For BMRB entry 18484: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 108.754 1.649 RESID 2 (G): H 8.459 8.459 8.335 0.124 RESID 10 (S): HA 4.435 4.435 4.713 -0.278 RESID 11 (S): CA 57.649 57.649 58.855 -1.206 RESID 11 (S): CB 62.672 62.672 63.396 -0.724 RESID 12 (G): N 110.471 110.471 113.674 -3.203 RESID 12 (G): CA 45.312 45.312 45.205 0.107 RESID 12 (G): H 8.365 8.365 8.703 -0.338 RESID 13 (L): N 121.432 121.432 120.885 0.547 RESID 13 (L): HA 4.327 4.327 4.499 -0.172 RESID 13 (L): CA 55.573 55.573 55.339 0.235 RESID 13 (L): CB 42.428 42.428 42.196 0.232 RESID 13 (L): H 8.024 8.024 7.623 0.401 RESID 14 (V): N 122.309 122.309 114.759 7.550 RESID 14 (V): H 8.062 8.062 7.908 0.154 RESID 16 (R): N 121.951 121.951 116.892 5.059 RESID 16 (R): HA 4.312 4.312 4.083 0.229 RESID 16 (R): CA 56.102 56.102 56.373 -0.271 RESID 16 (R): CB 30.891 30.891 29.133 1.758 RESID 16 (R): H 8.465 8.465 8.336 0.129 RESID 20 (M): HA 4.435 4.435 4.650 -0.215 RESID 20 (M): CA 55.500 55.500 55.395 0.105 RESID 20 (M): CB 32.070 32.070 33.399 -1.329 RESID 21 (S): N 117.005 117.005 116.171 0.834 RESID 21 (S): HA 4.435 4.435 4.669 -0.234 RESID 21 (S): CA 57.066 57.066 57.656 -0.590 RESID 21 (S): CB 62.566 62.566 64.693 -2.127 RESID 21 (S): H 8.332 8.332 8.133 0.199 RESID 22 (L): N 124.083 124.083 124.670 -0.587 RESID 22 (L): HA 4.348 4.348 4.387 -0.039 RESID 22 (L): CA 55.471 55.471 55.687 -0.215 RESID 22 (L): CB 42.322 42.322 42.177 0.145 RESID 22 (L): H 8.340 8.340 8.677 -0.337 RESID 23 (D): N 120.867 120.867 123.472 -2.605 RESID 23 (D): HA 4.566 4.566 4.732 -0.166 RESID 23 (D): CA 54.687 54.687 53.990 0.697 RESID 23 (D): CB 41.553 41.553 41.379 0.174 RESID 23 (D): H 8.312 8.312 8.567 -0.255 RESID 24 (E): N 121.470 121.470 120.054 1.416 RESID 24 (E): HA 4.566 4.566 4.316 0.250 RESID 24 (E): CA 56.921 56.921 56.983 -0.062 RESID 24 (E): CB 30.015 30.015 30.385 -0.370 RESID 24 (E): H 8.411 8.411 7.852 0.559 RESID 25 (N): N 118.582 118.582 119.286 -0.704 RESID 25 (N): HA 4.707 4.707 4.892 -0.185 RESID 25 (N): CA 53.593 53.593 52.994 0.599 RESID 25 (N): CB 39.188 39.188 39.036 0.152 RESID 25 (N): H 8.436 8.436 8.565 -0.129 RESID 26 (E): N 121.262 121.262 120.443 0.819 RESID 26 (E): HA 4.247 4.247 4.479 -0.232 RESID 26 (E): CA 56.310 56.310 55.346 0.964 RESID 26 (E): CB 30.342 30.342 32.034 -1.692 RESID 26 (E): H 8.196 8.196 8.131 0.065 RESID 27 (V): N 121.381 121.381 116.048 5.333 RESID 27 (V): HA 4.036 4.036 3.872 0.164 RESID 27 (V): CA 62.396 62.396 64.830 -2.434 RESID 27 (V): CB 32.770 32.770 31.592 1.178 RESID 27 (V): H 8.092 8.092 8.290 -0.198 RESID 28 (A): N 127.549 127.549 122.542 5.007 RESID 28 (A): HA 4.300 4.300 4.383 -0.083 RESID 28 (A): CA 52.388 52.388 52.483 -0.095 RESID 28 (A): CB 20.383 20.383 19.779 0.605 RESID 28 (A): H 8.280 8.280 8.299 -0.019 RESID 29 (A): N 122.963 122.963 121.617 1.346 RESID 29 (A): HA 4.257 4.257 4.583 -0.326 RESID 29 (A): CA 52.737 52.737 51.812 0.925 RESID 29 (A): CB 20.585 20.585 18.454 2.131 RESID 29 (A): H 8.182 8.182 8.227 -0.045 RESID 30 (N): N 117.863 117.863 115.944 1.919 RESID 30 (N): HA 4.697 4.697 4.412 0.285 RESID 30 (N): CA 53.107 53.107 53.767 -0.660 RESID 30 (N): CB 38.876 38.876 38.866 0.010 RESID 30 (N): H 8.323 8.323 7.917 0.406 RESID 31 (V): N 120.074 120.074 119.331 0.743 RESID 31 (V): HA 4.131 4.131 3.950 0.181 RESID 31 (V): CA 60.983 60.983 64.571 -3.588 RESID 31 (V): CB 32.827 32.827 31.666 1.161 RESID 31 (V): H 8.041 8.041 8.575 -0.534 RESID 32 (E): N 124.378 124.378 116.043 8.335 RESID 32 (E): HA 4.339 4.339 4.327 0.012 RESID 32 (E): CA 56.728 56.728 56.985 -0.257 RESID 32 (E): CB 30.439 30.439 30.066 0.373 RESID 32 (E): H 8.487 8.487 8.533 -0.046 RESID 33 (T): N 116.772 116.772 113.504 3.268 RESID 33 (T): HA 4.312 4.312 4.395 -0.083 RESID 33 (T): CA 60.472 60.472 62.330 -1.858 RESID 33 (T): CB 68.412 68.412 69.868 -1.456 RESID 33 (T): H 8.224 8.224 8.257 -0.033 RESID 34 (R): N 124.955 124.955 123.521 1.434 RESID 34 (R): HA 4.732 4.732 4.675 0.057 RESID 34 (R): CA 53.635 53.635 54.947 -1.312 RESID 34 (R): CB 30.581 30.581 30.658 -0.077 RESID 34 (R): H 8.438 8.438 8.229 0.209 RESID 35 (P): HA 4.667 4.667 4.373 0.294 RESID 35 (P): CA 61.995 61.995 62.605 -0.610 RESID 35 (P): CB 32.459 32.459 32.594 -0.135 RESID 36 (E): N 121.398 121.398 119.245 2.153 RESID 36 (E): HA 4.509 4.509 4.268 0.241 RESID 36 (E): CA 55.563 55.563 56.348 -0.785 RESID 36 (E): CB 31.628 31.628 30.392 1.236 RESID 36 (E): H 8.663 8.663 8.418 0.245 RESID 37 (L): N 125.233 125.233 121.964 3.269 RESID 37 (L): HA 5.240 5.240 5.045 0.195 RESID 37 (L): CA 54.120 54.120 53.747 0.373 RESID 37 (L): CB 42.407 42.407 41.828 0.579 RESID 37 (L): H 8.352 8.352 8.331 0.021 RESID 38 (I): N 121.904 121.904 121.312 0.592 RESID 38 (I): HA 4.775 4.775 4.682 0.093 RESID 38 (I): CA 58.065 58.065 59.418 -1.353 RESID 38 (I): CB 41.790 41.790 40.053 1.737 RESID 38 (I): H 9.224 9.224 9.151 0.073 RESID 39 (T): N 111.692 111.692 110.803 0.889 RESID 39 (T): HA 5.443 5.443 5.186 0.257 RESID 39 (T): CA 57.825 57.825 60.137 -2.312 RESID 39 (T): CB 70.337 70.337 71.294 -0.957 RESID 39 (T): H 8.077 8.077 8.203 -0.126 RESID 40 (R): N 121.666 121.666 120.827 0.839 RESID 40 (R): HA 4.707 4.707 4.493 0.214 RESID 40 (R): CA 55.674 55.674 56.544 -0.870 RESID 40 (R): CB 34.932 34.932 33.044 1.888 RESID 40 (R): H 8.558 8.558 8.870 -0.312 RESID 41 (T): N 115.335 115.335 122.432 -7.097 RESID 41 (T): HA 5.345 5.345 4.882 0.463 RESID 41 (T): CA 59.028 59.028 61.816 -2.788 RESID 41 (T): CB 70.332 70.332 69.542 0.790 RESID 41 (T): H 8.532 8.532 8.691 -0.159 RESID 42 (E): N 122.278 122.278 128.402 -6.124 RESID 42 (E): HA 4.705 4.705 4.552 0.153 RESID 42 (E): CA 54.318 54.318 54.620 -0.302 RESID 42 (E): CB 33.984 33.984 31.573 2.411 RESID 42 (E): H 9.049 9.049 8.171 0.878 RESID 43 (E): N 122.782 122.782 120.342 2.440 RESID 43 (E): HA 4.659 4.659 4.427 0.232 RESID 43 (E): CA 56.074 56.074 56.946 -0.872 RESID 43 (E): CB 31.559 31.559 29.188 2.371 RESID 43 (E): H 8.722 8.722 8.602 0.120 RESID 44 (I): N 123.255 123.255 126.013 -2.758 RESID 44 (I): HA 4.557 4.557 4.504 0.053 RESID 44 (I): CA 55.622 55.622 57.714 -2.092 RESID 44 (I): CB 40.902 40.902 38.305 2.597 RESID 44 (I): H 7.740 7.740 7.987 -0.247 RESID 45 (P): HA 4.177 4.177 4.564 -0.387 RESID 45 (P): CA 61.978 61.978 62.188 -0.210 RESID 45 (P): CB 32.314 32.314 32.238 0.076 RESID 46 (F): N 114.670 114.670 116.859 -2.189 RESID 46 (F): HA 4.913 4.913 4.993 -0.080 RESID 46 (F): CA 54.749 54.749 56.247 -1.498 RESID 46 (F): CB 42.057 42.057 40.990 1.067 RESID 46 (F): H 6.912 6.912 7.940 -1.028 RESID 47 (E): N 120.217 120.217 119.906 0.311 RESID 47 (E): HA 4.600 4.600 4.570 0.030 RESID 47 (E): CA 54.771 54.771 55.654 -0.883 RESID 47 (E): CB 32.338 32.338 32.996 -0.658 RESID 47 (E): H 8.271 8.271 8.469 -0.198 RESID 48 (V): N 121.331 121.331 123.842 -2.511 RESID 48 (V): HA 4.734 4.734 4.354 0.380 RESID 48 (V): CA 61.472 61.472 62.317 -0.845 RESID 48 (V): CB 32.699 32.699 32.177 0.522 RESID 48 (V): H 8.625 8.625 8.411 0.214 RESID 49 (I): N 132.310 132.310 124.985 7.325 RESID 49 (I): HA 4.205 4.205 4.441 -0.236 RESID 49 (I): CA 58.886 58.886 58.483 0.403 RESID 49 (I): CB 39.037 39.037 40.020 -0.983 RESID 49 (I): H 9.505 9.505 7.889 1.616 RESID 50 (K): N 125.764 125.764 123.127 2.637 RESID 50 (K): HA 5.284 5.284 4.441 0.843 RESID 50 (K): CA 54.802 54.802 55.552 -0.750 RESID 50 (K): CB 34.186 34.186 32.957 1.229 RESID 50 (K): H 8.507 8.507 8.302 0.205 RESID 51 (K): N 124.935 124.935 126.208 -1.273 RESID 51 (K): HA 4.608 4.608 4.594 0.014 RESID 51 (K): CA 54.006 54.006 54.529 -0.523 RESID 51 (K): CB 34.756 34.756 36.153 -1.397 RESID 51 (K): H 9.066 9.066 8.192 0.874 RESID 52 (E): N 124.186 124.186 122.362 1.824 RESID 52 (E): HA 4.621 4.621 4.916 -0.295 RESID 52 (E): CA 55.931 55.931 55.723 0.208 RESID 52 (E): CB 31.036 31.036 30.338 0.698 RESID 52 (E): H 8.777 8.777 8.583 0.194 RESID 53 (N): N 121.687 121.687 123.400 -1.713 RESID 53 (N): HA 5.240 5.240 5.211 0.029 RESID 53 (N): CA 49.409 49.409 49.857 -0.448 RESID 53 (N): CB 40.473 40.473 40.123 0.350 RESID 53 (N): H 8.890 8.890 8.967 -0.077 RESID 54 (P): HA 4.587 4.587 4.382 0.205 RESID 54 (P): CA 62.650 62.650 64.433 -1.782 RESID 54 (P): CB 32.219 32.219 32.005 0.214 RESID 55 (N): N 115.629 115.629 115.800 -0.171 RESID 55 (N): HA 4.695 4.695 4.538 0.157 RESID 55 (N): CA 53.685 53.685 54.270 -0.585 RESID 55 (N): CB 39.137 39.137 39.033 0.104 RESID 55 (N): H 8.422 8.422 8.367 0.055 RESID 56 (L): N 121.277 121.277 120.930 0.347 RESID 56 (L): HA 4.686 4.686 4.701 -0.015 RESID 56 (L): CA 52.145 52.145 52.771 -0.626 RESID 56 (L): CB 42.456 42.456 40.420 2.036 RESID 56 (L): H 7.278 7.278 7.501 -0.223 RESID 57 (P): HA 4.298 4.298 4.449 -0.151 RESID 57 (P): CA 61.332 61.332 62.216 -0.884 RESID 57 (P): CB 32.232 32.232 29.672 2.560 RESID 58 (A): N 123.896 123.896 120.675 3.221 RESID 58 (A): HA 3.892 3.892 3.943 -0.051 RESID 58 (A): CA 53.559 53.559 52.747 0.812 RESID 58 (A): CB 19.480 19.480 18.735 0.745 RESID 58 (A): H 8.263 8.263 7.553 0.710 RESID 59 (G): N 110.843 110.843 109.186 1.657 RESID 59 (G): CA 45.339 45.339 45.831 -0.492 RESID 59 (G): H 8.755 8.755 8.724 0.031 RESID 60 (Q): N 121.444 121.444 118.476 2.968 RESID 60 (Q): HA 4.251 4.251 4.529 -0.278 RESID 60 (Q): CA 56.080 56.080 54.952 1.128 RESID 60 (Q): CB 29.876 29.876 31.218 -1.342 RESID 60 (Q): H 7.877 7.877 8.115 -0.238 RESID 61 (E): N 123.364 123.364 124.697 -1.333 RESID 61 (E): HA 5.241 5.241 4.608 0.633 RESID 61 (E): CA 55.012 55.012 55.511 -0.499 RESID 61 (E): CB 32.368 32.368 31.883 0.485 RESID 61 (E): H 8.419 8.419 8.606 -0.187 RESID 62 (N): N 121.499 121.499 120.211 1.288 RESID 62 (N): HA 5.078 5.078 4.829 0.249 RESID 62 (N): CA 51.617 51.617 52.550 -0.933 RESID 62 (N): CB 40.999 40.999 39.706 1.293 RESID 62 (N): H 9.164 9.164 8.531 0.633 RESID 63 (I): N 125.976 125.976 126.890 -0.914 RESID 63 (I): HA 3.979 3.979 4.239 -0.260 RESID 63 (I): CA 61.650 61.650 60.365 1.285 RESID 63 (I): CB 37.404 37.404 35.819 1.585 RESID 63 (I): H 9.032 9.032 8.700 0.332 RESID 64 (I): N 130.073 130.073 127.501 2.572 RESID 64 (I): HA 4.139 4.139 3.948 0.191 RESID 64 (I): CA 60.699 60.699 62.256 -1.557 RESID 64 (I): CB 38.029 38.029 37.838 0.191 RESID 64 (I): H 8.876 8.876 8.677 0.199 RESID 65 (T): N 116.771 116.771 113.292 3.479 RESID 65 (T): HA 4.349 4.349 4.360 -0.011 RESID 65 (T): CA 60.066 60.066 62.068 -2.002 RESID 65 (T): CB 71.059 71.059 69.579 1.480 RESID 65 (T): H 7.699 7.699 7.389 0.310 RESID 66 (A): N 130.117 130.117 130.189 -0.072 RESID 66 (A): HA 3.928 3.928 4.113 -0.185 RESID 66 (A): CA 51.617 51.617 52.789 -1.172 RESID 66 (A): CB 19.653 19.653 19.280 0.373 RESID 66 (A): H 8.579 8.579 8.352 0.227 RESID 67 (G): N 107.619 107.619 110.487 -2.868 RESID 67 (G): CA 43.606 43.606 44.039 -0.433 RESID 67 (G): H 8.387 8.387 8.048 0.339 RESID 68 (V): N 123.776 123.776 123.597 0.179 RESID 68 (V): HA 4.124 4.124 4.175 -0.051 RESID 68 (V): CA 60.443 60.443 59.755 0.688 RESID 68 (V): CB 34.972 34.972 35.397 -0.425 RESID 68 (V): H 8.966 8.966 8.241 0.725 RESID 69 (K): N 125.803 125.803 126.418 -0.615 RESID 69 (K): HA 4.448 4.448 4.368 0.080 RESID 69 (K): CA 57.012 57.012 56.639 0.373 RESID 69 (K): CB 33.410 33.410 31.679 1.731 RESID 69 (K): H 8.799 8.799 8.930 -0.131 RESID 70 (G): N 108.188 108.188 111.193 -3.005 RESID 70 (G): CA 43.549 43.549 43.744 -0.195 RESID 70 (G): H 8.858 8.858 8.065 0.793 RESID 71 (E): N 123.030 123.030 118.316 4.714 RESID 71 (E): HA 5.059 5.059 4.673 0.386 RESID 71 (E): CA 56.146 56.146 56.118 0.028 RESID 71 (E): CB 36.142 36.142 34.533 1.609 RESID 71 (E): H 9.538 9.538 8.665 0.873 RESID 72 (R): N 126.426 126.426 122.729 3.697 RESID 72 (R): HA 5.059 5.059 4.852 0.207 RESID 72 (R): CA 54.001 54.001 55.300 -1.299 RESID 72 (R): CB 33.500 33.500 33.553 -0.053 RESID 72 (R): H 9.191 9.191 8.420 0.771 RESID 73 (T): N 120.983 120.983 125.608 -4.625 RESID 73 (T): HA 4.522 4.522 4.462 0.060 RESID 73 (T): CA 60.953 60.953 64.316 -3.363 RESID 73 (T): CB 68.412 68.412 69.278 -0.866 RESID 73 (T): H 9.249 9.249 8.956 0.293 RESID 74 (H): N 125.685 125.685 127.044 -1.359 RESID 74 (H): HA 5.153 5.153 4.685 0.468 RESID 74 (H): CA 54.487 54.487 55.671 -1.184 RESID 74 (H): CB 32.997 32.997 30.945 2.052 RESID 74 (H): H 9.056 9.056 8.934 0.122 RESID 75 (Y): N 123.688 123.688 124.824 -1.136 RESID 75 (Y): HA 4.868 4.868 4.962 -0.094 RESID 75 (Y): CA 56.499 56.499 54.407 2.092 RESID 75 (Y): CB 38.425 38.425 37.344 1.081 RESID 75 (Y): H 8.945 8.945 8.039 0.906 RESID 76 (I): N 125.717 125.717 123.486 2.231 RESID 76 (I): HA 4.800 4.800 4.451 0.349 RESID 76 (I): CA 58.787 58.787 60.270 -1.484 RESID 76 (I): CB 42.034 42.034 41.204 0.830 RESID 76 (I): H 9.079 9.079 8.626 0.453 RESID 77 (S): N 120.473 120.473 120.331 0.142 RESID 77 (S): HA 5.183 5.183 5.291 -0.108 RESID 77 (S): CA 55.930 55.930 57.239 -1.309 RESID 77 (S): CB 63.118 63.118 63.897 -0.779 RESID 77 (S): H 9.047 9.047 8.252 0.795 RESID 78 (V): N 128.488 128.488 128.366 0.122 RESID 78 (V): HA 4.729 4.729 4.556 0.173 RESID 78 (V): CA 60.517 60.517 61.795 -1.278 RESID 78 (V): CB 33.685 33.685 32.984 0.701 RESID 78 (V): H 9.301 9.301 7.895 1.406 RESID 79 (L): N 129.698 129.698 129.660 0.038 RESID 79 (L): HA 4.783 4.783 4.794 -0.011 RESID 79 (L): CA 53.873 53.873 53.573 0.300 RESID 79 (L): CB 45.605 45.605 43.552 2.053 RESID 79 (L): H 8.553 8.553 8.137 0.416 RESID 80 (T): N 123.276 123.276 122.538 0.738 RESID 80 (T): HA 5.096 5.096 4.607 0.489 RESID 80 (T): CA 60.231 60.231 62.875 -2.644 RESID 80 (T): CB 68.171 68.171 68.787 -0.616 RESID 80 (T): H 8.754 8.754 8.711 0.043 RESID 81 (E): N 125.405 125.405 126.742 -1.337 RESID 81 (E): HA 4.530 4.530 4.495 0.035 RESID 81 (E): CA 55.372 55.372 55.522 -0.150 RESID 81 (E): CB 32.374 32.374 32.059 0.315 RESID 81 (E): H 8.615 8.615 8.054 0.561 RESID 82 (N): N 124.375 124.375 123.521 0.854 RESID 82 (N): HA 4.360 4.360 4.516 -0.156 RESID 82 (N): CA 54.328 54.328 53.435 0.893 RESID 82 (N): CB 37.432 37.432 37.498 -0.066 RESID 82 (N): H 9.559 9.559 9.031 0.528 RESID 83 (G): N 103.733 103.733 103.038 0.695 RESID 83 (G): CA 45.359 45.359 45.480 -0.121 RESID 83 (G): H 8.626 8.626 8.736 -0.110 RESID 84 (K): N 121.407 121.407 116.572 4.835 RESID 84 (K): HA 4.698 4.698 4.548 0.150 RESID 84 (K): CA 55.182 55.182 54.274 0.908 RESID 84 (K): CB 34.807 34.807 34.542 0.265 RESID 84 (K): H 7.813 7.813 7.620 0.193 RESID 85 (T): N 121.799 121.799 116.084 5.715 RESID 85 (T): HA 5.194 5.194 4.850 0.344 RESID 85 (T): CA 60.472 60.472 61.020 -0.548 RESID 85 (T): CB 69.134 69.134 69.682 -0.548 RESID 85 (T): H 8.796 8.796 8.404 0.392 RESID 86 (T): N 122.071 122.071 120.442 1.629 RESID 86 (T): HA 4.535 4.535 4.521 0.014 RESID 86 (T): CA 59.990 59.990 60.295 -0.305 RESID 86 (T): CB 69.856 69.856 70.125 -0.269 RESID 86 (T): H 9.134 9.134 8.142 0.992 RESID 87 (E): N 126.429 126.429 128.485 -2.056 RESID 87 (E): HA 5.030 5.030 4.457 0.573 RESID 87 (E): CA 55.029 55.029 55.611 -0.582 RESID 87 (E): CB 31.746 31.746 29.398 2.348 RESID 87 (E): H 8.905 8.905 8.725 0.180 RESID 88 (T): N 120.353 120.353 121.177 -0.824 RESID 88 (T): HA 4.450 4.450 4.582 -0.132 RESID 88 (T): CA 60.472 60.472 61.293 -0.821 RESID 88 (T): CB 70.646 70.646 70.623 0.023 RESID 88 (T): H 9.016 9.016 8.291 0.725 RESID 89 (V): N 128.484 128.484 123.182 5.302 RESID 89 (V): HA 3.978 3.978 4.109 -0.131 RESID 89 (V): CA 62.471 62.471 63.270 -0.799 RESID 89 (V): CB 31.216 31.216 32.115 -0.899 RESID 89 (V): H 9.054 9.054 8.715 0.339 RESID 90 (L): N 130.587 130.587 122.405 8.182 RESID 90 (L): HA 4.325 4.325 4.634 -0.309 RESID 90 (L): CA 56.129 56.129 55.911 0.218 RESID 90 (L): CB 42.958 42.958 44.237 -1.279 RESID 90 (L): H 9.426 9.426 8.403 1.023 RESID 91 (D): N 114.928 114.928 120.101 -5.173 RESID 91 (D): HA 4.846 4.846 4.799 0.047 RESID 91 (D): CA 53.688 53.688 53.409 0.279 RESID 91 (D): CB 43.521 43.521 43.301 0.220 RESID 91 (D): H 7.924 7.924 7.802 0.122 RESID 92 (S): N 117.203 117.203 117.871 -0.668 RESID 92 (S): HA 5.519 5.519 2.969 2.550 RESID 92 (S): CA 56.622 56.622 56.507 0.115 RESID 92 (S): CB 63.359 63.359 65.307 -1.948 RESID 92 (S): H 8.376 8.376 8.076 0.300 RESID 93 (Q): N 122.058 122.058 123.018 -0.960 RESID 93 (Q): HA 4.731 4.731 4.353 0.378 RESID 93 (Q): CA 54.781 54.781 54.877 -0.097 RESID 93 (Q): CB 33.312 33.312 30.986 2.326 RESID 93 (Q): H 9.005 9.005 7.739 1.266 RESID 94 (V): N 125.231 125.231 117.164 8.067 RESID 94 (V): HA 4.233 4.233 4.239 -0.006 RESID 94 (V): CA 63.282 63.282 61.479 1.803 RESID 94 (V): CB 30.906 30.906 30.635 0.271 RESID 94 (V): H 9.085 9.085 8.125 0.960 RESID 95 (T): N 121.170 121.170 120.047 1.123 RESID 95 (T): HA 4.384 4.384 4.492 -0.108 RESID 95 (T): CA 60.953 60.953 60.776 0.176 RESID 95 (T): CB 68.653 68.653 68.297 0.356 RESID 95 (T): H 8.521 8.521 8.159 0.362 RESID 96 (K): N 123.236 123.236 122.669 0.567 RESID 96 (K): HA 4.418 4.418 4.081 0.337 RESID 96 (K): CA 56.418 56.418 56.708 -0.290 RESID 96 (K): CB 35.690 35.690 31.671 4.019 RESID 96 (K): H 7.912 7.912 8.338 -0.426 RESID 97 (E): N 125.835 125.835 120.121 5.714 RESID 97 (E): HA 4.151 4.151 4.024 0.127 RESID 97 (E): CA 56.412 56.412 57.621 -1.209 RESID 97 (E): CB 29.948 29.948 30.255 -0.307 RESID 97 (E): H 8.665 8.665 8.470 0.195 RESID 98 (V): N 122.204 122.204 125.198 -2.994 RESID 98 (V): HA 3.915 3.915 4.106 -0.191 RESID 98 (V): CA 60.208 60.208 62.840 -2.632 RESID 98 (V): CB 33.692 33.692 32.386 1.306 RESID 98 (V): H 8.339 8.339 8.415 -0.076 RESID 99 (I): N 127.874 127.874 130.653 -2.779 RESID 99 (I): HA 4.197 4.197 4.011 0.186 RESID 99 (I): CA 60.606 60.606 59.808 0.798 RESID 99 (I): CB 39.186 39.186 36.492 2.694 RESID 99 (I): H 8.608 8.608 8.045 0.563 RESID 100 (N): N 123.343 123.343 127.119 -3.776 RESID 100 (N): HA 4.914 4.914 4.795 0.119 RESID 100 (N): CA 53.704 53.704 52.301 1.403 RESID 100 (N): CB 37.731 37.731 39.249 -1.518 RESID 100 (N): H 8.446 8.446 8.579 -0.133 RESID 101 (Q): N 120.980 120.980 123.217 -2.237 RESID 101 (Q): HA 4.325 4.325 4.278 0.047 RESID 101 (Q): CA 54.659 54.659 56.491 -1.832 RESID 101 (Q): CB 31.616 31.616 28.678 2.938 RESID 101 (Q): H 8.254 8.254 8.625 -0.371 RESID 102 (V): N 127.057 127.057 128.892 -1.835 RESID 102 (V): HA 4.965 4.965 4.104 0.861 RESID 102 (V): CA 60.264 60.264 62.095 -1.831 RESID 102 (V): CB 33.626 33.626 31.039 2.587 RESID 102 (V): H 8.742 8.742 8.486 0.256 RESID 103 (V): N 127.794 127.794 122.673 5.121 RESID 103 (V): HA 4.812 4.812 5.374 -0.562 RESID 103 (V): CA 58.547 58.547 58.650 -0.103 RESID 103 (V): CB 35.718 35.718 34.816 0.902 RESID 103 (V): H 9.160 9.160 7.807 1.353 RESID 104 (E): N 125.160 125.160 124.728 0.432 RESID 104 (E): HA 5.513 5.513 4.799 0.714 RESID 104 (E): CA 53.721 53.721 54.310 -0.589 RESID 104 (E): CB 32.383 32.383 30.831 1.552 RESID 104 (E): H 9.085 9.085 8.051 1.034 RESID 105 (V): N 117.602 117.602 124.429 -6.827 RESID 105 (V): HA 5.241 5.241 4.705 0.536 RESID 105 (V): CA 57.055 57.055 60.961 -3.905 RESID 105 (V): CB 35.204 35.204 32.721 2.483 RESID 105 (V): H 8.536 8.536 8.843 -0.307 RESID 106 (G): N 111.023 111.023 112.867 -1.844 RESID 106 (G): CA 46.117 46.117 44.777 1.340 RESID 106 (G): H 8.635 8.635 8.354 0.281 RESID 107 (A): N 127.369 127.369 126.603 0.766 RESID 107 (A): HA 4.515 4.515 4.347 0.168 RESID 107 (A): CA 50.477 50.477 50.868 -0.391 RESID 107 (A): CB 19.924 19.924 18.031 1.893 RESID 107 (A): H 7.929 7.929 7.934 -0.005 RESID 108 (P): HA 4.494 4.494 4.338 0.156 RESID 108 (P): CA 61.698 61.698 65.023 -3.325 RESID 108 (P): CB 31.900 31.900 32.333 -0.433 RESID 109 (V): N 119.821 119.821 115.005 4.816 RESID 109 (V): HA 4.092 4.092 4.160 -0.068 RESID 109 (V): CA 60.949 60.949 63.601 -2.652 RESID 109 (V): CB 32.389 32.389 33.250 -0.861 RESID 109 (V): H 8.303 8.303 8.069 0.234 RESID 110 (T): N 118.171 118.171 113.685 4.486 RESID 110 (T): HA 4.338 4.338 4.491 -0.153 RESID 110 (T): CA 59.028 59.028 62.383 -3.355 RESID 110 (T): CB 67.676 67.676 68.494 -0.818 RESID 110 (T): H 8.209 8.209 8.175 0.034 N HA C CA CB H RESID 10 (S): ----- -0.278 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -1.206 -0.724 ----- RESID 12 (G): -3.203 ----- ----- 0.107 ----- -0.338 RESID 13 (L): 0.547 -0.172 ----- 0.235 0.232 0.401 RESID 14 (V): 7.550 ----- ----- ----- ----- 0.154 RESID 16 (R): 5.059 0.229 ----- -0.271 1.758 0.129 RESID 20 (M): ----- -0.215 ----- 0.105 -1.329 ----- RESID 21 (S): 0.834 -0.234 ----- -0.590 -2.127 0.199 RESID 22 (L): -0.587 -0.039 ----- -0.215 0.145 -0.337 RESID 23 (D): -2.605 -0.166 ----- 0.697 0.174 -0.255 RESID 24 (E): 1.416 0.250 ----- -0.062 -0.370 0.559 RESID 25 (N): -0.704 -0.185 ----- 0.599 0.152 -0.129 RESID 26 (E): 0.819 -0.232 ----- 0.964 -1.692 0.065 RESID 27 (V): 5.333 0.164 ----- -2.434 1.178 -0.198 RESID 28 (A): 5.007 -0.083 ----- -0.095 0.605 -0.019 RESID 29 (A): 1.346 -0.326 ----- 0.925 2.131 -0.045 RESID 30 (N): 1.919 0.285 ----- -0.660 0.010 0.406 RESID 31 (V): 0.743 0.181 ----- -3.588 1.161 -0.534 RESID 32 (E): 8.335 0.012 ----- -0.257 0.373 -0.046 RESID 33 (T): 3.268 -0.083 ----- -1.858 -1.456 -0.033 RESID 34 (R): 1.434 0.057 ----- -1.312 -0.077 0.209 RESID 35 (P): ----- 0.294 ----- -0.610 -0.135 ----- RESID 36 (E): 2.153 0.241 ----- -0.785 1.236 0.245 RESID 37 (L): 3.269 0.195 ----- 0.373 0.579 0.021 RESID 38 (I): 0.592 0.093 ----- -1.353 1.737 0.073 RESID 39 (T): 0.889 0.257 ----- -2.312 -0.957 -0.126 RESID 40 (R): 0.839 0.214 ----- -0.870 1.888 -0.312 RESID 41 (T): -7.097 0.463 ----- -2.788 0.790 -0.159 RESID 42 (E): -6.124 0.153 ----- -0.302 2.411 0.878 RESID 43 (E): 2.440 0.232 ----- -0.872 2.371 0.120 RESID 44 (I): -2.758 0.053 ----- -2.092 2.597 -0.247 RESID 45 (P): ----- -0.387 ----- -0.210 0.076 ----- RESID 46 (F): -2.189 -0.080 ----- -1.498 1.067 -1.028 RESID 47 (E): 0.311 0.030 ----- -0.883 -0.658 -0.198 RESID 48 (V): -2.511 0.380 ----- -0.845 0.522 0.214 RESID 49 (I): 7.325 -0.236 ----- 0.403 -0.983 1.616 RESID 50 (K): 2.637 0.843 ----- -0.750 1.229 0.205 RESID 51 (K): -1.273 0.014 ----- -0.523 -1.397 0.874 RESID 52 (E): 1.824 -0.295 ----- 0.208 0.698 0.194 RESID 53 (N): -1.713 0.029 ----- -0.448 0.350 -0.077 RESID 54 (P): ----- 0.205 ----- -1.782 0.214 ----- RESID 55 (N): -0.171 0.157 ----- -0.585 0.104 0.055 RESID 56 (L): 0.347 -0.015 ----- -0.626 2.036 -0.223 RESID 57 (P): ----- -0.151 ----- -0.884 2.560 ----- RESID 58 (A): 3.221 -0.051 ----- 0.812 0.745 0.710 RESID 59 (G): 1.657 ----- ----- -0.492 ----- 0.031 RESID 60 (Q): 2.968 -0.278 ----- 1.128 -1.342 -0.238 RESID 61 (E): -1.333 0.633 ----- -0.499 0.485 -0.187 RESID 62 (N): 1.288 0.249 ----- -0.933 1.293 0.633 RESID 63 (I): -0.914 -0.260 ----- 1.285 1.585 0.332 RESID 64 (I): 2.572 0.191 ----- -1.557 0.191 0.199 RESID 65 (T): 3.479 -0.011 ----- -2.002 1.480 0.310 RESID 66 (A): -0.072 -0.185 ----- -1.172 0.373 0.227 RESID 67 (G): -2.868 ----- ----- -0.433 ----- 0.339 RESID 68 (V): 0.179 -0.051 ----- 0.688 -0.425 0.725 RESID 69 (K): -0.615 0.080 ----- 0.373 1.731 -0.131 RESID 70 (G): -3.005 ----- ----- -0.195 ----- 0.793 RESID 71 (E): 4.714 0.386 ----- 0.028 1.609 0.873 RESID 72 (R): 3.697 0.207 ----- -1.299 -0.053 0.771 RESID 73 (T): -4.625 0.060 ----- -3.363 -0.866 0.293 RESID 74 (H): -1.359 0.468 ----- -1.184 2.052 0.122 RESID 75 (Y): -1.136 -0.094 ----- 2.092 1.081 0.906 RESID 76 (I): 2.231 0.349 ----- -1.484 0.830 0.453 RESID 77 (S): 0.142 -0.108 ----- -1.309 -0.779 0.795 RESID 78 (V): 0.122 0.173 ----- -1.278 0.701 1.406 RESID 79 (L): 0.038 -0.011 ----- 0.300 2.053 0.416 RESID 80 (T): 0.738 0.489 ----- -2.644 -0.616 0.043 RESID 81 (E): -1.337 0.035 ----- -0.150 0.315 0.561 RESID 82 (N): 0.854 -0.156 ----- 0.893 -0.066 0.528 RESID 83 (G): 0.695 ----- ----- -0.121 ----- -0.110 RESID 84 (K): 4.835 0.150 ----- 0.908 0.265 0.193 RESID 85 (T): 5.715 0.344 ----- -0.548 -0.548 0.392 RESID 86 (T): 1.629 0.014 ----- -0.305 -0.269 0.992 RESID 87 (E): -2.056 0.573 ----- -0.582 2.348 0.180 RESID 88 (T): -0.824 -0.132 ----- -0.821 0.023 0.725 RESID 89 (V): 5.302 -0.131 ----- -0.799 -0.899 0.339 RESID 90 (L): 8.182 -0.309 ----- 0.218 -1.279 1.023 RESID 91 (D): -5.173 0.047 ----- 0.279 0.220 0.122 RESID 92 (S): -0.668 2.550 ----- 0.115 -1.948 0.300 RESID 93 (Q): -0.960 0.378 ----- -0.097 2.326 1.266 RESID 94 (V): 8.067 -0.006 ----- 1.803 0.271 0.960 RESID 95 (T): 1.123 -0.108 ----- 0.176 0.356 0.362 RESID 96 (K): 0.567 0.337 ----- -0.290 4.019 -0.426 RESID 97 (E): 5.714 0.127 ----- -1.209 -0.307 0.195 RESID 98 (V): -2.994 -0.191 ----- -2.632 1.306 -0.076 RESID 99 (I): -2.779 0.186 ----- 0.798 2.694 0.563 RESID 100 (N): -3.776 0.119 ----- 1.403 -1.518 -0.133 RESID 101 (Q): -2.237 0.047 ----- -1.832 2.938 -0.371 RESID 102 (V): -1.835 0.861 ----- -1.831 2.587 0.256 RESID 103 (V): 5.121 -0.562 ----- -0.103 0.902 1.353 RESID 104 (E): 0.432 0.714 ----- -0.589 1.552 1.034 RESID 105 (V): -6.827 0.536 ----- -3.905 2.483 -0.307 RESID 106 (G): -1.844 ----- ----- 1.340 ----- 0.281 RESID 107 (A): 0.766 0.168 ----- -0.391 1.893 -0.005 RESID 108 (P): ----- 0.156 ----- -3.325 -0.433 ----- RESID 109 (V): 4.816 -0.068 ----- -2.652 -0.861 0.234 RESID 110 (T): 4.486 -0.153 ----- -3.355 -0.818 0.034 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 90 Average Difference: -0.812 +/- 3.293 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 101 Average Difference: -0.077 +/- 0.408 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: 1.368 ppm Count: 95 Average Difference: 0.628 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 89 Average Difference: -0.541 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 90 Average Difference: -0.253 +/- 0.467 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 111.886 -1.483 RESID 2 (G): H 8.459 8.459 8.482 -0.023 RESID 10 (S): HA 4.435 4.435 4.708 -0.273 RESID 11 (S): CA 57.649 57.649 61.259 -3.610 RESID 11 (S): CB 62.672 62.672 63.249 -0.577 RESID 12 (G): N 110.471 110.471 107.966 2.505 RESID 12 (G): CA 45.312 45.312 45.426 -0.114 RESID 12 (G): H 8.365 8.365 8.597 -0.232 RESID 13 (L): N 121.432 121.432 113.115 8.317 RESID 13 (L): HA 4.327 4.327 4.743 -0.416 RESID 13 (L): CA 55.573 55.573 55.795 -0.223 RESID 13 (L): CB 42.428 42.428 43.235 -0.807 RESID 13 (L): H 8.024 8.024 7.575 0.449 RESID 14 (V): N 122.309 122.309 120.286 2.023 RESID 14 (V): H 8.062 8.062 8.208 -0.146 RESID 16 (R): N 121.951 121.951 116.043 5.908 RESID 16 (R): HA 4.312 4.312 4.377 -0.065 RESID 16 (R): CA 56.102 56.102 57.300 -1.198 RESID 16 (R): CB 30.891 30.891 29.747 1.143 RESID 16 (R): H 8.465 8.465 8.123 0.342 RESID 20 (M): HA 4.435 4.435 4.205 0.230 RESID 20 (M): CA 55.500 55.500 55.785 -0.285 RESID 20 (M): CB 32.070 32.070 31.649 0.421 RESID 21 (S): N 117.005 117.005 117.033 -0.028 RESID 21 (S): HA 4.435 4.435 4.390 0.045 RESID 21 (S): CA 57.066 57.066 61.808 -4.742 RESID 21 (S): CB 62.566 62.566 63.510 -0.944 RESID 21 (S): H 8.332 8.332 8.888 -0.556 RESID 22 (L): N 124.083 124.083 118.701 5.382 RESID 22 (L): HA 4.348 4.348 4.248 0.100 RESID 22 (L): CA 55.471 55.471 57.727 -2.256 RESID 22 (L): CB 42.322 42.322 42.047 0.275 RESID 22 (L): H 8.340 8.340 7.905 0.435 RESID 23 (D): N 120.867 120.867 118.508 2.359 RESID 23 (D): HA 4.566 4.566 4.352 0.214 RESID 23 (D): CA 54.687 54.687 56.720 -2.033 RESID 23 (D): CB 41.553 41.553 40.867 0.686 RESID 23 (D): H 8.312 8.312 8.219 0.093 RESID 24 (E): N 121.470 121.470 117.293 4.177 RESID 24 (E): HA 4.566 4.566 4.112 0.454 RESID 24 (E): CA 56.921 56.921 57.308 -0.387 RESID 24 (E): CB 30.015 30.015 29.731 0.284 RESID 24 (E): H 8.411 8.411 7.872 0.539 RESID 25 (N): N 118.582 118.582 118.035 0.547 RESID 25 (N): HA 4.707 4.707 4.373 0.334 RESID 25 (N): CA 53.593 53.593 53.870 -0.278 RESID 25 (N): CB 39.188 39.188 38.207 0.981 RESID 25 (N): H 8.436 8.436 7.732 0.704 RESID 26 (E): N 121.262 121.262 118.649 2.613 RESID 26 (E): HA 4.247 4.247 4.004 0.243 RESID 26 (E): CA 56.310 56.310 58.883 -2.573 RESID 26 (E): CB 30.342 30.342 28.737 1.605 RESID 26 (E): H 8.196 8.196 8.805 -0.609 RESID 27 (V): N 121.381 121.381 117.437 3.944 RESID 27 (V): HA 4.036 4.036 4.118 -0.082 RESID 27 (V): CA 62.396 62.396 62.958 -0.562 RESID 27 (V): CB 32.770 32.770 31.880 0.890 RESID 27 (V): H 8.092 8.092 8.273 -0.181 RESID 28 (A): N 127.549 127.549 122.394 5.155 RESID 28 (A): HA 4.300 4.300 4.007 0.293 RESID 28 (A): CA 52.388 52.388 54.328 -1.940 RESID 28 (A): CB 20.383 20.383 18.272 2.111 RESID 28 (A): H 8.280 8.280 8.095 0.185 RESID 29 (A): N 122.963 122.963 121.335 1.628 RESID 29 (A): HA 4.257 4.257 3.888 0.369 RESID 29 (A): CA 52.737 52.737 52.422 0.315 RESID 29 (A): CB 20.585 20.585 17.118 3.467 RESID 29 (A): H 8.182 8.182 8.253 -0.071 RESID 30 (N): N 117.863 117.863 111.996 5.867 RESID 30 (N): HA 4.697 4.697 4.338 0.359 RESID 30 (N): CA 53.107 53.107 54.116 -1.009 RESID 30 (N): CB 38.876 38.876 37.800 1.076 RESID 30 (N): H 8.323 8.323 8.499 -0.176 RESID 31 (V): N 120.074 120.074 113.200 6.874 RESID 31 (V): HA 4.131 4.131 3.713 0.418 RESID 31 (V): CA 60.983 60.983 63.449 -2.466 RESID 31 (V): CB 32.827 32.827 29.123 3.704 RESID 31 (V): H 8.041 8.041 7.811 0.230 RESID 32 (E): N 124.378 124.378 118.213 6.165 RESID 32 (E): HA 4.339 4.339 4.434 -0.095 RESID 32 (E): CA 56.728 56.728 57.263 -0.535 RESID 32 (E): CB 30.439 30.439 31.281 -0.842 RESID 32 (E): H 8.487 8.487 7.952 0.535 RESID 33 (T): N 116.772 116.772 116.591 0.181 RESID 33 (T): HA 4.312 4.312 4.319 -0.007 RESID 33 (T): CA 60.472 60.472 63.319 -2.847 RESID 33 (T): CB 68.412 68.412 68.768 -0.356 RESID 33 (T): H 8.224 8.224 8.082 0.142 RESID 34 (R): N 124.955 124.955 123.081 1.874 RESID 34 (R): HA 4.732 4.732 4.063 0.669 RESID 34 (R): CA 53.635 53.635 56.267 -2.632 RESID 34 (R): CB 30.581 30.581 27.491 3.090 RESID 34 (R): H 8.438 8.438 8.514 -0.076 RESID 35 (P): HA 4.667 4.667 4.323 0.344 RESID 35 (P): CA 61.995 61.995 64.307 -2.312 RESID 35 (P): CB 32.459 32.459 32.209 0.250 RESID 36 (E): N 121.398 121.398 118.533 2.865 RESID 36 (E): HA 4.509 4.509 4.495 0.014 RESID 36 (E): CA 55.563 55.563 55.764 -0.201 RESID 36 (E): CB 31.628 31.628 30.231 1.397 RESID 36 (E): H 8.663 8.663 8.359 0.304 RESID 37 (L): N 125.233 125.233 127.809 -2.576 RESID 37 (L): HA 5.240 5.240 4.801 0.439 RESID 37 (L): CA 54.120 54.120 55.267 -1.147 RESID 37 (L): CB 42.407 42.407 42.017 0.390 RESID 37 (L): H 8.352 8.352 8.614 -0.262 RESID 38 (I): N 121.904 121.904 122.113 -0.209 RESID 38 (I): HA 4.775 4.775 4.661 0.114 RESID 38 (I): CA 58.065 58.065 59.760 -1.695 RESID 38 (I): CB 41.790 41.790 39.197 2.593 RESID 38 (I): H 9.224 9.224 9.225 -0.001 RESID 39 (T): N 111.692 111.692 120.138 -8.446 RESID 39 (T): HA 5.443 5.443 4.890 0.553 RESID 39 (T): CA 57.825 57.825 60.604 -2.779 RESID 39 (T): CB 70.337 70.337 69.936 0.401 RESID 39 (T): H 8.077 8.077 8.623 -0.546 RESID 40 (R): N 121.666 121.666 124.705 -3.039 RESID 40 (R): HA 4.707 4.707 4.606 0.101 RESID 40 (R): CA 55.674 55.674 55.608 0.065 RESID 40 (R): CB 34.932 34.932 33.361 1.571 RESID 40 (R): H 8.558 8.558 8.640 -0.082 RESID 41 (T): N 115.335 115.335 119.504 -4.169 RESID 41 (T): HA 5.345 5.345 5.067 0.278 RESID 41 (T): CA 59.028 59.028 61.972 -2.944 RESID 41 (T): CB 70.332 70.332 69.716 0.616 RESID 41 (T): H 8.532 8.532 8.494 0.038 RESID 42 (E): N 122.278 122.278 125.958 -3.680 RESID 42 (E): HA 4.705 4.705 4.443 0.262 RESID 42 (E): CA 54.318 54.318 54.335 -0.017 RESID 42 (E): CB 33.984 33.984 30.717 3.267 RESID 42 (E): H 9.049 9.049 8.437 0.612 RESID 43 (E): N 122.782 122.782 123.662 -0.880 RESID 43 (E): HA 4.659 4.659 4.228 0.431 RESID 43 (E): CA 56.074 56.074 56.133 -0.059 RESID 43 (E): CB 31.559 31.559 28.719 2.840 RESID 43 (E): H 8.722 8.722 8.639 0.083 RESID 44 (I): N 123.255 123.255 128.739 -5.484 RESID 44 (I): HA 4.557 4.557 4.461 0.096 RESID 44 (I): CA 55.622 55.622 58.084 -2.462 RESID 44 (I): CB 40.902 40.902 39.270 1.632 RESID 44 (I): H 7.740 7.740 7.761 -0.021 RESID 45 (P): HA 4.177 4.177 4.572 -0.395 RESID 45 (P): CA 61.978 61.978 62.251 -0.273 RESID 45 (P): CB 32.314 32.314 32.161 0.152 RESID 46 (F): N 114.670 114.670 119.871 -5.201 RESID 46 (F): HA 4.913 4.913 4.740 0.173 RESID 46 (F): CA 54.749 54.749 55.955 -1.206 RESID 46 (F): CB 42.057 42.057 40.853 1.204 RESID 46 (F): H 6.912 6.912 7.914 -1.002 RESID 47 (E): N 120.217 120.217 120.396 -0.179 RESID 47 (E): HA 4.600 4.600 4.379 0.221 RESID 47 (E): CA 54.771 54.771 55.649 -0.878 RESID 47 (E): CB 32.338 32.338 33.078 -0.740 RESID 47 (E): H 8.271 8.271 8.668 -0.397 RESID 48 (V): N 121.331 121.331 123.900 -2.569 RESID 48 (V): HA 4.734 4.734 4.305 0.429 RESID 48 (V): CA 61.472 61.472 62.656 -1.184 RESID 48 (V): CB 32.699 32.699 31.926 0.773 RESID 48 (V): H 8.625 8.625 8.440 0.185 RESID 49 (I): N 132.310 132.310 127.523 4.787 RESID 49 (I): HA 4.205 4.205 4.389 -0.184 RESID 49 (I): CA 58.886 58.886 58.532 0.354 RESID 49 (I): CB 39.037 39.037 40.437 -1.400 RESID 49 (I): H 9.505 9.505 9.238 0.267 RESID 50 (K): N 125.764 125.764 125.330 0.434 RESID 50 (K): HA 5.284 5.284 4.832 0.452 RESID 50 (K): CA 54.802 54.802 54.519 0.283 RESID 50 (K): CB 34.186 34.186 32.489 1.697 RESID 50 (K): H 8.507 8.507 8.558 -0.051 RESID 51 (K): N 124.935 124.935 125.791 -0.856 RESID 51 (K): HA 4.608 4.608 4.454 0.154 RESID 51 (K): CA 54.006 54.006 54.604 -0.598 RESID 51 (K): CB 34.756 34.756 33.360 1.396 RESID 51 (K): H 9.066 9.066 8.971 0.095 RESID 52 (E): N 124.186 124.186 125.781 -1.595 RESID 52 (E): HA 4.621 4.621 4.355 0.266 RESID 52 (E): CA 55.931 55.931 56.395 -0.465 RESID 52 (E): CB 31.036 31.036 28.995 2.041 RESID 52 (E): H 8.777 8.777 8.713 0.064 RESID 53 (N): N 121.687 121.687 125.499 -3.812 RESID 53 (N): HA 5.240 5.240 5.130 0.110 RESID 53 (N): CA 49.409 49.409 50.207 -0.798 RESID 53 (N): CB 40.473 40.473 40.474 -0.001 RESID 53 (N): H 8.890 8.890 8.637 0.253 RESID 54 (P): HA 4.587 4.587 4.501 0.086 RESID 54 (P): CA 62.650 62.650 64.442 -1.792 RESID 54 (P): CB 32.219 32.219 32.341 -0.122 RESID 55 (N): N 115.629 115.629 116.452 -0.823 RESID 55 (N): HA 4.695 4.695 4.534 0.161 RESID 55 (N): CA 53.685 53.685 54.200 -0.515 RESID 55 (N): CB 39.137 39.137 38.295 0.842 RESID 55 (N): H 8.422 8.422 8.103 0.319 RESID 56 (L): N 121.277 121.277 120.567 0.710 RESID 56 (L): HA 4.686 4.686 4.270 0.416 RESID 56 (L): CA 52.145 52.145 54.974 -2.829 RESID 56 (L): CB 42.456 42.456 41.776 0.680 RESID 56 (L): H 7.278 7.278 7.430 -0.152 RESID 57 (P): HA 4.298 4.298 4.274 0.024 RESID 57 (P): CA 61.332 61.332 64.491 -3.159 RESID 57 (P): CB 32.232 32.232 32.140 0.092 RESID 58 (A): N 123.896 123.896 116.953 6.943 RESID 58 (A): HA 3.892 3.892 4.311 -0.419 RESID 58 (A): CA 53.559 53.559 51.978 1.581 RESID 58 (A): CB 19.480 19.480 19.827 -0.347 RESID 58 (A): H 8.263 8.263 7.497 0.766 RESID 59 (G): N 110.843 110.843 111.019 -0.176 RESID 59 (G): CA 45.339 45.339 45.932 -0.593 RESID 59 (G): H 8.755 8.755 8.672 0.083 RESID 60 (Q): N 121.444 121.444 118.576 2.868 RESID 60 (Q): HA 4.251 4.251 4.458 -0.207 RESID 60 (Q): CA 56.080 56.080 55.056 1.024 RESID 60 (Q): CB 29.876 29.876 31.035 -1.159 RESID 60 (Q): H 7.877 7.877 8.026 -0.149 RESID 61 (E): N 123.364 123.364 126.691 -3.327 RESID 61 (E): HA 5.241 5.241 4.672 0.569 RESID 61 (E): CA 55.012 55.012 55.462 -0.450 RESID 61 (E): CB 32.368 32.368 30.025 2.343 RESID 61 (E): H 8.419 8.419 8.672 -0.253 RESID 62 (N): N 121.499 121.499 124.358 -2.859 RESID 62 (N): HA 5.078 5.078 4.930 0.148 RESID 62 (N): CA 51.617 51.617 52.265 -0.648 RESID 62 (N): CB 40.999 40.999 40.250 0.749 RESID 62 (N): H 9.164 9.164 8.527 0.637 RESID 63 (I): N 125.976 125.976 127.950 -1.974 RESID 63 (I): HA 3.979 3.979 4.580 -0.601 RESID 63 (I): CA 61.650 61.650 62.012 -0.362 RESID 63 (I): CB 37.404 37.404 38.181 -0.777 RESID 63 (I): H 9.032 9.032 8.817 0.215 RESID 64 (I): N 130.073 130.073 128.072 2.001 RESID 64 (I): HA 4.139 4.139 4.305 -0.166 RESID 64 (I): CA 60.699 60.699 61.362 -0.663 RESID 64 (I): CB 38.029 38.029 38.703 -0.674 RESID 64 (I): H 8.876 8.876 9.001 -0.125 RESID 65 (T): N 116.771 116.771 116.614 0.157 RESID 65 (T): HA 4.349 4.349 4.482 -0.133 RESID 65 (T): CA 60.066 60.066 60.784 -0.718 RESID 65 (T): CB 71.059 71.059 69.955 1.104 RESID 65 (T): H 7.699 7.699 7.462 0.237 RESID 66 (A): N 130.117 130.117 129.842 0.275 RESID 66 (A): HA 3.928 3.928 4.198 -0.270 RESID 66 (A): CA 51.617 51.617 52.235 -0.618 RESID 66 (A): CB 19.653 19.653 18.637 1.016 RESID 66 (A): H 8.579 8.579 8.457 0.122 RESID 67 (G): N 107.619 107.619 111.933 -4.314 RESID 67 (G): CA 43.606 43.606 44.624 -1.018 RESID 67 (G): H 8.387 8.387 7.958 0.429 RESID 68 (V): N 123.776 123.776 124.620 -0.844 RESID 68 (V): HA 4.124 4.124 3.953 0.171 RESID 68 (V): CA 60.443 60.443 59.629 0.814 RESID 68 (V): CB 34.972 34.972 36.341 -1.369 RESID 68 (V): H 8.966 8.966 7.896 1.070 RESID 69 (K): N 125.803 125.803 125.026 0.777 RESID 69 (K): HA 4.448 4.448 4.491 -0.043 RESID 69 (K): CA 57.012 57.012 56.756 0.256 RESID 69 (K): CB 33.410 33.410 32.090 1.321 RESID 69 (K): H 8.799 8.799 8.823 -0.024 RESID 70 (G): N 108.188 108.188 111.841 -3.653 RESID 70 (G): CA 43.549 43.549 43.964 -0.415 RESID 70 (G): H 8.858 8.858 8.224 0.634 RESID 71 (E): N 123.030 123.030 117.999 5.031 RESID 71 (E): HA 5.059 5.059 4.774 0.285 RESID 71 (E): CA 56.146 56.146 56.269 -0.123 RESID 71 (E): CB 36.142 36.142 32.678 3.464 RESID 71 (E): H 9.538 9.538 8.433 1.105 RESID 72 (R): N 126.426 126.426 126.582 -0.156 RESID 72 (R): HA 5.059 5.059 4.728 0.331 RESID 72 (R): CA 54.001 54.001 55.048 -1.047 RESID 72 (R): CB 33.500 33.500 32.369 1.131 RESID 72 (R): H 9.191 9.191 8.093 1.098 RESID 73 (T): N 120.983 120.983 124.163 -3.180 RESID 73 (T): HA 4.522 4.522 4.451 0.071 RESID 73 (T): CA 60.953 60.953 64.542 -3.589 RESID 73 (T): CB 68.412 68.412 69.517 -1.105 RESID 73 (T): H 9.249 9.249 8.491 0.758 RESID 74 (H): N 125.685 125.685 126.569 -0.884 RESID 74 (H): HA 5.153 5.153 4.517 0.636 RESID 74 (H): CA 54.487 54.487 55.316 -0.829 RESID 74 (H): CB 32.997 32.997 30.910 2.087 RESID 74 (H): H 9.056 9.056 8.929 0.127 RESID 75 (Y): N 123.688 123.688 124.242 -0.554 RESID 75 (Y): HA 4.868 4.868 4.675 0.193 RESID 75 (Y): CA 56.499 56.499 55.375 1.124 RESID 75 (Y): CB 38.425 38.425 35.889 2.536 RESID 75 (Y): H 8.945 8.945 7.718 1.227 RESID 76 (I): N 125.717 125.717 124.401 1.316 RESID 76 (I): HA 4.800 4.800 4.478 0.322 RESID 76 (I): CA 58.787 58.787 60.838 -2.051 RESID 76 (I): CB 42.034 42.034 40.593 1.441 RESID 76 (I): H 9.079 9.079 9.370 -0.291 RESID 77 (S): N 120.473 120.473 118.161 2.312 RESID 77 (S): HA 5.183 5.183 4.781 0.402 RESID 77 (S): CA 55.930 55.930 56.591 -0.661 RESID 77 (S): CB 63.118 63.118 64.099 -0.981 RESID 77 (S): H 9.047 9.047 8.113 0.934 RESID 78 (V): N 128.488 128.488 125.360 3.128 RESID 78 (V): HA 4.729 4.729 4.174 0.555 RESID 78 (V): CA 60.517 60.517 61.674 -1.157 RESID 78 (V): CB 33.685 33.685 31.101 2.584 RESID 78 (V): H 9.301 9.301 7.930 1.371 RESID 79 (L): N 129.698 129.698 129.836 -0.138 RESID 79 (L): HA 4.783 4.783 4.672 0.111 RESID 79 (L): CA 53.873 53.873 53.119 0.754 RESID 79 (L): CB 45.605 45.605 42.357 3.248 RESID 79 (L): H 8.553 8.553 7.776 0.777 RESID 80 (T): N 123.276 123.276 117.025 6.251 RESID 80 (T): HA 5.096 5.096 4.334 0.762 RESID 80 (T): CA 60.231 60.231 61.622 -1.391 RESID 80 (T): CB 68.171 68.171 68.416 -0.245 RESID 80 (T): H 8.754 8.754 8.862 -0.108 RESID 81 (E): N 125.405 125.405 129.185 -3.780 RESID 81 (E): HA 4.530 4.530 4.320 0.210 RESID 81 (E): CA 55.372 55.372 56.084 -0.712 RESID 81 (E): CB 32.374 32.374 29.602 2.772 RESID 81 (E): H 8.615 8.615 8.733 -0.118 RESID 82 (N): N 124.375 124.375 122.275 2.100 RESID 82 (N): HA 4.360 4.360 4.433 -0.073 RESID 82 (N): CA 54.328 54.328 53.710 0.618 RESID 82 (N): CB 37.432 37.432 37.358 0.073 RESID 82 (N): H 9.559 9.559 8.867 0.692 RESID 83 (G): N 103.733 103.733 105.087 -1.354 RESID 83 (G): CA 45.359 45.359 45.027 0.332 RESID 83 (G): H 8.626 8.626 8.239 0.387 RESID 84 (K): N 121.407 121.407 119.715 1.692 RESID 84 (K): HA 4.698 4.698 4.426 0.272 RESID 84 (K): CA 55.182 55.182 55.301 -0.119 RESID 84 (K): CB 34.807 34.807 33.909 0.898 RESID 84 (K): H 7.813 7.813 7.980 -0.167 RESID 85 (T): N 121.799 121.799 120.422 1.377 RESID 85 (T): HA 5.194 5.194 4.462 0.732 RESID 85 (T): CA 60.472 60.472 61.981 -1.509 RESID 85 (T): CB 69.134 69.134 67.844 1.290 RESID 85 (T): H 8.796 8.796 8.642 0.154 RESID 86 (T): N 122.071 122.071 123.078 -1.007 RESID 86 (T): HA 4.535 4.535 4.252 0.283 RESID 86 (T): CA 59.990 59.990 62.924 -2.934 RESID 86 (T): CB 69.856 69.856 69.322 0.534 RESID 86 (T): H 9.134 9.134 8.429 0.705 RESID 87 (E): N 126.429 126.429 128.150 -1.721 RESID 87 (E): HA 5.030 5.030 4.392 0.638 RESID 87 (E): CA 55.029 55.029 55.855 -0.826 RESID 87 (E): CB 31.746 31.746 29.241 2.505 RESID 87 (E): H 8.905 8.905 8.563 0.342 RESID 88 (T): N 120.353 120.353 121.084 -0.731 RESID 88 (T): HA 4.450 4.450 4.496 -0.046 RESID 88 (T): CA 60.472 60.472 61.530 -1.058 RESID 88 (T): CB 70.646 70.646 70.478 0.168 RESID 88 (T): H 9.016 9.016 7.997 1.019 RESID 89 (V): N 128.484 128.484 127.118 1.366 RESID 89 (V): HA 3.978 3.978 3.979 -0.001 RESID 89 (V): CA 62.471 62.471 63.612 -1.141 RESID 89 (V): CB 31.216 31.216 32.442 -1.226 RESID 89 (V): H 9.054 9.054 8.812 0.242 RESID 90 (L): N 130.587 130.587 128.111 2.476 RESID 90 (L): HA 4.325 4.325 4.720 -0.395 RESID 90 (L): CA 56.129 56.129 54.827 1.302 RESID 90 (L): CB 42.958 42.958 43.193 -0.235 RESID 90 (L): H 9.426 9.426 8.509 0.917 RESID 91 (D): N 114.928 114.928 120.982 -6.054 RESID 91 (D): HA 4.846 4.846 4.829 0.017 RESID 91 (D): CA 53.688 53.688 53.522 0.166 RESID 91 (D): CB 43.521 43.521 43.101 0.420 RESID 91 (D): H 7.924 7.924 7.916 0.008 RESID 92 (S): N 117.203 117.203 119.025 -1.822 RESID 92 (S): HA 5.519 5.519 2.828 2.691 RESID 92 (S): CA 56.622 56.622 56.471 0.151 RESID 92 (S): CB 63.359 63.359 65.101 -1.742 RESID 92 (S): H 8.376 8.376 8.231 0.145 RESID 93 (Q): N 122.058 122.058 120.595 1.463 RESID 93 (Q): HA 4.731 4.731 4.467 0.264 RESID 93 (Q): CA 54.781 54.781 54.248 0.533 RESID 93 (Q): CB 33.312 33.312 31.685 1.627 RESID 93 (Q): H 9.005 9.005 7.317 1.688 RESID 94 (V): N 125.231 125.231 120.758 4.473 RESID 94 (V): HA 4.233 4.233 4.150 0.083 RESID 94 (V): CA 63.282 63.282 61.973 1.309 RESID 94 (V): CB 30.906 30.906 31.834 -0.928 RESID 94 (V): H 9.085 9.085 8.341 0.744 RESID 95 (T): N 121.170 121.170 121.424 -0.254 RESID 95 (T): HA 4.384 4.384 4.553 -0.169 RESID 95 (T): CA 60.953 60.953 61.092 -0.139 RESID 95 (T): CB 68.653 68.653 68.079 0.574 RESID 95 (T): H 8.521 8.521 8.545 -0.024 RESID 96 (K): N 123.236 123.236 122.312 0.924 RESID 96 (K): HA 4.418 4.418 4.232 0.186 RESID 96 (K): CA 56.418 56.418 57.259 -0.841 RESID 96 (K): CB 35.690 35.690 32.939 2.751 RESID 96 (K): H 7.912 7.912 8.192 -0.280 RESID 97 (E): N 125.835 125.835 120.547 5.288 RESID 97 (E): HA 4.151 4.151 4.139 0.012 RESID 97 (E): CA 56.412 56.412 56.756 -0.344 RESID 97 (E): CB 29.948 29.948 30.027 -0.080 RESID 97 (E): H 8.665 8.665 8.286 0.379 RESID 98 (V): N 122.204 122.204 125.262 -3.058 RESID 98 (V): HA 3.915 3.915 4.109 -0.194 RESID 98 (V): CA 60.208 60.208 62.713 -2.505 RESID 98 (V): CB 33.692 33.692 32.223 1.469 RESID 98 (V): H 8.339 8.339 8.460 -0.121 RESID 99 (I): N 127.874 127.874 130.246 -2.372 RESID 99 (I): HA 4.197 4.197 3.932 0.265 RESID 99 (I): CA 60.606 60.606 61.490 -0.884 RESID 99 (I): CB 39.186 39.186 38.281 0.905 RESID 99 (I): H 8.608 8.608 7.846 0.762 RESID 100 (N): N 123.343 123.343 127.320 -3.977 RESID 100 (N): HA 4.914 4.914 4.894 0.020 RESID 100 (N): CA 53.704 53.704 52.819 0.885 RESID 100 (N): CB 37.731 37.731 39.421 -1.690 RESID 100 (N): H 8.446 8.446 8.552 -0.106 RESID 101 (Q): N 120.980 120.980 123.235 -2.255 RESID 101 (Q): HA 4.325 4.325 4.348 -0.024 RESID 101 (Q): CA 54.659 54.659 56.318 -1.659 RESID 101 (Q): CB 31.616 31.616 27.835 3.781 RESID 101 (Q): H 8.254 8.254 8.869 -0.615 RESID 102 (V): N 127.057 127.057 128.469 -1.412 RESID 102 (V): HA 4.965 4.965 4.003 0.962 RESID 102 (V): CA 60.264 60.264 62.600 -2.336 RESID 102 (V): CB 33.626 33.626 31.564 2.062 RESID 102 (V): H 8.742 8.742 8.808 -0.066 RESID 103 (V): N 127.794 127.794 127.282 0.512 RESID 103 (V): HA 4.812 4.812 4.773 0.039 RESID 103 (V): CA 58.547 58.547 59.130 -0.584 RESID 103 (V): CB 35.718 35.718 32.748 2.970 RESID 103 (V): H 9.160 9.160 8.320 0.840 RESID 104 (E): N 125.160 125.160 127.238 -2.078 RESID 104 (E): HA 5.513 5.513 4.950 0.563 RESID 104 (E): CA 53.721 53.721 53.651 0.070 RESID 104 (E): CB 32.383 32.383 29.707 2.676 RESID 104 (E): H 9.085 9.085 8.955 0.130 RESID 105 (V): N 117.602 117.602 126.710 -9.108 RESID 105 (V): HA 5.241 5.241 4.528 0.713 RESID 105 (V): CA 57.055 57.055 61.965 -4.910 RESID 105 (V): CB 35.204 35.204 32.069 3.135 RESID 105 (V): H 8.536 8.536 8.556 -0.020 RESID 106 (G): N 111.023 111.023 116.498 -5.475 RESID 106 (G): CA 46.117 46.117 44.806 1.311 RESID 106 (G): H 8.635 8.635 8.769 -0.134 RESID 107 (A): N 127.369 127.369 128.319 -0.950 RESID 107 (A): HA 4.515 4.515 4.795 -0.280 RESID 107 (A): CA 50.477 50.477 48.787 1.690 RESID 107 (A): CB 19.924 19.924 19.173 0.751 RESID 107 (A): H 7.929 7.929 8.238 -0.309 RESID 108 (P): HA 4.494 4.494 4.344 0.150 RESID 108 (P): CA 61.698 61.698 62.246 -0.548 RESID 108 (P): CB 31.900 31.900 30.248 1.652 RESID 109 (V): N 119.821 119.821 120.443 -0.622 RESID 109 (V): HA 4.092 4.092 3.612 0.480 RESID 109 (V): CA 60.949 60.949 63.809 -2.860 RESID 109 (V): CB 32.389 32.389 31.444 0.945 RESID 109 (V): H 8.303 8.303 8.223 0.080 RESID 110 (T): N 118.171 118.171 113.643 4.528 RESID 110 (T): HA 4.338 4.338 4.145 0.193 RESID 110 (T): CA 59.028 59.028 61.509 -2.481 RESID 110 (T): CB 67.676 67.676 69.479 -1.803 RESID 110 (T): H 8.209 8.209 7.550 0.659 N HA C CA CB H RESID 10 (S): ----- -0.273 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -3.610 -0.577 ----- RESID 12 (G): 2.505 ----- ----- -0.114 ----- -0.232 RESID 13 (L): 8.317 -0.416 ----- -0.223 -0.807 0.449 RESID 14 (V): 2.023 ----- ----- ----- ----- -0.146 RESID 16 (R): 5.908 -0.065 ----- -1.198 1.143 0.342 RESID 20 (M): ----- 0.230 ----- -0.285 0.421 ----- RESID 21 (S): -0.028 0.045 ----- -4.742 -0.944 -0.556 RESID 22 (L): 5.382 0.100 ----- -2.256 0.275 0.435 RESID 23 (D): 2.359 0.214 ----- -2.033 0.686 0.093 RESID 24 (E): 4.177 0.454 ----- -0.387 0.284 0.539 RESID 25 (N): 0.547 0.334 ----- -0.278 0.981 0.704 RESID 26 (E): 2.613 0.243 ----- -2.573 1.605 -0.609 RESID 27 (V): 3.944 -0.082 ----- -0.562 0.890 -0.181 RESID 28 (A): 5.155 0.293 ----- -1.940 2.111 0.185 RESID 29 (A): 1.628 0.369 ----- 0.315 3.467 -0.071 RESID 30 (N): 5.867 0.359 ----- -1.009 1.076 -0.176 RESID 31 (V): 6.874 0.418 ----- -2.466 3.704 0.230 RESID 32 (E): 6.165 -0.095 ----- -0.535 -0.842 0.535 RESID 33 (T): 0.181 -0.007 ----- -2.847 -0.356 0.142 RESID 34 (R): 1.874 0.669 ----- -2.632 3.090 -0.076 RESID 35 (P): ----- 0.344 ----- -2.312 0.250 ----- RESID 36 (E): 2.865 0.014 ----- -0.201 1.397 0.304 RESID 37 (L): -2.576 0.439 ----- -1.147 0.390 -0.262 RESID 38 (I): -0.209 0.114 ----- -1.695 2.593 -0.001 RESID 39 (T): -8.446 0.553 ----- -2.779 0.401 -0.546 RESID 40 (R): -3.039 0.101 ----- 0.065 1.571 -0.082 RESID 41 (T): -4.169 0.278 ----- -2.944 0.616 0.038 RESID 42 (E): -3.680 0.262 ----- -0.017 3.267 0.612 RESID 43 (E): -0.880 0.431 ----- -0.059 2.840 0.083 RESID 44 (I): -5.484 0.096 ----- -2.462 1.632 -0.021 RESID 45 (P): ----- -0.395 ----- -0.273 0.152 ----- RESID 46 (F): -5.201 0.173 ----- -1.206 1.204 -1.002 RESID 47 (E): -0.179 0.221 ----- -0.878 -0.740 -0.397 RESID 48 (V): -2.569 0.429 ----- -1.184 0.773 0.185 RESID 49 (I): 4.787 -0.184 ----- 0.354 -1.400 0.267 RESID 50 (K): 0.434 0.452 ----- 0.283 1.697 -0.051 RESID 51 (K): -0.856 0.154 ----- -0.598 1.396 0.095 RESID 52 (E): -1.595 0.266 ----- -0.465 2.041 0.064 RESID 53 (N): -3.812 0.110 ----- -0.798 -0.001 0.253 RESID 54 (P): ----- 0.086 ----- -1.792 -0.122 ----- RESID 55 (N): -0.823 0.161 ----- -0.515 0.842 0.319 RESID 56 (L): 0.710 0.416 ----- -2.829 0.680 -0.152 RESID 57 (P): ----- 0.024 ----- -3.159 0.092 ----- RESID 58 (A): 6.943 -0.419 ----- 1.581 -0.347 0.766 RESID 59 (G): -0.176 ----- ----- -0.593 ----- 0.083 RESID 60 (Q): 2.868 -0.207 ----- 1.024 -1.159 -0.149 RESID 61 (E): -3.327 0.569 ----- -0.450 2.343 -0.253 RESID 62 (N): -2.859 0.148 ----- -0.648 0.749 0.637 RESID 63 (I): -1.974 -0.601 ----- -0.362 -0.777 0.215 RESID 64 (I): 2.001 -0.166 ----- -0.663 -0.674 -0.125 RESID 65 (T): 0.157 -0.133 ----- -0.718 1.104 0.237 RESID 66 (A): 0.275 -0.270 ----- -0.618 1.016 0.122 RESID 67 (G): -4.314 ----- ----- -1.018 ----- 0.429 RESID 68 (V): -0.844 0.171 ----- 0.814 -1.369 1.070 RESID 69 (K): 0.777 -0.043 ----- 0.256 1.321 -0.024 RESID 70 (G): -3.653 ----- ----- -0.415 ----- 0.634 RESID 71 (E): 5.031 0.285 ----- -0.123 3.464 1.105 RESID 72 (R): -0.156 0.331 ----- -1.047 1.131 1.098 RESID 73 (T): -3.180 0.071 ----- -3.589 -1.105 0.758 RESID 74 (H): -0.884 0.636 ----- -0.829 2.087 0.127 RESID 75 (Y): -0.554 0.193 ----- 1.124 2.536 1.227 RESID 76 (I): 1.316 0.322 ----- -2.051 1.441 -0.291 RESID 77 (S): 2.312 0.402 ----- -0.661 -0.981 0.934 RESID 78 (V): 3.128 0.555 ----- -1.157 2.584 1.371 RESID 79 (L): -0.138 0.111 ----- 0.754 3.248 0.777 RESID 80 (T): 6.251 0.762 ----- -1.391 -0.245 -0.108 RESID 81 (E): -3.780 0.210 ----- -0.712 2.772 -0.118 RESID 82 (N): 2.100 -0.073 ----- 0.618 0.073 0.692 RESID 83 (G): -1.354 ----- ----- 0.332 ----- 0.387 RESID 84 (K): 1.692 0.272 ----- -0.119 0.898 -0.167 RESID 85 (T): 1.377 0.732 ----- -1.509 1.290 0.154 RESID 86 (T): -1.007 0.283 ----- -2.934 0.534 0.705 RESID 87 (E): -1.721 0.638 ----- -0.826 2.505 0.342 RESID 88 (T): -0.731 -0.046 ----- -1.058 0.168 1.019 RESID 89 (V): 1.366 -0.001 ----- -1.141 -1.226 0.242 RESID 90 (L): 2.476 -0.395 ----- 1.302 -0.235 0.917 RESID 91 (D): -6.054 0.017 ----- 0.166 0.420 0.008 RESID 92 (S): -1.822 2.691 ----- 0.151 -1.742 0.145 RESID 93 (Q): 1.463 0.264 ----- 0.533 1.627 1.688 RESID 94 (V): 4.473 0.083 ----- 1.309 -0.928 0.744 RESID 95 (T): -0.254 -0.169 ----- -0.139 0.574 -0.024 RESID 96 (K): 0.924 0.186 ----- -0.841 2.751 -0.280 RESID 97 (E): 5.288 0.012 ----- -0.344 -0.080 0.379 RESID 98 (V): -3.058 -0.194 ----- -2.505 1.469 -0.121 RESID 99 (I): -2.372 0.265 ----- -0.884 0.905 0.762 RESID 100 (N): -3.977 0.020 ----- 0.885 -1.690 -0.106 RESID 101 (Q): -2.255 -0.024 ----- -1.659 3.781 -0.615 RESID 102 (V): -1.412 0.962 ----- -2.336 2.062 -0.066 RESID 103 (V): 0.512 0.039 ----- -0.584 2.970 0.840 RESID 104 (E): -2.078 0.563 ----- 0.070 2.676 0.130 RESID 105 (V): -9.108 0.713 ----- -4.910 3.135 -0.020 RESID 106 (G): -5.475 ----- ----- 1.311 ----- -0.134 RESID 107 (A): -0.950 -0.280 ----- 1.690 0.751 -0.309 RESID 108 (P): ----- 0.150 ----- -0.548 1.652 ----- RESID 109 (V): -0.622 0.480 ----- -2.860 0.945 0.080 RESID 110 (T): 4.528 0.193 ----- -2.481 -1.803 0.659 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 90 Average Difference: -0.183 +/- 3.498 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 101 Average Difference: -0.164 +/- 0.440 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: 1.622 ppm Count: 95 Average Difference: 0.914 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 89 Average Difference: -0.903 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 90 Average Difference: -0.221 +/- 0.481 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 108.737 1.666 RESID 2 (G): H 8.459 8.459 8.286 0.173 RESID 10 (S): HA 4.435 4.435 4.450 -0.015 RESID 11 (S): CA 57.649 57.649 58.080 -0.431 RESID 11 (S): CB 62.672 62.672 63.745 -1.073 RESID 12 (G): N 110.471 110.471 110.227 0.244 RESID 12 (G): CA 45.312 45.312 45.091 0.221 RESID 12 (G): H 8.365 8.365 8.186 0.179 RESID 13 (L): N 121.432 121.432 119.078 2.354 RESID 13 (L): HA 4.327 4.327 4.780 -0.453 RESID 13 (L): CA 55.573 55.573 54.997 0.576 RESID 13 (L): CB 42.428 42.428 43.260 -0.832 RESID 13 (L): H 8.024 8.024 8.054 -0.030 RESID 14 (V): N 122.309 122.309 114.859 7.450 RESID 14 (V): H 8.062 8.062 7.485 0.577 RESID 16 (R): N 121.951 121.951 118.798 3.153 RESID 16 (R): HA 4.312 4.312 4.252 0.060 RESID 16 (R): CA 56.102 56.102 56.537 -0.435 RESID 16 (R): CB 30.891 30.891 30.326 0.565 RESID 16 (R): H 8.465 8.465 8.518 -0.053 RESID 20 (M): HA 4.435 4.435 4.459 -0.024 RESID 20 (M): CA 55.500 55.500 57.198 -1.698 RESID 20 (M): CB 32.070 32.070 33.706 -1.636 RESID 21 (S): N 117.005 117.005 111.978 5.027 RESID 21 (S): HA 4.435 4.435 4.638 -0.203 RESID 21 (S): CA 57.066 57.066 58.098 -1.032 RESID 21 (S): CB 62.566 62.566 64.432 -1.866 RESID 21 (S): H 8.332 8.332 7.803 0.529 RESID 22 (L): N 124.083 124.083 121.592 2.491 RESID 22 (L): HA 4.348 4.348 4.056 0.292 RESID 22 (L): CA 55.471 55.471 55.180 0.291 RESID 22 (L): CB 42.322 42.322 42.208 0.114 RESID 22 (L): H 8.340 8.340 8.408 -0.068 RESID 23 (D): N 120.867 120.867 117.841 3.026 RESID 23 (D): HA 4.566 4.566 4.661 -0.095 RESID 23 (D): CA 54.687 54.687 53.306 1.381 RESID 23 (D): CB 41.553 41.553 41.815 -0.262 RESID 23 (D): H 8.312 8.312 8.179 0.133 RESID 24 (E): N 121.470 121.470 122.210 -0.740 RESID 24 (E): HA 4.566 4.566 4.159 0.407 RESID 24 (E): CA 56.921 56.921 57.382 -0.461 RESID 24 (E): CB 30.015 30.015 30.004 0.011 RESID 24 (E): H 8.411 8.411 8.458 -0.047 RESID 25 (N): N 118.582 118.582 122.819 -4.237 RESID 25 (N): HA 4.707 4.707 4.878 -0.171 RESID 25 (N): CA 53.593 53.593 53.243 0.350 RESID 25 (N): CB 39.188 39.188 38.739 0.449 RESID 25 (N): H 8.436 8.436 8.654 -0.218 RESID 26 (E): N 121.262 121.262 118.207 3.055 RESID 26 (E): HA 4.247 4.247 3.925 0.322 RESID 26 (E): CA 56.310 56.310 57.091 -0.781 RESID 26 (E): CB 30.342 30.342 29.653 0.689 RESID 26 (E): H 8.196 8.196 8.107 0.089 RESID 27 (V): N 121.381 121.381 118.016 3.365 RESID 27 (V): HA 4.036 4.036 3.767 0.269 RESID 27 (V): CA 62.396 62.396 62.749 -0.353 RESID 27 (V): CB 32.770 32.770 31.846 0.923 RESID 27 (V): H 8.092 8.092 8.164 -0.072 RESID 28 (A): N 127.549 127.549 125.221 2.328 RESID 28 (A): HA 4.300 4.300 4.120 0.180 RESID 28 (A): CA 52.388 52.388 52.737 -0.349 RESID 28 (A): CB 20.383 20.383 19.285 1.098 RESID 28 (A): H 8.280 8.280 8.185 0.095 RESID 29 (A): N 122.963 122.963 123.466 -0.503 RESID 29 (A): HA 4.257 4.257 4.294 -0.037 RESID 29 (A): CA 52.737 52.737 51.940 0.798 RESID 29 (A): CB 20.585 20.585 19.832 0.753 RESID 29 (A): H 8.182 8.182 8.394 -0.212 RESID 30 (N): N 117.863 117.863 116.880 0.983 RESID 30 (N): HA 4.697 4.697 4.586 0.111 RESID 30 (N): CA 53.107 53.107 53.511 -0.404 RESID 30 (N): CB 38.876 38.876 38.863 0.013 RESID 30 (N): H 8.323 8.323 8.197 0.126 RESID 31 (V): N 120.074 120.074 118.546 1.528 RESID 31 (V): HA 4.131 4.131 4.545 -0.414 RESID 31 (V): CA 60.983 60.983 61.847 -0.864 RESID 31 (V): CB 32.827 32.827 33.301 -0.474 RESID 31 (V): H 8.041 8.041 8.023 0.018 RESID 32 (E): N 124.378 124.378 121.228 3.150 RESID 32 (E): HA 4.339 4.339 4.367 -0.028 RESID 32 (E): CA 56.728 56.728 57.425 -0.697 RESID 32 (E): CB 30.439 30.439 29.719 0.720 RESID 32 (E): H 8.487 8.487 8.814 -0.327 RESID 33 (T): N 116.772 116.772 113.152 3.620 RESID 33 (T): HA 4.312 4.312 3.986 0.326 RESID 33 (T): CA 60.472 60.472 62.405 -1.933 RESID 33 (T): CB 68.412 68.412 68.177 0.235 RESID 33 (T): H 8.224 8.224 7.970 0.254 RESID 34 (R): N 124.955 124.955 118.543 6.412 RESID 34 (R): HA 4.732 4.732 4.144 0.588 RESID 34 (R): CA 53.635 53.635 56.325 -2.690 RESID 34 (R): CB 30.581 30.581 28.917 1.664 RESID 34 (R): H 8.438 8.438 8.103 0.335 RESID 35 (P): HA 4.667 4.667 4.395 0.272 RESID 35 (P): CA 61.995 61.995 64.153 -2.158 RESID 35 (P): CB 32.459 32.459 32.562 -0.103 RESID 36 (E): N 121.398 121.398 116.835 4.563 RESID 36 (E): HA 4.509 4.509 4.456 0.053 RESID 36 (E): CA 55.563 55.563 55.873 -0.310 RESID 36 (E): CB 31.628 31.628 31.239 0.389 RESID 36 (E): H 8.663 8.663 8.165 0.498 RESID 37 (L): N 125.233 125.233 125.108 0.125 RESID 37 (L): HA 5.240 5.240 4.467 0.773 RESID 37 (L): CA 54.120 54.120 54.832 -0.712 RESID 37 (L): CB 42.407 42.407 41.773 0.634 RESID 37 (L): H 8.352 8.352 8.582 -0.230 RESID 38 (I): N 121.904 121.904 124.941 -3.037 RESID 38 (I): HA 4.775 4.775 4.423 0.352 RESID 38 (I): CA 58.065 58.065 60.413 -2.348 RESID 38 (I): CB 41.790 41.790 39.490 2.300 RESID 38 (I): H 9.224 9.224 8.405 0.819 RESID 39 (T): N 111.692 111.692 113.630 -1.938 RESID 39 (T): HA 5.443 5.443 4.866 0.577 RESID 39 (T): CA 57.825 57.825 61.391 -3.566 RESID 39 (T): CB 70.337 70.337 70.761 -0.424 RESID 39 (T): H 8.077 8.077 8.176 -0.099 RESID 40 (R): N 121.666 121.666 125.416 -3.750 RESID 40 (R): HA 4.707 4.707 4.666 0.041 RESID 40 (R): CA 55.674 55.674 54.927 0.747 RESID 40 (R): CB 34.932 34.932 32.858 2.074 RESID 40 (R): H 8.558 8.558 9.218 -0.660 RESID 41 (T): N 115.335 115.335 119.470 -4.135 RESID 41 (T): HA 5.345 5.345 4.829 0.516 RESID 41 (T): CA 59.028 59.028 61.703 -2.675 RESID 41 (T): CB 70.332 70.332 69.734 0.598 RESID 41 (T): H 8.532 8.532 8.595 -0.063 RESID 42 (E): N 122.278 122.278 128.382 -6.104 RESID 42 (E): HA 4.705 4.705 4.497 0.208 RESID 42 (E): CA 54.318 54.318 54.656 -0.338 RESID 42 (E): CB 33.984 33.984 31.142 2.842 RESID 42 (E): H 9.049 9.049 8.201 0.848 RESID 43 (E): N 122.782 122.782 122.308 0.474 RESID 43 (E): HA 4.659 4.659 4.205 0.454 RESID 43 (E): CA 56.074 56.074 56.935 -0.861 RESID 43 (E): CB 31.559 31.559 28.595 2.964 RESID 43 (E): H 8.722 8.722 8.591 0.131 RESID 44 (I): N 123.255 123.255 127.136 -3.881 RESID 44 (I): HA 4.557 4.557 4.371 0.186 RESID 44 (I): CA 55.622 55.622 58.472 -2.850 RESID 44 (I): CB 40.902 40.902 38.372 2.530 RESID 44 (I): H 7.740 7.740 7.746 -0.006 RESID 45 (P): HA 4.177 4.177 4.563 -0.386 RESID 45 (P): CA 61.978 61.978 62.019 -0.041 RESID 45 (P): CB 32.314 32.314 32.446 -0.132 RESID 46 (F): N 114.670 114.670 116.866 -2.196 RESID 46 (F): HA 4.913 4.913 4.843 0.070 RESID 46 (F): CA 54.749 54.749 56.460 -1.711 RESID 46 (F): CB 42.057 42.057 40.951 1.106 RESID 46 (F): H 6.912 6.912 7.882 -0.970 RESID 47 (E): N 120.217 120.217 118.772 1.445 RESID 47 (E): HA 4.600 4.600 4.500 0.100 RESID 47 (E): CA 54.771 54.771 56.050 -1.279 RESID 47 (E): CB 32.338 32.338 33.295 -0.957 RESID 47 (E): H 8.271 8.271 8.742 -0.471 RESID 48 (V): N 121.331 121.331 123.495 -2.164 RESID 48 (V): HA 4.734 4.734 4.182 0.552 RESID 48 (V): CA 61.472 61.472 62.807 -1.335 RESID 48 (V): CB 32.699 32.699 32.646 0.053 RESID 48 (V): H 8.625 8.625 8.509 0.116 RESID 49 (I): N 132.310 132.310 124.847 7.463 RESID 49 (I): HA 4.205 4.205 4.500 -0.295 RESID 49 (I): CA 58.886 58.886 58.727 0.159 RESID 49 (I): CB 39.037 39.037 40.980 -1.943 RESID 49 (I): H 9.505 9.505 8.769 0.736 RESID 50 (K): N 125.764 125.764 123.398 2.366 RESID 50 (K): HA 5.284 5.284 4.715 0.569 RESID 50 (K): CA 54.802 54.802 54.980 -0.178 RESID 50 (K): CB 34.186 34.186 32.539 1.647 RESID 50 (K): H 8.507 8.507 8.384 0.123 RESID 51 (K): N 124.935 124.935 126.442 -1.507 RESID 51 (K): HA 4.608 4.608 4.623 -0.015 RESID 51 (K): CA 54.006 54.006 55.441 -1.435 RESID 51 (K): CB 34.756 34.756 35.289 -0.533 RESID 51 (K): H 9.066 9.066 8.033 1.033 RESID 52 (E): N 124.186 124.186 122.300 1.886 RESID 52 (E): HA 4.621 4.621 5.363 -0.742 RESID 52 (E): CA 55.931 55.931 54.848 1.083 RESID 52 (E): CB 31.036 31.036 31.108 -0.072 RESID 52 (E): H 8.777 8.777 8.638 0.139 RESID 53 (N): N 121.687 121.687 122.753 -1.066 RESID 53 (N): HA 5.240 5.240 5.176 0.064 RESID 53 (N): CA 49.409 49.409 49.516 -0.107 RESID 53 (N): CB 40.473 40.473 40.763 -0.290 RESID 53 (N): H 8.890 8.890 8.399 0.491 RESID 54 (P): HA 4.587 4.587 4.744 -0.157 RESID 54 (P): CA 62.650 62.650 64.203 -1.553 RESID 54 (P): CB 32.219 32.219 32.096 0.124 RESID 55 (N): N 115.629 115.629 116.534 -0.905 RESID 55 (N): HA 4.695 4.695 4.506 0.189 RESID 55 (N): CA 53.685 53.685 54.342 -0.657 RESID 55 (N): CB 39.137 39.137 38.494 0.643 RESID 55 (N): H 8.422 8.422 8.420 0.002 RESID 56 (L): N 121.277 121.277 119.279 1.998 RESID 56 (L): HA 4.686 4.686 4.341 0.345 RESID 56 (L): CA 52.145 52.145 54.221 -2.076 RESID 56 (L): CB 42.456 42.456 41.213 1.243 RESID 56 (L): H 7.278 7.278 7.462 -0.184 RESID 57 (P): HA 4.298 4.298 4.419 -0.121 RESID 57 (P): CA 61.332 61.332 62.285 -0.953 RESID 57 (P): CB 32.232 32.232 29.655 2.577 RESID 58 (A): N 123.896 123.896 121.806 2.090 RESID 58 (A): HA 3.892 3.892 3.998 -0.106 RESID 58 (A): CA 53.559 53.559 52.660 0.898 RESID 58 (A): CB 19.480 19.480 18.588 0.892 RESID 58 (A): H 8.263 8.263 7.676 0.587 RESID 59 (G): N 110.843 110.843 109.313 1.530 RESID 59 (G): CA 45.339 45.339 45.781 -0.442 RESID 59 (G): H 8.755 8.755 8.297 0.458 RESID 60 (Q): N 121.444 121.444 118.248 3.196 RESID 60 (Q): HA 4.251 4.251 4.449 -0.198 RESID 60 (Q): CA 56.080 56.080 54.535 1.545 RESID 60 (Q): CB 29.876 29.876 31.813 -1.937 RESID 60 (Q): H 7.877 7.877 8.185 -0.308 RESID 61 (E): N 123.364 123.364 120.678 2.686 RESID 61 (E): HA 5.241 5.241 4.597 0.644 RESID 61 (E): CA 55.012 55.012 56.063 -1.051 RESID 61 (E): CB 32.368 32.368 31.764 0.604 RESID 61 (E): H 8.419 8.419 8.636 -0.217 RESID 62 (N): N 121.499 121.499 122.632 -1.133 RESID 62 (N): HA 5.078 5.078 5.011 0.067 RESID 62 (N): CA 51.617 51.617 52.750 -1.133 RESID 62 (N): CB 40.999 40.999 40.370 0.629 RESID 62 (N): H 9.164 9.164 8.356 0.808 RESID 63 (I): N 125.976 125.976 123.236 2.740 RESID 63 (I): HA 3.979 3.979 4.133 -0.154 RESID 63 (I): CA 61.650 61.650 61.692 -0.042 RESID 63 (I): CB 37.404 37.404 38.545 -1.141 RESID 63 (I): H 9.032 9.032 8.714 0.318 RESID 64 (I): N 130.073 130.073 127.155 2.918 RESID 64 (I): HA 4.139 4.139 4.325 -0.186 RESID 64 (I): CA 60.699 60.699 61.216 -0.517 RESID 64 (I): CB 38.029 38.029 38.556 -0.527 RESID 64 (I): H 8.876 8.876 8.366 0.510 RESID 65 (T): N 116.771 116.771 116.612 0.159 RESID 65 (T): HA 4.349 4.349 4.467 -0.118 RESID 65 (T): CA 60.066 60.066 61.684 -1.618 RESID 65 (T): CB 71.059 71.059 70.874 0.185 RESID 65 (T): H 7.699 7.699 7.630 0.069 RESID 66 (A): N 130.117 130.117 128.901 1.216 RESID 66 (A): HA 3.928 3.928 4.104 -0.176 RESID 66 (A): CA 51.617 51.617 52.369 -0.752 RESID 66 (A): CB 19.653 19.653 19.496 0.157 RESID 66 (A): H 8.579 8.579 8.268 0.311 RESID 67 (G): N 107.619 107.619 107.610 0.009 RESID 67 (G): CA 43.606 43.606 44.023 -0.417 RESID 67 (G): H 8.387 8.387 7.798 0.589 RESID 68 (V): N 123.776 123.776 123.725 0.051 RESID 68 (V): HA 4.124 4.124 4.140 -0.016 RESID 68 (V): CA 60.443 60.443 60.483 -0.040 RESID 68 (V): CB 34.972 34.972 36.323 -1.351 RESID 68 (V): H 8.966 8.966 8.475 0.491 RESID 69 (K): N 125.803 125.803 126.970 -1.167 RESID 69 (K): HA 4.448 4.448 4.363 0.085 RESID 69 (K): CA 57.012 57.012 57.767 -0.754 RESID 69 (K): CB 33.410 33.410 32.318 1.092 RESID 69 (K): H 8.799 8.799 8.800 -0.001 RESID 70 (G): N 108.188 108.188 112.009 -3.821 RESID 70 (G): CA 43.549 43.549 44.225 -0.676 RESID 70 (G): H 8.858 8.858 8.176 0.682 RESID 71 (E): N 123.030 123.030 118.669 4.361 RESID 71 (E): HA 5.059 5.059 4.631 0.428 RESID 71 (E): CA 56.146 56.146 55.632 0.514 RESID 71 (E): CB 36.142 36.142 34.240 1.902 RESID 71 (E): H 9.538 9.538 8.584 0.954 RESID 72 (R): N 126.426 126.426 123.436 2.990 RESID 72 (R): HA 5.059 5.059 4.861 0.198 RESID 72 (R): CA 54.001 54.001 54.835 -0.834 RESID 72 (R): CB 33.500 33.500 33.711 -0.211 RESID 72 (R): H 9.191 9.191 8.433 0.758 RESID 73 (T): N 120.983 120.983 125.557 -4.574 RESID 73 (T): HA 4.522 4.522 4.489 0.033 RESID 73 (T): CA 60.953 60.953 64.121 -3.168 RESID 73 (T): CB 68.412 68.412 69.389 -0.977 RESID 73 (T): H 9.249 9.249 8.648 0.601 RESID 74 (H): N 125.685 125.685 126.144 -0.459 RESID 74 (H): HA 5.153 5.153 4.496 0.657 RESID 74 (H): CA 54.487 54.487 55.410 -0.923 RESID 74 (H): CB 32.997 32.997 31.329 1.668 RESID 74 (H): H 9.056 9.056 8.865 0.191 RESID 75 (Y): N 123.688 123.688 125.234 -1.546 RESID 75 (Y): HA 4.868 4.868 4.865 0.003 RESID 75 (Y): CA 56.499 56.499 54.641 1.858 RESID 75 (Y): CB 38.425 38.425 36.369 2.056 RESID 75 (Y): H 8.945 8.945 7.677 1.268 RESID 76 (I): N 125.717 125.717 124.536 1.181 RESID 76 (I): HA 4.800 4.800 4.196 0.604 RESID 76 (I): CA 58.787 58.787 60.956 -2.169 RESID 76 (I): CB 42.034 42.034 39.654 2.381 RESID 76 (I): H 9.079 9.079 8.255 0.824 RESID 77 (S): N 120.473 120.473 117.388 3.085 RESID 77 (S): HA 5.183 5.183 4.765 0.418 RESID 77 (S): CA 55.930 55.930 57.718 -1.788 RESID 77 (S): CB 63.118 63.118 63.998 -0.880 RESID 77 (S): H 9.047 9.047 8.154 0.893 RESID 78 (V): N 128.488 128.488 127.922 0.566 RESID 78 (V): HA 4.729 4.729 4.044 0.685 RESID 78 (V): CA 60.517 60.517 63.074 -2.557 RESID 78 (V): CB 33.685 33.685 31.656 2.029 RESID 78 (V): H 9.301 9.301 8.175 1.126 RESID 79 (L): N 129.698 129.698 131.649 -1.951 RESID 79 (L): HA 4.783 4.783 4.728 0.055 RESID 79 (L): CA 53.873 53.873 53.618 0.255 RESID 79 (L): CB 45.605 45.605 43.134 2.471 RESID 79 (L): H 8.553 8.553 8.111 0.442 RESID 80 (T): N 123.276 123.276 117.541 5.735 RESID 80 (T): HA 5.096 5.096 4.849 0.247 RESID 80 (T): CA 60.231 60.231 61.312 -1.081 RESID 80 (T): CB 68.171 68.171 69.698 -1.527 RESID 80 (T): H 8.754 8.754 8.629 0.125 RESID 81 (E): N 125.405 125.405 127.620 -2.215 RESID 81 (E): HA 4.530 4.530 4.455 0.075 RESID 81 (E): CA 55.372 55.372 55.644 -0.272 RESID 81 (E): CB 32.374 32.374 30.443 1.931 RESID 81 (E): H 8.615 8.615 8.317 0.298 RESID 82 (N): N 124.375 124.375 122.192 2.183 RESID 82 (N): HA 4.360 4.360 4.488 -0.128 RESID 82 (N): CA 54.328 54.328 53.631 0.697 RESID 82 (N): CB 37.432 37.432 37.574 -0.142 RESID 82 (N): H 9.559 9.559 8.909 0.650 RESID 83 (G): N 103.733 103.733 105.308 -1.575 RESID 83 (G): CA 45.359 45.359 44.724 0.635 RESID 83 (G): H 8.626 8.626 8.079 0.547 RESID 84 (K): N 121.407 121.407 120.314 1.093 RESID 84 (K): HA 4.698 4.698 4.552 0.146 RESID 84 (K): CA 55.182 55.182 55.737 -0.555 RESID 84 (K): CB 34.807 34.807 34.768 0.039 RESID 84 (K): H 7.813 7.813 7.936 -0.123 RESID 85 (T): N 121.799 121.799 123.620 -1.821 RESID 85 (T): HA 5.194 5.194 4.732 0.462 RESID 85 (T): CA 60.472 60.472 62.015 -1.543 RESID 85 (T): CB 69.134 69.134 69.417 -0.283 RESID 85 (T): H 8.796 8.796 8.489 0.307 RESID 86 (T): N 122.071 122.071 122.210 -0.139 RESID 86 (T): HA 4.535 4.535 4.540 -0.005 RESID 86 (T): CA 59.990 59.990 61.229 -1.239 RESID 86 (T): CB 69.856 69.856 70.285 -0.429 RESID 86 (T): H 9.134 9.134 8.253 0.881 RESID 87 (E): N 126.429 126.429 124.504 1.925 RESID 87 (E): HA 5.030 5.030 4.610 0.420 RESID 87 (E): CA 55.029 55.029 55.962 -0.933 RESID 87 (E): CB 31.746 31.746 30.270 1.476 RESID 87 (E): H 8.905 8.905 8.652 0.253 RESID 88 (T): N 120.353 120.353 122.125 -1.772 RESID 88 (T): HA 4.450 4.450 4.613 -0.163 RESID 88 (T): CA 60.472 60.472 61.383 -0.911 RESID 88 (T): CB 70.646 70.646 69.818 0.828 RESID 88 (T): H 9.016 9.016 8.236 0.780 RESID 89 (V): N 128.484 128.484 124.689 3.795 RESID 89 (V): HA 3.978 3.978 3.924 0.054 RESID 89 (V): CA 62.471 62.471 63.583 -1.112 RESID 89 (V): CB 31.216 31.216 31.679 -0.463 RESID 89 (V): H 9.054 9.054 8.743 0.311 RESID 90 (L): N 130.587 130.587 129.452 1.135 RESID 90 (L): HA 4.325 4.325 4.775 -0.450 RESID 90 (L): CA 56.129 56.129 55.395 0.734 RESID 90 (L): CB 42.958 42.958 43.570 -0.612 RESID 90 (L): H 9.426 9.426 8.523 0.903 RESID 91 (D): N 114.928 114.928 116.292 -1.364 RESID 91 (D): HA 4.846 4.846 4.700 0.146 RESID 91 (D): CA 53.688 53.688 53.975 -0.287 RESID 91 (D): CB 43.521 43.521 44.069 -0.548 RESID 91 (D): H 7.924 7.924 7.953 -0.029 RESID 92 (S): N 117.203 