For BMRB entry 17893: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.797 2.592 RESID 2 (I): HA 5.121 5.121 5.063 0.058 RESID 2 (I): CA 60.173 60.173 59.097 1.076 RESID 2 (I): CB 39.132 39.132 38.984 0.148 RESID 2 (I): H 9.112 9.112 7.675 1.437 RESID 3 (I): N 108.863 108.863 128.794 -19.931 RESID 3 (I): HA 4.433 4.433 4.191 0.242 RESID 3 (I): CA 60.154 60.154 60.272 -0.118 RESID 3 (I): CB 38.655 38.655 39.524 -0.869 RESID 3 (I): H 9.418 9.418 9.063 0.355 RESID 4 (N): N 123.919 123.919 125.806 -1.887 RESID 4 (N): HA 5.632 5.632 4.843 0.789 RESID 4 (N): CA 51.378 51.378 52.252 -0.874 RESID 4 (N): CB 41.037 41.037 38.871 2.166 RESID 4 (N): H 9.056 9.056 8.880 0.176 RESID 5 (N): N 120.944 120.944 123.725 -2.781 RESID 5 (N): HA 5.443 5.443 4.777 0.666 RESID 5 (N): CA 51.415 51.415 53.566 -2.151 RESID 5 (N): CB 39.813 39.813 39.404 0.409 RESID 5 (N): H 9.383 9.383 9.044 0.339 RESID 6 (L): N 120.594 120.594 123.101 -2.507 RESID 6 (L): HA 3.767 3.767 3.873 -0.106 RESID 6 (L): CA 59.699 59.699 59.053 0.646 RESID 6 (L): CB 40.805 40.805 41.543 -0.738 RESID 6 (L): H 8.531 8.531 9.217 -0.686 RESID 7 (K): N 118.212 118.212 118.030 0.182 RESID 7 (K): HA 3.933 3.933 3.969 -0.036 RESID 7 (K): CA 60.263 60.263 59.307 0.956 RESID 7 (K): CB 32.303 32.303 31.404 0.899 RESID 7 (K): H 8.933 8.933 7.744 1.189 RESID 8 (L): N 116.414 116.414 120.632 -4.218 RESID 8 (L): HA 4.173 4.173 4.086 0.087 RESID 8 (L): CA 57.390 57.390 57.240 0.150 RESID 8 (L): CB 42.028 42.028 42.005 0.023 RESID 8 (L): H 7.667 7.667 7.475 0.192 RESID 9 (I): N 119.134 119.134 119.024 0.110 RESID 9 (I): HA 3.814 3.814 3.562 0.252 RESID 9 (I): CA 62.856 62.856 65.466 -2.610 RESID 9 (I): CB 36.462 36.462 37.608 -1.146 RESID 9 (I): H 8.226 8.226 8.829 -0.603 RESID 10 (R): N 120.162 120.162 120.002 0.160 RESID 10 (R): HA 3.901 3.901 3.833 0.068 RESID 10 (R): CA 60.727 60.727 60.163 0.564 RESID 10 (R): CB 28.499 28.499 30.151 -1.652 RESID 10 (R): H 9.260 9.260 8.771 0.489 RESID 11 (E): N 115.948 115.948 117.847 -1.899 RESID 11 (E): HA 4.173 4.173 4.139 0.034 RESID 11 (E): CA 59.386 59.386 58.826 0.560 RESID 11 (E): CB 28.914 28.914 29.079 -0.165 RESID 11 (E): H 8.701 8.701 7.758 0.943 RESID 12 (K): N 122.900 122.900 120.093 2.807 RESID 12 (K): HA 4.222 4.222 4.044 0.178 RESID 12 (K): CA 59.416 59.416 59.326 0.090 RESID 12 (K): CB 31.998 31.998 32.617 -0.619 RESID 12 (K): H 8.254 8.254 7.840 0.414 RESID 13 (K): N 116.385 116.385 114.788 1.597 RESID 13 (K): HA 4.297 4.297 4.313 -0.016 RESID 13 (K): CA 55.031 55.031 55.830 -0.798 RESID 13 (K): CB 31.549 31.549 32.372 -0.823 RESID 13 (K): H 7.809 7.809 7.785 0.024 RESID 14 (K): N 115.317 115.317 115.581 -0.264 RESID 14 (K): HA 3.982 3.982 3.935 0.047 RESID 14 (K): CA 56.888 56.888 56.936 -0.048 RESID 14 (K): CB 28.286 28.286 29.547 -1.261 RESID 14 (K): H 8.069 8.069 7.852 0.217 RESID 15 (I): N 118.431 118.431 120.612 -2.181 RESID 15 (I): HA 4.623 4.623 4.179 0.444 RESID 15 (I): CA 59.199 59.199 59.510 -0.311 RESID 15 (I): CB 40.896 40.896 38.610 2.286 RESID 15 (I): H 7.569 7.569 8.305 -0.736 RESID 16 (S): N 125.034 125.034 122.062 2.972 RESID 16 (S): HA 4.585 4.585 4.688 -0.103 RESID 16 (S): CA 57.004 57.004 57.418 -0.414 RESID 16 (S): CB 64.914 64.914 65.359 -0.445 RESID 16 (S): H 9.440 9.440 8.622 0.818 RESID 17 (Q): N 120.228 120.228 122.967 -2.739 RESID 17 (Q): HA 3.787 3.787 3.969 -0.182 RESID 17 (Q): CA 61.516 61.516 60.124 1.392 RESID 17 (Q): CB 29.051 29.051 28.474 0.577 RESID 17 (Q): H 9.527 9.527 8.971 0.556 RESID 18 (S): N 112.979 112.979 114.664 -1.685 RESID 18 (S): HA 4.531 4.531 4.096 0.435 RESID 18 (S): CA 62.872 62.872 61.235 1.637 RESID 18 (S): CB 65.338 65.338 62.263 3.075 RESID 18 (S): H 8.949 8.949 8.495 0.454 RESID 19 (E): N 124.147 124.147 123.355 0.792 RESID 19 (E): HA 4.107 4.107 4.055 0.052 RESID 19 (E): CA 58.613 58.613 59.123 -0.511 RESID 19 (E): CB 29.539 29.539 29.453 0.086 RESID 19 (E): H 8.331 8.331 8.517 -0.186 RESID 20 (L): N 119.943 119.943 120.841 -0.898 RESID 20 (L): HA 4.154 4.154 3.936 0.218 RESID 20 (L): CA 57.574 57.574 58.096 -0.522 RESID 20 (L): CB 41.005 41.005 41.648 -0.643 RESID 20 (L): H 8.314 8.314 8.362 -0.048 RESID 21 (A): N 119.877 119.877 122.000 -2.123 RESID 21 (A): HA 3.724 3.724 3.898 -0.174 RESID 21 (A): CA 55.454 55.454 55.242 0.212 RESID 21 (A): CB 16.861 16.861 18.041 -1.180 RESID 21 (A): H 8.588 8.588 8.736 -0.148 RESID 22 (A): N 117.330 117.330 121.646 -4.316 RESID 22 (A): HA 4.264 4.264 3.978 0.286 RESID 22 (A): CA 54.609 54.609 54.763 -0.154 RESID 22 (A): CB 17.656 17.656 18.566 -0.910 RESID 22 (A): H 7.813 7.813 8.397 -0.584 RESID 23 (L): N 118.586 118.586 118.086 0.500 RESID 23 (L): HA 3.961 3.961 3.721 0.240 RESID 23 (L): CA 57.100 57.100 56.964 0.136 RESID 23 (L): CB 41.424 41.424 41.711 -0.287 RESID 23 (L): H 7.538 7.538 7.910 -0.372 RESID 24 (L): N 114.488 114.488 114.918 -0.430 RESID 24 (L): HA 4.264 4.264 4.119 0.145 RESID 24 (L): CA 54.794 54.794 55.022 -0.228 RESID 24 (L): CB 43.433 43.433 42.035 1.398 RESID 24 (L): H 7.449 7.449 7.814 -0.365 RESID 25 (E): N 114.895 114.895 115.759 -0.864 RESID 25 (E): HA 3.966 3.966 4.010 -0.044 RESID 25 (E): CA 57.148 57.148 57.201 -0.053 RESID 25 (E): CB 26.993 26.993 27.173 -0.180 RESID 25 (E): H 8.029 8.029 7.323 0.706 RESID 26 (V): N 109.738 109.738 111.608 -1.870 RESID 26 (V): HA 4.890 4.890 4.709 0.181 RESID 26 (V): CA 58.281 58.281 59.066 -0.786 RESID 26 (V): CB 35.295 35.295 34.372 0.923 RESID 26 (V): H 7.989 7.989 8.007 -0.018 RESID 27 (S): N 114.381 114.381 115.662 -1.281 RESID 27 (S): HA 4.644 4.644 4.412 0.232 RESID 27 (S): CA 56.445 56.445 57.798 -1.353 RESID 27 (S): CB 62.251 62.251 64.529 -2.278 RESID 27 (S): H 8.618 8.618 8.582 0.036 RESID 28 (R): N 115.323 115.323 128.795 -13.472 RESID 28 (R): HA 3.748 3.748 3.992 -0.244 RESID 28 (R): CA 59.919 59.919 59.976 -0.057 RESID 28 (R): CB 29.050 29.050 30.252 -1.202 RESID 28 (R): H 8.242 8.242 8.962 -0.720 RESID 29 (Q): N 117.343 117.343 116.520 0.823 RESID 29 (Q): HA 4.174 4.174 4.058 0.116 RESID 29 (Q): CA 59.085 59.085 58.720 0.365 RESID 29 (Q): CB 27.568 27.568 27.637 -0.069 RESID 29 (Q): H 8.827 8.827 8.492 0.335 RESID 30 (T): N 119.996 119.996 116.923 3.073 RESID 30 (T): HA 4.434 4.434 4.243 0.191 RESID 30 (T): CA 67.621 67.621 65.724 1.897 RESID 30 (T): CB 66.513 66.513 68.259 -1.746 RESID 30 (T): H 8.132 8.132 7.934 0.198 RESID 31 (I): N 118.828 118.828 122.283 -3.455 RESID 31 (I): HA 3.786 3.786 3.801 -0.015 RESID 31 (I): CA 61.029 61.029 63.260 -2.231 RESID 31 (I): CB 35.077 35.077 36.710 -1.633 RESID 31 (I): H 7.163 7.163 7.723 -0.560 RESID 32 (N): N 118.098 118.098 118.498 -0.400 RESID 32 (N): HA 4.355 4.355 4.408 -0.053 RESID 32 (N): CA 57.254 57.254 55.951 1.303 RESID 32 (N): CB 39.248 39.248 38.467 0.781 RESID 32 (N): H 8.656 8.656 8.909 -0.253 RESID 33 (G): N 124.952 124.952 107.393 17.559 RESID 33 (G): CA 47.140 47.140 46.138 1.002 RESID 33 (G): H 8.643 8.643 8.445 0.198 RESID 34 (I): N 122.233 122.233 122.549 -0.316 RESID 34 (I): HA 4.304 4.304 4.197 0.107 RESID 34 (I): CA 64.804 64.804 64.218 0.586 RESID 34 (I): CB 38.286 38.286 38.565 -0.279 RESID 34 (I): H 8.203 8.203 7.477 0.726 RESID 35 (E): N 120.686 120.686 115.764 4.922 RESID 35 (E): HA 4.214 4.214 4.318 -0.104 RESID 35 (E): CA 59.692 59.692 56.634 3.058 RESID 35 (E): CB 28.852 28.852 29.408 -0.556 RESID 35 (E): H 8.575 8.575 8.451 0.124 RESID 36 (K): N 116.029 116.029 120.847 -4.818 RESID 36 (K): HA 4.521 4.521 4.478 0.043 RESID 36 (K): CA 55.507 55.507 54.883 0.624 RESID 36 (K): CB 31.939 31.939 33.576 -1.637 RESID 36 (K): H 8.107 8.107 7.394 0.713 RESID 37 (N): N 114.692 114.692 116.807 -2.115 RESID 37 (N): HA 4.749 4.749 4.654 0.095 RESID 37 (N): CA 54.788 54.788 53.340 1.448 RESID 37 (N): CB 36.949 36.949 38.375 -1.426 RESID 37 (N): H 8.240 8.240 8.536 -0.296 RESID 38 (K): N 115.098 115.098 120.396 -5.298 RESID 38 (K): HA 4.436 4.436 4.053 0.383 RESID 38 (K): CA 56.178 56.178 58.593 -2.415 RESID 38 (K): CB 33.236 33.236 32.803 0.433 RESID 38 (K): H 8.727 8.727 7.900 0.827 RESID 39 (Y): N 117.011 117.011 113.293 3.718 RESID 39 (Y): HA 4.629 4.629 4.825 -0.196 RESID 39 (Y): CA 55.559 55.559 55.480 0.079 RESID 39 (Y): CB 39.903 39.903 38.902 1.001 RESID 39 (Y): H 7.087 7.087 6.922 0.165 RESID 40 (N): N 123.595 123.595 120.162 3.433 RESID 40 (N): HA 5.253 5.253 4.893 0.360 RESID 40 (N): CA 49.772 49.772 51.367 -1.595 RESID 40 (N): CB 38.476 38.476 39.043 -0.567 RESID 40 (N): H 8.842 8.842 8.508 0.334 RESID 41 (P): HA 3.809 3.809 4.502 -0.693 RESID 41 (P): CA 62.529 62.529 62.608 -0.079 RESID 41 (P): CB 31.561 31.561 32.184 -0.623 RESID 42 (S): N 125.580 125.580 115.531 10.049 RESID 42 (S): HA 4.581 4.581 4.273 0.308 RESID 42 (S): CA 57.380 57.380 57.880 -0.500 RESID 42 (S): CB 64.562 64.562 63.916 0.646 RESID 42 (S): H 8.033 8.033 8.148 -0.115 RESID 43 (L): N 120.759 120.759 125.009 -4.250 RESID 43 (L): HA 3.914 3.914 3.989 -0.075 RESID 43 (L): CA 58.345 58.345 58.524 -0.179 RESID 43 (L): CB 40.856 40.856 41.389 -0.533 RESID 43 (L): H 9.289 9.289 8.755 0.534 RESID 44 (Q): N 115.948 115.948 118.881 -2.933 RESID 44 (Q): HA 3.727 3.727 4.106 -0.379 RESID 44 (Q): CA 60.136 60.136 59.107 1.029 RESID 44 (Q): CB 28.250 28.250 27.916 0.334 RESID 44 (Q): H 8.906 8.906 8.661 0.245 RESID 45 (L): N 119.419 119.419 119.972 -0.553 RESID 45 (L): HA 3.925 3.925 4.045 -0.120 RESID 45 (L): CA 54.604 54.604 57.230 -2.627 RESID 45 (L): CB 40.627 40.627 41.281 -0.654 RESID 45 (L): H 8.078 8.078 7.912 0.166 RESID 46 (A): N 120.544 120.544 122.423 -1.879 RESID 46 (A): HA 4.048 4.048 3.930 0.118 RESID 46 (A): CA 55.744 55.744 55.323 0.421 RESID 46 (A): CB 19.733 19.733 17.947 1.786 RESID 46 (A): H 8.518 8.518 8.898 -0.380 RESID 47 (L): N 116.461 116.461 118.797 -2.336 RESID 47 (L): HA 4.215 4.215 3.876 0.339 RESID 47 (L): CA 57.501 57.501 58.102 -0.601 RESID 47 (L): CB 41.086 41.086 41.596 -0.510 RESID 47 (L): H 8.676 8.676 8.526 0.150 RESID 48 (K): N 120.958 120.958 120.223 0.735 RESID 48 (K): HA 3.600 3.600 4.062 -0.462 RESID 48 (K): CA 59.929 59.929 60.024 -0.095 RESID 48 (K): CB 32.268 32.268 32.473 -0.205 RESID 48 (K): H 8.036 8.036 8.157 -0.121 RESID 49 (I): N 120.407 120.407 120.487 -0.080 RESID 49 (I): HA 3.599 3.599 3.824 -0.225 RESID 49 (I): CA 67.202 67.202 65.753 1.449 RESID 49 (I): CB 37.653 37.653 37.961 -0.308 RESID 49 (I): H 8.779 8.779 8.609 0.170 RESID 50 (A): N 120.480 120.480 123.098 -2.618 RESID 50 (A): HA 4.079 4.079 4.104 -0.025 RESID 50 (A): CA 55.623 55.623 55.346 0.277 RESID 50 (A): CB 18.005 18.005 18.188 -0.183 RESID 50 (A): H 8.173 8.173 8.637 -0.464 RESID 51 (Y): N 117.118 117.118 120.514 -3.396 RESID 51 (Y): HA 4.365 4.365 4.007 0.358 RESID 51 (Y): CA 61.433 61.433 62.213 -0.780 RESID 51 (Y): CB 38.223 38.223 38.472 -0.249 RESID 51 (Y): H 8.169 8.169 8.549 -0.380 RESID 52 (Y): N 118.548 118.548 116.535 2.013 RESID 52 (Y): HA 4.321 4.321 4.138 0.183 RESID 52 (Y): CA 62.969 62.969 61.759 1.210 RESID 52 (Y): CB 37.478 37.478 38.436 -0.958 RESID 52 (Y): H 9.062 9.062 8.462 0.600 RESID 53 (L): N 115.380 115.380 116.496 -1.116 RESID 53 (L): HA 4.537 4.537 4.118 0.419 RESID 53 (L): CA 54.144 54.144 56.112 -1.968 RESID 53 (L): CB 40.096 40.096 42.243 -2.147 RESID 53 (L): H 8.394 8.394 8.412 -0.018 RESID 54 (N): N 122.105 122.105 115.838 6.267 RESID 54 (N): HA 4.456 4.456 4.306 0.150 RESID 54 (N): CA 53.791 53.791 54.018 -0.227 RESID 54 (N): CB 37.758 37.758 37.083 0.675 RESID 54 (N): H 8.091 8.091 7.992 0.099 RESID 55 (T): N 114.964 114.964 115.541 -0.577 RESID 55 (T): HA 4.947 4.947 4.707 0.240 RESID 55 (T): CA 60.062 60.062 59.978 0.084 RESID 55 (T): CB 74.945 74.945 71.302 3.643 RESID 55 (T): H 8.248 8.248 8.254 -0.006 RESID 56 (P): HA 4.610 4.610 4.554 0.056 RESID 56 (P): CA 62.842 62.842 62.597 0.245 RESID 56 (P): CB 31.946 31.946 32.514 -0.568 RESID 57 (L): N 127.597 127.597 125.153 2.444 RESID 57 (L): HA 4.071 4.071 4.137 -0.066 RESID 57 (L): CA 59.722 59.722 58.852 0.870 RESID 57 (L): CB 41.493 41.493 42.123 -0.630 RESID 57 (L): H 9.958 9.958 8.631 1.327 RESID 58 (E): N 123.260 123.260 116.760 6.500 RESID 58 (E): HA 4.886 4.886 4.357 0.529 RESID 58 (E): CA 58.517 58.517 58.927 -0.410 RESID 58 (E): CB 29.058 29.058 29.191 -0.133 RESID 58 (E): H 9.353 9.353 8.587 0.766 RESID 59 (D): N 117.681 117.681 117.994 -0.313 RESID 59 (D): HA 4.654 4.654 4.515 0.139 RESID 59 (D): CA 55.623 55.623 56.241 -0.618 RESID 59 (D): CB 39.991 39.991 40.943 -0.952 RESID 59 (D): H 8.012 8.012 7.749 0.263 RESID 60 (I): N 119.519 119.519 118.040 1.479 RESID 60 (I): HA 3.543 3.543 3.667 -0.124 RESID 60 (I): CA 63.906 63.906 64.094 -0.188 RESID 60 (I): CB 39.416 39.416 39.025 0.391 RESID 60 (I): H 8.210 8.210 7.281 0.929 RESID 61 (F): N 116.030 116.030 118.159 -2.129 RESID 61 (F): HA 5.446 5.446 5.512 -0.066 RESID 61 (F): CA 55.821 55.821 55.814 0.007 RESID 61 (F): CB 41.965 41.965 40.290 1.675 RESID 61 (F): H 8.530 8.530 8.806 -0.276 RESID 62 (Q): N 116.829 116.829 121.831 -5.002 RESID 62 (Q): HA 5.057 5.057 4.884 0.173 RESID 62 (Q): CA 53.989 53.989 53.620 0.369 RESID 62 (Q): CB 31.828 31.828 31.526 0.302 RESID 62 (Q): H 8.737 8.737 8.849 -0.112 RESID 63 (W): N 125.623 125.623 125.360 0.263 RESID 63 (W): HA 5.207 5.207 5.163 0.044 RESID 63 (W): CA 56.531 56.531 56.683 -0.152 RESID 63 (W): CB 30.704 30.704 31.116 -0.412 RESID 63 (W): H 9.464 9.464 8.756 0.708 RESID 64 (Q): N 127.029 127.029 122.822 4.207 RESID 64 (Q): HA 4.198 4.198 4.023 0.175 RESID 64 (Q): CA 51.502 51.502 52.186 -0.684 RESID 64 (Q): CB 30.673 30.673 30.856 -0.183 RESID 64 (Q): H 7.977 7.977 8.523 -0.546 RESID 65 (P): HA 4.680 4.680 4.536 0.144 RESID 65 (P): CA 61.655 61.655 63.021 -1.366 RESID 65 (P): CB 31.500 31.500 32.362 -0.862 N HA C CA CB H RESID 3 (I): -19.931 0.242 ----- -0.118 -0.869 0.355 RESID 4 (N): -1.887 0.789 ----- -0.874 2.166 0.176 RESID 5 (N): -2.781 0.666 ----- -2.151 0.409 0.339 RESID 6 (L): -2.507 -0.106 ----- 0.646 -0.738 -0.686 RESID 7 (K): 0.182 -0.036 ----- 0.956 0.899 1.189 RESID 8 (L): -4.218 0.087 ----- 0.150 0.023 0.192 RESID 9 (I): 0.110 0.252 ----- -2.610 -1.146 -0.603 RESID 10 (R): 0.160 0.068 ----- 0.564 -1.652 0.489 RESID 11 (E): -1.899 0.034 ----- 0.560 -0.165 0.943 RESID 12 (K): 2.807 0.178 ----- 0.090 -0.619 0.414 RESID 13 (K): 1.597 -0.016 ----- -0.798 -0.823 0.024 RESID 14 (K): -0.264 0.047 ----- -0.048 -1.261 0.217 RESID 15 (I): -2.181 0.444 ----- -0.311 2.286 -0.736 RESID 16 (S): 2.972 -0.103 ----- -0.414 -0.445 0.818 RESID 17 (Q): -2.739 -0.182 ----- 1.392 0.577 0.556 RESID 18 (S): -1.685 0.435 ----- 1.637 3.075 0.454 RESID 19 (E): 0.792 0.052 ----- -0.511 0.086 -0.186 RESID 20 (L): -0.898 0.218 ----- -0.522 -0.643 -0.048 RESID 21 (A): -2.123 -0.174 ----- 0.212 -1.180 -0.148 RESID 22 (A): -4.316 0.286 ----- -0.154 -0.910 -0.584 RESID 23 (L): 0.500 0.240 ----- 0.136 -0.287 -0.372 RESID 24 (L): -0.430 0.145 ----- -0.228 1.398 -0.365 RESID 25 (E): -0.864 -0.044 ----- -0.053 -0.180 0.706 RESID 26 (V): -1.870 0.181 ----- -0.786 0.923 -0.018 RESID 27 (S): -1.281 0.232 ----- -1.353 -2.278 0.036 RESID 28 (R): -13.472 -0.244 ----- -0.057 -1.202 -0.720 RESID 29 (Q): 0.823 0.116 ----- 0.365 -0.069 0.335 RESID 30 (T): 3.073 0.191 ----- 1.897 -1.746 0.198 RESID 31 (I): -3.455 -0.015 ----- -2.231 -1.633 -0.560 RESID 32 (N): -0.400 -0.053 ----- 1.303 0.781 -0.253 RESID 33 (G): 17.559 ----- ----- 1.002 ----- 0.198 RESID 34 (I): -0.316 0.107 ----- 0.586 -0.279 0.726 RESID 35 (E): 4.922 -0.104 ----- 3.058 -0.556 0.124 RESID 36 (K): -4.818 0.043 ----- 0.624 -1.637 0.713 RESID 37 (N): -2.115 0.095 ----- 1.448 -1.426 -0.296 RESID 38 (K): -5.298 0.383 ----- -2.415 0.433 0.827 RESID 39 (Y): 3.718 -0.196 ----- 0.079 1.001 0.165 RESID 40 (N): 3.433 0.360 ----- -1.595 -0.567 0.334 RESID 41 (P): ----- -0.693 ----- -0.079 -0.623 ----- RESID 42 (S): 10.049 0.308 ----- -0.500 0.646 -0.115 RESID 43 (L): -4.250 -0.075 ----- -0.179 -0.533 0.534 RESID 44 (Q): -2.933 -0.379 ----- 1.029 0.334 0.245 RESID 45 (L): -0.553 -0.120 ----- -2.627 -0.654 0.166 RESID 46 (A): -1.879 0.118 ----- 0.421 1.786 -0.380 RESID 47 (L): -2.336 0.339 ----- -0.601 -0.510 0.150 RESID 48 (K): 0.735 -0.462 ----- -0.095 -0.205 -0.121 RESID 49 (I): -0.080 -0.225 ----- 1.449 -0.308 0.170 RESID 50 (A): -2.618 -0.025 ----- 0.277 -0.183 -0.464 RESID 51 (Y): -3.396 0.358 ----- -0.780 -0.249 -0.380 RESID 52 (Y): 2.013 0.183 ----- 1.210 -0.958 0.600 RESID 53 (L): -1.116 0.419 ----- -1.968 -2.147 -0.018 RESID 54 (N): 6.267 0.150 ----- -0.227 0.675 0.099 RESID 55 (T): -0.577 0.240 ----- 0.084 3.643 -0.006 RESID 56 (P): ----- 0.056 ----- 0.245 -0.568 ----- RESID 57 (L): 2.444 -0.066 ----- 0.870 -0.630 1.327 RESID 58 (E): 6.500 0.529 ----- -0.410 -0.133 0.766 RESID 59 (D): -0.313 0.139 ----- -0.618 -0.952 0.263 RESID 60 (I): 1.479 -0.124 ----- -0.188 0.391 0.929 RESID 61 (F): -2.129 -0.066 ----- 0.007 1.675 -0.276 RESID 62 (Q): -5.002 0.173 ----- 0.369 0.302 -0.112 RESID 63 (W): 0.263 0.044 ----- -0.152 -0.412 0.708 RESID 64 (Q): 4.207 0.175 ----- -0.684 -0.183 -0.546 RESID 65 (P): ----- 0.144 ----- -1.366 -0.862 ----- DATA CS_STAT_INFO N RMS: 4.833 ppm Count: 61 Average Difference: 0.487 +/- 4.848 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 65 Average Difference: -0.101 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 64 Average Difference: 0.062 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 63 Average Difference: 0.139 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 61 Average Difference: -0.163 +/- 0.513 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 121.134 2.255 RESID 2 (I): HA 5.121 5.121 5.164 -0.043 RESID 2 (I): CA 60.173 60.173 59.357 0.816 RESID 2 (I): CB 39.132 39.132 39.389 -0.257 RESID 2 (I): H 9.112 9.112 7.750 1.362 RESID 3 (I): N 108.863 108.863 128.522 -19.659 RESID 3 (I): HA 4.433 4.433 4.197 0.236 RESID 3 (I): CA 60.154 60.154 60.221 -0.068 RESID 3 (I): CB 38.655 38.655 39.787 -1.132 RESID 3 (I): H 9.418 9.418 9.174 0.244 RESID 4 (N): N 123.919 123.919 125.906 -1.987 RESID 4 (N): HA 5.632 5.632 4.406 1.226 RESID 4 (N): CA 51.378 51.378 52.423 -1.045 RESID 4 (N): CB 41.037 41.037 38.709 2.328 RESID 4 (N): H 9.056 9.056 8.881 0.175 RESID 5 (N): N 120.944 120.944 124.277 -3.333 RESID 5 (N): HA 5.443 5.443 4.845 0.598 RESID 5 (N): CA 51.415 51.415 52.802 -1.387 RESID 5 (N): CB 39.813 39.813 39.753 0.060 RESID 5 (N): H 9.383 9.383 8.697 0.686 RESID 6 (L): N 120.594 120.594 123.071 -2.477 RESID 6 (L): HA 3.767 3.767 3.906 -0.139 RESID 6 (L): CA 59.699 59.699 59.292 0.407 RESID 6 (L): CB 40.805 40.805 41.632 -0.827 RESID 6 (L): H 8.531 8.531 9.144 -0.613 RESID 7 (K): N 118.212 118.212 118.085 0.127 RESID 7 (K): HA 3.933 3.933 4.012 -0.079 RESID 7 (K): CA 60.263 60.263 59.520 0.743 RESID 7 (K): CB 32.303 32.303 31.758 0.545 RESID 7 (K): H 8.933 8.933 7.745 1.188 RESID 8 (L): N 116.414 116.414 120.827 -4.413 RESID 8 (L): HA 4.173 4.173 4.239 -0.066 RESID 8 (L): CA 57.390 57.390 57.474 -0.084 RESID 8 (L): CB 42.028 42.028 41.928 0.100 RESID 8 (L): H 7.667 7.667 7.782 -0.115 RESID 9 (I): N 119.134 119.134 118.651 0.483 RESID 9 (I): HA 3.814 3.814 3.557 0.257 RESID 9 (I): CA 62.856 62.856 65.461 -2.605 RESID 9 (I): CB 36.462 36.462 37.516 -1.054 RESID 9 (I): H 8.226 8.226 8.666 -0.440 RESID 10 (R): N 120.162 120.162 120.425 -0.263 RESID 10 (R): HA 3.901 3.901 3.898 0.003 RESID 10 (R): CA 60.727 60.727 60.116 0.611 RESID 10 (R): CB 28.499 28.499 29.989 -1.490 RESID 10 (R): H 9.260 9.260 8.167 1.093 RESID 11 (E): N 115.948 115.948 119.414 -3.466 RESID 11 (E): HA 4.173 4.173 4.007 0.166 RESID 11 (E): CA 59.386 59.386 59.556 -0.170 RESID 11 (E): CB 28.914 28.914 29.409 -0.495 RESID 11 (E): H 8.701 8.701 8.911 -0.210 RESID 12 (K): N 122.900 122.900 119.662 3.238 RESID 12 (K): HA 4.222 4.222 4.001 0.221 RESID 12 (K): CA 59.416 59.416 59.496 -0.080 RESID 12 (K): CB 31.998 31.998 32.598 -0.600 RESID 12 (K): H 8.254 8.254 8.457 -0.204 RESID 13 (K): N 116.385 116.385 115.086 1.299 RESID 13 (K): HA 4.297 4.297 4.295 0.002 RESID 13 (K): CA 55.031 55.031 56.086 -1.055 RESID 13 (K): CB 31.549 31.549 32.636 -1.087 RESID 13 (K): H 7.809 7.809 7.794 0.015 RESID 14 (K): N 115.317 115.317 116.002 -0.685 RESID 14 (K): HA 3.982 3.982 3.936 0.046 RESID 14 (K): CA 56.888 56.888 56.807 0.081 RESID 14 (K): CB 28.286 28.286 29.607 -1.321 RESID 14 (K): H 8.069 8.069 7.346 0.723 RESID 15 (I): N 118.431 118.431 119.656 -1.225 RESID 15 (I): HA 4.623 4.623 4.098 0.525 RESID 15 (I): CA 59.199 59.199 60.399 -1.200 RESID 15 (I): CB 40.896 40.896 38.765 2.131 RESID 15 (I): H 7.569 7.569 8.074 -0.505 RESID 16 (S): N 125.034 125.034 123.234 1.800 RESID 16 (S): HA 4.585 4.585 4.650 -0.065 RESID 16 (S): CA 57.004 57.004 56.825 0.179 RESID 16 (S): CB 64.914 64.914 64.430 0.484 RESID 16 (S): H 9.440 9.440 9.721 -0.281 RESID 17 (Q): N 120.228 120.228 121.336 -1.108 RESID 17 (Q): HA 3.787 3.787 4.038 -0.251 RESID 17 (Q): CA 61.516 61.516 59.444 2.072 RESID 17 (Q): CB 29.051 29.051 27.778 1.273 RESID 17 (Q): H 9.527 9.527 8.865 0.662 RESID 18 (S): N 112.979 112.979 115.277 -2.298 RESID 18 (S): HA 4.531 4.531 4.023 0.508 RESID 18 (S): CA 62.872 62.872 62.036 0.836 RESID 18 (S): CB 65.338 65.338 62.792 2.546 RESID 18 (S): H 8.949 8.949 8.769 0.180 RESID 19 (E): N 124.147 124.147 121.666 2.481 RESID 19 (E): HA 4.107 4.107 4.053 0.054 RESID 19 (E): CA 58.613 58.613 58.544 0.069 RESID 19 (E): CB 29.539 29.539 29.013 0.526 RESID 19 (E): H 8.331 8.331 8.042 0.289 RESID 20 (L): N 119.943 119.943 121.892 -1.949 RESID 20 (L): HA 4.154 4.154 3.906 0.248 RESID 20 (L): CA 57.574 57.574 57.630 -0.056 RESID 20 (L): CB 41.005 41.005 41.422 -0.417 RESID 20 (L): H 8.314 8.314 7.548 0.766 RESID 21 (A): N 119.877 119.877 121.688 -1.811 RESID 21 (A): HA 3.724 3.724 3.912 -0.188 RESID 21 (A): CA 55.454 55.454 55.211 0.243 RESID 21 (A): CB 16.861 16.861 18.083 -1.222 RESID 21 (A): H 8.588 8.588 8.746 -0.158 RESID 22 (A): N 117.330 117.330 121.663 -4.333 RESID 22 (A): HA 4.264 4.264 3.994 0.270 RESID 22 (A): CA 54.609 54.609 54.746 -0.137 RESID 22 (A): CB 17.656 17.656 18.494 -0.838 RESID 22 (A): H 7.813 7.813 8.083 -0.270 RESID 23 (L): N 118.586 118.586 119.646 -1.060 RESID 23 (L): HA 3.961 3.961 3.667 0.294 RESID 23 (L): CA 57.100 57.100 57.334 -0.234 RESID 23 (L): CB 41.424 41.424 41.270 0.154 RESID 23 (L): H 7.538 7.538 8.466 -0.928 RESID 24 (L): N 114.488 114.488 116.945 -2.457 RESID 24 (L): HA 4.264 4.264 4.318 -0.054 RESID 24 (L): CA 54.794 54.794 55.535 -0.741 RESID 24 (L): CB 43.433 43.433 41.614 1.819 RESID 24 (L): H 7.449 7.449 8.220 -0.771 RESID 25 (E): N 114.895 114.895 114.953 -0.058 RESID 25 (E): HA 3.966 3.966 3.946 0.020 RESID 25 (E): CA 57.148 57.148 57.566 -0.418 RESID 25 (E): CB 26.993 26.993 26.984 0.009 RESID 25 (E): H 8.029 8.029 7.815 0.214 RESID 26 (V): N 109.738 109.738 111.739 -2.001 RESID 26 (V): HA 4.890 4.890 4.622 0.268 RESID 26 (V): CA 58.281 58.281 59.520 -1.239 RESID 26 (V): CB 35.295 35.295 35.042 0.253 RESID 26 (V): H 7.989 7.989 7.855 0.134 RESID 27 (S): N 114.381 114.381 115.767 -1.386 RESID 27 (S): HA 4.644 4.644 4.412 0.232 RESID 27 (S): CA 56.445 56.445 58.273 -1.828 RESID 27 (S): CB 62.251 62.251 64.002 -1.751 RESID 27 (S): H 8.618 8.618 8.409 0.209 RESID 28 (R): N 115.323 115.323 123.577 -8.254 RESID 28 (R): HA 3.748 3.748 3.949 -0.201 RESID 28 (R): CA 59.919 59.919 60.266 -0.347 RESID 28 (R): CB 29.050 29.050 29.853 -0.803 RESID 28 (R): H 8.242 8.242 9.000 -0.758 RESID 29 (Q): N 117.343 117.343 115.734 1.609 RESID 29 (Q): HA 4.174 4.174 4.114 0.060 RESID 29 (Q): CA 59.085 59.085 59.285 -0.201 RESID 29 (Q): CB 27.568 27.568 27.387 0.181 RESID 29 (Q): H 8.827 8.827 9.013 -0.186 RESID 30 (T): N 119.996 119.996 117.230 2.766 RESID 30 (T): HA 4.434 4.434 4.302 0.132 RESID 30 (T): CA 67.621 67.621 65.524 2.097 RESID 30 (T): CB 66.513 66.513 68.549 -2.036 RESID 30 (T): H 8.132 8.132 7.595 0.537 RESID 31 (I): N 118.828 118.828 122.181 -3.353 RESID 31 (I): HA 3.786 3.786 3.813 -0.027 RESID 31 (I): CA 61.029 61.029 62.916 -1.887 RESID 31 (I): CB 35.077 35.077 36.926 -1.849 RESID 31 (I): H 7.163 7.163 7.481 -0.318 RESID 32 (N): N 118.098 118.098 119.029 -0.931 RESID 32 (N): HA 4.355 4.355 4.595 -0.240 RESID 32 (N): CA 57.254 57.254 56.374 0.880 RESID 32 (N): CB 39.248 39.248 38.349 0.899 RESID 32 (N): H 8.656 8.656 8.935 -0.279 RESID 33 (G): N 124.952 124.952 108.411 16.541 RESID 33 (G): CA 47.140 47.140 46.542 0.598 RESID 33 (G): H 8.643 8.643 8.590 0.053 RESID 34 (I): N 122.233 122.233 122.363 -0.130 RESID 34 (I): HA 4.304 4.304 4.085 0.219 RESID 34 (I): CA 64.804 64.804 64.315 0.489 RESID 34 (I): CB 38.286 38.286 38.169 0.117 RESID 34 (I): H 8.203 8.203 7.110 1.093 RESID 35 (E): N 120.686 120.686 118.667 2.019 RESID 35 (E): HA 4.214 4.214 4.078 0.136 RESID 35 (E): CA 59.692 59.692 58.340 1.352 RESID 35 (E): CB 28.852 28.852 29.479 -0.627 RESID 35 (E): H 8.575 8.575 8.099 0.476 RESID 36 (K): N 116.029 116.029 118.446 -2.417 RESID 36 (K): HA 4.521 4.521 4.133 0.388 RESID 36 (K): CA 55.507 55.507 58.252 -2.745 RESID 36 (K): CB 31.939 31.939 33.189 -1.250 RESID 36 (K): H 8.107 8.107 8.182 -0.075 RESID 37 (N): N 114.692 114.692 108.320 6.372 RESID 37 (N): HA 4.749 4.749 4.573 0.176 RESID 37 (N): CA 54.788 54.788 53.752 1.036 RESID 37 (N): CB 36.949 36.949 37.367 -0.418 RESID 37 (N): H 8.240 8.240 8.035 0.205 RESID 38 (K): N 115.098 115.098 119.698 -4.600 RESID 38 (K): HA 4.436 4.436 4.081 0.355 RESID 38 (K): CA 56.178 56.178 58.890 -2.712 RESID 38 (K): CB 33.236 33.236 33.063 0.173 RESID 38 (K): H 8.727 8.727 8.213 0.514 RESID 39 (Y): N 117.011 117.011 111.695 5.316 RESID 39 (Y): HA 4.629 4.629 4.738 -0.109 RESID 39 (Y): CA 55.559 55.559 55.895 -0.336 RESID 39 (Y): CB 39.903 39.903 38.846 1.057 RESID 39 (Y): H 7.087 7.087 7.160 -0.073 RESID 40 (N): N 123.595 123.595 119.442 4.153 RESID 40 (N): HA 5.253 5.253 4.953 0.300 RESID 40 (N): CA 49.772 49.772 50.994 -1.222 RESID 40 (N): CB 38.476 38.476 39.452 -0.976 RESID 40 (N): H 8.842 8.842 8.544 0.298 RESID 41 (P): HA 3.809 3.809 4.580 -0.771 RESID 41 (P): CA 62.529 62.529 62.575 -0.046 RESID 41 (P): CB 31.561 31.561 32.238 -0.677 RESID 42 (S): N 125.580 125.580 115.581 9.999 RESID 42 (S): HA 4.581 4.581 4.261 0.320 RESID 42 (S): CA 57.380 57.380 57.942 -0.562 RESID 42 (S): CB 64.562 64.562 63.901 0.661 RESID 42 (S): H 8.033 8.033 8.169 -0.136 RESID 43 (L): N 120.759 120.759 124.711 -3.952 RESID 43 (L): HA 3.914 3.914 3.996 -0.082 RESID 43 (L): CA 58.345 58.345 58.485 -0.140 RESID 43 (L): CB 40.856 40.856 41.380 -0.525 RESID 43 (L): H 9.289 9.289 8.746 0.543 RESID 44 (Q): N 115.948 115.948 118.777 -2.829 RESID 44 (Q): HA 3.727 3.727 4.110 -0.383 RESID 44 (Q): CA 60.136 60.136 59.067 1.069 RESID 44 (Q): CB 28.250 28.250 27.898 0.352 RESID 44 (Q): H 8.906 8.906 8.680 0.226 RESID 45 (L): N 119.419 119.419 120.087 -0.668 RESID 45 (L): HA 3.925 3.925 4.019 -0.094 RESID 45 (L): CA 54.604 54.604 57.458 -2.854 RESID 45 (L): CB 40.627 40.627 41.357 -0.730 RESID 45 (L): H 8.078 8.078 7.969 0.109 RESID 46 (A): N 120.544 120.544 122.406 -1.862 RESID 46 (A): HA 4.048 4.048 3.978 0.070 RESID 46 (A): CA 55.744 55.744 55.320 0.424 RESID 46 (A): CB 19.733 19.733 17.998 1.735 RESID 46 (A): H 8.518 8.518 8.851 -0.333 RESID 47 (L): N 116.461 116.461 118.779 -2.318 RESID 47 (L): HA 4.215 4.215 3.849 0.366 RESID 47 (L): CA 57.501 57.501 58.121 -0.620 RESID 47 (L): CB 41.086 41.086 41.572 -0.486 RESID 47 (L): H 8.676 8.676 8.220 0.456 RESID 48 (K): N 120.958 120.958 120.088 0.870 RESID 48 (K): HA 3.600 3.600 3.928 -0.328 RESID 48 (K): CA 59.929 59.929 59.906 0.023 RESID 48 (K): CB 32.268 32.268 32.412 -0.144 RESID 48 (K): H 8.036 8.036 7.877 0.159 RESID 49 (I): N 120.407 120.407 120.540 -0.133 RESID 49 (I): HA 3.599 3.599 3.849 -0.250 RESID 49 (I): CA 67.202 67.202 65.795 1.407 RESID 49 (I): CB 37.653 37.653 37.906 -0.253 RESID 49 (I): H 8.779 8.779 8.523 0.256 RESID 50 (A): N 120.480 120.480 123.939 -3.459 RESID 50 (A): HA 4.079 4.079 4.148 -0.069 RESID 50 (A): CA 55.623 55.623 55.240 0.383 RESID 50 (A): CB 18.005 18.005 18.345 -0.340 RESID 50 (A): H 8.173 8.173 8.559 -0.386 RESID 51 (Y): N 117.118 117.118 120.042 -2.924 RESID 51 (Y): HA 4.365 4.365 3.990 0.375 RESID 51 (Y): CA 61.433 61.433 62.135 -0.702 RESID 51 (Y): CB 38.223 38.223 38.424 -0.201 RESID 51 (Y): H 8.169 8.169 8.339 -0.171 RESID 52 (Y): N 118.548 118.548 116.712 1.836 RESID 52 (Y): HA 4.321 4.321 4.186 0.135 RESID 52 (Y): CA 62.969 62.969 61.542 1.427 RESID 52 (Y): CB 37.478 37.478 38.297 -0.819 RESID 52 (Y): H 9.062 9.062 8.119 0.943 RESID 53 (L): N 115.380 115.380 116.685 -1.305 RESID 53 (L): HA 4.537 4.537 4.063 0.474 RESID 53 (L): CA 54.144 54.144 56.481 -2.337 RESID 53 (L): CB 40.096 40.096 42.154 -2.058 RESID 53 (L): H 8.394 8.394 8.718 -0.324 RESID 54 (N): N 122.105 122.105 113.726 8.379 RESID 54 (N): HA 4.456 4.456 4.357 0.099 RESID 54 (N): CA 53.791 53.791 53.519 0.272 RESID 54 (N): CB 37.758 37.758 37.756 0.002 RESID 54 (N): H 8.091 8.091 8.207 -0.116 RESID 55 (T): N 114.964 114.964 115.027 -0.063 RESID 55 (T): HA 4.947 4.947 4.803 0.144 RESID 55 (T): CA 60.062 60.062 60.216 -0.154 RESID 55 (T): CB 74.945 74.945 70.844 4.101 RESID 55 (T): H 8.248 8.248 7.918 0.330 RESID 56 (P): HA 4.610 4.610 4.634 -0.024 RESID 56 (P): CA 62.842 62.842 62.664 0.178 RESID 56 (P): CB 31.946 31.946 32.941 -0.995 RESID 57 (L): N 127.597 127.597 124.724 2.873 RESID 57 (L): HA 4.071 4.071 4.086 -0.015 RESID 57 (L): CA 59.722 59.722 58.825 0.897 RESID 57 (L): CB 41.493 41.493 42.090 -0.597 RESID 57 (L): H 9.958 9.958 8.614 1.344 RESID 58 (E): N 123.260 123.260 118.909 4.351 RESID 58 (E): HA 4.886 4.886 4.318 0.568 RESID 58 (E): CA 58.517 58.517 59.089 -0.572 RESID 58 (E): CB 29.058 29.058 29.081 -0.023 RESID 58 (E): H 9.353 9.353 8.820 0.533 RESID 59 (D): N 117.681 117.681 118.709 -1.028 RESID 59 (D): HA 4.654 4.654 4.455 0.199 RESID 59 (D): CA 55.623 55.623 56.696 -1.073 RESID 59 (D): CB 39.991 39.991 40.973 -0.982 RESID 59 (D): H 8.012 8.012 7.820 0.192 RESID 60 (I): N 119.519 119.519 116.021 3.498 RESID 60 (I): HA 3.543 3.543 3.898 -0.355 RESID 60 (I): CA 63.906 63.906 63.596 0.310 RESID 60 (I): CB 39.416 39.416 38.989 0.427 RESID 60 (I): H 8.210 8.210 7.139 1.071 RESID 61 (F): N 116.030 116.030 118.111 -2.081 RESID 61 (F): HA 5.446 5.446 5.606 -0.160 RESID 61 (F): CA 55.821 55.821 55.924 -0.103 RESID 61 (F): CB 41.965 41.965 41.558 0.407 RESID 61 (F): H 8.530 8.530 8.677 -0.147 RESID 62 (Q): N 116.829 116.829 120.684 -3.855 RESID 62 (Q): HA 5.057 5.057 4.915 0.142 RESID 62 (Q): CA 53.989 53.989 53.702 0.287 RESID 62 (Q): CB 31.828 31.828 32.257 -0.429 RESID 62 (Q): H 8.737 8.737 8.773 -0.036 RESID 63 (W): N 125.623 125.623 125.741 -0.118 RESID 63 (W): HA 5.207 5.207 5.440 -0.233 RESID 63 (W): CA 56.531 56.531 56.463 0.068 RESID 63 (W): CB 30.704 30.704 31.147 -0.443 RESID 63 (W): H 9.464 9.464 8.802 0.662 RESID 64 (Q): N 127.029 127.029 122.707 4.322 RESID 64 (Q): HA 4.198 4.198 4.033 0.165 RESID 64 (Q): CA 51.502 51.502 52.210 -0.708 RESID 64 (Q): CB 30.673 30.673 30.020 0.653 RESID 64 (Q): H 7.977 7.977 8.783 -0.806 RESID 65 (P): HA 4.680 4.680 4.393 0.287 RESID 65 (P): CA 61.655 61.655 64.970 -3.315 RESID 65 (P): CB 31.500 31.500 32.341 -0.841 N HA C CA CB H RESID 3 (I): -19.659 0.236 ----- -0.068 -1.132 0.244 RESID 4 (N): -1.987 1.226 ----- -1.045 2.328 0.175 RESID 5 (N): -3.333 0.598 ----- -1.387 0.060 0.686 RESID 6 (L): -2.477 -0.139 ----- 0.407 -0.827 -0.613 RESID 7 (K): 0.127 -0.079 ----- 0.743 0.545 1.188 RESID 8 (L): -4.413 -0.066 ----- -0.084 0.100 -0.115 RESID 9 (I): 0.483 0.257 ----- -2.605 -1.054 -0.440 RESID 10 (R): -0.263 0.003 ----- 0.611 -1.490 1.093 RESID 11 (E): -3.466 0.166 ----- -0.170 -0.495 -0.210 RESID 12 (K): 3.238 0.221 ----- -0.080 -0.600 -0.204 RESID 13 (K): 1.299 0.002 ----- -1.055 -1.087 0.015 RESID 14 (K): -0.685 0.046 ----- 0.081 -1.321 0.723 RESID 15 (I): -1.225 0.525 ----- -1.200 2.131 -0.505 RESID 16 (S): 1.800 -0.065 ----- 0.179 0.484 -0.281 RESID 17 (Q): -1.108 -0.251 ----- 2.072 1.273 0.662 RESID 18 (S): -2.298 0.508 ----- 0.836 2.546 0.180 RESID 19 (E): 2.481 0.054 ----- 0.069 0.526 0.289 RESID 20 (L): -1.949 0.248 ----- -0.056 -0.417 0.766 RESID 21 (A): -1.811 -0.188 ----- 0.243 -1.222 -0.158 RESID 22 (A): -4.333 0.270 ----- -0.137 -0.838 -0.270 RESID 23 (L): -1.060 0.294 ----- -0.234 0.154 -0.928 RESID 24 (L): -2.457 -0.054 ----- -0.741 1.819 -0.771 RESID 25 (E): -0.058 0.020 ----- -0.418 0.009 0.214 RESID 26 (V): -2.001 0.268 ----- -1.239 0.253 0.134 RESID 27 (S): -1.386 0.232 ----- -1.828 -1.751 0.209 RESID 28 (R): -8.254 -0.201 ----- -0.347 -0.803 -0.758 RESID 29 (Q): 1.609 0.060 ----- -0.201 0.181 -0.186 RESID 30 (T): 2.766 0.132 ----- 2.097 -2.036 0.537 RESID 31 (I): -3.353 -0.027 ----- -1.887 -1.849 -0.318 RESID 32 (N): -0.931 -0.240 ----- 0.880 0.899 -0.279 RESID 33 (G): 16.541 ----- ----- 0.598 ----- 0.053 RESID 34 (I): -0.130 0.219 ----- 0.489 0.117 1.093 RESID 35 (E): 2.019 0.136 ----- 1.352 -0.627 0.476 RESID 36 (K): -2.417 0.388 ----- -2.745 -1.250 -0.075 RESID 37 (N): 6.372 0.176 ----- 1.036 -0.418 0.205 RESID 38 (K): -4.600 0.355 ----- -2.712 0.173 0.514 RESID 39 (Y): 5.316 -0.109 ----- -0.336 1.057 -0.073 RESID 40 (N): 4.153 0.300 ----- -1.222 -0.976 0.298 RESID 41 (P): ----- -0.771 ----- -0.046 -0.677 ----- RESID 42 (S): 9.999 0.320 ----- -0.562 0.661 -0.136 RESID 43 (L): -3.952 -0.082 ----- -0.140 -0.525 0.543 RESID 44 (Q): -2.829 -0.383 ----- 1.069 0.352 0.226 RESID 45 (L): -0.668 -0.094 ----- -2.854 -0.730 0.109 RESID 46 (A): -1.862 0.070 ----- 0.424 1.735 -0.333 RESID 47 (L): -2.318 0.366 ----- -0.620 -0.486 0.456 RESID 48 (K): 0.870 -0.328 ----- 0.023 -0.144 0.159 RESID 49 (I): -0.133 -0.250 ----- 1.407 -0.253 0.256 RESID 50 (A): -3.459 -0.069 ----- 0.383 -0.340 -0.386 RESID 51 (Y): -2.924 0.375 ----- -0.702 -0.201 -0.171 RESID 52 (Y): 1.836 0.135 ----- 1.427 -0.819 0.943 RESID 53 (L): -1.305 0.474 ----- -2.337 -2.058 -0.324 RESID 54 (N): 8.379 0.099 ----- 0.272 0.002 -0.116 RESID 55 (T): -0.063 0.144 ----- -0.154 4.101 0.330 RESID 56 (P): ----- -0.024 ----- 0.178 -0.995 ----- RESID 57 (L): 2.873 -0.015 ----- 0.897 -0.597 1.344 RESID 58 (E): 4.351 0.568 ----- -0.572 -0.023 0.533 RESID 59 (D): -1.028 0.199 ----- -1.073 -0.982 0.192 RESID 60 (I): 3.498 -0.355 ----- 0.310 0.427 1.071 RESID 61 (F): -2.081 -0.160 ----- -0.103 0.407 -0.147 RESID 62 (Q): -3.855 0.142 ----- 0.287 -0.429 -0.036 RESID 63 (W): -0.118 -0.233 ----- 0.068 -0.443 0.662 RESID 64 (Q): 4.322 0.165 ----- -0.708 0.653 -0.806 RESID 65 (P): ----- 0.287 ----- -3.315 -0.841 ----- DATA CS_STAT_INFO N RMS: 4.621 ppm Count: 61 Average Difference: 0.257 +/- 4.652 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 65 Average Difference: -0.114 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 64 Average Difference: 0.246 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 63 Average Difference: 0.127 +/- 1.137 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 61 Average Difference: -0.152 +/- 0.537 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.958 2.431 RESID 2 (I): HA 5.121 5.121 5.072 0.049 RESID 2 (I): CA 60.173 60.173 59.625 0.548 RESID 2 (I): CB 39.132 39.132 38.754 0.378 RESID 2 (I): H 9.112 9.112 7.887 1.225 RESID 3 (I): N 108.863 108.863 129.148 -20.285 RESID 3 (I): HA 4.433 4.433 4.177 0.256 RESID 3 (I): CA 60.154 60.154 60.534 -0.380 RESID 3 (I): CB 38.655 38.655 39.572 -0.917 RESID 3 (I): H 9.418 9.418 9.127 0.291 RESID 4 (N): N 123.919 123.919 126.093 -2.174 RESID 4 (N): HA 5.632 5.632 4.699 0.933 RESID 4 (N): CA 51.378 51.378 52.260 -0.882 RESID 4 (N): CB 41.037 41.037 39.163 1.874 RESID 4 (N): H 9.056 9.056 8.862 0.194 RESID 5 (N): N 120.944 120.944 125.386 -4.442 RESID 5 (N): HA 5.443 5.443 4.780 0.663 RESID 5 (N): CA 51.415 51.415 52.889 -1.474 RESID 5 (N): CB 39.813 39.813 38.274 1.539 RESID 5 (N): H 9.383 9.383 9.060 0.323 RESID 6 (L): N 120.594 120.594 123.258 -2.664 RESID 6 (L): HA 3.767 3.767 3.892 -0.125 RESID 6 (L): CA 59.699 59.699 58.910 0.789 RESID 6 (L): CB 40.805 40.805 41.709 -0.904 RESID 6 (L): H 8.531 8.531 9.164 -0.633 RESID 7 (K): N 118.212 118.212 118.109 0.103 RESID 7 (K): HA 3.933 3.933 3.990 -0.057 RESID 7 (K): CA 60.263 60.263 59.227 1.036 RESID 7 (K): CB 32.303 32.303 31.462 0.841 RESID 7 (K): H 8.933 8.933 7.745 1.188 RESID 8 (L): N 116.414 116.414 120.671 -4.257 RESID 8 (L): HA 4.173 4.173 4.076 0.097 RESID 8 (L): CA 57.390 57.390 57.232 0.158 RESID 8 (L): CB 42.028 42.028 41.993 0.035 RESID 8 (L): H 7.667 7.667 7.397 0.270 RESID 9 (I): N 119.134 119.134 119.071 0.063 RESID 9 (I): HA 3.814 3.814 3.549 0.265 RESID 9 (I): CA 62.856 62.856 65.424 -2.568 RESID 9 (I): CB 36.462 36.462 37.578 -1.116 RESID 9 (I): H 8.226 8.226 8.731 -0.505 RESID 10 (R): N 120.162 120.162 119.720 0.442 RESID 10 (R): HA 3.901 3.901 3.815 0.086 RESID 10 (R): CA 60.727 60.727 60.161 0.566 RESID 10 (R): CB 28.499 28.499 30.163 -1.664 RESID 10 (R): H 9.260 9.260 8.773 0.487 RESID 11 (E): N 115.948 115.948 117.785 -1.837 RESID 11 (E): HA 4.173 4.173 4.161 0.012 RESID 11 (E): CA 59.386 59.386 58.839 0.547 RESID 11 (E): CB 28.914 28.914 29.044 -0.130 RESID 11 (E): H 8.701 8.701 7.846 0.855 RESID 12 (K): N 122.900 122.900 119.768 3.132 RESID 12 (K): HA 4.222 4.222 4.035 0.187 RESID 12 (K): CA 59.416 59.416 59.061 0.355 RESID 12 (K): CB 31.998 31.998 32.594 -0.596 RESID 12 (K): H 8.254 8.254 7.962 0.292 RESID 13 (K): N 116.385 116.385 114.365 2.020 RESID 13 (K): HA 4.297 4.297 4.407 -0.110 RESID 13 (K): CA 55.031 55.031 55.403 -0.372 RESID 13 (K): CB 31.549 31.549 32.705 -1.156 RESID 13 (K): H 7.809 7.809 7.625 0.184 RESID 14 (K): N 115.317 115.317 116.316 -0.999 RESID 14 (K): HA 3.982 3.982 3.935 0.047 RESID 14 (K): CA 56.888 56.888 56.740 0.148 RESID 14 (K): CB 28.286 28.286 29.440 -1.154 RESID 14 (K): H 8.069 8.069 8.029 0.040 RESID 15 (I): N 118.431 118.431 120.626 -2.195 RESID 15 (I): HA 4.623 4.623 4.119 0.504 RESID 15 (I): CA 59.199 59.199 59.843 -0.644 RESID 15 (I): CB 40.896 40.896 38.865 2.031 RESID 15 (I): H 7.569 7.569 8.809 -1.240 RESID 16 (S): N 125.034 125.034 120.184 4.850 RESID 16 (S): HA 4.585 4.585 4.655 -0.070 RESID 16 (S): CA 57.004 57.004 56.692 0.312 RESID 16 (S): CB 64.914 64.914 65.121 -0.207 RESID 16 (S): H 9.440 9.440 8.452 0.988 RESID 17 (Q): N 120.228 120.228 123.944 -3.716 RESID 17 (Q): HA 3.787 3.787 4.065 -0.278 RESID 17 (Q): CA 61.516 61.516 59.995 1.521 RESID 17 (Q): CB 29.051 29.051 28.829 0.222 RESID 17 (Q): H 9.527 9.527 8.927 0.600 RESID 18 (S): N 112.979 112.979 114.122 -1.143 RESID 18 (S): HA 4.531 4.531 4.108 0.423 RESID 18 (S): CA 62.872 62.872 62.309 0.563 RESID 18 (S): CB 65.338 65.338 62.268 3.070 RESID 18 (S): H 8.949 8.949 8.343 0.606 RESID 19 (E): N 124.147 124.147 122.649 1.498 RESID 19 (E): HA 4.107 4.107 4.057 0.050 RESID 19 (E): CA 58.613 58.613 58.352 0.261 RESID 19 (E): CB 29.539 29.539 28.636 0.903 RESID 19 (E): H 8.331 8.331 8.062 0.269 RESID 20 (L): N 119.943 119.943 122.013 -2.070 RESID 20 (L): HA 4.154 4.154 3.999 0.155 RESID 20 (L): CA 57.574 57.574 57.678 -0.104 RESID 20 (L): CB 41.005 41.005 41.365 -0.360 RESID 20 (L): H 8.314 8.314 7.895 0.419 RESID 21 (A): N 119.877 119.877 122.058 -2.181 RESID 21 (A): HA 3.724 3.724 3.918 -0.194 RESID 21 (A): CA 55.454 55.454 55.291 0.163 RESID 21 (A): CB 16.861 16.861 18.029 -1.168 RESID 21 (A): H 8.588 8.588 8.823 -0.235 RESID 22 (A): N 117.330 117.330 121.942 -4.612 RESID 22 (A): HA 4.264 4.264 3.971 0.293 RESID 22 (A): CA 54.609 54.609 54.811 -0.202 RESID 22 (A): CB 17.656 17.656 18.520 -0.864 RESID 22 (A): H 7.813 7.813 8.333 -0.520 RESID 23 (L): N 118.586 118.586 118.330 0.256 RESID 23 (L): HA 3.961 3.961 3.557 0.404 RESID 23 (L): CA 57.100 57.100 56.989 0.111 RESID 23 (L): CB 41.424 41.424 41.667 -0.243 RESID 23 (L): H 7.538 7.538 8.198 -0.660 RESID 24 (L): N 114.488 114.488 114.591 -0.103 RESID 24 (L): HA 4.264 4.264 4.214 0.050 RESID 24 (L): CA 54.794 54.794 55.008 -0.214 RESID 24 (L): CB 43.433 43.433 41.699 1.734 RESID 24 (L): H 7.449 7.449 7.896 -0.447 RESID 25 (E): N 114.895 114.895 115.239 -0.344 RESID 25 (E): HA 3.966 3.966 4.059 -0.093 RESID 25 (E): CA 57.148 57.148 57.144 0.004 RESID 25 (E): CB 26.993 26.993 27.353 -0.360 RESID 25 (E): H 8.029 8.029 7.475 0.554 RESID 26 (V): N 109.738 109.738 112.488 -2.750 RESID 26 (V): HA 4.890 4.890 4.633 0.257 RESID 26 (V): CA 58.281 58.281 59.395 -1.114 RESID 26 (V): CB 35.295 35.295 35.416 -0.121 RESID 26 (V): H 7.989 7.989 8.085 -0.096 RESID 27 (S): N 114.381 114.381 116.176 -1.795 RESID 27 (S): HA 4.644 4.644 4.528 0.116 RESID 27 (S): CA 56.445 56.445 58.058 -1.613 RESID 27 (S): CB 62.251 62.251 64.650 -2.399 RESID 27 (S): H 8.618 8.618 8.596 0.022 RESID 28 (R): N 115.323 115.323 121.988 -6.665 RESID 28 (R): HA 3.748 3.748 4.008 -0.260 RESID 28 (R): CA 59.919 59.919 59.948 -0.029 RESID 28 (R): CB 29.050 29.050 29.992 -0.942 RESID 28 (R): H 8.242 8.242 8.914 -0.672 RESID 29 (Q): N 117.343 117.343 116.342 1.001 RESID 29 (Q): HA 4.174 4.174 4.069 0.105 RESID 29 (Q): CA 59.085 59.085 58.933 0.152 RESID 29 (Q): CB 27.568 27.568 27.750 -0.182 RESID 29 (Q): H 8.827 8.827 8.825 0.002 RESID 30 (T): N 119.996 119.996 117.190 2.806 RESID 30 (T): HA 4.434 4.434 4.328 0.106 RESID 30 (T): CA 67.621 67.621 66.057 1.564 RESID 30 (T): CB 66.513 66.513 68.553 -2.040 RESID 30 (T): H 8.132 8.132 7.767 0.365 RESID 31 (I): N 118.828 118.828 122.036 -3.208 RESID 31 (I): HA 3.786 3.786 3.854 -0.068 RESID 31 (I): CA 61.029 61.029 63.678 -2.649 RESID 31 (I): CB 35.077 35.077 36.726 -1.649 RESID 31 (I): H 7.163 7.163 7.359 -0.196 RESID 32 (N): N 118.098 118.098 118.967 -0.869 RESID 32 (N): HA 4.355 4.355 4.381 -0.026 RESID 32 (N): CA 57.254 57.254 57.015 0.239 RESID 32 (N): CB 39.248 39.248 38.417 0.831 RESID 32 (N): H 8.656 8.656 8.547 0.109 RESID 33 (G): N 124.952 124.952 108.755 16.197 RESID 33 (G): CA 47.140 47.140 46.804 0.336 RESID 33 (G): H 8.643 8.643 8.663 -0.020 RESID 34 (I): N 122.233 122.233 122.525 -0.292 RESID 34 (I): HA 4.304 4.304 4.083 0.221 RESID 34 (I): CA 64.804 64.804 64.511 0.293 RESID 34 (I): CB 38.286 38.286 38.179 0.107 RESID 34 (I): H 8.203 8.203 7.429 0.774 RESID 35 (E): N 120.686 120.686 118.430 2.256 RESID 35 (E): HA 4.214 4.214 4.055 0.159 RESID 35 (E): CA 59.692 59.692 58.851 0.841 RESID 35 (E): CB 28.852 28.852 29.434 -0.582 RESID 35 (E): H 8.575 8.575 8.086 0.489 RESID 36 (K): N 116.029 116.029 118.157 -2.128 RESID 36 (K): HA 4.521 4.521 4.091 0.430 RESID 36 (K): CA 55.507 55.507 58.160 -2.653 RESID 36 (K): CB 31.939 31.939 32.967 -1.028 RESID 36 (K): H 8.107 8.107 8.152 -0.045 RESID 37 (N): N 114.692 114.692 109.118 5.574 RESID 37 (N): HA 4.749 4.749 4.513 0.236 RESID 37 (N): CA 54.788 54.788 53.718 1.070 RESID 37 (N): CB 36.949 36.949 36.851 0.098 RESID 37 (N): H 8.240 8.240 8.269 -0.029 RESID 38 (K): N 115.098 115.098 120.576 -5.478 RESID 38 (K): HA 4.436 4.436 4.011 0.425 RESID 38 (K): CA 56.178 56.178 58.624 -2.446 RESID 38 (K): CB 33.236 33.236 32.992 0.244 RESID 38 (K): H 8.727 8.727 8.233 0.494 RESID 39 (Y): N 117.011 117.011 111.926 5.085 RESID 39 (Y): HA 4.629 4.629 4.707 -0.078 RESID 39 (Y): CA 55.559 55.559 54.947 0.612 RESID 39 (Y): CB 39.903 39.903 38.901 1.002 RESID 39 (Y): H 7.087 7.087 7.161 -0.074 RESID 40 (N): N 123.595 123.595 120.710 2.885 RESID 40 (N): HA 5.253 5.253 4.843 0.410 RESID 40 (N): CA 49.772 49.772 51.611 -1.839 RESID 40 (N): CB 38.476 38.476 38.368 0.108 RESID 40 (N): H 8.842 8.842 8.532 0.310 RESID 41 (P): HA 3.809 3.809 4.446 -0.637 RESID 41 (P): CA 62.529 62.529 62.809 -0.280 RESID 41 (P): CB 31.561 31.561 32.248 -0.687 RESID 42 (S): N 125.580 125.580 116.178 9.402 RESID 42 (S): HA 4.581 4.581 4.247 0.334 RESID 42 (S): CA 