R): HA 4.106 4.106 4.076 0.030 RESID 23 (R): CA 58.092 58.092 58.604 -0.512 RESID 23 (R): CB 30.147 30.147 30.354 -0.207 RESID 23 (R): H 7.922 7.922 7.355 0.567 RESID 24 (F): N 116.543 116.543 114.847 1.696 RESID 24 (F): H 8.276 8.276 7.673 0.603 RESID 25 (H): HA 4.495 4.495 4.932 -0.437 RESID 25 (H): CA 60.020 60.020 57.390 2.630 RESID 25 (H): CB 30.052 30.052 31.366 -1.314 RESID 26 (E): N 118.298 118.298 120.573 -2.275 RESID 26 (E): HA 3.990 3.990 4.190 -0.200 RESID 26 (E): CA 59.378 59.378 59.884 -0.506 RESID 26 (E): CB 29.312 29.312 29.277 0.035 RESID 26 (E): H 8.148 8.148 8.321 -0.173 RESID 27 (I): N 121.761 121.761 117.603 4.158 RESID 27 (I): HA 3.964 3.964 3.726 0.238 RESID 27 (I): CA 63.463 63.463 65.479 -2.016 RESID 27 (I): CB 37.250 37.250 37.963 -0.713 RESID 27 (I): H 8.165 8.165 8.379 -0.214 RESID 28 (E): N 122.042 122.042 120.346 1.696 RESID 28 (E): HA 3.837 3.837 3.969 -0.132 RESID 28 (E): CA 60.628 60.628 60.081 0.547 RESID 28 (E): CB 30.006 30.006 29.364 0.642 RESID 28 (E): H 8.541 8.541 8.227 0.314 RESID 29 (K): N 117.967 117.967 119.093 -1.126 RESID 29 (K): HA 3.942 3.942 4.049 -0.107 RESID 29 (K): CA 59.741 59.741 59.503 0.238 RESID 29 (K): CB 32.452 32.452 32.268 0.184 RESID 29 (K): H 7.517 7.517 7.881 -0.364 RESID 30 (F): N 122.144 122.144 120.225 1.919 RESID 30 (F): HA 4.429 4.429 4.290 0.139 RESID 30 (F): CA 60.787 60.787 62.082 -1.295 RESID 30 (F): CB 39.211 39.211 38.851 0.360 RESID 30 (F): H 8.066 8.066 8.036 0.030 RESID 31 (L): N 119.404 119.404 118.780 0.624 RESID 31 (L): HA 3.734 3.734 3.906 -0.172 RESID 31 (L): CA 57.764 57.764 58.056 -0.292 RESID 31 (L): CB 41.436 41.436 41.423 0.013 RESID 31 (L): H 8.739 8.739 8.302 0.437 RESID 32 (L): N 121.073 121.073 118.325 2.748 RESID 32 (L): HA 3.960 3.960 4.209 -0.249 RESID 32 (L): CA 58.332 58.332 58.074 0.258 RESID 32 (L): CB 41.962 41.962 41.320 0.642 RESID 32 (L): H 7.736 7.736 7.669 0.067 RESID 33 (H): N 118.629 118.629 119.097 -0.468 RESID 33 (H): HA 4.346 4.346 4.343 0.003 RESID 33 (H): CA 59.645 59.645 58.232 1.413 RESID 33 (H): CB 30.301 30.301 29.781 0.520 RESID 33 (H): H 7.681 7.681 8.253 -0.572 RESID 34 (I): N 118.602 118.602 119.699 -1.097 RESID 34 (I): HA 3.805 3.805 3.538 0.267 RESID 34 (I): CA 63.507 63.507 65.122 -1.615 RESID 34 (I): CB 37.445 37.445 38.070 -0.625 RESID 34 (I): H 8.502 8.502 8.712 -0.210 RESID 35 (T): N 117.776 117.776 116.055 1.721 RESID 35 (T): HA 4.116 4.116 3.874 0.242 RESID 35 (T): CA 68.694 68.694 67.447 1.247 RESID 35 (T): CB 68.694 68.694 68.704 -0.010 RESID 35 (T): H 7.726 7.726 7.835 -0.109 RESID 36 (H): N 118.130 118.130 120.729 -2.599 RESID 36 (H): HA 4.401 4.401 4.256 0.145 RESID 36 (H): CA 58.786 58.786 59.799 -1.013 RESID 36 (H): CB 29.070 29.070 29.870 -0.800 RESID 36 (H): H 7.177 7.177 7.983 -0.806 RESID 37 (E): N 119.301 119.301 118.751 0.550 RESID 37 (E): HA 4.050 4.050 4.132 -0.082 RESID 37 (E): CA 59.557 59.557 59.460 0.097 RESID 37 (E): CB 30.056 30.056 29.581 0.475 RESID 37 (E): H 7.335 7.335 7.944 -0.609 RESID 38 (V): N 122.744 122.744 119.386 3.358 RESID 38 (V): HA 3.422 3.422 3.656 -0.234 RESID 38 (V): CA 67.049 67.049 66.877 0.172 RESID 38 (V): CB 31.373 31.373 31.632 -0.259 RESID 38 (V): H 8.385 8.385 7.828 0.557 RESID 39 (D): N 120.471 120.471 120.248 0.223 RESID 39 (D): HA 4.147 4.147 4.377 -0.230 RESID 39 (D): CA 57.726 57.726 57.450 0.277 RESID 39 (D): CB 40.387 40.387 40.215 0.172 RESID 39 (D): H 8.054 8.054 7.735 0.319 RESID 40 (D): N 118.541 118.541 120.342 -1.801 RESID 40 (D): HA 4.420 4.420 4.435 -0.015 RESID 40 (D): CA 57.487 57.487 57.808 -0.321 RESID 40 (D): CB 41.174 41.174 41.151 0.023 RESID 40 (D): H 7.587 7.587 7.855 -0.268 RESID 41 (L): N 123.241 123.241 116.893 6.348 RESID 41 (L): HA 4.168 4.168 4.170 -0.002 RESID 41 (L): CA 57.707 57.707 58.394 -0.687 RESID 41 (L): CB 41.909 41.909 41.019 0.890 RESID 41 (L): H 8.032 8.032 8.297 -0.265 RESID 42 (E): N 117.508 117.508 119.363 -1.855 RESID 42 (E): HA 3.920 3.920 4.025 -0.105 RESID 42 (E): CA 59.082 59.082 59.292 -0.210 RESID 42 (E): CB 29.863 29.863 29.802 0.061 RESID 42 (E): H 8.010 8.010 8.190 -0.180 RESID 43 (K): N 117.032 117.032 114.909 2.123 RESID 43 (K): HA 4.243 4.243 4.351 -0.108 RESID 43 (K): CA 58.251 58.251 57.575 0.676 RESID 43 (K): CB 33.507 33.507 32.606 0.901 RESID 43 (K): H 7.596 7.596 7.711 -0.115 RESID 44 (T): N 110.288 110.288 112.763 -2.475 RESID 44 (T): HA 4.271 4.271 4.461 -0.190 RESID 44 (T): CA 62.820 62.820 63.299 -0.479 RESID 44 (T): CB 70.733 70.733 70.496 0.237 RESID 44 (T): H 8.227 8.227 7.728 0.499 RESID 45 (G): N 112.257 112.257 107.953 4.304 RESID 45 (G): CA 46.661 46.661 45.791 0.870 RESID 45 (G): H 8.727 8.727 8.200 0.527 RESID 46 (N): N 118.416 118.416 118.419 -0.003 RESID 46 (N): HA 4.469 4.469 4.445 0.024 RESID 46 (N): CA 54.297 54.297 53.569 0.728 RESID 46 (N): CB 39.110 39.110 37.408 1.702 RESID 46 (N): H 7.716 7.716 8.610 -0.894 RESID 47 (K): N 126.481 126.481 118.789 7.692 RESID 47 (K): HA 3.988 3.988 4.171 -0.183 RESID 47 (K): CA 59.191 59.191 58.467 0.724 RESID 47 (K): CB 32.513 32.513 32.646 -0.133 RESID 47 (K): H 8.770 8.770 8.337 0.433 RESID 48 (D): N 121.710 121.710 114.573 7.137 RESID 48 (D): HA 4.467 4.467 4.752 -0.285 RESID 48 (D): CA 57.635 57.635 54.365 3.270 RESID 48 (D): CB 40.444 40.444 41.753 -1.309 RESID 48 (D): H 8.229 8.229 8.179 0.050 RESID 49 (E): N 121.695 121.695 121.415 0.280 RESID 49 (E): HA 4.357 4.357 4.099 0.258 RESID 49 (E): H 8.048 8.048 8.675 -0.627 RESID 50 (K): N 120.099 120.099 120.259 -0.160 RESID 50 (K): HA 3.651 3.651 4.003 -0.352 RESID 50 (K): CA 60.837 60.837 59.480 1.357 RESID 50 (K): CB 32.967 32.967 31.876 1.091 RESID 50 (K): H 7.975 7.975 8.108 -0.133 RESID 51 (A): N 118.238 118.238 120.382 -2.144 RESID 51 (A): HA 3.989 3.989 4.124 -0.135 RESID 51 (A): CA 55.393 55.393 55.182 0.211 RESID 51 (A): CB 18.212 18.212 18.130 0.082 RESID 51 (A): H 7.614 7.614 8.372 -0.758 RESID 52 (R): N 120.311 120.311 119.030 1.281 RESID 52 (R): HA 5.891 5.891 4.076 1.815 RESID 52 (R): CA 60.050 60.050 59.030 1.020 RESID 52 (R): CB 30.411 30.411 30.035 0.376 RESID 52 (R): H 7.883 7.883 8.033 -0.150 RESID 53 (L): N 119.541 119.541 119.638 -0.097 RESID 53 (L): HA 3.946 3.946 4.146 -0.200 RESID 53 (L): CA 58.489 58.489 57.891 0.598 RESID 53 (L): CB 42.442 42.442 41.427 1.015 RESID 53 (L): H 8.553 8.553 8.316 0.237 RESID 54 (L): N 117.789 117.789 120.138 -2.349 RESID 54 (L): HA 4.065 4.065 3.835 0.230 RESID 54 (L): CA 58.642 58.642 58.061 0.581 RESID 54 (L): CB 41.319 41.319 41.430 -0.111 RESID 54 (L): H 8.341 8.341 8.097 0.244 RESID 55 (R): N 121.176 121.176 118.209 2.967 RESID 55 (R): HA 4.068 4.068 4.054 0.014 RESID 55 (R): CA 60.325 60.325 59.181 1.144 RESID 55 (R): CB 30.070 30.070 29.861 0.209 RESID 55 (R): H 7.864 7.864 7.776 0.088 RESID 56 (E): N 119.256 119.256 120.878 -1.622 RESID 56 (E): HA 4.060 4.060 4.144 -0.084 RESID 56 (E): CA 59.894 59.894 59.455 0.439 RESID 56 (E): CB 29.901 29.901 29.380 0.521 RESID 56 (E): H 8.390 8.390 7.735 0.655 RESID 57 (L): N 120.312 120.312 117.467 2.845 RESID 57 (L): HA 4.128 4.128 4.247 -0.119 RESID 57 (L): CA 58.621 58.621 58.369 0.252 RESID 57 (L): CB 42.229 42.229 41.279 0.950 RESID 57 (L): H 8.802 8.802 7.968 0.834 RESID 58 (T): N 117.791 117.791 117.256 0.535 RESID 58 (T): HA 4.341 4.341 3.918 0.423 RESID 58 (T): CA 67.542 67.542 66.505 1.037 RESID 58 (T): CB 69.157 69.157 68.288 0.869 RESID 58 (T): H 8.182 8.182 7.857 0.325 RESID 59 (V): N 123.554 123.554 120.747 2.807 RESID 59 (V): HA 3.723 3.723 3.545 0.178 RESID 59 (V): CA 66.855 66.855 66.698 0.157 RESID 59 (V): H 7.978 7.978 8.412 -0.434 RESID 60 (S): N 116.859 116.859 115.127 1.732 RESID 60 (S): HA 4.155 4.155 2.068 2.087 RESID 60 (S): CA 63.412 63.412 60.962 2.450 RESID 60 (S): H 7.715 7.715 7.651 0.064 RESID 61 (E): N 124.072 124.072 120.847 3.225 RESID 61 (E): HA 3.626 3.626 3.901 -0.275 RESID 61 (E): CA 60.502 60.502 59.113 1.389 RESID 61 (E): CB 29.794 29.794 29.591 0.203 RESID 61 (E): H 8.517 8.517 8.086 0.431 RESID 62 (A): N 120.467 120.467 121.957 -1.490 RESID 62 (A): HA 4.149 4.149 4.089 0.060 RESID 62 (A): CA 55.226 55.226 55.051 0.175 RESID 62 (A): CB 17.845 17.845 18.221 -0.376 RESID 62 (A): H 7.853 7.853 7.614 0.239 RESID 63 (F): N 119.936 119.936 116.930 3.006 RESID 63 (F): HA 4.265 4.265 4.305 -0.040 RESID 63 (F): CA 61.536 61.536 58.696 2.840 RESID 63 (F): CB 39.192 39.192 37.671 1.521 RESID 63 (F): H 7.946 7.946 7.098 0.848 RESID 64 (I): N 122.630 122.630 120.691 1.939 RESID 64 (I): HA 3.620 3.620 3.812 -0.192 RESID 64 (I): CA 66.358 66.358 64.424 1.933 RESID 64 (I): CB 38.381 38.381 37.033 1.348 RESID 64 (I): H 8.595 8.595 8.273 0.322 RESID 65 (E): N 120.257 120.257 119.405 0.852 RESID 65 (E): HA 4.589 4.589 3.966 0.623 RESID 65 (E): CA 59.356 59.356 60.011 -0.655 RESID 65 (E): CB 29.601 29.601 29.537 0.064 RESID 65 (E): H 9.078 9.078 8.230 0.848 RESID 66 (G): N 108.368 108.368 107.262 1.106 RESID 66 (G): CA 47.153 47.153 46.715 0.438 RESID 66 (G): H 8.379 8.379 8.584 -0.205 RESID 67 (S): N 119.358 119.358 117.628 1.730 RESID 67 (S): HA 3.988 3.988 4.112 -0.124 RESID 67 (S): CA 62.501 62.501 61.215 1.286 RESID 67 (S): CB 63.441 63.441 63.187 0.254 RESID 67 (S): H 7.694 7.694 8.122 -0.428 RESID 68 (R): N 121.212 121.212 119.625 1.587 RESID 68 (R): HA 3.908 3.908 4.232 -0.324 RESID 68 (R): CA 61.041 61.041 58.854 2.187 RESID 68 (R): CB 30.757 30.757 29.590 1.167 RESID 68 (R): H 8.684 8.684 8.104 0.580 RESID 69 (G): N 124.556 124.556 107.133 17.423 RESID 69 (G): CA 47.263 47.263 46.654 0.609 RESID 69 (G): H 8.068 8.068 8.311 -0.243 RESID 70 (Y): N 123.123 123.123 123.401 -0.278 RESID 70 (Y): HA 4.069 4.069 4.125 -0.056 RESID 70 (Y): CA 60.820 60.820 61.386 -0.566 RESID 70 (Y): CB 37.747 37.747 38.477 -0.730 RESID 70 (Y): H 7.337 7.337 7.602 -0.265 RESID 71 (F): N 117.809 117.809 117.896 -0.087 RESID 71 (F): HA 3.667 3.667 3.894 -0.227 RESID 71 (F): CA 60.489 60.489 60.741 -0.252 RESID 71 (F): CB 38.749 38.749 37.879 0.870 RESID 71 (F): H 7.965 7.965 7.581 0.384 RESID 72 (Q): N 115.519 115.519 118.359 -2.840 RESID 72 (Q): HA 3.858 3.858 4.033 -0.175 RESID 72 (Q): CA 59.608 59.608 59.298 0.310 RESID 72 (Q): CB 28.996 28.996 28.573 0.423 RESID 72 (Q): H 8.522 8.522 7.899 0.623 RESID 73 (R): N 118.947 118.947 118.475 0.472 RESID 73 (R): HA 3.872 3.872 4.032 -0.160 RESID 73 (R): CA 59.921 59.921 58.959 0.962 RESID 73 (R): CB 30.086 30.086 29.958 0.128 RESID 73 (R): H 7.677 7.677 7.544 0.133 RESID 74 (E): N 121.204 121.204 120.776 0.428 RESID 74 (E): HA 3.682 3.682 3.940 -0.258 RESID 74 (E): CA 58.934 58.934 59.155 -0.221 RESID 74 (E): CB 29.693 29.693 28.969 0.724 RESID 74 (E): H 7.897 7.897 8.222 -0.325 RESID 75 (L): N 115.348 115.348 119.195 -3.847 RESID 75 (L): HA 4.060 4.060 4.135 -0.075 RESID 75 (L): CA 56.894 56.894 57.535 -0.641 RESID 75 (L): CB 42.330 42.330 42.089 0.241 RESID 75 (L): H 7.746 7.746 7.706 0.040 RESID 76 (K): N 117.429 117.429 116.079 1.350 RESID 76 (K): HA 4.200 4.200 4.311 -0.111 RESID 76 (K): CA 56.608 56.608 56.701 -0.093 RESID 76 (K): CB 32.883 32.883 32.332 0.551 RESID 76 (K): H 7.233 7.233 7.713 -0.480 RESID 77 (R): N 120.555 120.555 121.039 -0.484 RESID 77 (R): HA 4.126 4.126 4.089 0.037 RESID 77 (R): CA 57.699 57.699 58.716 -1.017 RESID 77 (R): CB 31.798 31.798 30.481 1.317 RESID 77 (R): H 7.701 7.701 8.006 -0.305 RESID 78 (T): N 111.768 111.768 107.604 4.164 RESID 78 (T): HA 4.414 4.414 4.080 0.334 RESID 78 (T): CA 62.557 62.557 64.276 -1.719 RESID 78 (T): CB 69.221 69.221 67.699 1.522 RESID 78 (T): H 8.638 8.638 8.208 0.430 RESID 79 (D): N 120.616 120.616 120.237 0.379 RESID 79 (D): HA 4.632 4.632 4.840 -0.208 RESID 79 (D): CA 52.962 52.962 54.505 -1.543 RESID 79 (D): CB 40.246 40.246 41.545 -1.299 RESID 79 (D): H 8.465 8.465 8.598 -0.133 RESID 80 (L): N 120.063 120.063 117.691 2.372 RESID 80 (L): HA 4.245 4.245 4.767 -0.522 RESID 80 (L): CA 55.212 55.212 53.873 1.339 RESID 80 (L): CB 43.795 43.795 45.503 -1.708 RESID 80 (L): H 7.157 7.157 7.555 -0.398 RESID 81 (D): N 125.396 125.396 122.157 3.239 RESID 81 (D): HA 4.569 4.569 4.929 -0.360 RESID 81 (D): CA 53.977 53.977 53.093 0.884 RESID 81 (D): CB 42.800 42.800 43.262 -0.462 RESID 81 (D): H 8.926 8.926 8.237 0.689 RESID 82 (L): N 122.508 122.508 118.964 3.544 RESID 82 (L): HA 3.838 3.838 3.924 -0.086 RESID 82 (L): CA 58.821 58.821 57.885 0.936 RESID 82 (L): CB 42.195 42.195 41.206 0.988 RESID 82 (L): H 8.281 8.281 8.226 0.055 RESID 83 (L): N 119.413 119.413 119.754 -0.341 RESID 83 (L): HA 4.072 4.072 4.251 -0.179 RESID 83 (L): CA 58.028 58.028 58.529 -0.501 RESID 83 (L): CB 41.351 41.351 40.770 0.581 RESID 83 (L): H 8.149 8.149 7.846 0.303 RESID 84 (E): N 119.941 119.941 118.163 1.778 RESID 84 (E): HA 3.846 3.846 3.779 0.067 RESID 84 (E): CA 58.523 58.523 58.849 -0.326 RESID 84 (E): CB 30.212 30.212 28.739 1.473 RESID 84 (E): H 7.725 7.725 8.390 -0.665 RESID 85 (K): N 119.400 119.400 119.875 -0.475 RESID 85 (K): HA 3.801 3.801 3.814 -0.013 RESID 85 (K): CA 60.820 60.820 59.129 1.691 RESID 85 (K): CB 32.915 32.915 32.059 0.856 RESID 85 (K): H 8.117 8.117 8.147 -0.030 RESID 86 (F): N 117.969 117.969 118.417 -0.448 RESID 86 (F): HA 4.289 4.289 4.178 0.111 RESID 86 (F): CA 60.869 60.869 60.351 0.518 RESID 86 (F): CB 38.755 38.755 38.443 0.312 RESID 86 (F): H 7.975 7.975 8.186 -0.211 RESID 87 (N): N 118.904 118.904 118.529 0.375 RESID 87 (N): HA 4.361 4.361 4.401 -0.040 RESID 87 (N): CA 56.268 56.268 56.727 -0.459 RESID 87 (N): CB 38.098 38.098 38.670 -0.572 RESID 87 (N): H 8.259 8.259 7.266 0.993 RESID 88 (F): N 121.068 121.068 118.512 2.556 RESID 88 (F): HA 4.266 4.266 3.288 0.978 RESID 88 (F): CA 59.787 59.787 58.470 1.317 RESID 88 (F): CB 38.030 38.030 37.057 0.973 RESID 88 (F): H 8.618 8.618 7.370 1.248 RESID 89 (E): N 120.500 120.500 119.773 0.727 RESID 89 (E): HA 3.853 3.853 3.995 -0.142 RESID 89 (E): CA 60.497 60.497 59.104 1.393 RESID 89 (E): CB 29.511 29.511 29.243 0.268 RESID 89 (E): H 8.709 8.709 8.754 -0.045 RESID 90 (A): N 123.117 123.117 122.312 0.805 RESID 90 (A): HA 4.038 4.038 4.197 -0.159 RESID 90 (A): CA 55.001 55.001 54.854 0.147 RESID 90 (A): CB 17.948 17.948 18.161 -0.213 RESID 90 (A): H 8.158 8.158 8.004 0.154 RESID 91 (A): N 122.919 122.919 121.475 1.444 RESID 91 (A): HA 3.951 3.951 4.304 -0.353 RESID 91 (A): CA 55.279 55.279 54.478 0.801 RESID 91 (A): CB 17.666 17.666 18.509 -0.843 RESID 91 (A): H 7.841 7.841 8.181 -0.340 RESID 92 (L): N 119.956 119.956 119.660 0.296 RESID 92 (L): HA 4.047 4.047 4.244 -0.197 RESID 92 (L): CA 58.459 58.459 57.854 0.605 RESID 92 (L): CB 42.159 42.159 41.785 0.374 RESID 92 (L): H 8.091 8.091 8.472 -0.381 RESID 93 (A): N 120.763 120.763 121.171 -0.408 RESID 93 (A): HA 4.130 4.130 4.127 0.003 RESID 93 (A): CA 55.404 55.404 55.308 0.096 RESID 93 (A): CB 17.870 17.870 18.217 -0.347 RESID 93 (A): H 7.774 7.774 7.895 -0.121 RESID 94 (T): N 117.510 117.510 115.800 1.710 RESID 94 (T): HA 4.234 4.234 4.020 0.214 RESID 94 (T): CA 67.364 67.364 67.270 0.094 RESID 94 (T): CB 68.779 68.779 68.960 -0.181 RESID 94 (T): H 8.188 8.188 7.806 0.382 RESID 95 (G): N 110.009 110.009 109.294 0.715 RESID 95 (G): CA 48.150 48.150 46.552 1.598 RESID 95 (G): H 8.547 8.547 8.767 -0.220 RESID 96 (D): N 121.634 121.634 123.002 -1.368 RESID 96 (D): HA 4.268 4.268 4.398 -0.130 RESID 96 (D): CA 57.936 57.936 57.788 0.148 RESID 96 (D): CB 40.640 40.640 40.663 -0.023 RESID 96 (D): H 8.548 8.548 8.232 0.316 RESID 97 (L): N 122.599 122.599 119.486 3.113 RESID 97 (L): HA 4.008 4.008 4.242 -0.234 RESID 97 (L): CA 58.442 58.442 58.413 0.029 RESID 97 (L): CB 41.929 41.929 41.876 0.053 RESID 97 (L): H 7.618 7.618 7.665 -0.047 RESID 98 (L): N 119.913 119.913 117.258 2.655 RESID 98 (L): HA 4.031 4.031 4.178 -0.147 RESID 98 (L): CA 57.808 57.808 57.866 -0.058 RESID 98 (L): CB 42.361 42.361 41.260 1.101 RESID 98 (L): H 8.224 8.224 7.632 0.592 RESID 99 (L): N 118.616 118.616 121.119 -2.503 RESID 99 (L): HA 3.975 3.975 3.853 0.122 RESID 99 (L): CA 58.069 58.069 58.048 0.021 RESID 99 (L): CB 42.165 42.165 41.662 0.503 RESID 99 (L): H 8.359 8.359 8.564 -0.205 RESID 100 (K): N 118.988 118.988 119.175 -0.187 RESID 100 (K): HA 3.884 3.884 3.971 -0.087 RESID 100 (K): CA 60.267 60.267 59.737 0.530 RESID 100 (K): CB 32.171 32.171 32.016 0.155 RESID 100 (K): H 7.566 7.566 7.883 -0.317 RESID 101 (D): N 121.591 121.591 120.856 0.735 RESID 101 (D): HA 4.397 4.397 4.506 -0.109 RESID 101 (D): CA 57.696 57.696 56.876 0.820 RESID 101 (D): CB 40.405 40.405 40.793 -0.388 RESID 101 (D): H 7.743 7.743 7.897 -0.154 RESID 102 (L): N 123.215 123.215 120.736 2.479 RESID 102 (L): HA 3.850 3.850 3.888 -0.038 RESID 102 (L): CA 59.841 59.841 58.685 1.156 RESID 102 (L): CB 42.572 42.572 41.938 0.633 RESID 102 (L): H 8.760 8.760 8.358 0.402 RESID 103 (K): N 119.648 119.648 118.449 1.199 RESID 103 (K): HA 4.068 4.068 3.964 0.104 RESID 103 (K): CA 58.792 58.792 59.732 -0.940 RESID 103 (K): CB 31.132 31.132 31.904 -0.772 RESID 103 (K): H 8.883 8.883 7.784 1.099 RESID 104 (A): N 122.844 122.844 121.776 1.068 RESID 104 (A): HA 4.160 4.160 4.235 -0.075 RESID 104 (A): CA 55.300 55.300 54.818 0.482 RESID 104 (A): CB 18.020 18.020 18.409 -0.389 RESID 104 (A): H 7.721 7.721 7.644 0.077 RESID 105 (L): N 120.380 120.380 118.747 1.633 RESID 105 (L): HA 3.992 3.992 4.063 -0.071 RESID 105 (L): CA 58.186 58.186 58.038 0.148 RESID 105 (L): CB 42.804 42.804 41.259 1.545 RESID 105 (L): H 7.762 7.762 8.326 -0.564 RESID 106 (Q): N 118.781 118.781 119.311 -0.530 RESID 106 (Q): HA 3.585 3.585 3.885 -0.300 RESID 106 (Q): CA 59.977 59.977 59.432 0.545 RESID 106 (Q): CB 29.627 29.627 28.536 1.091 RESID 106 (Q): H 8.658 8.658 8.294 0.364 RESID 107 (K): N 118.977 118.977 119.057 -0.080 RESID 107 (K): HA 3.948 3.948 4.091 -0.143 RESID 107 (K): CA 59.495 59.495 58.431 1.064 RESID 107 (K): CB 32.423 32.423 31.744 0.679 RESID 107 (K): H 7.786 7.786 7.686 0.100 RESID 108 (R): N 117.470 117.470 120.063 -2.593 RESID 108 (R): HA 4.003 4.003 4.082 -0.079 RESID 108 (R): CA 59.582 59.582 59.487 0.095 RESID 108 (R): CB 31.628 31.628 30.267 1.361 RESID 108 (R): H 7.469 7.469 7.640 -0.171 RESID 109 (V): N 117.865 117.865 120.351 -2.486 RESID 109 (V): HA 3.482 3.482 3.740 -0.258 RESID 109 (V): CA 66.611 66.611 66.098 0.513 RESID 109 (V): CB 32.211 32.211 31.189 1.022 RESID 109 (V): H 8.084 8.084 8.611 -0.527 RESID 110 (Q): N 119.617 119.617 118.675 0.942 RESID 110 (Q): HA 3.876 3.876 4.064 -0.188 RESID 110 (Q): CA 59.234 59.234 58.756 0.478 RESID 110 (Q): CB 29.024 29.024 27.989 1.035 RESID 110 (Q): H 8.512 8.512 8.624 -0.112 RESID 111 (D): N 117.490 117.490 121.007 -3.517 RESID 111 (D): HA 4.491 4.491 4.451 0.040 RESID 111 (D): CA 55.281 55.281 56.736 -1.454 RESID 111 (D): CB 40.835 40.835 40.596 0.239 RESID 111 (D): H 8.194 8.194 8.315 -0.121 RESID 112 (S): N 116.625 116.625 113.363 3.262 RESID 112 (S): HA 4.288 4.288 4.141 0.147 RESID 112 (S): CA 59.770 59.770 60.775 -1.005 RESID 112 (S): CB 63.990 63.990 63.490 0.500 RESID 112 (S): H 7.479 7.479 7.828 -0.349 N HA C CA CB H RESID 20 (A): 0.657 0.181 ----- -0.378 0.793 0.221 RESID 21 (T): -2.182 0.337 ----- -0.211 1.329 -0.049 RESID 22 (Q): 0.865 0.192 ----- -0.490 0.078 0.486 RESID 23 (R): 0.582 0.030 ----- -0.512 -0.207 0.567 RESID 24 (F): 1.696 ----- ----- ----- ----- 0.603 RESID 25 (H): ----- -0.437 ----- 2.630 -1.314 ----- RESID 26 (E): -2.275 -0.200 ----- -0.506 0.035 -0.173 RESID 27 (I): 4.158 0.238 ----- -2.016 -0.713 -0.214 RESID 28 (E): 1.696 -0.132 ----- 0.547 0.642 0.314 RESID 29 (K): -1.126 -0.107 ----- 0.238 0.184 -0.364 RESID 30 (F): 1.919 0.139 ----- -1.295 0.360 0.030 RESID 31 (L): 0.624 -0.172 ----- -0.292 0.013 0.437 RESID 32 (L): 2.748 -0.249 ----- 0.258 0.642 0.067 RESID 33 (H): -0.468 0.003 ----- 1.413 0.520 -0.572 RESID 34 (I): -1.097 0.267 ----- -1.615 -0.625 -0.210 RESID 35 (T): 1.721 0.242 ----- 1.247 -0.010 -0.109 RESID 36 (H): -2.599 0.145 ----- -1.013 -0.800 -0.806 RESID 37 (E): 0.550 -0.082 ----- 0.097 0.475 -0.609 RESID 38 (V): 3.358 -0.234 ----- 0.172 -0.259 0.557 RESID 39 (D): 0.223 -0.230 ----- 0.277 0.172 0.319 RESID 40 (D): -1.801 -0.015 ----- -0.321 0.023 -0.268 RESID 41 (L): 6.348 -0.002 ----- -0.687 0.890 -0.265 RESID 42 (E): -1.855 -0.105 ----- -0.210 0.061 -0.180 RESID 43 (K): 2.123 -0.108 ----- 0.676 0.901 -0.115 RESID 44 (T): -2.475 -0.190 ----- -0.479 0.237 0.499 RESID 45 (G): 4.304 ----- ----- 0.870 ----- 0.527 RESID 46 (N): -0.003 0.024 ----- 0.728 1.702 -0.894 RESID 47 (K): 7.692 -0.183 ----- 0.724 -0.133 0.433 RESID 48 (D): 7.137 -0.285 ----- 3.270 -1.309 0.050 RESID 49 (E): 0.280 0.258 ----- ----- ----- -0.627 RESID 50 (K): -0.160 -0.352 ----- 1.357 1.091 -0.133 RESID 51 (A): -2.144 -0.135 ----- 0.211 0.082 -0.758 RESID 52 (R): 1.281 1.815 ----- 1.020 0.376 -0.150 RESID 53 (L): -0.097 -0.200 ----- 0.598 1.015 0.237 RESID 54 (L): -2.349 0.230 ----- 0.581 -0.111 0.244 RESID 55 (R): 2.967 0.014 ----- 1.144 0.209 0.088 RESID 56 (E): -1.622 -0.084 ----- 0.439 0.521 0.655 RESID 57 (L): 2.845 -0.119 ----- 0.252 0.950 0.834 RESID 58 (T): 0.535 0.423 ----- 1.037 0.869 0.325 RESID 59 (V): 2.807 0.178 ----- 0.157 ----- -0.434 RESID 60 (S): 1.732 2.087 ----- 2.450 ----- 0.064 RESID 61 (E): 3.225 -0.275 ----- 1.389 0.203 0.431 RESID 62 (A): -1.490 0.060 ----- 0.175 -0.376 0.239 RESID 63 (F): 3.006 -0.040 ----- 2.840 1.521 0.848 RESID 64 (I): 1.939 -0.192 ----- 1.933 1.348 0.322 RESID 65 (E): 0.852 0.623 ----- -0.655 0.064 0.848 RESID 66 (G): 1.106 ----- ----- 0.438 ----- -0.205 RESID 67 (S): 1.730 -0.124 ----- 1.286 0.254 -0.428 RESID 68 (R): 1.587 -0.324 ----- 2.187 1.167 0.580 RESID 69 (G): 17.423 ----- ----- 0.609 ----- -0.243 RESID 70 (Y): -0.278 -0.056 ----- -0.566 -0.730 -0.265 RESID 71 (F): -0.087 -0.227 ----- -0.252 0.870 0.384 RESID 72 (Q): -2.840 -0.175 ----- 0.310 0.423 0.623 RESID 73 (R): 0.472 -0.160 ----- 0.962 0.128 0.133 RESID 74 (E): 0.428 -0.258 ----- -0.221 0.724 -0.325 RESID 75 (L): -3.847 -0.075 ----- -0.641 0.241 0.040 RESID 76 (K): 1.350 -0.111 ----- -0.093 0.551 -0.480 RESID 77 (R): -0.484 0.037 ----- -1.017 1.317 -0.305 RESID 78 (T): 4.164 0.334 ----- -1.719 1.522 0.430 RESID 79 (D): 0.379 -0.208 ----- -1.543 -1.299 -0.133 RESID 80 (L): 2.372 -0.522 ----- 1.339 -1.708 -0.398 RESID 81 (D): 3.239 -0.360 ----- 0.884 -0.462 0.689 RESID 82 (L): 3.544 -0.086 ----- 0.936 0.988 0.055 RESID 83 (L): -0.341 -0.179 ----- -0.501 0.581 0.303 RESID 84 (E): 1.778 0.067 ----- -0.326 1.473 -0.665 RESID 85 (K): -0.475 -0.013 ----- 1.691 0.856 -0.030 RESID 86 (F): -0.448 0.111 ----- 0.518 0.312 -0.211 RESID 87 (N): 0.375 -0.040 ----- -0.459 -0.572 0.993 RESID 88 (F): 2.556 0.978 ----- 1.317 0.973 1.248 RESID 89 (E): 0.727 -0.142 ----- 1.393 0.268 -0.045 RESID 90 (A): 0.805 -0.159 ----- 0.147 -0.213 0.154 RESID 91 (A): 1.444 -0.353 ----- 0.801 -0.843 -0.340 RESID 92 (L): 0.296 -0.197 ----- 0.605 0.374 -0.381 RESID 93 (A): -0.408 0.003 ----- 0.096 -0.347 -0.121 RESID 94 (T): 1.710 0.214 ----- 0.094 -0.181 0.382 RESID 95 (G): 0.715 ----- ----- 1.598 ----- -0.220 RESID 96 (D): -1.368 -0.130 ----- 0.148 -0.023 0.316 RESID 97 (L): 3.113 -0.234 ----- 0.029 0.053 -0.047 RESID 98 (L): 2.655 -0.147 ----- -0.058 1.101 0.592 RESID 99 (L): -2.503 0.122 ----- 0.021 0.503 -0.205 RESID 100 (K): -0.187 -0.087 ----- 0.530 0.155 -0.317 RESID 101 (D): 0.735 -0.109 ----- 0.820 -0.388 -0.154 RESID 102 (L): 2.479 -0.038 ----- 1.156 0.633 0.402 RESID 103 (K): 1.199 0.104 ----- -0.940 -0.772 1.099 RESID 104 (A): 1.068 -0.075 ----- 0.482 -0.389 0.077 RESID 105 (L): 1.633 -0.071 ----- 0.148 1.545 -0.564 RESID 106 (Q): -0.530 -0.300 ----- 0.545 1.091 0.364 RESID 107 (K): -0.080 -0.143 ----- 1.064 0.679 0.100 RESID 108 (R): -2.593 -0.079 ----- 0.095 1.361 -0.171 RESID 109 (V): -2.486 -0.258 ----- 0.513 1.022 -0.527 RESID 110 (Q): 0.942 -0.188 ----- 0.478 1.035 -0.112 RESID 111 (D): -3.517 0.040 ----- -1.454 0.239 -0.121 RESID 112 (S): 3.262 0.147 ----- -1.005 0.500 -0.349 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 92 Average Difference: -0.967 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 97 Average Difference: -0.005 +/- 0.359 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: 1.076 ppm Count: 92 Average Difference: -0.303 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 86 Average Difference: -0.314 +/- 0.724 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 92 Average Difference: -0.053 +/- 0.446 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.245 -0.023 RESID 19 (T): CA 63.013 63.013 64.827 -1.814 RESID 19 (T): CB 69.504 69.504 68.612 0.892 RESID 20 (A): N 125.065 125.065 124.051 1.014 RESID 20 (A): HA 4.150 4.150 3.919 0.231 RESID 20 (A): CA 54.956 54.956 55.205 -0.249 RESID 20 (A): CB 18.997 18.997 17.856 1.141 RESID 20 (A): H 8.404 8.404 8.657 -0.253 RESID 21 (T): N 109.840 109.840 111.133 -1.293 RESID 21 (T): HA 4.235 4.235 4.020 0.215 RESID 21 (T): CA 64.668 64.668 64.835 -0.167 RESID 21 (T): CB 68.923 68.923 67.598 1.325 RESID 21 (T): H 7.910 7.910 7.980 -0.070 RESID 22 (Q): N 122.037 122.037 120.208 1.829 RESID 22 (Q): HA 4.051 4.051 3.919 0.132 RESID 22 (Q): CA 58.164 58.164 58.839 -0.675 RESID 22 (Q): CB 28.557 28.557 28.544 0.013 RESID 22 (Q): H 7.953 7.953 7.554 0.399 RESID 23 (R): N 118.944 118.944 119.599 -0.655 RESID 23 (R): HA 4.106 4.106 4.079 0.027 RESID 23 (R): CA 58.092 58.092 58.650 -0.558 RESID 23 (R): CB 30.147 30.147 30.428 -0.281 RESID 23 (R): H 7.922 7.922 7.552 0.370 RESID 24 (F): N 116.543 116.543 114.281 2.262 RESID 24 (F): H 8.276 8.276 7.634 0.642 RESID 25 (H): HA 4.495 4.495 4.653 -0.158 RESID 25 (H): CA 60.020 60.020 58.708 1.312 RESID 25 (H): CB 30.052 30.052 30.893 -0.841 RESID 26 (E): N 118.298 118.298 120.202 -1.904 RESID 26 (E): HA 3.990 3.990 4.097 -0.107 RESID 26 (E): CA 59.378 59.378 59.894 -0.516 RESID 26 (E): CB 29.312 29.312 29.364 -0.052 RESID 26 (E): H 8.148 8.148 8.619 -0.471 RESID 27 (I): N 121.761 121.761 116.817 4.944 RESID 27 (I): HA 3.964 3.964 3.768 0.196 RESID 27 (I): CA 63.463 63.463 64.502 -1.039 RESID 27 (I): CB 37.250 37.250 37.803 -0.553 RESID 27 (I): H 8.165 8.165 8.106 0.059 RESID 28 (E): N 122.042 122.042 120.842 1.200 RESID 28 (E): HA 3.837 3.837 3.993 -0.156 RESID 28 (E): CA 60.628 60.628 60.148 0.480 RESID 28 (E): CB 30.006 30.006 29.349 0.657 RESID 28 (E): H 8.541 8.541 7.930 0.611 RESID 29 (K): N 117.967 117.967 118.953 -0.986 RESID 29 (K): HA 3.942 3.942 4.072 -0.130 RESID 29 (K): CA 59.741 59.741 59.407 0.334 RESID 29 (K): CB 32.452 32.452 32.352 0.099 RESID 29 (K): H 7.517 7.517 7.958 -0.441 RESID 30 (F): N 122.144 122.144 119.701 2.443 RESID 30 (F): HA 4.429 4.429 4.266 0.163 RESID 30 (F): CA 60.787 60.787 61.612 -0.825 RESID 30 (F): CB 39.211 39.211 38.707 0.504 RESID 30 (F): H 8.066 8.066 8.020 0.046 RESID 31 (L): N 119.404 119.404 118.184 1.220 RESID 31 (L): HA 3.734 3.734 4.096 -0.362 RESID 31 (L): CA 57.764 57.764 58.672 -0.908 RESID 31 (L): CB 41.436 41.436 40.759 0.677 RESID 31 (L): H 8.739 8.739 8.423 0.316 RESID 32 (L): N 121.073 121.073 115.984 5.089 RESID 32 (L): HA 3.960 3.960 4.239 -0.279 RESID 32 (L): CA 58.332 58.332 58.023 0.309 RESID 32 (L): CB 41.962 41.962 40.733 1.229 RESID 32 (L): H 7.736 7.736 7.734 0.002 RESID 33 (H): N 118.629 118.629 119.072 -0.443 RESID 33 (H): HA 4.346 4.346 4.322 0.024 RESID 33 (H): CA 59.645 59.645 60.257 -0.612 RESID 33 (H): CB 30.301 30.301 30.843 -0.542 RESID 33 (H): H 7.681 7.681 8.482 -0.801 RESID 34 (I): N 118.602 118.602 119.754 -1.152 RESID 34 (I): HA 3.805 3.805 3.822 -0.017 RESID 34 (I): CA 63.507 63.507 64.856 -1.349 RESID 34 (I): CB 37.445 37.445 38.106 -0.661 RESID 34 (I): H 8.502 8.502 8.733 -0.231 RESID 35 (T): N 117.776 117.776 116.456 1.320 RESID 35 (T): HA 4.116 4.116 3.930 0.186 RESID 35 (T): CA 68.694 68.694 67.902 0.792 RESID 35 (T): CB 68.694 68.694 68.592 0.102 RESID 35 (T): H 7.726 7.726 7.879 -0.153 RESID 36 (H): N 118.130 118.130 120.197 -2.067 RESID 36 (H): HA 4.401 4.401 4.214 0.187 RESID 36 (H): CA 58.786 58.786 59.695 -0.909 RESID 36 (H): CB 29.070 29.070 29.712 -0.642 RESID 36 (H): H 7.177 7.177 7.831 -0.654 RESID 37 (E): N 119.301 119.301 118.764 0.537 RESID 37 (E): HA 4.050 4.050 4.047 0.003 RESID 37 (E): CA 59.557 59.557 59.209 0.348 RESID 37 (E): CB 30.056 30.056 29.544 0.512 RESID 37 (E): H 7.335 7.335 7.798 -0.463 RESID 38 (V): N 122.744 122.744 119.765 2.979 RESID 38 (V): HA 3.422 3.422 3.661 -0.239 RESID 38 (V): CA 67.049 67.049 65.560 1.489 RESID 38 (V): CB 31.373 31.373 31.063 0.310 RESID 38 (V): H 8.385 8.385 7.727 0.658 RESID 39 (D): N 120.471 120.471 120.211 0.260 RESID 39 (D): HA 4.147 4.147 4.310 -0.163 RESID 39 (D): CA 57.726 57.726 58.082 -0.356 RESID 39 (D): CB 40.387 40.387 40.603 -0.216 RESID 39 (D): H 8.054 8.054 7.668 0.387 RESID 40 (D): N 118.541 118.541 119.850 -1.309 RESID 40 (D): HA 4.420 4.420 4.333 0.087 RESID 40 (D): CA 57.487 57.487 57.473 0.014 RESID 40 (D): CB 41.174 41.174 41.142 0.032 RESID 40 (D): H 7.587 7.587 7.632 -0.045 RESID 41 (L): N 123.241 123.241 116.591 6.650 RESID 41 (L): HA 4.168 4.168 4.131 0.037 RESID 41 (L): CA 57.707 57.707 58.123 -0.416 RESID 41 (L): CB 41.909 41.909 40.825 1.084 RESID 41 (L): H 8.032 8.032 8.345 -0.313 RESID 42 (E): N 117.508 117.508 119.582 -2.074 RESID 42 (E): HA 3.920 3.920 4.015 -0.095 RESID 42 (E): CA 59.082 59.082 59.161 -0.079 RESID 42 (E): CB 29.863 29.863 29.470 0.393 RESID 42 (E): H 8.010 8.010 8.208 -0.198 RESID 43 (K): N 117.032 117.032 115.152 1.880 RESID 43 (K): HA 4.243 4.243 4.399 -0.156 RESID 43 (K): CA 58.251 58.251 56.267 1.984 RESID 43 (K): CB 33.507 33.507 32.522 0.985 RESID 43 (K): H 7.596 7.596 7.631 -0.035 RESID 44 (T): N 110.288 110.288 111.950 -1.662 RESID 44 (T): HA 4.271 4.271 4.401 -0.130 RESID 44 (T): CA 62.820 62.820 63.384 -0.564 RESID 44 (T): CB 70.733 70.733 70.627 0.106 RESID 44 (T): H 8.227 8.227 7.599 0.628 RESID 45 (G): N 112.257 112.257 109.078 3.179 RESID 45 (G): CA 46.661 46.661 45.709 0.952 RESID 45 (G): H 8.727 8.727 8.244 0.483 RESID 46 (N): N 118.416 118.416 118.223 0.193 RESID 46 (N): HA 4.469 4.469 4.317 0.152 RESID 46 (N): CA 54.297 54.297 53.673 0.624 RESID 46 (N): CB 39.110 39.110 36.694 2.416 RESID 46 (N): H 7.716 7.716 8.116 -0.400 RESID 47 (K): N 126.481 126.481 118.708 7.773 RESID 47 (K): HA 3.988 3.988 4.064 -0.076 RESID 47 (K): CA 59.191 59.191 58.388 0.803 RESID 47 (K): CB 32.513 32.513 32.560 -0.047 RESID 47 (K): H 8.770 8.770 8.534 0.236 RESID 48 (D): N 121.710 121.710 114.872 6.838 RESID 48 (D): HA 4.467 4.467 4.810 -0.343 RESID 48 (D): CA 57.635 57.635 54.120 3.515 RESID 48 (D): CB 40.444 40.444 41.169 -0.725 RESID 48 (D): H 8.229 8.229 8.166 0.063 RESID 49 (E): N 121.695 121.695 120.384 1.311 RESID 49 (E): HA 4.357 4.357 4.167 0.190 RESID 49 (E): H 8.048 8.048 8.733 -0.685 RESID 50 (K): N 120.099 120.099 120.096 0.003 RESID 50 (K): HA 3.651 3.651 3.940 -0.289 RESID 50 (K): CA 60.837 60.837 60.585 0.252 RESID 50 (K): CB 32.967 32.967 31.733 1.234 RESID 50 (K): H 7.975 7.975 8.516 -0.541 RESID 51 (A): N 118.238 118.238 120.195 -1.957 RESID 51 (A): HA 3.989 3.989 3.996 -0.007 RESID 51 (A): CA 55.393 55.393 55.159 0.234 RESID 51 (A): CB 18.212 18.212 18.305 -0.093 RESID 51 (A): H 7.614 7.614 8.350 -0.736 RESID 52 (R): N 120.311 120.311 119.684 0.627 RESID 52 (R): HA 5.891 5.891 4.135 1.756 RESID 52 (R): CA 60.050 60.050 58.372 1.678 RESID 52 (R): CB 30.411 30.411 30.107 0.304 RESID 52 (R): H 7.883 7.883 7.720 0.163 RESID 53 (L): N 119.541 119.541 119.428 0.113 RESID 53 (L): HA 3.946 3.946 4.191 -0.245 RESID 53 (L): CA 58.489 58.489 58.230 0.259 RESID 53 (L): CB 42.442 42.442 41.254 1.188 RESID 53 (L): H 8.553 8.553 8.549 0.004 RESID 54 (L): N 117.789 117.789 120.507 -2.718 RESID 54 (L): HA 4.065 4.065 3.878 0.187 RESID 54 (L): CA 58.642 58.642 58.179 0.463 RESID 54 (L): CB 41.319 41.319 41.436 -0.117 RESID 54 (L): H 8.341 8.341 8.390 -0.049 RESID 55 (R): N 121.176 121.176 118.009 3.167 RESID 55 (R): HA 4.068 4.068 4.073 -0.005 RESID 55 (R): CA 60.325 60.325 59.176 1.149 RESID 55 (R): CB 30.070 30.070 29.809 0.261 RESID 55 (R): H 7.864 7.864 7.813 0.051 RESID 56 (E): N 119.256 119.256 120.775 -1.519 RESID 56 (E): HA 4.060 4.060 4.132 -0.072 RESID 56 (E): CA 59.894 59.894 59.862 0.032 RESID 56 (E): CB 29.901 29.901 29.607 0.294 RESID 56 (E): H 8.390 8.390 7.741 0.649 RESID 57 (L): N 120.312 120.312 117.531 2.781 RESID 57 (L): HA 4.128 4.128 4.256 -0.128 RESID 57 (L): CA 58.621 58.621 58.417 0.204 RESID 57 (L): CB 42.229 42.229 41.419 0.810 RESID 57 (L): H 8.802 8.802 8.288 0.514 RESID 58 (T): N 117.791 117.791 117.331 0.460 RESID 58 (T): HA 4.341 4.341 3.897 0.444 RESID 58 (T): CA 67.542 67.542 66.905 0.637 RESID 58 (T): CB 69.157 69.157 68.516 0.641 RESID 58 (T): H 8.182 8.182 7.879 0.303 RESID 59 (V): N 123.554 123.554 120.909 2.645 RESID 59 (V): HA 3.723 3.723 3.590 0.133 RESID 59 (V): CA 66.855 66.855 66.751 0.104 RESID 59 (V): H 7.978 7.978 8.458 -0.480 RESID 60 (S): N 116.859 116.859 114.386 2.473 RESID 60 (S): HA 4.155 4.155 1.053 3.102 RESID 60 (S): CA 63.412 63.412 60.800 2.612 RESID 60 (S): H 7.715 7.715 7.564 0.151 RESID 61 (E): N 124.072 124.072 120.682 3.390 RESID 61 (E): HA 3.626 3.626 3.763 -0.137 RESID 61 (E): CA 60.502 60.502 59.176 1.326 RESID 61 (E): CB 29.794 29.794 29.646 0.148 RESID 61 (E): H 8.517 8.517 8.134 0.383 RESID 62 (A): N 120.467 120.467 121.823 -1.356 RESID 62 (A): HA 4.149 4.149 4.093 0.056 RESID 62 (A): CA 55.226 55.226 55.019 0.207 RESID 62 (A): CB 17.845 17.845 18.160 -0.315 RESID 62 (A): H 7.853 7.853 7.628 0.225 RESID 63 (F): N 119.936 119.936 117.985 1.951 RESID 63 (F): HA 4.265 4.265 4.174 0.091 RESID 63 (F): CA 61.536 61.536 58.936 2.600 RESID 63 (F): CB 39.192 39.192 37.402 1.790 RESID 63 (F): H 7.946 7.946 7.233 0.713 RESID 64 (I): N 122.630 122.630 119.725 2.905 RESID 64 (I): HA 3.620 3.620 3.423 0.197 RESID 64 (I): CA 66.358 66.358 64.491 1.867 RESID 64 (I): CB 38.381 38.381 36.330 2.051 RESID 64 (I): H 8.595 8.595 7.879 0.716 RESID 65 (E): N 120.257 120.257 119.311 0.946 RESID 65 (E): HA 4.589 4.589 4.003 0.586 RESID 65 (E): CA 59.356 59.356 59.862 -0.506 RESID 65 (E): CB 29.601 29.601 29.259 0.342 RESID 65 (E): H 9.078 9.078 7.965 1.113 RESID 66 (G): N 108.368 108.368 107.380 0.988 RESID 66 (G): CA 47.153 47.153 46.801 0.352 RESID 66 (G): H 8.379 8.379 8.558 -0.179 RESID 67 (S): N 119.358 119.358 118.575 0.783 RESID 67 (S): HA 3.988 3.988 4.089 -0.101 RESID 67 (S): CA 62.501 62.501 61.867 0.634 RESID 67 (S): CB 63.441 63.441 63.023 0.418 RESID 67 (S): H 7.694 7.694 8.282 -0.588 RESID 68 (R): N 121.212 121.212 120.687 0.525 RESID 68 (R): HA 3.908 3.908 4.194 -0.286 RESID 68 (R): CA 61.041 61.041 59.027 