117.203 116.832 0.371 RESID 92 (S): HA 5.519 5.519 2.727 2.792 RESID 92 (S): CA 56.622 56.622 56.617 0.005 RESID 92 (S): CB 63.359 63.359 65.321 -1.962 RESID 92 (S): H 8.376 8.376 7.969 0.407 RESID 93 (Q): N 122.058 122.058 119.583 2.475 RESID 93 (Q): HA 4.731 4.731 4.644 0.087 RESID 93 (Q): CA 54.781 54.781 53.803 0.978 RESID 93 (Q): CB 33.312 33.312 31.465 1.847 RESID 93 (Q): H 9.005 9.005 8.230 0.775 RESID 94 (V): N 125.231 125.231 121.421 3.810 RESID 94 (V): HA 4.233 4.233 4.163 0.070 RESID 94 (V): CA 63.282 63.282 62.246 1.036 RESID 94 (V): CB 30.906 30.906 31.938 -1.032 RESID 94 (V): H 9.085 9.085 8.551 0.534 RESID 95 (T): N 121.170 121.170 121.792 -0.622 RESID 95 (T): HA 4.384 4.384 4.567 -0.183 RESID 95 (T): CA 60.953 60.953 61.304 -0.351 RESID 95 (T): CB 68.653 68.653 67.992 0.661 RESID 95 (T): H 8.521 8.521 8.234 0.287 RESID 96 (K): N 123.236 123.236 122.928 0.308 RESID 96 (K): HA 4.418 4.418 4.074 0.344 RESID 96 (K): CA 56.418 56.418 56.521 -0.103 RESID 96 (K): CB 35.690 35.690 32.050 3.640 RESID 96 (K): H 7.912 7.912 8.277 -0.365 RESID 97 (E): N 125.835 125.835 118.342 7.493 RESID 97 (E): HA 4.151 4.151 4.054 0.097 RESID 97 (E): CA 56.412 56.412 57.153 -0.741 RESID 97 (E): CB 29.948 29.948 29.750 0.198 RESID 97 (E): H 8.665 8.665 8.296 0.369 RESID 98 (V): N 122.204 122.204 123.623 -1.419 RESID 98 (V): HA 3.915 3.915 4.178 -0.263 RESID 98 (V): CA 60.208 60.208 62.445 -2.237 RESID 98 (V): CB 33.692 33.692 32.626 1.066 RESID 98 (V): H 8.339 8.339 8.153 0.186 RESID 99 (I): N 127.874 127.874 130.018 -2.144 RESID 99 (I): HA 4.197 4.197 3.982 0.215 RESID 99 (I): CA 60.606 60.606 60.328 0.278 RESID 99 (I): CB 39.186 39.186 36.240 2.946 RESID 99 (I): H 8.608 8.608 8.185 0.423 RESID 100 (N): N 123.343 123.343 127.541 -4.198 RESID 100 (N): HA 4.914 4.914 4.893 0.021 RESID 100 (N): CA 53.704 53.704 52.050 1.653 RESID 100 (N): CB 37.731 37.731 39.353 -1.622 RESID 100 (N): H 8.446 8.446 8.517 -0.071 RESID 101 (Q): N 120.980 120.980 122.359 -1.379 RESID 101 (Q): HA 4.325 4.325 4.511 -0.186 RESID 101 (Q): CA 54.659 54.659 56.162 -1.503 RESID 101 (Q): CB 31.616 31.616 29.291 2.325 RESID 101 (Q): H 8.254 8.254 8.703 -0.449 RESID 102 (V): N 127.057 127.057 122.247 4.810 RESID 102 (V): HA 4.965 4.965 4.462 0.503 RESID 102 (V): CA 60.264 60.264 60.264 -0.000 RESID 102 (V): CB 33.626 33.626 32.350 1.276 RESID 102 (V): H 8.742 8.742 8.177 0.565 RESID 103 (V): N 127.794 127.794 127.116 0.678 RESID 103 (V): HA 4.812 4.812 4.621 0.191 RESID 103 (V): CA 58.547 58.547 59.896 -1.349 RESID 103 (V): CB 35.718 35.718 33.669 2.049 RESID 103 (V): H 9.160 9.160 7.764 1.396 RESID 104 (E): N 125.160 125.160 129.532 -4.372 RESID 104 (E): HA 5.513 5.513 4.616 0.897 RESID 104 (E): CA 53.721 53.721 55.641 -1.920 RESID 104 (E): CB 32.383 32.383 29.859 2.524 RESID 104 (E): H 9.085 9.085 8.145 0.940 RESID 105 (V): N 117.602 117.602 126.466 -8.864 RESID 105 (V): HA 5.241 5.241 4.731 0.509 RESID 105 (V): CA 57.055 57.055 59.527 -2.472 RESID 105 (V): CB 35.204 35.204 34.728 0.476 RESID 105 (V): H 8.536 8.536 8.709 -0.173 RESID 106 (G): N 111.023 111.023 115.940 -4.917 RESID 106 (G): CA 46.117 46.117 44.834 1.283 RESID 106 (G): H 8.635 8.635 8.108 0.527 RESID 107 (A): N 127.369 127.369 126.411 0.958 RESID 107 (A): HA 4.515 4.515 4.845 -0.330 RESID 107 (A): CA 50.477 50.477 48.853 1.624 RESID 107 (A): CB 19.924 19.924 20.010 -0.086 RESID 107 (A): H 7.929 7.929 7.673 0.256 RESID 108 (P): HA 4.494 4.494 4.530 -0.036 RESID 108 (P): CA 61.698 61.698 62.897 -1.199 RESID 108 (P): CB 31.900 31.900 32.368 -0.468 RESID 109 (V): N 119.821 119.821 114.497 5.324 RESID 109 (V): HA 4.092 4.092 4.096 -0.004 RESID 109 (V): CA 60.949 60.949 63.647 -2.698 RESID 109 (V): CB 32.389 32.389 31.619 0.770 RESID 109 (V): H 8.303 8.303 8.011 0.292 RESID 110 (T): N 118.171 118.171 114.659 3.512 RESID 110 (T): HA 4.338 4.338 4.201 0.137 RESID 110 (T): CA 59.028 59.028 64.214 -5.186 RESID 110 (T): CB 67.676 67.676 68.725 -1.049 RESID 110 (T): H 8.209 8.209 8.246 -0.037 N HA C CA CB H RESID 10 (S): ----- -0.015 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.431 -1.073 ----- RESID 12 (G): 0.244 ----- ----- 0.221 ----- 0.179 RESID 13 (L): 2.354 -0.453 ----- 0.576 -0.832 -0.030 RESID 14 (V): 7.450 ----- ----- ----- ----- 0.577 RESID 16 (R): 3.153 0.060 ----- -0.435 0.565 -0.053 RESID 20 (M): ----- -0.024 ----- -1.698 -1.636 ----- RESID 21 (S): 5.027 -0.203 ----- -1.032 -1.866 0.529 RESID 22 (L): 2.491 0.292 ----- 0.291 0.114 -0.068 RESID 23 (D): 3.026 -0.095 ----- 1.381 -0.262 0.133 RESID 24 (E): -0.740 0.407 ----- -0.461 0.011 -0.047 RESID 25 (N): -4.237 -0.171 ----- 0.350 0.449 -0.218 RESID 26 (E): 3.055 0.322 ----- -0.781 0.689 0.089 RESID 27 (V): 3.365 0.269 ----- -0.353 0.923 -0.072 RESID 28 (A): 2.328 0.180 ----- -0.349 1.098 0.095 RESID 29 (A): -0.503 -0.037 ----- 0.798 0.753 -0.212 RESID 30 (N): 0.983 0.111 ----- -0.404 0.013 0.126 RESID 31 (V): 1.528 -0.414 ----- -0.864 -0.474 0.018 RESID 32 (E): 3.150 -0.028 ----- -0.697 0.720 -0.327 RESID 33 (T): 3.620 0.326 ----- -1.933 0.235 0.254 RESID 34 (R): 6.412 0.588 ----- -2.690 1.664 0.335 RESID 35 (P): ----- 0.272 ----- -2.158 -0.103 ----- RESID 36 (E): 4.563 0.053 ----- -0.310 0.389 0.498 RESID 37 (L): 0.125 0.773 ----- -0.712 0.634 -0.230 RESID 38 (I): -3.037 0.352 ----- -2.348 2.300 0.819 RESID 39 (T): -1.938 0.577 ----- -3.566 -0.424 -0.099 RESID 40 (R): -3.750 0.041 ----- 0.747 2.074 -0.660 RESID 41 (T): -4.135 0.516 ----- -2.675 0.598 -0.063 RESID 42 (E): -6.104 0.208 ----- -0.338 2.842 0.848 RESID 43 (E): 0.474 0.454 ----- -0.861 2.964 0.131 RESID 44 (I): -3.881 0.186 ----- -2.850 2.530 -0.006 RESID 45 (P): ----- -0.386 ----- -0.041 -0.132 ----- RESID 46 (F): -2.196 0.070 ----- -1.711 1.106 -0.970 RESID 47 (E): 1.445 0.100 ----- -1.279 -0.957 -0.471 RESID 48 (V): -2.164 0.552 ----- -1.335 0.053 0.116 RESID 49 (I): 7.463 -0.295 ----- 0.159 -1.943 0.736 RESID 50 (K): 2.366 0.569 ----- -0.178 1.647 0.123 RESID 51 (K): -1.507 -0.015 ----- -1.435 -0.533 1.033 RESID 52 (E): 1.886 -0.742 ----- 1.083 -0.072 0.139 RESID 53 (N): -1.066 0.064 ----- -0.107 -0.290 0.491 RESID 54 (P): ----- -0.157 ----- -1.553 0.124 ----- RESID 55 (N): -0.905 0.189 ----- -0.657 0.643 0.002 RESID 56 (L): 1.998 0.345 ----- -2.076 1.243 -0.184 RESID 57 (P): ----- -0.121 ----- -0.953 2.577 ----- RESID 58 (A): 2.090 -0.106 ----- 0.898 0.892 0.587 RESID 59 (G): 1.530 ----- ----- -0.442 ----- 0.458 RESID 60 (Q): 3.196 -0.198 ----- 1.545 -1.937 -0.308 RESID 61 (E): 2.686 0.644 ----- -1.051 0.604 -0.217 RESID 62 (N): -1.133 0.067 ----- -1.133 0.629 0.808 RESID 63 (I): 2.740 -0.154 ----- -0.042 -1.141 0.318 RESID 64 (I): 2.918 -0.186 ----- -0.517 -0.527 0.510 RESID 65 (T): 0.159 -0.118 ----- -1.618 0.185 0.069 RESID 66 (A): 1.216 -0.176 ----- -0.752 0.157 0.311 RESID 67 (G): 0.009 ----- ----- -0.417 ----- 0.589 RESID 68 (V): 0.051 -0.016 ----- -0.040 -1.351 0.491 RESID 69 (K): -1.167 0.085 ----- -0.754 1.092 -0.001 RESID 70 (G): -3.821 ----- ----- -0.676 ----- 0.682 RESID 71 (E): 4.361 0.428 ----- 0.514 1.902 0.954 RESID 72 (R): 2.990 0.198 ----- -0.834 -0.211 0.758 RESID 73 (T): -4.574 0.033 ----- -3.168 -0.977 0.601 RESID 74 (H): -0.459 0.657 ----- -0.923 1.668 0.191 RESID 75 (Y): -1.546 0.003 ----- 1.858 2.056 1.268 RESID 76 (I): 1.181 0.604 ----- -2.169 2.381 0.824 RESID 77 (S): 3.085 0.418 ----- -1.788 -0.880 0.893 RESID 78 (V): 0.566 0.685 ----- -2.557 2.029 1.126 RESID 79 (L): -1.951 0.055 ----- 0.255 2.471 0.442 RESID 80 (T): 5.735 0.247 ----- -1.081 -1.527 0.125 RESID 81 (E): -2.215 0.075 ----- -0.272 1.931 0.298 RESID 82 (N): 2.183 -0.128 ----- 0.697 -0.142 0.650 RESID 83 (G): -1.575 ----- ----- 0.635 ----- 0.547 RESID 84 (K): 1.093 0.146 ----- -0.555 0.039 -0.123 RESID 85 (T): -1.821 0.462 ----- -1.543 -0.283 0.307 RESID 86 (T): -0.139 -0.005 ----- -1.239 -0.429 0.881 RESID 87 (E): 1.925 0.420 ----- -0.933 1.476 0.253 RESID 88 (T): -1.772 -0.163 ----- -0.911 0.828 0.780 RESID 89 (V): 3.795 0.054 ----- -1.112 -0.463 0.311 RESID 90 (L): 1.135 -0.450 ----- 0.734 -0.612 0.903 RESID 91 (D): -1.364 0.146 ----- -0.287 -0.548 -0.029 RESID 92 (S): 0.371 2.792 ----- 0.005 -1.962 0.407 RESID 93 (Q): 2.475 0.087 ----- 0.978 1.847 0.775 RESID 94 (V): 3.810 0.070 ----- 1.036 -1.032 0.534 RESID 95 (T): -0.622 -0.183 ----- -0.351 0.661 0.287 RESID 96 (K): 0.308 0.344 ----- -0.103 3.640 -0.365 RESID 97 (E): 7.493 0.097 ----- -0.741 0.198 0.369 RESID 98 (V): -1.419 -0.263 ----- -2.237 1.066 0.186 RESID 99 (I): -2.144 0.215 ----- 0.278 2.946 0.423 RESID 100 (N): -4.198 0.021 ----- 1.653 -1.622 -0.071 RESID 101 (Q): -1.379 -0.186 ----- -1.503 2.325 -0.449 RESID 102 (V): 4.810 0.503 ----- -0.000 1.276 0.565 RESID 103 (V): 0.678 0.191 ----- -1.349 2.049 1.396 RESID 104 (E): -4.372 0.897 ----- -1.920 2.524 0.940 RESID 105 (V): -8.864 0.509 ----- -2.472 0.476 -0.173 RESID 106 (G): -4.917 ----- ----- 1.283 ----- 0.527 RESID 107 (A): 0.958 -0.330 ----- 1.624 -0.086 0.256 RESID 108 (P): ----- -0.036 ----- -1.199 -0.468 ----- RESID 109 (V): 5.324 -0.004 ----- -2.698 0.770 0.292 RESID 110 (T): 3.512 0.137 ----- -5.186 -1.049 -0.037 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 90 Average Difference: -0.633 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 101 Average Difference: -0.113 +/- 0.454 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: 1.426 ppm Count: 95 Average Difference: 0.697 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 89 Average Difference: -0.463 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 90 Average Difference: -0.287 +/- 0.437 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 109.905 0.498 RESID 2 (G): H 8.459 8.459 8.709 -0.250 RESID 10 (S): HA 4.435 4.435 4.059 0.376 RESID 11 (S): CA 57.649 57.649 57.941 -0.292 RESID 11 (S): CB 62.672 62.672 64.188 -1.516 RESID 12 (G): N 110.471 110.471 109.414 1.057 RESID 12 (G): CA 45.312 45.312 44.570 0.742 RESID 12 (G): H 8.365 8.365 8.583 -0.218 RESID 13 (L): N 121.432 121.432 121.328 0.104 RESID 13 (L): HA 4.327 4.327 4.475 -0.148 RESID 13 (L): CA 55.573 55.573 55.325 0.248 RESID 13 (L): CB 42.428 42.428 42.567 -0.139 RESID 13 (L): H 8.024 8.024 8.077 -0.053 RESID 14 (V): N 122.309 122.309 119.592 2.717 RESID 14 (V): H 8.062 8.062 7.885 0.177 RESID 16 (R): N 121.951 121.951 123.107 -1.156 RESID 16 (R): HA 4.312 4.312 3.935 0.377 RESID 16 (R): CA 56.102 56.102 56.701 -0.599 RESID 16 (R): CB 30.891 30.891 28.779 2.111 RESID 16 (R): H 8.465 8.465 8.369 0.096 RESID 20 (M): HA 4.435 4.435 4.489 -0.054 RESID 20 (M): CA 55.500 55.500 54.957 0.543 RESID 20 (M): CB 32.070 32.070 34.056 -1.986 RESID 21 (S): N 117.005 117.005 118.442 -1.437 RESID 21 (S): HA 4.435 4.435 4.404 0.031 RESID 21 (S): CA 57.066 57.066 58.789 -1.724 RESID 21 (S): CB 62.566 62.566 63.758 -1.192 RESID 21 (S): H 8.332 8.332 8.388 -0.056 RESID 22 (L): N 124.083 124.083 123.113 0.970 RESID 22 (L): HA 4.348 4.348 4.243 0.105 RESID 22 (L): CA 55.471 55.471 55.981 -0.510 RESID 22 (L): CB 42.322 42.322 42.515 -0.193 RESID 22 (L): H 8.340 8.340 7.811 0.529 RESID 23 (D): N 120.867 120.867 118.393 2.474 RESID 23 (D): HA 4.566 4.566 4.730 -0.164 RESID 23 (D): CA 54.687 54.687 53.385 1.302 RESID 23 (D): CB 41.553 41.553 41.769 -0.216 RESID 23 (D): H 8.312 8.312 8.264 0.048 RESID 24 (E): N 121.470 121.470 120.223 1.247 RESID 24 (E): HA 4.566 4.566 4.200 0.366 RESID 24 (E): CA 56.921 56.921 56.784 0.137 RESID 24 (E): CB 30.015 30.015 29.680 0.334 RESID 24 (E): H 8.411 8.411 8.358 0.053 RESID 25 (N): N 118.582 118.582 120.628 -2.046 RESID 25 (N): HA 4.707 4.707 4.900 -0.193 RESID 25 (N): CA 53.593 53.593 52.239 1.354 RESID 25 (N): CB 39.188 39.188 39.932 -0.744 RESID 25 (N): H 8.436 8.436 8.302 0.134 RESID 26 (E): N 121.262 121.262 118.801 2.461 RESID 26 (E): HA 4.247 4.247 4.451 -0.204 RESID 26 (E): CA 56.310 56.310 55.636 0.674 RESID 26 (E): CB 30.342 30.342 30.519 -0.177 RESID 26 (E): H 8.196 8.196 8.272 -0.076 RESID 27 (V): N 121.381 121.381 121.102 0.279 RESID 27 (V): HA 4.036 4.036 4.118 -0.082 RESID 27 (V): CA 62.396 62.396 63.358 -0.962 RESID 27 (V): CB 32.770 32.770 33.584 -0.814 RESID 27 (V): H 8.092 8.092 8.604 -0.512 RESID 28 (A): N 127.549 127.549 128.926 -1.377 RESID 28 (A): HA 4.300 4.300 4.292 0.008 RESID 28 (A): CA 52.388 52.388 52.857 -0.469 RESID 28 (A): CB 20.383 20.383 18.754 1.629 RESID 28 (A): H 8.280 8.280 8.565 -0.285 RESID 29 (A): N 122.963 122.963 120.531 2.432 RESID 29 (A): HA 4.257 4.257 4.147 0.110 RESID 29 (A): CA 52.737 52.737 52.372 0.365 RESID 29 (A): CB 20.585 20.585 18.712 1.873 RESID 29 (A): H 8.182 8.182 8.066 0.116 RESID 30 (N): N 117.863 117.863 116.187 1.676 RESID 30 (N): HA 4.697 4.697 4.775 -0.078 RESID 30 (N): CA 53.107 53.107 52.562 0.545 RESID 30 (N): CB 38.876 38.876 39.332 -0.456 RESID 30 (N): H 8.323 8.323 8.433 -0.110 RESID 31 (V): N 120.074 120.074 118.920 1.154 RESID 31 (V): HA 4.131 4.131 4.510 -0.379 RESID 31 (V): CA 60.983 60.983 61.362 -0.379 RESID 31 (V): CB 32.827 32.827 34.056 -1.229 RESID 31 (V): H 8.041 8.041 7.959 0.082 RESID 32 (E): N 124.378 124.378 119.815 4.563 RESID 32 (E): HA 4.339 4.339 4.618 -0.279 RESID 32 (E): CA 56.728 56.728 56.054 0.674 RESID 32 (E): CB 30.439 30.439 30.847 -0.408 RESID 32 (E): H 8.487 8.487 8.800 -0.313 RESID 33 (T): N 116.772 116.772 113.902 2.870 RESID 33 (T): HA 4.312 4.312 4.475 -0.163 RESID 33 (T): CA 60.472 60.472 62.622 -2.150 RESID 33 (T): CB 68.412 68.412 70.236 -1.824 RESID 33 (T): H 8.224 8.224 7.973 0.251 RESID 34 (R): N 124.955 124.955 121.483 3.472 RESID 34 (R): HA 4.732 4.732 4.556 0.175 RESID 34 (R): CA 53.635 53.635 53.746 -0.111 RESID 34 (R): CB 30.581 30.581 31.835 -1.254 RESID 34 (R): H 8.438 8.438 7.719 0.719 RESID 35 (P): HA 4.667 4.667 4.498 0.169 RESID 35 (P): CA 61.995 61.995 62.877 -0.882 RESID 35 (P): CB 32.459 32.459 32.355 0.104 RESID 36 (E): N 121.398 121.398 118.435 2.963 RESID 36 (E): HA 4.509 4.509 4.458 0.051 RESID 36 (E): CA 55.563 55.563 55.461 0.102 RESID 36 (E): CB 31.628 31.628 30.561 1.067 RESID 36 (E): H 8.663 8.663 8.521 0.142 RESID 37 (L): N 125.233 125.233 120.211 5.022 RESID 37 (L): HA 5.240 5.240 4.577 0.663 RESID 37 (L): CA 54.120 54.120 54.046 0.074 RESID 37 (L): CB 42.407 42.407 42.651 -0.244 RESID 37 (L): H 8.352 8.352 8.296 0.056 RESID 38 (I): N 121.904 121.904 126.794 -4.890 RESID 38 (I): HA 4.775 4.775 4.402 0.373 RESID 38 (I): CA 58.065 58.065 58.680 -0.615 RESID 38 (I): CB 41.790 41.790 41.706 0.084 RESID 38 (I): H 9.224 9.224 8.569 0.655 RESID 39 (T): N 111.692 111.692 113.974 -2.282 RESID 39 (T): HA 5.443 5.443 4.953 0.490 RESID 39 (T): CA 57.825 57.825 61.039 -3.214 RESID 39 (T): CB 70.337 70.337 70.775 -0.438 RESID 39 (T): H 8.077 8.077 8.203 -0.126 RESID 40 (R): N 121.666 121.666 123.329 -1.663 RESID 40 (R): HA 4.707 4.707 4.575 0.132 RESID 40 (R): CA 55.674 55.674 56.219 -0.545 RESID 40 (R): CB 34.932 34.932 33.135 1.797 RESID 40 (R): H 8.558 8.558 9.005 -0.447 RESID 41 (T): N 115.335 115.335 121.763 -6.428 RESID 41 (T): HA 5.345 5.345 4.853 0.492 RESID 41 (T): CA 59.028 59.028 61.821 -2.793 RESID 41 (T): CB 70.332 70.332 69.904 0.428 RESID 41 (T): H 8.532 8.532 8.703 -0.171 RESID 42 (E): N 122.278 122.278 127.828 -5.550 RESID 42 (E): HA 4.705 4.705 4.510 0.195 RESID 42 (E): CA 54.318 54.318 53.831 0.487 RESID 42 (E): CB 33.984 33.984 30.926 3.058 RESID 42 (E): H 9.049 9.049 8.202 0.847 RESID 43 (E): N 122.782 122.782 122.657 0.125 RESID 43 (E): HA 4.659 4.659 4.183 0.476 RESID 43 (E): CA 56.074 56.074 56.691 -0.617 RESID 43 (E): CB 31.559 31.559 29.248 2.311 RESID 43 (E): H 8.722 8.722 8.605 0.117 RESID 44 (I): N 123.255 123.255 128.554 -5.299 RESID 44 (I): HA 4.557 4.557 4.357 0.200 RESID 44 (I): CA 55.622 55.622 58.361 -2.739 RESID 44 (I): CB 40.902 40.902 38.317 2.585 RESID 44 (I): H 7.740 7.740 7.806 -0.066 RESID 45 (P): HA 4.177 4.177 4.513 -0.336 RESID 45 (P): CA 61.978 61.978 62.336 -0.358 RESID 45 (P): CB 32.314 32.314 32.532 -0.218 RESID 46 (F): N 114.670 114.670 118.421 -3.751 RESID 46 (F): HA 4.913 4.913 4.776 0.137 RESID 46 (F): CA 54.749 54.749 56.299 -1.550 RESID 46 (F): CB 42.057 42.057 40.940 1.117 RESID 46 (F): H 6.912 6.912 7.820 -0.908 RESID 47 (E): N 120.217 120.217 120.034 0.183 RESID 47 (E): HA 4.600 4.600 4.458 0.142 RESID 47 (E): CA 54.771 54.771 55.330 -0.559 RESID 47 (E): CB 32.338 32.338 31.962 0.376 RESID 47 (E): H 8.271 8.271 8.612 -0.341 RESID 48 (V): N 121.331 121.331 122.921 -1.590 RESID 48 (V): HA 4.734 4.734 4.327 0.407 RESID 48 (V): CA 61.472 61.472 62.523 -1.051 RESID 48 (V): CB 32.699 32.699 32.351 0.348 RESID 48 (V): H 8.625 8.625 8.390 0.235 RESID 49 (I): N 132.310 132.310 125.331 6.979 RESID 49 (I): HA 4.205 4.205 4.429 -0.224 RESID 49 (I): CA 58.886 58.886 58.992 -0.106 RESID 49 (I): CB 39.037 39.037 40.373 -1.336 RESID 49 (I): H 9.505 9.505 8.217 1.288 RESID 50 (K): N 125.764 125.764 123.635 2.129 RESID 50 (K): HA 5.284 5.284 4.611 0.673 RESID 50 (K): CA 54.802 54.802 55.326 -0.524 RESID 50 (K): CB 34.186 34.186 33.070 1.116 RESID 50 (K): H 8.507 8.507 8.434 0.073 RESID 51 (K): N 124.935 124.935 126.176 -1.241 RESID 51 (K): HA 4.608 4.608 4.529 0.079 RESID 51 (K): CA 54.006 54.006 55.397 -1.391 RESID 51 (K): CB 34.756 34.756 35.053 -0.297 RESID 51 (K): H 9.066 9.066 8.108 0.958 RESID 52 (E): N 124.186 124.186 124.646 -0.460 RESID 52 (E): HA 4.621 4.621 4.685 -0.064 RESID 52 (E): CA 55.931 55.931 56.263 -0.332 RESID 52 (E): CB 31.036 31.036 29.934 1.102 RESID 52 (E): H 8.777 8.777 8.695 0.082 RESID 53 (N): N 121.687 121.687 125.111 -3.424 RESID 53 (N): HA 5.240 5.240 5.099 0.141 RESID 53 (N): CA 49.409 49.409 50.141 -0.732 RESID 53 (N): CB 40.473 40.473 38.881 1.592 RESID 53 (N): H 8.890 8.890 8.294 0.596 RESID 54 (P): HA 4.587 4.587 4.432 0.155 RESID 54 (P): CA 62.650 62.650 64.310 -1.660 RESID 54 (P): CB 32.219 32.219 31.741 0.478 RESID 55 (N): N 115.629 115.629 116.098 -0.469 RESID 55 (N): HA 4.695 4.695 4.557 0.138 RESID 55 (N): CA 53.685 53.685 54.307 -0.622 RESID 55 (N): CB 39.137 39.137 38.485 0.652 RESID 55 (N): H 8.422 8.422 8.371 0.051 RESID 56 (L): N 121.277 121.277 119.426 1.851 RESID 56 (L): HA 4.686 4.686 4.559 0.127 RESID 56 (L): CA 52.145 52.145 53.180 -1.035 RESID 56 (L): CB 42.456 42.456 41.553 0.903 RESID 56 (L): H 7.278 7.278 7.343 -0.065 RESID 57 (P): HA 4.298 4.298 4.452 -0.154 RESID 57 (P): CA 61.332 61.332 62.121 -0.789 RESID 57 (P): CB 32.232 32.232 29.533 2.699 RESID 58 (A): N 123.896 123.896 120.745 3.151 RESID 58 (A): HA 3.892 3.892 3.980 -0.088 RESID 58 (A): CA 53.559 53.559 52.715 0.844 RESID 58 (A): CB 19.480 19.480 18.726 0.754 RESID 58 (A): H 8.263 8.263 7.465 0.798 RESID 59 (G): N 110.843 110.843 107.577 3.266 RESID 59 (G): CA 45.339 45.339 45.676 -0.337 RESID 59 (G): H 8.755 8.755 8.480 0.275 RESID 60 (Q): N 121.444 121.444 119.336 2.108 RESID 60 (Q): HA 4.251 4.251 4.345 -0.094 RESID 60 (Q): CA 56.080 56.080 55.145 0.935 RESID 60 (Q): CB 29.876 29.876 29.431 0.445 RESID 60 (Q): H 7.877 7.877 7.791 0.086 RESID 61 (E): N 123.364 123.364 128.019 -4.655 RESID 61 (E): HA 5.241 5.241 5.102 0.139 RESID 61 (E): CA 55.012 55.012 55.220 -0.208 RESID 61 (E): CB 32.368 32.368 32.176 0.192 RESID 61 (E): H 8.419 8.419 8.661 -0.242 RESID 62 (N): N 121.499 121.499 121.814 -0.315 RESID 62 (N): HA 5.078 5.078 4.922 0.156 RESID 62 (N): CA 51.617 51.617 52.133 -0.515 RESID 62 (N): CB 40.999 40.999 40.608 0.391 RESID 62 (N): H 9.164 9.164 8.353 0.811 RESID 63 (I): N 125.976 125.976 120.334 5.642 RESID 63 (I): HA 3.979 3.979 4.679 -0.700 RESID 63 (I): CA 61.650 61.650 59.658 1.992 RESID 63 (I): CB 37.404 37.404 37.839 -0.435 RESID 63 (I): H 9.032 9.032 8.522 0.510 RESID 64 (I): N 130.073 130.073 127.713 2.360 RESID 64 (I): HA 4.139 4.139 4.003 0.136 RESID 64 (I): CA 60.699 60.699 62.300 -1.601 RESID 64 (I): CB 38.029 38.029 37.972 0.057 RESID 64 (I): H 8.876 8.876 8.871 0.005 RESID 65 (T): N 116.771 116.771 114.299 2.472 RESID 65 (T): HA 4.349 4.349 4.410 -0.061 RESID 65 (T): CA 60.066 60.066 61.814 -1.748 RESID 65 (T): CB 71.059 71.059 70.350 0.709 RESID 65 (T): H 7.699 7.699 7.427 0.272 RESID 66 (A): N 130.117 130.117 128.601 1.516 RESID 66 (A): HA 3.928 3.928 4.136 -0.208 RESID 66 (A): CA 51.617 51.617 52.486 -0.869 RESID 66 (A): CB 19.653 19.653 19.505 0.148 RESID 66 (A): H 8.579 8.579 8.361 0.218 RESID 67 (G): N 107.619 107.619 108.037 -0.418 RESID 67 (G): CA 43.606 43.606 44.043 -0.437 RESID 67 (G): H 8.387 8.387 8.155 0.232 RESID 68 (V): N 123.776 123.776 123.854 -0.078 RESID 68 (V): HA 4.124 4.124 4.085 0.039 RESID 68 (V): CA 60.443 60.443 59.696 0.747 RESID 68 (V): CB 34.972 34.972 35.541 -0.569 RESID 68 (V): H 8.966 8.966 8.173 0.793 RESID 69 (K): N 125.803 125.803 125.289 0.514 RESID 69 (K): HA 4.448 4.448 4.416 0.032 RESID 69 (K): CA 57.012 57.012 57.728 -0.716 RESID 69 (K): CB 33.410 33.410 32.286 1.124 RESID 69 (K): H 8.799 8.799 8.829 -0.030 RESID 70 (G): N 108.188 108.188 113.648 -5.460 RESID 70 (G): CA 43.549 43.549 44.417 -0.868 RESID 70 (G): H 8.858 8.858 8.238 0.620 RESID 71 (E): N 123.030 123.030 118.812 4.218 RESID 71 (E): HA 5.059 5.059 4.536 0.523 RESID 71 (E): CA 56.146 56.146 56.152 -0.006 RESID 71 (E): CB 36.142 36.142 33.171 2.971 RESID 71 (E): H 9.538 9.538 8.343 1.195 RESID 72 (R): N 126.426 126.426 124.245 2.181 RESID 72 (R): HA 5.059 5.059 4.881 0.178 RESID 72 (R): CA 54.001 54.001 55.062 -1.062 RESID 72 (R): CB 33.500 33.500 33.506 -0.006 RESID 72 (R): H 9.191 9.191 8.460 0.731 RESID 73 (T): N 120.983 120.983 124.533 -3.550 RESID 73 (T): HA 4.522 4.522 4.528 -0.006 RESID 73 (T): CA 60.953 60.953 64.180 -3.227 RESID 73 (T): CB 68.412 68.412 69.602 -1.190 RESID 73 (T): H 9.249 9.249 8.619 0.630 RESID 74 (H): N 125.685 125.685 126.759 -1.074 RESID 74 (H): HA 5.153 5.153 4.499 0.654 RESID 74 (H): CA 54.487 54.487 55.222 -0.735 RESID 74 (H): CB 32.997 32.997 31.152 1.845 RESID 74 (H): H 9.056 9.056 8.560 0.496 RESID 75 (Y): N 123.688 123.688 125.046 -1.358 RESID 75 (Y): HA 4.868 4.868 4.872 -0.004 RESID 75 (Y): CA 56.499 56.499 54.692 1.807 RESID 75 (Y): CB 38.425 38.425 36.383 2.042 RESID 75 (Y): H 8.945 8.945 7.332 1.613 RESID 76 (I): N 125.717 125.717 124.230 1.487 RESID 76 (I): HA 4.800 4.800 4.329 0.471 RESID 76 (I): CA 58.787 58.787 60.807 -2.020 RESID 76 (I): CB 42.034 42.034 39.884 2.150 RESID 76 (I): H 9.079 9.079 8.170 0.909 RESID 77 (S): N 120.473 120.473 117.668 2.805 RESID 77 (S): HA 5.183 5.183 4.789 0.394 RESID 77 (S): CA 55.930 55.930 56.271 -0.341 RESID 77 (S): CB 63.118 63.118 64.168 -1.050 RESID 77 (S): H 9.047 9.047 8.185 0.862 RESID 78 (V): N 128.488 128.488 129.452 -0.964 RESID 78 (V): HA 4.729 4.729 4.101 0.628 RESID 78 (V): CA 60.517 60.517 61.556 -1.039 RESID 78 (V): CB 33.685 33.685 31.663 2.022 RESID 78 (V): H 9.301 9.301 8.654 0.647 RESID 79 (L): N 129.698 129.698 130.579 -0.881 RESID 79 (L): HA 4.783 4.783 4.661 0.122 RESID 79 (L): CA 53.873 53.873 53.800 0.073 RESID 79 (L): CB 45.605 45.605 43.455 2.150 RESID 79 (L): H 8.553 8.553 7.949 0.604 RESID 80 (T): N 123.276 123.276 122.840 0.436 RESID 80 (T): HA 5.096 5.096 4.501 0.595 RESID 80 (T): CA 60.231 60.231 61.840 -1.609 RESID 80 (T): CB 68.171 68.171 68.593 -0.422 RESID 80 (T): H 8.754 8.754 8.701 0.053 RESID 81 (E): N 125.405 125.405 129.944 -4.539 RESID 81 (E): HA 4.530 4.530 4.408 0.122 RESID 81 (E): CA 55.372 55.372 55.606 -0.234 RESID 81 (E): CB 32.374 32.374 29.692 2.683 RESID 81 (E): H 8.615 8.615 8.482 0.133 RESID 82 (N): N 124.375 124.375 121.370 3.005 RESID 82 (N): HA 4.360 4.360 4.406 -0.046 RESID 82 (N): CA 54.328 54.328 53.537 0.791 RESID 82 (N): CB 37.432 37.432 37.230 0.202 RESID 82 (N): H 9.559 9.559 9.060 0.499 RESID 83 (G): N 103.733 103.733 105.638 -1.905 RESID 83 (G): CA 45.359 45.359 44.979 0.380 RESID 83 (G): H 8.626 8.626 8.372 0.254 RESID 84 (K): N 121.407 121.407 120.837 0.570 RESID 84 (K): HA 4.698 4.698 4.631 0.067 RESID 84 (K): CA 55.182 55.182 55.773 -0.591 RESID 84 (K): CB 34.807 34.807 34.919 -0.112 RESID 84 (K): H 7.813 7.813 7.846 -0.033 RESID 85 (T): N 121.799 121.799 120.570 1.229 RESID 85 (T): HA 5.194 5.194 4.966 0.228 RESID 85 (T): CA 60.472 60.472 60.895 -0.423 RESID 85 (T): CB 69.134 69.134 69.388 -0.253 RESID 85 (T): H 8.796 8.796 8.464 0.332 RESID 86 (T): N 122.071 122.071 121.677 0.394 RESID 86 (T): HA 4.535 4.535 4.498 0.037 RESID 86 (T): CA 59.990 59.990 61.390 -1.400 RESID 86 (T): CB 69.856 69.856 70.106 -0.249 RESID 86 (T): H 9.134 9.134 8.175 0.959 RESID 87 (E): N 126.429 126.429 126.077 0.352 RESID 87 (E): HA 5.030 5.030 4.454 0.576 RESID 87 (E): CA 55.029 55.029 56.359 -1.330 RESID 87 (E): CB 31.746 31.746 29.636 2.110 RESID 87 (E): H 8.905 8.905 8.664 0.241 RESID 88 (T): N 120.353 120.353 119.020 1.333 RESID 88 (T): HA 4.450 4.450 4.602 -0.152 RESID 88 (T): CA 60.472 60.472 60.370 0.102 RESID 88 (T): CB 70.646 70.646 70.236 0.410 RESID 88 (T): H 9.016 9.016 8.034 0.982 RESID 89 (V): N 128.484 128.484 126.112 2.372 RESID 89 (V): HA 3.978 3.978 3.923 0.055 RESID 89 (V): CA 62.471 62.471 64.043 -1.571 RESID 89 (V): CB 31.216 31.216 31.601 -0.385 RESID 89 (V): H 9.054 9.054 8.868 0.186 RESID 90 (L): N 130.587 130.587 129.390 1.197 RESID 90 (L): HA 4.325 4.325 4.556 -0.231 RESID 90 (L): CA 56.129 56.129 54.972 1.157 RESID 90 (L): CB 42.958 42.958 42.970 -0.012 RESID 90 (L): H 9.426 9.426 8.542 0.884 RESID 91 (D): N 114.928 114.928 116.087 -1.159 RESID 91 (D): HA 4.846 4.846 4.660 0.186 RESID 91 (D): CA 53.688 53.688 53.890 -0.202 RESID 91 (D): CB 43.521 43.521 43.981 -0.460 RESID 91 (D): H 7.924 7.924 7.949 -0.025 RESID 92 (S): N 117.203 117.203 117.208 -0.005 RESID 92 (S): HA 5.519 5.519 2.836 2.683 RESID 92 (S): CA 56.622 56.622 56.243 0.379 RESID 92 (S): CB 63.359 63.359 65.334 -1.974 RESID 92 (S): H 8.376 8.376 7.976 0.400 RESID 93 (Q): N 122.058 122.058 119.948 2.110 RESID 93 (Q): HA 4.731 4.731 4.531 0.200 RESID 93 (Q): CA 54.781 54.781 54.401 0.379 RESID 93 (Q): CB 33.312 33.312 31.632 1.680 RESID 93 (Q): H 9.005 9.005 7.780 1.225 RESID 94 (V): N 125.231 125.231 117.858 7.373 RESID 94 (V): HA 4.233 4.233 4.287 -0.054 RESID 94 (V): CA 63.282 63.282 61.735 1.547 RESID 94 (V): CB 30.906 30.906 30.985 -0.079 RESID 94 (V): H 9.085 9.085 8.438 0.647 RESID 95 (T): N 121.170 121.170 120.320 0.850 RESID 95 (T): HA 4.384 4.384 4.548 -0.164 RESID 95 (T): CA 60.953 60.953 60.858 0.095 RESID 95 (T): CB 68.653 68.653 68.133 0.520 RESID 95 (T): H 8.521 8.521 8.296 0.225 RESID 96 (K): N 123.236 123.236 124.577 -1.341 RESID 96 (K): HA 4.418 4.418 4.130 0.288 RESID 96 (K): CA 56.418 56.418 57.118 -0.700 RESID 96 (K): CB 35.690 35.690 32.272 3.418 RESID 96 (K): H 7.912 7.912 8.149 -0.237 RESID 97 (E): N 125.835 125.835 119.723 6.112 RESID 97 (E): HA 4.151 4.151 4.033 0.118 RESID 97 (E): CA 56.412 56.412 57.146 -0.734 RESID 97 (E): CB 29.948 29.948 30.075 -0.127 RESID 97 (E): H 8.665 8.665 7.947 0.718 RESID 98 (V): N 122.204 122.204 124.500 -2.296 RESID 98 (V): HA 3.915 3.915 4.304 -0.389 RESID 98 (V): CA 60.208 60.208 62.389 -2.181 RESID 98 (V): CB 33.692 33.692 32.722 0.970 RESID 98 (V): H 8.339 8.339 8.225 0.114 RESID 99 (I): N 127.874 127.874 129.854 -1.980 RESID 99 (I): HA 4.197 4.197 4.052 0.145 RESID 99 (I): CA 60.606 60.606 61.047 -0.441 RESID 99 (I): CB 39.186 39.186 38.483 0.703 RESID 99 (I): H 8.608 8.608 8.410 0.198 RESID 100 (N): N 123.343 123.343 124.713 -1.370 RESID 100 (N): HA 4.914 4.914 4.870 0.044 RESID 100 (N): CA 53.704 53.704 51.966 1.738 RESID 100 (N): CB 37.731 37.731 40.015 -2.284 RESID 100 (N): H 8.446 8.446 8.454 -0.008 RESID 101 (Q): N 120.980 120.980 122.248 -1.268 RESID 101 (Q): HA 4.325 4.325 4.370 -0.045 RESID 101 (Q): CA 54.659 54.659 56.308 -1.649 RESID 101 (Q): CB 31.616 31.616 28.850 2.766 RESID 101 (Q): H 8.254 8.254 8.736 -0.482 RESID 102 (V): N 127.057 127.057 128.232 -1.175 RESID 102 (V): HA 4.965 4.965 4.222 0.743 RESID 102 (V): CA 60.264 60.264 61.576 -1.312 RESID 102 (V): CB 33.626 33.626 32.395 1.231 RESID 102 (V): H 8.742 8.742 9.027 -0.285 RESID 103 (V): N 127.794 127.794 127.810 -0.016 RESID 103 (V): HA 4.812 4.812 4.969 -0.157 RESID 103 (V): CA 58.547 58.547 59.251 -0.704 RESID 103 (V): CB 35.718 35.718 34.264 1.454 RESID 103 (V): H 9.160 9.160 7.993 1.167 RESID 104 (E): N 125.160 125.160 128.962 -3.802 RESID 104 (E): HA 5.513 5.513 4.600 0.913 RESID 104 (E): CA 53.721 53.721 55.118 -1.397 RESID 104 (E): CB 32.383 32.383 31.142 1.241 RESID 104 (E): H 9.085 9.085 8.261 0.824 RESID 105 (V): N 117.602 117.602 119.443 -1.841 RESID 105 (V): HA 5.241 5.241 5.158 0.083 RESID 105 (V): CA 57.055 57.055 58.581 -1.526 RESID 105 (V): CB 35.204 35.204 32.069 3.135 RESID 105 (V): H 8.536 8.536 8.566 -0.030 RESID 106 (G): N 111.023 111.023 114.700 -3.677 RESID 106 (G): CA 46.117 46.117 45.008 1.109 RESID 106 (G): H 8.635 8.635 8.676 -0.041 RESID 107 (A): N 127.369 127.369 126.627 0.742 RESID 107 (A): HA 4.515 4.515 4.617 -0.102 RESID 107 (A): CA 50.477 50.477 50.775 -0.298 RESID 107 (A): CB 19.924 19.924 20.642 -0.718 RESID 107 (A): H 7.929 7.929 7.660 0.269 RESID 108 (P): HA 4.494 4.494 4.580 -0.086 RESID 108 (P): CA 61.698 61.698 62.993 -1.296 RESID 108 (P): CB 31.900 31.900 32.623 -0.723 RESID 109 (V): N 119.821 119.821 121.893 -2.072 RESID 109 (V): HA 4.092 4.092 3.983 0.109 RESID 109 (V): CA 60.949 60.949 64.094 -3.145 RESID 109 (V): CB 32.389 32.389 32.412 -0.023 RESID 109 (V): H 8.303 8.303 8.164 0.139 RESID 110 (T): N 118.171 118.171 113.703 4.468 RESID 110 (T): HA 4.338 4.338 4.345 -0.007 RESID 110 (T): CA 59.028 59.028 63.326 -4.298 RESID 110 (T): CB 67.676 67.676 68.720 -1.044 RESID 110 (T): H 8.209 8.209 8.072 0.137 N HA C CA CB H RESID 10 (S): ----- 0.376 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.292 -1.516 ----- RESID 12 (G): 1.057 ----- ----- 0.742 ----- -0.218 RESID 13 (L): 0.104 -0.148 ----- 0.248 -0.139 -0.053 RESID 14 (V): 2.717 ----- ----- ----- ----- 0.177 RESID 16 (R): -1.156 0.377 ----- -0.599 2.111 0.096 RESID 20 (M): ----- -0.054 ----- 0.543 -1.986 ----- RESID 21 (S): -1.437 0.031 ----- -1.724 -1.192 -0.056 RESID 22 (L): 0.970 0.105 ----- -0.510 -0.193 0.529 RESID 23 (D): 2.474 -0.164 ----- 1.302 -0.216 0.048 RESID 24 (E): 1.247 0.366 ----- 0.137 0.334 0.053 RESID 25 (N): -2.046 -0.193 ----- 1.354 -0.744 0.134 RESID 26 (E): 2.461 -0.204 ----- 0.674 -0.177 -0.076 RESID 27 (V): 0.279 -0.082 ----- -0.962 -0.814 -0.512 RESID 28 (A): -1.377 0.008 ----- -0.469 1.629 -0.285 RESID 29 (A): 2.432 0.110 ----- 0.365 1.873 0.116 RESID 30 (N): 1.676 -0.078 ----- 0.545 -0.456 -0.110 RESID 31 (V): 1.154 -0.379 ----- -0.379 -1.229 0.082 RESID 32 (E): 4.563 -0.279 ----- 0.674 -0.408 -0.313 RESID 33 (T): 2.870 -0.163 ----- -2.150 -1.824 0.251 RESID 34 (R): 3.472 0.175 ----- -0.111 -1.254 0.719 RESID 35 (P): ----- 0.169 ----- -0.882 0.104 ----- RESID 36 (E): 2.963 0.051 ----- 0.102 1.067 0.142 RESID 37 (L): 5.022 0.663 ----- 0.074 -0.244 0.056 RESID 38 (I): -4.890 0.373 ----- -0.615 0.084 0.655 RESID 39 (T): -2.282 0.490 ----- -3.214 -0.438 -0.126 RESID 40 (R): -1.663 0.132 ----- -0.545 1.797 -0.447 RESID 41 (T): -6.428 0.492 ----- -2.793 0.428 -0.171 RESID 42 (E): -5.550 0.195 ----- 0.487 3.058 0.847 RESID 43 (E): 0.125 0.476 ----- -0.617 2.311 0.117 RESID 44 (I): -5.299 0.200 ----- -2.739 2.585 -0.066 RESID 45 (P): ----- -0.336 ----- -0.358 -0.218 ----- RESID 46 (F): -3.751 0.137 ----- -1.550 1.117 -0.908 RESID 47 (E): 0.183 0.142 ----- -0.559 0.376 -0.341 RESID 48 (V): -1.590 0.407 ----- -1.051 0.348 0.235 RESID 49 (I): 6.979 -0.224 ----- -0.106 -1.336 1.288 RESID 50 (K): 2.129 0.673 ----- -0.524 1.116 0.073 RESID 51 (K): -1.241 0.079 ----- -1.391 -0.297 0.958 RESID 52 (E): -0.460 -0.064 ----- -0.332 1.102 0.082 RESID 53 (N): -3.424 0.141 ----- -0.732 1.592 0.596 RESID 54 (P): ----- 0.155 ----- -1.660 0.478 ----- RESID 55 (N): -0.469 0.138 ----- -0.622 0.652 0.051 RESID 56 (L): 1.851 0.127 ----- -1.035 0.903 -0.065 RESID 57 (P): ----- -0.154 ----- -0.789 2.699 ----- RESID 58 (A): 3.151 -0.088 ----- 0.844 0.754 0.798 RESID 59 (G): 3.266 ----- ----- -0.337 ----- 0.275 RESID 60 (Q): 2.108 -0.094 ----- 0.935 0.445 0.086 RESID 61 (E): -4.655 0.139 ----- -0.208 0.192 -0.242 RESID 62 (N): -0.315 0.156 ----- -0.515 0.391 0.811 RESID 63 (I): 5.642 -0.700 ----- 1.992 -0.435 0.510 RESID 64 (I): 2.360 0.136 ----- -1.601 0.057 0.005 RESID 65 (T): 2.472 -0.061 ----- -1.748 0.709 0.272 RESID 66 (A): 1.516 -0.208 ----- -0.869 0.148 0.218 RESID 67 (G): -0.418 ----- ----- -0.437 ----- 0.232 RESID 68 (V): -0.078 0.039 ----- 0.747 -0.569 0.793 RESID 69 (K): 0.514 0.032 ----- -0.716 1.124 -0.030 RESID 70 (G): -5.460 ----- ----- -0.868 ----- 0.620 RESID 71 (E): 4.218 0.523 ----- -0.006 2.971 1.195 RESID 72 (R): 2.181 0.178 ----- -1.062 -0.006 0.731 RESID 73 (T): -3.550 -0.006 ----- -3.227 -1.190 0.630 RESID 74 (H): -1.074 0.654 ----- -0.735 1.845 0.496 RESID 75 (Y): -1.358 -0.004 ----- 1.807 2.042 1.613 RESID 76 (I): 1.487 0.471 ----- -2.020 2.150 0.909 RESID 77 (S): 2.805 0.394 ----- -0.341 -1.050 0.862 RESID 78 (V): -0.964 0.628 ----- -1.039 2.022 0.647 RESID 79 (L): -0.881 0.122 ----- 0.073 2.150 0.604 RESID 80 (T): 0.436 0.595 ----- -1.609 -0.422 0.053 RESID 81 (E): -4.539 0.122 ----- -0.234 2.683 0.133 RESID 82 (N): 3.005 -0.046 ----- 0.791 0.202 0.499 RESID 83 (G): -1.905 ----- ----- 0.380 ----- 0.254 RESID 84 (K): 0.570 0.067 ----- -0.591 -0.112 -0.033 RESID 85 (T): 1.229 0.228 ----- -0.423 -0.253 0.332 RESID 86 (T): 0.394 0.037 ----- -1.400 -0.249 0.959 RESID 87 (E): 0.352 0.576 ----- -1.330 2.110 0.241 RESID 88 (T): 1.333 -0.152 ----- 0.102 0.410 0.982 RESID 89 (V): 2.372 0.055 ----- -1.571 -0.385 0.186 RESID 90 (L): 1.197 -0.231 ----- 1.157 -0.012 0.884 RESID 91 (D): -1.159 0.186 ----- -0.202 -0.460 -0.025 RESID 92 (S): -0.005 2.683 ----- 0.379 -1.974 0.400 RESID 93 (Q): 2.110 0.200 ----- 0.379 1.680 1.225 RESID 94 (V): 7.373 -0.054 ----- 1.547 -0.079 0.647 RESID 95 (T): 0.850 -0.164 ----- 0.095 0.520 0.225 RESID 96 (K): -1.341 0.288 ----- -0.700 3.418 -0.237 RESID 97 (E): 6.112 0.118 ----- -0.734 -0.127 0.718 RESID 98 (V): -2.296 -0.389 ----- -2.181 0.970 0.114 RESID 99 (I): -1.980 0.145 ----- -0.441 0.703 0.198 RESID 100 (N): -1.370 0.044 ----- 1.738 -2.284 -0.008 RESID 101 (Q): -1.268 -0.045 ----- -1.649 2.766 -0.482 RESID 102 (V): -1.175 0.743 ----- -1.312 1.231 -0.285 RESID 103 (V): -0.016 -0.157 ----- -0.704 1.454 1.167 RESID 104 (E): -3.802 0.913 ----- -1.397 1.241 0.824 RESID 105 (V): -1.841 0.083 ----- -1.526 3.135 -0.030 RESID 106 (G): -3.677 ----- ----- 1.109 ----- -0.041 RESID 107 (A): 0.742 -0.102 ----- -0.298 -0.718 0.269 RESID 108 (P): ----- -0.086 ----- -1.296 -0.723 ----- RESID 109 (V): -2.072 0.109 ----- -3.145 -0.023 0.139 RESID 110 (T): 4.468 -0.007 ----- -4.298 -1.044 0.137 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 90 Average Difference: -0.236 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 101 Average Difference: -0.103 +/- 0.451 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: 1.271 ppm Count: 95 Average Difference: 0.534 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 89 Average Difference: -0.455 +/- 1.304 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 90 Average Difference: -0.275 +/- 0.461 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 108.524 1.879 RESID 2 (G): H 8.459 8.459 8.420 0.039 RESID 10 (S): HA 4.435 4.435 4.477 -0.042 RESID 11 (S): CA 57.649 57.649 57.384 0.265 RESID 11 (S): CB 62.672 62.672 63.213 -0.541 RESID 12 (G): N 110.471 110.471 107.989 2.482 RESID 12 (G): CA 45.312 45.312 44.286 1.026 RESID 12 (G): H 8.365 8.365 7.765 0.600 RESID 13 (L): N 121.432 121.432 121.536 -0.104 RESID 13 (L): HA 4.327 4.327 4.091 0.236 RESID 13 (L): CA 55.573 55.573 54.934 0.639 RESID 13 (L): CB 42.428 42.428 41.983 0.445 RESID 13 (L): H 8.024 8.024 8.115 -0.091 RESID 14 (V): N 122.309 122.309 121.211 1.098 RESID 14 (V): H 8.062 8.062 7.645 0.417 RESID 16 (R): N 121.951 121.951 119.590 2.361 RESID 16 (R): HA 4.312 4.312 4.456 -0.144 RESID 16 (R): CA 56.102 56.102 56.476 -0.374 RESID 16 (R): CB 30.891 30.891 30.528 0.363 RESID 16 (R): H 8.465 8.465 7.736 0.729 RESID 20 (M): HA 4.435 4.435 4.236 0.199 RESID 20 (M): CA 55.500 55.500 55.330 0.170 RESID 20 (M): CB 32.070 32.070 32.348 -0.278 RESID 21 (S): N 117.005 117.005 120.365 -3.360 RESID 21 (S): HA 4.435 4.435 4.481 -0.046 RESID 21 (S): CA 57.066 57.066 58.671 -1.605 RESID 21 (S): CB 62.566 62.566 63.892 -1.326 RESID 21 (S): H 8.332 8.332 8.550 -0.218 RESID 22 (L): N 124.083 124.083 121.501 2.582 RESID 22 (L): HA 4.348 4.348 4.120 0.228 RESID 22 (L): CA 55.471 55.471 55.394 0.077 RESID 22 (L): CB 42.322 42.322 41.894 0.428 RESID 22 (L): H 8.340 8.340 8.027 0.313 RESID 23 (D): N 120.867 120.867 119.372 1.495 RESID 23 (D): HA 4.566 4.566 4.592 -0.026 RESID 23 (D): CA 54.687 54.687 54.675 0.012 RESID 23 (D): CB 41.553 41.553 40.859 0.694 RESID 23 (D): H 8.312 8.312 7.881 0.431 RESID 24 (E): N 121.470 121.470 123.776 -2.306 RESID 24 (E): HA 4.566 4.566 4.412 0.154 RESID 24 (E): CA 56.921 56.921 55.901 1.020 RESID 24 (E): CB 30.015 30.015 31.217 -1.202 RESID 24 (E): H 8.411 8.411 8.419 -0.008 RESID 25 (N): N 118.582 118.582 118.728 -0.146 RESID 25 (N): HA 4.707 4.707 4.699 0.008 RESID 25 (N): CA 53.593 53.593 53.632 -0.039 RESID 25 (N): CB 39.188 39.188 38.724 0.464 RESID 25 (N): H 8.436 8.436 8.662 -0.226 RESID 26 (E): N 121.262 121.262 120.278 0.984 RESID 26 (E): HA 4.247 4.247 4.624 -0.377 RESID 26 (E): CA 56.310 56.310 55.863 0.447 RESID 26 (E): CB 30.342 30.342 31.988 -1.646 RESID 26 (E): H 8.196 8.196 8.283 -0.087 RESID 27 (V): N 121.381 121.381 121.060 0.321 RESID 27 (V): HA 4.036 4.036 4.331 -0.295 RESID 27 (V): CA 62.396 62.396 62.482 -0.086 RESID 27 (V): CB 32.770 32.770 32.295 0.475 RESID 27 (V): H 8.092 8.092 8.176 -0.084 RESID 28 (A): N 127.549 127.549 128.492 -0.943 RESID 28 (A): HA 4.300 4.300 4.095 0.205 RESID 28 (A): CA 52.388 52.388 52.733 -0.345 RESID 28 (A): CB 20.383 20.383 17.160 3.223 RESID 28 (A): H 8.280 8.280 8.674 -0.394 RESID 29 (A): N 122.963 122.963 120.034 2.929 RESID 29 (A): HA 4.257 4.257 3.814 0.443 RESID 29 (A): CA 52.737 52.737 53.507 -0.770 RESID 29 (A): CB 20.585 20.585 18.527 2.058 RESID 29 (A): H 8.182 8.182 7.920 0.262 RESID 30 (N): N 117.863 117.863 115.823 2.040 RESID 30 (N): HA 4.697 4.697 4.694 0.003 RESID 30 (N): CA 53.107 53.107 53.160 -0.053 RESID 30 (N): CB 38.876 38.876 39.757 -0.881 RESID 30 (N): H 8.323 8.323 8.550 -0.227 RESID 31 (V): N 120.074 120.074 119.536 0.538 RESID 31 (V): HA 4.131 4.131 4.220 -0.089 RESID 31 (V): CA 60.983 60.983 61.430 -0.447 RESID 31 (V): CB 32.827 32.827 33.713 -0.886 RESID 31 (V): H 8.041 8.041 7.551 0.490 RESID 32 (E): N 124.378 124.378 121.578 2.800 RESID 32 (E): HA 4.339 4.339 4.566 -0.227 RESID 32 (E): CA 56.728 56.728 56.727 0.001 RESID 32 (E): CB 30.439 30.439 30.711 -0.272 RESID 32 (E): H 8.487 8.487 8.554 -0.067 RESID 33 (T): N 116.772 116.772 116.415 0.357 RESID 33 (T): HA 4.312 4.312 4.527 -0.215 RESID 33 (T): CA 60.472 60.472 61.919 -1.448 RESID 33 (T): CB 68.412 68.412 69.793 -1.381 RESID 33 (T): H 8.224 8.224 7.878 0.346 RESID 34 (R): N 124.955 124.955 125.372 -0.417 RESID 34 (R): HA 4.732 4.732 4.679 0.053 RESID 34 (R): CA 53.635 53.635 53.171 0.464 RESID 34 (R): CB 30.581 30.581 30.856 -0.275 RESID 34 (R): H 8.438 8.438 8.317 0.121 RESID 35 (P): HA 4.667 4.667 4.368 0.299 RESID 35 (P): CA 61.995 61.995 63.887 -1.892 RESID 35 (P): CB 32.459 32.459 32.400 0.059 RESID 36 (E): N 121.398 121.398 118.135 3.263 RESID 36 (E): HA 4.509 4.509 4.446 0.063 RESID 36 (E): CA 55.563 55.563 56.261 -0.698 RESID 36 (E): CB 31.628 31.628 30.759 0.869 RESID 36 (E): H 8.663 8.663 8.209 0.454 RESID 37 (L): N 125.233 125.233 124.793 0.440 RESID 37 (L): HA 5.240 5.240 4.421 0.819 RESID 37 (L): CA 54.120 54.120 55.644 -1.524 RESID 37 (L): CB 42.407 42.407 42.370 0.038 RESID 37 (L): H 8.352 8.352 8.570 -0.218 RESID 38 (I): N 121.904 121.904 124.029 -2.125 RESID 38 (I): HA 4.775 4.775 4.456 0.319 RESID 38 (I): CA 58.065 58.065 60.066 -2.001 RESID 38 (I): CB 41.790 41.790 39.742 2.048 RESID 38 (I): H 9.224 9.224 8.510 0.714 RESID 39 (T): N 111.692 111.692 113.572 -1.880 RESID 39 (T): HA 5.443 5.443 4.868 0.575 RESID 39 (T): CA 57.825 57.825 61.318 -3.493 RESID 39 (T): CB 70.337 70.337 70.730 -0.393 RESID 39 (T): H 8.077 8.077 8.158 -0.081 RESID 40 (R): N 121.666 121.666 124.773 -3.107 RESID 40 (R): HA 4.707 4.707 4.629 0.078 RESID 40 (R): CA 55.674 55.674 55.097 0.577 RESID 40 (R): CB 34.932 34.932 32.626 2.307 RESID 40 (R): H 8.558 8.558 9.057 -0.499 RESID 41 (T): N 115.335 115.335 120.031 -4.696 RESID 41 (T): HA 5.345 5.345 4.837 0.508 RESID 41 (T): CA 59.028 59.028 61.532 -2.504 RESID 41 (T): CB 70.332 70.332 69.511 0.821 RESID 41 (T): H 8.532 8.532 8.565 -0.033 RESID 42 (E): N 122.278 122.278 127.692 -5.414 RESID 42 (E): HA 4.705 4.705 4.549 0.156 RESID 42 (E): CA 54.318 54.318 54.733 -0.416 RESID 42 (E): CB 33.984 33.984 31.437 2.547 RESID 42 (E): H 9.049 9.049 8.279 0.770 RESID 43 (E): N 122.782 122.782 122.490 0.292 RESID 43 (E): HA 4.659 4.659 4.209 0.450 RESID 43 (E): CA 56.074 56.074 56.886 -0.812 RESID 43 (E): CB 31.559 31.559 29.001 2.558 RESID 43 (E): H 8.722 8.722 8.561 0.161 RESID 44 (I): N 123.255 123.255 128.610 -5.355 RESID 44 (I): HA 4.557 4.557 4.428 0.129 RESID 44 (I): CA 55.622 55.622 58.099 -2.477 RESID 44 (I): CB 40.902 40.902 38.834 2.068 RESID 44 (I): H 7.740 7.740 7.760 -0.020 RESID 45 (P): HA 4.177 4.177 4.597 -0.420 RESID 45 (P): CA 61.978 61.978 62.176 -0.198 RESID 45 (P): CB 32.314 32.314 32.278 0.036 RESID 46 (F): N 114.670 114.670 118.957 -4.287 RESID 46 (F): HA 4.913 4.913 4.713 0.200 RESID 46 (F): CA 54.749 54.749 56.098 -1.349 RESID 46 (F): CB 42.057 42.057 40.544 1.513 RESID 46 (F): H 6.912 6.912 8.042 -1.130 RESID 47 (E): N 120.217 120.217 120.155 0.062 RESID 47 (E): HA 4.600 4.600 4.392 0.208 RESID 47 (E): CA 54.771 54.771 55.915 -1.144 RESID 47 (E): CB 32.338 32.338 32.252 0.086 RESID 47 (E): H 8.271 8.271 8.564 -0.293 RESID 48 (V): N 121.331 121.331 125.250 -3.919 RESID 48 (V): HA 4.734 4.734 4.316 0.418 RESID 48 (V): CA 61.472 61.472 63.697 -2.225 RESID 48 (V): CB 32.699 32.699 32.599 0.100 RESID 48 (V): H 8.625 8.625 8.465 0.160 RESID 49 (I): N 132.310 132.310 125.315 6.995 RESID 49 (I): HA 4.205 4.205 4.428 -0.223 RESID 49 (I): CA 58.886 58.886 59.695 -0.809 RESID 49 (I): CB 39.037 39.037 41.206 -2.169 RESID 49 (I): H 9.505 9.505 8.528 0.977 RESID 50 (K): N 125.764 125.764 122.547 3.217 RESID 50 (K): HA 5.284 5.284 4.574 0.710 RESID 50 (K): CA 54.802 54.802 55.116 -0.314 RESID 50 (K): CB 34.186 34.186 32.945 1.241 RESID 50 (K): H 8.507 8.507 8.380 0.127 RESID 51 (K): N 124.935 124.935 125.195 -0.260 RESID 51 (K): HA 4.608 4.608 4.568 0.040 RESID 51 (K): CA 54.006 54.006 55.027 -1.021 RESID 51 (K): CB 34.756 34.756 36.147 -1.391 RESID 51 (K): H 9.066 9.066 8.715 0.351 RESID 52 (E): N 124.186 124.186 121.667 2.519 RESID 52 (E): HA 4.621 4.621 5.094 -0.473 RESID 52 (E): CA 55.931 55.931 55.134 0.797 RESID 52 (E): CB 31.036 31.036 31.771 -0.735 RESID 52 (E): H 8.777 8.777 8.492 0.285 RESID 53 (N): N 121.687 121.687 122.580 -0.893 RESID 53 (N): HA 5.240 5.240 5.193 0.047 RESID 53 (N): CA 49.409 49.409 50.718 -1.309 RESID 53 (N): CB 40.473 40.473 40.065 0.408 RESID 53 (N): H 8.890 8.890 8.114 0.776 RESID 54 (P): HA 4.587 4.587 4.527 0.060 RESID 54 (P): CA 62.650 62.650 64.482 -1.832 RESID 54 (P): CB 32.219 32.219 32.218 0.001 RESID 55 (N): N 115.629 115.629 115.755 -0.126 RESID 55 (N): HA 4.695 4.695 4.502 0.193 RESID 55 (N): CA 53.685 53.685 54.265 -0.580 RESID 55 (N): CB 39.137 39.137 37.739 1.398 RESID 55 (N): H 8.422 8.422 8.356 0.066 RESID 56 (L): N 121.277 121.277 120.757 0.520 RESID 56 (L): HA 4.686 4.686 4.445 0.241 RESID 56 (L): CA 52.145 52.145 53.679 -1.534 RESID 56 (L): CB 42.456 42.456 41.026 1.430 RESID 56 (L): H 7.278 7.278 7.507 -0.229 RESID 57 (P): HA 4.298 4.298 4.405 -0.107 RESID 57 (P): CA 61.332 61.332 62.419 -1.087 RESID 57 (P): CB 32.232 32.232 29.516 2.716 RESID 58 (A): N 123.896 123.896 120.405 3.491 RESID 58 (A): HA 3.892 3.892 3.920 -0.028 RESID 58 (A): CA 53.559 53.559 52.599 0.960 RESID 58 (A): CB 19.480 19.480 18.742 0.738 RESID 58 (A): H 8.263 8.263 7.723 0.540 RESID 59 (G): N 110.843 110.843 110.636 0.207 RESID 59 (G): CA 45.339 45.339 45.657 -0.318 RESID 59 (G): H 8.755 8.755 8.327 0.428 RESID 60 (Q): N 121.444 121.444 119.549 1.895 RESID 60 (Q): HA 4.251 4.251 4.530 -0.279 RESID 60 (Q): CA 56.080 56.080 54.952 1.128 RESID 60 (Q): CB 29.876 29.876 31.427 -1.551 RESID 60 (Q): H 7.877 7.877 8.107 -0.230 RESID 61 (E): N 123.364 123.364 124.005 -0.641 RESID 61 (E): HA 5.241 5.241 4.518 0.723 RESID 61 (E): CA 55.012 55.012 55.453 -0.441 RESID 61 (E): CB 32.368 32.368 30.696 1.672 RESID 61 (E): H 8.419 8.419 8.549 -0.130 RESID 62 (N): N 121.499 121.499 122.488 -0.989 RESID 62 (N): HA 5.078 5.078 4.859 0.219 RESID 62 (N): CA 51.617 51.617 52.827 -1.210 RESID 62 (N): CB 40.999 40.999 40.959 0.040 RESID 62 (N): H 9.164 9.164 8.592 0.572 RESID 63 (I): N 125.976 125.976 126.041 -0.065 RESID 63 (I): HA 3.979 3.979 4.535 -0.556 RESID 63 (I): CA 61.650 61.650 59.617 2.033 RESID 63 (I): CB 37.404 37.404 36.553 0.851 RESID 63 (I): H 9.032 9.032 8.614 0.418 RESID 64 (I): N 130.073 130.073 127.242 2.831 RESID 64 (I): HA 4.139 4.139 3.963 0.176 RESID 64 (I): CA 60.699 60.699 62.275 -1.576 RESID 64 (I): CB 38.029 38.029 37.980 0.049 RESID 64 (I): H 8.876 8.876 8.455 0.421 RESID 65 (T): N 116.771 116.771 112.636 4.135 RESID 65 (T): HA 4.349 4.349 4.422 -0.073 RESID 65 (T): CA 60.066 60.066 61.604 -1.538 RESID 65 (T): CB 71.059 71.059 69.918 1.141 RESID 65 (T): H 7.699 7.699 7.418 0.281 RESID 66 (A): N 130.117 130.117 129.008 1.109 RESID 66 (A): HA 3.928 3.928 4.498 -0.570 RESID 66 (A): CA 51.617 51.617 51.887 -0.270 RESID 66 (A): CB 19.653 19.653 19.721 -0.068 RESID 66 (A): H 8.579 8.579 8.319 0.260 RESID 67 (G): N 107.619 107.619 109.198 -1.579 RESID 67 (G): CA 43.606 43.606 44.142 -0.536 RESID 67 (G): H 8.387 8.387 8.155 0.232 RESID 68 (V): N 123.776 123.776 122.444 1.332 RESID 68 (V): HA 4.124 4.124 3.874 0.250 RESID 68 (V): CA 60.443 60.443 59.343 1.101 RESID 68 (V): CB 34.972 34.972 36.435 -1.463 RESID 68 (V): H 8.966 8.966 8.206 0.760 RESID 69 (K): N 125.803 125.803 124.948 0.855 RESID 69 (K): HA 4.448 4.448 4.538 -0.090 RESID 69 (K): CA 57.012 57.012 56.467 0.545 RESID 69 (K): CB 33.410 33.410 31.829 1.581 RESID 69 (K): H 8.799 8.799 8.591 0.208 RESID 70 (G): N 108.188 108.188 112.868 -4.680 RESID 70 (G): CA 43.549 43.549 44.323 -0.774 RESID 70 (G): H 8.858 8.858 8.047 0.811 RESID 71 (E): N 123.030 123.030 118.051 4.979 RESID 71 (E): HA 5.059 5.059 4.548 0.511 RESID 71 (E): CA 56.146 56.146 56.151 -0.005 RESID 71 (E): CB 36.142 36.142 33.388 2.754 RESID 71 (E): H 9.538 9.538 8.349 1.189 RESID 72 (R): N 126.426 126.426 123.573 2.853 RESID 72 (R): HA 5.059 5.059 4.906 0.153 RESID 72 (R): CA 54.001 54.001 55.049 -1.048 RESID 72 (R): CB 33.500 33.500 33.502 -0.002 RESID 72 (R): H 9.191 9.191 8.439 0.752 RESID 73 (T): N 120.983 120.983 125.635 -4.652 RESID 73 (T): HA 4.522 4.522 4.477 0.045 RESID 73 (T): CA 60.953 60.953 64.206 -3.252 RESID 73 (T): CB 68.412 68.412 69.456 -1.044 RESID 73 (T): H 9.249 9.249 8.395 0.854 RESID 74 (H): N 125.685 125.685 126.516 -0.831 RESID 74 (H): HA 5.153 5.153 4.505 0.648 RESID 74 (H): CA 54.487 54.487 55.204 -0.717 RESID 74 (H): CB 32.997 32.997 31.183 1.813 RESID 74 (H): H 9.056 9.056 8.721 0.335 RESID 75 (Y): N 123.688 123.688 125.499 -1.811 RESID 75 (Y): HA 4.868 4.868 4.807 0.061 RESID 75 (Y): CA 56.499 56.499 54.716 1.783 RESID 75 (Y): CB 38.425 38.425 36.336 2.089 RESID 75 (Y): H 8.945 8.945 7.437 1.508 RESID 76 (I): N 125.717 125.717 124.060 1.657 RESID 76 (I): HA 4.800 4.800 4.234 0.566 RESID 76 (I): CA 58.787 58.787 60.340 -1.553 RESID 76 (I): CB 42.034 42.034 39.769 2.265 RESID 76 (I): H 9.079 9.079 8.219 0.860 RESID 77 (S): N 120.473 120.473 116.535 3.938 RESID 77 (S): HA 5.183 5.183 4.759 0.424 RESID 77 (S): CA 55.930 55.930 56.972 -1.042 RESID 77 (S): CB 63.118 63.118 64.263 -1.145 RESID 77 (S): H 9.047 9.047 8.229 0.818 RESID 78 (V): N 128.488 128.488 125.476 3.012 RESID 78 (V): HA 4.729 4.729 4.265 0.464 RESID 78 (V): CA 60.517 60.517 61.944 -1.427 RESID 78 (V): CB 33.685 33.685 31.666 2.019 RESID 78 (V): H 9.301 9.301 8.099 1.202 RESID 79 (L): N 129.698 129.698 130.074 -0.376 RESID 79 (L): HA 4.783 4.783 4.841 -0.058 RESID 79 (L): CA 53.873 53.873 53.266 0.607 RESID 79 (L): CB 45.605 45.605 44.646 0.959 RESID 79 (L): H 8.553 8.553 7.941 0.612 RESID 80 (T): N 123.276 123.276 118.585 4.691 RESID 80 (T): HA 5.096 5.096 5.299 -0.203 RESID 80 (T): CA 60.231 60.231 60.449 -0.218 RESID 80 (T): CB 68.171 68.171 70.088 -1.917 RESID 80 (T): H 8.754 8.754 8.509 0.245 RESID 81 (E): N 125.405 125.405 126.254 -0.849 RESID 81 (E): HA 4.530 4.530 4.504 0.026 RESID 81 (E): CA 55.372 55.372 56.608 -1.236 RESID 81 (E): CB 32.374 32.374 32.286 0.088 RESID 81 (E): H 8.615 8.615 8.456 0.159 RESID 82 (N): N 124.375 124.375 123.961 0.414 RESID 82 (N): HA 4.360 4.360 4.454 -0.094 RESID 82 (N): CA 54.328 54.328 53.506 0.822 RESID 82 (N): CB 37.432 37.432 37.734 -0.302 RESID 82 (N): H 9.559 9.559 9.082 0.477 RESID 83 (G): N 103.733 103.733 101.021 2.712 RESID 83 (G): CA 45.359 45.359 45.016 0.343 RESID 83 (G): H 8.626 8.626 8.531 0.095 RESID 84 (K): N 121.407 121.407 118.732 2.675 RESID 84 (K): HA 4.698 4.698 4.724 -0.026 RESID 84 (K): CA 55.182 55.182 54.603 0.579 RESID 84 (K): CB 34.807 34.807 35.444 -0.637 RESID 84 (K): H 7.813 7.813 7.351 0.462 RESID 85 (T): N 121.799 121.799 117.798 4.001 RESID 85 (T): HA 5.194 5.194 4.858 0.336 RESID 85 (T): CA 60.472 60.472 61.747 -1.275 RESID 85 (T): CB 69.134 69.134 69.655 -0.521 RESID 85 (T): H 8.796 8.796 8.462 0.334 RESID 86 (T): N 122.071 122.071 122.775 -0.704 RESID 86 (T): HA 4.535 4.535 4.614 -0.079 RESID 86 (T): CA 59.990 59.990 61.357 -1.367 RESID 86 (T): CB 69.856 69.856 70.175 -0.319 RESID 86 (T): H 9.134 9.134 9.037 0.096 RESID 87 (E): N 126.429 126.429 123.312 3.117 RESID 87 (E): HA 5.030 5.030 4.779 0.251 RESID 87 (E): CA 55.029 55.029 55.031 -0.001 RESID 87 (E): CB 31.746 31.746 31.315 0.431 RESID 87 (E): H 8.905 8.905 8.544 0.361 RESID 88 (T): N 120.353 120.353 120.844 -0.491 RESID 88 (T): HA 4.450 4.450 4.544 -0.094 RESID 88 (T): CA 60.472 60.472 61.732 -1.260 RESID 88 (T): CB 70.646 70.646 71.326 -0.679 RESID 88 (T): H 9.016 9.016 8.451 0.565 RESID 89 (V): N 128.484 128.484 127.652 0.832 RESID 89 (V): HA 3.978 3.978 3.941 0.037 RESID 89 (V): CA 62.471 62.471 63.728 -1.257 RESID 89 (V): CB 31.216 31.216 32.339 -1.123 RESID 89 (V): H 9.054 9.054 8.761 0.293 RESID 90 (L): N 130.587 130.587 130.035 0.552 RESID 90 (L): HA 4.325 4.325 4.685 -0.360 RESID 90 (L): CA 56.129 56.129 55.528 0.601 RESID 90 (L): CB 42.958 42.958 44.256 -1.298 RESID 90 (L): H 9.426 9.426 8.557 0.869 RESID 91 (D): N 114.928 114.928 116.750 -1.822 RESID 91 (D): HA 4.846 4.846 4.671 0.175 RESID 91 (D): CA 53.688 53.688 54.029 -0.341 RESID 91 (D): CB 43.521 43.521 43.504 0.017 RESID 91 (D): H 7.924 7.924 7.726 0.198 RESID 92 (S): N 117.203 117.203 117.780 -0.577 RESID 92 (S): HA 5.519 5.519 2.781 2.738 RESID 92 (S): CA 56.622 56.622 56.265 0.357 RESID 92 (S): CB 63.359 63.359 65.179 -1.820 RESID 92 (S): H 8.376 8.376 7.972 0.404 RESID 93 (Q): N 122.058 122.058 119.844 2.214 RESID 93 (Q): HA 4.731 4.731 4.490 0.241 RESID 93 (Q): CA 54.781 54.781 53.849 0.932 RESID 93 (Q): CB 33.312 33.312 30.658 2.654 RESID 93 (Q): H 9.005 9.005 8.003 1.002 RESID 94 (V): N 125.231 125.231 121.356 3.875 RESID 94 (V): HA 4.233 4.233 4.196 0.037 RESID 94 (V): CA 63.282 63.282 61.773 1.509 RESID 94 (V): CB 30.906 30.906 32.056 -1.150 RESID 94 (V): H 9.085 9.085 8.511 0.574 RESID 95 (T): N 121.170 121.170 121.953 -0.783 RESID 95 (T): HA 4.384 4.384 4.612 -0.228 RESID 95 (T): CA 60.953 60.953 61.218 -0.265 RESID 95 (T): CB 68.653 68.653 68.226 0.427 RESID 95 (T): H 8.521 8.521 8.198 0.323 RESID 96 (K): N 123.236 123.236 122.283 0.953 RESID 96 (K): HA 4.418 4.418 4.138 0.280 RESID 96 (K): CA 56.418 56.418 57.598 -1.180 RESID 96 (K): CB 35.690 35.690 32.833 2.857 RESID 96 (K): H 7.912 7.912 8.184 -0.272 RESID 97 (E): N 125.835 125.835 119.079 6.756 RESID 97 (E): HA 4.151 4.151 3.974 0.177 RESID 97 (E): CA 56.412 56.412 57.014 -0.602 RESID 97 (E): CB 29.948 29.948 29.532 0.416 RESID 97 (E): H 8.665 8.665 7.989 0.676 RESID 98 (V): N 122.204 122.204 123.227 -1.023 RESID 98 (V): HA 3.915 3.915 4.221 -0.306 RESID 98 (V): CA 60.208 60.208 62.238 -2.030 RESID 98 (V): CB 33.692 33.692 32.537 1.155 RESID 98 (V): H 8.339 8.339 8.423 -0.084 RESID 99 (I): N 127.874 127.874 129.717 -1.843 RESID 99 (I): HA 4.197 4.197 4.173 0.024 RESID 99 (I): CA 60.606 60.606 61.178 -0.572 RESID 99 (I): CB 39.186 39.186 39.727 -0.541 RESID 99 (I): H 8.608 8.608 8.027 0.581 RESID 100 (N): N 123.343 123.343 126.590 -3.247 RESID 100 (N): HA 4.914 4.914 4.982 -0.068 RESID 100 (N): CA 53.704 53.704 51.853 1.851 RESID 100 (N): CB 37.731 37.731 39.798 -2.067 RESID 100 (N): H 8.446 8.446 8.567 -0.121 RESID 101 (Q): N 120.980 120.980 119.338 1.642 RESID 101 (Q): HA 4.325 4.325 5.003 -0.678 RESID 101 (Q): CA 54.659 54.659 55.125 -0.466 RESID 101 (Q): CB 31.616 31.616 30.879 0.737 RESID 101 (Q): H 8.254 8.254 8.460 -0.206 RESID 102 (V): N 127.057 127.057 126.183 0.874 RESID 102 (V): HA 4.965 4.965 4.260 0.705 RESID 102 (V): CA 60.264 60.264 61.405 -1.141 RESID 102 (V): CB 33.626 33.626 33.734 -0.108 RESID 102 (V): H 8.742 8.742 9.020 -0.278 RESID 103 (V): N 127.794 127.794 122.149 5.645 RESID 103 (V): HA 4.812 4.812 5.252 -0.440 RESID 103 (V): CA 58.547 58.547 58.857 -0.310 RESID 103 (V): CB 35.718 35.718 35.523 0.195 RESID 103 (V): H 9.160 9.160 7.876 1.284 RESID 104 (E): N 125.160 125.160 123.507 1.653 RESID 104 (E): HA 5.513 5.513 4.819 0.694 RESID 104 (E): CA 53.721 53.721 54.243 -0.522 RESID 104 (E): CB 32.383 32.383 30.316 2.067 RESID 104 (E): H 9.085 9.085 8.082 1.003 RESID 105 (V): N 117.602 117.602 125.731 -8.129 RESID 105 (V): HA 5.241 5.241 4.229 1.012 RESID 105 (V): CA 57.055 57.055 61.889 -4.835 RESID 105 (V): CB 35.204 35.204 31.652 3.552 RESID 105 (V): H 8.536 8.536 9.092 -0.556 RESID 106 (G): N 111.023 111.023 116.186 -5.163 RESID 106 (G): CA 46.117 46.117 45.091 1.026 RESID 106 (G): H 8.635 8.635 8.017 0.618 RESID 107 (A): N 127.369 127.369 127.452 -0.083 RESID 107 (A): HA 4.515 4.515 4.674 -0.159 RESID 107 (A): CA 50.477 50.477 49.141 1.336 RESID 107 (A): CB 19.924 19.924 19.532 0.392 RESID 107 (A): H 7.929 7.929 7.976 -0.047 RESID 108 (P): HA 4.494 4.494 4.292 0.202 RESID 108 (P): CA 61.698 61.698 65.598 -3.900 RESID 108 (P): CB 31.900 31.900 32.273 -0.373 RESID 109 (V): N 119.821 119.821 112.296 7.525 RESID 109 (V): HA 4.092 4.092 4.198 -0.106 RESID 109 (V): CA 60.949 60.949 62.859 -1.910 RESID 109 (V): CB 32.389 32.389 32.169 0.220 RESID 109 (V): H 8.303 8.303 7.736 0.567 RESID 110 (T): N 118.171 118.171 115.762 2.409 RESID 110 (T): HA 4.338 4.338 4.528 -0.190 RESID 110 (T): CA 59.028 59.028 63.016 -3.988 RESID 110 (T): CB 67.676 67.676 69.029 -1.353 RESID 110 (T): H 8.209 8.209 7.855 0.354 N HA C CA CB H RESID 10 (S): ----- -0.042 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- 0.265 -0.541 ----- RESID 12 (G): 2.482 ----- ----- 1.026 ----- 0.600 RESID 13 (L): -0.104 0.236 ----- 0.639 0.445 -0.091 RESID 14 (V): 1.098 ----- ----- ----- ----- 0.417 RESID 16 (R): 2.361 -0.144 ----- -0.374 0.363 0.729 RESID 20 (M): ----- 0.199 ----- 0.170 -0.278 ----- RESID 21 (S): -3.360 -0.046 ----- -1.605 -1.326 -0.218 RESID 22 (L): 2.582 0.228 ----- 0.077 0.428 0.313 RESID 23 (D): 1.495 -0.026 ----- 0.012 0.694 0.431 RESID 24 (E): -2.306 0.154 ----- 1.020 -1.202 -0.008 RESID 25 (N): -0.146 0.008 ----- -0.039 0.464 -0.226 RESID 26 (E): 0.984 -0.377 ----- 0.447 -1.646 -0.087 RESID 27 (V): 0.321 -0.295 ----- -0.086 0.475 -0.084 RESID 28 (A): -0.943 0.205 ----- -0.345 3.223 -0.394 RESID 29 (A): 2.929 0.443 ----- -0.770 2.058 0.262 RESID 30 (N): 2.040 0.003 ----- -0.053 -0.881 -0.227 RESID 31 (V): 0.538 -0.089 ----- -0.447 -0.886 0.490 RESID 32 (E): 2.800 -0.227 ----- 0.001 -0.272 -0.067 RESID 33 (T): 0.357 -0.215 ----- -1.448 -1.381 0.346 RESID 34 (R): -0.417 0.053 ----- 0.464 -0.275 0.121 RESID 35 (P): ----- 0.299 ----- -1.892 0.059 ----- RESID 36 (E): 3.263 0.063 ----- -0.698 0.869 0.454 RESID 37 (L): 0.440 0.819 ----- -1.524 0.038 -0.218 RESID 38 (I): -2.125 0.319 ----- -2.001 2.048 0.714 RESID 39 (T): -1.880 0.575 ----- -3.493 -0.393 -0.081 RESID 40 (R): -3.107 0.078 ----- 0.577 2.307 -0.499 RESID 41 (T): -4.696 0.508 ----- -2.504 0.821 -0.033 RESID 42 (E): -5.414 0.156 ----- -0.416 2.547 0.770 RESID 43 (E): 0.292 0.450 ----- -0.812 2.558 0.161 RESID 44 (I): -5.355 0.129 ----- -2.477 2.068 -0.020 RESID 45 (P): ----- -0.420 ----- -0.198 0.036 ----- RESID 46 (F): -4.287 0.200 ----- -1.349 1.513 -1.130 RESID 47 (E): 0.062 0.208 ----- -1.144 0.086 -0.293 RESID 48 (V): -3.919 0.418 ----- -2.225 0.100 0.160 RESID 49 (I): 6.995 -0.223 ----- -0.809 -2.169 0.977 RESID 50 (K): 3.217 0.710 ----- -0.314 1.241 0.127 RESID 51 (K): -0.260 0.040 ----- -1.021 -1.391 0.351 RESID 52 (E): 2.519 -0.473 ----- 0.797 -0.735 0.285 RESID 53 (N): -0.893 0.047 ----- -1.309 0.408 0.776 RESID 54 (P): ----- 0.060 ----- -1.832 0.001 ----- RESID 55 (N): -0.126 0.193 ----- -0.580 1.398 0.066 RESID 56 (L): 0.520 0.241 ----- -1.534 1.430 -0.229 RESID 57 (P): ----- -0.107 ----- -1.087 2.716 ----- RESID 58 (A): 3.491 -0.028 ----- 0.960 0.738 0.540 RESID 59 (G): 0.207 ----- ----- -0.318 ----- 0.428 RESID 60 (Q): 1.895 -0.279 ----- 1.128 -1.551 -0.230 RESID 61 (E): -0.641 0.723 ----- -0.441 1.672 -0.130 RESID 62 (N): -0.989 0.219 ----- -1.210 0.040 0.572 RESID 63 (I): -0.065 -0.556 ----- 2.033 0.851 0.418 RESID 64 (I): 2.831 0.176 ----- -1.576 0.049 0.421 RESID 65 (T): 4.135 -0.073 ----- -1.538 1.141 0.281 RESID 66 (A): 1.109 -0.570 ----- -0.270 -0.068 0.260 RESID 67 (G): -1.579 ----- ----- -0.536 ----- 0.232 RESID 68 (V): 1.332 0.250 ----- 1.101 -1.463 0.760 RESID 69 (K): 0.855 -0.090 ----- 0.545 1.581 0.208 RESID 70 (G): -4.680 ----- ----- -0.774 ----- 0.811 RESID 71 (E): 4.979 0.511 ----- -0.005 2.754 1.189 RESID 72 (R): 2.853 0.153 ----- -1.048 -0.002 0.752 RESID 73 (T): -4.652 0.045 ----- -3.252 -1.044 0.854 RESID 74 (H): -0.831 0.648 ----- -0.717 1.813 0.335 RESID 75 (Y): -1.811 0.061 ----- 1.783 2.089 1.508 RESID 76 (I): 1.657 0.566 ----- -1.553 2.265 0.860 RESID 77 (S): 3.938 0.424 ----- -1.042 -1.145 0.818 RESID 78 (V): 3.012 0.464 ----- -1.427 2.019 1.202 RESID 79 (L): -0.376 -0.058 ----- 0.607 0.959 0.612 RESID 80 (T): 4.691 -0.203 ----- -0.218 -1.917 0.245 RESID 81 (E): -0.849 0.026 ----- -1.236 0.088 0.159 RESID 82 (N): 0.414 -0.094 ----- 0.822 -0.302 0.477 RESID 83 (G): 2.712 ----- ----- 0.343 ----- 0.095 RESID 84 (K): 2.675 -0.026 ----- 0.579 -0.637 0.462 RESID 85 (T): 4.001 0.336 ----- -1.275 -0.521 0.334 RESID 86 (T): -0.704 -0.079 ----- -1.367 -0.319 0.096 RESID 87 (E): 3.117 0.251 ----- -0.001 0.431 0.361 RESID 88 (T): -0.491 -0.094 ----- -1.260 -0.679 0.565 RESID 89 (V): 0.832 0.037 ----- -1.257 -1.123 0.293 RESID 90 (L): 0.552 -0.360 ----- 0.601 -1.298 0.869 RESID 91 (D): -1.822 0.175 ----- -0.341 0.017 0.198 RESID 92 (S): -0.577 2.738 ----- 0.357 -1.820 0.404 RESID 93 (Q): 2.214 0.241 ----- 0.932 2.654 1.002 RESID 94 (V): 3.875 0.037 ----- 1.509 -1.150 0.574 RESID 95 (T): -0.783 -0.228 ----- -0.265 0.427 0.323 RESID 96 (K): 0.953 0.280 ----- -1.180 2.857 -0.272 RESID 97 (E): 6.756 0.177 ----- -0.602 0.416 0.676 RESID 98 (V): -1.023 -0.306 ----- -2.030 1.155 -0.084 RESID 99 (I): -1.843 0.024 ----- -0.572 -0.541 0.581 RESID 100 (N): -3.247 -0.068 ----- 1.851 -2.067 -0.121 RESID 101 (Q): 1.642 -0.678 ----- -0.466 0.737 -0.206 RESID 102 (V): 0.874 0.705 ----- -1.141 -0.108 -0.278 RESID 103 (V): 5.645 -0.440 ----- -0.310 0.195 1.284 RESID 104 (E): 1.653 0.694 ----- -0.522 2.067 1.003 RESID 105 (V): -8.129 1.012 ----- -4.835 3.552 -0.556 RESID 106 (G): -5.163 ----- ----- 1.026 ----- 0.618 RESID 107 (A): -0.083 -0.159 ----- 1.336 0.392 -0.047 RESID 108 (P): ----- 0.202 ----- -3.900 -0.373 ----- RESID 109 (V): 7.525 -0.106 ----- -1.910 0.220 0.567 RESID 110 (T): 2.409 -0.190 ----- -3.988 -1.353 0.354 DATA CS_STAT_INFO N RMS: 2.934 ppm Count: 90 Average Difference: -0.493 +/- 2.908 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 101 Average Difference: -0.089 +/- 0.481 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: 1.402 ppm Count: 95 Average Difference: 0.587 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 89 Average Difference: -0.345 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 90 Average Difference: -0.304 +/- 0.451 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 108.213 2.190 RESID 2 (G): H 8.459 8.459 8.013 0.446 RESID 10 (S): HA 4.435 4.435 4.461 -0.026 RESID 11 (S): CA 57.649 57.649 58.603 -0.954 RESID 11 (S): CB 62.672 62.672 65.064 -2.392 RESID 12 (G): N 110.471 110.471 110.462 0.009 RESID 12 (G): CA 45.312 45.312 44.593 0.719 RESID 12 (G): H 8.365 8.365 8.193 0.172 RESID 13 (L): N 121.432 121.432 121.509 -0.077 RESID 13 (L): HA 4.327 4.327 4.516 -0.189 RESID 13 (L): CA 55.573 55.573 55.146 0.427 RESID 13 (L): CB 42.428 42.428 42.383 0.045 RESID 13 (L): H 8.024 8.024 8.229 -0.205 RESID 14 (V): N 122.309 122.309 118.335 3.974 RESID 14 (V): H 8.062 8.062 8.016 0.046 RESID 16 (R): N 121.951 121.951 117.038 4.913 RESID 16 (R): HA 4.312 4.312 4.462 -0.150 RESID 16 (R): CA 56.102 56.102 54.756 1.346 RESID 16 (R): CB 30.891 30.891 30.619 0.272 RESID 16 (R): H 8.465 8.465 7.414 1.051 RESID 20 (M): HA 4.435 4.435 4.499 -0.064 RESID 20 (M): CA 55.500 55.500 55.247 0.253 RESID 20 (M): CB 32.070 32.070 32.915 -0.845 RESID 21 (S): N 117.005 117.005 116.686 0.319 RESID 21 (S): HA 4.435 4.435 4.321 0.114 RESID 21 (S): CA 57.066 57.066 58.559 -1.493 RESID 21 (S): CB 62.566 62.566 63.760 -1.194 RESID 21 (S): H 8.332 8.332 8.307 0.025 RESID 22 (L): N 124.083 124.083 121.153 2.930 RESID 22 (L): HA 4.348 4.348 4.458 -0.110 RESID 22 (L): CA 55.471 55.471 55.934 -0.463 RESID 22 (L): CB 42.322 42.322 42.781 -0.459 RESID 22 (L): H 8.340 8.340 8.203 0.137 RESID 23 (D): N 120.867 120.867 121.928 -1.061 RESID 23 (D): HA 4.566 4.566 4.865 -0.299 RESID 23 (D): CA 54.687 54.687 54.459 0.228 RESID 23 (D): CB 41.553 41.553 40.312 1.242 RESID 23 (D): H 8.312 8.312 8.544 -0.232 RESID 24 (E): N 121.470 121.470 121.044 0.426 RESID 24 (E): HA 4.566 4.566 4.325 0.241 RESID 24 (E): CA 56.921 56.921 56.453 0.468 RESID 24 (E): CB 30.015 30.015 30.659 -0.644 RESID 24 (E): H 8.411 8.411 8.679 -0.268 RESID 25 (N): N 118.582 118.582 117.611 0.971 RESID 25 (N): HA 4.707 4.707 4.405 0.302 RESID 25 (N): CA 53.593 53.593 53.820 -0.227 RESID 25 (N): CB 39.188 39.188 39.025 0.163 RESID 25 (N): H 8.436 8.436 8.183 0.253 RESID 26 (E): N 121.262 121.262 120.843 0.419 RESID 26 (E): HA 4.247 4.247 4.241 0.006 RESID 26 (E): CA 56.310 56.310 56.896 -0.586 RESID 26 (E): CB 30.342 30.342 30.166 0.176 RESID 26 (E): H 8.196 8.196 8.434 -0.238 RESID 27 (V): N 121.381 121.381 121.024 0.357 RESID 27 (V): HA 4.036 4.036 4.235 -0.199 RESID 27 (V): CA 62.396 62.396 61.780 0.616 RESID 27 (V): CB 32.770 32.770 33.658 -0.888 RESID 27 (V): H 8.092 8.092 8.386 -0.294 RESID 28 (A): N 127.549 127.549 129.757 -2.208 RESID 28 (A): HA 4.300 4.300 4.126 0.174 RESID 28 (A): CA 52.388 52.388 53.573 -1.185 RESID 28 (A): CB 20.383 20.383 18.883 1.500 RESID 28 (A): H 8.280 8.280 8.370 -0.090 RESID 29 (A): N 122.963 122.963 122.636 0.327 RESID 29 (A): HA 4.257 4.257 4.313 -0.056 RESID 29 (A): CA 52.737 52.737 52.787 -0.050 RESID 29 (A): CB 20.585 20.585 19.159 1.426 RESID 29 (A): H 8.182 8.182 7.901 0.281 RESID 30 (N): N 117.863 117.863 118.135 -0.272 RESID 30 (N): HA 4.697 4.697 4.778 -0.081 RESID 30 (N): CA 53.107 53.107 52.446 0.661 RESID 30 (N): CB 38.876 38.876 39.332 -0.456 RESID 30 (N): H 8.323 8.323 8.026 0.297 RESID 31 (V): N 120.074 120.074 116.702 3.372 RESID 31 (V): HA 4.131 4.131 4.248 -0.117 RESID 31 (V): CA 60.983 60.983 61.856 -0.873 RESID 31 (V): CB 32.827 32.827 31.594 1.233 RESID 31 (V): H 8.041 8.041 8.247 -0.206 RESID 32 (E): N 124.378 124.378 119.743 4.635 RESID 32 (E): HA 4.339 4.339 4.140 0.199 RESID 32 (E): CA 56.728 56.728 57.233 -0.505 RESID 32 (E): CB 30.439 30.439 29.654 0.785 RESID 32 (E): H 8.487 8.487 8.059 0.428 RESID 33 (T): N 116.772 116.772 117.511 -0.739 RESID 33 (T): HA 4.312 4.312 4.400 -0.088 RESID 33 (T): CA 60.472 60.472 62.140 -1.668 RESID 33 (T): CB 68.412 68.412 69.813 -1.401 RESID 33 (T): H 8.224 8.224 8.010 0.214 RESID 34 (R): N 124.955 124.955 120.961 3.994 RESID 34 (R): HA 4.732 4.732 4.632 0.100 RESID 34 (R): CA 53.635 53.635 54.707 -1.072 RESID 34 (R): CB 30.581 30.581 31.457 -0.876 RESID 34 (R): H 8.438 8.438 7.968 0.470 RESID 35 (P): HA 4.667 4.667 4.493 0.174 RESID 35 (P): CA 61.995 61.995 62.511 -0.516 RESID 35 (P): CB 32.459 32.459 32.538 -0.080 RESID 36 (E): N 121.398 121.398 119.581 1.817 RESID 36 (E): HA 4.509 4.509 4.506 0.003 RESID 36 (E): CA 55.563 55.563 55.611 -0.048 RESID 36 (E): CB 31.628 31.628 31.120 0.508 RESID 36 (E): H 8.663 8.663 8.549 0.114 RESID 37 (L): N 125.233 125.233 120.818 4.415 RESID 37 (L): HA 5.240 5.240 5.118 0.122 RESID 37 (L): CA 54.120 54.120 53.771 0.349 RESID 37 (L): CB 42.407 42.407 42.254 0.153 RESID 37 (L): H 8.352 8.352 8.438 -0.086 RESID 38 (I): N 121.904 121.904 121.229 0.675 RESID 38 (I): HA 4.775 4.775 4.902 -0.127 RESID 38 (I): CA 58.065 58.065 59.247 -1.182 RESID 38 (I): CB 41.790 41.790 41.114 0.676 RESID 38 (I): H 9.224 9.224 9.202 0.022 RESID 39 (T): N 111.692 111.692 111.113 0.579 RESID 39 (T): HA 5.443 5.443 5.127 0.316 RESID 39 (T): CA 57.825 57.825 60.496 -2.671 RESID 39 (T): CB 70.337 70.337 71.141 -0.804 RESID 39 (T): H 8.077 8.077 8.204 -0.127 RESID 40 (R): N 121.666 121.666 121.768 -0.102 RESID 40 (R): HA 4.707 4.707 4.527 0.180 RESID 40 (R): CA 55.674 55.674 56.435 -0.761 RESID 40 (R): CB 34.932 34.932 33.020 1.912 RESID 40 (R): H 8.558 8.558 8.978 -0.420 RESID 41 (T): N 115.335 115.335 121.830 -6.495 RESID 41 (T): HA 5.345 5.345 4.963 0.382 RESID 41 (T): CA 59.028 59.028 61.611 -2.583 RESID 41 (T): CB 70.332 70.332 69.994 0.338 RESID 41 (T): H 8.532 8.532 8.639 -0.107 RESID 42 (E): N 122.278 122.278 128.445 -6.167 RESID 42 (E): HA 4.705 4.705 4.544 0.161 RESID 42 (E): CA 54.318 54.318 54.755 -0.437 RESID 42 (E): CB 33.984 33.984 31.379 2.605 RESID 42 (E): H 9.049 9.049 8.288 0.761 RESID 43 (E): N 122.782 122.782 122.246 0.536 RESID 43 (E): HA 4.659 4.659 4.415 0.244 RESID 43 (E): CA 56.074 56.074 56.696 -0.622 RESID 43 (E): CB 31.559 31.559 29.420 2.139 RESID 43 (E): H 8.722 8.722 8.640 0.082 RESID 44 (I): N 123.255 123.255 128.408 -5.153 RESID 44 (I): HA 4.557 4.557 4.499 0.058 RESID 44 (I): CA 55.622 55.622 58.104 -2.482 RESID 44 (I): CB 40.902 40.902 39.236 1.666 RESID 44 (I): H 7.740 7.740 7.914 -0.174 RESID 45 (P): HA 4.177 4.177 4.659 -0.482 RESID 45 (P): CA 61.978 61.978 61.899 0.079 RESID 45 (P): CB 32.314 32.314 32.240 0.074 RESID 46 (F): N 