57.380 57.380 57.927 -0.547 RESID 42 (S): CB 64.562 64.562 63.957 0.605 RESID 42 (S): H 8.033 8.033 8.154 -0.121 RESID 43 (L): N 120.759 120.759 124.819 -4.060 RESID 43 (L): HA 3.914 3.914 3.995 -0.081 RESID 43 (L): CA 58.345 58.345 58.546 -0.201 RESID 43 (L): CB 40.856 40.856 41.355 -0.499 RESID 43 (L): H 9.289 9.289 8.754 0.535 RESID 44 (Q): N 115.948 115.948 118.946 -2.998 RESID 44 (Q): HA 3.727 3.727 4.114 -0.387 RESID 44 (Q): CA 60.136 60.136 59.142 0.995 RESID 44 (Q): CB 28.250 28.250 27.916 0.334 RESID 44 (Q): H 8.906 8.906 8.669 0.237 RESID 45 (L): N 119.419 119.419 120.157 -0.738 RESID 45 (L): HA 3.925 3.925 3.987 -0.062 RESID 45 (L): CA 54.604 54.604 57.622 -3.018 RESID 45 (L): CB 40.627 40.627 41.361 -0.734 RESID 45 (L): H 8.078 8.078 8.020 0.058 RESID 46 (A): N 120.544 120.544 122.372 -1.828 RESID 46 (A): HA 4.048 4.048 4.026 0.022 RESID 46 (A): CA 55.744 55.744 55.364 0.380 RESID 46 (A): CB 19.733 19.733 18.018 1.715 RESID 46 (A): H 8.518 8.518 8.950 -0.432 RESID 47 (L): N 116.461 116.461 119.104 -2.643 RESID 47 (L): HA 4.215 4.215 3.871 0.344 RESID 47 (L): CA 57.501 57.501 58.215 -0.715 RESID 47 (L): CB 41.086 41.086 41.596 -0.510 RESID 47 (L): H 8.676 8.676 8.485 0.191 RESID 48 (K): N 120.958 120.958 119.860 1.098 RESID 48 (K): HA 3.600 3.600 4.056 -0.456 RESID 48 (K): CA 59.929 59.929 60.218 -0.289 RESID 48 (K): CB 32.268 32.268 32.456 -0.188 RESID 48 (K): H 8.036 8.036 8.443 -0.407 RESID 49 (I): N 120.407 120.407 120.601 -0.194 RESID 49 (I): HA 3.599 3.599 3.817 -0.218 RESID 49 (I): CA 67.202 67.202 65.805 1.397 RESID 49 (I): CB 37.653 37.653 37.948 -0.295 RESID 49 (I): H 8.779 8.779 8.566 0.213 RESID 50 (A): N 120.480 120.480 123.682 -3.202 RESID 50 (A): HA 4.079 4.079 4.127 -0.048 RESID 50 (A): CA 55.623 55.623 55.156 0.467 RESID 50 (A): CB 18.005 18.005 18.484 -0.479 RESID 50 (A): H 8.173 8.173 8.730 -0.557 RESID 51 (Y): N 117.118 117.118 120.430 -3.312 RESID 51 (Y): HA 4.365 4.365 3.977 0.388 RESID 51 (Y): CA 61.433 61.433 62.227 -0.794 RESID 51 (Y): CB 38.223 38.223 38.465 -0.242 RESID 51 (Y): H 8.169 8.169 8.697 -0.528 RESID 52 (Y): N 118.548 118.548 116.060 2.488 RESID 52 (Y): HA 4.321 4.321 4.195 0.126 RESID 52 (Y): CA 62.969 62.969 61.797 1.171 RESID 52 (Y): CB 37.478 37.478 38.587 -1.109 RESID 52 (Y): H 9.062 9.062 8.366 0.696 RESID 53 (L): N 115.380 115.380 117.022 -1.642 RESID 53 (L): HA 4.537 4.537 4.058 0.479 RESID 53 (L): CA 54.144 54.144 56.837 -2.693 RESID 53 (L): CB 40.096 40.096 42.379 -2.283 RESID 53 (L): H 8.394 8.394 8.709 -0.315 RESID 54 (N): N 122.105 122.105 114.965 7.140 RESID 54 (N): HA 4.456 4.456 4.331 0.125 RESID 54 (N): CA 53.791 53.791 54.133 -0.341 RESID 54 (N): CB 37.758 37.758 37.228 0.530 RESID 54 (N): H 8.091 8.091 8.274 -0.183 RESID 55 (T): N 114.964 114.964 114.751 0.213 RESID 55 (T): HA 4.947 4.947 4.631 0.316 RESID 55 (T): CA 60.062 60.062 60.930 -0.868 RESID 55 (T): CB 74.945 74.945 71.952 2.993 RESID 55 (T): H 8.248 8.248 7.616 0.632 RESID 56 (P): HA 4.610 4.610 4.573 0.037 RESID 56 (P): CA 62.842 62.842 62.599 0.243 RESID 56 (P): CB 31.946 31.946 32.606 -0.660 RESID 57 (L): N 127.597 127.597 125.341 2.256 RESID 57 (L): HA 4.071 4.071 4.052 0.019 RESID 57 (L): CA 59.722 59.722 58.869 0.853 RESID 57 (L): CB 41.493 41.493 42.089 -0.596 RESID 57 (L): H 9.958 9.958 8.664 1.294 RESID 58 (E): N 123.260 123.260 118.378 4.882 RESID 58 (E): HA 4.886 4.886 4.244 0.642 RESID 58 (E): CA 58.517 58.517 59.179 -0.662 RESID 58 (E): CB 29.058 29.058 29.153 -0.095 RESID 58 (E): H 9.353 9.353 8.683 0.670 RESID 59 (D): N 117.681 117.681 117.831 -0.150 RESID 59 (D): HA 4.654 4.654 4.494 0.160 RESID 59 (D): CA 55.623 55.623 56.382 -0.759 RESID 59 (D): CB 39.991 39.991 41.160 -1.169 RESID 59 (D): H 8.012 8.012 7.776 0.236 RESID 60 (I): N 119.519 119.519 117.457 2.062 RESID 60 (I): HA 3.543 3.543 3.735 -0.192 RESID 60 (I): CA 63.906 63.906 64.128 -0.222 RESID 60 (I): CB 39.416 39.416 39.184 0.232 RESID 60 (I): H 8.210 8.210 7.335 0.875 RESID 61 (F): N 116.030 116.030 117.647 -1.617 RESID 61 (F): HA 5.446 5.446 5.735 -0.289 RESID 61 (F): CA 55.821 55.821 55.665 0.156 RESID 61 (F): CB 41.965 41.965 42.042 -0.077 RESID 61 (F): H 8.530 8.530 8.699 -0.169 RESID 62 (Q): N 116.829 116.829 119.718 -2.889 RESID 62 (Q): HA 5.057 5.057 4.905 0.152 RESID 62 (Q): CA 53.989 53.989 53.706 0.282 RESID 62 (Q): CB 31.828 31.828 32.110 -0.282 RESID 62 (Q): H 8.737 8.737 8.948 -0.211 RESID 63 (W): N 125.623 125.623 126.124 -0.501 RESID 63 (W): HA 5.207 5.207 5.317 -0.110 RESID 63 (W): CA 56.531 56.531 56.810 -0.279 RESID 63 (W): CB 30.704 30.704 30.721 -0.017 RESID 63 (W): H 9.464 9.464 8.786 0.678 RESID 64 (Q): N 127.029 127.029 124.923 2.106 RESID 64 (Q): HA 4.198 4.198 4.131 0.067 RESID 64 (Q): CA 51.502 51.502 51.888 -0.386 RESID 64 (Q): CB 30.673 30.673 29.478 1.195 RESID 64 (Q): H 7.977 7.977 8.974 -0.997 RESID 65 (P): HA 4.680 4.680 4.677 0.003 RESID 65 (P): CA 61.655 61.655 63.355 -1.700 RESID 65 (P): CB 31.500 31.500 32.182 -0.682 N HA C CA CB H RESID 3 (I): -20.285 0.256 ----- -0.380 -0.917 0.291 RESID 4 (N): -2.174 0.933 ----- -0.882 1.874 0.194 RESID 5 (N): -4.442 0.663 ----- -1.474 1.539 0.323 RESID 6 (L): -2.664 -0.125 ----- 0.789 -0.904 -0.633 RESID 7 (K): 0.103 -0.057 ----- 1.036 0.841 1.188 RESID 8 (L): -4.257 0.097 ----- 0.158 0.035 0.270 RESID 9 (I): 0.063 0.265 ----- -2.568 -1.116 -0.505 RESID 10 (R): 0.442 0.086 ----- 0.566 -1.664 0.487 RESID 11 (E): -1.837 0.012 ----- 0.547 -0.130 0.855 RESID 12 (K): 3.132 0.187 ----- 0.355 -0.596 0.292 RESID 13 (K): 2.020 -0.110 ----- -0.372 -1.156 0.184 RESID 14 (K): -0.999 0.047 ----- 0.148 -1.154 0.040 RESID 15 (I): -2.195 0.504 ----- -0.644 2.031 -1.240 RESID 16 (S): 4.850 -0.070 ----- 0.312 -0.207 0.988 RESID 17 (Q): -3.716 -0.278 ----- 1.521 0.222 0.600 RESID 18 (S): -1.143 0.423 ----- 0.563 3.070 0.606 RESID 19 (E): 1.498 0.050 ----- 0.261 0.903 0.269 RESID 20 (L): -2.070 0.155 ----- -0.104 -0.360 0.419 RESID 21 (A): -2.181 -0.194 ----- 0.163 -1.168 -0.235 RESID 22 (A): -4.612 0.293 ----- -0.202 -0.864 -0.520 RESID 23 (L): 0.256 0.404 ----- 0.111 -0.243 -0.660 RESID 24 (L): -0.103 0.050 ----- -0.214 1.734 -0.447 RESID 25 (E): -0.344 -0.093 ----- 0.004 -0.360 0.554 RESID 26 (V): -2.750 0.257 ----- -1.114 -0.121 -0.096 RESID 27 (S): -1.795 0.116 ----- -1.613 -2.399 0.022 RESID 28 (R): -6.665 -0.260 ----- -0.029 -0.942 -0.672 RESID 29 (Q): 1.001 0.105 ----- 0.152 -0.182 0.002 RESID 30 (T): 2.806 0.106 ----- 1.564 -2.040 0.365 RESID 31 (I): -3.208 -0.068 ----- -2.649 -1.649 -0.196 RESID 32 (N): -0.869 -0.026 ----- 0.239 0.831 0.109 RESID 33 (G): 16.197 ----- ----- 0.336 ----- -0.020 RESID 34 (I): -0.292 0.221 ----- 0.293 0.107 0.774 RESID 35 (E): 2.256 0.159 ----- 0.841 -0.582 0.489 RESID 36 (K): -2.128 0.430 ----- -2.653 -1.028 -0.045 RESID 37 (N): 5.574 0.236 ----- 1.070 0.098 -0.029 RESID 38 (K): -5.478 0.425 ----- -2.446 0.244 0.494 RESID 39 (Y): 5.085 -0.078 ----- 0.612 1.002 -0.074 RESID 40 (N): 2.885 0.410 ----- -1.839 0.108 0.310 RESID 41 (P): ----- -0.637 ----- -0.280 -0.687 ----- RESID 42 (S): 9.402 0.334 ----- -0.547 0.605 -0.121 RESID 43 (L): -4.060 -0.081 ----- -0.201 -0.499 0.535 RESID 44 (Q): -2.998 -0.387 ----- 0.995 0.334 0.237 RESID 45 (L): -0.738 -0.062 ----- -3.018 -0.734 0.058 RESID 46 (A): -1.828 0.022 ----- 0.380 1.715 -0.432 RESID 47 (L): -2.643 0.344 ----- -0.715 -0.510 0.191 RESID 48 (K): 1.098 -0.456 ----- -0.289 -0.188 -0.407 RESID 49 (I): -0.194 -0.218 ----- 1.397 -0.295 0.213 RESID 50 (A): -3.202 -0.048 ----- 0.467 -0.479 -0.557 RESID 51 (Y): -3.312 0.388 ----- -0.794 -0.242 -0.528 RESID 52 (Y): 2.488 0.126 ----- 1.171 -1.109 0.696 RESID 53 (L): -1.642 0.479 ----- -2.693 -2.283 -0.315 RESID 54 (N): 7.140 0.125 ----- -0.341 0.530 -0.183 RESID 55 (T): 0.213 0.316 ----- -0.868 2.993 0.632 RESID 56 (P): ----- 0.037 ----- 0.243 -0.660 ----- RESID 57 (L): 2.256 0.019 ----- 0.853 -0.596 1.294 RESID 58 (E): 4.882 0.642 ----- -0.662 -0.095 0.670 RESID 59 (D): -0.150 0.160 ----- -0.759 -1.169 0.236 RESID 60 (I): 2.062 -0.192 ----- -0.222 0.232 0.875 RESID 61 (F): -1.617 -0.289 ----- 0.156 -0.077 -0.169 RESID 62 (Q): -2.889 0.152 ----- 0.282 -0.282 -0.211 RESID 63 (W): -0.501 -0.110 ----- -0.279 -0.017 0.678 RESID 64 (Q): 2.106 0.067 ----- -0.386 1.195 -0.997 RESID 65 (P): ----- 0.003 ----- -1.700 -0.682 ----- DATA CS_STAT_INFO N RMS: 4.545 ppm Count: 61 Average Difference: 0.324 +/- 4.571 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 65 Average Difference: -0.117 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 64 Average Difference: 0.231 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 63 Average Difference: 0.123 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 61 Average Difference: -0.137 +/- 0.536 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.786 2.603 RESID 2 (I): HA 5.121 5.121 4.854 0.267 RESID 2 (I): CA 60.173 60.173 59.084 1.089 RESID 2 (I): CB 39.132 39.132 39.195 -0.063 RESID 2 (I): H 9.112 9.112 7.592 1.520 RESID 3 (I): N 108.863 108.863 128.662 -19.799 RESID 3 (I): HA 4.433 4.433 4.231 0.202 RESID 3 (I): CA 60.154 60.154 60.090 0.064 RESID 3 (I): CB 38.655 38.655 40.177 -1.522 RESID 3 (I): H 9.418 9.418 8.993 0.425 RESID 4 (N): N 123.919 123.919 126.029 -2.110 RESID 4 (N): HA 5.632 5.632 4.699 0.933 RESID 4 (N): CA 51.378 51.378 51.877 -0.499 RESID 4 (N): CB 41.037 41.037 38.847 2.190 RESID 4 (N): H 9.056 9.056 8.887 0.169 RESID 5 (N): N 120.944 120.944 125.655 -4.711 RESID 5 (N): HA 5.443 5.443 4.732 0.711 RESID 5 (N): CA 51.415 51.415 53.052 -1.637 RESID 5 (N): CB 39.813 39.813 38.066 1.747 RESID 5 (N): H 9.383 9.383 9.169 0.214 RESID 6 (L): N 120.594 120.594 122.937 -2.343 RESID 6 (L): HA 3.767 3.767 3.880 -0.113 RESID 6 (L): CA 59.699 59.699 59.131 0.568 RESID 6 (L): CB 40.805 40.805 41.636 -0.831 RESID 6 (L): H 8.531 8.531 9.098 -0.567 RESID 7 (K): N 118.212 118.212 117.809 0.403 RESID 7 (K): HA 3.933 3.933 3.985 -0.052 RESID 7 (K): CA 60.263 60.263 59.257 1.006 RESID 7 (K): CB 32.303 32.303 31.464 0.839 RESID 7 (K): H 8.933 8.933 7.793 1.140 RESID 8 (L): N 116.414 116.414 120.513 -4.099 RESID 8 (L): HA 4.173 4.173 4.066 0.107 RESID 8 (L): CA 57.390 57.390 57.297 0.093 RESID 8 (L): CB 42.028 42.028 41.993 0.035 RESID 8 (L): H 7.667 7.667 7.478 0.189 RESID 9 (I): N 119.134 119.134 118.786 0.348 RESID 9 (I): HA 3.814 3.814 3.551 0.263 RESID 9 (I): CA 62.856 62.856 65.366 -2.510 RESID 9 (I): CB 36.462 36.462 37.608 -1.146 RESID 9 (I): H 8.226 8.226 8.734 -0.508 RESID 10 (R): N 120.162 120.162 119.906 0.256 RESID 10 (R): HA 3.901 3.901 3.901 0.000 RESID 10 (R): CA 60.727 60.727 60.200 0.527 RESID 10 (R): CB 28.499 28.499 30.084 -1.585 RESID 10 (R): H 9.260 9.260 8.628 0.632 RESID 11 (E): N 115.948 115.948 117.842 -1.894 RESID 11 (E): HA 4.173 4.173 4.091 0.082 RESID 11 (E): CA 59.386 59.386 58.966 0.420 RESID 11 (E): CB 28.914 28.914 29.308 -0.394 RESID 11 (E): H 8.701 8.701 7.785 0.916 RESID 12 (K): N 122.900 122.900 120.191 2.709 RESID 12 (K): HA 4.222 4.222 4.019 0.203 RESID 12 (K): CA 59.416 59.416 59.183 0.233 RESID 12 (K): CB 31.998 31.998 32.528 -0.530 RESID 12 (K): H 8.254 8.254 7.694 0.560 RESID 13 (K): N 116.385 116.385 114.261 2.124 RESID 13 (K): HA 4.297 4.297 4.319 -0.022 RESID 13 (K): CA 55.031 55.031 55.605 -0.574 RESID 13 (K): CB 31.549 31.549 32.600 -1.051 RESID 13 (K): H 7.809 7.809 7.582 0.227 RESID 14 (K): N 115.317 115.317 117.558 -2.241 RESID 14 (K): HA 3.982 3.982 3.933 0.049 RESID 14 (K): CA 56.888 56.888 56.827 0.061 RESID 14 (K): CB 28.286 28.286 29.490 -1.204 RESID 14 (K): H 8.069 8.069 8.008 0.061 RESID 15 (I): N 118.431 118.431 120.748 -2.317 RESID 15 (I): HA 4.623 4.623 4.213 0.410 RESID 15 (I): CA 59.199 59.199 60.135 -0.936 RESID 15 (I): CB 40.896 40.896 40.322 0.574 RESID 15 (I): H 7.569 7.569 8.323 -0.754 RESID 16 (S): N 125.034 125.034 120.810 4.224 RESID 16 (S): HA 4.585 4.585 4.422 0.163 RESID 16 (S): CA 57.004 57.004 57.659 -0.655 RESID 16 (S): CB 64.914 64.914 64.271 0.643 RESID 16 (S): H 9.440 9.440 8.720 0.720 RESID 17 (Q): N 120.228 120.228 127.035 -6.807 RESID 17 (Q): HA 3.787 3.787 4.033 -0.246 RESID 17 (Q): CA 61.516 61.516 59.123 2.393 RESID 17 (Q): CB 29.051 29.051 27.893 1.158 RESID 17 (Q): H 9.527 9.527 9.083 0.444 RESID 18 (S): N 112.979 112.979 116.985 -4.006 RESID 18 (S): HA 4.531 4.531 4.063 0.468 RESID 18 (S): CA 62.872 62.872 62.493 0.379 RESID 18 (S): CB 65.338 65.338 62.525 2.813 RESID 18 (S): H 8.949 8.949 8.420 0.529 RESID 19 (E): N 124.147 124.147 121.548 2.599 RESID 19 (E): HA 4.107 4.107 4.065 0.042 RESID 19 (E): CA 58.613 58.613 58.754 -0.141 RESID 19 (E): CB 29.539 29.539 29.395 0.144 RESID 19 (E): H 8.331 8.331 7.612 0.719 RESID 20 (L): N 119.943 119.943 121.181 -1.238 RESID 20 (L): HA 4.154 4.154 3.946 0.208 RESID 20 (L): CA 57.574 57.574 57.750 -0.176 RESID 20 (L): CB 41.005 41.005 41.482 -0.477 RESID 20 (L): H 8.314 8.314 8.186 0.128 RESID 21 (A): N 119.877 119.877 121.670 -1.793 RESID 21 (A): HA 3.724 3.724 3.954 -0.230 RESID 21 (A): CA 55.454 55.454 55.253 0.201 RESID 21 (A): CB 16.861 16.861 18.065 -1.204 RESID 21 (A): H 8.588 8.588 8.899 -0.311 RESID 22 (A): N 117.330 117.330 121.302 -3.972 RESID 22 (A): HA 4.264 4.264 3.971 0.293 RESID 22 (A): CA 54.609 54.609 54.764 -0.155 RESID 22 (A): CB 17.656 17.656 18.468 -0.812 RESID 22 (A): H 7.813 7.813 7.508 0.305 RESID 23 (L): N 118.586 118.586 118.452 0.134 RESID 23 (L): HA 3.961 3.961 3.656 0.305 RESID 23 (L): CA 57.100 57.100 57.182 -0.082 RESID 23 (L): CB 41.424 41.424 41.155 0.269 RESID 23 (L): H 7.538 7.538 8.136 -0.598 RESID 24 (L): N 114.488 114.488 115.995 -1.507 RESID 24 (L): HA 4.264 4.264 4.463 -0.199 RESID 24 (L): CA 54.794 54.794 55.566 -0.772 RESID 24 (L): CB 43.433 43.433 42.245 1.188 RESID 24 (L): H 7.449 7.449 8.218 -0.769 RESID 25 (E): N 114.895 114.895 114.371 0.524 RESID 25 (E): HA 3.966 3.966 4.035 -0.069 RESID 25 (E): CA 57.148 57.148 57.528 -0.380 RESID 25 (E): CB 26.993 26.993 27.008 -0.015 RESID 25 (E): H 8.029 8.029 7.775 0.254 RESID 26 (V): N 109.738 109.738 112.177 -2.439 RESID 26 (V): HA 4.890 4.890 4.638 0.252 RESID 26 (V): CA 58.281 58.281 59.583 -1.302 RESID 26 (V): CB 35.295 35.295 35.128 0.167 RESID 26 (V): H 7.989 7.989 7.965 0.024 RESID 27 (S): N 114.381 114.381 115.306 -0.925 RESID 27 (S): HA 4.644 4.644 4.439 0.205 RESID 27 (S): CA 56.445 56.445 58.290 -1.845 RESID 27 (S): CB 62.251 62.251 64.012 -1.761 RESID 27 (S): H 8.618 8.618 8.349 0.269 RESID 28 (R): N 115.323 115.323 124.314 -8.991 RESID 28 (R): HA 3.748 3.748 3.972 -0.224 RESID 28 (R): CA 59.919 59.919 60.004 -0.085 RESID 28 (R): CB 29.050 29.050 29.979 -0.929 RESID 28 (R): H 8.242 8.242 8.947 -0.705 RESID 29 (Q): N 117.343 117.343 116.628 0.715 RESID 29 (Q): HA 4.174 4.174 4.101 0.073 RESID 29 (Q): CA 59.085 59.085 59.180 -0.095 RESID 29 (Q): CB 27.568 27.568 27.656 -0.088 RESID 29 (Q): H 8.827 8.827 8.961 -0.134 RESID 30 (T): N 119.996 119.996 117.056 2.940 RESID 30 (T): HA 4.434 4.434 4.295 0.139 RESID 30 (T): CA 67.621 67.621 65.513 2.108 RESID 30 (T): CB 66.513 66.513 68.496 -1.984 RESID 30 (T): H 8.132 8.132 7.446 0.686 RESID 31 (I): N 118.828 118.828 123.415 -4.587 RESID 31 (I): HA 3.786 3.786 3.821 -0.035 RESID 31 (I): CA 61.029 61.029 63.599 -2.570 RESID 31 (I): CB 35.077 35.077 36.624 -1.547 RESID 31 (I): H 7.163 7.163 7.455 -0.292 RESID 32 (N): N 118.098 118.098 119.059 -0.961 RESID 32 (N): HA 4.355 4.355 4.673 -0.318 RESID 32 (N): CA 57.254 57.254 56.653 0.601 RESID 32 (N): CB 39.248 39.248 38.285 0.963 RESID 32 (N): H 8.656 8.656 8.693 -0.037 RESID 33 (G): N 124.952 124.952 109.055 15.897 RESID 33 (G): CA 47.140 47.140 47.098 0.042 RESID 33 (G): H 8.643 8.643 8.830 -0.187 RESID 34 (I): N 122.233 122.233 122.986 -0.753 RESID 34 (I): HA 4.304 4.304 3.755 0.549 RESID 34 (I): CA 64.804 64.804 64.384 0.420 RESID 34 (I): CB 38.286 38.286 38.102 0.184 RESID 34 (I): H 8.203 8.203 7.518 0.685 RESID 35 (E): N 120.686 120.686 119.018 1.668 RESID 35 (E): HA 4.214 4.214 4.016 0.198 RESID 35 (E): CA 59.692 59.692 58.876 0.816 RESID 35 (E): CB 28.852 28.852 29.362 -0.510 RESID 35 (E): H 8.575 8.575 8.397 0.178 RESID 36 (K): N 116.029 116.029 117.201 -1.172 RESID 36 (K): HA 4.521 4.521 4.177 0.344 RESID 36 (K): CA 55.507 55.507 55.918 -0.411 RESID 36 (K): CB 31.939 31.939 31.768 0.171 RESID 36 (K): H 8.107 8.107 8.175 -0.068 RESID 37 (N): N 114.692 114.692 114.283 0.409 RESID 37 (N): HA 4.749 4.749 4.359 0.390 RESID 37 (N): CA 54.788 54.788 54.489 0.299 RESID 37 (N): CB 36.949 36.949 36.222 0.727 RESID 37 (N): H 8.240 8.240 8.036 0.204 RESID 38 (K): N 115.098 115.098 119.526 -4.428 RESID 38 (K): HA 4.436 4.436 4.055 0.381 RESID 38 (K): CA 56.178 56.178 58.678 -2.500 RESID 38 (K): CB 33.236 33.236 33.425 -0.188 RESID 38 (K): H 8.727 8.727 8.319 0.408 RESID 39 (Y): N 117.011 117.011 112.803 4.208 RESID 39 (Y): HA 4.629 4.629 4.782 -0.153 RESID 39 (Y): CA 55.559 55.559 55.536 0.023 RESID 39 (Y): CB 39.903 39.903 39.213 0.690 RESID 39 (Y): H 7.087 7.087 7.037 0.050 RESID 40 (N): N 123.595 123.595 120.475 3.120 RESID 40 (N): HA 5.253 5.253 4.865 0.388 RESID 40 (N): CA 49.772 49.772 51.867 -2.095 RESID 40 (N): CB 38.476 38.476 38.945 -0.469 RESID 40 (N): H 8.842 8.842 8.554 0.288 RESID 41 (P): HA 3.809 3.809 4.578 -0.769 RESID 41 (P): CA 62.529 62.529 62.398 0.132 RESID 41 (P): CB 31.561 31.561 32.310 -0.749 RESID 42 (S): N 125.580 125.580 115.322 10.258 RESID 42 (S): HA 4.581 4.581 4.363 0.218 RESID 42 (S): CA 57.380 57.380 57.857 -0.477 RESID 42 (S): CB 64.562 64.562 63.768 0.794 RESID 42 (S): H 8.033 8.033 8.296 -0.263 RESID 43 (L): N 120.759 120.759 125.568 -4.809 RESID 43 (L): HA 3.914 3.914 4.018 -0.104 RESID 43 (L): CA 58.345 58.345 58.585 -0.240 RESID 43 (L): CB 40.856 40.856 41.628 -0.772 RESID 43 (L): H 9.289 9.289 8.696 0.593 RESID 44 (Q): N 115.948 115.948 118.838 -2.890 RESID 44 (Q): HA 3.727 3.727 4.094 -0.367 RESID 44 (Q): CA 60.136 60.136 59.124 1.012 RESID 44 (Q): CB 28.250 28.250 27.967 0.283 RESID 44 (Q): H 8.906 8.906 8.669 0.237 RESID 45 (L): N 119.419 119.419 119.726 -0.307 RESID 45 (L): HA 3.925 3.925 3.999 -0.074 RESID 45 (L): CA 54.604 54.604 57.504 -2.900 RESID 45 (L): CB 40.627 40.627 41.366 -0.739 RESID 45 (L): H 8.078 8.078 7.989 0.089 RESID 46 (A): N 120.544 120.544 122.343 -1.799 RESID 46 (A): HA 4.048 4.048 3.921 0.127 RESID 46 (A): CA 55.744 55.744 55.224 0.520 RESID 46 (A): CB 19.733 19.733 17.894 1.839 RESID 46 (A): H 8.518 8.518 8.770 -0.252 RESID 47 (L): N 116.461 116.461 118.764 -2.303 RESID 47 (L): HA 4.215 4.215 3.811 0.404 RESID 47 (L): CA 57.501 57.501 58.054 -0.553 RESID 47 (L): CB 41.086 41.086 41.571 -0.485 RESID 47 (L): H 8.676 8.676 8.503 0.173 RESID 48 (K): N 120.958 120.958 119.846 1.112 RESID 48 (K): HA 3.600 3.600 3.730 -0.130 RESID 48 (K): CA 59.929 59.929 59.660 0.269 RESID 48 (K): CB 32.268 32.268 32.307 -0.039 RESID 48 (K): H 8.036 8.036 7.883 0.153 RESID 49 (I): N 120.407 120.407 120.264 0.143 RESID 49 (I): HA 3.599 3.599 3.910 -0.311 RESID 49 (I): CA 67.202 67.202 65.694 1.509 RESID 49 (I): CB 37.653 37.653 38.004 -0.351 RESID 49 (I): H 8.779 8.779 8.376 0.403 RESID 50 (A): N 120.480 120.480 122.844 -2.364 RESID 50 (A): HA 4.079 4.079 4.054 0.025 RESID 50 (A): CA 55.623 55.623 55.166 0.457 RESID 50 (A): CB 18.005 18.005 18.331 -0.326 RESID 50 (A): H 8.173 8.173 8.487 -0.314 RESID 51 (Y): N 117.118 117.118 120.282 -3.164 RESID 51 (Y): HA 4.365 4.365 3.956 0.409 RESID 51 (Y): CA 61.433 61.433 62.108 -0.676 RESID 51 (Y): CB 38.223 38.223 38.304 -0.081 RESID 51 (Y): H 8.169 8.169 8.021 0.148 RESID 52 (Y): N 118.548 118.548 115.894 2.654 RESID 52 (Y): HA 4.321 4.321 4.097 0.224 RESID 52 (Y): CA 62.969 62.969 60.718 2.251 RESID 52 (Y): CB 37.478 37.478 38.055 -0.577 RESID 52 (Y): H 9.062 9.062 7.477 1.585 RESID 53 (L): N 115.380 115.380 116.177 -0.797 RESID 53 (L): HA 4.537 4.537 4.042 0.495 RESID 53 (L): CA 54.144 54.144 56.508 -2.364 RESID 53 (L): CB 40.096 40.096 42.213 -2.117 RESID 53 (L): H 8.394 8.394 8.326 0.068 RESID 54 (N): N 122.105 122.105 114.640 7.465 RESID 54 (N): HA 4.456 4.456 4.347 0.109 RESID 54 (N): CA 53.791 53.791 54.233 -0.442 RESID 54 (N): CB 37.758 37.758 37.531 0.228 RESID 54 (N): H 8.091 8.091 8.189 -0.098 RESID 55 (T): N 114.964 114.964 114.554 0.410 RESID 55 (T): HA 4.947 4.947 4.751 0.196 RESID 55 (T): CA 60.062 60.062 59.225 0.837 RESID 55 (T): CB 74.945 74.945 70.667 4.278 RESID 55 (T): H 8.248 8.248 7.674 0.574 RESID 56 (P): HA 4.610 4.610 4.551 0.059 RESID 56 (P): CA 62.842 62.842 62.751 0.091 RESID 56 (P): CB 31.946 31.946 32.524 -0.578 RESID 57 (L): N 127.597 127.597 125.311 2.286 RESID 57 (L): HA 4.071 4.071 4.062 0.009 RESID 57 (L): CA 59.722 59.722 58.687 1.035 RESID 57 (L): CB 41.493 41.493 42.042 -0.549 RESID 57 (L): H 9.958 9.958 8.656 1.302 RESID 58 (E): N 123.260 123.260 118.202 5.058 RESID 58 (E): HA 4.886 4.886 4.344 0.542 RESID 58 (E): CA 58.517 58.517 59.014 -0.498 RESID 58 (E): CB 29.058 29.058 29.116 -0.058 RESID 58 (E): H 9.353 9.353 8.668 0.685 RESID 59 (D): N 117.681 117.681 118.307 -0.626 RESID 59 (D): HA 4.654 4.654 4.465 0.189 RESID 59 (D): CA 55.623 55.623 56.692 -1.069 RESID 59 (D): CB 39.991 39.991 41.036 -1.045 RESID 59 (D): H 8.012 8.012 8.113 -0.101 RESID 60 (I): N 119.519 119.519 115.927 3.592 RESID 60 (I): HA 3.543 3.543 3.865 -0.322 RESID 60 (I): CA 63.906 63.906 63.402 0.504 RESID 60 (I): CB 39.416 39.416 38.968 0.448 RESID 60 (I): H 8.210 8.210 7.132 1.078 RESID 61 (F): N 116.030 116.030 118.863 -2.833 RESID 61 (F): HA 5.446 5.446 5.672 -0.226 RESID 61 (F): CA 55.821 55.821 55.772 0.049 RESID 61 (F): CB 41.965 41.965 40.319 1.646 RESID 61 (F): H 8.530 8.530 8.838 -0.308 RESID 62 (Q): N 116.829 116.829 121.409 -4.580 RESID 62 (Q): HA 5.057 5.057 4.879 0.178 RESID 62 (Q): CA 53.989 53.989 53.739 0.250 RESID 62 (Q): CB 31.828 31.828 31.522 0.306 RESID 62 (Q): H 8.737 8.737 8.975 -0.238 RESID 63 (W): N 125.623 125.623 127.938 -2.315 RESID 63 (W): HA 5.207 5.207 5.056 0.151 RESID 63 (W): CA 56.531 56.531 57.121 -0.590 RESID 63 (W): CB 30.704 30.704 30.640 0.065 RESID 63 (W): H 9.464 9.464 8.858 0.606 RESID 64 (Q): N 127.029 127.029 126.247 0.782 RESID 64 (Q): HA 4.198 4.198 4.034 0.164 RESID 64 (Q): CA 51.502 51.502 52.112 -0.610 RESID 64 (Q): CB 30.673 30.673 29.807 0.866 RESID 64 (Q): H 7.977 7.977 8.565 -0.588 RESID 65 (P): HA 4.680 4.680 4.491 0.189 RESID 65 (P): CA 61.655 61.655 63.102 -1.447 RESID 65 (P): CB 31.500 31.500 32.391 -0.891 N HA C CA CB H RESID 3 (I): -19.799 0.202 ----- 0.064 -1.522 0.425 RESID 4 (N): -2.110 0.933 ----- -0.499 2.190 0.169 RESID 5 (N): -4.711 0.711 ----- -1.637 1.747 0.214 RESID 6 (L): -2.343 -0.113 ----- 0.568 -0.831 -0.567 RESID 7 (K): 0.403 -0.052 ----- 1.006 0.839 1.140 RESID 8 (L): -4.099 0.107 ----- 0.093 0.035 0.189 RESID 9 (I): 0.348 0.263 ----- -2.510 -1.146 -0.508 RESID 10 (R): 0.256 0.000 ----- 0.527 -1.585 0.632 RESID 11 (E): -1.894 0.082 ----- 0.420 -0.394 0.916 RESID 12 (K): 2.709 0.203 ----- 0.233 -0.530 0.560 RESID 13 (K): 2.124 -0.022 ----- -0.574 -1.051 0.227 RESID 14 (K): -2.241 0.049 ----- 0.061 -1.204 0.061 RESID 15 (I): -2.317 0.410 ----- -0.936 0.574 -0.754 RESID 16 (S): 4.224 0.163 ----- -0.655 0.643 0.720 RESID 17 (Q): -6.807 -0.246 ----- 2.393 1.158 0.444 RESID 18 (S): -4.006 0.468 ----- 0.379 2.813 0.529 RESID 19 (E): 2.599 0.042 ----- -0.141 0.144 0.719 RESID 20 (L): -1.238 0.208 ----- -0.176 -0.477 0.128 RESID 21 (A): -1.793 -0.230 ----- 0.201 -1.204 -0.311 RESID 22 (A): -3.972 0.293 ----- -0.155 -0.812 0.305 RESID 23 (L): 0.134 0.305 ----- -0.082 0.269 -0.598 RESID 24 (L): -1.507 -0.199 ----- -0.772 1.188 -0.769 RESID 25 (E): 0.524 -0.069 ----- -0.380 -0.015 0.254 RESID 26 (V): -2.439 0.252 ----- -1.302 0.167 0.024 RESID 27 (S): -0.925 0.205 ----- -1.845 -1.761 0.269 RESID 28 (R): -8.991 -0.224 ----- -0.085 -0.929 -0.705 RESID 29 (Q): 0.715 0.073 ----- -0.095 -0.088 -0.134 RESID 30 (T): 2.940 0.139 ----- 2.108 -1.984 0.686 RESID 31 (I): -4.587 -0.035 ----- -2.570 -1.547 -0.292 RESID 32 (N): -0.961 -0.318 ----- 0.601 0.963 -0.037 RESID 33 (G): 15.897 ----- ----- 0.042 ----- -0.187 RESID 34 (I): -0.753 0.549 ----- 0.420 0.184 0.685 RESID 35 (E): 1.668 0.198 ----- 0.816 -0.510 0.178 RESID 36 (K): -1.172 0.344 ----- -0.411 0.171 -0.068 RESID 37 (N): 0.409 0.390 ----- 0.299 0.727 0.204 RESID 38 (K): -4.428 0.381 ----- -2.500 -0.188 0.408 RESID 39 (Y): 4.208 -0.153 ----- 0.023 0.690 0.050 RESID 40 (N): 3.120 0.388 ----- -2.095 -0.469 0.288 RESID 41 (P): ----- -0.769 ----- 0.132 -0.749 ----- RESID 42 (S): 10.258 0.218 ----- -0.477 0.794 -0.263 RESID 43 (L): -4.809 -0.104 ----- -0.240 -0.772 0.593 RESID 44 (Q): -2.890 -0.367 ----- 1.012 0.283 0.237 RESID 45 (L): -0.307 -0.074 ----- -2.900 -0.739 0.089 RESID 46 (A): -1.799 0.127 ----- 0.520 1.839 -0.252 RESID 47 (L): -2.303 0.404 ----- -0.553 -0.485 0.173 RESID 48 (K): 1.112 -0.130 ----- 0.269 -0.039 0.153 RESID 49 (I): 0.143 -0.311 ----- 1.509 -0.351 0.403 RESID 50 (A): -2.364 0.025 ----- 0.457 -0.326 -0.314 RESID 51 (Y): -3.164 0.409 ----- -0.676 -0.081 0.148 RESID 52 (Y): 2.654 0.224 ----- 2.251 -0.577 1.585 RESID 53 (L): -0.797 0.495 ----- -2.364 -2.117 0.068 RESID 54 (N): 7.465 0.109 ----- -0.442 0.228 -0.098 RESID 55 (T): 0.410 0.196 ----- 0.837 4.278 0.574 RESID 56 (P): ----- 0.059 ----- 0.091 -0.578 ----- RESID 57 (L): 2.286 0.009 ----- 1.035 -0.549 1.302 RESID 58 (E): 5.058 0.542 ----- -0.498 -0.058 0.685 RESID 59 (D): -0.626 0.189 ----- -1.069 -1.045 -0.101 RESID 60 (I): 3.592 -0.322 ----- 0.504 0.448 1.078 RESID 61 (F): -2.833 -0.226 ----- 0.049 1.646 -0.308 RESID 62 (Q): -4.580 0.178 ----- 0.250 0.306 -0.238 RESID 63 (W): -2.315 0.151 ----- -0.590 0.065 0.606 RESID 64 (Q): 0.782 0.164 ----- -0.610 0.866 -0.588 RESID 65 (P): ----- 0.189 ----- -1.447 -0.891 ----- DATA CS_STAT_INFO N RMS: 4.638 ppm Count: 61 Average Difference: 0.545 +/- 4.644 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 65 Average Difference: -0.121 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 64 Average Difference: 0.172 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 63 Average Difference: 0.038 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 61 Average Difference: -0.206 +/- 0.528 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.518 2.871 RESID 2 (I): HA 5.121 5.121 5.159 -0.038 RESID 2 (I): CA 60.173 60.173 59.034 1.139 RESID 2 (I): CB 39.132 39.132 39.223 -0.091 RESID 2 (I): H 9.112 9.112 7.700 1.412 RESID 3 (I): N 108.863 108.863 127.455 -18.592 RESID 3 (I): HA 4.433 4.433 4.237 0.196 RESID 3 (I): CA 60.154 60.154 60.306 -0.152 RESID 3 (I): CB 38.655 38.655 39.859 -1.204 RESID 3 (I): H 9.418 9.418 9.134 0.284 RESID 4 (N): N 123.919 123.919 125.776 -1.857 RESID 4 (N): HA 5.632 5.632 4.672 0.960 RESID 4 (N): CA 51.378 51.378 52.348 -0.970 RESID 4 (N): CB 41.037 41.037 38.877 2.160 RESID 4 (N): H 9.056 9.056 8.875 0.181 RESID 5 (N): N 120.944 120.944 123.558 -2.614 RESID 5 (N): HA 5.443 5.443 4.770 0.673 RESID 5 (N): CA 51.415 51.415 53.331 -1.916 RESID 5 (N): CB 39.813 39.813 39.647 0.167 RESID 5 (N): H 9.383 9.383 8.966 0.417 RESID 6 (L): N 120.594 120.594 122.590 -1.996 RESID 6 (L): HA 3.767 3.767 3.808 -0.042 RESID 6 (L): CA 59.699 59.699 59.754 -0.055 RESID 6 (L): CB 40.805 40.805 41.793 -0.988 RESID 6 (L): H 8.531 8.531 9.265 -0.734 RESID 7 (K): N 118.212 118.212 117.578 0.634 RESID 7 (K): HA 3.933 3.933 4.000 -0.067 RESID 7 (K): CA 60.263 60.263 59.159 1.104 RESID 7 (K): CB 32.303 32.303 31.438 0.865 RESID 7 (K): H 8.933 8.933 7.928 1.004 RESID 8 (L): N 116.414 116.414 120.656 -4.242 RESID 8 (L): HA 4.173 4.173 4.016 0.157 RESID 8 (L): CA 57.390 57.390 57.291 0.099 RESID 8 (L): CB 42.028 42.028 41.837 0.191 RESID 8 (L): H 7.667 7.667 7.569 0.098 RESID 9 (I): N 119.134 119.134 118.674 0.460 RESID 9 (I): HA 3.814 3.814 3.531 0.283 RESID 9 (I): CA 62.856 62.856 65.400 -2.543 RESID 9 (I): CB 36.462 36.462 37.775 -1.312 RESID 9 (I): H 8.226 8.226 8.597 -0.371 RESID 10 (R): N 120.162 120.162 120.088 0.074 RESID 10 (R): HA 3.901 3.901 3.900 0.001 RESID 10 (R): CA 60.727 60.727 59.847 0.880 RESID 10 (R): CB 28.499 28.499 30.107 -1.608 RESID 10 (R): H 9.260 9.260 8.723 0.537 RESID 11 (E): N 115.948 115.948 118.232 -2.284 RESID 11 (E): HA 4.173 4.173 4.151 0.022 RESID 11 (E): CA 59.386 59.386 58.572 0.814 RESID 11 (E): CB 28.914 28.914 29.064 -0.150 RESID 11 (E): H 8.701 8.701 8.210 0.491 RESID 12 (K): N 122.900 122.900 118.829 4.071 RESID 12 (K): HA 4.222 4.222 4.091 0.131 RESID 12 (K): CA 59.416 59.416 58.498 0.918 RESID 12 (K): CB 31.998 31.998 32.792 -0.794 RESID 12 (K): H 8.254 8.254 7.759 0.495 RESID 13 (K): N 116.385 116.385 115.174 1.211 RESID 13 (K): HA 4.297 4.297 4.390 -0.093 RESID 13 (K): CA 55.031 55.031 55.666 -0.636 RESID 13 (K): CB 31.549 31.549 33.206 -1.657 RESID 13 (K): H 7.809 7.809 7.550 0.259 RESID 14 (K): N 115.317 115.317 117.167 -1.850 RESID 14 (K): HA 3.982 3.982 3.923 0.059 RESID 14 (K): CA 56.888 56.888 56.806 0.082 RESID 14 (K): CB 28.286 28.286 29.982 -1.696 RESID 14 (K): H 8.069 8.069 7.997 0.072 RESID 15 (I): N 118.431 118.431 120.589 -2.158 RESID 15 (I): HA 4.623 4.623 4.122 0.501 RESID 15 (I): CA 59.199 59.199 59.507 -0.308 RESID 15 (I): CB 40.896 40.896 38.381 2.515 RESID 15 (I): H 7.569 7.569 7.883 -0.314 RESID 16 (S): N 125.034 125.034 122.944 2.090 RESID 16 (S): HA 4.585 4.585 4.432 0.153 RESID 16 (S): CA 57.004 57.004 57.939 -0.935 RESID 16 (S): CB 64.914 64.914 64.012 0.902 RESID 16 (S): H 9.440 9.440 8.625 0.815 RESID 17 (Q): N 120.228 120.228 125.161 -4.933 RESID 17 (Q): HA 3.787 3.787 4.004 -0.217 RESID 17 (Q): CA 61.516 61.516 59.365 2.151 RESID 17 (Q): CB 29.051 29.051 28.771 0.280 RESID 17 (Q): H 9.527 9.527 9.020 0.507 RESID 18 (S): N 112.979 112.979 115.070 -2.091 RESID 18 (S): HA 4.531 4.531 4.055 0.476 RESID 18 (S): CA 62.872 62.872 62.394 0.478 RESID 18 (S): CB 65.338 65.338 62.598 2.740 RESID 18 (S): H 8.949 8.949 8.119 0.830 RESID 19 (E): N 124.147 124.147 121.624 2.523 RESID 19 (E): HA 4.107 4.107 4.075 0.032 RESID 19 (E): CA 58.613 58.613 58.457 0.156 RESID 19 (E): CB 29.539 29.539 29.081 0.458 RESID 19 (E): H 8.331 8.331 7.570 0.761 RESID 20 (L): N 119.943 119.943 121.644 -1.701 RESID 20 (L): HA 4.154 4.154 3.896 0.258 RESID 20 (L): CA 57.574 57.574 57.743 -0.169 RESID 20 (L): CB 41.005 41.005 41.403 -0.398 RESID 20 (L): H 8.314 8.314 8.126 0.188 RESID 21 (A): N 119.877 119.877 121.428 -1.551 RESID 21 (A): HA 3.724 3.724 3.929 -0.205 RESID 21 (A): CA 55.454 55.454 55.219 0.235 RESID 21 (A): CB 16.861 16.861 18.008 -1.147 RESID 21 (A): H 8.588 8.588 8.971 -0.383 RESID 22 (A): N 117.330 117.330 121.700 -4.370 RESID 22 (A): HA 4.264 4.264 3.966 0.298 RESID 22 (A): CA 54.609 54.609 54.778 -0.169 RESID 22 (A): CB 17.656 17.656 18.476 -0.820 RESID 22 (A): H 7.813 7.813 7.609 0.204 RESID 23 (L): N 118.586 118.586 118.670 -0.084 RESID 23 (L): HA 3.961 3.961 3.663 0.298 RESID 23 (L): CA 57.100 57.100 57.287 -0.187 RESID 23 (L): CB 41.424 41.424 40.937 0.487 RESID 23 (L): H 7.538 7.538 8.391 -0.853 RESID 24 (L): N 114.488 114.488 118.006 -3.518 RESID 24 (L): HA 4.264 4.264 4.257 0.007 RESID 24 (L): CA 54.794 54.794 56.462 -1.668 RESID 24 (L): CB 43.433 43.433 42.197 1.236 RESID 24 (L): H 7.449 7.449 8.133 -0.684 RESID 25 (E): N 114.895 114.895 114.430 0.465 RESID 25 (E): HA 3.966 3.966 3.991 -0.025 RESID 25 (E): CA 57.148 57.148 57.423 -0.275 RESID 25 (E): CB 26.993 26.993 27.382 -0.389 RESID 25 (E): H 8.029 8.029 8.011 0.018 RESID 26 (V): N 109.738 109.738 112.164 -2.426 RESID 26 (V): HA 4.890 4.890 4.563 0.327 RESID 26 (V): CA 58.281 58.281 59.119 -0.838 RESID 26 (V): CB 35.295 35.295 34.659 0.636 RESID 26 (V): H 7.989 7.989 7.982 0.007 RESID 27 (S): N 114.381 114.381 115.205 -0.824 RESID 27 (S): HA 4.644 4.644 4.492 0.152 RESID 27 (S): CA 56.445 56.445 57.318 -0.873 RESID 27 (S): CB 62.251 62.251 64.927 -2.676 RESID 27 (S): H 8.618 8.618 8.571 0.047 RESID 28 (R): N 115.323 115.323 124.247 -8.924 RESID 28 (R): HA 3.748 3.748 3.999 -0.251 RESID 28 (R): CA 59.919 59.919 60.063 -0.144 RESID 28 (R): CB 29.050 29.050 30.239 -1.189 RESID 28 (R): H 8.242 8.242 8.871 -0.629 RESID 29 (Q): N 117.343 117.343 117.902 -0.559 RESID 29 (Q): HA 4.174 4.174 4.051 0.123 RESID 29 (Q): CA 59.085 59.085 59.046 0.039 RESID 29 (Q): CB 27.568 27.568 27.721 -0.153 RESID 29 (Q): H 8.827 8.827 7.964 0.863 RESID 30 (T): N 119.996 119.996 118.108 1.888 RESID 30 (T): HA 4.434 4.434 4.271 0.163 RESID 30 (T): CA 67.621 67.621 66.596 1.025 RESID 30 (T): CB 66.513 66.513 68.594 -2.081 RESID 30 (T): H 8.132 8.132 7.628 0.504 RESID 31 (I): N 118.828 118.828 121.635 -2.807 RESID 31 (I): HA 3.786 3.786 3.715 0.071 RESID 31 (I): CA 61.029 61.029 63.822 -2.793 RESID 31 (I): CB 35.077 35.077 36.817 -1.740 RESID 31 (I): H 7.163 7.163 7.641 -0.478 RESID 32 (N): N 118.098 118.098 118.817 -0.719 RESID 32 (N): HA 4.355 4.355 4.587 -0.232 RESID 32 (N): CA 57.254 57.254 57.277 -0.023 RESID 32 (N): CB 39.248 39.248 38.448 0.800 RESID 32 (N): H 8.656 8.656 9.109 -0.453 RESID 33 (G): N 124.952 124.952 108.657 16.295 RESID 33 (G): CA 47.140 47.140 46.924 0.216 RESID 33 (G): H 8.643 8.643 8.514 0.129 RESID 34 (I): N 122.233 122.233 122.683 -0.450 RESID 34 (I): HA 4.304 4.304 3.897 0.407 RESID 34 (I): CA 64.804 64.804 64.441 0.363 RESID 34 (I): CB 38.286 38.286 38.186 0.100 RESID 34 (I): H 8.203 8.203 7.238 0.965 RESID 35 (E): N 120.686 120.686 118.355 2.331 RESID 35 (E): HA 4.214 4.214 3.912 0.302 RESID 35 (E): CA 59.692 59.692 59.170 0.522 RESID 35 (E): CB 28.852 28.852 29.408 -0.556 RESID 35 (E): H 8.575 8.575 8.113 0.462 RESID 36 (K): N 116.029 116.029 120.248 -4.219 RESID 36 (K): HA 4.521 4.521 4.064 0.457 RESID 36 (K): CA 55.507 55.507 58.782 -3.275 RESID 36 (K): CB 31.939 31.939 32.891 -0.952 RESID 36 (K): H 8.107 8.107 8.216 -0.109 RESID 37 (N): N 114.692 114.692 111.097 3.595 RESID 37 (N): HA 4.749 4.749 4.745 0.004 RESID 37 (N): CA 54.788 54.788 52.942 1.846 RESID 37 (N): CB 36.949 36.949 38.899 -1.950 RESID 37 (N): H 8.240 8.240 8.092 0.148 RESID 38 (K): N 115.098 115.098 121.503 -6.405 RESID 38 (K): HA 4.436 4.436 4.099 0.337 RESID 38 (K): CA 56.178 56.178 59.105 -2.928 RESID 38 (K): CB 33.236 33.236 33.196 0.040 RESID 38 (K): H 8.727 8.727 8.348 0.379 RESID 39 (Y): N 117.011 117.011 111.808 5.203 RESID 39 (Y): HA 4.629 4.629 4.704 -0.075 RESID 39 (Y): CA 55.559 55.559 55.852 -0.293 RESID 39 (Y): CB 39.903 39.903 38.661 1.242 RESID 39 (Y): H 7.087 7.087 7.121 -0.034 RESID 40 (N): N 123.595 123.595 121.022 2.573 RESID 40 (N): HA 5.253 5.253 4.839 0.414 RESID 40 (N): CA 49.772 49.772 51.840 -2.068 RESID 40 (N): CB 38.476 38.476 39.060 -0.584 RESID 40 (N): H 8.842 8.842 8.522 0.320 RESID 41 (P): HA 3.809 3.809 4.624 -0.815 RESID 41 (P): CA 62.529 62.529 62.496 0.033 RESID 41 (P): CB 31.561 31.561 32.259 -0.698 RESID 42 (S): N 125.580 125.580 115.413 10.167 RESID 42 (S): HA 4.581 4.581 4.290 0.291 RESID 42 (S): CA 57.380 57.380 57.908 -0.528 RESID 42 (S): CB 64.562 64.562 63.955 0.607 RESID 42 (S): H 8.033 8.033 8.204 -0.171 RESID 43 (L): N 120.759 120.759 125.142 -4.383 RESID 43 (L): HA 3.914 3.914 3.997 -0.083 RESID 43 (L): CA 58.345 58.345 58.498 -0.152 RESID 43 (L): CB 40.856 40.856 41.411 -0.555 RESID 43 (L): H 9.289 9.289 8.761 0.528 RESID 44 (Q): N 115.948 115.948 118.899 -2.951 RESID 44 (Q): HA 3.727 3.727 4.110 -0.383 RESID 44 (Q): CA 60.136 60.136 59.077 1.059 RESID 44 (Q): CB 28.250 28.250 27.900 0.350 RESID 44 (Q): H 8.906 8.906 8.670 0.236 RESID 45 (L): N 119.419 119.419 119.890 -0.471 RESID 45 (L): HA 3.925 3.925 4.059 -0.134 RESID 45 (L): CA 54.604 54.604 57.207 -2.603 RESID 45 (L): CB 40.627 40.627 41.304 -0.677 RESID 45 (L): H 8.078 8.078 7.909 0.169 RESID 46 (A): N 120.544 120.544 122.381 -1.837 RESID 46 (A): HA 4.048 4.048 3.999 0.049 RESID 46 (A): CA 55.744 55.744 55.316 0.428 RESID 46 (A): CB 19.733 19.733 18.009 1.724 RESID 46 (A): H 8.518 8.518 8.787 -0.269 RESID 47 (L): N 116.461 116.461 118.876 -2.415 RESID 47 (L): HA 4.215 4.215 3.864 0.351 RESID 47 (L): CA 57.501 57.501 58.144 -0.643 RESID 47 (L): CB 41.086 41.086 41.573 -0.487 RESID 47 (L): H 8.676 8.676 8.420 0.256 RESID 48 (K): N 120.958 120.958 120.149 0.809 RESID 48 (K): HA 3.600 3.600 3.972 -0.372 RESID 48 (K): CA 59.929 59.929 59.935 -0.006 RESID 48 (K): CB 32.268 32.268 32.406 -0.138 RESID 48 (K): H 8.036 8.036 7.946 0.090 RESID 49 (I): N 120.407 120.407 120.600 -0.193 RESID 49 (I): HA 3.599 3.599 3.858 -0.259 RESID 49 (I): CA 67.202 67.202 65.783 1.419 RESID 49 (I): CB 37.653 37.653 37.903 -0.250 RESID 49 (I): H 8.779 8.779 8.489 0.290 RESID 50 (A): N 120.480 120.480 124.133 -3.653 RESID 50 (A): HA 4.079 4.079 4.139 -0.060 RESID 50 (A): CA 55.623 55.623 55.272 0.351 RESID 50 (A): CB 18.005 18.005 18.327 -0.322 RESID 50 (A): H 8.173 8.173 8.743 -0.570 RESID 51 (Y): N 117.118 117.118 120.093 -2.975 RESID 51 (Y): HA 4.365 4.365 4.014 0.351 RESID 51 (Y): CA 61.433 61.433 61.968 -0.535 RESID 51 (Y): CB 38.223 38.223 38.414 -0.191 RESID 51 (Y): H 8.169 8.169 8.466 -0.297 RESID 52 (Y): N 118.548 118.548 116.767 1.781 RESID 52 (Y): HA 4.321 4.321 4.053 0.268 RESID 52 (Y): CA 62.969 62.969 61.593 1.375 RESID 52 (Y): CB 37.478 37.478 38.331 -0.853 RESID 52 (Y): H 9.062 9.062 8.242 0.820 RESID 53 (L): N 115.380 115.380 116.041 -0.661 RESID 53 (L): HA 4.537 4.537 4.068 0.469 RESID 53 (L): CA 54.144 54.144 56.274 -2.130 RESID 53 (L): CB 40.096 40.096 42.139 -2.043 RESID 53 (L): H 8.394 8.394 8.709 -0.315 RESID 54 (N): N 122.105 122.105 115.075 7.030 RESID 54 (N): HA 4.456 4.456 4.324 0.132 RESID 54 (N): CA 53.791 53.791 54.114 -0.323 RESID 54 (N): CB 37.758 37.758 37.462 0.295 RESID 54 (N): H 8.091 8.091 8.082 0.009 RESID 55 (T): N 114.964 114.964 114.017 0.947 RESID 55 (T): HA 4.947 4.947 4.790 0.157 RESID 55 (T): CA 60.062 60.062 59.527 0.535 RESID 55 (T): CB 74.945 74.945 71.019 3.926 RESID 55 (T): H 8.248 8.248 8.020 0.228 RESID 56 (P): HA 4.610 4.610 4.548 0.062 RESID 56 (P): CA 62.842 62.842 62.910 -0.069 RESID 56 (P): CB 31.946 31.946 32.576 -0.630 RESID 57 (L): N 127.597 127.597 124.938 2.659 RESID 57 (L): HA 4.071 4.071 4.103 -0.032 RESID 57 (L): CA 59.722 59.722 58.792 0.930 RESID 57 (L): CB 41.493 41.493 42.105 -0.612 RESID 57 (L): H 9.958 9.958 8.616 1.342 RESID 58 (E): N 123.260 123.260 119.035 4.225 RESID 58 (E): HA 4.886 4.886 4.333 0.553 RESID 58 (E): CA 58.517 58.517 59.083 -0.566 RESID 58 (E): CB 29.058 29.058 29.046 0.013 RESID 58 (E): H 9.353 9.353 8.816 0.537 RESID 59 (D): N 117.681 117.681 119.185 -1.504 RESID 59 (D): HA 4.654 4.654 4.430 0.224 RESID 59 (D): CA 55.623 55.623 56.424 -0.801 RESID 59 (D): CB 39.991 39.991 40.983 -0.993 RESID 59 (D): H 8.012 8.012 7.747 0.265 RESID 60 (I): N 119.519 119.519 116.215 3.304 RESID 60 (I): HA 3.543 3.543 3.757 -0.214 RESID 60 (I): CA 63.906 63.906 63.407 0.499 RESID 60 (I): CB 39.416 39.416 39.000 0.416 RESID 60 (I): H 8.210 8.210 7.145 1.065 RESID 61 (F): N 116.030 116.030 117.782 -1.752 RESID 61 (F): HA 5.446 5.446 5.656 -0.210 RESID 61 (F): CA 55.821 55.821 55.824 -0.003 RESID 61 (F): CB 41.965 41.965 41.814 0.151 RESID 61 (F): H 8.530 8.530 8.774 -0.244 RESID 62 (Q): N 116.829 116.829 120.376 -3.547 RESID 62 (Q): HA 5.057 5.057 4.920 0.137 RESID 62 (Q): CA 53.989 53.989 53.692 0.297 RESID 62 (Q): CB 31.828 31.828 32.413 -0.585 RESID 62 (Q): H 8.737 8.737 8.981 -0.244 RESID 63 (W): N 125.623 125.623 125.892 -0.269 RESID 63 (W): HA 5.207 5.207 5.136 0.071 RESID 63 (W): CA 56.531 56.531 57.072 -0.541 RESID 63 (W): CB 30.704 30.704 30.834 -0.130 RESID 63 (W): H 9.464 9.464 8.800 0.664 RESID 64 (Q): N 127.029 127.029 123.692 3.337 RESID 64 (Q): HA 4.198 4.198 4.035 0.163 RESID 64 (Q): CA 51.502 51.502 51.970 -0.468 RESID 64 (Q): CB 30.673 30.673 29.595 1.078 RESID 64 (Q): H 7.977 7.977 8.361 -0.384 RESID 65 (P): HA 4.680 4.680 4.619 0.061 RESID 65 (P): CA 61.655 61.655 63.184 -1.529 RESID 65 (P): CB 31.500 31.500 32.346 -0.846 N HA C CA CB H RESID 3 (I): -18.592 0.196 ----- -0.152 -1.204 0.284 RESID 4 (N): -1.857 0.960 ----- -0.970 2.160 0.181 RESID 5 (N): -2.614 0.673 ----- -1.916 0.167 0.417 RESID 6 (L): -1.996 -0.042 ----- -0.055 -0.988 -0.734 RESID 7 (K): 0.634 -0.067 ----- 1.104 0.865 1.004 RESID 8 (L): -4.242 0.157 ----- 0.099 0.191 0.098 RESID 9 (I): 0.460 0.283 ----- -2.543 -1.312 -0.371 RESID 10 (R): 0.074 0.001 ----- 0.880 -1.608 0.537 RESID 11 (E): -2.284 0.022 ----- 0.814 -0.150 0.491 RESID 12 (K): 4.071 0.131 ----- 0.918 -0.794 0.495 RESID 13 (K): 1.211 -0.093 ----- -0.636 -1.657 0.259 RESID 14 (K): -1.850 0.059 ----- 0.082 -1.696 0.072 RESID 15 (I): -2.158 0.501 ----- -0.308 2.515 -0.314 RESID 16 (S): 2.090 0.153 ----- -0.935 0.902 0.815 RESID 17 (Q): -4.933 -0.217 ----- 2.151 0.280 0.507 RESID 18 (S): -2.091 0.476 ----- 0.478 2.740 0.830 RESID 19 (E): 2.523 0.032 ----- 0.156 0.458 0.761 RESID 20 (L): -1.701 0.258 ----- -0.169 -0.398 0.188 RESID 21 (A): -1.551 -0.205 ----- 0.235 -1.147 -0.383 RESID 22 (A): -4.370 0.298 ----- -0.169 -0.820 0.204 RESID 23 (L): -0.084 0.298 ----- -0.187 0.487 -0.853 RESID 24 (L): -3.518 0.007 ----- -1.668 1.236 -0.684 RESID 25 (E): 0.465 -0.025 ----- -0.275 -0.389 0.018 RESID 26 (V): -2.426 0.327 ----- -0.838 0.636 0.007 RESID 27 (S): -0.824 0.152 ----- -0.873 -2.676 0.047 RESID 28 (R): -8.924 -0.251 ----- -0.144 -1.189 -0.629 RESID 29 (Q): -0.559 0.123 ----- 0.039 -0.153 0.863 RESID 30 (T): 1.888 0.163 ----- 1.025 -2.081 0.504 RESID 31 (I): -2.807 0.071 ----- -2.793 -1.740 -0.478 RESID 32 (N): -0.719 -0.232 ----- -0.023 0.800 -0.453 RESID 33 (G): 16.295 ----- ----- 0.216 ----- 0.129 RESID 34 (I): -0.450 0.407 ----- 0.363 0.100 0.965 RESID 35 (E): 2.331 0.302 ----- 0.522 -0.556 0.462 RESID 36 (K): -4.219 0.457 ----- -3.275 -0.952 -0.109 RESID 37 (N): 3.595 0.004 ----- 1.846 -1.950 0.148 RESID 38 (K): -6.405 0.337 ----- -2.928 0.040 0.379 RESID 39 (Y): 5.203 -0.075 ----- -0.293 1.242 -0.034 RESID 40 (N): 2.573 0.414 ----- -2.068 -0.584 0.320 RESID 41 (P): ----- -0.815 ----- 0.033 -0.698 ----- RESID 42 (S): 10.167 0.291 ----- -0.528 0.607 -0.171 RESID 43 (L): -4.383 -0.083 ----- -0.152 -0.555 0.528 RESID 44 (Q): -2.951 -0.383 ----- 1.059 0.350 0.236 RESID 45 (L): -0.471 -0.134 ----- -2.603 -0.677 0.169 RESID 46 (A): -1.837 0.049 ----- 0.428 1.724 -0.269 RESID 47 (L): -2.415 0.351 ----- -0.643 -0.487 0.256 RESID 48 (K): 0.809 -0.372 ----- -0.006 -0.138 0.090 RESID 49 (I): -0.193 -0.259 ----- 1.419 -0.250 0.290 RESID 50 (A): -3.653 -0.060 ----- 0.351 -0.322 -0.570 RESID 51 (Y): -2.975 0.351 ----- -0.535 -0.191 -0.297 RESID 52 (Y): 1.781 0.268 ----- 1.375 -0.853 0.820 RESID 53 (L): -0.661 0.469 ----- -2.130 -2.043 -0.315 RESID 54 (N): 7.030 0.132 ----- -0.323 0.295 0.009 RESID 55 (T): 0.947 0.157 ----- 0.535 3.926 0.228 RESID 56 (P): ----- 0.062 ----- -0.069 -0.630 ----- RESID 57 (L): 2.659 -0.032 ----- 0.930 -0.612 1.342 RESID 58 (E): 4.225 0.553 ----- -0.566 0.013 0.537 RESID 59 (D): -1.504 0.224 ----- -0.801 -0.993 0.265 RESID 60 (I): 3.304 -0.214 ----- 0.499 0.416 1.065 RESID 61 (F): -1.752 -0.210 ----- -0.003 0.151 -0.244 RESID 62 (Q): -3.547 0.137 ----- 0.297 -0.585 -0.244 RESID 63 (W): -0.269 0.071 ----- -0.541 -0.130 0.664 RESID 64 (Q): 3.337 0.163 ----- -0.468 1.078 -0.384 RESID 65 (P): ----- 0.061 ----- -1.529 -0.846 ----- DATA CS_STAT_INFO N RMS: 4.531 ppm Count: 61 Average Difference: 0.447 +/- 4.546 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 65 Average Difference: -0.116 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 64 Average Difference: 0.236 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 63 Average Difference: 0.171 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 61 Average Difference: -0.186 +/- 0.509 