2.014 RESID 68 (R): CB 30.757 30.757 29.491 1.266 RESID 68 (R): H 8.684 8.684 8.493 0.191 RESID 69 (G): N 124.556 124.556 107.124 17.432 RESID 69 (G): CA 47.263 47.263 46.620 0.643 RESID 69 (G): H 8.068 8.068 8.196 -0.128 RESID 70 (Y): N 123.123 123.123 123.463 -0.340 RESID 70 (Y): HA 4.069 4.069 4.118 -0.049 RESID 70 (Y): CA 60.820 60.820 61.537 -0.717 RESID 70 (Y): CB 37.747 37.747 38.512 -0.765 RESID 70 (Y): H 7.337 7.337 7.483 -0.146 RESID 71 (F): N 117.809 117.809 117.903 -0.094 RESID 71 (F): HA 3.667 3.667 3.936 -0.269 RESID 71 (F): CA 60.489 60.489 60.502 -0.013 RESID 71 (F): CB 38.749 38.749 37.941 0.808 RESID 71 (F): H 7.965 7.965 7.534 0.431 RESID 72 (Q): N 115.519 115.519 117.931 -2.412 RESID 72 (Q): HA 3.858 3.858 4.053 -0.195 RESID 72 (Q): CA 59.608 59.608 58.658 0.950 RESID 72 (Q): CB 28.996 28.996 28.159 0.837 RESID 72 (Q): H 8.522 8.522 7.940 0.582 RESID 73 (R): N 118.947 118.947 118.845 0.102 RESID 73 (R): HA 3.872 3.872 4.044 -0.172 RESID 73 (R): CA 59.921 59.921 58.880 1.041 RESID 73 (R): CB 30.086 30.086 29.956 0.130 RESID 73 (R): H 7.677 7.677 7.668 0.009 RESID 74 (E): N 121.204 121.204 120.623 0.581 RESID 74 (E): HA 3.682 3.682 3.936 -0.254 RESID 74 (E): CA 58.934 58.934 59.157 -0.223 RESID 74 (E): CB 29.693 29.693 28.972 0.721 RESID 74 (E): H 7.897 7.897 8.124 -0.227 RESID 75 (L): N 115.348 115.348 118.884 -3.536 RESID 75 (L): HA 4.060 4.060 4.180 -0.120 RESID 75 (L): CA 56.894 56.894 57.523 -0.629 RESID 75 (L): CB 42.330 42.330 42.078 0.252 RESID 75 (L): H 7.746 7.746 7.765 -0.019 RESID 76 (K): N 117.429 117.429 116.340 1.089 RESID 76 (K): HA 4.200 4.200 4.295 -0.095 RESID 76 (K): CA 56.608 56.608 56.735 -0.127 RESID 76 (K): CB 32.883 32.883 32.477 0.406 RESID 76 (K): H 7.233 7.233 7.812 -0.579 RESID 77 (R): N 120.555 120.555 120.556 -0.001 RESID 77 (R): HA 4.126 4.126 4.093 0.033 RESID 77 (R): CA 57.699 57.699 58.726 -1.027 RESID 77 (R): CB 31.798 31.798 30.395 1.403 RESID 77 (R): H 7.701 7.701 7.910 -0.209 RESID 78 (T): N 111.768 111.768 107.112 4.656 RESID 78 (T): HA 4.414 4.414 4.072 0.342 RESID 78 (T): CA 62.557 62.557 64.210 -1.653 RESID 78 (T): CB 69.221 69.221 68.229 0.992 RESID 78 (T): H 8.638 8.638 8.214 0.424 RESID 79 (D): N 120.616 120.616 119.827 0.789 RESID 79 (D): HA 4.632 4.632 4.791 -0.159 RESID 79 (D): CA 52.962 52.962 54.389 -1.427 RESID 79 (D): CB 40.246 40.246 41.548 -1.302 RESID 79 (D): H 8.465 8.465 8.534 -0.069 RESID 80 (L): N 120.063 120.063 116.874 3.189 RESID 80 (L): HA 4.245 4.245 5.090 -0.845 RESID 80 (L): CA 55.212 55.212 53.837 1.375 RESID 80 (L): CB 43.795 43.795 45.836 -2.041 RESID 80 (L): H 7.157 7.157 7.484 -0.327 RESID 81 (D): N 125.396 125.396 121.774 3.622 RESID 81 (D): HA 4.569 4.569 4.924 -0.355 RESID 81 (D): CA 53.977 53.977 52.554 1.423 RESID 81 (D): CB 42.800 42.800 44.474 -1.673 RESID 81 (D): H 8.926 8.926 8.209 0.717 RESID 82 (L): N 122.508 122.508 121.808 0.700 RESID 82 (L): HA 3.838 3.838 4.194 -0.356 RESID 82 (L): CA 58.821 58.821 57.638 1.183 RESID 82 (L): CB 42.195 42.195 42.036 0.159 RESID 82 (L): H 8.281 8.281 8.270 0.011 RESID 83 (L): N 119.413 119.413 120.770 -1.357 RESID 83 (L): HA 4.072 4.072 3.962 0.110 RESID 83 (L): CA 58.028 58.028 58.241 -0.213 RESID 83 (L): CB 41.351 41.351 40.581 0.770 RESID 83 (L): H 8.149 8.149 7.909 0.240 RESID 84 (E): N 119.941 119.941 118.201 1.740 RESID 84 (E): HA 3.846 3.846 3.749 0.097 RESID 84 (E): CA 58.523 58.523 59.793 -1.270 RESID 84 (E): CB 30.212 30.212 29.277 0.935 RESID 84 (E): H 7.725 7.725 8.565 -0.840 RESID 85 (K): N 119.400 119.400 119.755 -0.355 RESID 85 (K): HA 3.801 3.801 3.848 -0.047 RESID 85 (K): CA 60.820 60.820 59.495 1.325 RESID 85 (K): CB 32.915 32.915 32.380 0.535 RESID 85 (K): H 8.117 8.117 8.133 -0.016 RESID 86 (F): N 117.969 117.969 118.852 -0.883 RESID 86 (F): HA 4.289 4.289 4.169 0.120 RESID 86 (F): CA 60.869 60.869 60.857 0.012 RESID 86 (F): CB 38.755 38.755 38.427 0.328 RESID 86 (F): H 7.975 7.975 8.363 -0.388 RESID 87 (N): N 118.904 118.904 118.133 0.771 RESID 87 (N): HA 4.361 4.361 4.365 -0.004 RESID 87 (N): CA 56.268 56.268 55.716 0.552 RESID 87 (N): CB 38.098 38.098 38.108 -0.010 RESID 87 (N): H 8.259 8.259 7.382 0.877 RESID 88 (F): N 121.068 121.068 118.368 2.700 RESID 88 (F): HA 4.266 4.266 3.354 0.912 RESID 88 (F): CA 59.787 59.787 58.253 1.534 RESID 88 (F): CB 38.030 38.030 37.313 0.717 RESID 88 (F): H 8.618 8.618 7.390 1.228 RESID 89 (E): N 120.500 120.500 120.152 0.348 RESID 89 (E): HA 3.853 3.853 3.964 -0.111 RESID 89 (E): CA 60.497 60.497 59.175 1.322 RESID 89 (E): CB 29.511 29.511 29.310 0.201 RESID 89 (E): H 8.709 8.709 8.674 0.035 RESID 90 (A): N 123.117 123.117 121.835 1.282 RESID 90 (A): HA 4.038 4.038 4.052 -0.014 RESID 90 (A): CA 55.001 55.001 54.789 0.212 RESID 90 (A): CB 17.948 17.948 18.072 -0.124 RESID 90 (A): H 8.158 8.158 7.928 0.230 RESID 91 (A): N 122.919 122.919 121.683 1.236 RESID 91 (A): HA 3.951 3.951 4.292 -0.341 RESID 91 (A): CA 55.279 55.279 54.495 0.784 RESID 91 (A): CB 17.666 17.666 18.494 -0.828 RESID 91 (A): H 7.841 7.841 8.187 -0.346 RESID 92 (L): N 119.956 119.956 119.611 0.345 RESID 92 (L): HA 4.047 4.047 4.129 -0.082 RESID 92 (L): CA 58.459 58.459 58.209 0.250 RESID 92 (L): CB 42.159 42.159 41.778 0.381 RESID 92 (L): H 8.091 8.091 8.426 -0.335 RESID 93 (A): N 120.763 120.763 121.205 -0.442 RESID 93 (A): HA 4.130 4.130 4.115 0.015 RESID 93 (A): CA 55.404 55.404 55.371 0.033 RESID 93 (A): CB 17.870 17.870 18.121 -0.251 RESID 93 (A): H 7.774 7.774 7.902 -0.128 RESID 94 (T): N 117.510 117.510 116.835 0.675 RESID 94 (T): HA 4.234 4.234 3.996 0.238 RESID 94 (T): CA 67.364 67.364 68.205 -0.841 RESID 94 (T): CB 68.779 68.779 68.783 -0.004 RESID 94 (T): H 8.188 8.188 7.814 0.374 RESID 95 (G): N 110.009 110.009 109.507 0.502 RESID 95 (G): CA 48.150 48.150 46.593 1.557 RESID 95 (G): H 8.547 8.547 8.724 -0.177 RESID 96 (D): N 121.634 121.634 122.978 -1.344 RESID 96 (D): HA 4.268 4.268 4.373 -0.105 RESID 96 (D): CA 57.936 57.936 57.034 0.902 RESID 96 (D): CB 40.640 40.640 40.697 -0.057 RESID 96 (D): H 8.548 8.548 8.315 0.233 RESID 97 (L): N 122.599 122.599 119.498 3.101 RESID 97 (L): HA 4.008 4.008 4.069 -0.061 RESID 97 (L): CA 58.442 58.442 57.754 0.688 RESID 97 (L): CB 41.929 41.929 42.238 -0.309 RESID 97 (L): H 7.618 7.618 7.617 0.001 RESID 98 (L): N 119.913 119.913 117.522 2.391 RESID 98 (L): HA 4.031 4.031 4.130 -0.099 RESID 98 (L): CA 57.808 57.808 58.083 -0.275 RESID 98 (L): CB 42.361 42.361 41.239 1.122 RESID 98 (L): H 8.224 8.224 7.788 0.436 RESID 99 (L): N 118.616 118.616 120.963 -2.347 RESID 99 (L): HA 3.975 3.975 3.861 0.114 RESID 99 (L): CA 58.069 58.069 58.022 0.047 RESID 99 (L): CB 42.165 42.165 41.628 0.537 RESID 99 (L): H 8.359 8.359 8.637 -0.278 RESID 100 (K): N 118.988 118.988 118.833 0.155 RESID 100 (K): HA 3.884 3.884 3.964 -0.080 RESID 100 (K): CA 60.267 60.267 60.008 0.259 RESID 100 (K): CB 32.171 32.171 32.062 0.109 RESID 100 (K): H 7.566 7.566 7.695 -0.129 RESID 101 (D): N 121.591 121.591 120.916 0.675 RESID 101 (D): HA 4.397 4.397 4.511 -0.114 RESID 101 (D): CA 57.696 57.696 56.601 1.095 RESID 101 (D): CB 40.405 40.405 40.797 -0.392 RESID 101 (D): H 7.743 7.743 7.694 0.049 RESID 102 (L): N 123.215 123.215 120.175 3.040 RESID 102 (L): HA 3.850 3.850 3.869 -0.019 RESID 102 (L): CA 59.841 59.841 58.125 1.716 RESID 102 (L): CB 42.572 42.572 41.730 0.842 RESID 102 (L): H 8.760 8.760 8.400 0.360 RESID 103 (K): N 119.648 119.648 118.022 1.626 RESID 103 (K): HA 4.068 4.068 4.115 -0.047 RESID 103 (K): CA 58.792 58.792 59.145 -0.353 RESID 103 (K): CB 31.132 31.132 31.894 -0.762 RESID 103 (K): H 8.883 8.883 7.878 1.005 RESID 104 (A): N 122.844 122.844 122.528 0.316 RESID 104 (A): HA 4.160 4.160 4.166 -0.006 RESID 104 (A): CA 55.300 55.300 54.750 0.550 RESID 104 (A): CB 18.020 18.020 18.272 -0.252 RESID 104 (A): H 7.721 7.721 7.744 -0.023 RESID 105 (L): N 120.380 120.380 118.793 1.587 RESID 105 (L): HA 3.992 3.992 4.014 -0.022 RESID 105 (L): CA 58.186 58.186 58.290 -0.104 RESID 105 (L): CB 42.804 42.804 41.075 1.729 RESID 105 (L): H 7.762 7.762 8.300 -0.538 RESID 106 (Q): N 118.781 118.781 119.585 -0.804 RESID 106 (Q): HA 3.585 3.585 3.912 -0.327 RESID 106 (Q): CA 59.977 59.977 59.653 0.324 RESID 106 (Q): CB 29.627 29.627 28.512 1.115 RESID 106 (Q): H 8.658 8.658 8.115 0.543 RESID 107 (K): N 118.977 118.977 119.676 -0.699 RESID 107 (K): HA 3.948 3.948 4.094 -0.146 RESID 107 (K): CA 59.495 59.495 59.708 -0.213 RESID 107 (K): CB 32.423 32.423 32.129 0.294 RESID 107 (K): H 7.786 7.786 7.764 0.022 RESID 108 (R): N 117.470 117.470 120.356 -2.886 RESID 108 (R): HA 4.003 4.003 4.085 -0.082 RESID 108 (R): CA 59.582 59.582 59.422 0.160 RESID 108 (R): CB 31.628 31.628 30.005 1.623 RESID 108 (R): H 7.469 7.469 7.646 -0.177 RESID 109 (V): N 117.865 117.865 119.918 -2.053 RESID 109 (V): HA 3.482 3.482 3.691 -0.209 RESID 109 (V): CA 66.611 66.611 66.566 0.045 RESID 109 (V): CB 32.211 32.211 31.649 0.562 RESID 109 (V): H 8.084 8.084 8.367 -0.283 RESID 110 (Q): N 119.617 119.617 118.589 1.028 RESID 110 (Q): HA 3.876 3.876 4.062 -0.186 RESID 110 (Q): CA 59.234 59.234 58.678 0.556 RESID 110 (Q): CB 29.024 29.024 28.601 0.423 RESID 110 (Q): H 8.512 8.512 8.415 0.097 RESID 111 (D): N 117.490 117.490 118.513 -1.023 RESID 111 (D): HA 4.491 4.491 4.637 -0.146 RESID 111 (D): CA 55.281 55.281 55.610 -0.329 RESID 111 (D): CB 40.835 40.835 40.727 0.108 RESID 111 (D): H 8.194 8.194 8.285 -0.091 RESID 112 (S): N 116.625 116.625 114.147 2.478 RESID 112 (S): HA 4.288 4.288 4.244 0.044 RESID 112 (S): CA 59.770 59.770 60.627 -0.857 RESID 112 (S): CB 63.990 63.990 63.478 0.512 RESID 112 (S): H 7.479 7.479 7.832 -0.353 N HA C CA CB H RESID 20 (A): 1.014 0.231 ----- -0.249 1.141 -0.253 RESID 21 (T): -1.293 0.215 ----- -0.167 1.325 -0.070 RESID 22 (Q): 1.829 0.132 ----- -0.675 0.013 0.399 RESID 23 (R): -0.655 0.027 ----- -0.558 -0.281 0.370 RESID 24 (F): 2.262 ----- ----- ----- ----- 0.642 RESID 25 (H): ----- -0.158 ----- 1.312 -0.841 ----- RESID 26 (E): -1.904 -0.107 ----- -0.516 -0.052 -0.471 RESID 27 (I): 4.944 0.196 ----- -1.039 -0.553 0.059 RESID 28 (E): 1.200 -0.156 ----- 0.480 0.657 0.611 RESID 29 (K): -0.986 -0.130 ----- 0.334 0.099 -0.441 RESID 30 (F): 2.443 0.163 ----- -0.825 0.504 0.046 RESID 31 (L): 1.220 -0.362 ----- -0.908 0.677 0.316 RESID 32 (L): 5.089 -0.279 ----- 0.309 1.229 0.002 RESID 33 (H): -0.443 0.024 ----- -0.612 -0.542 -0.801 RESID 34 (I): -1.152 -0.017 ----- -1.349 -0.661 -0.231 RESID 35 (T): 1.320 0.186 ----- 0.792 0.102 -0.153 RESID 36 (H): -2.067 0.187 ----- -0.909 -0.642 -0.654 RESID 37 (E): 0.537 0.003 ----- 0.348 0.512 -0.463 RESID 38 (V): 2.979 -0.239 ----- 1.489 0.310 0.658 RESID 39 (D): 0.260 -0.163 ----- -0.356 -0.216 0.387 RESID 40 (D): -1.309 0.087 ----- 0.014 0.032 -0.045 RESID 41 (L): 6.650 0.037 ----- -0.416 1.084 -0.313 RESID 42 (E): -2.074 -0.095 ----- -0.079 0.393 -0.198 RESID 43 (K): 1.880 -0.156 ----- 1.984 0.985 -0.035 RESID 44 (T): -1.662 -0.130 ----- -0.564 0.106 0.628 RESID 45 (G): 3.179 ----- ----- 0.952 ----- 0.483 RESID 46 (N): 0.193 0.152 ----- 0.624 2.416 -0.400 RESID 47 (K): 7.773 -0.076 ----- 0.803 -0.047 0.236 RESID 48 (D): 6.838 -0.343 ----- 3.515 -0.725 0.063 RESID 49 (E): 1.311 0.190 ----- ----- ----- -0.685 RESID 50 (K): 0.003 -0.289 ----- 0.252 1.234 -0.541 RESID 51 (A): -1.957 -0.007 ----- 0.234 -0.093 -0.736 RESID 52 (R): 0.627 1.756 ----- 1.678 0.304 0.163 RESID 53 (L): 0.113 -0.245 ----- 0.259 1.188 0.004 RESID 54 (L): -2.718 0.187 ----- 0.463 -0.117 -0.049 RESID 55 (R): 3.167 -0.005 ----- 1.149 0.261 0.051 RESID 56 (E): -1.519 -0.072 ----- 0.032 0.294 0.649 RESID 57 (L): 2.781 -0.128 ----- 0.204 0.810 0.514 RESID 58 (T): 0.460 0.444 ----- 0.637 0.641 0.303 RESID 59 (V): 2.645 0.133 ----- 0.104 ----- -0.480 RESID 60 (S): 2.473 3.102 ----- 2.612 ----- 0.151 RESID 61 (E): 3.390 -0.137 ----- 1.326 0.148 0.383 RESID 62 (A): -1.356 0.056 ----- 0.207 -0.315 0.225 RESID 63 (F): 1.951 0.091 ----- 2.600 1.790 0.713 RESID 64 (I): 2.905 0.197 ----- 1.867 2.051 0.716 RESID 65 (E): 0.946 0.586 ----- -0.506 0.342 1.113 RESID 66 (G): 0.988 ----- ----- 0.352 ----- -0.179 RESID 67 (S): 0.783 -0.101 ----- 0.634 0.418 -0.588 RESID 68 (R): 0.525 -0.286 ----- 2.014 1.266 0.191 RESID 69 (G): 17.432 ----- ----- 0.643 ----- -0.128 RESID 70 (Y): -0.340 -0.049 ----- -0.717 -0.765 -0.146 RESID 71 (F): -0.094 -0.269 ----- -0.013 0.808 0.431 RESID 72 (Q): -2.412 -0.195 ----- 0.950 0.837 0.582 RESID 73 (R): 0.102 -0.172 ----- 1.041 0.130 0.009 RESID 74 (E): 0.581 -0.254 ----- -0.223 0.721 -0.227 RESID 75 (L): -3.536 -0.120 ----- -0.629 0.252 -0.019 RESID 76 (K): 1.089 -0.095 ----- -0.127 0.406 -0.579 RESID 77 (R): -0.001 0.033 ----- -1.027 1.403 -0.209 RESID 78 (T): 4.656 0.342 ----- -1.653 0.992 0.424 RESID 79 (D): 0.789 -0.159 ----- -1.427 -1.302 -0.069 RESID 80 (L): 3.189 -0.845 ----- 1.375 -2.041 -0.327 RESID 81 (D): 3.622 -0.355 ----- 1.423 -1.673 0.717 RESID 82 (L): 0.700 -0.356 ----- 1.183 0.159 0.011 RESID 83 (L): -1.357 0.110 ----- -0.213 0.770 0.240 RESID 84 (E): 1.740 0.097 ----- -1.270 0.935 -0.840 RESID 85 (K): -0.355 -0.047 ----- 1.325 0.535 -0.016 RESID 86 (F): -0.883 0.120 ----- 0.012 0.328 -0.388 RESID 87 (N): 0.771 -0.004 ----- 0.552 -0.010 0.877 RESID 88 (F): 2.700 0.912 ----- 1.534 0.717 1.228 RESID 89 (E): 0.348 -0.111 ----- 1.322 0.201 0.035 RESID 90 (A): 1.282 -0.014 ----- 0.212 -0.124 0.230 RESID 91 (A): 1.236 -0.341 ----- 0.784 -0.828 -0.346 RESID 92 (L): 0.345 -0.082 ----- 0.250 0.381 -0.335 RESID 93 (A): -0.442 0.015 ----- 0.033 -0.251 -0.128 RESID 94 (T): 0.675 0.238 ----- -0.841 -0.004 0.374 RESID 95 (G): 0.502 ----- ----- 1.557 ----- -0.177 RESID 96 (D): -1.344 -0.105 ----- 0.902 -0.057 0.233 RESID 97 (L): 3.101 -0.061 ----- 0.688 -0.309 0.001 RESID 98 (L): 2.391 -0.099 ----- -0.275 1.122 0.436 RESID 99 (L): -2.347 0.114 ----- 0.047 0.537 -0.278 RESID 100 (K): 0.155 -0.080 ----- 0.259 0.109 -0.129 RESID 101 (D): 0.675 -0.114 ----- 1.095 -0.392 0.049 RESID 102 (L): 3.040 -0.019 ----- 1.716 0.842 0.360 RESID 103 (K): 1.626 -0.047 ----- -0.353 -0.762 1.005 RESID 104 (A): 0.316 -0.006 ----- 0.550 -0.252 -0.023 RESID 105 (L): 1.587 -0.022 ----- -0.104 1.729 -0.538 RESID 106 (Q): -0.804 -0.327 ----- 0.324 1.115 0.543 RESID 107 (K): -0.699 -0.146 ----- -0.213 0.294 0.022 RESID 108 (R): -2.886 -0.082 ----- 0.160 1.623 -0.177 RESID 109 (V): -2.053 -0.209 ----- 0.045 0.562 -0.283 RESID 110 (Q): 1.028 -0.186 ----- 0.556 0.423 0.097 RESID 111 (D): -1.023 -0.146 ----- -0.329 0.108 -0.091 RESID 112 (S): 2.478 0.044 ----- -0.857 0.512 -0.353 DATA CS_STAT_INFO N RMS: 2.928 ppm Count: 92 Average Difference: -1.013 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 97 Average Difference: -0.022 +/- 0.423 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: 1.023 ppm Count: 92 Average Difference: -0.308 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 86 Average Difference: -0.325 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 92 Average Difference: -0.048 +/- 0.437 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.126 0.096 RESID 19 (T): CA 63.013 63.013 65.624 -2.611 RESID 19 (T): CB 69.504 69.504 68.960 0.544 RESID 20 (A): N 125.065 125.065 124.013 1.052 RESID 20 (A): HA 4.150 4.150 3.971 0.179 RESID 20 (A): CA 54.956 54.956 54.798 0.158 RESID 20 (A): CB 18.997 18.997 18.048 0.949 RESID 20 (A): H 8.404 8.404 8.389 0.015 RESID 21 (T): N 109.840 109.840 111.309 -1.469 RESID 21 (T): HA 4.235 4.235 3.979 0.256 RESID 21 (T): CA 64.668 64.668 65.054 -0.386 RESID 21 (T): CB 68.923 68.923 67.371 1.552 RESID 21 (T): H 7.910 7.910 8.364 -0.454 RESID 22 (Q): N 122.037 122.037 119.563 2.474 RESID 22 (Q): HA 4.051 4.051 4.187 -0.136 RESID 22 (Q): CA 58.164 58.164 58.538 -0.373 RESID 22 (Q): CB 28.557 28.557 28.595 -0.038 RESID 22 (Q): H 7.953 7.953 7.688 0.265 RESID 23 (R): N 118.944 118.944 119.352 -0.408 RESID 23 (R): HA 4.106 4.106 4.079 0.027 RESID 23 (R): CA 58.092 58.092 58.614 -0.522 RESID 23 (R): CB 30.147 30.147 30.449 -0.302 RESID 23 (R): H 7.922 7.922 7.540 0.382 RESID 24 (F): N 116.543 116.543 115.201 1.342 RESID 24 (F): H 8.276 8.276 7.649 0.627 RESID 25 (H): HA 4.495 4.495 4.668 -0.173 RESID 25 (H): CA 60.020 60.020 58.069 1.951 RESID 25 (H): CB 30.052 30.052 30.744 -0.692 RESID 26 (E): N 118.298 118.298 118.897 -0.599 RESID 26 (E): HA 3.990 3.990 4.058 -0.068 RESID 26 (E): CA 59.378 59.378 59.995 -0.617 RESID 26 (E): CB 29.312 29.312 29.332 -0.020 RESID 26 (E): H 8.148 8.148 8.619 -0.471 RESID 27 (I): N 121.761 121.761 117.191 4.570 RESID 27 (I): HA 3.964 3.964 3.809 0.155 RESID 27 (I): CA 63.463 63.463 63.309 0.154 RESID 27 (I): CB 37.250 37.250 36.914 0.336 RESID 27 (I): H 8.165 8.165 8.157 0.008 RESID 28 (E): N 122.042 122.042 121.165 0.877 RESID 28 (E): HA 3.837 3.837 4.021 -0.184 RESID 28 (E): CA 60.628 60.628 60.287 0.341 RESID 28 (E): CB 30.006 30.006 29.489 0.517 RESID 28 (E): H 8.541 8.541 7.901 0.640 RESID 29 (K): N 117.967 117.967 119.130 -1.163 RESID 29 (K): HA 3.942 3.942 4.152 -0.210 RESID 29 (K): CA 59.741 59.741 59.513 0.228 RESID 29 (K): CB 32.452 32.452 32.301 0.151 RESID 29 (K): H 7.517 7.517 7.885 -0.368 RESID 30 (F): N 122.144 122.144 120.724 1.420 RESID 30 (F): HA 4.429 4.429 4.283 0.146 RESID 30 (F): CA 60.787 60.787 61.456 -0.670 RESID 30 (F): CB 39.211 39.211 38.770 0.441 RESID 30 (F): H 8.066 8.066 8.024 0.042 RESID 31 (L): N 119.404 119.404 120.038 -0.634 RESID 31 (L): HA 3.734 3.734 4.014 -0.280 RESID 31 (L): CA 57.764 57.764 58.882 -1.118 RESID 31 (L): CB 41.436 41.436 41.620 -0.184 RESID 31 (L): H 8.739 8.739 8.543 0.196 RESID 32 (L): N 121.073 121.073 117.939 3.134 RESID 32 (L): HA 3.960 3.960 4.175 -0.215 RESID 32 (L): CA 58.332 58.332 58.302 0.030 RESID 32 (L): CB 41.962 41.962 41.266 0.696 RESID 32 (L): H 7.736 7.736 7.797 -0.061 RESID 33 (H): N 118.629 118.629 119.754 -1.125 RESID 33 (H): HA 4.346 4.346 4.371 -0.025 RESID 33 (H): CA 59.645 59.645 60.093 -0.447 RESID 33 (H): CB 30.301 30.301 30.415 -0.114 RESID 33 (H): H 7.681 7.681 8.339 -0.658 RESID 34 (I): N 118.602 118.602 120.241 -1.639 RESID 34 (I): HA 3.805 3.805 3.835 -0.030 RESID 34 (I): CA 63.507 63.507 65.262 -1.755 RESID 34 (I): CB 37.445 37.445 37.966 -0.521 RESID 34 (I): H 8.502 8.502 8.659 -0.157 RESID 35 (T): N 117.776 117.776 116.050 1.726 RESID 35 (T): HA 4.116 4.116 3.935 0.181 RESID 35 (T): CA 68.694 68.694 67.709 0.985 RESID 35 (T): CB 68.694 68.694 68.452 0.242 RESID 35 (T): H 7.726 7.726 7.873 -0.147 RESID 36 (H): N 118.130 118.130 121.100 -2.970 RESID 36 (H): HA 4.401 4.401 4.161 0.240 RESID 36 (H): CA 58.786 58.786 58.953 -0.167 RESID 36 (H): CB 29.070 29.070 29.907 -0.837 RESID 36 (H): H 7.177 7.177 7.840 -0.663 RESID 37 (E): N 119.301 119.301 118.634 0.667 RESID 37 (E): HA 4.050 4.050 4.038 0.012 RESID 37 (E): CA 59.557 59.557 59.561 -0.004 RESID 37 (E): CB 30.056 30.056 29.531 0.525 RESID 37 (E): H 7.335 7.335 7.857 -0.522 RESID 38 (V): N 122.744 122.744 119.561 3.183 RESID 38 (V): HA 3.422 3.422 3.625 -0.203 RESID 38 (V): CA 67.049 67.049 66.614 0.435 RESID 38 (V): CB 31.373 31.373 31.647 -0.274 RESID 38 (V): H 8.385 8.385 7.815 0.570 RESID 39 (D): N 120.471 120.471 120.058 0.413 RESID 39 (D): HA 4.147 4.147 4.359 -0.212 RESID 39 (D): CA 57.726 57.726 57.953 -0.227 RESID 39 (D): CB 40.387 40.387 40.347 0.040 RESID 39 (D): H 8.054 8.054 7.793 0.261 RESID 40 (D): N 118.541 118.541 120.330 -1.789 RESID 40 (D): HA 4.420 4.420 4.415 0.005 RESID 40 (D): CA 57.487 57.487 57.688 -0.201 RESID 40 (D): CB 41.174 41.174 41.332 -0.158 RESID 40 (D): H 7.587 7.587 7.934 -0.347 RESID 41 (L): N 123.241 123.241 116.771 6.470 RESID 41 (L): HA 4.168 4.168 4.275 -0.107 RESID 41 (L): CA 57.707 57.707 57.635 0.072 RESID 41 (L): CB 41.909 41.909 41.422 0.487 RESID 41 (L): H 8.032 8.032 8.259 -0.227 RESID 42 (E): N 117.508 117.508 118.925 -1.417 RESID 42 (E): HA 3.920 3.920 4.040 -0.120 RESID 42 (E): CA 59.082 59.082 59.031 0.052 RESID 42 (E): CB 29.863 29.863 29.786 0.077 RESID 42 (E): H 8.010 8.010 8.440 -0.430 RESID 43 (K): N 117.032 117.032 116.058 0.974 RESID 43 (K): HA 4.243 4.243 4.286 -0.043 RESID 43 (K): CA 58.251 58.251 57.675 0.577 RESID 43 (K): CB 33.507 33.507 32.362 1.145 RESID 43 (K): H 7.596 7.596 7.679 -0.083 RESID 44 (T): N 110.288 110.288 114.173 -3.885 RESID 44 (T): HA 4.271 4.271 4.278 -0.007 RESID 44 (T): CA 62.820 62.820 63.932 -1.113 RESID 44 (T): CB 70.733 70.733 70.163 0.570 RESID 44 (T): H 8.227 8.227 7.578 0.649 RESID 45 (G): N 112.257 112.257 108.017 4.240 RESID 45 (G): CA 46.661 46.661 45.513 1.148 RESID 45 (G): H 8.727 8.727 7.781 0.946 RESID 46 (N): N 118.416 118.416 117.237 1.179 RESID 46 (N): HA 4.469 4.469 4.380 0.089 RESID 46 (N): CA 54.297 54.297 53.586 0.711 RESID 46 (N): CB 39.110 39.110 36.201 2.909 RESID 46 (N): H 7.716 7.716 8.171 -0.455 RESID 47 (K): N 126.481 126.481 117.883 8.598 RESID 47 (K): HA 3.988 3.988 4.078 -0.090 RESID 47 (K): CA 59.191 59.191 58.514 0.677 RESID 47 (K): CB 32.513 32.513 32.386 0.127 RESID 47 (K): H 8.770 8.770 8.476 0.294 RESID 48 (D): N 121.710 121.710 115.004 6.706 RESID 48 (D): HA 4.467 4.467 4.808 -0.341 RESID 48 (D): CA 57.635 57.635 54.523 3.112 RESID 48 (D): CB 40.444 40.444 41.213 -0.769 RESID 48 (D): H 8.229 8.229 8.044 0.185 RESID 49 (E): N 121.695 121.695 121.390 0.305 RESID 49 (E): HA 4.357 4.357 4.137 0.220 RESID 49 (E): H 8.048 8.048 8.546 -0.498 RESID 50 (K): N 120.099 120.099 119.404 0.695 RESID 50 (K): HA 3.651 3.651 4.023 -0.372 RESID 50 (K): CA 60.837 60.837 59.650 1.187 RESID 50 (K): CB 32.967 32.967 32.025 0.942 RESID 50 (K): H 7.975 7.975 8.428 -0.453 RESID 51 (A): N 118.238 118.238 120.660 -2.422 RESID 51 (A): HA 3.989 3.989 4.145 -0.156 RESID 51 (A): CA 55.393 55.393 54.934 0.459 RESID 51 (A): CB 18.212 18.212 18.195 0.017 RESID 51 (A): H 7.614 7.614 8.178 -0.564 RESID 52 (R): N 120.311 120.311 119.192 1.119 RESID 52 (R): HA 5.891 5.891 4.083 1.808 RESID 52 (R): CA 60.050 60.050 59.223 0.827 RESID 52 (R): CB 30.411 30.411 30.517 -0.106 RESID 52 (R): H 7.883 7.883 7.956 -0.073 RESID 53 (L): N 119.541 119.541 119.043 0.498 RESID 53 (L): HA 3.946 3.946 4.189 -0.243 RESID 53 (L): CA 58.489 58.489 58.110 0.379 RESID 53 (L): CB 42.442 42.442 41.438 1.004 RESID 53 (L): H 8.553 8.553 8.424 0.129 RESID 54 (L): N 117.789 117.789 120.348 -2.559 RESID 54 (L): HA 4.065 4.065 3.859 0.206 RESID 54 (L): CA 58.642 58.642 58.097 0.545 RESID 54 (L): CB 41.319 41.319 41.416 -0.097 RESID 54 (L): H 8.341 8.341 8.096 0.245 RESID 55 (R): N 121.176 121.176 119.140 2.036 RESID 55 (R): HA 4.068 4.068 4.024 0.044 RESID 55 (R): CA 60.325 60.325 58.873 1.452 RESID 55 (R): CB 30.070 30.070 29.930 0.140 RESID 55 (R): H 7.864 7.864 7.933 -0.069 RESID 56 (E): N 119.256 119.256 120.691 -1.435 RESID 56 (E): HA 4.060 4.060 4.087 -0.027 RESID 56 (E): CA 59.894 59.894 59.812 0.083 RESID 56 (E): CB 29.901 29.901 29.648 0.253 RESID 56 (E): H 8.390 8.390 7.764 0.626 RESID 57 (L): N 120.312 120.312 117.086 3.226 RESID 57 (L): HA 4.128 4.128 4.248 -0.120 RESID 57 (L): CA 58.621 58.621 58.357 0.264 RESID 57 (L): CB 42.229 42.229 41.434 0.795 RESID 57 (L): H 8.802 8.802 8.131 0.671 RESID 58 (T): N 117.791 117.791 117.533 0.258 RESID 58 (T): HA 4.341 4.341 4.189 0.152 RESID 58 (T): CA 67.542 67.542 65.906 1.636 RESID 58 (T): CB 69.157 69.157 68.304 0.853 RESID 58 (T): H 8.182 8.182 7.909 0.273 RESID 59 (V): N 123.554 123.554 120.977 2.577 RESID 59 (V): HA 3.723 3.723 3.600 0.123 RESID 59 (V): CA 66.855 66.855 66.762 0.093 RESID 59 (V): H 7.978 7.978 8.468 -0.490 RESID 60 (S): N 116.859 116.859 114.569 2.290 RESID 60 (S): HA 4.155 4.155 1.935 2.220 RESID 60 (S): CA 63.412 63.412 61.327 2.085 RESID 60 (S): H 7.715 7.715 7.654 0.061 RESID 61 (E): N 124.072 124.072 120.464 3.608 RESID 61 (E): HA 3.626 3.626 3.762 -0.136 RESID 61 (E): CA 60.502 60.502 59.163 1.339 RESID 61 (E): CB 29.794 29.794 29.430 0.364 RESID 61 (E): H 8.517 8.517 8.200 0.317 RESID 62 (A): N 120.467 120.467 122.100 -1.633 RESID 62 (A): HA 4.149 4.149 4.083 0.066 RESID 62 (A): CA 55.226 55.226 55.004 0.222 RESID 62 (A): CB 17.845 17.845 18.190 -0.345 RESID 62 (A): H 7.853 7.853 7.563 0.290 RESID 63 (F): N 119.936 119.936 117.163 2.773 RESID 63 (F): HA 4.265 4.265 4.238 0.027 RESID 63 (F): CA 61.536 61.536 58.667 2.869 RESID 63 (F): CB 39.192 39.192 37.566 1.626 RESID 63 (F): H 7.946 7.946 7.083 0.863 RESID 64 (I): N 122.630 122.630 120.161 2.469 RESID 64 (I): HA 3.620 3.620 3.515 0.105 RESID 64 (I): CA 66.358 66.358 63.712 2.646 RESID 64 (I): CB 38.381 38.381 36.590 1.791 RESID 64 (I): H 8.595 8.595 8.266 0.329 RESID 65 (E): N 120.257 120.257 119.344 0.913 RESID 65 (E): HA 4.589 4.589 3.978 0.611 RESID 65 (E): CA 59.356 59.356 59.707 -0.351 RESID 65 (E): CB 29.601 29.601 29.290 0.312 RESID 65 (E): H 9.078 9.078 8.030 1.048 RESID 66 (G): N 108.368 108.368 107.070 1.298 RESID 66 (G): CA 47.153 47.153 46.574 0.579 RESID 66 (G): H 8.379 8.379 8.015 0.364 RESID 67 (S): N 119.358 119.358 117.834 1.524 RESID 67 (S): HA 3.988 3.988 4.052 -0.064 RESID 67 (S): CA 62.501 62.501 61.263 1.238 RESID 67 (S): CB 63.441 63.441 63.126 0.315 RESID 67 (S): H 7.694 7.694 8.182 -0.488 RESID 68 (R): N 121.212 121.212 119.311 1.901 RESID 68 (R): HA 3.908 3.908 4.208 -0.300 RESID 68 (R): CA 61.041 61.041 58.831 2.211 RESID 68 (R): CB 30.757 30.757 29.647 1.110 RESID 68 (R): H 8.684 8.684 8.391 0.293 RESID 69 (G): N 124.556 124.556 107.192 17.364 RESID 69 (G): CA 47.263 47.263 46.632 0.631 RESID 69 (G): H 8.068 8.068 8.280 -0.212 RESID 70 (Y): N 123.123 123.123 123.404 -0.281 RESID 70 (Y): HA 4.069 4.069 4.126 -0.057 RESID 70 (Y): CA 60.820 60.820 61.308 -0.488 RESID 70 (Y): CB 37.747 37.747 38.461 -0.713 RESID 70 (Y): H 7.337 7.337 7.504 -0.167 RESID 71 (F): N 117.809 117.809 118.307 -0.498 RESID 71 (F): HA 3.667 3.667 4.072 -0.405 RESID 71 (F): CA 60.489 60.489 60.157 0.332 RESID 71 (F): CB 38.749 38.749 37.823 0.926 RESID 71 (F): H 7.965 7.965 7.553 0.412 RESID 72 (Q): N 115.519 115.519 117.911 -2.392 RESID 72 (Q): HA 3.858 3.858 4.045 -0.187 RESID 72 (Q): CA 59.608 59.608 58.818 0.790 RESID 72 (Q): CB 28.996 28.996 28.547 0.449 RESID 72 (Q): H 8.522 8.522 7.991 0.531 RESID 73 (R): N 118.947 118.947 118.713 0.234 RESID 73 (R): HA 3.872 3.872 4.084 -0.212 RESID 73 (R): CA 59.921 59.921 58.391 1.530 RESID 73 (R): CB 30.086 30.086 29.829 0.257 RESID 73 (R): H 7.677 7.677 7.535 0.142 RESID 74 (E): N 121.204 121.204 120.981 0.223 RESID 74 (E): HA 3.682 3.682 3.909 -0.227 RESID 74 (E): CA 58.934 58.934 59.168 -0.234 RESID 74 (E): CB 29.693 29.693 28.893 0.800 RESID 74 (E): H 7.897 7.897 8.258 -0.361 RESID 75 (L): N 115.348 115.348 118.444 -3.096 RESID 75 (L): HA 4.060 4.060 4.180 -0.120 RESID 75 (L): CA 56.894 56.894 57.658 -0.764 RESID 75 (L): CB 42.330 42.330 42.078 0.252 RESID 75 (L): H 7.746 7.746 7.741 0.005 RESID 76 (K): N 117.429 117.429 115.976 1.453 RESID 76 (K): HA 4.200 4.200 4.318 -0.118 RESID 76 (K): CA 56.608 56.608 56.531 0.078 RESID 76 (K): CB 32.883 32.883 32.526 0.357 RESID 76 (K): H 7.233 7.233 7.811 -0.578 RESID 77 (R): N 120.555 120.555 121.005 -0.450 RESID 77 (R): HA 4.126 4.126 4.061 0.065 RESID 77 (R): CA 57.699 57.699 58.661 -0.962 RESID 77 (R): CB 31.798 31.798 30.465 1.333 RESID 77 (R): H 7.701 7.701 7.984 -0.283 RESID 78 (T): N 111.768 111.768 107.060 4.708 RESID 78 (T): HA 4.414 4.414 4.121 0.293 RESID 78 (T): CA 62.557 62.557 64.330 -1.773 RESID 78 (T): CB 69.221 69.221 67.590 1.631 RESID 78 (T): H 8.638 8.638 8.343 0.295 RESID 79 (D): N 120.616 120.616 120.159 0.457 RESID 79 (D): HA 4.632 4.632 4.832 -0.200 RESID 79 (D): CA 52.962 52.962 54.606 -1.644 RESID 79 (D): CB 40.246 40.246 41.723 -1.477 RESID 79 (D): H 8.465 8.465 8.505 -0.040 RESID 80 (L): N 120.063 120.063 117.251 2.812 RESID 80 (L): HA 4.245 4.245 5.070 -0.825 RESID 80 (L): CA 55.212 55.212 53.688 1.524 RESID 80 (L): CB 43.795 43.795 45.830 -2.035 RESID 80 (L): H 7.157 7.157 7.481 -0.324 RESID 81 (D): N 125.396 125.396 122.274 3.122 RESID 81 (D): HA 4.569 4.569 4.918 -0.349 RESID 81 (D): CA 53.977 53.977 52.811 1.166 RESID 81 (D): CB 42.800 42.800 44.429 -1.629 RESID 81 (D): H 8.926 8.926 8.270 0.656 RESID 82 (L): N 122.508 122.508 121.618 0.890 RESID 82 (L): HA 3.838 3.838 4.152 -0.314 RESID 82 (L): CA 58.821 58.821 57.599 1.222 RESID 82 (L): CB 42.195 42.195 42.241 -0.046 RESID 82 (L): H 8.281 8.281 8.297 -0.016 RESID 83 (L): N 119.413 119.413 120.939 -1.526 RESID 83 (L): HA 4.072 4.072 4.170 -0.098 RESID 83 (L): CA 58.028 58.028 58.353 -0.325 RESID 83 (L): CB 41.351 41.351 40.630 0.721 RESID 83 (L): H 8.149 8.149 8.022 0.127 RESID 84 (E): N 119.941 119.941 118.128 1.813 RESID 84 (E): HA 3.846 3.846 3.802 0.044 RESID 84 (E): CA 58.523 58.523 59.501 -0.978 RESID 84 (E): CB 30.212 30.212 29.120 1.092 RESID 84 (E): H 7.725 7.725 8.488 -0.763 RESID 85 (K): N 119.400 119.400 120.104 -0.704 RESID 85 (K): HA 3.801 3.801 3.764 0.037 RESID 85 (K): CA 60.820 60.820 59.080 1.740 RESID 85 (K): CB 32.915 32.915 32.127 0.788 RESID 85 (K): H 8.117 8.117 8.138 -0.021 RESID 86 (F): N 117.969 117.969 118.877 -0.908 RESID 86 (F): HA 4.289 4.289 4.097 0.192 RESID 86 (F): CA 60.869 60.869 61.583 -0.714 RESID 86 (F): CB 38.755 38.755 38.731 0.024 RESID 86 (F): H 7.975 7.975 8.155 -0.180 RESID 87 (N): N 118.904 118.904 118.035 0.869 RESID 87 (N): HA 4.361 4.361 4.386 -0.025 RESID 87 (N): CA 56.268 56.268 56.146 0.122 RESID 87 (N): CB 38.098 38.098 38.390 -0.292 RESID 87 (N): H 8.259 8.259 7.348 0.911 RESID 88 (F): N 121.068 121.068 117.946 3.122 RESID 88 (F): HA 4.266 4.266 3.517 0.749 RESID 88 (F): CA 59.787 59.787 58.122 1.665 RESID 88 (F): CB 38.030 38.030 37.442 0.588 RESID 88 (F): H 8.618 8.618 7.423 1.195 RESID 89 (E): N 120.500 120.500 120.684 -0.184 RESID 89 (E): HA 3.853 3.853 3.995 -0.142 RESID 89 (E): CA 60.497 60.497 59.178 1.319 RESID 89 (E): CB 29.511 29.511 28.197 1.314 RESID 89 (E): H 8.709 8.709 8.707 0.002 RESID 90 (A): N 123.117 123.117 122.010 1.107 RESID 90 (A): HA 4.038 4.038 4.166 -0.128 RESID 90 (A): CA 55.001 55.001 54.718 0.283 RESID 90 (A): CB 17.948 17.948 18.047 -0.099 RESID 90 (A): H 8.158 8.158 7.969 0.189 RESID 91 (A): N 122.919 122.919 121.216 1.703 RESID 91 (A): HA 3.951 3.951 4.131 -0.180 RESID 91 (A): CA 55.279 55.279 54.389 0.890 RESID 91 (A): CB 17.666 17.666 18.139 -0.473 RESID 91 (A): H 7.841 7.841 8.071 -0.230 RESID 92 (L): N 119.956 119.956 119.537 0.419 RESID 92 (L): HA 4.047 4.047 4.202 -0.155 RESID 92 (L): CA 58.459 58.459 58.069 0.390 RESID 92 (L): CB 42.159 42.159 41.836 0.323 RESID 92 (L): H 8.091 8.091 8.338 -0.247 RESID 93 (A): N 120.763 120.763 120.908 -0.145 RESID 93 (A): HA 4.130 4.130 4.149 -0.019 RESID 93 (A): CA 55.404 55.404 55.353 0.050 RESID 93 (A): CB 17.870 17.870 18.202 -0.332 RESID 93 (A): H 7.774 7.774 7.886 -0.112 RESID 94 (T): N 117.510 117.510 116.088 1.422 RESID 94 (T): HA 4.234 4.234 4.098 0.136 RESID 94 (T): CA 67.364 67.364 67.776 -0.412 RESID 94 (T): CB 68.779 68.779 68.828 -0.049 RESID 94 (T): H 8.188 8.188 7.807 0.381 RESID 95 (G): N 110.009 110.009 109.882 0.127 RESID 95 (G): CA 48.150 48.150 46.754 1.396 RESID 95 (G): H 8.547 8.547 8.828 -0.281 RESID 96 (D): N 121.634 121.634 122.701 -1.067 RESID 96 (D): HA 4.268 4.268 4.429 -0.161 RESID 96 (D): CA 57.936 57.936 57.997 -0.061 RESID 96 (D): CB 40.640 40.640 40.961 -0.321 RESID 96 (D): H 8.548 8.548 8.200 0.348 RESID 97 (L): N 122.599 122.599 119.795 2.804 RESID 97 (L): HA 4.008 4.008 4.072 -0.064 RESID 97 (L): CA 58.442 58.442 57.866 0.576 RESID 97 (L): CB 41.929 41.929 42.245 -0.316 RESID 97 (L): H 7.618 7.618 7.684 -0.066 RESID 98 (L): N 119.913 119.913 117.909 2.004 RESID 98 (L): HA 4.031 4.031 4.110 -0.079 RESID 98 (L): CA 57.808 57.808 58.149 -0.341 RESID 98 (L): CB 42.361 42.361 41.239 1.122 RESID 98 (L): H 8.224 8.224 7.893 0.331 RESID 99 (L): N 118.616 118.616 120.745 -2.129 RESID 99 (L): HA 3.975 3.975 3.870 0.105 RESID 99 (L): CA 58.069 58.069 58.013 0.056 RESID 99 (L): CB 42.165 42.165 41.671 0.494 RESID 99 (L): H 8.359 8.359 8.569 -0.210 RESID 100 (K): N 118.988 118.988 118.923 0.065 RESID 100 (K): HA 3.884 3.884 3.946 -0.062 RESID 100 (K): CA 60.267 60.267 60.284 -0.017 RESID 100 (K): CB 32.171 32.171 32.061 0.110 RESID 100 (K): H 7.566 7.566 7.867 -0.301 RESID 101 (D): N 121.591 121.591 120.614 0.977 RESID 101 (D): HA 4.397 4.397 4.465 -0.068 RESID 101 (D): CA 57.696 57.696 56.970 0.726 RESID 101 (D): CB 40.405 40.405 41.057 -0.652 RESID 101 (D): H 7.743 7.743 8.000 -0.257 RESID 102 (L): N 123.215 123.215 120.331 2.884 RESID 102 (L): HA 3.850 3.850 3.878 -0.028 RESID 102 (L): CA 59.841 59.841 58.138 1.703 RESID 102 (L): CB 42.572 42.572 41.808 0.764 RESID 102 (L): H 8.760 8.760 8.329 0.431 RESID 103 (K): N 119.648 119.648 118.664 0.984 RESID 103 (K): HA 4.068 4.068 4.105 -0.037 RESID 103 (K): CA 58.792 58.792 59.174 -0.382 RESID 103 (K): CB 31.132 31.132 31.879 -0.747 RESID 103 (K): H 8.883 8.883 7.839 1.044 RESID 104 (A): N 122.844 122.844 122.366 0.478 RESID 104 (A): HA 4.160 4.160 4.178 -0.018 RESID 104 (A): CA 55.300 55.300 54.721 0.579 RESID 104 (A): CB 18.020 18.020 18.401 -0.380 RESID 104 (A): H 7.721 7.721 7.704 0.017 RESID 105 (L): N 120.380 120.380 118.785 1.595 RESID 105 (L): HA 3.992 3.992 4.067 -0.075 RESID 105 (L): CA 58.186 58.186 58.004 0.182 RESID 105 (L): CB 42.804 42.804 41.276 1.528 RESID 105 (L): H 7.762 7.762 8.366 -0.604 RESID 106 (Q): N 118.781 118.781 119.493 -0.712 RESID 106 (Q): HA 3.585 3.585 3.878 -0.293 RESID 106 (Q): CA 59.977 59.977 59.592 0.385 RESID 106 (Q): CB 29.627 29.627 28.537 1.090 RESID 106 (Q): H 8.658 8.658 8.579 0.079 RESID 107 (K): N 118.977 118.977 119.644 -0.667 RESID 107 (K): HA 3.948 3.948 4.075 -0.127 RESID 107 (K): CA 59.495 59.495 59.765 -0.270 RESID 107 (K): CB 32.423 32.423 32.147 0.277 RESID 107 (K): H 7.786 7.786 7.734 0.052 RESID 108 (R): N 117.470 117.470 120.193 -2.723 RESID 108 (R): HA 4.003 4.003 4.049 -0.046 RESID 108 (R): CA 59.582 59.582 59.564 0.018 RESID 108 (R): CB 31.628 31.628 30.233 1.395 RESID 108 (R): H 7.469 7.469 7.626 -0.157 RESID 109 (V): N 117.865 117.865 120.046 -2.181 RESID 109 (V): HA 3.482 3.482 3.748 -0.266 RESID 109 (V): CA 66.611 66.611 65.518 1.093 RESID 109 (V): CB 32.211 32.211 31.188 1.023 RESID 109 (V): H 8.084 8.084 8.476 -0.392 RESID 110 (Q): N 119.617 119.617 118.625 0.992 RESID 110 (Q): HA 3.876 3.876 3.986 -0.110 RESID 110 (Q): CA 59.234 59.234 58.825 0.409 RESID 110 (Q): CB 29.024 29.024 28.495 0.529 RESID 110 (Q): H 8.512 8.512 8.444 0.068 RESID 111 (D): N 117.490 117.490 119.620 -2.130 RESID 111 (D): HA 4.491 4.491 4.493 -0.002 RESID 111 (D): CA 55.281 55.281 56.526 -1.245 RESID 111 (D): CB 40.835 40.835 40.862 -0.027 RESID 111 (D): H 8.194 8.194 8.140 0.054 RESID 112 (S): N 116.625 116.625 113.966 2.659 RESID 112 (S): HA 4.288 4.288 4.187 0.101 RESID 112 (S): CA 59.770 59.770 61.195 -1.425 RESID 112 (S): CB 63.990 63.990 63.652 0.338 RESID 112 (S): H 7.479 7.479 7.704 -0.225 N HA C CA CB H RESID 20 (A): 1.052 0.179 ----- 0.158 0.949 0.015 RESID 21 (T): -1.469 0.256 ----- -0.386 1.552 -0.454 RESID 22 (Q): 2.474 -0.136 ----- -0.373 -0.038 0.265 RESID 23 (R): -0.408 0.027 ----- -0.522 -0.302 0.382 RESID 24 (F): 1.342 ----- ----- ----- ----- 0.627 RESID 25 (H): ----- -0.173 ----- 1.951 -0.692 ----- RESID 26 (E): -0.599 -0.068 ----- -0.617 -0.020 -0.471 RESID 27 (I): 4.570 0.155 ----- 0.154 0.336 0.008 RESID 28 (E): 0.877 -0.184 ----- 0.341 0.517 0.640 RESID 29 (K): -1.163 -0.210 ----- 0.228 0.151 -0.368 RESID 30 (F): 1.420 0.146 ----- -0.670 0.441 0.042 RESID 31 (L): -0.634 -0.280 ----- -1.118 -0.184 0.196 RESID 32 (L): 3.134 -0.215 ----- 0.030 0.696 -0.061 RESID 33 (H): -1.125 -0.025 ----- -0.447 -0.114 -0.658 RESID 34 (I): -1.639 -0.030 ----- -1.755 -0.521 -0.157 RESID 35 (T): 1.726 0.181 ----- 0.985 0.242 -0.147 RESID 36 (H): -2.970 0.240 ----- -0.167 -0.837 -0.663 RESID 37 (E): 0.667 0.012 ----- -0.004 0.525 -0.522 RESID 38 (V): 3.183 -0.203 ----- 0.435 -0.274 0.570 RESID 39 (D): 0.413 -0.212 ----- -0.227 0.040 0.261 RESID 40 (D): -1.789 0.005 ----- -0.201 -0.158 -0.347 RESID 41 (L): 6.470 -0.107 ----- 0.072 0.487 -0.227 RESID 42 (E): -1.417 -0.120 ----- 0.052 0.077 -0.430 RESID 43 (K): 0.974 -0.043 ----- 0.577 1.145 -0.083 RESID 44 (T): -3.885 -0.007 ----- -1.113 0.570 0.649 RESID 45 (G): 4.240 ----- ----- 1.148 ----- 0.946 RESID 46 (N): 1.179 0.089 ----- 0.711 2.909 -0.455 RESID 47 (K): 8.598 -0.090 ----- 0.677 0.127 0.294 RESID 48 (D): 6.706 -0.341 ----- 3.112 -0.769 0.185 RESID 49 (E): 0.305 0.220 ----- ----- ----- -0.498 RESID 50 (K): 0.695 -0.372 ----- 1.187 0.942 -0.453 RESID 51 (A): -2.422 -0.156 ----- 0.459 0.017 -0.564 RESID 52 (R): 1.119 1.808 ----- 0.827 -0.106 -0.073 RESID 53 (L): 0.498 -0.243 ----- 0.379 1.004 0.129 RESID 54 (L): -2.559 0.206 ----- 0.545 -0.097 0.245 RESID 55 (R): 2.036 0.044 ----- 1.452 0.140 -0.069 RESID 56 (E): -1.435 -0.027 ----- 0.083 0.253 0.626 RESID 57 (L): 3.226 -0.120 ----- 0.264 0.795 0.671 RESID 58 (T): 0.258 0.152 ----- 1.636 0.853 0.273 RESID 59 (V): 2.577 0.123 ----- 0.093 ----- -0.490 RESID 60 (S): 2.290 2.220 ----- 2.085 ----- 0.061 RESID 61 (E): 3.608 -0.136 ----- 1.339 0.364 0.317 RESID 62 (A): -1.633 0.066 ----- 0.222 -0.345 0.290 RESID 63 (F): 2.773 0.027 ----- 2.869 1.626 0.863 RESID 64 (I): 2.469 0.105 ----- 2.646 1.791 0.329 RESID 65 (E): 0.913 0.611 ----- -0.351 0.312 1.048 RESID 66 (G): 1.298 ----- ----- 0.579 ----- 0.364 RESID 67 (S): 1.524 -0.064 ----- 1.238 0.315 -0.488 RESID 68 (R): 1.901 -0.300 ----- 2.211 1.110 0.293 RESID 69 (G): 17.364 ----- ----- 0.631 ----- -0.212 RESID 70 (Y): -0.281 -0.057 ----- -0.488 -0.713 -0.167 RESID 71 (F): -0.498 -0.405 ----- 0.332 0.926 0.412 RESID 72 (Q): -2.392 -0.187 ----- 0.790 0.449 0.531 RESID 73 (R): 0.234 -0.212 ----- 1.530 0.257 0.142 RESID 74 (E): 0.223 -0.227 ----- -0.234 0.800 -0.361 RESID 75 (L): -3.096 -0.120 ----- -0.764 0.252 0.005 RESID 76 (K): 1.453 -0.118 ----- 0.078 0.357 -0.578 RESID 77 (R): -0.450 0.065 ----- -0.962 1.333 -0.283 RESID 78 (T): 4.708 0.293 ----- -1.773 1.631 0.295 RESID 79 (D): 0.457 -0.200 ----- -1.644 -1.477 -0.040 RESID 80 (L): 2.812 -0.825 ----- 1.524 -2.035 -0.324 RESID 81 (D): 3.122 -0.349 ----- 1.166 -1.629 0.656 RESID 82 (L): 0.890 -0.314 ----- 1.222 -0.046 -0.016 RESID 83 (L): -1.526 -0.098 ----- -0.325 0.721 0.127 RESID 84 (E): 1.813 0.044 ----- -0.978 1.092 -0.763 RESID 85 (K): -0.704 0.037 ----- 1.740 0.788 -0.021 RESID 86 (F): -0.908 0.192 ----- -0.714 0.024 -0.180 RESID 87 (N): 0.869 -0.025 ----- 0.122 -0.292 0.911 RESID 88 (F): 3.122 0.749 ----- 1.665 0.588 1.195 RESID 89 (E): -0.184 -0.142 ----- 1.319 1.314 0.002 RESID 90 (A): 1.107 -0.128 ----- 0.283 -0.099 0.189 RESID 91 (A): 1.703 -0.180 ----- 0.890 -0.473 -0.230 RESID 92 (L): 0.419 -0.155 ----- 0.390 0.323 -0.247 RESID 93 (A): -0.145 -0.019 ----- 0.050 -0.332 -0.112 RESID 94 (T): 1.422 0.136 ----- -0.412 -0.049 0.381 RESID 95 (G): 0.127 ----- ----- 1.396 ----- -0.281 RESID 96 (D): -1.067 -0.161 ----- -0.061 -0.321 0.348 RESID 97 (L): 2.804 -0.064 ----- 0.576 -0.316 -0.066 RESID 98 (L): 2.004 -0.079 ----- -0.341 1.122 0.331 RESID 99 (L): -2.129 0.105 ----- 0.056 0.494 -0.210 RESID 100 (K): 0.065 -0.062 ----- -0.017 0.110 -0.301 RESID 101 (D): 0.977 -0.068 ----- 0.726 -0.652 -0.257 RESID 102 (L): 2.884 -0.028 ----- 1.703 0.764 0.431 RESID 103 (K): 0.984 -0.037 ----- -0.382 -0.747 1.044 RESID 104 (A): 0.478 -0.018 ----- 0.579 -0.380 0.017 RESID 105 (L): 1.595 -0.075 ----- 0.182 1.528 -0.604 RESID 106 (Q): -0.712 -0.293 ----- 0.385 1.090 0.079 RESID 107 (K): -0.667 -0.127 ----- -0.270 0.277 0.052 RESID 108 (R): -2.723 -0.046 ----- 0.018 1.395 -0.157 RESID 109 (V): -2.181 -0.266 ----- 1.093 1.023 -0.392 RESID 110 (Q): 0.992 -0.110 ----- 0.409 0.529 0.068 RESID 111 (D): -2.130 -0.002 ----- -1.245 -0.027 0.054 RESID 112 (S): 2.659 0.101 ----- -1.425 0.338 -0.225 DATA CS_STAT_INFO N RMS: 2.942 ppm Count: 92 Average Difference: -0.944 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 97 Average Difference: 0.010 +/- 0.359 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: 1.072 ppm Count: 92 Average Difference: -0.315 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.834 ppm Count: 86 Average Difference: -0.306 +/- 0.780 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 92 Average Difference: -0.045 +/- 0.432 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.074 0.148 RESID 19 (T): CA 63.013 63.013 66.001 -2.988 RESID 19 (T): CB 69.504 69.504 68.700 0.804 RESID 20 (A): N 125.065 125.065 124.493 0.572 RESID 20 (A): HA 4.150 4.150 3.955 0.195 RESID 20 (A): CA 54.956 54.956 54.816 0.140 RESID 20 (A): CB 18.997 18.997 17.816 1.181 RESID 20 (A): H 8.404 8.404 8.417 -0.013 RESID 21 (T): N 109.840 109.840 111.349 -1.509 RESID 21 (T): HA 4.235 4.235 3.895 0.340 RESID 21 (T): CA 64.668 64.668 64.792 -0.124 RESID 21 (T): CB 68.923 68.923 67.691 1.232 RESID 21 (T): H 7.910 7.910 8.100 -0.190 RESID 22 (Q): N 122.037 122.037 119.342 2.695 RESID 22 (Q): HA 4.051 4.051 4.130 -0.079 RESID 22 (Q): CA 58.164 58.164 58.385 -0.221 RESID 22 (Q): CB 28.557 28.557 28.811 -0.254 RESID 22 (Q): H 7.953 7.953 7.765 0.188 RESID 23 (R): N 118.944 118.944 119.530 -0.586 RESID 23 (R): HA 4.106 4.106 4.136 -0.030 RESID 23 (R): CA 58.092 58.092 58.008 0.084 RESID 23 (R): CB 30.147 30.147 30.259 -0.113 RESID 23 (R): H 7.922 7.922 7.501 0.421 RESID 24 (F): N 116.543 116.543 114.856 1.687 RESID 24 (F): H 8.276 8.276 7.563 0.713 RESID 25 (H): HA 4.495 4.495 4.513 -0.018 RESID 25 (H): CA 60.020 60.020 58.272 1.748 RESID 25 (H): CB 30.052 30.052 31.307 -1.255 RESID 26 (E): N 118.298 118.298 119.743 -1.445 RESID 26 (E): HA 3.990 3.990 4.092 -0.102 RESID 26 (E): CA 59.378 59.378 59.811 -0.433 RESID 26 (E): CB 29.312 29.312 29.377 -0.065 RESID 26 (E): H 8.148 8.148 8.593 -0.445 RESID 27 (I): N 121.761 121.761 116.701 5.060 RESID 27 (I): HA 3.964 3.964 3.702 0.262 RESID 27 (I): CA 63.463 63.463 63.947 -0.484 RESID 27 (I): CB 37.250 37.250 36.881 0.369 RESID 27 (I): H 8.165 8.165 8.166 -0.001 RESID 28 (E): N 122.042 122.042 121.423 0.619 RESID 28 (E): HA 3.837 3.837 3.976 -0.139 RESID 28 (E): CA 60.628 60.628 60.197 0.431 RESID 28 (E): CB 30.006 30.006 29.502 0.504 RESID 28 (E): H 8.541 8.541 7.993 0.548 RESID 29 (K): N 117.967 117.967 118.723 -0.756 RESID 29 (K): HA 3.942 3.942 4.080 -0.138 RESID 29 (K): CA 59.741 59.741 59.394 0.347 RESID 29 (K): CB 32.452 32.452 32.288 0.164 RESID 29 (K): H 7.517 7.517 7.894 -0.377 RESID 30 (F): N 122.144 122.144 120.220 1.924 RESID 30 (F): HA 4.429 4.429 4.295 0.134 RESID 30 (F): CA 60.787 60.787 61.198 -0.411 RESID 30 (F): CB 39.211 39.211 38.629 0.582 RESID 30 (F): H 8.066 8.066 8.030 0.036 RESID 31 (L): N 119.404 119.404 118.671 0.733 RESID 31 (L): HA 3.734 3.734 3.865 -0.131 RESID 31 (L): CA 57.764 57.764 58.028 -0.264 RESID 31 (L): CB 41.436 41.436 41.446 -0.010 RESID 31 (L): H 8.739 8.739 8.304 0.435 RESID 32 (L): N 121.073 121.073 118.457 2.616 RESID 32 (L): HA 3.960 3.960 4.042 -0.082 RESID 32 (L): CA 58.332 58.332 57.864 0.468 RESID 32 (L): CB 41.962 41.962 41.157 0.805 RESID 32 (L): H 7.736 7.736 7.718 0.018 RESID 33 (H): N 118.629 118.629 119.597 -0.968 RESID 33 (H): HA 4.346 4.346 4.348 -0.002 RESID 33 (H): CA 59.645 59.645 57.676 1.969 RESID 33 (H): CB 30.301 30.301 29.520 0.781 RESID 33 (H): H 7.681 7.681 8.281 -0.600 RESID 34 (I): N 118.602 118.602 119.441 -0.839 RESID 34 (I): HA 3.805 3.805 3.479 0.326 RESID 34 (I): CA 63.507 63.507 65.138 -1.631 RESID 34 (I): CB 37.445 37.445 37.919 -0.473 RESID 34 (I): H 8.502 8.502 8.506 -0.004 RESID 35 (T): N 117.776 117.776 116.178 1.598 RESID 35 (T): HA 4.116 4.116 3.848 0.268 RESID 35 (T): CA 68.694 68.694 67.660 1.034 RESID 35 (T): CB 68.694 68.694 68.676 0.018 RESID 35 (T): H 7.726 7.726 7.698 0.028 RESID 36 (H): N 118.130 118.130 120.337 -2.207 RESID 36 (H): HA 4.401 4.401 4.318 0.083 RESID 36 (H): CA 58.786 58.786 58.173 0.613 RESID 36 (H): CB 29.070 29.070 29.681 -0.611 RESID 36 (H): H 7.177 7.177 7.714 -0.537 RESID 37 (E): N 119.301 119.301 118.907 0.394 RESID 37 (E): HA 4.050 4.050 4.062 -0.012 RESID 37 (E): CA 59.557 59.557 59.073 0.484 RESID 37 (E): CB 30.056 30.056 29.521 0.535 RESID 37 (E): H 7.335 7.335 7.969 -0.634 RESID 38 (V): N 122.744 122.744 119.575 3.169 RESID 38 (V): HA 3.422 3.422 3.622 -0.200 RESID 38 (V): CA 67.049 67.049 66.977 0.072 RESID 38 (V): CB 31.373 31.373 31.658 -0.285 RESID 38 (V): H 8.385 8.385 7.821 0.564 RESID 39 (D): N 120.471 120.471 120.167 0.304 RESID 39 (D): HA 4.147 4.147 4.401 -0.254 RESID 39 (D): CA 57.726 57.726 57.674 0.052 RESID 39 (D): CB 40.387 40.387 40.297 0.090 RESID 39 (D): H 8.054 8.054 7.793 0.261 RESID 40 (D): N 118.541 118.541 120.361 -1.820 RESID 40 (D): HA 4.420 4.420 4.454 -0.034 RESID 40 (D): CA 57.487 57.487 57.351 0.136 RESID 40 (D): CB 41.174 41.174 41.243 -0.069 RESID 40 (D): H 7.587 7.587 7.822 -0.235 RESID 41 (L): N 123.241 123.241 117.038 6.203 RESID 41 (L): HA 4.168 4.168 4.168 0.000 RESID 41 (L): CA 57.707 57.707 58.275 -0.568 RESID 41 (L): CB 41.909 41.909 40.982 0.927 RESID 41 (L): H 8.032 8.032 8.345 -0.313 RESID 42 (E): N 117.508 117.508 119.907 -2.399 RESID 42 (E): HA 3.920 3.920 4.046 -0.126 RESID 42 (E): CA 59.082 59.082 59.331 -0.249 RESID 42 (E): CB 29.863 29.863 29.772 0.091 RESID 42 (E): H 8.010 8.010 8.316 -0.306 RESID 43 (K): N 117.032 117.032 115.311 1.721 RESID 43 (K): HA 4.243 4.243 4.391 -0.147 RESID 43 (K): CA 58.251 58.251 57.360 0.891 RESID 43 (K): CB 33.507 33.507 32.702 0.805 RESID 43 (K): H 7.596 7.596 7.742 -0.146 RESID 44 (T): N 110.288 110.288 112.211 -1.923 RESID 44 (T): HA 4.271 4.271 4.443 -0.172 RESID 44 (T): CA 62.820 62.820 63.584 -0.764 RESID 44 (T): CB 70.733 70.733 70.175 0.558 RESID 44 (T): H 8.227 8.227 7.810 0.417 RESID 45 (G): N 112.257 112.257 108.436 3.821 RESID 45 (G): CA 46.661 46.661 46.185 0.476 RESID 45 (G): H 8.727 8.727 8.236 0.491 RESID 46 (N): N 118.416 118.416 117.610 0.806 RESID 46 (N): HA 4.469 4.469 4.398 0.071 RESID 46 (N): CA 54.297 54.297 53.593 0.704 RESID 46 (N): CB 39.110 39.110 37.238 1.872 RESID 46 (N): H 7.716 7.716 8.557 -0.841 RESID 47 (K): N 126.481 126.481 118.843 7.638 RESID 47 (K): HA 3.988 3.988 4.169 -0.181 RESID 47 (K): CA 59.191 59.191 58.404 0.787 RESID 47 (K): CB 32.513 32.513 32.630 -0.117 RESID 47 (K): H 8.770 8.770 8.326 0.444 RESID 48 (D): N 121.710 121.710 114.827 6.883 RESID 48 (D): HA 4.467 4.467 4.762 -0.295 RESID 48 (D): CA 57.635 57.635 54.339 3.296 RESID 48 (D): CB 40.444 40.444 41.734 -1.290 RESID 48 (D): H 8.229 8.229 8.163 0.066 RESID 49 (E): N 121.695 121.695 121.480 0.215 RESID 49 (E): HA 4.357 4.357 3.984 0.373 RESID 49 (E): H 8.048 8.048 8.736 -0.688 RESID 50 (K): N 120.099 120.099 121.012 -0.913 RESID 50 (K): HA 3.651 3.651 3.971 -0.320 RESID 50 (K): CA 60.837 60.837 60.244 0.593 RESID 50 (K): CB 32.967 32.967 32.123 0.844 RESID 50 (K): H 7.975 7.975 7.679 0.296 RESID 51 (A): N 118.238 118.238 120.289 -2.051 RESID 51 (A): HA 3.989 3.989 4.127 -0.138 RESID 51 (A): CA 55.393 55.393 54.917 0.476 RESID 51 (A): CB 18.212 18.212 18.047 0.165 RESID 51 (A): H 7.614 7.614 8.378 -0.764 RESID 52 (R): N 120.311 120.311 119.393 0.918 RESID 52 (R): HA 5.891 5.891 4.067 1.824 RESID 52 (R): CA 60.050 60.050 59.595 0.455 RESID 52 (R): CB 30.411 30.411 30.429 -0.018 RESID 52 (R): H 7.883 7.883 7.816 0.067 RESID 53 (L): N 119.541 119.541 118.920 0.621 RESID 53 (L): HA 3.946 3.946 4.221 -0.275 RESID 53 (L): CA 58.489 58.489 57.710 0.779 RESID 53 (L): CB 42.442 42.442 41.381 1.061 RESID 53 (L): H 8.553 8.553 8.500 0.053 RESID 54 (L): N 117.789 117.789 120.401 -2.612 RESID 54 (L): HA 4.065 4.065 3.818 0.247 RESID 54 (L): CA 58.642 58.642 58.081 0.560 RESID 54 (L): CB 41.319 41.319 41.479 -0.160 RESID 54 (L): H 8.341 8.341 8.202 0.139 RESID 55 (R): N 121.176 121.176 119.140 2.036 RESID 55 (R): HA 4.068 4.068 4.005 0.063 RESID 55 (R): CA 60.325 60.325 58.825 1.500 RESID 55 (R): CB 30.070 30.070 29.863 0.207 RESID 55 (R): H 7.864 7.864 7.809 0.055 RESID 56 (E): N 119.256 119.256 120.531 -1.275 RESID 56 (E): HA 4.060 4.060 4.072 -0.012 RESID 56 (E): CA 59.894 59.894 59.898 -0.004 RESID 56 (E): CB 29.901 29.901 29.517 0.384 RESID 56 (E): H 8.390 8.390 7.735 0.655 RESID 57 (L): N 120.312 120.312 116.968 3.344 RESID 57 (L): HA 4.128 4.128 4.209 -0.081 RESID 57 (L): CA 58.621 58.621 58.353 0.268 RESID 57 (L): CB 42.229 42.229 41.384 0.845 RESID 57 (L): H 8.802 8.802 8.128 0.674 RESID 58 (T): N 117.791 117.791 117.219 0.572 RESID 58 (T): HA 4.341 4.341 3.880 0.461 RESID 58 (T): CA 67.542 67.542 66.776 0.766 RESID 58 (T): CB 69.157 69.157 68.415 0.742 RESID 58 (T): H 8.182 8.182 7.942 0.240 RESID 59 (V): N 123.554 123.554 121.024 2.530 RESID 59 (V): HA 3.723 3.723 3.633 0.090 RESID 59 (V): CA 66.855 66.855 65.616 1.239 RESID 59 (V): H 7.978 7.978 8.455 -0.477 RESID 60 (S): N 116.859 116.859 114.713 2.146 RESID 60 (S): HA 4.155 4.155 2.180 1.975 RESID 60 (S): CA 63.412 63.412 61.288 2.124 RESID 60 (S): H 7.715 7.715 7.627 0.088 RESID 61 (E): N 124.072 124.072 120.895 3.177 RESID 61 (E): HA 3.626 3.626 3.889 -0.263 RESID 61 (E): CA 60.502 60.502 58.919 1.583 RESID 61 (E): CB 29.794 29.794 28.923 0.871 RESID 61 (E): H 8.517 8.517 8.114 0.403 RESID 62 (A): N 120.467 120.467 122.028 -1.561 RESID 62 (A): HA 4.149 4.149 4.062 0.087 RESID 62 (A): CA 55.226 55.226 54.611 0.615 RESID 62 (A): CB 17.845 17.845 18.417 -0.572 RESID 62 (A): H 7.853 7.853 7.420 0.433 RESID 63 (F): N 119.936 119.936 116.783 3.153 RESID 63 (F): HA 4.265 4.265 4.265 0.000 RESID 63 (F): CA 61.536 61.536 58.689 2.847 RESID 63 (F): CB 39.192 39.192 37.653 1.539 RESID 63 (F): H 7.946 7.946 7.025 0.921 RESID 64 (I): N 122.630 122.630 121.339 1.291 RESID 64 (I): HA 3.620 3.620 3.657 -0.037 RESID 64 (I): CA 66.358 66.358 63.614 2.744 RESID 64 (I): CB 38.381 38.381 36.958 1.423 RESID 64 (I): H 8.595 8.595 8.010 0.585 RESID 65 (E): N 120.257 120.257 119.607 0.650 RESID 65 (E): HA 4.589 4.589 3.904 0.685 RESID 65 (E): CA 59.356 59.356 59.628 -0.272 RESID 65 (E): CB 29.601 29.601 29.474 0.128 RESID 65 (E): H 9.078 9.078 8.012 1.066 RESID 66 (G): N 108.368 108.368 106.957 1.411 RESID 66 (G): CA 47.153 47.153 46.733 0.420 RESID 66 (G): H 8.379 8.379 8.286 0.093 RESID 67 (S): N 119.358 119.358 117.945 1.413 RESID 67 (S): HA 3.988 3.988 4.003 -0.015 RESID 67 (S): CA 62.501 62.501 61.148 1.353 RESID 67 (S): CB 63.441 63.441 63.224 0.217 RESID 67 (S): H 7.694 7.694 8.110 -0.416 RESID 68 (R): N 121.212 121.212 120.983 0.229 RESID 68 (R): HA 3.908 3.908 4.332 -0.424 RESID 68 (R): CA 61.041 61.041 58.813 2.228 RESID 68 (R): CB 30.757 30.757 29.670 1.087 RESID 68 (R): H 8.684 8.684 8.015 0.669 RESID 69 (G): N 124.556 124.556 107.095 17.461 RESID 69 (G): CA 47.263 47.263 46.673 0.590 RESID 69 (G): H 8.068 8.068 8.279 -0.211 RESID 70 (Y): N 123.123 123.123 123.387 -0.264 RESID 70 (Y): HA 4.069 4.069 4.132 -0.063 RESID 70 (Y): CA 60.820 60.820 61.439 -0.619 RESID 70 (Y): CB 37.747 37.747 38.518 -0.771 RESID 70 (Y): H 7.337 7.337 7.627 -0.290 RESID 71 (F): N 117.809 117.809 118.405 -0.596 RESID 71 (F): HA 3.667 3.667 4.017 -0.350 RESID 71 (F): CA 60.489 60.489 60.398 0.091 RESID 71 (F): CB 38.749 38.749 37.934 0.815 RESID 71 (F): H 7.965 7.965 7.621 0.344 RESID 72 (Q): N 115.519 115.519 118.780 -3.261 RESID 72 (Q): HA 3.858 3.858 4.083 -0.225 RESID 72 (Q): CA 59.608 59.608 59.133 0.475 RESID 72 (Q): CB 28.996 28.996 28.750 0.246 RESID 72 (Q): H 8.522 8.522 7.891 0.631 RESID 73 (R): N 118.947 118.947 118.105 0.842 RESID 73 (R): HA 3.872 3.872 4.077 -0.205 RESID 73 (R): CA 59.921 59.921 58.853 1.068 RESID 73 (R): CB 30.086 30.086 30.095 -0.009 RESID 73 (R): H 7.677 7.677 7.718 -0.041 RESID 74 (E): N 121.204 121.204 121.798 -0.594 RESID 74 (E): HA 3.682 3.682 3.942 -0.260 RESID 74 (E): CA 58.934 58.934 59.064 -0.130 RESID 74 (E): CB 29.693 29.693 29.053 0.640 RESID 74 (E): H 7.897 7.897 8.245 -0.348 RESID 75 (L): N 115.348 115.348 118.603 -3.255 RESID 75 (L): HA 4.060 4.060 4.183 -0.123 RESID 75 (L): CA 56.894 56.894 57.692 -0.798 RESID 75 (L): CB 42.330 42.330 42.232 0.098 RESID 75 (L): H 7.746 7.746 7.734 0.012 RESID 76 (K): N 117.429 117.429 115.673 1.756 RESID 76 (K): HA 4.200 4.200 4.278 -0.078 RESID 76 (K): CA 56.608 56.608 56.729 -0.121 RESID 76 (K): CB 32.883 32.883 32.283 0.600 RESID 76 (K): H 7.233 7.233 7.715 -0.482 RESID 77 (R): N 120.555 120.555 119.183 1.372 RESID 77 (R): HA 4.126 4.126 4.066 0.060 RESID 77 (R): CA 57.699 57.699 58.575 -0.876 RESID 77 (R): CB 31.798 31.798 30.444 1.354 RESID 77 (R): H 7.701 7.701 7.867 -0.166 RESID 78 (T): N 111.768 111.768 107.764 4.004 RESID 78 (T): HA 4.414 4.414 4.082 0.332 RESID 78 (T): CA 62.557 62.557 64.325 -1.768 RESID 78 (T): CB 69.221 69.221 67.525 1.696 RESID 78 (T): H 8.638 8.638 8.146 0.492 RESID 79 (D): N 120.616 120.616 120.248 0.368 RESID 79 (D): HA 4.632 4.632 4.845 -0.213 RESID 79 (D): CA 52.962 52.962 54.301 -1.339 RESID 79 (D): CB 40.246 40.246 41.251 -1.005 RESID 79 (D): H 8.465 8.465 8.507 -0.042 RESID 80 (L): N 120.063 120.063 115.764 4.299 RESID 80 (L): HA 4.245 4.245 4.887 -0.642 RESID 80 (L): CA 55.212 55.212 53.748 1.464 RESID 80 (L): CB 43.795 43.795 45.375 -1.580 RESID 80 (L): H 7.157 7.157 7.324 -0.167 RESID 81 (D): N 125.396 125.396 121.950 3.446 RESID 81 (D): HA 4.569 4.569 4.964 -0.395 RESID 81 (D): CA 53.977 53.977 53.379 0.598 RESID 81 (D): CB 42.800 42.800 43.170 -0.370 RESID 81 (D): H 8.926 8.926 8.193 0.733 RESID 82 (L): N 122.508 122.508 119.579 2.929 RESID 82 (L): HA 3.838 3.838 4.277 -0.439 RESID 82 (L): CA 58.821 58.821 57.960 0.861 RESID 82 (L): CB 42.195 42.195 41.802 0.393 RESID 82 (L): H 8.281 8.281 8.248 0.033 RESID 83 (L): N 119.413 119.413 120.364 -0.951 RESID 83 (L): HA 4.072 4.072 3.993 0.079 RESID 83 (L): CA 58.028 58.028 58.239 -0.211 RESID 83 (L): CB 41.351 41.351 40.159 1.192 RESID 83 (L): H 8.149 8.149 8.090 0.059 RESID 84 (E): N 119.941 119.941 118.473 1.468 RESID 84 (E): HA 3.846 3.846 3.769 0.077 RESID 84 (E): CA 58.523 58.523 59.584 -1.061 RESID 84 (E): CB 30.212 30.212 29.191 1.022 RESID 84 (E): H 7.725 7.725 8.472 -0.747 RESID 85 (K): N 119.400 119.400 120.031 -0.631 RESID 85 (K): HA 3.801 3.801 3.808 -0.007 RESID 85 (K): CA 60.820 60.820 59.220 1.600 RESID 85 (K): CB 32.915 32.915 32.388 0.527 RESID 85 (K): H 8.117 8.117 8.199 -0.082 RESID 86 (F): N 117.969 117.969 119.407 -1.438 RESID 86 (F): HA 4.289 4.289 4.156 0.133 RESID 86 (F): CA 60.869 60.869 61.299 -0.430 RESID 86 (F): CB 38.755 38.755 38.832 -0.077 RESID 86 (F): H 7.975 7.975 8.192 -0.217 RESID 87 (N): N 118.904 118.904 118.137 0.767 RESID 87 (N): HA 4.361 4.361 4.426 -0.065 RESID 87 (N): CA 56.268 56.268 56.880 -0.612 RESID 87 (N): CB 38.098 38.098 38.251 -0.153 RESID 87 (N): H 8.259 8.259 7.408 0.851 RESID 88 (F): N 121.068 121.068 118.495 2.573 RESID 88 (F): HA 4.266 4.266 3.141 1.125 RESID 88 (F): CA 59.787 59.787 58.303 1.484 RESID 88 (F): CB 38.030 38.030 37.121 0.909 RESID 88 (F): H 8.618 8.618 7.456 1.162 RESID 89 (E): N 120.500 120.500 119.447 1.053 RESID 89 (E): HA 3.853 3.853 3.929 -0.076 RESID 89 (E): CA 60.497 60.497 59.389 1.108 RESID 89 (E): CB 29.511 29.511 29.120 0.391 RESID 89 (E): H 8.709 8.709 8.626 0.083 RESID 90 (A): N 123.117 123.117 121.931 1.186 RESID 90 (A): HA 4.038 4.038 3.948 0.090 RESID 90 (A): CA 55.001 55.001 54.745 0.256 RESID 90 (A): CB 17.948 17.948 18.014 -0.066 RESID 90 (A): H 8.158 8.158 7.855 0.303 RESID 91 (A): N 122.919 122.919 121.154 1.765 RESID 91 (A): HA 3.951 3.951 4.117 -0.166 RESID 91 (A): CA 55.279 55.279 54.533 0.746 RESID 91 (A): CB 17.666 17.666 18.353 -0.687 RESID 91 (A): H 7.841 7.841 8.061 -0.220 RESID 92 (L): N 119.956 119.956 119.681 0.275 RESID 92 (L): HA 4.047 4.047 4.183 -0.136 RESID 92 (L): CA 58.459 58.459 58.181 0.278 RESID 92 (L): CB 42.159 42.159 41.772 0.387 RESID 92 (L): H 8.091 8.091 8.404 -0.313 RESID 93 (A): N 120.763 120.763 120.968 -0.205 RESID 93 (A): HA 4.130 4.130 4.091 0.039 RESID 93 (A): CA 55.404 55.404 55.260 0.144 RESID 93 (A): CB 17.870 17.870 18.119 -0.249 RESID 93 (A): H 7.774 7.774 7.803 -0.029 RESID 94 (T): N 117.510 117.510 115.754 1.756 RESID 94 (T): HA 4.234 4.234 4.001 0.233 RESID 94 (T): CA 67.364 67.364 67.218 0.146 RESID 94 (T): CB 68.779 68.779 68.900 -0.121 RESID 94 (T): H 8.188 8.188 7.792 0.396 RESID 95 (G): N 110.009 110.009 109.672 0.337 RESID 95 (G): CA 48.150 48.150 46.834 1.316 RESID 95 (G): H 8.547 8.547 8.775 -0.228 RESID 96 (D): N 121.634 121.634 123.170 -1.536 RESID 96 (D): HA 4.268 4.268 4.409 -0.141 RESID 96 (D): CA 57.936 57.936 57.759 0.177 RESID 96 (D): CB 40.640 40.640 40.548 0.092 RESID 96 (D): H 8.548 8.548 8.078 0.470 RESID 97 (L): N 122.599 122.599 119.266 3.333 RESID 97 (L): HA 4.008 4.008 4.045 -0.037 RESID 97 (L): CA 58.442 58.442 57.855 0.588 RESID 97 (L): CB 41.929 41.929 42.059 -0.130 RESID 97 (L): H 7.618 7.618 7.781 -0.163 RESID 98 (L): N 119.913 119.913 117.723 2.190 RESID 98 (L): HA 4.031 4.031 4.116 -0.085 RESID 98 (L): CA 57.808 57.808 58.077 -0.269 RESID 98 (L): CB 42.361 42.361 41.276 1.085 RESID 98 (L): H 8.224 8.224 7.802 0.422 RESID 99 (L): N 118.616 118.616 121.059 -2.443 RESID 99 (L): HA 3.975 3.975 3.841 0.134 RESID 99 (L): CA 58.069 58.069 58.001 0.068 RESID 99 (L): CB 42.165 42.165 41.673 0.492 RESID 99 (L): H 8.359 8.359 8.576 -0.217 RESID 100 (K): N 118.988 118.988 118.994 -0.006 RESID 100 (K): HA 3.884 3.884 3.948 -0.064 RESID 100 (K): CA 60.267 60.267 60.051 0.216 RESID 100 (K): CB 32.171 32.171 32.121 0.050 RESID 100 (K): H 7.566 7.566 7.949 -0.383 RESID 101 (D): N 121.591 121.591 120.595 0.996 RESID 101 (D): HA 4.397 4.397 4.480 -0.083 RESID 101 (D): CA 57.696 57.696 56.771 0.925 RESID 101 (D): CB 40.405 40.405 40.829 -0.424 RESID 101 (D): H 7.743 7.743 7.875 -0.132 RESID 102 (L): N 123.215 123.215 120.992 2.223 RESID 102 (L): HA 3.850 3.850 3.831 0.019 RESID 102 (L): CA 59.841 59.841 58.637 1.204 RESID 102 (L): CB 42.572 42.572 41.896 0.676 RESID 102 (L): H 8.760 8.760 8.362 0.398 RESID 103 (K): N 119.648 119.648 119.375 0.273 RESID 103 (K): HA 4.068 4.068 3.986 0.082 RESID 103 (K): CA 58.792 58.792 59.417 -0.625 RESID 103 (K): CB 31.132 31.132 32.388 -1.256 RESID 103 (K): H 8.883 8.883 7.791 1.092 RESID 104 (A): N 122.844 122.844 121.645 1.199 RESID 104 (A): HA 4.160 4.160 4.153 0.007 RESID 104 (A): CA 55.300 55.300 54.814 0.486 RESID 104 (A): CB 18.020 18.020 18.291 -0.271 RESID 104 (A): H 7.721 7.721 7.641 0.080 RESID 105 (L): N 120.380 120.380 118.680 1.700 RESID 105 (L): HA 3.992 3.992 4.014 -0.022 RESID 105 (L): CA 58.186 58.186 58.044 0.142 RESID 105 (L): CB 42.804 42.804 41.170 1.633 RESID 105 (L): H 7.762 7.762 8.339 -0.577 RESID 106 (Q): N 118.781 118.781 119.382 -0.601 RESID 106 (Q): HA 3.585 3.585 3.931 -0.346 RESID 106 (Q): CA 59.977 59.977 59.677 0.300 RESID 106 (Q): CB 29.627 29.627 28.352 1.275 RESID 106 (Q): H 8.658 8.658 8.331 0.327 RESID 107 (K): N 118.977 118.977 120.274 -1.297 RESID 107 (K): HA 3.948 3.948 4.075 -0.127 RESID 107 (K): CA 59.495 59.495 58.649 0.846 RESID 107 (K): CB 32.423 32.423 32.050 0.373 RESID 107 (K): H 7.786 7.786 7.711 0.075 RESID 108 (R): N 117.470 117.470 120.404 -2.934 RESID 108 (R): HA 4.003 4.003 4.064 -0.061 RESID 108 (R): CA 59.582 59.582 59.792 -0.210 RESID 108 (R): CB 31.628 31.628 30.294 1.334 RESID 108 (R): H 7.469 7.469 7.639 -0.170 RESID 109 (V): N 117.865 117.865 118.745 -0.880 RESID 109 (V): HA 3.482 3.482 3.803 -0.321 RESID 109 (V): CA 66.611 66.611 65.522 1.089 RESID 109 (V): CB 32.211 32.211 31.446 0.765 RESID 109 (V): H 8.084 8.084 8.318 -0.234 RESID 110 (Q): N 119.617 119.617 117.469 2.148 RESID 110 (Q): HA 3.876 3.876 4.088 -0.212 RESID 110 (Q): CA 59.234 59.234 58.355 0.879 RESID 110 (Q): CB 29.024 29.024 28.988 0.037 RESID 110 (Q): H 8.512 8.512 8.223 0.289 RESID 111 (D): N 117.490 117.490 118.357 -0.867 RESID 111 (D): HA 4.491 4.491 4.590 -0.099 RESID 111 (D): CA 55.281 55.281 55.880 -0.599 RESID 111 (D): CB 40.835 40.835 41.614 -0.779 RESID 111 (D): H 8.194 8.194 7.701 0.493 RESID 112 (S): N 116.625 116.625 113.300 3.325 RESID 112 (S): HA 4.288 4.288 4.008 0.280 RESID 112 (S): CA 59.770 59.770 60.580 -0.810 RESID 112 (S): CB 63.990 63.990 62.713 1.277 RESID 112 (S): H 7.479 7.479 8.561 -1.082 N HA C CA CB H RESID 20 (A): 0.572 0.195 ----- 0.140 1.181 -0.013 RESID 21 (T): -1.509 0.340 ----- -0.124 1.232 -0.190 RESID 22 (Q): 2.695 -0.079 ----- -0.221 -0.254 0.188 RESID 23 (R): -0.586 -0.030 ----- 0.084 -0.113 0.421 RESID 24 (F): 1.687 ----- ----- ----- ----- 0.713 RESID 25 (H): ----- -0.018 ----- 1.748 -1.255 ----- RESID 26 (E): -1.445 -0.102 ----- -0.433 -0.065 -0.445 RESID 27 (I): 5.060 0.262 ----- -0.484 0.369 -0.001 RESID 28 (E): 0.619 -0.139 ----- 0.431 0.504 0.548 RESID 29 (K): -0.756 -0.138 ----- 0.347 0.164 -0.377 RESID 30 (F): 1.924 0.134 ----- -0.411 0.582 0.036 RESID 31 (L): 0.733 -0.131 ----- -0.264 -0.010 0.435 RESID 32 (L): 2.616 -0.082 ----- 0.468 0.805 0.018 RESID 33 (H): -0.968 -0.002 ----- 1.969 0.781 -0.600 RESID 34 (I): -0.839 0.326 ----- -1.631 -0.473 -0.004 RESID 35 (T): 1.598 0.268 ----- 1.034 0.018 0.028 RESID 36 (H): -2.207 0.083 ----- 0.613 -0.611 -0.537 RESID 37 (E): 0.394 -0.012 ----- 0.484 0.535 -0.634 RESID 38 (V): 3.169 -0.200 ----- 0.072 -0.285 0.564 RESID 39 (D): 0.304 -0.254 ----- 0.052 0.090 0.261 RESID 40 (D): -1.820 -0.034 ----- 0.136 -0.069 -0.235 RESID 41 (L): 6.203 0.000 ----- -0.568 0.927 -0.313 RESID 42 (E): -2.399 -0.126 ----- -0.249 0.091 -0.306 RESID 43 (K): 1.721 -0.147 ----- 0.891 0.805 -0.146 RESID 44 (T): -1.923 -0.172 ----- -0.764 0.558 0.417 RESID 45 (G): 3.821 ----- ----- 0.476 ----- 0.491 RESID 46 (N): 0.806 0.071 ----- 0.704 1.872 -0.841 RESID 47 (K): 7.638 -0.181 ----- 0.787 -0.117 0.444 RESID 48 (D): 6.883 -0.295 ----- 3.296 -1.290 0.066 RESID 49 (E): 0.215 0.373 ----- ----- ----- -0.688 RESID 50 (K): -0.913 -0.320 ----- 0.593 0.844 0.296 RESID 51 (A): -2.051 -0.138 ----- 0.476 0.165 -0.764 RESID 52 (R): 0.918 1.824 ----- 0.455 -0.018 0.067 RESID 53 (L): 0.621 -0.275 ----- 0.779 1.061 0.053 RESID 54 (L): -2.612 0.247 ----- 0.560 -0.160 0.139 RESID 55 (R): 2.036 0.063 ----- 1.500 0.207 0.055 RESID 56 (E): -1.275 -0.012 ----- -0.004 0.384 0.655 RESID 57 (L): 3.344 -0.081 ----- 0.268 0.845 0.674 RESID 58 (T): 0.572 0.461 ----- 0.766 0.742 0.240 RESID 59 (V): 2.530 0.090 ----- 1.239 ----- -0.477 RESID 60 (S): 2.146 1.975 ----- 2.124 ----- 0.088 RESID 61 (E): 3.177 -0.263 ----- 1.583 0.871 0.403 RESID 62 (A): -1.561 0.087 ----- 0.615 -0.572 0.433 RESID 63 (F): 3.153 0.000 ----- 2.847 1.539 0.921 RESID 64 (I): 1.291 -0.037 ----- 2.744 1.423 0.585 RESID 65 (E): 0.650 0.685 ----- -0.272 0.128 1.066 RESID 66 (G): 1.411 ----- ----- 0.420 ----- 0.093 RESID 67 (S): 1.413 -0.015 ----- 1.353 0.217 -0.416 RESID 68 (R): 0.229 -0.424 ----- 2.228 1.087 0.669 RESID 69 (G): 17.461 ----- ----- 0.590 ----- -0.211 RESID 70 (Y): -0.264 -0.063 ----- -0.619 -0.771 -0.290 RESID 71 (F): -0.596 -0.350 ----- 0.091 0.815 0.344 RESID 72 (Q): -3.261 -0.225 ----- 0.475 0.246 0.631 RESID 73 (R): 0.842 -0.205 ----- 1.068 -0.009 -0.041 RESID 74 (E): -0.594 -0.260 ----- -0.130 0.640 -0.348 RESID 75 (L): -3.255 -0.123 ----- -0.798 0.098 0.012 RESID 76 (K): 1.756 -0.078 ----- -0.121 0.600 -0.482 RESID 77 (R): 1.372 0.060 ----- -0.876 1.354 -0.166 RESID 78 (T): 4.004 0.332 ----- -1.768 1.696 0.492 RESID 79 (D): 0.368 -0.213 ----- -1.339 -1.005 -0.042 RESID 80 (L): 4.299 -0.642 ----- 1.464 -1.580 -0.167 RESID 81 (D): 3.446 -0.395 ----- 0.598 -0.370 0.733 RESID 82 (L): 2.929 -0.439 ----- 0.861 0.393 0.033 RESID 83 (L): -0.951 0.079 ----- -0.211 1.192 0.059 RESID 84 (E): 1.468 0.077 ----- -1.061 1.022 -0.747 RESID 85 (K): -0.631 -0.007 ----- 1.600 0.527 -0.082 RESID 86 (F): -1.438 0.133 ----- -0.430 -0.077 -0.217 RESID 87 (N): 0.767 -0.065 ----- -0.612 -0.153 0.851 RESID 88 (F): 2.573 1.125 ----- 1.484 0.909 1.162 RESID 89 (E): 1.053 -0.076 ----- 1.108 0.391 0.083 RESID 90 (A): 1.186 0.090 ----- 0.256 -0.066 0.303 RESID 91 (A): 1.765 -0.166 ----- 0.746 -0.687 -0.220 RESID 92 (L): 0.275 -0.136 ----- 0.278 0.387 -0.313 RESID 93 (A): -0.205 0.039 ----- 0.144 -0.249 -0.029 RESID 94 (T): 1.756 0.233 ----- 0.146 -0.121 0.396 RESID 95 (G): 0.337 ----- ----- 1.316 ----- -0.228 RESID 96 (D): -1.536 -0.141 ----- 0.177 0.092 0.470 RESID 97 (L): 3.333 -0.037 ----- 0.588 -0.130 -0.163 RESID 98 (L): 2.190 -0.085 ----- -0.269 1.085 0.422 RESID 99 (L): -2.443 0.134 ----- 0.068 0.492 -0.217 RESID 100 (K): -0.006 -0.064 ----- 0.216 0.050 -0.383 RESID 101 (D): 0.996 -0.083 ----- 0.925 -0.424 -0.132 RESID 102 (L): 2.223 0.019 ----- 1.204 0.676 0.398 RESID 103 (K): 0.273 0.082 ----- -0.625 -1.256 1.092 RESID 104 (A): 1.199 0.007 ----- 0.486 -0.271 0.080 RESID 105 (L): 1.700 -0.022 ----- 0.142 1.633 -0.577 RESID 106 (Q): -0.601 -0.346 ----- 0.300 1.275 0.327 RESID 107 (K): -1.297 -0.127 ----- 0.846 0.373 0.075 RESID 108 (R): -2.934 -0.061 ----- -0.210 1.334 -0.170 RESID 109 (V): -0.880 -0.321 ----- 1.089 0.765 -0.234 RESID 110 (Q): 2.148 -0.212 ----- 0.879 0.037 0.289 RESID 111 (D): -0.867 -0.099 ----- -0.599 -0.779 0.493 RESID 112 (S): 3.325 0.280 ----- -0.810 1.277 -1.082 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 92 Average Difference: -1.006 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 97 Average Difference: -0.015 +/- 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: 1.047 ppm Count: 92 Average Difference: -0.375 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 0.786 ppm Count: 86 Average Difference: -0.313 +/- 0.725 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 92 Average Difference: -0.068 +/- 0.455 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.033 0.189 RESID 19 (T): CA 63.013 63.013 65.373 -2.360 RESID 19 (T): CB 69.504 69.504 68.261 1.243 RESID 20 (A): N 125.065 125.065 124.047 1.018 RESID 20 (A): HA 4.150 4.150 3.695 0.455 RESID 20 (A): CA 54.956 54.956 54.817 0.139 RESID 20 (A): CB 18.997 18.997 17.690 1.307 RESID 20 (A): H 8.404 8.404 8.331 0.073 RESID 21 (T): N 109.840 109.840 112.126 -2.286 RESID 21 (T): HA 4.235 4.235 3.944 0.291 RESID 21 (T): CA 64.668 64.668 64.754 -0.087 RESID 21 (T): CB 68.923 68.923 67.918 1.005 RESID 21 (T): H 7.910 7.910 8.045 -0.135 RESID 22 (Q): N 122.037 122.037 120.609 1.428 RESID 22 (Q): HA 4.051 4.051 4.094 -0.043 RESID 22 (Q): CA 58.164 58.164 58.686 -0.522 RESID 22 (Q): CB 28.557 28.557 28.001 0.556 RESID 22 (Q): H 7.953 7.953 7.632 0.321 RESID 23 (R): N 118.944 118.944 119.516 -0.572 RESID 23 (R): HA 4.106 4.106 4.139 -0.033 RESID 23 (R): CA 58.092 58.092 58.807 -0.715 RESID 23 (R): CB 30.147 30.147 30.368 -0.221 RESID 23 (R): H 7.922 7.922 7.610 0.312 RESID 24 (F): N 116.543 116.543 114.825 1.718 RESID 24 (F): H 8.276 8.276 7.630 0.646 RESID 25 (H): HA 4.495 4.495 4.472 0.023 RESID 25 (H): CA 60.020 60.020 58.802 1.218 RESID 25 (H): CB 30.052 30.052 30.880 -0.827 RESID 26 (E): N 118.298 118.298 119.997 -1.699 RESID 26 (E): HA 3.990 3.990 4.066 -0.076 RESID 26 (E): CA 59.378 59.378 59.710 -0.332 RESID 26 (E): CB 29.312 29.312 29.122 0.190 RESID 26 (E): H 8.148 8.148 8.536 -0.388 RESID 27 (I): N 121.761 121.761 116.148 5.613 RESID 27 (I): HA 3.964 3.964 3.924 0.040 RESID 27 (I): CA 63.463 63.463 63.127 0.336 RESID 27 (I): CB 37.250 37.250 36.523 0.727 RESID 27 (I): H 8.165 8.165 8.026 0.139 RESID 28 (E): N 122.042 122.042 121.027 1.015 RESID 28 (E): HA 3.837 3.837 4.111 -0.274 RESID 28 (E): CA 60.628 60.628 59.801 0.827 RESID 28 (E): CB 30.006 30.006 29.396 0.610 RESID 28 (E): H 8.541 8.541 7.875 0.666 RESID 29 (K): N 117.967 117.967 119.164 -1.197 RESID 29 (K): HA 3.942 3.942 4.075 -0.133 RESID 29 (K): CA 59.741 59.741 59.239 0.502 RESID 29 (K): CB 32.452 32.452 31.959 0.493 RESID 29 (K): H 7.517 7.517 8.198 -0.681 RESID 30 (F): N 122.144 122.144 120.288 1.856 RESID 30 (F): HA 4.429 4.429 4.418 0.011 RESID 30 (F): CA 60.787 60.787 60.604 0.183 RESID 30 (F): CB 39.211 39.211 38.803 0.408 RESID 30 (F): H 8.066 8.066 7.988 0.078 RESID 31 (L): N 119.404 119.404 121.062 -1.658 RESID 31 (L): HA 3.734 3.734 3.975 -0.241 RESID 31 (L): CA 57.764 57.764 58.565 -0.801 RESID 31 (L): CB 41.436 41.436 42.006 -0.570 RESID 31 (L): H 8.739 8.739 8.487 0.252 RESID 32 (L): N 121.073 121.073 117.279 3.794 RESID 32 (L): HA 3.960 3.960 4.151 -0.191 RESID 32 (L): CA 58.332 58.332 58.332 -0.000 RESID 32 (L): CB 41.962 41.962 41.084 0.878 RESID 32 (L): H 7.736 7.736 7.723 0.013 RESID 33 (H): N 118.629 118.629 118.963 -0.334 RESID 33 (H): HA 4.346 4.346 4.344 0.002 RESID 33 (H): CA 59.645 59.645 58.288 1.357 RESID 33 (H): CB 30.301 30.301 29.893 0.408 RESID 33 (H): H 7.681 7.681 7.846 -0.165 RESID 34 (I): N 118.602 118.602 120.220 -1.618 RESID 34 (I): HA 3.805 3.805 3.640 0.165 RESID 34 (I): CA 63.507 63.507 64.933 -1.426 RESID 34 (I): CB 37.445 37.445 37.935 -0.490 RESID 34 (I): H 8.502 8.502 8.643 -0.141 RESID 35 (T): N 117.776 117.776 115.786 1.990 RESID 35 (T): HA 4.116 4.116 3.893 0.223 RESID 35 (T): CA 68.694 68.694 67.789 0.905 RESID 35 (T): CB 68.694 68.694 68.479 0.215 RESID 35 (T): H 7.726 7.726 7.866 -0.140 RESID 36 (H): N 118.130 118.130 120.449 -2.319 RESID 36 (H): HA 4.401 4.401 4.254 0.147 RESID 36 (H): CA 58.786 58.786 59.996 -1.210 RESID 36 (H): CB 29.070 29.070 30.070 -1.000 RESID 36 (H): H 7.177 7.177 7.898 -0.721 RESID 37 (E): N 