114.670 114.670 118.886 -4.216 RESID 46 (F): HA 4.913 4.913 4.762 0.151 RESID 46 (F): CA 54.749 54.749 55.995 -1.246 RESID 46 (F): CB 42.057 42.057 40.673 1.384 RESID 46 (F): H 6.912 6.912 7.842 -0.930 RESID 47 (E): N 120.217 120.217 120.585 -0.368 RESID 47 (E): HA 4.600 4.600 4.324 0.276 RESID 47 (E): CA 54.771 54.771 55.623 -0.852 RESID 47 (E): CB 32.338 32.338 32.173 0.165 RESID 47 (E): H 8.271 8.271 8.597 -0.326 RESID 48 (V): N 121.331 121.331 126.013 -4.682 RESID 48 (V): HA 4.734 4.734 4.247 0.487 RESID 48 (V): CA 61.472 61.472 62.414 -0.942 RESID 48 (V): CB 32.699 32.699 32.515 0.184 RESID 48 (V): H 8.625 8.625 8.426 0.199 RESID 49 (I): N 132.310 132.310 125.857 6.453 RESID 49 (I): HA 4.205 4.205 4.373 -0.168 RESID 49 (I): CA 58.886 58.886 59.713 -0.827 RESID 49 (I): CB 39.037 39.037 41.586 -2.549 RESID 49 (I): H 9.505 9.505 8.094 1.411 RESID 50 (K): N 125.764 125.764 123.214 2.550 RESID 50 (K): HA 5.284 5.284 4.599 0.685 RESID 50 (K): CA 54.802 54.802 54.510 0.292 RESID 50 (K): CB 34.186 34.186 31.850 2.336 RESID 50 (K): H 8.507 8.507 8.346 0.161 RESID 51 (K): N 124.935 124.935 125.092 -0.157 RESID 51 (K): HA 4.608 4.608 4.411 0.197 RESID 51 (K): CA 54.006 54.006 55.105 -1.099 RESID 51 (K): CB 34.756 34.756 34.422 0.334 RESID 51 (K): H 9.066 9.066 8.014 1.052 RESID 52 (E): N 124.186 124.186 123.363 0.823 RESID 52 (E): HA 4.621 4.621 4.824 -0.203 RESID 52 (E): CA 55.931 55.931 55.567 0.364 RESID 52 (E): CB 31.036 31.036 30.589 0.447 RESID 52 (E): H 8.777 8.777 8.649 0.128 RESID 53 (N): N 121.687 121.687 125.729 -4.042 RESID 53 (N): HA 5.240 5.240 5.059 0.181 RESID 53 (N): CA 49.409 49.409 50.867 -1.458 RESID 53 (N): CB 40.473 40.473 39.023 1.450 RESID 53 (N): H 8.890 8.890 8.663 0.227 RESID 54 (P): HA 4.587 4.587 4.342 0.245 RESID 54 (P): CA 62.650 62.650 64.761 -2.111 RESID 54 (P): CB 32.219 32.219 31.913 0.306 RESID 55 (N): N 115.629 115.629 115.906 -0.277 RESID 55 (N): HA 4.695 4.695 4.556 0.139 RESID 55 (N): CA 53.685 53.685 53.484 0.201 RESID 55 (N): CB 39.137 39.137 38.621 0.516 RESID 55 (N): H 8.422 8.422 8.448 -0.026 RESID 56 (L): N 121.277 121.277 120.781 0.496 RESID 56 (L): HA 4.686 4.686 4.346 0.340 RESID 56 (L): CA 52.145 52.145 53.947 -1.802 RESID 56 (L): CB 42.456 42.456 41.972 0.484 RESID 56 (L): H 7.278 7.278 7.278 0.000 RESID 57 (P): HA 4.298 4.298 4.472 -0.174 RESID 57 (P): CA 61.332 61.332 62.389 -1.057 RESID 57 (P): CB 32.232 32.232 30.999 1.233 RESID 58 (A): N 123.896 123.896 121.297 2.599 RESID 58 (A): HA 3.892 3.892 3.887 0.005 RESID 58 (A): CA 53.559 53.559 52.925 0.634 RESID 58 (A): CB 19.480 19.480 18.010 1.470 RESID 58 (A): H 8.263 8.263 8.083 0.180 RESID 59 (G): N 110.843 110.843 108.542 2.301 RESID 59 (G): CA 45.339 45.339 45.045 0.294 RESID 59 (G): H 8.755 8.755 8.558 0.197 RESID 60 (Q): N 121.444 121.444 121.308 0.136 RESID 60 (Q): HA 4.251 4.251 4.319 -0.068 RESID 60 (Q): CA 56.080 56.080 56.464 -0.384 RESID 60 (Q): CB 29.876 29.876 29.478 0.398 RESID 60 (Q): H 7.877 7.877 8.010 -0.133 RESID 61 (E): N 123.364 123.364 125.296 -1.932 RESID 61 (E): HA 5.241 5.241 5.084 0.157 RESID 61 (E): CA 55.012 55.012 54.701 0.311 RESID 61 (E): CB 32.368 32.368 33.020 -0.652 RESID 61 (E): H 8.419 8.419 8.533 -0.114 RESID 62 (N): N 121.499 121.499 123.061 -1.562 RESID 62 (N): HA 5.078 5.078 4.971 0.107 RESID 62 (N): CA 51.617 51.617 51.592 0.026 RESID 62 (N): CB 40.999 40.999 40.848 0.151 RESID 62 (N): H 9.164 9.164 8.285 0.879 RESID 63 (I): N 125.976 125.976 122.314 3.662 RESID 63 (I): HA 3.979 3.979 4.546 -0.567 RESID 63 (I): CA 61.650 61.650 59.462 2.188 RESID 63 (I): CB 37.404 37.404 35.954 1.450 RESID 63 (I): H 9.032 9.032 8.575 0.457 RESID 64 (I): N 130.073 130.073 127.926 2.147 RESID 64 (I): HA 4.139 4.139 3.901 0.238 RESID 64 (I): CA 60.699 60.699 62.700 -2.002 RESID 64 (I): CB 38.029 38.029 37.674 0.355 RESID 64 (I): H 8.876 8.876 8.312 0.564 RESID 65 (T): N 116.771 116.771 113.552 3.219 RESID 65 (T): HA 4.349 4.349 4.382 -0.033 RESID 65 (T): CA 60.066 60.066 61.807 -1.741 RESID 65 (T): CB 71.059 71.059 70.143 0.916 RESID 65 (T): H 7.699 7.699 7.387 0.312 RESID 66 (A): N 130.117 130.117 127.717 2.400 RESID 66 (A): HA 3.928 3.928 4.057 -0.129 RESID 66 (A): CA 51.617 51.617 52.599 -0.982 RESID 66 (A): CB 19.653 19.653 19.443 0.210 RESID 66 (A): H 8.579 8.579 8.239 0.340 RESID 67 (G): N 107.619 107.619 107.742 -0.123 RESID 67 (G): CA 43.606 43.606 43.766 -0.160 RESID 67 (G): H 8.387 8.387 7.939 0.448 RESID 68 (V): N 123.776 123.776 123.326 0.450 RESID 68 (V): HA 4.124 4.124 4.198 -0.074 RESID 68 (V): CA 60.443 60.443 59.814 0.629 RESID 68 (V): CB 34.972 34.972 35.798 -0.826 RESID 68 (V): H 8.966 8.966 8.027 0.939 RESID 69 (K): N 125.803 125.803 127.314 -1.511 RESID 69 (K): HA 4.448 4.448 4.291 0.157 RESID 69 (K): CA 57.012 57.012 58.009 -0.997 RESID 69 (K): CB 33.410 33.410 32.463 0.947 RESID 69 (K): H 8.799 8.799 8.907 -0.108 RESID 70 (G): N 108.188 108.188 111.764 -3.576 RESID 70 (G): CA 43.549 43.549 44.054 -0.505 RESID 70 (G): H 8.858 8.858 8.335 0.523 RESID 71 (E): N 123.030 123.030 118.368 4.662 RESID 71 (E): HA 5.059 5.059 4.704 0.355 RESID 71 (E): CA 56.146 56.146 56.102 0.044 RESID 71 (E): CB 36.142 36.142 34.522 1.620 RESID 71 (E): H 9.538 9.538 8.619 0.919 RESID 72 (R): N 126.426 126.426 123.057 3.369 RESID 72 (R): HA 5.059 5.059 4.865 0.194 RESID 72 (R): CA 54.001 54.001 55.184 -1.183 RESID 72 (R): CB 33.500 33.500 33.583 -0.083 RESID 72 (R): H 9.191 9.191 8.483 0.708 RESID 73 (T): N 120.983 120.983 125.635 -4.652 RESID 73 (T): HA 4.522 4.522 4.490 0.032 RESID 73 (T): CA 60.953 60.953 64.152 -3.199 RESID 73 (T): CB 68.412 68.412 69.318 -0.906 RESID 73 (T): H 9.249 9.249 8.913 0.336 RESID 74 (H): N 125.685 125.685 126.994 -1.309 RESID 74 (H): HA 5.153 5.153 4.624 0.529 RESID 74 (H): CA 54.487 54.487 55.632 -1.145 RESID 74 (H): CB 32.997 32.997 31.172 1.825 RESID 74 (H): H 9.056 9.056 8.795 0.261 RESID 75 (Y): N 123.688 123.688 125.137 -1.449 RESID 75 (Y): HA 4.868 4.868 4.935 -0.067 RESID 75 (Y): CA 56.499 56.499 54.654 1.845 RESID 75 (Y): CB 38.425 38.425 36.758 1.667 RESID 75 (Y): H 8.945 8.945 7.855 1.090 RESID 76 (I): N 125.717 125.717 124.844 0.873 RESID 76 (I): HA 4.800 4.800 4.512 0.288 RESID 76 (I): CA 58.787 58.787 59.727 -0.940 RESID 76 (I): CB 42.034 42.034 40.435 1.599 RESID 76 (I): H 9.079 9.079 8.221 0.858 RESID 77 (S): N 120.473 120.473 119.350 1.123 RESID 77 (S): HA 5.183 5.183 5.177 0.006 RESID 77 (S): CA 55.930 55.930 57.032 -1.101 RESID 77 (S): CB 63.118 63.118 63.836 -0.718 RESID 77 (S): H 9.047 9.047 8.472 0.576 RESID 78 (V): N 128.488 128.488 127.439 1.049 RESID 78 (V): HA 4.729 4.729 4.598 0.131 RESID 78 (V): CA 60.517 60.517 60.802 -0.285 RESID 78 (V): CB 33.685 33.685 32.039 1.646 RESID 78 (V): H 9.301 9.301 8.005 1.296 RESID 79 (L): N 129.698 129.698 131.378 -1.680 RESID 79 (L): HA 4.783 4.783 4.718 0.065 RESID 79 (L): CA 53.873 53.873 53.524 0.349 RESID 79 (L): CB 45.605 45.605 43.806 1.799 RESID 79 (L): H 8.553 8.553 7.972 0.581 RESID 80 (T): N 123.276 123.276 122.767 0.509 RESID 80 (T): HA 5.096 5.096 4.404 0.692 RESID 80 (T): CA 60.231 60.231 63.569 -3.338 RESID 80 (T): CB 68.171 68.171 68.879 -0.708 RESID 80 (T): H 8.754 8.754 8.704 0.050 RESID 81 (E): N 125.405 125.405 128.206 -2.801 RESID 81 (E): HA 4.530 4.530 4.410 0.120 RESID 81 (E): CA 55.372 55.372 55.664 -0.292 RESID 81 (E): CB 32.374 32.374 30.786 1.588 RESID 81 (E): H 8.615 8.615 8.043 0.572 RESID 82 (N): N 124.375 124.375 121.666 2.709 RESID 82 (N): HA 4.360 4.360 4.503 -0.143 RESID 82 (N): CA 54.328 54.328 53.568 0.760 RESID 82 (N): CB 37.432 37.432 37.829 -0.397 RESID 82 (N): H 9.559 9.559 8.973 0.586 RESID 83 (G): N 103.733 103.733 104.704 -0.971 RESID 83 (G): CA 45.359 45.359 45.413 -0.054 RESID 83 (G): H 8.626 8.626 8.455 0.171 RESID 84 (K): N 121.407 121.407 119.858 1.549 RESID 84 (K): HA 4.698 4.698 4.502 0.196 RESID 84 (K): CA 55.182 55.182 54.969 0.213 RESID 84 (K): CB 34.807 34.807 34.412 0.395 RESID 84 (K): H 7.813 7.813 7.896 -0.083 RESID 85 (T): N 121.799 121.799 120.096 1.703 RESID 85 (T): HA 5.194 5.194 4.428 0.766 RESID 85 (T): CA 60.472 60.472 61.975 -1.503 RESID 85 (T): CB 69.134 69.134 69.387 -0.253 RESID 85 (T): H 8.796 8.796 8.364 0.432 RESID 86 (T): N 122.071 122.071 117.081 4.990 RESID 86 (T): HA 4.535 4.535 4.590 -0.055 RESID 86 (T): CA 59.990 59.990 60.557 -0.567 RESID 86 (T): CB 69.856 69.856 71.441 -1.585 RESID 86 (T): H 9.134 9.134 8.359 0.775 RESID 87 (E): N 126.429 126.429 121.946 4.483 RESID 87 (E): HA 5.030 5.030 4.602 0.428 RESID 87 (E): CA 55.029 55.029 54.955 0.074 RESID 87 (E): CB 31.746 31.746 29.890 1.856 RESID 87 (E): H 8.905 8.905 8.614 0.291 RESID 88 (T): N 120.353 120.353 119.067 1.286 RESID 88 (T): HA 4.450 4.450 4.682 -0.232 RESID 88 (T): CA 60.472 60.472 60.532 -0.060 RESID 88 (T): CB 70.646 70.646 70.398 0.248 RESID 88 (T): H 9.016 9.016 8.073 0.943 RESID 89 (V): N 128.484 128.484 125.213 3.271 RESID 89 (V): HA 3.978 3.978 3.900 0.078 RESID 89 (V): CA 62.471 62.471 64.083 -1.612 RESID 89 (V): CB 31.216 31.216 31.990 -0.774 RESID 89 (V): H 9.054 9.054 8.805 0.249 RESID 90 (L): N 130.587 130.587 128.266 2.321 RESID 90 (L): HA 4.325 4.325 4.625 -0.300 RESID 90 (L): CA 56.129 56.129 55.250 0.879 RESID 90 (L): CB 42.958 42.958 44.168 -1.210 RESID 90 (L): H 9.426 9.426 8.536 0.890 RESID 91 (D): N 114.928 114.928 116.916 -1.988 RESID 91 (D): HA 4.846 4.846 4.724 0.122 RESID 91 (D): CA 53.688 53.688 53.839 -0.151 RESID 91 (D): CB 43.521 43.521 44.164 -0.643 RESID 91 (D): H 7.924 7.924 7.893 0.031 RESID 92 (S): N 117.203 117.203 117.957 -0.754 RESID 92 (S): HA 5.519 5.519 2.751 2.768 RESID 92 (S): CA 56.622 56.622 56.616 0.006 RESID 92 (S): CB 63.359 63.359 65.524 -2.165 RESID 92 (S): H 8.376 8.376 8.001 0.375 RESID 93 (Q): N 122.058 122.058 120.294 1.764 RESID 93 (Q): HA 4.731 4.731 4.581 0.150 RESID 93 (Q): CA 54.781 54.781 54.213 0.568 RESID 93 (Q): CB 33.312 33.312 31.157 2.155 RESID 93 (Q): H 9.005 9.005 7.856 1.149 RESID 94 (V): N 125.231 125.231 121.103 4.128 RESID 94 (V): HA 4.233 4.233 4.146 0.087 RESID 94 (V): CA 63.282 63.282 62.739 0.543 RESID 94 (V): CB 30.906 30.906 30.748 0.158 RESID 94 (V): H 9.085 9.085 8.519 0.566 RESID 95 (T): N 121.170 121.170 121.066 0.104 RESID 95 (T): HA 4.384 4.384 4.450 -0.066 RESID 95 (T): CA 60.953 60.953 60.871 0.082 RESID 95 (T): CB 68.653 68.653 68.561 0.092 RESID 95 (T): H 8.521 8.521 8.258 0.263 RESID 96 (K): N 123.236 123.236 122.691 0.545 RESID 96 (K): HA 4.418 4.418 4.078 0.340 RESID 96 (K): CA 56.418 56.418 56.852 -0.434 RESID 96 (K): CB 35.690 35.690 31.331 4.359 RESID 96 (K): H 7.912 7.912 8.470 -0.558 RESID 97 (E): N 125.835 125.835 120.367 5.468 RESID 97 (E): HA 4.151 4.151 4.036 0.115 RESID 97 (E): CA 56.412 56.412 57.220 -0.808 RESID 97 (E): CB 29.948 29.948 30.382 -0.434 RESID 97 (E): H 8.665 8.665 8.445 0.220 RESID 98 (V): N 122.204 122.204 126.042 -3.838 RESID 98 (V): HA 3.915 3.915 4.111 -0.196 RESID 98 (V): CA 60.208 60.208 63.170 -2.962 RESID 98 (V): CB 33.692 33.692 32.509 1.183 RESID 98 (V): H 8.339 8.339 8.382 -0.043 RESID 99 (I): N 127.874 127.874 130.362 -2.488 RESID 99 (I): HA 4.197 4.197 3.981 0.216 RESID 99 (I): CA 60.606 60.606 61.594 -0.988 RESID 99 (I): CB 39.186 39.186 38.327 0.859 RESID 99 (I): H 8.608 8.608 8.090 0.518 RESID 100 (N): N 123.343 123.343 126.607 -3.264 RESID 100 (N): HA 4.914 4.914 4.823 0.091 RESID 100 (N): CA 53.704 53.704 52.472 1.232 RESID 100 (N): CB 37.731 37.731 39.360 -1.629 RESID 100 (N): H 8.446 8.446 8.536 -0.090 RESID 101 (Q): N 120.980 120.980 122.121 -1.141 RESID 101 (Q): HA 4.325 4.325 4.292 0.033 RESID 101 (Q): CA 54.659 54.659 56.865 -2.206 RESID 101 (Q): CB 31.616 31.616 29.712 1.904 RESID 101 (Q): H 8.254 8.254 8.632 -0.378 RESID 102 (V): N 127.057 127.057 124.775 2.282 RESID 102 (V): HA 4.965 4.965 4.277 0.688 RESID 102 (V): CA 60.264 60.264 61.668 -1.404 RESID 102 (V): CB 33.626 33.626 33.101 0.525 RESID 102 (V): H 8.742 8.742 8.144 0.598 RESID 103 (V): N 127.794 127.794 122.345 5.449 RESID 103 (V): HA 4.812 4.812 5.054 -0.242 RESID 103 (V): CA 58.547 58.547 59.721 -1.174 RESID 103 (V): CB 35.718 35.718 32.519 3.199 RESID 103 (V): H 9.160 9.160 7.832 1.328 RESID 104 (E): N 125.160 125.160 127.850 -2.690 RESID 104 (E): HA 5.513 5.513 4.523 0.990 RESID 104 (E): CA 53.721 53.721 55.641 -1.920 RESID 104 (E): CB 32.383 32.383 29.812 2.571 RESID 104 (E): H 9.085 9.085 8.136 0.949 RESID 105 (V): N 117.602 117.602 120.389 -2.787 RESID 105 (V): HA 5.241 5.241 5.354 -0.113 RESID 105 (V): CA 57.055 57.055 59.135 -2.080 RESID 105 (V): CB 35.204 35.204 33.408 1.796 RESID 105 (V): H 8.536 8.536 8.270 0.266 RESID 106 (G): N 111.023 111.023 113.271 -2.248 RESID 106 (G): CA 46.117 46.117 44.882 1.235 RESID 106 (G): H 8.635 8.635 8.323 0.312 RESID 107 (A): N 127.369 127.369 125.424 1.945 RESID 107 (A): HA 4.515 4.515 4.526 -0.011 RESID 107 (A): CA 50.477 50.477 51.228 -0.751 RESID 107 (A): CB 19.924 19.924 20.160 -0.236 RESID 107 (A): H 7.929 7.929 7.802 0.127 RESID 108 (P): HA 4.494 4.494 4.529 -0.035 RESID 108 (P): CA 61.698 61.698 63.178 -1.480 RESID 108 (P): CB 31.900 31.900 31.787 0.113 RESID 109 (V): N 119.821 119.821 120.848 -1.027 RESID 109 (V): HA 4.092 4.092 4.353 -0.261 RESID 109 (V): CA 60.949 60.949 62.643 -1.694 RESID 109 (V): CB 32.389 32.389 32.723 -0.334 RESID 109 (V): H 8.303 8.303 8.607 -0.304 RESID 110 (T): N 118.171 118.171 114.188 3.983 RESID 110 (T): HA 4.338 4.338 4.316 0.022 RESID 110 (T): CA 59.028 59.028 61.503 -2.475 RESID 110 (T): CB 67.676 67.676 69.515 -1.839 RESID 110 (T): H 8.209 8.209 7.970 0.239 N HA C CA CB H RESID 10 (S): ----- -0.026 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.954 -2.392 ----- RESID 12 (G): 0.009 ----- ----- 0.719 ----- 0.172 RESID 13 (L): -0.077 -0.189 ----- 0.427 0.045 -0.205 RESID 14 (V): 3.974 ----- ----- ----- ----- 0.046 RESID 16 (R): 4.913 -0.150 ----- 1.346 0.272 1.051 RESID 20 (M): ----- -0.064 ----- 0.253 -0.845 ----- RESID 21 (S): 0.319 0.114 ----- -1.493 -1.194 0.025 RESID 22 (L): 2.930 -0.110 ----- -0.463 -0.459 0.137 RESID 23 (D): -1.061 -0.299 ----- 0.228 1.242 -0.232 RESID 24 (E): 0.426 0.241 ----- 0.468 -0.644 -0.268 RESID 25 (N): 0.971 0.302 ----- -0.227 0.163 0.253 RESID 26 (E): 0.419 0.006 ----- -0.586 0.176 -0.238 RESID 27 (V): 0.357 -0.199 ----- 0.616 -0.888 -0.294 RESID 28 (A): -2.208 0.174 ----- -1.185 1.500 -0.090 RESID 29 (A): 0.327 -0.056 ----- -0.050 1.426 0.281 RESID 30 (N): -0.272 -0.081 ----- 0.661 -0.456 0.297 RESID 31 (V): 3.372 -0.117 ----- -0.873 1.233 -0.206 RESID 32 (E): 4.635 0.199 ----- -0.505 0.785 0.428 RESID 33 (T): -0.739 -0.088 ----- -1.668 -1.401 0.214 RESID 34 (R): 3.994 0.100 ----- -1.072 -0.876 0.470 RESID 35 (P): ----- 0.174 ----- -0.516 -0.080 ----- RESID 36 (E): 1.817 0.003 ----- -0.048 0.508 0.114 RESID 37 (L): 4.415 0.122 ----- 0.349 0.153 -0.086 RESID 38 (I): 0.675 -0.127 ----- -1.182 0.676 0.022 RESID 39 (T): 0.579 0.316 ----- -2.671 -0.804 -0.127 RESID 40 (R): -0.102 0.180 ----- -0.761 1.912 -0.420 RESID 41 (T): -6.495 0.382 ----- -2.583 0.338 -0.107 RESID 42 (E): -6.167 0.161 ----- -0.437 2.605 0.761 RESID 43 (E): 0.536 0.244 ----- -0.622 2.139 0.082 RESID 44 (I): -5.153 0.058 ----- -2.482 1.666 -0.174 RESID 45 (P): ----- -0.482 ----- 0.079 0.074 ----- RESID 46 (F): -4.216 0.151 ----- -1.246 1.384 -0.930 RESID 47 (E): -0.368 0.276 ----- -0.852 0.165 -0.326 RESID 48 (V): -4.682 0.487 ----- -0.942 0.184 0.199 RESID 49 (I): 6.453 -0.168 ----- -0.827 -2.549 1.411 RESID 50 (K): 2.550 0.685 ----- 0.292 2.336 0.161 RESID 51 (K): -0.157 0.197 ----- -1.099 0.334 1.052 RESID 52 (E): 0.823 -0.203 ----- 0.364 0.447 0.128 RESID 53 (N): -4.042 0.181 ----- -1.458 1.450 0.227 RESID 54 (P): ----- 0.245 ----- -2.111 0.306 ----- RESID 55 (N): -0.277 0.139 ----- 0.201 0.516 -0.026 RESID 56 (L): 0.496 0.340 ----- -1.802 0.484 0.000 RESID 57 (P): ----- -0.174 ----- -1.057 1.233 ----- RESID 58 (A): 2.599 0.005 ----- 0.634 1.470 0.180 RESID 59 (G): 2.301 ----- ----- 0.294 ----- 0.197 RESID 60 (Q): 0.136 -0.068 ----- -0.384 0.398 -0.133 RESID 61 (E): -1.932 0.157 ----- 0.311 -0.652 -0.114 RESID 62 (N): -1.562 0.107 ----- 0.026 0.151 0.879 RESID 63 (I): 3.662 -0.567 ----- 2.188 1.450 0.457 RESID 64 (I): 2.147 0.238 ----- -2.002 0.355 0.564 RESID 65 (T): 3.219 -0.033 ----- -1.741 0.916 0.312 RESID 66 (A): 2.400 -0.129 ----- -0.982 0.210 0.340 RESID 67 (G): -0.123 ----- ----- -0.160 ----- 0.448 RESID 68 (V): 0.450 -0.074 ----- 0.629 -0.826 0.939 RESID 69 (K): -1.511 0.157 ----- -0.997 0.947 -0.108 RESID 70 (G): -3.576 ----- ----- -0.505 ----- 0.523 RESID 71 (E): 4.662 0.355 ----- 0.044 1.620 0.919 RESID 72 (R): 3.369 0.194 ----- -1.183 -0.083 0.708 RESID 73 (T): -4.652 0.032 ----- -3.199 -0.906 0.336 RESID 74 (H): -1.309 0.529 ----- -1.145 1.825 0.261 RESID 75 (Y): -1.449 -0.067 ----- 1.845 1.667 1.090 RESID 76 (I): 0.873 0.288 ----- -0.940 1.599 0.858 RESID 77 (S): 1.123 0.006 ----- -1.101 -0.718 0.576 RESID 78 (V): 1.049 0.131 ----- -0.285 1.646 1.296 RESID 79 (L): -1.680 0.065 ----- 0.349 1.799 0.581 RESID 80 (T): 0.509 0.692 ----- -3.338 -0.708 0.050 RESID 81 (E): -2.801 0.120 ----- -0.292 1.588 0.572 RESID 82 (N): 2.709 -0.143 ----- 0.760 -0.397 0.586 RESID 83 (G): -0.971 ----- ----- -0.054 ----- 0.171 RESID 84 (K): 1.549 0.196 ----- 0.213 0.395 -0.083 RESID 85 (T): 1.703 0.766 ----- -1.503 -0.253 0.432 RESID 86 (T): 4.990 -0.055 ----- -0.567 -1.585 0.775 RESID 87 (E): 4.483 0.428 ----- 0.074 1.856 0.291 RESID 88 (T): 1.286 -0.232 ----- -0.060 0.248 0.943 RESID 89 (V): 3.271 0.078 ----- -1.612 -0.774 0.249 RESID 90 (L): 2.321 -0.300 ----- 0.879 -1.210 0.890 RESID 91 (D): -1.988 0.122 ----- -0.151 -0.643 0.031 RESID 92 (S): -0.754 2.768 ----- 0.006 -2.165 0.375 RESID 93 (Q): 1.764 0.150 ----- 0.568 2.155 1.149 RESID 94 (V): 4.128 0.087 ----- 0.543 0.158 0.566 RESID 95 (T): 0.104 -0.066 ----- 0.082 0.092 0.263 RESID 96 (K): 0.545 0.340 ----- -0.434 4.359 -0.558 RESID 97 (E): 5.468 0.115 ----- -0.808 -0.434 0.220 RESID 98 (V): -3.838 -0.196 ----- -2.962 1.183 -0.043 RESID 99 (I): -2.488 0.216 ----- -0.988 0.859 0.518 RESID 100 (N): -3.264 0.091 ----- 1.232 -1.629 -0.090 RESID 101 (Q): -1.141 0.033 ----- -2.206 1.904 -0.378 RESID 102 (V): 2.282 0.688 ----- -1.404 0.525 0.598 RESID 103 (V): 5.449 -0.242 ----- -1.174 3.199 1.328 RESID 104 (E): -2.690 0.990 ----- -1.920 2.571 0.949 RESID 105 (V): -2.787 -0.113 ----- -2.080 1.796 0.266 RESID 106 (G): -2.248 ----- ----- 1.235 ----- 0.312 RESID 107 (A): 1.945 -0.011 ----- -0.751 -0.236 0.127 RESID 108 (P): ----- -0.035 ----- -1.480 0.113 ----- RESID 109 (V): -1.027 -0.261 ----- -1.694 -0.334 -0.304 RESID 110 (T): 3.983 0.022 ----- -2.475 -1.839 0.239 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 90 Average Difference: -0.487 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 101 Average Difference: -0.085 +/- 0.417 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: 1.243 ppm Count: 95 Average Difference: 0.594 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 89 Average Difference: -0.414 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 90 Average Difference: -0.287 +/- 0.451 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 110.329 0.074 RESID 2 (G): H 8.459 8.459 9.001 -0.542 RESID 10 (S): HA 4.435 4.435 4.524 -0.089 RESID 11 (S): CA 57.649 57.649 57.964 -0.315 RESID 11 (S): CB 62.672 62.672 62.954 -0.282 RESID 12 (G): N 110.471 110.471 114.144 -3.673 RESID 12 (G): CA 45.312 45.312 44.801 0.511 RESID 12 (G): H 8.365 8.365 7.965 0.400 RESID 13 (L): N 121.432 121.432 122.012 -0.580 RESID 13 (L): HA 4.327 4.327 4.678 -0.351 RESID 13 (L): CA 55.573 55.573 54.485 1.088 RESID 13 (L): CB 42.428 42.428 42.234 0.194 RESID 13 (L): H 8.024 8.024 8.244 -0.220 RESID 14 (V): N 122.309 122.309 121.703 0.606 RESID 14 (V): H 8.062 8.062 7.956 0.106 RESID 16 (R): N 121.951 121.951 122.959 -1.008 RESID 16 (R): HA 4.312 4.312 4.416 -0.104 RESID 16 (R): CA 56.102 56.102 55.885 0.217 RESID 16 (R): CB 30.891 30.891 30.482 0.409 RESID 16 (R): H 8.465 8.465 8.762 -0.297 RESID 20 (M): HA 4.435 4.435 4.487 -0.052 RESID 20 (M): CA 55.500 55.500 56.172 -0.672 RESID 20 (M): CB 32.070 32.070 32.335 -0.265 RESID 21 (S): N 117.005 117.005 119.977 -2.972 RESID 21 (S): HA 4.435 4.435 4.474 -0.039 RESID 21 (S): CA 57.066 57.066 58.570 -1.504 RESID 21 (S): CB 62.566 62.566 63.865 -1.299 RESID 21 (S): H 8.332 8.332 8.579 -0.247 RESID 22 (L): N 124.083 124.083 119.695 4.388 RESID 22 (L): HA 4.348 4.348 4.601 -0.253 RESID 22 (L): CA 55.471 55.471 55.744 -0.273 RESID 22 (L): CB 42.322 42.322 42.422 -0.100 RESID 22 (L): H 8.340 8.340 8.296 0.044 RESID 23 (D): N 120.867 120.867 116.567 4.300 RESID 23 (D): HA 4.566 4.566 4.595 -0.029 RESID 23 (D): CA 54.687 54.687 53.880 0.807 RESID 23 (D): CB 41.553 41.553 42.119 -0.566 RESID 23 (D): H 8.312 8.312 7.427 0.885 RESID 24 (E): N 121.470 121.470 118.560 2.910 RESID 24 (E): HA 4.566 4.566 4.338 0.228 RESID 24 (E): CA 56.921 56.921 56.398 0.523 RESID 24 (E): CB 30.015 30.015 30.588 -0.573 RESID 24 (E): H 8.411 8.411 8.681 -0.270 RESID 25 (N): N 118.582 118.582 118.499 0.083 RESID 25 (N): HA 4.707 4.707 4.458 0.249 RESID 25 (N): CA 53.593 53.593 54.245 -0.652 RESID 25 (N): CB 39.188 39.188 38.107 1.081 RESID 25 (N): H 8.436 8.436 8.195 0.241 RESID 26 (E): N 121.262 121.262 122.364 -1.102 RESID 26 (E): HA 4.247 4.247 4.654 -0.407 RESID 26 (E): CA 56.310 56.310 55.876 0.434 RESID 26 (E): CB 30.342 30.342 32.712 -2.370 RESID 26 (E): H 8.196 8.196 8.534 -0.338 RESID 27 (V): N 121.381 121.381 119.407 1.974 RESID 27 (V): HA 4.036 4.036 4.391 -0.355 RESID 27 (V): CA 62.396 62.396 62.082 0.314 RESID 27 (V): CB 32.770 32.770 31.574 1.196 RESID 27 (V): H 8.092 8.092 8.465 -0.373 RESID 28 (A): N 127.549 127.549 129.033 -1.484 RESID 28 (A): HA 4.300 4.300 4.353 -0.053 RESID 28 (A): CA 52.388 52.388 53.219 -0.831 RESID 28 (A): CB 20.383 20.383 19.013 1.370 RESID 28 (A): H 8.280 8.280 8.399 -0.119 RESID 29 (A): N 122.963 122.963 122.527 0.436 RESID 29 (A): HA 4.257 4.257 4.362 -0.105 RESID 29 (A): CA 52.737 52.737 51.646 1.091 RESID 29 (A): CB 20.585 20.585 18.772 1.813 RESID 29 (A): H 8.182 8.182 8.124 0.058 RESID 30 (N): N 117.863 117.863 116.849 1.014 RESID 30 (N): HA 4.697 4.697 4.509 0.188 RESID 30 (N): CA 53.107 53.107 53.477 -0.370 RESID 30 (N): CB 38.876 38.876 38.413 0.463 RESID 30 (N): H 8.323 8.323 8.008 0.315 RESID 31 (V): N 120.074 120.074 120.552 -0.478 RESID 31 (V): HA 4.131 4.131 4.060 0.071 RESID 31 (V): CA 60.983 60.983 63.212 -2.229 RESID 31 (V): CB 32.827 32.827 32.461 0.366 RESID 31 (V): H 8.041 8.041 8.153 -0.112 RESID 32 (E): N 124.378 124.378 124.253 0.125 RESID 32 (E): HA 4.339 4.339 4.643 -0.304 RESID 32 (E): CA 56.728 56.728 56.121 0.607 RESID 32 (E): CB 30.439 30.439 30.320 0.119 RESID 32 (E): H 8.487 8.487 8.761 -0.274 RESID 33 (T): N 116.772 116.772 114.914 1.858 RESID 33 (T): HA 4.312 4.312 4.403 -0.091 RESID 33 (T): CA 60.472 60.472 61.800 -1.328 RESID 33 (T): CB 68.412 68.412 70.196 -1.784 RESID 33 (T): H 8.224 8.224 7.588 0.636 RESID 34 (R): N 124.955 124.955 122.028 2.927 RESID 34 (R): HA 4.732 4.732 4.196 0.536 RESID 34 (R): CA 53.635 53.635 56.158 -2.523 RESID 34 (R): CB 30.581 30.581 29.260 1.321 RESID 34 (R): H 8.438 8.438 8.499 -0.061 RESID 35 (P): HA 4.667 4.667 4.371 0.296 RESID 35 (P): CA 61.995 61.995 64.331 -2.336 RESID 35 (P): CB 32.459 32.459 32.290 0.169 RESID 36 (E): N 121.398 121.398 116.541 4.857 RESID 36 (E): HA 4.509 4.509 4.461 0.048 RESID 36 (E): CA 55.563 55.563 55.350 0.213 RESID 36 (E): CB 31.628 31.628 30.142 1.486 RESID 36 (E): H 8.663 8.663 8.201 0.462 RESID 37 (L): N 125.233 125.233 124.653 0.580 RESID 37 (L): HA 5.240 5.240 4.479 0.761 RESID 37 (L): CA 54.120 54.120 54.579 -0.459 RESID 37 (L): CB 42.407 42.407 42.328 0.079 RESID 37 (L): H 8.352 8.352 8.621 -0.269 RESID 38 (I): N 121.904 121.904 123.263 -1.359 RESID 38 (I): HA 4.775 4.775 4.812 -0.037 RESID 38 (I): CA 58.065 58.065 59.820 -1.755 RESID 38 (I): CB 41.790 41.790 40.404 1.386 RESID 38 (I): H 9.224 9.224 8.435 0.789 RESID 39 (T): N 111.692 111.692 111.573 0.119 RESID 39 (T): HA 5.443 5.443 5.032 0.411 RESID 39 (T): CA 57.825 57.825 61.026 -3.201 RESID 39 (T): CB 70.337 70.337 71.074 -0.737 RESID 39 (T): H 8.077 8.077 8.260 -0.183 RESID 40 (R): N 121.666 121.666 120.351 1.315 RESID 40 (R): HA 4.707 4.707 4.606 0.101 RESID 40 (R): CA 55.674 55.674 55.405 0.269 RESID 40 (R): CB 34.932 34.932 32.380 2.552 RESID 40 (R): H 8.558 8.558 8.992 -0.434 RESID 41 (T): N 115.335 115.335 120.123 -4.788 RESID 41 (T): HA 5.345 5.345 4.883 0.462 RESID 41 (T): CA 59.028 59.028 61.391 -2.363 RESID 41 (T): CB 70.332 70.332 69.950 0.382 RESID 41 (T): H 8.532 8.532 8.675 -0.143 RESID 42 (E): N 122.278 122.278 128.249 -5.971 RESID 42 (E): HA 4.705 4.705 4.576 0.129 RESID 42 (E): CA 54.318 54.318 54.697 -0.379 RESID 42 (E): CB 33.984 33.984 31.444 2.541 RESID 42 (E): H 9.049 9.049 8.309 0.740 RESID 43 (E): N 122.782 122.782 121.861 0.921 RESID 43 (E): HA 4.659 4.659 4.193 0.466 RESID 43 (E): CA 56.074 56.074 56.901 -0.827 RESID 43 (E): CB 31.559 31.559 28.621 2.938 RESID 43 (E): H 8.722 8.722 8.576 0.146 RESID 44 (I): N 123.255 123.255 127.129 -3.874 RESID 44 (I): HA 4.557 4.557 4.336 0.221 RESID 44 (I): CA 55.622 55.622 58.505 -2.882 RESID 44 (I): CB 40.902 40.902 38.193 2.709 RESID 44 (I): H 7.740 7.740 7.727 0.013 RESID 45 (P): HA 4.177 4.177 4.481 -0.304 RESID 45 (P): CA 61.978 61.978 62.174 -0.196 RESID 45 (P): CB 32.314 32.314 32.274 0.040 RESID 46 (F): N 114.670 114.670 118.113 -3.443 RESID 46 (F): HA 4.913 4.913 4.673 0.240 RESID 46 (F): CA 54.749 54.749 56.105 -1.356 RESID 46 (F): CB 42.057 42.057 40.780 1.277 RESID 46 (F): H 6.912 6.912 7.554 -0.642 RESID 47 (E): N 120.217 120.217 121.009 -0.792 RESID 47 (E): HA 4.600 4.600 4.447 0.153 RESID 47 (E): CA 54.771 54.771 55.353 -0.582 RESID 47 (E): CB 32.338 32.338 32.398 -0.060 RESID 47 (E): H 8.271 8.271 8.558 -0.287 RESID 48 (V): N 121.331 121.331 125.713 -4.382 RESID 48 (V): HA 4.734 4.734 4.090 0.644 RESID 48 (V): CA 61.472 61.472 62.809 -1.337 RESID 48 (V): CB 32.699 32.699 32.275 0.424 RESID 48 (V): H 8.625 8.625 8.447 0.178 RESID 49 (I): N 132.310 132.310 124.744 7.566 RESID 49 (I): HA 4.205 4.205 4.459 -0.254 RESID 49 (I): CA 58.886 58.886 60.165 -1.279 RESID 49 (I): CB 39.037 39.037 41.657 -2.620 RESID 49 (I): H 9.505 9.505 8.140 1.365 RESID 50 (K): N 125.764 125.764 122.338 3.426 RESID 50 (K): HA 5.284 5.284 4.756 0.528 RESID 50 (K): CA 54.802 54.802 54.892 -0.090 RESID 50 (K): CB 34.186 34.186 33.311 0.875 RESID 50 (K): H 8.507 8.507 8.276 0.231 RESID 51 (K): N 124.935 124.935 125.535 -0.600 RESID 51 (K): HA 4.608 4.608 4.519 0.089 RESID 51 (K): CA 54.006 54.006 55.052 -1.046 RESID 51 (K): CB 34.756 34.756 34.866 -0.110 RESID 51 (K): H 9.066 9.066 8.072 0.994 RESID 52 (E): N 124.186 124.186 120.282 3.904 RESID 52 (E): HA 4.621 4.621 5.112 -0.491 RESID 52 (E): CA 55.931 55.931 54.728 1.203 RESID 52 (E): CB 31.036 31.036 32.069 -1.033 RESID 52 (E): H 8.777 8.777 8.340 0.437 RESID 53 (N): N 121.687 121.687 122.136 -0.449 RESID 53 (N): HA 5.240 5.240 5.182 0.058 RESID 53 (N): CA 49.409 49.409 50.179 -0.770 RESID 53 (N): CB 40.473 40.473 41.163 -0.690 RESID 53 (N): H 8.890 8.890 8.842 0.048 RESID 54 (P): HA 4.587 4.587 4.703 -0.116 RESID 54 (P): CA 62.650 62.650 64.623 -1.972 RESID 54 (P): CB 32.219 32.219 32.475 -0.256 RESID 55 (N): N 115.629 115.629 115.749 -0.120 RESID 55 (N): HA 4.695 4.695 4.490 0.205 RESID 55 (N): CA 53.685 53.685 54.733 -1.048 RESID 55 (N): CB 39.137 39.137 38.786 0.351 RESID 55 (N): H 8.422 8.422 8.208 0.214 RESID 56 (L): N 121.277 121.277 119.647 1.630 RESID 56 (L): HA 4.686 4.686 4.220 0.466 RESID 56 (L): CA 52.145 52.145 54.212 -2.067 RESID 56 (L): CB 42.456 42.456 41.741 0.715 RESID 56 (L): H 7.278 7.278 7.458 -0.180 RESID 57 (P): HA 4.298 4.298 4.446 -0.147 RESID 57 (P): CA 61.332 61.332 62.291 -0.959 RESID 57 (P): CB 32.232 32.232 31.143 1.089 RESID 58 (A): N 123.896 123.896 121.663 2.233 RESID 58 (A): HA 3.892 3.892 4.056 -0.164 RESID 58 (A): CA 53.559 53.559 52.778 0.781 RESID 58 (A): CB 19.480 19.480 18.450 1.030 RESID 58 (A): H 8.263 8.263 7.717 0.546 RESID 59 (G): N 110.843 110.843 109.926 0.917 RESID 59 (G): CA 45.339 45.339 45.523 -0.184 RESID 59 (G): H 8.755 8.755 8.560 0.195 RESID 60 (Q): N 121.444 121.444 119.031 2.413 RESID 60 (Q): HA 4.251 4.251 4.558 -0.307 RESID 60 (Q): CA 56.080 56.080 54.850 1.230 RESID 60 (Q): CB 29.876 29.876 30.927 -1.051 RESID 60 (Q): H 7.877 7.877 7.933 -0.056 RESID 61 (E): N 123.364 123.364 124.623 -1.259 RESID 61 (E): HA 5.241 5.241 5.196 0.045 RESID 61 (E): CA 55.012 55.012 55.053 -0.041 RESID 61 (E): CB 32.368 32.368 32.502 -0.134 RESID 61 (E): H 8.419 8.419 8.666 -0.247 RESID 62 (N): N 121.499 121.499 121.879 -0.380 RESID 62 (N): HA 5.078 5.078 4.964 0.114 RESID 62 (N): CA 51.617 51.617 51.679 -0.062 RESID 62 (N): CB 40.999 40.999 40.561 0.438 RESID 62 (N): H 9.164 9.164 8.441 0.723 RESID 63 (I): N 125.976 125.976 121.639 4.337 RESID 63 (I): HA 3.979 3.979 4.205 -0.226 RESID 63 (I): CA 61.650 61.650 59.794 1.856 RESID 63 (I): CB 37.404 37.404 35.904 1.500 RESID 63 (I): H 9.032 9.032 8.643 0.389 RESID 64 (I): N 130.073 130.073 129.528 0.545 RESID 64 (I): HA 4.139 4.139 4.014 0.125 RESID 64 (I): CA 60.699 60.699 62.501 -1.802 RESID 64 (I): CB 38.029 38.029 37.871 0.158 RESID 64 (I): H 8.876 8.876 9.114 -0.238 RESID 65 (T): N 116.771 116.771 113.898 2.873 RESID 65 (T): HA 4.349 4.349 4.388 -0.039 RESID 65 (T): CA 60.066 60.066 61.560 -1.494 RESID 65 (T): CB 71.059 71.059 69.480 1.579 RESID 65 (T): H 7.699 7.699 7.460 0.239 RESID 66 (A): N 130.117 130.117 127.711 2.406 RESID 66 (A): HA 3.928 3.928 4.113 -0.185 RESID 66 (A): CA 51.617 51.617 52.664 -1.047 RESID 66 (A): CB 19.653 19.653 19.154 0.499 RESID 66 (A): H 8.579 8.579 8.247 0.332 RESID 67 (G): N 107.619 107.619 111.816 -4.197 RESID 67 (G): CA 43.606 43.606 44.521 -0.915 RESID 67 (G): H 8.387 8.387 8.080 0.307 RESID 68 (V): N 123.776 123.776 123.601 0.175 RESID 68 (V): HA 4.124 4.124 4.019 0.105 RESID 68 (V): CA 60.443 60.443 59.342 1.101 RESID 68 (V): CB 34.972 34.972 35.570 -0.598 RESID 68 (V): H 8.966 8.966 8.317 0.649 RESID 69 (K): N 125.803 125.803 125.508 0.295 RESID 69 (K): HA 4.448 4.448 4.438 0.010 RESID 69 (K): CA 57.012 57.012 57.537 -0.525 RESID 69 (K): CB 33.410 33.410 31.940 1.470 RESID 69 (K): H 8.799 8.799 8.860 -0.061 RESID 70 (G): N 108.188 108.188 113.386 -5.198 RESID 70 (G): CA 43.549 43.549 44.226 -0.677 RESID 70 (G): H 8.858 8.858 8.314 0.544 RESID 71 (E): N 123.030 123.030 118.610 4.420 RESID 71 (E): HA 5.059 5.059 4.610 0.449 RESID 71 (E): CA 56.146 56.146 56.327 -0.181 RESID 71 (E): CB 36.142 36.142 34.177 1.965 RESID 71 (E): H 9.538 9.538 8.447 1.091 RESID 72 (R): N 126.426 126.426 123.431 2.995 RESID 72 (R): HA 5.059 5.059 4.857 0.202 RESID 72 (R): CA 54.001 54.001 55.119 -1.118 RESID 72 (R): CB 33.500 33.500 33.492 0.008 RESID 72 (R): H 9.191 9.191 8.432 0.759 RESID 73 (T): N 120.983 120.983 125.487 -4.504 RESID 73 (T): HA 4.522 4.522 4.448 0.074 RESID 73 (T): CA 60.953 60.953 64.292 -3.339 RESID 73 (T): CB 68.412 68.412 69.442 -1.030 RESID 73 (T): H 9.249 9.249 8.644 0.605 RESID 74 (H): N 125.685 125.685 126.204 -0.519 RESID 74 (H): HA 5.153 5.153 4.510 0.643 RESID 74 (H): CA 54.487 54.487 55.382 -0.895 RESID 74 (H): CB 32.997 32.997 31.113 1.884 RESID 74 (H): H 9.056 9.056 8.563 0.493 RESID 75 (Y): N 123.688 123.688 125.513 -1.825 RESID 75 (Y): HA 4.868 4.868 4.840 0.028 RESID 75 (Y): CA 56.499 56.499 54.617 1.883 RESID 75 (Y): CB 38.425 38.425 36.454 1.971 RESID 75 (Y): H 8.945 8.945 7.654 1.291 RESID 76 (I): N 125.717 125.717 124.504 1.213 RESID 76 (I): HA 4.800 4.800 4.333 0.467 RESID 76 (I): CA 58.787 58.787 60.209 -1.422 RESID 76 (I): CB 42.034 42.034 39.051 2.983 RESID 76 (I): H 9.079 9.079 8.130 0.949 RESID 77 (S): N 120.473 120.473 120.848 -0.375 RESID 77 (S): HA 5.183 5.183 4.652 0.531 RESID 77 (S): CA 55.930 55.930 58.553 -2.623 RESID 77 (S): CB 63.118 63.118 63.843 -0.725 RESID 77 (S): H 9.047 9.047 8.428 0.619 RESID 78 (V): N 128.488 128.488 127.668 0.820 RESID 78 (V): HA 4.729 4.729 4.145 0.584 RESID 78 (V): CA 60.517 60.517 62.779 -2.262 RESID 78 (V): CB 33.685 33.685 31.749 1.936 RESID 78 (V): H 9.301 9.301 8.105 1.196 RESID 79 (L): N 129.698 129.698 130.595 -0.897 RESID 79 (L): HA 4.783 4.783 4.812 -0.029 RESID 79 (L): CA 53.873 53.873 53.696 0.177 RESID 79 (L): CB 45.605 45.605 45.760 -0.154 RESID 79 (L): H 8.553 8.553 7.905 0.648 RESID 80 (T): N 123.276 123.276 123.694 -0.418 RESID 80 (T): HA 5.096 5.096 4.808 0.288 RESID 80 (T): CA 60.231 60.231 62.867 -2.635 RESID 80 (T): CB 68.171 68.171 69.446 -1.275 RESID 80 (T): H 8.754 8.754 8.731 0.023 RESID 81 (E): N 125.405 125.405 128.168 -2.763 RESID 81 (E): HA 4.530 4.530 4.497 0.033 RESID 81 (E): CA 55.372 55.372 55.435 -0.063 RESID 81 (E): CB 32.374 32.374 30.570 1.804 RESID 81 (E): H 8.615 8.615 8.706 -0.091 RESID 82 (N): N 124.375 124.375 122.156 2.219 RESID 82 (N): HA 4.360 4.360 4.490 -0.130 RESID 82 (N): CA 54.328 54.328 53.805 0.523 RESID 82 (N): CB 37.432 37.432 37.367 0.065 RESID 82 (N): H 9.559 9.559 9.059 0.500 RESID 83 (G): N 103.733 103.733 104.362 -0.629 RESID 83 (G): CA 45.359 45.359 45.008 0.352 RESID 83 (G): H 8.626 8.626 8.426 0.200 RESID 84 (K): N 121.407 121.407 119.317 2.090 RESID 84 (K): HA 4.698 4.698 4.559 0.139 RESID 84 (K): CA 55.182 55.182 54.413 0.769 RESID 84 (K): CB 34.807 34.807 34.876 -0.069 RESID 84 (K): H 7.813 7.813 7.855 -0.042 RESID 85 (T): N 121.799 121.799 124.019 -2.220 RESID 85 (T): HA 5.194 5.194 4.646 0.548 RESID 85 (T): CA 60.472 60.472 62.664 -2.192 RESID 85 (T): CB 69.134 69.134 68.392 0.742 RESID 85 (T): H 8.796 8.796 8.698 0.098 RESID 86 (T): N 122.071 122.071 121.877 0.194 RESID 86 (T): HA 4.535 4.535 4.317 0.218 RESID 86 (T): CA 59.990 59.990 63.157 -3.167 RESID 86 (T): CB 69.856 69.856 69.343 0.513 RESID 86 (T): H 9.134 9.134 8.848 0.286 RESID 87 (E): N 126.429 126.429 125.333 1.096 RESID 87 (E): HA 5.030 5.030 4.593 0.437 RESID 87 (E): CA 55.029 55.029 54.618 0.411 RESID 87 (E): CB 31.746 31.746 29.345 2.401 RESID 87 (E): H 8.905 8.905 8.536 0.369 RESID 88 (T): N 120.353 120.353 118.617 1.736 RESID 88 (T): HA 4.450 4.450 4.523 -0.073 RESID 88 (T): CA 60.472 60.472 61.576 -1.104 RESID 88 (T): CB 70.646 70.646 71.493 -0.847 RESID 88 (T): H 9.016 9.016 8.206 0.810 RESID 89 (V): N 128.484 128.484 127.148 1.336 RESID 89 (V): HA 3.978 3.978 4.325 -0.347 RESID 89 (V): CA 62.471 62.471 61.653 0.818 RESID 89 (V): CB 31.216 31.216 32.691 -1.475 RESID 89 (V): H 9.054 9.054 8.805 0.249 RESID 90 (L): N 130.587 130.587 122.322 8.265 RESID 90 (L): HA 4.325 4.325 4.821 -0.496 RESID 90 (L): CA 56.129 56.129 54.496 1.633 RESID 90 (L): CB 42.958 42.958 43.498 -0.540 RESID 90 (L): H 9.426 9.426 8.507 0.919 RESID 91 (D): N 114.928 114.928 119.436 -4.508 RESID 91 (D): HA 4.846 4.846 4.584 0.262 RESID 91 (D): CA 53.688 53.688 54.740 -1.052 RESID 91 (D): CB 43.521 43.521 43.320 0.201 RESID 91 (D): H 7.924 7.924 7.799 0.125 RESID 92 (S): N 117.203 117.203 118.468 -1.265 RESID 92 (S): HA 5.519 5.519 2.861 2.658 RESID 92 (S): CA 56.622 56.622 56.841 -0.219 RESID 92 (S): CB 63.359 63.359 64.870 -1.511 RESID 92 (S): H 8.376 8.376 7.899 0.477 RESID 93 (Q): N 122.058 122.058 122.414 -0.356 RESID 93 (Q): HA 4.731 4.731 4.461 0.270 RESID 93 (Q): CA 54.781 54.781 54.432 0.349 RESID 93 (Q): CB 33.312 33.312 30.939 2.373 RESID 93 (Q): H 9.005 9.005 8.151 0.854 RESID 94 (V): N 125.231 125.231 120.587 4.644 RESID 94 (V): HA 4.233 4.233 4.063 0.170 RESID 94 (V): CA 63.282 63.282 62.491 0.791 RESID 94 (V): CB 30.906 30.906 31.441 -0.534 RESID 94 (V): H 9.085 9.085 8.525 0.560 RESID 95 (T): N 121.170 121.170 121.347 -0.177 RESID 95 (T): HA 4.384 4.384 4.453 -0.069 RESID 95 (T): CA 60.953 60.953 61.031 -0.078 RESID 95 (T): CB 68.653 68.653 68.438 0.215 RESID 95 (T): H 8.521 8.521 8.464 0.057 RESID 96 (K): N 123.236 123.236 122.206 1.030 RESID 96 (K): HA 4.418 4.418 4.067 0.351 RESID 96 (K): CA 56.418 56.418 56.759 -0.341 RESID 96 (K): CB 35.690 35.690 31.451 4.239 RESID 96 (K): H 7.912 7.912 8.513 -0.601 RESID 97 (E): N 125.835 125.835 119.250 6.585 RESID 97 (E): HA 4.151 4.151 4.030 0.121 RESID 97 (E): CA 56.412 56.412 57.795 -1.383 RESID 97 (E): CB 29.948 29.948 30.291 -0.343 RESID 97 (E): H 8.665 8.665 8.312 0.353 RESID 98 (V): N 122.204 122.204 124.571 -2.367 RESID 98 (V): HA 3.915 3.915 4.200 -0.285 RESID 98 (V): CA 60.208 60.208 62.809 -2.601 RESID 98 (V): CB 33.692 33.692 32.666 1.026 RESID 98 (V): H 8.339 8.339 8.258 0.081 RESID 99 (I): N 127.874 127.874 129.708 -1.834 RESID 99 (I): HA 4.197 4.197 4.204 -0.007 RESID 99 (I): CA 60.606 60.606 58.967 1.639 RESID 99 (I): CB 39.186 39.186 37.332 1.854 RESID 99 (I): H 8.608 8.608 8.281 0.327 RESID 100 (N): N 123.343 123.343 125.823 -2.480 RESID 100 (N): HA 4.914 4.914 4.869 0.045 RESID 100 (N): CA 53.704 53.704 51.730 1.974 RESID 100 (N): CB 37.731 37.731 39.302 -1.571 RESID 100 (N): H 8.446 8.446 8.540 -0.094 RESID 101 (Q): N 120.980 120.980 121.271 -0.291 RESID 101 (Q): HA 4.325 4.325 4.332 -0.007 RESID 101 (Q): CA 54.659 54.659 56.853 -2.194 RESID 101 (Q): CB 31.616 31.616 29.477 2.139 RESID 101 (Q): H 8.254 8.254 8.622 -0.368 RESID 102 (V): N 127.057 127.057 127.627 -0.570 RESID 102 (V): HA 4.965 4.965 4.338 0.627 RESID 102 (V): CA 60.264 60.264 61.009 -0.745 RESID 102 (V): CB 33.626 33.626 32.407 1.219 RESID 102 (V): H 8.742 8.742 8.166 0.576 RESID 103 (V): N 127.794 127.794 126.705 1.089 RESID 103 (V): HA 4.812 4.812 5.063 -0.251 RESID 103 (V): CA 58.547 58.547 59.381 -0.834 RESID 103 (V): CB 35.718 35.718 35.121 0.597 RESID 103 (V): H 9.160 9.160 8.039 1.121 RESID 104 (E): N 125.160 125.160 125.230 -0.070 RESID 104 (E): HA 5.513 5.513 4.740 0.773 RESID 104 (E): CA 53.721 53.721 54.925 -1.204 RESID 104 (E): CB 32.383 32.383 31.639 0.744 RESID 104 (E): H 9.085 9.085 8.311 0.774 RESID 105 (V): N 117.602 117.602 124.098 -6.496 RESID 105 (V): HA 5.241 5.241 4.793 0.448 RESID 105 (V): CA 57.055 57.055 60.701 -3.646 RESID 105 (V): CB 35.204 35.204 32.352 2.852 RESID 105 (V): H 8.536 8.536 9.063 -0.527 RESID 106 (G): N 111.023 111.023 116.075 -5.052 RESID 106 (G): CA 46.117 46.117 45.066 1.051 RESID 106 (G): H 8.635 8.635 8.411 0.224 RESID 107 (A): N 127.369 127.369 127.596 -0.227 RESID 107 (A): HA 4.515 4.515 4.967 -0.452 RESID 107 (A): CA 50.477 50.477 48.657 1.820 RESID 107 (A): CB 19.924 19.924 20.054 -0.130 RESID 107 (A): H 7.929 7.929 7.705 0.224 RESID 108 (P): HA 4.494 4.494 4.461 0.033 RESID 108 (P): CA 61.698 61.698 62.064 -0.366 RESID 108 (P): CB 31.900 31.900 32.279 -0.379 RESID 109 (V): N 119.821 119.821 119.636 0.185 RESID 109 (V): HA 4.092 4.092 3.929 0.163 RESID 109 (V): CA 60.949 60.949 63.360 -2.411 RESID 109 (V): CB 32.389 32.389 31.990 0.399 RESID 109 (V): H 8.303 8.303 8.136 0.167 RESID 110 (T): N 118.171 118.171 122.323 -4.152 RESID 110 (T): HA 4.338 4.338 4.467 -0.129 RESID 110 (T): CA 59.028 59.028 61.510 -2.482 RESID 110 (T): CB 67.676 67.676 69.550 -1.875 RESID 110 (T): H 8.209 8.209 8.161 0.048 N HA C CA CB H RESID 10 (S): ----- -0.089 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.315 -0.282 ----- RESID 12 (G): -3.673 ----- ----- 0.511 ----- 0.400 RESID 13 (L): -0.580 -0.351 ----- 1.088 0.194 -0.220 RESID 14 (V): 0.606 ----- ----- ----- ----- 0.106 RESID 16 (R): -1.008 -0.104 ----- 0.217 0.409 -0.297 RESID 20 (M): ----- -0.052 ----- -0.672 -0.265 ----- RESID 21 (S): -2.972 -0.039 ----- -1.504 -1.299 -0.247 RESID 22 (L): 4.388 -0.253 ----- -0.273 -0.100 0.044 RESID 23 (D): 4.300 -0.029 ----- 0.807 -0.566 0.885 RESID 24 (E): 2.910 0.228 ----- 0.523 -0.573 -0.270 RESID 25 (N): 0.083 0.249 ----- -0.652 1.081 0.241 RESID 26 (E): -1.102 -0.407 ----- 0.434 -2.370 -0.338 RESID 27 (V): 1.974 -0.355 ----- 0.314 1.196 -0.373 RESID 28 (A): -1.484 -0.053 ----- -0.831 1.370 -0.119 RESID 29 (A): 0.436 -0.105 ----- 1.091 1.813 0.058 RESID 30 (N): 1.014 0.188 ----- -0.370 0.463 0.315 RESID 31 (V): -0.478 0.071 ----- -2.229 0.366 -0.112 RESID 32 (E): 0.125 -0.304 ----- 0.607 0.119 -0.274 RESID 33 (T): 1.858 -0.091 ----- -1.328 -1.784 0.636 RESID 34 (R): 2.927 0.536 ----- -2.523 1.321 -0.061 RESID 35 (P): ----- 0.296 ----- -2.336 0.169 ----- RESID 36 (E): 4.857 0.048 ----- 0.213 1.486 0.462 RESID 37 (L): 0.580 0.761 ----- -0.459 0.079 -0.269 RESID 38 (I): -1.359 -0.037 ----- -1.755 1.386 0.789 RESID 39 (T): 0.119 0.411 ----- -3.201 -0.737 -0.183 RESID 40 (R): 1.315 0.101 ----- 0.269 2.552 -0.434 RESID 41 (T): -4.788 0.462 ----- -2.363 0.382 -0.143 RESID 42 (E): -5.971 0.129 ----- -0.379 2.541 0.740 RESID 43 (E): 0.921 0.466 ----- -0.827 2.938 0.146 RESID 44 (I): -3.874 0.221 ----- -2.882 2.709 0.013 RESID 45 (P): ----- -0.304 ----- -0.196 0.040 ----- RESID 46 (F): -3.443 0.240 ----- -1.356 1.277 -0.642 RESID 47 (E): -0.792 0.153 ----- -0.582 -0.060 -0.287 RESID 48 (V): -4.382 0.644 ----- -1.337 0.424 0.178 RESID 49 (I): 7.566 -0.254 ----- -1.279 -2.620 1.365 RESID 50 (K): 3.426 0.528 ----- -0.090 0.875 0.231 RESID 51 (K): -0.600 0.089 ----- -1.046 -0.110 0.994 RESID 52 (E): 3.904 -0.491 ----- 1.203 -1.033 0.437 RESID 53 (N): -0.449 0.058 ----- -0.770 -0.690 0.048 RESID 54 (P): ----- -0.116 ----- -1.972 -0.256 ----- RESID 55 (N): -0.120 0.205 ----- -1.048 0.351 0.214 RESID 56 (L): 1.630 0.466 ----- -2.067 0.715 -0.180 RESID 57 (P): ----- -0.147 ----- -0.959 1.089 ----- RESID 58 (A): 2.233 -0.164 ----- 0.781 1.030 0.546 RESID 59 (G): 0.917 ----- ----- -0.184 ----- 0.195 RESID 60 (Q): 2.413 -0.307 ----- 1.230 -1.051 -0.056 RESID 61 (E): -1.259 0.045 ----- -0.041 -0.134 -0.247 RESID 62 (N): -0.380 0.114 ----- -0.062 0.438 0.723 RESID 63 (I): 4.337 -0.226 ----- 1.856 1.500 0.389 RESID 64 (I): 0.545 0.125 ----- -1.802 0.158 -0.238 RESID 65 (T): 2.873 -0.039 ----- -1.494 1.579 0.239 RESID 66 (A): 2.406 -0.185 ----- -1.047 0.499 0.332 RESID 67 (G): -4.197 ----- ----- -0.915 ----- 0.307 RESID 68 (V): 0.175 0.105 ----- 1.101 -0.598 0.649 RESID 69 (K): 0.295 0.010 ----- -0.525 1.470 -0.061 RESID 70 (G): -5.198 ----- ----- -0.677 ----- 0.544 RESID 71 (E): 4.420 0.449 ----- -0.181 1.965 1.091 RESID 72 (R): 2.995 0.202 ----- -1.118 0.008 0.759 RESID 73 (T): -4.504 0.074 ----- -3.339 -1.030 0.605 RESID 74 (H): -0.519 0.643 ----- -0.895 1.884 0.493 RESID 75 (Y): -1.825 0.028 ----- 1.883 1.971 1.291 RESID 76 (I): 1.213 0.467 ----- -1.422 2.983 0.949 RESID 77 (S): -0.375 0.531 ----- -2.623 -0.725 0.619 RESID 78 (V): 0.820 0.584 ----- -2.262 1.936 1.196 RESID 79 (L): -0.897 -0.029 ----- 0.177 -0.154 0.648 RESID 80 (T): -0.418 0.288 ----- -2.635 -1.275 0.023 RESID 81 (E): -2.763 0.033 ----- -0.063 1.804 -0.091 RESID 82 (N): 2.219 -0.130 ----- 0.523 0.065 0.500 RESID 83 (G): -0.629 ----- ----- 0.352 ----- 0.200 RESID 84 (K): 2.090 0.139 ----- 0.769 -0.069 -0.042 RESID 85 (T): -2.220 0.548 ----- -2.192 0.742 0.098 RESID 86 (T): 0.194 0.218 ----- -3.167 0.513 0.286 RESID 87 (E): 1.096 0.437 ----- 0.411 2.401 0.369 RESID 88 (T): 1.736 -0.073 ----- -1.104 -0.847 0.810 RESID 89 (V): 1.336 -0.347 ----- 0.818 -1.475 0.249 RESID 90 (L): 8.265 -0.496 ----- 1.633 -0.540 0.919 RESID 91 (D): -4.508 0.262 ----- -1.052 0.201 0.125 RESID 92 (S): -1.265 2.658 ----- -0.219 -1.511 0.477 RESID 93 (Q): -0.356 0.270 ----- 0.349 2.373 0.854 RESID 94 (V): 4.644 0.170 ----- 0.791 -0.534 0.560 RESID 95 (T): -0.177 -0.069 ----- -0.078 0.215 0.057 RESID 96 (K): 1.030 0.351 ----- -0.341 4.239 -0.601 RESID 97 (E): 6.585 0.121 ----- -1.383 -0.343 0.353 RESID 98 (V): -2.367 -0.285 ----- -2.601 1.026 0.081 RESID 99 (I): -1.834 -0.007 ----- 1.639 1.854 0.327 RESID 100 (N): -2.480 0.045 ----- 1.974 -1.571 -0.094 RESID 101 (Q): -0.291 -0.007 ----- -2.194 2.139 -0.368 RESID 102 (V): -0.570 0.627 ----- -0.745 1.219 0.576 RESID 103 (V): 1.089 -0.251 ----- -0.834 0.597 1.121 RESID 104 (E): -0.070 0.773 ----- -1.204 0.744 0.774 RESID 105 (V): -6.496 0.448 ----- -3.646 2.852 -0.527 RESID 106 (G): -5.052 ----- ----- 1.051 ----- 0.224 RESID 107 (A): -0.227 -0.452 ----- 1.820 -0.130 0.224 RESID 108 (P): ----- 0.033 ----- -0.366 -0.379 ----- RESID 109 (V): 0.185 0.163 ----- -2.411 0.399 0.167 RESID 110 (T): -4.152 -0.129 ----- -2.482 -1.875 0.048 DATA CS_STAT_INFO N RMS: 2.878 ppm Count: 90 Average Difference: -0.100 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 101 Average Difference: -0.083 +/- 0.451 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: 1.459 ppm Count: 95 Average Difference: 0.616 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 89 Average Difference: -0.462 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 90 Average Difference: -0.244 +/- 0.456 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 111.241 -0.838 RESID 2 (G): H 8.459 8.459 8.256 0.203 RESID 10 (S): HA 4.435 4.435 4.203 0.232 RESID 11 (S): CA 57.649 57.649 58.228 -0.579 RESID 11 (S): CB 62.672 62.672 63.646 -0.974 RESID 12 (G): N 110.471 110.471 112.609 -2.138 RESID 12 (G): CA 45.312 45.312 44.741 0.571 RESID 12 (G): H 8.365 8.365 8.705 -0.340 RESID 13 (L): N 121.432 121.432 125.075 -3.643 RESID 13 (L): HA 4.327 4.327 4.439 -0.112 RESID 13 (L): CA 55.573 55.573 54.207 1.366 RESID 13 (L): CB 42.428 42.428 40.532 1.896 RESID 13 (L): H 8.024 8.024 7.977 0.047 RESID 14 (V): N 122.309 122.309 126.147 -3.838 RESID 14 (V): H 8.062 8.062 7.775 0.287 RESID 16 (R): N 121.951 121.951 121.401 0.550 RESID 16 (R): HA 4.312 4.312 4.201 0.111 RESID 16 (R): CA 56.102 56.102 57.052 -0.950 RESID 16 (R): CB 30.891 30.891 30.062 0.829 RESID 16 (R): H 8.465 8.465 8.597 -0.132 RESID 20 (M): HA 4.435 4.435 4.540 -0.105 RESID 20 (M): CA 55.500 55.500 56.609 -1.109 RESID 20 (M): CB 32.070 32.070 33.599 -1.529 RESID 21 (S): N 117.005 117.005 115.947 1.058 RESID 21 (S): HA 4.435 4.435 4.449 -0.014 RESID 21 (S): CA 57.066 57.066 59.592 -2.526 RESID 21 (S): CB 62.566 62.566 63.586 -1.020 RESID 21 (S): H 8.332 8.332 8.206 0.126 RESID 22 (L): N 124.083 124.083 121.738 2.345 RESID 22 (L): HA 4.348 4.348 4.256 0.092 RESID 22 (L): CA 55.471 55.471 56.154 -0.683 RESID 22 (L): CB 42.322 42.322 41.929 0.393 RESID 22 (L): H 8.340 8.340 7.643 0.697 RESID 23 (D): N 120.867 120.867 117.176 3.691 RESID 23 (D): HA 4.566 4.566 4.292 0.274 RESID 23 (D): CA 54.687 54.687 55.612 -0.925 RESID 23 (D): CB 41.553 41.553 41.423 0.130 RESID 23 (D): H 8.312 8.312 8.332 -0.020 RESID 24 (E): N 121.470 121.470 121.667 -0.197 RESID 24 (E): HA 4.566 4.566 4.281 0.285 RESID 24 (E): CA 56.921 56.921 57.146 -0.225 RESID 24 (E): CB 30.015 30.015 30.640 -0.625 RESID 24 (E): H 8.411 8.411 8.371 0.040 RESID 25 (N): N 118.582 118.582 123.709 -5.127 RESID 25 (N): HA 4.707 4.707 4.848 -0.141 RESID 25 (N): CA 53.593 53.593 53.099 0.494 RESID 25 (N): CB 39.188 39.188 38.529 0.659 RESID 25 (N): H 8.436 8.436 8.591 -0.155 RESID 26 (E): N 121.262 121.262 122.039 -0.777 RESID 26 (E): HA 4.247 4.247 4.479 -0.232 RESID 26 (E): CA 56.310 56.310 55.314 0.996 RESID 26 (E): CB 30.342 30.342 30.628 -0.286 RESID 26 (E): H 8.196 8.196 8.281 -0.085 RESID 27 (V): N 121.381 121.381 121.415 -0.034 RESID 27 (V): HA 4.036 4.036 4.000 0.036 RESID 27 (V): CA 62.396 62.396 62.344 0.052 RESID 27 (V): CB 32.770 32.770 31.800 0.970 RESID 27 (V): H 8.092 8.092 8.290 -0.198 RESID 28 (A): N 127.549 127.549 132.170 -4.621 RESID 28 (A): HA 4.300 4.300 4.381 -0.081 RESID 28 (A): CA 52.388 52.388 52.052 0.336 RESID 28 (A): CB 20.383 20.383 18.924 1.460 RESID 28 (A): H 8.280 8.280 8.420 -0.140 RESID 29 (A): N 122.963 122.963 126.881 -3.918 RESID 29 (A): HA 4.257 4.257 4.564 -0.307 RESID 29 (A): CA 52.737 52.737 52.547 0.190 RESID 29 (A): CB 20.585 20.585 19.283 1.302 RESID 29 (A): H 8.182 8.182 8.289 -0.107 RESID 30 (N): N 117.863 117.863 120.626 -2.763 RESID 30 (N): HA 4.697 4.697 4.975 -0.278 RESID 30 (N): CA 53.107 53.107 53.067 0.040 RESID 30 (N): CB 38.876 38.876 39.411 -0.535 RESID 30 (N): H 8.323 8.323 8.644 -0.321 RESID 31 (V): N 120.074 120.074 117.310 2.764 RESID 31 (V): HA 4.131 4.131 4.163 -0.032 RESID 31 (V): CA 60.983 60.983 63.852 -2.869 RESID 31 (V): CB 32.827 32.827 32.009 0.818 RESID 31 (V): H 8.041 8.041 8.039 0.002 RESID 32 (E): N 124.378 124.378 119.578 4.800 RESID 32 (E): HA 4.339 4.339 4.465 -0.126 RESID 32 (E): CA 56.728 56.728 55.676 1.052 RESID 32 (E): CB 30.439 30.439 31.426 -0.987 RESID 32 (E): H 8.487 8.487 7.910 0.577 RESID 33 (T): N 116.772 116.772 113.377 3.395 RESID 33 (T): HA 4.312 4.312 4.450 -0.138 RESID 33 (T): CA 60.472 60.472 61.990 -1.518 RESID 33 (T): CB 68.412 68.412 69.394 -0.982 RESID 33 (T): H 8.224 8.224 8.454 -0.230 RESID 34 (R): N 124.955 124.955 120.932 4.023 RESID 34 (R): HA 4.732 4.732 4.646 0.086 RESID 34 (R): CA 53.635 53.635 54.189 -0.554 RESID 34 (R): CB 30.581 30.581 30.964 -0.383 RESID 34 (R): H 8.438 8.438 7.824 0.614 RESID 35 (P): HA 4.667 4.667 4.333 0.334 RESID 35 (P): CA 61.995 61.995 64.116 -2.121 RESID 35 (P): CB 32.459 32.459 32.244 0.215 RESID 36 (E): N 121.398 121.398 116.572 4.826 RESID 36 (E): HA 4.509 4.509 4.504 0.005 RESID 36 (E): CA 55.563 55.563 55.264 0.299 RESID 36 (E): CB 31.628 31.628 30.642 0.986 RESID 36 (E): H 8.663 8.663 8.106 0.557 RESID 37 (L): N 125.233 125.233 125.558 -0.325 RESID 37 (L): HA 5.240 5.240 4.908 0.332 RESID 37 (L): CA 54.120 54.120 54.040 0.080 RESID 37 (L): CB 42.407 42.407 42.451 -0.044 RESID 37 (L): H 8.352 8.352 8.589 -0.237 RESID 38 (I): N 121.904 121.904 122.413 -0.509 RESID 38 (I): HA 4.775 4.775 4.794 -0.019 RESID 38 (I): CA 58.065 58.065 59.735 -1.670 RESID 38 (I): CB 41.790 41.790 39.549 2.241 RESID 38 (I): H 9.224 9.224 8.915 0.309 RESID 39 (T): N 111.692 111.692 110.647 1.045 RESID 39 (T): HA 5.443 5.443 5.245 0.198 RESID 39 (T): CA 57.825 57.825 60.666 -2.841 RESID 39 (T): CB 70.337 70.337 71.349 -1.012 RESID 39 (T): H 8.077 8.077 8.257 -0.180 RESID 40 (R): N 121.666 121.666 121.307 0.359 RESID 40 (R): HA 4.707 4.707 4.531 0.176 RESID 40 (R): CA 55.674 55.674 56.068 -0.394 RESID 40 (R): CB 34.932 34.932 33.240 1.692 RESID 40 (R): H 8.558 8.558 8.961 -0.403 RESID 41 (T): N 115.335 115.335 120.898 -5.563 RESID 41 (T): HA 5.345 5.345 4.936 0.409 RESID 41 (T): CA 59.028 59.028 61.822 -2.794 RESID 41 (T): CB 70.332 70.332 70.036 0.296 RESID 41 (T): H 8.532 8.532 8.670 -0.138 RESID 42 (E): N 122.278 122.278 127.242 -4.964 RESID 42 (E): HA 4.705 4.705 4.554 0.151 RESID 42 (E): CA 54.318 54.318 54.150 0.168 RESID 42 (E): CB 33.984 33.984 31.031 2.953 RESID 42 (E): H 9.049 9.049 8.828 0.221 RESID 43 (E): N 122.782 122.782 123.630 -0.848 RESID 43 (E): HA 4.659 4.659 4.219 0.440 RESID 43 (E): CA 56.074 56.074 56.674 -0.600 RESID 43 (E): CB 31.559 31.559 28.792 2.767 RESID 43 (E): H 8.722 8.722 8.639 0.083 RESID 44 (I): N 123.255 123.255 128.168 -4.913 RESID 44 (I): HA 4.557 4.557 4.446 0.111 RESID 44 (I): CA 55.622 55.622 58.175 -2.553 RESID 44 (I): CB 40.902 40.902 38.780 2.122 RESID 44 (I): H 7.740 7.740 7.776 -0.036 RESID 45 (P): HA 4.177 4.177 4.571 -0.394 RESID 45 (P): CA 61.978 61.978 62.107 -0.129 RESID 45 (P): CB 32.314 32.314 32.430 -0.116 RESID 46 (F): N 114.670 114.670 117.920 -3.250 RESID 46 (F): HA 4.913 4.913 4.727 0.186 RESID 46 (F): CA 54.749 54.749 56.544 -1.796 RESID 46 (F): CB 42.057 42.057 40.489 1.568 RESID 46 (F): H 6.912 6.912 7.935 -1.023 RESID 47 (E): N 120.217 120.217 119.971 0.246 RESID 47 (E): HA 4.600 4.600 4.441 0.159 RESID 47 (E): CA 54.771 54.771 55.850 -1.079 RESID 47 (E): CB 32.338 32.338 32.833 -0.495 RESID 47 (E): H 8.271 8.271 8.662 -0.392 RESID 48 (V): N 121.331 121.331 123.854 -2.523 RESID 48 (V): HA 4.734 4.734 4.190 0.544 RESID 48 (V): CA 61.472 61.472 63.022 -1.550 RESID 48 (V): CB 32.699 32.699 32.613 0.086 RESID 48 (V): H 8.625 8.625 8.360 0.265 RESID 49 (I): N 132.310 132.310 125.808 6.502 RESID 49 (I): HA 4.205 4.205 4.421 -0.216 RESID 49 (I): CA 58.886 58.886 59.962 -1.076 RESID 49 (I): CB 39.037 39.037 41.035 -1.998 RESID 49 (I): H 9.505 9.505 8.069 1.436 RESID 50 (K): N 125.764 125.764 124.688 1.076 RESID 50 (K): HA 5.284 5.284 4.459 0.825 RESID 50 (K): CA 54.802 54.802 55.757 -0.955 RESID 50 (K): CB 34.186 34.186 32.968 1.218 RESID 50 (K): H 8.507 8.507 8.445 0.062 RESID 51 (K): N 124.935 124.935 125.869 -0.934 RESID 51 (K): HA 4.608 4.608 4.618 -0.010 RESID 51 (K): CA 54.006 54.006 54.235 -0.229 RESID 51 (K): CB 34.756 34.756 33.816 0.940 RESID 51 (K): H 9.066 9.066 8.469 0.597 RESID 52 (E): N 124.186 124.186 120.433 3.753 RESID 52 (E): HA 4.621 4.621 4.449 0.172 RESID 52 (E): CA 55.931 55.931 56.184 -0.253 RESID 52 (E): CB 31.036 31.036 30.095 0.941 RESID 52 (E): H 8.777 8.777 8.557 0.220 RESID 53 (N): N 121.687 121.687 124.946 -3.259 RESID 53 (N): HA 5.240 5.240 5.107 0.133 RESID 53 (N): CA 49.409 49.409 49.839 -0.430 RESID 53 (N): CB 40.473 40.473 39.218 1.255 RESID 53 (N): H 8.890 8.890 9.090 -0.200 RESID 54 (P): HA 4.587 4.587 4.340 0.247 RESID 54 (P): CA 62.650 62.650 64.769 -2.119 RESID 54 (P): CB 32.219 32.219 32.213 0.006 RESID 55 (N): N 115.629 115.629 115.680 -0.051 RESID 55 (N): HA 4.695 4.695 4.583 0.112 RESID 55 (N): CA 53.685 53.685 54.002 -0.317 RESID 55 (N): CB 39.137 39.137 38.992 0.145 RESID 55 (N): H 8.422 8.422 8.203 0.219 RESID 56 (L): N 121.277 121.277 120.753 0.524 RESID 56 (L): HA 4.686 4.686 4.493 0.193 RESID 56 (L): CA 52.145 52.145 53.073 -0.928 RESID 56 (L): CB 42.456 42.456 42.179 0.277 RESID 56 (L): H 7.278 7.278 7.365 -0.087 RESID 57 (P): HA 4.298 4.298 4.481 -0.183 RESID 57 (P): CA 61.332 61.332 62.245 -0.913 RESID 57 (P): CB 32.232 32.232 30.955 1.277 RESID 58 (A): N 123.896 123.896 120.996 2.900 RESID 58 (A): HA 3.892 3.892 3.988 -0.096 RESID 58 (A): CA 53.559 53.559 52.806 0.753 RESID 58 (A): CB 19.480 19.480 18.329 1.151 RESID 58 (A): H 8.263 8.263 7.908 0.355 RESID 59 (G): N 110.843 110.843 108.871 1.972 RESID 59 (G): CA 45.339 45.339 45.288 0.051 RESID 59 (G): H 8.755 8.755 8.455 0.300 RESID 60 (Q): N 121.444 121.444 121.334 0.110 RESID 60 (Q): HA 4.251 4.251 4.267 -0.016 RESID 60 (Q): CA 56.080 56.080 56.540 -0.460 RESID 60 (Q): CB 29.876 29.876 29.511 0.365 RESID 60 (Q): H 7.877 7.877 8.046 -0.169 RESID 61 (E): N 123.364 123.364 125.755 -2.391 RESID 61 (E): HA 5.241 5.241 4.744 0.497 RESID 61 (E): CA 55.012 55.012 55.045 -0.033 RESID 61 (E): CB 32.368 32.368 31.990 0.378 RESID 61 (E): H 8.419 8.419 8.555 -0.136 RESID 62 (N): N 121.499 121.499 123.987 -2.488 RESID 62 (N): HA 5.078 5.078 4.975 0.103 RESID 62 (N): CA 51.617 51.617 51.935 -0.318 RESID 62 (N): CB 40.999 40.999 40.089 0.910 RESID 62 (N): H 9.164 9.164 8.236 0.928 RESID 63 (I): N 125.976 125.976 123.356 2.620 RESID 63 (I): HA 3.979 3.979 4.223 -0.244 RESID 63 (I): CA 61.650 61.650 59.679 1.971 RESID 63 (I): CB 37.404 37.404 35.548 1.856 RESID 63 (I): H 9.032 9.032 8.734 0.298 RESID 64 (I): N 130.073 130.073 128.564 1.509 RESID 64 (I): HA 4.139 4.139 3.937 0.202 RESID 64 (I): CA 60.699 60.699 63.667 -2.968 RESID 64 (I): CB 38.029 38.029 38.446 -0.417 RESID 64 (I): H 8.876 8.876 8.409 0.467 RESID 65 (T): N 116.771 116.771 115.044 1.727 RESID 65 (T): HA 4.349 4.349 4.423 -0.074 RESID 65 (T): CA 60.066 60.066 61.330 -1.264 RESID 65 (T): CB 71.059 71.059 70.115 0.944 RESID 65 (T): H 7.699 7.699 7.484 0.215 RESID 66 (A): N 130.117 130.117 128.692 1.425 RESID 66 (A): HA 3.928 3.928 4.099 -0.171 RESID 66 (A): CA 51.617 51.617 52.534 -0.917 RESID 66 (A): CB 19.653 19.653 19.404 0.249 RESID 66 (A): H 8.579 8.579 8.253 0.326 RESID 67 (G): N 107.619 107.619 108.929 -1.310 RESID 67 (G): CA 43.606 43.606 43.925 -0.319 RESID 67 (G): H 8.387 8.387 8.070 0.317 RESID 68 (V): N 123.776 123.776 123.732 0.044 RESID 68 (V): HA 4.124 4.124 4.106 0.018 RESID 68 (V): CA 60.443 60.443 60.795 -0.353 RESID 68 (V): CB 34.972 34.972 35.566 -0.595 RESID 68 (V): H 8.966 8.966 8.303 0.663 RESID 69 (K): N 125.803 125.803 127.889 -2.086 RESID 69 (K): HA 4.448 4.448 4.382 0.066 RESID 69 (K): CA 57.012 57.012 57.355 -0.343 RESID 69 (K): CB 33.410 33.410 31.311 2.099 RESID 69 (K): H 8.799 8.799 8.909 -0.110 RESID 70 (G): N 108.188 108.188 112.864 -4.676 RESID 70 (G): CA 43.549 43.549 44.780 -1.231 RESID 70 (G): H 8.858 8.858 7.984 0.874 RESID 71 (E): N 123.030 123.030 119.732 3.298 RESID 71 (E): HA 5.059 5.059 4.637 0.422 RESID 71 (E): CA 56.146 56.146 56.600 -0.454 RESID 71 (E): CB 36.142 36.142 31.903 4.239 RESID 71 (E): H 9.538 9.538 8.288 1.250 RESID 72 (R): N 126.426 126.426 126.142 0.284 RESID 72 (R): HA 5.059 5.059 4.875 0.184 RESID 72 (R): CA 54.001 54.001 54.556 -0.555 RESID 72 (R): CB 33.500 33.500 32.504 0.996 RESID 72 (R): H 9.191 9.191 7.996 1.195 RESID 73 (T): N 120.983 120.983 122.028 -1.045 RESID 73 (T): HA 4.522 4.522 4.474 0.048 RESID 73 (T): CA 60.953 60.953 64.034 -3.081 RESID 73 (T): CB 68.412 68.412 69.582 -1.170 RESID 73 (T): H 9.249 9.249 8.452 0.797 RESID 74 (H): N 125.685 125.685 124.854 0.831 RESID 74 (H): HA 5.153 5.153 4.767 0.386 RESID 74 (H): CA 54.487 54.487 54.708 -0.221 RESID 74 (H): CB 32.997 32.997 32.116 0.881 RESID 74 (H): H 9.056 9.056 8.679 0.377 RESID 75 (Y): N 123.688 123.688 124.683 -0.995 RESID 75 (Y): HA 4.868 4.868 4.974 -0.106 RESID 75 (Y): CA 56.499 56.499 54.935 1.563 RESID 75 (Y): CB 38.425 38.425 37.465 0.960 RESID 75 (Y): H 8.945 8.945 7.770 1.175 RESID 76 (I): N 125.717 125.717 123.574 2.143 RESID 76 (I): HA 4.800 4.800 4.419 0.381 RESID 76 (I): CA 58.787 58.787 59.626 -0.839 RESID 76 (I): CB 42.034 42.034 40.934 1.100 RESID 76 (I): H 9.079 9.079 8.622 0.457 RESID 77 (S): N 120.473 120.473 117.600 2.873 RESID 77 (S): HA 5.183 5.183 4.822 0.361 RESID 77 (S): CA 55.930 55.930 57.728 -1.798 RESID 77 (S): CB 63.118 63.118 64.306 -1.188 RESID 77 (S): H 9.047 9.047 7.994 1.053 RESID 78 (V): N 128.488 128.488 127.314 1.174 RESID 78 (V): HA 4.729 4.729 4.154 0.575 RESID 78 (V): CA 60.517 60.517 61.751 -1.234 RESID 78 (V): CB 33.685 33.685 30.968 2.717 RESID 78 (V): H 9.301 9.301 8.040 1.261 RESID 79 (L): N 129.698 129.698 129.703 -0.005 RESID 79 (L): HA 4.783 4.783 4.647 0.136 RESID 79 (L): CA 53.873 53.873 53.467 0.406 RESID 79 (L): CB 45.605 45.605 43.217 2.388 RESID 79 (L): H 8.553 8.553 8.220 0.333 RESID 80 (T): N 123.276 123.276 120.824 2.452 RESID 80 (T): HA 5.096 5.096 4.728 0.368 RESID 80 (T): CA 60.231 60.231 61.838 -1.607 RESID 80 (T): CB 68.171 68.171 67.951 0.220 RESID 80 (T): H 8.754 8.754 8.804 -0.050 RESID 81 (E): N 125.405 125.405 125.639 -0.234 RESID 81 (E): HA 4.530 4.530 4.593 -0.063 RESID 81 (E): CA 55.372 55.372 55.351 0.021 RESID 81 (E): CB 32.374 32.374 30.749 1.625 RESID 81 (E): H 8.615 8.615 8.742 -0.127 RESID 82 (N): N 124.375 124.375 123.097 1.278 RESID 82 (N): HA 4.360 4.360 4.398 -0.038 RESID 82 (N): CA 54.328 54.328 53.735 0.593 RESID 82 (N): CB 37.432 37.432 37.165 0.267 RESID 82 (N): H 9.559 9.559 9.192 0.367 RESID 83 (G): N 103.733 103.733 103.458 0.275 RESID 83 (G): CA 45.359 45.359 45.261 0.098 RESID 83 (G): H 8.626 8.626 8.424 0.202 RESID 84 (K): N 121.407 121.407 119.046 2.361 RESID 84 (K): HA 4.698 4.698 4.485 0.213 RESID 84 (K): CA 55.182 55.182 55.072 0.110 RESID 84 (K): CB 34.807 34.807 34.593 0.214 RESID 84 (K): H 7.813 7.813 7.917 -0.104 RESID 85 (T): N 121.799 121.799 119.186 2.613 RESID 85 (T): HA 5.194 5.194 4.973 0.221 RESID 85 (T): CA 60.472 60.472 61.127 -0.655 RESID 85 (T): CB 69.134 69.134 69.236 -0.102 RESID 85 (T): H 8.796 8.796 8.485 0.311 RESID 86 (T): N 122.071 122.071 121.781 0.290 RESID 86 (T): HA 4.535 4.535 4.422 0.113 RESID 86 (T): CA 59.990 59.990 62.194 -2.204 RESID 86 (T): CB 69.856 69.856 69.603 0.253 RESID 86 (T): H 9.134 9.134 8.150 0.984 RESID 87 (E): N 126.429 126.429 127.607 -1.178 RESID 87 (E): HA 5.030 5.030 4.462 0.568 RESID 87 (E): CA 55.029 55.029 55.959 -0.930 RESID 87 (E): CB 31.746 31.746 29.426 2.320 RESID 87 (E): H 8.905 8.905 8.728 0.177 RESID 88 (T): N 120.353 120.353 117.296 3.057 RESID 88 (T): HA 4.450 4.450 4.570 -0.120 RESID 88 (T): CA 60.472 60.472 60.192 0.280 RESID 88 (T): CB 70.646 70.646 70.040 0.606 RESID 88 (T): H 9.016 9.016 7.846 1.170 RESID 89 (V): N 128.484 128.484 124.638 3.846 RESID 89 (V): HA 3.978 3.978 3.860 0.118 RESID 89 (V): CA 62.471 62.471 63.694 -1.224 RESID 89 (V): CB 31.216 31.216 31.772 -0.556 RESID 89 (V): H 9.054 9.054 8.761 0.293 RESID 90 (L): N 130.587 130.587 128.921 1.666 RESID 90 (L): HA 4.325 4.325 4.612 -0.287 RESID 90 (L): CA 56.129 56.129 54.639 1.490 RESID 90 (L): CB 42.958 42.958 43.105 -0.147 RESID 90 (L): H 9.426 9.426 8.607 0.819 RESID 91 (D): N 114.928 114.928 116.148 -1.220 RESID 91 (D): HA 4.846 4.846 4.635 0.211 RESID 91 (D): CA 53.688 53.688 54.197 -0.509 RESID 91 (D): CB 43.521 43.521 44.152 -0.631 RESID 91 (D): H 7.924 7.924 7.822 0.102 RESID 92 (S): N 117.203 117.203 115.467 1.736 RESID 92 (S): HA 5.519 5.519 2.537 2.982 RESID 92 (S): CA 56.622 56.622 56.383 0.239 RESID 92 (S): CB 63.359 63.359 65.110 -1.751 RESID 92 (S): H 8.376 8.376 8.014 0.362 RESID 93 (Q): N 122.058 122.058 119.295 2.763 RESID 93 (Q): HA 4.731 4.731 4.625 0.106 RESID 93 (Q): CA 54.781 54.781 53.995 0.786 RESID 93 (Q): CB 33.312 33.312 32.635 0.677 RESID 93 (Q): H 9.005 9.005 8.167 0.838 RESID 94 (V): N 125.231 125.231 121.934 3.297 RESID 94 (V): HA 4.233 4.233 4.232 0.001 RESID 94 (V): CA 63.282 63.282 62.014 1.268 RESID 94 (V): CB 30.906 30.906 31.937 -1.031 RESID 94 (V): H 9.085 9.085 8.547 0.538 RESID 95 (T): N 121.170 121.170 122.598 -1.428 RESID 95 (T): HA 4.384 4.384 4.605 -0.221 RESID 95 (T): CA 60.953 60.953 61.106 -0.153 RESID 95 (T): CB 68.653 68.653 68.255 0.398 RESID 95 (T): H 8.521 8.521 8.346 0.175 RESID 96 (K): N 123.236 123.236 125.262 -2.026 RESID 96 (K): HA 4.418 4.418 4.223 0.195 RESID 96 (K): CA 56.418 56.418 57.307 -0.889 RESID 96 (K): CB 35.690 35.690 32.860 2.830 RESID 96 (K): H 7.912 7.912 8.168 -0.256 RESID 97 (E): N 125.835 125.835 118.065 7.770 RESID 97 (E): HA 4.151 4.151 4.078 0.073 RESID 97 (E): CA 56.412 56.412 57.168 -0.756 RESID 97 (E): CB 29.948 29.948 29.544 0.404 RESID 97 (E): H 8.665 8.665 8.393 0.272 RESID 98 (V): N 122.204 122.204 122.785 -0.581 RESID 98 (V): HA 3.915 3.915 4.184 -0.269 RESID 98 (V): CA 60.208 60.208 62.725 -2.517 RESID 98 (V): CB 33.692 33.692 32.497 1.195 RESID 98 (V): H 8.339 8.339 8.237 0.102 RESID 99 (I): N 127.874 127.874 129.872 -1.998 RESID 99 (I): HA 4.197 4.197 3.976 0.221 RESID 99 (I): CA 60.606 60.606 60.926 -0.320 RESID 99 (I): CB 39.186 39.186 37.002 2.184 RESID 99 (I): H 8.608 8.608 8.105 0.503 RESID 100 (N): N 123.343 123.343 126.631 -3.288 RESID 100 (N): HA 4.914 4.914 4.839 0.075 RESID 100 (N): CA 53.704 53.704 52.281 1.423 RESID 100 (N): CB 37.731 37.731 39.629 -1.898 RESID 100 (N): H 8.446 8.446 8.475 -0.029 RESID 101 (Q): N 120.980 120.980 123.464 -2.484 RESID 101 (Q): HA 4.325 4.325 4.241 0.084 RESID 101 (Q): CA 54.659 54.659 56.449 -1.790 RESID 101 (Q): CB 31.616 31.616 28.257 3.359 RESID 101 (Q): H 8.254 8.254 8.683 -0.429 RESID 102 (V): N 127.057 127.057 127.803 -0.746 RESID 102 (V): HA 4.965 4.965 4.089 0.876 RESID 102 (V): CA 60.264 60.264 62.690 -2.425 RESID 102 (V): CB 33.626 33.626 31.444 2.182 RESID 102 (V): H 8.742 8.742 8.856 -0.114 RESID 103 (V): N 127.794 127.794 121.327 6.467 RESID 103 (V): HA 4.812 4.812 5.245 -0.433 RESID 103 (V): CA 58.547 58.547 59.093 -0.545 RESID 103 (V): CB 35.718 35.718 34.857 0.861 RESID 103 (V): H 9.160 9.160 7.628 1.532 RESID 104 (E): N 125.160 125.160 125.959 -0.799 RESID 104 (E): HA 5.513 5.513 4.622 0.891 RESID 104 (E): CA 53.721 53.721 54.741 -1.020 RESID 104 (E): CB 32.383 32.383 30.893 1.490 RESID 104 (E): H 9.085 9.085 7.969 1.116 RESID 105 (V): N 117.602 117.602 125.120 -7.518 RESID 105 (V): HA 5.241 5.241 4.916 0.325 RESID 105 (V): CA 57.055 57.055 60.398 -3.344 RESID 105 (V): CB 35.204 35.204 32.491 2.713 RESID 105 (V): H 8.536 8.536 7.778 0.758 RESID 106 (G): N 111.023 111.023 112.511 -1.488 RESID 106 (G): CA 46.117 46.117 44.875 1.242 RESID 106 (G): H 8.635 8.635 8.267 0.368 RESID 107 (A): N 127.369 127.369 125.965 1.404 RESID 107 (A): HA 4.515 4.515 4.505 0.011 RESID 107 (A): CA 50.477 50.477 51.214 -0.737 RESID 107 (A): CB 19.924 19.924 20.207 -0.283 RESID 107 (A): H 7.929 7.929 7.931 -0.002 RESID 108 (P): HA 4.494 4.494 4.587 -0.093 RESID 108 (P): CA 61.698 61.698 62.951 -1.253 RESID 108 (P): CB 31.900 31.900 31.301 0.599 RESID 109 (V): N 119.821 119.821 121.483 -1.662 RESID 109 (V): HA 4.092 4.092 4.486 -0.394 RESID 109 (V): CA 60.949 60.949 61.627 -0.678 RESID 109 (V): CB 32.389 32.389 32.650 -0.261 RESID 109 (V): H 8.303 8.303 8.012 0.291 RESID 110 (T): N 118.171 118.171 115.819 2.352 RESID 110 (T): HA 4.338 4.338 4.696 -0.358 RESID 110 (T): CA 59.028 59.028 62.049 -3.021 RESID 110 (T): CB 67.676 67.676 69.007 -1.331 RESID 110 (T): H 8.209 8.209 9.248 -1.039 N HA C CA CB H RESID 10 (S): ----- 0.232 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.579 -0.974 ----- RESID 12 (G): -2.138 ----- ----- 0.571 ----- -0.340 RESID 13 (L): -3.643 -0.112 ----- 1.366 1.896 0.047 RESID 14 (V): -3.838 ----- ----- ----- ----- 0.287 RESID 16 (R): 0.550 0.111 ----- -0.950 0.829 -0.132 RESID 20 (M): ----- -0.105 ----- -1.109 -1.529 ----- RESID 21 (S): 1.058 -0.014 ----- -2.526 -1.020 0.126 RESID 22 (L): 2.345 0.092 ----- -0.683 0.393 0.697 RESID 23 (D): 3.691 0.274 ----- -0.925 0.130 -0.020 RESID 24 (E): -0.197 0.285 ----- -0.225 -0.625 0.040 RESID 25 (N): -5.127 -0.141 ----- 0.494 0.659 -0.155 RESID 26 (E): -0.777 -0.232 ----- 0.996 -0.286 -0.085 RESID 27 (V): -0.034 0.036 ----- 0.052 0.970 -0.198 RESID 28 (A): -4.621 -0.081 ----- 0.336 1.460 -0.140 RESID 29 (A): -3.918 -0.307 ----- 0.190 1.302 -0.107 RESID 30 (N): -2.763 -0.278 ----- 0.040 -0.535 -0.321 RESID 31 (V): 2.764 -0.032 ----- -2.869 0.818 0.002 RESID 32 (E): 4.800 -0.126 ----- 1.052 -0.987 0.577 RESID 33 (T): 3.395 -0.138 ----- -1.518 -0.982 -0.230 RESID 34 (R): 4.023 0.086 ----- -0.554 -0.383 0.614 RESID 35 (P): ----- 0.334 ----- -2.121 0.215 ----- RESID 36 (E): 4.826 0.005 ----- 0.299 0.986 0.557 RESID 37 (L): -0.325 0.332 ----- 0.080 -0.044 -0.237 RESID 38 (I): -0.509 -0.019 ----- -1.670 2.241 0.309 RESID 39 (T): 1.045 0.198 ----- -2.841 -1.012 -0.180 RESID 40 (R): 0.359 0.176 ----- -0.394 1.692 -0.403 RESID 41 (T): -5.563 0.409 ----- -2.794 0.296 -0.138 RESID 42 (E): -4.964 0.151 ----- 0.168 2.953 0.221 RESID 43 (E): -0.848 0.440 ----- -0.600 2.767 0.083 RESID 44 (I): -4.913 0.111 ----- -2.553 2.122 -0.036 RESID 45 (P): ----- -0.394 ----- -0.129 -0.116 ----- RESID 46 (F): -3.250 0.186 ----- -1.796 1.568 -1.023 RESID 47 (E): 0.246 0.159 ----- -1.079 -0.495 -0.392 RESID 48 (V): -2.523 0.544 ----- -1.550 0.086 0.265 RESID 49 (I): 6.502 -0.216 ----- -1.076 -1.998 1.436 RESID 50 (K): 1.076 0.825 ----- -0.955 1.218 0.062 RESID 51 (K): -0.934 -0.010 ----- -0.229 0.940 0.597 RESID 52 (E): 3.753 0.172 ----- -0.253 0.941 0.220 RESID 53 (N): -3.259 0.133 ----- -0.430 1.255 -0.200 RESID 54 (P): ----- 0.247 ----- -2.119 0.006 ----- RESID 55 (N): -0.051 0.112 ----- -0.317 0.145 0.219 RESID 56 (L): 0.524 0.193 ----- -0.928 0.277 -0.087 RESID 57 (P): ----- -0.183 ----- -0.913 1.277 ----- RESID 58 (A): 2.900 -0.096 ----- 0.753 1.151 0.355 RESID 59 (G): 1.972 ----- ----- 0.051 ----- 0.300 RESID 60 (Q): 0.110 -0.016 ----- -0.460 0.365 -0.169 RESID 61 (E): -2.391 0.497 ----- -0.033 0.378 -0.136 RESID 62 (N): -2.488 0.103 ----- -0.318 0.910 0.928 RESID 63 (I): 2.620 -0.244 ----- 1.971 1.856 0.298 RESID 64 (I): 1.509 0.202 ----- -2.968 -0.417 0.467 RESID 65 (T): 1.727 -0.074 ----- -1.264 0.944 0.215 RESID 66 (A): 1.425 -0.171 ----- -0.917 0.249 0.326 RESID 67 (G): -1.310 ----- ----- -0.319 ----- 0.317 RESID 68 (V): 0.044 0.018 ----- -0.353 -0.595 0.663 RESID 69 (K): -2.086 0.066 ----- -0.343 2.099 -0.110 RESID 70 (G): -4.676 ----- ----- -1.231 ----- 0.874 RESID 71 (E): 3.298 0.422 ----- -0.454 4.239 1.250 RESID 72 (R): 0.284 0.184 ----- -0.555 0.996 1.195 RESID 73 (T): -1.045 0.048 ----- -3.081 -1.170 0.797 RESID 74 (H): 0.831 0.386 ----- -0.221 0.881 0.377 RESID 75 (Y): -0.995 -0.106 ----- 1.563 0.960 1.175 RESID 76 (I): 2.143 0.381 ----- -0.839 1.100 0.457 RESID 77 (S): 2.873 0.361 ----- -1.798 -1.188 1.053 RESID 78 (V): 1.174 0.575 ----- -1.234 2.717 1.261 RESID 79 (L): -0.005 0.136 ----- 0.406 2.388 0.333 RESID 80 (T): 2.452 0.368 ----- -1.607 0.220 -0.050 RESID 81 (E): -0.234 -0.063 ----- 0.021 1.625 -0.127 RESID 82 (N): 1.278 -0.038 ----- 0.593 0.267 0.367 RESID 83 (G): 0.275 ----- ----- 0.098 ----- 0.202 RESID 84 (K): 2.361 0.213 ----- 0.110 0.214 -0.104 RESID 85 (T): 2.613 0.221 ----- -0.655 -0.102 0.311 RESID 86 (T): 0.290 0.113 ----- -2.204 0.253 0.984 RESID 87 (E): -1.178 0.568 ----- -0.930 2.320 0.177 RESID 88 (T): 3.057 -0.120 ----- 0.280 0.606 1.170 RESID 89 (V): 3.846 0.118 ----- -1.224 -0.556 0.293 RESID 90 (L): 1.666 -0.287 ----- 1.490 -0.147 0.819 RESID 91 (D): -1.220 0.211 ----- -0.509 -0.631 0.102 RESID 92 (S): 1.736 2.982 ----- 0.239 -1.751 0.362 RESID 93 (Q): 2.763 0.106 ----- 0.786 0.677 0.838 RESID 94 (V): 3.297 0.001 ----- 1.268 -1.031 0.538 RESID 95 (T): -1.428 -0.221 ----- -0.153 0.398 0.175 RESID 96 (K): -2.026 0.195 ----- -0.889 2.830 -0.256 RESID 97 (E): 7.770 0.073 ----- -0.756 0.404 0.272 RESID 98 (V): -0.581 -0.269 ----- -2.517 1.195 0.102 RESID 99 (I): -1.998 0.221 ----- -0.320 2.184 0.503 RESID 100 (N): -3.288 0.075 ----- 1.423 -1.898 -0.029 RESID 101 (Q): -2.484 0.084 ----- -1.790 3.359 -0.429 RESID 102 (V): -0.746 0.876 ----- -2.425 2.182 -0.114 RESID 103 (V): 6.467 -0.433 ----- -0.545 0.861 1.532 RESID 104 (E): -0.799 0.891 ----- -1.020 1.490 1.116 RESID 105 (V): -7.518 0.325 ----- -3.344 2.713 0.758 RESID 106 (G): -1.488 ----- ----- 1.242 ----- 0.368 RESID 107 (A): 1.404 0.011 ----- -0.737 -0.283 -0.002 RESID 108 (P): ----- -0.093 ----- -1.253 0.599 ----- RESID 109 (V): -1.662 -0.394 ----- -0.678 -0.261 0.291 RESID 110 (T): 2.352 -0.358 ----- -3.021 -1.331 -1.039 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 90 Average Difference: -0.120 +/- 2.882 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 101 Average Difference: -0.100 +/- 0.428 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: 1.329 ppm Count: 95 Average Difference: 0.650 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 89 Average Difference: -0.592 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 90 Average Difference: -0.261 +/- 0.496 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 110.236 0.167 RESID 2 (G): H 8.459 8.459 8.550 -0.091 RESID 10 (S): HA 4.435 4.435 4.346 0.089 RESID 11 (S): CA 57.649 57.649 58.799 -1.150 RESID 11 (S): CB 62.672 62.672 64.003 -1.331 RESID 12 (G): N 110.471 110.471 114.894 -4.423 RESID 12 (G): CA 45.312 45.312 46.021 -0.709 RESID 12 (G): H 8.365 8.365 8.686 -0.321 RESID 13 (L): N 121.432 121.432 121.437 -0.005 RESID 13 (L): HA 4.327 4.327 4.468 -0.141 RESID 13 (L): CA 55.573 55.573 56.328 -0.754 RESID 13 (L): CB 42.428 42.428 43.177 -0.749 RESID 13 (L): H 8.024 8.024 8.261 -0.237 RESID 14 (V): N 122.309 122.309 118.343 3.966 RESID 14 (V): H 8.062 8.062 7.562 0.500 RESID 16 (R): N 121.951 121.951 123.289 -1.338 RESID 16 (R): HA 4.312 4.312 3.830 0.482 RESID 16 (R): CA 56.102 56.102 57.878 -1.776 RESID 16 (R): CB 30.891 30.891 29.227 1.664 RESID 16 (R): H 8.465 8.465 8.800 -0.335 RESID 20 (M): HA 4.435 4.435 4.057 0.378 RESID 20 (M): CA 55.500 55.500 57.276 -1.776 RESID 20 (M): CB 32.070 32.070 32.952 -0.882 RESID 21 (S): N 117.005 117.005 115.676 1.329 RESID 21 (S): HA 4.435 4.435 4.722 -0.287 RESID 21 (S): CA 57.066 57.066 57.470 -0.404 RESID 21 (S): CB 62.566 62.566 64.540 -1.974 RESID 21 (S): H 8.332 8.332 8.382 -0.050 RESID 22 (L): N 124.083 124.083 122.462 1.621 RESID 22 (L): HA 4.348 4.348 4.000 0.348 RESID 22 (L): CA 55.471 55.471 55.846 -0.375 RESID 22 (L): CB 42.322 42.322 41.517 0.805 RESID 22 (L): H 8.340 8.340 8.624 -0.284 RESID 23 (D): N 120.867 120.867 118.463 2.404 RESID 23 (D): HA 4.566 4.566 4.722 -0.156 RESID 23 (D): CA 54.687 54.687 53.780 0.907 RESID 23 (D): CB 41.553 41.553 42.902 -1.349 RESID 23 (D): H 8.312 8.312 7.858 0.454 RESID 24 (E): N 121.470 121.470 122.256 -0.786 RESID 24 (E): HA 4.566 4.566 4.602 -0.036 RESID 24 (E): CA 56.921 56.921 55.496 1.425 RESID 24 (E): CB 30.015 30.015 31.086 -1.071 RESID 24 (E): H 8.411 8.411 8.062 0.349 RESID 25 (N): N 118.582 118.582 119.974 -1.392 RESID 25 (N): HA 4.707 4.707 4.564 0.143 RESID 25 (N): CA 53.593 53.593 55.162 -1.569 RESID 25 (N): CB 39.188 39.188 39.043 0.145 RESID 25 (N): H 8.436 8.436 8.898 -0.462 RESID 26 (E): N 121.262 121.262 117.883 3.379 RESID 26 (E): HA 4.247 4.247 4.413 -0.166 RESID 26 (E): CA 56.310 56.310 56.276 0.034 RESID 26 (E): CB 30.342 30.342 29.860 0.482 RESID 26 (E): H 8.196 8.196 8.111 0.085 RESID 27 (V): N 121.381 121.381 121.628 -0.247 RESID 27 (V): HA 4.036 4.036 3.930 0.106 RESID 27 (V): CA 62.396 62.396 64.136 -1.740 RESID 27 (V): CB 32.770 32.770 32.049 0.721 RESID 27 (V): H 8.092 8.092 8.324 -0.232 RESID 28 (A): N 127.549 127.549 121.701 5.848 RESID 28 (A): HA 4.300 4.300 4.315 -0.015 RESID 28 (A): CA 52.388 52.388 52.056 0.332 RESID 28 (A): CB 20.383 20.383 19.136 1.247 RESID 28 (A): H 8.280 8.280 7.726 0.554 RESID 29 (A): N 122.963 122.963 120.201 2.762 RESID 29 (A): HA 4.257 4.257 4.573 -0.316 RESID 29 (A): CA 52.737 52.737 53.083 -0.346 RESID 29 (A): CB 20.585 20.585 19.138 1.447 RESID 29 (A): H 8.182 8.182 8.200 -0.018 RESID 30 (N): N 117.863 117.863 117.403 0.460 RESID 30 (N): HA 4.697 4.697 4.435 0.262 RESID 30 (N): CA 53.107 53.107 53.433 -0.326 RESID 30 (N): CB 38.876 38.876 38.385 0.491 RESID 30 (N): H 8.323 8.323 8.501 -0.178 RESID 31 (V): N 120.074 120.074 116.338 3.736 RESID 31 (V): HA 4.131 4.131 4.384 -0.253 RESID 31 (V): CA 60.983 60.983 62.967 -1.984 RESID 31 (V): CB 32.827 32.827 32.802 0.025 RESID 31 (V): H 8.041 8.041 7.847 0.194 RESID 32 (E): N 124.378 124.378 120.346 4.032 RESID 32 (E): HA 4.339 4.339 4.071 0.268 RESID 32 (E): CA 56.728 56.728 58.675 -1.947 RESID 32 (E): CB 30.439 30.439 29.030 1.409 RESID 32 (E): H 8.487 8.487 8.823 -0.336 RESID 33 (T): N 116.772 116.772 113.159 3.613 RESID 33 (T): HA 4.312 4.312 4.548 -0.236 RESID 33 (T): CA 60.472 60.472 61.553 -1.081 RESID 33 (T): CB 68.412 68.412 70.402 -1.990 RESID 33 (T): H 8.224 8.224 8.266 -0.042 RESID 34 (R): N 124.955 124.955 126.345 -1.390 RESID 34 (R): HA 4.732 4.732 4.714 0.018 RESID 34 (R): CA 53.635 53.635 53.972 -0.337 RESID 34 (R): CB 30.581 30.581 32.545 -1.964 RESID 34 (R): H 8.438 8.438 8.413 0.025 RESID 35 (P): HA 4.667 4.667 4.583 0.084 RESID 35 (P): CA 61.995 61.995 62.649 -0.654 RESID 35 (P): CB 32.459 32.459 32.398 0.061 RESID 36 (E): N 121.398 121.398 121.522 -0.124 RESID 36 (E): HA 4.509 4.509 4.353 0.156 RESID 36 (E): CA 55.563 55.563 55.559 0.004 RESID 36 (E): CB 31.628 31.628 30.283 1.345 RESID 36 (E): H 8.663 8.663 8.596 0.067 RESID 37 (L): N 125.233 125.233 120.518 4.715 RESID 37 (L): HA 5.240 5.240 4.524 0.716 RESID 37 (L): CA 54.120 54.120 54.447 -0.327 RESID 37 (L): CB 42.407 42.407 42.480 -0.072 RESID 37 (L): H 8.352 8.352 8.532 -0.180 RESID 38 (I): N 121.904 121.904 126.987 -5.083 RESID 38 (I): HA 4.775 4.775 4.520 0.255 RESID 38 (I): CA 58.065 58.065 58.702 -0.637 RESID 38 (I): CB 41.790 41.790 41.796 -0.006 RESID 38 (I): H 9.224 9.224 8.632 0.592 RESID 39 (T): N 111.692 111.692 113.881 -2.189 RESID 39 (T): HA 5.443 5.443 5.003 0.440 RESID 39 (T): CA 57.825 57.825 60.987 -3.162 RESID 39 (T): CB 70.337 70.337 70.893 -0.556 RESID 39 (T): H 8.077 8.077 8.201 -0.124 RESID 40 (R): N 121.666 121.666 123.811 -2.145 RESID 40 (R): HA 4.707 4.707 4.555 0.152 RESID 40 (R): CA 55.674 55.674 56.033 -0.359 RESID 40 (R): CB 34.932 34.932 32.414 2.518 RESID 40 (R): H 8.558 8.558 9.113 -0.555 RESID 41 (T): N 115.335 115.335 122.228 -6.893 RESID 41 (T): HA 5.345 5.345 4.953 0.392 RESID 41 (T): CA 59.028 59.028 61.959 -2.932 RESID 41 (T): CB 70.332 70.332 69.908 0.424 RESID 41 (T): H 8.532 8.532 8.513 0.019 RESID 42 (E): N 122.278 122.278 127.460 -5.182 RESID 42 (E): HA 4.705 4.705 4.578 0.127 RESID 42 (E): CA 54.318 54.318 54.456 -0.139 RESID 42 (E): CB 33.984 33.984 31.048 2.936 RESID 42 (E): H 9.049 9.049 8.244 0.805 RESID 43 (E): N 122.782 122.782 122.503 0.279 RESID 43 (E): HA 4.659 4.659 4.354 0.305 RESID 43 (E): CA 56.074 56.074 56.764 -0.689 RESID 43 (E): CB 31.559 31.559 29.162 2.397 RESID 43 (E): H 8.722 8.722 8.608 0.114 RESID 44 (I): N 123.255 123.255 126.430 -3.175 RESID 44 (I): HA 4.557 4.557 4.386 0.171 RESID 44 (I): CA 55.622 55.622 58.614 -2.992 RESID 44 (I): CB 40.902 40.902 38.054 2.848 RESID 44 (I): H 7.740 7.740 7.835 -0.095 RESID 45 (P): HA 4.177 4.177 4.569 -0.392 RESID 45 (P): CA 61.978 61.978 62.093 -0.115 RESID 45 (P): CB 32.314 32.314 32.271 0.043 RESID 46 (F): N 114.670 114.670 117.620 -2.950 RESID 46 (F): HA 4.913 4.913 4.796 0.117 RESID 46 (F): CA 54.749 54.749 56.238 -1.489 RESID 46 (F): CB 42.057 42.057 40.692 1.365 RESID 46 (F): H 6.912 6.912 7.947 -1.035 RESID 47 (E): N 120.217 120.217 119.716 0.501 RESID 47 (E): HA 4.600 4.600 4.374 0.226 RESID 47 (E): CA 54.771 54.771 55.546 -0.775 RESID 47 (E): CB 32.338 32.338 32.457 -0.119 RESID 47 (E): H 8.271 8.271 8.822 -0.551 RESID 48 (V): N 121.331 121.331 125.252 -3.921 RESID 48 (V): HA 4.734 4.734 4.420 0.314 RESID 48 (V): CA 61.472 61.472 62.464 -0.992 RESID 48 (V): CB 32.699 32.699 32.746 -0.047 RESID 48 (V): H 8.625 8.625 8.501 0.124 RESID 49 (I): N 132.310 132.310 126.105 6.205 RESID 49 (I): HA 4.205 4.205 4.452 -0.247 RESID 49 (I): CA 58.886 58.886 60.306 -1.420 RESID 49 (I): CB 39.037 39.037 41.673 -2.636 RESID 49 (I): H 9.505 9.505 8.626 0.879 RESID 50 (K): N 125.764 125.764 123.648 2.116 RESID 50 (K): HA 5.284 5.284 4.724 0.560 RESID 50 (K): CA 54.802 54.802 55.166 -0.364 RESID 50 (K): CB 34.186 34.186 32.894 1.292 RESID 50 (K): H 8.507 8.507 8.514 -0.007 RESID 51 (K): N 124.935 124.935 123.889 1.046 RESID 51 (K): HA 4.608 4.608 4.644 -0.036 RESID 51 (K): CA 54.006 54.006 54.167 -0.161 RESID 51 (K): CB 34.756 34.756 34.049 0.707 RESID 51 (K): H 9.066 9.066 8.387 0.679 RESID 52 (E): N 124.186 124.186 121.167 3.019 RESID 52 (E): HA 4.621 4.621 4.909 -0.288 RESID 52 (E): CA 55.931 55.931 55.322 0.609 RESID 52 (E): CB 31.036 31.036 30.838 0.198 RESID 52 (E): H 8.777 8.777 8.536 0.241 RESID 53 (N): N 121.687 121.687 122.820 -1.133 RESID 53 (N): HA 5.240 5.240 5.135 0.105 RESID 53 (N): CA 49.409 49.409 50.579 -1.170 RESID 53 (N): CB 40.473 40.473 38.966 1.507 RESID 53 (N): H 8.890 8.890 8.374 0.516 RESID 54 (P): HA 4.587 4.587 4.558 0.029 RESID 54 (P): CA 62.650 62.650 63.152 -0.502 RESID 54 (P): CB 32.219 32.219 29.697 2.522 RESID 55 (N): N 115.629 115.629 117.827 -2.198 RESID 55 (N): HA 4.695 4.695 4.723 -0.028 RESID 55 (N): CA 53.685 53.685 53.483 0.202 RESID 55 (N): CB 39.137 39.137 39.976 -0.839 RESID 55 (N): H 8.422 8.422 8.647 -0.225 RESID 56 (L): N 121.277 121.277 120.669 0.608 RESID 56 (L): HA 4.686 4.686 4.863 -0.177 RESID 56 (L): CA 52.145 52.145 51.614 0.531 RESID 56 (L): CB 42.456 42.456 42.985 -0.529 RESID 56 (L): H 7.278 7.278 7.637 -0.359 RESID 57 (P): HA 4.298 4.298 4.544 -0.246 RESID 57 (P): CA 61.332 61.332 62.905 -1.573 RESID 57 (P): CB 32.232 32.232 31.433 0.799 RESID 58 (A): N 123.896 123.896 121.784 2.112 RESID 58 (A): HA 3.892 3.892 4.189 -0.297 RESID 58 (A): CA 53.559 53.559 52.805 0.754 RESID 58 (A): CB 19.480 19.480 18.573 0.907 RESID 58 (A): H 8.263 8.263 7.596 0.667 RESID 59 (G): N 110.843 110.843 110.678 0.165 RESID 59 (G): CA 45.339 45.339 45.678 -0.339 RESID 59 (G): H 8.755 8.755 8.416 0.339 RESID 60 (Q): N 121.444 121.444 118.094 3.350 RESID 60 (Q): HA 4.251 4.251 4.529 -0.278 RESID 60 (Q): CA 56.080 56.080 53.970 2.110 RESID 60 (Q): CB 29.876 29.876 30.489 -0.613 RESID 60 (Q): H 7.877 7.877 8.077 -0.200 RESID 61 (E): N 123.364 123.364 126.709 -3.345 RESID 61 (E): HA 5.241 5.241 5.258 -0.017 RESID 61 (E): CA 55.012 55.012 54.252 0.760 RESID 61 (E): CB 32.368 32.368 31.665 0.703 RESID 61 (E): H 8.419 8.419 8.669 -0.250 RESID 62 (N): N 121.499 121.499 120.131 1.368 RESID 62 (N): HA 5.078 5.078 4.934 0.144 RESID 62 (N): CA 51.617 51.617 52.127 -0.510 RESID 62 (N): CB 40.999 40.999 40.651 0.348 RESID 62 (N): H 9.164 9.164 8.302 0.862 RESID 63 (I): N 125.976 125.976 123.568 2.408 RESID 63 (I): HA 3.979 3.979 4.201 -0.222 RESID 63 (I): CA 61.650 61.650 59.621 2.029 RESID 63 (I): CB 37.404 37.404 35.397 2.007 RESID 63 (I): H 9.032 9.032 8.680 0.352 RESID 64 (I): N 130.073 130.073 127.759 2.314 RESID 64 (I): HA 4.139 4.139 3.991 0.148 RESID 64 (I): CA 60.699 60.699 63.269 -2.570 RESID 64 (I): CB 38.029 38.029 38.540 -0.511 RESID 64 (I): H 8.876 8.876 7.923 0.953 RESID 65 (T): N 116.771 116.771 114.773 1.998 RESID 65 (T): HA 4.349 4.349 4.483 -0.134 RESID 65 (T): CA 60.066 60.066 61.053 -0.987 RESID 65 (T): CB 71.059 71.059 69.224 1.835 RESID 65 (T): H 7.699 7.699 7.515 0.184 RESID 66 (A): N 130.117 130.117 127.673 2.444 RESID 66 (A): HA 3.928 3.928 4.099 -0.171 RESID 66 (A): CA 51.617 51.617 52.499 -0.882 RESID 66 (A): CB 19.653 19.653 19.528 0.125 RESID 66 (A): H 8.579 8.579 8.151 0.428 RESID 67 (G): N 107.619 107.619 107.427 0.192 RESID 67 (G): CA 43.606 43.606 43.944 -0.338 RESID 67 (G): H 8.387 8.387 7.885 0.502 RESID 68 (V): N 123.776 123.776 123.065 0.711 RESID 68 (V): HA 4.124 4.124 4.055 0.069 RESID 68 (V): CA 60.443 60.443 60.721 -0.279 RESID 68 (V): CB 34.972 34.972 35.708 -0.736 RESID 68 (V): H 8.966 8.966 8.338 0.628 RESID 69 (K): N 125.803 125.803 127.063 -1.260 RESID 69 (K): HA 4.448 4.448 4.339 0.109 RESID 69 (K): CA 57.012 57.012 57.794 -0.782 RESID 69 (K): CB 33.410 33.410 32.319 1.091 RESID 69 (K): H 8.799 8.799 8.925 -0.126 RESID 70 (G): N 108.188 108.188 112.533 -4.345 RESID 70 (G): CA 43.549 43.549 44.276 -0.727 RESID 70 (G): H 8.858 8.858 8.028 0.830 RESID 71 (E): N 123.030 123.030 118.368 4.662 RESID 71 (E): HA 5.059 5.059 4.547 0.512 RESID 71 (E): CA 56.146 56.146 56.496 -0.350 RESID 71 (E): CB 36.142 36.142 33.600 2.542 RESID 71 (E): H 9.538 9.538 8.382 1.156 RESID 72 (R): N 126.426 126.426 123.777 2.649 RESID 72 (R): HA 5.059 5.059 4.865 0.194 RESID 72 (R): CA 54.001 54.001 55.169 -1.168 RESID 72 (R): CB 33.500 33.500 33.352 0.148 RESID 72 (R): H 9.191 9.191 8.387 0.804 RESID 73 (T): N 120.983 120.983 125.580 -4.597 RESID 73 (T): HA 4.522 4.522 4.466 0.056 RESID 73 (T): CA 60.953 60.953 64.189 -3.236 RESID 73 (T): CB 68.412 68.412 69.470 -1.058 RESID 73 (T): H 9.249 9.249 8.522 0.727 RESID 74 (H): N 125.685 125.685 126.269 -0.584 RESID 74 (H): HA 5.153 5.153 4.488 0.665 RESID 74 (H): CA 54.487 54.487 55.419 -0.932 RESID 74 (H): CB 32.997 32.997 31.293 1.704 RESID 74 (H): H 9.056 9.056 8.591 0.465 RESID 75 (Y): N 123.688 123.688 125.250 -1.562 RESID 75 (Y): HA 4.868 4.868 4.937 -0.069 RESID 75 (Y): CA 56.499 56.499 54.546 1.953 RESID 75 (Y): CB 38.425 38.425 36.429 1.996 RESID 75 (Y): H 8.945 8.945 7.619 1.326 RESID 76 (I): N 125.717 125.717 124.121 1.596 RESID 76 (I): HA 4.800 4.800 4.337 0.463 RESID 76 (I): CA 58.787 58.787 60.125 -1.338 RESID 76 (I): CB 42.034 42.034 39.954 2.080 RESID 76 (I): H 9.079 9.079 8.141 0.938 RESID 77 (S): N 120.473 120.473 117.725 2.748 RESID 77 (S): HA 5.183 5.183 5.117 0.066 RESID 77 (S): CA 55.930 55.930 56.637 -0.707 RESID 77 (S): CB 63.118 63.118 64.007 -0.889 RESID 77 (S): H 9.047 9.047 8.419 0.628 RESID 78 (V): N 128.488 128.488 121.729 6.759 RESID 78 (V): HA 4.729 4.729 4.469 0.260 RESID 78 (V): CA 60.517 60.517 61.440 -0.923 RESID 78 (V): CB 33.685 33.685 31.666 2.019 RESID 78 (V): H 9.301 9.301 8.412 0.889 RESID 79 (L): N 129.698 129.698 128.166 1.532 RESID 79 (L): HA 4.783 4.783 4.717 0.066 RESID 79 (L): CA 53.873 53.873 53.407 0.466 RESID 79 (L): CB 45.605 45.605 43.449 2.156 RESID 79 (L): H 8.553 8.553 7.866 0.687 RESID 80 (T): N 123.276 123.276 122.412 0.864 RESID 80 (T): HA 5.096 5.096 4.489 0.607 RESID 80 (T): CA 60.231 60.231 62.121 -1.891 RESID 80 (T): CB 68.171 68.171 68.932 -0.761 RESID 80 (T): H 8.754 8.754 8.702 0.052 RESID 81 (E): N 125.405 125.405 129.056 -3.651 RESID 81 (E): HA 4.530 4.530 4.457 0.073 RESID 81 (E): CA 55.372 55.372 55.528 -0.155 RESID 81 (E): CB 32.374 32.374 30.767 1.607 RESID 81 (E): H 8.615 8.615 8.598 0.017 RESID 82 (N): N 124.375 124.375 123.560 0.815 RESID 82 (N): HA 4.360 4.360 4.400 -0.040 RESID 82 (N): CA 54.328 54.328 53.619 0.709 RESID 82 (N): CB 37.432 37.432 38.051 -0.619 RESID 82 (N): H 9.559 9.559 9.234 0.325 RESID 83 (G): N 103.733 103.733 103.278 0.455 RESID 83 (G): CA 45.359 45.359 45.210 0.149 RESID 83 (G): H 8.626 8.626 8.521 0.105 RESID 84 (K): N 121.407 121.407 119.454 1.953 RESID 84 (K): HA 4.698 4.698 4.577 0.121 RESID 84 (K): CA 55.182 55.182 55.176 0.006 RESID 84 (K): CB 34.807 34.807 35.090 -0.283 RESID 84 (K): H 7.813 7.813 7.904 -0.091 RESID 85 (T): N 121.799 121.799 122.730 -0.931 RESID 85 (T): HA 5.194 5.194 4.802 0.392 RESID 85 (T): CA 60.472 60.472 61.745 -1.273 RESID 85 (T): CB 69.134 69.134 69.160 -0.026 RESID 85 (T): H 8.796 8.796 8.504 0.292 RESID 86 (T): N 122.071 122.071 122.517 -0.446 RESID 86 (T): HA 4.535 4.535 4.587 -0.052 RESID 86 (T): CA 59.990 59.990 61.661 -1.671 RESID 86 (T): CB 69.856 69.856 70.872 -1.016 RESID 86 (T): H 9.134 9.134 8.121 1.013 RESID 87 (E): N 126.429 126.429 124.005 2.424 RESID 87 (E): HA 5.030 5.030 4.561 0.469 RESID 87 (E): CA 55.029 55.029 56.086 -1.057 RESID 87 (E): CB 31.746 31.746 30.410 1.336 RESID 87 (E): H 8.905 8.905 8.671 0.234 RESID 88 (T): N 120.353 120.353 121.478 -1.125 RESID 88 (T): HA 4.450 4.450 4.539 -0.089 RESID 88 (T): CA 60.472 60.472 61.524 -1.052 RESID 88 (T): CB 70.646 70.646 70.860 -0.214 RESID 88 (T): H 9.016 9.016 8.599 0.417 RESID 89 (V): N 128.484 128.484 127.732 0.752 RESID 89 (V): HA 3.978 3.978 3.898 0.080 RESID 89 (V): CA 62.471 62.471 64.162 -1.691 RESID 89 (V): CB 31.216 31.216 32.530 -1.314 RESID 89 (V): H 9.054 9.054 8.873 0.181 RESID 90 (L): N 130.587 130.587 130.313 0.274 RESID 90 (L): HA 4.325 4.325 4.580 -0.255 RESID 90 (L): CA 56.129 56.129 54.855 1.274 RESID 90 (L): CB 42.958 42.958 43.242 -0.284 RESID 90 (L): H 9.426 9.426 8.636 0.790 RESID 91 (D): N 114.928 114.928 116.239 -1.311 RESID 91 (D): HA 4.846 4.846 4.649 0.197 RESID 91 (D): CA 53.688 53.688 54.168 -0.480 RESID 91 (D): CB 43.521 43.521 43.831 -0.310 RESID 91 (D): H 7.924 7.924 7.952 -0.028 RESID 92 (S): N 117.203 117.203 116.906 0.297 RESID 92 (S): HA 5.519 5.519 2.696 2.823 RESID 92 (S): CA 56.622 56.622 56.767 -0.145 RESID 92 (S): CB 63.359 63.359 65.143 -1.784 RESID 92 (S): H 8.376 8.376 7.955 0.421 RESID 93 (Q): N 122.058 122.058 119.889 2.169 RESID 93 (Q): HA 4.731 4.731 4.568 0.163 RESID 93 (Q): CA 54.781 54.781 53.488 1.293 RESID 93 (Q): CB 33.312 33.312 32.198 1.114 RESID 93 (Q): H 9.005 9.005 7.938 1.067 RESID 94 (V): N 125.231 125.231 117.046 8.185 RESID 94 (V): HA 4.233 4.233 4.253 -0.020 RESID 94 (V): CA 63.282 63.282 62.223 1.059 RESID 94 (V): CB 30.906 30.906 31.411 -0.505 RESID 94 (V): H 9.085 9.085 8.454 0.630 RESID 95 (T): N 121.170 121.170 120.543 0.627 RESID 95 (T): HA 4.384 4.384 4.475 -0.091 RESID 95 (T): CA 60.953 60.953 61.325 -0.372 RESID 95 (T): CB 68.653 68.653 68.122 0.531 RESID 95 (T): H 8.521 8.521 8.463 0.058 RESID 96 (K): N 123.236 123.236 124.616 -1.380 RESID 96 (K): HA 4.418 4.418 4.120 0.298 RESID 96 (K): CA 56.418 56.418 57.374 -0.956 RESID 96 (K): CB 35.690 35.690 32.578 3.112 RESID 96 (K): H 7.912 7.912 8.327 -0.415 RESID 97 (E): N 125.835 125.835 118.981 6.854 RESID 97 (E): HA 4.151 4.151 3.936 0.215 RESID 97 (E): CA 56.412 56.412 56.999 -0.587 RESID 97 (E): CB 29.948 29.948 29.088 0.860 RESID 97 (E): H 8.665 8.665 7.955 0.710 RESID 98 (V): N 122.204 122.204 122.940 -0.736 RESID 98 (V): HA 3.915 3.915 4.153 -0.238 RESID 98 (V): CA 60.208 60.208 62.612 -2.404 RESID 98 (V): CB 33.692 33.692 32.475 1.217 RESID 98 (V): H 8.339 8.339 8.337 0.002 RESID 99 (I): N 127.874 127.874 130.244 -2.370 RESID 99 (I): HA 4.197 4.197 4.061 0.136 RESID 99 (I): CA 60.606 60.606 60.240 0.366 RESID 99 (I): CB 39.186 39.186 37.177 2.009 RESID 99 (I): H 8.608 8.608 8.691 -0.083 RESID 100 (N): N 123.343 123.343 126.442 -3.099 RESID 100 (N): HA 4.914 4.914 4.883 0.030 RESID 100 (N): CA 53.704 53.704 51.910 1.794 RESID 100 (N): CB 37.731 37.731 39.572 -1.841 RESID 100 (N): H 8.446 8.446 8.546 -0.100 RESID 101 (Q): N 120.980 120.980 123.312 -2.332 RESID 101 (Q): HA 4.325 4.325 4.437 -0.112 RESID 101 (Q): CA 54.659 54.659 55.738 -1.079 RESID 101 (Q): CB 31.616 31.616 28.493 3.123 RESID 101 (Q): H 8.254 8.254 8.749 -0.495 RESID 102 (V): N 127.057 127.057 122.494 4.563 RESID 102 (V): HA 4.965 4.965 4.283 0.682 RESID 102 (V): CA 60.264 60.264 61.152 -0.888 RESID 102 (V): CB 33.626 33.626 31.987 1.639 RESID 102 (V): H 8.742 8.742 8.437 0.305 RESID 103 (V): N 127.794 127.794 126.843 0.951 RESID 103 (V): HA 4.812 4.812 5.010 -0.198 RESID 103 (V): CA 58.547 58.547 59.694 -1.147 RESID 103 (V): CB 35.718 35.718 35.186 0.532 RESID 103 (V): H 9.160 9.160 7.727 1.433 RESID 104 (E): N 125.160 125.160 129.154 -3.994 RESID 104 (E): HA 5.513 5.513 4.459 1.054 RESID 104 (E): CA 53.721 53.721 55.548 -1.827 RESID 104 (E): CB 32.383 32.383 30.371 2.012 RESID 104 (E): H 9.085 9.085 8.103 0.982 RESID 105 (V): N 117.602 117.602 125.464 -7.862 RESID 105 (V): HA 5.241 5.241 4.682 0.559 RESID 105 (V): CA 57.055 57.055 61.017 -3.962 RESID 105 (V): CB 35.204 35.204 33.570 1.634 RESID 105 (V): H 8.536 8.536 7.837 0.699 RESID 106 (G): N 111.023 111.023 115.496 -4.473 RESID 106 (G): CA 46.117 46.117 45.357 0.760 RESID 106 (G): H 8.635 8.635 8.233 0.402 RESID 107 (A): N 127.369 127.369 127.774 -0.405 RESID 107 (A): HA 4.515 4.515 4.786 -0.271 RESID 107 (A): CA 50.477 50.477 49.561 0.916 RESID 107 (A): CB 19.924 19.924 19.639 0.285 RESID 107 (A): H 7.929 7.929 7.889 0.040 RESID 108 (P): HA 4.494 4.494 4.445 0.049 RESID 108 (P): CA 61.698 61.698 62.206 -0.508 RESID 108 (P): CB 31.900 31.900 32.139 -0.239 RESID 109 (V): N 119.821 119.821 119.476 0.345 RESID 109 (V): HA 4.092 4.092 3.984 0.108 RESID 109 (V): CA 60.949 60.949 63.828 -2.878 RESID 109 (V): CB 32.389 32.389 31.764 0.625 RESID 109 (V): H 8.303 8.303 8.092 0.211 RESID 110 (T): N 118.171 118.171 118.128 0.043 RESID 110 (T): HA 4.338 4.338 4.547 -0.209 RESID 110 (T): CA 59.028 59.028 61.171 -2.143 RESID 110 (T): CB 67.676 67.676 70.585 -2.909 RESID 110 (T): H 8.209 8.209 7.939 0.270 N HA C CA CB H RESID 10 (S): ----- 0.089 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -1.150 -1.331 ----- RESID 12 (G): -4.423 ----- ----- -0.709 ----- -0.321 RESID 13 (L): -0.005 -0.141 ----- -0.754 -0.749 -0.237 RESID 14 (V): 3.966 ----- ----- ----- ----- 0.500 RESID 16 (R): -1.338 0.482 ----- -1.776 1.664 -0.335 RESID 20 (M): ----- 0.378 ----- -1.776 -0.882 ----- RESID 21 (S): 1.329 -0.287 ----- -0.404 -1.974 -0.050 RESID 22 (L): 1.621 0.348 ----- -0.375 0.805 -0.284 RESID 23 (D): 2.404 -0.156 ----- 0.907 -1.349 0.454 RESID 24 (E): -0.786 -0.036 ----- 1.425 -1.071 0.349 RESID 25 (N): -1.392 0.143 ----- -1.569 0.145 -0.462 RESID 26 (E): 3.379 -0.166 ----- 0.034 0.482 0.085 RESID 27 (V): -0.247 0.106 ----- -1.740 0.721 -0.232 RESID 28 (A): 5.848 -0.015 ----- 0.332 1.247 0.554 RESID 29 (A): 2.762 -0.316 ----- -0.346 1.447 -0.018 RESID 30 (N): 0.460 0.262 ----- -0.326 0.491 -0.178 RESID 31 (V): 3.736 -0.253 ----- -1.984 0.025 0.194 RESID 32 (E): 4.032 0.268 ----- -1.947 1.409 -0.336 RESID 33 (T): 3.613 -0.236 ----- -1.081 -1.990 -0.042 RESID 34 (R): -1.390 0.018 ----- -0.337 -1.964 0.025 RESID 35 (P): ----- 0.084 ----- -0.654 0.061 ----- RESID 36 (E): -0.124 0.156 ----- 0.004 1.345 0.067 RESID 37 (L): 4.715 0.716 ----- -0.327 -0.072 -0.180 RESID 38 (I): -5.083 0.255 ----- -0.637 -0.006 0.592 RESID 39 (T): -2.189 0.440 ----- -3.162 -0.556 -0.124 RESID 40 (R): -2.145 0.152 ----- -0.359 2.518 -0.555 RESID 41 (T): -6.893 0.392 ----- -2.932 0.424 0.019 RESID 42 (E): -5.182 0.127 ----- -0.139 2.936 0.805 RESID 43 (E): 0.279 0.305 ----- -0.689 2.397 0.114 RESID 44 (I): -3.175 0.171 ----- -2.992 2.848 -0.095 RESID 45 (P): ----- -0.392 ----- -0.115 0.043 ----- RESID 46 (F): -2.950 0.117 ----- -1.489 1.365 -1.035 RESID 47 (E): 0.501 0.226 ----- -0.775 -0.119 -0.551 RESID 48 (V): -3.921 0.314 ----- -0.992 -0.047 0.124 RESID 49 (I): 6.205 -0.247 ----- -1.420 -2.636 0.879 RESID 50 (K): 2.116 0.560 ----- -0.364 1.292 -0.007 RESID 51 (K): 1.046 -0.036 ----- -0.161 0.707 0.679 RESID 52 (E): 3.019 -0.288 ----- 0.609 0.198 0.241 RESID 53 (N): -1.133 0.105 ----- -1.170 1.507 0.516 RESID 54 (P): ----- 0.029 ----- -0.502 2.522 ----- RESID 55 (N): -2.198 -0.028 ----- 0.202 -0.839 -0.225 RESID 56 (L): 0.608 -0.177 ----- 0.531 -0.529 -0.359 RESID 57 (P): ----- -0.246 ----- -1.573 0.799 ----- RESID 58 (A): 2.112 -0.297 ----- 0.754 0.907 0.667 RESID 59 (G): 0.165 ----- ----- -0.339 ----- 0.339 RESID 60 (Q): 3.350 -0.278 ----- 2.110 -0.613 -0.200 RESID 61 (E): -3.345 -0.017 ----- 0.760 0.703 -0.250 RESID 62 (N): 1.368 0.144 ----- -0.510 0.348 0.862 RESID 63 (I): 2.408 -0.222 ----- 2.029 2.007 0.352 RESID 64 (I): 2.314 0.148 ----- -2.570 -0.511 0.953 RESID 65 (T): 1.998 -0.134 ----- -0.987 1.835 0.184 RESID 66 (A): 2.444 -0.171 ----- -0.882 0.125 0.428 RESID 67 (G): 0.192 ----- ----- -0.338 ----- 0.502 RESID 68 (V): 0.711 0.069 ----- -0.279 -0.736 0.628 RESID 69 (K): -1.260 0.109 ----- -0.782 1.091 -0.126 RESID 70 (G): -4.345 ----- ----- -0.727 ----- 0.830 RESID 71 (E): 4.662 0.512 ----- -0.350 2.542 1.156 RESID 72 (R): 2.649 0.194 ----- -1.168 0.148 0.804 RESID 73 (T): -4.597 0.056 ----- -3.236 -1.058 0.727 RESID 74 (H): -0.584 0.665 ----- -0.932 1.704 0.465 RESID 75 (Y): -1.562 -0.069 ----- 1.953 1.996 1.326 RESID 76 (I): 1.596 0.463 ----- -1.338 2.080 0.938 RESID 77 (S): 2.748 0.066 ----- -0.707 -0.889 0.628 RESID 78 (V): 6.759 0.260 ----- -0.923 2.019 0.889 RESID 79 (L): 1.532 0.066 ----- 0.466 2.156 0.687 RESID 80 (T): 0.864 0.607 ----- -1.891 -0.761 0.052 RESID 81 (E): -3.651 0.073 ----- -0.155 1.607 0.017 RESID 82 (N): 0.815 -0.040 ----- 0.709 -0.619 0.325 RESID 83 (G): 0.455 ----- ----- 0.149 ----- 0.105 RESID 84 (K): 1.953 0.121 ----- 0.006 -0.283 -0.091 RESID 85 (T): -0.931 0.392 ----- -1.273 -0.026 0.292 RESID 86 (T): -0.446 -0.052 ----- -1.671 -1.016 1.013 RESID 87 (E): 2.424 0.469 ----- -1.057 1.336 0.234 RESID 88 (T): -1.125 -0.089 ----- -1.052 -0.214 0.417 RESID 89 (V): 0.752 0.080 ----- -1.691 -1.314 0.181 RESID 90 (L): 0.274 -0.255 ----- 1.274 -0.284 0.790 RESID 91 (D): -1.311 0.197 ----- -0.480 -0.310 -0.028 RESID 92 (S): 0.297 2.823 ----- -0.145 -1.784 0.421 RESID 93 (Q): 2.169 0.163 ----- 1.293 1.114 1.067 RESID 94 (V): 8.185 -0.020 ----- 1.059 -0.505 0.630 RESID 95 (T): 0.627 -0.091 ----- -0.372 0.531 0.058 RESID 96 (K): -1.380 0.298 ----- -0.956 3.112 -0.415 RESID 97 (E): 6.854 0.215 ----- -0.587 0.860 0.710 RESID 98 (V): -0.736 -0.238 ----- -2.404 1.217 0.002 RESID 99 (I): -2.370 0.136 ----- 0.366 2.009 -0.083 RESID 100 (N): -3.099 0.030 ----- 1.794 -1.841 -0.100 RESID 101 (Q): -2.332 -0.112 ----- -1.079 3.123 -0.495 RESID 102 (V): 4.563 0.682 ----- -0.888 1.639 0.305 RESID 103 (V): 0.951 -0.198 ----- -1.147 0.532 1.433 RESID 104 (E): -3.994 1.054 ----- -1.827 2.012 0.982 RESID 105 (V): -7.862 0.559 ----- -3.962 1.634 0.699 RESID 106 (G): -4.473 ----- ----- 0.760 ----- 0.402 RESID 107 (A): -0.405 -0.271 ----- 0.916 0.285 0.040 RESID 108 (P): ----- 0.049 ----- -0.508 -0.239 ----- RESID 109 (V): 0.345 0.108 ----- -2.878 0.625 0.211 RESID 110 (T): 0.043 -0.209 ----- -2.143 -2.909 0.270 DATA CS_STAT_INFO N RMS: 3.069 ppm Count: 90 Average Difference: -0.289 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 101 Average Difference: -0.098 +/- 0.436 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: 1.346 ppm Count: 95 Average Difference: 0.637 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 89 Average Difference: -0.435 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 90 Average Difference: -0.252 +/- 0.476 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 111.332 -0.929 RESID 2 (G): H 8.459 8.459 8.582 -0.123 RESID 10 (S): HA 4.435 4.435 4.722 -0.287 RESID 11 (S): CA 57.649 57.649 58.104 -0.455 RESID 11 (S): CB 62.672 62.672 65.460 -2.788 RESID 12 (G): N 110.471 110.471 109.384 1.087 RESID 12 (G): CA 45.312 45.312 45.418 -0.106 RESID 12 (G): H 8.365 8.365 8.423 -0.058 RESID 13 (L): N 121.432 121.432 122.717 -1.285 RESID 13 (L): HA 4.327 4.327 4.257 0.070 RESID 13 (L): CA 55.573 55.573 55.120 0.453 RESID 13 (L): CB 42.428 42.428 41.580 0.848 RESID 13 (L): H 8.024 8.024 7.851 0.173 RESID 14 (V): N 122.309 122.309 118.644 3.665 RESID 14 (V): H 8.062 8.062 8.322 -0.260 RESID 16 (R): N 121.951 121.951 123.442 -1.491 RESID 16 (R): HA 4.312 4.312 4.535 -0.223 RESID 16 (R): CA 56.102 56.102 55.642 0.460 RESID 16 (R): CB 30.891 30.891 32.729 -1.838 RESID 16 (R): H 8.465 8.465 8.141 0.324 RESID 20 (M): HA 4.435 4.435 4.374 0.061 RESID 20 (M): CA 55.500 55.500 56.580 -1.080 RESID 20 (M): CB 32.070 32.070 33.232 -1.162 RESID 21 (S): N 117.005 117.005 112.830 4.175 RESID 21 (S): HA 4.435 4.435 4.200 0.235 RESID 21 (S): CA 57.066 57.066 58.767 -1.701 RESID 21 (S): CB 62.566 62.566 62.358 0.208 RESID 21 (S): H 8.332 8.332 8.210 0.122 RESID 22 (L): N 124.083 124.083 120.810 3.273 RESID 22 (L): HA 4.348 4.348 4.298 0.050 RESID 22 (L): CA 55.471 55.471 55.366 0.105 RESID 22 (L): CB 42.322 42.322 42.829 -0.507 RESID 22 (L): H 8.340 8.340 7.777 0.563 RESID 23 (D): N 120.867 120.867 116.400 4.467 RESID 23 (D): HA 4.566 4.566 4.603 -0.037 RESID 23 (D): CA 54.687 54.687 53.818 0.869 RESID 23 (D): CB 41.553 41.553 40.426 1.127 RESID 23 (D): H 8.312 8.312 8.450 -0.138 RESID 24 (E): N 121.470 121.470 118.913 2.557 RESID 24 (E): HA 4.566 4.566 4.324 0.242 RESID 24 (E): CA 56.921 56.921 56.758 0.163 RESID 24 (E): CB 30.015 30.015 29.915 0.100 RESID 24 (E): H 8.411 8.411 8.149 0.262 RESID 25 (N): N 118.582 118.582 119.664 -1.082 RESID 25 (N): HA 4.707 4.707 4.599 0.108 RESID 25 (N): CA 53.593 53.593 53.495 0.097 RESID 25 (N): CB 39.188 39.188 39.046 0.142 RESID 25 (N): H 8.436 8.436 8.211 0.225 RESID 26 (E): N 121.262 121.262 124.540 -3.278 RESID 26 (E): HA 4.247 4.247 4.271 -0.024 RESID 26 (E): CA 56.310 56.310 56.100 0.210 RESID 26 (E): CB 30.342 30.342 30.636 -0.294 RESID 26 (E): H 8.196 8.196 8.521 -0.325 RESID 27 (V): N 121.381 121.381 120.217 1.164 RESID 27 (V): HA 4.036 4.036 3.919 0.117 RESID 27 (V): CA 62.396 62.396 63.751 -1.355 RESID 27 (V): CB 32.770 32.770 32.038 0.732 RESID 27 (V): H 8.092 8.092 8.178 -0.086 RESID 28 (A): N 127.549 127.549 122.494 5.055 RESID 28 (A): HA 4.300 4.300 4.458 -0.158 RESID 28 (A): CA 52.388 52.388 51.237 1.151 RESID 28 (A): CB 20.383 20.383 19.198 1.185 RESID 28 (A): H 8.280 8.280 7.702 0.578 RESID 29 (A): N 122.963 122.963 127.106 -4.143 RESID 29 (A): HA 4.257 4.257 4.160 0.097 RESID 29 (A): CA 52.737 52.737 53.354 -0.617 RESID 29 (A): CB 20.585 20.585 19.192 1.393 RESID 29 (A): H 8.182 8.182 8.703 -0.521 RESID 30 (N): N 117.863 117.863 117.426 0.437 RESID 30 (N): HA 4.697 4.697 4.657 0.040 RESID 30 (N): CA 53.107 53.107 54.672 -1.565 RESID 30 (N): CB 38.876 38.876 38.618 0.258 RESID 30 (N): H 8.323 8.323 8.577 -0.254 RESID 31 (V): N 120.074 120.074 118.300 1.774 RESID 31 (V): HA 4.131 4.131 4.290 -0.159 RESID 31 (V): CA 60.983 60.983 62.937 -1.954 RESID 31 (V): CB 32.827 32.827 32.666 0.161 RESID 31 (V): H 8.041 8.041 7.621 0.420 RESID 32 (E): N 124.378 124.378 120.586 3.792 RESID 32 (E): HA 4.339 4.339 4.139 0.200 RESID 32 (E): CA 56.728 56.728 57.299 -0.571 RESID 32 (E): CB 30.439 30.439 29.461 0.978 RESID 32 (E): H 8.487 8.487 8.362 0.125 RESID 33 (T): N 116.772 116.772 112.549 4.223 RESID 33 (T): HA 4.312 4.312 4.457 -0.145 RESID 33 (T): CA 60.472 60.472 61.865 -1.393 RESID 33 (T): CB 68.412 68.412 70.038 -1.626 RESID 33 (T): H 8.224 8.224 7.537 0.687 RESID 34 (R): N 124.955 124.955 125.652 -0.697 RESID 34 (R): HA 4.732 4.732 4.465 0.267 RESID 34 (R): CA 53.635 53.635 56.531 -2.896 RESID 34 (R): CB 30.581 30.581 28.858 1.723 RESID 34 (R): H 8.438 8.438 8.534 -0.096 RESID 35 (P): HA 4.667 4.667 4.554 0.113 RESID 35 (P): CA 61.995 61.995 61.895 0.100 RESID 35 (P): CB 32.459 32.459 32.534 -0.075 RESID 36 (E): N 121.398 121.398 119.461 1.937 RESID 36 (E): HA 4.509 4.509 4.407 0.102 RESID 36 (E): CA 55.563 55.563 55.871 -0.308 RESID 36 (E): CB 31.628 31.628 29.736 1.891 RESID 36 (E): H 8.663 8.663 8.474 0.189 RESID 37 (L): N 125.233 125.233 126.378 -1.145 RESID 37 (L): HA 5.240 5.240 4.370 0.870 RESID 37 (L): CA 54.120 54.120 55.208 -1.088 RESID 37 (L): CB 42.407 42.407 41.724 0.683 RESID 37 (L): H 8.352 8.352 8.581 -0.229 RESID 38 (I): N 121.904 121.904 122.187 -0.283 RESID 38 (I): HA 4.775 4.775 4.649 0.126 RESID 38 (I): CA 58.065 58.065 59.389 -1.323 RESID 38 (I): CB 41.790 41.790 39.917 1.873 RESID 38 (I): H 9.224 9.224 8.467 0.757 RESID 39 (T): N 111.692 111.692 111.644 0.048 RESID 39 (T): HA 5.443 5.443 4.979 0.464 RESID 39 (T): CA 57.825 57.825 61.181 -3.356 RESID 39 (T): CB 70.337 70.337 71.489 -1.152 RESID 39 (T): H 8.077 8.077 8.170 -0.093 RESID 40 (R): N 121.666 121.666 124.896 -3.230 RESID 40 (R): HA 4.707 4.707 4.677 0.030 RESID 40 (R): CA 55.674 55.674 55.067 0.607 RESID 40 (R): CB 34.932 34.932 33.373 1.559 RESID 40 (R): H 8.558 8.558 8.940 -0.382 RESID 41 (T): N 115.335 115.335 119.487 -4.152 RESID 41 (T): HA 5.345 5.345 4.896 0.449 RESID 41 (T): CA 59.028 59.028 62.529 -3.501 RESID 41 (T): CB 70.332 70.332 69.329 1.004 RESID 41 (T): H 8.532 8.532 8.505 0.027 RESID 42 (E): N 122.278 122.278 126.976 -4.698 RESID 42 (E): HA 4.705 4.705 4.473 0.232 RESID 42 (E): CA 54.318 54.318 54.803 -0.485 RESID 42 (E): CB 33.984 33.984 31.482 2.502 RESID 42 (E): H 9.049 9.049 8.169 0.880 RESID 43 (E): N 122.782 122.782 121.746 1.036 RESID 43 (E): HA 4.659 4.659 4.511 0.148 RESID 43 (E): CA 56.074 56.074 57.373 -1.299 RESID 43 (E): CB 31.559 31.559 29.598 1.961 RESID 43 (E): H 8.722 8.722 8.617 0.105 RESID 44 (I): N 123.255 123.255 126.661 -3.406 RESID 44 (I): HA 4.557 4.557 4.579 -0.022 RESID 44 (I): CA 55.622 55.622 58.229 -2.607 RESID 44 (I): CB 40.902 40.902 38.145 2.757 RESID 44 (I): H 7.740 7.740 8.022 -0.282 RESID 45 (P): HA 4.177 4.177 4.558 -0.381 RESID 45 (P): CA 61.978 61.978 62.222 -0.244 RESID 45 (P): CB 32.314 32.314 32.376 -0.062 RESID 46 (F): N 114.670 114.670 117.071 -2.401 RESID 46 (F): HA 4.913 4.913 4.753 0.160 RESID 46 (F): CA 54.749 54.749 56.559 -1.810 RESID 46 (F): CB 42.057 42.057 40.584 1.473 RESID 46 (F): H 6.912 6.912 8.013 -1.101 RESID 47 (E): N 120.217 120.217 120.421 -0.204 RESID 47 (E): HA 4.600 4.600 4.442 0.158 RESID 47 (E): CA 54.771 54.771 55.657 -0.886 RESID 47 (E): CB 32.338 32.338 32.672 -0.334 RESID 47 (E): H 8.271 8.271 8.601 -0.330 RESID 48 (V): N 121.331 121.331 123.807 -2.476 RESID 48 (V): HA 4.734 4.734 4.249 0.485 RESID 48 (V): CA 61.472 61.472 62.352 -0.880 RESID 48 (V): CB 32.699 32.699 32.367 0.333 RESID 48 (V): H 8.625 8.625 8.382 0.243 RESID 49 (I): N 132.310 132.310 124.287 8.023 RESID 49 (I): HA 4.205 4.205 4.418 -0.213 RESID 49 (I): CA 58.886 58.886 59.987 -1.101 RESID 49 (I): CB 39.037 39.037 41.008 -1.970 RESID 49 (I): H 9.505 9.505 8.151 1.354 RESID 50 (K): N 125.764 125.764 121.925 3.839 RESID 50 (K): HA 5.284 5.284 4.548 0.736 RESID 50 (K): CA 54.802 54.802 55.720 -0.918 RESID 50 (K): CB 34.186 34.186 32.303 1.883 RESID 50 (K): H 8.507 8.507 8.314 0.193 RESID 51 (K): N 124.935 124.935 124.850 0.085 RESID 51 (K): HA 4.608 4.608 4.492 0.116 RESID 51 (K): CA 54.006 54.006 55.270 -1.264 RESID 51 (K): CB 34.756 34.756 34.055 0.701 RESID 51 (K): H 9.066 9.066 8.783 0.283 RESID 52 (E): N 124.186 124.186 121.254 2.932 RESID 52 (E): HA 4.621 4.621 4.542 0.079 RESID 52 (E): CA 55.931 55.931 55.217 0.714 RESID 52 (E): CB 31.036 31.036 29.876 1.160 RESID 52 (E): H 8.777 8.777 8.532 0.245 RESID 53 (N): N 121.687 121.687 123.601 -1.914 RESID 53 (N): HA 5.240 5.240 5.106 0.134 RESID 53 (N): CA 49.409 49.409 50.193 -0.784 RESID 53 (N): CB 40.473 40.473 38.312 2.160 RESID 53 (N): H 8.890 8.890 8.343 0.547 RESID 54 (P): HA 4.587 4.587 4.392 0.195 RESID 54 (P): CA 62.650 62.650 64.603 -1.953 RESID 54 (P): CB 32.219 32.219 31.885 0.334 RESID 55 (N): N 115.629 115.629 115.491 0.138 RESID 55 (N): HA 4.695 4.695 4.502 0.193 RESID 55 (N): CA 53.685 53.685 54.105 -0.420 RESID 55 (N): CB 39.137 39.137 37.456 1.681 RESID 55 (N): H 8.422 8.422 8.152 0.270 RESID 56 (L): N 121.277 121.277 121.375 -0.098 RESID 56 (L): HA 4.686 4.686 4.422 0.264 RESID 56 (L): CA 52.145 52.145 53.287 -1.142 RESID 56 (L): CB 42.456 42.456 41.626 0.830 RESID 56 (L): H 7.278 7.278 7.527 -0.249 RESID 57 (P): HA 4.298 4.298 4.452 -0.154 RESID 57 (P): CA 61.332 61.332 62.320 -0.988 RESID 57 (P): CB 32.232 32.232 31.173 1.059 RESID 58 (A): N 123.896 123.896 120.282 3.614 RESID 58 (A): HA 3.892 3.892 3.910 -0.018 RESID 58 (A): CA 53.559 53.559 52.748 0.811 RESID 58 (A): CB 19.480 19.480 18.260 1.220 RESID 58 (A): H 8.263 8.263 7.705 0.558 RESID 59 (G): N 110.843 110.843 108.681 2.162 RESID 59 (G): CA 45.339 45.339 45.265 0.074 RESID 59 (G): H 8.755 8.755 8.236 0.519 RESID 60 (Q): N 121.444 121.444 122.546 -1.102 RESID 60 (Q): HA 4.251 4.251 4.259 -0.008 RESID 60 (Q): CA 56.080 56.080 56.234 -0.154 RESID 60 (Q): CB 29.876 29.876 29.282 0.595 RESID 60 (Q): H 7.877 7.877 8.166 -0.289 RESID 61 (E): N 123.364 123.364 127.472 -4.108 RESID 61 (E): HA 5.241 5.241 4.844 0.397 RESID 61 (E): CA 55.012 55.012 55.178 -0.166 RESID 61 (E): CB 32.368 32.368 30.884 1.484 RESID 61 (E): H 8.419 8.419 8.679 -0.260 RESID 62 (N): N 121.499 121.499 122.819 -1.320 RESID 62 (N): HA 5.078 5.078 5.039 0.039 RESID 62 (N): CA 51.617 51.617 52.228 -0.611 RESID 62 (N): CB 40.999 40.999 40.404 0.595 RESID 62 (N): H 9.164 9.164 8.308 0.856 RESID 63 (I): N 125.976 125.976 122.176 3.800 RESID 63 (I): HA 3.979 3.979 4.050 -0.071 RESID 63 (I): CA 61.650 61.650 61.735 -0.085 RESID 63 (I): CB 37.404 37.404 38.289 -0.886 RESID 63 (I): H 9.032 9.032 8.646 0.386 RESID 64 (I): N 130.073 130.073 127.522 2.551 RESID 64 (I): HA 4.139 4.139 4.253 -0.114 RESID 64 (I): CA 60.699 60.699 61.337 -0.638 RESID 64 (I): CB 38.029 38.029 38.523 -0.494 RESID 64 (I): H 8.876 8.876 9.070 -0.194 RESID 65 (T): N 116.771 116.771 115.884 0.887 RESID 65 (T): HA 4.349 4.349 4.417 -0.068 RESID 65 (T): CA 60.066 60.066 61.369 -1.303 RESID 65 (T): CB 71.059 71.059 70.336 0.723 RESID 65 (T): H 7.699 7.699 7.500 0.199 RESID 66 (A): N 130.117 130.117 129.985 0.132 RESID 66 (A): HA 3.928 3.928 4.091 -0.163 RESID 66 (A): CA 51.617 51.617 52.819 -1.202 RESID 66 (A): CB 19.653 19.653 19.189 0.464 RESID 66 (A): H 8.579 8.579 8.272 0.307 RESID 67 (G): N 107.619 107.619 111.255 -3.636 RESID 67 (G): CA 43.606 43.606 44.244 -0.638 RESID 67 (G): H 8.387 8.387 8.117 0.270 RESID 68 (V): N 123.776 123.776 124.006 -0.230 RESID 68 (V): HA 4.124 4.124 4.008 0.116 RESID 68 (V): CA 60.443 60.443 59.848 0.595 RESID 68 (V): CB 34.972 34.972 35.923 -0.951 RESID 68 (V): H 8.966 8.966 8.071 0.895 RESID 69 (K): N 125.803 125.803 124.857 0.946 RESID 69 (K): HA 4.448 4.448 4.351 0.097 RESID 69 (K): CA 57.012 57.012 57.709 -0.697 RESID 69 (K): CB 33.410 33.410 32.627 0.783 RESID 69 (K): H 8.799 8.799 8.701 0.098 RESID 70 (G): N 108.188 108.188 112.784 -4.596 RESID 70 (G): CA 43.549 43.549 44.215 -0.666 RESID 70 (G): H 8.858 8.858 8.236 0.622 RESID 71 (E): N 123.030 123.030 117.494 5.536 RESID 71 (E): HA 5.059 5.059 4.627 0.432 RESID 71 (E): CA 56.146 56.146 56.413 -0.267 RESID 71 (E): CB 36.142 36.142 34.125 2.017 RESID 71 (E): H 9.538 9.538 8.409 1.129 RESID 72 (R): N 126.426 126.426 122.622 3.804 RESID 72 (R): HA 5.059 5.059 4.902 0.157 RESID 72 (R): CA 54.001 54.001 55.410 -1.409 RESID 72 (R): CB 33.500 33.500 33.242 0.258 RESID 72 (R): H 9.191 9.191 8.365 0.826 RESID 73 (T): N 120.983 120.983 125.305 -4.322 RESID 73 (T): HA 4.522 4.522 4.435 0.087 RESID 73 (T): CA 60.953 60.953 64.249 -3.296 RESID 73 (T): CB 68.412 68.412 69.464 -1.052 RESID 73 (T): H 9.249 9.249 8.340 0.909 RESID 74 (H): N 125.685 125.685 126.494 -0.809 RESID 74 (H): HA 5.153 5.153 4.495 0.658 RESID 74 (H): CA 54.487 54.487 55.209 -0.722 RESID 74 (H): CB 32.997 32.997 31.084 1.913 RESID 74 (H): H 9.056 9.056 8.685 0.371 RESID 75 (Y): N 123.688 123.688 125.305 -1.617 RESID 75 (Y): HA 4.868 4.868 4.939 -0.071 RESID 75 (Y): CA 56.499 56.499 54.757 1.742 RESID 75 (Y): CB 38.425 38.425 36.583 1.842 RESID 75 (Y): H 8.945 8.945 7.464 1.481 RESID 76 (I): N 125.717 125.717 124.543 1.174 RESID 76 (I): HA 4.800 4.800 4.287 0.513 RESID 76 (I): CA 58.787 58.787 60.599 -1.812 RESID 76 (I): CB 42.034 42.034 39.579 2.455 RESID 76 (I): H 9.079 9.079 8.134 0.945 RESID 77 (S): N 120.473 120.473 118.346 2.127 RESID 77 (S): HA 5.183 5.183 4.805 0.378 RESID 77 (S): CA 55.930 55.930 57.323 -1.393 RESID 77 (S): CB 63.118 63.118 64.393 -1.275 RESID 77 (S): H 9.047 9.047 8.080 0.967 RESID 78 (V): N 128.488 128.488 126.429 2.059 RESID 78 (V): HA 4.729 4.729 4.066 0.663 RESID 78 (V): CA 60.517 60.517 62.179 -1.662 RESID 78 (V): CB 33.685 33.685 30.532 3.154 RESID 78 (V): H 9.301 9.301 8.532 0.769 RESID 79 (L): N 129.698 129.698 131.977 -2.279 RESID 79 (L): HA 4.783 4.783 4.660 0.123 RESID 79 (L): CA 53.873 53.873 53.796 0.077 RESID 79 (L): CB 45.605 45.605 42.952 2.653 RESID 79 (L): H 8.553 8.553 7.983 0.570 RESID 80 (T): N 123.276 123.276 120.014 3.262 RESID 80 (T): HA 5.096 5.096 4.451 0.645 RESID 80 (T): CA 60.231 60.231 63.220 -2.989 RESID 80 (T): CB 68.171 68.171 69.881 -1.710 RESID 80 (T): H 8.754 8.754 8.518 0.236 RESID 81 (E): N 125.405 125.405 123.934 1.471 RESID 81 (E): HA 4.530 4.530 4.416 0.114 RESID 81 (E): CA 55.372 55.372 56.508 -1.137 RESID 81 (E): CB 32.374 32.374 31.947 0.427 RESID 81 (E): H 8.615 8.615 8.151 0.464 RESID 82 (N): N 124.375 124.375 121.443 2.932 RESID 82 (N): HA 4.360 4.360 4.467 -0.107 RESID 82 (N): CA 54.328 54.328 53.550 0.778 RESID 82 (N): CB 37.432 37.432 37.719 -0.287 RESID 82 (N): H 9.559 9.559 9.021 0.538 RESID 83 (G): N 103.733 103.733 104.206 -0.473 RESID 83 (G): CA 45.359 45.359 44.819 0.540 RESID 83 (G): H 8.626 8.626 8.195 0.431 RESID 84 (K): N 121.407 121.407 119.427 1.980 RESID 84 (K): HA 4.698 4.698 4.440 0.258 RESID 84 (K): CA 55.182 55.182 55.542 -0.360 RESID 84 (K): CB 34.807 34.807 34.443 0.364 RESID 84 (K): H 7.813 7.813 7.884 -0.071 RESID 85 (T): N 121.799 121.799 122.023 -0.224 RESID 85 (T): HA 5.194 5.194 4.404 0.790 RESID 85 (T): CA 60.472 60.472 62.691 -2.219 RESID 85 (T): CB 69.134 69.134 69.172 -0.038 RESID 85 (T): H 8.796 8.796 8.499 0.297 RESID 86 (T): N 122.071 122.071 122.498 -0.427 RESID 86 (T): HA 4.535 4.535 4.613 -0.078 RESID 86 (T): CA 59.990 59.990 61.603 -1.613 RESID 86 (T): CB 69.856 69.856 70.866 -1.010 RESID 86 (T): H 9.134 9.134 8.173 0.961 RESID 87 (E): N 126.429 126.429 124.289 2.140 RESID 87 (E): HA 5.030 5.030 4.784 0.246 RESID 87 (E): CA 55.029 55.029 55.002 0.027 RESID 87 (E): CB 31.746 31.746 30.273 1.473 RESID 87 (E): H 8.905 8.905 8.591 0.314 RESID 88 (T): N 120.353 120.353 121.143 -0.790 RESID 88 (T): HA 4.450 4.450 4.633 -0.182 RESID 88 (T): CA 60.472 60.472 61.741 -1.269 RESID 88 (T): CB 70.646 70.646 71.310 -0.664 RESID 88 (T): H 9.016 9.016 8.482 0.534 RESID 89 (V): N 128.484 128.484 126.977 1.507 RESID 89 (V): HA 3.978 3.978 3.844 0.134 RESID 89 (V): CA 62.471 62.471 64.561 -2.090 RESID 89 (V): CB 31.216 31.216 32.673 -1.457 RESID 89 (V): H 9.054 9.054 8.734 0.320 RESID 90 (L): N 130.587 130.587 127.779 2.808 RESID 90 (L): HA 4.325 4.325 4.721 -0.396 RESID 90 (L): CA 56.129 56.129 55.592 0.537 RESID 90 (L): CB 42.958 42.958 44.620 -1.661 RESID 90 (L): H 9.426 9.426 8.695 0.731 RESID 91 (D): N 114.928 114.928 118.478 -3.550 RESID 91 (D): HA 4.846 4.846 4.757 0.089 RESID 91 (D): CA 53.688 53.688 54.185 -0.497 RESID 91 (D): CB 43.521 43.521 44.130 -0.609 RESID 91 (D): H 7.924 7.924 7.755 0.169 RESID 92 (S): N 117.203 117.203 117.995 -0.792 RESID 92 (S): HA 5.519 5.519 2.894 2.625 RESID 92 (S): CA 56.622 56.622 56.437 0.185 RESID 92 (S): CB 63.359 63.359 65.292 -1.933 RESID 92 (S): H 8.376 8.376 8.046 0.330 RESID 93 (Q): N 122.058 122.058 120.369 1.689 RESID 93 (Q): HA 4.731 4.731 4.513 0.218 RESID 93 (Q): CA 54.781 54.781 54.122 0.659 RESID 93 (Q): CB 33.312 33.312 31.546 1.766 RESID 93 (Q): H 9.005 9.005 7.854 1.151 RESID 94 (V): N 125.231 125.231 121.212 4.019 RESID 94 (V): HA 4.233 4.233 4.171 0.062 RESID 94 (V): CA 63.282 63.282 62.020 1.262 RESID 94 (V): CB 30.906 30.906 31.893 -0.987 RESID 94 (V): H 9.085 9.085 8.520 0.565 RESID 95 (T): N 121.170 121.170 121.862 -0.692 RESID 95 (T): HA 4.384 4.384 4.631 -0.247 RESID 95 (T): CA 60.953 60.953 61.211 -0.258 RESID 95 (T): CB 68.653 68.653 68.383 0.270 RESID 95 (T): H 8.521 8.521 8.311 0.210 RESID 96 (K): N 123.236 123.236 122.071 1.165 RESID 96 (K): HA 4.418 4.418 4.159 0.259 RESID 96 (K): CA 56.418 56.418 57.330 -0.912 RESID 96 (K): CB 35.690 35.690 33.174 2.516 RESID 96 (K): H 7.912 7.912 8.241 -0.329 RESID 97 (E): N 125.835 125.835 120.888 4.947 RESID 97 (E): HA 4.151 4.151 3.998 0.153 RESID 97 (E): CA 56.412 56.412 56.965 -0.553 RESID 97 (E): CB 29.948 29.948 29.992 -0.044 RESID 97 (E): H 8.665 8.665 7.895 0.770 RESID 98 (V): N 122.204 122.204 124.131 -1.927 RESID 98 (V): HA 3.915 3.915 4.292 -0.377 RESID 98 (V): CA 60.208 60.208 62.425 -2.217 RESID 98 (V): CB 33.692 33.692 32.432 1.260 RESID 98 (V): H 8.339 8.339 8.272 0.067 RESID 99 (I): N 127.874 127.874 129.568 -1.694 RESID 99 (I): HA 4.197 4.197 3.934 0.263 RESID 99 (I): CA 60.606 60.606 61.935 -1.329 RESID 99 (I): CB 39.186 39.186 38.220 0.966 RESID 99 (I): H 8.608 8.608 7.763 0.845 RESID 100 (N): N 123.343 123.343 125.928 -2.585 RESID 100 (N): HA 4.914 4.914 4.859 0.055 RESID 100 (N): CA 53.704 53.704 52.295 1.409 RESID 100 (N): CB 37.731 37.731 39.563 -1.833 RESID 100 (N): H 8.446 8.446 8.432 0.014 RESID 101 (Q): N 120.980 120.980 122.282 -1.302 RESID 101 (Q): HA 4.325 4.325 4.485 -0.160 RESID 101 (Q): CA 54.659 54.659 56.497 -1.838 RESID 101 (Q): CB 31.616 31.616 29.235 2.381 RESID 101 (Q): H 8.254 8.254 8.681 -0.427 RESID 102 (V): N 127.057 127.057 128.504 -1.447 RESID 102 (V): HA 4.965 4.965 4.263 0.702 RESID 102 (V): CA 60.264 60.264 61.609 -1.345 RESID 102 (V): CB 33.626 33.626 31.925 1.701 RESID 102 (V): H 8.742 8.742 8.242 0.500 RESID 103 (V): N 127.794 127.794 126.090 1.704 RESID 103 (V): HA 4.812 4.812 4.823 -0.011 RESID 103 (V): CA 58.547 58.547 59.847 -1.300 RESID 103 (V): CB 35.718 35.718 35.646 0.072 RESID 103 (V): H 9.160 9.160 8.478 0.682 RESID 104 (E): N 125.160 125.160 123.633 1.527 RESID 104 (E): HA 5.513 5.513 4.735 0.778 RESID 104 (E): CA 53.721 53.721 55.024 -1.303 RESID 104 (E): CB 32.383 32.383 31.775 0.608 RESID 104 (E): H 9.085 9.085 8.332 0.753 RESID 105 (V): N 117.602 117.602 124.631 -7.029 RESID 105 (V): HA 5.241 5.241 4.866 0.375 RESID 105 (V): CA 57.055 57.055 61.033 -3.978 RESID 105 (V): CB 35.204 35.204 33.436 1.768 RESID 105 (V): H 8.536 8.536 8.707 -0.171 RESID 106 (G): N 111.023 111.023 113.262 -2.239 RESID 106 (G): CA 46.117 46.117 44.732 1.385 RESID 106 (G): H 8.635 8.635 8.303 0.332 RESID 107 (A): N 127.369 127.369 126.392 0.977 RESID 107 (A): HA 4.515 4.515 4.283 0.232 RESID 107 (A): CA 50.477 50.477 50.987 -0.510 RESID 107 (A): CB 19.924 19.924 17.946 1.978 RESID 107 (A): H 7.929 7.929 7.967 -0.038 RESID 108 (P): HA 4.494 4.494 4.451 0.043 RESID 108 (P): CA 61.698 61.698 62.988 -1.290 RESID 108 (P): CB 31.900 31.900 32.572 -0.672 RESID 109 (V): N 119.821 119.821 118.543 1.278 RESID 109 (V): HA 4.092 4.092 4.181 -0.089 RESID 109 (V): CA 60.949 60.949 64.155 -3.206 RESID 109 (V): CB 32.389 32.389 31.645 0.744 RESID 109 (V): H 8.303 8.303 8.546 -0.243 RESID 110 (T): N 118.171 118.171 113.994 4.177 RESID 110 (T): HA 4.338 4.338 4.499 -0.161 RESID 110 (T): CA 59.028 59.028 62.040 -3.012 RESID 110 (T): CB 67.676 67.676 68.959 -1.283 RESID 110 (T): H 8.209 8.209 7.968 0.241 N HA C CA CB H RESID 10 (S): ----- -0.287 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.455 -2.788 ----- RESID 12 (G): 1.087 ----- ----- -0.106 ----- -0.058 RESID 13 (L): -1.285 0.070 ----- 0.453 0.848 0.173 RESID 14 (V): 3.665 ----- ----- ----- ----- -0.260 RESID 16 (R): -1.491 -0.223 ----- 0.460 -1.838 0.324 RESID 20 (M): ----- 0.061 ----- -1.080 -1.162 ----- RESID 21 (S): 4.175 0.235 ----- -1.701 0.208 0.122 RESID 22 (L): 3.273 0.050 ----- 0.105 -0.507 0.563 RESID 23 (D): 4.467 -0.037 ----- 0.869 1.127 -0.138 RESID 24 (E): 2.557 0.242 ----- 0.163 0.100 0.262 RESID 25 (N): -1.082 0.108 ----- 0.097 0.142 0.225 RESID 26 (E): -3.278 -0.024 ----- 0.210 -0.294 -0.325 RESID 27 (V): 1.164 0.117 ----- -1.355 0.732 -0.086 RESID 28 (A): 5.055 -0.158 ----- 1.151 1.185 0.578 RESID 29 (A): -4.143 0.097 ----- -0.617 1.393 -0.521 RESID 30 (N): 0.437 0.040 ----- -1.565 0.258 -0.254 RESID 31 (V): 1.774 -0.159 ----- -1.954 0.161 0.420 RESID 32 (E): 3.792 0.200 ----- -0.571 0.978 0.125 RESID 33 (T): 4.223 -0.145 ----- -1.393 -1.626 0.687 RESID 34 (R): -0.697 0.267 ----- -2.896 1.723 -0.096 RESID 35 (P): ----- 0.113 ----- 0.100 -0.075 ----- RESID 36 (E): 1.937 0.102 ----- -0.308 1.891 0.189 RESID 37 (L): -1.145 0.870 ----- -1.088 0.683 -0.229 RESID 38 (I): -0.283 0.126 ----- -1.323 1.873 0.757 RESID 39 (T): 0.048 0.464 ----- -3.356 -1.152 -0.093 RESID 40 (R): -3.230 0.030 ----- 0.607 1.559 -0.382 RESID 41 (T): -4.152 0.449 ----- -3.501 1.004 0.027 RESID 42 (E): -4.698 0.232 ----- -0.485 2.502 0.880 RESID 43 (E): 1.036 0.148 ----- -1.299 1.961 0.105 RESID 44 (I): -3.406 -0.022 ----- -2.607 2.757 -0.282 RESID 45 (P): ----- -0.381 ----- -0.244 -0.062 ----- RESID 46 (F): -2.401 0.160 ----- -1.810 1.473 -1.101 RESID 47 (E): -0.204 0.158 ----- -0.886 -0.334 -0.330 RESID 48 (V): -2.476 0.485 ----- -0.880 0.333 0.243 RESID 49 (I): 8.023 -0.213 ----- -1.101 -1.970 1.354 RESID 50 (K): 3.839 0.736 ----- -0.918 1.883 0.193 RESID 51 (K): 0.085 0.116 ----- -1.264 0.701 0.283 RESID 52 (E): 2.932 0.079 ----- 0.714 1.160 0.245 RESID 53 (N): -1.914 0.134 ----- -0.784 2.160 0.547 RESID 54 (P): ----- 0.195 ----- -1.953 0.334 ----- RESID 55 (N): 0.138 0.193 ----- -0.420 1.681 0.270 RESID 56 (L): -0.098 0.264 ----- -1.142 0.830 -0.249 RESID 57 (P): ----- -0.154 ----- -0.988 1.059 ----- RESID 58 (A): 3.614 -0.018 ----- 0.811 1.220 0.558 RESID 59 (G): 2.162 ----- ----- 0.074 ----- 0.519 RESID 60 (Q): -1.102 -0.008 ----- -0.154 0.595 -0.289 RESID 61 (E): -4.108 0.397 ----- -0.166 1.484 -0.260 RESID 62 (N): -1.320 0.039 ----- -0.611 0.595 0.856 RESID 63 (I): 3.800 -0.071 ----- -0.085 -0.886 0.386 RESID 64 (I): 2.551 -0.114 ----- -0.638 -0.494 -0.194 RESID 65 (T): 0.887 -0.068 ----- -1.303 0.723 0.199 RESID 66 (A): 0.132 -0.163 ----- -1.202 0.464 0.307 RESID 67 (G): -3.636 ----- ----- -0.638 ----- 0.270 RESID 68 (V): -0.230 0.116 ----- 0.595 -0.951 0.895 RESID 69 (K): 0.946 0.097 ----- -0.697 0.783 0.098 RESID 70 (G): -4.596 ----- ----- -0.666 ----- 0.622 RESID 71 (E): 5.536 0.432 ----- -0.267 2.017 1.129 RESID 72 (R): 3.804 0.157 ----- -1.409 0.258 0.826 RESID 73 (T): -4.322 0.087 ----- -3.296 -1.052 0.909 RESID 74 (H): -0.809 0.658 ----- -0.722 1.913 0.371 RESID 75 (Y): -1.617 -0.071 ----- 1.742 1.842 1.481 RESID 76 (I): 1.174 0.513 ----- -1.812 2.455 0.945 RESID 77 (S): 2.127 0.378 ----- -1.393 -1.275 0.967 RESID 78 (V): 2.059 0.663 ----- -1.662 3.154 0.769 RESID 79 (L): -2.279 0.123 ----- 0.077 2.653 0.570 RESID 80 (T): 3.262 0.645 ----- -2.989 -1.710 0.236 RESID 81 (E): 1.471 0.114 ----- -1.137 0.427 0.464 RESID 82 (N): 2.932 -0.107 ----- 0.778 -0.287 0.538 RESID 83 (G): -0.473 ----- ----- 0.540 ----- 0.431 RESID 84 (K): 1.980 0.258 ----- -0.360 0.364 -0.071 RESID 85 (T): -0.224 0.790 ----- -2.219 -0.038 0.297 RESID 86 (T): -0.427 -0.078 ----- -1.613 -1.010 0.961 RESID 87 (E): 2.140 0.246 ----- 0.027 1.473 0.314 RESID 88 (T): -0.790 -0.182 ----- -1.269 -0.664 0.534 RESID 89 (V): 1.507 0.134 ----- -2.090 -1.457 0.320 RESID 90 (L): 2.808 -0.396 ----- 0.537 -1.661 0.731 RESID 91 (D): -3.550 0.089 ----- -0.497 -0.609 0.169 RESID 92 (S): -0.792 2.625 ----- 0.185 -1.933 0.330 RESID 93 (Q): 1.689 0.218 ----- 0.659 1.766 1.151 RESID 94 (V): 4.019 0.062 ----- 1.262 -0.987 0.565 RESID 95 (T): -0.692 -0.247 ----- -0.258 0.270 0.210 RESID 96 (K): 1.165 0.259 ----- -0.912 2.516 -0.329 RESID 97 (E): 4.947 0.153 ----- -0.553 -0.044 0.770 RESID 98 (V): -1.927 -0.377 ----- -2.217 1.260 0.067 RESID 99 (I): -1.694 0.263 ----- -1.329 0.966 0.845 RESID 100 (N): -2.585 0.055 ----- 1.409 -1.833 0.014 RESID 101 (Q): -1.302 -0.160 ----- -1.838 2.381 -0.427 RESID 102 (V): -1.447 0.702 ----- -1.345 1.701 0.500 RESID 103 (V): 1.704 -0.011 ----- -1.300 0.072 0.682 RESID 104 (E): 1.527 0.778 ----- -1.303 0.608 0.753 RESID 105 (V): -7.029 0.375 ----- -3.978 1.768 -0.171 RESID 106 (G): -2.239 ----- ----- 1.385 ----- 0.332 RESID 107 (A): 0.977 0.232 ----- -0.510 1.978 -0.038 RESID 108 (P): ----- 0.043 ----- -1.290 -0.672 ----- RESID 109 (V): 1.278 -0.089 ----- -3.206 0.744 -0.243 RESID 110 (T): 4.177 -0.161 ----- -3.012 -1.283 0.241 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 90 Average Difference: -0.378 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 101 Average Difference: -0.129 +/- 0.422 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: 1.426 ppm Count: 95 Average Difference: 0.810 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 89 Average Difference: -0.477 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 90 Average Difference: -0.291 +/- 0.459 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 109.662 0.741 RESID 2 (G): H 8.459 8.459 8.367 0.092 RESID 10 (S): HA 4.435 4.435 4.649 -0.214 RESID 11 (S): CA 57.649 57.649 58.497 -0.848 RESID 11 (S): CB 62.672 62.672 64.246 -1.574 RESID 12 (G): N 110.471 110.471 110.063 0.408 RESID 12 (G): CA 45.312 45.312 44.714 0.598 RESID 12 (G): H 8.365 8.365 8.096 0.269 RESID 13 (L): N 121.432 121.432 121.583 -0.151 RESID 13 (L): HA 4.327 4.327 4.474 -0.147 RESID 13 (L): CA 55.573 55.573 56.101 -0.528 RESID 13 (L): CB 42.428 42.428 42.349 0.079 RESID 13 (L): H 8.024 8.024 8.462 -0.438 RESID 14 (V): N 122.309 122.309 112.039 10.270 RESID 14 (V): H 8.062 8.062 7.389 0.673 RESID 16 (R): N 121.951 121.951 118.350 3.601 RESID 16 (R): HA 4.312 4.312 4.605 -0.293 RESID 16 (R): CA 56.102 56.102 55.329 0.773 RESID 16 (R): CB 30.891 30.891 32.731 -1.840 RESID 16 (R): H 8.465 8.465 7.952 0.513 RESID 20 (M): HA 4.435 4.435 4.668 -0.233 RESID 20 (M): CA 55.500 55.500 55.957 -0.457 RESID 20 (M): CB 32.070 32.070 33.129 -1.059 RESID 21 (S): N 117.005 117.005 116.163 0.842 RESID 21 (S): HA 4.435 4.435 4.472 -0.037 RESID 21 (S): CA 57.066 57.066 58.857 -1.791 RESID 21 (S): CB 62.566 62.566 64.209 -1.643 RESID 21 (S): H 8.332 8.332 8.564 -0.232 RESID 22 (L): N 124.083 124.083 123.646 0.437 RESID 22 (L): HA 4.348 4.348 4.482 -0.135 RESID 22 (L): CA 55.471 55.471 55.064 0.407 RESID 22 (L): CB 42.322 42.322 43.462 -1.140 RESID 22 (L): H 8.340 8.340 8.253 0.087 RESID 23 (D): N 120.867 120.867 123.422 -2.555 RESID 23 (D): HA 4.566 4.566 4.522 0.044 RESID 23 (D): CA 54.687 54.687 54.692 -0.005 RESID 23 (D): CB 41.553 41.553 42.253 -0.700 RESID 23 (D): H 8.312 8.312 8.549 -0.237 RESID 24 (E): N 121.470 121.470 119.656 1.814 RESID 24 (E): HA 4.566 4.566 3.948 0.618 RESID 24 (E): CA 56.921 56.921 58.957 -2.036 RESID 24 (E): CB 30.015 30.015 28.391 1.624 RESID 24 (E): H 8.411 8.411 8.727 -0.316 RESID 25 (N): N 118.582 118.582 117.310 1.272 RESID 25 (N): HA 4.707 4.707 4.743 -0.036 RESID 25 (N): CA 53.593 53.593 53.277 0.316 RESID 25 (N): CB 39.188 39.188 39.633 -0.445 RESID 25 (N): H 8.436 8.436 8.283 0.153 RESID 26 (E): N 121.262 121.262 119.183 2.079 RESID 26 (E): HA 4.247 4.247 4.010 0.237 RESID 26 (E): CA 56.310 56.310 57.453 -1.143 RESID 26 (E): CB 30.342 30.342 28.192 2.150 RESID 26 (E): H 8.196 8.196 8.652 -0.456 RESID 27 (V): N 121.381 121.381 112.031 9.350 RESID 27 (V): HA 4.036 4.036 4.390 -0.354 RESID 27 (V): CA 62.396 62.396 59.728 2.668 RESID 27 (V): CB 32.770 32.770 33.624 -0.855 RESID 27 (V): H 8.092 8.092 7.362 0.730 RESID 28 (A): N 127.549 127.549 122.792 4.757 RESID 28 (A): HA 4.300 4.300 4.325 -0.025 RESID 28 (A): CA 52.388 52.388 52.397 -0.009 RESID 28 (A): CB 20.383 20.383 17.471 2.912 RESID 28 (A): H 8.280 8.280 8.314 -0.034 RESID 29 (A): N 122.963 122.963 126.783 -3.820 RESID 29 (A): HA 4.257 4.257 4.004 0.253 RESID 29 (A): CA 52.737 52.737 53.553 -0.816 RESID 29 (A): CB 20.585 20.585 19.270 1.315 RESID 29 (A): H 8.182 8.182 8.364 -0.182 RESID 30 (N): N 117.863 117.863 113.150 4.713 RESID 30 (N): HA 4.697 4.697 4.492 0.205 RESID 30 (N): CA 53.107 53.107 53.916 -0.809 RESID 30 (N): CB 38.876 38.876 38.433 0.443 RESID 30 (N): H 8.323 8.323 8.299 0.024 RESID 31 (V): N 120.074 120.074 118.523 1.551 RESID 31 (V): HA 4.131 4.131 4.292 -0.161 RESID 31 (V): CA 60.983 60.983 63.014 -2.031 RESID 31 (V): CB 32.827 32.827 30.846 1.981 RESID 31 (V): H 8.041 8.041 8.357 -0.316 RESID 32 (E): N 124.378 124.378 120.591 3.787 RESID 32 (E): HA 4.339 4.339 4.539 -0.200 RESID 32 (E): CA 56.728 56.728 56.224 0.504 RESID 32 (E): CB 30.439 30.439 29.996 0.443 RESID 32 (E): H 8.487 8.487 8.314 0.173 RESID 33 (T): N 116.772 116.772 115.641 1.131 RESID 33 (T): HA 4.312 4.312 4.488 -0.176 RESID 33 (T): CA 60.472 60.472 61.631 -1.159 RESID 33 (T): CB 68.412 68.412 68.481 -0.068 RESID 33 (T): H 8.224 8.224 8.068 0.156 RESID 34 (R): N 124.955 124.955 120.652 4.303 RESID 34 (R): HA 4.732 4.732 4.036 0.696 RESID 34 (R): CA 53.635 53.635 56.400 -2.765 RESID 34 (R): CB 30.581 30.581 29.518 1.063 RESID 34 (R): H 8.438 8.438 7.626 0.812 RESID 35 (P): HA 4.667 4.667 4.298 0.369 RESID 35 (P): CA 61.995 61.995 64.272 -2.277 RESID 35 (P): CB 32.459 32.459 32.158 0.301 RESID 36 (E): N 121.398 121.398 116.299 5.099 RESID 36 (E): HA 4.509 4.509 4.538 -0.029 RESID 36 (E): CA 55.563 55.563 56.162 -0.599 RESID 36 (E): CB 31.628 31.628 32.435 -0.807 RESID 36 (E): H 8.663 8.663 8.427 0.236 RESID 37 (L): N 125.233 125.233 122.501 2.732 RESID 37 (L): HA 5.240 5.240 4.664 0.576 RESID 37 (L): CA 54.120 54.120 54.699 -0.579 RESID 37 (L): CB 42.407 42.407 42.493 -0.086 RESID 37 (L): H 8.352 8.352 8.537 -0.185 RESID 38 (I): N 121.904 121.904 121.836 0.068 RESID 38 (I): HA 4.775 4.775 4.671 0.104 RESID 38 (I): CA 58.065 58.065 59.614 -1.548 RESID 38 (I): CB 41.790 41.790 39.989 1.802 RESID 38 (I): H 9.224 9.224 8.535 0.689 RESID 39 (T): N 111.692 111.692 110.569 1.123 RESID 39 (T): HA 5.443 5.443 5.205 0.238 RESID 39 (T): CA 57.825 57.825 60.793 -2.968 RESID 39 (T): CB 70.337 70.337 71.336 -0.999 RESID 39 (T): H 8.077 8.077 8.251 -0.174 RESID 40 (R): N 121.666 121.666 122.598 -0.932 RESID 40 (R): HA 4.707 4.707 4.615 0.092 RESID 40 (R): CA 55.674 55.674 55.889 -0.215 RESID 40 (R): CB 34.932 34.932 33.245 1.687 RESID 40 (R): H 8.558 8.558 9.031 -0.473 RESID 41 (T): N 115.335 115.335 117.980 -2.645 RESID 41 (T): HA 5.345 5.345 5.090 0.255 RESID 41 (T): CA 59.028 59.028 61.631 -2.603 RESID 41 (T): CB 70.332 70.332 69.747 0.585 RESID 41 (T): H 8.532 8.532 8.504 0.028 RESID 42 (E): N 122.278 122.278 125.377 -3.099 RESID 42 (E): HA 4.705 4.705 4.468 0.237 RESID 42 (E): CA 54.318 54.318 54.421 -0.103 RESID 42 (E): CB 33.984 33.984 31.204 2.780 RESID 42 (E): H 9.049 9.049 8.878 0.171 RESID 43 (E): N 122.782 122.782 122.030 0.752 RESID 43 (E): HA 4.659 4.659 4.189 0.470 RESID 43 (E): CA 56.074 56.074 57.497 -1.423 RESID 43 (E): CB 31.559 31.559 29.033 2.526 RESID 43 (E): H 8.722 8.722 8.592 0.130 RESID 44 (I): N 123.255 123.255 126.972 -3.717 RESID 44 (I): HA 4.557 4.557 4.450 0.107 RESID 44 (I): CA 55.622 55.622 58.131 -2.509 RESID 44 (I): CB 40.902 40.902 38.911 1.991 RESID 44 (I): H 7.740 7.740 7.782 -0.042 RESID 45 (P): HA 4.177 4.177 4.604 -0.427 RESID 45 (P): CA 61.978 61.978 62.248 -0.270 RESID 45 (P): CB 32.314 32.314 32.278 0.036 RESID 46 (F): N 114.670 114.670 119.194 -4.524 RESID 46 (F): HA 4.913 4.913 4.720 0.193 RESID 46 (F): CA 54.749 54.749 56.266 -1.517 RESID 46 (F): CB 42.057 42.057 40.215 1.842 RESID 46 (F): H 6.912 6.912 8.198 -1.286 RESID 47 (E): N 120.217 120.217 120.436 -0.219 RESID 47 (E): HA 4.600 4.600 4.296 0.304 RESID 47 (E): CA 54.771 54.771 55.353 -0.582 RESID 47 (E): CB 32.338 32.338 31.774 0.564 RESID 47 (E): H 8.271 8.271 8.657 -0.386 RESID 48 (V): N 121.331 121.331 124.318 -2.987 RESID 48 (V): HA 4.734 4.734 4.335 0.399 RESID 48 (V): CA 61.472 61.472 62.174 -0.702 RESID 48 (V): CB 32.699 32.699 32.859 -0.160 RESID 48 (V): H 8.625 8.625 8.482 0.143 RESID 49 (I): N 132.310 132.310 128.122 4.188 RESID 49 (I): HA 4.205 4.205 4.451 -0.246 RESID 49 (I): CA 58.886 58.886 58.857 0.029 RESID 49 (I): CB 39.037 39.037 40.837 -1.800 RESID 49 (I): H 9.505 9.505 8.088 1.417 RESID 50 (K): N 125.764 125.764 123.495 2.269 RESID 50 (K): HA 5.284 5.284 4.535 0.749 RESID 50 (K): CA 54.802 54.802 55.117 -0.315 RESID 50 (K): CB 34.186 34.186 32.639 1.547 RESID 50 (K): H 8.507 8.507 8.388 0.119 RESID 51 (K): N 124.935 124.935 124.629 0.306 RESID 51 (K): HA 4.608 4.608 4.479 0.129 RESID 51 (K): CA 54.006 54.006 55.129 -1.123 RESID 51 (K): CB 34.756 34.756 34.380 0.376 RESID 51 (K): H 9.066 9.066 7.923 1.143 RESID 52 (E): N 124.186 124.186 121.716 2.470 RESID 52 (E): HA 4.621 4.621 5.124 -0.503 RESID 52 (E): CA 55.931 55.931 55.083 0.848 RESID 52 (E): CB 31.036 31.036 30.290 0.746 RESID 52 (E): H 8.777 8.777 8.649 0.128 RESID 53 (N): N 121.687 121.687 123.485 -1.798 RESID 53 (N): HA 5.240 5.240 5.213 0.027 RESID 53 (N): CA 49.409 49.409 50.577 -1.167 RESID 53 (N): CB 40.473 40.473 39.257 1.216 RESID 53 (N): H 8.890 8.890 9.084 -0.194 RESID 54 (P): HA 4.587 4.587 4.485 0.102 RESID 54 (P): CA 62.650 62.650 64.251 -1.601 RESID 54 (P): CB 32.219 32.219 31.999 0.220 RESID 55 (N): N 115.629 115.629 116.243 -0.614 RESID 55 (N): HA 4.695 4.695 4.516 0.179 RESID 55 (N): CA 53.685 53.685 54.471 -0.786 RESID 55 (N): CB 39.137 39.137 38.432 0.705 RESID 55 (N): H 8.422 8.422 8.484 -0.062 RESID 56 (L): N 121.277 121.277 120.753 0.524 RESID 56 (L): HA 4.686 4.686 4.516 0.170 RESID 56 (L): CA 52.145 52.145 52.894 -0.749 RESID 56 (L): CB 42.456 42.456 41.633 0.823 RESID 56 (L): H 7.278 7.278 7.430 -0.152 RESID 57 (P): HA 4.298 4.298 4.466 -0.168 RESID 57 (P): CA 61.332 61.332 62.273 -0.941 RESID 57 (P): CB 32.232 32.232 31.164 1.068 RESID 58 (A): N 123.896 123.896 119.539 4.357 RESID 58 (A): HA 3.892 3.892 4.048 -0.156 RESID 58 (A): CA 53.559 53.559 52.630 0.929 RESID 58 (A): CB 19.480 19.480 18.788 0.692 RESID 58 (A): H 8.263 8.263 7.342 0.921 RESID 59 (G): N 110.843 110.843 110.223 0.620 RESID 59 (G): CA 45.339 45.339 45.748 -0.409 RESID 59 (G): H 8.755 8.755 8.522 0.233 RESID 60 (Q): N 121.444 121.444 118.499 2.945 RESID 60 (Q): HA 4.251 4.251 4.410 -0.159 RESID 60 (Q): CA 56.080 56.080 55.050 1.030 RESID 60 (Q): CB 29.876 29.876 31.357 -1.481 RESID 60 (Q): H 7.877 7.877 7.998 -0.121 RESID 61 (E): N 123.364 123.364 124.928 -1.564 RESID 61 (E): HA 5.241 5.241 4.933 0.308 RESID 61 (E): CA 55.012 55.012 55.213 -0.201 RESID 61 (E): CB 32.368 32.368 31.959 0.409 RESID 61 (E): H 8.419 8.419 8.596 -0.177 RESID 62 (N): N 121.499 121.499 125.300 -3.801 RESID 62 (N): HA 5.078 5.078 4.950 0.128 RESID 62 (N): CA 51.617 51.617 51.820 -0.203 RESID 62 (N): CB 40.999 40.999 40.163 0.836 RESID 62 (N): H 9.164 9.164 8.193 0.971 RESID 63 (I): N 125.976 125.976 125.998 -0.022 RESID 63 (I): HA 3.979 3.979 4.137 -0.158 RESID 63 (I): CA 61.650 61.650 60.132 1.518 RESID 63 (I): CB 37.404 37.404 35.783 1.621 RESID 63 (I): H 9.032 9.032 8.765 0.267 RESID 64 (I): N 130.073 130.073 129.190 0.883 RESID 64 (I): HA 4.139 4.139 4.001 0.138 RESID 64 (I): CA 60.699 60.699 63.303 -2.604 RESID 64 (I): CB 38.029 38.029 38.524 -0.495 RESID 64 (I): H 8.876 8.876 8.561 0.315 RESID 65 (T): N 116.771 116.771 114.498 2.273 RESID 65 (T): HA 4.349 4.349 4.456 -0.107 RESID 65 (T): CA 60.066 60.066 60.905 -0.839 RESID 65 (T): CB 71.059 71.059 69.209 1.850 RESID 65 (T): H 7.699 7.699 7.655 0.044 RESID 66 (A): N 130.117 130.117 127.794 2.323 RESID 66 (A): HA 3.928 3.928 4.288 -0.360 RESID 66 (A): CA 51.617 51.617 52.743 -1.126 RESID 66 (A): CB 19.653 19.653 19.515 0.138 RESID 66 (A): H 8.579 8.579 8.208 0.371 RESID 67 (G): N 107.619 107.619 108.967 -1.348 RESID 67 (G): CA 43.606 43.606 43.650 -0.044 RESID 67 (G): H 8.387 8.387 7.911 0.476 RESID 68 (V): N 123.776 123.776 122.216 1.560 RESID 68 (V): HA 4.124 4.124 4.243 -0.119 RESID 68 (V): CA 60.443 60.443 60.444 -0.001 RESID 68 (V): CB 34.972 34.972 36.066 -1.094 RESID 68 (V): H 8.966 8.966 8.076 0.890 RESID 69 (K): N 125.803 125.803 126.298 -0.495 RESID 69 (K): HA 4.448 4.448 4.441 0.007 RESID 69 (K): CA 57.012 57.012 56.650 0.362 RESID 69 (K): CB 33.410 33.410 31.340 2.070 RESID 69 (K): H 8.799 8.799 8.801 -0.002 RESID 70 (G): N 108.188 108.188 112.103 -3.915 RESID 70 (G): CA 43.549 43.549 44.508 -0.959 RESID 70 (G): H 8.858 8.858 8.057 0.801 RESID 71 (E): N 123.030 123.030 119.619 3.411 RESID 71 (E): HA 5.059 5.059 4.654 0.405 RESID 71 (E): CA 56.146 56.146 56.355 -0.209 RESID 71 (E): CB 36.142 36.142 31.760 4.382 RESID 71 (E): H 9.538 9.538 8.298 1.240 RESID 72 (R): N 126.426 126.426 126.319 0.107 RESID 72 (R): HA 5.059 5.059 4.951 0.108 RESID 72 (R): CA 54.001 54.001 54.684 -0.683 RESID 72 (R): CB 33.500 33.500 32.098 1.402 RESID 72 (R): H 9.191 9.191 8.071 1.120 RESID 73 (T): N 120.983 120.983 123.037 -2.054 RESID 73 (T): HA 4.522 4.522 4.529 -0.007 RESID 73 (T): CA 60.953 60.953 64.570 -3.617 RESID 73 (T): CB 68.412 68.412 69.573 -1.161 RESID 73 (T): H 9.249 9.249 8.720 0.529 RESID 74 (H): N 125.685 125.685 126.344 -0.659 RESID 74 (H): HA 5.153 5.153 4.949 0.204 RESID 74 (H): CA 54.487 54.487 55.042 -0.555 RESID 74 (H): CB 32.997 32.997 31.860 1.137 RESID 74 (H): H 9.056 9.056 9.201 -0.145 RESID 75 (Y): N 123.688 123.688 124.805 -1.117 RESID 75 (Y): HA 4.868 4.868 4.936 -0.068 RESID 75 (Y): CA 56.499 56.499 54.234 2.265 RESID 75 (Y): CB 38.425 38.425 37.187 1.238 RESID 75 (Y): H 8.945 8.945 8.341 0.604 RESID 76 (I): N 125.717 125.717 124.108 1.609 RESID 76 (I): HA 4.800 4.800 4.276 0.524 RESID 76 (I): CA 58.787 58.787 60.120 -1.333 RESID 76 (I): CB 42.034 42.034 39.836 2.198 RESID 76 (I): H 9.079 9.079 8.570 0.509 RESID 77 (S): N 120.473 120.473 119.854 0.619 RESID 77 (S): HA 5.183 5.183 4.770 