For BMRB entry 19178: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.270 0.060 RESID 17 (E): N 119.126 119.126 119.369 -0.243 RESID 17 (E): HA 4.329 4.329 4.217 0.112 RESID 17 (E): H 8.422 8.422 8.643 -0.221 RESID 18 (Q): N 120.450 120.450 117.190 3.260 RESID 18 (Q): HA 4.081 4.081 4.212 -0.131 RESID 18 (Q): H 8.729 8.729 8.622 0.107 RESID 19 (W): N 121.902 121.902 122.226 -0.324 RESID 19 (W): HA 4.125 4.125 4.300 -0.175 RESID 19 (W): C 179.400 179.400 178.210 1.190 RESID 19 (W): CA 62.361 62.361 60.771 1.590 RESID 19 (W): CB 29.938 29.938 29.209 0.729 RESID 19 (W): H 8.561 8.561 8.282 0.279 RESID 20 (A): N 122.759 122.759 123.357 -0.598 RESID 20 (A): HA 3.815 3.815 3.431 0.384 RESID 20 (A): C 180.433 180.433 178.797 1.636 RESID 20 (A): CA 55.619 55.619 54.961 0.658 RESID 20 (A): CB 18.474 18.474 17.893 0.581 RESID 20 (A): H 8.828 8.828 7.955 0.873 RESID 21 (M): N 117.474 117.474 116.292 1.182 RESID 21 (M): HA 4.479 4.479 3.875 0.604 RESID 21 (M): C 178.744 178.744 178.514 0.230 RESID 21 (M): CA 56.778 56.778 58.669 -1.891 RESID 21 (M): CB 29.956 29.956 31.999 -2.043 RESID 21 (M): H 8.702 8.702 7.619 1.083 RESID 22 (Q): N 119.738 119.738 119.288 0.450 RESID 22 (Q): HA 4.025 4.025 3.764 0.261 RESID 22 (Q): C 180.104 180.104 177.764 2.340 RESID 22 (Q): CA 58.872 58.872 59.273 -0.401 RESID 22 (Q): CB 27.880 27.880 28.149 -0.270 RESID 22 (Q): H 8.531 8.531 7.808 0.723 RESID 23 (T): N 117.049 117.049 115.286 1.763 RESID 23 (T): HA 3.715 3.715 3.921 -0.206 RESID 23 (T): C 177.477 177.477 176.647 0.830 RESID 23 (T): CA 66.380 66.380 65.821 0.559 RESID 23 (T): CB 67.579 67.579 68.519 -0.939 RESID 23 (T): H 7.752 7.752 7.377 0.375 RESID 24 (L): N 125.735 125.735 122.117 3.618 RESID 24 (L): HA 3.731 3.731 3.810 -0.079 RESID 24 (L): C 178.544 178.544 179.587 -1.043 RESID 24 (L): CA 58.882 58.882 58.279 0.603 RESID 24 (L): CB 41.550 41.550 41.830 -0.280 RESID 24 (L): H 7.886 7.886 7.779 0.107 RESID 25 (M): N 118.622 118.622 116.945 1.677 RESID 25 (M): HA 4.717 4.717 4.449 0.268 RESID 25 (M): C 181.465 181.465 178.110 3.355 RESID 25 (M): CA 55.604 55.604 58.240 -2.636 RESID 25 (M): CB 32.071 32.071 32.685 -0.614 RESID 25 (M): H 8.619 8.619 8.342 0.277 RESID 26 (G): N 110.755 110.755 107.618 3.137 RESID 26 (G): C 174.662 174.662 175.756 -1.094 RESID 26 (G): CA 46.788 46.788 46.221 0.567 RESID 26 (G): H 8.953 8.953 8.025 0.928 RESID 27 (S): N 109.977 109.977 116.424 -6.447 RESID 27 (S): HA 4.422 4.422 4.256 0.166 RESID 27 (S): C 175.612 175.612 175.855 -0.243 RESID 27 (S): CA 58.309 58.309 59.224 -0.915 RESID 27 (S): CB 64.423 64.423 63.251 1.172 RESID 27 (S): H 7.335 7.335 7.643 -0.308 RESID 28 (G): N 110.105 110.105 109.655 0.450 RESID 28 (G): C 174.029 174.029 175.115 -1.086 RESID 28 (G): CA 45.371 45.371 45.681 -0.310 RESID 28 (G): H 7.536 7.536 7.911 -0.375 RESID 29 (V): N 121.444 121.444 119.888 1.556 RESID 29 (V): HA 4.720 4.720 3.883 0.837 RESID 29 (V): C 177.149 177.149 175.948 1.201 RESID 29 (V): CA 66.474 66.474 64.087 2.387 RESID 29 (V): CB 32.694 32.694 32.275 0.419 RESID 29 (V): H 7.738 7.738 7.600 0.138 RESID 30 (L): N 115.594 115.594 116.388 -0.794 RESID 30 (L): HA 5.349 5.349 4.261 1.088 RESID 30 (L): C 174.427 174.427 174.611 -0.184 RESID 30 (L): CA 52.231 52.231 53.343 -1.113 RESID 30 (L): CB 43.525 43.525 44.192 -0.667 RESID 30 (L): H 7.090 7.090 7.132 -0.042 RESID 31 (A): N 122.020 122.020 121.046 0.974 RESID 31 (A): HA 4.539 4.539 4.700 -0.161 RESID 31 (A): C 175.130 175.130 175.377 -0.247 RESID 31 (A): CA 50.963 50.963 50.985 -0.022 RESID 31 (A): CB 22.314 22.314 21.130 1.184 RESID 31 (A): H 8.981 8.981 8.473 0.508 RESID 32 (R): N 118.606 118.606 120.418 -1.812 RESID 32 (R): HA 5.342 5.342 4.586 0.756 RESID 32 (R): C 178.051 178.051 174.797 3.254 RESID 32 (R): CA 54.543 54.543 54.111 0.432 RESID 32 (R): CB 31.485 31.485 32.519 -1.034 RESID 32 (R): H 8.223 8.223 8.131 0.092 RESID 33 (C): N 125.750 125.750 121.119 4.631 RESID 33 (C): HA 4.117 4.117 4.538 -0.421 RESID 33 (C): C 175.978 175.978 176.387 -0.409 RESID 33 (C): CA 60.620 60.620 58.353 2.267 RESID 33 (C): CB 27.213 27.213 29.016 -1.803 RESID 33 (C): H 8.314 8.314 8.436 -0.122 RESID 34 (R): N 128.053 128.053 127.493 0.560 RESID 34 (R): HA 3.926 3.926 4.128 -0.202 RESID 34 (R): C 176.565 176.565 176.386 0.179 RESID 34 (R): CA 58.719 58.719 58.498 0.221 RESID 34 (R): CB 30.159 30.159 30.166 -0.007 RESID 34 (R): H 8.578 8.578 8.736 -0.158 RESID 35 (I): N 122.502 122.502 115.596 6.906 RESID 35 (I): HA 3.843 3.843 3.984 -0.141 RESID 35 (I): C 176.028 176.028 175.492 0.536 RESID 35 (I): CA 62.035 62.035 61.051 0.984 RESID 35 (I): CB 39.125 39.125 38.566 0.560 RESID 35 (I): H 8.932 8.932 7.005 1.927 RESID 36 (H): N 121.974 121.974 119.195 2.779 RESID 36 (H): HA 4.569 4.569 4.820 -0.251 RESID 36 (H): CB 31.187 31.187 29.578 1.609 RESID 36 (H): H 8.078 8.078 7.454 0.624 RESID 37 (N): N 119.433 119.433 120.052 -0.619 RESID 37 (N): HA 4.399 4.399 4.707 -0.308 RESID 37 (N): C 173.906 173.906 174.881 -0.975 RESID 37 (N): CA 56.407 56.407 54.032 2.375 RESID 37 (N): CB 39.331 39.331 39.493 -0.162 RESID 37 (N): H 8.386 8.386 8.615 -0.229 RESID 38 (D): N 112.673 112.673 117.933 -5.260 RESID 38 (D): HA 4.385 4.385 4.751 -0.366 RESID 38 (D): C 175.841 175.841 174.761 1.080 RESID 38 (D): CA 53.983 53.983 53.223 0.760 RESID 38 (D): CB 40.263 40.263 40.886 -0.623 RESID 38 (D): H 8.880 8.880 8.393 0.487 RESID 39 (V): N 124.385 124.385 118.462 5.923 RESID 39 (V): HA 3.944 3.944 4.195 -0.251 RESID 39 (V): C 173.731 173.731 174.298 -0.567 RESID 39 (V): CA 63.514 63.514 60.526 2.988 RESID 39 (V): CB 32.408 32.408 34.993 -2.585 RESID 39 (V): H 8.253 8.253 7.158 1.095 RESID 40 (I): N 128.130 128.130 125.082 3.048 RESID 40 (I): HA 4.222 4.222 4.101 0.121 RESID 40 (I): C 174.090 174.090 173.815 0.275 RESID 40 (I): CA 60.635 60.635 59.498 1.137 RESID 40 (I): CB 38.281 38.281 39.316 -1.035 RESID 40 (I): H 7.836 7.836 7.415 0.421 RESID 41 (L): N 124.924 124.924 128.535 -3.611 RESID 41 (L): HA 4.884 4.884 4.674 0.210 RESID 41 (L): C 175.989 175.989 175.694 0.295 RESID 41 (L): CA 52.654 52.654 53.074 -0.420 RESID 41 (L): CB 45.122 45.122 44.423 0.699 RESID 41 (L): H 8.836 8.836 8.686 0.150 RESID 42 (D): N 119.247 119.247 122.768 -3.521 RESID 42 (D): HA 4.858 4.858 4.642 0.216 RESID 42 (D): C 176.128 176.128 175.782 0.346 RESID 42 (D): CA 53.328 53.328 55.161 -1.833 RESID 42 (D): CB 41.408 41.408 41.863 -0.455 RESID 42 (D): H 8.725 8.725 8.398 0.327 RESID 43 (S): N 123.344 123.344 120.098 3.246 RESID 43 (S): HA 4.178 4.178 4.565 -0.387 RESID 43 (S): C 176.291 176.291 175.250 1.041 RESID 43 (S): CA 60.431 60.431 59.058 1.373 RESID 43 (S): CB 64.943 64.943 63.956 0.987 RESID 43 (S): H 8.462 8.462 8.606 -0.144 RESID 44 (G): N 112.184 112.184 109.512 2.672 RESID 44 (G): C 174.525 174.525 174.097 0.428 RESID 44 (G): CA 45.368 45.368 45.023 0.345 RESID 44 (G): H 9.230 9.230 8.712 0.518 RESID 45 (N): N 119.774 119.774 118.032 1.742 RESID 45 (N): HA 4.681 4.681 4.813 -0.132 RESID 45 (N): C 174.866 174.866 174.483 0.383 RESID 45 (N): CA 52.807 52.807 52.328 0.479 RESID 45 (N): CB 39.241 39.241 40.478 -1.237 RESID 45 (N): H 8.486 8.486 8.026 0.460 RESID 46 (D): N 120.223 120.223 119.956 0.267 RESID 46 (D): HA 4.367 4.367 4.565 -0.198 RESID 46 (D): C 177.272 177.272 176.374 0.898 RESID 46 (D): CA 54.869 54.869 55.334 -0.465 RESID 46 (D): CB 42.461 42.461 40.554 1.907 RESID 46 (D): H 8.387 8.387 8.666 -0.279 RESID 47 (A): N 126.587 126.587 130.107 -3.520 RESID 47 (A): HA 3.741 3.741 4.166 -0.425 RESID 47 (A): C 177.980 177.980 178.888 -0.908 RESID 47 (A): CA 53.866 53.866 54.706 -0.840 RESID 47 (A): CB 16.554 16.554 18.907 -2.353 RESID 47 (A): H 8.747 8.747 8.532 0.215 RESID 48 (S): N 115.463 115.463 115.756 -0.293 RESID 48 (S): HA 4.203 4.203 4.418 -0.215 RESID 48 (S): CA 61.994 61.994 61.724 0.270 RESID 48 (S): H 8.973 8.973 8.781 0.192 RESID 49 (S): C 176.587 176.587 176.158 0.429 RESID 49 (S): CA 62.279 62.279 61.345 0.934 RESID 50 (A): N 125.775 125.775 125.575 0.200 RESID 50 (A): HA 4.076 4.076 4.002 0.074 RESID 50 (A): C 179.125 179.125 179.763 -0.638 RESID 50 (A): CA 54.822 54.822 54.714 0.108 RESID 50 (A): CB 18.834 18.834 18.245 0.589 RESID 50 (A): H 7.620 7.620 7.426 0.194 RESID 51 (Y): N 117.562 117.562 118.383 -0.821 RESID 51 (Y): HA 4.275 4.275 4.058 0.217 RESID 51 (Y): C 179.622 179.622 178.517 1.105 RESID 51 (Y): CA 60.966 60.966 62.264 -1.298 RESID 51 (Y): CB 36.803 36.803 37.734 -0.931 RESID 51 (Y): H 7.397 7.397 8.615 -1.218 RESID 52 (K): N 121.441 121.441 120.015 1.426 RESID 52 (K): HA 4.103 4.103 4.021 0.082 RESID 52 (K): C 179.041 179.041 179.148 -0.107 RESID 52 (K): CA 59.827 59.827 60.080 -0.253 RESID 52 (K): H 8.332 8.332 8.007 0.325 RESID 53 (L): N 122.286 122.286 119.390 2.896 RESID 53 (L): HA 4.376 4.376 4.084 0.292 RESID 53 (L): C 178.373 178.373 179.143 -0.770 RESID 53 (L): CA 57.863 57.863 58.066 -0.203 RESID 53 (L): CB 41.288 41.288 41.499 -0.211 RESID 53 (L): H 7.671 7.671 8.694 -1.023 RESID 54 (G): N 127.824 127.824 107.172 20.652 RESID 54 (G): C 174.865 174.865 175.976 -1.111 RESID 54 (G): CA 47.971 47.971 47.474 0.497 RESID 54 (G): H 9.020 9.020 8.677 0.343 RESID 55 (T): N 117.961 117.961 119.698 -1.737 RESID 55 (T): HA 4.445 4.445 4.399 0.046 RESID 55 (T): C 175.188 175.188 176.216 -1.028 RESID 55 (T): CA 67.593 67.593 67.724 -0.131 RESID 55 (T): H 8.123 8.123 8.296 -0.173 RESID 56 (Y): N 122.294 122.294 123.348 -1.054 RESID 56 (Y): HA 4.346 4.346 4.310 0.036 RESID 56 (Y): C 177.909 177.909 176.971 0.938 RESID 56 (Y): CA 61.147 61.147 59.916 1.231 RESID 56 (Y): CB 37.981 37.981 38.066 -0.085 RESID 56 (Y): H 7.697 7.697 8.364 -0.667 RESID 57 (L): N 118.703 118.703 118.699 0.004 RESID 57 (L): HA 3.914 3.914 3.687 0.227 RESID 57 (L): C 180.087 180.087 179.212 0.875 RESID 57 (L): CA 57.780 57.780 57.173 0.606 RESID 57 (L): CB 42.026 42.026 42.022 0.004 RESID 57 (L): H 8.909 8.909 7.829 1.080 RESID 58 (Y): N 120.667 120.667 117.654 3.013 RESID 58 (Y): HA 4.209 4.209 4.194 0.015 RESID 58 (Y): C 177.511 177.511 176.420 1.091 RESID 58 (Y): CA 61.641 61.641 60.883 0.758 RESID 58 (Y): H 8.971 8.971 8.005 0.966 RESID 59 (Q): N 119.344 119.344 113.847 5.497 RESID 59 (Q): HA 4.668 4.668 4.519 0.149 RESID 59 (Q): C 179.270 179.270 174.291 4.979 RESID 59 (Q): H 8.378 8.378 8.135 0.243 RESID 67 (F): HA 4.852 4.852 4.139 0.713 RESID 67 (F): C 175.889 175.889 175.923 -0.034 RESID 67 (F): CA 55.576 55.576 60.134 -4.558 RESID 67 (F): CB 42.444 42.444 38.997 3.447 RESID 68 (N): N 120.775 120.775 117.485 3.290 RESID 68 (N): C 175.338 175.338 174.302 1.036 RESID 68 (N): CA 55.092 55.092 53.393 1.699 RESID 68 (N): CB 40.006 40.006 39.657 0.349 RESID 68 (N): H 9.560 9.560 8.092 1.468 RESID 69 (T): N 127.914 127.914 119.059 8.855 RESID 69 (T): HA 4.732 4.732 4.655 0.077 RESID 69 (T): C 173.530 173.530 174.759 -1.229 RESID 69 (T): CA 58.877 58.877 61.022 -2.145 RESID 69 (T): CB 73.620 73.620 70.184 3.436 RESID 69 (T): H 7.237 7.237 8.576 -1.339 RESID 70 (L): N 122.013 122.013 128.475 -6.462 RESID 70 (L): HA 3.005 3.005 4.306 -1.301 RESID 70 (L): C 178.252 178.252 177.997 0.255 RESID 70 (L): CA 56.721 56.721 56.289 0.432 RESID 70 (L): CB 41.199 41.199 41.459 -0.260 RESID 70 (L): H 8.614 8.614 8.954 -0.340 RESID 71 (T): N 114.041 114.041 114.804 -0.763 RESID 71 (T): HA 3.620 3.620 3.926 -0.306 RESID 71 (T): C 175.400 175.400 176.733 -1.333 RESID 71 (T): CA 66.405 66.405 66.343 0.062 RESID 71 (T): CB 68.517 68.517 68.350 0.167 RESID 71 (T): H 7.694 7.694 8.204 -0.510 RESID 72 (E): N 120.141 120.141 121.545 -1.404 RESID 72 (E): HA 3.997 3.997 3.984 0.013 RESID 72 (E): C 178.982 178.982 178.119 0.863 RESID 72 (E): CA 59.250 59.250 59.608 -0.358 RESID 72 (E): CB 30.907 30.907 29.007 1.900 RESID 72 (E): H 7.514 7.514 7.722 -0.208 RESID 73 (A): N 123.400 123.400 122.158 1.242 RESID 73 (A): HA 2.167 2.167 3.852 -1.685 RESID 73 (A): C 178.959 178.959 179.402 -0.443 RESID 73 (A): CA 54.323 54.323 55.049 -0.726 RESID 73 (A): CB 17.561 17.561 18.145 -0.584 RESID 73 (A): H 6.788 6.788 7.480 -0.692 RESID 74 (R): N 116.272 116.272 118.297 -2.025 RESID 74 (R): HA 3.887 3.887 4.275 -0.388 RESID 74 (R): C 179.230 179.230 178.135 1.095 RESID 74 (R): CA 60.442 60.442 59.724 0.718 RESID 74 (R): CB 29.878 29.878 29.999 -0.121 RESID 74 (R): H 8.145 8.145 8.303 -0.158 RESID 75 (D): N 120.487 120.487 118.649 1.838 RESID 75 (D): HA 4.446 4.446 4.502 -0.056 RESID 75 (D): C 178.040 178.040 177.925 0.115 RESID 75 (D): CA 57.166 57.166 56.595 0.571 RESID 75 (D): CB 39.687 39.687 40.663 -0.975 RESID 75 (D): H 8.594 8.594 8.451 0.143 RESID 76 (A): N 122.773 122.773 122.989 -0.216 RESID 76 (A): HA 4.345 4.345 4.089 0.256 RESID 76 (A): C 181.221 181.221 179.556 1.665 RESID 76 (A): CA 55.245 55.245 55.427 -0.182 RESID 76 (A): CB 18.316 18.316 18.721 -0.405 RESID 76 (A): H 7.668 7.668 7.385 0.283 RESID 77 (I): N 120.254 120.254 115.016 5.238 RESID 77 (I): HA 3.632 3.632 3.837 -0.205 RESID 77 (I): C 176.567 176.567 177.242 -0.675 RESID 77 (I): CA 66.365 66.365 63.508 2.857 RESID 77 (I): CB 37.947 37.947 36.456 1.491 RESID 77 (I): H 7.724 7.724 8.272 -0.548 RESID 78 (K): N 122.773 122.773 121.322 1.451 RESID 78 (K): HA 4.265 4.265 3.994 0.271 RESID 78 (K): C 178.382 178.382 178.606 -0.224 RESID 78 (K): CA 60.442 60.442 59.224 1.218 RESID 78 (K): CB 33.021 33.021 31.942 1.079 RESID 78 (K): H 8.465 8.465 8.445 0.020 RESID 79 (D): N 118.165 118.165 119.945 -1.780 RESID 79 (D): HA 4.353 4.353 4.484 -0.131 RESID 79 (D): C 179.289 179.289 178.011 1.278 RESID 79 (D): CA 57.245 57.245 57.410 -0.165 RESID 79 (D): H 8.541 8.541 8.302 0.239 RESID 80 (A): N 122.362 122.362 123.020 -0.658 RESID 80 (A): HA 4.340 4.340 4.239 0.101 RESID 80 (A): C 179.265 179.265 180.151 -0.886 RESID 80 (A): CA 54.979 54.979 55.371 -0.392 RESID 80 (A): CB 18.254 18.254 18.419 -0.165 RESID 80 (A): H 7.727 7.727 8.131 -0.404 RESID 81 (Y): N 118.882 118.882 118.733 0.149 RESID 81 (Y): HA 4.115 4.115 4.290 -0.175 RESID 81 (Y): C 178.146 178.146 178.570 -0.424 RESID 81 (Y): CA 61.635 61.635 60.215 1.419 RESID 81 (Y): CB 38.115 38.115 38.047 0.068 RESID 81 (Y): H 9.037 9.037 9.200 -0.163 RESID 82 (E): N 116.630 116.630 118.247 -1.617 RESID 82 (E): HA 3.816 3.816 4.102 -0.286 RESID 82 (E): C 178.664 178.664 178.312 0.352 RESID 82 (E): CA 59.304 59.304 58.600 0.704 RESID 82 (E): CB 28.848 28.848 29.264 -0.416 RESID 82 (E): H 8.854 8.854 8.055 0.799 RESID 83 (S): N 114.004 114.004 115.399 -1.395 RESID 83 (S): HA 4.164 4.164 4.266 -0.102 RESID 83 (S): C 174.387 174.387 175.801 -1.414 RESID 83 (S): CA 61.038 61.038 60.788 0.250 RESID 83 (S): CB 63.152 63.152 63.699 -0.547 RESID 83 (S): H 7.573 7.573 8.228 -0.655 RESID 84 (Y): N 117.323 117.323 116.977 0.346 RESID 84 (Y): HA 4.595 4.595 4.573 0.022 RESID 84 (Y): C 174.434 174.434 175.192 -0.758 RESID 84 (Y): CA 58.871 58.871 58.470 0.401 RESID 84 (Y): CB 41.746 41.746 39.561 2.185 RESID 84 (Y): H 7.319 7.319 8.250 -0.931 RESID 85 (C): N 118.762 118.762 119.156 -0.394 RESID 85 (C): HA 3.940 3.940 4.386 -0.446 RESID 85 (C): C 176.178 176.178 176.354 -0.176 RESID 85 (C): CA 58.817 58.817 61.949 -3.132 RESID 85 (C): CB 26.042 26.042 28.532 -2.490 RESID 85 (C): H 7.670 7.670 8.163 -0.493 RESID 86 (G): N 113.730 113.730 115.548 -1.818 RESID 86 (G): C 174.587 174.587 173.233 1.354 RESID 86 (G): CA 45.214 45.214 44.995 0.219 RESID 86 (G): H 10.799 10.799 8.769 2.030 RESID 87 (I): N 122.743 122.743 118.501 4.242 RESID 87 (I): HA 4.291 4.291 4.654 -0.363 RESID 87 (I): C 174.340 174.340 173.686 0.654 RESID 87 (I): CA 60.968 60.968 59.517 1.451 RESID 87 (I): CB 35.512 35.512 39.801 -4.289 RESID 87 (I): H 8.023 8.023 7.407 0.616 RESID 88 (D): N 125.059 125.059 125.184 -0.125 RESID 88 (D): HA 4.750 4.750 5.026 -0.276 RESID 88 (D): C 175.895 175.895 175.453 0.442 RESID 88 (D): CA 54.319 54.319 53.565 0.754 RESID 88 (D): CB 41.692 41.692 41.930 -0.238 RESID 88 (D): H 8.127 8.127 8.908 -0.781 RESID 89 (D): N 117.971 117.971 118.874 -0.903 RESID 89 (D): HA 4.822 4.822 4.733 0.089 RESID 89 (D): C 174.069 174.069 175.088 -1.019 RESID 89 (D): CA 52.369 52.369 53.448 -1.079 RESID 89 (D): CB 43.625 43.625 43.974 -0.349 RESID 89 (D): H 7.617 7.617 7.868 -0.251 RESID 90 (C): N 126.238 126.238 120.177 6.061 RESID 90 (C): C 175.636 175.636 175.390 0.246 RESID 90 (C): CA 56.215 56.215 56.660 -0.445 RESID 90 (C): H 8.936 8.936 8.447 0.489 RESID 91 (P): HA 4.460 4.460 4.244 0.216 RESID 91 (P): C 178.629 178.629 178.335 0.294 RESID 91 (P): CA 64.614 64.614 64.632 -0.018 RESID 91 (P): CB 32.208 32.208 32.208 -0.000 RESID 92 (Q): N 119.363 119.363 118.270 1.093 RESID 92 (Q): HA 4.060 4.060 4.082 -0.022 RESID 92 (Q): C 178.181 178.181 178.184 -0.003 RESID 92 (Q): CA 57.837 57.837 59.129 -1.292 RESID 92 (Q): CB 28.252 28.252 27.472 0.780 RESID 92 (Q): H 8.253 8.253 8.666 -0.413 RESID 93 (C): N 124.725 124.725 115.367 9.358 RESID 93 (C): HA 4.269 4.269 4.402 -0.133 RESID 93 (C): C 177.180 177.180 176.469 0.711 RESID 93 (C): CA 64.366 64.366 62.185 2.181 RESID 93 (C): CB 30.379 30.379 26.320 4.059 RESID 93 (C): H 8.581 8.581 8.604 -0.023 RESID 94 (S): N 113.467 113.467 111.828 1.639 RESID 94 (S): HA 4.277 4.277 4.365 -0.088 RESID 94 (S): C 174.481 174.481 175.733 -1.252 RESID 94 (S): CA 59.432 59.432 60.557 -1.125 RESID 94 (S): CB 63.217 63.217 63.210 0.007 RESID 94 (S): H 7.753 7.753 7.718 0.035 RESID 95 (K): N 121.369 121.369 119.157 2.212 RESID 95 (K): HA 4.211 4.211 4.420 -0.209 RESID 95 (K): C 176.237 176.237 175.435 0.802 RESID 95 (K): CA 56.622 56.622 56.359 0.263 RESID 95 (K): CB 32.756 32.756 33.923 -1.167 RESID 95 (K): H 7.520 7.520 7.629 -0.109 RESID 96 (Y): N 121.000 121.000 118.185 2.815 RESID 96 (Y): HA 4.559 4.559 4.757 -0.198 RESID 96 (Y): C 175.577 175.577 174.338 1.239 RESID 96 (Y): CA 58.039 58.039 56.711 1.328 RESID 96 (Y): CB 38.694 38.694 41.969 -3.275 RESID 96 (Y): H 8.005 8.005 7.776 0.229 RESID 97 (I): N 123.003 123.003 120.801 2.202 RESID 97 (I): HA 4.120 4.120 4.139 -0.019 RESID 97 (I): C 175.194 175.194 174.958 0.236 RESID 97 (I): CA 60.929 60.929 60.203 0.726 RESID 97 (I): CB 39.044 39.044 38.810 0.234 RESID 97 (I): H 7.832 7.832 7.169 0.663 RESID 98 (D): N 125.070 125.070 127.257 -2.187 RESID 98 (D): HA 4.627 4.627 4.698 -0.071 RESID 98 (D): C 174.976 174.976 175.480 -0.504 RESID 98 (D): CA 54.184 54.184 53.202 0.982 RESID 98 (D): CB 41.502 41.502 41.085 0.417 RESID 98 (D): H 8.245 8.245 8.414 -0.169 N HA C CA CB H RESID 17 (E): -0.243 0.112 ----- ----- ----- -0.221 RESID 18 (Q): 3.260 -0.131 ----- ----- ----- 0.107 RESID 19 (W): -0.324 -0.175 1.190 1.590 0.729 0.279 RESID 20 (A): -0.598 0.384 1.636 0.658 0.581 0.873 RESID 21 (M): 1.182 0.604 0.230 -1.891 -2.043 1.083 RESID 22 (Q): 0.450 0.261 2.340 -0.401 -0.270 0.723 RESID 23 (T): 1.763 -0.206 0.830 0.559 -0.939 0.375 RESID 24 (L): 3.618 -0.079 -1.043 0.603 -0.280 0.107 RESID 25 (M): 1.677 0.268 3.355 -2.636 -0.614 0.277 RESID 26 (G): 3.137 ----- -1.094 0.567 ----- 0.928 RESID 27 (S): -6.447 0.166 -0.243 -0.915 1.172 -0.308 RESID 28 (G): 0.450 ----- -1.086 -0.310 ----- -0.375 RESID 29 (V): 1.556 0.837 1.201 2.387 0.419 0.138 RESID 30 (L): -0.794 1.088 -0.184 -1.113 -0.667 -0.042 RESID 31 (A): 0.974 -0.161 -0.247 -0.022 1.184 0.508 RESID 32 (R): -1.812 0.756 3.254 0.432 -1.034 0.092 RESID 33 (C): 4.631 -0.421 -0.409 2.267 -1.803 -0.122 RESID 34 (R): 0.560 -0.202 0.179 0.221 -0.007 -0.158 RESID 35 (I): 6.906 -0.141 0.536 0.984 0.560 1.927 RESID 36 (H): 2.779 -0.251 ----- ----- 1.609 0.624 RESID 37 (N): -0.619 -0.308 -0.975 2.375 -0.162 -0.229 RESID 38 (D): -5.260 -0.366 1.080 0.760 -0.623 0.487 RESID 39 (V): 5.923 -0.251 -0.567 2.988 -2.585 1.095 RESID 40 (I): 3.048 0.121 0.275 1.137 -1.035 0.421 RESID 41 (L): -3.611 0.210 0.295 -0.420 0.699 0.150 RESID 42 (D): -3.521 0.216 0.346 -1.833 -0.455 0.327 RESID 43 (S): 3.246 -0.387 1.041 1.373 0.987 -0.144 RESID 44 (G): 2.672 ----- 0.428 0.345 ----- 0.518 RESID 45 (N): 1.742 -0.132 0.383 0.479 -1.237 0.460 RESID 46 (D): 0.267 -0.198 0.898 -0.465 1.907 -0.279 RESID 47 (A): -3.520 -0.425 -0.908 -0.840 -2.353 0.215 RESID 48 (S): -0.293 -0.215 ----- 0.270 ----- 0.192 RESID 49 (S): ----- ----- 0.429 0.934 ----- ----- RESID 50 (A): 0.200 0.074 -0.638 0.108 0.589 0.194 RESID 51 (Y): -0.821 0.217 1.105 -1.298 -0.931 -1.218 RESID 52 (K): 1.426 0.082 -0.107 -0.253 ----- 0.325 RESID 53 (L): 2.896 0.292 -0.770 -0.203 -0.211 -1.023 RESID 54 (G): 20.652 ----- -1.111 0.497 ----- 0.343 RESID 55 (T): -1.737 0.046 -1.028 -0.131 ----- -0.173 RESID 56 (Y): -1.054 0.036 0.938 1.231 -0.085 -0.667 RESID 57 (L): 0.004 0.227 0.875 0.606 0.004 1.080 RESID 58 (Y): 3.013 0.015 1.091 0.758 ----- 0.966 RESID 59 (Q): 5.497 0.149 4.979 ----- ----- 0.243 RESID 67 (F): ----- 0.713 -0.034 -4.558 3.447 ----- RESID 68 (N): 3.290 ----- 1.036 1.699 0.349 1.468 RESID 69 (T): 8.855 0.077 -1.229 -2.145 3.436 -1.339 RESID 70 (L): -6.462 -1.301 0.255 0.432 -0.260 -0.340 RESID 71 (T): -0.763 -0.306 -1.333 0.062 0.167 -0.510 RESID 72 (E): -1.404 0.013 0.863 -0.358 1.900 -0.208 RESID 73 (A): 1.242 -1.685 -0.443 -0.726 -0.584 -0.692 RESID 74 (R): -2.025 -0.388 1.095 0.718 -0.121 -0.158 RESID 75 (D): 1.838 -0.056 0.115 0.571 -0.975 0.143 RESID 76 (A): -0.216 0.256 1.665 -0.182 -0.405 0.283 RESID 77 (I): 5.238 -0.205 -0.675 2.857 1.491 -0.548 RESID 78 (K): 1.451 0.271 -0.224 1.218 1.079 0.020 RESID 79 (D): -1.780 -0.131 1.278 -0.165 ----- 0.239 RESID 80 (A): -0.658 0.101 -0.886 -0.392 -0.165 -0.404 RESID 81 (Y): 0.149 -0.175 -0.424 1.419 0.068 -0.163 RESID 82 (E): -1.617 -0.286 0.352 0.704 -0.416 0.799 RESID 83 (S): -1.395 -0.102 -1.414 0.250 -0.547 -0.655 RESID 84 (Y): 0.346 0.022 -0.758 0.401 2.185 -0.931 RESID 85 (C): -0.394 -0.446 -0.176 -3.132 -2.490 -0.493 RESID 86 (G): -1.818 ----- 1.354 0.219 ----- 2.030 RESID 87 (I): 4.242 -0.363 0.654 1.451 -4.289 0.616 RESID 88 (D): -0.125 -0.276 0.442 0.754 -0.238 -0.781 RESID 89 (D): -0.903 0.089 -1.019 -1.079 -0.349 -0.251 RESID 90 (C): 6.061 ----- 0.246 -0.445 ----- 0.489 RESID 91 (P): ----- 0.216 0.294 -0.018 -0.000 ----- RESID 92 (Q): 1.093 -0.022 -0.003 -1.292 0.780 -0.413 RESID 93 (C): 9.358 -0.133 0.711 2.181 4.059 -0.023 RESID 94 (S): 1.639 -0.088 -1.252 -1.125 0.007 0.035 RESID 95 (K): 2.212 -0.209 0.802 0.263 -1.167 -0.109 RESID 96 (Y): 2.815 -0.198 1.239 1.328 -3.275 0.229 RESID 97 (I): 2.202 -0.019 0.236 0.726 0.234 0.663 RESID 98 (D): -2.187 -0.071 -0.504 0.982 0.417 -0.169 DATA CS_STAT_INFO N RMS: 3.968 ppm Count: 72 Average Difference: -1.155 +/- 3.822 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 78 Average Difference: 0.003 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 71 Average Difference: -0.292 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 71 Average Difference: -0.197 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 60 Average Difference: 0.043 +/- 1.488 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 72 Average Difference: -0.124 +/- 0.638 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.295 0.035 RESID 17 (E): N 119.126 119.126 120.348 -1.222 RESID 17 (E): HA 4.329 4.329 4.295 0.034 RESID 17 (E): H 8.422 8.422 8.720 -0.298 RESID 18 (Q): N 120.450 120.450 118.373 2.077 RESID 18 (Q): HA 4.081 4.081 4.192 -0.111 RESID 18 (Q): H 8.729 8.729 8.830 -0.101 RESID 19 (W): N 121.902 121.902 121.646 0.256 RESID 19 (W): HA 4.125 4.125 4.259 -0.134 RESID 19 (W): C 179.400 179.400 177.051 2.349 RESID 19 (W): CA 62.361 62.361 60.747 1.614 RESID 19 (W): CB 29.938 29.938 28.767 1.171 RESID 19 (W): H 8.561 8.561 7.801 0.760 RESID 20 (A): N 122.759 122.759 121.100 1.659 RESID 20 (A): HA 3.815 3.815 3.391 0.424 RESID 20 (A): C 180.433 180.433 179.075 1.358 RESID 20 (A): CA 55.619 55.619 54.524 1.095 RESID 20 (A): CB 18.474 18.474 17.685 0.789 RESID 20 (A): H 8.828 8.828 7.747 1.081 RESID 21 (M): N 117.474 117.474 118.128 -0.654 RESID 21 (M): HA 4.479 4.479 3.979 0.500 RESID 21 (M): C 178.744 178.744 178.634 0.110 RESID 21 (M): CA 56.778 56.778 58.799 -2.021 RESID 21 (M): CB 29.956 29.956 32.429 -2.473 RESID 21 (M): H 8.702 8.702 7.561 1.141 RESID 22 (Q): N 119.738 119.738 118.943 0.795 RESID 22 (Q): HA 4.025 4.025 3.941 0.084 RESID 22 (Q): C 180.104 180.104 177.994 2.110 RESID 22 (Q): CA 58.872 58.872 59.675 -0.803 RESID 22 (Q): CB 27.880 27.880 28.173 -0.293 RESID 22 (Q): H 8.531 8.531 7.795 0.736 RESID 23 (T): N 117.049 117.049 115.594 1.455 RESID 23 (T): HA 3.715 3.715 4.002 -0.287 RESID 23 (T): C 177.477 177.477 176.722 0.755 RESID 23 (T): CA 66.380 66.380 65.448 0.932 RESID 23 (T): CB 67.579 67.579 68.606 -1.027 RESID 23 (T): H 7.752 7.752 7.538 0.214 RESID 24 (L): N 125.735 125.735 122.139 3.596 RESID 24 (L): HA 3.731 3.731 3.857 -0.126 RESID 24 (L): C 178.544 178.544 179.236 -0.692 RESID 24 (L): CA 58.882 58.882 58.318 0.564 RESID 24 (L): CB 41.550 41.550 41.951 -0.401 RESID 24 (L): H 7.886 7.886 8.201 -0.315 RESID 25 (M): N 118.622 118.622 116.959 1.663 RESID 25 (M): HA 4.717 4.717 4.460 0.257 RESID 25 (M): C 181.465 181.465 178.006 3.459 RESID 25 (M): CA 55.604 55.604 58.225 -2.621 RESID 25 (M): CB 32.071 32.071 32.749 -0.678 RESID 25 (M): H 8.619 8.619 8.120 0.499 RESID 26 (G): N 110.755 110.755 107.667 3.088 RESID 26 (G): C 174.662 174.662 175.653 -0.991 RESID 26 (G): CA 46.788 46.788 46.291 0.497 RESID 26 (G): H 8.953 8.953 8.151 0.802 RESID 27 (S): N 109.977 109.977 115.568 -5.591 RESID 27 (S): HA 4.422 4.422 4.231 0.191 RESID 27 (S): C 175.612 175.612 175.643 -0.031 RESID 27 (S): CA 58.309 58.309 58.741 -0.432 RESID 27 (S): CB 64.423 64.423 63.329 1.094 RESID 27 (S): H 7.335 7.335 7.620 -0.285 RESID 28 (G): N 110.105 110.105 108.015 2.090 RESID 28 (G): C 174.029 174.029 175.136 -1.107 RESID 28 (G): CA 45.371 45.371 45.378 -0.007 RESID 28 (G): H 7.536 7.536 7.917 -0.381 RESID 29 (V): N 121.444 121.444 120.051 1.393 RESID 29 (V): HA 4.720 4.720 3.775 0.945 RESID 29 (V): C 177.149 177.149 175.912 1.237 RESID 29 (V): CA 66.474 66.474 65.355 1.119 RESID 29 (V): CB 32.694 32.694 32.372 0.322 RESID 29 (V): H 7.738 7.738 7.383 0.355 RESID 30 (L): N 115.594 115.594 115.958 -0.364 RESID 30 (L): HA 5.349 5.349 4.271 1.078 RESID 30 (L): C 174.427 174.427 174.653 -0.226 RESID 30 (L): CA 52.231 52.231 53.338 -1.107 RESID 30 (L): CB 43.525 43.525 43.990 -0.465 RESID 30 (L): H 7.090 7.090 7.217 -0.127 RESID 31 (A): N 122.020 122.020 120.936 1.084 RESID 31 (A): HA 4.539 4.539 4.703 -0.164 RESID 31 (A): C 175.130 175.130 175.284 -0.154 RESID 31 (A): CA 50.963 50.963 50.950 0.013 RESID 31 (A): CB 22.314 22.314 21.512 0.802 RESID 31 (A): H 8.981 8.981 8.534 0.447 RESID 32 (R): N 118.606 118.606 123.062 -4.456 RESID 32 (R): HA 5.342 5.342 4.612 0.730 RESID 32 (R): C 178.051 178.051 174.898 3.153 RESID 32 (R): CA 54.543 54.543 55.028 -0.485 RESID 32 (R): CB 31.485 31.485 33.086 -1.601 RESID 32 (R): H 8.223 8.223 8.296 -0.073 RESID 33 (C): N 125.750 125.750 123.879 1.871 RESID 33 (C): HA 4.117 4.117 4.621 -0.504 RESID 33 (C): C 175.978 175.978 176.300 -0.322 RESID 33 (C): CA 60.620 60.620 58.245 2.375 RESID 33 (C): CB 27.213 27.213 29.434 -2.221 RESID 33 (C): H 8.314 8.314 8.559 -0.245 RESID 34 (R): N 128.053 128.053 128.218 -0.165 RESID 34 (R): HA 3.926 3.926 4.138 -0.212 RESID 34 (R): C 176.565 176.565 176.043 0.522 RESID 34 (R): CA 58.719 58.719 58.572 0.147 RESID 34 (R): CB 30.159 30.159 29.842 0.317 RESID 34 (R): H 8.578 8.578 8.805 -0.227 RESID 35 (I): N 122.502 122.502 115.669 6.833 RESID 35 (I): HA 3.843 3.843 3.991 -0.148 RESID 35 (I): C 176.028 176.028 175.312 0.716 RESID 35 (I): CA 62.035 62.035 61.421 0.614 RESID 35 (I): CB 39.125 39.125 38.680 0.445 RESID 35 (I): H 8.932 8.932 7.147 1.785 RESID 36 (H): N 121.974 121.974 119.032 2.942 RESID 36 (H): HA 4.569 4.569 4.854 -0.285 RESID 36 (H): CB 31.187 31.187 29.160 2.027 RESID 36 (H): H 8.078 8.078 7.620 0.458 RESID 37 (N): N 119.433 119.433 120.777 -1.344 RESID 37 (N): HA 4.399 4.399 4.678 -0.279 RESID 37 (N): C 173.906 173.906 175.658 -1.752 RESID 37 (N): CA 56.407 56.407 55.130 1.278 RESID 37 (N): CB 39.331 39.331 39.966 -0.635 RESID 37 (N): H 8.386 8.386 8.598 -0.211 RESID 38 (D): N 112.673 112.673 118.705 -6.032 RESID 38 (D): HA 4.385 4.385 4.761 -0.376 RESID 38 (D): C 175.841 175.841 175.053 0.788 RESID 38 (D): CA 53.983 53.983 54.901 -0.918 RESID 38 (D): CB 40.263 40.263 41.063 -0.800 RESID 38 (D): H 8.880 8.880 8.385 0.495 RESID 39 (V): N 124.385 124.385 118.149 6.236 RESID 39 (V): HA 3.944 3.944 4.088 -0.144 RESID 39 (V): C 173.731 173.731 174.470 -0.739 RESID 39 (V): CA 63.514 63.514 61.472 2.042 RESID 39 (V): CB 32.408 32.408 33.363 -0.955 RESID 39 (V): H 8.253 8.253 7.735 0.518 RESID 40 (I): N 128.130 128.130 125.910 2.220 RESID 40 (I): HA 4.222 4.222 4.077 0.145 RESID 40 (I): C 174.090 174.090 173.414 0.676 RESID 40 (I): CA 60.635 60.635 59.165 1.470 RESID 40 (I): CB 38.281 38.281 38.644 -0.363 RESID 40 (I): H 7.836 7.836 7.565 0.271 RESID 41 (L): N 124.924 124.924 126.993 -2.069 RESID 41 (L): HA 4.884 4.884 4.710 0.174 RESID 41 (L): C 175.989 175.989 175.512 0.477 RESID 41 (L): CA 52.654 52.654 52.871 -0.217 RESID 41 (L): CB 45.122 45.122 43.998 1.124 RESID 41 (L): H 8.836 8.836 8.667 0.169 RESID 42 (D): N 119.247 119.247 120.306 -1.059 RESID 42 (D): HA 4.858 4.858 4.741 0.117 RESID 42 (D): C 176.128 176.128 175.561 0.567 RESID 42 (D): CA 53.328 53.328 53.202 0.126 RESID 42 (D): CB 41.408 41.408 42.857 -1.449 RESID 42 (D): H 8.725 8.725 8.697 0.028 RESID 43 (S): N 123.344 123.344 121.339 2.005 RESID 43 (S): HA 4.178 4.178 4.534 -0.356 RESID 43 (S): C 176.291 176.291 175.442 0.849 RESID 43 (S): CA 60.431 60.431 59.185 1.246 RESID 43 (S): CB 64.943 64.943 64.423 0.520 RESID 43 (S): H 8.462 8.462 8.374 0.088 RESID 44 (G): N 112.184 112.184 108.532 3.652 RESID 44 (G): C 174.525 174.525 173.866 0.659 RESID 44 (G): CA 45.368 45.368 44.872 0.496 RESID 44 (G): H 9.230 9.230 7.997 1.234 RESID 45 (N): N 119.774 119.774 117.782 1.992 RESID 45 (N): HA 4.681 4.681 4.973 -0.292 RESID 45 (N): C 174.866 174.866 173.763 1.103 RESID 45 (N): CA 52.807 52.807 51.600 1.207 RESID 45 (N): CB 39.241 39.241 40.858 -1.617 RESID 45 (N): H 8.486 8.486 8.189 0.297 RESID 46 (D): N 120.223 120.223 119.351 0.872 RESID 46 (D): HA 4.367 4.367 4.482 -0.115 RESID 46 (D): C 177.272 177.272 176.024 1.248 RESID 46 (D): CA 54.869 54.869 54.282 0.587 RESID 46 (D): CB 42.461 42.461 39.849 2.612 RESID 46 (D): H 8.387 8.387 8.472 -0.085 RESID 47 (A): N 126.587 126.587 128.651 -2.064 RESID 47 (A): HA 3.741 3.741 3.937 -0.196 RESID 47 (A): C 177.980 177.980 178.403 -0.423 RESID 47 (A): CA 53.866 53.866 53.949 -0.083 RESID 47 (A): CB 16.554 16.554 18.623 -2.069 RESID 47 (A): H 8.747 8.747 8.464 0.283 RESID 48 (S): N 115.463 115.463 113.343 2.120 RESID 48 (S): HA 4.203 4.203 3.805 0.398 RESID 48 (S): CA 61.994 61.994 61.371 0.623 RESID 48 (S): H 8.973 8.973 8.149 0.824 RESID 49 (S): C 176.587 176.587 175.743 0.844 RESID 49 (S): CA 62.279 62.279 60.907 1.371 RESID 50 (A): N 125.775 125.775 124.436 1.339 RESID 50 (A): HA 4.076 4.076 4.060 0.016 RESID 50 (A): C 179.125 179.125 180.203 -1.078 RESID 50 (A): CA 54.822 54.822 54.901 -0.079 RESID 50 (A): CB 18.834 18.834 18.234 0.600 RESID 50 (A): H 7.620 7.620 7.528 0.092 RESID 51 (Y): N 117.562 117.562 117.780 -0.218 RESID 51 (Y): HA 4.275 4.275 4.163 0.112 RESID 51 (Y): C 179.622 179.622 178.337 1.285 RESID 51 (Y): CA 60.966 60.966 58.650 2.316 RESID 51 (Y): CB 36.803 36.803 37.020 -0.217 RESID 51 (Y): H 7.397 7.397 8.032 -0.635 RESID 52 (K): N 121.441 121.441 120.739 0.702 RESID 52 (K): HA 4.103 4.103 4.097 0.006 RESID 52 (K): C 179.041 179.041 179.092 -0.051 RESID 52 (K): CA 59.827 59.827 58.931 0.895 RESID 52 (K): H 8.332 8.332 7.985 0.347 RESID 53 (L): N 122.286 122.286 118.417 3.869 RESID 53 (L): HA 4.376 4.376 4.027 0.349 RESID 53 (L): C 178.373 178.373 179.147 -0.774 RESID 53 (L): CA 57.863 57.863 58.030 -0.167 RESID 53 (L): CB 41.288 41.288 41.422 -0.134 RESID 53 (L): H 7.671 7.671 8.639 -0.968 RESID 54 (G): N 127.824 127.824 107.729 20.095 RESID 54 (G): C 174.865 174.865 176.004 -1.139 RESID 54 (G): CA 47.971 47.971 47.516 0.455 RESID 54 (G): H 9.020 9.020 8.648 0.372 RESID 55 (T): N 117.961 117.961 120.118 -2.157 RESID 55 (T): HA 4.445 4.445 4.203 0.242 RESID 55 (T): C 175.188 175.188 176.285 -1.097 RESID 55 (T): CA 67.593 67.593 67.507 0.086 RESID 55 (T): H 8.123 8.123 8.545 -0.422 RESID 56 (Y): N 122.294 122.294 122.808 -0.514 RESID 56 (Y): HA 4.346 4.346 4.221 0.125 RESID 56 (Y): C 177.909 177.909 177.043 0.866 RESID 56 (Y): CA 61.147 61.147 61.684 -0.536 RESID 56 (Y): CB 37.981 37.981 38.384 -0.403 RESID 56 (Y): H 7.697 7.697 8.309 -0.612 RESID 57 (L): N 118.703 118.703 119.207 -0.504 RESID 57 (L): HA 3.914 3.914 3.551 0.363 RESID 57 (L): C 180.087 180.087 178.336 1.751 RESID 57 (L): CA 57.780 57.780 57.224 0.556 RESID 57 (L): CB 42.026 42.026 42.124 -0.098 RESID 57 (L): H 8.909 8.909 8.029 0.880 RESID 58 (Y): N 120.667 120.667 118.259 2.408 RESID 58 (Y): HA 4.209 4.209 4.002 0.207 RESID 58 (Y): C 177.511 177.511 176.397 1.114 RESID 58 (Y): CA 61.641 61.641 60.608 1.033 RESID 58 (Y): H 8.971 8.971 8.129 0.842 RESID 59 (Q): N 119.344 119.344 115.668 3.676 RESID 59 (Q): HA 4.668 4.668 3.891 0.777 RESID 59 (Q): C 179.270 179.270 175.883 3.387 RESID 59 (Q): H 8.378 8.378 7.916 0.462 RESID 67 (F): HA 4.852 4.852 4.336 0.516 RESID 67 (F): C 175.889 175.889 175.491 0.398 RESID 67 (F): CA 55.576 55.576 58.213 -2.637 RESID 67 (F): CB 42.444 42.444 39.720 2.724 RESID 68 (N): N 120.775 120.775 117.998 2.777 RESID 68 (N): C 175.338 175.338 174.684 0.654 RESID 68 (N): CA 55.092 55.092 53.160 1.932 RESID 68 (N): CB 40.006 40.006 38.908 1.098 RESID 68 (N): H 9.560 9.560 8.059 1.501 RESID 69 (T): N 127.914 127.914 117.613 10.301 RESID 69 (T): HA 4.732 4.732 4.588 0.144 RESID 69 (T): C 173.530 173.530 174.826 -1.296 RESID 69 (T): CA 58.877 58.877 61.125 -2.248 RESID 69 (T): CB 73.620 73.620 71.049 2.571 RESID 69 (T): H 7.237 7.237 8.042 -0.805 RESID 70 (L): N 122.013 122.013 128.157 -6.144 RESID 70 (L): HA 3.005 3.005 4.193 -1.188 RESID 70 (L): C 178.252 178.252 177.516 0.736 RESID 70 (L): CA 56.721 56.721 56.980 -0.259 RESID 70 (L): CB 41.199 41.199 41.381 -0.182 RESID 70 (L): H 8.614 8.614 8.937 -0.323 RESID 71 (T): N 114.041 114.041 115.245 -1.204 RESID 71 (T): HA 3.620 3.620 3.802 -0.182 RESID 71 (T): C 175.400 175.400 176.622 -1.222 RESID 71 (T): CA 66.405 66.405 66.937 -0.532 RESID 71 (T): CB 68.517 68.517 68.232 0.285 RESID 71 (T): H 7.694 7.694 8.251 -0.557 RESID 72 (E): N 120.141 120.141 121.076 -0.935 RESID 72 (E): HA 3.997 3.997 3.908 0.089 RESID 72 (E): C 178.982 178.982 178.450 0.532 RESID 72 (E): CA 59.250 59.250 59.292 -0.042 RESID 72 (E): CB 30.907 30.907 29.091 1.815 RESID 72 (E): H 7.514 7.514 7.644 -0.130 RESID 73 (A): N 123.400 123.400 122.307 1.093 RESID 73 (A): HA 2.167 2.167 3.722 -1.555 RESID 73 (A): C 178.959 178.959 179.285 -0.326 RESID 73 (A): CA 54.323 54.323 55.059 -0.736 RESID 73 (A): CB 17.561 17.561 18.212 -0.651 RESID 73 (A): H 6.788 6.788 7.426 -0.638 RESID 74 (R): N 116.272 116.272 118.350 -2.078 RESID 74 (R): HA 3.887 3.887 3.601 0.286 RESID 74 (R): C 179.230 179.230 177.940 1.290 RESID 74 (R): CA 60.442 60.442 59.751 0.692 RESID 74 (R): CB 29.878 29.878 29.854 0.024 RESID 74 (R): H 8.145 8.145 8.208 -0.063 RESID 75 (D): N 120.487 120.487 118.727 1.760 RESID 75 (D): HA 4.446 4.446 4.397 0.049 RESID 75 (D): C 178.040 178.040 177.966 0.074 RESID 75 (D): CA 57.166 57.166 56.886 0.280 RESID 75 (D): CB 39.687 39.687 40.928 -1.241 RESID 75 (D): H 8.594 8.594 8.241 0.353 RESID 76 (A): N 122.773 122.773 123.306 -0.533 RESID 76 (A): HA 4.345 4.345 4.065 0.280 RESID 76 (A): C 181.221 181.221 179.679 1.542 RESID 76 (A): CA 55.245 55.245 55.290 -0.045 RESID 76 (A): CB 18.316 18.316 18.685 -0.369 RESID 76 (A): H 7.668 7.668 7.783 -0.115 RESID 77 (I): N 120.254 120.254 114.967 5.287 RESID 77 (I): HA 3.632 3.632 3.861 -0.229 RESID 77 (I): C 176.567 176.567 177.258 -0.691 RESID 77 (I): CA 66.365 66.365 64.231 2.134 RESID 77 (I): CB 37.947 37.947 36.927 1.020 RESID 77 (I): H 7.724 7.724 8.205 -0.481 RESID 78 (K): N 122.773 122.773 121.414 1.359 RESID 78 (K): HA 4.265 4.265 3.912 0.353 RESID 78 (K): C 178.382 178.382 178.591 -0.209 RESID 78 (K): CA 60.442 60.442 59.270 1.172 RESID 78 (K): CB 33.021 33.021 31.611 1.410 RESID 78 (K): H 8.465 8.465 8.164 0.301 RESID 79 (D): N 118.165 118.165 120.137 -1.972 RESID 79 (D): HA 4.353 4.353 4.491 -0.138 RESID 79 (D): C 179.289 179.289 178.049 1.240 RESID 79 (D): CA 57.245 57.245 57.072 0.173 RESID 79 (D): H 8.541 8.541 8.279 0.262 RESID 80 (A): N 122.362 122.362 122.741 -0.379 RESID 80 (A): HA 4.340 4.340 4.293 0.047 RESID 80 (A): C 179.265 179.265 180.240 -0.975 RESID 80 (A): CA 54.979 54.979 55.283 -0.304 RESID 80 (A): CB 18.254 18.254 18.566 -0.312 RESID 80 (A): H 7.727 7.727 8.079 -0.352 RESID 81 (Y): N 118.882 118.882 117.977 0.905 RESID 81 (Y): HA 4.115 4.115 4.193 -0.078 RESID 81 (Y): C 178.146 178.146 178.544 -0.398 RESID 81 (Y): CA 61.635 61.635 61.130 0.504 RESID 81 (Y): CB 38.115 38.115 38.156 -0.041 RESID 81 (Y): H 9.037 9.037 9.198 -0.161 RESID 82 (E): N 116.630 116.630 117.458 -0.828 RESID 82 (E): HA 3.816 3.816 4.182 -0.366 RESID 82 (E): C 178.664 178.664 178.172 0.492 RESID 82 (E): CA 59.304 59.304 58.616 0.688 RESID 82 (E): CB 28.848 28.848 29.485 -0.637 RESID 82 (E): H 8.854 8.854 8.122 0.732 RESID 83 (S): N 114.004 114.004 113.850 0.154 RESID 83 (S): HA 4.164 4.164 4.297 -0.133 RESID 83 (S): C 174.387 174.387 175.406 -1.019 RESID 83 (S): CA 61.038 61.038 60.484 0.554 RESID 83 (S): CB 63.152 63.152 63.720 -0.568 RESID 83 (S): H 7.573 7.573 8.205 -0.632 RESID 84 (Y): N 117.323 117.323 118.523 -1.200 RESID 84 (Y): HA 4.595 4.595 4.784 -0.189 RESID 84 (Y): C 174.434 174.434 175.139 -0.705 RESID 84 (Y): CA 58.871 58.871 56.824 2.047 RESID 84 (Y): CB 41.746 41.746 39.392 2.354 RESID 84 (Y): H 7.319 7.319 8.272 -0.953 RESID 85 (C): N 118.762 118.762 118.055 0.707 RESID 85 (C): HA 3.940 3.940 3.993 -0.053 RESID 85 (C): C 176.178 176.178 176.060 0.118 RESID 85 (C): CA 58.817 58.817 61.437 -2.620 RESID 85 (C): CB 26.042 26.042 28.097 -2.055 RESID 85 (C): H 7.670 7.670 8.056 -0.386 RESID 86 (G): N 113.730 113.730 113.714 0.016 RESID 86 (G): C 174.587 174.587 174.465 0.122 RESID 86 (G): CA 45.214 45.214 45.080 0.134 RESID 86 (G): H 10.799 10.799 8.920 1.879 RESID 87 (I): N 122.743 122.743 124.761 -2.018 RESID 87 (I): HA 4.291 4.291 4.136 0.155 RESID 87 (I): C 174.340 174.340 175.211 -0.871 RESID 87 (I): CA 60.968 60.968 61.409 -0.441 RESID 87 (I): CB 35.512 35.512 36.287 -0.775 RESID 87 (I): H 8.023 8.023 8.133 -0.110 RESID 88 (D): N 125.059 125.059 124.561 0.498 RESID 88 (D): HA 4.750 4.750 4.713 0.037 RESID 88 (D): C 175.895 175.895 175.851 0.044 RESID 88 (D): CA 54.319 54.319 55.270 -0.951 RESID 88 (D): CB 41.692 41.692 41.870 -0.178 RESID 88 (D): H 8.127 8.127 8.136 -0.009 RESID 89 (D): N 117.971 117.971 117.346 0.625 RESID 89 (D): HA 4.822 4.822 4.684 0.138 RESID 89 (D): C 174.069 174.069 175.538 -1.469 RESID 89 (D): CA 52.369 52.369 53.196 -0.827 RESID 89 (D): CB 43.625 43.625 44.382 -0.757 RESID 89 (D): H 7.617 7.617 8.010 -0.393 RESID 90 (C): N 126.238 126.238 119.519 6.719 RESID 90 (C): C 175.636 175.636 175.562 0.074 RESID 90 (C): CA 56.215 56.215 56.914 -0.700 RESID 90 (C): H 8.936 8.936 8.540 0.396 RESID 91 (P): HA 4.460 4.460 4.330 0.130 RESID 91 (P): C 178.629 178.629 178.112 0.517 RESID 91 (P): CA 64.614 64.614 65.040 -0.426 RESID 91 (P): CB 32.208 32.208 32.052 0.156 RESID 92 (Q): N 119.363 119.363 118.569 0.794 RESID 92 (Q): HA 4.060 4.060 3.933 0.127 RESID 92 (Q): C 178.181 178.181 178.086 0.095 RESID 92 (Q): CA 57.837 57.837 59.499 -1.662 RESID 92 (Q): CB 28.252 28.252 27.775 0.477 RESID 92 (Q): H 8.253 8.253 8.536 -0.283 RESID 93 (C): N 124.725 124.725 117.070 7.655 RESID 93 (C): HA 4.269 4.269 4.492 -0.223 RESID 93 (C): C 177.180 177.180 175.802 1.378 RESID 93 (C): CA 64.366 64.366 62.603 1.763 RESID 93 (C): CB 30.379 30.379 26.444 3.935 RESID 93 (C): H 8.581 8.581 7.812 0.769 RESID 94 (S): N 113.467 113.467 113.390 0.077 RESID 94 (S): HA 4.277 4.277 4.275 0.002 RESID 94 (S): C 174.481 174.481 175.941 -1.460 RESID 94 (S): CA 59.432 59.432 60.779 -1.347 RESID 94 (S): CB 63.217 63.217 63.244 -0.027 RESID 94 (S): H 7.753 7.753 7.866 -0.113 RESID 95 (K): N 121.369 121.369 118.529 2.840 RESID 95 (K): HA 4.211 4.211 4.268 -0.057 RESID 95 (K): C 176.237 176.237 176.965 -0.728 RESID 95 (K): CA 56.622 56.622 56.596 0.026 RESID 95 (K): CB 32.756 32.756 32.872 -0.116 RESID 95 (K): H 7.520 7.520 7.658 -0.138 RESID 96 (Y): N 121.000 121.000 119.514 1.486 RESID 96 (Y): HA 4.559 4.559 4.508 0.051 RESID 96 (Y): C 175.577 175.577 175.701 -0.124 RESID 96 (Y): CA 58.039 58.039 57.706 0.333 RESID 96 (Y): CB 38.694 38.694 38.256 0.438 RESID 96 (Y): H 8.005 8.005 7.589 0.416 RESID 97 (I): N 123.003 123.003 125.458 -2.455 RESID 97 (I): HA 4.120 4.120 4.157 -0.037 RESID 97 (I): C 175.194 175.194 176.046 -0.852 RESID 97 (I): CA 60.929 60.929 61.104 -0.175 RESID 97 (I): CB 39.044 39.044 39.170 -0.126 RESID 97 (I): H 7.832 7.832 8.368 -0.536 RESID 98 (D): N 125.070 125.070 124.146 0.924 RESID 98 (D): HA 4.627 4.627 4.746 -0.119 RESID 98 (D): C 174.976 174.976 175.153 -0.177 RESID 98 (D): CA 54.184 54.184 53.839 0.345 RESID 98 (D): CB 41.502 41.502 40.893 0.609 RESID 98 (D): H 8.245 8.245 8.447 -0.202 N HA C CA CB H RESID 17 (E): -1.222 0.034 ----- ----- ----- -0.298 RESID 18 (Q): 2.077 -0.111 ----- ----- ----- -0.101 RESID 19 (W): 0.256 -0.134 2.349 1.614 1.171 0.760 RESID 20 (A): 1.659 0.424 1.358 1.095 0.789 1.081 RESID 21 (M): -0.654 0.500 0.110 -2.021 -2.473 1.141 RESID 22 (Q): 0.795 0.084 2.110 -0.803 -0.293 0.736 RESID 23 (T): 1.455 -0.287 0.755 0.932 -1.027 0.214 RESID 24 (L): 3.596 -0.126 -0.692 0.564 -0.401 -0.315 RESID 25 (M): 1.663 0.257 3.459 -2.621 -0.678 0.499 RESID 26 (G): 3.088 ----- -0.991 0.497 ----- 0.802 RESID 27 (S): -5.591 0.191 -0.031 -0.432 1.094 -0.285 RESID 28 (G): 2.090 ----- -1.107 -0.007 ----- -0.381 RESID 29 (V): 1.393 0.945 1.237 1.119 0.322 0.355 RESID 30 (L): -0.364 1.078 -0.226 -1.107 -0.465 -0.127 RESID 31 (A): 1.084 -0.164 -0.154 0.013 0.802 0.447 RESID 32 (R): -4.456 0.730 3.153 -0.485 -1.601 -0.073 RESID 33 (C): 1.871 -0.504 -0.322 2.375 -2.221 -0.245 RESID 34 (R): -0.165 -0.212 0.522 0.147 0.317 -0.227 RESID 35 (I): 6.833 -0.148 0.716 0.614 0.445 1.785 RESID 36 (H): 2.942 -0.285 ----- ----- 2.027 0.458 RESID 37 (N): -1.344 -0.279 -1.752 1.278 -0.635 -0.211 RESID 38 (D): -6.032 -0.376 0.788 -0.918 -0.800 0.495 RESID 39 (V): 6.236 -0.144 -0.739 2.042 -0.955 0.518 RESID 40 (I): 2.220 0.145 0.676 1.470 -0.363 0.271 RESID 41 (L): -2.069 0.174 0.477 -0.217 1.124 0.169 RESID 42 (D): -1.059 0.117 0.567 0.126 -1.449 0.028 RESID 43 (S): 2.005 -0.356 0.849 1.246 0.520 0.088 RESID 44 (G): 3.652 ----- 0.659 0.496 ----- 1.234 RESID 45 (N): 1.992 -0.292 1.103 1.207 -1.617 0.297 RESID 46 (D): 0.872 -0.115 1.248 0.587 2.612 -0.085 RESID 47 (A): -2.064 -0.196 -0.423 -0.083 -2.069 0.283 RESID 48 (S): 2.120 0.398 ----- 0.623 ----- 0.824 RESID 49 (S): ----- ----- 0.844 1.371 ----- ----- RESID 50 (A): 1.339 0.016 -1.078 -0.079 0.600 0.092 RESID 51 (Y): -0.218 0.112 1.285 2.316 -0.217 -0.635 RESID 52 (K): 0.702 0.006 -0.051 0.895 ----- 0.347 RESID 53 (L): 3.869 0.349 -0.774 -0.167 -0.134 -0.968 RESID 54 (G): 20.095 ----- -1.139 0.455 ----- 0.372 RESID 55 (T): -2.157 0.242 -1.097 0.086 ----- -0.422 RESID 56 (Y): -0.514 0.125 0.866 -0.536 -0.403 -0.612 RESID 57 (L): -0.504 0.363 1.751 0.556 -0.098 0.880 RESID 58 (Y): 2.408 0.207 1.114 1.033 ----- 0.842 RESID 59 (Q): 3.676 0.777 3.387 ----- ----- 0.462 RESID 67 (F): ----- 0.516 0.398 -2.637 2.724 ----- RESID 68 (N): 2.777 ----- 0.654 1.932 1.098 1.501 RESID 69 (T): 10.301 0.144 -1.296 -2.248 2.571 -0.805 RESID 70 (L): -6.144 -1.188 0.736 -0.259 -0.182 -0.323 RESID 71 (T): -1.204 -0.182 -1.222 -0.532 0.285 -0.557 RESID 72 (E): -0.935 0.089 0.532 -0.042 1.815 -0.130 RESID 73 (A): 1.093 -1.555 -0.326 -0.736 -0.651 -0.638 RESID 74 (R): -2.078 0.286 1.290 0.692 0.024 -0.063 RESID 75 (D): 1.760 0.049 0.074 0.280 -1.241 0.353 RESID 76 (A): -0.533 0.280 1.542 -0.045 -0.369 -0.115 RESID 77 (I): 5.287 -0.229 -0.691 2.134 1.020 -0.481 RESID 78 (K): 1.359 0.353 -0.209 1.172 1.410 0.301 RESID 79 (D): -1.972 -0.138 1.240 0.173 ----- 0.262 RESID 80 (A): -0.379 0.047 -0.975 -0.304 -0.312 -0.352 RESID 81 (Y): 0.905 -0.078 -0.398 0.504 -0.041 -0.161 RESID 82 (E): -0.828 -0.366 0.492 0.688 -0.637 0.732 RESID 83 (S): 0.154 -0.133 -1.019 0.554 -0.568 -0.632 RESID 84 (Y): -1.200 -0.189 -0.705 2.047 2.354 -0.953 RESID 85 (C): 0.707 -0.053 0.118 -2.620 -2.055 -0.386 RESID 86 (G): 0.016 ----- 0.122 0.134 ----- 1.879 RESID 87 (I): -2.018 0.155 -0.871 -0.441 -0.775 -0.110 RESID 88 (D): 0.498 0.037 0.044 -0.951 -0.178 -0.009 RESID 89 (D): 0.625 0.138 -1.469 -0.827 -0.757 -0.393 RESID 90 (C): 6.719 ----- 0.074 -0.700 ----- 0.396 RESID 91 (P): ----- 0.130 0.517 -0.426 0.156 ----- RESID 92 (Q): 0.794 0.127 0.095 -1.662 0.477 -0.283 RESID 93 (C): 7.655 -0.223 1.378 1.763 3.935 0.769 RESID 94 (S): 0.077 0.002 -1.460 -1.347 -0.027 -0.113 RESID 95 (K): 2.840 -0.057 -0.728 0.026 -0.116 -0.138 RESID 96 (Y): 1.486 0.051 -0.124 0.333 0.438 0.416 RESID 97 (I): -2.455 -0.037 -0.852 -0.175 -0.126 -0.536 RESID 98 (D): 0.924 -0.119 -0.177 0.345 0.609 -0.202 DATA CS_STAT_INFO N RMS: 3.809 ppm Count: 72 Average Difference: -1.108 +/- 3.670 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 78 Average Difference: -0.053 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 71 Average Difference: -0.248 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 71 Average Difference: -0.171 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 60 Average Difference: -0.080 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 72 Average Difference: -0.135 +/- 0.604 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.154 0.176 RESID 17 (E): N 119.126 119.126 119.335 -0.209 RESID 17 (E): HA 4.329 4.329 4.191 0.138 RESID 17 (E): H 8.422 8.422 8.411 0.011 RESID 18 (Q): N 120.450 120.450 119.647 0.803 RESID 18 (Q): HA 4.081 4.081 4.153 -0.072 RESID 18 (Q): H 8.729 8.729 7.826 0.903 RESID 19 (W): N 121.902 121.902 121.080 0.822 RESID 19 (W): HA 4.125 4.125 4.305 -0.180 RESID 19 (W): C 179.400 179.400 176.882 2.518 RESID 19 (W): CA 62.361 62.361 61.068 1.293 RESID 19 (W): CB 29.938 29.938 29.397 0.541 RESID 19 (W): H 8.561 8.561 8.258 0.303 RESID 20 (A): N 122.759 122.759 121.093 1.666 RESID 20 (A): HA 3.815 3.815 3.723 0.092 RESID 20 (A): C 180.433 180.433 179.431 1.002 RESID 20 (A): CA 55.619 55.619 54.502 1.117 RESID 20 (A): CB 18.474 18.474 18.057 0.417 RESID 20 (A): H 8.828 8.828 7.556 1.272 RESID 21 (M): N 117.474 117.474 117.672 -0.198 RESID 21 (M): HA 4.479 4.479 3.914 0.565 RESID 21 (M): C 178.744 178.744 178.611 0.133 RESID 21 (M): CA 56.778 56.778 58.730 -1.952 RESID 21 (M): CB 29.956 29.956 31.998 -2.042 RESID 21 (M): H 8.702 8.702 8.022 0.680 RESID 22 (Q): N 119.738 119.738 119.426 0.312 RESID 22 (Q): HA 4.025 4.025 3.784 0.241 RESID 22 (Q): C 180.104 180.104 178.061 2.043 RESID 22 (Q): CA 58.872 58.872 59.442 -0.570 RESID 22 (Q): CB 27.880 27.880 28.028 -0.148 RESID 22 (Q): H 8.531 8.531 7.687 0.844 RESID 23 (T): N 117.049 117.049 114.775 2.274 RESID 23 (T): HA 3.715 3.715 3.966 -0.251 RESID 23 (T): C 177.477 177.477 176.466 1.011 RESID 23 (T): CA 66.380 66.380 64.788 1.592 RESID 23 (T): CB 67.579 67.579 68.461 -0.882 RESID 23 (T): H 7.752 7.752 7.489 0.263 RESID 24 (L): N 125.735 125.735 121.998 3.737 RESID 24 (L): HA 3.731 3.731 3.859 -0.128 RESID 24 (L): C 178.544 178.544 179.804 -1.260 RESID 24 (L): CA 58.882 58.882 58.364 0.518 RESID 24 (L): CB 41.550 41.550 41.852 -0.302 RESID 24 (L): H 7.886 7.886 7.637 0.249 RESID 25 (M): N 118.622 118.622 116.961 1.661 RESID 25 (M): HA 4.717 4.717 4.420 0.297 RESID 25 (M): C 181.465 181.465 178.175 3.290 RESID 25 (M): CA 55.604 55.604 58.343 -2.739 RESID 25 (M): CB 32.071 32.071 32.718 -0.646 RESID 25 (M): H 8.619 8.619 8.383 0.236 RESID 26 (G): N 110.755 110.755 107.633 3.122 RESID 26 (G): C 174.662 174.662 175.694 -1.032 RESID 26 (G): CA 46.788 46.788 46.287 0.501 RESID 26 (G): H 8.953 8.953 7.928 1.025 RESID 27 (S): N 109.977 109.977 115.310 -5.333 RESID 27 (S): HA 4.422 4.422 4.202 0.220 RESID 27 (S): C 175.612 175.612 175.187 0.425 RESID 27 (S): CA 58.309 58.309 59.393 -1.084 RESID 27 (S): CB 64.423 64.423 63.526 0.897 RESID 27 (S): H 7.335 7.335 7.767 -0.432 RESID 28 (G): N 110.105 110.105 107.662 2.443 RESID 28 (G): C 174.029 174.029 174.667 -0.638 RESID 28 (G): CA 45.371 45.371 45.637 -0.266 RESID 28 (G): H 7.536 7.536 7.898 -0.362 RESID 29 (V): N 121.444 121.444 119.910 1.534 RESID 29 (V): HA 4.720 4.720 3.856 0.864 RESID 29 (V): C 177.149 177.149 175.715 1.434 RESID 29 (V): CA 66.474 66.474 65.284 1.190 RESID 29 (V): CB 32.694 32.694 32.328 0.366 RESID 29 (V): H 7.738 7.738 7.542 0.196 RESID 30 (L): N 115.594 115.594 115.645 -0.051 RESID 30 (L): HA 5.349 5.349 4.413 0.936 RESID 30 (L): C 174.427 174.427 174.941 -0.514 RESID 30 (L): CA 52.231 52.231 53.251 -1.020 RESID 30 (L): CB 43.525 43.525 44.168 -0.643 RESID 30 (L): H 7.090 7.090 7.174 -0.084 RESID 31 (A): N 122.020 122.020 120.832 1.188 RESID 31 (A): HA 4.539 4.539 4.686 -0.147 RESID 31 (A): C 175.130 175.130 175.444 -0.314 RESID 31 (A): CA 50.963 50.963 51.019 -0.056 RESID 31 (A): CB 22.314 22.314 21.511 0.803 RESID 31 (A): H 8.981 8.981 8.422 0.559 RESID 32 (R): N 118.606 118.606 120.600 -1.994 RESID 32 (R): HA 5.342 5.342 4.751 0.591 RESID 32 (R): C 178.051 178.051 175.256 2.795 RESID 32 (R): CA 54.543 54.543 54.300 0.243 RESID 32 (R): CB 31.485 31.485 30.608 0.877 RESID 32 (R): H 8.223 8.223 8.144 0.079 RESID 33 (C): N 125.750 125.750 124.183 1.567 RESID 33 (C): HA 4.117 4.117 4.329 -0.212 RESID 33 (C): C 175.978 175.978 176.955 -0.977 RESID 33 (C): CA 60.620 60.620 59.500 1.120 RESID 33 (C): CB 27.213 27.213 28.778 -1.565 RESID 33 (C): H 8.314 8.314 8.716 -0.402 RESID 34 (R): N 128.053 128.053 128.096 -0.043 RESID 34 (R): HA 3.926 3.926 4.022 -0.096 RESID 34 (R): C 176.565 176.565 176.408 0.157 RESID 34 (R): CA 58.719 58.719 58.386 0.333 RESID 34 (R): CB 30.159 30.159 29.590 0.569 RESID 34 (R): H 8.578 8.578 8.573 0.005 RESID 35 (I): N 122.502 122.502 119.033 3.469 RESID 35 (I): HA 3.843 3.843 3.978 -0.135 RESID 35 (I): C 176.028 176.028 174.762 1.266 RESID 35 (I): CA 62.035 62.035 61.438 0.597 RESID 35 (I): CB 39.125 39.125 38.290 0.835 RESID 35 (I): H 8.932 8.932 7.590 1.342 RESID 36 (H): N 121.974 121.974 114.989 6.985 RESID 36 (H): HA 4.569 4.569 4.837 -0.268 RESID 36 (H): CB 31.187 31.187 29.703 1.484 RESID 36 (H): H 8.078 8.078 7.432 0.646 RESID 37 (N): N 119.433 119.433 121.010 -1.577 RESID 37 (N): HA 4.399 4.399 4.656 -0.257 RESID 37 (N): C 173.906 173.906 175.438 -1.532 RESID 37 (N): CA 56.407 56.407 54.278 2.129 RESID 37 (N): CB 39.331 39.331 38.923 0.408 RESID 37 (N): H 8.386 8.386 8.701 -0.315 RESID 38 (D): N 112.673 112.673 118.518 -5.845 RESID 38 (D): HA 4.385 4.385 4.598 -0.213 RESID 38 (D): C 175.841 175.841 174.712 1.129 RESID 38 (D): CA 53.983 53.983 54.426 -0.443 RESID 38 (D): CB 40.263 40.263 40.537 -0.274 RESID 38 (D): H 8.880 8.880 8.359 0.521 RESID 39 (V): N 124.385 124.385 117.356 7.029 RESID 39 (V): HA 3.944 3.944 4.094 -0.150 RESID 39 (V): C 173.731 173.731 173.776 -0.045 RESID 39 (V): CA 63.514 63.514 60.855 2.659 RESID 39 (V): CB 32.408 32.408 35.310 -2.902 RESID 39 (V): H 8.253 8.253 7.198 1.055 RESID 40 (I): N 128.130 128.130 123.183 4.947 RESID 40 (I): HA 4.222 4.222 4.668 -0.446 RESID 40 (I): C 174.090 174.090 173.419 0.671 RESID 40 (I): CA 60.635 60.635 58.617 2.018 RESID 40 (I): CB 38.281 38.281 40.623 -2.342 RESID 40 (I): H 7.836 7.836 7.468 0.368 RESID 41 (L): N 124.924 124.924 128.118 -3.194 RESID 41 (L): HA 4.884 4.884 4.816 0.068 RESID 41 (L): C 175.989 175.989 175.274 0.715 RESID 41 (L): CA 52.654 52.654 52.926 -0.272 RESID 41 (L): CB 45.122 45.122 45.725 -0.603 RESID 41 (L): H 8.836 8.836 8.875 -0.039 RESID 42 (D): N 119.247 119.247 124.894 -5.647 RESID 42 (D): HA 4.858 4.858 4.641 0.217 RESID 42 (D): C 176.128 176.128 175.501 0.627 RESID 42 (D): CA 53.328 53.328 55.153 -1.825 RESID 42 (D): CB 41.408 41.408 41.379 0.029 RESID 42 (D): H 8.725 8.725 8.679 0.046 RESID 43 (S): N 123.344 123.344 120.167 3.177 RESID 43 (S): HA 4.178 4.178 4.410 -0.232 RESID 43 (S): C 176.291 176.291 175.624 0.667 RESID 43 (S): CA 60.431 60.431 59.189 1.242 RESID 43 (S): CB 64.943 64.943 63.836 1.107 RESID 43 (S): H 8.462 8.462 8.524 -0.062 RESID 44 (G): N 112.184 112.184 109.109 3.075 RESID 44 (G): C 174.525 174.525 174.362 0.163 RESID 44 (G): CA 45.368 45.368 44.768 0.600 RESID 44 (G): H 9.230 9.230 8.603 0.627 RESID 45 (N): N 119.774 119.774 118.895 0.879 RESID 45 (N): HA 4.681 4.681 4.555 0.126 RESID 45 (N): C 174.866 174.866 174.689 0.177 RESID 45 (N): CA 52.807 52.807 54.008 -1.201 RESID 45 (N): CB 39.241 39.241 39.078 0.164 RESID 45 (N): H 8.486 8.486 8.037 0.449 RESID 46 (D): N 120.223 120.223 120.062 0.161 RESID 46 (D): HA 4.367 4.367 4.521 -0.154 RESID 46 (D): C 177.272 177.272 176.460 0.812 RESID 46 (D): CA 54.869 54.869 55.376 -0.507 RESID 46 (D): CB 42.461 42.461 40.228 2.233 RESID 46 (D): H 8.387 8.387 8.655 -0.268 RESID 47 (A): N 126.587 126.587 129.313 -2.726 RESID 47 (A): HA 3.741 3.741 4.235 -0.494 RESID 47 (A): C 177.980 177.980 178.720 -0.740 RESID 47 (A): CA 53.866 53.866 54.156 -0.290 RESID 47 (A): CB 16.554 16.554 19.191 -2.637 RESID 47 (A): H 8.747 8.747 8.571 0.176 RESID 48 (S): N 115.463 115.463 114.372 1.091 RESID 48 (S): HA 4.203 4.203 4.377 -0.174 RESID 48 (S): CA 61.994 61.994 61.753 0.241 RESID 48 (S): H 8.973 8.973 8.568 0.405 RESID 49 (S): C 176.587 176.587 176.337 0.250 RESID 49 (S): CA 62.279 62.279 61.301 0.978 RESID 50 (A): N 125.775 125.775 125.223 0.552 RESID 50 (A): HA 4.076 4.076 4.271 -0.195 RESID 50 (A): C 179.125 179.125 180.265 -1.140 RESID 50 (A): CA 54.822 54.822 54.632 0.190 RESID 50 (A): CB 18.834 18.834 18.489 0.345 RESID 50 (A): H 7.620 7.620 7.226 0.394 RESID 51 (Y): N 117.562 117.562 119.114 -1.552 RESID 51 (Y): HA 4.275 4.275 4.181 0.094 RESID 51 (Y): C 179.622 179.622 178.365 1.257 RESID 51 (Y): CA 60.966 60.966 62.097 -1.131 RESID 51 (Y): CB 36.803 36.803 38.045 -1.242 RESID 51 (Y): H 7.397 7.397 8.512 -1.115 RESID 52 (K): N 121.441 121.441 120.187 1.254 RESID 52 (K): HA 4.103 4.103 4.091 0.012 RESID 52 (K): C 179.041 179.041 179.192 -0.151 RESID 52 (K): CA 59.827 59.827 59.725 0.102 RESID 52 (K): H 8.332 8.332 8.639 -0.307 RESID 53 (L): N 122.286 122.286 120.160 2.126 RESID 53 (L): HA 4.376 4.376 4.420 -0.044 RESID 53 (L): C 178.373 178.373 178.704 -0.331 RESID 53 (L): CA 57.863 57.863 57.689 0.174 RESID 53 (L): CB 41.288 41.288 41.253 0.035 RESID 53 (L): H 7.671 7.671 8.301 -0.630 RESID 54 (G): N 127.824 127.824 107.469 20.355 RESID 54 (G): C 174.865 174.865 176.043 -1.178 RESID 54 (G): CA 47.971 47.971 47.627 0.344 RESID 54 (G): H 9.020 9.020 8.585 0.435 RESID 55 (T): N 117.961 117.961 119.316 -1.355 RESID 55 (T): HA 4.445 4.445 4.224 0.221 RESID 55 (T): C 175.188 175.188 176.098 -0.910 RESID 55 (T): CA 67.593 67.593 67.954 -0.361 RESID 55 (T): H 8.123 8.123 8.658 -0.535 RESID 56 (Y): N 122.294 122.294 123.416 -1.122 RESID 56 (Y): HA 4.346 4.346 4.206 0.140 RESID 56 (Y): C 177.909 177.909 176.864 1.045 RESID 56 (Y): CA 61.147 61.147 59.802 1.345 RESID 56 (Y): CB 37.981 37.981 38.006 -0.025 RESID 56 (Y): H 7.697 7.697 8.115 -0.418 RESID 57 (L): N 118.703 118.703 118.306 0.397 RESID 57 (L): HA 3.914 3.914 3.819 0.095 RESID 57 (L): C 180.087 180.087 178.871 1.216 RESID 57 (L): CA 57.780 57.780 57.653 0.127 RESID 57 (L): CB 42.026 42.026 42.034 -0.008 RESID 57 (L): H 8.909 8.909 7.920 0.989 RESID 58 (Y): N 120.667 120.667 116.748 3.919 RESID 58 (Y): HA 4.209 4.209 4.327 -0.118 RESID 58 (Y): C 177.511 177.511 176.376 1.135 RESID 58 (Y): CA 61.641 61.641 60.567 1.074 RESID 58 (Y): H 8.971 8.971 8.239 0.732 RESID 59 (Q): N 119.344 119.344 118.827 0.517 RESID 59 (Q): HA 4.668 4.668 4.656 0.012 RESID 59 (Q): C 179.270 179.270 174.380 4.890 RESID 59 (Q): H 8.378 8.378 7.965 0.413 RESID 67 (F): HA 4.852 4.852 4.222 0.630 RESID 67 (F): C 175.889 175.889 176.433 -0.544 RESID 67 (F): CA 55.576 55.576 59.945 -4.369 RESID 67 (F): CB 42.444 42.444 39.563 2.881 RESID 68 (N): N 120.775 120.775 117.906 2.869 RESID 68 (N): C 175.338 175.338 174.775 0.563 RESID 68 (N): CA 55.092 55.092 53.773 1.319 RESID 68 (N): CB 40.006 40.006 39.267 0.739 RESID 68 (N): H 9.560 9.560 8.321 1.239 RESID 69 (T): N 127.914 127.914 118.211 9.703 RESID 69 (T): HA 4.732 4.732 4.262 0.470 RESID 69 (T): C 173.530 173.530 176.231 -2.701 RESID 69 (T): CA 58.877 58.877 61.702 -2.825 RESID 69 (T): CB 73.620 73.620 69.798 3.822 RESID 69 (T): H 7.237 7.237 8.188 -0.951 RESID 70 (L): N 122.013 122.013 130.386 -8.373 RESID 70 (L): HA 3.005 3.005 4.399 -1.394 RESID 70 (L): C 178.252 178.252 177.401 0.851 RESID 70 (L): CA 56.721 56.721 56.784 -0.063 RESID 70 (L): CB 41.199 41.199 41.945 -0.746 RESID 70 (L): H 8.614 8.614 8.836 -0.222 RESID 71 (T): N 114.041 114.041 116.017 -1.976 RESID 71 (T): HA 3.620 3.620 3.935 -0.315 RESID 71 (T): C 175.400 175.400 176.797 -1.397 RESID 71 (T): CA 66.405 66.405 66.621 -0.215 RESID 71 (T): CB 