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 121.087 2.302 RESID 2 (I): HA 5.121 5.121 4.638 0.483 RESID 2 (I): CA 60.173 60.173 59.681 0.492 RESID 2 (I): CB 39.132 39.132 38.338 0.794 RESID 2 (I): H 9.112 9.112 7.758 1.354 RESID 3 (I): N 108.863 108.863 128.967 -20.104 RESID 3 (I): HA 4.433 4.433 4.150 0.283 RESID 3 (I): CA 60.154 60.154 60.521 -0.367 RESID 3 (I): CB 38.655 38.655 39.243 -0.588 RESID 3 (I): H 9.418 9.418 9.334 0.084 RESID 4 (N): N 123.919 123.919 126.122 -2.203 RESID 4 (N): HA 5.632 5.632 4.902 0.730 RESID 4 (N): CA 51.378 51.378 52.109 -0.731 RESID 4 (N): CB 41.037 41.037 38.937 2.100 RESID 4 (N): H 9.056 9.056 8.879 0.177 RESID 5 (N): N 120.944 120.944 124.024 -3.080 RESID 5 (N): HA 5.443 5.443 4.786 0.657 RESID 5 (N): CA 51.415 51.415 52.909 -1.494 RESID 5 (N): CB 39.813 39.813 38.669 1.144 RESID 5 (N): H 9.383 9.383 9.116 0.267 RESID 6 (L): N 120.594 120.594 123.166 -2.572 RESID 6 (L): HA 3.767 3.767 3.842 -0.075 RESID 6 (L): CA 59.699 59.699 59.165 0.534 RESID 6 (L): CB 40.805 40.805 41.540 -0.735 RESID 6 (L): H 8.531 8.531 9.198 -0.667 RESID 7 (K): N 118.212 118.212 117.653 0.559 RESID 7 (K): HA 3.933 3.933 4.011 -0.078 RESID 7 (K): CA 60.263 60.263 59.110 1.153 RESID 7 (K): CB 32.303 32.303 31.373 0.930 RESID 7 (K): H 8.933 8.933 8.162 0.770 RESID 8 (L): N 116.414 116.414 120.567 -4.153 RESID 8 (L): HA 4.173 4.173 4.043 0.130 RESID 8 (L): CA 57.390 57.390 57.262 0.128 RESID 8 (L): CB 42.028 42.028 41.911 0.117 RESID 8 (L): H 7.667 7.667 7.487 0.180 RESID 9 (I): N 119.134 119.134 118.529 0.605 RESID 9 (I): HA 3.814 3.814 3.584 0.230 RESID 9 (I): CA 62.856 62.856 65.044 -2.188 RESID 9 (I): CB 36.462 36.462 37.710 -1.248 RESID 9 (I): H 8.226 8.226 8.535 -0.309 RESID 10 (R): N 120.162 120.162 119.956 0.206 RESID 10 (R): HA 3.901 3.901 3.928 -0.027 RESID 10 (R): CA 60.727 60.727 59.894 0.833 RESID 10 (R): CB 28.499 28.499 30.140 -1.641 RESID 10 (R): H 9.260 9.260 8.886 0.374 RESID 11 (E): N 115.948 115.948 118.456 -2.508 RESID 11 (E): HA 4.173 4.173 4.157 0.016 RESID 11 (E): CA 59.386 59.386 58.568 0.819 RESID 11 (E): CB 28.914 28.914 29.014 -0.100 RESID 11 (E): H 8.701 8.701 7.862 0.839 RESID 12 (K): N 122.900 122.900 118.860 4.040 RESID 12 (K): HA 4.222 4.222 4.090 0.132 RESID 12 (K): CA 59.416 59.416 58.536 0.880 RESID 12 (K): CB 31.998 31.998 32.758 -0.760 RESID 12 (K): H 8.254 8.254 7.586 0.668 RESID 13 (K): N 116.385 116.385 115.200 1.185 RESID 13 (K): HA 4.297 4.297 4.385 -0.088 RESID 13 (K): CA 55.031 55.031 55.692 -0.661 RESID 13 (K): CB 31.549 31.549 33.188 -1.639 RESID 13 (K): H 7.809 7.809 7.562 0.247 RESID 14 (K): N 115.317 115.317 117.194 -1.877 RESID 14 (K): HA 3.982 3.982 3.927 0.055 RESID 14 (K): CA 56.888 56.888 56.691 0.197 RESID 14 (K): CB 28.286 28.286 30.115 -1.829 RESID 14 (K): H 8.069 8.069 7.935 0.134 RESID 15 (I): N 118.431 118.431 121.178 -2.747 RESID 15 (I): HA 4.623 4.623 4.122 0.501 RESID 15 (I): CA 59.199 59.199 59.410 -0.211 RESID 15 (I): CB 40.896 40.896 37.981 2.915 RESID 15 (I): H 7.569 7.569 8.066 -0.497 RESID 16 (S): N 125.034 125.034 122.913 2.121 RESID 16 (S): HA 4.585 4.585 4.666 -0.081 RESID 16 (S): CA 57.004 57.004 57.484 -0.480 RESID 16 (S): CB 64.914 64.914 64.712 0.202 RESID 16 (S): H 9.440 9.440 9.553 -0.113 RESID 17 (Q): N 120.228 120.228 122.041 -1.813 RESID 17 (Q): HA 3.787 3.787 4.052 -0.265 RESID 17 (Q): CA 61.516 61.516 59.271 2.245 RESID 17 (Q): CB 29.051 29.051 28.803 0.248 RESID 17 (Q): H 9.527 9.527 8.998 0.529 RESID 18 (S): N 112.979 112.979 115.387 -2.408 RESID 18 (S): HA 4.531 4.531 4.032 0.499 RESID 18 (S): CA 62.872 62.872 62.203 0.669 RESID 18 (S): CB 65.338 65.338 62.444 2.894 RESID 18 (S): H 8.949 8.949 7.943 1.006 RESID 19 (E): N 124.147 124.147 121.844 2.303 RESID 19 (E): HA 4.107 4.107 4.129 -0.022 RESID 19 (E): CA 58.613 58.613 58.187 0.426 RESID 19 (E): CB 29.539 29.539 28.954 0.585 RESID 19 (E): H 8.331 8.331 7.544 0.787 RESID 20 (L): N 119.943 119.943 122.479 -2.536 RESID 20 (L): HA 4.154 4.154 3.916 0.238 RESID 20 (L): CA 57.574 57.574 57.758 -0.184 RESID 20 (L): CB 41.005 41.005 41.356 -0.351 RESID 20 (L): H 8.314 8.314 7.946 0.368 RESID 21 (A): N 119.877 119.877 121.240 -1.363 RESID 21 (A): HA 3.724 3.724 3.934 -0.210 RESID 21 (A): CA 55.454 55.454 55.268 0.186 RESID 21 (A): CB 16.861 16.861 17.954 -1.093 RESID 21 (A): H 8.588 8.588 8.660 -0.072 RESID 22 (A): N 117.330 117.330 121.686 -4.356 RESID 22 (A): HA 4.264 4.264 3.974 0.290 RESID 22 (A): CA 54.609 54.609 54.705 -0.096 RESID 22 (A): CB 17.656 17.656 18.483 -0.827 RESID 22 (A): H 7.813 7.813 7.429 0.384 RESID 23 (L): N 118.586 118.586 118.762 -0.176 RESID 23 (L): HA 3.961 3.961 3.632 0.329 RESID 23 (L): CA 57.100 57.100 57.288 -0.188 RESID 23 (L): CB 41.424 41.424 40.994 0.430 RESID 23 (L): H 7.538 7.538 8.523 -0.985 RESID 24 (L): N 114.488 114.488 116.853 -2.365 RESID 24 (L): HA 4.264 4.264 4.278 -0.014 RESID 24 (L): CA 54.794 54.794 55.884 -1.090 RESID 24 (L): CB 43.433 43.433 41.734 1.699 RESID 24 (L): H 7.449 7.449 8.364 -0.915 RESID 25 (E): N 114.895 114.895 115.958 -1.063 RESID 25 (E): HA 3.966 3.966 4.026 -0.060 RESID 25 (E): CA 57.148 57.148 57.354 -0.206 RESID 25 (E): CB 26.993 26.993 27.287 -0.294 RESID 25 (E): H 8.029 8.029 7.555 0.474 RESID 26 (V): N 109.738 109.738 112.140 -2.402 RESID 26 (V): HA 4.890 4.890 4.607 0.283 RESID 26 (V): CA 58.281 58.281 59.225 -0.944 RESID 26 (V): CB 35.295 35.295 35.556 -0.261 RESID 26 (V): H 7.989 7.989 7.982 0.007 RESID 27 (S): N 114.381 114.381 115.742 -1.361 RESID 27 (S): HA 4.644 4.644 4.385 0.259 RESID 27 (S): CA 56.445 56.445 58.566 -2.121 RESID 27 (S): CB 62.251 62.251 63.946 -1.695 RESID 27 (S): H 8.618 8.618 8.627 -0.009 RESID 28 (R): N 115.323 115.323 123.645 -8.322 RESID 28 (R): HA 3.748 3.748 3.916 -0.168 RESID 28 (R): CA 59.919 59.919 59.773 0.146 RESID 28 (R): CB 29.050 29.050 30.099 -1.049 RESID 28 (R): H 8.242 8.242 8.836 -0.594 RESID 29 (Q): N 117.343 117.343 115.604 1.739 RESID 29 (Q): HA 4.174 4.174 4.101 0.073 RESID 29 (Q): CA 59.085 59.085 59.113 -0.028 RESID 29 (Q): CB 27.568 27.568 27.481 0.087 RESID 29 (Q): H 8.827 8.827 8.890 -0.063 RESID 30 (T): N 119.996 119.996 116.876 3.120 RESID 30 (T): HA 4.434 4.434 4.159 0.275 RESID 30 (T): CA 67.621 67.621 66.257 1.364 RESID 30 (T): CB 66.513 66.513 68.512 -1.999 RESID 30 (T): H 8.132 8.132 7.633 0.499 RESID 31 (I): N 118.828 118.828 122.006 -3.178 RESID 31 (I): HA 3.786 3.786 3.774 0.012 RESID 31 (I): CA 61.029 61.029 63.474 -2.445 RESID 31 (I): CB 35.077 35.077 36.768 -1.691 RESID 31 (I): H 7.163 7.163 7.643 -0.480 RESID 32 (N): N 118.098 118.098 118.631 -0.533 RESID 32 (N): HA 4.355 4.355 4.389 -0.034 RESID 32 (N): CA 57.254 57.254 56.746 0.508 RESID 32 (N): CB 39.248 39.248 38.488 0.760 RESID 32 (N): H 8.656 8.656 8.392 0.264 RESID 33 (G): N 124.952 124.952 107.067 17.885 RESID 33 (G): CA 47.140 47.140 46.278 0.862 RESID 33 (G): H 8.643 8.643 8.335 0.308 RESID 34 (I): N 122.233 122.233 122.845 -0.612 RESID 34 (I): HA 4.304 4.304 4.194 0.110 RESID 34 (I): CA 64.804 64.804 64.323 0.481 RESID 34 (I): CB 38.286 38.286 38.569 -0.283 RESID 34 (I): H 8.203 8.203 7.727 0.476 RESID 35 (E): N 120.686 120.686 115.514 5.172 RESID 35 (E): HA 4.214 4.214 4.294 -0.080 RESID 35 (E): CA 59.692 59.692 56.340 3.352 RESID 35 (E): CB 28.852 28.852 29.404 -0.552 RESID 35 (E): H 8.575 8.575 8.128 0.447 RESID 36 (K): N 116.029 116.029 119.372 -3.343 RESID 36 (K): HA 4.521 4.521 4.430 0.091 RESID 36 (K): CA 55.507 55.507 54.768 0.739 RESID 36 (K): CB 31.939 31.939 35.506 -3.567 RESID 36 (K): H 8.107 8.107 7.268 0.839 RESID 37 (N): N 114.692 114.692 120.878 -6.186 RESID 37 (N): HA 4.749 4.749 4.535 0.214 RESID 37 (N): CA 54.788 54.788 54.183 0.605 RESID 37 (N): CB 36.949 36.949 36.903 0.046 RESID 37 (N): H 8.240 8.240 8.960 -0.720 RESID 38 (K): N 115.098 115.098 119.279 -4.181 RESID 38 (K): HA 4.436 4.436 4.206 0.230 RESID 38 (K): CA 56.178 56.178 58.575 -2.397 RESID 38 (K): CB 33.236 33.236 33.174 0.062 RESID 38 (K): H 8.727 8.727 8.373 0.354 RESID 39 (Y): N 117.011 117.011 113.830 3.181 RESID 39 (Y): HA 4.629 4.629 4.808 -0.179 RESID 39 (Y): CA 55.559 55.559 55.684 -0.125 RESID 39 (Y): CB 39.903 39.903 39.186 0.717 RESID 39 (Y): H 7.087 7.087 7.102 -0.015 RESID 40 (N): N 123.595 123.595 119.763 3.832 RESID 40 (N): HA 5.253 5.253 5.011 0.242 RESID 40 (N): CA 49.772 49.772 51.017 -1.245 RESID 40 (N): CB 38.476 38.476 39.791 -1.315 RESID 40 (N): H 8.842 8.842 8.540 0.302 RESID 41 (P): HA 3.809 3.809 4.541 -0.732 RESID 41 (P): CA 62.529 62.529 62.447 0.082 RESID 41 (P): CB 31.561 31.561 32.183 -0.622 RESID 42 (S): N 125.580 125.580 114.429 11.151 RESID 42 (S): HA 4.581 4.581 4.268 0.313 RESID 42 (S): CA 57.380 57.380 57.563 -0.183 RESID 42 (S): CB 64.562 64.562 64.036 0.526 RESID 42 (S): H 8.033 8.033 8.052 -0.019 RESID 43 (L): N 120.759 120.759 123.256 -2.497 RESID 43 (L): HA 3.914 3.914 3.999 -0.085 RESID 43 (L): CA 58.345 58.345 58.407 -0.062 RESID 43 (L): CB 40.856 40.856 41.301 -0.445 RESID 43 (L): H 9.289 9.289 8.702 0.587 RESID 44 (Q): N 115.948 115.948 117.825 -1.877 RESID 44 (Q): HA 3.727 3.727 4.042 -0.315 RESID 44 (Q): CA 60.136 60.136 59.317 0.819 RESID 44 (Q): CB 28.250 28.250 28.237 0.013 RESID 44 (Q): H 8.906 8.906 8.629 0.277 RESID 45 (L): N 119.419 119.419 120.350 -0.931 RESID 45 (L): HA 3.925 3.925 3.926 -0.001 RESID 45 (L): CA 54.604 54.604 57.697 -3.093 RESID 45 (L): CB 40.627 40.627 41.638 -1.011 RESID 45 (L): H 8.078 8.078 7.679 0.399 RESID 46 (A): N 120.544 120.544 122.334 -1.790 RESID 46 (A): HA 4.048 4.048 3.685 0.363 RESID 46 (A): CA 55.744 55.744 55.204 0.540 RESID 46 (A): CB 19.733 19.733 17.827 1.906 RESID 46 (A): H 8.518 8.518 8.753 -0.235 RESID 47 (L): N 116.461 116.461 118.862 -2.401 RESID 47 (L): HA 4.215 4.215 3.877 0.338 RESID 47 (L): CA 57.501 57.501 58.119 -0.618 RESID 47 (L): CB 41.086 41.086 41.624 -0.539 RESID 47 (L): H 8.676 8.676 8.437 0.239 RESID 48 (K): N 120.958 120.958 120.272 0.686 RESID 48 (K): HA 3.600 3.600 4.032 -0.432 RESID 48 (K): CA 59.929 59.929 60.048 -0.119 RESID 48 (K): CB 32.268 32.268 32.408 -0.140 RESID 48 (K): H 8.036 8.036 8.367 -0.331 RESID 49 (I): N 120.407 120.407 120.434 -0.027 RESID 49 (I): HA 3.599 3.599 3.867 -0.268 RESID 49 (I): CA 67.202 67.202 65.806 1.396 RESID 49 (I): CB 37.653 37.653 38.046 -0.393 RESID 49 (I): H 8.779 8.779 8.540 0.239 RESID 50 (A): N 120.480 120.480 123.621 -3.141 RESID 50 (A): HA 4.079 4.079 4.204 -0.125 RESID 50 (A): CA 55.623 55.623 55.083 0.541 RESID 50 (A): CB 18.005 18.005 18.457 -0.452 RESID 50 (A): H 8.173 8.173 8.672 -0.499 RESID 51 (Y): N 117.118 117.118 120.546 -3.428 RESID 51 (Y): HA 4.365 4.365 3.989 0.376 RESID 51 (Y): CA 61.433 61.433 61.963 -0.530 RESID 51 (Y): CB 38.223 38.223 38.328 -0.105 RESID 51 (Y): H 8.169 8.169 8.602 -0.433 RESID 52 (Y): N 118.548 118.548 115.602 2.946 RESID 52 (Y): HA 4.321 4.321 4.029 0.292 RESID 52 (Y): CA 62.969 62.969 61.593 1.377 RESID 52 (Y): CB 37.478 37.478 38.591 -1.113 RESID 52 (Y): H 9.062 9.062 8.074 0.988 RESID 53 (L): N 115.380 115.380 116.551 -1.171 RESID 53 (L): HA 4.537 4.537 4.029 0.508 RESID 53 (L): CA 54.144 54.144 57.021 -2.877 RESID 53 (L): CB 40.096 40.096 42.235 -2.139 RESID 53 (L): H 8.394 8.394 8.463 -0.069 RESID 54 (N): N 122.105 122.105 114.998 7.107 RESID 54 (N): HA 4.456 4.456 4.396 0.060 RESID 54 (N): CA 53.791 53.791 54.230 -0.439 RESID 54 (N): CB 37.758 37.758 37.854 -0.096 RESID 54 (N): H 8.091 8.091 8.595 -0.504 RESID 55 (T): N 114.964 114.964 116.526 -1.562 RESID 55 (T): HA 4.947 4.947 4.798 0.149 RESID 55 (T): CA 60.062 60.062 60.640 -0.578 RESID 55 (T): CB 74.945 74.945 70.210 4.735 RESID 55 (T): H 8.248 8.248 7.572 0.676 RESID 56 (P): HA 4.610 4.610 4.538 0.072 RESID 56 (P): CA 62.842 62.842 62.731 0.111 RESID 56 (P): CB 31.946 31.946 32.611 -0.665 RESID 57 (L): N 127.597 127.597 125.248 2.349 RESID 57 (L): HA 4.071 4.071 4.128 -0.057 RESID 57 (L): CA 59.722 59.722 58.824 0.898 RESID 57 (L): CB 41.493 41.493 42.131 -0.638 RESID 57 (L): H 9.958 9.958 8.623 1.335 RESID 58 (E): N 123.260 123.260 118.982 4.278 RESID 58 (E): HA 4.886 4.886 4.322 0.564 RESID 58 (E): CA 58.517 58.517 59.137 -0.620 RESID 58 (E): CB 29.058 29.058 29.063 -0.005 RESID 58 (E): H 9.353 9.353 8.832 0.521 RESID 59 (D): N 117.681 117.681 119.030 -1.349 RESID 59 (D): HA 4.654 4.654 4.428 0.226 RESID 59 (D): CA 55.623 55.623 56.485 -0.862 RESID 59 (D): CB 39.991 39.991 41.011 -1.020 RESID 59 (D): H 8.012 8.012 7.766 0.246 RESID 60 (I): N 119.519 119.519 116.478 3.041 RESID 60 (I): HA 3.543 3.543 3.748 -0.205 RESID 60 (I): CA 63.906 63.906 63.488 0.418 RESID 60 (I): CB 39.416 39.416 39.000 0.416 RESID 60 (I): H 8.210 8.210 7.157 1.053 RESID 61 (F): N 116.030 116.030 118.210 -2.180 RESID 61 (F): HA 5.446 5.446 5.563 -0.117 RESID 61 (F): CA 55.821 55.821 55.772 0.049 RESID 61 (F): CB 41.965 41.965 40.093 1.872 RESID 61 (F): H 8.530 8.530 8.803 -0.273 RESID 62 (Q): N 116.829 116.829 122.297 -5.468 RESID 62 (Q): HA 5.057 5.057 5.098 -0.041 RESID 62 (Q): CA 53.989 53.989 53.742 0.247 RESID 62 (Q): CB 31.828 31.828 31.362 0.466 RESID 62 (Q): H 8.737 8.737 9.127 -0.390 RESID 63 (W): N 125.623 125.623 123.378 2.245 RESID 63 (W): HA 5.207 5.207 5.079 0.128 RESID 63 (W): CA 56.531 56.531 56.111 0.420 RESID 63 (W): CB 30.704 30.704 29.916 0.787 RESID 63 (W): H 9.464 9.464 9.094 0.370 RESID 64 (Q): N 127.029 127.029 118.375 8.654 RESID 64 (Q): HA 4.198 4.198 4.234 -0.036 RESID 64 (Q): CA 51.502 51.502 52.279 -0.777 RESID 64 (Q): CB 30.673 30.673 30.198 0.475 RESID 64 (Q): H 7.977 7.977 8.150 -0.173 RESID 65 (P): HA 4.680 4.680 4.458 0.222 RESID 65 (P): CA 61.655 61.655 63.425 -1.770 RESID 65 (P): CB 31.500 31.500 32.076 -0.576 N HA C CA CB H RESID 3 (I): -20.104 0.283 ----- -0.367 -0.588 0.084 RESID 4 (N): -2.203 0.730 ----- -0.731 2.100 0.177 RESID 5 (N): -3.080 0.657 ----- -1.494 1.144 0.267 RESID 6 (L): -2.572 -0.075 ----- 0.534 -0.735 -0.667 RESID 7 (K): 0.559 -0.078 ----- 1.153 0.930 0.770 RESID 8 (L): -4.153 0.130 ----- 0.128 0.117 0.180 RESID 9 (I): 0.605 0.230 ----- -2.188 -1.248 -0.309 RESID 10 (R): 0.206 -0.027 ----- 0.833 -1.641 0.374 RESID 11 (E): -2.508 0.016 ----- 0.819 -0.100 0.839 RESID 12 (K): 4.040 0.132 ----- 0.880 -0.760 0.668 RESID 13 (K): 1.185 -0.088 ----- -0.661 -1.639 0.247 RESID 14 (K): -1.877 0.055 ----- 0.197 -1.829 0.134 RESID 15 (I): -2.747 0.501 ----- -0.211 2.915 -0.497 RESID 16 (S): 2.121 -0.081 ----- -0.480 0.202 -0.113 RESID 17 (Q): -1.813 -0.265 ----- 2.245 0.248 0.529 RESID 18 (S): -2.408 0.499 ----- 0.669 2.894 1.006 RESID 19 (E): 2.303 -0.022 ----- 0.426 0.585 0.787 RESID 20 (L): -2.536 0.238 ----- -0.184 -0.351 0.368 RESID 21 (A): -1.363 -0.210 ----- 0.186 -1.093 -0.072 RESID 22 (A): -4.356 0.290 ----- -0.096 -0.827 0.384 RESID 23 (L): -0.176 0.329 ----- -0.188 0.430 -0.985 RESID 24 (L): -2.365 -0.014 ----- -1.090 1.699 -0.915 RESID 25 (E): -1.063 -0.060 ----- -0.206 -0.294 0.474 RESID 26 (V): -2.402 0.283 ----- -0.944 -0.261 0.007 RESID 27 (S): -1.361 0.259 ----- -2.121 -1.695 -0.009 RESID 28 (R): -8.322 -0.168 ----- 0.146 -1.049 -0.594 RESID 29 (Q): 1.739 0.073 ----- -0.028 0.087 -0.063 RESID 30 (T): 3.120 0.275 ----- 1.364 -1.999 0.499 RESID 31 (I): -3.178 0.012 ----- -2.445 -1.691 -0.480 RESID 32 (N): -0.533 -0.034 ----- 0.508 0.760 0.264 RESID 33 (G): 17.885 ----- ----- 0.862 ----- 0.308 RESID 34 (I): -0.612 0.110 ----- 0.481 -0.283 0.476 RESID 35 (E): 5.172 -0.080 ----- 3.352 -0.552 0.447 RESID 36 (K): -3.343 0.091 ----- 0.739 -3.567 0.839 RESID 37 (N): -6.186 0.214 ----- 0.605 0.046 -0.720 RESID 38 (K): -4.181 0.230 ----- -2.397 0.062 0.354 RESID 39 (Y): 3.181 -0.179 ----- -0.125 0.717 -0.015 RESID 40 (N): 3.832 0.242 ----- -1.245 -1.315 0.302 RESID 41 (P): ----- -0.732 ----- 0.082 -0.622 ----- RESID 42 (S): 11.151 0.313 ----- -0.183 0.526 -0.019 RESID 43 (L): -2.497 -0.085 ----- -0.062 -0.445 0.587 RESID 44 (Q): -1.877 -0.315 ----- 0.819 0.013 0.277 RESID 45 (L): -0.931 -0.001 ----- -3.093 -1.011 0.399 RESID 46 (A): -1.790 0.363 ----- 0.540 1.906 -0.235 RESID 47 (L): -2.401 0.338 ----- -0.618 -0.539 0.239 RESID 48 (K): 0.686 -0.432 ----- -0.119 -0.140 -0.331 RESID 49 (I): -0.027 -0.268 ----- 1.396 -0.393 0.239 RESID 50 (A): -3.141 -0.125 ----- 0.541 -0.452 -0.499 RESID 51 (Y): -3.428 0.376 ----- -0.530 -0.105 -0.433 RESID 52 (Y): 2.946 0.292 ----- 1.377 -1.113 0.988 RESID 53 (L): -1.171 0.508 ----- -2.877 -2.139 -0.069 RESID 54 (N): 7.107 0.060 ----- -0.439 -0.096 -0.504 RESID 55 (T): -1.562 0.149 ----- -0.578 4.735 0.676 RESID 56 (P): ----- 0.072 ----- 0.111 -0.665 ----- RESID 57 (L): 2.349 -0.057 ----- 0.898 -0.638 1.335 RESID 58 (E): 4.278 0.564 ----- -0.620 -0.005 0.521 RESID 59 (D): -1.349 0.226 ----- -0.862 -1.020 0.246 RESID 60 (I): 3.041 -0.205 ----- 0.418 0.416 1.053 RESID 61 (F): -2.180 -0.117 ----- 0.049 1.872 -0.273 RESID 62 (Q): -5.468 -0.041 ----- 0.247 0.466 -0.390 RESID 63 (W): 2.245 0.128 ----- 0.420 0.787 0.370 RESID 64 (Q): 8.654 -0.036 ----- -0.777 0.475 -0.173 RESID 65 (P): ----- 0.222 ----- -1.770 -0.576 ----- DATA CS_STAT_INFO N RMS: 4.882 ppm Count: 61 Average Difference: 0.370 +/- 4.908 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 65 Average Difference: -0.108 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 64 Average Difference: 0.097 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 63 Average Difference: 0.104 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 61 Average Difference: -0.175 +/- 0.525 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 121.193 2.196 RESID 2 (I): HA 5.121 5.121 4.943 0.178 RESID 2 (I): CA 60.173 60.173 59.160 1.013 RESID 2 (I): CB 39.132 39.132 38.423 0.709 RESID 2 (I): H 9.112 9.112 7.678 1.434 RESID 3 (I): N 108.863 108.863 129.030 -20.167 RESID 3 (I): HA 4.433 4.433 4.095 0.338 RESID 3 (I): CA 60.154 60.154 60.775 -0.621 RESID 3 (I): CB 38.655 38.655 39.021 -0.366 RESID 3 (I): H 9.418 9.418 9.183 0.235 RESID 4 (N): N 123.919 123.919 126.115 -2.196 RESID 4 (N): HA 5.632 5.632 4.688 0.944 RESID 4 (N): CA 51.378 51.378 51.861 -0.483 RESID 4 (N): CB 41.037 41.037 39.088 1.949 RESID 4 (N): H 9.056 9.056 8.801 0.255 RESID 5 (N): N 120.944 120.944 123.479 -2.535 RESID 5 (N): HA 5.443 5.443 4.779 0.664 RESID 5 (N): CA 51.415 51.415 52.992 -1.577 RESID 5 (N): CB 39.813 39.813 38.915 0.898 RESID 5 (N): H 9.383 9.383 9.060 0.323 RESID 6 (L): N 120.594 120.594 123.157 -2.563 RESID 6 (L): HA 3.767 3.767 3.876 -0.109 RESID 6 (L): CA 59.699 59.699 59.388 0.311 RESID 6 (L): CB 40.805 40.805 41.557 -0.752 RESID 6 (L): H 8.531 8.531 9.161 -0.630 RESID 7 (K): N 118.212 118.212 117.980 0.232 RESID 7 (K): HA 3.933 3.933 4.051 -0.118 RESID 7 (K): CA 60.263 60.263 58.921 1.342 RESID 7 (K): CB 32.303 32.303 30.926 1.377 RESID 7 (K): H 8.933 8.933 8.330 0.603 RESID 8 (L): N 116.414 116.414 120.881 -4.467 RESID 8 (L): HA 4.173 4.173 4.055 0.118 RESID 8 (L): CA 57.390 57.390 57.416 -0.026 RESID 8 (L): CB 42.028 42.028 41.858 0.169 RESID 8 (L): H 7.667 7.667 7.546 0.121 RESID 9 (I): N 119.134 119.134 118.921 0.213 RESID 9 (I): HA 3.814 3.814 3.586 0.228 RESID 9 (I): CA 62.856 62.856 65.315 -2.459 RESID 9 (I): CB 36.462 36.462 37.596 -1.134 RESID 9 (I): H 8.226 8.226 8.688 -0.462 RESID 10 (R): N 120.162 120.162 120.176 -0.014 RESID 10 (R): HA 3.901 3.901 3.832 0.069 RESID 10 (R): CA 60.727 60.727 60.019 0.708 RESID 10 (R): CB 28.499 28.499 30.234 -1.735 RESID 10 (R): H 9.260 9.260 8.890 0.370 RESID 11 (E): N 115.948 115.948 118.047 -2.099 RESID 11 (E): HA 4.173 4.173 4.085 0.088 RESID 11 (E): CA 59.386 59.386 59.067 0.319 RESID 11 (E): CB 28.914 28.914 29.016 -0.102 RESID 11 (E): H 8.701 8.701 7.994 0.707 RESID 12 (K): N 122.900 122.900 121.137 1.763 RESID 12 (K): HA 4.222 4.222 4.031 0.191 RESID 12 (K): CA 59.416 59.416 59.629 -0.213 RESID 12 (K): CB 31.998 31.998 32.562 -0.565 RESID 12 (K): H 8.254 8.254 7.898 0.356 RESID 13 (K): N 116.385 116.385 115.907 0.478 RESID 13 (K): HA 4.297 4.297 4.325 -0.028 RESID 13 (K): CA 55.031 55.031 55.968 -0.937 RESID 13 (K): CB 31.549 31.549 32.189 -0.640 RESID 13 (K): H 7.809 7.809 7.843 -0.034 RESID 14 (K): N 115.317 115.317 114.762 0.555 RESID 14 (K): HA 3.982 3.982 3.925 0.057 RESID 14 (K): CA 56.888 56.888 56.850 0.038 RESID 14 (K): CB 28.286 28.286 29.318 -1.032 RESID 14 (K): H 8.069 8.069 7.824 0.245 RESID 15 (I): N 118.431 118.431 120.431 -2.000 RESID 15 (I): HA 4.623 4.623 4.114 0.509 RESID 15 (I): CA 59.199 59.199 59.945 -0.746 RESID 15 (I): CB 40.896 40.896 38.742 2.154 RESID 15 (I): H 7.569 7.569 8.018 -0.449 RESID 16 (S): N 125.034 125.034 122.268 2.766 RESID 16 (S): HA 4.585 4.585 4.718 -0.133 RESID 16 (S): CA 57.004 57.004 57.848 -0.844 RESID 16 (S): CB 64.914 64.914 64.449 0.465 RESID 16 (S): H 9.440 9.440 8.272 1.168 RESID 17 (Q): N 120.228 120.228 121.651 -1.423 RESID 17 (Q): HA 3.787 3.787 3.965 -0.178 RESID 17 (Q): CA 61.516 61.516 59.627 1.889 RESID 17 (Q): CB 29.051 29.051 27.718 1.333 RESID 17 (Q): H 9.527 9.527 8.998 0.529 RESID 18 (S): N 112.979 112.979 116.402 -3.423 RESID 18 (S): HA 4.531 4.531 4.068 0.463 RESID 18 (S): CA 62.872 62.872 61.779 1.093 RESID 18 (S): CB 65.338 65.338 62.032 3.307 RESID 18 (S): H 8.949 8.949 8.646 0.303 RESID 19 (E): N 124.147 124.147 121.984 2.163 RESID 19 (E): HA 4.107 4.107 4.082 0.025 RESID 19 (E): CA 58.613 58.613 58.877 -0.264 RESID 19 (E): CB 29.539 29.539 28.733 0.806 RESID 19 (E): H 8.331 8.331 8.538 -0.207 RESID 20 (L): N 119.943 119.943 122.239 -2.296 RESID 20 (L): HA 4.154 4.154 3.963 0.191 RESID 20 (L): CA 57.574 57.574 57.740 -0.167 RESID 20 (L): CB 41.005 41.005 41.332 -0.327 RESID 20 (L): H 8.314 8.314 7.747 0.567 RESID 21 (A): N 119.877 119.877 121.785 -1.908 RESID 21 (A): HA 3.724 3.724 3.936 -0.212 RESID 21 (A): CA 55.454 55.454 55.235 0.219 RESID 21 (A): CB 16.861 16.861 18.040 -1.179 RESID 21 (A): H 8.588 8.588 8.799 -0.211 RESID 22 (A): N 117.330 117.330 121.900 -4.570 RESID 22 (A): HA 4.264 4.264 3.995 0.269 RESID 22 (A): CA 54.609 54.609 54.732 -0.123 RESID 22 (A): CB 17.656 17.656 18.552 -0.896 RESID 22 (A): H 7.813 7.813 8.285 -0.472 RESID 23 (L): N 118.586 118.586 118.060 0.526 RESID 23 (L): HA 3.961 3.961 3.613 0.348 RESID 23 (L): CA 57.100 57.100 57.287 -0.187 RESID 23 (L): CB 41.424 41.424 41.266 0.158 RESID 23 (L): H 7.538 7.538 8.437 -0.899 RESID 24 (L): N 114.488 114.488 115.554 -1.066 RESID 24 (L): HA 4.264 4.264 4.413 -0.149 RESID 24 (L): CA 54.794 54.794 55.339 -0.545 RESID 24 (L): CB 43.433 43.433 42.202 1.231 RESID 24 (L): H 7.449 7.449 8.078 -0.629 RESID 25 (E): N 114.895 114.895 116.520 -1.625 RESID 25 (E): HA 3.966 3.966 4.068 -0.102 RESID 25 (E): CA 57.148 57.148 57.357 -0.209 RESID 25 (E): CB 26.993 26.993 27.112 -0.119 RESID 25 (E): H 8.029 8.029 8.020 0.009 RESID 26 (V): N 109.738 109.738 111.854 -2.116 RESID 26 (V): HA 4.890 4.890 4.710 0.180 RESID 26 (V): CA 58.281 58.281 59.301 -1.020 RESID 26 (V): CB 35.295 35.295 34.887 0.408 RESID 26 (V): H 7.989 7.989 8.029 -0.040 RESID 27 (S): N 114.381 114.381 117.174 -2.793 RESID 27 (S): HA 4.644 4.644 4.531 0.113 RESID 27 (S): CA 56.445 56.445 58.339 -1.894 RESID 27 (S): CB 62.251 62.251 64.060 -1.809 RESID 27 (S): H 8.618 8.618 8.472 0.146 RESID 28 (R): N 115.323 115.323 124.078 -8.755 RESID 28 (R): HA 3.748 3.748 3.925 -0.177 RESID 28 (R): CA 59.919 59.919 60.728 -0.809 RESID 28 (R): CB 29.050 29.050 29.748 -0.698 RESID 28 (R): H 8.242 8.242 8.933 -0.691 RESID 29 (Q): N 117.343 117.343 116.940 0.403 RESID 29 (Q): HA 4.174 4.174 4.124 0.050 RESID 29 (Q): CA 59.085 59.085 58.920 0.165 RESID 29 (Q): CB 27.568 27.568 27.650 -0.082 RESID 29 (Q): H 8.827 8.827 8.905 -0.078 RESID 30 (T): N 119.996 119.996 117.611 2.385 RESID 30 (T): HA 4.434 4.434 4.165 0.269 RESID 30 (T): CA 67.621 67.621 65.518 2.103 RESID 30 (T): CB 66.513 66.513 68.498 -1.985 RESID 30 (T): H 8.132 8.132 7.689 0.443 RESID 31 (I): N 118.828 118.828 122.494 -3.666 RESID 31 (I): HA 3.786 3.786 3.732 0.054 RESID 31 (I): CA 61.029 61.029 63.444 -2.415 RESID 31 (I): CB 35.077 35.077 36.665 -1.588 RESID 31 (I): H 7.163 7.163 7.568 -0.405 RESID 32 (N): N 118.098 118.098 119.082 -0.984 RESID 32 (N): HA 4.355 4.355 4.629 -0.274 RESID 32 (N): CA 57.254 57.254 56.109 1.145 RESID 32 (N): CB 39.248 39.248 38.306 0.942 RESID 32 (N): H 8.656 8.656 9.168 -0.512 RESID 33 (G): N 124.952 124.952 109.228 15.724 RESID 33 (G): CA 47.140 47.140 46.914 0.225 RESID 33 (G): H 8.643 8.643 8.537 0.106 RESID 34 (I): N 122.233 122.233 123.225 -0.992 RESID 34 (I): HA 4.304 4.304 3.961 0.343 RESID 34 (I): CA 64.804 64.804 64.628 0.176 RESID 34 (I): CB 38.286 38.286 38.319 -0.033 RESID 34 (I): H 8.203 8.203 7.885 0.318 RESID 35 (E): N 120.686 120.686 118.018 2.668 RESID 35 (E): HA 4.214 4.214 4.068 0.146 RESID 35 (E): CA 59.692 59.692 59.051 0.641 RESID 35 (E): CB 28.852 28.852 29.511 -0.659 RESID 35 (E): H 8.575 8.575 8.600 -0.025 RESID 36 (K): N 116.029 116.029 119.558 -3.529 RESID 36 (K): HA 4.521 4.521 4.058 0.463 RESID 36 (K): CA 55.507 55.507 58.942 -3.435 RESID 36 (K): CB 31.939 31.939 33.194 -1.255 RESID 36 (K): H 8.107 8.107 8.621 -0.514 RESID 37 (N): N 114.692 114.692 109.420 5.272 RESID 37 (N): HA 4.749 4.749 4.727 0.022 RESID 37 (N): CA 54.788 54.788 52.905 1.883 RESID 37 (N): CB 36.949 36.949 38.859 -1.910 RESID 37 (N): H 8.240 8.240 7.903 0.337 RESID 38 (K): N 115.098 115.098 120.821 -5.723 RESID 38 (K): HA 4.436 4.436 4.135 0.301 RESID 38 (K): CA 56.178 56.178 59.312 -3.134 RESID 38 (K): CB 33.236 33.236 33.251 -0.015 RESID 38 (K): H 8.727 8.727 8.387 0.340 RESID 39 (Y): N 117.011 117.011 112.264 4.747 RESID 39 (Y): HA 4.629 4.629 4.842 -0.213 RESID 39 (Y): CA 55.559 55.559 55.009 0.550 RESID 39 (Y): CB 39.903 39.903 39.125 0.778 RESID 39 (Y): H 7.087 7.087 7.312 -0.225 RESID 40 (N): N 123.595 123.595 121.252 2.343 RESID 40 (N): HA 5.253 5.253 4.834 0.419 RESID 40 (N): CA 49.772 49.772 51.967 -2.195 RESID 40 (N): CB 38.476 38.476 38.958 -0.482 RESID 40 (N): H 8.842 8.842 8.542 0.300 RESID 41 (P): HA 3.809 3.809 4.576 -0.767 RESID 41 (P): CA 62.529 62.529 62.401 0.128 RESID 41 (P): CB 31.561 31.561 32.176 -0.615 RESID 42 (S): N 125.580 125.580 115.258 10.322 RESID 42 (S): HA 4.581 4.581 4.330 0.251 RESID 42 (S): CA 57.380 57.380 57.874 -0.494 RESID 42 (S): CB 64.562 64.562 63.711 0.851 RESID 42 (S): H 8.033 8.033 8.288 -0.255 RESID 43 (L): N 120.759 120.759 125.654 -4.895 RESID 43 (L): HA 3.914 3.914 4.017 -0.103 RESID 43 (L): CA 58.345 58.345 58.620 -0.275 RESID 43 (L): CB 40.856 40.856 41.549 -0.693 RESID 43 (L): H 9.289 9.289 8.694 0.595 RESID 44 (Q): N 115.948 115.948 118.982 -3.034 RESID 44 (Q): HA 3.727 3.727 4.074 -0.347 RESID 44 (Q): CA 60.136 60.136 59.186 0.950 RESID 44 (Q): CB 28.250 28.250 27.875 0.375 RESID 44 (Q): H 8.906 8.906 8.690 0.216 RESID 45 (L): N 119.419 119.419 119.696 -0.277 RESID 45 (L): HA 3.925 3.925 4.046 -0.121 RESID 45 (L): CA 54.604 54.604 57.195 -2.591 RESID 45 (L): CB 40.627 40.627 41.281 -0.654 RESID 45 (L): H 8.078 8.078 7.886 0.192 RESID 46 (A): N 120.544 120.544 122.509 -1.965 RESID 46 (A): HA 4.048 4.048 3.892 0.156 RESID 46 (A): CA 55.744 55.744 55.282 0.462 RESID 46 (A): CB 19.733 19.733 17.962 1.771 RESID 46 (A): H 8.518 8.518 8.814 -0.296 RESID 47 (L): N 116.461 116.461 118.733 -2.272 RESID 47 (L): HA 4.215 4.215 3.827 0.388 RESID 47 (L): CA 57.501 57.501 58.062 -0.561 RESID 47 (L): CB 41.086 41.086 41.544 -0.458 RESID 47 (L): H 8.676 8.676 8.694 -0.018 RESID 48 (K): N 120.958 120.958 120.075 0.883 RESID 48 (K): HA 3.600 3.600 3.709 -0.109 RESID 48 (K): CA 59.929 59.929 59.740 0.189 RESID 48 (K): CB 32.268 32.268 32.247 0.021 RESID 48 (K): H 8.036 8.036 7.988 0.048 RESID 49 (I): N 120.407 120.407 120.392 0.015 RESID 49 (I): HA 3.599 3.599 3.889 -0.290 RESID 49 (I): CA 67.202 67.202 65.734 1.468 RESID 49 (I): CB 37.653 37.653 37.952 -0.299 RESID 49 (I): H 8.779 8.779 8.458 0.321 RESID 50 (A): N 120.480 120.480 123.090 -2.610 RESID 50 (A): HA 4.079 4.079 4.062 0.017 RESID 50 (A): CA 55.623 55.623 55.288 0.335 RESID 50 (A): CB 18.005 18.005 18.141 -0.136 RESID 50 (A): H 8.173 8.173 8.582 -0.409 RESID 51 (Y): N 117.118 117.118 120.375 -3.257 RESID 51 (Y): HA 4.365 4.365 3.989 0.376 RESID 51 (Y): CA 61.433 61.433 62.130 -0.697 RESID 51 (Y): CB 38.223 38.223 38.389 -0.166 RESID 51 (Y): H 8.169 8.169 8.358 -0.189 RESID 52 (Y): N 118.548 118.548 116.555 1.993 RESID 52 (Y): HA 4.321 4.321 4.072 0.249 RESID 52 (Y): CA 62.969 62.969 61.017 1.952 RESID 52 (Y): CB 37.478 37.478 38.302 -0.824 RESID 52 (Y): H 9.062 9.062 8.068 0.994 RESID 53 (L): N 115.380 115.380 116.964 -1.584 RESID 53 (L): HA 4.537 4.537 4.087 0.450 RESID 53 (L): CA 54.144 54.144 56.289 -2.145 RESID 53 (L): CB 40.096 40.096 41.996 -1.900 RESID 53 (L): H 8.394 8.394 8.320 0.074 RESID 54 (N): N 122.105 122.105 113.336 8.769 RESID 54 (N): HA 4.456 4.456 4.327 0.129 RESID 54 (N): CA 53.791 53.791 53.881 -0.090 RESID 54 (N): CB 37.758 37.758 37.137 0.621 RESID 54 (N): H 8.091 8.091 7.581 0.510 RESID 55 (T): N 114.964 114.964 115.571 -0.607 RESID 55 (T): HA 4.947 4.947 4.744 0.203 RESID 55 (T): CA 60.062 60.062 59.690 0.372 RESID 55 (T): CB 74.945 74.945 70.915 4.030 RESID 55 (T): H 8.248 8.248 8.238 0.010 RESID 56 (P): HA 4.610 4.610 4.525 0.085 RESID 56 (P): CA 62.842 62.842 62.508 0.334 RESID 56 (P): CB 31.946 31.946 32.507 -0.561 RESID 57 (L): N 127.597 127.597 125.421 2.176 RESID 57 (L): HA 4.071 4.071 4.109 -0.038 RESID 57 (L): CA 59.722 59.722 58.797 0.925 RESID 57 (L): CB 41.493 41.493 42.093 -0.600 RESID 57 (L): H 9.958 9.958 8.611 1.347 RESID 58 (E): N 123.260 123.260 119.155 4.105 RESID 58 (E): HA 4.886 4.886 4.331 0.555 RESID 58 (E): CA 58.517 58.517 59.070 -0.553 RESID 58 (E): CB 29.058 29.058 28.991 0.067 RESID 58 (E): H 9.353 9.353 8.783 0.570 RESID 59 (D): N 117.681 117.681 118.981 -1.300 RESID 59 (D): HA 4.654 4.654 4.431 0.223 RESID 59 (D): CA 55.623 55.623 56.381 -0.758 RESID 59 (D): CB 39.991 39.991 40.898 -0.907 RESID 59 (D): H 8.012 8.012 7.871 0.141 RESID 60 (I): N 119.519 119.519 116.562 2.957 RESID 60 (I): HA 3.543 3.543 3.786 -0.243 RESID 60 (I): CA 63.906 63.906 63.533 0.373 RESID 60 (I): CB 39.416 39.416 39.066 0.350 RESID 60 (I): H 8.210 8.210 7.164 1.046 RESID 61 (F): N 116.030 116.030 117.540 -1.510 RESID 61 (F): HA 5.446 5.446 5.750 -0.304 RESID 61 (F): CA 55.821 55.821 55.858 -0.037 RESID 61 (F): CB 41.965 41.965 41.919 0.046 RESID 61 (F): H 8.530 8.530 8.793 -0.263 RESID 62 (Q): N 116.829 116.829 119.398 -2.569 RESID 62 (Q): HA 5.057 5.057 4.897 0.160 RESID 62 (Q): CA 53.989 53.989 53.551 0.438 RESID 62 (Q): CB 31.828 31.828 32.775 -0.947 RESID 62 (Q): H 8.737 8.737 8.941 -0.204 RESID 63 (W): N 125.623 125.623 125.559 0.064 RESID 63 (W): HA 5.207 5.207 5.035 0.172 RESID 63 (W): CA 56.531 56.531 57.858 -1.327 RESID 63 (W): CB 30.704 30.704 30.440 0.264 RESID 63 (W): H 9.464 9.464 8.790 0.674 RESID 64 (Q): N 127.029 127.029 125.257 1.772 RESID 64 (Q): HA 4.198 4.198 4.316 -0.118 RESID 64 (Q): CA 51.502 51.502 52.004 -0.502 RESID 64 (Q): CB 30.673 30.673 29.016 1.657 RESID 64 (Q): H 7.977 7.977 8.110 -0.133 RESID 65 (P): HA 4.680 4.680 3.307 1.373 RESID 65 (P): CA 61.655 61.655 62.759 -1.104 RESID 65 (P): CB 31.500 31.500 31.938 -0.438 N HA C CA CB H RESID 3 (I): -20.167 0.338 ----- -0.621 -0.366 0.235 RESID 4 (N): -2.196 0.944 ----- -0.483 1.949 0.255 RESID 5 (N): -2.535 0.664 ----- -1.577 0.898 0.323 RESID 6 (L): -2.563 -0.109 ----- 0.311 -0.752 -0.630 RESID 7 (K): 0.232 -0.118 ----- 1.342 1.377 0.603 RESID 8 (L): -4.467 0.118 ----- -0.026 0.169 0.121 RESID 9 (I): 0.213 0.228 ----- -2.459 -1.134 -0.462 RESID 10 (R): -0.014 0.069 ----- 0.708 -1.735 0.370 RESID 11 (E): -2.099 0.088 ----- 0.319 -0.102 0.707 RESID 12 (K): 1.763 0.191 ----- -0.213 -0.565 0.356 RESID 13 (K): 0.478 -0.028 ----- -0.937 -0.640 -0.034 RESID 14 (K): 0.555 0.057 ----- 0.038 -1.032 0.245 RESID 15 (I): -2.000 0.509 ----- -0.746 2.154 -0.449 RESID 16 (S): 2.766 -0.133 ----- -0.844 0.465 1.168 RESID 17 (Q): -1.423 -0.178 ----- 1.889 1.333 0.529 RESID 18 (S): -3.423 0.463 ----- 1.093 3.307 0.303 RESID 19 (E): 2.163 0.025 ----- -0.264 0.806 -0.207 RESID 20 (L): -2.296 0.191 ----- -0.167 -0.327 0.567 RESID 21 (A): -1.908 -0.212 ----- 0.219 -1.179 -0.211 RESID 22 (A): -4.570 0.269 ----- -0.123 -0.896 -0.472 RESID 23 (L): 0.526 0.348 ----- -0.187 0.158 -0.899 RESID 24 (L): -1.066 -0.149 ----- -0.545 1.231 -0.629 RESID 25 (E): -1.625 -0.102 ----- -0.209 -0.119 0.009 RESID 26 (V): -2.116 0.180 ----- -1.020 0.408 -0.040 RESID 27 (S): -2.793 0.113 ----- -1.894 -1.809 0.146 RESID 28 (R): -8.755 -0.177 ----- -0.809 -0.698 -0.691 RESID 29 (Q): 0.403 0.050 ----- 0.165 -0.082 -0.078 RESID 30 (T): 2.385 0.269 ----- 2.103 -1.985 0.443 RESID 31 (I): -3.666 0.054 ----- -2.415 -1.588 -0.405 RESID 32 (N): -0.984 -0.274 ----- 1.145 0.942 -0.512 RESID 33 (G): 15.724 ----- ----- 0.225 ----- 0.106 RESID 34 (I): -0.992 0.343 ----- 0.176 -0.033 0.318 RESID 35 (E): 2.668 0.146 ----- 0.641 -0.659 -0.025 RESID 36 (K): -3.529 0.463 ----- -3.435 -1.255 -0.514 RESID 37 (N): 5.272 0.022 ----- 1.883 -1.910 0.337 RESID 38 (K): -5.723 0.301 ----- -3.134 -0.015 0.340 RESID 39 (Y): 4.747 -0.213 ----- 0.550 0.778 -0.225 RESID 40 (N): 2.343 0.419 ----- -2.195 -0.482 0.300 RESID 41 (P): ----- -0.767 ----- 0.128 -0.615 ----- RESID 42 (S): 10.322 0.251 ----- -0.494 0.851 -0.255 RESID 43 (L): -4.895 -0.103 ----- -0.275 -0.693 0.595 RESID 44 (Q): -3.034 -0.347 ----- 0.950 0.375 0.216 RESID 45 (L): -0.277 -0.121 ----- -2.591 -0.654 0.192 RESID 46 (A): -1.965 0.156 ----- 0.462 1.771 -0.296 RESID 47 (L): -2.272 0.388 ----- -0.561 -0.458 -0.018 RESID 48 (K): 0.883 -0.109 ----- 0.189 0.021 0.048 RESID 49 (I): 0.015 -0.290 ----- 1.468 -0.299 0.321 RESID 50 (A): -2.610 0.017 ----- 0.335 -0.136 -0.409 RESID 51 (Y): -3.257 0.376 ----- -0.697 -0.166 -0.189 RESID 52 (Y): 1.993 0.249 ----- 1.952 -0.824 0.994 RESID 53 (L): -1.584 0.450 ----- -2.145 -1.900 0.074 RESID 54 (N): 8.769 0.129 ----- -0.090 0.621 0.510 RESID 55 (T): -0.607 0.203 ----- 0.372 4.030 0.010 RESID 56 (P): ----- 0.085 ----- 0.334 -0.561 ----- RESID 57 (L): 2.176 -0.038 ----- 0.925 -0.600 1.347 RESID 58 (E): 4.105 0.555 ----- -0.553 0.067 0.570 RESID 59 (D): -1.300 0.223 ----- -0.758 -0.907 0.141 RESID 60 (I): 2.957 -0.243 ----- 0.373 0.350 1.046 RESID 61 (F): -1.510 -0.304 ----- -0.037 0.046 -0.263 RESID 62 (Q): -2.569 0.160 ----- 0.438 -0.947 -0.204 RESID 63 (W): 0.064 0.172 ----- -1.327 0.264 0.674 RESID 64 (Q): 1.772 -0.118 ----- -0.502 1.657 -0.133 RESID 65 (P): ----- 1.373 ----- -1.104 -0.438 ----- DATA CS_STAT_INFO N RMS: 4.584 ppm Count: 61 Average Difference: 0.480 +/- 4.596 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 65 Average Difference: -0.129 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 64 Average Difference: 0.214 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 63 Average Difference: 0.029 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 61 Average Difference: -0.126 +/- 0.496 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.975 2.414 RESID 2 (I): HA 5.121 5.121 4.954 0.167 RESID 2 (I): CA 60.173 60.173 59.013 1.160 RESID 2 (I): CB 39.132 39.132 38.769 0.363 RESID 2 (I): H 9.112 9.112 7.908 1.204 RESID 3 (I): N 108.863 108.863 128.406 -19.543 RESID 3 (I): HA 4.433 4.433 4.096 0.337 RESID 3 (I): CA 60.154 60.154 60.969 -0.815 RESID 3 (I): CB 38.655 38.655 39.109 -0.454 RESID 3 (I): H 9.418 9.418 9.334 0.084 RESID 4 (N): N 123.919 123.919 126.180 -2.261 RESID 4 (N): HA 5.632 5.632 4.859 0.773 RESID 4 (N): CA 51.378 51.378 51.978 -0.600 RESID 4 (N): CB 41.037 41.037 38.998 2.039 RESID 4 (N): H 9.056 9.056 8.821 0.235 RESID 5 (N): N 120.944 120.944 125.219 -4.275 RESID 5 (N): HA 5.443 5.443 4.780 0.663 RESID 5 (N): CA 51.415 51.415 52.961 -1.546 RESID 5 (N): CB 39.813 39.813 38.262 1.551 RESID 5 (N): H 9.383 9.383 9.222 0.161 RESID 6 (L): N 120.594 120.594 123.349 -2.755 RESID 6 (L): HA 3.767 3.767 3.873 -0.106 RESID 6 (L): CA 59.699 59.699 58.743 0.956 RESID 6 (L): CB 40.805 40.805 41.630 -0.825 RESID 6 (L): H 8.531 8.531 8.897 -0.366 RESID 7 (K): N 118.212 118.212 118.691 -0.479 RESID 7 (K): HA 3.933 3.933 3.947 -0.014 RESID 7 (K): CA 60.263 60.263 59.458 0.805 RESID 7 (K): CB 32.303 32.303 31.384 0.919 RESID 7 (K): H 8.933 8.933 7.557 1.376 RESID 8 (L): N 116.414 116.414 120.663 -4.249 RESID 8 (L): HA 4.173 4.173 4.013 0.160 RESID 8 (L): CA 57.390 57.390 57.323 0.067 RESID 8 (L): CB 42.028 42.028 41.880 0.148 RESID 8 (L): H 7.667 7.667 7.556 0.111 RESID 9 (I): N 119.134 119.134 119.061 0.073 RESID 9 (I): HA 3.814 3.814 3.540 0.274 RESID 9 (I): CA 62.856 62.856 65.433 -2.577 RESID 9 (I): CB 36.462 36.462 37.524 -1.062 RESID 9 (I): H 8.226 8.226 8.786 -0.560 RESID 10 (R): N 120.162 120.162 120.238 -0.076 RESID 10 (R): HA 3.901 3.901 3.816 0.085 RESID 10 (R): CA 60.727 60.727 59.944 0.783 RESID 10 (R): CB 28.499 28.499 30.119 -1.620 RESID 10 (R): H 9.260 9.260 8.814 0.446 RESID 11 (E): N 115.948 115.948 118.133 -2.185 RESID 11 (E): HA 4.173 4.173 4.080 0.093 RESID 11 (E): CA 59.386 59.386 58.815 0.571 RESID 11 (E): CB 28.914 28.914 29.141 -0.227 RESID 11 (E): H 8.701 8.701 7.947 0.754 RESID 12 (K): N 122.900 122.900 118.724 4.176 RESID 12 (K): HA 4.222 4.222 4.045 0.177 RESID 12 (K): CA 59.416 59.416 59.122 0.294 RESID 12 (K): CB 31.998 31.998 32.573 -0.575 RESID 12 (K): H 8.254 8.254 8.078 0.176 RESID 13 (K): N 116.385 116.385 115.417 0.968 RESID 13 (K): HA 4.297 4.297 4.310 -0.013 RESID 13 (K): CA 55.031 55.031 56.080 -1.049 RESID 13 (K): CB 31.549 31.549 33.106 -1.557 RESID 13 (K): H 7.809 7.809 7.878 -0.069 RESID 14 (K): N 115.317 115.317 117.710 -2.393 RESID 14 (K): HA 3.982 3.982 3.942 0.040 RESID 14 (K): CA 56.888 56.888 56.560 0.328 RESID 14 (K): CB 28.286 28.286 29.725 -1.439 RESID 14 (K): H 8.069 8.069 7.944 0.125 RESID 15 (I): N 118.431 118.431 120.498 -2.067 RESID 15 (I): HA 4.623 4.623 4.209 0.414 RESID 15 (I): CA 59.199 59.199 60.165 -0.966 RESID 15 (I): CB 40.896 40.896 39.944 0.952 RESID 15 (I): H 7.569 7.569 8.197 -0.628 RESID 16 (S): N 125.034 125.034 120.661 4.373 RESID 16 (S): HA 4.585 4.585 4.496 0.089 RESID 16 (S): CA 57.004 57.004 57.263 -0.259 RESID 16 (S): CB 64.914 64.914 65.158 -0.244 RESID 16 (S): H 9.440 9.440 8.892 0.548 RESID 17 (Q): N 120.228 120.228 124.998 -4.770 RESID 17 (Q): HA 3.787 3.787 4.031 -0.244 RESID 17 (Q): CA 61.516 61.516 59.272 2.244 RESID 17 (Q): CB 29.051 29.051 28.582 0.469 RESID 17 (Q): H 9.527 9.527 8.945 0.582 RESID 18 (S): N 112.979 112.979 115.860 -2.881 RESID 18 (S): HA 4.531 4.531 4.006 0.525 RESID 18 (S): CA 62.872 62.872 61.782 1.090 RESID 18 (S): CB 65.338 65.338 62.619 2.719 RESID 18 (S): H 8.949 8.949 7.997 0.952 RESID 19 (E): N 124.147 124.147 121.758 2.389 RESID 19 (E): HA 4.107 4.107 4.140 -0.033 RESID 19 (E): CA 58.613 58.613 58.473 0.140 RESID 19 (E): CB 29.539 29.539 29.109 0.430 RESID 19 (E): H 8.331 8.331 8.200 0.131 RESID 20 (L): N 119.943 119.943 122.273 -2.330 RESID 20 (L): HA 4.154 4.154 3.930 0.224 RESID 20 (L): CA 57.574 57.574 57.723 -0.149 RESID 20 (L): CB 41.005 41.005 41.393 -0.388 RESID 20 (L): H 8.314 8.314 8.528 -0.214 RESID 21 (A): N 119.877 119.877 121.213 -1.336 RESID 21 (A): HA 3.724 3.724 3.935 -0.211 RESID 21 (A): CA 55.454 55.454 55.142 0.312 RESID 21 (A): CB 16.861 16.861 18.033 -1.172 RESID 21 (A): H 8.588 8.588 8.814 -0.226 RESID 22 (A): N 117.330 117.330 121.977 -4.647 RESID 22 (A): HA 4.264 4.264 3.975 0.289 RESID 22 (A): CA 54.609 54.609 54.733 -0.124 RESID 22 (A): CB 17.656 17.656 18.453 -0.797 RESID 22 (A): H 7.813 7.813 7.681 0.132 RESID 23 (L): N 118.586 118.586 118.496 0.090 RESID 23 (L): HA 3.961 3.961 3.596 0.365 RESID 23 (L): CA 57.100 57.100 57.242 -0.142 RESID 23 (L): CB 41.424 41.424 41.202 0.222 RESID 23 (L): H 7.538 7.538 8.321 -0.783 RESID 24 (L): N 114.488 114.488 115.608 -1.120 RESID 24 (L): HA 4.264 4.264 4.251 0.013 RESID 24 (L): CA 54.794 54.794 55.450 -0.656 RESID 24 (L): CB 43.433 43.433 41.592 1.841 RESID 24 (L): H 7.449 7.449 7.702 -0.253 RESID 25 (E): N 114.895 114.895 115.314 -0.419 RESID 25 (E): HA 3.966 3.966 4.021 -0.055 RESID 25 (E): CA 57.148 57.148 57.590 -0.442 RESID 25 (E): CB 26.993 26.993 27.029 -0.036 RESID 25 (E): H 8.029 8.029 7.528 0.501 RESID 26 (V): N 109.738 109.738 112.716 -2.978 RESID 26 (V): HA 4.890 4.890 4.727 0.163 RESID 26 (V): CA 58.281 58.281 59.547 -1.266 RESID 26 (V): CB 35.295 35.295 35.121 0.174 RESID 26 (V): H 7.989 7.989 8.049 -0.060 RESID 27 (S): N 114.381 114.381 116.652 -2.271 RESID 27 (S): HA 4.644 4.644 4.591 0.053 RESID 27 (S): CA 56.445 56.445 58.197 -1.752 RESID 27 (S): CB 62.251 62.251 64.064 -1.813 RESID 27 (S): H 8.618 8.618 8.416 0.202 RESID 28 (R): N 115.323 115.323 124.638 -9.315 RESID 28 (R): HA 3.748 3.748 3.961 -0.213 RESID 28 (R): CA 59.919 59.919 60.624 -0.706 RESID 28 (R): CB 29.050 29.050 29.755 -0.705 RESID 28 (R): H 8.242 8.242 8.907 -0.665 RESID 29 (Q): N 117.343 117.343 116.404 0.939 RESID 29 (Q): HA 4.174 4.174 4.066 0.108 RESID 29 (Q): CA 59.085 59.085 58.992 0.093 RESID 29 (Q): CB 27.568 27.568 27.543 0.025 RESID 29 (Q): H 8.827 8.827 8.878 -0.051 RESID 30 (T): N 119.996 119.996 117.119 2.877 RESID 30 (T): HA 4.434 4.434 4.300 0.134 RESID 30 (T): CA 67.621 67.621 65.874 1.747 RESID 30 (T): CB 66.513 66.513 68.428 -1.915 RESID 30 (T): H 8.132 8.132 7.748 0.384 RESID 31 (I): N 118.828 118.828 123.170 -4.342 RESID 31 (I): HA 3.786 3.786 3.758 0.028 RESID 31 (I): CA 61.029 61.029 63.206 -2.177 RESID 31 (I): CB 35.077 35.077 36.653 -1.576 RESID 31 (I): H 7.163 7.163 7.450 -0.287 RESID 32 (N): N 118.098 118.098 119.331 -1.233 RESID 32 (N): HA 4.355 4.355 4.372 -0.017 RESID 32 (N): CA 57.254 57.254 56.620 0.634 RESID 32 (N): CB 39.248 39.248 38.207 1.041 RESID 32 (N): H 8.656 8.656 9.233 -0.577 RESID 33 (G): N 124.952 124.952 108.506 16.446 RESID 33 (G): CA 47.140 47.140 46.914 0.226 RESID 33 (G): H 8.643 8.643 8.128 0.515 RESID 34 (I): N 122.233 122.233 122.775 -0.542 RESID 34 (I): HA 4.304 4.304 3.838 0.466 RESID 34 (I): CA 64.804 64.804 64.255 0.549 RESID 34 (I): CB 38.286 38.286 38.078 0.208 RESID 34 (I): H 8.203 8.203 7.074 1.129 RESID 35 (E): N 120.686 120.686 118.641 2.045 RESID 35 (E): HA 4.214 4.214 4.033 0.181 RESID 35 (E): CA 59.692 59.692 58.669 1.023 RESID 35 (E): CB 28.852 28.852 29.242 -0.390 RESID 35 (E): H 8.575 8.575 8.692 -0.117 RESID 36 (K): N 116.029 116.029 118.155 -2.126 RESID 36 (K): HA 4.521 4.521 4.034 0.487 RESID 36 (K): CA 55.507 55.507 58.284 -2.777 RESID 36 (K): CB 31.939 31.939 33.123 -1.184 RESID 36 (K): H 8.107 8.107 8.282 -0.175 RESID 37 (N): N 114.692 114.692 108.965 5.727 RESID 37 (N): HA 4.749 4.749 4.587 0.162 RESID 37 (N): CA 54.788 54.788 53.361 1.427 RESID 37 (N): CB 36.949 36.949 37.097 -0.148 RESID 37 (N): H 8.240 8.240 8.129 0.111 RESID 38 (K): N 115.098 115.098 120.958 -5.860 RESID 38 (K): HA 4.436 4.436 4.122 0.314 RESID 38 (K): CA 56.178 56.178 59.053 -2.874 RESID 38 (K): CB 33.236 33.236 33.359 -0.123 RESID 38 (K): H 8.727 8.727 8.515 0.212 RESID 39 (Y): N 117.011 117.011 112.261 4.750 RESID 39 (Y): HA 4.629 4.629 4.774 -0.145 RESID 39 (Y): CA 55.559 55.559 55.735 -0.176 RESID 39 (Y): CB 39.903 39.903 39.564 0.339 RESID 39 (Y): H 7.087 7.087 7.050 0.037 RESID 40 (N): N 123.595 123.595 120.291 3.304 RESID 40 (N): HA 5.253 5.253 4.794 0.459 RESID 40 (N): CA 49.772 49.772 50.834 -1.062 RESID 40 (N): CB 38.476 38.476 39.117 -0.641 RESID 40 (N): H 8.842 8.842 8.502 0.340 RESID 41 (P): HA 3.809 3.809 4.511 -0.702 RESID 41 (P): CA 62.529 62.529 62.436 0.093 RESID 41 (P): CB 31.561 31.561 32.280 -0.719 RESID 42 (S): N 125.580 125.580 115.624 9.956 RESID 42 (S): HA 4.581 4.581 4.305 0.276 RESID 42 (S): CA 57.380 57.380 58.094 -0.714 RESID 42 (S): CB 