0.413 RESID 77 (S): CA 55.930 55.930 57.291 -1.361 RESID 77 (S): CB 63.118 63.118 63.610 -0.492 RESID 77 (S): H 9.047 9.047 8.084 0.963 RESID 78 (V): N 128.488 128.488 129.683 -1.195 RESID 78 (V): HA 4.729 4.729 4.013 0.716 RESID 78 (V): CA 60.517 60.517 62.745 -2.228 RESID 78 (V): CB 33.685 33.685 32.047 1.638 RESID 78 (V): H 9.301 9.301 8.130 1.171 RESID 79 (L): N 129.698 129.698 131.701 -2.003 RESID 79 (L): HA 4.783 4.783 4.660 0.123 RESID 79 (L): CA 53.873 53.873 53.355 0.518 RESID 79 (L): CB 45.605 45.605 41.955 3.650 RESID 79 (L): H 8.553 8.553 8.438 0.115 RESID 80 (T): N 123.276 123.276 123.114 0.162 RESID 80 (T): HA 5.096 5.096 4.646 0.450 RESID 80 (T): CA 60.231 60.231 63.493 -3.262 RESID 80 (T): CB 68.171 68.171 69.290 -1.119 RESID 80 (T): H 8.754 8.754 8.011 0.743 RESID 81 (E): N 125.405 125.405 128.032 -2.627 RESID 81 (E): HA 4.530 4.530 4.506 0.024 RESID 81 (E): CA 55.372 55.372 55.662 -0.290 RESID 81 (E): CB 32.374 32.374 31.260 1.114 RESID 81 (E): H 8.615 8.615 8.097 0.518 RESID 82 (N): N 124.375 124.375 121.618 2.757 RESID 82 (N): HA 4.360 4.360 4.465 -0.105 RESID 82 (N): CA 54.328 54.328 53.811 0.517 RESID 82 (N): CB 37.432 37.432 37.562 -0.130 RESID 82 (N): H 9.559 9.559 9.137 0.422 RESID 83 (G): N 103.733 103.733 105.412 -1.679 RESID 83 (G): CA 45.359 45.359 44.945 0.414 RESID 83 (G): H 8.626 8.626 8.267 0.359 RESID 84 (K): N 121.407 121.407 117.533 3.874 RESID 84 (K): HA 4.698 4.698 4.579 0.119 RESID 84 (K): CA 55.182 55.182 55.139 0.043 RESID 84 (K): CB 34.807 34.807 34.568 0.239 RESID 84 (K): H 7.813 7.813 7.746 0.067 RESID 85 (T): N 121.799 121.799 116.949 4.850 RESID 85 (T): HA 5.194 5.194 4.547 0.647 RESID 85 (T): CA 60.472 60.472 60.536 -0.064 RESID 85 (T): CB 69.134 69.134 69.178 -0.044 RESID 85 (T): H 8.796 8.796 8.559 0.237 RESID 86 (T): N 122.071 122.071 117.376 4.695 RESID 86 (T): HA 4.535 4.535 4.338 0.197 RESID 86 (T): CA 59.990 59.990 61.027 -1.037 RESID 86 (T): CB 69.856 69.856 69.147 0.709 RESID 86 (T): H 9.134 9.134 8.569 0.565 RESID 87 (E): N 126.429 126.429 127.081 -0.652 RESID 87 (E): HA 5.030 5.030 4.306 0.724 RESID 87 (E): CA 55.029 55.029 56.654 -1.625 RESID 87 (E): CB 31.746 31.746 29.669 2.077 RESID 87 (E): H 8.905 8.905 8.525 0.380 RESID 88 (T): N 120.353 120.353 121.807 -1.454 RESID 88 (T): HA 4.450 4.450 4.544 -0.094 RESID 88 (T): CA 60.472 60.472 61.224 -0.752 RESID 88 (T): CB 70.646 70.646 70.984 -0.338 RESID 88 (T): H 9.016 9.016 8.060 0.956 RESID 89 (V): N 128.484 128.484 127.180 1.304 RESID 89 (V): HA 3.978 3.978 3.905 0.073 RESID 89 (V): CA 62.471 62.471 64.032 -1.561 RESID 89 (V): CB 31.216 31.216 32.422 -1.206 RESID 89 (V): H 9.054 9.054 8.838 0.216 RESID 90 (L): N 130.587 130.587 129.132 1.455 RESID 90 (L): HA 4.325 4.325 4.790 -0.466 RESID 90 (L): CA 56.129 56.129 55.055 1.074 RESID 90 (L): CB 42.958 42.958 43.281 -0.323 RESID 90 (L): H 9.426 9.426 8.453 0.973 RESID 91 (D): N 114.928 114.928 118.512 -3.584 RESID 91 (D): HA 4.846 4.846 4.753 0.093 RESID 91 (D): CA 53.688 53.688 53.111 0.577 RESID 91 (D): CB 43.521 43.521 43.366 0.155 RESID 91 (D): H 7.924 7.924 7.941 -0.017 RESID 92 (S): N 117.203 117.203 115.648 1.555 RESID 92 (S): HA 5.519 5.519 3.013 2.506 RESID 92 (S): CA 56.622 56.622 56.257 0.365 RESID 92 (S): CB 63.359 63.359 65.133 -1.774 RESID 92 (S): H 8.376 8.376 7.984 0.392 RESID 93 (Q): N 122.058 122.058 118.175 3.883 RESID 93 (Q): HA 4.731 4.731 4.558 0.173 RESID 93 (Q): CA 54.781 54.781 53.499 1.282 RESID 93 (Q): CB 33.312 33.312 32.513 0.799 RESID 93 (Q): H 9.005 9.005 8.027 0.978 RESID 94 (V): N 125.231 125.231 122.120 3.111 RESID 94 (V): HA 4.233 4.233 4.188 0.045 RESID 94 (V): CA 63.282 63.282 62.379 0.903 RESID 94 (V): CB 30.906 30.906 30.975 -0.069 RESID 94 (V): H 9.085 9.085 8.538 0.547 RESID 95 (T): N 121.170 121.170 120.179 0.991 RESID 95 (T): HA 4.384 4.384 4.553 -0.169 RESID 95 (T): CA 60.953 60.953 61.085 -0.132 RESID 95 (T): CB 68.653 68.653 68.435 0.218 RESID 95 (T): H 8.521 8.521 8.317 0.204 RESID 96 (K): N 123.236 123.236 122.248 0.988 RESID 96 (K): HA 4.418 4.418 4.219 0.199 RESID 96 (K): CA 56.418 56.418 57.036 -0.618 RESID 96 (K): CB 35.690 35.690 33.255 2.435 RESID 96 (K): H 7.912 7.912 8.380 -0.468 RESID 97 (E): N 125.835 125.835 119.415 6.420 RESID 97 (E): HA 4.151 4.151 4.128 0.023 RESID 97 (E): CA 56.412 56.412 56.602 -0.190 RESID 97 (E): CB 29.948 29.948 29.463 0.485 RESID 97 (E): H 8.665 8.665 8.196 0.469 RESID 98 (V): N 122.204 122.204 122.418 -0.214 RESID 98 (V): HA 3.915 3.915 4.116 -0.201 RESID 98 (V): CA 60.208 60.208 62.550 -2.342 RESID 98 (V): CB 33.692 33.692 32.164 1.528 RESID 98 (V): H 8.339 8.339 8.375 -0.036 RESID 99 (I): N 127.874 127.874 128.396 -0.522 RESID 99 (I): HA 4.197 4.197 4.012 0.185 RESID 99 (I): CA 60.606 60.606 60.636 -0.030 RESID 99 (I): CB 39.186 39.186 37.474 1.712 RESID 99 (I): H 8.608 8.608 7.865 0.743 RESID 100 (N): N 123.343 123.343 125.586 -2.243 RESID 100 (N): HA 4.914 4.914 4.804 0.110 RESID 100 (N): CA 53.704 53.704 51.967 1.737 RESID 100 (N): CB 37.731 37.731 40.008 -2.276 RESID 100 (N): H 8.446 8.446 8.342 0.104 RESID 101 (Q): N 120.980 120.980 123.277 -2.297 RESID 101 (Q): HA 4.325 4.325 4.351 -0.026 RESID 101 (Q): CA 54.659 54.659 55.338 -0.679 RESID 101 (Q): CB 31.616 31.616 28.158 3.458 RESID 101 (Q): H 8.254 8.254 8.688 -0.434 RESID 102 (V): N 127.057 127.057 129.366 -2.309 RESID 102 (V): HA 4.965 4.965 4.161 0.804 RESID 102 (V): CA 60.264 60.264 61.845 -1.581 RESID 102 (V): CB 33.626 33.626 31.583 2.043 RESID 102 (V): H 8.742 8.742 8.981 -0.239 RESID 103 (V): N 127.794 127.794 127.695 0.099 RESID 103 (V): HA 4.812 4.812 5.225 -0.413 RESID 103 (V): CA 58.547 58.547 58.430 0.117 RESID 103 (V): CB 35.718 35.718 35.708 0.010 RESID 103 (V): H 9.160 9.160 8.068 1.092 RESID 104 (E): N 125.160 125.160 126.206 -1.046 RESID 104 (E): HA 5.513 5.513 4.617 0.896 RESID 104 (E): CA 53.721 53.721 55.097 -1.376 RESID 104 (E): CB 32.383 32.383 32.745 -0.362 RESID 104 (E): H 9.085 9.085 8.088 0.997 RESID 105 (V): N 117.602 117.602 122.030 -4.428 RESID 105 (V): HA 5.241 5.241 5.077 0.164 RESID 105 (V): CA 57.055 57.055 59.598 -2.543 RESID 105 (V): CB 35.204 35.204 34.217 0.987 RESID 105 (V): H 8.536 8.536 8.963 -0.427 RESID 106 (G): N 111.023 111.023 113.451 -2.428 RESID 106 (G): CA 46.117 46.117 44.823 1.294 RESID 106 (G): H 8.635 8.635 8.259 0.376 RESID 107 (A): N 127.369 127.369 128.129 -0.760 RESID 107 (A): HA 4.515 4.515 4.107 0.408 RESID 107 (A): CA 50.477 50.477 51.975 -1.498 RESID 107 (A): CB 19.924 19.924 17.638 2.286 RESID 107 (A): H 7.929 7.929 8.014 -0.085 RESID 108 (P): HA 4.494 4.494 4.556 -0.062 RESID 108 (P): CA 61.698 61.698 62.630 -0.931 RESID 108 (P): CB 31.900 31.900 32.271 -0.371 RESID 109 (V): N 119.821 119.821 116.499 3.322 RESID 109 (V): HA 4.092 4.092 4.251 -0.159 RESID 109 (V): CA 60.949 60.949 63.996 -3.047 RESID 109 (V): CB 32.389 32.389 31.649 0.740 RESID 109 (V): H 8.303 8.303 8.158 0.145 RESID 110 (T): N 118.171 118.171 112.088 6.083 RESID 110 (T): HA 4.338 4.338 4.319 0.019 RESID 110 (T): CA 59.028 59.028 63.153 -4.125 RESID 110 (T): CB 67.676 67.676 69.009 -1.333 RESID 110 (T): H 8.209 8.209 8.182 0.027 N HA C CA CB H RESID 10 (S): ----- -0.214 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.848 -1.574 ----- RESID 12 (G): 0.408 ----- ----- 0.598 ----- 0.269 RESID 13 (L): -0.151 -0.147 ----- -0.528 0.079 -0.438 RESID 14 (V): 10.270 ----- ----- ----- ----- 0.673 RESID 16 (R): 3.601 -0.293 ----- 0.773 -1.840 0.513 RESID 20 (M): ----- -0.233 ----- -0.457 -1.059 ----- RESID 21 (S): 0.842 -0.037 ----- -1.791 -1.643 -0.232 RESID 22 (L): 0.437 -0.135 ----- 0.407 -1.140 0.087 RESID 23 (D): -2.555 0.044 ----- -0.005 -0.700 -0.237 RESID 24 (E): 1.814 0.618 ----- -2.036 1.624 -0.316 RESID 25 (N): 1.272 -0.036 ----- 0.316 -0.445 0.153 RESID 26 (E): 2.079 0.237 ----- -1.143 2.150 -0.456 RESID 27 (V): 9.350 -0.354 ----- 2.668 -0.855 0.730 RESID 28 (A): 4.757 -0.025 ----- -0.009 2.912 -0.034 RESID 29 (A): -3.820 0.253 ----- -0.816 1.315 -0.182 RESID 30 (N): 4.713 0.205 ----- -0.809 0.443 0.024 RESID 31 (V): 1.551 -0.161 ----- -2.031 1.981 -0.316 RESID 32 (E): 3.787 -0.200 ----- 0.504 0.443 0.173 RESID 33 (T): 1.131 -0.176 ----- -1.159 -0.068 0.156 RESID 34 (R): 4.303 0.696 ----- -2.765 1.063 0.812 RESID 35 (P): ----- 0.369 ----- -2.277 0.301 ----- RESID 36 (E): 5.099 -0.029 ----- -0.599 -0.807 0.236 RESID 37 (L): 2.732 0.576 ----- -0.579 -0.086 -0.185 RESID 38 (I): 0.068 0.104 ----- -1.548 1.802 0.689 RESID 39 (T): 1.123 0.238 ----- -2.968 -0.999 -0.174 RESID 40 (R): -0.932 0.092 ----- -0.215 1.687 -0.473 RESID 41 (T): -2.645 0.255 ----- -2.603 0.585 0.028 RESID 42 (E): -3.099 0.237 ----- -0.103 2.780 0.171 RESID 43 (E): 0.752 0.470 ----- -1.423 2.526 0.130 RESID 44 (I): -3.717 0.107 ----- -2.509 1.991 -0.042 RESID 45 (P): ----- -0.427 ----- -0.270 0.036 ----- RESID 46 (F): -4.524 0.193 ----- -1.517 1.842 -1.286 RESID 47 (E): -0.219 0.304 ----- -0.582 0.564 -0.386 RESID 48 (V): -2.987 0.399 ----- -0.702 -0.160 0.143 RESID 49 (I): 4.188 -0.246 ----- 0.029 -1.800 1.417 RESID 50 (K): 2.269 0.749 ----- -0.315 1.547 0.119 RESID 51 (K): 0.306 0.129 ----- -1.123 0.376 1.143 RESID 52 (E): 2.470 -0.503 ----- 0.848 0.746 0.128 RESID 53 (N): -1.798 0.027 ----- -1.167 1.216 -0.194 RESID 54 (P): ----- 0.102 ----- -1.601 0.220 ----- RESID 55 (N): -0.614 0.179 ----- -0.786 0.705 -0.062 RESID 56 (L): 0.524 0.170 ----- -0.749 0.823 -0.152 RESID 57 (P): ----- -0.168 ----- -0.941 1.068 ----- RESID 58 (A): 4.357 -0.156 ----- 0.929 0.692 0.921 RESID 59 (G): 0.620 ----- ----- -0.409 ----- 0.233 RESID 60 (Q): 2.945 -0.159 ----- 1.030 -1.481 -0.121 RESID 61 (E): -1.564 0.308 ----- -0.201 0.409 -0.177 RESID 62 (N): -3.801 0.128 ----- -0.203 0.836 0.971 RESID 63 (I): -0.022 -0.158 ----- 1.518 1.621 0.267 RESID 64 (I): 0.883 0.138 ----- -2.604 -0.495 0.315 RESID 65 (T): 2.273 -0.107 ----- -0.839 1.850 0.044 RESID 66 (A): 2.323 -0.360 ----- -1.126 0.138 0.371 RESID 67 (G): -1.348 ----- ----- -0.044 ----- 0.476 RESID 68 (V): 1.560 -0.119 ----- -0.001 -1.094 0.890 RESID 69 (K): -0.495 0.007 ----- 0.362 2.070 -0.002 RESID 70 (G): -3.915 ----- ----- -0.959 ----- 0.801 RESID 71 (E): 3.411 0.405 ----- -0.209 4.382 1.240 RESID 72 (R): 0.107 0.108 ----- -0.683 1.402 1.120 RESID 73 (T): -2.054 -0.007 ----- -3.617 -1.161 0.529 RESID 74 (H): -0.659 0.204 ----- -0.555 1.137 -0.145 RESID 75 (Y): -1.117 -0.068 ----- 2.265 1.238 0.604 RESID 76 (I): 1.609 0.524 ----- -1.333 2.198 0.509 RESID 77 (S): 0.619 0.413 ----- -1.361 -0.492 0.963 RESID 78 (V): -1.195 0.716 ----- -2.228 1.638 1.171 RESID 79 (L): -2.003 0.123 ----- 0.518 3.650 0.115 RESID 80 (T): 0.162 0.450 ----- -3.262 -1.119 0.743 RESID 81 (E): -2.627 0.024 ----- -0.290 1.114 0.518 RESID 82 (N): 2.757 -0.105 ----- 0.517 -0.130 0.422 RESID 83 (G): -1.679 ----- ----- 0.414 ----- 0.359 RESID 84 (K): 3.874 0.119 ----- 0.043 0.239 0.067 RESID 85 (T): 4.850 0.647 ----- -0.064 -0.044 0.237 RESID 86 (T): 4.695 0.197 ----- -1.037 0.709 0.565 RESID 87 (E): -0.652 0.724 ----- -1.625 2.077 0.380 RESID 88 (T): -1.454 -0.094 ----- -0.752 -0.338 0.956 RESID 89 (V): 1.304 0.073 ----- -1.561 -1.206 0.216 RESID 90 (L): 1.455 -0.466 ----- 1.074 -0.323 0.973 RESID 91 (D): -3.584 0.093 ----- 0.577 0.155 -0.017 RESID 92 (S): 1.555 2.506 ----- 0.365 -1.774 0.392 RESID 93 (Q): 3.883 0.173 ----- 1.282 0.799 0.978 RESID 94 (V): 3.111 0.045 ----- 0.903 -0.069 0.547 RESID 95 (T): 0.991 -0.169 ----- -0.132 0.218 0.204 RESID 96 (K): 0.988 0.199 ----- -0.618 2.435 -0.468 RESID 97 (E): 6.420 0.023 ----- -0.190 0.485 0.469 RESID 98 (V): -0.214 -0.201 ----- -2.342 1.528 -0.036 RESID 99 (I): -0.522 0.185 ----- -0.030 1.712 0.743 RESID 100 (N): -2.243 0.110 ----- 1.737 -2.276 0.104 RESID 101 (Q): -2.297 -0.026 ----- -0.679 3.458 -0.434 RESID 102 (V): -2.309 0.804 ----- -1.581 2.043 -0.239 RESID 103 (V): 0.099 -0.413 ----- 0.117 0.010 1.092 RESID 104 (E): -1.046 0.896 ----- -1.376 -0.362 0.997 RESID 105 (V): -4.428 0.164 ----- -2.543 0.987 -0.427 RESID 106 (G): -2.428 ----- ----- 1.294 ----- 0.376 RESID 107 (A): -0.760 0.408 ----- -1.498 2.286 -0.085 RESID 108 (P): ----- -0.062 ----- -0.931 -0.371 ----- RESID 109 (V): 3.322 -0.159 ----- -3.047 0.740 0.145 RESID 110 (T): 6.083 0.019 ----- -4.125 -1.333 0.027 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 90 Average Difference: -0.726 +/- 2.925 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 101 Average Difference: -0.102 +/- 0.422 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: 1.421 ppm Count: 95 Average Difference: 0.652 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.468 ppm Count: 89 Average Difference: -0.560 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 90 Average Difference: -0.262 +/- 0.490 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 109.673 0.730 RESID 2 (G): H 8.459 8.459 8.529 -0.070 RESID 10 (S): HA 4.435 4.435 4.727 -0.292 RESID 11 (S): CA 57.649 57.649 58.106 -0.458 RESID 11 (S): CB 62.672 62.672 64.877 -2.205 RESID 12 (G): N 110.471 110.471 108.770 1.701 RESID 12 (G): CA 45.312 45.312 45.675 -0.363 RESID 12 (G): H 8.365 8.365 8.358 0.007 RESID 13 (L): N 121.432 121.432 118.990 2.442 RESID 13 (L): HA 4.327 4.327 4.765 -0.438 RESID 13 (L): CA 55.573 55.573 55.453 0.120 RESID 13 (L): CB 42.428 42.428 43.912 -1.484 RESID 13 (L): H 8.024 8.024 8.266 -0.242 RESID 14 (V): N 122.309 122.309 118.500 3.809 RESID 14 (V): H 8.062 8.062 8.042 0.020 RESID 16 (R): N 121.951 121.951 120.119 1.832 RESID 16 (R): HA 4.312 4.312 4.026 0.286 RESID 16 (R): CA 56.102 56.102 57.246 -1.144 RESID 16 (R): CB 30.891 30.891 30.548 0.343 RESID 16 (R): H 8.465 8.465 8.311 0.154 RESID 20 (M): HA 4.435 4.435 4.670 -0.235 RESID 20 (M): CA 55.500 55.500 55.652 -0.152 RESID 20 (M): CB 32.070 32.070 33.773 -1.703 RESID 21 (S): N 117.005 117.005 122.050 -5.045 RESID 21 (S): HA 4.435 4.435 4.421 0.014 RESID 21 (S): CA 57.066 57.066 59.702 -2.636 RESID 21 (S): CB 62.566 62.566 63.073 -0.507 RESID 21 (S): H 8.332 8.332 8.616 -0.284 RESID 22 (L): N 124.083 124.083 124.730 -0.647 RESID 22 (L): HA 4.348 4.348 4.422 -0.074 RESID 22 (L): CA 55.471 55.471 55.233 0.238 RESID 22 (L): CB 42.322 42.322 41.600 0.722 RESID 22 (L): H 8.340 8.340 7.741 0.599 RESID 23 (D): N 120.867 120.867 124.158 -3.291 RESID 23 (D): HA 4.566 4.566 4.812 -0.246 RESID 23 (D): CA 54.687 54.687 53.850 0.837 RESID 23 (D): CB 41.553 41.553 42.402 -0.849 RESID 23 (D): H 8.312 8.312 8.243 0.069 RESID 24 (E): N 121.470 121.470 123.250 -1.780 RESID 24 (E): HA 4.566 4.566 4.521 0.045 RESID 24 (E): CA 56.921 56.921 55.477 1.444 RESID 24 (E): CB 30.015 30.015 29.718 0.297 RESID 24 (E): H 8.411 8.411 8.523 -0.112 RESID 25 (N): N 118.582 118.582 123.027 -4.445 RESID 25 (N): HA 4.707 4.707 4.710 -0.003 RESID 25 (N): CA 53.593 53.593 53.009 0.584 RESID 25 (N): CB 39.188 39.188 39.042 0.146 RESID 25 (N): H 8.436 8.436 8.488 -0.052 RESID 26 (E): N 121.262 121.262 124.175 -2.913 RESID 26 (E): HA 4.247 4.247 4.304 -0.057 RESID 26 (E): CA 56.310 56.310 56.478 -0.168 RESID 26 (E): CB 30.342 30.342 30.180 0.162 RESID 26 (E): H 8.196 8.196 8.634 -0.438 RESID 27 (V): N 121.381 121.381 124.266 -2.885 RESID 27 (V): HA 4.036 4.036 4.222 -0.186 RESID 27 (V): CA 62.396 62.396 61.835 0.561 RESID 27 (V): CB 32.770 32.770 31.939 0.831 RESID 27 (V): H 8.092 8.092 8.529 -0.437 RESID 28 (A): N 127.549 127.549 126.953 0.596 RESID 28 (A): HA 4.300 4.300 3.973 0.327 RESID 28 (A): CA 52.388 52.388 53.017 -0.629 RESID 28 (A): CB 20.383 20.383 18.520 1.863 RESID 28 (A): H 8.280 8.280 8.212 0.068 RESID 29 (A): N 122.963 122.963 122.197 0.766 RESID 29 (A): HA 4.257 4.257 4.199 0.058 RESID 29 (A): CA 52.737 52.737 52.771 -0.034 RESID 29 (A): CB 20.585 20.585 19.710 0.875 RESID 29 (A): H 8.182 8.182 8.489 -0.307 RESID 30 (N): N 117.863 117.863 115.159 2.704 RESID 30 (N): HA 4.697 4.697 4.592 0.105 RESID 30 (N): CA 53.107 53.107 53.657 -0.550 RESID 30 (N): CB 38.876 38.876 38.487 0.389 RESID 30 (N): H 8.323 8.323 8.136 0.186 RESID 31 (V): N 120.074 120.074 117.141 2.933 RESID 31 (V): HA 4.131 4.131 4.185 -0.054 RESID 31 (V): CA 60.983 60.983 63.536 -2.553 RESID 31 (V): CB 32.827 32.827 30.006 2.821 RESID 31 (V): H 8.041 8.041 8.266 -0.225 RESID 32 (E): N 124.378 124.378 129.069 -4.691 RESID 32 (E): HA 4.339 4.339 4.700 -0.361 RESID 32 (E): CA 56.728 56.728 55.747 0.981 RESID 32 (E): CB 30.439 30.439 31.068 -0.629 RESID 32 (E): H 8.487 8.487 8.496 -0.009 RESID 33 (T): N 116.772 116.772 113.167 3.605 RESID 33 (T): HA 4.312 4.312 4.594 -0.282 RESID 33 (T): CA 60.472 60.472 62.129 -1.657 RESID 33 (T): CB 68.412 68.412 69.384 -0.972 RESID 33 (T): H 8.224 8.224 8.268 -0.044 RESID 34 (R): N 124.955 124.955 124.868 0.087 RESID 34 (R): HA 4.732 4.732 4.691 0.041 RESID 34 (R): CA 53.635 53.635 54.669 -1.034 RESID 34 (R): CB 30.581 30.581 30.705 -0.124 RESID 34 (R): H 8.438 8.438 8.189 0.249 RESID 35 (P): HA 4.667 4.667 4.413 0.254 RESID 35 (P): CA 61.995 61.995 62.816 -0.821 RESID 35 (P): CB 32.459 32.459 32.503 -0.044 RESID 36 (E): N 121.398 121.398 119.897 1.501 RESID 36 (E): HA 4.509 4.509 4.420 0.089 RESID 36 (E): CA 55.563 55.563 56.110 -0.547 RESID 36 (E): CB 31.628 31.628 30.564 1.064 RESID 36 (E): H 8.663 8.663 8.586 0.077 RESID 37 (L): N 125.233 125.233 122.327 2.906 RESID 37 (L): HA 5.240 5.240 4.338 0.902 RESID 37 (L): CA 54.120 54.120 54.609 -0.489 RESID 37 (L): CB 42.407 42.407 41.441 0.966 RESID 37 (L): H 8.352 8.352 8.390 -0.038 RESID 38 (I): N 121.904 121.904 123.457 -1.553 RESID 38 (I): HA 4.775 4.775 4.839 -0.064 RESID 38 (I): CA 58.065 58.065 59.684 -1.619 RESID 38 (I): CB 41.790 41.790 40.446 1.344 RESID 38 (I): H 9.224 9.224 8.371 0.853 RESID 39 (T): N 111.692 111.692 111.010 0.682 RESID 39 (T): HA 5.443 5.443 4.945 0.498 RESID 39 (T): CA 57.825 57.825 61.004 -3.179 RESID 39 (T): CB 70.337 70.337 71.178 -0.841 RESID 39 (T): H 8.077 8.077 8.267 -0.190 RESID 40 (R): N 121.666 121.666 123.123 -1.457 RESID 40 (R): HA 4.707 4.707 4.552 0.155 RESID 40 (R): CA 55.674 55.674 55.846 -0.172 RESID 40 (R): CB 34.932 34.932 32.843 2.089 RESID 40 (R): H 8.558 8.558 8.887 -0.329 RESID 41 (T): N 115.335 115.335 121.437 -6.102 RESID 41 (T): HA 5.345 5.345 4.803 0.542 RESID 41 (T): CA 59.028 59.028 61.769 -2.741 RESID 41 (T): CB 70.332 70.332 69.595 0.737 RESID 41 (T): H 8.532 8.532 8.526 0.006 RESID 42 (E): N 122.278 122.278 128.410 -6.132 RESID 42 (E): HA 4.705 4.705 4.545 0.160 RESID 42 (E): CA 54.318 54.318 53.822 0.496 RESID 42 (E): CB 33.984 33.984 30.965 3.019 RESID 42 (E): H 9.049 9.049 8.215 0.834 RESID 43 (E): N 122.782 122.782 120.245 2.537 RESID 43 (E): HA 4.659 4.659 4.229 0.430 RESID 43 (E): CA 56.074 56.074 56.526 -0.452 RESID 43 (E): CB 31.559 31.559 28.158 3.401 RESID 43 (E): H 8.722 8.722 8.615 0.107 RESID 44 (I): N 123.255 123.255 125.809 -2.554 RESID 44 (I): HA 4.557 4.557 4.485 0.072 RESID 44 (I): CA 55.622 55.622 58.020 -2.398 RESID 44 (I): CB 40.902 40.902 38.499 2.403 RESID 44 (I): H 7.740 7.740 7.863 -0.123 RESID 45 (P): HA 4.177 4.177 4.492 -0.315 RESID 45 (P): CA 61.978 61.978 62.299 -0.321 RESID 45 (P): CB 32.314 32.314 32.244 0.070 RESID 46 (F): N 114.670 114.670 117.136 -2.466 RESID 46 (F): HA 4.913 4.913 4.758 0.155 RESID 46 (F): CA 54.749 54.749 56.207 -1.458 RESID 46 (F): CB 42.057 42.057 40.556 1.501 RESID 46 (F): H 6.912 6.912 7.724 -0.812 RESID 47 (E): N 120.217 120.217 120.793 -0.576 RESID 47 (E): HA 4.600 4.600 4.470 0.130 RESID 47 (E): CA 54.771 54.771 55.603 -0.833 RESID 47 (E): CB 32.338 32.338 32.251 0.087 RESID 47 (E): H 8.271 8.271 8.622 -0.351 RESID 48 (V): N 121.331 121.331 122.968 -1.637 RESID 48 (V): HA 4.734 4.734 4.282 0.452 RESID 48 (V): CA 61.472 61.472 63.279 -1.807 RESID 48 (V): CB 32.699 32.699 32.538 0.161 RESID 48 (V): H 8.625 8.625 8.553 0.072 RESID 49 (I): N 132.310 132.310 123.193 9.117 RESID 49 (I): HA 4.205 4.205 4.479 -0.274 RESID 49 (I): CA 58.886 58.886 59.961 -1.075 RESID 49 (I): CB 39.037 39.037 42.054 -3.017 RESID 49 (I): H 9.505 9.505 7.913 1.592 RESID 50 (K): N 125.764 125.764 123.981 1.783 RESID 50 (K): HA 5.284 5.284 4.732 0.552 RESID 50 (K): CA 54.802 54.802 55.659 -0.857 RESID 50 (K): CB 34.186 34.186 33.355 0.831 RESID 50 (K): H 8.507 8.507 8.497 0.010 RESID 51 (K): N 124.935 124.935 125.955 -1.020 RESID 51 (K): HA 4.608 4.608 4.488 0.120 RESID 51 (K): CA 54.006 54.006 54.828 -0.822 RESID 51 (K): CB 34.756 34.756 33.999 0.757 RESID 51 (K): H 9.066 9.066 8.101 0.965 RESID 52 (E): N 124.186 124.186 125.287 -1.101 RESID 52 (E): HA 4.621 4.621 4.582 0.039 RESID 52 (E): CA 55.931 55.931 55.981 -0.050 RESID 52 (E): CB 31.036 31.036 29.253 1.783 RESID 52 (E): H 8.777 8.777 8.749 0.028 RESID 53 (N): N 121.687 121.687 125.025 -3.338 RESID 53 (N): HA 5.240 5.240 5.123 0.117 RESID 53 (N): CA 49.409 49.409 49.909 -0.500 RESID 53 (N): CB 40.473 40.473 39.138 1.335 RESID 53 (N): H 8.890 8.890 8.964 -0.074 RESID 54 (P): HA 4.587 4.587 4.484 0.103 RESID 54 (P): CA 62.650 62.650 64.849 -2.199 RESID 54 (P): CB 32.219 32.219 32.417 -0.198 RESID 55 (N): N 115.629 115.629 117.123 -1.494 RESID 55 (N): HA 4.695 4.695 4.491 0.204 RESID 55 (N): CA 53.685 53.685 53.882 -0.197 RESID 55 (N): CB 39.137 39.137 37.451 1.686 RESID 55 (N): H 8.422 8.422 8.260 0.162 RESID 56 (L): N 121.277 121.277 120.010 1.267 RESID 56 (L): HA 4.686 4.686 4.237 0.449 RESID 56 (L): CA 52.145 52.145 54.036 -1.891 RESID 56 (L): CB 42.456 42.456 42.187 0.270 RESID 56 (L): H 7.278 7.278 7.799 -0.521 RESID 57 (P): HA 4.298 4.298 4.462 -0.164 RESID 57 (P): CA 61.332 61.332 62.344 -1.012 RESID 57 (P): CB 32.232 32.232 31.070 1.162 RESID 58 (A): N 123.896 123.896 120.629 3.267 RESID 58 (A): HA 3.892 3.892 4.098 -0.206 RESID 58 (A): CA 53.559 53.559 52.724 0.835 RESID 58 (A): CB 19.480 19.480 17.911 1.569 RESID 58 (A): H 8.263 8.263 7.895 0.368 RESID 59 (G): N 110.843 110.843 108.851 1.992 RESID 59 (G): CA 45.339 45.339 45.221 0.118 RESID 59 (G): H 8.755 8.755 8.384 0.371 RESID 60 (Q): N 121.444 121.444 121.107 0.337 RESID 60 (Q): HA 4.251 4.251 4.451 -0.200 RESID 60 (Q): CA 56.080 56.080 55.626 0.454 RESID 60 (Q): CB 29.876 29.876 30.118 -0.242 RESID 60 (Q): H 7.877 7.877 8.177 -0.300 RESID 61 (E): N 123.364 123.364 123.552 -0.188 RESID 61 (E): HA 5.241 5.241 4.983 0.258 RESID 61 (E): CA 55.012 55.012 54.512 0.500 RESID 61 (E): CB 32.368 32.368 33.400 -1.032 RESID 61 (E): H 8.419 8.419 8.550 -0.131 RESID 62 (N): N 121.499 121.499 116.892 4.607 RESID 62 (N): HA 5.078 5.078 4.799 0.279 RESID 62 (N): CA 51.617 51.617 52.221 -0.604 RESID 62 (N): CB 40.999 40.999 40.084 0.915 RESID 62 (N): H 9.164 9.164 8.301 0.863 RESID 63 (I): N 125.976 125.976 121.543 4.433 RESID 63 (I): HA 3.979 3.979 4.348 -0.369 RESID 63 (I): CA 61.650 61.650 59.761 1.889 RESID 63 (I): CB 37.404 37.404 35.894 1.510 RESID 63 (I): H 9.032 9.032 8.625 0.407 RESID 64 (I): N 130.073 130.073 128.107 1.966 RESID 64 (I): HA 4.139 4.139 4.020 0.119 RESID 64 (I): CA 60.699 60.699 62.498 -1.799 RESID 64 (I): CB 38.029 38.029 37.921 0.108 RESID 64 (I): H 8.876 8.876 8.464 0.412 RESID 65 (T): N 116.771 116.771 113.678 3.093 RESID 65 (T): HA 4.349 4.349 4.425 -0.076 RESID 65 (T): CA 60.066 60.066 61.307 -1.241 RESID 65 (T): CB 71.059 71.059 69.710 1.349 RESID 65 (T): H 7.699 7.699 7.491 0.208 RESID 66 (A): N 130.117 130.117 127.789 2.328 RESID 66 (A): HA 3.928 3.928 4.015 -0.087 RESID 66 (A): CA 51.617 51.617 53.065 -1.448 RESID 66 (A): CB 19.653 19.653 19.337 0.316 RESID 66 (A): H 8.579 8.579 8.212 0.367 RESID 67 (G): N 107.619 107.619 107.591 0.028 RESID 67 (G): CA 43.606 43.606 43.798 -0.192 RESID 67 (G): H 8.387 8.387 7.458 0.929 RESID 68 (V): N 123.776 123.776 123.626 0.150 RESID 68 (V): HA 4.124 4.124 4.222 -0.098 RESID 68 (V): CA 60.443 60.443 60.054 0.389 RESID 68 (V): CB 34.972 34.972 35.395 -0.423 RESID 68 (V): H 8.966 8.966 8.352 0.614 RESID 69 (K): N 125.803 125.803 126.797 -0.994 RESID 69 (K): HA 4.448 4.448 4.332 0.116 RESID 69 (K): CA 57.012 57.012 57.387 -0.375 RESID 69 (K): CB 33.410 33.410 32.436 0.974 RESID 69 (K): H 8.799 8.799 8.978 -0.179 RESID 70 (G): N 108.188 108.188 111.908 -3.720 RESID 70 (G): CA 43.549 43.549 43.473 0.076 RESID 70 (G): H 8.858 8.858 8.118 0.740 RESID 71 (E): N 123.030 123.030 117.288 5.742 RESID 71 (E): HA 5.059 5.059 4.528 0.531 RESID 71 (E): CA 56.146 56.146 56.249 -0.103 RESID 71 (E): CB 36.142 36.142 33.671 2.471 RESID 71 (E): H 9.538 9.538 8.299 1.239 RESID 72 (R): N 126.426 126.426 122.511 3.915 RESID 72 (R): HA 5.059 5.059 4.935 0.124 RESID 72 (R): CA 54.001 54.001 55.212 -1.212 RESID 72 (R): CB 33.500 33.500 33.311 0.189 RESID 72 (R): H 9.191 9.191 8.293 0.898 RESID 73 (T): N 120.983 120.983 125.441 -4.458 RESID 73 (T): HA 4.522 4.522 4.471 0.051 RESID 73 (T): CA 60.953 60.953 64.138 -3.185 RESID 73 (T): CB 68.412 68.412 69.435 -1.023 RESID 73 (T): H 9.249 9.249 8.399 0.850 RESID 74 (H): N 125.685 125.685 127.082 -1.397 RESID 74 (H): HA 5.153 5.153 4.563 0.590 RESID 74 (H): CA 54.487 54.487 55.595 -1.108 RESID 74 (H): CB 32.997 32.997 31.187 1.810 RESID 74 (H): H 9.056 9.056 8.537 0.519 RESID 75 (Y): N 123.688 123.688 125.236 -1.548 RESID 75 (Y): HA 4.868 4.868 4.811 0.057 RESID 75 (Y): CA 56.499 56.499 54.682 1.817 RESID 75 (Y): CB 38.425 38.425 36.298 2.127 RESID 75 (Y): H 8.945 8.945 7.653 1.292 RESID 76 (I): N 125.717 125.717 123.553 2.164 RESID 76 (I): HA 4.800 4.800 4.319 0.481 RESID 76 (I): CA 58.787 58.787 60.166 -1.379 RESID 76 (I): CB 42.034 42.034 39.520 2.514 RESID 76 (I): H 9.079 9.079 8.019 1.060 RESID 77 (S): N 120.473 120.473 118.738 1.735 RESID 77 (S): HA 5.183 5.183 4.841 0.342 RESID 77 (S): CA 55.930 55.930 57.392 -1.462 RESID 77 (S): CB 63.118 63.118 63.825 -0.707 RESID 77 (S): H 9.047 9.047 8.025 1.022 RESID 78 (V): N 128.488 128.488 124.262 4.226 RESID 78 (V): HA 4.729 4.729 4.388 0.341 RESID 78 (V): CA 60.517 60.517 61.379 -0.862 RESID 78 (V): CB 33.685 33.685 31.019 2.666 RESID 78 (V): H 9.301 9.301 8.113 1.188 RESID 79 (L): N 129.698 129.698 128.680 1.018 RESID 79 (L): HA 4.783 4.783 4.787 -0.004 RESID 79 (L): CA 53.873 53.873 53.158 0.715 RESID 79 (L): CB 45.605 45.605 44.029 1.576 RESID 79 (L): H 8.553 8.553 7.863 0.690 RESID 80 (T): N 123.276 123.276 123.515 -0.239 RESID 80 (T): HA 5.096 5.096 4.511 0.585 RESID 80 (T): CA 60.231 60.231 63.033 -2.802 RESID 80 (T): CB 68.171 68.171 69.262 -1.091 RESID 80 (T): H 8.754 8.754 8.711 0.043 RESID 81 (E): N 125.405 125.405 126.899 -1.494 RESID 81 (E): HA 4.530 4.530 4.439 0.091 RESID 81 (E): CA 55.372 55.372 55.215 0.157 RESID 81 (E): CB 32.374 32.374 30.931 1.443 RESID 81 (E): H 8.615 8.615 8.847 -0.232 RESID 82 (N): N 124.375 124.375 120.404 3.971 RESID 82 (N): HA 4.360 4.360 4.453 -0.093 RESID 82 (N): CA 54.328 54.328 53.697 0.631 RESID 82 (N): CB 37.432 37.432 38.091 -0.659 RESID 82 (N): H 9.559 9.559 8.834 0.725 RESID 83 (G): N 103.733 103.733 104.997 -1.264 RESID 83 (G): CA 45.359 45.359 45.088 0.271 RESID 83 (G): H 8.626 8.626 8.139 0.487 RESID 84 (K): N 121.407 121.407 119.243 2.164 RESID 84 (K): HA 4.698 4.698 4.524 0.174 RESID 84 (K): CA 55.182 55.182 55.659 -0.477 RESID 84 (K): CB 34.807 34.807 35.477 -0.670 RESID 84 (K): H 7.813 7.813 7.779 0.034 RESID 85 (T): N 121.799 121.799 122.481 -0.682 RESID 85 (T): HA 5.194 5.194 4.721 0.473 RESID 85 (T): CA 60.472 60.472 61.602 -1.130 RESID 85 (T): CB 69.134 69.134 68.931 0.203 RESID 85 (T): H 8.796 8.796 8.465 0.331 RESID 86 (T): N 122.071 122.071 121.959 0.112 RESID 86 (T): HA 4.535 4.535 4.609 -0.074 RESID 86 (T): CA 59.990 59.990 61.008 -1.018 RESID 86 (T): CB 69.856 69.856 70.417 -0.561 RESID 86 (T): H 9.134 9.134 8.244 0.890 RESID 87 (E): N 126.429 126.429 122.942 3.487 RESID 87 (E): HA 5.030 5.030 4.608 0.422 RESID 87 (E): CA 55.029 55.029 54.948 0.081 RESID 87 (E): CB 31.746 31.746 29.908 1.838 RESID 87 (E): H 8.905 8.905 8.578 0.327 RESID 88 (T): N 120.353 120.353 119.080 1.273 RESID 88 (T): HA 4.450 4.450 4.471 -0.021 RESID 88 (T): CA 60.472 60.472 60.421 0.051 RESID 88 (T): CB 70.646 70.646 70.183 0.463 RESID 88 (T): H 9.016 9.016 8.461 0.555 RESID 89 (V): N 128.484 128.484 128.283 0.201 RESID 89 (V): HA 3.978 3.978 3.989 -0.011 RESID 89 (V): CA 62.471 62.471 63.731 -1.260 RESID 89 (V): CB 31.216 31.216 32.439 -1.223 RESID 89 (V): H 9.054 9.054 8.959 0.095 RESID 90 (L): N 130.587 130.587 128.291 2.296 RESID 90 (L): HA 4.325 4.325 4.554 -0.229 RESID 90 (L): CA 56.129 56.129 55.041 1.087 RESID 90 (L): CB 42.958 42.958 42.997 -0.039 RESID 90 (L): H 9.426 9.426 8.462 0.964 RESID 91 (D): N 114.928 114.928 119.046 -4.118 RESID 91 (D): HA 4.846 4.846 4.789 0.057 RESID 91 (D): CA 53.688 53.688 53.416 0.272 RESID 91 (D): CB 43.521 43.521 43.548 -0.027 RESID 91 (D): H 7.924 7.924 7.776 0.148 RESID 92 (S): N 117.203 117.203 116.919 0.284 RESID 92 (S): HA 5.519 5.519 2.544 2.975 RESID 92 (S): CA 56.622 56.622 56.200 0.422 RESID 92 (S): CB 63.359 63.359 65.226 -1.867 RESID 92 (S): H 8.376 8.376 8.082 0.294 RESID 93 (Q): N 122.058 122.058 117.814 4.244 RESID 93 (Q): HA 4.731 4.731 4.660 0.071 RESID 93 (Q): CA 54.781 54.781 54.289 0.492 RESID 93 (Q): CB 33.312 33.312 32.425 0.887 RESID 93 (Q): H 9.005 9.005 7.734 1.271 RESID 94 (V): N 125.231 125.231 117.148 8.083 RESID 94 (V): HA 4.233 4.233 4.334 -0.101 RESID 94 (V): CA 63.282 63.282 61.548 1.734 RESID 94 (V): CB 30.906 30.906 31.064 -0.158 RESID 94 (V): H 9.085 9.085 8.408 0.677 RESID 95 (T): N 121.170 121.170 120.290 0.880 RESID 95 (T): HA 4.384 4.384 4.579 -0.195 RESID 95 (T): CA 60.953 60.953 61.012 -0.059 RESID 95 (T): CB 68.653 68.653 68.388 0.265 RESID 95 (T): H 8.521 8.521 8.228 0.293 RESID 96 (K): N 123.236 123.236 121.852 1.384 RESID 96 (K): HA 4.418 4.418 4.163 0.255 RESID 96 (K): CA 56.418 56.418 57.368 -0.950 RESID 96 (K): CB 35.690 35.690 32.798 2.892 RESID 96 (K): H 7.912 7.912 8.303 -0.391 RESID 97 (E): N 125.835 125.835 121.401 4.434 RESID 97 (E): HA 4.151 4.151 4.000 0.151 RESID 97 (E): CA 56.412 56.412 56.983 -0.571 RESID 97 (E): CB 29.948 29.948 29.810 0.138 RESID 97 (E): H 8.665 8.665 7.927 0.738 RESID 98 (V): N 122.204 122.204 124.332 -2.128 RESID 98 (V): HA 3.915 3.915 4.327 -0.412 RESID 98 (V): CA 60.208 60.208 62.085 -1.877 RESID 98 (V): CB 33.692 33.692 32.409 1.283 RESID 98 (V): H 8.339 8.339 8.237 0.102 RESID 99 (I): N 127.874 127.874 129.251 -1.377 RESID 99 (I): HA 4.197 4.197 3.994 0.203 RESID 99 (I): CA 60.606 60.606 62.032 -1.426 RESID 99 (I): CB 39.186 39.186 38.470 0.716 RESID 99 (I): H 8.608 8.608 7.841 0.767 RESID 100 (N): N 123.343 123.343 125.037 -1.694 RESID 100 (N): HA 4.914 4.914 4.796 0.118 RESID 100 (N): CA 53.704 53.704 52.532 1.172 RESID 100 (N): CB 37.731 37.731 39.495 -1.764 RESID 100 (N): H 8.446 8.446 8.437 0.009 RESID 101 (Q): N 120.980 120.980 123.087 -2.107 RESID 101 (Q): HA 4.325 4.325 4.266 0.059 RESID 101 (Q): CA 54.659 54.659 55.999 -1.340 RESID 101 (Q): CB 31.616 31.616 28.514 3.102 RESID 101 (Q): H 8.254 8.254 8.603 -0.349 RESID 102 (V): N 127.057 127.057 127.690 -0.633 RESID 102 (V): HA 4.965 4.965 4.100 0.865 RESID 102 (V): CA 60.264 60.264 61.976 -1.712 RESID 102 (V): CB 33.626 33.626 30.782 2.844 RESID 102 (V): H 8.742 8.742 9.012 -0.270 RESID 103 (V): N 127.794 127.794 127.948 -0.154 RESID 103 (V): HA 4.812 4.812 4.981 -0.169 RESID 103 (V): CA 58.547 58.547 60.692 -2.145 RESID 103 (V): CB 35.718 35.718 33.092 2.626 RESID 103 (V): H 9.160 9.160 7.901 1.259 RESID 104 (E): N 125.160 125.160 128.317 -3.157 RESID 104 (E): HA 5.513 5.513 4.716 0.797 RESID 104 (E): CA 53.721 53.721 55.272 -1.551 RESID 104 (E): CB 32.383 32.383 30.570 1.813 RESID 104 (E): H 9.085 9.085 8.700 0.385 RESID 105 (V): N 117.602 117.602 125.735 -8.133 RESID 105 (V): HA 5.241 5.241 4.860 0.381 RESID 105 (V): CA 57.055 57.055 59.756 -2.701 RESID 105 (V): CB 35.204 35.204 35.478 -0.274 RESID 105 (V): H 8.536 8.536 8.497 0.039 RESID 106 (G): N 111.023 111.023 113.544 -2.521 RESID 106 (G): CA 46.117 46.117 43.773 2.344 RESID 106 (G): H 8.635 8.635 8.695 -0.060 RESID 107 (A): N 127.369 127.369 127.148 0.221 RESID 107 (A): HA 4.515 4.515 4.315 0.200 RESID 107 (A): CA 50.477 50.477 50.686 -0.209 RESID 107 (A): CB 19.924 19.924 17.981 1.943 RESID 107 (A): H 7.929 7.929 7.909 0.020 RESID 108 (P): HA 4.494 4.494 4.398 0.096 RESID 108 (P): CA 61.698 61.698 65.108 -3.409 RESID 108 (P): CB 31.900 31.900 31.965 -0.065 RESID 109 (V): N 119.821 119.821 112.956 6.865 RESID 109 (V): HA 4.092 4.092 4.423 -0.331 RESID 109 (V): CA 60.949 60.949 60.666 0.283 RESID 109 (V): CB 32.389 32.389 33.152 -0.763 RESID 109 (V): H 8.303 8.303 7.466 0.837 RESID 110 (T): N 118.171 118.171 113.078 5.093 RESID 110 (T): HA 4.338 4.338 4.632 -0.294 RESID 110 (T): CA 59.028 59.028 62.074 -3.046 RESID 110 (T): CB 67.676 67.676 69.419 -1.744 RESID 110 (T): H 8.209 8.209 8.133 0.076 N HA C CA CB H RESID 10 (S): ----- -0.292 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.458 -2.205 ----- RESID 12 (G): 1.701 ----- ----- -0.363 ----- 0.007 RESID 13 (L): 2.442 -0.438 ----- 0.120 -1.484 -0.242 RESID 14 (V): 3.809 ----- ----- ----- ----- 0.020 RESID 16 (R): 1.832 0.286 ----- -1.144 0.343 0.154 RESID 20 (M): ----- -0.235 ----- -0.152 -1.703 ----- RESID 21 (S): -5.045 0.014 ----- -2.636 -0.507 -0.284 RESID 22 (L): -0.647 -0.074 ----- 0.238 0.722 0.599 RESID 23 (D): -3.291 -0.246 ----- 0.837 -0.849 0.069 RESID 24 (E): -1.780 0.045 ----- 1.444 0.297 -0.112 RESID 25 (N): -4.445 -0.003 ----- 0.584 0.146 -0.052 RESID 26 (E): -2.913 -0.057 ----- -0.168 0.162 -0.438 RESID 27 (V): -2.885 -0.186 ----- 0.561 0.831 -0.437 RESID 28 (A): 0.596 0.327 ----- -0.629 1.863 0.068 RESID 29 (A): 0.766 0.058 ----- -0.034 0.875 -0.307 RESID 30 (N): 2.704 0.105 ----- -0.550 0.389 0.186 RESID 31 (V): 2.933 -0.054 ----- -2.553 2.821 -0.225 RESID 32 (E): -4.691 -0.361 ----- 0.981 -0.629 -0.009 RESID 33 (T): 3.605 -0.282 ----- -1.657 -0.972 -0.044 RESID 34 (R): 0.087 0.041 ----- -1.034 -0.124 0.249 RESID 35 (P): ----- 0.254 ----- -0.821 -0.044 ----- RESID 36 (E): 1.501 0.089 ----- -0.547 1.064 0.077 RESID 37 (L): 2.906 0.902 ----- -0.489 0.966 -0.038 RESID 38 (I): -1.553 -0.064 ----- -1.619 1.344 0.853 RESID 39 (T): 0.682 0.498 ----- -3.179 -0.841 -0.190 RESID 40 (R): -1.457 0.155 ----- -0.172 2.089 -0.329 RESID 41 (T): -6.102 0.542 ----- -2.741 0.737 0.006 RESID 42 (E): -6.132 0.160 ----- 0.496 3.019 0.834 RESID 43 (E): 2.537 0.430 ----- -0.452 3.401 0.107 RESID 44 (I): -2.554 0.072 ----- -2.398 2.403 -0.123 RESID 45 (P): ----- -0.315 ----- -0.321 0.070 ----- RESID 46 (F): -2.466 0.155 ----- -1.458 1.501 -0.812 RESID 47 (E): -0.576 0.130 ----- -0.833 0.087 -0.351 RESID 48 (V): -1.637 0.452 ----- -1.807 0.161 0.072 RESID 49 (I): 9.117 -0.274 ----- -1.075 -3.017 1.592 RESID 50 (K): 1.783 0.552 ----- -0.857 0.831 0.010 RESID 51 (K): -1.020 0.120 ----- -0.822 0.757 0.965 RESID 52 (E): -1.101 0.039 ----- -0.050 1.783 0.028 RESID 53 (N): -3.338 0.117 ----- -0.500 1.335 -0.074 RESID 54 (P): ----- 0.103 ----- -2.199 -0.198 ----- RESID 55 (N): -1.494 0.204 ----- -0.197 1.686 0.162 RESID 56 (L): 1.267 0.449 ----- -1.891 0.270 -0.521 RESID 57 (P): ----- -0.164 ----- -1.012 1.162 ----- RESID 58 (A): 3.267 -0.206 ----- 0.835 1.569 0.368 RESID 59 (G): 1.992 ----- ----- 0.118 ----- 0.371 RESID 60 (Q): 0.337 -0.200 ----- 0.454 -0.242 -0.300 RESID 61 (E): -0.188 0.258 ----- 0.500 -1.032 -0.131 RESID 62 (N): 4.607 0.279 ----- -0.604 0.915 0.863 RESID 63 (I): 4.433 -0.369 ----- 1.889 1.510 0.407 RESID 64 (I): 1.966 0.119 ----- -1.799 0.108 0.412 RESID 65 (T): 3.093 -0.076 ----- -1.241 1.349 0.208 RESID 66 (A): 2.328 -0.087 ----- -1.448 0.316 0.367 RESID 67 (G): 0.028 ----- ----- -0.192 ----- 0.929 RESID 68 (V): 0.150 -0.098 ----- 0.389 -0.423 0.614 RESID 69 (K): -0.994 0.116 ----- -0.375 0.974 -0.179 RESID 70 (G): -3.720 ----- ----- 0.076 ----- 0.740 RESID 71 (E): 5.742 0.531 ----- -0.103 2.471 1.239 RESID 72 (R): 3.915 0.124 ----- -1.212 0.189 0.898 RESID 73 (T): -4.458 0.051 ----- -3.185 -1.023 0.850 RESID 74 (H): -1.397 0.590 ----- -1.108 1.810 0.519 RESID 75 (Y): -1.548 0.057 ----- 1.817 2.127 1.292 RESID 76 (I): 2.164 0.481 ----- -1.379 2.514 1.060 RESID 77 (S): 1.735 0.342 ----- -1.462 -0.707 1.022 RESID 78 (V): 4.226 0.341 ----- -0.862 2.666 1.188 RESID 79 (L): 1.018 -0.004 ----- 0.715 1.576 0.690 RESID 80 (T): -0.239 0.585 ----- -2.802 -1.091 0.043 RESID 81 (E): -1.494 0.091 ----- 0.157 1.443 -0.232 RESID 82 (N): 3.971 -0.093 ----- 0.631 -0.659 0.725 RESID 83 (G): -1.264 ----- ----- 0.271 ----- 0.487 RESID 84 (K): 2.164 0.174 ----- -0.477 -0.670 0.034 RESID 85 (T): -0.682 0.473 ----- -1.130 0.203 0.331 RESID 86 (T): 0.112 -0.074 ----- -1.018 -0.561 0.890 RESID 87 (E): 3.487 0.422 ----- 0.081 1.838 0.327 RESID 88 (T): 1.273 -0.021 ----- 0.051 0.463 0.555 RESID 89 (V): 0.201 -0.011 ----- -1.260 -1.223 0.095 RESID 90 (L): 2.296 -0.229 ----- 1.087 -0.039 0.964 RESID 91 (D): -4.118 0.057 ----- 0.272 -0.027 0.148 RESID 92 (S): 0.284 2.975 ----- 0.422 -1.867 0.294 RESID 93 (Q): 4.244 0.071 ----- 0.492 0.887 1.271 RESID 94 (V): 8.083 -0.101 ----- 1.734 -0.158 0.677 RESID 95 (T): 0.880 -0.195 ----- -0.059 0.265 0.293 RESID 96 (K): 1.384 0.255 ----- -0.950 2.892 -0.391 RESID 97 (E): 4.434 0.151 ----- -0.571 0.138 0.738 RESID 98 (V): -2.128 -0.412 ----- -1.877 1.283 0.102 RESID 99 (I): -1.377 0.203 ----- -1.426 0.716 0.767 RESID 100 (N): -1.694 0.118 ----- 1.172 -1.764 0.009 RESID 101 (Q): -2.107 0.059 ----- -1.340 3.102 -0.349 RESID 102 (V): -0.633 0.865 ----- -1.712 2.844 -0.270 RESID 103 (V): -0.154 -0.169 ----- -2.145 2.626 1.259 RESID 104 (E): -3.157 0.797 ----- -1.551 1.813 0.385 RESID 105 (V): -8.133 0.381 ----- -2.701 -0.274 0.039 RESID 106 (G): -2.521 ----- ----- 2.344 ----- -0.060 RESID 107 (A): 0.221 0.200 ----- -0.209 1.943 0.020 RESID 108 (P): ----- 0.096 ----- -3.409 -0.065 ----- RESID 109 (V): 6.865 -0.331 ----- 0.283 -0.763 0.837 RESID 110 (T): 5.093 -0.294 ----- -3.046 -1.744 0.076 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 90 Average Difference: -0.332 +/- 3.156 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 101 Average Difference: -0.091 +/- 0.442 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: 1.357 ppm Count: 95 Average Difference: 0.615 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 89 Average Difference: -0.548 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 90 Average Difference: -0.277 +/- 0.500 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 107.824 2.579 RESID 2 (G): H 8.459 8.459 8.338 0.121 RESID 10 (S): HA 4.435 4.435 4.232 0.203 RESID 11 (S): CA 57.649 57.649 58.909 -1.260 RESID 11 (S): CB 62.672 62.672 63.921 -1.249 RESID 12 (G): N 110.471 110.471 108.974 1.497 RESID 12 (G): CA 45.312 45.312 44.352 0.959 RESID 12 (G): H 8.365 8.365 8.490 -0.125 RESID 13 (L): N 121.432 121.432 120.304 1.128 RESID 13 (L): HA 4.327 4.327 4.018 0.309 RESID 13 (L): CA 55.573 55.573 54.689 0.884 RESID 13 (L): CB 42.428 42.428 42.588 -0.160 RESID 13 (L): H 8.024 8.024 7.539 0.485 RESID 14 (V): N 122.309 122.309 115.551 6.758 RESID 14 (V): H 8.062 8.062 8.406 -0.344 RESID 16 (R): N 121.951 121.951 121.991 -0.040 RESID 16 (R): HA 4.312 4.312 3.974 0.338 RESID 16 (R): CA 56.102 56.102 56.896 -0.794 RESID 16 (R): CB 30.891 30.891 30.138 0.753 RESID 16 (R): H 8.465 8.465 8.433 0.032 RESID 20 (M): HA 4.435 4.435 4.689 -0.254 RESID 20 (M): CA 55.500 55.500 54.881 0.619 RESID 20 (M): CB 32.070 32.070 33.528 -1.458 RESID 21 (S): N 117.005 117.005 116.709 0.296 RESID 21 (S): HA 4.435 4.435 4.356 0.079 RESID 21 (S): CA 57.066 57.066 58.895 -1.829 RESID 21 (S): CB 62.566 62.566 62.833 -0.267 RESID 21 (S): H 8.332 8.332 8.077 0.255 RESID 22 (L): N 124.083 124.083 118.607 5.476 RESID 22 (L): HA 4.348 4.348 4.781 -0.433 RESID 22 (L): CA 55.471 55.471 54.452 1.019 RESID 22 (L): CB 42.322 42.322 42.438 -0.116 RESID 22 (L): H 8.340 8.340 7.998 0.342 RESID 23 (D): N 120.867 120.867 120.602 0.265 RESID 23 (D): HA 4.566 4.566 5.159 -0.593 RESID 23 (D): CA 54.687 54.687 53.992 0.695 RESID 23 (D): CB 41.553 41.553 43.439 -1.886 RESID 23 (D): H 8.312 8.312 8.494 -0.182 RESID 24 (E): N 121.470 121.470 119.449 2.021 RESID 24 (E): HA 4.566 4.566 4.256 0.310 RESID 24 (E): CA 56.921 56.921 56.115 0.806 RESID 24 (E): CB 30.015 30.015 30.644 -0.629 RESID 24 (E): H 8.411 8.411 7.941 0.470 RESID 25 (N): N 118.582 118.582 118.723 -0.141 RESID 25 (N): HA 4.707 4.707 4.366 0.341 RESID 25 (N): CA 53.593 53.593 53.636 -0.043 RESID 25 (N): CB 39.188 39.188 38.245 0.943 RESID 25 (N): H 8.436 8.436 8.631 -0.195 RESID 26 (E): N 121.262 121.262 117.538 3.724 RESID 26 (E): HA 4.247 4.247 4.174 0.073 RESID 26 (E): CA 56.310 56.310 57.066 -0.756 RESID 26 (E): CB 30.342 30.342 29.627 0.715 RESID 26 (E): H 8.196 8.196 8.116 0.080 RESID 27 (V): N 121.381 121.381 119.573 1.808 RESID 27 (V): HA 4.036 4.036 4.282 -0.246 RESID 27 (V): CA 62.396 62.396 61.027 1.369 RESID 27 (V): CB 32.770 32.770 33.802 -1.032 RESID 27 (V): H 8.092 8.092 7.827 0.265 RESID 28 (A): N 127.549 127.549 123.947 3.602 RESID 28 (A): HA 4.300 4.300 4.615 -0.315 RESID 28 (A): CA 52.388 52.388 52.196 0.192 RESID 28 (A): CB 20.383 20.383 19.328 1.055 RESID 28 (A): H 8.280 8.280 8.419 -0.139 RESID 29 (A): N 122.963 122.963 124.607 -1.644 RESID 29 (A): HA 4.257 4.257 4.747 -0.490 RESID 29 (A): CA 52.737 52.737 51.706 1.031 RESID 29 (A): CB 20.585 20.585 20.699 -0.114 RESID 29 (A): H 8.182 8.182 8.525 -0.343 RESID 30 (N): N 117.863 117.863 117.502 0.361 RESID 30 (N): HA 4.697 4.697 4.860 -0.163 RESID 30 (N): CA 53.107 53.107 53.538 -0.430 RESID 30 (N): CB 38.876 38.876 39.350 -0.474 RESID 30 (N): H 8.323 8.323 8.633 -0.310 RESID 31 (V): N 120.074 120.074 117.992 2.082 RESID 31 (V): HA 4.131 4.131 4.411 -0.280 RESID 31 (V): CA 60.983 60.983 61.819 -0.836 RESID 31 (V): CB 32.827 32.827 33.786 -0.959 RESID 31 (V): H 8.041 8.041 7.799 0.242 RESID 32 (E): N 124.378 124.378 126.677 -2.299 RESID 32 (E): HA 4.339 4.339 4.079 0.260 RESID 32 (E): CA 56.728 56.728 57.324 -0.596 RESID 32 (E): CB 30.439 30.439 29.233 1.206 RESID 32 (E): H 8.487 8.487 8.787 -0.300 RESID 33 (T): N 116.772 116.772 114.229 2.543 RESID 33 (T): HA 4.312 4.312 3.942 0.370 RESID 33 (T): CA 60.472 60.472 62.406 -1.934 RESID 33 (T): CB 68.412 68.412 68.069 0.343 RESID 33 (T): H 8.224 8.224 8.043 0.181 RESID 34 (R): N 124.955 124.955 122.285 2.670 RESID 34 (R): HA 4.732 4.732 4.292 0.440 RESID 34 (R): CA 53.635 53.635 55.674 -2.039 RESID 34 (R): CB 30.581 30.581 30.245 0.336 RESID 34 (R): H 8.438 8.438 8.049 0.389 RESID 35 (P): HA 4.667 4.667 4.428 0.239 RESID 35 (P): CA 61.995 61.995 62.464 -0.469 RESID 35 (P): CB 32.459 32.459 32.646 -0.187 RESID 36 (E): N 121.398 121.398 119.736 1.662 RESID 36 (E): HA 4.509 4.509 4.386 0.123 RESID 36 (E): CA 55.563 55.563 55.696 -0.133 RESID 36 (E): CB 31.628 31.628 29.575 2.053 RESID 36 (E): H 8.663 8.663 8.533 0.130 RESID 37 (L): N 125.233 125.233 127.214 -1.981 RESID 37 (L): HA 5.240 5.240 4.343 0.897 RESID 37 (L): CA 54.120 54.120 55.113 -0.993 RESID 37 (L): CB 42.407 42.407 41.459 0.948 RESID 37 (L): H 8.352 8.352 8.577 -0.225 RESID 38 (I): N 121.904 121.904 123.226 -1.322 RESID 38 (I): HA 4.775 4.775 4.788 -0.013 RESID 38 (I): CA 58.065 58.065 59.619 -1.554 RESID 38 (I): CB 41.790 41.790 39.728 2.062 RESID 38 (I): H 9.224 9.224 8.629 0.595 RESID 39 (T): N 111.692 111.692 110.971 0.721 RESID 39 (T): HA 5.443 5.443 5.000 0.443 RESID 39 (T): CA 57.825 57.825 61.104 -3.279 RESID 39 (T): CB 70.337 70.337 70.906 -0.569 RESID 39 (T): H 8.077 8.077 8.234 -0.157 RESID 40 (R): N 121.666 121.666 123.968 -2.302 RESID 40 (R): HA 4.707 4.707 4.619 0.088 RESID 40 (R): CA 55.674 55.674 55.830 -0.156 RESID 40 (R): CB 34.932 34.932 32.946 1.986 RESID 40 (R): H 8.558 8.558 9.051 -0.493 RESID 41 (T): N 115.335 115.335 121.783 -6.448 RESID 41 (T): HA 5.345 5.345 5.017 0.328 RESID 41 (T): CA 59.028 59.028 61.648 -2.620 RESID 41 (T): CB 70.332 70.332 70.010 0.322 RESID 41 (T): H 8.532 8.532 8.606 -0.074 RESID 42 (E): N 122.278 122.278 128.241 -5.963 RESID 42 (E): HA 4.705 4.705 4.421 0.284 RESID 42 (E): CA 54.318 54.318 54.948 -0.630 RESID 42 (E): CB 33.984 33.984 31.194 2.790 RESID 42 (E): H 9.049 9.049 8.434 0.615 RESID 43 (E): N 122.782 122.782 122.826 -0.044 RESID 43 (E): HA 4.659 4.659 4.177 0.482 RESID 43 (E): CA 56.074 56.074 57.359 -1.285 RESID 43 (E): CB 31.559 31.559 29.113 2.446 RESID 43 (E): H 8.722 8.722 8.615 0.107 RESID 44 (I): N 123.255 123.255 126.764 -3.509 RESID 44 (I): HA 4.557 4.557 4.388 0.169 RESID 44 (I): CA 55.622 55.622 58.293 -2.671 RESID 44 (I): CB 40.902 40.902 38.724 2.178 RESID 44 (I): H 7.740 7.740 7.783 -0.043 RESID 45 (P): HA 4.177 4.177 4.663 -0.486 RESID 45 (P): CA 61.978 61.978 61.811 0.167 RESID 45 (P): CB 32.314 32.314 32.584 -0.270 RESID 46 (F): N 114.670 114.670 118.438 -3.768 RESID 46 (F): HA 4.913 4.913 4.708 0.204 RESID 46 (F): CA 54.749 54.749 56.074 -1.325 RESID 46 (F): CB 42.057 42.057 40.469 1.588 RESID 46 (F): H 6.912 6.912 8.166 -1.254 RESID 47 (E): N 120.217 120.217 118.653 1.564 RESID 47 (E): HA 4.600 4.600 4.361 0.239 RESID 47 (E): CA 54.771 54.771 55.762 -0.991 RESID 47 (E): CB 32.338 32.338 32.650 -0.312 RESID 47 (E): H 8.271 8.271 8.578 -0.307 RESID 48 (V): N 121.331 121.331 123.017 -1.686 RESID 48 (V): HA 4.734 4.734 4.277 0.458 RESID 48 (V): CA 61.472 61.472 63.000 -1.528 RESID 48 (V): CB 32.699 32.699 32.517 0.182 RESID 48 (V): H 8.625 8.625 8.454 0.171 RESID 49 (I): N 132.310 132.310 125.570 6.740 RESID 49 (I): HA 4.205 4.205 4.513 -0.308 RESID 49 (I): CA 58.886 58.886 60.227 -1.341 RESID 49 (I): CB 39.037 39.037 41.840 -2.803 RESID 49 (I): H 9.505 9.505 8.322 1.183 RESID 50 (K): N 125.764 125.764 124.391 1.373 RESID 50 (K): HA 5.284 5.284 4.489 0.795 RESID 50 (K): CA 54.802 54.802 55.384 -0.582 RESID 50 (K): CB 34.186 34.186 33.035 1.151 RESID 50 (K): H 8.507 8.507 8.406 0.101 RESID 51 (K): N 124.935 124.935 125.636 -0.701 RESID 51 (K): HA 4.608 4.608 4.587 0.021 RESID 51 (K): CA 54.006 54.006 54.681 -0.675 RESID 51 (K): CB 34.756 34.756 34.766 -0.010 RESID 51 (K): H 9.066 9.066 8.432 0.634 RESID 52 (E): N 124.186 124.186 121.135 3.051 RESID 52 (E): HA 4.621 4.621 5.144 -0.523 RESID 52 (E): CA 55.931 55.931 54.844 1.087 RESID 52 (E): CB 31.036 31.036 31.429 -0.393 RESID 52 (E): H 8.777 8.777 8.582 0.195 RESID 53 (N): N 121.687 121.687 122.946 -1.259 RESID 53 (N): HA 5.240 5.240 5.156 0.084 RESID 53 (N): CA 49.409 49.409 50.160 -0.751 RESID 53 (N): CB 40.473 40.473 39.818 0.655 RESID 53 (N): H 8.890 8.890 8.963 -0.073 RESID 54 (P): HA 4.587 4.587 4.484 0.103 RESID 54 (P): CA 62.650 62.650 64.874 -2.224 RESID 54 (P): CB 32.219 32.219 32.399 -0.180 RESID 55 (N): N 115.629 115.629 115.255 0.374 RESID 55 (N): HA 4.695 4.695 4.504 0.191 RESID 55 (N): CA 53.685 53.685 54.006 -0.321 RESID 55 (N): CB 39.137 39.137 37.610 1.527 RESID 55 (N): H 8.422 8.422 8.216 0.206 RESID 56 (L): N 121.277 121.277 121.027 0.250 RESID 56 (L): HA 4.686 4.686 4.249 0.437 RESID 56 (L): CA 52.145 52.145 53.714 -1.569 RESID 56 (L): CB 42.456 42.456 42.052 0.404 RESID 56 (L): H 7.278 7.278 7.475 -0.197 RESID 57 (P): HA 4.298 4.298 4.477 -0.179 RESID 57 (P): CA 61.332 61.332 62.401 -1.069 RESID 57 (P): CB 32.232 32.232 31.009 1.223 RESID 58 (A): N 123.896 123.896 121.677 2.219 RESID 58 (A): HA 3.892 3.892 4.076 -0.184 RESID 58 (A): CA 53.559 53.559 52.811 0.748 RESID 58 (A): CB 19.480 19.480 18.353 1.127 RESID 58 (A): H 8.263 8.263 7.757 0.506 RESID 59 (G): N 110.843 110.843 110.404 0.439 RESID 59 (G): CA 45.339 45.339 45.626 -0.287 RESID 59 (G): H 8.755 8.755 8.453 0.302 RESID 60 (Q): N 121.444 121.444 118.243 3.201 RESID 60 (Q): HA 4.251 4.251 4.559 -0.308 RESID 60 (Q): CA 56.080 56.080 54.788 1.292 RESID 60 (Q): CB 29.876 29.876 31.424 -1.548 RESID 60 (Q): H 7.877 7.877 8.034 -0.157 RESID 61 (E): N 123.364 123.364 122.890 0.474 RESID 61 (E): HA 5.241 5.241 4.616 0.625 RESID 61 (E): CA 55.012 55.012 55.792 -0.780 RESID 61 (E): CB 32.368 32.368 31.309 1.059 RESID 61 (E): H 8.419 8.419 8.581 -0.162 RESID 62 (N): N 121.499 121.499 124.411 -2.912 RESID 62 (N): HA 5.078 5.078 5.018 0.060 RESID 62 (N): CA 51.617 51.617 52.547 -0.930 RESID 62 (N): CB 40.999 40.999 40.708 0.291 RESID 62 (N): H 9.164 9.164 8.264 0.900 RESID 63 (I): N 125.976 125.976 125.586 0.390 RESID 63 (I): HA 3.979 3.979 4.417 -0.438 RESID 63 (I): CA 61.650 61.650 61.801 -0.151 RESID 63 (I): CB 37.404 37.404 38.678 -1.274 RESID 63 (I): H 9.032 9.032 8.709 0.323 RESID 64 (I): N 130.073 130.073 127.462 2.611 RESID 64 (I): HA 4.139 4.139 4.262 -0.123 RESID 64 (I): CA 60.699 60.699 62.334 -1.635 RESID 64 (I): CB 38.029 38.029 39.306 -1.277 RESID 64 (I): H 8.876 8.876 9.053 -0.177 RESID 65 (T): N 116.771 116.771 116.446 0.325 RESID 65 (T): HA 4.349 4.349 4.480 -0.131 RESID 65 (T): CA 60.066 60.066 61.295 -1.229 RESID 65 (T): CB 71.059 71.059 69.926 1.133 RESID 65 (T): H 7.699 7.699 7.527 0.172 RESID 66 (A): N 130.117 130.117 128.811 1.306 RESID 66 (A): HA 3.928 3.928 4.219 -0.291 RESID 66 (A): CA 51.617 51.617 52.777 -1.160 RESID 66 (A): CB 19.653 19.653 19.292 0.361 RESID 66 (A): H 8.579 8.579 8.253 0.326 RESID 67 (G): N 107.619 107.619 111.196 -3.577 RESID 67 (G): CA 43.606 43.606 44.179 -0.573 RESID 67 (G): H 8.387 8.387 8.120 0.267 RESID 68 (V): N 123.776 123.776 122.377 1.399 RESID 68 (V): HA 4.124 4.124 3.901 0.223 RESID 68 (V): CA 60.443 60.443 60.295 0.148 RESID 68 (V): CB 34.972 34.972 35.906 -0.934 RESID 68 (V): H 8.966 8.966 7.938 1.028 RESID 69 (K): N 125.803 125.803 124.627 1.176 RESID 69 (K): HA 4.448 4.448 4.419 0.029 RESID 69 (K): CA 57.012 57.012 57.221 -0.209 RESID 69 (K): CB 33.410 33.410 32.152 1.258 RESID 69 (K): H 8.799 8.799 8.697 0.102 RESID 70 (G): N 108.188 108.188 114.115 -5.927 RESID 70 (G): CA 43.549 43.549 44.825 -1.276 RESID 70 (G): H 8.858 8.858 8.194 0.664 RESID 71 (E): N 123.030 123.030 118.725 4.305 RESID 71 (E): HA 5.059 5.059 4.625 0.434 RESID 71 (E): CA 56.146 56.146 56.639 -0.493 RESID 71 (E): CB 36.142 36.142 32.018 4.124 RESID 71 (E): H 9.538 9.538 8.290 1.248 RESID 72 (R): N 126.426 126.426 126.005 0.421 RESID 72 (R): HA 5.059 5.059 4.991 0.068 RESID 72 (R): CA 54.001 54.001 54.533 -0.533 RESID 72 (R): CB 33.500 33.500 32.841 0.659 RESID 72 (R): H 9.191 9.191 8.055 1.136 RESID 73 (T): N 120.983 120.983 123.864 -2.881 RESID 73 (T): HA 4.522 4.522 4.439 0.083 RESID 73 (T): CA 60.953 60.953 64.599 -3.646 RESID 73 (T): CB 68.412 68.412 69.550 -1.138 RESID 73 (T): H 9.249 9.249 8.346 0.903 RESID 74 (H): N 125.685 125.685 124.751 0.934 RESID 74 (H): HA 5.153 5.153 4.722 0.431 RESID 74 (H): CA 54.487 54.487 55.214 -0.727 RESID 74 (H): CB 32.997 32.997 31.383 1.614 RESID 74 (H): H 9.056 9.056 8.908 0.148 RESID 75 (Y): N 123.688 123.688 125.608 -1.920 RESID 75 (Y): HA 4.868 4.868 4.931 -0.063 RESID 75 (Y): CA 56.499 56.499 54.420 2.079 RESID 75 (Y): CB 38.425 38.425 36.806 1.619 RESID 75 (Y): H 8.945 8.945 7.773 1.172 RESID 76 (I): N 125.717 125.717 124.834 0.883 RESID 76 (I): HA 4.800 4.800 4.167 0.633 RESID 76 (I): CA 58.787 58.787 60.312 -1.525 RESID 76 (I): CB 42.034 42.034 39.677 2.357 RESID 76 (I): H 9.079 9.079 8.381 0.698 RESID 77 (S): N 120.473 120.473 119.377 1.096 RESID 77 (S): HA 5.183 5.183 4.801 0.382 RESID 77 (S): CA 55.930 55.930 57.596 -1.666 RESID 77 (S): CB 63.118 63.118 64.129 -1.011 RESID 77 (S): H 9.047 9.047 8.204 0.843 RESID 78 (V): N 128.488 128.488 125.756 2.732 RESID 78 (V): HA 4.729 4.729 4.452 0.277 RESID 78 (V): CA 60.517 60.517 61.791 -1.274 RESID 78 (V): CB 33.685 33.685 31.594 2.091 RESID 78 (V): H 9.301 9.301 8.131 1.170 RESID 79 (L): N 129.698 129.698 128.383 1.315 RESID 79 (L): HA 4.783 4.783 4.773 0.010 RESID 79 (L): CA 53.873 53.873 53.483 0.390 RESID 79 (L): CB 45.605 45.605 46.539 -0.934 RESID 79 (L): H 8.553 8.553 7.766 0.787 RESID 80 (T): N 123.276 123.276 118.115 5.161 RESID 80 (T): HA 5.096 5.096 4.745 0.351 RESID 80 (T): CA 60.231 60.231 61.725 -1.494 RESID 80 (T): CB 68.171 68.171 68.107 0.064 RESID 80 (T): H 8.754 8.754 8.464 0.290 RESID 81 (E): N 125.405 125.405 126.340 -0.935 RESID 81 (E): HA 4.530 4.530 4.489 0.041 RESID 81 (E): CA 55.372 55.372 55.535 -0.163 RESID 81 (E): CB 32.374 32.374 32.296 0.078 RESID 81 (E): H 8.615 8.615 8.921 -0.306 RESID 82 (N): N 124.375 124.375 121.733 2.642 RESID 82 (N): HA 4.360 4.360 4.454 -0.094 RESID 82 (N): CA 54.328 54.328 53.961 0.367 RESID 82 (N): CB 37.432 37.432 37.696 -0.264 RESID 82 (N): H 9.559 9.559 9.233 0.326 RESID 83 (G): N 103.733 103.733 103.515 0.218 RESID 83 (G): CA 45.359 45.359 45.336 0.023 RESID 83 (G): H 8.626 8.626 8.521 0.105 RESID 84 (K): N 121.407 121.407 117.518 3.889 RESID 84 (K): HA 4.698 4.698 4.621 0.077 RESID 84 (K): CA 55.182 55.182 54.225 0.957 RESID 84 (K): CB 34.807 34.807 35.280 -0.473 RESID 84 (K): H 7.813 7.813 7.549 0.264 RESID 85 (T): N 121.799 121.799 115.138 6.661 RESID 85 (T): HA 5.194 5.194 5.094 0.100 RESID 85 (T): CA 60.472 60.472 60.955 -0.483 RESID 85 (T): CB 69.134 69.134 68.471 0.663 RESID 85 (T): H 8.796 8.796 8.538 0.258 RESID 86 (T): N 122.071 122.071 121.189 0.882 RESID 86 (T): HA 4.535 4.535 4.304 0.231 RESID 86 (T): CA 59.990 59.990 62.566 -2.576 RESID 86 (T): CB 69.856 69.856 69.541 0.315 RESID 86 (T): H 9.134 9.134 8.270 0.864 RESID 87 (E): N 126.429 126.429 123.862 2.567 RESID 87 (E): HA 5.030 5.030 4.496 0.534 RESID 87 (E): CA 55.029 55.029 55.739 -0.710 RESID 87 (E): CB 31.746 31.746 30.648 1.098 RESID 87 (E): H 8.905 8.905 8.588 0.317 RESID 88 (T): N 120.353 120.353 120.817 -0.464 RESID 88 (T): HA 4.450 4.450 4.573 -0.123 RESID 88 (T): CA 60.472 60.472 61.870 -1.398 RESID 88 (T): CB 70.646 70.646 70.926 -0.280 RESID 88 (T): H 9.016 9.016 8.540 0.476 RESID 89 (V): N 128.484 128.484 127.210 1.274 RESID 89 (V): HA 3.978 3.978 4.024 -0.046 RESID 89 (V): CA 62.471 62.471 62.477 -0.006 RESID 89 (V): CB 31.216 31.216 33.081 -1.865 RESID 89 (V): H 9.054 9.054 8.778 0.276 RESID 90 (L): N 130.587 130.587 125.517 5.070 RESID 90 (L): HA 4.325 4.325 4.533 -0.208 RESID 90 (L): CA 56.129 56.129 55.880 0.249 RESID 90 (L): CB 42.958 42.958 43.040 -0.082 RESID 90 (L): H 9.426 9.426 8.509 0.917 RESID 91 (D): N 114.928 114.928 122.329 -7.401 RESID 91 (D): HA 4.846 4.846 4.737 0.109 RESID 91 (D): CA 53.688 53.688 53.560 0.128 RESID 91 (D): CB 43.521 43.521 42.522 0.999 RESID 91 (D): H 7.924 7.924 7.804 0.120 RESID 92 (S): N 117.203 117.203 118.578 -1.375 RESID 92 (S): HA 5.519 5.519 2.720 2.799 RESID 92 (S): CA 56.622 56.622 56.545 0.077 RESID 92 (S): CB 63.359 63.359 64.904 -1.545 RESID 92 (S): H 8.376 8.376 8.014 0.362 RESID 93 (Q): N 122.058 122.058 122.334 -0.276 RESID 93 (Q): HA 4.731 4.731 4.355 0.376 RESID 93 (Q): CA 54.781 54.781 54.777 0.004 RESID 93 (Q): CB 33.312 33.312 30.808 2.503 RESID 93 (Q): H 9.005 9.005 8.076 0.929 RESID 94 (V): N 125.231 125.231 120.856 4.375 RESID 94 (V): HA 4.233 4.233 4.125 0.108 RESID 94 (V): CA 63.282 63.282 62.479 0.803 RESID 94 (V): CB 30.906 30.906 31.773 -0.867 RESID 94 (V): H 9.085 9.085 8.528 0.557 RESID 95 (T): N 121.170 121.170 121.424 -0.254 RESID 95 (T): HA 4.384 4.384 4.575 -0.191 RESID 95 (T): CA 60.953 60.953 60.640 0.313 RESID 95 (T): CB 68.653 68.653 68.357 0.296 RESID 95 (T): H 8.521 8.521 8.599 -0.078 RESID 96 (K): N 123.236 123.236 125.156 -1.920 RESID 96 (K): HA 4.418 4.418 4.216 0.202 RESID 96 (K): CA 56.418 56.418 57.325 -0.907 RESID 96 (K): CB 35.690 35.690 32.671 3.019 RESID 96 (K): H 7.912 7.912 8.220 -0.308 RESID 97 (E): N 125.835 125.835 119.492 6.343 RESID 97 (E): HA 4.151 4.151 4.091 0.060 RESID 97 (E): CA 56.412 56.412 56.715 -0.303 RESID 97 (E): CB 29.948 29.948 29.800 0.148 RESID 97 (E): H 8.665 8.665 8.250 0.415 RESID 98 (V): N 122.204 122.204 124.698 -2.494 RESID 98 (V): HA 3.915 3.915 4.161 -0.246 RESID 98 (V): CA 60.208 60.208 62.645 -2.438 RESID 98 (V): CB 33.692 33.692 32.284 1.408 RESID 98 (V): H 8.339 8.339 8.410 -0.071 RESID 99 (I): N 127.874 127.874 129.506 -1.632 RESID 99 (I): HA 4.197 4.197 3.938 0.259 RESID 99 (I): CA 60.606 60.606 62.233 -1.627 RESID 99 (I): CB 39.186 39.186 38.507 0.679 RESID 99 (I): H 8.608 8.608 7.835 0.773 RESID 100 (N): N 123.343 123.343 125.707 -2.364 RESID 100 (N): HA 4.914 4.914 4.918 -0.004 RESID 100 (N): CA 53.704 53.704 52.343 1.361 RESID 100 (N): CB 37.731 37.731 40.249 -2.518 RESID 100 (N): H 8.446 8.446 8.325 0.121 RESID 101 (Q): N 120.980 120.980 123.271 -2.291 RESID 101 (Q): HA 4.325 4.325 4.508 -0.183 RESID 101 (Q): CA 54.659 54.659 55.585 -0.926 RESID 101 (Q): CB 31.616 31.616 28.308 3.308 RESID 101 (Q): H 8.254 8.254 8.791 -0.537 RESID 102 (V): N 127.057 127.057 129.070 -2.013 RESID 102 (V): HA 4.965 4.965 4.139 0.826 RESID 102 (V): CA 60.264 60.264 61.762 -1.498 RESID 102 (V): CB 33.626 33.626 31.843 1.783 RESID 102 (V): H 8.742 8.742 8.109 0.633 RESID 103 (V): N 127.794 127.794 123.844 3.950 RESID 103 (V): HA 4.812 4.812 5.124 -0.312 RESID 103 (V): CA 58.547 58.547 59.029 -0.482 RESID 103 (V): CB 35.718 35.718 33.969 1.749 RESID 103 (V): H 9.160 9.160 8.015 1.145 RESID 104 (E): N 125.160 125.160 126.000 -0.840 RESID 104 (E): HA 5.513 5.513 4.792 0.721 RESID 104 (E): CA 53.721 53.721 54.912 -1.191 RESID 104 (E): CB 32.383 32.383 31.201 1.182 RESID 104 (E): H 9.085 9.085 8.358 0.727 RESID 105 (V): N 117.602 117.602 121.028 -3.426 RESID 105 (V): HA 5.241 5.241 5.163 0.078 RESID 105 (V): CA 57.055 57.055 59.236 -2.180 RESID 105 (V): CB 35.204 35.204 32.862 2.342 RESID 105 (V): H 8.536 8.536 9.057 -0.521 RESID 106 (G): N 111.023 111.023 111.931 -0.908 RESID 106 (G): CA 46.117 46.117 44.294 1.823 RESID 106 (G): H 8.635 8.635 8.116 0.519 RESID 107 (A): N 127.369 127.369 126.051 1.318 RESID 107 (A): HA 4.515 4.515 4.748 -0.233 RESID 107 (A): CA 50.477 50.477 51.182 -0.705 RESID 107 (A): CB 19.924 19.924 19.440 0.484 RESID 107 (A): H 7.929 7.929 8.079 -0.150 RESID 108 (P): HA 4.494 4.494 4.493 0.001 RESID 108 (P): CA 61.698 61.698 62.529 -0.831 RESID 108 (P): CB 31.900 31.900 30.040 1.860 RESID 109 (V): N 119.821 119.821 119.778 0.043 RESID 109 (V): HA 4.092 4.092 3.697 0.395 RESID 109 (V): CA 60.949 60.949 63.229 -2.280 RESID 109 (V): CB 32.389 32.389 31.238 1.151 RESID 109 (V): H 8.303 8.303 8.285 0.018 RESID 110 (T): N 118.171 118.171 116.998 1.173 RESID 110 (T): HA 4.338 4.338 4.465 -0.127 RESID 110 (T): CA 59.028 59.028 63.743 -4.715 RESID 110 (T): CB 67.676 67.676 69.638 -1.962 RESID 110 (T): H 8.209 8.209 8.328 -0.119 N HA C CA CB H RESID 10 (S): ----- 0.203 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -1.260 -1.249 ----- RESID 12 (G): 1.497 ----- ----- 0.959 ----- -0.125 RESID 13 (L): 1.128 0.309 ----- 0.884 -0.160 0.485 RESID 14 (V): 6.758 ----- ----- ----- ----- -0.344 RESID 16 (R): -0.040 0.338 ----- -0.794 0.753 0.032 RESID 20 (M): ----- -0.254 ----- 0.619 -1.458 ----- RESID 21 (S): 0.296 0.079 ----- -1.829 -0.267 0.255 RESID 22 (L): 5.476 -0.433 ----- 1.019 -0.116 0.342 RESID 23 (D): 0.265 -0.593 ----- 0.695 -1.886 -0.182 RESID 24 (E): 2.021 0.310 ----- 0.806 -0.629 0.470 RESID 25 (N): -0.141 0.341 ----- -0.043 0.943 -0.195 RESID 26 (E): 3.724 0.073 ----- -0.756 0.715 0.080 RESID 27 (V): 1.808 -0.246 ----- 1.369 -1.032 0.265 RESID 28 (A): 3.602 -0.315 ----- 0.192 1.055 -0.139 RESID 29 (A): -1.644 -0.490 ----- 1.031 -0.114 -0.343 RESID 30 (N): 0.361 -0.163 ----- -0.430 -0.474 -0.310 RESID 31 (V): 2.082 -0.280 ----- -0.836 -0.959 0.242 RESID 32 (E): -2.299 0.260 ----- -0.596 1.206 -0.300 RESID 33 (T): 2.543 0.370 ----- -1.934 0.343 0.181 RESID 34 (R): 2.670 0.440 ----- -2.039 0.336 0.389 RESID 35 (P): ----- 0.239 ----- -0.469 -0.187 ----- RESID 36 (E): 1.662 0.123 ----- -0.133 2.053 0.130 RESID 37 (L): -1.981 0.897 ----- -0.993 0.948 -0.225 RESID 38 (I): -1.322 -0.013 ----- -1.554 2.062 0.595 RESID 39 (T): 0.721 0.443 ----- -3.279 -0.569 -0.157 RESID 40 (R): -2.302 0.088 ----- -0.156 1.986 -0.493 RESID 41 (T): -6.448 0.328 ----- -2.620 0.322 -0.074 RESID 42 (E): -5.963 0.284 ----- -0.630 2.790 0.615 RESID 43 (E): -0.044 0.482 ----- -1.285 2.446 0.107 RESID 44 (I): -3.509 0.169 ----- -2.671 2.178 -0.043 RESID 45 (P): ----- -0.486 ----- 0.167 -0.270 ----- RESID 46 (F): -3.768 0.204 ----- -1.325 1.588 -1.254 RESID 47 (E): 1.564 0.239 ----- -0.991 -0.312 -0.307 RESID 48 (V): -1.686 0.458 ----- -1.528 0.182 0.171 RESID 49 (I): 6.740 -0.308 ----- -1.341 -2.803 1.183 RESID 50 (K): 1.373 0.795 ----- -0.582 1.151 0.101 RESID 51 (K): -0.701 0.021 ----- -0.675 -0.010 0.634 RESID 52 (E): 3.051 -0.523 ----- 1.087 -0.393 0.195 RESID 53 (N): -1.259 0.084 ----- -0.751 0.655 -0.073 RESID 54 (P): ----- 0.103 ----- -2.224 -0.180 ----- RESID 55 (N): 0.374 0.191 ----- -0.321 1.527 0.206 RESID 56 (L): 0.250 0.437 ----- -1.569 0.404 -0.197 RESID 57 (P): ----- -0.179 ----- -1.069 1.223 ----- RESID 58 (A): 2.219 -0.184 ----- 0.748 1.127 0.506 RESID 59 (G): 0.439 ----- ----- -0.287 ----- 0.302 RESID 60 (Q): 3.201 -0.308 ----- 1.292 -1.548 -0.157 RESID 61 (E): 0.474 0.625 ----- -0.780 1.059 -0.162 RESID 62 (N): -2.912 0.060 ----- -0.930 0.291 0.900 RESID 63 (I): 0.390 -0.438 ----- -0.151 -1.274 0.323 RESID 64 (I): 2.611 -0.123 ----- -1.635 -1.277 -0.177 RESID 65 (T): 0.325 -0.131 ----- -1.229 1.133 0.172 RESID 66 (A): 1.306 -0.291 ----- -1.160 0.361 0.326 RESID 67 (G): -3.577 ----- ----- -0.573 ----- 0.267 RESID 68 (V): 1.399 0.223 ----- 0.148 -0.934 1.028 RESID 69 (K): 1.176 0.029 ----- -0.209 1.258 0.102 RESID 70 (G): -5.927 ----- ----- -1.276 ----- 0.664 RESID 71 (E): 4.305 0.434 ----- -0.493 4.124 1.248 RESID 72 (R): 0.421 0.068 ----- -0.533 0.659 1.136 RESID 73 (T): -2.881 0.083 ----- -3.646 -1.138 0.903 RESID 74 (H): 0.934 0.431 ----- -0.727 1.614 0.148 RESID 75 (Y): -1.920 -0.063 ----- 2.079 1.619 1.172 RESID 76 (I): 0.883 0.633 ----- -1.525 2.357 0.698 RESID 77 (S): 1.096 0.382 ----- -1.666 -1.011 0.843 RESID 78 (V): 2.732 0.277 ----- -1.274 2.091 1.170 RESID 79 (L): 1.315 0.010 ----- 0.390 -0.934 0.787 RESID 80 (T): 5.161 0.351 ----- -1.494 0.064 0.290 RESID 81 (E): -0.935 0.041 ----- -0.163 0.078 -0.306 RESID 82 (N): 2.642 -0.094 ----- 0.367 -0.264 0.326 RESID 83 (G): 0.218 ----- ----- 0.023 ----- 0.105 RESID 84 (K): 3.889 0.077 ----- 0.957 -0.473 0.264 RESID 85 (T): 6.661 0.100 ----- -0.483 0.663 0.258 RESID 86 (T): 0.882 0.231 ----- -2.576 0.315 0.864 RESID 87 (E): 2.567 0.534 ----- -0.710 1.098 0.317 RESID 88 (T): -0.464 -0.123 ----- -1.398 -0.280 0.476 RESID 89 (V): 1.274 -0.046 ----- -0.006 -1.865 0.276 RESID 90 (L): 5.070 -0.208 ----- 0.249 -0.082 0.917 RESID 91 (D): -7.401 0.109 ----- 0.128 0.999 0.120 RESID 92 (S): -1.375 2.799 ----- 0.077 -1.545 0.362 RESID 93 (Q): -0.276 0.376 ----- 0.004 2.503 0.929 RESID 94 (V): 4.375 0.108 ----- 0.803 -0.867 0.557 RESID 95 (T): -0.254 -0.191 ----- 0.313 0.296 -0.078 RESID 96 (K): -1.920 0.202 ----- -0.907 3.019 -0.308 RESID 97 (E): 6.343 0.060 ----- -0.303 0.148 0.415 RESID 98 (V): -2.494 -0.246 ----- -2.438 1.408 -0.071 RESID 99 (I): -1.632 0.259 ----- -1.627 0.679 0.773 RESID 100 (N): -2.364 -0.004 ----- 1.361 -2.518 0.121 RESID 101 (Q): -2.291 -0.183 ----- -0.926 3.308 -0.537 RESID 102 (V): -2.013 0.826 ----- -1.498 1.783 0.633 RESID 103 (V): 3.950 -0.312 ----- -0.482 1.749 1.145 RESID 104 (E): -0.840 0.721 ----- -1.191 1.182 0.727 RESID 105 (V): -3.426 0.078 ----- -2.180 2.342 -0.521 RESID 106 (G): -0.908 ----- ----- 1.823 ----- 0.519 RESID 107 (A): 1.318 -0.233 ----- -0.705 0.484 -0.150 RESID 108 (P): ----- 0.001 ----- -0.831 1.860 ----- RESID 109 (V): 0.043 0.395 ----- -2.280 1.151 0.018 RESID 110 (T): 1.173 -0.127 ----- -4.715 -1.962 -0.119 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 90 Average Difference: -0.494 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 101 Average Difference: -0.094 +/- 0.466 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: 1.354 ppm Count: 95 Average Difference: 0.654 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 89 Average Difference: -0.434 +/- 1.355 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 90 Average Difference: -0.251 +/- 0.469 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 110.141 0.262 RESID 2 (G): H 8.459 8.459 8.402 0.057 RESID 10 (S): HA 4.435 4.435 4.195 0.240 RESID 11 (S): CA 57.649 57.649 58.989 -1.340 RESID 11 (S): CB 62.672 62.672 63.835 -1.163 RESID 12 (G): N 110.471 110.471 109.175 1.296 RESID 12 (G): CA 45.312 45.312 44.688 0.624 RESID 12 (G): H 8.365 8.365 8.253 0.112 RESID 13 (L): N 121.432 121.432 123.693 -2.261 RESID 13 (L): HA 4.327 4.327 4.715 -0.388 RESID 13 (L): CA 55.573 55.573 53.558 2.015 RESID 13 (L): CB 42.428 42.428 44.172 -1.744 RESID 13 (L): H 8.024 8.024 7.861 0.163 RESID 14 (V): N 122.309 122.309 122.779 -0.470 RESID 14 (V): H 8.062 8.062 8.410 -0.348 RESID 16 (R): N 121.951 121.951 118.304 3.647 RESID 16 (R): HA 4.312 4.312 4.457 -0.145 RESID 16 (R): CA 56.102 56.102 56.150 -0.048 RESID 16 (R): CB 30.891 30.891 32.275 -1.383 RESID 16 (R): H 8.465 8.465 7.761 0.704 RESID 20 (M): HA 4.435 4.435 4.483 -0.048 RESID 20 (M): CA 55.500 55.500 56.013 -0.513 RESID 20 (M): CB 32.070 32.070 33.083 -1.013 RESID 21 (S): N 117.005 117.005 115.636 1.369 RESID 21 (S): HA 4.435 4.435 4.536 -0.101 RESID 21 (S): CA 57.066 57.066 58.634 -1.568 RESID 21 (S): CB 62.566 62.566 64.117 -1.550 RESID 21 (S): H 8.332 8.332 8.368 -0.036 RESID 22 (L): N 124.083 124.083 122.514 1.569 RESID 22 (L): HA 4.348 4.348 4.564 -0.216 RESID 22 (L): CA 55.471 55.471 55.534 -0.063 RESID 22 (L): CB 42.322 42.322 43.705 -1.383 RESID 22 (L): H 8.340 8.340 7.629 0.711 RESID 23 (D): N 120.867 120.867 121.923 -1.056 RESID 23 (D): HA 4.566 4.566 4.359 0.207 RESID 23 (D): CA 54.687 54.687 55.424 -0.737 RESID 23 (D): CB 41.553 41.553 40.850 0.703 RESID 23 (D): H 8.312 8.312 8.606 -0.294 RESID 24 (E): N 121.470 121.470 116.261 5.209 RESID 24 (E): HA 4.566 4.566 4.016 0.550 RESID 24 (E): CA 56.921 56.921 57.339 -0.418 RESID 24 (E): CB 30.015 30.015 28.184 1.831 RESID 24 (E): H 8.411 8.411 8.571 -0.160 RESID 25 (N): N 118.582 118.582 117.601 0.981 RESID 25 (N): HA 4.707 4.707 4.637 0.070 RESID 25 (N): CA 53.593 53.593 54.579 -0.986 RESID 25 (N): CB 39.188 39.188 38.839 0.349 RESID 25 (N): H 8.436 8.436 8.223 0.213 RESID 26 (E): N 121.262 121.262 119.757 1.505 RESID 26 (E): HA 4.247 4.247 4.410 -0.163 RESID 26 (E): CA 56.310 56.310 55.667 0.643 RESID 26 (E): CB 30.342 30.342 30.521 -0.179 RESID 26 (E): H 8.196 8.196 8.009 0.187 RESID 27 (V): N 121.381 121.381 120.192 1.189 RESID 27 (V): HA 4.036 4.036 4.061 -0.025 RESID 27 (V): CA 62.396 62.396 63.010 -0.614 RESID 27 (V): CB 32.770 32.770 31.549 1.221 RESID 27 (V): H 8.092 8.092 8.210 -0.118 RESID 28 (A): N 127.549 127.549 131.453 -3.904 RESID 28 (A): HA 4.300 4.300 4.424 -0.124 RESID 28 (A): CA 52.388 52.388 52.264 0.124 RESID 28 (A): CB 20.383 20.383 19.290 1.093 RESID 28 (A): H 8.280 8.280 8.411 -0.131 RESID 29 (A): N 122.963 122.963 125.519 -2.556 RESID 29 (A): HA 4.257 4.257 4.575 -0.318 RESID 29 (A): CA 52.737 52.737 52.565 0.173 RESID 29 (A): CB 20.585 20.585 19.692 0.893 RESID 29 (A): H 8.182 8.182 8.209 -0.027 RESID 30 (N): N 117.863 117.863 120.318 -2.455 RESID 30 (N): HA 4.697 4.697 4.870 -0.173 RESID 30 (N): CA 53.107 53.107 54.755 -1.648 RESID 30 (N): CB 38.876 38.876 39.037 -0.161 