68.517 68.517 67.902 0.615 RESID 71 (T): H 7.694 7.694 7.934 -0.240 RESID 72 (E): N 120.141 120.141 120.961 -0.820 RESID 72 (E): HA 3.997 3.997 4.039 -0.042 RESID 72 (E): C 178.982 178.982 178.205 0.777 RESID 72 (E): CA 59.250 59.250 59.191 0.059 RESID 72 (E): CB 30.907 30.907 29.053 1.854 RESID 72 (E): H 7.514 7.514 7.502 0.012 RESID 73 (A): N 123.400 123.400 122.160 1.240 RESID 73 (A): HA 2.167 2.167 3.302 -1.135 RESID 73 (A): C 178.959 178.959 179.222 -0.263 RESID 73 (A): CA 54.323 54.323 55.099 -0.776 RESID 73 (A): CB 17.561 17.561 17.907 -0.346 RESID 73 (A): H 6.788 6.788 7.424 -0.636 RESID 74 (R): N 116.272 116.272 119.063 -2.791 RESID 74 (R): HA 3.887 3.887 4.187 -0.300 RESID 74 (R): C 179.230 179.230 178.095 1.135 RESID 74 (R): CA 60.442 60.442 58.983 1.459 RESID 74 (R): CB 29.878 29.878 29.914 -0.036 RESID 74 (R): H 8.145 8.145 8.526 -0.381 RESID 75 (D): N 120.487 120.487 119.519 0.968 RESID 75 (D): HA 4.446 4.446 4.480 -0.034 RESID 75 (D): C 178.040 178.040 177.959 0.081 RESID 75 (D): CA 57.166 57.166 57.060 0.106 RESID 75 (D): CB 39.687 39.687 40.759 -1.072 RESID 75 (D): H 8.594 8.594 7.983 0.611 RESID 76 (A): N 122.773 122.773 123.103 -0.330 RESID 76 (A): HA 4.345 4.345 4.123 0.222 RESID 76 (A): C 181.221 181.221 179.644 1.577 RESID 76 (A): CA 55.245 55.245 55.332 -0.087 RESID 76 (A): CB 18.316 18.316 18.826 -0.510 RESID 76 (A): H 7.668 7.668 7.891 -0.223 RESID 77 (I): N 120.254 120.254 115.434 4.820 RESID 77 (I): HA 3.632 3.632 3.820 -0.188 RESID 77 (I): C 176.567 176.567 177.415 -0.848 RESID 77 (I): CA 66.365 66.365 64.372 1.993 RESID 77 (I): CB 37.947 37.947 36.937 1.010 RESID 77 (I): H 7.724 7.724 8.305 -0.581 RESID 78 (K): N 122.773 122.773 121.857 0.916 RESID 78 (K): HA 4.265 4.265 3.941 0.324 RESID 78 (K): C 178.382 178.382 178.498 -0.116 RESID 78 (K): CA 60.442 60.442 60.128 0.314 RESID 78 (K): CB 33.021 33.021 32.307 0.714 RESID 78 (K): H 8.465 8.465 8.444 0.021 RESID 79 (D): N 118.165 118.165 119.294 -1.129 RESID 79 (D): HA 4.353 4.353 4.529 -0.176 RESID 79 (D): C 179.289 179.289 178.197 1.092 RESID 79 (D): CA 57.245 57.245 56.938 0.307 RESID 79 (D): H 8.541 8.541 8.104 0.437 RESID 80 (A): N 122.362 122.362 123.081 -0.719 RESID 80 (A): HA 4.340 4.340 4.154 0.186 RESID 80 (A): C 179.265 179.265 179.846 -0.581 RESID 80 (A): CA 54.979 54.979 55.575 -0.596 RESID 80 (A): CB 18.254 18.254 18.666 -0.412 RESID 80 (A): H 7.727 7.727 8.380 -0.653 RESID 81 (Y): N 118.882 118.882 118.299 0.583 RESID 81 (Y): HA 4.115 4.115 4.214 -0.099 RESID 81 (Y): C 178.146 178.146 178.647 -0.501 RESID 81 (Y): CA 61.635 61.635 60.536 1.099 RESID 81 (Y): CB 38.115 38.115 38.048 0.067 RESID 81 (Y): H 9.037 9.037 8.983 0.054 RESID 82 (E): N 116.630 116.630 117.969 -1.339 RESID 82 (E): HA 3.816 3.816 4.154 -0.338 RESID 82 (E): C 178.664 178.664 178.487 0.177 RESID 82 (E): CA 59.304 59.304 58.694 0.610 RESID 82 (E): CB 28.848 28.848 29.374 -0.526 RESID 82 (E): H 8.854 8.854 8.205 0.649 RESID 83 (S): N 114.004 114.004 114.387 -0.383 RESID 83 (S): HA 4.164 4.164 4.204 -0.040 RESID 83 (S): C 174.387 174.387 175.696 -1.309 RESID 83 (S): CA 61.038 61.038 61.470 -0.432 RESID 83 (S): CB 63.152 63.152 63.761 -0.609 RESID 83 (S): H 7.573 7.573 8.250 -0.677 RESID 84 (Y): N 117.323 117.323 117.366 -0.043 RESID 84 (Y): HA 4.595 4.595 4.705 -0.110 RESID 84 (Y): C 174.434 174.434 175.307 -0.873 RESID 84 (Y): CA 58.871 58.871 56.955 1.916 RESID 84 (Y): CB 41.746 41.746 39.221 2.525 RESID 84 (Y): H 7.319 7.319 8.259 -0.940 RESID 85 (C): N 118.762 118.762 119.622 -0.860 RESID 85 (C): HA 3.940 3.940 4.330 -0.390 RESID 85 (C): C 176.178 176.178 176.367 -0.189 RESID 85 (C): CA 58.817 58.817 62.028 -3.211 RESID 85 (C): CB 26.042 26.042 28.449 -2.407 RESID 85 (C): H 7.670 7.670 8.125 -0.455 RESID 86 (G): N 113.730 113.730 115.979 -2.249 RESID 86 (G): C 174.587 174.587 173.785 0.802 RESID 86 (G): CA 45.214 45.214 44.912 0.302 RESID 86 (G): H 10.799 10.799 8.487 2.312 RESID 87 (I): N 122.743 122.743 124.056 -1.313 RESID 87 (I): HA 4.291 4.291 4.397 -0.106 RESID 87 (I): C 174.340 174.340 174.736 -0.396 RESID 87 (I): CA 60.968 60.968 60.619 0.349 RESID 87 (I): CB 35.512 35.512 37.959 -2.447 RESID 87 (I): H 8.023 8.023 8.168 -0.145 RESID 88 (D): N 125.059 125.059 127.575 -2.516 RESID 88 (D): HA 4.750 4.750 4.776 -0.026 RESID 88 (D): C 175.895 175.895 175.135 0.760 RESID 88 (D): CA 54.319 54.319 54.796 -0.477 RESID 88 (D): CB 41.692 41.692 42.173 -0.481 RESID 88 (D): H 8.127 8.127 8.844 -0.717 RESID 89 (D): N 117.971 117.971 119.126 -1.155 RESID 89 (D): HA 4.822 4.822 4.776 0.046 RESID 89 (D): C 174.069 174.069 175.290 -1.221 RESID 89 (D): CA 52.369 52.369 53.450 -1.081 RESID 89 (D): CB 43.625 43.625 44.281 -0.655 RESID 89 (D): H 7.617 7.617 7.897 -0.280 RESID 90 (C): N 126.238 126.238 120.824 5.414 RESID 90 (C): C 175.636 175.636 175.753 -0.117 RESID 90 (C): CA 56.215 56.215 56.032 0.183 RESID 90 (C): H 8.936 8.936 8.847 0.089 RESID 91 (P): HA 4.460 4.460 4.335 0.125 RESID 91 (P): C 178.629 178.629 178.362 0.267 RESID 91 (P): CA 64.614 64.614 65.369 -0.755 RESID 91 (P): CB 32.208 32.208 32.073 0.135 RESID 92 (Q): N 119.363 119.363 119.164 0.199 RESID 92 (Q): HA 4.060 4.060 4.290 -0.230 RESID 92 (Q): C 178.181 178.181 178.176 0.005 RESID 92 (Q): CA 57.837 57.837 58.809 -0.972 RESID 92 (Q): CB 28.252 28.252 28.201 0.051 RESID 92 (Q): H 8.253 8.253 8.584 -0.331 RESID 93 (C): N 124.725 124.725 118.348 6.377 RESID 93 (C): HA 4.269 4.269 4.140 0.129 RESID 93 (C): C 177.180 177.180 176.539 0.641 RESID 93 (C): CA 64.366 64.366 60.733 3.633 RESID 93 (C): CB 30.379 30.379 26.063 4.316 RESID 93 (C): H 8.581 8.581 8.451 0.130 RESID 94 (S): N 113.467 113.467 114.775 -1.308 RESID 94 (S): HA 4.277 4.277 4.399 -0.122 RESID 94 (S): C 174.481 174.481 175.535 -1.054 RESID 94 (S): CA 59.432 59.432 60.704 -1.272 RESID 94 (S): CB 63.217 63.217 63.474 -0.257 RESID 94 (S): H 7.753 7.753 7.776 -0.023 RESID 95 (K): N 121.369 121.369 120.829 0.540 RESID 95 (K): HA 4.211 4.211 4.291 -0.080 RESID 95 (K): C 176.237 176.237 176.946 -0.709 RESID 95 (K): CA 56.622 56.622 56.228 0.394 RESID 95 (K): CB 32.756 32.756 33.188 -0.432 RESID 95 (K): H 7.520 7.520 7.750 -0.230 RESID 96 (Y): N 121.000 121.000 119.492 1.508 RESID 96 (Y): HA 4.559 4.559 4.528 0.031 RESID 96 (Y): C 175.577 175.577 174.853 0.724 RESID 96 (Y): CA 58.039 58.039 56.309 1.730 RESID 96 (Y): CB 38.694 38.694 38.749 -0.055 RESID 96 (Y): H 8.005 8.005 7.943 0.062 RESID 97 (I): N 123.003 123.003 120.432 2.571 RESID 97 (I): HA 4.120 4.120 3.966 0.154 RESID 97 (I): C 175.194 175.194 174.071 1.123 RESID 97 (I): CA 60.929 60.929 59.721 1.208 RESID 97 (I): CB 39.044 39.044 41.201 -2.157 RESID 97 (I): H 7.832 7.832 7.785 0.047 RESID 98 (D): N 125.070 125.070 127.895 -2.825 RESID 98 (D): HA 4.627 4.627 4.353 0.274 RESID 98 (D): C 174.976 174.976 175.314 -0.338 RESID 98 (D): CA 54.184 54.184 53.584 0.600 RESID 98 (D): CB 41.502 41.502 40.880 0.622 RESID 98 (D): H 8.245 8.245 8.174 0.071 N HA C CA CB H RESID 17 (E): -0.209 0.138 ----- ----- ----- 0.011 RESID 18 (Q): 0.803 -0.072 ----- ----- ----- 0.903 RESID 19 (W): 0.822 -0.180 2.518 1.293 0.541 0.303 RESID 20 (A): 1.666 0.092 1.002 1.117 0.417 1.272 RESID 21 (M): -0.198 0.565 0.133 -1.952 -2.042 0.680 RESID 22 (Q): 0.312 0.241 2.043 -0.570 -0.148 0.844 RESID 23 (T): 2.274 -0.251 1.011 1.592 -0.882 0.263 RESID 24 (L): 3.737 -0.128 -1.260 0.518 -0.302 0.249 RESID 25 (M): 1.661 0.297 3.290 -2.739 -0.646 0.236 RESID 26 (G): 3.122 ----- -1.032 0.501 ----- 1.025 RESID 27 (S): -5.333 0.220 0.425 -1.084 0.897 -0.432 RESID 28 (G): 2.443 ----- -0.638 -0.266 ----- -0.362 RESID 29 (V): 1.534 0.864 1.434 1.190 0.366 0.196 RESID 30 (L): -0.051 0.936 -0.514 -1.020 -0.643 -0.084 RESID 31 (A): 1.188 -0.147 -0.314 -0.056 0.803 0.559 RESID 32 (R): -1.994 0.591 2.795 0.243 0.877 0.079 RESID 33 (C): 1.567 -0.212 -0.977 1.120 -1.565 -0.402 RESID 34 (R): -0.043 -0.096 0.157 0.333 0.569 0.005 RESID 35 (I): 3.469 -0.135 1.266 0.597 0.835 1.342 RESID 36 (H): 6.985 -0.268 ----- ----- 1.484 0.646 RESID 37 (N): -1.577 -0.257 -1.532 2.129 0.408 -0.315 RESID 38 (D): -5.845 -0.213 1.129 -0.443 -0.274 0.521 RESID 39 (V): 7.029 -0.150 -0.045 2.659 -2.902 1.055 RESID 40 (I): 4.947 -0.446 0.671 2.018 -2.342 0.368 RESID 41 (L): -3.194 0.068 0.715 -0.272 -0.603 -0.039 RESID 42 (D): -5.647 0.217 0.627 -1.825 0.029 0.046 RESID 43 (S): 3.177 -0.232 0.667 1.242 1.107 -0.062 RESID 44 (G): 3.075 ----- 0.163 0.600 ----- 0.627 RESID 45 (N): 0.879 0.126 0.177 -1.201 0.164 0.449 RESID 46 (D): 0.161 -0.154 0.812 -0.507 2.233 -0.268 RESID 47 (A): -2.726 -0.494 -0.740 -0.290 -2.637 0.176 RESID 48 (S): 1.091 -0.174 ----- 0.241 ----- 0.405 RESID 49 (S): ----- ----- 0.250 0.978 ----- ----- RESID 50 (A): 0.552 -0.195 -1.140 0.190 0.345 0.394 RESID 51 (Y): -1.552 0.094 1.257 -1.131 -1.242 -1.115 RESID 52 (K): 1.254 0.012 -0.151 0.102 ----- -0.307 RESID 53 (L): 2.126 -0.044 -0.331 0.174 0.035 -0.630 RESID 54 (G): 20.355 ----- -1.178 0.344 ----- 0.435 RESID 55 (T): -1.355 0.221 -0.910 -0.361 ----- -0.535 RESID 56 (Y): -1.122 0.140 1.045 1.345 -0.025 -0.418 RESID 57 (L): 0.397 0.095 1.216 0.127 -0.008 0.989 RESID 58 (Y): 3.919 -0.118 1.135 1.074 ----- 0.732 RESID 59 (Q): 0.517 0.012 4.890 ----- ----- 0.413 RESID 67 (F): ----- 0.630 -0.544 -4.369 2.881 ----- RESID 68 (N): 2.869 ----- 0.563 1.319 0.739 1.239 RESID 69 (T): 9.703 0.470 -2.701 -2.825 3.822 -0.951 RESID 70 (L): -8.373 -1.394 0.851 -0.063 -0.746 -0.222 RESID 71 (T): -1.976 -0.315 -1.397 -0.215 0.615 -0.240 RESID 72 (E): -0.820 -0.042 0.777 0.059 1.854 0.012 RESID 73 (A): 1.240 -1.135 -0.263 -0.776 -0.346 -0.636 RESID 74 (R): -2.791 -0.300 1.135 1.459 -0.036 -0.381 RESID 75 (D): 0.968 -0.034 0.081 0.106 -1.072 0.611 RESID 76 (A): -0.330 0.222 1.577 -0.087 -0.510 -0.223 RESID 77 (I): 4.820 -0.188 -0.848 1.993 1.010 -0.581 RESID 78 (K): 0.916 0.324 -0.116 0.314 0.714 0.021 RESID 79 (D): -1.129 -0.176 1.092 0.307 ----- 0.437 RESID 80 (A): -0.719 0.186 -0.581 -0.596 -0.412 -0.653 RESID 81 (Y): 0.583 -0.099 -0.501 1.099 0.067 0.054 RESID 82 (E): -1.339 -0.338 0.177 0.610 -0.526 0.649 RESID 83 (S): -0.383 -0.040 -1.309 -0.432 -0.609 -0.677 RESID 84 (Y): -0.043 -0.110 -0.873 1.916 2.525 -0.940 RESID 85 (C): -0.860 -0.390 -0.189 -3.211 -2.407 -0.455 RESID 86 (G): -2.249 ----- 0.802 0.302 ----- 2.312 RESID 87 (I): -1.313 -0.106 -0.396 0.349 -2.447 -0.145 RESID 88 (D): -2.516 -0.026 0.760 -0.477 -0.481 -0.717 RESID 89 (D): -1.155 0.046 -1.221 -1.081 -0.655 -0.280 RESID 90 (C): 5.414 ----- -0.117 0.183 ----- 0.089 RESID 91 (P): ----- 0.125 0.267 -0.755 0.135 ----- RESID 92 (Q): 0.199 -0.230 0.005 -0.972 0.051 -0.331 RESID 93 (C): 6.377 0.129 0.641 3.633 4.316 0.130 RESID 94 (S): -1.308 -0.122 -1.054 -1.272 -0.257 -0.023 RESID 95 (K): 0.540 -0.080 -0.709 0.394 -0.432 -0.230 RESID 96 (Y): 1.508 0.031 0.724 1.730 -0.055 0.062 RESID 97 (I): 2.571 0.154 1.123 1.208 -2.157 0.047 RESID 98 (D): -2.825 0.274 -0.338 0.600 0.622 0.071 DATA CS_STAT_INFO N RMS: 3.881 ppm Count: 72 Average Difference: -0.803 +/- 3.824 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 78 Average Difference: -0.013 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 71 Average Difference: -0.246 +/- 1.206 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 71 Average Difference: -0.119 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 60 Average Difference: -0.017 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 72 Average Difference: -0.115 +/- 0.609 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.239 0.091 RESID 17 (E): N 119.126 119.126 120.286 -1.160 RESID 17 (E): HA 4.329 4.329 4.265 0.064 RESID 17 (E): H 8.422 8.422 8.833 -0.411 RESID 18 (Q): N 120.450 120.450 119.281 1.169 RESID 18 (Q): HA 4.081 4.081 4.205 -0.124 RESID 18 (Q): H 8.729 8.729 8.527 0.202 RESID 19 (W): N 121.902 121.902 121.570 0.332 RESID 19 (W): HA 4.125 4.125 4.299 -0.174 RESID 19 (W): C 179.400 179.400 178.518 0.882 RESID 19 (W): CA 62.361 62.361 60.863 1.498 RESID 19 (W): CB 29.938 29.938 29.189 0.750 RESID 19 (W): H 8.561 8.561 8.576 -0.015 RESID 20 (A): N 122.759 122.759 122.467 0.292 RESID 20 (A): HA 3.815 3.815 3.625 0.190 RESID 20 (A): C 180.433 180.433 178.275 2.158 RESID 20 (A): CA 55.619 55.619 54.653 0.966 RESID 20 (A): CB 18.474 18.474 18.082 0.392 RESID 20 (A): H 8.828 8.828 7.886 0.942 RESID 21 (M): N 117.474 117.474 117.504 -0.030 RESID 21 (M): HA 4.479 4.479 4.052 0.427 RESID 21 (M): C 178.744 178.744 177.549 1.195 RESID 21 (M): CA 56.778 56.778 57.366 -0.588 RESID 21 (M): CB 29.956 29.956 32.181 -2.225 RESID 21 (M): H 8.702 8.702 7.529 1.173 RESID 22 (Q): N 119.738 119.738 120.152 -0.414 RESID 22 (Q): HA 4.025 4.025 3.688 0.337 RESID 22 (Q): C 180.104 180.104 177.760 2.344 RESID 22 (Q): CA 58.872 58.872 59.680 -0.808 RESID 22 (Q): CB 27.880 27.880 27.969 -0.089 RESID 22 (Q): H 8.531 8.531 7.625 0.906 RESID 23 (T): N 117.049 117.049 115.988 1.061 RESID 23 (T): HA 3.715 3.715 3.878 -0.163 RESID 23 (T): C 177.477 177.477 176.509 0.968 RESID 23 (T): CA 66.380 66.380 65.612 0.768 RESID 23 (T): CB 67.579 67.579 68.303 -0.724 RESID 23 (T): H 7.752 7.752 7.941 -0.189 RESID 24 (L): N 125.735 125.735 122.042 3.693 RESID 24 (L): HA 3.731 3.731 3.817 -0.086 RESID 24 (L): C 178.544 178.544 179.498 -0.954 RESID 24 (L): CA 58.882 58.882 58.165 0.717 RESID 24 (L): CB 41.550 41.550 41.767 -0.217 RESID 24 (L): H 7.886 7.886 7.463 0.423 RESID 25 (M): N 118.622 118.622 118.384 0.238 RESID 25 (M): HA 4.717 4.717 4.269 0.448 RESID 25 (M): C 181.465 181.465 178.406 3.059 RESID 25 (M): CA 55.604 55.604 58.529 -2.925 RESID 25 (M): CB 32.071 32.071 32.638 -0.567 RESID 25 (M): H 8.619 8.619 8.494 0.125 RESID 26 (G): N 110.755 110.755 107.488 3.267 RESID 26 (G): C 174.662 174.662 176.035 -1.373 RESID 26 (G): CA 46.788 46.788 46.877 -0.089 RESID 26 (G): H 8.953 8.953 8.469 0.484 RESID 27 (S): N 109.977 109.977 116.217 -6.240 RESID 27 (S): HA 4.422 4.422 4.261 0.161 RESID 27 (S): C 175.612 175.612 174.902 0.710 RESID 27 (S): CA 58.309 58.309 59.522 -1.213 RESID 27 (S): CB 64.423 64.423 63.411 1.012 RESID 27 (S): H 7.335 7.335 7.790 -0.455 RESID 28 (G): N 110.105 110.105 107.398 2.707 RESID 28 (G): C 174.029 174.029 174.887 -0.858 RESID 28 (G): CA 45.371 45.371 45.614 -0.243 RESID 28 (G): H 7.536 7.536 8.073 -0.537 RESID 29 (V): N 121.444 121.444 119.700 1.744 RESID 29 (V): HA 4.720 4.720 3.854 0.866 RESID 29 (V): C 177.149 177.149 175.467 1.682 RESID 29 (V): CA 66.474 66.474 65.317 1.157 RESID 29 (V): CB 32.694 32.694 32.539 0.155 RESID 29 (V): H 7.738 7.738 7.508 0.230 RESID 30 (L): N 115.594 115.594 115.527 0.067 RESID 30 (L): HA 5.349 5.349 4.312 1.037 RESID 30 (L): C 174.427 174.427 174.521 -0.094 RESID 30 (L): CA 52.231 52.231 53.145 -0.914 RESID 30 (L): CB 43.525 43.525 44.649 -1.124 RESID 30 (L): H 7.090 7.090 7.194 -0.104 RESID 31 (A): N 122.020 122.020 121.141 0.879 RESID 31 (A): HA 4.539 4.539 4.720 -0.181 RESID 31 (A): C 175.130 175.130 175.474 -0.344 RESID 31 (A): CA 50.963 50.963 51.033 -0.070 RESID 31 (A): CB 22.314 22.314 20.939 1.375 RESID 31 (A): H 8.981 8.981 8.372 0.609 RESID 32 (R): N 118.606 118.606 120.333 -1.727 RESID 32 (R): HA 5.342 5.342 4.612 0.730 RESID 32 (R): C 178.051 178.051 174.899 3.152 RESID 32 (R): CA 54.543 54.543 54.163 0.380 RESID 32 (R): CB 31.485 31.485 32.524 -1.039 RESID 32 (R): H 8.223 8.223 8.143 0.080 RESID 33 (C): N 125.750 125.750 121.468 4.282 RESID 33 (C): HA 4.117 4.117 4.563 -0.446 RESID 33 (C): C 175.978 175.978 175.581 0.397 RESID 33 (C): CA 60.620 60.620 58.844 1.776 RESID 33 (C): CB 27.213 27.213 29.734 -2.521 RESID 33 (C): H 8.314 8.314 8.463 -0.149 RESID 34 (R): N 128.053 128.053 125.395 2.658 RESID 34 (R): HA 3.926 3.926 4.187 -0.261 RESID 34 (R): C 176.565 176.565 177.062 -0.497 RESID 34 (R): CA 58.719 58.719 57.854 0.865 RESID 34 (R): CB 30.159 30.159 30.022 0.137 RESID 34 (R): H 8.578 8.578 8.657 -0.079 RESID 35 (I): N 122.502 122.502 116.085 6.417 RESID 35 (I): HA 3.843 3.843 3.942 -0.099 RESID 35 (I): C 176.028 176.028 175.083 0.945 RESID 35 (I): CA 62.035 62.035 60.706 1.329 RESID 35 (I): CB 39.125 39.125 38.879 0.246 RESID 35 (I): H 8.932 8.932 7.093 1.839 RESID 36 (H): N 121.974 121.974 118.196 3.778 RESID 36 (H): HA 4.569 4.569 4.874 -0.305 RESID 36 (H): CB 31.187 31.187 29.747 1.440 RESID 36 (H): H 8.078 8.078 6.988 1.090 RESID 37 (N): N 119.433 119.433 120.325 -0.892 RESID 37 (N): HA 4.399 4.399 4.613 -0.214 RESID 37 (N): C 173.906 173.906 174.972 -1.066 RESID 37 (N): CA 56.407 56.407 53.706 2.701 RESID 37 (N): CB 39.331 39.331 39.716 -0.385 RESID 37 (N): H 8.386 8.386 8.582 -0.196 RESID 38 (D): N 112.673 112.673 116.107 -3.434 RESID 38 (D): HA 4.385 4.385 4.852 -0.467 RESID 38 (D): C 175.841 175.841 174.784 1.057 RESID 38 (D): CA 53.983 53.983 53.345 0.638 RESID 38 (D): CB 40.263 40.263 40.407 -0.145 RESID 38 (D): H 8.880 8.880 8.353 0.527 RESID 39 (V): N 124.385 124.385 119.155 5.230 RESID 39 (V): HA 3.944 3.944 4.070 -0.126 RESID 39 (V): C 173.731 173.731 174.553 -0.822 RESID 39 (V): CA 63.514 63.514 61.014 2.500 RESID 39 (V): CB 32.408 32.408 35.021 -2.613 RESID 39 (V): H 8.253 8.253 7.196 1.057 RESID 40 (I): N 128.130 128.130 125.441 2.689 RESID 40 (I): HA 4.222 4.222 4.207 0.015 RESID 40 (I): C 174.090 174.090 173.968 0.122 RESID 40 (I): CA 60.635 60.635 59.648 0.987 RESID 40 (I): CB 38.281 38.281 39.597 -1.316 RESID 40 (I): H 7.836 7.836 7.775 0.061 RESID 41 (L): N 124.924 124.924 127.238 -2.314 RESID 41 (L): HA 4.884 4.884 4.974 -0.090 RESID 41 (L): C 175.989 175.989 175.781 0.208 RESID 41 (L): CA 52.654 52.654 52.570 0.084 RESID 41 (L): CB 45.122 45.122 44.934 0.188 RESID 41 (L): H 8.836 8.836 8.617 0.219 RESID 42 (D): N 119.247 119.247 119.255 -0.008 RESID 42 (D): HA 4.858 4.858 4.707 0.151 RESID 42 (D): C 176.128 176.128 176.233 -0.105 RESID 42 (D): CA 53.328 53.328 53.728 -0.400 RESID 42 (D): CB 41.408 41.408 41.278 0.130 RESID 42 (D): H 8.725 8.725 8.803 -0.077 RESID 43 (S): N 123.344 123.344 120.853 2.491 RESID 43 (S): HA 4.178 4.178 4.460 -0.282 RESID 43 (S): C 176.291 176.291 175.330 0.961 RESID 43 (S): CA 60.431 60.431 59.334 1.097 RESID 43 (S): CB 64.943 64.943 64.261 0.682 RESID 43 (S): H 8.462 8.462 8.640 -0.178 RESID 44 (G): N 112.184 112.184 109.588 2.596 RESID 44 (G): C 174.525 174.525 173.973 0.552 RESID 44 (G): CA 45.368 45.368 44.909 0.459 RESID 44 (G): H 9.230 9.230 8.770 0.460 RESID 45 (N): N 119.774 119.774 118.075 1.699 RESID 45 (N): HA 4.681 4.681 4.863 -0.182 RESID 45 (N): C 174.866 174.866 174.472 0.394 RESID 45 (N): CA 52.807 52.807 52.406 0.402 RESID 45 (N): CB 39.241 39.241 39.693 -0.452 RESID 45 (N): H 8.486 8.486 7.977 0.509 RESID 46 (D): N 120.223 120.223 118.893 1.330 RESID 46 (D): HA 4.367 4.367 4.541 -0.174 RESID 46 (D): C 177.272 177.272 176.233 1.039 RESID 46 (D): CA 54.869 54.869 54.556 0.313 RESID 46 (D): CB 42.461 42.461 39.991 2.470 RESID 46 (D): H 8.387 8.387 8.656 -0.269 RESID 47 (A): N 126.587 126.587 128.285 -1.698 RESID 47 (A): HA 3.741 3.741 4.104 -0.363 RESID 47 (A): C 177.980 177.980 179.333 -1.353 RESID 47 (A): CA 53.866 53.866 54.254 -0.388 RESID 47 (A): CB 16.554 16.554 18.771 -2.217 RESID 47 (A): H 8.747 8.747 8.688 0.059 RESID 48 (S): N 115.463 115.463 114.006 1.457 RESID 48 (S): HA 4.203 4.203 4.440 -0.237 RESID 48 (S): CA 61.994 61.994 61.519 0.475 RESID 48 (S): H 8.973 8.973 8.538 0.435 RESID 49 (S): C 176.587 176.587 176.136 0.451 RESID 49 (S): CA 62.279 62.279 60.836 1.443 RESID 50 (A): N 125.775 125.775 124.786 0.989 RESID 50 (A): HA 4.076 4.076 4.167 -0.091 RESID 50 (A): C 179.125 179.125 179.932 -0.807 RESID 50 (A): CA 54.822 54.822 54.457 0.365 RESID 50 (A): CB 18.834 18.834 18.229 0.605 RESID 50 (A): H 7.620 7.620 7.848 -0.228 RESID 51 (Y): N 117.562 117.562 118.886 -1.324 RESID 51 (Y): HA 4.275 4.275 4.199 0.076 RESID 51 (Y): C 179.622 179.622 177.995 1.627 RESID 51 (Y): CA 60.966 60.966 61.711 -0.745 RESID 51 (Y): CB 36.803 36.803 38.071 -1.268 RESID 51 (Y): H 7.397 7.397 8.420 -1.023 RESID 52 (K): N 121.441 121.441 120.765 0.676 RESID 52 (K): HA 4.103 4.103 4.075 0.028 RESID 52 (K): C 179.041 179.041 179.060 -0.019 RESID 52 (K): CA 59.827 59.827 59.696 0.131 RESID 52 (K): H 8.332 8.332 8.491 -0.159 RESID 53 (L): N 122.286 122.286 120.470 1.816 RESID 53 (L): HA 4.376 4.376 4.334 0.042 RESID 53 (L): C 178.373 178.373 178.809 -0.436 RESID 53 (L): CA 57.863 57.863 57.498 0.365 RESID 53 (L): CB 41.288 41.288 41.122 0.166 RESID 53 (L): H 7.671 7.671 8.480 -0.809 RESID 54 (G): N 127.824 127.824 107.744 20.080 RESID 54 (G): C 174.865 174.865 176.209 -1.344 RESID 54 (G): CA 47.971 47.971 47.529 0.442 RESID 54 (G): H 9.020 9.020 8.578 0.442 RESID 55 (T): N 117.961 117.961 118.977 -1.016 RESID 55 (T): HA 4.445 4.445 4.353 0.092 RESID 55 (T): C 175.188 175.188 176.078 -0.890 RESID 55 (T): CA 67.593 67.593 66.989 0.604 RESID 55 (T): H 8.123 8.123 8.560 -0.437 RESID 56 (Y): N 122.294 122.294 123.711 -1.417 RESID 56 (Y): HA 4.346 4.346 4.158 0.188 RESID 56 (Y): C 177.909 177.909 177.078 0.831 RESID 56 (Y): CA 61.147 61.147 61.564 -0.417 RESID 56 (Y): CB 37.981 37.981 38.120 -0.139 RESID 56 (Y): H 7.697 7.697 8.222 -0.525 RESID 57 (L): N 118.703 118.703 118.977 -0.274 RESID 57 (L): HA 3.914 3.914 3.737 0.177 RESID 57 (L): C 180.087 180.087 178.403 1.684 RESID 57 (L): CA 57.780 57.780 57.892 -0.112 RESID 57 (L): CB 42.026 42.026 41.941 0.084 RESID 57 (L): H 8.909 8.909 8.026 0.883 RESID 58 (Y): N 120.667 120.667 118.515 2.152 RESID 58 (Y): HA 4.209 4.209 4.105 0.104 RESID 58 (Y): C 177.511 177.511 177.213 0.298 RESID 58 (Y): CA 61.641 61.641 60.860 0.781 RESID 58 (Y): H 8.971 8.971 8.282 0.689 RESID 59 (Q): N 119.344 119.344 117.833 1.511 RESID 59 (Q): HA 4.668 4.668 4.430 0.238 RESID 59 (Q): C 179.270 179.270 176.141 3.129 RESID 59 (Q): H 8.378 8.378 8.057 0.321 RESID 67 (F): HA 4.852 4.852 4.628 0.224 RESID 67 (F): C 175.889 175.889 176.651 -0.762 RESID 67 (F): CA 55.576 55.576 58.223 -2.647 RESID 67 (F): CB 42.444 42.444 39.762 2.682 RESID 68 (N): N 120.775 120.775 120.093 0.682 RESID 68 (N): C 175.338 175.338 174.577 0.761 RESID 68 (N): CA 55.092 55.092 53.754 1.339 RESID 68 (N): CB 40.006 40.006 38.288 1.718 RESID 68 (N): H 9.560 9.560 8.100 1.460 RESID 69 (T): N 127.914 127.914 113.165 14.749 RESID 69 (T): HA 4.732 4.732 4.371 0.361 RESID 69 (T): C 173.530 173.530 175.287 -1.757 RESID 69 (T): CA 58.877 58.877 60.865 -1.988 RESID 69 (T): CB 73.620 73.620 70.163 3.457 RESID 69 (T): H 7.237 7.237 7.939 -0.702 RESID 70 (L): N 122.013 122.013 128.853 -6.840 RESID 70 (L): HA 3.005 3.005 4.367 -1.362 RESID 70 (L): C 178.252 178.252 178.113 0.139 RESID 70 (L): CA 56.721 56.721 57.355 -0.634 RESID 70 (L): CB 41.199 41.199 41.597 -0.398 RESID 70 (L): H 8.614 8.614 8.939 -0.325 RESID 71 (T): N 114.041 114.041 114.525 -0.484 RESID 71 (T): HA 3.620 3.620 3.911 -0.291 RESID 71 (T): C 175.400 175.400 176.587 -1.187 RESID 71 (T): CA 66.405 66.405 66.903 -0.497 RESID 71 (T): CB 68.517 68.517 68.344 0.173 RESID 71 (T): H 7.694 7.694 8.113 -0.419 RESID 72 (E): N 120.141 120.141 120.967 -0.826 RESID 72 (E): HA 3.997 3.997 4.039 -0.042 RESID 72 (E): C 178.982 178.982 178.085 0.897 RESID 72 (E): CA 59.250 59.250 59.551 -0.301 RESID 72 (E): CB 30.907 30.907 29.171 1.736 RESID 72 (E): H 7.514 7.514 7.645 -0.131 RESID 73 (A): N 123.400 123.400 122.190 1.210 RESID 73 (A): HA 2.167 2.167 3.659 -1.492 RESID 73 (A): C 178.959 178.959 179.462 -0.503 RESID 73 (A): CA 54.323 54.323 55.141 -0.818 RESID 73 (A): CB 17.561 17.561 18.374 -0.813 RESID 73 (A): H 6.788 6.788 7.186 -0.398 RESID 74 (R): N 116.272 116.272 118.007 -1.735 RESID 74 (R): HA 3.887 3.887 4.328 -0.441 RESID 74 (R): C 179.230 179.230 178.093 1.137 RESID 74 (R): CA 60.442 60.442 59.106 1.336 RESID 74 (R): CB 29.878 29.878 29.485 0.393 RESID 74 (R): H 8.145 8.145 8.809 -0.664 RESID 75 (D): N 120.487 120.487 119.478 1.009 RESID 75 (D): HA 4.446 4.446 4.453 -0.007 RESID 75 (D): C 178.040 178.040 177.636 0.404 RESID 75 (D): CA 57.166 57.166 56.891 0.275 RESID 75 (D): CB 39.687 39.687 41.095 -1.408 RESID 75 (D): H 8.594 8.594 8.251 0.343 RESID 76 (A): N 122.773 122.773 123.167 -0.394 RESID 76 (A): HA 4.345 4.345 4.082 0.263 RESID 76 (A): C 181.221 181.221 179.523 1.698 RESID 76 (A): CA 55.245 55.245 55.249 -0.004 RESID 76 (A): CB 18.316 18.316 18.688 -0.372 RESID 76 (A): H 7.668 7.668 7.758 -0.090 RESID 77 (I): N 120.254 120.254 114.788 5.466 RESID 77 (I): HA 3.632 3.632 3.811 -0.179 RESID 77 (I): C 176.567 176.567 177.364 -0.797 RESID 77 (I): CA 66.365 66.365 63.891 2.474 RESID 77 (I): CB 37.947 37.947 37.194 0.753 RESID 77 (I): H 7.724 7.724 8.323 -0.599 RESID 78 (K): N 122.773 122.773 121.490 1.283 RESID 78 (K): HA 4.265 4.265 3.934 0.331 RESID 78 (K): C 178.382 178.382 178.433 -0.051 RESID 78 (K): CA 60.442 60.442 59.770 0.672 RESID 78 (K): CB 33.021 33.021 32.174 0.847 RESID 78 (K): H 8.465 8.465 8.059 0.406 RESID 79 (D): N 118.165 118.165 120.068 -1.903 RESID 79 (D): HA 4.353 4.353 4.467 -0.114 RESID 79 (D): C 179.289 179.289 177.951 1.338 RESID 79 (D): CA 57.245 57.245 56.842 0.403 RESID 79 (D): H 8.541 8.541 7.973 0.568 RESID 80 (A): N 122.362 122.362 122.696 -0.334 RESID 80 (A): HA 4.340 4.340 4.173 0.167 RESID 80 (A): C 179.265 179.265 180.202 -0.937 RESID 80 (A): CA 54.979 54.979 55.311 -0.332 RESID 80 (A): CB 18.254 18.254 18.535 -0.281 RESID 80 (A): H 7.727 7.727 8.099 -0.372 RESID 81 (Y): N 118.882 118.882 117.960 0.922 RESID 81 (Y): HA 4.115 4.115 4.199 -0.084 RESID 81 (Y): C 178.146 178.146 178.988 -0.842 RESID 81 (Y): CA 61.635 61.635 60.262 1.373 RESID 81 (Y): CB 38.115 38.115 37.850 0.265 RESID 81 (Y): H 9.037 9.037 8.932 0.105 RESID 82 (E): N 116.630 116.630 117.655 -1.025 RESID 82 (E): HA 3.816 3.816 4.208 -0.392 RESID 82 (E): C 178.664 178.664 178.583 0.081 RESID 82 (E): CA 59.304 59.304 58.784 0.520 RESID 82 (E): CB 28.848 28.848 29.377 -0.529 RESID 82 (E): H 8.854 8.854 8.038 0.816 RESID 83 (S): N 114.004 114.004 113.464 0.540 RESID 83 (S): HA 4.164 4.164 4.269 -0.105 RESID 83 (S): C 174.387 174.387 175.310 -0.923 RESID 83 (S): CA 61.038 61.038 60.605 0.433 RESID 83 (S): CB 63.152 63.152 63.650 -0.498 RESID 83 (S): H 7.573 7.573 8.186 -0.613 RESID 84 (Y): N 117.323 117.323 117.927 -0.604 RESID 84 (Y): HA 4.595 4.595 4.703 -0.108 RESID 84 (Y): C 174.434 174.434 175.151 -0.717 RESID 84 (Y): CA 58.871 58.871 57.291 1.580 RESID 84 (Y): CB 41.746 41.746 39.560 2.186 RESID 84 (Y): H 7.319 7.319 8.167 -0.848 RESID 85 (C): N 118.762 118.762 119.257 -0.495 RESID 85 (C): HA 3.940 3.940 4.090 -0.150 RESID 85 (C): C 176.178 176.178 176.092 0.086 RESID 85 (C): CA 58.817 58.817 62.134 -3.317 RESID 85 (C): CB 26.042 26.042 28.212 -2.170 RESID 85 (C): H 7.670 7.670 8.133 -0.463 RESID 86 (G): N 113.730 113.730 115.996 -2.266 RESID 86 (G): C 174.587 174.587 173.937 0.650 RESID 86 (G): CA 45.214 45.214 44.842 0.372 RESID 86 (G): H 10.799 10.799 8.845 1.954 RESID 87 (I): N 122.743 122.743 121.081 1.662 RESID 87 (I): HA 4.291 4.291 4.355 -0.064 RESID 87 (I): C 174.340 174.340 174.636 -0.296 RESID 87 (I): CA 60.968 60.968 60.117 0.851 RESID 87 (I): CB 35.512 35.512 38.324 -2.812 RESID 87 (I): H 8.023 8.023 7.468 0.555 RESID 88 (D): N 125.059 125.059 125.499 -0.440 RESID 88 (D): HA 4.750 4.750 4.822 -0.072 RESID 88 (D): C 175.895 175.895 175.500 0.395 RESID 88 (D): CA 54.319 54.319 56.346 -2.027 RESID 88 (D): CB 41.692 41.692 41.881 -0.189 RESID 88 (D): H 8.127 8.127 8.964 -0.837 RESID 89 (D): N 117.971 117.971 114.955 3.016 RESID 89 (D): HA 4.822 4.822 4.619 0.203 RESID 89 (D): C 174.069 174.069 174.294 -0.225 RESID 89 (D): CA 52.369 52.369 52.804 -0.435 RESID 89 (D): CB 43.625 43.625 43.182 0.443 RESID 89 (D): H 7.617 7.617 7.837 -0.220 RESID 90 (C): N 126.238 126.238 120.162 6.076 RESID 90 (C): C 175.636 175.636 175.252 0.384 RESID 90 (C): CA 56.215 56.215 56.560 -0.345 RESID 90 (C): H 8.936 8.936 8.411 0.525 RESID 91 (P): HA 4.460 4.460 4.219 0.241 RESID 91 (P): C 178.629 178.629 178.312 0.317 RESID 91 (P): CA 64.614 64.614 64.871 -0.257 RESID 91 (P): CB 32.208 32.208 32.182 0.026 RESID 92 (Q): N 119.363 119.363 118.461 0.902 RESID 92 (Q): HA 4.060 4.060 3.910 0.150 RESID 92 (Q): C 178.181 178.181 178.458 -0.277 RESID 92 (Q): CA 57.837 57.837 59.379 -1.542 RESID 92 (Q): CB 28.252 28.252 28.151 0.101 RESID 92 (Q): H 8.253 8.253 8.721 -0.468 RESID 93 (C): N 124.725 124.725 114.510 10.215 RESID 93 (C): HA 4.269 4.269 4.455 -0.186 RESID 93 (C): C 177.180 177.180 176.723 0.457 RESID 93 (C): CA 64.366 64.366 61.914 2.452 RESID 93 (C): CB 30.379 30.379 26.041 4.338 RESID 93 (C): H 8.581 8.581 8.204 0.377 RESID 94 (S): N 113.467 113.467 112.366 1.101 RESID 94 (S): HA 4.277 4.277 4.369 -0.092 RESID 94 (S): C 174.481 174.481 175.537 -1.056 RESID 94 (S): CA 59.432 59.432 60.472 -1.040 RESID 94 (S): CB 63.217 63.217 63.102 0.115 RESID 94 (S): H 7.753 7.753 7.761 -0.008 RESID 95 (K): N 121.369 121.369 119.393 1.976 RESID 95 (K): HA 4.211 4.211 4.154 0.057 RESID 95 (K): C 176.237 176.237 175.416 0.821 RESID 95 (K): CA 56.622 56.622 56.348 0.274 RESID 95 (K): CB 32.756 32.756 33.011 -0.256 RESID 95 (K): H 7.520 7.520 7.608 -0.088 RESID 96 (Y): N 121.000 121.000 116.930 4.070 RESID 96 (Y): HA 4.559 4.559 4.692 -0.133 RESID 96 (Y): C 175.577 175.577 174.744 0.833 RESID 96 (Y): CA 58.039 58.039 56.394 1.645 RESID 96 (Y): CB 38.694 38.694 40.630 -1.936 RESID 96 (Y): H 8.005 8.005 7.668 0.337 RESID 97 (I): N 123.003 123.003 120.406 2.597 RESID 97 (I): HA 4.120 4.120 4.008 0.112 RESID 97 (I): C 175.194 175.194 175.891 -0.697 RESID 97 (I): CA 60.929 60.929 61.869 -0.940 RESID 97 (I): CB 39.044 39.044 38.991 0.053 RESID 97 (I): H 7.832 7.832 8.290 -0.458 RESID 98 (D): N 125.070 125.070 127.220 -2.150 RESID 98 (D): HA 4.627 4.627 4.778 -0.151 RESID 98 (D): C 174.976 174.976 175.933 -0.957 RESID 98 (D): CA 54.184 54.184 52.883 1.301 RESID 98 (D): CB 41.502 41.502 40.806 0.696 RESID 98 (D): H 8.245 8.245 8.280 -0.035 N HA C CA CB H RESID 17 (E): -1.160 0.064 ----- ----- ----- -0.411 RESID 18 (Q): 1.169 -0.124 ----- ----- ----- 0.202 RESID 19 (W): 0.332 -0.174 0.882 1.498 0.750 -0.015 RESID 20 (A): 0.292 0.190 2.158 0.966 0.392 0.942 RESID 21 (M): -0.030 0.427 1.195 -0.588 -2.225 1.173 RESID 22 (Q): -0.414 0.337 2.344 -0.808 -0.089 0.906 RESID 23 (T): 1.061 -0.163 0.968 0.768 -0.724 -0.189 RESID 24 (L): 3.693 -0.086 -0.954 0.717 -0.217 0.423 RESID 25 (M): 0.238 0.448 3.059 -2.925 -0.567 0.125 RESID 26 (G): 3.267 ----- -1.373 -0.089 ----- 0.484 RESID 27 (S): -6.240 0.161 0.710 -1.213 1.012 -0.455 RESID 28 (G): 2.707 ----- -0.858 -0.243 ----- -0.537 RESID 29 (V): 1.744 0.866 1.682 1.157 0.155 0.230 RESID 30 (L): 0.067 1.037 -0.094 -0.914 -1.124 -0.104 RESID 31 (A): 0.879 -0.181 -0.344 -0.070 1.375 0.609 RESID 32 (R): -1.727 0.730 3.152 0.380 -1.039 0.080 RESID 33 (C): 4.282 -0.446 0.397 1.776 -2.521 -0.149 RESID 34 (R): 2.658 -0.261 -0.497 0.865 0.137 -0.079 RESID 35 (I): 6.417 -0.099 0.945 1.329 0.246 1.839 RESID 36 (H): 3.778 -0.305 ----- ----- 1.440 1.090 RESID 37 (N): -0.892 -0.214 -1.066 2.701 -0.385 -0.196 RESID 38 (D): -3.434 -0.467 1.057 0.638 -0.145 0.527 RESID 39 (V): 5.230 -0.126 -0.822 2.500 -2.613 1.057 RESID 40 (I): 2.689 0.015 0.122 0.987 -1.316 0.061 RESID 41 (L): -2.314 -0.090 0.208 0.084 0.188 0.219 RESID 42 (D): -0.008 0.151 -0.105 -0.400 0.130 -0.077 RESID 43 (S): 2.491 -0.282 0.961 1.097 0.682 -0.178 RESID 44 (G): 2.596 ----- 0.552 0.459 ----- 0.460 RESID 45 (N): 1.699 -0.182 0.394 0.402 -0.452 0.509 RESID 46 (D): 1.330 -0.174 1.039 0.313 2.470 -0.269 RESID 47 (A): -1.698 -0.363 -1.353 -0.388 -2.217 0.059 RESID 48 (S): 1.457 -0.237 ----- 0.475 ----- 0.435 RESID 49 (S): ----- ----- 0.451 1.443 ----- ----- RESID 50 (A): 0.989 -0.091 -0.807 0.365 0.605 -0.228 RESID 51 (Y): -1.324 0.076 1.627 -0.745 -1.268 -1.023 RESID 52 (K): 0.676 0.028 -0.019 0.131 ----- -0.159 RESID 53 (L): 1.816 0.042 -0.436 0.365 0.166 -0.809 RESID 54 (G): 20.080 ----- -1.344 0.442 ----- 0.442 RESID 55 (T): -1.016 0.092 -0.890 0.604 ----- -0.437 RESID 56 (Y): -1.417 0.188 0.831 -0.417 -0.139 -0.525 RESID 57 (L): -0.274 0.177 1.684 -0.112 0.084 0.883 RESID 58 (Y): 2.152 0.104 0.298 0.781 ----- 0.689 RESID 59 (Q): 1.511 0.238 3.129 ----- ----- 0.321 RESID 67 (F): ----- 0.224 -0.762 -2.647 2.682 ----- RESID 68 (N): 0.682 ----- 0.761 1.339 1.718 1.460 RESID 69 (T): 14.749 0.361 -1.757 -1.988 3.457 -0.702 RESID 70 (L): -6.840 -1.362 0.139 -0.634 -0.398 -0.325 RESID 71 (T): -0.484 -0.291 -1.187 -0.497 0.173 -0.419 RESID 72 (E): -0.826 -0.042 0.897 -0.301 1.736 -0.131 RESID 73 (A): 1.210 -1.492 -0.503 -0.818 -0.813 -0.398 RESID 74 (R): -1.735 -0.441 1.137 1.336 0.393 -0.664 RESID 75 (D): 1.009 -0.007 0.404 0.275 -1.408 0.343 RESID 76 (A): -0.394 0.263 1.698 -0.004 -0.372 -0.090 RESID 77 (I): 5.466 -0.179 -0.797 2.474 0.753 -0.599 RESID 78 (K): 1.283 0.331 -0.051 0.672 0.847 0.406 RESID 79 (D): -1.903 -0.114 1.338 0.403 ----- 0.568 RESID 80 (A): -0.334 0.167 -0.937 -0.332 -0.281 -0.372 RESID 81 (Y): 0.922 -0.084 -0.842 1.373 0.265 0.105 RESID 82 (E): -1.025 -0.392 0.081 0.520 -0.529 0.816 RESID 83 (S): 0.540 -0.105 -0.923 0.433 -0.498 -0.613 RESID 84 (Y): -0.604 -0.108 -0.717 1.580 2.186 -0.848 RESID 85 (C): -0.495 -0.150 0.086 -3.317 -2.170 -0.463 RESID 86 (G): -2.266 ----- 0.650 0.372 ----- 1.954 RESID 87 (I): 1.662 -0.064 -0.296 0.851 -2.812 0.555 RESID 88 (D): -0.440 -0.072 0.395 -2.027 -0.189 -0.837 RESID 89 (D): 3.016 0.203 -0.225 -0.435 0.443 -0.220 RESID 90 (C): 6.076 ----- 0.384 -0.345 ----- 0.525 RESID 91 (P): ----- 0.241 0.317 -0.257 0.026 ----- RESID 92 (Q): 0.902 0.150 -0.277 -1.542 0.101 -0.468 RESID 93 (C): 10.215 -0.186 0.457 2.452 4.338 0.377 RESID 94 (S): 1.101 -0.092 -1.056 -1.040 0.115 -0.008 RESID 95 (K): 1.976 0.057 0.821 0.274 -0.256 -0.088 RESID 96 (Y): 4.070 -0.133 0.833 1.645 -1.936 0.337 RESID 97 (I): 2.597 0.112 -0.697 -0.940 0.053 -0.458 RESID 98 (D): -2.150 -0.151 -0.957 1.301 0.696 -0.035 DATA CS_STAT_INFO N RMS: 4.012 ppm Count: 72 Average Difference: -1.296 +/- 3.824 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 78 Average Difference: -0.007 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 71 Average Difference: -0.244 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 71 Average Difference: -0.204 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 60 Average Difference: -0.018 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 72 Average Difference: -0.106 +/- 0.617 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.053 0.277 RESID 17 (E): N 119.126 119.126 120.812 -1.686 RESID 17 (E): HA 4.329 4.329 4.145 0.184 RESID 17 (E): H 8.422 8.422 8.831 -0.409 RESID 18 (Q): N 120.450 120.450 118.382 2.068 RESID 18 (Q): HA 4.081 4.081 4.114 -0.033 RESID 18 (Q): H 8.729 8.729 8.008 0.721 RESID 19 (W): N 121.902 121.902 120.328 1.574 RESID 19 (W): HA 4.125 4.125 4.365 -0.240 RESID 19 (W): C 179.400 179.400 178.037 1.363 RESID 19 (W): CA 62.361 62.361 60.728 1.633 RESID 19 (W): CB 29.938 29.938 29.401 0.537 RESID 19 (W): H 8.561 8.561 8.338 0.223 RESID 20 (A): N 122.759 122.759 123.278 -0.519 RESID 20 (A): HA 3.815 3.815 3.810 0.005 RESID 20 (A): C 180.433 180.433 179.127 1.306 RESID 20 (A): CA 55.619 55.619 54.845 0.774 RESID 20 (A): CB 18.474 18.474 18.181 0.293 RESID 20 (A): H 8.828 8.828 7.851 0.977 RESID 21 (M): N 117.474 117.474 116.369 1.105 RESID 21 (M): HA 4.479 4.479 3.965 0.514 RESID 21 (M): C 178.744 178.744 178.282 0.462 RESID 21 (M): CA 56.778 56.778 58.460 -1.682 RESID 21 (M): CB 29.956 29.956 31.882 -1.926 RESID 21 (M): H 8.702 8.702 7.815 0.887 RESID 22 (Q): N 119.738 119.738 120.282 -0.544 RESID 22 (Q): HA 4.025 4.025 3.715 0.310 RESID 22 (Q): C 180.104 180.104 177.945 2.159 RESID 22 (Q): CA 58.872 58.872 59.491 -0.619 RESID 22 (Q): CB 27.880 27.880 27.935 -0.055 RESID 22 (Q): H 8.531 8.531 7.711 0.820 RESID 23 (T): N 117.049 117.049 114.841 2.208 RESID 23 (T): HA 3.715 3.715 3.907 -0.192 RESID 23 (T): C 177.477 177.477 176.533 0.944 RESID 23 (T): CA 66.380 66.380 64.946 1.434 RESID 23 (T): CB 67.579 67.579 68.552 -0.972 RESID 23 (T): H 7.752 7.752 7.723 0.029 RESID 24 (L): N 125.735 125.735 121.796 3.939 RESID 24 (L): HA 3.731 3.731 3.791 -0.060 RESID 24 (L): C 178.544 178.544 179.407 -0.863 RESID 24 (L): CA 58.882 58.882 58.279 0.603 RESID 24 (L): CB 41.550 41.550 41.881 -0.331 RESID 24 (L): H 7.886 7.886 7.449 0.437 RESID 25 (M): N 118.622 118.622 116.772 1.850 RESID 25 (M): HA 4.717 4.717 4.480 0.237 RESID 25 (M): C 181.465 181.465 178.196 3.269 RESID 25 (M): CA 55.604 55.604 58.069 -2.465 RESID 25 (M): CB 32.071 32.071 32.808 -0.737 RESID 25 (M): H 8.619 8.619 8.350 0.269 RESID 26 (G): N 110.755 110.755 107.644 3.111 RESID 26 (G): C 174.662 174.662 176.103 -1.441 RESID 26 (G): CA 46.788 46.788 46.196 0.592 RESID 26 (G): H 8.953 8.953 8.334 0.619 RESID 27 (S): N 109.977 109.977 116.860 -6.883 RESID 27 (S): HA 4.422 4.422 4.192 0.230 RESID 27 (S): C 175.612 175.612 175.406 0.206 RESID 27 (S): CA 58.309 58.309 59.095 -0.786 RESID 27 (S): CB 64.423 64.423 63.066 1.357 RESID 27 (S): H 7.335 7.335 7.712 -0.377 RESID 28 (G): N 110.105 110.105 106.921 3.184 RESID 28 (G): C 174.029 174.029 174.604 -0.575 RESID 28 (G): CA 45.371 45.371 45.495 -0.124 RESID 28 (G): H 7.536 7.536 7.730 -0.194 RESID 29 (V): N 121.444 121.444 119.921 1.523 RESID 29 (V): HA 4.720 4.720 3.753 0.967 RESID 29 (V): C 177.149 177.149 175.590 1.559 RESID 29 (V): CA 66.474 66.474 65.396 1.078 RESID 29 (V): CB 32.694 32.694 32.201 0.493 RESID 29 (V): H 7.738 7.738 7.578 0.160 RESID 30 (L): N 115.594 115.594 116.478 -0.884 RESID 30 (L): HA 5.349 5.349 4.242 1.107 RESID 30 (L): C 174.427 174.427 174.909 -0.482 RESID 30 (L): CA 52.231 52.231 53.492 -1.261 RESID 30 (L): CB 43.525 43.525 43.690 -0.165 RESID 30 (L): H 7.090 7.090 7.121 -0.031 RESID 31 (A): N 122.020 122.020 121.315 0.705 RESID 31 (A): HA 4.539 4.539 4.707 -0.168 RESID 31 (A): C 175.130 175.130 175.391 -0.261 RESID 31 (A): CA 50.963 50.963 51.063 -0.100 RESID 31 (A): CB 22.314 22.314 21.539 0.775 RESID 31 (A): H 8.981 8.981 8.772 0.209 RESID 32 (R): N 118.606 118.606 120.287 -1.681 RESID 32 (R): HA 5.342 5.342 4.567 0.775 RESID 32 (R): C 178.051 178.051 175.178 2.873 RESID 32 (R): CA 54.543 54.543 54.618 -0.075 RESID 32 (R): CB 31.485 31.485 33.169 -1.684 RESID 32 (R): H 8.223 8.223 8.164 0.059 RESID 33 (C): N 125.750 125.750 121.243 4.507 RESID 33 (C): HA 4.117 4.117 4.557 -0.440 RESID 33 (C): C 175.978 175.978 176.579 -0.601 RESID 33 (C): CA 60.620 60.620 58.145 2.475 RESID 33 (C): CB 27.213 27.213 28.630 -1.417 RESID 33 (C): H 8.314 8.314 8.555 -0.241 RESID 34 (R): N 128.053 128.053 127.997 0.056 RESID 34 (R): HA 3.926 3.926 4.102 -0.176 RESID 34 (R): C 176.565 176.565 176.223 0.342 RESID 34 (R): CA 58.719 58.719 58.193 0.526 RESID 34 (R): CB 30.159 30.159 29.753 0.406 RESID 34 (R): H 8.578 8.578 8.819 -0.241 RESID 35 (I): N 122.502 122.502 116.379 6.123 RESID 35 (I): HA 3.843 3.843 4.049 -0.206 RESID 35 (I): C 176.028 176.028 175.346 0.682 RESID 35 (I): CA 62.035 62.035 61.562 0.473 RESID 35 (I): CB 39.125 39.125 38.968 0.157 RESID 35 (I): H 8.932 8.932 7.123 1.809 RESID 36 (H): N 121.974 121.974 119.717 2.257 RESID 36 (H): HA 4.569 4.569 4.906 -0.337 RESID 36 (H): CB 31.187 31.187 29.021 2.166 RESID 36 (H): H 8.078 8.078 7.499 0.579 RESID 37 (N): N 119.433 119.433 120.417 -0.984 RESID 37 (N): HA 4.399 4.399 4.686 -0.287 RESID 37 (N): C 173.906 173.906 175.079 -1.173 RESID 37 (N): CA 56.407 56.407 54.509 1.898 RESID 37 (N): CB 39.331 39.331 39.877 -0.546 RESID 37 (N): H 8.386 8.386 8.725 -0.339 RESID 38 (D): N 112.673 112.673 116.916 -4.243 RESID 38 (D): HA 4.385 4.385 4.695 -0.310 RESID 38 (D): C 175.841 175.841 175.476 0.365 RESID 38 (D): CA 53.983 53.983 53.863 0.120 RESID 38 (D): CB 40.263 40.263 40.780 -0.517 RESID 38 (D): H 8.880 8.880 8.429 0.451 RESID 39 (V): N 124.385 124.385 120.258 4.127 RESID 39 (V): HA 3.944 3.944 3.910 0.034 RESID 39 (V): C 173.731 173.731 174.926 -1.195 RESID 39 (V): CA 63.514 63.514 61.521 1.993 RESID 39 (V): CB 32.408 32.408 32.965 -0.557 RESID 39 (V): H 8.253 8.253 7.497 0.756 RESID 40 (I): N 128.130 128.130 123.350 4.780 RESID 40 (I): HA 4.222 4.222 4.171 0.051 RESID 40 (I): C 174.090 174.090 173.826 0.264 RESID 40 (I): CA 60.635 60.635 59.090 1.545 RESID 40 (I): CB 38.281 38.281 40.115 -1.834 RESID 40 (I): H 7.836 7.836 7.530 0.306 RESID 41 (L): N 124.924 124.924 126.771 -1.847 RESID 41 (L): HA 4.884 4.884 5.180 -0.296 RESID 41 (L): C 175.989 175.989 175.389 0.600 RESID 41 (L): CA 52.654 52.654 52.654 0.000 RESID 41 (L): CB 45.122 45.122 45.963 -0.841 RESID 41 (L): H 8.836 8.836 8.738 0.098 RESID 42 (D): N 119.247 119.247 121.887 -2.640 RESID 42 (D): HA 4.858 4.858 4.467 0.391 RESID 42 (D): C 176.128 176.128 174.987 1.141 RESID 42 (D): CA 53.328 53.328 55.285 -1.957 RESID 42 (D): CB 41.408 41.408 41.669 -0.261 RESID 42 (D): H 8.725 8.725 8.328 0.397 RESID 43 (S): N 123.344 123.344 121.250 2.094 RESID 43 (S): HA 4.178 4.178 4.465 -0.287 RESID 43 (S): C 176.291 176.291 175.402 0.889 RESID 43 (S): CA 60.431 60.431 59.175 1.256 RESID 43 (S): CB 64.943 64.943 64.406 0.537 RESID 43 (S): H 8.462 8.462 8.391 0.071 RESID 44 (G): N 112.184 112.184 109.703 2.481 RESID 44 (G): C 174.525 174.525 173.745 0.780 RESID 44 (G): CA 45.368 45.368 45.007 0.361 RESID 44 (G): H 9.230 9.230 8.344 0.886 RESID 45 (N): N 119.774 119.774 117.877 1.897 RESID 45 (N): HA 4.681 4.681 4.851 -0.170 RESID 45 (N): C 174.866 174.866 173.744 1.122 RESID 45 (N): CA 52.807 52.807 52.011 0.796 RESID 45 (N): CB 39.241 39.241 40.136 -0.895 RESID 45 (N): H 8.486 8.486 7.790 0.696 RESID 46 (D): N 120.223 120.223 120.445 -0.222 RESID 46 (D): HA 4.367 4.367 4.470 -0.103 RESID 46 (D): C 177.272 177.272 176.507 0.765 RESID 46 (D): CA 54.869 54.869 54.740 0.129 RESID 46 (D): CB 42.461 42.461 40.770 1.691 RESID 46 (D): H 8.387 8.387 8.565 -0.178 RESID 47 (A): N 126.587 126.587 130.450 -3.863 RESID 47 (A): HA 3.741 3.741 3.919 -0.178 RESID 47 (A): C 177.980 177.980 178.198 -0.218 RESID 47 (A): CA 53.866 53.866 53.567 0.299 RESID 47 (A): CB 16.554 16.554 18.547 -1.993 RESID 47 (A): H 8.747 8.747 8.473 0.274 RESID 48 (S): N 115.463 115.463 114.288 1.175 RESID 48 (S): HA 4.203 4.203 4.340 -0.137 RESID 48 (S): CA 61.994 61.994 61.867 0.127 RESID 48 (S): H 8.973 8.973 8.155 0.818 RESID 49 (S): C 176.587 176.587 175.984 0.603 RESID 49 (S): CA 62.279 62.279 60.873 1.406 RESID 50 (A): N 125.775 125.775 125.633 0.142 RESID 50 (A): HA 4.076 4.076 4.125 -0.049 RESID 50 (A): C 179.125 179.125 179.761 -0.636 RESID 50 (A): CA 54.822 54.822 54.588 0.234 RESID 50 (A): CB 18.834 18.834 18.272 0.562 RESID 50 (A): H 7.620 7.620 7.294 0.326 RESID 51 (Y): N 117.562 117.562 118.006 -0.444 RESID 51 (Y): HA 4.275 4.275 4.132 0.143 RESID 51 (Y): C 179.622 179.622 178.082 1.540 RESID 51 (Y): CA 60.966 60.966 60.066 0.900 RESID 51 (Y): CB 36.803 36.803 37.476 -0.673 RESID 51 (Y): H 7.397 7.397 8.174 -0.777 RESID 52 (K): N 121.441 121.441 121.350 0.091 RESID 52 (K): HA 4.103 4.103 3.787 0.316 RESID 52 (K): C 179.041 179.041 178.277 0.764 RESID 52 (K): CA 59.827 59.827 59.280 0.547 RESID 52 (K): H 8.332 8.332 8.230 0.102 RESID 53 (L): N 122.286 122.286 120.491 1.795 RESID 53 (L): HA 4.376 4.376 4.129 0.247 RESID 53 (L): C 178.373 178.373 178.835 -0.462 RESID 53 (L): CA 57.863 57.863 57.357 0.506 RESID 53 (L): CB 41.288 41.288 41.036 0.252 RESID 53 (L): H 7.671 7.671 8.095 -0.424 RESID 54 (G): N 127.824 127.824 107.148 20.676 RESID 54 (G): C 174.865 174.865 176.137 -1.272 RESID 54 (G): CA 47.971 47.971 47.384 0.587 RESID 54 (G): H 9.020 9.020 8.568 0.452 RESID 55 (T): N 117.961 117.961 116.590 1.371 RESID 55 (T): HA 4.445 4.445 4.255 0.190 RESID 55 (T): C 175.188 175.188 176.604 -1.416 RESID 55 (T): CA 67.593 67.593 66.700 0.893 RESID 55 (T): H 8.123 8.123 8.464 -0.341 RESID 56 (Y): N 122.294 122.294 121.168 1.126 RESID 56 (Y): HA 4.346 4.346 4.445 -0.099 RESID 56 (Y): C 177.909 177.909 177.698 0.211 RESID 56 (Y): CA 61.147 61.147 59.445 1.702 RESID 56 (Y): CB 37.981 37.981 37.449 0.532 RESID 56 (Y): H 7.697 7.697 8.089 -0.392 RESID 57 (L): N 118.703 118.703 118.233 0.470 RESID 57 (L): HA 3.914 3.914 4.202 -0.288 RESID 57 (L): C 180.087 180.087 178.409 1.678 RESID 57 (L): CA 57.780 57.780 57.029 0.751 RESID 57 (L): CB 42.026 42.026 41.556 0.470 RESID 57 (L): H 8.909 8.909 8.033 0.876 RESID 58 (Y): N 120.667 120.667 119.224 1.443 RESID 58 (Y): HA 4.209 4.209 4.317 -0.108 RESID 58 (Y): C 177.511 177.511 178.415 -0.904 RESID 58 (Y): CA 61.641 61.641 60.765 0.876 RESID 58 (Y): H 8.971 8.971 8.427 0.544 RESID 59 (Q): N 119.344 119.344 114.723 4.621 RESID 59 (Q): HA 4.668 4.668 4.442 0.226 RESID 59 (Q): C 179.270 179.270 176.120 3.150 RESID 59 (Q): H 8.378 8.378 8.232 0.146 RESID 67 (F): HA 4.852 4.852 4.713 0.139 RESID 67 (F): C 175.889 175.889 173.876 2.013 RESID 67 (F): CA 55.576 55.576 55.762 -0.186 RESID 67 (F): CB 42.444 42.444 39.889 2.554 RESID 68 (N): N 120.775 120.775 125.995 -5.220 RESID 68 (N): C 175.338 175.338 174.621 0.717 RESID 68 (N): CA 55.092 55.092 53.563 1.529 RESID 68 (N): CB 40.006 40.006 39.252 0.754 RESID 68 (N): H 9.560 9.560 8.962 0.598 RESID 69 (T): N 127.914 127.914 116.210 11.704 RESID 69 (T): HA 4.732 4.732 4.048 0.684 RESID 69 (T): C 173.530 173.530 174.998 -1.468 RESID 69 (T): CA 58.877 58.877 60.764 -1.887 RESID 69 (T): CB 73.620 73.620 69.778 3.842 RESID 69 (T): H 7.237 7.237 8.358 -1.121 RESID 70 (L): N 122.013 122.013 127.718 -5.705 RESID 70 (L): HA 3.005 3.005 4.039 -1.034 RESID 70 (L): C 178.252 178.252 178.193 0.059 RESID 70 (L): CA 56.721 56.721 57.081 -0.360 RESID 70 (L): CB 41.199 41.199 41.095 0.104 RESID 70 (L): H 8.614 8.614 8.856 -0.242 RESID 71 (T): N 114.041 114.041 113.349 0.692 RESID 71 (T): HA 3.620 3.620 3.874 -0.254 RESID 71 (T): C 175.400 175.400 176.589 -1.189 RESID 71 (T): CA 66.405 66.405 66.540 -0.135 RESID 71 (T): CB 68.517 68.517 68.314 0.203 RESID 71 (T): H 7.694 7.694 8.118 -0.424 RESID 72 (E): N 120.141 120.141 120.542 -0.401 RESID 72 (E): HA 3.997 3.997 4.001 -0.004 RESID 72 (E): C 178.982 178.982 178.111 0.871 RESID 72 (E): CA 59.250 59.250 59.465 -0.215 RESID 72 (E): CB 30.907 30.907 29.391 1.516 RESID 72 (E): H 7.514 7.514 7.609 -0.095 RESID 73 (A): N 123.400 123.400 122.602 0.798 RESID 73 (A): HA 2.167 2.167 3.746 -1.579 RESID 73 (A): C 178.959 178.959 179.231 -0.272 RESID 73 (A): CA 54.323 54.323 55.012 -0.689 RESID 73 (A): CB 17.561 17.561 18.212 -0.651 RESID 73 (A): H 6.788 6.788 7.132 -0.344 RESID 74 (R): N 116.272 116.272 117.106 -0.834 RESID 74 (R): HA 3.887 3.887 3.839 0.048 RESID 74 (R): C 179.230 179.230 177.716 1.514 RESID 74 (R): CA 60.442 60.442 59.165 1.277 RESID 74 (R): CB 29.878 29.878 29.694 0.184 RESID 74 (R): H 8.145 8.145 8.674 -0.529 RESID 75 (D): N 120.487 120.487 119.674 0.813 RESID 75 (D): HA 4.446 4.446 4.379 0.067 RESID 75 (D): C 178.040 178.040 177.784 0.256 RESID 75 (D): CA 57.166 57.166 56.755 0.411 RESID 75 (D): CB 39.687 39.687 40.707 -1.020 RESID 75 (D): H 8.594 8.594 8.004 0.590 RESID 76 (A): N 122.773 122.773 122.359 0.414 RESID 76 (A): HA 4.345 4.345 4.060 0.285 RESID 76 (A): C 181.221 181.221 179.727 1.494 RESID 76 (A): CA 55.245 55.245 55.079 0.166 RESID 76 (A): CB 18.316 18.316 18.599 -0.283 RESID 76 (A): H 7.668 7.668 7.622 0.046 RESID 77 (I): N 120.254 120.254 117.951 2.303 RESID 77 (I): HA 3.632 3.632 3.712 -0.080 RESID 77 (I): C 176.567 176.567 177.771 -1.204 RESID 77 (I): CA 66.365 66.365 65.112 1.253 RESID 77 (I): CB 37.947 37.947 37.775 0.172 RESID 77 (I): H 7.724 7.724 8.381 -0.657 RESID 78 (K): N 122.773 122.773 120.506 2.267 RESID 78 (K): HA 4.265 4.265 3.965 0.300 RESID 78 (K): C 178.382 178.382 178.161 0.221 RESID 78 (K): CA 60.442 60.442 59.329 1.113 RESID 78 (K): CB 33.021 33.021 31.866 1.155 RESID 78 (K): H 8.465 8.465 8.205 0.260 RESID 79 (D): N 118.165 118.165 120.515 -2.350 RESID 79 (D): HA 4.353 4.353 4.467 -0.114 RESID 79 (D): C 179.289 179.289 178.116 1.173 RESID 79 (D): CA 57.245 57.245 57.427 -0.182 RESID 79 (D): H 8.541 8.541 8.309 0.232 RESID 80 (A): N 122.362 122.362 122.734 -0.372 RESID 80 (A): HA 4.340 4.340 4.280 0.060 RESID 80 (A): C 179.265 179.265 180.242 -0.977 RESID 80 (A): CA 54.979 54.979 55.193 -0.214 RESID 80 (A): CB 18.254 18.254 18.522 -0.268 RESID 80 (A): H 7.727 7.727 8.098 -0.371 RESID 81 (Y): N 118.882 118.882 118.485 0.397 RESID 81 (Y): HA 4.115 4.115 4.256 -0.141 RESID 81 (Y): C 178.146 178.146 178.562 -0.416 RESID 81 (Y): CA 61.635 61.635 60.044 1.591 RESID 81 (Y): CB 38.115 38.115 37.995 0.120 RESID 81 (Y): H 9.037 9.037 8.841 0.196 RESID 82 (E): N 116.630 116.630 118.309 -1.679 RESID 82 (E): HA 3.816 3.816 4.164 -0.348 RESID 82 (E): C 178.664 178.664 178.387 0.277 RESID 82 (E): CA 59.304 59.304 58.492 0.812 RESID 82 (E): CB 28.848 28.848 29.396 -0.548 RESID 82 (E): H 8.854 8.854 8.095 0.759 RESID 83 (S): N 114.004 114.004 114.749 -0.745 RESID 83 (S): HA 4.164 4.164 4.276 -0.112 RESID 83 (S): C 174.387 174.387 175.708 -1.321 RESID 83 (S): CA 61.038 61.038 60.527 0.511 RESID 83 (S): CB 63.152 63.152 63.660 -0.508 RESID 83 (S): H 7.573 7.573 8.206 -0.633 RESID 84 (Y): N 117.323 117.323 118.946 -1.623 RESID 84 (Y): HA 4.595 4.595 4.704 -0.109 RESID 84 (Y): C 174.434 174.434 175.528 -1.094 RESID 84 (Y): CA 58.871 58.871 57.768 1.103 RESID 84 (Y): CB 41.746 41.746 39.558 2.188 RESID 84 (Y): H 7.319 7.319 8.169 -0.850 RESID 85 (C): N 118.762 118.762 119.314 -0.552 RESID 85 (C): HA 3.940 3.940 3.995 -0.055 RESID 85 (C): C 176.178 176.178 176.336 -0.158 RESID 85 (C): CA 58.817 58.817 61.950 -3.133 RESID 85 (C): CB 26.042 26.042 28.601 -2.559 RESID 85 (C): H 7.670 7.670 8.163 -0.493 RESID 86 (G): N 113.730 113.730 115.902 -2.172 RESID 86 (G): C 174.587 174.587 173.781 0.806 RESID 86 (G): CA 45.214 45.214 45.005 0.209 RESID 86 (G): H 10.799 10.799 8.594 2.205 RESID 87 (I): N 122.743 122.743 124.741 -1.998 RESID 87 (I): HA 4.291 4.291 4.313 -0.022 RESID 87 (I): C 174.340 174.340 174.778 -0.438 RESID 87 (I): CA 60.968 60.968 60.875 0.093 RESID 87 (I): CB 35.512 35.512 37.457 -1.945 RESID 87 (I): H 8.023 8.023 8.020 0.003 RESID 88 (D): N 125.059 125.059 125.556 -0.497 RESID 88 (D): HA 4.750 4.750 4.767 -0.017 RESID 88 (D): C 175.895 175.895 175.174 0.721 RESID 88 (D): CA 54.319 54.319 52.943 1.376 RESID 88 (D): CB 41.692 41.692 42.067 -0.375 RESID 88 (D): H 8.127 8.127 8.511 -0.384 RESID 89 (D): N 117.971 117.971 118.813 -0.842 RESID 89 (D): HA 4.822 4.822 4.750 0.072 RESID 89 (D): C 174.069 174.069 174.408 -0.339 RESID 89 (D): CA 52.369 52.369 53.868 -1.500 RESID 89 (D): CB 43.625 43.625 43.027 0.598 RESID 89 (D): H 7.617 7.617 8.017 -0.400 RESID 90 (C): N 126.238 126.238 122.483 3.755 RESID 90 (C): C 175.636 175.636 175.262 0.374 RESID 90 (C): CA 56.215 56.215 54.158 2.057 RESID 90 (C): H 8.936 8.936 8.852 0.084 RESID 91 (P): HA 4.460 4.460 4.330 0.130 RESID 91 (P): C 178.629 178.629 178.385 0.244 RESID 91 (P): CA 64.614 64.614 64.522 0.092 RESID 91 (P): CB 32.208 32.208 32.278 -0.070 RESID 92 (Q): N 119.363 119.363 118.121 1.242 RESID 92 (Q): HA 4.060 4.060 4.111 -0.051 RESID 92 (Q): C 178.181 178.181 178.522 -0.341 RESID 92 (Q): CA 57.837 57.837 59.618 -1.781 RESID 92 (Q): CB 28.252 28.252 28.311 -0.059 RESID 92 (Q): H 8.253 8.253 8.967 -0.714 RESID 93 (C): N 124.725 124.725 114.899 9.826 RESID 93 (C): HA 4.269 4.269 4.525 -0.256 RESID 93 (C): C 177.180 177.180 176.822 0.358 RESID 93 (C): CA 64.366 64.366 60.452 3.914 RESID 93 (C): CB 30.379 30.379 26.102 4.277 RESID 93 (C): H 8.581 8.581 8.175 0.406 RESID 94 (S): N 113.467 113.467 116.816 -3.349 RESID 94 (S): HA 4.277 4.277 4.203 0.074 RESID 94 (S): C 174.481 174.481 175.995 -1.514 RESID 94 (S): CA 59.432 59.432 61.518 -2.086 RESID 94 (S): CB 63.217 63.217 63.209 0.008 RESID 94 (S): H 7.753 7.753 7.794 -0.041 RESID 95 (K): N 121.369 121.369 118.611 2.758 RESID 95 (K): HA 4.211 4.211 4.314 -0.103 RESID 95 (K): C 176.237 176.237 177.039 -0.802 RESID 95 (K): CA 56.622 56.622 56.695 -0.073 RESID 95 (K): CB 32.756 32.756 33.154 -0.398 RESID 95 (K): H 7.520 7.520 7.844 -0.324 RESID 96 (Y): N 121.000 121.000 122.367 -1.367 RESID 96 (Y): HA 4.559 4.559 4.273 0.286 RESID 96 (Y): C 175.577 175.577 175.695 -0.118 RESID 96 (Y): CA 58.039 58.039 58.923 -0.884 RESID 96 (Y): CB 38.694 38.694 38.528 0.166 RESID 96 (Y): H 8.005 8.005 7.659 0.346 RESID 97 (I): N 123.003 123.003 128.635 -5.632 RESID 97 (I): HA 4.120 4.120 3.995 0.125 RESID 97 (I): C 175.194 175.194 174.721 0.473 RESID 97 (I): CA 60.929 60.929 62.073 -1.144 RESID 97 (I): CB 39.044 39.044 38.042 1.002 RESID 97 (I): H 7.832 7.832 7.741 0.091 RESID 98 (D): N 125.070 125.070 129.242 -4.172 RESID 98 (D): HA 4.627 4.627 4.833 -0.206 RESID 98 (D): C 174.976 174.976 175.612 -0.636 RESID 98 (D): CA 54.184 54.184 53.595 0.589 RESID 98 (D): CB 41.502 41.502 41.361 0.141 RESID 98 (D): H 8.245 8.245 8.314 -0.069 N HA C CA CB H RESID 17 (E): -1.686 0.184 ----- ----- ----- -0.409 RESID 18 (Q): 2.068 -0.033 ----- ----- ----- 0.721 RESID 19 (W): 1.574 -0.240 1.363 1.633 0.537 0.223 RESID 20 (A): -0.519 0.005 1.306 0.774 0.293 0.977 RESID 21 (M): 1.105 0.514 0.462 -1.682 -1.926 0.887 RESID 22 (Q): -0.544 0.310 2.159 -0.619 -0.055 0.820 RESID 23 (T): 2.208 -0.192 0.944 1.434 -0.972 0.029 RESID 24 (L): 3.939 -0.060 -0.863 0.603 -0.331 0.437 RESID 25 (M): 1.850 0.237 3.269 -2.465 -0.737 0.269 RESID 26 (G): 3.111 ----- -1.441 0.592 ----- 0.619 RESID 27 (S): -6.883 0.230 0.206 -0.786 1.357 -0.377 RESID 28 (G): 3.184 ----- -0.575 -0.124 ----- -0.194 RESID 29 (V): 1.523 0.967 1.559 1.078 0.493 0.160 RESID 30 (L): -0.884 1.107 -0.482 -1.261 -0.165 -0.031 RESID 31 (A): 0.705 -0.168 -0.261 -0.100 0.775 0.209 RESID 32 (R): -1.681 0.775 2.873 -0.075 -1.684 0.059 RESID 33 (C): 4.507 -0.440 -0.601 2.475 -1.417 -0.241 RESID 34 (R): 0.056 -0.176 0.342 0.526 0.406 -0.241 RESID 35 (I): 6.123 -0.206 0.682 0.473 0.157 1.809 RESID 36 (H): 2.257 -0.337 ----- ----- 2.166 0.579 RESID 37 (N): -0.984 -0.287 -1.173 1.898 -0.546 -0.339 RESID 38 (D): -4.243 -0.310 0.365 0.120 -0.517 0.451 RESID 39 (V): 4.127 0.034 -1.195 1.993 -0.557 0.756 RESID 40 (I): 4.780 0.051 0.264 1.545 -1.834 0.306 RESID 41 (L): -1.847 -0.296 0.600 0.000 -0.841 0.098 RESID 42 (D): -2.640 0.391 1.141 -1.957 -0.261 0.397 RESID 43 (S): 2.094 -0.287 0.889 1.256 0.537 0.071 RESID 44 (G): 2.481 ----- 0.780 0.361 ----- 0.886 RESID 45 (N): 1.897 -0.170 1.122 0.796 -0.895 0.696 RESID 46 (D): -0.222 -0.103 0.765 0.129 1.691 -0.178 RESID 47 (A): -3.863 -0.178 -0.218 0.299 -1.993 0.274 RESID 48 (S): 1.175 -0.137 ----- 0.127 ----- 0.818 RESID 49 (S): ----- ----- 0.603 1.406 ----- ----- RESID 50 (A): 0.142 -0.049 -0.636 0.234 0.562 0.326 RESID 51 (Y): -0.444 0.143 1.540 0.900 -0.673 -0.777 RESID 52 (K): 0.091 0.316 0.764 0.547 ----- 0.102 RESID 53 (L): 1.795 0.247 -0.462 0.506 0.252 -0.424 RESID 54 (G): 20.676 ----- -1.272 0.587 ----- 0.452 RESID 55 (T): 1.371 0.190 -1.416 0.893 ----- -0.341 RESID 56 (Y): 1.126 -0.099 0.211 1.702 0.532 -0.392 RESID 57 (L): 0.470 -0.288 1.678 0.751 0.470 0.876 RESID 58 (Y): 1.443 -0.108 -0.904 0.876 ----- 0.544 RESID 59 (Q): 4.621 0.226 3.150 ----- ----- 0.146 RESID 67 (F): ----- 0.139 2.013 -0.186 2.554 ----- RESID 68 (N): -5.220 ----- 0.717 1.529 0.754 0.598 RESID 69 (T): 11.704 0.684 -1.468 -1.887 3.842 -1.121 RESID 70 (L): -5.705 -1.034 0.059 -0.360 0.104 -0.242 RESID 71 (T): 0.692 -0.254 -1.189 -0.135 0.203 -0.424 RESID 72 (E): -0.401 -0.004 0.871 -0.215 1.516 -0.095 RESID 73 (A): 0.798 -1.579 -0.272 -0.689 -0.651 -0.344 RESID 74 (R): -0.834 0.048 1.514 1.277 0.184 -0.529 RESID 75 (D): 0.813 0.067 0.256 0.411 -1.020 0.590 RESID 76 (A): 0.414 0.285 1.494 0.166 -0.283 0.046 RESID 77 (I): 2.303 -0.080 -1.204 1.253 0.172 -0.657 RESID 78 (K): 2.267 0.300 0.221 1.113 1.155 0.260 RESID 79 (D): -2.350 -0.114 1.173 -0.182 ----- 0.232 RESID 80 (A): -0.372 0.060 -0.977 -0.214 -0.268 -0.371 RESID 81 (Y): 0.397 -0.141 -0.416 1.591 0.120 0.196 RESID 82 (E): -1.679 -0.348 0.277 0.812 -0.548 0.759 RESID 83 (S): -0.745 -0.112 -1.321 0.511 -0.508 -0.633 RESID 84 (Y): -1.623 -0.109 -1.094 1.103 2.188 -0.850 RESID 85 (C): -0.552 -0.055 -0.158 -3.133 -2.559 -0.493 RESID 86 (G): -2.172 ----- 0.806 0.209 ----- 2.205 RESID 87 (I): -1.998 -0.022 -0.438 0.093 -1.945 0.003 RESID 88 (D): -0.497 -0.017 0.721 1.376 -0.375 -0.384 RESID 89 (D): -0.842 0.072 -0.339 -1.500 0.598 -0.400 RESID 90 (C): 3.755 ----- 0.374 2.057 ----- 0.084 RESID 91 (P): ----- 0.130 0.244 0.092 -0.070 ----- RESID 92 (Q): 1.242 -0.051 -0.341 -1.781 -0.059 -0.714 RESID 93 (C): 9.826 -0.256 0.358 3.914 4.277 0.406 RESID 94 (S): -3.349 0.074 -1.514 -2.086 0.008 -0.041 RESID 95 (K): 2.758 -0.103 -0.802 -0.073 -0.398 -0.324 RESID 96 (Y): -1.367 0.286 -0.118 -0.884 0.166 0.346 RESID 97 (I): -5.632 0.125 0.473 -1.144 1.002 0.091 RESID 98 (D): -4.172 -0.206 -0.636 0.589 0.141 -0.069 DATA CS_STAT_INFO N RMS: 3.984 ppm Count: 72 Average Difference: -0.743 +/- 3.942 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 78 Average Difference: -0.033 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 71 Average Difference: -0.237 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 71 Average Difference: -0.297 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 60 Average Difference: -0.085 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 72 Average Difference: -0.127 +/- 0.577 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.091 0.239 RESID 17 (E): N 119.126 119.126 119.921 -0.795 RESID 17 (E): HA 4.329 4.329 4.204 0.125 RESID 17 (E): H 8.422 8.422 8.870 -0.448 RESID 18 (Q): N 120.450 120.450 120.153 0.297 RESID 18 (Q): HA 4.081 4.081 4.155 -0.074 RESID 18 (Q): H 8.729 8.729 7.751 0.978 RESID 19 (W): N 121.902 121.902 121.165 0.737 RESID 19 (W): HA 4.125 4.125 4.238 -0.113 RESID 19 (W): C 179.400 179.400 178.427 0.973 RESID 19 (W): CA 62.361 62.361 61.558 0.803 RESID 19 (W): CB 29.938 29.938 29.116 0.822 RESID 19 (W): H 8.561 8.561 8.527 0.034 RESID 20 (A): N 122.759 122.759 122.356 0.403 RESID 20 (A): HA 3.815 3.815 3.832 -0.017 RESID 20 (A): C 180.433 180.433 178.928 1.505 RESID 20 (A): CA 55.619 55.619 54.626 0.993 RESID 20 (A): CB 18.474 18.474 17.923 0.551 RESID 20 (A): H 8.828 8.828 7.888 0.940 RESID 21 (M): N 117.474 117.474 117.104 0.370 RESID 21 (M): HA 4.479 4.479 4.070 0.409 RESID 21 (M): C 178.744 178.744 177.789 0.955 RESID 21 (M): CA 56.778 56.778 58.306 -1.528 RESID 21 (M): CB 29.956 29.956 32.202 -2.246 RESID 21 (M): H 8.702 8.702 7.695 1.007 RESID 22 (Q): N 119.738 119.738 118.678 1.060 RESID 22 (Q): HA 4.025 4.025 3.937 0.088 RESID 22 (Q): C 180.104 180.104 178.090 2.014 RESID 22 (Q): CA 58.872 58.872 58.806 0.066 RESID 22 (Q): CB 27.880 27.880 27.684 0.196 RESID 22 (Q): H 8.531 8.531 8.006 0.525 RESID 23 (T): N 117.049 117.049 116.979 0.070 RESID 23 (T): HA 3.715 3.715 3.921 -0.206 RESID 23 (T): C 177.477 177.477 176.221 1.256 RESID 23 (T): CA 66.380 66.380 65.352 1.028 RESID 23 (T): CB 67.579 67.579 68.773 -1.194 RESID 23 (T): H 7.752 7.752 7.467 0.285 RESID 24 (L): N 125.735 125.735 122.620 3.115 RESID 24 (L): HA 3.731 3.731 3.892 -0.161 RESID 24 (L): C 178.544 178.544 178.891 -0.347 RESID 24 (L): CA 58.882 58.882 58.114 0.768 RESID 24 (L): CB 41.550 41.550 42.143 -0.593 RESID 24 (L): H 7.886 7.886 7.398 0.488 RESID 25 (M): N 118.622 118.622 115.764 2.858 RESID 25 (M): HA 4.717 4.717 4.533 0.184 RESID 25 (M): C 181.465 181.465 178.554 2.911 RESID 25 (M): CA 55.604 55.604 58.333 -2.728 RESID 25 (M): CB 32.071 32.071 32.889 -0.818 RESID 25 (M): H 8.619 8.619 8.548 0.071 RESID 26 (G): N 110.755 110.755 107.421 3.334 RESID 26 (G): C 174.662 174.662 175.800 -1.138 RESID 26 (G): CA 46.788 46.788 46.184 0.604 RESID 26 (G): H 8.953 8.953 7.947 1.006 RESID 27 (S): N 109.977 109.977 115.626 -5.649 RESID 27 (S): HA 4.422 4.422 4.267 0.155 RESID 27 (S): C 175.612 175.612 175.112 0.500 RESID 27 (S): CA 58.309 58.309 59.777 -1.468 RESID 27 (S): CB 64.423 64.423 63.310 1.113 RESID 27 (S): H 7.335 7.335 7.769 -0.434 RESID 28 (G): N 110.105 110.105 108.015 2.090 RESID 28 (G): C 174.029 174.029 174.651 -0.622 RESID 28 (G): CA 45.371 45.371 45.367 0.004 RESID 28 (G): H 7.536 7.536 7.831 -0.295 RESID 29 (V): N 121.444 121.444 119.987 1.457 RESID 29 (V): HA 4.720 4.720 3.853 0.867 RESID 29 (V): C 177.149 177.149 175.814 1.335 RESID 29 (V): CA 66.474 66.474 65.207 1.267 RESID 29 (V): CB 32.694 32.694 32.316 0.378 RESID 29 (V): H 7.738 7.738 7.623 0.115 RESID 30 (L): N 115.594 115.594 116.012 -0.418 RESID 30 (L): HA 5.349 5.349 4.369 0.980 RESID 30 (L): C 174.427 174.427 174.777 -0.350 RESID 30 (L): CA 52.231 52.231 53.290 -1.059 RESID 30 (L): CB 43.525 43.525 44.093 -0.568 RESID 30 (L): H 7.090 7.090 7.243 -0.153 RESID 31 (A): N 122.020 122.020 121.009 1.011 RESID 31 (A): HA 4.539 4.539 4.712 -0.173 RESID 31 (A): C 175.130 175.130 175.563 -0.433 RESID 31 (A): CA 50.963 50.963 50.985 -0.022 RESID 31 (A): CB 22.314 22.314 21.148 1.166 RESID 31 (A): H 8.981 8.981 8.293 0.688 RESID 32 (R): N 118.606 118.606 120.736 -2.130 RESID 32 (R): HA 5.342 5.342 4.800 0.542 RESID 32 (R): C 178.051 178.051 174.896 3.155 RESID 32 (R): CA 54.543 54.543 53.887 0.656 RESID 32 (R): CB 31.485 31.485 32.409 -0.924 RESID 32 (R): H 8.223 8.223 8.171 0.052 RESID 33 (C): N 125.750 125.750 120.597 5.153 RESID 33 (C): HA 4.117 4.117 4.615 -0.498 RESID 33 (C): C 175.978 175.978 176.661 -0.683 RESID 33 (C): CA 60.620 60.620 58.164 2.456 RESID 33 (C): CB 27.213 27.213 29.198 -1.985 RESID 33 (C): H 8.314 8.314 8.563 -0.249 RESID 34 (R): N 128.053 128.053 128.195 -0.142 RESID 34 (R): HA 3.926 3.926 4.143 -0.217 RESID 34 (R): C 176.565 176.565 176.017 0.548 RESID 34 (R): CA 58.719 58.719 58.087 0.632 RESID 34 (R): CB 30.159 30.159 29.743 0.416 RESID 34 (R): H 8.578 8.578 8.955 -0.377 RESID 35 (I): N 122.502 122.502 116.617 5.885 RESID 35 (I): HA 3.843 3.843 3.984 -0.141 RESID 35 (I): C 176.028 176.028 174.733 1.295 RESID 35 (I): CA 62.035 62.035 60.859 1.176 RESID 35 (I): CB 39.125 39.125 38.605 0.520 RESID 35 (I): H 8.932 8.932 7.151 1.781 RESID 36 (H): N 121.974 121.974 118.896 3.078 RESID 36 (H): HA 4.569 4.569 4.875 -0.306 RESID 36 (H): CB 31.187 31.187 30.973 0.214 RESID 36 (H): H 8.078 8.078 7.581 0.497 RESID 37 (N): N 119.433 119.433 120.530 -1.097 RESID 37 (N): HA 4.399 4.399 4.622 -0.223 RESID 37 (N): C 173.906 173.906 175.278 -1.372 RESID 37 (N): CA 56.407 56.407 53.680 2.727 RESID 37 (N): CB 39.331 39.331 39.395 -0.064 RESID 37 (N): H 8.386 8.386 8.811 -0.425 RESID 38 (D): N 112.673 112.673 117.179 -4.506 RESID 38 (D): HA 4.385 4.385 4.582 -0.197 RESID 38 (D): C 175.841 175.841 174.840 1.001 RESID 38 (D): CA 53.983 53.983 54.144 -0.161 RESID 38 (D): CB 40.263 40.263 40.762 -0.499 RESID 38 (D): H 8.880 8.880 8.431 0.449 RESID 39 (V): N 124.385 124.385 119.459 4.926 RESID 39 (V): HA 3.944 3.944 3.991 -0.047 RESID 39 (V): C 173.731 173.731 174.126 -0.395 RESID 39 (V): CA 63.514 63.514 62.572 0.942 RESID 39 (V): CB 32.408 32.408 33.116 -0.708 RESID 39 (V): H 8.253 8.253 7.635 0.618 RESID 40 (I): N 128.130 128.130 127.971 0.159 RESID 40 (I): HA 4.222 4.222 4.255 -0.033 RESID 40 (I): C 174.090 174.090 173.531 0.559 RESID 40 (I): CA 60.635 60.635 59.721 0.914 RESID 40 (I): CB 38.281 38.281 39.243 -0.962 RESID 40 (I): H 7.836 7.836 7.571 0.265 RESID 41 (L): N 124.924 124.924 127.611 -2.687 RESID 41 (L): HA 4.884 4.884 4.659 0.225 RESID 41 (L): C 175.989 175.989 175.251 0.738 RESID 41 (L): CA 52.654 52.654 52.999 -0.345 RESID 41 (L): CB 45.122 45.122 43.889 1.233 RESID 41 (L): H 8.836 8.836 8.510 0.326 RESID 42 (D): N 119.247 119.247 120.533 -1.286 RESID 42 (D): HA 4.858 4.858 4.686 0.172 RESID 42 (D): C 176.128 176.128 175.884 0.244 RESID 42 (D): CA 53.328 53.328 53.352 -0.024 RESID 42 (D): CB 41.408 41.408 43.011 -1.603 RESID 42 (D): H 8.725 8.725 8.439 0.286 RESID 43 (S): N 123.344 123.344 121.627 1.717 RESID 43 (S): HA 4.178 4.178 4.746 -0.568 RESID 43 (S): C 176.291 176.291 175.501 0.790 RESID 43 (S): CA 60.431 60.431 58.530 1.901 RESID 43 (S): CB 64.943 64.943 64.664 0.279 RESID 43 (S): H 8.462 8.462 8.615 -0.153 RESID 44 (G): N 112.184 112.184 109.612 2.572 RESID 44 (G): C 174.525 174.525 174.632 -0.107 RESID 44 (G): CA 45.368 45.368 45.009 0.359 RESID 44 (G): H 9.230 9.230 8.448 0.782 RESID 45 (N): N 119.774 119.774 119.482 0.292 RESID 45 (N): HA 4.681 4.681 4.601 0.080 RESID 45 (N): C 174.866 174.866 174.927 -0.061 RESID 45 (N): CA 52.807 52.807 53.908 -1.101 RESID 45 (N): CB 39.241 39.241 39.078 0.163 RESID 45 (N): H 8.486 8.486 7.943 0.543 RESID 46 (D): N 120.223 120.223 119.626 0.597 RESID 46 (D): HA 4.367 4.367 4.386 -0.019 RESID 46 (D): C 177.272 177.272 176.680 0.592 RESID 46 (D): CA 54.869 54.869 55.282 -0.414 RESID 46 (D): CB 42.461 42.461 40.498 1.963 RESID 46 (D): H 8.387 8.387 8.434 -0.047 RESID 47 (A): N 126.587 126.587 129.708 -3.121 RESID 47 (A): HA 3.741 3.741 3.878 -0.137 RESID 47 (A): C 177.980 177.980 178.010 -0.030 RESID 47 (A): CA 53.866 53.866 53.434 0.432 RESID 47 (A): CB 16.554 16.554 18.299 -1.745 RESID 47 (A): H 8.747 8.747 8.183 0.564 RESID 48 (S): N 115.463 115.463 114.273 1.190 RESID 48 (S): HA 4.203 4.203 4.113 0.090 RESID 48 (S): CA 61.994 61.994 61.314 0.680 RESID 48 (S): H 8.973 8.973 8.139 0.834 RESID 49 (S): C 176.587 176.587 175.890 0.697 RESID 49 (S): CA 62.279 62.279 61.722 0.557 RESID 50 (A): N 125.775 125.775 124.721 1.054 RESID 50 (A): HA 4.076 4.076 4.197 -0.121 RESID 50 (A): C 179.125 179.125 179.953 -0.828 RESID 50 (A): CA 54.822 54.822 54.865 -0.044 RESID 50 (A): CB 18.834 18.834 18.436 0.398 RESID 50 (A): H 7.620 7.620 7.645 -0.025 RESID 51 (Y): N 117.562 117.562 118.112 -0.550 RESID 51 (Y): HA 4.275 4.275 4.198 0.077 RESID 51 (Y): C 179.622 179.622 178.727 0.895 RESID 51 (Y): CA 60.966 60.966 58.887 2.079 RESID 51 (Y): CB 36.803 36.803 37.108 -0.305 RESID 51 (Y): H 7.397 7.397 8.505 -1.108 RESID 52 (K): N 121.441 121.441 119.876 1.565 RESID 52 (K): HA 4.103 4.103 4.079 0.024 RESID 52 (K): C 179.041 179.041 178.663 0.378 RESID 52 (K): CA 59.827 59.827 58.859 0.968 RESID 52 (K): H 8.332 8.332 8.162 0.170 RESID 53 (L): N 122.286 122.286 120.349 1.937 RESID 53 (L): HA 4.376 4.376 4.188 0.188 RESID 53 (L): C 178.373 178.373 179.015 -0.642 RESID 53 (L): CA 57.863 57.863 58.378 -0.515 RESID 53 (L): CB 41.288 41.288 41.307 -0.019 RESID 53 (L): H 7.671 7.671 8.199 -0.528 RESID 54 (G): N 127.824 127.824 105.576 22.248 RESID 54 (G): C 174.865 174.865 176.102 -1.237 RESID 54 (G): CA 47.971 47.971 47.381 0.590 RESID 54 (G): H 9.020 9.020 9.033 -0.013 RESID 55 (T): N 117.961 117.961 119.445 -1.484 RESID 55 (T): HA 4.445 4.445 4.218 0.227 RESID 55 (T): C 175.188 175.188 176.126 -0.938 RESID 55 (T): CA 67.593 67.593 67.407 0.186 RESID 55 (T): H 8.123 8.123 8.404 -0.281 RESID 56 (Y): N 122.294 122.294 122.383 -0.089 RESID 56 (Y): HA 4.346 4.346 4.631 -0.285 RESID 56 (Y): C 177.909 177.909 177.134 0.775 RESID 56 (Y): CA 61.147 61.147 60.214 0.933 RESID 56 (Y): CB 37.981 37.981 38.276 -0.295 RESID 56 (Y): H 7.697 7.697 8.241 -0.544 RESID 57 (L): N 118.703 118.703 119.282 -0.579 RESID 57 (L): HA 3.914 3.914 3.663 0.251 RESID 57 (L): C 180.087 180.087 177.547 2.540 RESID 57 (L): CA 57.780 57.780 56.847 0.933 RESID 57 (L): CB 42.026 42.026 41.992 0.034 RESID 57 (L): H 8.909 8.909 7.747 1.162 RESID 58 (Y): N 120.667 120.667 114.771 5.896 RESID 58 (Y): HA 4.209 4.209 4.379 -0.170 RESID 58 (Y): C 177.511 177.511 177.154 0.357 RESID 58 (Y): CA 61.641 61.641 59.485 2.156 RESID 58 (Y): H 8.971 8.971 7.969 1.002 RESID 59 (Q): N 119.344 119.344 116.929 2.415 RESID 59 (Q): HA 4.668 4.668 4.257 0.411 RESID 59 (Q): C 179.270 179.270 175.994 3.276 RESID 59 (Q): H 8.378 8.378 7.716 0.662 RESID 67 (F): HA 4.852 4.852 4.495 0.357 RESID 67 (F): C 175.889 175.889 175.498 0.391 RESID 67 (F): CA 55.576 55.576 58.372 -2.796 RESID 67 (F): CB 42.444 42.444 39.293 3.151 RESID 68 (N): N 120.775 120.775 123.650 -2.875 RESID 68 (N): C 175.338 175.338 175.170 0.168 RESID 68 (N): CA 55.092 55.092 53.050 2.042 RESID 68 (N): CB 40.006 40.006 39.370 0.636 RESID 68 (N): H 9.560 9.560 8.459 1.101 RESID 69 (T): N 127.914 127.914 116.642 11.272 RESID 69 (T): HA 4.732 4.732 4.377 0.355 RESID 69 (T): C 173.530 173.530 175.637 -2.107 RESID 69 (T): CA 58.877 58.877 61.510 -2.632 RESID 69 (T): CB 73.620 73.620 69.971 3.649 RESID 69 (T): H 7.237 7.237 8.437 -1.200 RESID 70 (L): N 122.013 122.013 126.516 -4.503 RESID 70 (L): HA 3.005 3.005 4.246 -1.241 RESID 70 (L): C 178.252 178.252 178.423 -0.171 RESID 70 (L): CA 56.721 56.721 57.760 -1.039 RESID 70 (L): CB 41.199 41.199 41.710 -0.511 RESID 70 (L): H 8.614 8.614 8.740 -0.126 RESID 71 (T): N 114.041 114.041 114.814 -0.773 RESID 71 (T): HA 3.620 3.620 3.901 -0.281 RESID 71 (T): C 175.400 175.400 176.496 -1.096 RESID 71 (T): CA 66.405 66.405 67.252 -0.847 RESID 71 (T): CB 68.517 68.517 68.256 0.261 RESID 71 (T): H 7.694 7.694 8.171 -0.477 RESID 72 (E): N 120.141 120.141 120.697 -0.556 RESID 72 (E): HA 3.997 3.997 3.930 0.067 RESID 72 (E): C 178.982 178.982 178.064 0.918 RESID 72 (E): CA 59.250 59.250 59.327 -0.077 RESID 72 (E): CB 30.907 30.907 29.232 1.675 RESID 72 (E): H 7.514 7.514 7.735 -0.221 RESID 73 (A): N 123.400 123.400 122.293 1.107 RESID 73 (A): HA 2.167 2.167 3.457 -1.290 RESID 73 (A): C 178.959 178.959 179.551 -0.592 RESID 73 (A): CA 54.323 54.323 54.698 -0.375 RESID 73 (A): CB 17.561 17.561 17.947 -0.386 RESID 73 (A): H 6.788 6.788 7.350 -0.562 RESID 74 (R): N 116.272 116.272 117.199 -0.927 RESID 74 (R): HA 3.887 3.887 3.656 0.231 RESID 74 (R): C 179.230 179.230 178.369 0.861 RESID 74 (R): CA 60.442 60.442 59.716 0.726 RESID 74 (R): CB 29.878 29.878 29.701 0.177 RESID 74 (R): H 8.145 8.145 8.235 -0.090 RESID 75 (D): N 120.487 120.487 118.551 1.936 RESID 75 (D): HA 4.446 4.446 4.430 0.016 RESID 75 (D): C 178.040 178.040 177.599 0.441 RESID 75 (D): CA 57.166 57.166 57.003 0.163 RESID 75 (D): CB 39.687 39.687 40.928 -1.241 RESID 75 (D): H 8.594 8.594 8.115 0.479 RESID 76 (A): N 122.773 122.773 123.345 -0.572 RESID 76 (A): HA 4.345 4.345 4.038 0.307 RESID 76 (A): C 181.221 181.221 179.750 1.471 RESID 76 (A): CA 55.245 55.245 55.061 0.184 RESID 76 (A): CB 18.316 18.316 18.649 -0.333 RESID 76 (A): H 7.668 7.668 7.617 0.051 RESID 77 (I): N 120.254 120.254 115.825 4.429 RESID 77 (I): HA 3.632 3.632 3.847 -0.215 RESID 77 (I): C 176.567 176.567 177.656 -1.089 RESID 77 (I): CA 66.365 66.365 64.577 1.788 RESID 77 (I): CB 37.947 37.947 37.389 0.558 RESID 77 (I): H 7.724 7.724 8.275 -0.551 RESID 78 (K): N 122.773 122.773 121.085 1.688 RESID 78 (K): HA 4.265 4.265 3.852 0.413 RESID 78 (K): C 178.382 178.382 178.629 -0.247 RESID 78 (K): CA 60.442 60.442 59.690 0.752 RESID 78 (K): CB 33.021 33.021 32.115 0.906 RESID 78 (K): H 8.465 8.465 8.298 0.167 RESID 79 (D): N 118.165 118.165 119.195 -1.030 RESID 79 (D): HA 4.353 4.353 4.473 -0.120 RESID 79 (D): C 179.289 179.289 178.219 1.070 RESID 79 (D): CA 57.245 57.245 57.091 0.154 RESID 79 (D): H 8.541 8.541 8.228 0.313 RESID 80 (A): N 122.362 122.362 123.168 -0.806 RESID 80 (A): HA 4.340 4.340 4.209 0.131 RESID 80 (A): C 179.265 179.265 180.066 -0.801 RESID 80 (A): CA 54.979 54.979 55.253 -0.274 RESID 80 (A): CB 18.254 18.254 18.432 -0.178 RESID 80 (A): H 7.727 7.727 7.978 -0.251 RESID 81 (Y): N 118.882 118.882 117.893 0.989 RESID 81 (Y): HA 4.115 4.115 4.258 -0.143 RESID 81 (Y): C 178.146 178.146 178.939 -0.793 RESID 81 (Y): CA 61.635 61.635 61.134 0.501 RESID 81 (Y): CB 38.115 38.115 38.168 -0.053 RESID 81 (Y): H 9.037 9.037 9.111 -0.074 RESID 82 (E): N 116.630 116.630 116.578 0.052 RESID 82 (E): HA 3.816 3.816 4.083 -0.267 RESID 82 (E): C 178.664 178.664 178.345 0.319 RESID 82 (E): CA 59.304 59.304 58.498 0.806 RESID 82 (E): CB 28.848 28.848 29.288 -0.440 RESID 82 (E): H 8.854 8.854 8.145 0.709 RESID 83 (S): N 114.004 114.004 116.267 -2.263 RESID 83 (S): HA 4.164 4.164 4.172 -0.008 RESID 83 (S): C 174.387 174.387 175.741 -1.354 RESID 83 (S): CA 61.038 61.038 60.742 0.296 RESID 83 (S): CB 63.152 63.152 63.146 0.006 RESID 83 (S): H 7.573 7.573 8.328 -0.755 RESID 84 (Y): N 117.323 117.323 118.549 -1.226 RESID 84 (Y): HA 4.595 4.595 4.648 -0.053 RESID 84 (Y): C 174.434 174.434 175.333 -0.899 RESID 84 (Y): CA 58.871 58.871 57.760 1.111 RESID 84 (Y): CB 41.746 41.746 39.134 2.612 RESID 84 (Y): H 7.319 7.319 8.332 -1.013 RESID 85 (C): N 118.762 118.762 119.756 -0.994 RESID 85 (C): HA 3.940 3.940 4.106 -0.166 RESID 85 (C): C 176.178 176.178 176.182 -0.004 RESID 85 (C): CA 58.817 58.817 61.959 -3.142 RESID 85 (C): CB 26.042 26.042 27.840 -1.798 RESID 85 (C): H 7.670 7.670 7.976 -0.306 RESID 86 (G): N 113.730 113.730 116.254 -2.524 RESID 86 (G): C 174.587 174.587 173.464 1.123 RESID 86 (G): CA 45.214 45.214 44.990 0.224 RESID 86 (G): H 10.799 10.799 8.898 1.901 RESID 87 (I): N 122.743 122.743 117.638 5.105 RESID 87 (I): HA 4.291 4.291 4.627 -0.336 RESID 87 (I): C 174.340 174.340 173.603 0.737 RESID 87 (I): CA 60.968 60.968 59.827 1.141 RESID 87 (I): CB 35.512 35.512 39.604 -4.092 RESID 87 (I): H 8.023 8.023 7.514 0.509 RESID 88 (D): N 125.059 125.059 125.042 0.017 RESID 88 (D): HA 4.750 4.750 5.033 -0.283 RESID 88 (D): C 175.895 175.895 175.163 0.732 RESID 88 (D): CA 54.319 54.319 53.740 0.579 RESID 88 (D): CB 41.692 41.692 42.112 -0.420 RESID 88 (D): H 8.127 8.127 8.986 -0.859 RESID 89 (D): N 117.971 117.971 117.681 0.290 RESID 89 (D): HA 4.822 4.822 4.744 0.078 RESID 89 (D): C 174.069 174.069 175.430 -1.361 RESID 89 (D): CA 52.369 52.369 51.877 0.492 RESID 89 (D): CB 43.625 43.625 42.831 0.794 RESID 89 (D): H 7.617 7.617 7.662 -0.045 RESID 90 (C): N 126.238 126.238 121.907 4.331 RESID 90 (C): C 175.636 175.636 175.468 0.168 RESID 90 (C): CA 56.215 56.215 57.687 -1.472 RESID 90 (C): H 8.936 8.936 8.562 0.374 RESID 91 (P): HA 4.460 4.460 4.317 0.143 RESID 91 (P): C 178.629 178.629 178.410 0.219 RESID 91 (P): CA 64.614 64.614 65.396 -0.782 RESID 91 (P): CB 32.208 32.208 32.125 0.083 RESID 92 (Q): N 119.363 119.363 118.235 1.128 RESID 92 (Q): HA 4.060 4.060 4.068 -0.008 RESID 92 (Q): C 178.181 178.181 178.307 -0.126 RESID 92 (Q): CA 57.837 57.837 59.024 -1.187 RESID 92 (Q): CB 28.252 28.252 27.838 0.414 RESID 92 (Q): H 8.253 8.253 8.552 -0.299 RESID 93 (C): N 124.725 124.725 116.299 8.426 RESID 93 (C): HA 4.269 4.269 4.432 -0.163 RESID 93 (C): C 177.180 177.180 176.531 0.649 RESID 93 (C): CA 64.366 64.366 62.282 2.084 RESID 93 (C): CB 30.379 30.379 26.439 3.940 RESID 93 (C): H 8.581 8.581 7.687 0.894 RESID 94 (S): N 113.467 113.467 113.707 -0.240 RESID 94 (S): HA 4.277 4.277 4.380 -0.103 RESID 94 (S): C 174.481 174.481 175.902 -1.421 RESID 94 (S): CA 59.432 59.432 60.824 -1.392 RESID 94 (S): CB 63.217 63.217 63.079 0.138 RESID 94 (S): H 7.753 7.753 7.727 0.026 RESID 95 (K): N 121.369 121.369 121.341 0.028 RESID 95 (K): HA 4.211 4.211 4.306 -0.095 RESID 95 (K): C 176.237 176.237 176.317 -0.080 RESID 95 (K): CA 56.622 56.622 56.608 0.014 RESID 95 (K): CB 32.756 32.756 33.410 -0.654 RESID 95 (K): H 7.520 7.520 7.708 -0.188 RESID 96 (Y): N 121.000 121.000 120.820 0.180 RESID 96 (Y): HA 4.559 4.559 4.592 -0.033 RESID 96 (Y): C 175.577 175.577 174.323 1.254 RESID 96 (Y): CA 58.039 58.039 57.722 0.317 RESID 96 (Y): CB 38.694 38.694 39.442 -0.748 RESID 96 (Y): H 8.005 8.005 7.820 0.185 RESID 97 (I): N 123.003 123.003 126.826 -3.823 RESID 97 (I): HA 4.120 4.120 4.094 0.026 RESID 97 (I): C 175.194 175.194 175.044 0.150 RESID 97 (I): CA 60.929 60.929 59.279 1.651 RESID 97 (I): CB 39.044 39.044 39.778 -0.734 RESID 97 (I): H 7.832 7.832 8.017 -0.185 RESID 98 (D): N 125.070 125.070 122.915 2.155 RESID 98 (D): HA 4.627 4.627 4.507 0.120 RESID 98 (D): C 174.976 174.976 175.007 -0.031 RESID 98 (D): CA 54.184 54.184 53.188 0.996 RESID 98 (D): CB 41.502 41.502 40.777 0.725 RESID 98 (D): H 8.245 8.245 8.215 0.030 N HA C CA CB H RESID 17 (E): -0.795 0.125 ----- ----- ----- -0.448 RESID 18 (Q): 0.297 -0.074 ----- ----- ----- 0.978 RESID 19 (W): 0.737 -0.113 0.973 0.803 0.822 0.034 RESID 20 (A): 0.403 -0.017 1.505 0.993 0.551 0.940 RESID 21 (M): 0.370 0.409 0.955 -1.528 -2.246 1.007 RESID 22 (Q): 1.060 0.088 2.014 0.066 0.196 0.525 RESID 23 (T): 0.070 -0.206 1.256 1.028 -1.194 0.285 RESID 24 (L): 3.115 -0.161 -0.347 0.768 -0.593 0.488 RESID 25 (M): 2.858 0.184 2.911 -2.728 -0.818 0.071 RESID 26 (G): 3.334 ----- -1.138 0.604 ----- 1.006 RESID 27 (S): -5.649 0.155 0.500 -1.468 1.113 -0.434 RESID 28 (G): 2.090 ----- -0.622 0.004 ----- -0.295 RESID 29 (V): 1.457 0.867 1.335 1.267 0.378 0.115 RESID 30 (L): -0.418 0.980 -0.350 -1.059 -0.568 -0.153 RESID 31 (A): 1.011 -0.173 -0.433 -0.022 1.166 0.688 RESID 32 (R): -2.130 0.542 3.155 0.656 -0.924 0.052 RESID 33 (C): 5.153 -0.498 -0.683 2.456 -1.985 -0.249 RESID 34 (R): -0.142 -0.217 0.548 0.632 0.416 -0.377 RESID 35 (I): 5.885 -0.141 1.295 1.176 0.520 1.781 RESID 36 (H): 3.078 -0.306 ----- ----- 0.214 0.497 RESID 37 (N): -1.097 -0.223 -1.372 2.727 -0.064 -0.425 RESID 38 (D): -4.506 -0.197 1.001 -0.161 -0.499 0.449 RESID 39 (V): 4.926 -0.047 -0.395 0.942 -0.708 0.618 RESID 40 (I): 0.159 -0.033 0.559 0.914 -0.962 0.265 RESID 41 (L): -2.687 0.225 0.738 -0.345 1.233 0.326 RESID 42 (D): -1.286 0.172 0.244 -0.024 -1.603 0.286 RESID 43 (S): 1.717 -0.568 0.790 1.901 0.279 -0.153 RESID 44 (G): 2.572 ----- -0.107 0.359 ----- 0.782 RESID 45 (N): 0.292 0.080 -0.061 -1.101 0.163 0.543 RESID 46 (D): 0.597 -0.019 0.592 -0.414 1.963 -0.047 RESID 47 (A): -3.121 -0.137 -0.030 0.432 -1.745 0.564 RESID 48 (S): 1.190 0.090 ----- 0.680 ----- 0.834 RESID 49 (S): ----- ----- 0.697 0.557 ----- ----- RESID 50 (A): 1.054 -0.121 -0.828 -0.044 0.398 -0.025 RESID 51 (Y): -0.550 0.077 0.895 2.079 -0.305 -1.108 RESID 52 (K): 1.565 0.024 0.378 0.968 ----- 0.170 RESID 53 (L): 1.937 0.188 -0.642 -0.515 -0.019 -0.528 RESID 54 (G): 22.248 ----- -1.237 0.590 ----- -0.013 RESID 55 (T): -1.484 0.227 -0.938 0.186 ----- -0.281 RESID 56 (Y): -0.089 -0.285 0.775 0.933 -0.295 -0.544 RESID 57 (L): -0.579 0.251 2.540 0.933 0.034 1.162 RESID 58 (Y): 5.896 -0.170 0.357 2.156 ----- 1.002 RESID 59 (Q): 2.415 0.411 3.276 ----- ----- 0.662 RESID 67 (F): ----- 0.357 0.391 -2.796 3.151 ----- RESID 68 (N): -2.875 ----- 0.168 2.042 0.636 1.101 RESID 69 (T): 11.272 0.355 -2.107 -2.632 3.649 -1.200 RESID 70 (L): -4.503 -1.241 -0.171 -1.039 -0.511 -0.126 RESID 71 (T): -0.773 -0.281 -1.096 -0.847 0.261 -0.477 RESID 72 (E): -0.556 0.067 0.918 -0.077 1.675 -0.221 RESID 73 (A): 1.107 -1.290 -0.592 -0.375 -0.386 -0.562 RESID 74 (R): -0.927 0.231 0.861 0.726 0.177 -0.090 RESID 75 (D): 1.936 0.016 0.441 0.163 -1.241 0.479 RESID 76 (A): -0.572 0.307 1.471 0.184 -0.333 0.051 RESID 77 (I): 4.429 -0.215 -1.089 1.788 0.558 -0.551 RESID 78 (K): 1.688 0.413 -0.247 0.752 0.906 0.167 RESID 79 (D): -1.030 -0.120 1.070 0.154 ----- 0.313 RESID 80 (A): -0.806 0.131 -0.801 -0.274 -0.178 -0.251 RESID 81 (Y): 0.989 -0.143 -0.793 0.501 -0.053 -0.074 RESID 82 (E): 0.052 -0.267 0.319 0.806 -0.440 0.709 RESID 83 (S): -2.263 -0.008 -1.354 0.296 0.006 -0.755 RESID 84 (Y): -1.226 -0.053 -0.899 1.111 2.612 -1.013 RESID 85 (C): -0.994 -0.166 -0.004 -3.142 -1.798 -0.306 RESID 86 (G): -2.524 ----- 1.123 0.224 ----- 1.901 RESID 87 (I): 5.105 -0.336 0.737 1.141 -4.092 0.509 RESID 88 (D): 0.017 -0.283 0.732 0.579 -0.420 -0.859 RESID 89 (D): 0.290 0.078 -1.361 0.492 0.794 -0.045 RESID 90 (C): 4.331 ----- 0.168 -1.472 ----- 0.374 RESID 91 (P): ----- 0.143 0.219 -0.782 0.083 ----- RESID 92 (Q): 1.128 -0.008 -0.126 -1.187 0.414 -0.299 RESID 93 (C): 8.426 -0.163 0.649 2.084 3.940 0.894 RESID 94 (S): -0.240 -0.103 -1.421 -1.392 0.138 0.026 RESID 95 (K): 0.028 -0.095 -0.080 0.014 -0.654 -0.188 RESID 96 (Y): 0.180 -0.033 1.254 0.317 -0.748 0.185 RESID 97 (I): -3.823 0.026 0.150 1.651 -0.734 -0.185 RESID 98 (D): 2.155 0.120 -0.031 0.996 0.725 0.030 DATA CS_STAT_INFO N RMS: 3.920 ppm Count: 72 Average Difference: -1.014 +/- 3.813 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 78 Average Difference: -0.017 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 71 Average Difference: -0.262 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 71 Average Difference: -0.245 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 60 Average Difference: -0.051 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 72 Average Difference: -0.147 +/- 0.618 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.172 0.158 RESID 17 (E): N 119.126 119.126 120.106 -0.980 RESID 17 (E): HA 4.329 4.329 4.263 0.066 RESID 17 (E): H 8.422 8.422 8.660 -0.238 RESID 18 (Q): N 120.450 120.450 118.878 1.572 RESID 18 (Q): HA 4.081 4.081 4.147 -0.066 RESID 18 (Q): H 8.729 8.729 8.568 0.161 RESID 19 (W): N 121.902 121.902 120.658 1.244 RESID 19 (W): HA 4.125 4.125 4.334 -0.209 RESID 19 (W): C 179.400 179.400 176.459 2.941 RESID 19 (W): CA 62.361 62.361 60.692 1.669 RESID 19 (W): CB 29.938 29.938 29.221 0.717 RESID 19 (W): H 8.561 8.561 8.091 0.470 RESID 20 (A): N 122.759 122.759 121.348 1.411 RESID 20 (A): HA 3.815 3.815 3.518 0.297 RESID 20 (A): C 180.433 180.433 179.249 1.184 RESID 20 (A): CA 55.619 55.619 54.360 1.259 RESID 20 (A): CB 18.474 18.474 18.492 -0.018 RESID 20 (A): H 8.828 8.828 7.272 1.556 RESID 21 (M): N 117.474 117.474 116.412 1.062 RESID 21 (M): HA 4.479 4.479 3.979 0.500 RESID 21 (M): C 178.744 178.744 178.367 0.377 RESID 21 (M): CA 56.778 56.778 58.640 -1.862 RESID 21 (M): CB 29.956 29.956 32.093 -2.137 RESID 21 (M): H 8.702 8.702 8.330 0.372 RESID 22 (Q): N 119.738 119.738 119.307 0.431 RESID 22 (Q): HA 4.025 4.025 3.847 0.178 RESID 22 (Q): C 180.104 180.104 178.538 1.566 RESID 22 (Q): CA 58.872 58.872 59.639 -0.767 RESID 22 (Q): CB 27.880 27.880 28.019 -0.139 RESID 22 (Q): H 8.531 8.531 7.374 1.157 RESID 23 (T): N 117.049 117.049 116.629 0.420 RESID 23 (T): HA 3.715 3.715 3.851 -0.136 RESID 23 (T): C 177.477 177.477 176.771 0.706 RESID 23 (T): CA 66.380 66.380 65.473 0.907 RESID 23 (T): CB 67.579 67.579 68.434 -0.855 RESID 23 (T): H 7.752 7.752 7.702 0.050 RESID 24 (L): N 125.735 125.735 121.531 4.204 RESID 24 (L): HA 3.731 3.731 3.891 -0.160 RESID 24 (L): C 178.544 178.544 179.315 -0.771 RESID 24 (L): CA 58.882 58.882 58.628 0.254 RESID 24 (L): CB 41.550 41.550 41.944 -0.395 RESID 24 (L): H 7.886 7.886 7.565 0.321 RESID 25 (M): N 118.622 118.622 118.559 0.063 RESID 25 (M): HA 4.717 4.717 4.243 0.474 RESID 25 (M): C 181.465 181.465 178.125 3.340 RESID 25 (M): CA 55.604 55.604 58.643 -3.039 RESID 25 (M): CB 32.071 32.071 32.624 -0.553 RESID 25 (M): H 8.619 8.619 8.510 0.109 RESID 26 (G): N 110.755 110.755 106.829 3.926 RESID 26 (G): C 174.662 174.662 175.469 -0.807 RESID 26 (G): CA 46.788 46.788 46.152 0.636 RESID 26 (G): H 8.953 8.953 8.166 0.787 RESID 27 (S): N 109.977 109.977 116.568 -6.591 RESID 27 (S): HA 4.422 4.422 4.260 0.162 RESID 27 (S): C 175.612 175.612 175.605 0.007 RESID 27 (S): CA 58.309 58.309 59.424 -1.115 RESID 27 (S): CB 64.423 64.423 63.485 0.938 RESID 27 (S): H 7.335 7.335 7.783 -0.448 RESID 28 (G): N 110.105 110.105 107.524 2.581 RESID 28 (G): C 174.029 174.029 174.871 -0.842 RESID 28 (G): CA 45.371 45.371 45.538 -0.167 RESID 28 (G): H 7.536 7.536 7.759 -0.223 RESID 29 (V): N 121.444 121.444 119.415 2.029 RESID 29 (V): HA 4.720 4.720 3.787 0.933 RESID 29 (V): C 177.149 177.149 175.867 1.282 RESID 29 (V): CA 66.474 66.474 64.577 1.897 RESID 29 (V): CB 32.694 32.694 32.145 0.549 RESID 29 (V): H 7.738 7.738 7.828 -0.090 RESID 30 (L): N 115.594 115.594 116.824 -1.230 RESID 30 (L): HA 5.349 5.349 4.253 1.096 RESID 30 (L): C 174.427 174.427 175.176 -0.749 RESID 30 (L): CA 52.231 52.231 53.403 -1.172 RESID 30 (L): CB 43.525 43.525 43.497 0.028 RESID 30 (L): H 7.090 7.090 7.313 -0.223 RESID 31 (A): N 122.020 122.020 121.850 0.170 RESID 31 (A): HA 4.539 4.539 4.698 -0.159 RESID 31 (A): C 175.130 175.130 175.215 -0.085 RESID 31 (A): CA 50.963 50.963 50.902 0.061 RESID 31 (A): CB 22.314 22.314 21.795 0.519 RESID 31 (A): H 8.981 8.981 8.697 0.284 RESID 32 (R): N 118.606 118.606 121.084 -2.478 RESID 32 (R): HA 5.342 5.342 4.554 0.788 RESID 32 (R): C 178.051 178.051 175.235 2.816 RESID 32 (R): CA 54.543 54.543 54.937 -0.394 RESID 32 (R): CB 31.485 31.485 33.477 -1.992 RESID 32 (R): H 8.223 8.223 8.264 -0.041 RESID 33 (C): N 125.750 125.750 121.293 4.457 RESID 33 (C): HA 4.117 4.117 4.549 -0.432 RESID 33 (C): C 175.978 175.978 176.504 -0.526 RESID 33 (C): CA 60.620 60.620 59.473 1.147 RESID 33 (C): CB 27.213 27.213 28.441 -1.228 RESID 33 (C): H 8.314 8.314 8.570 -0.256 RESID 34 (R): N 128.053 128.053 126.212 1.841 RESID 34 (R): HA 3.926 3.926 4.052 -0.126 RESID 34 (R): C 176.565 176.565 175.681 0.884 RESID 34 (R): CA 58.719 58.719 58.717 0.002 RESID 34 (R): CB 30.159 30.159 29.852 0.307 RESID 34 (R): H 8.578 8.578 8.884 -0.306 RESID 35 (I): N 122.502 122.502 117.124 5.378 RESID 35 (I): HA 3.843 3.843 4.142 -0.299 RESID 35 (I): C 176.028 176.028 175.061 0.967 RESID 35 (I): CA 62.035 62.035 61.165 0.870 RESID 35 (I): CB 39.125 39.125 38.158 0.967 RESID 35 (I): H 8.932 8.932 7.329 1.603 RESID 36 (H): N 121.974 121.974 118.688 3.286 RESID 36 (H): HA 4.569 4.569 4.849 -0.280 RESID 36 (H): CB 31.187 31.187 30.147 1.040 RESID 36 (H): H 8.078 8.078 7.643 0.435 RESID 37 (N): N 119.433 119.433 119.793 -0.360 RESID 37 (N): HA 4.399 4.399 4.683 -0.284 RESID 37 (N): C 173.906 173.906 174.356 -0.450 RESID 37 (N): CA 56.407 56.407 54.455 1.952 RESID 37 (N): CB 39.331 39.331 39.830 -0.499 RESID 37 (N): H 8.386 8.386 8.623 -0.237 RESID 38 (D): N 112.673 112.673 116.544 -3.871 RESID 38 (D): HA 4.385 4.385 4.852 -0.467 RESID 38 (D): C 175.841 175.841 174.590 1.251 RESID 38 (D): CA 53.983 53.983 53.889 0.094 RESID 38 (D): CB 40.263 40.263 40.268 -0.005 RESID 38 (D): H 8.880 8.880 8.104 0.776 RESID 39 (V): N 124.385 124.385 119.185 5.200 RESID 39 (V): HA 3.944 3.944 4.264 -0.320 RESID 39 (V): C 173.731 173.731 174.174 -0.443 RESID 39 (V): CA 63.514 63.514 60.090 3.424 RESID 39 (V): CB 32.408 32.408 35.098 -2.690 RESID 39 (V): H 8.253 8.253 7.486 0.767 RESID 40 (I): N 128.130 128.130 126.179 1.951 RESID 40 (I): HA 4.222 4.222 4.250 -0.028 RESID 40 (I): C 174.090 174.090 173.859 0.231 RESID 40 (I): CA 60.635 60.635 59.129 1.506 RESID 40 (I): CB 38.281 38.281 39.466 -1.185 RESID 40 (I): H 7.836 7.836 7.785 0.051 RESID 41 (L): N 124.924 124.924 127.828 -2.904 RESID 41 (L): HA 4.884 4.884 5.086 -0.202 RESID 41 (L): C 175.989 175.989 175.490 0.499 RESID 41 (L): CA 52.654 52.654 52.291 0.363 RESID 41 (L): CB 45.122 45.122 45.298 -0.176 RESID 41 (L): H 8.836 8.836 8.631 0.205 RESID 42 (D): N 119.247 119.247 120.447 -1.200 RESID 42 (D): HA 4.858 4.858 4.521 0.337 RESID 42 (D): C 176.128 176.128 175.224 0.904 RESID 42 (D): CA 53.328 53.328 54.895 -1.567 RESID 42 (D): CB 41.408 41.408 42.022 -0.614 RESID 42 (D): H 8.725 8.725 8.416 0.309 RESID 43 (S): N 123.344 123.344 121.200 2.144 RESID 43 (S): HA 4.178 4.178 4.628 -0.450 RESID 43 (S): C 176.291 176.291 175.237 1.054 RESID 43 (S): CA 60.431 60.431 58.388 2.043 RESID 43 (S): CB 64.943 64.943 64.571 0.372 RESID 43 (S): H 8.462 8.462 8.681 -0.219 RESID 44 (G): N 112.184 112.184 109.697 2.487 RESID 44 (G): C 174.525 174.525 173.911 0.614 RESID 44 (G): CA 45.368 45.368 44.906 0.463 RESID 44 (G): H 9.230 9.230 8.151 1.079 RESID 45 (N): N 119.774 119.774 118.035 1.739 RESID 45 (N): HA 4.681 4.681 4.870 -0.189 RESID 45 (N): C 174.866 174.866 174.413 0.453 RESID 45 (N): CA 52.807 52.807 52.243 0.564 RESID 45 (N): CB 39.241 39.241 40.406 -1.165 RESID 45 (N): H 8.486 8.486 7.872 0.614 RESID 46 (D): N 120.223 120.223 120.706 -0.483 RESID 46 (D): HA 4.367 4.367 4.429 -0.062 RESID 46 (D): C 177.272 177.272 176.048 1.224 RESID 46 (D): CA 54.869 54.869 55.273 -0.404 RESID 46 (D): CB 42.461 42.461 40.925 1.536 RESID 46 (D): H 8.387 8.387 8.588 -0.201 RESID 47 (A): N 126.587 126.587 129.260 -2.673 RESID 47 (A): HA 3.741 3.741 3.938 -0.197 RESID 47 (A): C 177.980 177.980 177.973 0.007 RESID 47 (A): CA 53.866 53.866 54.063 -0.197 RESID 47 (A): CB 16.554 16.554 18.837 -2.283 RESID 47 (A): H 8.747 8.747 8.354 0.393 RESID 48 (S): N 115.463 115.463 114.265 1.198 RESID 48 (S): HA 4.203 4.203 3.843 0.360 RESID 48 (S): CA 61.994 61.994 61.784 0.210 RESID 48 (S): H 8.973 8.973 8.298 0.675 RESID 49 (S): C 176.587 176.587 175.590 0.997 RESID 49 (S): CA 62.279 62.279 61.330 0.950 RESID 50 (A): N 125.775 125.775 124.477 1.298 RESID 50 (A): HA 4.076 4.076 4.020 0.056 RESID 50 (A): C 179.125 179.125 179.921 -0.796 RESID 50 (A): CA 54.822 54.822 54.895 -0.073 RESID 50 (A): CB 18.834 18.834 18.237 0.597 RESID 50 (A): H 7.620 7.620 7.282 0.338 RESID 51 (Y): N 117.562 117.562 117.402 0.160 RESID 51 (Y): HA 4.275 4.275 4.105 0.170 RESID 51 (Y): C 179.622 179.622 178.763 0.859 RESID 51 (Y): CA 60.966 60.966 59.185 1.781 RESID 51 (Y): CB 36.803 36.803 36.932 -0.129 RESID 51 (Y): H 7.397 7.397 8.152 -0.755 RESID 52 (K): N 121.441 121.441 120.478 0.963 RESID 52 (K): HA 4.103 4.103 4.114 -0.011 RESID 52 (K): C 179.041 179.041 179.191 -0.150 RESID 52 (K): CA 59.827 59.827 59.457 0.370 RESID 52 (K): H 8.332 8.332 8.166 0.166 RESID 53 (L): N 122.286 122.286 120.342 1.944 RESID 53 (L): HA 4.376 4.376 4.100 0.276 RESID 53 (L): C 178.373 178.373 178.956 -0.583 RESID 53 (L): CA 57.863 57.863 57.798 0.065 RESID 53 (L): CB 41.288 41.288 41.259 0.029 RESID 53 (L): H 7.671 7.671 8.458 -0.787 RESID 54 (G): N 127.824 127.824 106.622 21.202 RESID 54 (G): C 174.865 174.865 175.768 -0.903 RESID 54 (G): CA 47.971 47.971 47.241 0.730 RESID 54 (G): H 9.020 9.020 8.616 0.404 RESID 55 (T): N 117.961 117.961 118.298 -0.337 RESID 55 (T): HA 4.445 4.445 4.180 0.265 RESID 55 (T): C 175.188 175.188 176.489 -1.301 RESID 55 (T): CA 67.593 67.593 66.186 1.407 RESID 55 (T): H 8.123 8.123 8.355 -0.232 RESID 56 (Y): N 122.294 122.294 124.648 -2.354 RESID 56 (Y): HA 4.346 4.346 4.529 -0.183 RESID 56 (Y): C 177.909 177.909 178.120 -0.211 RESID 56 (Y): CA 61.147 61.147 61.176 -0.029 RESID 56 (Y): CB 37.981 37.981 38.550 -0.570 RESID 56 (Y): H 7.697 7.697 8.408 -0.711 RESID 57 (L): N 118.703 118.703 119.643 -0.940 RESID 57 (L): HA 3.914 3.914 3.934 -0.020 RESID 57 (L): C 180.087 180.087 179.097 0.990 RESID 57 (L): CA 57.780 57.780 57.551 0.229 RESID 57 (L): CB 42.026 42.026 41.374 0.652 RESID 57 (L): H 8.909 8.909 7.940 0.969 RESID 58 (Y): N 120.667 120.667 115.921 4.746 RESID 58 (Y): HA 4.209 4.209 4.360 -0.151 RESID 58 (Y): C 177.511 177.511 176.961 0.550 RESID 58 (Y): CA 61.641 61.641 60.409 1.232 RESID 58 (Y): H 8.971 8.971 8.097 0.874 RESID 59 (Q): N 119.344 119.344 116.279 3.065 RESID 59 (Q): HA 4.668 4.668 4.584 0.084 RESID 59 (Q): C 179.270 179.270 174.955 4.315 RESID 59 (Q): H 8.378 8.378 8.147 0.231 RESID 67 (F): HA 4.852 4.852 4.659 0.193 RESID 67 (F): C 175.889 175.889 174.539 1.350 RESID 67 (F): CA 55.576 55.576 56.399 -0.823 RESID 67 (F): CB 42.444 42.444 41.725 0.719 RESID 68 (N): N 120.775 120.775 120.699 0.076 RESID 68 (N): C 175.338 175.338 175.501 -0.163 RESID 68 (N): CA 55.092 55.092 52.983 2.109 RESID 68 (N): CB 40.006 40.006 39.326 0.680 RESID 68 (N): H 9.560 9.560 8.641 0.919 RESID 69 (T): N 127.914 127.914 119.358 8.556 RESID 69 (T): HA 4.732 4.732 4.320 0.412 RESID 69 (T): C 173.530 173.530 174.915 -1.385 RESID 69 (T): CA 58.877 58.877 62.765 -3.888 RESID 69 (T): CB 73.620 73.620 69.605 4.015 RESID 69 (T): H 7.237 7.237 8.585 -1.348 RESID 70 (L): N 122.013 122.013 129.161 -7.148 RESID 70 (L): HA 3.005 3.005 4.406 -1.401 RESID 70 (L): C 178.252 178.252 177.965 0.287 RESID 70 (L): CA 56.721 56.721 57.231 -0.510 RESID 70 (L): CB 41.199 41.199 41.642 -0.442 RESID 70 (L): H 8.614 8.614 8.876 -0.262 RESID 71 (T): N 114.041 114.041 114.798 -0.757 RESID 71 (T): HA 3.620 3.620 3.930 -0.310 RESID 71 (T): C 175.400 175.400 176.678 -1.278 RESID 71 (T): CA 66.405 66.405 66.134 0.271 RESID 71 (T): CB 68.517 68.517 67.900 0.617 RESID 71 (T): H 7.694 7.694 8.337 -0.643 RESID 72 (E): N 120.141 120.141 121.488 -1.347 RESID 72 (E): HA 3.997 3.997 3.935 0.062 RESID 72 (E): C 178.982 178.982 178.305 0.677 RESID 72 (E): CA 59.250 59.250 59.505 -0.256 RESID 72 (E): CB 30.907 30.907 29.229 1.678 RESID 72 (E): H 7.514 7.514 7.524 -0.010 RESID 73 (A): N 123.400 123.400 122.548 0.852 RESID 73 (A): HA 2.167 2.167 3.908 -1.741 RESID 73 (A): C 178.959 178.959 179.056 -0.097 RESID 73 (A): CA 54.323 54.323 55.426 -1.103 RESID 73 (A): CB 17.561 17.561 18.514 -0.953 RESID 73 (A): H 6.788 6.788 7.527 -0.739 RESID 74 (R): N 116.272 116.272 117.114 -0.842 RESID 74 (R): HA 3.887 3.887 3.534 0.353 RESID 74 (R): C 179.230 179.230 177.885 1.345 RESID 74 (R): CA 60.442 60.442 59.076 1.366 RESID 74 (R): CB 29.878 29.878 29.422 0.456 RESID 74 (R): H 8.145 8.145 8.488 -0.343 RESID 75 (D): N 120.487 120.487 119.786 0.701 RESID 75 (D): HA 4.446 4.446 4.486 -0.040 RESID 75 (D): C 178.040 178.040 177.764 0.276 RESID 75 (D): CA 57.166 57.166 56.662 0.504 RESID 75 (D): CB 39.687 39.687 40.267 -0.581 RESID 75 (D): H 8.594 8.594 8.080 0.514 RESID 76 (A): N 122.773 122.773 123.605 -0.832 RESID 76 (A): HA 4.345 4.345 4.079 0.266 RESID 76 (A): C 181.221 181.221 179.364 1.857 RESID 76 (A): CA 55.245 55.245 55.413 -0.168 RESID 76 (A): CB 18.316 18.316 18.692 -0.376 RESID 76 (A): H 7.668 7.668 7.757 -0.089 RESID 77 (I): N 120.254 120.254 114.965 5.289 RESID 77 (I): HA 3.632 3.632 3.910 -0.278 RESID 77 (I): C 176.567 176.567 177.360 -0.793 RESID 77 (I): CA 66.365 66.365 63.805 2.560 RESID 77 (I): CB 37.947 37.947 36.636 1.311 RESID 77 (I): H 7.724 7.724 8.381 -0.657 RESID 78 (K): N 122.773 122.773 121.170 1.603 RESID 78 (K): HA 4.265 4.265 3.937 0.328 RESID 78 (K): C 178.382 178.382 178.269 0.113 RESID 78 (K): CA 60.442 60.442 59.089 1.353 RESID 78 (K): CB 33.021 33.021 31.629 1.392 RESID 78 (K): H 8.465 8.465 8.030 0.435 RESID 79 (D): N 118.165 118.165 119.492 -1.327 RESID 79 (D): HA 4.353 4.353 4.469 -0.116 RESID 79 (D): C 179.289 179.289 178.143 1.146 RESID 79 (D): CA 57.245 57.245 57.373 -0.128 RESID 79 (D): H 8.541 8.541 8.064 0.477 RESID 80 (A): N 122.362 122.362 122.734 -0.372 RESID 80 (A): HA 4.340 4.340 4.076 0.264 RESID 80 (A): C 179.265 179.265 179.889 -0.624 RESID 80 (A): CA 54.979 54.979 55.551 -0.572 RESID 80 (A): CB 18.254 18.254 18.724 -0.470 RESID 80 (A): H 7.727 7.727 8.353 -0.626 RESID 81 (Y): N 118.882 118.882 118.521 0.361 RESID 81 (Y): HA 4.115 4.115 4.266 -0.151 RESID 81 (Y): C 178.146 178.146 178.685 -0.539 RESID 81 (Y): CA 61.635 61.635 61.030 0.605 RESID 81 (Y): CB 38.115 38.115 38.093 0.023 RESID 81 (Y): H 9.037 9.037 9.131 -0.094 RESID 82 (E): N 116.630 116.630 117.858 -1.228 RESID 82 (E): HA 3.816 3.816 4.125 -0.309 RESID 82 (E): C 178.664 178.664 177.958 0.706 RESID 82 (E): CA 59.304 59.304 58.527 0.777 RESID 82 (E): CB 28.848 28.848 29.560 -0.712 RESID 82 (E): H 8.854 8.854 7.911 0.943 RESID 83 (S): N 114.004 114.004 114.626 -0.622 RESID 83 (S): HA 4.164 4.164 4.269 -0.105 RESID 83 (S): C 174.387 174.387 176.098 -1.711 RESID 83 (S): CA 61.038 61.038 60.654 0.384 RESID 83 (S): CB 63.152 63.152 63.615 -0.463 RESID 83 (S): H 7.573 7.573 8.120 -0.547 RESID 84 (Y): N 117.323 117.323 118.774 -1.451 RESID 84 (Y): HA 4.595 4.595 4.711 -0.116 RESID 84 (Y): C 174.434 174.434 175.398 -0.964 RESID 84 (Y): CA 58.871 58.871 57.235 1.636 RESID 84 (Y): CB 41.746 41.746 38.606 3.140 RESID 84 (Y): H 7.319 7.319 8.469 -1.150 RESID 85 (C): N 118.762 118.762 120.589 -1.827 RESID 85 (C): HA 3.940 3.940 4.024 -0.084 RESID 85 (C): C 176.178 176.178 175.712 0.466 RESID 85 (C): CA 58.817 58.817 62.002 -3.184 RESID 85 (C): CB 26.042 26.042 27.743 -1.701 RESID 85 (C): H 7.670 7.670 7.853 -0.183 RESID 86 (G): N 113.730 113.730 116.143 -2.413 RESID 86 (G): C 174.587 174.587 173.995 0.592 RESID 86 (G): CA 45.214 45.214 44.976 0.238 RESID 86 (G): H 10.799 10.799 8.592 2.207 RESID 87 (I): N 122.743 122.743 122.814 -0.071 RESID 87 (I): HA 4.291 4.291 4.401 -0.110 RESID 87 (I): C 174.340 174.340 174.474 -0.134 RESID 87 (I): CA 60.968 60.968 60.356 0.612 RESID 87 (I): CB 35.512 35.512 37.842 -2.330 RESID 87 (I): H 8.023 8.023 8.241 -0.218 RESID 88 (D): N 125.059 125.059 125.392 -0.333 RESID 88 (D): HA 4.750 4.750 4.893 -0.143 RESID 88 (D): C 175.895 175.895 175.159 0.736 RESID 88 (D): CA 54.319 54.319 54.199 0.120 RESID 88 (D): CB 41.692 41.692 42.988 -1.296 RESID 88 (D): H 8.127 8.127 8.822 -0.695 RESID 89 (D): N 117.971 117.971 115.746 2.225 RESID 89 (D): HA 4.822 4.822 4.666 0.156 RESID 89 (D): C 174.069 174.069 175.315 -1.246 RESID 89 (D): CA 52.369 52.369 52.877 -0.508 RESID 89 (D): CB 43.625 43.625 42.858 0.766 RESID 89 (D): H 7.617 7.617 7.547 0.070 RESID 90 (C): N 126.238 126.238 119.806 6.432 RESID 90 (C): C 175.636 175.636 175.546 0.090 RESID 90 (C): CA 56.215 56.215 56.005 0.210 RESID 90 (C): H 8.936 8.936 8.666 0.270 RESID 91 (P): HA 4.460 4.460 4.356 0.104 RESID 91 (P): C 178.629 178.629 178.175 0.454 RESID 91 (P): CA 64.614 64.614 64.983 -0.369 RESID 91 (P): CB 32.208 32.208 32.160 0.048 RESID 92 (Q): N 119.363 119.363 118.347 1.016 RESID 92 (Q): HA 4.060 4.060 4.229 -0.169 RESID 92 (Q): C 178.181 178.181 178.114 0.067 RESID 92 (Q): CA 57.837 57.837 59.492 -1.655 RESID 92 (Q): CB 28.252 28.252 28.192 0.061 RESID 92 (Q): H 8.253 8.253 8.914 -0.661 RESID 93 (C): N 124.725 124.725 114.194 10.531 RESID 93 (C): HA 4.269 4.269 4.653 -0.384 RESID 93 (C): C 177.180 177.180 176.376 0.804 RESID 93 (C): CA 64.366 64.366 59.441 4.925 RESID 93 (C): CB 30.379 30.379 26.177 4.202 RESID 93 (C): H 8.581 8.581 8.326 0.255 RESID 94 (S): N 113.467 113.467 116.295 -2.828 RESID 94 (S): HA 4.277 4.277 4.346 -0.069 RESID 94 (S): C 174.481 174.481 176.147 -1.666 RESID 94 (S): CA 59.432 59.432 61.100 -1.668 RESID 94 (S): CB 63.217 63.217 63.302 -0.085 RESID 94 (S): H 7.753 7.753 8.269 -0.516 RESID 95 (K): N 121.369 121.369 120.948 0.421 RESID 95 (K): HA 4.211 4.211 4.201 0.010 RESID 95 (K): C 176.237 176.237 176.615 -0.378 RESID 95 (K): CA 56.622 56.622 56.525 0.097 RESID 95 (K): CB 32.756 32.756 33.035 -0.279 RESID 95 (K): H 7.520 7.520 7.482 0.038 RESID 96 (Y): N 121.000 121.000 121.428 -0.428 RESID 96 (Y): HA 4.559 4.559 4.351 0.208 RESID 96 (Y): C 175.577 175.577 174.559 1.018 RESID 96 (Y): CA 58.039 58.039 59.636 -1.597 RESID 96 (Y): CB 38.694 38.694 37.976 0.718 RESID 96 (Y): H 8.005 8.005 7.698 0.307 RESID 97 (I): N 123.003 123.003 126.807 -3.804 RESID 97 (I): HA 4.120 4.120 4.259 -0.139 RESID 97 (I): C 175.194 175.194 174.237 0.957 RESID 97 (I): CA 60.929 60.929 59.984 0.945 RESID 97 (I): CB 39.044 39.044 41.879 -2.835 RESID 97 (I): H 7.832 7.832 7.665 0.167 RESID 98 (D): N 125.070 125.070 127.331 -2.261 RESID 98 (D): HA 4.627 4.627 4.675 -0.048 RESID 98 (D): C 174.976 174.976 175.339 -0.363 RESID 98 (D): CA 54.184 54.184 53.923 0.261 RESID 98 (D): CB 41.502 41.502 41.025 0.477 RESID 98 (D): H 8.245 8.245 8.339 -0.094 N HA C CA CB H RESID 17 (E): -0.980 0.066 ----- ----- ----- -0.238 RESID 18 (Q): 1.572 -0.066 ----- ----- ----- 0.161 RESID 19 (W): 1.244 -0.209 2.941 1.669 0.717 0.470 RESID 20 (A): 1.411 0.297 1.184 1.259 -0.018 1.556 RESID 21 (M): 1.062 0.500 0.377 -1.862 -2.137 0.372 RESID 22 (Q): 0.431 0.178 1.566 -0.767 -0.139 1.157 RESID 23 (T): 0.420 -0.136 0.706 0.907 -0.855 0.050 RESID 24 (L): 4.204 -0.160 -0.771 0.254 -0.395 0.321 RESID 25 (M): 0.063 0.474 3.340 -3.039 -0.553 0.109 RESID 26 (G): 3.926 ----- -0.807 0.636 ----- 0.787 RESID 27 (S): -6.591 0.162 0.007 -1.115 0.938 -0.448 RESID 28 (G): 2.581 ----- -0.842 -0.167 ----- -0.223 RESID 29 (V): 2.029 0.933 1.282 1.897 0.549 -0.090 RESID 30 (L): -1.230 1.096 -0.749 -1.172 0.028 -0.223 RESID 31 (A): 0.170 -0.159 -0.085 0.061 0.519 0.284 RESID 32 (R): -2.478 0.788 2.816 -0.394 -1.992 -0.041 RESID 33 (C): 4.457 -0.432 -0.526 1.147 -1.228 -0.256 RESID 34 (R): 1.841 -0.126 0.884 0.002 0.307 -0.306 RESID 35 (I): 5.378 -0.299 0.967 0.870 0.967 1.603 RESID 36 (H): 3.286 -0.280 ----- ----- 1.040 0.435 RESID 37 (N): -0.360 -0.284 -0.450 1.952 -0.499 -0.237 RESID 38 (D): -3.871 -0.467 1.251 0.094 -0.005 0.776 RESID 39 (V): 5.200 -0.320 -0.443 3.424 -2.690 0.767 RESID 40 (I): 1.951 -0.028 0.231 1.506 -1.185 0.051 RESID 41 (L): -2.904 -0.202 0.499 0.363 -0.176 0.205 RESID 42 (D): -1.200 0.337 0.904 -1.567 -0.614 0.309 RESID 43 (S): 2.144 -0.450 1.054 2.043 0.372 -0.219 RESID 44 (G): 2.487 ----- 0.614 0.463 ----- 1.079 RESID 45 (N): 1.739 -0.189 0.453 0.564 -1.165 0.614 RESID 46 (D): -0.483 -0.062 1.224 -0.404 1.536 -0.201 RESID 47 (A): -2.673 -0.197 0.007 -0.197 -2.283 0.393 RESID 48 (S): 1.198 0.360 ----- 0.210 ----- 0.675 RESID 49 (S): ----- ----- 0.997 0.950 ----- ----- RESID 50 (A): 1.298 0.056 -0.796 -0.073 0.597 0.338 RESID 51 (Y): 0.160 0.170 0.859 1.781 -0.129 -0.755 RESID 52 (K): 0.963 -0.011 -0.150 0.370 ----- 0.166 RESID 53 (L): 1.944 0.276 -0.583 0.065 0.029 -0.787 RESID 54 (G): 21.202 ----- -0.903 0.730 ----- 0.404 RESID 55 (T): -0.337 0.265 -1.301 1.407 ----- -0.232 RESID 56 (Y): -2.354 -0.183 -0.211 -0.029 -0.570 -0.711 RESID 57 (L): -0.940 -0.020 0.990 0.229 0.652 0.969 RESID 58 (Y): 4.746 -0.151 0.550 1.232 ----- 0.874 RESID 59 (Q): 3.065 0.084 4.315 ----- ----- 0.231 RESID 67 (F): ----- 0.193 1.350 -0.823 0.719 ----- RESID 68 (N): 0.076 ----- -0.163 2.109 0.680 0.919 RESID 69 (T): 8.556 0.412 -1.385 -3.888 4.015 -1.348 RESID 70 (L): -7.148 -1.401 0.287 -0.510 -0.442 -0.262 RESID 71 (T): -0.757 -0.310 -1.278 0.271 0.617 -0.643 RESID 72 (E): -1.347 0.062 0.677 -0.256 1.678 -0.010 RESID 73 (A): 0.852 -1.741 -0.097 -1.103 -0.953 -0.739 RESID 74 (R): -0.842 0.353 1.345 1.366 0.456 -0.343 RESID 75 (D): 0.701 -0.040 0.276 0.504 -0.581 0.514 RESID 76 (A): -0.832 0.266 1.857 -0.168 -0.376 -0.089 RESID 77 (I): 5.289 -0.278 -0.793 2.560 1.311 -0.657 RESID 78 (K): 1.603 0.328 0.113 1.353 1.392 0.435 RESID 79 (D): -1.327 -0.116 1.146 -0.128 ----- 0.477 RESID 80 (A): -0.372 0.264 -0.624 -0.572 -0.470 -0.626 RESID 81 (Y): 0.361 -0.151 -0.539 0.605 0.023 -0.094 RESID 82 (E): -1.228 -0.309 0.706 0.777 -0.712 0.943 RESID 83 (S): -0.622 -0.105 -1.711 0.384 -0.463 -0.547 RESID 84 (Y): -1.451 -0.116 -0.964 1.636 3.140 -1.150 RESID 85 (C): -1.827 -0.084 0.466 -3.184 -1.701 -0.183 RESID 86 (G): -2.413 ----- 0.592 0.238 ----- 2.207 RESID 87 (I): -0.071 -0.110 -0.134 0.612 -2.330 -0.218 RESID 88 (D): -0.333 -0.143 0.736 0.120 -1.296 -0.695 RESID 89 (D): 2.225 0.156 -1.246 -0.508 0.766 0.070 RESID 90 (C): 6.432 ----- 0.090 0.210 ----- 0.270 RESID 91 (P): ----- 0.104 0.454 -0.369 0.048 ----- RESID 92 (Q): 1.016 -0.169 0.067 -1.655 0.061 -0.661 RESID 93 (C): 10.531 -0.384 0.804 4.925 4.202 0.255 RESID 94 (S): -2.828 -0.069 -1.666 -1.668 -0.085 -0.516 RESID 95 (K): 0.421 0.010 -0.378 0.097 -0.279 0.038 RESID 96 (Y): -0.428 0.208 1.018 -1.597 0.718 0.307 RESID 97 (I): -3.804 -0.139 0.957 0.945 -2.835 0.167 RESID 98 (D): -2.261 -0.048 -0.363 0.261 0.477 -0.094 DATA CS_STAT_INFO N RMS: 3.910 ppm Count: 72 Average Difference: -0.888 +/- 3.834 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 78 Average Difference: -0.009 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 71 Average Difference: -0.324 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 71 Average Difference: -0.251 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 60 Average Difference: 0.010 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 72 Average Difference: -0.110 +/- 0.640 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.089 0.241 RESID 17 (E): N 119.126 119.126 120.646 -1.520 RESID 17 (E): HA 4.329 4.329 4.206 0.123 RESID 17 (E): H 8.422 8.422 8.556 -0.134 RESID 18 (Q): N 120.450 120.450 118.741 1.709 RESID 18 (Q): HA 4.081 4.081 4.189 -0.108 RESID 18 (Q): H 8.729 8.729 8.751 -0.021 RESID 19 (W): N 121.902 121.902 120.700 1.202 RESID 19 (W): HA 4.125 4.125 4.348 -0.223 RESID 19 (W): C 179.400 179.400 177.097 2.303 RESID 19 (W): CA 62.361 62.361 61.083 1.278 RESID 19 (W): CB 29.938 29.938 29.325 0.613 RESID 19 (W): H 8.561 8.561 8.112 0.449 RESID 20 (A): N 122.759 122.759 121.081 1.678 RESID 20 (A): HA 3.815 3.815 3.827 -0.012 RESID 20 (A): C 180.433 180.433 179.226 1.207 RESID 20 (A): CA 55.619 55.619 54.649 0.970 RESID 20 (A): CB 18.474 18.474 18.056 0.418 RESID 20 (A): H 8.828 8.828 7.724 1.104 RESID 21 (M): N 117.474 117.474 117.985 -0.511 RESID 21 (M): HA 4.479 4.479 4.017 0.462 RESID 21 (M): C 178.744 178.744 178.318 0.426 RESID 21 (M): CA 56.778 56.778 58.296 -1.518 RESID 21 (M): CB 29.956 29.956 31.872 -1.916 RESID 21 (M): H 8.702 8.702 7.843 0.859 RESID 22 (Q): N 119.738 119.738 120.011 -0.273 RESID 22 (Q): HA 4.025 4.025 3.841 0.183 RESID 22 (Q): C 180.104 180.104 178.488 1.616 RESID 22 (Q): CA 58.872 58.872 59.757 -0.885 RESID 22 (Q): CB 27.880 27.880 28.066 -0.186 RESID 22 (Q): H 8.531 8.531 7.652 0.879 RESID 23 (T): N 117.049 117.049 116.155 0.894 RESID 23 (T): HA 3.715 3.715 3.901 -0.186 RESID 23 (T): C 177.477 177.477 176.519 0.958 RESID 23 (T): CA 66.380 66.380 65.645 0.735 RESID 23 (T): CB 67.579 67.579 68.481 -0.902 RESID 23 (T): H 7.752 7.752 7.664 0.088 RESID 24 (L): N 125.735 125.735 122.321 3.414 RESID 24 (L): HA 3.731 3.731 3.882 -0.151 RESID 24 (L): C 178.544 178.544 179.289 -0.745 RESID 24 (L): CA 58.882 58.882 58.233 0.649 RESID 24 (L): CB 41.550 41.550 41.924 -0.374 RESID 24 (L): H 7.886 7.886 7.521 0.365 RESID 25 (M): N 118.622 118.622 117.369 1.253 RESID 25 (M): HA 4.717 4.717 4.438 0.279 RESID 25 (M): C 181.465 181.465 178.214 3.251 RESID 25 (M): CA 55.604 55.604 58.326 -2.722 RESID 25 (M): CB 32.071 32.071 32.791 -0.720 RESID 25 (M): H 8.619 8.619 8.521 0.098 RESID 26 (G): N 110.755 110.755 107.789 2.966 RESID 26 (G): C 174.662 174.662 175.632 -0.970 RESID 26 (G): CA 46.788 46.788 46.225 0.563 RESID 26 (G): H 8.953 8.953 8.081 0.872 RESID 27 (S): N 109.977 109.977 114.969 -4.992 RESID 27 (S): HA 4.422 4.422 4.223 0.199 RESID 27 (S): C 175.612 175.612 175.702 -0.090 RESID 27 (S): CA 58.309 58.309 58.898 -0.589 RESID 27 (S): CB 64.423 64.423 63.477 0.946 RESID 27 (S): H 7.335 7.335 7.653 -0.318 RESID 28 (G): N 110.105 110.105 109.283 0.822 RESID 28 (G): C 174.029 174.029 174.732 -0.703 RESID 28 (G): CA 45.371 45.371 45.423 -0.053 RESID 28 (G): H 7.536 7.536 7.772 -0.236 RESID 29 (V): N 121.444 121.444 118.965 2.479 RESID 29 (V): HA 4.720 4.720 3.819 0.901 RESID 29 (V): C 177.149 177.149 175.941 1.208 RESID 29 (V): CA 66.474 66.474 64.631 1.843 RESID 29 (V): CB 32.694 32.694 32.675 0.019 RESID 29 (V): H 7.738 7.738 7.665 0.073 RESID 30 (L): N 115.594 115.594 117.046 -1.452 RESID 30 (L): HA 5.349 5.349 4.555 0.794 RESID 30 (L): C 174.427 174.427 174.830 -0.403 RESID 30 (L): CA 52.231 52.231 53.615 -1.384 RESID 30 (L): CB 43.525 43.525 44.854 -1.329 RESID 30 (L): H 7.090 7.090 7.287 -0.197 RESID 31 (A): N 122.020 122.020 121.281 0.739 RESID 31 (A): HA 4.539 4.539 4.679 -0.140 RESID 31 (A): C 175.130 175.130 175.751 -0.621 RESID 31 (A): CA 50.963 50.963 51.053 -0.090 RESID 31 (A): CB 22.314 22.314 20.982 1.332 RESID 31 (A): H 8.981 8.981 8.532 0.449 RESID 32 (R): N 118.606 118.606 121.956 -3.350 RESID 32 (R): HA 5.342 5.342 4.684 0.658 RESID 32 (R): C 178.051 178.051 175.073 2.978 RESID 32 (R): CA 54.543 54.543 54.861 -0.318 RESID 32 (R): CB 31.485 31.485 33.921 -2.436 RESID 32 (R): H 8.223 8.223 8.389 -0.166 RESID 33 (C): N 125.750 125.750 120.602 5.148 RESID 33 (C): HA 4.117 4.117 4.510 -0.393 RESID 33 (C): C 175.978 175.978 176.190 -0.212 RESID 33 (C): CA 60.620 60.620 58.535 2.085 RESID 33 (C): CB 27.213 27.213 29.101 -1.888 RESID 33 (C): H 8.314 8.314 8.593 -0.279 RESID 34 (R): N 128.053 128.053 125.947 2.106 RESID 34 (R): HA 3.926 3.926 4.194 -0.268 RESID 34 (R): C 176.565 176.565 175.615 0.950 RESID 34 (R): CA 58.719 58.719 57.975 0.744 RESID 34 (R): CB 30.159 30.159 29.397 0.762 RESID 34 (R): H 8.578 8.578 8.960 -0.382 RESID 35 (I): N 122.502 122.502 116.635 5.867 RESID 35 (I): HA 3.843 3.843 4.160 -0.318 RESID 35 (I): C 176.028 176.028 175.174 0.854 RESID 35 (I): CA 62.035 62.035 61.561 0.474 RESID 35 (I): CB 39.125 39.125 38.145 0.980 RESID 35 (I): H 8.932 8.932 7.470 1.462 RESID 36 (H): N 121.974 121.974 113.284 8.690 RESID 36 (H): HA 4.569 4.569 4.866 -0.297 RESID 36 (H): CB 31.187 31.187 30.312 0.875 RESID 36 (H): H 8.078 8.078 7.060 1.018 RESID 37 (N): N 119.433 119.433 120.260 -0.827 RESID 37 (N): HA 4.399 4.399 4.582 -0.183 RESID 37 (N): C 173.906 173.906 175.046 -1.140 RESID 37 (N): CA 56.407 56.407 53.733 2.674 RESID 37 (N): CB 39.331 39.331 39.164 0.167 RESID 37 (N): H 8.386 8.386 8.421 -0.035 RESID 38 (D): N 112.673 112.673 116.815 -4.142 RESID 38 (D): HA 4.385 4.385 4.618 -0.233 RESID 38 (D): C 175.841 175.841 175.685 0.156 RESID 38 (D): CA 53.983 53.983 53.752 0.231 RESID 38 (D): CB 40.263 40.263 40.266 -0.003 RESID 38 (D): H 8.880 8.880 8.274 0.606 RESID 39 (V): N 124.385 124.385 119.507 4.878 RESID 39 (V): HA 3.944 3.944 4.047 -0.103 RESID 39 (V): C 173.731 173.731 174.386 -0.655 RESID 39 (V): CA 63.514 63.514 60.679 2.835 RESID 39 (V): CB 32.408 32.408 34.854 -2.446 RESID 39 (V): H 8.253 8.253 7.282 0.971 RESID 40 (I): N 128.130 128.130 124.982 3.148 RESID 40 (I): HA 4.222 4.222 4.135 0.087 RESID 40 (I): C 174.090 174.090 173.686 0.404 RESID 40 (I): CA 60.635 60.635 59.528 1.107 RESID 40 (I): CB 38.281 38.281 39.477 -1.196 RESID 40 (I): H 7.836 7.836 7.742 0.094 RESID 41 (L): N 124.924 124.924 129.229 -4.305 RESID 41 (L): HA 4.884 4.884 4.773 0.111 RESID 41 (L): C 175.989 175.989 175.048 0.941 RESID 41 (L): CA 52.654 52.654 53.476 -0.822 RESID 41 (L): CB 45.122 45.122 45.846 -0.724 RESID 41 (L): H 8.836 8.836 8.811 0.025 RESID 42 (D): N 119.247 119.247 122.542 -3.295 RESID 42 (D): HA 4.858 4.858 4.375 0.483 RESID 42 (D): C 176.128 176.128 176.071 0.057 RESID 42 (D): CA 53.328 53.328 54.491 -1.163 RESID 42 (D): CB 41.408 41.408 42.243 -0.835 RESID 42 (D): H 8.725 8.725 8.606 0.119 RESID 43 (S): N 123.344 123.344 122.595 0.749 RESID 43 (S): HA 4.178 4.178 4.489 -0.311 RESID 43 (S): C 176.291 176.291 175.424 0.867 RESID 43 (S): CA 60.431 60.431 59.740 0.691 RESID 43 (S): CB 64.943 64.943 63.895 1.048 RESID 43 (S): H 8.462 8.462 8.831 -0.369 RESID 44 (G): N 112.184 112.184 110.071 2.113 RESID 44 (G): C 174.525 174.525 173.907 0.618 RESID 44 (G): CA 45.368 45.368 45.037 0.331 RESID 44 (G): H 9.230 9.230 8.634 0.596 RESID 45 (N): N 119.774 119.774 117.953 1.821 RESID 45 (N): HA 4.681 4.681 4.864 -0.183 RESID 45 (N): C 174.866 174.866 174.256 0.610 RESID 45 (N): CA 52.807 52.807 52.329 0.478 RESID 45 (N): CB 39.241 39.241 41.049 -1.808 RESID 45 (N): H 8.486 8.486 8.077 0.409 RESID 46 (D): N 120.223 120.223 120.456 -0.233 RESID 46 (D): HA 4.367 4.367 4.450 -0.083 RESID 46 (D): C 177.272 177.272 176.113 1.159 RESID 46 (D): CA 54.869 54.869 54.828 0.041 RESID 46 (D): CB 42.461 42.461 40.270 2.191 RESID 46 (D): H 8.387 8.387 8.617 -0.230 RESID 47 (A): N 126.587 126.587 129.586 -2.999 RESID 47 (A): HA 3.741 3.741 4.086 -0.345 RESID 47 (A): C 177.980 177.980 178.439 -0.459 RESID 47 (A): CA 53.866 53.866 53.671 0.195 RESID 47 (A): CB 16.554 16.554 18.493 -1.939 RESID 47 (A): H 8.747 8.747 8.366 0.381 RESID 48 (S): N 115.463 115.463 114.233 1.230 RESID 48 (S): HA 4.203 4.203 3.886 0.317 RESID 48 (S): CA 61.994 61.994 61.404 0.590 RESID 48 (S): H 8.973 8.973 8.157 0.816 RESID 49 (S): C 176.587 176.587 176.026 0.561 RESID 49 (S): CA 62.279 62.279 61.650 0.629 RESID 50 (A): N 125.775 125.775 123.819 1.956 RESID 50 (A): HA 4.076 4.076 4.473 -0.397 RESID 50 (A): C 179.125 179.125 180.460 -1.335 RESID 50 (A): CA 54.822 54.822 54.487 0.335 RESID 50 (A): CB 18.834 18.834 18.246 0.588 RESID 50 (A): H 7.620 7.620 7.562 0.058 RESID 51 (Y): N 117.562 117.562 118.912 -1.350 RESID 51 (Y): HA 4.275 4.275 4.227 0.048 RESID 51 (Y): C 179.622 179.622 178.342 1.280 RESID 51 (Y): CA 60.966 60.966 60.429 0.537 RESID 51 (Y): CB 36.803 36.803 37.853 -1.050 RESID 51 (Y): H 7.397 7.397 8.898 -1.501 RESID 52 (K): N 121.441 121.441 120.712 0.729 RESID 52 (K): HA 4.103 4.103 4.056 0.047 RESID 52 (K): C 179.041 179.041 179.176 -0.135 RESID 52 (K): CA 59.827 59.827 59.584 0.243 RESID 52 (K): H 8.332 8.332 8.258 0.074 RESID 53 (L): N 122.286 122.286 119.711 2.575 RESID 53 (L): HA 4.376 4.376 4.415 -0.039 RESID 53 (L): C 178.373 178.373 179.040 -0.667 RESID 53 (L): CA 57.863 57.863 57.611 0.252 RESID 53 (L): CB 41.288 41.288 41.235 0.053 RESID 53 (L): H 7.671 7.671 8.708 -1.037 RESID 54 (G): N 127.824 127.824 107.307 20.517 RESID 54 (G): C 174.865 174.865 176.000 -1.135 RESID 54 (G): CA 47.971 47.971 47.340 0.631 RESID 54 (G): H 9.020 9.020 8.604 0.416 RESID 55 (T): N 117.961 117.961 118.247 -0.286 RESID 55 (T): HA 4.445 4.445 4.183 0.262 RESID 55 (T): C 175.188 175.188 176.586 -1.398 RESID 55 (T): CA 67.593 67.593 66.376 1.216 RESID 55 (T): H 8.123 8.123 7.996 0.127 RESID 56 (Y): N 122.294 122.294 120.850 1.444 RESID 56 (Y): HA 4.346 4.346 4.635 -0.289 RESID 56 (Y): C 177.909 177.909 178.145 -0.236 RESID 56 (Y): CA 61.147 61.147 60.392 0.755 RESID 56 (Y): CB 37.981 37.981 38.126 -0.145 RESID 56 (Y): H 7.697 7.697 8.162 -0.465 RESID 57 (L): N 118.703 118.703 119.088 -0.385 RESID 57 (L): HA 3.914 3.914 4.114 -0.200 RESID 57 (L): C 180.087 180.087 178.181 1.906 RESID 57 (L): CA 57.780 57.780 56.870 0.910 RESID 57 (L): CB 42.026 42.026 42.327 -0.301 RESID 57 (L): H 8.909 8.909 7.733 1.176 RESID 58 (Y): N 120.667 120.667 116.403 4.264 RESID 58 (Y): HA 4.209 4.209 4.452 -0.243 RESID 58 (Y): C 177.511 177.511 176.396 1.115 RESID 58 (Y): CA 61.641 61.641 59.665 1.976 RESID 58 (Y): H 8.971 8.971 8.052 0.919 RESID 59 (Q): N 119.344 119.344 117.659 1.685 RESID 59 (Q): HA 4.668 4.668 4.715 -0.047 RESID 59 (Q): C 179.270 179.270 174.755 4.515 RESID 59 (Q): H 8.378 8.378 8.131 0.247 RESID 67 (F): HA 4.852 4.852 4.125 0.727 RESID 67 (F): C 175.889 175.889 176.221 -0.332 RESID 67 (F): CA 55.576 55.576 59.296 -3.720 RESID 67 (F): CB 42.444 42.444 38.280 4.164 RESID 68 (N): N 120.775 120.775 118.296 2.479 RESID 68 (N): C 175.338 175.338 175.152 0.186 RESID 68 (N): CA 55.092 55.092 53.642 1.450 RESID 68 (N): CB 40.006 40.006 38.622 1.384 RESID 68 (N): H 9.560 9.560 8.133 1.427 RESID 69 (T): N 127.914 127.914 117.671 10.243 RESID 69 (T): HA 4.732 4.732 4.466 0.266 RESID 69 (T): C 173.530 173.530 175.549 -2.019 RESID 69 (T): CA 58.877 58.877 62.075 -3.198 RESID 69 (T): CB 73.620 73.620 69.650 3.970 RESID 69 (T): H 7.237 7.237 8.181 -0.944 RESID 70 (L): N 122.013 122.013 130.008 -7.995 RESID 70 (L): HA 3.005 3.005 4.292 -1.287 RESID 70 (L): C 178.252 178.252 177.560 0.692 RESID 70 (L): CA 56.721 56.721 57.112 -0.391 RESID 70 (L): CB 41.199 41.199 41.488 -0.289 RESID 70 (L): H 8.614 8.614 8.920 -0.306 RESID 71 (T): N 114.041 114.041 115.167 -1.126 RESID 71 (T): HA 3.620 3.620 3.802 -0.182 RESID 71 (T): C 175.400 175.400 176.461 -1.061 RESID 71 (T): CA 66.405 66.405 66.906 -0.501 RESID 71 (T): CB 68.517 68.517 