64.562 64.562 64.088 0.474 RESID 42 (S): H 8.033 8.033 8.165 -0.132 RESID 43 (L): N 120.759 120.759 122.573 -1.814 RESID 43 (L): HA 3.914 3.914 3.967 -0.053 RESID 43 (L): CA 58.345 58.345 58.405 -0.060 RESID 43 (L): CB 40.856 40.856 41.341 -0.485 RESID 43 (L): H 9.289 9.289 8.716 0.573 RESID 44 (Q): N 115.948 115.948 119.344 -3.396 RESID 44 (Q): HA 3.727 3.727 4.062 -0.335 RESID 44 (Q): CA 60.136 60.136 59.130 1.006 RESID 44 (Q): CB 28.250 28.250 28.392 -0.142 RESID 44 (Q): H 8.906 8.906 8.496 0.410 RESID 45 (L): N 119.419 119.419 120.206 -0.787 RESID 45 (L): HA 3.925 3.925 3.998 -0.073 RESID 45 (L): CA 54.604 54.604 57.508 -2.904 RESID 45 (L): CB 40.627 40.627 41.768 -1.141 RESID 45 (L): H 8.078 8.078 8.286 -0.208 RESID 46 (A): N 120.544 120.544 122.392 -1.848 RESID 46 (A): HA 4.048 4.048 4.042 0.006 RESID 46 (A): CA 55.744 55.744 55.385 0.359 RESID 46 (A): CB 19.733 19.733 18.123 1.610 RESID 46 (A): H 8.518 8.518 8.879 -0.361 RESID 47 (L): N 116.461 116.461 118.892 -2.431 RESID 47 (L): HA 4.215 4.215 3.900 0.315 RESID 47 (L): CA 57.501 57.501 58.123 -0.622 RESID 47 (L): CB 41.086 41.086 41.658 -0.572 RESID 47 (L): H 8.676 8.676 8.742 -0.066 RESID 48 (K): N 120.958 120.958 120.293 0.665 RESID 48 (K): HA 3.600 3.600 4.046 -0.446 RESID 48 (K): CA 59.929 59.929 60.047 -0.118 RESID 48 (K): CB 32.268 32.268 32.379 -0.111 RESID 48 (K): H 8.036 8.036 8.308 -0.272 RESID 49 (I): N 120.407 120.407 120.411 -0.004 RESID 49 (I): HA 3.599 3.599 3.831 -0.232 RESID 49 (I): CA 67.202 67.202 65.757 1.445 RESID 49 (I): CB 37.653 37.653 37.971 -0.318 RESID 49 (I): H 8.779 8.779 8.451 0.328 RESID 50 (A): N 120.480 120.480 123.438 -2.958 RESID 50 (A): HA 4.079 4.079 4.202 -0.123 RESID 50 (A): CA 55.623 55.623 55.018 0.605 RESID 50 (A): CB 18.005 18.005 18.478 -0.473 RESID 50 (A): H 8.173 8.173 8.401 -0.228 RESID 51 (Y): N 117.118 117.118 120.437 -3.319 RESID 51 (Y): HA 4.365 4.365 4.009 0.356 RESID 51 (Y): CA 61.433 61.433 62.013 -0.580 RESID 51 (Y): CB 38.223 38.223 38.401 -0.179 RESID 51 (Y): H 8.169 8.169 8.717 -0.548 RESID 52 (Y): N 118.548 118.548 115.746 2.802 RESID 52 (Y): HA 4.321 4.321 4.151 0.170 RESID 52 (Y): CA 62.969 62.969 61.488 1.481 RESID 52 (Y): CB 37.478 37.478 38.645 -1.167 RESID 52 (Y): H 9.062 9.062 8.200 0.862 RESID 53 (L): N 115.380 115.380 116.792 -1.412 RESID 53 (L): HA 4.537 4.537 4.102 0.435 RESID 53 (L): CA 54.144 54.144 56.280 -2.136 RESID 53 (L): CB 40.096 40.096 42.318 -2.222 RESID 53 (L): H 8.394 8.394 8.466 -0.072 RESID 54 (N): N 122.105 122.105 115.225 6.880 RESID 54 (N): HA 4.456 4.456 4.366 0.090 RESID 54 (N): CA 53.791 53.791 54.199 -0.408 RESID 54 (N): CB 37.758 37.758 37.579 0.179 RESID 54 (N): H 8.091 8.091 8.555 -0.464 RESID 55 (T): N 114.964 114.964 116.405 -1.441 RESID 55 (T): HA 4.947 4.947 4.761 0.186 RESID 55 (T): CA 60.062 60.062 60.681 -0.619 RESID 55 (T): CB 74.945 74.945 69.913 5.032 RESID 55 (T): H 8.248 8.248 7.600 0.648 RESID 56 (P): HA 4.610 4.610 4.486 0.124 RESID 56 (P): CA 62.842 62.842 62.725 0.117 RESID 56 (P): CB 31.946 31.946 32.441 -0.495 RESID 57 (L): N 127.597 127.597 126.071 1.526 RESID 57 (L): HA 4.071 4.071 4.102 -0.031 RESID 57 (L): CA 59.722 59.722 59.005 0.717 RESID 57 (L): CB 41.493 41.493 42.134 -0.641 RESID 57 (L): H 9.958 9.958 8.631 1.327 RESID 58 (E): N 123.260 123.260 118.720 4.540 RESID 58 (E): HA 4.886 4.886 4.364 0.522 RESID 58 (E): CA 58.517 58.517 59.081 -0.564 RESID 58 (E): CB 29.058 29.058 29.087 -0.029 RESID 58 (E): H 9.353 9.353 8.654 0.699 RESID 59 (D): N 117.681 117.681 116.857 0.824 RESID 59 (D): HA 4.654 4.654 4.422 0.232 RESID 59 (D): CA 55.623 55.623 56.443 -0.820 RESID 59 (D): CB 39.991 39.991 40.705 -0.714 RESID 59 (D): H 8.012 8.012 8.157 -0.145 RESID 60 (I): N 119.519 119.519 118.177 1.342 RESID 60 (I): HA 3.543 3.543 3.699 -0.156 RESID 60 (I): CA 63.906 63.906 64.141 -0.235 RESID 60 (I): CB 39.416 39.416 38.950 0.466 RESID 60 (I): H 8.210 8.210 7.721 0.489 RESID 61 (F): N 116.030 116.030 118.528 -2.498 RESID 61 (F): HA 5.446 5.446 5.630 -0.184 RESID 61 (F): CA 55.821 55.821 55.613 0.208 RESID 61 (F): CB 41.965 41.965 40.186 1.779 RESID 61 (F): H 8.530 8.530 8.771 -0.241 RESID 62 (Q): N 116.829 116.829 121.778 -4.949 RESID 62 (Q): HA 5.057 5.057 4.839 0.218 RESID 62 (Q): CA 53.989 53.989 53.777 0.212 RESID 62 (Q): CB 31.828 31.828 30.872 0.956 RESID 62 (Q): H 8.737 8.737 9.009 -0.272 RESID 63 (W): N 125.623 125.623 127.214 -1.591 RESID 63 (W): HA 5.207 5.207 4.915 0.292 RESID 63 (W): CA 56.531 56.531 57.084 -0.553 RESID 63 (W): CB 30.704 30.704 30.644 0.060 RESID 63 (W): H 9.464 9.464 8.846 0.618 RESID 64 (Q): N 127.029 127.029 125.316 1.713 RESID 64 (Q): HA 4.198 4.198 4.193 0.005 RESID 64 (Q): CA 51.502 51.502 51.761 -0.260 RESID 64 (Q): CB 30.673 30.673 28.653 2.020 RESID 64 (Q): H 7.977 7.977 8.510 -0.533 RESID 65 (P): HA 4.680 4.680 4.399 0.281 RESID 65 (P): CA 61.655 61.655 62.812 -1.157 RESID 65 (P): CB 31.500 31.500 31.996 -0.496 N HA C CA CB H RESID 3 (I): -19.543 0.337 ----- -0.815 -0.454 0.084 RESID 4 (N): -2.261 0.773 ----- -0.600 2.039 0.235 RESID 5 (N): -4.275 0.663 ----- -1.546 1.551 0.161 RESID 6 (L): -2.755 -0.106 ----- 0.956 -0.825 -0.366 RESID 7 (K): -0.479 -0.014 ----- 0.805 0.919 1.376 RESID 8 (L): -4.249 0.160 ----- 0.067 0.148 0.111 RESID 9 (I): 0.073 0.274 ----- -2.577 -1.062 -0.560 RESID 10 (R): -0.076 0.085 ----- 0.783 -1.620 0.446 RESID 11 (E): -2.185 0.093 ----- 0.571 -0.227 0.754 RESID 12 (K): 4.176 0.177 ----- 0.294 -0.575 0.176 RESID 13 (K): 0.968 -0.013 ----- -1.049 -1.557 -0.069 RESID 14 (K): -2.393 0.040 ----- 0.328 -1.439 0.125 RESID 15 (I): -2.067 0.414 ----- -0.966 0.952 -0.628 RESID 16 (S): 4.373 0.089 ----- -0.259 -0.244 0.548 RESID 17 (Q): -4.770 -0.244 ----- 2.244 0.469 0.582 RESID 18 (S): -2.881 0.525 ----- 1.090 2.719 0.952 RESID 19 (E): 2.389 -0.033 ----- 0.140 0.430 0.131 RESID 20 (L): -2.330 0.224 ----- -0.149 -0.388 -0.214 RESID 21 (A): -1.336 -0.211 ----- 0.312 -1.172 -0.226 RESID 22 (A): -4.647 0.289 ----- -0.124 -0.797 0.132 RESID 23 (L): 0.090 0.365 ----- -0.142 0.222 -0.783 RESID 24 (L): -1.120 0.013 ----- -0.656 1.841 -0.253 RESID 25 (E): -0.419 -0.055 ----- -0.442 -0.036 0.501 RESID 26 (V): -2.978 0.163 ----- -1.266 0.174 -0.060 RESID 27 (S): -2.271 0.053 ----- -1.752 -1.813 0.202 RESID 28 (R): -9.315 -0.213 ----- -0.706 -0.705 -0.665 RESID 29 (Q): 0.939 0.108 ----- 0.093 0.025 -0.051 RESID 30 (T): 2.877 0.134 ----- 1.747 -1.915 0.384 RESID 31 (I): -4.342 0.028 ----- -2.177 -1.576 -0.287 RESID 32 (N): -1.233 -0.017 ----- 0.634 1.041 -0.577 RESID 33 (G): 16.446 ----- ----- 0.226 ----- 0.515 RESID 34 (I): -0.542 0.466 ----- 0.549 0.208 1.129 RESID 35 (E): 2.045 0.181 ----- 1.023 -0.390 -0.117 RESID 36 (K): -2.126 0.487 ----- -2.777 -1.184 -0.175 RESID 37 (N): 5.727 0.162 ----- 1.427 -0.148 0.111 RESID 38 (K): -5.860 0.314 ----- -2.874 -0.123 0.212 RESID 39 (Y): 4.750 -0.145 ----- -0.176 0.339 0.037 RESID 40 (N): 3.304 0.459 ----- -1.062 -0.641 0.340 RESID 41 (P): ----- -0.702 ----- 0.093 -0.719 ----- RESID 42 (S): 9.956 0.276 ----- -0.714 0.474 -0.132 RESID 43 (L): -1.814 -0.053 ----- -0.060 -0.485 0.573 RESID 44 (Q): -3.396 -0.335 ----- 1.006 -0.142 0.410 RESID 45 (L): -0.787 -0.073 ----- -2.904 -1.141 -0.208 RESID 46 (A): -1.848 0.006 ----- 0.359 1.610 -0.361 RESID 47 (L): -2.431 0.315 ----- -0.622 -0.572 -0.066 RESID 48 (K): 0.665 -0.446 ----- -0.118 -0.111 -0.272 RESID 49 (I): -0.004 -0.232 ----- 1.445 -0.318 0.328 RESID 50 (A): -2.958 -0.123 ----- 0.605 -0.473 -0.228 RESID 51 (Y): -3.319 0.356 ----- -0.580 -0.179 -0.548 RESID 52 (Y): 2.802 0.170 ----- 1.481 -1.167 0.862 RESID 53 (L): -1.412 0.435 ----- -2.136 -2.222 -0.072 RESID 54 (N): 6.880 0.090 ----- -0.408 0.179 -0.464 RESID 55 (T): -1.441 0.186 ----- -0.619 5.032 0.648 RESID 56 (P): ----- 0.124 ----- 0.117 -0.495 ----- RESID 57 (L): 1.526 -0.031 ----- 0.717 -0.641 1.327 RESID 58 (E): 4.540 0.522 ----- -0.564 -0.029 0.699 RESID 59 (D): 0.824 0.232 ----- -0.820 -0.714 -0.145 RESID 60 (I): 1.342 -0.156 ----- -0.235 0.466 0.489 RESID 61 (F): -2.498 -0.184 ----- 0.208 1.779 -0.241 RESID 62 (Q): -4.949 0.218 ----- 0.212 0.956 -0.272 RESID 63 (W): -1.591 0.292 ----- -0.553 0.060 0.618 RESID 64 (Q): 1.713 0.005 ----- -0.260 2.020 -0.533 RESID 65 (P): ----- 0.281 ----- -1.157 -0.496 ----- DATA CS_STAT_INFO N RMS: 4.672 ppm Count: 61 Average Difference: 0.559 +/- 4.677 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 65 Average Difference: -0.120 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 64 Average Difference: 0.206 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 63 Average Difference: 0.044 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 61 Average Difference: -0.128 +/- 0.507 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 121.366 2.023 RESID 2 (I): HA 5.121 5.121 5.135 -0.014 RESID 2 (I): CA 60.173 60.173 59.623 0.549 RESID 2 (I): CB 39.132 39.132 39.251 -0.119 RESID 2 (I): H 9.112 9.112 7.764 1.348 RESID 3 (I): N 108.863 108.863 127.921 -19.058 RESID 3 (I): HA 4.433 4.433 4.272 0.161 RESID 3 (I): CA 60.154 60.154 60.172 -0.018 RESID 3 (I): CB 38.655 38.655 40.243 -1.588 RESID 3 (I): H 9.418 9.418 9.362 0.056 RESID 4 (N): N 123.919 123.919 125.776 -1.857 RESID 4 (N): HA 5.632 5.632 4.895 0.737 RESID 4 (N): CA 51.378 51.378 52.174 -0.796 RESID 4 (N): CB 41.037 41.037 39.041 1.996 RESID 4 (N): H 9.056 9.056 8.893 0.163 RESID 5 (N): N 120.944 120.944 124.260 -3.316 RESID 5 (N): HA 5.443 5.443 4.809 0.634 RESID 5 (N): CA 51.415 51.415 52.308 -0.893 RESID 5 (N): CB 39.813 39.813 38.511 1.302 RESID 5 (N): H 9.383 9.383 9.184 0.199 RESID 6 (L): N 120.594 120.594 123.164 -2.570 RESID 6 (L): HA 3.767 3.767 3.837 -0.070 RESID 6 (L): CA 59.699 59.699 59.153 0.546 RESID 6 (L): CB 40.805 40.805 41.552 -0.747 RESID 6 (L): H 8.531 8.531 9.182 -0.651 RESID 7 (K): N 118.212 118.212 118.301 -0.089 RESID 7 (K): HA 3.933 3.933 3.985 -0.052 RESID 7 (K): CA 60.263 60.263 59.203 1.060 RESID 7 (K): CB 32.303 32.303 30.855 1.448 RESID 7 (K): H 8.933 8.933 8.311 0.622 RESID 8 (L): N 116.414 116.414 120.811 -4.397 RESID 8 (L): HA 4.173 4.173 4.050 0.123 RESID 8 (L): CA 57.390 57.390 57.360 0.030 RESID 8 (L): CB 42.028 42.028 41.901 0.126 RESID 8 (L): H 7.667 7.667 7.538 0.129 RESID 9 (I): N 119.134 119.134 118.785 0.349 RESID 9 (I): HA 3.814 3.814 3.558 0.256 RESID 9 (I): CA 62.856 62.856 65.202 -2.346 RESID 9 (I): CB 36.462 36.462 37.581 -1.119 RESID 9 (I): H 8.226 8.226 8.623 -0.397 RESID 10 (R): N 120.162 120.162 120.217 -0.055 RESID 10 (R): HA 3.901 3.901 3.875 0.026 RESID 10 (R): CA 60.727 60.727 60.028 0.699 RESID 10 (R): CB 28.499 28.499 30.093 -1.594 RESID 10 (R): H 9.260 9.260 8.810 0.450 RESID 11 (E): N 115.948 115.948 117.902 -1.954 RESID 11 (E): HA 4.173 4.173 4.143 0.030 RESID 11 (E): CA 59.386 59.386 59.135 0.251 RESID 11 (E): CB 28.914 28.914 28.897 0.017 RESID 11 (E): H 8.701 8.701 7.939 0.762 RESID 12 (K): N 122.900 122.900 120.033 2.867 RESID 12 (K): HA 4.222 4.222 4.095 0.127 RESID 12 (K): CA 59.416 59.416 58.992 0.424 RESID 12 (K): CB 31.998 31.998 32.436 -0.438 RESID 12 (K): H 8.254 8.254 7.384 0.870 RESID 13 (K): N 116.385 116.385 114.858 1.527 RESID 13 (K): HA 4.297 4.297 4.398 -0.101 RESID 13 (K): CA 55.031 55.031 55.778 -0.747 RESID 13 (K): CB 31.549 31.549 33.302 -1.753 RESID 13 (K): H 7.809 7.809 7.606 0.203 RESID 14 (K): N 115.317 115.317 117.531 -2.214 RESID 14 (K): HA 3.982 3.982 3.944 0.038 RESID 14 (K): CA 56.888 56.888 56.859 0.029 RESID 14 (K): CB 28.286 28.286 29.811 -1.525 RESID 14 (K): H 8.069 8.069 7.961 0.108 RESID 15 (I): N 118.431 118.431 120.097 -1.666 RESID 15 (I): HA 4.623 4.623 4.053 0.570 RESID 15 (I): CA 59.199 59.199 59.885 -0.686 RESID 15 (I): CB 40.896 40.896 38.242 2.654 RESID 15 (I): H 7.569 7.569 7.986 -0.417 RESID 16 (S): N 125.034 125.034 122.584 2.450 RESID 16 (S): HA 4.585 4.585 4.535 0.050 RESID 16 (S): CA 57.004 57.004 57.681 -0.677 RESID 16 (S): CB 64.914 64.914 64.290 0.624 RESID 16 (S): H 9.440 9.440 8.359 1.081 RESID 17 (Q): N 120.228 120.228 123.656 -3.428 RESID 17 (Q): HA 3.787 3.787 3.986 -0.199 RESID 17 (Q): CA 61.516 61.516 60.058 1.458 RESID 17 (Q): CB 29.051 29.051 28.555 0.496 RESID 17 (Q): H 9.527 9.527 9.032 0.495 RESID 18 (S): N 112.979 112.979 115.380 -2.401 RESID 18 (S): HA 4.531 4.531 4.098 0.432 RESID 18 (S): CA 62.872 62.872 61.428 1.444 RESID 18 (S): CB 65.338 65.338 62.495 2.843 RESID 18 (S): H 8.949 8.949 8.625 0.324 RESID 19 (E): N 124.147 124.147 122.424 1.723 RESID 19 (E): HA 4.107 4.107 4.144 -0.037 RESID 19 (E): CA 58.613 58.613 59.318 -0.705 RESID 19 (E): CB 29.539 29.539 29.274 0.265 RESID 19 (E): H 8.331 8.331 7.998 0.333 RESID 20 (L): N 119.943 119.943 121.029 -1.086 RESID 20 (L): HA 4.154 4.154 3.976 0.178 RESID 20 (L): CA 57.574 57.574 57.977 -0.403 RESID 20 (L): CB 41.005 41.005 41.493 -0.488 RESID 20 (L): H 8.314 8.314 8.691 -0.377 RESID 21 (A): N 119.877 119.877 121.770 -1.893 RESID 21 (A): HA 3.724 3.724 3.942 -0.218 RESID 21 (A): CA 55.454 55.454 55.257 0.197 RESID 21 (A): CB 16.861 16.861 18.031 -1.170 RESID 21 (A): H 8.588 8.588 9.038 -0.450 RESID 22 (A): N 117.330 117.330 122.197 -4.867 RESID 22 (A): HA 4.264 4.264 3.973 0.291 RESID 22 (A): CA 54.609 54.609 54.791 -0.182 RESID 22 (A): CB 17.656 17.656 18.484 -0.828 RESID 22 (A): H 7.813 7.813 8.279 -0.466 RESID 23 (L): N 118.586 118.586 118.604 -0.018 RESID 23 (L): HA 3.961 3.961 3.539 0.422 RESID 23 (L): CA 57.100 57.100 57.040 0.060 RESID 23 (L): CB 41.424 41.424 41.570 -0.146 RESID 23 (L): H 7.538 7.538 8.351 -0.813 RESID 24 (L): N 114.488 114.488 114.864 -0.376 RESID 24 (L): HA 4.264 4.264 4.122 0.142 RESID 24 (L): CA 54.794 54.794 55.200 -0.406 RESID 24 (L): CB 43.433 43.433 41.669 1.764 RESID 24 (L): H 7.449 7.449 7.951 -0.502 RESID 25 (E): N 114.895 114.895 115.205 -0.310 RESID 25 (E): HA 3.966 3.966 4.005 -0.039 RESID 25 (E): CA 57.148 57.148 57.259 -0.111 RESID 25 (E): CB 26.993 26.993 27.508 -0.515 RESID 25 (E): H 8.029 8.029 7.444 0.585 RESID 26 (V): N 109.738 109.738 112.269 -2.531 RESID 26 (V): HA 4.890 4.890 4.763 0.127 RESID 26 (V): CA 58.281 58.281 59.122 -0.841 RESID 26 (V): CB 35.295 35.295 35.173 0.121 RESID 26 (V): H 7.989 7.989 8.071 -0.082 RESID 27 (S): N 114.381 114.381 115.886 -1.505 RESID 27 (S): HA 4.644 4.644 4.657 -0.013 RESID 27 (S): CA 56.445 56.445 57.458 -1.012 RESID 27 (S): CB 62.251 62.251 64.229 -1.978 RESID 27 (S): H 8.618 8.618 8.297 0.321 RESID 28 (R): N 115.323 115.323 123.370 -8.047 RESID 28 (R): HA 3.748 3.748 3.975 -0.227 RESID 28 (R): CA 59.919 59.919 60.664 -0.745 RESID 28 (R): CB 29.050 29.050 29.807 -0.757 RESID 28 (R): H 8.242 8.242 8.945 -0.703 RESID 29 (Q): N 117.343 117.343 117.394 -0.051 RESID 29 (Q): HA 4.174 4.174 4.137 0.037 RESID 29 (Q): CA 59.085 59.085 59.203 -0.118 RESID 29 (Q): CB 27.568 27.568 27.591 -0.023 RESID 29 (Q): H 8.827 8.827 8.859 -0.032 RESID 30 (T): N 119.996 119.996 117.755 2.241 RESID 30 (T): HA 4.434 4.434 4.329 0.105 RESID 30 (T): CA 67.621 67.621 66.029 1.591 RESID 30 (T): CB 66.513 66.513 68.447 -1.934 RESID 30 (T): H 8.132 8.132 7.407 0.725 RESID 31 (I): N 118.828 118.828 122.531 -3.703 RESID 31 (I): HA 3.786 3.786 3.742 0.044 RESID 31 (I): CA 61.029 61.029 63.596 -2.567 RESID 31 (I): CB 35.077 35.077 36.506 -1.429 RESID 31 (I): H 7.163 7.163 7.602 -0.439 RESID 32 (N): N 118.098 118.098 118.792 -0.694 RESID 32 (N): HA 4.355 4.355 4.397 -0.042 RESID 32 (N): CA 57.254 57.254 57.158 0.096 RESID 32 (N): CB 39.248 39.248 38.540 0.708 RESID 32 (N): H 8.656 8.656 8.993 -0.337 RESID 33 (G): N 124.952 124.952 108.463 16.489 RESID 33 (G): CA 47.140 47.140 46.973 0.167 RESID 33 (G): H 8.643 8.643 8.590 0.053 RESID 34 (I): N 122.233 122.233 122.834 -0.601 RESID 34 (I): HA 4.304 4.304 3.581 0.723 RESID 34 (I): CA 64.804 64.804 64.441 0.363 RESID 34 (I): CB 38.286 38.286 37.998 0.288 RESID 34 (I): H 8.203 8.203 7.231 0.972 RESID 35 (E): N 120.686 120.686 118.479 2.207 RESID 35 (E): HA 4.214 4.214 3.914 0.300 RESID 35 (E): CA 59.692 59.692 59.190 0.502 RESID 35 (E): CB 28.852 28.852 29.407 -0.555 RESID 35 (E): H 8.575 8.575 8.312 0.263 RESID 36 (K): N 116.029 116.029 116.909 -0.880 RESID 36 (K): HA 4.521 4.521 4.130 0.391 RESID 36 (K): CA 55.507 55.507 57.997 -2.490 RESID 36 (K): CB 31.939 31.939 33.482 -1.543 RESID 36 (K): H 8.107 8.107 7.682 0.425 RESID 37 (N): N 114.692 114.692 109.332 5.360 RESID 37 (N): HA 4.749 4.749 4.643 0.106 RESID 37 (N): CA 54.788 54.788 53.234 1.554 RESID 37 (N): CB 36.949 36.949 37.784 -0.835 RESID 37 (N): H 8.240 8.240 8.014 0.226 RESID 38 (K): N 115.098 115.098 121.076 -5.978 RESID 38 (K): HA 4.436 4.436 4.138 0.298 RESID 38 (K): CA 56.178 56.178 58.940 -2.761 RESID 38 (K): CB 33.236 33.236 33.374 -0.138 RESID 38 (K): H 8.727 8.727 8.523 0.204 RESID 39 (Y): N 117.011 117.011 112.098 4.913 RESID 39 (Y): HA 4.629 4.629 4.764 -0.135 RESID 39 (Y): CA 55.559 55.559 55.917 -0.359 RESID 39 (Y): CB 39.903 39.903 39.262 0.641 RESID 39 (Y): H 7.087 7.087 7.088 -0.001 RESID 40 (N): N 123.595 123.595 120.508 3.087 RESID 40 (N): HA 5.253 5.253 4.842 0.411 RESID 40 (N): CA 49.772 49.772 51.148 -1.376 RESID 40 (N): CB 38.476 38.476 39.112 -0.636 RESID 40 (N): H 8.842 8.842 8.526 0.316 RESID 41 (P): HA 3.809 3.809 4.560 -0.751 RESID 41 (P): CA 62.529 62.529 62.634 -0.105 RESID 41 (P): CB 31.561 31.561 32.195 -0.634 RESID 42 (S): N 125.580 125.580 116.548 9.032 RESID 42 (S): HA 4.581 4.581 4.320 0.261 RESID 42 (S): CA 57.380 57.380 57.867 -0.487 RESID 42 (S): CB 64.562 64.562 64.254 0.308 RESID 42 (S): H 8.033 8.033 8.140 -0.107 RESID 43 (L): N 120.759 120.759 123.461 -2.702 RESID 43 (L): HA 3.914 3.914 4.030 -0.116 RESID 43 (L): CA 58.345 58.345 58.393 -0.048 RESID 43 (L): CB 40.856 40.856 41.282 -0.426 RESID 43 (L): H 9.289 9.289 8.752 0.537 RESID 44 (Q): N 115.948 115.948 117.806 -1.858 RESID 44 (Q): HA 3.727 3.727 4.080 -0.353 RESID 44 (Q): CA 60.136 60.136 59.291 0.845 RESID 44 (Q): CB 28.250 28.250 28.185 0.065 RESID 44 (Q): H 8.906 8.906 8.693 0.213 RESID 45 (L): N 119.419 119.419 120.254 -0.835 RESID 45 (L): HA 3.925 3.925 4.008 -0.083 RESID 45 (L): CA 54.604 54.604 57.433 -2.829 RESID 45 (L): CB 40.627 40.627 41.666 -1.039 RESID 45 (L): H 8.078 8.078 7.737 0.341 RESID 46 (A): N 120.544 120.544 122.321 -1.777 RESID 46 (A): HA 4.048 4.048 3.894 0.154 RESID 46 (A): CA 55.744 55.744 55.261 0.483 RESID 46 (A): CB 19.733 19.733 18.005 1.728 RESID 46 (A): H 8.518 8.518 8.781 -0.263 RESID 47 (L): N 116.461 116.461 118.730 -2.269 RESID 47 (L): HA 4.215 4.215 3.876 0.339 RESID 47 (L): CA 57.501 57.501 58.038 -0.537 RESID 47 (L): CB 41.086 41.086 41.618 -0.532 RESID 47 (L): H 8.676 8.676 8.491 0.185 RESID 48 (K): N 120.958 120.958 120.197 0.761 RESID 48 (K): HA 3.600 3.600 4.066 -0.466 RESID 48 (K): CA 59.929 59.929 60.030 -0.101 RESID 48 (K): CB 32.268 32.268 32.427 -0.159 RESID 48 (K): H 8.036 8.036 8.115 -0.079 RESID 49 (I): N 120.407 120.407 120.396 0.011 RESID 49 (I): HA 3.599 3.599 3.845 -0.246 RESID 49 (I): CA 67.202 67.202 65.789 1.413 RESID 49 (I): CB 37.653 37.653 37.946 -0.293 RESID 49 (I): H 8.779 8.779 8.408 0.371 RESID 50 (A): N 120.480 120.480 123.827 -3.347 RESID 50 (A): HA 4.079 4.079 4.147 -0.068 RESID 50 (A): CA 55.623 55.623 55.178 0.445 RESID 50 (A): CB 18.005 18.005 18.410 -0.405 RESID 50 (A): H 8.173 8.173 8.381 -0.208 RESID 51 (Y): N 117.118 117.118 120.262 -3.144 RESID 51 (Y): HA 4.365 4.365 3.997 0.368 RESID 51 (Y): CA 61.433 61.433 61.943 -0.510 RESID 51 (Y): CB 38.223 38.223 38.363 -0.140 RESID 51 (Y): H 8.169 8.169 8.445 -0.276 RESID 52 (Y): N 118.548 118.548 116.338 2.210 RESID 52 (Y): HA 4.321 4.321 4.018 0.303 RESID 52 (Y): CA 62.969 62.969 61.800 1.169 RESID 52 (Y): CB 37.478 37.478 38.507 -1.029 RESID 52 (Y): H 9.062 9.062 8.231 0.831 RESID 53 (L): N 115.380 115.380 116.554 -1.174 RESID 53 (L): HA 4.537 4.537 4.052 0.485 RESID 53 (L): CA 54.144 54.144 56.705 -2.561 RESID 53 (L): CB 40.096 40.096 42.365 -2.269 RESID 53 (L): H 8.394 8.394 8.635 -0.241 RESID 54 (N): N 122.105 122.105 115.289 6.816 RESID 54 (N): HA 4.456 4.456 4.414 0.042 RESID 54 (N): CA 53.791 53.791 54.012 -0.221 RESID 54 (N): CB 37.758 37.758 37.337 0.421 RESID 54 (N): H 8.091 8.091 8.292 -0.201 RESID 55 (T): N 114.964 114.964 114.843 0.121 RESID 55 (T): HA 4.947 4.947 4.843 0.104 RESID 55 (T): CA 60.062 60.062 60.310 -0.248 RESID 55 (T): CB 74.945 74.945 71.305 3.640 RESID 55 (T): H 8.248 8.248 8.162 0.086 RESID 56 (P): HA 4.610 4.610 4.634 -0.024 RESID 56 (P): CA 62.842 62.842 62.828 0.014 RESID 56 (P): CB 31.946 31.946 32.540 -0.594 RESID 57 (L): N 127.597 127.597 125.444 2.153 RESID 57 (L): HA 4.071 4.071 4.067 0.004 RESID 57 (L): CA 59.722 59.722 58.659 1.063 RESID 57 (L): CB 41.493 41.493 42.085 -0.592 RESID 57 (L): H 9.958 9.958 8.675 1.283 RESID 58 (E): N 123.260 123.260 118.240 5.020 RESID 58 (E): HA 4.886 4.886 4.287 0.599 RESID 58 (E): CA 58.517 58.517 59.178 -0.661 RESID 58 (E): CB 29.058 29.058 29.113 -0.054 RESID 58 (E): H 9.353 9.353 8.706 0.647 RESID 59 (D): N 117.681 117.681 118.631 -0.950 RESID 59 (D): HA 4.654 4.654 4.478 0.176 RESID 59 (D): CA 55.623 55.623 56.526 -0.903 RESID 59 (D): CB 39.991 39.991 40.946 -0.955 RESID 59 (D): H 8.012 8.012 8.295 -0.283 RESID 60 (I): N 119.519 119.519 116.482 3.037 RESID 60 (I): HA 3.543 3.543 3.779 -0.236 RESID 60 (I): CA 63.906 63.906 63.858 0.048 RESID 60 (I): CB 39.416 39.416 38.911 0.505 RESID 60 (I): H 8.210 8.210 7.126 1.084 RESID 61 (F): N 116.030 116.030 118.435 -2.405 RESID 61 (F): HA 5.446 5.446 5.479 -0.033 RESID 61 (F): CA 55.821 55.821 56.018 -0.197 RESID 61 (F): CB 41.965 41.965 39.797 2.168 RESID 61 (F): H 8.530 8.530 8.705 -0.175 RESID 62 (Q): N 116.829 116.829 121.463 -4.634 RESID 62 (Q): HA 5.057 5.057 4.890 0.167 RESID 62 (Q): CA 53.989 53.989 53.796 0.193 RESID 62 (Q): CB 31.828 31.828 31.400 0.428 RESID 62 (Q): H 8.737 8.737 9.239 -0.502 RESID 63 (W): N 125.623 125.623 126.309 -0.686 RESID 63 (W): HA 5.207 5.207 5.439 -0.232 RESID 63 (W): CA 56.531 56.531 55.914 0.617 RESID 63 (W): CB 30.704 30.704 31.217 -0.513 RESID 63 (W): H 9.464 9.464 8.785 0.679 RESID 64 (Q): N 127.029 127.029 124.003 3.026 RESID 64 (Q): HA 4.198 4.198 4.123 0.075 RESID 64 (Q): CA 51.502 51.502 51.887 -0.385 RESID 64 (Q): CB 30.673 30.673 29.401 1.272 RESID 64 (Q): H 7.977 7.977 8.888 -0.911 RESID 65 (P): HA 4.680 4.680 4.416 0.264 RESID 65 (P): CA 61.655 61.655 64.399 -2.744 RESID 65 (P): CB 31.500 31.500 32.151 -0.651 N HA C CA CB H RESID 3 (I): -19.058 0.161 ----- -0.018 -1.588 0.056 RESID 4 (N): -1.857 0.737 ----- -0.796 1.996 0.163 RESID 5 (N): -3.316 0.634 ----- -0.893 1.302 0.199 RESID 6 (L): -2.570 -0.070 ----- 0.546 -0.747 -0.651 RESID 7 (K): -0.089 -0.052 ----- 1.060 1.448 0.622 RESID 8 (L): -4.397 0.123 ----- 0.030 0.126 0.129 RESID 9 (I): 0.349 0.256 ----- -2.346 -1.119 -0.397 RESID 10 (R): -0.055 0.026 ----- 0.699 -1.594 0.450 RESID 11 (E): -1.954 0.030 ----- 0.251 0.017 0.762 RESID 12 (K): 2.867 0.127 ----- 0.424 -0.438 0.870 RESID 13 (K): 1.527 -0.101 ----- -0.747 -1.753 0.203 RESID 14 (K): -2.214 0.038 ----- 0.029 -1.525 0.108 RESID 15 (I): -1.666 0.570 ----- -0.686 2.654 -0.417 RESID 16 (S): 2.450 0.050 ----- -0.677 0.624 1.081 RESID 17 (Q): -3.428 -0.199 ----- 1.458 0.496 0.495 RESID 18 (S): -2.401 0.432 ----- 1.444 2.843 0.324 RESID 19 (E): 1.723 -0.037 ----- -0.705 0.265 0.333 RESID 20 (L): -1.086 0.178 ----- -0.403 -0.488 -0.377 RESID 21 (A): -1.893 -0.218 ----- 0.197 -1.170 -0.450 RESID 22 (A): -4.867 0.291 ----- -0.182 -0.828 -0.466 RESID 23 (L): -0.018 0.422 ----- 0.060 -0.146 -0.813 RESID 24 (L): -0.376 0.142 ----- -0.406 1.764 -0.502 RESID 25 (E): -0.310 -0.039 ----- -0.111 -0.515 0.585 RESID 26 (V): -2.531 0.127 ----- -0.841 0.121 -0.082 RESID 27 (S): -1.505 -0.013 ----- -1.012 -1.978 0.321 RESID 28 (R): -8.047 -0.227 ----- -0.745 -0.757 -0.703 RESID 29 (Q): -0.051 0.037 ----- -0.118 -0.023 -0.032 RESID 30 (T): 2.241 0.105 ----- 1.591 -1.934 0.725 RESID 31 (I): -3.703 0.044 ----- -2.567 -1.429 -0.439 RESID 32 (N): -0.694 -0.042 ----- 0.096 0.708 -0.337 RESID 33 (G): 16.489 ----- ----- 0.167 ----- 0.053 RESID 34 (I): -0.601 0.723 ----- 0.363 0.288 0.972 RESID 35 (E): 2.207 0.300 ----- 0.502 -0.555 0.263 RESID 36 (K): -0.880 0.391 ----- -2.490 -1.543 0.425 RESID 37 (N): 5.360 0.106 ----- 1.554 -0.835 0.226 RESID 38 (K): -5.978 0.298 ----- -2.761 -0.138 0.204 RESID 39 (Y): 4.913 -0.135 ----- -0.359 0.641 -0.001 RESID 40 (N): 3.087 0.411 ----- -1.376 -0.636 0.316 RESID 41 (P): ----- -0.751 ----- -0.105 -0.634 ----- RESID 42 (S): 9.032 0.261 ----- -0.487 0.308 -0.107 RESID 43 (L): -2.702 -0.116 ----- -0.048 -0.426 0.537 RESID 44 (Q): -1.858 -0.353 ----- 0.845 0.065 0.213 RESID 45 (L): -0.835 -0.083 ----- -2.829 -1.039 0.341 RESID 46 (A): -1.777 0.154 ----- 0.483 1.728 -0.263 RESID 47 (L): -2.269 0.339 ----- -0.537 -0.532 0.185 RESID 48 (K): 0.761 -0.466 ----- -0.101 -0.159 -0.079 RESID 49 (I): 0.011 -0.246 ----- 1.413 -0.293 0.371 RESID 50 (A): -3.347 -0.068 ----- 0.445 -0.405 -0.208 RESID 51 (Y): -3.144 0.368 ----- -0.510 -0.140 -0.276 RESID 52 (Y): 2.210 0.303 ----- 1.169 -1.029 0.831 RESID 53 (L): -1.174 0.485 ----- -2.561 -2.269 -0.241 RESID 54 (N): 6.816 0.042 ----- -0.221 0.421 -0.201 RESID 55 (T): 0.121 0.104 ----- -0.248 3.640 0.086 RESID 56 (P): ----- -0.024 ----- 0.014 -0.594 ----- RESID 57 (L): 2.153 0.004 ----- 1.063 -0.592 1.283 RESID 58 (E): 5.020 0.599 ----- -0.661 -0.054 0.647 RESID 59 (D): -0.950 0.176 ----- -0.903 -0.955 -0.283 RESID 60 (I): 3.037 -0.236 ----- 0.048 0.505 1.084 RESID 61 (F): -2.405 -0.033 ----- -0.197 2.168 -0.175 RESID 62 (Q): -4.634 0.167 ----- 0.193 0.428 -0.502 RESID 63 (W): -0.686 -0.232 ----- 0.617 -0.513 0.679 RESID 64 (Q): 3.026 0.075 ----- -0.385 1.272 -0.911 RESID 65 (P): ----- 0.264 ----- -2.744 -0.651 ----- DATA CS_STAT_INFO N RMS: 4.447 ppm Count: 61 Average Difference: 0.392 +/- 4.466 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 65 Average Difference: -0.103 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 64 Average Difference: 0.242 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 63 Average Difference: 0.100 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 61 Average Difference: -0.141 +/- 0.520 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 121.243 2.146 RESID 2 (I): HA 5.121 5.121 5.099 0.022 RESID 2 (I): CA 60.173 60.173 59.497 0.676 RESID 2 (I): CB 39.132 39.132 39.268 -0.136 RESID 2 (I): H 9.112 9.112 7.796 1.316 RESID 3 (I): N 108.863 108.863 128.584 -19.721 RESID 3 (I): HA 4.433 4.433 4.176 0.257 RESID 3 (I): CA 60.154 60.154 60.323 -0.169 RESID 3 (I): CB 38.655 38.655 39.621 -0.966 RESID 3 (I): H 9.418 9.418 9.233 0.185 RESID 4 (N): N 123.919 123.919 126.056 -2.137 RESID 4 (N): HA 5.632 5.632 4.697 0.935 RESID 4 (N): CA 51.378 51.378 52.060 -0.683 RESID 4 (N): CB 41.037 41.037 39.043 1.994 RESID 4 (N): H 9.056 9.056 8.849 0.207 RESID 5 (N): N 120.944 120.944 123.628 -2.684 RESID 5 (N): HA 5.443 5.443 4.822 0.621 RESID 5 (N): CA 51.415 51.415 52.665 -1.250 RESID 5 (N): CB 39.813 39.813 39.248 0.565 RESID 5 (N): H 9.383 9.383 9.021 0.362 RESID 6 (L): N 120.594 120.594 122.494 -1.900 RESID 6 (L): HA 3.767 3.767 3.812 -0.045 RESID 6 (L): CA 59.699 59.699 59.759 -0.060 RESID 6 (L): CB 40.805 40.805 41.756 -0.951 RESID 6 (L): H 8.531 8.531 9.247 -0.716 RESID 7 (K): N 118.212 118.212 117.869 0.343 RESID 7 (K): HA 3.933 3.933 4.186 -0.253 RESID 7 (K): CA 60.263 60.263 58.831 1.432 RESID 7 (K): CB 32.303 32.303 31.505 0.798 RESID 7 (K): H 8.933 8.933 8.227 0.706 RESID 8 (L): N 116.414 116.414 120.879 -4.465 RESID 8 (L): HA 4.173 4.173 4.004 0.169 RESID 8 (L): CA 57.390 57.390 57.435 -0.045 RESID 8 (L): CB 42.028 42.028 41.794 0.234 RESID 8 (L): H 7.667 7.667 7.544 0.123 RESID 9 (I): N 119.134 119.134 118.919 0.215 RESID 9 (I): HA 3.814 3.814 3.549 0.265 RESID 9 (I): CA 62.856 62.856 65.499 -2.643 RESID 9 (I): CB 36.462 36.462 37.558 -1.096 RESID 9 (I): H 8.226 8.226 8.791 -0.565 RESID 10 (R): N 120.162 120.162 120.281 -0.119 RESID 10 (R): HA 3.901 3.901 3.911 -0.010 RESID 10 (R): CA 60.727 60.727 60.001 0.726 RESID 10 (R): CB 28.499 28.499 30.102 -1.603 RESID 10 (R): H 9.260 9.260 8.780 0.480 RESID 11 (E): N 115.948 115.948 118.213 -2.265 RESID 11 (E): HA 4.173 4.173 4.135 0.038 RESID 11 (E): CA 59.386 59.386 58.819 0.567 RESID 11 (E): CB 28.914 28.914 29.081 -0.167 RESID 11 (E): H 8.701 8.701 8.698 0.003 RESID 12 (K): N 122.900 122.900 119.616 3.284 RESID 12 (K): HA 4.222 4.222 4.038 0.184 RESID 12 (K): CA 59.416 59.416 58.990 0.425 RESID 12 (K): CB 31.998 31.998 32.675 -0.677 RESID 12 (K): H 8.254 8.254 8.307 -0.053 RESID 13 (K): N 116.385 116.385 114.127 2.258 RESID 13 (K): HA 4.297 4.297 4.387 -0.090 RESID 13 (K): CA 55.031 55.031 55.594 -0.563 RESID 13 (K): CB 31.549 31.549 32.815 -1.266 RESID 13 (K): H 7.809 7.809 7.726 0.083 RESID 14 (K): N 115.317 115.317 115.873 -0.556 RESID 14 (K): HA 3.982 3.982 3.893 0.089 RESID 14 (K): CA 56.888 56.888 56.695 0.193 RESID 14 (K): CB 28.286 28.286 29.967 -1.681 RESID 14 (K): H 8.069 8.069 7.612 0.457 RESID 15 (I): N 118.431 118.431 120.657 -2.226 RESID 15 (I): HA 4.623 4.623 4.108 0.515 RESID 15 (I): CA 59.199 59.199 60.002 -0.803 RESID 15 (I): CB 40.896 40.896 38.098 2.798 RESID 15 (I): H 7.569 7.569 8.355 -0.786 RESID 16 (S): N 125.034 125.034 121.591 3.443 RESID 16 (S): HA 4.585 4.585 4.696 -0.111 RESID 16 (S): CA 57.004 57.004 57.801 -0.797 RESID 16 (S): CB 64.914 64.914 64.951 -0.037 RESID 16 (S): H 9.440 9.440 8.985 0.455 RESID 17 (Q): N 120.228 120.228 122.243 -2.015 RESID 17 (Q): HA 3.787 3.787 3.997 -0.210 RESID 17 (Q): CA 61.516 61.516 60.336 1.180 RESID 17 (Q): CB 29.051 29.051 28.398 0.653 RESID 17 (Q): H 9.527 9.527 9.006 0.521 RESID 18 (S): N 112.979 112.979 114.033 -1.054 RESID 18 (S): HA 4.531 4.531 4.013 0.518 RESID 18 (S): CA 62.872 62.872 62.333 0.539 RESID 18 (S): CB 65.338 65.338 62.511 2.828 RESID 18 (S): H 8.949 8.949 8.744 0.205 RESID 19 (E): N 124.147 124.147 121.550 2.597 RESID 19 (E): HA 4.107 4.107 4.086 0.021 RESID 19 (E): CA 58.613 58.613 58.577 0.036 RESID 19 (E): CB 29.539 29.539 28.826 0.713 RESID 19 (E): H 8.331 8.331 7.827 0.504 RESID 20 (L): N 119.943 119.943 122.408 -2.465 RESID 20 (L): HA 4.154 4.154 3.876 0.278 RESID 20 (L): CA 57.574 57.574 57.617 -0.043 RESID 20 (L): CB 41.005 41.005 41.310 -0.305 RESID 20 (L): H 8.314 8.314 7.465 0.849 RESID 21 (A): N 119.877 119.877 121.576 -1.699 RESID 21 (A): HA 3.724 3.724 3.914 -0.190 RESID 21 (A): CA 55.454 55.454 55.255 0.199 RESID 21 (A): CB 16.861 16.861 18.003 -1.142 RESID 21 (A): H 8.588 8.588 8.955 -0.367 RESID 22 (A): N 117.330 117.330 121.876 -4.546 RESID 22 (A): HA 4.264 4.264 4.072 0.192 RESID 22 (A): CA 54.609 54.609 54.641 -0.032 RESID 22 (A): CB 17.656 17.656 18.371 -0.715 RESID 22 (A): H 7.813 7.813 7.942 -0.129 RESID 23 (L): N 118.586 118.586 118.138 0.448 RESID 23 (L): HA 3.961 3.961 3.757 0.203 RESID 23 (L): CA 57.100 57.100 57.350 -0.251 RESID 23 (L): CB 41.424 41.424 41.154 0.270 RESID 23 (L): H 7.538 7.538 8.437 -0.899 RESID 24 (L): N 114.488 114.488 116.512 -2.024 RESID 24 (L): HA 4.264 4.264 4.325 -0.061 RESID 24 (L): CA 54.794 54.794 55.374 -0.580 RESID 24 (L): CB 43.433 43.433 41.866 1.567 RESID 24 (L): H 7.449 7.449 8.256 -0.807 RESID 25 (E): N 114.895 114.895 115.730 -0.835 RESID 25 (E): HA 3.966 3.966 4.024 -0.058 RESID 25 (E): CA 57.148 57.148 57.323 -0.175 RESID 25 (E): CB 26.993 26.993 27.550 -0.557 RESID 25 (E): H 8.029 8.029 7.716 0.313 RESID 26 (V): N 109.738 109.738 113.455 -3.717 RESID 26 (V): HA 4.890 4.890 4.542 0.348 RESID 26 (V): CA 58.281 58.281 59.221 -0.940 RESID 26 (V): CB 35.295 35.295 35.534 -0.239 RESID 26 (V): H 7.989 7.989 7.997 -0.008 RESID 27 (S): N 114.381 114.381 117.021 -2.640 RESID 27 (S): HA 4.644 4.644 4.549 0.095 RESID 27 (S): CA 56.445 56.445 58.171 -1.726 RESID 27 (S): CB 62.251 62.251 64.026 -1.775 RESID 27 (S): H 8.618 8.618 8.496 0.122 RESID 28 (R): N 115.323 115.323 123.751 -8.428 RESID 28 (R): HA 3.748 3.748 3.963 -0.215 RESID 28 (R): CA 59.919 59.919 60.431 -0.512 RESID 28 (R): CB 29.050 29.050 29.832 -0.782 RESID 28 (R): H 8.242 8.242 8.919 -0.677 RESID 29 (Q): N 117.343 117.343 117.320 0.023 RESID 29 (Q): HA 4.174 4.174 4.103 0.071 RESID 29 (Q): CA 59.085 59.085 59.039 0.046 RESID 29 (Q): CB 27.568 27.568 27.637 -0.069 RESID 29 (Q): H 8.827 8.827 8.904 -0.077 RESID 30 (T): N 119.996 119.996 117.826 2.170 RESID 30 (T): HA 4.434 4.434 4.288 0.146 RESID 30 (T): CA 67.621 67.621 65.918 1.703 RESID 30 (T): CB 66.513 66.513 68.694 -2.181 RESID 30 (T): H 8.132 8.132 7.986 0.146 RESID 31 (I): N 118.828 118.828 123.152 -4.324 RESID 31 (I): HA 3.786 3.786 3.834 -0.048 RESID 31 (I): CA 61.029 61.029 63.587 -2.558 RESID 31 (I): CB 35.077 35.077 36.558 -1.481 RESID 31 (I): H 7.163 7.163 7.355 -0.192 RESID 32 (N): N 118.098 118.098 119.148 -1.050 RESID 32 (N): HA 4.355 4.355 4.428 -0.073 RESID 32 (N): CA 57.254 57.254 57.159 0.095 RESID 32 (N): CB 39.248 39.248 38.426 0.822 RESID 32 (N): H 8.656 8.656 9.085 -0.429 RESID 33 (G): N 124.952 124.952 108.530 16.422 RESID 33 (G): CA 47.140 47.140 46.678 0.462 RESID 33 (G): H 8.643 8.643 8.594 0.049 RESID 34 (I): N 122.233 122.233 122.090 0.143 RESID 34 (I): HA 4.304 4.304 3.669 0.635 RESID 34 (I): CA 64.804 64.804 64.493 0.311 RESID 34 (I): CB 38.286 38.286 38.116 0.170 RESID 34 (I): H 8.203 8.203 7.478 0.725 RESID 35 (E): N 120.686 120.686 117.355 3.331 RESID 35 (E): HA 4.214 4.214 4.072 0.142 RESID 35 (E): CA 59.692 59.692 58.678 1.014 RESID 35 (E): CB 28.852 28.852 29.759 -0.907 RESID 35 (E): H 8.575 8.575 8.396 0.179 RESID 36 (K): N 116.029 116.029 117.991 -1.962 RESID 36 (K): HA 4.521 4.521 4.213 0.308 RESID 36 (K): CA 55.507 55.507 55.389 0.118 RESID 36 (K): CB 31.939 31.939 33.212 -1.272 RESID 36 (K): H 8.107 8.107 7.601 0.506 RESID 37 (N): N 114.692 114.692 115.611 -0.919 RESID 37 (N): HA 4.749 4.749 4.662 0.087 RESID 37 (N): CA 54.788 54.788 53.375 1.413 RESID 37 (N): CB 36.949 36.949 37.972 -1.023 RESID 37 (N): H 8.240 8.240 8.528 -0.288 RESID 38 (K): N 115.098 115.098 120.118 -5.020 RESID 38 (K): HA 4.436 4.436 4.091 0.345 RESID 38 (K): CA 56.178 56.178 58.710 -2.532 RESID 38 (K): CB 33.236 33.236 33.056 0.180 RESID 38 (K): H 8.727 8.727 7.603 1.124 RESID 39 (Y): N 117.011 117.011 112.131 4.880 RESID 39 (Y): HA 4.629 4.629 4.712 -0.083 RESID 39 (Y): CA 55.559 55.559 56.033 -0.474 RESID 39 (Y): CB 39.903 39.903 38.638 1.265 RESID 39 (Y): H 7.087 7.087 7.065 0.022 RESID 40 (N): N 123.595 123.595 120.318 3.277 RESID 40 (N): HA 5.253 5.253 4.920 0.333 RESID 40 (N): CA 49.772 49.772 51.445 -1.673 RESID 40 (N): CB 38.476 38.476 39.288 -0.812 RESID 40 (N): H 8.842 8.842 8.523 0.319 RESID 41 (P): HA 3.809 3.809 4.636 -0.827 RESID 41 (P): CA 62.529 62.529 62.507 0.022 RESID 41 (P): CB 31.561 31.561 32.238 -0.677 RESID 42 (S): N 125.580 125.580 115.606 9.974 RESID 42 (S): HA 4.581 4.581 4.277 0.304 RESID 42 (S): CA 57.380 57.380 57.955 -0.574 RESID 42 (S): CB 64.562 64.562 63.911 0.651 RESID 42 (S): H 8.033 8.033 8.196 -0.163 RESID 43 (L): N 120.759 120.759 125.222 -4.463 RESID 43 (L): HA 3.914 3.914 3.995 -0.081 RESID 43 (L): CA 58.345 58.345 58.459 -0.113 RESID 43 (L): CB 40.856 40.856 41.593 -0.737 RESID 43 (L): H 9.289 9.289 8.748 0.541 RESID 44 (Q): N 115.948 115.948 118.809 -2.861 RESID 44 (Q): HA 3.727 3.727 4.100 -0.373 RESID 44 (Q): CA 60.136 60.136 59.424 0.712 RESID 44 (Q): CB 28.250 28.250 28.259 -0.009 RESID 44 (Q): H 8.906 8.906 8.659 0.247 RESID 45 (L): N 119.419 119.419 119.425 -0.006 RESID 45 (L): HA 3.925 3.925 4.045 -0.120 RESID 45 (L): CA 54.604 54.604 57.362 -2.758 RESID 45 (L): CB 40.627 40.627 41.415 -0.788 RESID 45 (L): H 8.078 8.078 7.975 0.103 RESID 46 (A): N 120.544 120.544 122.577 -2.033 RESID 46 (A): HA 4.048 4.048 3.990 0.058 RESID 46 (A): CA 55.744 55.744 55.382 0.362 RESID 46 (A): CB 19.733 19.733 17.992 1.741 RESID 46 (A): H 8.518 8.518 8.760 -0.242 RESID 47 (L): N 116.461 116.461 118.868 -2.407 RESID 47 (L): HA 4.215 4.215 3.870 0.345 RESID 47 (L): CA 57.501 57.501 58.148 -0.647 RESID 47 (L): CB 41.086 41.086 41.644 -0.558 RESID 47 (L): H 8.676 8.676 8.641 0.035 RESID 48 (K): N 120.958 120.958 120.274 0.684 RESID 48 (K): HA 3.600 3.600 4.016 -0.416 RESID 48 (K): CA 59.929 59.929 60.045 -0.116 RESID 48 (K): CB 32.268 32.268 32.442 -0.174 RESID 48 (K): H 8.036 8.036 8.291 -0.255 RESID 49 (I): N 120.407 120.407 120.488 -0.081 RESID 49 (I): HA 3.599 3.599 3.874 -0.275 RESID 49 (I): CA 67.202 67.202 65.389 1.813 RESID 49 (I): CB 37.653 37.653 37.846 -0.193 RESID 49 (I): H 8.779 8.779 8.800 -0.021 RESID 50 (A): N 120.480 120.480 123.352 -2.872 RESID 50 (A): HA 4.079 4.079 4.072 0.007 RESID 50 (A): CA 55.623 55.623 55.332 0.291 RESID 50 (A): CB 18.005 18.005 18.303 -0.298 RESID 50 (A): H 8.173 8.173 8.682 -0.509 RESID 51 (Y): N 117.118 117.118 120.380 -3.262 RESID 51 (Y): HA 4.365 4.365 3.998 0.367 RESID 51 (Y): CA 61.433 61.433 61.984 -0.551 RESID 51 (Y): CB 38.223 38.223 38.345 -0.122 RESID 51 (Y): H 8.169 8.169 8.588 -0.419 RESID 52 (Y): N 118.548 118.548 116.131 2.417 RESID 52 (Y): HA 4.321 4.321 4.055 0.266 RESID 52 (Y): CA 62.969 62.969 61.627 1.342 RESID 52 (Y): CB 37.478 37.478 38.449 -0.971 RESID 52 (Y): H 9.062 9.062 8.204 0.858 RESID 53 (L): N 115.380 115.380 116.406 -1.026 RESID 53 (L): HA 4.537 4.537 4.079 0.458 RESID 53 (L): CA 54.144 54.144 56.409 -2.265 RESID 53 (L): CB 40.096 40.096 42.307 -2.211 RESID 53 (L): H 8.394 8.394 8.644 -0.250 RESID 54 (N): N 122.105 122.105 115.291 6.814 RESID 54 (N): HA 4.456 4.456 4.336 0.120 RESID 54 (N): CA 53.791 53.791 54.056 -0.265 RESID 54 (N): CB 37.758 37.758 37.682 0.076 RESID 54 (N): H 8.091 8.091 8.279 -0.188 RESID 55 (T): N 114.964 114.964 115.670 -0.706 RESID 55 (T): HA 4.947 4.947 4.830 0.117 RESID 55 (T): CA 60.062 60.062 59.909 0.153 RESID 55 (T): CB 74.945 74.945 70.741 4.204 RESID 55 (T): H 8.248 8.248 7.860 0.388 RESID 56 (P): HA 4.610 4.610 4.697 -0.087 RESID 56 (P): CA 62.842 62.842 62.642 0.200 RESID 56 (P): CB 31.946 31.946 32.756 -0.810 RESID 57 (L): N 127.597 127.597 125.085 2.512 RESID 57 (L): HA 4.071 4.071 4.098 -0.026 RESID 57 (L): CA 59.722 59.722 58.781 0.941 RESID 57 (L): CB 41.493 41.493 42.104 -0.611 RESID 57 (L): H 9.958 9.958 8.632 1.327 RESID 58 (E): N 123.260 123.260 119.075 4.185 RESID 58 (E): HA 4.886 4.886 4.328 0.558 RESID 58 (E): CA 58.517 58.517 59.065 -0.548 RESID 58 (E): CB 29.058 29.058 29.055 0.003 RESID 58 (E): H 9.353 9.353 8.809 0.544 RESID 59 (D): N 117.681 117.681 119.021 -1.340 RESID 59 (D): HA 4.654 4.654 4.429 0.225 RESID 59 (D): CA 55.623 55.623 56.422 -0.799 RESID 59 (D): CB 39.991 39.991 41.029 -1.038 RESID 59 (D): H 8.012 8.012 7.773 0.239 RESID 60 (I): N 119.519 119.519 116.577 2.942 RESID 60 (I): HA 3.543 3.543 3.780 -0.237 RESID 60 (I): CA 63.906 63.906 63.536 0.370 RESID 60 (I): CB 39.416 39.416 39.063 0.353 RESID 60 (I): H 8.210 8.210 7.167 1.043 RESID 61 (F): N 116.030 116.030 118.333 -2.303 RESID 61 (F): HA 5.446 5.446 5.610 -0.164 RESID 61 (F): CA 55.821 55.821 55.933 -0.112 RESID 61 (F): CB 41.965 41.965 41.408 0.557 RESID 61 (F): H 8.530 8.530 8.832 -0.302 RESID 62 (Q): N 116.829 116.829 120.969 -4.140 RESID 62 (Q): HA 5.057 5.057 4.849 0.208 RESID 62 (Q): CA 53.989 53.989 53.523 0.466 RESID 62 (Q): CB 31.828 31.828 31.970 -0.142 RESID 62 (Q): H 8.737 8.737 9.093 -0.356 RESID 63 (W): N 125.623 125.623 127.994 -2.371 RESID 63 (W): HA 5.207 5.207 5.136 0.071 RESID 63 (W): CA 56.531 56.531 57.124 -0.594 RESID 63 (W): CB 30.704 30.704 30.494 0.210 RESID 63 (W): H 9.464 9.464 8.850 0.614 RESID 64 (Q): N 127.029 127.029 126.054 0.975 RESID 64 (Q): HA 4.198 4.198 4.195 0.003 RESID 64 (Q): CA 51.502 51.502 51.853 -0.351 RESID 64 (Q): CB 30.673 30.673 28.675 1.998 RESID 64 (Q): H 7.977 7.977 8.824 -0.847 RESID 65 (P): HA 4.680 4.680 4.240 0.440 RESID 65 (P): CA 61.655 61.655 63.136 -1.480 RESID 65 (P): CB 31.500 31.500 31.811 -0.311 N HA C CA CB H RESID 3 (I): -19.721 0.257 ----- -0.169 -0.966 0.185 RESID 4 (N): -2.137 0.935 ----- -0.683 1.994 0.207 RESID 5 (N): -2.684 0.621 ----- -1.250 0.565 0.362 RESID 6 (L): -1.900 -0.045 ----- -0.060 -0.951 -0.716 RESID 7 (K): 0.343 -0.253 ----- 1.432 0.798 0.706 RESID 8 (L): -4.465 0.169 ----- -0.045 0.234 0.123 RESID 9 (I): 0.215 0.265 ----- -2.643 -1.096 -0.565 RESID 10 (R): -0.119 -0.010 ----- 0.726 -1.603 0.480 RESID 11 (E): -2.265 0.038 ----- 0.567 -0.167 0.003 RESID 12 (K): 3.284 0.184 ----- 0.425 -0.677 -0.053 RESID 13 (K): 2.258 -0.090 ----- -0.563 -1.266 0.083 RESID 14 (K): -0.556 0.089 ----- 0.193 -1.681 0.457 RESID 15 (I): -2.226 0.515 ----- -0.803 2.798 -0.786 RESID 16 (S): 3.443 -0.111 ----- -0.797 -0.037 0.455 RESID 17 (Q): -2.015 -0.210 ----- 1.180 0.653 0.521 RESID 18 (S): -1.054 0.518 ----- 0.539 2.828 0.205 RESID 19 (E): 2.597 0.021 ----- 0.036 0.713 0.504 RESID 20 (L): -2.465 0.278 ----- -0.043 -0.305 0.849 RESID 21 (A): -1.699 -0.190 ----- 0.199 -1.142 -0.367 RESID 22 (A): -4.546 0.192 ----- -0.032 -0.715 -0.129 RESID 23 (L): 0.448 0.203 ----- -0.251 0.270 -0.899 RESID 24 (L): -2.024 -0.061 ----- -0.580 1.567 -0.807 RESID 25 (E): -0.835 -0.058 ----- -0.175 -0.557 0.313 RESID 26 (V): -3.717 0.348 ----- -0.940 -0.239 -0.008 RESID 27 (S): -2.640 0.095 ----- -1.726 -1.775 0.122 RESID 28 (R): -8.428 -0.215 ----- -0.512 -0.782 -0.677 RESID 29 (Q): 0.023 0.071 ----- 0.046 -0.069 -0.077 RESID 30 (T): 2.170 0.146 ----- 1.703 -2.181 0.146 RESID 31 (I): -4.324 -0.048 ----- -2.558 -1.481 -0.192 RESID 32 (N): -1.050 -0.073 ----- 0.095 0.822 -0.429 RESID 33 (G): 16.422 ----- ----- 0.462 ----- 0.049 RESID 34 (I): 0.143 0.635 ----- 0.311 0.170 0.725 RESID 35 (E): 3.331 0.142 ----- 1.014 -0.907 0.179 RESID 36 (K): -1.962 0.308 ----- 0.118 -1.272 0.506 RESID 37 (N): -0.919 0.087 ----- 1.413 -1.023 -0.288 RESID 38 (K): -5.020 0.345 ----- -2.532 0.180 1.124 RESID 39 (Y): 4.880 -0.083 ----- -0.474 1.265 0.022 RESID 40 (N): 3.277 0.333 ----- -1.673 -0.812 0.319 RESID 41 (P): ----- -0.827 ----- 0.022 -0.677 ----- RESID 42 (S): 9.974 0.304 ----- -0.574 0.651 -0.163 RESID 43 (L): -4.463 -0.081 ----- -0.113 -0.737 0.541 RESID 44 (Q): -2.861 -0.373 ----- 0.712 -0.009 0.247 RESID 45 (L): -0.006 -0.120 ----- -2.758 -0.788 0.103 RESID 46 (A): -2.033 0.058 ----- 0.362 1.741 -0.242 RESID 47 (L): -2.407 0.345 ----- -0.647 -0.558 0.035 RESID 48 (K): 0.684 -0.416 ----- -0.116 -0.174 -0.255 RESID 49 (I): -0.081 -0.275 ----- 1.813 -0.193 -0.021 RESID 50 (A): -2.872 0.007 ----- 0.291 -0.298 -0.509 RESID 51 (Y): -3.262 0.367 ----- -0.551 -0.122 -0.419 RESID 52 (Y): 2.417 0.266 ----- 1.342 -0.971 0.858 RESID 53 (L): -1.026 0.458 ----- -2.265 -2.211 -0.250 RESID 54 (N): 6.814 0.120 ----- -0.265 0.076 -0.188 RESID 55 (T): -0.706 0.117 ----- 0.153 4.204 0.388 RESID 56 (P): ----- -0.087 ----- 0.200 -0.810 ----- RESID 57 (L): 2.512 -0.026 ----- 0.941 -0.611 1.327 RESID 58 (E): 4.185 0.558 ----- -0.548 0.003 0.544 RESID 59 (D): -1.340 0.225 ----- -0.799 -1.038 0.239 RESID 60 (I): 2.942 -0.237 ----- 0.370 0.353 1.043 RESID 61 (F): -2.303 -0.164 ----- -0.112 0.557 -0.302 RESID 62 (Q): -4.140 0.208 ----- 0.466 -0.142 -0.356 RESID 63 (W): -2.371 0.071 ----- -0.594 0.210 0.614 RESID 64 (Q): 0.975 0.003 ----- -0.351 1.998 -0.847 RESID 65 (P): ----- 0.440 ----- -1.480 -0.311 ----- DATA CS_STAT_INFO N RMS: 4.525 ppm Count: 61 Average Difference: 0.544 +/- 4.530 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 65 Average Difference: -0.107 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 64 Average Difference: 0.186 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 63 Average Difference: 0.109 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 61 Average Difference: -0.104 +/- 0.522 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 121.201 2.188 RESID 2 (I): HA 5.121 5.121 5.046 0.075 RESID 2 (I): CA 60.173 60.173 59.485 0.688 RESID 2 (I): CB 39.132 39.132 39.030 0.102 RESID 2 (I): H 9.112 9.112 7.759 1.353 RESID 3 (I): N 108.863 108.863 128.797 -19.934 RESID 3 (I): HA 4.433 4.433 4.195 0.238 RESID 3 (I): CA 60.154 60.154 60.372 -0.218 RESID 3 (I): CB 38.655 38.655 39.560 -0.905 RESID 3 (I): H 9.418 9.418 9.373 0.045 RESID 4 (N): N 123.919 123.919 126.392 -2.473 RESID 4 (N): HA 5.632 5.632 4.859 0.773 RESID 4 (N): CA 51.378 51.378 52.130 -0.752 RESID 4 (N): CB 41.037 41.037 39.213 1.824 RESID 4 (N): H 9.056 9.056 8.920 0.136 RESID 5 (N): N 120.944 120.944 126.197 -5.253 RESID 5 (N): HA 5.443 5.443 4.844 0.599 RESID 5 (N): CA 51.415 51.415 52.423 -1.008 RESID 5 (N): CB 39.813 39.813 38.513 1.300 RESID 5 (N): H 9.383 9.383 9.223 0.160 RESID 6 (L): N 120.594 120.594 122.291 -1.697 RESID 6 (L): HA 3.767 3.767 3.807 -0.040 RESID 6 (L): CA 59.699 59.699 59.452 0.247 RESID 6 (L): CB 40.805 40.805 41.394 -0.589 RESID 6 (L): H 8.531 8.531 9.230 -0.699 RESID 7 (K): N 118.212 118.212 117.369 0.843 RESID 7 (K): HA 3.933 3.933 3.994 -0.061 RESID 7 (K): CA 60.263 60.263 59.204 1.059 RESID 7 (K): CB 32.303 32.303 31.326 0.977 RESID 7 (K): H 8.933 8.933 8.219 0.714 RESID 8 (L): N 116.414 116.414 120.999 -4.585 RESID 8 (L): HA 4.173 4.173 4.018 0.155 RESID 8 (L): CA 57.390 57.390 57.423 -0.033 RESID 8 (L): CB 42.028 42.028 41.725 0.303 RESID 8 (L): H 7.667 7.667 7.589 0.078 RESID 9 (I): N 119.134 119.134 119.554 -0.420 RESID 9 (I): HA 3.814 3.814 3.633 0.181 RESID 9 (I): CA 62.856 62.856 64.033 -1.177 RESID 9 (I): CB 36.462 36.462 36.572 -0.110 RESID 9 (I): H 8.226 8.226 8.875 -0.649 RESID 10 (R): N 120.162 120.162 119.762 0.400 RESID 10 (R): HA 3.901 3.901 3.873 0.028 RESID 10 (R): CA 60.727 60.727 60.367 0.360 RESID 10 (R): CB 28.499 28.499 30.095 -1.596 RESID 10 (R): H 9.260 9.260 8.673 0.587 RESID 11 (E): N 115.948 115.948 119.583 -3.635 RESID 11 (E): HA 4.173 4.173 4.157 0.016 RESID 11 (E): CA 59.386 59.386 58.648 0.738 RESID 11 (E): CB 28.914 28.914 29.044 -0.130 RESID 11 (E): H 8.701 8.701 8.260 0.441 RESID 12 (K): N 122.900 122.900 118.075 4.825 RESID 12 (K): HA 4.222 4.222 4.076 0.146 RESID 12 (K): CA 59.416 59.416 58.878 0.538 RESID 12 (K): CB 31.998 31.998 33.001 -1.003 RESID 12 (K): H 8.254 8.254 8.227 0.027 RESID 13 (K): N 116.385 116.385 114.720 1.665 RESID 13 (K): HA 4.297 4.297 4.412 -0.115 RESID 13 (K): CA 55.031 55.031 55.593 -0.562 RESID 13 (K): CB 31.549 31.549 33.214 -1.665 RESID 13 (K): H 7.809 7.809 7.836 -0.027 RESID 14 (K): N 115.317 115.317 116.663 -1.346 RESID 14 (K): HA 3.982 3.982 3.926 0.056 RESID 14 (K): CA 56.888 56.888 56.606 0.282 RESID 14 (K): CB 28.286 28.286 29.888 -1.602 RESID 14 (K): H 8.069 8.069 8.205 -0.136 RESID 15 (I): N 118.431 118.431 121.687 -3.256 RESID 15 (I): HA 4.623 4.623 4.297 0.326 RESID 15 (I): CA 59.199 59.199 59.135 0.064 RESID 15 (I): CB 40.896 40.896 38.398 2.498 RESID 15 (I): H 7.569 7.569 8.600 -1.031 RESID 16 (S): N 125.034 125.034 123.745 1.289 RESID 16 (S): HA 4.585 4.585 4.635 -0.050 RESID 16 (S): CA 57.004 57.004 58.751 -1.747 RESID 16 (S): CB 64.914 64.914 63.944 0.971 RESID 16 (S): H 9.440 9.440 9.854 -0.414 RESID 17 (Q): N 120.228 120.228 124.950 -4.722 RESID 17 (Q): HA 3.787 3.787 3.959 -0.172 RESID 17 (Q): CA 61.516 61.516 59.413 2.103 RESID 17 (Q): CB 29.051 29.051 28.208 0.843 RESID 17 (Q): H 9.527 9.527 8.961 0.566 RESID 18 (S): N 112.979 112.979 116.073 -3.094 RESID 18 (S): HA 4.531 4.531 4.034 0.497 RESID 18 (S): CA 62.872 62.872 61.444 1.427 RESID 18 (S): CB 65.338 65.338 62.243 3.095 RESID 18 (S): H 8.949 8.949 8.661 0.288 RESID 19 (E): N 124.147 124.147 122.142 2.005 RESID 19 (E): HA 4.107 4.107 4.105 0.002 RESID 19 (E): CA 58.613 58.613 58.671 -0.058 RESID 19 (E): CB 29.539 29.539 29.015 0.524 RESID 19 (E): H 8.331 8.331 8.360 -0.029 RESID 20 (L): N 119.943 119.943 122.203 -2.260 RESID 20 (L): HA 4.154 4.154 3.930 0.224 RESID 20 (L): CA 57.574 57.574 57.934 -0.359 RESID 20 (L): CB 41.005 41.005 41.681 -0.676 RESID 20 (L): H 8.314 8.314 8.298 0.016 RESID 21 (A): N 119.877 119.877 121.633 -1.756 RESID 21 (A): HA 3.724 3.724 3.923 -0.199 RESID 21 (A): CA 55.454 55.454 55.236 0.218 RESID 21 (A): CB 16.861 16.861 18.041 -1.179 RESID 21 (A): H 8.588 8.588 8.928 -0.340 RESID 22 (A): N 117.330 117.330 121.972 -4.642 RESID 22 (A): HA 4.264 4.264 3.969 0.295 RESID 22 (A): CA 54.609 54.609 54.779 -0.170 RESID 22 (A): CB 17.656 17.656 18.522 -0.866 RESID 22 (A): H 7.813 7.813 8.124 -0.311 RESID 23 (L): N 118.586 118.586 118.482 0.104 RESID 23 (L): HA 3.961 3.961 3.462 0.499 RESID 23 (L): CA 57.100 57.100 57.028 0.072 RESID 23 (L): CB 41.424 41.424 41.442 -0.018 RESID 23 (L): H 7.538 7.538 8.325 -0.787 RESID 24 (L): N 114.488 114.488 115.409 -0.921 RESID 24 (L): HA 4.264 4.264 4.211 0.053 RESID 24 (L): CA 54.794 54.794 55.533 -0.739 RESID 24 (L): CB 43.433 43.433 42.110 1.323 RESID 24 (L): H 7.449 7.449 8.083 -0.634 RESID 25 (E): N 114.895 114.895 115.163 -0.268 RESID 25 (E): HA 3.966 3.966 4.017 -0.051 RESID 25 (E): CA 57.148 57.148 57.319 -0.171 RESID 25 (E): CB 26.993 26.993 27.166 -0.173 RESID 25 (E): H 8.029 8.029 7.774 0.255 RESID 26 (V): N 109.738 109.738 111.281 -1.543 RESID 26 (V): HA 4.890 4.890 4.721 0.169 RESID 26 (V): CA 58.281 58.281 59.579 -1.298 RESID 26 (V): CB 35.295 35.295 35.106 0.189 RESID 26 (V): H 7.989 7.989 8.103 -0.114 RESID 27 (S): N 114.381 114.381 116.048 -1.667 RESID 27 (S): HA 4.644 4.644 4.483 0.161 RESID 27 (S): CA 56.445 56.445 58.712 -2.267 RESID 27 (S): CB 62.251 62.251 64.144 -1.893 RESID 27 (S): H 8.618 8.618 8.580 0.038 RESID 28 (R): N 115.323 115.323 124.121 -8.798 RESID 28 (R): HA 3.748 3.748 3.967 -0.219 RESID 28 (R): CA 59.919 59.919 60.581 -0.662 RESID 28 (R): CB 29.050 29.050 29.940 -0.890 RESID 28 (R): H 8.242 8.242 8.964 -0.722 RESID 29 (Q): N 117.343 117.343 117.541 -0.198 RESID 29 (Q): HA 4.174 4.174 4.075 0.099 RESID 29 (Q): CA 59.085 59.085 59.002 0.083 RESID 29 (Q): CB 27.568 27.568 27.656 -0.088 RESID 29 (Q): H 8.827 8.827 8.874 -0.047 RESID 30 (T): N 119.996 119.996 117.505 2.491 RESID 30 (T): HA 4.434 4.434 4.196 0.238 RESID 30 (T): CA 67.621 67.621 65.436 2.185 RESID 30 (T): CB 66.513 66.513 68.376 -1.863 RESID 30 (T): H 8.132 8.132 7.451 0.681 RESID 31 (I): N 118.828 118.828 122.145 -3.317 RESID 31 (I): HA 3.786 3.786 3.760 0.026 RESID 31 (I): CA 61.029 61.029 63.668 -2.639 RESID 31 (I): CB 35.077 35.077 36.627 -1.550 RESID 31 (I): H 7.163 7.163 7.597 -0.434 RESID 32 (N): N 118.098 118.098 118.829 -0.731 RESID 32 (N): HA 4.355 4.355 4.606 -0.251 RESID 32 (N): CA 57.254 57.254 57.259 -0.005 RESID 32 (N): CB 39.248 39.248 38.480 0.769 RESID 32 (N): H 8.656 8.656 8.936 -0.280 RESID 33 (G): N 124.952 124.952 108.672 16.280 RESID 33 (G): CA 47.140 47.140 46.920 0.220 RESID 33 (G): H 8.643 8.643 8.599 0.044 RESID 34 (I): N 122.233 122.233 122.739 -0.506 RESID 34 (I): HA 4.304 4.304 3.797 0.507 RESID 34 (I): CA 64.804 64.804 64.546 0.258 RESID 34 (I): CB 38.286 38.286 38.083 0.203 RESID 34 (I): H 8.203 8.203 7.548 0.655 RESID 35 (E): N 120.686 120.686 118.628 2.058 RESID 35 (E): HA 4.214 4.214 3.905 0.309 RESID 35 (E): CA 59.692 59.692 59.436 0.256 RESID 35 (E): CB 28.852 28.852 29.206 -0.354 RESID 35 (E): H 8.575 8.575 8.213 0.362 RESID 36 (K): N 116.029 116.029 116.821 -0.792 RESID 36 (K): HA 4.521 4.521 4.036 0.485 RESID 36 (K): CA 55.507 55.507 59.055 -3.548 RESID 36 (K): CB 31.939 31.939 33.023 -1.084 RESID 36 (K): H 8.107 8.107 7.556 0.551 RESID 37 (N): N 114.692 114.692 112.077 2.615 RESID 37 (N): HA 4.749 4.749 4.597 0.152 RESID 37 (N): CA 54.788 54.788 53.244 1.544 RESID 37 (N): CB 36.949 36.949 38.357 -1.408 RESID 37 (N): H 8.240 8.240 8.103 0.137 RESID 38 (K): N 115.098 115.098 120.424 -5.326 RESID 38 (K): HA 4.436 4.436 3.950 0.486 RESID 38 (K): CA 56.178 56.178 58.832 -2.654 RESID 38 (K): CB 33.236 33.236 31.904 1.332 RESID 38 (K): H 8.727 8.727 8.347 0.380 RESID 39 (Y): N 117.011 117.011 113.740 3.271 RESID 39 (Y): HA 4.629 4.629 4.762 -0.133 RESID 39 (Y): CA 55.559 55.559 55.473 0.086 RESID 39 (Y): CB 39.903 39.903 39.847 0.056 RESID 39 (Y): H 7.087 7.087 7.337 -0.250 RESID 40 (N): N 123.595 123.595 120.961 2.634 RESID 40 (N): HA 5.253 5.253 4.830 0.423 RESID 40 (N): CA 49.772 49.772 51.636 -1.864 RESID 40 (N): CB 38.476 38.476 39.172 -0.696 RESID 40 (N): H 8.842 8.842 8.553 0.289 RESID 41 (P): HA 3.809 3.809 4.604 -0.795 RESID 41 (P): CA 62.529 62.529 62.740 -0.211 RESID 41 (P): CB 31.561 31.561 32.075 -0.514 RESID 42 (S): N 125.580 125.580 115.893 9.687 RESID 42 (S): HA 4.581 4.581 4.255 0.326 RESID 42 (S): CA 57.380 57.380 57.636 -0.256 RESID 42 (S): CB 64.562 64.562 64.316 0.246 RESID 42 (S): H 8.033 8.033 8.153 -0.120 RESID 43 (L): N 120.759 120.759 123.015 -2.256 RESID 43 (L): HA 3.914 3.914 3.998 -0.084 RESID 43 (L): CA 58.345 58.345 58.338 0.007 RESID 43 (L): CB 40.856 40.856 41.117 -0.261 RESID 43 (L): H 9.289 9.289 8.728 0.561 RESID 44 (Q): N 115.948 115.948 118.134 -2.186 RESID 44 (Q): HA 3.727 3.727 4.079 -0.352 RESID 44 (Q): CA 60.136 60.136 59.134 1.002 RESID 44 (Q): CB 28.250 28.250 28.060 0.190 RESID 44 (Q): H 8.906 8.906 8.650 0.256 RESID 45 (L): N 119.419 119.419 120.772 -1.353 RESID 45 (L): HA 3.925 3.925 3.989 -0.064 RESID 45 (L): CA 54.604 54.604 57.377 -2.773 RESID 45 (L): CB 40.627 40.627 41.571 -0.944 RESID 45 (L): H 8.078 8.078 8.343 -0.265 RESID 46 (A): N 120.544 120.544 122.369 -1.825 RESID 46 (A): HA 4.048 4.048 3.907 0.141 RESID 46 (A): CA 55.744 55.744 55.321 0.423 RESID 46 (A): CB 19.733 19.733 17.959 1.774 RESID 46 (A): H 8.518 8.518 8.758 -0.240 RESID 47 (L): N 116.461 116.461 118.801 -2.340 RESID 47 (L): HA 4.215 4.215 3.902 0.313 RESID 47 (L): CA 57.501 57.501 58.068 -0.567 RESID 47 (L): CB 41.086 41.086 41.634 -0.548 RESID 47 (L): H 8.676 8.676 8.432 0.244 RESID 48 (K): N 120.958 120.958 119.893 1.065 RESID 48 (K): HA 3.600 3.600 4.071 -0.471 RESID 48 (K): CA 59.929 59.929 60.163 -0.234 RESID 48 (K): CB 32.268 32.268 32.407 -0.139 RESID 48 (K): H 8.036 8.036 8.236 -0.200 RESID 49 (I): N 120.407 120.407 120.337 0.070 RESID 49 (I): HA 3.599 3.599 3.813 -0.214 RESID 49 (I): CA 67.202 67.202 65.688 1.514 RESID 49 (I): CB 37.653 37.653 38.014 -0.361 RESID 49 (I): H 8.779 8.779 8.492 0.287 RESID 50 (A): N 120.480 120.480 123.163 -2.683 RESID 50 (A): HA 4.079 4.079 4.142 -0.063 RESID 50 (A): CA 55.623 55.623 55.209 0.414 RESID 50 (A): CB 18.005 18.005 18.409 -0.404 RESID 50 (A): H 8.173 8.173 8.478 -0.305 RESID 51 (Y): N 117.118 117.118 120.337 -3.219 RESID 51 (Y): HA 4.365 4.365 3.991 0.374 RESID 51 (Y): CA 61.433 61.433 62.308 -0.875 RESID 51 (Y): CB 38.223 38.223 38.519 -0.296 RESID 51 (Y): H 8.169 8.169 8.777 -0.608 RESID 52 (Y): N 118.548 118.548 116.244 2.304 RESID 52 (Y): HA 4.321 4.321 4.189 0.132 RESID 52 (Y): CA 62.969 62.969 61.694 1.275 RESID 52 (Y): CB 37.478 37.478 38.608 -1.130 RESID 52 (Y): H 9.062 9.062 8.152 0.910 RESID 53 (L): N 115.380 115.380 116.281 -0.901 RESID 53 (L): HA 4.537 4.537 4.114 0.423 RESID 53 (L): CA 54.144 54.144 56.127 -1.983 RESID 53 (L): CB 40.096 40.096 42.205 -2.109 RESID 53 (L): H 8.394 8.394 8.305 0.089 RESID 54 (N): N 122.105 122.105 113.338 8.767 RESID 54 (N): HA 4.456 4.456 4.363 0.093 RESID 54 (N): CA 53.791 53.791 54.354 -0.563 RESID 54 (N): CB 37.758 37.758 37.540 0.218 RESID 54 (N): H 8.091 8.091 8.259 -0.168 RESID 55 (T): N 114.964 114.964 115.476 -0.512 RESID 55 (T): HA 4.947 4.947 4.770 0.177 RESID 55 (T): CA 60.062 60.062 60.317 -0.255 RESID 55 (T): CB 74.945 74.945 70.726 4.219 RESID 55 (T): H 8.248 8.248 7.976 0.272 RESID 56 (P): HA 4.610 4.610 4.574 0.036 RESID 56 (P): CA 62.842 62.842 62.584 0.258 RESID 56 (P): CB 31.946 31.946 32.552 -0.606 RESID 57 (L): N 127.597 127.597 124.962 2.635 RESID 57 (L): HA 4.071 4.071 4.137 -0.066 RESID 57 (L): CA 59.722 59.722 58.760 0.962 RESID 57 (L): CB 41.493 41.493 42.117 -0.624 RESID 57 (L): H 9.958 9.958 8.592 1.366 RESID 58 (E): N 123.260 123.260 118.372 4.888 RESID 58 (E): HA 4.886 4.886 4.333 0.553 RESID 58 (E): CA 58.517 58.517 59.046 -0.529 RESID 58 (E): CB 29.058 29.058 29.118 -0.060 RESID 58 (E): H 9.353 9.353 8.598 0.755 RESID 59 (D): N 117.681 117.681 116.724 0.957 RESID 59 (D): HA 4.654 4.654 4.437 0.217 RESID 59 (D): CA 55.623 55.623 56.626 -1.003 RESID 59 (D): CB 39.991 39.991 40.905 -0.914 RESID 59 (D): H 8.012 8.012 7.818 0.194 RESID 60 (I): N 119.519 119.519 115.557 3.962 RESID 60 (I): HA 3.543 3.543 3.745 -0.202 RESID 60 (I): CA 63.906 63.906 63.797 0.109 RESID 60 (I): CB 39.416 39.416 38.794 0.622 RESID 60 (I): H 8.210 8.210 7.118 1.092 RESID 61 (F): N 116.030 116.030 117.751 -1.721 RESID 61 (F): HA 5.446 5.446 5.522 -0.076 RESID 61 (F): CA 55.821 55.821 56.021 -0.200 RESID 61 (F): CB 41.965 41.965 41.584 0.382 RESID 61 (F): H 8.530 8.530 8.695 -0.165 RESID 62 (Q): N 116.829 116.829 120.162 -3.333 RESID 62 (Q): HA 5.057 5.057 4.926 0.131 RESID 62 (Q): CA 53.989 53.989 53.812 0.177 RESID 62 (Q): CB 31.828 31.828 31.843 -0.015 RESID 62 (Q): H 8.737 8.737 9.282 -0.545 RESID 63 (W): N 125.623 125.623 126.823 -1.200 RESID 63 (W): HA 5.207 5.207 5.208 -0.001 RESID 63 (W): CA 56.531 56.531 56.748 -0.217 RESID 63 (W): CB 30.704 30.704 30.971 -0.267 RESID 63 (W): H 9.464 9.464 8.853 0.611 RESID 64 (Q): N 127.029 127.029 124.431 2.598 RESID 64 (Q): HA 4.198 4.198 4.213 -0.015 RESID 64 (Q): CA 51.502 51.502 51.926 -0.424 RESID 64 (Q): CB 30.673 30.673 28.690 1.983 RESID 64 (Q): H 7.977 7.977 8.349 -0.372 RESID 65 (P): HA 4.680 4.680 3.841 0.839 RESID 65 (P): CA 61.655 61.655 63.755 -2.100 RESID 65 (P): CB 31.500 31.500 32.050 -0.550 N HA C CA CB H RESID 3 (I): -19.934 0.238 ----- -0.218 -0.905 0.045 RESID 4 (N): -2.473 0.773 ----- -0.752 1.824 0.136 RESID 5 (N): -5.253 0.599 ----- -1.008 1.300 0.160 RESID 6 (L): -1.697 -0.040 ----- 0.247 -0.589 -0.699 RESID 7 (K): 0.843 -0.061 ----- 1.059 0.977 0.714 RESID 8 (L): -4.585 0.155 ----- -0.033 0.303 0.078 RESID 9 (I): -0.420 0.181 ----- -1.177 -0.110 -0.649 RESID 10 (R): 0.400 0.028 ----- 0.360 -1.596 0.587 RESID 11 (E): -3.635 0.016 ----- 0.738 -0.130 0.441 RESID 12 (K): 4.825 0.146 ----- 0.538 -1.003 0.027 RESID 13 (K): 1.665 -0.115 ----- -0.562 -1.665 -0.027 RESID 14 (K): -1.346 0.056 ----- 0.282 -1.602 -0.136 RESID 15 (I): -3.256 0.326 ----- 0.064 2.498 -1.031 RESID 16 (S): 1.289 -0.050 ----- -1.747 0.971 -0.414 RESID 17 (Q): -4.722 -0.172 ----- 2.103 0.843 0.566 RESID 18 (S): -3.094 0.497 ----- 1.427 3.095 0.288 RESID 19 (E): 2.005 0.002 ----- -0.058 0.524 -0.029 RESID 20 (L): -2.260 0.224 ----- -0.359 -0.676 0.016 RESID 21 (A): -1.756 -0.199 ----- 0.218 -1.179 -0.340 RESID 22 (A): -4.642 0.295 ----- -0.170 -0.866 -0.311 RESID 23 (L): 0.104 0.499 ----- 0.072 -0.018 -0.787 RESID 24 (L): -0.921 0.053 ----- -0.739 1.323 -0.634 RESID 25 (E): -0.268 -0.051 ----- -0.171 -0.173 0.255 RESID 26 (V): -1.543 0.169 ----- -1.298 0.189 -0.114 RESID 27 (S): -1.667 0.161 ----- -2.267 -1.893 0.038 RESID 28 (R): -8.798 -0.219 ----- -0.662 -0.890 -0.722 RESID 29 (Q): -0.198 0.099 ----- 0.083 -0.088 -0.047 RESID 30 (T): 2.491 0.238 ----- 2.185 -1.863 0.681 RESID 31 (I): -3.317 0.026 ----- -2.639 -1.550 -0.434 RESID 32 (N): -0.731 -0.251 ----- -0.005 0.769 -0.280 RESID 33 (G): 16.280 ----- ----- 0.220 ----- 0.044 RESID 34 (I): -0.506 0.507 ----- 0.258 0.203 0.655 RESID 35 (E): 2.058 0.309 ----- 0.256 -0.354 0.362 RESID 36 (K): -0.792 0.485 ----- -3.548 -1.084 0.551 RESID 37 (N): 2.615 0.152 ----- 1.544 -1.408 0.137 RESID 38 (K): -5.326 0.486 ----- -2.654 1.332 0.380 RESID 39 (Y): 3.271 -0.133 ----- 0.086 0.056 -0.250 RESID 40 (N): 2.634 0.423 ----- -1.864 -0.696 0.289 RESID 41 (P): ----- -0.795 ----- -0.211 -0.514 ----- RESID 42 (S): 9.687 0.326 ----- -0.256 0.246 -0.120 RESID 43 (L): -2.256 -0.084 ----- 0.007 -0.261 0.561 RESID 44 (Q): -2.186 -0.352 ----- 1.002 0.190 0.256 RESID 45 (L): -1.353 -0.064 ----- -2.773 -0.944 -0.265 RESID 46 (A): -1.825 0.141 ----- 0.423 1.774 -0.240 RESID 47 (L): -2.340 0.313 ----- -0.567 -0.548 0.244 RESID 48 (K): 1.065 -0.471 ----- -0.234 -0.139 -0.200 RESID 49 (I): 0.070 -0.214 ----- 1.514 -0.361 0.287 RESID 50 (A): -2.683 -0.063 ----- 0.414 -0.404 -0.305 RESID 51 (Y): -3.219 0.374 ----- -0.875 -0.296 -0.608 RESID 52 (Y): 2.304 0.132 ----- 1.275 -1.130 0.910 RESID 53 (L): -0.901 0.423 ----- -1.983 -2.109 0.089 RESID 54 (N): 8.767 0.093 ----- -0.563 0.218 -0.168 RESID 55 (T): -0.512 0.177 ----- -0.255 4.219 0.272 RESID 56 (P): ----- 0.036 ----- 0.258 -0.606 ----- RESID 57 (L): 2.635 -0.066 ----- 0.962 -0.624 1.366 RESID 58 (E): 4.888 0.553 ----- -0.529 -0.060 0.755 RESID 59 (D): 0.957 0.217 ----- -1.003 -0.914 0.194 RESID 60 (I): 3.962 -0.202 ----- 0.109 0.622 1.092 RESID 61 (F): -1.721 -0.076 ----- -0.200 0.382 -0.165 RESID 62 (Q): -3.333 0.131 ----- 0.177 -0.015 -0.545 RESID 63 (W): -1.200 -0.001 ----- -0.217 -0.267 0.611 RESID 64 (Q): 2.598 -0.015 ----- -0.424 1.983 -0.372 RESID 65 (P): ----- 0.839 ----- -2.100 -0.550 ----- DATA CS_STAT_INFO N RMS: 4.599 ppm Count: 61 Average Difference: 0.444 +/- 4.615 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 65 Average Difference: -0.122 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 64 Average Difference: 0.243 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 63 Average Difference: 0.066 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 61 Average Difference: -0.075 +/- 0.509 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 121.143 2.246 RESID 2 (I): HA 5.121 5.121 5.142 -0.021 RESID 2 (I): CA 60.173 60.173 59.050 1.123 RESID 2 (I): CB 39.132 39.132 39.434 -0.303 RESID 2 (I): H 9.112 9.112 7.610 1.502 RESID 3 (I): N 108.863 108.863 127.927 -19.064 RESID 3 (I): HA 4.433 4.433 4.231 0.202 RESID 3 (I): CA 60.154 60.154 60.303 -0.149 RESID 3 (I): CB 38.655 38.655 39.788 -1.133 RESID 3 (I): H 9.418 9.418 9.141 0.277 RESID 4 (N): N 123.919 123.919 126.075 -2.156 RESID 4 (N): HA 5.632 5.632 4.666 0.966 RESID 4 (N): CA 51.378 51.378 51.835 -0.457 RESID 4 (N): CB 41.037 41.037 39.277 1.760 RESID 4 (N): H 9.056 9.056 8.830 0.226 RESID 5 (N): N 120.944 120.944 124.706 -3.762 RESID 5 (N): HA 5.443 5.443 4.751 0.692 RESID 5 (N): CA 51.415 51.415 52.638 -1.223 RESID 5 (N): CB 39.813 39.813 38.372 1.441 RESID 5 (N): H 9.383 9.383 9.108 0.275 RESID 6 (L): N 120.594 120.594 123.173 -2.579 RESID 6 (L): HA 3.767 3.767 3.911 -0.144 RESID 6 (L): CA 59.699 59.699 58.993 0.706 RESID 6 (L): CB 40.805 40.805 41.700 -0.895 RESID 6 (L): H 8.531 8.531 9.271 -0.740 RESID 7 (K): N 118.212 118.212 118.336 -0.124 RESID 7 (K): HA 3.933 3.933 3.974 -0.041 RESID 7 (K): CA 60.263 60.263 59.229 1.034 RESID 7 (K): CB 32.303 32.303 31.382 0.921 RESID 7 (K): H 8.933 8.933 7.868 1.065 RESID 8 (L): N 116.414 116.414 120.286 -3.872 RESID 8 (L): HA 4.173 4.173 4.042 0.131 RESID 8 (L): CA 57.390 57.390 57.192 0.198 RESID 8 (L): CB 42.028 42.028 41.904 0.124 RESID 8 (L): H 7.667 7.667 7.581 0.086 RESID 9 (I): N 119.134 119.134 118.149 0.985 RESID 9 (I): HA 3.814 3.814 3.610 0.204 RESID 9 (I): CA 62.856 62.856 64.785 -1.929 RESID 9 (I): CB 36.462 36.462 37.742 -1.280 RESID 9 (I): H 8.226 8.226 8.569 -0.343 RESID 10 (R): N 120.162 120.162 119.964 0.198 RESID 10 (R): HA 3.901 3.901 3.842 0.059 RESID 10 (R): CA 60.727 60.727 60.006 0.721 RESID 10 (R): CB 28.499 28.499 30.282 -1.783 RESID 10 (R): H 9.260 9.260 8.557 0.703 RESID 11 (E): N 115.948 115.948 117.296 -1.348 RESID 11 (E): HA 4.173 4.173 4.138 0.035 RESID 11 (E): CA 59.386 59.386 58.862 0.524 RESID 11 (E): CB 28.914 28.914 29.258 -0.344 RESID 11 (E): H 8.701 8.701 7.862 0.839 RESID 12 (K): N 122.900 122.900 119.230 3.670 RESID 12 (K): HA 4.222 4.222 4.024 0.198 RESID 12 (K): CA 59.416 59.416 59.043 0.373 RESID 12 (K): CB 31.998 31.998 32.388 -0.390 RESID 12 (K): H 8.254 8.254 7.556 0.698 RESID 13 (K): N 116.385 116.385 115.323 1.062 RESID 13 (K): HA 4.297 4.297 4.321 -0.024 RESID 13 (K): CA 55.031 55.031 55.058 -0.027 RESID 13 (K): CB 31.549 31.549 31.955 -0.406 RESID 13 (K): H 7.809 7.809 7.508 0.301 RESID 14 (K): N 115.317 115.317 116.672 -1.355 RESID 14 (K): HA 3.982 3.982 3.946 0.036 RESID 14 (K): CA 56.888 56.888 56.836 0.052 RESID 14 (K): CB 28.286 28.286 29.088 -0.802 RESID 14 (K): H 8.069 8.069 8.222 -0.153 RESID 15 (I): N 118.431 118.431 121.263 -2.832 RESID 15 (I): HA 4.623 4.623 4.375 0.248 RESID 15 (I): CA 59.199 59.199 60.353 -1.154 RESID 15 (I): CB 40.896 40.896 40.138 0.758 RESID 15 (I): H 7.569 7.569 8.073 -0.504 RESID 16 (S): N 125.034 125.034 122.994 2.040 RESID 16 (S): HA 4.585 4.585 4.724 -0.139 RESID 16 (S): CA 57.004 57.004 57.460 -0.456 RESID 16 (S): CB 64.914 64.914 64.173 0.741 RESID 16 (S): H 9.440 9.440 9.552 -0.112 RESID 17 (Q): N 120.228 120.228 121.324 -1.096 RESID 17 (Q): HA 3.787 3.787 3.973 -0.186 RESID 17 (Q): CA 61.516 61.516 60.124 1.392 RESID 17 (Q): CB 29.051 29.051 28.404 0.647 RESID 17 (Q): H 9.527 9.527 8.952 0.575 RESID 18 (S): N 112.979 112.979 114.958 -1.979 RESID 18 (S): HA 4.531 4.531 4.050 0.481 RESID 18 (S): CA 62.872 62.872 61.697 1.175 RESID 18 (S): CB 65.338 65.338 62.177 3.161 RESID 18 (S): H 8.949 8.949 8.635 0.314 RESID 19 (E): N 124.147 124.147 121.892 2.255 RESID 19 (E): HA 4.107 4.107 4.102 0.005 RESID 19 (E): CA 58.613 58.613 58.709 -0.096 RESID 19 (E): CB 29.539 29.539 28.955 0.584 RESID 19 (E): H 8.331 8.331 8.412 -0.081 RESID 20 (L): N 119.943 119.943 122.332 -2.389 RESID 20 (L): HA 4.154 4.154 3.905 0.249 RESID 20 (L): CA 57.574 57.574 57.633 -0.058 RESID 20 (L): CB 41.005 41.005 41.378 -0.373 RESID 20 (L): H 8.314 8.314 8.085 0.229 RESID 21 (A): N 119.877 119.877 121.620 -1.743 RESID 21 (A): HA 3.724 3.724 3.904 -0.180 RESID 21 (A): CA 55.454 55.454 55.263 0.191 RESID 21 (A): CB 16.861 16.861 17.983 -1.122 RESID 21 (A): H 8.588 8.588 8.950 -0.362 RESID 22 (A): N 117.330 117.330 122.054 -4.724 RESID 22 (A): HA 4.264 4.264 3.945 0.319 RESID 22 (A): CA 54.609 54.609 54.906 -0.297 RESID 22 (A): CB 17.656 17.656 18.496 -0.840 RESID 22 (A): H 7.813 7.813 7.860 -0.047 RESID 23 (L): N 118.586 118.586 118.539 0.047 RESID 23 (L): HA 3.961 3.961 3.768 0.193 RESID 23 (L): CA 57.100 57.100 57.237 -0.137 RESID 23 (L): CB 41.424 41.424 41.128 0.296 RESID 23 (L): H 7.538 7.538 8.351 -0.813 RESID 24 (L): N 114.488 114.488 118.201 -3.713 RESID 24 (L): HA 4.264 4.264 4.286 -0.022 RESID 24 (L): CA 54.794 54.794 55.973 -1.179 RESID 24 (L): CB 43.433 43.433 42.626 0.807 RESID 24 (L): H 7.449 7.449 8.604 -1.155 RESID 25 (E): N 114.895 114.895 113.660 1.235 RESID 25 (E): HA 3.966 3.966 3.998 -0.032 RESID 25 (E): CA 57.148 57.148 57.266 -0.118 RESID 25 (E): CB 26.993 26.993 27.260 -0.267 RESID 25 (E): H 8.029 8.029 7.862 0.167 RESID 26 (V): N 109.738 109.738 113.188 -3.450 RESID 26 (V): HA 4.890 4.890 4.559 0.331 RESID 26 (V): CA 58.281 58.281 59.247 -0.966 RESID 26 (V): CB 35.295 35.295 34.640 0.655 RESID 26 (V): H 7.989 7.989 7.900 0.089 RESID 27 (S): N 114.381 114.381 115.466 -1.085 RESID 27 (S): HA 4.644 4.644 4.449 0.195 RESID 27 (S): CA 56.445 56.445 57.898 -1.453 RESID 27 (S): CB 62.251 62.251 64.400 -2.150 RESID 27 (S): H 8.618 8.618 8.538 0.080 RESID 28 (R): N 115.323 115.323 128.624 -13.301 RESID 28 (R): HA 3.748 3.748 4.006 -0.258 RESID 28 (R): CA 59.919 59.919 59.647 0.272 RESID 28 (R): CB 29.050 29.050 30.330 -1.280 RESID 28 (R): H 8.242 8.242 8.927 -0.685 RESID 29 (Q): N 117.343 117.343 116.659 0.684 RESID 29 (Q): HA 4.174 4.174 4.040 0.134 RESID 29 (Q): CA 59.085 59.085 58.697 0.388 RESID 29 (Q): CB 27.568 27.568 27.521 0.047 RESID 29 (Q): H 8.827 8.827 8.537 0.290 RESID 30 (T): N 119.996 119.996 117.368 2.628 RESID 30 (T): HA 4.434 4.434 4.327 0.107 RESID 30 (T): CA 67.621 67.621 66.310 1.311 RESID 30 (T): CB 66.513 66.513 68.678 -2.165 RESID 30 (T): H 8.132 8.132 8.052 0.080 RESID 31 (I): N 118.828 118.828 122.594 -3.766 RESID 31 (I): HA 3.786 3.786 3.761 0.025 RESID 31 (I): CA 61.029 61.029 63.846 -2.817 RESID 31 (I): CB 35.077 35.077 36.667 -1.590 RESID 31 (I): H 7.163 7.163 7.913 -0.750 RESID 32 (N): N 118.098 118.098 118.896 -0.798 RESID 32 (N): HA 4.355 4.355 4.396 -0.041 RESID 32 (N): CA 57.254 57.254 57.146 0.108 RESID 32 (N): CB 39.248 39.248 38.369 0.879 RESID 32 (N): H 8.656 8.656 8.522 0.134 RESID 33 (G): N 124.952 124.952 109.089 15.863 RESID 33 (G): CA 47.140 47.140 46.798 0.341 RESID 33 (G): H 8.643 8.643 8.372 0.271 RESID 34 (I): N 122.233 122.233 123.243 -1.010 RESID 34 (I): HA 4.304 4.304 3.895 0.409 RESID 34 (I): CA 64.804 64.804 64.505 0.299 RESID 34 (I): CB 38.286 38.286 38.290 -0.004 RESID 34 (I): H 8.203 8.203 8.165 0.038 RESID 35 (E): N 120.686 120.686 119.029 1.657 RESID 35 (E): HA 4.214 4.214 3.957 0.257 RESID 35 (E): CA 59.692 59.692 59.376 0.316 RESID 35 (E): CB 28.852 28.852 29.290 -0.438 RESID 35 (E): H 8.575 8.575 8.734 -0.159 RESID 36 (K): N 116.029 116.029 119.585 -3.556 RESID 36 (K): HA 4.521 4.521 4.035 0.485 RESID 36 (K): CA 55.507 55.507 59.745 -4.238 RESID 36 (K): CB 31.939 31.939 33.317 -1.378 RESID 36 (K): H 8.107 8.107 7.652 0.455 RESID 37 (N): N 114.692 114.692 109.977 4.715 RESID 37 (N): HA 4.749 4.749 4.741 0.008 RESID 37 (N): CA 54.788 54.788 52.986 1.802 RESID 37 (N): CB 36.949 36.949 38.501 -1.552 RESID 37 (N): H 8.240 8.240 7.924 0.316 RESID 38 (K): N 115.098 115.098 120.253 -5.155 RESID 38 (K): HA 4.436 4.436 4.099 0.337 RESID 38 (K): CA 56.178 56.178 59.218 -3.040 RESID 38 (K): CB 33.236 33.236 33.194 0.042 RESID 38 (K): H 8.727 8.727 8.512 0.215 RESID 39 (Y): N 117.011 117.011 112.913 4.098 RESID 39 (Y): HA 4.629 4.629 4.762 -0.133 RESID 39 (Y): CA 55.559 55.559 55.942 -0.383 RESID 39 (Y): CB 39.903 39.903 38.960 0.943 RESID 39 (Y): H 7.087 7.087 7.019 0.068 RESID 40 (N): N 123.595 123.595 120.718 2.877 RESID 40 (N): HA 5.253 5.253 5.012 0.241 RESID 40 (N): CA 49.772 49.772 50.822 -1.050 RESID 40 (N): CB 38.476 38.476 39.112 -0.636 RESID 40 (N): H 8.842 8.842 8.477 0.365 RESID 41 (P): HA 3.809 3.809 4.500 -0.691 RESID 41 (P): CA 62.529 62.529 62.674 -0.145 RESID 41 (P): CB 31.561 31.561 32.331 -0.770 RESID 42 (S): N 125.580 125.580 114.540 11.040 RESID 42 (S): HA 4.581 4.581 4.243 0.338 RESID 42 (S): CA 57.380 57.380 57.623 -0.243 RESID 42 (S): CB 64.562 64.562 64.032 0.530 RESID 42 (S): H 8.033 8.033 8.117 -0.084 RESID 43 (L): N 120.759 120.759 122.331 -1.572 RESID 43 (L): HA 3.914 3.914 4.054 -0.140 RESID 43 (L): CA 58.345 58.345 57.893 0.452 RESID 43 (L): CB 40.856 40.856 41.541 -0.685 RESID 43 (L): H 9.289 9.289 8.709 0.580 RESID 44 (Q): N 115.948 115.948 119.527 -3.579 RESID 44 (Q): HA 3.727 3.727 4.033 -0.306 RESID 44 (Q): CA 60.136 60.136 59.591 0.545 RESID 44 (Q): CB 28.250 28.250 28.625 -0.375 RESID 44 (Q): H 8.906 8.906 7.978 0.928 RESID 45 (L): N 119.419 119.419 118.988 0.431 RESID 45 (L): HA 3.925 3.925 4.023 -0.098 RESID 45 (L): CA 54.604 54.604 57.543 -2.939 RESID 45 (L): CB 40.627 40.627 41.522 -0.895 RESID 45 (L): H 8.078 8.078 8.107 -0.029 RESID 46 (A): N 120.544 120.544 122.245 -1.701 RESID 46 (A): HA 4.048 4.048 3.901 0.147 RESID 46 (A): CA 55.744 55.744 55.199 0.545 RESID 46 (A): CB 19.733 19.733 18.017 1.716 RESID 46 (A): H 8.518 8.518 8.736 -0.218 RESID 47 (L): N 116.461 116.461 118.928 -2.467 RESID 47 (L): HA 4.215 4.215 3.863 0.352 RESID 47 (L): CA 57.501 57.501 58.094 -0.594 RESID 47 (L): CB 41.086 41.086 41.628 -0.542 RESID 47 (L): H 8.676 8.676 8.611 0.065 RESID 48 (K): N 120.958 120.958 120.033 0.925 RESID 48 (K): HA 3.600 3.600 3.996 -0.396 RESID 48 (K): CA 59.929 59.929 59.968 -0.038 RESID 48 (K): CB 32.268 32.268 32.366 -0.098 RESID 48 (K): H 8.036 8.036 8.258 -0.222 RESID 49 (I): N 120.407 120.407 120.253 0.154 RESID 49 (I): HA 3.599 3.599 3.853 -0.254 RESID 49 (I): CA 67.202 67.202 65.703 1.499 RESID 49 (I): CB 37.653 37.653 37.998 -0.345 RESID 49 (I): H 8.779 8.779 8.172 0.607 RESID 50 (A): N 120.480 120.480 123.112 -2.632 RESID 50 (A): HA 4.079 4.079 4.098 -0.019 RESID 50 (A): CA 55.623 55.623 55.244 0.379 RESID 50 (A): CB 18.005 18.005 18.168 -0.163 RESID 50 (A): H 8.173 8.173 8.364 -0.191 RESID 51 (Y): N 117.118 117.118 120.386 -3.268 RESID 51 (Y): HA 4.365 4.365 3.974 0.391 RESID 51 (Y): CA 61.433 61.433 62.133 -0.700 RESID 51 (Y): CB 38.223 38.223 38.374 -0.151 RESID 51 (Y): H 8.169 8.169 8.532 -0.363 RESID 52 (Y): N 118.548 118.548 116.467 2.081 RESID 52 (Y): HA 4.321 4.321 4.056 0.265 RESID 52 (Y): CA 62.969 62.969 61.755 1.214 RESID 52 (Y): CB 37.478 37.478 38.294 -0.816 RESID 52 (Y): H 9.062 9.062 8.072 0.990 RESID 53 (L): N 115.380 115.380 116.590 -1.210 RESID 53 (L): HA 4.537 4.537 4.023 0.514 RESID 53 (L): CA 54.144 54.144 56.557 -2.413 RESID 53 (L): CB 40.096 40.096 41.964 -1.868 RESID 53 (L): H 8.394 8.394 8.438 -0.044 RESID 54 (N): N 122.105 122.105 114.705 7.400 RESID 54 (N): HA 4.456 4.456 4.304 0.152 RESID 54 (N): CA 53.791 53.791 53.704 0.087 RESID 54 (N): CB 37.758 37.758 37.571 0.188 RESID 54 (N): H 8.091 8.091 8.011 0.080 RESID 55 (T): N 114.964 114.964 114.855 0.109 RESID 55 (T): HA 4.947 4.947 4.758 0.189 RESID 55 (T): CA 60.062 60.062 60.271 -0.209 RESID 55 (T): CB 74.945 74.945 71.357 3.588 RESID 55 (T): H 8.248 8.248 8.038 0.210 RESID 56 (P): HA 4.610 4.610 4.610 0.000 RESID 56 (P): CA 62.842 62.842 62.498 0.344 RESID 56 (P): CB 31.946 31.946 32.544 -0.598 RESID 57 (L): N 127.597 127.597 125.060 2.537 RESID 57 (L): HA 4.071 4.071 4.126 -0.055 RESID 57 (L): CA 59.722 59.722 58.844 0.878 RESID 57 (L): CB 41.493 41.493 42.113 -0.620 RESID 57 (L): H 9.958 9.958 8.628 1.330 RESID 58 (E): N 123.260 123.260 118.931 4.329 RESID 58 (E): HA 4.886 4.886 4.372 0.514 RESID 58 (E): CA 58.517 58.517 59.072 -0.555 RESID 58 (E): CB 29.058 29.058 29.083 -0.025 RESID 58 (E): H 9.353 9.353 8.839 0.514 RESID 59 (D): N 117.681 117.681 118.578 -0.897 RESID 59 (D): HA 4.654 4.654 4.459 0.195 RESID 59 (D): CA 55.623 55.623 56.428 -0.805 RESID 59 (D): CB 39.991 39.991 41.157 -1.166 RESID 59 (D): H 8.012 8.012 7.672 0.340 RESID 60 (I): N 119.519 119.519 117.654 1.865 RESID 60 (I): HA 3.543 3.543 3.880 -0.337 RESID 60 (I): CA 63.906 63.906 64.053 -0.147 RESID 60 (I): CB 39.416 39.416 39.460 -0.044 RESID 60 (I): H 8.210 8.210 7.312 0.898 RESID 61 (F): N 116.030 116.030 118.391 -2.361 RESID 61 (F): HA 5.446 5.446 5.605 -0.159 RESID 61 (F): CA 55.821 55.821 55.976 -0.155 RESID 61 (F): CB 41.965 41.965 41.181 0.784 RESID 61 (F): H 8.530 8.530 8.875 -0.345 RESID 62 (Q): N 116.829 116.829 120.899 -4.070 RESID 62 (Q): HA 5.057 5.057 4.935 0.122 RESID 62 (Q): CA 53.989 53.989 53.513 0.476 RESID 62 (Q): CB 31.828 31.828 32.056 -0.228 RESID 62 (Q): H 8.737 8.737 9.022 -0.285 RESID 63 (W): N 125.623 125.623 125.904 -0.281 RESID 63 (W): HA 5.207 5.207 5.330 -0.123 RESID 63 (W): CA 56.531 56.531 56.325 0.206 RESID 63 (W): CB 30.704 30.704 30.921 -0.216 RESID 63 (W): H 9.464 9.464 8.833 0.631 RESID 64 (Q): N 127.029 127.029 123.968 3.061 RESID 64 (Q): HA 4.198 4.198 4.173 0.025 RESID 64 (Q): CA 51.502 51.502 52.135 -0.633 RESID 64 (Q): CB 30.673 30.673 29.529 1.144 RESID 64 (Q): H 7.977 7.977 8.922 -0.945 RESID 65 (P): HA 4.680 4.680 4.408 0.272 RESID 65 (P): CA 61.655 61.655 64.430 -2.775 RESID 65 (P): CB 31.500 31.500 32.348 -0.848 N HA C CA CB H RESID 3 (I): -19.064 0.202 ----- -0.149 -1.133 0.277 RESID 4 (N): -2.156 0.966 ----- -0.457 1.760 0.226 RESID 5 (N): -3.762 0.692 ----- -1.223 1.441 0.275 RESID 6 (L): -2.579 -0.144 ----- 0.706 -0.895 -0.740 RESID 7 (K): -0.124 -0.041 ----- 1.034 0.921 1.065 RESID 8 (L): -3.872 0.131 ----- 0.198 0.124 0.086 RESID 9 (I): 0.985 0.204 ----- -1.929 -1.280 -0.343 RESID 10 (R): 0.198 0.059 ----- 0.721 -1.783 0.703 RESID 11 (E): -1.348 0.035 ----- 0.524 -0.344 0.839 RESID 12 (K): 3.670 0.198 ----- 0.373 -0.390 0.698 RESID 13 (K): 1.062 -0.024 ----- -0.027 -0.406 0.301 RESID 14 (K): -1.355 0.036 ----- 0.052 -0.802 -0.153 RESID 15 (I): -2.832 0.248 ----- -1.154 0.758 -0.504 RESID 16 (S): 2.040 -0.139 ----- -0.456 0.741 -0.112 RESID 17 (Q): -1.096 -0.186 ----- 1.392 0.647 0.575 RESID 18 (S): -1.979 0.481 ----- 1.175 3.161 0.314 RESID 19 (E): 2.255 0.005 ----- -0.096 0.584 -0.081 RESID 20 (L): -2.389 0.249 ----- -0.058 -0.373 0.229 RESID 21 (A): -1.743 -0.180 ----- 0.191 -1.122 -0.362 RESID 22 (A): -4.724 0.319 ----- -0.297 -0.840 -0.047 RESID 23 (L): 0.047 0.193 ----- -0.137 0.296 -0.813 RESID 24 (L): -3.713 -0.022 ----- -1.179 0.807 -1.155 RESID 25 (E): 1.235 -0.032 ----- -0.118 -0.267 0.167 RESID 26 (V): -3.450 0.331 ----- -0.966 0.655 0.089 RESID 27 (S): -1.085 0.195 ----- -1.453 -2.150 0.080 RESID 28 (R): -13.301 -0.258 ----- 0.272 -1.280 -0.685 RESID 29 (Q): 0.684 0.134 ----- 0.388 0.047 0.290 RESID 30 (T): 2.628 0.107 ----- 1.311 -2.165 0.080 RESID 31 (I): -3.766 0.025 ----- -2.817 -1.590 -0.750 RESID 32 (N): -0.798 -0.041 ----- 0.108 0.879 0.134 RESID 33 (G): 15.863 ----- ----- 0.341 ----- 0.271 RESID 34 (I): -1.010 0.409 ----- 0.299 -0.004 0.038 RESID 35 (E): 1.657 0.257 ----- 0.316 -0.438 -0.159 RESID 36 (K): -3.556 0.485 ----- -4.238 -1.378 0.455 RESID 37 (N): 4.715 0.008 ----- 1.802 -1.552 0.316 RESID 38 (K): -5.155 0.337 ----- -3.040 0.042 0.215 RESID 39 (Y): 4.098 -0.133 ----- -0.383 0.943 0.068 RESID 40 (N): 2.877 0.241 ----- -1.050 -0.636 0.365 RESID 41 (P): ----- -0.691 ----- -0.145 -0.770 ----- RESID 42 (S): 11.040 0.338 ----- -0.243 0.530 -0.084 RESID 43 (L): -1.572 -0.140 ----- 0.452 -0.685 0.580 RESID 44 (Q): -3.579 -0.306 ----- 0.545 -0.375 0.928 RESID 45 (L): 0.431 -0.098 ----- -2.939 -0.895 -0.029 RESID 46 (A): -1.701 0.147 ----- 0.545 1.716 -0.218 RESID 47 (L): -2.467 0.352 ----- -0.594 -0.542 0.065 RESID 48 (K): 0.925 -0.396 ----- -0.038 -0.098 -0.222 RESID 49 (I): 0.154 -0.254 ----- 1.499 -0.345 0.607 RESID 50 (A): -2.632 -0.019 ----- 0.379 -0.163 -0.191 RESID 51 (Y): -3.268 0.391 ----- -0.700 -0.151 -0.363 RESID 52 (Y): 2.081 0.265 ----- 1.214 -0.816 0.990 RESID 53 (L): -1.210 0.514 ----- -2.413 -1.868 -0.044 RESID 54 (N): 7.400 0.152 ----- 0.087 0.188 0.080 RESID 55 (T): 0.109 0.189 ----- -0.209 3.588 0.210 RESID 56 (P): ----- 0.000 ----- 0.344 -0.598 ----- RESID 57 (L): 2.537 -0.055 ----- 0.878 -0.620 1.330 RESID 58 (E): 4.329 0.514 ----- -0.555 -0.025 0.514 RESID 59 (D): -0.897 0.195 ----- -0.805 -1.166 0.340 RESID 60 (I): 1.865 -0.337 ----- -0.147 -0.044 0.898 RESID 61 (F): -2.361 -0.159 ----- -0.155 0.784 -0.345 RESID 62 (Q): -4.070 0.122 ----- 0.476 -0.228 -0.285 RESID 63 (W): -0.281 -0.123 ----- 0.206 -0.216 0.631 RESID 64 (Q): 3.061 0.025 ----- -0.633 1.144 -0.945 RESID 65 (P): ----- 0.272 ----- -2.775 -0.848 ----- DATA CS_STAT_INFO N RMS: 4.683 ppm Count: 61 Average Difference: 0.471 +/- 4.698 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 65 Average Difference: -0.106 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 64 Average Difference: 0.229 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 63 Average Difference: 0.156 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 61 Average Difference: -0.134 +/- 0.531 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.756 2.633 RESID 2 (I): HA 5.121 5.121 5.065 0.056 RESID 2 (I): CA 60.173 60.173 59.120 1.053 RESID 2 (I): CB 39.132 39.132 39.309 -0.177 RESID 2 (I): H 9.112 9.112 7.747 1.365 RESID 3 (I): N 108.863 108.863 127.748 -18.885 RESID 3 (I): HA 4.433 4.433 4.169 0.264 RESID 3 (I): CA 60.154 60.154 60.675 -0.521 RESID 3 (I): CB 38.655 38.655 39.337 -0.682 RESID 3 (I): H 9.418 9.418 9.234 0.184 RESID 4 (N): N 123.919 123.919 126.209 -2.290 RESID 4 (N): HA 5.632 5.632 4.650 0.982 RESID 4 (N): CA 51.378 51.378 51.900 -0.522 RESID 4 (N): CB 41.037 41.037 38.982 2.055 RESID 4 (N): H 9.056 9.056 8.865 0.191 RESID 5 (N): N 120.944 120.944 125.239 -4.295 RESID 5 (N): HA 5.443 5.443 4.729 0.714 RESID 5 (N): CA 51.415 51.415 53.059 -1.644 RESID 5 (N): CB 39.813 39.813 38.237 1.576 RESID 5 (N): H 9.383 9.383 8.958 0.425 RESID 6 (L): N 120.594 120.594 123.307 -2.713 RESID 6 (L): HA 3.767 3.767 3.896 -0.129 RESID 6 (L): CA 59.699 59.699 59.011 0.688 RESID 6 (L): CB 40.805 40.805 41.687 -0.882 RESID 6 (L): H 8.531 8.531 9.202 -0.671 RESID 7 (K): N 118.212 118.212 117.792 0.420 RESID 7 (K): HA 3.933 3.933 4.236 -0.303 RESID 7 (K): CA 60.263 60.263 58.995 1.268 RESID 7 (K): CB 32.303 32.303 31.450 0.853 RESID 7 (K): H 8.933 8.933 7.715 1.218 RESID 8 (L): N 116.414 116.414 120.581 -4.167 RESID 8 (L): HA 4.173 4.173 4.022 0.151 RESID 8 (L): CA 57.390 57.390 57.392 -0.001 RESID 8 (L): CB 42.028 42.028 41.832 0.196 RESID 8 (L): H 7.667 7.667 7.553 0.114 RESID 9 (I): N 119.134 119.134 118.863 0.271 RESID 9 (I): HA 3.814 3.814 3.571 0.243 RESID 9 (I): CA 62.856 62.856 65.361 -2.505 RESID 9 (I): CB 36.462 36.462 37.577 -1.115 RESID 9 (I): H 8.226 8.226 8.445 -0.219 RESID 10 (R): N 120.162 120.162 120.180 -0.018 RESID 10 (R): HA 3.901 3.901 3.916 -0.015 RESID 10 (R): CA 60.727 60.727 60.092 0.635 RESID 10 (R): CB 28.499 28.499 30.139 -1.639 RESID 10 (R): H 9.260 9.260 8.756 0.504 RESID 11 (E): N 115.948 115.948 117.669 -1.721 RESID 11 (E): HA 4.173 4.173 4.141 0.032 RESID 11 (E): CA 59.386 59.386 58.799 0.587 RESID 11 (E): CB 28.914 28.914 29.091 -0.177 RESID 11 (E): H 8.701 8.701 8.169 0.532 RESID 12 (K): N 122.900 122.900 119.108 3.792 RESID 12 (K): HA 4.222 4.222 4.082 0.140 RESID 12 (K): CA 59.416 59.416 59.148 0.268 RESID 12 (K): CB 31.998 31.998 32.813 -0.815 RESID 12 (K): H 8.254 8.254 7.681 0.573 RESID 13 (K): N 116.385 116.385 115.136 1.249 RESID 13 (K): HA 4.297 4.297 4.340 -0.043 RESID 13 (K): CA 55.031 55.031 55.784 -0.753 RESID 13 (K): CB 31.549 31.549 32.620 -1.071 RESID 13 (K): H 7.809 7.809 7.780 0.029 RESID 14 (K): N 115.317 115.317 116.311 -0.994 RESID 14 (K): HA 3.982 3.982 3.935 0.047 RESID 14 (K): CA 56.888 56.888 56.858 0.030 RESID 14 (K): CB 28.286 28.286 29.783 -1.497 RESID 14 (K): H 8.069 8.069 7.331 0.738 RESID 15 (I): N 118.431 118.431 120.622 -2.191 RESID 15 (I): HA 4.623 4.623 4.285 0.338 RESID 15 (I): CA 59.199 59.199 59.723 -0.524 RESID 15 (I): CB 40.896 40.896 38.344 2.551 RESID 15 (I): H 7.569 7.569 7.968 -0.400 RESID 16 (S): N 125.034 125.034 122.511 2.523 RESID 16 (S): HA 4.585 4.585 4.469 0.116 RESID 16 (S): CA 57.004 57.004 57.525 -0.521 RESID 16 (S): CB 64.914 64.914 64.273 0.641 RESID 16 (S): H 9.440 9.440 8.147 1.293 RESID 17 (Q): N 120.228 120.228 127.412 -7.184 RESID 17 (Q): HA 3.787 3.787 4.003 -0.216 RESID 17 (Q): CA 61.516 61.516 60.036 1.480 RESID 17 (Q): CB 29.051 29.051 28.604 0.447 RESID 17 (Q): H 9.527 9.527 8.974 0.553 RESID 18 (S): N 112.979 112.979 115.340 -2.361 RESID 18 (S): HA 4.531 4.531 4.050 0.481 RESID 18 (S): CA 62.872 62.872 62.342 0.530 RESID 18 (S): CB 65.338 65.338 62.597 2.741 RESID 18 (S): H 8.949 8.949 8.156 0.793 RESID 19 (E): N 124.147 124.147 122.604 1.543 RESID 19 (E): HA 4.107 4.107 4.039 0.068 RESID 19 (E): CA 58.613 58.613 58.997 -0.384 RESID 19 (E): CB 29.539 29.539 29.697 -0.158 RESID 19 (E): H 8.331 8.331 7.595 0.736 RESID 20 (L): N 119.943 119.943 120.974 -1.031 RESID 20 (L): HA 4.154 4.154 3.953 0.201 RESID 20 (L): CA 57.574 57.574 57.853 -0.279 RESID 20 (L): CB 41.005 41.005 41.569 -0.564 RESID 20 (L): H 8.314 8.314 8.573 -0.259 RESID 21 (A): N 119.877 119.877 121.695 -1.818 RESID 21 (A): HA 3.724 3.724 3.932 -0.208 RESID 21 (A): CA 55.454 55.454 55.185 0.269 RESID 21 (A): CB 16.861 16.861 18.080 -1.219 RESID 21 (A): H 8.588 8.588 8.874 -0.286 RESID 22 (A): N 117.330 117.330 121.390 -4.060 RESID 22 (A): HA 4.264 4.264 3.984 0.280 RESID 22 (A): CA 54.609 54.609 54.742 -0.133 RESID 22 (A): CB 17.656 17.656 18.466 -0.810 RESID 22 (A): H 7.813 7.813 8.089 -0.276 RESID 23 (L): N 118.586 118.586 118.006 0.580 RESID 23 (L): HA 3.961 3.961 3.669 0.292 RESID 23 (L): CA 57.100 57.100 57.126 -0.026 RESID 23 (L): CB 41.424 41.424 41.188 0.236 RESID 23 (L): H 7.538 7.538 7.710 -0.172 RESID 24 (L): N 114.488 114.488 115.825 -1.337 RESID 24 (L): HA 4.264 4.264 4.464 -0.200 RESID 24 (L): CA 54.794 54.794 55.379 -0.585 RESID 24 (L): CB 43.433 43.433 42.099 1.334 RESID 24 (L): H 7.449 7.449 7.992 -0.543 RESID 25 (E): N 114.895 114.895 114.269 0.626 RESID 25 (E): HA 3.966 3.966 4.032 -0.066 RESID 25 (E): CA 57.148 57.148 57.543 -0.395 RESID 25 (E): CB 26.993 26.993 26.480 0.513 RESID 25 (E): H 8.029 8.029 7.858 0.171 RESID 26 (V): N 109.738 109.738 111.124 -1.386 RESID 26 (V): HA 4.890 4.890 4.618 0.272 RESID 26 (V): CA 58.281 58.281 59.204 -0.923 RESID 26 (V): CB 35.295 35.295 34.784 0.511 RESID 26 (V): H 7.989 7.989 7.845 0.144 RESID 27 (S): N 114.381 114.381 115.345 -0.964 RESID 27 (S): HA 4.644 4.644 4.477 0.167 RESID 27 (S): CA 56.445 56.445 57.583 -1.138 RESID 27 (S): CB 62.251 62.251 64.512 -2.261 RESID 27 (S): H 8.618 8.618 8.544 0.074 RESID 28 (R): N 115.323 115.323 126.941 -11.618 RESID 28 (R): HA 3.748 3.748 3.989 -0.241 RESID 28 (R): CA 59.919 59.919 59.555 0.364 RESID 28 (R): CB 29.050 29.050 30.241 -1.191 RESID 28 (R): H 8.242 8.242 8.938 -0.696 RESID 29 (Q): N 117.343 117.343 116.503 0.840 RESID 29 (Q): HA 4.174 4.174 4.030 0.144 RESID 29 (Q): CA 59.085 59.085 58.639 0.445 RESID 29 (Q): CB 27.568 27.568 27.364 0.204 RESID 29 (Q): H 8.827 8.827 8.023 0.804 RESID 30 (T): N 119.996 119.996 116.508 3.488 RESID 30 (T): HA 4.434 4.434 4.213 0.221 RESID 30 (T): CA 67.621 67.621 65.532 2.089 RESID 30 (T): CB 66.513 66.513 68.219 -1.706 RESID 30 (T): H 8.132 8.132 7.706 0.426 RESID 31 (I): N 118.828 118.828 122.514 -3.686 RESID 31 (I): HA 3.786 3.786 3.763 0.023 RESID 31 (I): CA 61.029 61.029 63.837 -2.808 RESID 31 (I): CB 35.077 35.077 36.829 -1.752 RESID 31 (I): H 7.163 7.163 7.622 -0.459 RESID 32 (N): N 118.098 118.098 119.030 -0.932 RESID 32 (N): HA 4.355 4.355 4.472 -0.117 RESID 32 (N): CA 57.254 57.254 55.854 1.400 RESID 32 (N): CB 39.248 39.248 37.823 1.425 RESID 32 (N): H 8.656 8.656 8.852 -0.196 RESID 33 (G): N 124.952 124.952 109.034 15.918 RESID 33 (G): CA 47.140 47.140 46.967 0.173 RESID 33 (G): H 8.643 8.643 8.732 -0.089 RESID 34 (I): N 122.233 122.233 123.368 -1.135 RESID 34 (I): HA 4.304 4.304 4.016 0.288 RESID 34 (I): CA 64.804 64.804 64.607 0.197 RESID 34 (I): CB 38.286 38.286 38.041 0.245 RESID 34 (I): H 8.203 8.203 7.632 0.571 RESID 35 (E): N 120.686 120.686 119.887 0.799 RESID 35 (E): HA 4.214 4.214 4.020 0.194 RESID 35 (E): CA 59.692 59.692 59.337 0.355 RESID 35 (E): CB 28.852 28.852 29.575 -0.723 RESID 35 (E): H 8.575 8.575 8.133 0.442 RESID 36 (K): N 116.029 116.029 115.988 0.041 RESID 36 (K): HA 4.521 4.521 4.279 0.242 RESID 36 (K): CA 55.507 55.507 55.500 0.007 RESID 36 (K): CB 31.939 31.939 32.038 -0.099 RESID 36 (K): H 8.107 8.107 8.060 0.047 RESID 37 (N): N 114.692 114.692 114.197 0.495 RESID 37 (N): HA 4.749 4.749 4.318 0.431 RESID 37 (N): CA 54.788 54.788 54.604 0.184 RESID 37 (N): CB 36.949 36.949 36.367 0.583 RESID 37 (N): H 8.240 8.240 7.959 0.281 RESID 38 (K): N 115.098 115.098 119.500 -4.402 RESID 38 (K): HA 4.436 4.436 4.055 0.381 RESID 38 (K): CA 56.178 56.178 58.694 -2.516 RESID 38 (K): CB 33.236 33.236 33.282 -0.046 RESID 38 (K): H 8.727 8.727 8.325 0.402 RESID 39 (Y): N 117.011 117.011 111.178 5.833 RESID 39 (Y): HA 4.629 4.629 4.736 -0.107 RESID 39 (Y): CA 55.559 55.559 55.915 -0.356 RESID 39 (Y): CB 39.903 39.903 39.102 0.800 RESID 39 (Y): H 7.087 7.087 7.137 -0.050 RESID 40 (N): N 123.595 123.595 120.344 3.251 RESID 40 (N): HA 5.253 5.253 4.906 0.347 RESID 40 (N): CA 49.772 49.772 51.094 -1.322 RESID 40 (N): CB 38.476 38.476 39.465 -0.988 RESID 40 (N): H 8.842 8.842 8.544 0.298 RESID 41 (P): HA 3.809 3.809 4.527 -0.718 RESID 41 (P): CA 62.529 62.529 62.690 -0.161 RESID 41 (P): CB 31.561 31.561 32.183 -0.622 RESID 42 (S): N 125.580 125.580 115.615 9.965 RESID 42 (S): HA 4.581 4.581 4.254 0.327 RESID 42 (S): CA 57.380 57.380 