RESID 30 (N): H 8.323 8.323 8.716 -0.393 RESID 31 (V): N 120.074 120.074 113.670 6.404 RESID 31 (V): HA 4.131 4.131 4.209 -0.078 RESID 31 (V): CA 60.983 60.983 62.415 -1.432 RESID 31 (V): CB 32.827 32.827 33.606 -0.779 RESID 31 (V): H 8.041 8.041 7.695 0.346 RESID 32 (E): N 124.378 124.378 122.125 2.253 RESID 32 (E): HA 4.339 4.339 4.081 0.258 RESID 32 (E): CA 56.728 56.728 57.206 -0.478 RESID 32 (E): CB 30.439 30.439 29.321 1.118 RESID 32 (E): H 8.487 8.487 8.567 -0.080 RESID 33 (T): N 116.772 116.772 115.365 1.407 RESID 33 (T): HA 4.312 4.312 4.414 -0.102 RESID 33 (T): CA 60.472 60.472 62.948 -2.476 RESID 33 (T): CB 68.412 68.412 69.437 -1.025 RESID 33 (T): H 8.224 8.224 8.076 0.148 RESID 34 (R): N 124.955 124.955 126.677 -1.722 RESID 34 (R): HA 4.732 4.732 4.596 0.136 RESID 34 (R): CA 53.635 53.635 55.681 -2.046 RESID 34 (R): CB 30.581 30.581 31.220 -0.639 RESID 34 (R): H 8.438 8.438 8.320 0.118 RESID 35 (P): HA 4.667 4.667 4.404 0.263 RESID 35 (P): CA 61.995 61.995 63.512 -1.517 RESID 35 (P): CB 32.459 32.459 32.420 0.039 RESID 36 (E): N 121.398 121.398 116.817 4.581 RESID 36 (E): HA 4.509 4.509 4.517 -0.008 RESID 36 (E): CA 55.563 55.563 55.948 -0.385 RESID 36 (E): CB 31.628 31.628 32.399 -0.771 RESID 36 (E): H 8.663 8.663 8.160 0.503 RESID 37 (L): N 125.233 125.233 123.033 2.200 RESID 37 (L): HA 5.240 5.240 4.675 0.565 RESID 37 (L): CA 54.120 54.120 54.235 -0.115 RESID 37 (L): CB 42.407 42.407 42.773 -0.366 RESID 37 (L): H 8.352 8.352 8.520 -0.168 RESID 38 (I): N 121.904 121.904 121.587 0.317 RESID 38 (I): HA 4.775 4.775 4.669 0.106 RESID 38 (I): CA 58.065 58.065 59.516 -1.451 RESID 38 (I): CB 41.790 41.790 40.161 1.629 RESID 38 (I): H 9.224 9.224 8.759 0.465 RESID 39 (T): N 111.692 111.692 110.484 1.208 RESID 39 (T): HA 5.443 5.443 5.171 0.272 RESID 39 (T): CA 57.825 57.825 60.794 -2.969 RESID 39 (T): CB 70.337 70.337 71.160 -0.823 RESID 39 (T): H 8.077 8.077 8.194 -0.117 RESID 40 (R): N 121.666 121.666 122.274 -0.608 RESID 40 (R): HA 4.707 4.707 4.638 0.069 RESID 40 (R): CA 55.674 55.674 55.636 0.038 RESID 40 (R): CB 34.932 34.932 33.419 1.513 RESID 40 (R): H 8.558 8.558 8.977 -0.419 RESID 41 (T): N 115.335 115.335 117.673 -2.338 RESID 41 (T): HA 5.345 5.345 5.034 0.311 RESID 41 (T): CA 59.028 59.028 61.247 -2.219 RESID 41 (T): CB 70.332 70.332 69.711 0.621 RESID 41 (T): H 8.532 8.532 8.389 0.143 RESID 42 (E): N 122.278 122.278 127.673 -5.395 RESID 42 (E): HA 4.705 4.705 4.509 0.196 RESID 42 (E): CA 54.318 54.318 54.276 0.042 RESID 42 (E): CB 33.984 33.984 32.068 1.917 RESID 42 (E): H 9.049 9.049 9.091 -0.042 RESID 43 (E): N 122.782 122.782 123.821 -1.039 RESID 43 (E): HA 4.659 4.659 4.220 0.439 RESID 43 (E): CA 56.074 56.074 56.572 -0.498 RESID 43 (E): CB 31.559 31.559 28.274 3.285 RESID 43 (E): H 8.722 8.722 8.665 0.057 RESID 44 (I): N 123.255 123.255 125.941 -2.686 RESID 44 (I): HA 4.557 4.557 4.544 0.013 RESID 44 (I): CA 55.622 55.622 58.218 -2.596 RESID 44 (I): CB 40.902 40.902 38.688 2.214 RESID 44 (I): H 7.740 7.740 7.869 -0.129 RESID 45 (P): HA 4.177 4.177 4.604 -0.427 RESID 45 (P): CA 61.978 61.978 62.246 -0.268 RESID 45 (P): CB 32.314 32.314 32.276 0.038 RESID 46 (F): N 114.670 114.670 119.435 -4.765 RESID 46 (F): HA 4.913 4.913 4.765 0.148 RESID 46 (F): CA 54.749 54.749 56.068 -1.319 RESID 46 (F): CB 42.057 42.057 40.157 1.900 RESID 46 (F): H 6.912 6.912 8.241 -1.329 RESID 47 (E): N 120.217 120.217 120.087 0.130 RESID 47 (E): HA 4.600 4.600 4.282 0.318 RESID 47 (E): CA 54.771 54.771 55.340 -0.569 RESID 47 (E): CB 32.338 32.338 32.172 0.166 RESID 47 (E): H 8.271 8.271 8.696 -0.425 RESID 48 (V): N 121.331 121.331 124.984 -3.653 RESID 48 (V): HA 4.734 4.734 4.253 0.481 RESID 48 (V): CA 61.472 61.472 62.926 -1.454 RESID 48 (V): CB 32.699 32.699 32.535 0.164 RESID 48 (V): H 8.625 8.625 8.356 0.269 RESID 49 (I): N 132.310 132.310 129.372 2.938 RESID 49 (I): HA 4.205 4.205 4.450 -0.245 RESID 49 (I): CA 58.886 58.886 59.292 -0.406 RESID 49 (I): CB 39.037 39.037 39.681 -0.644 RESID 49 (I): H 9.505 9.505 8.005 1.500 RESID 50 (K): N 125.764 125.764 122.363 3.401 RESID 50 (K): HA 5.284 5.284 4.663 0.621 RESID 50 (K): CA 54.802 54.802 55.288 -0.486 RESID 50 (K): CB 34.186 34.186 33.000 1.186 RESID 50 (K): H 8.507 8.507 8.381 0.126 RESID 51 (K): N 124.935 124.935 124.237 0.698 RESID 51 (K): HA 4.608 4.608 4.581 0.027 RESID 51 (K): CA 54.006 54.006 54.529 -0.523 RESID 51 (K): CB 34.756 34.756 34.207 0.549 RESID 51 (K): H 9.066 9.066 8.227 0.839 RESID 52 (E): N 124.186 124.186 120.363 3.823 RESID 52 (E): HA 4.621 4.621 4.857 -0.236 RESID 52 (E): CA 55.931 55.931 55.657 0.274 RESID 52 (E): CB 31.036 31.036 30.128 0.908 RESID 52 (E): H 8.777 8.777 8.454 0.323 RESID 53 (N): N 121.687 121.687 124.458 -2.771 RESID 53 (N): HA 5.240 5.240 5.100 0.140 RESID 53 (N): CA 49.409 49.409 50.081 -0.672 RESID 53 (N): CB 40.473 40.473 39.520 0.953 RESID 53 (N): H 8.890 8.890 8.426 0.464 RESID 54 (P): HA 4.587 4.587 4.419 0.168 RESID 54 (P): CA 62.650 62.650 64.163 -1.513 RESID 54 (P): CB 32.219 32.219 31.717 0.502 RESID 55 (N): N 115.629 115.629 116.476 -0.847 RESID 55 (N): HA 4.695 4.695 4.801 -0.106 RESID 55 (N): CA 53.685 53.685 53.135 0.550 RESID 55 (N): CB 39.137 39.137 38.712 0.425 RESID 55 (N): H 8.422 8.422 8.340 0.082 RESID 56 (L): N 121.277 121.277 120.512 0.765 RESID 56 (L): HA 4.686 4.686 4.769 -0.083 RESID 56 (L): CA 52.145 52.145 51.355 0.790 RESID 56 (L): CB 42.456 42.456 43.668 -1.212 RESID 56 (L): H 7.278 7.278 7.408 -0.130 RESID 57 (P): HA 4.298 4.298 4.515 -0.217 RESID 57 (P): CA 61.332 61.332 62.270 -0.938 RESID 57 (P): CB 32.232 32.232 31.264 0.968 RESID 58 (A): N 123.896 123.896 121.769 2.127 RESID 58 (A): HA 3.892 3.892 3.991 -0.099 RESID 58 (A): CA 53.559 53.559 52.766 0.793 RESID 58 (A): CB 19.480 19.480 18.381 1.099 RESID 58 (A): H 8.263 8.263 7.742 0.521 RESID 59 (G): N 110.843 110.843 109.203 1.640 RESID 59 (G): CA 45.339 45.339 45.601 -0.262 RESID 59 (G): H 8.755 8.755 8.512 0.243 RESID 60 (Q): N 121.444 121.444 118.831 2.613 RESID 60 (Q): HA 4.251 4.251 4.580 -0.329 RESID 60 (Q): CA 56.080 56.080 54.801 1.278 RESID 60 (Q): CB 29.876 29.876 31.313 -1.437 RESID 60 (Q): H 7.877 7.877 7.867 0.010 RESID 61 (E): N 123.364 123.364 120.655 2.709 RESID 61 (E): HA 5.241 5.241 4.865 0.376 RESID 61 (E): CA 55.012 55.012 55.253 -0.241 RESID 61 (E): CB 32.368 32.368 33.466 -1.098 RESID 61 (E): H 8.419 8.419 8.548 -0.129 RESID 62 (N): N 121.499 121.499 119.346 2.153 RESID 62 (N): HA 5.078 5.078 4.898 0.180 RESID 62 (N): CA 51.617 51.617 52.451 -0.834 RESID 62 (N): CB 40.999 40.999 40.795 0.204 RESID 62 (N): H 9.164 9.164 8.520 0.644 RESID 63 (I): N 125.976 125.976 123.426 2.550 RESID 63 (I): HA 3.979 3.979 4.324 -0.345 RESID 63 (I): CA 61.650 61.650 60.083 1.567 RESID 63 (I): CB 37.404 37.404 35.720 1.684 RESID 63 (I): H 9.032 9.032 8.690 0.342 RESID 64 (I): N 130.073 130.073 128.865 1.208 RESID 64 (I): HA 4.139 4.139 4.016 0.123 RESID 64 (I): CA 60.699 60.699 62.027 -1.328 RESID 64 (I): CB 38.029 38.029 37.972 0.057 RESID 64 (I): H 8.876 8.876 8.805 0.071 RESID 65 (T): N 116.771 116.771 114.343 2.428 RESID 65 (T): HA 4.349 4.349 4.417 -0.068 RESID 65 (T): CA 60.066 60.066 61.122 -1.056 RESID 65 (T): CB 71.059 71.059 69.872 1.187 RESID 65 (T): H 7.699 7.699 7.557 0.142 RESID 66 (A): N 130.117 130.117 128.061 2.056 RESID 66 (A): HA 3.928 3.928 4.094 -0.166 RESID 66 (A): CA 51.617 51.617 52.743 -1.126 RESID 66 (A): CB 19.653 19.653 19.489 0.164 RESID 66 (A): H 8.579 8.579 8.222 0.357 RESID 67 (G): N 107.619 107.619 107.570 0.049 RESID 67 (G): CA 43.606 43.606 43.532 0.074 RESID 67 (G): H 8.387 8.387 7.874 0.513 RESID 68 (V): N 123.776 123.776 121.794 1.982 RESID 68 (V): HA 4.124 4.124 4.254 -0.130 RESID 68 (V): CA 60.443 60.443 60.443 -0.000 RESID 68 (V): CB 34.972 34.972 36.022 -1.050 RESID 68 (V): H 8.966 8.966 8.049 0.917 RESID 69 (K): N 125.803 125.803 126.044 -0.241 RESID 69 (K): HA 4.448 4.448 4.453 -0.005 RESID 69 (K): CA 57.012 57.012 56.693 0.319 RESID 69 (K): CB 33.410 33.410 31.426 1.984 RESID 69 (K): H 8.799 8.799 8.832 -0.033 RESID 70 (G): N 108.188 108.188 112.602 -4.414 RESID 70 (G): CA 43.549 43.549 44.258 -0.709 RESID 70 (G): H 8.858 8.858 8.171 0.687 RESID 71 (E): N 123.030 123.030 119.636 3.394 RESID 71 (E): HA 5.059 5.059 4.681 0.378 RESID 71 (E): CA 56.146 56.146 56.450 -0.304 RESID 71 (E): CB 36.142 36.142 31.849 4.293 RESID 71 (E): H 9.538 9.538 8.317 1.221 RESID 72 (R): N 126.426 126.426 126.258 0.168 RESID 72 (R): HA 5.059 5.059 4.987 0.072 RESID 72 (R): CA 54.001 54.001 54.627 -0.626 RESID 72 (R): CB 33.500 33.500 32.239 1.261 RESID 72 (R): H 9.191 9.191 8.085 1.106 RESID 73 (T): N 120.983 120.983 121.210 -0.227 RESID 73 (T): HA 4.522 4.522 4.587 -0.065 RESID 73 (T): CA 60.953 60.953 64.148 -3.195 RESID 73 (T): CB 68.412 68.412 69.538 -1.126 RESID 73 (T): H 9.249 9.249 8.611 0.638 RESID 74 (H): N 125.685 125.685 124.424 1.261 RESID 74 (H): HA 5.153 5.153 4.928 0.225 RESID 74 (H): CA 54.487 54.487 54.888 -0.401 RESID 74 (H): CB 32.997 32.997 32.194 0.804 RESID 74 (H): H 9.056 9.056 9.166 -0.110 RESID 75 (Y): N 123.688 123.688 124.695 -1.007 RESID 75 (Y): HA 4.868 4.868 4.927 -0.059 RESID 75 (Y): CA 56.499 56.499 54.793 1.706 RESID 75 (Y): CB 38.425 38.425 36.721 1.704 RESID 75 (Y): H 8.945 8.945 8.115 0.830 RESID 76 (I): N 125.717 125.717 123.875 1.842 RESID 76 (I): HA 4.800 4.800 4.300 0.500 RESID 76 (I): CA 58.787 58.787 60.125 -1.338 RESID 76 (I): CB 42.034 42.034 40.528 1.506 RESID 76 (I): H 9.079 9.079 8.422 0.657 RESID 77 (S): N 120.473 120.473 117.256 3.217 RESID 77 (S): HA 5.183 5.183 4.817 0.366 RESID 77 (S): CA 55.930 55.930 56.580 -0.650 RESID 77 (S): CB 63.118 63.118 63.953 -0.835 RESID 77 (S): H 9.047 9.047 8.047 1.000 RESID 78 (V): N 128.488 128.488 124.733 3.755 RESID 78 (V): HA 4.729 4.729 4.170 0.559 RESID 78 (V): CA 60.517 60.517 62.001 -1.484 RESID 78 (V): CB 33.685 33.685 31.624 2.061 RESID 78 (V): H 9.301 9.301 8.084 1.217 RESID 79 (L): N 129.698 129.698 129.397 0.301 RESID 79 (L): HA 4.783 4.783 4.733 0.050 RESID 79 (L): CA 53.873 53.873 53.221 0.652 RESID 79 (L): CB 45.605 45.605 44.029 1.576 RESID 79 (L): H 8.553 8.553 7.944 0.609 RESID 80 (T): N 123.276 123.276 119.577 3.699 RESID 80 (T): HA 5.096 5.096 4.733 0.363 RESID 80 (T): CA 60.231 60.231 61.102 -0.871 RESID 80 (T): CB 68.171 68.171 69.433 -1.262 RESID 80 (T): H 8.754 8.754 8.601 0.153 RESID 81 (E): N 125.405 125.405 127.251 -1.846 RESID 81 (E): HA 4.530 4.530 4.456 0.074 RESID 81 (E): CA 55.372 55.372 55.963 -0.591 RESID 81 (E): CB 32.374 32.374 31.140 1.234 RESID 81 (E): H 8.615 8.615 8.183 0.432 RESID 82 (N): N 124.375 124.375 120.628 3.747 RESID 82 (N): HA 4.360 4.360 4.467 -0.107 RESID 82 (N): CA 54.328 54.328 53.321 1.007 RESID 82 (N): CB 37.432 37.432 38.278 -0.846 RESID 82 (N): H 9.559 9.559 8.919 0.640 RESID 83 (G): N 103.733 103.733 104.733 -1.000 RESID 83 (G): CA 45.359 45.359 45.246 0.113 RESID 83 (G): H 8.626 8.626 8.436 0.190 RESID 84 (K): N 121.407 121.407 119.973 1.434 RESID 84 (K): HA 4.698 4.698 4.537 0.161 RESID 84 (K): CA 55.182 55.182 55.011 0.170 RESID 84 (K): CB 34.807 34.807 35.412 -0.605 RESID 84 (K): H 7.813 7.813 7.875 -0.062 RESID 85 (T): N 121.799 121.799 120.325 1.474 RESID 85 (T): HA 5.194 5.194 4.637 0.557 RESID 85 (T): CA 60.472 60.472 61.345 -0.873 RESID 85 (T): CB 69.134 69.134 68.679 0.455 RESID 85 (T): H 8.796 8.796 8.523 0.273 RESID 86 (T): N 122.071 122.071 118.807 3.264 RESID 86 (T): HA 4.535 4.535 4.561 -0.026 RESID 86 (T): CA 59.990 59.990 61.311 -1.321 RESID 86 (T): CB 69.856 69.856 69.801 0.055 RESID 86 (T): H 9.134 9.134 8.133 1.001 RESID 87 (E): N 126.429 126.429 127.597 -1.168 RESID 87 (E): HA 5.030 5.030 4.513 0.517 RESID 87 (E): CA 55.029 55.029 55.904 -0.875 RESID 87 (E): CB 31.746 31.746 29.816 1.930 RESID 87 (E): H 8.905 8.905 8.779 0.126 RESID 88 (T): N 120.353 120.353 121.246 -0.893 RESID 88 (T): HA 4.450 4.450 4.548 -0.098 RESID 88 (T): CA 60.472 60.472 61.317 -0.845 RESID 88 (T): CB 70.646 70.646 69.637 1.009 RESID 88 (T): H 9.016 9.016 8.198 0.818 RESID 89 (V): N 128.484 128.484 124.441 4.043 RESID 89 (V): HA 3.978 3.978 3.834 0.144 RESID 89 (V): CA 62.471 62.471 63.594 -1.123 RESID 89 (V): CB 31.216 31.216 31.673 -0.457 RESID 89 (V): H 9.054 9.054 8.728 0.326 RESID 90 (L): N 130.587 130.587 126.566 4.021 RESID 90 (L): HA 4.325 4.325 4.709 -0.384 RESID 90 (L): CA 56.129 56.129 55.341 0.788 RESID 90 (L): CB 42.958 42.958 43.214 -0.256 RESID 90 (L): H 9.426 9.426 8.326 1.100 RESID 91 (D): N 114.928 114.928 119.271 -4.343 RESID 91 (D): HA 4.846 4.846 4.720 0.126 RESID 91 (D): CA 53.688 53.688 53.154 0.534 RESID 91 (D): CB 43.521 43.521 43.070 0.451 RESID 91 (D): H 7.924 7.924 7.855 0.069 RESID 92 (S): N 117.203 117.203 116.520 0.683 RESID 92 (S): HA 5.519 5.519 3.124 2.395 RESID 92 (S): CA 56.622 56.622 56.407 0.215 RESID 92 (S): CB 63.359 63.359 65.608 -2.249 RESID 92 (S): H 8.376 8.376 8.077 0.299 RESID 93 (Q): N 122.058 122.058 119.077 2.981 RESID 93 (Q): HA 4.731 4.731 4.588 0.143 RESID 93 (Q): CA 54.781 54.781 53.675 1.106 RESID 93 (Q): CB 33.312 33.312 31.830 1.482 RESID 93 (Q): H 9.005 9.005 7.988 1.017 RESID 94 (V): N 125.231 125.231 121.224 4.007 RESID 94 (V): HA 4.233 4.233 4.076 0.157 RESID 94 (V): CA 63.282 63.282 62.902 0.380 RESID 94 (V): CB 30.906 30.906 31.585 -0.679 RESID 94 (V): H 9.085 9.085 8.589 0.496 RESID 95 (T): N 121.170 121.170 120.683 0.487 RESID 95 (T): HA 4.384 4.384 4.584 -0.200 RESID 95 (T): CA 60.953 60.953 60.582 0.371 RESID 95 (T): CB 68.653 68.653 68.424 0.230 RESID 95 (T): H 8.521 8.521 8.253 0.268 RESID 96 (K): N 123.236 123.236 122.220 1.016 RESID 96 (K): HA 4.418 4.418 4.189 0.229 RESID 96 (K): CA 56.418 56.418 57.215 -0.797 RESID 96 (K): CB 35.690 35.690 33.326 2.364 RESID 96 (K): H 7.912 7.912 8.287 -0.375 RESID 97 (E): N 125.835 125.835 120.127 5.708 RESID 97 (E): HA 4.151 4.151 4.134 0.017 RESID 97 (E): CA 56.412 56.412 56.543 -0.131 RESID 97 (E): CB 29.948 29.948 29.551 0.397 RESID 97 (E): H 8.665 8.665 8.064 0.601 RESID 98 (V): N 122.204 122.204 124.282 -2.078 RESID 98 (V): HA 3.915 3.915 4.170 -0.255 RESID 98 (V): CA 60.208 60.208 62.662 -2.454 RESID 98 (V): CB 33.692 33.692 32.278 1.414 RESID 98 (V): H 8.339 8.339 8.378 -0.039 RESID 99 (I): N 127.874 127.874 129.409 -1.535 RESID 99 (I): HA 4.197 4.197 3.942 0.255 RESID 99 (I): CA 60.606 60.606 62.295 -1.689 RESID 99 (I): CB 39.186 39.186 38.510 0.676 RESID 99 (I): H 8.608 8.608 7.826 0.782 RESID 100 (N): N 123.343 123.343 124.727 -1.384 RESID 100 (N): HA 4.914 4.914 4.780 0.134 RESID 100 (N): CA 53.704 53.704 51.815 1.889 RESID 100 (N): CB 37.731 37.731 39.971 -2.240 RESID 100 (N): H 8.446 8.446 8.322 0.124 RESID 101 (Q): N 120.980 120.980 122.312 -1.332 RESID 101 (Q): HA 4.325 4.325 4.283 0.042 RESID 101 (Q): CA 54.659 54.659 55.965 -1.306 RESID 101 (Q): CB 31.616 31.616 28.720 2.896 RESID 101 (Q): H 8.254 8.254 8.654 -0.400 RESID 102 (V): N 127.057 127.057 127.728 -0.671 RESID 102 (V): HA 4.965 4.965 4.087 0.878 RESID 102 (V): CA 60.264 60.264 62.143 -1.879 RESID 102 (V): CB 33.626 33.626 32.209 1.417 RESID 102 (V): H 8.742 8.742 8.951 -0.209 RESID 103 (V): N 127.794 127.794 127.676 0.118 RESID 103 (V): HA 4.812 4.812 5.003 -0.191 RESID 103 (V): CA 58.547 58.547 60.197 -1.650 RESID 103 (V): CB 35.718 35.718 35.673 0.045 RESID 103 (V): H 9.160 9.160 8.334 0.826 RESID 104 (E): N 125.160 125.160 128.827 -3.667 RESID 104 (E): HA 5.513 5.513 4.608 0.905 RESID 104 (E): CA 53.721 53.721 54.949 -1.228 RESID 104 (E): CB 32.383 32.383 30.537 1.846 RESID 104 (E): H 9.085 9.085 8.134 0.951 RESID 105 (V): N 117.602 117.602 126.150 -8.548 RESID 105 (V): HA 5.241 5.241 4.729 0.512 RESID 105 (V): CA 57.055 57.055 61.052 -3.997 RESID 105 (V): CB 35.204 35.204 32.125 3.079 RESID 105 (V): H 8.536 8.536 8.106 0.430 RESID 106 (G): N 111.023 111.023 116.368 -5.345 RESID 106 (G): CA 46.117 46.117 44.653 1.464 RESID 106 (G): H 8.635 8.635 8.212 0.423 RESID 107 (A): N 127.369 127.369 126.928 0.441 RESID 107 (A): HA 4.515 4.515 4.295 0.220 RESID 107 (A): CA 50.477 50.477 50.504 -0.027 RESID 107 (A): CB 19.924 19.924 17.644 2.280 RESID 107 (A): H 7.929 7.929 8.125 -0.196 RESID 108 (P): HA 4.494 4.494 4.588 -0.094 RESID 108 (P): CA 61.698 61.698 62.508 -0.810 RESID 108 (P): CB 31.900 31.900 32.348 -0.448 RESID 109 (V): N 119.821 119.821 118.408 1.413 RESID 109 (V): HA 4.092 4.092 4.327 -0.235 RESID 109 (V): CA 60.949 60.949 61.021 -0.072 RESID 109 (V): CB 32.389 32.389 33.993 -1.604 RESID 109 (V): H 8.303 8.303 8.004 0.299 RESID 110 (T): N 118.171 118.171 122.148 -3.977 RESID 110 (T): HA 4.338 4.338 4.405 -0.067 RESID 110 (T): CA 59.028 59.028 62.319 -3.291 RESID 110 (T): CB 67.676 67.676 68.840 -1.164 RESID 110 (T): H 8.209 8.209 8.407 -0.198 N HA C CA CB H RESID 10 (S): ----- 0.240 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -1.340 -1.163 ----- RESID 12 (G): 1.296 ----- ----- 0.624 ----- 0.112 RESID 13 (L): -2.261 -0.388 ----- 2.015 -1.744 0.163 RESID 14 (V): -0.470 ----- ----- ----- ----- -0.348 RESID 16 (R): 3.647 -0.145 ----- -0.048 -1.383 0.704 RESID 20 (M): ----- -0.048 ----- -0.513 -1.013 ----- RESID 21 (S): 1.369 -0.101 ----- -1.568 -1.550 -0.036 RESID 22 (L): 1.569 -0.216 ----- -0.063 -1.383 0.711 RESID 23 (D): -1.056 0.207 ----- -0.737 0.703 -0.294 RESID 24 (E): 5.209 0.550 ----- -0.418 1.831 -0.160 RESID 25 (N): 0.981 0.070 ----- -0.986 0.349 0.213 RESID 26 (E): 1.505 -0.163 ----- 0.643 -0.179 0.187 RESID 27 (V): 1.189 -0.025 ----- -0.614 1.221 -0.118 RESID 28 (A): -3.904 -0.124 ----- 0.124 1.093 -0.131 RESID 29 (A): -2.556 -0.318 ----- 0.173 0.893 -0.027 RESID 30 (N): -2.455 -0.173 ----- -1.648 -0.161 -0.393 RESID 31 (V): 6.404 -0.078 ----- -1.432 -0.779 0.346 RESID 32 (E): 2.253 0.258 ----- -0.478 1.118 -0.080 RESID 33 (T): 1.407 -0.102 ----- -2.476 -1.025 0.148 RESID 34 (R): -1.722 0.136 ----- -2.046 -0.639 0.118 RESID 35 (P): ----- 0.263 ----- -1.517 0.039 ----- RESID 36 (E): 4.581 -0.008 ----- -0.385 -0.771 0.503 RESID 37 (L): 2.200 0.565 ----- -0.115 -0.366 -0.168 RESID 38 (I): 0.317 0.106 ----- -1.451 1.629 0.465 RESID 39 (T): 1.208 0.272 ----- -2.969 -0.823 -0.117 RESID 40 (R): -0.608 0.069 ----- 0.038 1.513 -0.419 RESID 41 (T): -2.338 0.311 ----- -2.219 0.621 0.143 RESID 42 (E): -5.395 0.196 ----- 0.042 1.917 -0.042 RESID 43 (E): -1.039 0.439 ----- -0.498 3.285 0.057 RESID 44 (I): -2.686 0.013 ----- -2.596 2.214 -0.129 RESID 45 (P): ----- -0.427 ----- -0.268 0.038 ----- RESID 46 (F): -4.765 0.148 ----- -1.319 1.900 -1.329 RESID 47 (E): 0.130 0.318 ----- -0.569 0.166 -0.425 RESID 48 (V): -3.653 0.481 ----- -1.454 0.164 0.269 RESID 49 (I): 2.938 -0.245 ----- -0.406 -0.644 1.500 RESID 50 (K): 3.401 0.621 ----- -0.486 1.186 0.126 RESID 51 (K): 0.698 0.027 ----- -0.523 0.549 0.839 RESID 52 (E): 3.823 -0.236 ----- 0.274 0.908 0.323 RESID 53 (N): -2.771 0.140 ----- -0.672 0.953 0.464 RESID 54 (P): ----- 0.168 ----- -1.513 0.502 ----- RESID 55 (N): -0.847 -0.106 ----- 0.550 0.425 0.082 RESID 56 (L): 0.765 -0.083 ----- 0.790 -1.212 -0.130 RESID 57 (P): ----- -0.217 ----- -0.938 0.968 ----- RESID 58 (A): 2.127 -0.099 ----- 0.793 1.099 0.521 RESID 59 (G): 1.640 ----- ----- -0.262 ----- 0.243 RESID 60 (Q): 2.613 -0.329 ----- 1.278 -1.437 0.010 RESID 61 (E): 2.709 0.376 ----- -0.241 -1.098 -0.129 RESID 62 (N): 2.153 0.180 ----- -0.834 0.204 0.644 RESID 63 (I): 2.550 -0.345 ----- 1.567 1.684 0.342 RESID 64 (I): 1.208 0.123 ----- -1.328 0.057 0.071 RESID 65 (T): 2.428 -0.068 ----- -1.056 1.187 0.142 RESID 66 (A): 2.056 -0.166 ----- -1.126 0.164 0.357 RESID 67 (G): 0.049 ----- ----- 0.074 ----- 0.513 RESID 68 (V): 1.982 -0.130 ----- -0.000 -1.050 0.917 RESID 69 (K): -0.241 -0.005 ----- 0.319 1.984 -0.033 RESID 70 (G): -4.414 ----- ----- -0.709 ----- 0.687 RESID 71 (E): 3.394 0.378 ----- -0.304 4.293 1.221 RESID 72 (R): 0.168 0.072 ----- -0.626 1.261 1.106 RESID 73 (T): -0.227 -0.065 ----- -3.195 -1.126 0.638 RESID 74 (H): 1.261 0.225 ----- -0.401 0.804 -0.110 RESID 75 (Y): -1.007 -0.059 ----- 1.706 1.704 0.830 RESID 76 (I): 1.842 0.500 ----- -1.338 1.506 0.657 RESID 77 (S): 3.217 0.366 ----- -0.650 -0.835 1.000 RESID 78 (V): 3.755 0.559 ----- -1.484 2.061 1.217 RESID 79 (L): 0.301 0.050 ----- 0.652 1.576 0.609 RESID 80 (T): 3.699 0.363 ----- -0.871 -1.262 0.153 RESID 81 (E): -1.846 0.074 ----- -0.591 1.234 0.432 RESID 82 (N): 3.747 -0.107 ----- 1.007 -0.846 0.640 RESID 83 (G): -1.000 ----- ----- 0.113 ----- 0.190 RESID 84 (K): 1.434 0.161 ----- 0.170 -0.605 -0.062 RESID 85 (T): 1.474 0.557 ----- -0.873 0.455 0.273 RESID 86 (T): 3.264 -0.026 ----- -1.321 0.055 1.001 RESID 87 (E): -1.168 0.517 ----- -0.875 1.930 0.126 RESID 88 (T): -0.893 -0.098 ----- -0.845 1.009 0.818 RESID 89 (V): 4.043 0.144 ----- -1.123 -0.457 0.326 RESID 90 (L): 4.021 -0.384 ----- 0.788 -0.256 1.100 RESID 91 (D): -4.343 0.126 ----- 0.534 0.451 0.069 RESID 92 (S): 0.683 2.395 ----- 0.215 -2.249 0.299 RESID 93 (Q): 2.981 0.143 ----- 1.106 1.482 1.017 RESID 94 (V): 4.007 0.157 ----- 0.380 -0.679 0.496 RESID 95 (T): 0.487 -0.200 ----- 0.371 0.230 0.268 RESID 96 (K): 1.016 0.229 ----- -0.797 2.364 -0.375 RESID 97 (E): 5.708 0.017 ----- -0.131 0.397 0.601 RESID 98 (V): -2.078 -0.255 ----- -2.454 1.414 -0.039 RESID 99 (I): -1.535 0.255 ----- -1.689 0.676 0.782 RESID 100 (N): -1.384 0.134 ----- 1.889 -2.240 0.124 RESID 101 (Q): -1.332 0.042 ----- -1.306 2.896 -0.400 RESID 102 (V): -0.671 0.878 ----- -1.879 1.417 -0.209 RESID 103 (V): 0.118 -0.191 ----- -1.650 0.045 0.826 RESID 104 (E): -3.667 0.905 ----- -1.228 1.846 0.951 RESID 105 (V): -8.548 0.512 ----- -3.997 3.079 0.430 RESID 106 (G): -5.345 ----- ----- 1.464 ----- 0.423 RESID 107 (A): 0.441 0.220 ----- -0.027 2.280 -0.196 RESID 108 (P): ----- -0.094 ----- -0.810 -0.448 ----- RESID 109 (V): 1.413 -0.235 ----- -0.072 -1.604 0.299 RESID 110 (T): -3.977 -0.067 ----- -3.291 -1.164 -0.198 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 90 Average Difference: -0.433 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 101 Average Difference: -0.097 +/- 0.402 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: 1.267 ppm Count: 95 Average Difference: 0.568 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 89 Average Difference: -0.414 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 90 Average Difference: -0.276 +/- 0.465 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 109.854 0.549 RESID 2 (G): H 8.459 8.459 8.338 0.121 RESID 10 (S): HA 4.435 4.435 4.258 0.177 RESID 11 (S): CA 57.649 57.649 57.977 -0.328 RESID 11 (S): CB 62.672 62.672 63.646 -0.974 RESID 12 (G): N 110.471 110.471 115.744 -5.273 RESID 12 (G): CA 45.312 45.312 44.827 0.485 RESID 12 (G): H 8.365 8.365 8.641 -0.276 RESID 13 (L): N 121.432 121.432 121.163 0.269 RESID 13 (L): HA 4.327 4.327 4.592 -0.265 RESID 13 (L): CA 55.573 55.573 54.076 1.497 RESID 13 (L): CB 42.428 42.428 44.278 -1.850 RESID 13 (L): H 8.024 8.024 8.064 -0.040 RESID 14 (V): N 122.309 122.309 119.429 2.880 RESID 14 (V): H 8.062 8.062 8.275 -0.213 RESID 16 (R): N 121.951 121.951 119.637 2.314 RESID 16 (R): HA 4.312 4.312 4.120 0.192 RESID 16 (R): CA 56.102 56.102 56.640 -0.538 RESID 16 (R): CB 30.891 30.891 29.394 1.497 RESID 16 (R): H 8.465 8.465 8.348 0.117 RESID 20 (M): HA 4.435 4.435 4.461 -0.026 RESID 20 (M): CA 55.500 55.500 55.559 -0.059 RESID 20 (M): CB 32.070 32.070 32.605 -0.535 RESID 21 (S): N 117.005 117.005 113.899 3.106 RESID 21 (S): HA 4.435 4.435 4.628 -0.193 RESID 21 (S): CA 57.066 57.066 57.707 -0.641 RESID 21 (S): CB 62.566 62.566 65.488 -2.922 RESID 21 (S): H 8.332 8.332 7.809 0.523 RESID 22 (L): N 124.083 124.083 120.182 3.901 RESID 22 (L): HA 4.348 4.348 4.702 -0.354 RESID 22 (L): CA 55.471 55.471 55.917 -0.446 RESID 22 (L): CB 42.322 42.322 42.614 -0.292 RESID 22 (L): H 8.340 8.340 8.380 -0.040 RESID 23 (D): N 120.867 120.867 117.783 3.084 RESID 23 (D): HA 4.566 4.566 4.731 -0.165 RESID 23 (D): CA 54.687 54.687 53.744 0.943 RESID 23 (D): CB 41.553 41.553 41.270 0.283 RESID 23 (D): H 8.312 8.312 7.821 0.491 RESID 24 (E): N 121.470 121.470 118.327 3.143 RESID 24 (E): HA 4.566 4.566 4.559 0.007 RESID 24 (E): CA 56.921 56.921 55.999 0.922 RESID 24 (E): CB 30.015 30.015 33.016 -3.001 RESID 24 (E): H 8.411 8.411 8.462 -0.051 RESID 25 (N): N 118.582 118.582 119.203 -0.621 RESID 25 (N): HA 4.707 4.707 4.752 -0.045 RESID 25 (N): CA 53.593 53.593 53.109 0.484 RESID 25 (N): CB 39.188 39.188 38.971 0.217 RESID 25 (N): H 8.436 8.436 8.395 0.041 RESID 26 (E): N 121.262 121.262 119.396 1.866 RESID 26 (E): HA 4.247 4.247 4.592 -0.345 RESID 26 (E): CA 56.310 56.310 55.395 0.915 RESID 26 (E): CB 30.342 30.342 31.578 -1.236 RESID 26 (E): H 8.196 8.196 7.724 0.472 RESID 27 (V): N 121.381 121.381 120.863 0.518 RESID 27 (V): HA 4.036 4.036 3.551 0.485 RESID 27 (V): CA 62.396 62.396 63.627 -1.231 RESID 27 (V): CB 32.770 32.770 31.356 1.414 RESID 27 (V): H 8.092 8.092 8.642 -0.550 RESID 28 (A): N 127.549 127.549 123.956 3.593 RESID 28 (A): HA 4.300 4.300 3.956 0.344 RESID 28 (A): CA 52.388 52.388 52.651 -0.264 RESID 28 (A): CB 20.383 20.383 18.497 1.885 RESID 28 (A): H 8.280 8.280 8.135 0.145 RESID 29 (A): N 122.963 122.963 122.744 0.219 RESID 29 (A): HA 4.257 4.257 3.955 0.302 RESID 29 (A): CA 52.737 52.737 52.170 0.567 RESID 29 (A): CB 20.585 20.585 18.419 2.166 RESID 29 (A): H 8.182 8.182 8.634 -0.452 RESID 30 (N): N 117.863 117.863 118.390 -0.527 RESID 30 (N): HA 4.697 4.697 4.426 0.271 RESID 30 (N): CA 53.107 53.107 53.857 -0.750 RESID 30 (N): CB 38.876 38.876 39.157 -0.281 RESID 30 (N): H 8.323 8.323 8.481 -0.158 RESID 31 (V): N 120.074 120.074 116.658 3.416 RESID 31 (V): HA 4.131 4.131 4.510 -0.379 RESID 31 (V): CA 60.983 60.983 61.097 -0.114 RESID 31 (V): CB 32.827 32.827 33.496 -0.669 RESID 31 (V): H 8.041 8.041 8.104 -0.063 RESID 32 (E): N 124.378 124.378 119.680 4.698 RESID 32 (E): HA 4.339 4.339 4.655 -0.316 RESID 32 (E): CA 56.728 56.728 55.463 1.265 RESID 32 (E): CB 30.439 30.439 31.876 -1.437 RESID 32 (E): H 8.487 8.487 8.436 0.051 RESID 33 (T): N 116.772 116.772 115.732 1.040 RESID 33 (T): HA 4.312 4.312 4.413 -0.101 RESID 33 (T): CA 60.472 60.472 62.220 -1.748 RESID 33 (T): CB 68.412 68.412 69.451 -1.038 RESID 33 (T): H 8.224 8.224 8.547 -0.323 RESID 34 (R): N 124.955 124.955 119.511 5.444 RESID 34 (R): HA 4.732 4.732 4.130 0.602 RESID 34 (R): CA 53.635 53.635 55.820 -2.185 RESID 34 (R): CB 30.581 30.581 28.543 2.038 RESID 34 (R): H 8.438 8.438 8.395 0.043 RESID 35 (P): HA 4.667 4.667 4.375 0.292 RESID 35 (P): CA 61.995 61.995 64.120 -2.125 RESID 35 (P): CB 32.459 32.459 32.300 0.159 RESID 36 (E): N 121.398 121.398 118.119 3.279 RESID 36 (E): HA 4.509 4.509 4.616 -0.107 RESID 36 (E): CA 55.563 55.563 56.143 -0.580 RESID 36 (E): CB 31.628 31.628 31.655 -0.027 RESID 36 (E): H 8.663 8.663 8.500 0.163 RESID 37 (L): N 125.233 125.233 125.783 -0.550 RESID 37 (L): HA 5.240 5.240 4.464 0.776 RESID 37 (L): CA 54.120 54.120 55.016 -0.896 RESID 37 (L): CB 42.407 42.407 41.731 0.676 RESID 37 (L): H 8.352 8.352 8.618 -0.266 RESID 38 (I): N 121.904 121.904 122.000 -0.096 RESID 38 (I): HA 4.775 4.775 4.751 0.024 RESID 38 (I): CA 58.065 58.065 59.675 -1.610 RESID 38 (I): CB 41.790 41.790 39.486 2.304 RESID 38 (I): H 9.224 9.224 8.347 0.877 RESID 39 (T): N 111.692 111.692 110.295 1.397 RESID 39 (T): HA 5.443 5.443 5.184 0.259 RESID 39 (T): CA 57.825 57.825 60.955 -3.130 RESID 39 (T): CB 70.337 70.337 71.147 -0.810 RESID 39 (T): H 8.077 8.077 8.142 -0.065 RESID 40 (R): N 121.666 121.666 121.587 0.079 RESID 40 (R): HA 4.707 4.707 4.857 -0.150 RESID 40 (R): CA 55.674 55.674 55.231 0.443 RESID 40 (R): CB 34.932 34.932 33.725 1.207 RESID 40 (R): H 8.558 8.558 9.133 -0.575 RESID 41 (T): N 115.335 115.335 112.670 2.665 RESID 41 (T): HA 5.345 5.345 5.330 0.015 RESID 41 (T): CA 59.028 59.028 61.139 -2.111 RESID 41 (T): CB 70.332 70.332 71.778 -1.446 RESID 41 (T): H 8.532 8.532 8.258 0.274 RESID 42 (E): N 122.278 122.278 125.047 -2.769 RESID 42 (E): HA 4.705 4.705 4.448 0.257 RESID 42 (E): CA 54.318 54.318 54.438 -0.120 RESID 42 (E): CB 33.984 33.984 31.069 2.915 RESID 42 (E): H 9.049 9.049 8.953 0.096 RESID 43 (E): N 122.782 122.782 123.185 -0.403 RESID 43 (E): HA 4.659 4.659 4.226 0.433 RESID 43 (E): CA 56.074 56.074 56.784 -0.710 RESID 43 (E): CB 31.559 31.559 28.671 2.888 RESID 43 (E): H 8.722 8.722 8.595 0.127 RESID 44 (I): N 123.255 123.255 127.155 -3.900 RESID 44 (I): HA 4.557 4.557 4.472 0.085 RESID 44 (I): CA 55.622 55.622 58.147 -2.525 RESID 44 (I): CB 40.902 40.902 38.925 1.977 RESID 44 (I): H 7.740 7.740 7.759 -0.019 RESID 45 (P): HA 4.177 4.177 4.551 -0.374 RESID 45 (P): CA 61.978 61.978 62.335 -0.357 RESID 45 (P): CB 32.314 32.314 32.305 0.009 RESID 46 (F): N 114.670 114.670 118.212 -3.542 RESID 46 (F): HA 4.913 4.913 4.682 0.231 RESID 46 (F): CA 54.749 54.749 56.571 -1.822 RESID 46 (F): CB 42.057 42.057 40.490 1.567 RESID 46 (F): H 6.912 6.912 8.016 -1.104 RESID 47 (E): N 120.217 120.217 120.792 -0.575 RESID 47 (E): HA 4.600 4.600 4.421 0.179 RESID 47 (E): CA 54.771 54.771 55.829 -1.058 RESID 47 (E): CB 32.338 32.338 32.391 -0.053 RESID 47 (E): H 8.271 8.271 8.691 -0.420 RESID 48 (V): N 121.331 121.331 123.583 -2.252 RESID 48 (V): HA 4.734 4.734 4.271 0.463 RESID 48 (V): CA 61.472 61.472 62.469 -0.997 RESID 48 (V): CB 32.699 32.699 32.250 0.449 RESID 48 (V): H 8.625 8.625 8.381 0.244 RESID 49 (I): N 132.310 132.310 124.343 7.967 RESID 49 (I): HA 4.205 4.205 4.476 -0.271 RESID 49 (I): CA 58.886 58.886 58.337 0.549 RESID 49 (I): CB 39.037 39.037 40.475 -1.438 RESID 49 (I): H 9.505 9.505 7.918 1.587 RESID 50 (K): N 125.764 125.764 122.896 2.868 RESID 50 (K): HA 5.284 5.284 4.439 0.845 RESID 50 (K): CA 54.802 54.802 55.691 -0.889 RESID 50 (K): CB 34.186 34.186 32.453 1.733 RESID 50 (K): H 8.507 8.507 8.318 0.189 RESID 51 (K): N 124.935 124.935 125.836 -0.901 RESID 51 (K): HA 4.608 4.608 4.472 0.136 RESID 51 (K): CA 54.006 54.006 55.548 -1.542 RESID 51 (K): CB 34.756 34.756 35.206 -0.450 RESID 51 (K): H 9.066 9.066 8.194 0.872 RESID 52 (E): N 124.186 124.186 122.989 1.197 RESID 52 (E): HA 4.621 4.621 5.197 -0.576 RESID 52 (E): CA 55.931 55.931 55.595 0.336 RESID 52 (E): CB 31.036 31.036 31.463 -0.427 RESID 52 (E): H 8.777 8.777 8.571 0.206 RESID 53 (N): N 121.687 121.687 123.723 -2.036 RESID 53 (N): HA 5.240 5.240 5.267 -0.027 RESID 53 (N): CA 49.409 49.409 49.493 -0.084 RESID 53 (N): CB 40.473 40.473 40.374 0.099 RESID 53 (N): H 8.890 8.890 8.765 0.125 RESID 54 (P): HA 4.587 4.587 4.539 0.048 RESID 54 (P): CA 62.650 62.650 63.952 -1.302 RESID 54 (P): CB 32.219 32.219 32.092 0.127 RESID 55 (N): N 115.629 115.629 116.854 -1.225 RESID 55 (N): HA 4.695 4.695 4.481 0.214 RESID 55 (N): CA 53.685 53.685 54.729 -1.044 RESID 55 (N): CB 39.137 39.137 37.977 1.161 RESID 55 (N): H 8.422 8.422 8.439 -0.017 RESID 56 (L): N 121.277 121.277 119.328 1.949 RESID 56 (L): HA 4.686 4.686 4.305 0.381 RESID 56 (L): CA 52.145 52.145 54.217 -2.072 RESID 56 (L): CB 42.456 42.456 41.884 0.572 RESID 56 (L): H 7.278 7.278 7.560 -0.282 RESID 57 (P): HA 4.298 4.298 4.420 -0.122 RESID 57 (P): CA 61.332 61.332 62.555 -1.223 RESID 57 (P): CB 32.232 32.232 31.174 1.058 RESID 58 (A): N 123.896 123.896 119.979 3.917 RESID 58 (A): HA 3.892 3.892 3.929 -0.037 RESID 58 (A): CA 53.559 53.559 52.498 1.061 RESID 58 (A): CB 19.480 19.480 18.563 0.917 RESID 58 (A): H 8.263 8.263 7.489 0.774 RESID 59 (G): N 110.843 110.843 108.891 1.952 RESID 59 (G): CA 45.339 45.339 45.348 -0.009 RESID 59 (G): H 8.755 8.755 8.272 0.483 RESID 60 (Q): N 121.444 121.444 121.606 -0.162 RESID 60 (Q): HA 4.251 4.251 4.271 -0.020 RESID 60 (Q): CA 56.080 56.080 56.164 -0.084 RESID 60 (Q): CB 29.876 29.876 29.356 0.520 RESID 60 (Q): H 7.877 7.877 8.064 -0.187 RESID 61 (E): N 123.364 123.364 125.640 -2.276 RESID 61 (E): HA 5.241 5.241 4.379 0.862 RESID 61 (E): CA 55.012 55.012 55.797 -0.785 RESID 61 (E): CB 32.368 32.368 31.838 0.530 RESID 61 (E): H 8.419 8.419 8.474 -0.055 RESID 62 (N): N 121.499 121.499 120.515 0.984 RESID 62 (N): HA 5.078 5.078 4.841 0.237 RESID 62 (N): CA 51.617 51.617 52.684 -1.067 RESID 62 (N): CB 40.999 40.999 40.306 0.693 RESID 62 (N): H 9.164 9.164 8.495 0.669 RESID 63 (I): N 125.976 125.976 126.823 -0.847 RESID 63 (I): HA 3.979 3.979 4.868 -0.889 RESID 63 (I): CA 61.650 61.650 61.357 0.293 RESID 63 (I): CB 37.404 37.404 38.889 -1.485 RESID 63 (I): H 9.032 9.032 8.640 0.392 RESID 64 (I): N 130.073 130.073 126.232 3.841 RESID 64 (I): HA 4.139 4.139 4.367 -0.228 RESID 64 (I): CA 60.699 60.699 61.032 -0.333 RESID 64 (I): CB 38.029 38.029 38.817 -0.788 RESID 64 (I): H 8.876 8.876 9.151 -0.275 RESID 65 (T): N 116.771 116.771 116.430 0.341 RESID 65 (T): HA 4.349 4.349 4.430 -0.081 RESID 65 (T): CA 60.066 60.066 61.475 -1.409 RESID 65 (T): CB 71.059 71.059 70.905 0.154 RESID 65 (T): H 7.699 7.699 7.438 0.261 RESID 66 (A): N 130.117 130.117 129.124 0.993 RESID 66 (A): HA 3.928 3.928 4.068 -0.140 RESID 66 (A): CA 51.617 51.617 52.600 -0.983 RESID 66 (A): CB 19.653 19.653 19.243 0.410 RESID 66 (A): H 8.579 8.579 8.328 0.251 RESID 67 (G): N 107.619 107.619 110.923 -3.304 RESID 67 (G): CA 43.606 43.606 44.106 -0.500 RESID 67 (G): H 8.387 8.387 8.126 0.261 RESID 68 (V): N 123.776 123.776 124.120 -0.344 RESID 68 (V): HA 4.124 4.124 4.208 -0.084 RESID 68 (V): CA 60.443 60.443 60.357 0.086 RESID 68 (V): CB 34.972 34.972 35.708 -0.736 RESID 68 (V): H 8.966 8.966 8.210 0.756 RESID 69 (K): N 125.803 125.803 126.038 -0.235 RESID 69 (K): HA 4.448 4.448 4.362 0.086 RESID 69 (K): CA 57.012 57.012 57.273 -0.261 RESID 69 (K): CB 33.410 33.410 31.613 1.797 RESID 69 (K): H 8.799 8.799 8.802 -0.003 RESID 70 (G): N 108.188 108.188 113.962 -5.774 RESID 70 (G): CA 43.549 43.549 44.872 -1.323 RESID 70 (G): H 8.858 8.858 8.251 0.607 RESID 71 (E): N 123.030 123.030 120.033 2.997 RESID 71 (E): HA 5.059 5.059 4.644 0.415 RESID 71 (E): CA 56.146 56.146 56.428 -0.282 RESID 71 (E): CB 36.142 36.142 31.750 4.392 RESID 71 (E): H 9.538 9.538 8.290 1.248 RESID 72 (R): N 126.426 126.426 126.403 0.023 RESID 72 (R): HA 5.059 5.059 4.974 0.085 RESID 72 (R): CA 54.001 54.001 54.715 -0.714 RESID 72 (R): CB 33.500 33.500 32.160 1.340 RESID 72 (R): H 9.191 9.191 8.052 1.139 RESID 73 (T): N 120.983 120.983 121.504 -0.521 RESID 73 (T): HA 4.522 4.522 4.966 -0.444 RESID 73 (T): CA 60.953 60.953 64.258 -3.305 RESID 73 (T): CB 68.412 68.412 69.872 -1.460 RESID 73 (T): H 9.249 9.249 8.550 0.699 RESID 74 (H): N 125.685 125.685 124.355 1.330 RESID 74 (H): HA 5.153 5.153 4.912 0.241 RESID 74 (H): CA 54.487 54.487 55.096 -0.609 RESID 74 (H): CB 32.997 32.997 32.345 0.652 RESID 74 (H): H 9.056 9.056 9.364 -0.308 RESID 75 (Y): N 123.688 123.688 125.081 -1.393 RESID 75 (Y): HA 4.868 4.868 4.898 -0.030 RESID 75 (Y): CA 56.499 56.499 54.225 2.274 RESID 75 (Y): CB 38.425 38.425 36.651 1.774 RESID 75 (Y): H 8.945 8.945 8.274 0.671 RESID 76 (I): N 125.717 125.717 123.778 1.939 RESID 76 (I): HA 4.800 4.800 4.400 0.400 RESID 76 (I): CA 58.787 58.787 60.122 -1.335 RESID 76 (I): CB 42.034 42.034 39.806 2.228 RESID 76 (I): H 9.079 9.079 8.489 0.590 RESID 77 (S): N 120.473 120.473 117.248 3.225 RESID 77 (S): HA 5.183 5.183 4.800 0.383 RESID 77 (S): CA 55.930 55.930 56.900 -0.970 RESID 77 (S): CB 63.118 63.118 64.196 -1.078 RESID 77 (S): H 9.047 9.047 8.030 1.017 RESID 78 (V): N 128.488 128.488 129.454 -0.966 RESID 78 (V): HA 4.729 4.729 4.350 0.379 RESID 78 (V): CA 60.517 60.517 61.802 -1.285 RESID 78 (V): CB 33.685 33.685 30.970 2.715 RESID 78 (V): H 9.301 9.301 8.146 1.155 RESID 79 (L): N 129.698 129.698 129.076 0.622 RESID 79 (L): HA 4.783 4.783 4.676 0.107 RESID 79 (L): CA 53.873 53.873 53.035 0.838 RESID 79 (L): CB 45.605 45.605 44.526 1.079 RESID 79 (L): H 8.553 8.553 7.915 0.638 RESID 80 (T): N 123.276 123.276 116.030 7.246 RESID 80 (T): HA 5.096 5.096 4.753 0.343 RESID 80 (T): CA 60.231 60.231 60.939 -0.708 RESID 80 (T): CB 68.171 68.171 68.321 -0.150 RESID 80 (T): H 8.754 8.754 8.587 0.167 RESID 81 (E): N 125.405 125.405 127.046 -1.641 RESID 81 (E): HA 4.530 4.530 4.335 0.195 RESID 81 (E): CA 55.372 55.372 55.671 -0.299 RESID 81 (E): CB 32.374 32.374 29.930 2.444 RESID 81 (E): H 8.615 8.615 8.837 -0.222 RESID 82 (N): N 124.375 124.375 123.737 0.638 RESID 82 (N): HA 4.360 4.360 4.478 -0.117 RESID 82 (N): CA 54.328 54.328 53.565 0.763 RESID 82 (N): CB 37.432 37.432 37.329 0.103 RESID 82 (N): H 9.559 9.559 8.998 0.561 RESID 83 (G): N 103.733 103.733 104.021 -0.288 RESID 83 (G): CA 45.359 45.359 45.190 0.169 RESID 83 (G): H 8.626 8.626 8.237 0.389 RESID 84 (K): N 121.407 121.407 119.145 2.262 RESID 84 (K): HA 4.698 4.698 4.576 0.122 RESID 84 (K): CA 55.182 55.182 54.951 0.231 RESID 84 (K): CB 34.807 34.807 35.115 -0.308 RESID 84 (K): H 7.813 7.813 7.914 -0.101 RESID 85 (T): N 121.799 121.799 117.188 4.611 RESID 85 (T): HA 5.194 5.194 5.404 -0.210 RESID 85 (T): CA 60.472 60.472 60.782 -0.310 RESID 85 (T): CB 69.134 69.134 69.317 -0.183 RESID 85 (T): H 8.796 8.796 8.389 0.407 RESID 86 (T): N 122.071 122.071 121.938 0.133 RESID 86 (T): HA 4.535 4.535 4.617 -0.082 RESID 86 (T): CA 59.990 59.990 61.217 -1.227 RESID 86 (T): CB 69.856 69.856 70.760 -0.904 RESID 86 (T): H 9.134 9.134 8.117 1.017 RESID 87 (E): N 126.429 126.429 123.814 2.615 RESID 87 (E): HA 5.030 5.030 4.591 0.439 RESID 87 (E): CA 55.029 55.029 54.914 0.115 RESID 87 (E): CB 31.746 31.746 29.739 2.006 RESID 87 (E): H 8.905 8.905 8.613 0.292 RESID 88 (T): N 120.353 120.353 119.863 0.490 RESID 88 (T): HA 4.450 4.450 4.568 -0.118 RESID 88 (T): CA 60.472 60.472 61.449 -0.977 RESID 88 (T): CB 70.646 70.646 70.899 -0.253 RESID 88 (T): H 9.016 9.016 8.411 0.605 RESID 89 (V): N 128.484 128.484 127.743 0.741 RESID 89 (V): HA 3.978 3.978 3.760 0.218 RESID 89 (V): CA 62.471 62.471 64.594 -2.123 RESID 89 (V): CB 31.216 31.216 31.375 -0.159 RESID 89 (V): H 9.054 9.054 8.878 0.176 RESID 90 (L): N 130.587 130.587 128.721 1.866 RESID 90 (L): HA 4.325 4.325 4.561 -0.236 RESID 90 (L): CA 56.129 56.129 55.097 1.032 RESID 90 (L): CB 42.958 42.958 43.110 -0.152 RESID 90 (L): H 9.426 9.426 8.366 1.060 RESID 91 (D): N 114.928 114.928 118.838 -3.910 RESID 91 (D): HA 4.846 4.846 4.827 0.019 RESID 91 (D): CA 53.688 53.688 53.276 0.412 RESID 91 (D): CB 43.521 43.521 43.602 -0.081 RESID 91 (D): H 7.924 7.924 8.070 -0.146 RESID 92 (S): N 117.203 117.203 115.142 2.061 RESID 92 (S): HA 5.519 5.519 2.958 2.561 RESID 92 (S): CA 56.622 56.622 56.123 0.499 RESID 92 (S): CB 63.359 63.359 64.821 -1.462 RESID 92 (S): H 8.376 8.376 8.040 0.336 RESID 93 (Q): N 122.058 122.058 118.255 3.803 RESID 93 (Q): HA 4.731 4.731 4.507 0.224 RESID 93 (Q): CA 54.781 54.781 53.939 0.842 RESID 93 (Q): CB 33.312 33.312 32.837 0.475 RESID 93 (Q): H 9.005 9.005 8.243 0.762 RESID 94 (V): N 125.231 125.231 121.427 3.804 RESID 94 (V): HA 4.233 4.233 4.192 0.041 RESID 94 (V): CA 63.282 63.282 62.208 1.074 RESID 94 (V): CB 30.906 30.906 31.835 -0.930 RESID 94 (V): H 9.085 9.085 8.571 0.514 RESID 95 (T): N 121.170 121.170 121.786 -0.616 RESID 95 (T): HA 4.384 4.384 4.620 -0.236 RESID 95 (T): CA 60.953 60.953 61.093 -0.140 RESID 95 (T): CB 68.653 68.653 68.537 0.116 RESID 95 (T): H 8.521 8.521 8.280 0.241 RESID 96 (K): N 123.236 123.236 122.697 0.539 RESID 96 (K): HA 4.418 4.418 4.209 0.209 RESID 96 (K): CA 56.418 56.418 57.201 -0.783 RESID 96 (K): CB 35.690 35.690 33.543 2.147 RESID 96 (K): H 7.912 7.912 8.296 -0.384 RESID 97 (E): N 125.835 125.835 118.774 7.061 RESID 97 (E): HA 4.151 4.151 4.062 0.089 RESID 97 (E): CA 56.412 56.412 56.620 -0.208 RESID 97 (E): CB 29.948 29.948 28.962 0.986 RESID 97 (E): H 8.665 8.665 8.238 0.427 RESID 98 (V): N 122.204 122.204 122.730 -0.526 RESID 98 (V): HA 3.915 3.915 4.174 -0.259 RESID 98 (V): CA 60.208 60.208 62.758 -2.550 RESID 98 (V): CB 33.692 33.692 32.590 1.103 RESID 98 (V): H 8.339 8.339 8.151 0.188 RESID 99 (I): N 127.874 127.874 130.072 -2.198 RESID 99 (I): HA 4.197 4.197 3.939 0.258 RESID 99 (I): CA 60.606 60.606 62.283 -1.677 RESID 99 (I): CB 39.186 39.186 38.222 0.964 RESID 99 (I): H 8.608 8.608 8.027 0.581 RESID 100 (N): N 123.343 123.343 125.852 -2.509 RESID 100 (N): HA 4.914 4.914 4.855 0.059 RESID 100 (N): CA 53.704 53.704 51.892 1.812 RESID 100 (N): CB 37.731 37.731 39.898 -2.167 RESID 100 (N): H 8.446 8.446 8.381 0.065 RESID 101 (Q): N 120.980 120.980 123.292 -2.312 RESID 101 (Q): HA 4.325 4.325 4.320 0.005 RESID 101 (Q): CA 54.659 54.659 56.300 -1.641 RESID 101 (Q): CB 31.616 31.616 28.234 3.382 RESID 101 (Q): H 8.254 8.254 8.713 -0.459 RESID 102 (V): N 127.057 127.057 128.744 -1.687 RESID 102 (V): HA 4.965 4.965 4.055 0.910 RESID 102 (V): CA 60.264 60.264 63.121 -2.857 RESID 102 (V): CB 33.626 33.626 31.368 2.258 RESID 102 (V): H 8.742 8.742 8.673 0.069 RESID 103 (V): N 127.794 127.794 128.303 -0.509 RESID 103 (V): HA 4.812 4.812 4.916 -0.104 RESID 103 (V): CA 58.547 58.547 60.444 -1.897 RESID 103 (V): CB 35.718 35.718 33.569 2.149 RESID 103 (V): H 9.160 9.160 8.055 1.105 RESID 104 (E): N 125.160 125.160 127.322 -2.162 RESID 104 (E): HA 5.513 5.513 4.751 0.762 RESID 104 (E): CA 53.721 53.721 54.785 -1.064 RESID 104 (E): CB 32.383 32.383 31.180 1.203 RESID 104 (E): H 9.085 9.085 8.913 0.172 RESID 105 (V): N 117.602 117.602 125.439 -7.837 RESID 105 (V): HA 5.241 5.241 4.875 0.366 RESID 105 (V): CA 57.055 57.055 59.448 -2.393 RESID 105 (V): CB 35.204 35.204 35.011 0.193 RESID 105 (V): H 8.536 8.536 8.936 -0.400 RESID 106 (G): N 111.023 111.023 112.922 -1.899 RESID 106 (G): CA 46.117 46.117 44.631 1.486 RESID 106 (G): H 8.635 8.635 8.119 0.516 RESID 107 (A): N 127.369 127.369 125.769 1.600 RESID 107 (A): HA 4.515 4.515 4.839 -0.324 RESID 107 (A): CA 50.477 50.477 49.413 1.064 RESID 107 (A): CB 19.924 19.924 19.517 0.407 RESID 107 (A): H 7.929 7.929 7.877 0.052 RESID 108 (P): HA 4.494 4.494 4.394 0.100 RESID 108 (P): CA 61.698 61.698 64.247 -2.549 RESID 108 (P): CB 31.900 31.900 32.154 -0.254 RESID 109 (V): N 119.821 119.821 117.628 2.193 RESID 109 (V): HA 4.092 4.092 4.242 -0.150 RESID 109 (V): CA 60.949 60.949 62.225 -1.276 RESID 109 (V): CB 32.389 32.389 32.748 -0.359 RESID 109 (V): H 8.303 8.303 7.784 0.519 RESID 110 (T): N 118.171 118.171 120.220 -2.049 RESID 110 (T): HA 4.338 4.338 4.667 -0.329 RESID 110 (T): CA 59.028 59.028 61.825 -2.797 RESID 110 (T): CB 67.676 67.676 69.650 -1.974 RESID 110 (T): H 8.209 8.209 8.117 0.092 N HA C CA CB H RESID 10 (S): ----- 0.177 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.328 -0.974 ----- RESID 12 (G): -5.273 ----- ----- 0.485 ----- -0.276 RESID 13 (L): 0.269 -0.265 ----- 1.497 -1.850 -0.040 RESID 14 (V): 2.880 ----- ----- ----- ----- -0.213 RESID 16 (R): 2.314 0.192 ----- -0.538 1.497 0.117 RESID 20 (M): ----- -0.026 ----- -0.059 -0.535 ----- RESID 21 (S): 3.106 -0.193 ----- -0.641 -2.922 0.523 RESID 22 (L): 3.901 -0.354 ----- -0.446 -0.292 -0.040 RESID 23 (D): 3.084 -0.165 ----- 0.943 0.283 0.491 RESID 24 (E): 3.143 0.007 ----- 0.922 -3.001 -0.051 RESID 25 (N): -0.621 -0.045 ----- 0.484 0.217 0.041 RESID 26 (E): 1.866 -0.345 ----- 0.915 -1.236 0.472 RESID 27 (V): 0.518 0.485 ----- -1.231 1.414 -0.550 RESID 28 (A): 3.593 0.344 ----- -0.264 1.885 0.145 RESID 29 (A): 0.219 0.302 ----- 0.567 2.166 -0.452 RESID 30 (N): -0.527 0.271 ----- -0.750 -0.281 -0.158 RESID 31 (V): 3.416 -0.379 ----- -0.114 -0.669 -0.063 RESID 32 (E): 4.698 -0.316 ----- 1.265 -1.437 0.051 RESID 33 (T): 1.040 -0.101 ----- -1.748 -1.038 -0.323 RESID 34 (R): 5.444 0.602 ----- -2.185 2.038 0.043 RESID 35 (P): ----- 0.292 ----- -2.125 0.159 ----- RESID 36 (E): 3.279 -0.107 ----- -0.580 -0.027 0.163 RESID 37 (L): -0.550 0.776 ----- -0.896 0.676 -0.266 RESID 38 (I): -0.096 0.024 ----- -1.610 2.304 0.877 RESID 39 (T): 1.397 0.259 ----- -3.130 -0.810 -0.065 RESID 40 (R): 0.079 -0.150 ----- 0.443 1.207 -0.575 RESID 41 (T): 2.665 0.015 ----- -2.111 -1.446 0.274 RESID 42 (E): -2.769 0.257 ----- -0.120 2.915 0.096 RESID 43 (E): -0.403 0.433 ----- -0.710 2.888 0.127 RESID 44 (I): -3.900 0.085 ----- -2.525 1.977 -0.019 RESID 45 (P): ----- -0.374 ----- -0.357 0.009 ----- RESID 46 (F): -3.542 0.231 ----- -1.822 1.567 -1.104 RESID 47 (E): -0.575 0.179 ----- -1.058 -0.053 -0.420 RESID 48 (V): -2.252 0.463 ----- -0.997 0.449 0.244 RESID 49 (I): 7.967 -0.271 ----- 0.549 -1.438 1.587 RESID 50 (K): 2.868 0.845 ----- -0.889 1.733 0.189 RESID 51 (K): -0.901 0.136 ----- -1.542 -0.450 0.872 RESID 52 (E): 1.197 -0.576 ----- 0.336 -0.427 0.206 RESID 53 (N): -2.036 -0.027 ----- -0.084 0.099 0.125 RESID 54 (P): ----- 0.048 ----- -1.302 0.127 ----- RESID 55 (N): -1.225 0.214 ----- -1.044 1.161 -0.017 RESID 56 (L): 1.949 0.381 ----- -2.072 0.572 -0.282 RESID 57 (P): ----- -0.122 ----- -1.223 1.058 ----- RESID 58 (A): 3.917 -0.037 ----- 1.061 0.917 0.774 RESID 59 (G): 1.952 ----- ----- -0.009 ----- 0.483 RESID 60 (Q): -0.162 -0.020 ----- -0.084 0.520 -0.187 RESID 61 (E): -2.276 0.862 ----- -0.785 0.530 -0.055 RESID 62 (N): 0.984 0.237 ----- -1.067 0.693 0.669 RESID 63 (I): -0.847 -0.889 ----- 0.293 -1.485 0.392 RESID 64 (I): 3.841 -0.228 ----- -0.333 -0.788 -0.275 RESID 65 (T): 0.341 -0.081 ----- -1.409 0.154 0.261 RESID 66 (A): 0.993 -0.140 ----- -0.983 0.410 0.251 RESID 67 (G): -3.304 ----- ----- -0.500 ----- 0.261 RESID 68 (V): -0.344 -0.084 ----- 0.086 -0.736 0.756 RESID 69 (K): -0.235 0.086 ----- -0.261 1.797 -0.003 RESID 70 (G): -5.774 ----- ----- -1.323 ----- 0.607 RESID 71 (E): 2.997 0.415 ----- -0.282 4.392 1.248 RESID 72 (R): 0.023 0.085 ----- -0.714 1.340 1.139 RESID 73 (T): -0.521 -0.444 ----- -3.305 -1.460 0.699 RESID 74 (H): 1.330 0.241 ----- -0.609 0.652 -0.308 RESID 75 (Y): -1.393 -0.030 ----- 2.274 1.774 0.671 RESID 76 (I): 1.939 0.400 ----- -1.335 2.228 0.590 RESID 77 (S): 3.225 0.383 ----- -0.970 -1.078 1.017 RESID 78 (V): -0.966 0.379 ----- -1.285 2.715 1.155 RESID 79 (L): 0.622 0.107 ----- 0.838 1.079 0.638 RESID 80 (T): 7.246 0.343 ----- -0.708 -0.150 0.167 RESID 81 (E): -1.641 0.195 ----- -0.299 2.444 -0.222 RESID 82 (N): 0.638 -0.117 ----- 0.763 0.103 0.561 RESID 83 (G): -0.288 ----- ----- 0.169 ----- 0.389 RESID 84 (K): 2.262 0.122 ----- 0.231 -0.308 -0.101 RESID 85 (T): 4.611 -0.210 ----- -0.310 -0.183 0.407 RESID 86 (T): 0.133 -0.082 ----- -1.227 -0.904 1.017 RESID 87 (E): 2.615 0.439 ----- 0.115 2.006 0.292 RESID 88 (T): 0.490 -0.118 ----- -0.977 -0.253 0.605 RESID 89 (V): 0.741 0.218 ----- -2.123 -0.159 0.176 RESID 90 (L): 1.866 -0.236 ----- 1.032 -0.152 1.060 RESID 91 (D): -3.910 0.019 ----- 0.412 -0.081 -0.146 RESID 92 (S): 2.061 2.561 ----- 0.499 -1.462 0.336 RESID 93 (Q): 3.803 0.224 ----- 0.842 0.475 0.762 RESID 94 (V): 3.804 0.041 ----- 1.074 -0.930 0.514 RESID 95 (T): -0.616 -0.236 ----- -0.140 0.116 0.241 RESID 96 (K): 0.539 0.209 ----- -0.783 2.147 -0.384 RESID 97 (E): 7.061 0.089 ----- -0.208 0.986 0.427 RESID 98 (V): -0.526 -0.259 ----- -2.550 1.103 0.188 RESID 99 (I): -2.198 0.258 ----- -1.677 0.964 0.581 RESID 100 (N): -2.509 0.059 ----- 1.812 -2.167 0.065 RESID 101 (Q): -2.312 0.005 ----- -1.641 3.382 -0.459 RESID 102 (V): -1.687 0.910 ----- -2.857 2.258 0.069 RESID 103 (V): -0.509 -0.104 ----- -1.897 2.149 1.105 RESID 104 (E): -2.162 0.762 ----- -1.064 1.203 0.172 RESID 105 (V): -7.837 0.366 ----- -2.393 0.193 -0.400 RESID 106 (G): -1.899 ----- ----- 1.486 ----- 0.516 RESID 107 (A): 1.600 -0.324 ----- 1.064 0.407 0.052 RESID 108 (P): ----- 0.100 ----- -2.549 -0.254 ----- RESID 109 (V): 2.193 -0.150 ----- -1.276 -0.359 0.519 RESID 110 (T): -2.049 -0.329 ----- -2.797 -1.974 0.092 DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 90 Average Difference: -0.607 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 101 Average Difference: -0.086 +/- 0.438 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: 1.303 ppm Count: 95 Average Difference: 0.577 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 89 Average Difference: -0.379 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 90 Average Difference: -0.236 +/- 0.471 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 109.496 0.907 RESID 2 (G): H 8.459 8.459 8.083 0.376 RESID 10 (S): HA 4.435 4.435 4.215 0.220 RESID 11 (S): CA 57.649 57.649 58.498 -0.850 RESID 11 (S): CB 62.672 62.672 63.070 -0.398 RESID 12 (G): N 110.471 110.471 113.708 -3.237 RESID 12 (G): CA 45.312 45.312 45.631 -0.319 RESID 12 (G): H 8.365 8.365 8.674 -0.309 RESID 13 (L): N 121.432 121.432 118.386 3.046 RESID 13 (L): HA 4.327 4.327 4.131 0.196 RESID 13 (L): CA 55.573 55.573 56.029 -0.456 RESID 13 (L): CB 42.428 42.428 42.117 0.311 RESID 13 (L): H 8.024 8.024 8.220 -0.196 RESID 14 (V): N 122.309 122.309 121.900 0.409 RESID 14 (V): H 8.062 8.062 8.581 -0.519 RESID 16 (R): N 121.951 121.951 121.510 0.441 RESID 16 (R): HA 4.312 4.312 4.372 -0.060 RESID 16 (R): CA 56.102 56.102 55.660 0.443 RESID 16 (R): CB 30.891 30.891 30.584 0.307 RESID 16 (R): H 8.465 8.465 8.773 -0.308 RESID 20 (M): HA 4.435 4.435 4.611 -0.176 RESID 20 (M): CA 55.500 55.500 55.777 -0.277 RESID 20 (M): CB 32.070 32.070 33.369 -1.299 RESID 21 (S): N 117.005 117.005 114.000 3.005 RESID 21 (S): HA 4.435 4.435 4.635 -0.200 RESID 21 (S): CA 57.066 57.066 57.883 -0.817 RESID 21 (S): CB 62.566 62.566 64.246 -1.680 RESID 21 (S): H 8.332 8.332 8.061 0.271 RESID 22 (L): N 124.083 124.083 121.533 2.550 RESID 22 (L): HA 4.348 4.348 4.467 -0.119 RESID 22 (L): CA 55.471 55.471 56.229 -0.758 RESID 22 (L): CB 42.322 42.322 43.786 -1.464 RESID 22 (L): H 8.340 8.340 8.365 -0.025 RESID 23 (D): N 120.867 120.867 120.841 0.026 RESID 23 (D): HA 4.566 4.566 4.603 -0.037 RESID 23 (D): CA 54.687 54.687 53.542 1.145 RESID 23 (D): CB 41.553 41.553 38.589 2.965 RESID 23 (D): H 8.312 8.312 8.485 -0.173 RESID 24 (E): N 121.470 121.470 123.589 -2.119 RESID 24 (E): HA 4.566 4.566 4.383 0.183 RESID 24 (E): CA 56.921 56.921 56.126 0.795 RESID 24 (E): CB 30.015 30.015 29.298 0.717 RESID 24 (E): H 8.411 8.411 8.182 0.229 RESID 25 (N): N 118.582 118.582 121.996 -3.414 RESID 25 (N): HA 4.707 4.707 4.883 -0.176 RESID 25 (N): CA 53.593 53.593 52.908 0.685 RESID 25 (N): CB 39.188 39.188 39.485 -0.297 RESID 25 (N): H 8.436 8.436 8.112 0.324 RESID 26 (E): N 121.262 121.262 119.371 1.891 RESID 26 (E): HA 4.247 4.247 4.536 -0.289 RESID 26 (E): CA 56.310 56.310 57.132 -0.822 RESID 26 (E): CB 30.342 30.342 30.519 -0.177 RESID 26 (E): H 8.196 8.196 8.492 -0.296 RESID 27 (V): N 121.381 121.381 118.408 2.973 RESID 27 (V): HA 4.036 4.036 4.242 -0.206 RESID 27 (V): CA 62.396 62.396 61.417 0.979 RESID 27 (V): CB 32.770 32.770 32.859 -0.089 RESID 27 (V): H 8.092 8.092 7.453 0.639 RESID 28 (A): N 127.549 127.549 129.878 -2.329 RESID 28 (A): HA 4.300 4.300 4.301 -0.001 RESID 28 (A): CA 52.388 52.388 53.692 -1.304 RESID 28 (A): CB 20.383 20.383 19.319 1.064 RESID 28 (A): H 8.280 8.280 8.554 -0.274 RESID 29 (A): N 122.963 122.963 119.896 3.067 RESID 29 (A): HA 4.257 4.257 4.303 -0.046 RESID 29 (A): CA 52.737 52.737 52.179 0.558 RESID 29 (A): CB 20.585 20.585 19.569 1.016 RESID 29 (A): H 8.182 8.182 8.025 0.157 RESID 30 (N): N 117.863 117.863 116.951 0.912 RESID 30 (N): HA 4.697 4.697 4.736 -0.039 RESID 30 (N): CA 53.107 53.107 52.890 0.217 RESID 30 (N): CB 38.876 38.876 38.791 0.084 RESID 30 (N): H 8.323 8.323 8.399 -0.076 RESID 31 (V): N 120.074 120.074 118.393 1.681 RESID 31 (V): HA 4.131 4.131 4.231 -0.100 RESID 31 (V): CA 60.983 60.983 62.284 -1.301 RESID 31 (V): CB 32.827 32.827 32.641 0.186 RESID 31 (V): H 8.041 8.041 7.731 0.310 RESID 32 (E): N 124.378 124.378 122.763 1.615 RESID 32 (E): HA 4.339 4.339 4.536 -0.197 RESID 32 (E): CA 56.728 56.728 55.281 1.447 RESID 32 (E): CB 30.439 30.439 32.029 -1.590 RESID 32 (E): H 8.487 8.487 8.267 0.220 RESID 33 (T): N 116.772 116.772 115.835 0.937 RESID 33 (T): HA 4.312 4.312 4.148 0.164 RESID 33 (T): CA 60.472 60.472 63.965 -3.493 RESID 33 (T): CB 68.412 68.412 69.158 -0.746 RESID 33 (T): H 8.224 8.224 8.229 -0.005 RESID 34 (R): N 124.955 124.955 120.841 4.114 RESID 34 (R): HA 4.732 4.732 4.534 0.198 RESID 34 (R): CA 53.635 53.635 53.208 0.427 RESID 34 (R): CB 30.581 30.581 30.727 -0.146 RESID 34 (R): H 8.438 8.438 7.819 0.619 RESID 35 (P): HA 4.667 4.667 4.419 0.248 RESID 35 (P): CA 61.995 61.995 63.799 -1.804 RESID 35 (P): CB 32.459 32.459 32.311 0.148 RESID 36 (E): N 121.398 121.398 117.175 4.223 RESID 36 (E): HA 4.509 4.509 4.554 -0.045 RESID 36 (E): CA 55.563 55.563 55.299 0.264 RESID 36 (E): CB 31.628 31.628 31.843 -0.215 RESID 36 (E): H 8.663 8.663 8.117 0.546 RESID 37 (L): N 125.233 125.233 123.431 1.802 RESID 37 (L): HA 5.240 5.240 4.736 0.504 RESID 37 (L): CA 54.120 54.120 54.241 -0.121 RESID 37 (L): CB 42.407 42.407 43.193 -0.786 RESID 37 (L): H 8.352 8.352 8.584 -0.232 RESID 38 (I): N 121.904 121.904 121.872 0.032 RESID 38 (I): HA 4.775 4.775 4.653 0.122 RESID 38 (I): CA 58.065 58.065 59.645 -1.581 RESID 38 (I): CB 41.790 41.790 39.880 1.910 RESID 38 (I): H 9.224 9.224 8.946 0.278 RESID 39 (T): N 111.692 111.692 110.524 1.168 RESID 39 (T): HA 5.443 5.443 5.390 0.053 RESID 39 (T): CA 57.825 57.825 60.425 -2.600 RESID 39 (T): CB 70.337 70.337 71.420 -1.083 RESID 39 (T): H 8.077 8.077 8.181 -0.104 RESID 40 (R): N 121.666 121.666 120.812 0.854 RESID 40 (R): HA 4.707 4.707 4.524 0.183 RESID 40 (R): CA 55.674 55.674 55.811 -0.137 RESID 40 (R): CB 34.932 34.932 32.634 2.298 RESID 40 (R): H 8.558 8.558 8.856 -0.298 RESID 41 (T): N 115.335 115.335 118.690 -3.355 RESID 41 (T): HA 5.345 5.345 5.142 0.203 RESID 41 (T): CA 59.028 59.028 61.754 -2.726 RESID 41 (T): CB 70.332 70.332 69.949 0.383 RESID 41 (T): H 8.532 8.532 8.493 0.039 RESID 42 (E): N 122.278 122.278 126.604 -4.326 RESID 42 (E): HA 4.705 4.705 4.551 0.154 RESID 42 (E): CA 54.318 54.318 54.191 0.127 RESID 42 (E): CB 33.984 33.984 32.074 1.910 RESID 42 (E): H 9.049 9.049 8.879 0.170 RESID 43 (E): N 122.782 122.782 123.115 -0.333 RESID 43 (E): HA 4.659 4.659 4.240 0.419 RESID 43 (E): CA 56.074 56.074 56.870 -0.796 RESID 43 (E): CB 31.559 31.559 28.779 2.780 RESID 43 (E): H 8.722 8.722 8.649 0.073 RESID 44 (I): N 123.255 123.255 125.504 -2.249 RESID 44 (I): HA 4.557 4.557 4.538 0.019 RESID 44 (I): CA 55.622 55.622 58.193 -2.571 RESID 44 (I): CB 40.902 40.902 38.657 2.245 RESID 44 (I): H 7.740 7.740 7.923 -0.183 RESID 45 (P): HA 4.177 4.177 4.548 -0.371 RESID 45 (P): CA 61.978 61.978 62.268 -0.290 RESID 45 (P): CB 32.314 32.314 32.221 0.093 RESID 46 (F): N 114.670 114.670 119.276 -4.606 RESID 46 (F): HA 4.913 4.913 4.770 0.143 RESID 46 (F): CA 54.749 54.749 56.053 -1.304 RESID 46 (F): CB 42.057 42.057 40.169 1.888 RESID 46 (F): H 6.912 6.912 8.072 -1.160 RESID 47 (E): N 120.217 120.217 120.394 -0.177 RESID 47 (E): HA 4.600 4.600 4.409 0.191 RESID 47 (E): CA 54.771 54.771 55.220 -0.449 RESID 47 (E): CB 32.338 32.338 32.367 -0.029 RESID 47 (E): H 8.271 8.271 8.655 -0.384 RESID 48 (V): N 121.331 121.331 124.843 -3.512 RESID 48 (V): HA 4.734 4.734 4.252 0.482 RESID 48 (V): CA 61.472 61.472 62.785 -1.313 RESID 48 (V): CB 32.699 32.699 32.664 0.035 RESID 48 (V): H 8.625 8.625 8.471 0.154 RESID 49 (I): N 132.310 132.310 128.816 3.494 RESID 49 (I): HA 4.205 4.205 4.472 -0.267 RESID 49 (I): CA 58.886 58.886 59.066 -0.180 RESID 49 (I): CB 39.037 39.037 40.529 -1.492 RESID 49 (I): H 9.505 9.505 8.056 1.449 RESID 50 (K): N 125.764 125.764 122.396 3.368 RESID 50 (K): HA 5.284 5.284 4.585 0.699 RESID 50 (K): CA 54.802 54.802 55.414 -0.612 RESID 50 (K): CB 34.186 34.186 33.210 0.976 RESID 50 (K): H 8.507 8.507 8.329 0.178 RESID 51 (K): N 124.935 124.935 125.540 -0.605 RESID 51 (K): HA 4.608 4.608 4.492 0.116 RESID 51 (K): CA 54.006 54.006 54.658 -0.652 RESID 51 (K): CB 34.756 34.756 35.013 -0.257 RESID 51 (K): H 9.066 9.066 8.125 0.941 RESID 52 (E): N 124.186 124.186 122.420 1.766 RESID 52 (E): HA 4.621 4.621 5.026 -0.405 RESID 52 (E): CA 55.931 55.931 55.645 0.286 RESID 52 (E): CB 31.036 31.036 30.820 0.216 RESID 52 (E): H 8.777 8.777 8.577 0.200 RESID 53 (N): N 121.687 121.687 123.268 -1.581 RESID 53 (N): HA 5.240 5.240 5.195 0.045 RESID 53 (N): CA 49.409 49.409 49.699 -0.290 RESID 53 (N): CB 40.473 40.473 41.831 -1.357 RESID 53 (N): H 8.890 8.890 9.112 -0.222 RESID 54 (P): HA 4.587 4.587 4.497 0.090 RESID 54 (P): CA 62.650 62.650 64.567 -1.917 RESID 54 (P): CB 32.219 32.219 32.106 0.113 RESID 55 (N): N 115.629 115.629 116.165 -0.536 RESID 55 (N): HA 4.695 4.695 4.504 0.191 RESID 55 (N): CA 53.685 53.685 54.551 -0.866 RESID 55 (N): CB 39.137 39.137 38.431 0.706 RESID 55 (N): H 8.422 8.422 8.294 0.128 RESID 56 (L): N 121.277 121.277 119.440 1.837 RESID 56 (L): HA 4.686 4.686 4.487 0.199 RESID 56 (L): CA 52.145 52.145 53.453 -1.308 RESID 56 (L): CB 42.456 42.456 41.821 0.635 RESID 56 (L): H 7.278 7.278 7.316 -0.038 RESID 57 (P): HA 4.298 4.298 4.465 -0.167 RESID 57 (P): CA 61.332 61.332 62.116 -0.784 RESID 57 (P): CB 32.232 32.232 30.117 2.115 RESID 58 (A): N 123.896 123.896 121.830 2.066 RESID 58 (A): HA 3.892 3.892 4.035 -0.143 RESID 58 (A): CA 53.559 53.559 52.754 0.805 RESID 58 (A): CB 19.480 19.480 18.850 0.630 RESID 58 (A): H 8.263 8.263 7.228 1.035 RESID 59 (G): N 110.843 110.843 107.675 3.168 RESID 59 (G): CA 45.339 45.339 46.071 -0.731 RESID 59 (G): H 8.755 8.755 8.556 0.199 RESID 60 (Q): N 121.444 121.444 118.191 3.253 RESID 60 (Q): HA 4.251 4.251 4.479 -0.228 RESID 60 (Q): CA 56.080 56.080 55.016 1.064 RESID 60 (Q): CB 29.876 29.876 32.001 -2.125 RESID 60 (Q): H 7.877 7.877 8.045 -0.168 RESID 61 (E): N 123.364 123.364 119.757 3.607 RESID 61 (E): HA 5.241 5.241 4.686 0.555 RESID 61 (E): CA 55.012 55.012 55.890 -0.878 RESID 61 (E): CB 32.368 32.368 32.444 -0.076 RESID 61 (E): H 8.419 8.419 8.522 -0.103 RESID 62 (N): N 121.499 121.499 122.558 -1.059 RESID 62 (N): HA 5.078 5.078 4.958 0.120 RESID 62 (N): CA 51.617 51.617 52.343 -0.726 RESID 62 (N): CB 40.999 40.999 40.404 0.596 RESID 62 (N): H 9.164 9.164 8.370 0.793 RESID 63 (I): N 125.976 125.976 123.789 2.187 RESID 63 (I): HA 3.979 3.979 4.354 -0.375 RESID 63 (I): CA 61.650 61.650 59.904 1.746 RESID 63 (I): CB 37.404 37.404 35.738 1.666 RESID 63 (I): H 9.032 9.032 8.700 0.332 RESID 64 (I): N 130.073 130.073 128.335 1.738 RESID 64 (I): HA 4.139 4.139 3.944 0.195 RESID 64 (I): CA 60.699 60.699 63.153 -2.454 RESID 64 (I): CB 38.029 38.029 38.563 -0.534 RESID 64 (I): H 8.876 8.876 8.718 0.158 RESID 65 (T): N 116.771 116.771 114.067 2.704 RESID 65 (T): HA 4.349 4.349 4.409 -0.060 RESID 65 (T): CA 60.066 60.066 61.526 -1.460 RESID 65 (T): CB 71.059 71.059 69.937 1.122 RESID 65 (T): H 7.699 7.699 7.454 0.245 RESID 66 (A): N 130.117 130.117 128.858 1.259 RESID 66 (A): HA 3.928 3.928 4.092 -0.164 RESID 66 (A): CA 51.617 51.617 52.759 -1.142 RESID 66 (A): CB 19.653 19.653 19.358 0.295 RESID 66 (A): H 8.579 8.579 8.371 0.208 RESID 67 (G): N 107.619 107.619 108.700 -1.081 RESID 67 (G): CA 43.606 43.606 43.757 -0.151 RESID 67 (G): H 8.387 8.387 7.804 0.583 RESID 68 (V): N 123.776 123.776 122.594 1.182 RESID 68 (V): HA 4.124 4.124 4.254 -0.130 RESID 68 (V): CA 60.443 60.443 60.978 -0.535 RESID 68 (V): CB 34.972 34.972 35.668 -0.696 RESID 68 (V): H 8.966 8.966 8.295 0.671 RESID 69 (K): N 125.803 125.803 128.160 -2.357 RESID 69 (K): HA 4.448 4.448 4.336 0.112 RESID 69 (K): CA 57.012 57.012 57.390 -0.378 RESID 69 (K): CB 33.410 33.410 31.755 1.655 RESID 69 (K): H 8.799 8.799 8.939 -0.140 RESID 70 (G): N 108.188 108.188 113.103 -4.915 RESID 70 (G): CA 43.549 43.549 44.837 -1.288 RESID 70 (G): H 8.858 8.858 8.031 0.827 RESID 71 (E): N 123.030 123.030 118.749 4.281 RESID 71 (E): HA 5.059 5.059 4.691 0.368 RESID 71 (E): CA 56.146 56.146 56.673 -0.527 RESID 71 (E): CB 36.142 36.142 32.070 4.072 RESID 71 (E): H 9.538 9.538 8.320 1.218 RESID 72 (R): N 126.426 126.426 125.464 0.962 RESID 72 (R): HA 5.059 5.059 4.974 0.085 RESID 72 (R): CA 54.001 54.001 54.663 -0.662 RESID 72 (R): CB 33.500 33.500 32.235 1.265 RESID 72 (R): H 9.191 9.191 8.106 1.085 RESID 73 (T): N 120.983 120.983 122.293 -1.310 RESID 73 (T): HA 4.522 4.522 4.578 -0.056 RESID 73 (T): CA 60.953 60.953 64.392 -3.439 RESID 73 (T): CB 68.412 68.412 69.434 -1.022 RESID 73 (T): H 9.249 9.249 8.782 0.467 RESID 74 (H): N 125.685 125.685 125.262 0.423 RESID 74 (H): HA 5.153 5.153 4.841 0.312 RESID 74 (H): CA 54.487 54.487 55.392 -0.905 RESID 74 (H): CB 32.997 32.997 32.369 0.628 RESID 74 (H): H 9.056 9.056 9.384 -0.328 RESID 75 (Y): N 123.688 123.688 124.845 -1.157 RESID 75 (Y): HA 4.868 4.868 5.025 -0.157 RESID 75 (Y): CA 56.499 56.499 54.502 1.997 RESID 75 (Y): CB 38.425 38.425 36.533 1.892 RESID 75 (Y): H 8.945 8.945 8.519 0.426 RESID 76 (I): N 125.717 125.717 124.519 1.198 RESID 76 (I): HA 4.800 4.800 4.259 0.541 RESID 76 (I): CA 58.787 58.787 60.587 -1.800 RESID 76 (I): CB 42.034 42.034 40.103 1.931 RESID 76 (I): H 9.079 9.079 8.202 0.877 RESID 77 (S): N 120.473 120.473 118.208 2.265 RESID 77 (S): HA 5.183 5.183 4.931 0.252 RESID 77 (S): CA 55.930 55.930 57.452 -1.522 RESID 77 (S): CB 63.118 63.118 64.569 -1.451 RESID 77 (S): H 9.047 9.047 8.081 0.966 RESID 78 (V): N 128.488 128.488 125.054 3.434 RESID 78 (V): HA 4.729 4.729 4.884 -0.155 RESID 78 (V): CA 60.517 60.517 60.280 0.237 RESID 78 (V): CB 33.685 33.685 31.256 2.429 RESID 78 (V): H 9.301 9.301 7.935 1.366 RESID 79 (L): N 129.698 129.698 129.091 0.607 RESID 79 (L): HA 4.783 4.783 4.699 0.084 RESID 79 (L): CA 53.873 53.873 53.457 0.416 RESID 79 (L): CB 45.605 45.605 44.926 0.679 RESID 79 (L): H 8.553 8.553 7.808 0.745 RESID 80 (T): N 123.276 123.276 119.481 3.795 RESID 80 (T): HA 5.096 5.096 4.915 0.181 RESID 80 (T): CA 60.231 60.231 62.183 -1.952 RESID 80 (T): CB 68.171 68.171 69.470 -1.299 RESID 80 (T): H 8.754 8.754 8.540 0.214 RESID 81 (E): N 125.405 125.405 127.857 -2.452 RESID 81 (E): HA 4.530 4.530 4.540 -0.010 RESID 81 (E): CA 55.372 55.372 55.836 -0.464 RESID 81 (E): CB 32.374 32.374 31.901 0.473 RESID 81 (E): H 8.615 8.615 8.385 0.230 RESID 82 (N): N 124.375 124.375 121.509 2.866 RESID 82 (N): HA 4.360 4.360 4.402 -0.042 RESID 82 (N): CA 54.328 54.328 53.505 0.823 RESID 82 (N): CB 37.432 37.432 37.444 -0.012 RESID 82 (N): H 9.559 9.559 8.899 0.660 RESID 83 (G): N 103.733 103.733 101.222 2.511 RESID 83 (G): CA 45.359 45.359 44.832 0.527 RESID 83 (G): H 8.626 8.626 8.558 0.068 RESID 84 (K): N 121.407 121.407 118.546 2.861 RESID 84 (K): HA 4.698 4.698 4.654 0.044 RESID 84 (K): CA 55.182 55.182 54.509 0.673 RESID 84 (K): CB 34.807 34.807 35.971 -1.164 RESID 84 (K): H 7.813 7.813 7.821 -0.008 RESID 85 (T): N 121.799 121.799 118.191 3.608 RESID 85 (T): HA 5.194 5.194 5.135 0.059 RESID 85 (T): CA 60.472 60.472 61.068 -0.596 RESID 85 (T): CB 69.134 69.134 69.530 -0.396 RESID 85 (T): H 8.796 8.796 8.472 0.324 RESID 86 (T): N 122.071 122.071 121.436 0.635 RESID 86 (T): HA 4.535 4.535 4.551 -0.016 RESID 86 (T): CA 59.990 59.990 60.967 -0.977 RESID 86 (T): CB 69.856 69.856 70.201 -0.345 RESID 86 (T): H 9.134 9.134 8.298 0.836 RESID 87 (E): N 126.429 126.429 124.260 2.169 RESID 87 (E): HA 5.030 5.030 4.648 0.382 RESID 87 (E): CA 55.029 55.029 54.785 0.244 RESID 87 (E): CB 31.746 31.746 29.611 2.135 RESID 87 (E): H 8.905 8.905 8.605 0.300 RESID 88 (T): N 120.353 120.353 120.758 -0.405 RESID 88 (T): HA 4.450 4.450 4.596 -0.146 RESID 88 (T): CA 60.472 60.472 61.405 -0.933 RESID 88 (T): CB 70.646 70.646 69.942 0.705 RESID 88 (T): H 9.016 9.016 8.066 0.950 RESID 89 (V): N 128.484 128.484 124.689 3.795 RESID 89 (V): HA 3.978 3.978 3.857 0.121 RESID 89 (V): CA 62.471 62.471 63.865 -1.394 RESID 89 (V): CB 31.216 31.216 31.404 -0.188 RESID 89 (V): H 9.054 9.054 8.776 0.278 RESID 90 (L): N 130.587 130.587 129.098 1.489 RESID 90 (L): HA 4.325 4.325 4.741 -0.416 RESID 90 (L): CA 56.129 56.129 55.504 0.625 RESID 90 (L): CB 42.958 42.958 43.656 -0.698 RESID 90 (L): H 9.426 9.426 8.422 1.004 RESID 91 (D): N 114.928 114.928 116.712 -1.784 RESID 91 (D): HA 4.846 4.846 4.686 0.160 RESID 91 (D): CA 53.688 53.688 53.864 -0.176 RESID 91 (D): CB 43.521 43.521 43.885 -0.364 RESID 91 (D): H 7.924 7.924 7.968 -0.044 RESID 92 (S): N 117.203 117.203 116.385 0.818 RESID 92 (S): HA 5.519 5.519 3.207 2.312 RESID 92 (S): CA 56.622 56.622 56.546 0.076 RESID 92 (S): CB 63.359 63.359 65.528 -2.169 RESID 92 (S): H 8.376 8.376 7.996 0.380 RESID 93 (Q): N 122.058 122.058 118.564 3.494 RESID 93 (Q): HA 4.731 4.731 4.550 0.181 RESID 93 (Q): CA 54.781 54.781 54.201 0.580 RESID 93 (Q): CB 33.312 33.312 33.115 0.197 RESID 93 (Q): H 9.005 9.005 7.914 1.091 RESID 94 (V): N 125.231 125.231 120.775 4.456 RESID 94 (V): HA 4.233 4.233 4.121 0.112 RESID 94 (V): CA 63.282 63.282 62.440 0.842 RESID 94 (V): CB 30.906 30.906 32.056 -1.151 RESID 94 (V): H 9.085 9.085 8.546 0.539 RESID 95 (T): N 121.170 121.170 122.323 -1.153 RESID 95 (T): HA 4.384 4.384 4.601 -0.217 RESID 95 (T): CA 60.953 60.953 60.714 0.239 RESID 95 (T): CB 68.653 68.653 68.559 0.094 RESID 95 (T): H 8.521 8.521 8.235 0.286 RESID 96 (K): N 123.236 123.236 121.843 1.393 RESID 96 (K): HA 4.418 4.418 4.201 0.217 RESID 96 (K): CA 56.418 56.418 57.122 -0.704 RESID 96 (K): CB 35.690 35.690 33.194 2.496 RESID 96 (K): H 7.912 7.912 8.246 -0.334 RESID 97 (E): N 125.835 125.835 120.094 5.741 RESID 97 (E): HA 4.151 4.151 4.141 0.010 RESID 97 (E): CA 56.412 56.412 56.574 -0.162 RESID 97 (E): CB 29.948 29.948 29.322 0.626 RESID 97 (E): H 8.665 8.665 8.087 0.578 RESID 98 (V): N 122.204 122.204 123.906 -1.702 RESID 98 (V): HA 3.915 3.915 4.191 -0.276 RESID 98 (V): CA 60.208 60.208 62.654 -2.446 RESID 98 (V): CB 33.692 33.692 32.347 1.345 RESID 98 (V): H 8.339 8.339 8.260 0.079 RESID 99 (I): N 127.874 127.874 129.617 -1.743 RESID 99 (I): HA 4.197 4.197 3.994 0.203 RESID 99 (I): CA 60.606 60.606 61.069 -0.463 RESID 99 (I): CB 39.186 39.186 37.391 1.795 RESID 99 (I): H 8.608 8.608 8.118 0.490 RESID 100 (N): N 123.343 123.343 126.523 -3.180 RESID 100 (N): HA 4.914 4.914 4.769 0.145 RESID 100 (N): CA 53.704 53.704 51.966 1.738 RESID 100 (N): CB 37.731 37.731 39.580 -1.849 RESID 100 (N): H 8.446 8.446 8.416 0.030 RESID 101 (Q): N 120.980 120.980 123.663 -2.683 RESID 101 (Q): HA 4.325 4.325 4.202 0.123 RESID 101 (Q): CA 54.659 54.659 55.995 -1.335 RESID 101 (Q): CB 31.616 31.616 28.130 3.486 RESID 101 (Q): H 8.254 8.254 8.565 -0.311 RESID 102 (V): N 127.057 127.057 127.548 -0.491 RESID 102 (V): HA 4.965 4.965 4.066 0.899 RESID 102 (V): CA 60.264 60.264 62.409 -2.145 RESID 102 (V): CB 33.626 33.626 31.738 1.888 RESID 102 (V): H 8.742 8.742 8.829 -0.087 RESID 103 (V): N 127.794 127.794 121.048 6.746 RESID 103 (V): HA 4.812 4.812 5.260 -0.448 RESID 103 (V): CA 58.547 58.547 59.443 -0.896 RESID 103 (V): CB 35.718 35.718 35.687 0.031 RESID 103 (V): H 9.160 9.160 8.122 1.038 RESID 104 (E): N 125.160 125.160 124.721 0.439 RESID 104 (E): HA 5.513 5.513 4.949 0.564 RESID 104 (E): CA 53.721 53.721 54.940 -1.219 RESID 104 (E): CB 32.383 32.383 31.591 0.792 RESID 104 (E): H 9.085 9.085 8.076 1.009 RESID 105 (V): N 117.602 117.602 121.221 -3.619 RESID 105 (V): HA 5.241 5.241 4.915 0.326 RESID 105 (V): CA 57.055 57.055 59.170 -2.115 RESID 105 (V): CB 35.204 35.204 32.629 2.575 RESID 105 (V): H 8.536 8.536 9.001 -0.465 RESID 106 (G): N 111.023 111.023 111.037 -0.014 RESID 106 (G): CA 46.117 46.117 44.319 1.798 RESID 106 (G): H 8.635 8.635 8.091 0.544 RESID 107 (A): N 127.369 127.369 125.160 2.209 RESID 107 (A): HA 4.515 4.515 4.557 -0.042 RESID 107 (A): CA 50.477 50.477 50.838 -0.361 RESID 107 (A): CB 19.924 19.924 20.104 -0.180 RESID 107 (A): H 7.929 7.929 7.858 0.071 RESID 108 (P): HA 4.494 4.494 4.610 -0.116 RESID 108 (P): CA 61.698 61.698 63.438 -1.740 RESID 108 (P): CB 31.900 31.900 32.263 -0.363 RESID 109 (V): N 119.821 119.821 120.145 -0.324 RESID 109 (V): HA 4.092 4.092 3.604 0.488 RESID 109 (V): CA 60.949 60.949 64.432 -3.483 RESID 109 (V): CB 32.389 32.389 31.028 1.361 RESID 109 (V): H 8.303 8.303 8.573 -0.270 RESID 110 (T): N 118.171 118.171 115.016 3.155 RESID 110 (T): HA 4.338 4.338 3.959 0.379 RESID 110 (T): CA 59.028 59.028 63.468 -4.440 RESID 110 (T): CB 67.676 67.676 67.636 0.040 RESID 110 (T): H 8.209 8.209 8.208 0.001 N HA C CA CB H RESID 10 (S): ----- 0.220 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.850 -0.398 ----- RESID 12 (G): -3.237 ----- ----- -0.319 ----- -0.309 RESID 13 (L): 3.046 0.196 ----- -0.456 0.311 -0.196 RESID 14 (V): 0.409 ----- ----- ----- ----- -0.519 RESID 16 (R): 0.441 -0.060 ----- 0.443 0.307 -0.308 RESID 20 (M): ----- -0.176 ----- -0.277 -1.299 ----- RESID 21 (S): 3.005 -0.200 ----- -0.817 -1.680 0.271 RESID 22 (L): 2.550 -0.119 ----- -0.758 -1.464 -0.025 RESID 23 (D): 0.026 -0.037 ----- 1.145 2.965 -0.173 RESID 24 (E): -2.119 0.183 ----- 0.795 0.717 0.229 RESID 25 (N): -3.414 -0.176 ----- 0.685 -0.297 0.324 RESID 26 (E): 1.891 -0.289 ----- -0.822 -0.177 -0.296 RESID 27 (V): 2.973 -0.206 ----- 0.979 -0.089 0.639 RESID 28 (A): -2.329 -0.001 ----- -1.304 1.064 -0.274 RESID 29 (A): 3.067 -0.046 ----- 0.558 1.016 0.157 RESID 30 (N): 0.912 -0.039 ----- 0.217 0.084 -0.076 RESID 31 (V): 1.681 -0.100 ----- -1.301 0.186 0.310 RESID 32 (E): 1.615 -0.197 ----- 1.447 -1.590 0.220 RESID 33 (T): 0.937 0.164 ----- -3.493 -0.746 -0.005 RESID 34 (R): 4.114 0.198 ----- 0.427 -0.146 0.619 RESID 35 (P): ----- 0.248 ----- -1.804 0.148 ----- RESID 36 (E): 4.223 -0.045 ----- 0.264 -0.215 0.546 RESID 37 (L): 1.802 0.504 ----- -0.121 -0.786 -0.232 RESID 38 (I): 0.032 0.122 ----- -1.581 1.910 0.278 RESID 39 (T): 1.168 0.053 ----- -2.600 -1.083 -0.104 RESID 40 (R): 0.854 0.183 ----- -0.137 2.298 -0.298 RESID 41 (T): -3.355 0.203 ----- -2.726 0.383 0.039 RESID 42 (E): -4.326 0.154 ----- 0.127 1.910 0.170 RESID 43 (E): -0.333 0.419 ----- -0.796 2.780 0.073 RESID 44 (I): -2.249 0.019 ----- -2.571 2.245 -0.183 RESID 45 (P): ----- -0.371 ----- -0.290 0.093 ----- RESID 46 (F): -4.606 0.143 ----- -1.304 1.888 -1.160 RESID 47 (E): -0.177 0.191 ----- -0.449 -0.029 -0.384 RESID 48 (V): -3.512 0.482 ----- -1.313 0.035 0.154 RESID 49 (I): 3.494 -0.267 ----- -0.180 -1.492 1.449 RESID 50 (K): 3.368 0.699 ----- -0.612 0.976 0.178 RESID 51 (K): -0.605 0.116 ----- -0.652 -0.257 0.941 RESID 52 (E): 1.766 -0.405 ----- 0.286 0.216 0.200 RESID 53 (N): -1.581 0.045 ----- -0.290 -1.357 -0.222 RESID 54 (P): ----- 0.090 ----- -1.917 0.113 ----- RESID 55 (N): -0.536 0.191 ----- -0.866 0.706 0.128 RESID 56 (L): 1.837 0.199 ----- -1.308 0.635 -0.038 RESID 57 (P): ----- -0.167 ----- -0.784 2.115 ----- RESID 58 (A): 2.066 -0.143 ----- 0.805 0.630 1.035 RESID 59 (G): 3.168 ----- ----- -0.731 ----- 0.199 RESID 60 (Q): 3.253 -0.228 ----- 1.064 -2.125 -0.168 RESID 61 (E): 3.607 0.555 ----- -0.878 -0.076 -0.103 RESID 62 (N): -1.059 0.120 ----- -0.726 0.596 0.793 RESID 63 (I): 2.187 -0.375 ----- 1.746 1.666 0.332 RESID 64 (I): 1.738 0.195 ----- -2.454 -0.534 0.158 RESID 65 (T): 2.704 -0.060 ----- -1.460 1.122 0.245 RESID 66 (A): 1.259 -0.164 ----- -1.142 0.295 0.208 RESID 67 (G): -1.081 ----- ----- -0.151 ----- 0.583 RESID 68 (V): 1.182 -0.130 ----- -0.535 -0.696 0.671 RESID 69 (K): -2.357 0.112 ----- -0.378 1.655 -0.140 RESID 70 (G): -4.915 ----- ----- -1.288 ----- 0.827 RESID 71 (E): 4.281 0.368 ----- -0.527 4.072 1.218 RESID 72 (R): 0.962 0.085 ----- -0.662 1.265 1.085 RESID 73 (T): -1.310 -0.056 ----- -3.439 -1.022 0.467 RESID 74 (H): 0.423 0.312 ----- -0.905 0.628 -0.328 RESID 75 (Y): -1.157 -0.157 ----- 1.997 1.892 0.426 RESID 76 (I): 1.198 0.541 ----- -1.800 1.931 0.877 RESID 77 (S): 2.265 0.252 ----- -1.522 -1.451 0.966 RESID 78 (V): 3.434 -0.155 ----- 0.237 2.429 1.366 RESID 79 (L): 0.607 0.084 ----- 0.416 0.679 0.745 RESID 80 (T): 3.795 0.181 ----- -1.952 -1.299 0.214 RESID 81 (E): -2.452 -0.010 ----- -0.464 0.473 0.230 RESID 82 (N): 2.866 -0.042 ----- 0.823 -0.012 0.660 RESID 83 (G): 2.511 ----- ----- 0.527 ----- 0.068 RESID 84 (K): 2.861 0.044 ----- 0.673 -1.164 -0.008 RESID 85 (T): 3.608 0.059 ----- -0.596 -0.396 0.324 RESID 86 (T): 0.635 -0.016 ----- -0.977 -0.345 0.836 RESID 87 (E): 2.169 0.382 ----- 0.244 2.135 0.300 RESID 88 (T): -0.405 -0.146 ----- -0.933 0.705 0.950 RESID 89 (V): 3.795 0.121 ----- -1.394 -0.188 0.278 RESID 90 (L): 1.489 -0.416 ----- 0.625 -0.698 1.004 RESID 91 (D): -1.784 0.160 ----- -0.176 -0.364 -0.044 RESID 92 (S): 0.818 2.312 ----- 0.076 -2.169 0.380 RESID 93 (Q): 3.494 0.181 ----- 0.580 0.197 1.091 RESID 94 (V): 4.456 0.112 ----- 0.842 -1.151 0.539 RESID 95 (T): -1.153 -0.217 ----- 0.239 0.094 0.286 RESID 96 (K): 1.393 0.217 ----- -0.704 2.496 -0.334 RESID 97 (E): 5.741 0.010 ----- -0.162 0.626 0.578 RESID 98 (V): -1.702 -0.276 ----- -2.446 1.345 0.079 RESID 99 (I): -1.743 0.203 ----- -0.463 1.795 0.490 RESID 100 (N): -3.180 0.145 ----- 1.738 -1.849 0.030 RESID 101 (Q): -2.683 0.123 ----- -1.335 3.486 -0.311 RESID 102 (V): -0.491 0.899 ----- -2.145 1.888 -0.087 RESID 103 (V): 6.746 -0.448 ----- -0.896 0.031 1.038 RESID 104 (E): 0.439 0.564 ----- -1.219 0.792 1.009 RESID 105 (V): -3.619 0.326 ----- -2.115 2.575 -0.465 RESID 106 (G): -0.014 ----- ----- 1.798 ----- 0.544 RESID 107 (A): 2.209 -0.042 ----- -0.361 -0.180 0.071 RESID 108 (P): ----- -0.116 ----- -1.740 -0.363 ----- RESID 109 (V): -0.324 0.488 ----- -3.483 1.361 -0.270 RESID 110 (T): 3.155 0.379 ----- -4.440 0.040 0.001 DATA CS_STAT_INFO N RMS: 2.594 ppm Count: 90 Average Difference: -0.765 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 101 Average Difference: -0.081 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 95 Average Difference: 0.605 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 89 Average Difference: -0.391 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 90 Average Difference: -0.260 +/- 0.481 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 110.117 0.286 RESID 2 (G): H 8.459 8.459 8.232 0.227 RESID 10 (S): HA 4.435 4.435 4.921 -0.486 RESID 11 (S): CA 57.649 57.649 59.492 -1.843 RESID 11 (S): CB 62.672 62.672 63.734 -1.062 RESID 12 (G): N 110.471 110.471 108.507 1.964 RESID 12 (G): CA 45.312 45.312 44.682 0.630 RESID 12 (G): H 8.365 8.365 8.524 -0.159 RESID 13 (L): N 121.432 121.432 124.335 -2.903 RESID 13 (L): HA 4.327 4.327 4.357 -0.030 RESID 13 (L): CA 55.573 55.573 54.630 0.943 RESID 13 (L): CB 42.428 42.428 40.836 1.592 RESID 13 (L): H 8.024 8.024 7.981 0.043 RESID 14 (V): N 122.309 122.309 124.700 -2.391 RESID 14 (V): H 8.062 8.062 8.581 -0.519 RESID 16 (R): N 121.951 121.951 118.036 3.915 RESID 16 (R): HA 4.312 4.312 4.416 -0.104 RESID 16 (R): CA 56.102 56.102 55.453 0.649 RESID 16 (R): CB 30.891 30.891 31.273 -0.382 RESID 16 (R): H 8.465 8.465 8.165 0.300 RESID 20 (M): HA 4.435 4.435 4.423 0.012 RESID 20 (M): CA 55.500 55.500 55.852 -0.352 RESID 20 (M): CB 32.070 32.070 33.506 -1.436 RESID 21 (S): N 117.005 117.005 119.587 -2.582 RESID 21 (S): HA 4.435 4.435 4.356 0.079 RESID 21 (S): CA 57.066 57.066 59.272 -2.206 RESID 21 (S): CB 62.566 62.566 63.811 -1.245 RESID 21 (S): H 8.332 8.332 8.215 0.117 RESID 22 (L): N 124.083 124.083 117.726 6.357 RESID 22 (L): HA 4.348 4.348 4.768 -0.420 RESID 22 (L): CA 55.471 55.471 55.356 0.115 RESID 22 (L): CB 42.322 42.322 42.617 -0.295 RESID 22 (L): H 8.340 8.340 8.385 -0.045 RESID 23 (D): N 120.867 120.867 117.165 3.702 RESID 23 (D): HA 4.566 4.566 4.811 -0.245 RESID 23 (D): CA 54.687 54.687 53.644 1.043 RESID 23 (D): CB 41.553 41.553 42.093 -0.540 RESID 23 (D): H 8.312 8.312 7.813 0.499 RESID 24 (E): N 121.470 121.470 118.575 2.895 RESID 24 (E): HA 4.566 4.566 4.445 0.121 RESID 24 (E): CA 56.921 56.921 56.648 0.273 RESID 24 (E): CB 30.015 30.015 31.116 -1.101 RESID 24 (E): H 8.411 8.411 8.549 -0.138 RESID 25 (N): N 118.582 118.582 118.057 0.525 RESID 25 (N): HA 4.707 4.707 4.747 -0.040 RESID 25 (N): CA 53.593 53.593 53.372 0.221 RESID 25 (N): CB 39.188 39.188 39.008 0.180 RESID 25 (N): H 8.436 8.436 8.246 0.190 RESID 26 (E): N 121.262 121.262 120.594 0.668 RESID 26 (E): HA 4.247 4.247 4.465 -0.218 RESID 26 (E): CA 56.310 56.310 55.584 0.726 RESID 26 (E): CB 30.342 30.342 31.825 -1.482 RESID 26 (E): H 8.196 8.196 8.680 -0.484 RESID 27 (V): N 121.381 121.381 123.114 -1.733 RESID 27 (V): HA 4.036 4.036 4.256 -0.220 RESID 27 (V): CA 62.396 62.396 62.648 -0.252 RESID 27 (V): CB 32.770 32.770 31.702 1.068 RESID 27 (V): H 8.092 8.092 8.483 -0.391 RESID 28 (A): N 127.549 127.549 122.407 5.142 RESID 28 (A): HA 4.300 4.300 4.305 -0.005 RESID 28 (A): CA 52.388 52.388 52.650 -0.262 RESID 28 (A): CB 20.383 20.383 18.740 1.643 RESID 28 (A): H 8.280 8.280 8.055 0.225 RESID 29 (A): N 122.963 122.963 123.257 -0.294 RESID 29 (A): HA 4.257 4.257 4.160 0.097 RESID 29 (A): CA 52.737 52.737 53.228 -0.491 RESID 29 (A): CB 20.585 20.585 19.078 1.507 RESID 29 (A): H 8.182 8.182 8.169 0.013 RESID 30 (N): N 117.863 117.863 115.465 2.398 RESID 30 (N): HA 4.697 4.697 4.691 0.006 RESID 30 (N): CA 53.107 53.107 52.887 0.220 RESID 30 (N): CB 38.876 38.876 39.459 -0.583 RESID 30 (N): H 8.323 8.323 8.164 0.159 RESID 31 (V): N 120.074 120.074 116.622 3.452 RESID 31 (V): HA 4.131 4.131 3.762 0.369 RESID 31 (V): CA 60.983 60.983 63.697 -2.714 RESID 31 (V): CB 32.827 32.827 31.881 0.946 RESID 31 (V): H 8.041 8.041 7.802 0.239 RESID 32 (E): N 124.378 124.378 120.369 4.009 RESID 32 (E): HA 4.339 4.339 4.439 -0.100 RESID 32 (E): CA 56.728 56.728 56.653 0.075 RESID 32 (E): CB 30.439 30.439 30.712 -0.273 RESID 32 (E): H 8.487 8.487 8.680 -0.193 RESID 33 (T): N 116.772 116.772 117.820 -1.048 RESID 33 (T): HA 4.312 4.312 4.061 0.251 RESID 33 (T): CA 60.472 60.472 62.406 -1.934 RESID 33 (T): CB 68.412 68.412 68.985 -0.573 RESID 33 (T): H 8.224 8.224 7.797 0.427 RESID 34 (R): N 124.955 124.955 121.026 3.929 RESID 34 (R): HA 4.732 4.732 4.068 0.664 RESID 34 (R): CA 53.635 53.635 56.211 -2.576 RESID 34 (R): CB 30.581 30.581 29.266 1.315 RESID 34 (R): H 8.438 8.438 8.607 -0.169 RESID 35 (P): HA 4.667 4.667 4.377 0.290 RESID 35 (P): CA 61.995 61.995 63.857 -1.862 RESID 35 (P): CB 32.459 32.459 32.579 -0.120 RESID 36 (E): N 121.398 121.398 116.190 5.208 RESID 36 (E): HA 4.509 4.509 4.479 0.030 RESID 36 (E): CA 55.563 55.563 55.404 0.159 RESID 36 (E): CB 31.628 31.628 30.876 0.752 RESID 36 (E): H 8.663 8.663 8.070 0.593 RESID 37 (L): N 125.233 125.233 122.790 2.443 RESID 37 (L): HA 5.240 5.240 4.528 0.712 RESID 37 (L): CA 54.120 54.120 54.167 -0.048 RESID 37 (L): CB 42.407 42.407 42.528 -0.120 RESID 37 (L): H 8.352 8.352 8.587 -0.235 RESID 38 (I): N 121.904 121.904 126.395 -4.491 RESID 38 (I): HA 4.775 4.775 4.621 0.154 RESID 38 (I): CA 58.065 58.065 59.935 -1.870 RESID 38 (I): CB 41.790 41.790 40.671 1.119 RESID 38 (I): H 9.224 9.224 8.441 0.783 RESID 39 (T): N 111.692 111.692 113.682 -1.990 RESID 39 (T): HA 5.443 5.443 5.030 0.413 RESID 39 (T): CA 57.825 57.825 61.202 -3.377 RESID 39 (T): CB 70.337 70.337 70.777 -0.440 RESID 39 (T): H 8.077 8.077 8.238 -0.161 RESID 40 (R): N 121.666 121.666 120.755 0.911 RESID 40 (R): HA 4.707 4.707 4.620 0.087 RESID 40 (R): CA 55.674 55.674 55.414 0.260 RESID 40 (R): CB 34.932 34.932 32.824 2.108 RESID 40 (R): H 8.558 8.558 9.092 -0.534 RESID 41 (T): N 115.335 115.335 120.437 -5.102 RESID 41 (T): HA 5.345 5.345 4.836 0.509 RESID 41 (T): CA 59.028 59.028 61.542 -2.514 RESID 41 (T): CB 70.332 70.332 69.592 0.740 RESID 41 (T): H 8.532 8.532 8.688 -0.156 RESID 42 (E): N 122.278 122.278 127.969 -5.691 RESID 42 (E): HA 4.705 4.705 4.515 0.190 RESID 42 (E): CA 54.318 54.318 53.909 0.409 RESID 42 (E): CB 33.984 33.984 31.021 2.963 RESID 42 (E): H 9.049 9.049 8.205 0.844 RESID 43 (E): N 122.782 122.782 121.351 1.431 RESID 43 (E): HA 4.659 4.659 4.179 0.480 RESID 43 (E): CA 56.074 56.074 57.304 -1.230 RESID 43 (E): CB 31.559 31.559 29.450 2.109 RESID 43 (E): H 8.722 8.722 8.547 0.175 RESID 44 (I): N 123.255 123.255 127.110 -3.855 RESID 44 (I): HA 4.557 4.557 4.472 0.085 RESID 44 (I): CA 55.622 55.622 57.873 -2.251 RESID 44 (I): CB 40.902 40.902 38.509 2.393 RESID 44 (I): H 7.740 7.740 7.860 -0.120 RESID 45 (P): HA 4.177 4.177 4.581 -0.404 RESID 45 (P): CA 61.978 61.978 62.227 -0.249 RESID 45 (P): CB 32.314 32.314 32.232 0.082 RESID 46 (F): N 114.670 114.670 116.452 -1.782 RESID 46 (F): HA 4.913 4.913 5.008 -0.095 RESID 46 (F): CA 54.749 54.749 55.792 -1.043 RESID 46 (F): CB 42.057 42.057 41.004 1.053 RESID 46 (F): H 6.912 6.912 8.093 -1.181 RESID 47 (E): N 120.217 120.217 118.757 1.460 RESID 47 (E): HA 4.600 4.600 4.364 0.236 RESID 47 (E): CA 54.771 54.771 55.451 -0.680 RESID 47 (E): CB 32.338 32.338 32.884 -0.546 RESID 47 (E): H 8.271 8.271 8.564 -0.293 RESID 48 (V): N 121.331 121.331 123.011 -1.680 RESID 48 (V): HA 4.734 4.734 4.303 0.431 RESID 48 (V): CA 61.472 61.472 62.265 -0.793 RESID 48 (V): CB 32.699 32.699 32.410 0.289 RESID 48 (V): H 8.625 8.625 8.634 -0.009 RESID 49 (I): N 132.310 132.310 125.922 6.388 RESID 49 (I): HA 4.205 4.205 4.509 -0.304 RESID 49 (I): CA 58.886 58.886 60.248 -1.362 RESID 49 (I): CB 39.037 39.037 42.077 -3.040 RESID 49 (I): H 9.505 9.505 8.321 1.184 RESID 50 (K): N 125.764 125.764 122.723 3.041 RESID 50 (K): HA 5.284 5.284 4.984 0.300 RESID 50 (K): CA 54.802 54.802 55.171 -0.369 RESID 50 (K): CB 34.186 34.186 33.281 0.905 RESID 50 (K): H 8.507 8.507 8.414 0.093 RESID 51 (K): N 124.935 124.935 125.922 -0.987 RESID 51 (K): HA 4.608 4.608 4.571 0.037 RESID 51 (K): CA 54.006 54.006 54.098 -0.092 RESID 51 (K): CB 34.756 34.756 35.558 -0.802 RESID 51 (K): H 9.066 9.066 8.215 0.851 RESID 52 (E): N 124.186 124.186 123.204 0.982 RESID 52 (E): HA 4.621 4.621 4.677 -0.056 RESID 52 (E): CA 55.931 55.931 55.644 0.287 RESID 52 (E): CB 31.036 31.036 30.206 0.830 RESID 52 (E): H 8.777 8.777 8.673 0.104 RESID 53 (N): N 121.687 121.687 121.368 0.319 RESID 53 (N): HA 5.240 5.240 5.032 0.208 RESID 53 (N): CA 49.409 49.409 50.192 -0.783 RESID 53 (N): CB 40.473 40.473 40.172 0.301 RESID 53 (N): H 8.890 8.890 9.085 -0.195 RESID 54 (P): HA 4.587 4.587 4.551 0.036 RESID 54 (P): CA 62.650 62.650 63.753 -1.103 RESID 54 (P): CB 32.219 32.219 30.591 1.628 RESID 55 (N): N 115.629 115.629 119.509 -3.880 RESID 55 (N): HA 4.695 4.695 4.667 0.028 RESID 55 (N): CA 53.685 53.685 53.532 0.153 RESID 55 (N): CB 39.137 39.137 39.855 -0.717 RESID 55 (N): H 8.422 8.422 8.397 0.025 RESID 56 (L): N 121.277 121.277 123.341 -2.064 RESID 56 (L): HA 4.686 4.686 4.435 0.251 RESID 56 (L): CA 52.145 52.145 54.736 -2.591 RESID 56 (L): CB 42.456 42.456 40.964 1.492 RESID 56 (L): H 7.278 7.278 7.460 -0.182 RESID 57 (P): HA 4.298 4.298 4.422 -0.124 RESID 57 (P): CA 61.332 61.332 62.558 -1.226 RESID 57 (P): CB 32.232 32.232 29.598 2.634 RESID 58 (A): N 123.896 123.896 121.505 2.391 RESID 58 (A): HA 3.892 3.892 4.007 -0.115 RESID 58 (A): CA 53.559 53.559 52.373 1.186 RESID 58 (A): CB 19.480 19.480 18.898 0.582 RESID 58 (A): H 8.263 8.263 7.818 0.445 RESID 59 (G): N 110.843 110.843 110.724 0.119 RESID 59 (G): CA 45.339 45.339 45.643 -0.304 RESID 59 (G): H 8.755 8.755 8.445 0.310 RESID 60 (Q): N 121.444 121.444 119.311 2.133 RESID 60 (Q): HA 4.251 4.251 4.483 -0.232 RESID 60 (Q): CA 56.080 56.080 55.237 0.843 RESID 60 (Q): CB 29.876 29.876 31.320 -1.444 RESID 60 (Q): H 7.877 7.877 8.077 -0.200 RESID 61 (E): N 123.364 123.364 124.982 -1.618 RESID 61 (E): HA 5.241 5.241 4.635 0.606 RESID 61 (E): CA 55.012 55.012 55.288 -0.277 RESID 61 (E): CB 32.368 32.368 31.422 0.946 RESID 61 (E): H 8.419 8.419 8.708 -0.289 RESID 62 (N): N 121.499 121.499 123.167 -1.668 RESID 62 (N): HA 5.078 5.078 4.963 0.115 RESID 62 (N): CA 51.617 51.617 52.097 -0.480 RESID 62 (N): CB 40.999 40.999 40.919 0.080 RESID 62 (N): H 9.164 9.164 8.468 0.696 RESID 63 (I): N 125.976 125.976 120.134 5.842 RESID 63 (I): HA 3.979 3.979 4.407 -0.428 RESID 63 (I): CA 61.650 61.650 59.447 2.203 RESID 63 (I): CB 37.404 37.404 36.943 0.461 RESID 63 (I): H 9.032 9.032 8.573 0.459 RESID 64 (I): N 130.073 130.073 127.984 2.089 RESID 64 (I): HA 4.139 4.139 3.956 0.183 RESID 64 (I): CA 60.699 60.699 63.232 -2.533 RESID 64 (I): CB 38.029 38.029 38.469 -0.440 RESID 64 (I): H 8.876 8.876 8.252 0.624 RESID 65 (T): N 116.771 116.771 114.497 2.274 RESID 65 (T): HA 4.349 4.349 4.439 -0.090 RESID 65 (T): CA 60.066 60.066 61.710 -1.644 RESID 65 (T): CB 71.059 71.059 69.595 1.464 RESID 65 (T): H 7.699 7.699 7.628 0.071 RESID 66 (A): N 130.117 130.117 128.334 1.783 RESID 66 (A): HA 3.928 3.928 4.104 -0.176 RESID 66 (A): CA 51.617 51.617 52.715 -1.098 RESID 66 (A): CB 19.653 19.653 19.442 0.211 RESID 66 (A): H 8.579 8.579 8.238 0.341 RESID 67 (G): N 107.619 107.619 108.738 -1.119 RESID 67 (G): CA 43.606 43.606 44.064 -0.458 RESID 67 (G): H 8.387 8.387 7.842 0.545 RESID 68 (V): N 123.776 123.776 123.034 0.742 RESID 68 (V): HA 4.124 4.124 4.073 0.051 RESID 68 (V): CA 60.443 60.443 59.963 0.480 RESID 68 (V): CB 34.972 34.972 36.066 -1.094 RESID 68 (V): H 8.966 8.966 8.281 0.685 RESID 69 (K): N 125.803 125.803 127.001 -1.198 RESID 69 (K): HA 4.448 4.448 4.279 0.169 RESID 69 (K): CA 57.012 57.012 57.735 -0.723 RESID 69 (K): CB 33.410 33.410 32.806 0.604 RESID 69 (K): H 8.799 8.799 8.797 0.002 RESID 70 (G): N 108.188 108.188 113.437 -5.249 RESID 70 (G): CA 43.549 43.549 44.103 -0.554 RESID 70 (G): H 8.858 8.858 8.078 0.780 RESID 71 (E): N 123.030 123.030 118.459 4.571 RESID 71 (E): HA 5.059 5.059 4.653 0.406 RESID 71 (E): CA 56.146 56.146 55.723 0.423 RESID 71 (E): CB 36.142 36.142 34.520 1.622 RESID 71 (E): H 9.538 9.538 8.696 0.842 RESID 72 (R): N 126.426 126.426 122.522 3.904 RESID 72 (R): HA 5.059 5.059 4.872 0.187 RESID 72 (R): CA 54.001 54.001 54.992 -0.991 RESID 72 (R): CB 33.500 33.500 33.770 -0.270 RESID 72 (R): H 9.191 9.191 8.449 0.742 RESID 73 (T): N 120.983 120.983 124.449 -3.466 RESID 73 (T): HA 4.522 4.522 4.517 0.005 RESID 73 (T): CA 60.953 60.953 64.245 -3.292 RESID 73 (T): CB 68.412 68.412 69.590 -1.178 RESID 73 (T): H 9.249 9.249 8.805 0.444 RESID 74 (H): N 125.685 125.685 126.305 -0.620 RESID 74 (H): HA 5.153 5.153 4.496 0.657 RESID 74 (H): CA 54.487 54.487 55.415 -0.928 RESID 74 (H): CB 32.997 32.997 31.270 1.727 RESID 74 (H): H 9.056 9.056 8.654 0.402 RESID 75 (Y): N 123.688 123.688 125.291 -1.603 RESID 75 (Y): HA 4.868 4.868 4.828 0.040 RESID 75 (Y): CA 56.499 56.499 54.416 2.083 RESID 75 (Y): CB 38.425 38.425 36.248 2.177 RESID 75 (Y): H 8.945 8.945 7.683 1.262 RESID 76 (I): N 125.717 125.717 124.439 1.278 RESID 76 (I): HA 4.800 4.800 4.400 0.400 RESID 76 (I): CA 58.787 58.787 59.862 -1.075 RESID 76 (I): CB 42.034 42.034 39.304 2.730 RESID 76 (I): H 9.079 9.079 7.895 1.184 RESID 77 (S): N 120.473 120.473 120.443 0.030 RESID 77 (S): HA 5.183 5.183 4.585 0.598 RESID 77 (S): CA 55.930 55.930 58.247 -2.317 RESID 77 (S): CB 63.118 63.118 63.781 -0.663 RESID 77 (S): H 9.047 9.047 8.340 0.707 RESID 78 (V): N 128.488 128.488 126.712 1.776 RESID 78 (V): HA 4.729 4.729 4.006 0.723 RESID 78 (V): CA 60.517 60.517 63.138 -2.621 RESID 78 (V): CB 33.685 33.685 31.791 1.894 RESID 78 (V): H 9.301 9.301 8.045 1.256 RESID 79 (L): N 129.698 129.698 131.266 -1.568 RESID 79 (L): HA 4.783 4.783 4.695 0.088 RESID 79 (L): CA 53.873 53.873 53.760 0.113 RESID 79 (L): CB 45.605 45.605 41.629 3.976 RESID 79 (L): H 8.553 8.553 8.131 0.422 RESID 80 (T): N 123.276 123.276 120.579 2.697 RESID 80 (T): HA 5.096 5.096 4.415 0.681 RESID 80 (T): CA 60.231 60.231 63.286 -3.055 RESID 80 (T): CB 68.171 68.171 69.425 -1.254 RESID 80 (T): H 8.754 8.754 8.560 0.194 RESID 81 (E): N 125.405 125.405 127.155 -1.750 RESID 81 (E): HA 4.530 4.530 4.467 0.063 RESID 81 (E): CA 55.372 55.372 55.661 -0.289 RESID 81 (E): CB 32.374 32.374 31.395 0.979 RESID 81 (E): H 8.615 8.615 8.585 0.030 RESID 82 (N): N 124.375 124.375 123.383 0.992 RESID 82 (N): HA 4.360 4.360 4.473 -0.113 RESID 82 (N): CA 54.328 54.328 53.483 0.845 RESID 82 (N): CB 37.432 37.432 38.075 -0.644 RESID 82 (N): H 9.559 9.559 8.918 0.641 RESID 83 (G): N 103.733 103.733 104.572 -0.839 RESID 83 (G): CA 45.359 45.359 44.960 0.399 RESID 83 (G): H 8.626 8.626 8.208 0.418 RESID 84 (K): N 121.407 121.407 119.732 1.675 RESID 84 (K): HA 4.698 4.698 4.589 0.109 RESID 84 (K): CA 55.182 55.182 55.324 -0.142 RESID 84 (K): CB 34.807 34.807 35.095 -0.288 RESID 84 (K): H 7.813 7.813 7.658 0.155 RESID 85 (T): N 121.799 121.799 118.440 3.359 RESID 85 (T): HA 5.194 5.194 4.377 0.817 RESID 85 (T): CA 60.472 60.472 61.926 -1.454 RESID 85 (T): CB 69.134 69.134 68.926 0.208 RESID 85 (T): H 8.796 8.796 8.471 0.325 RESID 86 (T): N 122.071 122.071 122.023 0.048 RESID 86 (T): HA 4.535 4.535 4.440 0.095 RESID 86 (T): CA 59.990 59.990 62.054 -2.064 RESID 86 (T): CB 69.856 69.856 70.094 -0.238 RESID 86 (T): H 9.134 9.134 8.047 1.087 RESID 87 (E): N 126.429 126.429 125.347 1.082 RESID 87 (E): HA 5.030 5.030 4.649 0.381 RESID 87 (E): CA 55.029 55.029 54.774 0.255 RESID 87 (E): CB 31.746 31.746 29.625 2.121 RESID 87 (E): H 8.905 8.905 8.581 0.324 RESID 88 (T): N 120.353 120.353 120.600 -0.247 RESID 88 (T): HA 4.450 4.450 4.473 -0.023 RESID 88 (T): CA 60.472 60.472 61.090 -0.618 RESID 88 (T): CB 70.646 70.646 70.391 0.255 RESID 88 (T): H 9.016 9.016 8.384 0.632 RESID 89 (V): N 128.484 128.484 127.641 0.843 RESID 89 (V): HA 3.978 3.978 3.909 0.069 RESID 89 (V): CA 62.471 62.471 63.622 -1.151 RESID 89 (V): CB 31.216 31.216 32.062 -0.846 RESID 89 (V): H 9.054 9.054 8.809 0.245 RESID 90 (L): N 130.587 130.587 129.924 0.663 RESID 90 (L): HA 4.325 4.325 4.577 -0.252 RESID 90 (L): CA 56.129 56.129 54.890 1.239 RESID 90 (L): CB 42.958 42.958 43.148 -0.189 RESID 90 (L): H 9.426 9.426 8.711 0.715 RESID 91 (D): N 114.928 114.928 116.298 -1.370 RESID 91 (D): HA 4.846 4.846 4.682 0.164 RESID 91 (D): CA 53.688 53.688 54.367 -0.679 RESID 91 (D): CB 43.521 43.521 43.582 -0.061 RESID 91 (D): H 7.924 7.924 7.809 0.115 RESID 92 (S): N 117.203 117.203 116.453 0.750 RESID 92 (S): HA 5.519 5.519 2.785 2.734 RESID 92 (S): CA 56.622 56.622 56.242 0.380 RESID 92 (S): CB 63.359 63.359 65.396 -2.037 RESID 92 (S): H 8.376 8.376 7.979 0.397 RESID 93 (Q): N 122.058 122.058 120.728 1.330 RESID 93 (Q): HA 4.731 4.731 4.501 0.230 RESID 93 (Q): CA 54.781 54.781 54.578 0.203 RESID 93 (Q): CB 33.312 33.312 32.234 1.078 RESID 93 (Q): H 9.005 9.005 8.011 0.994 RESID 94 (V): N 125.231 125.231 120.593 4.638 RESID 94 (V): HA 4.233 4.233 4.178 0.055 RESID 94 (V): CA 63.282 63.282 61.853 1.429 RESID 94 (V): CB 30.906 30.906 31.508 -0.602 RESID 94 (V): H 9.085 9.085 8.306 0.779 RESID 95 (T): N 121.170 121.170 122.350 -1.180 RESID 95 (T): HA 4.384 4.384 4.563 -0.179 RESID 95 (T): CA 60.953 60.953 61.158 -0.205 RESID 95 (T): CB 68.653 68.653 68.052 0.601 RESID 95 (T): H 8.521 8.521 8.167 0.354 RESID 96 (K): N 123.236 123.236 121.541 1.695 RESID 96 (K): HA 4.418 4.418 4.075 0.343 RESID 96 (K): CA 56.418 56.418 56.625 -0.207 RESID 96 (K): CB 35.690 35.690 31.160 4.530 RESID 96 (K): H 7.912 7.912 8.277 -0.365 RESID 97 (E): N 125.835 125.835 120.767 5.068 RESID 97 (E): HA 4.151 4.151 4.061 0.090 RESID 97 (E): CA 56.412 56.412 57.389 -0.977 RESID 97 (E): CB 29.948 29.948 30.025 -0.077 RESID 97 (E): H 8.665 8.665 8.551 0.114 RESID 98 (V): N 122.204 122.204 126.725 -4.521 RESID 98 (V): HA 3.915 3.915 4.138 -0.223 RESID 98 (V): CA 60.208 60.208 62.861 -2.653 RESID 98 (V): CB 33.692 33.692 32.402 1.290 RESID 98 (V): H 8.339 8.339 8.361 -0.022 RESID 99 (I): N 127.874 127.874 130.018 -2.144 RESID 99 (I): HA 4.197 4.197 3.966 0.231 RESID 99 (I): CA 60.606 60.606 60.843 -0.237 RESID 99 (I): CB 39.186 39.186 36.876 2.310 RESID 99 (I): H 8.608 8.608 7.994 0.614 RESID 100 (N): N 123.343 123.343 127.099 -3.756 RESID 100 (N): HA 4.914 4.914 4.912 0.002 RESID 100 (N): CA 53.704 53.704 51.841 1.863 RESID 100 (N): CB 37.731 37.731 39.311 -1.580 RESID 100 (N): H 8.446 8.446 8.483 -0.037 RESID 101 (Q): N 120.980 120.980 122.833 -1.853 RESID 101 (Q): HA 4.325 4.325 4.429 -0.104 RESID 101 (Q): CA 54.659 54.659 56.404 -1.744 RESID 101 (Q): CB 31.616 31.616 29.324 2.292 RESID 101 (Q): H 8.254 8.254 8.673 -0.419 RESID 102 (V): N 127.057 127.057 121.258 5.799 RESID 102 (V): HA 4.965 4.965 4.457 0.508 RESID 102 (V): CA 60.264 60.264 60.845 -0.581 RESID 102 (V): CB 33.626 33.626 32.028 1.598 RESID 102 (V): H 8.742 8.742 7.908 0.834 RESID 103 (V): N 127.794 127.794 121.758 6.036 RESID 103 (V): HA 4.812 4.812 4.950 -0.138 RESID 103 (V): CA 58.547 58.547 59.789 -1.242 RESID 103 (V): CB 35.718 35.718 33.438 2.280 RESID 103 (V): H 9.160 9.160 7.600 1.560 RESID 104 (E): N 125.160 125.160 127.593 -2.433 RESID 104 (E): HA 5.513 5.513 4.694 0.819 RESID 104 (E): CA 53.721 53.721 55.754 -2.033 RESID 104 (E): CB 32.383 32.383 29.840 2.542 RESID 104 (E): H 9.085 9.085 8.747 0.338 RESID 105 (V): N 117.602 117.602 125.613 -8.011 RESID 105 (V): HA 5.241 5.241 4.721 0.520 RESID 105 (V): CA 57.055 57.055 61.006 -3.951 RESID 105 (V): CB 35.204 35.204 32.621 2.583 RESID 105 (V): H 8.536 8.536 9.111 -0.575 RESID 106 (G): N 111.023 111.023 112.444 -1.421 RESID 106 (G): CA 46.117 46.117 45.335 0.782 RESID 106 (G): H 8.635 8.635 7.998 0.637 RESID 107 (A): N 127.369 127.369 128.126 -0.757 RESID 107 (A): HA 4.515 4.515 4.114 0.401 RESID 107 (A): CA 50.477 50.477 52.148 -1.671 RESID 107 (A): CB 19.924 19.924 17.670 2.254 RESID 107 (A): H 7.929 7.929 7.749 0.180 RESID 108 (P): HA 4.494 4.494 4.281 0.213 RESID 108 (P): CA 61.698 61.698 65.384 -3.686 RESID 108 (P): CB 31.900 31.900 32.282 -0.382 RESID 109 (V): N 119.821 119.821 110.159 9.662 RESID 109 (V): HA 4.092 4.092 4.291 -0.199 RESID 109 (V): CA 60.949 60.949 62.394 -1.445 RESID 109 (V): CB 32.389 32.389 32.026 0.363 RESID 109 (V): H 8.303 8.303 7.390 0.913 RESID 110 (T): N 118.171 118.171 114.782 3.389 RESID 110 (T): HA 4.338 4.338 4.279 0.059 RESID 110 (T): CA 59.028 59.028 62.668 -3.640 RESID 110 (T): CB 67.676 67.676 68.095 -0.419 RESID 110 (T): H 8.209 8.209 8.109 0.100 N HA C CA CB H RESID 10 (S): ----- -0.486 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -1.843 -1.062 ----- RESID 12 (G): 1.964 ----- ----- 0.630 ----- -0.159 RESID 13 (L): -2.903 -0.030 ----- 0.943 1.592 0.043 RESID 14 (V): -2.391 ----- ----- ----- ----- -0.519 RESID 16 (R): 3.915 -0.104 ----- 0.649 -0.382 0.300 RESID 20 (M): ----- 0.012 ----- -0.352 -1.436 ----- RESID 21 (S): -2.582 0.079 ----- -2.206 -1.245 0.117 RESID 22 (L): 6.357 -0.420 ----- 0.115 -0.295 -0.045 RESID 23 (D): 3.702 -0.245 ----- 1.043 -0.540 0.499 RESID 24 (E): 2.895 0.121 ----- 0.273 -1.101 -0.138 RESID 25 (N): 0.525 -0.040 ----- 0.221 0.180 0.190 RESID 26 (E): 0.668 -0.218 ----- 0.726 -1.482 -0.484 RESID 27 (V): -1.733 -0.220 ----- -0.252 1.068 -0.391 RESID 28 (A): 5.142 -0.005 ----- -0.262 1.643 0.225 RESID 29 (A): -0.294 0.097 ----- -0.491 1.507 0.013 RESID 30 (N): 2.398 0.006 ----- 0.220 -0.583 0.159 RESID 31 (V): 3.452 0.369 ----- -2.714 0.946 0.239 RESID 32 (E): 4.009 -0.100 ----- 0.075 -0.273 -0.193 RESID 33 (T): -1.048 0.251 ----- -1.934 -0.573 0.427 RESID 34 (R): 3.929 0.664 ----- -2.576 1.315 -0.169 RESID 35 (P): ----- 0.290 ----- -1.862 -0.120 ----- RESID 36 (E): 5.208 0.030 ----- 0.159 0.752 0.593 RESID 37 (L): 2.443 0.712 ----- -0.048 -0.120 -0.235 RESID 38 (I): -4.491 0.154 ----- -1.870 1.119 0.783 RESID 39 (T): -1.990 0.413 ----- -3.377 -0.440 -0.161 RESID 40 (R): 0.911 0.087 ----- 0.260 2.108 -0.534 RESID 41 (T): -5.102 0.509 ----- -2.514 0.740 -0.156 RESID 42 (E): -5.691 0.190 ----- 0.409 2.963 0.844 RESID 43 (E): 1.431 0.480 ----- -1.230 2.109 0.175 RESID 44 (I): -3.855 0.085 ----- -2.251 2.393 -0.120 RESID 45 (P): ----- -0.404 ----- -0.249 0.082 ----- RESID 46 (F): -1.782 -0.095 ----- -1.043 1.053 -1.181 RESID 47 (E): 1.460 0.236 ----- -0.680 -0.546 -0.293 RESID 48 (V): -1.680 0.431 ----- -0.793 0.289 -0.009 RESID 49 (I): 6.388 -0.304 ----- -1.362 -3.040 1.184 RESID 50 (K): 3.041 0.300 ----- -0.369 0.905 0.093 RESID 51 (K): -0.987 0.037 ----- -0.092 -0.802 0.851 RESID 52 (E): 0.982 -0.056 ----- 0.287 0.830 0.104 RESID 53 (N): 0.319 0.208 ----- -0.783 0.301 -0.195 RESID 54 (P): ----- 0.036 ----- -1.103 1.628 ----- RESID 55 (N): -3.880 0.028 ----- 0.153 -0.717 0.025 RESID 56 (L): -2.064 0.251 ----- -2.591 1.492 -0.182 RESID 57 (P): ----- -0.124 ----- -1.226 2.634 ----- RESID 58 (A): 2.391 -0.115 ----- 1.186 0.582 0.445 RESID 59 (G): 0.119 ----- ----- -0.304 ----- 0.310 RESID 60 (Q): 2.133 -0.232 ----- 0.843 -1.444 -0.200 RESID 61 (E): -1.618 0.606 ----- -0.277 0.946 -0.289 RESID 62 (N): -1.668 0.115 ----- -0.480 0.080 0.696 RESID 63 (I): 5.842 -0.428 ----- 2.203 0.461 0.459 RESID 64 (I): 2.089 0.183 ----- -2.533 -0.440 0.624 RESID 65 (T): 2.274 -0.090 ----- -1.644 1.464 0.071 RESID 66 (A): 1.783 -0.176 ----- -1.098 0.211 0.341 RESID 67 (G): -1.119 ----- ----- -0.458 ----- 0.545 RESID 68 (V): 0.742 0.051 ----- 0.480 -1.094 0.685 RESID 69 (K): -1.198 0.169 ----- -0.723 0.604 0.002 RESID 70 (G): -5.249 ----- ----- -0.554 ----- 0.780 RESID 71 (E): 4.571 0.406 ----- 0.423 1.622 0.842 RESID 72 (R): 3.904 0.187 ----- -0.991 -0.270 0.742 RESID 73 (T): -3.466 0.005 ----- -3.292 -1.178 0.444 RESID 74 (H): -0.620 0.657 ----- -0.928 1.727 0.402 RESID 75 (Y): -1.603 0.040 ----- 2.083 2.177 1.262 RESID 76 (I): 1.278 0.400 ----- -1.075 2.730 1.184 RESID 77 (S): 0.030 0.598 ----- -2.317 -0.663 0.707 RESID 78 (V): 1.776 0.723 ----- -2.621 1.894 1.256 RESID 79 (L): -1.568 0.088 ----- 0.113 3.976 0.422 RESID 80 (T): 2.697 0.681 ----- -3.055 -1.254 0.194 RESID 81 (E): -1.750 0.063 ----- -0.289 0.979 0.030 RESID 82 (N): 0.992 -0.113 ----- 0.845 -0.644 0.641 RESID 83 (G): -0.839 ----- ----- 0.399 ----- 0.418 RESID 84 (K): 1.675 0.109 ----- -0.142 -0.288 0.155 RESID 85 (T): 3.359 0.817 ----- -1.454 0.208 0.325 RESID 86 (T): 0.048 0.095 ----- -2.064 -0.238 1.087 RESID 87 (E): 1.082 0.381 ----- 0.255 2.121 0.324 RESID 88 (T): -0.247 -0.023 ----- -0.618 0.255 0.632 RESID 89 (V): 0.843 0.069 ----- -1.151 -0.846 0.245 RESID 90 (L): 0.663 -0.252 ----- 1.239 -0.189 0.715 RESID 91 (D): -1.370 0.164 ----- -0.679 -0.061 0.115 RESID 92 (S): 0.750 2.734 ----- 0.380 -2.037 0.397 RESID 93 (Q): 1.330 0.230 ----- 0.203 1.078 0.994 RESID 94 (V): 4.638 0.055 ----- 1.429 -0.602 0.779 RESID 95 (T): -1.180 -0.179 ----- -0.205 0.601 0.354 RESID 96 (K): 1.695 0.343 ----- -0.207 4.530 -0.365 RESID 97 (E): 5.068 0.090 ----- -0.977 -0.077 0.114 RESID 98 (V): -4.521 -0.223 ----- -2.653 1.290 -0.022 RESID 99 (I): -2.144 0.231 ----- -0.237 2.310 0.614 RESID 100 (N): -3.756 0.002 ----- 1.863 -1.580 -0.037 RESID 101 (Q): -1.853 -0.104 ----- -1.744 2.292 -0.419 RESID 102 (V): 5.799 0.508 ----- -0.581 1.598 0.834 RESID 103 (V): 6.036 -0.138 ----- -1.242 2.280 1.560 RESID 104 (E): -2.433 0.819 ----- -2.033 2.542 0.338 RESID 105 (V): -8.011 0.520 ----- -3.951 2.583 -0.575 RESID 106 (G): -1.421 ----- ----- 0.782 ----- 0.637 RESID 107 (A): -0.757 0.401 ----- -1.671 2.254 0.180 RESID 108 (P): ----- 0.213 ----- -3.686 -0.382 ----- RESID 109 (V): 9.662 -0.199 ----- -1.445 0.363 0.913 RESID 110 (T): 3.389 0.059 ----- -3.640 -0.419 0.100 DATA CS_STAT_INFO N RMS: 3.201 ppm Count: 90 Average Difference: -0.547 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 101 Average Difference: -0.118 +/- 0.450 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: 1.511 ppm Count: 95 Average Difference: 0.718 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 89 Average Difference: -0.527 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 90 Average Difference: -0.277 +/- 0.483 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 110.063 0.340 RESID 2 (G): H 8.459 8.459 8.543 -0.084 RESID 10 (S): HA 4.435 4.435 4.179 0.256 RESID 11 (S): CA 57.649 57.649 58.440 -0.791 RESID 11 (S): CB 62.672 62.672 63.304 -0.632 RESID 12 (G): N 110.471 110.471 108.150 2.321 RESID 12 (G): CA 45.312 45.312 45.163 0.149 RESID 12 (G): H 8.365 8.365 8.490 -0.125 RESID 13 (L): N 121.432 121.432 118.485 2.947 RESID 13 (L): HA 4.327 4.327 4.479 -0.152 RESID 13 (L): CA 55.573 55.573 54.206 1.367 RESID 13 (L): CB 42.428 42.428 43.564 -1.136 RESID 13 (L): H 8.024 8.024 7.848 0.176 RESID 14 (V): N 122.309 122.309 118.631 3.678 RESID 14 (V): H 8.062 8.062 8.137 -0.075 RESID 16 (R): N 121.951 121.951 120.305 1.646 RESID 16 (R): HA 4.312 4.312 4.252 0.060 RESID 16 (R): CA 56.102 56.102 57.358 -1.256 RESID 16 (R): CB 30.891 30.891 30.216 0.675 RESID 16 (R): H 8.465 8.465 8.179 0.286 RESID 20 (M): HA 4.435 4.435 4.711 -0.276 RESID 20 (M): CA 55.500 55.500 55.019 0.481 RESID 20 (M): CB 32.070 32.070 32.951 -0.881 RESID 21 (S): N 117.005 117.005 118.986 -1.981 RESID 21 (S): HA 4.435 4.435 4.690 -0.255 RESID 21 (S): CA 57.066 57.066 57.818 -0.752 RESID 21 (S): CB 62.566 62.566 64.056 -1.490 RESID 21 (S): H 8.332 8.332 8.340 -0.008 RESID 22 (L): N 124.083 124.083 128.399 -4.316 RESID 22 (L): HA 4.348 4.348 4.561 -0.213 RESID 22 (L): CA 55.471 55.471 55.016 0.455 RESID 22 (L): CB 42.322 42.322 41.492 0.830 RESID 22 (L): H 8.340 8.340 8.775 -0.435 RESID 23 (D): N 120.867 120.867 122.278 -1.411 RESID 23 (D): HA 4.566 4.566 4.707 -0.141 RESID 23 (D): CA 54.687 54.687 55.180 -0.493 RESID 23 (D): CB 41.553 41.553 41.440 0.113 RESID 23 (D): H 8.312 8.312 8.434 -0.122 RESID 24 (E): N 121.470 121.470 121.150 0.320 RESID 24 (E): HA 4.566 4.566 4.520 0.046 RESID 24 (E): CA 56.921 56.921 55.963 0.958 RESID 24 (E): CB 30.015 30.015 29.478 0.537 RESID 24 (E): H 8.411 8.411 8.415 -0.004 RESID 25 (N): N 118.582 118.582 117.936 0.646 RESID 25 (N): HA 4.707 4.707 4.428 0.279 RESID 25 (N): CA 53.593 53.593 54.346 -0.753 RESID 25 (N): CB 39.188 39.188 38.743 0.445 RESID 25 (N): H 8.436 8.436 8.529 -0.093 RESID 26 (E): N 121.262 121.262 119.124 2.138 RESID 26 (E): HA 4.247 4.247 4.363 -0.116 RESID 26 (E): CA 56.310 56.310 56.233 0.077 RESID 26 (E): CB 30.342 30.342 29.666 0.676 RESID 26 (E): H 8.196 8.196 8.484 -0.288 RESID 27 (V): N 121.381 121.381 120.067 1.314 RESID 27 (V): HA 4.036 4.036 4.217 -0.181 RESID 27 (V): CA 62.396 62.396 62.441 -0.045 RESID 27 (V): CB 32.770 32.770 30.696 2.074 RESID 27 (V): H 8.092 8.092 8.156 -0.064 RESID 28 (A): N 127.549 127.549 130.424 -2.875 RESID 28 (A): HA 4.300 4.300 4.339 -0.039 RESID 28 (A): CA 52.388 52.388 52.593 -0.205 RESID 28 (A): CB 20.383 20.383 19.730 0.653 RESID 28 (A): H 8.280 8.280 8.646 -0.366 RESID 29 (A): N 122.963 122.963 121.496 1.467 RESID 29 (A): HA 4.257 4.257 4.364 -0.107 RESID 29 (A): CA 52.737 52.737 51.712 1.024 RESID 29 (A): CB 20.585 20.585 19.929 0.656 RESID 29 (A): H 8.182 8.182 7.841 0.341 RESID 30 (N): N 117.863 117.863 121.291 -3.428 RESID 30 (N): HA 4.697 4.697 4.886 -0.189 RESID 30 (N): CA 53.107 53.107 52.334 0.773 RESID 30 (N): CB 38.876 38.876 37.407 1.469 RESID 30 (N): H 8.323 8.323 8.778 -0.455 RESID 31 (V): N 120.074 120.074 117.355 2.719 RESID 31 (V): HA 4.131 4.131 3.976 0.155 RESID 31 (V): CA 60.983 60.983 62.498 -1.515 RESID 31 (V): CB 32.827 32.827 32.704 0.123 RESID 31 (V): H 8.041 8.041 7.551 0.490 RESID 32 (E): N 124.378 124.378 119.655 4.723 RESID 32 (E): HA 4.339 4.339 4.448 -0.109 RESID 32 (E): CA 56.728 56.728 55.666 1.062 RESID 32 (E): CB 30.439 30.439 30.967 -0.528 RESID 32 (E): H 8.487 8.487 8.256 0.231 RESID 33 (T): N 116.772 116.772 113.151 3.621 RESID 33 (T): HA 4.312 4.312 4.033 0.279 RESID 33 (T): CA 60.472 60.472 62.535 -2.063 RESID 33 (T): CB 68.412 68.412 68.738 -0.326 RESID 33 (T): H 8.224 8.224 8.287 -0.063 RESID 34 (R): N 124.955 124.955 123.086 1.869 RESID 34 (R): HA 4.732 4.732 4.439 0.293 RESID 34 (R): CA 53.635 53.635 55.470 -1.835 RESID 34 (R): CB 30.581 30.581 30.198 0.383 RESID 34 (R): H 8.438 8.438 8.425 0.013 RESID 35 (P): HA 4.667 4.667 4.408 0.259 RESID 35 (P): CA 61.995 61.995 62.675 -0.680 RESID 35 (P): CB 32.459 32.459 32.469 -0.010 RESID 36 (E): N 121.398 121.398 119.222 2.176 RESID 36 (E): HA 4.509 4.509 4.407 0.102 RESID 36 (E): CA 55.563 55.563 56.289 -0.726 RESID 36 (E): CB 31.628 31.628 29.715 1.913 RESID 36 (E): H 8.663 8.663 8.542 0.121 RESID 37 (L): N 125.233 125.233 125.801 -0.568 RESID 37 (L): HA 5.240 5.240 4.299 0.941 RESID 37 (L): CA 54.120 54.120 54.752 -0.632 RESID 37 (L): CB 42.407 42.407 41.406 1.001 RESID 37 (L): H 8.352 8.352 8.594 -0.242 RESID 38 (I): N 121.904 121.904 123.817 -1.913 RESID 38 (I): HA 4.775 4.775 4.765 0.010 RESID 38 (I): CA 58.065 58.065 59.600 -1.535 RESID 38 (I): CB 41.790 41.790 40.394 1.396 RESID 38 (I): H 9.224 9.224 8.387 0.837 RESID 39 (T): N 111.692 111.692 112.127 -0.435 RESID 39 (T): HA 5.443 5.443 5.254 0.189 RESID 39 (T): CA 57.825 57.825 61.180 -3.355 RESID 39 (T): CB 70.337 70.337 71.148 -0.811 RESID 39 (T): H 8.077 8.077 8.253 -0.176 RESID 40 (R): N 121.666 121.666 122.932 -1.266 RESID 40 (R): HA 4.707 4.707 4.683 0.024 RESID 40 (R): CA 55.674 55.674 55.300 0.374 RESID 40 (R): CB 34.932 34.932 33.696 1.236 RESID 40 (R): H 8.558 8.558 9.255 -0.697 RESID 41 (T): N 115.335 115.335 118.783 -3.448 RESID 41 (T): HA 5.345 5.345 4.783 0.562 RESID 41 (T): CA 59.028 59.028 61.519 -2.490 RESID 41 (T): CB 70.332 70.332 70.025 0.307 RESID 41 (T): H 8.532 8.532 8.665 -0.133 RESID 42 (E): N 122.278 122.278 127.862 -5.584 RESID 42 (E): HA 4.705 4.705 4.544 0.161 RESID 42 (E): CA 54.318 54.318 54.034 0.284 RESID 42 (E): CB 33.984 33.984 31.067 2.917 RESID 42 (E): H 9.049 9.049 8.642 0.407 RESID 43 (E): N 122.782 122.782 121.941 0.841 RESID 43 (E): HA 4.659 4.659 4.206 0.453 RESID 43 (E): CA 56.074 56.074 56.627 -0.553 RESID 43 (E): CB 31.559 31.559 28.349 3.210 RESID 43 (E): H 8.722 8.722 8.658 0.064 RESID 44 (I): N 123.255 123.255 126.712 -3.457 RESID 44 (I): HA 4.557 4.557 4.467 0.090 RESID 44 (I): CA 55.622 55.622 58.059 -2.437 RESID 44 (I): CB 40.902 40.902 38.409 2.493 RESID 44 (I): H 7.740 7.740 7.907 -0.167 RESID 45 (P): HA 4.177 4.177 4.620 -0.443 RESID 45 (P): CA 61.978 61.978 62.089 -0.111 RESID 45 (P): CB 32.314 32.314 32.458 -0.144 RESID 46 (F): N 114.670 114.670 119.032 -4.362 RESID 46 (F): HA 4.913 4.913 4.772 0.141 RESID 46 (F): CA 54.749 54.749 56.147 -1.398 RESID 46 (F): CB 42.057 42.057 40.459 1.598 RESID 46 (F): H 6.912 6.912 8.241 -1.329 RESID 47 (E): N 120.217 120.217 120.237 -0.020 RESID 47 (E): HA 4.600 4.600 4.347 0.253 RESID 47 (E): CA 54.771 54.771 55.174 -0.403 RESID 47 (E): CB 32.338 32.338 32.328 0.010 RESID 47 (E): H 8.271 8.271 8.773 -0.502 RESID 48 (V): N 121.331 121.331 124.804 -3.473 RESID 48 (V): HA 4.734 4.734 4.359 0.376 RESID 48 (V): CA 61.472 61.472 62.973 -1.501 RESID 48 (V): CB 32.699 32.699 32.604 0.095 RESID 48 (V): H 8.625 8.625 8.474 0.151 RESID 49 (I): N 132.310 132.310 128.743 3.567 RESID 49 (I): HA 4.205 4.205 4.395 -0.190 RESID 49 (I): CA 58.886 58.886 60.122 -1.236 RESID 49 (I): CB 39.037 39.037 41.638 -2.601 RESID 49 (I): H 9.505 9.505 8.121 1.384 RESID 50 (K): N 125.764 125.764 123.621 2.143 RESID 50 (K): HA 5.284 5.284 4.973 0.311 RESID 50 (K): CA 54.802 54.802 54.725 0.077 RESID 50 (K): CB 34.186 34.186 32.772 1.414 RESID 50 (K): H 8.507 8.507 8.450 0.057 RESID 51 (K): N 124.935 124.935 125.163 -0.228 RESID 51 (K): HA 4.608 4.608 4.371 0.237 RESID 51 (K): CA 54.006 54.006 55.539 -1.533 RESID 51 (K): CB 34.756 34.756 34.515 0.241 RESID 51 (K): H 9.066 9.066 8.023 1.043 RESID 52 (E): N 124.186 124.186 121.319 2.867 RESID 52 (E): HA 4.621 4.621 5.052 -0.431 RESID 52 (E): CA 55.931 55.931 54.268 1.663 RESID 52 (E): CB 31.036 31.036 30.443 0.593 RESID 52 (E): H 8.777 8.777 8.541 0.236 RESID 53 (N): N 121.687 121.687 124.051 -2.364 RESID 53 (N): HA 5.240 5.240 5.092 0.148 RESID 53 (N): CA 49.409 49.409 49.877 -0.468 RESID 53 (N): CB 40.473 40.473 39.371 1.101 RESID 53 (N): H 8.890 8.890 8.061 0.829 RESID 54 (P): HA 4.587 4.587 4.406 0.181 RESID 54 (P): CA 62.650 62.650 63.943 -1.293 RESID 54 (P): CB 32.219 32.219 32.051 0.168 RESID 55 (N): N 115.629 115.629 115.675 -0.046 RESID 55 (N): HA 4.695 4.695 4.699 -0.004 RESID 55 (N): CA 53.685 53.685 52.438 1.247 RESID 55 (N): CB 39.137 39.137 38.176 0.961 RESID 55 (N): H 8.422 8.422 8.298 0.124 RESID 56 (L): N 121.277 121.277 122.162 -0.885 RESID 56 (L): HA 4.686 4.686 4.743 -0.057 RESID 56 (L): CA 52.145 52.145 51.646 0.499 RESID 56 (L): CB 42.456 42.456 43.212 -0.756 RESID 56 (L): H 7.278 7.278 7.319 -0.041 RESID 57 (P): HA 4.298 4.298 4.479 -0.181 RESID 57 (P): CA 61.332 61.332 62.389 -1.056 RESID 57 (P): CB 32.232 32.232 31.470 0.762 RESID 58 (A): N 123.896 123.896 119.856 4.040 RESID 58 (A): HA 3.892 3.892 4.132 -0.240 RESID 58 (A): CA 53.559 53.559 52.654 0.905 RESID 58 (A): CB 19.480 19.480 18.567 0.913 RESID 58 (A): H 8.263 8.263 7.482 0.781 RESID 59 (G): N 110.843 110.843 110.712 0.131 RESID 59 (G): CA 45.339 45.339 45.567 -0.228 RESID 59 (G): H 8.755 8.755 8.701 0.054 RESID 60 (Q): N 121.444 121.444 119.394 2.050 RESID 60 (Q): HA 4.251 4.251 4.503 -0.252 RESID 60 (Q): CA 56.080 56.080 55.161 0.919 RESID 60 (Q): CB 29.876 29.876 31.200 -1.324 RESID 60 (Q): H 7.877 7.877 7.867 0.010 RESID 61 (E): N 123.364 123.364 125.979 -2.615 RESID 61 (E): HA 5.241 5.241 4.772 0.469 RESID 61 (E): CA 55.012 55.012 55.659 -0.647 RESID 61 (E): CB 32.368 32.368 30.995 1.373 RESID 61 (E): H 8.419 8.419 8.715 -0.296 RESID 62 (N): N 121.499 121.499 123.121 -1.622 RESID 62 (N): HA 5.078 5.078 4.958 0.120 RESID 62 (N): CA 51.617 51.617 52.785 -1.168 RESID 62 (N): CB 40.999 40.999 40.435 0.564 RESID 62 (N): H 9.164 9.164 8.323 0.841 RESID 63 (I): N 125.976 125.976 122.970 3.006 RESID 63 (I): HA 3.979 3.979 4.488 -0.509 RESID 63 (I): CA 61.650 61.650 61.851 -0.201 RESID 63 (I): CB 37.404 37.404 38.628 -1.224 RESID 63 (I): H 9.032 9.032 8.660 0.372 RESID 64 (I): N 130.073 130.073 127.275 2.798 RESID 64 (I): HA 4.139 4.139 4.248 -0.109 RESID 64 (I): CA 60.699 60.699 62.426 -1.727 RESID 64 (I): CB 38.029 38.029 39.196 -1.167 RESID 64 (I): H 8.876 8.876 8.970 -0.094 RESID 65 (T): N 116.771 116.771 116.940 -0.169 RESID 65 (T): HA 4.349 4.349 4.499 -0.150 RESID 65 (T): CA 60.066 60.066 61.391 -1.325 RESID 65 (T): CB 71.059 71.059 70.264 0.795 RESID 65 (T): H 7.699 7.699 7.506 0.193 RESID 66 (A): N 130.117 130.117 129.067 1.050 RESID 66 (A): HA 3.928 3.928 4.099 -0.171 RESID 66 (A): CA 51.617 51.617 52.631 -1.014 RESID 66 (A): CB 19.653 19.653 19.497 0.157 RESID 66 (A): H 8.579 8.579 8.352 0.227 RESID 67 (G): N 107.619 107.619 106.343 1.276 RESID 67 (G): CA 43.606 43.606 43.666 -0.060 RESID 67 (G): H 8.387 8.387 7.819 0.568 RESID 68 (V): N 123.776 123.776 123.259 0.517 RESID 68 (V): HA 4.124 4.124 4.252 -0.128 RESID 68 (V): CA 60.443 60.443 59.989 0.454 RESID 68 (V): CB 34.972 34.972 36.327 -1.355 RESID 68 (V): H 8.966 8.966 8.085 0.881 RESID 69 (K): N 125.803 125.803 125.409 0.394 RESID 69 (K): HA 4.448 4.448 4.352 0.096 RESID 69 (K): CA 57.012 57.012 57.442 -0.430 RESID 69 (K): CB 33.410 33.410 31.993 1.417 RESID 69 (K): H 8.799 8.799 8.715 0.084 RESID 70 (G): N 108.188 108.188 114.344 -6.156 RESID 70 (G): CA 43.549 43.549 45.120 -1.571 RESID 70 (G): H 8.858 8.858 8.229 0.629 RESID 71 (E): N 123.030 123.030 119.228 3.802 RESID 71 (E): HA 5.059 5.059 4.648 0.411 RESID 71 (E): CA 56.146 56.146 56.615 -0.469 RESID 71 (E): CB 36.142 36.142 31.947 4.195 RESID 71 (E): H 9.538 9.538 8.273 1.265 RESID 72 (R): N 126.426 126.426 126.050 0.376 RESID 72 (R): HA 5.059 5.059 4.817 0.242 RESID 72 (R): CA 54.001 54.001 54.570 -0.569 RESID 72 (R): CB 33.500 33.500 32.401 1.099 RESID 72 (R): H 9.191 9.191 8.099 1.092 RESID 73 (T): N 120.983 120.983 121.987 -1.004 RESID 73 (T): HA 4.522 4.522 4.522 0.000 RESID 73 (T): CA 60.953 60.953 64.774 -3.821 RESID 73 (T): CB 68.412 68.412 69.862 -1.450 RESID 73 (T): H 9.249 9.249 8.420 0.829 RESID 74 (H): N 125.685 125.685 124.788 0.897 RESID 74 (H): HA 5.153 5.153 4.520 0.633 RESID 74 (H): CA 54.487 54.487 55.389 -0.902 RESID 74 (H): CB 32.997 32.997 31.888 1.109 RESID 74 (H): H 9.056 9.056 9.072 -0.016 RESID 75 (Y): N 123.688 123.688 125.122 -1.434 RESID 75 (Y): HA 4.868 4.868 5.053 -0.185 RESID 75 (Y): CA 56.499 56.499 54.131 2.368 RESID 75 (Y): CB 38.425 38.425 36.350 2.075 RESID 75 (Y): H 8.945 8.945 7.703 1.242 RESID 76 (I): N 125.717 125.717 124.383 1.334 RESID 76 (I): HA 4.800 4.800 4.252 0.548 RESID 76 (I): CA 58.787 58.787 60.911 -2.124 RESID 76 (I): CB 42.034 42.034 39.664 2.370 RESID 76 (I): H 9.079 9.079 8.004 1.075 RESID 77 (S): N 120.473 120.473 119.996 0.477 RESID 77 (S): HA 5.183 5.183 4.811 0.372 RESID 77 (S): CA 55.930 55.930 57.172 -1.242 RESID 77 (S): CB 63.118 63.118 63.764 -0.646 RESID 77 (S): H 9.047 9.047 8.138 0.909 RESID 78 (V): N 128.488 128.488 122.562 5.926 RESID 78 (V): HA 4.729 4.729 4.284 0.445 RESID 78 (V): CA 60.517 60.517 61.541 -1.024 RESID 78 (V): CB 33.685 33.685 31.794 1.891 RESID 78 (V): H 9.301 9.301 7.967 1.334 RESID 79 (L): N 129.698 129.698 130.415 -0.717 RESID 79 (L): HA 4.783 4.783 4.828 -0.045 RESID 79 (L): CA 53.873 53.873 53.065 0.808 RESID 79 (L): CB 45.605 45.605 42.919 2.686 RESID 79 (L): H 8.553 8.553 8.125 0.428 RESID 80 (T): N 123.276 123.276 122.525 0.751 RESID 80 (T): HA 5.096 5.096 4.210 0.886 RESID 80 (T): CA 60.231 60.231 62.682 -2.451 RESID 80 (T): CB 68.171 68.171 68.351 -0.180 RESID 80 (T): H 8.754 8.754 8.748 0.006 RESID 81 (E): N 125.405 125.405 127.241 -1.836 RESID 81 (E): HA 4.530 4.530 4.032 0.498 RESID 81 (E): CA 55.372 55.372 57.144 -1.772 RESID 81 (E): CB 32.374 32.374 29.356 3.018 RESID 81 (E): H 8.615 8.615 8.402 0.213 RESID 82 (N): N 124.375 124.375 123.887 0.488 RESID 82 (N): HA 4.360 4.360 4.405 -0.045 RESID 82 (N): CA 54.328 54.328 55.527 -1.199 RESID 82 (N): CB 37.432 37.432 37.715 -0.283 RESID 82 (N): H 9.559 9.559 8.589 0.970 RESID 83 (G): N 103.733 103.733 106.849 -3.116 RESID 83 (G): CA 45.359 45.359 45.791 -0.432 RESID 83 (G): H 8.626 8.626 8.321 0.305 RESID 84 (K): N 121.407 121.407 120.133 1.274 RESID 84 (K): HA 4.698 4.698 4.511 0.187 RESID 84 (K): CA 55.182 55.182 55.097 0.085 RESID 84 (K): CB 34.807 34.807 35.080 -0.273 RESID 84 (K): H 7.813 7.813 7.753 0.060 RESID 85 (T): N 121.799 121.799 121.341 0.458 RESID 85 (T): HA 5.194 5.194 4.362 0.832 RESID 85 (T): CA 60.472 60.472 61.916 -1.444 RESID 85 (T): CB 69.134 69.134 69.285 -0.151 RESID 85 (T): H 8.796 8.796 8.378 0.418 RESID 86 (T): N 122.071 122.071 118.735 3.336 RESID 86 (T): HA 4.535 4.535 4.611 -0.076 RESID 86 (T): CA 59.990 59.990 60.093 -0.102 RESID 86 (T): CB 69.856 69.856 70.760 -0.904 RESID 86 (T): H 9.134 9.134 8.172 0.962 RESID 87 (E): N 126.429 126.429 123.743 2.686 RESID 87 (E): HA 5.030 5.030 4.440 0.590 RESID 87 (E): CA 55.029 55.029 56.069 -1.040 RESID 87 (E): CB 31.746 31.746 29.701 2.045 RESID 87 (E): H 8.905 8.905 8.709 0.196 RESID 88 (T): N 120.353 120.353 120.730 -0.377 RESID 88 (T): HA 4.450 4.450 4.503 -0.053 RESID 88 (T): CA 60.472 60.472 61.657 -1.185 RESID 88 (T): CB 70.646 70.646 70.338 0.308 RESID 88 (T): H 9.016 9.016 8.561 0.455 RESID 89 (V): N 128.484 128.484 126.478 2.006 RESID 89 (V): HA 3.978 3.978 3.880 0.098 RESID 89 (V): CA 62.471 62.471 64.228 -1.757 RESID 89 (V): CB 31.216 31.216 31.541 -0.325 RESID 89 (V): H 9.054 9.054 8.746 0.308 RESID 90 (L): N 130.587 130.587 128.660 1.927 RESID 90 (L): HA 4.325 4.325 4.620 -0.295 RESID 90 (L): CA 56.129 56.129 55.540 0.589 RESID 90 (L): CB 42.958 42.958 43.858 -0.900 RESID 90 (L): H 9.426 9.426 8.495 0.931 RESID 91 (D): N 114.928 114.928 118.198 -3.270 RESID 91 (D): HA 4.846 4.846 4.778 0.068 RESID 91 (D): CA 53.688 53.688 53.615 0.073 RESID 91 (D): CB 43.521 43.521 43.884 -0.363 RESID 91 (D): H 7.924 7.924 8.097 -0.173 RESID 92 (S): N 117.203 117.203 114.891 2.312 RESID 92 (S): HA 5.519 5.519 2.565 2.954 RESID 92 (S): CA 56.622 56.622 55.957 0.665 RESID 92 (S): CB 63.359 63.359 65.158 -1.799 RESID 92 (S): H 8.376 8.376 8.068 0.308 RESID 93 (Q): N 122.058 122.058 118.484 3.574 RESID 93 (Q): HA 4.731 4.731 4.446 0.285 RESID 93 (Q): CA 54.781 54.781 54.499 0.282 RESID 93 (Q): CB 33.312 33.312 32.128 1.184 RESID 93 (Q): H 9.005 9.005 7.801 1.204 RESID 94 (V): N 125.231 125.231 121.046 4.185 RESID 94 (V): HA 4.233 4.233 4.184 0.049 RESID 94 (V): CA 63.282 63.282 61.999 1.283 RESID 94 (V): CB 30.906 30.906 31.888 -0.982 RESID 94 (V): H 9.085 9.085 8.522 0.563 RESID 95 (T): N 121.170 121.170 122.129 -0.959 RESID 95 (T): HA 4.384 4.384 4.604 -0.220 RESID 95 (T): CA 60.953 60.953 61.104 -0.151 RESID 95 (T): CB 68.653 68.653 68.271 0.382 RESID 95 (T): H 8.521 8.521 8.270 0.251 RESID 96 (K): N 123.236 123.236 122.583 0.653 RESID 96 (K): HA 4.418 4.418 4.199 0.219 RESID 96 (K): CA 56.418 56.418 57.151 -0.733 RESID 96 (K): CB 35.690 35.690 33.450 2.240 RESID 96 (K): H 7.912 7.912 8.182 -0.270 RESID 97 (E): N 125.835 125.835 119.854 5.981 RESID 97 (E): HA 4.151 4.151 4.141 0.010 RESID 97 (E): CA 56.412 56.412 56.554 -0.142 RESID 97 (E): CB 29.948 29.948 29.555 0.393 RESID 97 (E): H 8.665 8.665 8.074 0.591 RESID 98 (V): N 122.204 122.204 123.771 -1.567 RESID 98 (V): HA 3.915 3.915 4.154 -0.239 RESID 98 (V): CA 60.208 60.208 62.682 -2.474 RESID 98 (V): CB 33.692 33.692 32.267 1.425 RESID 98 (V): H 8.339 8.339 8.362 -0.023 RESID 99 (I): N 127.874 127.874 129.322 -1.448 RESID 99 (I): HA 4.197 4.197 3.946 0.251 RESID 99 (I): CA 60.606 60.606 62.276 -1.670 RESID 99 (I): CB 39.186 39.186 38.477 0.709 RESID 99 (I): H 8.608 8.608 7.805 0.803 RESID 100 (N): N 123.343 123.343 124.607 -1.264 RESID 100 (N): HA 4.914 4.914 4.749 0.165 RESID 100 (N): CA 53.704 53.704 51.750 1.954 RESID 100 (N): CB 37.731 37.731 40.209 -2.478 RESID 100 (N): H 8.446 8.446 8.317 0.129 RESID 101 (Q): N 120.980 120.980 122.316 -1.336 RESID 101 (Q): HA 4.325 4.325 4.383 -0.058 RESID 101 (Q): CA 54.659 54.659 56.135 -1.476 RESID 101 (Q): CB 31.616 31.616 28.834 2.782 RESID 101 (Q): H 8.254 8.254 8.611 -0.357 RESID 102 (V): N 127.057 127.057 127.424 -0.367 RESID 102 (V): HA 4.965 4.965 4.088 0.877 RESID 102 (V): CA 60.264 60.264 62.785 -2.521 RESID 102 (V): CB 33.626 33.626 32.092 1.534 RESID 102 (V): H 8.742 8.742 9.099 -0.357 RESID 103 (V): N 127.794 127.794 127.852 -0.058 RESID 103 (V): HA 4.812 4.812 4.675 0.137 RESID 103 (V): CA 58.547 58.547 60.803 -2.256 RESID 103 (V): CB 35.718 35.718 33.320 2.398 RESID 103 (V): H 9.160 9.160 7.964 1.196 RESID 104 (E): N 125.160 125.160 128.145 -2.985 RESID 104 (E): HA 5.513 5.513 4.727 0.786 RESID 104 (E): CA 53.721 53.721 55.474 -1.754 RESID 104 (E): CB 32.383 32.383 31.380 1.003 RESID 104 (E): H 9.085 9.085 8.108 0.977 RESID 105 (V): N 117.602 117.602 123.045 -5.443 RESID 105 (V): HA 5.241 5.241 4.879 0.362 RESID 105 (V): CA 57.055 57.055 60.829 -3.774 RESID 105 (V): CB 35.204 35.204 33.694 1.510 RESID 105 (V): H 8.536 8.536 8.500 0.036 RESID 106 (G): N 111.023 111.023 115.206 -4.183 RESID 106 (G): CA 46.117 46.117 45.089 1.028 RESID 106 (G): H 8.635 8.635 8.103 0.532 RESID 107 (A): N 127.369 127.369 127.786 -0.417 RESID 107 (A): HA 4.515 4.515 4.702 -0.187 RESID 107 (A): CA 50.477 50.477 49.224 1.254 RESID 107 (A): CB 19.924 19.924 19.111 0.813 RESID 107 (A): H 7.929 7.929 8.235 -0.306 RESID 108 (P): HA 4.494 4.494 4.323 0.171 RESID 108 (P): CA 61.698 61.698 64.236 -2.538 RESID 108 (P): CB 31.900 31.900 32.004 -0.104 RESID 109 (V): N 119.821 119.821 120.950 -1.129 RESID 109 (V): HA 4.092 4.092 3.912 0.180 RESID 109 (V): CA 60.949 60.949 63.307 -2.358 RESID 109 (V): CB 32.389 32.389 30.140 2.249 RESID 109 (V): H 8.303 8.303 7.783 0.520 RESID 110 (T): N 118.171 118.171 120.258 -2.087 RESID 110 (T): HA 4.338 4.338 4.484 -0.146 RESID 110 (T): CA 59.028 59.028 61.491 -2.463 RESID 110 (T): CB 67.676 67.676 69.922 -2.246 RESID 110 (T): H 8.209 8.209 8.274 -0.065 N HA C CA CB H RESID 10 (S): ----- 0.256 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.791 -0.632 ----- RESID 12 (G): 2.321 ----- ----- 0.149 ----- -0.125 RESID 13 (L): 2.947 -0.152 ----- 1.367 -1.136 0.176 RESID 14 (V): 3.678 ----- ----- ----- ----- -0.075 RESID 16 (R): 1.646 0.060 ----- -1.256 0.675 0.286 RESID 20 (M): ----- -0.276 ----- 0.481 -0.881 ----- RESID 21 (S): -1.981 -0.255 ----- -0.752 -1.490 -0.008 RESID 22 (L): -4.316 -0.213 ----- 0.455 0.830 -0.435 RESID 23 (D): -1.411 -0.141 ----- -0.493 0.113 -0.122 RESID 24 (E): 0.320 0.046 ----- 0.958 0.537 -0.004 RESID 25 (N): 0.646 0.279 ----- -0.753 0.445 -0.093 RESID 26 (E): 2.138 -0.116 ----- 0.077 0.676 -0.288 RESID 27 (V): 1.314 -0.181 ----- -0.045 2.074 -0.064 RESID 28 (A): -2.875 -0.039 ----- -0.205 0.653 -0.366 RESID 29 (A): 1.467 -0.107 ----- 1.024 0.656 0.341 RESID 30 (N): -3.428 -0.189 ----- 0.773 1.469 -0.455 RESID 31 (V): 2.719 0.155 ----- -1.515 0.123 0.490 RESID 32 (E): 4.723 -0.109 ----- 1.062 -0.528 0.231 RESID 33 (T): 3.621 0.279 ----- -2.063 -0.326 -0.063 RESID 34 (R): 1.869 0.293 ----- -1.835 0.383 0.013 RESID 35 (P): ----- 0.259 ----- -0.680 -0.010 ----- RESID 36 (E): 2.176 0.102 ----- -0.726 1.913 0.121 RESID 37 (L): -0.568 0.941 ----- -0.632 1.001 -0.242 RESID 38 (I): -1.913 0.010 ----- -1.535 1.396 0.837 RESID 39 (T): -0.435 0.189 ----- -3.355 -0.811 -0.176 RESID 40 (R): -1.266 0.024 ----- 0.374 1.236 -0.697 RESID 41 (T): -3.448 0.562 ----- -2.490 0.307 -0.133 RESID 42 (E): -5.584 0.161 ----- 0.284 2.917 0.407 RESID 43 (E): 0.841 0.453 ----- -0.553 3.210 0.064 RESID 44 (I): -3.457 0.090 ----- -2.437 2.493 -0.167 RESID 45 (P): ----- -0.443 ----- -0.111 -0.144 ----- RESID 46 (F): -4.362 0.141 ----- -1.398 1.598 -1.329 RESID 47 (E): -0.020 0.253 ----- -0.403 0.010 -0.502 RESID 48 (V): -3.473 0.376 ----- -1.501 0.095 0.151 RESID 49 (I): 3.567 -0.190 ----- -1.236 -2.601 1.384 RESID 50 (K): 2.143 0.311 ----- 0.077 1.414 0.057 RESID 51 (K): -0.228 0.237 ----- -1.533 0.241 1.043 RESID 52 (E): 2.867 -0.431 ----- 1.663 0.593 0.236 RESID 53 (N): -2.364 0.148 ----- -0.468 1.101 0.829 RESID 54 (P): ----- 0.181 ----- -1.293 0.168 ----- RESID 55 (N): -0.046 -0.004 ----- 1.247 0.961 0.124 RESID 56 (L): -0.885 -0.057 ----- 0.499 -0.756 -0.041 RESID 57 (P): ----- -0.181 ----- -1.056 0.762 ----- RESID 58 (A): 4.040 -0.240 ----- 0.905 0.913 0.781 RESID 59 (G): 0.131 ----- ----- -0.228 ----- 0.054 RESID 60 (Q): 2.050 -0.252 ----- 0.919 -1.324 0.010 RESID 61 (E): -2.615 0.469 ----- -0.647 1.373 -0.296 RESID 62 (N): -1.622 0.120 ----- -1.168 0.564 0.841 RESID 63 (I): 3.006 -0.509 ----- -0.201 -1.224 0.372 RESID 64 (I): 2.798 -0.109 ----- -1.727 -1.167 -0.094 RESID 65 (T): -0.169 -0.150 ----- -1.325 0.795 0.193 RESID 66 (A): 1.050 -0.171 ----- -1.014 0.157 0.227 RESID 67 (G): 1.276 ----- ----- -0.060 ----- 0.568 RESID 68 (V): 0.517 -0.128 ----- 0.454 -1.355 0.881 RESID 69 (K): 0.394 0.096 ----- -0.430 1.417 0.084 RESID 70 (G): -6.156 ----- ----- -1.571 ----- 0.629 RESID 71 (E): 3.802 0.411 ----- -0.469 4.195 1.265 RESID 72 (R): 0.376 0.242 ----- -0.569 1.099 1.092 RESID 73 (T): -1.004 0.000 ----- -3.821 -1.450 0.829 RESID 74 (H): 0.897 0.633 ----- -0.902 1.109 -0.016 RESID 75 (Y): -1.434 -0.185 ----- 2.368 2.075 1.242 RESID 76 (I): 1.334 0.548 ----- -2.124 2.370 1.075 RESID 77 (S): 0.477 0.372 ----- -1.242 -0.646 0.909 RESID 78 (V): 5.926 0.445 ----- -1.024 1.891 1.334 RESID 79 (L): -0.717 -0.045 ----- 0.808 2.686 0.428 RESID 80 (T): 0.751 0.886 ----- -2.451 -0.180 0.006 RESID 81 (E): -1.836 0.498 ----- -1.772 3.018 0.213 RESID 82 (N): 0.488 -0.045 ----- -1.199 -0.283 0.970 RESID 83 (G): -3.116 ----- ----- -0.432 ----- 0.305 RESID 84 (K): 1.274 0.187 ----- 0.085 -0.273 0.060 RESID 85 (T): 0.458 0.832 ----- -1.444 -0.151 0.418 RESID 86 (T): 3.336 -0.076 ----- -0.102 -0.904 0.962 RESID 87 (E): 2.686 0.590 ----- -1.040 2.045 0.196 RESID 88 (T): -0.377 -0.053 ----- -1.185 0.308 0.455 RESID 89 (V): 2.006 0.098 ----- -1.757 -0.325 0.308 RESID 90 (L): 1.927 -0.295 ----- 0.589 -0.900 0.931 RESID 91 (D): -3.270 0.068 ----- 0.073 -0.363 -0.173 RESID 92 (S): 2.312 2.954 ----- 0.665 -1.799 0.308 RESID 93 (Q): 3.574 0.285 ----- 0.282 1.184 1.204 RESID 94 (V): 4.185 0.049 ----- 1.283 -0.982 0.563 RESID 95 (T): -0.959 -0.220 ----- -0.151 0.382 0.251 RESID 96 (K): 0.653 0.219 ----- -0.733 2.240 -0.270 RESID 97 (E): 5.981 0.010 ----- -0.142 0.393 0.591 RESID 98 (V): -1.567 -0.239 ----- -2.474 1.425 -0.023 RESID 99 (I): -1.448 0.251 ----- -1.670 0.709 0.803 RESID 100 (N): -1.264 0.165 ----- 1.954 -2.478 0.129 RESID 101 (Q): -1.336 -0.058 ----- -1.476 2.782 -0.357 RESID 102 (V): -0.367 0.877 ----- -2.521 1.534 -0.357 RESID 103 (V): -0.058 0.137 ----- -2.256 2.398 1.196 RESID 104 (E): -2.985 0.786 ----- -1.754 1.003 0.977 RESID 105 (V): -5.443 0.362 ----- -3.774 1.510 0.036 RESID 106 (G): -4.183 ----- ----- 1.028 ----- 0.532 RESID 107 (A): -0.417 -0.187 ----- 1.254 0.813 -0.306 RESID 108 (P): ----- 0.171 ----- -2.538 -0.104 ----- RESID 109 (V): -1.129 0.180 ----- -2.358 2.249 0.520 RESID 110 (T): -2.087 -0.146 ----- -2.463 -2.246 -0.065 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 90 Average Difference: -0.127 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.468 ppm Count: 101 Average Difference: -0.103 +/- 0.459 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: 1.416 ppm Count: 95 Average Difference: 0.654 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 89 Average Difference: -0.530 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 90 Average Difference: -0.268 +/- 0.518 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 111.219 -0.816 RESID 2 (G): H 8.459 8.459 8.608 -0.149 RESID 10 (S): HA 4.435 4.435 4.413 0.022 RESID 11 (S): CA 57.649 57.649 57.620 0.029 RESID 11 (S): CB 62.672 62.672 64.014 -1.343 RESID 12 (G): N 110.471 110.471 108.581 1.890 RESID 12 (G): CA 45.312 45.312 45.011 0.301 RESID 12 (G): H 8.365 8.365 8.237 0.128 RESID 13 (L): N 121.432 121.432 119.619 1.813 RESID 13 (L): HA 4.327 4.327 4.900 -0.573 RESID 13 (L): CA 55.573 55.573 54.977 0.596 RESID 13 (L): CB 42.428 42.428 42.946 -0.518 RESID 13 (L): H 8.024 8.024 8.107 -0.083 RESID 14 (V): N 122.309 122.309 120.446 1.863 RESID 14 (V): H 8.062 8.062 8.242 -0.180 RESID 16 (R): N 121.951 121.951 119.944 2.007 RESID 16 (R): HA 4.312 4.312 4.132 0.180 RESID 16 (R): CA 56.102 56.102 57.534 -1.432 RESID 16 (R): CB 30.891 30.891 30.060 0.831 RESID 16 (R): H 8.465 8.465 8.485 -0.020 RESID 20 (M): HA 4.435 4.435 4.274 0.161 RESID 20 (M): CA 55.500 55.500 55.803 -0.303 RESID 20 (M): CB 32.070 32.070 33.014 -0.944 RESID 21 (S): N 117.005 117.005 115.037 1.968 RESID 21 (S): HA 4.435 4.435 4.519 -0.084 RESID 21 (S): CA 57.066 57.066 57.251 -0.184 RESID 21 (S): CB 62.566 62.566 64.838 -2.272 RESID 21 (S): H 8.332 8.332 8.262 0.070 RESID 22 (L): N 124.083 124.083 124.040 0.043 RESID 22 (L): HA 4.348 4.348 4.334 0.014 RESID 22 (L): CA 55.471 55.471 55.633 -0.162 RESID 22 (L): CB 42.322 42.322 39.920 2.402 RESID 22 (L): H 8.340 8.340 8.647 -0.307 RESID 23 (D): N 120.867 120.867 122.625 -1.758 RESID 23 (D): HA 4.566 4.566 4.671 -0.105 RESID 23 (D): CA 54.687 54.687 53.687 1.000 RESID 23 (D): CB 41.553 41.553 42.750 -1.197 RESID 23 (D): H 8.312 8.312 8.093 0.219 RESID 24 (E): N 121.470 121.470 119.986 1.484 RESID 24 (E): HA 4.566 4.566 4.257 0.309 RESID 24 (E): CA 56.921 56.921 57.127 -0.206 RESID 24 (E): CB 30.015 30.015 29.861 0.153 RESID 24 (E): H 8.411 8.411 8.659 -0.248 RESID 25 (N): N 118.582 118.582 116.226 2.356 RESID 25 (N): HA 4.707 4.707 4.422 0.285 RESID 25 (N): CA 53.593 53.593 53.781 -0.188 RESID 25 (N): CB 39.188 39.188 37.889 1.299 RESID 25 (N): H 8.436 8.436 8.627 -0.191 RESID 26 (E): N 121.262 121.262 116.989 4.273 RESID 26 (E): HA 4.247 4.247 4.381 -0.134 RESID 26 (E): CA 56.310 56.310 55.721 0.589 RESID 26 (E): CB 30.342 30.342 32.968 -2.626 RESID 26 (E): H 8.196 8.196 7.865 0.331 RESID 27 (V): N 121.381 121.381 121.015 0.366 RESID 27 (V): HA 4.036 4.036 4.221 -0.185 RESID 27 (V): CA 62.396 62.396 62.078 0.318 RESID 27 (V): CB 32.770 32.770 32.622 0.148 RESID 27 (V): H 8.092 8.092 8.470 -0.378 RESID 28 (A): N 127.549 127.549 128.681 -1.132 RESID 28 (A): HA 4.300 4.300 4.413 -0.113 RESID 28 (A): CA 52.388 52.388 52.112 0.276 RESID 28 (A): CB 20.383 20.383 18.628 1.756 RESID 28 (A): H 8.280 8.280 8.382 -0.102 RESID 29 (A): N 122.963 122.963 121.234 1.729 RESID 29 (A): HA 4.257 4.257 4.405 -0.148 RESID 29 (A): CA 52.737 52.737 52.338 0.399 RESID 29 (A): CB 20.585 20.585 19.460 1.125 RESID 29 (A): H 8.182 8.182 7.597 0.585 RESID 30 (N): N 117.863 117.863 120.457 -2.594 RESID 30 (N): HA 4.697 4.697 4.606 0.091 RESID 30 (N): CA 53.107 53.107 53.159 -0.052 RESID 30 (N): CB 38.876 38.876 39.087 -0.211 RESID 30 (N): H 8.323 8.323 8.143 0.180 RESID 31 (V): N 120.074 120.074 123.559 -3.485 RESID 31 (V): HA 4.131 4.131 4.029 0.102 RESID 31 (V): CA 60.983 60.983 62.970 -1.987 RESID 31 (V): CB 32.827 32.827 32.392 0.435 RESID 31 (V): H 8.041 8.041 8.298 -0.257 RESID 32 (E): N 124.378 124.378 118.226 6.152 RESID 32 (E): HA 4.339 4.339 3.958 0.381 RESID 32 (E): CA 56.728 56.728 58.254 -1.526 RESID 32 (E): CB 30.439 30.439 28.488 1.951 RESID 32 (E): H 8.487 8.487 8.376 0.111 RESID 33 (T): N 116.772 116.772 109.797 6.975 RESID 33 (T): HA 4.312 4.312 3.839 0.473 RESID 33 (T): CA 60.472 60.472 62.995 -2.523 RESID 33 (T): CB 68.412 68.412 68.449 -0.037 RESID 33 (T): H 8.224 8.224 8.446 -0.222 RESID 34 (R): N 124.955 124.955 119.873 5.082 RESID 34 (R): HA 4.732 4.732 4.626 0.106 RESID 34 (R): CA 53.635 53.635 55.210 -1.575 RESID 34 (R): CB 30.581 30.581 30.871 -0.290 RESID 34 (R): H 8.438 8.438 8.213 0.225 RESID 35 (P): HA 4.667 4.667 4.491 0.176 RESID 35 (P): CA 61.995 61.995 64.112 -2.118 RESID 35 (P): CB 32.459 32.459 32.462 -0.002 RESID 36 (E): N 121.398 121.398 119.091 2.307 RESID 36 (E): HA 4.509 4.509 4.618 -0.109 RESID 36 (E): CA 55.563 55.563 55.822 -0.259 RESID 36 (E): CB 31.628 31.628 31.771 -0.143 RESID 36 (E): H 8.663 8.663 8.564 0.099 RESID 37 (L): N 125.233 125.233 122.993 2.240 RESID 37 (L): HA 5.240 5.240 5.269 -0.029 RESID 37 (L): CA 54.120 54.120 54.164 -0.045 RESID 37 (L): CB 42.407 42.407 42.648 -0.241 RESID 37 (L): H 8.352 8.352 8.550 -0.198 RESID 38 (I): N 121.904 121.904 122.030 -0.126 RESID 38 (I): HA 4.775 4.775 4.486 0.289 RESID 38 (I): CA 58.065 58.065 59.885 -1.820 RESID 38 (I): CB 41.790 41.790 39.939 1.851 RESID 38 (I): H 9.224 9.224 8.961 0.263 RESID 39 (T): N 111.692 111.692 111.843 -0.151 RESID 39 (T): HA 5.443 5.443 4.927 0.516 RESID 39 (T): CA 57.825 57.825 61.288 -3.463 RESID 39 (T): CB 70.337 70.337 70.505 -0.168 RESID 39 (T): H 8.077 8.077 8.282 -0.205 RESID 40 (R): N 121.666 121.666 125.768 -4.102 RESID 40 (R): HA 4.707 4.707 4.752 -0.045 RESID 40 (R): CA 55.674 55.674 54.844 0.830 RESID 40 (R): CB 34.932 34.932 33.877 1.056 RESID 40 (R): H 8.558 8.558 9.182 -0.624 RESID 41 (T): N 115.335 115.335 118.200 -2.865 RESID 41 (T): HA 5.345 5.345 5.083 0.262 RESID 41 (T): CA 59.028 59.028 61.339 -2.311 RESID 41 (T): CB 70.332 70.332 69.494 0.838 RESID 41 (T): H 8.532 8.532 8.442 0.090 RESID 42 (E): N 122.278 122.278 127.336 -5.058 RESID 42 (E): HA 4.705 4.705 4.534 0.171 RESID 42 (E): CA 54.318 54.318 54.915 -0.597 RESID 42 (E): CB 33.984 33.984 32.770 1.214 RESID 42 (E): H 9.049 9.049 9.096 -0.047 RESID 43 (E): N 122.782 122.782 123.612 -0.830 RESID 43 (E): HA 4.659 4.659 4.258 0.401 RESID 43 (E): CA 56.074 56.074 57.014 -0.940 RESID 43 (E): CB 31.559 31.559 28.512 3.047 RESID 43 (E): H 8.722 8.722 8.684 0.038 RESID 44 (I): N 123.255 123.255 125.500 -2.245 RESID 44 (I): HA 4.557 4.557 4.541 0.016 RESID 44 (I): CA 55.622 55.622 58.295 -2.674 RESID 44 (I): CB 40.902 40.902 38.476 2.426 RESID 44 (I): H 7.740 7.740 7.853 -0.113 RESID 45 (P): HA 4.177 4.177 4.504 -0.327 RESID 45 (P): CA 61.978 61.978 62.432 -0.454 RESID 45 (P): CB 32.314 32.314 32.217 0.097 RESID 46 (F): N 114.670 114.670 118.068 -3.398 RESID 46 (F): HA 4.913 4.913 4.694 0.219 RESID 46 (F): CA 54.749 54.749 56.510 -1.761 RESID 46 (F): CB 42.057 42.057 40.471 1.586 RESID 46 (F): H 6.912 6.912 7.972 -1.060 RESID 47 (E): N 120.217 120.217 120.513 -0.296 RESID 47 (E): HA 4.600 4.600 4.473 0.127 RESID 47 (E): CA 54.771 54.771 55.662 -0.891 RESID 47 (E): CB 32.338 32.338 32.265 0.073 RESID 47 (E): H 8.271 8.271 8.519 -0.248 RESID 48 (V): N 121.331 121.331 123.123 -1.792 RESID 48 (V): HA 4.734 4.734 4.255 0.479 RESID 48 (V): CA 61.472 61.472 63.084 -1.612 RESID 48 (V): CB 32.699 32.699 32.267 0.432 RESID 48 (V): H 8.625 8.625 8.512 0.113 RESID 49 (I): N 132.310 132.310 127.008 5.302 RESID 49 (I): HA 4.205 4.205 4.368 -0.163 RESID 49 (I): CA 58.886 58.886 60.012 -1.126 RESID 49 (I): CB 39.037 39.037 41.432 -2.395 RESID 49 (I): H 9.505 9.505 8.129 1.376 RESID 50 (K): N 125.764 125.764 123.831 1.933 RESID 50 (K): HA 5.284 5.284 4.638 0.646 RESID 50 (K): CA 54.802 54.802 54.844 -0.042 RESID 50 (K): CB 34.186 34.186 32.000 2.186 RESID 50 (K): H 8.507 8.507 8.304 0.203 RESID 51 (K): N 124.935 124.935 125.036 -0.101 RESID 51 (K): HA 4.608 4.608 4.637 -0.029 RESID 51 (K): CA 54.006 54.006 54.648 -0.642 RESID 51 (K): CB 34.756 34.756 34.080 0.676 RESID 51 (K): H 9.066 9.066 8.132 0.934 RESID 52 (E): N 124.186 124.186 121.514 2.672 RESID 52 (E): HA 4.621 4.621 4.306 0.315 RESID 52 (E): CA 55.931 55.931 56.349 -0.418 RESID 52 (E): CB 31.036 31.036 30.463 0.573 RESID 52 (E): H 8.777 8.777 8.566 0.211 RESID 53 (N): N 121.687 121.687 125.601 -3.914 RESID 53 (N): HA 5.240 5.240 5.101 0.139 RESID 53 (N): CA 49.409 49.409 49.763 -0.354 RESID 53 (N): CB 40.473 40.473 39.364 1.109 RESID 53 (N): H 8.890 8.890 8.652 0.238 RESID 54 (P): HA 4.587 4.587 4.789 -0.202 RESID 54 (P): CA 62.650 62.650 63.372 -0.722 RESID 54 (P): CB 32.219 32.219 29.898 2.321 RESID 55 (N): N 115.629 115.629 118.269 -2.640 RESID 55 (N): HA 4.695 4.695 4.713 -0.018 RESID 55 (N): CA 53.685 53.685 53.514 0.172 RESID 55 (N): CB 39.137 39.137 40.186 -1.049 RESID 55 (N): H 8.422 8.422 8.473 -0.051 RESID 56 (L): N 121.277 121.277 123.225 -1.948 RESID 56 (L): HA 4.686 4.686 4.347 0.339 RESID 56 (L): CA 52.145 52.145 54.920 -2.775 RESID 56 (L): CB 42.456 42.456 41.383 1.073 RESID 56 (L): H 7.278 7.278 7.583 -0.305 RESID 57 (P): HA 4.298 4.298 4.448 -0.150 RESID 57 (P): CA 61.332 61.332 62.511 -1.179 RESID 57 (P): CB 32.232 32.232 30.957 1.275 RESID 58 (A): N 123.896 123.896 119.314 4.582 RESID 58 (A): HA 3.892 3.892 3.960 -0.068 RESID 58 (A): CA 53.559 53.559 52.459 1.100 RESID 58 (A): CB 19.480 19.480 18.684 0.795 RESID 58 (A): H 8.263 8.263 7.070 1.193 RESID 59 (G): N 110.843 110.843 110.178 0.665 RESID 59 (G): CA 45.339 45.339 45.146 0.193 RESID 59 (G): H 8.755 8.755 8.690 0.065 RESID 60 (Q): N 121.444 121.444 118.639 2.805 RESID 60 (Q): HA 4.251 4.251 4.523 -0.272 RESID 60 (Q): CA 56.080 56.080 54.010 2.070 RESID 60 (Q): CB 29.876 29.876 31.246 -1.370 RESID 60 (Q): H 7.877 7.877 7.862 0.015 RESID 61 (E): N 123.364 123.364 122.457 0.907 RESID 61 (E): HA 5.241 5.241 4.781 0.460 RESID 61 (E): CA 55.012 55.012 55.272 -0.259 RESID 61 (E): CB 32.368 32.368 31.622 0.746 RESID 61 (E): H 8.419 8.419 8.590 -0.171 RESID 62 (N): N 121.499 121.499 