68.215 0.302 RESID 71 (T): H 7.694 7.694 8.165 -0.471 RESID 72 (E): N 120.141 120.141 121.359 -1.218 RESID 72 (E): HA 3.997 3.997 3.831 0.166 RESID 72 (E): C 178.982 178.982 178.033 0.949 RESID 72 (E): CA 59.250 59.250 59.687 -0.437 RESID 72 (E): CB 30.907 30.907 29.009 1.898 RESID 72 (E): H 7.514 7.514 7.686 -0.172 RESID 73 (A): N 123.400 123.400 122.571 0.829 RESID 73 (A): HA 2.167 2.167 3.590 -1.423 RESID 73 (A): C 178.959 178.959 179.673 -0.714 RESID 73 (A): CA 54.323 54.323 54.722 -0.399 RESID 73 (A): CB 17.561 17.561 18.296 -0.735 RESID 73 (A): H 6.788 6.788 7.349 -0.561 RESID 74 (R): N 116.272 116.272 116.876 -0.604 RESID 74 (R): HA 3.887 3.887 3.566 0.321 RESID 74 (R): C 179.230 179.230 178.444 0.786 RESID 74 (R): CA 60.442 60.442 59.380 1.062 RESID 74 (R): CB 29.878 29.878 29.793 0.085 RESID 74 (R): H 8.145 8.145 8.234 -0.089 RESID 75 (D): N 120.487 120.487 118.853 1.634 RESID 75 (D): HA 4.446 4.446 4.412 0.034 RESID 75 (D): C 178.040 178.040 177.806 0.234 RESID 75 (D): CA 57.166 57.166 56.971 0.195 RESID 75 (D): CB 39.687 39.687 40.692 -1.005 RESID 75 (D): H 8.594 8.594 8.273 0.321 RESID 76 (A): N 122.773 122.773 123.150 -0.377 RESID 76 (A): HA 4.345 4.345 4.099 0.246 RESID 76 (A): C 181.221 181.221 179.746 1.475 RESID 76 (A): CA 55.245 55.245 55.277 -0.032 RESID 76 (A): CB 18.316 18.316 18.699 -0.383 RESID 76 (A): H 7.668 7.668 7.833 -0.165 RESID 77 (I): N 120.254 120.254 115.503 4.751 RESID 77 (I): HA 3.632 3.632 3.897 -0.265 RESID 77 (I): C 176.567 176.567 177.565 -0.998 RESID 77 (I): CA 66.365 66.365 64.560 1.805 RESID 77 (I): CB 37.947 37.947 37.607 0.340 RESID 77 (I): H 7.724 7.724 8.182 -0.458 RESID 78 (K): N 122.773 122.773 121.832 0.941 RESID 78 (K): HA 4.265 4.265 3.993 0.272 RESID 78 (K): C 178.382 178.382 178.616 -0.234 RESID 78 (K): CA 60.442 60.442 60.427 0.015 RESID 78 (K): CB 33.021 33.021 32.184 0.837 RESID 78 (K): H 8.465 8.465 8.447 0.018 RESID 79 (D): N 118.165 118.165 119.122 -0.957 RESID 79 (D): HA 4.353 4.353 4.486 -0.133 RESID 79 (D): C 179.289 179.289 178.446 0.843 RESID 79 (D): CA 57.245 57.245 57.206 0.039 RESID 79 (D): H 8.541 8.541 8.410 0.131 RESID 80 (A): N 122.362 122.362 123.316 -0.954 RESID 80 (A): HA 4.340 4.340 4.038 0.302 RESID 80 (A): C 179.265 179.265 179.879 -0.614 RESID 80 (A): CA 54.979 54.979 55.179 -0.200 RESID 80 (A): CB 18.254 18.254 18.362 -0.108 RESID 80 (A): H 7.727 7.727 7.979 -0.252 RESID 81 (Y): N 118.882 118.882 117.099 1.783 RESID 81 (Y): HA 4.115 4.115 4.308 -0.193 RESID 81 (Y): C 178.146 178.146 177.797 0.349 RESID 81 (Y): CA 61.635 61.635 62.964 -1.329 RESID 81 (Y): CB 38.115 38.115 38.563 -0.448 RESID 81 (Y): H 9.037 9.037 8.679 0.358 RESID 82 (E): N 116.630 116.630 117.425 -0.795 RESID 82 (E): HA 3.816 3.816 4.185 -0.369 RESID 82 (E): C 178.664 178.664 177.841 0.823 RESID 82 (E): CA 59.304 59.304 58.748 0.556 RESID 82 (E): CB 28.848 28.848 30.020 -1.172 RESID 82 (E): H 8.854 8.854 8.099 0.755 RESID 83 (S): N 114.004 114.004 114.980 -0.976 RESID 83 (S): HA 4.164 4.164 4.193 -0.029 RESID 83 (S): C 174.387 174.387 175.432 -1.045 RESID 83 (S): CA 61.038 61.038 60.198 0.840 RESID 83 (S): CB 63.152 63.152 63.734 -0.583 RESID 83 (S): H 7.573 7.573 7.926 -0.353 RESID 84 (Y): N 117.323 117.323 118.111 -0.788 RESID 84 (Y): HA 4.595 4.595 4.590 0.005 RESID 84 (Y): C 174.434 174.434 175.503 -1.069 RESID 84 (Y): CA 58.871 58.871 56.879 1.992 RESID 84 (Y): CB 41.746 41.746 38.417 3.329 RESID 84 (Y): H 7.319 7.319 8.093 -0.774 RESID 85 (C): N 118.762 118.762 119.411 -0.649 RESID 85 (C): HA 3.940 3.940 4.144 -0.204 RESID 85 (C): C 176.178 176.178 175.557 0.621 RESID 85 (C): CA 58.817 58.817 61.161 -2.345 RESID 85 (C): CB 26.042 26.042 28.079 -2.037 RESID 85 (C): H 7.670 7.670 7.324 0.346 RESID 86 (G): N 113.730 113.730 116.781 -3.051 RESID 86 (G): C 174.587 174.587 174.067 0.520 RESID 86 (G): CA 45.214 45.214 45.043 0.171 RESID 86 (G): H 10.799 10.799 8.544 2.255 RESID 87 (I): N 122.743 122.743 120.513 2.230 RESID 87 (I): HA 4.291 4.291 4.450 -0.159 RESID 87 (I): C 174.340 174.340 174.274 0.066 RESID 87 (I): CA 60.968 60.968 60.101 0.867 RESID 87 (I): CB 35.512 35.512 37.539 -2.027 RESID 87 (I): H 8.023 8.023 7.597 0.426 RESID 88 (D): N 125.059 125.059 124.928 0.131 RESID 88 (D): HA 4.750 4.750 4.882 -0.132 RESID 88 (D): C 175.895 175.895 175.904 -0.009 RESID 88 (D): CA 54.319 54.319 53.647 0.672 RESID 88 (D): CB 41.692 41.692 42.346 -0.654 RESID 88 (D): H 8.127 8.127 8.403 -0.276 RESID 89 (D): N 117.971 117.971 118.650 -0.679 RESID 89 (D): HA 4.822 4.822 4.751 0.071 RESID 89 (D): C 174.069 174.069 175.249 -1.180 RESID 89 (D): CA 52.369 52.369 53.547 -1.178 RESID 89 (D): CB 43.625 43.625 43.506 0.119 RESID 89 (D): H 7.617 7.617 8.081 -0.464 RESID 90 (C): N 126.238 126.238 121.292 4.946 RESID 90 (C): C 175.636 175.636 175.804 -0.168 RESID 90 (C): CA 56.215 56.215 55.952 0.263 RESID 90 (C): H 8.936 8.936 8.996 -0.060 RESID 91 (P): HA 4.460 4.460 4.273 0.187 RESID 91 (P): C 178.629 178.629 178.228 0.401 RESID 91 (P): CA 64.614 64.614 65.126 -0.512 RESID 91 (P): CB 32.208 32.208 32.080 0.128 RESID 92 (Q): N 119.363 119.363 119.317 0.046 RESID 92 (Q): HA 4.060 4.060 4.331 -0.271 RESID 92 (Q): C 178.181 178.181 178.489 -0.308 RESID 92 (Q): CA 57.837 57.837 58.331 -0.494 RESID 92 (Q): CB 28.252 28.252 27.521 0.731 RESID 92 (Q): H 8.253 8.253 8.808 -0.555 RESID 93 (C): N 124.725 124.725 118.440 6.285 RESID 93 (C): HA 4.269 4.269 4.339 -0.070 RESID 93 (C): C 177.180 177.180 177.051 0.129 RESID 93 (C): CA 64.366 64.366 61.081 3.285 RESID 93 (C): CB 30.379 30.379 26.331 4.048 RESID 93 (C): H 8.581 8.581 8.533 0.048 RESID 94 (S): N 113.467 113.467 114.964 -1.497 RESID 94 (S): HA 4.277 4.277 4.285 -0.008 RESID 94 (S): C 174.481 174.481 175.743 -1.262 RESID 94 (S): CA 59.432 59.432 60.625 -1.193 RESID 94 (S): CB 63.217 63.217 63.346 -0.129 RESID 94 (S): H 7.753 7.753 7.928 -0.175 RESID 95 (K): N 121.369 121.369 120.805 0.564 RESID 95 (K): HA 4.211 4.211 4.117 0.094 RESID 95 (K): C 176.237 176.237 177.162 -0.925 RESID 95 (K): CA 56.622 56.622 56.829 -0.207 RESID 95 (K): CB 32.756 32.756 32.593 0.163 RESID 95 (K): H 7.520 7.520 7.733 -0.213 RESID 96 (Y): N 121.000 121.000 120.845 0.155 RESID 96 (Y): HA 4.559 4.559 4.398 0.161 RESID 96 (Y): C 175.577 175.577 175.145 0.432 RESID 96 (Y): CA 58.039 58.039 58.189 -0.150 RESID 96 (Y): CB 38.694 38.694 38.224 0.471 RESID 96 (Y): H 8.005 8.005 7.809 0.196 RESID 97 (I): N 123.003 123.003 128.471 -5.468 RESID 97 (I): HA 4.120 4.120 3.969 0.151 RESID 97 (I): C 175.194 175.194 174.617 0.577 RESID 97 (I): CA 60.929 60.929 60.860 0.069 RESID 97 (I): CB 39.044 39.044 38.895 0.149 RESID 97 (I): H 7.832 7.832 8.008 -0.176 RESID 98 (D): N 125.070 125.070 127.693 -2.623 RESID 98 (D): HA 4.627 4.627 4.288 0.339 RESID 98 (D): C 174.976 174.976 175.488 -0.512 RESID 98 (D): CA 54.184 54.184 53.134 1.050 RESID 98 (D): CB 41.502 41.502 41.487 0.015 RESID 98 (D): H 8.245 8.245 8.283 -0.038 N HA C CA CB H RESID 17 (E): -1.520 0.123 ----- ----- ----- -0.134 RESID 18 (Q): 1.709 -0.108 ----- ----- ----- -0.021 RESID 19 (W): 1.202 -0.223 2.303 1.278 0.613 0.449 RESID 20 (A): 1.678 -0.012 1.207 0.970 0.418 1.104 RESID 21 (M): -0.511 0.462 0.426 -1.518 -1.916 0.859 RESID 22 (Q): -0.273 0.183 1.616 -0.885 -0.186 0.879 RESID 23 (T): 0.894 -0.186 0.958 0.735 -0.902 0.088 RESID 24 (L): 3.414 -0.151 -0.745 0.649 -0.374 0.365 RESID 25 (M): 1.253 0.279 3.251 -2.722 -0.720 0.098 RESID 26 (G): 2.966 ----- -0.970 0.563 ----- 0.872 RESID 27 (S): -4.992 0.199 -0.090 -0.589 0.946 -0.318 RESID 28 (G): 0.822 ----- -0.703 -0.053 ----- -0.236 RESID 29 (V): 2.479 0.901 1.208 1.843 0.019 0.073 RESID 30 (L): -1.452 0.794 -0.403 -1.384 -1.329 -0.197 RESID 31 (A): 0.739 -0.140 -0.621 -0.090 1.332 0.449 RESID 32 (R): -3.350 0.658 2.978 -0.318 -2.436 -0.166 RESID 33 (C): 5.148 -0.393 -0.212 2.085 -1.888 -0.279 RESID 34 (R): 2.106 -0.268 0.950 0.744 0.762 -0.382 RESID 35 (I): 5.867 -0.318 0.854 0.474 0.980 1.462 RESID 36 (H): 8.690 -0.297 ----- ----- 0.875 1.018 RESID 37 (N): -0.827 -0.183 -1.140 2.674 0.167 -0.035 RESID 38 (D): -4.142 -0.233 0.156 0.231 -0.003 0.606 RESID 39 (V): 4.878 -0.103 -0.655 2.835 -2.446 0.971 RESID 40 (I): 3.148 0.087 0.404 1.107 -1.196 0.094 RESID 41 (L): -4.305 0.111 0.941 -0.822 -0.724 0.025 RESID 42 (D): -3.295 0.483 0.057 -1.163 -0.835 0.119 RESID 43 (S): 0.749 -0.311 0.867 0.691 1.048 -0.369 RESID 44 (G): 2.113 ----- 0.618 0.331 ----- 0.596 RESID 45 (N): 1.821 -0.183 0.610 0.478 -1.808 0.409 RESID 46 (D): -0.233 -0.083 1.159 0.041 2.191 -0.230 RESID 47 (A): -2.999 -0.345 -0.459 0.195 -1.939 0.381 RESID 48 (S): 1.230 0.317 ----- 0.590 ----- 0.816 RESID 49 (S): ----- ----- 0.561 0.629 ----- ----- RESID 50 (A): 1.956 -0.397 -1.335 0.335 0.588 0.058 RESID 51 (Y): -1.350 0.048 1.280 0.537 -1.050 -1.501 RESID 52 (K): 0.729 0.047 -0.135 0.243 ----- 0.074 RESID 53 (L): 2.575 -0.039 -0.667 0.252 0.053 -1.037 RESID 54 (G): 20.517 ----- -1.135 0.631 ----- 0.416 RESID 55 (T): -0.286 0.262 -1.398 1.216 ----- 0.127 RESID 56 (Y): 1.444 -0.289 -0.236 0.755 -0.145 -0.465 RESID 57 (L): -0.385 -0.200 1.906 0.910 -0.301 1.176 RESID 58 (Y): 4.264 -0.243 1.115 1.976 ----- 0.919 RESID 59 (Q): 1.685 -0.047 4.515 ----- ----- 0.247 RESID 67 (F): ----- 0.727 -0.332 -3.720 4.164 ----- RESID 68 (N): 2.479 ----- 0.186 1.450 1.384 1.427 RESID 69 (T): 10.243 0.266 -2.019 -3.198 3.970 -0.944 RESID 70 (L): -7.995 -1.287 0.692 -0.391 -0.289 -0.306 RESID 71 (T): -1.126 -0.182 -1.061 -0.501 0.302 -0.471 RESID 72 (E): -1.218 0.166 0.949 -0.437 1.898 -0.172 RESID 73 (A): 0.829 -1.423 -0.714 -0.399 -0.735 -0.561 RESID 74 (R): -0.604 0.321 0.786 1.062 0.085 -0.089 RESID 75 (D): 1.634 0.034 0.234 0.195 -1.005 0.321 RESID 76 (A): -0.377 0.246 1.475 -0.032 -0.383 -0.165 RESID 77 (I): 4.751 -0.265 -0.998 1.805 0.340 -0.458 RESID 78 (K): 0.941 0.272 -0.234 0.015 0.837 0.018 RESID 79 (D): -0.957 -0.133 0.843 0.039 ----- 0.131 RESID 80 (A): -0.954 0.302 -0.614 -0.200 -0.108 -0.252 RESID 81 (Y): 1.783 -0.193 0.349 -1.329 -0.448 0.358 RESID 82 (E): -0.795 -0.369 0.823 0.556 -1.172 0.755 RESID 83 (S): -0.976 -0.029 -1.045 0.840 -0.583 -0.353 RESID 84 (Y): -0.788 0.005 -1.069 1.992 3.329 -0.774 RESID 85 (C): -0.649 -0.204 0.621 -2.345 -2.037 0.346 RESID 86 (G): -3.051 ----- 0.520 0.171 ----- 2.255 RESID 87 (I): 2.230 -0.159 0.066 0.867 -2.027 0.426 RESID 88 (D): 0.131 -0.132 -0.009 0.672 -0.654 -0.276 RESID 89 (D): -0.679 0.071 -1.180 -1.178 0.119 -0.464 RESID 90 (C): 4.946 ----- -0.168 0.263 ----- -0.060 RESID 91 (P): ----- 0.187 0.401 -0.512 0.128 ----- RESID 92 (Q): 0.046 -0.271 -0.308 -0.494 0.731 -0.555 RESID 93 (C): 6.285 -0.070 0.129 3.285 4.048 0.048 RESID 94 (S): -1.497 -0.008 -1.262 -1.193 -0.129 -0.175 RESID 95 (K): 0.564 0.094 -0.925 -0.207 0.163 -0.213 RESID 96 (Y): 0.155 0.161 0.432 -0.150 0.471 0.196 RESID 97 (I): -5.468 0.151 0.577 0.069 0.149 -0.176 RESID 98 (D): -2.623 0.339 -0.512 1.050 0.015 -0.038 DATA CS_STAT_INFO N RMS: 3.921 ppm Count: 72 Average Difference: -0.881 +/- 3.847 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 78 Average Difference: -0.010 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 71 Average Difference: -0.221 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 71 Average Difference: -0.204 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 60 Average Difference: -0.039 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 72 Average Difference: -0.127 +/- 0.616 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.235 0.095 RESID 17 (E): N 119.126 119.126 118.782 0.344 RESID 17 (E): HA 4.329 4.329 4.362 -0.033 RESID 17 (E): H 8.422 8.422 8.625 -0.203 RESID 18 (Q): N 120.450 120.450 118.504 1.946 RESID 18 (Q): HA 4.081 4.081 4.194 -0.113 RESID 18 (Q): H 8.729 8.729 7.746 0.983 RESID 19 (W): N 121.902 121.902 121.394 0.508 RESID 19 (W): HA 4.125 4.125 4.397 -0.272 RESID 19 (W): C 179.400 179.400 177.786 1.614 RESID 19 (W): CA 62.361 62.361 59.944 2.417 RESID 19 (W): CB 29.938 29.938 29.597 0.341 RESID 19 (W): H 8.561 8.561 8.028 0.533 RESID 20 (A): N 122.759 122.759 123.665 -0.906 RESID 20 (A): HA 3.815 3.815 3.621 0.194 RESID 20 (A): C 180.433 180.433 178.896 1.537 RESID 20 (A): CA 55.619 55.619 54.675 0.944 RESID 20 (A): CB 18.474 18.474 17.973 0.502 RESID 20 (A): H 8.828 8.828 7.722 1.106 RESID 21 (M): N 117.474 117.474 116.359 1.115 RESID 21 (M): HA 4.479 4.479 3.970 0.509 RESID 21 (M): C 178.744 178.744 178.298 0.446 RESID 21 (M): CA 56.778 56.778 58.270 -1.492 RESID 21 (M): CB 29.956 29.956 32.048 -2.092 RESID 21 (M): H 8.702 8.702 7.759 0.943 RESID 22 (Q): N 119.738 119.738 119.910 -0.172 RESID 22 (Q): HA 4.025 4.025 3.745 0.280 RESID 22 (Q): C 180.104 180.104 177.901 2.203 RESID 22 (Q): CA 58.872 58.872 59.171 -0.299 RESID 22 (Q): CB 27.880 27.880 27.969 -0.089 RESID 22 (Q): H 8.531 8.531 7.596 0.935 RESID 23 (T): N 117.049 117.049 115.874 1.175 RESID 23 (T): HA 3.715 3.715 3.962 -0.247 RESID 23 (T): C 177.477 177.477 176.351 1.126 RESID 23 (T): CA 66.380 66.380 65.652 0.728 RESID 23 (T): CB 67.579 67.579 68.375 -0.796 RESID 23 (T): H 7.752 7.752 7.633 0.119 RESID 24 (L): N 125.735 125.735 122.122 3.613 RESID 24 (L): HA 3.731 3.731 3.864 -0.133 RESID 24 (L): C 178.544 178.544 179.217 -0.673 RESID 24 (L): CA 58.882 58.882 58.253 0.629 RESID 24 (L): CB 41.550 41.550 41.907 -0.357 RESID 24 (L): H 7.886 7.886 7.352 0.534 RESID 25 (M): N 118.622 118.622 116.816 1.806 RESID 25 (M): HA 4.717 4.717 4.498 0.219 RESID 25 (M): C 181.465 181.465 178.110 3.355 RESID 25 (M): CA 55.604 55.604 58.240 -2.636 RESID 25 (M): CB 32.071 32.071 32.723 -0.652 RESID 25 (M): H 8.619 8.619 8.370 0.249 RESID 26 (G): N 110.755 110.755 107.441 3.314 RESID 26 (G): C 174.662 174.662 175.841 -1.179 RESID 26 (G): CA 46.788 46.788 46.254 0.534 RESID 26 (G): H 8.953 8.953 8.053 0.900 RESID 27 (S): N 109.977 109.977 116.505 -6.528 RESID 27 (S): HA 4.422 4.422 4.225 0.197 RESID 27 (S): C 175.612 175.612 175.489 0.123 RESID 27 (S): CA 58.309 58.309 58.674 -0.365 RESID 27 (S): CB 64.423 64.423 63.127 1.296 RESID 27 (S): H 7.335 7.335 7.618 -0.283 RESID 28 (G): N 110.105 110.105 107.452 2.653 RESID 28 (G): C 174.029 174.029 174.572 -0.543 RESID 28 (G): CA 45.371 45.371 45.514 -0.143 RESID 28 (G): H 7.536 7.536 7.888 -0.352 RESID 29 (V): N 121.444 121.444 119.604 1.840 RESID 29 (V): HA 4.720 4.720 3.915 0.805 RESID 29 (V): C 177.149 177.149 175.731 1.418 RESID 29 (V): CA 66.474 66.474 65.207 1.267 RESID 29 (V): CB 32.694 32.694 32.327 0.367 RESID 29 (V): H 7.738 7.738 7.527 0.211 RESID 30 (L): N 115.594 115.594 116.207 -0.613 RESID 30 (L): HA 5.349 5.349 4.600 0.749 RESID 30 (L): C 174.427 174.427 174.732 -0.305 RESID 30 (L): CA 52.231 52.231 53.056 -0.825 RESID 30 (L): CB 43.525 43.525 44.773 -1.248 RESID 30 (L): H 7.090 7.090 7.208 -0.118 RESID 31 (A): N 122.020 122.020 121.110 0.910 RESID 31 (A): HA 4.539 4.539 4.706 -0.167 RESID 31 (A): C 175.130 175.130 175.537 -0.407 RESID 31 (A): CA 50.963 50.963 51.047 -0.084 RESID 31 (A): CB 22.314 22.314 21.110 1.204 RESID 31 (A): H 8.981 8.981 8.646 0.335 RESID 32 (R): N 118.606 118.606 121.716 -3.110 RESID 32 (R): HA 5.342 5.342 4.835 0.507 RESID 32 (R): C 178.051 178.051 175.095 2.956 RESID 32 (R): CA 54.543 54.543 54.267 0.276 RESID 32 (R): CB 31.485 31.485 31.489 -0.004 RESID 32 (R): H 8.223 8.223 8.210 0.013 RESID 33 (C): N 125.750 125.750 123.180 2.570 RESID 33 (C): HA 4.117 4.117 4.594 -0.477 RESID 33 (C): C 175.978 175.978 176.575 -0.597 RESID 33 (C): CA 60.620 60.620 58.389 2.231 RESID 33 (C): CB 27.213 27.213 29.357 -2.144 RESID 33 (C): H 8.314 8.314 8.508 -0.194 RESID 34 (R): N 128.053 128.053 128.513 -0.460 RESID 34 (R): HA 3.926 3.926 4.065 -0.139 RESID 34 (R): C 176.565 176.565 176.042 0.523 RESID 34 (R): CA 58.719 58.719 58.359 0.360 RESID 34 (R): CB 30.159 30.159 29.435 0.724 RESID 34 (R): H 8.578 8.578 8.720 -0.142 RESID 35 (I): N 122.502 122.502 117.081 5.421 RESID 35 (I): HA 3.843 3.843 3.952 -0.109 RESID 35 (I): C 176.028 176.028 174.909 1.119 RESID 35 (I): CA 62.035 62.035 60.897 1.138 RESID 35 (I): CB 39.125 39.125 38.726 0.399 RESID 35 (I): H 8.932 8.932 7.298 1.634 RESID 36 (H): N 121.974 121.974 120.050 1.924 RESID 36 (H): HA 4.569 4.569 4.840 -0.271 RESID 36 (H): CB 31.187 31.187 29.925 1.262 RESID 36 (H): H 8.078 8.078 7.575 0.503 RESID 37 (N): N 119.433 119.433 121.029 -1.596 RESID 37 (N): HA 4.399 4.399 4.693 -0.294 RESID 37 (N): C 173.906 173.906 175.418 -1.512 RESID 37 (N): CA 56.407 56.407 55.126 1.282 RESID 37 (N): CB 39.331 39.331 39.245 0.086 RESID 37 (N): H 8.386 8.386 8.592 -0.206 RESID 38 (D): N 112.673 112.673 118.632 -5.959 RESID 38 (D): HA 4.385 4.385 4.744 -0.359 RESID 38 (D): C 175.841 175.841 174.471 1.370 RESID 38 (D): CA 53.983 53.983 53.918 0.065 RESID 38 (D): CB 40.263 40.263 40.798 -0.535 RESID 38 (D): H 8.880 8.880 8.429 0.451 RESID 39 (V): N 124.385 124.385 119.569 4.816 RESID 39 (V): HA 3.944 3.944 4.064 -0.120 RESID 39 (V): C 173.731 173.731 174.153 -0.422 RESID 39 (V): CA 63.514 63.514 61.263 2.251 RESID 39 (V): CB 32.408 32.408 34.128 -1.720 RESID 39 (V): H 8.253 8.253 7.246 1.007 RESID 40 (I): N 128.130 128.130 126.265 1.865 RESID 40 (I): HA 4.222 4.222 4.266 -0.044 RESID 40 (I): C 174.090 174.090 173.683 0.407 RESID 40 (I): CA 60.635 60.635 58.405 2.230 RESID 40 (I): CB 38.281 38.281 39.032 -0.751 RESID 40 (I): H 7.836 7.836 7.466 0.370 RESID 41 (L): N 124.924 124.924 128.226 -3.302 RESID 41 (L): HA 4.884 4.884 4.530 0.354 RESID 41 (L): C 175.989 175.989 175.223 0.766 RESID 41 (L): CA 52.654 52.654 53.265 -0.611 RESID 41 (L): CB 45.122 45.122 43.773 1.349 RESID 41 (L): H 8.836 8.836 8.840 -0.004 RESID 42 (D): N 119.247 119.247 121.094 -1.847 RESID 42 (D): HA 4.858 4.858 4.710 0.147 RESID 42 (D): C 176.128 176.128 175.298 0.830 RESID 42 (D): CA 53.328 53.328 53.038 0.290 RESID 42 (D): CB 41.408 41.408 42.920 -1.512 RESID 42 (D): H 8.725 8.725 8.433 0.292 RESID 43 (S): N 123.344 123.344 122.481 0.863 RESID 43 (S): HA 4.178 4.178 4.629 -0.451 RESID 43 (S): C 176.291 176.291 175.345 0.946 RESID 43 (S): CA 60.431 60.431 59.036 1.395 RESID 43 (S): CB 64.943 64.943 64.352 0.591 RESID 43 (S): H 8.462 8.462 8.392 0.070 RESID 44 (G): N 112.184 112.184 109.427 2.757 RESID 44 (G): C 174.525 174.525 174.064 0.461 RESID 44 (G): CA 45.368 45.368 44.964 0.404 RESID 44 (G): H 9.230 9.230 8.643 0.587 RESID 45 (N): N 119.774 119.774 118.138 1.636 RESID 45 (N): HA 4.681 4.681 4.748 -0.067 RESID 45 (N): C 174.866 174.866 174.733 0.133 RESID 45 (N): CA 52.807 52.807 52.529 0.278 RESID 45 (N): CB 39.241 39.241 39.264 -0.022 RESID 45 (N): H 8.486 8.486 8.047 0.439 RESID 46 (D): N 120.223 120.223 120.216 0.007 RESID 46 (D): HA 4.367 4.367 4.418 -0.051 RESID 46 (D): C 177.272 177.272 176.162 1.110 RESID 46 (D): CA 54.869 54.869 54.931 -0.062 RESID 46 (D): CB 42.461 42.461 39.808 2.653 RESID 46 (D): H 8.387 8.387 8.606 -0.219 RESID 47 (A): N 126.587 126.587 129.149 -2.562 RESID 47 (A): HA 3.741 3.741 3.828 -0.087 RESID 47 (A): C 177.980 177.980 177.797 0.183 RESID 47 (A): CA 53.866 53.866 54.205 -0.339 RESID 47 (A): CB 16.554 16.554 18.555 -2.001 RESID 47 (A): H 8.747 8.747 8.179 0.568 RESID 48 (S): N 115.463 115.463 114.018 1.445 RESID 48 (S): HA 4.203 4.203 3.831 0.372 RESID 48 (S): CA 61.994 61.994 61.089 0.905 RESID 48 (S): H 8.973 8.973 8.072 0.901 RESID 49 (S): C 176.587 176.587 175.918 0.669 RESID 49 (S): CA 62.279 62.279 61.449 0.830 RESID 50 (A): N 125.775 125.775 124.457 1.318 RESID 50 (A): HA 4.076 4.076 4.040 0.036 RESID 50 (A): C 179.125 179.125 180.102 -0.977 RESID 50 (A): CA 54.822 54.822 54.849 -0.027 RESID 50 (A): CB 18.834 18.834 18.314 0.519 RESID 50 (A): H 7.620 7.620 7.337 0.283 RESID 51 (Y): N 117.562 117.562 118.041 -0.479 RESID 51 (Y): HA 4.275 4.275 4.126 0.149 RESID 51 (Y): C 179.622 179.622 178.259 1.363 RESID 51 (Y): CA 60.966 60.966 58.688 2.278 RESID 51 (Y): CB 36.803 36.803 37.066 -0.264 RESID 51 (Y): H 7.397 7.397 8.303 -0.906 RESID 52 (K): N 121.441 121.441 120.854 0.587 RESID 52 (K): HA 4.103 4.103 4.020 0.083 RESID 52 (K): C 179.041 179.041 178.967 0.074 RESID 52 (K): CA 59.827 59.827 58.873 0.954 RESID 52 (K): H 8.332 8.332 7.898 0.434 RESID 53 (L): N 122.286 122.286 118.415 3.871 RESID 53 (L): HA 4.376 4.376 3.815 0.561 RESID 53 (L): C 178.373 178.373 179.064 -0.691 RESID 53 (L): CA 57.863 57.863 57.938 -0.076 RESID 53 (L): CB 41.288 41.288 41.465 -0.177 RESID 53 (L): H 7.671 7.671 8.426 -0.755 RESID 54 (G): N 127.824 127.824 107.239 20.585 RESID 54 (G): C 174.865 174.865 175.784 -0.919 RESID 54 (G): CA 47.971 47.971 47.665 0.306 RESID 54 (G): H 9.020 9.020 8.666 0.354 RESID 55 (T): N 117.961 117.961 117.270 0.691 RESID 55 (T): HA 4.445 4.445 4.226 0.219 RESID 55 (T): C 175.188 175.188 176.882 -1.694 RESID 55 (T): CA 67.593 67.593 66.394 1.199 RESID 55 (T): H 8.123 8.123 8.511 -0.388 RESID 56 (Y): N 122.294 122.294 123.275 -0.981 RESID 56 (Y): HA 4.346 4.346 4.494 -0.148 RESID 56 (Y): C 177.909 177.909 177.956 -0.047 RESID 56 (Y): CA 61.147 61.147 59.339 1.808 RESID 56 (Y): CB 37.981 37.981 37.741 0.240 RESID 56 (Y): H 7.697 7.697 8.090 -0.393 RESID 57 (L): N 118.703 118.703 119.321 -0.618 RESID 57 (L): HA 3.914 3.914 3.923 -0.009 RESID 57 (L): C 180.087 180.087 178.831 1.256 RESID 57 (L): CA 57.780 57.780 57.833 -0.053 RESID 57 (L): CB 42.026 42.026 42.173 -0.147 RESID 57 (L): H 8.909 8.909 7.905 1.004 RESID 58 (Y): N 120.667 120.667 113.820 6.847 RESID 58 (Y): HA 4.209 4.209 4.339 -0.130 RESID 58 (Y): C 177.511 177.511 176.702 0.809 RESID 58 (Y): CA 61.641 61.641 59.900 1.741 RESID 58 (Y): H 8.971 8.971 8.177 0.794 RESID 59 (Q): N 119.344 119.344 117.589 1.755 RESID 59 (Q): HA 4.668 4.668 4.750 -0.082 RESID 59 (Q): C 179.270 179.270 175.246 4.024 RESID 59 (Q): H 8.378 8.378 7.923 0.455 RESID 67 (F): HA 4.852 4.852 4.430 0.422 RESID 67 (F): C 175.889 175.889 176.106 -0.217 RESID 67 (F): CA 55.576 55.576 57.349 -1.773 RESID 67 (F): CB 42.444 42.444 38.009 4.435 RESID 68 (N): N 120.775 120.775 123.810 -3.035 RESID 68 (N): C 175.338 175.338 175.010 0.328 RESID 68 (N): CA 55.092 55.092 52.971 2.121 RESID 68 (N): CB 40.006 40.006 39.805 0.201 RESID 68 (N): H 9.560 9.560 8.437 1.123 RESID 69 (T): N 127.914 127.914 117.410 10.504 RESID 69 (T): HA 4.732 4.732 4.498 0.234 RESID 69 (T): C 173.530 173.530 174.676 -1.146 RESID 69 (T): CA 58.877 58.877 61.689 -2.812 RESID 69 (T): CB 73.620 73.620 70.239 3.381 RESID 69 (T): H 7.237 7.237 8.338 -1.101 RESID 70 (L): N 122.013 122.013 128.582 -6.569 RESID 70 (L): HA 3.005 3.005 4.318 -1.313 RESID 70 (L): C 178.252 178.252 177.963 0.289 RESID 70 (L): CA 56.721 56.721 57.385 -0.664 RESID 70 (L): CB 41.199 41.199 41.727 -0.528 RESID 70 (L): H 8.614 8.614 8.861 -0.247 RESID 71 (T): N 114.041 114.041 115.149 -1.108 RESID 71 (T): HA 3.620 3.620 3.846 -0.226 RESID 71 (T): C 175.400 175.400 176.332 -0.932 RESID 71 (T): CA 66.405 66.405 66.671 -0.266 RESID 71 (T): CB 68.517 68.517 68.198 0.319 RESID 71 (T): H 7.694 7.694 8.241 -0.547 RESID 72 (E): N 120.141 120.141 121.154 -1.013 RESID 72 (E): HA 3.997 3.997 3.966 0.031 RESID 72 (E): C 178.982 178.982 177.930 1.052 RESID 72 (E): CA 59.250 59.250 59.660 -0.410 RESID 72 (E): CB 30.907 30.907 29.004 1.903 RESID 72 (E): H 7.514 7.514 7.603 -0.089 RESID 73 (A): N 123.400 123.400 122.712 0.688 RESID 73 (A): HA 2.167 2.167 3.544 -1.377 RESID 73 (A): C 178.959 178.959 179.167 -0.208 RESID 73 (A): CA 54.323 54.323 54.740 -0.417 RESID 73 (A): CB 17.561 17.561 18.157 -0.595 RESID 73 (A): H 6.788 6.788 7.391 -0.603 RESID 74 (R): N 116.272 116.272 117.697 -1.425 RESID 74 (R): HA 3.887 3.887 3.701 0.186 RESID 74 (R): C 179.230 179.230 177.916 1.314 RESID 74 (R): CA 60.442 60.442 59.346 1.096 RESID 74 (R): CB 29.878 29.878 29.844 0.034 RESID 74 (R): H 8.145 8.145 8.478 -0.333 RESID 75 (D): N 120.487 120.487 119.603 0.884 RESID 75 (D): HA 4.446 4.446 4.449 -0.003 RESID 75 (D): C 178.040 178.040 178.247 -0.207 RESID 75 (D): CA 57.166 57.166 56.898 0.268 RESID 75 (D): CB 39.687 39.687 40.248 -0.561 RESID 75 (D): H 8.594 8.594 8.253 0.341 RESID 76 (A): N 122.773 122.773 123.182 -0.409 RESID 76 (A): HA 4.345 4.345 4.067 0.278 RESID 76 (A): C 181.221 181.221 179.735 1.486 RESID 76 (A): CA 55.245 55.245 55.302 -0.057 RESID 76 (A): CB 18.316 18.316 18.635 -0.319 RESID 76 (A): H 7.668 7.668 7.815 -0.147 RESID 77 (I): N 120.254 120.254 116.236 4.018 RESID 77 (I): HA 3.632 3.632 3.835 -0.203 RESID 77 (I): C 176.567 176.567 177.564 -0.997 RESID 77 (I): CA 66.365 66.365 64.828 1.537 RESID 77 (I): CB 37.947 37.947 37.424 0.523 RESID 77 (I): H 7.724 7.724 8.285 -0.561 RESID 78 (K): N 122.773 122.773 120.769 2.004 RESID 78 (K): HA 4.265 4.265 3.793 0.472 RESID 78 (K): C 178.382 178.382 178.633 -0.251 RESID 78 (K): CA 60.442 60.442 59.639 0.803 RESID 78 (K): CB 33.021 33.021 31.714 1.307 RESID 78 (K): H 8.465 8.465 8.326 0.139 RESID 79 (D): N 118.165 118.165 118.513 -0.348 RESID 79 (D): HA 4.353 4.353 4.543 -0.190 RESID 79 (D): C 179.289 179.289 178.271 1.018 RESID 79 (D): CA 57.245 57.245 56.740 0.505 RESID 79 (D): H 8.541 8.541 8.318 0.223 RESID 80 (A): N 122.362 122.362 123.130 -0.768 RESID 80 (A): HA 4.340 4.340 4.218 0.122 RESID 80 (A): C 179.265 179.265 179.957 -0.692 RESID 80 (A): CA 54.979 54.979 55.308 -0.329 RESID 80 (A): CB 18.254 18.254 18.679 -0.425 RESID 80 (A): H 7.727 7.727 7.867 -0.140 RESID 81 (Y): N 118.882 118.882 118.006 0.876 RESID 81 (Y): HA 4.115 4.115 4.288 -0.173 RESID 81 (Y): C 178.146 178.146 178.255 -0.109 RESID 81 (Y): CA 61.635 61.635 61.234 0.401 RESID 81 (Y): CB 38.115 38.115 38.443 -0.328 RESID 81 (Y): H 9.037 9.037 9.234 -0.197 RESID 82 (E): N 116.630 116.630 118.371 -1.741 RESID 82 (E): HA 3.816 3.816 4.178 -0.362 RESID 82 (E): C 178.664 178.664 178.341 0.323 RESID 82 (E): CA 59.304 59.304 58.587 0.717 RESID 82 (E): CB 28.848 28.848 29.698 -0.850 RESID 82 (E): H 8.854 8.854 8.131 0.723 RESID 83 (S): N 114.004 114.004 115.013 -1.009 RESID 83 (S): HA 4.164 4.164 4.272 -0.108 RESID 83 (S): C 174.387 174.387 175.606 -1.219 RESID 83 (S): CA 61.038 61.038 60.677 0.361 RESID 83 (S): CB 63.152 63.152 63.716 -0.564 RESID 83 (S): H 7.573 7.573 8.219 -0.646 RESID 84 (Y): N 117.323 117.323 119.436 -2.113 RESID 84 (Y): HA 4.595 4.595 4.688 -0.093 RESID 84 (Y): C 174.434 174.434 175.258 -0.824 RESID 84 (Y): CA 58.871 58.871 56.983 1.888 RESID 84 (Y): CB 41.746 41.746 38.609 3.137 RESID 84 (Y): H 7.319 7.319 8.164 -0.845 RESID 85 (C): N 118.762 118.762 119.289 -0.527 RESID 85 (C): HA 3.940 3.940 4.156 -0.216 RESID 85 (C): C 176.178 176.178 175.976 0.202 RESID 85 (C): CA 58.817 58.817 61.309 -2.492 RESID 85 (C): CB 26.042 26.042 28.168 -2.126 RESID 85 (C): H 7.670 7.670 7.750 -0.080 RESID 86 (G): N 113.730 113.730 115.735 -2.005 RESID 86 (G): C 174.587 174.587 173.650 0.937 RESID 86 (G): CA 45.214 45.214 44.892 0.322 RESID 86 (G): H 10.799 10.799 8.836 1.963 RESID 87 (I): N 122.743 122.743 117.848 4.895 RESID 87 (I): HA 4.291 4.291 4.600 -0.309 RESID 87 (I): C 174.340 174.340 173.431 0.909 RESID 87 (I): CA 60.968 60.968 59.726 1.242 RESID 87 (I): CB 35.512 35.512 39.542 -4.030 RESID 87 (I): H 8.023 8.023 7.533 0.490 RESID 88 (D): N 125.059 125.059 126.117 -1.058 RESID 88 (D): HA 4.750 4.750 5.173 -0.423 RESID 88 (D): C 175.895 175.895 174.724 1.171 RESID 88 (D): CA 54.319 54.319 54.636 -0.317 RESID 88 (D): CB 41.692 41.692 42.192 -0.500 RESID 88 (D): H 8.127 8.127 8.764 -0.637 RESID 89 (D): N 117.971 117.971 118.261 -0.290 RESID 89 (D): HA 4.822 4.822 4.758 0.064 RESID 89 (D): C 174.069 174.069 175.004 -0.935 RESID 89 (D): CA 52.369 52.369 53.460 -1.091 RESID 89 (D): CB 43.625 43.625 44.398 -0.773 RESID 89 (D): H 7.617 7.617 7.582 0.035 RESID 90 (C): N 126.238 126.238 119.826 6.412 RESID 90 (C): C 175.636 175.636 175.783 -0.147 RESID 90 (C): CA 56.215 56.215 55.834 0.381 RESID 90 (C): H 8.936 8.936 8.411 0.525 RESID 91 (P): HA 4.460 4.460 4.288 0.172 RESID 91 (P): C 178.629 178.629 178.341 0.288 RESID 91 (P): CA 64.614 64.614 64.995 -0.381 RESID 91 (P): CB 32.208 32.208 32.089 0.119 RESID 92 (Q): N 119.363 119.363 118.963 0.400 RESID 92 (Q): HA 4.060 4.060 4.004 0.056 RESID 92 (Q): C 178.181 178.181 177.923 0.258 RESID 92 (Q): CA 57.837 57.837 59.277 -1.440 RESID 92 (Q): CB 28.252 28.252 28.003 0.249 RESID 92 (Q): H 8.253 8.253 8.408 -0.155 RESID 93 (C): N 124.725 124.725 115.146 9.579 RESID 93 (C): HA 4.269 4.269 4.301 -0.032 RESID 93 (C): C 177.180 177.180 176.582 0.598 RESID 93 (C): CA 64.366 64.366 61.856 2.510 RESID 93 (C): CB 30.379 30.379 26.270 4.109 RESID 93 (C): H 8.581 8.581 8.413 0.168 RESID 94 (S): N 113.467 113.467 113.448 0.019 RESID 94 (S): HA 4.277 4.277 4.272 0.005 RESID 94 (S): C 174.481 174.481 176.053 -1.572 RESID 94 (S): CA 59.432 59.432 60.737 -1.305 RESID 94 (S): CB 63.217 63.217 63.318 -0.101 RESID 94 (S): H 7.753 7.753 7.440 0.313 RESID 95 (K): N 121.369 121.369 119.423 1.946 RESID 95 (K): HA 4.211 4.211 4.309 -0.098 RESID 95 (K): C 176.237 176.237 176.985 -0.748 RESID 95 (K): CA 56.622 56.622 58.124 -1.502 RESID 95 (K): CB 32.756 32.756 33.071 -0.315 RESID 95 (K): H 7.520 7.520 7.940 -0.420 RESID 96 (Y): N 121.000 121.000 117.275 3.725 RESID 96 (Y): HA 4.559 4.559 4.641 -0.082 RESID 96 (Y): C 175.577 175.577 174.454 1.123 RESID 96 (Y): CA 58.039 58.039 56.394 1.645 RESID 96 (Y): CB 38.694 38.694 41.683 -2.989 RESID 96 (Y): H 8.005 8.005 7.887 0.118 RESID 97 (I): N 123.003 123.003 117.687 5.316 RESID 97 (I): HA 4.120 4.120 4.480 -0.360 RESID 97 (I): C 175.194 175.194 175.397 -0.203 RESID 97 (I): CA 60.929 60.929 60.775 0.154 RESID 97 (I): CB 39.044 39.044 39.398 -0.354 RESID 97 (I): H 7.832 7.832 8.189 -0.357 RESID 98 (D): N 125.070 125.070 127.672 -2.602 RESID 98 (D): HA 4.627 4.627 4.731 -0.104 RESID 98 (D): C 174.976 174.976 175.568 -0.592 RESID 98 (D): CA 54.184 54.184 54.007 0.177 RESID 98 (D): CB 41.502 41.502 40.984 0.518 RESID 98 (D): H 8.245 8.245 8.412 -0.167 N HA C CA CB H RESID 17 (E): 0.344 -0.033 ----- ----- ----- -0.203 RESID 18 (Q): 1.946 -0.113 ----- ----- ----- 0.983 RESID 19 (W): 0.508 -0.272 1.614 2.417 0.341 0.533 RESID 20 (A): -0.906 0.194 1.537 0.944 0.502 1.106 RESID 21 (M): 1.115 0.509 0.446 -1.492 -2.092 0.943 RESID 22 (Q): -0.172 0.280 2.203 -0.299 -0.089 0.935 RESID 23 (T): 1.175 -0.247 1.126 0.728 -0.796 0.119 RESID 24 (L): 3.613 -0.133 -0.673 0.629 -0.357 0.534 RESID 25 (M): 1.806 0.219 3.355 -2.636 -0.652 0.249 RESID 26 (G): 3.314 ----- -1.179 0.534 ----- 0.900 RESID 27 (S): -6.528 0.197 0.123 -0.365 1.296 -0.283 RESID 28 (G): 2.653 ----- -0.543 -0.143 ----- -0.352 RESID 29 (V): 1.840 0.805 1.418 1.267 0.367 0.211 RESID 30 (L): -0.613 0.749 -0.305 -0.825 -1.248 -0.118 RESID 31 (A): 0.910 -0.167 -0.407 -0.084 1.204 0.335 RESID 32 (R): -3.110 0.507 2.956 0.276 -0.004 0.013 RESID 33 (C): 2.570 -0.477 -0.597 2.231 -2.144 -0.194 RESID 34 (R): -0.460 -0.139 0.523 0.360 0.724 -0.142 RESID 35 (I): 5.421 -0.109 1.119 1.138 0.399 1.634 RESID 36 (H): 1.924 -0.271 ----- ----- 1.262 0.503 RESID 37 (N): -1.596 -0.294 -1.512 1.282 0.086 -0.206 RESID 38 (D): -5.959 -0.359 1.370 0.065 -0.535 0.451 RESID 39 (V): 4.816 -0.120 -0.422 2.251 -1.720 1.007 RESID 40 (I): 1.865 -0.044 0.407 2.230 -0.751 0.370 RESID 41 (L): -3.302 0.354 0.766 -0.611 1.349 -0.004 RESID 42 (D): -1.847 0.147 0.830 0.290 -1.512 0.292 RESID 43 (S): 0.863 -0.451 0.946 1.395 0.591 0.070 RESID 44 (G): 2.757 ----- 0.461 0.404 ----- 0.587 RESID 45 (N): 1.636 -0.067 0.133 0.278 -0.022 0.439 RESID 46 (D): 0.007 -0.051 1.110 -0.062 2.653 -0.219 RESID 47 (A): -2.562 -0.087 0.183 -0.339 -2.001 0.568 RESID 48 (S): 1.445 0.372 ----- 0.905 ----- 0.901 RESID 49 (S): ----- ----- 0.669 0.830 ----- ----- RESID 50 (A): 1.318 0.036 -0.977 -0.027 0.519 0.283 RESID 51 (Y): -0.479 0.149 1.363 2.278 -0.264 -0.906 RESID 52 (K): 0.587 0.083 0.074 0.954 ----- 0.434 RESID 53 (L): 3.871 0.561 -0.691 -0.076 -0.177 -0.755 RESID 54 (G): 20.585 ----- -0.919 0.306 ----- 0.354 RESID 55 (T): 0.691 0.219 -1.694 1.199 ----- -0.388 RESID 56 (Y): -0.981 -0.148 -0.047 1.808 0.240 -0.393 RESID 57 (L): -0.618 -0.009 1.256 -0.053 -0.147 1.004 RESID 58 (Y): 6.847 -0.130 0.809 1.741 ----- 0.794 RESID 59 (Q): 1.755 -0.082 4.024 ----- ----- 0.455 RESID 67 (F): ----- 0.422 -0.217 -1.773 4.435 ----- RESID 68 (N): -3.035 ----- 0.328 2.121 0.201 1.123 RESID 69 (T): 10.504 0.234 -1.146 -2.812 3.381 -1.101 RESID 70 (L): -6.569 -1.313 0.289 -0.664 -0.528 -0.247 RESID 71 (T): -1.108 -0.226 -0.932 -0.266 0.319 -0.547 RESID 72 (E): -1.013 0.031 1.052 -0.410 1.903 -0.089 RESID 73 (A): 0.688 -1.377 -0.208 -0.417 -0.595 -0.603 RESID 74 (R): -1.425 0.186 1.314 1.096 0.034 -0.333 RESID 75 (D): 0.884 -0.003 -0.207 0.268 -0.561 0.341 RESID 76 (A): -0.409 0.278 1.486 -0.057 -0.319 -0.147 RESID 77 (I): 4.018 -0.203 -0.997 1.537 0.523 -0.561 RESID 78 (K): 2.004 0.472 -0.251 0.803 1.307 0.139 RESID 79 (D): -0.348 -0.190 1.018 0.505 ----- 0.223 RESID 80 (A): -0.768 0.122 -0.692 -0.329 -0.425 -0.140 RESID 81 (Y): 0.876 -0.173 -0.109 0.401 -0.328 -0.197 RESID 82 (E): -1.741 -0.362 0.323 0.717 -0.850 0.723 RESID 83 (S): -1.009 -0.108 -1.219 0.361 -0.564 -0.646 RESID 84 (Y): -2.113 -0.093 -0.824 1.888 3.137 -0.845 RESID 85 (C): -0.527 -0.216 0.202 -2.492 -2.126 -0.080 RESID 86 (G): -2.005 ----- 0.937 0.322 ----- 1.963 RESID 87 (I): 4.895 -0.309 0.909 1.242 -4.030 0.490 RESID 88 (D): -1.058 -0.423 1.171 -0.317 -0.500 -0.637 RESID 89 (D): -0.290 0.064 -0.935 -1.091 -0.773 0.035 RESID 90 (C): 6.412 ----- -0.147 0.381 ----- 0.525 RESID 91 (P): ----- 0.172 0.288 -0.381 0.119 ----- RESID 92 (Q): 0.400 0.056 0.258 -1.440 0.249 -0.155 RESID 93 (C): 9.579 -0.032 0.598 2.510 4.109 0.168 RESID 94 (S): 0.019 0.005 -1.572 -1.305 -0.101 0.313 RESID 95 (K): 1.946 -0.098 -0.748 -1.502 -0.315 -0.420 RESID 96 (Y): 3.725 -0.082 1.123 1.645 -2.989 0.118 RESID 97 (I): 5.316 -0.360 -0.203 0.154 -0.354 -0.357 RESID 98 (D): -2.602 -0.104 -0.592 0.177 0.518 -0.167 DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 72 Average Difference: -1.032 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 78 Average Difference: -0.002 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 71 Average Difference: -0.298 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 71 Average Difference: -0.318 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.497 ppm Count: 60 Average Difference: -0.032 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 72 Average Difference: -0.163 +/- 0.592 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.238 0.092 RESID 17 (E): N 119.126 119.126 119.019 0.107 RESID 17 (E): HA 4.329 4.329 4.209 0.120 RESID 17 (E): H 8.422 8.422 8.382 0.040 RESID 18 (Q): N 120.450 120.450 120.359 0.091 RESID 18 (Q): HA 4.081 4.081 4.074 0.007 RESID 18 (Q): H 8.729 8.729 8.190 0.539 RESID 19 (W): N 121.902 121.902 120.911 0.991 RESID 19 (W): HA 4.125 4.125 4.255 -0.130 RESID 19 (W): C 179.400 179.400 177.215 2.185 RESID 19 (W): CA 62.361 62.361 60.568 1.793 RESID 19 (W): CB 29.938 29.938 29.115 0.823 RESID 19 (W): H 8.561 8.561 8.101 0.460 RESID 20 (A): N 122.759 122.759 121.286 1.473 RESID 20 (A): HA 3.815 3.815 3.468 0.347 RESID 20 (A): C 180.433 180.433 179.391 1.042 RESID 20 (A): CA 55.619 55.619 54.342 1.277 RESID 20 (A): CB 18.474 18.474 17.985 0.489 RESID 20 (A): H 8.828 8.828 7.312 1.516 RESID 21 (M): N 117.474 117.474 117.368 0.106 RESID 21 (M): HA 4.479 4.479 4.020 0.459 RESID 21 (M): C 178.744 178.744 178.258 0.486 RESID 21 (M): CA 56.778 56.778 59.015 -2.237 RESID 21 (M): CB 29.956 29.956 32.423 -2.467 RESID 21 (M): H 8.702 8.702 8.177 0.525 RESID 22 (Q): N 119.738 119.738 118.296 1.442 RESID 22 (Q): HA 4.025 4.025 3.889 0.136 RESID 22 (Q): C 180.104 180.104 177.937 2.167 RESID 22 (Q): CA 58.872 58.872 59.502 -0.630 RESID 22 (Q): CB 27.880 27.880 27.806 0.073 RESID 22 (Q): H 8.531 8.531 7.554 0.977 RESID 23 (T): N 117.049 117.049 114.467 2.582 RESID 23 (T): HA 3.715 3.715 4.027 -0.312 RESID 23 (T): C 177.477 177.477 176.810 0.667 RESID 23 (T): CA 66.380 66.380 64.540 1.840 RESID 23 (T): CB 67.579 67.579 68.466 -0.887 RESID 23 (T): H 7.752 7.752 7.527 0.225 RESID 24 (L): N 125.735 125.735 121.947 3.788 RESID 24 (L): HA 3.731 3.731 3.910 -0.179 RESID 24 (L): C 178.544 178.544 179.832 -1.288 RESID 24 (L): CA 58.882 58.882 58.468 0.414 RESID 24 (L): CB 41.550 41.550 41.904 -0.354 RESID 24 (L): H 7.886 7.886 7.726 0.160 RESID 25 (M): N 118.622 118.622 116.398 2.224 RESID 25 (M): HA 4.717 4.717 4.583 0.134 RESID 25 (M): C 181.465 181.465 178.124 3.341 RESID 25 (M): CA 55.604 55.604 58.157 -2.553 RESID 25 (M): CB 32.071 32.071 32.720 -0.649 RESID 25 (M): H 8.619 8.619 8.438 0.181 RESID 26 (G): N 110.755 110.755 107.761 2.994 RESID 26 (G): C 174.662 174.662 175.578 -0.916 RESID 26 (G): CA 46.788 46.788 46.371 0.417 RESID 26 (G): H 8.953 8.953 8.084 0.869 RESID 27 (S): N 109.977 109.977 116.223 -6.246 RESID 27 (S): HA 4.422 4.422 4.185 0.237 RESID 27 (S): C 175.612 175.612 175.648 -0.036 RESID 27 (S): CA 58.309 58.309 59.675 -1.366 RESID 27 (S): CB 64.423 64.423 63.312 1.111 RESID 27 (S): H 7.335 7.335 7.642 -0.307 RESID 28 (G): N 110.105 110.105 108.363 1.742 RESID 28 (G): C 174.029 174.029 175.168 -1.139 RESID 28 (G): CA 45.371 45.371 45.494 -0.123 RESID 28 (G): H 7.536 7.536 7.852 -0.316 RESID 29 (V): N 121.444 121.444 120.820 0.624 RESID 29 (V): HA 4.720 4.720 3.900 0.820 RESID 29 (V): C 177.149 177.149 176.256 0.893 RESID 29 (V): CA 66.474 66.474 64.673 1.801 RESID 29 (V): CB 32.694 32.694 32.397 0.297 RESID 29 (V): H 7.738 7.738 7.543 0.195 RESID 30 (L): N 115.594 115.594 116.858 -1.264 RESID 30 (L): HA 5.349 5.349 4.265 1.084 RESID 30 (L): C 174.427 174.427 174.952 -0.525 RESID 30 (L): CA 52.231 52.231 53.655 -1.424 RESID 30 (L): CB 43.525 43.525 43.728 -0.203 RESID 30 (L): H 7.090 7.090 7.170 -0.080 RESID 31 (A): N 122.020 122.020 120.940 1.080 RESID 31 (A): HA 4.539 4.539 4.648 -0.109 RESID 31 (A): C 175.130 175.130 175.413 -0.283 RESID 31 (A): CA 50.963 50.963 50.797 0.166 RESID 31 (A): CB 22.314 22.314 21.628 0.686 RESID 31 (A): H 8.981 8.981 8.386 0.595 RESID 32 (R): N 118.606 118.606 119.998 -1.392 RESID 32 (R): HA 5.342 5.342 4.565 0.777 RESID 32 (R): C 178.051 178.051 174.759 3.292 RESID 32 (R): CA 54.543 54.543 53.853 0.690 RESID 32 (R): CB 31.485 31.485 31.450 0.036 RESID 32 (R): H 8.223 8.223 8.147 0.076 RESID 33 (C): N 125.750 125.750 121.206 4.544 RESID 33 (C): HA 4.117 4.117 4.509 -0.392 RESID 33 (C): C 175.978 175.978 176.956 -0.978 RESID 33 (C): CA 60.620 60.620 58.808 1.812 RESID 33 (C): CB 27.213 27.213 29.070 -1.857 RESID 33 (C): H 8.314 8.314 8.667 -0.353 RESID 34 (R): N 128.053 128.053 126.447 1.606 RESID 34 (R): HA 3.926 3.926 4.136 -0.210 RESID 34 (R): C 176.565 176.565 175.795 0.770 RESID 34 (R): CA 58.719 58.719 58.767 -0.048 RESID 34 (R): CB 30.159 30.159 29.859 0.300 RESID 34 (R): H 8.578 8.578 8.895 -0.317 RESID 35 (I): N 122.502 122.502 117.134 5.368 RESID 35 (I): HA 3.843 3.843 4.176 -0.333 RESID 35 (I): C 176.028 176.028 175.195 0.833 RESID 35 (I): CA 62.035 62.035 61.300 0.735 RESID 35 (I): CB 39.125 39.125 38.446 0.679 RESID 35 (I): H 8.932 8.932 7.639 1.293 RESID 36 (H): N 121.974 121.974 114.897 7.077 RESID 36 (H): HA 4.569 4.569 4.899 -0.330 RESID 36 (H): CB 31.187 31.187 31.058 0.129 RESID 36 (H): H 8.078 8.078 7.217 0.861 RESID 37 (N): N 119.433 119.433 119.399 0.034 RESID 37 (N): HA 4.399 4.399 4.711 -0.312 RESID 37 (N): C 173.906 173.906 175.438 -1.532 RESID 37 (N): CA 56.407 56.407 53.536 2.871 RESID 37 (N): CB 39.331 39.331 39.097 0.234 RESID 37 (N): H 8.386 8.386 8.575 -0.189 RESID 38 (D): N 112.673 112.673 118.739 -6.066 RESID 38 (D): HA 4.385 4.385 4.645 -0.260 RESID 38 (D): C 175.841 175.841 175.199 0.642 RESID 38 (D): CA 53.983 53.983 55.060 -1.077 RESID 38 (D): CB 40.263 40.263 40.649 -0.386 RESID 38 (D): H 8.880 8.880 8.565 0.315 RESID 39 (V): N 124.385 124.385 117.189 7.196 RESID 39 (V): HA 3.944 3.944 4.106 -0.162 RESID 39 (V): C 173.731 173.731 174.949 -1.218 RESID 39 (V): CA 63.514 63.514 61.092 2.422 RESID 39 (V): CB 32.408 32.408 33.633 -1.225 RESID 39 (V): H 8.253 8.253 7.728 0.525 RESID 40 (I): N 128.130 128.130 124.300 3.830 RESID 40 (I): HA 4.222 4.222 4.123 0.099 RESID 40 (I): C 174.090 174.090 173.758 0.332 RESID 40 (I): CA 60.635 60.635 59.636 0.999 RESID 40 (I): CB 38.281 38.281 39.335 -1.054 RESID 40 (I): H 7.836 7.836 7.671 0.165 RESID 41 (L): N 124.924 124.924 127.320 -2.396 RESID 41 (L): HA 4.884 4.884 4.696 0.188 RESID 41 (L): C 175.989 175.989 175.125 0.864 RESID 41 (L): CA 52.654 52.654 52.932 -0.278 RESID 41 (L): CB 45.122 45.122 45.457 -0.335 RESID 41 (L): H 8.836 8.836 8.560 0.276 RESID 42 (D): N 119.247 119.247 120.767 -1.520 RESID 42 (D): HA 4.858 4.858 4.912 -0.054 RESID 42 (D): C 176.128 176.128 175.499 0.629 RESID 42 (D): CA 53.328 53.328 54.673 -1.345 RESID 42 (D): CB 41.408 41.408 42.611 -1.203 RESID 42 (D): H 8.725 8.725 8.530 0.195 RESID 43 (S): N 123.344 123.344 119.871 3.473 RESID 43 (S): HA 4.178 4.178 4.591 -0.413 RESID 43 (S): C 176.291 176.291 175.381 0.910 RESID 43 (S): CA 60.431 60.431 58.490 1.941 RESID 43 (S): CB 64.943 64.943 64.753 0.190 RESID 43 (S): H 8.462 8.462 8.550 -0.088 RESID 44 (G): N 112.184 112.184 109.761 2.423 RESID 44 (G): C 174.525 174.525 173.788 0.737 RESID 44 (G): CA 45.368 45.368 45.004 0.364 RESID 44 (G): H 9.230 9.230 8.432 0.798 RESID 45 (N): N 119.774 119.774 117.686 2.088 RESID 45 (N): HA 4.681 4.681 4.891 -0.210 RESID 45 (N): C 174.866 174.866 173.564 1.302 RESID 45 (N): CA 52.807 52.807 52.034 0.773 RESID 45 (N): CB 39.241 39.241 41.241 -2.000 RESID 45 (N): H 8.486 8.486 8.012 0.474 RESID 46 (D): N 120.223 120.223 120.347 -0.124 RESID 46 (D): HA 4.367 4.367 4.384 -0.017 RESID 46 (D): C 177.272 177.272 176.370 0.902 RESID 46 (D): CA 54.869 54.869 55.113 -0.244 RESID 46 (D): CB 42.461 42.461 40.695 1.766 RESID 46 (D): H 8.387 8.387 8.656 -0.269 RESID 47 (A): N 126.587 126.587 129.855 -3.268 RESID 47 (A): HA 3.741 3.741 3.849 -0.108 RESID 47 (A): C 177.980 177.980 177.424 0.556 RESID 47 (A): CA 53.866 53.866 53.462 0.404 RESID 47 (A): CB 16.554 16.554 18.452 -1.898 RESID 47 (A): H 8.747 8.747 8.124 0.623 RESID 48 (S): N 115.463 115.463 114.424 1.039 RESID 48 (S): HA 4.203 4.203 3.955 0.248 RESID 48 (S): CA 61.994 61.994 62.043 -0.049 RESID 48 (S): H 8.973 8.973 8.009 0.964 RESID 49 (S): C 176.587 176.587 175.790 0.797 RESID 49 (S): CA 62.279 62.279 61.101 1.178 RESID 50 (A): N 125.775 125.775 124.467 1.308 RESID 50 (A): HA 4.076 4.076 4.177 -0.101 RESID 50 (A): C 179.125 179.125 180.479 -1.354 RESID 50 (A): CA 54.822 54.822 55.010 -0.188 RESID 50 (A): CB 18.834 18.834 18.331 0.503 RESID 50 (A): H 7.620 7.620 7.748 -0.128 RESID 51 (Y): N 117.562 117.562 117.298 0.264 RESID 51 (Y): HA 4.275 4.275 4.304 -0.029 RESID 51 (Y): C 179.622 179.622 178.322 1.300 RESID 51 (Y): CA 60.966 60.966 58.100 2.866 RESID 51 (Y): CB 36.803 36.803 37.101 -0.298 RESID 51 (Y): H 7.397 7.397 8.350 -0.953 RESID 52 (K): N 121.441 121.441 122.443 -1.002 RESID 52 (K): HA 4.103 4.103 4.175 -0.072 RESID 52 (K): C 179.041 179.041 178.996 0.045 RESID 52 (K): CA 59.827 59.827 59.765 0.062 RESID 52 (K): H 8.332 8.332 8.085 0.247 RESID 53 (L): N 122.286 122.286 117.907 4.379 RESID 53 (L): HA 4.376 4.376 4.399 -0.023 RESID 53 (L): C 178.373 178.373 179.008 -0.635 RESID 53 (L): CA 57.863 57.863 57.868 -0.005 RESID 53 (L): CB 41.288 41.288 41.150 0.138 RESID 53 (L): H 7.671 7.671 8.513 -0.842 RESID 54 (G): N 127.824 127.824 108.085 19.739 RESID 54 (G): C 174.865 174.865 175.918 -1.053 RESID 54 (G): CA 47.971 47.971 47.551 0.420 RESID 54 (G): H 9.020 9.020 8.758 0.262 RESID 55 (T): N 117.961 117.961 117.288 0.673 RESID 55 (T): HA 4.445 4.445 4.235 0.210 RESID 55 (T): C 175.188 175.188 176.082 -0.894 RESID 55 (T): CA 67.593 67.593 66.797 0.796 RESID 55 (T): H 8.123 8.123 8.542 -0.419 RESID 56 (Y): N 122.294 122.294 124.733 -2.439 RESID 56 (Y): HA 4.346 4.346 4.323 0.023 RESID 56 (Y): C 177.909 177.909 177.422 0.487 RESID 56 (Y): CA 61.147 61.147 61.776 -0.629 RESID 56 (Y): CB 37.981 37.981 38.210 -0.229 RESID 56 (Y): H 7.697 7.697 8.215 -0.518 RESID 57 (L): N 118.703 118.703 118.414 0.289 RESID 57 (L): HA 3.914 3.914 3.654 0.260 RESID 57 (L): C 180.087 180.087 178.924 1.163 RESID 57 (L): CA 57.780 57.780 57.393 0.387 RESID 57 (L): CB 42.026 42.026 42.002 0.024 RESID 57 (L): H 8.909 8.909 7.819 1.090 RESID 58 (Y): N 120.667 120.667 117.759 2.908 RESID 58 (Y): HA 4.209 4.209 4.188 0.021 RESID 58 (Y): C 177.511 177.511 176.417 1.094 RESID 58 (Y): CA 61.641 61.641 60.394 1.247 RESID 58 (Y): H 8.971 8.971 7.982 0.989 RESID 59 (Q): N 119.344 119.344 115.414 3.930 RESID 59 (Q): HA 4.668 4.668 4.580 0.088 RESID 59 (Q): C 179.270 179.270 174.050 5.220 RESID 59 (Q): H 8.378 8.378 8.124 0.254 RESID 67 (F): HA 4.852 4.852 4.680 0.172 RESID 67 (F): C 175.889 175.889 175.820 0.069 RESID 67 (F): CA 55.576 55.576 58.782 -3.207 RESID 67 (F): CB 42.444 42.444 39.489 2.954 RESID 68 (N): N 120.775 120.775 118.151 2.624 RESID 68 (N): C 175.338 175.338 174.506 0.832 RESID 68 (N): CA 55.092 55.092 52.785 2.307 RESID 68 (N): CB 40.006 40.006 39.593 0.413 RESID 68 (N): H 9.560 9.560 7.930 1.630 RESID 69 (T): N 127.914 127.914 112.743 15.171 RESID 69 (T): HA 4.732 4.732 4.753 -0.021 RESID 69 (T): C 173.530 173.530 174.941 -1.411 RESID 69 (T): CA 58.877 58.877 60.687 -1.810 RESID 69 (T): CB 73.620 73.620 71.228 2.393 RESID 69 (T): H 7.237 7.237 8.323 -1.086 RESID 70 (L): N 122.013 122.013 125.623 -3.610 RESID 70 (L): HA 3.005 3.005 4.198 -1.193 RESID 70 (L): C 178.252 178.252 178.179 0.073 RESID 70 (L): CA 56.721 56.721 57.024 -0.303 RESID 70 (L): CB 41.199 41.199 41.647 -0.448 RESID 70 (L): H 8.614 8.614 8.628 -0.014 RESID 71 (T): N 114.041 114.041 114.451 -0.410 RESID 71 (T): HA 3.620 3.620 3.826 -0.206 RESID 71 (T): C 175.400 175.400 176.261 -0.861 RESID 71 (T): CA 66.405 66.405 67.561 -1.156 RESID 71 (T): CB 68.517 68.517 68.471 0.046 RESID 71 (T): H 7.694 7.694 8.427 -0.733 RESID 72 (E): N 120.141 120.141 120.891 -0.750 RESID 72 (E): HA 3.997 3.997 3.895 0.102 RESID 72 (E): C 178.982 178.982 178.386 0.596 RESID 72 (E): CA 59.250 59.250 59.687 -0.437 RESID 72 (E): CB 30.907 30.907 29.363 1.544 RESID 72 (E): H 7.514 7.514 7.599 -0.085 RESID 73 (A): N 123.400 123.400 122.034 1.366 RESID 73 (A): HA 2.167 2.167 3.695 -1.528 RESID 73 (A): C 178.959 178.959 179.226 -0.267 RESID 73 (A): CA 54.323 54.323 54.641 -0.318 RESID 73 (A): CB 17.561 17.561 17.606 -0.045 RESID 73 (A): H 6.788 6.788 7.441 -0.653 RESID 74 (R): N 116.272 116.272 119.053 -2.781 RESID 74 (R): HA 3.887 3.887 3.691 0.196 RESID 74 (R): C 179.230 179.230 178.004 1.226 RESID 74 (R): CA 60.442 60.442 59.449 0.993 RESID 74 (R): CB 29.878 29.878 30.017 -0.139 RESID 74 (R): H 8.145 8.145 8.157 -0.012 RESID 75 (D): N 120.487 120.487 118.556 1.931 RESID 75 (D): HA 4.446 4.446 4.417 0.029 RESID 75 (D): C 178.040 178.040 178.173 -0.133 RESID 75 (D): CA 57.166 57.166 56.913 0.253 RESID 75 (D): CB 39.687 39.687 41.041 -1.353 RESID 75 (D): H 8.594 8.594 8.094 0.500 RESID 76 (A): N 122.773 122.773 123.493 -0.720 RESID 76 (A): HA 4.345 4.345 3.996 0.349 RESID 76 (A): C 181.221 181.221 179.766 1.455 RESID 76 (A): CA 55.245 55.245 55.193 0.052 RESID 76 (A): CB 18.316 18.316 18.489 -0.173 RESID 76 (A): H 7.668 7.668 8.028 -0.360 RESID 77 (I): N 120.254 120.254 118.846 1.408 RESID 77 (I): HA 3.632 3.632 3.740 -0.108 RESID 77 (I): C 176.567 176.567 177.874 -1.307 RESID 77 (I): CA 66.365 66.365 65.662 0.703 RESID 77 (I): CB 37.947 37.947 37.731 0.216 RESID 77 (I): H 7.724 7.724 8.538 -0.814 RESID 78 (K): N 122.773 122.773 120.032 2.741 RESID 78 (K): HA 4.265 4.265 3.793 0.472 RESID 78 (K): C 178.382 178.382 178.614 -0.232 RESID 78 (K): CA 60.442 60.442 59.249 1.193 RESID 78 (K): CB 33.021 33.021 31.730 1.291 RESID 78 (K): H 8.465 8.465 7.995 0.470 RESID 79 (D): N 118.165 118.165 119.020 -0.855 RESID 79 (D): HA 4.353 4.353 4.482 -0.129 RESID 79 (D): C 179.289 179.289 178.179 1.110 RESID 79 (D): CA 57.245 57.245 57.143 0.102 RESID 79 (D): H 8.541 8.541 8.247 0.294 RESID 80 (A): N 122.362 122.362 122.880 -0.518 RESID 80 (A): HA 4.340 4.340 4.221 0.119 RESID 80 (A): C 179.265 179.265 180.185 -0.920 RESID 80 (A): CA 54.979 54.979 55.209 -0.230 RESID 80 (A): CB 18.254 18.254 18.405 -0.151 RESID 80 (A): H 7.727 7.727 7.852 -0.125 RESID 81 (Y): N 118.882 118.882 118.622 0.260 RESID 81 (Y): HA 4.115 4.115 4.355 -0.240 RESID 81 (Y): C 178.146 178.146 178.727 -0.581 RESID 81 (Y): CA 61.635 61.635 60.721 0.914 RESID 81 (Y): CB 38.115 38.115 38.131 -0.016 RESID 81 (Y): H 9.037 9.037 9.213 -0.176 RESID 82 (E): N 116.630 116.630 118.198 -1.568 RESID 82 (E): HA 3.816 3.816 4.118 -0.302 RESID 82 (E): C 178.664 178.664 178.574 0.090 RESID 82 (E): CA 59.304 59.304 58.099 1.204 RESID 82 (E): CB 28.848 28.848 29.118 -0.270 RESID 82 (E): H 8.854 8.854 8.097 0.757 RESID 83 (S): N 114.004 114.004 114.784 -0.780 RESID 83 (S): HA 4.164 4.164 4.268 -0.104 RESID 83 (S): C 174.387 174.387 176.024 -1.637 RESID 83 (S): CA 61.038 61.038 60.968 0.070 RESID 83 (S): CB 63.152 63.152 63.330 -0.177 RESID 83 (S): H 7.573 7.573 8.281 -0.708 RESID 84 (Y): N 117.323 117.323 118.190 -0.867 RESID 84 (Y): HA 4.595 4.595 4.670 -0.075 RESID 84 (Y): C 174.434 174.434 175.381 -0.947 RESID 84 (Y): CA 58.871 58.871 57.632 1.240 RESID 84 (Y): CB 41.746 41.746 39.210 2.536 RESID 84 (Y): H 7.319 7.319 8.231 -0.912 RESID 85 (C): N 118.762 118.762 119.116 -0.354 RESID 85 (C): HA 3.940 3.940 4.240 -0.300 RESID 85 (C): C 176.178 176.178 176.576 -0.398 RESID 85 (C): CA 58.817 58.817 61.738 -2.921 RESID 85 (C): CB 26.042 26.042 28.597 -2.555 RESID 85 (C): H 7.670 7.670 8.094 -0.424 RESID 86 (G): N 113.730 113.730 115.570 -1.840 RESID 86 (G): C 174.587 174.587 173.198 1.389 RESID 86 (G): CA 45.214 45.214 45.057 0.157 RESID 86 (G): H 10.799 10.799 8.796 2.003 RESID 87 (I): N 122.743 122.743 118.165 4.578 RESID 87 (I): HA 4.291 4.291 4.666 -0.375 RESID 87 (I): C 174.340 174.340 173.939 0.401 RESID 87 (I): CA 60.968 60.968 59.419 1.549 RESID 87 (I): CB 35.512 35.512 39.310 -3.798 RESID 87 (I): H 8.023 8.023 7.342 0.681 RESID 88 (D): N 125.059 125.059 126.087 -1.028 RESID 88 (D): HA 4.750 4.750 5.105 -0.355 RESID 88 (D): C 175.895 175.895 176.280 -0.385 RESID 88 (D): CA 54.319 54.319 53.698 0.621 RESID 88 (D): CB 41.692 41.692 41.773 -0.081 RESID 88 (D): H 8.127 8.127 8.845 -0.718 RESID 89 (D): N 117.971 117.971 118.200 -0.229 RESID 89 (D): HA 4.822 4.822 4.653 0.169 RESID 89 (D): C 174.069 174.069 175.225 -1.156 RESID 89 (D): CA 52.369 52.369 53.030 -0.661 RESID 89 (D): CB 43.625 43.625 43.814 -0.189 RESID 89 (D): H 7.617 7.617 7.815 -0.198 RESID 90 (C): N 126.238 126.238 123.240 2.998 RESID 90 (C): C 175.636 175.636 175.397 0.239 RESID 90 (C): CA 56.215 56.215 57.232 -1.017 RESID 90 (C): H 8.936 8.936 8.524 0.412 RESID 91 (P): HA 4.460 4.460 4.400 0.060 RESID 91 (P): C 178.629 178.629 178.059 0.570 RESID 91 (P): CA 64.614 64.614 65.101 -0.487 RESID 91 (P): CB 32.208 32.208 31.775 0.433 RESID 92 (Q): N 119.363 119.363 118.800 0.563 RESID 92 (Q): HA 4.060 4.060 4.172 -0.112 RESID 92 (Q): C 178.181 178.181 178.386 -0.205 RESID 92 (Q): CA 57.837 57.837 58.899 -1.062 RESID 92 (Q): CB 28.252 28.252 27.864 0.388 RESID 92 (Q): H 8.253 8.253 8.772 -0.519 RESID 93 (C): N 124.725 124.725 114.642 10.083 RESID 93 (C): HA 4.269 4.269 4.500 -0.231 RESID 93 (C): C 177.180 177.180 175.700 1.480 RESID 93 (C): CA 64.366 64.366 61.257 3.109 RESID 93 (C): CB 30.379 30.379 26.652 3.727 RESID 93 (C): H 8.581 8.581 7.825 0.756 RESID 94 (S): N 113.467 113.467 111.774 1.693 RESID 94 (S): HA 4.277 4.277 4.374 -0.097 RESID 94 (S): C 174.481 174.481 175.907 -1.426 RESID 94 (S): CA 59.432 59.432 60.036 -0.604 RESID 94 (S): CB 63.217 63.217 63.176 0.041 RESID 94 (S): H 7.753 7.753 7.870 -0.117 RESID 95 (K): N 121.369 121.369 119.713 1.656 RESID 95 (K): HA 4.211 4.211 4.408 -0.197 RESID 95 (K): C 176.237 176.237 176.087 0.150 RESID 95 (K): CA 56.622 56.622 57.086 -0.464 RESID 95 (K): CB 32.756 32.756 34.213 -1.457 RESID 95 (K): H 7.520 7.520 7.976 -0.456 RESID 96 (Y): N 121.000 121.000 119.397 1.603 RESID 96 (Y): HA 4.559 4.559 4.702 -0.143 RESID 96 (Y): C 175.577 175.577 174.340 1.237 RESID 96 (Y): CA 58.039 58.039 57.019 1.020 RESID 96 (Y): CB 38.694 38.694 41.339 -2.645 RESID 96 (Y): H 8.005 8.005 7.840 0.165 RESID 97 (I): N 123.003 123.003 120.217 2.786 RESID 97 (I): HA 4.120 4.120 3.883 0.237 RESID 97 (I): C 175.194 175.194 175.422 -0.228 RESID 97 (I): CA 60.929 60.929 61.719 -0.790 RESID 97 (I): CB 39.044 39.044 38.340 0.704 RESID 97 (I): H 7.832 7.832 7.162 0.670 RESID 98 (D): N 125.070 125.070 125.027 0.043 RESID 98 (D): HA 4.627 4.627 4.744 -0.117 RESID 98 (D): C 174.976 174.976 175.577 -0.601 RESID 98 (D): CA 54.184 54.184 53.231 0.953 RESID 98 (D): CB 41.502 41.502 41.087 0.415 RESID 98 (D): H 8.245 8.245 8.295 -0.050 N HA C CA CB H RESID 17 (E): 0.107 0.120 ----- ----- ----- 0.040 RESID 18 (Q): 0.091 0.007 ----- ----- ----- 0.539 RESID 19 (W): 0.991 -0.130 2.185 1.793 0.823 0.460 RESID 20 (A): 1.473 0.347 1.042 1.277 0.489 1.516 RESID 21 (M): 0.106 0.459 0.486 -2.237 -2.467 0.525 RESID 22 (Q): 1.442 0.136 2.167 -0.630 0.073 0.977 RESID 23 (T): 2.582 -0.312 0.667 1.840 -0.887 0.225 RESID 24 (L): 3.788 -0.179 -1.288 0.414 -0.354 0.160 RESID 25 (M): 2.224 0.134 3.341 -2.553 -0.649 0.181 RESID 26 (G): 2.994 ----- -0.916 0.417 ----- 0.869 RESID 27 (S): -6.246 0.237 -0.036 -1.366 1.111 -0.307 RESID 28 (G): 1.742 ----- -1.139 -0.123 ----- -0.316 RESID 29 (V): 0.624 0.820 0.893 1.801 0.297 0.195 RESID 30 (L): -1.264 1.084 -0.525 -1.424 -0.203 -0.080 RESID 31 (A): 1.080 -0.109 -0.283 0.166 0.686 0.595 RESID 32 (R): -1.392 0.777 3.292 0.690 0.036 0.076 RESID 33 (C): 4.544 -0.392 -0.978 1.812 -1.857 -0.353 RESID 34 (R): 1.606 -0.210 0.770 -0.048 0.300 -0.317 RESID 35 (I): 5.368 -0.333 0.833 0.735 0.679 1.293 RESID 36 (H): 7.077 -0.330 ----- ----- 0.129 0.861 RESID 37 (N): 0.034 -0.312 -1.532 2.871 0.234 -0.189 RESID 38 (D): -6.066 -0.260 0.642 -1.077 -0.386 0.315 RESID 39 (V): 7.196 -0.162 -1.218 2.422 -1.225 0.525 RESID 40 (I): 3.830 0.099 0.332 0.999 -1.054 0.165 RESID 41 (L): -2.396 0.188 0.864 -0.278 -0.335 0.276 RESID 42 (D): -1.520 -0.054 0.629 -1.345 -1.203 0.195 RESID 43 (S): 3.473 -0.413 0.910 1.941 0.190 -0.088 RESID 44 (G): 2.423 ----- 0.737 0.364 ----- 0.798 RESID 45 (N): 2.088 -0.210 1.302 0.773 -2.000 0.474 RESID 46 (D): -0.124 -0.017 0.902 -0.244 1.766 -0.269 RESID 47 (A): -3.268 -0.108 0.556 0.404 -1.898 0.623 RESID 48 (S): 1.039 0.248 ----- -0.049 ----- 0.964 RESID 49 (S): ----- ----- 0.797 1.178 ----- ----- RESID 50 (A): 1.308 -0.101 -1.354 -0.188 0.503 -0.128 RESID 51 (Y): 0.264 -0.029 1.300 2.866 -0.298 -0.953 RESID 52 (K): -1.002 -0.072 0.045 0.062 ----- 0.247 RESID 53 (L): 4.379 -0.023 -0.635 -0.005 0.138 -0.842 RESID 54 (G): 19.739 ----- -1.053 0.420 ----- 0.262 RESID 55 (T): 0.673 0.210 -0.894 0.796 ----- -0.419 RESID 56 (Y): -2.439 0.023 0.487 -0.629 -0.229 -0.518 RESID 57 (L): 0.289 0.260 1.163 0.387 0.024 1.090 RESID 58 (Y): 2.908 0.021 1.094 1.247 ----- 0.989 RESID 59 (Q): 3.930 0.088 5.220 ----- ----- 0.254 RESID 67 (F): ----- 0.172 0.069 -3.207 2.954 ----- RESID 68 (N): 2.624 ----- 0.832 2.307 0.413 1.630 RESID 69 (T): 15.171 -0.021 -1.411 -1.810 2.393 -1.086 RESID 70 (L): -3.610 -1.193 0.073 -0.303 -0.448 -0.014 RESID 71 (T): -0.410 -0.206 -0.861 -1.156 0.046 -0.733 RESID 72 (E): -0.750 0.102 0.596 -0.437 1.544 -0.085 RESID 73 (A): 1.366 -1.528 -0.267 -0.318 -0.045 -0.653 RESID 74 (R): -2.781 0.196 1.226 0.993 -0.139 -0.012 RESID 75 (D): 1.931 0.029 -0.133 0.253 -1.353 0.500 RESID 76 (A): -0.720 0.349 1.455 0.052 -0.173 -0.360 RESID 77 (I): 1.408 -0.108 -1.307 0.703 0.216 -0.814 RESID 78 (K): 2.741 0.472 -0.232 1.193 1.291 0.470 RESID 79 (D): -0.855 -0.129 1.110 0.102 ----- 0.294 RESID 80 (A): -0.518 0.119 -0.920 -0.230 -0.151 -0.125 RESID 81 (Y): 0.260 -0.240 -0.581 0.914 -0.016 -0.176 RESID 82 (E): -1.568 -0.302 0.090 1.204 -0.270 0.757 RESID 83 (S): -0.780 -0.104 -1.637 0.070 -0.177 -0.708 RESID 84 (Y): -0.867 -0.075 -0.947 1.240 2.536 -0.912 RESID 85 (C): -0.354 -0.300 -0.398 -2.921 -2.555 -0.424 RESID 86 (G): -1.840 ----- 1.389 0.157 ----- 2.003 RESID 87 (I): 4.578 -0.375 0.401 1.549 -3.798 0.681 RESID 88 (D): -1.028 -0.355 -0.385 0.621 -0.081 -0.718 RESID 89 (D): -0.229 0.169 -1.156 -0.661 -0.189 -0.198 RESID 90 (C): 2.998 ----- 0.239 -1.017 ----- 0.412 RESID 91 (P): ----- 0.060 0.570 -0.487 0.433 ----- RESID 92 (Q): 0.563 -0.112 -0.205 -1.062 0.388 -0.519 RESID 93 (C): 10.083 -0.231 1.480 3.109 3.727 0.756 RESID 94 (S): 1.693 -0.097 -1.426 -0.604 0.041 -0.117 RESID 95 (K): 1.656 -0.197 0.150 -0.464 -1.457 -0.456 RESID 96 (Y): 1.603 -0.143 1.237 1.020 -2.645 0.165 RESID 97 (I): 2.786 0.237 -0.228 -0.790 0.704 0.670 RESID 98 (D): 0.043 -0.117 -0.601 0.953 0.415 -0.050 DATA CS_STAT_INFO N RMS: 4.097 ppm Count: 72 Average Difference: -1.401 +/- 3.877 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 78 Average Difference: 0.004 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 71 Average Difference: -0.268 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 71 Average Difference: -0.232 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 60 Average Difference: 0.066 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 72 Average Difference: -0.154 +/- 0.636 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.246 0.084 RESID 17 (E): N 119.126 119.126 120.294 -1.168 RESID 17 (E): HA 4.329 4.329 4.247 0.082 RESID 17 (E): H 8.422 8.422 8.764 -0.342 RESID 18 (Q): N 120.450 120.450 118.102 2.348 RESID 18 (Q): HA 4.081 4.081 4.161 -0.080 RESID 18 (Q): H 8.729 8.729 8.809 -0.080 RESID 19 (W): N 121.902 121.902 120.236 1.666 RESID 19 (W): HA 4.125 4.125 4.365 -0.240 RESID 19 (W): C 179.400 179.400 178.060 1.340 RESID 19 (W): CA 62.361 62.361 59.906 2.455 RESID 19 (W): CB 29.938 29.938 29.339 0.599 RESID 19 (W): H 8.561 8.561 7.453 1.108 RESID 20 (A): N 122.759 122.759 124.397 -1.638 RESID 20 (A): HA 3.815 3.815 3.418 0.397 RESID 20 (A): C 180.433 180.433 179.005 1.428 RESID 20 (A): CA 55.619 55.619 54.225 1.394 RESID 20 (A): CB 18.474 18.474 17.984 0.490 RESID 20 (A): H 8.828 8.828 8.417 0.411 RESID 21 (M): N 117.474 117.474 117.569 -0.095 RESID 21 (M): HA 4.479 4.479 3.961 0.518 RESID 21 (M): C 178.744 178.744 177.984 0.760 RESID 21 (M): CA 56.778 56.778 58.210 -1.432 RESID 21 (M): CB 29.956 29.956 32.373 -2.417 RESID 21 (M): H 8.702 8.702 7.841 0.861 RESID 22 (Q): N 119.738 119.738 118.991 0.747 RESID 22 (Q): HA 4.025 4.025 3.736 0.289 RESID 22 (Q): C 180.104 180.104 177.874 2.230 RESID 22 (Q): CA 58.872 58.872 59.125 -0.253 RESID 22 (Q): CB 27.880 27.880 27.330 0.550 RESID 22 (Q): H 8.531 8.531 8.408 0.123 RESID 23 (T): N 117.049 117.049 115.861 1.188 RESID 23 (T): HA 3.715 3.715 4.035 -0.320 RESID 23 (T): C 177.477 177.477 176.458 1.019 RESID 23 (T): CA 66.380 66.380 64.521 1.859 RESID 23 (T): CB 67.579 67.579 68.346 -0.767 RESID 23 (T): H 7.752 7.752 7.328 0.424 RESID 24 (L): N 125.735 125.735 122.609 3.126 RESID 24 (L): HA 3.731 3.731 3.813 -0.082 RESID 24 (L): C 178.544 178.544 178.987 -0.443 RESID 24 (L): CA 58.882 58.882 58.240 0.642 RESID 24 (L): CB 41.550 41.550 41.906 -0.356 RESID 24 (L): H 7.886 7.886 7.286 0.600 RESID 25 (M): N 118.622 118.622 117.022 1.600 RESID 25 (M): HA 4.717 4.717 4.448 0.269 RESID 25 (M): C 181.465 181.465 178.376 3.089 RESID 25 (M): CA 55.604 55.604 58.340 -2.736 RESID 25 (M): CB 32.071 32.071 32.677 -0.606 RESID 25 (M): H 8.619 8.619 8.443 0.176 RESID 26 (G): N 110.755 110.755 108.540 2.215 RESID 26 (G): C 174.662 174.662 175.815 -1.153 RESID 26 (G): CA 46.788 46.788 46.791 -0.003 RESID 26 (G): H 8.953 8.953 7.947 1.006 RESID 27 (S): N 109.977 109.977 117.305 -7.328 RESID 27 (S): HA 4.422 4.422 4.311 0.111 RESID 27 (S): C 175.612 175.612 175.454 0.158 RESID 27 (S): CA 58.309 58.309 58.541 -0.232 RESID 27 (S): CB 64.423 64.423 63.620 0.803 RESID 27 (S): H 7.335 7.335 7.799 -0.464 RESID 28 (G): N 110.105 110.105 107.855 2.250 RESID 28 (G): C 174.029 174.029 175.037 -1.008 RESID 28 (G): CA 45.371 45.371 45.365 0.006 RESID 28 (G): H 7.536 7.536 8.221 -0.685 RESID 29 (V): N 121.444 121.444 118.776 2.668 RESID 29 (V): HA 4.720 4.720 3.832 0.888 RESID 29 (V): C 177.149 177.149 175.985 1.164 RESID 29 (V): CA 66.474 66.474 65.039 1.435 RESID 29 (V): CB 32.694 32.694 32.400 0.294 RESID 29 (V): H 7.738 7.738 7.513 0.225 RESID 30 (L): N 115.594 115.594 116.959 -1.365 RESID 30 (L): HA 5.349 5.349 4.455 0.894 RESID 30 (L): C 174.427 174.427 174.866 -0.439 RESID 30 (L): CA 52.231 52.231 53.328 -1.097 RESID 30 (L): CB 43.525 43.525 43.710 -0.185 RESID 30 (L): H 7.090 7.090 7.217 -0.127 RESID 31 (A): N 122.020 122.020 121.088 0.932 RESID 31 (A): HA 4.539 4.539 4.843 -0.304 RESID 31 (A): C 175.130 175.130 175.035 0.095 RESID 31 (A): CA 50.963 50.963 50.719 0.244 RESID 31 (A): CB 22.314 22.314 20.999 1.315 RESID 31 (A): H 8.981 8.981 8.507 0.474 RESID 32 (R): N 118.606 118.606 121.403 -2.797 RESID 32 (R): HA 5.342 5.342 4.631 0.711 RESID 32 (R): C 178.051 178.051 175.627 2.424 RESID 32 (R): CA 54.543 54.543 54.271 0.272 RESID 32 (R): CB 31.485 31.485 31.182 0.303 RESID 32 (R): H 8.223 8.223 8.152 0.071 RESID 33 (C): N 125.750 125.750 123.702 2.048 RESID 33 (C): HA 4.117 4.117 4.439 -0.322 RESID 33 (C): C 175.978 175.978 176.464 -0.486 RESID 33 (C): CA 60.620 60.620 59.182 1.438 RESID 33 (C): CB 27.213 27.213 29.106 -1.893 RESID 33 (C): H 8.314 8.314 8.793 -0.479 RESID 34 (R): N 128.053 128.053 129.127 -1.074 RESID 34 (R): HA 3.926 3.926 4.067 -0.141 RESID 34 (R): C 176.565 176.565 175.431 1.134 RESID 34 (R): CA 58.719 58.719 58.587 0.132 RESID 34 (R): CB 30.159 30.159 29.146 1.013 RESID 34 (R): H 8.578 8.578 8.852 -0.274 RESID 35 (I): N 122.502 122.502 118.998 3.504 RESID 35 (I): HA 3.843 3.843 3.962 -0.119 RESID 35 (I): C 176.028 176.028 175.342 0.686 RESID 35 (I): CA 62.035 62.035 61.734 0.301 RESID 35 (I): CB 39.125 39.125 38.306 0.819 RESID 35 (I): H 8.932 8.932 7.659 1.273 RESID 36 (H): N 121.974 121.974 113.712 8.262 RESID 36 (H): HA 4.569 4.569 4.836 -0.267 RESID 36 (H): CB 31.187 31.187 30.436 0.750 RESID 36 (H): H 8.078 8.078 7.491 0.587 RESID 37 (N): N 119.433 119.433 120.415 -0.982 RESID 37 (N): HA 4.399 4.399 4.571 -0.172 RESID 37 (N): C 173.906 173.906 174.800 -0.894 RESID 37 (N): CA 56.407 56.407 53.886 2.521 RESID 37 (N): CB 39.331 39.331 38.969 0.362 RESID 37 (N): H 8.386 8.386 8.633 -0.247 RESID 38 (D): N 112.673 112.673 118.038 -5.365 RESID 38 (D): HA 4.385 4.385 4.696 -0.311 RESID 38 (D): C 175.841 175.841 175.214 0.627 RESID 38 (D): CA 53.983 53.983 54.804 -0.821 RESID 38 (D): CB 40.263 40.263 40.693 -0.430 RESID 38 (D): H 8.880 8.880 8.527 0.353 RESID 39 (V): N 124.385 124.385 118.426 5.959 RESID 39 (V): HA 3.944 3.944 4.186 -0.242 RESID 39 (V): C 173.731 173.731 174.826 -1.095 RESID 39 (V): CA 63.514 63.514 60.388 3.126 RESID 39 (V): CB 32.408 32.408 34.465 -2.057 RESID 39 (V): H 8.253 8.253 7.364 0.889 RESID 40 (I): N 128.130 128.130 124.013 4.117 RESID 40 (I): HA 4.222 4.222 4.119 0.103 RESID 40 (I): C 174.090 174.090 174.035 0.055 RESID 40 (I): CA 60.635 60.635 59.650 0.985 RESID 40 (I): CB 38.281 38.281 39.138 -0.857 RESID 40 (I): H 7.836 7.836 7.645 0.191 RESID 41 (L): N 124.924 124.924 129.916 -4.992 RESID 41 (L): HA 4.884 4.884 4.948 -0.064 RESID 41 (L): C 175.989 175.989 175.837 0.152 RESID 41 (L): CA 52.654 52.654 52.787 -0.133 RESID 41 (L): CB 45.122 45.122 45.142 -0.020 RESID 41 (L): H 8.836 8.836 8.871 -0.035 RESID 42 (D): N 119.247 119.247 121.536 -2.289 RESID 42 (D): HA 4.858 4.858 4.375 0.483 RESID 42 (D): C 176.128 176.128 175.784 0.344 RESID 42 (D): CA 53.328 53.328 55.147 -1.819 RESID 42 (D): CB 41.408 41.408 41.996 -0.588 RESID 42 (D): H 8.725 8.725 8.607 0.118 RESID 43 (S): N 123.344 123.344 121.498 1.846 RESID 43 (S): HA 4.178 4.178 4.335 -0.157 RESID 43 (S): C 176.291 176.291 175.538 0.753 RESID 43 (S): CA 60.431 60.431 59.966 0.465 RESID 43 (S): CB 64.943 64.943 63.687 1.256 RESID 43 (S): H 8.462 8.462 8.503 -0.041 RESID 44 (G): N 112.184 112.184 107.515 4.669 RESID 44 (G): C 174.525 174.525 174.271 0.254 RESID 44 (G): CA 45.368 45.368 44.759 0.609 RESID 44 (G): H 9.230 9.230 8.662 0.568 RESID 45 (N): N 119.774 119.774 119.048 0.726 RESID 45 (N): HA 4.681 4.681 4.766 -0.085 RESID 45 (N): C 174.866 174.866 174.197 0.669 RESID 45 (N): CA 52.807 52.807 53.206 -0.399 RESID 45 (N): CB 39.241 39.241 39.260 -0.019 RESID 45 (N): H 8.486 8.486 7.806 0.679 RESID 46 (D): N 120.223 120.223 120.292 -0.069 RESID 46 (D): HA 4.367 4.367 4.461 -0.094 RESID 46 (D): C 177.272 177.272 176.588 0.684 RESID 46 (D): CA 54.869 54.869 54.997 -0.128 RESID 46 (D): CB 42.461 42.461 40.593 1.868 RESID 46 (D): H 8.387 8.387 8.579 -0.192 RESID 47 (A): N 126.587 126.587 129.208 -2.621 RESID 47 (A): HA 3.741 3.741 4.014 -0.273 RESID 47 (A): C 177.980 177.980 177.431 0.549 RESID 47 (A): CA 53.866 53.866 53.712 0.154 RESID 47 (A): CB 16.554 16.554 18.538 -1.984 RESID 47 (A): H 8.747 8.747 8.420 0.327 RESID 48 (S): N 115.463 115.463 113.969 1.494 RESID 48 (S): HA 4.203 4.203 3.952 0.251 RESID 48 (S): CA 61.994 61.994 61.297 0.697 RESID 48 (S): H 8.973 8.973 8.041 0.932 RESID 49 (S): C 176.587 176.587 176.006 0.581 RESID 49 (S): CA 62.279 62.279 61.617 0.662 RESID 50 (A): N 125.775 125.775 124.669 1.106 RESID 50 (A): HA 4.076 4.076 4.402 -0.326 RESID 50 (A): C 179.125 179.125 180.481 -1.356 RESID 50 (A): CA 54.822 54.822 54.589 0.233 RESID 50 (A): CB 18.834 18.834 18.369 0.466 RESID 50 (A): H 7.620 7.620 7.416 0.204 RESID 51 (Y): N 117.562 117.562 117.711 -0.149 RESID 51 (Y): HA 4.275 4.275 4.256 0.019 RESID 51 (Y): C 179.622 179.622 178.466 1.156 RESID 51 (Y): CA 60.966 60.966 58.195 2.771 RESID 51 (Y): CB 36.803 36.803 36.936 -0.133 RESID 51 (Y): H 7.397 7.397 7.938 -0.541 RESID 52 (K): N 121.441 121.441 120.576 0.865 RESID 52 (K): HA 4.103 4.103 4.091 0.012 RESID 52 (K): C 179.041 179.041 179.281 -0.240 RESID 52 (K): CA 59.827 59.827 59.958 -0.131 RESID 52 (K): H 8.332 8.332 8.403 -0.071 RESID 53 (L): N 122.286 122.286 119.727 2.559 RESID 53 (L): HA 4.376 4.376 4.256 0.120 RESID 53 (L): C 178.373 178.373 178.789 -0.416 RESID 53 (L): CA 57.863 57.863 57.512 0.351 RESID 53 (L): CB 41.288 41.288 41.303 -0.016 RESID 53 (L): H 7.671 7.671 8.653 -0.982 RESID 54 (G): N 127.824 127.824 107.680 20.144 RESID 54 (G): C 174.865 174.865 176.130 -1.265 RESID 54 (G): CA 47.971 47.971 47.440 0.532 RESID 54 (G): H 9.020 9.020 8.603 0.417 RESID 55 (T): N 117.961 117.961 119.719 -1.758 RESID 55 (T): HA 4.445 4.445 4.298 0.147 RESID 55 (T): C 175.188 175.188 176.131 -0.943 RESID 55 (T): CA 67.593 67.593 67.771 -0.178 RESID 55 (T): H 8.123 8.123 8.450 -0.327 RESID 56 (Y): N 122.294 122.294 123.421 -1.127 RESID 56 (Y): HA 4.346 4.346 4.164 0.182 RESID 56 (Y): C 177.909 177.909 177.407 0.502 RESID 56 (Y): CA 61.147 61.147 61.892 -0.745 RESID 56 (Y): CB 37.981 37.981 38.400 -0.419 RESID 56 (Y): H 7.697 7.697 8.167 -0.470 RESID 57 (L): N 118.703 118.703 119.565 -0.862 RESID 57 (L): HA 3.914 3.914 3.837 0.077 RESID 57 (L): C 180.087 180.087 178.901 1.186 RESID 57 (L): CA 57.780 57.780 57.226 0.554 RESID 57 (L): CB 42.026 42.026 42.115 -0.089 RESID 57 (L): H 8.909 8.909 8.046 0.863 RESID 58 (Y): N 120.667 120.667 117.231 3.436 RESID 58 (Y): HA 4.209 4.209 4.097 0.112 RESID 58 (Y): C 177.511 177.511 176.679 0.832 RESID 58 (Y): CA 61.641 61.641 60.589 1.052 RESID 58 (Y): H 8.971 8.971 8.171 0.800 RESID 59 (Q): N 119.344 119.344 119.060 0.284 RESID 59 (Q): HA 4.668 4.668 4.448 0.220 RESID 59 (Q): C 179.270 179.270 174.396 4.874 RESID 59 (Q): H 8.378 8.378 8.133 0.245 RESID 67 (F): HA 4.852 4.852 4.435 0.417 RESID 67 (F): C 175.889 175.889 175.024 0.865 RESID 67 (F): CA 55.576 55.576 57.992 -2.416 RESID 67 (F): CB 42.444 42.444 39.850 2.594 RESID 68 (N): N 120.775 120.775 124.849 -4.074 RESID 68 (N): C 175.338 175.338 174.314 1.024 RESID 68 (N): CA 55.092 55.092 52.483 2.609 RESID 68 (N): CB 40.006 40.006 40.343 -0.337 RESID 68 (N): H 9.560 9.560 8.313 1.247 RESID 69 (T): N 127.914 127.914 119.815 8.099 RESID 69 (T): HA 4.732 4.732 3.978 0.754 RESID 69 (T): C 173.530 173.530 175.126 -1.596 RESID 69 (T): CA 58.877 58.877 61.983 -3.106 RESID 69 (T): CB 73.620 73.620 69.396 4.224 RESID 69 (T): H 7.237 7.237 8.346 -1.109 RESID 70 (L): N 122.013 122.013 128.439 -6.426 RESID 70 (L): HA 3.005 3.005 4.079 -1.074 RESID 70 (L): C 178.252 178.252 178.208 0.044 RESID 70 (L): CA 56.721 56.721 57.336 -0.615 RESID 70 (L): CB 41.199 41.199 41.393 -0.194 RESID 70 (L): H 8.614 8.614 8.742 -0.128 RESID 71 (T): N 114.041 114.041 114.547 -0.506 RESID 71 (T): HA 3.620 3.620 3.836 -0.216 RESID 71 (T): C 175.400 175.400 176.366 -0.966 RESID 71 (T): CA 66.405 66.405 67.419 -1.014 RESID 71 (T): CB 68.517 68.517 68.385 0.132 RESID 71 (T): H 7.694 7.694 8.145 -0.451 RESID 72 (E): N 120.141 120.141 120.958 -0.817 RESID 72 (E): HA 3.997 3.997 3.922 0.075 RESID 72 (E): C 178.982 178.982 178.151 0.831 RESID 72 (E): CA 59.250 59.250 59.514 -0.264 RESID 72 (E): CB 30.907 30.907 29.243 1.664 RESID 72 (E): H 7.514 7.514 7.589 -0.075 RESID 73 (A): N 123.400 123.400 122.338 1.062 RESID 73 (A): HA 2.167 2.167 3.641 -1.474 RESID 73 (A): C 178.959 178.959 179.583 -0.624 RESID 73 (A): CA 54.323 54.323 54.876 -0.553 RESID 73 (A): CB 17.561 17.561 17.658 -0.097 RESID 73 (A): H 6.788 6.788 7.361 -0.573 RESID 74 (R): N 116.272 116.272 119.053 -2.781 RESID 74 (R): HA 3.887 3.887 3.757 0.130 RESID 74 (R): C 179.230 179.230 178.042 1.188 RESID 74 (R): CA 60.442 60.442 58.826 1.616 RESID 74 (R): CB 29.878 29.878 29.729 0.149 RESID 74 (R): H 8.145 8.145 8.108 0.037 RESID 75 (D): N 120.487 120.487 118.838 1.649 RESID 75 (D): HA 4.446 4.446 4.421 0.025 RESID 75 (D): C 178.040 178.040 178.110 -0.070 RESID 75 (D): CA 57.166 57.166 56.798 0.367 RESID 75 (D): CB 39.687 39.687 40.521 -0.834 RESID 75 (D): H 8.594 8.594 8.038 0.556 RESID 76 (A): N 122.773 122.773 122.323 0.450 RESID 76 (A): HA 4.345 4.345 4.081 0.264 RESID 76 (A): C 181.221 181.221 179.782 1.439 RESID 76 (A): CA 55.245 55.245 55.076 0.169 RESID 76 (A): CB 18.316 18.316 18.565 -0.249 RESID 76 (A): H 7.668 7.668 7.748 -0.080 RESID 77 (I): N 120.254 120.254 117.950 2.304 RESID 77 (I): HA 3.632 3.632 3.744 -0.112 RESID 77 (I): C 176.567 176.567 177.934 -1.367 RESID 77 (I): CA 66.365 66.365 65.172 1.193 RESID 77 (I): CB 37.947 37.947 37.649 0.298 RESID 77 (I): H 7.724 7.724 8.326 -0.602 RESID 78 (K): N 122.773 122.773 119.590 3.183 RESID 78 (K): HA 4.265 4.265 4.027 0.238 RESID 78 (K): C 178.382 178.382 179.104 -0.722 RESID 78 (K): CA 60.442 60.442 59.305 1.137 RESID 78 (K): CB 33.021 33.021 31.692 1.329 RESID 78 (K): H 8.465 8.465 8.241 0.224 RESID 79 (D): N 118.165 118.165 120.342 -2.177 RESID 79 (D): HA 4.353 4.353 4.455 -0.102 RESID 79 (D): C 179.289 179.289 177.978 1.311 RESID 79 (D): CA 57.245 57.245 57.261 -0.016 RESID 79 (D): H 8.541 8.541 8.331 0.210 RESID 80 (A): N 122.362 122.362 122.512 -0.150 RESID 80 (A): HA 4.340 4.340 4.296 0.044 RESID 80 (A): C 179.265 179.265 180.337 -1.072 RESID 80 (A): CA 54.979 54.979 55.166 -0.188 RESID 80 (A): CB 18.254 18.254 18.604 -0.350 RESID 80 (A): H 7.727 7.727 8.012 -0.285 RESID 81 (Y): N 118.882 118.882 117.670 1.212 RESID 81 (Y): HA 4.115 4.115 4.251 -0.136 RESID 81 (Y): C 178.146 178.146 178.672 -0.526 RESID 81 (Y): CA 61.635 61.635 60.547 1.088 RESID 81 (Y): CB 38.115 38.115 38.179 -0.064 RESID 81 (Y): H 9.037 9.037 9.029 0.008 RESID 82 (E): N 116.630 116.630 117.411 -0.781 RESID 82 (E): HA 3.816 3.816 4.115 -0.299 RESID 82 (E): C 178.664 178.664 177.808 0.856 RESID 82 (E): CA 59.304 59.304 58.577 0.727 RESID 82 (E): CB 28.848 28.848 29.348 -0.500 RESID 82 (E): H 8.854 8.854 8.510 0.344 RESID 83 (S): N 114.004 114.004 114.681 -0.677 RESID 83 (S): HA 4.164 4.164 4.265 -0.101 RESID 83 (S): C 174.387 174.387 175.737 -1.350 RESID 83 (S): CA 61.038 61.038 60.402 0.636 RESID 83 (S): CB 63.152 63.152 63.678 -0.526 RESID 83 (S): H 7.573 7.573 8.196 -0.623 RESID 84 (Y): N 117.323 117.323 118.752 -1.429 RESID 84 (Y): HA 4.595 4.595 4.598 -0.003 RESID 84 (Y): C 174.434 174.434 175.218 -0.784 RESID 84 (Y): CA 58.871 58.871 58.227 0.644 RESID 84 (Y): CB 41.746 41.746 39.329 2.417 RESID 84 (Y): H 7.319 7.319 8.048 -0.729 RESID 85 (C): N 118.762 118.762 118.571 0.191 RESID 85 (C): HA 3.940 3.940 4.349 -0.409 RESID 85 (C): C 176.178 176.178 175.219 0.959 RESID 85 (C): CA 58.817 58.817 61.361 -2.544 RESID 85 (C): CB 26.042 26.042 28.793 -2.751 RESID 85 (C): H 7.670 7.670 7.845 -0.175 RESID 86 (G): N 113.730 113.730 113.962 -0.232 RESID 86 (G): C 174.587 174.587 173.701 0.886 RESID 86 (G): CA 45.214 45.214 44.972 0.242 RESID 86 (G): H 10.799 10.799 8.435 2.364 RESID 87 (I): N 122.743 122.743 118.900 3.843 RESID 87 (I): HA 4.291 4.291 4.642 -0.351 RESID 87 (I): C 174.340 174.340 174.059 0.281 RESID 87 (I): CA 60.968 60.968 59.221 1.747 RESID 87 (I): CB 35.512 35.512 37.455 -1.943 RESID 87 (I): H 8.023 8.023 7.419 0.604 RESID 88 (D): N 125.059 125.059 123.698 1.361 RESID 88 (D): HA 4.750 4.750 4.895 -0.145 RESID 88 (D): C 175.895 175.895 175.820 0.075 RESID 88 (D): CA 54.319 54.319 54.480 -0.161 RESID 88 (D): CB 41.692 41.692 42.114 -0.422 RESID 88 (D): H 8.127 8.127 8.915 -0.788 RESID 89 (D): N 117.971 117.971 116.688 1.283 RESID 89 (D): HA 4.822 4.822 4.751 0.071 RESID 89 (D): C 174.069 174.069 175.760 -1.691 RESID 89 (D): CA 52.369 52.369 52.803 -0.435 RESID 89 (D): CB 43.625 43.625 42.457 1.168 RESID 89 (D): H 7.617 7.617 7.661 -0.044 RESID 90 (C): N 126.238 126.238 120.155 6.083 RESID 90 (C): C 175.636 175.636 175.920 -0.284 RESID 90 (C): CA 56.215 56.215 56.804 -0.589 RESID 90 (C): H 8.936 8.936 9.023 -0.087 RESID 91 (P): HA 4.460 4.460 4.360 0.100 RESID 91 (P): C 178.629 178.629 178.303 0.326 RESID 91 (P): CA 64.614 64.614 65.447 -0.833 RESID 91 (P): CB 32.208 32.208 32.011 0.197 RESID 92 (Q): N 119.363 119.363 119.408 -0.045 RESID 92 (Q): HA 4.060 4.060 4.322 -0.262 RESID 92 (Q): C 178.181 178.181 178.313 -0.132 RESID 92 (Q): CA 57.837 57.837 58.452 -0.615 RESID 92 (Q): CB 28.252 28.252 27.842 0.410 RESID 92 (Q): H 8.253 8.253 8.656 -0.403 RESID 93 (C): N 124.725 124.725 116.974 7.751 RESID 93 (C): HA 4.269 4.269 4.256 0.013 RESID 93 (C): C 177.180 177.180 176.711 0.469 RESID 93 (C): CA 64.366 64.366 61.753 2.613 RESID 93 (C): CB 30.379 30.379 26.378 4.002 RESID 93 (C): H 8.581 8.581 8.343 0.238 RESID 94 (S): N 113.467 113.467 112.357 1.110 RESID 94 (S): HA 4.277 4.277 4.293 -0.016 RESID 94 (S): C 174.481 174.481 176.112 -1.631 RESID 94 (S): CA 59.432 59.432 60.662 -1.230 RESID 94 (S): CB 63.217 63.217 63.274 -0.057 RESID 94 (S): H 7.753 7.753 7.801 -0.048 RESID 95 (K): N 121.369 121.369 121.111 0.258 RESID 95 (K): HA 4.211 4.211 4.128 0.083 RESID 95 (K): C 176.237 176.237 176.771 -0.534 RESID 95 (K): CA 56.622 56.622 57.731 -1.109 RESID 95 (K): CB 32.756 32.756 33.275 -0.519 RESID 95 (K): H 7.520 7.520 7.571 -0.051 RESID 96 (Y): N 121.000 121.000 119.735 1.265 RESID 96 (Y): HA 4.559 4.559 4.586 -0.027 RESID 96 (Y): C 175.577 175.577 174.475 1.102 RESID 96 (Y): CA 58.039 58.039 57.849 0.190 RESID 96 (Y): CB 38.694 38.694 38.494 0.200 RESID 96 (Y): H 8.005 8.005 7.858 0.147 RESID 97 (I): N 123.003 123.003 127.347 -4.344 RESID 97 (I): HA 4.120 4.120 4.413 -0.293 RESID 97 (I): C 175.194 175.194 175.030 0.164 RESID 97 (I): CA 60.929 60.929 60.285 0.644 RESID 97 (I): CB 39.044 39.044 40.655 -1.611 RESID 97 (I): H 7.832 7.832 8.321 -0.489 RESID 98 (D): N 125.070 125.070 126.377 -1.307 RESID 98 (D): HA 4.627 4.627 4.781 -0.154 RESID 98 (D): C 174.976 174.976 175.459 -0.483 RESID 98 (D): CA 54.184 54.184 53.737 0.447 RESID 98 (D): CB 41.502 41.502 40.600 0.902 RESID 98 (D): H 8.245 8.245 8.572 -0.327 N HA C CA CB H RESID 17 (E): -1.168 0.082 ----- ----- ----- -0.342 RESID 18 (Q): 2.348 -0.080 ----- ----- ----- -0.080 RESID 19 (W): 1.666 -0.240 1.340 2.455 0.599 1.108 RESID 20 (A): -1.638 0.397 1.428 1.394 0.490 0.411 RESID 21 (M): -0.095 0.518 0.760 -1.432 -2.417 0.861 RESID 22 (Q): 0.747 0.289 2.230 -0.253 0.550 0.123 RESID 23 (T): 1.188 -0.320 1.019 1.859 -0.767 0.424 RESID 24 (L): 3.126 -0.082 -0.443 0.642 -0.356 0.600 RESID 25 (M): 1.600 0.269 3.089 -2.736 -0.606 0.176 RESID 26 (G): 2.215 ----- -1.153 -0.003 ----- 1.006 RESID 27 (S): -7.328 0.111 0.158 -0.232 0.803 -0.464 RESID 28 (G): 2.250 ----- -1.008 0.006 ----- -0.685 RESID 29 (V): 2.668 0.888 1.164 1.435 0.294 0.225 RESID 30 (L): -1.365 0.894 -0.439 -1.097 -0.185 -0.127 RESID 31 (A): 0.932 -0.304 0.095 0.244 1.315 0.474 RESID 32 (R): -2.797 0.711 2.424 0.272 0.303 0.071 RESID 33 (C): 2.048 -0.322 -0.486 1.438 -1.893 -0.479 RESID 34 (R): -1.074 -0.141 1.134 0.132 1.013 -0.274 RESID 35 (I): 3.504 -0.119 0.686 0.301 0.819 1.273 RESID 36 (H): 8.262 -0.267 ----- ----- 0.750 0.587 RESID 37 (N): -0.982 -0.172 -0.894 2.521 0.362 -0.247 RESID 38 (D): -5.365 -0.311 0.627 -0.821 -0.430 0.353 RESID 39 (V): 5.959 -0.242 -1.095 3.126 -2.057 0.889 RESID 40 (I): 4.117 0.103 0.055 0.985 -0.857 0.191 RESID 41 (L): -4.992 -0.064 0.152 -0.133 -0.020 -0.035 RESID 42 (D): -2.289 0.483 0.344 -1.819 -0.588 0.118 RESID 43 (S): 1.846 -0.157 0.753 0.465 1.256 -0.041 RESID 44 (G): 4.669 ----- 0.254 0.609 ----- 0.568 RESID 45 (N): 0.726 -0.085 0.669 -0.399 -0.019 0.679 RESID 46 (D): -0.069 -0.094 0.684 -0.128 1.868 -0.192 RESID 47 (A): -2.621 -0.273 0.549 0.154 -1.984 0.327 RESID 48 (S): 1.494 0.251 ----- 0.697 ----- 0.932 RESID 49 (S): ----- ----- 0.581 0.662 ----- ----- RESID 50 (A): 1.106 -0.326 -1.356 0.233 0.466 0.204 RESID 51 (Y): -0.149 0.019 1.156 2.771 -0.133 -0.541 RESID 52 (K): 0.865 0.012 -0.240 -0.131 ----- -0.071 RESID 53 (L): 2.559 0.120 -0.416 0.351 -0.016 -0.982 RESID 54 (G): 20.144 ----- -1.265 0.532 ----- 0.417 RESID 55 (T): -1.758 0.147 -0.943 -0.178 ----- -0.327 RESID 56 (Y): -1.127 0.182 0.502 -0.745 -0.419 -0.470 RESID 57 (L): -0.862 0.077 1.186 0.554 -0.089 0.863 RESID 58 (Y): 3.436 0.112 0.832 1.052 ----- 0.800 RESID 59 (Q): 0.284 0.220 4.874 ----- ----- 0.245 RESID 67 (F): ----- 0.417 0.865 -2.416 2.594 ----- RESID 68 (N): -4.074 ----- 1.024 2.609 -0.337 1.247 RESID 69 (T): 8.099 0.754 -1.596 -3.106 4.224 -1.109 RESID 70 (L): -6.426 -1.074 0.044 -0.615 -0.194 -0.128 RESID 71 (T): -0.506 -0.216 -0.966 -1.014 0.132 -0.451 RESID 72 (E): -0.817 0.075 0.831 -0.264 1.664 -0.075 RESID 73 (A): 1.062 -1.474 -0.624 -0.553 -0.097 -0.573 RESID 74 (R): -2.781 0.130 1.188 1.616 0.149 0.037 RESID 75 (D): 1.649 0.025 -0.070 0.367 -0.834 0.556 RESID 76 (A): 0.450 0.264 1.439 0.169 -0.249 -0.080 RESID 77 (I): 2.304 -0.112 -1.367 1.193 0.298 -0.602 RESID 78 (K): 3.183 0.238 -0.722 1.137 1.329 0.224 RESID 79 (D): -2.177 -0.102 1.311 -0.016 ----- 0.210 RESID 80 (A): -0.150 0.044 -1.072 -0.188 -0.350 -0.285 RESID 81 (Y): 1.212 -0.136 -0.526 1.088 -0.064 0.008 RESID 82 (E): -0.781 -0.299 0.856 0.727 -0.500 0.344 RESID 83 (S): -0.677 -0.101 -1.350 0.636 -0.526 -0.623 RESID 84 (Y): -1.429 -0.003 -0.784 0.644 2.417 -0.729 RESID 85 (C): 0.191 -0.409 0.959 -2.544 -2.751 -0.175 RESID 86 (G): -0.232 ----- 0.886 0.242 ----- 2.364 RESID 87 (I): 3.843 -0.351 0.281 1.747 -1.943 0.604 RESID 88 (D): 1.361 -0.145 0.075 -0.161 -0.422 -0.788 RESID 89 (D): 1.283 0.071 -1.691 -0.435 1.168 -0.044 RESID 90 (C): 6.083 ----- -0.284 -0.589 ----- -0.087 RESID 91 (P): ----- 0.100 0.326 -0.833 0.197 ----- RESID 92 (Q): -0.045 -0.262 -0.132 -0.615 0.410 -0.403 RESID 93 (C): 7.751 0.013 0.469 2.613 4.002 0.238 RESID 94 (S): 1.110 -0.016 -1.631 -1.230 -0.057 -0.048 RESID 95 (K): 0.258 0.083 -0.534 -1.109 -0.519 -0.051 RESID 96 (Y): 1.265 -0.027 1.102 0.190 0.200 0.147 RESID 97 (I): -4.344 -0.293 0.164 0.644 -1.611 -0.489 RESID 98 (D): -1.307 -0.154 -0.483 0.447 0.902 -0.327 DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 72 Average Difference: -0.826 +/- 3.796 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 78 Average Difference: -0.020 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 71 Average Difference: -0.239 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 71 Average Difference: -0.214 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 60 Average Difference: -0.121 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 72 Average Difference: -0.104 +/- 0.592 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.048 0.282 RESID 17 (E): N 119.126 119.126 119.205 -0.079 RESID 17 (E): HA 4.329 4.329 4.143 0.186 RESID 17 (E): H 8.422 8.422 8.836 -0.414 RESID 18 (Q): N 120.450 120.450 118.748 1.702 RESID 18 (Q): HA 4.081 4.081 4.236 -0.155 RESID 18 (Q): H 8.729 8.729 7.924 0.805 RESID 19 (W): N 121.902 121.902 121.019 0.883 RESID 19 (W): HA 4.125 4.125 4.335 -0.210 RESID 19 (W): C 179.400 179.400 178.212 1.188 RESID 19 (W): CA 62.361 62.361 60.633 1.728 RESID 19 (W): CB 29.938 29.938 29.091 0.847 RESID 19 (W): H 8.561 8.561 8.490 0.071 RESID 20 (A): N 122.759 122.759 122.582 0.177 RESID 20 (A): HA 3.815 3.815 3.792 0.023 RESID 20 (A): C 180.433 180.433 179.133 1.300 RESID 20 (A): CA 55.619 55.619 55.053 0.566 RESID 20 (A): CB 18.474 18.474 18.072 0.403 RESID 20 (A): H 8.828 8.828 7.913 0.915 RESID 21 (M): N 117.474 117.474 116.905 0.569 RESID 21 (M): HA 4.479 4.479 4.080 0.399 RESID 21 (M): C 178.744 178.744 178.117 0.627 RESID 21 (M): CA 56.778 56.778 58.299 -1.521 RESID 21 (M): CB 29.956 29.956 31.955 -1.999 RESID 21 (M): H 8.702 8.702 7.743 0.959 RESID 22 (Q): N 119.738 119.738 119.964 -0.226 RESID 22 (Q): HA 4.025 4.025 3.822 0.203 RESID 22 (Q): C 180.104 180.104 178.305 1.799 RESID 22 (Q): CA 58.872 58.872 59.415 -0.543 RESID 22 (Q): CB 27.880 27.880 27.547 0.333 RESID 22 (Q): H 8.531 8.531 7.740 0.791 RESID 23 (T): N 117.049 117.049 116.376 0.673 RESID 23 (T): HA 3.715 3.715 3.912 -0.197 RESID 23 (T): C 177.477 177.477 176.595 0.882 RESID 23 (T): CA 66.380 66.380 65.940 0.440 RESID 23 (T): CB 67.579 67.579 68.675 -1.097 RESID 23 (T): H 7.752 7.752 7.652 0.100 RESID 24 (L): N 125.735 125.735 122.750 2.985 RESID 24 (L): HA 3.731 3.731 3.832 -0.101 RESID 24 (L): C 178.544 178.544 179.486 -0.942 RESID 24 (L): CA 58.882 58.882 58.852 0.030 RESID 24 (L): CB 41.550 41.550 41.970 -0.420 RESID 24 (L): H 7.886 7.886 7.471 0.415 RESID 25 (M): N 118.622 118.622 116.658 1.964 RESID 25 (M): HA 4.717 4.717 4.155 0.562 RESID 25 (M): C 181.465 181.465 179.097 2.368 RESID 25 (M): CA 55.604 55.604 58.913 -3.309 RESID 25 (M): CB 32.071 32.071 32.266 -0.195 RESID 25 (M): H 8.619 8.619 8.659 -0.040 RESID 26 (G): N 110.755 110.755 106.900 3.855 RESID 26 (G): C 174.662 174.662 175.321 -0.659 RESID 26 (G): CA 46.788 46.788 46.428 0.360 RESID 26 (G): H 8.953 8.953 8.222 0.731 RESID 27 (S): N 109.977 109.977 117.418 -7.441 RESID 27 (S): HA 4.422 4.422 4.320 0.102 RESID 27 (S): C 175.612 175.612 175.617 -0.005 RESID 27 (S): CA 58.309 58.309 59.437 -1.128 RESID 27 (S): CB 64.423 64.423 63.936 0.487 RESID 27 (S): H 7.335 7.335 7.831 -0.496 RESID 28 (G): N 110.105 110.105 109.782 0.323 RESID 28 (G): C 174.029 174.029 174.784 -0.755 RESID 28 (G): CA 45.371 45.371 45.306 0.065 RESID 28 (G): H 7.536 7.536 7.935 -0.399 RESID 29 (V): N 121.444 121.444 120.248 1.196 RESID 29 (V): HA 4.720 4.720 3.875 0.845 RESID 29 (V): C 177.149 177.149 175.761 1.388 RESID 29 (V): CA 66.474 66.474 64.231 2.243 RESID 29 (V): CB 32.694 32.694 32.288 0.406 RESID 29 (V): H 7.738 7.738 7.503 0.235 RESID 30 (L): N 115.594 115.594 116.518 -0.924 RESID 30 (L): HA 5.349 5.349 4.621 0.728 RESID 30 (L): C 174.427 174.427 174.805 -0.378 RESID 30 (L): CA 52.231 52.231 52.945 -0.714 RESID 30 (L): CB 43.525 43.525 44.669 -1.144 RESID 30 (L): H 7.090 7.090 7.375 -0.285 RESID 31 (A): N 122.020 122.020 120.965 1.055 RESID 31 (A): HA 4.539 4.539 4.719 -0.180 RESID 31 (A): C 175.130 175.130 175.548 -0.418 RESID 31 (A): CA 50.963 50.963 50.944 0.019 RESID 31 (A): CB 22.314 22.314 21.289 1.025 RESID 31 (A): H 8.981 8.981 8.839 0.142 RESID 32 (R): N 118.606 118.606 120.565 -1.959 RESID 32 (R): HA 5.342 5.342 4.506 0.836 RESID 32 (R): C 178.051 178.051 175.565 2.486 RESID 32 (R): CA 54.543 54.543 54.367 0.176 RESID 32 (R): CB 31.485 31.485 33.696 -2.211 RESID 32 (R): H 8.223 8.223 8.208 0.015 RESID 33 (C): N 125.750 125.750 121.061 4.689 RESID 33 (C): HA 4.117 4.117 4.386 -0.269 RESID 33 (C): C 175.978 175.978 176.881 -0.903 RESID 33 (C): CA 60.620 60.620 58.841 1.779 RESID 33 (C): CB 27.213 27.213 28.048 -0.835 RESID 33 (C): H 8.314 8.314 8.631 -0.317 RESID 34 (R): N 128.053 128.053 126.965 1.088 RESID 34 (R): HA 3.926 3.926 4.113 -0.187 RESID 34 (R): C 176.565 176.565 175.884 0.681 RESID 34 (R): CA 58.719 58.719 58.432 0.287 RESID 34 (R): CB 30.159 30.159 29.862 0.297 RESID 34 (R): H 8.578 8.578 8.900 -0.322 RESID 35 (I): N 122.502 122.502 116.225 6.277 RESID 35 (I): HA 3.843 3.843 4.257 -0.414 RESID 35 (I): C 176.028 176.028 175.105 0.923 RESID 35 (I): CA 62.035 62.035 61.230 0.805 RESID 35 (I): CB 39.125 39.125 38.681 0.444 RESID 35 (I): H 8.932 8.932 7.643 1.289 RESID 36 (H): N 121.974 121.974 115.702 6.272 RESID 36 (H): HA 4.569 4.569 4.772 -0.203 RESID 36 (H): CB 31.187 31.187 30.702 0.485 RESID 36 (H): H 8.078 8.078 7.114 0.964 RESID 37 (N): N 119.433 119.433 119.606 -0.173 RESID 37 (N): HA 4.399 4.399 4.588 -0.189 RESID 37 (N): C 173.906 173.906 176.077 -2.171 RESID 37 (N): CA 56.407 56.407 53.523 2.884 RESID 37 (N): CB 39.331 39.331 39.531 -0.200 RESID 37 (N): H 8.386 8.386 8.423 -0.037 RESID 38 (D): N 112.673 112.673 118.473 -5.800 RESID 38 (D): HA 4.385 4.385 4.562 -0.177 RESID 38 (D): C 175.841 175.841 175.651 0.190 RESID 38 (D): CA 53.983 53.983 54.729 -0.746 RESID 38 (D): CB 40.263 40.263 40.739 -0.476 RESID 38 (D): H 8.880 8.880 8.371 0.509 RESID 39 (V): N 124.385 124.385 119.637 4.748 RESID 39 (V): HA 3.944 3.944 4.155 -0.211 RESID 39 (V): C 173.731 173.731 173.848 -0.117 RESID 39 (V): CA 63.514 63.514 61.249 2.264 RESID 39 (V): CB 32.408 32.408 34.850 -2.442 RESID 39 (V): H 8.253 8.253 7.375 0.878 RESID 40 (I): N 128.130 128.130 124.547 3.583 RESID 40 (I): HA 4.222 4.222 4.243 -0.021 RESID 40 (I): C 174.090 174.090 173.735 0.355 RESID 40 (I): CA 60.635 60.635 59.725 0.910 RESID 40 (I): CB 38.281 38.281 39.315 -1.034 RESID 40 (I): H 7.836 7.836 7.853 -0.017 RESID 41 (L): N 124.924 124.924 126.897 -1.973 RESID 41 (L): HA 4.884 4.884 4.677 0.207 RESID 41 (L): C 175.989 175.989 175.177 0.812 RESID 41 (L): CA 52.654 52.654 52.734 -0.080 RESID 41 (L): CB 45.122 45.122 45.115 0.007 RESID 41 (L): H 8.836 8.836 8.613 0.223 RESID 42 (D): N 119.247 119.247 123.248 -4.001 RESID 42 (D): HA 4.858 4.858 4.492 0.366 RESID 42 (D): C 176.128 176.128 176.582 -0.454 RESID 42 (D): CA 53.328 53.328 55.555 -2.227 RESID 42 (D): CB 41.408 41.408 41.136 0.272 RESID 42 (D): H 8.725 8.725 8.637 0.088 RESID 43 (S): N 123.344 123.344 120.501 2.843 RESID 43 (S): HA 4.178 4.178 4.412 -0.234 RESID 43 (S): C 176.291 176.291 175.461 0.830 RESID 43 (S): CA 60.431 60.431 59.347 1.084 RESID 43 (S): CB 64.943 64.943 63.452 1.492 RESID 43 (S): H 8.462 8.462 8.757 -0.295 RESID 44 (G): N 112.184 112.184 109.420 2.764 RESID 44 (G): C 174.525 174.525 173.810 0.715 RESID 44 (G): CA 45.368 45.368 44.900 0.468 RESID 44 (G): H 9.230 9.230 8.179 1.051 RESID 45 (N): N 119.774 119.774 118.493 1.281 RESID 45 (N): HA 4.681 4.681 4.940 -0.259 RESID 45 (N): C 174.866 174.866 173.969 0.897 RESID 45 (N): CA 52.807 52.807 52.097 0.710 RESID 45 (N): CB 39.241 39.241 40.964 -1.723 RESID 45 (N): H 8.486 8.486 8.043 0.443 RESID 46 (D): N 120.223 120.223 121.725 -1.502 RESID 46 (D): HA 4.367 4.367 4.566 -0.199 RESID 46 (D): C 177.272 177.272 176.730 0.542 RESID 46 (D): CA 54.869 54.869 54.983 -0.114 RESID 46 (D): CB 42.461 42.461 40.799 1.662 RESID 46 (D): H 8.387 8.387 8.406 -0.019 RESID 47 (A): N 126.587 126.587 129.689 -3.102 RESID 47 (A): HA 3.741 3.741 3.948 -0.207 RESID 47 (A): C 177.980 177.980 177.875 0.105 RESID 47 (A): CA 53.866 53.866 53.929 -0.063 RESID 47 (A): CB 16.554 16.554 18.545 -1.991 RESID 47 (A): H 8.747 8.747 8.517 0.230 RESID 48 (S): N 115.463 115.463 114.364 1.099 RESID 48 (S): HA 4.203 4.203 3.782 0.421 RESID 48 (S): CA 61.994 61.994 61.540 0.454 RESID 48 (S): H 8.973 8.973 8.245 0.728 RESID 49 (S): C 176.587 176.587 175.892 0.695 RESID 49 (S): CA 62.279 62.279 62.201 0.078 RESID 50 (A): N 125.775 125.775 124.437 1.338 RESID 50 (A): HA 4.076 4.076 4.146 -0.070 RESID 50 (A): C 179.125 179.125 180.052 -0.927 RESID 50 (A): CA 54.822 54.822 54.695 0.127 RESID 50 (A): CB 18.834 18.834 18.349 0.485 RESID 50 (A): H 7.620 7.620 7.580 0.040 RESID 51 (Y): N 117.562 117.562 117.942 -0.380 RESID 51 (Y): HA 4.275 4.275 4.126 0.149 RESID 51 (Y): C 179.622 179.622 178.335 1.287 RESID 51 (Y): CA 60.966 60.966 58.605 2.361 RESID 51 (Y): CB 36.803 36.803 37.179 -0.376 RESID 51 (Y): H 7.397 7.397 8.282 -0.885 RESID 52 (K): N 121.441 121.441 121.068 0.373 RESID 52 (K): HA 4.103 4.103 4.202 -0.099 RESID 52 (K): C 179.041 179.041 178.962 0.079 RESID 52 (K): CA 59.827 59.827 59.524 0.303 RESID 52 (K): H 8.332 8.332 8.001 0.331 RESID 53 (L): N 122.286 122.286 119.594 2.692 RESID 53 (L): HA 4.376 4.376 4.016 0.360 RESID 53 (L): C 178.373 178.373 179.457 -1.084 RESID 53 (L): CA 57.863 57.863 57.764 0.099 RESID 53 (L): CB 41.288 41.288 41.426 -0.138 RESID 53 (L): H 7.671 7.671 8.257 -0.586 RESID 54 (G): N 127.824 127.824 106.887 20.937 RESID 54 (G): C 174.865 174.865 175.571 -0.706 RESID 54 (G): CA 47.971 47.971 47.276 0.695 RESID 54 (G): H 9.020 9.020 8.702 0.318 RESID 55 (T): N 117.961 117.961 117.030 0.931 RESID 55 (T): HA 4.445 4.445 4.123 0.322 RESID 55 (T): C 175.188 175.188 176.393 -1.205 RESID 55 (T): CA 67.593 67.593 66.566 1.027 RESID 55 (T): H 8.123 8.123 8.515 -0.392 RESID 56 (Y): N 122.294 122.294 123.317 -1.023 RESID 56 (Y): HA 4.346 4.346 4.338 0.009 RESID 56 (Y): C 177.909 177.909 176.422 1.487 RESID 56 (Y): CA 61.147 61.147 61.092 0.055 RESID 56 (Y): CB 37.981 37.981 38.772 -0.791 RESID 56 (Y): H 7.697 7.697 8.118 -0.421 RESID 57 (L): N 118.703 118.703 119.238 -0.535 RESID 57 (L): HA 3.914 3.914 3.738 0.176 RESID 57 (L): C 180.087 180.087 178.298 1.789 RESID 57 (L): CA 57.780 57.780 57.365 0.415 RESID 57 (L): CB 42.026 42.026 41.522 0.504 RESID 57 (L): H 8.909 8.909 8.068 0.841 RESID 58 (Y): N 120.667 120.667 116.994 3.673 RESID 58 (Y): HA 4.209 4.209 4.309 -0.100 RESID 58 (Y): C 177.511 177.511 176.576 0.935 RESID 58 (Y): CA 61.641 61.641 60.827 0.814 RESID 58 (Y): H 8.971 8.971 8.142 0.829 RESID 59 (Q): N 119.344 119.344 119.910 -0.566 RESID 59 (Q): HA 4.668 4.668 4.391 0.277 RESID 59 (Q): C 179.270 179.270 174.193 5.077 RESID 59 (Q): H 8.378 8.378 7.880 0.498 RESID 67 (F): HA 4.852 4.852 4.558 0.294 RESID 67 (F): C 175.889 175.889 176.269 -0.380 RESID 67 (F): CA 55.576 55.576 57.565 -1.989 RESID 67 (F): CB 42.444 42.444 39.466 2.978 RESID 68 (N): N 120.775 120.775 120.487 0.288 RESID 68 (N): C 175.338 175.338 174.496 0.842 RESID 68 (N): CA 55.092 55.092 53.630 1.462 RESID 68 (N): CB 40.006 40.006 39.449 0.557 RESID 68 (N): H 9.560 9.560 8.111 1.449 RESID 69 (T): N 127.914 127.914 116.733 11.181 RESID 69 (T): HA 4.732 4.732 4.513 0.219 RESID 69 (T): C 173.530 173.530 174.929 -1.399 RESID 69 (T): CA 58.877 58.877 60.564 -1.687 RESID 69 (T): CB 73.620 73.620 70.511 3.109 RESID 69 (T): H 7.237 7.237 8.214 -0.977 RESID 70 (L): N 122.013 122.013 126.029 -4.016 RESID 70 (L): HA 3.005 3.005 4.196 -1.191 RESID 70 (L): C 178.252 178.252 178.269 -0.017 RESID 70 (L): CA 56.721 56.721 58.184 -1.463 RESID 70 (L): CB 41.199 41.199 40.966 0.233 RESID 70 (L): H 8.614 8.614 8.791 -0.177 RESID 71 (T): N 114.041 114.041 113.912 0.129 RESID 71 (T): HA 3.620 3.620 3.975 -0.355 RESID 71 (T): C 175.400 175.400 176.924 -1.524 RESID 71 (T): CA 66.405 66.405 66.637 -0.232 RESID 71 (T): CB 68.517 68.517 68.085 0.432 RESID 71 (T): H 7.694 7.694 8.150 -0.456 RESID 72 (E): N 120.141 120.141 119.731 0.410 RESID 72 (E): HA 3.997 3.997 4.115 -0.118 RESID 72 (E): C 178.982 178.982 177.939 1.043 RESID 72 (E): CA 59.250 59.250 58.758 0.492 RESID 72 (E): CB 30.907 30.907 28.830 2.077 RESID 72 (E): H 7.514 7.514 7.730 -0.216 RESID 73 (A): N 123.400 123.400 123.220 0.180 RESID 73 (A): HA 2.167 2.167 3.466 -1.299 RESID 73 (A): C 178.959 178.959 179.204 -0.245 RESID 73 (A): CA 54.323 54.323 55.154 -0.831 RESID 73 (A): CB 17.561 17.561 18.430 -0.869 RESID 73 (A): H 6.788 6.788 7.998 -1.210 RESID 74 (R): N 116.272 116.272 117.540 -1.268 RESID 74 (R): HA 3.887 3.887 3.829 0.058 RESID 74 (R): C 179.230 179.230 178.085 1.145 RESID 74 (R): CA 60.442 60.442 59.006 1.436 RESID 74 (R): CB 29.878 29.878 29.783 0.095 RESID 74 (R): H 8.145 8.145 8.374 -0.229 RESID 75 (D): N 120.487 120.487 119.888 0.599 RESID 75 (D): HA 4.446 4.446 4.381 0.065 RESID 75 (D): C 178.040 178.040 177.706 0.334 RESID 75 (D): CA 57.166 57.166 56.804 0.362 RESID 75 (D): CB 39.687 39.687 40.816 -1.129 RESID 75 (D): H 8.594 8.594 8.048 0.546 RESID 76 (A): N 122.773 122.773 122.808 -0.035 RESID 76 (A): HA 4.345 4.345 4.028 0.317 RESID 76 (A): C 181.221 181.221 179.599 1.622 RESID 76 (A): CA 55.245 55.245 55.301 -0.056 RESID 76 (A): CB 18.316 18.316 18.672 -0.357 RESID 76 (A): H 7.668 7.668 7.865 -0.197 RESID 77 (I): N 120.254 120.254 118.170 2.084 RESID 77 (I): HA 3.632 3.632 3.797 -0.165 RESID 77 (I): C 176.567 176.567 177.901 -1.334 RESID 77 (I): CA 66.365 66.365 65.204 1.161 RESID 77 (I): CB 37.947 37.947 37.762 0.185 RESID 77 (I): H 7.724 7.724 8.283 -0.559 RESID 78 (K): N 122.773 122.773 120.452 2.321 RESID 78 (K): HA 4.265 4.265 4.002 0.263 RESID 78 (K): C 178.382 178.382 178.752 -0.370 RESID 78 (K): CA 60.442 60.442 58.767 1.675 RESID 78 (K): CB 33.021 33.021 31.681 1.340 RESID 78 (K): H 8.465 8.465 8.195 0.270 RESID 79 (D): N 118.165 118.165 120.069 -1.904 RESID 79 (D): HA 4.353 4.353 4.416 -0.063 RESID 79 (D): C 179.289 179.289 178.172 1.117 RESID 79 (D): CA 57.245 57.245 57.377 -0.133 RESID 79 (D): H 8.541 8.541 8.285 0.256 RESID 80 (A): N 122.362 122.362 122.765 -0.403 RESID 80 (A): HA 4.340 4.340 4.063 0.277 RESID 80 (A): C 179.265 179.265 180.153 -0.888 RESID 80 (A): CA 54.979 54.979 55.198 -0.219 RESID 80 (A): CB 18.254 18.254 18.678 -0.424 RESID 80 (A): H 7.727 7.727 8.055 -0.328 RESID 81 (Y): N 118.882 118.882 117.996 0.886 RESID 81 (Y): HA 4.115 4.115 4.336 -0.221 RESID 81 (Y): C 178.146 178.146 178.737 -0.591 RESID 81 (Y): CA 61.635 61.635 61.152 0.483 RESID 81 (Y): CB 38.115 38.115 38.216 -0.101 RESID 81 (Y): H 9.037 9.037 9.073 -0.036 RESID 82 (E): N 116.630 116.630 118.011 -1.381 RESID 82 (E): HA 3.816 3.816 4.099 -0.283 RESID 82 (E): C 178.664 178.664 178.574 0.090 RESID 82 (E): CA 59.304 59.304 58.507 0.797 RESID 82 (E): CB 28.848 28.848 29.191 -0.343 RESID 82 (E): H 8.854 8.854 8.586 0.268 RESID 83 (S): N 114.004 114.004 113.782 0.222 RESID 83 (S): HA 4.164 4.164 4.239 -0.075 RESID 83 (S): C 174.387 174.387 175.320 -0.933 RESID 83 (S): CA 61.038 61.038 60.601 0.437 RESID 83 (S): CB 63.152 63.152 62.901 0.251 RESID 83 (S): H 7.573 7.573 8.194 -0.621 RESID 84 (Y): N 117.323 117.323 118.804 -1.481 RESID 84 (Y): HA 4.595 4.595 4.787 -0.192 RESID 84 (Y): C 174.434 174.434 175.541 -1.107 RESID 84 (Y): CA 58.871 58.871 56.478 2.393 RESID 84 (Y): CB 41.746 41.746 39.139 2.607 RESID 84 (Y): H 7.319 7.319 7.981 -0.662 RESID 85 (C): N 118.762 118.762 118.506 0.256 RESID 85 (C): HA 3.940 3.940 4.326 -0.386 RESID 85 (C): C 176.178 176.178 176.743 -0.565 RESID 85 (C): CA 58.817 58.817 59.680 -0.863 RESID 85 (C): CB 26.042 26.042 27.235 -1.193 RESID 85 (C): H 7.670 7.670 8.035 -0.365 RESID 86 (G): N 113.730 113.730 113.535 0.195 RESID 86 (G): C 174.587 174.587 173.886 0.701 RESID 86 (G): CA 45.214 45.214 45.010 0.205 RESID 86 (G): H 10.799 10.799 8.635 2.164 RESID 87 (I): N 122.743 122.743 123.529 -0.786 RESID 87 (I): HA 4.291 4.291 4.267 0.024 RESID 87 (I): C 174.340 174.340 175.172 -0.832 RESID 87 (I): CA 60.968 60.968 61.235 -0.267 RESID 87 (I): CB 35.512 35.512 38.804 -3.292 RESID 87 (I): H 8.023 8.023 7.945 0.078 RESID 88 (D): N 125.059 125.059 123.817 1.242 RESID 88 (D): HA 4.750 4.750 4.592 0.158 RESID 88 (D): C 175.895 175.895 175.105 0.790 RESID 88 (D): CA 54.319 54.319 54.303 0.016 RESID 88 (D): CB 41.692 41.692 43.232 -1.540 RESID 88 (D): H 8.127 8.127 8.912 -0.785 RESID 89 (D): N 117.971 117.971 117.834 0.137 RESID 89 (D): HA 4.822 4.822 4.647 0.175 RESID 89 (D): C 174.069 174.069 175.370 -1.301 RESID 89 (D): CA 52.369 52.369 52.500 -0.131 RESID 89 (D): CB 43.625 43.625 42.771 0.854 RESID 89 (D): H 7.617 7.617 7.684 -0.067 RESID 90 (C): N 126.238 126.238 121.026 5.212 RESID 90 (C): C 175.636 175.636 175.480 0.156 RESID 90 (C): CA 56.215 56.215 56.841 -0.626 RESID 90 (C): H 8.936 8.936 8.479 0.457 RESID 91 (P): HA 4.460 4.460 4.331 0.129 RESID 91 (P): C 178.629 178.629 178.532 0.097 RESID 91 (P): CA 64.614 64.614 65.157 -0.543 RESID 91 (P): CB 32.208 32.208 32.022 0.186 RESID 92 (Q): N 119.363 119.363 118.187 1.176 RESID 92 (Q): HA 4.060 4.060 4.095 -0.035 RESID 92 (Q): C 178.181 178.181 178.149 0.032 RESID 92 (Q): CA 57.837 57.837 59.276 -1.439 RESID 92 (Q): CB 28.252 28.252 27.953 0.299 RESID 92 (Q): H 8.253 8.253 8.823 -0.570 RESID 93 (C): N 124.725 124.725 116.434 8.291 RESID 93 (C): HA 4.269 4.269 4.508 -0.239 RESID 93 (C): C 177.180 177.180 176.338 0.842 RESID 93 (C): CA 64.366 64.366 61.435 2.931 RESID 93 (C): CB 30.379 30.379 26.613 3.766 RESID 93 (C): H 8.581 8.581 7.832 0.749 RESID 94 (S): N 113.467 113.467 114.430 -0.963 RESID 94 (S): HA 4.277 4.277 4.362 -0.085 RESID 94 (S): C 174.481 174.481 175.838 -1.357 RESID 94 (S): CA 59.432 59.432 60.827 -1.395 RESID 94 (S): CB 63.217 63.217 62.720 0.497 RESID 94 (S): H 7.753 7.753 7.940 -0.187 RESID 95 (K): N 121.369 121.369 121.783 -0.414 RESID 95 (K): HA 4.211 4.211 4.257 -0.046 RESID 95 (K): C 176.237 176.237 176.019 0.218 RESID 95 (K): CA 56.622 56.622 57.211 -0.588 RESID 95 (K): CB 32.756 32.756 34.063 -1.307 RESID 95 (K): H 7.520 7.520 8.026 -0.506 RESID 96 (Y): N 121.000 121.000 120.309 0.691 RESID 96 (Y): HA 4.559 4.559 4.632 -0.073 RESID 96 (Y): C 175.577 175.577 173.752 1.825 RESID 96 (Y): CA 58.039 58.039 56.371 1.668 RESID 96 (Y): CB 38.694 38.694 40.860 -2.166 RESID 96 (Y): H 8.005 8.005 7.895 0.110 RESID 97 (I): N 123.003 123.003 122.233 0.770 RESID 97 (I): HA 4.120 4.120 3.962 0.158 RESID 97 (I): C 175.194 175.194 174.661 0.533 RESID 97 (I): CA 60.929 60.929 60.746 0.183 RESID 97 (I): CB 39.044 39.044 38.712 0.333 RESID 97 (I): H 7.832 7.832 7.985 -0.153 RESID 98 (D): N 125.070 125.070 123.306 1.764 RESID 98 (D): HA 4.627 4.627 4.437 0.190 RESID 98 (D): C 174.976 174.976 175.548 -0.572 RESID 98 (D): CA 54.184 54.184 52.309 1.875 RESID 98 (D): CB 41.502 41.502 41.025 0.477 RESID 98 (D): H 8.245 8.245 8.081 0.164 N HA C CA CB H RESID 17 (E): -0.079 0.186 ----- ----- ----- -0.414 RESID 18 (Q): 1.702 -0.155 ----- ----- ----- 0.805 RESID 19 (W): 0.883 -0.210 1.188 1.728 0.847 0.071 RESID 20 (A): 0.177 0.023 1.300 0.566 0.403 0.915 RESID 21 (M): 0.569 0.399 0.627 -1.521 -1.999 0.959 RESID 22 (Q): -0.226 0.203 1.799 -0.543 0.333 0.791 RESID 23 (T): 0.673 -0.197 0.882 0.440 -1.097 0.100 RESID 24 (L): 2.985 -0.101 -0.942 0.030 -0.420 0.415 RESID 25 (M): 1.964 0.562 2.368 -3.309 -0.195 -0.040 RESID 26 (G): 3.855 ----- -0.659 0.360 ----- 0.731 RESID 27 (S): -7.441 0.102 -0.005 -1.128 0.487 -0.496 RESID 28 (G): 0.323 ----- -0.755 0.065 ----- -0.399 RESID 29 (V): 1.196 0.845 1.388 2.243 0.406 0.235 RESID 30 (L): -0.924 0.728 -0.378 -0.714 -1.144 -0.285 RESID 31 (A): 1.055 -0.180 -0.418 0.019 1.025 0.142 RESID 32 (R): -1.959 0.836 2.486 0.176 -2.211 0.015 RESID 33 (C): 4.689 -0.269 -0.903 1.779 -0.835 -0.317 RESID 34 (R): 1.088 -0.187 0.681 0.287 0.297 -0.322 RESID 35 (I): 6.277 -0.414 0.923 0.805 0.444 1.289 RESID 36 (H): 6.272 -0.203 ----- ----- 0.485 0.964 RESID 37 (N): -0.173 -0.189 -2.171 2.884 -0.200 -0.037 RESID 38 (D): -5.800 -0.177 0.190 -0.746 -0.476 0.509 RESID 39 (V): 4.748 -0.211 -0.117 2.264 -2.442 0.878 RESID 40 (I): 3.583 -0.021 0.355 0.910 -1.034 -0.017 RESID 41 (L): -1.973 0.207 0.812 -0.080 0.007 0.223 RESID 42 (D): -4.001 0.366 -0.454 -2.227 0.272 0.088 RESID 43 (S): 2.843 -0.234 0.830 1.084 1.492 -0.295 RESID 44 (G): 2.764 ----- 0.715 0.468 ----- 1.051 RESID 45 (N): 1.281 -0.259 0.897 0.710 -1.723 0.443 RESID 46 (D): -1.502 -0.199 0.542 -0.114 1.662 -0.019 RESID 47 (A): -3.102 -0.207 0.105 -0.063 -1.991 0.230 RESID 48 (S): 1.099 0.421 ----- 0.454 ----- 0.728 RESID 49 (S): ----- ----- 0.695 0.078 ----- ----- RESID 50 (A): 1.338 -0.070 -0.927 0.127 0.485 0.040 RESID 51 (Y): -0.380 0.149 1.287 2.361 -0.376 -0.885 RESID 52 (K): 0.373 -0.099 0.079 0.303 ----- 0.331 RESID 53 (L): 2.692 0.360 -1.084 0.099 -0.138 -0.586 RESID 54 (G): 20.937 ----- -0.706 0.695 ----- 0.318 RESID 55 (T): 0.931 0.322 -1.205 1.027 ----- -0.392 RESID 56 (Y): -1.023 0.009 1.487 0.055 -0.791 -0.421 RESID 57 (L): -0.535 0.176 1.789 0.415 0.504 0.841 RESID 58 (Y): 3.673 -0.100 0.935 0.814 ----- 0.829 RESID 59 (Q): -0.566 0.277 5.077 ----- ----- 0.498 RESID 67 (F): ----- 0.294 -0.380 -1.989 2.978 ----- RESID 68 (N): 0.288 ----- 0.842 1.462 0.557 1.449 RESID 69 (T): 11.181 0.219 -1.399 -1.687 3.109 -0.977 RESID 70 (L): -4.016 -1.191 -0.017 -1.463 0.233 -0.177 RESID 71 (T): 0.129 -0.355 -1.524 -0.232 0.432 -0.456 RESID 72 (E): 0.410 -0.118 1.043 0.492 2.077 -0.216 RESID 73 (A): 0.180 -1.299 -0.245 -0.831 -0.869 -1.210 RESID 74 (R): -1.268 0.058 1.145 1.436 0.095 -0.229 RESID 75 (D): 0.599 0.065 0.334 0.362 -1.129 0.546 RESID 76 (A): -0.035 0.317 1.622 -0.056 -0.357 -0.197 RESID 77 (I): 2.084 -0.165 -1.334 1.161 0.185 -0.559 RESID 78 (K): 2.321 0.263 -0.370 1.675 1.340 0.270 RESID 79 (D): -1.904 -0.063 1.117 -0.133 ----- 0.256 RESID 80 (A): -0.403 0.277 -0.888 -0.219 -0.424 -0.328 RESID 81 (Y): 0.886 -0.221 -0.591 0.483 -0.101 -0.036 RESID 82 (E): -1.381 -0.283 0.090 0.797 -0.343 0.268 RESID 83 (S): 0.222 -0.075 -0.933 0.437 0.251 -0.621 RESID 84 (Y): -1.481 -0.192 -1.107 2.393 2.607 -0.662 RESID 85 (C): 0.256 -0.386 -0.565 -0.863 -1.193 -0.365 RESID 86 (G): 0.195 ----- 0.701 0.205 ----- 2.164 RESID 87 (I): -0.786 0.024 -0.832 -0.267 -3.292 0.078 RESID 88 (D): 1.242 0.158 0.790 0.016 -1.540 -0.785 RESID 89 (D): 0.137 0.175 -1.301 -0.131 0.854 -0.067 RESID 90 (C): 5.212 ----- 0.156 -0.626 ----- 0.457 RESID 91 (P): ----- 0.129 0.097 -0.543 0.186 ----- RESID 92 (Q): 1.176 -0.035 0.032 -1.439 0.299 -0.570 RESID 93 (C): 8.291 -0.239 0.842 2.931 3.766 0.749 RESID 94 (S): -0.963 -0.085 -1.357 -1.395 0.497 -0.187 RESID 95 (K): -0.414 -0.046 0.218 -0.588 -1.307 -0.506 RESID 96 (Y): 0.691 -0.073 1.825 1.668 -2.166 0.110 RESID 97 (I): 0.770 0.158 0.533 0.183 0.333 -0.153 RESID 98 (D): 1.764 0.190 -0.572 1.875 0.477 0.164 DATA CS_STAT_INFO N RMS: 3.813 ppm Count: 72 Average Difference: -1.051 +/- 3.691 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 78 Average Difference: -0.035 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 71 Average Difference: -0.235 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 71 Average Difference: -0.252 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 60 Average Difference: 0.006 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 72 Average Difference: -0.107 +/- 0.609 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.125 0.205 RESID 17 (E): N 119.126 119.126 119.654 -0.528 RESID 17 (E): HA 4.329 4.329 4.150 0.179 RESID 17 (E): H 8.422 8.422 9.007 -0.585 RESID 18 (Q): N 120.450 120.450 119.304 1.146 RESID 18 (Q): HA 4.081 4.081 4.144 -0.063 RESID 18 (Q): H 8.729 8.729 8.009 0.720 RESID 19 (W): N 121.902 121.902 119.487 2.415 RESID 19 (W): HA 4.125 4.125 4.376 -0.251 RESID 19 (W): C 179.400 179.400 176.885 2.515 RESID 19 (W): CA 62.361 62.361 60.379 1.982 RESID 19 (W): CB 29.938 29.938 29.034 0.904 RESID 19 (W): H 8.561 8.561 7.496 1.065 RESID 20 (A): N 122.759 122.759 121.824 0.935 RESID 20 (A): HA 3.815 3.815 3.717 0.098 RESID 20 (A): C 180.433 180.433 179.375 1.058 RESID 20 (A): CA 55.619 55.619 54.796 0.823 RESID 20 (A): CB 18.474 18.474 18.627 -0.153 RESID 20 (A): H 8.828 8.828 7.800 1.028 RESID 21 (M): N 117.474 117.474 117.397 0.077 RESID 21 (M): HA 4.479 4.479 3.950 0.529 RESID 21 (M): C 178.744 178.744 178.835 -0.091 RESID 21 (M): CA 56.778 56.778 59.252 -2.474 RESID 21 (M): CB 29.956 29.956 32.125 -2.169 RESID 21 (M): H 8.702 8.702 8.039 0.663 RESID 22 (Q): N 119.738 119.738 118.680 1.058 RESID 22 (Q): HA 4.025 4.025 3.841 0.184 RESID 22 (Q): C 180.104 180.104 178.662 1.442 RESID 22 (Q): CA 58.872 58.872 59.275 -0.403 RESID 22 (Q): CB 27.880 27.880 27.482 0.398 RESID 22 (Q): H 8.531 8.531 7.783 0.748 RESID 23 (T): N 117.049 117.049 116.218 0.831 RESID 23 (T): HA 3.715 3.715 3.891 -0.176 RESID 23 (T): C 177.477 177.477 176.625 0.852 RESID 23 (T): CA 66.380 66.380 65.440 0.940 RESID 23 (T): CB 67.579 67.579 68.442 -0.862 RESID 23 (T): H 7.752 7.752 7.677 0.075 RESID 24 (L): N 125.735 125.735 121.877 3.858 RESID 24 (L): HA 3.731 3.731 3.790 -0.059 RESID 24 (L): C 178.544 178.544 179.431 -0.887 RESID 24 (L): CA 58.882 58.882 58.349 0.533 RESID 24 (L): CB 41.550 41.550 41.999 -0.449 RESID 24 (L): H 7.886 7.886 7.683 0.203 RESID 25 (M): N 118.622 118.622 115.779 2.843 RESID 25 (M): HA 4.717 4.717 4.613 0.104 RESID 25 (M): C 181.465 181.465 178.414 3.051 RESID 25 (M): CA 55.604 55.604 57.606 -2.002 RESID 25 (M): CB 32.071 32.071 32.540 -0.469 RESID 25 (M): H 8.619 8.619 8.410 0.209 RESID 26 (G): N 110.755 110.755 107.715 3.040 RESID 26 (G): C 174.662 174.662 175.813 -1.151 RESID 26 (G): CA 46.788 46.788 46.132 0.656 RESID 26 (G): H 8.953 8.953 8.258 0.695 RESID 27 (S): N 109.977 109.977 116.286 -6.309 RESID 27 (S): HA 4.422 4.422 4.160 0.262 RESID 27 (S): C 175.612 175.612 175.318 0.294 RESID 27 (S): CA 58.309 58.309 58.870 -0.561 RESID 27 (S): CB 64.423 64.423 63.156 1.267 RESID 27 (S): H 7.335 7.335 7.724 -0.389 RESID 28 (G): N 110.105 110.105 107.996 2.109 RESID 28 (G): C 174.029 174.029 174.833 -0.804 RESID 28 (G): CA 45.371 45.371 45.412 -0.041 RESID 28 (G): H 7.536 7.536 7.698 -0.162 RESID 29 (V): N 121.444 121.444 118.622 2.822 RESID 29 (V): HA 4.720 4.720 4.015 0.705 RESID 29 (V): C 177.149 177.149 176.158 0.991 RESID 29 (V): CA 66.474 66.474 63.528 2.946 RESID 29 (V): CB 32.694 32.694 32.161 0.533 RESID 29 (V): H 7.738 7.738 7.627 0.111 RESID 30 (L): N 115.594 115.594 115.958 -0.364 RESID 30 (L): HA 5.349 5.349 4.123 1.226 RESID 30 (L): C 174.427 174.427 174.837 -0.410 RESID 30 (L): CA 52.231 52.231 53.545 -1.314 RESID 30 (L): CB 43.525 43.525 43.492 0.034 RESID 30 (L): H 7.090 7.090 7.171 -0.081 RESID 31 (A): N 122.020 122.020 121.155 0.865 RESID 31 (A): HA 4.539 4.539 4.693 -0.154 RESID 31 (A): C 175.130 175.130 175.450 -0.320 RESID 31 (A): CA 50.963 50.963 51.008 -0.045 RESID 31 (A): CB 22.314 22.314 21.094 1.220 RESID 31 (A): H 8.981 8.981 8.456 0.525 RESID 32 (R): N 118.606 118.606 121.040 -2.434 RESID 32 (R): HA 5.342 5.342 4.639 0.703 RESID 32 (R): C 178.051 178.051 174.744 3.307 RESID 32 (R): CA 54.543 54.543 54.377 0.166 RESID 32 (R): CB 31.485 31.485 32.573 -1.088 RESID 32 (R): H 8.223 8.223 8.169 0.054 RESID 33 (C): N 125.750 125.750 120.778 4.972 RESID 33 (C): HA 4.117 4.117 4.592 -0.475 RESID 33 (C): C 175.978 175.978 176.476 -0.498 RESID 33 (C): CA 60.620 60.620 58.569 2.051 RESID 33 (C): CB 27.213 27.213 29.334 -2.121 RESID 33 (C): H 8.314 8.314 8.487 -0.173 RESID 34 (R): N 128.053 128.053 127.121 0.932 RESID 34 (R): HA 3.926 3.926 4.120 -0.194 RESID 34 (R): C 176.565 176.565 176.639 -0.074 RESID 34 (R): CA 58.719 58.719 57.994 0.725 RESID 34 (R): CB 30.159 30.159 29.474 0.685 RESID 34 (R): H 8.578 8.578 8.769 -0.191 RESID 35 (I): N 122.502 122.502 117.371 5.131 RESID 35 (I): HA 3.843 3.843 3.998 -0.155 RESID 35 (I): C 176.028 176.028 174.825 1.203 RESID 35 (I): CA 62.035 62.035 60.778 1.257 RESID 35 (I): CB 39.125 39.125 38.739 0.386 RESID 35 (I): H 8.932 8.932 7.204 1.728 RESID 36 (H): N 121.974 121.974 120.022 1.952 RESID 36 (H): HA 4.569 4.569 4.867 -0.298 RESID 36 (H): CB 31.187 31.187 29.457 1.730 RESID 36 (H): H 8.078 8.078 7.522 0.556 RESID 37 (N): N 119.433 119.433 120.616 -1.183 RESID 37 (N): HA 4.399 4.399 4.590 -0.191 RESID 37 (N): C 173.906 173.906 175.169 -1.263 RESID 37 (N): CA 56.407 56.407 54.382 2.025 RESID 37 (N): CB 39.331 39.331 39.506 -0.175 RESID 37 (N): H 8.386 8.386 8.654 -0.268 RESID 38 (D): N 112.673 112.673 119.856 -7.183 RESID 38 (D): HA 4.385 4.385 4.645 -0.260 RESID 38 (D): C 175.841 175.841 175.091 0.750 RESID 38 (D): CA 53.983 53.983 54.083 -0.100 RESID 38 (D): CB 40.263 40.263 41.124 -0.861 RESID 38 (D): H 8.880 8.880 8.273 0.607 RESID 39 (V): N 124.385 124.385 119.691 4.694 RESID 39 (V): HA 3.944 3.944 3.886 0.058 RESID 39 (V): C 173.731 173.731 174.590 -0.859 RESID 39 (V): CA 63.514 63.514 62.159 1.355 RESID 39 (V): CB 32.408 32.408 32.677 -0.269 RESID 39 (V): H 8.253 8.253 7.622 0.631 RESID 40 (I): N 128.130 128.130 125.192 2.938 RESID 40 (I): HA 4.222 4.222 4.079 0.143 RESID 40 (I): C 174.090 174.090 173.910 0.180 RESID 40 (I): CA 60.635 60.635 59.465 1.170 RESID 40 (I): CB 38.281 38.281 39.809 -1.528 RESID 40 (I): H 7.836 7.836 7.458 0.378 RESID 41 (L): N 124.924 124.924 129.250 -4.326 RESID 41 (L): HA 4.884 4.884 4.812 0.072 RESID 41 (L): C 175.989 175.989 175.172 0.817 RESID 41 (L): CA 52.654 52.654 53.313 -0.659 RESID 41 (L): CB 45.122 45.122 45.788 -0.666 RESID 41 (L): H 8.836 8.836 8.713 0.124 RESID 42 (D): N 119.247 119.247 120.683 -1.436 RESID 42 (D): HA 4.858 4.858 4.672 0.186 RESID 42 (D): C 176.128 176.128 175.992 0.136 RESID 42 (D): CA 53.328 53.328 53.313 0.015 RESID 42 (D): CB 41.408 41.408 42.201 -0.793 RESID 42 (D): H 8.725 8.725 8.338 0.387 RESID 43 (S): N 123.344 123.344 122.185 1.159 RESID 43 (S): HA 4.178 4.178 4.526 -0.348 RESID 43 (S): C 176.291 176.291 175.527 0.764 RESID 43 (S): CA 60.431 60.431 58.564 1.867 RESID 43 (S): CB 64.943 64.943 64.019 0.924 RESID 43 (S): H 8.462 8.462 8.630 -0.168 RESID 44 (G): N 112.184 112.184 109.480 2.704 RESID 44 (G): C 174.525 174.525 174.335 0.190 RESID 44 (G): CA 45.368 45.368 45.002 0.366 RESID 44 (G): H 9.230 9.230 8.066 1.164 RESID 45 (N): N 119.774 119.774 119.289 0.485 RESID 45 (N): HA 4.681 4.681 4.519 0.162 RESID 45 (N): C 174.866 174.866 174.860 0.006 RESID 45 (N): CA 52.807 52.807 53.828 -1.021 RESID 45 (N): CB 39.241 39.241 39.438 -0.197 RESID 45 (N): H 8.486 8.486 7.870 0.616 RESID 46 (D): N 120.223 120.223 119.607 0.616 RESID 46 (D): HA 4.367 4.367 4.463 -0.096 RESID 46 (D): C 177.272 177.272 176.414 0.858 RESID 46 (D): CA 54.869 54.869 55.775 -0.906 RESID 46 (D): CB 42.461 42.461 40.798 1.663 RESID 46 (D): H 8.387 8.387 8.551 -0.164 RESID 47 (A): N 126.587 126.587 128.887 -2.300 RESID 47 (A): HA 3.741 3.741 3.850 -0.109 RESID 47 (A): C 177.980 177.980 178.347 -0.367 RESID 47 (A): CA 53.866 53.866 54.607 -0.741 RESID 47 (A): CB 16.554 16.554 18.936 -2.382 RESID 47 (A): H 8.747 8.747 8.512 0.235 RESID 48 (S): N 115.463 115.463 112.955 2.508 RESID 48 (S): HA 4.203 4.203 4.323 -0.120 RESID 48 (S): CA 61.994 61.994 61.094 0.900 RESID 48 (S): H 8.973 8.973 8.332 0.641 RESID 49 (S): C 176.587 176.587 176.046 0.541 RESID 49 (S): CA 62.279 62.279 61.019 1.260 RESID 50 (A): N 125.775 125.775 124.482 1.293 RESID 50 (A): HA 4.076 4.076 4.025 0.051 RESID 50 (A): C 179.125 179.125 180.083 -0.958 RESID 50 (A): CA 54.822 54.822 54.801 0.021 RESID 50 (A): CB 18.834 18.834 18.206 0.628 RESID 50 (A): H 7.620 7.620 7.245 0.375 RESID 51 (Y): N 117.562 117.562 116.644 0.918 RESID 51 (Y): HA 4.275 4.275 4.312 -0.037 RESID 51 (Y): C 179.622 179.622 178.216 1.406 RESID 51 (Y): CA 60.966 60.966 58.589 2.377 RESID 51 (Y): CB 36.803 36.803 37.147 -0.344 RESID 51 (Y): H 7.397 7.397 7.916 -0.519 RESID 52 (K): N 121.441 121.441 122.448 -1.007 RESID 52 (K): HA 4.103 4.103 3.858 0.245 RESID 52 (K): C 179.041 179.041 178.525 0.516 RESID 52 (K): CA 59.827 59.827 59.504 0.323 RESID 52 (K): H 8.332 8.332 8.019 0.313 RESID 53 (L): N 122.286 122.286 116.991 5.295 RESID 53 (L): HA 4.376 4.376 4.114 0.262 RESID 53 (L): C 178.373 178.373 178.625 -0.252 RESID 53 (L): CA 57.863 57.863 57.971 -0.108 RESID 53 (L): CB 41.288 41.288 41.565 -0.277 RESID 53 (L): H 7.671 7.671 8.216 -0.545 RESID 54 (G): N 127.824 127.824 107.785 20.039 RESID 54 (G): C 174.865 174.865 175.633 -0.768 RESID 54 (G): CA 47.971 47.971 47.689 0.282 RESID 54 (G): H 9.020 9.020 8.487 0.533 RESID 55 (T): N 117.961 117.961 116.310 1.651 RESID 55 (T): HA 4.445 4.445 4.279 0.166 RESID 55 (T): C 175.188 175.188 176.904 -1.716 RESID 55 (T): CA 67.593 67.593 66.513 1.080 RESID 55 (T): H 8.123 8.123 8.434 -0.311 RESID 56 (Y): N 122.294 122.294 122.395 -0.101 RESID 56 (Y): HA 4.346 4.346 4.278 0.068 RESID 56 (Y): C 177.909 177.909 178.288 -0.379 RESID 56 (Y): CA 61.147 61.147 59.955 1.192 RESID 56 (Y): CB 37.981 37.981 37.870 0.111 RESID 56 (Y): H 7.697 7.697 8.054 -0.357 RESID 57 (L): N 118.703 118.703 120.200 -1.497 RESID 57 (L): HA 3.914 3.914 4.360 -0.446 RESID 57 (L): C 180.087 180.087 178.548 1.539 RESID 57 (L): CA 57.780 57.780 57.290 0.490 RESID 57 (L): CB 42.026 42.026 42.286 -0.260 RESID 57 (L): H 8.909 8.909 8.252 0.657 RESID 58 (Y): N 120.667 120.667 116.595 4.072 RESID 58 (Y): HA 4.209 4.209 4.145 0.064 RESID 58 (Y): C 177.511 177.511 178.448 -0.937 RESID 58 (Y): CA 61.641 61.641 60.564 1.077 RESID 58 (Y): H 8.971 8.971 8.196 0.775 RESID 59 (Q): N 119.344 119.344 116.237 3.107 RESID 59 (Q): HA 4.668 4.668 4.151 0.517 RESID 59 (Q): C 179.270 179.270 176.369 2.901 RESID 59 (Q): H 8.378 8.378 8.348 0.030 RESID 67 (F): HA 4.852 4.852 4.666 0.186 RESID 67 (F): C 175.889 175.889 175.027 0.862 RESID 67 (F): CA 55.576 55.576 57.725 -2.149 RESID 67 (F): CB 42.444 42.444 40.232 2.212 RESID 68 (N): N 120.775 120.775 119.936 0.839 RESID 68 (N): C 175.338 175.338 174.996 0.342 RESID 68 (N): CA 55.092 55.092 53.344 1.748 RESID 68 (N): CB 40.006 40.006 39.563 0.443 RESID 68 (N): H 9.560 9.560 8.014 1.546 RESID 69 (T): N 127.914 127.914 114.892 13.022 RESID 69 (T): HA 4.732 4.732 4.245 0.487 RESID 69 (T): C 173.530 173.530 175.985 -2.455 RESID 69 (T): CA 58.877 58.877 61.352 -2.475 RESID 69 (T): CB 73.620 73.620 70.182 3.438 RESID 69 (T): H 7.237 7.237 8.195 -0.958 RESID 70 (L): N 122.013 122.013 123.847 -1.834 RESID 70 (L): HA 3.005 3.005 4.302 -1.297 RESID 70 (L): C 178.252 178.252 177.387 0.865 RESID 70 (L): CA 56.721 56.721 57.202 -0.481 RESID 70 (L): CB 41.199 41.199 42.038 -0.839 RESID 70 (L): H 8.614 8.614 8.557 0.057 RESID 71 (T): N 114.041 114.041 115.598 -1.557 RESID 71 (T): HA 3.620 3.620 3.846 -0.226 RESID 71 (T): C 175.400 175.400 176.342 -0.942 RESID 71 (T): CA 66.405 66.405 67.651 -1.246 RESID 71 (T): CB 68.517 68.517 68.337 