119.301 119.301 118.351 0.950 RESID 37 (E): HA 4.050 4.050 4.168 -0.118 RESID 37 (E): CA 59.557 59.557 59.438 0.118 RESID 37 (E): CB 30.056 30.056 29.568 0.488 RESID 37 (E): H 7.335 7.335 7.942 -0.607 RESID 38 (V): N 122.744 122.744 119.590 3.154 RESID 38 (V): HA 3.422 3.422 3.618 -0.196 RESID 38 (V): CA 67.049 67.049 66.656 0.393 RESID 38 (V): CB 31.373 31.373 31.744 -0.371 RESID 38 (V): H 8.385 8.385 7.676 0.709 RESID 39 (D): N 120.471 120.471 119.997 0.474 RESID 39 (D): HA 4.147 4.147 4.323 -0.176 RESID 39 (D): CA 57.726 57.726 57.893 -0.167 RESID 39 (D): CB 40.387 40.387 40.666 -0.279 RESID 39 (D): H 8.054 8.054 7.750 0.304 RESID 40 (D): N 118.541 118.541 120.031 -1.490 RESID 40 (D): HA 4.420 4.420 4.356 0.064 RESID 40 (D): CA 57.487 57.487 57.704 -0.217 RESID 40 (D): CB 41.174 41.174 40.989 0.185 RESID 40 (D): H 7.587 7.587 7.830 -0.243 RESID 41 (L): N 123.241 123.241 116.511 6.730 RESID 41 (L): HA 4.168 4.168 4.219 -0.051 RESID 41 (L): CA 57.707 57.707 57.784 -0.077 RESID 41 (L): CB 41.909 41.909 41.117 0.792 RESID 41 (L): H 8.032 8.032 8.195 -0.163 RESID 42 (E): N 117.508 117.508 119.920 -2.412 RESID 42 (E): HA 3.920 3.920 4.040 -0.120 RESID 42 (E): CA 59.082 59.082 59.155 -0.073 RESID 42 (E): CB 29.863 29.863 29.655 0.208 RESID 42 (E): H 8.010 8.010 8.264 -0.254 RESID 43 (K): N 117.032 117.032 115.559 1.473 RESID 43 (K): HA 4.243 4.243 4.351 -0.108 RESID 43 (K): CA 58.251 58.251 57.575 0.675 RESID 43 (K): CB 33.507 33.507 32.357 1.150 RESID 43 (K): H 7.596 7.596 7.700 -0.104 RESID 44 (T): N 110.288 110.288 111.932 -1.644 RESID 44 (T): HA 4.271 4.271 4.419 -0.148 RESID 44 (T): CA 62.820 62.820 63.224 -0.404 RESID 44 (T): CB 70.733 70.733 69.939 0.794 RESID 44 (T): H 8.227 8.227 7.267 0.960 RESID 45 (G): N 112.257 112.257 107.810 4.447 RESID 45 (G): CA 46.661 46.661 46.252 0.409 RESID 45 (G): H 8.727 8.727 8.296 0.431 RESID 46 (N): N 118.416 118.416 117.268 1.148 RESID 46 (N): HA 4.469 4.469 4.259 0.210 RESID 46 (N): CA 54.297 54.297 53.843 0.454 RESID 46 (N): CB 39.110 39.110 36.621 2.489 RESID 46 (N): H 7.716 7.716 8.704 -0.988 RESID 47 (K): N 126.481 126.481 119.188 7.293 RESID 47 (K): HA 3.988 3.988 4.032 -0.044 RESID 47 (K): CA 59.191 59.191 58.575 0.616 RESID 47 (K): CB 32.513 32.513 32.603 -0.090 RESID 47 (K): H 8.770 8.770 8.523 0.247 RESID 48 (D): N 121.710 121.710 114.958 6.752 RESID 48 (D): HA 4.467 4.467 4.796 -0.329 RESID 48 (D): CA 57.635 57.635 54.135 3.500 RESID 48 (D): CB 40.444 40.444 41.627 -1.183 RESID 48 (D): H 8.229 8.229 8.107 0.122 RESID 49 (E): N 121.695 121.695 120.161 1.534 RESID 49 (E): HA 4.357 4.357 4.057 0.300 RESID 49 (E): H 8.048 8.048 8.630 -0.582 RESID 50 (K): N 120.099 120.099 119.897 0.202 RESID 50 (K): HA 3.651 3.651 3.925 -0.274 RESID 50 (K): CA 60.837 60.837 60.489 0.348 RESID 50 (K): CB 32.967 32.967 31.736 1.230 RESID 50 (K): H 7.975 7.975 8.516 -0.541 RESID 51 (A): N 118.238 118.238 119.914 -1.676 RESID 51 (A): HA 3.989 3.989 4.005 -0.016 RESID 51 (A): CA 55.393 55.393 54.990 0.403 RESID 51 (A): CB 18.212 18.212 18.331 -0.119 RESID 51 (A): H 7.614 7.614 8.355 -0.741 RESID 52 (R): N 120.311 120.311 119.573 0.738 RESID 52 (R): HA 5.891 5.891 4.126 1.765 RESID 52 (R): CA 60.050 60.050 58.300 1.750 RESID 52 (R): CB 30.411 30.411 30.027 0.384 RESID 52 (R): H 7.883 7.883 7.740 0.143 RESID 53 (L): N 119.541 119.541 119.515 0.026 RESID 53 (L): HA 3.946 3.946 4.183 -0.237 RESID 53 (L): CA 58.489 58.489 58.263 0.226 RESID 53 (L): CB 42.442 42.442 41.199 1.243 RESID 53 (L): H 8.553 8.553 8.625 -0.072 RESID 54 (L): N 117.789 117.789 120.334 -2.545 RESID 54 (L): HA 4.065 4.065 3.852 0.213 RESID 54 (L): CA 58.642 58.642 58.183 0.459 RESID 54 (L): CB 41.319 41.319 41.352 -0.033 RESID 54 (L): H 8.341 8.341 8.318 0.023 RESID 55 (R): N 121.176 121.176 117.989 3.187 RESID 55 (R): HA 4.068 4.068 4.061 0.007 RESID 55 (R): CA 60.325 60.325 59.114 1.211 RESID 55 (R): CB 30.070 30.070 29.941 0.129 RESID 55 (R): H 7.864 7.864 7.773 0.091 RESID 56 (E): N 119.256 119.256 120.177 -0.921 RESID 56 (E): HA 4.060 4.060 4.117 -0.057 RESID 56 (E): CA 59.894 59.894 59.567 0.327 RESID 56 (E): CB 29.901 29.901 29.315 0.586 RESID 56 (E): H 8.390 8.390 7.755 0.635 RESID 57 (L): N 120.312 120.312 118.296 2.016 RESID 57 (L): HA 4.128 4.128 4.211 -0.083 RESID 57 (L): CA 58.621 58.621 58.230 0.391 RESID 57 (L): CB 42.229 42.229 41.344 0.885 RESID 57 (L): H 8.802 8.802 8.230 0.572 RESID 58 (T): N 117.791 117.791 117.429 0.362 RESID 58 (T): HA 4.341 4.341 3.808 0.533 RESID 58 (T): CA 67.542 67.542 67.130 0.412 RESID 58 (T): CB 69.157 69.157 68.642 0.515 RESID 58 (T): H 8.182 8.182 7.863 0.319 RESID 59 (V): N 123.554 123.554 121.207 2.347 RESID 59 (V): HA 3.723 3.723 3.560 0.163 RESID 59 (V): CA 66.855 66.855 66.761 0.094 RESID 59 (V): H 7.978 7.978 8.440 -0.462 RESID 60 (S): N 116.859 116.859 114.457 2.402 RESID 60 (S): HA 4.155 4.155 1.064 3.091 RESID 60 (S): CA 63.412 63.412 61.131 2.281 RESID 60 (S): H 7.715 7.715 7.530 0.185 RESID 61 (E): N 124.072 124.072 120.436 3.636 RESID 61 (E): HA 3.626 3.626 3.784 -0.158 RESID 61 (E): CA 60.502 60.502 59.081 1.421 RESID 61 (E): CB 29.794 29.794 29.488 0.306 RESID 61 (E): H 8.517 8.517 8.079 0.438 RESID 62 (A): N 120.467 120.467 121.778 -1.311 RESID 62 (A): HA 4.149 4.149 4.083 0.066 RESID 62 (A): CA 55.226 55.226 54.990 0.236 RESID 62 (A): CB 17.845 17.845 18.149 -0.304 RESID 62 (A): H 7.853 7.853 7.633 0.220 RESID 63 (F): N 119.936 119.936 117.872 2.064 RESID 63 (F): HA 4.265 4.265 4.152 0.113 RESID 63 (F): CA 61.536 61.536 58.843 2.693 RESID 63 (F): CB 39.192 39.192 37.351 1.841 RESID 63 (F): H 7.946 7.946 7.223 0.723 RESID 64 (I): N 122.630 122.630 119.540 3.090 RESID 64 (I): HA 3.620 3.620 3.194 0.426 RESID 64 (I): CA 66.358 66.358 64.043 2.315 RESID 64 (I): CB 38.381 38.381 36.475 1.905 RESID 64 (I): H 8.595 8.595 7.808 0.787 RESID 65 (E): N 120.257 120.257 119.821 0.436 RESID 65 (E): HA 4.589 4.589 3.954 0.635 RESID 65 (E): CA 59.356 59.356 59.890 -0.534 RESID 65 (E): CB 29.601 29.601 29.342 0.259 RESID 65 (E): H 9.078 9.078 7.897 1.181 RESID 66 (G): N 108.368 108.368 106.707 1.661 RESID 66 (G): CA 47.153 47.153 46.772 0.381 RESID 66 (G): H 8.379 8.379 8.411 -0.032 RESID 67 (S): N 119.358 119.358 117.375 1.983 RESID 67 (S): HA 3.988 3.988 4.100 -0.112 RESID 67 (S): CA 62.501 62.501 60.965 1.536 RESID 67 (S): CB 63.441 63.441 63.184 0.257 RESID 67 (S): H 7.694 7.694 8.232 -0.538 RESID 68 (R): N 121.212 121.212 120.486 0.726 RESID 68 (R): HA 3.908 3.908 3.822 0.086 RESID 68 (R): CA 61.041 61.041 59.446 1.595 RESID 68 (R): CB 30.757 30.757 30.039 0.718 RESID 68 (R): H 8.684 8.684 8.023 0.661 RESID 69 (G): N 124.556 124.556 106.713 17.843 RESID 69 (G): CA 47.263 47.263 46.658 0.605 RESID 69 (G): H 8.068 8.068 7.904 0.164 RESID 70 (Y): N 123.123 123.123 123.835 -0.712 RESID 70 (Y): HA 4.069 4.069 4.063 0.006 RESID 70 (Y): CA 60.820 60.820 61.249 -0.430 RESID 70 (Y): CB 37.747 37.747 38.395 -0.647 RESID 70 (Y): H 7.337 7.337 7.469 -0.132 RESID 71 (F): N 117.809 117.809 117.349 0.460 RESID 71 (F): HA 3.667 3.667 3.907 -0.240 RESID 71 (F): CA 60.489 60.489 59.795 0.694 RESID 71 (F): CB 38.749 38.749 37.383 1.366 RESID 71 (F): H 7.965 7.965 7.366 0.599 RESID 72 (Q): N 115.519 115.519 117.877 -2.358 RESID 72 (Q): HA 3.858 3.858 3.838 0.020 RESID 72 (Q): CA 59.608 59.608 58.969 0.638 RESID 72 (Q): CB 28.996 28.996 28.235 0.761 RESID 72 (Q): H 8.522 8.522 7.883 0.639 RESID 73 (R): N 118.947 118.947 118.748 0.199 RESID 73 (R): HA 3.872 3.872 3.978 -0.106 RESID 73 (R): CA 59.921 59.921 59.091 0.830 RESID 73 (R): CB 30.086 30.086 29.905 0.181 RESID 73 (R): H 7.677 7.677 7.465 0.212 RESID 74 (E): N 121.204 121.204 120.063 1.141 RESID 74 (E): HA 3.682 3.682 4.036 -0.354 RESID 74 (E): CA 58.934 58.934 58.732 0.202 RESID 74 (E): CB 29.693 29.693 28.791 0.902 RESID 74 (E): H 7.897 7.897 7.755 0.142 RESID 75 (L): N 115.348 115.348 119.486 -4.138 RESID 75 (L): HA 4.060 4.060 4.118 -0.058 RESID 75 (L): CA 56.894 56.894 57.411 -0.517 RESID 75 (L): CB 42.330 42.330 41.708 0.622 RESID 75 (L): H 7.746 7.746 7.575 0.171 RESID 76 (K): N 117.429 117.429 118.723 -1.294 RESID 76 (K): HA 4.200 4.200 4.120 0.080 RESID 76 (K): CA 56.608 56.608 57.815 -1.207 RESID 76 (K): CB 32.883 32.883 31.913 0.970 RESID 76 (K): H 7.233 7.233 8.094 -0.861 RESID 77 (R): N 120.555 120.555 119.128 1.427 RESID 77 (R): HA 4.126 4.126 4.086 0.040 RESID 77 (R): CA 57.699 57.699 58.771 -1.072 RESID 77 (R): CB 31.798 31.798 30.428 1.370 RESID 77 (R): H 7.701 7.701 8.226 -0.525 RESID 78 (T): N 111.768 111.768 109.224 2.544 RESID 78 (T): HA 4.414 4.414 3.898 0.516 RESID 78 (T): CA 62.557 62.557 65.334 -2.777 RESID 78 (T): CB 69.221 69.221 67.118 2.103 RESID 78 (T): H 8.638 8.638 7.801 0.838 RESID 79 (D): N 120.616 120.616 122.118 -1.502 RESID 79 (D): HA 4.632 4.632 4.546 0.086 RESID 79 (D): CA 52.962 52.962 54.383 -1.421 RESID 79 (D): CB 40.246 40.246 41.184 -0.938 RESID 79 (D): H 8.465 8.465 8.269 0.196 RESID 80 (L): N 120.063 120.063 120.379 -0.316 RESID 80 (L): HA 4.245 4.245 4.197 0.048 RESID 80 (L): CA 55.212 55.212 55.712 -0.500 RESID 80 (L): CB 43.795 43.795 42.774 1.021 RESID 80 (L): H 7.157 7.157 8.129 -0.972 RESID 81 (D): N 125.396 125.396 121.334 4.062 RESID 81 (D): HA 4.569 4.569 4.863 -0.294 RESID 81 (D): CA 53.977 53.977 52.991 0.986 RESID 81 (D): CB 42.800 42.800 42.570 0.230 RESID 81 (D): H 8.926 8.926 8.030 0.896 RESID 82 (L): N 122.508 122.508 121.572 0.936 RESID 82 (L): HA 3.838 3.838 4.060 -0.222 RESID 82 (L): CA 58.821 58.821 57.896 0.925 RESID 82 (L): CB 42.195 42.195 41.817 0.378 RESID 82 (L): H 8.281 8.281 8.390 -0.109 RESID 83 (L): N 119.413 119.413 119.509 -0.096 RESID 83 (L): HA 4.072 4.072 3.918 0.154 RESID 83 (L): CA 58.028 58.028 58.578 -0.550 RESID 83 (L): CB 41.351 41.351 40.789 0.562 RESID 83 (L): H 8.149 8.149 7.955 0.194 RESID 84 (E): N 119.941 119.941 118.326 1.615 RESID 84 (E): HA 3.846 3.846 3.621 0.225 RESID 84 (E): CA 58.523 58.523 58.823 -0.300 RESID 84 (E): CB 30.212 30.212 28.703 1.509 RESID 84 (E): H 7.725 7.725 7.750 -0.025 RESID 85 (K): N 119.400 119.400 119.360 0.040 RESID 85 (K): HA 3.801 3.801 3.919 -0.118 RESID 85 (K): CA 60.820 60.820 59.049 1.771 RESID 85 (K): CB 32.915 32.915 32.502 0.413 RESID 85 (K): H 8.117 8.117 7.618 0.499 RESID 86 (F): N 117.969 117.969 119.604 -1.635 RESID 86 (F): HA 4.289 4.289 4.116 0.173 RESID 86 (F): CA 60.869 60.869 61.142 -0.273 RESID 86 (F): CB 38.755 38.755 38.818 -0.063 RESID 86 (F): H 7.975 7.975 8.585 -0.610 RESID 87 (N): N 118.904 118.904 118.299 0.605 RESID 87 (N): HA 4.361 4.361 4.184 0.177 RESID 87 (N): CA 56.268 56.268 56.887 -0.619 RESID 87 (N): CB 38.098 38.098 38.505 -0.407 RESID 87 (N): H 8.259 8.259 7.746 0.513 RESID 88 (F): N 121.068 121.068 118.174 2.894 RESID 88 (F): HA 4.266 4.266 3.740 0.526 RESID 88 (F): CA 59.787 59.787 58.110 1.677 RESID 88 (F): CB 38.030 38.030 37.634 0.396 RESID 88 (F): H 8.618 8.618 7.325 1.293 RESID 89 (E): N 120.500 120.500 120.550 -0.050 RESID 89 (E): HA 3.853 3.853 3.961 -0.108 RESID 89 (E): CA 60.497 60.497 59.017 1.480 RESID 89 (E): CB 29.511 29.511 29.015 0.496 RESID 89 (E): H 8.709 8.709 8.658 0.051 RESID 90 (A): N 123.117 123.117 121.705 1.412 RESID 90 (A): HA 4.038 4.038 3.933 0.105 RESID 90 (A): CA 55.001 55.001 54.617 0.384 RESID 90 (A): CB 17.948 17.948 17.877 0.071 RESID 90 (A): H 8.158 8.158 7.882 0.276 RESID 91 (A): N 122.919 122.919 121.087 1.832 RESID 91 (A): HA 3.951 3.951 4.023 -0.072 RESID 91 (A): CA 55.279 55.279 54.536 0.743 RESID 91 (A): CB 17.666 17.666 18.178 -0.512 RESID 91 (A): H 7.841 7.841 8.056 -0.215 RESID 92 (L): N 119.956 119.956 119.624 0.332 RESID 92 (L): HA 4.047 4.047 4.131 -0.084 RESID 92 (L): CA 58.459 58.459 58.346 0.113 RESID 92 (L): CB 42.159 42.159 41.922 0.237 RESID 92 (L): H 8.091 8.091 8.606 -0.515 RESID 93 (A): N 120.763 120.763 120.992 -0.229 RESID 93 (A): HA 4.130 4.130 4.114 0.016 RESID 93 (A): CA 55.404 55.404 55.054 0.350 RESID 93 (A): CB 17.870 17.870 18.157 -0.287 RESID 93 (A): H 7.774 7.774 7.855 -0.081 RESID 94 (T): N 117.510 117.510 115.859 1.651 RESID 94 (T): HA 4.234 4.234 4.036 0.198 RESID 94 (T): CA 67.364 67.364 67.394 -0.030 RESID 94 (T): CB 68.779 68.779 68.928 -0.149 RESID 94 (T): H 8.188 8.188 7.779 0.409 RESID 95 (G): N 110.009 110.009 109.374 0.635 RESID 95 (G): CA 48.150 48.150 46.908 1.242 RESID 95 (G): H 8.547 8.547 8.905 -0.358 RESID 96 (D): N 121.634 121.634 123.361 -1.727 RESID 96 (D): HA 4.268 4.268 4.397 -0.129 RESID 96 (D): CA 57.936 57.936 57.850 0.086 RESID 96 (D): CB 40.640 40.640 40.828 -0.188 RESID 96 (D): H 8.548 8.548 8.306 0.242 RESID 97 (L): N 122.599 122.599 119.576 3.023 RESID 97 (L): HA 4.008 4.008 4.189 -0.181 RESID 97 (L): CA 58.442 58.442 58.324 0.118 RESID 97 (L): CB 41.929 41.929 41.761 0.168 RESID 97 (L): H 7.618 7.618 7.665 -0.047 RESID 98 (L): N 119.913 119.913 116.634 3.279 RESID 98 (L): HA 4.031 4.031 4.333 -0.302 RESID 98 (L): CA 57.808 57.808 57.672 0.136 RESID 98 (L): CB 42.361 42.361 41.338 1.023 RESID 98 (L): H 8.224 8.224 7.683 0.541 RESID 99 (L): N 118.616 118.616 120.965 -2.349 RESID 99 (L): HA 3.975 3.975 3.991 -0.016 RESID 99 (L): CA 58.069 58.069 57.758 0.311 RESID 99 (L): CB 42.165 42.165 40.874 1.291 RESID 99 (L): H 8.359 8.359 8.684 -0.325 RESID 100 (K): N 118.988 118.988 119.473 -0.485 RESID 100 (K): HA 3.884 3.884 4.002 -0.118 RESID 100 (K): CA 60.267 60.267 59.706 0.561 RESID 100 (K): CB 32.171 32.171 32.083 0.088 RESID 100 (K): H 7.566 7.566 8.049 -0.483 RESID 101 (D): N 121.591 121.591 121.002 0.589 RESID 101 (D): HA 4.397 4.397 4.499 -0.102 RESID 101 (D): CA 57.696 57.696 57.188 0.508 RESID 101 (D): CB 40.405 40.405 41.019 -0.614 RESID 101 (D): H 7.743 7.743 7.819 -0.076 RESID 102 (L): N 123.215 123.215 120.658 2.557 RESID 102 (L): HA 3.850 3.850 3.900 -0.050 RESID 102 (L): CA 59.841 59.841 58.226 1.615 RESID 102 (L): CB 42.572 42.572 41.770 0.802 RESID 102 (L): H 8.760 8.760 8.390 0.370 RESID 103 (K): N 119.648 119.648 118.182 1.466 RESID 103 (K): HA 4.068 4.068 3.999 0.069 RESID 103 (K): CA 58.792 58.792 59.569 -0.777 RESID 103 (K): CB 31.132 31.132 31.900 -0.768 RESID 103 (K): H 8.883 8.883 7.838 1.045 RESID 104 (A): N 122.844 122.844 121.595 1.249 RESID 104 (A): HA 4.160 4.160 4.215 -0.055 RESID 104 (A): CA 55.300 55.300 54.775 0.525 RESID 104 (A): CB 18.020 18.020 18.275 -0.255 RESID 104 (A): H 7.721 7.721 7.599 0.122 RESID 105 (L): N 120.380 120.380 119.192 1.188 RESID 105 (L): HA 3.992 3.992 4.067 -0.075 RESID 105 (L): CA 58.186 58.186 57.950 0.236 RESID 105 (L): CB 42.804 42.804 41.203 1.601 RESID 105 (L): H 7.762 7.762 8.121 -0.359 RESID 106 (Q): N 118.781 118.781 119.418 -0.637 RESID 106 (Q): HA 3.585 3.585 3.901 -0.316 RESID 106 (Q): CA 59.977 59.977 59.339 0.638 RESID 106 (Q): CB 29.627 29.627 28.502 1.125 RESID 106 (Q): H 8.658 8.658 7.948 0.710 RESID 107 (K): N 118.977 118.977 119.300 -0.323 RESID 107 (K): HA 3.948 3.948 4.085 -0.137 RESID 107 (K): CA 59.495 59.495 58.391 1.104 RESID 107 (K): CB 32.423 32.423 31.771 0.652 RESID 107 (K): H 7.786 7.786 7.710 0.076 RESID 108 (R): N 117.470 117.470 119.916 -2.446 RESID 108 (R): HA 4.003 4.003 4.074 -0.071 RESID 108 (R): CA 59.582 59.582 59.558 0.024 RESID 108 (R): CB 31.628 31.628 30.296 1.332 RESID 108 (R): H 7.469 7.469 7.643 -0.174 RESID 109 (V): N 117.865 117.865 119.572 -1.707 RESID 109 (V): HA 3.482 3.482 3.780 -0.298 RESID 109 (V): CA 66.611 66.611 65.652 0.959 RESID 109 (V): CB 32.211 32.211 31.100 1.111 RESID 109 (V): H 8.084 8.084 8.444 -0.360 RESID 110 (Q): N 119.617 119.617 118.414 1.203 RESID 110 (Q): HA 3.876 3.876 4.059 -0.183 RESID 110 (Q): CA 59.234 59.234 58.909 0.325 RESID 110 (Q): CB 29.024 29.024 28.553 0.471 RESID 110 (Q): H 8.512 8.512 8.429 0.083 RESID 111 (D): N 117.490 117.490 119.952 -2.462 RESID 111 (D): HA 4.491 4.491 4.568 -0.077 RESID 111 (D): CA 55.281 55.281 56.123 -0.842 RESID 111 (D): CB 40.835 40.835 40.631 0.204 RESID 111 (D): H 8.194 8.194 8.322 -0.128 RESID 112 (S): N 116.625 116.625 114.352 2.273 RESID 112 (S): HA 4.288 4.288 4.298 -0.010 RESID 112 (S): CA 59.770 59.770 60.095 -0.325 RESID 112 (S): CB 63.990 63.990 63.489 0.501 RESID 112 (S): H 7.479 7.479 7.727 -0.248 N HA C CA CB H RESID 20 (A): 1.018 0.455 ----- 0.139 1.307 0.073 RESID 21 (T): -2.286 0.291 ----- -0.087 1.005 -0.135 RESID 22 (Q): 1.428 -0.043 ----- -0.522 0.556 0.321 RESID 23 (R): -0.572 -0.033 ----- -0.715 -0.221 0.312 RESID 24 (F): 1.718 ----- ----- ----- ----- 0.646 RESID 25 (H): ----- 0.023 ----- 1.218 -0.827 ----- RESID 26 (E): -1.699 -0.076 ----- -0.332 0.190 -0.388 RESID 27 (I): 5.613 0.040 ----- 0.336 0.727 0.139 RESID 28 (E): 1.015 -0.274 ----- 0.827 0.610 0.666 RESID 29 (K): -1.197 -0.133 ----- 0.502 0.493 -0.681 RESID 30 (F): 1.856 0.011 ----- 0.183 0.408 0.078 RESID 31 (L): -1.658 -0.241 ----- -0.801 -0.570 0.252 RESID 32 (L): 3.794 -0.191 ----- -0.000 0.878 0.013 RESID 33 (H): -0.334 0.002 ----- 1.357 0.408 -0.165 RESID 34 (I): -1.618 0.165 ----- -1.426 -0.490 -0.141 RESID 35 (T): 1.990 0.223 ----- 0.905 0.215 -0.140 RESID 36 (H): -2.319 0.147 ----- -1.210 -1.000 -0.721 RESID 37 (E): 0.950 -0.118 ----- 0.118 0.488 -0.607 RESID 38 (V): 3.154 -0.196 ----- 0.393 -0.371 0.709 RESID 39 (D): 0.474 -0.176 ----- -0.167 -0.279 0.304 RESID 40 (D): -1.490 0.064 ----- -0.217 0.185 -0.243 RESID 41 (L): 6.730 -0.051 ----- -0.077 0.792 -0.163 RESID 42 (E): -2.412 -0.120 ----- -0.073 0.208 -0.254 RESID 43 (K): 1.473 -0.108 ----- 0.675 1.150 -0.104 RESID 44 (T): -1.644 -0.148 ----- -0.404 0.794 0.960 RESID 45 (G): 4.447 ----- ----- 0.409 ----- 0.431 RESID 46 (N): 1.148 0.210 ----- 0.454 2.489 -0.988 RESID 47 (K): 7.293 -0.044 ----- 0.616 -0.090 0.247 RESID 48 (D): 6.752 -0.329 ----- 3.500 -1.183 0.122 RESID 49 (E): 1.534 0.300 ----- ----- ----- -0.582 RESID 50 (K): 0.202 -0.274 ----- 0.348 1.230 -0.541 RESID 51 (A): -1.676 -0.016 ----- 0.403 -0.119 -0.741 RESID 52 (R): 0.738 1.765 ----- 1.750 0.384 0.143 RESID 53 (L): 0.026 -0.237 ----- 0.226 1.243 -0.072 RESID 54 (L): -2.545 0.213 ----- 0.459 -0.033 0.023 RESID 55 (R): 3.187 0.007 ----- 1.211 0.129 0.091 RESID 56 (E): -0.921 -0.057 ----- 0.327 0.586 0.635 RESID 57 (L): 2.016 -0.083 ----- 0.391 0.885 0.572 RESID 58 (T): 0.362 0.533 ----- 0.412 0.515 0.319 RESID 59 (V): 2.347 0.163 ----- 0.094 ----- -0.462 RESID 60 (S): 2.402 3.091 ----- 2.281 ----- 0.185 RESID 61 (E): 3.636 -0.158 ----- 1.421 0.306 0.438 RESID 62 (A): -1.311 0.066 ----- 0.236 -0.304 0.220 RESID 63 (F): 2.064 0.113 ----- 2.693 1.841 0.723 RESID 64 (I): 3.090 0.426 ----- 2.315 1.905 0.787 RESID 65 (E): 0.436 0.635 ----- -0.534 0.259 1.181 RESID 66 (G): 1.661 ----- ----- 0.381 ----- -0.032 RESID 67 (S): 1.983 -0.112 ----- 1.536 0.257 -0.538 RESID 68 (R): 0.726 0.086 ----- 1.595 0.718 0.661 RESID 69 (G): 17.843 ----- ----- 0.605 ----- 0.164 RESID 70 (Y): -0.712 0.006 ----- -0.430 -0.647 -0.132 RESID 71 (F): 0.460 -0.240 ----- 0.694 1.366 0.599 RESID 72 (Q): -2.358 0.020 ----- 0.638 0.761 0.639 RESID 73 (R): 0.199 -0.106 ----- 0.830 0.181 0.212 RESID 74 (E): 1.141 -0.354 ----- 0.202 0.902 0.142 RESID 75 (L): -4.138 -0.058 ----- -0.517 0.622 0.171 RESID 76 (K): -1.294 0.080 ----- -1.207 0.970 -0.861 RESID 77 (R): 1.427 0.040 ----- -1.072 1.370 -0.525 RESID 78 (T): 2.544 0.516 ----- -2.777 2.103 0.838 RESID 79 (D): -1.502 0.086 ----- -1.421 -0.938 0.196 RESID 80 (L): -0.316 0.048 ----- -0.500 1.021 -0.972 RESID 81 (D): 4.062 -0.294 ----- 0.986 0.230 0.896 RESID 82 (L): 0.936 -0.222 ----- 0.925 0.378 -0.109 RESID 83 (L): -0.096 0.154 ----- -0.550 0.562 0.194 RESID 84 (E): 1.615 0.225 ----- -0.300 1.509 -0.025 RESID 85 (K): 0.040 -0.118 ----- 1.771 0.413 0.499 RESID 86 (F): -1.635 0.173 ----- -0.273 -0.063 -0.610 RESID 87 (N): 0.605 0.177 ----- -0.619 -0.407 0.513 RESID 88 (F): 2.894 0.526 ----- 1.677 0.396 1.293 RESID 89 (E): -0.050 -0.108 ----- 1.480 0.496 0.051 RESID 90 (A): 1.412 0.105 ----- 0.384 0.071 0.276 RESID 91 (A): 1.832 -0.072 ----- 0.743 -0.512 -0.215 RESID 92 (L): 0.332 -0.084 ----- 0.113 0.237 -0.515 RESID 93 (A): -0.229 0.016 ----- 0.350 -0.287 -0.081 RESID 94 (T): 1.651 0.198 ----- -0.030 -0.149 0.409 RESID 95 (G): 0.635 ----- ----- 1.242 ----- -0.358 RESID 96 (D): -1.727 -0.129 ----- 0.086 -0.188 0.242 RESID 97 (L): 3.023 -0.181 ----- 0.118 0.168 -0.047 RESID 98 (L): 3.279 -0.302 ----- 0.136 1.023 0.541 RESID 99 (L): -2.349 -0.016 ----- 0.311 1.291 -0.325 RESID 100 (K): -0.485 -0.118 ----- 0.561 0.088 -0.483 RESID 101 (D): 0.589 -0.102 ----- 0.508 -0.614 -0.076 RESID 102 (L): 2.557 -0.050 ----- 1.615 0.802 0.370 RESID 103 (K): 1.466 0.069 ----- -0.777 -0.768 1.045 RESID 104 (A): 1.249 -0.055 ----- 0.525 -0.255 0.122 RESID 105 (L): 1.188 -0.075 ----- 0.236 1.601 -0.359 RESID 106 (Q): -0.637 -0.316 ----- 0.638 1.125 0.710 RESID 107 (K): -0.323 -0.137 ----- 1.104 0.652 0.076 RESID 108 (R): -2.446 -0.071 ----- 0.024 1.332 -0.174 RESID 109 (V): -1.707 -0.298 ----- 0.959 1.111 -0.360 RESID 110 (Q): 1.203 -0.183 ----- 0.325 0.471 0.083 RESID 111 (D): -2.462 -0.077 ----- -0.842 0.204 -0.128 RESID 112 (S): 2.273 -0.010 ----- -0.325 0.501 -0.248 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 92 Average Difference: -0.930 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 97 Average Difference: -0.044 +/- 0.414 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: 1.024 ppm Count: 92 Average Difference: -0.315 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 86 Average Difference: -0.442 +/- 0.728 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 92 Average Difference: -0.079 +/- 0.485 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.062 0.160 RESID 19 (T): CA 63.013 63.013 65.675 -2.662 RESID 19 (T): CB 69.504 69.504 68.994 0.510 RESID 20 (A): N 125.065 125.065 124.650 0.415 RESID 20 (A): HA 4.150 4.150 3.987 0.163 RESID 20 (A): CA 54.956 54.956 55.126 -0.170 RESID 20 (A): CB 18.997 18.997 18.076 0.921 RESID 20 (A): H 8.404 8.404 8.110 0.294 RESID 21 (T): N 109.840 109.840 111.944 -2.104 RESID 21 (T): HA 4.235 4.235 4.011 0.224 RESID 21 (T): CA 64.668 64.668 65.296 -0.628 RESID 21 (T): CB 68.923 68.923 67.693 1.230 RESID 21 (T): H 7.910 7.910 8.174 -0.264 RESID 22 (Q): N 122.037 122.037 119.987 2.050 RESID 22 (Q): HA 4.051 4.051 3.613 0.438 RESID 22 (Q): CA 58.164 58.164 58.470 -0.306 RESID 22 (Q): CB 28.557 28.557 28.089 0.468 RESID 22 (Q): H 7.953 7.953 7.476 0.477 RESID 23 (R): N 118.944 118.944 120.348 -1.404 RESID 23 (R): HA 4.106 4.106 4.072 0.034 RESID 23 (R): CA 58.092 58.092 58.415 -0.323 RESID 23 (R): CB 30.147 30.147 30.127 0.020 RESID 23 (R): H 7.922 7.922 7.302 0.620 RESID 24 (F): N 116.543 116.543 115.602 0.941 RESID 24 (F): H 8.276 8.276 7.635 0.641 RESID 25 (H): HA 4.495 4.495 4.549 -0.054 RESID 25 (H): CA 60.020 60.020 58.708 1.312 RESID 25 (H): CB 30.052 30.052 30.323 -0.271 RESID 26 (E): N 118.298 118.298 119.395 -1.097 RESID 26 (E): HA 3.990 3.990 4.140 -0.150 RESID 26 (E): CA 59.378 59.378 60.145 -0.767 RESID 26 (E): CB 29.312 29.312 29.267 0.045 RESID 26 (E): H 8.148 8.148 8.725 -0.577 RESID 27 (I): N 121.761 121.761 117.765 3.996 RESID 27 (I): HA 3.964 3.964 3.729 0.235 RESID 27 (I): CA 63.463 63.463 63.458 0.005 RESID 27 (I): CB 37.250 37.250 36.634 0.616 RESID 27 (I): H 8.165 8.165 7.982 0.183 RESID 28 (E): N 122.042 122.042 121.295 0.747 RESID 28 (E): HA 3.837 3.837 3.985 -0.148 RESID 28 (E): CA 60.628 60.628 60.286 0.342 RESID 28 (E): CB 30.006 30.006 29.383 0.623 RESID 28 (E): H 8.541 8.541 7.744 0.797 RESID 29 (K): N 117.967 117.967 118.712 -0.745 RESID 29 (K): HA 3.942 3.942 4.090 -0.148 RESID 29 (K): CA 59.741 59.741 59.347 0.394 RESID 29 (K): CB 32.452 32.452 32.313 0.139 RESID 29 (K): H 7.517 7.517 7.824 -0.307 RESID 30 (F): N 122.144 122.144 120.404 1.740 RESID 30 (F): HA 4.429 4.429 4.279 0.150 RESID 30 (F): CA 60.787 60.787 61.387 -0.600 RESID 30 (F): CB 39.211 39.211 38.594 0.617 RESID 30 (F): H 8.066 8.066 8.058 0.008 RESID 31 (L): N 119.404 119.404 119.775 -0.371 RESID 31 (L): HA 3.734 3.734 4.011 -0.277 RESID 31 (L): CA 57.764 57.764 58.911 -1.147 RESID 31 (L): CB 41.436 41.436 41.665 -0.229 RESID 31 (L): H 8.739 8.739 8.519 0.220 RESID 32 (L): N 121.073 121.073 118.743 2.330 RESID 32 (L): HA 3.960 3.960 4.087 -0.127 RESID 32 (L): CA 58.332 58.332 58.549 -0.217 RESID 32 (L): CB 41.962 41.962 41.190 0.772 RESID 32 (L): H 7.736 7.736 7.602 0.134 RESID 33 (H): N 118.629 118.629 119.887 -1.258 RESID 33 (H): HA 4.346 4.346 4.434 -0.088 RESID 33 (H): CA 59.645 59.645 59.771 -0.126 RESID 33 (H): CB 30.301 30.301 30.806 -0.505 RESID 33 (H): H 7.681 7.681 8.403 -0.722 RESID 34 (I): N 118.602 118.602 120.030 -1.428 RESID 34 (I): HA 3.805 3.805 3.909 -0.104 RESID 34 (I): CA 63.507 63.507 64.325 -0.818 RESID 34 (I): CB 37.445 37.445 37.309 0.135 RESID 34 (I): H 8.502 8.502 8.864 -0.362 RESID 35 (T): N 117.776 117.776 115.996 1.780 RESID 35 (T): HA 4.116 4.116 4.002 0.114 RESID 35 (T): CA 68.694 68.694 67.267 1.427 RESID 35 (T): CB 68.694 68.694 68.269 0.425 RESID 35 (T): H 7.726 7.726 7.893 -0.167 RESID 36 (H): N 118.130 118.130 120.737 -2.607 RESID 36 (H): HA 4.401 4.401 4.145 0.256 RESID 36 (H): CA 58.786 58.786 58.619 0.167 RESID 36 (H): CB 29.070 29.070 29.979 -0.909 RESID 36 (H): H 7.177 7.177 7.826 -0.649 RESID 37 (E): N 119.301 119.301 117.995 1.306 RESID 37 (E): HA 4.050 4.050 3.954 0.096 RESID 37 (E): CA 59.557 59.557 59.568 -0.011 RESID 37 (E): CB 30.056 30.056 29.480 0.576 RESID 37 (E): H 7.335 7.335 7.974 -0.639 RESID 38 (V): N 122.744 122.744 119.880 2.864 RESID 38 (V): HA 3.422 3.422 3.677 -0.255 RESID 38 (V): CA 67.049 67.049 66.940 0.109 RESID 38 (V): CB 31.373 31.373 31.587 -0.214 RESID 38 (V): H 8.385 8.385 7.694 0.691 RESID 39 (D): N 120.471 120.471 120.589 -0.118 RESID 39 (D): HA 4.147 4.147 4.416 -0.269 RESID 39 (D): CA 57.726 57.726 57.693 0.033 RESID 39 (D): CB 40.387 40.387 40.276 0.111 RESID 39 (D): H 8.054 8.054 7.896 0.158 RESID 40 (D): N 118.541 118.541 119.980 -1.439 RESID 40 (D): HA 4.420 4.420 4.381 0.039 RESID 40 (D): CA 57.487 57.487 57.785 -0.298 RESID 40 (D): CB 41.174 41.174 41.007 0.167 RESID 40 (D): H 7.587 7.587 7.900 -0.313 RESID 41 (L): N 123.241 123.241 117.131 6.110 RESID 41 (L): HA 4.168 4.168 4.139 0.029 RESID 41 (L): CA 57.707 57.707 58.397 -0.690 RESID 41 (L): CB 41.909 41.909 41.053 0.855 RESID 41 (L): H 8.032 8.032 8.207 -0.175 RESID 42 (E): N 117.508 117.508 119.644 -2.136 RESID 42 (E): HA 3.920 3.920 4.041 -0.121 RESID 42 (E): CA 59.082 59.082 59.172 -0.090 RESID 42 (E): CB 29.863 29.863 29.789 0.074 RESID 42 (E): H 8.010 8.010 8.278 -0.268 RESID 43 (K): N 117.032 117.032 115.009 2.023 RESID 43 (K): HA 4.243 4.243 4.351 -0.108 RESID 43 (K): CA 58.251 58.251 57.514 0.737 RESID 43 (K): CB 33.507 33.507 32.591 0.916 RESID 43 (K): H 7.596 7.596 7.712 -0.116 RESID 44 (T): N 110.288 110.288 112.769 -2.481 RESID 44 (T): HA 4.271 4.271 4.455 -0.184 RESID 44 (T): CA 62.820 62.820 63.253 -0.433 RESID 44 (T): CB 70.733 70.733 70.534 0.199 RESID 44 (T): H 8.227 8.227 7.709 0.518 RESID 45 (G): N 112.257 112.257 108.841 3.416 RESID 45 (G): CA 46.661 46.661 46.220 0.441 RESID 45 (G): H 8.727 8.727 8.213 0.514 RESID 46 (N): N 118.416 118.416 117.789 0.627 RESID 46 (N): HA 4.469 4.469 4.363 0.106 RESID 46 (N): CA 54.297 54.297 53.565 0.732 RESID 46 (N): CB 39.110 39.110 37.128 1.982 RESID 46 (N): H 7.716 7.716 8.584 -0.868 RESID 47 (K): N 126.481 126.481 118.255 8.226 RESID 47 (K): HA 3.988 3.988 4.144 -0.156 RESID 47 (K): CA 59.191 59.191 58.388 0.803 RESID 47 (K): CB 32.513 32.513 32.279 0.234 RESID 47 (K): H 8.770 8.770 8.485 0.285 RESID 48 (D): N 121.710 121.710 115.147 6.563 RESID 48 (D): HA 4.467 4.467 4.738 -0.271 RESID 48 (D): CA 57.635 57.635 54.441 3.193 RESID 48 (D): CB 40.444 40.444 41.630 -1.186 RESID 48 (D): H 8.229 8.229 8.152 0.076 RESID 49 (E): N 121.695 121.695 121.613 0.082 RESID 49 (E): HA 4.357 4.357 4.114 0.243 RESID 49 (E): H 8.048 8.048 8.690 -0.642 RESID 50 (K): N 120.099 120.099 120.828 -0.729 RESID 50 (K): HA 3.651 3.651 3.903 -0.252 RESID 50 (K): CA 60.837 60.837 60.305 0.532 RESID 50 (K): CB 32.967 32.967 32.107 0.860 RESID 50 (K): H 7.975 7.975 7.971 0.004 RESID 51 (A): N 118.238 118.238 120.072 -1.834 RESID 51 (A): HA 3.989 3.989 3.988 0.001 RESID 51 (A): CA 55.393 55.393 55.208 0.186 RESID 51 (A): CB 18.212 18.212 18.207 0.005 RESID 51 (A): H 7.614 7.614 8.428 -0.814 RESID 52 (R): N 120.311 120.311 119.166 1.145 RESID 52 (R): HA 5.891 5.891 4.102 1.789 RESID 52 (R): CA 60.050 60.050 59.005 1.045 RESID 52 (R): CB 30.411 30.411 30.505 -0.094 RESID 52 (R): H 7.883 7.883 7.623 0.260 RESID 53 (L): N 119.541 119.541 120.948 -1.407 RESID 53 (L): HA 3.946 3.946 4.124 -0.178 RESID 53 (L): CA 58.489 58.489 58.118 0.371 RESID 53 (L): CB 42.442 42.442 41.950 0.492 RESID 53 (L): H 8.553 8.553 8.638 -0.085 RESID 54 (L): N 117.789 117.789 119.702 -1.913 RESID 54 (L): HA 4.065 4.065 3.876 0.189 RESID 54 (L): CA 58.642 58.642 58.054 0.587 RESID 54 (L): CB 41.319 41.319 41.454 -0.135 RESID 54 (L): H 8.341 8.341 8.378 -0.037 RESID 55 (R): N 121.176 121.176 119.232 1.944 RESID 55 (R): HA 4.068 4.068 4.020 0.048 RESID 55 (R): CA 60.325 60.325 58.850 1.475 RESID 55 (R): CB 30.070 30.070 29.938 0.132 RESID 55 (R): H 7.864 7.864 7.809 0.055 RESID 56 (E): N 119.256 119.256 120.534 -1.278 RESID 56 (E): HA 4.060 4.060 4.103 -0.043 RESID 56 (E): CA 59.894 59.894 59.836 0.058 RESID 56 (E): CB 29.901 29.901 29.667 0.234 RESID 56 (E): H 8.390 8.390 7.711 0.679 RESID 57 (L): N 120.312 120.312 115.810 4.502 RESID 57 (L): HA 4.128 4.128 4.430 -0.302 RESID 57 (L): CA 58.621 58.621 57.870 0.751 RESID 57 (L): CB 42.229 42.229 41.475 0.754 RESID 57 (L): H 8.802 8.802 7.788 1.014 RESID 58 (T): N 117.791 117.791 117.207 0.584 RESID 58 (T): HA 4.341 4.341 3.896 0.445 RESID 58 (T): CA 67.542 67.542 67.497 0.045 RESID 58 (T): CB 69.157 69.157 68.766 0.390 RESID 58 (T): H 8.182 8.182 7.845 0.337 RESID 59 (V): N 123.554 123.554 121.254 2.300 RESID 59 (V): HA 3.723 3.723 3.494 0.229 RESID 59 (V): CA 66.855 66.855 66.781 0.074 RESID 59 (V): H 7.978 7.978 8.286 -0.308 RESID 60 (S): N 116.859 116.859 114.778 2.081 RESID 60 (S): HA 4.155 4.155 1.695 2.460 RESID 60 (S): CA 63.412 63.412 60.990 2.422 RESID 60 (S): H 7.715 7.715 7.625 0.090 RESID 61 (E): N 124.072 124.072 120.995 3.077 RESID 61 (E): HA 3.626 3.626 3.853 -0.227 RESID 61 (E): CA 60.502 60.502 58.955 1.548 RESID 61 (E): CB 29.794 29.794 29.622 0.172 RESID 61 (E): H 8.517 8.517 8.126 0.391 RESID 62 (A): N 120.467 120.467 121.913 -1.446 RESID 62 (A): HA 4.149 4.149 4.067 0.082 RESID 62 (A): CA 55.226 55.226 55.031 0.196 RESID 62 (A): CB 17.845 17.845 18.160 -0.315 RESID 62 (A): H 7.853 7.853 7.588 0.265 RESID 63 (F): N 119.936 119.936 117.213 2.723 RESID 63 (F): HA 4.265 4.265 4.220 0.045 RESID 63 (F): CA 61.536 61.536 58.702 2.834 RESID 63 (F): CB 39.192 39.192 37.476 1.716 RESID 63 (F): H 7.946 7.946 7.043 0.903 RESID 64 (I): N 122.630 122.630 120.287 2.343 RESID 64 (I): HA 3.620 3.620 3.587 0.033 RESID 64 (I): CA 66.358 66.358 64.614 1.744 RESID 64 (I): CB 38.381 38.381 36.821 1.560 RESID 64 (I): H 8.595 8.595 7.926 0.669 RESID 65 (E): N 120.257 120.257 119.077 1.180 RESID 65 (E): HA 4.589 4.589 4.055 0.534 RESID 65 (E): CA 59.356 59.356 59.765 -0.409 RESID 65 (E): CB 29.601 29.601 29.433 0.168 RESID 65 (E): H 9.078 9.078 7.924 1.154 RESID 66 (G): N 108.368 108.368 107.636 0.732 RESID 66 (G): CA 47.153 47.153 46.675 0.478 RESID 66 (G): H 8.379 8.379 8.310 0.069 RESID 67 (S): N 119.358 119.358 118.411 0.947 RESID 67 (S): HA 3.988 3.988 3.999 -0.011 RESID 67 (S): CA 62.501 62.501 61.994 0.507 RESID 67 (S): CB 63.441 63.441 63.239 0.202 RESID 67 (S): H 7.694 7.694 8.260 -0.566 RESID 68 (R): N 121.212 121.212 121.145 0.067 RESID 68 (R): HA 3.908 3.908 4.211 -0.303 RESID 68 (R): CA 61.041 61.041 59.667 1.374 RESID 68 (R): CB 30.757 30.757 30.107 0.650 RESID 68 (R): H 8.684 8.684 7.893 0.791 RESID 69 (G): N 124.556 124.556 106.500 18.056 RESID 69 (G): CA 47.263 47.263 46.803 0.460 RESID 69 (G): H 8.068 8.068 8.142 -0.074 RESID 70 (Y): N 123.123 123.123 122.801 0.322 RESID 70 (Y): HA 4.069 4.069 4.169 -0.100 RESID 70 (Y): CA 60.820 60.820 61.230 -0.410 RESID 70 (Y): CB 37.747 37.747 38.446 -0.699 RESID 70 (Y): H 7.337 7.337 7.740 -0.403 RESID 71 (F): N 117.809 117.809 118.282 -0.473 RESID 71 (F): HA 3.667 3.667 3.963 -0.296 RESID 71 (F): CA 60.489 60.489 60.705 -0.216 RESID 71 (F): CB 38.749 38.749 38.110 0.639 RESID 71 (F): H 7.965 7.965 7.274 0.691 RESID 72 (Q): N 115.519 115.519 118.192 -2.673 RESID 72 (Q): HA 3.858 3.858 4.032 -0.174 RESID 72 (Q): CA 59.608 59.608 58.818 0.790 RESID 72 (Q): CB 28.996 28.996 28.495 0.501 RESID 72 (Q): H 8.522 8.522 7.980 0.542 RESID 73 (R): N 118.947 118.947 117.741 1.206 RESID 73 (R): HA 3.872 3.872 4.123 -0.251 RESID 73 (R): CA 59.921 59.921 57.686 2.235 RESID 73 (R): CB 30.086 30.086 29.865 0.221 RESID 73 (R): H 7.677 7.677 7.693 -0.016 RESID 74 (E): N 121.204 121.204 121.884 -0.680 RESID 74 (E): HA 3.682 3.682 3.944 -0.262 RESID 74 (E): CA 58.934 58.934 59.174 -0.240 RESID 74 (E): CB 29.693 29.693 28.919 0.773 RESID 74 (E): H 7.897 7.897 8.216 -0.319 RESID 75 (L): N 115.348 115.348 119.124 -3.776 RESID 75 (L): HA 4.060 4.060 4.181 -0.121 RESID 75 (L): CA 56.894 56.894 57.849 -0.955 RESID 75 (L): CB 42.330 42.330 42.083 0.247 RESID 75 (L): H 7.746 7.746 7.800 -0.054 RESID 76 (K): N 117.429 117.429 116.723 0.706 RESID 76 (K): HA 4.200 4.200 4.335 -0.135 RESID 76 (K): CA 56.608 56.608 55.722 0.886 RESID 76 (K): CB 32.883 32.883 32.032 0.851 RESID 76 (K): H 7.233 7.233 7.959 -0.726 RESID 77 (R): N 120.555 120.555 119.389 1.166 RESID 77 (R): HA 4.126 4.126 4.068 0.058 RESID 77 (R): CA 57.699 57.699 58.437 -0.738 RESID 77 (R): CB 31.798 31.798 30.490 1.308 RESID 77 (R): H 7.701 7.701 7.987 -0.286 RESID 78 (T): N 111.768 111.768 107.584 4.184 RESID 78 (T): HA 4.414 4.414 4.082 0.332 RESID 78 (T): CA 62.557 62.557 64.242 -1.685 RESID 78 (T): CB 69.221 69.221 67.914 1.307 RESID 78 (T): H 8.638 8.638 8.185 0.453 RESID 79 (D): N 120.616 120.616 120.104 0.512 RESID 79 (D): HA 4.632 4.632 4.829 -0.197 RESID 79 (D): CA 52.962 52.962 54.547 -1.585 RESID 79 (D): CB 40.246 40.246 41.557 -1.311 RESID 79 (D): H 8.465 8.465 8.460 0.005 RESID 80 (L): N 120.063 120.063 116.574 3.489 RESID 80 (L): HA 4.245 4.245 5.068 -0.823 RESID 80 (L): CA 55.212 55.212 53.803 1.409 RESID 80 (L): CB 43.795 43.795 45.718 -1.923 RESID 80 (L): H 7.157 7.157 7.628 -0.471 RESID 81 (D): N 125.396 125.396 121.952 3.444 RESID 81 (D): HA 4.569 4.569 4.912 -0.343 RESID 81 (D): CA 53.977 53.977 52.909 1.068 RESID 81 (D): CB 42.800 42.800 43.717 -0.917 RESID 81 (D): H 8.926 8.926 