58.559 -1.179 RESID 42 (S): CB 64.562 64.562 63.975 0.587 RESID 42 (S): H 8.033 8.033 8.231 -0.198 RESID 43 (L): N 120.759 120.759 124.895 -4.136 RESID 43 (L): HA 3.914 3.914 4.017 -0.103 RESID 43 (L): CA 58.345 58.345 58.525 -0.180 RESID 43 (L): CB 40.856 40.856 41.593 -0.737 RESID 43 (L): H 9.289 9.289 8.737 0.552 RESID 44 (Q): N 115.948 115.948 118.763 -2.815 RESID 44 (Q): HA 3.727 3.727 4.071 -0.344 RESID 44 (Q): CA 60.136 60.136 59.316 0.821 RESID 44 (Q): CB 28.250 28.250 28.277 -0.027 RESID 44 (Q): H 8.906 8.906 8.583 0.323 RESID 45 (L): N 119.419 119.419 119.168 0.251 RESID 45 (L): HA 3.925 3.925 3.978 -0.053 RESID 45 (L): CA 54.604 54.604 57.449 -2.845 RESID 45 (L): CB 40.627 40.627 41.495 -0.868 RESID 45 (L): H 8.078 8.078 7.998 0.080 RESID 46 (A): N 120.544 120.544 122.402 -1.858 RESID 46 (A): HA 4.048 4.048 3.969 0.079 RESID 46 (A): CA 55.744 55.744 55.285 0.459 RESID 46 (A): CB 19.733 19.733 17.984 1.749 RESID 46 (A): H 8.518 8.518 8.829 -0.311 RESID 47 (L): N 116.461 116.461 118.799 -2.338 RESID 47 (L): HA 4.215 4.215 3.818 0.397 RESID 47 (L): CA 57.501 57.501 58.106 -0.605 RESID 47 (L): CB 41.086 41.086 41.554 -0.468 RESID 47 (L): H 8.676 8.676 8.428 0.248 RESID 48 (K): N 120.958 120.958 119.937 1.021 RESID 48 (K): HA 3.600 3.600 3.665 -0.065 RESID 48 (K): CA 59.929 59.929 59.612 0.317 RESID 48 (K): CB 32.268 32.268 32.210 0.058 RESID 48 (K): H 8.036 8.036 7.801 0.235 RESID 49 (I): N 120.407 120.407 120.453 -0.046 RESID 49 (I): HA 3.599 3.599 3.891 -0.292 RESID 49 (I): CA 67.202 67.202 65.756 1.446 RESID 49 (I): CB 37.653 37.653 37.950 -0.297 RESID 49 (I): H 8.779 8.779 8.412 0.367 RESID 50 (A): N 120.480 120.480 123.522 -3.042 RESID 50 (A): HA 4.079 4.079 4.093 -0.014 RESID 50 (A): CA 55.623 55.623 55.260 0.363 RESID 50 (A): CB 18.005 18.005 18.305 -0.300 RESID 50 (A): H 8.173 8.173 8.657 -0.484 RESID 51 (Y): N 117.118 117.118 120.018 -2.900 RESID 51 (Y): HA 4.365 4.365 3.985 0.380 RESID 51 (Y): CA 61.433 61.433 62.229 -0.796 RESID 51 (Y): CB 38.223 38.223 38.467 -0.244 RESID 51 (Y): H 8.169 8.169 8.157 0.012 RESID 52 (Y): N 118.548 118.548 116.713 1.835 RESID 52 (Y): HA 4.321 4.321 4.185 0.136 RESID 52 (Y): CA 62.969 62.969 60.846 2.123 RESID 52 (Y): CB 37.478 37.478 38.257 -0.779 RESID 52 (Y): H 9.062 9.062 7.978 1.084 RESID 53 (L): N 115.380 115.380 117.262 -1.882 RESID 53 (L): HA 4.537 4.537 4.076 0.461 RESID 53 (L): CA 54.144 54.144 56.782 -2.638 RESID 53 (L): CB 40.096 40.096 42.090 -1.994 RESID 53 (L): H 8.394 8.394 8.609 -0.215 RESID 54 (N): N 122.105 122.105 113.865 8.240 RESID 54 (N): HA 4.456 4.456 4.315 0.141 RESID 54 (N): CA 53.791 53.791 53.832 -0.041 RESID 54 (N): CB 37.758 37.758 37.157 0.600 RESID 54 (N): H 8.091 8.091 8.139 -0.048 RESID 55 (T): N 114.964 114.964 114.293 0.671 RESID 55 (T): HA 4.947 4.947 4.812 0.135 RESID 55 (T): CA 60.062 60.062 59.134 0.928 RESID 55 (T): CB 74.945 74.945 70.609 4.336 RESID 55 (T): H 8.248 8.248 7.807 0.441 RESID 56 (P): HA 4.610 4.610 4.558 0.052 RESID 56 (P): CA 62.842 62.842 62.826 0.016 RESID 56 (P): CB 31.946 31.946 32.614 -0.668 RESID 57 (L): N 127.597 127.597 124.940 2.657 RESID 57 (L): HA 4.071 4.071 4.069 0.002 RESID 57 (L): CA 59.722 59.722 58.898 0.824 RESID 57 (L): CB 41.493 41.493 42.092 -0.599 RESID 57 (L): H 9.958 9.958 8.613 1.345 RESID 58 (E): N 123.260 123.260 118.804 4.456 RESID 58 (E): HA 4.886 4.886 4.369 0.517 RESID 58 (E): CA 58.517 58.517 58.973 -0.456 RESID 58 (E): CB 29.058 29.058 29.076 -0.018 RESID 58 (E): H 9.353 9.353 8.800 0.553 RESID 59 (D): N 117.681 117.681 118.783 -1.102 RESID 59 (D): HA 4.654 4.654 4.430 0.224 RESID 59 (D): CA 55.623 55.623 56.434 -0.811 RESID 59 (D): CB 39.991 39.991 41.068 -1.077 RESID 59 (D): H 8.012 8.012 7.863 0.149 RESID 60 (I): N 119.519 119.519 117.125 2.394 RESID 60 (I): HA 3.543 3.543 3.836 -0.293 RESID 60 (I): CA 63.906 63.906 63.319 0.587 RESID 60 (I): CB 39.416 39.416 39.184 0.232 RESID 60 (I): H 8.210 8.210 7.202 1.008 RESID 61 (F): N 116.030 116.030 118.427 -2.397 RESID 61 (F): HA 5.446 5.446 5.774 -0.328 RESID 61 (F): CA 55.821 55.821 55.700 0.120 RESID 61 (F): CB 41.965 41.965 41.214 0.751 RESID 61 (F): H 8.530 8.530 8.705 -0.175 RESID 62 (Q): N 116.829 116.829 120.776 -3.947 RESID 62 (Q): HA 5.057 5.057 4.954 0.103 RESID 62 (Q): CA 53.989 53.989 53.741 0.248 RESID 62 (Q): CB 31.828 31.828 32.082 -0.254 RESID 62 (Q): H 8.737 8.737 8.765 -0.028 RESID 63 (W): N 125.623 125.623 124.862 0.761 RESID 63 (W): HA 5.207 5.207 5.377 -0.170 RESID 63 (W): CA 56.531 56.531 56.304 0.227 RESID 63 (W): CB 30.704 30.704 30.987 -0.283 RESID 63 (W): H 9.464 9.464 8.853 0.611 RESID 64 (Q): N 127.029 127.029 122.676 4.353 RESID 64 (Q): HA 4.198 4.198 4.474 -0.276 RESID 64 (Q): CA 51.502 51.502 52.482 -0.980 RESID 64 (Q): CB 30.673 30.673 30.263 0.410 RESID 64 (Q): H 7.977 7.977 8.977 -1.000 RESID 65 (P): HA 4.680 4.680 4.510 0.170 RESID 65 (P): CA 61.655 61.655 62.811 -1.156 RESID 65 (P): CB 31.500 31.500 32.320 -0.820 N HA C CA CB H RESID 3 (I): -18.885 0.264 ----- -0.521 -0.682 0.184 RESID 4 (N): -2.290 0.982 ----- -0.522 2.055 0.191 RESID 5 (N): -4.295 0.714 ----- -1.644 1.576 0.425 RESID 6 (L): -2.713 -0.129 ----- 0.688 -0.882 -0.671 RESID 7 (K): 0.420 -0.303 ----- 1.268 0.853 1.218 RESID 8 (L): -4.167 0.151 ----- -0.001 0.196 0.114 RESID 9 (I): 0.271 0.243 ----- -2.505 -1.115 -0.219 RESID 10 (R): -0.018 -0.015 ----- 0.635 -1.639 0.504 RESID 11 (E): -1.721 0.032 ----- 0.587 -0.177 0.532 RESID 12 (K): 3.792 0.140 ----- 0.268 -0.815 0.573 RESID 13 (K): 1.249 -0.043 ----- -0.753 -1.071 0.029 RESID 14 (K): -0.994 0.047 ----- 0.030 -1.497 0.738 RESID 15 (I): -2.191 0.338 ----- -0.524 2.551 -0.400 RESID 16 (S): 2.523 0.116 ----- -0.521 0.641 1.293 RESID 17 (Q): -7.184 -0.216 ----- 1.480 0.447 0.553 RESID 18 (S): -2.361 0.481 ----- 0.530 2.741 0.793 RESID 19 (E): 1.543 0.068 ----- -0.384 -0.158 0.736 RESID 20 (L): -1.031 0.201 ----- -0.279 -0.564 -0.259 RESID 21 (A): -1.818 -0.208 ----- 0.269 -1.219 -0.286 RESID 22 (A): -4.060 0.280 ----- -0.133 -0.810 -0.276 RESID 23 (L): 0.580 0.292 ----- -0.026 0.236 -0.172 RESID 24 (L): -1.337 -0.200 ----- -0.585 1.334 -0.543 RESID 25 (E): 0.626 -0.066 ----- -0.395 0.513 0.171 RESID 26 (V): -1.386 0.272 ----- -0.923 0.511 0.144 RESID 27 (S): -0.964 0.167 ----- -1.138 -2.261 0.074 RESID 28 (R): -11.618 -0.241 ----- 0.364 -1.191 -0.696 RESID 29 (Q): 0.840 0.144 ----- 0.445 0.204 0.804 RESID 30 (T): 3.488 0.221 ----- 2.089 -1.706 0.426 RESID 31 (I): -3.686 0.023 ----- -2.808 -1.752 -0.459 RESID 32 (N): -0.932 -0.117 ----- 1.400 1.425 -0.196 RESID 33 (G): 15.918 ----- ----- 0.173 ----- -0.089 RESID 34 (I): -1.135 0.288 ----- 0.197 0.245 0.571 RESID 35 (E): 0.799 0.194 ----- 0.355 -0.723 0.442 RESID 36 (K): 0.041 0.242 ----- 0.007 -0.099 0.047 RESID 37 (N): 0.495 0.431 ----- 0.184 0.583 0.281 RESID 38 (K): -4.402 0.381 ----- -2.516 -0.046 0.402 RESID 39 (Y): 5.833 -0.107 ----- -0.356 0.800 -0.050 RESID 40 (N): 3.251 0.347 ----- -1.322 -0.988 0.298 RESID 41 (P): ----- -0.718 ----- -0.161 -0.622 ----- RESID 42 (S): 9.965 0.327 ----- -1.179 0.587 -0.198 RESID 43 (L): -4.136 -0.103 ----- -0.180 -0.737 0.552 RESID 44 (Q): -2.815 -0.344 ----- 0.821 -0.027 0.323 RESID 45 (L): 0.251 -0.053 ----- -2.845 -0.868 0.080 RESID 46 (A): -1.858 0.079 ----- 0.459 1.749 -0.311 RESID 47 (L): -2.338 0.397 ----- -0.605 -0.468 0.248 RESID 48 (K): 1.021 -0.065 ----- 0.317 0.058 0.235 RESID 49 (I): -0.046 -0.292 ----- 1.446 -0.297 0.367 RESID 50 (A): -3.042 -0.014 ----- 0.363 -0.300 -0.484 RESID 51 (Y): -2.900 0.380 ----- -0.796 -0.244 0.012 RESID 52 (Y): 1.835 0.136 ----- 2.123 -0.779 1.084 RESID 53 (L): -1.882 0.461 ----- -2.638 -1.994 -0.215 RESID 54 (N): 8.240 0.141 ----- -0.041 0.600 -0.048 RESID 55 (T): 0.671 0.135 ----- 0.928 4.336 0.441 RESID 56 (P): ----- 0.052 ----- 0.016 -0.668 ----- RESID 57 (L): 2.657 0.002 ----- 0.824 -0.599 1.345 RESID 58 (E): 4.456 0.517 ----- -0.456 -0.018 0.553 RESID 59 (D): -1.102 0.224 ----- -0.811 -1.077 0.149 RESID 60 (I): 2.394 -0.293 ----- 0.587 0.232 1.008 RESID 61 (F): -2.397 -0.328 ----- 0.120 0.751 -0.175 RESID 62 (Q): -3.947 0.103 ----- 0.248 -0.254 -0.028 RESID 63 (W): 0.761 -0.170 ----- 0.227 -0.283 0.611 RESID 64 (Q): 4.353 -0.276 ----- -0.980 0.410 -1.000 RESID 65 (P): ----- 0.170 ----- -1.156 -0.820 ----- DATA CS_STAT_INFO N RMS: 4.639 ppm Count: 61 Average Difference: 0.406 +/- 4.660 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 65 Average Difference: -0.103 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 64 Average Difference: 0.144 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 63 Average Difference: 0.063 +/- 1.178 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 61 Average Difference: -0.215 +/- 0.517 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.923 2.466 RESID 2 (I): HA 5.121 5.121 5.054 0.067 RESID 2 (I): CA 60.173 60.173 59.046 1.127 RESID 2 (I): CB 39.132 39.132 38.867 0.265 RESID 2 (I): H 9.112 9.112 7.701 1.411 RESID 3 (I): N 108.863 108.863 128.192 -19.329 RESID 3 (I): HA 4.433 4.433 4.245 0.188 RESID 3 (I): CA 60.154 60.154 60.495 -0.341 RESID 3 (I): CB 38.655 38.655 39.508 -0.853 RESID 3 (I): H 9.418 9.418 9.333 0.085 RESID 4 (N): N 123.919 123.919 126.685 -2.766 RESID 4 (N): HA 5.632 5.632 5.310 0.322 RESID 4 (N): CA 51.378 51.378 52.009 -0.631 RESID 4 (N): CB 41.037 41.037 39.152 1.885 RESID 4 (N): H 9.056 9.056 8.960 0.096 RESID 5 (N): N 120.944 120.944 125.926 -4.982 RESID 5 (N): HA 5.443 5.443 4.828 0.615 RESID 5 (N): CA 51.415 51.415 52.889 -1.474 RESID 5 (N): CB 39.813 39.813 38.244 1.569 RESID 5 (N): H 9.383 9.383 9.417 -0.034 RESID 6 (L): N 120.594 120.594 123.271 -2.677 RESID 6 (L): HA 3.767 3.767 3.859 -0.092 RESID 6 (L): CA 59.699 59.699 59.206 0.493 RESID 6 (L): CB 40.805 40.805 41.620 -0.815 RESID 6 (L): H 8.531 8.531 9.465 -0.934 RESID 7 (K): N 118.212 118.212 117.587 0.625 RESID 7 (K): HA 3.933 3.933 4.014 -0.081 RESID 7 (K): CA 60.263 60.263 59.303 0.960 RESID 7 (K): CB 32.303 32.303 31.374 0.929 RESID 7 (K): H 8.933 8.933 7.973 0.960 RESID 8 (L): N 116.414 116.414 120.725 -4.311 RESID 8 (L): HA 4.173 4.173 4.024 0.149 RESID 8 (L): CA 57.390 57.390 57.396 -0.006 RESID 8 (L): CB 42.028 42.028 41.803 0.225 RESID 8 (L): H 7.667 7.667 7.584 0.083 RESID 9 (I): N 119.134 119.134 118.783 0.351 RESID 9 (I): HA 3.814 3.814 3.560 0.254 RESID 9 (I): CA 62.856 62.856 65.340 -2.484 RESID 9 (I): CB 36.462 36.462 37.610 -1.148 RESID 9 (I): H 8.226 8.226 8.730 -0.504 RESID 10 (R): N 120.162 120.162 120.238 -0.076 RESID 10 (R): HA 3.901 3.901 3.901 0.000 RESID 10 (R): CA 60.727 60.727 59.941 0.786 RESID 10 (R): CB 28.499 28.499 30.145 -1.646 RESID 10 (R): H 9.260 9.260 8.722 0.538 RESID 11 (E): N 115.948 115.948 117.820 -1.872 RESID 11 (E): HA 4.173 4.173 4.124 0.049 RESID 11 (E): CA 59.386 59.386 58.762 0.624 RESID 11 (E): CB 28.914 28.914 29.049 -0.135 RESID 11 (E): H 8.701 8.701 8.540 0.161 RESID 12 (K): N 122.900 122.900 120.185 2.715 RESID 12 (K): HA 4.222 4.222 4.028 0.194 RESID 12 (K): CA 59.416 59.416 59.557 -0.141 RESID 12 (K): CB 31.998 31.998 32.618 -0.620 RESID 12 (K): H 8.254 8.254 7.887 0.367 RESID 13 (K): N 116.385 116.385 115.120 1.265 RESID 13 (K): HA 4.297 4.297 4.360 -0.063 RESID 13 (K): CA 55.031 55.031 55.793 -0.762 RESID 13 (K): CB 31.549 31.549 32.218 -0.669 RESID 13 (K): H 7.809 7.809 7.544 0.265 RESID 14 (K): N 115.317 115.317 114.041 1.276 RESID 14 (K): HA 3.982 3.982 3.857 0.125 RESID 14 (K): CA 56.888 56.888 57.079 -0.191 RESID 14 (K): CB 28.286 28.286 29.245 -0.959 RESID 14 (K): H 8.069 8.069 7.754 0.315 RESID 15 (I): N 118.431 118.431 120.809 -2.378 RESID 15 (I): HA 4.623 4.623 4.080 0.543 RESID 15 (I): CA 59.199 59.199 61.325 -2.126 RESID 15 (I): CB 40.896 40.896 39.076 1.820 RESID 15 (I): H 7.569 7.569 7.701 -0.132 RESID 16 (S): N 125.034 125.034 122.591 2.443 RESID 16 (S): HA 4.585 4.585 4.504 0.081 RESID 16 (S): CA 57.004 57.004 58.103 -1.099 RESID 16 (S): CB 64.914 64.914 65.263 -0.349 RESID 16 (S): H 9.440 9.440 8.422 1.018 RESID 17 (Q): N 120.228 120.228 123.332 -3.104 RESID 17 (Q): HA 3.787 3.787 4.005 -0.218 RESID 17 (Q): CA 61.516 61.516 60.108 1.408 RESID 17 (Q): CB 29.051 29.051 28.504 0.547 RESID 17 (Q): H 9.527 9.527 9.006 0.521 RESID 18 (S): N 112.979 112.979 116.087 -3.108 RESID 18 (S): HA 4.531 4.531 4.088 0.443 RESID 18 (S): CA 62.872 62.872 62.496 0.376 RESID 18 (S): CB 65.338 65.338 62.459 2.879 RESID 18 (S): H 8.949 8.949 8.510 0.439 RESID 19 (E): N 124.147 124.147 122.405 1.742 RESID 19 (E): HA 4.107 4.107 4.044 0.063 RESID 19 (E): CA 58.613 58.613 59.366 -0.753 RESID 19 (E): CB 29.539 29.539 29.512 0.027 RESID 19 (E): H 8.331 8.331 8.530 -0.199 RESID 20 (L): N 119.943 119.943 120.549 -0.606 RESID 20 (L): HA 4.154 4.154 3.984 0.170 RESID 20 (L): CA 57.574 57.574 57.768 -0.194 RESID 20 (L): CB 41.005 41.005 41.558 -0.553 RESID 20 (L): H 8.314 8.314 8.332 -0.018 RESID 21 (A): N 119.877 119.877 121.673 -1.796 RESID 21 (A): HA 3.724 3.724 3.920 -0.196 RESID 21 (A): CA 55.454 55.454 55.135 0.319 RESID 21 (A): CB 16.861 16.861 18.090 -1.228 RESID 21 (A): H 8.588 8.588 8.947 -0.359 RESID 22 (A): N 117.330 117.330 121.695 -4.365 RESID 22 (A): HA 4.264 4.264 3.986 0.278 RESID 22 (A): CA 54.609 54.609 54.772 -0.163 RESID 22 (A): CB 17.656 17.656 18.401 -0.745 RESID 22 (A): H 7.813 7.813 8.224 -0.411 RESID 23 (L): N 118.586 118.586 119.120 -0.534 RESID 23 (L): HA 3.961 3.961 3.641 0.320 RESID 23 (L): CA 57.100 57.100 57.128 -0.028 RESID 23 (L): CB 41.424 41.424 41.233 0.191 RESID 23 (L): H 7.538 7.538 7.543 -0.005 RESID 24 (L): N 114.488 114.488 114.077 0.411 RESID 24 (L): HA 4.264 4.264 4.348 -0.084 RESID 24 (L): CA 54.794 54.794 55.285 -0.491 RESID 24 (L): CB 43.433 43.433 41.974 1.459 RESID 24 (L): H 7.449 7.449 7.556 -0.107 RESID 25 (E): N 114.895 114.895 116.247 -1.352 RESID 25 (E): HA 3.966 3.966 3.974 -0.008 RESID 25 (E): CA 57.148 57.148 57.285 -0.137 RESID 25 (E): CB 26.993 26.993 27.467 -0.474 RESID 25 (E): H 8.029 8.029 7.613 0.416 RESID 26 (V): N 109.738 109.738 111.722 -1.984 RESID 26 (V): HA 4.890 4.890 4.772 0.118 RESID 26 (V): CA 58.281 58.281 59.695 -1.414 RESID 26 (V): CB 35.295 35.295 35.177 0.118 RESID 26 (V): H 7.989 7.989 7.926 0.063 RESID 27 (S): N 114.381 114.381 116.095 -1.714 RESID 27 (S): HA 4.644 4.644 4.495 0.149 RESID 27 (S): CA 56.445 56.445 58.342 -1.897 RESID 27 (S): CB 62.251 62.251 64.185 -1.934 RESID 27 (S): H 8.618 8.618 8.408 0.210 RESID 28 (R): N 115.323 115.323 124.149 -8.826 RESID 28 (R): HA 3.748 3.748 3.997 -0.249 RESID 28 (R): CA 59.919 59.919 60.235 -0.316 RESID 28 (R): CB 29.050 29.050 29.991 -0.942 RESID 28 (R): H 8.242 8.242 8.947 -0.705 RESID 29 (Q): N 117.343 117.343 116.189 1.154 RESID 29 (Q): HA 4.174 4.174 4.079 0.095 RESID 29 (Q): CA 59.085 59.085 59.017 0.068 RESID 29 (Q): CB 27.568 27.568 27.701 -0.133 RESID 29 (Q): H 8.827 8.827 8.905 -0.078 RESID 30 (T): N 119.996 119.996 117.075 2.921 RESID 30 (T): HA 4.434 4.434 4.236 0.198 RESID 30 (T): CA 67.621 67.621 65.671 1.950 RESID 30 (T): CB 66.513 66.513 68.364 -1.851 RESID 30 (T): H 8.132 8.132 7.634 0.498 RESID 31 (I): N 118.828 118.828 122.732 -3.904 RESID 31 (I): HA 3.786 3.786 3.833 -0.047 RESID 31 (I): CA 61.029 61.029 63.725 -2.696 RESID 31 (I): CB 35.077 35.077 36.717 -1.640 RESID 31 (I): H 7.163 7.163 7.378 -0.215 RESID 32 (N): N 118.098 118.098 119.236 -1.138 RESID 32 (N): HA 4.355 4.355 4.365 -0.010 RESID 32 (N): CA 57.254 57.254 57.255 -0.001 RESID 32 (N): CB 39.248 39.248 38.336 0.912 RESID 32 (N): H 8.656 8.656 8.676 -0.020 RESID 33 (G): N 124.952 124.952 108.927 16.025 RESID 33 (G): CA 47.140 47.140 46.872 0.268 RESID 33 (G): H 8.643 8.643 8.686 -0.043 RESID 34 (I): N 122.233 122.233 122.924 -0.691 RESID 34 (I): HA 4.304 4.304 4.072 0.232 RESID 34 (I): CA 64.804 64.804 64.664 0.140 RESID 34 (I): CB 38.286 38.286 38.190 0.096 RESID 34 (I): H 8.203 8.203 7.716 0.487 RESID 35 (E): N 120.686 120.686 118.706 1.980 RESID 35 (E): HA 4.214 4.214 4.086 0.128 RESID 35 (E): CA 59.692 59.692 59.615 0.077 RESID 35 (E): CB 28.852 28.852 29.930 -1.078 RESID 35 (E): H 8.575 8.575 8.551 0.024 RESID 36 (K): N 116.029 116.029 119.106 -3.077 RESID 36 (K): HA 4.521 4.521 4.159 0.362 RESID 36 (K): CA 55.507 55.507 58.128 -2.621 RESID 36 (K): CB 31.939 31.939 32.836 -0.897 RESID 36 (K): H 8.107 8.107 8.567 -0.460 RESID 37 (N): N 114.692 114.692 113.351 1.341 RESID 37 (N): HA 4.749 4.749 4.820 -0.071 RESID 37 (N): CA 54.788 54.788 53.122 1.666 RESID 37 (N): CB 36.949 36.949 39.257 -2.308 RESID 37 (N): H 8.240 8.240 8.521 -0.281 RESID 38 (K): N 115.098 115.098 121.762 -6.664 RESID 38 (K): HA 4.436 4.436 4.082 0.354 RESID 38 (K): CA 56.178 56.178 58.637 -2.459 RESID 38 (K): CB 33.236 33.236 33.091 0.145 RESID 38 (K): H 8.727 8.727 7.938 0.789 RESID 39 (Y): N 117.011 117.011 112.167 4.844 RESID 39 (Y): HA 4.629 4.629 4.743 -0.114 RESID 39 (Y): CA 55.559 55.559 55.861 -0.302 RESID 39 (Y): CB 39.903 39.903 38.901 1.002 RESID 39 (Y): H 7.087 7.087 7.298 -0.211 RESID 40 (N): N 123.595 123.595 120.638 2.957 RESID 40 (N): HA 5.253 5.253 4.906 0.347 RESID 40 (N): CA 49.772 49.772 50.923 -1.151 RESID 40 (N): CB 38.476 38.476 39.037 -0.561 RESID 40 (N): H 8.842 8.842 8.450 0.392 RESID 41 (P): HA 3.809 3.809 4.680 -0.871 RESID 41 (P): CA 62.529 62.529 62.503 0.026 RESID 41 (P): CB 31.561 31.561 32.611 -1.050 RESID 42 (S): N 125.580 125.580 115.276 10.304 RESID 42 (S): HA 4.581 4.581 4.244 0.337 RESID 42 (S): CA 57.380 57.380 57.999 -0.619 RESID 42 (S): CB 64.562 64.562 64.278 0.284 RESID 42 (S): H 8.033 8.033 8.141 -0.108 RESID 43 (L): N 120.759 120.759 123.624 -2.865 RESID 43 (L): HA 3.914 3.914 4.040 -0.126 RESID 43 (L): CA 58.345 58.345 58.277 0.068 RESID 43 (L): CB 40.856 40.856 41.372 -0.516 RESID 43 (L): H 9.289 9.289 8.769 0.520 RESID 44 (Q): N 115.948 115.948 118.229 -2.281 RESID 44 (Q): HA 3.727 3.727 4.067 -0.340 RESID 44 (Q): CA 60.136 60.136 59.271 0.865 RESID 44 (Q): CB 28.250 28.250 28.331 -0.081 RESID 44 (Q): H 8.906 8.906 8.453 0.453 RESID 45 (L): N 119.419 119.419 120.491 -1.072 RESID 45 (L): HA 3.925 3.925 4.011 -0.086 RESID 45 (L): CA 54.604 54.604 57.621 -3.017 RESID 45 (L): CB 40.627 40.627 41.769 -1.142 RESID 45 (L): H 8.078 8.078 8.569 -0.491 RESID 46 (A): N 120.544 120.544 122.425 -1.881 RESID 46 (A): HA 4.048 4.048 4.268 -0.220 RESID 46 (A): CA 55.744 55.744 55.512 0.232 RESID 46 (A): CB 19.733 19.733 18.140 1.593 RESID 46 (A): H 8.518 8.518 8.790 -0.272 RESID 47 (L): N 116.461 116.461 118.693 -2.232 RESID 47 (L): HA 4.215 4.215 3.873 0.342 RESID 47 (L): CA 57.501 57.501 58.061 -0.560 RESID 47 (L): CB 41.086 41.086 41.615 -0.529 RESID 47 (L): H 8.676 8.676 8.332 0.344 RESID 48 (K): N 120.958 120.958 120.068 0.890 RESID 48 (K): HA 3.600 3.600 3.759 -0.159 RESID 48 (K): CA 59.929 59.929 59.769 0.160 RESID 48 (K): CB 32.268 32.268 32.320 -0.052 RESID 48 (K): H 8.036 8.036 8.057 -0.021 RESID 49 (I): N 120.407 120.407 120.470 -0.063 RESID 49 (I): HA 3.599 3.599 3.914 -0.315 RESID 49 (I): CA 67.202 67.202 65.813 1.389 RESID 49 (I): CB 37.653 37.653 37.927 -0.274 RESID 49 (I): H 8.779 8.779 8.571 0.208 RESID 50 (A): N 120.480 120.480 123.587 -3.107 RESID 50 (A): HA 4.079 4.079 3.978 0.101 RESID 50 (A): CA 55.623 55.623 55.401 0.222 RESID 50 (A): CB 18.005 18.005 18.184 -0.179 RESID 50 (A): H 8.173 8.173 8.543 -0.370 RESID 51 (Y): N 117.118 117.118 120.118 -3.000 RESID 51 (Y): HA 4.365 4.365 4.001 0.364 RESID 51 (Y): CA 61.433 61.433 62.037 -0.604 RESID 51 (Y): CB 38.223 38.223 38.388 -0.165 RESID 51 (Y): H 8.169 8.169 8.265 -0.096 RESID 52 (Y): N 118.548 118.548 116.252 2.296 RESID 52 (Y): HA 4.321 4.321 4.117 0.204 RESID 52 (Y): CA 62.969 62.969 60.970 1.999 RESID 52 (Y): CB 37.478 37.478 38.170 -0.692 RESID 52 (Y): H 9.062 9.062 8.080 0.982 RESID 53 (L): N 115.380 115.380 116.422 -1.042 RESID 53 (L): HA 4.537 4.537 4.063 0.474 RESID 53 (L): CA 54.144 54.144 56.681 -2.537 RESID 53 (L): CB 40.096 40.096 42.451 -2.355 RESID 53 (L): H 8.394 8.394 8.691 -0.297 RESID 54 (N): N 122.105 122.105 114.691 7.414 RESID 54 (N): HA 4.456 4.456 4.372 0.084 RESID 54 (N): CA 53.791 53.791 53.905 -0.114 RESID 54 (N): CB 37.758 37.758 37.304 0.454 RESID 54 (N): H 8.091 8.091 8.389 -0.298 RESID 55 (T): N 114.964 114.964 114.997 -0.033 RESID 55 (T): HA 4.947 4.947 4.703 0.244 RESID 55 (T): CA 60.062 60.062 59.639 0.423 RESID 55 (T): CB 74.945 74.945 71.516 3.429 RESID 55 (T): H 8.248 8.248 8.038 0.210 RESID 56 (P): HA 4.610 4.610 4.620 -0.010 RESID 56 (P): CA 62.842 62.842 62.503 0.339 RESID 56 (P): CB 31.946 31.946 32.650 -0.704 RESID 57 (L): N 127.597 127.597 124.894 2.703 RESID 57 (L): HA 4.071 4.071 4.025 0.046 RESID 57 (L): CA 59.722 59.722 58.634 1.088 RESID 57 (L): CB 41.493 41.493 42.119 -0.626 RESID 57 (L): H 9.958 9.958 8.559 1.399 RESID 58 (E): N 123.260 123.260 118.691 4.569 RESID 58 (E): HA 4.886 4.886 4.366 0.520 RESID 58 (E): CA 58.517 58.517 58.777 -0.260 RESID 58 (E): CB 29.058 29.058 29.000 0.058 RESID 58 (E): H 9.353 9.353 8.793 0.560 RESID 59 (D): N 117.681 117.681 118.700 -1.019 RESID 59 (D): HA 4.654 4.654 4.424 0.230 RESID 59 (D): CA 55.623 55.623 56.306 -0.683 RESID 59 (D): CB 39.991 39.991 41.058 -1.067 RESID 59 (D): H 8.012 8.012 7.701 0.311 RESID 60 (I): N 119.519 119.519 117.317 2.202 RESID 60 (I): HA 3.543 3.543 3.680 -0.137 RESID 60 (I): CA 63.906 63.906 63.614 0.291 RESID 60 (I): CB 39.416 39.416 38.868 0.548 RESID 60 (I): H 8.210 8.210 7.319 0.891 RESID 61 (F): N 116.030 116.030 118.124 -2.094 RESID 61 (F): HA 5.446 5.446 5.689 -0.243 RESID 61 (F): CA 55.821 55.821 55.094 0.727 RESID 61 (F): CB 41.965 41.965 40.215 1.750 RESID 61 (F): H 8.530 8.530 8.471 0.059 RESID 62 (Q): N 116.829 116.829 120.908 -4.079 RESID 62 (Q): HA 5.057 5.057 4.987 0.070 RESID 62 (Q): CA 53.989 53.989 53.668 0.321 RESID 62 (Q): CB 31.828 31.828 32.011 -0.183 RESID 62 (Q): H 8.737 8.737 9.097 -0.360 RESID 63 (W): N 125.623 125.623 124.969 0.654 RESID 63 (W): HA 5.207 5.207 5.514 -0.307 RESID 63 (W): CA 56.531 56.531 56.248 0.283 RESID 63 (W): CB 30.704 30.704 31.248 -0.544 RESID 63 (W): H 9.464 9.464 8.826 0.638 RESID 64 (Q): N 127.029 127.029 121.992 5.037 RESID 64 (Q): HA 4.198 4.198 4.290 -0.092 RESID 64 (Q): CA 51.502 51.502 52.410 -0.908 RESID 64 (Q): CB 30.673 30.673 29.654 1.019 RESID 64 (Q): H 7.977 7.977 8.796 -0.819 RESID 65 (P): HA 4.680 4.680 4.543 0.137 RESID 65 (P): CA 61.655 61.655 62.994 -1.339 RESID 65 (P): CB 31.500 31.500 32.141 -0.641 N HA C CA CB H RESID 3 (I): -19.329 0.188 ----- -0.341 -0.853 0.085 RESID 4 (N): -2.766 0.322 ----- -0.631 1.885 0.096 RESID 5 (N): -4.982 0.615 ----- -1.474 1.569 -0.034 RESID 6 (L): -2.677 -0.092 ----- 0.493 -0.815 -0.934 RESID 7 (K): 0.625 -0.081 ----- 0.960 0.929 0.960 RESID 8 (L): -4.311 0.149 ----- -0.006 0.225 0.083 RESID 9 (I): 0.351 0.254 ----- -2.484 -1.148 -0.504 RESID 10 (R): -0.076 0.000 ----- 0.786 -1.646 0.538 RESID 11 (E): -1.872 0.049 ----- 0.624 -0.135 0.161 RESID 12 (K): 2.715 0.194 ----- -0.141 -0.620 0.367 RESID 13 (K): 1.265 -0.063 ----- -0.762 -0.669 0.265 RESID 14 (K): 1.276 0.125 ----- -0.191 -0.959 0.315 RESID 15 (I): -2.378 0.543 ----- -2.126 1.820 -0.132 RESID 16 (S): 2.443 0.081 ----- -1.099 -0.349 1.018 RESID 17 (Q): -3.104 -0.218 ----- 1.408 0.547 0.521 RESID 18 (S): -3.108 0.443 ----- 0.376 2.879 0.439 RESID 19 (E): 1.742 0.063 ----- -0.753 0.027 -0.199 RESID 20 (L): -0.606 0.170 ----- -0.194 -0.553 -0.018 RESID 21 (A): -1.796 -0.196 ----- 0.319 -1.228 -0.359 RESID 22 (A): -4.365 0.278 ----- -0.163 -0.745 -0.411 RESID 23 (L): -0.534 0.320 ----- -0.028 0.191 -0.005 RESID 24 (L): 0.411 -0.084 ----- -0.491 1.459 -0.107 RESID 25 (E): -1.352 -0.008 ----- -0.137 -0.474 0.416 RESID 26 (V): -1.984 0.118 ----- -1.414 0.118 0.063 RESID 27 (S): -1.714 0.149 ----- -1.897 -1.934 0.210 RESID 28 (R): -8.826 -0.249 ----- -0.316 -0.942 -0.705 RESID 29 (Q): 1.154 0.095 ----- 0.068 -0.133 -0.078 RESID 30 (T): 2.921 0.198 ----- 1.950 -1.851 0.498 RESID 31 (I): -3.904 -0.047 ----- -2.696 -1.640 -0.215 RESID 32 (N): -1.138 -0.010 ----- -0.001 0.912 -0.020 RESID 33 (G): 16.025 ----- ----- 0.268 ----- -0.043 RESID 34 (I): -0.691 0.232 ----- 0.140 0.096 0.487 RESID 35 (E): 1.980 0.128 ----- 0.077 -1.078 0.024 RESID 36 (K): -3.077 0.362 ----- -2.621 -0.897 -0.460 RESID 37 (N): 1.341 -0.071 ----- 1.666 -2.308 -0.281 RESID 38 (K): -6.664 0.354 ----- -2.459 0.145 0.789 RESID 39 (Y): 4.844 -0.114 ----- -0.302 1.002 -0.211 RESID 40 (N): 2.957 0.347 ----- -1.151 -0.561 0.392 RESID 41 (P): ----- -0.871 ----- 0.026 -1.050 ----- RESID 42 (S): 10.304 0.337 ----- -0.619 0.284 -0.108 RESID 43 (L): -2.865 -0.126 ----- 0.068 -0.516 0.520 RESID 44 (Q): -2.281 -0.340 ----- 0.865 -0.081 0.453 RESID 45 (L): -1.072 -0.086 ----- -3.017 -1.142 -0.491 RESID 46 (A): -1.881 -0.220 ----- 0.232 1.593 -0.272 RESID 47 (L): -2.232 0.342 ----- -0.560 -0.529 0.344 RESID 48 (K): 0.890 -0.159 ----- 0.160 -0.052 -0.021 RESID 49 (I): -0.063 -0.315 ----- 1.389 -0.274 0.208 RESID 50 (A): -3.107 0.101 ----- 0.222 -0.179 -0.370 RESID 51 (Y): -3.000 0.364 ----- -0.604 -0.165 -0.096 RESID 52 (Y): 2.296 0.204 ----- 1.999 -0.692 0.982 RESID 53 (L): -1.042 0.474 ----- -2.537 -2.355 -0.297 RESID 54 (N): 7.414 0.084 ----- -0.114 0.454 -0.298 RESID 55 (T): -0.033 0.244 ----- 0.423 3.429 0.210 RESID 56 (P): ----- -0.010 ----- 0.339 -0.704 ----- RESID 57 (L): 2.703 0.046 ----- 1.088 -0.626 1.399 RESID 58 (E): 4.569 0.520 ----- -0.260 0.058 0.560 RESID 59 (D): -1.019 0.230 ----- -0.683 -1.067 0.311 RESID 60 (I): 2.202 -0.137 ----- 0.291 0.548 0.891 RESID 61 (F): -2.094 -0.243 ----- 0.727 1.750 0.059 RESID 62 (Q): -4.079 0.070 ----- 0.321 -0.183 -0.360 RESID 63 (W): 0.654 -0.307 ----- 0.283 -0.544 0.638 RESID 64 (Q): 5.037 -0.092 ----- -0.908 1.019 -0.819 RESID 65 (P): ----- 0.137 ----- -1.339 -0.641 ----- DATA CS_STAT_INFO N RMS: 4.550 ppm Count: 61 Average Difference: 0.417 +/- 4.568 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 65 Average Difference: -0.092 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 64 Average Difference: 0.247 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 63 Average Difference: 0.145 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 61 Average Difference: -0.129 +/- 0.493 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.918 2.471 RESID 2 (I): HA 5.121 5.121 5.002 0.119 RESID 2 (I): CA 60.173 60.173 59.324 0.849 RESID 2 (I): CB 39.132 39.132 39.076 0.056 RESID 2 (I): H 9.112 9.112 7.761 1.351 RESID 3 (I): N 108.863 108.863 128.685 -19.822 RESID 3 (I): HA 4.433 4.433 4.183 0.250 RESID 3 (I): CA 60.154 60.154 60.506 -0.352 RESID 3 (I): CB 38.655 38.655 39.658 -1.004 RESID 3 (I): H 9.418 9.418 9.383 0.035 RESID 4 (N): N 123.919 123.919 126.391 -2.472 RESID 4 (N): HA 5.632 5.632 4.914 0.718 RESID 4 (N): CA 51.378 51.378 52.365 -0.987 RESID 4 (N): CB 41.037 41.037 39.020 2.017 RESID 4 (N): H 9.056 9.056 8.893 0.163 RESID 5 (N): N 120.944 120.944 125.510 -4.566 RESID 5 (N): HA 5.443 5.443 4.819 0.624 RESID 5 (N): CA 51.415 51.415 52.880 -1.465 RESID 5 (N): CB 39.813 39.813 38.343 1.470 RESID 5 (N): H 9.383 9.383 9.241 0.142 RESID 6 (L): N 120.594 120.594 123.807 -3.213 RESID 6 (L): HA 3.767 3.767 3.862 -0.095 RESID 6 (L): CA 59.699 59.699 58.680 1.019 RESID 6 (L): CB 40.805 40.805 41.624 -0.819 RESID 6 (L): H 8.531 8.531 8.967 -0.436 RESID 7 (K): N 118.212 118.212 118.425 -0.213 RESID 7 (K): HA 3.933 3.933 3.998 -0.065 RESID 7 (K): CA 60.263 60.263 59.420 0.843 RESID 7 (K): CB 32.303 32.303 31.506 0.797 RESID 7 (K): H 8.933 8.933 7.775 1.158 RESID 8 (L): N 116.414 116.414 120.658 -4.244 RESID 8 (L): HA 4.173 4.173 4.027 0.146 RESID 8 (L): CA 57.390 57.390 57.335 0.055 RESID 8 (L): CB 42.028 42.028 41.887 0.141 RESID 8 (L): H 7.667 7.667 7.544 0.123 RESID 9 (I): N 119.134 119.134 119.170 -0.036 RESID 9 (I): HA 3.814 3.814 3.545 0.269 RESID 9 (I): CA 62.856 62.856 65.490 -2.634 RESID 9 (I): CB 36.462 36.462 37.525 -1.063 RESID 9 (I): H 8.226 8.226 8.696 -0.470 RESID 10 (R): N 120.162 120.162 119.802 0.360 RESID 10 (R): HA 3.901 3.901 3.834 0.067 RESID 10 (R): CA 60.727 60.727 59.996 0.731 RESID 10 (R): CB 28.499 28.499 30.178 -1.679 RESID 10 (R): H 9.260 9.260 8.762 0.498 RESID 11 (E): N 115.948 115.948 118.527 -2.579 RESID 11 (E): HA 4.173 4.173 4.110 0.063 RESID 11 (E): CA 59.386 59.386 59.118 0.268 RESID 11 (E): CB 28.914 28.914 29.021 -0.107 RESID 11 (E): H 8.701 8.701 7.863 0.838 RESID 12 (K): N 122.900 122.900 120.557 2.343 RESID 12 (K): HA 4.222 4.222 4.085 0.137 RESID 12 (K): CA 59.416 59.416 59.191 0.225 RESID 12 (K): CB 31.998 31.998 32.573 -0.575 RESID 12 (K): H 8.254 8.254 8.162 0.091 RESID 13 (K): N 116.385 116.385 114.628 1.757 RESID 13 (K): HA 4.297 4.297 4.403 -0.106 RESID 13 (K): CA 55.031 55.031 55.510 -0.479 RESID 13 (K): CB 31.549 31.549 32.920 -1.371 RESID 13 (K): H 7.809 7.809 7.668 0.141 RESID 14 (K): N 115.317 115.317 117.228 -1.911 RESID 14 (K): HA 3.982 3.982 3.972 0.010 RESID 14 (K): CA 56.888 56.888 56.872 0.016 RESID 14 (K): CB 28.286 28.286 30.079 -1.793 RESID 14 (K): H 8.069 8.069 7.299 0.770 RESID 15 (I): N 118.431 118.431 120.554 -2.123 RESID 15 (I): HA 4.623 4.623 4.059 0.564 RESID 15 (I): CA 59.199 59.199 59.719 -0.520 RESID 15 (I): CB 40.896 40.896 38.438 2.458 RESID 15 (I): H 7.569 7.569 8.270 -0.701 RESID 16 (S): N 125.034 125.034 123.138 1.896 RESID 16 (S): HA 4.585 4.585 4.514 0.071 RESID 16 (S): CA 57.004 57.004 58.979 -1.975 RESID 16 (S): CB 64.914 64.914 64.026 0.888 RESID 16 (S): H 9.440 9.440 8.533 0.907 RESID 17 (Q): N 120.228 120.228 123.873 -3.645 RESID 17 (Q): HA 3.787 3.787 3.983 -0.196 RESID 17 (Q): CA 61.516 61.516 59.806 1.710 RESID 17 (Q): CB 29.051 29.051 28.557 0.494 RESID 17 (Q): H 9.527 9.527 8.969 0.558 RESID 18 (S): N 112.979 112.979 114.706 -1.727 RESID 18 (S): HA 4.531 4.531 4.090 0.441 RESID 18 (S): CA 62.872 62.872 61.401 1.472 RESID 18 (S): CB 65.338 65.338 62.292 3.046 RESID 18 (S): H 8.949 8.949 8.573 0.376 RESID 19 (E): N 124.147 124.147 122.424 1.723 RESID 19 (E): HA 4.107 4.107 4.097 0.010 RESID 19 (E): CA 58.613 58.613 59.467 -0.854 RESID 19 (E): CB 29.539 29.539 29.201 0.338 RESID 19 (E): H 8.331 8.331 8.039 0.292 RESID 20 (L): N 119.943 119.943 120.705 -0.762 RESID 20 (L): HA 4.154 4.154 3.924 0.230 RESID 20 (L): CA 57.574 57.574 57.932 -0.358 RESID 20 (L): CB 41.005 41.005 41.458 -0.453 RESID 20 (L): H 8.314 8.314 8.317 -0.003 RESID 21 (A): N 119.877 119.877 122.060 -2.183 RESID 21 (A): HA 3.724 3.724 3.900 -0.176 RESID 21 (A): CA 55.454 55.454 55.249 0.205 RESID 21 (A): CB 16.861 16.861 18.022 -1.161 RESID 21 (A): H 8.588 8.588 8.663 -0.075 RESID 22 (A): N 117.330 117.330 121.806 -4.476 RESID 22 (A): HA 4.264 4.264 4.073 0.191 RESID 22 (A): CA 54.609 54.609 54.548 0.061 RESID 22 (A): CB 17.656 17.656 18.515 -0.859 RESID 22 (A): H 7.813 7.813 8.258 -0.445 RESID 23 (L): N 118.586 118.586 118.509 0.077 RESID 23 (L): HA 3.961 3.961 3.657 0.304 RESID 23 (L): CA 57.100 57.100 57.120 -0.020 RESID 23 (L): CB 41.424 41.424 41.370 0.054 RESID 23 (L): H 7.538 7.538 8.227 -0.689 RESID 24 (L): N 114.488 114.488 115.734 -1.246 RESID 24 (L): HA 4.264 4.264 4.279 -0.015 RESID 24 (L): CA 54.794 54.794 55.871 -1.077 RESID 24 (L): CB 43.433 43.433 41.895 1.538 RESID 24 (L): H 7.449 7.449 8.235 -0.786 RESID 25 (E): N 114.895 114.895 115.780 -0.885 RESID 25 (E): HA 3.966 3.966 4.029 -0.063 RESID 25 (E): CA 57.148 57.148 57.635 -0.486 RESID 25 (E): CB 26.993 26.993 27.402 -0.409 RESID 25 (E): H 8.029 8.029 7.669 0.360 RESID 26 (V): N 109.738 109.738 113.734 -3.996 RESID 26 (V): HA 4.890 4.890 4.708 0.182 RESID 26 (V): CA 58.281 58.281 59.314 -1.033 RESID 26 (V): CB 35.295 35.295 34.768 0.527 RESID 26 (V): H 7.989 7.989 8.153 -0.164 RESID 27 (S): N 114.381 114.381 116.493 -2.112 RESID 27 (S): HA 4.644 4.644 4.481 0.163 RESID 27 (S): CA 56.445 56.445 58.662 -2.217 RESID 27 (S): CB 62.251 62.251 63.975 -1.724 RESID 27 (S): H 8.618 8.618 8.480 0.138 RESID 28 (R): N 115.323 115.323 125.191 -9.868 RESID 28 (R): HA 3.748 3.748 3.940 -0.192 RESID 28 (R): CA 59.919 59.919 60.298 -0.379 RESID 28 (R): CB 29.050 29.050 29.913 -0.863 RESID 28 (R): H 8.242 8.242 8.933 -0.691 RESID 29 (Q): N 117.343 117.343 115.877 1.466 RESID 29 (Q): HA 4.174 4.174 4.044 0.130 RESID 29 (Q): CA 59.085 59.085 58.947 0.138 RESID 29 (Q): CB 27.568 27.568 27.808 -0.239 RESID 29 (Q): H 8.827 8.827 8.925 -0.098 RESID 30 (T): N 119.996 119.996 117.185 2.811 RESID 30 (T): HA 4.434 4.434 4.276 0.158 RESID 30 (T): CA 67.621 67.621 65.752 1.869 RESID 30 (T): CB 66.513 66.513 68.670 -2.157 RESID 30 (T): H 8.132 8.132 7.874 0.258 RESID 31 (I): N 118.828 118.828 122.765 -3.937 RESID 31 (I): HA 3.786 3.786 3.808 -0.022 RESID 31 (I): CA 61.029 61.029 63.069 -2.040 RESID 31 (I): CB 35.077 35.077 36.663 -1.586 RESID 31 (I): H 7.163 7.163 7.672 -0.509 RESID 32 (N): N 118.098 118.098 119.033 -0.935 RESID 32 (N): HA 4.355 4.355 4.356 -0.001 RESID 32 (N): CA 57.254 57.254 56.302 0.952 RESID 32 (N): CB 39.248 39.248 38.263 0.985 RESID 32 (N): H 8.656 8.656 9.021 -0.365 RESID 33 (G): N 124.952 124.952 108.793 16.159 RESID 33 (G): CA 47.140 47.140 46.569 0.570 RESID 33 (G): H 8.643 8.643 8.539 0.104 RESID 34 (I): N 122.233 122.233 123.340 -1.107 RESID 34 (I): HA 4.304 4.304 4.292 0.012 RESID 34 (I): CA 64.804 64.804 64.858 -0.054 RESID 34 (I): CB 38.286 38.286 38.314 -0.028 RESID 34 (I): H 8.203 8.203 8.142 0.061 RESID 35 (E): N 120.686 120.686 117.509 3.177 RESID 35 (E): HA 4.214 4.214 4.109 0.105 RESID 35 (E): CA 59.692 59.692 58.908 0.784 RESID 35 (E): CB 28.852 28.852 29.888 -1.036 RESID 35 (E): H 8.575 8.575 8.476 0.099 RESID 36 (K): N 116.029 116.029 117.369 -1.340 RESID 36 (K): HA 4.521 4.521 4.393 0.128 RESID 36 (K): CA 55.507 55.507 55.048 0.459 RESID 36 (K): CB 31.939 31.939 33.471 -1.532 RESID 36 (K): H 8.107 8.107 7.512 0.595 RESID 37 (N): N 114.692 114.692 116.254 -1.562 RESID 37 (N): HA 4.749 4.749 4.582 0.167 RESID 37 (N): CA 54.788 54.788 53.637 1.151 RESID 37 (N): CB 36.949 36.949 37.925 -0.976 RESID 37 (N): H 8.240 8.240 8.658 -0.418 RESID 38 (K): N 115.098 115.098 120.772 -5.674 RESID 38 (K): HA 4.436 4.436 3.963 0.473 RESID 38 (K): CA 56.178 56.178 58.467 -2.289 RESID 38 (K): CB 33.236 33.236 32.777 0.459 RESID 38 (K): H 8.727 8.727 7.723 1.004 RESID 39 (Y): N 117.011 117.011 111.817 5.194 RESID 39 (Y): HA 4.629 4.629 4.745 -0.116 RESID 39 (Y): CA 55.559 55.559 55.129 0.430 RESID 39 (Y): CB 39.903 39.903 38.525 1.379 RESID 39 (Y): H 7.087 7.087 7.368 -0.281 RESID 40 (N): N 123.595 123.595 120.704 2.891 RESID 40 (N): HA 5.253 5.253 4.955 0.298 RESID 40 (N): CA 49.772 49.772 51.040 -1.268 RESID 40 (N): CB 38.476 38.476 39.185 -0.709 RESID 40 (N): H 8.842 8.842 8.467 0.375 RESID 41 (P): HA 3.809 3.809 4.488 -0.679 RESID 41 (P): CA 62.529 62.529 62.426 0.103 RESID 41 (P): CB 31.561 31.561 32.328 -0.767 RESID 42 (S): N 125.580 125.580 115.388 10.192 RESID 42 (S): HA 4.581 4.581 4.283 0.298 RESID 42 (S): CA 57.380 57.380 57.866 -0.486 RESID 42 (S): CB 64.562 64.562 64.215 0.347 RESID 42 (S): H 8.033 8.033 8.097 -0.064 RESID 43 (L): N 120.759 120.759 123.985 -3.226 RESID 43 (L): HA 3.914 3.914 4.018 -0.104 RESID 43 (L): CA 58.345 58.345 58.379 -0.034 RESID 43 (L): CB 40.856 40.856 41.437 -0.581 RESID 43 (L): H 9.289 9.289 8.728 0.561 RESID 44 (Q): N 115.948 115.948 117.393 -1.445 RESID 44 (Q): HA 3.727 3.727 4.056 -0.329 RESID 44 (Q): CA 60.136 60.136 59.375 0.761 RESID 44 (Q): CB 28.250 28.250 28.177 0.073 RESID 44 (Q): H 8.906 8.906 8.763 0.143 RESID 45 (L): N 119.419 119.419 120.237 -0.818 RESID 45 (L): HA 3.925 3.925 3.996 -0.071 RESID 45 (L): CA 54.604 54.604 57.429 -2.825 RESID 45 (L): CB 40.627 40.627 41.619 -0.992 RESID 45 (L): H 8.078 8.078 7.460 0.618 RESID 46 (A): N 120.544 120.544 122.349 -1.805 RESID 46 (A): HA 4.048 4.048 4.025 0.023 RESID 46 (A): CA 55.744 55.744 55.306 0.438 RESID 46 (A): CB 19.733 19.733 18.010 1.723 RESID 46 (A): H 8.518 8.518 8.701 -0.183 RESID 47 (L): N 116.461 116.461 118.921 -2.460 RESID 47 (L): HA 4.215 4.215 3.888 0.327 RESID 47 (L): CA 57.501 57.501 58.098 -0.597 RESID 47 (L): CB 41.086 41.086 41.665 -0.579 RESID 47 (L): H 8.676 8.676 8.482 0.194 RESID 48 (K): N 120.958 120.958 120.016 0.942 RESID 48 (K): HA 3.600 3.600 4.029 -0.429 RESID 48 (K): CA 59.929 59.929 59.937 -0.008 RESID 48 (K): CB 32.268 32.268 32.416 -0.148 RESID 48 (K): H 8.036 8.036 8.302 -0.266 RESID 49 (I): N 120.407 120.407 120.258 0.149 RESID 49 (I): HA 3.599 3.599 3.868 -0.269 RESID 49 (I): CA 67.202 67.202 65.707 1.495 RESID 49 (I): CB 37.653 37.653 38.002 -0.349 RESID 49 (I): H 8.779 8.779 8.524 0.255 RESID 50 (A): N 120.480 120.480 123.082 -2.602 RESID 50 (A): HA 4.079 4.079 4.072 0.007 RESID 50 (A): CA 55.623 55.623 55.273 0.350 RESID 50 (A): CB 18.005 18.005 18.144 -0.139 RESID 50 (A): H 8.173 8.173 8.377 -0.204 RESID 51 (Y): N 117.118 117.118 120.305 -3.187 RESID 51 (Y): HA 4.365 4.365 4.003 0.362 RESID 51 (Y): CA 61.433 61.433 62.294 -0.861 RESID 51 (Y): CB 38.223 38.223 38.441 -0.218 RESID 51 (Y): H 8.169 8.169 8.276 -0.107 RESID 52 (Y): N 118.548 118.548 117.023 1.525 RESID 52 (Y): HA 4.321 4.321 4.144 0.177 RESID 52 (Y): CA 62.969 62.969 61.723 1.246 RESID 52 (Y): CB 37.478 37.478 38.594 -1.116 RESID 52 (Y): H 9.062 9.062 7.977 1.085 RESID 53 (L): N 115.380 115.380 117.529 -2.149 RESID 53 (L): HA 4.537 4.537 4.049 0.488 RESID 53 (L): CA 54.144 54.144 56.724 -2.580 RESID 53 (L): CB 40.096 40.096 42.029 -1.933 RESID 53 (L): H 8.394 8.394 8.621 -0.227 RESID 54 (N): N 122.105 122.105 113.287 8.818 RESID 54 (N): HA 4.456 4.456 4.327 0.129 RESID 54 (N): CA 53.791 53.791 53.612 0.179 RESID 54 (N): CB 37.758 37.758 36.613 1.145 RESID 54 (N): H 8.091 8.091 8.293 -0.202 RESID 55 (T): N 114.964 114.964 114.707 0.257 RESID 55 (T): HA 4.947 4.947 4.706 0.241 RESID 55 (T): CA 60.062 60.062 59.460 0.602 RESID 55 (T): CB 74.945 74.945 70.906 4.039 RESID 55 (T): H 8.248 8.248 7.964 0.284 RESID 56 (P): HA 4.610 4.610 4.472 0.138 RESID 56 (P): CA 62.842 62.842 62.452 0.390 RESID 56 (P): CB 31.946 31.946 32.403 -0.457 RESID 57 (L): N 127.597 127.597 125.750 1.847 RESID 57 (L): HA 4.071 4.071 4.125 -0.054 RESID 57 (L): CA 59.722 59.722 58.744 0.978 RESID 57 (L): CB 41.493 41.493 42.201 -0.708 RESID 57 (L): H 9.958 9.958 8.590 1.368 RESID 58 (E): N 123.260 123.260 118.745 4.515 RESID 58 (E): HA 4.886 4.886 4.303 0.583 RESID 58 (E): CA 58.517 58.517 59.158 -0.641 RESID 58 (E): CB 29.058 29.058 29.071 -0.013 RESID 58 (E): H 9.353 9.353 8.588 0.765 RESID 59 (D): N 117.681 117.681 117.129 0.552 RESID 59 (D): HA 4.654 4.654 4.425 0.229 RESID 59 (D): CA 55.623 55.623 56.636 -1.012 RESID 59 (D): CB 39.991 39.991 40.811 -0.820 RESID 59 (D): H 8.012 8.012 7.685 0.327 RESID 60 (I): N 119.519 119.519 116.272 3.247 RESID 60 (I): HA 3.543 3.543 3.734 -0.191 RESID 60 (I): CA 63.906 63.906 63.420 0.486 RESID 60 (I): CB 39.416 39.416 38.917 0.499 RESID 60 (I): H 8.210 8.210 7.146 1.064 RESID 61 (F): N 116.030 116.030 118.164 -2.134 RESID 61 (F): HA 5.446 5.446 5.651 -0.205 RESID 61 (F): CA 55.821 55.821 55.782 0.039 RESID 61 (F): CB 41.965 41.965 40.874 1.091 RESID 61 (F): H 8.530 8.530 8.746 -0.216 RESID 62 (Q): N 116.829 116.829 120.733 -3.904 RESID 62 (Q): HA 5.057 5.057 4.907 0.150 RESID 62 (Q): CA 53.989 53.989 53.773 0.216 RESID 62 (Q): CB 31.828 31.828 31.507 0.321 RESID 62 (Q): H 8.737 8.737 9.186 -0.449 RESID 63 (W): N 125.623 125.623 126.679 -1.056 RESID 63 (W): HA 5.207 5.207 5.183 0.024 RESID 63 (W): CA 56.531 56.531 56.914 -0.384 RESID 63 (W): CB 30.704 30.704 30.961 -0.257 RESID 63 (W): H 9.464 9.464 8.844 0.620 RESID 64 (Q): N 127.029 127.029 123.801 3.228 RESID 64 (Q): HA 4.198 4.198 4.063 0.135 RESID 64 (Q): CA 51.502 51.502 51.832 -0.330 RESID 64 (Q): CB 30.673 30.673 30.164 0.509 RESID 64 (Q): H 7.977 7.977 8.331 -0.354 RESID 65 (P): HA 4.680 4.680 4.469 0.211 RESID 65 (P): CA 61.655 61.655 63.091 -1.436 RESID 65 (P): CB 31.500 31.500 32.275 -0.775 N HA C CA CB H RESID 3 (I): -19.822 0.250 ----- -0.352 -1.004 0.035 RESID 4 (N): -2.472 0.718 ----- -0.987 2.017 0.163 RESID 5 (N): -4.566 0.624 ----- -1.465 1.470 0.142 RESID 6 (L): -3.213 -0.095 ----- 1.019 -0.819 -0.436 RESID 7 (K): -0.213 -0.065 ----- 0.843 0.797 1.158 RESID 8 (L): -4.244 0.146 ----- 0.055 0.141 0.123 RESID 9 (I): -0.036 0.269 ----- -2.634 -1.063 -0.470 RESID 10 (R): 0.360 0.067 ----- 0.731 -1.679 0.498 RESID 11 (E): -2.579 0.063 ----- 0.268 -0.107 0.838 RESID 12 (K): 2.343 0.137 ----- 0.225 -0.575 0.091 RESID 13 (K): 1.757 -0.106 ----- -0.479 -1.371 0.141 RESID 14 (K): -1.911 0.010 ----- 0.016 -1.793 0.770 RESID 15 (I): -2.123 0.564 ----- -0.520 2.458 -0.701 RESID 16 (S): 1.896 0.071 ----- -1.975 0.888 0.907 RESID 17 (Q): -3.645 -0.196 ----- 1.710 0.494 0.558 RESID 18 (S): -1.727 0.441 ----- 1.472 3.046 0.376 RESID 19 (E): 1.723 0.010 ----- -0.854 0.338 0.292 RESID 20 (L): -0.762 0.230 ----- -0.358 -0.453 -0.003 RESID 21 (A): -2.183 -0.176 ----- 0.205 -1.161 -0.075 RESID 22 (A): -4.476 0.191 ----- 0.061 -0.859 -0.445 RESID 23 (L): 0.077 0.304 ----- -0.020 0.054 -0.689 RESID 24 (L): -1.246 -0.015 ----- -1.077 1.538 -0.786 RESID 25 (E): -0.885 -0.063 ----- -0.486 -0.409 0.360 RESID 26 (V): -3.996 0.182 ----- -1.033 0.527 -0.164 RESID 27 (S): -2.112 0.163 ----- -2.217 -1.724 0.138 RESID 28 (R): -9.868 -0.192 ----- -0.379 -0.863 -0.691 RESID 29 (Q): 1.466 0.130 ----- 0.138 -0.239 -0.098 RESID 30 (T): 2.811 0.158 ----- 1.869 -2.157 0.258 RESID 31 (I): -3.937 -0.022 ----- -2.040 -1.586 -0.509 RESID 32 (N): -0.935 -0.001 ----- 0.952 0.985 -0.365 RESID 33 (G): 16.159 ----- ----- 0.570 ----- 0.104 RESID 34 (I): -1.107 0.012 ----- -0.054 -0.028 0.061 RESID 35 (E): 3.177 0.105 ----- 0.784 -1.036 0.099 RESID 36 (K): -1.340 0.128 ----- 0.459 -1.532 0.595 RESID 37 (N): -1.562 0.167 ----- 1.151 -0.976 -0.418 RESID 38 (K): -5.674 0.473 ----- -2.289 0.459 1.004 RESID 39 (Y): 5.194 -0.116 ----- 0.430 1.379 -0.281 RESID 40 (N): 2.891 0.298 ----- -1.268 -0.709 0.375 RESID 41 (P): ----- -0.679 ----- 0.103 -0.767 ----- RESID 42 (S): 10.192 0.298 ----- -0.486 0.347 -0.064 RESID 43 (L): -3.226 -0.104 ----- -0.034 -0.581 0.561 RESID 44 (Q): -1.445 -0.329 ----- 0.761 0.073 0.143 RESID 45 (L): -0.818 -0.071 ----- -2.825 -0.992 0.618 RESID 46 (A): -1.805 0.023 ----- 0.438 1.723 -0.183 RESID 47 (L): -2.460 0.327 ----- -0.597 -0.579 0.194 RESID 48 (K): 0.942 -0.429 ----- -0.008 -0.148 -0.266 RESID 49 (I): 0.149 -0.269 ----- 1.495 -0.349 0.255 RESID 50 (A): -2.602 0.007 ----- 0.350 -0.139 -0.204 RESID 51 (Y): -3.187 0.362 ----- -0.861 -0.218 -0.107 RESID 52 (Y): 1.525 0.177 ----- 1.246 -1.116 1.085 RESID 53 (L): -2.149 0.488 ----- -2.580 -1.933 -0.227 RESID 54 (N): 8.818 0.129 ----- 0.179 1.145 -0.202 RESID 55 (T): 0.257 0.241 ----- 0.602 4.039 0.284 RESID 56 (P): ----- 0.138 ----- 0.390 -0.457 ----- RESID 57 (L): 1.847 -0.054 ----- 0.978 -0.708 1.368 RESID 58 (E): 4.515 0.583 ----- -0.641 -0.013 0.765 RESID 59 (D): 0.552 0.229 ----- -1.012 -0.820 0.327 RESID 60 (I): 3.247 -0.191 ----- 0.486 0.499 1.064 RESID 61 (F): -2.134 -0.205 ----- 0.039 1.091 -0.216 RESID 62 (Q): -3.904 0.150 ----- 0.216 0.321 -0.449 RESID 63 (W): -1.056 0.024 ----- -0.384 -0.257 0.620 RESID 64 (Q): 3.228 0.135 ----- -0.330 0.509 -0.354 RESID 65 (P): ----- 0.211 ----- -1.436 -0.775 ----- DATA CS_STAT_INFO N RMS: 4.637 ppm Count: 61 Average Difference: 0.554 +/- 4.642 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 65 Average Difference: -0.112 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 64 Average Difference: 0.166 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 63 Average Difference: 0.089 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 61 Average Difference: -0.153 +/- 0.526 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 122.071 1.318 RESID 2 (I): HA 5.121 5.121 4.476 0.645 RESID 2 (I): CA 60.173 60.173 60.545 -0.372 RESID 2 (I): CB 39.132 39.132 37.979 1.153 RESID 2 (I): H 9.112 9.112 8.068 1.044 RESID 3 (I): N 108.863 108.863 128.864 -20.001 RESID 3 (I): HA 4.433 4.433 4.064 0.369 RESID 3 (I): CA 60.154 60.154 61.130 -0.976 RESID 3 (I): CB 38.655 38.655 38.614 0.041 RESID 3 (I): H 9.418 9.418 8.890 0.528 RESID 4 (N): N 123.919 123.919 126.391 -2.472 RESID 4 (N): HA 5.632 5.632 4.915 0.717 RESID 4 (N): CA 51.378 51.378 52.179 -0.801 RESID 4 (N): CB 41.037 41.037 39.141 1.897 RESID 4 (N): H 9.056 9.056 8.859 0.197 RESID 5 (N): N 120.944 120.944 123.678 -2.734 RESID 5 (N): HA 5.443 5.443 4.803 0.640 RESID 5 (N): CA 51.415 51.415 52.921 -1.506 RESID 5 (N): CB 39.813 39.813 38.796 1.017 RESID 5 (N): H 9.383 9.383 9.069 0.314 RESID 6 (L): N 120.594 120.594 123.285 -2.691 RESID 6 (L): HA 3.767 3.767 3.859 -0.092 RESID 6 (L): CA 59.699 59.699 59.088 0.611 RESID 6 (L): CB 40.805 40.805 41.579 -0.774 RESID 6 (L): H 8.531 8.531 9.321 -0.790 RESID 7 (K): N 118.212 118.212 118.182 0.030 RESID 7 (K): HA 3.933 3.933 3.930 0.003 RESID 7 (K): CA 60.263 60.263 59.485 0.778 RESID 7 (K): CB 32.303 32.303 31.425 0.878 RESID 7 (K): H 8.933 8.933 7.910 1.023 RESID 8 (L): N 116.414 116.414 120.633 -4.219 RESID 8 (L): HA 4.173 4.173 4.027 0.146 RESID 8 (L): CA 57.390 57.390 57.284 0.106 RESID 8 (L): CB 42.028 42.028 41.859 0.169 RESID 8 (L): H 7.667 7.667 7.557 0.110 RESID 9 (I): N 119.134 119.134 119.452 -0.318 RESID 9 (I): HA 3.814 3.814 3.525 0.289 RESID 9 (I): CA 62.856 62.856 65.433 -2.577 RESID 9 (I): CB 36.462 36.462 37.497 -1.035 RESID 9 (I): H 8.226 8.226 8.763 -0.537 RESID 10 (R): N 120.162 120.162 119.356 0.806 RESID 10 (R): HA 3.901 3.901 3.878 0.023 RESID 10 (R): CA 60.727 60.727 60.209 0.519 RESID 10 (R): CB 28.499 28.499 30.015 -1.516 RESID 10 (R): H 9.260 9.260 8.757 0.503 RESID 11 (E): N 115.948 115.948 119.243 -3.295 RESID 11 (E): HA 4.173 4.173 4.161 0.012 RESID 11 (E): CA 59.386 59.386 58.593 0.793 RESID 11 (E): CB 28.914 28.914 28.992 -0.078 RESID 11 (E): H 8.701 8.701 7.834 0.867 RESID 12 (K): N 122.900 122.900 119.016 3.884 RESID 12 (K): HA 4.222 4.222 4.091 0.131 RESID 12 (K): CA 59.416 59.416 58.674 0.742 RESID 12 (K): CB 31.998 31.998 32.905 -0.907 RESID 12 (K): H 8.254 8.254 7.986 0.268 RESID 13 (K): N 116.385 116.385 114.598 1.787 RESID 13 (K): HA 4.297 4.297 4.416 -0.119 RESID 13 (K): CA 55.031 55.031 55.700 -0.669 RESID 13 (K): CB 31.549 31.549 33.375 -1.826 RESID 13 (K): H 7.809 7.809 7.548 0.261 RESID 14 (K): N 115.317 115.317 117.223 -1.906 RESID 14 (K): HA 3.982 3.982 3.929 0.053 RESID 14 (K): CA 56.888 56.888 56.705 0.183 RESID 14 (K): CB 28.286 28.286 30.018 -1.732 RESID 14 (K): H 8.069 8.069 8.113 -0.044 RESID 15 (I): N 118.431 118.431 121.839 -3.408 RESID 15 (I): HA 4.623 4.623 4.195 0.428 RESID 15 (I): CA 59.199 59.199 59.365 -0.166 RESID 15 (I): CB 40.896 40.896 38.693 2.203 RESID 15 (I): H 7.569 7.569 8.632 -1.063 RESID 16 (S): N 125.034 125.034 123.310 1.724 RESID 16 (S): HA 4.585 4.585 4.642 -0.057 RESID 16 (S): CA 57.004 57.004 58.338 -1.334 RESID 16 (S): CB 64.914 64.914 64.197 0.717 RESID 16 (S): H 9.440 9.440 9.140 0.300 RESID 17 (Q): N 120.228 120.228 121.830 -1.602 RESID 17 (Q): HA 3.787 3.787 3.992 -0.205 RESID 17 (Q): CA 61.516 61.516 60.191 1.325 RESID 17 (Q): CB 29.051 29.051 28.462 0.589 RESID 17 (Q): H 9.527 9.527 8.880 0.647 RESID 18 (S): N 112.979 112.979 115.085 -2.106 RESID 18 (S): HA 4.531 4.531 4.030 0.501 RESID 18 (S): CA 62.872 62.872 61.891 0.981 RESID 18 (S): CB 65.338 65.338 62.500 2.838 RESID 18 (S): H 8.949 8.949 8.710 0.239 RESID 19 (E): N 124.147 124.147 121.500 2.647 RESID 19 (E): HA 4.107 4.107 4.139 -0.032 RESID 19 (E): CA 58.613 58.613 58.735 -0.122 RESID 19 (E): CB 29.539 29.539 28.924 0.615 RESID 19 (E): H 8.331 8.331 8.459 -0.128 RESID 20 (L): N 119.943 119.943 122.567 -2.624 RESID 20 (L): HA 4.154 4.154 3.916 0.238 RESID 20 (L): CA 57.574 57.574 57.734 -0.160 RESID 20 (L): CB 41.005 41.005 41.337 -0.331 RESID 20 (L): H 8.314 8.314 7.860 0.454 RESID 21 (A): N 119.877 119.877 121.439 -1.562 RESID 21 (A): HA 3.724 3.724 3.935 -0.211 RESID 21 (A): CA 55.454 55.454 55.224 0.230 RESID 21 (A): CB 16.861 16.861 18.050 -1.189 RESID 21 (A): H 8.588 8.588 8.993 -0.405 RESID 22 (A): N 117.330 117.330 121.778 -4.448 RESID 22 (A): HA 4.264 4.264 3.966 0.298 RESID 22 (A): CA 54.609 54.609 54.815 -0.206 RESID 22 (A): CB 17.656 17.656 18.514 -0.858 RESID 22 (A): H 7.813 7.813 7.803 0.010 RESID 23 (L): N 118.586 118.586 118.634 -0.048 RESID 23 (L): HA 3.961 3.961 3.675 0.286 RESID 23 (L): CA 57.100 57.100 57.411 -0.311 RESID 23 (L): CB 41.424 41.424 41.218 0.206 RESID 23 (L): H 7.538 7.538 8.539 -1.001 RESID 24 (L): N 114.488 114.488 114.432 0.056 RESID 24 (L): HA 4.264 4.264 4.441 -0.177 RESID 24 (L): CA 54.794 54.794 55.093 -0.299 RESID 24 (L): CB 43.433 43.433 41.917 1.516 RESID 24 (L): H 7.449 7.449 8.008 -0.559 RESID 25 (E): N 114.895 114.895 115.598 -0.703 RESID 25 (E): HA 3.966 3.966 4.063 -0.097 RESID 25 (E): CA 57.148 57.148 57.300 -0.152 RESID 25 (E): CB 26.993 26.993 27.612 -0.619 RESID 25 (E): H 8.029 8.029 7.717 0.312 RESID 26 (V): N 109.738 109.738 112.529 -2.791 RESID 26 (V): HA 4.890 4.890 4.646 0.244 RESID 26 (V): CA 58.281 58.281 59.099 -0.818 RESID 26 (V): CB 35.295 35.295 34.969 0.326 RESID 26 (V): H 7.989 7.989 7.937 0.052 RESID 27 (S): N 114.381 114.381 116.322 -1.941 RESID 27 (S): HA 4.644 4.644 4.473 0.171 RESID 27 (S): CA 56.445 56.445 58.447 -2.002 RESID 27 (S): CB 62.251 62.251 63.952 -1.701 RESID 27 (S): H 8.618 8.618 8.484 0.134 RESID 28 (R): N 115.323 115.323 124.744 -9.421 RESID 28 (R): HA 3.748 3.748 3.952 -0.204 RESID 28 (R): CA 59.919 59.919 60.376 -0.457 RESID 28 (R): CB 29.050 29.050 29.980 -0.930 RESID 28 (R): H 8.242 8.242 8.916 -0.674 RESID 29 (Q): N 117.343 117.343 116.297 1.046 RESID 29 (Q): HA 4.174 4.174 4.072 0.102 RESID 29 (Q): CA 59.085 59.085 59.007 0.078 RESID 29 (Q): CB 27.568 27.568 27.735 -0.167 RESID 29 (Q): H 8.827 8.827 8.887 -0.060 RESID 30 (T): N 119.996 119.996 116.910 3.086 RESID 30 (T): HA 4.434 4.434 4.146 0.288 RESID 30 (T): CA 67.621 67.621 65.546 2.075 RESID 30 (T): CB 66.513 66.513 68.289 -1.776 RESID 30 (T): H 8.132 8.132 7.763 0.369 RESID 31 (I): N 118.828 118.828 122.838 -4.010 RESID 31 (I): HA 3.786 3.786 3.819 -0.033 RESID 31 (I): CA 61.029 61.029 63.694 -2.665 RESID 31 (I): CB 35.077 35.077 36.771 -1.694 RESID 31 (I): H 7.163 7.163 7.297 -0.134 RESID 32 (N): N 118.098 118.098 119.184 -1.086 RESID 32 (N): HA 4.355 4.355 4.412 -0.057 RESID 32 (N): CA 57.254 57.254 57.102 0.152 RESID 32 (N): CB 39.248 39.248 38.473 0.775 RESID 32 (N): H 8.656 8.656 8.801 -0.145 RESID 33 (G): N 124.952 124.952 109.373 15.579 RESID 33 (G): CA 47.140 47.140 47.061 0.079 RESID 33 (G): H 8.643 8.643 8.653 -0.010 RESID 34 (I): N 122.233 122.233 122.589 -0.356 RESID 34 (I): HA 4.304 4.304 3.900 0.404 RESID 34 (I): CA 64.804 64.804 64.673 0.131 RESID 34 (I): CB 38.286 38.286 38.159 0.127 RESID 34 (I): H 8.203 8.203 8.015 0.188 RESID 35 (E): N 120.686 120.686 118.623 2.063 RESID 35 (E): HA 4.214 4.214 4.078 0.136 RESID 35 (E): CA 59.692 59.692 59.203 0.489 RESID 35 (E): CB 28.852 28.852 29.907 -1.055 RESID 35 (E): H 8.575 8.575 8.439 0.136 RESID 36 (K): N 116.029 116.029 115.541 0.488 RESID 36 (K): HA 4.521 4.521 4.129 0.392 RESID 36 (K): CA 55.507 55.507 57.971 -2.464 RESID 36 (K): CB 31.939 31.939 33.098 -1.159 RESID 36 (K): H 8.107 8.107 8.657 -0.550 RESID 37 (N): N 114.692 114.692 112.988 1.704 RESID 37 (N): HA 4.749 4.749 4.577 0.172 RESID 37 (N): CA 54.788 54.788 54.010 0.778 RESID 37 (N): CB 36.949 36.949 37.834 -0.885 RESID 37 (N): H 8.240 8.240 8.206 0.034 RESID 38 (K): N 115.098 115.098 121.092 -5.994 RESID 38 (K): HA 4.436 4.436 3.848 0.588 RESID 38 (K): CA 56.178 56.178 59.198 -3.020 RESID 38 (K): CB 33.236 33.236 32.219 1.017 RESID 38 (K): H 8.727 8.727 8.364 0.363 RESID 39 (Y): N 117.011 117.011 111.640 5.371 RESID 39 (Y): HA 4.629 4.629 4.830 -0.201 RESID 39 (Y): CA 55.559 55.559 54.838 0.721 RESID 39 (Y): CB 39.903 39.903 39.931 -0.028 RESID 39 (Y): H 7.087 7.087 7.224 -0.137 RESID 40 (N): N 123.595 123.595 121.191 2.404 RESID 40 (N): HA 5.253 5.253 4.686 0.567 RESID 40 (N): CA 49.772 49.772 52.138 -2.366 RESID 40 (N): CB 38.476 38.476 38.841 -0.365 RESID 40 (N): H 8.842 8.842 8.512 0.330 RESID 41 (P): HA 3.809 3.809 4.502 -0.693 RESID 41 (P): CA 62.529 62.529 62.727 -0.198 RESID 41 (P): CB 31.561 31.561 32.082 -0.521 RESID 42 (S): N 125.580 125.580 115.687 9.893 RESID 42 (S): HA 4.581 4.581 4.239 0.342 RESID 42 (S): CA 57.380 57.380 58.096 -0.716 RESID 42 (S): CB 64.562 64.562 63.907 0.655 RESID 42 (S): H 8.033 8.033 8.207 -0.174 RESID 43 (L): N 120.759 120.759 125.294 -4.535 RESID 43 (L): HA 3.914 3.914 3.994 -0.080 RESID 43 (L): CA 58.345 58.345 58.427 -0.082 RESID 43 (L): CB 40.856 40.856 41.542 -0.686 RESID 43 (L): H 9.289 9.289 8.755 0.534 RESID 44 (Q): N 115.948 115.948 118.880 -2.932 RESID 44 (Q): HA 3.727 3.727 4.077 -0.350 RESID 44 (Q): CA 60.136 60.136 59.409 0.727 RESID 44 (Q): CB 28.250 28.250 28.130 0.120 RESID 44 (Q): H 8.906 8.906 8.650 0.256 RESID 45 (L): N 119.419 119.419 119.118 0.301 RESID 45 (L): HA 3.925 3.925 4.015 -0.090 RESID 45 (L): CA 54.604 54.604 57.499 -2.895 RESID 45 (L): CB 40.627 40.627 41.447 -0.820 RESID 45 (L): H 8.078 8.078 8.002 0.076 RESID 46 (A): N 120.544 120.544 122.218 -1.674 RESID 46 (A): HA 4.048 4.048 4.045 0.003 RESID 46 (A): CA 55.744 55.744 55.251 0.493 RESID 46 (A): CB 19.733 19.733 18.223 1.510 RESID 46 (A): H 8.518 8.518 8.690 -0.172 RESID 47 (L): N 116.461 116.461 118.805 -2.344 RESID 47 (L): HA 4.215 4.215 3.876 0.339 RESID 47 (L): CA 57.501 57.501 57.991 -0.490 RESID 47 (L): CB 41.086 41.086 41.662 -0.576 RESID 47 (L): H 8.676 8.676 8.413 0.263 RESID 48 (K): N 120.958 120.958 119.633 1.325 RESID 48 (K): HA 3.600 3.600 3.791 -0.191 RESID 48 (K): CA 59.929 59.929 59.593 0.336 RESID 48 (K): CB 32.268 32.268 32.348 -0.080 RESID 48 (K): H 8.036 8.036 7.868 0.168 RESID 49 (I): N 120.407 120.407 120.322 0.085 RESID 49 (I): HA 3.599 3.599 3.936 -0.337 RESID 49 (I): CA 67.202 67.202 65.710 1.492 RESID 49 (I): CB 37.653 37.653 37.961 -0.308 RESID 49 (I): H 8.779 8.779 8.551 0.228 RESID 50 (A): N 120.480 120.480 123.811 -3.331 RESID 50 (A): HA 4.079 4.079 4.099 -0.020 RESID 50 (A): CA 55.623 55.623 55.197 0.427 RESID 50 (A): CB 18.005 18.005 18.236 -0.231 RESID 50 (A): H 8.173 8.173 8.272 -0.099 RESID 51 (Y): N 117.118 117.118 119.834 -2.716 RESID 51 (Y): HA 4.365 4.365 4.005 0.360 RESID 51 (Y): CA 61.433 61.433 62.087 -0.654 RESID 51 (Y): CB 38.223 38.223 38.466 -0.243 RESID 51 (Y): H 8.169 8.169 7.664 0.505 RESID 52 (Y): N 118.548 118.548 116.620 1.928 RESID 52 (Y): HA 4.321 4.321 4.203 0.118 RESID 52 (Y): CA 62.969 62.969 61.033 1.936 RESID 52 (Y): CB 37.478 37.478 38.362 -0.884 RESID 52 (Y): H 9.062 9.062 7.682 1.380 RESID 53 (L): N 115.380 115.380 116.832 -1.452 RESID 53 (L): HA 4.537 4.537 4.019 0.518 RESID 53 (L): CA 54.144 54.144 56.485 -2.341 RESID 53 (L): CB 40.096 40.096 42.197 -2.101 RESID 53 (L): H 8.394 8.394 8.868 -0.474 RESID 54 (N): N 122.105 122.105 115.647 6.458 RESID 54 (N): HA 4.456 4.456 4.284 0.172 RESID 54 (N): CA 53.791 53.791 54.018 -0.227 RESID 54 (N): CB 37.758 37.758 37.481 0.277 RESID 54 (N): H 8.091 8.091 8.008 0.083 RESID 55 (T): N 114.964 114.964 114.180 0.784 RESID 55 (T): HA 4.947 4.947 4.800 0.147 RESID 55 (T): CA 60.062 60.062 59.417 0.645 RESID 55 (T): CB 74.945 74.945 70.701 4.244 RESID 55 (T): H 8.248 8.248 8.287 -0.039 RESID 56 (P): HA 4.610 4.610 4.693 -0.083 RESID 56 (P): CA 62.842 62.842 62.842 -0.000 RESID 56 (P): CB 31.946 31.946 32.926 -0.980 RESID 57 (L): N 127.597 127.597 124.618 2.979 RESID 57 (L): HA 4.071 4.071 4.088 -0.017 RESID 57 (L): CA 59.722 59.722 58.621 1.101 RESID 57 (L): CB 41.493 41.493 42.071 -0.578 RESID 57 (L): H 9.958 9.958 8.611 1.347 RESID 58 (E): N 123.260 123.260 117.709 5.551 RESID 58 (E): HA 4.886 4.886 4.332 0.554 RESID 58 (E): CA 58.517 58.517 59.054 -0.537 RESID 58 (E): CB 29.058 29.058 29.146 -0.088 RESID 58 (E): H 9.353 9.353 8.688 0.665 RESID 59 (D): N 117.681 117.681 117.660 0.021 RESID 59 (D): HA 4.654 4.654 4.453 0.201 RESID 59 (D): CA 55.623 55.623 56.582 -0.959 RESID 59 (D): CB 39.991 39.991 41.074 -1.083 RESID 59 (D): H 8.012 8.012 7.979 0.033 RESID 60 (I): N 119.519 119.519 117.251 2.268 RESID 60 (I): HA 3.543 3.543 3.720 -0.177 RESID 60 (I): CA 63.906 63.906 63.617 0.289 RESID 60 (I): CB 39.416 39.416 38.964 0.452 RESID 60 (I): H 8.210 8.210 7.171 1.039 RESID 61 (F): N 116.030 116.030 118.742 -2.712 RESID 61 (F): HA 5.446 5.446 5.599 -0.153 RESID 61 (F): CA 55.821 55.821 55.837 -0.017 RESID 61 (F): CB 41.965 41.965 39.968 1.998 RESID 61 (F): H 8.530 8.530 8.562 -0.032 RESID 62 (Q): N 116.829 116.829 121.412 -4.583 RESID 62 (Q): HA 5.057 5.057 4.897 0.160 RESID 62 (Q): CA 53.989 53.989 53.679 0.310 RESID 62 (Q): CB 31.828 31.828 30.931 0.897 RESID 62 (Q): H 8.737 8.737 8.974 -0.237 RESID 63 (W): N 125.623 125.623 124.141 1.482 RESID 63 (W): HA 5.207 5.207 4.775 0.432 RESID 63 (W): CA 56.531 56.531 57.196 -0.665 RESID 63 (W): CB 30.704 30.704 30.452 0.252 RESID 63 (W): H 9.464 9.464 8.641 0.823 RESID 64 (Q): N 127.029 127.029 123.100 3.929 RESID 64 (Q): HA 4.198 4.198 4.351 -0.153 RESID 64 (Q): CA 51.502 51.502 52.847 -1.345 RESID 64 (Q): CB 30.673 30.673 29.507 1.166 RESID 64 (Q): H 7.977 7.977 8.150 -0.173 RESID 65 (P): HA 4.680 4.680 4.430 0.250 RESID 65 (P): CA 61.655 61.655 64.306 -2.651 RESID 65 (P): CB 31.500 31.500 32.220 -0.720 N HA C CA CB H RESID 3 (I): -20.001 0.369 ----- -0.976 0.041 0.528 RESID 4 (N): -2.472 0.717 ----- -0.801 1.897 0.197 RESID 5 (N): -2.734 0.640 ----- -1.506 1.017 0.314 RESID 6 (L): -2.691 -0.092 ----- 0.611 -0.774 -0.790 RESID 7 (K): 0.030 0.003 ----- 0.778 0.878 1.023 RESID 8 (L): -4.219 0.146 ----- 0.106 0.169 0.110 RESID 9 (I): -0.318 0.289 ----- -2.577 -1.035 -0.537 RESID 10 (R): 0.806 0.023 ----- 0.519 -1.516 0.503 RESID 11 (E): -3.295 0.012 ----- 0.793 -0.078 0.867 RESID 12 (K): 3.884 0.131 ----- 0.742 -0.907 0.268 RESID 13 (K): 1.787 -0.119 ----- -0.669 -1.826 0.261 RESID 14 (K): -1.906 0.053 ----- 0.183 -1.732 -0.044 RESID 15 (I): -3.408 0.428 ----- -0.166 2.203 -1.063 RESID 16 (S): 1.724 -0.057 ----- -1.334 0.717 0.300 RESID 17 (Q): -1.602 -0.205 ----- 1.325 0.589 0.647 RESID 18 (S): -2.106 0.501 ----- 0.981 2.838 0.239 RESID 19 (E): 2.647 -0.032 ----- -0.122 0.615 -0.128 RESID 20 (L): -2.624 0.238 ----- -0.160 -0.331 0.454 RESID 21 (A): -1.562 -0.211 ----- 0.230 -1.189 -0.405 RESID 22 (A): -4.448 0.298 ----- -0.206 -0.858 0.010 RESID 23 (L): -0.048 0.286 ----- -0.311 0.206 -1.001 RESID 24 (L): 0.056 -0.177 ----- -0.299 1.516 -0.559 RESID 25 (E): -0.703 -0.097 ----- -0.152 -0.619 0.312 RESID 26 (V): -2.791 0.244 ----- -0.818 0.326 0.052 RESID 27 (S): -1.941 0.171 ----- -2.002 -1.701 0.134 RESID 28 (R): -9.421 -0.204 ----- -0.457 -0.930 -0.674 RESID 29 (Q): 1.046 0.102 ----- 0.078 -0.167 -0.060 RESID 30 (T): 3.086 0.288 ----- 2.075 -1.776 0.369 RESID 31 (I): -4.010 -0.033 ----- -2.665 -1.694 -0.134 RESID 32 (N): -1.086 -0.057 ----- 0.152 0.775 -0.145 RESID 33 (G): 15.579 ----- ----- 0.079 ----- -0.010 RESID 34 (I): -0.356 0.404 ----- 0.131 0.127 0.188 RESID 35 (E): 2.063 0.136 ----- 0.489 -1.055 0.136 RESID 36 (K): 0.488 0.392 ----- -2.464 -1.159 -0.550 RESID 37 (N): 1.704 0.172 ----- 0.778 -0.885 0.034 RESID 38 (K): -5.994 0.588 ----- -3.020 1.017 0.363 RESID 39 (Y): 5.371 -0.201 ----- 0.721 -0.028 -0.137 RESID 40 (N): 2.404 0.567 ----- -2.366 -0.365 0.330 RESID 41 (P): ----- -0.693 ----- -0.198 -0.521 ----- RESID 42 (S): 9.893 0.342 ----- -0.716 0.655 -0.174 RESID 43 (L): -4.535 -0.080 ----- -0.082 -0.686 0.534 RESID 44 (Q): -2.932 -0.350 ----- 0.727 0.120 0.256 RESID 45 (L): 0.301 -0.090 ----- -2.895 -0.820 0.076 RESID 46 (A): -1.674 0.003 ----- 0.493 1.510 -0.172 RESID 47 (L): -2.344 0.339 ----- -0.490 -0.576 0.263 RESID 48 (K): 1.325 -0.191 ----- 0.336 -0.080 0.168 RESID 49 (I): 0.085 -0.337 ----- 1.492 -0.308 0.228 RESID 50 (A): -3.331 -0.020 ----- 0.427 -0.231 -0.099 RESID 51 (Y): -2.716 0.360 ----- -0.654 -0.243 0.505 RESID 52 (Y): 1.928 0.118 ----- 1.936 -0.884 1.380 RESID 53 (L): -1.452 0.518 ----- -2.341 -2.101 -0.474 RESID 54 (N): 6.458 0.172 ----- -0.227 0.277 0.083 RESID 55 (T): 0.784 0.147 ----- 0.645 4.244 -0.039 RESID 56 (P): ----- -0.083 ----- -0.000 -0.980 ----- RESID 57 (L): 2.979 -0.017 ----- 1.101 -0.578 1.347 RESID 58 (E): 5.551 0.554 ----- -0.537 -0.088 0.665 RESID 59 (D): 0.021 0.201 ----- -0.959 -1.083 0.033 RESID 60 (I): 2.268 -0.177 ----- 0.289 0.452 1.039 RESID 61 (F): -2.712 -0.153 ----- -0.017 1.998 -0.032 RESID 62 (Q): -4.583 0.160 ----- 0.310 0.897 -0.237 RESID 63 (W): 1.482 0.432 ----- -0.665 0.252 0.823 RESID 64 (Q): 3.929 -0.153 ----- -1.345 1.166 -0.173 RESID 65 (P): ----- 0.250 ----- -2.651 -0.720 ----- DATA CS_STAT_INFO N RMS: 4.573 ppm Count: 61 Average Difference: 0.410 +/- 4.593 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 65 Average Difference: -0.129 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 64 Average Difference: 0.292 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 63 Average Difference: 0.046 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 61 Average Difference: -0.138 +/- 0.505 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.824 2.565 RESID 2 (I): HA 5.121 5.121 5.072 0.049 RESID 2 (I): CA 60.173 60.173 59.099 1.074 RESID 2 (I): CB 39.132 39.132 39.543 -0.411 RESID 2 (I): H 9.112 9.112 7.824 1.288 RESID 3 (I): N 108.863 108.863 128.556 -19.693 RESID 3 (I): HA 4.433 4.433 4.220 0.213 RESID 3 (I): CA 60.154 60.154 60.215 -0.061 RESID 3 (I): CB 38.655 38.655 39.824 -1.169 RESID 3 (I): H 9.418 9.418 9.203 0.215 RESID 4 (N): N 123.919 123.919 125.981 -2.062 RESID 4 (N): HA 5.632 5.632 4.598 1.034 RESID 4 (N): CA 51.378 51.378 52.136 -0.758 RESID 4 (N): CB 41.037 41.037 38.917 2.120 RESID 4 (N): H 9.056 9.056 8.878 0.178 RESID 5 (N): N 120.944 120.944 123.660 -2.716 RESID 5 (N): HA 5.443 5.443 4.763 0.680 RESID 5 (N): CA 51.415 51.415 52.911 -1.496 RESID 5 (N): CB 39.813 39.813 38.744 1.069 RESID 5 (N): H 9.383 9.383 9.018 0.365 RESID 6 (L): N 120.594 120.594 122.920 -2.326 RESID 6 (L): HA 3.767 3.767 3.880 -0.113 RESID 6 (L): CA 59.699 59.699 59.104 0.595 RESID 6 (L): CB 40.805 40.805 41.600 -0.795 RESID 6 (L): H 8.531 8.531 9.152 -0.621 RESID 7 (K): N 118.212 118.212 117.779 0.433 RESID 7 (K): HA 3.933 3.933 4.026 -0.093 RESID 7 (K): CA 60.263 60.263 59.069 1.194 RESID 7 (K): CB 32.303 32.303 31.458 0.845 RESID 7 (K): H 8.933 8.933 8.111 0.822 RESID 8 (L): N 116.414 116.414 120.670 -4.256 RESID 8 (L): HA 4.173 4.173 4.011 0.162 RESID 8 (L): CA 57.390 57.390 57.422 -0.032 RESID 8 (L): CB 42.028 42.028 41.831 0.197 RESID 8 (L): H 7.667 7.667 7.542 0.125 RESID 9 (I): N 119.134 119.134 118.954 0.180 RESID 9 (I): HA 3.814 3.814 3.573 0.241 RESID 9 (I): CA 62.856 62.856 65.423 -2.567 RESID 9 (I): CB 36.462 36.462 37.564 -1.102 RESID 9 (I): H 8.226 8.226 8.589 -0.363 RESID 10 (R): N 120.162 120.162 120.163 -0.001 RESID 10 (R): HA 3.901 3.901 3.907 -0.006 RESID 10 (R): CA 60.727 60.727 60.033 0.694 RESID 10 (R): CB 28.499 28.499 30.084 -1.585 RESID 10 (R): H 9.260 9.260 8.892 0.368 RESID 11 (E): N 115.948 115.948 117.928 -1.980 RESID 11 (E): HA 4.173 4.173 4.139 0.034 RESID 11 (E): CA 59.386 59.386 58.852 0.534 RESID 11 (E): CB 28.914 28.914 29.128 -0.214 RESID 11 (E): H 8.701 8.701 8.267 0.434 RESID 12 (K): N 122.900 122.900 119.923 2.977 RESID 12 (K): HA 4.222 4.222 4.063 0.159 RESID 12 (K): CA 59.416 59.416 59.220 0.196 RESID 12 (K): CB 31.998 31.998 32.700 -0.702 RESID 12 (K): H 8.254 8.254 7.991 0.263 RESID 13 (K): N 116.385 116.385 114.548 1.837 RESID 13 (K): HA 4.297 4.297 4.360 -0.063 RESID 13 (K): CA 55.031 55.031 55.606 -0.575 RESID 13 (K): CB 31.549 31.549 32.607 -1.058 RESID 13 (K): H 7.809 7.809 7.720 0.089 RESID 14 (K): N 115.317 115.317 117.157 -1.840 RESID 14 (K): HA 3.982 3.982 3.899 0.083 RESID 14 (K): CA 56.888 56.888 56.846 0.042 RESID 14 (K): CB 28.286 28.286 29.811 -1.525 RESID 14 (K): H 8.069 8.069 7.652 0.417 RESID 15 (I): N 118.431 118.431 121.133 -2.702 RESID 15 (I): HA 4.623 4.623 4.155 0.468 RESID 15 (I): CA 59.199 59.199 59.637 -0.438 RESID 15 (I): CB 40.896 40.896 38.341 2.555 RESID 15 (I): H 7.569 7.569 8.115 -0.546 RESID 16 (S): N 125.034 125.034 123.015 2.019 RESID 16 (S): HA 4.585 4.585 4.773 -0.188 RESID 16 (S): CA 57.004 57.004 57.613 -0.609 RESID 16 (S): CB 64.914 64.914 64.605 0.310 RESID 16 (S): H 9.440 9.440 9.318 0.122 RESID 17 (Q): N 120.228 120.228 122.354 -2.126 RESID 17 (Q): HA 3.787 3.787 3.935 -0.148 RESID 17 (Q): CA 61.516 61.516 59.756 1.760 RESID 17 (Q): CB 29.051 29.051 27.730 1.321 RESID 17 (Q): H 9.527 9.527 9.063 0.464 RESID 18 (S): N 112.979 112.979 116.576 -3.597 RESID 18 (S): HA 4.531 4.531 4.042 0.489 RESID 18 (S): CA 62.872 62.872 61.680 1.192 RESID 18 (S): CB 65.338 65.338 62.402 2.936 RESID 18 (S): H 8.949 8.949 8.716 0.233 RESID 19 (E): N 124.147 124.147 121.976 2.171 RESID 19 (E): HA 4.107 4.107 4.135 -0.028 RESID 19 (E): CA 58.613 58.613 58.734 -0.121 RESID 19 (E): CB 29.539 29.539 28.914 0.625 RESID 19 (E): H 8.331 8.331 8.429 -0.098 RESID 20 (L): N 119.943 119.943 122.415 -2.472 RESID 20 (L): HA 4.154 4.154 3.949 0.205 RESID 20 (L): CA 57.574 57.574 57.678 -0.104 RESID 20 (L): CB 41.005 41.005 41.334 -0.329 RESID 20 (L): H 8.314 8.314 8.344 -0.030 RESID 21 (A): N 119.877 119.877 121.674 -1.797 RESID 21 (A): HA 3.724 3.724 3.953 -0.229 RESID 21 (A): CA 55.454 55.454 55.242 0.212 RESID 21 (A): CB 16.861 16.861 18.068 -1.207 RESID 21 (A): H 8.588 8.588 8.960 -0.371 RESID 22 (A): N 117.330 117.330 121.785 -4.455 RESID 22 (A): HA 4.264 4.264 3.983 0.281 RESID 22 (A): CA 54.609 54.609 54.818 -0.209 RESID 22 (A): CB 17.656 17.656 18.496 -0.840 RESID 22 (A): H 7.813 7.813 7.897 -0.084 RESID 23 (L): N 118.586 118.586 118.448 0.138 RESID 23 (L): HA 3.961 3.961 3.658 0.303 RESID 23 (L): CA 57.100 57.100 57.186 -0.086 RESID 23 (L): CB 41.424 41.424 41.099 0.325 RESID 23 (L): H 7.538 7.538 8.468 -0.930 RESID 24 (L): N 114.488 114.488 115.444 -0.956 RESID 24 (L): HA 4.264 4.264 4.461 -0.197 RESID 24 (L): CA 54.794 54.794 55.613 -0.819 RESID 24 (L): CB 43.433 43.433 42.067 1.366 RESID 24 (L): H 7.449 7.449 8.110 -0.661 RESID 25 (E): N 114.895 114.895 114.685 0.210 RESID 25 (E): HA 3.966 3.966 4.084 -0.118 RESID 25 (E): CA 57.148 57.148 57.334 -0.186 RESID 25 (E): CB 26.993 26.993 27.258 -0.265 RESID 25 (E): H 8.029 8.029 7.581 0.448 RESID 26 (V): N 109.738 109.738 110.826 -1.088 RESID 26 (V): HA 4.890 4.890 4.685 0.205 RESID 26 (V): CA 58.281 58.281 59.479 -1.198 RESID 26 (V): CB 35.295 35.295 35.184 0.110 RESID 26 (V): H 7.989 7.989 7.993 -0.004 RESID 27 (S): N 114.381 114.381 115.811 -1.430 RESID 27 (S): HA 4.644 4.644 4.527 0.117 RESID 27 (S): CA 56.445 56.445 58.401 -1.956 RESID 27 (S): CB 62.251 62.251 64.266 -2.015 RESID 27 (S): H 8.618 8.618 8.665 -0.047 RESID 28 (R): N 115.323 115.323 123.896 -8.573 RESID 28 (R): HA 3.748 3.748 3.977 -0.229 RESID 28 (R): CA 59.919 59.919 60.463 -0.544 RESID 28 (R): CB 29.050 29.050 29.903 -0.853 RESID 28 (R): H 8.242 8.242 8.960 -0.718 RESID 29 (Q): N 117.343 117.343 117.735 -0.392 RESID 29 (Q): HA 4.174 4.174 4.063 0.111 RESID 29 (Q): CA 59.085 59.085 58.911 0.174 RESID 29 (Q): CB 27.568 27.568 27.694 -0.126 RESID 29 (Q): H 8.827 8.827 8.858 -0.031 RESID 30 (T): N 119.996 119.996 117.128 2.868 RESID 30 (T): HA 4.434 4.434 4.283 0.151 RESID 30 (T): CA 67.621 67.621 65.424 2.197 RESID 30 (T): CB 66.513 66.513 68.382 -1.869 RESID 30 (T): H 8.132 8.132 7.854 0.278 RESID 31 (I): N 118.828 118.828 123.140 -4.312 RESID 31 (I): HA 3.786 3.786 3.807 -0.021 RESID 31 (I): CA 61.029 61.029 63.822 -2.793 RESID 31 (I): CB 35.077 35.077 36.798 -1.721 RESID 31 (I): H 7.163 7.163 7.326 -0.163 RESID 32 (N): N 118.098 118.098 119.260 -1.162 RESID 32 (N): HA 4.355 4.355 4.400 -0.045 RESID 32 (N): CA 57.254 57.254 57.207 0.047 RESID 32 (N): CB 39.248 39.248 38.295 0.953 RESID 32 (N): H 8.656 8.656 8.997 -0.341 RESID 33 (G): N 124.952 124.952 108.963 15.989 RESID 33 (G): CA 47.140 47.140 46.872 0.268 RESID 33 (G): H 8.643 8.643 8.588 0.055 RESID 34 (I): N 122.233 122.233 122.794 -0.561 RESID 34 (I): HA 4.304 4.304 3.863 0.441 RESID 34 (I): CA 64.804 64.804 64.519 0.285 RESID 34 (I): CB 38.286 38.286 38.320 -0.034 RESID 34 (I): H 8.203 8.203 7.870 0.333 RESID 35 (E): N 120.686 120.686 118.611 2.075 RESID 35 (E): HA 4.214 4.214 4.086 0.128 RESID 35 (E): CA 59.692 59.692 58.652 1.040 RESID 35 (E): CB 28.852 28.852 29.690 -0.838 RESID 35 (E): H 8.575 8.575 8.666 -0.091 RESID 36 (K): N 116.029 116.029 117.451 -1.422 RESID 36 (K): HA 4.521 4.521 4.094 0.427 RESID 36 (K): CA 55.507 55.507 58.256 -2.749 RESID 36 (K): CB 31.939 31.939 33.264 -1.325 RESID 36 (K): H 8.107 8.107 8.470 -0.363 RESID 37 (N): N 114.692 114.692 111.501 3.191 RESID 37 (N): HA 4.749 4.749 4.630 0.119 RESID 37 (N): CA 54.788 54.788 53.521 1.267 RESID 37 (N): CB 36.949 36.949 38.597 -1.648 RESID 37 (N): H 8.240 8.240 7.877 0.363 RESID 38 (K): N 115.098 115.098 120.216 -5.118 RESID 38 (K): HA 4.436 4.436 4.335 0.101 RESID 38 (K): CA 56.178 56.178 56.982 -0.804 RESID 38 (K): CB 33.236 33.236 33.407 -0.171 RESID 38 (K): H 8.727 8.727 8.453 0.274 RESID 39 (Y): N 117.011 117.011 117.127 -0.116 RESID 39 (Y): HA 4.629 4.629 4.863 -0.234 RESID 39 (Y): CA 55.559 55.559 56.207 -0.648 RESID 39 (Y): CB 39.903 39.903 39.269 0.634 RESID 39 (Y): H 7.087 7.087 7.453 -0.366 RESID 40 (N): N 123.595 123.595 120.427 3.168 RESID 40 (N): HA 5.253 5.253 4.873 0.380 RESID 40 (N): CA 49.772 49.772 51.362 -1.590 RESID 40 (N): CB 38.476 38.476 39.092 -0.616 RESID 40 (N): H 8.842 8.842 8.536 0.306 RESID 41 (P): HA 3.809 3.809 4.410 -0.601 RESID 41 (P): CA 62.529 62.529 62.753 -0.224 RESID 41 (P): CB 31.561 31.561 32.090 -0.529 RESID 42 (S): N 125.580 125.580 116.645 8.935 RESID 42 (S): HA 4.581 4.581 4.317 0.264 RESID 42 (S): CA 57.380 57.380 58.377 -0.997 RESID 42 (S): CB 64.562 64.562 63.865 0.697 RESID 42 (S): H 8.033 8.033 8.243 -0.210 RESID 43 (L): N 120.759 120.759 125.778 -5.019 RESID 43 (L): HA 3.914 3.914 4.019 -0.105 RESID 43 (L): CA 58.345 58.345 58.540 -0.195 RESID 43 (L): CB 40.856 40.856 41.662 -0.806 RESID 43 (L): H 9.289 9.289 8.696 0.593 RESID 44 (Q): N 115.948 115.948 118.904 -2.956 RESID 44 (Q): HA 3.727 3.727 4.063 -0.336 RESID 44 (Q): CA 60.136 60.136 59.374 0.762 RESID 44 (Q): CB 28.250 28.250 28.225 0.025 RESID 44 (Q): H 8.906 8.906 8.640 0.266 RESID 45 (L): N 119.419 119.419 119.297 0.122 RESID 45 (L): HA 3.925 3.925 3.982 -0.057 RESID 45 (L): CA 54.604 54.604 57.503 -2.899 RESID 45 (L): CB 40.627 40.627 41.477 -0.850 RESID 45 (L): H 8.078 8.078 8.010 0.068 RESID 46 (A): N 120.544 120.544 122.560 -2.016 RESID 46 (A): HA 4.048 4.048 3.941 0.107 RESID 46 (A): CA 55.744 55.744 55.328 0.416 RESID 46 (A): CB 19.733 19.733 17.980 1.753 RESID 46 (A): H 8.518 8.518 8.741 -0.223 RESID 47 (L): N 116.461 116.461 118.659 -2.198 RESID 47 (L): HA 4.215 4.215 3.813 0.402 RESID 47 (L): CA 57.501 57.501 58.067 -0.566 RESID 47 (L): CB 41.086 41.086 41.585 -0.499 RESID 47 (L): H 8.676 8.676 8.697 -0.021 RESID 48 (K): N 120.958 120.958 119.971 0.987 RESID 48 (K): HA 3.600 3.600 3.679 -0.079 RESID 48 (K): CA 59.929 59.929 59.648 0.281 RESID 48 (K): CB 32.268 32.268 32.277 -0.009 RESID 48 (K): H 8.036 8.036 8.059 -0.023 RESID 49 (I): N 120.407 120.407 120.320 0.087 RESID 49 (I): HA 3.599 3.599 3.859 -0.260 RESID 49 (I): CA 67.202 67.202 65.678 1.524 RESID 49 (I): CB 37.653 37.653 37.962 -0.309 RESID 49 (I): H 8.779 8.779 8.483 0.296 RESID 50 (A): N 120.480 120.480 123.026 -2.546 RESID 50 (A): HA 4.079 4.079 4.017 0.062 RESID 50 (A): CA 55.623 55.623 55.221 0.402 RESID 50 (A): CB 18.005 18.005 18.087 -0.082 RESID 50 (A): H 8.173 8.173 8.481 -0.308 RESID 51 (Y): N 117.118 117.118 120.116 -2.998 RESID 51 (Y): HA 4.365 4.365 3.975 0.390 RESID 51 (Y): CA 61.433 61.433 62.156 -0.723 RESID 51 (Y): CB 38.223 38.223 38.405 -0.182 RESID 51 (Y): H 8.169 8.169 8.080 0.089 RESID 52 (Y): N 118.548 118.548 115.989 2.559 RESID 52 (Y): HA 4.321 4.321 4.151 0.170 RESID 52 (Y): CA 62.969 62.969 60.581 2.388 RESID 52 (Y): CB 37.478 37.478 38.010 -0.532 RESID 52 (Y): H 9.062 9.062 7.610 1.452 RESID 53 (L): N 115.380 115.380 115.038 0.342 RESID 53 (L): HA 4.537 4.537 3.984 0.553 RESID 53 (L): CA 54.144 54.144 56.502 -2.358 RESID 53 (L): CB 40.096 40.096 42.210 -2.114 RESID 53 (L): H 8.394 8.394 8.330 0.064 RESID 54 (N): N 122.105 122.105 114.402 7.703 RESID 54 (N): HA 4.456 4.456 4.319 0.137 RESID 54 (N): CA 53.791 53.791 54.226 -0.435 RESID 54 (N): CB 37.758 37.758 37.594 0.164 RESID 54 (N): H 8.091 8.091 8.134 -0.043 RESID 55 (T): N 114.964 114.964 114.250 0.714 RESID 55 (T): HA 4.947 4.947 4.757 0.190 RESID 55 (T): CA 60.062 60.062 59.279 0.783 RESID 55 (T): CB 74.945 74.945 70.854 4.091 RESID 55 (T): H 8.248 8.248 7.888 0.360 RESID 56 (P): HA 4.610 4.610 4.552 0.058 RESID 56 (P): CA 62.842 62.842 62.801 0.041 RESID 56 (P): CB 31.946 31.946 32.525 -0.579 RESID 57 (L): N 127.597 127.597 125.216 2.381 RESID 57 (L): HA 4.071 4.071 4.084 -0.013 RESID 57 (L): CA 59.722 59.722 58.667 1.054 RESID 57 (L): CB 41.493 41.493 42.100 -0.607 RESID 57 (L): H 9.958 9.958 8.595 1.363 RESID 58 (E): N 123.260 123.260 119.001 4.259 RESID 58 (E): HA 4.886 4.886 4.330 0.556 RESID 58 (E): CA 58.517 58.517 59.017 -0.500 RESID 58 (E): CB 29.058 29.058 29.075 -0.017 RESID 58 (E): H 9.353 9.353 8.792 0.561 RESID 59 (D): N 117.681 117.681 118.772 -1.091 RESID 59 (D): HA 4.654 4.654 4.448 0.206 RESID 59 (D): CA 55.623 55.623 56.348 -0.725 RESID 59 (D): CB 39.991 39.991 41.078 -1.087 RESID 59 (D): H 8.012 8.012 7.740 0.272 RESID 60 (I): N 119.519 119.519 117.114 2.405 RESID 60 (I): HA 3.543 3.543 3.852 -0.309 RESID 60 (I): CA 63.906 63.906 63.184 0.722 RESID 60 (I): CB 39.416 39.416 39.208 0.208 RESID 60 (I): H 8.210 8.210 7.175 1.035 RESID 61 (F): N 116.030 116.030 117.776 -1.746 RESID 61 (F): HA 5.446 5.446 5.795 -0.349 RESID 61 (F): CA 55.821 55.821 55.706 0.114 RESID 61 (F): CB 41.965 41.965 42.202 -0.237 RESID 61 (F): H 8.530 8.530 8.694 -0.164 RESID 62 (Q): N 116.829 116.829 120.264 -3.435 RESID 62 (Q): HA 5.057 5.057 5.029 0.028 RESID 62 (Q): CA 53.989 53.989 53.765 0.224 RESID 62 (Q): CB 31.828 31.828 32.024 -0.196 RESID 62 (Q): H 8.737 8.737 8.966 -0.229 RESID 63 (W): N 125.623 125.623 121.851 3.772 RESID 63 (W): HA 5.207 5.207 5.608 -0.401 RESID 63 (W): CA 56.531 56.531 55.020 1.511 RESID 63 (W): CB 30.704 30.704 30.509 0.195 RESID 63 (W): H 9.464 9.464 8.861 0.603 RESID 64 (Q): N 127.029 127.029 121.974 5.055 RESID 64 (Q): HA 4.198 4.198 4.697 -0.499 RESID 64 (Q): CA 51.502 51.502 52.177 -0.675 RESID 64 (Q): CB 30.673 30.673 31.060 -0.387 RESID 64 (Q): H 7.977 7.977 9.289 -1.312 RESID 65 (P): HA 4.680 4.680 4.380 0.300 RESID 65 (P): CA 61.655 61.655 64.826 -3.171 RESID 65 (P): CB 31.500 31.500 32.126 -0.626 N HA C CA CB H RESID 3 (I): -19.693 0.213 ----- -0.061 -1.169 0.215 RESID 4 (N): -2.062 1.034 ----- -0.758 2.120 0.178 RESID 5 (N): -2.716 0.680 ----- -1.496 1.069 0.365 RESID 6 (L): -2.326 -0.113 ----- 0.595 -0.795 -0.621 RESID 7 (K): 0.433 -0.093 ----- 1.194 0.845 0.822 RESID 8 (L): -4.256 0.162 ----- -0.032 0.197 0.125 RESID 9 (I): 0.180 0.241 ----- -2.567 -1.102 -0.363 RESID 10 (R): -0.001 -0.006 ----- 0.694 -1.585 0.368 RESID 11 (E): -1.980 0.034 ----- 0.534 -0.214 0.434 RESID 12 (K): 2.977 0.159 ----- 0.196 -0.702 0.263 RESID 13 (K): 1.837 -0.063 ----- -0.575 -1.058 0.089 RESID 14 (K): -1.840 0.083 ----- 0.042 -1.525 0.417 RESID 15 (I): -2.702 0.468 ----- -0.438 2.555 -0.546 RESID 16 (S): 2.019 -0.188 ----- -0.609 0.310 0.122 RESID 17 (Q): -2.126 -0.148 ----- 1.760 1.321 0.464 RESID 18 (S): -3.597 0.489 ----- 1.192 2.936 0.233 RESID 19 (E): 2.171 -0.028 ----- -0.121 0.625 -0.098 RESID 20 (L): -2.472 0.205 ----- -0.104 -0.329 -0.030 RESID 21 (A): -1.797 -0.229 ----- 0.212 -1.207 -0.371 RESID 22 (A): -4.455 0.281 ----- -0.209 -0.840 -0.084 RESID 23 (L): 0.138 0.303 ----- -0.086 0.325 -0.930 RESID 24 (L): -0.956 -0.197 ----- -0.819 1.366 -0.661 RESID 25 (E): 0.210 -0.118 ----- -0.186 -0.265 0.448 RESID 26 (V): -1.088 0.205 ----- -1.198 0.110 -0.004 RESID 27 (S): -1.430 0.117 ----- -1.956 -2.015 -0.047 RESID 28 (R): -8.573 -0.229 ----- -0.544 -0.853 -0.718 RESID 29 (Q): -0.392 0.111 ----- 0.174 -0.126 -0.031 RESID 30 (T): 2.868 0.151 ----- 2.197 -1.869 0.278 RESID 31 (I): -4.312 -0.021 ----- -2.793 -1.721 -0.163 RESID 32 (N): -1.162 -0.045 ----- 0.047 0.953 -0.341 RESID 33 (G): 15.989 ----- ----- 0.268 ----- 0.055 RESID 34 (I): -0.561 0.441 ----- 0.285 -0.034 0.333 RESID 35 (E): 2.075 0.128 ----- 1.040 -0.838 -0.091 RESID 36 (K): -1.422 0.427 ----- -2.749 -1.325 -0.363 RESID 37 (N): 3.191 0.119 ----- 1.267 -1.648 0.363 RESID 38 (K): -5.118 0.101 ----- -0.804 -0.171 0.274 RESID 39 (Y): -0.116 -0.234 ----- -0.648 0.634 -0.366 RESID 40 (N): 3.168 0.380 ----- -1.590 -0.616 0.306 RESID 41 (P): ----- -0.601 ----- -0.224 -0.529 ----- RESID 42 (S): 8.935 0.264 ----- -0.997 0.697 -0.210 RESID 43 (L): -5.019 -0.105 ----- -0.195 -0.806 0.593 RESID 44 (Q): -2.956 -0.336 ----- 0.762 0.025 0.266 RESID 45 (L): 0.122 -0.057 ----- -2.899 -0.850 0.068 RESID 46 (A): -2.016 0.107 ----- 0.416 1.753 -0.223 RESID 47 (L): -2.198 0.402 ----- -0.566 -0.499 -0.021 RESID 48 (K): 0.987 -0.079 ----- 0.281 -0.009 -0.023 RESID 49 (I): 0.087 -0.260 ----- 1.524 -0.309 0.296 RESID 50 (A): -2.546 0.062 ----- 0.402 -0.082 -0.308 RESID 51 (Y): -2.998 0.390 ----- -0.723 -0.182 0.089 RESID 52 (Y): 2.559 0.170 ----- 2.388 -0.532 1.452 RESID 53 (L): 0.342 0.553 ----- -2.358 -2.114 0.064 RESID 54 (N): 7.703 0.137 ----- -0.435 0.164 -0.043 RESID 55 (T): 0.714 0.190 ----- 0.783 4.091 0.360 RESID 56 (P): ----- 0.058 ----- 0.041 -0.579 ----- RESID 57 (L): 2.381 -0.013 ----- 1.054 -0.607 1.363 RESID 58 (E): 4.259 0.556 ----- -0.500 -0.017 0.561 RESID 59 (D): -1.091 0.206 ----- -0.725 -1.087 0.272 RESID 60 (I): 2.405 -0.309 ----- 0.722 0.208 1.035 RESID 61 (F): -1.746 -0.349 ----- 0.114 -0.237 -0.164 RESID 62 (Q): -3.435 0.028 ----- 0.224 -0.196 -0.229 RESID 63 (W): 3.772 -0.401 ----- 1.511 0.195 0.603 RESID 64 (Q): 5.055 -0.499 ----- -0.675 -0.387 -1.312 RESID 65 (P): ----- 0.300 ----- -3.171 -0.626 ----- DATA CS_STAT_INFO N RMS: 4.468 ppm Count: 61 Average Difference: 0.361 +/- 4.491 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 65 Average Difference: -0.090 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 64 Average Difference: 0.169 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 63 Average Difference: 0.152 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 61 Average Difference: -0.100 +/- 0.502 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.521 2.868 RESID 2 (I): HA 5.121 5.121 4.957 0.164 RESID 2 (I): CA 60.173 60.173 58.983 1.190 RESID 2 (I): CB 39.132 39.132 39.332 -0.200 RESID 2 (I): H 9.112 9.112 7.674 1.438 RESID 3 (I): N 108.863 108.863 128.423 -19.560 RESID 3 (I): HA 4.433 4.433 4.169 0.264 RESID 3 (I): CA 60.154 60.154 60.603 -0.449 RESID 3 (I): CB 38.655 38.655 39.245 -0.590 RESID 3 (I): H 9.418 9.418 9.388 0.030 RESID 4 (N): N 123.919 123.919 126.388 -2.469 RESID 4 (N): HA 5.632 5.632 5.067 0.565 RESID 4 (N): CA 51.378 51.378 52.182 -0.804 RESID 4 (N): CB 41.037 41.037 39.161 1.876 RESID 4 (N): H 9.056 9.056 8.906 0.150 RESID 5 (N): N 120.944 120.944 124.046 -3.102 RESID 5 (N): HA 5.443 5.443 4.820 0.623 RESID 5 (N): CA 51.415 51.415 52.744 -1.329 RESID 5 (N): CB 39.813 39.813 38.645 1.168 RESID 5 (N): H 9.383 9.383 9.141 0.242 RESID 6 (L): N 120.594 120.594 122.988 -2.394 RESID 6 (L): HA 3.767 3.767 3.851 -0.084 RESID 6 (L): CA 59.699 59.699 59.257 0.442 RESID 6 (L): CB 40.805 40.805 41.639 -0.834 RESID 6 (L): H 8.531 8.531 9.290 -0.759 RESID 7 (K): N 118.212 118.212 118.043 0.169 RESID 7 (K): HA 3.933 3.933 3.957 -0.024 RESID 7 (K): CA 60.263 60.263 59.401 0.862 RESID 7 (K): CB 32.303 32.303 31.292 1.011 RESID 7 (K): H 8.933 8.933 8.197 0.736 RESID 8 (L): N 116.414 116.414 120.714 -4.300 RESID 8 (L): HA 4.173 4.173 4.027 0.146 RESID 8 (L): CA 57.390 57.390 57.317 0.073 RESID 8 (L): CB 42.028 42.028 41.868 0.160 RESID 8 (L): H 7.667 7.667 7.550 0.117 RESID 9 (I): N 119.134 119.134 118.526 0.608 RESID 9 (I): HA 3.814 3.814 3.535 0.279 RESID 9 (I): CA 62.856 62.856 65.278 -2.422 RESID 9 (I): CB 36.462 36.462 37.736 -1.274 RESID 9 (I): H 8.226 8.226 8.735 -0.509 RESID 10 (R): N 120.162 120.162 120.146 0.016 RESID 10 (R): HA 3.901 3.901 3.887 0.014 RESID 10 (R): CA 60.727 60.727 59.916 0.811 RESID 10 (R): CB 28.499 28.499 30.077 -1.578 RESID 10 (R): H 9.260 9.260 8.799 0.461 RESID 11 (E): N 115.948 115.948 118.483 -2.535 RESID 11 (E): HA 4.173 4.173 4.120 0.053 RESID 11 (E): CA 59.386 59.386 59.254 0.132 RESID 11 (E): CB 28.914 28.914 28.911 0.003 RESID 11 (E): H 8.701 8.701 8.317 0.384 RESID 12 (K): N 122.900 122.900 118.854 4.046 RESID 12 (K): HA 4.222 4.222 4.059 0.163 RESID 12 (K): CA 59.416 59.416 59.207 0.209 RESID 12 (K): CB 31.998 31.998 32.491 -0.493 RESID 12 (K): H 8.254 8.254 7.492 0.762 RESID 13 (K): N 116.385 116.385 114.889 1.496 RESID 13 (K): HA 4.297 4.297 4.373 -0.076 RESID 13 (K): CA 55.031 55.031 55.352 -0.321 RESID 13 (K): CB 31.549 31.549 33.067 -1.518 RESID 13 (K): H 7.809 7.809 7.513 0.296 RESID 14 (K): N 115.317 115.317 117.405 -2.088 RESID 14 (K): HA 3.982 3.982 3.967 0.015 RESID 14 (K): CA 56.888 56.888 56.777 0.111 RESID 14 (K): CB 28.286 28.286 29.530 -1.244 RESID 14 (K): H 8.069 8.069 7.864 0.205 RESID 15 (I): N 118.431 118.431 119.833 -1.402 RESID 15 (I): HA 4.623 4.623 4.213 0.410 RESID 15 (I): CA 59.199 59.199 59.057 0.142 RESID 15 (I): CB 40.896 40.896 37.484 3.412 RESID 15 (I): H 7.569 7.569 8.035 -0.466 RESID 16 (S): N 125.034 125.034 120.556 4.478 RESID 16 (S): HA 4.585 4.585 4.469 0.116 RESID 16 (S): CA 57.004 57.004 57.541 -0.537 RESID 16 (S): CB 64.914 64.914 64.177 0.737 RESID 16 (S): H 9.440 9.440 9.578 -0.138 RESID 17 (Q): N 120.228 120.228 126.406 -6.178 RESID 17 (Q): HA 3.787 3.787 4.011 -0.224 RESID 17 (Q): CA 61.516 61.516 59.824 1.692 RESID 17 (Q): CB 29.051 29.051 28.837 0.214 RESID 17 (Q): H 9.527 9.527 9.080 0.447 RESID 18 (S): N 112.979 112.979 114.835 -1.856 RESID 18 (S): HA 4.531 4.531 4.044 0.487 RESID 18 (S): CA 62.872 62.872 62.411 0.461 RESID 18 (S): CB 65.338 65.338 62.730 2.608 RESID 18 (S): H 8.949 8.949 8.140 0.809 RESID 19 (E): N 124.147 124.147 122.216 1.931 RESID 19 (E): HA 4.107 4.107 4.073 0.034 RESID 19 (E): CA 58.613 58.613 58.559 0.054 RESID 19 (E): CB 29.539 29.539 29.371 0.168 RESID 19 (E): H 8.331 8.331 7.461 0.870 RESID 20 (L): N 119.943 119.943 122.049 -2.106 RESID 20 (L): HA 4.154 4.154 3.918 0.236 RESID 20 (L): CA 57.574 57.574 57.689 -0.115 RESID 20 (L): CB 41.005 41.005 41.401 -0.396 RESID 20 (L): H 8.314 8.314 8.550 -0.236 RESID 21 (A): N 119.877 119.877 121.495 -1.618 RESID 21 (A): HA 3.724 3.724 3.923 -0.199 RESID 21 (A): CA 55.454 55.454 55.221 0.232 RESID 21 (A): CB 16.861 16.861 17.971 -1.110 RESID 21 (A): H 8.588 8.588 8.903 -0.315 RESID 22 (A): N 117.330 117.330 121.462 -4.132 RESID 22 (A): HA 4.264 4.264 4.012 0.252 RESID 22 (A): CA 54.609 54.609 54.512 0.097 RESID 22 (A): CB 17.656 17.656 18.474 -0.818 RESID 22 (A): H 7.813 7.813 7.695 0.118 RESID 23 (L): N 118.586 118.586 117.996 0.590 RESID 23 (L): HA 3.961 3.961 3.603 0.358 RESID 23 (L): CA 57.100 57.100 57.181 -0.081 RESID 23 (L): CB 41.424 41.424 41.276 0.148 RESID 23 (L): H 7.538 7.538 7.991 -0.453 RESID 24 (L): N 114.488 114.488 115.715 -1.227 RESID 24 (L): HA 4.264 4.264 4.271 -0.007 RESID 24 (L): CA 54.794 54.794 55.759 -0.965 RESID 24 (L): CB 43.433 43.433 42.195 1.238 RESID 24 (L): H 7.449 7.449 8.181 -0.732 RESID 25 (E): N 114.895 114.895 115.329 -0.434 RESID 25 (E): HA 3.966 3.966 3.974 -0.008 RESID 25 (E): CA 57.148 57.148 57.224 -0.076 RESID 25 (E): CB 26.993 26.993 27.429 -0.436 RESID 25 (E): H 8.029 8.029 7.909 0.120 RESID 26 (V): N 109.738 109.738 113.038 -3.300 RESID 26 (V): HA 4.890 4.890 4.572 0.318 RESID 26 (V): CA 58.281 58.281 59.099 -0.818 RESID 26 (V): CB 35.295 35.295 35.330 -0.035 RESID 26 (V): H 7.989 7.989 7.902 0.087 RESID 27 (S): N 114.381 114.381 115.441 -1.060 RESID 27 (S): HA 4.644 4.644 4.502 0.142 RESID 27 (S): CA 56.445 56.445 57.810 -1.365 RESID 27 (S): CB 62.251 62.251 64.349 -2.098 RESID 27 (S): H 8.618 8.618 8.236 0.382 RESID 28 (R): N 115.323 115.323 122.992 -7.669 RESID 28 (R): HA 3.748 3.748 3.969 -0.221 RESID 28 (R): CA 59.919 59.919 60.053 -0.134 RESID 28 (R): CB 29.050 29.050 29.975 -0.925 RESID 28 (R): H 8.242 8.242 8.854 -0.612 RESID 29 (Q): N 117.343 117.343 115.571 1.772 RESID 29 (Q): HA 4.174 4.174 4.123 0.051 RESID 29 (Q): CA 59.085 59.085 59.120 -0.035 RESID 29 (Q): CB 27.568 27.568 27.676 -0.108 RESID 29 (Q): H 8.827 8.827 8.881 -0.054 RESID 30 (T): N 119.996 119.996 117.386 2.610 RESID 30 (T): HA 4.434 4.434 4.290 0.144 RESID 30 (T): CA 67.621 67.621 66.670 0.951 RESID 30 (T): CB 66.513 66.513 68.347 -1.834 RESID 30 (T): H 8.132 8.132 7.662 0.470 RESID 31 (I): N 118.828 118.828 121.407 -2.579 RESID 31 (I): HA 3.786 3.786 3.774 0.012 RESID 31 (I): CA 61.029 61.029 63.675 -2.646 RESID 31 (I): CB 35.077 35.077 36.746 -1.669 RESID 31 (I): H 7.163 7.163 7.406 -0.243 RESID 32 (N): N 118.098 118.098 119.063 -0.965 RESID 32 (N): HA 4.355 4.355 4.438 -0.083 RESID 32 (N): CA 57.254 57.254 57.153 0.101 RESID 32 (N): CB 39.248 39.248 38.484 0.763 RESID 32 (N): H 8.656 8.656 8.656 -0.000 RESID 33 (G): N 124.952 124.952 108.940 16.012 RESID 33 (G): CA 47.140 47.140 46.956 0.183 RESID 33 (G): H 8.643 8.643 8.867 -0.224 RESID 34 (I): N 122.233 122.233 123.109 -0.876 RESID 34 (I): HA 4.304 4.304 3.952 0.352 RESID 34 (I): CA 64.804 64.804 64.506 0.298 RESID 34 (I): CB 38.286 38.286 38.156 0.130 RESID 34 (I): H 8.203 8.203 7.619 0.584 RESID 35 (E): N 120.686 120.686 119.854 0.832 RESID 35 (E): HA 4.214 4.214 4.050 0.164 RESID 35 (E): CA 59.692 59.692 58.844 0.848 RESID 35 (E): CB 28.852 28.852 29.329 -0.477 RESID 35 (E): H 8.575 8.575 8.050 0.525 RESID 36 (K): N 116.029 116.029 117.104 -1.075 RESID 36 (K): HA 4.521 4.521 4.287 0.234 RESID 36 (K): CA 55.507 55.507 55.174 0.333 RESID 36 (K): CB 31.939 31.939 31.342 0.597 RESID 36 (K): H 8.107 8.107 8.240 -0.133 RESID 37 (N): N 114.692 114.692 113.145 1.547 RESID 37 (N): HA 4.749 4.749 4.257 0.492 RESID 37 (N): CA 54.788 54.788 54.554 0.234 RESID 37 (N): CB 36.949 36.949 36.502 0.447 RESID 37 (N): H 8.240 8.240 7.789 0.451 RESID 38 (K): N 115.098 115.098 116.960 -1.862 RESID 38 (K): HA 4.436 4.436 4.043 0.393 RESID 38 (K): CA 56.178 56.178 58.683 -2.505 RESID 38 (K): CB 33.236 33.236 33.020 0.216 RESID 38 (K): H 8.727 8.727 8.259 0.468 RESID 39 (Y): N 117.011 117.011 113.083 3.928 RESID 39 (Y): HA 4.629 4.629 4.752 -0.123 RESID 39 (Y): CA 55.559 55.559 55.664 -0.105 RESID 39 (Y): CB 39.903 39.903 39.038 0.865 RESID 39 (Y): H 7.087 7.087 7.009 0.078 RESID 40 (N): N 123.595 123.595 120.951 2.644 RESID 40 (N): HA 5.253 5.253 4.854 0.399 RESID 40 (N): CA 49.772 49.772 51.077 -1.305 RESID 40 (N): CB 38.476 38.476 39.026 -0.550 RESID 40 (N): H 8.842 8.842 8.479 0.363 RESID 41 (P): HA 3.809 3.809 4.434 -0.625 RESID 41 (P): CA 62.529 62.529 62.672 -0.143 RESID 41 (P): CB 31.561 31.561 32.224 -0.663 RESID 42 (S): N 125.580 125.580 116.015 9.565 RESID 42 (S): HA 4.581 4.581 4.250 0.331 RESID 42 (S): CA 57.380 57.380 57.861 -0.481 