0.180 RESID 71 (T): H 7.694 7.694 7.676 0.018 RESID 72 (E): N 120.141 120.141 120.491 -0.350 RESID 72 (E): HA 3.997 3.997 4.032 -0.035 RESID 72 (E): C 178.982 178.982 177.688 1.294 RESID 72 (E): CA 59.250 59.250 58.951 0.299 RESID 72 (E): CB 30.907 30.907 29.030 1.877 RESID 72 (E): H 7.514 7.514 7.754 -0.240 RESID 73 (A): N 123.400 123.400 123.016 0.384 RESID 73 (A): HA 2.167 2.167 3.572 -1.405 RESID 73 (A): C 178.959 178.959 179.653 -0.694 RESID 73 (A): CA 54.323 54.323 54.796 -0.473 RESID 73 (A): CB 17.561 17.561 18.137 -0.576 RESID 73 (A): H 6.788 6.788 7.742 -0.954 RESID 74 (R): N 116.272 116.272 118.182 -1.910 RESID 74 (R): HA 3.887 3.887 3.821 0.066 RESID 74 (R): C 179.230 179.230 178.695 0.535 RESID 74 (R): CA 60.442 60.442 59.487 0.955 RESID 74 (R): CB 29.878 29.878 29.968 -0.090 RESID 74 (R): H 8.145 8.145 8.367 -0.222 RESID 75 (D): N 120.487 120.487 118.870 1.617 RESID 75 (D): HA 4.446 4.446 4.475 -0.029 RESID 75 (D): C 178.040 178.040 177.750 0.290 RESID 75 (D): CA 57.166 57.166 56.826 0.340 RESID 75 (D): CB 39.687 39.687 40.228 -0.541 RESID 75 (D): H 8.594 8.594 8.074 0.520 RESID 76 (A): N 122.773 122.773 123.061 -0.288 RESID 76 (A): HA 4.345 4.345 4.106 0.239 RESID 76 (A): C 181.221 181.221 179.442 1.779 RESID 76 (A): CA 55.245 55.245 55.105 0.140 RESID 76 (A): CB 18.316 18.316 18.549 -0.233 RESID 76 (A): H 7.668 7.668 7.970 -0.302 RESID 77 (I): N 120.254 120.254 117.209 3.045 RESID 77 (I): HA 3.632 3.632 3.765 -0.133 RESID 77 (I): C 176.567 176.567 177.920 -1.353 RESID 77 (I): CA 66.365 66.365 65.199 1.166 RESID 77 (I): CB 37.947 37.947 37.651 0.295 RESID 77 (I): H 7.724 7.724 8.246 -0.522 RESID 78 (K): N 122.773 122.773 119.974 2.799 RESID 78 (K): HA 4.265 4.265 4.075 0.190 RESID 78 (K): C 178.382 178.382 179.178 -0.796 RESID 78 (K): CA 60.442 60.442 59.167 1.275 RESID 78 (K): CB 33.021 33.021 31.552 1.470 RESID 78 (K): H 8.465 8.465 8.220 0.245 RESID 79 (D): N 118.165 118.165 120.716 -2.551 RESID 79 (D): HA 4.353 4.353 4.558 -0.205 RESID 79 (D): C 179.289 179.289 178.431 0.858 RESID 79 (D): CA 57.245 57.245 57.053 0.192 RESID 79 (D): H 8.541 8.541 8.328 0.213 RESID 80 (A): N 122.362 122.362 123.279 -0.917 RESID 80 (A): HA 4.340 4.340 4.195 0.145 RESID 80 (A): C 179.265 179.265 179.809 -0.544 RESID 80 (A): CA 54.979 54.979 55.489 -0.510 RESID 80 (A): CB 18.254 18.254 18.728 -0.474 RESID 80 (A): H 7.727 7.727 8.162 -0.435 RESID 81 (Y): N 118.882 118.882 118.505 0.377 RESID 81 (Y): HA 4.115 4.115 4.187 -0.072 RESID 81 (Y): C 178.146 178.146 178.458 -0.312 RESID 81 (Y): CA 61.635 61.635 60.619 1.016 RESID 81 (Y): CB 38.115 38.115 38.067 0.048 RESID 81 (Y): H 9.037 9.037 8.992 0.045 RESID 82 (E): N 116.630 116.630 117.474 -0.844 RESID 82 (E): HA 3.816 3.816 4.118 -0.302 RESID 82 (E): C 178.664 178.664 178.185 0.479 RESID 82 (E): CA 59.304 59.304 58.573 0.731 RESID 82 (E): CB 28.848 28.848 28.737 0.111 RESID 82 (E): H 8.854 8.854 8.218 0.636 RESID 83 (S): N 114.004 114.004 114.979 -0.975 RESID 83 (S): HA 4.164 4.164 4.226 -0.062 RESID 83 (S): C 174.387 174.387 175.687 -1.300 RESID 83 (S): CA 61.038 61.038 60.502 0.536 RESID 83 (S): CB 63.152 63.152 63.722 -0.570 RESID 83 (S): H 7.573 7.573 8.266 -0.693 RESID 84 (Y): N 117.323 117.323 118.249 -0.926 RESID 84 (Y): HA 4.595 4.595 4.685 -0.090 RESID 84 (Y): C 174.434 174.434 175.573 -1.139 RESID 84 (Y): CA 58.871 58.871 57.830 1.041 RESID 84 (Y): CB 41.746 41.746 39.128 2.618 RESID 84 (Y): H 7.319 7.319 8.135 -0.816 RESID 85 (C): N 118.762 118.762 119.379 -0.617 RESID 85 (C): HA 3.940 3.940 4.082 -0.142 RESID 85 (C): C 176.178 176.178 176.082 0.096 RESID 85 (C): CA 58.817 58.817 61.828 -3.011 RESID 85 (C): CB 26.042 26.042 28.158 -2.116 RESID 85 (C): H 7.670 7.670 8.178 -0.508 RESID 86 (G): N 113.730 113.730 116.039 -2.309 RESID 86 (G): C 174.587 174.587 173.951 0.636 RESID 86 (G): CA 45.214 45.214 44.984 0.230 RESID 86 (G): H 10.799 10.799 8.899 1.900 RESID 87 (I): N 122.743 122.743 121.547 1.196 RESID 87 (I): HA 4.291 4.291 4.351 -0.060 RESID 87 (I): C 174.340 174.340 173.969 0.371 RESID 87 (I): CA 60.968 60.968 60.766 0.202 RESID 87 (I): CB 35.512 35.512 39.081 -3.569 RESID 87 (I): H 8.023 8.023 7.468 0.555 RESID 88 (D): N 125.059 125.059 125.586 -0.527 RESID 88 (D): HA 4.750 4.750 4.787 -0.037 RESID 88 (D): C 175.895 175.895 174.885 1.010 RESID 88 (D): CA 54.319 54.319 53.907 0.412 RESID 88 (D): CB 41.692 41.692 42.198 -0.506 RESID 88 (D): H 8.127 8.127 8.897 -0.770 RESID 89 (D): N 117.971 117.971 118.142 -0.171 RESID 89 (D): HA 4.822 4.822 4.631 0.191 RESID 89 (D): C 174.069 174.069 174.653 -0.584 RESID 89 (D): CA 52.369 52.369 52.812 -0.443 RESID 89 (D): CB 43.625 43.625 43.193 0.432 RESID 89 (D): H 7.617 7.617 7.673 -0.056 RESID 90 (C): N 126.238 126.238 121.788 4.450 RESID 90 (C): C 175.636 175.636 175.230 0.406 RESID 90 (C): CA 56.215 56.215 56.207 0.008 RESID 90 (C): H 8.936 8.936 8.525 0.411 RESID 91 (P): HA 4.460 4.460 4.356 0.104 RESID 91 (P): C 178.629 178.629 178.199 0.430 RESID 91 (P): CA 64.614 64.614 64.720 -0.106 RESID 91 (P): CB 32.208 32.208 32.268 -0.060 RESID 92 (Q): N 119.363 119.363 118.946 0.417 RESID 92 (Q): HA 4.060 4.060 4.105 -0.045 RESID 92 (Q): C 178.181 178.181 178.284 -0.103 RESID 92 (Q): CA 57.837 57.837 59.957 -2.120 RESID 92 (Q): CB 28.252 28.252 27.578 0.675 RESID 92 (Q): H 8.253 8.253 8.530 -0.278 RESID 93 (C): N 124.725 124.725 115.251 9.474 RESID 93 (C): HA 4.269 4.269 4.356 -0.087 RESID 93 (C): C 177.180 177.180 175.959 1.221 RESID 93 (C): CA 64.366 64.366 61.621 2.745 RESID 93 (C): CB 30.379 30.379 26.462 3.917 RESID 93 (C): H 8.581 8.581 8.209 0.372 RESID 94 (S): N 113.467 113.467 112.534 0.933 RESID 94 (S): HA 4.277 4.277 4.405 -0.128 RESID 94 (S): C 174.481 174.481 175.633 -1.152 RESID 94 (S): CA 59.432 59.432 60.173 -0.741 RESID 94 (S): CB 63.217 63.217 63.435 -0.219 RESID 94 (S): H 7.753 7.753 7.702 0.051 RESID 95 (K): N 121.369 121.369 121.194 0.175 RESID 95 (K): HA 4.211 4.211 4.171 0.040 RESID 95 (K): C 176.237 176.237 176.780 -0.543 RESID 95 (K): CA 56.622 56.622 57.149 -0.527 RESID 95 (K): CB 32.756 32.756 33.170 -0.414 RESID 95 (K): H 7.520 7.520 7.621 -0.101 RESID 96 (Y): N 121.000 121.000 121.968 -0.968 RESID 96 (Y): HA 4.559 4.559 4.257 0.302 RESID 96 (Y): C 175.577 175.577 174.719 0.858 RESID 96 (Y): CA 58.039 58.039 60.030 -1.991 RESID 96 (Y): CB 38.694 38.694 37.858 0.836 RESID 96 (Y): H 8.005 8.005 7.941 0.064 RESID 97 (I): N 123.003 123.003 126.835 -3.832 RESID 97 (I): HA 4.120 4.120 4.235 -0.115 RESID 97 (I): C 175.194 175.194 174.401 0.793 RESID 97 (I): CA 60.929 60.929 59.225 1.704 RESID 97 (I): CB 39.044 39.044 42.163 -3.119 RESID 97 (I): H 7.832 7.832 7.750 0.082 RESID 98 (D): N 125.070 125.070 127.195 -2.125 RESID 98 (D): HA 4.627 4.627 4.576 0.051 RESID 98 (D): C 174.976 174.976 175.753 -0.777 RESID 98 (D): CA 54.184 54.184 53.483 0.701 RESID 98 (D): CB 41.502 41.502 40.170 1.332 RESID 98 (D): H 8.245 8.245 8.150 0.095 N HA C CA CB H RESID 17 (E): -0.528 0.179 ----- ----- ----- -0.585 RESID 18 (Q): 1.146 -0.063 ----- ----- ----- 0.720 RESID 19 (W): 2.415 -0.251 2.515 1.982 0.904 1.065 RESID 20 (A): 0.935 0.098 1.058 0.823 -0.153 1.028 RESID 21 (M): 0.077 0.529 -0.091 -2.474 -2.169 0.663 RESID 22 (Q): 1.058 0.184 1.442 -0.403 0.398 0.748 RESID 23 (T): 0.831 -0.176 0.852 0.940 -0.862 0.075 RESID 24 (L): 3.858 -0.059 -0.887 0.533 -0.449 0.203 RESID 25 (M): 2.843 0.104 3.051 -2.002 -0.469 0.209 RESID 26 (G): 3.040 ----- -1.151 0.656 ----- 0.695 RESID 27 (S): -6.309 0.262 0.294 -0.561 1.267 -0.389 RESID 28 (G): 2.109 ----- -0.804 -0.041 ----- -0.162 RESID 29 (V): 2.822 0.705 0.991 2.946 0.533 0.111 RESID 30 (L): -0.364 1.226 -0.410 -1.314 0.034 -0.081 RESID 31 (A): 0.865 -0.154 -0.320 -0.045 1.220 0.525 RESID 32 (R): -2.434 0.703 3.307 0.166 -1.088 0.054 RESID 33 (C): 4.972 -0.475 -0.498 2.051 -2.121 -0.173 RESID 34 (R): 0.932 -0.194 -0.074 0.725 0.685 -0.191 RESID 35 (I): 5.131 -0.155 1.203 1.257 0.386 1.728 RESID 36 (H): 1.952 -0.298 ----- ----- 1.730 0.556 RESID 37 (N): -1.183 -0.191 -1.263 2.025 -0.175 -0.268 RESID 38 (D): -7.183 -0.260 0.750 -0.100 -0.861 0.607 RESID 39 (V): 4.694 0.058 -0.859 1.355 -0.269 0.631 RESID 40 (I): 2.938 0.143 0.180 1.170 -1.528 0.378 RESID 41 (L): -4.326 0.072 0.817 -0.659 -0.666 0.124 RESID 42 (D): -1.436 0.186 0.136 0.015 -0.793 0.387 RESID 43 (S): 1.159 -0.348 0.764 1.867 0.924 -0.168 RESID 44 (G): 2.704 ----- 0.190 0.366 ----- 1.164 RESID 45 (N): 0.485 0.162 0.006 -1.021 -0.197 0.616 RESID 46 (D): 0.616 -0.096 0.858 -0.906 1.663 -0.164 RESID 47 (A): -2.300 -0.109 -0.367 -0.741 -2.382 0.235 RESID 48 (S): 2.508 -0.120 ----- 0.900 ----- 0.641 RESID 49 (S): ----- ----- 0.541 1.260 ----- ----- RESID 50 (A): 1.293 0.051 -0.958 0.021 0.628 0.375 RESID 51 (Y): 0.918 -0.037 1.406 2.377 -0.344 -0.519 RESID 52 (K): -1.007 0.245 0.516 0.323 ----- 0.313 RESID 53 (L): 5.295 0.262 -0.252 -0.108 -0.277 -0.545 RESID 54 (G): 20.039 ----- -0.768 0.282 ----- 0.533 RESID 55 (T): 1.651 0.166 -1.716 1.080 ----- -0.311 RESID 56 (Y): -0.101 0.068 -0.379 1.192 0.111 -0.357 RESID 57 (L): -1.497 -0.446 1.539 0.490 -0.260 0.657 RESID 58 (Y): 4.072 0.064 -0.937 1.077 ----- 0.775 RESID 59 (Q): 3.107 0.517 2.901 ----- ----- 0.030 RESID 67 (F): ----- 0.186 0.862 -2.149 2.212 ----- RESID 68 (N): 0.839 ----- 0.342 1.748 0.443 1.546 RESID 69 (T): 13.022 0.487 -2.455 -2.475 3.438 -0.958 RESID 70 (L): -1.834 -1.297 0.865 -0.481 -0.839 0.057 RESID 71 (T): -1.557 -0.226 -0.942 -1.246 0.180 0.018 RESID 72 (E): -0.350 -0.035 1.294 0.299 1.877 -0.240 RESID 73 (A): 0.384 -1.405 -0.694 -0.473 -0.576 -0.954 RESID 74 (R): -1.910 0.066 0.535 0.955 -0.090 -0.222 RESID 75 (D): 1.617 -0.029 0.290 0.340 -0.541 0.520 RESID 76 (A): -0.288 0.239 1.779 0.140 -0.233 -0.302 RESID 77 (I): 3.045 -0.133 -1.353 1.166 0.295 -0.522 RESID 78 (K): 2.799 0.190 -0.796 1.275 1.470 0.245 RESID 79 (D): -2.551 -0.205 0.858 0.192 ----- 0.213 RESID 80 (A): -0.917 0.145 -0.544 -0.510 -0.474 -0.435 RESID 81 (Y): 0.377 -0.072 -0.312 1.016 0.048 0.045 RESID 82 (E): -0.844 -0.302 0.479 0.731 0.111 0.636 RESID 83 (S): -0.975 -0.062 -1.300 0.536 -0.570 -0.693 RESID 84 (Y): -0.926 -0.090 -1.139 1.041 2.618 -0.816 RESID 85 (C): -0.617 -0.142 0.096 -3.011 -2.116 -0.508 RESID 86 (G): -2.309 ----- 0.636 0.230 ----- 1.900 RESID 87 (I): 1.196 -0.060 0.371 0.202 -3.569 0.555 RESID 88 (D): -0.527 -0.037 1.010 0.412 -0.506 -0.770 RESID 89 (D): -0.171 0.191 -0.584 -0.443 0.432 -0.056 RESID 90 (C): 4.450 ----- 0.406 0.008 ----- 0.411 RESID 91 (P): ----- 0.104 0.430 -0.106 -0.060 ----- RESID 92 (Q): 0.417 -0.045 -0.103 -2.120 0.675 -0.278 RESID 93 (C): 9.474 -0.087 1.221 2.745 3.917 0.372 RESID 94 (S): 0.933 -0.128 -1.152 -0.741 -0.219 0.051 RESID 95 (K): 0.175 0.040 -0.543 -0.527 -0.414 -0.101 RESID 96 (Y): -0.968 0.302 0.858 -1.991 0.836 0.064 RESID 97 (I): -3.832 -0.115 0.793 1.704 -3.119 0.082 RESID 98 (D): -2.125 0.051 -0.777 0.701 1.332 0.095 DATA CS_STAT_INFO N RMS: 3.899 ppm Count: 72 Average Difference: -1.025 +/- 3.788 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 78 Average Difference: -0.040 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 71 Average Difference: -0.197 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 71 Average Difference: -0.235 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 60 Average Difference: -0.033 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 72 Average Difference: -0.165 +/- 0.584 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.099 0.231 RESID 17 (E): N 119.126 119.126 120.054 -0.928 RESID 17 (E): HA 4.329 4.329 4.156 0.173 RESID 17 (E): H 8.422 8.422 8.847 -0.425 RESID 18 (Q): N 120.450 120.450 118.682 1.768 RESID 18 (Q): HA 4.081 4.081 4.183 -0.102 RESID 18 (Q): H 8.729 8.729 8.575 0.154 RESID 19 (W): N 121.902 121.902 120.820 1.082 RESID 19 (W): HA 4.125 4.125 4.321 -0.196 RESID 19 (W): C 179.400 179.400 178.310 1.090 RESID 19 (W): CA 62.361 62.361 61.161 1.200 RESID 19 (W): CB 29.938 29.938 29.255 0.683 RESID 19 (W): H 8.561 8.561 8.473 0.088 RESID 20 (A): N 122.759 122.759 122.279 0.480 RESID 20 (A): HA 3.815 3.815 4.011 -0.196 RESID 20 (A): C 180.433 180.433 179.206 1.227 RESID 20 (A): CA 55.619 55.619 54.698 0.921 RESID 20 (A): CB 18.474 18.474 18.406 0.068 RESID 20 (A): H 8.828 8.828 7.668 1.160 RESID 21 (M): N 117.474 117.474 116.052 1.422 RESID 21 (M): HA 4.479 4.479 4.065 0.414 RESID 21 (M): C 178.744 178.744 178.028 0.716 RESID 21 (M): CA 56.778 56.778 58.472 -1.694 RESID 21 (M): CB 29.956 29.956 31.959 -2.003 RESID 21 (M): H 8.702 8.702 7.785 0.917 RESID 22 (Q): N 119.738 119.738 119.668 0.070 RESID 22 (Q): HA 4.025 4.025 3.861 0.164 RESID 22 (Q): C 180.104 180.104 178.107 1.997 RESID 22 (Q): CA 58.872 58.872 58.912 -0.040 RESID 22 (Q): CB 27.880 27.880 28.095 -0.215 RESID 22 (Q): H 8.531 8.531 7.419 1.112 RESID 23 (T): N 117.049 117.049 115.962 1.087 RESID 23 (T): HA 3.715 3.715 3.870 -0.155 RESID 23 (T): C 177.477 177.477 176.724 0.753 RESID 23 (T): CA 66.380 66.380 65.398 0.982 RESID 23 (T): CB 67.579 67.579 68.351 -0.772 RESID 23 (T): H 7.752 7.752 8.106 -0.354 RESID 24 (L): N 125.735 125.735 122.876 2.859 RESID 24 (L): HA 3.731 3.731 3.921 -0.190 RESID 24 (L): C 178.544 178.544 180.060 -1.516 RESID 24 (L): CA 58.882 58.882 58.629 0.253 RESID 24 (L): CB 41.550 41.550 41.991 -0.441 RESID 24 (L): H 7.886 7.886 7.460 0.426 RESID 25 (M): N 118.622 118.622 116.393 2.229 RESID 25 (M): HA 4.717 4.717 4.177 0.540 RESID 25 (M): C 181.465 181.465 179.019 2.446 RESID 25 (M): CA 55.604 55.604 58.635 -3.031 RESID 25 (M): CB 32.071 32.071 32.235 -0.164 RESID 25 (M): H 8.619 8.619 8.578 0.041 RESID 26 (G): N 110.755 110.755 105.982 4.773 RESID 26 (G): C 174.662 174.662 175.248 -0.586 RESID 26 (G): CA 46.788 46.788 45.916 0.872 RESID 26 (G): H 8.953 8.953 8.231 0.722 RESID 27 (S): N 109.977 109.977 116.641 -6.664 RESID 27 (S): HA 4.422 4.422 4.280 0.142 RESID 27 (S): C 175.612 175.612 175.451 0.161 RESID 27 (S): CA 58.309 58.309 59.843 -1.534 RESID 27 (S): CB 64.423 64.423 63.770 0.653 RESID 27 (S): H 7.335 7.335 8.115 -0.780 RESID 28 (G): N 110.105 110.105 107.891 2.214 RESID 28 (G): C 174.029 174.029 175.146 -1.117 RESID 28 (G): CA 45.371 45.371 45.460 -0.089 RESID 28 (G): H 7.536 7.536 7.675 -0.139 RESID 29 (V): N 121.444 121.444 120.783 0.661 RESID 29 (V): HA 4.720 4.720 3.719 1.001 RESID 29 (V): C 177.149 177.149 175.578 1.571 RESID 29 (V): CA 66.474 66.474 64.784 1.690 RESID 29 (V): CB 32.694 32.694 32.353 0.341 RESID 29 (V): H 7.738 7.738 7.987 -0.249 RESID 30 (L): N 115.594 115.594 117.273 -1.679 RESID 30 (L): HA 5.349 5.349 4.230 1.119 RESID 30 (L): C 174.427 174.427 175.036 -0.609 RESID 30 (L): CA 52.231 52.231 53.449 -1.218 RESID 30 (L): CB 43.525 43.525 43.839 -0.314 RESID 30 (L): H 7.090 7.090 7.433 -0.343 RESID 31 (A): N 122.020 122.020 121.129 0.891 RESID 31 (A): HA 4.539 4.539 4.590 -0.051 RESID 31 (A): C 175.130 175.130 175.708 -0.578 RESID 31 (A): CA 50.963 50.963 51.129 -0.166 RESID 31 (A): CB 22.314 22.314 20.533 1.781 RESID 31 (A): H 8.981 8.981 8.443 0.538 RESID 32 (R): N 118.606 118.606 121.492 -2.886 RESID 32 (R): HA 5.342 5.342 5.180 0.162 RESID 32 (R): C 178.051 178.051 174.844 3.207 RESID 32 (R): CA 54.543 54.543 53.366 1.177 RESID 32 (R): CB 31.485 31.485 31.247 0.238 RESID 32 (R): H 8.223 8.223 8.233 -0.010 RESID 33 (C): N 125.750 125.750 122.144 3.606 RESID 33 (C): HA 4.117 4.117 4.558 -0.441 RESID 33 (C): C 175.978 175.978 175.203 0.775 RESID 33 (C): CA 60.620 60.620 59.203 1.417 RESID 33 (C): CB 27.213 27.213 28.890 -1.677 RESID 33 (C): H 8.314 8.314 8.512 -0.198 RESID 34 (R): N 128.053 128.053 125.749 2.304 RESID 34 (R): HA 3.926 3.926 4.188 -0.262 RESID 34 (R): C 176.565 176.565 176.039 0.526 RESID 34 (R): CA 58.719 58.719 57.924 0.795 RESID 34 (R): CB 30.159 30.159 29.848 0.311 RESID 34 (R): H 8.578 8.578 8.707 -0.129 RESID 35 (I): N 122.502 122.502 117.285 5.217 RESID 35 (I): HA 3.843 3.843 4.120 -0.277 RESID 35 (I): C 176.028 176.028 174.518 1.510 RESID 35 (I): CA 62.035 62.035 61.352 0.683 RESID 35 (I): CB 39.125 39.125 39.020 0.105 RESID 35 (I): H 8.932 8.932 7.897 1.035 RESID 36 (H): N 121.974 121.974 115.094 6.880 RESID 36 (H): HA 4.569 4.569 4.876 -0.307 RESID 36 (H): CB 31.187 31.187 30.848 0.339 RESID 36 (H): H 8.078 8.078 7.154 0.924 RESID 37 (N): N 119.433 119.433 119.975 -0.542 RESID 37 (N): HA 4.399 4.399 4.488 -0.089 RESID 37 (N): C 173.906 173.906 174.855 -0.949 RESID 37 (N): CA 56.407 56.407 54.392 2.015 RESID 37 (N): CB 39.331 39.331 38.551 0.780 RESID 37 (N): H 8.386 8.386 8.617 -0.231 RESID 38 (D): N 112.673 112.673 118.874 -6.201 RESID 38 (D): HA 4.385 4.385 4.646 -0.261 RESID 38 (D): C 175.841 175.841 175.496 0.345 RESID 38 (D): CA 53.983 53.983 54.690 -0.707 RESID 38 (D): CB 40.263 40.263 40.387 -0.124 RESID 38 (D): H 8.880 8.880 8.236 0.644 RESID 39 (V): N 124.385 124.385 120.955 3.430 RESID 39 (V): HA 3.944 3.944 4.176 -0.232 RESID 39 (V): C 173.731 173.731 173.721 0.010 RESID 39 (V): CA 63.514 63.514 60.829 2.685 RESID 39 (V): CB 32.408 32.408 33.868 -1.460 RESID 39 (V): H 8.253 8.253 7.369 0.884 RESID 40 (I): N 128.130 128.130 127.651 0.479 RESID 40 (I): HA 4.222 4.222 4.409 -0.187 RESID 40 (I): C 174.090 174.090 174.140 -0.050 RESID 40 (I): CA 60.635 60.635 59.256 1.379 RESID 40 (I): CB 38.281 38.281 39.026 -0.745 RESID 40 (I): H 7.836 7.836 7.990 -0.154 RESID 41 (L): N 124.924 124.924 128.391 -3.467 RESID 41 (L): HA 4.884 4.884 4.668 0.216 RESID 41 (L): C 175.989 175.989 175.034 0.955 RESID 41 (L): CA 52.654 52.654 53.082 -0.428 RESID 41 (L): CB 45.122 45.122 44.914 0.208 RESID 41 (L): H 8.836 8.836 8.660 0.176 RESID 42 (D): N 119.247 119.247 121.504 -2.257 RESID 42 (D): HA 4.858 4.858 4.721 0.137 RESID 42 (D): C 176.128 176.128 175.954 0.174 RESID 42 (D): CA 53.328 53.328 53.394 -0.066 RESID 42 (D): CB 41.408 41.408 42.201 -0.793 RESID 42 (D): H 8.725 8.725 8.496 0.229 RESID 43 (S): N 123.344 123.344 122.532 0.812 RESID 43 (S): HA 4.178 4.178 4.448 -0.270 RESID 43 (S): C 176.291 176.291 175.582 0.709 RESID 43 (S): CA 60.431 60.431 59.349 1.082 RESID 43 (S): CB 64.943 64.943 63.665 1.278 RESID 43 (S): H 8.462 8.462 8.724 -0.262 RESID 44 (G): N 112.184 112.184 108.681 3.503 RESID 44 (G): C 174.525 174.525 174.695 -0.170 RESID 44 (G): CA 45.368 45.368 45.093 0.275 RESID 44 (G): H 9.230 9.230 8.110 1.120 RESID 45 (N): N 119.774 119.774 118.589 1.185 RESID 45 (N): HA 4.681 4.681 4.635 0.046 RESID 45 (N): C 174.866 174.866 175.032 -0.166 RESID 45 (N): CA 52.807 52.807 53.045 -0.238 RESID 45 (N): CB 39.241 39.241 38.936 0.305 RESID 45 (N): H 8.486 8.486 8.080 0.406 RESID 46 (D): N 120.223 120.223 120.614 -0.391 RESID 46 (D): HA 4.367 4.367 4.404 -0.037 RESID 46 (D): C 177.272 177.272 176.494 0.778 RESID 46 (D): CA 54.869 54.869 55.400 -0.531 RESID 46 (D): CB 42.461 42.461 40.149 2.312 RESID 46 (D): H 8.387 8.387 8.665 -0.278 RESID 47 (A): N 126.587 126.587 128.819 -2.232 RESID 47 (A): HA 3.741 3.741 3.931 -0.190 RESID 47 (A): C 177.980 177.980 177.666 0.314 RESID 47 (A): CA 53.866 53.866 53.995 -0.129 RESID 47 (A): CB 16.554 16.554 18.414 -1.860 RESID 47 (A): H 8.747 8.747 8.366 0.381 RESID 48 (S): N 115.463 115.463 113.533 1.930 RESID 48 (S): HA 4.203 4.203 3.842 0.361 RESID 48 (S): CA 61.994 61.994 61.170 0.824 RESID 48 (S): H 8.973 8.973 8.166 0.807 RESID 49 (S): C 176.587 176.587 176.154 0.433 RESID 49 (S): CA 62.279 62.279 61.558 0.721 RESID 50 (A): N 125.775 125.775 124.172 1.603 RESID 50 (A): HA 4.076 4.076 4.103 -0.027 RESID 50 (A): C 179.125 179.125 180.031 -0.906 RESID 50 (A): CA 54.822 54.822 54.741 0.081 RESID 50 (A): CB 18.834 18.834 18.236 0.598 RESID 50 (A): H 7.620 7.620 7.715 -0.095 RESID 51 (Y): N 117.562 117.562 117.295 0.267 RESID 51 (Y): HA 4.275 4.275 4.187 0.088 RESID 51 (Y): C 179.622 179.622 178.469 1.153 RESID 51 (Y): CA 60.966 60.966 58.195 2.771 RESID 51 (Y): CB 36.803 36.803 36.964 -0.161 RESID 51 (Y): H 7.397 7.397 7.943 -0.546 RESID 52 (K): N 121.441 121.441 120.313 1.128 RESID 52 (K): HA 4.103 4.103 4.106 -0.003 RESID 52 (K): C 179.041 179.041 179.328 -0.287 RESID 52 (K): CA 59.827 59.827 59.209 0.618 RESID 52 (K): H 8.332 8.332 8.261 0.071 RESID 53 (L): N 122.286 122.286 116.503 5.783 RESID 53 (L): HA 4.376 4.376 4.223 0.153 RESID 53 (L): C 178.373 178.373 178.953 -0.580 RESID 53 (L): CA 57.863 57.863 58.318 -0.455 RESID 53 (L): CB 41.288 41.288 40.781 0.507 RESID 53 (L): H 7.671 7.671 8.525 -0.854 RESID 54 (G): N 127.824 127.824 108.331 19.493 RESID 54 (G): C 174.865 174.865 175.825 -0.960 RESID 54 (G): CA 47.971 47.971 47.446 0.525 RESID 54 (G): H 9.020 9.020 8.548 0.472 RESID 55 (T): N 117.961 117.961 118.900 -0.939 RESID 55 (T): HA 4.445 4.445 4.404 0.041 RESID 55 (T): C 175.188 175.188 175.945 -0.757 RESID 55 (T): CA 67.593 67.593 66.340 1.253 RESID 55 (T): H 8.123 8.123 8.668 -0.545 RESID 56 (Y): N 122.294 122.294 123.558 -1.264 RESID 56 (Y): HA 4.346 4.346 4.237 0.109 RESID 56 (Y): C 177.909 177.909 177.187 0.722 RESID 56 (Y): CA 61.147 61.147 61.850 -0.703 RESID 56 (Y): CB 37.981 37.981 38.158 -0.177 RESID 56 (Y): H 7.697 7.697 8.154 -0.457 RESID 57 (L): N 118.703 118.703 118.842 -0.139 RESID 57 (L): HA 3.914 3.914 3.681 0.233 RESID 57 (L): C 180.087 180.087 179.152 0.935 RESID 57 (L): CA 57.780 57.780 57.739 0.041 RESID 57 (L): CB 42.026 42.026 42.123 -0.097 RESID 57 (L): H 8.909 8.909 7.942 0.967 RESID 58 (Y): N 120.667 120.667 117.326 3.341 RESID 58 (Y): HA 4.209 4.209 4.219 -0.010 RESID 58 (Y): C 177.511 177.511 176.574 0.937 RESID 58 (Y): CA 61.641 61.641 60.593 1.048 RESID 58 (Y): H 8.971 8.971 8.112 0.859 RESID 59 (Q): N 119.344 119.344 116.049 3.295 RESID 59 (Q): HA 4.668 4.668 4.563 0.105 RESID 59 (Q): C 179.270 179.270 174.073 5.197 RESID 59 (Q): H 8.378 8.378 8.034 0.344 RESID 67 (F): HA 4.852 4.852 4.163 0.689 RESID 67 (F): C 175.889 175.889 175.082 0.807 RESID 67 (F): CA 55.576 55.576 57.661 -2.085 RESID 67 (F): CB 42.444 42.444 36.090 6.354 RESID 68 (N): N 120.775 120.775 118.642 2.133 RESID 68 (N): C 175.338 175.338 175.452 -0.114 RESID 68 (N): CA 55.092 55.092 53.473 1.619 RESID 68 (N): CB 40.006 40.006 39.549 0.457 RESID 68 (N): H 9.560 9.560 8.092 1.468 RESID 69 (T): N 127.914 127.914 121.442 6.472 RESID 69 (T): HA 4.732 4.732 4.463 0.269 RESID 69 (T): C 173.530 173.530 175.082 -1.552 RESID 69 (T): CA 58.877 58.877 61.557 -2.680 RESID 69 (T): CB 73.620 73.620 69.862 3.758 RESID 69 (T): H 7.237 7.237 8.604 -1.367 RESID 70 (L): N 122.013 122.013 128.122 -6.109 RESID 70 (L): HA 3.005 3.005 4.303 -1.298 RESID 70 (L): C 178.252 178.252 177.875 0.377 RESID 70 (L): CA 56.721 56.721 56.892 -0.170 RESID 70 (L): CB 41.199 41.199 41.164 0.035 RESID 70 (L): H 8.614 8.614 8.952 -0.338 RESID 71 (T): N 114.041 114.041 114.753 -0.712 RESID 71 (T): HA 3.620 3.620 3.987 -0.367 RESID 71 (T): C 175.400 175.400 176.642 -1.242 RESID 71 (T): CA 66.405 66.405 66.506 -0.101 RESID 71 (T): CB 68.517 68.517 68.278 0.239 RESID 71 (T): H 7.694 7.694 8.304 -0.610 RESID 72 (E): N 120.141 120.141 121.258 -1.117 RESID 72 (E): HA 3.997 3.997 3.894 0.103 RESID 72 (E): C 178.982 178.982 178.284 0.698 RESID 72 (E): CA 59.250 59.250 59.374 -0.124 RESID 72 (E): CB 30.907 30.907 29.309 1.598 RESID 72 (E): H 7.514 7.514 7.592 -0.078 RESID 73 (A): N 123.400 123.400 121.817 1.583 RESID 73 (A): HA 2.167 2.167 3.591 -1.424 RESID 73 (A): C 178.959 178.959 179.055 -0.096 RESID 73 (A): CA 54.323 54.323 55.284 -0.961 RESID 73 (A): CB 17.561 17.561 18.301 -0.740 RESID 73 (A): H 6.788 6.788 7.431 -0.643 RESID 74 (R): N 116.272 116.272 118.553 -2.281 RESID 74 (R): HA 3.887 3.887 3.625 0.262 RESID 74 (R): C 179.230 179.230 177.776 1.454 RESID 74 (R): CA 60.442 60.442 59.430 1.012 RESID 74 (R): CB 29.878 29.878 29.864 0.014 RESID 74 (R): H 8.145 8.145 8.148 -0.003 RESID 75 (D): N 120.487 120.487 118.261 2.226 RESID 75 (D): HA 4.446 4.446 4.406 0.040 RESID 75 (D): C 178.040 178.040 177.666 0.374 RESID 75 (D): CA 57.166 57.166 57.099 0.067 RESID 75 (D): CB 39.687 39.687 40.910 -1.223 RESID 75 (D): H 8.594 8.594 8.218 0.376 RESID 76 (A): N 122.773 122.773 123.515 -0.742 RESID 76 (A): HA 4.345 4.345 4.074 0.271 RESID 76 (A): C 181.221 181.221 179.732 1.489 RESID 76 (A): CA 55.245 55.245 55.038 0.207 RESID 76 (A): CB 18.316 18.316 18.720 -0.404 RESID 76 (A): H 7.668 7.668 7.498 0.170 RESID 77 (I): N 120.254 120.254 117.546 2.708 RESID 77 (I): HA 3.632 3.632 3.900 -0.268 RESID 77 (I): C 176.567 176.567 177.947 -1.380 RESID 77 (I): CA 66.365 66.365 61.943 4.423 RESID 77 (I): CB 37.947 37.947 36.084 1.863 RESID 77 (I): H 7.724 7.724 8.508 -0.784 RESID 78 (K): N 122.773 122.773 120.483 2.290 RESID 78 (K): HA 4.265 4.265 4.014 0.251 RESID 78 (K): C 178.382 178.382 178.607 -0.225 RESID 78 (K): CA 60.442 60.442 58.864 1.578 RESID 78 (K): CB 33.021 33.021 31.888 1.133 RESID 78 (K): H 8.465 8.465 8.194 0.271 RESID 79 (D): N 118.165 118.165 120.346 -2.181 RESID 79 (D): HA 4.353 4.353 4.472 -0.119 RESID 79 (D): C 179.289 179.289 178.079 1.210 RESID 79 (D): CA 57.245 57.245 57.101 0.144 RESID 79 (D): H 8.541 8.541 8.293 0.248 RESID 80 (A): N 122.362 122.362 123.038 -0.676 RESID 80 (A): HA 4.340 4.340 4.140 0.200 RESID 80 (A): C 179.265 179.265 180.031 -0.766 RESID 80 (A): CA 54.979 54.979 55.358 -0.380 RESID 80 (A): CB 18.254 18.254 18.779 -0.525 RESID 80 (A): H 7.727 7.727 8.078 -0.351 RESID 81 (Y): N 118.882 118.882 117.949 0.933 RESID 81 (Y): HA 4.115 4.115 4.294 -0.179 RESID 81 (Y): C 178.146 178.146 178.570 -0.424 RESID 81 (Y): CA 61.635 61.635 60.764 0.871 RESID 81 (Y): CB 38.115 38.115 38.010 0.105 RESID 81 (Y): H 9.037 9.037 9.104 -0.067 RESID 82 (E): N 116.630 116.630 118.972 -2.342 RESID 82 (E): HA 3.816 3.816 4.115 -0.299 RESID 82 (E): C 178.664 178.664 178.666 -0.002 RESID 82 (E): CA 59.304 59.304 58.845 0.459 RESID 82 (E): CB 28.848 28.848 29.576 -0.728 RESID 82 (E): H 8.854 8.854 8.031 0.823 RESID 83 (S): N 114.004 114.004 116.091 -2.087 RESID 83 (S): HA 4.164 4.164 4.197 -0.033 RESID 83 (S): C 174.387 174.387 175.865 -1.478 RESID 83 (S): CA 61.038 61.038 60.452 0.586 RESID 83 (S): CB 63.152 63.152 62.991 0.161 RESID 83 (S): H 7.573 7.573 8.295 -0.722 RESID 84 (Y): N 117.323 117.323 117.290 0.033 RESID 84 (Y): HA 4.595 4.595 4.576 0.019 RESID 84 (Y): C 174.434 174.434 175.728 -1.294 RESID 84 (Y): CA 58.871 58.871 58.677 0.194 RESID 84 (Y): CB 41.746 41.746 39.496 2.250 RESID 84 (Y): H 7.319 7.319 7.958 -0.639 RESID 85 (C): N 118.762 118.762 119.666 -0.904 RESID 85 (C): HA 3.940 3.940 4.106 -0.166 RESID 85 (C): C 176.178 176.178 175.734 0.444 RESID 85 (C): CA 58.817 58.817 62.043 -3.226 RESID 85 (C): CB 26.042 26.042 28.102 -2.060 RESID 85 (C): H 7.670 7.670 7.759 -0.089 RESID 86 (G): N 113.730 113.730 115.993 -2.263 RESID 86 (G): C 174.587 174.587 173.897 0.690 RESID 86 (G): CA 45.214 45.214 44.873 0.341 RESID 86 (G): H 10.799 10.799 8.720 2.079 RESID 87 (I): N 122.743 122.743 121.355 1.388 RESID 87 (I): HA 4.291 4.291 4.368 -0.077 RESID 87 (I): C 174.340 174.340 174.308 0.032 RESID 87 (I): CA 60.968 60.968 60.175 0.793 RESID 87 (I): CB 35.512 35.512 38.319 -2.807 RESID 87 (I): H 8.023 8.023 7.488 0.535 RESID 88 (D): N 125.059 125.059 124.969 0.090 RESID 88 (D): HA 4.750 4.750 4.799 -0.049 RESID 88 (D): C 175.895 175.895 175.541 0.354 RESID 88 (D): CA 54.319 54.319 56.041 -1.722 RESID 88 (D): CB 41.692 41.692 41.997 -0.305 RESID 88 (D): H 8.127 8.127 8.774 -0.647 RESID 89 (D): N 117.971 117.971 116.893 1.078 RESID 89 (D): HA 4.822 4.822 4.636 0.186 RESID 89 (D): C 174.069 174.069 175.268 -1.199 RESID 89 (D): CA 52.369 52.369 52.538 -0.169 RESID 89 (D): CB 43.625 43.625 42.509 1.116 RESID 89 (D): H 7.617 7.617 7.873 -0.256 RESID 90 (C): N 126.238 126.238 123.125 3.113 RESID 90 (C): C 175.636 175.636 175.408 0.228 RESID 90 (C): CA 56.215 56.215 57.574 -1.359 RESID 90 (C): H 8.936 8.936 8.696 0.240 RESID 91 (P): HA 4.460 4.460 4.310 0.150 RESID 91 (P): C 178.629 178.629 178.327 0.302 RESID 91 (P): CA 64.614 64.614 64.792 -0.178 RESID 91 (P): CB 32.208 32.208 32.275 -0.067 RESID 92 (Q): N 119.363 119.363 118.385 0.978 RESID 92 (Q): HA 4.060 4.060 4.027 0.033 RESID 92 (Q): C 178.181 178.181 178.550 -0.369 RESID 92 (Q): CA 57.837 57.837 58.938 -1.101 RESID 92 (Q): CB 28.252 28.252 28.109 0.143 RESID 92 (Q): H 8.253 8.253 8.506 -0.253 RESID 93 (C): N 124.725 124.725 117.457 7.268 RESID 93 (C): HA 4.269 4.269 4.578 -0.309 RESID 93 (C): C 177.180 177.180 176.646 0.534 RESID 93 (C): CA 64.366 64.366 62.064 2.302 RESID 93 (C): CB 30.379 30.379 26.603 3.776 RESID 93 (C): H 8.581 8.581 7.817 0.764 RESID 94 (S): N 113.467 113.467 113.840 -0.373 RESID 94 (S): HA 4.277 4.277 4.208 0.069 RESID 94 (S): C 174.481 174.481 175.932 -1.451 RESID 94 (S): CA 59.432 59.432 60.945 -1.513 RESID 94 (S): CB 63.217 63.217 63.042 0.175 RESID 94 (S): H 7.753 7.753 7.829 -0.076 RESID 95 (K): N 121.369 121.369 119.704 1.665 RESID 95 (K): HA 4.211 4.211 4.127 0.084 RESID 95 (K): C 176.237 176.237 176.403 -0.166 RESID 95 (K): CA 56.622 56.622 57.579 -0.957 RESID 95 (K): CB 32.756 32.756 33.918 -1.162 RESID 95 (K): H 7.520 7.520 7.644 -0.124 RESID 96 (Y): N 121.000 121.000 118.805 2.195 RESID 96 (Y): HA 4.559 4.559 4.671 -0.112 RESID 96 (Y): C 175.577 175.577 174.704 0.873 RESID 96 (Y): CA 58.039 58.039 56.565 1.474 RESID 96 (Y): CB 38.694 38.694 39.766 -1.072 RESID 96 (Y): H 8.005 8.005 7.784 0.221 RESID 97 (I): N 123.003 123.003 122.740 0.263 RESID 97 (I): HA 4.120 4.120 4.135 -0.015 RESID 97 (I): C 175.194 175.194 176.122 -0.928 RESID 97 (I): CA 60.929 60.929 61.752 -0.823 RESID 97 (I): CB 39.044 39.044 39.017 0.027 RESID 97 (I): H 7.832 7.832 8.616 -0.784 RESID 98 (D): N 125.070 125.070 124.812 0.258 RESID 98 (D): HA 4.627 4.627 4.703 -0.076 RESID 98 (D): C 174.976 174.976 175.421 -0.445 RESID 98 (D): CA 54.184 54.184 53.498 0.686 RESID 98 (D): CB 41.502 41.502 40.879 0.623 RESID 98 (D): H 8.245 8.245 8.442 -0.197 N HA C CA CB H RESID 17 (E): -0.928 0.173 ----- ----- ----- -0.425 RESID 18 (Q): 1.768 -0.102 ----- ----- ----- 0.154 RESID 19 (W): 1.082 -0.196 1.090 1.200 0.683 0.088 RESID 20 (A): 0.480 -0.196 1.227 0.921 0.068 1.160 RESID 21 (M): 1.422 0.414 0.716 -1.694 -2.003 0.917 RESID 22 (Q): 0.070 0.164 1.997 -0.040 -0.215 1.112 RESID 23 (T): 1.087 -0.155 0.753 0.982 -0.772 -0.354 RESID 24 (L): 2.859 -0.190 -1.516 0.253 -0.441 0.426 RESID 25 (M): 2.229 0.540 2.446 -3.031 -0.164 0.041 RESID 26 (G): 4.773 ----- -0.586 0.872 ----- 0.722 RESID 27 (S): -6.664 0.142 0.161 -1.534 0.653 -0.780 RESID 28 (G): 2.214 ----- -1.117 -0.089 ----- -0.139 RESID 29 (V): 0.661 1.001 1.571 1.690 0.341 -0.249 RESID 30 (L): -1.679 1.119 -0.609 -1.218 -0.314 -0.343 RESID 31 (A): 0.891 -0.051 -0.578 -0.166 1.781 0.538 RESID 32 (R): -2.886 0.162 3.207 1.177 0.238 -0.010 RESID 33 (C): 3.606 -0.441 0.775 1.417 -1.677 -0.198 RESID 34 (R): 2.304 -0.262 0.526 0.795 0.311 -0.129 RESID 35 (I): 5.217 -0.277 1.510 0.683 0.105 1.035 RESID 36 (H): 6.880 -0.307 ----- ----- 0.339 0.924 RESID 37 (N): -0.542 -0.089 -0.949 2.015 0.780 -0.231 RESID 38 (D): -6.201 -0.261 0.345 -0.707 -0.124 0.644 RESID 39 (V): 3.430 -0.232 0.010 2.685 -1.460 0.884 RESID 40 (I): 0.479 -0.187 -0.050 1.379 -0.745 -0.154 RESID 41 (L): -3.467 0.216 0.955 -0.428 0.208 0.176 RESID 42 (D): -2.257 0.137 0.174 -0.066 -0.793 0.229 RESID 43 (S): 0.812 -0.270 0.709 1.082 1.278 -0.262 RESID 44 (G): 3.503 ----- -0.170 0.275 ----- 1.120 RESID 45 (N): 1.185 0.046 -0.166 -0.238 0.305 0.406 RESID 46 (D): -0.391 -0.037 0.778 -0.531 2.312 -0.278 RESID 47 (A): -2.232 -0.190 0.314 -0.129 -1.860 0.381 RESID 48 (S): 1.930 0.361 ----- 0.824 ----- 0.807 RESID 49 (S): ----- ----- 0.433 0.721 ----- ----- RESID 50 (A): 1.603 -0.027 -0.906 0.081 0.598 -0.095 RESID 51 (Y): 0.267 0.088 1.153 2.771 -0.161 -0.546 RESID 52 (K): 1.128 -0.003 -0.287 0.618 ----- 0.071 RESID 53 (L): 5.783 0.153 -0.580 -0.455 0.507 -0.854 RESID 54 (G): 19.493 ----- -0.960 0.525 ----- 0.472 RESID 55 (T): -0.939 0.041 -0.757 1.253 ----- -0.545 RESID 56 (Y): -1.264 0.109 0.722 -0.703 -0.177 -0.457 RESID 57 (L): -0.139 0.233 0.935 0.041 -0.097 0.967 RESID 58 (Y): 3.341 -0.010 0.937 1.048 ----- 0.859 RESID 59 (Q): 3.295 0.105 5.197 ----- ----- 0.344 RESID 67 (F): ----- 0.689 0.807 -2.085 6.354 ----- RESID 68 (N): 2.133 ----- -0.114 1.619 0.457 1.468 RESID 69 (T): 6.472 0.269 -1.552 -2.680 3.758 -1.367 RESID 70 (L): -6.109 -1.298 0.377 -0.170 0.035 -0.338 RESID 71 (T): -0.712 -0.367 -1.242 -0.101 0.239 -0.610 RESID 72 (E): -1.117 0.103 0.698 -0.124 1.598 -0.078 RESID 73 (A): 1.583 -1.424 -0.096 -0.961 -0.740 -0.643 RESID 74 (R): -2.281 0.262 1.454 1.012 0.014 -0.003 RESID 75 (D): 2.226 0.040 0.374 0.067 -1.223 0.376 RESID 76 (A): -0.742 0.271 1.489 0.207 -0.404 0.170 RESID 77 (I): 2.708 -0.268 -1.380 4.423 1.863 -0.784 RESID 78 (K): 2.290 0.251 -0.225 1.578 1.133 0.271 RESID 79 (D): -2.181 -0.119 1.210 0.144 ----- 0.248 RESID 80 (A): -0.676 0.200 -0.766 -0.380 -0.525 -0.351 RESID 81 (Y): 0.933 -0.179 -0.424 0.871 0.105 -0.067 RESID 82 (E): -2.342 -0.299 -0.002 0.459 -0.728 0.823 RESID 83 (S): -2.087 -0.033 -1.478 0.586 0.161 -0.722 RESID 84 (Y): 0.033 0.019 -1.294 0.194 2.250 -0.639 RESID 85 (C): -0.904 -0.166 0.444 -3.226 -2.060 -0.089 RESID 86 (G): -2.263 ----- 0.690 0.341 ----- 2.079 RESID 87 (I): 1.388 -0.077 0.032 0.793 -2.807 0.535 RESID 88 (D): 0.090 -0.049 0.354 -1.722 -0.305 -0.647 RESID 89 (D): 1.078 0.186 -1.199 -0.169 1.116 -0.256 RESID 90 (C): 3.113 ----- 0.228 -1.359 ----- 0.240 RESID 91 (P): ----- 0.150 0.302 -0.178 -0.067 ----- RESID 92 (Q): 0.978 0.033 -0.369 -1.101 0.143 -0.253 RESID 93 (C): 7.268 -0.309 0.534 2.302 3.776 0.764 RESID 94 (S): -0.373 0.069 -1.451 -1.513 0.175 -0.076 RESID 95 (K): 1.665 0.084 -0.166 -0.957 -1.162 -0.124 RESID 96 (Y): 2.195 -0.112 0.873 1.474 -1.072 0.221 RESID 97 (I): 0.263 -0.015 -0.928 -0.823 0.027 -0.784 RESID 98 (D): 0.258 -0.076 -0.445 0.686 0.623 -0.197 DATA CS_STAT_INFO N RMS: 3.612 ppm Count: 72 Average Difference: -0.960 +/- 3.507 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 78 Average Difference: -0.026 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 71 Average Difference: -0.227 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 71 Average Difference: -0.190 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.462 ppm Count: 60 Average Difference: -0.204 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 72 Average Difference: -0.106 +/- 0.630 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 3.995 0.335 RESID 17 (E): N 119.126 119.126 118.261 0.865 RESID 17 (E): HA 4.329 4.329 4.251 0.078 RESID 17 (E): H 8.422 8.422 8.819 -0.397 RESID 18 (Q): N 120.450 120.450 119.464 0.986 RESID 18 (Q): HA 4.081 4.081 4.236 -0.155 RESID 18 (Q): H 8.729 8.729 7.600 1.129 RESID 19 (W): N 121.902 121.902 122.451 -0.549 RESID 19 (W): HA 4.125 4.125 4.368 -0.243 RESID 19 (W): C 179.400 179.400 177.996 1.404 RESID 19 (W): CA 62.361 62.361 61.097 1.264 RESID 19 (W): CB 29.938 29.938 29.415 0.523 RESID 19 (W): H 8.561 8.561 8.389 0.172 RESID 20 (A): N 122.759 122.759 122.728 0.031 RESID 20 (A): HA 3.815 3.815 3.706 0.109 RESID 20 (A): C 180.433 180.433 178.555 1.878 RESID 20 (A): CA 55.619 55.619 55.004 0.615 RESID 20 (A): CB 18.474 18.474 17.968 0.506 RESID 20 (A): H 8.828 8.828 7.947 0.881 RESID 21 (M): N 117.474 117.474 115.678 1.796 RESID 21 (M): HA 4.479 4.479 3.967 0.512 RESID 21 (M): C 178.744 178.744 178.527 0.217 RESID 21 (M): CA 56.778 56.778 57.797 -1.018 RESID 21 (M): CB 29.956 29.956 31.223 -1.267 RESID 21 (M): H 8.702 8.702 7.509 1.193 RESID 22 (Q): N 119.738 119.738 119.143 0.595 RESID 22 (Q): HA 4.025 4.025 3.691 0.334 RESID 22 (Q): C 180.104 180.104 178.138 1.966 RESID 22 (Q): CA 58.872 58.872 59.277 -0.405 RESID 22 (Q): CB 27.880 27.880 27.897 -0.017 RESID 22 (Q): H 8.531 8.531 8.029 0.502 RESID 23 (T): N 117.049 117.049 114.772 2.277 RESID 23 (T): HA 3.715 3.715 3.938 -0.223 RESID 23 (T): C 177.477 177.477 176.406 1.071 RESID 23 (T): CA 66.380 66.380 65.526 0.854 RESID 23 (T): CB 67.579 67.579 68.290 -0.710 RESID 23 (T): H 7.752 7.752 7.579 0.173 RESID 24 (L): N 125.735 125.735 122.023 3.712 RESID 24 (L): HA 3.731 3.731 3.779 -0.048 RESID 24 (L): C 178.544 178.544 178.117 0.427 RESID 24 (L): CA 58.882 58.882 58.217 0.665 RESID 24 (L): CB 41.550 41.550 41.969 -0.419 RESID 24 (L): H 7.886 7.886 7.346 0.540 RESID 25 (M): N 118.622 118.622 115.543 3.079 RESID 25 (M): HA 4.717 4.717 4.422 0.295 RESID 25 (M): C 181.465 181.465 178.482 2.983 RESID 25 (M): CA 55.604 55.604 58.095 -2.491 RESID 25 (M): CB 32.071 32.071 32.416 -0.345 RESID 25 (M): H 8.619 8.619 8.195 0.424 RESID 26 (G): N 110.755 110.755 107.894 2.861 RESID 26 (G): C 174.662 174.662 175.725 -1.063 RESID 26 (G): CA 46.788 46.788 46.068 0.720 RESID 26 (G): H 8.953 8.953 8.014 0.939 RESID 27 (S): N 109.977 109.977 116.276 -6.299 RESID 27 (S): HA 4.422 4.422 4.202 0.220 RESID 27 (S): C 175.612 175.612 175.582 0.030 RESID 27 (S): CA 58.309 58.309 59.765 -1.456 RESID 27 (S): CB 64.423 64.423 63.305 1.118 RESID 27 (S): H 7.335 7.335 7.705 -0.370 RESID 28 (G): N 110.105 110.105 109.513 0.592 RESID 28 (G): C 174.029 174.029 174.725 -0.696 RESID 28 (G): CA 45.371 45.371 45.671 -0.300 RESID 28 (G): H 7.536 7.536 7.657 -0.121 RESID 29 (V): N 121.444 121.444 120.977 0.467 RESID 29 (V): HA 4.720 4.720 3.843 0.877 RESID 29 (V): C 177.149 177.149 175.768 1.381 RESID 29 (V): CA 66.474 66.474 65.673 0.801 RESID 29 (V): CB 32.694 32.694 32.346 0.347 RESID 29 (V): H 7.738 7.738 7.331 0.407 RESID 30 (L): N 115.594 115.594 116.020 -0.426 RESID 30 (L): HA 5.349 5.349 4.375 0.974 RESID 30 (L): C 174.427 174.427 174.687 -0.260 RESID 30 (L): CA 52.231 52.231 53.340 -1.109 RESID 30 (L): CB 43.525 43.525 44.205 -0.679 RESID 30 (L): H 7.090 7.090 7.161 -0.071 RESID 31 (A): N 122.020 122.020 121.035 0.985 RESID 31 (A): HA 4.539 4.539 4.700 -0.161 RESID 31 (A): C 175.130 175.130 175.416 -0.286 RESID 31 (A): CA 50.963 50.963 50.942 0.021 RESID 31 (A): CB 22.314 22.314 21.221 1.093 RESID 31 (A): H 8.981 8.981 8.558 0.423 RESID 32 (R): N 118.606 118.606 120.381 -1.775 RESID 32 (R): HA 5.342 5.342 4.622 0.720 RESID 32 (R): C 178.051 178.051 174.910 3.141 RESID 32 (R): CA 54.543 54.543 54.240 0.303 RESID 32 (R): CB 31.485 31.485 32.447 -0.962 RESID 32 (R): H 8.223 8.223 8.096 0.127 RESID 33 (C): N 125.750 125.750 120.498 5.252 RESID 33 (C): HA 4.117 4.117 4.583 -0.466 RESID 33 (C): C 175.978 175.978 176.798 -0.820 RESID 33 (C): CA 60.620 60.620 58.512 2.108 RESID 33 (C): CB 27.213 27.213 28.921 -1.708 RESID 33 (C): H 8.314 8.314 8.647 -0.333 RESID 34 (R): N 128.053 128.053 126.220 1.833 RESID 34 (R): HA 3.926 3.926 4.111 -0.185 RESID 34 (R): C 176.565 176.565 176.433 0.132 RESID 34 (R): CA 58.719 58.719 58.237 0.482 RESID 34 (R): CB 30.159 30.159 29.403 0.756 RESID 34 (R): H 8.578 8.578 8.902 -0.324 RESID 35 (I): N 122.502 122.502 114.583 7.919 RESID 35 (I): HA 3.843 3.843 4.140 -0.297 RESID 35 (I): C 176.028 176.028 174.281 1.747 RESID 35 (I): CA 62.035 62.035 60.675 1.360 RESID 35 (I): CB 39.125 39.125 38.870 0.255 RESID 35 (I): H 8.932 8.932 7.511 1.421 RESID 36 (H): N 121.974 121.974 120.052 1.922 RESID 36 (H): HA 4.569 4.569 4.854 -0.285 RESID 36 (H): CB 31.187 31.187 31.032 0.155 RESID 36 (H): H 8.078 8.078 7.536 0.542 RESID 37 (N): N 119.433 119.433 120.263 -0.830 RESID 37 (N): HA 4.399 4.399 4.776 -0.377 RESID 37 (N): C 173.906 173.906 175.298 -1.392 RESID 37 (N): CA 56.407 56.407 54.401 2.006 RESID 37 (N): CB 39.331 39.331 39.582 -0.251 RESID 37 (N): H 8.386 8.386 8.748 -0.362 RESID 38 (D): N 112.673 112.673 118.210 -5.537 RESID 38 (D): HA 4.385 4.385 4.815 -0.430 RESID 38 (D): C 175.841 175.841 175.172 0.669 RESID 38 (D): CA 53.983 53.983 54.526 -0.543 RESID 38 (D): CB 40.263 40.263 41.115 -0.852 RESID 38 (D): H 8.880 8.880 8.523 0.357 RESID 39 (V): N 124.385 124.385 119.182 5.203 RESID 39 (V): HA 3.944 3.944 3.982 -0.038 RESID 39 (V): C 173.731 173.731 174.453 -0.722 RESID 39 (V): CA 63.514 63.514 61.867 1.647 RESID 39 (V): CB 32.408 32.408 32.809 -0.401 RESID 39 (V): H 8.253 8.253 7.731 0.522 RESID 40 (I): N 128.130 128.130 127.555 0.575 RESID 40 (I): HA 4.222 4.222 4.210 0.012 RESID 40 (I): C 174.090 174.090 173.614 0.476 RESID 40 (I): CA 60.635 60.635 58.952 1.683 RESID 40 (I): CB 38.281 38.281 39.376 -1.095 RESID 40 (I): H 7.836 7.836 7.744 0.092 RESID 41 (L): N 124.924 124.924 127.866 -2.942 RESID 41 (L): HA 4.884 4.884 4.555 0.329 RESID 41 (L): C 175.989 175.989 174.889 1.100 RESID 41 (L): CA 52.654 52.654 52.710 -0.056 RESID 41 (L): CB 45.122 45.122 45.349 -0.227 RESID 41 (L): H 8.836 8.836 8.747 0.089 RESID 42 (D): N 119.247 119.247 119.300 -0.053 RESID 42 (D): HA 4.858 4.858 4.709 0.149 RESID 42 (D): C 176.128 176.128 175.484 0.644 RESID 42 (D): CA 53.328 53.328 53.509 -0.181 RESID 42 (D): CB 41.408 41.408 42.652 -1.244 RESID 42 (D): H 8.725 8.725 8.428 0.298 RESID 43 (S): N 123.344 123.344 122.170 1.174 RESID 43 (S): HA 4.178 4.178 4.478 -0.300 RESID 43 (S): C 176.291 176.291 175.364 0.927 RESID 43 (S): CA 60.431 60.431 59.238 1.193 RESID 43 (S): CB 64.943 64.943 64.171 0.772 RESID 43 (S): H 8.462 8.462 8.193 0.269 RESID 44 (G): N 112.184 112.184 108.718 3.466 RESID 44 (G): C 174.525 174.525 173.585 0.940 RESID 44 (G): CA 45.368 45.368 44.968 0.400 RESID 44 (G): H 9.230 9.230 8.424 0.806 RESID 45 (N): N 119.774 119.774 117.904 1.870 RESID 45 (N): HA 4.681 4.681 4.971 -0.289 RESID 45 (N): C 174.866 174.866 173.502 1.364 RESID 45 (N): CA 52.807 52.807 51.577 1.230 RESID 45 (N): CB 39.241 39.241 40.611 -1.370 RESID 45 (N): H 8.486 8.486 8.064 0.422 RESID 46 (D): N 120.223 120.223 119.371 0.852 RESID 46 (D): HA 4.367 4.367 4.501 -0.134 RESID 46 (D): C 177.272 177.272 176.280 0.992 RESID 46 (D): CA 54.869 54.869 54.819 0.050 RESID 46 (D): CB 42.461 42.461 40.409 2.052 RESID 46 (D): H 8.387 8.387 8.578 -0.191 RESID 47 (A): N 126.587 126.587 128.059 -1.472 RESID 47 (A): HA 3.741 3.741 4.236 -0.495 RESID 47 (A): C 177.980 177.980 179.176 -1.196 RESID 47 (A): CA 53.866 53.866 53.993 -0.127 RESID 47 (A): CB 16.554 16.554 19.100 -2.546 RESID 47 (A): H 8.747 8.747 8.557 0.190 RESID 48 (S): N 115.463 115.463 115.008 0.455 RESID 48 (S): HA 4.203 4.203 4.352 -0.149 RESID 48 (S): CA 61.994 61.994 61.349 0.645 RESID 48 (S): H 8.973 8.973 8.556 0.417 RESID 49 (S): C 176.587 176.587 176.362 0.225 RESID 49 (S): CA 62.279 62.279 60.800 1.479 RESID 50 (A): N 125.775 125.775 126.178 -0.403 RESID 50 (A): HA 4.076 4.076 4.183 -0.107 RESID 50 (A): C 179.125 179.125 179.663 -0.538 RESID 50 (A): CA 54.822 54.822 54.459 0.363 RESID 50 (A): CB 18.834 18.834 18.426 0.408 RESID 50 (A): H 7.620 7.620 8.017 -0.397 RESID 51 (Y): N 117.562 117.562 119.147 -1.585 RESID 51 (Y): HA 4.275 4.275 4.082 0.193 RESID 51 (Y): C 179.622 179.622 178.360 1.262 RESID 51 (Y): CA 60.966 60.966 62.879 -1.913 RESID 51 (Y): CB 36.803 36.803 38.135 -1.332 RESID 51 (Y): H 7.397 7.397 8.521 -1.124 RESID 52 (K): N 121.441 121.441 119.935 1.506 RESID 52 (K): HA 4.103 4.103 4.016 0.087 RESID 52 (K): C 179.041 179.041 178.849 0.192 RESID 52 (K): CA 59.827 59.827 59.034 0.793 RESID 52 (K): H 8.332 8.332 8.137 0.195 RESID 53 (L): N 122.286 122.286 119.593 2.693 RESID 53 (L): HA 4.376 4.376 3.983 0.393 RESID 53 (L): C 178.373 178.373 178.884 -0.511 RESID 53 (L): CA 57.863 57.863 57.568 0.295 RESID 53 (L): CB 41.288 41.288 41.535 -0.247 RESID 53 (L): H 7.671 7.671 8.221 -0.550 RESID 54 (G): N 127.824 127.824 106.077 21.747 RESID 54 (G): C 174.865 174.865 176.000 -1.135 RESID 54 (G): CA 47.971 47.971 47.112 0.859 RESID 54 (G): H 9.020 9.020 8.592 0.428 RESID 55 (T): N 117.961 117.961 120.096 -2.135 RESID 55 (T): HA 4.445 4.445 4.197 0.247 RESID 55 (T): C 175.188 175.188 176.659 -1.471 RESID 55 (T): CA 67.593 67.593 68.243 -0.650 RESID 55 (T): H 8.123 8.123 8.390 -0.267 RESID 56 (Y): N 122.294 122.294 120.636 1.658 RESID 56 (Y): HA 4.346 4.346 4.435 -0.089 RESID 56 (Y): C 177.909 177.909 178.252 -0.343 RESID 56 (Y): CA 61.147 61.147 60.311 0.836 RESID 56 (Y): CB 37.981 37.981 37.914 0.067 RESID 56 (Y): H 7.697 7.697 8.528 -0.831 RESID 57 (L): N 118.703 118.703 120.861 -2.158 RESID 57 (L): HA 3.914 3.914 4.134 -0.220 RESID 57 (L): C 180.087 180.087 177.716 2.371 RESID 57 (L): CA 57.780 57.780 57.591 0.189 RESID 57 (L): CB 42.026 42.026 41.195 0.831 RESID 57 (L): H 8.909 8.909 7.887 1.022 RESID 58 (Y): N 120.667 120.667 117.424 3.243 RESID 58 (Y): HA 4.209 4.209 4.487 -0.278 RESID 58 (Y): C 177.511 177.511 177.692 -0.181 RESID 58 (Y): CA 61.641 61.641 60.013 1.629 RESID 58 (Y): H 8.971 8.971 8.310 0.661 RESID 59 (Q): N 119.344 119.344 118.417 0.927 RESID 59 (Q): HA 4.668 4.668 4.417 0.251 RESID 59 (Q): C 179.270 179.270 175.713 3.557 RESID 59 (Q): H 8.378 8.378 8.388 -0.010 RESID 67 (F): HA 4.852 4.852 4.367 0.485 RESID 67 (F): C 175.889 175.889 175.538 0.351 RESID 67 (F): CA 55.576 55.576 58.838 -3.262 RESID 67 (F): CB 42.444 42.444 39.203 3.241 RESID 68 (N): N 120.775 120.775 118.606 2.169 RESID 68 (N): C 175.338 175.338 174.147 1.191 RESID 68 (N): CA 55.092 55.092 54.263 0.829 RESID 68 (N): CB 40.006 40.006 38.934 1.072 RESID 68 (N): H 9.560 9.560 7.834 1.726 RESID 69 (T): N 127.914 127.914 113.189 14.725 RESID 69 (T): HA 4.732 4.732 4.605 0.127 RESID 69 (T): C 173.530 173.530 175.150 -1.620 RESID 69 (T): CA 58.877 58.877 60.575 -1.698 RESID 69 (T): CB 73.620 73.620 71.777 1.843 RESID 69 (T): H 7.237 7.237 7.936 -0.699 RESID 70 (L): N 122.013 122.013 125.310 -3.297 RESID 70 (L): HA 3.005 3.005 4.260 -1.255 RESID 70 (L): C 178.252 178.252 178.273 -0.021 RESID 70 (L): CA 56.721 56.721 57.234 -0.513 RESID 70 (L): CB 41.199 41.199 41.456 -0.257 RESID 70 (L): H 8.614 8.614 8.748 -0.134 RESID 71 (T): N 114.041 114.041 113.783 0.258 RESID 71 (T): HA 3.620 3.620 3.891 -0.271 RESID 71 (T): C 175.400 175.400 176.486 -1.086 RESID 71 (T): CA 66.405 66.405 66.773 -0.368 RESID 71 (T): CB 68.517 68.517 68.242 0.275 RESID 71 (T): H 7.694 7.694 8.255 -0.561 RESID 72 (E): N 120.141 120.141 121.140 -0.999 RESID 72 (E): HA 3.997 3.997 4.068 -0.071 RESID 72 (E): C 178.982 178.982 178.014 0.968 RESID 72 (E): CA 59.250 59.250 59.187 0.063 RESID 72 (E): CB 30.907 30.907 28.940 1.967 RESID 72 (E): H 7.514 7.514 7.633 -0.119 RESID 73 (A): N 123.400 123.400 122.669 0.731 RESID 73 (A): HA 2.167 2.167 3.562 -1.395 RESID 73 (A): C 178.959 178.959 179.626 -0.667 RESID 73 (A): CA 54.323 54.323 54.682 -0.359 RESID 73 (A): CB 17.561 17.561 17.352 0.209 RESID 73 (A): H 6.788 6.788 7.207 -0.419 RESID 74 (R): N 116.272 116.272 118.040 -1.768 RESID 74 (R): HA 3.887 3.887 4.106 -0.219 RESID 74 (R): C 179.230 179.230 178.474 0.756 RESID 74 (R): CA 60.442 60.442 59.359 1.083 RESID 74 (R): CB 29.878 29.878 29.887 -0.009 RESID 74 (R): H 8.145 8.145 8.532 -0.387 RESID 75 (D): N 120.487 120.487 118.023 2.464 RESID 75 (D): HA 4.446 4.446 4.509 -0.063 RESID 75 (D): C 178.040 178.040 177.822 0.218 RESID 75 (D): CA 57.166 57.166 57.021 0.145 RESID 75 (D): CB 39.687 39.687 40.850 -1.163 RESID 75 (D): H 8.594 8.594 7.990 0.604 RESID 76 (A): N 122.773 122.773 122.951 -0.178 RESID 76 (A): HA 4.345 4.345 4.039 0.306 RESID 76 (A): C 181.221 181.221 179.589 1.632 RESID 76 (A): CA 55.245 55.245 55.297 -0.052 RESID 76 (A): CB 18.316 18.316 18.473 -0.157 RESID 76 (A): H 7.668 7.668 7.887 -0.219 RESID 77 (I): N 120.254 120.254 115.845 4.409 RESID 77 (I): HA 3.632 3.632 3.837 -0.205 RESID 77 (I): C 176.567 176.567 177.469 -0.902 RESID 77 (I): CA 66.365 66.365 64.077 2.288 RESID 77 (I): CB 37.947 37.947 37.159 0.788 RESID 77 (I): H 7.724 7.724 8.229 -0.505 RESID 78 (K): N 122.773 122.773 120.233 2.540 RESID 78 (K): HA 4.265 4.265 3.918 0.347 RESID 78 (K): C 178.382 178.382 178.792 -0.410 RESID 78 (K): CA 60.442 60.442 58.954 1.488 RESID 78 (K): CB 33.021 33.021 31.290 1.731 RESID 78 (K): H 8.465 8.465 8.205 0.260 RESID 79 (D): N 118.165 118.165 120.041 -1.876 RESID 79 (D): HA 4.353 4.353 4.483 -0.130 RESID 79 (D): C 179.289 179.289 178.192 1.097 RESID 79 (D): CA 57.245 57.245 57.048 0.197 RESID 79 (D): H 8.541 8.541 8.308 0.233 RESID 80 (A): N 122.362 122.362 123.122 -0.760 RESID 80 (A): HA 4.340 4.340 4.228 0.112 RESID 80 (A): C 179.265 179.265 180.190 -0.925 RESID 80 (A): CA 54.979 54.979 55.208 -0.229 RESID 80 (A): CB 18.254 18.254 18.592 -0.338 RESID 80 (A): H 7.727 7.727 8.018 -0.291 RESID 81 (Y): N 118.882 118.882 117.882 1.000 RESID 81 (Y): HA 4.115 4.115 4.217 -0.102 RESID 81 (Y): C 178.146 178.146 178.876 -0.730 RESID 81 (Y): CA 61.635 61.635 60.586 1.049 RESID 81 (Y): CB 38.115 38.115 38.074 0.041 RESID 81 (Y): H 9.037 9.037 9.202 -0.165 RESID 82 (E): N 116.630 116.630 117.960 -1.330 RESID 82 (E): HA 3.816 3.816 4.215 -0.399 RESID 82 (E): C 178.664 178.664 178.641 0.023 RESID 82 (E): CA 59.304 59.304 58.645 0.659 RESID 82 (E): CB 28.848 28.848 29.395 -0.547 RESID 82 (E): H 8.854 8.854 8.228 0.626 RESID 83 (S): N 114.004 114.004 114.834 -0.830 RESID 83 (S): HA 4.164 4.164 4.184 -0.020 RESID 83 (S): C 174.387 174.387 175.687 -1.300 RESID 83 (S): CA 61.038 61.038 60.853 0.185 RESID 83 (S): CB 63.152 63.152 63.441 -0.289 RESID 83 (S): H 7.573 7.573 8.275 -0.702 RESID 84 (Y): N 117.323 117.323 117.515 -0.192 RESID 84 (Y): HA 4.595 4.595 4.749 -0.154 RESID 84 (Y): C 174.434 174.434 175.260 -0.826 RESID 84 (Y): CA 58.871 58.871 56.344 2.527 RESID 84 (Y): CB 41.746 41.746 38.388 3.358 RESID 84 (Y): H 7.319 7.319 8.174 -0.855 RESID 85 (C): N 118.762 118.762 120.372 -1.610 RESID 85 (C): HA 3.940 3.940 4.078 -0.138 RESID 85 (C): C 176.178 176.178 176.361 -0.183 RESID 85 (C): CA 58.817 58.817 61.628 -2.811 RESID 85 (C): CB 26.042 26.042 28.408 -2.366 RESID 85 (C): H 7.670 7.670 8.059 -0.389 RESID 86 (G): N 113.730 113.730 116.117 -2.387 RESID 86 (G): C 174.587 174.587 173.558 1.029 RESID 86 (G): CA 45.214 45.214 44.796 0.418 RESID 86 (G): H 10.799 10.799 8.709 2.090 RESID 87 (I): N 122.743 122.743 121.502 1.241 RESID 87 (I): HA 4.291 4.291 4.299 -0.008 RESID 87 (I): C 174.340 174.340 174.029 0.311 RESID 87 (I): CA 60.968 60.968 60.805 0.163 RESID 87 (I): CB 35.512 35.512 38.522 -3.010 RESID 87 (I): H 8.023 8.023 8.039 -0.016 RESID 88 (D): N 125.059 125.059 124.667 0.392 RESID 88 (D): HA 4.750 4.750 4.931 -0.181 RESID 88 (D): C 175.895 175.895 174.700 1.195 RESID 88 (D): CA 54.319 54.319 53.144 1.175 RESID 88 (D): CB 41.692 41.692 42.472 -0.780 RESID 88 (D): H 8.127 8.127 8.828 -0.701 RESID 89 (D): N 117.971 117.971 118.318 -0.347 RESID 89 (D): HA 4.822 4.822 4.631 0.191 RESID 89 (D): C 174.069 174.069 175.464 -1.395 RESID 89 (D): CA 52.369 52.369 52.340 0.029 RESID 89 (D): CB 43.625 43.625 42.825 0.800 RESID 89 (D): H 7.617 7.617 7.717 -0.100 RESID 90 (C): N 126.238 126.238 122.182 4.056 RESID 90 (C): C 175.636 175.636 175.106 0.530 RESID 90 (C): CA 56.215 56.215 57.128 -0.913 RESID 90 (C): H 8.936 8.936 8.562 0.374 RESID 91 (P): HA 4.460 4.460 4.202 0.258 RESID 91 (P): C 178.629 178.629 178.175 0.454 RESID 91 (P): CA 64.614 64.614 64.661 -0.047 RESID 91 (P): CB 32.208 32.208 32.171 0.037 RESID 92 (Q): N 119.363 119.363 117.572 1.791 RESID 92 (Q): HA 4.060 4.060 3.618 0.442 RESID 92 (Q): C 178.181 178.181 178.005 0.176 RESID 92 (Q): CA 57.837 57.837 58.331 -0.494 RESID 92 (Q): CB 28.252 28.252 27.243 1.009 RESID 92 (Q): H 8.253 8.253 8.350 -0.096 RESID 93 (C): N 124.725 124.725 117.643 7.082 RESID 93 (C): HA 4.269 4.269 4.332 -0.063 RESID 93 (C): C 177.180 177.180 176.245 0.935 RESID 93 (C): CA 64.366 64.366 62.135 2.231 RESID 93 (C): CB 30.379 30.379 26.286 4.093 RESID 93 (C): H 8.581 8.581 7.542 1.039 RESID 94 (S): N 113.467 113.467 113.403 0.064 RESID 94 (S): HA 4.277 4.277 4.288 -0.011 RESID 94 (S): C 174.481 174.481 175.906 -1.425 RESID 94 (S): CA 59.432 59.432 60.829 -1.397 RESID 94 (S): CB 63.217 63.217 63.111 0.106 RESID 94 (S): H 7.753 7.753 7.545 0.208 RESID 95 (K): N 121.369 121.369 121.197 0.172 RESID 95 (K): HA 4.211 4.211 4.154 0.057 RESID 95 (K): C 176.237 176.237 177.132 -0.895 RESID 95 (K): CA 56.622 56.622 57.414 -0.792 RESID 95 (K): CB 32.756 32.756 33.032 -0.276 RESID 95 (K): H 7.520 7.520 7.576 -0.056 RESID 96 (Y): N 121.000 121.000 118.799 2.201 RESID 96 (Y): HA 4.559 4.559 4.585 -0.026 RESID 96 (Y): C 175.577 175.577 175.544 0.033 RESID 96 (Y): CA 58.039 58.039 55.919 2.120 RESID 96 (Y): CB 38.694 38.694 38.156 0.538 RESID 96 (Y): H 8.005 8.005 7.756 0.249 RESID 97 (I): N 123.003 123.003 125.055 -2.052 RESID 97 (I): HA 4.120 4.120 4.160 -0.040 RESID 97 (I): C 175.194 175.194 176.256 -1.062 RESID 97 (I): CA 60.929 60.929 60.481 0.448 RESID 97 (I): CB 39.044 39.044 39.255 -0.211 RESID 97 (I): H 7.832 7.832 8.432 -0.600 RESID 98 (D): N 125.070 125.070 125.141 -0.071 RESID 98 (D): HA 4.627 4.627 4.724 -0.097 RESID 98 (D): C 174.976 174.976 175.742 -0.766 RESID 98 (D): CA 54.184 54.184 53.992 0.192 RESID 98 (D): CB 41.502 41.502 40.947 0.555 RESID 98 (D): H 8.245 8.245 8.414 -0.169 N HA C CA CB H RESID 17 (E): 0.865 0.078 ----- ----- ----- -0.397 RESID 18 (Q): 0.986 -0.155 ----- ----- ----- 1.129 RESID 19 (W): -0.549 -0.243 1.404 1.264 0.523 0.172 RESID 20 (A): 0.031 0.109 1.878 0.615 0.506 0.881 RESID 21 (M): 1.796 0.512 0.217 -1.018 -1.267 1.193 RESID 22 (Q): 0.595 0.334 1.966 -0.405 -0.017 0.502 RESID 23 (T): 2.277 -0.223 1.071 0.854 -0.710 0.173 RESID 24 (L): 3.712 -0.048 0.427 0.665 -0.419 0.540 RESID 25 (M): 3.079 0.295 2.983 -2.491 -0.345 0.424 RESID 26 (G): 2.861 ----- -1.063 0.720 ----- 0.939 RESID 27 (S): -6.299 0.220 0.030 -1.456 1.118 -0.370 RESID 28 (G): 0.592 ----- -0.696 -0.300 ----- -0.121 RESID 29 (V): 0.467 0.877 1.381 0.801 0.347 0.407 RESID 30 (L): -0.426 0.974 -0.260 -1.109 -0.679 -0.071 RESID 31 (A): 0.985 -0.161 -0.286 0.021 1.093 0.423 RESID 32 (R): -1.775 0.720 3.141 0.303 -0.962 0.127 RESID 33 (C): 5.252 -0.466 -0.820 2.108 -1.708 -0.333 RESID 34 (R): 1.833 -0.185 0.132 0.482 0.756 -0.324 RESID 35 (I): 7.919 -0.297 1.747 1.360 0.255 1.421 RESID 36 (H): 1.922 -0.285 ----- ----- 0.155 0.542 RESID 37 (N): -0.830 -0.377 -1.392 2.006 -0.251 -0.362 RESID 38 (D): -5.537 -0.430 0.669 -0.543 -0.852 0.357 RESID 39 (V): 5.203 -0.038 -0.722 1.647 -0.401 0.522 RESID 40 (I): 0.575 0.012 0.476 1.683 -1.095 0.092 RESID 41 (L): -2.942 0.329 1.100 -0.056 -0.227 0.089 RESID 42 (D): -0.053 0.149 0.644 -0.181 -1.244 0.298 RESID 43 (S): 1.174 -0.300 0.927 1.193 0.772 0.269 RESID 44 (G): 3.466 ----- 0.940 0.400 ----- 0.806 RESID 45 (N): 1.870 -0.289 1.364 1.230 -1.370 0.422 RESID 46 (D): 0.852 -0.134 0.992 0.050 2.052 -0.191 RESID 47 (A): -1.472 -0.495 -1.196 -0.127 -2.546 0.190 RESID 48 (S): 0.455 -0.149 ----- 0.645 ----- 0.417 RESID 49 (S): ----- ----- 0.225 1.479 ----- ----- RESID 50 (A): -0.403 -0.107 -0.538 0.363 0.408 -0.397 RESID 51 (Y): -1.585 0.193 1.262 -1.913 -1.332 -1.124 RESID 52 (K): 1.506 0.087 0.192 0.793 ----- 0.195 RESID 53 (L): 2.693 0.393 -0.511 0.295 -0.247 -0.550 RESID 54 (G): 21.747 ----- -1.135 0.859 ----- 0.428 RESID 55 (T): -2.135 0.247 -1.471 -0.650 ----- -0.267 RESID 56 (Y): 1.658 -0.089 -0.343 0.836 0.067 -0.831 RESID 57 (L): -2.158 -0.220 2.371 0.189 0.831 1.022 RESID 58 (Y): 3.243 -0.278 -0.181 1.629 ----- 0.661 RESID 59 (Q): 0.927 0.251 3.557 ----- ----- -0.010 RESID 67 (F): ----- 0.485 0.351 -3.262 3.241 ----- RESID 68 (N): 2.169 ----- 1.191 0.829 1.072 1.726 RESID 69 (T): 14.725 0.127 -1.620 -1.698 1.843 -0.699 RESID 70 (L): -3.297 -1.255 -0.021 -0.513 -0.257 -0.134 RESID 71 (T): 0.258 -0.271 -1.086 -0.368 0.275 -0.561 RESID 72 (E): -0.999 -0.071 0.968 0.063 1.967 -0.119 RESID 73 (A): 0.731 -1.395 -0.667 -0.359 0.209 -0.419 RESID 74 (R): -1.768 -0.219 0.756 1.083 -0.009 -0.387 RESID 75 (D): 2.464 -0.063 0.218 0.145 -1.163 0.604 RESID 76 (A): -0.178 0.306 1.632 -0.052 -0.157 -0.219 RESID 77 (I): 4.409 -0.205 -0.902 2.288 0.788 -0.505 RESID 78 (K): 2.540 0.347 -0.410 1.488 1.731 0.260 RESID 79 (D): -1.876 -0.130 1.097 0.197 ----- 0.233 RESID 80 (A): -0.760 0.112 -0.925 -0.229 -0.338 -0.291 RESID 81 (Y): 1.000 -0.102 -0.730 1.049 0.041 -0.165 RESID 82 (E): -1.330 -0.399 0.023 0.659 -0.547 0.626 RESID 83 (S): -0.830 -0.020 -1.300 0.185 -0.289 -0.702 RESID 84 (Y): -0.192 -0.154 -0.826 2.527 3.358 -0.855 RESID 85 (C): -1.610 -0.138 -0.183 -2.811 -2.366 -0.389 RESID 86 (G): -2.387 ----- 1.029 0.418 ----- 2.090 RESID 87 (I): 1.241 -0.008 0.311 0.163 -3.010 -0.016 RESID 88 (D): 0.392 -0.181 1.195 1.175 -0.780 -0.701 RESID 89 (D): -0.347 0.191 -1.395 0.029 0.800 -0.100 RESID 90 (C): 4.056 ----- 0.530 -0.913 ----- 0.374 RESID 91 (P): ----- 0.258 0.454 -0.047 0.037 ----- RESID 92 (Q): 1.791 0.442 0.176 -0.494 1.009 -0.096 RESID 93 (C): 7.082 -0.063 0.935 2.231 4.093 1.039 RESID 94 (S): 0.064 -0.011 -1.425 -1.397 0.106 0.208 RESID 95 (K): 0.172 0.057 -0.895 -0.792 -0.276 -0.056 RESID 96 (Y): 2.201 -0.026 0.033 2.120 0.538 0.249 RESID 97 (I): -2.052 -0.040 -1.062 0.448 -0.211 -0.600 RESID 98 (D): -0.071 -0.097 -0.766 0.192 0.555 -0.169 DATA CS_STAT_INFO N RMS: 3.989 ppm Count: 72 Average Difference: -1.139 +/- 3.850 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 78 Average Difference: -0.011 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 71 Average Difference: -0.242 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 71 Average Difference: -0.262 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 60 Average Difference: -0.091 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 72 Average Difference: -0.132 +/- 0.610 