8.231 0.695 RESID 82 (L): N 122.508 122.508 121.051 1.457 RESID 82 (L): HA 3.838 3.838 4.102 -0.264 RESID 82 (L): CA 58.821 58.821 58.045 0.775 RESID 82 (L): CB 42.195 42.195 41.793 0.402 RESID 82 (L): H 8.281 8.281 8.356 -0.075 RESID 83 (L): N 119.413 119.413 120.892 -1.479 RESID 83 (L): HA 4.072 4.072 4.089 -0.017 RESID 83 (L): CA 58.028 58.028 58.202 -0.174 RESID 83 (L): CB 41.351 41.351 40.529 0.822 RESID 83 (L): H 8.149 8.149 7.987 0.162 RESID 84 (E): N 119.941 119.941 118.056 1.885 RESID 84 (E): HA 3.846 3.846 3.683 0.163 RESID 84 (E): CA 58.523 58.523 59.298 -0.775 RESID 84 (E): CB 30.212 30.212 29.302 0.910 RESID 84 (E): H 7.725 7.725 8.742 -1.017 RESID 85 (K): N 119.400 119.400 120.055 -0.655 RESID 85 (K): HA 3.801 3.801 3.805 -0.004 RESID 85 (K): CA 60.820 60.820 59.416 1.404 RESID 85 (K): CB 32.915 32.915 32.353 0.562 RESID 85 (K): H 8.117 8.117 8.105 0.012 RESID 86 (F): N 117.969 117.969 119.756 -1.787 RESID 86 (F): HA 4.289 4.289 4.049 0.240 RESID 86 (F): CA 60.869 60.869 61.388 -0.519 RESID 86 (F): CB 38.755 38.755 39.005 -0.250 RESID 86 (F): H 7.975 7.975 8.081 -0.106 RESID 87 (N): N 118.904 118.904 118.380 0.524 RESID 87 (N): HA 4.361 4.361 4.378 -0.017 RESID 87 (N): CA 56.268 56.268 55.535 0.733 RESID 87 (N): CB 38.098 38.098 37.966 0.132 RESID 87 (N): H 8.259 8.259 7.360 0.899 RESID 88 (F): N 121.068 121.068 118.586 2.482 RESID 88 (F): HA 4.266 4.266 3.408 0.858 RESID 88 (F): CA 59.787 59.787 58.915 0.872 RESID 88 (F): CB 38.030 38.030 37.553 0.477 RESID 88 (F): H 8.618 8.618 7.264 1.354 RESID 89 (E): N 120.500 120.500 119.708 0.792 RESID 89 (E): HA 3.853 3.853 3.906 -0.053 RESID 89 (E): CA 60.497 60.497 58.990 1.507 RESID 89 (E): CB 29.511 29.511 29.073 0.438 RESID 89 (E): H 8.709 8.709 8.643 0.066 RESID 90 (A): N 123.117 123.117 122.055 1.062 RESID 90 (A): HA 4.038 4.038 3.968 0.070 RESID 90 (A): CA 55.001 55.001 54.727 0.274 RESID 90 (A): CB 17.948 17.948 18.003 -0.055 RESID 90 (A): H 8.158 8.158 7.815 0.343 RESID 91 (A): N 122.919 122.919 121.103 1.816 RESID 91 (A): HA 3.951 3.951 4.204 -0.253 RESID 91 (A): CA 55.279 55.279 54.692 0.587 RESID 91 (A): CB 17.666 17.666 18.173 -0.507 RESID 91 (A): H 7.841 7.841 8.095 -0.254 RESID 92 (L): N 119.956 119.956 119.557 0.399 RESID 92 (L): HA 4.047 4.047 4.135 -0.088 RESID 92 (L): CA 58.459 58.459 58.012 0.447 RESID 92 (L): CB 42.159 42.159 41.818 0.341 RESID 92 (L): H 8.091 8.091 8.353 -0.262 RESID 93 (A): N 120.763 120.763 121.090 -0.327 RESID 93 (A): HA 4.130 4.130 4.106 0.024 RESID 93 (A): CA 55.404 55.404 55.319 0.085 RESID 93 (A): CB 17.870 17.870 18.099 -0.229 RESID 93 (A): H 7.774 7.774 7.829 -0.055 RESID 94 (T): N 117.510 117.510 115.992 1.518 RESID 94 (T): HA 4.234 4.234 4.067 0.167 RESID 94 (T): CA 67.364 67.364 67.788 -0.424 RESID 94 (T): CB 68.779 68.779 68.819 -0.040 RESID 94 (T): H 8.188 8.188 7.809 0.379 RESID 95 (G): N 110.009 110.009 109.140 0.869 RESID 95 (G): CA 48.150 48.150 46.579 1.571 RESID 95 (G): H 8.547 8.547 8.770 -0.223 RESID 96 (D): N 121.634 121.634 122.516 -0.882 RESID 96 (D): HA 4.268 4.268 4.403 -0.135 RESID 96 (D): CA 57.936 57.936 57.331 0.605 RESID 96 (D): CB 40.640 40.640 40.980 -0.340 RESID 96 (D): H 8.548 8.548 7.954 0.594 RESID 97 (L): N 122.599 122.599 119.487 3.112 RESID 97 (L): HA 4.008 4.008 4.204 -0.196 RESID 97 (L): CA 58.442 58.442 58.356 0.086 RESID 97 (L): CB 41.929 41.929 41.845 0.084 RESID 97 (L): H 7.618 7.618 7.658 -0.040 RESID 98 (L): N 119.913 119.913 117.437 2.476 RESID 98 (L): HA 4.031 4.031 4.573 -0.542 RESID 98 (L): CA 57.808 57.808 57.609 0.199 RESID 98 (L): CB 42.361 42.361 41.284 1.077 RESID 98 (L): H 8.224 8.224 7.710 0.514 RESID 99 (L): N 118.616 118.616 120.749 -2.133 RESID 99 (L): HA 3.975 3.975 3.878 0.097 RESID 99 (L): CA 58.069 58.069 58.232 -0.163 RESID 99 (L): CB 42.165 42.165 41.419 0.746 RESID 99 (L): H 8.359 8.359 8.567 -0.208 RESID 100 (K): N 118.988 118.988 119.162 -0.174 RESID 100 (K): HA 3.884 3.884 3.954 -0.070 RESID 100 (K): CA 60.267 60.267 60.011 0.255 RESID 100 (K): CB 32.171 32.171 32.133 0.038 RESID 100 (K): H 7.566 7.566 7.880 -0.314 RESID 101 (D): N 121.591 121.591 120.938 0.653 RESID 101 (D): HA 4.397 4.397 4.460 -0.063 RESID 101 (D): CA 57.696 57.696 57.090 0.606 RESID 101 (D): CB 40.405 40.405 40.636 -0.231 RESID 101 (D): H 7.743 7.743 7.935 -0.192 RESID 102 (L): N 123.215 123.215 120.716 2.499 RESID 102 (L): HA 3.850 3.850 3.895 -0.045 RESID 102 (L): CA 59.841 59.841 58.341 1.500 RESID 102 (L): CB 42.572 42.572 41.798 0.774 RESID 102 (L): H 8.760 8.760 8.434 0.326 RESID 103 (K): N 119.648 119.648 118.431 1.217 RESID 103 (K): HA 4.068 4.068 4.104 -0.036 RESID 103 (K): CA 58.792 58.792 59.183 -0.391 RESID 103 (K): CB 31.132 31.132 31.911 -0.779 RESID 103 (K): H 8.883 8.883 7.834 1.049 RESID 104 (A): N 122.844 122.844 122.396 0.448 RESID 104 (A): HA 4.160 4.160 4.181 -0.021 RESID 104 (A): CA 55.300 55.300 54.685 0.615 RESID 104 (A): CB 18.020 18.020 18.333 -0.313 RESID 104 (A): H 7.721 7.721 7.709 0.012 RESID 105 (L): N 120.380 120.380 118.889 1.491 RESID 105 (L): HA 3.992 3.992 4.070 -0.078 RESID 105 (L): CA 58.186 58.186 58.030 0.156 RESID 105 (L): CB 42.804 42.804 41.190 1.614 RESID 105 (L): H 7.762 7.762 8.253 -0.491 RESID 106 (Q): N 118.781 118.781 119.349 -0.568 RESID 106 (Q): HA 3.585 3.585 3.892 -0.307 RESID 106 (Q): CA 59.977 59.977 59.493 0.484 RESID 106 (Q): CB 29.627 29.627 28.480 1.147 RESID 106 (Q): H 8.658 8.658 8.163 0.495 RESID 107 (K): N 118.977 118.977 119.050 -0.073 RESID 107 (K): HA 3.948 3.948 4.081 -0.133 RESID 107 (K): CA 59.495 59.495 58.361 1.134 RESID 107 (K): CB 32.423 32.423 31.872 0.551 RESID 107 (K): H 7.786 7.786 7.687 0.099 RESID 108 (R): N 117.470 117.470 120.534 -3.064 RESID 108 (R): HA 4.003 4.003 4.067 -0.064 RESID 108 (R): CA 59.582 59.582 59.452 0.130 RESID 108 (R): CB 31.628 31.628 30.205 1.423 RESID 108 (R): H 7.469 7.469 7.647 -0.178 RESID 109 (V): N 117.865 117.865 119.158 -1.293 RESID 109 (V): HA 3.482 3.482 3.759 -0.277 RESID 109 (V): CA 66.611 66.611 66.137 0.474 RESID 109 (V): CB 32.211 32.211 31.287 0.924 RESID 109 (V): H 8.084 8.084 8.417 -0.333 RESID 110 (Q): N 119.617 119.617 118.131 1.486 RESID 110 (Q): HA 3.876 3.876 4.107 -0.231 RESID 110 (Q): CA 59.234 59.234 58.789 0.445 RESID 110 (Q): CB 29.024 29.024 28.464 0.560 RESID 110 (Q): H 8.512 8.512 8.425 0.087 RESID 111 (D): N 117.490 117.490 120.836 -3.346 RESID 111 (D): HA 4.491 4.491 4.523 -0.032 RESID 111 (D): CA 55.281 55.281 56.180 -0.899 RESID 111 (D): CB 40.835 40.835 40.668 0.167 RESID 111 (D): H 8.194 8.194 8.274 -0.080 RESID 112 (S): N 116.625 116.625 113.789 2.836 RESID 112 (S): HA 4.288 4.288 4.295 -0.007 RESID 112 (S): CA 59.770 59.770 61.110 -1.340 RESID 112 (S): CB 63.990 63.990 63.663 0.327 RESID 112 (S): H 7.479 7.479 7.710 -0.231 N HA C CA CB H RESID 20 (A): 0.415 0.163 ----- -0.170 0.921 0.294 RESID 21 (T): -2.104 0.224 ----- -0.628 1.230 -0.264 RESID 22 (Q): 2.050 0.438 ----- -0.306 0.468 0.477 RESID 23 (R): -1.404 0.034 ----- -0.323 0.020 0.620 RESID 24 (F): 0.941 ----- ----- ----- ----- 0.641 RESID 25 (H): ----- -0.054 ----- 1.312 -0.271 ----- RESID 26 (E): -1.097 -0.150 ----- -0.767 0.045 -0.577 RESID 27 (I): 3.996 0.235 ----- 0.005 0.616 0.183 RESID 28 (E): 0.747 -0.148 ----- 0.342 0.623 0.797 RESID 29 (K): -0.745 -0.148 ----- 0.394 0.139 -0.307 RESID 30 (F): 1.740 0.150 ----- -0.600 0.617 0.008 RESID 31 (L): -0.371 -0.277 ----- -1.147 -0.229 0.220 RESID 32 (L): 2.330 -0.127 ----- -0.217 0.772 0.134 RESID 33 (H): -1.258 -0.088 ----- -0.126 -0.505 -0.722 RESID 34 (I): -1.428 -0.104 ----- -0.818 0.135 -0.362 RESID 35 (T): 1.780 0.114 ----- 1.427 0.425 -0.167 RESID 36 (H): -2.607 0.256 ----- 0.167 -0.909 -0.649 RESID 37 (E): 1.306 0.096 ----- -0.011 0.576 -0.639 RESID 38 (V): 2.864 -0.255 ----- 0.109 -0.214 0.691 RESID 39 (D): -0.118 -0.269 ----- 0.033 0.111 0.158 RESID 40 (D): -1.439 0.039 ----- -0.298 0.167 -0.313 RESID 41 (L): 6.110 0.029 ----- -0.690 0.855 -0.175 RESID 42 (E): -2.136 -0.121 ----- -0.090 0.074 -0.268 RESID 43 (K): 2.023 -0.108 ----- 0.737 0.916 -0.116 RESID 44 (T): -2.481 -0.184 ----- -0.433 0.199 0.518 RESID 45 (G): 3.416 ----- ----- 0.441 ----- 0.514 RESID 46 (N): 0.627 0.106 ----- 0.732 1.982 -0.868 RESID 47 (K): 8.226 -0.156 ----- 0.803 0.234 0.285 RESID 48 (D): 6.563 -0.271 ----- 3.193 -1.186 0.076 RESID 49 (E): 0.082 0.243 ----- ----- ----- -0.642 RESID 50 (K): -0.729 -0.252 ----- 0.532 0.860 0.004 RESID 51 (A): -1.834 0.001 ----- 0.186 0.005 -0.814 RESID 52 (R): 1.145 1.789 ----- 1.045 -0.094 0.260 RESID 53 (L): -1.407 -0.178 ----- 0.371 0.492 -0.085 RESID 54 (L): -1.913 0.189 ----- 0.587 -0.135 -0.037 RESID 55 (R): 1.944 0.048 ----- 1.475 0.132 0.055 RESID 56 (E): -1.278 -0.043 ----- 0.058 0.234 0.679 RESID 57 (L): 4.502 -0.302 ----- 0.751 0.754 1.014 RESID 58 (T): 0.584 0.445 ----- 0.045 0.390 0.337 RESID 59 (V): 2.300 0.229 ----- 0.074 ----- -0.308 RESID 60 (S): 2.081 2.460 ----- 2.422 ----- 0.090 RESID 61 (E): 3.077 -0.227 ----- 1.548 0.172 0.391 RESID 62 (A): -1.446 0.082 ----- 0.196 -0.315 0.265 RESID 63 (F): 2.723 0.045 ----- 2.834 1.716 0.903 RESID 64 (I): 2.343 0.033 ----- 1.744 1.560 0.669 RESID 65 (E): 1.180 0.534 ----- -0.409 0.168 1.154 RESID 66 (G): 0.732 ----- ----- 0.478 ----- 0.069 RESID 67 (S): 0.947 -0.011 ----- 0.507 0.202 -0.566 RESID 68 (R): 0.067 -0.303 ----- 1.374 0.650 0.791 RESID 69 (G): 18.056 ----- ----- 0.460 ----- -0.074 RESID 70 (Y): 0.322 -0.100 ----- -0.410 -0.699 -0.403 RESID 71 (F): -0.473 -0.296 ----- -0.216 0.639 0.691 RESID 72 (Q): -2.673 -0.174 ----- 0.790 0.501 0.542 RESID 73 (R): 1.206 -0.251 ----- 2.235 0.221 -0.016 RESID 74 (E): -0.680 -0.262 ----- -0.240 0.773 -0.319 RESID 75 (L): -3.776 -0.121 ----- -0.955 0.247 -0.054 RESID 76 (K): 0.706 -0.135 ----- 0.886 0.851 -0.726 RESID 77 (R): 1.166 0.058 ----- -0.738 1.308 -0.286 RESID 78 (T): 4.184 0.332 ----- -1.685 1.307 0.453 RESID 79 (D): 0.512 -0.197 ----- -1.585 -1.311 0.005 RESID 80 (L): 3.489 -0.823 ----- 1.409 -1.923 -0.471 RESID 81 (D): 3.444 -0.343 ----- 1.068 -0.917 0.695 RESID 82 (L): 1.457 -0.264 ----- 0.775 0.402 -0.075 RESID 83 (L): -1.479 -0.017 ----- -0.174 0.822 0.162 RESID 84 (E): 1.885 0.163 ----- -0.775 0.910 -1.017 RESID 85 (K): -0.655 -0.004 ----- 1.404 0.562 0.012 RESID 86 (F): -1.787 0.240 ----- -0.519 -0.250 -0.106 RESID 87 (N): 0.524 -0.017 ----- 0.733 0.132 0.899 RESID 88 (F): 2.482 0.858 ----- 0.872 0.477 1.354 RESID 89 (E): 0.792 -0.053 ----- 1.507 0.438 0.066 RESID 90 (A): 1.062 0.070 ----- 0.274 -0.055 0.343 RESID 91 (A): 1.816 -0.253 ----- 0.587 -0.507 -0.254 RESID 92 (L): 0.399 -0.088 ----- 0.447 0.341 -0.262 RESID 93 (A): -0.327 0.024 ----- 0.085 -0.229 -0.055 RESID 94 (T): 1.518 0.167 ----- -0.424 -0.040 0.379 RESID 95 (G): 0.869 ----- ----- 1.571 ----- -0.223 RESID 96 (D): -0.882 -0.135 ----- 0.605 -0.340 0.594 RESID 97 (L): 3.112 -0.196 ----- 0.086 0.084 -0.040 RESID 98 (L): 2.476 -0.542 ----- 0.199 1.077 0.514 RESID 99 (L): -2.133 0.097 ----- -0.163 0.746 -0.208 RESID 100 (K): -0.174 -0.070 ----- 0.255 0.038 -0.314 RESID 101 (D): 0.653 -0.063 ----- 0.606 -0.231 -0.192 RESID 102 (L): 2.499 -0.045 ----- 1.500 0.774 0.326 RESID 103 (K): 1.217 -0.036 ----- -0.391 -0.779 1.049 RESID 104 (A): 0.448 -0.021 ----- 0.615 -0.313 0.012 RESID 105 (L): 1.491 -0.078 ----- 0.156 1.614 -0.491 RESID 106 (Q): -0.568 -0.307 ----- 0.484 1.147 0.495 RESID 107 (K): -0.073 -0.133 ----- 1.134 0.551 0.099 RESID 108 (R): -3.064 -0.064 ----- 0.130 1.423 -0.178 RESID 109 (V): -1.293 -0.277 ----- 0.474 0.924 -0.333 RESID 110 (Q): 1.486 -0.231 ----- 0.445 0.560 0.087 RESID 111 (D): -3.346 -0.032 ----- -0.899 0.167 -0.080 RESID 112 (S): 2.836 -0.007 ----- -1.340 0.327 -0.231 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 92 Average Difference: -0.889 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 97 Average Difference: -0.008 +/- 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: 0.987 ppm Count: 92 Average Difference: -0.299 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 0.740 ppm Count: 86 Average Difference: -0.313 +/- 0.675 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 92 Average Difference: -0.074 +/- 0.486 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.273 -0.051 RESID 19 (T): CA 63.013 63.013 64.649 -1.636 RESID 19 (T): CB 69.504 69.504 68.946 0.558 RESID 20 (A): N 125.065 125.065 123.909 1.156 RESID 20 (A): HA 4.150 4.150 4.217 -0.067 RESID 20 (A): CA 54.956 54.956 55.108 -0.152 RESID 20 (A): CB 18.997 18.997 17.756 1.241 RESID 20 (A): H 8.404 8.404 8.280 0.124 RESID 21 (T): N 109.840 109.840 112.571 -2.731 RESID 21 (T): HA 4.235 4.235 3.962 0.273 RESID 21 (T): CA 64.668 64.668 65.750 -1.082 RESID 21 (T): CB 68.923 68.923 68.332 0.591 RESID 21 (T): H 7.910 7.910 8.065 -0.155 RESID 22 (Q): N 122.037 122.037 121.323 0.714 RESID 22 (Q): HA 4.051 4.051 4.114 -0.063 RESID 22 (Q): CA 58.164 58.164 58.951 -0.787 RESID 22 (Q): CB 28.557 28.557 28.560 -0.003 RESID 22 (Q): H 7.953 7.953 7.871 0.082 RESID 23 (R): N 118.944 118.944 119.254 -0.310 RESID 23 (R): HA 4.106 4.106 4.237 -0.131 RESID 23 (R): CA 58.092 58.092 58.514 -0.422 RESID 23 (R): CB 30.147 30.147 30.646 -0.499 RESID 23 (R): H 7.922 7.922 7.809 0.113 RESID 24 (F): N 116.543 116.543 114.441 2.102 RESID 24 (F): H 8.276 8.276 7.743 0.533 RESID 25 (H): HA 4.495 4.495 4.740 -0.245 RESID 25 (H): CA 60.020 60.020 58.107 1.913 RESID 25 (H): CB 30.052 30.052 32.272 -2.220 RESID 26 (E): N 118.298 118.298 119.992 -1.694 RESID 26 (E): HA 3.990 3.990 3.951 0.039 RESID 26 (E): CA 59.378 59.378 60.153 -0.775 RESID 26 (E): CB 29.312 29.312 29.417 -0.105 RESID 26 (E): H 8.148 8.148 7.728 0.420 RESID 27 (I): N 121.761 121.761 117.148 4.613 RESID 27 (I): HA 3.964 3.964 3.587 0.377 RESID 27 (I): CA 63.463 63.463 65.468 -2.005 RESID 27 (I): CB 37.250 37.250 37.542 -0.292 RESID 27 (I): H 8.165 8.165 8.286 -0.121 RESID 28 (E): N 122.042 122.042 121.102 0.940 RESID 28 (E): HA 3.837 3.837 3.922 -0.085 RESID 28 (E): CA 60.628 60.628 60.248 0.380 RESID 28 (E): CB 30.006 30.006 29.121 0.885 RESID 28 (E): H 8.541 8.541 8.408 0.133 RESID 29 (K): N 117.967 117.967 118.913 -0.946 RESID 29 (K): HA 3.942 3.942 4.033 -0.091 RESID 29 (K): CA 59.741 59.741 59.488 0.253 RESID 29 (K): CB 32.452 32.452 32.159 0.293 RESID 29 (K): H 7.517 7.517 7.981 -0.464 RESID 30 (F): N 122.144 122.144 120.626 1.518 RESID 30 (F): HA 4.429 4.429 4.230 0.199 RESID 30 (F): CA 60.787 60.787 61.490 -0.703 RESID 30 (F): CB 39.211 39.211 38.725 0.486 RESID 30 (F): H 8.066 8.066 7.923 0.143 RESID 31 (L): N 119.404 119.404 118.982 0.422 RESID 31 (L): HA 3.734 3.734 3.890 -0.156 RESID 31 (L): CA 57.764 57.764 58.112 -0.348 RESID 31 (L): CB 41.436 41.436 41.703 -0.267 RESID 31 (L): H 8.739 8.739 8.631 0.108 RESID 32 (L): N 121.073 121.073 115.744 5.329 RESID 32 (L): HA 3.960 3.960 4.126 -0.166 RESID 32 (L): CA 58.332 58.332 57.812 0.520 RESID 32 (L): CB 41.962 41.962 40.708 1.254 RESID 32 (L): H 7.736 7.736 7.783 -0.047 RESID 33 (H): N 118.629 118.629 119.435 -0.806 RESID 33 (H): HA 4.346 4.346 4.359 -0.013 RESID 33 (H): CA 59.645 59.645 59.894 -0.249 RESID 33 (H): CB 30.301 30.301 30.350 -0.049 RESID 33 (H): H 7.681 7.681 8.262 -0.581 RESID 34 (I): N 118.602 118.602 119.694 -1.092 RESID 34 (I): HA 3.805 3.805 3.786 0.019 RESID 34 (I): CA 63.507 63.507 64.846 -1.339 RESID 34 (I): CB 37.445 37.445 38.072 -0.626 RESID 34 (I): H 8.502 8.502 8.602 -0.100 RESID 35 (T): N 117.776 117.776 116.281 1.495 RESID 35 (T): HA 4.116 4.116 3.940 0.176 RESID 35 (T): CA 68.694 68.694 67.270 1.423 RESID 35 (T): CB 68.694 68.694 68.196 0.498 RESID 35 (T): H 7.726 7.726 7.841 -0.115 RESID 36 (H): N 118.130 118.130 120.177 -2.047 RESID 36 (H): HA 4.401 4.401 4.077 0.324 RESID 36 (H): CA 58.786 58.786 58.878 -0.092 RESID 36 (H): CB 29.070 29.070 29.894 -0.824 RESID 36 (H): H 7.177 7.177 7.854 -0.677 RESID 37 (E): N 119.301 119.301 118.924 0.377 RESID 37 (E): HA 4.050 4.050 3.976 0.074 RESID 37 (E): CA 59.557 59.557 59.289 0.268 RESID 37 (E): CB 30.056 30.056 29.497 0.559 RESID 37 (E): H 7.335 7.335 7.824 -0.489 RESID 38 (V): N 122.744 122.744 119.005 3.739 RESID 38 (V): HA 3.422 3.422 3.591 -0.169 RESID 38 (V): CA 67.049 67.049 67.118 -0.069 RESID 38 (V): CB 31.373 31.373 31.664 -0.291 RESID 38 (V): H 8.385 8.385 7.656 0.729 RESID 39 (D): N 120.471 120.471 120.403 0.068 RESID 39 (D): HA 4.147 4.147 4.354 -0.207 RESID 39 (D): CA 57.726 57.726 57.488 0.238 RESID 39 (D): CB 40.387 40.387 40.771 -0.384 RESID 39 (D): H 8.054 8.054 7.763 0.291 RESID 40 (D): N 118.541 118.541 120.283 -1.742 RESID 40 (D): HA 4.420 4.420 4.367 0.053 RESID 40 (D): CA 57.487 57.487 57.237 0.250 RESID 40 (D): CB 41.174 41.174 40.871 0.303 RESID 40 (D): H 7.587 7.587 7.890 -0.303 RESID 41 (L): N 123.241 123.241 116.659 6.582 RESID 41 (L): HA 4.168 4.168 4.200 -0.032 RESID 41 (L): CA 57.707 57.707 57.921 -0.214 RESID 41 (L): CB 41.909 41.909 41.107 0.802 RESID 41 (L): H 8.032 8.032 8.257 -0.225 RESID 42 (E): N 117.508 117.508 119.709 -2.201 RESID 42 (E): HA 3.920 3.920 4.034 -0.114 RESID 42 (E): CA 59.082 59.082 59.332 -0.250 RESID 42 (E): CB 29.863 29.863 29.763 0.100 RESID 42 (E): H 8.010 8.010 8.424 -0.414 RESID 43 (K): N 117.032 117.032 115.525 1.507 RESID 43 (K): HA 4.243 4.243 4.359 -0.116 RESID 43 (K): CA 58.251 58.251 57.575 0.676 RESID 43 (K): CB 33.507 33.507 32.411 1.095 RESID 43 (K): H 7.596 7.596 7.725 -0.129 RESID 44 (T): N 110.288 110.288 111.954 -1.666 RESID 44 (T): HA 4.271 4.271 4.424 -0.153 RESID 44 (T): CA 62.820 62.820 63.227 -0.407 RESID 44 (T): CB 70.733 70.733 69.940 0.793 RESID 44 (T): H 8.227 8.227 7.267 0.960 RESID 45 (G): N 112.257 112.257 107.838 4.419 RESID 45 (G): CA 46.661 46.661 46.292 0.369 RESID 45 (G): H 8.727 8.727 8.285 0.442 RESID 46 (N): N 118.416 118.416 117.084 1.332 RESID 46 (N): HA 4.469 4.469 4.325 0.144 RESID 46 (N): CA 54.297 54.297 53.836 0.462 RESID 46 (N): CB 39.110 39.110 36.702 2.408 RESID 46 (N): H 7.716 7.716 8.517 -0.801 RESID 47 (K): N 126.481 126.481 118.605 7.876 RESID 47 (K): HA 3.988 3.988 4.102 -0.114 RESID 47 (K): CA 59.191 59.191 58.418 0.773 RESID 47 (K): CB 32.513 32.513 32.077 0.436 RESID 47 (K): H 8.770 8.770 8.449 0.321 RESID 48 (D): N 121.710 121.710 115.497 6.213 RESID 48 (D): HA 4.467 4.467 4.861 -0.394 RESID 48 (D): CA 57.635 57.635 54.353 3.282 RESID 48 (D): CB 40.444 40.444 42.051 -1.607 RESID 48 (D): H 8.229 8.229 8.240 -0.011 RESID 49 (E): N 121.695 121.695 121.691 0.004 RESID 49 (E): HA 4.357 4.357 4.141 0.216 RESID 49 (E): H 8.048 8.048 8.756 -0.708 RESID 50 (K): N 120.099 120.099 118.786 1.313 RESID 50 (K): HA 3.651 3.651 3.952 -0.301 RESID 50 (K): CA 60.837 60.837 60.468 0.369 RESID 50 (K): CB 32.967 32.967 31.947 1.020 RESID 50 (K): H 7.975 7.975 8.455 -0.480 RESID 51 (A): N 118.238 118.238 120.803 -2.565 RESID 51 (A): HA 3.989 3.989 3.966 0.023 RESID 51 (A): CA 55.393 55.393 55.234 0.159 RESID 51 (A): CB 18.212 18.212 18.470 -0.258 RESID 51 (A): H 7.614 7.614 8.385 -0.771 RESID 52 (R): N 120.311 120.311 118.822 1.489 RESID 52 (R): HA 5.891 5.891 4.118 1.773 RESID 52 (R): CA 60.050 60.050 58.969 1.081 RESID 52 (R): CB 30.411 30.411 30.120 0.291 RESID 52 (R): H 7.883 7.883 7.912 -0.029 RESID 53 (L): N 119.541 119.541 119.474 0.067 RESID 53 (L): HA 3.946 3.946 4.230 -0.284 RESID 53 (L): CA 58.489 58.489 57.970 0.519 RESID 53 (L): CB 42.442 42.442 41.641 0.801 RESID 53 (L): H 8.553 8.553 8.425 0.128 RESID 54 (L): N 117.789 117.789 120.601 -2.812 RESID 54 (L): HA 4.065 4.065 3.861 0.204 RESID 54 (L): CA 58.642 58.642 58.235 0.407 RESID 54 (L): CB 41.319 41.319 41.374 -0.055 RESID 54 (L): H 8.341 8.341 8.517 -0.176 RESID 55 (R): N 121.176 121.176 119.022 2.154 RESID 55 (R): HA 4.068 4.068 4.052 0.016 RESID 55 (R): CA 60.325 60.325 59.143 1.182 RESID 55 (R): CB 30.070 30.070 29.932 0.138 RESID 55 (R): H 7.864 7.864 7.967 -0.103 RESID 56 (E): N 119.256 119.256 120.965 -1.709 RESID 56 (E): HA 4.060 4.060 4.106 -0.046 RESID 56 (E): CA 59.894 59.894 59.932 -0.038 RESID 56 (E): CB 29.901 29.901 29.627 0.274 RESID 56 (E): H 8.390 8.390 7.717 0.673 RESID 57 (L): N 120.312 120.312 116.386 3.926 RESID 57 (L): HA 4.128 4.128 4.211 -0.083 RESID 57 (L): CA 58.621 58.621 58.221 0.400 RESID 57 (L): CB 42.229 42.229 41.117 1.112 RESID 57 (L): H 8.802 8.802 8.164 0.638 RESID 58 (T): N 117.791 117.791 117.209 0.582 RESID 58 (T): HA 4.341 4.341 3.904 0.437 RESID 58 (T): CA 67.542 67.542 67.215 0.327 RESID 58 (T): CB 69.157 69.157 68.418 0.739 RESID 58 (T): H 8.182 8.182 7.995 0.187 RESID 59 (V): N 123.554 123.554 120.926 2.628 RESID 59 (V): HA 3.723 3.723 3.630 0.093 RESID 59 (V): CA 66.855 66.855 65.464 1.391 RESID 59 (V): H 7.978 7.978 8.138 -0.160 RESID 60 (S): N 116.859 116.859 115.430 1.429 RESID 60 (S): HA 4.155 4.155 1.830 2.325 RESID 60 (S): CA 63.412 63.412 60.782 2.631 RESID 60 (S): H 7.715 7.715 7.564 0.151 RESID 61 (E): N 124.072 124.072 121.065 3.007 RESID 61 (E): HA 3.626 3.626 3.909 -0.283 RESID 61 (E): CA 60.502 60.502 58.914 1.588 RESID 61 (E): CB 29.794 29.794 29.262 0.532 RESID 61 (E): H 8.517 8.517 8.171 0.346 RESID 62 (A): N 120.467 120.467 121.707 -1.240 RESID 62 (A): HA 4.149 4.149 4.049 0.100 RESID 62 (A): CA 55.226 55.226 54.882 0.344 RESID 62 (A): CB 17.845 17.845 17.974 -0.129 RESID 62 (A): H 7.853 7.853 7.463 0.390 RESID 63 (F): N 119.936 119.936 116.905 3.031 RESID 63 (F): HA 4.265 4.265 4.176 0.089 RESID 63 (F): CA 61.536 61.536 58.730 2.806 RESID 63 (F): CB 39.192 39.192 37.462 1.730 RESID 63 (F): H 7.946 7.946 7.034 0.912 RESID 64 (I): N 122.630 122.630 120.305 2.325 RESID 64 (I): HA 3.620 3.620 3.514 0.106 RESID 64 (I): CA 66.358 66.358 64.160 2.198 RESID 64 (I): CB 38.381 38.381 37.005 1.376 RESID 64 (I): H 8.595 8.595 7.855 0.740 RESID 65 (E): N 120.257 120.257 119.472 0.785 RESID 65 (E): HA 4.589 4.589 4.054 0.535 RESID 65 (E): CA 59.356 59.356 60.116 -0.760 RESID 65 (E): CB 29.601 29.601 29.556 0.045 RESID 65 (E): H 9.078 9.078 8.302 0.776 RESID 66 (G): N 108.368 108.368 106.783 1.585 RESID 66 (G): CA 47.153 47.153 46.658 0.495 RESID 66 (G): H 8.379 8.379 8.300 0.079 RESID 67 (S): N 119.358 119.358 117.142 2.216 RESID 67 (S): HA 3.988 3.988 3.976 0.012 RESID 67 (S): CA 62.501 62.501 61.112 1.389 RESID 67 (S): CB 63.441 63.441 62.891 0.550 RESID 67 (S): H 7.694 7.694 8.063 -0.369 RESID 68 (R): N 121.212 121.212 120.839 0.373 RESID 68 (R): HA 3.908 3.908 4.128 -0.220 RESID 68 (R): CA 61.041 61.041 59.438 1.603 RESID 68 (R): CB 30.757 30.757 30.309 0.448 RESID 68 (R): H 8.684 8.684 7.915 0.769 RESID 69 (G): N 124.556 124.556 106.237 18.319 RESID 69 (G): CA 47.263 47.263 46.725 0.538 RESID 69 (G): H 8.068 8.068 8.095 -0.027 RESID 70 (Y): N 123.123 123.123 123.749 -0.626 RESID 70 (Y): HA 4.069 4.069 4.118 -0.049 RESID 70 (Y): CA 60.820 60.820 61.495 -0.675 RESID 70 (Y): CB 37.747 37.747 38.445 -0.698 RESID 70 (Y): H 7.337 7.337 7.591 -0.254 RESID 71 (F): N 117.809 117.809 118.043 -0.234 RESID 71 (F): HA 3.667 3.667 3.883 -0.216 RESID 71 (F): CA 60.489 60.489 60.857 -0.368 RESID 71 (F): CB 38.749 38.749 37.922 0.827 RESID 71 (F): H 7.965 7.965 7.530 0.435 RESID 72 (Q): N 115.519 115.519 118.028 -2.509 RESID 72 (Q): HA 3.858 3.858 4.020 -0.162 RESID 72 (Q): CA 59.608 59.608 58.820 0.788 RESID 72 (Q): CB 28.996 28.996 28.423 0.573 RESID 72 (Q): H 8.522 8.522 8.003 0.519 RESID 73 (R): N 118.947 118.947 118.548 0.399 RESID 73 (R): HA 3.872 3.872 4.076 -0.204 RESID 73 (R): CA 59.921 59.921 58.320 1.601 RESID 73 (R): CB 30.086 30.086 29.706 0.380 RESID 73 (R): H 7.677 7.677 7.571 0.106 RESID 74 (E): N 121.204 121.204 120.962 0.242 RESID 74 (E): HA 3.682 3.682 3.932 -0.249 RESID 74 (E): CA 58.934 58.934 59.184 -0.250 RESID 74 (E): CB 29.693 29.693 28.945 0.748 RESID 74 (E): H 7.897 7.897 8.183 -0.286 RESID 75 (L): N 115.348 115.348 119.358 -4.010 RESID 75 (L): HA 4.060 4.060 4.148 -0.088 RESID 75 (L): CA 56.894 56.894 57.555 -0.661 RESID 75 (L): CB 42.330 42.330 42.108 0.222 RESID 75 (L): H 7.746 7.746 7.711 0.035 RESID 76 (K): N 117.429 117.429 116.229 1.200 RESID 76 (K): HA 4.200 4.200 4.264 -0.064 RESID 76 (K): CA 56.608 56.608 56.770 -0.162 RESID 76 (K): CB 32.883 32.883 32.379 0.504 RESID 76 (K): H 7.233 7.233 7.840 -0.607 RESID 77 (R): N 120.555 120.555 120.563 -0.008 RESID 77 (R): HA 4.126 4.126 4.116 0.010 RESID 77 (R): CA 57.699 57.699 58.652 -0.953 RESID 77 (R): CB 31.798 31.798 30.447 1.351 RESID 77 (R): H 7.701 7.701 7.978 -0.277 RESID 78 (T): N 111.768 111.768 107.566 4.202 RESID 78 (T): HA 4.414 4.414 4.068 0.346 RESID 78 (T): CA 62.557 62.557 64.183 -1.626 RESID 78 (T): CB 69.221 69.221 68.087 1.134 RESID 78 (T): H 8.638 8.638 8.064 0.574 RESID 79 (D): N 120.616 120.616 119.507 1.109 RESID 79 (D): HA 4.632 4.632 4.860 -0.228 RESID 79 (D): CA 52.962 52.962 54.187 -1.225 RESID 79 (D): CB 40.246 40.246 41.432 -1.186 RESID 79 (D): H 8.465 8.465 8.395 0.070 RESID 80 (L): N 120.063 120.063 116.932 3.131 RESID 80 (L): HA 4.245 4.245 4.869 -0.624 RESID 80 (L): CA 55.212 55.212 53.579 1.633 RESID 80 (L): CB 43.795 43.795 46.178 -2.383 RESID 80 (L): H 7.157 7.157 7.377 -0.220 RESID 81 (D): N 125.396 125.396 121.797 3.599 RESID 81 (D): HA 4.569 4.569 4.954 -0.385 RESID 81 (D): CA 53.977 53.977 53.314 0.663 RESID 81 (D): CB 42.800 42.800 42.568 0.232 RESID 81 (D): H 8.926 8.926 8.145 0.781 RESID 82 (L): N 122.508 122.508 118.884 3.624 RESID 82 (L): HA 3.838 3.838 4.248 -0.410 RESID 82 (L): CA 58.821 58.821 58.044 0.777 RESID 82 (L): CB 42.195 42.195 41.689 0.506 RESID 82 (L): H 8.281 8.281 8.226 0.056 RESID 83 (L): N 119.413 119.413 120.138 -0.725 RESID 83 (L): HA 4.072 4.072 4.153 -0.081 RESID 83 (L): CA 58.028 58.028 57.874 0.154 RESID 83 (L): CB 41.351 41.351 39.831 1.520 RESID 83 (L): H 8.149 8.149 8.050 0.099 RESID 84 (E): N 119.941 119.941 118.997 0.944 RESID 84 (E): HA 3.846 3.846 3.781 0.065 RESID 84 (E): CA 58.523 58.523 59.055 -0.532 RESID 84 (E): CB 30.212 30.212 29.176 1.036 RESID 84 (E): H 7.725 7.725 8.507 -0.782 RESID 85 (K): N 119.400 119.400 119.374 0.026 RESID 85 (K): HA 3.801 3.801 3.837 -0.036 RESID 85 (K): CA 60.820 60.820 59.205 1.615 RESID 85 (K): CB 32.915 32.915 32.292 0.623 RESID 85 (K): H 8.117 8.117 8.226 -0.109 RESID 86 (F): N 117.969 117.969 120.321 -2.352 RESID 86 (F): HA 4.289 4.289 4.112 0.177 RESID 86 (F): CA 60.869 60.869 61.170 -0.301 RESID 86 (F): CB 38.755 38.755 38.865 -0.111 RESID 86 (F): H 7.975 7.975 8.174 -0.199 RESID 87 (N): N 118.904 118.904 118.461 0.443 RESID 87 (N): HA 4.361 4.361 4.162 0.199 RESID 87 (N): CA 56.268 56.268 56.664 -0.396 RESID 87 (N): CB 38.098 38.098 38.322 -0.224 RESID 87 (N): H 8.259 8.259 7.286 0.973 RESID 88 (F): N 121.068 121.068 118.504 2.564 RESID 88 (F): HA 4.266 4.266 3.272 0.995 RESID 88 (F): CA 59.787 59.787 58.376 1.411 RESID 88 (F): CB 38.030 38.030 37.093 0.937 RESID 88 (F): H 8.618 8.618 7.319 1.299 RESID 89 (E): N 120.500 120.500 119.301 1.199 RESID 89 (E): HA 3.853 3.853 3.885 -0.032 RESID 89 (E): CA 60.497 60.497 59.352 1.145 RESID 89 (E): CB 29.511 29.511 29.088 0.423 RESID 89 (E): H 8.709 8.709 8.609 0.100 RESID 90 (A): N 123.117 123.117 121.799 1.318 RESID 90 (A): HA 4.038 4.038 3.793 0.245 RESID 90 (A): CA 55.001 55.001 54.535 0.466 RESID 90 (A): CB 17.948 17.948 17.668 0.280 RESID 90 (A): H 8.158 8.158 7.698 0.460 RESID 91 (A): N 122.919 122.919 121.150 1.769 RESID 91 (A): HA 3.951 3.951 3.659 0.292 RESID 91 (A): CA 55.279 55.279 53.874 1.405 RESID 91 (A): CB 17.666 17.666 17.922 -0.257 RESID 91 (A): H 7.841 7.841 7.863 -0.022 RESID 92 (L): N 119.956 119.956 119.426 0.530 RESID 92 (L): HA 4.047 4.047 4.044 0.003 RESID 92 (L): CA 58.459 58.459 58.056 0.403 RESID 92 (L): CB 42.159 42.159 41.721 0.438 RESID 92 (L): H 8.091 8.091 8.163 -0.072 RESID 93 (A): N 120.763 120.763 120.850 -0.087 RESID 93 (A): HA 4.130 4.130 4.066 0.064 RESID 93 (A): CA 55.404 55.404 55.116 0.288 RESID 93 (A): CB 17.870 17.870 18.209 -0.339 RESID 93 (A): H 7.774 7.774 7.707 0.067 RESID 94 (T): N 117.510 117.510 115.937 1.573 RESID 94 (T): HA 4.234 4.234 4.010 0.224 RESID 94 (T): CA 67.364 67.364 66.521 0.843 RESID 94 (T): CB 68.779 68.779 68.165 0.614 RESID 94 (T): H 8.188 8.188 7.597 0.591 RESID 95 (G): N 110.009 110.009 110.205 -0.196 RESID 95 (G): CA 48.150 48.150 47.194 0.956 RESID 95 (G): H 8.547 8.547 8.798 -0.251 RESID 96 (D): N 121.634 121.634 122.984 -1.350 RESID 96 (D): HA 4.268 4.268 4.528 -0.260 RESID 96 (D): CA 57.936 57.936 57.268 0.668 RESID 96 (D): CB 40.640 40.640 40.715 -0.075 RESID 96 (D): H 8.548 8.548 8.182 0.366 RESID 97 (L): N 122.599 122.599 119.684 2.915 RESID 97 (L): HA 4.008 4.008 4.100 -0.092 RESID 97 (L): CA 58.442 58.442 57.838 0.604 RESID 97 (L): CB 41.929 41.929 42.263 -0.334 RESID 97 (L): H 7.618 7.618 7.718 -0.100 RESID 98 (L): N 119.913 119.913 117.917 1.996 RESID 98 (L): HA 4.031 4.031 4.159 -0.128 RESID 98 (L): CA 57.808 57.808 58.220 -0.412 RESID 98 (L): CB 42.361 42.361 41.356 1.004 RESID 98 (L): H 8.224 8.224 7.872 0.352 RESID 99 (L): N 118.616 118.616 120.741 -2.125 RESID 99 (L): HA 3.975 3.975 4.090 -0.115 RESID 99 (L): CA 58.069 58.069 57.868 0.201 RESID 99 (L): CB 42.165 42.165 41.575 0.590 RESID 99 (L): H 8.359 8.359 8.705 -0.346 RESID 100 (K): N 118.988 118.988 118.791 0.197 RESID 100 (K): HA 3.884 3.884 3.970 -0.086 RESID 100 (K): CA 60.267 60.267 60.179 0.087 RESID 100 (K): CB 32.171 32.171 32.126 0.045 RESID 100 (K): H 7.566 7.566 7.838 -0.272 RESID 101 (D): N 121.591 121.591 120.709 0.882 RESID 101 (D): HA 4.397 4.397 4.493 -0.096 RESID 101 (D): CA 57.696 57.696 56.687 1.009 RESID 101 (D): CB 40.405 40.405 41.112 -0.707 RESID 101 (D): H 7.743 7.743 7.840 -0.097 RESID 102 (L): N 123.215 123.215 121.152 2.063 RESID 102 (L): HA 3.850 3.850 3.963 -0.113 RESID 102 (L): CA 59.841 59.841 58.198 1.643 RESID 102 (L): CB 42.572 42.572 41.979 0.593 RESID 102 (L): H 8.760 8.760 8.332 0.428 RESID 103 (K): N 119.648 119.648 118.394 1.254 RESID 103 (K): HA 4.068 4.068 4.051 0.017 RESID 103 (K): CA 58.792 58.792 59.343 -0.551 RESID 103 (K): CB 31.132 31.132 31.863 -0.731 RESID 103 (K): H 8.883 8.883 7.867 1.016 RESID 104 (A): N 122.844 122.844 122.425 0.419 RESID 104 (A): HA 4.160 4.160 4.188 -0.028 RESID 104 (A): CA 55.300 55.300 54.644 0.656 RESID 104 (A): CB 18.020 18.020 18.400 -0.380 RESID 104 (A): H 7.721 7.721 7.712 0.009 RESID 105 (L): N 120.380 120.380 118.686 1.694 RESID 105 (L): HA 3.992 3.992 4.077 -0.085 RESID 105 (L): CA 58.186 58.186 57.877 0.309 RESID 105 (L): CB 42.804 42.804 41.176 1.627 RESID 105 (L): H 7.762 7.762 8.264 -0.502 RESID 106 (Q): N 118.781 118.781 119.665 -0.884 RESID 106 (Q): HA 3.585 3.585 3.899 -0.314 RESID 106 (Q): CA 59.977 59.977 59.853 0.124 RESID 106 (Q): CB 29.627 29.627 28.466 1.161 RESID 106 (Q): H 8.658 8.658 8.354 0.304 RESID 107 (K): N 118.977 118.977 119.638 -0.661 RESID 107 (K): HA 3.948 3.948 4.046 -0.098 RESID 107 (K): CA 59.495 59.495 59.774 -0.279 RESID 107 (K): CB 32.423 32.423 32.106 0.317 RESID 107 (K): H 7.786 7.786 7.753 0.033 RESID 108 (R): N 117.470 117.470 120.194 -2.724 RESID 108 (R): HA 4.003 4.003 4.020 -0.017 RESID 108 (R): CA 59.582 59.582 59.724 -0.141 RESID 108 (R): CB 31.628 31.628 29.988 1.640 RESID 108 (R): H 7.469 7.469 7.630 -0.161 RESID 109 (V): N 117.865 117.865 117.825 0.040 RESID 109 (V): HA 3.482 3.482 3.826 -0.344 RESID 109 (V): CA 66.611 66.611 65.161 1.450 RESID 109 (V): CB 32.211 32.211 31.750 0.460 RESID 109 (V): H 8.084 8.084 8.402 -0.318 RESID 110 (Q): N 119.617 119.617 118.306 1.311 RESID 110 (Q): HA 3.876 3.876 4.112 -0.236 RESID 110 (Q): CA 59.234 59.234 58.054 1.180 RESID 110 (Q): CB 29.024 29.024 28.734 0.290 RESID 110 (Q): H 8.512 8.512 8.325 0.187 RESID 111 (D): N 117.490 117.490 118.945 -1.455 RESID 111 (D): HA 4.491 4.491 4.588 -0.097 RESID 111 (D): CA 55.281 55.281 56.434 -1.153 RESID 111 (D): CB 40.835 40.835 42.382 -1.547 RESID 111 (D): H 8.194 8.194 7.804 0.390 RESID 112 (S): N 116.625 116.625 110.862 5.763 RESID 112 (S): HA 4.288 4.288 4.016 0.272 RESID 112 (S): CA 59.770 59.770 60.092 -0.322 RESID 112 (S): CB 63.990 63.990 61.520 2.470 RESID 112 (S): H 7.479 7.479 8.607 -1.128 N HA C CA CB H RESID 20 (A): 1.156 -0.067 ----- -0.152 1.241 0.124 RESID 21 (T): -2.731 0.273 ----- -1.082 0.591 -0.155 RESID 22 (Q): 0.714 -0.063 ----- -0.787 -0.003 0.082 RESID 23 (R): -0.310 -0.131 ----- -0.422 -0.499 0.113 RESID 24 (F): 2.102 ----- ----- ----- ----- 0.533 RESID 25 (H): ----- -0.245 ----- 1.913 -2.220 ----- RESID 26 (E): -1.694 0.039 ----- -0.775 -0.105 0.420 RESID 27 (I): 4.613 0.377 ----- -2.005 -0.292 -0.121 RESID 28 (E): 0.940 -0.085 ----- 0.380 0.885 0.133 RESID 29 (K): -0.946 -0.091 ----- 0.253 0.293 -0.464 RESID 30 (F): 1.518 0.199 ----- -0.703 0.486 0.143 RESID 31 (L): 0.422 -0.156 ----- -0.348 -0.267 0.108 RESID 32 (L): 5.329 -0.166 ----- 0.520 1.254 -0.047 RESID 33 (H): -0.806 -0.013 ----- -0.249 -0.049 -0.581 RESID 34 (I): -1.092 0.019 ----- -1.339 -0.626 -0.100 RESID 35 (T): 1.495 0.176 ----- 1.423 0.498 -0.115 RESID 36 (H): -2.047 0.324 ----- -0.092 -0.824 -0.677 RESID 37 (E): 0.377 0.074 ----- 0.268 0.559 -0.489 RESID 38 (V): 3.739 -0.169 ----- -0.069 -0.291 0.729 RESID 39 (D): 0.068 -0.207 ----- 0.238 -0.384 0.291 RESID 40 (D): -1.742 0.053 ----- 0.250 0.303 -0.303 RESID 41 (L): 6.582 -0.032 ----- -0.214 0.802 -0.225 RESID 42 (E): -2.201 -0.114 ----- -0.250 0.100 -0.414 RESID 43 (K): 1.507 -0.116 ----- 0.676 1.095 -0.129 RESID 44 (T): -1.666 -0.153 ----- -0.407 0.793 0.960 RESID 45 (G): 4.419 ----- ----- 0.369 ----- 0.442 RESID 46 (N): 1.332 0.144 ----- 0.462 2.408 -0.801 RESID 47 (K): 7.876 -0.114 ----- 0.773 0.436 0.321 RESID 48 (D): 6.213 -0.394 ----- 3.282 -1.607 -0.011 RESID 49 (E): 0.004 0.216 ----- ----- ----- -0.708 RESID 50 (K): 1.313 -0.301 ----- 0.369 1.020 -0.480 RESID 51 (A): -2.565 0.023 ----- 0.159 -0.258 -0.771 RESID 52 (R): 1.489 1.773 ----- 1.081 0.291 -0.029 RESID 53 (L): 0.067 -0.284 ----- 0.519 0.801 0.128 RESID 54 (L): -2.812 0.204 ----- 0.407 -0.055 -0.176 RESID 55 (R): 2.154 0.016 ----- 1.182 0.138 -0.103 RESID 56 (E): -1.709 -0.046 ----- -0.038 0.274 0.673 RESID 57 (L): 3.926 -0.083 ----- 0.400 1.112 0.638 RESID 58 (T): 0.582 0.437 ----- 0.327 0.739 0.187 RESID 59 (V): 2.628 0.093 ----- 1.391 ----- -0.160 RESID 60 (S): 1.429 2.325 ----- 2.631 ----- 0.151 RESID 61 (E): 3.007 -0.283 ----- 1.588 0.532 0.346 RESID 62 (A): -1.240 0.100 ----- 0.344 -0.129 0.390 RESID 63 (F): 3.031 0.089 ----- 2.806 1.730 0.912 RESID 64 (I): 2.325 0.106 ----- 2.198 1.376 0.740 RESID 65 (E): 0.785 0.535 ----- -0.760 0.045 0.776 RESID 66 (G): 1.585 ----- ----- 0.495 ----- 0.079 RESID 67 (S): 2.216 0.012 ----- 1.389 0.550 -0.369 RESID 68 (R): 0.373 -0.220 ----- 