122.780 -1.281 RESID 62 (N): HA 5.078 5.078 5.052 0.026 RESID 62 (N): CA 51.617 51.617 52.344 -0.727 RESID 62 (N): CB 40.999 40.999 40.020 0.979 RESID 62 (N): H 9.164 9.164 8.342 0.822 RESID 63 (I): N 125.976 125.976 124.285 1.691 RESID 63 (I): HA 3.979 3.979 4.294 -0.315 RESID 63 (I): CA 61.650 61.650 61.995 -0.345 RESID 63 (I): CB 37.404 37.404 38.490 -1.086 RESID 63 (I): H 9.032 9.032 8.825 0.207 RESID 64 (I): N 130.073 130.073 127.186 2.887 RESID 64 (I): HA 4.139 4.139 4.257 -0.118 RESID 64 (I): CA 60.699 60.699 62.319 -1.620 RESID 64 (I): CB 38.029 38.029 39.175 -1.146 RESID 64 (I): H 8.876 8.876 9.197 -0.321 RESID 65 (T): N 116.771 116.771 116.140 0.631 RESID 65 (T): HA 4.349 4.349 4.503 -0.154 RESID 65 (T): CA 60.066 60.066 61.112 -1.046 RESID 65 (T): CB 71.059 71.059 69.818 1.241 RESID 65 (T): H 7.699 7.699 7.580 0.119 RESID 66 (A): N 130.117 130.117 128.252 1.865 RESID 66 (A): HA 3.928 3.928 4.055 -0.127 RESID 66 (A): CA 51.617 51.617 52.634 -1.017 RESID 66 (A): CB 19.653 19.653 19.457 0.196 RESID 66 (A): H 8.579 8.579 8.260 0.319 RESID 67 (G): N 107.619 107.619 107.755 -0.136 RESID 67 (G): CA 43.606 43.606 43.755 -0.149 RESID 67 (G): H 8.387 8.387 7.811 0.576 RESID 68 (V): N 123.776 123.776 124.070 -0.294 RESID 68 (V): HA 4.124 4.124 4.148 -0.024 RESID 68 (V): CA 60.443 60.443 60.903 -0.460 RESID 68 (V): CB 34.972 34.972 35.903 -0.931 RESID 68 (V): H 8.966 8.966 8.184 0.782 RESID 69 (K): N 125.803 125.803 127.841 -2.038 RESID 69 (K): HA 4.448 4.448 4.398 0.050 RESID 69 (K): CA 57.012 57.012 57.314 -0.302 RESID 69 (K): CB 33.410 33.410 31.378 2.032 RESID 69 (K): H 8.799 8.799 8.957 -0.158 RESID 70 (G): N 108.188 108.188 112.899 -4.711 RESID 70 (G): CA 43.549 43.549 44.799 -1.250 RESID 70 (G): H 8.858 8.858 7.973 0.885 RESID 71 (E): N 123.030 123.030 119.663 3.367 RESID 71 (E): HA 5.059 5.059 4.700 0.359 RESID 71 (E): CA 56.146 56.146 56.448 -0.302 RESID 71 (E): CB 36.142 36.142 31.898 4.244 RESID 71 (E): H 9.538 9.538 8.314 1.224 RESID 72 (R): N 126.426 126.426 126.215 0.211 RESID 72 (R): HA 5.059 5.059 4.995 0.064 RESID 72 (R): CA 54.001 54.001 54.578 -0.577 RESID 72 (R): CB 33.500 33.500 32.223 1.277 RESID 72 (R): H 9.191 9.191 8.095 1.096 RESID 73 (T): N 120.983 120.983 122.428 -1.445 RESID 73 (T): HA 4.522 4.522 4.543 -0.021 RESID 73 (T): CA 60.953 60.953 64.296 -3.344 RESID 73 (T): CB 68.412 68.412 69.478 -1.067 RESID 73 (T): H 9.249 9.249 8.758 0.491 RESID 74 (H): N 125.685 125.685 124.538 1.147 RESID 74 (H): HA 5.153 5.153 4.842 0.311 RESID 74 (H): CA 54.487 54.487 55.377 -0.890 RESID 74 (H): CB 32.997 32.997 32.525 0.472 RESID 74 (H): H 9.056 9.056 9.441 -0.385 RESID 75 (Y): N 123.688 123.688 124.836 -1.148 RESID 75 (Y): HA 4.868 4.868 4.940 -0.072 RESID 75 (Y): CA 56.499 56.499 54.459 2.040 RESID 75 (Y): CB 38.425 38.425 36.444 1.981 RESID 75 (Y): H 8.945 8.945 8.596 0.349 RESID 76 (I): N 125.717 125.717 124.544 1.173 RESID 76 (I): HA 4.800 4.800 4.440 0.360 RESID 76 (I): CA 58.787 58.787 60.558 -1.771 RESID 76 (I): CB 42.034 42.034 40.024 2.010 RESID 76 (I): H 9.079 9.079 8.422 0.657 RESID 77 (S): N 120.473 120.473 117.514 2.959 RESID 77 (S): HA 5.183 5.183 4.884 0.299 RESID 77 (S): CA 55.930 55.930 56.776 -0.846 RESID 77 (S): CB 63.118 63.118 65.163 -2.045 RESID 77 (S): H 9.047 9.047 8.403 0.644 RESID 78 (V): N 128.488 128.488 127.600 0.888 RESID 78 (V): HA 4.729 4.729 4.155 0.574 RESID 78 (V): CA 60.517 60.517 61.436 -0.919 RESID 78 (V): CB 33.685 33.685 32.346 1.339 RESID 78 (V): H 9.301 9.301 7.966 1.335 RESID 79 (L): N 129.698 129.698 129.771 -0.073 RESID 79 (L): HA 4.783 4.783 4.721 0.062 RESID 79 (L): CA 53.873 53.873 53.851 0.022 RESID 79 (L): CB 45.605 45.605 45.302 0.303 RESID 79 (L): H 8.553 8.553 8.321 0.232 RESID 80 (T): N 123.276 123.276 118.495 4.781 RESID 80 (T): HA 5.096 5.096 4.446 0.650 RESID 80 (T): CA 60.231 60.231 62.153 -1.922 RESID 80 (T): CB 68.171 68.171 68.598 -0.427 RESID 80 (T): H 8.754 8.754 8.565 0.189 RESID 81 (E): N 125.405 125.405 127.568 -2.163 RESID 81 (E): HA 4.530 4.530 4.287 0.243 RESID 81 (E): CA 55.372 55.372 55.430 -0.058 RESID 81 (E): CB 32.374 32.374 29.670 2.704 RESID 81 (E): H 8.615 8.615 8.445 0.170 RESID 82 (N): N 124.375 124.375 122.332 2.043 RESID 82 (N): HA 4.360 4.360 4.461 -0.101 RESID 82 (N): CA 54.328 54.328 53.584 0.744 RESID 82 (N): CB 37.432 37.432 38.005 -0.573 RESID 82 (N): H 9.559 9.559 8.859 0.700 RESID 83 (G): N 103.733 103.733 104.866 -1.133 RESID 83 (G): CA 45.359 45.359 45.639 -0.280 RESID 83 (G): H 8.626 8.626 8.286 0.340 RESID 84 (K): N 121.407 121.407 118.686 2.721 RESID 84 (K): HA 4.698 4.698 4.582 0.116 RESID 84 (K): CA 55.182 55.182 55.109 0.073 RESID 84 (K): CB 34.807 34.807 35.018 -0.211 RESID 84 (K): H 7.813 7.813 7.965 -0.152 RESID 85 (T): N 121.799 121.799 118.166 3.633 RESID 85 (T): HA 5.194 5.194 4.617 0.577 RESID 85 (T): CA 60.472 60.472 61.788 -1.315 RESID 85 (T): CB 69.134 69.134 69.631 -0.497 RESID 85 (T): H 8.796 8.796 8.459 0.337 RESID 86 (T): N 122.071 122.071 122.305 -0.234 RESID 86 (T): HA 4.535 4.535 4.529 0.006 RESID 86 (T): CA 59.990 59.990 61.496 -1.506 RESID 86 (T): CB 69.856 69.856 69.927 -0.071 RESID 86 (T): H 9.134 9.134 8.443 0.691 RESID 87 (E): N 126.429 126.429 126.596 -0.167 RESID 87 (E): HA 5.030 5.030 4.163 0.867 RESID 87 (E): CA 55.029 55.029 56.390 -1.361 RESID 87 (E): CB 31.746 31.746 29.389 2.357 RESID 87 (E): H 8.905 8.905 8.581 0.324 RESID 88 (T): N 120.353 120.353 118.430 1.923 RESID 88 (T): HA 4.450 4.450 4.592 -0.142 RESID 88 (T): CA 60.472 60.472 60.648 -0.175 RESID 88 (T): CB 70.646 70.646 70.303 0.343 RESID 88 (T): H 9.016 9.016 7.896 1.119 RESID 89 (V): N 128.484 128.484 124.604 3.880 RESID 89 (V): HA 3.978 3.978 3.934 0.044 RESID 89 (V): CA 62.471 62.471 63.891 -1.420 RESID 89 (V): CB 31.216 31.216 31.460 -0.244 RESID 89 (V): H 9.054 9.054 8.931 0.123 RESID 90 (L): N 130.587 130.587 127.593 2.994 RESID 90 (L): HA 4.325 4.325 4.597 -0.272 RESID 90 (L): CA 56.129 56.129 54.919 1.210 RESID 90 (L): CB 42.958 42.958 43.255 -0.297 RESID 90 (L): H 9.426 9.426 8.378 1.048 RESID 91 (D): N 114.928 114.928 116.720 -1.792 RESID 91 (D): HA 4.846 4.846 4.692 0.154 RESID 91 (D): CA 53.688 53.688 54.259 -0.571 RESID 91 (D): CB 43.521 43.521 43.333 0.188 RESID 91 (D): H 7.924 7.924 7.931 -0.008 RESID 92 (S): N 117.203 117.203 116.006 1.197 RESID 92 (S): HA 5.519 5.519 3.164 2.355 RESID 92 (S): CA 56.622 56.622 56.723 -0.101 RESID 92 (S): CB 63.359 63.359 65.555 -2.196 RESID 92 (S): H 8.376 8.376 7.962 0.414 RESID 93 (Q): N 122.058 122.058 118.312 3.746 RESID 93 (Q): HA 4.731 4.731 4.610 0.121 RESID 93 (Q): CA 54.781 54.781 54.065 0.716 RESID 93 (Q): CB 33.312 33.312 33.416 -0.104 RESID 93 (Q): H 9.005 9.005 7.924 1.081 RESID 94 (V): N 125.231 125.231 117.181 8.050 RESID 94 (V): HA 4.233 4.233 4.250 -0.017 RESID 94 (V): CA 63.282 63.282 62.088 1.194 RESID 94 (V): CB 30.906 30.906 31.387 -0.482 RESID 94 (V): H 9.085 9.085 8.489 0.596 RESID 95 (T): N 121.170 121.170 119.862 1.308 RESID 95 (T): HA 4.384 4.384 4.589 -0.205 RESID 95 (T): CA 60.953 60.953 60.908 0.045 RESID 95 (T): CB 68.653 68.653 68.621 0.032 RESID 95 (T): H 8.521 8.521 8.254 0.267 RESID 96 (K): N 123.236 123.236 122.414 0.822 RESID 96 (K): HA 4.418 4.418 4.193 0.225 RESID 96 (K): CA 56.418 56.418 57.202 -0.784 RESID 96 (K): CB 35.690 35.690 33.340 2.350 RESID 96 (K): H 7.912 7.912 8.262 -0.350 RESID 97 (E): N 125.835 125.835 119.948 5.887 RESID 97 (E): HA 4.151 4.151 4.086 0.065 RESID 97 (E): CA 56.412 56.412 56.576 -0.164 RESID 97 (E): CB 29.948 29.948 29.628 0.320 RESID 97 (E): H 8.665 8.665 8.143 0.522 RESID 98 (V): N 122.204 122.204 123.287 -1.083 RESID 98 (V): HA 3.915 3.915 4.187 -0.272 RESID 98 (V): CA 60.208 60.208 62.770 -2.562 RESID 98 (V): CB 33.692 33.692 32.480 1.212 RESID 98 (V): H 8.339 8.339 8.239 0.100 RESID 99 (I): N 127.874 127.874 129.753 -1.879 RESID 99 (I): HA 4.197 4.197 4.005 0.192 RESID 99 (I): CA 60.606 60.606 61.115 -0.509 RESID 99 (I): CB 39.186 39.186 37.246 1.940 RESID 99 (I): H 8.608 8.608 8.043 0.565 RESID 100 (N): N 123.343 123.343 126.259 -2.916 RESID 100 (N): HA 4.914 4.914 4.821 0.093 RESID 100 (N): CA 53.704 53.704 51.575 2.129 RESID 100 (N): CB 37.731 37.731 39.632 -1.901 RESID 100 (N): H 8.446 8.446 8.429 0.017 RESID 101 (Q): N 120.980 120.980 123.471 -2.491 RESID 101 (Q): HA 4.325 4.325 4.168 0.157 RESID 101 (Q): CA 54.659 54.659 56.300 -1.641 RESID 101 (Q): CB 31.616 31.616 28.172 3.444 RESID 101 (Q): H 8.254 8.254 8.676 -0.422 RESID 102 (V): N 127.057 127.057 127.770 -0.713 RESID 102 (V): HA 4.965 4.965 4.059 0.906 RESID 102 (V): CA 60.264 60.264 62.399 -2.135 RESID 102 (V): CB 33.626 33.626 31.433 2.193 RESID 102 (V): H 8.742 8.742 8.987 -0.245 RESID 103 (V): N 127.794 127.794 127.778 0.016 RESID 103 (V): HA 4.812 4.812 4.887 -0.075 RESID 103 (V): CA 58.547 58.547 59.296 -0.749 RESID 103 (V): CB 35.718 35.718 35.439 0.279 RESID 103 (V): H 9.160 9.160 8.033 1.127 RESID 104 (E): N 125.160 125.160 126.978 -1.818 RESID 104 (E): HA 5.513 5.513 4.728 0.785 RESID 104 (E): CA 53.721 53.721 54.599 -0.878 RESID 104 (E): CB 32.383 32.383 31.997 0.386 RESID 104 (E): H 9.085 9.085 8.253 0.832 RESID 105 (V): N 117.602 117.602 120.756 -3.154 RESID 105 (V): HA 5.241 5.241 5.146 0.095 RESID 105 (V): CA 57.055 57.055 59.648 -2.593 RESID 105 (V): CB 35.204 35.204 32.921 2.283 RESID 105 (V): H 8.536 8.536 8.393 0.143 RESID 106 (G): N 111.023 111.023 108.664 2.359 RESID 106 (G): CA 46.117 46.117 43.718 2.398 RESID 106 (G): H 8.635 8.635 8.097 0.538 RESID 107 (A): N 127.369 127.369 126.273 1.096 RESID 107 (A): HA 4.515 4.515 4.672 -0.157 RESID 107 (A): CA 50.477 50.477 51.091 -0.614 RESID 107 (A): CB 19.924 19.924 20.618 -0.694 RESID 107 (A): H 7.929 7.929 7.753 0.176 RESID 108 (P): HA 4.494 4.494 4.625 -0.131 RESID 108 (P): CA 61.698 61.698 62.704 -1.006 RESID 108 (P): CB 31.900 31.900 32.418 -0.518 RESID 109 (V): N 119.821 119.821 122.501 -2.680 RESID 109 (V): HA 4.092 4.092 3.804 0.288 RESID 109 (V): CA 60.949 60.949 64.502 -3.553 RESID 109 (V): CB 32.389 32.389 32.195 0.194 RESID 109 (V): H 8.303 8.303 8.474 -0.171 RESID 110 (T): N 118.171 118.171 109.908 8.263 RESID 110 (T): HA 4.338 4.338 4.192 0.146 RESID 110 (T): CA 59.028 59.028 62.085 -3.057 RESID 110 (T): CB 67.676 67.676 68.769 -1.093 RESID 110 (T): H 8.209 8.209 7.751 0.458 N HA C CA CB H RESID 10 (S): ----- 0.022 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- 0.029 -1.343 ----- RESID 12 (G): 1.890 ----- ----- 0.301 ----- 0.128 RESID 13 (L): 1.813 -0.573 ----- 0.596 -0.518 -0.083 RESID 14 (V): 1.863 ----- ----- ----- ----- -0.180 RESID 16 (R): 2.007 0.180 ----- -1.432 0.831 -0.020 RESID 20 (M): ----- 0.161 ----- -0.303 -0.944 ----- RESID 21 (S): 1.968 -0.084 ----- -0.184 -2.272 0.070 RESID 22 (L): 0.043 0.014 ----- -0.162 2.402 -0.307 RESID 23 (D): -1.758 -0.105 ----- 1.000 -1.197 0.219 RESID 24 (E): 1.484 0.309 ----- -0.206 0.153 -0.248 RESID 25 (N): 2.356 0.285 ----- -0.188 1.299 -0.191 RESID 26 (E): 4.273 -0.134 ----- 0.589 -2.626 0.331 RESID 27 (V): 0.366 -0.185 ----- 0.318 0.148 -0.378 RESID 28 (A): -1.132 -0.113 ----- 0.276 1.756 -0.102 RESID 29 (A): 1.729 -0.148 ----- 0.399 1.125 0.585 RESID 30 (N): -2.594 0.091 ----- -0.052 -0.211 0.180 RESID 31 (V): -3.485 0.102 ----- -1.987 0.435 -0.257 RESID 32 (E): 6.152 0.381 ----- -1.526 1.951 0.111 RESID 33 (T): 6.975 0.473 ----- -2.523 -0.037 -0.222 RESID 34 (R): 5.082 0.106 ----- -1.575 -0.290 0.225 RESID 35 (P): ----- 0.176 ----- -2.118 -0.002 ----- RESID 36 (E): 2.307 -0.109 ----- -0.259 -0.143 0.099 RESID 37 (L): 2.240 -0.029 ----- -0.045 -0.241 -0.198 RESID 38 (I): -0.126 0.289 ----- -1.820 1.851 0.263 RESID 39 (T): -0.151 0.516 ----- -3.463 -0.168 -0.205 RESID 40 (R): -4.102 -0.045 ----- 0.830 1.056 -0.624 RESID 41 (T): -2.865 0.262 ----- -2.311 0.838 0.090 RESID 42 (E): -5.058 0.171 ----- -0.597 1.214 -0.047 RESID 43 (E): -0.830 0.401 ----- -0.940 3.047 0.038 RESID 44 (I): -2.245 0.016 ----- -2.674 2.426 -0.113 RESID 45 (P): ----- -0.327 ----- -0.454 0.097 ----- RESID 46 (F): -3.398 0.219 ----- -1.761 1.586 -1.060 RESID 47 (E): -0.296 0.127 ----- -0.891 0.073 -0.248 RESID 48 (V): -1.792 0.479 ----- -1.612 0.432 0.113 RESID 49 (I): 5.302 -0.163 ----- -1.126 -2.395 1.376 RESID 50 (K): 1.933 0.646 ----- -0.042 2.186 0.203 RESID 51 (K): -0.101 -0.029 ----- -0.642 0.676 0.934 RESID 52 (E): 2.672 0.315 ----- -0.418 0.573 0.211 RESID 53 (N): -3.914 0.139 ----- -0.354 1.109 0.238 RESID 54 (P): ----- -0.202 ----- -0.722 2.321 ----- RESID 55 (N): -2.640 -0.018 ----- 0.172 -1.049 -0.051 RESID 56 (L): -1.948 0.339 ----- -2.775 1.073 -0.305 RESID 57 (P): ----- -0.150 ----- -1.179 1.275 ----- RESID 58 (A): 4.582 -0.068 ----- 1.100 0.795 1.193 RESID 59 (G): 0.665 ----- ----- 0.193 ----- 0.065 RESID 60 (Q): 2.805 -0.272 ----- 2.070 -1.370 0.015 RESID 61 (E): 0.907 0.460 ----- -0.259 0.746 -0.171 RESID 62 (N): -1.281 0.026 ----- -0.727 0.979 0.822 RESID 63 (I): 1.691 -0.315 ----- -0.345 -1.086 0.207 RESID 64 (I): 2.887 -0.118 ----- -1.620 -1.146 -0.321 RESID 65 (T): 0.631 -0.154 ----- -1.046 1.241 0.119 RESID 66 (A): 1.865 -0.127 ----- -1.017 0.196 0.319 RESID 67 (G): -0.136 ----- ----- -0.149 ----- 0.576 RESID 68 (V): -0.294 -0.024 ----- -0.460 -0.931 0.782 RESID 69 (K): -2.038 0.050 ----- -0.302 2.032 -0.158 RESID 70 (G): -4.711 ----- ----- -1.250 ----- 0.885 RESID 71 (E): 3.367 0.359 ----- -0.302 4.244 1.224 RESID 72 (R): 0.211 0.064 ----- -0.577 1.277 1.096 RESID 73 (T): -1.445 -0.021 ----- -3.344 -1.067 0.491 RESID 74 (H): 1.147 0.311 ----- -0.890 0.472 -0.385 RESID 75 (Y): -1.148 -0.072 ----- 2.040 1.981 0.349 RESID 76 (I): 1.173 0.360 ----- -1.771 2.010 0.657 RESID 77 (S): 2.959 0.299 ----- -0.846 -2.045 0.644 RESID 78 (V): 0.888 0.574 ----- -0.919 1.339 1.335 RESID 79 (L): -0.073 0.062 ----- 0.022 0.303 0.232 RESID 80 (T): 4.781 0.650 ----- -1.922 -0.427 0.189 RESID 81 (E): -2.163 0.243 ----- -0.058 2.704 0.170 RESID 82 (N): 2.043 -0.101 ----- 0.744 -0.573 0.700 RESID 83 (G): -1.133 ----- ----- -0.280 ----- 0.340 RESID 84 (K): 2.721 0.116 ----- 0.073 -0.211 -0.152 RESID 85 (T): 3.633 0.577 ----- -1.315 -0.497 0.337 RESID 86 (T): -0.234 0.006 ----- -1.506 -0.071 0.691 RESID 87 (E): -0.167 0.867 ----- -1.361 2.357 0.324 RESID 88 (T): 1.923 -0.142 ----- -0.175 0.343 1.119 RESID 89 (V): 3.880 0.044 ----- -1.420 -0.244 0.123 RESID 90 (L): 2.994 -0.272 ----- 1.210 -0.297 1.048 RESID 91 (D): -1.792 0.154 ----- -0.571 0.188 -0.008 RESID 92 (S): 1.197 2.355 ----- -0.101 -2.196 0.414 RESID 93 (Q): 3.746 0.121 ----- 0.716 -0.104 1.081 RESID 94 (V): 8.050 -0.017 ----- 1.194 -0.482 0.596 RESID 95 (T): 1.308 -0.205 ----- 0.045 0.032 0.267 RESID 96 (K): 0.822 0.225 ----- -0.784 2.350 -0.350 RESID 97 (E): 5.887 0.065 ----- -0.164 0.320 0.522 RESID 98 (V): -1.083 -0.272 ----- -2.562 1.212 0.100 RESID 99 (I): -1.879 0.192 ----- -0.509 1.940 0.565 RESID 100 (N): -2.916 0.093 ----- 2.129 -1.901 0.017 RESID 101 (Q): -2.491 0.157 ----- -1.641 3.444 -0.422 RESID 102 (V): -0.713 0.906 ----- -2.135 2.193 -0.245 RESID 103 (V): 0.016 -0.075 ----- -0.749 0.279 1.127 RESID 104 (E): -1.818 0.785 ----- -0.878 0.386 0.832 RESID 105 (V): -3.154 0.095 ----- -2.593 2.283 0.143 RESID 106 (G): 2.359 ----- ----- 2.398 ----- 0.538 RESID 107 (A): 1.096 -0.157 ----- -0.614 -0.694 0.176 RESID 108 (P): ----- -0.131 ----- -1.006 -0.518 ----- RESID 109 (V): -2.680 0.288 ----- -3.553 0.194 -0.171 RESID 110 (T): 8.263 0.146 ----- -3.057 -1.093 0.458 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 90 Average Difference: -0.671 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 101 Average Difference: -0.104 +/- 0.391 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: 1.371 ppm Count: 95 Average Difference: 0.660 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 89 Average Difference: -0.443 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 90 Average Difference: -0.233 +/- 0.475 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 109.693 0.710 RESID 2 (G): H 8.459 8.459 8.421 0.038 RESID 10 (S): HA 4.435 4.435 4.540 -0.105 RESID 11 (S): CA 57.649 57.649 58.196 -0.547 RESID 11 (S): CB 62.672 62.672 63.752 -1.080 RESID 12 (G): N 110.471 110.471 111.314 -0.843 RESID 12 (G): CA 45.312 45.312 45.537 -0.225 RESID 12 (G): H 8.365 8.365 8.599 -0.234 RESID 13 (L): N 121.432 121.432 117.714 3.718 RESID 13 (L): HA 4.327 4.327 4.067 0.260 RESID 13 (L): CA 55.573 55.573 55.829 -0.256 RESID 13 (L): CB 42.428 42.428 41.763 0.665 RESID 13 (L): H 8.024 8.024 7.865 0.159 RESID 14 (V): N 122.309 122.309 115.216 7.093 RESID 14 (V): H 8.062 8.062 7.509 0.553 RESID 16 (R): N 121.951 121.951 118.428 3.523 RESID 16 (R): HA 4.312 4.312 4.400 -0.088 RESID 16 (R): CA 56.102 56.102 56.317 -0.215 RESID 16 (R): CB 30.891 30.891 30.835 0.056 RESID 16 (R): H 8.465 8.465 8.174 0.291 RESID 20 (M): HA 4.435 4.435 4.233 0.202 RESID 20 (M): CA 55.500 55.500 57.316 -1.816 RESID 20 (M): CB 32.070 32.070 32.963 -0.893 RESID 21 (S): N 117.005 117.005 112.309 4.696 RESID 21 (S): HA 4.435 4.435 4.571 -0.136 RESID 21 (S): CA 57.066 57.066 57.340 -0.273 RESID 21 (S): CB 62.566 62.566 65.731 -3.165 RESID 21 (S): H 8.332 8.332 7.418 0.914 RESID 22 (L): N 124.083 124.083 120.763 3.320 RESID 22 (L): HA 4.348 4.348 4.115 0.233 RESID 22 (L): CA 55.471 55.471 56.135 -0.664 RESID 22 (L): CB 42.322 42.322 42.271 0.051 RESID 22 (L): H 8.340 8.340 8.330 0.010 RESID 23 (D): N 120.867 120.867 112.244 8.623 RESID 23 (D): HA 4.566 4.566 4.602 -0.036 RESID 23 (D): CA 54.687 54.687 54.424 0.263 RESID 23 (D): CB 41.553 41.553 40.447 1.107 RESID 23 (D): H 8.312 8.312 7.769 0.543 RESID 24 (E): N 121.470 121.470 119.532 1.938 RESID 24 (E): HA 4.566 4.566 3.871 0.695 RESID 24 (E): CA 56.921 56.921 58.597 -1.676 RESID 24 (E): CB 30.015 30.015 28.851 1.164 RESID 24 (E): H 8.411 8.411 8.472 -0.061 RESID 25 (N): N 118.582 118.582 119.454 -0.872 RESID 25 (N): HA 4.707 4.707 4.492 0.215 RESID 25 (N): CA 53.593 53.593 54.163 -0.570 RESID 25 (N): CB 39.188 39.188 37.578 1.610 RESID 25 (N): H 8.436 8.436 8.484 -0.048 RESID 26 (E): N 121.262 121.262 114.593 6.669 RESID 26 (E): HA 4.247 4.247 4.111 0.136 RESID 26 (E): CA 56.310 56.310 57.159 -0.849 RESID 26 (E): CB 30.342 30.342 29.108 1.234 RESID 26 (E): H 8.196 8.196 8.414 -0.218 RESID 27 (V): N 121.381 121.381 117.392 3.989 RESID 27 (V): HA 4.036 4.036 4.447 -0.411 RESID 27 (V): CA 62.396 62.396 61.258 1.138 RESID 27 (V): CB 32.770 32.770 34.020 -1.250 RESID 27 (V): H 8.092 8.092 7.924 0.168 RESID 28 (A): N 127.549 127.549 124.217 3.332 RESID 28 (A): HA 4.300 4.300 4.385 -0.085 RESID 28 (A): CA 52.388 52.388 52.040 0.348 RESID 28 (A): CB 20.383 20.383 18.855 1.528 RESID 28 (A): H 8.280 8.280 8.496 -0.216 RESID 29 (A): N 122.963 122.963 123.451 -0.488 RESID 29 (A): HA 4.257 4.257 4.243 0.014 RESID 29 (A): CA 52.737 52.737 53.116 -0.379 RESID 29 (A): CB 20.585 20.585 19.074 1.511 RESID 29 (A): H 8.182 8.182 8.408 -0.226 RESID 30 (N): N 117.863 117.863 116.625 1.238 RESID 30 (N): HA 4.697 4.697 4.781 -0.084 RESID 30 (N): CA 53.107 53.107 52.752 0.355 RESID 30 (N): CB 38.876 38.876 38.877 -0.001 RESID 30 (N): H 8.323 8.323 8.326 -0.003 RESID 31 (V): N 120.074 120.074 116.851 3.223 RESID 31 (V): HA 4.131 4.131 4.033 0.098 RESID 31 (V): CA 60.983 60.983 63.825 -2.842 RESID 31 (V): CB 32.827 32.827 32.056 0.771 RESID 31 (V): H 8.041 8.041 8.263 -0.222 RESID 32 (E): N 124.378 124.378 120.277 4.101 RESID 32 (E): HA 4.339 4.339 4.718 -0.379 RESID 32 (E): CA 56.728 56.728 55.372 1.356 RESID 32 (E): CB 30.439 30.439 32.489 -2.050 RESID 32 (E): H 8.487 8.487 8.156 0.331 RESID 33 (T): N 116.772 116.772 113.688 3.084 RESID 33 (T): HA 4.312 4.312 4.490 -0.178 RESID 33 (T): CA 60.472 60.472 61.743 -1.271 RESID 33 (T): CB 68.412 68.412 69.450 -1.038 RESID 33 (T): H 8.224 8.224 7.930 0.294 RESID 34 (R): N 124.955 124.955 122.988 1.967 RESID 34 (R): HA 4.732 4.732 4.589 0.143 RESID 34 (R): CA 53.635 53.635 54.084 -0.449 RESID 34 (R): CB 30.581 30.581 30.671 -0.090 RESID 34 (R): H 8.438 8.438 7.821 0.617 RESID 35 (P): HA 4.667 4.667 4.370 0.297 RESID 35 (P): CA 61.995 61.995 63.654 -1.659 RESID 35 (P): CB 32.459 32.459 32.414 0.045 RESID 36 (E): N 121.398 121.398 118.533 2.865 RESID 36 (E): HA 4.509 4.509 4.623 -0.114 RESID 36 (E): CA 55.563 55.563 55.797 -0.234 RESID 36 (E): CB 31.628 31.628 30.964 0.664 RESID 36 (E): H 8.663 8.663 8.527 0.136 RESID 37 (L): N 125.233 125.233 122.699 2.534 RESID 37 (L): HA 5.240 5.240 4.862 0.378 RESID 37 (L): CA 54.120 54.120 54.489 -0.369 RESID 37 (L): CB 42.407 42.407 42.435 -0.028 RESID 37 (L): H 8.352 8.352 8.451 -0.099 RESID 38 (I): N 121.904 121.904 121.830 0.074 RESID 38 (I): HA 4.775 4.775 4.570 0.205 RESID 38 (I): CA 58.065 58.065 59.921 -1.856 RESID 38 (I): CB 41.790 41.790 40.173 1.617 RESID 38 (I): H 9.224 9.224 8.881 0.343 RESID 39 (T): N 111.692 111.692 111.410 0.282 RESID 39 (T): HA 5.443 5.443 5.119 0.324 RESID 39 (T): CA 57.825 57.825 61.140 -3.315 RESID 39 (T): CB 70.337 70.337 70.662 -0.325 RESID 39 (T): H 8.077 8.077 8.159 -0.082 RESID 40 (R): N 121.666 121.666 124.629 -2.963 RESID 40 (R): HA 4.707 4.707 4.883 -0.176 RESID 40 (R): CA 55.674 55.674 54.665 1.009 RESID 40 (R): CB 34.932 34.932 34.121 0.811 RESID 40 (R): H 8.558 8.558 9.284 -0.726 RESID 41 (T): N 115.335 115.335 115.078 0.257 RESID 41 (T): HA 5.345 5.345 5.167 0.178 RESID 41 (T): CA 59.028 59.028 61.724 -2.696 RESID 41 (T): CB 70.332 70.332 71.165 -0.833 RESID 41 (T): H 8.532 8.532 8.231 0.301 RESID 42 (E): N 122.278 122.278 125.315 -3.037 RESID 42 (E): HA 4.705 4.705 4.432 0.273 RESID 42 (E): CA 54.318 54.318 54.034 0.284 RESID 42 (E): CB 33.984 33.984 31.659 2.325 RESID 42 (E): H 9.049 9.049 9.262 -0.213 RESID 43 (E): N 122.782 122.782 126.284 -3.502 RESID 43 (E): HA 4.659 4.659 4.205 0.454 RESID 43 (E): CA 56.074 56.074 57.121 -1.047 RESID 43 (E): CB 31.559 31.559 29.156 2.403 RESID 43 (E): H 8.722 8.722 8.690 0.032 RESID 44 (I): N 123.255 123.255 127.549 -4.294 RESID 44 (I): HA 4.557 4.557 4.467 0.090 RESID 44 (I): CA 55.622 55.622 58.298 -2.676 RESID 44 (I): CB 40.902 40.902 38.573 2.329 RESID 44 (I): H 7.740 7.740 7.902 -0.162 RESID 45 (P): HA 4.177 4.177 4.574 -0.397 RESID 45 (P): CA 61.978 61.978 62.231 -0.253 RESID 45 (P): CB 32.314 32.314 32.357 -0.043 RESID 46 (F): N 114.670 114.670 118.332 -3.662 RESID 46 (F): HA 4.913 4.913 4.700 0.213 RESID 46 (F): CA 54.749 54.749 56.391 -1.642 RESID 46 (F): CB 42.057 42.057 40.718 1.339 RESID 46 (F): H 6.912 6.912 8.084 -1.172 RESID 47 (E): N 120.217 120.217 118.923 1.294 RESID 47 (E): HA 4.600 4.600 4.197 0.403 RESID 47 (E): CA 54.771 54.771 55.017 -0.247 RESID 47 (E): CB 32.338 32.338 31.118 1.220 RESID 47 (E): H 8.271 8.271 8.597 -0.326 RESID 48 (V): N 121.331 121.331 125.476 -4.145 RESID 48 (V): HA 4.734 4.734 4.246 0.488 RESID 48 (V): CA 61.472 61.472 62.915 -1.443 RESID 48 (V): CB 32.699 32.699 32.126 0.573 RESID 48 (V): H 8.625 8.625 8.414 0.211 RESID 49 (I): N 132.310 132.310 129.160 3.150 RESID 49 (I): HA 4.205 4.205 4.470 -0.265 RESID 49 (I): CA 58.886 58.886 59.118 -0.232 RESID 49 (I): CB 39.037 39.037 39.831 -0.794 RESID 49 (I): H 9.505 9.505 7.979 1.526 RESID 50 (K): N 125.764 125.764 122.142 3.622 RESID 50 (K): HA 5.284 5.284 4.857 0.427 RESID 50 (K): CA 54.802 54.802 54.805 -0.003 RESID 50 (K): CB 34.186 34.186 32.454 1.732 RESID 50 (K): H 8.507 8.507 8.267 0.240 RESID 51 (K): N 124.935 124.935 125.925 -0.990 RESID 51 (K): HA 4.608 4.608 4.393 0.215 RESID 51 (K): CA 54.006 54.006 55.925 -1.919 RESID 51 (K): CB 34.756 34.756 34.886 -0.131 RESID 51 (K): H 9.066 9.066 8.285 0.781 RESID 52 (E): N 124.186 124.186 122.985 1.201 RESID 52 (E): HA 4.621 4.621 4.812 -0.191 RESID 52 (E): CA 55.931 55.931 55.752 0.179 RESID 52 (E): CB 31.036 31.036 30.493 0.543 RESID 52 (E): H 8.777 8.777 8.515 0.262 RESID 53 (N): N 121.687 121.687 126.414 -4.727 RESID 53 (N): HA 5.240 5.240 5.222 0.018 RESID 53 (N): CA 49.409 49.409 50.002 -0.592 RESID 53 (N): CB 40.473 40.473 39.833 0.640 RESID 53 (N): H 8.890 8.890 8.515 0.375 RESID 54 (P): HA 4.587 4.587 4.388 0.199 RESID 54 (P): CA 62.650 62.650 64.508 -1.858 RESID 54 (P): CB 32.219 32.219 32.184 0.035 RESID 55 (N): N 115.629 115.629 116.018 -0.389 RESID 55 (N): HA 4.695 4.695 4.521 0.174 RESID 55 (N): CA 53.685 53.685 54.322 -0.637 RESID 55 (N): CB 39.137 39.137 38.457 0.680 RESID 55 (N): H 8.422 8.422 8.124 0.298 RESID 56 (L): N 121.277 121.277 121.213 0.064 RESID 56 (L): HA 4.686 4.686 4.247 0.439 RESID 56 (L): CA 52.145 52.145 54.514 -2.369 RESID 56 (L): CB 42.456 42.456 41.876 0.580 RESID 56 (L): H 7.278 7.278 7.385 -0.107 RESID 57 (P): HA 4.298 4.298 4.474 -0.176 RESID 57 (P): CA 61.332 61.332 62.228 -0.896 RESID 57 (P): CB 32.232 32.232 31.088 1.144 RESID 58 (A): N 123.896 123.896 122.152 1.744 RESID 58 (A): HA 3.892 3.892 3.930 -0.038 RESID 58 (A): CA 53.559 53.559 52.893 0.666 RESID 58 (A): CB 19.480 19.480 18.421 1.060 RESID 58 (A): H 8.263 8.263 7.790 0.473 RESID 59 (G): N 110.843 110.843 109.479 1.364 RESID 59 (G): CA 45.339 45.339 45.658 -0.319 RESID 59 (G): H 8.755 8.755 8.586 0.169 RESID 60 (Q): N 121.444 121.444 118.305 3.139 RESID 60 (Q): HA 4.251 4.251 4.630 -0.379 RESID 60 (Q): CA 56.080 56.080 54.349 1.731 RESID 60 (Q): CB 29.876 29.876 31.316 -1.440 RESID 60 (Q): H 7.877 7.877 7.999 -0.122 RESID 61 (E): N 123.364 123.364 121.630 1.734 RESID 61 (E): HA 5.241 5.241 5.510 -0.269 RESID 61 (E): CA 55.012 55.012 54.247 0.765 RESID 61 (E): CB 32.368 32.368 33.193 -0.825 RESID 61 (E): H 8.419 8.419 8.612 -0.193 RESID 62 (N): N 121.499 121.499 119.169 2.330 RESID 62 (N): HA 5.078 5.078 4.943 0.135 RESID 62 (N): CA 51.617 51.617 51.718 -0.101 RESID 62 (N): CB 40.999 40.999 40.803 0.196 RESID 62 (N): H 9.164 9.164 8.376 0.788 RESID 63 (I): N 125.976 125.976 120.063 5.913 RESID 63 (I): HA 3.979 3.979 4.584 -0.605 RESID 63 (I): CA 61.650 61.650 59.459 2.192 RESID 63 (I): CB 37.404 37.404 36.670 0.734 RESID 63 (I): H 9.032 9.032 8.517 0.515 RESID 64 (I): N 130.073 130.073 127.378 2.695 RESID 64 (I): HA 4.139 4.139 3.964 0.175 RESID 64 (I): CA 60.699 60.699 62.792 -2.094 RESID 64 (I): CB 38.029 38.029 37.658 0.371 RESID 64 (I): H 8.876 8.876 8.595 0.281 RESID 65 (T): N 116.771 116.771 114.725 2.046 RESID 65 (T): HA 4.349 4.349 4.426 -0.077 RESID 65 (T): CA 60.066 60.066 60.892 -0.826 RESID 65 (T): CB 71.059 71.059 70.121 0.938 RESID 65 (T): H 7.699 7.699 7.467 0.232 RESID 66 (A): N 130.117 130.117 128.633 1.484 RESID 66 (A): HA 3.928 3.928 4.057 -0.129 RESID 66 (A): CA 51.617 51.617 52.746 -1.129 RESID 66 (A): CB 19.653 19.653 19.324 0.329 RESID 66 (A): H 8.579 8.579 8.299 0.280 RESID 67 (G): N 107.619 107.619 109.374 -1.755 RESID 67 (G): CA 43.606 43.606 43.688 -0.082 RESID 67 (G): H 8.387 8.387 7.975 0.412 RESID 68 (V): N 123.776 123.776 122.901 0.875 RESID 68 (V): HA 4.124 4.124 4.329 -0.205 RESID 68 (V): CA 60.443 60.443 60.600 -0.157 RESID 68 (V): CB 34.972 34.972 35.929 -0.957 RESID 68 (V): H 8.966 8.966 8.331 0.635 RESID 69 (K): N 125.803 125.803 127.694 -1.891 RESID 69 (K): HA 4.448 4.448 4.311 0.138 RESID 69 (K): CA 57.012 57.012 57.471 -0.459 RESID 69 (K): CB 33.410 33.410 32.055 1.355 RESID 69 (K): H 8.799 8.799 8.974 -0.175 RESID 70 (G): N 108.188 108.188 112.788 -4.600 RESID 70 (G): CA 43.549 43.549 44.673 -1.124 RESID 70 (G): H 8.858 8.858 8.015 0.843 RESID 71 (E): N 123.030 123.030 119.086 3.944 RESID 71 (E): HA 5.059 5.059 4.644 0.415 RESID 71 (E): CA 56.146 56.146 56.607 -0.461 RESID 71 (E): CB 36.142 36.142 31.936 4.207 RESID 71 (E): H 9.538 9.538 8.314 1.224 RESID 72 (R): N 126.426 126.426 125.765 0.661 RESID 72 (R): HA 5.059 5.059 4.812 0.247 RESID 72 (R): CA 54.001 54.001 54.550 -0.549 RESID 72 (R): CB 33.500 33.500 32.499 1.001 RESID 72 (R): H 9.191 9.191 8.092 1.099 RESID 73 (T): N 120.983 120.983 122.925 -1.942 RESID 73 (T): HA 4.522 4.522 4.838 -0.316 RESID 73 (T): CA 60.953 60.953 64.350 -3.397 RESID 73 (T): CB 68.412 68.412 69.783 -1.371 RESID 73 (T): H 9.249 9.249 8.300 0.949 RESID 74 (H): N 125.685 125.685 124.869 0.816 RESID 74 (H): HA 5.153 5.153 4.532 0.621 RESID 74 (H): CA 54.487 54.487 55.333 -0.846 RESID 74 (H): CB 32.997 32.997 31.606 1.391 RESID 74 (H): H 9.056 9.056 9.095 -0.040 RESID 75 (Y): N 123.688 123.688 125.486 -1.798 RESID 75 (Y): HA 4.868 4.868 4.986 -0.118 RESID 75 (Y): CA 56.499 56.499 54.235 2.264 RESID 75 (Y): CB 38.425 38.425 36.491 1.934 RESID 75 (Y): H 8.945 8.945 7.643 1.302 RESID 76 (I): N 125.717 125.717 124.593 1.124 RESID 76 (I): HA 4.800 4.800 4.344 0.456 RESID 76 (I): CA 58.787 58.787 60.872 -2.085 RESID 76 (I): CB 42.034 42.034 39.355 2.679 RESID 76 (I): H 9.079 9.079 8.314 0.765 RESID 77 (S): N 120.473 120.473 120.289 0.184 RESID 77 (S): HA 5.183 5.183 4.754 0.429 RESID 77 (S): CA 55.930 55.930 57.397 -1.467 RESID 77 (S): CB 63.118 63.118 64.684 -1.566 RESID 77 (S): H 9.047 9.047 8.089 0.958 RESID 78 (V): N 128.488 128.488 127.633 0.855 RESID 78 (V): HA 4.729 4.729 4.227 0.502 RESID 78 (V): CA 60.517 60.517 61.421 -0.904 RESID 78 (V): CB 33.685 33.685 32.013 1.672 RESID 78 (V): H 9.301 9.301 7.857 1.444 RESID 79 (L): N 129.698 129.698 130.764 -1.066 RESID 79 (L): HA 4.783 4.783 4.688 0.095 RESID 79 (L): CA 53.873 53.873 54.056 -0.183 RESID 79 (L): CB 45.605 45.605 42.960 2.645 RESID 79 (L): H 8.553 8.553 8.161 0.392 RESID 80 (T): N 123.276 123.276 121.862 1.414 RESID 80 (T): HA 5.096 5.096 4.490 0.606 RESID 80 (T): CA 60.231 60.231 62.329 -2.098 RESID 80 (T): CB 68.171 68.171 68.373 -0.202 RESID 80 (T): H 8.754 8.754 8.756 -0.002 RESID 81 (E): N 125.405 125.405 127.888 -2.483 RESID 81 (E): HA 4.530 4.530 4.297 0.233 RESID 81 (E): CA 55.372 55.372 56.110 -0.738 RESID 81 (E): CB 32.374 32.374 29.023 3.350 RESID 81 (E): H 8.615 8.615 8.311 0.304 RESID 82 (N): N 124.375 124.375 120.991 3.384 RESID 82 (N): HA 4.360 4.360 4.398 -0.038 RESID 82 (N): CA 54.328 54.328 53.487 0.841 RESID 82 (N): CB 37.432 37.432 37.499 -0.067 RESID 82 (N): H 9.559 9.559 8.835 0.724 RESID 83 (G): N 103.733 103.733 105.117 -1.384 RESID 83 (G): CA 45.359 45.359 44.628 0.731 RESID 83 (G): H 8.626 8.626 8.159 0.467 RESID 84 (K): N 121.407 121.407 119.691 1.716 RESID 84 (K): HA 4.698 4.698 4.517 0.181 RESID 84 (K): CA 55.182 55.182 55.543 -0.361 RESID 84 (K): CB 34.807 34.807 35.079 -0.272 RESID 84 (K): H 7.813 7.813 7.995 -0.182 RESID 85 (T): N 121.799 121.799 121.613 0.186 RESID 85 (T): HA 5.194 5.194 4.842 0.352 RESID 85 (T): CA 60.472 60.472 61.948 -1.476 RESID 85 (T): CB 69.134 69.134 69.302 -0.168 RESID 85 (T): H 8.796 8.796 8.478 0.318 RESID 86 (T): N 122.071 122.071 122.433 -0.362 RESID 86 (T): HA 4.535 4.535 4.596 -0.061 RESID 86 (T): CA 59.990 59.990 61.167 -1.177 RESID 86 (T): CB 69.856 69.856 70.880 -1.024 RESID 86 (T): H 9.134 9.134 8.147 0.987 RESID 87 (E): N 126.429 126.429 123.435 2.994 RESID 87 (E): HA 5.030 5.030 4.606 0.424 RESID 87 (E): CA 55.029 55.029 55.483 -0.454 RESID 87 (E): CB 31.746 31.746 30.038 1.708 RESID 87 (E): H 8.905 8.905 8.607 0.298 RESID 88 (T): N 120.353 120.353 119.983 0.370 RESID 88 (T): HA 4.450 4.450 4.528 -0.078 RESID 88 (T): CA 60.472 60.472 61.210 -0.738 RESID 88 (T): CB 70.646 70.646 70.952 -0.306 RESID 88 (T): H 9.016 9.016 8.494 0.522 RESID 89 (V): N 128.484 128.484 126.952 1.532 RESID 89 (V): HA 3.978 3.978 3.925 0.053 RESID 89 (V): CA 62.471 62.471 64.116 -1.645 RESID 89 (V): CB 31.216 31.216 32.319 -1.103 RESID 89 (V): H 9.054 9.054 8.872 0.182 RESID 90 (L): N 130.587 130.587 130.006 0.581 RESID 90 (L): HA 4.325 4.325 4.744 -0.419 RESID 90 (L): CA 56.129 56.129 54.995 1.135 RESID 90 (L): CB 42.958 42.958 42.940 0.018 RESID 90 (L): H 9.426 9.426 8.446 0.980 RESID 91 (D): N 114.928 114.928 118.100 -3.172 RESID 91 (D): HA 4.846 4.846 4.719 0.127 RESID 91 (D): CA 53.688 53.688 53.444 0.244 RESID 91 (D): CB 43.521 43.521 43.755 -0.234 RESID 91 (D): H 7.924 7.924 8.019 -0.095 RESID 92 (S): N 117.203 117.203 116.791 0.412 RESID 92 (S): HA 5.519 5.519 2.665 2.854 RESID 92 (S): CA 56.622 56.622 56.141 0.481 RESID 92 (S): CB 63.359 63.359 64.721 -1.362 RESID 92 (S): H 8.376 8.376 8.131 0.245 RESID 93 (Q): N 122.058 122.058 119.494 2.564 RESID 93 (Q): HA 4.731 4.731 4.512 0.219 RESID 93 (Q): CA 54.781 54.781 53.861 0.920 RESID 93 (Q): CB 33.312 33.312 31.708 1.604 RESID 93 (Q): H 9.005 9.005 7.988 1.017 RESID 94 (V): N 125.231 125.231 120.852 4.379 RESID 94 (V): HA 4.233 4.233 4.126 0.107 RESID 94 (V): CA 63.282 63.282 62.480 0.802 RESID 94 (V): CB 30.906 30.906 32.191 -1.285 RESID 94 (V): H 9.085 9.085 8.566 0.519 RESID 95 (T): N 121.170 121.170 122.070 -0.900 RESID 95 (T): HA 4.384 4.384 4.585 -0.201 RESID 95 (T): CA 60.953 60.953 60.878 0.075 RESID 95 (T): CB 68.653 68.653 68.413 0.240 RESID 95 (T): H 8.521 8.521 8.273 0.248 RESID 96 (K): N 123.236 123.236 121.720 1.516 RESID 96 (K): HA 4.418 4.418 4.217 0.201 RESID 96 (K): CA 56.418 56.418 57.093 -0.675 RESID 96 (K): CB 35.690 35.690 33.741 1.949 RESID 96 (K): H 7.912 7.912 8.122 -0.210 RESID 97 (E): N 125.835 125.835 119.581 6.254 RESID 97 (E): HA 4.151 4.151 4.069 0.082 RESID 97 (E): CA 56.412 56.412 56.953 -0.541 RESID 97 (E): CB 29.948 29.948 29.363 0.585 RESID 97 (E): H 8.665 8.665 8.276 0.389 RESID 98 (V): N 122.204 122.204 122.524 -0.320 RESID 98 (V): HA 3.915 3.915 4.219 -0.304 RESID 98 (V): CA 60.208 60.208 62.866 -2.658 RESID 98 (V): CB 33.692 33.692 32.420 1.272 RESID 98 (V): H 8.339 8.339 8.260 0.079 RESID 99 (I): N 127.874 127.874 129.431 -1.557 RESID 99 (I): HA 4.197 4.197 3.955 0.242 RESID 99 (I): CA 60.606 60.606 61.702 -1.096 RESID 99 (I): CB 39.186 39.186 38.219 0.967 RESID 99 (I): H 8.608 8.608 7.907 0.701 RESID 100 (N): N 123.343 123.343 125.314 -1.971 RESID 100 (N): HA 4.914 4.914 4.805 0.109 RESID 100 (N): CA 53.704 53.704 52.351 1.353 RESID 100 (N): CB 37.731 37.731 39.774 -2.043 RESID 100 (N): H 8.446 8.446 8.360 0.086 RESID 101 (Q): N 120.980 120.980 122.464 -1.484 RESID 101 (Q): HA 4.325 4.325 4.424 -0.099 RESID 101 (Q): CA 54.659 54.659 55.641 -0.982 RESID 101 (Q): CB 31.616 31.616 28.714 2.902 RESID 101 (Q): H 8.254 8.254 8.671 -0.417 RESID 102 (V): N 127.057 127.057 128.661 -1.604 RESID 102 (V): HA 4.965 4.965 4.042 0.923 RESID 102 (V): CA 60.264 60.264 62.274 -2.010 RESID 102 (V): CB 33.626 33.626 30.733 2.893 RESID 102 (V): H 8.742 8.742 8.633 0.109 RESID 103 (V): N 127.794 127.794 123.324 4.470 RESID 103 (V): HA 4.812 4.812 5.135 -0.323 RESID 103 (V): CA 58.547 58.547 59.560 -1.013 RESID 103 (V): CB 35.718 35.718 34.416 1.302 RESID 103 (V): H 9.160 9.160 7.797 1.363 RESID 104 (E): N 125.160 125.160 127.092 -1.932 RESID 104 (E): HA 5.513 5.513 4.678 0.835 RESID 104 (E): CA 53.721 53.721 55.030 -1.309 RESID 104 (E): CB 32.383 32.383 31.676 0.707 RESID 104 (E): H 9.085 9.085 8.382 0.703 RESID 105 (V): N 117.602 117.602 119.888 -2.286 RESID 105 (V): HA 5.241 5.241 5.273 -0.032 RESID 105 (V): CA 57.055 57.055 59.334 -2.279 RESID 105 (V): CB 35.204 35.204 32.921 2.283 RESID 105 (V): H 8.536 8.536 8.992 -0.456 RESID 106 (G): N 111.023 111.023 114.824 -3.801 RESID 106 (G): CA 46.117 46.117 45.184 0.933 RESID 106 (G): H 8.635 8.635 8.692 -0.057 RESID 107 (A): N 127.369 127.369 126.778 0.591 RESID 107 (A): HA 4.515 4.515 4.497 0.018 RESID 107 (A): CA 50.477 50.477 50.790 -0.313 RESID 107 (A): CB 19.924 19.924 20.012 -0.088 RESID 107 (A): H 7.929 7.929 7.700 0.229 RESID 108 (P): HA 4.494 4.494 4.700 -0.206 RESID 108 (P): CA 61.698 61.698 63.188 -1.490 RESID 108 (P): CB 31.900 31.900 32.555 -0.655 RESID 109 (V): N 119.821 119.821 116.317 3.504 RESID 109 (V): HA 4.092 4.092 4.137 -0.045 RESID 109 (V): CA 60.949 60.949 62.242 -1.293 RESID 109 (V): CB 32.389 32.389 32.628 -0.239 RESID 109 (V): H 8.303 8.303 8.223 0.080 RESID 110 (T): N 118.171 118.171 115.617 2.554 RESID 110 (T): HA 4.338 4.338 4.041 0.297 RESID 110 (T): CA 59.028 59.028 63.452 -4.424 RESID 110 (T): CB 67.676 67.676 68.742 -1.066 RESID 110 (T): H 8.209 8.209 7.896 0.313 N HA C CA CB H RESID 10 (S): ----- -0.105 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -0.547 -1.080 ----- RESID 12 (G): -0.843 ----- ----- -0.225 ----- -0.234 RESID 13 (L): 3.718 0.260 ----- -0.256 0.665 0.159 RESID 14 (V): 7.093 ----- ----- ----- ----- 0.553 RESID 16 (R): 3.523 -0.088 ----- -0.215 0.056 0.291 RESID 20 (M): ----- 0.202 ----- -1.816 -0.893 ----- RESID 21 (S): 4.696 -0.136 ----- -0.273 -3.165 0.914 RESID 22 (L): 3.320 0.233 ----- -0.664 0.051 0.010 RESID 23 (D): 8.623 -0.036 ----- 0.263 1.107 0.543 RESID 24 (E): 1.938 0.695 ----- -1.676 1.164 -0.061 RESID 25 (N): -0.872 0.215 ----- -0.570 1.610 -0.048 RESID 26 (E): 6.669 0.136 ----- -0.849 1.234 -0.218 RESID 27 (V): 3.989 -0.411 ----- 1.138 -1.250 0.168 RESID 28 (A): 3.332 -0.085 ----- 0.348 1.528 -0.216 RESID 29 (A): -0.488 0.014 ----- -0.379 1.511 -0.226 RESID 30 (N): 1.238 -0.084 ----- 0.355 -0.001 -0.003 RESID 31 (V): 3.223 0.098 ----- -2.842 0.771 -0.222 RESID 32 (E): 4.101 -0.379 ----- 1.356 -2.050 0.331 RESID 33 (T): 3.084 -0.178 ----- -1.271 -1.038 0.294 RESID 34 (R): 1.967 0.143 ----- -0.449 -0.090 0.617 RESID 35 (P): ----- 0.297 ----- -1.659 0.045 ----- RESID 36 (E): 2.865 -0.114 ----- -0.234 0.664 0.136 RESID 37 (L): 2.534 0.378 ----- -0.369 -0.028 -0.099 RESID 38 (I): 0.074 0.205 ----- -1.856 1.617 0.343 RESID 39 (T): 0.282 0.324 ----- -3.315 -0.325 -0.082 RESID 40 (R): -2.963 -0.176 ----- 1.009 0.811 -0.726 RESID 41 (T): 0.257 0.178 ----- -2.696 -0.833 0.301 RESID 42 (E): -3.037 0.273 ----- 0.284 2.325 -0.213 RESID 43 (E): -3.502 0.454 ----- -1.047 2.403 0.032 RESID 44 (I): -4.294 0.090 ----- -2.676 2.329 -0.162 RESID 45 (P): ----- -0.397 ----- -0.253 -0.043 ----- RESID 46 (F): -3.662 0.213 ----- -1.642 1.339 -1.172 RESID 47 (E): 1.294 0.403 ----- -0.247 1.220 -0.326 RESID 48 (V): -4.145 0.488 ----- -1.443 0.573 0.211 RESID 49 (I): 3.150 -0.265 ----- -0.232 -0.794 1.526 RESID 50 (K): 3.622 0.427 ----- -0.003 1.732 0.240 RESID 51 (K): -0.990 0.215 ----- -1.919 -0.131 0.781 RESID 52 (E): 1.201 -0.191 ----- 0.179 0.543 0.262 RESID 53 (N): -4.727 0.018 ----- -0.592 0.640 0.375 RESID 54 (P): ----- 0.199 ----- -1.858 0.035 ----- RESID 55 (N): -0.389 0.174 ----- -0.637 0.680 0.298 RESID 56 (L): 0.064 0.439 ----- -2.369 0.580 -0.107 RESID 57 (P): ----- -0.176 ----- -0.896 1.144 ----- RESID 58 (A): 1.744 -0.038 ----- 0.666 1.060 0.473 RESID 59 (G): 1.364 ----- ----- -0.319 ----- 0.169 RESID 60 (Q): 3.139 -0.379 ----- 1.731 -1.440 -0.122 RESID 61 (E): 1.734 -0.269 ----- 0.765 -0.825 -0.193 RESID 62 (N): 2.330 0.135 ----- -0.101 0.196 0.788 RESID 63 (I): 5.913 -0.605 ----- 2.192 0.734 0.515 RESID 64 (I): 2.695 0.175 ----- -2.094 0.371 0.281 RESID 65 (T): 2.046 -0.077 ----- -0.826 0.938 0.232 RESID 66 (A): 1.484 -0.129 ----- -1.129 0.329 0.280 RESID 67 (G): -1.755 ----- ----- -0.082 ----- 0.412 RESID 68 (V): 0.875 -0.205 ----- -0.157 -0.957 0.635 RESID 69 (K): -1.891 0.138 ----- -0.459 1.355 -0.175 RESID 70 (G): -4.600 ----- ----- -1.124 ----- 0.843 RESID 71 (E): 3.944 0.415 ----- -0.461 4.207 1.224 RESID 72 (R): 0.661 0.247 ----- -0.549 1.001 1.099 RESID 73 (T): -1.942 -0.316 ----- -3.397 -1.371 0.949 RESID 74 (H): 0.816 0.621 ----- -0.846 1.391 -0.040 RESID 75 (Y): -1.798 -0.118 ----- 2.264 1.934 1.302 RESID 76 (I): 1.124 0.456 ----- -2.085 2.679 0.765 RESID 77 (S): 0.184 0.429 ----- -1.467 -1.566 0.958 RESID 78 (V): 0.855 0.502 ----- -0.904 1.672 1.444 RESID 79 (L): -1.066 0.095 ----- -0.183 2.645 0.392 RESID 80 (T): 1.414 0.606 ----- -2.098 -0.202 -0.002 RESID 81 (E): -2.483 0.233 ----- -0.738 3.350 0.304 RESID 82 (N): 3.384 -0.038 ----- 0.841 -0.067 0.724 RESID 83 (G): -1.384 ----- ----- 0.731 ----- 0.467 RESID 84 (K): 1.716 0.181 ----- -0.361 -0.272 -0.182 RESID 85 (T): 0.186 0.352 ----- -1.476 -0.168 0.318 RESID 86 (T): -0.362 -0.061 ----- -1.177 -1.024 0.987 RESID 87 (E): 2.994 0.424 ----- -0.454 1.708 0.298 RESID 88 (T): 0.370 -0.078 ----- -0.738 -0.306 0.522 RESID 89 (V): 1.532 0.053 ----- -1.645 -1.103 0.182 RESID 90 (L): 0.581 -0.419 ----- 1.135 0.018 0.980 RESID 91 (D): -3.172 0.127 ----- 0.244 -0.234 -0.095 RESID 92 (S): 0.412 2.854 ----- 0.481 -1.362 0.245 RESID 93 (Q): 2.564 0.219 ----- 0.920 1.604 1.017 RESID 94 (V): 4.379 0.107 ----- 0.802 -1.285 0.519 RESID 95 (T): -0.900 -0.201 ----- 0.075 0.240 0.248 RESID 96 (K): 1.516 0.201 ----- -0.675 1.949 -0.210 RESID 97 (E): 6.254 0.082 ----- -0.541 0.585 0.389 RESID 98 (V): -0.320 -0.304 ----- -2.658 1.272 0.079 RESID 99 (I): -1.557 0.242 ----- -1.096 0.967 0.701 RESID 100 (N): -1.971 0.109 ----- 1.353 -2.043 0.086 RESID 101 (Q): -1.484 -0.099 ----- -0.982 2.902 -0.417 RESID 102 (V): -1.604 0.923 ----- -2.010 2.893 0.109 RESID 103 (V): 4.470 -0.323 ----- -1.013 1.302 1.363 RESID 104 (E): -1.932 0.835 ----- -1.309 0.707 0.703 RESID 105 (V): -2.286 -0.032 ----- -2.279 2.283 -0.456 RESID 106 (G): -3.801 ----- ----- 0.933 ----- -0.057 RESID 107 (A): 0.591 0.018 ----- -0.313 -0.088 0.229 RESID 108 (P): ----- -0.206 ----- -1.490 -0.655 ----- RESID 109 (V): 3.504 -0.045 ----- -1.293 -0.239 0.080 RESID 110 (T): 2.554 0.297 ----- -4.424 -1.066 0.313 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 90 Average Difference: -0.885 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 101 Average Difference: -0.102 +/- 0.426 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: 1.383 ppm Count: 95 Average Difference: 0.662 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 89 Average Difference: -0.479 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 90 Average Difference: -0.289 +/- 0.482 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.403 110.403 110.648 -0.245 RESID 2 (G): H 8.459 8.459 8.312 0.147 RESID 10 (S): HA 4.435 4.435 4.265 0.170 RESID 11 (S): CA 57.649 57.649 58.801 -1.152 RESID 11 (S): CB 62.672 62.672 63.058 -0.386 RESID 12 (G): N 110.471 110.471 106.038 4.433 RESID 12 (G): CA 45.312 45.312 44.883 0.429 RESID 12 (G): H 8.365 8.365 8.102 0.263 RESID 13 (L): N 121.432 121.432 123.650 -2.218 RESID 13 (L): HA 4.327 4.327 4.820 -0.493 RESID 13 (L): CA 55.573 55.573 54.582 0.991 RESID 13 (L): CB 42.428 42.428 42.159 0.269 RESID 13 (L): H 8.024 8.024 7.841 0.183 RESID 14 (V): N 122.309 122.309 117.304 5.005 RESID 14 (V): H 8.062 8.062 7.873 0.189 RESID 16 (R): N 121.951 121.951 122.518 -0.567 RESID 16 (R): HA 4.312 4.312 4.301 0.011 RESID 16 (R): CA 56.102 56.102 55.990 0.112 RESID 16 (R): CB 30.891 30.891 30.806 0.085 RESID 16 (R): H 8.465 8.465 8.344 0.121 RESID 20 (M): HA 4.435 4.435 4.236 0.199 RESID 20 (M): CA 55.500 55.500 56.251 -0.751 RESID 20 (M): CB 32.070 32.070 32.521 -0.451 RESID 21 (S): N 117.005 117.005 123.034 -6.029 RESID 21 (S): HA 4.435 4.435 4.708 -0.273 RESID 21 (S): CA 57.066 57.066 58.291 -1.225 RESID 21 (S): CB 62.566 62.566 62.804 -0.238 RESID 21 (S): H 8.332 8.332 8.332 0.000 RESID 22 (L): N 124.083 124.083 120.865 3.218 RESID 22 (L): HA 4.348 4.348 4.941 -0.593 RESID 22 (L): CA 55.471 55.471 54.225 1.246 RESID 22 (L): CB 42.322 42.322 44.250 -1.928 RESID 22 (L): H 8.340 8.340 7.614 0.726 RESID 23 (D): N 120.867 120.867 119.948 0.919 RESID 23 (D): HA 4.566 4.566 4.482 0.084 RESID 23 (D): CA 54.687 54.687 55.749 -1.062 RESID 23 (D): CB 41.553 41.553 41.297 0.256 RESID 23 (D): H 8.312 8.312 8.802 -0.490 RESID 24 (E): N 121.470 121.470 119.108 2.362 RESID 24 (E): HA 4.566 4.566 4.295 0.271 RESID 24 (E): CA 56.921 56.921 56.433 0.488 RESID 24 (E): CB 30.015 30.015 30.505 -0.490 RESID 24 (E): H 8.411 8.411 8.188 0.223 RESID 25 (N): N 118.582 118.582 120.967 -2.385 RESID 25 (N): HA 4.707 4.707 4.834 -0.127 RESID 25 (N): CA 53.593 53.593 52.772 0.821 RESID 25 (N): CB 39.188 39.188 39.849 -0.661 RESID 25 (N): H 8.436 8.436 8.615 -0.179 RESID 26 (E): N 121.262 121.262 124.454 -3.192 RESID 26 (E): HA 4.247 4.247 4.151 0.096 RESID 26 (E): CA 56.310 56.310 58.723 -2.413 RESID 26 (E): CB 30.342 30.342 29.700 0.642 RESID 26 (E): H 8.196 8.196 8.862 -0.666 RESID 27 (V): N 121.381 121.381 116.471 4.910 RESID 27 (V): HA 4.036 4.036 4.144 -0.108 RESID 27 (V): CA 62.396 62.396 62.158 0.238 RESID 27 (V): CB 32.770 32.770 32.485 0.285 RESID 27 (V): H 8.092 8.092 8.114 -0.022 RESID 28 (A): N 127.549 127.549 122.864 4.685 RESID 28 (A): HA 4.300 4.300 4.098 0.202 RESID 28 (A): CA 52.388 52.388 52.553 -0.165 RESID 28 (A): CB 20.383 20.383 17.976 2.407 RESID 28 (A): H 8.280 8.280 7.897 0.383 RESID 29 (A): N 122.963 122.963 125.094 -2.131 RESID 29 (A): HA 4.257 4.257 4.343 -0.086 RESID 29 (A): CA 52.737 52.737 51.668 1.069 RESID 29 (A): CB 20.585 20.585 20.292 0.293 RESID 29 (A): H 8.182 8.182 7.856 0.326 RESID 30 (N): N 117.863 117.863 121.470 -3.607 RESID 30 (N): HA 4.697 4.697 4.757 -0.060 RESID 30 (N): CA 53.107 53.107 53.008 0.098 RESID 30 (N): CB 38.876 38.876 39.929 -1.053 RESID 30 (N): H 8.323 8.323 8.372 -0.049 RESID 31 (V): N 120.074 120.074 121.896 -1.822 RESID 31 (V): HA 4.131 4.131 3.946 0.185 RESID 31 (V): CA 60.983 60.983 62.589 -1.606 RESID 31 (V): CB 32.827 32.827 31.828 0.999 RESID 31 (V): H 8.041 8.041 8.115 -0.074 RESID 32 (E): N 124.378 124.378 125.185 -0.807 RESID 32 (E): HA 4.339 4.339 4.419 -0.080 RESID 32 (E): CA 56.728 56.728 56.046 0.682 RESID 32 (E): CB 30.439 30.439 28.649 1.790 RESID 32 (E): H 8.487 8.487 8.618 -0.131 RESID 33 (T): N 116.772 116.772 115.718 1.054 RESID 33 (T): HA 4.312 4.312 4.599 -0.287 RESID 33 (T): CA 60.472 60.472 60.576 -0.104 RESID 33 (T): CB 68.412 68.412 70.147 -1.735 RESID 33 (T): H 8.224 8.224 7.765 0.459 RESID 34 (R): N 124.955 124.955 122.102 2.853 RESID 34 (R): HA 4.732 4.732 4.770 -0.038 RESID 34 (R): CA 53.635 53.635 54.010 -0.374 RESID 34 (R): CB 30.581 30.581 30.856 -0.275 RESID 34 (R): H 8.438 8.438 8.537 -0.099 RESID 35 (P): HA 4.667 4.667 4.459 0.208 RESID 35 (P): CA 61.995 61.995 62.623 -0.628 RESID 35 (P): CB 32.459 32.459 32.564 -0.105 RESID 36 (E): N 121.398 121.398 118.777 2.621 RESID 36 (E): HA 4.509 4.509 4.561 -0.052 RESID 36 (E): CA 55.563 55.563 55.890 -0.327 RESID 36 (E): CB 31.628 31.628 31.017 0.611 RESID 36 (E): H 8.663 8.663 8.523 0.140 RESID 37 (L): N 125.233 125.233 124.275 0.958 RESID 37 (L): HA 5.240 5.240 4.740 0.500 RESID 37 (L): CA 54.120 54.120 54.889 -0.769 RESID 37 (L): CB 42.407 42.407 42.178 0.229 RESID 37 (L): H 8.352 8.352 8.509 -0.157 RESID 38 (I): N 121.904 121.904 122.506 -0.602 RESID 38 (I): HA 4.775 4.775 4.883 -0.108 RESID 38 (I): CA 58.065 58.065 59.760 -1.695 RESID 38 (I): CB 41.790 41.790 40.541 1.249 RESID 38 (I): H 9.224 9.224 8.938 0.286 RESID 39 (T): N 111.692 111.692 111.375 0.317 RESID 39 (T): HA 5.443 5.443 5.157 0.286 RESID 39 (T): CA 57.825 57.825 60.708 -2.883 RESID 39 (T): CB 70.337 70.337 71.280 -0.943 RESID 39 (T): H 8.077 8.077 8.259 -0.182 RESID 40 (R): N 121.666 121.666 121.165 0.501 RESID 40 (R): HA 4.707 4.707 4.553 0.154 RESID 40 (R): CA 55.674 55.674 55.281 0.393 RESID 40 (R): CB 34.932 34.932 33.059 1.873 RESID 40 (R): H 8.558 8.558 8.993 -0.435 RESID 41 (T): N 115.335 115.335 120.076 -4.741 RESID 41 (T): HA 5.345 5.345 4.914 0.431 RESID 41 (T): CA 59.028 59.028 61.410 -2.382 RESID 41 (T): CB 70.332 70.332 69.805 0.527 RESID 41 (T): H 8.532 8.532 8.559 -0.027 RESID 42 (E): N 122.278 122.278 127.839 -5.561 RESID 42 (E): HA 4.705 4.705 4.520 0.185 RESID 42 (E): CA 54.318 54.318 54.535 -0.217 RESID 42 (E): CB 33.984 33.984 30.865 3.119 RESID 42 (E): H 9.049 9.049 8.166 0.883 RESID 43 (E): N 122.782 122.782 123.395 -0.613 RESID 43 (E): HA 4.659 4.659 4.167 0.492 RESID 43 (E): CA 56.074 56.074 56.525 -0.451 RESID 43 (E): CB 31.559 31.559 29.269 2.290 RESID 43 (E): H 8.722 8.722 8.647 0.075 RESID 44 (I): N 123.255 123.255 127.514 -4.259 RESID 44 (I): HA 4.557 4.557 4.307 0.250 RESID 44 (I): CA 55.622 55.622 58.924 -3.302 RESID 44 (I): CB 40.902 40.902 37.964 2.938 RESID 44 (I): H 7.740 7.740 7.866 -0.126 RESID 45 (P): HA 4.177 4.177 4.540 -0.363 RESID 45 (P): CA 61.978 61.978 61.924 0.054 RESID 45 (P): CB 32.314 32.314 32.695 -0.381 RESID 46 (F): N 114.670 114.670 118.441 -3.771 RESID 46 (F): HA 4.913 4.913 4.617 0.296 RESID 46 (F): CA 54.749 54.749 56.699 -1.950 RESID 46 (F): CB 42.057 42.057 40.097 1.960 RESID 46 (F): H 6.912 6.912 7.763 -0.851 RESID 47 (E): N 120.217 120.217 120.642 -0.425 RESID 47 (E): HA 4.600 4.600 4.560 0.040 RESID 47 (E): CA 54.771 54.771 55.974 -1.203 RESID 47 (E): CB 32.338 32.338 31.904 0.434 RESID 47 (E): H 8.271 8.271 8.688 -0.417 RESID 48 (V): N 121.331 121.331 125.199 -3.868 RESID 48 (V): HA 4.734 4.734 4.213 0.521 RESID 48 (V): CA 61.472 61.472 62.357 -0.885 RESID 48 (V): CB 32.699 32.699 32.396 0.303 RESID 48 (V): H 8.625 8.625 8.473 0.152 RESID 49 (I): N 132.310 132.310 127.635 4.675 RESID 49 (I): HA 4.205 4.205 4.409 -0.204 RESID 49 (I): CA 58.886 58.886 59.810 -0.924 RESID 49 (I): CB 39.037 39.037 40.466 -1.429 RESID 49 (I): H 9.505 9.505 8.036 1.469 RESID 50 (K): N 125.764 125.764 122.681 3.083 RESID 50 (K): HA 5.284 5.284 4.547 0.737 RESID 50 (K): CA 54.802 54.802 55.384 -0.582 RESID 50 (K): CB 34.186 34.186 32.470 1.716 RESID 50 (K): H 8.507 8.507 8.397 0.110 RESID 51 (K): N 124.935 124.935 125.366 -0.431 RESID 51 (K): HA 4.608 4.608 4.520 0.088 RESID 51 (K): CA 54.006 54.006 55.112 -1.106 RESID 51 (K): CB 34.756 34.756 35.442 -0.686 RESID 51 (K): H 9.066 9.066 8.190 0.876 RESID 52 (E): N 124.186 124.186 121.994 2.192 RESID 52 (E): HA 4.621 4.621 5.115 -0.494 RESID 52 (E): CA 55.931 55.931 55.193 0.738 RESID 52 (E): CB 31.036 31.036 31.972 -0.936 RESID 52 (E): H 8.777 8.777 8.521 0.256 RESID 53 (N): N 121.687 121.687 121.029 0.658 RESID 53 (N): HA 5.240 5.240 5.199 0.041 RESID 53 (N): CA 49.409 49.409 49.958 -0.549 RESID 53 (N): CB 40.473 40.473 41.366 -0.893 RESID 53 (N): H 8.890 8.890 9.048 -0.158 RESID 54 (P): HA 4.587 4.587 4.473 0.114 RESID 54 (P): CA 62.650 62.650 64.286 -1.636 RESID 54 (P): CB 32.219 32.219 32.458 -0.239 RESID 55 (N): N 115.629 115.629 116.894 -1.265 RESID 55 (N): HA 4.695 4.695 4.519 0.176 RESID 55 (N): CA 53.685 53.685 54.801 -1.116 RESID 55 (N): CB 39.137 39.137 39.135 0.002 RESID 55 (N): H 8.422 8.422 8.999 -0.577 RESID 56 (L): N 121.277 121.277 118.576 2.701 RESID 56 (L): HA 4.686 4.686 4.612 0.074 RESID 56 (L): CA 52.145 52.145 52.526 -0.381 RESID 56 (L): CB 42.456 42.456 41.430 1.026 RESID 56 (L): H 7.278 7.278 7.379 -0.101 RESID 57 (P): HA 4.298 4.298 4.469 -0.171 RESID 57 (P): CA 61.332 61.332 62.010 -0.678 RESID 57 (P): CB 32.232 32.232 29.868 2.364 RESID 58 (A): N 123.896 123.896 119.977 3.919 RESID 58 (A): HA 3.892 3.892 4.014 -0.122 RESID 58 (A): CA 53.559 53.559 52.633 0.926 RESID 58 (A): CB 19.480 19.480 18.710 0.770 RESID 58 (A): H 8.263 8.263 7.460 0.803 RESID 59 (G): N 110.843 110.843 110.247 0.596 RESID 59 (G): CA 45.339 45.339 45.668 -0.329 RESID 59 (G): H 8.755 8.755 8.465 0.290 RESID 60 (Q): N 121.444 121.444 118.542 2.902 RESID 60 (Q): HA 4.251 4.251 4.506 -0.255 RESID 60 (Q): CA 56.080 56.080 54.980 1.100 RESID 60 (Q): CB 29.876 29.876 31.359 -1.483 RESID 60 (Q): H 7.877 7.877 8.162 -0.285 RESID 61 (E): N 123.364 123.364 123.149 0.215 RESID 61 (E): HA 5.241 5.241 4.835 0.406 RESID 61 (E): CA 55.012 55.012 55.355 -0.342 RESID 61 (E): CB 32.368 32.368 31.155 1.213 RESID 61 (E): H 8.419 8.419 8.588 -0.169 RESID 62 (N): N 121.499 121.499 124.279 -2.780 RESID 62 (N): HA 5.078 5.078 4.975 0.103 RESID 62 (N): CA 51.617 51.617 52.408 -0.791 RESID 62 (N): CB 40.999 40.999 40.855 0.144 RESID 62 (N): H 9.164 9.164 8.238 0.926 RESID 63 (I): N 125.976 125.976 126.004 -0.028 RESID 63 (I): HA 3.979 3.979 4.409 -0.430 RESID 63 (I): CA 61.650 61.650 59.590 2.060 RESID 63 (I): CB 37.404 37.404 36.444 0.959 RESID 63 (I): H 9.032 9.032 8.696 0.336 RESID 64 (I): N 130.073 130.073 128.237 1.836 RESID 64 (I): HA 4.139 4.139 3.898 0.241 RESID 64 (I): CA 60.699 60.699 63.390 -2.691 RESID 64 (I): CB 38.029 38.029 38.487 -0.458 RESID 64 (I): H 8.876 8.876 8.932 -0.056 RESID 65 (T): N 116.771 116.771 112.750 4.021 RESID 65 (T): HA 4.349 4.349 4.403 -0.054 RESID 65 (T): CA 60.066 60.066 62.056 -1.990 RESID 65 (T): CB 71.059 71.059 70.420 0.639 RESID 65 (T): H 7.699 7.699 7.360 0.339 RESID 66 (A): N 130.117 130.117 130.606 -0.489 RESID 66 (A): HA 3.928 3.928 4.314 -0.386 RESID 66 (A): CA 51.617 51.617 51.850 -0.233 RESID 66 (A): CB 19.653 19.653 19.006 0.646 RESID 66 (A): H 8.579 8.579 8.398 0.181 RESID 67 (G): N 107.619 107.619 111.356 -3.737 RESID 67 (G): CA 43.606 43.606 44.239 -0.633 RESID 67 (G): H 8.387 8.387 7.810 0.577 RESID 68 (V): N 123.776 123.776 123.487 0.289 RESID 68 (V): HA 4.124 4.124 4.306 -0.182 RESID 68 (V): CA 60.443 60.443 60.141 0.302 RESID 68 (V): CB 34.972 34.972 35.299 -0.327 RESID 68 (V): H 8.966 8.966 8.153 0.813 RESID 69 (K): N 125.803 125.803 127.646 -1.843 RESID 69 (K): HA 4.448 4.448 4.301 0.147 RESID 69 (K): CA 57.012 57.012 57.578 -0.566 RESID 69 (K): CB 33.410 33.410 31.624 1.786 RESID 69 (K): H 8.799 8.799 8.955 -0.156 RESID 70 (G): N 108.188 108.188 112.068 -3.880 RESID 70 (G): CA 43.549 43.549 44.312 -0.763 RESID 70 (G): H 8.858 8.858 8.124 0.734 RESID 71 (E): N 123.030 123.030 118.959 4.071 RESID 71 (E): HA 5.059 5.059 4.601 0.458 RESID 71 (E): CA 56.146 56.146 55.755 0.391 RESID 71 (E): CB 36.142 36.142 33.992 2.150 RESID 71 (E): H 9.538 9.538 8.511 1.027 RESID 72 (R): N 126.426 126.426 123.534 2.892 RESID 72 (R): HA 5.059 5.059 4.864 0.195 RESID 72 (R): CA 54.001 54.001 54.925 -0.924 RESID 72 (R): CB 33.500 33.500 33.576 -0.076 RESID 72 (R): H 9.191 9.191 8.416 0.775 RESID 73 (T): N 120.983 120.983 125.628 -4.645 RESID 73 (T): HA 4.522 4.522 4.482 0.040 RESID 73 (T): CA 60.953 60.953 64.105 -3.152 RESID 73 (T): CB 68.412 68.412 69.421 -1.009 RESID 73 (T): H 9.249 9.249 8.652 0.597 RESID 74 (H): N 125.685 125.685 126.773 -1.088 RESID 74 (H): HA 5.153 5.153 4.500 0.653 RESID 74 (H): CA 54.487 54.487 54.952 -0.465 RESID 74 (H): CB 32.997 32.997 30.970 2.027 RESID 74 (H): H 9.056 9.056 8.435 0.621 RESID 75 (Y): N 123.688 123.688 125.250 -1.562 RESID 75 (Y): HA 4.868 4.868 4.950 -0.082 RESID 75 (Y): CA 56.499 56.499 54.855 1.645 RESID 75 (Y): CB 38.425 38.425 36.891 1.534 RESID 75 (Y): H 8.945 8.945 7.537 1.408 RESID 76 (I): N 125.717 125.717 124.055 1.662 RESID 76 (I): HA 4.800 4.800 4.337 0.463 RESID 76 (I): CA 58.787 58.787 59.689 -0.902 RESID 76 (I): CB 42.034 42.034 40.549 1.485 RESID 76 (I): H 9.079 9.079 8.331 0.748 RESID 77 (S): N 120.473 120.473 117.404 3.069 RESID 77 (S): HA 5.183 5.183 4.927 0.256 RESID 77 (S): CA 55.930 55.930 57.082 -1.152 RESID 77 (S): CB 63.118 63.118 64.454 -1.336 RESID 77 (S): H 9.047 9.047 8.528 0.519 RESID 78 (V): N 128.488 128.488 126.988 1.500 RESID 78 (V): HA 4.729 4.729 4.098 0.631 RESID 78 (V): CA 60.517 60.517 61.815 -1.298 RESID 78 (V): CB 33.685 33.685 32.228 1.457 RESID 78 (V): H 9.301 9.301 7.997 1.304 RESID 79 (L): N 129.698 129.698 131.103 -1.405 RESID 79 (L): HA 4.783 4.783 4.736 0.047 RESID 79 (L): CA 53.873 53.873 53.665 0.208 RESID 79 (L): CB 45.605 45.605 42.788 2.817 RESID 79 (L): H 8.553 8.553 8.238 0.315 RESID 80 (T): N 123.276 123.276 122.750 0.526 RESID 80 (T): HA 5.096 5.096 4.522 0.574 RESID 80 (T): CA 60.231 60.231 63.049 -2.818 RESID 80 (T): CB 68.171 68.171 69.090 -0.919 RESID 80 (T): H 8.754 8.754 8.426 0.328 RESID 81 (E): N 125.405 125.405 128.160 -2.755 RESID 81 (E): HA 4.530 4.530 4.444 0.086 RESID 81 (E): CA 55.372 55.372 55.825 -0.453 RESID 81 (E): CB 32.374 32.374 30.891 1.483 RESID 81 (E): H 8.615 8.615 8.230 0.385 RESID 82 (N): N 124.375 124.375 123.252 1.123 RESID 82 (N): HA 4.360 4.360 4.487 -0.127 RESID 82 (N): CA 54.328 54.328 53.634 0.694 RESID 82 (N): CB 37.432 37.432 37.879 -0.447 RESID 82 (N): H 9.559 9.559 8.983 0.576 RESID 83 (G): N 103.733 103.733 104.042 -0.309 RESID 83 (G): CA 45.359 45.359 44.809 0.550 RESID 83 (G): H 8.626 8.626 8.081 0.545 RESID 84 (K): N 121.407 121.407 120.049 1.358 RESID 84 (K): HA 4.698 4.698 4.560 0.138 RESID 84 (K): CA 55.182 55.182 55.315 -0.133 RESID 84 (K): CB 34.807 34.807 34.647 0.160 RESID 84 (K): H 7.813 7.813 7.902 -0.089 RESID 85 (T): N 121.799 121.799 123.606 -1.807 RESID 85 (T): HA 5.194 5.194 4.433 0.761 RESID 85 (T): CA 60.472 60.472 62.730 -2.259 RESID 85 (T): CB 69.134 69.134 68.997 0.137 RESID 85 (T): H 8.796 8.796 8.414 0.382 RESID 86 (T): N 122.071 122.071 122.218 -0.147 RESID 86 (T): HA 4.535 4.535 4.494 0.041 RESID 86 (T): CA 59.990 59.990 61.409 -1.419 RESID 86 (T): CB 69.856 69.856 69.974 -0.118 RESID 86 (T): H 9.134 9.134 8.012 1.122 RESID 87 (E): N 126.429 126.429 124.794 1.635 RESID 87 (E): HA 5.030 5.030 4.674 0.356 RESID 87 (E): CA 55.029 55.029 54.852 0.177 RESID 87 (E): CB 31.746 31.746 29.578 2.168 RESID 87 (E): H 8.905 8.905 8.632 0.273 RESID 88 (T): N 120.353 120.353 119.720 0.633 RESID 88 (T): HA 4.450 4.450 4.574 -0.124 RESID 88 (T): CA 60.472 60.472 61.415 -0.943 RESID 88 (T): CB 70.646 70.646 70.838 -0.192 RESID 88 (T): H 9.016 9.016 8.260 0.756 RESID 89 (V): N 128.484 128.484 123.834 4.650 RESID 89 (V): HA 3.978 3.978 3.847 0.131 RESID 89 (V): CA 62.471 62.471 63.671 -1.200 RESID 89 (V): CB 31.216 31.216 32.074 -0.858 RESID 89 (V): H 9.054 9.054 8.696 0.358 RESID 90 (L): N 130.587 130.587 124.917 5.670 RESID 90 (L): HA 4.325 4.325 4.658 -0.333 RESID 90 (L): CA 56.129 56.129 55.139 0.990 RESID 90 (L): CB 42.958 42.958 43.686 -0.728 RESID 90 (L): H 9.426 9.426 8.363 1.063 RESID 91 (D): N 114.928 114.928 117.127 -2.199 RESID 91 (D): HA 4.846 4.846 4.682 0.164 RESID 91 (D): CA 53.688 53.688 54.635 -0.947 RESID 91 (D): CB 43.521 43.521 43.742 -0.221 RESID 91 (D): H 7.924 7.924 7.808 0.116 RESID 92 (S): N 117.203 117.203 117.189 0.014 RESID 92 (S): HA 5.519 5.519 2.792 2.727 RESID 92 (S): CA 56.622 56.622 56.397 0.225 RESID 92 (S): CB 63.359 63.359 65.326 -1.968 RESID 92 (S): H 8.376 8.376 8.009 0.367 RESID 93 (Q): N 122.058 122.058 120.698 1.360 RESID 93 (Q): HA 4.731 4.731 4.457 0.274 RESID 93 (Q): CA 54.781 54.781 54.538 0.243 RESID 93 (Q): CB 33.312 33.312 31.007 2.305 RESID 93 (Q): H 9.005 9.005 7.739 1.266 RESID 94 (V): N 125.231 125.231 120.277 4.954 RESID 94 (V): HA 4.233 4.233 4.104 0.129 RESID 94 (V): CA 63.282 63.282 62.555 0.727 RESID 94 (V): CB 30.906 30.906 32.086 -1.180 RESID 94 (V): H 9.085 9.085 8.559 0.526 RESID 95 (T): N 121.170 121.170 121.849 -0.679 RESID 95 (T): HA 4.384 4.384 4.466 -0.082 RESID 95 (T): CA 60.953 60.953 61.011 -0.058 RESID 95 (T): CB 68.653 68.653 68.409 0.244 RESID 95 (T): H 8.521 8.521 8.345 0.176 RESID 96 (K): N 123.236 123.236 122.914 0.322 RESID 96 (K): HA 4.418 4.418 4.055 0.363 RESID 96 (K): CA 56.418 56.418 56.834 -0.416 RESID 96 (K): CB 35.690 35.690 31.970 3.720 RESID 96 (K): H 7.912 7.912 8.454 -0.542 RESID 97 (E): N 125.835 125.835 119.628 6.207 RESID 97 (E): HA 4.151 4.151 4.055 0.096 RESID 97 (E): CA 56.412 56.412 57.175 -0.763 RESID 97 (E): CB 29.948 29.948 30.220 -0.272 RESID 97 (E): H 8.665 8.665 8.281 0.384 RESID 98 (V): N 122.204 122.204 125.024 -2.820 RESID 98 (V): HA 3.915 3.915 4.241 -0.326 RESID 98 (V): CA 60.208 60.208 63.073 -2.865 RESID 98 (V): CB 33.692 33.692 32.715 0.977 RESID 98 (V): H 8.339 8.339 8.170 0.169 RESID 99 (I): N 127.874 127.874 130.628 -2.754 RESID 99 (I): HA 4.197 4.197 3.978 0.219 RESID 99 (I): CA 60.606 60.606 60.978 -0.372 RESID 99 (I): CB 39.186 39.186 37.596 1.590 RESID 99 (I): H 8.608 8.608 8.317 0.291 RESID 100 (N): N 123.343 123.343 127.017 -3.674 RESID 100 (N): HA 4.914 4.914 4.642 0.272 RESID 100 (N): CA 53.704 53.704 53.788 -0.084 RESID 100 (N): CB 37.731 37.731 39.250 -1.519 RESID 100 (N): H 8.446 8.446 8.330 0.116 RESID 101 (Q): N 120.980 120.980 121.114 -0.134 RESID 101 (Q): HA 4.325 4.325 4.390 -0.065 RESID 101 (Q): CA 54.659 54.659 56.468 -1.809 RESID 101 (Q): CB 31.616 31.616 29.749 1.867 RESID 101 (Q): H 8.254 8.254 8.371 -0.117 RESID 102 (V): N 127.057 127.057 125.408 1.649 RESID 102 (V): HA 4.965 4.965 4.271 0.694 RESID 102 (V): CA 60.264 60.264 61.653 -1.389 RESID 102 (V): CB 33.626 33.626 33.067 0.559 RESID 102 (V): H 8.742 8.742 8.765 -0.023 RESID 103 (V): N 127.794 127.794 126.950 0.844 RESID 103 (V): HA 4.812 4.812 5.024 -0.212 RESID 103 (V): CA 58.547 58.547 60.370 -1.823 RESID 103 (V): CB 35.718 35.718 34.473 1.245 RESID 103 (V): H 9.160 9.160 8.079 1.081 RESID 104 (E): N 125.160 125.160 126.145 -0.985 RESID 104 (E): HA 5.513 5.513 5.019 0.494 RESID 104 (E): CA 53.721 53.721 54.320 -0.599 RESID 104 (E): CB 32.383 32.383 33.054 -0.671 RESID 104 (E): H 9.085 9.085 8.395 0.690 RESID 105 (V): N 117.602 117.602 119.796 -2.194 RESID 105 (V): HA 5.241 5.241 4.933 0.308 RESID 105 (V): CA 57.055 57.055 59.126 -2.071 RESID 105 (V): CB 35.204 35.204 34.326 0.878 RESID 105 (V): H 8.536 8.536 8.853 -0.317 RESID 106 (G): N 111.023 111.023 112.985 -1.962 RESID 106 (G): CA 46.117 46.117 45.750 0.367 RESID 106 (G): H 8.635 8.635 8.255 0.380 RESID 107 (A): N 127.369 127.369 127.295 0.074 RESID 107 (A): HA 4.515 4.515 4.071 0.444 RESID 107 (A): CA 50.477 50.477 51.895 -1.418 RESID 107 (A): CB 19.924 19.924 17.518 2.406 RESID 107 (A): H 7.929 7.929 7.978 -0.049 RESID 108 (P): HA 4.494 4.494 4.510 -0.016 RESID 108 (P): CA 61.698 61.698 62.787 -1.089 RESID 108 (P): CB 31.900 31.900 32.177 -0.277 RESID 109 (V): N 119.821 119.821 111.850 7.971 RESID 109 (V): HA 4.092 4.092 4.588 -0.496 RESID 109 (V): CA 60.949 60.949 62.888 -1.939 RESID 109 (V): CB 32.389 32.389 31.318 1.071 RESID 109 (V): H 8.303 8.303 8.082 0.221 RESID 110 (T): N 118.171 118.171 111.231 6.940 RESID 110 (T): HA 4.338 4.338 4.433 -0.095 RESID 110 (T): CA 59.028 59.028 62.631 -3.603 RESID 110 (T): CB 67.676 67.676 68.946 -1.270 RESID 110 (T): H 8.209 8.209 8.095 0.114 N HA C CA CB H RESID 10 (S): ----- 0.170 ----- ----- ----- ----- RESID 11 (S): ----- ----- ----- -1.152 -0.386 ----- RESID 12 (G): 4.433 ----- ----- 0.429 ----- 0.263 RESID 13 (L): -2.218 -0.493 ----- 0.991 0.269 0.183 RESID 14 (V): 5.005 ----- ----- ----- ----- 0.189 RESID 16 (R): -0.567 0.011 ----- 0.112 0.085 0.121 RESID 20 (M): ----- 0.199 ----- -0.751 -0.451 ----- RESID 21 (S): -6.029 -0.273 ----- -1.225 -0.238 0.000 RESID 22 (L): 3.218 -0.593 ----- 1.246 -1.928 0.726 RESID 23 (D): 0.919 0.084 ----- -1.062 0.256 -0.490 RESID 24 (E): 2.362 0.271 ----- 0.488 -0.490 0.223 RESID 25 (N): -2.385 -0.127 ----- 0.821 -0.661 -0.179 RESID 26 (E): -3.192 0.096 ----- -2.413 0.642 -0.666 RESID 27 (V): 4.910 -0.108 ----- 0.238 0.285 -0.022 RESID 28 (A): 4.685 0.202 ----- -0.165 2.407 0.383 RESID 29 (A): -2.131 -0.086 ----- 1.069 0.293 0.326 RESID 30 (N): -3.607 -0.060 ----- 0.098 -1.053 -0.049 RESID 31 (V): -1.822 0.185 ----- -1.606 0.999 -0.074 RESID 32 (E): -0.807 -0.080 ----- 0.682 1.790 -0.131 RESID 33 (T): 1.054 -0.287 ----- -0.104 -1.735 0.459 RESID 34 (R): 2.853 -0.038 ----- -0.374 -0.275 -0.099 RESID 35 (P): ----- 0.208 ----- -0.628 -0.105 ----- RESID 36 (E): 2.621 -0.052 ----- -0.327 0.611 0.140 RESID 37 (L): 0.958 0.500 ----- -0.769 0.229 -0.157 RESID 38 (I): -0.602 -0.108 ----- -1.695 1.249 0.286 RESID 39 (T): 0.317 0.286 ----- -2.883 -0.943 -0.182 RESID 40 (R): 0.501 0.154 ----- 0.393 1.873 -0.435 RESID 41 (T): -4.741 0.431 ----- -2.382 0.527 -0.027 RESID 42 (E): -5.561 0.185 ----- -0.217 3.119 0.883 RESID 43 (E): -0.613 0.492 ----- -0.451 2.290 0.075 RESID 44 (I): -4.259 0.250 ----- -3.302 2.938 -0.126 RESID 45 (P): ----- -0.363 ----- 0.054 -0.381 ----- RESID 46 (F): -3.771 0.296 ----- -1.950 1.960 -0.851 RESID 47 (E): -0.425 0.040 ----- -1.203 0.434 -0.417 RESID 48 (V): -3.868 0.521 ----- -0.885 0.303 0.152 RESID 49 (I): 4.675 -0.204 ----- -0.924 -1.429 1.469 RESID 50 (K): 3.083 0.737 ----- -0.582 1.716 0.110 RESID 51 (K): -0.431 0.088 ----- -1.106 -0.686 0.876 RESID 52 (E): 2.192 -0.494 ----- 0.738 -0.936 0.256 RESID 53 (N): 0.658 0.041 ----- -0.549 -0.893 -0.158 RESID 54 (P): ----- 0.114 ----- -1.636 -0.239 ----- RESID 55 (N): -1.265 0.176 ----- -1.116 0.002 -0.577 RESID 56 (L): 2.701 0.074 ----- -0.381 1.026 -0.101 RESID 57 (P): ----- -0.171 ----- -0.678 2.364 ----- RESID 58 (A): 3.919 -0.122 ----- 0.926 0.770 0.803 RESID 59 (G): 0.596 ----- ----- -0.329 ----- 0.290 RESID 60 (Q): 2.902 -0.255 ----- 1.100 -1.483 -0.285 RESID 61 (E): 0.215 0.406 ----- -0.342 1.213 -0.169 RESID 62 (N): -2.780 0.103 ----- -0.791 0.144 0.926 RESID 63 (I): -0.028 -0.430 ----- 2.060 0.959 0.336 RESID 64 (I): 1.836 0.241 ----- -2.691 -0.458 -0.056 RESID 65 (T): 4.021 -0.054 ----- -1.990 0.639 0.339 RESID 66 (A): -0.489 -0.386 ----- -0.233 0.646 0.181 RESID 67 (G): -3.737 ----- ----- -0.633 ----- 0.577 RESID 68 (V): 0.289 -0.182 ----- 0.302 -0.327 0.813 RESID 69 (K): -1.843 0.147 ----- -0.566 1.786 -0.156 RESID 70 (G): -3.880 ----- ----- -0.763 ----- 0.734 RESID 71 (E): 4.071 0.458 ----- 0.391 2.150 1.027 RESID 72 (R): 2.892 0.195 ----- -0.924 -0.076 0.775 RESID 73 (T): -4.645 0.040 ----- -3.152 -1.009 0.597 RESID 74 (H): -1.088 0.653 ----- -0.465 2.027 0.621 RESID 75 (Y): -1.562 -0.082 ----- 1.645 1.534 1.408 RESID 76 (I): 1.662 0.463 ----- -0.902 1.485 0.748 RESID 77 (S): 3.069 0.256 ----- -1.152 -1.336 0.519 RESID 78 (V): 1.500 0.631 ----- -1.298 1.457 1.304 RESID 79 (L): -1.405 0.047 ----- 0.208 2.817 0.315 RESID 80 (T): 0.526 0.574 ----- -2.818 -0.919 0.328 RESID 81 (E): -2.755 0.086 ----- -0.453 1.483 0.385 RESID 82 (N): 1.123 -0.127 ----- 0.694 -0.447 0.576 RESID 83 (G): -0.309 ----- ----- 0.550 ----- 0.545 RESID 84 (K): 1.358 0.138 ----- -0.133 0.160 -0.089 RESID 85 (T): -1.807 0.761 ----- -2.259 0.137 0.382 RESID 86 (T): -0.147 0.041 ----- -1.419 -0.118 1.122 RESID 87 (E): 1.635 0.356 ----- 0.177 2.168 0.273 RESID 88 (T): 0.633 -0.124 ----- -0.943 -0.192 0.756 RESID 89 (V): 4.650 0.131 ----- -1.200 -0.858 0.358 RESID 90 (L): 5.670 -0.333 ----- 0.990 -0.728 1.063 RESID 91 (D): -2.199 0.164 ----- -0.947 -0.221 0.116 RESID 92 (S): 0.014 2.727 ----- 0.225 -1.968 0.367 RESID 93 (Q): 1.360 0.274 ----- 0.243 2.305 1.266 RESID 94 (V): 4.954 0.129 ----- 0.727 -1.180 0.526 RESID 95 (T): -0.679 -0.082 ----- -0.058 0.244 0.176 RESID 96 (K): 0.322 0.363 ----- -0.416 3.720 -0.542 RESID 97 (E): 6.207 0.096 ----- -0.763 -0.272 0.384 RESID 98 (V): -2.820 -0.326 ----- -2.865 0.977 0.169 RESID 99 (I): -2.754 0.219 ----- -0.372 1.590 0.291 RESID 100 (N): -3.674 0.272 ----- -0.084 -1.519 0.116 RESID 101 (Q): -0.134 -0.065 ----- -1.809 1.867 -0.117 RESID 102 (V): 1.649 0.694 ----- -1.389 0.559 -0.023 RESID 103 (V): 0.844 -0.212 ----- -1.823 1.245 1.081 RESID 104 (E): -0.985 0.494 ----- -0.599 -0.671 0.690 RESID 105 (V): -2.194 0.308 ----- -2.071 0.878 -0.317 RESID 106 (G): -1.962 ----- ----- 0.367 ----- 0.380 RESID 107 (A): 0.074 0.444 ----- -1.418 2.406 -0.049 RESID 108 (P): ----- -0.016 ----- -1.089 -0.277 ----- RESID 109 (V): 7.971 -0.496 ----- -1.939 1.071 0.221 RESID 110 (T): 6.940 -0.095 ----- -3.603 -1.270 0.114 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 90 Average Difference: -0.307 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 101 Average Difference: -0.100 +/- 0.420 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: 1.307 ppm Count: 95 Average Difference: 0.645 +/- 1.143 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 89 Average Difference: -0.426 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 90 Average Difference: -0.275 +/- 0.473 ppm