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.144 0.186 RESID 17 (E): N 119.126 119.126 119.876 -0.750 RESID 17 (E): HA 4.329 4.329 4.258 0.071 RESID 17 (E): H 8.422 8.422 9.125 -0.703 RESID 18 (Q): N 120.450 120.450 117.923 2.527 RESID 18 (Q): HA 4.081 4.081 4.164 -0.083 RESID 18 (Q): H 8.729 8.729 8.813 -0.084 RESID 19 (W): N 121.902 121.902 121.609 0.293 RESID 19 (W): HA 4.125 4.125 4.362 -0.237 RESID 19 (W): C 179.400 179.400 176.477 2.923 RESID 19 (W): CA 62.361 62.361 60.529 1.831 RESID 19 (W): CB 29.938 29.938 29.322 0.616 RESID 19 (W): H 8.561 8.561 7.555 1.006 RESID 20 (A): N 122.759 122.759 121.351 1.408 RESID 20 (A): HA 3.815 3.815 3.680 0.135 RESID 20 (A): C 180.433 180.433 179.348 1.085 RESID 20 (A): CA 55.619 55.619 54.556 1.062 RESID 20 (A): CB 18.474 18.474 18.439 0.035 RESID 20 (A): H 8.828 8.828 7.358 1.470 RESID 21 (M): N 117.474 117.474 115.995 1.479 RESID 21 (M): HA 4.479 4.479 4.024 0.455 RESID 21 (M): C 178.744 178.744 178.549 0.195 RESID 21 (M): CA 56.778 56.778 57.987 -1.209 RESID 21 (M): CB 29.956 29.956 31.694 -1.738 RESID 21 (M): H 8.702 8.702 8.115 0.587 RESID 22 (Q): N 119.738 119.738 118.809 0.929 RESID 22 (Q): HA 4.025 4.025 3.847 0.178 RESID 22 (Q): C 180.104 180.104 178.297 1.807 RESID 22 (Q): CA 58.872 58.872 59.258 -0.386 RESID 22 (Q): CB 27.880 27.880 27.929 -0.049 RESID 22 (Q): H 8.531 8.531 7.479 1.052 RESID 23 (T): N 117.049 117.049 115.740 1.309 RESID 23 (T): HA 3.715 3.715 3.889 -0.174 RESID 23 (T): C 177.477 177.477 176.183 1.294 RESID 23 (T): CA 66.380 66.380 65.778 0.602 RESID 23 (T): CB 67.579 67.579 68.238 -0.659 RESID 23 (T): H 7.752 7.752 7.616 0.136 RESID 24 (L): N 125.735 125.735 122.065 3.670 RESID 24 (L): HA 3.731 3.731 3.853 -0.122 RESID 24 (L): C 178.544 178.544 179.220 -0.676 RESID 24 (L): CA 58.882 58.882 58.072 0.810 RESID 24 (L): CB 41.550 41.550 41.905 -0.355 RESID 24 (L): H 7.886 7.886 7.360 0.526 RESID 25 (M): N 118.622 118.622 116.662 1.960 RESID 25 (M): HA 4.717 4.717 4.500 0.217 RESID 25 (M): C 181.465 181.465 178.124 3.341 RESID 25 (M): CA 55.604 55.604 58.116 -2.512 RESID 25 (M): CB 32.071 32.071 32.701 -0.630 RESID 25 (M): H 8.619 8.619 8.349 0.270 RESID 26 (G): N 110.755 110.755 107.838 2.917 RESID 26 (G): C 174.662 174.662 175.524 -0.862 RESID 26 (G): CA 46.788 46.788 45.935 0.853 RESID 26 (G): H 8.953 8.953 8.237 0.716 RESID 27 (S): N 109.977 109.977 115.448 -5.471 RESID 27 (S): HA 4.422 4.422 4.232 0.190 RESID 27 (S): C 175.612 175.612 175.736 -0.124 RESID 27 (S): CA 58.309 58.309 58.850 -0.541 RESID 27 (S): CB 64.423 64.423 63.505 0.918 RESID 27 (S): H 7.335 7.335 7.630 -0.295 RESID 28 (G): N 110.105 110.105 108.901 1.204 RESID 28 (G): C 174.029 174.029 174.993 -0.964 RESID 28 (G): CA 45.371 45.371 45.279 0.092 RESID 28 (G): H 7.536 7.536 7.732 -0.196 RESID 29 (V): N 121.444 121.444 121.315 0.129 RESID 29 (V): HA 4.720 4.720 3.784 0.936 RESID 29 (V): C 177.149 177.149 175.633 1.516 RESID 29 (V): CA 66.474 66.474 65.337 1.137 RESID 29 (V): CB 32.694 32.694 32.311 0.383 RESID 29 (V): H 7.738 7.738 7.501 0.237 RESID 30 (L): N 115.594 115.594 116.706 -1.112 RESID 30 (L): HA 5.349 5.349 4.762 0.587 RESID 30 (L): C 174.427 174.427 175.145 -0.718 RESID 30 (L): CA 52.231 52.231 53.094 -0.863 RESID 30 (L): CB 43.525 43.525 44.681 -1.156 RESID 30 (L): H 7.090 7.090 7.227 -0.137 RESID 31 (A): N 122.020 122.020 121.481 0.539 RESID 31 (A): HA 4.539 4.539 4.613 -0.074 RESID 31 (A): C 175.130 175.130 176.069 -0.939 RESID 31 (A): CA 50.963 50.963 50.836 0.127 RESID 31 (A): CB 22.314 22.314 21.291 1.023 RESID 31 (A): H 8.981 8.981 8.491 0.490 RESID 32 (R): N 118.606 118.606 123.381 -4.775 RESID 32 (R): HA 5.342 5.342 4.557 0.785 RESID 32 (R): C 178.051 178.051 175.599 2.452 RESID 32 (R): CA 54.543 54.543 54.999 -0.456 RESID 32 (R): CB 31.485 31.485 30.899 0.586 RESID 32 (R): H 8.223 8.223 8.466 -0.243 RESID 33 (C): N 125.750 125.750 122.926 2.824 RESID 33 (C): HA 4.117 4.117 4.566 -0.449 RESID 33 (C): C 175.978 175.978 176.392 -0.414 RESID 33 (C): CA 60.620 60.620 58.878 1.742 RESID 33 (C): CB 27.213 27.213 27.991 -0.778 RESID 33 (C): H 8.314 8.314 8.428 -0.114 RESID 34 (R): N 128.053 128.053 127.040 1.013 RESID 34 (R): HA 3.926 3.926 4.162 -0.236 RESID 34 (R): C 176.565 176.565 176.103 0.462 RESID 34 (R): CA 58.719 58.719 58.541 0.178 RESID 34 (R): CB 30.159 30.159 29.849 0.309 RESID 34 (R): H 8.578 8.578 8.977 -0.399 RESID 35 (I): N 122.502 122.502 117.662 4.840 RESID 35 (I): HA 3.843 3.843 4.065 -0.222 RESID 35 (I): C 176.028 176.028 174.976 1.052 RESID 35 (I): CA 62.035 62.035 61.409 0.626 RESID 35 (I): CB 39.125 39.125 39.033 0.092 RESID 35 (I): H 8.932 8.932 8.008 0.924 RESID 36 (H): N 121.974 121.974 114.633 7.341 RESID 36 (H): HA 4.569 4.569 4.861 -0.292 RESID 36 (H): CB 31.187 31.187 31.678 -0.491 RESID 36 (H): H 8.078 8.078 7.158 0.920 RESID 37 (N): N 119.433 119.433 120.948 -1.515 RESID 37 (N): HA 4.399 4.399 4.601 -0.202 RESID 37 (N): C 173.906 173.906 175.192 -1.286 RESID 37 (N): CA 56.407 56.407 54.111 2.296 RESID 37 (N): CB 39.331 39.331 39.089 0.242 RESID 37 (N): H 8.386 8.386 8.666 -0.280 RESID 38 (D): N 112.673 112.673 118.129 -5.456 RESID 38 (D): HA 4.385 4.385 4.642 -0.257 RESID 38 (D): C 175.841 175.841 174.733 1.108 RESID 38 (D): CA 53.983 53.983 53.929 0.054 RESID 38 (D): CB 40.263 40.263 39.886 0.377 RESID 38 (D): H 8.880 8.880 8.352 0.528 RESID 39 (V): N 124.385 124.385 120.777 3.608 RESID 39 (V): HA 3.944 3.944 4.048 -0.104 RESID 39 (V): C 173.731 173.731 174.119 -0.388 RESID 39 (V): CA 63.514 63.514 61.443 2.071 RESID 39 (V): CB 32.408 32.408 34.432 -2.024 RESID 39 (V): H 8.253 8.253 7.265 0.988 RESID 40 (I): N 128.130 128.130 126.859 1.271 RESID 40 (I): HA 4.222 4.222 4.591 -0.369 RESID 40 (I): C 174.090 174.090 175.030 -0.940 RESID 40 (I): CA 60.635 60.635 59.347 1.288 RESID 40 (I): CB 38.281 38.281 40.263 -1.982 RESID 40 (I): H 7.836 7.836 7.403 0.433 RESID 41 (L): N 124.924 124.924 124.969 -0.045 RESID 41 (L): HA 4.884 4.884 4.553 0.331 RESID 41 (L): C 175.989 175.989 175.396 0.593 RESID 41 (L): CA 52.654 52.654 53.106 -0.452 RESID 41 (L): CB 45.122 45.122 44.396 0.726 RESID 41 (L): H 8.836 8.836 8.330 0.506 RESID 42 (D): N 119.247 119.247 120.783 -1.536 RESID 42 (D): HA 4.858 4.858 4.686 0.172 RESID 42 (D): C 176.128 176.128 176.710 -0.582 RESID 42 (D): CA 53.328 53.328 53.648 -0.320 RESID 42 (D): CB 41.408 41.408 41.709 -0.301 RESID 42 (D): H 8.725 8.725 8.510 0.215 RESID 43 (S): N 123.344 123.344 123.114 0.230 RESID 43 (S): HA 4.178 4.178 4.213 -0.035 RESID 43 (S): C 176.291 176.291 175.544 0.747 RESID 43 (S): CA 60.431 60.431 60.501 -0.070 RESID 43 (S): CB 64.943 64.943 63.785 1.159 RESID 43 (S): H 8.462 8.462 8.284 0.178 RESID 44 (G): N 112.184 112.184 107.481 4.703 RESID 44 (G): C 174.525 174.525 173.906 0.619 RESID 44 (G): CA 45.368 45.368 44.836 0.532 RESID 44 (G): H 9.230 9.230 8.310 0.920 RESID 45 (N): N 119.774 119.774 118.319 1.455 RESID 45 (N): HA 4.681 4.681 4.979 -0.298 RESID 45 (N): C 174.866 174.866 173.600 1.266 RESID 45 (N): CA 52.807 52.807 52.187 0.620 RESID 45 (N): CB 39.241 39.241 40.668 -1.427 RESID 45 (N): H 8.486 8.486 8.233 0.253 RESID 46 (D): N 120.223 120.223 121.041 -0.818 RESID 46 (D): HA 4.367 4.367 4.605 -0.238 RESID 46 (D): C 177.272 177.272 176.833 0.439 RESID 46 (D): CA 54.869 54.869 55.009 -0.140 RESID 46 (D): CB 42.461 42.461 40.963 1.498 RESID 46 (D): H 8.387 8.387 8.525 -0.138 RESID 47 (A): N 126.587 126.587 129.807 -3.220 RESID 47 (A): HA 3.741 3.741 4.278 -0.537 RESID 47 (A): C 177.980 177.980 179.305 -1.325 RESID 47 (A): CA 53.866 53.866 54.314 -0.448 RESID 47 (A): CB 16.554 16.554 19.246 -2.692 RESID 47 (A): H 8.747 8.747 8.634 0.113 RESID 48 (S): N 115.463 115.463 114.468 0.995 RESID 48 (S): HA 4.203 4.203 4.403 -0.200 RESID 48 (S): CA 61.994 61.994 61.537 0.457 RESID 48 (S): H 8.973 8.973 8.603 0.370 RESID 49 (S): C 176.587 176.587 176.270 0.317 RESID 49 (S): CA 62.279 62.279 61.520 0.759 RESID 50 (A): N 125.775 125.775 124.868 0.907 RESID 50 (A): HA 4.076 4.076 4.250 -0.174 RESID 50 (A): C 179.125 179.125 180.277 -1.152 RESID 50 (A): CA 54.822 54.822 54.741 0.081 RESID 50 (A): CB 18.834 18.834 18.136 0.698 RESID 50 (A): H 7.620 7.620 7.667 -0.047 RESID 51 (Y): N 117.562 117.562 119.125 -1.563 RESID 51 (Y): HA 4.275 4.275 4.083 0.192 RESID 51 (Y): C 179.622 179.622 177.825 1.797 RESID 51 (Y): CA 60.966 60.966 62.333 -1.367 RESID 51 (Y): CB 36.803 36.803 38.104 -1.301 RESID 51 (Y): H 7.397 7.397 8.273 -0.876 RESID 52 (K): N 121.441 121.441 121.243 0.198 RESID 52 (K): HA 4.103 4.103 4.066 0.037 RESID 52 (K): C 179.041 179.041 179.017 0.024 RESID 52 (K): CA 59.827 59.827 59.780 0.047 RESID 52 (K): H 8.332 8.332 8.550 -0.218 RESID 53 (L): N 122.286 122.286 119.556 2.730 RESID 53 (L): HA 4.376 4.376 4.221 0.155 RESID 53 (L): C 178.373 178.373 178.895 -0.522 RESID 53 (L): CA 57.863 57.863 57.672 0.191 RESID 53 (L): CB 41.288 41.288 41.197 0.091 RESID 53 (L): H 7.671 7.671 8.262 -0.591 RESID 54 (G): N 127.824 127.824 107.282 20.542 RESID 54 (G): C 174.865 174.865 175.811 -0.946 RESID 54 (G): CA 47.971 47.971 47.594 0.377 RESID 54 (G): H 9.020 9.020 8.700 0.320 RESID 55 (T): N 117.961 117.961 116.982 0.979 RESID 55 (T): HA 4.445 4.445 4.116 0.329 RESID 55 (T): C 175.188 175.188 176.467 -1.279 RESID 55 (T): CA 67.593 67.593 66.507 1.086 RESID 55 (T): H 8.123 8.123 8.536 -0.413 RESID 56 (Y): N 122.294 122.294 124.113 -1.819 RESID 56 (Y): HA 4.346 4.346 4.407 -0.061 RESID 56 (Y): C 177.909 177.909 177.280 0.629 RESID 56 (Y): CA 61.147 61.147 61.538 -0.391 RESID 56 (Y): CB 37.981 37.981 38.462 -0.482 RESID 56 (Y): H 7.697 7.697 8.089 -0.392 RESID 57 (L): N 118.703 118.703 119.358 -0.655 RESID 57 (L): HA 3.914 3.914 3.728 0.186 RESID 57 (L): C 180.087 180.087 179.140 0.947 RESID 57 (L): CA 57.780 57.780 57.869 -0.089 RESID 57 (L): CB 42.026 42.026 42.004 0.022 RESID 57 (L): H 8.909 8.909 7.900 1.009 RESID 58 (Y): N 120.667 120.667 116.086 4.581 RESID 58 (Y): HA 4.209 4.209 4.356 -0.147 RESID 58 (Y): C 177.511 177.511 176.552 0.959 RESID 58 (Y): CA 61.641 61.641 60.094 1.547 RESID 58 (Y): H 8.971 8.971 8.227 0.744 RESID 59 (Q): N 119.344 119.344 115.514 3.830 RESID 59 (Q): HA 4.668 4.668 4.536 0.132 RESID 59 (Q): C 179.270 179.270 174.939 4.331 RESID 59 (Q): H 8.378 8.378 7.789 0.589 RESID 67 (F): HA 4.852 4.852 4.146 0.706 RESID 67 (F): C 175.889 175.889 176.231 -0.342 RESID 67 (F): CA 55.576 55.576 60.304 -4.729 RESID 67 (F): CB 42.444 42.444 38.917 3.527 RESID 68 (N): N 120.775 120.775 118.314 2.461 RESID 68 (N): C 175.338 175.338 174.858 0.480 RESID 68 (N): CA 55.092 55.092 53.711 1.381 RESID 68 (N): CB 40.006 40.006 38.581 1.425 RESID 68 (N): H 9.560 9.560 8.039 1.521 RESID 69 (T): N 127.914 127.914 117.271 10.643 RESID 69 (T): HA 4.732 4.732 4.500 0.232 RESID 69 (T): C 173.530 173.530 175.333 -1.803 RESID 69 (T): CA 58.877 58.877 60.389 -1.512 RESID 69 (T): CB 73.620 73.620 70.904 2.716 RESID 69 (T): H 7.237 7.237 8.473 -1.236 RESID 70 (L): N 122.013 122.013 127.426 -5.413 RESID 70 (L): HA 3.005 3.005 4.286 -1.281 RESID 70 (L): C 178.252 178.252 178.231 0.021 RESID 70 (L): CA 56.721 56.721 56.997 -0.276 RESID 70 (L): CB 41.199 41.199 41.296 -0.097 RESID 70 (L): H 8.614 8.614 8.842 -0.228 RESID 71 (T): N 114.041 114.041 115.254 -1.213 RESID 71 (T): HA 3.620 3.620 3.944 -0.324 RESID 71 (T): C 175.400 175.400 176.559 -1.159 RESID 71 (T): CA 66.405 66.405 66.621 -0.216 RESID 71 (T): CB 68.517 68.517 68.285 0.232 RESID 71 (T): H 7.694 7.694 7.942 -0.248 RESID 72 (E): N 120.141 120.141 120.646 -0.505 RESID 72 (E): HA 3.997 3.997 4.054 -0.057 RESID 72 (E): C 178.982 178.982 178.133 0.849 RESID 72 (E): CA 59.250 59.250 59.379 -0.129 RESID 72 (E): CB 30.907 30.907 29.374 1.533 RESID 72 (E): H 7.514 7.514 7.642 -0.128 RESID 73 (A): N 123.400 123.400 122.915 0.485 RESID 73 (A): HA 2.167 2.167 3.598 -1.431 RESID 73 (A): C 178.959 178.959 179.118 -0.159 RESID 73 (A): CA 54.323 54.323 54.370 -0.047 RESID 73 (A): CB 17.561 17.561 18.080 -0.519 RESID 73 (A): H 6.788 6.788 7.681 -0.893 RESID 74 (R): N 116.272 116.272 118.173 -1.901 RESID 74 (R): HA 3.887 3.887 4.102 -0.215 RESID 74 (R): C 179.230 179.230 178.396 0.834 RESID 74 (R): CA 60.442 60.442 59.534 0.908 RESID 74 (R): CB 29.878 29.878 29.971 -0.093 RESID 74 (R): H 8.145 8.145 8.634 -0.489 RESID 75 (D): N 120.487 120.487 119.935 0.552 RESID 75 (D): HA 4.446 4.446 4.521 -0.075 RESID 75 (D): C 178.040 178.040 178.016 0.024 RESID 75 (D): CA 57.166 57.166 56.812 0.354 RESID 75 (D): CB 39.687 39.687 40.355 -0.668 RESID 75 (D): H 8.594 8.594 8.417 0.177 RESID 76 (A): N 122.773 122.773 123.255 -0.482 RESID 76 (A): HA 4.345 4.345 4.099 0.246 RESID 76 (A): C 181.221 181.221 179.616 1.605 RESID 76 (A): CA 55.245 55.245 55.267 -0.022 RESID 76 (A): CB 18.316 18.316 18.192 0.124 RESID 76 (A): H 7.668 7.668 7.789 -0.121 RESID 77 (I): N 120.254 120.254 114.409 5.845 RESID 77 (I): HA 3.632 3.632 3.922 -0.290 RESID 77 (I): C 176.567 176.567 177.409 -0.842 RESID 77 (I): CA 66.365 66.365 63.780 2.585 RESID 77 (I): CB 37.947 37.947 36.984 0.963 RESID 77 (I): H 7.724 7.724 8.209 -0.485 RESID 78 (K): N 122.773 122.773 121.678 1.095 RESID 78 (K): HA 4.265 4.265 4.056 0.209 RESID 78 (K): C 178.382 178.382 178.914 -0.532 RESID 78 (K): CA 60.442 60.442 58.763 1.679 RESID 78 (K): CB 33.021 33.021 31.662 1.359 RESID 78 (K): H 8.465 8.465 7.980 0.485 RESID 79 (D): N 118.165 118.165 120.483 -2.318 RESID 79 (D): HA 4.353 4.353 4.457 -0.104 RESID 79 (D): C 179.289 179.289 177.979 1.310 RESID 79 (D): CA 57.245 57.245 57.150 0.095 RESID 79 (D): H 8.541 8.541 8.325 0.216 RESID 80 (A): N 122.362 122.362 122.562 -0.200 RESID 80 (A): HA 4.340 4.340 3.912 0.428 RESID 80 (A): C 179.265 179.265 179.985 -0.720 RESID 80 (A): CA 54.979 54.979 55.104 -0.125 RESID 80 (A): CB 18.254 18.254 18.529 -0.275 RESID 80 (A): H 7.727 7.727 8.103 -0.376 RESID 81 (Y): N 118.882 118.882 117.912 0.970 RESID 81 (Y): HA 4.115 4.115 4.229 -0.114 RESID 81 (Y): C 178.146 178.146 178.366 -0.220 RESID 81 (Y): CA 61.635 61.635 61.012 0.623 RESID 81 (Y): CB 38.115 38.115 38.151 -0.036 RESID 81 (Y): H 9.037 9.037 9.077 -0.040 RESID 82 (E): N 116.630 116.630 118.643 -2.013 RESID 82 (E): HA 3.816 3.816 4.128 -0.312 RESID 82 (E): C 178.664 178.664 178.287 0.377 RESID 82 (E): CA 59.304 59.304 58.536 0.768 RESID 82 (E): CB 28.848 28.848 29.403 -0.555 RESID 82 (E): H 8.854 8.854 7.904 0.950 RESID 83 (S): N 114.004 114.004 114.261 -0.257 RESID 83 (S): HA 4.164 4.164 4.165 -0.001 RESID 83 (S): C 174.387 174.387 176.172 -1.785 RESID 83 (S): CA 61.038 61.038 60.557 0.481 RESID 83 (S): CB 63.152 63.152 63.353 -0.201 RESID 83 (S): H 7.573 7.573 7.752 -0.179 RESID 84 (Y): N 117.323 117.323 117.991 -0.668 RESID 84 (Y): HA 4.595 4.595 4.733 -0.138 RESID 84 (Y): C 174.434 174.434 175.330 -0.896 RESID 84 (Y): CA 58.871 58.871 55.991 2.880 RESID 84 (Y): CB 41.746 41.746 37.867 3.879 RESID 84 (Y): H 7.319 7.319 8.092 -0.773 RESID 85 (C): N 118.762 118.762 119.687 -0.925 RESID 85 (C): HA 3.940 3.940 4.088 -0.148 RESID 85 (C): C 176.178 176.178 176.252 -0.074 RESID 85 (C): CA 58.817 58.817 61.812 -2.995 RESID 85 (C): CB 26.042 26.042 28.314 -2.272 RESID 85 (C): H 7.670 7.670 7.963 -0.293 RESID 86 (G): N 113.730 113.730 115.419 -1.689 RESID 86 (G): C 174.587 174.587 174.128 0.459 RESID 86 (G): CA 45.214 45.214 45.186 0.028 RESID 86 (G): H 10.799 10.799 8.872 1.927 RESID 87 (I): N 122.743 122.743 122.731 0.012 RESID 87 (I): HA 4.291 4.291 4.270 0.021 RESID 87 (I): C 174.340 174.340 174.287 0.053 RESID 87 (I): CA 60.968 60.968 60.631 0.337 RESID 87 (I): CB 35.512 35.512 38.046 -2.534 RESID 87 (I): H 8.023 8.023 7.943 0.080 RESID 88 (D): N 125.059 125.059 125.205 -0.146 RESID 88 (D): HA 4.750 4.750 4.951 -0.201 RESID 88 (D): C 175.895 175.895 174.690 1.205 RESID 88 (D): CA 54.319 54.319 53.992 0.327 RESID 88 (D): CB 41.692 41.692 42.820 -1.128 RESID 88 (D): H 8.127 8.127 8.765 -0.638 RESID 89 (D): N 117.971 117.971 118.411 -0.440 RESID 89 (D): HA 4.822 4.822 4.677 0.145 RESID 89 (D): C 174.069 174.069 174.121 -0.052 RESID 89 (D): CA 52.369 52.369 53.312 -0.943 RESID 89 (D): CB 43.625 43.625 44.207 -0.582 RESID 89 (D): H 7.617 7.617 7.793 -0.176 RESID 90 (C): N 126.238 126.238 121.731 4.507 RESID 90 (C): C 175.636 175.636 174.307 1.329 RESID 90 (C): CA 56.215 56.215 55.233 0.982 RESID 90 (C): H 8.936 8.936 8.494 0.442 RESID 91 (P): HA 4.460 4.460 4.315 0.145 RESID 91 (P): C 178.629 178.629 178.040 0.589 RESID 91 (P): CA 64.614 64.614 64.831 -0.217 RESID 91 (P): CB 32.208 32.208 32.088 0.120 RESID 92 (Q): N 119.363 119.363 118.195 1.168 RESID 92 (Q): HA 4.060 4.060 4.022 0.038 RESID 92 (Q): C 178.181 178.181 177.629 0.552 RESID 92 (Q): CA 57.837 57.837 58.772 -0.935 RESID 92 (Q): CB 28.252 28.252 28.476 -0.224 RESID 92 (Q): H 8.253 8.253 8.373 -0.120 RESID 93 (C): N 124.725 124.725 115.839 8.886 RESID 93 (C): HA 4.269 4.269 4.145 0.124 RESID 93 (C): C 177.180 177.180 176.175 1.005 RESID 93 (C): CA 64.366 64.366 61.423 2.943 RESID 93 (C): CB 30.379 30.379 26.167 4.212 RESID 93 (C): H 8.581 8.581 7.720 0.861 RESID 94 (S): N 113.467 113.467 112.622 0.845 RESID 94 (S): HA 4.277 4.277 4.328 -0.051 RESID 94 (S): C 174.481 174.481 175.733 -1.252 RESID 94 (S): CA 59.432 59.432 60.563 -1.131 RESID 94 (S): CB 63.217 63.217 63.537 -0.320 RESID 94 (S): H 7.753 7.753 7.619 0.134 RESID 95 (K): N 121.369 121.369 120.624 0.745 RESID 95 (K): HA 4.211 4.211 4.220 -0.009 RESID 95 (K): C 176.237 176.237 177.807 -1.570 RESID 95 (K): CA 56.622 56.622 57.307 -0.685 RESID 95 (K): CB 32.756 32.756 32.828 -0.072 RESID 95 (K): H 7.520 7.520 7.643 -0.123 RESID 96 (Y): N 121.000 121.000 119.397 1.603 RESID 96 (Y): HA 4.559 4.559 4.473 0.086 RESID 96 (Y): C 175.577 175.577 176.183 -0.606 RESID 96 (Y): CA 58.039 58.039 57.568 0.471 RESID 96 (Y): CB 38.694 38.694 37.374 1.320 RESID 96 (Y): H 8.005 8.005 8.093 -0.088 RESID 97 (I): N 123.003 123.003 125.174 -2.171 RESID 97 (I): HA 4.120 4.120 4.167 -0.047 RESID 97 (I): C 175.194 175.194 175.925 -0.731 RESID 97 (I): CA 60.929 60.929 60.870 0.059 RESID 97 (I): CB 39.044 39.044 39.196 -0.152 RESID 97 (I): H 7.832 7.832 8.194 -0.362 RESID 98 (D): N 125.070 125.070 125.189 -0.119 RESID 98 (D): HA 4.627 4.627 4.696 -0.069 RESID 98 (D): C 174.976 174.976 175.613 -0.637 RESID 98 (D): CA 54.184 54.184 53.520 0.664 RESID 98 (D): CB 41.502 41.502 41.179 0.323 RESID 98 (D): H 8.245 8.245 8.398 -0.153 N HA C CA CB H RESID 17 (E): -0.750 0.071 ----- ----- ----- -0.703 RESID 18 (Q): 2.527 -0.083 ----- ----- ----- -0.084 RESID 19 (W): 0.293 -0.237 2.923 1.831 0.616 1.006 RESID 20 (A): 1.408 0.135 1.085 1.062 0.035 1.470 RESID 21 (M): 1.479 0.455 0.195 -1.209 -1.738 0.587 RESID 22 (Q): 0.929 0.178 1.807 -0.386 -0.049 1.052 RESID 23 (T): 1.309 -0.174 1.294 0.602 -0.659 0.136 RESID 24 (L): 3.670 -0.122 -0.676 0.810 -0.355 0.526 RESID 25 (M): 1.960 0.217 3.341 -2.512 -0.630 0.270 RESID 26 (G): 2.917 ----- -0.862 0.853 ----- 0.716 RESID 27 (S): -5.471 0.190 -0.124 -0.541 0.918 -0.295 RESID 28 (G): 1.204 ----- -0.964 0.092 ----- -0.196 RESID 29 (V): 0.129 0.936 1.516 1.137 0.383 0.237 RESID 30 (L): -1.112 0.587 -0.718 -0.863 -1.156 -0.137 RESID 31 (A): 0.539 -0.074 -0.939 0.127 1.023 0.490 RESID 32 (R): -4.775 0.785 2.452 -0.456 0.586 -0.243 RESID 33 (C): 2.824 -0.449 -0.414 1.742 -0.778 -0.114 RESID 34 (R): 1.013 -0.236 0.462 0.178 0.309 -0.399 RESID 35 (I): 4.840 -0.222 1.052 0.626 0.092 0.924 RESID 36 (H): 7.341 -0.292 ----- ----- -0.491 0.920 RESID 37 (N): -1.515 -0.202 -1.286 2.296 0.242 -0.280 RESID 38 (D): -5.456 -0.257 1.108 0.054 0.377 0.528 RESID 39 (V): 3.608 -0.104 -0.388 2.071 -2.024 0.988 RESID 40 (I): 1.271 -0.369 -0.940 1.288 -1.982 0.433 RESID 41 (L): -0.045 0.331 0.593 -0.452 0.726 0.506 RESID 42 (D): -1.536 0.172 -0.582 -0.320 -0.301 0.215 RESID 43 (S): 0.230 -0.035 0.747 -0.070 1.159 0.178 RESID 44 (G): 4.703 ----- 0.619 0.532 ----- 0.920 RESID 45 (N): 1.455 -0.298 1.266 0.620 -1.427 0.253 RESID 46 (D): -0.818 -0.238 0.439 -0.140 1.498 -0.138 RESID 47 (A): -3.220 -0.537 -1.325 -0.448 -2.692 0.113 RESID 48 (S): 0.995 -0.200 ----- 0.457 ----- 0.370 RESID 49 (S): ----- ----- 0.317 0.759 ----- ----- RESID 50 (A): 0.907 -0.174 -1.152 0.081 0.698 -0.047 RESID 51 (Y): -1.563 0.192 1.797 -1.367 -1.301 -0.876 RESID 52 (K): 0.198 0.037 0.024 0.047 ----- -0.218 RESID 53 (L): 2.730 0.155 -0.522 0.191 0.091 -0.591 RESID 54 (G): 20.542 ----- -0.946 0.377 ----- 0.320 RESID 55 (T): 0.979 0.329 -1.279 1.086 ----- -0.413 RESID 56 (Y): -1.819 -0.061 0.629 -0.391 -0.482 -0.392 RESID 57 (L): -0.655 0.186 0.947 -0.089 0.022 1.009 RESID 58 (Y): 4.581 -0.147 0.959 1.547 ----- 0.744 RESID 59 (Q): 3.830 0.132 4.331 ----- ----- 0.589 RESID 67 (F): ----- 0.706 -0.342 -4.729 3.527 ----- RESID 68 (N): 2.461 ----- 0.480 1.381 1.425 1.521 RESID 69 (T): 10.643 0.232 -1.803 -1.512 2.716 -1.236 RESID 70 (L): -5.413 -1.281 0.021 -0.276 -0.097 -0.228 RESID 71 (T): -1.213 -0.324 -1.159 -0.216 0.232 -0.248 RESID 72 (E): -0.505 -0.057 0.849 -0.129 1.533 -0.128 RESID 73 (A): 0.485 -1.431 -0.159 -0.047 -0.519 -0.893 RESID 74 (R): -1.901 -0.215 0.834 0.908 -0.093 -0.489 RESID 75 (D): 0.552 -0.075 0.024 0.354 -0.668 0.177 RESID 76 (A): -0.482 0.246 1.605 -0.022 0.124 -0.121 RESID 77 (I): 5.845 -0.290 -0.842 2.585 0.963 -0.485 RESID 78 (K): 1.095 0.209 -0.532 1.679 1.359 0.485 RESID 79 (D): -2.318 -0.104 1.310 0.095 ----- 0.216 RESID 80 (A): -0.200 0.428 -0.720 -0.125 -0.275 -0.376 RESID 81 (Y): 0.970 -0.114 -0.220 0.623 -0.036 -0.040 RESID 82 (E): -2.013 -0.312 0.377 0.768 -0.555 0.950 RESID 83 (S): -0.257 -0.001 -1.785 0.481 -0.201 -0.179 RESID 84 (Y): -0.668 -0.138 -0.896 2.880 3.879 -0.773 RESID 85 (C): -0.925 -0.148 -0.074 -2.995 -2.272 -0.293 RESID 86 (G): -1.689 ----- 0.459 0.028 ----- 1.927 RESID 87 (I): 0.012 0.021 0.053 0.337 -2.534 0.080 RESID 88 (D): -0.146 -0.201 1.205 0.327 -1.128 -0.638 RESID 89 (D): -0.440 0.145 -0.052 -0.943 -0.582 -0.176 RESID 90 (C): 4.507 ----- 1.329 0.982 ----- 0.442 RESID 91 (P): ----- 0.145 0.589 -0.217 0.120 ----- RESID 92 (Q): 1.168 0.038 0.552 -0.935 -0.224 -0.120 RESID 93 (C): 8.886 0.124 1.005 2.943 4.212 0.861 RESID 94 (S): 0.845 -0.051 -1.252 -1.131 -0.320 0.134 RESID 95 (K): 0.745 -0.009 -1.570 -0.685 -0.072 -0.123 RESID 96 (Y): 1.603 0.086 -0.606 0.471 1.320 -0.088 RESID 97 (I): -2.171 -0.047 -0.731 0.059 -0.152 -0.362 RESID 98 (D): -0.119 -0.069 -0.637 0.664 0.323 -0.153 DATA CS_STAT_INFO N RMS: 3.827 ppm Count: 72 Average Difference: -0.987 +/- 3.723 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 78 Average Difference: -0.011 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 71 Average Difference: -0.199 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 71 Average Difference: -0.209 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 60 Average Difference: -0.079 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 72 Average Difference: -0.139 +/- 0.606 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.040 0.290 RESID 17 (E): N 119.126 119.126 119.369 -0.243 RESID 17 (E): HA 4.329 4.329 4.195 0.134 RESID 17 (E): H 8.422 8.422 8.600 -0.178 RESID 18 (Q): N 120.450 120.450 118.403 2.047 RESID 18 (Q): HA 4.081 4.081 4.132 -0.051 RESID 18 (Q): H 8.729 8.729 7.693 1.036 RESID 19 (W): N 121.902 121.902 121.164 0.738 RESID 19 (W): HA 4.125 4.125 4.313 -0.188 RESID 19 (W): C 179.400 179.400 178.524 0.876 RESID 19 (W): CA 62.361 62.361 60.837 1.524 RESID 19 (W): CB 29.938 29.938 29.207 0.731 RESID 19 (W): H 8.561 8.561 7.738 0.823 RESID 20 (A): N 122.759 122.759 122.873 -0.114 RESID 20 (A): HA 3.815 3.815 3.696 0.119 RESID 20 (A): C 180.433 180.433 178.993 1.440 RESID 20 (A): CA 55.619 55.619 54.803 0.816 RESID 20 (A): CB 18.474 18.474 18.241 0.233 RESID 20 (A): H 8.828 8.828 7.787 1.041 RESID 21 (M): N 117.474 117.474 116.464 1.010 RESID 21 (M): HA 4.479 4.479 4.115 0.364 RESID 21 (M): C 178.744 178.744 177.844 0.900 RESID 21 (M): CA 56.778 56.778 58.112 -1.334 RESID 21 (M): CB 29.956 29.956 32.161 -2.205 RESID 21 (M): H 8.702 8.702 8.403 0.299 RESID 22 (Q): N 119.738 119.738 120.654 -0.916 RESID 22 (Q): HA 4.025 4.025 3.910 0.115 RESID 22 (Q): C 180.104 180.104 177.933 2.171 RESID 22 (Q): CA 58.872 58.872 59.906 -1.034 RESID 22 (Q): CB 27.880 27.880 27.845 0.035 RESID 22 (Q): H 8.531 8.531 7.984 0.547 RESID 23 (T): N 117.049 117.049 115.199 1.850 RESID 23 (T): HA 3.715 3.715 3.961 -0.246 RESID 23 (T): C 177.477 177.477 176.657 0.820 RESID 23 (T): CA 66.380 66.380 64.893 1.487 RESID 23 (T): CB 67.579 67.579 68.185 -0.606 RESID 23 (T): H 7.752 7.752 7.758 -0.006 RESID 24 (L): N 125.735 125.735 121.312 4.423 RESID 24 (L): HA 3.731 3.731 3.874 -0.143 RESID 24 (L): C 178.544 178.544 179.572 -1.028 RESID 24 (L): CA 58.882 58.882 58.262 0.620 RESID 24 (L): CB 41.550 41.550 41.802 -0.252 RESID 24 (L): H 7.886 7.886 7.314 0.572 RESID 25 (M): N 118.622 118.622 116.767 1.855 RESID 25 (M): HA 4.717 4.717 4.555 0.162 RESID 25 (M): C 181.465 181.465 178.290 3.175 RESID 25 (M): CA 55.604 55.604 58.120 -2.516 RESID 25 (M): CB 32.071 32.071 32.890 -0.819 RESID 25 (M): H 8.619 8.619 8.554 0.065 RESID 26 (G): N 110.755 110.755 107.818 2.937 RESID 26 (G): C 174.662 174.662 175.772 -1.110 RESID 26 (G): CA 46.788 46.788 46.019 0.769 RESID 26 (G): H 8.953 8.953 8.413 0.540 RESID 27 (S): N 109.977 109.977 116.434 -6.457 RESID 27 (S): HA 4.422 4.422 4.240 0.182 RESID 27 (S): C 175.612 175.612 175.559 0.053 RESID 27 (S): CA 58.309 58.309 59.284 -0.975 RESID 27 (S): CB 64.423 64.423 63.065 1.358 RESID 27 (S): H 7.335 7.335 7.689 -0.354 RESID 28 (G): N 110.105 110.105 108.151 1.954 RESID 28 (G): C 174.029 174.029 175.256 -1.227 RESID 28 (G): CA 45.371 45.371 45.596 -0.225 RESID 28 (G): H 7.536 7.536 7.714 -0.178 RESID 29 (V): N 121.444 121.444 119.061 2.383 RESID 29 (V): HA 4.720 4.720 3.857 0.863 RESID 29 (V): C 177.149 177.149 175.912 1.237 RESID 29 (V): CA 66.474 66.474 64.212 2.262 RESID 29 (V): CB 32.694 32.694 32.017 0.676 RESID 29 (V): H 7.738 7.738 7.778 -0.040 RESID 30 (L): N 115.594 115.594 116.614 -1.020 RESID 30 (L): HA 5.349 5.349 4.269 1.080 RESID 30 (L): C 174.427 174.427 174.861 -0.434 RESID 30 (L): CA 52.231 52.231 53.598 -1.367 RESID 30 (L): CB 43.525 43.525 43.697 -0.172 RESID 30 (L): H 7.090 7.090 7.150 -0.060 RESID 31 (A): N 122.020 122.020 120.819 1.201 RESID 31 (A): HA 4.539 4.539 4.672 -0.133 RESID 31 (A): C 175.130 175.130 175.405 -0.275 RESID 31 (A): CA 50.963 50.963 50.908 0.055 RESID 31 (A): CB 22.314 22.314 21.793 0.521 RESID 31 (A): H 8.981 8.981 8.425 0.556 RESID 32 (R): N 118.606 118.606 123.658 -5.052 RESID 32 (R): HA 5.342 5.342 4.648 0.694 RESID 32 (R): C 178.051 178.051 174.641 3.410 RESID 32 (R): CA 54.543 54.543 54.686 -0.143 RESID 32 (R): CB 31.485 31.485 32.108 -0.623 RESID 32 (R): H 8.223 8.223 8.353 -0.130 RESID 33 (C): N 125.750 125.750 123.788 1.962 RESID 33 (C): HA 4.117 4.117 4.614 -0.497 RESID 33 (C): C 175.978 175.978 176.781 -0.803 RESID 33 (C): CA 60.620 60.620 58.090 2.530 RESID 33 (C): CB 27.213 27.213 29.633 -2.420 RESID 33 (C): H 8.314 8.314 8.684 -0.370 RESID 34 (R): N 128.053 128.053 127.911 0.142 RESID 34 (R): HA 3.926 3.926 4.109 -0.183 RESID 34 (R): C 176.565 176.565 175.672 0.893 RESID 34 (R): CA 58.719 58.719 58.518 0.201 RESID 34 (R): CB 30.159 30.159 29.655 0.504 RESID 34 (R): H 8.578 8.578 8.872 -0.294 RESID 35 (I): N 122.502 122.502 116.839 5.663 RESID 35 (I): HA 3.843 3.843 4.188 -0.345 RESID 35 (I): C 176.028 176.028 175.011 1.017 RESID 35 (I): CA 62.035 62.035 61.133 0.902 RESID 35 (I): CB 39.125 39.125 38.337 0.787 RESID 35 (I): H 8.932 8.932 7.456 1.476 RESID 36 (H): N 121.974 121.974 117.064 4.910 RESID 36 (H): HA 4.569 4.569 4.914 -0.345 RESID 36 (H): CB 31.187 31.187 31.779 -0.592 RESID 36 (H): H 8.078 8.078 7.547 0.531 RESID 37 (N): N 119.433 119.433 119.458 -0.025 RESID 37 (N): HA 4.399 4.399 4.660 -0.261 RESID 37 (N): C 173.906 173.906 175.564 -1.658 RESID 37 (N): CA 56.407 56.407 53.598 2.809 RESID 37 (N): CB 39.331 39.331 39.362 -0.031 RESID 37 (N): H 8.386 8.386 8.498 -0.112 RESID 38 (D): N 112.673 112.673 118.386 -5.713 RESID 38 (D): HA 4.385 4.385 4.787 -0.402 RESID 38 (D): C 175.841 175.841 175.080 0.761 RESID 38 (D): CA 53.983 53.983 54.651 -0.668 RESID 38 (D): CB 40.263 40.263 40.990 -0.727 RESID 38 (D): H 8.880 8.880 8.456 0.424 RESID 39 (V): N 124.385 124.385 119.506 4.879 RESID 39 (V): HA 3.944 3.944 4.065 -0.121 RESID 39 (V): C 173.731 173.731 174.108 -0.377 RESID 39 (V): CA 63.514 63.514 61.658 1.856 RESID 39 (V): CB 32.408 32.408 33.306 -0.898 RESID 39 (V): H 8.253 8.253 7.722 0.531 RESID 40 (I): N 128.130 128.130 125.873 2.257 RESID 40 (I): HA 4.222 4.222 4.162 0.060 RESID 40 (I): C 174.090 174.090 173.475 0.615 RESID 40 (I): CA 60.635 60.635 58.622 2.013 RESID 40 (I): CB 38.281 38.281 38.861 -0.580 RESID 40 (I): H 7.836 7.836 7.564 0.272 RESID 41 (L): N 124.924 124.924 129.131 -4.207 RESID 41 (L): HA 4.884 4.884 4.702 0.182 RESID 41 (L): C 175.989 175.989 175.236 0.753 RESID 41 (L): CA 52.654 52.654 53.625 -0.971 RESID 41 (L): CB 45.122 45.122 44.628 0.494 RESID 41 (L): H 8.836 8.836 8.802 0.034 RESID 42 (D): N 119.247 119.247 123.479 -4.232 RESID 42 (D): HA 4.858 4.858 4.423 0.435 RESID 42 (D): C 176.128 176.128 175.457 0.671 RESID 42 (D): CA 53.328 53.328 54.320 -0.992 RESID 42 (D): CB 41.408 41.408 41.789 -0.381 RESID 42 (D): H 8.725 8.725 8.422 0.303 RESID 43 (S): N 123.344 123.344 121.192 2.152 RESID 43 (S): HA 4.178 4.178 4.674 -0.496 RESID 43 (S): C 176.291 176.291 175.369 0.922 RESID 43 (S): CA 60.431 60.431 59.677 0.754 RESID 43 (S): CB 64.943 64.943 63.838 1.105 RESID 43 (S): H 8.462 8.462 8.422 0.040 RESID 44 (G): N 112.184 112.184 108.100 4.084 RESID 44 (G): C 174.525 174.525 174.389 0.136 RESID 44 (G): CA 45.368 45.368 44.843 0.526 RESID 44 (G): H 9.230 9.230 8.381 0.849 RESID 45 (N): N 119.774 119.774 117.983 1.791 RESID 45 (N): HA 4.681 4.681 4.762 -0.081 RESID 45 (N): C 174.866 174.866 174.694 0.172 RESID 45 (N): CA 52.807 52.807 52.652 0.155 RESID 45 (N): CB 39.241 39.241 39.381 -0.140 RESID 45 (N): H 8.486 8.486 7.921 0.565 RESID 46 (D): N 120.223 120.223 120.499 -0.276 RESID 46 (D): HA 4.367 4.367 4.415 -0.048 RESID 46 (D): C 177.272 177.272 176.290 0.982 RESID 46 (D): CA 54.869 54.869 55.368 -0.499 RESID 46 (D): CB 42.461 42.461 39.725 2.736 RESID 46 (D): H 8.387 8.387 8.673 -0.286 RESID 47 (A): N 126.587 126.587 128.863 -2.276 RESID 47 (A): HA 3.741 3.741 3.841 -0.100 RESID 47 (A): C 177.980 177.980 177.744 0.236 RESID 47 (A): CA 53.866 53.866 54.467 -0.600 RESID 47 (A): CB 16.554 16.554 18.578 -2.024 RESID 47 (A): H 8.747 8.747 8.031 0.716 RESID 48 (S): N 115.463 115.463 112.473 2.990 RESID 48 (S): HA 4.203 4.203 4.089 0.114 RESID 48 (S): CA 61.994 61.994 61.054 0.940 RESID 48 (S): H 8.973 8.973 8.300 0.673 RESID 49 (S): C 176.587 176.587 176.255 0.332 RESID 49 (S): CA 62.279 62.279 61.198 1.081 RESID 50 (A): N 125.775 125.775 125.107 0.668 RESID 50 (A): HA 4.076 4.076 4.266 -0.190 RESID 50 (A): C 179.125 179.125 179.864 -0.739 RESID 50 (A): CA 54.822 54.822 54.583 0.239 RESID 50 (A): CB 18.834 18.834 18.477 0.357 RESID 50 (A): H 7.620 7.620 7.316 0.304 RESID 51 (Y): N 117.562 117.562 118.062 -0.500 RESID 51 (Y): HA 4.275 4.275 4.105 0.170 RESID 51 (Y): C 179.622 179.622 178.174 1.448 RESID 51 (Y): CA 60.966 60.966 58.958 2.008 RESID 51 (Y): CB 36.803 36.803 37.212 -0.409 RESID 51 (Y): H 7.397 7.397 8.024 -0.627 RESID 52 (K): N 121.441 121.441 119.966 1.475 RESID 52 (K): HA 4.103 4.103 4.042 0.061 RESID 52 (K): C 179.041 179.041 179.061 -0.020 RESID 52 (K): CA 59.827 59.827 59.615 0.212 RESID 52 (K): H 8.332 8.332 8.107 0.225 RESID 53 (L): N 122.286 122.286 120.749 1.537 RESID 53 (L): HA 4.376 4.376 4.190 0.186 RESID 53 (L): C 178.373 178.373 179.077 -0.704 RESID 53 (L): CA 57.863 57.863 57.389 0.474 RESID 53 (L): CB 41.288 41.288 40.904 0.384 RESID 53 (L): H 7.671 7.671 8.162 -0.491 RESID 54 (G): N 127.824 127.824 107.389 20.435 RESID 54 (G): C 174.865 174.865 175.696 -0.831 RESID 54 (G): CA 47.971 47.971 47.130 0.841 RESID 54 (G): H 9.020 9.020 8.593 0.427 RESID 55 (T): N 117.961 117.961 118.354 -0.393 RESID 55 (T): HA 4.445 4.445 4.202 0.243 RESID 55 (T): C 175.188 175.188 176.026 -0.838 RESID 55 (T): CA 67.593 67.593 66.536 1.057 RESID 55 (T): H 8.123 8.123 8.127 -0.004 RESID 56 (Y): N 122.294 122.294 122.515 -0.221 RESID 56 (Y): HA 4.346 4.346 4.458 -0.112 RESID 56 (Y): C 177.909 177.909 177.179 0.730 RESID 56 (Y): CA 61.147 61.147 61.262 -0.115 RESID 56 (Y): CB 37.981 37.981 38.567 -0.586 RESID 56 (Y): H 7.697 7.697 8.196 -0.499 RESID 57 (L): N 118.703 118.703 118.711 -0.008 RESID 57 (L): HA 3.914 3.914 3.949 -0.035 RESID 57 (L): C 180.087 180.087 177.783 2.304 RESID 57 (L): CA 57.780 57.780 56.881 0.899 RESID 57 (L): CB 42.026 42.026 41.261 0.764 RESID 57 (L): H 8.909 8.909 7.812 1.097 RESID 58 (Y): N 120.667 120.667 117.311 3.356 RESID 58 (Y): HA 4.209 4.209 4.400 -0.191 RESID 58 (Y): C 177.511 177.511 176.022 1.489 RESID 58 (Y): CA 61.641 61.641 59.584 2.057 RESID 58 (Y): H 8.971 8.971 8.077 0.894 RESID 59 (Q): N 119.344 119.344 116.160 3.184 RESID 59 (Q): HA 4.668 4.668 4.580 0.088 RESID 59 (Q): C 179.270 179.270 173.870 5.400 RESID 59 (Q): H 8.378 8.378 7.884 0.494 RESID 67 (F): HA 4.852 4.852 4.254 0.598 RESID 67 (F): C 175.889 175.889 175.724 0.165 RESID 67 (F): CA 55.576 55.576 58.200 -2.624 RESID 67 (F): CB 42.444 42.444 39.026 3.418 RESID 68 (N): N 120.775 120.775 118.094 2.681 RESID 68 (N): C 175.338 175.338 175.170 0.168 RESID 68 (N): CA 55.092 55.092 53.295 1.797 RESID 68 (N): CB 40.006 40.006 39.691 0.314 RESID 68 (N): H 9.560 9.560 7.901 1.659 RESID 69 (T): N 127.914 127.914 117.551 10.363 RESID 69 (T): HA 4.732 4.732 4.611 0.121 RESID 69 (T): C 173.530 173.530 175.627 -2.097 RESID 69 (T): CA 58.877 58.877 61.072 -2.195 RESID 69 (T): CB 73.620 73.620 70.963 2.657 RESID 69 (T): H 7.237 7.237 8.052 -0.815 RESID 70 (L): N 122.013 122.013 125.223 -3.210 RESID 70 (L): HA 3.005 3.005 4.034 -1.029 RESID 70 (L): C 178.252 178.252 178.117 0.135 RESID 70 (L): CA 56.721 56.721 57.751 -1.030 RESID 70 (L): CB 41.199 41.199 41.347 -0.148 RESID 70 (L): H 8.614 8.614 8.866 -0.252 RESID 71 (T): N 114.041 114.041 114.517 -0.476 RESID 71 (T): HA 3.620 3.620 3.884 -0.264 RESID 71 (T): C 175.400 175.400 176.997 -1.597 RESID 71 (T): CA 66.405 66.405 66.439 -0.034 RESID 71 (T): CB 68.517 68.517 68.153 0.364 RESID 71 (T): H 7.694 7.694 8.247 -0.553 RESID 72 (E): N 120.141 120.141 120.680 -0.539 RESID 72 (E): HA 3.997 3.997 3.914 0.083 RESID 72 (E): C 178.982 178.982 178.667 0.315 RESID 72 (E): CA 59.250 59.250 59.500 -0.250 RESID 72 (E): CB 30.907 30.907 29.205 1.702 RESID 72 (E): H 7.514 7.514 8.165 -0.651 RESID 73 (A): N 123.400 123.400 122.819 0.581 RESID 73 (A): HA 2.167 2.167 3.612 -1.445 RESID 73 (A): C 178.959 178.959 179.467 -0.508 RESID 73 (A): CA 54.323 54.323 54.977 -0.654 RESID 73 (A): CB 17.561 17.561 18.014 -0.453 RESID 73 (A): H 6.788 6.788 7.406 -0.618 RESID 74 (R): N 116.272 116.272 117.172 -0.900 RESID 74 (R): HA 3.887 3.887 3.763 0.124 RESID 74 (R): C 179.230 179.230 178.211 1.019 RESID 74 (R): CA 60.442 60.442 59.850 0.592 RESID 74 (R): CB 29.878 29.878 29.897 -0.019 RESID 74 (R): H 8.145 8.145 8.153 -0.008 RESID 75 (D): N 120.487 120.487 118.437 2.050 RESID 75 (D): HA 4.446 4.446 4.437 0.009 RESID 75 (D): C 178.040 178.040 177.614 0.426 RESID 75 (D): CA 57.166 57.166 56.535 0.631 RESID 75 (D): CB 39.687 39.687 40.516 -0.829 RESID 75 (D): H 8.594 8.594 8.107 0.487 RESID 76 (A): N 122.773 122.773 122.814 -0.041 RESID 76 (A): HA 4.345 4.345 4.084 0.261 RESID 76 (A): C 181.221 181.221 179.699 1.522 RESID 76 (A): CA 55.245 55.245 55.008 0.237 RESID 76 (A): CB 18.316 18.316 18.616 -0.300 RESID 76 (A): H 7.668 7.668 7.704 -0.036 RESID 77 (I): N 120.254 120.254 118.487 1.767 RESID 77 (I): HA 3.632 3.632 3.979 -0.347 RESID 77 (I): C 176.567 176.567 177.777 -1.210 RESID 77 (I): CA 66.365 66.365 62.499 3.866 RESID 77 (I): CB 37.947 37.947 36.354 1.593 RESID 77 (I): H 7.724 7.724 8.215 -0.491 RESID 78 (K): N 122.773 122.773 120.708 2.065 RESID 78 (K): HA 4.265 4.265 3.950 0.315 RESID 78 (K): C 178.382 178.382 178.781 -0.399 RESID 78 (K): CA 60.442 60.442 59.609 0.833 RESID 78 (K): CB 33.021 33.021 31.995 1.026 RESID 78 (K): H 8.465 8.465 8.174 0.291 RESID 79 (D): N 118.165 118.165 120.294 -2.129 RESID 79 (D): HA 4.353 4.353 4.451 -0.098 RESID 79 (D): C 179.289 179.289 178.139 1.150 RESID 79 (D): CA 57.245 57.245 57.223 0.022 RESID 79 (D): H 8.541 8.541 8.301 0.240 RESID 80 (A): N 122.362 122.362 123.137 -0.775 RESID 80 (A): HA 4.340 4.340 4.352 -0.012 RESID 80 (A): C 179.265 179.265 180.668 -1.403 RESID 80 (A): CA 54.979 54.979 54.965 0.014 RESID 80 (A): CB 18.254 18.254 18.672 -0.417 RESID 80 (A): H 7.727 7.727 7.926 -0.199 RESID 81 (Y): N 118.882 118.882 118.100 0.782 RESID 81 (Y): HA 4.115 4.115 4.234 -0.119 RESID 81 (Y): C 178.146 178.146 178.460 -0.314 RESID 81 (Y): CA 61.635 61.635 61.372 0.263 RESID 81 (Y): CB 38.115 38.115 38.271 -0.156 RESID 81 (Y): H 9.037 9.037 9.180 -0.143 RESID 82 (E): N 116.630 116.630 118.173 -1.543 RESID 82 (E): HA 3.816 3.816 4.207 -0.391 RESID 82 (E): C 178.664 178.664 178.700 -0.036 RESID 82 (E): CA 59.304 59.304 58.488 0.816 RESID 82 (E): CB 28.848 28.848 29.511 -0.662 RESID 82 (E): H 8.854 8.854 8.038 0.816 RESID 83 (S): N 114.004 114.004 116.096 -2.092 RESID 83 (S): HA 4.164 4.164 4.339 -0.175 RESID 83 (S): C 174.387 174.387 175.540 -1.153 RESID 83 (S): CA 61.038 61.038 60.610 0.428 RESID 83 (S): CB 63.152 63.152 63.401 -0.249 RESID 83 (S): H 7.573 7.573 8.438 -0.865 RESID 84 (Y): N 117.323 117.323 119.544 -2.221 RESID 84 (Y): HA 4.595 4.595 4.733 -0.138 RESID 84 (Y): C 174.434 174.434 175.186 -0.752 RESID 84 (Y): CA 58.871 58.871 57.178 1.693 RESID 84 (Y): CB 41.746 41.746 39.577 2.169 RESID 84 (Y): H 7.319 7.319 8.382 -1.063 RESID 85 (C): N 118.762 118.762 119.083 -0.321 RESID 85 (C): HA 3.940 3.940 4.144 -0.204 RESID 85 (C): C 176.178 176.178 175.536 0.642 RESID 85 (C): CA 58.817 58.817 61.823 -3.006 RESID 85 (C): CB 26.042 26.042 28.292 -2.250 RESID 85 (C): H 7.670 7.670 7.776 -0.106 RESID 86 (G): N 113.730 113.730 115.442 -1.712 RESID 86 (G): C 174.587 174.587 173.664 0.923 RESID 86 (G): CA 45.214 45.214 44.994 0.220 RESID 86 (G): H 10.799 10.799 8.532 2.267 RESID 87 (I): N 122.743 122.743 118.016 4.727 RESID 87 (I): HA 4.291 4.291 4.625 -0.334 RESID 87 (I): C 174.340 174.340 173.660 0.680 RESID 87 (I): CA 60.968 60.968 60.002 0.966 RESID 87 (I): CB 35.512 35.512 39.948 -4.436 RESID 87 (I): H 8.023 8.023 7.497 0.526 RESID 88 (D): N 125.059 125.059 125.665 -0.606 RESID 88 (D): HA 4.750 4.750 4.680 0.070 RESID 88 (D): C 175.895 175.895 174.494 1.401 RESID 88 (D): CA 54.319 54.319 53.598 0.721 RESID 88 (D): CB 41.692 41.692 42.480 -0.788 RESID 88 (D): H 8.127 8.127 8.902 -0.774 RESID 89 (D): N 117.971 117.971 116.527 1.444 RESID 89 (D): HA 4.822 4.822 4.706 0.116 RESID 89 (D): C 174.069 174.069 175.466 -1.397 RESID 89 (D): CA 52.369 52.369 52.556 -0.187 RESID 89 (D): CB 43.625 43.625 42.598 1.027 RESID 89 (D): H 7.617 7.617 7.548 0.069 RESID 90 (C): N 126.238 126.238 120.102 6.136 RESID 90 (C): C 175.636 175.636 176.197 -0.561 RESID 90 (C): CA 56.215 56.215 56.920 -0.705 RESID 90 (C): H 8.936 8.936 8.942 -0.006 RESID 91 (P): HA 4.460 4.460 4.274 0.186 RESID 91 (P): C 178.629 178.629 178.758 -0.129 RESID 91 (P): CA 64.614 64.614 65.207 -0.593 RESID 91 (P): CB 32.208 32.208 32.125 0.083 RESID 92 (Q): N 119.363 119.363 118.932 0.431 RESID 92 (Q): HA 4.060 4.060 4.178 -0.118 RESID 92 (Q): C 178.181 178.181 177.778 0.403 RESID 92 (Q): CA 57.837 57.837 59.258 -1.421 RESID 92 (Q): CB 28.252 28.252 28.394 -0.142 RESID 92 (Q): H 8.253 8.253 8.693 -0.440 RESID 93 (C): N 124.725 124.725 115.663 9.062 RESID 93 (C): HA 4.269 4.269 4.319 -0.050 RESID 93 (C): C 177.180 177.180 177.012 0.168 RESID 93 (C): CA 64.366 64.366 62.168 2.198 RESID 93 (C): CB 30.379 30.379 26.018 4.361 RESID 93 (C): H 8.581 8.581 8.697 -0.116 RESID 94 (S): N 113.467 113.467 112.776 0.691 RESID 94 (S): HA 4.277 4.277 4.330 -0.053 RESID 94 (S): C 174.481 174.481 175.313 -0.832 RESID 94 (S): CA 59.432 59.432 60.539 -1.107 RESID 94 (S): CB 63.217 63.217 63.691 -0.474 RESID 94 (S): H 7.753 7.753 7.764 -0.011 RESID 95 (K): N 121.369 121.369 120.064 1.305 RESID 95 (K): HA 4.211 4.211 4.198 0.013 RESID 95 (K): C 176.237 176.237 176.182 0.055 RESID 95 (K): CA 56.622 56.622 57.218 -0.596 RESID 95 (K): CB 32.756 32.756 33.234 -0.478 RESID 95 (K): H 7.520 7.520 7.790 -0.270 RESID 96 (Y): N 121.000 121.000 119.443 1.557 RESID 96 (Y): HA 4.559 4.559 4.632 -0.073 RESID 96 (Y): C 175.577 175.577 174.292 1.285 RESID 96 (Y): CA 58.039 58.039 56.160 1.879 RESID 96 (Y): CB 38.694 38.694 41.389 -2.695 RESID 96 (Y): H 8.005 8.005 7.722 0.283 RESID 97 (I): N 123.003 123.003 119.110 3.893 RESID 97 (I): HA 4.120 4.120 3.935 0.185 RESID 97 (I): C 175.194 175.194 174.893 0.301 RESID 97 (I): CA 60.929 60.929 61.963 -1.034 RESID 97 (I): CB 39.044 39.044 37.995 1.049 RESID 97 (I): H 7.832 7.832 6.987 0.845 RESID 98 (D): N 125.070 125.070 126.238 -1.168 RESID 98 (D): HA 4.627 4.627 4.690 -0.063 RESID 98 (D): C 174.976 174.976 176.363 -1.387 RESID 98 (D): CA 54.184 54.184 53.332 0.852 RESID 98 (D): CB 41.502 41.502 40.763 0.739 RESID 98 (D): H 8.245 8.245 8.262 -0.017 N HA C CA CB H RESID 17 (E): -0.243 0.134 ----- ----- ----- -0.178 RESID 18 (Q): 2.047 -0.051 ----- ----- ----- 1.036 RESID 19 (W): 0.738 -0.188 0.876 1.524 0.731 0.823 RESID 20 (A): -0.114 0.119 1.440 0.816 0.233 1.041 RESID 21 (M): 1.010 0.364 0.900 -1.334 -2.205 0.299 RESID 22 (Q): -0.916 0.115 2.171 -1.034 0.035 0.547 RESID 23 (T): 1.850 -0.246 0.820 1.487 -0.606 -0.006 RESID 24 (L): 4.423 -0.143 -1.028 0.620 -0.252 0.572 RESID 25 (M): 1.855 0.162 3.175 -2.516 -0.819 0.065 RESID 26 (G): 2.937 ----- -1.110 0.769 ----- 0.540 RESID 27 (S): -6.457 0.182 0.053 -0.975 1.358 -0.354 RESID 28 (G): 1.954 ----- -1.227 -0.225 ----- -0.178 RESID 29 (V): 2.383 0.863 1.237 2.262 0.676 -0.040 RESID 30 (L): -1.020 1.080 -0.434 -1.367 -0.172 -0.060 RESID 31 (A): 1.201 -0.133 -0.275 0.055 0.521 0.556 RESID 32 (R): -5.052 0.694 3.410 -0.143 -0.623 -0.130 RESID 33 (C): 1.962 -0.497 -0.803 2.530 -2.420 -0.370 RESID 34 (R): 0.142 -0.183 0.893 0.201 0.504 -0.294 RESID 35 (I): 5.663 -0.345 1.017 0.902 0.787 1.476 RESID 36 (H): 4.910 -0.345 ----- ----- -0.592 0.531 RESID 37 (N): -0.025 -0.261 -1.658 2.809 -0.031 -0.112 RESID 38 (D): -5.713 -0.402 0.761 -0.668 -0.727 0.424 RESID 39 (V): 4.879 -0.121 -0.377 1.856 -0.898 0.531 RESID 40 (I): 2.257 0.060 0.615 2.013 -0.580 0.272 RESID 41 (L): -4.207 0.182 0.753 -0.971 0.494 0.034 RESID 42 (D): -4.232 0.435 0.671 -0.992 -0.381 0.303 RESID 43 (S): 2.152 -0.496 0.922 0.754 1.105 0.040 RESID 44 (G): 4.084 ----- 0.136 0.526 ----- 0.849 RESID 45 (N): 1.791 -0.081 0.172 0.155 -0.140 0.565 RESID 46 (D): -0.276 -0.048 0.982 -0.499 2.736 -0.286 RESID 47 (A): -2.276 -0.100 0.236 -0.600 -2.024 0.716 RESID 48 (S): 2.990 0.114 ----- 0.940 ----- 0.673 RESID 49 (S): ----- ----- 0.332 1.081 ----- ----- RESID 50 (A): 0.668 -0.190 -0.739 0.239 0.357 0.304 RESID 51 (Y): -0.500 0.170 1.448 2.008 -0.409 -0.627 RESID 52 (K): 1.475 0.061 -0.020 0.212 ----- 0.225 RESID 53 (L): 1.537 0.186 -0.704 0.474 0.384 -0.491 RESID 54 (G): 20.435 ----- -0.831 0.841 ----- 0.427 RESID 55 (T): -0.393 0.243 -0.838 1.057 ----- -0.004 RESID 56 (Y): -0.221 -0.112 0.730 -0.115 -0.586 -0.499 RESID 57 (L): -0.008 -0.035 2.304 0.899 0.764 1.097 RESID 58 (Y): 3.356 -0.191 1.489 2.057 ----- 0.894 RESID 59 (Q): 3.184 0.088 5.400 ----- ----- 0.494 RESID 67 (F): ----- 0.598 0.165 -2.624 3.418 ----- RESID 68 (N): 2.681 ----- 0.168 1.797 0.314 1.659 RESID 69 (T): 10.363 0.121 -2.097 -2.195 2.657 -0.815 RESID 70 (L): -3.210 -1.029 0.135 -1.030 -0.148 -0.252 RESID 71 (T): -0.476 -0.264 -1.597 -0.034 0.364 -0.553 RESID 72 (E): -0.539 0.083 0.315 -0.250 1.702 -0.651 RESID 73 (A): 0.581 -1.445 -0.508 -0.654 -0.453 -0.618 RESID 74 (R): -0.900 0.124 1.019 0.592 -0.019 -0.008 RESID 75 (D): 2.050 0.009 0.426 0.631 -0.829 0.487 RESID 76 (A): -0.041 0.261 1.522 0.237 -0.300 -0.036 RESID 77 (I): 1.767 -0.347 -1.210 3.866 1.593 -0.491 RESID 78 (K): 2.065 0.315 -0.399 0.833 1.026 0.291 RESID 79 (D): -2.129 -0.098 1.150 0.022 ----- 0.240 RESID 80 (A): -0.775 -0.012 -1.403 0.014 -0.417 -0.199 RESID 81 (Y): 0.782 -0.119 -0.314 0.263 -0.156 -0.143 RESID 82 (E): -1.543 -0.391 -0.036 0.816 -0.662 0.816 RESID 83 (S): -2.092 -0.175 -1.153 0.428 -0.249 -0.865 RESID 84 (Y): -2.221 -0.138 -0.752 1.693 2.169 -1.063 RESID 85 (C): -0.321 -0.204 0.642 -3.006 -2.250 -0.106 RESID 86 (G): -1.712 ----- 0.923 0.220 ----- 2.267 RESID 87 (I): 4.727 -0.334 0.680 0.966 -4.436 0.526 RESID 88 (D): -0.606 0.070 1.401 0.721 -0.788 -0.774 RESID 89 (D): 1.444 0.116 -1.397 -0.187 1.027 0.069 RESID 90 (C): 6.136 ----- -0.561 -0.705 ----- -0.006 RESID 91 (P): ----- 0.186 -0.129 -0.593 0.083 ----- RESID 92 (Q): 0.431 -0.118 0.403 -1.421 -0.142 -0.440 RESID 93 (C): 9.062 -0.050 0.168 2.198 4.361 -0.116 RESID 94 (S): 0.691 -0.053 -0.832 -1.107 -0.474 -0.011 RESID 95 (K): 1.305 0.013 0.055 -0.596 -0.478 -0.270 RESID 96 (Y): 1.557 -0.073 1.285 1.879 -2.695 0.283 RESID 97 (I): 3.893 0.185 0.301 -1.034 1.049 0.845 RESID 98 (D): -1.168 -0.063 -1.387 0.852 0.739 -0.017 DATA CS_STAT_INFO N RMS: 3.883 ppm Count: 72 Average Difference: -1.139 +/- 3.738 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 78 Average Difference: -0.009 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.277 ppm Count: 71 Average Difference: -0.280 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 71 Average Difference: -0.285 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 60 Average Difference: -0.054 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 72 Average Difference: -0.163 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.297 0.033 RESID 17 (E): N 119.126 119.126 119.765 -0.639 RESID 17 (E): HA 4.329 4.329 4.279 0.050 RESID 17 (E): H 8.422 8.422 8.233 0.189 RESID 18 (Q): N 120.450 120.450 118.083 2.367 RESID 18 (Q): HA 4.081 4.081 4.231 -0.150 RESID 18 (Q): H 8.729 8.729 8.519 0.210 RESID 19 (W): N 121.902 121.902 122.438 -0.536 RESID 19 (W): HA 4.125 4.125 4.450 -0.325 RESID 19 (W): C 179.400 179.400 177.867 1.533 RESID 19 (W): CA 62.361 62.361 60.546 1.815 RESID 19 (W): CB 29.938 29.938 29.424 0.514 RESID 19 (W): H 8.561 8.561 7.922 0.639 RESID 20 (A): N 122.759 122.759 121.897 0.862 RESID 20 (A): HA 3.815 3.815 3.767 0.048 RESID 20 (A): C 180.433 180.433 178.977 1.456 RESID 20 (A): CA 55.619 55.619 54.875 0.744 RESID 20 (A): CB 18.474 18.474 17.964 0.510 RESID 20 (A): H 8.828 8.828 7.486 1.342 RESID 21 (M): N 117.474 117.474 117.398 0.076 RESID 21 (M): HA 4.479 4.479 4.055 0.424 RESID 21 (M): C 178.744 178.744 177.735 1.009 RESID 21 (M): CA 56.778 56.778 57.664 -0.887 RESID 21 (M): CB 29.956 29.956 32.234 -2.278 RESID 21 (M): H 8.702 8.702 7.507 1.195 RESID 22 (Q): N 119.738 119.738 119.971 -0.233 RESID 22 (Q): HA 4.025 4.025 3.752 0.273 RESID 22 (Q): C 180.104 180.104 177.743 2.361 RESID 22 (Q): CA 58.872 58.872 59.883 -1.011 RESID 22 (Q): CB 27.880 27.880 28.144 -0.264 RESID 22 (Q): H 8.531 8.531 8.038 0.493 RESID 23 (T): N 117.049 117.049 116.286 0.763 RESID 23 (T): HA 3.715 3.715 3.850 -0.135 RESID 23 (T): C 177.477 177.477 176.378 1.099 RESID 23 (T): CA 66.380 66.380 66.130 0.250 RESID 23 (T): CB 67.579 67.579 68.195 -0.616 RESID 23 (T): H 7.752 7.752 7.933 -0.181 RESID 24 (L): N 125.735 125.735 121.919 3.816 RESID 24 (L): HA 3.731 3.731 3.757 -0.026 RESID 24 (L): C 178.544 178.544 178.439 0.105 RESID 24 (L): CA 58.882 58.882 58.067 0.815 RESID 24 (L): CB 41.550 41.550 41.923 -0.373 RESID 24 (L): H 7.886 7.886 7.356 0.530 RESID 25 (M): N 118.622 118.622 116.012 2.610 RESID 25 (M): HA 4.717 4.717 4.506 0.211 RESID 25 (M): C 181.465 181.465 178.632 2.833 RESID 25 (M): CA 55.604 55.604 57.234 -1.631 RESID 25 (M): CB 32.071 32.071 32.260 -0.188 RESID 25 (M): H 8.619 8.619 8.418 0.201 RESID 26 (G): N 110.755 110.755 107.943 2.812 RESID 26 (G): C 174.662 174.662 175.721 -1.059 RESID 26 (G): CA 46.788 46.788 46.284 0.504 RESID 26 (G): H 8.953 8.953 8.422 0.531 RESID 27 (S): N 109.977 109.977 115.629 -5.652 RESID 27 (S): HA 4.422 4.422 4.219 0.203 RESID 27 (S): C 175.612 175.612 175.687 -0.075 RESID 27 (S): CA 58.309 58.309 59.113 -0.804 RESID 27 (S): CB 64.423 64.423 63.164 1.259 RESID 27 (S): H 7.335 7.335 7.625 -0.290 RESID 28 (G): N 110.105 110.105 109.560 0.545 RESID 28 (G): C 174.029 174.029 175.072 -1.043 RESID 28 (G): CA 45.371 45.371 45.329 0.042 RESID 28 (G): H 7.536 7.536 7.800 -0.264 RESID 29 (V): N 121.444 121.444 119.890 1.554 RESID 29 (V): HA 4.720 4.720 3.932 0.788 RESID 29 (V): C 177.149 177.149 175.986 1.163 RESID 29 (V): CA 66.474 66.474 65.308 1.166 RESID 29 (V): CB 32.694 32.694 32.415 0.279 RESID 29 (V): H 7.738 7.738 7.587 0.151 RESID 30 (L): N 115.594 115.594 116.433 -0.839 RESID 30 (L): HA 5.349 5.349 4.302 1.047 RESID 30 (L): C 174.427 174.427 174.745 -0.318 RESID 30 (L): CA 52.231 52.231 53.476 -1.245 RESID 30 (L): CB 43.525 43.525 44.142 -0.617 RESID 30 (L): H 7.090 7.090 7.054 0.036 RESID 31 (A): N 122.020 122.020 120.980 1.040 RESID 31 (A): HA 4.539 4.539 4.689 -0.150 RESID 31 (A): C 175.130 175.130 175.627 -0.497 RESID 31 (A): CA 50.963 50.963 50.753 0.210 RESID 31 (A): CB 22.314 22.314 21.022 1.292 RESID 31 (A): H 8.981 8.981 8.251 0.730 RESID 32 (R): N 118.606 118.606 121.529 -2.923 RESID 32 (R): HA 5.342 5.342 4.584 0.758 RESID 32 (R): C 178.051 178.051 175.497 2.554 RESID 32 (R): CA 54.543 54.543 54.580 -0.037 RESID 32 (R): CB 31.485 31.485 32.714 -1.229 RESID 32 (R): H 8.223 8.223 8.220 0.003 RESID 33 (C): N 125.750 125.750 121.990 3.760 RESID 33 (C): HA 4.117 4.117 4.510 -0.393 RESID 33 (C): C 175.978 175.978 176.961 -0.983 RESID 33 (C): CA 60.620 60.620 58.677 1.943 RESID 33 (C): CB 27.213 27.213 29.319 -2.106 RESID 33 (C): H 8.314 8.314 8.456 -0.142 RESID 34 (R): N 128.053 128.053 127.832 0.221 RESID 34 (R): HA 3.926 3.926 4.073 -0.147 RESID 34 (R): C 176.565 176.565 175.587 0.978 RESID 34 (R): CA 58.719 58.719 58.522 0.197 RESID 34 (R): CB 30.159 30.159 29.607 0.552 RESID 34 (R): H 8.578 8.578 8.802 -0.224 RESID 35 (I): N 122.502 122.502 116.115 6.387 RESID 35 (I): HA 3.843 3.843 4.021 -0.178 RESID 35 (I): C 176.028 176.028 174.642 1.386 RESID 35 (I): CA 62.035 62.035 60.710 1.325 RESID 35 (I): CB 39.125 39.125 39.173 -0.048 RESID 35 (I): H 8.932 8.932 7.147 1.785 RESID 36 (H): N 121.974 121.974 118.970 3.004 RESID 36 (H): HA 4.569 4.569 4.895 -0.326 RESID 36 (H): CB 31.187 31.187 30.819 0.368 RESID 36 (H): H 8.078 8.078 7.703 0.375 RESID 37 (N): N 119.433 119.433 119.499 -0.066 RESID 37 (N): HA 4.399 4.399 4.671 -0.272 RESID 37 (N): C 173.906 173.906 175.282 -1.376 RESID 37 (N): CA 56.407 56.407 53.853 2.554 RESID 37 (N): CB 39.331 39.331 39.405 -0.074 RESID 37 (N): H 8.386 8.386 8.683 -0.297 RESID 38 (D): N 112.673 112.673 117.879 -5.206 RESID 38 (D): HA 4.385 4.385 4.818 -0.433 RESID 38 (D): C 175.841 175.841 174.967 0.874 RESID 38 (D): CA 53.983 53.983 54.010 -0.027 RESID 38 (D): CB 40.263 40.263 40.602 -0.339 RESID 38 (D): H 8.880 8.880 8.374 0.506 RESID 39 (V): N 124.385 124.385 120.172 4.213 RESID 39 (V): HA 3.944 3.944 3.900 0.044 RESID 39 (V): C 173.731 173.731 174.564 -0.833 RESID 39 (V): CA 63.514 63.514 61.136 2.378 RESID 39 (V): CB 32.408 32.408 33.515 -1.107 RESID 39 (V): H 8.253 8.253 7.251 1.002 RESID 40 (I): N 128.130 128.130 123.229 4.901 RESID 40 (I): HA 4.222 4.222 4.057 0.165 RESID 40 (I): C 174.090 174.090 174.283 -0.193 RESID 40 (I): CA 60.635 60.635 59.571 1.064 RESID 40 (I): CB 38.281 38.281 40.177 -1.896 RESID 40 (I): H 7.836 7.836 7.434 0.402 RESID 41 (L): N 124.924 124.924 127.350 -2.426 RESID 41 (L): HA 4.884 4.884 4.919 -0.035 RESID 41 (L): C 175.989 175.989 175.481 0.508 RESID 41 (L): CA 52.654 52.654 52.821 -0.167 RESID 41 (L): CB 45.122 45.122 45.956 -0.834 RESID 41 (L): H 8.836 8.836 8.652 0.184 RESID 42 (D): N 119.247 119.247 122.145 -2.898 RESID 42 (D): HA 4.858 4.858 4.627 0.231 RESID 42 (D): C 176.128 176.128 175.625 0.503 RESID 42 (D): CA 53.328 53.328 54.220 -0.892 RESID 42 (D): CB 41.408 41.408 41.480 -0.072 RESID 42 (D): H 8.725 8.725 8.584 0.141 RESID 43 (S): N 123.344 123.344 120.257 3.087 RESID 43 (S): HA 4.178 4.178 4.458 -0.280 RESID 43 (S): C 176.291 176.291 175.342 0.949 RESID 43 (S): CA 60.431 60.431 59.234 1.197 RESID 43 (S): CB 64.943 64.943 63.941 1.002 RESID 43 (S): H 8.462 8.462 8.596 -0.134 RESID 44 (G): N 112.184 112.184 110.303 1.881 RESID 44 (G): C 174.525 174.525 173.943 0.582 RESID 44 (G): CA 45.368 45.368 45.134 0.234 RESID 44 (G): H 9.230 9.230 8.824 0.406 RESID 45 (N): N 119.774 119.774 117.558 2.216 RESID 45 (N): HA 4.681 4.681 4.838 -0.157 RESID 45 (N): C 174.866 174.866 174.811 0.055 RESID 45 (N): CA 52.807 52.807 51.631 1.176 RESID 45 (N): CB 39.241 39.241 39.848 -0.607 RESID 45 (N): H 8.486 8.486 7.834 0.652 RESID 46 (D): N 120.223 120.223 118.755 1.468 RESID 46 (D): HA 4.367 4.367 4.508 -0.141 RESID 46 (D): C 177.272 177.272 176.788 0.484 RESID 46 (D): CA 54.869 54.869 55.026 -0.157 RESID 46 (D): CB 42.461 42.461 40.903 1.558 RESID 46 (D): H 8.387 8.387 8.516 -0.129 RESID 47 (A): N 126.587 126.587 130.741 -4.154 RESID 47 (A): HA 3.741 3.741 4.247 -0.506 RESID 47 (A): C 177.980 177.980 178.682 -0.702 RESID 47 (A): CA 53.866 53.866 54.297 -0.431 RESID 47 (A): CB 16.554 16.554 19.242 -2.688 RESID 47 (A): H 8.747 8.747 8.547 0.200 RESID 48 (S): N 115.463 115.463 114.634 0.829 RESID 48 (S): HA 4.203 4.203 4.453 -0.250 RESID 48 (S): CA 61.994 61.994 61.161 0.833 RESID 48 (S): H 8.973 8.973 8.403 0.570 RESID 49 (S): C 176.587 176.587 176.284 0.303 RESID 49 (S): CA 62.279 62.279 62.188 0.091 RESID 50 (A): N 125.775 125.775 124.869 0.906 RESID 50 (A): HA 4.076 4.076 4.355 -0.279 RESID 50 (A): C 179.125 179.125 180.396 -1.271 RESID 50 (A): CA 54.822 54.822 54.654 0.168 RESID 50 (A): CB 18.834 18.834 18.354 0.480 RESID 50 (A): H 7.620 7.620 7.601 0.019 RESID 51 (Y): N 117.562 117.562 118.432 -0.870 RESID 51 (Y): HA 4.275 4.275 4.246 0.029 RESID 51 (Y): C 179.622 179.622 178.309 1.313 RESID 51 (Y): CA 60.966 60.966 61.596 -0.630 RESID 51 (Y): CB 36.803 36.803 37.916 -1.113 RESID 51 (Y): H 7.397 7.397 8.373 -0.976 RESID 52 (K): N 121.441 121.441 121.940 -0.499 RESID 52 (K): HA 4.103 4.103 4.190 -0.087 RESID 52 (K): C 179.041 179.041 179.008 0.033 RESID 52 (K): CA 59.827 59.827 59.249 0.578 RESID 52 (K): H 8.332 8.332 8.454 -0.122 RESID 53 (L): N 122.286 122.286 119.612 2.674 RESID 53 (L): HA 4.376 4.376 4.243 0.133 RESID 53 (L): C 178.373 178.373 178.938 -0.565 RESID 53 (L): CA 57.863 57.863 57.582 0.281 RESID 53 (L): CB 41.288 41.288 41.228 0.060 RESID 53 (L): H 7.671 7.671 8.297 -0.626 RESID 54 (G): N 127.824 127.824 107.327 20.497 RESID 54 (G): C 174.865 174.865 176.043 -1.178 RESID 54 (G): CA 47.971 47.971 47.335 0.636 RESID 54 (G): H 9.020 9.020 8.681 0.339 RESID 55 (T): N 117.961 117.961 116.645 1.316 RESID 55 (T): HA 4.445 4.445 4.207 0.238 RESID 55 (T): C 175.188 175.188 176.147 -0.959 RESID 55 (T): CA 67.593 67.593 66.684 0.909 RESID 55 (T): H 8.123 8.123 8.578 -0.455 RESID 56 (Y): N 122.294 122.294 123.622 -1.328 RESID 56 (Y): HA 4.346 4.346 4.184 0.162 RESID 56 (Y): C 177.909 177.909 176.696 1.213 RESID 56 (Y): CA 61.147 61.147 61.822 -0.675 RESID 56 (Y): CB 37.981 37.981 38.387 -0.406 RESID 56 (Y): H 7.697 7.697 8.139 -0.442 RESID 57 (L): N 118.703 118.703 117.778 0.925 RESID 57 (L): HA 3.914 3.914 4.054 -0.140 RESID 57 (L): C 180.087 180.087 178.426 1.661 RESID 57 (L): CA 57.780 57.780 56.952 0.828 RESID 57 (L): CB 42.026 42.026 42.244 -0.218 RESID 57 (L): H 8.909 8.909 7.793 1.116 RESID 58 (Y): N 120.667 120.667 116.699 3.968 RESID 58 (Y): HA 4.209 4.209 4.536 -0.327 RESID 58 (Y): C 177.511 177.511 175.772 1.739 RESID 58 (Y): CA 61.641 61.641 59.642 2.000 RESID 58 (Y): H 8.971 8.971 7.918 1.053 RESID 59 (Q): N 119.344 119.344 118.615 0.729 RESID 59 (Q): HA 4.668 4.668 4.587 0.081 RESID 59 (Q): C 179.270 179.270 175.933 3.337 RESID 59 (Q): H 8.378 8.378 8.092 0.286 RESID 67 (F): HA 4.852 4.852 4.242 0.610 RESID 67 (F): C 175.889 175.889 175.953 -0.064 RESID 67 (F): CA 55.576 55.576 59.257 -3.681 RESID 67 (F): CB 42.444 42.444 39.070 3.374 RESID 68 (N): N 120.775 120.775 117.327 3.448 RESID 68 (N): C 175.338 175.338 174.765 0.573 RESID 68 (N): CA 55.092 55.092 53.219 1.873 RESID 68 (N): CB 40.006 40.006 39.320 0.686 RESID 68 (N): H 9.560 9.560 8.063 1.497 RESID 69 (T): N 127.914 127.914 118.789 9.125 RESID 69 (T): HA 4.732 4.732 4.344 0.388 RESID 69 (T): C 173.530 173.530 175.766 -2.236 RESID 69 (T): CA 58.877 58.877 62.655 -3.778 RESID 69 (T): CB 73.620 73.620 69.705 3.915 RESID 69 (T): H 7.237 7.237 8.515 -1.278 RESID 70 (L): N 122.013 122.013 129.677 -7.664 RESID 70 (L): HA 3.005 3.005 4.202 -1.197 RESID 70 (L): C 178.252 178.252 177.779 0.473 RESID 70 (L): CA 56.721 56.721 57.315 -0.593 RESID 70 (L): CB 41.199 41.199 41.435 -0.236 RESID 70 (L): H 8.614 8.614 8.886 -0.272 RESID 71 (T): N 114.041 114.041 115.189 -1.148 RESID 71 (T): HA 3.620 3.620 3.869 -0.249 RESID 71 (T): C 175.400 175.400 176.355 -0.955 RESID 71 (T): CA 66.405 66.405 67.784 -1.379 RESID 71 (T): CB 68.517 