1.603 0.448 0.769 RESID 69 (G): 18.319 ----- ----- 0.538 ----- -0.027 RESID 70 (Y): -0.626 -0.049 ----- -0.675 -0.698 -0.254 RESID 71 (F): -0.234 -0.216 ----- -0.368 0.827 0.435 RESID 72 (Q): -2.509 -0.162 ----- 0.788 0.573 0.519 RESID 73 (R): 0.399 -0.204 ----- 1.601 0.380 0.106 RESID 74 (E): 0.242 -0.249 ----- -0.250 0.748 -0.286 RESID 75 (L): -4.010 -0.088 ----- -0.661 0.222 0.035 RESID 76 (K): 1.200 -0.064 ----- -0.162 0.504 -0.607 RESID 77 (R): -0.008 0.010 ----- -0.953 1.351 -0.277 RESID 78 (T): 4.202 0.346 ----- -1.626 1.134 0.574 RESID 79 (D): 1.109 -0.228 ----- -1.225 -1.186 0.070 RESID 80 (L): 3.131 -0.624 ----- 1.633 -2.383 -0.220 RESID 81 (D): 3.599 -0.385 ----- 0.663 0.232 0.781 RESID 82 (L): 3.624 -0.410 ----- 0.777 0.506 0.056 RESID 83 (L): -0.725 -0.081 ----- 0.154 1.520 0.099 RESID 84 (E): 0.944 0.065 ----- -0.532 1.036 -0.782 RESID 85 (K): 0.026 -0.036 ----- 1.615 0.623 -0.109 RESID 86 (F): -2.352 0.177 ----- -0.301 -0.111 -0.199 RESID 87 (N): 0.443 0.199 ----- -0.396 -0.224 0.973 RESID 88 (F): 2.564 0.995 ----- 1.411 0.937 1.299 RESID 89 (E): 1.199 -0.032 ----- 1.145 0.423 0.100 RESID 90 (A): 1.318 0.245 ----- 0.466 0.280 0.460 RESID 91 (A): 1.769 0.292 ----- 1.405 -0.257 -0.022 RESID 92 (L): 0.530 0.003 ----- 0.403 0.438 -0.072 RESID 93 (A): -0.087 0.064 ----- 0.288 -0.339 0.067 RESID 94 (T): 1.573 0.224 ----- 0.843 0.614 0.591 RESID 95 (G): -0.196 ----- ----- 0.956 ----- -0.251 RESID 96 (D): -1.350 -0.260 ----- 0.668 -0.075 0.366 RESID 97 (L): 2.915 -0.092 ----- 0.604 -0.334 -0.100 RESID 98 (L): 1.996 -0.128 ----- -0.412 1.004 0.352 RESID 99 (L): -2.125 -0.115 ----- 0.201 0.590 -0.346 RESID 100 (K): 0.197 -0.086 ----- 0.087 0.045 -0.272 RESID 101 (D): 0.882 -0.096 ----- 1.009 -0.707 -0.097 RESID 102 (L): 2.063 -0.113 ----- 1.643 0.593 0.428 RESID 103 (K): 1.254 0.017 ----- -0.551 -0.731 1.016 RESID 104 (A): 0.419 -0.028 ----- 0.656 -0.380 0.009 RESID 105 (L): 1.694 -0.085 ----- 0.309 1.627 -0.502 RESID 106 (Q): -0.884 -0.314 ----- 0.124 1.161 0.304 RESID 107 (K): -0.661 -0.098 ----- -0.279 0.317 0.033 RESID 108 (R): -2.724 -0.017 ----- -0.141 1.640 -0.161 RESID 109 (V): 0.040 -0.344 ----- 1.450 0.460 -0.318 RESID 110 (Q): 1.311 -0.236 ----- 1.180 0.290 0.187 RESID 111 (D): -1.455 -0.097 ----- -1.153 -1.547 0.390 RESID 112 (S): 5.763 0.272 ----- -0.322 2.470 -1.128 DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 92 Average Difference: -1.071 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 97 Average Difference: -0.005 +/- 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: 1.032 ppm Count: 92 Average Difference: -0.337 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 86 Average Difference: -0.318 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 92 Average Difference: -0.065 +/- 0.460 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.003 0.219 RESID 19 (T): CA 63.013 63.013 64.873 -1.860 RESID 19 (T): CB 69.504 69.504 69.141 0.363 RESID 20 (A): N 125.065 125.065 122.743 2.322 RESID 20 (A): HA 4.150 4.150 3.935 0.215 RESID 20 (A): CA 54.956 54.956 55.075 -0.119 RESID 20 (A): CB 18.997 18.997 18.189 0.808 RESID 20 (A): H 8.404 8.404 8.402 0.002 RESID 21 (T): N 109.840 109.840 110.597 -0.757 RESID 21 (T): HA 4.235 4.235 3.938 0.297 RESID 21 (T): CA 64.668 64.668 65.008 -0.340 RESID 21 (T): CB 68.923 68.923 67.967 0.956 RESID 21 (T): H 7.910 7.910 7.685 0.225 RESID 22 (Q): N 122.037 122.037 118.823 3.214 RESID 22 (Q): HA 4.051 4.051 3.996 0.055 RESID 22 (Q): CA 58.164 58.164 58.581 -0.417 RESID 22 (Q): CB 28.557 28.557 28.642 -0.085 RESID 22 (Q): H 7.953 7.953 7.666 0.287 RESID 23 (R): N 118.944 118.944 118.971 -0.027 RESID 23 (R): HA 4.106 4.106 4.065 0.041 RESID 23 (R): CA 58.092 58.092 58.462 -0.370 RESID 23 (R): CB 30.147 30.147 30.383 -0.235 RESID 23 (R): H 7.922 7.922 7.449 0.473 RESID 24 (F): N 116.543 116.543 115.351 1.192 RESID 24 (F): H 8.276 8.276 7.579 0.697 RESID 25 (H): HA 4.495 4.495 4.733 -0.238 RESID 25 (H): CA 60.020 60.020 57.600 2.420 RESID 25 (H): CB 30.052 30.052 31.724 -1.672 RESID 26 (E): N 118.298 118.298 119.795 -1.497 RESID 26 (E): HA 3.990 3.990 4.173 -0.183 RESID 26 (E): CA 59.378 59.378 59.913 -0.535 RESID 26 (E): CB 29.312 29.312 29.658 -0.346 RESID 26 (E): H 8.148 8.148 8.799 -0.651 RESID 27 (I): N 121.761 121.761 117.769 3.992 RESID 27 (I): HA 3.964 3.964 3.789 0.175 RESID 27 (I): CA 63.463 63.463 65.473 -2.010 RESID 27 (I): CB 37.250 37.250 37.854 -0.604 RESID 27 (I): H 8.165 8.165 8.364 -0.199 RESID 28 (E): N 122.042 122.042 120.801 1.241 RESID 28 (E): HA 3.837 3.837 3.964 -0.127 RESID 28 (E): CA 60.628 60.628 60.114 0.514 RESID 28 (E): CB 30.006 30.006 29.454 0.552 RESID 28 (E): H 8.541 8.541 8.356 0.185 RESID 29 (K): N 117.967 117.967 118.962 -0.995 RESID 29 (K): HA 3.942 3.942 4.062 -0.120 RESID 29 (K): CA 59.741 59.741 59.459 0.282 RESID 29 (K): CB 32.452 32.452 32.237 0.215 RESID 29 (K): H 7.517 7.517 7.895 -0.378 RESID 30 (F): N 122.144 122.144 120.295 1.849 RESID 30 (F): HA 4.429 4.429 4.240 0.189 RESID 30 (F): CA 60.787 60.787 62.392 -1.605 RESID 30 (F): CB 39.211 39.211 38.957 0.254 RESID 30 (F): H 8.066 8.066 8.027 0.039 RESID 31 (L): N 119.404 119.404 119.907 -0.503 RESID 31 (L): HA 3.734 3.734 4.012 -0.278 RESID 31 (L): CA 57.764 57.764 58.978 -1.214 RESID 31 (L): CB 41.436 41.436 41.639 -0.203 RESID 31 (L): H 8.739 8.739 8.100 0.639 RESID 32 (L): N 121.073 121.073 118.083 2.990 RESID 32 (L): HA 3.960 3.960 3.982 -0.022 RESID 32 (L): CA 58.332 58.332 57.952 0.380 RESID 32 (L): CB 41.962 41.962 40.862 1.099 RESID 32 (L): H 7.736 7.736 7.640 0.096 RESID 33 (H): N 118.629 118.629 119.556 -0.927 RESID 33 (H): HA 4.346 4.346 4.371 -0.025 RESID 33 (H): CA 59.645 59.645 59.728 -0.083 RESID 33 (H): CB 30.301 30.301 30.299 0.002 RESID 33 (H): H 7.681 7.681 8.337 -0.656 RESID 34 (I): N 118.602 118.602 120.515 -1.913 RESID 34 (I): HA 3.805 3.805 3.990 -0.185 RESID 34 (I): CA 63.507 63.507 64.799 -1.292 RESID 34 (I): CB 37.445 37.445 38.178 -0.733 RESID 34 (I): H 8.502 8.502 8.822 -0.320 RESID 35 (T): N 117.776 117.776 116.286 1.490 RESID 35 (T): HA 4.116 4.116 3.994 0.122 RESID 35 (T): CA 68.694 68.694 66.650 2.044 RESID 35 (T): CB 68.694 68.694 68.110 0.584 RESID 35 (T): H 7.726 7.726 7.850 -0.124 RESID 36 (H): N 118.130 118.130 120.839 -2.709 RESID 36 (H): HA 4.401 4.401 4.174 0.227 RESID 36 (H): CA 58.786 58.786 59.331 -0.545 RESID 36 (H): CB 29.070 29.070 29.904 -0.834 RESID 36 (H): H 7.177 7.177 7.864 -0.687 RESID 37 (E): N 119.301 119.301 118.488 0.813 RESID 37 (E): HA 4.050 4.050 4.033 0.017 RESID 37 (E): CA 59.557 59.557 59.514 0.043 RESID 37 (E): CB 30.056 30.056 29.761 0.295 RESID 37 (E): H 7.335 7.335 7.975 -0.640 RESID 38 (V): N 122.744 122.744 119.602 3.142 RESID 38 (V): HA 3.422 3.422 3.733 -0.311 RESID 38 (V): CA 67.049 67.049 65.710 1.339 RESID 38 (V): CB 31.373 31.373 30.943 0.430 RESID 38 (V): H 8.385 8.385 7.492 0.893 RESID 39 (D): N 120.471 120.471 120.720 -0.249 RESID 39 (D): HA 4.147 4.147 4.362 -0.215 RESID 39 (D): CA 57.726 57.726 57.926 -0.200 RESID 39 (D): CB 40.387 40.387 40.800 -0.413 RESID 39 (D): H 8.054 8.054 7.766 0.288 RESID 40 (D): N 118.541 118.541 120.293 -1.752 RESID 40 (D): HA 4.420 4.420 4.426 -0.006 RESID 40 (D): CA 57.487 57.487 57.254 0.233 RESID 40 (D): CB 41.174 41.174 41.085 0.089 RESID 40 (D): H 7.587 7.587 7.965 -0.378 RESID 41 (L): N 123.241 123.241 117.219 6.022 RESID 41 (L): HA 4.168 4.168 4.218 -0.050 RESID 41 (L): CA 57.707 57.707 58.130 -0.423 RESID 41 (L): CB 41.909 41.909 41.272 0.637 RESID 41 (L): H 8.032 8.032 8.163 -0.131 RESID 42 (E): N 117.508 117.508 120.525 -3.017 RESID 42 (E): HA 3.920 3.920 4.222 -0.302 RESID 42 (E): CA 59.082 59.082 59.268 -0.186 RESID 42 (E): CB 29.863 29.863 29.786 0.077 RESID 42 (E): H 8.010 8.010 8.323 -0.313 RESID 43 (K): N 117.032 117.032 115.224 1.808 RESID 43 (K): HA 4.243 4.243 4.346 -0.103 RESID 43 (K): CA 58.251 58.251 57.672 0.579 RESID 43 (K): CB 33.507 33.507 32.234 1.273 RESID 43 (K): H 7.596 7.596 7.728 -0.132 RESID 44 (T): N 110.288 110.288 112.403 -2.115 RESID 44 (T): HA 4.271 4.271 4.433 -0.162 RESID 44 (T): CA 62.820 62.820 63.359 -0.539 RESID 44 (T): CB 70.733 70.733 70.148 0.585 RESID 44 (T): H 8.227 8.227 7.275 0.952 RESID 45 (G): N 112.257 112.257 107.820 4.437 RESID 45 (G): CA 46.661 46.661 45.959 0.702 RESID 45 (G): H 8.727 8.727 8.322 0.405 RESID 46 (N): N 118.416 118.416 118.295 0.121 RESID 46 (N): HA 4.469 4.469 4.285 0.184 RESID 46 (N): CA 54.297 54.297 53.953 0.344 RESID 46 (N): CB 39.110 39.110 36.525 2.585 RESID 46 (N): H 7.716 7.716 8.239 -0.523 RESID 47 (K): N 126.481 126.481 119.326 7.155 RESID 47 (K): HA 3.988 3.988 4.142 -0.154 RESID 47 (K): CA 59.191 59.191 58.610 0.581 RESID 47 (K): CB 32.513 32.513 32.557 -0.044 RESID 47 (K): H 8.770 8.770 8.447 0.323 RESID 48 (D): N 121.710 121.710 115.093 6.617 RESID 48 (D): HA 4.467 4.467 4.805 -0.338 RESID 48 (D): CA 57.635 57.635 54.275 3.360 RESID 48 (D): CB 40.444 40.444 41.788 -1.344 RESID 48 (D): H 8.229 8.229 8.156 0.073 RESID 49 (E): N 121.695 121.695 121.912 -0.217 RESID 49 (E): HA 4.357 4.357 4.205 0.152 RESID 49 (E): H 8.048 8.048 8.690 -0.642 RESID 50 (K): N 120.099 120.099 119.023 1.076 RESID 50 (K): HA 3.651 3.651 4.002 -0.351 RESID 50 (K): CA 60.837 60.837 60.575 0.262 RESID 50 (K): CB 32.967 32.967 31.789 1.178 RESID 50 (K): H 7.975 7.975 8.526 -0.551 RESID 51 (A): N 118.238 118.238 120.576 -2.338 RESID 51 (A): HA 3.989 3.989 4.042 -0.053 RESID 51 (A): CA 55.393 55.393 55.071 0.322 RESID 51 (A): CB 18.212 18.212 18.301 -0.089 RESID 51 (A): H 7.614 7.614 8.361 -0.747 RESID 52 (R): N 120.311 120.311 119.318 0.993 RESID 52 (R): HA 5.891 5.891 4.111 1.780 RESID 52 (R): CA 60.050 60.050 59.260 0.790 RESID 52 (R): CB 30.411 30.411 30.486 -0.075 RESID 52 (R): H 7.883 7.883 7.702 0.181 RESID 53 (L): N 119.541 119.541 119.818 -0.277 RESID 53 (L): HA 3.946 3.946 4.166 -0.220 RESID 53 (L): CA 58.489 58.489 58.424 0.065 RESID 53 (L): CB 42.442 42.442 41.264 1.178 RESID 53 (L): H 8.553 8.553 8.716 -0.163 RESID 54 (L): N 117.789 117.789 120.463 -2.674 RESID 54 (L): HA 4.065 4.065 3.885 0.180 RESID 54 (L): CA 58.642 58.642 58.113 0.529 RESID 54 (L): CB 41.319 41.319 41.417 -0.098 RESID 54 (L): H 8.341 8.341 8.368 -0.027 RESID 55 (R): N 121.176 121.176 118.673 2.503 RESID 55 (R): HA 4.068 4.068 4.042 0.026 RESID 55 (R): CA 60.325 60.325 58.924 1.401 RESID 55 (R): CB 30.070 30.070 29.862 0.208 RESID 55 (R): H 7.864 7.864 7.813 0.051 RESID 56 (E): N 119.256 119.256 120.710 -1.454 RESID 56 (E): HA 4.060 4.060 4.114 -0.054 RESID 56 (E): CA 59.894 59.894 59.497 0.397 RESID 56 (E): CB 29.901 29.901 29.467 0.434 RESID 56 (E): H 8.390 8.390 7.727 0.663 RESID 57 (L): N 120.312 120.312 117.572 2.740 RESID 57 (L): HA 4.128 4.128 4.200 -0.072 RESID 57 (L): CA 58.621 58.621 58.310 0.311 RESID 57 (L): CB 42.229 42.229 41.309 0.921 RESID 57 (L): H 8.802 8.802 8.246 0.556 RESID 58 (T): N 117.791 117.791 117.519 0.272 RESID 58 (T): HA 4.341 4.341 4.154 0.187 RESID 58 (T): CA 67.542 67.542 66.526 1.016 RESID 58 (T): CB 69.157 69.157 68.311 0.846 RESID 58 (T): H 8.182 8.182 8.065 0.117 RESID 59 (V): N 123.554 123.554 120.701 2.853 RESID 59 (V): HA 3.723 3.723 3.625 0.098 RESID 59 (V): CA 66.855 66.855 65.511 1.344 RESID 59 (V): H 7.978 7.978 8.268 -0.290 RESID 60 (S): N 116.859 116.859 114.965 1.894 RESID 60 (S): HA 4.155 4.155 1.743 2.412 RESID 60 (S): CA 63.412 63.412 60.910 2.502 RESID 60 (S): H 7.715 7.715 7.533 0.182 RESID 61 (E): N 124.072 124.072 120.539 3.533 RESID 61 (E): HA 3.626 3.626 3.749 -0.123 RESID 61 (E): CA 60.502 60.502 59.151 1.351 RESID 61 (E): CB 29.794 29.794 29.463 0.331 RESID 61 (E): H 8.517 8.517 8.217 0.300 RESID 62 (A): N 120.467 120.467 122.258 -1.791 RESID 62 (A): HA 4.149 4.149 4.053 0.096 RESID 62 (A): CA 55.226 55.226 54.972 0.254 RESID 62 (A): CB 17.845 17.845 18.309 -0.464 RESID 62 (A): H 7.853 7.853 7.572 0.281 RESID 63 (F): N 119.936 119.936 117.164 2.772 RESID 63 (F): HA 4.265 4.265 4.232 0.033 RESID 63 (F): CA 61.536 61.536 58.698 2.838 RESID 63 (F): CB 39.192 39.192 37.528 1.664 RESID 63 (F): H 7.946 7.946 7.017 0.929 RESID 64 (I): N 122.630 122.630 120.360 2.270 RESID 64 (I): HA 3.620 3.620 3.569 0.051 RESID 64 (I): CA 66.358 66.358 64.414 1.944 RESID 64 (I): CB 38.381 38.381 36.860 1.521 RESID 64 (I): H 8.595 8.595 8.252 0.343 RESID 65 (E): N 120.257 120.257 119.364 0.893 RESID 65 (E): HA 4.589 4.589 4.004 0.585 RESID 65 (E): CA 59.356 59.356 59.747 -0.391 RESID 65 (E): CB 29.601 29.601 29.369 0.232 RESID 65 (E): H 9.078 9.078 8.233 0.845 RESID 66 (G): N 108.368 108.368 107.277 1.091 RESID 66 (G): CA 47.153 47.153 46.712 0.441 RESID 66 (G): H 8.379 8.379 8.275 0.104 RESID 67 (S): N 119.358 119.358 117.689 1.669 RESID 67 (S): HA 3.988 3.988 4.109 -0.121 RESID 67 (S): CA 62.501 62.501 61.631 0.870 RESID 67 (S): CB 63.441 63.441 63.248 0.193 RESID 67 (S): H 7.694 7.694 8.234 -0.540 RESID 68 (R): N 121.212 121.212 119.513 1.699 RESID 68 (R): HA 3.908 3.908 4.246 -0.338 RESID 68 (R): CA 61.041 61.041 58.885 2.156 RESID 68 (R): CB 30.757 30.757 29.611 1.145 RESID 68 (R): H 8.684 8.684 8.193 0.491 RESID 69 (G): N 124.556 124.556 107.212 17.344 RESID 69 (G): CA 47.263 47.263 46.639 0.624 RESID 69 (G): H 8.068 8.068 8.270 -0.202 RESID 70 (Y): N 123.123 123.123 123.439 -0.316 RESID 70 (Y): HA 4.069 4.069 4.141 -0.072 RESID 70 (Y): CA 60.820 60.820 61.360 -0.540 RESID 70 (Y): CB 37.747 37.747 38.504 -0.757 RESID 70 (Y): H 7.337 7.337 7.622 -0.285 RESID 71 (F): N 117.809 117.809 118.180 -0.371 RESID 71 (F): HA 3.667 3.667 4.020 -0.353 RESID 71 (F): CA 60.489 60.489 60.259 0.230 RESID 71 (F): CB 38.749 38.749 37.920 0.829 RESID 71 (F): H 7.965 7.965 7.588 0.377 RESID 72 (Q): N 115.519 115.519 117.970 -2.451 RESID 72 (Q): HA 3.858 3.858 4.065 -0.207 RESID 72 (Q): CA 59.608 59.608 59.037 0.571 RESID 72 (Q): CB 28.996 28.996 28.649 0.347 RESID 72 (Q): H 8.522 8.522 7.830 0.692 RESID 73 (R): N 118.947 118.947 117.108 1.839 RESID 73 (R): HA 3.872 3.872 4.106 -0.234 RESID 73 (R): CA 59.921 59.921 58.420 1.501 RESID 73 (R): CB 30.086 30.086 29.903 0.183 RESID 73 (R): H 7.677 7.677 7.663 0.014 RESID 74 (E): N 121.204 121.204 121.552 -0.348 RESID 74 (E): HA 3.682 3.682 3.925 -0.243 RESID 74 (E): CA 58.934 58.934 58.930 0.004 RESID 74 (E): CB 29.693 29.693 28.934 0.759 RESID 74 (E): H 7.897 7.897 8.242 -0.345 RESID 75 (L): N 115.348 115.348 118.823 -3.475 RESID 75 (L): HA 4.060 4.060 4.175 -0.115 RESID 75 (L): CA 56.894 56.894 57.675 -0.780 RESID 75 (L): CB 42.330 42.330 42.090 0.240 RESID 75 (L): H 7.746 7.746 7.744 0.002 RESID 76 (K): N 117.429 117.429 117.222 0.207 RESID 76 (K): HA 4.200 4.200 4.287 -0.087 RESID 76 (K): CA 56.608 56.608 57.117 -0.509 RESID 76 (K): CB 32.883 32.883 32.284 0.599 RESID 76 (K): H 7.233 7.233 7.812 -0.579 RESID 77 (R): N 120.555 120.555 120.503 0.052 RESID 77 (R): HA 4.126 4.126 4.069 0.057 RESID 77 (R): CA 57.699 57.699 58.742 -1.043 RESID 77 (R): CB 31.798 31.798 30.412 1.386 RESID 77 (R): H 7.701 7.701 8.053 -0.352 RESID 78 (T): N 111.768 111.768 107.474 4.294 RESID 78 (T): HA 4.414 4.414 4.108 0.306 RESID 78 (T): CA 62.557 62.557 64.374 -1.817 RESID 78 (T): CB 69.221 69.221 67.502 1.719 RESID 78 (T): H 8.638 8.638 8.226 0.412 RESID 79 (D): N 120.616 120.616 119.967 0.649 RESID 79 (D): HA 4.632 4.632 4.877 -0.245 RESID 79 (D): CA 52.962 52.962 54.582 -1.620 RESID 79 (D): CB 40.246 40.246 40.980 -0.734 RESID 79 (D): H 8.465 8.465 8.430 0.035 RESID 80 (L): N 120.063 120.063 117.332 2.731 RESID 80 (L): HA 4.245 4.245 4.755 -0.510 RESID 80 (L): CA 55.212 55.212 53.794 1.419 RESID 80 (L): CB 43.795 43.795 45.937 -2.142 RESID 80 (L): H 7.157 7.157 7.457 -0.300 RESID 81 (D): N 125.396 125.396 121.680 3.716 RESID 81 (D): HA 4.569 4.569 4.948 -0.379 RESID 81 (D): CA 53.977 53.977 53.431 0.546 RESID 81 (D): CB 42.800 42.800 42.581 0.219 RESID 81 (D): H 8.926 8.926 8.212 0.714 RESID 82 (L): N 122.508 122.508 119.437 3.071 RESID 82 (L): HA 3.838 3.838 4.178 -0.340 RESID 82 (L): CA 58.821 58.821 57.892 0.929 RESID 82 (L): CB 42.195 42.195 41.829 0.366 RESID 82 (L): H 8.281 8.281 8.241 0.040 RESID 83 (L): N 119.413 119.413 120.488 -1.075 RESID 83 (L): HA 4.072 4.072 4.275 -0.203 RESID 83 (L): CA 58.028 58.028 58.215 -0.187 RESID 83 (L): CB 41.351 41.351 40.359 0.992 RESID 83 (L): H 8.149 8.149 8.169 -0.020 RESID 84 (E): N 119.941 119.941 117.982 1.959 RESID 84 (E): HA 3.846 3.846 3.756 0.090 RESID 84 (E): CA 58.523 58.523 59.014 -0.491 RESID 84 (E): CB 30.212 30.212 28.912 1.300 RESID 84 (E): H 7.725 7.725 8.457 -0.732 RESID 85 (K): N 119.400 119.400 119.756 -0.356 RESID 85 (K): HA 3.801 3.801 3.804 -0.003 RESID 85 (K): CA 60.820 60.820 59.144 1.676 RESID 85 (K): CB 32.915 32.915 32.089 0.826 RESID 85 (K): H 8.117 8.117 8.122 -0.005 RESID 86 (F): N 117.969 117.969 118.665 -0.696 RESID 86 (F): HA 4.289 4.289 4.108 0.181 RESID 86 (F): CA 60.869 60.869 61.258 -0.389 RESID 86 (F): CB 38.755 38.755 38.600 0.155 RESID 86 (F): H 7.975 7.975 8.110 -0.135 RESID 87 (N): N 118.904 118.904 118.153 0.751 RESID 87 (N): HA 4.361 4.361 4.359 0.002 RESID 87 (N): CA 56.268 56.268 56.498 -0.230 RESID 87 (N): CB 38.098 38.098 38.686 -0.588 RESID 87 (N): H 8.259 8.259 7.306 0.953 RESID 88 (F): N 121.068 121.068 118.479 2.589 RESID 88 (F): HA 4.266 4.266 3.225 1.041 RESID 88 (F): CA 59.787 59.787 58.516 1.271 RESID 88 (F): CB 38.030 38.030 37.121 0.909 RESID 88 (F): H 8.618 8.618 7.366 1.252 RESID 89 (E): N 120.500 120.500 119.418 1.082 RESID 89 (E): HA 3.853 3.853 3.999 -0.146 RESID 89 (E): CA 60.497 60.497 59.535 0.962 RESID 89 (E): CB 29.511 29.511 29.160 0.351 RESID 89 (E): H 8.709 8.709 8.713 -0.004 RESID 90 (A): N 123.117 123.117 122.123 0.994 RESID 90 (A): HA 4.038 4.038 4.195 -0.157 RESID 90 (A): CA 55.001 55.001 54.927 0.074 RESID 90 (A): CB 17.948 17.948 18.133 -0.184 RESID 90 (A): H 8.158 8.158 8.035 0.123 RESID 91 (A): N 122.919 122.919 121.256 1.663 RESID 91 (A): HA 3.951 3.951 4.197 -0.246 RESID 91 (A): CA 55.279 55.279 54.584 0.695 RESID 91 (A): CB 17.666 17.666 18.384 -0.718 RESID 91 (A): H 7.841 7.841 8.132 -0.291 RESID 92 (L): N 119.956 119.956 119.799 0.157 RESID 92 (L): HA 4.047 4.047 4.160 -0.113 RESID 92 (L): CA 58.459 58.459 58.231 0.228 RESID 92 (L): CB 42.159 42.159 41.851 0.308 RESID 92 (L): H 8.091 8.091 8.445 -0.354 RESID 93 (A): N 120.763 120.763 120.934 -0.171 RESID 93 (A): HA 4.130 4.130 4.130 0.000 RESID 93 (A): CA 55.404 55.404 55.271 0.133 RESID 93 (A): CB 17.870 17.870 18.219 -0.349 RESID 93 (A): H 7.774 7.774 7.897 -0.123 RESID 94 (T): N 117.510 117.510 115.822 1.688 RESID 94 (T): HA 4.234 4.234 4.031 0.203 RESID 94 (T): CA 67.364 67.364 67.216 0.148 RESID 94 (T): CB 68.779 68.779 68.939 -0.160 RESID 94 (T): H 8.188 8.188 7.820 0.368 RESID 95 (G): N 110.009 110.009 109.380 0.629 RESID 95 (G): CA 48.150 48.150 46.650 1.500 RESID 95 (G): H 8.547 8.547 8.825 -0.278 RESID 96 (D): N 121.634 121.634 122.701 -1.067 RESID 96 (D): HA 4.268 4.268 4.431 -0.163 RESID 96 (D): CA 57.936 57.936 57.375 0.561 RESID 96 (D): CB 40.640 40.640 40.966 -0.326 RESID 96 (D): H 8.548 8.548 8.112 0.436 RESID 97 (L): N 122.599 122.599 119.590 3.009 RESID 97 (L): HA 4.008 4.008 4.071 -0.063 RESID 97 (L): CA 58.442 58.442 57.681 0.761 RESID 97 (L): CB 41.929 41.929 42.285 -0.356 RESID 97 (L): H 7.618 7.618 7.665 -0.047 RESID 98 (L): N 119.913 119.913 118.054 1.859 RESID 98 (L): HA 4.031 4.031 4.110 -0.079 RESID 98 (L): CA 57.808 57.808 58.154 -0.346 RESID 98 (L): CB 42.361 42.361 41.246 1.115 RESID 98 (L): H 8.224 8.224 7.878 0.346 RESID 99 (L): N 118.616 118.616 120.454 -1.838 RESID 99 (L): HA 3.975 3.975 3.856 0.119 RESID 99 (L): CA 58.069 58.069 57.952 0.117 RESID 99 (L): CB 42.165 42.165 41.599 0.566 RESID 99 (L): H 8.359 8.359 8.582 -0.223 RESID 100 (K): N 118.988 118.988 118.751 0.237 RESID 100 (K): HA 3.884 3.884 3.938 -0.054 RESID 100 (K): CA 60.267 60.267 60.096 0.171 RESID 100 (K): CB 32.171 32.171 32.104 0.067 RESID 100 (K): H 7.566 7.566 7.780 -0.214 RESID 101 (D): N 121.591 121.591 120.750 0.841 RESID 101 (D): HA 4.397 4.397 4.504 -0.107 RESID 101 (D): CA 57.696 57.696 56.696 1.000 RESID 101 (D): CB 40.405 40.405 40.782 -0.377 RESID 101 (D): H 7.743 7.743 7.845 -0.102 RESID 102 (L): N 123.215 123.215 120.325 2.890 RESID 102 (L): HA 3.850 3.850 3.873 -0.023 RESID 102 (L): CA 59.841 59.841 58.282 1.559 RESID 102 (L): CB 42.572 42.572 41.811 0.761 RESID 102 (L): H 8.760 8.760 8.371 0.389 RESID 103 (K): N 119.648 119.648 118.486 1.162 RESID 103 (K): HA 4.068 4.068 4.429 -0.361 RESID 103 (K): CA 58.792 58.792 59.161 -0.369 RESID 103 (K): CB 31.132 31.132 32.155 -1.023 RESID 103 (K): H 8.883 8.883 7.814 1.069 RESID 104 (A): N 122.844 122.844 121.993 0.851 RESID 104 (A): HA 4.160 4.160 4.209 -0.049 RESID 104 (A): CA 55.300 55.300 54.834 0.466 RESID 104 (A): CB 18.020 18.020 18.302 -0.282 RESID 104 (A): H 7.721 7.721 7.640 0.081 RESID 105 (L): N 120.380 120.380 118.814 1.566 RESID 105 (L): HA 3.992 3.992 4.008 -0.016 RESID 105 (L): CA 58.186 58.186 58.145 0.041 RESID 105 (L): CB 42.804 42.804 41.092 1.712 RESID 105 (L): H 7.762 7.762 8.191 -0.429 RESID 106 (Q): N 118.781 118.781 119.392 -0.611 RESID 106 (Q): HA 3.585 3.585 3.906 -0.321 RESID 106 (Q): CA 59.977 59.977 59.487 0.490 RESID 106 (Q): CB 29.627 29.627 28.470 1.157 RESID 106 (Q): H 8.658 8.658 7.960 0.698 RESID 107 (K): N 118.977 118.977 118.912 0.065 RESID 107 (K): HA 3.948 3.948 4.134 -0.186 RESID 107 (K): CA 59.495 59.495 58.231 1.264 RESID 107 (K): CB 32.423 32.423 31.631 0.792 RESID 107 (K): H 7.786 7.786 7.728 0.058 RESID 108 (R): N 117.470 117.470 120.345 -2.875 RESID 108 (R): HA 4.003 4.003 4.108 -0.105 RESID 108 (R): CA 59.582 59.582 59.516 0.066 RESID 108 (R): CB 31.628 31.628 30.108 1.520 RESID 108 (R): H 7.469 7.469 7.639 -0.170 RESID 109 (V): N 117.865 117.865 120.440 -2.575 RESID 109 (V): HA 3.482 3.482 3.671 -0.189 RESID 109 (V): CA 66.611 66.611 66.673 -0.062 RESID 109 (V): CB 32.211 32.211 31.591 0.620 RESID 109 (V): H 8.084 8.084 8.568 -0.484 RESID 110 (Q): N 119.617 119.617 117.654 1.963 RESID 110 (Q): HA 3.876 3.876 3.993 -0.117 RESID 110 (Q): CA 59.234 59.234 58.701 0.533 RESID 110 (Q): CB 29.024 29.024 28.612 0.412 RESID 110 (Q): H 8.512 8.512 8.330 0.182 RESID 111 (D): N 117.490 117.490 116.888 0.602 RESID 111 (D): HA 4.491 4.491 4.570 -0.079 RESID 111 (D): CA 55.281 55.281 55.725 -0.444 RESID 111 (D): CB 40.835 40.835 42.413 -1.579 RESID 111 (D): H 8.194 8.194 7.785 0.409 RESID 112 (S): N 116.625 116.625 112.614 4.011 RESID 112 (S): HA 4.288 4.288 4.079 0.209 RESID 112 (S): CA 59.770 59.770 60.935 -1.165 RESID 112 (S): CB 63.990 63.990 61.388 2.602 RESID 112 (S): H 7.479 7.479 8.519 -1.040 N HA C CA CB H RESID 20 (A): 2.322 0.215 ----- -0.119 0.808 0.002 RESID 21 (T): -0.757 0.297 ----- -0.340 0.956 0.225 RESID 22 (Q): 3.214 0.055 ----- -0.417 -0.085 0.287 RESID 23 (R): -0.027 0.041 ----- -0.370 -0.235 0.473 RESID 24 (F): 1.192 ----- ----- ----- ----- 0.697 RESID 25 (H): ----- -0.238 ----- 2.420 -1.672 ----- RESID 26 (E): -1.497 -0.183 ----- -0.535 -0.346 -0.651 RESID 27 (I): 3.992 0.175 ----- -2.010 -0.604 -0.199 RESID 28 (E): 1.241 -0.127 ----- 0.514 0.552 0.185 RESID 29 (K): -0.995 -0.120 ----- 0.282 0.215 -0.378 RESID 30 (F): 1.849 0.189 ----- -1.605 0.254 0.039 RESID 31 (L): -0.503 -0.278 ----- -1.214 -0.203 0.639 RESID 32 (L): 2.990 -0.022 ----- 0.380 1.099 0.096 RESID 33 (H): -0.927 -0.025 ----- -0.083 0.002 -0.656 RESID 34 (I): -1.913 -0.185 ----- -1.292 -0.733 -0.320 RESID 35 (T): 1.490 0.122 ----- 2.044 0.584 -0.124 RESID 36 (H): -2.709 0.227 ----- -0.545 -0.834 -0.687 RESID 37 (E): 0.813 0.017 ----- 0.043 0.295 -0.640 RESID 38 (V): 3.142 -0.311 ----- 1.339 0.430 0.893 RESID 39 (D): -0.249 -0.215 ----- -0.200 -0.413 0.288 RESID 40 (D): -1.752 -0.006 ----- 0.233 0.089 -0.378 RESID 41 (L): 6.022 -0.050 ----- -0.423 0.637 -0.131 RESID 42 (E): -3.017 -0.302 ----- -0.186 0.077 -0.313 RESID 43 (K): 1.808 -0.103 ----- 0.579 1.273 -0.132 RESID 44 (T): -2.115 -0.162 ----- -0.539 0.585 0.952 RESID 45 (G): 4.437 ----- ----- 0.702 ----- 0.405 RESID 46 (N): 0.121 0.184 ----- 0.344 2.585 -0.523 RESID 47 (K): 7.155 -0.154 ----- 0.581 -0.044 0.323 RESID 48 (D): 6.617 -0.338 ----- 3.360 -1.344 0.073 RESID 49 (E): -0.217 0.152 ----- ----- ----- -0.642 RESID 50 (K): 1.076 -0.351 ----- 0.262 1.178 -0.551 RESID 51 (A): -2.338 -0.053 ----- 0.322 -0.089 -0.747 RESID 52 (R): 0.993 1.780 ----- 0.790 -0.075 0.181 RESID 53 (L): -0.277 -0.220 ----- 0.065 1.178 -0.163 RESID 54 (L): -2.674 0.180 ----- 0.529 -0.098 -0.027 RESID 55 (R): 2.503 0.026 ----- 1.401 0.208 0.051 RESID 56 (E): -1.454 -0.054 ----- 0.397 0.434 0.663 RESID 57 (L): 2.740 -0.072 ----- 0.311 0.921 0.556 RESID 58 (T): 0.272 0.187 ----- 1.016 0.846 0.117 RESID 59 (V): 2.853 0.098 ----- 1.344 ----- -0.290 RESID 60 (S): 1.894 2.412 ----- 2.502 ----- 0.182 RESID 61 (E): 3.533 -0.123 ----- 1.351 0.331 0.300 RESID 62 (A): -1.791 0.096 ----- 0.254 -0.464 0.281 RESID 63 (F): 2.772 0.033 ----- 2.838 1.664 0.929 RESID 64 (I): 2.270 0.051 ----- 1.944 1.521 0.343 RESID 65 (E): 0.893 0.585 ----- -0.391 0.232 0.845 RESID 66 (G): 1.091 ----- ----- 0.441 ----- 0.104 RESID 67 (S): 1.669 -0.121 ----- 0.870 0.193 -0.540 RESID 68 (R): 1.699 -0.338 ----- 2.156 1.145 0.491 RESID 69 (G): 17.344 ----- ----- 0.624 ----- -0.202 RESID 70 (Y): -0.316 -0.072 ----- -0.540 -0.757 -0.285 RESID 71 (F): -0.371 -0.353 ----- 0.230 0.829 0.377 RESID 72 (Q): -2.451 -0.207 ----- 0.571 0.347 0.692 RESID 73 (R): 1.839 -0.234 ----- 1.501 0.183 0.014 RESID 74 (E): -0.348 -0.243 ----- 0.004 0.759 -0.345 RESID 75 (L): -3.475 -0.115 ----- -0.780 0.240 0.002 RESID 76 (K): 0.207 -0.087 ----- -0.509 0.599 -0.579 RESID 77 (R): 0.052 0.057 ----- -1.043 1.386 -0.352 RESID 78 (T): 4.294 0.306 ----- -1.817 1.719 0.412 RESID 79 (D): 0.649 -0.245 ----- -1.620 -0.734 0.035 RESID 80 (L): 2.731 -0.510 ----- 1.419 -2.142 -0.300 RESID 81 (D): 3.716 -0.379 ----- 0.546 0.219 0.714 RESID 82 (L): 3.071 -0.340 ----- 0.929 0.366 0.040 RESID 83 (L): -1.075 -0.203 ----- -0.187 0.992 -0.020 RESID 84 (E): 1.959 0.090 ----- -0.491 1.300 -0.732 RESID 85 (K): -0.356 -0.003 ----- 1.676 0.826 -0.005 RESID 86 (F): -0.696 0.181 ----- -0.389 0.155 -0.135 RESID 87 (N): 0.751 0.002 ----- -0.230 -0.588 0.953 RESID 88 (F): 2.589 1.041 ----- 1.271 0.909 1.252 RESID 89 (E): 1.082 -0.146 ----- 0.962 0.351 -0.004 RESID 90 (A): 0.994 -0.157 ----- 0.074 -0.184 0.123 RESID 91 (A): 1.663 -0.246 ----- 0.695 -0.718 -0.291 RESID 92 (L): 0.157 -0.113 ----- 0.228 0.308 -0.354 RESID 93 (A): -0.171 0.000 ----- 0.133 -0.349 -0.123 RESID 94 (T): 1.688 0.203 ----- 0.148 -0.160 0.368 RESID 95 (G): 0.629 ----- ----- 1.500 ----- -0.278 RESID 96 (D): -1.067 -0.163 ----- 0.561 -0.326 0.436 RESID 97 (L): 3.009 -0.063 ----- 0.761 -0.356 -0.047 RESID 98 (L): 1.859 -0.079 ----- -0.346 1.115 0.346 RESID 99 (L): -1.838 0.119 ----- 0.117 0.566 -0.223 RESID 100 (K): 0.237 -0.054 ----- 0.171 0.067 -0.214 RESID 101 (D): 0.841 -0.107 ----- 1.000 -0.377 -0.102 RESID 102 (L): 2.890 -0.023 ----- 1.559 0.761 0.389 RESID 103 (K): 1.162 -0.361 ----- -0.369 -1.023 1.069 RESID 104 (A): 0.851 -0.049 ----- 0.466 -0.282 0.081 RESID 105 (L): 1.566 -0.016 ----- 0.041 1.712 -0.429 RESID 106 (Q): -0.611 -0.321 ----- 0.490 1.157 0.698 RESID 107 (K): 0.065 -0.186 ----- 1.264 0.792 0.058 RESID 108 (R): -2.875 -0.105 ----- 0.066 1.520 -0.170 RESID 109 (V): -2.575 -0.189 ----- -0.062 0.620 -0.484 RESID 110 (Q): 1.963 -0.117 ----- 0.533 0.412 0.182 RESID 111 (D): 0.602 -0.079 ----- -0.444 -1.579 0.409 RESID 112 (S): 4.011 0.209 ----- -1.165 2.602 -1.040 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 92 Average Difference: -1.040 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 97 Average Difference: 0.002 +/- 0.377 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: 1.059 ppm Count: 92 Average Difference: -0.315 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 86 Average Difference: -0.310 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 92 Average Difference: -0.049 +/- 0.467 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.220 0.002 RESID 19 (T): CA 63.013 63.013 64.872 -1.859 RESID 19 (T): CB 69.504 69.504 68.871 0.633 RESID 20 (A): N 125.065 125.065 124.138 0.927 RESID 20 (A): HA 4.150 4.150 3.981 0.169 RESID 20 (A): CA 54.956 54.956 54.983 -0.027 RESID 20 (A): CB 18.997 18.997 18.423 0.574 RESID 20 (A): H 8.404 8.404 8.459 -0.055 RESID 21 (T): N 109.840 109.840 111.181 -1.341 RESID 21 (T): HA 4.235 4.235 3.972 0.263 RESID 21 (T): CA 64.668 64.668 64.731 -0.063 RESID 21 (T): CB 68.923 68.923 68.088 0.835 RESID 21 (T): H 7.910 7.910 8.017 -0.107 RESID 22 (Q): N 122.037 122.037 120.102 1.935 RESID 22 (Q): HA 4.051 4.051 3.857 0.194 RESID 22 (Q): CA 58.164 58.164 58.721 -0.557 RESID 22 (Q): CB 28.557 28.557 28.482 0.075 RESID 22 (Q): H 7.953 7.953 7.534 0.419 RESID 23 (R): N 118.944 118.944 119.611 -0.667 RESID 23 (R): HA 4.106 4.106 4.069 0.037 RESID 23 (R): CA 58.092 58.092 58.665 -0.573 RESID 23 (R): CB 30.147 30.147 30.454 -0.307 RESID 23 (R): H 7.922 7.922 7.437 0.485 RESID 24 (F): N 116.543 116.543 115.217 1.326 RESID 24 (F): H 8.276 8.276 7.662 0.614 RESID 25 (H): HA 4.495 4.495 4.601 -0.106 RESID 25 (H): CA 60.020 60.020 59.014 1.006 RESID 25 (H): CB 30.052 30.052 30.642 -0.590 RESID 26 (E): N 118.298 118.298 120.001 -1.703 RESID 26 (E): HA 3.990 3.990 4.164 -0.174 RESID 26 (E): CA 59.378 59.378 59.862 -0.484 RESID 26 (E): CB 29.312 29.312 29.467 -0.155 RESID 26 (E): H 8.148 8.148 8.586 -0.438 RESID 27 (I): N 121.761 121.761 117.290 4.471 RESID 27 (I): HA 3.964 3.964 3.733 0.231 RESID 27 (I): CA 63.463 63.463 63.615 -0.152 RESID 27 (I): CB 37.250 37.250 36.690 0.560 RESID 27 (I): H 8.165 8.165 8.095 0.070 RESID 28 (E): N 122.042 122.042 121.155 0.887 RESID 28 (E): HA 3.837 3.837 3.984 -0.147 RESID 28 (E): CA 60.628 60.628 59.613 1.015 RESID 28 (E): CB 30.006 30.006 29.181 0.825 RESID 28 (E): H 8.541 8.541 7.876 0.665 RESID 29 (K): N 117.967 117.967 119.432 -1.465 RESID 29 (K): HA 3.942 3.942 3.804 0.138 RESID 29 (K): CA 59.741 59.741 59.252 0.489 RESID 29 (K): CB 32.452 32.452 32.210 0.242 RESID 29 (K): H 7.517 7.517 7.893 -0.376 RESID 30 (F): N 122.144 122.144 119.693 2.451 RESID 30 (F): HA 4.429 4.429 4.264 0.165 RESID 30 (F): CA 60.787 60.787 60.565 0.222 RESID 30 (F): CB 39.211 39.211 38.652 0.559 RESID 30 (F): H 8.066 8.066 7.948 0.118 RESID 31 (L): N 119.404 119.404 119.572 -0.168 RESID 31 (L): HA 3.734 3.734 3.873 -0.139 RESID 31 (L): CA 57.764 57.764 58.889 -1.125 RESID 31 (L): CB 41.436 41.436 41.505 -0.069 RESID 31 (L): H 8.739 8.739 7.829 0.910 RESID 32 (L): N 121.073 121.073 118.382 2.691 RESID 32 (L): HA 3.960 3.960 3.915 0.045 RESID 32 (L): CA 58.332 58.332 57.882 0.451 RESID 32 (L): CB 41.962 41.962 40.853 1.109 RESID 32 (L): H 7.736 7.736 7.372 0.364 RESID 33 (H): N 118.629 118.629 117.071 1.558 RESID 33 (H): HA 4.346 4.346 4.288 0.058 RESID 33 (H): CA 59.645 59.645 58.922 0.723 RESID 33 (H): CB 30.301 30.301 29.823 0.478 RESID 33 (H): H 7.681 7.681 7.558 0.123 RESID 34 (I): N 118.602 118.602 120.821 -2.219 RESID 34 (I): HA 3.805 3.805 3.684 0.121 RESID 34 (I): CA 63.507 63.507 65.149 -1.642 RESID 34 (I): CB 37.445 37.445 38.135 -0.690 RESID 34 (I): H 8.502 8.502 8.648 -0.146 RESID 35 (T): N 117.776 117.776 116.234 1.542 RESID 35 (T): HA 4.116 4.116 3.891 0.225 RESID 35 (T): CA 68.694 68.694 67.343 1.351 RESID 35 (T): CB 68.694 68.694 68.683 0.011 RESID 35 (T): H 7.726 7.726 7.815 -0.089 RESID 36 (H): N 118.130 118.130 120.475 -2.345 RESID 36 (H): HA 4.401 4.401 4.289 0.112 RESID 36 (H): CA 58.786 58.786 58.998 -0.212 RESID 36 (H): CB 29.070 29.070 29.627 -0.557 RESID 36 (H): H 7.177 7.177 7.949 -0.772 RESID 37 (E): N 119.301 119.301 118.365 0.936 RESID 37 (E): HA 4.050 4.050 4.062 -0.012 RESID 37 (E): CA 59.557 59.557 59.413 0.144 RESID 37 (E): CB 30.056 30.056 29.632 0.424 RESID 37 (E): H 7.335 7.335 7.975 -0.640 RESID 38 (V): N 122.744 122.744 120.088 2.656 RESID 38 (V): HA 3.422 3.422 3.679 -0.257 RESID 38 (V): CA 67.049 67.049 65.983 1.066 RESID 38 (V): CB 31.373 31.373 30.887 0.486 RESID 38 (V): H 8.385 8.385 7.785 0.600 RESID 39 (D): N 120.471 120.471 120.150 0.321 RESID 39 (D): HA 4.147 4.147 4.342 -0.195 RESID 39 (D): CA 57.726 57.726 57.884 -0.158 RESID 39 (D): CB 40.387 40.387 40.691 -0.304 RESID 39 (D): H 8.054 8.054 7.812 0.242 RESID 40 (D): N 118.541 118.541 120.511 -1.970 RESID 40 (D): HA 4.420 4.420 4.372 0.048 RESID 40 (D): CA 57.487 57.487 57.655 -0.168 RESID 40 (D): CB 41.174 41.174 41.050 0.124 RESID 40 (D): H 7.587 7.587 7.647 -0.060 RESID 41 (L): N 123.241 123.241 117.599 5.642 RESID 41 (L): HA 4.168 4.168 4.242 -0.074 RESID 41 (L): CA 57.707 57.707 57.799 -0.092 RESID 41 (L): CB 41.909 41.909 41.453 0.456 RESID 41 (L): H 8.032 8.032 8.260 -0.228 RESID 42 (E): N 117.508 117.508 118.014 -0.506 RESID 42 (E): HA 3.920 3.920 4.282 -0.361 RESID 42 (E): CA 59.082 59.082 58.555 0.527 RESID 42 (E): CB 29.863 29.863 29.617 0.246 RESID 42 (E): H 8.010 8.010 8.384 -0.374 RESID 43 (K): N 117.032 117.032 118.313 -1.281 RESID 43 (K): HA 4.243 4.243 4.136 0.107 RESID 43 (K): CA 58.251 58.251 58.228 0.023 RESID 43 (K): CB 33.507 33.507 32.466 1.041 RESID 43 (K): H 7.596 7.596 7.551 0.045 RESID 44 (T): N 110.288 110.288 111.674 -1.386 RESID 44 (T): HA 4.271 4.271 4.296 -0.025 RESID 44 (T): CA 62.820 62.820 64.379 -1.559 RESID 44 (T): CB 70.733 70.733 70.186 0.547 RESID 44 (T): H 8.227 8.227 7.619 0.608 RESID 45 (G): N 112.257 112.257 106.778 5.479 RESID 45 (G): CA 46.661 46.661 45.373 1.288 RESID 45 (G): H 8.727 8.727 7.867 0.860 RESID 46 (N): N 118.416 118.416 119.327 -0.911 RESID 46 (N): HA 4.469 4.469 4.269 0.200 RESID 46 (N): CA 54.297 54.297 53.819 0.478 RESID 46 (N): CB 39.110 39.110 36.314 2.796 RESID 46 (N): H 7.716 7.716 8.359 -0.643 RESID 47 (K): N 126.481 126.481 119.390 7.091 RESID 47 (K): HA 3.988 3.988 4.080 -0.092 RESID 47 (K): CA 59.191 59.191 58.769 0.422 RESID 47 (K): CB 32.513 32.513 32.480 0.033 RESID 47 (K): H 8.770 8.770 8.405 0.365 RESID 48 (D): N 121.710 121.710 114.778 6.932 RESID 48 (D): HA 4.467 4.467 4.757 -0.290 RESID 48 (D): CA 57.635 57.635 54.392 3.243 RESID 48 (D): CB 40.444 40.444 41.181 -0.737 RESID 48 (D): H 8.229 8.229 7.981 0.248 RESID 49 (E): N 121.695 121.695 120.987 0.708 RESID 49 (E): HA 4.357 4.357 4.097 0.260 RESID 49 (E): H 8.048 8.048 8.560 -0.512 RESID 50 (K): N 120.099 120.099 119.125 0.974 RESID 50 (K): HA 3.651 3.651 3.899 -0.248 RESID 50 (K): CA 60.837 60.837 60.604 0.233 RESID 50 (K): CB 32.967 32.967 32.042 0.925 RESID 50 (K): H 7.975 7.975 8.551 -0.576 