RESID 42 (S): CB 64.562 64.562 63.956 0.606 RESID 42 (S): H 8.033 8.033 8.188 -0.155 RESID 43 (L): N 120.759 120.759 124.482 -3.723 RESID 43 (L): HA 3.914 3.914 4.041 -0.127 RESID 43 (L): CA 58.345 58.345 58.441 -0.096 RESID 43 (L): CB 40.856 40.856 40.983 -0.127 RESID 43 (L): H 9.289 9.289 8.720 0.569 RESID 44 (Q): N 115.948 115.948 118.862 -2.914 RESID 44 (Q): HA 3.727 3.727 4.130 -0.403 RESID 44 (Q): CA 60.136 60.136 59.191 0.945 RESID 44 (Q): CB 28.250 28.250 28.435 -0.185 RESID 44 (Q): H 8.906 8.906 8.612 0.294 RESID 45 (L): N 119.419 119.419 119.540 -0.121 RESID 45 (L): HA 3.925 3.925 4.054 -0.129 RESID 45 (L): CA 54.604 54.604 57.414 -2.810 RESID 45 (L): CB 40.627 40.627 41.441 -0.814 RESID 45 (L): H 8.078 8.078 7.986 0.092 RESID 46 (A): N 120.544 120.544 122.140 -1.596 RESID 46 (A): HA 4.048 4.048 4.039 0.009 RESID 46 (A): CA 55.744 55.744 55.341 0.403 RESID 46 (A): CB 19.733 19.733 18.236 1.497 RESID 46 (A): H 8.518 8.518 8.798 -0.280 RESID 47 (L): N 116.461 116.461 118.983 -2.522 RESID 47 (L): HA 4.215 4.215 3.898 0.317 RESID 47 (L): CA 57.501 57.501 58.072 -0.571 RESID 47 (L): CB 41.086 41.086 41.630 -0.544 RESID 47 (L): H 8.676 8.676 8.313 0.363 RESID 48 (K): N 120.958 120.958 120.274 0.684 RESID 48 (K): HA 3.600 3.600 3.990 -0.390 RESID 48 (K): CA 59.929 59.929 60.054 -0.125 RESID 48 (K): CB 32.268 32.268 32.462 -0.194 RESID 48 (K): H 8.036 8.036 8.478 -0.442 RESID 49 (I): N 120.407 120.407 120.238 0.169 RESID 49 (I): HA 3.599 3.599 3.873 -0.274 RESID 49 (I): CA 67.202 67.202 65.306 1.896 RESID 49 (I): CB 37.653 37.653 37.820 -0.167 RESID 49 (I): H 8.779 8.779 8.647 0.132 RESID 50 (A): N 120.480 120.480 124.045 -3.565 RESID 50 (A): HA 4.079 4.079 4.131 -0.052 RESID 50 (A): CA 55.623 55.623 55.222 0.401 RESID 50 (A): CB 18.005 18.005 18.291 -0.286 RESID 50 (A): H 8.173 8.173 8.358 -0.185 RESID 51 (Y): N 117.118 117.118 120.235 -3.117 RESID 51 (Y): HA 4.365 4.365 3.982 0.383 RESID 51 (Y): CA 61.433 61.433 62.078 -0.645 RESID 51 (Y): CB 38.223 38.223 38.401 -0.178 RESID 51 (Y): H 8.169 8.169 8.566 -0.397 RESID 52 (Y): N 118.548 118.548 116.523 2.025 RESID 52 (Y): HA 4.321 4.321 4.111 0.210 RESID 52 (Y): CA 62.969 62.969 61.629 1.340 RESID 52 (Y): CB 37.478 37.478 38.378 -0.900 RESID 52 (Y): H 9.062 9.062 8.251 0.811 RESID 53 (L): N 115.380 115.380 116.368 -0.988 RESID 53 (L): HA 4.537 4.537 4.082 0.455 RESID 53 (L): CA 54.144 54.144 56.448 -2.304 RESID 53 (L): CB 40.096 40.096 42.271 -2.175 RESID 53 (L): H 8.394 8.394 8.664 -0.270 RESID 54 (N): N 122.105 122.105 114.377 7.728 RESID 54 (N): HA 4.456 4.456 4.334 0.122 RESID 54 (N): CA 53.791 53.791 54.329 -0.538 RESID 54 (N): CB 37.758 37.758 37.272 0.486 RESID 54 (N): H 8.091 8.091 8.089 0.002 RESID 55 (T): N 114.964 114.964 114.935 0.029 RESID 55 (T): HA 4.947 4.947 4.746 0.201 RESID 55 (T): CA 60.062 60.062 60.007 0.055 RESID 55 (T): CB 74.945 74.945 71.238 3.707 RESID 55 (T): H 8.248 8.248 8.215 0.033 RESID 56 (P): HA 4.610 4.610 4.612 -0.002 RESID 56 (P): CA 62.842 62.842 62.677 0.165 RESID 56 (P): CB 31.946 31.946 32.501 -0.555 RESID 57 (L): N 127.597 127.597 125.145 2.452 RESID 57 (L): HA 4.071 4.071 4.131 -0.060 RESID 57 (L): CA 59.722 59.722 58.663 1.059 RESID 57 (L): CB 41.493 41.493 42.214 -0.721 RESID 57 (L): H 9.958 9.958 8.567 1.391 RESID 58 (E): N 123.260 123.260 118.686 4.574 RESID 58 (E): HA 4.886 4.886 4.332 0.554 RESID 58 (E): CA 58.517 58.517 58.916 -0.399 RESID 58 (E): CB 29.058 29.058 29.039 0.019 RESID 58 (E): H 9.353 9.353 8.848 0.505 RESID 59 (D): N 117.681 117.681 117.289 0.392 RESID 59 (D): HA 4.654 4.654 4.417 0.237 RESID 59 (D): CA 55.623 55.623 56.523 -0.900 RESID 59 (D): CB 39.991 39.991 40.931 -0.940 RESID 59 (D): H 8.012 8.012 7.938 0.074 RESID 60 (I): N 119.519 119.519 117.281 2.238 RESID 60 (I): HA 3.543 3.543 3.701 -0.158 RESID 60 (I): CA 63.906 63.906 63.502 0.404 RESID 60 (I): CB 39.416 39.416 38.577 0.839 RESID 60 (I): H 8.210 8.210 7.126 1.084 RESID 61 (F): N 116.030 116.030 118.673 -2.643 RESID 61 (F): HA 5.446 5.446 5.599 -0.153 RESID 61 (F): CA 55.821 55.821 55.621 0.200 RESID 61 (F): CB 41.965 41.965 39.811 2.154 RESID 61 (F): H 8.530 8.530 8.582 -0.052 RESID 62 (Q): N 116.829 116.829 122.248 -5.419 RESID 62 (Q): HA 5.057 5.057 5.018 0.039 RESID 62 (Q): CA 53.989 53.989 53.819 0.169 RESID 62 (Q): CB 31.828 31.828 30.956 0.872 RESID 62 (Q): H 8.737 8.737 9.214 -0.477 RESID 63 (W): N 125.623 125.623 123.363 2.260 RESID 63 (W): HA 5.207 5.207 5.438 -0.231 RESID 63 (W): CA 56.531 56.531 55.319 1.212 RESID 63 (W): CB 30.704 30.704 30.427 0.277 RESID 63 (W): H 9.464 9.464 8.934 0.530 RESID 64 (Q): N 127.029 127.029 119.479 7.550 RESID 64 (Q): HA 4.198 4.198 4.465 -0.267 RESID 64 (Q): CA 51.502 51.502 52.419 -0.917 RESID 64 (Q): CB 30.673 30.673 28.252 2.421 RESID 64 (Q): H 7.977 7.977 8.552 -0.575 RESID 65 (P): HA 4.680 4.680 4.000 0.680 RESID 65 (P): CA 61.655 61.655 62.752 -1.097 RESID 65 (P): CB 31.500 31.500 31.980 -0.480 N HA C CA CB H RESID 3 (I): -19.560 0.264 ----- -0.449 -0.590 0.030 RESID 4 (N): -2.469 0.565 ----- -0.804 1.876 0.150 RESID 5 (N): -3.102 0.623 ----- -1.329 1.168 0.242 RESID 6 (L): -2.394 -0.084 ----- 0.442 -0.834 -0.759 RESID 7 (K): 0.169 -0.024 ----- 0.862 1.011 0.736 RESID 8 (L): -4.300 0.146 ----- 0.073 0.160 0.117 RESID 9 (I): 0.608 0.279 ----- -2.422 -1.274 -0.509 RESID 10 (R): 0.016 0.014 ----- 0.811 -1.578 0.461 RESID 11 (E): -2.535 0.053 ----- 0.132 0.003 0.384 RESID 12 (K): 4.046 0.163 ----- 0.209 -0.493 0.762 RESID 13 (K): 1.496 -0.076 ----- -0.321 -1.518 0.296 RESID 14 (K): -2.088 0.015 ----- 0.111 -1.244 0.205 RESID 15 (I): -1.402 0.410 ----- 0.142 3.412 -0.466 RESID 16 (S): 4.478 0.116 ----- -0.537 0.737 -0.138 RESID 17 (Q): -6.178 -0.224 ----- 1.692 0.214 0.447 RESID 18 (S): -1.856 0.487 ----- 0.461 2.608 0.809 RESID 19 (E): 1.931 0.034 ----- 0.054 0.168 0.870 RESID 20 (L): -2.106 0.236 ----- -0.115 -0.396 -0.236 RESID 21 (A): -1.618 -0.199 ----- 0.232 -1.110 -0.315 RESID 22 (A): -4.132 0.252 ----- 0.097 -0.818 0.118 RESID 23 (L): 0.590 0.358 ----- -0.081 0.148 -0.453 RESID 24 (L): -1.227 -0.007 ----- -0.965 1.238 -0.732 RESID 25 (E): -0.434 -0.008 ----- -0.076 -0.436 0.120 RESID 26 (V): -3.300 0.318 ----- -0.818 -0.035 0.087 RESID 27 (S): -1.060 0.142 ----- -1.365 -2.098 0.382 RESID 28 (R): -7.669 -0.221 ----- -0.134 -0.925 -0.612 RESID 29 (Q): 1.772 0.051 ----- -0.035 -0.108 -0.054 RESID 30 (T): 2.610 0.144 ----- 0.951 -1.834 0.470 RESID 31 (I): -2.579 0.012 ----- -2.646 -1.669 -0.243 RESID 32 (N): -0.965 -0.083 ----- 0.101 0.763 -0.000 RESID 33 (G): 16.012 ----- ----- 0.183 ----- -0.224 RESID 34 (I): -0.876 0.352 ----- 0.298 0.130 0.584 RESID 35 (E): 0.832 0.164 ----- 0.848 -0.477 0.525 RESID 36 (K): -1.075 0.234 ----- 0.333 0.597 -0.133 RESID 37 (N): 1.547 0.492 ----- 0.234 0.447 0.451 RESID 38 (K): -1.862 0.393 ----- -2.505 0.216 0.468 RESID 39 (Y): 3.928 -0.123 ----- -0.105 0.865 0.078 RESID 40 (N): 2.644 0.399 ----- -1.305 -0.550 0.363 RESID 41 (P): ----- -0.625 ----- -0.143 -0.663 ----- RESID 42 (S): 9.565 0.331 ----- -0.481 0.606 -0.155 RESID 43 (L): -3.723 -0.127 ----- -0.096 -0.127 0.569 RESID 44 (Q): -2.914 -0.403 ----- 0.945 -0.185 0.294 RESID 45 (L): -0.121 -0.129 ----- -2.810 -0.814 0.092 RESID 46 (A): -1.596 0.009 ----- 0.403 1.497 -0.280 RESID 47 (L): -2.522 0.317 ----- -0.571 -0.544 0.363 RESID 48 (K): 0.684 -0.390 ----- -0.125 -0.194 -0.442 RESID 49 (I): 0.169 -0.274 ----- 1.896 -0.167 0.132 RESID 50 (A): -3.565 -0.052 ----- 0.401 -0.286 -0.185 RESID 51 (Y): -3.117 0.383 ----- -0.645 -0.178 -0.397 RESID 52 (Y): 2.025 0.210 ----- 1.340 -0.900 0.811 RESID 53 (L): -0.988 0.455 ----- -2.304 -2.175 -0.270 RESID 54 (N): 7.728 0.122 ----- -0.538 0.486 0.002 RESID 55 (T): 0.029 0.201 ----- 0.055 3.707 0.033 RESID 56 (P): ----- -0.002 ----- 0.165 -0.555 ----- RESID 57 (L): 2.452 -0.060 ----- 1.059 -0.721 1.391 RESID 58 (E): 4.574 0.554 ----- -0.399 0.019 0.505 RESID 59 (D): 0.392 0.237 ----- -0.900 -0.940 0.074 RESID 60 (I): 2.238 -0.158 ----- 0.404 0.839 1.084 RESID 61 (F): -2.643 -0.153 ----- 0.200 2.154 -0.052 RESID 62 (Q): -5.419 0.039 ----- 0.169 0.872 -0.477 RESID 63 (W): 2.260 -0.231 ----- 1.212 0.277 0.530 RESID 64 (Q): 7.550 -0.267 ----- -0.917 2.421 -0.575 RESID 65 (P): ----- 0.680 ----- -1.097 -0.480 ----- DATA CS_STAT_INFO N RMS: 4.564 ppm Count: 61 Average Difference: 0.265 +/- 4.594 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 65 Average Difference: -0.114 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 64 Average Difference: 0.146 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 63 Average Difference: -0.024 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 61 Average Difference: -0.144 +/- 0.486 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.718 2.671 RESID 2 (I): HA 5.121 5.121 5.206 -0.085 RESID 2 (I): CA 60.173 60.173 59.125 1.048 RESID 2 (I): CB 39.132 39.132 39.189 -0.057 RESID 2 (I): H 9.112 9.112 7.778 1.334 RESID 3 (I): N 108.863 108.863 128.270 -19.407 RESID 3 (I): HA 4.433 4.433 4.259 0.174 RESID 3 (I): CA 60.154 60.154 60.369 -0.215 RESID 3 (I): CB 38.655 38.655 39.625 -0.970 RESID 3 (I): H 9.418 9.418 9.228 0.190 RESID 4 (N): N 123.919 123.919 125.891 -1.972 RESID 4 (N): HA 5.632 5.632 4.984 0.648 RESID 4 (N): CA 51.378 51.378 50.851 0.527 RESID 4 (N): CB 41.037 41.037 38.641 2.396 RESID 4 (N): H 9.056 9.056 8.836 0.220 RESID 5 (N): N 120.944 120.944 123.251 -2.307 RESID 5 (N): HA 5.443 5.443 4.691 0.752 RESID 5 (N): CA 51.415 51.415 53.131 -1.716 RESID 5 (N): CB 39.813 39.813 37.606 2.207 RESID 5 (N): H 9.383 9.383 9.154 0.229 RESID 6 (L): N 120.594 120.594 122.581 -1.987 RESID 6 (L): HA 3.767 3.767 3.854 -0.087 RESID 6 (L): CA 59.699 59.699 58.583 1.116 RESID 6 (L): CB 40.805 40.805 41.597 -0.792 RESID 6 (L): H 8.531 8.531 7.667 0.864 RESID 7 (K): N 118.212 118.212 118.297 -0.085 RESID 7 (K): HA 3.933 3.933 3.974 -0.041 RESID 7 (K): CA 60.263 60.263 59.368 0.895 RESID 7 (K): CB 32.303 32.303 31.395 0.908 RESID 7 (K): H 8.933 8.933 7.646 1.287 RESID 8 (L): N 116.414 116.414 120.492 -4.078 RESID 8 (L): HA 4.173 4.173 4.045 0.128 RESID 8 (L): CA 57.390 57.390 57.238 0.152 RESID 8 (L): CB 42.028 42.028 41.897 0.131 RESID 8 (L): H 7.667 7.667 7.559 0.108 RESID 9 (I): N 119.134 119.134 118.948 0.186 RESID 9 (I): HA 3.814 3.814 3.558 0.256 RESID 9 (I): CA 62.856 62.856 65.204 -2.348 RESID 9 (I): CB 36.462 36.462 37.576 -1.114 RESID 9 (I): H 8.226 8.226 8.677 -0.451 RESID 10 (R): N 120.162 120.162 120.072 0.090 RESID 10 (R): HA 3.901 3.901 3.805 0.096 RESID 10 (R): CA 60.727 60.727 59.951 0.776 RESID 10 (R): CB 28.499 28.499 30.127 -1.627 RESID 10 (R): H 9.260 9.260 8.740 0.520 RESID 11 (E): N 115.948 115.948 118.104 -2.156 RESID 11 (E): HA 4.173 4.173 4.071 0.102 RESID 11 (E): CA 59.386 59.386 59.418 -0.032 RESID 11 (E): CB 28.914 28.914 28.994 -0.080 RESID 11 (E): H 8.701 8.701 7.849 0.852 RESID 12 (K): N 122.900 122.900 119.491 3.409 RESID 12 (K): HA 4.222 4.222 4.060 0.162 RESID 12 (K): CA 59.416 59.416 59.381 0.035 RESID 12 (K): CB 31.998 31.998 32.334 -0.336 RESID 12 (K): H 8.254 8.254 7.441 0.813 RESID 13 (K): N 116.385 116.385 115.372 1.013 RESID 13 (K): HA 4.297 4.297 4.307 -0.010 RESID 13 (K): CA 55.031 55.031 55.474 -0.443 RESID 13 (K): CB 31.549 31.549 32.532 -0.983 RESID 13 (K): H 7.809 7.809 7.612 0.197 RESID 14 (K): N 115.317 115.317 116.562 -1.245 RESID 14 (K): HA 3.982 3.982 3.923 0.059 RESID 14 (K): CA 56.888 56.888 56.734 0.154 RESID 14 (K): CB 28.286 28.286 29.811 -1.525 RESID 14 (K): H 8.069 8.069 7.291 0.778 RESID 15 (I): N 118.431 118.431 120.465 -2.034 RESID 15 (I): HA 4.623 4.623 4.202 0.421 RESID 15 (I): CA 59.199 59.199 60.084 -0.885 RESID 15 (I): CB 40.896 40.896 38.624 2.272 RESID 15 (I): H 7.569 7.569 8.245 -0.676 RESID 16 (S): N 125.034 125.034 121.505 3.529 RESID 16 (S): HA 4.585 4.585 4.465 0.120 RESID 16 (S): CA 57.004 57.004 57.953 -0.949 RESID 16 (S): CB 64.914 64.914 64.562 0.352 RESID 16 (S): H 9.440 9.440 9.367 0.073 RESID 17 (Q): N 120.228 120.228 124.519 -4.291 RESID 17 (Q): HA 3.787 3.787 4.068 -0.281 RESID 17 (Q): CA 61.516 61.516 59.677 1.839 RESID 17 (Q): CB 29.051 29.051 28.854 0.197 RESID 17 (Q): H 9.527 9.527 8.989 0.538 RESID 18 (S): N 112.979 112.979 115.299 -2.320 RESID 18 (S): HA 4.531 4.531 4.038 0.493 RESID 18 (S): CA 62.872 62.872 61.853 1.018 RESID 18 (S): CB 65.338 65.338 62.394 2.944 RESID 18 (S): H 8.949 8.949 8.007 0.942 RESID 19 (E): N 124.147 124.147 122.341 1.806 RESID 19 (E): HA 4.107 4.107 4.072 0.035 RESID 19 (E): CA 58.613 58.613 59.730 -1.117 RESID 19 (E): CB 29.539 29.539 29.301 0.238 RESID 19 (E): H 8.331 8.331 8.048 0.283 RESID 20 (L): N 119.943 119.943 120.741 -0.798 RESID 20 (L): HA 4.154 4.154 3.952 0.202 RESID 20 (L): CA 57.574 57.574 57.958 -0.383 RESID 20 (L): CB 41.005 41.005 41.542 -0.537 RESID 20 (L): H 8.314 8.314 8.444 -0.130 RESID 21 (A): N 119.877 119.877 122.183 -2.306 RESID 21 (A): HA 3.724 3.724 3.951 -0.227 RESID 21 (A): CA 55.454 55.454 55.279 0.175 RESID 21 (A): CB 16.861 16.861 18.060 -1.199 RESID 21 (A): H 8.588 8.588 8.938 -0.350 RESID 22 (A): N 117.330 117.330 121.694 -4.364 RESID 22 (A): HA 4.264 4.264 3.958 0.306 RESID 22 (A): CA 54.609 54.609 54.903 -0.294 RESID 22 (A): CB 17.656 17.656 18.553 -0.897 RESID 22 (A): H 7.813 7.813 8.244 -0.431 RESID 23 (L): N 118.586 118.586 118.598 -0.012 RESID 23 (L): HA 3.961 3.961 3.569 0.392 RESID 23 (L): CA 57.100 57.100 57.207 -0.107 RESID 23 (L): CB 41.424 41.424 41.249 0.175 RESID 23 (L): H 7.538 7.538 8.457 -0.919 RESID 24 (L): N 114.488 114.488 117.005 -2.517 RESID 24 (L): HA 4.264 4.264 4.435 -0.171 RESID 24 (L): CA 54.794 54.794 55.590 -0.796 RESID 24 (L): CB 43.433 43.433 41.952 1.481 RESID 24 (L): H 7.449 7.449 8.499 -1.050 RESID 25 (E): N 114.895 114.895 114.541 0.354 RESID 25 (E): HA 3.966 3.966 3.986 -0.020 RESID 25 (E): CA 57.148 57.148 57.548 -0.401 RESID 25 (E): CB 26.993 26.993 27.137 -0.143 RESID 25 (E): H 8.029 8.029 7.656 0.373 RESID 26 (V): N 109.738 109.738 111.596 -1.858 RESID 26 (V): HA 4.890 4.890 4.769 0.121 RESID 26 (V): CA 58.281 58.281 59.548 -1.267 RESID 26 (V): CB 35.295 35.295 35.042 0.253 RESID 26 (V): H 7.989 7.989 8.024 -0.035 RESID 27 (S): N 114.381 114.381 115.997 -1.616 RESID 27 (S): HA 4.644 4.644 4.477 0.167 RESID 27 (S): CA 56.445 56.445 58.084 -1.639 RESID 27 (S): CB 62.251 62.251 64.108 -1.857 RESID 27 (S): H 8.618 8.618 8.368 0.250 RESID 28 (R): N 115.323 115.323 123.859 -8.536 RESID 28 (R): HA 3.748 3.748 3.964 -0.216 RESID 28 (R): CA 59.919 59.919 60.286 -0.367 RESID 28 (R): CB 29.050 29.050 29.875 -0.825 RESID 28 (R): H 8.242 8.242 8.944 -0.702 RESID 29 (Q): N 117.343 117.343 115.740 1.603 RESID 29 (Q): HA 4.174 4.174 4.237 -0.063 RESID 29 (Q): CA 59.085 59.085 58.869 0.216 RESID 29 (Q): CB 27.568 27.568 27.782 -0.214 RESID 29 (Q): H 8.827 8.827 8.807 0.020 RESID 30 (T): N 119.996 119.996 116.685 3.311 RESID 30 (T): HA 4.434 4.434 4.290 0.144 RESID 30 (T): CA 67.621 67.621 65.536 2.085 RESID 30 (T): CB 66.513 66.513 68.293 -1.780 RESID 30 (T): H 8.132 8.132 7.644 0.488 RESID 31 (I): N 118.828 118.828 123.172 -4.344 RESID 31 (I): HA 3.786 3.786 3.815 -0.029 RESID 31 (I): CA 61.029 61.029 63.273 -2.244 RESID 31 (I): CB 35.077 35.077 36.719 -1.642 RESID 31 (I): H 7.163 7.163 7.538 -0.375 RESID 32 (N): N 118.098 118.098 118.814 -0.716 RESID 32 (N): HA 4.355 4.355 4.391 -0.036 RESID 32 (N): CA 57.254 57.254 56.178 1.075 RESID 32 (N): CB 39.248 39.248 38.440 0.809 RESID 32 (N): H 8.656 8.656 8.812 -0.156 RESID 33 (G): N 124.952 124.952 106.932 18.020 RESID 33 (G): CA 47.140 47.140 46.830 0.310 RESID 33 (G): H 8.643 8.643 8.619 0.024 RESID 34 (I): N 122.233 122.233 120.730 1.503 RESID 34 (I): HA 4.304 4.304 3.744 0.560 RESID 34 (I): CA 64.804 64.804 63.755 1.049 RESID 34 (I): CB 38.286 38.286 38.138 0.148 RESID 34 (I): H 8.203 8.203 7.730 0.473 RESID 35 (E): N 120.686 120.686 117.857 2.829 RESID 35 (E): HA 4.214 4.214 4.012 0.202 RESID 35 (E): CA 59.692 59.692 59.191 0.501 RESID 35 (E): CB 28.852 28.852 29.881 -1.029 RESID 35 (E): H 8.575 8.575 7.895 0.680 RESID 36 (K): N 116.029 116.029 117.085 -1.056 RESID 36 (K): HA 4.521 4.521 4.147 0.374 RESID 36 (K): CA 55.507 55.507 58.160 -2.653 RESID 36 (K): CB 31.939 31.939 33.739 -1.800 RESID 36 (K): H 8.107 8.107 7.839 0.268 RESID 37 (N): N 114.692 114.692 114.748 -0.056 RESID 37 (N): HA 4.749 4.749 4.807 -0.058 RESID 37 (N): CA 54.788 54.788 53.209 1.579 RESID 37 (N): CB 36.949 36.949 40.121 -3.172 RESID 37 (N): H 8.240 8.240 8.407 -0.167 RESID 38 (K): N 115.098 115.098 121.960 -6.862 RESID 38 (K): HA 4.436 4.436 4.424 0.012 RESID 38 (K): CA 56.178 56.178 56.931 -0.753 RESID 38 (K): CB 33.236 33.236 33.742 -0.506 RESID 38 (K): H 8.727 8.727 8.383 0.344 RESID 39 (Y): N 117.011 117.011 117.005 0.006 RESID 39 (Y): HA 4.629 4.629 4.809 -0.180 RESID 39 (Y): CA 55.559 55.559 56.219 -0.660 RESID 39 (Y): CB 39.903 39.903 38.982 0.921 RESID 39 (Y): H 7.087 7.087 7.492 -0.405 RESID 40 (N): N 123.595 123.595 121.216 2.379 RESID 40 (N): HA 5.253 5.253 4.791 0.462 RESID 40 (N): CA 49.772 49.772 51.539 -1.767 RESID 40 (N): CB 38.476 38.476 39.119 -0.643 RESID 40 (N): H 8.842 8.842 8.495 0.347 RESID 41 (P): HA 3.809 3.809 4.568 -0.759 RESID 41 (P): CA 62.529 62.529 62.746 -0.217 RESID 41 (P): CB 31.561 31.561 32.149 -0.588 RESID 42 (S): N 125.580 125.580 116.250 9.330 RESID 42 (S): HA 4.581 4.581 4.266 0.315 RESID 42 (S): CA 57.380 57.380 58.187 -0.807 RESID 42 (S): CB 64.562 64.562 64.016 0.546 RESID 42 (S): H 8.033 8.033 8.241 -0.208 RESID 43 (L): N 120.759 120.759 125.431 -4.672 RESID 43 (L): HA 3.914 3.914 4.001 -0.087 RESID 43 (L): CA 58.345 58.345 58.494 -0.149 RESID 43 (L): CB 40.856 40.856 41.496 -0.640 RESID 43 (L): H 9.289 9.289 8.774 0.515 RESID 44 (Q): N 115.948 115.948 118.814 -2.866 RESID 44 (Q): HA 3.727 3.727 4.073 -0.346 RESID 44 (Q): CA 60.136 60.136 59.386 0.750 RESID 44 (Q): CB 28.250 28.250 28.177 0.073 RESID 44 (Q): H 8.906 8.906 8.653 0.253 RESID 45 (L): N 119.419 119.419 119.433 -0.014 RESID 45 (L): HA 3.925 3.925 3.983 -0.058 RESID 45 (L): CA 54.604 54.604 57.551 -2.947 RESID 45 (L): CB 40.627 40.627 41.492 -0.865 RESID 45 (L): H 8.078 8.078 7.996 0.082 RESID 46 (A): N 120.544 120.544 122.451 -1.907 RESID 46 (A): HA 4.048 4.048 3.980 0.068 RESID 46 (A): CA 55.744 55.744 55.304 0.440 RESID 46 (A): CB 19.733 19.733 18.027 1.706 RESID 46 (A): H 8.518 8.518 8.876 -0.358 RESID 47 (L): N 116.461 116.461 118.747 -2.286 RESID 47 (L): HA 4.215 4.215 3.847 0.368 RESID 47 (L): CA 57.501 57.501 58.064 -0.563 RESID 47 (L): CB 41.086 41.086 41.579 -0.493 RESID 47 (L): H 8.676 8.676 8.678 -0.002 RESID 48 (K): N 120.958 120.958 120.134 0.824 RESID 48 (K): HA 3.600 3.600 3.788 -0.188 RESID 48 (K): CA 59.929 59.929 59.834 0.096 RESID 48 (K): CB 32.268 32.268 32.322 -0.054 RESID 48 (K): H 8.036 8.036 8.014 0.022 RESID 49 (I): N 120.407 120.407 120.389 0.018 RESID 49 (I): HA 3.599 3.599 3.921 -0.322 RESID 49 (I): CA 67.202 67.202 65.398 1.804 RESID 49 (I): CB 37.653 37.653 37.880 -0.227 RESID 49 (I): H 8.779 8.779 8.484 0.295 RESID 50 (A): N 120.480 120.480 122.984 -2.504 RESID 50 (A): HA 4.079 4.079 4.079 -0.000 RESID 50 (A): CA 55.623 55.623 55.222 0.401 RESID 50 (A): CB 18.005 18.005 18.175 -0.170 RESID 50 (A): H 8.173 8.173 8.569 -0.396 RESID 51 (Y): N 117.118 117.118 120.443 -3.325 RESID 51 (Y): HA 4.365 4.365 3.981 0.384 RESID 51 (Y): CA 61.433 61.433 61.947 -0.514 RESID 51 (Y): CB 38.223 38.223 38.304 -0.081 RESID 51 (Y): H 8.169 8.169 8.328 -0.159 RESID 52 (Y): N 118.548 118.548 115.987 2.561 RESID 52 (Y): HA 4.321 4.321 4.046 0.275 RESID 52 (Y): CA 62.969 62.969 61.069 1.900 RESID 52 (Y): CB 37.478 37.478 38.180 -0.702 RESID 52 (Y): H 9.062 9.062 8.174 0.888 RESID 53 (L): N 115.380 115.380 116.658 -1.278 RESID 53 (L): HA 4.537 4.537 4.071 0.466 RESID 53 (L): CA 54.144 54.144 56.560 -2.416 RESID 53 (L): CB 40.096 40.096 42.376 -2.280 RESID 53 (L): H 8.394 8.394 8.604 -0.210 RESID 54 (N): N 122.105 122.105 115.188 6.917 RESID 54 (N): HA 4.456 4.456 4.308 0.148 RESID 54 (N): CA 53.791 53.791 54.212 -0.421 RESID 54 (N): CB 37.758 37.758 37.295 0.463 RESID 54 (N): H 8.091 8.091 8.167 -0.076 RESID 55 (T): N 114.964 114.964 115.204 -0.240 RESID 55 (T): HA 4.947 4.947 4.598 0.349 RESID 55 (T): CA 60.062 60.062 60.986 -0.924 RESID 55 (T): CB 74.945 74.945 71.525 3.420 RESID 55 (T): H 8.248 8.248 7.965 0.283 RESID 56 (P): HA 4.610 4.610 4.580 0.030 RESID 56 (P): CA 62.842 62.842 62.556 0.286 RESID 56 (P): CB 31.946 31.946 32.436 -0.490 RESID 57 (L): N 127.597 127.597 125.987 1.610 RESID 57 (L): HA 4.071 4.071 4.060 0.011 RESID 57 (L): CA 59.722 59.722 58.827 0.895 RESID 57 (L): CB 41.493 41.493 42.172 -0.679 RESID 57 (L): H 9.958 9.958 8.605 1.353 RESID 58 (E): N 123.260 123.260 117.419 5.841 RESID 58 (E): HA 4.886 4.886 4.343 0.543 RESID 58 (E): CA 58.517 58.517 58.951 -0.434 RESID 58 (E): CB 29.058 29.058 29.215 -0.157 RESID 58 (E): H 9.353 9.353 8.626 0.727 RESID 59 (D): N 117.681 117.681 118.760 -1.079 RESID 59 (D): HA 4.654 4.654 4.480 0.174 RESID 59 (D): CA 55.623 55.623 56.592 -0.969 RESID 59 (D): CB 39.991 39.991 41.192 -1.201 RESID 59 (D): H 8.012 8.012 7.878 0.134 RESID 60 (I): N 119.519 119.519 115.530 3.989 RESID 60 (I): HA 3.543 3.543 3.695 -0.152 RESID 60 (I): CA 63.906 63.906 63.068 0.838 RESID 60 (I): CB 39.416 39.416 38.915 0.501 RESID 60 (I): H 8.210 8.210 7.138 1.072 RESID 61 (F): N 116.030 116.030 117.866 -1.836 RESID 61 (F): HA 5.446 5.446 5.544 -0.098 RESID 61 (F): CA 55.821 55.821 55.903 -0.082 RESID 61 (F): CB 41.965 41.965 41.353 0.612 RESID 61 (F): H 8.530 8.530 8.640 -0.110 RESID 62 (Q): N 116.829 116.829 120.102 -3.273 RESID 62 (Q): HA 5.057 5.057 4.847 0.210 RESID 62 (Q): CA 53.989 53.989 53.698 0.291 RESID 62 (Q): CB 31.828 31.828 32.327 -0.499 RESID 62 (Q): H 8.737 8.737 9.124 -0.387 RESID 63 (W): N 125.623 125.623 125.330 0.293 RESID 63 (W): HA 5.207 5.207 5.049 0.158 RESID 63 (W): CA 56.531 56.531 56.999 -0.468 RESID 63 (W): CB 30.704 30.704 30.634 0.070 RESID 63 (W): H 9.464 9.464 8.743 0.721 RESID 64 (Q): N 127.029 127.029 126.066 0.963 RESID 64 (Q): HA 4.198 4.198 4.262 -0.064 RESID 64 (Q): CA 51.502 51.502 52.242 -0.741 RESID 64 (Q): CB 30.673 30.673 28.948 1.726 RESID 64 (Q): H 7.977 7.977 8.251 -0.274 RESID 65 (P): HA 4.680 4.680 3.030 1.650 RESID 65 (P): CA 61.655 61.655 62.993 -1.338 RESID 65 (P): CB 31.500 31.500 32.465 -0.965 N HA C CA CB H RESID 3 (I): -19.407 0.174 ----- -0.215 -0.970 0.190 RESID 4 (N): -1.972 0.648 ----- 0.527 2.396 0.220 RESID 5 (N): -2.307 0.752 ----- -1.716 2.207 0.229 RESID 6 (L): -1.987 -0.087 ----- 1.116 -0.792 0.864 RESID 7 (K): -0.085 -0.041 ----- 0.895 0.908 1.287 RESID 8 (L): -4.078 0.128 ----- 0.152 0.131 0.108 RESID 9 (I): 0.186 0.256 ----- -2.348 -1.114 -0.451 RESID 10 (R): 0.090 0.096 ----- 0.776 -1.627 0.520 RESID 11 (E): -2.156 0.102 ----- -0.032 -0.080 0.852 RESID 12 (K): 3.409 0.162 ----- 0.035 -0.336 0.813 RESID 13 (K): 1.013 -0.010 ----- -0.443 -0.983 0.197 RESID 14 (K): -1.245 0.059 ----- 0.154 -1.525 0.778 RESID 15 (I): -2.034 0.421 ----- -0.885 2.272 -0.676 RESID 16 (S): 3.529 0.120 ----- -0.949 0.352 0.073 RESID 17 (Q): -4.291 -0.281 ----- 1.839 0.197 0.538 RESID 18 (S): -2.320 0.493 ----- 1.018 2.944 0.942 RESID 19 (E): 1.806 0.035 ----- -1.117 0.238 0.283 RESID 20 (L): -0.798 0.202 ----- -0.383 -0.537 -0.130 RESID 21 (A): -2.306 -0.227 ----- 0.175 -1.199 -0.350 RESID 22 (A): -4.364 0.306 ----- -0.294 -0.897 -0.431 RESID 23 (L): -0.012 0.392 ----- -0.107 0.175 -0.919 RESID 24 (L): -2.517 -0.171 ----- -0.796 1.481 -1.050 RESID 25 (E): 0.354 -0.020 ----- -0.401 -0.143 0.373 RESID 26 (V): -1.858 0.121 ----- -1.267 0.253 -0.035 RESID 27 (S): -1.616 0.167 ----- -1.639 -1.857 0.250 RESID 28 (R): -8.536 -0.216 ----- -0.367 -0.825 -0.702 RESID 29 (Q): 1.603 -0.063 ----- 0.216 -0.214 0.020 RESID 30 (T): 3.311 0.144 ----- 2.085 -1.780 0.488 RESID 31 (I): -4.344 -0.029 ----- -2.244 -1.642 -0.375 RESID 32 (N): -0.716 -0.036 ----- 1.075 0.809 -0.156 RESID 33 (G): 18.020 ----- ----- 0.310 ----- 0.024 RESID 34 (I): 1.503 0.560 ----- 1.049 0.148 0.473 RESID 35 (E): 2.829 0.202 ----- 0.501 -1.029 0.680 RESID 36 (K): -1.056 0.374 ----- -2.653 -1.800 0.268 RESID 37 (N): -0.056 -0.058 ----- 1.579 -3.172 -0.167 RESID 38 (K): -6.862 0.012 ----- -0.753 -0.506 0.344 RESID 39 (Y): 0.006 -0.180 ----- -0.660 0.921 -0.405 RESID 40 (N): 2.379 0.462 ----- -1.767 -0.643 0.347 RESID 41 (P): ----- -0.759 ----- -0.217 -0.588 ----- RESID 42 (S): 9.330 0.315 ----- -0.807 0.546 -0.208 RESID 43 (L): -4.672 -0.087 ----- -0.149 -0.640 0.515 RESID 44 (Q): -2.866 -0.346 ----- 0.750 0.073 0.253 RESID 45 (L): -0.014 -0.058 ----- -2.947 -0.865 0.082 RESID 46 (A): -1.907 0.068 ----- 0.440 1.706 -0.358 RESID 47 (L): -2.286 0.368 ----- -0.563 -0.493 -0.002 RESID 48 (K): 0.824 -0.188 ----- 0.096 -0.054 0.022 RESID 49 (I): 0.018 -0.322 ----- 1.804 -0.227 0.295 RESID 50 (A): -2.504 -0.000 ----- 0.401 -0.170 -0.396 RESID 51 (Y): -3.325 0.384 ----- -0.514 -0.081 -0.159 RESID 52 (Y): 2.561 0.275 ----- 1.900 -0.702 0.888 RESID 53 (L): -1.278 0.466 ----- -2.416 -2.280 -0.210 RESID 54 (N): 6.917 0.148 ----- -0.421 0.463 -0.076 RESID 55 (T): -0.240 0.349 ----- -0.924 3.420 0.283 RESID 56 (P): ----- 0.030 ----- 0.286 -0.490 ----- RESID 57 (L): 1.610 0.011 ----- 0.895 -0.679 1.353 RESID 58 (E): 5.841 0.543 ----- -0.434 -0.157 0.727 RESID 59 (D): -1.079 0.174 ----- -0.969 -1.201 0.134 RESID 60 (I): 3.989 -0.152 ----- 0.838 0.501 1.072 RESID 61 (F): -1.836 -0.098 ----- -0.082 0.612 -0.110 RESID 62 (Q): -3.273 0.210 ----- 0.291 -0.499 -0.387 RESID 63 (W): 0.293 0.158 ----- -0.468 0.070 0.721 RESID 64 (Q): 0.963 -0.064 ----- -0.741 1.726 -0.274 RESID 65 (P): ----- 1.650 ----- -1.338 -0.965 ----- DATA CS_STAT_INFO N RMS: 4.576 ppm Count: 61 Average Difference: 0.445 +/- 4.592 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 65 Average Difference: -0.130 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 64 Average Difference: 0.184 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 63 Average Difference: 0.147 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 61 Average Difference: -0.177 +/- 0.535 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 123.389 123.389 120.981 2.408 RESID 2 (I): HA 5.121 5.121 4.785 0.336 RESID 2 (I): CA 60.173 60.173 59.754 0.419 RESID 2 (I): CB 39.132 39.132 38.188 0.944 RESID 2 (I): H 9.112 9.112 7.830 1.282 RESID 3 (I): N 108.863 108.863 129.205 -20.342 RESID 3 (I): HA 4.433 4.433 4.212 0.221 RESID 3 (I): CA 60.154 60.154 60.577 -0.423 RESID 3 (I): CB 38.655 38.655 39.182 -0.527 RESID 3 (I): H 9.418 9.418 9.417 0.001 RESID 4 (N): N 123.919 123.919 126.327 -2.408 RESID 4 (N): HA 5.632 5.632 5.063 0.569 RESID 4 (N): CA 51.378 51.378 51.205 0.173 RESID 4 (N): CB 41.037 41.037 38.451 2.586 RESID 4 (N): H 9.056 9.056 8.883 0.173 RESID 5 (N): N 120.944 120.944 121.679 -0.735 RESID 5 (N): HA 5.443 5.443 4.749 0.694 RESID 5 (N): CA 51.415 51.415 52.730 -1.315 RESID 5 (N): CB 39.813 39.813 38.125 1.688 RESID 5 (N): H 9.383 9.383 9.163 0.220 RESID 6 (L): N 120.594 120.594 122.720 -2.126 RESID 6 (L): HA 3.767 3.767 3.829 -0.062 RESID 6 (L): CA 59.699 59.699 58.896 0.803 RESID 6 (L): CB 40.805 40.805 41.579 -0.774 RESID 6 (L): H 8.531 8.531 7.814 0.717 RESID 7 (K): N 118.212 118.212 118.101 0.111 RESID 7 (K): HA 3.933 3.933 4.145 -0.212 RESID 7 (K): CA 60.263 60.263 58.894 1.369 RESID 7 (K): CB 32.303 32.303 30.744 1.559 RESID 7 (K): H 8.933 8.933 8.270 0.663 RESID 8 (L): N 116.414 116.414 121.072 -4.658 RESID 8 (L): HA 4.173 4.173 4.042 0.131 RESID 8 (L): CA 57.390 57.390 57.452 -0.062 RESID 8 (L): CB 42.028 42.028 41.859 0.169 RESID 8 (L): H 7.667 7.667 7.562 0.105 RESID 9 (I): N 119.134 119.134 118.473 0.661 RESID 9 (I): HA 3.814 3.814 3.572 0.242 RESID 9 (I): CA 62.856 62.856 65.129 -2.273 RESID 9 (I): CB 36.462 36.462 37.638 -1.176 RESID 9 (I): H 8.226 8.226 8.606 -0.380 RESID 10 (R): N 120.162 120.162 120.218 -0.056 RESID 10 (R): HA 3.901 3.901 3.840 0.061 RESID 10 (R): CA 60.727 60.727 59.849 0.878 RESID 10 (R): CB 28.499 28.499 30.144 -1.645 RESID 10 (R): H 9.260 9.260 8.668 0.592 RESID 11 (E): N 115.948 115.948 117.327 -1.379 RESID 11 (E): HA 4.173 4.173 4.151 0.022 RESID 11 (E): CA 59.386 59.386 58.769 0.617 RESID 11 (E): CB 28.914 28.914 28.985 -0.071 RESID 11 (E): H 8.701 8.701 8.725 -0.024 RESID 12 (K): N 122.900 122.900 119.886 3.014 RESID 12 (K): HA 4.222 4.222 4.085 0.137 RESID 12 (K): CA 59.416 59.416 58.839 0.577 RESID 12 (K): CB 31.998 31.998 32.431 -0.433 RESID 12 (K): H 8.254 8.254 7.516 0.738 RESID 13 (K): N 116.385 116.385 114.929 1.456 RESID 13 (K): HA 4.297 4.297 4.424 -0.127 RESID 13 (K): CA 55.031 55.031 55.310 -0.279 RESID 13 (K): CB 31.549 31.549 32.826 -1.277 RESID 13 (K): H 7.809 7.809 7.584 0.225 RESID 14 (K): N 115.317 115.317 117.693 -2.376 RESID 14 (K): HA 3.982 3.982 3.908 0.075 RESID 14 (K): CA 56.888 56.888 56.870 0.018 RESID 14 (K): CB 28.286 28.286 30.069 -1.783 RESID 14 (K): H 8.069 8.069 7.741 0.328 RESID 15 (I): N 118.431 118.431 120.628 -2.197 RESID 15 (I): HA 4.623 4.623 4.189 0.434 RESID 15 (I): CA 59.199 59.199 59.541 -0.342 RESID 15 (I): CB 40.896 40.896 38.657 2.239 RESID 15 (I): H 7.569 7.569 8.098 -0.529 RESID 16 (S): N 125.034 125.034 123.490 1.544 RESID 16 (S): HA 4.585 4.585 4.639 -0.054 RESID 16 (S): CA 57.004 57.004 57.689 -0.685 RESID 16 (S): CB 64.914 64.914 64.774 0.140 RESID 16 (S): H 9.440 9.440 8.633 0.807 RESID 17 (Q): N 120.228 120.228 121.203 -0.975 RESID 17 (Q): HA 3.787 3.787 4.027 -0.240 RESID 17 (Q): CA 61.516 61.516 59.471 2.045 RESID 17 (Q): CB 29.051 29.051 27.878 1.173 RESID 17 (Q): H 9.527 9.527 8.895 0.632 RESID 18 (S): N 112.979 112.979 114.469 -1.490 RESID 18 (S): HA 4.531 4.531 4.073 0.458 RESID 18 (S): CA 62.872 62.872 61.992 0.880 RESID 18 (S): CB 65.338 65.338 62.762 2.576 RESID 18 (S): H 8.949 8.949 8.741 0.208 RESID 19 (E): N 124.147 124.147 121.838 2.309 RESID 19 (E): HA 4.107 4.107 4.041 0.066 RESID 19 (E): CA 58.613 58.613 58.590 0.023 RESID 19 (E): CB 29.539 29.539 28.892 0.647 RESID 19 (E): H 8.331 8.331 8.001 0.330 RESID 20 (L): N 119.943 119.943 121.404 -1.461 RESID 20 (L): HA 4.154 4.154 4.007 0.147 RESID 20 (L): CA 57.574 57.574 57.742 -0.168 RESID 20 (L): CB 41.005 41.005 41.433 -0.428 RESID 20 (L): H 8.314 8.314 7.639 0.675 RESID 21 (A): N 119.877 119.877 121.658 -1.781 RESID 21 (A): HA 3.724 3.724 3.979 -0.255 RESID 21 (A): CA 55.454 55.454 55.137 0.317 RESID 21 (A): CB 16.861 16.861 18.093 -1.232 RESID 21 (A): H 8.588 8.588 8.791 -0.203 RESID 22 (A): N 117.330 117.330 121.933 -4.603 RESID 22 (A): HA 4.264 4.264 4.005 0.259 RESID 22 (A): CA 54.609 54.609 54.721 -0.112 RESID 22 (A): CB 17.656 17.656 18.500 -0.844 RESID 22 (A): H 7.813 7.813 8.212 -0.399 RESID 23 (L): N 118.586 118.586 117.805 0.781 RESID 23 (L): HA 3.961 3.961 3.664 0.297 RESID 23 (L): CA 57.100 57.100 57.137 -0.037 RESID 23 (L): CB 41.424 41.424 41.372 0.052 RESID 23 (L): H 7.538 7.538 8.190 -0.652 RESID 24 (L): N 114.488 114.488 117.359 -2.871 RESID 24 (L): HA 4.264 4.264 4.400 -0.136 RESID 24 (L): CA 54.794 54.794 55.759 -0.965 RESID 24 (L): CB 43.433 43.433 42.381 1.052 RESID 24 (L): H 7.449 7.449 7.754 -0.305 RESID 25 (E): N 114.895 114.895 115.534 -0.639 RESID 25 (E): HA 3.966 3.966 4.013 -0.047 RESID 25 (E): CA 57.148 57.148 57.357 -0.209 RESID 25 (E): CB 26.993 26.993 27.628 -0.635 RESID 25 (E): H 8.029 8.029 7.639 0.390 RESID 26 (V): N 109.738 109.738 111.676 -1.938 RESID 26 (V): HA 4.890 4.890 4.797 0.093 RESID 26 (V): CA 58.281 58.281 59.151 -0.870 RESID 26 (V): CB 35.295 35.295 34.306 0.989 RESID 26 (V): H 7.989 7.989 8.087 -0.098 RESID 27 (S): N 114.381 114.381 114.920 -0.539 RESID 27 (S): HA 4.644 4.644 4.586 0.058 RESID 27 (S): CA 56.445 56.445 57.062 -0.617 RESID 27 (S): CB 62.251 62.251 64.886 -2.635 RESID 27 (S): H 8.618 8.618 8.265 0.353 RESID 28 (R): N 115.323 115.323 123.302 -7.979 RESID 28 (R): HA 3.748 3.748 4.039 -0.291 RESID 28 (R): CA 59.919 59.919 60.298 -0.379 RESID 28 (R): CB 29.050 29.050 30.224 -1.174 RESID 28 (R): H 8.242 8.242 8.895 -0.653 RESID 29 (Q): N 117.343 117.343 117.502 -0.159 RESID 29 (Q): HA 4.174 4.174 4.107 0.067 RESID 29 (Q): CA 59.085 59.085 58.796 0.289 RESID 29 (Q): CB 27.568 27.568 27.766 -0.198 RESID 29 (Q): H 8.827 8.827 8.119 0.708 RESID 30 (T): N 119.996 119.996 117.846 2.150 RESID 30 (T): HA 4.434 4.434 4.390 0.044 RESID 30 (T): CA 67.621 67.621 65.561 2.060 RESID 30 (T): CB 66.513 66.513 68.498 -1.985 RESID 30 (T): H 8.132 8.132 7.685 0.447 RESID 31 (I): N 118.828 118.828 121.920 -3.092 RESID 31 (I): HA 3.786 3.786 3.811 -0.025 RESID 31 (I): CA 61.029 61.029 63.444 -2.415 RESID 31 (I): CB 35.077 35.077 36.379 -1.302 RESID 31 (I): H 7.163 7.163 7.462 -0.299 RESID 32 (N): N 118.098 118.098 119.065 -0.967 RESID 32 (N): HA 4.355 4.355 4.472 -0.117 RESID 32 (N): CA 57.254 57.254 56.905 0.349 RESID 32 (N): CB 39.248 39.248 38.219 1.028 RESID 32 (N): H 8.656 8.656 9.170 -0.514 RESID 33 (G): N 124.952 124.952 108.749 16.203 RESID 33 (G): CA 47.140 47.140 46.722 0.418 RESID 33 (G): H 8.643 8.643 8.698 -0.055 RESID 34 (I): N 122.233 122.233 121.617 0.616 RESID 34 (I): HA 4.304 4.304 4.178 0.126 RESID 34 (I): CA 64.804 64.804 64.391 0.413 RESID 34 (I): CB 38.286 38.286 38.270 0.016 RESID 34 (I): H 8.203 8.203 7.400 0.803 RESID 35 (E): N 120.686 120.686 117.766 2.920 RESID 35 (E): HA 4.214 4.214 4.156 0.058 RESID 35 (E): CA 59.692 59.692 59.045 0.647 RESID 35 (E): CB 28.852 28.852 29.899 -1.047 RESID 35 (E): H 8.575 8.575 8.312 0.263 RESID 36 (K): N 116.029 116.029 119.014 -2.985 RESID 36 (K): HA 4.521 4.521 4.114 0.407 RESID 36 (K): CA 55.507 55.507 57.968 -2.461 RESID 36 (K): CB 31.939 31.939 33.300 -1.361 RESID 36 (K): H 8.107 8.107 8.597 -0.490 RESID 37 (N): N 114.692 114.692 113.824 0.868 RESID 37 (N): HA 4.749 4.749 4.717 0.032 RESID 37 (N): CA 54.788 54.788 53.255 1.533 RESID 37 (N): CB 36.949 36.949 38.124 -1.175 RESID 37 (N): H 8.240 8.240 7.794 0.446 RESID 38 (K): N 115.098 115.098 119.875 -4.777 RESID 38 (K): HA 4.436 4.436 4.524 -0.088 RESID 38 (K): CA 56.178 56.178 56.849 -0.671 RESID 38 (K): CB 33.236 33.236 35.171 -1.935 RESID 38 (K): H 8.727 8.727 8.512 0.215 RESID 39 (Y): N 117.011 117.011 116.408 0.603 RESID 39 (Y): HA 4.629 4.629 4.825 -0.196 RESID 39 (Y): CA 55.559 55.559 56.089 -0.530 RESID 39 (Y): CB 39.903 39.903 39.374 0.529 RESID 39 (Y): H 7.087 7.087 7.048 0.039 RESID 40 (N): N 123.595 123.595 119.820 3.775 RESID 40 (N): HA 5.253 5.253 5.031 0.222 RESID 40 (N): CA 49.772 49.772 51.181 -1.409 RESID 40 (N): CB 38.476 38.476 40.392 -1.916 RESID 40 (N): H 8.842 8.842 8.550 0.292 RESID 41 (P): HA 3.809 3.809 4.462 -0.653 RESID 41 (P): CA 62.529 62.529 62.416 0.113 RESID 41 (P): CB 31.561 31.561 32.120 -0.559 RESID 42 (S): N 125.580 125.580 115.333 10.247 RESID 42 (S): HA 4.581 4.581 4.274 0.307 RESID 42 (S): CA 57.380 57.380 57.806 -0.426 RESID 42 (S): CB 64.562 64.562 63.512 1.050 RESID 42 (S): H 8.033 8.033 8.226 -0.193 RESID 43 (L): N 120.759 120.759 124.959 -4.200 RESID 43 (L): HA 3.914 3.914 4.033 -0.119 RESID 43 (L): CA 58.345 58.345 58.626 -0.281 RESID 43 (L): CB 40.856 40.856 41.679 -0.823 RESID 43 (L): H 9.289 9.289 8.631 0.658 RESID 44 (Q): N 115.948 115.948 118.908 -2.960 RESID 44 (Q): HA 3.727 3.727 4.071 -0.344 RESID 44 (Q): CA 60.136 60.136 59.360 0.776 RESID 44 (Q): CB 28.250 28.250 28.242 0.008 RESID 44 (Q): H 8.906 8.906 8.597 0.309 RESID 45 (L): N 119.419 119.419 119.552 -0.133 RESID 45 (L): HA 3.925 3.925 4.042 -0.117 RESID 45 (L): CA 54.604 54.604 57.285 -2.681 RESID 45 (L): CB 40.627 40.627 41.379 -0.752 RESID 45 (L): H 8.078 8.078 7.982 0.096 RESID 46 (A): N 120.544 120.544 122.548 -2.004 RESID 46 (A): HA 4.048 4.048 3.954 0.094 RESID 46 (A): CA 55.744 55.744 55.369 0.375 RESID 46 (A): CB 19.733 19.733 17.959 1.774 RESID 46 (A): H 8.518 8.518 8.900 -0.382 RESID 47 (L): N 116.461 116.461 118.738 -2.277 RESID 47 (L): HA 4.215 4.215 3.862 0.353 RESID 47 (L): CA 57.501 57.501 58.064 -0.563 RESID 47 (L): CB 41.086 41.086 41.565 -0.479 RESID 47 (L): H 8.676 8.676 8.527 0.149 RESID 48 (K): N 120.958 120.958 120.255 0.703 RESID 48 (K): HA 3.600 3.600 3.676 -0.077 RESID 48 (K): CA 59.929 59.929 59.797 0.133 RESID 48 (K): CB 32.268 32.268 32.284 -0.016 RESID 48 (K): H 8.036 8.036 8.247 -0.211 RESID 49 (I): N 120.407 120.407 120.207 0.200 RESID 49 (I): HA 3.599 3.599 3.931 -0.332 RESID 49 (I): CA 67.202 67.202 65.768 1.434 RESID 49 (I): CB 37.653 37.653 38.046 -0.393 RESID 49 (I): H 8.779 8.779 8.640 0.139 RESID 50 (A): N 120.480 120.480 123.143 -2.663 RESID 50 (A): HA 4.079 4.079 4.093 -0.014 RESID 50 (A): CA 55.623 55.623 55.273 0.350 RESID 50 (A): CB 18.005 18.005 18.362 -0.357 RESID 50 (A): H 8.173 8.173 8.528 -0.355 RESID 51 (Y): N 117.118 117.118 120.320 -3.202 RESID 51 (Y): HA 4.365 4.365 3.979 0.386 RESID 51 (Y): CA 61.433 61.433 62.270 -0.837 RESID 51 (Y): CB 38.223 38.223 38.485 -0.262 RESID 51 (Y): H 8.169 8.169 8.535 -0.366 RESID 52 (Y): N 118.548 118.548 116.236 2.312 RESID 52 (Y): HA 4.321 4.321 4.183 0.138 RESID 52 (Y): CA 62.969 62.969 61.200 1.769 RESID 52 (Y): CB 37.478 37.478 38.024 -0.546 RESID 52 (Y): H 9.062 9.062 8.083 0.979 RESID 53 (L): N 115.380 115.380 115.977 -0.597 RESID 53 (L): HA 4.537 4.537 4.101 0.436 RESID 53 (L): CA 54.144 54.144 56.248 -2.104 RESID 53 (L): CB 40.096 40.096 41.826 -1.730 RESID 53 (L): H 8.394 8.394 8.224 0.170 RESID 54 (N): N 122.105 122.105 113.199 8.906 RESID 54 (N): HA 4.456 4.456 4.335 0.121 RESID 54 (N): CA 53.791 53.791 53.602 0.189 RESID 54 (N): CB 37.758 37.758 37.006 0.752 RESID 54 (N): H 8.091 8.091 7.758 0.333 RESID 55 (T): N 114.964 114.964 114.694 0.270 RESID 55 (T): HA 4.947 4.947 4.782 0.165 RESID 55 (T): CA 60.062 60.062 59.691 0.371 RESID 55 (T): CB 74.945 74.945 70.411 4.534 RESID 55 (T): H 8.248 8.248 7.856 0.392 RESID 56 (P): HA 4.610 4.610 4.510 0.100 RESID 56 (P): CA 62.842 62.842 62.360 0.482 RESID 56 (P): CB 31.946 31.946 32.548 -0.602 RESID 57 (L): N 127.597 127.597 125.857 1.740 RESID 57 (L): HA 4.071 4.071 4.090 -0.019 RESID 57 (L): CA 59.722 59.722 58.949 0.773 RESID 57 (L): CB 41.493 41.493 42.160 -0.667 RESID 57 (L): H 9.958 9.958 8.613 1.345 RESID 58 (E): N 123.260 123.260 117.502 5.758 RESID 58 (E): HA 4.886 4.886 4.383 0.503 RESID 58 (E): CA 58.517 58.517 59.131 -0.614 RESID 58 (E): CB 29.058 29.058 29.059 -0.001 RESID 58 (E): H 9.353 9.353 8.672 0.680 RESID 59 (D): N 117.681 117.681 118.236 -0.555 RESID 59 (D): HA 4.654 4.654 4.482 0.172 RESID 59 (D): CA 55.623 55.623 56.197 -0.574 RESID 59 (D): CB 39.991 39.991 40.834 -0.843 RESID 59 (D): H 8.012 8.012 7.623 0.389 RESID 60 (I): N 119.519 119.519 117.856 1.663 RESID 60 (I): HA 3.543 3.543 3.744 -0.201 RESID 60 (I): CA 63.906 63.906 64.025 -0.119 RESID 60 (I): CB 39.416 39.416 39.309 0.107 RESID 60 (I): H 8.210 8.210 7.391 0.819 RESID 61 (F): N 116.030 116.030 118.146 -2.116 RESID 61 (F): HA 5.446 5.446 5.558 -0.112 RESID 61 (F): CA 55.821 55.821 55.599 0.222 RESID 61 (F): CB 41.965 41.965 39.675 2.290 RESID 61 (F): H 8.530 8.530 8.766 -0.236 RESID 62 (Q): N 116.829 116.829 122.031 -5.202 RESID 62 (Q): HA 5.057 5.057 5.049 0.008 RESID 62 (Q): CA 53.989 53.989 53.788 0.201 RESID 62 (Q): CB 31.828 31.828 31.294 0.534 RESID 62 (Q): H 8.737 8.737 9.137 -0.400 RESID 63 (W): N 125.623 125.623 122.277 3.346 RESID 63 (W): HA 5.207 5.207 5.338 -0.131 RESID 63 (W): CA 56.531 56.531 55.564 0.967 RESID 63 (W): CB 30.704 30.704 30.479 0.225 RESID 63 (W): H 9.464 9.464 8.907 0.557 RESID 64 (Q): N 127.029 127.029 119.467 7.562 RESID 64 (Q): HA 4.198 4.198 4.261 -0.063 RESID 64 (Q): CA 51.502 51.502 52.147 -0.645 RESID 64 (Q): CB 30.673 30.673 30.023 0.650 RESID 64 (Q): H 7.977 7.977 8.192 -0.215 RESID 65 (P): HA 4.680 4.680 4.548 0.132 RESID 65 (P): CA 61.655 61.655 64.453 -2.798 RESID 65 (P): CB 31.500 31.500 32.246 -0.746 N HA C CA CB H RESID 3 (I): -20.342 0.221 ----- -0.423 -0.527 0.001 RESID 4 (N): -2.408 0.569 ----- 0.173 2.586 0.173 RESID 5 (N): -0.735 0.694 ----- -1.315 1.688 0.220 RESID 6 (L): -2.126 -0.062 ----- 0.803 -0.774 0.717 RESID 7 (K): 0.111 -0.212 ----- 1.369 1.559 0.663 RESID 8 (L): -4.658 0.131 ----- -0.062 0.169 0.105 RESID 9 (I): 0.661 0.242 ----- -2.273 -1.176 -0.380 RESID 10 (R): -0.056 0.061 ----- 0.878 -1.645 0.592 RESID 11 (E): -1.379 0.022 ----- 0.617 -0.071 -0.024 RESID 12 (K): 3.014 0.137 ----- 0.577 -0.433 0.738 RESID 13 (K): 1.456 -0.127 ----- -0.279 -1.277 0.225 RESID 14 (K): -2.376 0.075 ----- 0.018 -1.783 0.328 RESID 15 (I): -2.197 0.434 ----- -0.342 2.239 -0.529 RESID 16 (S): 1.544 -0.054 ----- -0.685 0.140 0.807 RESID 17 (Q): -0.975 -0.240 ----- 2.045 1.173 0.632 RESID 18 (S): -1.490 0.458 ----- 0.880 2.576 0.208 RESID 19 (E): 2.309 0.066 ----- 0.023 0.647 0.330 RESID 20 (L): -1.461 0.147 ----- -0.168 -0.428 0.675 RESID 21 (A): -1.781 -0.255 ----- 0.317 -1.232 -0.203 RESID 22 (A): -4.603 0.259 ----- -0.112 -0.844 -0.399 RESID 23 (L): 0.781 0.297 ----- -0.037 0.052 -0.652 RESID 24 (L): -2.871 -0.136 ----- -0.965 1.052 -0.305 RESID 25 (E): -0.639 -0.047 ----- -0.209 -0.635 0.390 RESID 26 (V): -1.938 0.093 ----- -0.870 0.989 -0.098 RESID 27 (S): -0.539 0.058 ----- -0.617 -2.635 0.353 RESID 28 (R): -7.979 -0.291 ----- -0.379 -1.174 -0.653 RESID 29 (Q): -0.159 0.067 ----- 0.289 -0.198 0.708 RESID 30 (T): 2.150 0.044 ----- 2.060 -1.985 0.447 RESID 31 (I): -3.092 -0.025 ----- -2.415 -1.302 -0.299 RESID 32 (N): -0.967 -0.117 ----- 0.349 1.028 -0.514 RESID 33 (G): 16.203 ----- ----- 0.418 ----- -0.055 RESID 34 (I): 0.616 0.126 ----- 0.413 0.016 0.803 RESID 35 (E): 2.920 0.058 ----- 0.647 -1.047 0.263 RESID 36 (K): -2.985 0.407 ----- -2.461 -1.361 -0.490 RESID 37 (N): 0.868 0.032 ----- 1.533 -1.175 0.446 RESID 38 (K): -4.777 -0.088 ----- -0.671 -1.935 0.215 RESID 39 (Y): 0.603 -0.196 ----- -0.530 0.529 0.039 RESID 40 (N): 3.775 0.222 ----- -1.409 -1.916 0.292 RESID 41 (P): ----- -0.653 ----- 0.113 -0.559 ----- RESID 42 (S): 10.247 0.307 ----- -0.426 1.050 -0.193 RESID 43 (L): -4.200 -0.119 ----- -0.281 -0.823 0.658 RESID 44 (Q): -2.960 -0.344 ----- 0.776 0.008 0.309 RESID 45 (L): -0.133 -0.117 ----- -2.681 -0.752 0.096 RESID 46 (A): -2.004 0.094 ----- 0.375 1.774 -0.382 RESID 47 (L): -2.277 0.353 ----- -0.563 -0.479 0.149 RESID 48 (K): 0.703 -0.077 ----- 0.133 -0.016 -0.211 RESID 49 (I): 0.200 -0.332 ----- 1.434 -0.393 0.139 RESID 50 (A): -2.663 -0.014 ----- 0.350 -0.357 -0.355 RESID 51 (Y): -3.202 0.386 ----- -0.837 -0.262 -0.366 RESID 52 (Y): 2.312 0.138 ----- 1.769 -0.546 0.979 RESID 53 (L): -0.597 0.436 ----- -2.104 -1.730 0.170 RESID 54 (N): 8.906 0.121 ----- 0.189 0.752 0.333 RESID 55 (T): 0.270 0.165 ----- 0.371 4.534 0.392 RESID 56 (P): ----- 0.100 ----- 0.482 -0.602 ----- RESID 57 (L): 1.740 -0.019 ----- 0.773 -0.667 1.345 RESID 58 (E): 5.758 0.503 ----- -0.614 -0.001 0.680 RESID 59 (D): -0.555 0.172 ----- -0.574 -0.843 0.389 RESID 60 (I): 1.663 -0.201 ----- -0.119 0.107 0.819 RESID 61 (F): -2.116 -0.112 ----- 0.222 2.290 -0.236 RESID 62 (Q): -5.202 0.008 ----- 0.201 0.534 -0.400 RESID 63 (W): 3.346 -0.131 ----- 0.967 0.225 0.557 RESID 64 (Q): 7.562 -0.063 ----- -0.645 0.650 -0.215 RESID 65 (P): ----- 0.132 ----- -2.798 -0.746 ----- DATA CS_STAT_INFO N RMS: 4.629 ppm Count: 61 Average Difference: 0.267 +/- 4.659 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 65 Average Difference: -0.084 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 64 Average Difference: 0.092 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 63 Average Difference: 0.080 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 61 Average Difference: -0.192 +/- 0.471 ppm