68.517 68.185 0.332 RESID 71 (T): H 7.694 7.694 8.176 -0.482 RESID 72 (E): N 120.141 120.141 121.290 -1.149 RESID 72 (E): HA 3.997 3.997 3.988 0.009 RESID 72 (E): C 178.982 178.982 177.988 0.994 RESID 72 (E): CA 59.250 59.250 59.133 0.117 RESID 72 (E): CB 30.907 30.907 28.938 1.969 RESID 72 (E): H 7.514 7.514 7.688 -0.174 RESID 73 (A): N 123.400 123.400 122.856 0.544 RESID 73 (A): HA 2.167 2.167 3.485 -1.318 RESID 73 (A): C 178.959 178.959 179.327 -0.368 RESID 73 (A): CA 54.323 54.323 54.827 -0.504 RESID 73 (A): CB 17.561 17.561 17.942 -0.381 RESID 73 (A): H 6.788 6.788 7.564 -0.776 RESID 74 (R): N 116.272 116.272 118.941 -2.669 RESID 74 (R): HA 3.887 3.887 4.123 -0.236 RESID 74 (R): C 179.230 179.230 178.207 1.023 RESID 74 (R): CA 60.442 60.442 59.608 0.834 RESID 74 (R): CB 29.878 29.878 30.251 -0.373 RESID 74 (R): H 8.145 8.145 8.226 -0.081 RESID 75 (D): N 120.487 120.487 118.318 2.169 RESID 75 (D): HA 4.446 4.446 4.482 -0.036 RESID 75 (D): C 178.040 178.040 177.819 0.221 RESID 75 (D): CA 57.166 57.166 56.959 0.207 RESID 75 (D): CB 39.687 39.687 40.813 -1.126 RESID 75 (D): H 8.594 8.594 8.288 0.306 RESID 76 (A): N 122.773 122.773 122.603 0.170 RESID 76 (A): HA 4.345 4.345 4.079 0.266 RESID 76 (A): C 181.221 181.221 179.657 1.564 RESID 76 (A): CA 55.245 55.245 55.017 0.228 RESID 76 (A): CB 18.316 18.316 18.539 -0.223 RESID 76 (A): H 7.668 7.668 7.721 -0.053 RESID 77 (I): N 120.254 120.254 118.949 1.305 RESID 77 (I): HA 3.632 3.632 3.646 -0.014 RESID 77 (I): C 176.567 176.567 177.722 -1.155 RESID 77 (I): CA 66.365 66.365 64.912 1.453 RESID 77 (I): CB 37.947 37.947 37.656 0.291 RESID 77 (I): H 7.724 7.724 8.351 -0.627 RESID 78 (K): N 122.773 122.773 119.989 2.784 RESID 78 (K): HA 4.265 4.265 3.935 0.330 RESID 78 (K): C 178.382 178.382 178.651 -0.269 RESID 78 (K): CA 60.442 60.442 59.671 0.771 RESID 78 (K): CB 33.021 33.021 31.740 1.281 RESID 78 (K): H 8.465 8.465 8.298 0.167 RESID 79 (D): N 118.165 118.165 121.418 -3.253 RESID 79 (D): HA 4.353 4.353 4.504 -0.151 RESID 79 (D): C 179.289 179.289 178.527 0.762 RESID 79 (D): CA 57.245 57.245 57.469 -0.224 RESID 79 (D): H 8.541 8.541 8.402 0.139 RESID 80 (A): N 122.362 122.362 122.709 -0.347 RESID 80 (A): HA 4.340 4.340 4.300 0.040 RESID 80 (A): C 179.265 179.265 180.298 -1.033 RESID 80 (A): CA 54.979 54.979 55.124 -0.145 RESID 80 (A): CB 18.254 18.254 18.632 -0.378 RESID 80 (A): H 7.727 7.727 8.040 -0.313 RESID 81 (Y): N 118.882 118.882 118.800 0.082 RESID 81 (Y): HA 4.115 4.115 4.225 -0.110 RESID 81 (Y): C 178.146 178.146 178.451 -0.305 RESID 81 (Y): CA 61.635 61.635 59.924 1.711 RESID 81 (Y): CB 38.115 38.115 38.009 0.106 RESID 81 (Y): H 9.037 9.037 8.826 0.211 RESID 82 (E): N 116.630 116.630 118.146 -1.516 RESID 82 (E): HA 3.816 3.816 4.113 -0.297 RESID 82 (E): C 178.664 178.664 178.122 0.542 RESID 82 (E): CA 59.304 59.304 58.795 0.509 RESID 82 (E): CB 28.848 28.848 29.726 -0.878 RESID 82 (E): H 8.854 8.854 8.325 0.529 RESID 83 (S): N 114.004 114.004 115.176 -1.172 RESID 83 (S): HA 4.164 4.164 4.249 -0.085 RESID 83 (S): C 174.387 174.387 175.975 -1.588 RESID 83 (S): CA 61.038 61.038 61.146 -0.108 RESID 83 (S): CB 63.152 63.152 63.660 -0.508 RESID 83 (S): H 7.573 7.573 8.328 -0.755 RESID 84 (Y): N 117.323 117.323 118.642 -1.319 RESID 84 (Y): HA 4.595 4.595 4.557 0.038 RESID 84 (Y): C 174.434 174.434 175.636 -1.202 RESID 84 (Y): CA 58.871 58.871 58.985 -0.114 RESID 84 (Y): CB 41.746 41.746 39.770 1.976 RESID 84 (Y): H 7.319 7.319 7.941 -0.622 RESID 85 (C): N 118.762 118.762 118.744 0.018 RESID 85 (C): HA 3.940 3.940 4.024 -0.084 RESID 85 (C): C 176.178 176.178 176.199 -0.021 RESID 85 (C): CA 58.817 58.817 61.660 -2.843 RESID 85 (C): CB 26.042 26.042 28.395 -2.353 RESID 85 (C): H 7.670 7.670 8.034 -0.364 RESID 86 (G): N 113.730 113.730 114.716 -0.986 RESID 86 (G): C 174.587 174.587 173.449 1.138 RESID 86 (G): CA 45.214 45.214 44.899 0.315 RESID 86 (G): H 10.799 10.799 8.689 2.110 RESID 87 (I): N 122.743 122.743 118.229 4.514 RESID 87 (I): HA 4.291 4.291 4.649 -0.358 RESID 87 (I): C 174.340 174.340 173.996 0.344 RESID 87 (I): CA 60.968 60.968 59.327 1.641 RESID 87 (I): CB 35.512 35.512 38.737 -3.225 RESID 87 (I): H 8.023 8.023 8.427 -0.404 RESID 88 (D): N 125.059 125.059 124.997 0.062 RESID 88 (D): HA 4.750 4.750 4.818 -0.068 RESID 88 (D): C 175.895 175.895 175.586 0.309 RESID 88 (D): CA 54.319 54.319 53.925 0.394 RESID 88 (D): CB 41.692 41.692 41.585 0.107 RESID 88 (D): H 8.127 8.127 8.815 -0.688 RESID 89 (D): N 117.971 117.971 118.915 -0.944 RESID 89 (D): HA 4.822 4.822 4.564 0.258 RESID 89 (D): C 174.069 174.069 174.896 -0.827 RESID 89 (D): CA 52.369 52.369 52.661 -0.292 RESID 89 (D): CB 43.625 43.625 43.214 0.411 RESID 89 (D): H 7.617 7.617 7.674 -0.057 RESID 90 (C): N 126.238 126.238 123.803 2.435 RESID 90 (C): C 175.636 175.636 175.099 0.537 RESID 90 (C): CA 56.215 56.215 57.302 -1.087 RESID 90 (C): H 8.936 8.936 8.561 0.375 RESID 91 (P): HA 4.460 4.460 4.279 0.181 RESID 91 (P): C 178.629 178.629 178.056 0.573 RESID 91 (P): CA 64.614 64.614 64.951 -0.337 RESID 91 (P): CB 32.208 32.208 32.186 0.022 RESID 92 (Q): N 119.363 119.363 116.893 2.470 RESID 92 (Q): HA 4.060 4.060 4.104 -0.044 RESID 92 (Q): C 178.181 178.181 178.216 -0.035 RESID 92 (Q): CA 57.837 57.837 58.783 -0.946 RESID 92 (Q): CB 28.252 28.252 27.182 1.070 RESID 92 (Q): H 8.253 8.253 8.809 -0.556 RESID 93 (C): N 124.725 124.725 117.246 7.479 RESID 93 (C): HA 4.269 4.269 4.784 -0.515 RESID 93 (C): C 177.180 177.180 176.307 0.873 RESID 93 (C): CA 64.366 64.366 61.077 3.289 RESID 93 (C): CB 30.379 30.379 26.429 3.950 RESID 93 (C): H 8.581 8.581 7.977 0.604 RESID 94 (S): N 113.467 113.467 113.706 -0.239 RESID 94 (S): HA 4.277 4.277 4.455 -0.178 RESID 94 (S): C 174.481 174.481 175.333 -0.852 RESID 94 (S): CA 59.432 59.432 60.593 -1.161 RESID 94 (S): CB 63.217 63.217 63.030 0.187 RESID 94 (S): H 7.753 7.753 7.874 -0.121 RESID 95 (K): N 121.369 121.369 119.596 1.773 RESID 95 (K): HA 4.211 4.211 4.419 -0.208 RESID 95 (K): C 176.237 176.237 175.475 0.762 RESID 95 (K): CA 56.622 56.622 56.581 0.041 RESID 95 (K): CB 32.756 32.756 34.169 -1.413 RESID 95 (K): H 7.520 7.520 7.861 -0.341 RESID 96 (Y): N 121.000 121.000 118.135 2.865 RESID 96 (Y): HA 4.559 4.559 4.607 -0.048 RESID 96 (Y): C 175.577 175.577 173.389 2.188 RESID 96 (Y): CA 58.039 58.039 56.942 1.097 RESID 96 (Y): CB 38.694 38.694 42.172 -3.478 RESID 96 (Y): H 8.005 8.005 7.887 0.118 RESID 97 (I): N 123.003 123.003 123.566 -0.563 RESID 97 (I): HA 4.120 4.120 4.369 -0.249 RESID 97 (I): C 175.194 175.194 173.741 1.453 RESID 97 (I): CA 60.929 60.929 60.110 0.819 RESID 97 (I): CB 39.044 39.044 40.709 -1.665 RESID 97 (I): H 7.832 7.832 7.650 0.182 RESID 98 (D): N 125.070 125.070 128.775 -3.705 RESID 98 (D): HA 4.627 4.627 4.698 -0.071 RESID 98 (D): C 174.976 174.976 176.122 -1.146 RESID 98 (D): CA 54.184 54.184 53.361 0.822 RESID 98 (D): CB 41.502 41.502 40.591 0.911 RESID 98 (D): H 8.245 8.245 8.540 -0.295 N HA C CA CB H RESID 17 (E): -0.639 0.050 ----- ----- ----- 0.189 RESID 18 (Q): 2.367 -0.150 ----- ----- ----- 0.210 RESID 19 (W): -0.536 -0.325 1.533 1.815 0.514 0.639 RESID 20 (A): 0.862 0.048 1.456 0.744 0.510 1.342 RESID 21 (M): 0.076 0.424 1.009 -0.887 -2.278 1.195 RESID 22 (Q): -0.233 0.273 2.361 -1.011 -0.264 0.493 RESID 23 (T): 0.763 -0.135 1.099 0.250 -0.616 -0.181 RESID 24 (L): 3.816 -0.026 0.105 0.815 -0.373 0.530 RESID 25 (M): 2.610 0.211 2.833 -1.631 -0.188 0.201 RESID 26 (G): 2.812 ----- -1.059 0.504 ----- 0.531 RESID 27 (S): -5.652 0.203 -0.075 -0.804 1.259 -0.290 RESID 28 (G): 0.545 ----- -1.043 0.042 ----- -0.264 RESID 29 (V): 1.554 0.788 1.163 1.166 0.279 0.151 RESID 30 (L): -0.839 1.047 -0.318 -1.245 -0.617 0.036 RESID 31 (A): 1.040 -0.150 -0.497 0.210 1.292 0.730 RESID 32 (R): -2.923 0.758 2.554 -0.037 -1.229 0.003 RESID 33 (C): 3.760 -0.393 -0.983 1.943 -2.106 -0.142 RESID 34 (R): 0.221 -0.147 0.978 0.197 0.552 -0.224 RESID 35 (I): 6.387 -0.178 1.386 1.325 -0.048 1.785 RESID 36 (H): 3.004 -0.326 ----- ----- 0.368 0.375 RESID 37 (N): -0.066 -0.272 -1.376 2.554 -0.074 -0.297 RESID 38 (D): -5.206 -0.433 0.874 -0.027 -0.339 0.506 RESID 39 (V): 4.213 0.044 -0.833 2.378 -1.107 1.002 RESID 40 (I): 4.901 0.165 -0.193 1.064 -1.896 0.402 RESID 41 (L): -2.426 -0.035 0.508 -0.167 -0.834 0.184 RESID 42 (D): -2.898 0.231 0.503 -0.892 -0.072 0.141 RESID 43 (S): 3.087 -0.280 0.949 1.197 1.002 -0.134 RESID 44 (G): 1.881 ----- 0.582 0.234 ----- 0.406 RESID 45 (N): 2.216 -0.157 0.055 1.176 -0.607 0.652 RESID 46 (D): 1.468 -0.141 0.484 -0.157 1.558 -0.129 RESID 47 (A): -4.154 -0.506 -0.702 -0.431 -2.688 0.200 RESID 48 (S): 0.829 -0.250 ----- 0.833 ----- 0.570 RESID 49 (S): ----- ----- 0.303 0.091 ----- ----- RESID 50 (A): 0.906 -0.279 -1.271 0.168 0.480 0.019 RESID 51 (Y): -0.870 0.029 1.313 -0.630 -1.113 -0.976 RESID 52 (K): -0.499 -0.087 0.033 0.578 ----- -0.122 RESID 53 (L): 2.674 0.133 -0.565 0.281 0.060 -0.626 RESID 54 (G): 20.497 ----- -1.178 0.636 ----- 0.339 RESID 55 (T): 1.316 0.238 -0.959 0.909 ----- -0.455 RESID 56 (Y): -1.328 0.162 1.213 -0.675 -0.406 -0.442 RESID 57 (L): 0.925 -0.140 1.661 0.828 -0.218 1.116 RESID 58 (Y): 3.968 -0.327 1.739 2.000 ----- 1.053 RESID 59 (Q): 0.729 0.081 3.337 ----- ----- 0.286 RESID 67 (F): ----- 0.610 -0.064 -3.681 3.374 ----- RESID 68 (N): 3.448 ----- 0.573 1.873 0.686 1.497 RESID 69 (T): 9.125 0.388 -2.236 -3.778 3.915 -1.278 RESID 70 (L): -7.664 -1.197 0.473 -0.593 -0.236 -0.272 RESID 71 (T): -1.148 -0.249 -0.955 -1.379 0.332 -0.482 RESID 72 (E): -1.149 0.009 0.994 0.117 1.969 -0.174 RESID 73 (A): 0.544 -1.318 -0.368 -0.504 -0.381 -0.776 RESID 74 (R): -2.669 -0.236 1.023 0.834 -0.373 -0.081 RESID 75 (D): 2.169 -0.036 0.221 0.207 -1.126 0.306 RESID 76 (A): 0.170 0.266 1.564 0.228 -0.223 -0.053 RESID 77 (I): 1.305 -0.014 -1.155 1.453 0.291 -0.627 RESID 78 (K): 2.784 0.330 -0.269 0.771 1.281 0.167 RESID 79 (D): -3.253 -0.151 0.762 -0.224 ----- 0.139 RESID 80 (A): -0.347 0.040 -1.033 -0.145 -0.378 -0.313 RESID 81 (Y): 0.082 -0.110 -0.305 1.711 0.106 0.211 RESID 82 (E): -1.516 -0.297 0.542 0.509 -0.878 0.529 RESID 83 (S): -1.172 -0.085 -1.588 -0.108 -0.508 -0.755 RESID 84 (Y): -1.319 0.038 -1.202 -0.114 1.976 -0.622 RESID 85 (C): 0.018 -0.084 -0.021 -2.843 -2.353 -0.364 RESID 86 (G): -0.986 ----- 1.138 0.315 ----- 2.110 RESID 87 (I): 4.514 -0.358 0.344 1.641 -3.225 -0.404 RESID 88 (D): 0.062 -0.068 0.309 0.394 0.107 -0.688 RESID 89 (D): -0.944 0.258 -0.827 -0.292 0.411 -0.057 RESID 90 (C): 2.435 ----- 0.537 -1.087 ----- 0.375 RESID 91 (P): ----- 0.181 0.573 -0.337 0.022 ----- RESID 92 (Q): 2.470 -0.044 -0.035 -0.946 1.070 -0.556 RESID 93 (C): 7.479 -0.515 0.873 3.289 3.950 0.604 RESID 94 (S): -0.239 -0.178 -0.852 -1.161 0.187 -0.121 RESID 95 (K): 1.773 -0.208 0.762 0.041 -1.413 -0.341 RESID 96 (Y): 2.865 -0.048 2.188 1.097 -3.478 0.118 RESID 97 (I): -0.563 -0.249 1.453 0.819 -1.665 0.182 RESID 98 (D): -3.705 -0.071 -1.146 0.822 0.911 -0.295 DATA CS_STAT_INFO N RMS: 3.776 ppm Count: 72 Average Difference: -0.913 +/- 3.690 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 78 Average Difference: 0.013 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 71 Average Difference: -0.299 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 71 Average Difference: -0.201 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 60 Average Difference: 0.081 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 72 Average Difference: -0.125 +/- 0.622 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.257 0.073 RESID 17 (E): N 119.126 119.126 118.070 1.056 RESID 17 (E): HA 4.329 4.329 4.151 0.178 RESID 17 (E): H 8.422 8.422 8.666 -0.244 RESID 18 (Q): N 120.450 120.450 119.689 0.761 RESID 18 (Q): HA 4.081 4.081 4.202 -0.121 RESID 18 (Q): H 8.729 8.729 7.755 0.974 RESID 19 (W): N 121.902 121.902 121.426 0.476 RESID 19 (W): HA 4.125 4.125 4.364 -0.239 RESID 19 (W): C 179.400 179.400 177.684 1.716 RESID 19 (W): CA 62.361 62.361 60.299 2.062 RESID 19 (W): CB 29.938 29.938 28.532 1.406 RESID 19 (W): H 8.561 8.561 7.682 0.879 RESID 20 (A): N 122.759 122.759 122.750 0.009 RESID 20 (A): HA 3.815 3.815 3.329 0.486 RESID 20 (A): C 180.433 180.433 178.804 1.629 RESID 20 (A): CA 55.619 55.619 54.463 1.156 RESID 20 (A): CB 18.474 18.474 17.583 0.891 RESID 20 (A): H 8.828 8.828 7.791 1.037 RESID 21 (M): N 117.474 117.474 117.286 0.188 RESID 21 (M): HA 4.479 4.479 4.003 0.476 RESID 21 (M): C 178.744 178.744 177.882 0.862 RESID 21 (M): CA 56.778 56.778 58.086 -1.308 RESID 21 (M): CB 29.956 29.956 32.182 -2.226 RESID 21 (M): H 8.702 8.702 8.113 0.589 RESID 22 (Q): N 119.738 119.738 119.952 -0.214 RESID 22 (Q): HA 4.025 4.025 3.885 0.140 RESID 22 (Q): C 180.104 180.104 177.751 2.353 RESID 22 (Q): CA 58.872 58.872 59.606 -0.734 RESID 22 (Q): CB 27.880 27.880 28.306 -0.426 RESID 22 (Q): H 8.531 8.531 8.284 0.247 RESID 23 (T): N 117.049 117.049 116.265 0.784 RESID 23 (T): HA 3.715 3.715 4.002 -0.287 RESID 23 (T): C 177.477 177.477 176.457 1.020 RESID 23 (T): CA 66.380 66.380 65.166 1.214 RESID 23 (T): CB 67.579 67.579 68.169 -0.590 RESID 23 (T): H 7.752 7.752 7.755 -0.003 RESID 24 (L): N 125.735 125.735 122.333 3.402 RESID 24 (L): HA 3.731 3.731 3.895 -0.164 RESID 24 (L): C 178.544 178.544 179.401 -0.857 RESID 24 (L): CA 58.882 58.882 58.230 0.652 RESID 24 (L): CB 41.550 41.550 41.838 -0.288 RESID 24 (L): H 7.886 7.886 7.336 0.550 RESID 25 (M): N 118.622 118.622 116.865 1.757 RESID 25 (M): HA 4.717 4.717 4.515 0.202 RESID 25 (M): C 181.465 181.465 178.248 3.217 RESID 25 (M): CA 55.604 55.604 58.285 -2.681 RESID 25 (M): CB 32.071 32.071 32.863 -0.792 RESID 25 (M): H 8.619 8.619 8.479 0.140 RESID 26 (G): N 110.755 110.755 107.640 3.115 RESID 26 (G): C 174.662 174.662 175.914 -1.252 RESID 26 (G): CA 46.788 46.788 46.194 0.594 RESID 26 (G): H 8.953 8.953 8.025 0.928 RESID 27 (S): N 109.977 109.977 115.819 -5.842 RESID 27 (S): HA 4.422 4.422 4.322 0.100 RESID 27 (S): C 175.612 175.612 175.276 0.336 RESID 27 (S): CA 58.309 58.309 58.942 -0.633 RESID 27 (S): CB 64.423 64.423 63.470 0.953 RESID 27 (S): H 7.335 7.335 7.731 -0.396 RESID 28 (G): N 110.105 110.105 107.984 2.121 RESID 28 (G): C 174.029 174.029 174.731 -0.702 RESID 28 (G): CA 45.371 45.371 45.375 -0.004 RESID 28 (G): H 7.536 7.536 7.880 -0.344 RESID 29 (V): N 121.444 121.444 119.411 2.033 RESID 29 (V): HA 4.720 4.720 3.886 0.834 RESID 29 (V): C 177.149 177.149 175.976 1.173 RESID 29 (V): CA 66.474 66.474 64.814 1.659 RESID 29 (V): CB 32.694 32.694 32.202 0.492 RESID 29 (V): H 7.738 7.738 7.566 0.172 RESID 30 (L): N 115.594 115.594 116.235 -0.641 RESID 30 (L): HA 5.349 5.349 4.333 1.016 RESID 30 (L): C 174.427 174.427 174.665 -0.238 RESID 30 (L): CA 52.231 52.231 53.405 -1.174 RESID 30 (L): CB 43.525 43.525 44.501 -0.976 RESID 30 (L): H 7.090 7.090 7.251 -0.161 RESID 31 (A): N 122.020 122.020 120.826 1.194 RESID 31 (A): HA 4.539 4.539 4.731 -0.192 RESID 31 (A): C 175.130 175.130 175.172 -0.042 RESID 31 (A): CA 50.963 50.963 51.020 -0.057 RESID 31 (A): CB 22.314 22.314 21.579 0.735 RESID 31 (A): H 8.981 8.981 8.729 0.252 RESID 32 (R): N 118.606 118.606 120.037 -1.431 RESID 32 (R): HA 5.342 5.342 4.562 0.780 RESID 32 (R): C 178.051 178.051 175.231 2.820 RESID 32 (R): CA 54.543 54.543 54.243 0.300 RESID 32 (R): CB 31.485 31.485 32.186 -0.701 RESID 32 (R): H 8.223 8.223 8.104 0.119 RESID 33 (C): N 125.750 125.750 122.644 3.106 RESID 33 (C): HA 4.117 4.117 4.544 -0.427 RESID 33 (C): C 175.978 175.978 177.092 -1.114 RESID 33 (C): CA 60.620 60.620 58.870 1.750 RESID 33 (C): CB 27.213 27.213 29.433 -2.220 RESID 33 (C): H 8.314 8.314 8.532 -0.218 RESID 34 (R): N 128.053 128.053 127.510 0.543 RESID 34 (R): HA 3.926 3.926 4.024 -0.098 RESID 34 (R): C 176.565 176.565 175.949 0.616 RESID 34 (R): CA 58.719 58.719 58.478 0.241 RESID 34 (R): CB 30.159 30.159 29.429 0.730 RESID 34 (R): H 8.578 8.578 8.589 -0.011 RESID 35 (I): N 122.502 122.502 116.207 6.295 RESID 35 (I): HA 3.843 3.843 3.996 -0.153 RESID 35 (I): C 176.028 176.028 174.667 1.361 RESID 35 (I): CA 62.035 62.035 60.327 1.708 RESID 35 (I): CB 39.125 39.125 38.894 0.231 RESID 35 (I): H 8.932 8.932 7.128 1.804 RESID 36 (H): N 121.974 121.974 120.177 1.797 RESID 36 (H): HA 4.569 4.569 4.810 -0.241 RESID 36 (H): CB 31.187 31.187 29.771 1.416 RESID 36 (H): H 8.078 8.078 7.648 0.430 RESID 37 (N): N 119.433 119.433 120.514 -1.081 RESID 37 (N): HA 4.399 4.399 4.710 -0.311 RESID 37 (N): C 173.906 173.906 175.656 -1.750 RESID 37 (N): CA 56.407 56.407 54.559 1.848 RESID 37 (N): CB 39.331 39.331 39.271 0.060 RESID 37 (N): H 8.386 8.386 8.605 -0.219 RESID 38 (D): N 112.673 112.673 119.720 -7.047 RESID 38 (D): HA 4.385 4.385 4.622 -0.237 RESID 38 (D): C 175.841 175.841 175.678 0.163 RESID 38 (D): CA 53.983 53.983 54.670 -0.687 RESID 38 (D): CB 40.263 40.263 40.865 -0.602 RESID 38 (D): H 8.880 8.880 8.547 0.333 RESID 39 (V): N 124.385 124.385 118.816 5.569 RESID 39 (V): HA 3.944 3.944 4.005 -0.061 RESID 39 (V): C 173.731 173.731 175.389 -1.658 RESID 39 (V): CA 63.514 63.514 62.119 1.395 RESID 39 (V): CB 32.408 32.408 33.305 -0.897 RESID 39 (V): H 8.253 8.253 7.774 0.479 RESID 40 (I): N 128.130 128.130 123.324 4.806 RESID 40 (I): HA 4.222 4.222 4.121 0.101 RESID 40 (I): C 174.090 174.090 173.805 0.285 RESID 40 (I): CA 60.635 60.635 58.655 1.980 RESID 40 (I): CB 38.281 38.281 39.917 -1.636 RESID 40 (I): H 7.836 7.836 7.504 0.332 RESID 41 (L): N 124.924 124.924 127.289 -2.365 RESID 41 (L): HA 4.884 4.884 4.899 -0.015 RESID 41 (L): C 175.989 175.989 175.238 0.751 RESID 41 (L): CA 52.654 52.654 53.088 -0.434 RESID 41 (L): CB 45.122 45.122 45.283 -0.161 RESID 41 (L): H 8.836 8.836 8.668 0.168 RESID 42 (D): N 119.247 119.247 123.127 -3.880 RESID 42 (D): HA 4.858 4.858 4.439 0.419 RESID 42 (D): C 176.128 176.128 175.453 0.675 RESID 42 (D): CA 53.328 53.328 54.767 -1.439 RESID 42 (D): CB 41.408 41.408 41.869 -0.461 RESID 42 (D): H 8.725 8.725 8.589 0.136 RESID 43 (S): N 123.344 123.344 120.463 2.881 RESID 43 (S): HA 4.178 4.178 4.514 -0.336 RESID 43 (S): C 176.291 176.291 174.841 1.450 RESID 43 (S): CA 60.431 60.431 58.689 1.742 RESID 43 (S): CB 64.943 64.943 63.617 1.326 RESID 43 (S): H 8.462 8.462 8.600 -0.138 RESID 44 (G): N 112.184 112.184 108.667 3.517 RESID 44 (G): C 174.525 174.525 174.337 0.188 RESID 44 (G): CA 45.368 45.368 45.027 0.341 RESID 44 (G): H 9.230 9.230 8.602 0.628 RESID 45 (N): N 119.774 119.774 118.133 1.641 RESID 45 (N): HA 4.681 4.681 4.857 -0.176 RESID 45 (N): C 174.866 174.866 173.856 1.010 RESID 45 (N): CA 52.807 52.807 52.227 0.580 RESID 45 (N): CB 39.241 39.241 40.285 -1.044 RESID 45 (N): H 8.486 8.486 8.027 0.459 RESID 46 (D): N 120.223 120.223 118.525 1.698 RESID 46 (D): HA 4.367 4.367 4.421 -0.054 RESID 46 (D): C 177.272 177.272 176.419 0.853 RESID 46 (D): CA 54.869 54.869 54.544 0.326 RESID 46 (D): CB 42.461 42.461 40.379 2.082 RESID 46 (D): H 8.387 8.387 8.513 -0.126 RESID 47 (A): N 126.587 126.587 128.492 -1.905 RESID 47 (A): HA 3.741 3.741 3.985 -0.244 RESID 47 (A): C 177.980 177.980 177.719 0.261 RESID 47 (A): CA 53.866 53.866 53.371 0.495 RESID 47 (A): CB 16.554 16.554 18.198 -1.644 RESID 47 (A): H 8.747 8.747 8.497 0.250 RESID 48 (S): N 115.463 115.463 115.205 0.258 RESID 48 (S): HA 4.203 4.203 3.968 0.235 RESID 48 (S): CA 61.994 61.994 61.404 0.590 RESID 48 (S): H 8.973 8.973 8.212 0.761 RESID 49 (S): C 176.587 176.587 175.999 0.588 RESID 49 (S): CA 62.279 62.279 61.517 0.762 RESID 50 (A): N 125.775 125.775 124.507 1.268 RESID 50 (A): HA 4.076 4.076 4.465 -0.389 RESID 50 (A): C 179.125 179.125 180.740 -1.615 RESID 50 (A): CA 54.822 54.822 54.606 0.215 RESID 50 (A): CB 18.834 18.834 18.444 0.390 RESID 50 (A): H 7.620 7.620 7.432 0.188 RESID 51 (Y): N 117.562 117.562 118.930 -1.368 RESID 51 (Y): HA 4.275 4.275 4.260 0.015 RESID 51 (Y): C 179.622 179.622 178.307 1.315 RESID 51 (Y): CA 60.966 60.966 58.918 2.048 RESID 51 (Y): CB 36.803 36.803 37.684 -0.881 RESID 51 (Y): H 7.397 7.397 8.637 -1.240 RESID 52 (K): N 121.441 121.441 120.845 0.596 RESID 52 (K): HA 4.103 4.103 4.134 -0.031 RESID 52 (K): C 179.041 179.041 179.279 -0.238 RESID 52 (K): CA 59.827 59.827 59.707 0.120 RESID 52 (K): H 8.332 8.332 8.344 -0.012 RESID 53 (L): N 122.286 122.286 119.458 2.828 RESID 53 (L): HA 4.376 4.376 4.243 0.133 RESID 53 (L): C 178.373 178.373 178.559 -0.186 RESID 53 (L): CA 57.863 57.863 57.645 0.218 RESID 53 (L): CB 41.288 41.288 41.752 -0.465 RESID 53 (L): H 7.671 7.671 8.643 -0.972 RESID 54 (G): N 127.824 127.824 106.510 21.314 RESID 54 (G): C 174.865 174.865 175.648 -0.783 RESID 54 (G): CA 47.971 47.971 47.405 0.566 RESID 54 (G): H 9.020 9.020 8.598 0.422 RESID 55 (T): N 117.961 117.961 118.459 -0.498 RESID 55 (T): HA 4.445 4.445 4.209 0.236 RESID 55 (T): C 175.188 175.188 176.022 -0.834 RESID 55 (T): CA 67.593 67.593 66.424 1.169 RESID 55 (T): H 8.123 8.123 8.331 -0.208 RESID 56 (Y): N 122.294 122.294 122.999 -0.705 RESID 56 (Y): HA 4.346 4.346 4.172 0.174 RESID 56 (Y): C 177.909 177.909 177.111 0.798 RESID 56 (Y): CA 61.147 61.147 60.727 0.420 RESID 56 (Y): CB 37.981 37.981 38.079 -0.098 RESID 56 (Y): H 7.697 7.697 8.107 -0.410 RESID 57 (L): N 118.703 118.703 118.272 0.431 RESID 57 (L): HA 3.914 3.914 3.690 0.224 RESID 57 (L): C 180.087 180.087 178.310 1.777 RESID 57 (L): CA 57.780 57.780 57.133 0.647 RESID 57 (L): CB 42.026 42.026 41.529 0.497 RESID 57 (L): H 8.909 8.909 7.898 1.011 RESID 58 (Y): N 120.667 120.667 113.642 7.025 RESID 58 (Y): HA 4.209 4.209 4.142 0.067 RESID 58 (Y): C 177.511 177.511 176.483 1.028 RESID 58 (Y): CA 61.641 61.641 60.454 1.187 RESID 58 (Y): H 8.971 8.971 7.908 1.063 RESID 59 (Q): N 119.344 119.344 117.369 1.975 RESID 59 (Q): HA 4.668 4.668 4.531 0.137 RESID 59 (Q): C 179.270 179.270 173.873 5.397 RESID 59 (Q): H 8.378 8.378 7.840 0.538 RESID 67 (F): HA 4.852 4.852 4.703 0.149 RESID 67 (F): C 175.889 175.889 173.281 2.608 RESID 67 (F): CA 55.576 55.576 56.204 -0.628 RESID 67 (F): CB 42.444 42.444 40.097 2.347 RESID 68 (N): N 120.775 120.775 121.293 -0.518 RESID 68 (N): C 175.338 175.338 174.722 0.616 RESID 68 (N): CA 55.092 55.092 52.480 2.612 RESID 68 (N): CB 40.006 40.006 39.393 0.613 RESID 68 (N): H 9.560 9.560 8.382 1.178 RESID 69 (T): N 127.914 127.914 117.642 10.272 RESID 69 (T): HA 4.732 4.732 4.286 0.446 RESID 69 (T): C 173.530 173.530 175.374 -1.844 RESID 69 (T): CA 58.877 58.877 62.437 -3.560 RESID 69 (T): CB 73.620 73.620 69.550 4.070 RESID 69 (T): H 7.237 7.237 8.189 -0.952 RESID 70 (L): N 122.013 122.013 129.987 -7.974 RESID 70 (L): HA 3.005 3.005 4.292 -1.287 RESID 70 (L): C 178.252 178.252 177.940 0.312 RESID 70 (L): CA 56.721 56.721 57.166 -0.445 RESID 70 (L): CB 41.199 41.199 41.708 -0.509 RESID 70 (L): H 8.614 8.614 8.967 -0.353 RESID 71 (T): N 114.041 114.041 114.414 -0.373 RESID 71 (T): HA 3.620 3.620 3.762 -0.142 RESID 71 (T): C 175.400 175.400 176.479 -1.079 RESID 71 (T): CA 66.405 66.405 66.793 -0.389 RESID 71 (T): CB 68.517 68.517 68.230 0.287 RESID 71 (T): H 7.694 7.694 8.273 -0.579 RESID 72 (E): N 120.141 120.141 120.879 -0.738 RESID 72 (E): HA 3.997 3.997 3.895 0.102 RESID 72 (E): C 178.982 178.982 178.144 0.838 RESID 72 (E): CA 59.250 59.250 59.832 -0.582 RESID 72 (E): CB 30.907 30.907 29.319 1.588 RESID 72 (E): H 7.514 7.514 7.566 -0.052 RESID 73 (A): N 123.400 123.400 121.953 1.447 RESID 73 (A): HA 2.167 2.167 3.404 -1.237 RESID 73 (A): C 178.959 178.959 179.273 -0.314 RESID 73 (A): CA 54.323 54.323 54.834 -0.511 RESID 73 (A): CB 17.561 17.561 17.916 -0.355 RESID 73 (A): H 6.788 6.788 7.170 -0.382 RESID 74 (R): N 116.272 116.272 117.569 -1.297 RESID 74 (R): HA 3.887 3.887 3.622 0.265 RESID 74 (R): C 179.230 179.230 178.077 1.153 RESID 74 (R): CA 60.442 60.442 59.185 1.257 RESID 74 (R): CB 29.878 29.878 29.759 0.119 RESID 74 (R): H 8.145 8.145 8.480 -0.335 RESID 75 (D): N 120.487 120.487 119.487 1.000 RESID 75 (D): HA 4.446 4.446 4.376 0.070 RESID 75 (D): C 178.040 178.040 178.047 -0.007 RESID 75 (D): CA 57.166 57.166 57.013 0.153 RESID 75 (D): CB 39.687 39.687 40.425 -0.738 RESID 75 (D): H 8.594 8.594 8.191 0.403 RESID 76 (A): N 122.773 122.773 123.288 -0.515 RESID 76 (A): HA 4.345 4.345 4.096 0.249 RESID 76 (A): C 181.221 181.221 179.536 1.685 RESID 76 (A): CA 55.245 55.245 55.464 -0.219 RESID 76 (A): CB 18.316 18.316 18.597 -0.281 RESID 76 (A): H 7.668 7.668 7.890 -0.222 RESID 77 (I): N 120.254 120.254 115.093 5.161 RESID 77 (I): HA 3.632 3.632 4.069 -0.437 RESID 77 (I): C 176.567 176.567 177.567 -1.000 RESID 77 (I): CA 66.365 66.365 63.813 2.552 RESID 77 (I): CB 37.947 37.947 37.322 0.625 RESID 77 (I): H 7.724 7.724 8.316 -0.592 RESID 78 (K): N 122.773 122.773 121.671 1.102 RESID 78 (K): HA 4.265 4.265 3.966 0.299 RESID 78 (K): C 178.382 178.382 178.397 -0.015 RESID 78 (K): CA 60.442 60.442 59.317 1.125 RESID 78 (K): CB 33.021 33.021 31.829 1.192 RESID 78 (K): H 8.465 8.465 8.331 0.134 RESID 79 (D): N 118.165 118.165 120.183 -2.018 RESID 79 (D): HA 4.353 4.353 4.528 -0.175 RESID 79 (D): C 179.289 179.289 178.344 0.945 RESID 79 (D): CA 57.245 57.245 57.070 0.175 RESID 79 (D): H 8.541 8.541 8.199 0.342 RESID 80 (A): N 122.362 122.362 123.425 -1.063 RESID 80 (A): HA 4.340 4.340 4.296 0.044 RESID 80 (A): C 179.265 179.265 180.271 -1.006 RESID 80 (A): CA 54.979 54.979 55.110 -0.131 RESID 80 (A): CB 18.254 18.254 18.584 -0.331 RESID 80 (A): H 7.727 7.727 8.426 -0.699 RESID 81 (Y): N 118.882 118.882 118.244 0.638 RESID 81 (Y): HA 4.115 4.115 4.258 -0.143 RESID 81 (Y): C 178.146 178.146 178.644 -0.498 RESID 81 (Y): CA 61.635 61.635 60.866 0.769 RESID 81 (Y): CB 38.115 38.115 38.058 0.057 RESID 81 (Y): H 9.037 9.037 9.091 -0.054 RESID 82 (E): N 116.630 116.630 119.362 -2.732 RESID 82 (E): HA 3.816 3.816 4.209 -0.393 RESID 82 (E): C 178.664 178.664 178.320 0.344 RESID 82 (E): CA 59.304 59.304 58.521 0.783 RESID 82 (E): CB 28.848 28.848 29.469 -0.621 RESID 82 (E): H 8.854 8.854 8.035 0.819 RESID 83 (S): N 114.004 114.004 114.647 -0.643 RESID 83 (S): HA 4.164 4.164 4.343 -0.179 RESID 83 (S): C 174.387 174.387 176.021 -1.634 RESID 83 (S): CA 61.038 61.038 60.748 0.290 RESID 83 (S): CB 63.152 63.152 63.879 -0.727 RESID 83 (S): H 7.573 7.573 8.338 -0.765 RESID 84 (Y): N 117.323 117.323 119.592 -2.269 RESID 84 (Y): HA 4.595 4.595 4.775 -0.180 RESID 84 (Y): C 174.434 174.434 175.436 -1.002 RESID 84 (Y): CA 58.871 58.871 57.461 1.410 RESID 84 (Y): CB 41.746 41.746 39.370 2.376 RESID 84 (Y): H 7.319 7.319 8.381 -1.062 RESID 85 (C): N 118.762 118.762 118.230 0.532 RESID 85 (C): HA 3.940 3.940 4.198 -0.258 RESID 85 (C): C 176.178 176.178 176.114 0.064 RESID 85 (C): CA 58.817 58.817 61.201 -2.384 RESID 85 (C): CB 26.042 26.042 28.210 -2.168 RESID 85 (C): H 7.670 7.670 8.011 -0.341 RESID 86 (G): N 113.730 113.730 113.368 0.362 RESID 86 (G): C 174.587 174.587 174.226 0.361 RESID 86 (G): CA 45.214 45.214 45.336 -0.122 RESID 86 (G): H 10.799 10.799 8.764 2.035 RESID 87 (I): N 122.743 122.743 122.159 0.584 RESID 87 (I): HA 4.291 4.291 4.328 -0.037 RESID 87 (I): C 174.340 174.340 174.167 0.173 RESID 87 (I): CA 60.968 60.968 60.378 0.590 RESID 87 (I): CB 35.512 35.512 37.924 -2.412 RESID 87 (I): H 8.023 8.023 8.151 -0.128 RESID 88 (D): N 125.059 125.059 125.243 -0.184 RESID 88 (D): HA 4.750 4.750 4.925 -0.175 RESID 88 (D): C 175.895 175.895 175.273 0.622 RESID 88 (D): CA 54.319 54.319 53.992 0.327 RESID 88 (D): CB 41.692 41.692 42.515 -0.823 RESID 88 (D): H 8.127 8.127 8.693 -0.566 RESID 89 (D): N 117.971 117.971 117.437 0.534 RESID 89 (D): HA 4.822 4.822 4.865 -0.043 RESID 89 (D): C 174.069 174.069 175.433 -1.364 RESID 89 (D): CA 52.369 52.369 53.379 -1.010 RESID 89 (D): CB 43.625 43.625 43.861 -0.236 RESID 89 (D): H 7.617 7.617 8.088 -0.471 RESID 90 (C): N 126.238 126.238 120.541 5.697 RESID 90 (C): C 175.636 175.636 175.936 -0.300 RESID 90 (C): CA 56.215 56.215 56.431 -0.216 RESID 90 (C): H 8.936 8.936 8.917 0.019 RESID 91 (P): HA 4.460 4.460 4.341 0.119 RESID 91 (P): C 178.629 178.629 177.949 0.680 RESID 91 (P): CA 64.614 64.614 65.321 -0.707 RESID 91 (P): CB 32.208 32.208 31.917 0.291 RESID 92 (Q): N 119.363 119.363 118.670 0.693 RESID 92 (Q): HA 4.060 4.060 4.269 -0.208 RESID 92 (Q): C 178.181 178.181 178.082 0.099 RESID 92 (Q): CA 57.837 57.837 58.523 -0.686 RESID 92 (Q): CB 28.252 28.252 27.567 0.685 RESID 92 (Q): H 8.253 8.253 8.802 -0.549 RESID 93 (C): N 124.725 124.725 117.214 7.511 RESID 93 (C): HA 4.269 4.269 4.307 -0.038 RESID 93 (C): C 177.180 177.180 177.298 -0.118 RESID 93 (C): CA 64.366 64.366 61.885 2.481 RESID 93 (C): CB 30.379 30.379 25.892 4.487 RESID 93 (C): H 8.581 8.581 8.513 0.068 RESID 94 (S): N 113.467 113.467 113.964 -0.497 RESID 94 (S): HA 4.277 4.277 4.386 -0.109 RESID 94 (S): C 174.481 174.481 175.600 -1.119 RESID 94 (S): CA 59.432 59.432 60.290 -0.858 RESID 94 (S): CB 63.217 63.217 63.484 -0.267 RESID 94 (S): H 7.753 7.753 7.873 -0.120 RESID 95 (K): N 121.369 121.369 121.262 0.107 RESID 95 (K): HA 4.211 4.211 4.287 -0.076 RESID 95 (K): C 176.237 176.237 177.269 -1.032 RESID 95 (K): CA 56.622 56.622 55.890 0.732 RESID 95 (K): CB 32.756 32.756 32.385 0.372 RESID 95 (K): H 7.520 7.520 7.796 -0.276 RESID 96 (Y): N 121.000 121.000 119.360 1.640 RESID 96 (Y): HA 4.559 4.559 4.402 0.157 RESID 96 (Y): C 175.577 175.577 176.124 -0.547 RESID 96 (Y): CA 58.039 58.039 58.276 -0.237 RESID 96 (Y): CB 38.694 38.694 39.739 -1.045 RESID 96 (Y): H 8.005 8.005 7.673 0.332 RESID 97 (I): N 123.003 123.003 121.535 1.468 RESID 97 (I): HA 4.120 4.120 4.012 0.108 RESID 97 (I): C 175.194 175.194 174.981 0.213 RESID 97 (I): CA 60.929 60.929 61.407 -0.478 RESID 97 (I): CB 39.044 39.044 38.402 0.642 RESID 97 (I): H 7.832 7.832 7.199 0.633 RESID 98 (D): N 125.070 125.070 130.076 -5.006 RESID 98 (D): HA 4.627 4.627 4.817 -0.190 RESID 98 (D): C 174.976 174.976 175.304 -0.328 RESID 98 (D): CA 54.184 54.184 53.375 0.809 RESID 98 (D): CB 41.502 41.502 41.108 0.394 RESID 98 (D): H 8.245 8.245 8.439 -0.194 N HA C CA CB H RESID 17 (E): 1.056 0.178 ----- ----- ----- -0.244 RESID 18 (Q): 0.761 -0.121 ----- ----- ----- 0.974 RESID 19 (W): 0.476 -0.239 1.716 2.062 1.406 0.879 RESID 20 (A): 0.009 0.486 1.629 1.156 0.891 1.037 RESID 21 (M): 0.188 0.476 0.862 -1.308 -2.226 0.589 RESID 22 (Q): -0.214 0.140 2.353 -0.734 -0.426 0.247 RESID 23 (T): 0.784 -0.287 1.020 1.214 -0.590 -0.003 RESID 24 (L): 3.402 -0.164 -0.857 0.652 -0.288 0.550 RESID 25 (M): 1.757 0.202 3.217 -2.681 -0.792 0.140 RESID 26 (G): 3.115 ----- -1.252 0.594 ----- 0.928 RESID 27 (S): -5.842 0.100 0.336 -0.633 0.953 -0.396 RESID 28 (G): 2.121 ----- -0.702 -0.004 ----- -0.344 RESID 29 (V): 2.033 0.834 1.173 1.659 0.492 0.172 RESID 30 (L): -0.641 1.016 -0.238 -1.174 -0.976 -0.161 RESID 31 (A): 1.194 -0.192 -0.042 -0.057 0.735 0.252 RESID 32 (R): -1.431 0.780 2.820 0.300 -0.701 0.119 RESID 33 (C): 3.106 -0.427 -1.114 1.750 -2.220 -0.218 RESID 34 (R): 0.543 -0.098 0.616 0.241 0.730 -0.011 RESID 35 (I): 6.295 -0.153 1.361 1.708 0.231 1.804 RESID 36 (H): 1.797 -0.241 ----- ----- 1.416 0.430 RESID 37 (N): -1.081 -0.311 -1.750 1.848 0.060 -0.219 RESID 38 (D): -7.047 -0.237 0.163 -0.687 -0.602 0.333 RESID 39 (V): 5.569 -0.061 -1.658 1.395 -0.897 0.479 RESID 40 (I): 4.806 0.101 0.285 1.980 -1.636 0.332 RESID 41 (L): -2.365 -0.015 0.751 -0.434 -0.161 0.168 RESID 42 (D): -3.880 0.419 0.675 -1.439 -0.461 0.136 RESID 43 (S): 2.881 -0.336 1.450 1.742 1.326 -0.138 RESID 44 (G): 3.517 ----- 0.188 0.341 ----- 0.628 RESID 45 (N): 1.641 -0.176 1.010 0.580 -1.044 0.459 RESID 46 (D): 1.698 -0.054 0.853 0.326 2.082 -0.126 RESID 47 (A): -1.905 -0.244 0.261 0.495 -1.644 0.250 RESID 48 (S): 0.258 0.235 ----- 0.590 ----- 0.761 RESID 49 (S): ----- ----- 0.588 0.762 ----- ----- RESID 50 (A): 1.268 -0.389 -1.615 0.215 0.390 0.188 RESID 51 (Y): -1.368 0.015 1.315 2.048 -0.881 -1.240 RESID 52 (K): 0.596 -0.031 -0.238 0.120 ----- -0.012 RESID 53 (L): 2.828 0.133 -0.186 0.218 -0.465 -0.972 RESID 54 (G): 21.314 ----- -0.783 0.566 ----- 0.422 RESID 55 (T): -0.498 0.236 -0.834 1.169 ----- -0.208 RESID 56 (Y): -0.705 0.174 0.798 0.420 -0.098 -0.410 RESID 57 (L): 0.431 0.224 1.777 0.647 0.497 1.011 RESID 58 (Y): 7.025 0.067 1.028 1.187 ----- 1.063 RESID 59 (Q): 1.975 0.137 5.397 ----- ----- 0.538 RESID 67 (F): ----- 0.149 2.608 -0.628 2.347 ----- RESID 68 (N): -0.518 ----- 0.616 2.612 0.613 1.178 RESID 69 (T): 10.272 0.446 -1.844 -3.560 4.070 -0.952 RESID 70 (L): -7.974 -1.287 0.312 -0.445 -0.509 -0.353 RESID 71 (T): -0.373 -0.142 -1.079 -0.389 0.287 -0.579 RESID 72 (E): -0.738 0.102 0.838 -0.582 1.588 -0.052 RESID 73 (A): 1.447 -1.237 -0.314 -0.511 -0.355 -0.382 RESID 74 (R): -1.297 0.265 1.153 1.257 0.119 -0.335 RESID 75 (D): 1.000 0.070 -0.007 0.153 -0.738 0.403 RESID 76 (A): -0.515 0.249 1.685 -0.219 -0.281 -0.222 RESID 77 (I): 5.161 -0.437 -1.000 2.552 0.625 -0.592 RESID 78 (K): 1.102 0.299 -0.015 1.125 1.192 0.134 RESID 79 (D): -2.018 -0.175 0.945 0.175 ----- 0.342 RESID 80 (A): -1.063 0.044 -1.006 -0.131 -0.331 -0.699 RESID 81 (Y): 0.638 -0.143 -0.498 0.769 0.057 -0.054 RESID 82 (E): -2.732 -0.393 0.344 0.783 -0.621 0.819 RESID 83 (S): -0.643 -0.179 -1.634 0.290 -0.727 -0.765 RESID 84 (Y): -2.269 -0.180 -1.002 1.410 2.376 -1.062 RESID 85 (C): 0.532 -0.258 0.064 -2.384 -2.168 -0.341 RESID 86 (G): 0.362 ----- 0.361 -0.122 ----- 2.035 RESID 87 (I): 0.584 -0.037 0.173 0.590 -2.412 -0.128 RESID 88 (D): -0.184 -0.175 0.622 0.327 -0.823 -0.566 RESID 89 (D): 0.534 -0.043 -1.364 -1.010 -0.236 -0.471 RESID 90 (C): 5.697 ----- -0.300 -0.216 ----- 0.019 RESID 91 (P): ----- 0.119 0.680 -0.707 0.291 ----- RESID 92 (Q): 0.693 -0.208 0.099 -0.686 0.685 -0.549 RESID 93 (C): 7.511 -0.038 -0.118 2.481 4.487 0.068 RESID 94 (S): -0.497 -0.109 -1.119 -0.858 -0.267 -0.120 RESID 95 (K): 0.107 -0.076 -1.032 0.732 0.372 -0.276 RESID 96 (Y): 1.640 0.157 -0.547 -0.237 -1.045 0.332 RESID 97 (I): 1.468 0.108 0.213 -0.478 0.642 0.633 RESID 98 (D): -5.006 -0.190 -0.328 0.809 0.394 -0.194 DATA CS_STAT_INFO N RMS: 3.987 ppm Count: 72 Average Difference: -0.978 +/- 3.892 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 78 Average Difference: -0.018 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 71 Average Difference: -0.280 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 71 Average Difference: -0.306 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 60 Average Difference: -0.079 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 72 Average Difference: -0.104 +/- 0.618 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 16 (Q): HA 4.330 4.330 4.264 0.066 RESID 17 (E): N 119.126 119.126 119.998 -0.872 RESID 17 (E): HA 4.329 4.329 4.191 0.138 RESID 17 (E): H 8.422 8.422 8.036 0.386 RESID 18 (Q): N 120.450 120.450 119.597 0.853 RESID 18 (Q): HA 4.081 4.081 4.132 -0.051 RESID 18 (Q): H 8.729 8.729 8.684 0.045 RESID 19 (W): N 121.902 121.902 121.350 0.552 RESID 19 (W): HA 4.125 4.125 4.785 -0.660 RESID 19 (W): C 179.400 179.400 176.872 2.528 RESID 19 (W): CA 62.361 62.361 59.827 2.534 RESID 19 (W): CB 29.938 29.938 28.893 1.045 RESID 19 (W): H 8.561 8.561 7.841 0.720 RESID 20 (A): N 122.759 122.759 121.556 1.203 RESID 20 (A): HA 3.815 3.815 3.490 0.325 RESID 20 (A): C 180.433 180.433 179.681 0.752 RESID 20 (A): CA 55.619 55.619 54.356 1.262 RESID 20 (A): CB 18.474 18.474 18.140 0.334 RESID 20 (A): H 8.828 8.828 7.901 0.927 RESID 21 (M): N 117.474 117.474 118.079 -0.605 RESID 21 (M): HA 4.479 4.479 3.925 0.554 RESID 21 (M): C 178.744 178.744 178.487 0.257 RESID 21 (M): CA 56.778 56.778 58.548 -1.770 RESID 21 (M): CB 29.956 29.956 31.638 -1.682 RESID 21 (M): H 8.702 8.702 7.810 0.892 RESID 22 (Q): N 119.738 119.738 118.404 1.334 RESID 22 (Q): HA 4.025 4.025 3.884 0.141 RESID 22 (Q): C 180.104 180.104 178.401 1.703 RESID 22 (Q): CA 58.872 58.872 59.483 -0.610 RESID 22 (Q): CB 27.880 27.880 28.053 -0.173 RESID 22 (Q): H 8.531 8.531 8.049 0.482 RESID 23 (T): N 117.049 117.049 114.220 2.829 RESID 23 (T): HA 3.715 3.715 3.979 -0.265 RESID 23 (T): C 177.477 177.477 176.474 1.003 RESID 23 (T): CA 66.380 66.380 65.122 1.258 RESID 23 (T): CB 67.579 67.579 68.597 -1.018 RESID 23 (T): H 7.752 7.752 7.758 -0.006 RESID 24 (L): N 125.735 125.735 122.148 3.587 RESID 24 (L): HA 3.731 3.731 3.801 -0.070 RESID 24 (L): C 178.544 178.544 179.326 -0.782 RESID 24 (L): CA 58.882 58.882 58.735 0.147 RESID 24 (L): CB 41.550 41.550 41.851 -0.301 RESID 24 (L): H 7.886 7.886 7.575 0.311 RESID 25 (M): N 118.622 118.622 115.651 2.971 RESID 25 (M): HA 4.717 4.717 4.333 0.384 RESID 25 (M): C 181.465 181.465 178.897 2.568 RESID 25 (M): CA 55.604 55.604 58.364 -2.760 RESID 25 (M): CB 32.071 32.071 32.023 0.049 RESID 25 (M): H 8.619 8.619 8.258 0.361 RESID 26 (G): N 110.755 110.755 107.895 2.860 RESID 26 (G): C 174.662 174.662 175.579 -0.917 RESID 26 (G): CA 46.788 46.788 46.417 0.371 RESID 26 (G): H 8.953 8.953 8.171 0.782 RESID 27 (S): N 109.977 109.977 115.872 -5.895 RESID 27 (S): HA 4.422 4.422 4.260 0.162 RESID 27 (S): C 175.612 175.612 175.414 0.198 RESID 27 (S): CA 58.309 58.309 59.359 -1.050 RESID 27 (S): CB 64.423 64.423 63.599 0.824 RESID 27 (S): H 7.335 7.335 7.647 -0.312 RESID 28 (G): N 110.105 110.105 107.426 2.679 RESID 28 (G): C 174.029 174.029 174.749 -0.720 RESID 28 (G): CA 45.371 45.371 45.257 0.114 RESID 28 (G): H 7.536 7.536 8.088 -0.552 RESID 29 (V): N 121.444 121.444 118.942 2.502 RESID 29 (V): HA 4.720 4.720 3.829 0.891 RESID 29 (V): C 177.149 177.149 175.576 1.573 RESID 29 (V): CA 66.474 66.474 65.442 1.032 RESID 29 (V): CB 32.694 32.694 32.327 0.367 RESID 29 (V): H 7.738 7.738 7.493 0.245 RESID 30 (L): N 115.594 115.594 116.477 -0.883 RESID 30 (L): HA 5.349 5.349 4.292 1.057 RESID 30 (L): C 174.427 174.427 175.520 -1.093 RESID 30 (L): CA 52.231 52.231 53.322 -1.091 RESID 30 (L): CB 43.525 43.525 43.758 -0.233 RESID 30 (L): H 7.090 7.090 7.174 -0.084 RESID 31 (A): N 122.020 122.020 122.608 -0.588 RESID 31 (A): HA 4.539 4.539 4.712 -0.173 RESID 31 (A): C 175.130 175.130 175.464 -0.334 RESID 31 (A): CA 50.963 50.963 51.090 -0.127 RESID 31 (A): CB 22.314 22.314 21.037 1.277 RESID 31 (A): H 8.981 8.981 8.631 0.350 RESID 32 (R): N 118.606 118.606 120.659 -2.053 RESID 32 (R): HA 5.342 5.342 4.686 0.656 RESID 32 (R): C 178.051 178.051 175.287 2.764 RESID 32 (R): CA 54.543 54.543 54.423 0.120 RESID 32 (R): CB 31.485 31.485 31.667 -0.182 RESID 32 (R): H 8.223 8.223 8.110 0.113 RESID 33 (C): N 125.750 125.750 122.576 3.174 RESID 33 (C): HA 4.117 4.117 4.556 -0.439 RESID 33 (C): C 175.978 175.978 176.165 -0.187 RESID 33 (C): CA 60.620 60.620 59.011 1.609 RESID 33 (C): CB 27.213 27.213 28.355 -1.142 RESID 33 (C): H 8.314 8.314 8.570 -0.256 RESID 34 (R): N 128.053 128.053 126.583 1.470 RESID 34 (R): HA 3.926 3.926 4.026 -0.100 RESID 34 (R): C 176.565 176.565 176.578 -0.013 RESID 34 (R): CA 58.719 58.719 58.377 0.342 RESID 34 (R): CB 30.159 30.159 29.618 0.541 RESID 34 (R): H 8.578 8.578 8.803 -0.225 RESID 35 (I): N 122.502 122.502 114.605 7.897 RESID 35 (I): HA 3.843 3.843 4.030 -0.187 RESID 35 (I): C 176.028 176.028 174.952 1.076 RESID 35 (I): CA 62.035 62.035 61.069 0.966 RESID 35 (I): CB 39.125 39.125 38.547 0.578 RESID 35 (I): H 8.932 8.932 7.860 1.072 RESID 36 (H): N 121.974 121.974 119.507 2.467 RESID 36 (H): HA 4.569 4.569 4.847 -0.278 RESID 36 (H): CB 31.187 31.187 29.245 1.942 RESID 36 (H): H 8.078 8.078 7.509 0.569 RESID 37 (N): N 119.433 119.433 120.527 -1.094 RESID 37 (N): HA 4.399 4.399 4.688 -0.289 RESID 37 (N): C 173.906 173.906 175.044 -1.138 RESID 37 (N): CA 56.407 56.407 54.528 1.879 RESID 37 (N): CB 39.331 39.331 39.723 -0.392 RESID 37 (N): H 8.386 8.386 8.539 -0.153 RESID 38 (D): N 112.673 112.673 118.942 -6.269 RESID 38 (D): HA 4.385 4.385 4.786 -0.401 RESID 38 (D): C 175.841 175.841 174.663 1.178 RESID 38 (D): CA 53.983 53.983 54.233 -0.250 RESID 38 (D): CB 40.263 40.263 40.338 -0.075 RESID 38 (D): H 8.880 8.880 8.539 0.341 RESID 39 (V): N 124.385 124.385 117.412 6.973 RESID 39 (V): HA 3.944 3.944 4.166 -0.222 RESID 39 (V): C 173.731 173.731 174.390 -0.659 RESID 39 (V): CA 63.514 63.514 60.971 2.543 RESID 39 (V): CB 32.408 32.408 34.803 -2.395 RESID 39 (V): H 8.253 8.253 7.231 1.022 RESID 40 (I): N 128.130 128.130 124.847 3.283 RESID 40 (I): HA 4.222 4.222 4.078 0.144 RESID 40 (I): C 174.090 174.090 173.755 0.335 RESID 40 (I): CA 60.635 60.635 59.682 0.953 RESID 40 (I): CB 38.281 38.281 39.038 -0.757 RESID 40 (I): H 7.836 7.836 7.668 0.168 RESID 41 (L): N 124.924 124.924 130.013 -5.089 RESID 41 (L): HA 4.884 4.884 4.634 0.250 RESID 41 (L): C 175.989 175.989 175.322 0.667 RESID 41 (L): CA 52.654 52.654 53.448 -0.794 RESID 41 (L): CB 45.122 45.122 45.074 0.048 RESID 41 (L): H 8.836 8.836 8.829 0.007 RESID 42 (D): N 119.247 119.247 123.769 -4.522 RESID 42 (D): HA 4.858 4.858 4.408 0.450 RESID 42 (D): C 176.128 176.128 175.999 0.129 RESID 42 (D): CA 53.328 53.328 54.838 -1.510 RESID 42 (D): CB 41.408 41.408 41.887 -0.479 RESID 42 (D): H 8.725 8.725 8.578 0.147 RESID 43 (S): N 123.344 123.344 121.754 1.590 RESID 43 (S): HA 4.178 4.178 4.498 -0.320 RESID 43 (S): C 176.291 176.291 175.248 1.043 RESID 43 (S): CA 60.431 60.431 58.634 1.797 RESID 43 (S): CB 64.943 64.943 63.354 1.589 RESID 43 (S): H 8.462 8.462 8.591 -0.129 RESID 44 (G): N 112.184 112.184 109.843 2.341 RESID 44 (G): C 174.525 174.525 174.374 0.151 RESID 44 (G): CA 45.368 45.368 45.445 -0.077 RESID 44 (G): H 9.230 9.230 8.590 0.640 RESID 45 (N): N 119.774 119.774 118.376 1.398 RESID 45 (N): HA 4.681 4.681 4.709 -0.028 RESID 45 (N): C 174.866 174.866 174.916 -0.050 RESID 45 (N): CA 52.807 52.807 52.561 0.246 RESID 45 (N): CB 39.241 39.241 40.145 -0.904 RESID 45 (N): H 8.486 8.486 7.725 0.761 RESID 46 (D): N 120.223 120.223 119.931 0.292 RESID 46 (D): HA 4.367 4.367 4.551 -0.184 RESID 46 (D): C 177.272 177.272 176.373 0.899 RESID 46 (D): CA 54.869 54.869 55.353 -0.484 RESID 46 (D): CB 42.461 42.461 40.089 2.372 RESID 46 (D): H 8.387 8.387 8.571 -0.184 RESID 47 (A): N 126.587 126.587 128.531 -1.944 RESID 47 (A): HA 3.741 3.741 4.050 -0.309 RESID 47 (A): C 177.980 177.980 178.541 -0.561 RESID 47 (A): CA 53.866 53.866 54.382 -0.516 RESID 47 (A): CB 16.554 16.554 18.452 -1.898 RESID 47 (A): H 8.747 8.747 8.516 0.231 RESID 48 (S): N 115.463 115.463 114.742 0.721 RESID 48 (S): HA 4.203 4.203 4.411 -0.208 RESID 48 (S): CA 61.994 61.994 62.134 -0.140 RESID 48 (S): H 8.973 8.973 8.481 0.492 RESID 49 (S): C 176.587 176.587 176.216 0.371 RESID 49 (S): CA 62.279 62.279 61.777 0.502 RESID 50 (A): N 125.775 125.775 124.616 1.159 RESID 50 (A): HA 4.076 4.076 4.121 -0.045 RESID 50 (A): C 179.125 179.125 179.497 -0.372 RESID 50 (A): CA 54.822 54.822 54.334 0.488 RESID 50 (A): CB 18.834 18.834 18.418 0.416 RESID 50 (A): H 7.620 7.620 7.423 0.197 RESID 51 (Y): N 117.562 117.562 118.724 -1.162 RESID 51 (Y): HA 4.275 4.275 4.102 0.173 RESID 51 (Y): C 179.622 179.622 178.505 1.117 RESID 51 (Y): CA 60.966 60.966 60.775 0.191 RESID 51 (Y): CB 36.803 36.803 37.609 -0.806 RESID 51 (Y): H 7.397 7.397 8.318 -0.921 RESID 52 (K): N 121.441 121.441 121.137 0.304 RESID 52 (K): HA 4.103 4.103 4.238 -0.135 RESID 52 (K): C 179.041 179.041 178.925 0.116 RESID 52 (K): CA 59.827 59.827 58.852 0.975 RESID 52 (K): H 8.332 8.332 8.518 -0.186 RESID 53 (L): N 122.286 122.286 120.566 1.720 RESID 53 (L): HA 4.376 4.376 4.150 0.226 RESID 53 (L): C 178.373 178.373 178.880 -0.507 RESID 53 (L): CA 57.863 57.863 57.501 0.362 RESID 53 (L): CB 41.288 41.288 41.114 0.174 RESID 53 (L): H 7.671 7.671 8.200 -0.529 RESID 54 (G): N 127.824 127.824 106.675 21.149 RESID 54 (G): C 174.865 174.865 175.790 -0.925 RESID 54 (G): CA 47.971 47.971 47.181 0.790 RESID 54 (G): H 9.020 9.020 8.741 0.279 RESID 55 (T): N 117.961 117.961 117.725 0.236 RESID 55 (T): HA 4.445 4.445 4.087 0.358 RESID 55 (T): C 175.188 175.188 176.367 -1.179 RESID 55 (T): CA 67.593 67.593 66.510 1.083 RESID 55 (T): H 8.123 8.123 8.429 -0.306 RESID 56 (Y): N 122.294 122.294 122.987 -0.693 RESID 56 (Y): HA 4.346 4.346 4.236 0.110 RESID 56 (Y): C 177.909 177.909 177.514 0.395 RESID 56 (Y): CA 61.147 61.147 61.502 -0.355 RESID 56 (Y): CB 37.981 37.981 38.723 -0.742 RESID 56 (Y): H 7.697 7.697 8.184 -0.487 RESID 57 (L): N 118.703 118.703 120.053 -1.350 RESID 57 (L): HA 3.914 3.914 3.830 0.084 RESID 57 (L): C 180.087 180.087 178.286 1.801 RESID 57 (L): CA 57.780 57.780 58.241 -0.461 RESID 57 (L): CB 42.026 42.026 41.891 0.135 RESID 57 (L): H 8.909 8.909 7.829 1.080 RESID 58 (Y): N 120.667 120.667 114.459 6.208 RESID 58 (Y): HA 4.209 4.209 4.145 0.064 RESID 58 (Y): C 177.511 177.511 176.936 0.575 RESID 58 (Y): CA 61.641 61.641 59.900 1.741 RESID 58 (Y): H 8.971 8.971 7.914 1.057 RESID 59 (Q): N 119.344 119.344 116.877 2.467 RESID 59 (Q): HA 4.668 4.668 4.263 0.405 RESID 59 (Q): C 179.270 179.270 176.294 2.976 RESID 59 (Q): H 8.378 8.378 7.664 0.714 RESID 67 (F): HA 4.852 4.852 4.263 0.589 RESID 67 (F): C 175.889 175.889 176.104 -0.215 RESID 67 (F): CA 55.576 55.576 58.935 -3.359 RESID 67 (F): CB 42.444 42.444 38.750 3.694 RESID 68 (N): N 120.775 120.775 116.893 3.882 RESID 68 (N): C 175.338 175.338 174.165 1.173 RESID 68 (N): CA 55.092 55.092 53.559 1.533 RESID 68 (N): CB 40.006 40.006 39.249 0.757 RESID 68 (N): H 9.560 9.560 8.125 1.435 RESID 69 (T): N 127.914 127.914 118.407 9.507 RESID 69 (T): HA 4.732 4.732 4.502 0.230 RESID 69 (T): C 173.530 173.530 174.543 -1.013 RESID 69 (T): CA 58.877 58.877 60.840 -1.963 RESID 69 (T): CB 73.620 73.620 71.903 1.717 RESID 69 (T): H 7.237 7.237 8.080 -0.843 RESID 70 (L): N 122.013 122.013 125.903 -3.890 RESID 70 (L): HA 3.005 3.005 4.170 -1.165 RESID 70 (L): C 178.252 178.252 178.399 -0.147 RESID 70 (L): CA 56.721 56.721 58.095 -1.374 RESID 70 (L): CB 41.199 41.199 40.994 0.205 RESID 70 (L): H 8.614 8.614 8.838 -0.224 RESID 71 (T): N 114.041 114.041 114.728 -0.687 RESID 71 (T): HA 3.620 3.620 3.987 -0.367 RESID 71 (T): C 175.400 175.400 176.722 -1.322 RESID 71 (T): CA 66.405 66.405 66.441 -0.036 RESID 71 (T): CB 68.517 68.517 68.124 0.394 RESID 71 (T): H 7.694 7.694 8.112 -0.418 RESID 72 (E): N 120.141 120.141 120.244 -0.103 RESID 72 (E): HA 3.997 3.997 3.966 0.031 RESID 72 (E): C 178.982 178.982 178.407 0.575 RESID 72 (E): CA 59.250 59.250 59.297 -0.047 RESID 72 (E): CB 30.907 30.907 28.881 2.026 RESID 72 (E): H 7.514 7.514 8.313 -0.799 RESID 73 (A): N 123.400 123.400 122.755 0.645 RESID 73 (A): HA 2.167 2.167 3.423 -1.256 RESID 73 (A): C 178.959 178.959 179.314 -0.355 RESID 73 (A): CA 54.323 54.323 54.813 -0.490 RESID 73 (A): CB 17.561 17.561 17.783 -0.222 RESID 73 (A): H 6.788 6.788 7.581 -0.793 RESID 74 (R): N 116.272 116.272 117.851 -1.579 RESID 74 (R): HA 3.887 3.887 4.072 -0.185 RESID 74 (R): C 179.230 179.230 178.395 0.835 RESID 74 (R): CA 60.442 60.442 59.132 1.310 RESID 74 (R): CB 29.878 29.878 29.803 0.075 RESID 74 (R): H 8.145 8.145 8.416 -0.271 RESID 75 (D): N 120.487 120.487 118.428 2.059 RESID 75 (D): HA 4.446 4.446 4.446 0.000 RESID 75 (D): C 178.040 178.040 177.933 0.107 RESID 75 (D): CA 57.166 57.166 56.952 0.214 RESID 75 (D): CB 39.687 39.687 40.608 -0.921 RESID 75 (D): H 8.594 8.594 8.195 0.399 RESID 76 (A): N 122.773 122.773 122.983 -0.210 RESID 76 (A): HA 4.345 4.345 4.089 0.256 RESID 76 (A): C 181.221 181.221 179.688 1.533 RESID 76 (A): CA 55.245 55.245 55.085 0.160 RESID 76 (A): CB 18.316 18.316 18.607 -0.291 RESID 76 (A): H 7.668 7.668 7.883 -0.215 RESID 77 (I): N 120.254 120.254 118.192 2.062 RESID 77 (I): HA 3.632 3.632 3.885 -0.253 RESID 77 (I): C 176.567 176.567 178.082 -1.515 RESID 77 (I): CA 66.365 66.365 64.268 2.097 RESID 77 (I): CB 37.947 37.947 37.707 0.240 RESID 77 (I): H 7.724 7.724 8.460 -0.736 RESID 78 (K): N 122.773 122.773 120.779 1.994 RESID 78 (K): HA 4.265 4.265 4.031 0.234 RESID 78 (K): C 178.382 178.382 178.545 -0.163 RESID 78 (K): CA 60.442 60.442 59.282 1.160 RESID 78 (K): CB 33.021 33.021 32.031 0.990 RESID 78 (K): H 8.465 8.465 8.390 0.075 RESID 79 (D): N 118.165 118.165 120.213 -2.048 RESID 79 (D): HA 4.353 4.353 4.484 -0.131 RESID 79 (D): C 179.289 179.289 177.976 1.313 RESID 79 (D): CA 57.245 57.245 56.944 0.301 RESID 79 (D): H 8.541 8.541 8.285 0.256 RESID 80 (A): N 122.362 122.362 122.774 -0.412 RESID 80 (A): HA 4.340 4.340 4.210 0.130 RESID 80 (A): C 179.265 179.265 180.219 -0.954 RESID 80 (A): CA 54.979 54.979 55.285 -0.306 RESID 80 (A): CB 18.254 18.254 18.510 -0.256 RESID 80 (A): H 7.727 7.727 8.016 -0.289 RESID 81 (Y): N 118.882 118.882 118.083 0.799 RESID 81 (Y): HA 4.115 4.115 4.227 -0.112 RESID 81 (Y): C 178.146 178.146 178.452 -0.306 RESID 81 (Y): CA 61.635 61.635 61.016 0.619 RESID 81 (Y): CB 38.115 38.115 38.065 0.050 RESID 81 (Y): H 9.037 9.037 8.995 0.042 RESID 82 (E): N 116.630 116.630 118.329 -1.699 RESID 82 (E): HA 3.816 3.816 4.137 -0.321 RESID 82 (E): C 178.664 178.664 177.929 0.735 RESID 82 (E): CA 59.304 59.304 58.610 0.694 RESID 82 (E): CB 28.848 28.848 29.495 -0.647 RESID 82 (E): H 8.854 8.854 8.030 0.824 RESID 83 (S): N 114.004 114.004 114.882 -0.878 RESID 83 (S): HA 4.164 4.164 4.342 -0.178 RESID 83 (S): C 174.387 174.387 175.425 -1.038 RESID 83 (S): CA 61.038 61.038 60.472 0.565 RESID 83 (S): CB 63.152 63.152 63.704 -0.552 RESID 83 (S): H 7.573 7.573 8.140 -0.567 RESID 84 (Y): N 117.323 117.323 118.441 -1.118 RESID 84 (Y): HA 4.595 4.595 4.661 -0.066 RESID 84 (Y): C 174.434 174.434 175.284 -0.850 RESID 84 (Y): CA 58.871 58.871 57.199 1.672 RESID 84 (Y): CB 41.746 41.746 38.931 2.815 RESID 84 (Y): H 7.319 7.319 8.338 -1.019 RESID 85 (C): N 118.762 118.762 118.519 0.243 RESID 85 (C): HA 3.940 3.940 4.160 -0.220 RESID 85 (C): C 176.178 176.178 175.461 0.717 RESID 85 (C): CA 58.817 58.817 61.350 -2.533 RESID 85 (C): CB 26.042 26.042 28.639 -2.597 RESID 85 (C): H 7.670 7.670 7.709 -0.039 RESID 86 (G): N 113.730 113.730 115.051 -1.321 RESID 86 (G): C 174.587 174.587 173.874 0.713 RESID 86 (G): CA 45.214 45.214 44.877 0.337 RESID 86 (G): H 10.799 10.799 8.432 2.367 RESID 87 (I): N 122.743 122.743 118.177 4.566 RESID 87 (I): HA 4.291 4.291 4.582 -0.291 RESID 87 (I): C 174.340 174.340 173.789 0.551 RESID 87 (I): CA 60.968 60.968 59.767 1.201 RESID 87 (I): CB 35.512 35.512 38.507 -2.995 RESID 87 (I): H 8.023 8.023 7.276 0.747 RESID 88 (D): N 125.059 125.059 123.404 1.655 RESID 88 (D): HA 4.750 4.750 4.897 -0.147 RESID 88 (D): C 175.895 175.895 175.140 0.755 RESID 88 (D): CA 54.319 54.319 53.483 0.836 RESID 88 (D): CB 41.692 41.692 42.340 -0.648 RESID 88 (D): H 8.127 8.127 8.765 -0.638 RESID 89 (D): N 117.971 117.971 119.939 -1.968 RESID 89 (D): HA 4.822 4.822 4.865 -0.043 RESID 89 (D): C 174.069 174.069 174.357 -0.288 RESID 89 (D): CA 52.369 52.369 53.888 -1.519 RESID 89 (D): CB 43.625 43.625 43.069 0.556 RESID 89 (D): H 7.617 7.617 8.008 -0.391 RESID 90 (C): N 126.238 126.238 122.483 3.755 RESID 90 (C): C 175.636 175.636 174.928 0.708 RESID 90 (C): CA 56.215 56.215 54.984 1.231 RESID 90 (C): H 8.936 8.936 8.704 0.232 RESID 91 (P): HA 4.460 4.460 4.355 0.105 RESID 91 (P): C 178.629 178.629 178.052 0.577 RESID 91 (P): CA 64.614 64.614 65.131 -0.517 RESID 91 (P): CB 32.208 32.208 32.266 -0.058 RESID 92 (Q): N 119.363 119.363 118.358 1.005 RESID 92 (Q): HA 4.060 4.060 4.160 -0.100 RESID 92 (Q): C 178.181 178.181 178.156 0.025 RESID 92 (Q): CA 57.837 57.837 58.868 -1.032 RESID 92 (Q): CB 28.252 28.252 27.948 0.305 RESID 92 (Q): H 8.253 8.253 8.534 -0.281 RESID 93 (C): N 124.725 124.725 115.874 8.851 RESID 93 (C): HA 4.269 4.269 4.169 0.100 RESID 93 (C): C 177.180 177.180 175.639 1.541 RESID 93 (C): CA 64.366 64.366 61.604 2.762 RESID 93 (C): CB 30.379 30.379 26.296 4.083 RESID 93 (C): H 8.581 8.581 7.689 0.892 RESID 94 (S): N 113.467 113.467 113.263 0.204 RESID 94 (S): HA 4.277 4.277 4.549 -0.272 RESID 94 (S): C 174.481 174.481 175.014 -0.533 RESID 94 (S): CA 59.432 59.432 59.964 -0.532 RESID 94 (S): CB 63.217 63.217 63.464 -0.247 RESID 94 (S): H 7.753 7.753 7.671 0.082 RESID 95 (K): N 121.369 121.369 120.512 0.857 RESID 95 (K): HA 4.211 4.211 4.355 -0.144 RESID 95 (K): C 176.237 176.237 177.268 -1.031 RESID 95 (K): CA 56.622 56.622 56.948 -0.326 RESID 95 (K): CB 32.756 32.756 33.402 -0.646 RESID 95 (K): H 7.520 7.520 7.772 -0.252 RESID 96 (Y): N 121.000 121.000 120.301 0.699 RESID 96 (Y): HA 4.559 4.559 4.389 0.170 RESID 96 (Y): C 175.577 175.577 175.450 0.127 RESID 96 (Y): CA 58.039 58.039 57.134 0.905 RESID 96 (Y): CB 38.694 38.694 38.476 0.218 RESID 96 (Y): H 8.005 8.005 8.010 -0.005 RESID 97 (I): N 123.003 123.003 120.535 2.468 RESID 97 (I): HA 4.120 4.120 4.035 0.085 RESID 97 (I): C 175.194 175.194 174.030 1.164 RESID 97 (I): CA 60.929 60.929 59.249 1.679 RESID 97 (I): CB 39.044 39.044 39.645 -0.601 RESID 97 (I): H 7.832 7.832 7.727 0.105 RESID 98 (D): N 125.070 125.070 120.726 4.344 RESID 98 (D): HA 4.627 4.627 4.350 0.277 RESID 98 (D): C 174.976 174.976 175.187 -0.211 RESID 98 (D): CA 54.184 54.184 53.060 1.124 RESID 98 (D): CB 41.502 41.502 40.263 1.239 RESID 98 (D): H 8.245 8.245 7.999 0.246 N HA C CA CB H RESID 17 (E): -0.872 0.138 ----- ----- ----- 0.386 RESID 18 (Q): 0.853 -0.051 ----- ----- ----- 0.045 RESID 19 (W): 0.552 -0.660 2.528 2.534 1.045 0.720 RESID 20 (A): 1.203 0.325 0.752 1.262 0.334 0.927 RESID 21 (M): -0.605 0.554 0.257 -1.770 -1.682 0.892 RESID 22 (Q): 1.334 0.141 1.703 -0.610 -0.173 0.482 RESID 23 (T): 2.829 -0.265 1.003 1.258 -1.018 -0.006 RESID 24 (L): 3.587 -0.070 -0.782 0.147 -0.301 0.311 RESID 25 (M): 2.971 0.384 2.568 -2.760 0.049 0.361 RESID 26 (G): 2.860 ----- -0.917 0.371 ----- 0.782 RESID 27 (S): -5.895 0.162 0.198 -1.050 0.824 -0.312 RESID 28 (G): 2.679 ----- -0.720 0.114 ----- -0.552 RESID 29 (V): 2.502 0.891 1.573 1.032 0.367 0.245 RESID 30 (L): -0.883 1.057 -1.093 -1.091 -0.233 -0.084 RESID 31 (A): -0.588 -0.173 -0.334 -0.127 1.277 0.350 RESID 32 (R): -2.053 0.656 2.764 0.120 -0.182 0.113 RESID 33 (C): 3.174 -0.439 -0.187 1.609 -1.142 -0.256 RESID 34 (R): 1.470 -0.100 -0.013 0.342 0.541 -0.225 RESID 35 (I): 7.897 -0.187 1.076 0.966 0.578 1.072 RESID 36 (H): 2.467 -0.278 ----- ----- 1.942 0.569 RESID 37 (N): -1.094 -0.289 -1.138 1.879 -0.392 -0.153 RESID 38 (D): -6.269 -0.401 1.178 -0.250 -0.075 0.341 RESID 39 (V): 6.973 -0.222 -0.659 2.543 -2.395 1.022 RESID 40 (I): 3.283 0.144 0.335 0.953 -0.757 0.168 RESID 41 (L): -5.089 0.250 0.667 -0.794 0.048 0.007 RESID 42 (D): -4.522 0.450 0.129 -1.510 -0.479 0.147 RESID 43 (S): 1.590 -0.320 1.043 1.797 1.589 -0.129 RESID 44 (G): 2.341 ----- 0.151 -0.077 ----- 0.640 RESID 45 (N): 1.398 -0.028 -0.050 0.246 -0.904 0.761 RESID 46 (D): 0.292 -0.184 0.899 -0.484 2.372 -0.184 RESID 47 (A): -1.944 -0.309 -0.561 -0.516 -1.898 0.231 RESID 48 (S): 0.721 -0.208 ----- -0.140 ----- 0.492 RESID 49 (S): ----- ----- 0.371 0.502 ----- ----- RESID 50 (A): 1.159 -0.045 -0.372 0.488 0.416 0.197 RESID 51 (Y): -1.162 0.173 1.117 0.191 -0.806 -0.921 RESID 52 (K): 0.304 -0.135 0.116 0.975 ----- -0.186 RESID 53 (L): 1.720 0.226 -0.507 0.362 0.174 -0.529 RESID 54 (G): 21.149 ----- -0.925 0.790 ----- 0.279 RESID 55 (T): 0.236 0.358 -1.179 1.083 ----- -0.306 RESID 56 (Y): -0.693 0.110 0.395 -0.355 -0.742 -0.487 RESID 57 (L): -1.350 0.084 1.801 -0.461 0.135 1.080 RESID 58 (Y): 6.208 0.064 0.575 1.741 ----- 1.057 RESID 59 (Q): 2.467 0.405 2.976 ----- ----- 0.714 RESID 67 (F): ----- 0.589 -0.215 -3.359 3.694 ----- RESID 68 (N): 3.882 ----- 1.173 1.533 0.757 1.435 RESID 69 (T): 9.507 0.230 -1.013 -1.963 1.717 -0.843 RESID 70 (L): -3.890 -1.165 -0.147 -1.374 0.205 -0.224 RESID 71 (T): -0.687 -0.367 -1.322 -0.036 0.394 -0.418 RESID 72 (E): -0.103 0.031 0.575 -0.047 2.026 -0.799 RESID 73 (A): 0.645 -1.256 -0.355 -0.490 -0.222 -0.793 RESID 74 (R): -1.579 -0.185 0.835 1.310 0.075 -0.271 RESID 75 (D): 2.059 0.000 0.107 0.214 -0.921 0.399 RESID 76 (A): -0.210 0.256 1.533 0.160 -0.291 -0.215 RESID 77 (I): 2.062 -0.253 -1.515 2.097 0.240 -0.736 RESID 78 (K): 1.994 0.234 -0.163 1.160 0.990 0.075 RESID 79 (D): -2.048 -0.131 1.313 0.301 ----- 0.256 RESID 80 (A): -0.412 0.130 -0.954 -0.306 -0.256 -0.289 RESID 81 (Y): 0.799 -0.112 -0.306 0.619 0.050 0.042 RESID 82 (E): -1.699 -0.321 0.735 0.694 -0.647 0.824 RESID 83 (S): -0.878 -0.178 -1.038 0.565 -0.552 -0.567 RESID 84 (Y): -1.118 -0.066 -0.850 1.672 2.815 -1.019 RESID 85 (C): 0.243 -0.220 0.717 -2.533 -2.597 -0.039 RESID 86 (G): -1.321 ----- 0.713 0.337 ----- 2.367 RESID 87 (I): 4.566 -0.291 0.551 1.201 -2.995 0.747 RESID 88 (D): 1.655 -0.147 0.755 0.836 -0.648 -0.638 RESID 89 (D): -1.968 -0.043 -0.288 -1.519 0.556 -0.391 RESID 90 (C): 3.755 ----- 0.708 1.231 ----- 0.232 RESID 91 (P): ----- 0.105 0.577 -0.517 -0.058 ----- RESID 92 (Q): 1.005 -0.100 0.025 -1.032 0.305 -0.281 RESID 93 (C): 8.851 0.100 1.541 2.762 4.083 0.892 RESID 94 (S): 0.204 -0.272 -0.533 -0.532 -0.247 0.082 RESID 95 (K): 0.857 -0.144 -1.031 -0.326 -0.646 -0.252 RESID 96 (Y): 0.699 0.170 0.127 0.905 0.218 -0.005 RESID 97 (I): 2.468 0.085 1.164 1.679 -0.601 0.105 RESID 98 (D): 4.344 0.277 -0.211 1.124 1.239 0.246 DATA CS_STAT_INFO N RMS: 3.968 ppm Count: 72 Average Difference: -1.207 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 78 Average Difference: -0.024 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 71 Average Difference: -0.281 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 71 Average Difference: -0.249 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 60 Average Difference: -0.120 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 72 Average Difference: -0.139 +/- 0.608 ppm