RESID 51 (A): N 118.238 118.238 119.492 -1.254 RESID 51 (A): HA 3.989 3.989 4.007 -0.018 RESID 51 (A): CA 55.393 55.393 54.930 0.463 RESID 51 (A): CB 18.212 18.212 18.447 -0.235 RESID 51 (A): H 7.614 7.614 8.394 -0.780 RESID 52 (R): N 120.311 120.311 119.043 1.268 RESID 52 (R): HA 5.891 5.891 4.049 1.842 RESID 52 (R): CA 60.050 60.050 59.580 0.470 RESID 52 (R): CB 30.411 30.411 30.419 -0.008 RESID 52 (R): H 7.883 7.883 7.725 0.158 RESID 53 (L): N 119.541 119.541 119.318 0.223 RESID 53 (L): HA 3.946 3.946 4.133 -0.187 RESID 53 (L): CA 58.489 58.489 58.402 0.087 RESID 53 (L): CB 42.442 42.442 41.327 1.115 RESID 53 (L): H 8.553 8.553 8.621 -0.068 RESID 54 (L): N 117.789 117.789 120.267 -2.478 RESID 54 (L): HA 4.065 4.065 3.881 0.184 RESID 54 (L): CA 58.642 58.642 57.941 0.701 RESID 54 (L): CB 41.319 41.319 41.270 0.049 RESID 54 (L): H 8.341 8.341 7.993 0.348 RESID 55 (R): N 121.176 121.176 118.481 2.695 RESID 55 (R): HA 4.068 4.068 4.080 -0.012 RESID 55 (R): CA 60.325 60.325 57.934 2.391 RESID 55 (R): CB 30.070 30.070 29.183 0.887 RESID 55 (R): H 7.864 7.864 7.831 0.033 RESID 56 (E): N 119.256 119.256 120.633 -1.377 RESID 56 (E): HA 4.060 4.060 4.138 -0.078 RESID 56 (E): CA 59.894 59.894 60.077 -0.183 RESID 56 (E): CB 29.901 29.901 29.490 0.411 RESID 56 (E): H 8.390 8.390 7.715 0.675 RESID 57 (L): N 120.312 120.312 118.332 1.980 RESID 57 (L): HA 4.128 4.128 4.521 -0.393 RESID 57 (L): CA 58.621 58.621 57.849 0.772 RESID 57 (L): CB 42.229 42.229 41.532 0.697 RESID 57 (L): H 8.802 8.802 8.147 0.655 RESID 58 (T): N 117.791 117.791 117.352 0.439 RESID 58 (T): HA 4.341 4.341 4.130 0.211 RESID 58 (T): CA 67.542 67.542 66.399 1.143 RESID 58 (T): CB 69.157 69.157 68.335 0.822 RESID 58 (T): H 8.182 8.182 8.230 -0.048 RESID 59 (V): N 123.554 123.554 120.442 3.112 RESID 59 (V): HA 3.723 3.723 3.551 0.172 RESID 59 (V): CA 66.855 66.855 66.495 0.360 RESID 59 (V): H 7.978 7.978 8.292 -0.314 RESID 60 (S): N 116.859 116.859 114.324 2.535 RESID 60 (S): HA 4.155 4.155 1.948 2.207 RESID 60 (S): CA 63.412 63.412 60.717 2.695 RESID 60 (S): H 7.715 7.715 7.718 -0.003 RESID 61 (E): N 124.072 124.072 121.258 2.814 RESID 61 (E): HA 3.626 3.626 3.813 -0.187 RESID 61 (E): CA 60.502 60.502 58.867 1.635 RESID 61 (E): CB 29.794 29.794 29.510 0.284 RESID 61 (E): H 8.517 8.517 8.208 0.309 RESID 62 (A): N 120.467 120.467 122.273 -1.806 RESID 62 (A): HA 4.149 4.149 4.094 0.055 RESID 62 (A): CA 55.226 55.226 54.806 0.420 RESID 62 (A): CB 17.845 17.845 18.527 -0.682 RESID 62 (A): H 7.853 7.853 7.512 0.341 RESID 63 (F): N 119.936 119.936 117.042 2.894 RESID 63 (F): HA 4.265 4.265 4.251 0.014 RESID 63 (F): CA 61.536 61.536 58.737 2.799 RESID 63 (F): CB 39.192 39.192 37.594 1.598 RESID 63 (F): H 7.946 7.946 7.080 0.866 RESID 64 (I): N 122.630 122.630 120.413 2.217 RESID 64 (I): HA 3.620 3.620 3.673 -0.053 RESID 64 (I): CA 66.358 66.358 64.495 1.863 RESID 64 (I): CB 38.381 38.381 36.969 1.412 RESID 64 (I): H 8.595 8.595 8.123 0.472 RESID 65 (E): N 120.257 120.257 119.270 0.987 RESID 65 (E): HA 4.589 4.589 4.006 0.583 RESID 65 (E): CA 59.356 59.356 59.827 -0.471 RESID 65 (E): CB 29.601 29.601 29.336 0.265 RESID 65 (E): H 9.078 9.078 8.103 0.975 RESID 66 (G): N 108.368 108.368 107.352 1.016 RESID 66 (G): CA 47.153 47.153 46.804 0.349 RESID 66 (G): H 8.379 8.379 8.221 0.158 RESID 67 (S): N 119.358 119.358 118.107 1.251 RESID 67 (S): HA 3.988 3.988 4.071 -0.083 RESID 67 (S): CA 62.501 62.501 61.771 0.730 RESID 67 (S): CB 63.441 63.441 63.000 0.441 RESID 67 (S): H 7.694 7.694 8.146 -0.452 RESID 68 (R): N 121.212 121.212 121.293 -0.081 RESID 68 (R): HA 3.908 3.908 4.133 -0.225 RESID 68 (R): CA 61.041 61.041 59.674 1.367 RESID 68 (R): CB 30.757 30.757 30.231 0.526 RESID 68 (R): H 8.684 8.684 7.871 0.813 RESID 69 (G): N 124.556 124.556 106.461 18.095 RESID 69 (G): CA 47.263 47.263 46.782 0.481 RESID 69 (G): H 8.068 8.068 8.049 0.019 RESID 70 (Y): N 123.123 123.123 123.342 -0.219 RESID 70 (Y): HA 4.069 4.069 4.094 -0.025 RESID 70 (Y): CA 60.820 60.820 61.603 -0.783 RESID 70 (Y): CB 37.747 37.747 38.499 -0.752 RESID 70 (Y): H 7.337 7.337 7.569 -0.232 RESID 71 (F): N 117.809 117.809 117.751 0.058 RESID 71 (F): HA 3.667 3.667 3.908 -0.241 RESID 71 (F): CA 60.489 60.489 60.467 0.022 RESID 71 (F): CB 38.749 38.749 37.946 0.803 RESID 71 (F): H 7.965 7.965 7.498 0.467 RESID 72 (Q): N 115.519 115.519 118.473 -2.954 RESID 72 (Q): HA 3.858 3.858 4.069 -0.211 RESID 72 (Q): CA 59.608 59.608 59.207 0.401 RESID 72 (Q): CB 28.996 28.996 28.675 0.321 RESID 72 (Q): H 8.522 8.522 7.854 0.668 RESID 73 (R): N 118.947 118.947 118.060 0.887 RESID 73 (R): HA 3.872 3.872 4.085 -0.213 RESID 73 (R): CA 59.921 59.921 58.786 1.135 RESID 73 (R): CB 30.086 30.086 29.674 0.412 RESID 73 (R): H 7.677 7.677 7.648 0.029 RESID 74 (E): N 121.204 121.204 120.709 0.495 RESID 74 (E): HA 3.682 3.682 3.980 -0.298 RESID 74 (E): CA 58.934 58.934 59.076 -0.142 RESID 74 (E): CB 29.693 29.693 28.794 0.899 RESID 74 (E): H 7.897 7.897 7.925 -0.028 RESID 75 (L): N 115.348 115.348 119.024 -3.676 RESID 75 (L): HA 4.060 4.060 4.171 -0.111 RESID 75 (L): CA 56.894 56.894 57.522 -0.628 RESID 75 (L): CB 42.330 42.330 41.995 0.335 RESID 75 (L): H 7.746 7.746 7.784 -0.038 RESID 76 (K): N 117.429 117.429 115.997 1.432 RESID 76 (K): HA 4.200 4.200 4.353 -0.153 RESID 76 (K): CA 56.608 56.608 55.629 0.979 RESID 76 (K): CB 32.883 32.883 32.373 0.510 RESID 76 (K): H 7.233 7.233 7.689 -0.456 RESID 77 (R): N 120.555 120.555 121.151 -0.596 RESID 77 (R): HA 4.126 4.126 4.091 0.035 RESID 77 (R): CA 57.699 57.699 58.734 -1.035 RESID 77 (R): CB 31.798 31.798 30.213 1.585 RESID 77 (R): H 7.701 7.701 8.017 -0.316 RESID 78 (T): N 111.768 111.768 107.710 4.058 RESID 78 (T): HA 4.414 4.414 4.087 0.327 RESID 78 (T): CA 62.557 62.557 64.471 -1.914 RESID 78 (T): CB 69.221 69.221 67.341 1.880 RESID 78 (T): H 8.638 8.638 8.332 0.306 RESID 79 (D): N 120.616 120.616 120.453 0.163 RESID 79 (D): HA 4.632 4.632 4.822 -0.190 RESID 79 (D): CA 52.962 52.962 54.422 -1.460 RESID 79 (D): CB 40.246 40.246 41.347 -1.101 RESID 79 (D): H 8.465 8.465 8.704 -0.239 RESID 80 (L): N 120.063 120.063 117.548 2.515 RESID 80 (L): HA 4.245 4.245 4.789 -0.544 RESID 80 (L): CA 55.212 55.212 53.887 1.325 RESID 80 (L): CB 43.795 43.795 45.550 -1.755 RESID 80 (L): H 7.157 7.157 7.448 -0.291 RESID 81 (D): N 125.396 125.396 122.012 3.384 RESID 81 (D): HA 4.569 4.569 4.966 -0.397 RESID 81 (D): CA 53.977 53.977 53.246 0.731 RESID 81 (D): CB 42.800 42.800 43.218 -0.418 RESID 81 (D): H 8.926 8.926 8.198 0.728 RESID 82 (L): N 122.508 122.508 120.375 2.133 RESID 82 (L): HA 3.838 3.838 4.399 -0.561 RESID 82 (L): CA 58.821 58.821 57.881 0.940 RESID 82 (L): CB 42.195 42.195 41.708 0.487 RESID 82 (L): H 8.281 8.281 8.266 0.015 RESID 83 (L): N 119.413 119.413 120.376 -0.963 RESID 83 (L): HA 4.072 4.072 4.107 -0.035 RESID 83 (L): CA 58.028 58.028 58.165 -0.137 RESID 83 (L): CB 41.351 41.351 40.361 0.990 RESID 83 (L): H 8.149 8.149 8.140 0.009 RESID 84 (E): N 119.941 119.941 117.940 2.001 RESID 84 (E): HA 3.846 3.846 3.754 0.092 RESID 84 (E): CA 58.523 58.523 59.229 -0.706 RESID 84 (E): CB 30.212 30.212 29.090 1.122 RESID 84 (E): H 7.725 7.725 8.578 -0.853 RESID 85 (K): N 119.400 119.400 119.600 -0.200 RESID 85 (K): HA 3.801 3.801 3.857 -0.056 RESID 85 (K): CA 60.820 60.820 59.248 1.572 RESID 85 (K): CB 32.915 32.915 32.304 0.611 RESID 85 (K): H 8.117 8.117 8.169 -0.052 RESID 86 (F): N 117.969 117.969 119.390 -1.421 RESID 86 (F): HA 4.289 4.289 4.105 0.184 RESID 86 (F): CA 60.869 60.869 61.934 -1.065 RESID 86 (F): CB 38.755 38.755 38.789 -0.035 RESID 86 (F): H 7.975 7.975 8.133 -0.158 RESID 87 (N): N 118.904 118.904 118.381 0.523 RESID 87 (N): HA 4.361 4.361 4.371 -0.010 RESID 87 (N): CA 56.268 56.268 56.505 -0.237 RESID 87 (N): CB 38.098 38.098 38.663 -0.565 RESID 87 (N): H 8.259 8.259 7.275 0.984 RESID 88 (F): N 121.068 121.068 118.476 2.592 RESID 88 (F): HA 4.266 4.266 3.346 0.920 RESID 88 (F): CA 59.787 59.787 58.595 1.192 RESID 88 (F): CB 38.030 38.030 37.097 0.932 RESID 88 (F): H 8.618 8.618 7.352 1.266 RESID 89 (E): N 120.500 120.500 119.373 1.127 RESID 89 (E): HA 3.853 3.853 3.922 -0.069 RESID 89 (E): CA 60.497 60.497 59.429 1.068 RESID 89 (E): CB 29.511 29.511 29.030 0.481 RESID 89 (E): H 8.709 8.709 8.677 0.032 RESID 90 (A): N 123.117 123.117 122.055 1.062 RESID 90 (A): HA 4.038 4.038 4.105 -0.067 RESID 90 (A): CA 55.001 55.001 54.850 0.151 RESID 90 (A): CB 17.948 17.948 18.096 -0.148 RESID 90 (A): H 8.158 8.158 7.949 0.209 RESID 91 (A): N 122.919 122.919 121.175 1.744 RESID 91 (A): HA 3.951 3.951 4.200 -0.249 RESID 91 (A): CA 55.279 55.279 54.613 0.666 RESID 91 (A): CB 17.666 17.666 18.390 -0.724 RESID 91 (A): H 7.841 7.841 8.121 -0.280 RESID 92 (L): N 119.956 119.956 119.757 0.199 RESID 92 (L): HA 4.047 4.047 4.120 -0.073 RESID 92 (L): CA 58.459 58.459 58.245 0.214 RESID 92 (L): CB 42.159 42.159 41.801 0.358 RESID 92 (L): H 8.091 8.091 8.371 -0.280 RESID 93 (A): N 120.763 120.763 120.934 -0.171 RESID 93 (A): HA 4.130 4.130 4.112 0.018 RESID 93 (A): CA 55.404 55.404 55.322 0.082 RESID 93 (A): CB 17.870 17.870 18.147 -0.277 RESID 93 (A): H 7.774 7.774 7.932 -0.158 RESID 94 (T): N 117.510 117.510 116.802 0.708 RESID 94 (T): HA 4.234 4.234 4.041 0.193 RESID 94 (T): CA 67.364 67.364 68.137 -0.773 RESID 94 (T): CB 68.779 68.779 68.721 0.058 RESID 94 (T): H 8.188 8.188 7.853 0.335 RESID 95 (G): N 110.009 110.009 109.494 0.515 RESID 95 (G): CA 48.150 48.150 46.561 1.589 RESID 95 (G): H 8.547 8.547 8.795 -0.248 RESID 96 (D): N 121.634 121.634 122.610 -0.976 RESID 96 (D): HA 4.268 4.268 4.426 -0.158 RESID 96 (D): CA 57.936 57.936 56.791 1.145 RESID 96 (D): CB 40.640 40.640 40.724 -0.084 RESID 96 (D): H 8.548 8.548 8.088 0.460 RESID 97 (L): N 122.599 122.599 119.592 3.007 RESID 97 (L): HA 4.008 4.008 4.045 -0.037 RESID 97 (L): CA 58.442 58.442 57.676 0.766 RESID 97 (L): CB 41.929 41.929 42.237 -0.308 RESID 97 (L): H 7.618 7.618 7.607 0.011 RESID 98 (L): N 119.913 119.913 118.296 1.617 RESID 98 (L): HA 4.031 4.031 4.250 -0.219 RESID 98 (L): CA 57.808 57.808 57.872 -0.064 RESID 98 (L): CB 42.361 42.361 41.289 1.072 RESID 98 (L): H 8.224 8.224 7.901 0.323 RESID 99 (L): N 118.616 118.616 120.695 -2.079 RESID 99 (L): HA 3.975 3.975 3.836 0.139 RESID 99 (L): CA 58.069 58.069 57.952 0.117 RESID 99 (L): CB 42.165 42.165 41.624 0.541 RESID 99 (L): H 8.359 8.359 8.552 -0.193 RESID 100 (K): N 118.988 118.988 118.691 0.297 RESID 100 (K): HA 3.884 3.884 3.944 -0.060 RESID 100 (K): CA 60.267 60.267 60.089 0.178 RESID 100 (K): CB 32.171 32.171 32.091 0.080 RESID 100 (K): H 7.566 7.566 7.766 -0.200 RESID 101 (D): N 121.591 121.591 120.651 0.940 RESID 101 (D): HA 4.397 4.397 4.478 -0.081 RESID 101 (D): CA 57.696 57.696 56.415 1.281 RESID 101 (D): CB 40.405 40.405 40.700 -0.295 RESID 101 (D): H 7.743 7.743 7.888 -0.145 RESID 102 (L): N 123.215 123.215 120.403 2.812 RESID 102 (L): HA 3.850 3.850 3.895 -0.045 RESID 102 (L): CA 59.841 59.841 58.370 1.471 RESID 102 (L): CB 42.572 42.572 41.819 0.753 RESID 102 (L): H 8.760 8.760 8.309 0.451 RESID 103 (K): N 119.648 119.648 117.898 1.750 RESID 103 (K): HA 4.068 4.068 4.056 0.012 RESID 103 (K): CA 58.792 58.792 58.758 0.034 RESID 103 (K): CB 31.132 31.132 31.202 -0.070 RESID 103 (K): H 8.883 8.883 7.795 1.088 RESID 104 (A): N 122.844 122.844 121.763 1.081 RESID 104 (A): HA 4.160 4.160 4.206 -0.046 RESID 104 (A): CA 55.300 55.300 54.686 0.614 RESID 104 (A): CB 18.020 18.020 18.182 -0.162 RESID 104 (A): H 7.721 7.721 7.709 0.012 RESID 105 (L): N 120.380 120.380 118.904 1.476 RESID 105 (L): HA 3.992 3.992 4.002 -0.010 RESID 105 (L): CA 58.186 58.186 58.246 -0.060 RESID 105 (L): CB 42.804 42.804 41.076 1.728 RESID 105 (L): H 7.762 7.762 8.050 -0.288 RESID 106 (Q): N 118.781 118.781 119.729 -0.948 RESID 106 (Q): HA 3.585 3.585 3.912 -0.327 RESID 106 (Q): CA 59.977 59.977 59.603 0.374 RESID 106 (Q): CB 29.627 29.627 28.533 1.094 RESID 106 (Q): H 8.658 8.658 8.048 0.610 RESID 107 (K): N 118.977 118.977 119.701 -0.724 RESID 107 (K): HA 3.948 3.948 4.075 -0.127 RESID 107 (K): CA 59.495 59.495 59.498 -0.003 RESID 107 (K): CB 32.423 32.423 32.090 0.333 RESID 107 (K): H 7.786 7.786 7.712 0.074 RESID 108 (R): N 117.470 117.470 120.342 -2.872 RESID 108 (R): HA 4.003 4.003 4.066 -0.063 RESID 108 (R): CA 59.582 59.582 59.463 0.119 RESID 108 (R): CB 31.628 31.628 30.370 1.258 RESID 108 (R): H 7.469 7.469 7.704 -0.235 RESID 109 (V): N 117.865 117.865 120.134 -2.269 RESID 109 (V): HA 3.482 3.482 3.675 -0.193 RESID 109 (V): CA 66.611 66.611 66.097 0.514 RESID 109 (V): CB 32.211 32.211 31.617 0.594 RESID 109 (V): H 8.084 8.084 8.524 -0.440 RESID 110 (Q): N 119.617 119.617 118.135 1.482 RESID 110 (Q): HA 3.876 3.876 4.060 -0.184 RESID 110 (Q): CA 59.234 59.234 58.707 0.527 RESID 110 (Q): CB 29.024 29.024 28.594 0.430 RESID 110 (Q): H 8.512 8.512 8.396 0.116 RESID 111 (D): N 117.490 117.490 119.122 -1.632 RESID 111 (D): HA 4.491 4.491 4.653 -0.162 RESID 111 (D): CA 55.281 55.281 55.602 -0.321 RESID 111 (D): CB 40.835 40.835 40.701 0.134 RESID 111 (D): H 8.194 8.194 8.213 -0.019 RESID 112 (S): N 116.625 116.625 114.830 1.795 RESID 112 (S): HA 4.288 4.288 4.252 0.036 RESID 112 (S): CA 59.770 59.770 60.987 -1.217 RESID 112 (S): CB 63.990 63.990 63.444 0.546 RESID 112 (S): H 7.479 7.479 7.764 -0.285 N HA C CA CB H RESID 20 (A): 0.927 0.169 ----- -0.027 0.574 -0.055 RESID 21 (T): -1.341 0.263 ----- -0.063 0.835 -0.107 RESID 22 (Q): 1.935 0.194 ----- -0.557 0.075 0.419 RESID 23 (R): -0.667 0.037 ----- -0.573 -0.307 0.485 RESID 24 (F): 1.326 ----- ----- ----- ----- 0.614 RESID 25 (H): ----- -0.106 ----- 1.006 -0.590 ----- RESID 26 (E): -1.703 -0.174 ----- -0.484 -0.155 -0.438 RESID 27 (I): 4.471 0.231 ----- -0.152 0.560 0.070 RESID 28 (E): 0.887 -0.147 ----- 1.015 0.825 0.665 RESID 29 (K): -1.465 0.138 ----- 0.489 0.242 -0.376 RESID 30 (F): 2.451 0.165 ----- 0.222 0.559 0.118 RESID 31 (L): -0.168 -0.139 ----- -1.125 -0.069 0.910 RESID 32 (L): 2.691 0.045 ----- 0.451 1.109 0.364 RESID 33 (H): 1.558 0.058 ----- 0.723 0.478 0.123 RESID 34 (I): -2.219 0.121 ----- -1.642 -0.690 -0.146 RESID 35 (T): 1.542 0.225 ----- 1.351 0.011 -0.089 RESID 36 (H): -2.345 0.112 ----- -0.212 -0.557 -0.772 RESID 37 (E): 0.936 -0.012 ----- 0.144 0.424 -0.640 RESID 38 (V): 2.656 -0.257 ----- 1.066 0.486 0.600 RESID 39 (D): 0.321 -0.195 ----- -0.158 -0.304 0.242 RESID 40 (D): -1.970 0.048 ----- -0.168 0.124 -0.060 RESID 41 (L): 5.642 -0.074 ----- -0.092 0.456 -0.228 RESID 42 (E): -0.506 -0.361 ----- 0.527 0.246 -0.374 RESID 43 (K): -1.281 0.107 ----- 0.023 1.041 0.045 RESID 44 (T): -1.386 -0.025 ----- -1.559 0.547 0.608 RESID 45 (G): 5.479 ----- ----- 1.288 ----- 0.860 RESID 46 (N): -0.911 0.200 ----- 0.478 2.796 -0.643 RESID 47 (K): 7.091 -0.092 ----- 0.422 0.033 0.365 RESID 48 (D): 6.932 -0.290 ----- 3.243 -0.737 0.248 RESID 49 (E): 0.708 0.260 ----- ----- ----- -0.512 RESID 50 (K): 0.974 -0.248 ----- 0.233 0.925 -0.576 RESID 51 (A): -1.254 -0.018 ----- 0.463 -0.235 -0.780 RESID 52 (R): 1.268 1.842 ----- 0.470 -0.008 0.158 RESID 53 (L): 0.223 -0.187 ----- 0.087 1.115 -0.068 RESID 54 (L): -2.478 0.184 ----- 0.701 0.049 0.348 RESID 55 (R): 2.695 -0.012 ----- 2.391 0.887 0.033 RESID 56 (E): -1.377 -0.078 ----- -0.183 0.411 0.675 RESID 57 (L): 1.980 -0.393 ----- 0.772 0.697 0.655 RESID 58 (T): 0.439 0.211 ----- 1.143 0.822 -0.048 RESID 59 (V): 3.112 0.172 ----- 0.360 ----- -0.314 RESID 60 (S): 2.535 2.207 ----- 2.695 ----- -0.003 RESID 61 (E): 2.814 -0.187 ----- 1.635 0.284 0.309 RESID 62 (A): -1.806 0.055 ----- 0.420 -0.682 0.341 RESID 63 (F): 2.894 0.014 ----- 2.799 1.598 0.866 RESID 64 (I): 2.217 -0.053 ----- 1.863 1.412 0.472 RESID 65 (E): 0.987 0.583 ----- -0.471 0.265 0.975 RESID 66 (G): 1.016 ----- ----- 0.349 ----- 0.158 RESID 67 (S): 1.251 -0.083 ----- 0.730 0.441 -0.452 RESID 68 (R): -0.081 -0.225 ----- 1.367 0.526 0.813 RESID 69 (G): 18.095 ----- ----- 0.481 ----- 0.019 RESID 70 (Y): -0.219 -0.025 ----- -0.783 -0.752 -0.232 RESID 71 (F): 0.058 -0.241 ----- 0.022 0.803 0.467 RESID 72 (Q): -2.954 -0.211 ----- 0.401 0.321 0.668 RESID 73 (R): 0.887 -0.213 ----- 1.135 0.412 0.029 RESID 74 (E): 0.495 -0.298 ----- -0.142 0.899 -0.028 RESID 75 (L): -3.676 -0.111 ----- -0.628 0.335 -0.038 RESID 76 (K): 1.432 -0.153 ----- 0.979 0.510 -0.456 RESID 77 (R): -0.596 0.035 ----- -1.035 1.585 -0.316 RESID 78 (T): 4.058 0.327 ----- -1.914 1.880 0.306 RESID 79 (D): 0.163 -0.190 ----- -1.460 -1.101 -0.239 RESID 80 (L): 2.515 -0.544 ----- 1.325 -1.755 -0.291 RESID 81 (D): 3.384 -0.397 ----- 0.731 -0.418 0.728 RESID 82 (L): 2.133 -0.561 ----- 0.940 0.487 0.015 RESID 83 (L): -0.963 -0.035 ----- -0.137 0.990 0.009 RESID 84 (E): 2.001 0.092 ----- -0.706 1.122 -0.853 RESID 85 (K): -0.200 -0.056 ----- 1.572 0.611 -0.052 RESID 86 (F): -1.421 0.184 ----- -1.065 -0.035 -0.158 RESID 87 (N): 0.523 -0.010 ----- -0.237 -0.565 0.984 RESID 88 (F): 2.592 0.920 ----- 1.192 0.932 1.266 RESID 89 (E): 1.127 -0.069 ----- 1.068 0.481 0.032 RESID 90 (A): 1.062 -0.067 ----- 0.151 -0.148 0.209 RESID 91 (A): 1.744 -0.249 ----- 0.666 -0.724 -0.280 RESID 92 (L): 0.199 -0.073 ----- 0.214 0.358 -0.280 RESID 93 (A): -0.171 0.018 ----- 0.082 -0.277 -0.158 RESID 94 (T): 0.708 0.193 ----- -0.773 0.058 0.335 RESID 95 (G): 0.515 ----- ----- 1.589 ----- -0.248 RESID 96 (D): -0.976 -0.158 ----- 1.145 -0.084 0.460 RESID 97 (L): 3.007 -0.037 ----- 0.766 -0.308 0.011 RESID 98 (L): 1.617 -0.219 ----- -0.064 1.072 0.323 RESID 99 (L): -2.079 0.139 ----- 0.117 0.541 -0.193 RESID 100 (K): 0.297 -0.060 ----- 0.178 0.080 -0.200 RESID 101 (D): 0.940 -0.081 ----- 1.281 -0.295 -0.145 RESID 102 (L): 2.812 -0.045 ----- 1.471 0.753 0.451 RESID 103 (K): 1.750 0.012 ----- 0.034 -0.070 1.088 RESID 104 (A): 1.081 -0.046 ----- 0.614 -0.162 0.012 RESID 105 (L): 1.476 -0.010 ----- -0.060 1.728 -0.288 RESID 106 (Q): -0.948 -0.327 ----- 0.374 1.094 0.610 RESID 107 (K): -0.724 -0.127 ----- -0.003 0.333 0.074 RESID 108 (R): -2.872 -0.063 ----- 0.119 1.258 -0.235 RESID 109 (V): -2.269 -0.193 ----- 0.514 0.594 -0.440 RESID 110 (Q): 1.482 -0.184 ----- 0.527 0.430 0.116 RESID 111 (D): -1.632 -0.162 ----- -0.321 0.134 -0.019 RESID 112 (S): 1.795 0.036 ----- -1.217 0.546 -0.285 DATA CS_STAT_INFO N RMS: 2.903 ppm Count: 92 Average Difference: -0.948 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 97 Average Difference: -0.008 +/- 0.364 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: 1.017 ppm Count: 92 Average Difference: -0.334 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 0.786 ppm Count: 86 Average Difference: -0.358 +/- 0.704 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 92 Average Difference: -0.094 +/- 0.452 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 3.998 0.224 RESID 19 (T): CA 63.013 63.013 65.591 -2.578 RESID 19 (T): CB 69.504 69.504 68.931 0.573 RESID 20 (A): N 125.065 125.065 122.561 2.504 RESID 20 (A): HA 4.150 4.150 3.946 0.204 RESID 20 (A): CA 54.956 54.956 54.959 -0.002 RESID 20 (A): CB 18.997 18.997 18.052 0.945 RESID 20 (A): H 8.404 8.404 7.889 0.515 RESID 21 (T): N 109.840 109.840 110.531 -0.691 RESID 21 (T): HA 4.235 4.235 3.901 0.334 RESID 21 (T): CA 64.668 64.668 64.802 -0.134 RESID 21 (T): CB 68.923 68.923 67.780 1.143 RESID 21 (T): H 7.910 7.910 8.533 -0.623 RESID 22 (Q): N 122.037 122.037 120.934 1.103 RESID 22 (Q): HA 4.051 4.051 4.079 -0.028 RESID 22 (Q): CA 58.164 58.164 58.529 -0.365 RESID 22 (Q): CB 28.557 28.557 28.463 0.094 RESID 22 (Q): H 7.953 7.953 8.189 -0.236 RESID 23 (R): N 118.944 118.944 118.768 0.176 RESID 23 (R): HA 4.106 4.106 4.124 -0.018 RESID 23 (R): CA 58.092 58.092 57.982 0.110 RESID 23 (R): CB 30.147 30.147 30.544 -0.397 RESID 23 (R): H 7.922 7.922 7.422 0.500 RESID 24 (F): N 116.543 116.543 115.863 0.680 RESID 24 (F): H 8.276 8.276 7.650 0.626 RESID 25 (H): HA 4.495 4.495 4.635 -0.140 RESID 25 (H): CA 60.020 60.020 57.669 2.351 RESID 25 (H): CB 30.052 30.052 31.469 -1.417 RESID 26 (E): N 118.298 118.298 118.892 -0.594 RESID 26 (E): HA 3.990 3.990 4.091 -0.101 RESID 26 (E): CA 59.378 59.378 59.804 -0.426 RESID 26 (E): CB 29.312 29.312 28.823 0.489 RESID 26 (E): H 8.148 8.148 9.061 -0.913 RESID 27 (I): N 121.761 121.761 120.185 1.576 RESID 27 (I): HA 3.964 3.964 3.812 0.152 RESID 27 (I): CA 63.463 63.463 64.993 -1.530 RESID 27 (I): CB 37.250 37.250 37.616 -0.366 RESID 27 (I): H 8.165 8.165 7.821 0.344 RESID 28 (E): N 122.042 122.042 120.756 1.286 RESID 28 (E): HA 3.837 3.837 3.924 -0.087 RESID 28 (E): CA 60.628 60.628 59.868 0.760 RESID 28 (E): CB 30.006 30.006 29.693 0.313 RESID 28 (E): H 8.541 8.541 8.106 0.435 RESID 29 (K): N 117.967 117.967 118.513 -0.546 RESID 29 (K): HA 3.942 3.942 3.816 0.126 RESID 29 (K): CA 59.741 59.741 59.084 0.658 RESID 29 (K): CB 32.452 32.452 31.892 0.559 RESID 29 (K): H 7.517 7.517 8.474 -0.957 RESID 30 (F): N 122.144 122.144 119.897 2.247 RESID 30 (F): HA 4.429 4.429 4.285 0.144 RESID 30 (F): CA 60.787 60.787 60.521 0.266 RESID 30 (F): CB 39.211 39.211 38.977 0.234 RESID 30 (F): H 8.066 8.066 7.818 0.248 RESID 31 (L): N 119.404 119.404 117.727 1.677 RESID 31 (L): HA 3.734 3.734 4.009 -0.275 RESID 31 (L): CA 57.764 57.764 58.371 -0.607 RESID 31 (L): CB 41.436 41.436 40.779 0.657 RESID 31 (L): H 8.739 8.739 8.407 0.332 RESID 32 (L): N 121.073 121.073 119.221 1.852 RESID 32 (L): HA 3.960 3.960 4.045 -0.085 RESID 32 (L): CA 58.332 58.332 57.956 0.376 RESID 32 (L): CB 41.962 41.962 41.214 0.748 RESID 32 (L): H 7.736 7.736 7.403 0.333 RESID 33 (H): N 118.629 118.629 117.862 0.767 RESID 33 (H): HA 4.346 4.346 4.333 0.013 RESID 33 (H): CA 59.645 59.645 57.766 1.879 RESID 33 (H): CB 30.301 30.301 29.426 0.875 RESID 33 (H): H 7.681 7.681 7.449 0.232 RESID 34 (I): N 118.602 118.602 121.097 -2.495 RESID 34 (I): HA 3.805 3.805 3.775 0.030 RESID 34 (I): CA 63.507 63.507 64.752 -1.245 RESID 34 (I): CB 37.445 37.445 37.993 -0.548 RESID 34 (I): H 8.502 8.502 8.674 -0.172 RESID 35 (T): N 117.776 117.776 116.036 1.740 RESID 35 (T): HA 4.116 4.116 3.997 0.119 RESID 35 (T): CA 68.694 68.694 66.983 1.711 RESID 35 (T): CB 68.694 68.694 68.349 0.345 RESID 35 (T): H 7.726 7.726 7.784 -0.058 RESID 36 (H): N 118.130 118.130 120.463 -2.333 RESID 36 (H): HA 4.401 4.401 4.248 0.153 RESID 36 (H): CA 58.786 58.786 58.851 -0.065 RESID 36 (H): CB 29.070 29.070 29.862 -0.792 RESID 36 (H): H 7.177 7.177 7.898 -0.721 RESID 37 (E): N 119.301 119.301 119.120 0.181 RESID 37 (E): HA 4.050 4.050 4.128 -0.078 RESID 37 (E): CA 59.557 59.557 59.101 0.456 RESID 37 (E): CB 30.056 30.056 29.629 0.427 RESID 37 (E): H 7.335 7.335 8.120 -0.785 RESID 38 (V): N 122.744 122.744 120.066 2.678 RESID 38 (V): HA 3.422 3.422 3.611 -0.189 RESID 38 (V): CA 67.049 67.049 66.886 0.163 RESID 38 (V): CB 31.373 31.373 31.659 -0.286 RESID 38 (V): H 8.385 8.385 7.759 0.626 RESID 39 (D): N 120.471 120.471 119.910 0.561 RESID 39 (D): HA 4.147 4.147 4.361 -0.214 RESID 39 (D): CA 57.726 57.726 57.426 0.300 RESID 39 (D): CB 40.387 40.387 40.631 -0.244 RESID 39 (D): H 8.054 8.054 7.730 0.324 RESID 40 (D): N 118.541 118.541 120.303 -1.762 RESID 40 (D): HA 4.420 4.420 4.385 0.035 RESID 40 (D): CA 57.487 57.487 57.169 0.318 RESID 40 (D): CB 41.174 41.174 40.892 0.282 RESID 40 (D): H 7.587 7.587 7.721 -0.134 RESID 41 (L): N 123.241 123.241 117.270 5.971 RESID 41 (L): HA 4.168 4.168 4.209 -0.041 RESID 41 (L): CA 57.707 57.707 58.256 -0.549 RESID 41 (L): CB 41.909 41.909 41.286 0.623 RESID 41 (L): H 8.032 8.032 8.241 -0.209 RESID 42 (E): N 117.508 117.508 119.961 -2.453 RESID 42 (E): HA 3.920 3.920 4.035 -0.115 RESID 42 (E): CA 59.082 59.082 59.361 -0.279 RESID 42 (E): CB 29.863 29.863 29.727 0.136 RESID 42 (E): H 8.010 8.010 8.333 -0.323 RESID 43 (K): N 117.032 117.032 115.323 1.709 RESID 43 (K): HA 4.243 4.243 4.366 -0.123 RESID 43 (K): CA 58.251 58.251 57.712 0.539 RESID 43 (K): CB 33.507 33.507 32.377 1.129 RESID 43 (K): H 7.596 7.596 7.704 -0.108 RESID 44 (T): N 110.288 110.288 112.575 -2.287 RESID 44 (T): HA 4.271 4.271 4.405 -0.134 RESID 44 (T): CA 62.820 62.820 63.633 -0.813 RESID 44 (T): CB 70.733 70.733 70.038 0.695 RESID 44 (T): H 8.227 8.227 7.262 0.965 RESID 45 (G): N 112.257 112.257 107.910 4.347 RESID 45 (G): CA 46.661 46.661 45.937 0.724 RESID 45 (G): H 8.727 8.727 8.220 0.507 RESID 46 (N): N 118.416 118.416 117.183 1.233 RESID 46 (N): HA 4.469 4.469 4.286 0.183 RESID 46 (N): CA 54.297 54.297 53.680 0.617 RESID 46 (N): CB 39.110 39.110 36.698 2.412 RESID 46 (N): H 7.716 7.716 8.133 -0.417 RESID 47 (K): N 126.481 126.481 118.803 7.678 RESID 47 (K): HA 3.988 3.988 4.031 -0.043 RESID 47 (K): CA 59.191 59.191 58.608 0.583 RESID 47 (K): CB 32.513 32.513 32.685 -0.172 RESID 47 (K): H 8.770 8.770 8.653 0.117 RESID 48 (D): N 121.710 121.710 113.081 8.629 RESID 48 (D): HA 4.467 4.467 4.715 -0.248 RESID 48 (D): CA 57.635 57.635 53.966 3.669 RESID 48 (D): CB 40.444 40.444 40.516 -0.071 RESID 48 (D): H 8.229 8.229 7.980 0.249 RESID 49 (E): N 121.695 121.695 121.262 0.433 RESID 49 (E): HA 4.357 4.357 4.131 0.226 RESID 49 (E): H 8.048 8.048 8.584 -0.536 RESID 50 (K): N 120.099 120.099 118.381 1.718 RESID 50 (K): HA 3.651 3.651 3.922 -0.271 RESID 50 (K): CA 60.837 60.837 60.549 0.288 RESID 50 (K): CB 32.967 32.967 31.981 0.986 RESID 50 (K): H 7.975 7.975 8.481 -0.506 RESID 51 (A): N 118.238 118.238 119.915 -1.677 RESID 51 (A): HA 3.989 3.989 4.032 -0.043 RESID 51 (A): CA 55.393 55.393 55.004 0.389 RESID 51 (A): CB 18.212 18.212 18.466 -0.254 RESID 51 (A): H 7.614 7.614 8.317 -0.703 RESID 52 (R): N 120.311 120.311 119.703 0.608 RESID 52 (R): HA 5.891 5.891 4.129 1.762 RESID 52 (R): CA 60.050 60.050 59.264 0.786 RESID 52 (R): CB 30.411 30.411 30.458 -0.047 RESID 52 (R): H 7.883 7.883 7.729 0.154 RESID 53 (L): N 119.541 119.541 119.717 -0.176 RESID 53 (L): HA 3.946 3.946 4.249 -0.303 RESID 53 (L): CA 58.489 58.489 58.036 0.452 RESID 53 (L): CB 42.442 42.442 41.475 0.967 RESID 53 (L): H 8.553 8.553 8.627 -0.074 RESID 54 (L): N 117.789 117.789 120.397 -2.608 RESID 54 (L): HA 4.065 4.065 3.869 0.196 RESID 54 (L): CA 58.642 58.642 58.072 0.570 RESID 54 (L): CB 41.319 41.319 41.504 -0.185 RESID 54 (L): H 8.341 8.341 8.369 -0.028 RESID 55 (R): N 121.176 121.176 117.302 3.874 RESID 55 (R): HA 4.068 4.068 4.091 -0.023 RESID 55 (R): CA 60.325 60.325 58.442 1.883 RESID 55 (R): CB 30.070 30.070 29.317 0.753 RESID 55 (R): H 7.864 7.864 7.976 -0.112 RESID 56 (E): N 119.256 119.256 121.156 -1.900 RESID 56 (E): HA 4.060 4.060 4.136 -0.076 RESID 56 (E): CA 59.894 59.894 59.616 0.278 RESID 56 (E): CB 29.901 29.901 29.841 0.060 RESID 56 (E): H 8.390 8.390 7.798 0.592 RESID 57 (L): N 120.312 120.312 117.416 2.896 RESID 57 (L): HA 4.128 4.128 4.317 -0.189 RESID 57 (L): CA 58.621 58.621 57.807 0.813 RESID 57 (L): CB 42.229 42.229 41.410 0.819 RESID 57 (L): H 8.802 8.802 8.150 0.652 RESID 58 (T): N 117.791 117.791 117.703 0.088 RESID 58 (T): HA 4.341 4.341 3.821 0.520 RESID 58 (T): CA 67.542 67.542 66.952 0.590 RESID 58 (T): CB 69.157 69.157 68.686 0.471 RESID 58 (T): H 8.182 8.182 7.896 0.286 RESID 59 (V): N 123.554 123.554 120.953 2.601 RESID 59 (V): HA 3.723 3.723 3.611 0.112 RESID 59 (V): CA 66.855 66.855 65.548 1.307 RESID 59 (V): H 7.978 7.978 8.334 -0.356 RESID 60 (S): N 116.859 116.859 114.978 1.881 RESID 60 (S): HA 4.155 4.155 1.685 2.470 RESID 60 (S): CA 63.412 63.412 60.931 2.481 RESID 60 (S): H 7.715 7.715 7.595 0.120 RESID 61 (E): N 124.072 124.072 120.972 3.100 RESID 61 (E): HA 3.626 3.626 3.751 -0.125 RESID 61 (E): CA 60.502 60.502 59.109 1.393 RESID 61 (E): CB 29.794 29.794 29.521 0.273 RESID 61 (E): H 8.517 8.517 8.136 0.381 RESID 62 (A): N 120.467 120.467 122.147 -1.680 RESID 62 (A): HA 4.149 4.149 4.270 -0.121 RESID 62 (A): CA 55.226 55.226 54.825 0.402 RESID 62 (A): CB 17.845 17.845 18.480 -0.635 RESID 62 (A): H 7.853 7.853 7.558 0.295 RESID 63 (F): N 119.936 119.936 117.374 2.562 RESID 63 (F): HA 4.265 4.265 4.201 0.064 RESID 63 (F): CA 61.536 61.536 58.874 2.662 RESID 63 (F): CB 39.192 39.192 37.448 1.744 RESID 63 (F): H 7.946 7.946 7.052 0.894 RESID 64 (I): N 122.630 122.630 120.275 2.355 RESID 64 (I): HA 3.620 3.620 3.523 0.097 RESID 64 (I): CA 66.358 66.358 64.365 1.992 RESID 64 (I): CB 38.381 38.381 36.810 1.571 RESID 64 (I): H 8.595 8.595 7.918 0.677 RESID 65 (E): N 120.257 120.257 119.163 1.094 RESID 65 (E): HA 4.589 4.589 3.960 0.629 RESID 65 (E): CA 59.356 59.356 59.557 -0.201 RESID 65 (E): CB 29.601 29.601 29.367 0.234 RESID 65 (E): H 9.078 9.078 8.027 1.051 RESID 66 (G): N 108.368 108.368 107.409 0.959 RESID 66 (G): CA 47.153 47.153 46.644 0.509 RESID 66 (G): H 8.379 8.379 8.397 -0.018 RESID 67 (S): N 119.358 119.358 117.457 1.901 RESID 67 (S): HA 3.988 3.988 3.993 -0.005 RESID 67 (S): CA 62.501 62.501 61.282 1.219 RESID 67 (S): CB 63.441 63.441 63.145 0.296 RESID 67 (S): H 7.694 7.694 8.290 -0.596 RESID 68 (R): N 121.212 121.212 120.799 0.413 RESID 68 (R): HA 3.908 3.908 4.130 -0.222 RESID 68 (R): CA 61.041 61.041 59.640 1.401 RESID 68 (R): CB 30.757 30.757 30.223 0.534 RESID 68 (R): H 8.684 8.684 8.148 0.536 RESID 69 (G): N 124.556 124.556 106.529 18.027 RESID 69 (G): CA 47.263 47.263 46.767 0.496 RESID 69 (G): H 8.068 8.068 8.098 -0.030 RESID 70 (Y): N 123.123 123.123 123.309 -0.186 RESID 70 (Y): HA 4.069 4.069 4.103 -0.034 RESID 70 (Y): CA 60.820 60.820 61.650 -0.830 RESID 70 (Y): CB 37.747 37.747 38.517 -0.770 RESID 70 (Y): H 7.337 7.337 7.595 -0.258 RESID 71 (F): N 117.809 117.809 118.279 -0.470 RESID 71 (F): HA 3.667 3.667 3.942 -0.275 RESID 71 (F): CA 60.489 60.489 60.286 0.203 RESID 71 (F): CB 38.749 38.749 38.103 0.646 RESID 71 (F): H 7.965 7.965 7.527 0.438 RESID 72 (Q): N 115.519 115.519 118.208 -2.689 RESID 72 (Q): HA 3.858 3.858 4.015 -0.157 RESID 72 (Q): CA 59.608 59.608 58.645 0.963 RESID 72 (Q): CB 28.996 28.996 28.278 0.718 RESID 72 (Q): H 8.522 8.522 8.197 0.325 RESID 73 (R): N 118.947 118.947 119.247 -0.300 RESID 73 (R): HA 3.872 3.872 4.081 -0.209 RESID 73 (R): CA 59.921 59.921 58.258 1.663 RESID 73 (R): CB 30.086 30.086 29.777 0.309 RESID 73 (R): H 7.677 7.677 7.579 0.098 RESID 74 (E): N 121.204 121.204 120.873 0.331 RESID 74 (E): HA 3.682 3.682 3.892 -0.210 RESID 74 (E): CA 58.934 58.934 59.145 -0.211 RESID 74 (E): CB 29.693 29.693 28.896 0.797 RESID 74 (E): H 7.897 7.897 8.229 -0.332 RESID 75 (L): N 115.348 115.348 119.447 -4.099 RESID 75 (L): HA 4.060 4.060 4.161 -0.101 RESID 75 (L): CA 56.894 56.894 57.597 -0.703 RESID 75 (L): CB 42.330 42.330 42.110 0.220 RESID 75 (L): H 7.746 7.746 7.758 -0.012 RESID 76 (K): N 117.429 117.429 115.650 1.779 RESID 76 (K): HA 4.200 4.200 4.332 -0.132 RESID 76 (K): CA 56.608 56.608 55.707 0.901 RESID 76 (K): CB 32.883 32.883 32.272 0.611 RESID 76 (K): H 7.233 7.233 7.880 -0.647 RESID 77 (R): N 120.555 120.555 120.158 0.397 RESID 77 (R): HA 4.126 4.126 4.066 0.060 RESID 77 (R): CA 57.699 57.699 58.658 -0.959 RESID 77 (R): CB 31.798 31.798 30.494 1.304 RESID 77 (R): H 7.701 7.701 7.955 -0.254 RESID 78 (T): N 111.768 111.768 107.182 4.586 RESID 78 (T): HA 4.414 4.414 4.077 0.337 RESID 78 (T): CA 62.557 62.557 64.019 -1.462 RESID 78 (T): CB 69.221 69.221 68.135 1.086 RESID 78 (T): H 8.638 8.638 8.233 0.405 RESID 79 (D): N 120.616 120.616 120.008 0.608 RESID 79 (D): HA 4.632 4.632 4.788 -0.156 RESID 79 (D): CA 52.962 52.962 54.518 -1.556 RESID 79 (D): CB 40.246 40.246 41.563 -1.317 RESID 79 (D): H 8.465 8.465 8.472 -0.007 RESID 80 (L): N 120.063 120.063 117.232 2.831 RESID 80 (L): HA 4.245 4.245 4.764 -0.519 RESID 80 (L): CA 55.212 55.212 53.890 1.322 RESID 80 (L): CB 43.795 43.795 45.590 -1.796 RESID 80 (L): H 7.157 7.157 7.427 -0.270 RESID 81 (D): N 125.396 125.396 122.071 3.325 RESID 81 (D): HA 4.569 4.569 4.948 -0.379 RESID 81 (D): CA 53.977 53.977 53.048 0.929 RESID 81 (D): CB 42.800 42.800 43.202 -0.402 RESID 81 (D): H 8.926 8.926 8.310 0.616 RESID 82 (L): N 122.508 122.508 121.595 0.913 RESID 82 (L): HA 3.838 3.838 4.164 -0.326 RESID 82 (L): CA 58.821 58.821 57.437 1.384 RESID 82 (L): CB 42.195 42.195 42.062 0.133 RESID 82 (L): H 8.281 8.281 8.293 -0.012 RESID 83 (L): N 119.413 119.413 121.110 -1.697 RESID 83 (L): HA 4.072 4.072 4.040 0.032 RESID 83 (L): CA 58.028 58.028 58.371 -0.343 RESID 83 (L): CB 41.351 41.351 40.260 1.091 RESID 83 (L): H 8.149 8.149 8.176 -0.027 RESID 84 (E): N 119.941 119.941 118.029 1.912 RESID 84 (E): HA 3.846 3.846 3.761 0.085 RESID 84 (E): CA 58.523 58.523 59.122 -0.599 RESID 84 (E): CB 30.212 30.212 28.937 1.275 RESID 84 (E): H 7.725 7.725 8.449 -0.724 RESID 85 (K): N 119.400 119.400 119.461 -0.061 RESID 85 (K): HA 3.801 3.801 3.872 -0.071 RESID 85 (K): CA 60.820 60.820 59.164 1.656 RESID 85 (K): CB 32.915 32.915 32.292 0.623 RESID 85 (K): H 8.117 8.117 8.100 0.017 RESID 86 (F): N 117.969 117.969 119.750 -1.781 RESID 86 (F): HA 4.289 4.289 4.102 0.187 RESID 86 (F): CA 60.869 60.869 61.044 -0.174 RESID 86 (F): CB 38.755 38.755 38.746 0.009 RESID 86 (F): H 7.975 7.975 8.314 -0.339 RESID 87 (N): N 118.904 118.904 117.878 1.026 RESID 87 (N): HA 4.361 4.361 4.133 0.228 RESID 87 (N): CA 56.268 56.268 56.568 -0.300 RESID 87 (N): CB 38.098 38.098 38.126 -0.028 RESID 87 (N): H 8.259 8.259 7.319 0.940 RESID 88 (F): N 121.068 121.068 118.347 2.721 RESID 88 (F): HA 4.266 4.266 3.414 0.852 RESID 88 (F): CA 59.787 59.787 58.432 1.355 RESID 88 (F): CB 38.030 38.030 37.463 0.567 RESID 88 (F): H 8.618 8.618 7.359 1.259 RESID 89 (E): N 120.500 120.500 120.136 0.364 RESID 89 (E): HA 3.853 3.853 3.959 -0.106 RESID 89 (E): CA 60.497 60.497 59.237 1.260 RESID 89 (E): CB 29.511 29.511 29.410 0.101 RESID 89 (E): H 8.709 8.709 8.655 0.054 RESID 90 (A): N 123.117 123.117 121.638 1.479 RESID 90 (A): HA 4.038 4.038 3.859 0.179 RESID 90 (A): CA 55.001 55.001 54.582 0.419 RESID 90 (A): CB 17.948 17.948 17.709 0.239 RESID 90 (A): H 8.158 8.158 7.758 0.400 RESID 91 (A): N 122.919 122.919 121.633 1.286 RESID 91 (A): HA 3.951 3.951 4.170 -0.219 RESID 91 (A): CA 55.279 55.279 54.350 0.929 RESID 91 (A): CB 17.666 17.666 18.224 -0.558 RESID 91 (A): H 7.841 7.841 8.040 -0.199 RESID 92 (L): N 119.956 119.956 119.590 0.366 RESID 92 (L): HA 4.047 4.047 4.099 -0.052 RESID 92 (L): CA 58.459 58.459 58.295 0.164 RESID 92 (L): CB 42.159 42.159 41.782 0.377 RESID 92 (L): H 8.091 8.091 8.285 -0.194 RESID 93 (A): N 120.763 120.763 120.923 -0.160 RESID 93 (A): HA 4.130 4.130 4.095 0.035 RESID 93 (A): CA 55.404 55.404 55.276 0.128 RESID 93 (A): CB 17.870 17.870 18.112 -0.242 RESID 93 (A): H 7.774 7.774 7.786 -0.012 RESID 94 (T): N 117.510 117.510 115.945 1.565 RESID 94 (T): HA 4.234 4.234 3.958 0.276 RESID 94 (T): CA 67.364 67.364 67.521 -0.157 RESID 94 (T): CB 68.779 68.779 68.833 -0.054 RESID 94 (T): H 8.188 8.188 7.745 0.443 RESID 95 (G): N 110.009 110.009 108.985 1.024 RESID 95 (G): CA 48.150 48.150 46.537 1.613 RESID 95 (G): H 8.547 8.547 8.751 -0.204 RESID 96 (D): N 121.634 121.634 122.750 -1.116 RESID 96 (D): HA 4.268 4.268 4.437 -0.169 RESID 96 (D): CA 57.936 57.936 56.925 1.011 RESID 96 (D): CB 40.640 40.640 40.827 -0.187 RESID 96 (D): H 8.548 8.548 7.941 0.607 RESID 97 (L): N 122.599 122.599 119.286 3.313 RESID 97 (L): HA 4.008 4.008 4.203 -0.195 RESID 97 (L): CA 58.442 58.442 58.201 0.241 RESID 97 (L): CB 41.929 41.929 41.795 0.134 RESID 97 (L): H 7.618 7.618 7.630 -0.011 RESID 98 (L): N 119.913 119.913 118.192 1.721 RESID 98 (L): HA 4.031 4.031 4.526 -0.495 RESID 98 (L): CA 57.808 57.808 57.549 0.259 RESID 98 (L): CB 42.361 42.361 41.288 1.073 RESID 98 (L): H 8.224 8.224 7.695 0.529 RESID 99 (L): N 118.616 118.616 120.766 -2.150 RESID 99 (L): HA 3.975 3.975 3.828 0.147 RESID 99 (L): CA 58.069 58.069 58.016 0.053 RESID 99 (L): CB 42.165 42.165 41.620 0.545 RESID 99 (L): H 8.359 8.359 8.585 -0.226 RESID 100 (K): N 118.988 118.988 119.119 -0.131 RESID 100 (K): HA 3.884 3.884 3.958 -0.074 RESID 100 (K): CA 60.267 60.267 59.962 0.305 RESID 100 (K): CB 32.171 32.171 32.104 0.067 RESID 100 (K): H 7.566 7.566 7.838 -0.272 RESID 101 (D): N 121.591 121.591 121.034 0.557 RESID 101 (D): HA 4.397 4.397 4.464 -0.067 RESID 101 (D): CA 57.696 57.696 57.072 0.624 RESID 101 (D): CB 40.405 40.405 40.644 -0.239 RESID 101 (D): H 7.743 7.743 7.823 -0.080 RESID 102 (L): N 123.215 123.215 120.319 2.896 RESID 102 (L): HA 3.850 3.850 3.944 -0.094 RESID 102 (L): CA 59.841 59.841 58.312 1.528 RESID 102 (L): CB 42.572 42.572 41.759 0.813 RESID 102 (L): H 8.760 8.760 8.378 0.382 RESID 103 (K): N 119.648 119.648 117.983 1.665 RESID 103 (K): HA 4.068 4.068 4.104 -0.036 RESID 103 (K): CA 58.792 58.792 58.730 0.062 RESID 103 (K): CB 31.132 31.132 31.354 -0.222 RESID 103 (K): H 8.883 8.883 7.825 1.058 RESID 104 (A): N 122.844 122.844 122.002 0.842 RESID 104 (A): HA 4.160 4.160 4.209 -0.049 RESID 104 (A): CA 55.300 55.300 54.701 0.599 RESID 104 (A): CB 18.020 18.020 18.291 -0.271 RESID 104 (A): H 7.721 7.721 7.703 0.018 RESID 105 (L): N 120.380 120.380 118.623 1.757 RESID 105 (L): HA 3.992 3.992 4.052 -0.060 RESID 105 (L): CA 58.186 58.186 58.045 0.141 RESID 105 (L): CB 42.804 42.804 41.201 1.603 RESID 105 (L): H 7.762 7.762 8.191 -0.429 RESID 106 (Q): N 118.781 118.781 119.362 -0.581 RESID 106 (Q): HA 3.585 3.585 3.911 -0.326 RESID 106 (Q): CA 59.977 59.977 59.434 0.543 RESID 106 (Q): CB 29.627 29.627 28.486 1.141 RESID 106 (Q): H 8.658 8.658 8.096 0.562 RESID 107 (K): N 118.977 118.977 119.264 -0.287 RESID 107 (K): HA 3.948 3.948 4.095 -0.147 RESID 107 (K): CA 59.495 59.495 58.367 1.128 RESID 107 (K): CB 32.423 32.423 31.820 0.603 RESID 107 (K): H 7.786 7.786 7.681 0.105 RESID 108 (R): N 117.470 117.470 120.122 -2.652 RESID 108 (R): HA 4.003 4.003 4.115 -0.112 RESID 108 (R): CA 59.582 59.582 59.442 0.140 RESID 108 (R): CB 31.628 31.628 30.364 1.264 RESID 108 (R): H 7.469 7.469 7.651 -0.182 RESID 109 (V): N 117.865 117.865 120.065 -2.200 RESID 109 (V): HA 3.482 3.482 3.729 -0.247 RESID 109 (V): CA 66.611 66.611 66.274 0.337 RESID 109 (V): CB 32.211 32.211 31.772 0.439 RESID 109 (V): H 8.084 8.084 8.420 -0.336 RESID 110 (Q): N 119.617 119.617 117.478 2.139 RESID 110 (Q): HA 3.876 3.876 4.080 -0.204 RESID 110 (Q): CA 59.234 59.234 58.705 0.529 RESID 110 (Q): CB 29.024 29.024 28.659 0.365 RESID 110 (Q): H 8.512 8.512 8.265 0.247 RESID 111 (D): N 117.490 117.490 119.822 -2.332 RESID 111 (D): HA 4.491 4.491 4.512 -0.021 RESID 111 (D): CA 55.281 55.281 56.047 -0.766 RESID 111 (D): CB 40.835 40.835 40.615 0.220 RESID 111 (D): H 8.194 8.194 8.301 -0.107 RESID 112 (S): N 116.625 116.625 114.747 1.878 RESID 112 (S): HA 4.288 4.288 4.281 0.007 RESID 112 (S): CA 59.770 59.770 60.791 -1.021 RESID 112 (S): CB 63.990 63.990 63.472 0.518 RESID 112 (S): H 7.479 7.479 7.712 -0.233 N HA C CA CB H RESID 20 (A): 2.504 0.204 ----- -0.002 0.945 0.515 RESID 21 (T): -0.691 0.334 ----- -0.134 1.143 -0.623 RESID 22 (Q): 1.103 -0.028 ----- -0.365 0.094 -0.236 RESID 23 (R): 0.176 -0.018 ----- 0.110 -0.397 0.500 RESID 24 (F): 0.680 ----- ----- ----- ----- 0.626 RESID 25 (H): ----- -0.140 ----- 2.351 -1.417 ----- RESID 26 (E): -0.594 -0.101 ----- -0.426 0.489 -0.913 RESID 27 (I): 1.576 0.152 ----- -1.530 -0.366 0.344 RESID 28 (E): 1.286 -0.087 ----- 0.760 0.313 0.435 RESID 29 (K): -0.546 0.126 ----- 0.658 0.559 -0.957 RESID 30 (F): 2.247 0.144 ----- 0.266 0.234 0.248 RESID 31 (L): 1.677 -0.275 ----- -0.607 0.657 0.332 RESID 32 (L): 1.852 -0.085 ----- 0.376 0.748 0.333 RESID 33 (H): 0.767 0.013 ----- 1.879 0.875 0.232 RESID 34 (I): -2.495 0.030 ----- -1.245 -0.548 -0.172 RESID 35 (T): 1.740 0.119 ----- 1.711 0.345 -0.058 RESID 36 (H): -2.333 0.153 ----- -0.065 -0.792 -0.721 RESID 37 (E): 0.181 -0.078 ----- 0.456 0.427 -0.785 RESID 38 (V): 2.678 -0.189 ----- 0.163 -0.286 0.626 RESID 39 (D): 0.561 -0.214 ----- 0.300 -0.244 0.324 RESID 40 (D): -1.762 0.035 ----- 0.318 0.282 -0.134 RESID 41 (L): 5.971 -0.041 ----- -0.549 0.623 -0.209 RESID 42 (E): -2.453 -0.115 ----- -0.279 0.136 -0.323 RESID 43 (K): 1.709 -0.123 ----- 0.539 1.129 -0.108 RESID 44 (T): -2.287 -0.134 ----- -0.813 0.695 0.965 RESID 45 (G): 4.347 ----- ----- 0.724 ----- 0.507 RESID 46 (N): 1.233 0.183 ----- 0.617 2.412 -0.417 RESID 47 (K): 7.678 -0.043 ----- 0.583 -0.172 0.117 RESID 48 (D): 8.629 -0.248 ----- 3.669 -0.071 0.249 RESID 49 (E): 0.433 0.226 ----- ----- ----- -0.536 RESID 50 (K): 1.718 -0.271 ----- 0.288 0.986 -0.506 RESID 51 (A): -1.677 -0.043 ----- 0.389 -0.254 -0.703 RESID 52 (R): 0.608 1.762 ----- 0.786 -0.047 0.154 RESID 53 (L): -0.176 -0.303 ----- 0.452 0.967 -0.074 RESID 54 (L): -2.608 0.196 ----- 0.570 -0.185 -0.028 RESID 55 (R): 3.874 -0.023 ----- 1.883 0.753 -0.112 RESID 56 (E): -1.900 -0.076 ----- 0.278 0.060 0.592 RESID 57 (L): 2.896 -0.189 ----- 0.813 0.819 0.652 RESID 58 (T): 0.088 0.520 ----- 0.590 0.471 0.286 RESID 59 (V): 2.601 0.112 ----- 1.307 ----- -0.356 RESID 60 (S): 1.881 2.470 ----- 2.481 ----- 0.120 RESID 61 (E): 3.100 -0.125 ----- 1.393 0.273 0.381 RESID 62 (A): -1.680 -0.121 ----- 0.402 -0.635 0.295 RESID 63 (F): 2.562 0.064 ----- 2.662 1.744 0.894 RESID 64 (I): 2.355 0.097 ----- 1.992 1.571 0.677 RESID 65 (E): 1.094 0.629 ----- -0.201 0.234 1.051 RESID 66 (G): 0.959 ----- ----- 0.509 ----- -0.018 RESID 67 (S): 1.901 -0.005 ----- 1.219 0.296 -0.596 RESID 68 (R): 0.413 -0.222 ----- 1.401 0.534 0.536 RESID 69 (G): 18.027 ----- ----- 0.496 ----- -0.030 RESID 70 (Y): -0.186 -0.034 ----- -0.830 -0.770 -0.258 RESID 71 (F): -0.470 -0.275 ----- 0.203 0.646 0.438 RESID 72 (Q): -2.689 -0.157 ----- 0.963 0.718 0.325 RESID 73 (R): -0.300 -0.209 ----- 1.663 0.309 0.098 RESID 74 (E): 0.331 -0.210 ----- -0.211 0.797 -0.332 RESID 75 (L): -4.099 -0.101 ----- -0.703 0.220 -0.012 RESID 76 (K): 1.779 -0.132 ----- 0.901 0.611 -0.647 RESID 77 (R): 0.397 0.060 ----- -0.959 1.304 -0.254 RESID 78 (T): 4.586 0.337 ----- -1.462 1.086 0.405 RESID 79 (D): 0.608 -0.156 ----- -1.556 -1.317 -0.007 RESID 80 (L): 2.831 -0.519 ----- 1.322 -1.796 -0.270 RESID 81 (D): 3.325 -0.379 ----- 0.929 -0.402 0.616 RESID 82 (L): 0.913 -0.326 ----- 1.384 0.133 -0.012 RESID 83 (L): -1.697 0.032 ----- -0.343 1.091 -0.027 RESID 84 (E): 1.912 0.085 ----- -0.599 1.275 -0.724 RESID 85 (K): -0.061 -0.071 ----- 1.656 0.623 0.017 RESID 86 (F): -1.781 0.187 ----- -0.174 0.009 -0.339 RESID 87 (N): 1.026 0.228 ----- -0.300 -0.028 0.940 RESID 88 (F): 2.721 0.852 ----- 1.355 0.567 1.259 RESID 89 (E): 0.364 -0.106 ----- 1.260 0.101 0.054 RESID 90 (A): 1.479 0.179 ----- 0.419 0.239 0.400 RESID 91 (A): 1.286 -0.219 ----- 0.929 -0.558 -0.199 RESID 92 (L): 0.366 -0.052 ----- 0.164 0.377 -0.194 RESID 93 (A): -0.160 0.035 ----- 0.128 -0.242 -0.012 RESID 94 (T): 1.565 0.276 ----- -0.157 -0.054 0.443 RESID 95 (G): 1.024 ----- ----- 1.613 ----- -0.204 RESID 96 (D): -1.116 -0.169 ----- 1.011 -0.187 0.607 RESID 97 (L): 3.313 -0.195 ----- 0.241 0.134 -0.011 RESID 98 (L): 1.721 -0.495 ----- 0.259 1.073 0.529 RESID 99 (L): -2.150 0.147 ----- 0.053 0.545 -0.226 RESID 100 (K): -0.131 -0.074 ----- 0.305 0.067 -0.272 RESID 101 (D): 0.557 -0.067 ----- 0.624 -0.239 -0.080 RESID 102 (L): 2.896 -0.094 ----- 1.528 0.813 0.382 RESID 103 (K): 1.665 -0.036 ----- 0.062 -0.222 1.058 RESID 104 (A): 0.842 -0.049 ----- 0.599 -0.271 0.018 RESID 105 (L): 1.757 -0.060 ----- 0.141 1.603 -0.429 RESID 106 (Q): -0.581 -0.326 ----- 0.543 1.141 0.562 RESID 107 (K): -0.287 -0.147 ----- 1.128 0.603 0.105 RESID 108 (R): -2.652 -0.112 ----- 0.140 1.264 -0.182 RESID 109 (V): -2.200 -0.247 ----- 0.337 0.439 -0.336 RESID 110 (Q): 2.139 -0.204 ----- 0.529 0.365 0.247 RESID 111 (D): -2.332 -0.021 ----- -0.766 0.220 -0.107 RESID 112 (S): 1.878 0.007 ----- -1.021 0.518 -0.233 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 92 Average Difference: -1.003 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 97 Average Difference: -0.020 +/- 0.375 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: 1.074 ppm Count: 92 Average Difference: -0.434 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 86 Average Difference: -0.335 +/- 0.691 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 92 Average Difference: -0.071 +/- 0.467 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 19 (T): HA 4.222 4.222 4.123 0.099 RESID 19 (T): CA 63.013 63.013 65.572 -2.559 RESID 19 (T): CB 69.504 69.504 68.782 0.722 RESID 20 (A): N 125.065 125.065 123.171 1.894 RESID 20 (A): HA 4.150 4.150 3.948 0.202 RESID 20 (A): CA 54.956 54.956 55.024 -0.068 RESID 20 (A): CB 18.997 18.997 18.055 0.942 RESID 20 (A): H 8.404 8.404 8.429 -0.025 RESID 21 (T): N 109.840 109.840 112.230 -2.390 RESID 21 (T): HA 4.235 4.235 4.076 0.159 RESID 21 (T): CA 64.668 64.668 64.699 -0.031 RESID 21 (T): CB 68.923 68.923 67.912 1.011 RESID 21 (T): H 7.910 7.910 8.173 -0.263 RESID 22 (Q): N 122.037 122.037 120.983 1.054 RESID 22 (Q): HA 4.051 4.051 4.111 -0.060 RESID 22 (Q): CA 58.164 58.164 59.102 -0.938 RESID 22 (Q): CB 28.557 28.557 28.647 -0.090 RESID 22 (Q): H 7.953 7.953 7.771 0.182 RESID 23 (R): N 118.944 118.944 119.395 -0.451 RESID 23 (R): HA 4.106 4.106 4.065 0.041 RESID 23 (R): CA 58.092 58.092 58.444 -0.352 RESID 23 (R): CB 30.147 30.147 30.323 -0.176 RESID 23 (R): H 7.922 7.922 7.467 0.455 RESID 24 (F): N 116.543 116.543 115.235 1.308 RESID 24 (F): H 8.276 8.276 7.662 0.614 RESID 25 (H): HA 4.495 4.495 4.508 -0.013 RESID 25 (H): CA 60.020 60.020 60.221 -0.201 RESID 25 (H): CB 30.052 30.052 30.884 -0.832 RESID 26 (E): N 118.298 118.298 119.380 -1.082 RESID 26 (E): HA 3.990 3.990 4.156 -0.166 RESID 26 (E): CA 59.378 59.378 59.931 -0.553 RESID 26 (E): CB 29.312 29.312 29.250 0.062 RESID 26 (E): H 8.148 8.148 8.702 -0.554 RESID 27 (I): N 121.761 121.761 116.731 5.030 RESID 27 (I): HA 3.964 3.964 3.770 0.194 RESID 27 (I): CA 63.463 63.463 63.334 0.129 RESID 27 (I): CB 37.250 37.250 36.597 0.653 RESID 27 (I): H 8.165 8.165 8.070 0.095 RESID 28 (E): N 122.042 122.042 121.863 0.179 RESID 28 (E): HA 3.837 3.837 3.922 -0.085 RESID 28 (E): CA 60.628 60.628 60.223 0.405 RESID 28 (E): CB 30.006 30.006 29.232 0.774 RESID 28 (E): H 8.541 8.541 7.796 0.745 RESID 29 (K): N 117.967 117.967 118.627 -0.660 RESID 29 (K): HA 3.942 3.942 4.092 -0.150 RESID 29 (K): CA 59.741 59.741 59.359 0.382 RESID 29 (K): CB 32.452 32.452 32.379 0.073 RESID 29 (K): H 7.517 7.517 7.789 -0.272 RESID 30 (F): N 122.144 122.144 120.376 1.768 RESID 30 (F): HA 4.429 4.429 4.382 0.047 RESID 30 (F): CA 60.787 60.787 60.664 0.123 RESID 30 (F): CB 39.211 39.211 38.580 0.631 RESID 30 (F): H 8.066 8.066 8.079 -0.013 RESID 31 (L): N 119.404 119.404 120.532 -1.128 RESID 31 (L): HA 3.734 3.734 3.958 -0.224 RESID 31 (L): CA 57.764 57.764 58.423 -0.659 RESID 31 (L): CB 41.436 41.436 41.956 -0.520 RESID 31 (L): H 8.739 8.739 8.704 0.035 RESID 32 (L): N 121.073 121.073 117.773 3.300 RESID 32 (L): HA 3.960 3.960 4.117 -0.157 RESID 32 (L): CA 58.332 58.332 58.140 0.192 RESID 32 (L): CB 41.962 41.962 41.094 0.868 RESID 32 (L): H 7.736 7.736 7.685 0.051 RESID 33 (H): N 118.629 118.629 118.609 0.020 RESID 33 (H): HA 4.346 4.346 4.361 -0.015 RESID 33 (H): CA 59.645 59.645 58.456 1.189 RESID 33 (H): CB 30.301 30.301 29.960 0.341 RESID 33 (H): H 7.681 7.681 8.143 -0.462 RESID 34 (I): N 118.602 118.602 120.614 -2.012 RESID 34 (I): HA 3.805 3.805 3.864 -0.059 RESID 34 (I): CA 63.507 63.507 64.515 -1.008 RESID 34 (I): CB 37.445 37.445 38.175 -0.730 RESID 34 (I): H 8.502 8.502 8.686 -0.184 RESID 35 (T): N 117.776 117.776 116.113 1.663 RESID 35 (T): HA 4.116 4.116 3.970 0.146 RESID 35 (T): CA 68.694 68.694 67.089 1.605 RESID 35 (T): CB 68.694 68.694 68.409 0.285 RESID 35 (T): H 7.726 7.726 7.864 -0.139 RESID 36 (H): N 118.130 118.130 120.956 -2.826 RESID 36 (H): HA 4.401 4.401 4.606 -0.205 RESID 36 (H): CA 58.786 58.786 58.557 0.229 RESID 36 (H): CB 29.070 29.070 29.411 -0.341 RESID 36 (H): H 7.177 7.177 7.997 -0.820 RESID 37 (E): N 119.301 119.301 118.784 0.517 RESID 37 (E): HA 4.050 4.050 4.039 0.011 RESID 37 (E): CA 59.557 59.557 59.400 0.157 RESID 37 (E): CB 30.056 30.056 29.492 0.563 RESID 37 (E): H 7.335 7.335 7.935 -0.600 RESID 38 (V): N 122.744 122.744 119.923 2.821 RESID 38 (V): HA 3.422 3.422 3.630 -0.208 RESID 38 (V): CA 67.049 67.049 66.373 0.676 RESID 38 (V): CB 31.373 31.373 31.468 -0.095 RESID 38 (V): H 8.385 8.385 7.725 0.660 RESID 39 (D): N 120.471 120.471 120.832 -0.361 RESID 39 (D): HA 4.147 4.147 4.426 -0.279 RESID 39 (D): CA 57.726 57.726 57.477 0.249 RESID 39 (D): CB 40.387 40.387 40.184 0.204 RESID 39 (D): H 8.054 8.054 7.878 0.176 RESID 40 (D): N 118.541 118.541 120.211 -1.670 RESID 40 (D): HA 4.420 4.420 4.359 0.061 RESID 40 (D): CA 57.487 57.487 57.568 -0.081 RESID 40 (D): CB 41.174 41.174 40.974 0.200 RESID 40 (D): H 7.587 7.587 8.016 -0.429 RESID 41 (L): N 123.241 123.241 117.271 5.970 RESID 41 (L): HA 4.168 4.168 4.181 -0.013 RESID 41 (L): CA 57.707 57.707 58.156 -0.449 RESID 41 (L): CB 41.909 41.909 41.228 0.681 RESID 41 (L): H 8.032 8.032 8.149 -0.117 RESID 42 (E): N 117.508 117.508 120.051 -2.543 RESID 42 (E): HA 3.920 3.920 4.079 -0.159 RESID 42 (E): CA 59.082 59.082 58.948 0.134 RESID 42 (E): CB 29.863 29.863 29.756 0.107 RESID 42 (E): H 8.010 8.010 8.164 -0.154 RESID 43 (K): N 117.032 117.032 115.471 1.561 RESID 43 (K): HA 4.243 4.243 4.435 -0.192 RESID 43 (K): CA 58.251 58.251 57.240 1.011 RESID 43 (K): CB 33.507 33.507 33.017 0.490 RESID 43 (K): H 7.596 7.596 7.733 -0.137 RESID 44 (T): N 110.288 110.288 112.563 -2.275 RESID 44 (T): HA 4.271 4.271 4.462 -0.191 RESID 44 (T): CA 62.820 62.820 63.908 -1.088 RESID 44 (T): CB 70.733 70.733 70.308 0.425 RESID 44 (T): H 8.227 8.227 8.043 0.184 RESID 45 (G): N 112.257 112.257 107.710 4.547 RESID 45 (G): CA 46.661 46.661 45.882 0.779 RESID 45 (G): H 8.727 8.727 7.945 0.782 RESID 46 (N): N 118.416 118.416 116.781 1.635 RESID 46 (N): HA 4.469 4.469 4.418 0.051 RESID 46 (N): CA 54.297 54.297 53.346 0.951 RESID 46 (N): CB 39.110 39.110 37.503 1.607 RESID 46 (N): H 7.716 7.716 8.551 -0.835 RESID 47 (K): N 126.481 126.481 118.842 7.639 RESID 47 (K): HA 3.988 3.988 4.150 -0.162 RESID 47 (K): CA 59.191 59.191 58.006 1.185 RESID 47 (K): CB 32.513 32.513 32.477 0.036 RESID 47 (K): H 8.770 8.770 8.147 0.623 RESID 48 (D): N 121.710 121.710 114.687 7.023 RESID 48 (D): HA 4.467 4.467 4.755 -0.288 RESID 48 (D): CA 57.635 57.635 54.385 3.250 RESID 48 (D): CB 40.444 40.444 41.815 -1.371 RESID 48 (D): H 8.229 8.229 8.143 0.086 RESID 49 (E): N 121.695 121.695 121.663 0.032 RESID 49 (E): HA 4.357 4.357 4.085 0.272 RESID 49 (E): H 8.048 8.048 8.706 -0.658 RESID 50 (K): N 120.099 120.099 120.351 -0.252 RESID 50 (K): HA 3.651 3.651 3.888 -0.237 RESID 50 (K): CA 60.837 60.837 60.439 0.398 RESID 50 (K): CB 32.967 32.967 32.124 0.843 RESID 50 (K): H 7.975 7.975 8.105 -0.130 RESID 51 (A): N 118.238 118.238 119.335 -1.097 RESID 51 (A): HA 3.989 3.989 4.026 -0.037 RESID 51 (A): CA 55.393 55.393 55.040 0.353 RESID 51 (A): CB 18.212 18.212 18.228 -0.016 RESID 51 (A): H 7.614 7.614 8.383 -0.769 RESID 52 (R): N 120.311 120.311 119.289 1.022 RESID 52 (R): HA 5.891 5.891 4.075 1.816 RESID 52 (R): CA 60.050 60.050 59.253 0.797 RESID 52 (R): CB 30.411 30.411 30.531 -0.120 RESID 52 (R): H 7.883 7.883 7.802 0.081 RESID 53 (L): N 119.541 119.541 119.160 0.381 RESID 53 (L): HA 3.946 3.946 4.101 -0.155 RESID 53 (L): CA 58.489 58.489 58.133 0.356 RESID 53 (L): CB 42.442 42.442 41.198 1.244 RESID 53 (L): H 8.553 8.553 8.481 0.072 RESID 54 (L): N 117.789 117.789 120.202 -2.413 RESID 54 (L): HA 4.065 4.065 3.843 0.222 RESID 54 (L): CA 58.642 58.642 58.064 0.578 RESID 54 (L): CB 41.319 41.319 41.407 -0.088 RESID 54 (L): H 8.341 8.341 7.975 0.366 RESID 55 (R): N 121.176 121.176 118.127 3.049 RESID 55 (R): HA 4.068 4.068 4.043 0.025 RESID 55 (R): CA 60.325 60.325 59.163 1.162 RESID 55 (R): CB 30.070 30.070 29.801 0.269 RESID 55 (R): H 7.864 7.864 7.910 -0.046 RESID 56 (E): N 119.256 119.256 121.163 -1.907 RESID 56 (E): HA 4.060 4.060 4.092 -0.032 RESID 56 (E): CA 59.894 59.894 59.880 0.014 RESID 56 (E): CB 29.901 29.901 29.567 0.334 RESID 56 (E): H 8.390 8.390 7.763 0.627 RESID 57 (L): N 120.312 120.312 117.867 2.445 RESID 57 (L): HA 4.128 4.128 4.226 -0.098 RESID 57 (L): CA 58.621 58.621 58.311 0.310 RESID 57 (L): CB 42.229 42.229 41.431 0.798 RESID 57 (L): H 8.802 8.802 7.968 0.834 RESID 58 (T): N 117.791 117.791 117.784 0.007 RESID 58 (T): HA 4.341 4.341 4.108 0.233 RESID 58 (T): CA 67.542 67.542 66.424 1.118 RESID 58 (T): CB 69.157 69.157 68.789 0.368 RESID 58 (T): H 8.182 8.182 7.855 0.327 RESID 59 (V): N 123.554 123.554 120.868 2.686 RESID 59 (V): HA 3.723 3.723 3.632 0.091 RESID 59 (V): CA 66.855 66.855 65.347 1.508 RESID 59 (V): H 7.978 7.978 8.315 -0.337 RESID 60 (S): N 116.859 116.859 115.456 1.403 RESID 60 (S): HA 4.155 4.155 2.178 1.977 RESID 60 (S): CA 63.412 63.412 61.105 2.307 RESID 60 (S): H 7.715 7.715 7.677 0.038 RESID 61 (E): N 124.072 124.072 120.914 3.158 RESID 61 (E): HA 3.626 3.626 3.866 -0.240 RESID 61 (E): CA 60.502 60.502 59.039 1.463 RESID 61 (E): CB 29.794 29.794 29.522 0.272 RESID 61 (E): H 8.517 8.517 8.139 0.378 RESID 62 (A): N 120.467 120.467 122.249 -1.782 RESID 62 (A): HA 4.149 4.149 4.252 -0.103 RESID 62 (A): CA 55.226 55.226 55.031 0.195 RESID 62 (A): CB 17.845 17.845 18.219 -0.374 RESID 62 (A): H 7.853 7.853 7.595 0.258 RESID 63 (F): N 119.936 119.936 116.595 3.341 RESID 63 (F): HA 4.265 4.265 4.329 -0.064 RESID 63 (F): CA 61.536 61.536 58.651 2.885 RESID 63 (F): CB 39.192 39.192 37.733 1.459 RESID 63 (F): H 7.946 7.946 7.029 0.917 RESID 64 (I): N 122.630 122.630 121.106 1.524 RESID 64 (I): HA 3.620 3.620 3.741 -0.121 RESID 64 (I): CA 66.358 66.358 64.026 2.332 RESID 64 (I): CB 38.381 38.381 37.242 1.139 RESID 64 (I): H 8.595 8.595 8.351 0.244 RESID 65 (E): N 120.257 120.257 119.420 0.837 RESID 65 (E): HA 4.589 4.589 4.004 0.585 RESID 65 (E): CA 59.356 59.356 59.278 0.078 RESID 65 (E): CB 29.601 29.601 28.887 0.714 RESID 65 (E): H 9.078 9.078 8.542 0.536 RESID 66 (G): N 108.368 108.368 108.473 -0.105 RESID 66 (G): CA 47.153 47.153 46.741 0.412 RESID 66 (G): H 8.379 8.379 8.375 0.004 RESID 67 (S): N 119.358 119.358 118.031 1.327 RESID 67 (S): HA 3.988 3.988 4.081 -0.093 RESID 67 (S): CA 62.501 62.501 61.716 0.785 RESID 67 (S): CB 63.441 63.441 62.941 0.501 RESID 67 (S): H 7.694 7.694 8.219 -0.525 RESID 68 (R): N 121.212 121.212 121.174 0.038 RESID 68 (R): HA 3.908 3.908 4.144 -0.236 RESID 68 (R): CA 61.041 61.041 59.641 1.400 RESID 68 (R): CB 30.757 30.757 30.219 0.538 RESID 68 (R): H 8.684 8.684 7.834 0.850 RESID 69 (G): N 124.556 124.556 106.373 18.183 RESID 69 (G): CA 47.263 47.263 46.803 0.459 RESID 69 (G): H 8.068 8.068 8.248 -0.180 RESID 70 (Y): N 123.123 123.123 122.735 0.388 RESID 70 (Y): HA 4.069 4.069 4.169 -0.100 RESID 70 (Y): CA 60.820 60.820 61.342 -0.522 RESID 70 (Y): CB 37.747 37.747 38.490 -0.743 RESID 70 (Y): H 7.337 7.337 7.737 -0.400 RESID 71 (F): N 117.809 117.809 119.207 -1.398 RESID 71 (F): HA 3.667 3.667 4.114 -0.447 RESID 71 (F): CA 60.489 60.489 59.841 0.648 RESID 71 (F): CB 38.749 38.749 37.956 0.793 RESID 71 (F): H 7.965 7.965 7.356 0.609 RESID 72 (Q): N 115.519 115.519 118.337 -2.818 RESID 72 (Q): HA 3.858 3.858 4.039 -0.181 RESID 72 (Q): CA 59.608 59.608 58.964 0.644 RESID 72 (Q): CB 28.996 28.996 28.761 0.235 RESID 72 (Q): H 8.522 8.522 7.935 0.587 RESID 73 (R): N 118.947 118.947 117.694 1.253 RESID 73 (R): HA 3.872 3.872 4.124 -0.252 RESID 73 (R): CA 59.921 59.921 57.680 2.241 RESID 73 (R): CB 30.086 30.086 29.878 0.208 RESID 73 (R): H 7.677 7.677 7.668 0.009 RESID 74 (E): N 121.204 121.204 121.913 -0.709 RESID 74 (E): HA 3.682 3.682 3.960 -0.278 RESID 74 (E): CA 58.934 58.934 59.177 -0.243 RESID 74 (E): CB 29.693 29.693 28.988 0.705 RESID 74 (E): H 7.897 7.897 8.219 -0.322 RESID 75 (L): N 115.348 115.348 118.907 -3.559 RESID 75 (L): HA 4.060 4.060 4.182 -0.122 RESID 75 (L): CA 56.894 56.894 57.959 -1.065 RESID 75 (L): CB 42.330 42.330 42.200 0.130 RESID 75 (L): H 7.746 7.746 7.796 -0.050 RESID 76 (K): N 117.429 117.429 115.787 1.642 RESID 76 (K): HA 4.200 4.200 4.287 -0.087 RESID 76 (K): CA 56.608 56.608 56.714 -0.106 RESID 76 (K): CB 32.883 32.883 32.139 0.744 RESID 76 (K): H 7.233 7.233 7.888 -0.655 RESID 77 (R): N 120.555 120.555 119.577 0.978 RESID 77 (R): HA 4.126 4.126 4.059 0.067 RESID 77 (R): CA 57.699 57.699 58.614 -0.915 RESID 77 (R): CB 31.798 31.798 30.325 1.473 RESID 77 (R): H 7.701 7.701 7.952 -0.251 RESID 78 (T): N 111.768 111.768 108.177 3.591 RESID 78 (T): HA 4.414 4.414 4.068 0.346 RESID 78 (T): CA 62.557 62.557 64.373 -1.816 RESID 78 (T): CB 69.221 69.221 67.786 1.435 RESID 78 (T): H 8.638 8.638 8.090 0.548 RESID 79 (D): N 120.616 120.616 120.469 0.147 RESID 79 (D): HA 4.632 4.632 4.807 -0.175 RESID 79 (D): CA 52.962 52.962 54.092 -1.130 RESID 79 (D): CB 40.246 40.246 41.230 -0.985 RESID 79 (D): H 8.465 8.465 8.550 -0.085 RESID 80 (L): N 120.063 120.063 115.737 4.326 RESID 80 (L): HA 4.245 4.245 4.767 -0.522 RESID 80 (L): CA 55.212 55.212 54.807 0.405 RESID 80 (L): CB 43.795 43.795 45.643 -1.848 RESID 80 (L): H 7.157 7.157 7.427 -0.270 RESID 81 (D): N 125.396 125.396 122.281 3.115 RESID 81 (D): HA 4.569 4.569 4.884 -0.315 RESID 81 (D): CA 53.977 53.977 52.679 1.298 RESID 81 (D): CB 42.800 42.800 43.589 -0.789 RESID 81 (D): H 8.926 8.926 8.202 0.724 RESID 82 (L): N 122.508 122.508 121.344 1.164 RESID 82 (L): HA 3.838 3.838 4.080 -0.242 RESID 82 (L): CA 58.821 58.821 57.739 1.082 RESID 82 (L): CB 42.195 42.195 41.888 0.307 RESID 82 (L): H 8.281 8.281 8.235 0.046 RESID 83 (L): N 119.413 119.413 120.915 -1.502 RESID 83 (L): HA 4.072 4.072 4.136 -0.064 RESID 83 (L): CA 58.028 58.028 58.138 -0.110 RESID 83 (L): CB 41.351 41.351 40.417 0.934 RESID 83 (L): H 8.149 8.149 8.054 0.095 RESID 84 (E): N 119.941 119.941 117.974 1.967 RESID 84 (E): HA 3.846 3.846 3.720 0.126 RESID 84 (E): CA 58.523 58.523 59.608 -1.085 RESID 84 (E): CB 30.212 30.212 29.203 1.010 RESID 84 (E): H 7.725 7.725 8.475 -0.750 RESID 85 (K): N 119.400 119.400 119.521 -0.121 RESID 85 (K): HA 3.801 3.801 3.865 -0.064 RESID 85 (K): CA 60.820 60.820 59.290 1.530 RESID 85 (K): CB 32.915 32.915 32.349 0.566 RESID 85 (K): H 8.117 8.117 8.136 -0.019 RESID 86 (F): N 117.969 117.969 119.837 -1.868 RESID 86 (F): HA 4.289 4.289 4.098 0.191 RESID 86 (F): CA 60.869 60.869 60.677 0.192 RESID 86 (F): CB 38.755 38.755 38.893 -0.138 RESID 86 (F): H 7.975 7.975 8.146 -0.171 RESID 87 (N): N 118.904 118.904 118.202 0.702 RESID 87 (N): HA 4.361 4.361 4.193 0.168 RESID 87 (N): CA 56.268 56.268 56.560 -0.292 RESID 87 (N): CB 38.098 38.098 38.622 -0.524 RESID 87 (N): H 8.259 8.259 7.223 1.036 RESID 88 (F): N 121.068 121.068 118.585 2.483 RESID 88 (F): HA 4.266 4.266 3.291 0.975 RESID 88 (F): CA 59.787 59.787 58.879 0.908 RESID 88 (F): CB 38.030 38.030 37.264 0.766 RESID 88 (F): H 8.618 8.618 7.289 1.329 RESID 89 (E): N 120.500 120.500 119.752 0.748 RESID 89 (E): HA 3.853 3.853 3.956 -0.103 RESID 89 (E): CA 60.497 60.497 59.042 1.455 RESID 89 (E): CB 29.511 29.511 29.187 0.324 RESID 89 (E): H 8.709 8.709 8.696 0.013 RESID 90 (A): N 123.117 123.117 122.016 1.101 RESID 90 (A): HA 4.038 4.038 3.913 0.125 RESID 90 (A): CA 55.001 55.001 54.637 0.364 RESID 90 (A): CB 17.948 17.948 17.779 0.169 RESID 90 (A): H 8.158 8.158 7.747 0.411 RESID 91 (A): N 122.919 122.919 121.119 1.800 RESID 91 (A): HA 3.951 3.951 4.144 -0.193 RESID 91 (A): CA 55.279 55.279 54.516 0.763 RESID 91 (A): CB 17.666 17.666 18.298 -0.632 RESID 91 (A): H 7.841 7.841 8.035 -0.194 RESID 92 (L): N 119.956 119.956 119.743 0.213 RESID 92 (L): HA 4.047 4.047 4.128 -0.081 RESID 92 (L): CA 58.459 58.459 58.208 0.251 RESID 92 (L): CB 42.159 42.159 41.813 0.346 RESID 92 (L): H 8.091 8.091 8.362 -0.271 RESID 93 (A): N 120.763 120.763 120.881 -0.118 RESID 93 (A): HA 4.130 4.130 4.132 -0.002 RESID 93 (A): CA 55.404 55.404 55.022 0.382 RESID 93 (A): CB 17.870 17.870 18.182 -0.312 RESID 93 (A): H 7.774 7.774 7.836 -0.062 RESID 94 (T): N 117.510 117.510 116.027 1.483 RESID 94 (T): HA 4.234 4.234 4.042 0.192 RESID 94 (T): CA 67.364 67.364 67.806 -0.442 RESID 94 (T): CB 68.779 68.779 68.805 -0.026 RESID 94 (T): H 8.188 8.188 7.783 0.405 RESID 95 (G): N 110.009 110.009 109.605 0.404 RESID 95 (G): CA 48.150 48.150 46.595 1.555 RESID 95 (G): H 8.547 8.547 8.805 -0.258 RESID 96 (D): N 121.634 121.634 122.875 -1.241 RESID 96 (D): HA 4.268 4.268 4.421 -0.153 RESID 96 (D): CA 57.936 57.936 57.215 0.721 RESID 96 (D): CB 40.640 40.640 40.552 0.088 RESID 96 (D): H 8.548 8.548 8.107 0.441 RESID 97 (L): N 122.599 122.599 119.528 3.071 RESID 97 (L): HA 4.008 4.008 4.064 -0.056 RESID 97 (L): CA 58.442 58.442 57.727 0.715 RESID 97 (L): CB 41.929 41.929 42.216 -0.287 RESID 97 (L): H 7.618 7.618 7.635 -0.017 RESID 98 (L): N 119.913 119.913 118.085 1.828 RESID 98 (L): HA 4.031 4.031 4.070 -0.039 RESID 98 (L): CA 57.808 57.808 58.093 -0.285 RESID 98 (L): CB 42.361 42.361 41.200 1.161 RESID 98 (L): H 8.224 8.224 7.852 0.372 RESID 99 (L): N 118.616 118.616 120.782 -2.166 RESID 99 (L): HA 3.975 3.975 3.854 0.121 RESID 99 (L): CA 58.069 58.069 57.938 0.131 RESID 99 (L): CB 42.165 42.165 41.612 0.553 RESID 99 (L): H 8.359 8.359 8.571 -0.212 RESID 100 (K): N 118.988 118.988 118.964 0.024 RESID 100 (K): HA 3.884 3.884 3.974 -0.090 RESID 100 (K): CA 60.267 60.267 59.811 0.456 RESID 100 (K): CB 32.171 32.171 31.915 0.256 RESID 100 (K): H 7.566 7.566 7.765 -0.199 RESID 101 (D): N 121.591 121.591 120.762 0.829 RESID 101 (D): HA 4.397 4.397 4.485 -0.088 RESID 101 (D): CA 57.696 57.696 56.641 1.055 RESID 101 (D): CB 40.405 40.405 40.770 -0.365 RESID 101 (D): H 7.743 7.743 7.908 -0.165 RESID 102 (L): N 123.215 123.215 120.279 2.936 RESID 102 (L): HA 3.850 3.850 3.865 -0.015 RESID 102 (L): CA 59.841 59.841 57.936 1.905 RESID 102 (L): CB 42.572 42.572 41.744 0.828 RESID 102 (L): H 8.760 8.760 8.353 0.407 RESID 103 (K): N 119.648 119.648 119.714 -0.066 RESID 103 (K): HA 4.068 4.068 4.256 -0.188 RESID 103 (K): CA 58.792 58.792 59.031 -0.239 RESID 103 (K): CB 31.132 31.132 32.283 -1.151 RESID 103 (K): H 8.883 8.883 7.746 1.137 RESID 104 (A): N 122.844 122.844 121.498 1.346 RESID 104 (A): HA 4.160 4.160 4.130 0.030 RESID 104 (A): CA 55.300 55.300 54.825 0.475 RESID 104 (A): CB 18.020 18.020 18.120 -0.100 RESID 104 (A): H 7.721 7.721 7.631 0.090 RESID 105 (L): N 120.380 120.380 118.685 1.695 RESID 105 (L): HA 3.992 3.992 4.000 -0.008 RESID 105 (L): CA 58.186 58.186 58.176 0.010 RESID 105 (L): CB 42.804 42.804 41.111 1.692 RESID 105 (L): H 7.762 7.762 7.987 -0.225 RESID 106 (Q): N 118.781 118.781 119.255 -0.474 RESID 106 (Q): HA 3.585 3.585 3.897 -0.312 RESID 106 (Q): CA 59.977 59.977 59.328 0.650 RESID 106 (Q): CB 29.627 29.627 28.481 1.146 RESID 106 (Q): H 8.658 8.658 7.946 0.712 RESID 107 (K): N 118.977 118.977 119.513 -0.536 RESID 107 (K): HA 3.948 3.948 4.090 -0.142 RESID 107 (K): CA 59.495 59.495 58.388 1.107 RESID 107 (K): CB 32.423 32.423 31.756 0.667 RESID 107 (K): H 7.786 7.786 7.732 0.054 RESID 108 (R): N 117.470 117.470 120.324 -2.854 RESID 108 (R): HA 4.003 4.003 4.116 -0.113 RESID 108 (R): CA 59.582 59.582 59.550 0.032 RESID 108 (R): CB 31.628 31.628 30.387 1.241 RESID 108 (R): H 7.469 7.469 7.663 -0.194 RESID 109 (V): N 117.865 117.865 120.475 -2.610 RESID 109 (V): HA 3.482 3.482 3.602 -0.120 RESID 109 (V): CA 66.611 66.611 66.787 -0.176 RESID 109 (V): CB 32.211 32.211 31.772 0.439 RESID 109 (V): H 8.084 8.084 8.569 -0.485 RESID 110 (Q): N 119.617 119.617 117.941 1.676 RESID 110 (Q): HA 3.876 3.876 4.019 -0.143 RESID 110 (Q): CA 59.234 59.234 58.791 0.444 RESID 110 (Q): CB 29.024 29.024 28.164 0.860 RESID 110 (Q): H 8.512 8.512 8.433 0.079 RESID 111 (D): N 117.490 117.490 119.474 -1.984 RESID 111 (D): HA 4.491 4.491 4.481 0.010 RESID 111 (D): CA 55.281 55.281 56.340 -1.059 RESID 111 (D): CB 40.835 40.835 40.754 0.081 RESID 111 (D): H 8.194 8.194 8.174 0.020 RESID 112 (S): N 116.625 116.625 114.642 1.983 RESID 112 (S): HA 4.288 4.288 4.297 -0.009 RESID 112 (S): CA 59.770 59.770 60.741 -0.971 RESID 112 (S): CB 63.990 63.990 63.680 0.310 RESID 112 (S): H 7.479 7.479 7.823 -0.344 N HA C CA CB H RESID 20 (A): 1.894 0.202 ----- -0.068 0.942 -0.025 RESID 21 (T): -2.390 0.159 ----- -0.031 1.011 -0.263 RESID 22 (Q): 1.054 -0.060 ----- -0.938 -0.090 0.182 RESID 23 (R): -0.451 0.041 ----- -0.352 -0.176 0.455 RESID 24 (F): 1.308 ----- ----- ----- ----- 0.614 RESID 25 (H): ----- -0.013 ----- -0.201 -0.832 ----- RESID 26 (E): -1.082 -0.166 ----- -0.553 0.062 -0.554 RESID 27 (I): 5.030 0.194 ----- 0.129 0.653 0.095 RESID 28 (E): 0.179 -0.085 ----- 0.405 0.774 0.745 RESID 29 (K): -0.660 -0.150 ----- 0.382 0.073 -0.272 RESID 30 (F): 1.768 0.047 ----- 0.123 0.631 -0.013 RESID 31 (L): -1.128 -0.224 ----- -0.659 -0.520 0.035 RESID 32 (L): 3.300 -0.157 ----- 0.192 0.868 0.051 RESID 33 (H): 0.020 -0.015 ----- 1.189 0.341 -0.462 RESID 34 (I): -2.012 -0.059 ----- -1.008 -0.730 -0.184 RESID 35 (T): 1.663 0.146 ----- 1.605 0.285 -0.139 RESID 36 (H): -2.826 -0.205 ----- 0.229 -0.341 -0.820 RESID 37 (E): 0.517 0.011 ----- 0.157 0.563 -0.600 RESID 38 (V): 2.821 -0.208 ----- 0.676 -0.095 0.660 RESID 39 (D): -0.361 -0.279 ----- 0.249 0.204 0.176 RESID 40 (D): -1.670 0.061 ----- -0.081 0.200 -0.429 RESID 41 (L): 5.970 -0.013 ----- -0.449 0.681 -0.117 RESID 42 (E): -2.543 -0.159 ----- 0.134 0.107 -0.154 RESID 43 (K): 1.561 -0.192 ----- 1.011 0.490 -0.137 RESID 44 (T): -2.275 -0.191 ----- -1.088 0.425 0.184 RESID 45 (G): 4.547 ----- ----- 0.779 ----- 0.782 RESID 46 (N): 1.635 0.051 ----- 0.951 1.607 -0.835 RESID 47 (K): 7.639 -0.162 ----- 1.185 0.036 0.623 RESID 48 (D): 7.023 -0.288 ----- 3.250 -1.371 0.086 RESID 49 (E): 0.032 0.272 ----- ----- ----- -0.658 RESID 50 (K): -0.252 -0.237 ----- 0.398 0.843 -0.130 RESID 51 (A): -1.097 -0.037 ----- 0.353 -0.016 -0.769 RESID 52 (R): 1.022 1.816 ----- 0.797 -0.120 0.081 RESID 53 (L): 0.381 -0.155 ----- 0.356 1.244 0.072 RESID 54 (L): -2.413 0.222 ----- 0.578 -0.088 0.366 RESID 55 (R): 3.049 0.025 ----- 1.162 0.269 -0.046 RESID 56 (E): -1.907 -0.032 ----- 0.014 0.334 0.627 RESID 57 (L): 2.445 -0.098 ----- 0.310 0.798 0.834 RESID 58 (T): 0.007 0.233 ----- 1.118 0.368 0.327 RESID 59 (V): 2.686 0.091 ----- 1.508 ----- -0.337 RESID 60 (S): 1.403 1.977 ----- 2.307 ----- 0.038 RESID 61 (E): 3.158 -0.240 ----- 1.463 0.272 0.378 RESID 62 (A): -1.782 -0.103 ----- 0.195 -0.374 0.258 RESID 63 (F): 3.341 -0.064 ----- 2.885 1.459 0.917 RESID 64 (I): 1.524 -0.121 ----- 2.332 1.139 0.244 RESID 65 (E): 0.837 0.585 ----- 0.078 0.714 0.536 RESID 66 (G): -0.105 ----- ----- 0.412 ----- 0.004 RESID 67 (S): 1.327 -0.093 ----- 0.785 0.501 -0.525 RESID 68 (R): 0.038 -0.236 ----- 1.400 0.538 0.850 RESID 69 (G): 18.183 ----- ----- 0.459 ----- -0.180 RESID 70 (Y): 0.388 -0.100 ----- -0.522 -0.743 -0.400 RESID 71 (F): -1.398 -0.447 ----- 0.648 0.793 0.609 RESID 72 (Q): -2.818 -0.181 ----- 0.644 0.235 0.587 RESID 73 (R): 1.253 -0.252 ----- 2.241 0.208 0.009 RESID 74 (E): -0.709 -0.278 ----- -0.243 0.705 -0.322 RESID 75 (L): -3.559 -0.122 ----- -1.065 0.130 -0.050 RESID 76 (K): 1.642 -0.087 ----- -0.106 0.744 -0.655 RESID 77 (R): 0.978 0.067 ----- -0.915 1.473 -0.251 RESID 78 (T): 3.591 0.346 ----- -1.816 1.435 0.548 RESID 79 (D): 0.147 -0.175 ----- -1.130 -0.985 -0.085 RESID 80 (L): 4.326 -0.522 ----- 0.405 -1.848 -0.270 RESID 81 (D): 3.115 -0.315 ----- 1.298 -0.789 0.724 RESID 82 (L): 1.164 -0.242 ----- 1.082 0.307 0.046 RESID 83 (L): -1.502 -0.064 ----- -0.110 0.934 0.095 RESID 84 (E): 1.967 0.126 ----- -1.085 1.010 -0.750 RESID 85 (K): -0.121 -0.064 ----- 1.530 0.566 -0.019 RESID 86 (F): -1.868 0.191 ----- 0.192 -0.138 -0.171 RESID 87 (N): 0.702 0.168 ----- -0.292 -0.524 1.036 RESID 88 (F): 2.483 0.975 ----- 0.908 0.766 1.329 RESID 89 (E): 0.748 -0.103 ----- 1.455 0.324 0.013 RESID 90 (A): 1.101 0.125 ----- 0.364 0.169 0.411 RESID 91 (A): 1.800 -0.193 ----- 0.763 -0.632 -0.194 RESID 92 (L): 0.213 -0.081 ----- 0.251 0.346 -0.271 RESID 93 (A): -0.118 -0.002 ----- 0.382 -0.312 -0.062 RESID 94 (T): 1.483 0.192 ----- -0.442 -0.026 0.405 RESID 95 (G): 0.404 ----- ----- 1.555 ----- -0.258 RESID 96 (D): -1.241 -0.153 ----- 0.721 0.088 0.441 RESID 97 (L): 3.071 -0.056 ----- 0.715 -0.287 -0.017 RESID 98 (L): 1.828 -0.039 ----- -0.285 1.161 0.372 RESID 99 (L): -2.166 0.121 ----- 0.131 0.553 -0.212 RESID 100 (K): 0.024 -0.090 ----- 0.456 0.256 -0.199 RESID 101 (D): 0.829 -0.088 ----- 1.055 -0.365 -0.165 RESID 102 (L): 2.936 -0.015 ----- 1.905 0.828 0.407 RESID 103 (K): -0.066 -0.188 ----- -0.239 -1.151 1.137 RESID 104 (A): 1.346 0.030 ----- 0.475 -0.100 0.090 RESID 105 (L): 1.695 -0.008 ----- 0.010 1.692 -0.225 RESID 106 (Q): -0.474 -0.312 ----- 0.650 1.146 0.712 RESID 107 (K): -0.536 -0.142 ----- 1.107 0.667 0.054 RESID 108 (R): -2.854 -0.113 ----- 0.032 1.241 -0.194 RESID 109 (V): -2.610 -0.120 ----- -0.176 0.439 -0.485 RESID 110 (Q): 1.676 -0.143 ----- 0.444 0.860 0.079 RESID 111 (D): -1.984 0.010 ----- -1.059 0.081 0.020 RESID 112 (S): 1.983 -0.009 ----- -0.971 0.310 -0.344 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 92 Average Difference: -0.883 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 97 Average Difference: 0.003 +/- 0.342 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: 1.027 ppm Count: 92 Average Difference: -0.375 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 86 Average Difference: -0.302 +/- 0.677 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 92 Average Difference: -0.066 +/- 0.458 ppm